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 1e1p_9_A DATA FIRST_RESID 125 DATA SEQUENCE LGGYMLGSAM SRPIIHFGSD YEDRYYRENM HRYPNQVYYR PMDEYNNQNN DATA SEQUENCE FVHDcVNITI KQHTVTTTTK GENFTETDVK MMERVVEQMc ITQYERESQA DATA SEQUENCE YYQR 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 125 L HA 0.000 4.405 4.340 0.108 0.000 0.249 125 L C 0.000 176.898 176.870 0.047 0.000 1.165 125 L CA 0.000 54.887 54.840 0.079 0.000 0.813 125 L CB 0.000 42.119 42.059 0.100 0.000 0.961 126 G N 0.270 109.064 108.800 -0.010 0.000 1.894 126 G HA2 -0.120 3.751 3.960 -0.148 0.000 0.076 126 G HA3 -0.120 3.801 3.960 -0.064 0.000 0.076 126 G C -0.554 174.276 174.900 -0.118 0.000 0.954 126 G CA -0.195 44.851 45.100 -0.089 0.000 1.214 126 G HN -0.270 8.024 8.290 0.006 0.000 0.409 127 G N 1.543 110.194 108.800 -0.248 0.000 3.993 127 G HA2 0.196 4.024 3.960 -0.220 0.000 0.294 127 G HA3 0.196 4.085 3.960 -0.118 0.000 0.294 127 G C -1.075 173.664 174.900 -0.269 0.000 1.043 127 G CA -0.574 44.396 45.100 -0.216 0.000 0.839 127 G HN 0.129 8.184 8.290 -0.392 0.000 0.516 128 Y N -0.330 119.915 120.300 -0.092 0.000 2.296 128 Y HA -0.171 4.395 4.550 -0.148 -0.105 0.343 128 Y C 0.070 175.917 175.900 -0.088 0.000 1.292 128 Y CA 0.603 58.641 58.100 -0.103 0.000 1.490 128 Y CB 1.388 39.802 38.460 -0.077 0.000 1.359 128 Y HN -0.595 7.636 8.280 -0.082 0.000 0.599 129 M N -3.883 115.730 119.600 0.022 0.000 2.667 129 M HA 0.374 4.859 4.480 0.008 0.000 0.286 129 M C -2.272 173.886 176.300 -0.236 0.000 1.270 129 M CA -0.903 54.331 55.300 -0.111 0.000 0.826 129 M CB 3.511 35.970 32.600 -0.235 0.000 1.743 129 M HN 0.809 9.090 8.290 -0.016 0.000 0.460 130 L N 0.216 121.261 121.223 -0.298 0.000 2.322 130 L HA 0.710 4.776 4.340 -0.718 -0.157 0.281 130 L C -0.008 176.709 176.870 -0.255 0.000 1.014 130 L CA -1.528 53.003 54.840 -0.515 0.000 0.815 130 L CB 2.436 44.133 42.059 -0.603 0.000 1.247 130 L HN 0.089 8.209 8.230 -0.183 0.000 0.421 131 G N 4.758 113.529 108.800 -0.048 0.000 2.510 131 G HA2 0.170 4.600 3.960 0.463 0.000 0.280 131 G HA3 0.170 4.241 3.960 0.185 0.000 0.280 131 G C -1.192 173.747 174.900 0.066 0.000 1.386 131 G CA -1.228 43.989 45.100 0.194 0.000 1.047 131 G HN 0.289 8.571 8.290 -0.013 0.000 0.527 132 S N -1.044 114.710 115.700 0.091 0.000 2.546 132 S HA -0.175 4.311 4.470 0.028 0.000 0.290 132 S C 0.847 175.459 174.600 0.021 0.000 1.290 132 S CA 0.700 58.926 58.200 0.044 0.000 1.069 132 S CB 0.758 63.987 63.200 0.049 0.000 0.846 132 S HN 0.188 8.584 8.310 0.143 0.000 0.495 133 A N 8.720 131.542 122.820 0.004 0.000 