REMARK 122 couplings selected: Max(ResID I, ResID J) within 2 to 155. # NMRPipe/DYNAMO Dipolar Coupling Simulation. # PDB lowest_154.pdb Residues 1 to 700, 168 total. DATA N 122 DATA N_SVD 122 DATA N_PDB 1 DATA RMS 1.299 DATA Chi2 205.733 DATA Q_FACTOR 0.153 DATA CORR_R 0.978 # Notes: # 1. Q-factor, RMS, and Correlation factor are each # computed from couplings scaled by W values # from the input table. # # 2. Q-factor is computed as the Sqrt of: # SumSq( Obs - Calc )/[N*(Da^2*(4 + 3Rh^2)/5)] # # 3. All euler angles are given as an XYZ Rotation # which rotates the PDB file onto the alignment # tensor frame. # # 4. Values for EULER_ANGLES are the XYZ rotations # calculated from the saupe matrix values. DATA TENSOR_MODE SVD (Order Matrix Method) DATA SAUPE 3.0953e-04 -2.9100e-04 -2.2770e-04 -4.8401e-04 -4.4744e-04 DATA S_XYZ 9.0207e-05 7.1203e-04 -8.0223e-04 DATA EULER_SOLUTIONS 2 DATA EULER_ANGLES 44.04 -45.24 26.06 DATA EULER_ANGLES -135.96 -134.76 -153.94 DATA ROTATION_MATRIX 1 0.632526 -0.759258 -0.153093 DATA ROTATION_MATRIX 2 0.309352 0.428855 -0.848755 DATA ROTATION_MATRIX 3 0.710079 0.489500 0.506140 DATA Da -4.011164e-04 DATA Dr -2.072726e-04 DATA Aa -8.022328e-04 DATA Ar -4.145452e-04 DATA Da_HN -8.658 DATA Rhombicity 0.517 VARS RESID_I RESNAME_I ATOMNAME_I RESID_J RESNAME_J ATOMNAME_J DI D_OBS D D_DIFF DD W FORMAT %4d %4s %4s %4d %4s %4s %9.2f %9.3f %9.3f %9.3f %.2f %.2f 2 ALA N 2 ALA HN -21585.20 1.3800 1.4456 -0.0656 1.0000 1.00 4 VAL N 4 VAL HN -21585.20 4.3200 4.1136 0.2064 1.0000 1.00 5 GLN N 5 GLN HN -21585.20 -10.3600 -10.0659 -0.2941 1.0000 1.00 13 GLN N 13 GLN HN -21585.20 3.1200 4.3123 -1.1923 1.0000 1.00 14 ALA N 14 ALA HN -21585.20 0.9700 1.0232 -0.0532 1.0000 1.00 16 PHE N 16 PHE HN -21585.20 10.0900 10.6788 -0.5888 1.0000 1.00 17 GLU N 17 GLU HN -21585.20 2.8600 3.1693 -0.3093 1.0000 1.00 20 VAL N 20 VAL HN -21585.20 10.2600 9.4636 0.7964 1.0000 1.00 21 ALA N 21 ALA HN -21585.20 2.6100 2.8768 -0.2668 1.0000 1.00 22 LYS N 22 LYS HN -21585.20 9.4800 9.4017 0.0783 1.0000 1.00 23 GLY N 23 GLY HN -21585.20 11.8100 12.2148 -0.4048 1.0000 1.00 24 ARG N 24 ARG HN -21585.20 7.4300 7.7730 -0.3430 1.0000 1.00 25 GLU N 25 GLU HN -21585.20 5.6300 5.0902 0.5398 1.0000 1.00 26 LEU N 26 LEU HN -21585.20 12.0300 11.9405 0.0895 1.0000 1.00 27 LEU N 27 LEU HN -21585.20 12.5900 14.3820 -1.7920 1.0000 1.00 28 ALA N 28 ALA HN -21585.20 -6.6800 -6.7629 0.0829 1.0000 1.00 29 CYS N 29 CYS HN -21585.20 -4.7200 -7.0930 2.3730 1.0000 1.00 31 ARG N 31 ARG HN -21585.20 1.1700 2.3626 -1.1926 1.0000 1.00 32 VAL N 32 VAL HN -21585.20 2.6400 2.7161 -0.0761 1.0000 1.00 33 ILE N 33 ILE HN -21585.20 1.3800 1.4035 -0.0235 1.0000 1.00 34 VAL N 34 VAL HN -21585.20 4.6300 2.7955 1.8345 1.0000 1.00 35 TYR N 35 TYR HN -21585.20 4.3500 4.8813 -0.5313 1.0000 1.00 36 ALA N 36 ALA HN -21585.20 0.7800 1.0616 -0.2816 1.0000 1.00 37 PHE N 37 PHE HN -21585.20 -5.4900 -6.0712 0.5812 1.0000 1.00 38 ASP N 38 ASP HN -21585.20 -15.1900 -14.8666 -0.3234 1.0000 1.00 39 ASP N 39 ASP HN -21585.20 5.2600 4.0203 1.2397 1.0000 1.00 40 ASN N 40 ASN HN -21585.20 2.1400 1.9645 0.1755 1.0000 1.00 41 TYR N 41 TYR HN -21585.20 -13.7200 -16.4915 2.7715 1.0000 1.00 42 VAL N 42 VAL HN -21585.20 0.4600 -0.5533 1.0133 1.0000 1.00 42 VAL N 42 VAL HN -21585.20 -1.3700 -0.5533 -0.8167 1.0000 1.00 44 THR N 44 THR HN -21585.20 2.8900 2.9513 -0.0613 1.0000 1.00 45 VAL N 45 VAL HN -21585.20 -9.6600 -9.0938 -0.5662 1.0000 1.00 46 VAL N 46 VAL HN -21585.20 3.4600 5.3493 -1.8893 1.0000 1.00 47 ALA N 47 ALA HN -21585.20 -4.2400 -2.5528 -1.6872 1.0000 1.00 48 GLU N 48 GLU HN -21585.20 -0.8100 1.8952 -2.7052 1.0000 1.00 49 SER N 49 SER HN -21585.20 -1.0400 0.2670 -1.3070 1.0000 1.00 50 VAL N 50 VAL HN -21585.20 0.7800 2.4284 -1.6484 1.0000 1.00 51 ALA N 51 ALA HN -21585.20 0.6800 0.7740 -0.0940 1.0000 1.00 52 GLU N 52 GLU HN -21585.20 7.6000 6.7806 0.8194 1.0000 1.00 54 TRP N 54 TRP HN -21585.20 -14.4400 -12.1771 -2.2629 1.0000 1.00 56 GLN N 56 GLN HN -21585.20 0.3300 1.4355 -1.1055 1.0000 1.00 59 ASP N 59 ASP HN -21585.20 -5.0500 -4.8640 -0.1860 1.0000 1.00 59 ASP N 59 ASP HN -21585.20 -3.2500 -4.8640 1.6140 1.0000 1.00 60 GLN N 60 GLN HN -21585.20 7.6000 5.6397 1.9603 1.0000 1.00 61 VAL N 61 VAL HN -21585.20 -5.5900 -5.4390 -0.1510 1.0000 1.00 61 VAL N 61 VAL HN -21585.20 -5.5100 -5.4390 -0.0710 1.0000 1.00 62 ILE N 62 ILE HN -21585.20 -16.5900 -16.2543 -0.3357 1.0000 1.00 63 GLU N 63 GLU HN -21585.20 -5.6400 -2.8459 -2.7941 1.0000 1.00 64 ASP N 64 ASP HN -21585.20 -16.1000 -13.1549 -2.9451 1.0000 1.00 66 CYS N 66 CYS HN -21585.20 2.9000 1.9586 0.9414 1.0000 1.00 68 ARG N 68 ARG HN -21585.20 -0.4600 -1.4058 0.9458 1.0000 1.00 72 VAL N 72 VAL HN -21585.20 -0.1600 -0.2457 0.0857 1.0000 1.00 72 VAL N 72 VAL HN -21585.20 -2.4100 -0.2457 -2.1643 1.0000 1.00 73 GLU N 73 GLU HN -21585.20 0.9000 -2.0083 2.9083 1.0000 1.00 74 ALA N 74 ALA HN -21585.20 -9.8800 -11.0570 1.1770 1.0000 1.00 75 TYR N 75 TYR HN -21585.20 0.1900 0.5393 -0.3493 1.0000 1.00 76 ARG N 76 ARG HN -21585.20 -2.9200 -3.4836 0.5636 1.0000 1.00 76 ARG N 76 ARG HN -21585.20 -2.2200 -3.4836 1.2636 1.0000 1.00 78 GLY N 78 GLY HN -21585.20 8.0300 7.1035 0.9265 1.0000 1.00 79 ARG N 79 ARG HN -21585.20 12.8200 15.2361 -2.4161 1.0000 1.00 80 ILE N 80 ILE HN -21585.20 2.9000 4.6127 -1.7127 1.0000 1.00 81 GLN N 81 GLN HN -21585.20 1.0700 0.3286 0.7414 1.0000 1.00 81 GLN N 81 GLN HN -21585.20 0.4900 0.3286 0.1614 1.0000 1.00 82 ALA N 82 ALA HN -21585.20 1.7400 0.3425 1.3975 1.0000 1.00 83 THR N 83 THR HN -21585.20 -0.2500 -1.5925 1.3425 1.0000 1.00 84 THR N 84 THR HN -21585.20 7.6500 6.5034 1.1466 1.0000 1.00 85 ASP N 85 ASP HN -21585.20 5.2600 2.8589 2.4011 1.0000 1.00 87 PHE N 87 PHE HN -21585.20 9.9300 9.6605 0.2695 1.0000 1.00 89 ALA N 89 ALA HN -21585.20 4.2400 2.9990 1.2410 1.0000 1.00 91 LEU N 91 LEU HN -21585.20 9.7000 9.0376 0.6624 1.0000 1.00 92 THR N 92 THR HN -21585.20 -9.3100 -10.5192 1.2092 1.0000 1.00 96 LEU N 96 LEU HN -21585.20 0.0200 -0.3576 0.3776 1.0000 1.00 97 ASN N 97 ASN HN -21585.20 1.8700 3.2430 -1.3730 1.0000 1.00 98 GLN N 98 GLN HN -21585.20 3.6500 2.3673 1.2827 1.0000 1.00 98 GLN N 98 GLN HN -21585.20 4.8000 2.3673 2.4327 1.0000 1.00 99 LEU N 99 LEU HN -21585.20 -4.6800 -6.2529 1.5729 1.0000 1.00 99 LEU N 99 LEU HN -21585.20 -8.1000 -6.2529 -1.8471 1.0000 1.00 104 VAL N 104 VAL HN -21585.20 10.5000 9.3389 1.1611 1.0000 1.00 104 VAL N 104 VAL HN -21585.20 9.7800 9.3389 0.4411 1.0000 1.00 107 ASN N 107 ASN HN -21585.20 0.5800 1.6225 -1.0425 1.0000 1.00 107 ASN N 107 ASN HN -21585.20 0.3400 1.6225 -1.2825 1.0000 1.00 108 LEU N 108 LEU HN -21585.20 3.1200 4.3784 -1.2584 1.0000 1.00 109 VAL N 109 VAL HN -21585.20 1.7300 1.6573 0.0727 1.0000 1.00 109 VAL N 109 VAL HN -21585.20 3.5600 1.6573 1.9027 1.0000 1.00 110 VAL N 110 VAL HN -21585.20 4.2200 3.8251 0.3949 1.0000 1.00 112 MET N 112 MET HN -21585.20 -4.0400 -3.2660 -0.7740 1.0000 1.00 113 VAL N 113 VAL HN -21585.20 6.3300 