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 2vrg_2_A DATA FIRST_RESID 67 DATA SEQUENCE MSPQELQLHY FKMHDYDGNN LLDGLELSTA ITHVHKEEGS EQAPLMSEDE DATA SEQUENCE LINIIDGVLR DDDKNNDGYI DYAEFAKSLQ 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 67 M HA 0.000 4.447 4.480 -0.056 0.000 0.227 67 M C 0.000 176.273 176.300 -0.045 0.000 1.140 67 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 67 M CB 0.000 32.526 32.600 -0.123 0.000 1.302 68 S N 0.940 116.623 115.700 -0.029 0.000 2.646 68 S HA 0.483 4.945 4.470 -0.014 0.000 0.276 68 S C -0.651 173.941 174.600 -0.014 0.000 1.222 68 S CA -1.561 56.630 58.200 -0.015 0.000 1.014 68 S CB 0.029 63.225 63.200 -0.007 0.000 0.991 68 S HN 0.310 8.951 8.310 -0.027 -0.348 0.533 69 P HA -0.305 4.099 4.420 -0.027 0.000 0.214 69 P C 1.132 178.421 177.300 -0.017 0.000 1.163 69 P CA 2.790 65.879 63.100 -0.017 0.000 0.889 69 P CB 0.124 31.820 31.700 -0.006 0.000 0.790 70 Q N -3.891 115.915 119.800 0.010 0.000 2.084 70 Q HA -0.431 3.942 4.340 0.055 0.000 0.202 70 Q C 1.612 177.660 176.000 0.081 0.000 0.978 70 Q CA 3.226 59.057 55.803 0.046 0.000 0.844 70 Q CB -1.021 27.740 28.738 0.039 0.000 0.898 70 Q HN 0.471 8.746 8.270 0.008 0.000 0.426 71 E N -1.672 118.558 120.200 0.051 0.000 2.216 71 E HA -0.194 4.220 4.350 0.107 0.000 0.192 71 E C 2.364 179.011 176.600 0.078 0.000 0.988 71 E CA 1.629 58.072 56.400 0.072 0.000 0.834 71 E CB -0.645 29.080 29.700 0.041 0.000 0.772 71 E HN -0.565 7.811 8.360 0.027 0.000 0.479 72 L N -0.440 120.789 121.223 0.010 0.000 2.362 72 L HA -0.273 4.129 4.340 0.103 0.000 0.219 72 L C 2.069 178.794 176.870 -0.243 0.000 1.134 72 L CA 2.235 57.062 54.840 -0.021 0.000 0.807 72 L CB -0.485 41.541 42.059 -0.056 0.000 0.927 72 L HN 0.295 8.408 8.230 -0.007 0.113 0.447 73 Q N -1.026 118.645 119.800 -0.216 0.000 2.049 73 Q HA -0.314 3.521 4.340 -0.842 0.000 0.198 73 Q C 2.485 178.466 176.000 -0.031 0.000 0.971 73 Q CA 2.951 58.557 55.803 -0.327 0.000 0.833 73 Q CB -0.245 28.404 28.738 -0.149 0.000 0.896 73 Q HN -0.535 7.553 8.270 -0.070 0.141 0.434 74 L N -1.351 120.079 121.223 0.345 0.000 2.265 74 L HA -0.284 4.541 4.340 0.809 0.000 0.215 74 L C 1.275 178.327 176.870 0.304 0.000 1.117 74 L CA 1.815 56.955 54.840 0.500 0.000 0.782 74 L CB -0.290 41.972 42.059 0.338 0.000 0.914 74 L HN -0.634 7.720 8.230 0.322 0.070 0.441 75 H N 0.055 119.176 119.070 0.084 0.000 2.423 75 H HA -0.244 4.373 4.556 0.102 0.000 0.297 75 H C 1.829 177.238 175.328 0.136 0.000 1.075 75 H CA 3.817 59.920 56.048 0.093 0.000 1.342 75 H CB -0.059 29.742 29.762 0.065 0.000 1.395 75 H HN 0.055 8.268 8.280 0.186 0.179 0.530 76 Y N -2.886 117.184 120.300 -0.384 0.000 2.314 76 Y HA -0.413 3.775 4.550 -0.604 0.000 0.293 76 Y C 1.486 177.006 175.900 -0.634 0.000 1.129 76 Y CA 0.719 58.428 58.100 -0.651 0.000 1.201 76 Y CB 0.137 38.064 38.460 -0.889 0.000 0.999 76 Y HN -0.698 7.408 8.280 -0.083 0.124 0.541 77 F N -1.224 118.464 119.950 -0.437 0.000 2.084 77 F HA -0.320 4.191 4.527 -0.027 0.000 0.296 77 F C 1.033 176.818 175.800 -0.024 0.000 1.111 77 F CA 2.735 60.706 58.000 -0.048 0.000 1.224 77 F CB 0.815 40.069 39.000 0.423 0.000 0.991 77 F HN -0.728 7.399 8.300 -0.088 0.120 0.471 78 K N -4.333 116.200 120.400 0.221 0.000 2.418 78 K HA -0.074 4.297 4.320 0.085 0.000 0.195 78 K C 2.133 178.712 176.600 -0.035 0.000 1.035 78 K CA -0.221 56.136 56.287 0.115 0.000 1.003 78 K CB -0.649 31.973 32.500 0.202 0.000 0.793 78 K HN 0.305 8.624 8.250 0.301 0.112 0.494 79 M N -0.651 118.851 119.600 -0.163 0.000 2.146 79 M HA -0.282 3.990 4.480 -0.331 0.009 0.256 79 M C 0.420 176.689 176.300 -0.052 0.000 1.075 79 M CA 2.651 57.796 55.300 -0.259 0.000 1.082 79 M CB -0.018 32.337 32.600 -0.408 0.000 1.355 79 M HN -0.534 7.460 8.290 -0.179 0.189 0.402 80 H N -7.262 111.657 119.070 -0.252 0.000 3.297 80 H HA 0.136 4.619 4.556 -0.122 0.000 0.254 80 H C -2.137 172.798 175.328 -0.656 0.000 1.192 80 H CA -1.323 54.543 56.048 -0.304 0.000 1.058 80 H CB 2.052 31.654 29.762 -0.267 0.000 1.777 80 H HN -0.314 7.859 8.280 -0.146 0.020 0.696 81 D N 1.065 121.220 120.400 -0.408 0.000 2.398 81 D HA -0.079 4.590 4.640 -0.669 -0.430 0.250 81 D C -0.131 175.977 176.300 -0.321 0.000 1.287 81 D CA -0.131 53.582 54.000 -0.478 0.000 0.992 81 D CB -1.012 39.565 40.800 -0.372 0.000 1.071 81 D HN -0.824 7.275 8.370 -0.237 0.128 0.514 82 Y N 0.779 120.985 120.300 -0.156 0.000 2.682 82 Y HA 0.295 4.799 4.550 -0.077 0.000 0.251 82 Y C -0.620 175.215 175.900 -0.109 0.000 1.172 82 Y CA -1.691 56.336 58.100 -0.123 0.000 1.186 82 Y CB 0.392 38.756 38.460 -0.160 0.000 1.216 82 Y HN -0.480 7.223 8.280 -1.244 -0.169 0.540 83 D N -0.865 119.548 120.400 0.022 0.000 2.417 83 D HA -0.033 4.664 4.640 0.096 0.000 0.207 83 D C 1.503 177.800 176.300 -0.005 0.000 1.075 83 D CA -0.264 53.753 54.000 0.029 0.000 0.851 83 D CB -0.149 40.622 40.800 -0.049 0.000 0.976 83 D HN -0.517 7.689 8.370 -0.159 0.068 0.505 84 G N -0.185 108.605 108.800 -0.017 0.000 2.153 84 G HA2 -0.456 3.517 3.960 0.022 0.000 0.252 84 G HA3 -0.456 3.519 3.960 0.026 0.000 0.252 84 G C 0.515 175.419 174.900 0.007 0.000 0.994 84 G CA 0.415 45.521 45.100 0.010 0.000 0.698 84 G HN 0.164 8.430 8.290 -0.041 0.000 0.521 85 N N 0.323 119.002 118.700 -0.034 0.000 2.280 85 N HA -0.094 4.653 4.740 0.012 0.000 0.192 85 N C 0.392 175.908 175.510 0.009 0.000 1.109 85 N CA -0.585 52.453 53.050 -0.021 0.000 0.855 85 N CB 0.699 39.148 38.487 -0.064 0.000 0.974 85 N HN -0.049 8.674 8.380 -0.080 -0.391 0.482 86 N N -4.691 114.013 118.700 0.007 0.000 2.753 86 N HA -0.520 4.305 4.740 0.142 0.000 0.251 86 N C -2.388 173.139 175.510 0.028 0.000 1.097 86 N CA 1.830 54.970 53.050 0.150 0.000 0.786 86 N CB -0.736 37.948 38.487 0.329 0.000 1.137 86 N HN 0.086 8.389 8.380 -0.036 0.056 0.566 87 L N -4.462 116.666 121.223 -0.159 0.000 2.309 87 L HA 0.393 4.696 4.340 -0.062 0.000 0.261 87 L C -0.917 175.740 176.870 -0.355 0.000 1.021 87 L CA -2.161 52.582 54.840 -0.163 0.000 0.823 87 L CB 3.756 45.794 42.059 -0.035 0.000 1.366 87 L HN -0.233 8.173 8.230 -0.185 -0.288 0.423 88 L N 0.386 121.453 121.223 -0.260 0.000 2.342 88 L HA 0.587 5.075 4.340 -0.377 -0.375 0.276 88 L C -0.459 176.266 176.870 -0.243 0.000 0.997 88 L CA -1.503 53.170 54.840 -0.277 0.000 0.838 88 L CB 1.712 43.674 42.059 -0.162 0.000 1.224 88 L HN -0.051 8.138 8.230 -0.070 0.000 0.416 89 D N 4.503 124.669 120.400 -0.391 0.000 2.451 89 D HA 0.045 4.671 4.640 -0.023 0.000 0.259 89 D C 1.044 177.342 176.300 -0.002 0.000 1.201 89 D CA -1.133 52.728 54.000 -0.232 0.000 1.028 89 D CB 2.334 42.941 40.800 -0.321 0.000 1.095 89 D HN -0.501 7.828 8.370 -0.418 -0.209 0.539 90 G N -1.951 106.903 108.800 0.091 0.000 2.491 90 G HA2 -0.267 3.738 3.960 0.074 0.000 0.218 90 G HA3 -0.267 3.734 3.960 0.068 0.000 0.218 90 G C 1.593 176.518 174.900 0.041 0.000 1.180 90 G CA 2.509 47.649 45.100 0.068 0.000 0.774 90 G HN 0.510 8.895 8.290 0.158 0.000 0.562 91 L N -2.562 118.691 121.223 0.049 0.000 2.270 91 L HA 0.226 4.606 4.340 0.068 0.000 0.210 91 L C 2.058 179.016 176.870 0.147 0.000 1.104 91 L CA 1.427 56.316 54.840 0.081 0.000 0.804 91 L CB -0.428 41.683 42.059 0.088 0.000 0.937 91 L HN -0.727 7.851 8.230 0.044 -0.322 0.450 92 E N 1.394 121.637 120.200 0.072 0.000 2.028 92 E HA -0.246 4.262 4.350 0.263 0.000 0.190 92 E C 2.430 179.071 176.600 0.068 0.000 0.984 92 E CA 2.445 58.869 56.400 0.039 0.000 0.800 92 E CB 0.460 29.971 29.700 -0.314 0.000 0.758 92 E HN -0.174 8.515 8.360 0.002 -0.328 0.448 93 L N -0.336 120.866 121.223 -0.036 0.000 2.456 93 L HA -0.140 4.142 4.340 -0.097 0.000 0.224 93 L C 1.162 178.000 176.870 -0.053 0.000 1.148 93 L CA 1.230 56.037 54.840 -0.056 0.000 0.825 93 L CB -0.476 41.570 42.059 -0.022 0.000 0.937 93 L HN 0.694 8.779 8.230 -0.050 0.115 0.450 94 S N -0.292 115.395 115.700 -0.023 0.000 2.402 94 S HA -0.268 4.176 4.470 -0.043 0.000 0.233 94 S C 1.416 175.945 174.600 -0.120 0.000 1.030 94 S CA 3.532 61.702 58.200 -0.049 0.000 1.003 94 S CB -0.524 62.669 63.200 -0.012 0.000 0.813 94 S HN -0.203 7.932 8.310 0.023 0.189 0.477 95 T N -0.413 114.016 114.554 -0.208 0.000 3.054 95 T HA -0.009 4.215 4.350 -0.209 0.000 0.259 95 T C -0.067 174.518 174.700 -0.192 0.000 1.092 95 T CA 2.480 64.419 62.100 -0.267 0.000 1.121 95 T CB 0.286 68.832 68.868 -0.537 0.000 0.912 95 T HN -0.636 7.462 8.240 -0.195 0.024 0.489 96 A N -0.361 122.337 122.820 -0.204 0.000 1.956 96 A HA -0.004 4.102 4.320 -0.357 0.000 0.212 96 A C 1.045 178.470 177.584 -0.266 0.000 1.188 96 A CA 2.006 53.874 52.037 -0.283 0.000 0.675 96 A CB 0.493 19.322 19.000 -0.285 0.000 0.845 96 A HN -0.453 7.418 8.150 -0.172 0.176 0.455 97 I