3.004 133 A HA -0.040 4.382 4.320 -0.012 -0.110 0.252 133 A C -0.554 177.034 177.584 0.007 0.000 1.802 133 A CA 0.050 52.086 52.037 -0.003 0.000 1.424 133 A CB -1.975 17.021 19.000 -0.006 0.000 1.005 133 A HN 0.550 8.702 8.150 0.004 0.000 0.631 134 M N -0.711 118.896 119.600 0.013 0.000 1.868 134 M HA -0.053 4.435 4.480 0.013 0.000 0.227 134 M C -0.852 175.456 176.300 0.013 0.000 1.334 134 M CA 0.488 55.797 55.300 0.015 0.000 0.974 134 M CB 0.757 33.370 32.600 0.020 0.000 1.303 134 M HN -0.332 7.897 8.290 0.016 0.070 0.446 135 S N -0.889 114.818 115.700 0.011 0.000 2.423 135 S HA -0.056 4.417 4.470 0.005 0.000 0.244 135 S C -0.942 173.668 174.600 0.017 0.000 1.267 135 S CA 0.665 58.870 58.200 0.009 0.000 0.988 135 S CB 0.928 64.131 63.200 0.005 0.000 0.978 135 S HN 0.002 8.320 8.310 0.012 0.000 0.506 136 R N -2.773 117.737 120.500 0.017 0.000 2.473 136 R HA 0.369 4.737 4.340 0.046 0.000 0.303 136 R C -2.055 174.265 176.300 0.032 0.000 1.002 136 R CA -2.955 53.166 56.100 0.036 0.000 0.884 136 R CB 0.607 30.930 30.300 0.037 0.000 1.173 136 R HN 0.095 8.370 8.270 0.008 0.000 0.464 137 P HA 0.097 4.522 4.420 0.009 0.000 0.271 137 P C -2.175 175.157 177.300 0.053 0.000 1.244 137 P CA -0.509 62.604 63.100 0.023 0.000 0.793 137 P CB 0.989 32.695 31.700 0.010 0.000 0.984 138 I N -2.684 117.889 120.570 0.004 0.000 2.740 138 I HA 0.488 4.794 4.170 0.227 0.000 0.303 138 I C -0.155 175.868 176.117 -0.157 0.000 1.044 138 I CA -1.969 59.338 61.300 0.013 0.000 1.064 138 I CB 3.145 41.102 38.000 -0.070 0.000 1.249 138 I HN -0.160 8.028 8.210 -0.036 0.000 0.433 139 I N 3.078 123.497 120.570 -0.253 0.000 2.499 139 I HA 0.194 4.091 4.170 -0.456 0.000 0.288 139 I C -1.325 174.165 176.117 -1.044 0.000 1.048 139 I CA -1.049 59.919 61.300 -0.552 0.000 1.062 139 I CB 2.708 40.471 38.000 -0.395 0.000 1.238 139 I HN 0.002 8.215 8.210 0.006 0.000 0.426 140 H N 4.224 122.950 119.070 -0.572 0.000 2.551 140 H HA 0.156 4.358 4.556 -0.591 0.000 0.358 140 H C -0.642 174.316 175.328 -0.618 0.000 1.151 140 H CA 0.348 56.062 56.048 -0.557 0.000 1.374 140 H CB 1.149 30.788 29.762 -0.205 0.000 1.473 140 H HN 0.258 8.177 8.280 -0.603 0.000 0.574 141 F N 0.601 120.648 119.950 0.162 0.000 2.835 141 F HA 0.146 4.703 4.527 0.050 0.000 0.341 141 F C 0.610 176.451 175.800 0.068 0.000 0.940 141 F CA 0.448 58.494 58.000 0.076 0.000 1.125 141 F CB 1.243 40.268 39.000 0.041 0.000 0.974 141 F HN 0.576 8.892 8.300 0.027 0.000 0.601 142 G N -2.596 106.342 108.800 0.229 0.000 4.103 142 G HA2 -0.145 3.910 3.960 0.158 0.000 0.163 142 G HA3 -0.145 