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 1bmw_1_A DATA FIRST_RESID 1 DATA SEQUENCE VPKVTFTVEK GSNEKHLAVL VKYEGDTMAE VELREHGSDE WVAMTKGEGG DATA SEQUENCE VWTFDSEEPL QGPFNFRFLT EKGMKNVFDD VVPEKYTIGA TYAP 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 1 V HA 0.000 4.134 4.120 0.024 0.000 0.244 1 V C 0.000 176.106 176.094 0.021 0.000 1.182 1 V CA 0.000 62.314 62.300 0.023 0.000 1.235 1 V CB 0.000 31.833 31.823 0.017 0.000 1.184 2 P HA 0.232 4.671 4.420 0.032 0.000 0.280 2 P C -1.099 176.209 177.300 0.013 0.000 1.300 2 P CA -0.241 62.886 63.100 0.045 0.000 0.785 2 P CB 0.096 31.855 31.700 0.099 0.000 0.874 3 K N 5.085 125.422 120.400 -0.105 0.000 2.895 3 K HA 0.227 4.511 4.320 -0.060 0.000 0.191 3 K C -0.851 175.521 176.600 -0.380 0.000 1.117 3 K CA -0.134 56.066 56.287 -0.145 0.000 0.988 3 K CB 0.979 33.423 32.500 -0.093 0.000 1.181 3 K HN 0.135 8.276 8.250 -0.181 0.000 0.598 4 V N -0.378 119.273 119.914 -0.437 0.000 3.262 4 V HA 0.324 3.747 4.120 -1.161 0.000 0.313 4 V C -1.296 174.537 176.094 -0.435 0.000 1.070 4 V CA -1.932 59.943 62.300 -0.709 0.000 1.049 4 V CB 0.932 32.403 31.823 -0.587 0.000 1.157 4 V HN -0.121 7.940 8.190 -0.215 0.000 0.454 5 T N -2.814 111.480 114.554 -0.432 0.000 3.291 5 T HA 0.145 4.397 4.350 -0.163 0.000 0.344 5 T C -1.678 172.798 174.700 -0.374 0.000 1.293 5 T CA -0.584 61.351 62.100 -0.275 0.000 1.108 5 T CB 2.003 70.794 68.868 -0.128 0.000 1.231 5 T HN -0.278 7.710 8.240 -0.419 0.000 0.474 6 F N 2.384 122.236 119.950 -0.164 0.000 2.355 6 F HA 0.399 4.826 4.527 -0.167 0.000 0.340 6 F C -0.633 175.074 175.800 -0.154 0.000 1.067 6 F CA -1.220 56.668 58.000 -0.186 0.000 1.116 6 F CB 1.880 40.694 39.000 -0.309 0.000 1.582 6 F HN 0.052 8.546 8.300 0.323 0.000 0.512 7 T N -1.288 113.314 114.554 0.079 0.000 4.096 7 T HA 0.077 4.562 4.350 -0.057 -0.169 0.336 7 T C -0.593 174.125 174.700 0.030 0.000 0.820 7 T CA -0.100 61.995 62.100 -0.008 0.000 0.986 7 T CB 1.266 70.096 68.868 -0.063 0.000 1.077 7 T HN -0.049 8.315 8.240 0.128 -0.048 0.466 8 V N 8.114 128.090 119.914 0.103 0.000 2.459 8 V HA -0.143 4.289 4.120 0.063 -0.275 0.255 8 V C 0.107 176.249 176.094 0.081 0.000 1.015 8 V CA 0.534 62.903 62.300 0.115 0.000 1.163 8 V CB -1.444 30.517 31.823 0.231 0.000 1.109 8 V HN 0.512 8.793 8.190 0.152 0.000 0.473 9 E N 7.443 127.662 120.200 0.032 0.000 2.410 9 E HA -0.157 4.196 4.350 0.005 0.000 0.255 9 E C 1.144 177.768 176.600 0.041 0.000 1.194 9 E CA -0.619 55.788 56.400 0.012 0.000 0.955 9 E CB 1.030 30.711 29.700 -0.032 0.000 0.988 9 E HN -0.419 7.861 8.360 0.016 0.090 0.461 10 K N 0.442 120.857 120.400 0.026 0.000 2.360 10 K HA -0.228 4.127 4.320 0.058 0.000 0.201 10 K C 1.542 178.160 176.600 0.030 0.000 1.046 10 K CA 2.138 58.446 56.287 0.034 0.000 0.945 10 K CB -0.492 32.017 32.500 0.014 0.000 0.750 10 K HN 0.418 8.671 8.250 0.006 0.000 0.464 11 G N -1.964 106.849 108.800 0.021 0.000 2.517 11 G HA2 -0.280 3.670 3.960 -0.017 0.000 0.222 11 G HA3 -0.280 3.749 3.960 0.037 -0.047 0.222 11 G C -0.096 174.832 174.900 0.047 0.000 1.109 11 G CA 0.477 45.589 45.100 0.019 0.000 0.746 11 G HN 0.355 8.592 8.290 0.013 0.061 0.576 12 S N 0.635 116.394 115.700 0.097 0.000 2.531 12 S HA -0.171 4.505 4.470 0.217 -0.076 0.279 12 S C -1.141 173.536 174.600 0.127 