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 1co0_1_B DATA FIRST_RESID 4 DATA SEQUENCE QSPYSAAMAE QRHQEWLRFV DLLKNAYQND LHLPLLNLML TPDEREALGT DATA SEQUENCE RVRIVEELLR GEMSQRELKN ELGAGIATIT RGSNSLKAAP VELRQWLEEV DATA SEQUENCE LLKSD 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 4 Q HA 0.000 4.381 4.340 0.069 0.000 0.214 4 Q C 0.000 175.981 176.000 -0.031 0.000 1.003 4 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 4 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 5 S N 4.432 120.080 115.700 -0.087 0.000 2.616 5 S HA 0.497 4.845 4.470 -0.203 0.000 0.277 5 S C -1.890 172.353 174.600 -0.596 0.000 1.234 5 S CA -0.915 57.106 58.200 -0.298 0.000 1.028 5 S CB 0.812 63.816 63.200 -0.326 0.000 0.988 5 S HN 0.054 8.366 8.310 0.003 0.000 0.522 6 P HA 0.025 4.305 4.420 -0.234 0.000 0.274 6 P C -1.772 175.082 177.300 -0.743 0.000 1.246 6 P CA -0.079 62.773 63.100 -0.414 0.000 0.795 6 P CB 0.665 32.246 31.700 -0.197 0.000 1.006 7 Y N -1.976 118.329 120.300 0.008 0.000 2.470 7 Y HA 0.121 4.679 4.550 0.013 0.000 0.341 7 Y C -0.271 175.636 175.900 0.011 0.000 1.021 7 Y CA -0.520 57.587 58.100 0.011 0.000 1.025 7 Y CB 2.167 40.632 38.460 0.009 0.000 1.266 7 Y HN -0.015 8.281 8.280 0.027 0.000 0.448 8 S N 6.153 121.950 115.700 0.162 0.000 2.671 8 S HA -0.038 4.472 4.470 0.066 0.000 0.331 8 S C -0.217 174.438 174.600 0.091 0.000 1.182 8 S CA 0.819 59.075 58.200 0.094 0.000 1.276 8 S CB -1.040 62.206 63.200 0.077 0.000 1.360 8 S HN 0.302 8.719 8.310 0.179 0.000 0.563 9 A N 4.340 127.208 122.820 0.080 0.000 6.624 9 A HA -0.302 4.050 4.320 0.054 0.000 0.256 9 A C -1.059 176.560 177.584 0.059 0.000 2.105 9 A CA 0.992 53.065 52.037 0.060 0.000 0.727 9 A CB -0.176 18.849 19.000 0.041 0.000 1.026 9 A HN -0.316 7.880 8.150 0.077 0.000 0.385 10 A N -1.152 121.688 122.820 0.033 0.000 2.182 10 A HA 0.504 4.824 4.320 -0.000 0.000 0.222 10 A C 0.578 178.164 177.584 0.002 0.000 1.904 10 A CA 1.914 53.956 52.037 0.009 0.000 0.808 10 A CB 0.203 19.204 19.000 0.002 0.000 1.404 10 A HN 0.609 8.776 8.150 0.028 0.000 0.587 11 M N -3.930 115.672 119.600 0.002 0.000 7.319 11 M HA -0.398 4.082 4.480 0.000 0.000 0.250 11 M C -0.017 176.278 176.300 -0.008 0.000 0.480 11 M CA 2.018 57.318 55.300 0.001 0.000 1.311 11 M CB -0.342 32.263 32.600 0.009 0.000 0.421 11 M HN 0.127 8.419 8.290 0.004 0.000 0.224 12 A N -1.381 121.434 122.820 -0.008 0.000 1.887 12 A HA 0.103 4.409 4.320 -0.024 0.000 0.210 12 A C -1.145 176.432 177.584 -0.012 0.000 1.221 12 A CA 1.082 53.109 52.037 -0.017 0.000 0.635 12 A CB 0.208 19.196 19.000 -0.019 0.000 0.881 12 A HN 0.304 8.452 8.150 -0.003 0.000 0.456 13 E N -0.566 119.637 120.200 0.005 0.000 2.316 13 E HA -0.062 4.298 4.350 0.017 0.000 0.275 13 E C -0.966 175.652 176.600 0.029 0.000 1.029 13 E CA 0.010 56.423 56.400 0.023 0.000 0.871 13 E CB 0.036 29.763 29.700 0.044 0.000 1.022 13 E HN -0.253 8.112 8.360 0.008 0.000 0.418 14 Q N 1.951 121.774 119.800 0.037 0.000 2.647 14 Q HA -0.017 4.361 4.340 0.063 0.000 0.283 14 Q C 0.010 176.059 176.000 0.082 0.000 0.943 14 Q CA -0.060 55.774 55.803 0.051 0.000 0.813 14 Q CB 2.362 31.110 28.738 0.016 0.000 1.477 14 Q HN 0.020 8.313 8.270 0.038 0.000 0.393 15 R N -0.238 120.333 120.500 0.119 0.000 1.200 15 R HA -0.361 4.094 4.340 0.191 0.000 0.019 15 R C -0.933 175.536 176.300 0.281 0.000 0.961 15 R CA 2.369 58.575 56.100 0.177 0.000 1.980 15 R CB -1.020 29.347 30.300 0.112 0.000 0.141 15 R HN 0.566 8.908 8.270 0.120 0.000 0.730 16 H N -0.602 118.488 119.070 0.034 0.000 2.471 16 H HA 0.156 4.746 4.556 0.057 0.000 0.234 16 H C -0.333 175.032 175.328 0.063 0.000 1.388 16 H CA -0.866 55.210 56.048 0.046 0.000 1.198 16 H CB 0.604 30.382 29.762 0.027 