3.885 3.960 0.117 0.000 0.163 142 G C -1.091 173.878 174.900 0.115 0.000 0.840 142 G CA 1.182 46.373 45.100 0.151 0.000 0.905 142 G HN -0.046 8.371 8.290 0.212 0.000 0.377 143 S N -0.709 115.076 115.700 0.142 0.000 2.587 143 S HA 0.160 4.664 4.470 0.057 0.000 0.269 143 S C -1.514 173.179 174.600 0.155 0.000 1.154 143 S CA -1.178 57.093 58.200 0.119 0.000 0.824 143 S CB 1.832 65.119 63.200 0.145 0.000 1.118 143 S HN -0.783 7.640 8.310 0.189 0.000 0.462 144 D N 2.779 123.254 120.400 0.124 0.000 2.350 144 D HA -0.133 4.625 4.640 0.197 0.000 0.216 144 D C 1.686 178.114 176.300 0.214 0.000 0.968 144 D CA 2.141 56.235 54.000 0.157 0.000 0.894 144 D CB 0.075 40.938 40.800 0.106 0.000 0.909 144 D HN 0.370 8.788 8.370 0.080 0.000 0.520 145 Y N 0.397 120.767 120.300 0.116 0.000 2.053 145 Y HA -0.452 4.175 4.550 0.128 0.000 0.277 145 Y C 1.377 177.405 175.900 0.214 0.000 1.159 145 Y CA 2.860 61.038 58.100 0.128 0.000 1.125 145 Y CB -0.018 38.484 38.460 0.071 0.000 0.969 145 Y HN -0.153 8.260 8.280 0.306 0.050 0.492 146 E N -3.156 117.004 120.200 -0.066 0.000 2.358 146 E HA -0.313 3.751 4.350 -0.478 0.000 0.195 146 E C 1.956 178.821 176.600 0.442 0.000 1.010 146 E CA 2.569 58.947 56.400 -0.036 0.000 0.856 146 E CB -0.473 29.291 29.700 0.107 0.000 0.795 146 E HN -0.527 7.922 8.360 0.148 0.000 0.504 147 D N 1.954 122.538 120.400 0.307 0.000 2.084 147 D HA -0.218 4.650 4.640 0.381 0.000 0.199 147 D C 1.671 178.051 176.300 0.133 0.000 0.981 147 D CA 3.518 57.666 54.000 0.247 0.000 0.841 147 D CB 0.385 41.281 40.800 0.160 0.000 0.997 147 D HN -0.848 7.490 8.370 0.221 0.165 0.454 148 R N -0.108 120.446 120.500 0.090 0.000 2.081 148 R HA -0.376 3.919 4.340 -0.076 0.000 0.235 148 R C 1.926 178.236 176.300 0.017 0.000 1.131 148 R CA 3.220 59.334 56.100 0.023 0.000 0.960 148 R CB -0.178 30.178 30.300 0.093 0.000 0.856 148 R HN 0.123 8.361 8.270 0.137 0.114 0.436 149 Y N 0.225 120.473 120.300 -0.086 0.000 2.014 149 Y HA -0.560 3.966 4.550 -0.041 0.000 0.272 149 Y C 1.543 177.411 175.900 -0.053 0.000 1.164 149 Y CA 4.169 62.201 58.100 -0.112 0.000 1.114 149 Y CB -0.136 38.084 38.460 -0.400 0.000 0.961 149 Y HN 0.446 8.691 8.280 0.133 0.115 0.489 150 Y N -2.124 118.215 120.300 0.066 0.000 2.224 150 Y HA -0.421 3.937 4.550 -0.320 0.000 0.289 150 Y C 1.440 177.264 175.900 -0.126 0.000 1.146 150 Y CA 2.289 60.355 58.100 -0.057 0.000 1.182 150 Y CB -0.209 38.416 38.460 0.274 0.000 0.983 150 Y HN -0.680 7.934 8.280 0.556 0.000 0.524 151 R N -1.666 118.260 120.500 -0.955 0.000 2.200 151 R HA -0.316 3.235 4.340 -1.315 