REMARK 107 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 107 DATA N_SVD 107 DATA N_PDB 1 DATA RMS 1.254 DATA Chi2 168.321 DATA Q_FACTOR 0.148 DATA CORR_R 0.980 # 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 3.0817e-04 -3.0117e-04 -2.2046e-04 -4.8691e-04 -4.4680e-04 DATA S_XYZ 8.5539e-05 7.1468e-04 -8.0022e-04 DATA EULER_SOLUTIONS 2 DATA EULER_ANGLES 43.52 -45.53 26.38 DATA EULER_ANGLES -136.48 -134.47 -153.62 DATA ROTATION_MATRIX 1 0.627539 -0.762449 -0.157694 DATA ROTATION_MATRIX 2 0.311225 0.431302 -0.846828 DATA ROTATION_MATRIX 3 0.713677 0.482339 0.507951 DATA Da -4.001108e-04 DATA Dr -2.097144e-04 DATA Aa -8.002216e-04 DATA Ar -4.194288e-04 DATA Da_HN -8.636 DATA Rhombicity 0.524 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 1.4493 -0.0693 1.0000 1.00 4 VAL N 4 VAL HN -21585.20 4.3200 4.0831 0.2369 1.0000 1.00 5 GLN N 5 GLN HN -21585.20 -10.3600 -9.8750 -0.4850 1.0000 1.00 13 GLN N 13 GLN HN -21585.20 3.1200 4.3058 -1.1858 1.0000 1.00 14 ALA N 14 ALA HN -21585.20 0.9700 0.9755 -0.0055 1.0000 1.00 16 PHE N 16 PHE HN -21585.20 10.0900 10.6757 -0.5857 1.0000 1.00 17 GLU N 17 GLU HN -21585.20 2.8600 3.1624 -0.3024 1.0000 1.00 20 VAL N 20 VAL HN -21585.20 10.2600 9.4556 0.8044 1.0000 1.00 21 ALA N 21 ALA HN -21585.20 2.6100 2.8231 -0.2131 1.0000 1.00 22 LYS N 22 LYS HN -21585.20 9.4800 9.3412 0.1388 1.0000 1.00 23 GLY N 23 GLY HN -21585.20 11.8100 12.2060 -0.3960 1.0000 1.00 24 ARG N 24 ARG HN -21585.20 7.4300 7.7632 -0.3332 1.0000 1.00 25 GLU N 25 GLU HN -21585.20 5.6300 5.0153 0.6147 1.0000 1.00 26 LEU N 26 LEU HN -21585.20 12.0300 11.9217 0.1083 1.0000 1.00 27 LEU N 27 LEU HN -21585.20 12.5900 14.4067 -1.8167 1.0000 1.00 28 ALA N 28 ALA HN -21585.20 -6.6800 -6.7448 0.0648 1.0000 1.00 29 CYS N 29 CYS HN -21585.20 -4.7200 -7.1035 2.3835 1.0000 1.00 31 ARG N 31 ARG HN -21585.20 1.1700 2.3046 -1.1346 1.0000 1.00 32 VAL N 32 VAL HN -21585.20 2.6400 2.6457 -0.0057 1.0000 1.00 33 ILE N 33 ILE HN -21585.20 1.3800 1.3792 0.0008 1.0000 1.00 34 VAL N 34 VAL HN -21585.20 4.6300 2.6816 1.9484 1.0000 1.00 35 TYR N 35 TYR HN -21585.20 4.3500 4.8071 -0.4571 1.0000 1.00 36 ALA N 36 ALA HN -21585.20 0.7800 0.9741 -0.1941 1.0000 1.00 37 PHE N 37 PHE HN -21585.20 -5.4900 -5.9434 0.4534 1.0000 1.00 38 ASP N 38 ASP HN -21585.20 -15.1900 -14.7767 -0.4133 1.0000 1.00 39 ASP N 39 ASP HN -21585.20 5.2600 3.9430 1.3170 1.0000 1.00 40 ASN N 40 ASN HN -21585.20 2.1400 1.8509 0.2891 1.0000 1.00 41 TYR N 41 TYR HN -21585.20 -13.7200 -16.3830 2.6630 1.0000 1.00 42 VAL N 42 VAL HN -21585.20 -1.3700 -0.6040 -0.7660 1.0000 1.00 44 THR N 44 THR HN -21585.20 2.8900 2.9540 -0.0640 1.0000 1.00 45 VAL N 45 VAL HN -21585.20 -9.6600 -8.9910 -0.6690 1.0000 1.00 46 VAL N 46 VAL HN -21585.20 3.4600 5.2733 -1.8133 1.0000 1.00 47 ALA N 47 ALA HN -21585.20 -4.2400 -2.4693 -1.7707 1.0000 1.00 48 GLU N 48 GLU HN -21585.20 -0.8100 1.8399 -2.6499 1.0000 1.00 49 SER N 49 SER HN -21585.20 -1.0400 0.2570 -1.2970 1.0000 1.00 50 VAL N 50 VAL HN -21585.20 0.7800 2.3779 -1.5979 1.0000 1.00 51 ALA N 51 ALA HN -21585.20 0.6800 0.7462 -0.0662 1.0000 1.00 52 GLU N 52 GLU HN -21585.20 7.6000 6.9385 0.6615 1.0000 1.00 54 TRP N 54 TRP HN -21585.20 -14.4400 -11.9985 -2.4415 1.0000 1.00 56 GLN N 56 GLN HN -21585.20 0.3300 1.3007 -0.9707 1.0000 1.00 59 ASP N 59 ASP HN -21585.20 -5.0500 -5.0316 -0.0184 1.0000 1.00 60 GLN N 60 GLN HN -21585.20 7.6000 5.7529 1.8471 1.0000 1.00 61 VAL N 61 VAL HN -21585.20 -5.5100 -5.4714 -0.0386 1.0000 1.00 62 ILE N 62 ILE HN -21585.20 -16.5900 -16.2556 -0.3344 1.0000 1.00 63 GLU N 63 GLU HN -21585.20 -5.6400 -3.0214 -2.6186 1.0000 1.00 64 ASP N 64 ASP HN -21585.20 -16.1000 -13.0963 -3.0037 1.0000 1.00 66 CYS N 66 CYS HN -21585.20 2.9000 1.8029 1.0971 1.0000 1.00 68 ARG N 68 ARG HN -21585.20 -0.4600 -1.2380 0.7780 1.0000 1.00 72 VAL N 72 VAL HN -21585.20 -0.1600 -0.1509 -0.0091 1.0000 1.00 73 GLU N 73 GLU HN -21585.20 0.9000 -1.8263 2.7263 1.0000 1.00 74 ALA N 74 ALA HN -21585.20 -9.8800 -11.0237 1.1437 1.0000 1.00 75 TYR N 75 TYR HN -21585.20 0.1900 0.6093 -0.4193 1.0000 1.00 76 ARG N 76 ARG HN -21585.20 -2.9200 -3.3363 0.4163 1.0000 1.00 78 GLY N 78 GLY HN -21585.20 8.0300 7.1456 0.8844 1.0000 1.00 79 ARG N 79 ARG HN -21585.20 12.8200 15.2860 -2.4660 1.0000 1.00 80 ILE N 80 ILE HN -21585.20 2.9000 4.5233 -1.6233 1.0000 1.00 81 GLN N 81 GLN HN -21585.20 0.4900 0.3174 0.1726 1.0000 1.00 82 ALA N 82 ALA HN -21585.20 1.7400 0.3302 1.4098 1.0000 1.00 83 THR N 83 THR HN -21585.20 -0.2500 -1.5690 1.3190 1.0000 1.00 84 THR N 84 THR HN -21585.20 7.6500 6.4445 1.2055 1.0000 1.00 85 ASP N 85 ASP HN -21585.20 5.2600 2.7492 2.5108 1.0000 1.00 87 PHE N 87 PHE HN -21585.20 9.9300 9.7460 0.1840 1.0000 1.00 89 ALA N 89 ALA HN -21585.20 4.2400 2.9602 1.2798 1.0000 1.00 91 LEU N 91 LEU HN -21585.20 9.7000 9.0894 0.6106 1.0000 1.00 92 THR N 92 THR HN -21585.20 -9.3100 -10.5991 1.2891 1.0000 1.00 96 LEU N 96 LEU HN -21585.20 0.0200 -0.3341 0.3541 1.0000 1.00 97 ASN N 97 ASN HN -21585.20 1.8700 3.2390 -1.3690 1.0000 1.00 98 GLN N 98 GLN HN -21585.20 3.6500 2.2869 1.3631 1.0000 1.00 99 LEU