REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2jx2_1_A DATA FIRST_RESID 35 DATA SEQUENCE APRKGNTLYV YGEDMTPTLL RGAFSPFGNI IDLSMDPPRN CAFVTYEKME DATA SEQUENCE SADQAVAELN GTQVESVQLK VNIARKQPML DAATGKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 35 A HA 0.000 4.328 4.320 0.013 0.000 0.244 35 A C 0.000 177.594 177.584 0.016 0.000 1.274 35 A CA 0.000 52.046 52.037 0.015 0.000 0.836 35 A CB 0.000 19.010 19.000 0.017 0.000 0.831 36 P HA 0.006 4.435 4.420 0.015 0.000 0.226 36 P C -1.393 175.917 177.300 0.018 0.000 1.153 36 P CA 0.607 63.716 63.100 0.015 0.000 0.777 36 P CB 0.495 32.202 31.700 0.012 0.000 0.794 37 R N -1.267 119.244 120.500 0.018 0.000 2.750 37 R HA 0.184 4.537 4.340 0.022 0.000 0.281 37 R C -1.473 174.842 176.300 0.025 0.000 0.972 37 R CA -0.841 55.271 56.100 0.020 0.000 0.912 37 R CB 2.559 32.868 30.300 0.015 0.000 1.187 37 R HN -0.357 7.874 8.270 0.017 0.049 0.464 38 K N -1.076 119.343 120.400 0.031 0.000 2.308 38 K HA 0.480 4.883 4.320 0.035 -0.062 0.268 38 K C -1.455 175.171 176.600 0.044 0.000 0.992 38 K CA -1.165 55.146 56.287 0.040 0.000 0.836 38 K CB 3.596 36.127 32.500 0.052 0.000 1.507 38 K HN 0.039 8.307 8.250 0.032 0.000 0.394 39 G N -1.108 107.726 108.800 0.058 0.000 2.482 39 G HA2 -0.158 3.880 3.960 0.066 0.000 0.201 39 G HA3 -0.158 3.819 3.960 0.028 0.000 0.201 39 G C -1.655 173.278 174.900 0.056 0.000 3.137 39 G CA 0.414 45.545 45.100 0.052 0.000 0.798 39 G HN 0.352 8.602 8.290 0.067 0.081 0.493 40 N N 4.667 123.426 118.700 0.097 0.000 2.439 40 N HA 0.155 4.940 4.740 0.076 0.000 0.243 40 N C -0.204 175.342 175.510 0.061 0.000 1.088 40 N CA -1.784 51.327 53.050 0.101 0.000 0.940 40 N CB 0.441 39.026 38.487 0.163 0.000 1.180 40 N HN 0.723 9.088 8.380 0.146 0.101 0.505 41 T N 8.160 122.737 114.554 0.039 0.000 2.888 41 T HA -0.077 4.336 4.350 -0.035 -0.084 0.301 41 T C -0.878 173.865 174.700 0.072 0.000 1.001 41 T CA 1.785 63.904 62.100 0.032 0.000 1.147 41 T CB 0.545 69.449 68.868 0.059 0.000 0.931 41 T HN -0.006 8.259 8.240 0.042 0.000 0.541 42 L N 4.275 125.497 121.223 -0.002 0.000 2.342 42 L HA 0.336 4.738 4.340 0.102 0.000 0.271 42 L C -1.764 175.109 176.870 0.005 0.000 1.008 42 L CA -1.609 53.237 54.840 0.011 0.000 0.818 42 L CB 2.791 44.788 42.059 -0.103 0.000 1.296 42 L HN 0.829 8.948 8.230 -0.108 0.045 0.427 43 Y N 3.848 124.108 120.300 -0.066 0.000 2.341 43 Y HA 0.196 4.426 4.550 -0.534 0.000 0.340 43 Y C -1.716 174.064 175.900 -0.199 0.000 0.997 43 Y CA -0.757 57.207 58.100 -0.227 0.000 1.149 43 Y CB 1.624 40.037 38.460 -0.078 0.000 1.171 43 Y HN 0.047 8.450 8.280 0.206 0.000 0.494 44 V N 9.315 128.704 119.914 -0.876 0.000 2.540 44 V HA 0.452 4.619 4.120 -0.166 -0.147 0.302 44 V C -1.974 173.775 176.094 -0.574 0.000 1.035 44 V CA -1.913 60.109 62.300 -0.463 0.000 0.873 44 V CB 2.807 34.457 31.823 -0.288 0.000 0.992 44 V HN 0.814 8.221 8.190 -1.305 0.000 0.428 45 Y N 7.683 127.788 120.300 -0.325 0.000 2.409 45 Y HA 0.671 5.190 4.550 -0.313 -0.157 0.343 45 Y C -1.569 174.271 175.900 -0.101 0.000 0.973 