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 2pq4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMHTNWQV CSLVVQAKSE RISDISTQLN AFPGCEVAVS DAPSGQLIVV DATA SEQUENCE VEAEDSETLI QTIESVRNVE GVLAVSLVYH QQEEQGEETP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.951 3.960 -0.016 0.000 0.244 1 G C 0.000 174.891 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 2 S N -0.507 115.203 115.700 0.016 0.000 3.238 2 S HA -0.333 4.170 4.470 0.055 0.000 0.635 2 S C -1.219 173.462 174.600 0.135 0.000 2.771 2 S CA 0.493 58.725 58.200 0.054 0.000 2.973 2 S CB 0.349 63.558 63.200 0.015 0.000 0.332 2 S HN 0.055 8.375 8.310 0.017 0.000 1.788 3 H N 1.142 120.167 119.070 -0.075 0.000 2.668 3 H HA 0.149 4.634 4.556 -0.119 0.000 0.303 3 H C -0.756 174.508 175.328 -0.106 0.000 1.074 3 H CA 0.544 56.537 56.048 -0.091 0.000 1.406 3 H CB 0.228 29.962 29.762 -0.046 0.000 1.442 3 H HN -0.037 8.334 8.280 0.152 0.000 0.482 4 M N 6.109 125.622 119.600 -0.145 0.000 2.719 4 M HA 0.027 4.497 4.480 -0.017 0.000 0.149 4 M C -2.598 173.619 176.300 -0.139 0.000 0.965 4 M CA 0.448 55.687 55.300 -0.101 0.000 0.745 4 M CB 0.052 32.606 32.600 -0.078 0.000 3.178 4 M HN 0.420 8.515 8.290 -0.324 0.000 0.333 5 H N 2.516 121.571 119.070 -0.026 0.000 2.934 5 H HA 0.398 4.951 4.556 -0.006 0.000 0.340 5 H C -1.281 174.028 175.328 -0.031 0.000 1.008 5 H CA -0.133 55.898 56.048 -0.029 0.000 1.317 5 H CB 1.805 31.529 29.762 -0.063 0.000 1.670 5 H HN -0.022 8.285 8.280 0.046 0.000 0.516 6 T N 0.365 114.994 114.554 0.124 0.000 3.767 6 T HA 0.204 4.535 4.350 -0.032 0.000 0.360 6 T C -1.784 172.945 174.700 0.048 0.000 1.181 6 T CA 0.099 62.213 62.100 0.024 0.000 1.110 6 T CB 2.158 71.038 68.868 0.020 0.000 1.201 6 T HN 0.019 8.359 8.240 0.166 0.000 0.474 7 N N 3.424 122.113 118.700 -0.019 0.000 2.647 7 N HA 0.265 5.206 4.740 0.335 0.000 0.266 7 N C -1.193 174.325 175.510 0.012 0.000 1.373 7 N CA 0.332 53.459 53.050 0.129 0.000 0.807 7 N CB 2.680 41.227 38.487 0.100 0.000 1.513 7 N HN -0.024 8.298 8.380 -0.098 0.000 0.505 8 W N 0.351 121.655 121.300 0.007 0.000 3.096 8 W HA 0.175 4.834 4.660 -0.001 0.000 0.271 8 W C -0.291 176.232 176.519 0.007 0.000 0.983 8 W CA 0.985 58.333 57.345 0.005 0.000 1.978 8 W CB 0.393 29.859 29.460 0.011 0.000 1.175 8 W HN 0.255 8.849 8.180 0.690 0.000 0.559 9 Q N -1.342 118.636 119.800 0.296 0.000 2.313 9 Q HA 0.236 4.662 4.340 0.143 0.000 0.255 9 Q C -2.494 173.596 176.000 0.151 0.000 0.944 9 Q CA -0.210 55.700 55.803 0.178 0.000 0.881 9 Q CB 2.951 31.788 28.738 0.164 0.000 1.375 9 Q HN -0.446 8.035 8.270 0.352 0.000 0.422 10 V N 4.036 124.036 119.914 0.142 0.000 3.036 10 V HA 0.688 5.072 4.120 0.110 -0.198 0.288 10 V C -2.758 173.422 176.094 0.143 0.000 1.407 10 V CA -0.698 61.678 62.300 0.127 0.000 0.983 10 V CB 3.343 35.239 31.823 0.122 0.000 1.128 10 V HN 0.049 8.328 8.190 0.149 0.000 0.439 11 C N 3.206 122.585 119.300 0.132 0.000 3.285 11 C HA 0.600 5.239 4.460 0.233 -0.039 0.320 11 C C -1.941 173.162 174.990 0.189 0.000 1.411 11 C CA -3.336 55.784 59.018 0.170 0.000 1.429 11 C CB 3.856 31.625 27.740 0.049 0.000 1.812 11 C HN 0.076 8.370 8.230 0.107 0.000 0.454 12 S N -0.451 