0.000 0.208 151 R C 1.452 177.492 176.300 -0.433 0.000 1.033 151 R CA 2.965 58.469 56.100 -0.992 0.000 1.000 151 R CB -0.147 29.632 30.300 -0.868 0.000 0.906 151 R HN -0.031 7.742 8.270 -0.693 0.081 0.462 152 E N -1.120 118.915 120.200 -0.275 0.000 2.086 152 E HA -0.168 4.124 4.350 -0.096 0.000 0.190 152 E C 1.869 178.434 176.600 -0.058 0.000 0.975 152 E CA 2.635 58.962 56.400 -0.122 0.000 0.813 152 E CB 0.439 30.103 29.700 -0.060 0.000 0.768 152 E HN 0.003 8.202 8.360 -0.268 0.000 0.457 153 N N -0.393 118.182 118.700 -0.207 0.000 2.520 153 N HA -0.222 4.442 4.740 -0.127 0.000 0.185 153 N C 1.729 177.094 175.510 -0.242 0.000 1.068 153 N CA 2.114 55.027 53.050 -0.229 0.000 0.911 153 N CB -0.218 38.005 38.487 -0.439 0.000 0.961 153 N HN -0.332 7.870 8.380 -0.296 0.000 0.446 154 M N -0.549 118.850 119.600 -0.335 0.000 3.092 154 M HA -0.612 3.390 4.480 -0.797 0.000 0.270 154 M C 1.476 177.638 176.300 -0.231 0.000 1.042 154 M CA 4.508 59.560 55.300 -0.414 0.000 1.052 154 M CB -0.030 32.431 32.600 -0.232 0.000 1.250 154 M HN -0.085 7.852 8.290 -0.352 0.142 0.529 155 H N -4.794 114.195 119.070 -0.135 0.000 1.453 155 H HA -0.478 4.069 4.556 -0.015 0.000 0.090 155 H C 1.100 176.472 175.328 0.073 0.000 0.828 155 H CA 3.202 59.231 56.048 -0.032 0.000 1.901 155 H CB -1.549 28.186 29.762 -0.046 0.000 2.257 155 H HN 0.351 8.409 8.280 -0.370 0.000 0.961 156 R N -0.942 119.718 120.500 0.267 0.000 2.112 156 R HA -0.303 4.268 4.340 0.385 0.000 0.242 156 R C 0.861 177.474 176.300 0.521 0.000 1.137 156 R CA 1.896 58.259 56.100 0.438 0.000 0.944 156 R CB -0.119 30.559 30.300 0.630 0.000 0.857 156 R HN -0.247 8.132 8.270 0.225 0.025 0.435 157 Y N -0.531 119.842 120.300 0.121 0.000 2.652 157 Y HA -0.136 4.158 4.550 -0.427 0.000 0.344 157 Y C -0.464 175.455 175.900 0.032 0.000 1.254 157 Y CA -2.376 55.675 58.100 -0.083 0.000 1.480 157 Y CB -1.533 36.894 38.460 -0.056 0.000 1.345 157 Y HN -0.307 8.044 8.280 0.294 0.106 0.617 158 P HA 0.249 4.787 4.420 0.196 0.000 0.289 158 P C -1.845 175.501 177.300 0.077 0.000 1.299 158 P CA -0.674 62.501 63.100 0.125 0.000 0.766 158 P CB 2.390 34.144 31.700 0.090 0.000 1.226 159 N N -4.877 113.854 118.700 0.052 0.000 2.271 159 N HA -0.071 4.690 4.740 0.034 0.000 0.267 159 N C -0.508 175.009 175.510 0.012 0.000 0.987 159 N CA 0.365 53.435 53.050 0.032 0.000 0.824 159 N CB 0.702 39.209 38.487 0.033 0.000 1.775 159 N HN 0.077 8.489 8.380 0.053 0.000 0.728 160 Q N -0.093 119.704 119.800 -0.004 0.000 2.382 160 Q HA 0.145 4.596 4.340 -0.003 -0.114 0.229 160 Q C -1.320 174.650 176.000 -0.050 0.000 1.006 160 Q CA -0.358 55.425 55.803 -0.033 0.000 0.916 160 Q CB 1.778 30.464 28.738 -0.088 0.000 1.235 160 Q HN -0.490 7.779 8.270 -0.000 0.000 0.512 161 V N -6.988 112.901 119.914 -0.043 0.000 3.078 161 V HA 0.411 4.521 4.120 -0.016 0.000 0.311 161 V C -2.837 173.253 176.094 -0.006 0.000 1.138 161 V CA -2.517 59.776 62.300 -0.012 0.000 1.007 161 V CB 3.199 35.024 31.823 0.003 0.000 1.045 161 V HN -0.457 7.899 8.190 0.012 -0.158 0.432 162 Y N 1.149 121.473 120.300 0.040 0.000 2.360 162 Y HA 0.845 5.506 4.550 -0.136 -0.192 0.337 162 Y C -0.508 175.374 175.900 -0.030 0.000 1.039 162 Y CA -1.337 56.717 58.100 -0.077 0.000 1.109 162 Y CB 2.233 40.569 38.460 -0.208 0.000 1.201 162 Y HN 0.167 8.551 8.280 0.175 0.000 0.458 163 Y N -2.697 117.633 120.300 0.050 0.000 2.788 163 Y HA 0.316 4.862 4.550 -0.007 0.000 0.335 163 Y C -2.309 173.702 175.900 0.185 0.000 1.287 163 Y CA -1.533 56.564 58.100 -0.005 0.000 1.068 163 Y CB 1.360 39.613 38.460 -0.345 0.000 1.340 163 Y HN 0.847 8.944 8.280 -0.304 0.000 0.449 164 R N 0.023 120.621 120.500 0.164 0.000 2.410 164 R HA 0.326 4.611 4.340 -0.091 0.000 0.288 164 R C -1.809 174.577 176.300 0.142 0.000 1.051 164 R CA -2.779 53.307 56.100 -0.023 0.000 1.021 164 R CB -0.450 29.652 30.300 -0.330 0.000 1.032 164 R HN 0.090 8.502 8.270 0.238 0.000 0.481 165 P HA -0.112 4.434 4.420 0.210 0.000 0.267 165 P C 0.127 177.556 177.300 0.216 0.000 1.200 165 P CA -0.368 62.818 63.100 0.144 0.000 0.772 165 P CB 0.625 32.361 31.700 0.059 0.000 0.855 166 M N 2.145 121.896 119.600 0.251 0.000 2.219 166 M HA -0.495 4.109 4.480 0.207 0.000 0.340 166 M C 0.075 176.464 176.300 0.149 0.000 1.135 166 M CA 2.232 57.647 55.300 0.191 0.000 0.976 166 M CB 0.301 33.000 32.600 0.165 0.000 1.713 166 M HN 0.186 8.657 8.290 0.302 0.000 0.457 167 D N 1.482 121.966 120.400 0.141 0.000 1.018 167 D HA -0.138 4.563 4.640 0.102 0.000 0.859 167 D C -0.043 176.327 176.300 0.117 0.000 0.471 167 D CA 1.266 55.337 54.000 0.117 0.000 1.249 167 D CB 0.497 41.360 40.800 0.105 0.000 1.833 167 D HN 0.233 8.848 8.370 0.144 -0.158 0.363 168 E N -3.927 116.359 120.200 0.144 0.000 1.232 168 E HA -0.132 4.315 4.350 0.092 -0.042 0.212 168 E C -0.611 176.089 176.600 0.167 0.000 1.047 168 E CA 0.686 57.160 56.400 0.124 0.000 1.026 168 E CB -0.218 29.541 29.700 0.097 0.000 4.760 168 E HN -0.339 8.154 8.360 0.181 -0.024 0.657 169 Y N 0.658 121.009 120.300 0.085 0.000 2.333 169 Y HA -0.284 4.317 4.550 0.085 0.000 0.290 169 Y C -0.264 175.725 175.900 0.148 0.000 1.144 169 Y CA 2.128 60.293 58.100 0.109 0.000 