45 Y CA -2.284 55.693 58.100 -0.205 0.000 1.064 45 Y CB 4.223 42.695 38.460 0.020 0.000 1.207 45 Y HN 0.515 8.810 8.280 0.024 0.000 0.452 46 G N 5.958 114.291 108.800 -0.779 0.000 2.430 46 G HA2 0.155 3.940 3.960 -0.292 0.000 0.300 46 G HA3 0.155 3.966 3.960 -0.249 0.000 0.300 46 G C -2.841 171.773 174.900 -0.476 0.000 1.330 46 G CA 0.307 45.141 45.100 -0.442 0.000 0.813 46 G HN -0.194 7.396 8.290 -1.167 0.000 0.487 47 E N -0.854 119.195 120.200 -0.252 0.000 2.263 47 E HA 0.145 4.357 4.350 -0.229 0.000 0.264 47 E C -0.705 175.821 176.600 -0.123 0.000 0.923 47 E CA -1.217 55.072 56.400 -0.185 0.000 0.802 47 E CB 2.129 31.762 29.700 -0.111 0.000 1.228 47 E HN 0.193 8.450 8.360 -0.172 0.000 0.417 48 D N -2.191 118.150 120.400 -0.099 0.000 2.692 48 D HA -0.331 4.272 4.640 -0.061 0.000 0.233 48 D C -1.262 174.995 176.300 -0.072 0.000 1.172 48 D CA 1.121 55.080 54.000 -0.069 0.000 0.636 48 D CB -1.212 39.559 40.800 -0.049 0.000 1.028 48 D HN 0.140 8.449 8.370 -0.101 0.000 0.419 49 M N -0.787 118.757 119.600 -0.094 0.000 2.277 49 M HA 0.066 4.506 4.480 -0.067 0.000 0.350 49 M C -0.431 175.832 176.300 -0.062 0.000 1.180 49 M CA 0.381 55.631 55.300 -0.084 0.000 1.103 49 M CB 1.884 34.411 32.600 -0.122 0.000 1.577 49 M HN -0.290 7.932 8.290 -0.116 -0.002 0.459 50 T N -0.480 114.050 114.554 -0.041 0.000 2.940 50 T HA 0.533 4.863 4.350 -0.033 0.000 0.288 50 T C -1.264 173.424 174.700 -0.020 0.000 1.045 50 T CA -3.196 58.888 62.100 -0.028 0.000 1.018 50 T CB 0.645 69.503 68.868 -0.017 0.000 1.151 50 T HN -0.078 8.142 8.240 -0.034 0.000 0.529 51 P HA 0.068 4.478 4.420 -0.017 0.000 0.214 51 P C 1.415 178.721 177.300 0.011 0.000 1.162 51 P CA 2.494 65.589 63.100 -0.009 0.000 0.871 51 P CB 0.376 32.071 31.700 -0.010 0.000 0.783 52 T N 1.101 115.662 114.554 0.012 0.000 2.720 52 T HA -0.319 4.048 4.350 0.028 0.000 0.268 52 T C 1.839 176.560 174.700 0.035 0.000 1.037 52 T CA 4.528 66.642 62.100 0.023 0.000 1.144 52 T CB -0.492 68.385 68.868 0.016 0.000 0.864 52 T HN -0.006 8.237 8.240 0.005 0.000 0.444 53 L N 1.679 122.918 121.223 0.026 0.000 1.994 53 L HA -0.230 4.128 4.340 0.031 0.000 0.208 53 L C 1.350 178.258 176.870 0.063 0.000 1.071 53 L CA 3.037 57.895 54.840 0.031 0.000 0.745 53 L CB -0.225 41.841 42.059 0.012 0.000 0.892 53 L HN -0.534 7.701 8.230 0.014 0.004 0.431 54 L N -2.439 118.828 121.223 0.073 0.000 2.042 54 L HA -0.521 3.945 4.340 0.209 0.000 0.210 54 L C 2.129 179.150 176.870 0.252 0.000 1.076 54 L CA 3.442 58.383 54.840 0.169 0.000 0.749 54 L CB -0.605 41.507 42.059 0.089 0.000 0.893 54 L HN -0.534 7.720 8.230 0.040 0.000 0.432 55 R N -1.046 119.540 120.500 0.144 0.000 2.127 55 R HA -0.384 4.056 4.340 0.167 0.000 0.238 55 R C 2.666 179.073 176.300 0.177 0.000 1.134 55 R CA 3.271 59.461 56.100 0.149 0.000 0.975 55 R CB -0.214 30.134 30.300 0.081 0.000 0.865 55 R HN 0.309 8.631 8.270 0.087 0.000 0.447 56 G N -3.606 105.274 108.800 0.133 0.000 2.430 56 G HA2 -0.114 3.913 3.960 0.113 0.000 0.216 56 G HA3 -0.114 3.892 3.960 0.078 0.000 0.216 56 G C 