115.420 115.700 0.284 0.000 2.433 12 S HA 0.252 4.749 4.470 0.045 0.000 0.310 12 S C -1.170 173.455 174.600 0.042 0.000 1.097 12 S CA -0.052 58.198 58.200 0.084 0.000 1.103 12 S CB 0.483 63.599 63.200 -0.141 0.000 0.992 12 S HN -0.037 8.582 8.310 0.514 0.000 0.469 13 L N 5.938 127.166 121.223 0.008 0.000 2.317 13 L HA 0.184 4.526 4.340 0.003 0.000 0.281 13 L C -1.499 175.357 176.870 -0.024 0.000 1.024 13 L CA -0.587 54.251 54.840 -0.004 0.000 0.810 13 L CB 2.285 44.342 42.059 -0.004 0.000 1.240 13 L HN 0.980 9.097 8.230 0.004 0.115 0.427 14 V N 5.017 124.917 119.914 -0.024 0.000 2.320 14 V HA 0.212 4.471 4.120 -0.039 -0.162 0.265 14 V C -0.592 175.485 176.094 -0.028 0.000 1.048 14 V CA -1.025 61.256 62.300 -0.031 0.000 0.865 14 V CB -0.568 31.238 31.823 -0.029 0.000 1.043 14 V HN 0.060 8.132 8.190 -0.016 0.108 0.474 15 V N 8.820 128.715 119.914 -0.032 0.000 2.508 15 V HA -0.117 3.985 4.120 -0.029 0.000 0.281 15 V C -1.601 174.476 176.094 -0.030 0.000 1.041 15 V CA -0.065 62.216 62.300 -0.032 0.000 1.016 15 V CB -0.296 31.502 31.823 -0.041 0.000 0.984 15 V HN 0.182 8.350 8.190 -0.036 0.000 0.478 16 Q N 7.792 127.577 119.800 -0.025 0.000 2.372 16 Q HA 0.224 4.550 4.340 -0.023 0.000 0.259 16 Q C -2.086 173.901 176.000 -0.023 0.000 0.993 16 Q CA -1.173 54.617 55.803 -0.023 0.000 0.854 16 Q CB 1.657 30.384 28.738 -0.018 0.000 1.231 16 Q HN 0.144 8.400 8.270 -0.024 0.000 0.462 17 A N 5.740 128.546 122.820 -0.024 0.000 2.569 17 A HA 0.824 5.332 4.320 -0.021 -0.200 0.290 17 A C -2.406 175.165 177.584 -0.020 0.000 1.136 17 A CA -1.623 50.401 52.037 -0.023 0.000 0.710 17 A CB 4.171 23.154 19.000 -0.028 0.000 1.303 17 A HN 0.910 9.046 8.150 -0.024 0.000 0.413 18 K N 0.059 120.448 120.400 -0.018 0.000 2.591 18 K HA -0.225 4.087 4.320 -0.014 0.000 0.280 18 K C 1.738 178.328 176.600 -0.017 0.000 0.964 18 K CA 1.307 57.584 56.287 -0.016 0.000 1.014 18 K CB 0.797 33.288 32.500 -0.015 0.000 0.877 18 K HN -0.008 8.231 8.250 -0.018 0.000 0.502 19 S N 4.065 119.756 115.700 -0.015 0.000 2.372 19 S HA -0.411 4.049 4.470 -0.016 0.000 0.227 19 S C 1.824 176.415 174.600 -0.016 0.000 1.044 19 S CA 3.911 62.102 58.200 -0.015 0.000 1.050 19 S CB 0.025 63.217 63.200 -0.013 0.000 0.901 19 S HN 0.675 8.977 8.310 -0.013 0.000 0.447 20 E N -1.907 118.284 120.200 -0.015 0.000 2.474 20 E HA 0.029 4.369 4.350 -0.015 0.000 0.194 20 E C 1.597 178.186 176.600 -0.018 0.000 1.041 20 E CA 0.670 57.061 56.400 -0.015 0.000 0.874 20 E CB -0.481 29.212 29.700 -0.012 0.000 0.914 20 E HN 0.321 8.672 8.360 -0.014 0.000 0.498 21 R N -0.237 120.251 120.500 -0.019 0.000 2.057 21 R HA -0.137 4.190 4.340 -0.021 0.000 0.229 21 R C 2.454 178.737 176.300 -0.029 0.000 1.136 21 R CA 1.661 57.748 56.100 -0.023 0.000 0.952 21 R CB -0.161 30.126 30.300 -0.022 0.000 0.848 21 R HN -0.302 7.756 8.270 -0.018 0.202 0.430 22 I N -2.821 117.732 120.570 -0.029 0.000 2.208 22 I HA -0.479 3.666 4.170 -0.042 0.000 0.245 22 I C 1.597 177.692 176.117 -0.036 0.000 1.097 22 I CA 4.231 65.509 61.300 -0.036 0.000 1.363 22 I CB -0.954 37.026 38.000 -0.032 0.000 1.051 22 I HN -0.048 8.147 8.210 -0.026 0.000 0.413 23 S N -0.645 115.037 115.700 -0.029 