REMARK 206 couplings selected: Max(ResID I, ResID J) within 2 to 163. # NMRPipe/DYNAMO Dipolar Coupling Simulation. # PDB xray_h.pdb Residues 3 to 999, 169 total. DATA N 205 DATA N_SVD 205 DATA N_PDB 1 DATA RMS 3.024 DATA Chi2 1877.912 DATA Q_FACTOR 0.420 DATA CORR_R 0.905 # 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 -3.8930e-06 7.5758e-04 2.8451e-04 -9.9800e-05 -4.2697e-04 DATA S_XYZ 9.9654e-05 5.8990e-04 -6.8956e-04 DATA EULER_SOLUTIONS 2 DATA EULER_ANGLES 59.37 10.27 -126.57 DATA EULER_ANGLES -120.63 169.73 53.43 DATA ROTATION_MATRIX 1 -0.586222 0.317754 -0.745236 DATA ROTATION_MATRIX 2 -0.790280 -0.426766 0.439690 DATA ROTATION_MATRIX 3 -0.178328 0.846701 0.501294 DATA Da -3.447779e-04 DATA Dr -1.634162e-04 DATA Aa -6.895559e-04 DATA Ar -3.268325e-04 DATA Da_HN -7.442 DATA Rhombicity 0.474 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 9999.0000 9999.0000 1.0000 1.00 4 VAL N 4 VAL HN -21585.20 4.3200 -11.8772 16.1972 1.0000 1.00 5 GLN N 5 GLN HN -21585.20 -10.3600 -4.7983 -5.5617 1.0000 1.00 13 GLN N 13 GLN HN -21585.20 3.1200 6.0287 -2.9087 1.0000 1.00 14 ALA N 14 ALA HN -21585.20 0.9700 2.6230 -1.6530 1.0000 1.00 16 PHE N 16 PHE HN -21585.20 10.0900 9.1846 0.9054 1.0000 1.00 17 GLU N 17 GLU HN -21585.20 2.8600 3.3842 -0.5242 1.0000 1.00 20 VAL N 20 VAL HN -21585.20 10.2600 7.8255 2.4345 1.0000 1.00 21 ALA N 21 ALA HN -21585.20 2.6100 1.6463 0.9637 1.0000 1.00 22 LYS N 22 LYS HN -21585.20 9.3500 4.5928 4.7572 1.0000 1.00 23 GLY N 23 GLY HN -21585.20 12.1200 10.7738 1.3462 1.0000 1.00 24 ARG N 24 ARG HN -21585.20 7.4300 5.9786 1.4514 1.0000 1.00 25 GLU N 25 GLU HN -21585.20 5.6300 4.5231 1.1069 1.0000 1.00 26 LEU N 26 LEU HN -21585.20 12.0300 9.9607 2.0693 1.0000 1.00 27 LEU N 27 LEU HN -21585.20 12.5900 10.4625 2.1275 1.0000 1.00 28 ALA N 28 ALA HN -21585.20 -6.6800 -8.6696 1.9896 1.0000 1.00 29 CYS N 29 CYS HN -21585.20 -6.5400 -6.7464 0.2064 1.0000 1.00 30 ASP N 30 ASP HN -21585.20 -3.3200 -1.5109 -1.8091 1.0000 1.00 31 ARG N 31 ARG HN -21585.20 1.7300 4.7168 -2.9868 1.0000 1.00 32 VAL N 32 VAL HN -21585.20 2.6400 0.9754 1.6646 1.0000 1.00 33 ILE N 33 ILE HN -21585.20 1.3800 0.6322 0.7478 1.0000 1.00 34 VAL N 34 VAL HN -21585.20 4.6300 2.6303 1.9997 1.0000 1.00 35 TYR N 35 TYR HN -21585.20 4.3500 4.5848 -0.2348 1.0000 1.00 36 ALA N 36 ALA HN -21585.20 1.4600 1.4216 0.0384 1.0000 1.00 37 