N -1.880 118.602 120.570 -0.147 0.000 2.567 97 I HA -0.349 3.781 4.170 -0.065 0.000 0.257 97 I C 1.650 177.711 176.117 -0.093 0.000 1.184 97 I CA 1.824 63.075 61.300 -0.083 0.000 1.451 97 I CB -1.406 36.577 38.000 -0.029 0.000 1.089 97 I HN 0.654 8.792 8.210 -0.121 0.000 0.441 98 T N 0.360 114.834 114.554 -0.132 0.000 2.897 98 T HA -0.347 3.918 4.350 -0.142 0.000 0.271 98 T C 0.736 175.226 174.700 -0.348 0.000 1.084 98 T CA 4.995 66.980 62.100 -0.190 0.000 1.123 98 T CB -0.354 68.403 68.868 -0.185 0.000 0.865 98 T HN 0.210 8.344 8.240 -0.127 0.030 0.496 99 H N -0.461 118.409 119.070 -0.334 0.000 2.788 99 H HA 0.212 4.636 4.556 -0.219 0.000 0.262 99 H C 1.953 177.033 175.328 -0.415 0.000 0.968 99 H CA 2.118 57.901 56.048 -0.441 0.000 1.218 99 H CB 1.905 31.208 29.762 -0.764 0.000 1.443 99 H HN -0.106 7.868 8.280 -0.227 0.169 0.478 100 V N 1.329 121.065 119.914 -0.297 0.000 2.237 100 V HA -0.333 3.951 4.120 0.272 0.000 0.245 100 V C 0.618 176.775 176.094 0.105 0.000 1.046 100 V CA 3.842 66.165 62.300 0.040 0.000 1.007 100 V CB -0.093 31.784 31.823 0.090 0.000 0.638 100 V HN 0.286 8.074 8.190 -0.365 0.183 0.445 101 H N 0.884 119.948 119.070 -0.010 0.000 3.216 101 H HA -0.088 4.486 4.556 0.029 0.000 0.263 101 H C -1.410 173.904 175.328 -0.024 0.000 1.601 101 H CA -0.729 55.318 56.048 -0.002 0.000 1.509 101 H CB -1.634 28.119 29.762 -0.014 0.000 1.759 101 H HN -0.445 7.807 8.280 0.123 0.102 0.533 102 K N 4.549 124.855 120.400 -0.157 0.000 2.349 102 K HA 0.088 4.355 4.320 -0.089 0.000 0.288 102 K C -0.431 176.034 176.600 -0.225 0.000 1.058 102 K CA -0.930 55.280 56.287 -0.128 0.000 0.953 102 K CB 0.204 32.685 32.500 -0.031 0.000 0.997 102 K HN -0.437 7.712 8.250 -0.100 0.041 0.477 103 E N 5.711 125.831 120.200 -0.134 0.000 2.045 103 E HA -0.130 4.109 4.350 -0.185 0.000 0.190 103 E C 0.229 176.791 176.600 -0.063 0.000 0.968 103 E CA 1.808 58.147 56.400 -0.101 0.000 0.813 103 E CB 0.475 30.175 29.700 0.001 0.000 0.780 103 E HN 0.468 8.783 8.360 -0.075 0.000 0.455 104 E N -3.251 116.926 120.200 -0.038 0.000 3.388 104 E HA 0.252 4.588 4.350 -0.024 0.000 0.214 104 E C -0.817 175.773 176.600 -0.016 0.000 1.040 104 E CA -0.405 55.982 56.400 -0.023 0.000 1.327 104 E CB 0.290 29.983 29.700 -0.013 0.000 1.243 104 E HN 0.078 8.416 8.360 -0.036 0.000 0.444 105 G N -0.154 108.636 108.800 -0.017 0.000 2.348 105 G HA2 -0.050 3.916 3.960 0.009 0.000 0.296 105 G HA3 -0.050 3.914 3.960 0.006 0.000 0.296 105 G C -1.969 172.940 174.900 0.015 0.000 1.258 105 G CA 0.038 45.140 45.100 0.003 0.000 0.868 105 G HN -0.534 7.680 8.290 -0.032 0.057 0.488 106 S N -2.066 113.661 115.700 0.046 0.000 2.807 106 S HA 0.256 4.765 4.470 0.066 0.000 0.247 106 S C 0.930 175.623 174.600 0.155 0.000 1.078 106 S CA 1.685 59.932 58.200 0.079 0.000 0.867 106 S CB 1.656 64.896 63.200 0.066 0.000 0.797 106 S HN 0.057 8.396 8.310 0.049 0.000 