0.000 1.714 16 H HN 0.057 8.413 8.280 0.218 0.055 0.536 17 Q N 2.134 122.000 119.800 0.110 0.000 1.856 17 Q HA -0.269 4.144 4.340 0.121 0.000 0.228 17 Q C 0.282 176.384 176.000 0.170 0.000 0.987 17 Q CA 2.084 57.959 55.803 0.120 0.000 0.873 17 Q CB 0.190 28.981 28.738 0.088 0.000 0.928 17 Q HN -0.043 8.283 8.270 0.094 0.000 0.425 18 E N -1.120 119.151 120.200 0.117 0.000 2.113 18 E HA -0.269 4.134 4.350 0.088 0.000 0.203 18 E C -1.042 175.734 176.600 0.294 0.000 1.346 18 E CA 1.248 57.730 56.400 0.136 0.000 0.708 18 E CB -0.858 28.881 29.700 0.065 0.000 1.085 18 E HN 0.282 8.686 8.360 0.072 0.000 0.338 19 W N -2.595 118.745 121.300 0.066 0.000 3.826 19 W HA 0.059 4.827 4.660 0.179 0.000 0.176 19 W C -0.551 176.021 176.519 0.089 0.000 1.041 19 W CA 0.561 57.959 57.345 0.087 0.000 1.499 19 W CB 0.255 29.712 29.460 -0.005 0.000 0.617 19 W HN -0.216 8.117 8.180 0.273 0.010 0.918 20 L N 0.527 121.882 121.223 0.221 0.000 2.083 20 L HA -0.324 4.094 4.340 0.129 0.000 0.209 20 L C 1.240 178.116 176.870 0.010 0.000 1.083 20 L CA 2.545 57.449 54.840 0.106 0.000 0.752 20 L CB -1.620 40.493 42.059 0.090 0.000 0.899 20 L HN -0.019 8.367 8.230 0.259 0.000 0.433 21 R N -3.323 117.178 120.500 0.003 0.000 2.237 21 R HA -0.212 4.246 4.340 -0.051 -0.149 0.219 21 R C 2.971 179.207 176.300 -0.106 0.000 1.080 21 R CA 2.594 58.663 56.100 -0.052 0.000 0.995 21 R CB -0.664 29.605 30.300 -0.053 0.000 0.875 21 R HN 0.185 8.467 8.270 0.039 0.012 0.462 22 F N 0.763 120.522 119.950 -0.318 0.000 2.219 22 F HA -0.093 4.218 4.527 -0.360 0.000 0.294 22 F C 1.061 176.598 175.800 -0.438 0.000 1.086 22 F CA 2.541 60.259 58.000 -0.470 0.000 1.330 22 F CB 0.419 38.883 39.000 -0.894 0.000 1.047 22 F HN -0.204 7.870 8.300 -0.034 0.206 0.495 23 V N 0.336 120.175 119.914 -0.126 0.000 2.427 23 V HA -0.520 3.494 4.120 -0.177 0.000 0.248 23 V C 1.786 177.815 176.094 -0.109 0.000 1.051 23 V CA 3.991 66.211 62.300 -0.134 0.000 1.048 23 V CB -0.644 31.133 31.823 -0.077 0.000 0.666 23 V HN -0.106 7.896 8.190 -0.177 0.082 0.456 24 D N -0.048 120.304 120.400 -0.081 0.000 2.190 24 D HA -0.289 4.315 4.640 -0.060 0.000 0.200 24 D C 2.612 178.866 176.300 -0.076 0.000 0.992 24 D CA 3.729 57.687 54.000 -0.069 0.000 0.854 24 D CB -0.416 40.349 40.800 -0.058 0.000 0.936 24 D HN -0.170 8.158 8.370 -0.070 0.000 0.462 25 L N -2.002 119.164 121.223 -0.095 0.000 2.408 25 L HA -0.026 4.272 4.340 -0.069 0.000 0.215 25 L C 1.697 178.522 176.870 -0.074 0.000 1.081 25 L CA 1.676 56.461 54.840 -0.091 0.000 0.840 25 L CB 0.438 42.414 42.059 -0.139 0.000 1.002 25 L HN -0.933 7.214 8.230 -0.107 0.019 0.468 26 L N -0.866 120.304 121.223 -0.088 0.000 2.093 26 L HA -0.360 3.973 4.340 -0.012 0.000 0.208 26 L C 2.154 178.840 176.870 -0.307 0.000 1.085 26 L CA 3.238 58.006 54.840 -0.120 0.000 0.755 26 L CB -0.602 41.380 42.059 -0.129 0.000 0.904 26 L HN 0.092 8.188 8.230 -0.083 0.085 0.435 27 K N -2.624 117.580 120.400 -0.326 0.000 2.242 27 K HA -0.193 3.786 4.320 -0.569 0.000 0.200 27 K C 1.448 178.065 176.600 0.028 0.000 1.050 27 K CA 2.621 58.743 56.287 -0.275 0.000 0.981 27 K CB -0.342 32.028 32.500 -0.216 0.000 0.795 27 K HN 0.539 8.541 8.250 -0.234 0.108 0.477 28 N N -0.054 118.642 118.700 -0.008 0.000 2.417 28 N HA -0.291 4.467 4.740 0.029 0.000 0.187 28 N C 0.398 175.943 175.510 0.058 0.000 1.027 28 N CA 2.567 55.630 53.050 0.022 0.000 0.891 28 N CB -0.190 38.291 38.487 -0.010 0.000 0.956 28 N HN -0.485 7.863 8.380 -0.054 0.000 0.442 29 A N -2.596 120.283 122.820 0.099 0.000 1.973 29 A HA 0.118 4.469 4.320 0.052 0.000 0.210 29 A C 1.544 179.256 177.584 0.213 0.000 1.200 29 A CA 1.602 53.709 52.037 0.118 0.000 0.707 29 A CB 0.248 19.323 19.000 0.125 0.000 0.862 29 A