0.049 175.027 174.900 0.130 0.000 1.146 56 G CA 0.956 46.123 45.100 0.112 0.000 0.793 56 G HN -0.464 7.764 8.290 0.109 0.127 0.537 57 A N -0.442 122.433 122.820 0.091 0.000 2.119 57 A HA 0.021 4.356 4.320 0.025 0.000 0.217 57 A C 0.248 177.663 177.584 -0.281 0.000 1.153 57 A CA 1.790 53.767 52.037 -0.101 0.000 0.692 57 A CB 0.376 19.203 19.000 -0.287 0.000 0.799 57 A HN -0.447 7.671 8.150 0.118 0.103 0.458 58 F N -7.049 113.031 119.950 0.217 0.000 2.746 58 F HA 0.451 5.271 4.527 0.489 0.000 0.320 58 F C 1.458 177.501 175.800 0.405 0.000 1.097 58 F CA -0.450 57.756 58.000 0.342 0.000 1.195 58 F CB 1.710 40.742 39.000 0.054 0.000 1.056 58 F HN -0.488 7.866 8.300 0.342 0.151 0.562 59 S N 2.916 118.855 115.700 0.398 0.000 2.335 59 S HA 0.019 4.653 4.470 0.274 0.000 0.217 59 S C -0.147 174.591 174.600 0.230 0.000 1.032 59 S CA 3.890 62.252 58.200 0.271 0.000 0.985 59 S CB -1.452 61.846 63.200 0.165 0.000 0.896 59 S HN -0.040 8.284 8.310 0.328 0.183 0.445 60 P HA -0.091 4.325 4.420 -0.006 0.000 0.219 60 P C 0.729 177.991 177.300 -0.063 0.000 1.150 60 P CA 1.711 64.805 63.100 -0.009 0.000 0.814 60 P CB -0.243 31.375 31.700 -0.137 0.000 0.787 61 F N -2.224 117.749 119.950 0.038 0.000 2.216 61 F HA -0.268 4.218 4.527 -0.069 0.000 0.300 61 F C 0.066 175.784 175.800 -0.136 0.000 1.085 61 F CA 2.499 60.477 58.000 -0.038 0.000 1.326 61 F CB 0.313 39.322 39.000 0.014 0.000 1.027 61 F HN 0.077 8.626 8.300 0.448 0.020 0.497 62 G N -6.690 102.222 108.800 0.187 0.000 2.320 62 G HA2 -0.125 3.859 3.960 0.039 0.000 0.296 62 G HA3 -0.125 3.713 3.960 -0.203 0.000 0.296 62 G C -3.130 171.986 174.900 0.361 0.000 1.306 62 G CA -0.769 44.380 45.100 0.083 0.000 0.836 62 G HN -0.853 7.654 8.290 0.389 0.017 0.517 63 N N -1.051 117.829 118.700 0.301 0.000 2.498 63 N HA 0.139 5.022 4.740 0.239 0.000 0.287 63 N C -0.769 174.937 175.510 0.327 0.000 1.097 63 N CA -0.978 52.233 53.050 0.269 0.000 0.973 63 N CB 1.741 40.322 38.487 0.156 0.000 1.153 63 N HN 0.080 8.584 8.380 0.206 0.000 0.472 64 I N 2.611 123.286 120.570 0.175 0.000 2.359 64 I HA 0.454 4.863 4.170 -0.015 -0.248 0.294 64 I C 0.281 176.411 176.117 0.020 0.000 0.987 64 I CA -0.915 60.398 61.300 0.021 0.000 1.225 64 I CB 1.490 39.438 38.000 -0.088 0.000 1.366 64 I HN 0.286 8.587 8.210 0.151 0.000 0.466 65 I N 1.991 122.565 120.570 0.007 0.000 3.228 65 I HA 0.189 4.372 4.170 0.021 0.000 0.279 65 I C -0.155 175.952 176.117 -0.017 0.000 1.221 65 I CA 0.415 61.720 61.300 0.010 0.000 1.458 65 I CB 1.233 39.247 38.000 0.023 0.000 1.105 65 I HN -0.016 8.191 8.210 -0.005 0.000 0.445 66 D N -0.236 120.136 120.400 -0.047 0.000 2.452 66 D HA 0.132 4.749 4.640 -0.039 0.000 0.226 66 D C -2.541 173.709 176.300 -0.083 0.000 1.366 66 D CA 0.213 54.182 54.000 -0.052 0.000 0.986 66 D CB 3.054 43.828 40.800 -0.044 0.000 1.420 66 D HN -0.545 7.783 8.370 -0.070 0.000 0.583 67 L N 5.059 126.236 121.223 -0.077 0.000 2.305 67 L HA 0.548 4.953 4.340 -0.137 -0.146 0.284 67 L C -1.407 175.434 176.870 -0.047 0.000 1.013 67 L CA -1.003 53.777 54.840 -0.099 0.000 0.819 67 L CB 2.473 44.464 42.059 -0.114 0.000 1.227 67 L HN 0.149 8.345 8.230 -0.056 0.000 0.417 68 S N 6.817 122.515 115.700 -0.004 0.000 2.568 68 S HA 0.385 4.861 4.470 0.010 0.000 0.302 68 S C -1.385 173.266 174.600 0.086 0.000 1.082 68 S CA -0.808 57.419 58.200 0.044 0.000 1.009 68 S CB 3.072 66.302 63.200 0.049 0.000 1.069 68 S HN 0.852 9.064 8.310 0.011 0.105 0.500 69 M N 1.991 121.627 119.600 0.060 0.000 2.465 69 M HA 0.112 4.585 4.480 -0.012 0.000 0.316 69 M C -1.886 174.454 176.300 0.066 0.000 1.121 69 M CA -0.262 55.054 55.300 0.025 0.000 0.934 69 M CB 3.743 36.328 32.600 -0.023 0.000 1.692 69 M HN 0.331 8.646 8.290 0.042 0.000 0.444 70 D N 3.322 123.750 120.400 0.048 0.000 2.462 70 D HA 0.527 5.217 4.640 0.084 0.000 0.245 70 D C -1.192 175.116 176.300 0.014 0.000 1.122 70 D CA -2.692 51.357 54.000 0.081 0.000 0.864 70 D CB 1.042 41.962 40.800 0.199 0.000 1.098 70 D HN 0.099 8.449 8.370 -0.033 0.000 0.541 71 P HA 0.256 4.655 4.420 -0.034 0.000 0.222 71 P C -1.516 175.787 177.300 0.005 0.000 1.153 71 P CA 1.486 64.580 63.100 -0.010 0.000 0.798 71 P CB -1.133 30.564 31.700 -0.006 0.000 0.796 72 P HA -0.023 4.416 4.420 0.030 0.000 0.224 72 P C 0.294 177.632 177.300 0.063 0.000 1.157 72 P CA 1.236 64.361 63.100 0.041 0.000 0.799 72 P CB 0.301 32.030 31.700 0.048 0.000 0.809 73 R N -5.067 115.483 120.500 0.084 0.000 2.397 73 R HA 0.142 4.570 4.340 0.147 0.000 0.241 73 R C -0.860 175.503 176.300 0.105 0.000 0.914 73 R CA -0.521 55.663 56.100 0.139 0.000 1.071 73 R CB 0.425 30.849 30.300 0.207 0.000 1.116 73 R HN -0.179 8.137 8.270 0.078 0.000 0.524 74 N N -3.801 114.889 118.700 -0.018 0.000 2.754 74 N HA -0.306 4.329 4.740 -0.174 0.000 0.248 74 N C -2.101 173.227 175.510 -0.303 0.000 1.093 74 N CA 1.255 54.193 53.050 -0.187 0.000 0.699 74 N CB -2.261 36.056 38.487 -0.283 0.000 1.016 74 N HN -0.324 7.893 8.380 -0.004 0.160 0.552 75 C N -6.135 113.032 119.300 -0.221 0.000 2.547 75 C HA 1.014 5.322 4.460 -0.552 -0.180 0.313 75 C C -1.896 172.739 174.990 -0.591 0.000 1.191 75 C CA -3.401 55.319 59.018 -0.496 0.000 1.474 75 C CB 3.962 31.368 27.740 -0.557 0.000 2.081 75 C HN -0.472 7.679 8.230 -0.112 0.012 0.476 76 A N 2.113 124.508 122.820 -0.709 0.000 2.340 76 A HA 0.447 4.650 4.320 -0.314 -0.071 0.331 76 A C -2.175 174.930 177.584 -0.799 0.000 1.140 76 A CA -1.773 49.948 52.037 -0.527 0.000 0.801 76 A CB 2.845 21.655 19.000 -0.317 0.000 1.234 76 A HN 0.877 8.476 8.150 -0.732 0.112 0.469 77 F N -0.481 119.318 119.950 -0.252 0.000 2.458 77 F HA 0.947 5.599 4.527 -0.259 -0.280 0.336 77 F C -0.567 175.028 175.800 -0.342 0.000 1.114 77 F CA -1.777 56.074 58.000 -0.248 0.000 0.987 77 F CB 3.216 42.134 39.000 -0.136 0.000 1.130 77 F HN 1.113 9.289 8.300 0.003 0.126 0.458 78 V N 4.325 124.040 119.914 -0.332 0.000 2.487 78 V HA 0.252 4.114 4.120 -0.430 0.000 0.298 78 V C -0.698 175.131 176.094 -0.443 0.000 1.028 78 V CA -1.872 60.088 62.300 -0.566 0.000 0.860 78 V CB 2.166 33.236 31.823 -1.256 0.000 0.991 78 V HN 0.476 8.542 8.190 -0.309 -0.062 0.427 79 T N 9.930 124.278 114.554 -0.343 0.000 2.795 79 T HA 0.285 4.740 4.350 -0.133 -0.184 0.282 79 T C -1.354 173.208 174.700 -0.229 0.000 0.980 79 T CA -1.151 60.829 62.100 -0.199 0.000 1.012 79 T CB 0.723 69.537 68.868 -0.090 0.000 0.936 79 T HN 0.081 8.134 8.240 -0.311 0.000 0.457 80 Y N 4.559 124.867 120.300 0.013 0.000 2.446 80 Y HA 0.388 5.144 4.550 0.054 -0.173 0.338 80 Y C 1.097 177.022 175.900 0.041 0.000 1.055 80 Y CA -2.276 55.852 58.100 0.046 0.000 1.101 80 Y CB 3.233 41.738 38.460 0.074 0.000 1.221 80 Y HN 0.304 8.572 8.280 0.086 0.063 0.460 81 E N 3.434 123.800 120.200 0.277 0.000 2.208 81 E HA -0.202 4.217 4.350 0.114 0.000 0.193 81 E C -1.128 175.540 176.600 0.114 0.000 0.988 81 E CA 1.979 58.466 56.400 0.146 0.000 0.828 81 E CB 0.693 30.462 29.700 0.116 0.000 0.763 81 E HN 0.019 8.596 8.360 0.362 0.000 0.478 82 K N -3.717 116.751 120.400 0.114 0.000 2.318 82 K HA 0.197 4.553 4.320 0.060 0.000 0.249 82 K C -0.030 176.610 176.600 0.066 0.000 0.942 82 K CA -1.515 54.809 56.287 0.062 0.000 0.808 82 K CB 2.137 34.649 32.500 0.020 0.000 1.189 82 K HN -0.601 7.714 8.250 0.145 0.022 0.428 83 M N 2.459 122.094 119.600 0.059 0.000 2.358 83 M HA -0.382 4.161 4.480 0.104 0.000 0.264 83 M C 1.711 178.033 176.300 0.038 0.000 1.064 83 M CA 4.334 59.675 55.300 0.067 0.000 1.093 83 M CB -0.251 32.382 32.600 0.055 0.000 1.401 83 M HN 0.760 9.080 8.290 0.050 0.000 0.440 84 E N -0.383 119.820 120.200 0.005 0.000 2.106 84 E HA -0.258 4.247 4.350 0.006 -0.152 0.192 84 E C 2.320 178.875 176.600 -0.075 0.000 0.984 84 E CA 2.995 59.386 56.400 -0.016 0.000 0.806 84 E CB -0.306 29.383 29.700 -0.018 0.000 0.750 84 E HN 0.452 8.779 8.360 0.007 0.038 0.458 85 S N -0.179 115.404 115.700 -0.194 0.000 2.400 85 S HA -0.268 4.092 4.470 -0.369 -0.112 0.232 85 S C 1.524 175.760 174.600 -0.607 0.000 1.025 85 S CA 3.554 61.414 58.200 -0.566 0.000 0.993 85 S CB -0.323 62.264 63.200 -1.021 0.000 0.808 85 S HN -0.569 7.567 8.310 -0.137 0.091 0.478 86 A N 0.766 123.510 122.820 -0.126 0.000 2.016 86 A HA -0.231 4.454 4.320 0.608 0.000 0.217 86 A C 1.645 179.319 177.584 0.150 0.000 1.162 86 A CA 2.621 54.836 52.037 0.297 0.000 0.662 86 A CB -0.432 18.787 19.000 0.366 0.000 0.812 86 A HN -0.632 7.380 8.150 -0.049 0.108 0.450 87 D N -0.303 120.144 120.400 0.077 0.000 2.117 87 D HA -0.276 4.410 4.640 0.076 0.000 0.198 87 D C 2.391 178.739 176.300 0.080 0.000 0.982 87 D CA 3.632 57.674 54.000 0.070 0.000 0.828 87 D CB -0.367 40.463 40.800 0.049 0.000 0.967 87 D HN -0.394 7.874 8.370 0.043 0.128 0.464 88 Q N -0.128 119.736 119.800 0.108 0.000 2.123 88 Q HA -0.224 4.225 4.340 0.182 0.000 0.199 88 Q C 2.221 178.368 176.000 0.244 0.000 0.966 88 Q CA 3.007 58.952 55.803 0.236 0.000 0.845 88 Q CB 0.169 29.082 28.738 0.292 0.000 0.907 88 Q HN -0.213 8.100 8.270 0.071 0.000 0.439 89 A N 0.261 123.052 122.820 -0.049 0.000 1.872 89 A HA -0.204 2.391 4.320 -2.875 0.000 0.214 89 A C 2.068 179.407 177.584 -0.408 0.000 1.187 89 A CA 3.095 54.525 52.037 -1.012 0.000 0.614 89 A