0.515 107 E N 0.435 120.729 120.200 0.157 0.000 2.166 107 E HA 0.166 4.742 4.350 0.377 0.000 0.192 107 E C 0.701 177.447 176.600 0.243 0.000 0.967 107 E CA 0.532 57.083 56.400 0.252 0.000 0.840 107 E CB -0.215 29.596 29.700 0.184 0.000 0.795 107 E HN 0.036 8.462 8.360 0.110 0.000 0.470 108 Q N -0.237 119.627 119.800 0.106 0.000 2.239 108 Q HA -0.207 4.163 4.340 0.050 0.000 0.286 108 Q C -1.139 174.795 176.000 -0.112 0.000 1.102 108 Q CA 0.007 55.822 55.803 0.021 0.000 0.936 108 Q CB -0.275 28.467 28.738 0.006 0.000 1.127 108 Q HN -0.031 8.291 8.270 0.087 0.000 0.380 109 A N 6.205 128.834 122.820 -0.318 0.000 2.444 109 A HA 0.395 4.642 4.320 -0.517 -0.238 0.273 109 A C -0.507 176.942 177.584 -0.225 0.000 1.136 109 A CA -2.638 49.096 52.037 -0.505 0.000 0.799 109 A CB 0.144 18.640 19.000 -0.839 0.000 1.081 109 A HN 0.256 8.252 8.150 -0.256 0.000 0.509 110 P HA 0.021 4.403 4.420 -0.063 0.000 0.230 110 P C -1.592 175.666 177.300 -0.068 0.000 1.791 110 P CA -1.269 61.787 63.100 -0.073 0.000 1.020 110 P CB -1.509 30.177 31.700 -0.024 0.000 1.977 111 L N 3.545 124.717 121.223 -0.085 0.000 2.546 111 L HA -0.142 4.157 4.340 -0.068 0.000 0.272 111 L C -0.368 176.478 176.870 -0.041 0.000 1.327 111 L CA 0.561 55.362 54.840 -0.065 0.000 1.199 111 L CB -0.926 41.095 42.059 -0.063 0.000 1.401 111 L HN -0.064 8.024 8.230 -0.105 0.079 0.440 112 M N 3.058 122.638 119.600 -0.033 0.000 2.553 112 M HA 0.141 4.609 4.480 -0.020 0.000 0.255 112 M C 0.320 176.607 176.300 -0.021 0.000 1.181 112 M CA 1.041 56.328 55.300 -0.022 0.000 1.210 112 M CB 0.846 33.438 32.600 -0.014 0.000 1.280 112 M HN 0.362 8.601 8.290 -0.037 0.030 0.495 113 S N -1.330 114.355 115.700 -0.025 0.000 2.652 113 S HA 0.308 4.765 4.470 -0.022 0.000 0.273 113 S C -0.714 173.868 174.600 -0.030 0.000 1.172 113 S CA -0.819 57.366 58.200 -0.024 0.000 1.009 113 S CB 1.830 65.018 63.200 -0.020 0.000 1.094 113 S HN -0.569 7.724 8.310 -0.028 0.000 0.471 114 E N 5.827 126.010 120.200 -0.029 0.000 2.118 114 E HA -0.407 3.919 4.350 -0.039 0.000 0.195 114 E C 1.310 177.891 176.600 -0.032 0.000 0.992 114 E CA 3.120 59.500 56.400 -0.033 0.000 0.804 114 E CB 0.060 29.744 29.700 -0.027 0.000 0.741 114 E HN 0.455 8.799 8.360 -0.025 0.000 0.458 115 D N -0.789 119.595 120.400 -0.027 0.000 2.097 115 D HA -0.289 4.336 4.640 -0.024 0.000 0.197 115 D C 2.335 178.615 176.300 -0.034 0.000 0.984 115 D CA 3.538 57.522 54.000 -0.026 0.000 0.826 115 D CB -0.333 40.455 40.800 -0.020 0.000 0.973 115 D HN 0.084 8.427 8.370 -0.024 0.013 0.460 116 E N -0.444 119.735 120.200 -0.036 0.000 2.110 116 E HA -0.262 4.060 4.350 -0.045 0.000 0.193 116 E C 2.100 178.660 176.600 -0.067 0.000 0.988 116 E CA 2.723 59.095 56.400 -0.046 0.000 0.804 116 E CB -0.296 29.381 29.700 -0.037 0.000 0.745 116 E HN -0.043 8.298 8.360 -0.031 0.000 0.458 117 L N -0.181 121.005 121.223 -0.061 0.000 2.083 117 