HN -0.536 7.597 8.150 0.087 0.070 0.461 30 Y N -0.763 119.579 120.300 0.069 0.000 2.241 30 Y HA -0.380 4.366 4.550 0.325 0.000 0.286 30 Y C 1.984 177.982 175.900 0.164 0.000 1.166 30 Y CA 2.954 61.163 58.100 0.182 0.000 1.203 30 Y CB -0.886 37.662 38.460 0.147 0.000 0.977 30 Y HN -0.761 7.695 8.280 0.494 0.120 0.529 31 Q N -3.705 116.241 119.800 0.243 0.000 2.173 31 Q HA -0.308 4.124 4.340 0.152 0.000 0.208 31 Q C 0.482 176.543 176.000 0.102 0.000 0.989 31 Q CA 2.099 57.988 55.803 0.144 0.000 0.872 31 Q CB 0.298 29.093 28.738 0.094 0.000 0.909 31 Q HN -0.389 7.999 8.270 0.236 0.023 0.420 32 N N -1.965 116.764 118.700 0.049 0.000 3.254 32 N HA 0.183 4.940 4.740 0.030 0.000 0.344 32 N C -0.973 174.434 175.510 -0.172 0.000 1.417 32 N CA -1.093 51.949 53.050 -0.014 0.000 0.646 32 N CB 1.691 40.157 38.487 -0.034 0.000 1.493 32 N HN -0.381 8.009 8.380 0.043 0.016 0.547 33 D N -0.986 119.258 120.400 -0.259 0.000 2.352 33 D HA 0.029 4.174 4.640 -0.825 0.000 0.236 33 D C 0.202 176.062 176.300 -0.734 0.000 1.148 33 D CA 0.790 54.455 54.000 -0.559 0.000 0.844 33 D CB -0.150 40.545 40.800 -0.174 0.000 0.933 33 D HN 0.201 8.483 8.370 -0.146 0.000 0.507 34 L N -2.044 118.843 121.223 -0.560 0.000 2.805 34 L HA 0.006 4.221 4.340 -0.207 0.000 0.237 34 L C -0.969 175.802 176.870 -0.164 0.000 1.252 34 L CA -0.226 54.454 54.840 -0.267 0.000 1.064 34 L CB -1.422 40.579 42.059 -0.095 0.000 1.361 34 L HN -0.881 6.976 8.230 -0.434 0.113 0.474 35 H N -7.074 112.003 119.070 0.012 0.000 2.729 35 H HA 0.120 4.840 4.556 0.273 0.000 0.263 35 H C 0.785 176.114 175.328 0.002 0.000 0.961 35 H CA -1.275 54.752 56.048 -0.034 0.000 1.217 35 H CB 0.401 29.780 29.762 -0.637 0.000 1.447 35 H HN -0.292 6.982 8.280 -1.510 0.100 0.496 36 L N -0.957 120.404 121.223 0.231 0.000 2.607 36 L HA 0.251 4.684 4.340 0.155 0.000 0.228 36 L C -1.352 175.567 176.870 0.082 0.000 1.123 36 L CA 0.160 55.099 54.840 0.164 0.000 0.890 36 L CB -0.705 41.460 42.059 0.176 0.000 1.103 36 L HN -0.728 7.546 8.230 0.074 0.000 0.468 37 P HA 0.085 4.634 4.420 0.027 -0.112 0.255 37 P C -0.466 176.867 177.300 0.055 0.000 1.248 37 P CA 0.276 63.395 63.100 0.032 0.000 0.807 37 P CB 0.220 31.921 31.700 0.001 0.000 1.150 38 L N -2.682 118.597 121.223 0.095 0.000 2.515 38 L HA 0.105 4.492 4.340 0.079 0.000 0.223 38 L C 0.357 177.291 176.870 0.106 0.000 1.079 38 L CA 0.426 55.331 54.840 0.108 0.000 0.857 38 L CB 1.046 43.206 42.059 0.167 0.000 1.050 38 L HN -0.936 7.277 8.230 0.118 0.088 0.476 39 L N -3.201 118.085 121.223 0.105 0.000 2.645 39 L HA -0.077 4.320 4.340 0.094 0.000 0.234 39 L C -1.068 175.840 176.870 0.064 0.000 1.165 39 L CA 0.749 55.642 54.840 0.089 0.000 0.944 39 L CB -0.465 41.648 42.059 0.090 0.000 1.149 39 L HN -0.108 8.078 8.230 0.112 0.111 0.446 40 N N -3.618 115.115 118.700 0.056 0.000 2.663 40 N HA -0.051 4.712 4.740 0.039 0.000 0.250 40 N C 1.414 176.945 175.510 0.035 0.000 1.043 40 N CA 1.213 54.287 53.050 0.040 0.000 0.929 40 N CB 0.742 39.249 38.487 0.033 0.000 1.665 40 N HN -0.577 7.729 8.380 0.061 0.110 0.484 41 L N -1.959 119.283 121.223 0.032 0.000 2.556 41 L HA -0.154 4.197 4.340 0.017 0.000 0.230 41 L C 0.824 177.711 176.870 0.029 0.000 1.163 41 L CA 3.123 57.977 54.840 0.023 0.000 0.819 41 L CB -0.479 41.590 42.059 0.016 0.000 0.939 41 L HN -0.680 7.571 8.230 0.035 0.000 0.452 42 M N -2.647 116.977 119.600 0.041 0.000 2.475 42 M HA 0.112 4.616 4.480 0.040 0.000 0.283 42 M C 0.047 176.372 176.300 0.041 0.000 1.165 42 M CA -0.726 54.602 55.300 0.046 0.000 0.976 42 M CB 0.295 32.935 32.600 0.067 0.000 1.428 42 M HN -0.594 7.635 8.290 0.047 0.090 0.495 43 L N 0.053 121.297 121.223 0.034 0.000 3.497 43 L HA -0.511 3.844 4.340 0.026 0.000 