REMARK 118 couplings selected: Max(ResID I, ResID J) within 2 to 155. # NMRPipe/DYNAMO Dipolar Coupling Simulation. # PDB start.pdb Residues 1 to 700, 168 total. DATA N 118 DATA N_SVD 118 DATA N_PDB 1 DATA RMS 1.568 DATA Chi2 290.142 DATA Q_FACTOR 0.184 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 -4.0138e-04 8.4421e-04 1.7438e-04 -1.5798e-04 4.7732e-04 DATA S_XYZ 1.7213e-04 6.6226e-04 -8.3438e-04 DATA EULER_SOLUTIONS 2 DATA EULER_ANGLES -39.97 -9.09 86.18 DATA EULER_ANGLES 140.03 -170.91 -93.82 DATA ROTATION_MATRIX 1 0.065787 -0.757967 -0.648967 DATA ROTATION_MATRIX 2 0.985252 0.152295 -0.077997 DATA ROTATION_MATRIX 3 0.157954 -0.634265 0.756808 DATA Da -4.171916e-04 DATA Dr -1.633765e-04 DATA Aa -8.343831e-04 DATA Ar -3.267531e-04 DATA Da_HN -9.005 DATA Rhombicity 0.392 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 2.1839 -0.8039 1.0000 1.00 4 VAL N 4 VAL HN -21585.20 4.3200 5.1037 -0.7837 1.0000 1.00 5 GLN N 5 GLN HN -21585.20 -10.3600 -10.6466 0.2866 1.0000 1.00 13 GLN N 13 GLN HN -21585.20 3.1200 3.9702 -0.8502 1.0000 1.00 14 ALA N 14 ALA HN -21585.20 0.9700 1.1013 -0.1313 1.0000 1.00 16 PHE N 16 PHE HN -21585.20 10.0900 10.1357 -0.0457 1.0000 1.00 17 GLU N 17 GLU HN -21585.20 2.8600 2.7008 0.1592 1.0000 1.00 20 VAL N 20 VAL HN -21585.20 10.2600 8.8180 1.4420 1.0000 1.00 21 ALA N 21 ALA HN -21585.20 2.6100 2.3517 0.2583 1.0000 1.00 22 LYS N 22 LYS HN -21585.20 9.3500 10.1448 -0.7948 1.0000 1.00 23 GLY N 23 GLY HN -21585.20 12.1200 11.3553 0.7647 1.0000 1.00 24 ARG N 24 ARG HN -21585.20 7.4300 6.7509 0.6791 1.0000 1.00 25 GLU N 25 GLU HN -21585.20 5.6300 7.0085 -1.3785 1.0000 1.00 26 LEU N 26 LEU HN -21585.20 12.0300 11.5941 0.4359 1.0000 1.00 27 LEU N 27 LEU HN -21585.20 12.5900 12.4078 0.1822 1.0000 1.00 28 ALA N 28 ALA HN -21585.20 -6.6800 -7.3123 0.6323 1.0000 1.00 29 CYS N 29 CYS HN -21585.20 -6.5400 -7.1078 0.5678 1.0000 1.00 30 ASP N 30 ASP HN -21585.20 -3.3200 -2.1811 -1.1389 1.0000 1.00 31 ARG N 31 ARG HN -21585.20 1.7300 3.7059 -1.9759 1.0000 1.00 32 VAL N 32 VAL HN -21585.20 2.6400 1.6194 1.0206 1.0000 1.00 33 ILE N 33 ILE HN -21585.20 1.3800 0.4764 0.9036 1.0000 1.00 34 VAL N 34 VAL HN -21585.20 4.6300 2.9319 1.6981 1.0000 1.00 35 TYR N 35 TYR HN -21585.20 4.3500 3.7558 0.5942 1.0000 1.00 36 ALA N 36 ALA HN -21585.20 1.4600 3.4130 -1.9530 1.0000 1.00 37 PHE N 37 PHE HN -21585.20 -5.4900 -6.0119 0.5219 1.0000 1.00 38 ASP N 38 ASP HN -21585.20 -15.1900 -14.0636 -1.1264 1.0000 1.00 39 ASP N 39 ASP HN -21585.20 5.2600 3.1165 2.1435 1.0000 1.00 40 ASN N 40 ASN HN -21585.20 2.1400 1.5097 0.6303 1.0000 1.00 41 TYR N 41 TYR HN -21585.20 -13.8100 -13.5859 -0.2241 1.0000 1.00 42 VAL N 42 VAL HN -21585.20 -0.3900 -0.0187 -0.3713 1.0000 1.00 44 THR N 44 THR HN -21585.20 2.8900 1.4799 1.4101 1.0000 1.00 45 VAL N 45 VAL HN -21585.20 -9.6600 -11.0532 1.3932 1.0000 1.00 46 VAL N 46 VAL HN -21585.20 3.4600 6.0750 -2.6150 1.0000 1.00 47 ALA N 47 ALA HN -21585.20 -3.2300 -2.8491 -0.3809 1.0000 1.00 48 GLU N 48 GLU HN -21585.20 0.6300 1.1132 -0.4832 1.0000 1.00 49 SER N 49 SER HN -21585.20 -1.0400 0.2281 -1.2681 1.0000 1.00 50 VAL N 50 VAL HN -21585.20 0.7800 3.7873 -3.0073 1.0000 1.00 51 ALA N 51 ALA HN -21585.20 0.6800 0.7305 -0.0505 1.0000 1.00 52 GLU N 52 GLU HN -21585.20 7.6000 7.2281 0.3719 1.0000 1.00 53 GLY N 53 GLY HN -21585.20 7.4400 5.8182 1.6218 1.0000 1.00 54 TRP NE1 54 TRP HE1 -25829.93 6.5400 7.0566 -0.5166 1.0000 1.00 54 TRP N 54 TRP HN -21585.20 -14.4400 -15.0547 0.6147 1.0000 1.00 56 GLN N 56 GLN HN -21585.20 0.3300 1.4640 -1.1340 1.0000 1.00 58 ARG N 58 ARG HN -21585.20 10.9000 3.5686 7.3314 1.0000 1.00 59 ASP N 59 ASP HN -21585.20 -5.0500 -6.0630 1.0130 1.0000 1.00 60 GLN N 60 GLN HN -21585.20 7.6000 4.9265 2.6735 1.0000 1.00 61 VAL N 61 VAL HN -21585.20 -5.5100 -5.4334 -0.0766 1.0000 1.00 62 ILE N 62 ILE HN -21585.20 -16.5900 -16.3959 -0.1941 1.0000 1.00 63 GLU N 63 GLU HN -21585.20 -5.6400 -2.8195 -2.8205 1.0000 1.00 64 ASP N 64 ASP HN -21585.20 -16.1000 -14.3091 -1.7909 1.0000 1.00 66 CYS N 66 CYS HN -21585.20 2.9000 2.8119 0.0881 1.0000 1.00 67 PHE N 67 PHE HN -21585.20 1.3900 2.4679 -1.0779 1.0000 1.00 68 ARG N 68 ARG HN -21585.20 -0.4600 0.0295 -0.4895 1.0000 1.00 69 GLU N 69 GLU HN -21585.20 -0.7400 -3.5056 2.7656 1.0000 1.00 71 TRP NE1 71 TRP HE1 -25838.37 -13.0700 -13.5161 0.4461 1.0000 1.00 72 VAL N 72 VAL HN -21585.20 -2.4100 -4.4652 2.0552 1.0000 1.00 74 ALA N 74 ALA HN -21585.20 -9.8800 -11.1340 1.2540 1.0000 1.00 75 TYR N 75 TYR HN -21585.20 0.1900 -0.9739 1.1639 1.0000 1.00 76 ARG N 76 ARG HN -21585.20 -2.9200 -5.0948 2.1748 1.0000 1.00 78 GLY N 78 GLY HN -21585.20 8.0300 6.0344 1.9956 1.0000 1.00 79 ARG N 79 ARG HN -21585.20 12.8200 13.8332 -1.0132 1.0000 1.00 80 ILE N 80 ILE HN -21585.20 2.9000 2.7318 0.1682 1.0000 1.00 81 GLN N 81 GLN HN -21585.20 1.0700 1.5227 -0.4527 1.0000 1.00 82 ALA N 82 ALA HN -21585.20 1.7400 1.4288 0.3112 1.0000 1.00 83 THR N 83 THR HN -21585.20 -0.2500 -0.8027 0.5527 1.0000 1.00 84 THR N 84 THR HN -21585.20 7.6500 4.8489 2.8011 1.0000 1.00 85 ASP N 85 ASP HN -21585.20 4.3600 4.2387 0.1213 1.0000 1.00 87 PHE N 87 PHE HN -21585.20 9.9300 7.4121 2.5179 1.0000 1.00 88 LYS N 88 LYS HN -21585.20 -14.2700 -14.4983 0.2283 1.0000 1.00 89 ALA N 89 ALA HN -21585.20 4.2400 3.7153 0.5247 1.0000 1.00 91 LEU N 91 LEU HN -21585.20 9.7000 5.9288 3.7712 1.0000 1.00 92 THR N 92 THR HN -21585.20 -9.3100 -10.3122 1.0022 1.0000 1.00 95 HIS N 95 HIS HN -21585.20 -2.8000 0.7896 -3.5896 1.0000 1.00 96 LEU N 96 LEU HN -21585.20 0.0200 -2.6122 2.6322 1.0000 1.00 97 ASN N 97 ASN HN -21585.20 1.8700 2.8838 -1.0138 1.0000 1.00 98 GLN