PHE N 37 PHE HN -21585.20 -5.4900 -4.3630 -1.1270 1.0000 1.00 38 ASP N 38 ASP HN -21585.20 -15.1900 -14.5477 -0.6423 1.0000 1.00 39 ASP N 39 ASP HN -21585.20 5.2600 0.7024 4.5576 1.0000 1.00 40 ASN N 40 ASN HN -21585.20 2.1400 -0.6027 2.7427 1.0000 1.00 41 TYR N 41 TYR HN -21585.20 -13.8100 -12.0144 -1.7956 1.0000 1.00 42 VAL N 42 VAL HN -21585.20 -0.3900 4.9013 -5.2913 1.0000 1.00 44 THR N 44 THR HN -21585.20 2.8900 -7.7528 10.6428 1.0000 1.00 45 VAL N 45 VAL HN -21585.20 -9.6600 -10.8579 1.1979 1.0000 1.00 46 VAL N 46 VAL HN -21585.20 3.4600 3.3495 0.1105 1.0000 1.00 47 ALA N 47 ALA HN -21585.20 -3.2300 -4.5133 1.2833 1.0000 1.00 48 GLU N 48 GLU HN -21585.20 0.6300 -2.9854 3.6154 1.0000 1.00 49 SER N 49 SER HN -21585.20 -1.0400 1.5872 -2.6272 1.0000 1.00 50 VAL N 50 VAL HN -21585.20 0.7800 -1.9631 2.7431 1.0000 1.00 51 ALA N 51 ALA HN -21585.20 0.6800 0.2512 0.4288 1.0000 1.00 52 GLU N 52 GLU HN -21585.20 7.6000 2.1253 5.4747 1.0000 1.00 53 GLY N 53 GLY HN -21585.20 7.4400 6.8893 0.5507 1.0000 1.00 54 TRP NE1 54 TRP HE1 -23645.17 6.5400 7.7256 -1.1856 1.0000 1.00 54 TRP N 54 TRP HN -21585.20 -14.4400 -14.0407 -0.3993 1.0000 1.00 56 GLN N 56 GLN HN -21585.20 0.3300 1.3609 -1.0309 1.0000 1.00 58 ARG N 58 ARG HN -21585.20 10.9000 8.1816 2.7184 1.0000 1.00 59 ASP N 59 ASP HN -21585.20 -5.0500 -5.7583 0.7083 1.0000 1.00 60 GLN N 60 GLN HN -21585.20 7.6000 3.7463 3.8537 1.0000 1.00 61 VAL N 61 VAL HN -21585.20 -5.5100 -2.7283 -2.7817 1.0000 1.00 62 ILE N 62 ILE HN -21585.20 -16.5900 -12.3318 -4.2582 1.0000 1.00 63 GLU N 63 GLU HN -21585.20 -5.6400 -7.6049 1.9649 1.0000 1.00 64 ASP N 64 ASP HN -21585.20 -16.1000 -14.7430 -1.3570 1.0000 1.00 66 CYS N 66 CYS HN -21585.20 2.9000 -0.0223 2.9223 1.0000 1.00 67 PHE N 67 PHE HN -21585.20 1.3900 0.9334 0.4566 1.0000 1.00 68 ARG N 68 ARG HN -21585.20 -0.4600 -0.4542 -0.0058 1.0000 1.00 69 GLU N 69 GLU HN -21585.20 -0.7400 3.0283 -3.7683 1.0000 1.00 71 TRP NE1 71 TRP HE1 -23626.61 -13.0700 -13.4494 0.3794 1.0000 1.00 72 VAL N 72 VAL HN -21585.20 -2.4100 -2.3959 -0.0141 1.0000 1.00 74 ALA N 74 ALA HN -21585.20 -9.8800 -7.9024 -1.9776 1.0000 1.00 75 TYR N 75 TYR HN -21585.20 0.1900 -2.4156 2.6056 1.0000 1.00 76 ARG N 76 ARG HN -21585.20 -2.9200 -4.8058 1.8858 1.0000 1.00 78 GLY N 78 GLY HN -21585.20 8.0300 5.3938 2.6362 1.0000 1.00 79 ARG N 79 ARG HN -21585.20 12.8200 11.8625 