0.000 1.305 12 S CA 1.308 59.604 58.200 0.160 0.000 1.058 12 S CB 0.702 64.021 63.200 0.197 0.000 0.899 12 S HN -0.780 7.541 8.310 0.089 0.042 0.493 13 N N 5.390 124.176 118.700 0.144 0.000 3.085 13 N HA 0.066 4.859 4.740 0.088 0.000 0.270 13 N C 0.228 175.824 175.510 0.143 0.000 1.319 13 N CA 0.902 54.009 53.050 0.095 0.000 1.379 13 N CB 0.038 38.521 38.487 -0.007 0.000 0.903 13 N HN 0.273 8.788 8.380 0.224 0.000 1.080 14 E N 0.557 120.867 120.200 0.183 0.000 2.022 14 E HA -0.063 4.361 4.350 0.123 0.000 0.190 14 E C 0.595 177.309 176.600 0.190 0.000 0.973 14 E CA 2.079 58.583 56.400 0.172 0.000 0.816 14 E CB 0.546 30.346 29.700 0.167 0.000 0.781 14 E HN 0.520 9.000 8.360 0.199 0.000 0.456 15 K N -5.599 114.940 120.400 0.233 0.000 2.734 15 K HA 0.298 4.714 4.320 0.160 0.000 0.200 15 K C -1.563 175.060 176.600 0.038 0.000 1.120 15 K CA -1.377 54.980 56.287 0.118 0.000 1.067 15 K CB -0.126 32.386 32.500 0.018 0.000 0.771 15 K HN -0.054 8.432 8.250 0.393 0.000 0.481 16 H N 1.515 120.633 119.070 0.081 0.000 2.502 16 H HA 0.441 5.197 4.556 0.044 -0.173 0.327 16 H C -0.812 174.567 175.328 0.085 0.000 1.099 16 H CA 0.190 56.279 56.048 0.068 0.000 1.323 16 H CB 1.727 31.524 29.762 0.057 0.000 1.450 16 H HN -0.345 8.195 8.280 0.434 0.000 0.502 17 L N 3.764 125.080 121.223 0.155 0.000 2.408 17 L HA 0.250 4.599 4.340 0.016 0.000 0.257 17 L C -2.017 174.896 176.870 0.073 0.000 1.053 17 L CA -0.945 53.915 54.840 0.034 0.000 0.922 17 L CB -0.163 41.794 42.059 -0.170 0.000 1.261 17 L HN -0.020 8.372 8.230 0.150 -0.072 0.458 18 A N 6.913 129.784 122.820 0.085 0.000 2.293 18 A HA 0.807 5.461 4.320 0.140 -0.249 0.302 18 A C -1.563 176.049 177.584 0.046 0.000 1.119 18 A CA -1.763 50.327 52.037 0.088 0.000 0.823 18 A CB 2.534 21.572 19.000 0.063 0.000 1.097 18 A HN -0.082 8.119 8.150 0.085 0.000 0.491 19 V N -5.025 114.911 119.914 0.036 0.000 2.851 19 V HA 0.523 4.738 4.120 0.010 -0.089 0.307 19 V C -2.007 174.035 176.094 -0.088 0.000 1.129 19 V CA -2.231 60.073 62.300 0.006 0.000 0.932 19 V CB 3.048 34.871 31.823 -0.001 0.000 1.024 19 V HN -0.044 8.171 8.190 0.041 0.000 0.426 20 L N 4.654 125.825 121.223 -0.086 0.000 2.990 20 L HA 0.237 4.411 4.340 -0.278 0.000 0.231 20 L C -1.257 175.513 176.870 -0.167 0.000 1.341 20 L CA -1.697 53.040 54.840 -0.172 0.000 1.208 20 L CB 0.009 41.987 42.059 -0.135 0.000 1.571 20 L HN 0.410 8.547 8.230 -0.032 0.075 0.453 21 V N 1.952 121.783 119.914 -0.138 0.000 2.479 21 V HA -0.326 3.704 4.120 -0.416 -0.160 0.284 21 V C -1.092 174.873 176.094 -0.215 0.000 0.981 21 V CA 0.941 63.100 62.300 -0.235 0.000 1.139 21 V CB -0.777 30.993 31.823 -0.089 0.000 0.947 21 V HN -0.607 7.453 8.190 -0.085 0.079 0.468 22 K N 8.142 128.409 120.400 -0.221 0.000 2.578 22 K HA 0.110 4.188 4.320 -0.403 0.000 0.263 22 K C -2.258 174.239 176.600 -0.171 0.000 0.973 22 K CA 0.507 56.636 56.287 -0.263 0.000 0.909 22 K CB 2.358 34.720 32.500 -0.229 0.000 1.326 22 K HN -0.499 7.624 8.250 -0.212 0.000 0.440 23 Y N 0.010 120.185 120.300 -0.209 0.000 2.707 23 Y HA 0.218 4.679 4.550 -0.148 0.000 0.249 23 Y C -0.546 175.280 175.900 -0.123 0.000 1.166 23 Y CA -1.385 56.617 58.100 -0.163 0.000 1.184 23 Y CB 0.527 38.886 38.460 -0.169 0.000 1.240 23 Y HN 0.118 7.789 8.280 -1.016 0.000 0.547 24 E N -0.468 119.525 