REMARK 130 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 130 DATA N_SVD 130 DATA N_PDB 1 DATA RMS 1.486 DATA Chi2 287.089 DATA Q_FACTOR 0.176 DATA CORR_R 0.971 # 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 3.1564e-04 -2.7772e-04 -2.2215e-04 -4.8144e-04 -4.4732e-04 DATA S_XYZ 8.0397e-05 7.1504e-04 -7.9544e-04 DATA EULER_SOLUTIONS 2 DATA EULER_ANGLES 44.33 -45.05 26.17 DATA EULER_ANGLES -135.67 -134.95 -153.83 DATA ROTATION_MATRIX 1 0.634057 -0.759334 -0.146234 DATA ROTATION_MATRIX 2 0.311585 0.423951 -0.850400 DATA ROTATION_MATRIX 3 0.707733 0.493638 0.505406 DATA Da -3.977177e-04 DATA Dr -2.115472e-04 DATA Aa -7.954355e-04 DATA Ar -4.230944e-04 DATA Da_HN -8.585 DATA Rhombicity 0.532 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 1.4220 -0.0420 1.0000 1.00 4 VAL N 4 VAL HN -21585.20 4.3200 4.0380 0.2820 1.0000 1.00 5 GLN N 5 GLN HN -21585.20 -10.3600 -10.0638 -0.2962 1.0000 1.00 13 GLN N 13 GLN HN -21585.20 3.1200 4.3246 -1.2046 1.0000 1.00 14 ALA N 14 ALA HN -21585.20 0.9700 1.1750 -0.2050 1.0000 1.00 16 PHE N 16 PHE HN -21585.20 10.0900 10.7476 -0.6576 1.0000 1.00 17 GLU N 17 GLU HN -21585.20 2.8600 3.2554 -0.3954 1.0000 1.00 20 VAL N 20 VAL HN -21585.20 10.2600 9.5660 0.6940 1.0000 1.00 21 ALA N 21 ALA HN -21585.20 2.6100 3.0256 -0.4156 1.0000 1.00 22 LYS N 22 LYS HN -21585.20 9.3500 9.4737 -0.1237 1.0000 1.00 23 GLY N 23 GLY HN -21585.20 12.1200 12.3226 -0.2026 1.0000 1.00 24 ARG N 24 ARG HN -21585.20 7.4300 7.8694 -0.4394 1.0000 1.00 25 GLU N 25 GLU HN -21585.20 5.6300 5.2182 0.4118 1.0000 1.00 26 LEU N 26 LEU HN -21585.20 12.0300 12.0398 -0.0098 1.0000 1.00 27 LEU N 27 LEU HN -21585.20 12.5900 14.4747 -1.8847 1.0000 1.00 28 ALA N 28 ALA HN -21585.20 -6.6800 -6.6672 -0.0128 1.0000 1.00 29 CYS N 29 CYS HN -21585.20 -6.5400 -6.9526 0.4126 1.0000 1.00 30 ASP N 30 ASP HN -21585.20 -3.3200 0.0225 -3.3425 1.0000 1.00 31 ARG N 31 ARG HN -21585.20 1.7300 2.3980 -0.6680 1.0000 1.00 32 VAL N 32 VAL HN -21585.20 2.6400 2.5540 0.0860 1.0000 1.00 33 ILE N 33 ILE HN -21585.20 1.3800 1.2523 0.1277 1.0000 1.00 34 VAL N 34 VAL HN -21585.20 4.6300 2.6571 1.9729 1.0000 1.00 35 TYR N 35 TYR HN -21585.20 4.3500 4.7893 -0.4393 1.0000 1.00 36 ALA N 36 ALA HN -21585.20 1.4600 1.0794 0.3806 1.0000 1.00 37 PHE N 37 PHE HN -21585.20 -5.4900 -5.9825 0.4925 1.0000 1.00 38 ASP N 38 ASP HN -21585.20 -15.1900 -14.7920 -0.3980 1.0000 1.00 39 ASP N 39 ASP HN -21585.20 5.2600 3.9013 1.3587 1.0000 1.00 40 ASN N 40 ASN HN -21585.20 2.1400 1.7535 0.3865 1.0000 1.00 41 TYR N 41 TYR HN -21585.20 -13.8100 -16.3922 2.5822 1.0000 1.00 42 VAL N 42 VAL HN -21585.20 0.4600 -0.3971 0.8571 1.0000 1.00 42 VAL N 42 VAL HN -21585.20 -0.3900 -0.3971 0.0071 1.0000 1.00 44 THR N 44 THR HN -21585.20 2.8900 3.0221 -0.1321 1.0000 1.00 45 VAL N 45 VAL HN -21585.20 -9.6600 -8.9874 -0.6726 1.0000 1.00 46 VAL N 46 VAL HN -21585.20 3.4600 5.3266 -1.8666 1.0000 1.00 47 ALA N 47 ALA HN -21585.20 -3.2300 -2.7688 -0.4612 1.0000 1.00 48 GLU N 48 GLU HN -21585.20 0.6300 1.7099 -1.0799 1.0000 1.00 49 SER N 49 SER HN -21585.20 -1.0400 0.0411 -1.0811 1.0000 1.00 50 VAL N 50 VAL HN -21585.20 0.7800 2.2723 -1.4923 1.0000 1.00 51 ALA N 51 ALA HN -21585.20 0.6800 0.5598 0.1202 1.0000 1.00 52 GLU N 52 GLU HN -21585.20 7.6000 6.8145 0.7855 1.0000 1.00 53 GLY N 53 GLY HN -21585.20 7.4400 3.1748 4.2652 1.0000 1.00 54 TRP N 54 TRP HN -21585.20 -14.4400 -12.1769 -2.2631 1.0000 1.00 56 GLN N 56 GLN HN -21585.20 0.3300 1.3674 -1.0374 1.0000 1.00 59 ASP N 59 ASP HN -21585.20 -5.0500 -4.8543 -0.1957 1.0000 1.00 59 ASP N 59 ASP HN -21585.20 -3.2500 -4.8543 1.6043 1.0000 1.00 60 GLN N 60 GLN HN -21585.20 7.6000 5.7114 1.8886 1.0000 1.00 61 VAL N 61 VAL HN -21585.20 -5.5900 -5.3428 -0.2472 1.0000 1.00 61 VAL N 61 VAL HN -21585.20 -5.5100 -5.3428 -0.1672 1.0000 1.00 62 ILE N 62 ILE HN -21585.20 -16.5900 -16.0877 -0.5023 1.0000 1.00 63 GLU N 63 GLU HN -21585.20 -5.6400 -2.7864 -2.8536 1.0000 1.00 64 ASP N 64 ASP HN -21585.20 -16.1000 -13.0632 -3.0368 1.0000 1.00 66 CYS N 66 CYS HN -21585.20 2.9000 1.9674 0.9326 1.0000 1.00 67 PHE N 67 PHE HN -21585.20 1.3900 -3.2959 4.6859 1.0000 1.00 68 ARG N 68 ARG HN -21585.20 -0.4600 -1.3559 0.8959 1.0000 1.00 72 VAL N 72 VAL HN -21585.20 -0.1600 -0.1570 -0.0030 1.0000 1.00 72 VAL N 72 VAL HN -21585.20 -2.4100 -0.1570 -2.2530 1.0000 1.00 73 GLU N 73 GLU HN -21585.20 0.9000 -1.9751 2.8751 1.0000 1.00 74 ALA N 74 ALA HN -21585.20 -9.8800 -10.9279 1.0479 1.0000 1.00 75 TYR N 75 TYR HN -21585.20 0.1900 0.6293 -0.4393 1.0000 1.00 76 ARG N 76 ARG HN -21585.20 -2.9200 -3.4117 