Re: Final model-free run with dauvergne_protocol.py -- September 20, 2012 - 21:34

Edward,

We started the dauvergne_protocol.py again from scratch and we do see a few warning messages in the initial local_tm run. Here is what we see right before each tm grid search (the example is from the log file for tm0):

relax> pipe.copy(pipe_from='origin - mf (Tue Sep 18 14:19:13 2012)', pipe_to='tm0 - mf (Tue Sep 18 14:19:13 2012)', bundle_to='mf (Tue Sep 18 14:19:13 2012)')

relax> pipe.switch(pipe_name='tm0 - mf (Tue Sep 18 14:19:13 2012)')

relax> model_free.select_model(model='tm0', spin_id=None)

relax> grid_search(lower=None, upper=None, inc=11, constraints=True, verbosity=1)


Over-fit spin deselection.

RelaxWarning: The spin '#2KB5_mol1:2@N' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:3@N' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:4@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:4@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:5@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:5@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:6@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:6@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:7@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:7@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:8@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:8@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:9@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:9@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:10@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:10@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:11@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:11@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:12@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:12@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:13@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:13@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:14@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:14@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:15@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:15@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:16@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:16@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:17@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:17@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:18@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:18@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:19@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:19@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:20@N' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:21@N' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:22@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:22@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:23@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:23@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:24@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:24@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:25@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:25@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:26@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:26@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:27@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:27@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:28@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:28@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:29@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:29@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:30@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:30@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:31@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:31@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:32@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:32@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:33@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:33@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:34@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:34@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:35@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:35@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:36@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:36@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:37@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:37@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:38@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:38@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:39@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:39@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:40@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:40@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:41@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:41@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:42@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:42@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:43@N' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:43@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:43@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:44@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:44@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:45@N' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:45@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:45@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:46@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:46@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:47@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:47@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:48@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:48@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:49@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:49@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:50@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:50@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:51@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:51@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:52@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:52@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:53@N' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:53@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:53@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:54@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:54@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:55@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:55@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:56@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:56@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:57@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:57@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:58@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:58@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:59@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:59@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:60@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:60@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:61@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:61@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:62@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:62@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:63@N' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:64@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:64@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:65@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:65@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:66@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:66@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:67@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:67@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:68@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:68@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:69@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:69@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:70@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:70@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:71@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:71@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:72@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:72@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:73@N' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:73@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:73@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:74@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:74@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:75@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:75@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:76@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:76@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:77@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:77@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:78@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:78@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:79@N' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:80@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:80@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:81@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:81@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:82@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:82@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:83@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:83@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:84@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:84@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:85@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:85@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:86@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:86@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:87@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:87@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:88@N' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:89@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:89@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:90@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:90@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:91@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:91@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:92@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:92@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:93@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:93@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:94@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:94@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:95@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:95@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:96@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:96@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:97@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:97@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:98@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:98@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:99@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:99@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:100@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:100@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:101@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:101@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:102@N' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:103@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:103@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:104@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:104@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:105@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:105@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:106@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:106@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:107@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:107@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:108@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:108@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:109@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:109@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:110@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:110@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:111@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:111@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:112@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:112@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:113@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:113@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:114@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:114@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:115@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:115@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:116@N' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:117@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:117@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:118@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:118@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:119@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:119@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:120@N' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:121@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:121@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:122@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:122@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:123@N' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:124@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:124@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:125@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:125@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:126@N' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:127@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:127@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:128@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:128@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:129@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:129@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:130@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:130@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:131@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:131@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:132@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:132@H' has been deselected because of missing relaxation data.
RelaxWarning: The spin '#2KB5_mol1:133@H' has been deselected because of an absence of relaxation mechanisms.
RelaxWarning: The spin '#2KB5_mol1:133@H' has been deselected because of missing relaxation data.

Also, for some reason the script won't go farther than tm8 and stops during the tm8 calculations. The log file for local_tm literally stops like this in the middle of the tm8 grid search:

Fitting to spin '#2KB5_mol1:81@N'

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

Grid search

~~~~~~~~~~~

Searching through 1771561 grid nodes.

k: 0        xk: [        1000,           0,           0,           0,           0,           0] fk: 16629.3251764       

k: 122      xk: [        2100,         0.1,           0,         0.1,           0,           0] fk: 6201.24914711       

k: 232      xk: [        2100,         0.2,           0,         0.2,           0,           0] fk: 4113.41879133       

k: 331      xk: [        2100,         0.3,           0,         0.

There is nothing wrong with residue 81, but that could certainly explain why the final run was generating error messages. Regardless, relax still creates the tm0 to tm9 folders and results.bz2 files. I am a bit confused.

Any idea what's going on?

Nick

--

Nicolas Doucet

Assistant Professor

INRS - Institut Armand-Frappier

University of Quebec

Institut Pasteur International Network

531 Boulevard des Prairies

Laval (Quebec) H7V 1B7 CANADA

Phone: (450) 687-5010 #4212

Fax: (450) 686-5501

Email: nicolas.doucet@xxxxxxxxxxx

Web: http://www.profs.inrs.ca/ndoucet/

--

On 2012-09-18, at 5:24 AM, Edward d'Auvergne <edward.dauvergne@xxxxxxxxx> wrote:

Hi Nick,

This is a difficult one.  I would guess that something has failed
earlier on in the analysis which has then triggered this later
failure.  My guess is that in the model selection part of the protocol
that no models were selected.  I would carefully look back at the
messages and try to find anything suspicious.  If these are lost, you
can run relax with:

$ relax --log log my_script.py

or:

$ relax --log log --gui

and then all the messages will be stored in the massive 'log' file.  I
would also appreciate if you could submit a bug report via
https://gna.org/bugs/?func=additem&group=relax.  If this is a problem
earlier in the protocol, I would like to modify the protocol to catch
the problem when it occurs and throw a RelaxError at that point
explaining the problem.  The error you are seeing is not very
informative as to the real problem, so I would consider not having a
proper RelaxError thrown at the correct position in the protocol as
being a bug.

Cheers,

Edward



On 17 September 2012 22:57, Nicolas Doucet <nicolas.doucet@xxxxxxxxxxx> wrote:

Hi all,

We ran the model-free dauvergne_protocol.py for DIFF_MODEL I-V without any
issue. Now relax crashes with the following error when running the final
run:

relax> monte_carlo.create_data(method='back_calc')
RelaxError: The specific model has not been selected or set up.

(Our full script is copied below.)

Are we missing something here?

Thanks for the input.

Nick Doucet


--
Nicolas Doucet
Assistant Professor
INRS - Institut Armand-Frappier
University of Quebec
Institut Pasteur International Network
531 Boulevard des Prairies
Laval (Quebec) H7V 1B7 CANADA
Phone: (450) 687-5010 #4212
Fax: (450) 686-5501
Email: nicolas.doucet@xxxxxxxxxxx
Web: http://www.profs.inrs.ca/ndoucet/
--


                                           relax 2.1.0

                             Molecular dynamics by NMR data analysis

                            Copyright (C) 2001-2006 Edward d'Auvergne
                        Copyright (C) 2006-2012 the relax development team

This is free software which you are welcome to modify and redistribute under
the conditions of the
GNU General Public License (GPL).  This program, including all modules, is
licensed under the GPL
and comes with absolutely no warranty.  For details type 'GPL' within the
relax prompt.

Assistance in using the relax prompt and scripting interface can be accessed
by typing 'help' within
the prompt.

Processor fabric:  Uni-processor.

script = 'dauvergne_protocol.py'
----------------------------------------------------------------------------------------------------

###############################################################################
#
#
# Copyright (C) 2004-2012 Edward d'Auvergne
#
#
#
# This file is part of the program relax (http://www.nmr-relax.com).
#
#
#
# This program is free software: you can redistribute it and/or modify
#
# it under the terms of the GNU General Public License as published by
#
# the Free Software Foundation, either version 3 of the License, or
#
# (at your option) any later version.
#
#
#
# This program is distributed in the hope that it will be useful,
#
# but WITHOUT ANY WARRANTY; without even the implied warranty of
#
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
#
# GNU General Public License for more details.
#
#
#
# You should have received a copy of the GNU General Public License
#
# along with this program.  If not, see <http://www.gnu.org/licenses/>.
#
#
#
###############################################################################

"""Script for black-box model-free analysis.

This script is designed for those who appreciate black-boxes or those who
appreciate complex code.  Importantly data at multiple magnetic field
strengths is essential for this analysis.  The script will need to be
heavily tailored to the molecule in question by changing the variables just
below this documentation.  If you would like to change how model-free
analysis is performed, the code in the class Main can be changed as needed.
For a description of object-oriented coding in python using classes,
functions/methods, self, etc., see the python tutorial.

If you have obtained this script without the program relax, please visit
http://www.nmr-relax.com.


References
==========

The model-free optimisation methodology herein is that of:

   d'Auvergne, E. J. and Gooley, P. R. (2008b). Optimisation of NMR dynamic
models II. A new methodology for the dual optimisation of the model-free
parameters and the Brownian rotational diffusion tensor. J. Biomol. NMR,
40(2), 121-133

Other references for features of this script include model-free model
selection using Akaike's Information Criterion:

   d'Auvergne, E. J. and Gooley, P. R. (2003). The use of model selection
in the model-free analysis of protein dynamics. J. Biomol. NMR, 25(1),
25-39.

The elimination of failed model-free models and Monte Carlo simulations:

   d'Auvergne, E. J. and Gooley, P. R. (2006). Model-free model
elimination: A new step in the model-free dynamic analysis of NMR relaxation
data. J. Biomol. NMR, 35(2), 117-135.

Significant model-free optimisation improvements:

   d'Auvergne, E. J. and Gooley, P. R. (2008a). Optimisation of NMR dynamic
models I. Minimisation algorithms and their performance within the
model-free and Brownian rotational diffusion spaces. J. Biomol. NMR, 40(2),
107-109.

Rather than searching for the lowest chi-squared value, this script searches
for the model with the lowest AIC criterion.  This complex multi-universe,
multi-dimensional search is formulated using set theory as the universal
solution:

   d'Auvergne, E. J. and Gooley, P. R. (2007). Set theory formulation of
the model-free problem and the diffusion seeded model-free paradigm. 3(7),
483-494.

The basic three references for the original and extended model-free theories
are:

   Lipari, G. and Szabo, A. (1982a). Model-free approach to the
interpretation of nuclear magnetic-resonance relaxation in macromolecules I.
Theory and range of validity. J. Am. Chem. Soc., 104(17), 4546-4559.

   Lipari, G. and Szabo, A. (1982b). Model-free approach to the
interpretation of nuclear magnetic-resonance relaxation in macromolecules
II. Analysis of experimental results. J. Am. Chem. Soc., 104(17), 4559-4570.

   Clore, G. M., Szabo, A., Bax, A., Kay, L. E., Driscoll, P. C., and
Gronenborn, A.M. (1990). Deviations from the simple 2-parameter model-free
approach to the interpretation of N-15 nuclear magnetic-relaxation of
proteins. J. Am. Chem. Soc., 112(12), 4989-4991.


How to use this script
======================

The value of the variable DIFF_MODEL will determine the behaviour of this
script.  The five diffusion models used in this script are:

   Model I   (MI)   - Local tm.
   Model II  (MII)  - Sphere.
   Model III (MIII) - Prolate spheroid.
   Model IV  (MIV)  - Oblate spheroid.
   Model V   (MV)   - Ellipsoid.

Model I must be optimised prior to any of the other diffusion models, while
the Models II to V can be optimised in any order.  To select the various
models, set the variable DIFF_MODEL to the following strings:

   MI   - 'local_tm'
   MII  - 'sphere'
   MIII - 'prolate'
   MIV  - 'oblate'
   MV   - 'ellipsoid'

This approach has the advantage of eliminating the need for an initial
estimate of a global diffusion tensor and removing all the problems
associated with the initial estimate.

It is important that the number of parameters in a model does not exceed the
number of relaxation data sets for that spin.  If this is the case, the list
of models in the MF_MODELS and LOCAL_TM_MODELS variables will need to be
trimmed.


Model I - Local tm
~~~~~~~~~~~~~~~~~~

This will optimise the diffusion model whereby all spin of the molecule have
a local tm value, i.e. there is no global diffusion tensor.  This model
needs to be optimised prior to optimising any of the other diffusion models.
Each spin is fitted to the multiple model-free models separately, where the
parameter tm is included in each model.

AIC model selection is used to select the models for each spin.


Model II - Sphere
~~~~~~~~~~~~~~~~~

This will optimise the isotropic diffusion model.  Multiple steps are
required, an initial optimisation of the diffusion tensor, followed by a
repetitive optimisation until convergence of the diffusion tensor.  Each of
these steps requires this script to be rerun. For the initial optimisation,
which will be placed in the directory './sphere/init/', the following steps
are used:

The model-free models and parameter values for each spin are set to those of
diffusion model MI.

The local tm parameter is removed from the models.

The model-free parameters are fixed and a global spherical diffusion tensor
is minimised.


For the repetitive optimisation, each minimisation is named from 'round_1'
onwards.  The initial 'round_1' optimisation will extract the diffusion
tensor from the results file in './sphere/init/', and the results will be
placed in the directory './sphere/round_1/'.  Each successive round will
take the diffusion tensor from the previous round.  The following steps are
used:

The global diffusion tensor is fixed and the multiple model-free models are
fitted to each spin.

AIC model selection is used to select the models for each spin.

All model-free and diffusion parameters are allowed to vary and a global
optimisation of all parameters is carried out.


Model III - Prolate spheroid
~~~~~~~~~~~~~~~~~~~~~~~~~~~~

The methods used are identical to those of diffusion model MII, except that
an axially symmetric diffusion tensor with Da >= 0 is used.  The base
directory containing all the results is './prolate/'.