120.200 -0.346 0.000 8.052 24 E HA -0.368 3.830 4.350 -0.253 0.000 0.466 24 E C 0.096 176.552 176.600 -0.240 0.000 0.765 24 E CA 0.766 57.022 56.400 -0.242 0.000 1.332 24 E CB 0.482 30.119 29.700 -0.105 0.000 0.986 24 E HN -0.253 7.796 8.360 -0.421 0.059 0.275 25 G N 4.559 113.248 108.800 -0.185 0.000 3.662 25 G HA2 -0.341 3.577 3.960 -0.068 0.000 0.251 25 G HA3 -0.341 3.586 3.960 -0.054 0.000 0.251 25 G C -0.624 174.187 174.900 -0.149 0.000 1.815 25 G CA -0.380 44.653 45.100 -0.112 0.000 1.373 25 G HN 0.275 8.463 8.290 -0.171 0.000 0.571 26 D N 4.103 124.390 120.400 -0.189 0.000 2.232 26 D HA 0.002 4.593 4.640 -0.082 0.000 0.242 26 D C -0.510 175.658 176.300 -0.221 0.000 1.330 26 D CA 0.957 54.858 54.000 -0.165 0.000 0.954 26 D CB 0.917 41.639 40.800 -0.131 0.000 1.202 26 D HN 0.084 8.344 8.370 -0.184 0.000 0.530 27 T N -2.032 112.422 114.554 -0.166 0.000 2.927 27 T HA 0.264 4.525 4.350 -0.149 0.000 0.286 27 T C -1.048 173.571 174.700 -0.135 0.000 1.040 27 T CA -0.693 61.326 62.100 -0.134 0.000 1.010 27 T CB 2.704 71.530 68.868 -0.070 0.000 1.177 27 T HN 0.066 8.231 8.240 -0.126 0.000 0.546 28 M N 1.233 120.795 119.600 -0.062 0.000 2.149 28 M HA 0.138 4.600 4.480 -0.030 0.000 0.342 28 M C -1.099 175.213 176.300 0.019 0.000 1.068 28 M CA -0.078 55.227 55.300 0.010 0.000 0.991 28 M CB 1.160 33.846 32.600 0.144 0.000 1.596 28 M HN 0.338 8.602 8.290 -0.045 0.000 0.439 29 A N 3.145 125.963 122.820 -0.003 0.000 2.042 29 A HA 0.275 4.719 4.320 -0.019 -0.135 0.204 29 A C -1.308 176.218 177.584 -0.096 0.000 1.712 29 A CA 0.029 52.051 52.037 -0.025 0.000 0.890 29 A CB 1.805 20.804 19.000 -0.002 0.000 1.176 29 A HN 0.536 8.687 8.150 0.001 0.000 0.573 30 E N -4.236 115.902 120.200 -0.103 0.000 2.423 30 E HA 0.270 4.368 4.350 -0.420 0.000 0.280 30 E C -2.491 174.027 176.600 -0.137 0.000 1.030 30 E CA -1.063 55.207 56.400 -0.216 0.000 0.812 30 E CB 3.943 33.566 29.700 -0.128 0.000 1.313 30 E HN -0.338 8.012 8.360 -0.016 0.000 0.456 31 V N 0.402 120.180 119.914 -0.228 0.000 2.925 31 V HA 0.303 4.553 4.120 0.217 0.000 0.311 31 V C -1.917 174.216 176.094 0.066 0.000 1.104 31 V CA -1.821 60.497 62.300 0.030 0.000 0.954 31 V CB 3.088 34.928 31.823 0.028 0.000 1.022 31 V HN 0.365 8.342 8.190 -0.355 0.000 0.427 32 E N 4.771 125.064 120.200 0.155 0.000 2.210 32 E HA 0.191 4.652 4.350 0.044 -0.084 0.266 32 E C -2.130 174.483 176.600 0.023 0.000 0.883 32 E CA -0.947 55.497 56.400 0.073 0.000 0.761 32 E CB 2.671 32.369 29.700 -0.003 0.000 1.156 32 E HN 0.263 8.777 8.360 0.258 0.000 0.412 33 L N 5.208 126.305 121.223 -0.210 0.000 2.330 33 L HA 0.986 4.803 4.340 -1.136 -0.159 0.271 33 L C -1.900 174.670 176.870 -0.501 0.000 1.013 33 L CA -1.692 52.706 54.840 -0.737 0.000 0.816 33 L CB 3.949 45.400 42.059 -1.014 0.000 1.287 33 L HN 0.214 8.356 8.230 -0.145 0.000 0.435 34 R N 2.774 122.915 120.500 -0.598 0.000 3.328 34 R HA 0.259 4.270 4.340 -0.549 0.000 0.232 34 R C -0.605 175.483 176.300 -0.354 0.000 1.606 34 R CA -1.184 54.555 56.100 -0.602 0.000 1.025 34 R CB 2.932 32.576 30.300 -1.094 0.000 1.701 34 R HN 0.465 8.313 8.270 -0.704 0.000 0.526 35 E N -4.593 115.443 120.200 -0.275 0.000 3.323 35 E HA 0.226 4.625 4.350 0.083 0.000 0.269 35 E C -0.725 175.855 176.600 -0.033 0.000 1.177 35 E CA 0.685 57.063 