CB -0.308 18.452 19.000 -0.401 0.000 0.826 89 A HN -0.437 7.766 8.150 0.088 0.000 0.442 90 V N -1.325 118.578 119.914 -0.018 0.000 2.427 90 V HA -0.525 3.639 4.120 0.073 0.000 0.248 90 V C 1.998 178.097 176.094 0.009 0.000 1.051 90 V CA 4.111 66.442 62.300 0.052 0.000 1.048 90 V CB -0.054 31.840 31.823 0.119 0.000 0.666 90 V HN 0.531 8.636 8.190 0.078 0.132 0.456 91 A N -0.870 121.961 122.820 0.018 0.000 1.898 91 A HA -0.189 4.151 4.320 0.033 0.000 0.214 91 A C 0.772 178.374 177.584 0.030 0.000 1.183 91 A CA 2.663 54.721 52.037 0.034 0.000 0.622 91 A CB -0.639 18.393 19.000 0.054 0.000 0.824 91 A HN -0.087 7.967 8.150 0.029 0.113 0.444 92 E N -2.342 117.884 120.200 0.043 0.000 2.076 92 E HA -0.192 4.216 4.350 0.096 0.000 0.190 92 E C 1.981 178.575 176.600 -0.011 0.000 0.979 92 E CA 1.768 58.226 56.400 0.098 0.000 0.807 92 E CB 0.392 30.329 29.700 0.395 0.000 0.761 92 E HN -0.390 7.870 8.360 0.040 0.124 0.454 93 L N -3.730 117.381 121.223 -0.186 0.000 2.056 93 L HA -0.209 4.035 4.340 -0.159 0.000 0.207 93 L C 0.029 176.858 176.870 -0.069 0.000 1.078 93 L CA 1.598 56.318 54.840 -0.200 0.000 0.749 93 L CB 0.443 42.271 42.059 -0.386 0.000 0.901 93 L HN 0.050 7.965 8.230 -0.314 0.127 0.433 94 N N -1.921 116.759 118.700 -0.034 0.000 2.454 94 N HA -0.296 4.457 4.740 0.023 0.000 0.260 94 N C 0.838 176.355 175.510 0.013 0.000 1.218 94 N CA 1.494 54.551 53.050 0.011 0.000 0.904 94 N CB 0.186 38.689 38.487 0.027 0.000 1.065 94 N HN -0.657 7.583 8.380 -0.048 0.111 0.462 95 G N 4.767 113.578 108.800 0.019 0.000 2.142 95 G HA2 -0.352 3.620 3.960 0.021 0.000 0.225 95 G HA3 -0.352 3.619 3.960 0.018 0.000 0.225 95 G C -1.294 173.615 174.900 0.015 0.000 1.015 95 G CA 0.238 45.349 45.100 0.019 0.000 0.716 95 G HN 0.217 8.522 8.290 0.026 0.000 0.508 96 T N -2.737 111.824 114.554 0.012 0.000 2.863 96 T HA 0.228 4.584 4.350 0.011 0.000 0.285 96 T C -1.821 172.884 174.700 0.010 0.000 1.009 96 T CA -1.688 60.417 62.100 0.008 0.000 0.989 96 T CB 2.568 71.435 68.868 -0.001 0.000 1.004 96 T HN -0.697 7.550 8.240 0.012 0.000 0.455 97 Q N 4.879 124.685 119.800 0.009 0.000 2.342 97 Q HA 0.367 4.800 4.340 0.012 -0.086 0.267 97 Q C -0.790 175.212 176.000 0.004 0.000 1.038 97 Q CA -1.199 54.609 55.803 0.009 0.000 0.832 97 Q CB 3.059 31.804 28.738 0.012 0.000 1.323 97 Q HN 0.096 8.371 8.270 0.009 0.000 0.448 98 V N 5.334 125.249 119.914 0.001 0.000 4.129 98 V HA -0.051 4.067 4.120 -0.002 0.000 0.269 98 V C 0.613 176.707 176.094 -0.001 0.000 1.086 98 V CA -0.176 62.122 62.300 -0.002 0.000 0.790 98 V CB 0.448 32.266 31.823 -0.008 0.000 1.195 98 V HN 0.874 8.945 8.190 0.002 0.121 0.397 99 E N -0.333 119.865 120.200 -0.003 0.000 2.085 99 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 99 E C 0.343 176.943 176.600 -0.000 0.000 0.994 99 E CA 2.394 58.794 56.400 -0.001 0.000 0.801 99 E CB 0.106 29.804 29.700 -0.003 0.000 0.743 99 E HN 0.070 8.427 8.360 -0.005 0.000 0.453 100 S N -2.909 112.791 115.700 -0.001 0.000 3.088 100 S HA 0.062 4.534 4.470 0.004 0.000 0.249 100 S C -1.911 