0.054 43 L C 0.181 177.071 176.870 0.032 0.000 4.400 43 L CA 3.632 58.489 54.840 0.029 0.000 0.545 43 L CB -1.892 40.183 42.059 0.026 0.000 3.530 43 L HN 0.600 8.688 8.230 0.032 0.161 0.785 44 T N 0.439 115.014 114.554 0.035 0.000 3.160 44 T HA 0.119 4.487 4.350 0.030 0.000 0.257 44 T C -1.810 172.914 174.700 0.040 0.000 1.147 44 T CA 2.136 64.257 62.100 0.035 0.000 1.064 44 T CB -0.665 68.225 68.868 0.035 0.000 0.949 44 T HN -0.276 7.958 8.240 0.037 0.028 0.526 45 P HA -0.022 4.710 4.420 0.058 -0.277 0.261 45 P C -0.347 176.982 177.300 0.048 0.000 1.297 45 P CA 0.058 63.191 63.100 0.055 0.000 0.757 45 P CB -0.385 31.355 31.700 0.067 0.000 1.149 46 D N 0.217 120.640 120.400 0.038 0.000 2.826 46 D HA -0.053 4.606 4.640 0.033 0.000 0.247 46 D C -0.245 176.073 176.300 0.030 0.000 1.238 46 D CA -0.250 53.769 54.000 0.032 0.000 0.894 46 D CB -1.435 39.381 40.800 0.026 0.000 1.100 46 D HN -0.568 7.669 8.370 0.036 0.155 0.453 47 E N -1.120 119.101 120.200 0.036 0.000 2.482 47 E HA -0.255 4.112 4.350 0.029 0.000 0.200 47 E C 0.635 177.251 176.600 0.026 0.000 1.147 47 E CA 1.172 57.592 56.400 0.033 0.000 0.912 47 E CB -0.671 29.054 29.700 0.042 0.000 0.938 47 E HN 0.010 8.226 8.360 0.043 0.170 0.519 48 R N -2.067 118.447 120.500 0.023 0.000 2.154 48 R HA -0.435 3.913 4.340 0.013 0.000 0.248 48 R C 2.343 178.650 176.300 0.012 0.000 1.155 48 R CA 3.761 59.870 56.100 0.015 0.000 0.979 48 R CB -0.697 29.611 30.300 0.014 0.000 0.869 48 R HN 0.278 8.419 8.270 0.025 0.144 0.452 49 E N -1.451 118.757 120.200 0.014 0.000 2.102 49 E HA -0.118 4.236 4.350 0.008 0.000 0.190 49 E C 1.329 177.936 176.600 0.013 0.000 0.971 49 E CA 2.635 59.042 56.400 0.011 0.000 0.821 49 E CB -1.186 28.520 29.700 0.011 0.000 0.777 49 E HN -0.468 7.873 8.360 0.016 0.028 0.460 50 A N -1.627 121.204 122.820 0.018 0.000 2.209 50 A HA -0.110 4.220 4.320 0.016 0.000 0.212 50 A C 0.721 178.318 177.584 0.021 0.000 1.158 50 A CA 2.184 54.233 52.037 0.020 0.000 0.742 50 A CB -0.478 18.538 19.000 0.025 0.000 0.790 50 A HN -0.075 8.004 8.150 0.020 0.083 0.472 51 L N -4.494 116.740 121.223 0.020 0.000 2.526 51 L HA 0.251 4.605 4.340 0.024 0.000 0.210 51 L C 1.863 178.738 176.870 0.008 0.000 1.048 51 L CA 1.599 56.450 54.840 0.019 0.000 0.852 51 L CB 0.435 42.506 42.059 0.020 0.000 1.128 51 L HN 0.250 8.312 8.230 0.018 0.178 0.482 52 G N -1.823 106.980 108.800 0.004 0.000 2.534 52 G HA2 -0.184 3.772 3.960 -0.006 0.000 0.217 52 G HA3 -0.184 3.832 3.960 -0.002 -0.058 0.217 52 G C 0.198 175.098 174.900 0.000 0.000 1.128 52 G CA 2.209 47.308 45.100 -0.001 0.000 0.784 52 G HN 0.196 8.367 8.290 0.007 0.123 0.542 53 T N 0.610 115.166 114.554 0.004 0.000 3.042 53 T HA 0.133 4.484 4.350 0.001 0.000 0.245 53 T C 0.886 175.589 174.700 0.004 0.000 1.029 53 T CA 1.244 63.346 62.100 0.003 0.000 1.120 53 T CB 0.463 69.334 68.868 0.005 0.000 0.917 53 T HN -0.341 7.773 8.240 0.007 0.130 0.467 54 R N 0.689 121.194 120.500 0.008 0.000 2.062 54 R HA -0.228 4.116 4.340 0.007 0.000 0.229 54 R C 2.461 178.767 176.300 0.008 0.000 1.128 54 R CA 3.137 59.242 56.100 0.009 0.000 0.960 54 R CB -0.735 29.574 30.300 0.014 0.000 0.855 54 R HN -0.725 7.551 8.270 0.010 0.000 0.432 55 V N 1.199 121.119 119.914 0.010 0.000 2.392 55 V HA -0.459 3.669 4.120 0.012 0.000 0.249 55 V C 1.385 177.479 176.094 0.000 0.000 1.059 55 V CA 4.136 66.441 62.300 0.008 0.000 1.051 55 V CB -0.669 31.158 31.823 0.007 0.000 0.658 55 V HN -0.328 7.868 8.190 0.011 0.000 0.455 56 R N -2.010 118.490 120.500 -0.001 0.000 2.241 56 R HA -0.299 4.037 4.340 -0.007 0.000 0.224 56 R C 1.800 178.097 176.300 -0.004 0.000 1.101 56 R CA 2.721 58.818 56.100 -0.004 0.000 0.995 56 R CB -0.462 29.835 30.300 -0.003 0.000 0.870 