56.400 -0.037 0.000 1.790 35 E CB 1.488 31.229 29.700 0.068 0.000 2.303 35 E HN 0.321 8.426 8.360 -0.425 0.000 0.920 36 H N -3.643 115.314 119.070 -0.188 0.000 1.943 36 H HA 0.178 4.622 4.556 -0.187 0.000 0.139 36 H C -0.207 175.034 175.328 -0.145 0.000 0.981 36 H CA 0.553 56.501 56.048 -0.167 0.000 0.749 36 H CB 1.293 30.974 29.762 -0.136 0.000 0.643 36 H HN -0.008 8.104 8.280 -0.280 0.000 0.334 37 G N -0.203 107.986 108.800 -1.018 0.000 5.482 37 G HA2 0.055 3.797 3.960 -0.364 0.000 0.208 37 G HA3 0.055 3.711 3.960 -0.507 0.000 0.208 37 G C -0.460 174.133 174.900 -0.513 0.000 0.756 37 G CA -0.322 44.413 45.100 -0.610 0.000 0.682 37 G HN 0.055 7.266 8.290 -1.798 0.000 0.405 38 S N 0.588 116.027 115.700 -0.434 0.000 2.331 38 S HA -0.107 4.252 4.470 -0.185 0.000 0.208 38 S C -0.809 173.708 174.600 -0.138 0.000 1.032 38 S CA 1.709 59.780 58.200 -0.215 0.000 0.991 38 S CB 0.322 63.456 63.200 -0.110 0.000 0.980 38 S HN -0.129 7.905 8.310 -0.461 0.000 0.433 39 D N -2.051 118.272 120.400 -0.128 0.000 3.937 39 D HA 0.097 4.684 4.640 -0.088 0.000 0.250 39 D C -1.732 174.518 176.300 -0.082 0.000 1.434 39 D CA -0.329 53.621 54.000 -0.083 0.000 0.834 39 D CB -0.672 40.107 40.800 -0.035 0.000 1.395 39 D HN -0.353 7.921 8.370 -0.160 0.000 0.778 40 E N -2.282 117.831 120.200 -0.145 0.000 9.238 40 E HA -0.307 3.900 4.350 -0.238 0.000 0.434 40 E C -1.192 175.315 176.600 -0.155 0.000 1.429 40 E CA 0.475 56.786 56.400 -0.148 0.000 2.485 40 E CB 0.401 30.091 29.700 -0.018 0.000 1.045 40 E HN -0.391 7.858 8.360 -0.186 0.000 0.377 41 W N -2.892 118.355 121.300 -0.088 0.000 2.314 41 W HA -0.259 4.309 4.660 -0.153 0.000 0.339 41 W C 0.181 176.643 176.519 -0.095 0.000 1.293 41 W CA 0.781 58.059 57.345 -0.113 0.000 1.288 41 W CB 0.287 29.687 29.460 -0.100 0.000 1.186 41 W HN -0.113 8.102 8.180 0.057 0.000 0.566 42 V N 0.237 120.217 119.914 0.110 0.000 2.447 42 V HA 0.384 4.540 4.120 0.099 0.023 0.292 42 V C -1.112 175.019 176.094 0.062 0.000 1.021 42 V CA -3.166 59.179 62.300 0.074 0.000 0.850 42 V CB 1.181 33.050 31.823 0.076 0.000 1.005 42 V HN 0.516 8.661 8.190 0.069 0.087 0.426 43 A N 6.889 129.756 122.820 0.077 0.000 2.584 43 A HA -0.214 4.227 4.320 0.036 -0.100 0.239 43 A C -0.267 177.367 177.584 0.083 0.000 1.043 43 A CA 1.124 53.192 52.037 0.052 0.000 0.756 43 A CB -0.209 18.809 19.000 0.029 0.000 0.963 43 A HN -0.066 8.086 8.150 0.080 0.045 0.511 44 M N 2.975 122.617 119.600 0.070 0.000 1.790 44 M HA -0.256 4.365 4.480 0.235 0.000 0.172 44 M C 0.498 176.887 176.300 0.148 0.000 1.275 44 M CA 1.811 57.205 55.300 0.156 0.000 0.784 44 M CB 0.632 33.340 32.600 0.181 0.000 1.117 44 M HN 0.216 8.414 8.290 0.039 0.116 0.337 45 T N 2.041 116.719 114.554 0.208 0.000 3.078 45 T HA 0.247 4.661 4.350 0.105 0.000 0.328 45 T C -1.189 173.652 174.700 0.235 0.000 0.987 45 T CA -0.494 61.706 62.100 0.166 0.000 1.049 45 T CB 0.756 69.711 68.868 0.146 0.000 1.011 45 T HN -0.060 8.355 8.240 0.293 0.000 0.463 46 K N 7.653 128.178 120.400 0.209 0.000 1.981 46 K HA -0.070 4.658 4.320 0.679 0.000 0.220 46 K C -0.070 176.687 176.600 0.261 0.000 1.176 46 K CA 0.433 56.942 56.287 0.370 0.000 1.181 46 K CB -2.189 30.477 32.500 0.276 0.000 1.218 46 K HN 0.400 8.707 8.250 0.094 0.000 0.260 47 G N 1.944 110.888 108.800 0.241 0.000 