0.4917 1.0000 1.00 76 ARG N 76 ARG HN -21585.20 -2.2200 -3.4117 1.1917 1.0000 1.00 78 GLY N 78 GLY HN -21585.20 8.0300 7.1768 0.8532 1.0000 1.00 79 ARG N 79 ARG HN -21585.20 12.8200 15.3137 -2.4937 1.0000 1.00 80 ILE N 80 ILE HN -21585.20 2.9000 4.5717 -1.6717 1.0000 1.00 81 GLN N 81 GLN HN -21585.20 1.0700 0.1513 0.9187 1.0000 1.00 81 GLN N 81 GLN HN -21585.20 0.4900 0.1513 0.3387 1.0000 1.00 82 ALA N 82 ALA HN -21585.20 1.7400 0.1163 1.6237 1.0000 1.00 83 THR N 83 THR HN -21585.20 -0.2500 -1.7034 1.4534 1.0000 1.00 84 THR N 84 THR HN -21585.20 7.6500 6.4549 1.1951 1.0000 1.00 85 ASP N 85 ASP HN -21585.20 4.3600 2.7163 1.6437 1.0000 1.00 87 PHE N 87 PHE HN -21585.20 9.9300 9.5340 0.3960 1.0000 1.00 88 LYS N 88 LYS HN -21585.20 -14.2700 -10.4358 -3.8342 1.0000 1.00 89 ALA N 89 ALA HN -21585.20 4.2400 2.7531 1.4869 1.0000 1.00 91 LEU N 91 LEU HN -21585.20 9.7000 9.1105 0.5895 1.0000 1.00 92 THR N 92 THR HN -21585.20 -9.3100 -10.3409 1.0309 1.0000 1.00 95 HIS N 95 HIS HN -21585.20 -2.8000 2.1477 -4.9477 1.0000 1.00 96 LEU N 96 LEU HN -21585.20 0.0200 -0.5954 0.6154 1.0000 1.00 97 ASN N 97 ASN HN -21585.20 1.8700 2.9964 -1.1264 1.0000 1.00 98 GLN N 98 GLN HN -21585.20 3.6500 2.1866 1.4634 1.0000 1.00 98 GLN N 98 GLN HN -21585.20 4.8000 2.1866 2.6134 1.0000 1.00 99 LEU N 99 LEU HN -21585.20 -5.6900 -6.4052 0.7152 1.0000 1.00 99 LEU N 99 LEU HN -21585.20 -8.1000 -6.4052 -1.6948 1.0000 1.00 104 VAL N 104 VAL HN -21585.20 10.5000 9.2216 1.2784 1.0000 1.00 104 VAL N 104 VAL HN -21585.20 9.7800 9.2216 0.5584 1.0000 1.00 107 ASN N 107 ASN HN -21585.20 0.5800 1.6167 -1.0367 1.0000 1.00 107 ASN N 107 ASN HN -21585.20 0.3400 1.6167 -1.2767 1.0000 1.00 108 LEU N 108 LEU HN -21585.20 3.1200 4.2891 -1.1691 1.0000 1.00 109 VAL N 109 VAL HN -21585.20 1.7300 1.5624 0.1676 1.0000 1.00 109 VAL N 109 VAL HN -21585.20 3.5600 1.5624 1.9976 1.0000 1.00 110 VAL N 110 VAL HN -21585.20 4.2200 3.7871 0.4329 1.0000 1.00 112 MET N 112 MET HN -21585.20 -4.0400 -3.1655 -0.8745 1.0000 1.00 113 VAL N 113 VAL HN -21585.20 6.3300 7.1820 -0.8520 1.0000 1.00 114 ILE N 114 ILE HN -21585.20 -3.8800 -4.7220 0.8420 1.0000 1.00 115 ASP N 115 ASP HN -21585.20 0.1800 1.1771 -0.9971 1.0000 1.00 116 ASP N 116 ASP HN -21585.20 7.5800 11.2094 -3.6294 1.0000 1.00 117 GLN N 117 