REMARK 135 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 135 DATA N_SVD 135 DATA N_PDB 1 DATA RMS 2.950 DATA Chi2 1174.606 DATA Q_FACTOR 0.382 DATA CORR_R 0.887 # 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 2.7079e-04 -2.2400e-04 -2.2433e-04 -4.3354e-04 -4.1781e-04 DATA S_XYZ 9.7138e-05 6.3940e-04 -7.3654e-04 DATA EULER_SOLUTIONS 2 DATA EULER_ANGLES 45.30 -43.51 24.94 DATA EULER_ANGLES -134.70 -136.49 -155.06 DATA ROTATION_MATRIX 1 0.657596 -0.740342 -0.139501 DATA ROTATION_MATRIX 2 0.305763 0.431510 -0.848710 DATA ROTATION_MATRIX 3 0.688532 0.515454 0.510128 DATA Da -3.682712e-04 DATA Dr -1.807552e-04 DATA Aa -7.365423e-04 DATA Ar -3.615103e-04 DATA Da_HN -7.949 DATA Rhombicity 0.491 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 0.9573 0.4227 1.0000 1.00 4 VAL N 4 VAL HN -21585.20 4.3200 3.5968 0.7232 1.0000 1.00 5 GLN N 5 GLN HN -21585.20 -10.3600 -9.5760 -0.7840 1.0000 1.00 13 GLN N 13 GLN HN -21585.20 3.1200 3.6037 -0.4837 1.0000 1.00 14 ALA N 14 ALA HN -21585.20 0.9700 0.7361 0.2339 1.0000 1.00 16 PHE N 16 PHE HN -21585.20 10.0900 9.4888 0.6012 1.0000 1.00 17 GLU N 17 GLU HN -21585.20 2.8600 2.5185 0.3415 1.0000 1.00 18 THR N 18 THR HN -21585.20 -10.9800 4.9244 -15.9044 1.0000 1.00 20 VAL N 20 VAL HN -21585.20 10.2600 8.3342 1.9258 1.0000 1.00 21 ALA N 21 ALA HN -21585.20 2.6100 2.4637 0.1463 1.0000 1.00 22 LYS N 22 LYS HN -21585.20 9.3500 8.6047 0.7453 1.0000 1.00 23 GLY N 23 GLY HN -21585.20 12.1200 10.9358 1.1842 1.0000 1.00 24 ARG N 24 ARG HN -21585.20 7.4300 6.7700 0.6600 1.0000 1.00 25 GLU N 25 GLU HN -21585.20 5.6300 4.6256 1.0044 1.0000 1.00 26 LEU N 26 LEU HN -21585.20 12.0300 10.7418 1.2882 1.0000 1.00 27 LEU N 27 LEU HN -21585.20 12.5900 12.8825 -0.2925 1.0000 1.00 28 ALA N 28 ALA HN -21585.20 -6.6800 -6.5821 -0.0979 1.0000 1.00 29 CYS N 29 CYS HN -21585.20 -6.5400 -6.7733 0.2333 1.0000 1.00 30 ASP N 30 ASP HN -21585.20 -3.3200 0.1240 -3.4440 1.0000 1.00 31 ARG N 31 ARG HN -21585.20 1.7300 2.5290 -0.7990 1.0000 1.00 32 VAL N 32 VAL HN -21585.20 2.6400 2.5749 0.0651 1.0000 1.00 33 ILE N 33 ILE HN -21585.20 1.3800 1.1461 0.2339 1.0000 1.00 34 VAL N 34 VAL HN -21585.20 4.6300 2.8830 1.7470 1.0000 1.00 35 TYR N 35 TYR HN -21585.20 4.3500 4.5747 -0.2247 1.0000 1.00 36 ALA N 36 ALA HN -21585.20 1.4600 1.4295 0.0305 1.0000 1.00 37 PHE N 37 PHE HN -21585.20 -5.4900 -5.5919 