2.784 47 G HA2 0.072 4.113 3.960 0.136 0.000 0.208 47 G HA3 0.072 4.121 3.960 0.150 0.000 0.208 47 G C 0.297 175.278 174.900 0.136 0.000 1.120 47 G CA 0.303 45.500 45.100 0.162 0.000 0.774 47 G HN 0.572 9.001 8.290 0.287 0.033 0.528 48 E N 0.308 120.597 120.200 0.147 0.000 2.152 48 E HA -0.095 4.290 4.350 0.058 0.000 0.192 48 E C 1.162 177.787 176.600 0.041 0.000 0.983 48 E CA 0.688 57.131 56.400 0.071 0.000 0.818 48 E CB 0.409 30.127 29.700 0.031 0.000 0.758 48 E HN -0.237 8.249 8.360 0.209 0.000 0.467 49 G N -1.787 107.060 108.800 0.078 0.000 2.420 49 G HA2 -0.204 3.825 3.960 0.114 0.000 0.221 49 G HA3 -0.204 3.778 3.960 0.036 0.000 0.221 49 G C -0.200 174.692 174.900 -0.013 0.000 1.117 49 G CA 0.397 45.534 45.100 0.061 0.000 0.657 49 G HN 0.091 8.455 8.290 0.152 0.017 0.512 50 G N -1.355 107.375 108.800 -0.116 0.000 2.743 50 G HA2 0.202 4.050 3.960 -0.187 0.000 0.206 50 G HA3 0.202 4.056 3.960 -0.178 0.000 0.206 50 G C -1.299 173.294 174.900 -0.512 0.000 1.115 50 G CA -0.557 44.406 45.100 -0.228 0.000 0.782 50 G HN 0.256 8.395 8.290 -0.093 0.095 0.524 51 V N -4.857 114.739 119.914 -0.531 0.000 3.156 51 V HA 0.303 3.552 4.120 -1.451 0.000 0.310 51 V C -2.382 173.396 176.094 -0.526 0.000 1.234 51 V CA -3.927 57.870 62.300 -0.837 0.000 1.065 51 V CB 2.223 33.798 31.823 -0.413 0.000 1.088 51 V HN -0.947 7.072 8.190 -0.286 0.000 0.451 52 W N -3.134 118.232 121.300 0.112 0.000 2.429 52 W HA 0.227 4.968 4.660 0.136 0.000 0.314 52 W C -0.305 176.315 176.519 0.168 0.000 1.062 52 W CA -2.219 55.218 57.345 0.154 0.000 1.211 52 W CB 1.608 31.197 29.460 0.214 0.000 1.305 52 W HN -0.409 7.419 8.180 -0.587 0.000 0.476 53 T N -2.814 111.969 114.554 0.382 0.000 2.949 53 T HA 0.396 5.029 4.350 0.259 -0.127 0.287 53 T C -1.954 172.941 174.700 0.326 0.000 1.034 53 T CA -2.174 60.101 62.100 0.291 0.000 1.018 53 T CB 3.189 72.207 68.868 0.249 0.000 1.135 53 T HN -0.041 8.441 8.240 0.402 0.000 0.532 54 F N 0.248 120.225 119.950 0.044 0.000 2.588 54 F HA 0.262 4.787 4.527 -0.002 0.000 0.314 54 F C -2.311 173.434 175.800 -0.093 0.000 1.134 54 F CA -1.036 56.947 58.000 -0.029 0.000 0.961 54 F CB 4.024 42.968 39.000 -0.094 0.000 1.239 54 F HN 0.069 8.590 8.300 0.229 -0.084 0.448 55 D N 5.678 125.571 120.400 -0.846 0.000 2.347 55 D HA 0.148 4.608 4.640 -0.552 -0.151 0.235 55 D C -0.972 174.879 176.300 -0.748 0.000 1.149 55 D CA -1.265 52.321 54.000 -0.689 0.000 0.850 55 D CB -0.179 40.303 40.800 -0.530 0.000 1.061 55 D HN -0.007 7.759 8.370 -1.007 0.000 0.487 56 S N 2.628 118.138 115.700 -0.317 0.000 2.584 56 S HA 0.023 4.471 4.470 -0.038 0.000 0.273 56 S C 0.002 174.559 174.600 -0.072 0.000 1.311 56 S CA -0.456 57.702 58.200 -0.070 0.000 1.034 56 S CB 1.091 64.380 63.200 0.147 0.000 0.939 56 S HN -0.193 7.985 8.310 -0.220 0.000 0.513 57 E N 3.708 123.900 120.200 -0.013 0.000 2.306 57 E HA 0.079 4.409 4.350 -0.034 0.000 0.201 57 E C -0.610 176.007 176.600 0.028 0.000 0.874 57 E CA 0.722 57.115 56.400 -0.012 0.000 0.972 57 E CB 0.819 30.506 29.700 -0.022 0.000 0.957 57 E HN 0.416 8.801 8.360 0.043 0.000 0.492 58 E N 0.526 120.765 120.200 0.065 0.000 2.404 58 E HA 0.062 4.444 4.350 0.054 0.000 0.261 58 E C -1.275 175.367 176.600 0.069 0.000 1.074 58 E CA -1.292 55.153 56.400 0.075 0.000 0.917 58 E CB -0.280 29.491 