Model IV - Oblate spheroid
~~~~~~~~~~~~~~~~~~~~~~~~~~

The methods used are identical to those of diffusion model MII, except that
an axially symmetric diffusion tensor with Da <= 0 is used.  The base
directory containing all the results is './oblate/'.


Model V - Ellipsoid
~~~~~~~~~~~~~~~~~~~

The methods used are identical to those of diffusion model MII, except that
a fully anisotropic diffusion tensor is used (also known as rhombic or
asymmetric diffusion).  The base directory is './ellipsoid/'.



Final run
~~~~~~~~~

Once all the diffusion models have converged, the final run can be executed.
This is done by setting the variable DIFF_MODEL to 'final'.  This consists
of two steps, diffusion tensor model selection, and Monte Carlo simulations.
Firstly AIC model selection is used to select between the diffusion tensor
models.  Monte Carlo simulations are then run solely on this selected
diffusion model.  Minimisation of the model is bypassed as it is assumed
that the model is already fully optimised (if this is not the case the final
run is not yet appropriate).

The final black-box model-free results will be placed in the file
'final/results'.
"""

# Python module imports.
from time import asctime, localtime

# relax module imports.
from auto_analyses.dauvergne_protocol import dAuvergne_protocol


# Analysis variables.
#####################

# The diffusion model.
DIFF_MODEL = 'final'

# The model-free models.  Do not change these unless absolutely necessary,
the protocol is likely to fail if these are changed.
MF_MODELS = ['m0', 'm1', 'm2', 'm3', 'm4', 'm5', 'm6', 'm7', 'm8', 'm9']
LOCAL_TM_MODELS = ['tm0', 'tm1', 'tm2', 'tm3', 'tm4', 'tm5', 'tm6', 'tm7',
'tm8', 'tm9']

# The grid search size (the number of increments per dimension).
GRID_INC = 11

# The optimisation technique.
MIN_ALGOR = 'newton'

# The number of Monte Carlo simulations to be used for error analysis at the
end of the analysis.
MC_NUM = 500

# Automatic looping over all rounds until convergence (must be a boolean
value of True or False).
CONV_LOOP = True



# Set up the data pipe.
#######################

# The following sequence of user function calls can be changed as needed.

# Create the data pipe.
pipe_bundle = "mf (%s)" % asctime(localtime())
name = "origin - " + pipe_bundle
pipe.create(name, 'mf', bundle=pipe_bundle)

# Load the PDB file.
structure.read_pdb('2KB5.pdb')

# Set up the 15N and 1H spins.
structure.load_spins('@N', ave_pos=True)
structure.load_spins('@H', ave_pos=True)
spin.isotope('15N', spin_id='@N')
spin.isotope('1H', spin_id='@H')

# Set up the 15N spins (alternative to the structure-based approach).
# sequence.read(file='NOE_800.out', dir=None, mol_name_col=None,
res_num_col=2, res_name_col=3, spin_num_col=None, spin_name_col=None)
# spin.name('N')
# spin.element(element='N', spin_id='@N')
# spin.isotope('15N', spin_id='@N')

# Generate the 1H spins for the magnetic dipole-dipole relaxation
interaction (alternative to the structure-based approach).
# sequence.attach_protons()

# Load the relaxation data.
relax_data.read(ri_id='R1_500',  ri_type='R1',  frq=499.719*1e6,
file='R1_500.out',  mol_name_col=None, res_num_col=2, res_name_col=None,
spin_num_col=None, spin_name_col=5, data_col=6, error_col=7)
relax_data.read(ri_id='R2_500',  ri_type='R2',  frq=499.719*1e6,
file='R2_500.out',  mol_name_col=None, res_num_col=2, res_name_col=None,
spin_num_col=None, spin_name_col=5, data_col=6, error_col=7)
relax_data.read(ri_id='NOE_500', ri_type='NOE', frq=499.719*1e6,
file='NOE_500.out', mol_name_col=None, res_num_col=2, res_name_col=None,
spin_num_col=None, spin_name_col=5, data_col=6, error_col=7)
relax_data.read(ri_id='R1_800',  ri_type='R1',  frq=799.733*1e6,
file='R1_800.out',  mol_name_col=None, res_num_col=2, res_name_col=None,
spin_num_col=None, spin_name_col=5, data_col=6, error_col=7)
relax_data.read(ri_id='R2_800',  ri_type='R2',  frq=799.733*1e6,
file='R1_800.out',  mol_name_col=None, res_num_col=2, res_name_col=None,
spin_num_col=None, spin_name_col=5, data_col=6, error_col=7)
relax_data.read(ri_id='NOE_800', ri_type='NOE', frq=799.733*1e6,
file='NOE_800.out', mol_name_col=None, res_num_col=2, res_name_col=None,
spin_num_col=None, spin_name_col=5, data_col=6, error_col=7)

# Deselect spins to be excluded (including unresolved and specifically
excluded spins).
deselect.read(file='unresolved', dir=None, spin_id_col=None,
mol_name_col=None, res_num_col=1, res_name_col=None, spin_num_col=None,
spin_name_col=None, sep=None, spin_id=None, boolean='AND', change_all=False)
deselect.read(file='exclude', spin_id_col=1)

# Define the magnetic dipole-dipole relaxation interaction.
dipole_pair.define(spin_id1='@N', spin_id2='@H', direct_bond=True)
dipole_pair.set_dist(spin_id1='@N', spin_id2='@H', ave_dist=1.02 * 1e-10)
dipole_pair.unit_vectors()

# Define the chemical shift relaxation interaction.
value.set(-172 * 1e-6, 'csa', spin_id='@N')



# Execution.
############

# Do not change!
dAuvergne_protocol(pipe_name=name, pipe_bundle=pipe_bundle,
diff_model=DIFF_MODEL, mf_models=MF_MODELS, local_tm_models=LOCAL_TM_MODELS,
grid_inc=GRID_INC, min_algor=MIN_ALGOR, mc_sim_num=MC_NUM,
conv_loop=CONV_LOOP)
----------------------------------------------------------------------------------------------------

relax> pipe.create(pipe_name='origin - mf (Sun Sep 16 17:10:51 2012)',
pipe_type='mf', bundle='mf (Sun Sep 16 17:10:51 2012)')

relax> structure.read_pdb(file='2KB5.pdb', dir=None, read_mol=None,
set_mol_name=None, read_model=None, set_model_num=None, parser='internal')

Internal relax PDB parser.
Opening the file '2KB5.pdb' for reading.
Adding molecule '2KB5_mol1' to model 1 (from the original molecule number 1
of model 1)

relax> structure.load_spins(spin_id='@N', ave_pos=True)
Adding the following spins to the relax data store.

# mol_name    res_num    res_name    spin_num    spin_name
2KB5_mol1     1          ARG         1           N
2KB5_mol1     2          PRO         25          N
2KB5_mol1     3          PRO         39          N
2KB5_mol1     4          GLN         53          N
2KB5_mol1     5          PHE         70          N
2KB5_mol1     6          THR         90          N
2KB5_mol1     7          ARG         104         N
2KB5_mol1     8          ALA         128         N
2KB5_mol1     9          GLN         138         N
2KB5_mol1     10         TRP         155         N
2KB5_mol1     11         PHE         179         N
2KB5_mol1     12         ALA         199         N
2KB5_mol1     13         ILE         209         N
2KB5_mol1     14         GLN         228         N
2KB5_mol1     15         HIS         245         N
2KB5_mol1     16         ILE         263         N
2KB5_mol1     17         SER         282         N
2KB5_mol1     18         LEU         293         N
2KB5_mol1     19         ASN         312         N
2KB5_mol1     20         PRO         326         N
2KB5_mol1     21         PRO         340         N
2KB5_mol1     22         ARG         354         N
2KB5_mol1     23         CYS         378         N
2KB5_mol1     24         THR         388         N
2KB5_mol1     25         ILE         402         N
2KB5_mol1     26         ALA         421         N
2KB5_mol1     27         MET         431         N
2KB5_mol1     28         ARG         448         N
2KB5_mol1     29         ALA         472         N
2KB5_mol1     30         ILE         482         N
2KB5_mol1     31         ASN         501         N
2KB5_mol1     32         ASN         515         N
2KB5_mol1     33         TYR         529         N
2KB5_mol1     34         ARG         550         N
2KB5_mol1     35         TRP         574         N
2KB5_mol1     36         ARG         598         N
2KB5_mol1     37         CYS         622         N
2KB5_mol1     38         LYS         632         N
2KB5_mol1     39         ASN         654         N
2KB5_mol1     40         GLN         668         N
2KB5_mol1     41         ASN         685         N
2KB5_mol1     42         THR         699         N
2KB5_mol1     43         PHE         713         N
2KB5_mol1     44         LEU         733         N
2KB5_mol1     45         ARG         752         N
2KB5_mol1     46         THR         776         N
2KB5_mol1     47         THR         790         N
2KB5_mol1     48         PHE         804         N
2KB5_mol1     49         ALA         824         N
2KB5_mol1     50         ASN         834         N
2KB5_mol1     51         VAL         848         N
2KB5_mol1     52         VAL         864         N
2KB5_mol1     53         ASN         880         N
2KB5_mol1     54         VAL         894         N
2KB5_mol1     55         CYS         910         N
2KB5_mol1     56         GLY         920         N
2KB5_mol1     57         ASN         927         N
2KB5_mol1     58         GLN         941         N
2KB5_mol1     59         SER         958         N
2KB5_mol1     60         ILE         969         N
2KB5_mol1     61         ARG         988         N
2KB5_mol1     62         CYS         1012        N
2KB5_mol1     63         PRO         1022        N
2KB5_mol1     64         HIS         1036        N
2KB5_mol1     65         ASN         1054        N
2KB5_mol1     66         ARG         1068        N
2KB5_mol1     67         THR         1092        N
2KB5_mol1     68         LEU         1106        N
2KB5_mol1     69         ASN         1125        N
2KB5_mol1     70         ASN         1139        N
2KB5_mol1     71         CYS         1153        N
2KB5_mol1     72         HIS         1163        N
2KB5_mol1     73         ARG         1181        N
2KB5_mol1     74         SER         1205        N
2KB5_mol1     75         ARG         1216        N
2KB5_mol1     76         PHE         1240        N
2KB5_mol1     77         ARG         1260        N
2KB5_mol1     78         VAL         1284        N
2KB5_mol1     79         PRO         1300        N
2KB5_mol1     80         LEU         1314        N
2KB5_mol1     81         LEU         1333        N
2KB5_mol1     82         HIS         1352        N
2KB5_mol1     83         CYS         1370        N
2KB5_mol1     84         ASP         1380        N
2KB5_mol1     85         LEU         1392        N
2KB5_mol1     86         ILE         1411        N
2KB5_mol1     87         ASN         1430        N
2KB5_mol1     88         PRO         1444        N
2KB5_mol1     89         GLY         1458        N
2KB5_mol1     90         ALA         1465        N
2KB5_mol1     91         GLN         1475        N
2KB5_mol1     92         ASN         1492        N
2KB5_mol1     93         ILE         1506        N
2KB5_mol1     94         SER         1525        N
2KB5_mol1     95         ASN         1536        N
2KB5_mol1     96         CYS         1550        N
2KB5_mol1     97         ARG         1560        N
2KB5_mol1     98         TYR         1584        N
2KB5_mol1     99         ALA         1605        N
2KB5_mol1     100        ASP         1615        N
2KB5_mol1     101        ARG         1627        N
2KB5_mol1     102        PRO         1651        N
2KB5_mol1     103        GLY         1665        N
2KB5_mol1     104        ARG         1672        N
2KB5_mol1     105        ARG         1696        N
2KB5_mol1     106        PHE         1720        N
2KB5_mol1     107        TYR         1740        N
2KB5_mol1     108        VAL         1761        N
2KB5_mol1     109        VAL         1777        N
2KB5_mol1     110        ALA         1793        N
2KB5_mol1     111        CYS         1803        N
2KB5_mol1     112        ASP         1813        N
2KB5_mol1     113        ASN         1825        N
2KB5_mol1     114        ARG         1839        N
2KB5_mol1     115        ASP         1863        N
2KB5_mol1     116        PRO         1875        N
2KB5_mol1     117        ARG         1889        N
2KB5_mol1     118        ASP         1913        N
2KB5_mol1     119        SER         1925        N
2KB5_mol1     120        PRO         1936        N
2KB5_mol1     121        ARG         1950        N
2KB5_mol1     122        TYR         1974        N
2KB5_mol1     123        PRO         1995        N
2KB5_mol1     124        VAL         2009        N
2KB5_mol1     125        VAL         2025        N
2KB5_mol1     126        PRO         2041        N
2KB5_mol1     127        VAL         2055        N
2KB5_mol1     128        HIS         2071        N
2KB5_mol1     129        LEU         2089        N
2KB5_mol1     130        ASP         2108        N
2KB5_mol1     131        THR         2120        N
2KB5_mol1     132        THR         2134        N