N 98 GLN HN -21585.20 3.6500 3.6405 0.0095 1.0000 1.00 99 LEU N 99 LEU HN -21585.20 -8.1000 -6.3131 -1.7869 1.0000 1.00 104 VAL N 104 VAL HN -21585.20 10.5000 9.0488 1.4512 1.0000 1.00 107 ASN N 107 ASN HN -21585.20 0.5800 5.6099 -5.0299 1.0000 1.00 108 LEU N 108 LEU HN -21585.20 3.1200 4.9276 -1.8076 1.0000 1.00 109 VAL N 109 VAL HN -21585.20 1.7300 1.8087 -0.0787 1.0000 1.00 110 VAL N 110 VAL HN -21585.20 4.2200 3.4918 0.7282 1.0000 1.00 112 MET N 112 MET HN -21585.20 -4.0400 -2.6625 -1.3775 1.0000 1.00 113 VAL N 113 VAL HN -21585.20 6.3300 6.9306 -0.6006 1.0000 1.00 114 ILE N 114 ILE HN -21585.20 -3.8800 -2.5573 -1.3227 1.0000 1.00 115 ASP N 115 ASP HN -21585.20 0.1800 -0.5448 0.7248 1.0000 1.00 116 ASP N 116 ASP HN -21585.20 7.5800 10.6026 -3.0226 1.0000 1.00 117 GLN N 117 GLN HN -21585.20 -3.9700 -3.9594 -0.0106 1.0000 1.00 118 LEU N 118 LEU HN -21585.20 3.3300 2.5604 0.7696 1.0000 1.00 119 PHE N 119 PHE HN -21585.20 2.9100 3.5017 -0.5917 1.0000 1.00 120 GLY N 120 GLY HN -21585.20 3.0900 2.6567 0.4333 1.0000 1.00 121 LEU N 121 LEU HN -21585.20 2.2100 3.4452 -1.2352 1.0000 1.00 122 LEU N 122 LEU HN -21585.20 2.5300 2.6580 -0.1280 1.0000 1.00 123 ILE N 123 ILE HN -21585.20 5.7600 5.3941 0.3659 1.0000 1.00 124 ALA N 124 ALA HN -21585.20 3.4100 3.0762 0.3338 1.0000 1.00 125 HIS N 125 HIS HN -21585.20 -3.2800 -2.2281 -1.0519 1.0000 1.00 126 GLN N 126 GLN HN -21585.20 -1.0600 -1.7456 0.6856 1.0000 1.00 131 ARG N 131 ARG HN -21585.20 9.8600 10.2183 -0.3583 1.0000 1.00 132 GLN N 132 GLN HN -21585.20 11.0300 11.3555 -0.3255 1.0000 1.00 133 TRP N 133 TRP HN -21585.20 1.7200 -0.2325 1.9525 1.0000 1.00 134 GLN N 134 GLN HN -21585.20 1.5200 1.9538 -0.4338 1.0000 1.00 135 GLU N 135 GLU HN -21585.20 6.0300 5.0096 1.0204 1.0000 1.00 136 ILE N 136 ILE HN -21585.20 3.6200 2.8800 0.7400 1.0000 1.00 137 GLU N 137 GLU HN -21585.20 -5.9200 -6.7416 0.8216 1.0000 1.00 138 ILE N 138 ILE HN -21585.20 5.3200 3.2811 2.0389 1.0000 1.00 139 ASP N 139 ASP HN -21585.20 3.7900 6.0801 -2.2901 1.0000 1.00 140 GLN N 140 GLN HN -21585.20 1.9000 1.1129 0.7871 1.0000 1.00 141 PHE N 141 PHE HN -21585.20 -1.2000 -1.3689 0.1689 1.0000 1.00 142 SER N 142 SER HN -21585.20 7.9700 7.4680 0.5020 1.0000 1.00 143 GLU N 143 GLU HN -21585.20 9.5400 7.2356 2.3044 1.0000 1.00 144 LEU N 144 LEU HN -21585.20 -0.6200 -0.8828 0.2628 1.0000 1.00 145 ALA N 145 ALA HN -21585.20 1.3300 0.1490 1.1810 1.0000 1.00 146 SER N 146 SER HN -21585.20 9.7600 9.7946 -0.0346 1.0000 1.00 148 GLY N 148 GLY HN -21585.20 -2.5100 -3.7334 1.2234 1.0000 1.00 149 SER N 149 SER HN -21585.20 3.7900 4.7635 -0.9735 1.0000 1.00 150 LEU N 150 LEU HN -21585.20 12.2600 10.1079 2.1521 1.0000 1.00 151 VAL N 151 VAL HN -21585.20 -0.4900 -0.7864 0.2964 1.0000 1.00 155 LEU N 155 LEU HN -21585.20 3.4600 2.9920 0.4680 1.0000 1.00