L HA -0.271 4.013 4.340 -0.093 0.000 0.209 117 L C 1.743 178.567 176.870 -0.077 0.000 1.083 117 L CA 3.227 58.022 54.840 -0.075 0.000 0.752 117 L CB -0.083 41.940 42.059 -0.061 0.000 0.899 117 L HN 0.356 8.375 8.230 -0.049 0.182 0.433 118 I N -0.482 120.054 120.570 -0.057 0.000 2.226 118 I HA -0.682 3.462 4.170 -0.043 0.000 0.245 118 I C 1.528 177.614 176.117 -0.052 0.000 1.100 118 I CA 4.584 65.856 61.300 -0.046 0.000 1.374 118 I CB -0.493 37.489 38.000 -0.030 0.000 1.057 118 I HN 0.566 8.553 8.210 -0.049 0.194 0.413 119 N N 0.296 118.960 118.700 -0.060 0.000 2.244 119 N HA -0.242 4.469 4.740 -0.049 0.000 0.183 119 N C 2.470 177.917 175.510 -0.104 0.000 1.016 119 N CA 3.040 56.051 53.050 -0.065 0.000 0.866 119 N CB -0.643 37.809 38.487 -0.057 0.000 0.980 119 N HN -0.135 8.136 8.380 -0.056 0.075 0.430 120 I N 1.170 121.648 120.570 -0.153 0.000 2.226 120 I HA -0.423 3.538 4.170 -0.348 0.000 0.245 120 I C 1.416 177.420 176.117 -0.189 0.000 1.100 120 I CA 2.953 64.084 61.300 -0.280 0.000 1.374 120 I CB -0.244 37.532 38.000 -0.373 0.000 1.057 120 I HN 0.328 8.245 8.210 -0.131 0.214 0.413 121 I N -0.388 120.119 120.570 -0.106 0.000 2.179 121 I HA -0.679 3.470 4.170 -0.035 0.000 0.242 121 I C 1.415 177.516 176.117 -0.027 0.000 1.088 121 I CA 4.571 65.842 61.300 -0.048 0.000 1.357 121 I CB -0.580 37.400 38.000 -0.032 0.000 1.051 121 I HN 0.065 8.031 8.210 -0.101 0.184 0.409 122 D N 0.488 120.869 120.400 -0.033 0.000 2.116 122 D HA -0.456 4.183 4.640 -0.002 0.000 0.193 122 D C 2.239 178.527 176.300 -0.020 0.000 0.998 122 D CA 3.669 57.658 54.000 -0.019 0.000 0.836 122 D CB -0.046 40.739 40.800 -0.024 0.000 0.951 122 D HN 0.143 8.379 8.370 -0.044 0.109 0.449 123 G N -0.923 107.851 108.800 -0.044 0.000 2.475 123 G HA2 -0.312 3.611 3.960 -0.061 0.000 0.220 123 G HA3 -0.312 3.634 3.960 -0.023 0.000 0.220 123 G C 1.708 176.606 174.900 -0.003 0.000 1.125 123 G CA 2.278 47.357 45.100 -0.035 0.000 0.755 123 G HN 0.240 8.375 8.290 -0.069 0.114 0.565 124 V N 3.804 123.721 119.914 0.005 0.000 2.270 124 V HA -0.307 4.045 4.120 0.061 -0.195 0.245 124 V C 1.892 178.012 176.094 0.043 0.000 1.043 124 V CA 3.323 65.650 62.300 0.045 0.000 1.014 124 V CB -0.000 31.861 31.823 0.064 0.000 0.645 124 V HN -0.841 7.217 8.190 -0.020 0.120 0.447 125 L N -4.174 117.070 121.223 0.035 0.000 2.633 125 L HA -0.238 4.129 4.340 0.044 0.000 0.235 125 L C 1.454 178.327 176.870 0.006 0.000 1.163 125 L CA 2.650 57.509 54.840 0.031 0.000 0.859 125 L CB -1.367 40.715 42.059 0.039 0.000 0.973 125 L HN -0.237 7.942 8.230 0.027 0.067 0.451 126 R N -4.161 116.343 120.500 0.007 0.000 2.310 126 R HA 0.061 4.396 4.340 -0.009 0.000 0.199 126 R C 0.195 176.497 176.300 0.005 0.000 0.891 126 R CA 1.699 57.799 56.100 -0.001 0.000 1.060 126 R CB 0.990 31.287 30.300 -0.004 0.000 1.188 126 R HN -0.609 7.444 8.270 0.012 0.224 0.607 127 D N -1.462 