0.000 2.374 23 S HA -0.373 4.080 4.470 -0.027 0.000 0.227 23 S C 2.147 176.729 174.600 -0.030 0.000 1.037 23 S CA 3.668 61.852 58.200 -0.027 0.000 1.024 23 S CB -0.631 62.557 63.200 -0.020 0.000 0.861 23 S HN -0.186 8.103 8.310 -0.026 0.005 0.456 24 D N 0.848 121.229 120.400 -0.031 0.000 2.085 24 D HA -0.156 4.468 4.640 -0.027 0.000 0.199 24 D C 2.317 178.587 176.300 -0.050 0.000 0.981 24 D CA 3.181 57.161 54.000 -0.033 0.000 0.834 24 D CB 0.434 41.218 40.800 -0.027 0.000 0.992 24 D HN -0.515 7.736 8.370 -0.028 0.102 0.457 25 I N -3.231 117.304 120.570 -0.058 0.000 2.277 25 I HA -0.218 3.890 4.170 -0.103 0.000 0.243 25 I C 1.899 177.954 176.117 -0.104 0.000 1.094 25 I CA 3.315 64.562 61.300 -0.088 0.000 1.393 25 I CB -0.227 37.727 38.000 -0.077 0.000 1.078 25 I HN -0.087 8.094 8.210 -0.048 0.000 0.417 26 S N 0.392 116.045 115.700 -0.078 0.000 2.359 26 S HA -0.414 4.005 4.470 -0.086 0.000 0.223 26 S C 1.948 176.502 174.600 -0.077 0.000 1.039 26 S CA 3.894 62.048 58.200 -0.076 0.000 1.042 26 S CB -0.610 62.558 63.200 -0.054 0.000 0.915 26 S HN 0.132 8.297 8.310 -0.063 0.107 0.439 27 T N 1.238 115.757 114.554 -0.060 0.000 2.778 27 T HA -0.351 3.977 4.350 -0.037 0.000 0.269 27 T C 2.108 176.772 174.700 -0.061 0.000 1.050 27 T CA 3.529 65.601 62.100 -0.046 0.000 1.137 27 T CB -0.132 68.717 68.868 -0.032 0.000 0.860 27 T HN -0.618 7.590 8.240 -0.053 0.000 0.468 28 Q N 0.731 120.471 119.800 -0.099 0.000 2.084 28 Q HA -0.304 3.990 4.340 -0.076 0.000 0.202 28 Q C 2.695 178.545 176.000 -0.251 0.000 0.978 28 Q CA 3.348 59.057 55.803 -0.155 0.000 0.844 28 Q CB -0.436 28.172 28.738 -0.216 0.000 0.898 28 Q HN -0.696 7.389 8.270 -0.099 0.126 0.426 29 L N -1.786 119.278 121.223 -0.266 0.000 2.081 29 L HA -0.358 3.721 4.340 -0.435 0.000 0.212 29 L C 1.924 178.753 176.870 -0.068 0.000 1.080 29 L CA 2.968 57.661 54.840 -0.245 0.000 0.754 29 L CB -1.457 40.510 42.059 -0.152 0.000 0.893 29 L HN -0.230 7.785 8.230 -0.217 0.085 0.433 30 N N -2.346 116.333 118.700 -0.034 0.000 2.309 30 N HA -0.298 4.516 4.740 0.027 -0.057 0.182 30 N C 0.687 176.241 175.510 0.074 0.000 1.018 30 N CA 2.409 55.471 53.050 0.021 0.000 0.876 30 N CB 0.157 38.646 38.487 0.004 0.000 0.972 30 N HN -0.652 7.581 8.380 -0.059 0.111 0.434 31 A N -0.576 122.304 122.820 0.099 0.000 2.014 31 A HA -0.102 4.290 4.320 0.119 0.000 0.218 31 A C 0.621 178.402 177.584 0.330 0.000 1.163 31 A CA 1.324 53.470 52.037 0.182 0.000 0.652 31 A CB 0.131 19.246 19.000 0.192 0.000 0.808 31 A HN -0.380 7.630 8.150 0.040 0.164 0.449 32 F N -1.786 118.161 119.950 -0.006 0.000 2.450 32 F HA 0.064 4.586 4.527 -0.009 0.000 0.339 32 F C -1.308 174.487 175.800 -0.009 0.000 1.146 32 F CA -2.621 55.375 58.000 -0.008 0.000 1.267 32 F CB -0.633 38.362 39.000 -0.008 0.000 1.178 32 F HN -0.867 7.551 8.300 0.408 0.127 0.585 33 P HA 0.004 4.442 4.420 0.031 0.000 0.213 33 P C 0.253 177.584 177.300 0.052 0.000 1.169 33 P CA 1.313 64.429 63.100 0.026 0.000 0.885 33 P CB 0.493 32.166 31.700 -0.046 0.000 0.779 34 G N -1.682 107.152 108.800 0.056 0.000 2.453 34 G HA2 -0.163 3.816 3.960 0.031 0.000 0.215 34 G HA3 -0.163 3.832 3.960 0.059 0.000 0.215 34 G C -0.013 