2KB5_mol1     133        ILE         2148        N

relax> structure.load_spins(spin_id='@H', ave_pos=True)
Adding the following spins to the relax data store.

# mol_name    res_num    res_name    spin_num    spin_name
2KB5_mol1     4          GLN         62          H
2KB5_mol1     5          PHE         81          H
2KB5_mol1     6          THR         97          H
2KB5_mol1     7          ARG         115         H
2KB5_mol1     8          ALA         133         H
2KB5_mol1     9          GLN         147         H
2KB5_mol1     10         TRP         169         H
2KB5_mol1     11         PHE         190         H
2KB5_mol1     12         ALA         204         H
2KB5_mol1     13         ILE         217         H
2KB5_mol1     14         GLN         237         H
2KB5_mol1     15         HIS         255         H
2KB5_mol1     16         ILE         271         H
2KB5_mol1     17         SER         288         H
2KB5_mol1     18         LEU         301         H
2KB5_mol1     19         ASN         320         H
2KB5_mol1     22         ARG         365         H
2KB5_mol1     23         CYS         384         H
2KB5_mol1     24         THR         395         H
2KB5_mol1     25         ILE         410         H
2KB5_mol1     26         ALA         426         H
2KB5_mol1     27         MET         439         H
2KB5_mol1     28         ARG         459         H
2KB5_mol1     29         ALA         477         H
2KB5_mol1     30         ILE         490         H
2KB5_mol1     31         ASN         509         H
2KB5_mol1     32         ASN         523         H
2KB5_mol1     33         TYR         541         H
2KB5_mol1     34         ARG         561         H
2KB5_mol1     35         TRP         588         H
2KB5_mol1     36         ARG         609         H
2KB5_mol1     37         CYS         628         H
2KB5_mol1     38         LYS         641         H
2KB5_mol1     39         ASN         662         H
2KB5_mol1     40         GLN         677         H
2KB5_mol1     41         ASN         693         H
2KB5_mol1     42         THR         706         H
2KB5_mol1     43         PHE         724         H
2KB5_mol1     44         LEU         741         H
2KB5_mol1     45         ARG         763         H
2KB5_mol1     46         THR         783         H
2KB5_mol1     47         THR         797         H
2KB5_mol1     48         PHE         815         H
2KB5_mol1     49         ALA         829         H
2KB5_mol1     50         ASN         842         H
2KB5_mol1     51         VAL         855         H
2KB5_mol1     52         VAL         871         H
2KB5_mol1     53         ASN         888         H
2KB5_mol1     54         VAL         901         H
2KB5_mol1     55         CYS         916         H
2KB5_mol1     56         GLY         924         H
2KB5_mol1     57         ASN         935         H
2KB5_mol1     58         GLN         950         H
2KB5_mol1     59         SER         964         H
2KB5_mol1     60         ILE         977         H
2KB5_mol1     61         ARG         999         H
2KB5_mol1     62         CYS         1018        H
2KB5_mol1     64         HIS         1046        H
2KB5_mol1     65         ASN         1062        H
2KB5_mol1     66         ARG         1079        H
2KB5_mol1     67         THR         1099        H
2KB5_mol1     68         LEU         1114        H
2KB5_mol1     69         ASN         1133        H
2KB5_mol1     70         ASN         1147        H
2KB5_mol1     71         CYS         1159        H
2KB5_mol1     72         HIS         1173        H
2KB5_mol1     73         ARG         1192        H
2KB5_mol1     74         SER         1211        H
2KB5_mol1     75         ARG         1227        H
2KB5_mol1     76         PHE         1251        H
2KB5_mol1     77         ARG         1271        H
2KB5_mol1     78         VAL         1291        H
2KB5_mol1     80         LEU         1322        H
2KB5_mol1     81         LEU         1341        H
2KB5_mol1     82         HIS         1362        H
2KB5_mol1     83         CYS         1376        H
2KB5_mol1     84         ASP         1388        H
2KB5_mol1     85         LEU         1400        H
2KB5_mol1     86         ILE         1419        H
2KB5_mol1     87         ASN         1438        H
2KB5_mol1     89         GLY         1462        H
2KB5_mol1     90         ALA         1470        H
2KB5_mol1     91         GLN         1484        H
2KB5_mol1     92         ASN         1500        H
2KB5_mol1     93         ILE         1514        H
2KB5_mol1     94         SER         1531        H
2KB5_mol1     95         ASN         1544        H
2KB5_mol1     96         CYS         1556        H
2KB5_mol1     97         ARG         1571        H
2KB5_mol1     98         TYR         1596        H
2KB5_mol1     99         ALA         1610        H
2KB5_mol1     100        ASP         1623        H
2KB5_mol1     101        ARG         1638        H
2KB5_mol1     103        GLY         1669        H
2KB5_mol1     104        ARG         1683        H
2KB5_mol1     105        ARG         1707        H
2KB5_mol1     106        PHE         1731        H
2KB5_mol1     107        TYR         1752        H
2KB5_mol1     108        VAL         1768        H
2KB5_mol1     109        VAL         1784        H
2KB5_mol1     110        ALA         1798        H
2KB5_mol1     111        CYS         1809        H
2KB5_mol1     112        ASP         1821        H
2KB5_mol1     113        ASN         1833        H
2KB5_mol1     114        ARG         1850        H
2KB5_mol1     115        ASP         1871        H
2KB5_mol1     117        ARG         1900        H
2KB5_mol1     118        ASP         1921        H
2KB5_mol1     119        SER         1931        H
2KB5_mol1     121        ARG         1961        H
2KB5_mol1     122        TYR         1986        H
2KB5_mol1     124        VAL         2016        H
2KB5_mol1     125        VAL         2032        H
2KB5_mol1     127        VAL         2062        H
2KB5_mol1     128        HIS         2081        H
2KB5_mol1     129        LEU         2097        H
2KB5_mol1     130        ASP         2116        H
2KB5_mol1     131        THR         2127        H
2KB5_mol1     132        THR         2141        H
2KB5_mol1     133        ILE         2156        H

relax> spin.isotope(isotope='15N', spin_id='@N', force=False)

relax> spin.isotope(isotope='1H', spin_id='@H', force=False)

relax> relax_data.read(ri_id='R1_500', ri_type='R1', frq=499719000.0,
file='R1_500.out', dir=None, spin_id_col=None, mol_name_col=None,
res_num_col=2, res_name_col=None, spin_num_col=None, spin_name_col=5,
data_col=6, error_col=7, sep=None, spin_id=None)
Opening the file 'R1_500.out' for reading.

The following 499.719 MHz R1 relaxation data with the ID 'R1_500' has been
loaded into the relax data store:

# Spin_ID    Value                  Error
:1@N         1.1680485339435287     0.026775498409978164
:4@N         1.0535125911188765     0.03625709619749092
:5@N         1.0875630637541713     0.019474554577738126
:6@N         1.2594146622039335     0.031169502938011448
:7@N         1.241473355149234      0.03166321515193956
:8@N         1.3730964778400163     0.03225222590951716
:9@N         1.1716251186952755     0.020566540221976945
:10@N        1.1925615985807256     0.02515724526353171
:11@N        1.2315461503405891     0.02708906633709673
:12@N        1.1407731317013463     0.016646721723509183
:13@N        1.0714807898438428     0.021775922141948425
:14@N        1.0534857562260065     0.03263099585566212
:15@N        1.1116837676777986     0.026083470391746324
:16@N        1.189720373875296      0.01777493567378901
:17@N        1.099266858050759      0.019553027449649145
:18@N        1.090993568298096      0.016435486676381714
:19@N        1.1259438008425722     0.01304767455886731
:22@N        1.0173630107456952     0.014844072391126298
:23@N        1.1269212645703517     0.02144764182522579
:24@N        1.2407816943919092     0.022553767879384238
:25@N        1.1521535577127928     0.02401696048911304
:26@N        1.1105773738261533     0.018123499509901893
:27@N        1.0999432394724198     0.020432723095872567
:28@N        1.1742964918212426     0.018811803796756125
:29@N        1.078268524083286      0.01774215288658609
:30@N        1.119584542639298      0.029768527105017515
:31@N        1.1580314874820017     0.027901975408716046
:32@N        1.1563209039615767     0.020465310882784415
:33@N        1.1356689197103536     0.017869970056435255
:34@N        1.1122439078164077     0.034799803442309714
:35@N        1.1512434781620948     0.020151198945499205
:36@N        1.05144606503675       0.021970536240939222
:37@N        1.0594162764211048     0.04724976546472071
:38@N        1.2133765753970627     0.057666551290249196
:39@N        1.5533070930032322     0.20447781118951974
:40@N        1.1747293551015483     0.01808938738951796
:41@N        1.1329390837318478     0.025999436180858898
:42@N        1.1248667827677248     0.020287717898995195
:44@N        1.1966695752089485     0.0312702636915881
:46@N        1.163891268150172      0.017190465857629306
:47@N        1.0957788167464049     0.016631114566958274
:48@N        1.0859591826290318     0.023565356420303274
:49@N        1.126561688176874      0.013058410092860096
:50@N        1.1327482547974768     0.016065916196319693
:51@N        1.134458353621647      0.017324213810550833
:52@N        1.11272054663502       0.014505152204216599
:54@N        1.065313808563577      0.015187951564671268
:55@N        1.1227656766853826     0.01610735086235901
:56@N        1.1490930727362798     0.020339156992512958
:57@N        1.0648291755509245     0.020775012783955413
:58@N        0.06375661610249919    0.01878729554323854
:59@N        1.1278185199572097     0.02423728884032252
:60@N        1.1445071573587284     0.019808652712397852
:61@N        1.0241766488641055     0.016325929227033433
:62@N        1.099528105227078      0.04357810676740553
:64@N        1.0201497005314053     0.07403278990640691
:65@N        1.1122439078164077     0.03165928068002754
:66@N        1.1272547685121554     0.018891154106768095
:67@N        1.1599231733019384     0.01742320363533885
:68@N        1.1096857364648969     0.03465031754196424
:69@N        1.1069198790290795     0.0321405085467474
:70@N        1.0867382918476016     0.1574486346385995
:71@N        1.1258452357350905     0.018550522227214917
:72@N        1.06422899075264       0.05087388358551265
:74@N        1.116845485805555      0.02147017625858221
:75@N        1.1630190185333125     0.02514439755989071
:76@N        0.44085030910937395    0.20304790715515986
:77@N        1.066045924543726      0.013877389503963191
:78@N        1.1269014578344292     0.10158062919256405
:80@N        1.1824267827189963     0.0201982791738188
:81@N        1.1132031175393626     0.01959895304102971
:82@N        1.2212530273511764     0.027985658737226242
:83@N        0.9722283082616976     0.13360598482735678
:84@N        1.0071710493135206     0.06577250949342767
:85@N        1.1114418908837933     0.02387280810218428
:86@N        1.1207909831825793     0.03662983585214867
:87@N        1.1690565366349766     0.01529147442286964
:89@N        1.162291561805491      0.01818404909957354
:90@N        1.043998710449733      0.010562081366699574
:91@N        1.0793564266415068     0.015245699270421359
:92@N        1.0136187406682804     0.011371254462884924
:93@N        1.040478339379551      0.024828183046932097
:94@N        1.1690565366349766     0.015226084799391852
:95@N        1.170179213185759      0.01742380636684094
:96@N        1.191494649197475      0.060933345572306015
:97@N        1.1661518798792878     0.0544110186473759
:98@N        1.2362692416087984     0.035047806968953425
:99@N        1.1125651735008497     0.025292033941079938
:100@N       1.1509576426077384     0.024151165265270644
:101@N       1.0972414780708368     0.019093360795453998
:103@N       1.1012137715563586     0.01614654424743265
:104@N       1.3489690161381902     0.021078676874059846
:105@N       1.1407731317013463     0.017282661213535933
:106@N       1.1773714066496934     0.02515894380048956
:107@N       1.2222553317565714     0.029845899331688946
:108@N       1.028694645187382      0.03385556664651694
:109@N       1.0993006323197123     0.03731651475639554
:110@N       1.1822424064991233     0.050298831130132095
:111@N       1.1445071573587284     0.018976383543781297
:112@N       1.0778605811186375     0.040918301472980576