0.1019 1.0000 1.00 38 ASP N 38 ASP HN -21585.20 -15.1900 -13.9714 -1.2186 1.0000 1.00 39 ASP N 39 ASP HN -21585.20 5.2600 3.7949 1.4651 1.0000 1.00 40 ASN N 40 ASN HN -21585.20 2.1400 2.1553 -0.0153 1.0000 1.00 41 TYR N 41 TYR HN -21585.20 -13.8100 -15.3016 1.4916 1.0000 1.00 42 VAL N 42 VAL HN -21585.20 0.4600 -0.6862 1.1462 1.0000 1.00 42 VAL N 42 VAL HN -21585.20 -0.3900 -0.6862 0.2962 1.0000 1.00 44 THR N 44 THR HN -21585.20 2.8900 2.9279 -0.0379 1.0000 1.00 45 VAL N 45 VAL HN -21585.20 -9.6600 -8.2819 -1.3781 1.0000 1.00 46 VAL N 46 VAL HN -21585.20 3.4600 5.1534 -1.6934 1.0000 1.00 47 ALA N 47 ALA HN -21585.20 -3.2300 -2.6518 -0.5782 1.0000 1.00 48 GLU N 48 GLU HN -21585.20 0.6300 1.7703 -1.1403 1.0000 1.00 49 SER N 49 SER HN -21585.20 -1.0400 0.1643 -1.2043 1.0000 1.00 50 VAL N 50 VAL HN -21585.20 0.7800 2.2067 -1.4267 1.0000 1.00 51 ALA N 51 ALA HN -21585.20 0.6800 0.6695 0.0105 1.0000 1.00 52 GLU N 52 GLU HN -21585.20 7.6000 5.9617 1.6383 1.0000 1.00 53 GLY N 53 GLY HN -21585.20 7.4400 2.4430 4.9970 1.0000 1.00 54 TRP NE1 54 TRP HE1 -25898.79 6.5400 16.4389 -9.8989 1.0000 1.00 54 TRP N 54 TRP HN -21585.20 -14.4400 -11.5417 -2.8983 1.0000 1.00 56 GLN N 56 GLN HN -21585.20 0.3300 1.8255 -1.4955 1.0000 1.00 58 ARG N 58 ARG HN -21585.20 12.3600 4.2131 8.1469 1.0000 1.00 59 ASP N 59 ASP HN -21585.20 -5.0500 -3.7162 -1.3338 1.0000 1.00 59 ASP N 59 ASP HN -21585.20 -3.2500 -3.7162 0.4662 1.0000 1.00 60 GLN N 60 GLN HN -21585.20 7.6000 5.0680 2.5320 1.0000 1.00 61 VAL N 61 VAL HN -21585.20 -5.5900 -4.5481 -1.0419 1.0000 1.00 61 VAL N 61 VAL HN -21585.20 -5.5100 -4.5481 -0.9619 1.0000 1.00 62 ILE N 62 ILE HN -21585.20 -16.5900 -14.8741 -1.7159 1.0000 1.00 63 GLU N 63 GLU HN -21585.20 -5.6400 -2.0657 -3.5743 1.0000 1.00 64 ASP N 64 ASP HN -21585.20 -16.1000 -12.4026 -3.6974 1.0000 1.00 66 CYS N 66 CYS HN -21585.20 2.9000 2.2418 0.6582 1.0000 1.00 67 PHE N 67 PHE HN -21585.20 1.3900 -3.3032 4.6932 1.0000 1.00 68 ARG N 68 ARG HN -21585.20 -0.4600 -1.4744 1.0144 1.0000 1.00 69 GLU N 69 GLU HN -21585.20 -0.7400 6.6844 -7.4244 1.0000 1.00 71 TRP NE1 71 TRP HE1 -25862.88 -13.0700 6.0294 -19.0994 1.0000 1.00 72 VAL N 72 VAL HN -21585.20 -0.1600 -0.1870 0.0270 1.0000 1.00 72 VAL N 72 VAL HN -21585.20 -2.4100 -0.1870 -2.2230 1.0000 1.00 73 GLU N 73 GLU HN -21585.20 0.9000 -2.0783 2.9783 1.0000 1.00 74 ALA N 