REMARK 118 couplings selected: Max(ResID I, ResID J) within 2 to 155. # NMRPipe/DYNAMO Dipolar Coupling Simulation. # PDB lowest_163.pdb Residues 1 to 700, 168 total. DATA N 118 DATA N_SVD 118 DATA N_PDB 1 DATA RMS 1.868 DATA Chi2 411.799 DATA Q_FACTOR 0.218 DATA CORR_R 0.960 # 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 2.9908e-04 3.2681e-04 -5.6104e-04 -4.2177e-04 -8.2172e-05 DATA S_XYZ 1.3710e-04 6.9243e-04 -8.2954e-04 DATA EULER_SOLUTIONS 2 DATA EULER_ANGLES 68.43 -38.75 -119.60 DATA EULER_ANGLES -111.57 -141.25 60.40 DATA ROTATION_MATRIX 1 -0.385202 0.607101 -0.695017 DATA ROTATION_MATRIX 2 -0.678166 0.324552 0.659361 DATA ROTATION_MATRIX 3 0.625868 0.725324 0.286697 DATA Da -4.147681e-04 DATA Dr -1.851097e-04 DATA Aa -8.295362e-04 DATA Ar -3.702193e-04 DATA Da_HN -8.953 DATA Rhombicity 0.446 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 2.1524 -0.7724 1.0000 1.00 4 VAL N 4 VAL HN -21585.20 4.3200 5.6975 -1.3775 1.0000 1.00 5 GLN N 5 GLN HN -21585.20 -10.3600 -10.5156 0.1556 1.0000 1.00 13 GLN N 13 GLN HN -21585.20 3.1200 4.5827 -1.4627 1.0000 1.00 14 ALA N 14 ALA HN -21585.20 0.9700 0.3754 0.5946 1.0000 1.00 16 PHE N 16 PHE HN -21585.20 10.0900 10.5031 -0.4131 1.0000 1.00 17 GLU N 17 GLU HN -21585.20 2.8600 2.1108 0.7492 1.0000 1.00 20 VAL N 20 VAL HN -21585.20 10.2600 8.6173 1.6427 1.0000 1.00 21 ALA N 21 ALA HN -21585.20 2.6100 2.9360 -0.3260 1.0000 1.00 22 LYS N 22 LYS HN -21585.20 9.3500 10.2279 -0.8779 1.0000 1.00 23 GLY N 23 GLY HN -21585.20 12.1200 12.6563 -0.5363 1.0000 1.00 24 ARG N 24 ARG HN -21585.20 7.4300 7.2058 0.2242 1.0000 1.00 25 GLU N 25 GLU HN -21585.20 5.6300 6.8348 -1.2048 1.0000 1.00 26 LEU N 26 LEU HN -21585.20 12.0300 11.6500 0.3800 1.0000 1.00 27 LEU N 27 LEU HN -21585.20 12.5900 12.4055 0.1845 1.0000 1.00 28 ALA N 28 ALA HN -21585.20 -6.6800 -7.6525 0.9725 1.0000 1.00 29 CYS N 29 CYS HN -21585.20 -6.5400 -8.7350 2.1950 1.0000 1.00 30 ASP N 30 ASP HN -21585.20 -3.3200 -4.2723 0.9523 1.0000 1.00 31 ARG N 31 ARG HN -21585.20 1.7300 3.3116 -1.5816 1.0000 1.00 32 VAL N 32 VAL HN -21585.20 2.6400 2.0678 0.5722 1.0000 1.00 33 ILE N 33 ILE HN -21585.20 1.3800 1.2820 0.0980 1.0000 1.00 34 VAL N 34 VAL HN -21585.20 4.6300 2.7910 1.8390 1.0000 1.00 35 TYR N 35 TYR HN -21585.20 4.3500 2.8484 1.5016 1.0000 1.00 36 ALA N 36 ALA HN -21585.20 1.4600 3.6283 -2.1683 1.0000 1.00 37 PHE N 37 PHE HN -21585.20 -5.4900 -5.6637 0.1737 1.0000 1.00 38 ASP N 38 ASP HN -21585.20 -15.1900 -15.0549 -0.1351 1.0000 1.00 39 ASP N 39 ASP HN -21585.20 5.2600 2.7915 2.4685 1.0000 1.00 40 ASN N 40 ASN HN -21585.20 2.1400 1.3882 0.7518 1.0000 1.00 41 TYR N 41 TYR HN -21585.20 -13.8100 -14.1363 0.3263 1.0000 1.00 42 VAL N 42 VAL HN -21585.20 -0.3900 -0.8225 0.4325 1.0000 1.00 44 THR N 44 THR HN -21585.20 2.8900 0.7751 2.1149 1.0000 1.00 