:113@N       1.0294675368259731     0.011647280708925187
:114@N       1.0985514905553027     0.02425308830872818
:115@N       1.2017362802810883     0.038530901933968534
:117@N       1.1443101975750367     0.024517403007199536
:118@N       1.1401392744906418     0.017530678544823316
:119@N       1.16071777089094       0.01641607962960192
:121@N       1.1062712621476507     0.012824716144864533
:122@N       1.1373995951825626     0.01492420568428422
:124@N       1.0715968953169632     0.014076583986431631
:125@N       1.1229548411497        0.02151502746179587
:127@N       1.1043959312167495     0.04950441096434487
:128@N       1.0930180241829466     0.01320061355959712
:129@N       0.9011880191540934     0.21046409980251754
:130@N       1.2039597445519326     0.046278367798481636
:131@N       1.1189016352438912     0.032254544180362235
:132@N       1.2391820108600835     0.025895206076642596
:133@N       1.0973169283425603     0.021589831335387836

relax> relax_data.read(ri_id='R2_500', ri_type='R2', frq=499719000.0,
file='R2_500.out', dir=None, spin_id_col=None, mol_name_col=None,
res_num_col=2, res_name_col=None, spin_num_col=None, spin_name_col=5,
data_col=6, error_col=7, sep=None, spin_id=None)
Opening the file 'R2_500.out' for reading.

The following 499.719 MHz R2 relaxation data with the ID 'R2_500' has been
loaded into the relax data store:

# Spin_ID    Value                 Error
:1@N         13.529103926669729    0.28633310289329156
:4@N         14.000253386040821    0.46332226684646166
:5@N         14.355924898968368    0.2328570691868681
:6@N         14.733683886907071    0.3892600270798347
:7@N         14.805627714904094    0.38593142479278997
:8@N         15.307507445201654    0.3546914798216185
:9@N         13.561390983368113    0.24738727126667168
:10@N        13.196357763573925    0.28853792505614684
:11@N        14.53213132909343     0.27574793352021715
:12@N        13.25732647975179     0.18055266561466143
:13@N        14.558822232210495    0.2740872984999932
:14@N        14.591238210983732    0.4709612691311474
:15@N        14.457222133993296    0.3165665966568546
:16@N        13.938788962595858    0.21344560504579105
:17@N        15.708983363123867    0.2499284803256808
:18@N        13.483144397785665    0.18192897210554748
:19@N        13.052516975345718    0.15280935035998416
:22@N        12.902777309305328    0.17716509019005083
:23@N        13.662788274053458    0.2535587698241861
:24@N        15.349550837824514    0.24673164270052947
:25@N        14.431551202116315    0.2590183823599947
:26@N        14.547450081223328    0.24029381318781418
:27@N        13.76335079562833     0.24081531472890333
:28@N        14.900084924924316    0.24026153902801925
:29@N        13.973021559051777    0.20534216345538922
:30@N        12.96968034403764     0.3290685816299844
:31@N        13.994360361415414    0.3057845206963694
:32@N        14.480579819858619    0.2442573815768591
:33@N        14.851969306379235    0.2156999997730973
:34@N        14.94859020229498     0.40960647697978625
:35@N        14.680764917930773    0.2391652117937035
:36@N        14.814191028678415    0.258984585928645
:37@N        15.552400423740696    0.6785744719739223
:38@N        16.297957937282227    0.6981856288807553
:39@N        18.40699789864285     1.997592570278965
:40@N        14.748407913404886    0.22827381286395573
:41@N        14.784202115392766    0.30723904227243887
:42@N        14.399750379882503    0.2525675015074698
:44@N        13.820265623749535    0.3364744513875076
:46@N        14.422433298017216    0.20599646949221026
:47@N        13.00644112106208     0.19638360000708172
:48@N        14.336780256714851    0.3081161737731042
:49@N        14.441628586619938    0.16333935074241926
:50@N        14.711962373296323    0.19774712789740376
:51@N        15.071655061367228    0.20917723793628956
:52@N        13.924470692802133    0.17283349750187244
:54@N        13.78674390658267     0.19690090131766252
:55@N        13.592842314484896    0.18122732839215527
:56@N        14.45002505137299     0.2617757313359824
:57@N        13.411709513103034    0.23036866343629883
:58@N        8.158076291311133     0.4357250795827865
:59@N        13.18799275710691     0.2506121613984831
:60@N        13.771652007435115    0.23425610706036398
:61@N        13.339463640616575    0.17167461811860033
:62@N        13.523859865282851    0.47441391771528557
:64@N        17.017312080508333    1.2161905756518228
:65@N        14.94859020229498     0.41555713112858256
:66@N        13.71636499249715     0.22727948048092905
:67@N        14.111267733816293    0.2089441714977227
:68@N        13.78127144638345     0.3883577501616637
:69@N        12.704285470496394    0.38189724434829586
:70@N        8.396650765645383     1.3038486917165348
:71@N        14.539718994709999    0.2361136476950181
:72@N        15.897725071335685    0.7199335920935116
:74@N        16.379335743216245    0.29820953292871616
:75@N        13.913974989579216    0.28372543988204085
:76@N        57.707106498926066    1.7005851462145931
:77@N        13.024737585767308    0.16447439117541646
:78@N        10.880615020563827    1.0075157300384119
:80@N        14.529480683834233    0.24706773441386048
:81@N        14.220468197403168    0.23821893187177878
:82@N        13.955022786441972    0.27185255398166847
:83@N        6.98544003349984      1.0297210148451454
:84@N        8.812612620774178     0.6362608694109684
:85@N        14.038408643634172    0.30028599688818797
:86@N        17.263591984663194    0.519078455690831
:87@N        14.806219365106399    0.17974037309524643
:89@N        13.044282824004773    0.17775676446612132
:90@N        12.730846685683312    0.11566334450626517
:91@N        13.500454283886125    0.1974491661999965
:92@N        11.949366414577849    0.12628851109296257
:93@N        15.670670076568006    0.36323035298021833
:94@N        14.806219365106399    0.18854704655400154
:95@N        13.546718124786782    0.191362996666024
:96@N        15.695054937099536    0.742276475859179
:97@N        13.938184417768277    0.5879119417528569
:98@N        13.4242111529752      0.3250922612275264
:99@N        14.135447086756088    0.2994911201000324
:100@N       13.302046615092815    0.2370257042670983
:101@N       13.266070639684653    0.2374321778154565
:103@N       13.307895383856394    0.1986266326344514
:104@N       14.266686682135614    0.19319476409710779
:105@N       13.25732647975179     0.19604084380786574
:106@N       14.367265443166755    0.28614997795485003
:107@N       14.677357648282278    0.32173654896941484
:108@N       14.587579360930462    0.4657504457579013
:109@N       14.690581512008517    0.4906146839889592
:110@N       15.575312226632118    0.6813382757890347
:111@N       13.771652007435115    0.23119879192000037
:112@N       13.197164348345195    0.4829615791942918
:113@N       12.655995369838202    0.13982161979348684
:114@N       14.805690612548421    0.2860722445278605
:115@N       15.156347763051503    0.44234147599457035
:117@N       12.877181205264856    0.28966398063257065
:118@N       14.399102237821637    0.20604465165451008
:119@N       13.302074899392277    0.17102961478364803
:121@N       15.21719006881883     0.16015871067596363
:122@N       14.140957635472732    0.17367840274277485
:124@N       13.169885393180486    0.16074793303776633
:125@N       12.891094585665368    0.23512058589590734
:127@N       13.711270420862597    0.6088499066936076
:128@N       13.918985424846506    0.17454956723250206
:129@N       16.419853628526266    3.29995784243837
:130@N       15.54365621635812     0.5683980370967515
:131@N       15.19048456003991     0.4150279007073063
:132@N       14.34815695820167     0.2831960920172687
:133@N       13.28469090952102     0.23332143537417643

relax> relax_data.read(ri_id='NOE_500', ri_type='NOE', frq=499719000.0,
file='NOE_500.out', dir=None, spin_id_col=None, mol_name_col=None,
res_num_col=2, res_name_col=None, spin_num_col=None, spin_name_col=5,
data_col=6, error_col=7, sep=None, spin_id=None)
Opening the file 'NOE_500.out' for reading.

The following 499.719 MHz NOE relaxation data with the ID 'NOE_500' has been
loaded into the relax data store:

# Spin_ID    Value                  Error
:1@N         0.4366213907944134     0.007122141947770838
:4@N         0.4003716216216216     0.012993006165711944
:5@N         0.43940656114879606    0.006192636989164958
:6@N         0.5067336656265619     0.010835670222225844
:7@N         0.5246896519956701     0.009308759259697043
:8@N         0.4674637028532972     0.0078112800620362
:9@N         0.4535104206516858     0.006527447391162359
:10@N        0.422896888185654      0.00852271984583341
:11@N        0.48870782304423893    0.007959445932441144
:12@N        0.4615020292769653     0.005737150185932496
:13@N        0.5060001550928619     0.007773319051536131
:14@N        0.6057604238589767     0.011811944197726248
:15@N        0.44172101114750273    0.007592863408749051
:16@N        0.46953102242936207    0.005752392977252618
:17@N        0.4664618297215304     0.006121373678368482
:18@N        0.4943150003110807     0.006206070216226736
:19@N        0.4701129130563183     0.0049645585804011065
:22@N        0.5044309045679057     0.005778529256445338
:23@N        0.43174248881780714    0.0068389294036954205
:24@N        0.49794816414686827    0.006639093212315189
:25@N        0.4622350001343472     0.007054152725259466
:26@N        0.44422318241593084    0.0058764936700850656
:27@N        0.48754423704114913    0.0061354380515485285
:28@N        0.4720697262305161     0.005719367513435822
:29@N        0.5437874148252365     0.005621584734491668
:30@N        0.43490909927210425    0.008960091035770288
:31@N        0.4883205921611455     0.008049345817051532
:32@N        0.46902847965925654    0.006893056633852139
:33@N        0.5215173503843666     0.005272389611571069
:34@N        0.44893732107283735    0.010336013431849492
:35@N        0.47008898719201686    0.005805821899751814
:36@N        0.5453480969487517     0.00463637015701267
:37@N        0.46751297715314805    0.013935436099340353
:38@N        0.5259280452042057     0.0144622400931149
:39@N        0.5561660197073753     0.024472456355469276
:40@N        0.5126859142607174     0.007406225751635324
:41@N        0.4602144214240478     0.008899927571145784
:42@N        0.4905688016475515     0.00686558739613029
:44@N        0.5386341960732726     0.006686509931678554
:46@N        0.5437874148252365     0.005621584734491668
:47@N        0.4090607588219687     0.00639790463285555
:48@N        0.5386341960732726     0.006686509931678554
:49@N        0.4387793978023839     0.004719137810687901
:50@N        0.5577722417499915     0.005597848902544473
:51@N        0.43475698644582983    0.0048332916877941315
:52@N        0.4674385040556126     0.004974201198751727
:54@N        0.46350254272554786    0.005558047812243033
:55@N        0.4184536053425005     0.005454787469279623
:56@N        0.4880198012046777     0.006234221222708182
:57@N        0.4252541570796821     0.0063341643522364915
:58@N        0.45997613612782734    0.005102798435938255
:59@N        0.44487673961295987    0.006601574716720478
:60@N        0.5676289251063423     0.006562110407809913
:61@N        0.5015535787514589     0.006312296375891748
:62@N        0.46787950421671354    0.01260848318752298
:64@N        0.556459378642745      0.0207716168461898
:65@N        0.44893732107283735    0.010336013431849492
:66@N        0.4645573425522321     0.005924673114163754
:67@N        0.4500345277372823     0.006013946340400498
:68@N        0.4432434694076791     0.010902437240703652
:69@N        0.3929974817211888     0.0093327161950855
:70@N        0.39848771266540645    0.14530437794098947
:71@N        0.47712289865361696    0.0050226871211882206
:72@N        0.5384261959037976     0.01437015716340848
:74@N        0.5311536878686726     0.007413407600649688
:75@N        0.42647332712518293    0.006888271932386679
:76@N        0.31196295589077716    0.035653383816273025
:77@N        0.4558070082293602     0.005213616879863507
:78@N        0.5676289251063423     0.006562110407809913
:80@N        0.4729880197912045     0.006622401084804037
:81@N        0.4887445649182674     0.006259922298181856
:82@N        0.48069559969067693    0.007483339833562959
:83@N        -0.2414283324970731    0.06127216135916874
:84@N        0.4674385040556126     0.004974201198751727
:85@N        0.47277476011128566    0.007484882197722397
:86@N        0.4694243546774857     0.011611168057601356
:87@N        0.5761534088931682     0.004796740702928636