0.9575 1.0000 1.00 80 ILE N 80 ILE HN -21585.20 2.9000 5.4284 -2.5284 1.0000 1.00 81 GLN N 81 GLN HN -21585.20 1.0700 0.4570 0.6130 1.0000 1.00 82 ALA N 82 ALA HN -21585.20 1.7400 2.1285 -0.3885 1.0000 1.00 83 THR N 83 THR HN -21585.20 -0.2500 -0.2295 -0.0205 1.0000 1.00 84 THR N 84 THR HN -21585.20 7.6500 1.9860 5.6640 1.0000 1.00 85 ASP N 85 ASP HN -21585.20 4.3600 2.6756 1.6844 1.0000 1.00 87 PHE N 87 PHE HN -21585.20 9.9300 6.9180 3.0120 1.0000 1.00 88 LYS N 88 LYS HN -21585.20 -14.2700 -13.6323 -0.6377 1.0000 1.00 89 ALA N 89 ALA HN -21585.20 4.2400 3.9574 0.2826 1.0000 1.00 91 LEU N 91 LEU HN -21585.20 9.7000 9.2232 0.4768 1.0000 1.00 92 THR N 92 THR HN -21585.20 -9.3100 -6.0602 -3.2498 1.0000 1.00 95 HIS N 95 HIS HN -21585.20 -2.8000 -1.7113 -1.0887 1.0000 1.00 96 LEU N 96 LEU HN -21585.20 0.0200 -6.0249 6.0449 1.0000 1.00 97 ASN N 97 ASN HN -21585.20 1.8700 2.0340 -0.1640 1.0000 1.00 98 GLN N 98 GLN HN -21585.20 3.6500 2.2378 1.4122 1.0000 1.00 99 LEU N 99 LEU HN -21585.20 -8.1000 -10.0504 1.9504 1.0000 1.00 104 VAL N 104 VAL HN -21585.20 10.5000 11.9522 -1.4522 1.0000 1.00 107 ASN N 107 ASN HN -21585.20 0.5800 -1.9262 2.5062 1.0000 1.00 108 LEU N 108 LEU HN -21585.20 3.1200 2.3556 0.7644 1.0000 1.00 109 VAL N 109 VAL HN -21585.20 1.7300 0.8489 0.8811 1.0000 1.00 110 VAL N 110 VAL HN -21585.20 4.2200 2.9469 1.2731 1.0000 1.00 112 MET N 112 MET HN -21585.20 -4.0400 -4.6734 0.6334 1.0000 1.00 113 VAL N 113 VAL HN -21585.20 6.3300 7.8658 -1.5358 1.0000 1.00 114 ILE N 114 ILE HN -21585.20 -3.8800 -4.2149 0.3349 1.0000 1.00 115 ASP N 115 ASP HN -21585.20 0.1800 4.4109 -4.2309 1.0000 1.00 116 ASP N 116 ASP HN -21585.20 7.5800 9.3253 -1.7453 1.0000 1.00 117 GLN N 117 GLN HN -21585.20 -3.9700 -1.7229 -2.2471 1.0000 1.00 118 LEU N 118 LEU HN -21585.20 3.3300 1.2245 2.1055 1.0000 1.00 119 PHE N 119 PHE HN -21585.20 2.9100 1.9860 0.9240 1.0000 1.00 120 GLY N 120 GLY HN -21585.20 3.0900 2.0628 1.0272 1.0000 1.00 121 LEU N 121 LEU HN -21585.20 2.2100 3.4207 -1.2107 1.0000 1.00 122 LEU N 122 LEU HN -21585.20 2.5300 2.2752 0.2548 1.0000 1.00 123 ILE N 123 ILE HN -21585.20 5.7600 3.9760 1.7840 1.0000 1.00 124 ALA N 124 ALA HN -21585.20 3.4100 2.3368 1.0732 1.0000 1.00 125 HIS N 125 HIS HN -21585.20 -3.2800 -4.4815 1.2015 1.0000 1.00 126 GLN N 126 GLN HN -21585.20 -1.0600 -0.3352 -0.7248 1.0000 1.00 131 ARG N 131 ARG HN -21585.20 9.8600 5.1693 4.6907 1.0000 1.00 132 GLN N 132 GLN HN -21585.20 11.0300 9.5331 1.4969 1.0000 1.00 133 TRP N 133 TRP HN -21585.20 1.7200 1.4636 0.2564 1.0000 1.00 134 GLN N 134 GLN HN -21585.20 1.5200 1.2486 0.2714 1.0000 1.00 135 GLU N 135 GLU HN -21585.20 6.0300 4.7317 1.2983 1.0000 1.00 136 ILE N 136 ILE HN -21585.20 3.6200 7.0528 -3.4328 1.0000 1.00 137 GLU N 137 GLU HN -21585.20 -5.9200 -2.5294 -3.3906 1.0000 1.00 138 ILE N 138 ILE HN -21585.20 5.3200 4.2931 1.0269 1.0000 1.00 139 ASP N 139 ASP HN -21585.20 3.7900 8.2400 -4.4500 1.0000 1.00 140 GLN N 140 GLN HN -21585.20 1.9000 3.3062 -1.4062 1.0000 1.00 141 PHE N 141 PHE HN -21585.20 -1.2000 -0.1480 -1.0520 1.0000 1.00 142 SER N 142 SER HN -21585.20 7.9700 8.2834 -0.3134 1.0000 1.00 143 GLU N 143 GLU HN -21585.20 9.5400 9.0874 0.4526 1.0000 1.00 144 LEU N 144 LEU HN -21585.20 -0.6200 -3.5915 2.9715 1.0000 1.00 145 ALA N 145 ALA HN -21585.20 1.3300 1.8743 -0.5443 1.0000 1.00 146 SER N 146 SER HN -21585.20 9.7600 8.2673 1.4927 1.0000 1.00 148 GLY N 148 GLY HN -21585.20 -2.5100 -2.8664 0.3564 1.0000 1.00 149 SER N 149 SER HN -21585.20 3.7900 1.1312 2.6588 1.0000 1.00 150 LEU N 150 LEU HN -21585.20 12.2600 7.7575 4.5025 1.0000 1.00 151 VAL N 151 VAL HN -21585.20 -0.4900 0.0462 -0.5362 1.0000 1.00 155 LEU N 155 LEU HN -21585.20 3.4600 -2.4703 5.9303 1.0000 1.00 3 ALA HA 3 ALA CA 44539.47 -0.1000 8.4059 -8.5059 2.0800 0.48 4 VAL HA 4 VAL CA 44539.47 -10.7000 -25.8719 15.1719 2.0800 0.48 8 GLU HA 8 GLU CA 44539.47 -5.6000 -6.6578 1.0578 2.0800 0.48 13 GLN HA 13 GLN CA 44539.47 -15.3000 -20.5937 5.2937 2.0800 0.48 14 ALA HA 14 ALA CA 44539.47 -2.5000 -0.4459 -2.0541 2.0800 0.48 16 PHE HA 16 PHE CA 44539.47 7.4000 4.7585 2.6415 2.0800 0.48 17 GLU HA 17 GLU CA 44539.47 -35.0000 -30.4047 -4.5953 2.0800 0.48 18 THR HA 18 THR CA 44539.47 13.7000 12.3521 1.3479 2.0800 0.48 19 LEU HA 19 LEU CA 44539.47 13.8000 7.5881 6.2119 2.0800 0.48 20 VAL HA 20 VAL CA 44539.47 -3.4000 -5.1817 1.7817 2.0800 0.48 21 ALA HA 21 ALA CA 44539.47 -12.6000 -19.6517 7.0517 2.0800 0.48 22 LYS HA 22 LYS CA 44539.47 25.0000 16.4088 8.5912 2.0800 0.48 24 ARG HA 24 ARG CA 44539.47 -15.4000 -14.4198 -0.9802 2.0800 0.48 25 GLU HA 25 GLU CA 44539.47 0.1000 -1.2727 1.3727 2.0800 0.48 26 LEU HA 26 LEU CA 44539.47 6.8000 2.3044 4.4956 2.0800 0.48 27 LEU HA 27 LEU CA 44539.47 14.3000 14.1546 0.1454 