56 R HN 0.170 8.349 8.270 0.000 0.092 0.463 57 I N -3.600 116.968 120.570 -0.002 0.000 2.296 57 I HA -0.082 4.085 4.170 -0.004 0.000 0.242 57 I C 1.144 177.258 176.117 -0.005 0.000 1.087 57 I CA 2.714 64.012 61.300 -0.003 0.000 1.393 57 I CB -0.168 37.832 38.000 -0.001 0.000 1.093 57 I HN 0.042 8.042 8.210 0.000 0.210 0.421 58 V N -0.231 119.680 119.914 -0.004 0.000 2.343 58 V HA -0.490 3.625 4.120 -0.009 0.000 0.247 58 V C 2.002 178.088 176.094 -0.014 0.000 1.051 58 V CA 3.555 65.850 62.300 -0.008 0.000 1.036 58 V CB -1.654 30.166 31.823 -0.005 0.000 0.654 58 V HN -0.774 7.415 8.190 -0.001 0.000 0.451 59 E N -1.486 118.706 120.200 -0.013 0.000 2.164 59 E HA -0.458 3.879 4.350 -0.022 0.000 0.206 59 E C 1.232 177.822 176.600 -0.017 0.000 1.032 59 E CA 3.385 59.775 56.400 -0.017 0.000 0.832 59 E CB -0.468 29.224 29.700 -0.014 0.000 0.742 59 E HN -0.140 8.210 8.360 -0.009 0.004 0.460 60 E N -4.624 115.568 120.200 -0.014 0.000 2.340 60 E HA 0.071 4.413 4.350 -0.014 0.000 0.198 60 E C 2.049 178.641 176.600 -0.013 0.000 0.961 60 E CA 0.021 56.413 56.400 -0.013 0.000 0.905 60 E CB 0.525 30.219 29.700 -0.010 0.000 0.884 60 E HN -0.726 7.513 8.360 -0.011 0.114 0.491 61 L N 1.566 122.782 121.223 -0.012 0.000 2.083 61 L HA -0.279 4.055 4.340 -0.011 0.000 0.209 61 L C 1.354 178.216 176.870 -0.015 0.000 1.083 61 L CA 2.883 57.716 54.840 -0.012 0.000 0.752 61 L CB 0.066 42.119 42.059 -0.010 0.000 0.899 61 L HN 0.236 8.261 8.230 -0.011 0.198 0.433 62 L N -4.572 116.639 121.223 -0.019 0.000 2.599 62 L HA -0.180 4.147 4.340 -0.022 0.000 0.230 62 L C 0.704 177.560 176.870 -0.023 0.000 1.141 62 L CA 1.290 56.116 54.840 -0.023 0.000 0.877 62 L CB -0.366 41.674 42.059 -0.031 0.000 1.009 62 L HN -0.058 8.147 8.230 -0.019 0.013 0.447 63 R N -2.110 118.378 120.500 -0.019 0.000 2.610 63 R HA 0.162 4.491 4.340 -0.019 0.000 0.171 63 R C 1.311 177.603 176.300 -0.014 0.000 0.892 63 R CA 0.608 56.697 56.100 -0.018 0.000 1.086 63 R CB 0.981 31.270 30.300 -0.018 0.000 1.320 63 R HN -0.121 7.924 8.270 -0.018 0.215 0.582 64 G N -1.757 107.036 108.800 -0.013 0.000 2.615 64 G HA2 0.099 4.053 3.960 -0.011 0.000 0.213 64 G HA3 0.099 4.053 3.960 -0.010 0.000 0.213 64 G C -0.688 174.206 174.900 -0.010 0.000 1.215 64 G CA -0.174 44.919 45.100 -0.011 0.000 0.843 64 G HN 0.056 8.228 8.290 -0.013 0.110 0.571 65 E N -2.407 117.787 120.200 -0.010 0.000 2.637 65 E HA -0.353 3.992 4.350 -0.009 0.000 0.265 65 E C -0.212 176.383 176.600 -0.008 0.000 1.073 65 E CA 1.027 57.421 56.400 -0.009 0.000 0.778 65 E CB -0.893 28.801 29.700 -0.010 0.000 1.362 65 E HN -0.326 8.029 8.360 -0.010 0.000 0.413 66 M N -3.586 116.010 119.600 -0.007 0.000 2.465 66 M HA 0.058 4.535 4.480 -0.006 0.000 0.249 66 M C -0.527 175.770 176.300 -0.006 0.000 1.130 66 M CA 0.375 55.672 55.300 -0.006 0.000 1.067 66 M CB 0.476 33.072 32.600 -0.006 0.000 1.394 66 M HN -0.067 8.196 8.290 -0.007 0.022 0.483 67 S N -0.431 115.266 115.700 -0.006 0.000 3.568 67 S HA -0.220 4.248 4.470 -0.005 0.000 0.835 67 S C -0.391 174.206 174.600 -0.004 0.000 1.288 67 S CA 0.612 58.809 58.200 -0.005 0.000 0.971 67 S CB -0.200 62.998 63.200 -0.005 0.000 0.503 67 S HN -0.287 7.983 8.310 -0.006 0.037 0.380 68 Q N 0.220 120.018 119.800 -0.004 0.000 2.410 68 Q HA -0.331 4.007 4.340 -0.003 0.000 0.369 68 Q C -1.177 174.821 176.000 -0.004 0.000 1.342 68 Q CA 1.463 57.264 55.803 -0.003 0.000 1.133 68 Q CB 0.067 28.804 28.738 -0.003 0.000 1.288 68 Q HN 0.428 8.696 8.270 -0.003 0.000 0.320 69 R N 1.181 121.678 120.500 -0.004 0.000 2.068 69 R HA -0.002 4.336 4.340 -0.004 0.000 0.115 69 R C -1.206 175.091 176.300 -0.004 0.000 0.829 69 R CA 1.772 57.870 56.100 -0.004 0.000 2.308 69 R CB 0.473 30.770 30.300 -0.005 0.000 1.371 69 R HN 0.145 8.413 8.270 -0.004 0.000 0.490 70 E N -0.338 119.859 120.200 -0.004 0.000 2.357 70 E HA 0.187 4.534 4.350 -0.005 0.000 0.190 70 E C -0.872 175.726 176.600 -0.004 0.000 1.022 70 E CA -0.143 56.254 56.400 -0.005 0.000 1.068 70 E CB 1.322 31.019 29.700 -0.006 0.000 1.465 70 E HN -0.240 8.118 8.360 -0.004 0.000 0.503 71 L N -1.068 120.152 121.223 -0.004 0.000 3.607 71 L HA 0.176 4.514 4.340 -0.003 0.000 0.397 71 L C -0.463 176.405 176.870 -0.003 0.000 1.225 71 L CA 0.511 55.349 54.840 -0.003 0.000 1.188 71 L CB 0.998 43.055 42.059 -0.003 0.000 1.299 71 L HN -0.445 7.783 8.230 -0.004 0.000 0.559 72 K N -0.257 120.141 120.400 -0.003 0.000 2.218 72 K HA -0.305 4.014 4.320 -0.002 0.000 0.205 72 K C -0.377 176.223 176.600 -0.001 0.000 1.046 72 K CA 2.584 58.870 56.287 -0.002 0.000 0.933 72 K CB -0.336 32.162 32.500 -0.002 0.000 0.728 72 K HN -0.101 8.147 8.250 -0.003 0.000 0.454 73 N N -2.386 116.314 118.700 -0.001 0.000 2.200 73 N HA -0.075 4.764 4.740 0.001 -0.099 0.233 73 N C 2.118 177.628 175.510 0.000 0.000 1.236 73 N CA 0.854 53.904 53.050 0.000 0.000 0.845 73 N CB 0.157 38.644 38.487 0.000 0.000 1.257 73 N HN -0.246 8.102 8.380 -0.001 0.031 0.472 74 E N 0.446 120.645 120.200 -0.001 0.000 2.253 74 E HA -0.254 4.096 4.350 -0.000 0.000 0.202 74 E C 0.115 176.715 176.600 -0.000 0.000 1.014 74 E CA 2.659 59.059 56.400 -0.001 0.000 0.823 74 E CB 0.064 29.763 29.700 -0.001 0.000 0.736 74 E HN 0.111 8.470 8.360 -0.001 0.000 0.478 75 L N -3.575 117.647 121.223 -0.000 0.000 3.584 75 L HA 0.149 4.489 4.340 0.000 0.000 0.354 75 L C -1.627 175.243 176.870 0.000 0.000 1.345 75 L CA 0.140 54.980 54.840 -0.000 0.000 0.970 75 L CB 0.942 43.000 42.059 -0.001 0.000 1.374 75 L HN -0.592 7.593 8.230 -0.001 0.045 0.612 76 G N -0.628 108.173 108.800 0.000 0.000 3.504 76 G HA2 0.352 4.312 3.960 0.001 0.000 0.162 76 G HA3 0.352 4.312 3.960 -0.000 0.000 0.162 76 G C -2.242 172.659 174.900 0.002 0.000 1.311 76 G CA 0.542 45.642 45.100 0.001 0.000 1.322 76 G HN -0.452 7.705 8.290 0.000 0.133 0.738 77 A N -1.358 121.463 122.820 0.002 0.000 1.652 77 A HA 0.080 4.354 4.320 0.002 0.048 0.247 77 A C -2.047 175.538 177.584 0.002 0.000 0.963 77 A CA 0.345 52.384 52.037 0.003 0.000 0.787 77 A CB 0.469 19.471 19.000 0.004 0.000 0.749 77 A HN 0.401 8.479 8.150 0.001 0.073 0.327 78 G N 1.334 110.135 108.800 0.001 0.000 4.242 78 G HA2 -0.064 3.897 3.960 0.001 0.000 0.159 78 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.159 78 G C 0.206 175.106 174.900 -0.000 0.000 0.921 78 G CA 1.023 46.123 45.100 0.001 0.000 0.910 78 G HN 0.111 8.402 8.290 0.001 0.000 0.419 79 I N 2.373 122.943 120.570 -0.000 0.000 2.237 79 I HA -0.469 3.700 4.170 -0.002 0.000 0.245 79 I C 1.254 177.371 176.117 -0.001 0.000 1.013 79 I CA 3.833 65.132 61.300 -0.001 0.000 1.298 79 I CB -0.529 37.471 38.000 -0.000 0.000 0.995 79 I HN -0.363 7.757 8.210 -0.000 0.090 0.422 80 A N -3.033 119.787 122.820 -0.000 0.000 1.901 80 A HA -0.101 4.219 4.320 -0.001 0.000 0.210 80 A C 1.601 179.184 177.584 -0.001 0.000 1.208 80 A CA 2.509 54.546 52.037 -0.001 0.000 0.644 80 A CB -0.452 18.548 19.000 0.000 0.000 0.863 80 A HN 0.139 8.276 8.150 0.000 0.014 0.454 81 T N -0.687 113.867 114.554 0.000 0.000 3.160 81 T HA -0.141 4.209 4.350 -0.000 0.000 0.257 81 T C 0.811 175.511 174.700 -0.001 0.000 1.147 81 T CA 2.557 64.658 62.100 0.000 0.000 1.064 81 T CB -0.555 68.315 68.868 0.003 0.000 0.949 81 T HN -0.127 8.068 8.240 0.001 0.046 0.526 82 I N -5.786 114.783 120.570 -0.002 0.000 3.565 82 I HA 0.239 4.408 4.170 -0.003 0.000 0.287 82 I C 0.693 176.808 176.117 -0.004 0.000 1.193 82 I CA 1.029 62.328 61.300 -0.003 0.000 1.402 82 I CB 0.420 38.418 