174.942 174.900 0.092 0.000 1.201 34 G CA 0.278 45.414 45.100 0.060 0.000 0.784 34 G HN -0.028 8.284 8.290 0.037 0.000 0.545 35 C N 1.068 120.456 119.300 0.146 0.000 2.644 35 C HA 0.053 4.721 4.460 0.070 -0.166 0.417 35 C C -0.624 174.417 174.990 0.086 0.000 1.304 35 C CA 1.314 60.394 59.018 0.103 0.000 2.035 35 C CB 1.555 29.351 27.740 0.094 0.000 2.673 35 C HN -0.193 8.170 8.230 0.220 0.000 0.602 36 E N 4.727 124.955 120.200 0.045 0.000 2.343 36 E HA 0.242 4.714 4.350 0.041 -0.098 0.286 36 E C -1.984 174.621 176.600 0.008 0.000 0.915 36 E CA -0.892 55.528 56.400 0.034 0.000 0.784 36 E CB 4.500 34.225 29.700 0.042 0.000 1.251 36 E HN 0.714 8.995 8.360 0.033 0.100 0.407 37 V N 4.798 124.710 119.914 -0.004 0.000 2.479 37 V HA -0.199 4.030 4.120 -0.026 -0.125 0.281 37 V C -0.172 175.911 176.094 -0.017 0.000 1.031 37 V CA 2.220 64.508 62.300 -0.019 0.000 1.038 37 V CB -0.830 30.979 31.823 -0.022 0.000 0.981 37 V HN 0.565 8.756 8.190 0.001 0.000 0.478 38 A N 9.034 131.836 122.820 -0.030 0.000 1.887 38 A HA 0.210 4.517 4.320 -0.021 0.000 0.210 38 A C -0.429 177.129 177.584 -0.043 0.000 1.221 38 A CA 1.898 53.914 52.037 -0.036 0.000 0.635 38 A CB 0.857 19.820 19.000 -0.061 0.000 0.881 38 A HN 0.663 8.690 8.150 -0.038 0.100 0.456 39 V N 0.553 120.434 119.914 -0.055 0.000 2.444 39 V HA 0.231 4.327 4.120 -0.041 0.000 0.294 39 V C -1.702 174.368 176.094 -0.041 0.000 1.022 39 V CA -2.097 60.173 62.300 -0.050 0.000 0.850 39 V CB 1.217 32.999 31.823 -0.068 0.000 0.992 39 V HN -0.703 7.449 8.190 -0.063 0.000 0.426 40 S N 7.632 123.313 115.700 -0.032 0.000 2.474 40 S HA 0.216 4.668 4.470 -0.031 0.000 0.320 40 S C -1.114 173.471 174.600 -0.025 0.000 1.067 40 S CA -0.719 57.464 58.200 -0.028 0.000 1.127 40 S CB 0.658 63.845 63.200 -0.022 0.000 0.971 40 S HN 0.430 8.723 8.310 -0.028 0.000 0.472 41 D N 5.845 126.229 120.400 -0.027 0.000 2.671 41 D HA 0.135 4.763 4.640 -0.020 0.000 0.232 41 D C -1.458 174.829 176.300 -0.021 0.000 1.114 41 D CA -0.284 53.702 54.000 -0.023 0.000 0.858 41 D CB 4.059 44.845 40.800 -0.025 0.000 1.544 41 D HN -0.263 8.089 8.370 -0.030 0.000 0.471 42 A N 0.323 123.133 122.820 -0.018 0.000 3.213 42 A HA 0.448 4.757 4.320 -0.018 0.000 0.308 42 A C -1.055 176.520 177.584 -0.015 0.000 1.177 42 A CA -2.900 49.127 52.037 -0.017 0.000 1.010 42 A CB -1.009 17.983 19.000 -0.015 0.000 1.092 42 A HN 0.181 8.321 8.150 -0.016 0.000 0.583 43 P HA -0.105 4.308 4.420 -0.012 0.000 0.218 43 P C -0.041 177.251 177.300 -0.013 0.000 1.152 43 P CA 1.296 64.388 63.100 -0.014 0.000 0.826 43 P CB 0.553 32.245 31.700 -0.015 0.000 0.790 44 S N -3.350 112.341 115.700 -0.014 0.000 2.998 44 S HA 0.043 4.506 4.470 -0.012 0.000 0.256 44 S C -0.823 173.769 174.600 -0.015 0.000 0.970 44 S CA -0.272 57.920 58.200 -0.013 0.000 1.238 44 S CB 0.388 63.580 63.200 -0.012 0.000 1.170 44 S HN -0.333 7.968 8.310 -0.016 0.000 0.663 45 G N 0.306 109.096 108.800 -0.016 0.000 2.140 45 G HA2 -0.254 3.695 3.960 -0.018 0.000 0.211 45 G HA3 -0.254 3.788 3.960 -0.017 -0.092 0.211 45 G C -2.080 172.807 174.900 -0.021 0.000 1.013 45 G CA 0.068 45.157 45.100 -0.018 0.000 0.705 45 G HN 0.194 8.474 8.290 -0.017 0.000 