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 -- 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. |