172.690 174.600 0.003 0.000 0.877 100 S CA 0.073 58.274 58.200 0.002 0.000 1.184 100 S CB 0.680 63.880 63.200 0.000 0.000 1.170 100 S HN -0.425 7.877 8.310 -0.003 0.006 0.603 101 V N 1.186 121.101 119.914 0.001 0.000 3.160 101 V HA 0.328 4.454 4.120 0.010 0.000 0.310 101 V C -1.704 174.397 176.094 0.011 0.000 1.181 101 V CA -1.213 61.089 62.300 0.003 0.000 1.047 101 V CB 4.444 36.258 31.823 -0.014 0.000 1.068 101 V HN -0.498 7.692 8.190 -0.000 0.000 0.441 102 Q N -0.671 119.145 119.800 0.026 0.000 2.377 102 Q HA 0.422 4.777 4.340 0.026 0.000 0.271 102 Q C -1.819 174.212 176.000 0.051 0.000 1.077 102 Q CA -1.237 54.589 55.803 0.039 0.000 0.820 102 Q CB 3.082 31.854 28.738 0.056 0.000 1.347 102 Q HN 0.116 8.405 8.270 0.032 0.000 0.444 103 L N 2.702 123.952 121.223 0.045 0.000 2.349 103 L HA 0.682 5.283 4.340 0.060 -0.224 0.278 103 L C -1.868 175.051 176.870 0.082 0.000 0.996 103 L CA -0.838 54.033 54.840 0.051 0.000 0.825 103 L CB 2.902 44.967 42.059 0.009 0.000 1.243 103 L HN -0.116 8.134 8.230 0.034 0.000 0.412 104 K N 4.667 125.154 120.400 0.145 0.000 2.206 104 K HA 0.313 4.689 4.320 0.095 0.000 0.264 104 K C -1.615 175.078 176.600 0.155 0.000 0.967 104 K CA -1.228 55.142 56.287 0.138 0.000 0.844 104 K CB 1.883 34.472 32.500 0.149 0.000 1.099 104 K HN -0.179 8.195 8.250 0.207 0.000 0.441 105 V N 4.569 124.560 119.914 0.127 0.000 2.513 105 V HA 0.777 5.249 4.120 0.165 -0.253 0.299 105 V C -0.306 175.888 176.094 0.168 0.000 1.035 105 V CA -1.550 60.841 62.300 0.152 0.000 0.889 105 V CB 2.059 33.955 31.823 0.121 0.000 0.988 105 V HN 0.231 8.479 8.190 0.096 0.000 0.440 106 N N 5.503 124.343 118.700 0.232 0.000 3.229 106 N HA 0.312 5.107 4.740 0.091 0.000 0.315 106 N C -1.946 173.651 175.510 0.146 0.000 1.520 106 N CA -1.283 51.854 53.050 0.144 0.000 0.769 106 N CB 3.304 41.819 38.487 0.046 0.000 1.766 106 N HN 0.334 8.782 8.380 0.303 0.114 0.618 107 I N -1.006 119.615 120.570 0.085 0.000 2.377 107 I HA 0.167 4.411 4.170 0.123 0.000 0.293 107 I C -0.634 175.547 176.117 0.106 0.000 0.987 107 I CA -2.379 58.979 61.300 0.097 0.000 1.185 107 I CB -0.568 37.468 38.000 0.060 0.000 1.341 107 I HN 0.210 8.441 8.210 0.034 0.000 0.455 108 A N 7.513 130.431 122.820 0.163 0.000 2.295 108 A HA 0.320 4.742 4.320 0.170 0.000 0.318 108 A C -0.645 176.993 177.584 0.090 0.000 1.134 108 A CA -0.667 51.483 52.037 0.187 0.000 0.827 108 A CB 1.743 20.953 19.000 0.350 0.000 1.136 108 A HN -0.171 8.080 8.150 0.167 0.000 0.493 109 R N -0.911 119.620 120.500 0.050 0.000 2.359 109 R HA 0.053 4.406 4.340 0.022 0.000 0.231 109 R C -0.489 175.807 176.300 -0.007 0.000 0.913 109 R CA 0.036 56.146 56.100 0.016 0.000 1.075 109 R CB 0.251 30.553 30.300 0.003 0.000 1.087 109 R HN 0.363 8.665 8.270 0.054 0.000 0.515 110 K N 0.688 121.075 120.400 -0.023 0.000 2.117 110 K HA -0.012 4.268 4.320 -0.067 0.000 0.240 110 K C -0.564 176.011 176.600 -0.042 0.000 1.031 110 K CA -0.514 55.732 56.287 -0.069 0.000 0.909 110 K CB 0.472 32.873 32.500 -0.166 0.000 1.097 110 K HN -0.715 7.459 8.250 0.002 