:89@N        0.4193811074918567     0.005682787238599345
:90@N        0.4040292823881367     0.004136770429301728
:91@N        0.33569596129883456    0.00551473727399588
:92@N        0.31210906070751904    0.004846348727224169
:93@N        0.5770741564869897     0.009392313699599393
:94@N        0.5761534088931682     0.004796740702928636
:95@N        0.46584070524398397    0.006062083885179704
:96@N        0.6071421925302863     0.015609266978744644
:97@N        0.475538751020698      0.014056292714799865
:98@N        0.5126669007146012     0.009107467760463157
:99@N        0.5361564229536848     0.007395014040026324
:100@N       0.415587613797048      0.006144723399196164
:101@N       0.4565285829462126     0.006033807208818663
:103@N       0.4980481057404134     0.006141915773846434
:104@N       0.45607320089544295    0.006149679820668341
:105@N       0.4615020292769653     0.005737150185932496
:106@N       0.47278987795684685    0.008057723931197833
:107@N       0.505670976179756      0.008595603838819564
:108@N       0.47008898719201686    0.005805821899751814
:109@N       0.5980131703939847     0.013448358937355935
:110@N       0.5292113042004782     0.015249302235554896
:111@N       0.5676289251063423     0.006562110407809913
:112@N       0.6092479223967113     0.012415566879964462
:113@N       0.4313592889575886     0.004698431748480809
:114@N       0.5057250569875504     0.0070299267324409435
:115@N       0.5762970371296412     0.010339060636798876
:117@N       0.4665140848470802     0.0076190244860726295
:118@N       0.4557111965070314     0.005409954998875535
:119@N       0.4487659137440063     0.0052244877795764024
:121@N       0.5453480969487517     0.00463637015701267
:122@N       0.39559369005766565    0.004646270269879567
:124@N       0.46896517595826204    0.005583002101352996
:125@N       0.4477126173714027     0.006814571440201556
:127@N       0.5081204909905289     0.013721863840272953
:128@N       0.460521578108122      0.004498303880448873
:129@N       0.7683311809441814     0.06507592851026432
:130@N       0.4943150003110807     0.006206070216226736
:131@N       0.49780615952154716    0.011167158198203828
:132@N       0.46610406564714657    0.007355719763216449
:133@N       0.4108293458169946     0.00666916986027043

relax> relax_data.read(ri_id='R1_800', ri_type='R1', frq=799733000.0,
file='R1_800.out', dir=None, spin_id_col=None, mol_name_col=None,
res_num_col=2, res_name_col=None, spin_num_col=None, spin_name_col=5,
data_col=6, error_col=7, sep=None, spin_id=None)
Opening the file 'R1_800.out' for reading.

The following 799.733 MHz R1 relaxation data with the ID 'R1_800' has been
loaded into the relax data store:

# Spin_ID    Value                  Error
:1@N         0.9372733500162016     0.031151649911866457
:4@N         0.9399617105560827     0.07446191420350162
:5@N         0.9287250231138122     0.03081890955232962
:6@N         0.9918817726207978     0.037099189175255814
:7@N         0.9564635831931629     0.035058199506890604
:8@N         0.9831763488446061     0.04154414243931849
:9@N         0.9824175407081368     0.030475671880714223
:10@N        1.0310720005114162     0.035472193799879696
:11@N        1.0106718952661504     0.03281639445838327
:12@N        1.2097694555331873     0.07840557058652267
:13@N        0.9017247032906343     0.026203886753882234
:14@N        0.8893708129637786     0.044388058301878155
:15@N        0.984199416430187      0.03247191276880395
:16@N        0.978665248510285      0.02333341883887749
:17@N        0.8266184252768347     0.024662856720392794
:18@N        0.9607732668084339     0.02279227904279286
:19@N        0.9197775563832611     0.013106544210060222
:22@N        0.8030628747100451     0.01517110295082252
:23@N        0.831751341337301      0.02833261119900295
:24@N        0.8924721621463132     0.026309284111076837
:25@N        1.0105446882898987     0.03268169498236835
:26@N        0.9778956310372446     0.02544617248047621
:27@N        0.9619494047110262     0.025808232690538058
:28@N        1.0477200771405513     0.023455967012286746
:29@N        0.9924488358247052     0.03565270543015692
:30@N        0.8077432727081846     0.03246112188492707
:31@N        0.98725942111998       0.03195727183682894
:32@N        0.9797307132899307     0.031217961201970342
:33@N        0.9576094805327526     0.020377074361999217
:34@N        1.0247150007835573     0.047497279051467334
:35@N        0.9255933679623312     0.02400772185920833
:36@N        0.9193949660143813     0.030858823234426326
:37@N        0.6189090158260858     0.13483333980283876
:38@N        0.8529067684391471     0.09670695402086152
:39@N        0.5998297360722249     0.19561088918079672
:40@N        1.0876683008196193     0.023914427930835164
:41@N        0.9927738109883304     0.03212099555982521
:42@N        0.8776748280945001     0.022308296254860284
:44@N        0.7808842353587165     0.03880693399108905
:46@N        0.8848580986431444     0.02062444757527781
:47@N        0.7872265192201087     0.017699600813803694
:48@N        0.857705946116113      0.025541684075027857
:49@N        0.8675546884106191     0.013924677938224128
:50@N        0.8466389364920327     0.0156247408615825
:51@N        0.9244248122584836     0.017550661174474902
:52@N        0.923049081742298      0.013888847886782895
:54@N        0.9144856552693569     0.016698017048539654
:55@N        0.9242258364370947     0.01718145105083135
:56@N        0.9429466233524225     0.02407526340607829
:57@N        0.9317318800699697     0.02331486127887001
:58@N        0.9891417919982735     0.14670917010209378
:59@N        0.9544965112689996     0.029426291628819632
:60@N        0.9626318274504236     0.03786690511654481
:61@N        0.885692214843767      0.017339117150692467
:62@N        0.9520833329271651     0.05882824110873384
:64@N        0.8394243164023637     0.09068630953395236
:65@N        1.0247150007835573     0.04444406770576849
:66@N        0.9407226182697856     0.02259941960051341
:67@N        0.9823715057865088     0.018098518881075283
:68@N        0.9184496688919657     0.046110391127711266
:69@N        0.9211807801190854     0.04036464882725675
:70@N        0.6783360043334801     0.28436979454729283
:71@N        0.9332078636153944     0.026340586252105086
:72@N        0.8160338676028355     0.06140339814218764
:74@N        0.9332226808387419     0.0253505529665986
:75@N        0.944740129638481      0.03412571370460005
:76@N        24.07831681068609      2.327721706545246
:77@N        0.8465403788824934     0.017936151795447764
:78@N        0.9620884790735837     0.15062702371742992
:80@N        0.9421566003339348     0.022678782046766148
:81@N        0.919525966504311      0.023171496381183095
:82@N        0.9838134199105584     0.03156761196739418
:83@N        0.773153821988142      0.2549003778862728
:84@N        1.2625293029561833     0.17327699843334493
:85@N        0.9015673927833858     0.0314919084725399
:86@N        1.0705394271931412     0.061181627933399714
:87@N        1.0336114501256142     0.021566333488845926
:89@N        0.9386090584358305     0.020272750168281502
:90@N        0.9354043663477156     0.012721758713579416
:91@N        0.9886342433276902     0.02206998172762485
:92@N        1.0143004146200258     0.01759695109845123
:93@N        0.882292864065892      0.034202114114205706
:94@N        1.0336114501256142     0.019645725544567328
:95@N        1.0515516098174031     0.02308715596921157
:96@N        1.0956975418372599     0.07628112634611509
:97@N        0.9882244976528527     0.13807915428698636
:98@N        1.0783204926021206     0.0637157838495947
:99@N        0.9335863518526614     0.026689866046619548
:100@N       1.0184861138955226     0.030900544966398834
:101@N       0.8385230280335558     0.022365408818382733
:103@N       0.9443642415171865     0.01612461613012171
:104@N       0.9760345304335563     0.023583187211704798
:105@N       0.9684609722584351     0.02036958511326434
:106@N       1.0275668355554295     0.030881207504684375
:107@N       1.0010490518541886     0.03581385830458999
:108@N       0.8823728158869688     0.048047970430023554
:109@N       0.8678486239805867     0.0468187312458276
:110@N       0.8841115946906906     0.06611148524925871
:111@N       0.9141846200103236     0.020812872889946127
:112@N       0.9362933653084182     0.050773624503027234
:113@N       0.8515466479508175     0.01332446343960888
:114@N       0.8632876358281076     0.02489972603661878
:115@N       1.0118557173282485     0.04844800521514501
:117@N       0.9792552656193914     0.03272154355397828
:118@N       0.9674248459222493     0.01958274132021988
:119@N       0.9241057142509548     0.01814360243530227
:121@N       0.9355882587907736     0.015081319895564015
:122@N       0.8777510595579139     0.0148008206370171
:124@N       0.9155552007876748     0.013856361025136925
:125@N       0.9663447768262939     0.020818682566822764
:127@N       0.9151257680194442     0.050900742891734546
:128@N       0.8934708152459865     0.013395891944332253
:129@N       0.03448450944044007    0.3425631184668128
:130@N       1.1024095137841612     0.0742113988490886
:131@N       0.9439422074485843     0.042745142812137475
:132@N       1.0116022380689598     0.03338300343382289
:133@N       0.925584940292812      0.025874116631749513

relax> relax_data.read(ri_id='R2_800', ri_type='R2', frq=799733000.0,
file='R1_800.out', dir=None, spin_id_col=None, mol_name_col=None,
res_num_col=2, res_name_col=None, spin_num_col=None, spin_name_col=5,
data_col=6, error_col=7, sep=None, spin_id=None)
Opening the file 'R1_800.out' for reading.

The following 799.733 MHz R2 relaxation data with the ID 'R2_800' has been
loaded into the relax data store:

# Spin_ID    Value                  Error
:1@N         0.9372733500162016     0.031151649911866457
:4@N         0.9399617105560827     0.07446191420350162
:5@N         0.9287250231138122     0.03081890955232962
:6@N         0.9918817726207978     0.037099189175255814
:7@N         0.9564635831931629     0.035058199506890604
:8@N         0.9831763488446061     0.04154414243931849
:9@N         0.9824175407081368     0.030475671880714223
:10@N        1.0310720005114162     0.035472193799879696
:11@N        1.0106718952661504     0.03281639445838327
:12@N        1.2097694555331873     0.07840557058652267
:13@N        0.9017247032906343     0.026203886753882234
:14@N        0.8893708129637786     0.044388058301878155
:15@N        0.984199416430187      0.03247191276880395
:16@N        0.978665248510285      0.02333341883887749
:17@N        0.8266184252768347     0.024662856720392794
:18@N        0.9607732668084339     0.02279227904279286
:19@N        0.9197775563832611     0.013106544210060222
:22@N        0.8030628747100451     0.01517110295082252
:23@N        0.831751341337301      0.02833261119900295
:24@N        0.8924721621463132     0.026309284111076837
:25@N        1.0105446882898987     0.03268169498236835
:26@N        0.9778956310372446     0.02544617248047621
:27@N        0.9619494047110262     0.025808232690538058
:28@N        1.0477200771405513     0.023455967012286746
:29@N        0.9924488358247052     0.03565270543015692
:30@N        0.8077432727081846     0.03246112188492707
:31@N        0.98725942111998       0.03195727183682894
:32@N        0.9797307132899307     0.031217961201970342
:33@N        0.9576094805327526     0.020377074361999217
:34@N        1.0247150007835573     0.047497279051467334
:35@N        0.9255933679623312     0.02400772185920833
:36@N        0.9193949660143813     0.030858823234426326
:37@N        0.6189090158260858     0.13483333980283876
:38@N        0.8529067684391471     0.09670695402086152
:39@N        0.5998297360722249     0.19561088918079672
:40@N        1.0876683008196193     0.023914427930835164
:41@N        0.9927738109883304     0.03212099555982521
:42@N        0.8776748280945001     0.022308296254860284
:44@N        0.7808842353587165     0.03880693399108905
:46@N        0.8848580986431444     0.02062444757527781
:47@N        0.7872265192201087     0.017699600813803694
:48@N        0.857705946116113      0.025541684075027857
:49@N        0.8675546884106191     0.013924677938224128
:50@N        0.8466389364920327     0.0156247408615825
:51@N        0.9244248122584836     0.017550661174474902
:52@N        0.923049081742298      0.013888847886782895
:54@N        0.9144856552693569     0.016698017048539654
:55@N        0.9242258364370947     0.01718145105083135
:56@N        0.9429466233524225     0.02407526340607829
:57@N        0.9317318800699697     0.02331486127887001