29.700 0.119 0.000 0.965 58 E HN -0.191 8.221 8.360 0.087 0.000 0.433 59 P HA -0.033 4.411 4.420 0.040 0.000 0.229 59 P C -1.143 176.179 177.300 0.035 0.000 1.160 59 P CA 0.714 63.837 63.100 0.038 0.000 0.777 59 P CB 0.448 32.163 31.700 0.024 0.000 0.814 60 L N -1.116 120.128 121.223 0.034 0.000 2.325 60 L HA 0.146 4.476 4.340 -0.016 0.000 0.279 60 L C -0.481 176.398 176.870 0.014 0.000 1.054 60 L CA -0.368 54.468 54.840 -0.006 0.000 0.804 60 L CB 0.830 42.851 42.059 -0.063 0.000 1.200 60 L HN -0.701 7.515 8.230 0.051 0.045 0.436 61 Q N 1.121 120.912 119.800 -0.016 0.000 2.786 61 Q HA 0.213 4.567 4.340 0.023 0.000 0.240 61 Q C -0.104 175.818 176.000 -0.130 0.000 0.928 61 Q CA -0.544 55.265 55.803 0.009 0.000 0.721 61 Q CB 1.751 30.597 28.738 0.179 0.000 1.318 61 Q HN 0.220 8.465 8.270 -0.041 0.000 0.474 62 G N 2.433 111.049 108.800 -0.306 0.000 2.882 62 G HA2 0.460 4.279 3.960 -0.236 0.000 0.164 62 G HA3 0.460 4.214 3.960 -0.344 0.000 0.164 62 G C -2.173 172.380 174.900 -0.577 0.000 1.429 62 G CA -1.109 43.782 45.100 -0.348 0.000 1.059 62 G HN 0.009 8.106 8.290 -0.322 0.000 0.581 63 P HA 0.197 4.516 4.420 -0.414 -0.148 0.274 63 P C -1.703 175.211 177.300 -0.643 0.000 1.256 63 P CA -0.503 62.326 63.100 -0.451 0.000 0.795 63 P CB 1.399 32.986 31.700 -0.188 0.000 1.038 64 F N -3.460 116.476 119.950 -0.024 0.000 2.679 64 F HA 0.273 4.710 4.527 -0.150 0.000 0.341 64 F C -1.683 174.083 175.800 -0.057 0.000 1.095 64 F CA -1.493 56.455 58.000 -0.087 0.000 1.004 64 F CB 3.842 42.803 39.000 -0.064 0.000 1.388 64 F HN -0.378 7.912 8.300 -0.017 0.000 0.505 65 N N -1.626 117.108 118.700 0.056 0.000 2.369 65 N HA 0.635 5.744 4.740 0.316 -0.180 0.287 65 N C -1.762 173.850 175.510 0.170 0.000 1.067 65 N CA -0.314 52.818 53.050 0.138 0.000 0.888 65 N CB 4.261 42.704 38.487 -0.073 0.000 1.616 65 N HN -0.193 8.129 8.380 -0.097 0.000 0.482 66 F N -0.543 119.680 119.950 0.455 0.000 2.618 66 F HA 0.933 5.979 4.527 0.483 -0.229 0.332 66 F C -1.229 174.805 175.800 0.391 0.000 1.061 66 F CA -1.885 56.408 58.000 0.488 0.000 0.974 66 F CB 4.989 44.175 39.000 0.311 0.000 1.310 66 F HN -0.275 8.495 8.300 0.783 0.000 0.491 67 R N -3.234 117.441 120.500 0.291 0.000 2.880 67 R HA 0.244 4.557 4.340 -0.476 -0.258 0.189 67 R C -1.146 175.052 176.300 -0.171 0.000 1.460 67 R CA -0.472 55.454 56.100 -0.289 0.000 1.164 67 R CB -0.064 29.756 30.300 -0.800 0.000 1.533 67 R HN -0.200 8.351 8.270 0.468 0.000 0.666 68 F N -1.103 119.068 119.950 0.368 0.000 2.646 68 F HA -0.034 4.686 4.527 0.173 -0.089 0.313 68 F C -1.393 174.459 175.800 0.087 0.000 1.256 68 F CA -0.705 57.429 58.000 0.224 0.000 1.354 68 F CB 0.174 39.339 39.000 0.274 0.000 1.159 68 F HN -0.126 8.096 8.300 -0.130 0.000 0.589 69 L N -0.792 120.676 121.223 0.409 0.000 2.725 69 L HA 0.271 4.748 4.340 0.229 0.000 0.270 69 L C -1.207 175.772 176.870 0.181 0.000 1.422 69 L CA -1.765 53.209 54.840 0.224 0.000 0.770 69 L CB -1.090 41.012 42.059 0.072 0.000 1.081 69 L HN 0.156 8.612 8.230 0.376 0.000 0.527 70 T N -1.771 112.925 114.554 0.237 0.000 2.772 70 T HA -0.337 4.116 4.350 -0.023 -0.116 0.268 70 T C 1.723 176.447 174.700 0.039 0.000 1.025 70 T CA 0.496 62.628 62.100 0.054 0.000 1.139 70 T CB 0.575 69.457 68.868 0.023 0.000 1.053 70 T HN -0.515 8.026 8.240 0.501 