0.508 46 Q N -2.657 117.129 119.800 -0.022 0.000 2.347 46 Q HA 0.970 5.443 4.340 -0.027 -0.149 0.271 46 Q C -2.065 173.918 176.000 -0.030 0.000 1.064 46 Q CA -2.175 53.612 55.803 -0.026 0.000 0.800 46 Q CB 3.487 32.211 28.738 -0.024 0.000 1.304 46 Q HN -0.608 7.650 8.270 -0.021 0.000 0.438 47 L N 0.367 121.570 121.223 -0.034 0.000 2.323 47 L HA 0.425 4.743 4.340 -0.037 0.000 0.265 47 L C -1.527 175.317 176.870 -0.043 0.000 1.012 47 L CA -1.883 52.934 54.840 -0.038 0.000 0.820 47 L CB 4.258 46.294 42.059 -0.038 0.000 1.334 47 L HN -0.022 8.187 8.230 -0.035 0.000 0.427 48 I N -1.208 119.332 120.570 -0.050 0.000 2.315 48 I HA 0.283 4.566 4.170 -0.057 -0.147 0.291 48 I C -1.257 174.827 176.117 -0.054 0.000 1.006 48 I CA -0.376 60.887 61.300 -0.061 0.000 1.265 48 I CB 0.996 38.944 38.000 -0.086 0.000 1.387 48 I HN 0.428 8.609 8.210 -0.049 0.000 0.475 49 V N 8.714 128.601 119.914 -0.044 0.000 2.577 49 V HA 0.636 4.940 4.120 -0.029 -0.202 0.303 49 V C -2.128 173.959 176.094 -0.012 0.000 1.042 49 V CA -2.553 59.729 62.300 -0.030 0.000 0.872 49 V CB 4.195 35.997 31.823 -0.036 0.000 0.998 49 V HN 1.039 9.094 8.190 -0.042 0.109 0.423 50 V N 6.597 126.513 119.914 0.003 0.000 2.617 50 V HA 0.983 5.326 4.120 0.043 -0.198 0.298 50 V C -2.171 173.950 176.094 0.045 0.000 1.048 50 V CA -2.556 59.765 62.300 0.035 0.000 0.964 50 V CB 2.121 33.973 31.823 0.049 0.000 1.004 50 V HN 1.049 9.158 8.190 -0.000 0.082 0.466 51 V N 2.806 122.754 119.914 0.056 0.000 2.760 51 V HA 0.586 4.883 4.120 0.062 -0.140 0.309 51 V C -2.084 174.049 176.094 0.065 0.000 1.077 51 V CA -3.057 59.279 62.300 0.059 0.000 0.910 51 V CB 3.044 34.898 31.823 0.051 0.000 1.008 51 V HN -0.019 8.209 8.190 0.063 0.000 0.424 52 E N 6.345 126.581 120.200 0.060 0.000 2.256 52 E HA 0.866 5.396 4.350 0.075 -0.134 0.267 52 E C -2.102 174.518 176.600 0.034 0.000 0.892 52 E CA -2.071 54.364 56.400 0.058 0.000 0.775 52 E CB 3.698 33.431 29.700 0.055 0.000 1.207 52 E HN -0.459 7.821 8.360 0.056 0.114 0.420 53 A N 0.805 123.646 122.820 0.036 0.000 2.557 53 A HA 0.178 4.487 4.320 -0.019 0.000 0.292 53 A C -1.008 176.587 177.584 0.019 0.000 1.139 53 A CA -0.548 51.495 52.037 0.011 0.000 0.665 53 A CB 2.147 21.162 19.000 0.026 0.000 1.285 53 A HN -0.309 7.878 8.150 0.062 0.000 0.433 54 E N -1.297 118.903 120.200 -0.000 0.000 2.086 54 E HA -0.343 4.011 4.350 0.007 0.000 0.200 54 E C -0.211 176.440 176.600 0.084 0.000 1.012 54 E CA 2.657 59.073 56.400 0.026 0.000 0.812 54 E CB 0.316 30.023 29.700 0.013 0.000 0.743 54 E HN 0.315 8.666 8.360 -0.015 0.000 0.453 55 D N -6.513 113.928 120.400 0.068 0.000 2.838 55 D HA 0.228 4.928 4.640 0.100 0.000 0.334 55 D C -0.273 176.067 176.300 0.068 0.000 1.315 55 D CA -0.549 53.498 54.000 0.079 0.000 0.917 55 D CB 2.436 43.277 40.800 0.067 0.000 1.435 55 D HN -0.179 8.220 8.370 0.049 0.001 0.517 56 S N 0.640 116.381 115.700 0.068 0.000 2.368 56 S HA -0.321 4.189 4.470 0.066 0.000 0.225 56 S C 1.624 176.250 174.600 0.044 0.000 1.030 56 S CA 4.095 62.331 58.200 0.061 0.000 0.999 56 S CB -0.241 62.998 63.200 0.065 0.000 0.844 56 S HN 0.246 8.598 8.310 0.070 0.000 0.459 57 E N -0.831 119.393 120.200 0.039 