45 VAL N 45 VAL HN -21585.20 -9.6600 -10.0811 0.4211 1.0000 1.00 46 VAL N 46 VAL HN -21585.20 3.4600 2.6926 0.7674 1.0000 1.00 47 ALA N 47 ALA HN -21585.20 -3.2300 -3.6182 0.3882 1.0000 1.00 48 GLU N 48 GLU HN -21585.20 0.6300 -0.0427 0.6727 1.0000 1.00 49 SER N 49 SER HN -21585.20 -1.0400 -0.4482 -0.5918 1.0000 1.00 50 VAL N 50 VAL HN -21585.20 0.7800 3.2722 -2.4922 1.0000 1.00 51 ALA N 51 ALA HN -21585.20 0.6800 0.6768 0.0032 1.0000 1.00 52 GLU N 52 GLU HN -21585.20 7.6000 5.7123 1.8877 1.0000 1.00 53 GLY N 53 GLY HN -21585.20 7.4400 6.7104 0.7296 1.0000 1.00 54 TRP NE1 54 TRP HE1 -25860.25 6.5400 7.3240 -0.7840 1.0000 1.00 54 TRP N 54 TRP HN -21585.20 -14.4400 -14.7868 0.3468 1.0000 1.00 56 GLN N 56 GLN HN -21585.20 0.3300 1.2394 -0.9094 1.0000 1.00 58 ARG N 58 ARG HN -21585.20 12.3600 2.6349 9.7251 1.0000 1.00 59 ASP N 59 ASP HN -21585.20 -5.0500 -6.5381 1.4881 1.0000 1.00 60 GLN N 60 GLN HN -21585.20 7.6000 5.8081 1.7919 1.0000 1.00 61 VAL N 61 VAL HN -21585.20 -5.5100 -5.7659 0.2559 1.0000 1.00 62 ILE N 62 ILE HN -21585.20 -16.5900 -16.0670 -0.5230 1.0000 1.00 63 GLU N 63 GLU HN -21585.20 -5.6400 -0.4441 -5.1959 1.0000 1.00 64 ASP N 64 ASP HN -21585.20 -16.1000 -14.3647 -1.7353 1.0000 1.00 66 CYS N 66 CYS HN -21585.20 2.9000 2.2347 0.6653 1.0000 1.00 67 PHE N 67 PHE HN -21585.20 1.3900 0.7548 0.6352 1.0000 1.00 68 ARG N 68 ARG HN -21585.20 -0.4600 -3.0529 2.5929 1.0000 1.00 69 GLU N 69 GLU HN -21585.20 -0.7400 -4.9252 4.1852 1.0000 1.00 71 TRP NE1 71 TRP HE1 -25885.01 -13.0700 -8.5123 -4.5577 1.0000 1.00 72 VAL N 72 VAL HN -21585.20 -2.4100 -0.9457 -1.4643 1.0000 1.00 74 ALA N 74 ALA HN -21585.20 -9.8800 -10.6648 0.7848 1.0000 1.00 75 TYR N 75 TYR HN -21585.20 0.1900 -1.6177 1.8077 1.0000 1.00 76 ARG N 76 ARG HN -21585.20 -2.9200 -5.9281 3.0081 1.0000 1.00 78 GLY N 78 GLY HN -21585.20 8.0300 5.2414 2.7886 1.0000 1.00 79 ARG N 79 ARG HN -21585.20 12.8200 12.6412 0.1788 1.0000 1.00 80 ILE N 80 ILE HN -21585.20 2.9000 4.2308 -1.3308 1.0000 1.00 81 GLN N 81 GLN HN -21585.20 1.0700 0.6976 0.3724 1.0000 1.00 82 ALA N 82 ALA HN -21585.20 1.7400 1.0945 0.6455 1.0000 1.00 83 THR N 83 THR HN -21585.20 -0.2500 -0.6635 0.4135 1.0000 1.00 84 THR N 84 THR HN -21585.20 7.6500 4.3976 3.2524 1.0000 1.00 85 ASP N 85 ASP HN -21585.20 4.3600 3.3411 1.0189 1.0000 1.00 87 PHE N 87 PHE HN -21585.20 9.9300 5.7506 4.1794 1.0000 1.00 88 LYS N 88 LYS HN -21585.20 -14.2700 -13.3795 -0.8905 1.0000 1.00 89 ALA N 89 ALA HN -21585.20 4.2400 4.2746 -0.0346 1.0000 1.00 91 LEU N 91 LEU HN -21585.20 9.7000 8.0500 1.6500 1.0000 1.00 92 THR N 92 THR HN -21585.20 -9.3100 -10.1176 0.8076 1.0000 1.00 95 HIS N 95 HIS HN -21585.20 -2.8000 2.4325 -5.2325 1.0000 1.00 96 LEU N 96 LEU HN -21585.20 0.0200 -3.4359 3.4559 1.0000 1.00 97 ASN N 97 ASN HN -21585.20 1.8700 2.5587 -0.6887 1.0000 