0.078 0.492 111 Q N -3.004 116.766 119.800 -0.051 0.000 2.451 111 Q HA -0.163 4.155 4.340 -0.036 0.000 0.284 111 Q C -2.033 173.958 176.000 -0.014 0.000 1.326 111 Q CA 0.268 56.053 55.803 -0.030 0.000 0.762 111 Q CB -1.540 27.188 28.738 -0.017 0.000 1.160 111 Q HN 0.520 8.749 8.270 -0.069 0.000 0.419 112 P HA 0.103 4.700 4.420 -0.004 -0.179 0.229 112 P C 1.298 178.595 177.300 -0.006 0.000 1.160 112 P CA 1.478 64.572 63.100 -0.010 0.000 0.777 112 P CB 0.136 31.827 31.700 -0.014 0.000 0.814 113 M N -2.686 116.908 119.600 -0.009 0.000 2.252 113 M HA -0.249 4.228 4.480 -0.006 0.000 0.257 113 M C 0.596 176.897 176.300 0.001 0.000 1.077 113 M CA 2.715 58.013 55.300 -0.005 0.000 1.066 113 M CB -0.472 32.124 32.600 -0.007 0.000 1.380 113 M HN 0.054 8.294 8.290 -0.014 0.042 0.412 114 L N -4.278 116.948 121.223 0.005 0.000 3.693 114 L HA 0.267 4.613 4.340 0.010 0.000 0.357 114 L C -1.865 175.014 176.870 0.015 0.000 1.330 114 L CA -0.130 54.716 54.840 0.011 0.000 1.046 114 L CB 0.787 42.855 42.059 0.015 0.000 1.407 114 L HN -0.791 7.397 8.230 0.004 0.044 0.614 115 D N -1.748 118.659 120.400 0.013 0.000 2.692 115 D HA -0.376 4.273 4.640 0.015 0.000 0.233 115 D C 0.562 176.879 176.300 0.028 0.000 1.172 115 D CA 1.632 55.642 54.000 0.017 0.000 0.636 115 D CB -1.011 39.798 40.800 0.016 0.000 1.028 115 D HN -0.722 7.507 8.370 0.007 0.146 0.419 116 A N -4.902 117.937 122.820 0.032 0.000 1.277 116 A HA -0.526 4.038 4.320 0.054 -0.211 0.310 116 A C -1.710 175.903 177.584 0.048 0.000 1.785 116 A CA 2.171 54.238 52.037 0.049 0.000 1.093 116 A CB -0.542 18.494 19.000 0.059 0.000 1.471 116 A HN -0.168 7.996 8.150 0.025 0.001 0.723 117 A N -2.803 120.043 122.820 0.042 0.000 4.928 117 A HA 0.294 4.635 4.320 0.034 0.000 0.242 117 A C -1.986 175.615 177.584 0.029 0.000 0.976 117 A CA -0.073 51.986 52.037 0.037 0.000 0.612 117 A CB 1.186 20.213 19.000 0.044 0.000 1.867 117 A HN -0.168 7.971 8.150 0.040 0.035 0.907 118 T N 0.058 114.628 114.554 0.027 0.000 2.916 118 T HA 0.220 4.582 4.350 0.021 0.000 0.292 118 T C -0.783 173.930 174.700 0.021 0.000 1.055 118 T CA -0.244 61.868 62.100 0.021 0.000 1.009 118 T CB 0.554 69.433 68.868 0.018 0.000 1.118 118 T HN 0.094 8.350 8.240 0.028 0.000 0.497 119 G N 2.946 111.757 108.800 0.018 0.000 2.320 119 G HA2 0.120 4.089 3.960 0.016 0.000 0.296 119 G HA3 0.120 4.092 3.960 0.020 0.000 0.296 119 G C -0.684 174.225 174.900 0.015 0.000 1.306 119 G CA 0.453 45.563 45.100 0.017 0.000 0.836 119 G HN -0.360 7.941 8.290 0.017 0.000 0.517 120 K N -0.296 120.113 120.400 0.014 0.000 2.103 120 K HA -0.182 4.145 4.320 0.011 0.000 0.207 120 K C 0.795 177.403 176.600 0.013 0.000 1.048 120 K CA 1.043 57.337 56.287 0.012 0.000 0.930 120 K CB 0.094 32.601 32.500 0.012 0.000 0.716 120 K HN 0.316 8.574 8.250 0.014 0.000 0.444 121 S N 0.000 115.710 115.700 0.016 0.000 2.498 121 S HA 0.000 4.482 4.470 0.020 0.000 0.327 121 S CA 0.000 58.210 58.200 0.017 0.000 1.107 121 S CB 0.000 63.209 63.200 0.015 0.000 0.593 121 S HN 0.000 8.306 8.310 0.018 0.014 0.517