0.000 2.086 57 E HA -0.280 4.086 4.350 0.027 0.000 0.200 57 E C 2.555 179.172 176.600 0.028 0.000 1.012 57 E CA 3.582 60.000 56.400 0.030 0.000 0.812 57 E CB -0.507 29.209 29.700 0.028 0.000 0.743 57 E HN 0.568 8.953 8.360 0.042 0.000 0.453 58 T N -2.415 112.157 114.554 0.031 0.000 2.904 58 T HA -0.195 4.169 4.350 0.024 0.000 0.267 58 T C 1.749 176.469 174.700 0.033 0.000 1.059 58 T CA 2.855 64.972 62.100 0.028 0.000 1.137 58 T CB 0.038 68.920 68.868 0.024 0.000 0.879 58 T HN -0.807 7.454 8.240 0.035 -0.000 0.467 59 L N 1.866 123.112 121.223 0.038 0.000 2.046 59 L HA -0.283 4.083 4.340 0.043 0.000 0.208 59 L C 1.987 178.875 176.870 0.031 0.000 1.077 59 L CA 3.955 58.819 54.840 0.040 0.000 0.747 59 L CB 0.039 42.126 42.059 0.047 0.000 0.896 59 L HN -0.380 7.788 8.230 0.042 0.088 0.432 60 I N -4.999 115.587 120.570 0.026 0.000 2.493 60 I HA -0.562 3.616 4.170 0.013 0.000 0.254 60 I C 1.346 177.475 176.117 0.019 0.000 1.160 60 I CA 3.023 64.334 61.300 0.018 0.000 1.445 60 I CB -0.624 37.385 38.000 0.016 0.000 1.086 60 I HN 0.100 8.327 8.210 0.029 0.000 0.433 61 Q N -0.027 119.787 119.800 0.024 0.000 2.077 61 Q HA -0.351 4.002 4.340 0.022 0.000 0.206 61 Q C 2.589 178.607 176.000 0.030 0.000 0.989 61 Q CA 3.444 59.263 55.803 0.026 0.000 0.853 61 Q CB -0.358 28.397 28.738 0.029 0.000 0.907 61 Q HN -0.307 7.851 8.270 0.026 0.128 0.418 62 T N 1.609 116.185 114.554 0.037 0.000 2.720 62 T HA -0.326 4.057 4.350 0.056 0.000 0.268 62 T C 2.034 176.743 174.700 0.014 0.000 1.037 62 T CA 3.743 65.866 62.100 0.039 0.000 1.144 62 T CB -0.866 68.029 68.868 0.045 0.000 0.864 62 T HN -0.544 7.718 8.240 0.038 0.001 0.444 63 I N 1.368 121.944 120.570 0.009 0.000 2.248 63 I HA -0.593 3.572 4.170 -0.009 0.000 0.248 63 I C 0.972 177.087 176.117 -0.003 0.000 1.107 63 I CA 3.450 64.748 61.300 -0.002 0.000 1.373 63 I CB -0.345 37.655 38.000 -0.000 0.000 1.055 63 I HN -0.631 7.497 8.210 0.014 0.090 0.418 64 E N -1.464 118.739 120.200 0.004 0.000 2.171 64 E HA -0.444 3.907 4.350 0.002 0.000 0.197 64 E C 2.602 179.201 176.600 -0.001 0.000 0.997 64 E CA 3.330 59.732 56.400 0.004 0.000 0.810 64 E CB -0.739 28.967 29.700 0.011 0.000 0.738 64 E HN -0.369 7.885 8.360 0.010 0.112 0.467 65 S N -0.878 114.820 115.700 -0.002 0.000 2.338 65 S HA -0.226 4.240 4.470 -0.007 0.000 0.218 65 S C 2.156 176.738 174.600 -0.032 0.000 1.032 65 S CA 3.368 61.559 58.200 -0.015 0.000 0.999 65 S CB -0.123 63.064 63.200 -0.023 0.000 0.905 65 S HN -0.107 8.070 8.310 0.003 0.135 0.439 66 V N -0.783 119.108 119.914 -0.038 0.000 2.343 66 V HA -0.404 3.684 4.120 -0.053 0.000 0.247 66 V C 0.874 176.951 176.094 -0.028 0.000 1.051 66 V CA 2.975 65.249 62.300 -0.042 0.000 1.036 66 V CB -0.215 31.582 31.823 -0.043 0.000 0.654 66 V HN -0.850 7.319 8.190 -0.036 0.000 0.451 67 R N -3.621 116.867 120.500 -0.020 0.000 2.075 67 R HA -0.316 4.015 4.340 -0.015 0.000 0.232 67 R C 1.629 177.922 176.300 -0.013 0.000 1.126 67 R CA 2.184 58.275 56.100 -0.014 0.000 0.963 67 R CB -0.561 29.733 30.300 -0.010 0.000 0.858 67 R HN 0.151 8.302 8.270 -0.018 0.108 0.435 68 N N -2.329 116.364 118.700 -0.011 0.000 2.409 68 N HA -0.126 4.610 4.740 -0.007 0.000 