38.000 -0.003 0.000 1.284 82 I HN 0.234 8.290 8.210 -0.001 0.153 0.454 83 T N 1.972 116.524 114.554 -0.004 0.000 2.978 83 T HA -0.171 4.176 4.350 -0.005 0.000 0.262 83 T C 1.977 176.675 174.700 -0.005 0.000 1.063 83 T CA 2.612 64.710 62.100 -0.004 0.000 1.140 83 T CB 0.022 68.888 68.868 -0.004 0.000 0.886 83 T HN -0.673 7.566 8.240 -0.003 0.000 0.470 84 R N 2.356 122.854 120.500 -0.004 0.000 2.152 84 R HA -0.188 4.149 4.340 -0.005 0.000 0.232 84 R C 2.125 178.422 176.300 -0.006 0.000 1.117 84 R CA 2.769 58.867 56.100 -0.005 0.000 0.981 84 R CB -0.636 29.662 30.300 -0.004 0.000 0.870 84 R HN 0.250 8.404 8.270 -0.003 0.114 0.451 85 G N -2.652 106.145 108.800 -0.005 0.000 2.517 85 G HA2 -0.382 3.574 3.960 -0.006 0.000 0.222 85 G HA3 -0.382 3.575 3.960 -0.005 0.000 0.222 85 G C 1.148 176.044 174.900 -0.007 0.000 1.109 85 G CA 1.924 47.021 45.100 -0.006 0.000 0.746 85 G HN 0.591 8.752 8.290 -0.004 0.127 0.576 86 S N 1.821 117.517 115.700 -0.007 0.000 2.420 86 S HA -0.418 4.047 4.470 -0.008 0.000 0.237 86 S C 1.933 176.527 174.600 -0.009 0.000 1.023 86 S CA 2.826 61.021 58.200 -0.008 0.000 0.991 86 S CB -0.211 62.985 63.200 -0.007 0.000 0.792 86 S HN -0.211 7.937 8.310 -0.006 0.157 0.488 87 N N 0.869 119.563 118.700 -0.009 0.000 2.313 87 N HA 0.162 4.895 4.740 -0.012 0.000 0.207 87 N C 1.064 176.566 175.510 -0.013 0.000 1.141 87 N CA -0.347 52.696 53.050 -0.011 0.000 0.830 87 N CB 0.207 38.687 38.487 -0.011 0.000 1.008 87 N HN 0.291 8.488 8.380 -0.008 0.178 0.481 88 S N 2.300 117.994 115.700 -0.011 0.000 2.428 88 S HA -0.463 4.000 4.470 -0.012 0.000 0.240 88 S C 1.173 175.763 174.600 -0.016 0.000 1.036 88 S CA 3.704 61.897 58.200 -0.012 0.000 1.009 88 S CB -0.242 62.953 63.200 -0.009 0.000 0.803 88 S HN 0.814 8.899 8.310 -0.010 0.219 0.486 89 L N -0.267 120.946 121.223 -0.016 0.000 2.151 89 L HA -0.400 3.929 4.340 -0.019 0.000 0.215 89 L C 1.940 178.794 176.870 -0.027 0.000 1.084 89 L CA 2.673 57.501 54.840 -0.020 0.000 0.764 89 L CB -0.153 41.895 42.059 -0.019 0.000 0.891 89 L HN -0.178 8.000 8.230 -0.014 0.043 0.435 90 K N 0.181 120.565 120.400 -0.027 0.000 2.034 90 K HA -0.346 3.952 4.320 -0.035 0.000 0.214 90 K C 0.993 177.566 176.600 -0.045 0.000 1.051 90 K CA 2.645 58.911 56.287 -0.034 0.000 0.931 90 K CB -0.598 31.885 32.500 -0.029 0.000 0.715 90 K HN 0.624 8.717 8.250 -0.022 0.143 0.446 91 A N -3.134 119.661 122.820 -0.042 0.000 2.423 91 A HA 0.091 4.366 4.320 -0.075 0.000 0.246 91 A C -1.659 175.900 177.584 -0.042 0.000 1.278 91 A CA -1.118 50.886 52.037 -0.055 0.000 0.903 91 A CB -0.186 18.784 19.000 -0.051 0.000 0.997 91 A HN -0.353 7.778 8.150 -0.032 0.000 0.510 92 A N 0.244 123.044 122.820 -0.032 0.000 1.471 92 A HA -0.215 4.094 4.320 -0.017 0.000 0.276 92 A C -1.390 176.190 177.584 -0.008 0.000 1.128 92 A CA 0.344 52.368 52.037 -0.021 0.000 1.196 92 A CB -1.105 17.878 19.000 -0.029 0.000 0.891 92 A HN -0.551 7.406 8.150 -0.033 0.173 0.172 93 P HA -0.023 4.417 4.420 0.034 0.000 0.214 93 P C 0.919 178.234 177.300 0.025 0.000 1.163 93 P CA 1.264 64.376 63.100 0.020 0.000 0.881 93 P CB 0.426 32.134 31.700 0.013 0.000 0.775 94 V N -0.237 119.684 119.914 0.012 0.000 2.357 94 V HA -0.407 3.721 4.120 0.013 0.000 0.257 94 V C 2.226 178.331 176.094 0.018 0.000 1.082 94 V CA 3.332 65.639 62.300 0.012 0.000 1.078 94 V CB -0.529 31.295 31.823 0.002 0.000 0.663 94 V HN -0.019 8.174 8.190 0.005 0.000 0.455 95 E N -1.326 118.881 120.200 0.012 0.000 2.049 95 E HA -0.286 4.067 4.350 0.004 0.000 0.198 95 E C 1.248 177.866 176.600 0.031 0.000 1.007 95 E CA 2.869 59.275 56.400 0.010 0.000 0.809 95 E CB -0.152 29.544 29.700 -0.007 0.000 0.749 95 E HN 0.382 8.721 8.360 0.006 0.025 0.450 96 L N -5.213 116.043 