118.948 120.400 0.015 0.000 2.753 127 D HA 0.066 4.714 4.640 0.015 0.000 0.291 127 D C -0.042 176.277 176.300 0.032 0.000 1.075 127 D CA 1.904 55.916 54.000 0.021 0.000 0.946 127 D CB 1.898 42.713 40.800 0.024 0.000 1.376 127 D HN 0.063 8.257 8.370 0.019 0.188 0.482 128 D N -0.713 119.715 120.400 0.048 0.000 2.312 128 D HA -0.169 4.506 4.640 0.058 0.000 0.211 128 D C -0.005 176.329 176.300 0.056 0.000 0.964 128 D CA 2.694 56.732 54.000 0.063 0.000 0.877 128 D CB 0.478 41.335 40.800 0.094 0.000 0.924 128 D HN -0.713 7.685 8.370 0.048 0.000 0.515 129 D N -0.197 120.230 120.400 0.046 0.000 2.416 129 D HA 0.014 4.956 4.640 0.047 -0.273 0.240 129 D C 1.325 177.635 176.300 0.017 0.000 1.250 129 D CA -0.350 53.670 54.000 0.034 0.000 0.967 129 D CB -0.340 40.472 40.800 0.019 0.000 1.059 129 D HN -0.104 8.266 8.370 0.042 0.025 0.512 130 K N 6.458 126.869 120.400 0.018 0.000 2.366 130 K HA -0.075 4.252 4.320 0.011 0.000 0.198 130 K C 0.228 176.831 176.600 0.004 0.000 1.044 130 K CA 0.497 56.791 56.287 0.011 0.000 0.973 130 K CB -0.530 31.976 32.500 0.010 0.000 0.767 130 K HN -0.069 8.372 8.250 0.024 -0.176 0.475 131 N N -3.601 115.101 118.700 0.003 0.000 2.187 131 N HA 0.054 4.794 4.740 -0.001 0.000 0.212 131 N C -0.928 174.574 175.510 -0.013 0.000 1.152 131 N CA -0.864 52.185 53.050 -0.001 0.000 0.872 131 N CB -0.381 38.110 38.487 0.007 0.000 1.025 131 N HN -0.748 7.726 8.380 0.007 -0.090 0.514 132 N N -2.817 115.870 118.700 -0.022 0.000 2.754 132 N HA -0.362 4.541 4.740 -0.045 -0.190 0.248 132 N C -0.812 174.654 175.510 -0.073 0.000 1.093 132 N CA 1.149 54.173 53.050 -0.042 0.000 0.699 132 N CB -1.277 37.190 38.487 -0.033 0.000 1.016 132 N HN -0.390 8.011 8.380 -0.014 -0.030 0.552 133 D N -2.266 118.083 120.400 -0.085 0.000 2.349 133 D HA 0.069 4.623 4.640 -0.143 0.000 0.214 133 D C 1.321 177.404 176.300 -0.363 0.000 1.063 133 D CA -0.225 53.685 54.000 -0.150 0.000 0.847 133 D CB 0.223 40.990 40.800 -0.056 0.000 0.933 133 D HN -0.226 8.557 8.370 -0.054 -0.446 0.513 134 G N -2.142 106.498 108.800 -0.268 0.000 2.267 134 G HA2 -0.430 3.221 3.960 -0.516 0.000 0.257 134 G HA3 -0.430 3.426 3.960 -0.174 0.000 0.257 134 G C -0.831 173.925 174.900 -0.241 0.000 0.998 134 G CA 0.454 45.353 45.100 -0.336 0.000 0.620 134 G HN 0.317 8.892 8.290 -0.145 -0.372 0.529 135 Y N -2.694 117.619 120.300 0.023 0.000 2.650 135 Y HA 0.254 4.882 4.550 0.020 -0.066 0.331 135 Y C -0.854 175.077 175.900 0.051 0.000 1.082 135 Y CA -2.809 55.306 58.100 0.026 0.000 1.171 135 Y CB 3.401 41.870 38.460 0.015 0.000 1.326 135 Y HN -0.581 7.733 8.280 -0.190 -0.148 0.513 136 I N 0.452 121.180 120.570 0.264 0.000 2.339 136 I HA 0.103 4.524 4.170 0.180 -0.143 0.290 136 I C -1.668 174.610 176.117 0.268 0.000 0.994 136 I CA -1.532 59.910 61.300 0.237 0.000 1.191 136 I CB 2.299 40.469 38.000 0.283 0.000 1.343 136 I HN -0.199 8.165 8.210 0.257 