0.179 68 N C 0.481 175.984 175.510 -0.012 0.000 1.032 68 N CA 1.268 54.313 53.050 -0.009 0.000 0.898 68 N CB 0.766 39.250 38.487 -0.005 0.000 0.971 68 N HN -0.429 7.838 8.380 -0.011 0.106 0.441 69 V N 1.454 121.357 119.914 -0.019 0.000 2.485 69 V HA -0.200 3.908 4.120 -0.019 0.000 0.287 69 V C 1.182 177.265 176.094 -0.019 0.000 1.022 69 V CA 1.447 63.734 62.300 -0.022 0.000 1.067 69 V CB 0.301 32.104 31.823 -0.034 0.000 0.967 69 V HN -0.418 7.617 8.190 -0.021 0.142 0.479 70 E N 8.224 128.415 120.200 -0.016 0.000 2.070 70 E HA -0.334 4.009 4.350 -0.012 0.000 0.197 70 E C 1.291 177.881 176.600 -0.016 0.000 1.004 70 E CA 3.328 59.719 56.400 -0.014 0.000 0.805 70 E CB -0.337 29.357 29.700 -0.011 0.000 0.744 70 E HN 0.530 8.881 8.360 -0.015 0.000 0.451 71 G N -3.270 105.519 108.800 -0.019 0.000 2.507 71 G HA2 -0.227 3.723 3.960 -0.018 0.000 0.221 71 G HA3 -0.227 3.719 3.960 -0.024 0.000 0.221 71 G C -0.548 174.339 174.900 -0.022 0.000 1.119 71 G CA 1.078 46.166 45.100 -0.020 0.000 0.751 71 G HN -0.005 8.274 8.290 -0.019 0.000 0.574 72 V N 2.572 122.472 119.914 -0.023 0.000 2.427 72 V HA -0.109 4.163 4.120 -0.024 -0.167 0.268 72 V C -0.156 175.927 176.094 -0.018 0.000 1.046 72 V CA 0.413 62.699 62.300 -0.023 0.000 0.970 72 V CB -0.416 31.391 31.823 -0.026 0.000 1.001 72 V HN -0.604 7.434 8.190 -0.024 0.138 0.476 73 L N 3.018 124.232 121.223 -0.016 0.000 2.513 73 L HA 0.375 4.708 4.340 -0.012 0.000 0.222 73 L C -0.162 176.701 176.870 -0.012 0.000 1.096 73 L CA 0.064 54.896 54.840 -0.013 0.000 0.857 73 L CB 0.691 42.743 42.059 -0.012 0.000 1.026 73 L HN 0.560 8.683 8.230 -0.018 0.097 0.469 74 A N -2.705 120.106 122.820 -0.014 0.000 2.588 74 A HA 0.327 4.640 4.320 -0.011 0.000 0.290 74 A C -2.847 174.728 177.584 -0.015 0.000 1.136 74 A CA -0.213 51.816 52.037 -0.013 0.000 0.681 74 A CB 3.337 22.330 19.000 -0.012 0.000 1.282 74 A HN -0.217 7.924 8.150 -0.016 0.000 0.421 75 V N -0.811 119.095 119.914 -0.013 0.000 2.697 75 V HA 0.494 4.739 4.120 -0.018 -0.135 0.296 75 V C -1.993 174.094 176.094 -0.012 0.000 1.140 75 V CA -0.531 61.760 62.300 -0.015 0.000 0.921 75 V CB 3.096 34.910 31.823 -0.014 0.000 1.036 75 V HN 0.033 8.217 8.190 -0.011 0.000 0.438 76 S N 10.817 126.510 115.700 -0.013 0.000 2.542 76 S HA 0.369 4.834 4.470 -0.008 0.000 0.245 76 S C -1.501 173.094 174.600 -0.008 0.000 1.325 76 S CA -1.066 57.128 58.200 -0.009 0.000 1.176 76 S CB -0.014 63.181 63.200 -0.009 0.000 1.045 76 S HN 0.282 8.582 8.310 -0.015 0.000 0.481 77 L N 3.770 124.988 121.223 -0.008 0.000 2.272 77 L HA 0.422 4.825 4.340 0.002 -0.061 0.284 77 L C -1.007 175.862 176.870 -0.002 0.000 1.045 77 L CA -0.413 54.425 54.840 -0.003 0.000 0.842 77 L CB 0.144 42.197 42.059 -0.010 0.000 1.224 77 L HN 0.145 8.369 8.230 -0.010 0.000 0.430 78 V N 7.515 127.445 119.914 0.027 0.000 2.443 78 V HA 0.235 4.342 4.120 -0.021 0.000 0.272 78 V C -1.413 174.763 176.094 0.137 0.000 1.002 78 V CA -0.452 61.867 62.300 0.031 0.000 0.840 78 V CB 0.538 32.378 31.823 0.029 0.000 1.042 78 V HN 0.296 8.511 8.190 0.040 0.000 0.446 79 Y N 6.224 126.467 120.300 -0.095 0.000 2.226 79 Y HA 0.147 4.688 4.550 -0.015 0.000 0.314 79 Y C -2.327 