Author: bugman Date: Wed Nov 13 09:57:41 2013 New Revision: 21411 URL: http://svn.gna.org/viewcvs/relax?rev=21411&view=rev Log: Added a PDB file and RDC values (and absolute J+D and J) for propylene carbonate. This will be used for testing of pseudo-atoms in the N-state model analysis. Added: trunk/test_suite/shared_data/align_data/propylene_carbonate_rdcs trunk/test_suite/shared_data/structures/propylene_carbonate.pdb Added: trunk/test_suite/shared_data/align_data/propylene_carbonate_rdcs URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/align_data/propylene_carbonate_rdcs?rev=21411&view=auto ============================================================================== --- trunk/test_suite/shared_data/align_data/propylene_carbonate_rdcs (added) +++ trunk/test_suite/shared_data/align_data/propylene_carbonate_rdcs Wed Nov 13 09:57:41 2013 @@ -1,0 +1,44 @@ +#spin_id1 spin_id2 RDC abs(T) abs(J) J_sign dist +#@9 @10 22.76303880266 147.25303880266 124.49000000000 1 1.089841 +#@9 @11 -14.90302123027 108.71697876973 123.62000000000 1 1.090724 +#@9 @12 13.29511331547 135.81511331547 122.52000000000 1 1.091948 +@9 @10 1 1 1 1 1.089841 +@9 @11 1 1 1 1 1.090724 +@9 @12 1 1 1 1 1.091948 +@9 @Q9 7.051710295953332 130.59171029595333 123.54000000000 1 1.090837 +@4 @6 14.64956993990 141.23956993990 126.59000000000 1 1.095136 +@5 @7 -9.80224941614 117.98775058386 127.79000000000 1 1.093495 +@5 @8 4.49085022708 138.87085022708 134.38000000000 1 1.088982 +@1 @6 1.16041049951 2.16041049951 1.00000000000 1 2.996136 +@3 @6 0.57071216172 6.81928783828 7.39000000000 -1 2.091217 +@5 @6 3.68667449742 0.46667449742 3.22000000000 -1 2.163545 +@9 @6 -2.26063357144 7.18063357144 4.92000000000 -1 2.150225 +@1 @7 -4.77232431456 11.97232431456 7.20000000000 -1 2.114901 +@3 @7 -0.17007443173 0.55992556827 0.73000000000 1 3.043440 +@4 @7 2.37501105989 0.82498894011 3.20000000000 -1 2.192949 +@9 @7 1.64523216045 7.67523216045 6.03000000000 1 2.673710 +@1 @8 -0.94447557779 6.19447557779 5.25000000000 -1 2.139021 +@3 @8 0.06213688971 6.42213688971 6.36000000000 1 3.252832 +@4 @8 1.48958862680 0.14958862680 1.34000000000 -1 2.219687 +@9 @8 0.21349779284 1.16349779284 0.95000000000 1 3.256413 +@3 @Q9 -1.2400897128766667 4.472910287123334 5.71300000000 1 9999.0 +@4 @Q9 -1.8997427023766667 5.669742702376667 3.77000000000 -1 9999.0 +@5 @Q9 -0.0129325208733333 4.917067479126667 4.93000000000 1 9999.0 +#@3 @10 -0.89720954952 1.16279045048 2.06000000000 1 2.778083 +#@4 @10 0.40534850610 3.44465149390 3.85000000000 -1 2.168145 +#@5 @10 0.45779735990 10.76779735990 10.31000000000 1 3.527661 +#@3 @11 -0.87177225738 11.85822774262 12.73000000000 1 3.473732 +#@4 @11 -3.87776069286 7.43776069286 3.56000000000 -1 2.159521 +#@5 @11 -0.20558867187 1.19441132813 1.40000000000 1 2.888372 +#@3 @12 -1.95128733173 0.39871266827 2.35000000000 1 2.826109 +#@4 @12 -2.22681592037 6.12681592037 3.90000000000 -1 2.173800 +#@5 @12 -0.29100625065 2.78899374935 3.08000000000 1 2.849230 +@3 @10 1 1 1 1 2.778083 +@4 @10 1 1 1 1 2.168145 +@5 @10 1 1 1 1 3.527661 +@3 @11 1 1 1 1 3.473732 +@4 @11 1 1 1 1 2.159521 +@5 @11 1 1 1 1 2.888372 +@3 @12 1 1 1 1 2.826109 +@4 @12 1 1 1 1 2.173800 +@5 @12 1 1 1 1 2.849230 Added: trunk/test_suite/shared_data/structures/propylene_carbonate.pdb URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/structures/propylene_carbonate.pdb?rev=21411&view=auto ============================================================================== --- trunk/test_suite/shared_data/structures/propylene_carbonate.pdb (added) +++ trunk/test_suite/shared_data/structures/propylene_carbonate.pdb Wed Nov 13 09:57:41 2013 @@ -1,0 +1,31 @@ +TITLE Required +REMARK 1 File created by GaussView 5.0.8 +HETATM 1 C 0 1.460 0.132 -0.036 C +HETATM 2 O 0 0.770 -1.072 -0.099 O +HETATM 3 C 0 -0.593 -0.877 0.091 C +HETATM 4 C 0 -0.866 0.579 0.421 C +HETATM 5 C 0 0.478 1.263 0.142 C +HETATM 6 H 0 -1.073 0.596 1.496 H +HETATM 7 H 0 0.463 1.839 -0.787 H +HETATM 8 H 0 0.821 1.929 0.933 H +HETATM 9 C 0 -2.076 1.138 -0.327 C +HETATM 10 H 0 -2.968 0.551 -0.109 H +HETATM 11 H 0 -2.260 2.169 -0.020 H +HETATM 12 H 0 -1.910 1.126 -1.406 H +HETATM 13 O 0 -1.355 -1.790 0.003 O +HETATM 14 O 0 2.648 0.159 -0.135 O +END +CONECT 1 2 5 14 +CONECT 2 1 3 +CONECT 3 2 4 13 +CONECT 4 3 5 6 9 +CONECT 5 4 1 7 8 +CONECT 6 4 +CONECT 7 5 +CONECT 8 5 +CONECT 9 4 10 11 12 +CONECT 10 9 +CONECT 11 9 +CONECT 12 9 +CONECT 13 3 +CONECT 14 1