2.0800 0.48 28 ALA HA 28 ALA CA 44539.47 4.7000 3.0393 1.6607 2.0800 0.48 29 CYS HA 29 CYS CA 44539.47 -3.5000 -1.8324 -1.6676 2.0800 0.48 30 ASP HA 30 ASP CA 44539.47 7.5000 5.6160 1.8840 2.0800 0.48 32 VAL HA 32 VAL CA 44539.47 -20.4000 -6.1638 -14.2362 2.0800 0.48 33 ILE HA 33 ILE CA 44539.47 -3.2000 -4.8801 1.6801 2.0800 0.48 36 ALA HA 36 ALA CA 44539.47 5.3000 0.0818 5.2182 2.0800 0.48 38 ASP HA 38 ASP CA 44539.47 -43.3000 -28.1151 -15.1849 2.0800 0.48 39 ASP HA 39 ASP CA 44539.47 1.8000 10.9241 -9.1241 2.0800 0.48 40 ASN HA 40 ASN CA 44539.47 2.0000 0.7942 1.2058 2.0800 0.48 42 VAL HA 42 VAL CA 44539.47 2.6000 -12.0175 14.6175 2.0800 0.48 44 THR HA 44 THR CA 44539.47 -17.2000 -25.2818 8.0818 2.0800 0.48 46 VAL HA 46 VAL CA 44539.47 14.1000 12.0736 2.0264 2.0800 0.48 47 ALA HA 47 ALA CA 44539.47 13.5000 5.7272 7.7728 2.0800 0.48 49 SER HA 49 SER CA 44539.47 11.2000 3.8300 7.3700 2.0800 0.48 51 ALA HA 51 ALA CA 44539.47 -22.4000 -23.2350 0.8350 2.0800 0.48 52 GLU HA 52 GLU CA 44539.47 24.5000 25.2644 -0.7644 2.0800 0.48 53 GLY HA# 53 GLY CA 44539.47 26.5000 24.9762 1.5238 2.0800 0.48 55 PRO HA 55 PRO CA 44539.47 2.5000 7.2174 -4.7174 2.0800 0.48 59 ASP HA 59 ASP CA 44539.47 -2.6000 -6.0858 3.4858 2.0800 0.48 60 GLN HA 60 GLN CA 44539.47 8.7000 11.3391 -2.6391 2.0800 0.48 73 GLU HA 73 GLU CA 44539.47 -27.4000 -21.2664 -6.1336 2.0800 0.48 74 ALA HA 74 ALA CA 44539.47 -0.5000 1.8349 -2.3349 2.0800 0.48 76 ARG HA 76 ARG CA 44539.47 -9.2000 -4.6439 -4.5561 2.0800 0.48 77 GLN HA 77 GLN CA 44539.47 -27.2000 -22.1565 -5.0435 2.0800 0.48 78 GLY HA# 78 GLY CA 44539.47 -9.0000 -2.8932 -6.1068 2.0800 0.48 82 ALA HA 82 ALA CA 44539.47 7.7000 5.4976 2.2024 2.0800 0.48 83 THR HA 83 THR CA 44539.47 4.4000 5.1415 -0.7415 2.0800 0.48 84 THR HA 84 THR CA 44539.47 -24.2000 -17.8485 -6.3515 2.0800 0.48 85 ASP HA 85 ASP CA 44539.47 7.8000 1.7650 6.0350 2.0800 0.48 87 PHE HA 87 PHE CA 44539.47 31.1000 24.0023 7.0977 2.0800 0.48 88 LYS HA 88 LYS CA 44539.47 -29.4000 -26.1026 -3.2974 2.0800 0.48 89 ALA HA 89 ALA CA 44539.47 13.1000 14.1710 -1.0710 2.0800 0.48 91 LEU HA 91 LEU CA 44539.47 7.1000 3.4928 3.6072 2.0800 0.48 92 THR HA 92 THR CA 44539.47 -7.3000 -12.2889 4.9889 2.0800 0.48 93 GLU HA 93 GLU CA 44539.47 13.8000 19.6921 -5.8921 2.0800 0.48 97 ASN HA 97 ASN CA 44539.47 19.1000 1.5218 17.5782 2.0800 0.48 98 GLN HA 98 GLN