:58@N        0.9891417919982735     0.14670917010209378
:59@N        0.9544965112689996     0.029426291628819632
:60@N        0.9626318274504236     0.03786690511654481
:61@N        0.885692214843767      0.017339117150692467
:62@N        0.9520833329271651     0.05882824110873384
:64@N        0.8394243164023637     0.09068630953395236
:65@N        1.0247150007835573     0.04444406770576849
:66@N        0.9407226182697856     0.02259941960051341
:67@N        0.9823715057865088     0.018098518881075283
:68@N        0.9184496688919657     0.046110391127711266
:69@N        0.9211807801190854     0.04036464882725675
:70@N        0.6783360043334801     0.28436979454729283
:71@N        0.9332078636153944     0.026340586252105086
:72@N        0.8160338676028355     0.06140339814218764
:74@N        0.9332226808387419     0.0253505529665986
:75@N        0.944740129638481      0.03412571370460005
:76@N        24.07831681068609      2.327721706545246
:77@N        0.8465403788824934     0.017936151795447764
:78@N        0.9620884790735837     0.15062702371742992
:80@N        0.9421566003339348     0.022678782046766148
:81@N        0.919525966504311      0.023171496381183095
:82@N        0.9838134199105584     0.03156761196739418
:83@N        0.773153821988142      0.2549003778862728
:84@N        1.2625293029561833     0.17327699843334493
:85@N        0.9015673927833858     0.0314919084725399
:86@N        1.0705394271931412     0.061181627933399714
:87@N        1.0336114501256142     0.021566333488845926
:89@N        0.9386090584358305     0.020272750168281502
:90@N        0.9354043663477156     0.012721758713579416
:91@N        0.9886342433276902     0.02206998172762485
:92@N        1.0143004146200258     0.01759695109845123
:93@N        0.882292864065892      0.034202114114205706
:94@N        1.0336114501256142     0.019645725544567328
:95@N        1.0515516098174031     0.02308715596921157
:96@N        1.0956975418372599     0.07628112634611509
:97@N        0.9882244976528527     0.13807915428698636
:98@N        1.0783204926021206     0.0637157838495947
:99@N        0.9335863518526614     0.026689866046619548
:100@N       1.0184861138955226     0.030900544966398834
:101@N       0.8385230280335558     0.022365408818382733
:103@N       0.9443642415171865     0.01612461613012171
:104@N       0.9760345304335563     0.023583187211704798
:105@N       0.9684609722584351     0.02036958511326434
:106@N       1.0275668355554295     0.030881207504684375
:107@N       1.0010490518541886     0.03581385830458999
:108@N       0.8823728158869688     0.048047970430023554
:109@N       0.8678486239805867     0.0468187312458276
:110@N       0.8841115946906906     0.06611148524925871
:111@N       0.9141846200103236     0.020812872889946127
:112@N       0.9362933653084182     0.050773624503027234
:113@N       0.8515466479508175     0.01332446343960888
:114@N       0.8632876358281076     0.02489972603661878
:115@N       1.0118557173282485     0.04844800521514501
:117@N       0.9792552656193914     0.03272154355397828
:118@N       0.9674248459222493     0.01958274132021988
:119@N       0.9241057142509548     0.01814360243530227
:121@N       0.9355882587907736     0.015081319895564015
:122@N       0.8777510595579139     0.0148008206370171
:124@N       0.9155552007876748     0.013856361025136925
:125@N       0.9663447768262939     0.020818682566822764
:127@N       0.9151257680194442     0.050900742891734546
:128@N       0.8934708152459865     0.013395891944332253
:129@N       0.03448450944044007    0.3425631184668128
:130@N       1.1024095137841612     0.0742113988490886
:131@N       0.9439422074485843     0.042745142812137475
:132@N       1.0116022380689598     0.03338300343382289
:133@N       0.925584940292812      0.025874116631749513

relax> relax_data.read(ri_id='NOE_800', ri_type='NOE', frq=799733000.0,
file='NOE_800.out', dir=None, spin_id_col=None, mol_name_col=None,
res_num_col=2, res_name_col=None, spin_num_col=None, spin_name_col=5,
data_col=6, error_col=7, sep=None, spin_id=None)
Opening the file 'NOE_800.out' for reading.

The following 799.733 MHz NOE relaxation data with the ID 'NOE_800' has been
loaded into the relax data store:

# Spin_ID    Value                  Error
:1@N         0.7271314214657651     0.03452989912205468
:4@N         0.7457203994293866     0.10661335594635772
:5@N         0.7786177632541579     0.04446808678021655
:6@N         0.924045727572176      0.06342331104983327
:7@N         0.7644011603812682     0.04689403425728344
:8@N         0.8048549437537004     0.05470039857465593
:9@N         0.8019130368507298     0.03515545228040001
:10@N        0.7641658752769864     0.05730520415749332
:11@N        0.8606210471253982     0.04520008263311163
:12@N        0.7682287261038742     0.07671981586898596
:13@N        0.8430491082335695     0.04603046518016121
:14@N        0.8581123626950256     0.06641664574652839
:15@N        0.7756162151150947     0.04636145617629599
:16@N        0.927703482451972      0.03339333242328553
:17@N        0.8713891202384605     0.04189581337566909
:18@N        0.7897990192692865     0.031662474219598113
:19@N        0.7936662946428571     0.02563265643568015
:22@N        0.8149048437777909     0.027527451096671866
:23@N        0.8009089576308459     0.04505915280729399
:24@N        0.8539353067075879     0.038253328498804785
:25@N        0.7938274957009684     0.04157612621693601
:26@N        0.8802172670097198     0.0392103963677222
:27@N        0.8189697180647407     0.032388806716830705
:28@N        0.9337171119309199     0.04000836000097073
:29@N        0.8764991069150293     0.030565080097821756
:30@N        0.7482441923284711     0.04851217042394841
:31@N        0.8302742660338528     0.03930855798903181
:32@N        0.7879922144033538     0.04571773621956431
:33@N        0.8328833409306077     0.032860275735586614
:34@N        0.7124476543060023     0.0535399998478462
:35@N        0.8958961113502655     0.03472041560905325
:36@N        0.7877415867009055     0.02063185241854391
:37@N        0.32226603029674206    0.051823603000785756
:38@N        0.9245559958902099     0.14417160549391678
:39@N        0.7280137772675086     0.10206435273802987
:40@N        0.8100120174252666     0.03478699645178653
:41@N        0.8536374280914321     0.048216815655066046
:42@N        0.8281740878817073     0.03916127570498582
:44@N        0.7648202137998056     0.03258944649804616
:46@N        0.8764991069150293     0.030565080097821756
:47@N        0.8213853788731807     0.03885373459857941
:48@N        0.7588093438433574     0.03249149466492826
:49@N        0.7949488875526157     0.02763890696435939
:50@N        0.7987084815689557     0.027535033012018546
:51@N        0.8506159666310991     0.030577204721857338
:52@N        0.8649880236022668     0.02782730557849426
:54@N        0.8649452106882367     0.03292955487714896
:55@N        0.7254655856711557     0.030118408291174747
:56@N        0.8760104790419162     0.03585465186495677
:57@N        0.7566871692175654     0.04299592671518385
:58@N        0.7059025985200482     0.07566228552459577
:59@N        0.8471022427708156     0.038283856774488374
:60@N        0.8887784561503147     0.04564030729196285
:61@N        0.7782324646421136     0.03272138765736024
:62@N        0.7178432068109258     0.06275456052686489
:64@N        0.9609976769776256     0.12236921016556829
:65@N        0.7124476543060023     0.0535399998478462
:66@N        0.8066243483811483     0.0327925978068505
:67@N        0.7803941096962368     0.032458732894734145
:68@N        0.8467589220684633     0.06873995202303523
:69@N        0.8378565974873325     0.06521281856029186
:70@N        0.8749082905355833     0.3512454125666651
:71@N        0.8185163730534637     0.0317005512202625
:72@N        0.7856035437430786     0.06754841570659709
:74@N        0.92301893903703       0.04623877054340651
:75@N        0.9071535982814178     0.04182530339392176
:76@N        1.0642112125162972     0.34402670852958284
:77@N        0.6758478377893414     0.025915639947487287
:78@N        0.15767115618928443    0.023720879351761034
:80@N        0.9072473135654844     0.03932822409012932
:81@N        0.8338095238095238     0.03720573853180105
:82@N        0.7824209323002668     0.03867550856731102
:83@N        0.7178432068109258     0.06275456052686489
:84@N        0.8206936104176507     0.0314198131332442
:85@N        0.8206334841628959     0.042141069433497755
:86@N        0.7585471555341542     0.062089344046662075
:87@N        0.7819374137137598     0.021013676048794876
:89@N        0.7764986662922926     0.031965381540636474
:90@N        0.7171566235667236     0.026964693974959434
:91@N        0.5989579715178882     0.029024931410601945
:92@N        0.5933838731909028     0.030232810460631743
:93@N        0.8359085685097689     0.03995182827930881
:94@N        0.7819374137137598     0.021013676048794876
:95@N        0.7306865121360052     0.030388075712810304
:96@N        0.9011561136207028     0.07430414432684361
:97@N        0.9022952853598015     0.1505978537668286
:98@N        0.7783475783475784     0.0472211977845547
:99@N        0.8341999761838605     0.03722348279572474
:100@N       0.839615875039847      0.03747069415389352
:101@N       0.7616239690824336     0.036016727851059284
:103@N       0.8705269089884474     0.03364845548776038
:104@N       0.788452957127656      0.03145090669833623
:105@N       0.8206936104176507     0.0314198131332442
:106@N       0.8758800649894146     0.04716519273929597
:107@N       0.8877796362115827     0.05037840246151885
:108@N       0.8958961113502655     0.03472041560905325
:109@N       0.9203296703296703     0.07693142170955998
:110@N       0.9206868356500408     0.08906028236043641
:111@N       0.7932624230249943     0.03024622014140279
:112@N       0.7363906757971916     0.06174724206345529
:113@N       0.8049115576163489     0.03173334128113281
:114@N       0.8189140811455847     0.03469958637592914
:115@N       0.8786170801670776     0.048277285243314684
:117@N       0.8090221350518353     0.051882500934659403
:118@N       0.7881846192542288     0.02880384874280514
:119@N       0.8197203196347032     0.026566365630389104
:121@N       0.7877415867009055     0.02063185241854391
:122@N       0.8537751401252885     0.026024552171373807
:124@N       0.7995197278457793     0.030730661491269566
:125@N       0.8008079175924055     0.03724493193992371
:127@N       0.8797644624811013     0.0763812169536808
:128@N       0.8611417033773862     0.0290860825897978
:129@N       1.7425828970331587     1.275624176352178
:130@N       0.3913599005456178     0.02647593085898261
:131@N       0.758217677136596      0.059927222321958115
:132@N       0.7620096409574468     0.03757307447804041
:133@N       0.7985564871639727     0.03980242472849921

relax> deselect.read(file='unresolved', dir=None, spin_id_col=None,
mol_name_col=None, res_num_col=1, res_name_col=None, spin_num_col=None,
spin_name_col=None, sep=None, spin_id=None, boolean='AND', change_all=False)
Opening the file 'unresolved' for reading.
RelaxWarning: The file 'unresolved' contains no data.

relax> deselect.read(file='exclude', dir=None, spin_id_col=1,
mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None,
spin_name_col=None, sep=None, spin_id=None, boolean='AND', change_all=False)
Opening the file 'exclude' for reading.
RelaxWarning: The file 'exclude' contains no data.

relax> dipole_pair.define(spin_id1='@N', spin_id2='@H', direct_bond=True)
Magnetic dipole-dipole interactions are now defined for the following spins:

# Spin_ID_1           Spin_ID_2
'#2KB5_mol1:4@N'      '#2KB5_mol1:4@H'
'#2KB5_mol1:5@N'      '#2KB5_mol1:5@H'
'#2KB5_mol1:6@N'      '#2KB5_mol1:6@H'
'#2KB5_mol1:7@N'      '#2KB5_mol1:7@H'
'#2KB5_mol1:8@N'      '#2KB5_mol1:8@H'
'#2KB5_mol1:9@N'      '#2KB5_mol1:9@H'
'#2KB5_mol1:10@N'     '#2KB5_mol1:10@H'
'#2KB5_mol1:11@N'     '#2KB5_mol1:11@H'
'#2KB5_mol1:12@N'     '#2KB5_mol1:12@H'
'#2KB5_mol1:13@N'     '#2KB5_mol1:13@H'
'#2KB5_mol1:14@N'     '#2KB5_mol1:14@H'
'#2KB5_mol1:15@N'     '#2KB5_mol1:15@H'
'#2KB5_mol1:16@N'     '#2KB5_mol1:16@H'
'#2KB5_mol1:17@N'     '#2KB5_mol1:17@H'
'#2KB5_mol1:18@N'     '#2KB5_mol1:18@H'
'#2KB5_mol1:19@N'     '#2KB5_mol1:19@H'
'#2KB5_mol1:22@N'     '#2KB5_mol1:22@H'
'#2KB5_mol1:23@N'     '#2KB5_mol1:23@H'
'#2KB5_mol1:24@N'     '#2KB5_mol1:24@H'
'#2KB5_mol1:25@N'     '#2KB5_mol1:25@H'
'#2KB5_mol1:26@N'     '#2KB5_mol1:26@H'
'#2KB5_mol1:27@N'     '#2KB5_mol1:27@H'
'#2KB5_mol1:28@N'     '#2KB5_mol1:28@H'
'#2KB5_mol1:29@N'     '#2KB5_mol1:29@H'
'#2KB5_mol1:30@N'     '#2KB5_mol1:30@H'
'#2KB5_mol1:31@N'     '#2KB5_mol1:31@H'