7.1139 -0.7839 1.0000 1.00 114 ILE N 114 ILE HN -21585.20 -3.8800 -4.8252 0.9452 1.0000 1.00 115 ASP N 115 ASP HN -21585.20 0.1800 1.2063 -1.0263 1.0000 1.00 117 GLN N 117 GLN HN -21585.20 -3.9700 -3.4362 -0.5338 1.0000 1.00 118 LEU N 118 LEU HN -21585.20 5.1800 3.2449 1.9351 1.0000 1.00 119 PHE N 119 PHE HN -21585.20 2.9100 4.9079 -1.9979 1.0000 1.00 120 GLY N 120 GLY HN -21585.20 3.0900 2.3002 0.7898 1.0000 1.00 121 LEU N 121 LEU HN -21585.20 0.8400 1.7476 -0.9076 1.0000 1.00 121 LEU N 121 LEU HN -21585.20 2.2100 1.7476 0.4624 1.0000 1.00 122 LEU N 122 LEU HN -21585.20 2.5300 2.1497 0.3803 1.0000 1.00 123 ILE N 123 ILE HN -21585.20 5.7600 5.6738 0.0862 1.0000 1.00 124 ALA N 124 ALA HN -21585.20 3.8600 2.3717 1.4883 1.0000 1.00 125 HIS N 125 HIS HN -21585.20 -3.7700 -1.5863 -2.1837 1.0000 1.00 125 HIS N 125 HIS HN -21585.20 -3.2800 -1.5863 -1.6937 1.0000 1.00 126 GLN N 126 GLN HN -21585.20 -0.3400 -2.0102 1.6702 1.0000 1.00 126 GLN N 126 GLN HN -21585.20 -1.0600 -2.0102 0.9502 1.0000 1.00 131 ARG N 131 ARG HN -21585.20 9.8600 10.1703 -0.3103 1.0000 1.00 132 GLN N 132 GLN HN -21585.20 11.0300 9.1707 1.8593 1.0000 1.00 133 TRP N 133 TRP HN -21585.20 1.9200 2.3309 -0.4109 1.0000 1.00 133 TRP N 133 TRP HN -21585.20 0.9700 2.3309 -1.3609 1.0000 1.00 134 GLN N 134 GLN HN -21585.20 1.5200 3.5562 -2.0362 1.0000 1.00 135 GLU N 135 GLU HN -21585.20 6.9900 5.8240 1.1660 1.0000 1.00 137 GLU N 137 GLU HN -21585.20 -5.9200 -5.3589 -0.5611 1.0000 1.00 138 ILE N 138 ILE HN -21585.20 5.3200 3.4967 1.8233 1.0000 1.00 140 GLN N 140 GLN HN -21585.20 1.9000 1.3140 0.5860 1.0000 1.00 141 PHE N 141 PHE HN -21585.20 -1.2000 -2.2036 1.0036 1.0000 1.00 142 SER N 142 SER HN -21585.20 7.9700 8.1321 -0.1621 1.0000 1.00 143 GLU N 143 GLU HN -21585.20 9.5400 7.1855 2.3545 1.0000 1.00 144 LEU N 144 LEU HN -21585.20 -0.6200 0.2268 -0.8468 1.0000 1.00 145 ALA N 145 ALA HN -21585.20 1.3300 2.3728 -1.0428 1.0000 1.00 146 SER N 146 SER HN -21585.20 9.7600 9.7775 -0.0175 1.0000 1.00 148 GLY N 148 GLY HN -21585.20 -2.5100 -3.5522 1.0422 1.0000 1.00 149 SER N 149 SER HN -21585.20 3.7900 4.9825 -1.1925 1.0000 1.00 150 LEU N 150 LEU HN -21585.20 12.2600 9.4852 2.7748 1.0000 1.00 151 VAL N 151 VAL HN -21585.20 -0.4900 -0.0226 -0.4674 1.0000 1.00 155 LEU N 155 LEU HN -21585.20 3.4600 3.3789 0.0811 1.0000 1.00