173.543 175.900 -0.050 0.000 1.268 79 Y CA 0.428 58.501 58.100 -0.046 0.000 1.271 79 Y CB 1.377 39.823 38.460 -0.023 0.000 1.294 79 Y HN -0.285 7.980 8.280 -0.025 0.000 0.392 80 H N 9.083 127.871 119.070 -0.469 0.000 2.562 80 H HA 0.199 4.662 4.556 -0.154 0.000 0.314 80 H C -1.608 173.431 175.328 -0.482 0.000 1.079 80 H CA 0.332 56.184 56.048 -0.326 0.000 1.349 80 H CB 1.562 31.192 29.762 -0.221 0.000 1.432 80 H HN 0.498 8.551 8.280 -0.378 0.000 0.479 81 Q N 7.656 127.435 119.800 -0.034 0.000 2.394 81 Q HA 0.330 4.587 4.340 -0.139 0.000 0.261 81 Q C -2.328 173.682 176.000 0.017 0.000 1.023 81 Q CA -1.086 54.699 55.803 -0.030 0.000 0.720 81 Q CB 1.313 30.151 28.738 0.167 0.000 1.241 81 Q HN 0.198 8.543 8.270 0.125 0.000 0.483 82 Q N 2.206 121.977 119.800 -0.048 0.000 2.403 82 Q HA 0.068 4.405 4.340 -0.005 0.000 0.267 82 Q C -1.908 174.032 176.000 -0.100 0.000 0.991 82 Q CA -0.800 54.976 55.803 -0.046 0.000 0.906 82 Q CB 2.260 30.969 28.738 -0.049 0.000 1.422 82 Q HN -0.104 8.109 8.270 -0.094 0.000 0.400 83 E N 2.851 122.990 120.200 -0.102 0.000 2.115 83 E HA 0.132 4.387 4.350 -0.157 0.000 0.282 83 E C -0.410 176.122 176.600 -0.114 0.000 0.987 83 E CA 0.114 56.433 56.400 -0.135 0.000 0.797 83 E CB 0.468 30.076 29.700 -0.153 0.000 1.086 83 E HN 0.526 8.845 8.360 -0.069 0.000 0.397 84 E N 1.653 121.787 120.200 -0.110 0.000 1.555 84 E HA 0.022 4.313 4.350 -0.100 0.000 0.232 84 E C -0.392 176.153 176.600 -0.092 0.000 1.063 84 E CA 0.372 56.709 56.400 -0.105 0.000 1.393 84 E CB 0.184 29.812 29.700 -0.121 0.000 4.318 84 E HN 0.531 8.823 8.360 -0.113 0.000 0.821 85 Q N 0.959 120.701 119.800 -0.097 0.000 2.804 85 Q HA 0.170 4.468 4.340 -0.071 0.000 0.302 85 Q C -1.639 174.306 176.000 -0.091 0.000 0.885 85 Q CA -0.029 55.724 55.803 -0.084 0.000 0.759 85 Q CB 2.251 30.941 28.738 -0.080 0.000 1.465 85 Q HN -0.156 8.048 8.270 -0.110 0.000 0.432 86 G N 0.207 108.962 108.800 -0.075 0.000 2.530 86 G HA2 0.268 4.173 3.960 -0.092 0.000 0.316 86 G HA3 0.268 4.191 3.960 -0.063 0.000 0.316 86 G C -1.419 173.440 174.900 -0.067 0.000 1.298 86 G CA 0.017 45.072 45.100 -0.075 0.000 0.948 86 G HN 0.214 8.466 8.290 -0.064 0.000 0.486 87 E N 0.524 120.680 120.200 -0.074 0.000 3.194 87 E HA -0.079 4.244 4.350 -0.046 0.000 0.114 87 E C -1.037 175.529 176.600 -0.058 0.000 0.882 87 E CA 0.028 56.393 56.400 -0.059 0.000 1.545 87 E CB -0.181 29.481 29.700 -0.063 0.000 0.986 87 E HN 0.262 8.569 8.360 -0.088 0.000 0.357 88 E N -0.256 119.910 120.200 -0.058 0.000 2.390 88 E HA 0.272 4.609 4.350 -0.021 0.000 0.242 88 E C -0.958 175.630 176.600 -0.019 0.000 0.907 88 E CA -0.802 55.578 56.400 -0.035 0.000 0.884 88 E CB 1.526 31.194 29.700 -0.053 0.000 1.788 88 E HN -0.423 7.899 8.360 -0.063 0.000 0.427 89 T N 0.493 115.048 114.554 0.002 0.000 2.927 89 T HA 0.536 4.882 4.350 -0.006 0.000 0.286 89 T C -1.168 173.531 174.700 -0.002 0.000 1.040 89 T CA -1.589 60.512 62.100 0.001 0.000 1.010 89 T CB -0.200 68.674 68.868 0.011 0.000 1.177 89 T HN 0.084 8.338 8.240 0.023 0.000 0.546 90 P HA 0.000 4.411 4.420 -0.016 0.000 0.216 90 P CA 0.000 63.109 63.100 0.015 0.000 0.800 90 P CB 0.000 31.723 31.700 0.038 0.000 0.726