74 ALA HN -21585.20 -9.8800 -9.8725 -0.0075 1.0000 1.00 75 TYR N 75 TYR HN -21585.20 0.1900 0.5921 -0.4021 1.0000 1.00 76 ARG N 76 ARG HN -21585.20 -2.9200 -3.2944 0.3744 1.0000 1.00 76 ARG N 76 ARG HN -21585.20 -2.2200 -3.2944 1.0744 1.0000 1.00 78 GLY N 78 GLY HN -21585.20 8.0300 6.5459 1.4841 1.0000 1.00 79 ARG N 79 ARG HN -21585.20 12.8200 13.6745 -0.8545 1.0000 1.00 80 ILE N 80 ILE HN -21585.20 2.9000 4.5203 -1.6203 1.0000 1.00 81 GLN N 81 GLN HN -21585.20 1.0700 0.1440 0.9260 1.0000 1.00 81 GLN N 81 GLN HN -21585.20 0.4900 0.1440 0.3460 1.0000 1.00 82 ALA N 82 ALA HN -21585.20 1.7400 0.2415 1.4985 1.0000 1.00 83 THR N 83 THR HN -21585.20 -0.2500 -1.8059 1.5559 1.0000 1.00 84 THR N 84 THR HN -21585.20 7.6500 6.0009 1.6491 1.0000 1.00 85 ASP N 85 ASP HN -21585.20 4.3600 2.9165 1.4435 1.0000 1.00 87 PHE N 87 PHE HN -21585.20 9.9300 8.6626 1.2674 1.0000 1.00 88 LYS N 88 LYS HN -21585.20 -14.2700 -9.9836 -4.2864 1.0000 1.00 89 ALA N 89 ALA HN -21585.20 4.2400 2.8772 1.3628 1.0000 1.00 91 LEU N 91 LEU HN -21585.20 9.7000 8.2434 1.4566 1.0000 1.00 92 THR N 92 THR HN -21585.20 -9.3100 -9.5084 0.1984 1.0000 1.00 95 HIS N 95 HIS HN -21585.20 -2.8000 2.4367 -5.2367 1.0000 1.00 96 LEU N 96 LEU HN -21585.20 0.0200 -0.4774 0.4974 1.0000 1.00 97 ASN N 97 ASN HN -21585.20 1.8700 3.0027 -1.1327 1.0000 1.00 98 GLN N 98 GLN HN -21585.20 3.6500 2.3198 1.3302 1.0000 1.00 98 GLN N 98 GLN HN -21585.20 4.8000 2.3198 2.4802 1.0000 1.00 99 LEU N 99 LEU HN -21585.20 -5.6900 -6.1807 0.4907 1.0000 1.00 99 LEU N 99 LEU HN -21585.20 -8.1000 -6.1807 -1.9193 1.0000 1.00 104 VAL N 104 VAL HN -21585.20 10.5000 8.3135 2.1865 1.0000 1.00 104 VAL N 104 VAL HN -21585.20 9.7800 8.3135 1.4665 1.0000 1.00 107 ASN N 107 ASN HN -21585.20 0.5800 1.1064 -0.5264 1.0000 1.00 107 ASN N 107 ASN HN -21585.20 0.3400 1.1064 -0.7664 1.0000 1.00 108 LEU N 108 LEU HN -21585.20 3.1200 4.2439 -1.1239 1.0000 1.00 109 VAL N 109 VAL HN -21585.20 1.7300 1.2628 0.4672 1.0000 1.00 109 VAL N 109 VAL HN -21585.20 3.5600 1.2628 2.2972 1.0000 1.00 110 VAL N 110 VAL HN -21585.20 4.2200 3.8568 0.3632 1.0000 1.00 112 MET N 112 MET HN -21585.20 -4.0400 -2.8321 -1.2079 1.0000 1.00 113 VAL N 113 VAL HN -21585.20 6.3300 6.3859 -0.0559 1.0000 1.00 114 ILE N 114 ILE HN -21585.20 -3.8800 -4.1019 0.2219 1.0000 1.00 115 ASP N 115 ASP HN -21585.20 0.1800 0.7549 -0.5749 1.0000 