121.223 0.054 0.000 2.966 96 L HA 0.240 4.642 4.340 0.103 0.000 0.262 96 L C 0.751 177.731 176.870 0.183 0.000 1.165 96 L CA 0.305 55.210 54.840 0.109 0.000 0.978 96 L CB 0.680 42.787 42.059 0.080 0.000 1.337 96 L HN -0.338 7.919 8.230 0.047 0.000 0.563 97 R N 1.462 122.032 120.500 0.118 0.000 2.211 97 R HA -0.459 3.953 4.340 0.120 0.000 0.240 97 R C 0.914 177.257 176.300 0.071 0.000 1.144 97 R CA 2.907 59.062 56.100 0.092 0.000 0.992 97 R CB -0.815 29.506 30.300 0.035 0.000 0.869 97 R HN 1.098 9.204 8.270 0.076 0.210 0.462 98 Q N -0.339 119.514 119.800 0.089 0.000 2.096 98 Q HA -0.400 3.958 4.340 0.030 0.000 0.208 98 Q C 2.409 178.469 176.000 0.099 0.000 0.993 98 Q CA 3.095 58.942 55.803 0.073 0.000 0.862 98 Q CB -0.265 28.525 28.738 0.087 0.000 0.915 98 Q HN -0.075 8.206 8.270 0.090 0.043 0.416 99 W N -0.579 120.720 121.300 -0.001 0.000 2.481 99 W HA -0.160 4.503 4.660 0.005 0.000 0.293 99 W C 1.203 177.725 176.519 0.005 0.000 1.201 99 W CA 2.531 59.878 57.345 0.004 0.000 1.328 99 W CB 0.112 29.576 29.460 0.007 0.000 1.112 99 W HN 0.068 8.378 8.180 0.376 0.095 0.546 100 L N -0.346 120.694 121.223 -0.305 0.000 2.051 100 L HA -0.525 2.723 4.340 -1.820 0.000 0.214 100 L C 2.174 178.696 176.870 -0.580 0.000 1.076 100 L CA 3.305 57.671 54.840 -0.790 0.000 0.758 100 L CB -0.226 41.768 42.059 -0.110 0.000 0.890 100 L HN -0.748 7.653 8.230 0.370 0.051 0.433 101 E N -2.981 117.034 120.200 -0.308 0.000 2.152 101 E HA -0.195 4.035 4.350 -0.201 0.000 0.192 101 E C 2.082 178.532 176.600 -0.250 0.000 0.983 101 E CA 2.614 58.883 56.400 -0.218 0.000 0.818 101 E CB -0.085 29.547 29.700 -0.113 0.000 0.758 101 E HN 0.637 8.752 8.360 -0.194 0.129 0.467 102 E N 0.142 120.164 120.200 -0.297 0.000 2.160 102 E HA -0.233 4.036 4.350 -0.135 0.000 0.195 102 E C 1.576 178.007 176.600 -0.281 0.000 0.991 102 E CA 2.792 59.052 56.400 -0.234 0.000 0.810 102 E CB -0.017 29.569 29.700 -0.191 0.000 0.742 102 E HN -0.544 7.489 8.360 -0.312 0.140 0.466 103 V N -5.282 114.346 119.914 -0.478 0.000 3.421 103 V HA 0.144 4.136 4.120 -0.212 0.000 0.316 103 V C -0.569 175.372 176.094 -0.255 0.000 1.347 103 V CA 0.215 62.306 62.300 -0.348 0.000 1.183 103 V CB 0.110 31.636 31.823 -0.495 0.000 1.092 103 V HN -0.344 7.294 8.190 -0.730 0.113 0.433 104 L N -1.568 119.517 121.223 -0.229 0.000 2.463 104 L HA 0.343 4.606 4.340 -0.129 0.000 0.208 104 L C -1.075 175.728 176.870 -0.112 0.000 1.082 104 L CA 1.512 56.259 54.840 -0.156 0.000 0.997 104 L CB 2.899 44.855 42.059 -0.172 0.000 1.953 104 L HN 0.212 8.068 8.230 -0.246 0.226 0.499 105 L N -3.155 117.999 121.223 -0.114 0.000 1.665 105 L HA 0.044 4.344 4.340 -0.066 0.000 0.152 105 L C -1.391 175.436 176.870 -0.072 0.000 1.320 105 L CA 1.116 55.909 54.840 -0.078 0.000 1.147 105 L CB 1.655 43.676 42.059 -0.065 0.000 2.398 105 L HN 0.201 8.195 8.230 -0.144 0.149 0.483 106 K N -0.461 119.892 120.400 -0.078 0.000 3.264 106 K HA -0.332 3.957 4.320 -0.051 0.000 0.267 106 K C 0.256 176.833 176.600 -0.038 0.000 0.886 106 K CA 1.097 57.349 56.287 -0.059 0.000 0.665 106 K CB -1.831 30.627 32.500 -0.071 0.000 1.447 106 K HN -0.010 8.458 8.250 -0.091 -0.272 0.464 107 S N -2.461 113.218 115.700 -0.035 0.000 2.440 107 S HA -0.253 4.203 4.470 -0.024 0.000 0.240 107 S C 0.293 174.882 174.600 -0.018 0.000 1.014 107 S CA 1.718 59.904 58.200 -0.025 0.000 0.980 107 S CB 0.393 63.579 63.200 -0.023 0.000 0.775 107 S HN -0.025 8.253 8.310 -0.039 0.008 0.499 108 D N 0.000 120.390 120.400 -0.016 0.000 6.856 108 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 108 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 108 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 108 D HN 0.000 8.318 8.370 -0.020 0.040 0.683