CA 44539.47 15.1000 8.3284 6.7716 2.0800 0.48 101 PRO HA 101 PRO CA 44539.47 -4.7000 -11.0754 6.3754 2.0800 0.48 102 LEU HA 102 LEU CA 44539.47 1.8000 1.3673 0.4327 2.0800 0.48 105 ARG HA 105 ARG CA 44539.47 -22.1000 -23.3027 1.2027 2.0800 0.48 106 ALA HA 106 ALA CA 44539.47 11.2000 -3.1618 14.3618 2.0800 0.48 109 VAL HA 109 VAL CA 44539.47 4.5000 3.7725 0.7275 2.0800 0.48 110 VAL HA 110 VAL CA 44539.47 1.2000 2.1572 -0.9572 2.0800 0.48 112 MET HA 112 MET CA 44539.47 3.9000 2.9988 0.9012 2.0800 0.48 113 VAL HA 113 VAL CA 44539.47 16.3000 4.8810 11.4190 2.0800 0.48 114 ILE HA 114 ILE CA 44539.47 3.9000 -0.3723 4.2723 2.0800 0.48 115 ASP HA 115 ASP CA 44539.47 -9.8000 -12.9410 3.1410 2.0800 0.48 116 ASP HA 116 ASP CA 44539.47 24.0000 19.2460 4.7540 2.0800 0.48 117 GLN HA 117 GLN CA 44539.47 -4.3000 -8.0436 3.7436 2.0800 0.48 119 PHE HA 119 PHE CA 44539.47 30.0000 26.1764 3.8236 2.0800 0.48 120 GLY HA# 120 GLY CA 44539.47 -29.0000 -8.6536 -20.3464 2.0800 0.48 122 LEU HA 122 LEU CA 44539.47 10.7000 9.7425 0.9575 2.0800 0.48 123 ILE HA 123 ILE CA 44539.47 5.7000 10.0518 -4.3518 2.0800 0.48 124 ALA HA 124 ALA CA 44539.47 0.0000 3.0870 -3.0870 2.0800 0.48 127 ALA HA 127 ALA CA 44539.47 7.8000 5.6109 2.1891 2.0800 0.48 128 SER HA 128 SER CA 44539.47 -1.9000 -4.0544 2.1544 2.0800 0.48 130 PRO HA 130 PRO CA 44539.47 26.5000 24.9027 1.5973 2.0800 0.48 132 GLN HA 132 GLN CA 44539.47 16.6000 13.5495 3.0505 2.0800 0.48 133 TRP HA 133 TRP CA 44539.47 6.4000 3.2368 3.1632 2.0800 0.48 135 GLU HA 135 GLU CA 44539.47 22.1000 17.5490 4.5510 2.0800 0.48 136 ILE HA 136 ILE CA 44539.47 -6.5000 -12.7987 6.2987 2.0800 0.48 137 GLU HA 137 GLU CA 44539.47 -21.6000 -13.2576 -8.3424 2.0800 0.48 138 ILE HA 138 ILE CA 44539.47 16.2000 10.5197 5.6803 2.0800 0.48 139 ASP HA 139 ASP CA 44539.47 19.4000 15.5015 3.8985 2.0800 0.48 140 GLN HA 140 GLN CA 44539.47 -24.2000 -25.6057 1.4057 2.0800 0.48 141 PHE HA 141 PHE CA 44539.47 -6.0000 -0.4496 -5.5504 2.0800 0.48 142 SER HA 142 SER CA 44539.47 16.1000 9.4007 6.6993 2.0800 0.48 143 GLU HA 143 GLU CA 44539.47 8.5000 8.5115 -0.0115 2.0800 0.48 145 ALA HA 145 ALA CA 44539.47 11.2000 8.8964 2.3036 2.0800 0.48 150 LEU HA 150 LEU CA 44539.47 0.1000 14.6364 -14.5364 2.0800 0.48 159 GLU HA 159 GLU CA 44539.47 -7.0000 -14.4294 7.4294 2.0800 0.48 163 ALA HA 163 ALA CA 44539.47 2.4000 0.3311 2.0689 2.0800 0.48