1.00 116 ASP N 116 ASP HN -21585.20 7.5800 10.0306 -2.4506 1.0000 1.00 117 GLN N 117 GLN HN -21585.20 -3.9700 -3.5711 -0.3989 1.0000 1.00 118 LEU N 118 LEU HN -21585.20 3.3300 2.7407 0.5893 1.0000 1.00 119 PHE N 119 PHE HN -21585.20 2.9100 4.5615 -1.6515 1.0000 1.00 120 GLY N 120 GLY HN -21585.20 3.0900 2.5143 0.5757 1.0000 1.00 121 LEU N 121 LEU HN -21585.20 0.8400 2.0904 -1.2504 1.0000 1.00 121 LEU N 121 LEU HN -21585.20 2.2100 2.0904 0.1196 1.0000 1.00 122 LEU N 122 LEU HN -21585.20 2.5300 2.4284 0.1016 1.0000 1.00 123 ILE N 123 ILE HN -21585.20 5.7600 5.2857 0.4743 1.0000 1.00 124 ALA N 124 ALA HN -21585.20 3.4100 2.3967 1.0133 1.0000 1.00 125 HIS N 125 HIS HN -21585.20 -3.7700 -1.6954 -2.0746 1.0000 1.00 125 HIS N 125 HIS HN -21585.20 -3.2800 -1.6954 -1.5846 1.0000 1.00 126 GLN N 126 GLN HN -21585.20 -0.3400 -2.1081 1.7681 1.0000 1.00 126 GLN N 126 GLN HN -21585.20 -1.0600 -2.1081 1.0481 1.0000 1.00 131 ARG N 131 ARG HN -21585.20 9.8600 9.3483 0.5117 1.0000 1.00 132 GLN N 132 GLN HN -21585.20 11.0300 8.4386 2.5914 1.0000 1.00 133 TRP N 133 TRP HN -21585.20 1.7200 1.8621 -0.1421 1.0000 1.00 133 TRP N 133 TRP HN -21585.20 0.9700 1.8621 -0.8921 1.0000 1.00 134 GLN N 134 GLN HN -21585.20 1.5200 3.7063 -2.1863 1.0000 1.00 135 GLU N 135 GLU HN -21585.20 6.0300 4.9799 1.0501 1.0000 1.00 136 ILE N 136 ILE HN -21585.20 3.6200 4.3171 -0.6971 1.0000 1.00 137 GLU N 137 GLU HN -21585.20 -5.9200 -5.3249 -0.5951 1.0000 1.00 138 ILE N 138 ILE HN -21585.20 5.3200 2.8183 2.5017 1.0000 1.00 139 ASP N 139 ASP HN -21585.20 3.7900 2.0809 1.7091 1.0000 1.00 140 GLN N 140 GLN HN -21585.20 1.9000 0.9391 0.9609 1.0000 1.00 141 PHE N 141 PHE HN -21585.20 -1.2000 -2.4508 1.2508 1.0000 1.00 142 SER N 142 SER HN -21585.20 7.9700 7.1108 0.8591 1.0000 1.00 143 GLU N 143 GLU HN -21585.20 9.5400 6.3078 3.2322 1.0000 1.00 144 LEU N 144 LEU HN -21585.20 -0.6200 -0.1134 -0.5066 1.0000 1.00 145 ALA N 145 ALA HN -21585.20 1.3300 1.7850 -0.4550 1.0000 1.00 146 SER N 146 SER HN -21585.20 9.7600 8.6542 1.1058 1.0000 1.00 148 GLY N 148 GLY HN -21585.20 -2.5100 -3.5744 1.0644 1.0000 1.00 149 SER N 149 SER HN -21585.20 3.7900 4.1891 -0.3991 1.0000 1.00 150 LEU N 150 LEU HN -21585.20 12.2600 8.3767 3.8833 1.0000 1.00 151 VAL N 151 VAL HN -21585.20 -0.4900 -0.3358 -0.1542 1.0000 1.00 155 LEU N 155 LEU HN -21585.20 3.4600 2.7841 0.6759 1.0000 1.00