N 99 LEU HN -21585.20 -4.6800 -6.1039 1.4239 1.0000 1.00 104 VAL N 104 VAL HN -21585.20 9.7800 9.4494 0.3306 1.0000 1.00 107 ASN N 107 ASN HN -21585.20 0.5800 1.6263 -1.0463 1.0000 1.00 108 LEU N 108 LEU HN -21585.20 3.1200 4.2849 -1.1649 1.0000 1.00 109 VAL N 109 VAL HN -21585.20 1.7300 1.6474 0.0826 1.0000 1.00 110 VAL N 110 VAL HN -21585.20 4.2200 3.7281 0.4919 1.0000 1.00 112 MET N 112 MET HN -21585.20 -4.0400 -3.2036 -0.8364 1.0000 1.00 113 VAL N 113 VAL HN -21585.20 6.3300 7.2288 -0.8988 1.0000 1.00 114 ILE N 114 ILE HN -21585.20 -3.8800 -4.8155 0.9355 1.0000 1.00 115 ASP N 115 ASP HN -21585.20 0.1800 1.4056 -1.2256 1.0000 1.00 117 GLN N 117 GLN HN -21585.20 -3.9700 -3.2690 -0.7010 1.0000 1.00 118 LEU N 118 LEU HN -21585.20 5.1800 3.3457 1.8343 1.0000 1.00 119 PHE N 119 PHE HN -21585.20 2.9100 4.9616 -2.0516 1.0000 1.00 120 GLY N 120 GLY HN -21585.20 3.0900 2.2193 0.8707 1.0000 1.00 121 LEU N 121 LEU HN -21585.20 2.2100 1.6177 0.5923 1.0000 1.00 122 LEU N 122 LEU HN -21585.20 2.5300 2.0207 0.5093 1.0000 1.00 123 ILE N 123 ILE HN -21585.20 5.7600 5.6049 0.1551 1.0000 1.00 124 ALA N 124 ALA HN -21585.20 3.8600 2.2771 1.5829 1.0000 1.00 125 HIS N 125 HIS HN -21585.20 -3.2800 -1.5562 -1.7238 1.0000 1.00 126 GLN N 126 GLN HN -21585.20 -1.0600 -1.9704 0.9104 1.0000 1.00 131 ARG N 131 ARG HN -21585.20 9.8600 10.1597 -0.2997 1.0000 1.00 132 GLN N 132 GLN HN -21585.20 11.0300 9.1659 1.8641 1.0000 1.00 133 TRP N 133 TRP HN -21585.20 1.9200 2.4470 -0.5270 1.0000 1.00 134 GLN N 134 GLN HN -21585.20 1.5200 3.4098 -1.8898 1.0000 1.00 135 GLU N 135 GLU HN -21585.20 6.9900 5.8166 1.1734 1.0000 1.00 137 GLU N 137 GLU HN -21585.20 -5.9200 -5.3382 -0.5818 1.0000 1.00 138 ILE N 138 ILE HN -21585.20 5.3200 3.4941 1.8259 1.0000 1.00 140 GLN N 140 GLN HN -21585.20 1.9000 1.2792 0.6208 1.0000 1.00 141 PHE N 141 PHE HN -21585.20 -1.2000 -2.1865 0.9865 1.0000 1.00 142 SER N 142 SER HN -21585.20 7.9700 8.1244 -0.1544 1.0000 1.00 143 GLU N 143 GLU HN -21585.20 9.5400 7.1571 2.3829 1.0000 1.00 144 LEU N 144 LEU HN -21585.20 -0.6200 0.2056 -0.8256 1.0000 1.00 145 ALA N 145 ALA HN -21585.20 1.3300 2.3671 -1.0371 1.0000 1.00 146 SER N 146 SER HN -21585.20 9.7600 9.7630 -0.0030 1.0000 1.00 148 GLY N 148 GLY HN -21585.20 -2.5100 -3.5653 1.0553 1.0000 1.00 149 SER N 149 SER HN -21585.20 3.7900 4.9745 -1.1845 1.0000 1.00 150 LEU N 150 LEU HN -21585.20 12.2600 9.4715 2.7885 1.0000 1.00 151 VAL N 151 VAL HN -21585.20 -0.4900 -0.0449 -0.4451 1.0000 1.00 155 LEU N 155 LEU HN -21585.20 3.4600 3.3534 0.1066 1.0000 1.00