1.00 98 GLN N 98 GLN HN -21585.20 3.6500 2.3995 1.2505 1.0000 1.00 99 LEU N 99 LEU HN -21585.20 -8.1000 -6.1008 -1.9992 1.0000 1.00 104 VAL N 104 VAL HN -21585.20 10.5000 9.5124 0.9876 1.0000 1.00 107 ASN N 107 ASN HN -21585.20 0.5800 3.7589 -3.1789 1.0000 1.00 108 LEU N 108 LEU HN -21585.20 3.1200 5.4823 -2.3623 1.0000 1.00 109 VAL N 109 VAL HN -21585.20 1.7300 1.9351 -0.2051 1.0000 1.00 110 VAL N 110 VAL HN -21585.20 4.2200 3.4745 0.7455 1.0000 1.00 112 MET N 112 MET HN -21585.20 -4.0400 -2.0399 -2.0001 1.0000 1.00 113 VAL N 113 VAL HN -21585.20 6.3300 5.5786 0.7514 1.0000 1.00 114 ILE N 114 ILE HN -21585.20 -3.8800 -3.4386 -0.4414 1.0000 1.00 115 ASP N 115 ASP HN -21585.20 0.1800 -0.7637 0.9437 1.0000 1.00 116 ASP N 116 ASP HN -21585.20 7.5800 10.1577 -2.5777 1.0000 1.00 117 GLN N 117 GLN HN -21585.20 -3.9700 -4.4884 0.5184 1.0000 1.00 118 LEU N 118 LEU HN -21585.20 3.3300 -0.2306 3.5606 1.0000 1.00 119 PHE N 119 PHE HN -21585.20 2.9100 4.8201 -1.9101 1.0000 1.00 120 GLY N 120 GLY HN -21585.20 3.0900 4.1939 -1.1039 1.0000 1.00 121 LEU N 121 LEU HN -21585.20 2.2100 3.0164 -0.8064 1.0000 1.00 122 LEU N 122 LEU HN -21585.20 2.5300 2.9472 -0.4172 1.0000 1.00 123 ILE N 123 ILE HN -21585.20 5.7600 5.2775 0.4825 1.0000 1.00 124 ALA N 124 ALA HN -21585.20 3.4100 2.0025 1.4075 1.0000 1.00 125 HIS N 125 HIS HN -21585.20 -3.2800 -1.7962 -1.4838 1.0000 1.00 126 GLN N 126 GLN HN -21585.20 -1.0600 -2.1563 1.0963 1.0000 1.00 131 ARG N 131 ARG HN -21585.20 9.8600 9.8244 0.0356 1.0000 1.00 132 GLN N 132 GLN HN -21585.20 11.0300 10.6168 0.4132 1.0000 1.00 133 TRP N 133 TRP HN -21585.20 1.7200 -0.2533 1.9733 1.0000 1.00 134 GLN N 134 GLN HN -21585.20 1.5200 0.3575 1.1625 1.0000 1.00 135 GLU N 135 GLU HN -21585.20 6.0300 5.4344 0.5956 1.0000 1.00 136 ILE N 136 ILE HN -21585.20 3.6200 3.4670 0.1530 1.0000 1.00 137 GLU N 137 GLU HN -21585.20 -5.9200 -6.5116 0.5916 1.0000 1.00 138 ILE N 138 ILE HN -21585.20 5.3200 3.8494 1.4706 1.0000 1.00 139 ASP N 139 ASP HN -21585.20 3.7900 5.3597 -1.5697 1.0000 1.00 140 GLN N 140 GLN HN -21585.20 1.9000 1.1423 0.7577 1.0000 1.00 141 PHE N 141 PHE HN -21585.20 -1.2000 -1.9527 0.7527 1.0000 1.00 142 SER N 142 SER HN -21585.20 7.9700 7.9640 0.0060 1.0000 1.00 143 GLU N 143 GLU HN -21585.20 9.5400 8.4715 1.0685 1.0000 1.00 144 LEU N 144 LEU HN -21585.20 -0.6200 -1.0311 0.4111 1.0000 1.00 145 ALA N 145 ALA HN -21585.20 1.3300 2.4480 -1.1180 1.0000 1.00 146 SER N 146 SER HN -21585.20 9.7600 9.2964 0.4636 1.0000 1.00 148 GLY N 148 GLY HN -21585.20 -2.5100 -4.6773 2.1673 1.0000 1.00 149 SER N 149 SER HN -21585.20 3.7900 5.2136 -1.4236 1.0000 1.00 150 LEU N 150 LEU HN -21585.20 12.2600 11.8440 0.4160 1.0000 1.00 151 VAL N 151 VAL HN -21585.20 -0.4900 -0.4591 -0.0309 1.0000 1.00 155 LEU N 155 LEU HN -21585.20 3.4600 3.3695 0.0905 1.0000 1.00