'#2KB5_mol1:32@N'     '#2KB5_mol1:32@H'
'#2KB5_mol1:33@N'     '#2KB5_mol1:33@H'
'#2KB5_mol1:34@N'     '#2KB5_mol1:34@H'
'#2KB5_mol1:35@N'     '#2KB5_mol1:35@H'
'#2KB5_mol1:36@N'     '#2KB5_mol1:36@H'
'#2KB5_mol1:37@N'     '#2KB5_mol1:37@H'
'#2KB5_mol1:38@N'     '#2KB5_mol1:38@H'
'#2KB5_mol1:39@N'     '#2KB5_mol1:39@H'
'#2KB5_mol1:40@N'     '#2KB5_mol1:40@H'
'#2KB5_mol1:41@N'     '#2KB5_mol1:41@H'
'#2KB5_mol1:42@N'     '#2KB5_mol1:42@H'
'#2KB5_mol1:43@N'     '#2KB5_mol1:43@H'
'#2KB5_mol1:44@N'     '#2KB5_mol1:44@H'
'#2KB5_mol1:45@N'     '#2KB5_mol1:45@H'
'#2KB5_mol1:46@N'     '#2KB5_mol1:46@H'
'#2KB5_mol1:47@N'     '#2KB5_mol1:47@H'
'#2KB5_mol1:48@N'     '#2KB5_mol1:48@H'
'#2KB5_mol1:49@N'     '#2KB5_mol1:49@H'
'#2KB5_mol1:50@N'     '#2KB5_mol1:50@H'
'#2KB5_mol1:51@N'     '#2KB5_mol1:51@H'
'#2KB5_mol1:52@N'     '#2KB5_mol1:52@H'
'#2KB5_mol1:53@N'     '#2KB5_mol1:53@H'
'#2KB5_mol1:54@N'     '#2KB5_mol1:54@H'
'#2KB5_mol1:55@N'     '#2KB5_mol1:55@H'
'#2KB5_mol1:56@N'     '#2KB5_mol1:56@H'
'#2KB5_mol1:57@N'     '#2KB5_mol1:57@H'
'#2KB5_mol1:58@N'     '#2KB5_mol1:58@H'
'#2KB5_mol1:59@N'     '#2KB5_mol1:59@H'
'#2KB5_mol1:60@N'     '#2KB5_mol1:60@H'
'#2KB5_mol1:61@N'     '#2KB5_mol1:61@H'
'#2KB5_mol1:62@N'     '#2KB5_mol1:62@H'
'#2KB5_mol1:64@N'     '#2KB5_mol1:64@H'
'#2KB5_mol1:65@N'     '#2KB5_mol1:65@H'
'#2KB5_mol1:66@N'     '#2KB5_mol1:66@H'
'#2KB5_mol1:67@N'     '#2KB5_mol1:67@H'
'#2KB5_mol1:68@N'     '#2KB5_mol1:68@H'
'#2KB5_mol1:69@N'     '#2KB5_mol1:69@H'
'#2KB5_mol1:70@N'     '#2KB5_mol1:70@H'
'#2KB5_mol1:71@N'     '#2KB5_mol1:71@H'
'#2KB5_mol1:72@N'     '#2KB5_mol1:72@H'
'#2KB5_mol1:73@N'     '#2KB5_mol1:73@H'
'#2KB5_mol1:74@N'     '#2KB5_mol1:74@H'
'#2KB5_mol1:75@N'     '#2KB5_mol1:75@H'
'#2KB5_mol1:76@N'     '#2KB5_mol1:76@H'
'#2KB5_mol1:77@N'     '#2KB5_mol1:77@H'
'#2KB5_mol1:78@N'     '#2KB5_mol1:78@H'
'#2KB5_mol1:80@N'     '#2KB5_mol1:80@H'
'#2KB5_mol1:81@N'     '#2KB5_mol1:81@H'
'#2KB5_mol1:82@N'     '#2KB5_mol1:82@H'
'#2KB5_mol1:83@N'     '#2KB5_mol1:83@H'
'#2KB5_mol1:84@N'     '#2KB5_mol1:84@H'
'#2KB5_mol1:85@N'     '#2KB5_mol1:85@H'
'#2KB5_mol1:86@N'     '#2KB5_mol1:86@H'
'#2KB5_mol1:87@N'     '#2KB5_mol1:87@H'
'#2KB5_mol1:89@N'     '#2KB5_mol1:89@H'
'#2KB5_mol1:90@N'     '#2KB5_mol1:90@H'
'#2KB5_mol1:91@N'     '#2KB5_mol1:91@H'
'#2KB5_mol1:92@N'     '#2KB5_mol1:92@H'
'#2KB5_mol1:93@N'     '#2KB5_mol1:93@H'
'#2KB5_mol1:94@N'     '#2KB5_mol1:94@H'
'#2KB5_mol1:95@N'     '#2KB5_mol1:95@H'
'#2KB5_mol1:96@N'     '#2KB5_mol1:96@H'
'#2KB5_mol1:97@N'     '#2KB5_mol1:97@H'
'#2KB5_mol1:98@N'     '#2KB5_mol1:98@H'
'#2KB5_mol1:99@N'     '#2KB5_mol1:99@H'
'#2KB5_mol1:100@N'    '#2KB5_mol1:100@H'
'#2KB5_mol1:101@N'    '#2KB5_mol1:101@H'
'#2KB5_mol1:103@N'    '#2KB5_mol1:103@H'
'#2KB5_mol1:104@N'    '#2KB5_mol1:104@H'
'#2KB5_mol1:105@N'    '#2KB5_mol1:105@H'
'#2KB5_mol1:106@N'    '#2KB5_mol1:106@H'
'#2KB5_mol1:107@N'    '#2KB5_mol1:107@H'
'#2KB5_mol1:108@N'    '#2KB5_mol1:108@H'
'#2KB5_mol1:109@N'    '#2KB5_mol1:109@H'
'#2KB5_mol1:110@N'    '#2KB5_mol1:110@H'
'#2KB5_mol1:111@N'    '#2KB5_mol1:111@H'
'#2KB5_mol1:112@N'    '#2KB5_mol1:112@H'
'#2KB5_mol1:113@N'    '#2KB5_mol1:113@H'
'#2KB5_mol1:114@N'    '#2KB5_mol1:114@H'
'#2KB5_mol1:115@N'    '#2KB5_mol1:115@H'
'#2KB5_mol1:117@N'    '#2KB5_mol1:117@H'
'#2KB5_mol1:118@N'    '#2KB5_mol1:118@H'
'#2KB5_mol1:119@N'    '#2KB5_mol1:119@H'
'#2KB5_mol1:121@N'    '#2KB5_mol1:121@H'
'#2KB5_mol1:122@N'    '#2KB5_mol1:122@H'
'#2KB5_mol1:124@N'    '#2KB5_mol1:124@H'
'#2KB5_mol1:125@N'    '#2KB5_mol1:125@H'
'#2KB5_mol1:127@N'    '#2KB5_mol1:127@H'
'#2KB5_mol1:128@N'    '#2KB5_mol1:128@H'
'#2KB5_mol1:129@N'    '#2KB5_mol1:129@H'
'#2KB5_mol1:130@N'    '#2KB5_mol1:130@H'
'#2KB5_mol1:131@N'    '#2KB5_mol1:131@H'
'#2KB5_mol1:132@N'    '#2KB5_mol1:132@H'
'#2KB5_mol1:133@N'    '#2KB5_mol1:133@H'

relax> dipole_pair.set_dist(spin_id1='@N', spin_id2='@H',
ave_dist=1.0200000000000001e-10)
The following averaged distances have been set:

# Spin_ID_1           Spin_ID_2             Ave_distance
'#2KB5_mol1:4@N'      '#2KB5_mol1:4@H'      1.0200000000000001e-10
'#2KB5_mol1:5@N'      '#2KB5_mol1:5@H'      1.0200000000000001e-10
'#2KB5_mol1:6@N'      '#2KB5_mol1:6@H'      1.0200000000000001e-10
'#2KB5_mol1:7@N'      '#2KB5_mol1:7@H'      1.0200000000000001e-10
'#2KB5_mol1:8@N'      '#2KB5_mol1:8@H'      1.0200000000000001e-10
'#2KB5_mol1:9@N'      '#2KB5_mol1:9@H'      1.0200000000000001e-10
'#2KB5_mol1:10@N'     '#2KB5_mol1:10@H'     1.0200000000000001e-10
'#2KB5_mol1:11@N'     '#2KB5_mol1:11@H'     1.0200000000000001e-10
'#2KB5_mol1:12@N'     '#2KB5_mol1:12@H'     1.0200000000000001e-10
'#2KB5_mol1:13@N'     '#2KB5_mol1:13@H'     1.0200000000000001e-10
'#2KB5_mol1:14@N'     '#2KB5_mol1:14@H'     1.0200000000000001e-10
'#2KB5_mol1:15@N'     '#2KB5_mol1:15@H'     1.0200000000000001e-10
'#2KB5_mol1:16@N'     '#2KB5_mol1:16@H'     1.0200000000000001e-10
'#2KB5_mol1:17@N'     '#2KB5_mol1:17@H'     1.0200000000000001e-10
'#2KB5_mol1:18@N'     '#2KB5_mol1:18@H'     1.0200000000000001e-10
'#2KB5_mol1:19@N'     '#2KB5_mol1:19@H'     1.0200000000000001e-10
'#2KB5_mol1:22@N'     '#2KB5_mol1:22@H'     1.0200000000000001e-10
'#2KB5_mol1:23@N'     '#2KB5_mol1:23@H'     1.0200000000000001e-10
'#2KB5_mol1:24@N'     '#2KB5_mol1:24@H'     1.0200000000000001e-10
'#2KB5_mol1:25@N'     '#2KB5_mol1:25@H'     1.0200000000000001e-10
'#2KB5_mol1:26@N'     '#2KB5_mol1:26@H'     1.0200000000000001e-10
'#2KB5_mol1:27@N'     '#2KB5_mol1:27@H'     1.0200000000000001e-10
'#2KB5_mol1:28@N'     '#2KB5_mol1:28@H'     1.0200000000000001e-10
'#2KB5_mol1:29@N'     '#2KB5_mol1:29@H'     1.0200000000000001e-10
'#2KB5_mol1:30@N'     '#2KB5_mol1:30@H'     1.0200000000000001e-10
'#2KB5_mol1:31@N'     '#2KB5_mol1:31@H'     1.0200000000000001e-10
'#2KB5_mol1:32@N'     '#2KB5_mol1:32@H'     1.0200000000000001e-10
'#2KB5_mol1:33@N'     '#2KB5_mol1:33@H'     1.0200000000000001e-10
'#2KB5_mol1:34@N'     '#2KB5_mol1:34@H'     1.0200000000000001e-10
'#2KB5_mol1:35@N'     '#2KB5_mol1:35@H'     1.0200000000000001e-10
'#2KB5_mol1:36@N'     '#2KB5_mol1:36@H'     1.0200000000000001e-10
'#2KB5_mol1:37@N'     '#2KB5_mol1:37@H'     1.0200000000000001e-10
'#2KB5_mol1:38@N'     '#2KB5_mol1:38@H'     1.0200000000000001e-10
'#2KB5_mol1:39@N'     '#2KB5_mol1:39@H'     1.0200000000000001e-10
'#2KB5_mol1:40@N'     '#2KB5_mol1:40@H'     1.0200000000000001e-10
'#2KB5_mol1:41@N'     '#2KB5_mol1:41@H'     1.0200000000000001e-10
'#2KB5_mol1:42@N'     '#2KB5_mol1:42@H'     1.0200000000000001e-10
'#2KB5_mol1:43@N'     '#2KB5_mol1:43@H'     1.0200000000000001e-10
'#2KB5_mol1:44@N'     '#2KB5_mol1:44@H'     1.0200000000000001e-10
'#2KB5_mol1:45@N'     '#2KB5_mol1:45@H'     1.0200000000000001e-10
'#2KB5_mol1:46@N'     '#2KB5_mol1:46@H'     1.0200000000000001e-10
'#2KB5_mol1:47@N'     '#2KB5_mol1:47@H'     1.0200000000000001e-10
'#2KB5_mol1:48@N'     '#2KB5_mol1:48@H'     1.0200000000000001e-10
'#2KB5_mol1:49@N'     '#2KB5_mol1:49@H'     1.0200000000000001e-10
'#2KB5_mol1:50@N'     '#2KB5_mol1:50@H'     1.0200000000000001e-10
'#2KB5_mol1:51@N'     '#2KB5_mol1:51@H'     1.0200000000000001e-10
'#2KB5_mol1:52@N'     '#2KB5_mol1:52@H'     1.0200000000000001e-10
'#2KB5_mol1:53@N'     '#2KB5_mol1:53@H'     1.0200000000000001e-10
'#2KB5_mol1:54@N'     '#2KB5_mol1:54@H'     1.0200000000000001e-10
'#2KB5_mol1:55@N'     '#2KB5_mol1:55@H'     1.0200000000000001e-10
'#2KB5_mol1:56@N'     '#2KB5_mol1:56@H'     1.0200000000000001e-10
'#2KB5_mol1:57@N'     '#2KB5_mol1:57@H'     1.0200000000000001e-10
'#2KB5_mol1:58@N'     '#2KB5_mol1:58@H'     1.0200000000000001e-10
'#2KB5_mol1:59@N'     '#2KB5_mol1:59@H'     1.0200000000000001e-10
'#2KB5_mol1:60@N'     '#2KB5_mol1:60@H'     1.0200000000000001e-10
'#2KB5_mol1:61@N'     '#2KB5_mol1:61@H'     1.0200000000000001e-10
'#2KB5_mol1:62@N'     '#2KB5_mol1:62@H'     1.0200000000000001e-10
'#2KB5_mol1:64@N'     '#2KB5_mol1:64@H'     1.0200000000000001e-10
'#2KB5_mol1:65@N'     '#2KB5_mol1:65@H'     1.0200000000000001e-10
'#2KB5_mol1:66@N'     '#2KB5_mol1:66@H'     1.0200000000000001e-10
'#2KB5_mol1:67@N'     '#2KB5_mol1:67@H'     1.0200000000000001e-10
'#2KB5_mol1:68@N'     '#2KB5_mol1:68@H'     1.0200000000000001e-10
'#2KB5_mol1:69@N'     '#2KB5_mol1:69@H'     1.0200000000000001e-10
'#2KB5_mol1:70@N'     '#2KB5_mol1:70@H'     1.0200000000000001e-10
'#2KB5_mol1:71@N'     '#2KB5_mol1:71@H'     1.0200000000000001e-10
'#2KB5_mol1:72@N'     '#2KB5_mol1:72@H'     1.0200000000000001e-10
'#2KB5_mol1:73@N'     '#2KB5_mol1:73@H'     1.0200000000000001e-10
'#2KB5_mol1:74@N'     '#2KB5_mol1:74@H'     1.0200000000000001e-10
'#2KB5_mol1:75@N'     '#2KB5_mol1:75@H'     1.0200000000000001e-10
'#2KB5_mol1:76@N'     '#2KB5_mol1:76@H'     1.0200000000000001e-10
'#2KB5_mol1:77@N'     '#2KB5_mol1:77@H'     1.0200000000000001e-10
'#2KB5_mol1:78@N'     '#2KB5_mol1:78@H'     1.0200000000000001e-10
'#2KB5_mol1:80@N'     '#2KB5_mol1:80@H'     1.0200000000000001e-10
'#2KB5_mol1:81@N'     '#2KB5_mol1:81@H'     1.0200000000000001e-10
'#2KB5_mol1:82@N'     '#2KB5_mol1:82@H'     1.0200000000000001e-10
'#2KB5_mol1:83@N'     '#2KB5_mol1:83@H'     1.0200000000000001e-10
'#2KB5_mol1:84@N'     '#2KB5_mol1:84@H'     1.0200000000000001e-10
'#2KB5_mol1:85@N'     '#2KB5_mol1:85@H'     1.0200000000000001e-10
'#2KB5_mol1:86@N'     '#2KB5_mol1:86@H'     1.0200000000000001e-10
'#2KB5_mol1:87@N'     '#2KB5_mol1:87@H'     1.0200000000000001e-10
'#2KB5_mol1:89@N'     '#2KB5_mol1:89@H'     1.0200000000000001e-10
'#2KB5_mol1:90@N'     '#2KB5_mol1:90@H'     1.0200000000000001e-10
'#2KB5_mol1:91@N'     '#2KB5_mol1:91@H'     1.0200000000000001e-10
'#2KB5_mol1:92@N'     '#2KB5_mol1:92@H'     1.0200000000000001e-10
'#2KB5_mol1:93@N'     '#2KB5_mol1:93@H'     1.0200000000000001e-10
'#2KB5_mol1:94@N'     '#2KB5_mol1:94@H'     1.0200000000000001e-10
'#2KB5_mol1:95@N'     '#2KB5_mol1:95@H'     1.0200000000000001e-10
'#2KB5_mol1:96@N'     '#2KB5_mol1:96@H'     1.0200000000000001e-10
'#2KB5_mol1:97@N'     '#2KB5_mol1:97@H'     1.0200000000000001e-10
'#2KB5_mol1:98@N'     '#2KB5_mol1:98@H'     1.0200000000000001e-10
'#2KB5_mol1:99@N'     '#2KB5_mol1:99@H'     1.0200000000000001e-10
'#2KB5_mol1:100@N'    '#2KB5_mol1:100@H'    1.0200000000000001e-10
'#2KB5_mol1:101@N'    '#2KB5_mol1:101@H'    1.0200000000000001e-10
'#2KB5_mol1:103@N'    '#2KB5_mol1:103@H'    1.0200000000000001e-10
'#2KB5_mol1:104@N'    '#2KB5_mol1:104@H'    1.0200000000000001e-10
'#2KB5_mol1:105@N'    '#2KB5_mol1:105@H'    1.0200000000000001e-10
'#2KB5_mol1:106@N'    '#2KB5_mol1:106@H'    1.0200000000000001e-10
'#2KB5_mol1:107@N'    '#2KB5_mol1:107@H'    1.0200000000000001e-10
'#2KB5_mol1:108@N'    '#2KB5_mol1:108@H'    1.0200000000000001e-10
'#2KB5_mol1:109@N'    '#2KB5_mol1:109@H'    1.0200000000000001e-10
'#2KB5_mol1:110@N'    '#2KB5_mol1:110@H'    1.0200000000000001e-10
'#2KB5_mol1:111@N'    '#2KB5_mol1:111@H'    1.0200000000000001e-10
'#2KB5_mol1:112@N'    '#2KB5_mol1:112@H'    1.0200000000000001e-10
'#2KB5_mol1:113@N'    '#2KB5_mol1:113@H'    1.0200000000000001e-10
'#2KB5_mol1:114@N'    '#2KB5_mol1:114@H'    1.0200000000000001e-10
'#2KB5_mol1:115@N'    '#2KB5_mol1:115@H'    1.0200000000000001e-10
'#2KB5_mol1:117@N'    '#2KB5_mol1:117@H'    1.0200000000000001e-10
'#2KB5_mol1:118@N'    '#2KB5_mol1:118@H'    1.0200000000000001e-10
'#2KB5_mol1:119@N'    '#2KB5_mol1:119@H'    1.0200000000000001e-10
'#2KB5_mol1:121@N'    '#2KB5_mol1:121@H'    1.0200000000000001e-10
'#2KB5_mol1:122@N'    '#2KB5_mol1:122@H'    1.0200000000000001e-10
'#2KB5_mol1:124@N'    '#2KB5_mol1:124@H'    1.0200000000000001e-10
'#2KB5_mol1:125@N'    '#2KB5_mol1:125@H'    1.0200000000000001e-10
'#2KB5_mol1:127@N'    '#2KB5_mol1:127@H'    1.0200000000000001e-10
'#2KB5_mol1:128@N'    '#2KB5_mol1:128@H'    1.0200000000000001e-10
'#2KB5_mol1:129@N'    '#2KB5_mol1:129@H'    1.0200000000000001e-10
'#2KB5_mol1:130@N'    '#2KB5_mol1:130@H'    1.0200000000000001e-10
'#2KB5_mol1:131@N'    '#2KB5_mol1:131@H'    1.0200000000000001e-10
'#2KB5_mol1:132@N'    '#2KB5_mol1:132@H'    1.0200000000000001e-10
'#2KB5_mol1:133@N'    '#2KB5_mol1:133@H'    1.0200000000000001e-10

relax> dipole_pair.unit_vectors(ave=True)
Averaging all vectors.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:4@N' and
'#2KB5_mol1:4@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:5@N' and
'#2KB5_mol1:5@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:6@N' and
'#2KB5_mol1:6@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:7@N' and
'#2KB5_mol1:7@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:8@N' and
'#2KB5_mol1:8@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:9@N' and
'#2KB5_mol1:9@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:10@N' and