0.000 0.483 71 E N 6.137 126.338 120.200 0.002 0.000 2.171 71 E HA -0.421 3.932 4.350 0.005 0.000 0.197 71 E C 0.987 177.591 176.600 0.007 0.000 0.997 71 E CA 2.727 59.128 56.400 0.001 0.000 0.810 71 E CB -0.490 29.204 29.700 -0.010 0.000 0.738 71 E HN 0.386 8.734 8.360 -0.020 0.000 0.467 72 K N -2.001 118.404 120.400 0.009 0.000 2.147 72 K HA -0.140 4.185 4.320 0.008 0.000 0.205 72 K C 0.557 177.174 176.600 0.029 0.000 1.049 72 K CA 0.376 56.673 56.287 0.016 0.000 0.936 72 K CB 0.401 32.913 32.500 0.019 0.000 0.722 72 K HN -0.330 7.891 8.250 -0.000 0.029 0.446 73 G N -0.972 107.855 108.800 0.044 0.000 2.919 73 G HA2 -0.328 3.686 3.960 0.045 0.000 0.225 73 G HA3 -0.328 3.651 3.960 0.031 0.000 0.225 73 G C -1.374 173.565 174.900 0.065 0.000 1.117 73 G CA -0.247 44.881 45.100 0.046 0.000 1.033 73 G HN -0.039 8.132 8.290 0.053 0.151 0.532 74 M N -0.177 119.491 119.600 0.113 0.000 2.234 74 M HA 0.103 4.636 4.480 0.088 0.000 0.267 74 M C -2.054 174.385 176.300 0.232 0.000 1.022 74 M CA -0.012 55.374 55.300 0.143 0.000 0.993 74 M CB 3.022 35.720 32.600 0.162 0.000 1.836 74 M HN -0.414 7.957 8.290 0.136 0.000 0.479 75 K N 1.628 122.084 120.400 0.093 0.000 2.288 75 K HA 0.514 5.002 4.320 0.059 -0.132 0.234 75 K C -0.598 175.892 176.600 -0.184 0.000 1.037 75 K CA -1.749 54.520 56.287 -0.031 0.000 0.914 75 K CB 2.068 34.491 32.500 -0.127 0.000 1.197 75 K HN 0.042 8.314 8.250 0.037 0.000 0.471 76 N N -1.888 116.519 118.700 -0.487 0.000 4.937 76 N HA 0.032 4.497 4.740 -0.458 0.000 0.165 76 N C -2.115 172.660 175.510 -1.225 0.000 1.017 76 N CA 0.185 52.840 53.050 -0.659 0.000 1.167 76 N CB 2.007 40.214 38.487 -0.467 0.000 1.558 76 N HN 0.290 8.320 8.380 -0.583 0.000 0.908 77 V N 1.505 120.898 119.914 -0.867 0.000 2.881 77 V HA 0.401 4.297 4.120 -0.682 -0.185 0.303 77 V C -0.027 175.554 176.094 -0.855 0.000 1.070 77 V CA 0.517 62.396 62.300 -0.702 0.000 1.074 77 V CB 0.732 32.423 31.823 -0.221 0.000 1.012 77 V HN 0.304 8.150 8.190 -0.573 0.000 0.482 78 F N 4.299 124.370 119.950 0.201 0.000 2.562 78 F HA 0.179 4.805 4.527 0.165 0.000 0.319 78 F C -1.859 174.074 175.800 0.221 0.000 1.154 78 F CA -1.116 57.016 58.000 0.221 0.000 0.931 78 F CB 3.008 42.202 39.000 0.322 0.000 1.198 78 F HN 0.300 8.712 8.300 0.188 0.000 0.444 79 D N 1.535 122.118 120.400 0.303 0.000 2.228 79 D HA 0.354 5.334 4.640 0.183 -0.230 0.247 79 D C 0.289 176.695 176.300 0.176 0.000 0.995 79 D CA -0.998 53.119 54.000 0.195 0.000 0.903 79 D CB 2.117 42.989 40.800 0.121 0.000 1.205 79 D HN 0.005 8.545 8.370 0.283 0.000 0.459 80 D N -0.195 120.276 120.400 0.119 0.000 2.837 80 D HA -0.371 4.300 4.640 0.053 0.000 0.230 80 D C -0.622 175.763 176.300 0.141 0.000 1.152 80 D CA 1.688 55.745 54.000 0.096 0.000 0.736 80 D CB -0.784 40.066 40.800 0.084 0.000 1.084 80 D HN 0.290 8.712 8.370 0.088 0.000 0.429 81 V N -3.577 116.447 119.914 0.184 0.000 2.214 81 V HA -0.284 3.974 4.120 0.230 0.000 0.244 81 V C 0.531 176.753 176.094 0.214 0.000 1.045 81 V CA 2.868 65.293 62.300 0.208 0.000 0.993 81 V CB 0.359 32.282 31.823 0.167 0.000 0.633 81 V HN -0.533 7.747 8.190 0.192 0.025 0.449 82 V N -1.177 118.853 119.914 0.194 0.000 2.546 82 V HA 0.279 4.469 4.120 0.116 0.000 0.284 82 V C -1.111 174.971 176.094 -0.020 0.000 1.050 82 V CA -2.901 59.468 