GLN HN -21585.20 -3.9700 -3.5978 -0.3722 1.0000 1.00 118 LEU N 118 LEU HN -21585.20 3.3300 3.0338 0.2962 1.0000 1.00 119 PHE N 119 PHE HN -21585.20 2.9100 4.9874 -2.0774 1.0000 1.00 120 GLY N 120 GLY HN -21585.20 3.0900 2.3129 0.7771 1.0000 1.00 121 LEU N 121 LEU HN -21585.20 0.8400 1.6826 -0.8426 1.0000 1.00 121 LEU N 121 LEU HN -21585.20 2.2100 1.6826 0.5274 1.0000 1.00 122 LEU N 122 LEU HN -21585.20 2.5300 2.0681 0.4619 1.0000 1.00 123 ILE N 123 ILE HN -21585.20 5.7600 5.6048 0.1552 1.0000 1.00 124 ALA N 124 ALA HN -21585.20 3.4100 2.1916 1.2184 1.0000 1.00 125 HIS N 125 HIS HN -21585.20 -3.7700 -1.7882 -1.9818 1.0000 1.00 125 HIS N 125 HIS HN -21585.20 -3.2800 -1.7882 -1.4918 1.0000 1.00 126 GLN N 126 GLN HN -21585.20 -0.3400 -2.2114 1.8714 1.0000 1.00 126 GLN N 126 GLN HN -21585.20 -1.0600 -2.2114 1.1514 1.0000 1.00 131 ARG N 131 ARG HN -21585.20 9.8600 10.0688 -0.2088 1.0000 1.00 132 GLN N 132 GLN HN -21585.20 11.0300 9.0345 1.9955 1.0000 1.00 133 TRP N 133 TRP HN -21585.20 1.7200 2.1245 -0.4045 1.0000 1.00 133 TRP N 133 TRP HN -21585.20 0.9700 2.1245 -1.1545 1.0000 1.00 134 GLN N 134 GLN HN -21585.20 1.5200 3.5041 -1.9841 1.0000 1.00 135 GLU N 135 GLU HN -21585.20 6.0300 5.8713 0.1587 1.0000 1.00 136 ILE N 136 ILE HN -21585.20 3.6200 5.2074 -1.5874 1.0000 1.00 137 GLU N 137 GLU HN -21585.20 -5.9200 -5.2825 -0.6375 1.0000 1.00 138 ILE N 138 ILE HN -21585.20 5.3200 3.5416 1.7784 1.0000 1.00 139 ASP N 139 ASP HN -21585.20 3.7900 2.7784 1.0116 1.0000 1.00 140 GLN N 140 GLN HN -21585.20 1.9000 1.4574 0.4426 1.0000 1.00 141 PHE N 141 PHE HN -21585.20 -1.2000 -2.1604 0.9604 1.0000 1.00 142 SER N 142 SER HN -21585.20 7.9700 8.1999 -0.2299 1.0000 1.00 143 GLU N 143 GLU HN -21585.20 9.5400 7.3161 2.2239 1.0000 1.00 144 LEU N 144 LEU HN -21585.20 -0.6200 0.3569 -0.9769 1.0000 1.00 145 ALA N 145 ALA HN -21585.20 1.3300 2.4591 -1.1291 1.0000 1.00 146 SER N 146 SER HN -21585.20 9.7600 9.8956 -0.1356 1.0000 1.00 148 GLY N 148 GLY HN -21585.20 -2.5100 -3.4221 0.9121 1.0000 1.00 149 SER N 149 SER HN -21585.20 3.7900 5.0647 -1.2747 1.0000 1.00 150 LEU N 150 LEU HN -21585.20 12.2600 9.6017 2.6583 1.0000 1.00 151 VAL N 151 VAL HN -21585.20 -0.4900 0.1096 -0.5996 1.0000 1.00 155 LEU N 155 LEU HN -21585.20 3.4600 3.5094 -0.0494 1.0000 1.00