'#2KB5_mol1:10@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:11@N' and
'#2KB5_mol1:11@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:12@N' and
'#2KB5_mol1:12@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:13@N' and
'#2KB5_mol1:13@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:14@N' and
'#2KB5_mol1:14@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:15@N' and
'#2KB5_mol1:15@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:16@N' and
'#2KB5_mol1:16@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:17@N' and
'#2KB5_mol1:17@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:18@N' and
'#2KB5_mol1:18@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:19@N' and
'#2KB5_mol1:19@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:22@N' and
'#2KB5_mol1:22@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:23@N' and
'#2KB5_mol1:23@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:24@N' and
'#2KB5_mol1:24@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:25@N' and
'#2KB5_mol1:25@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:26@N' and
'#2KB5_mol1:26@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:27@N' and
'#2KB5_mol1:27@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:28@N' and
'#2KB5_mol1:28@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:29@N' and
'#2KB5_mol1:29@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:30@N' and
'#2KB5_mol1:30@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:31@N' and
'#2KB5_mol1:31@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:32@N' and
'#2KB5_mol1:32@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:33@N' and
'#2KB5_mol1:33@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:34@N' and
'#2KB5_mol1:34@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:35@N' and
'#2KB5_mol1:35@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:36@N' and
'#2KB5_mol1:36@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:37@N' and
'#2KB5_mol1:37@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:38@N' and
'#2KB5_mol1:38@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:39@N' and
'#2KB5_mol1:39@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:40@N' and
'#2KB5_mol1:40@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:41@N' and
'#2KB5_mol1:41@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:42@N' and
'#2KB5_mol1:42@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:43@N' and
'#2KB5_mol1:43@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:44@N' and
'#2KB5_mol1:44@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:45@N' and
'#2KB5_mol1:45@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:46@N' and
'#2KB5_mol1:46@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:47@N' and
'#2KB5_mol1:47@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:48@N' and
'#2KB5_mol1:48@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:49@N' and
'#2KB5_mol1:49@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:50@N' and
'#2KB5_mol1:50@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:51@N' and
'#2KB5_mol1:51@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:52@N' and
'#2KB5_mol1:52@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:53@N' and
'#2KB5_mol1:53@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:54@N' and
'#2KB5_mol1:54@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:55@N' and
'#2KB5_mol1:55@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:56@N' and
'#2KB5_mol1:56@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:57@N' and
'#2KB5_mol1:57@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:58@N' and
'#2KB5_mol1:58@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:59@N' and
'#2KB5_mol1:59@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:60@N' and
'#2KB5_mol1:60@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:61@N' and
'#2KB5_mol1:61@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:62@N' and
'#2KB5_mol1:62@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:64@N' and
'#2KB5_mol1:64@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:65@N' and
'#2KB5_mol1:65@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:66@N' and
'#2KB5_mol1:66@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:67@N' and
'#2KB5_mol1:67@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:68@N' and
'#2KB5_mol1:68@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:69@N' and
'#2KB5_mol1:69@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:70@N' and
'#2KB5_mol1:70@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:71@N' and
'#2KB5_mol1:71@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:72@N' and
'#2KB5_mol1:72@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:73@N' and
'#2KB5_mol1:73@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:74@N' and
'#2KB5_mol1:74@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:75@N' and
'#2KB5_mol1:75@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:76@N' and
'#2KB5_mol1:76@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:77@N' and
'#2KB5_mol1:77@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:78@N' and
'#2KB5_mol1:78@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:80@N' and
'#2KB5_mol1:80@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:81@N' and
'#2KB5_mol1:81@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:82@N' and
'#2KB5_mol1:82@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:83@N' and
'#2KB5_mol1:83@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:84@N' and
'#2KB5_mol1:84@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:85@N' and
'#2KB5_mol1:85@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:86@N' and
'#2KB5_mol1:86@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:87@N' and
'#2KB5_mol1:87@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:89@N' and
'#2KB5_mol1:89@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:90@N' and
'#2KB5_mol1:90@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:91@N' and
'#2KB5_mol1:91@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:92@N' and
'#2KB5_mol1:92@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:93@N' and
'#2KB5_mol1:93@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:94@N' and
'#2KB5_mol1:94@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:95@N' and
'#2KB5_mol1:95@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:96@N' and
'#2KB5_mol1:96@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:97@N' and
'#2KB5_mol1:97@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:98@N' and
'#2KB5_mol1:98@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:99@N' and
'#2KB5_mol1:99@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:100@N' and
'#2KB5_mol1:100@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:101@N' and
'#2KB5_mol1:101@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:103@N' and
'#2KB5_mol1:103@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:104@N' and
'#2KB5_mol1:104@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:105@N' and
'#2KB5_mol1:105@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:106@N' and
'#2KB5_mol1:106@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:107@N' and
'#2KB5_mol1:107@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:108@N' and
'#2KB5_mol1:108@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:109@N' and
'#2KB5_mol1:109@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:110@N' and
'#2KB5_mol1:110@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:111@N' and
'#2KB5_mol1:111@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:112@N' and
'#2KB5_mol1:112@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:113@N' and
'#2KB5_mol1:113@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:114@N' and
'#2KB5_mol1:114@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:115@N' and
'#2KB5_mol1:115@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:117@N' and
'#2KB5_mol1:117@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:118@N' and
'#2KB5_mol1:118@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:119@N' and
'#2KB5_mol1:119@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:121@N' and
'#2KB5_mol1:121@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:122@N' and
'#2KB5_mol1:122@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:124@N' and
'#2KB5_mol1:124@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:125@N' and
'#2KB5_mol1:125@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:127@N' and
'#2KB5_mol1:127@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:128@N' and
'#2KB5_mol1:128@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:129@N' and
'#2KB5_mol1:129@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:130@N' and
'#2KB5_mol1:130@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:131@N' and
'#2KB5_mol1:131@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:132@N' and
'#2KB5_mol1:132@H'.
Calculated 1 N-H unit vector between the spins '#2KB5_mol1:133@N' and
'#2KB5_mol1:133@H'.

relax> value.set(val=-0.00017199999999999998, param='csa', spin_id='@N')

relax> pipe.create(pipe_name='local_tm - mf (Sun Sep 16 17:10:51 2012)',
pipe_type='mf', bundle='mf (Sun Sep 16 17:10:51 2012)')

relax> results.read(file='results',
dir='/home/dgagne/nmrdata/DG12-116_09SEP2012_ModelFree_15N-ECP-free_form/dauvergne_protocol/local_tm/aic')
Opening the file
'/home/dgagne/nmrdata/DG12-116_09SEP2012_ModelFree_15N-ECP-free_form/dauvergne_protocol/local_tm/aic/results.bz2'
for reading.

relax> pipe.create(pipe_name='sphere - mf (Sun Sep 16 17:10:51 2012)',
pipe_type='mf', bundle='mf (Sun Sep 16 17:10:51 2012)')

relax> results.read(file='results',
dir='/home/dgagne/nmrdata/DG12-116_09SEP2012_ModelFree_15N-ECP-free_form/dauvergne_protocol/sphere/round_2/opt')
Opening the file
'/home/dgagne/nmrdata/DG12-116_09SEP2012_ModelFree_15N-ECP-free_form/dauvergne_protocol/sphere/round_2/opt/results.bz2'
for reading.

relax> pipe.create(pipe_name='prolate - mf (Sun Sep 16 17:10:51 2012)',
pipe_type='mf', bundle='mf (Sun Sep 16 17:10:51 2012)')

relax> results.read(file='results',
dir='/home/dgagne/nmrdata/DG12-116_09SEP2012_ModelFree_15N-ECP-free_form/dauvergne_protocol/prolate/round_2/opt')
Opening the file
'/home/dgagne/nmrdata/DG12-116_09SEP2012_ModelFree_15N-ECP-free_form/dauvergne_protocol/prolate/round_2/opt/results.bz2'
for reading.

relax> pipe.create(pipe_name='oblate - mf (Sun Sep 16 17:10:51 2012)',
pipe_type='mf', bundle='mf (Sun Sep 16 17:10:51 2012)')

relax> results.read(file='results',
dir='/home/dgagne/nmrdata/DG12-116_09SEP2012_ModelFree_15N-ECP-free_form/dauvergne_protocol/oblate/round_4/opt')
Opening the file
'/home/dgagne/nmrdata/DG12-116_09SEP2012_ModelFree_15N-ECP-free_form/dauvergne_protocol/oblate/round_4/opt/results.bz2'
for reading.

relax> pipe.create(pipe_name='ellipsoid - mf (Sun Sep 16 17:10:51 2012)',
pipe_type='mf', bundle='mf (Sun Sep 16 17:10:51 2012)')

relax> results.read(file='results',
dir='/home/dgagne/nmrdata/DG12-116_09SEP2012_ModelFree_15N-ECP-free_form/dauvergne_protocol/ellipsoid/round_2/opt')
Opening the file
'/home/dgagne/nmrdata/DG12-116_09SEP2012_ModelFree_15N-ECP-free_form/dauvergne_protocol/ellipsoid/round_2/opt/results.bz2'
for reading.

relax> model_selection(method='AIC', modsel_pipe='final - mf (Sun Sep 16
17:10:51 2012)', bundle='mf (Sun Sep 16 17:10:51 2012)', pipes=['local_tm -
mf (Sun Sep 16 17:10:51 2012)', 'sphere - mf (Sun Sep 16 17:10:51 2012)',
'prolate - mf (Sun Sep 16 17:10:51 2012)', 'oblate - mf (Sun Sep 16 17:10:51
2012)', 'ellipsoid - mf (Sun Sep 16 17:10:51 2012)'])
AIC model selection.

Global model - all diffusion tensor parameters and spin specific model-free
parameters.
Data pipe            Num_params_(k)       Num_data_sets_(n)    Chi2
Criterion
local_tm - mf (Sun Sep 16 17:10:51 2012) 240                  696
375395.80880         375875.80880
sphere - mf (Sun Sep 16 17:10:51 2012) 160                  696
380497.43227         380817.43227
prolate - mf (Sun Sep 16 17:10:51 2012) 164                  696
380806.43290         381134.43290
oblate - mf (Sun Sep 16 17:10:51 2012) 168                  696
380546.69280         380882.69280
ellipsoid - mf (Sun Sep 16 17:10:51 2012) 171                  696
380696.67633         381038.67633
The model from the data pipe 'local_tm - mf (Sun Sep 16 17:10:51 2012)' has
been selected.

relax> monte_carlo.setup(number=500)

relax> monte_carlo.create_data(method='back_calc')
RelaxError: The specific model has not been selected or set up.




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