62.300 0.114 0.000 0.981 82 V CB -0.466 31.501 31.823 0.239 0.000 0.990 82 V HN -0.402 7.925 8.190 0.227 0.000 0.474 83 P HA 0.258 4.642 4.420 -0.060 0.000 0.302 83 P C 0.787 178.046 177.300 -0.069 0.000 1.301 83 P CA -0.916 62.118 63.100 -0.109 0.000 0.745 83 P CB 1.030 32.628 31.700 -0.169 0.000 1.331 84 E N -1.045 119.109 120.200 -0.076 0.000 2.014 84 E HA -0.242 4.056 4.350 -0.087 0.000 0.190 84 E C 1.809 178.350 176.600 -0.097 0.000 0.980 84 E CA 2.620 58.972 56.400 -0.080 0.000 0.807 84 E CB -0.060 29.589 29.700 -0.086 0.000 0.770 84 E HN 0.173 8.487 8.360 -0.076 0.000 0.451 85 K N 0.295 120.611 120.400 -0.139 0.000 2.997 85 K HA 0.059 4.176 4.320 -0.337 0.000 0.249 85 K C -0.996 175.442 176.600 -0.270 0.000 1.284 85 K CA -1.768 54.378 56.287 -0.236 0.000 1.245 85 K CB -1.761 30.645 32.500 -0.156 0.000 1.670 85 K HN 0.057 8.241 8.250 -0.109 0.000 0.385 86 Y N -1.565 118.639 120.300 -0.159 0.000 2.788 86 Y HA -0.100 4.158 4.550 -0.486 0.000 0.341 86 Y C -0.294 175.578 175.900 -0.047 0.000 1.258 86 Y CA -1.112 56.832 58.100 -0.260 0.000 1.503 86 Y CB 0.078 38.383 38.460 -0.258 0.000 1.325 86 Y HN -0.602 7.513 8.280 -0.156 0.072 0.614 87 T N 4.324 119.022 114.554 0.241 0.000 2.833 87 T HA 0.121 4.551 4.350 0.134 0.000 0.297 87 T C -1.000 173.919 174.700 0.365 0.000 1.015 87 T CA -0.974 61.271 62.100 0.242 0.000 0.963 87 T CB 0.809 69.781 68.868 0.173 0.000 0.955 87 T HN -0.075 8.334 8.240 0.283 0.000 0.449 88 I N 6.120 126.888 120.570 0.330 0.000 2.948 88 I HA -0.422 4.048 4.170 0.305 -0.117 0.284 88 I C 0.858 177.080 176.117 0.174 0.000 1.181 88 I CA 1.483 62.941 61.300 0.264 0.000 1.372 88 I CB -0.761 37.363 38.000 0.208 0.000 1.443 88 I HN 0.520 8.914 8.210 0.306 0.000 0.554 89 G N 4.450 113.344 108.800 0.157 0.000 2.370 89 G HA2 -0.161 3.825 3.960 0.044 0.000 0.225 89 G HA3 -0.161 3.844 3.960 0.075 0.000 0.225 89 G C -1.782 173.140 174.900 0.038 0.000 1.109 89 G CA -0.135 45.011 45.100 0.076 0.000 0.871 89 G HN 0.167 8.576 8.290 0.198 0.000 0.498 90 A N -1.492 121.307 122.820 -0.036 0.000 2.467 90 A HA 0.389 4.607 4.320 -0.169 0.000 0.301 90 A C -2.811 174.428 177.584 -0.574 0.000 1.126 90 A CA 0.047 51.933 52.037 -0.252 0.000 0.632 90 A CB 1.553 20.437 19.000 -0.193 0.000 1.331 90 A HN -0.336 7.814 8.150 0.001 0.000 0.482 91 T N -0.169 113.931 114.554 -0.756 0.000 2.829 91 T HA 0.341 4.513 4.350 -0.485 -0.113 0.280 91 T C -1.278 172.927 174.700 -0.825 0.000 0.999 91 T CA -0.626 61.099 62.100 -0.625 0.000 0.983 91 T CB 1.159 69.872 68.868 -0.258 0.000 0.968 91 T HN -0.016 7.862 8.240 -0.603 0.000 0.446 92 Y N 4.592 124.951 120.300 0.099 0.000 2.317 92 Y HA 0.103 4.709 4.550 0.094 0.000 0.325 92 Y C -2.097 173.887 175.900 0.140 0.000 1.066 92 Y CA -0.655 57.510 58.100 0.108 0.000 1.203 92 Y CB 1.123 39.650 38.460 0.112 0.000 1.127 92 Y HN 0.150 8.374 8.280 -0.092 0.000 0.451 93 A N 2.356 125.321 122.820 0.241 0.000 2.415 93 A HA 0.162 4.634 4.320 0.254 0.000 0.294 93 A C -2.602 175.075 177.584 0.154 0.000 1.019 93 A CA -0.729 51.446 52.037 0.231 0.000 0.603 93 A CB 0.374 19.567 19.000 0.320 0.000 1.382 93 A HN -0.291 7.978 8.150 0.199 0.000 0.483 94 P HA 0.000 4.497 4.420 0.129 0.000 0.216 94 P CA 0.000 63.183 63.100 0.138 0.000 0.800 94 P CB 0.000 31.845 31.700 0.241 0.000 0.726