0.000 0.458 137 D N 8.744 129.249 120.400 0.176 0.000 2.432 137 D HA 0.201 5.057 4.640 0.362 0.000 0.258 137 D C -0.239 175.971 176.300 -0.149 0.000 1.146 137 D CA -1.909 52.202 54.000 0.186 0.000 1.015 137 D CB 2.881 43.759 40.800 0.131 0.000 1.107 137 D HN 0.392 9.231 8.370 0.119 -0.398 0.529 138 Y N 2.192 122.358 120.300 -0.223 0.000 2.114 138 Y HA -0.529 2.782 4.550 -2.065 0.000 0.282 138 Y C 1.181 176.513 175.900 -0.947 0.000 1.165 138 Y CA 4.460 62.025 58.100 -0.892 0.000 1.148 138 Y CB 0.157 38.386 38.460 -0.384 0.000 0.972 138 Y HN 0.586 9.068 8.280 0.336 0.000 0.504 139 A N -4.230 118.435 122.820 -0.258 0.000 2.019 139 A HA -0.330 3.917 4.320 -0.121 0.000 0.219 139 A C 2.163 179.609 177.584 -0.231 0.000 1.164 139 A CA 3.019 54.953 52.037 -0.173 0.000 0.644 139 A CB -1.007 17.965 19.000 -0.046 0.000 0.805 139 A HN -0.161 8.228 8.150 -0.082 -0.288 0.449 140 E N -0.764 119.282 120.200 -0.257 0.000 2.051 140 E HA -0.241 4.076 4.350 -0.054 0.000 0.189 140 E C 2.527 179.094 176.600 -0.056 0.000 0.979 140 E CA 2.817 59.154 56.400 -0.105 0.000 0.803 140 E CB 0.279 29.973 29.700 -0.012 0.000 0.761 140 E HN -0.514 7.486 8.360 -0.319 0.169 0.451 141 F N -2.970 116.998 119.950 0.030 0.000 2.367 141 F HA -0.070 4.498 4.527 0.068 0.000 0.298 141 F C 1.353 177.129 175.800 -0.039 0.000 1.094 141 F CA 0.093 58.115 58.000 0.037 0.000 1.409 141 F CB -1.415 37.644 39.000 0.100 0.000 1.064 141 F HN -0.309 7.664 8.300 -0.545 0.000 0.528 142 A N 0.912 123.609 122.820 -0.205 0.000 1.933 142 A HA -0.302 3.998 4.320 -0.033 0.000 0.218 142 A C 1.634 179.194 177.584 -0.039 0.000 1.175 142 A CA 2.759 54.704 52.037 -0.154 0.000 0.628 142 A CB -0.659 18.126 19.000 -0.359 0.000 0.814 142 A HN 0.450 8.120 8.150 -0.766 0.020 0.444 143 K N -4.113 116.264 120.400 -0.039 0.000 2.228 143 K HA -0.245 4.075 4.320 0.000 0.000 0.202 143 K C 2.339 178.962 176.600 0.038 0.000 1.051 143 K CA 2.670 58.958 56.287 0.001 0.000 0.960 143 K CB 0.055 32.551 32.500 -0.005 0.000 0.743 143 K HN -0.386 7.810 8.250 -0.089 0.000 0.458 144 S N -0.072 115.674 115.700 0.076 0.000 2.414 144 S HA -0.199 4.316 4.470 0.075 0.000 0.227 144 S C 1.023 175.689 174.600 0.110 0.000 1.022 144 S CA 2.650 60.912 58.200 0.104 0.000 0.958 144 S CB 0.172 63.465 63.200 0.156 0.000 0.797 144 S HN -0.628 7.580 8.310 0.081 0.151 0.493 145 L N -4.708 116.605 121.223 0.149 0.000 2.627 145 L HA 0.321 4.761 4.340 0.168 0.000 0.233 145 L C -0.220 176.697 176.870 0.079 0.000 1.144 145 L CA -0.265 54.670 54.840 0.159 0.000 0.892 145 L CB -1.217 40.979 42.059 0.228 0.000 1.039 145 L HN -0.299 7.929 8.230 0.165 0.100 0.442 146 Q N 0.000 119.830 119.800 0.049 0.000 2.315 146 Q HA 0.000 4.355 4.340 0.025 0.000 0.214 146 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 146 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 146 Q HN 0.000 8.097 8.270 0.054 0.205 0.481