1.228 169 Y CB 0.445 38.977 38.460 0.121 0.000 0.985 169 Y HN -0.453 8.204 8.280 0.325 -0.182 0.542 170 N N -1.157 117.764 118.700 0.368 0.000 2.292 170 N HA -0.365 4.616 4.740 0.402 0.000 0.242 170 N C -1.736 173.844 175.510 0.118 0.000 1.243 170 N CA 0.962 54.162 53.050 0.250 0.000 0.851 170 N CB 0.920 39.467 38.487 0.099 0.000 1.093 170 N HN 0.097 8.658 8.380 0.333 0.018 0.450 171 N N 0.192 118.927 118.700 0.058 0.000 3.449 171 N HA -0.045 4.689 4.740 -0.011 0.000 0.312 171 N C -1.299 174.099 175.510 -0.186 0.000 1.557 171 N CA -0.945 52.092 53.050 -0.022 0.000 0.864 171 N CB 0.942 39.423 38.487 -0.009 0.000 1.799 171 N HN -0.155 8.237 8.380 0.019 0.000 0.554 172 Q N -0.524 119.146 119.800 -0.217 0.000 1.896 172 Q HA -0.128 3.613 4.340 -0.998 0.000 0.205 172 Q C 1.175 177.046 176.000 -0.216 0.000 0.978 172 Q CA 2.856 58.404 55.803 -0.424 0.000 0.850 172 Q CB 0.615 29.225 28.738 -0.214 0.000 0.908 172 Q HN 0.478 8.682 8.270 -0.109 0.000 0.431 173 N N -2.310 116.341 118.700 -0.080 0.000 2.290 173 N HA -0.172 4.567 4.740 -0.001 0.000 0.179 173 N C 1.420 176.976 175.510 0.077 0.000 1.016 173 N CA 3.076 56.125 53.050 -0.002 0.000 0.871 173 N CB -1.110 37.372 38.487 -0.008 0.000 0.987 173 N HN 0.096 8.431 8.380 -0.074 0.000 0.431 174 N N -0.552 118.184 118.700 0.059 0.000 2.084 174 N HA -0.276 4.497 4.740 0.056 0.000 0.190 174 N C 1.689 177.343 175.510 0.239 0.000 1.030 174 N CA 3.376 56.471 53.050 0.075 0.000 0.849 174 N CB -0.345 38.114 38.487 -0.047 0.000 1.012 174 N HN 0.302 8.686 8.380 0.008 0.000 0.423 175 F N -0.547 119.460 119.950 0.097 0.000 2.046 175 F HA -0.332 4.401 4.527 0.342 0.000 0.297 175 F C 1.396 177.243 175.800 0.078 0.000 1.123 175 F CA 3.234 61.328 58.000 0.156 0.000 1.199 175 F CB 0.008 39.046 39.000 0.063 0.000 0.972 175 F HN -0.368 8.114 8.300 0.303 0.000 0.474 176 V N -0.659 119.410 119.914 0.259 0.000 2.255 176 V HA -0.647 3.414 4.120 -0.099 0.000 0.247 176 V C 1.482 177.566 176.094 -0.018 0.000 1.051 176 V CA 5.374 67.703 62.300 0.048 0.000 1.018 176 V CB -0.578 31.283 31.823 0.062 0.000 0.641 176 V HN -0.584 7.738 8.190 0.323 0.062 0.445 177 H N -0.157 118.915 119.070 0.002 0.000 2.321 177 H HA -0.391 4.150 4.556 -0.025 0.000 0.300 177 H C 2.414 177.744 175.328 0.003 0.000 1.087 177 H CA 4.552 60.597 56.048 -0.006 0.000 1.319 177 H CB 0.202 29.966 29.762 0.003 0.000 1.379 177 H HN 0.530 8.824 8.280 0.204 0.109 0.501 178 D N -0.955 119.541 120.400 0.159 0.000 2.183 178 D HA -0.219 4.500 4.640 0.131 0.000 0.203 178 D C 2.024 178.325 176.300 0.001 0.000 0.969 178 D CA 3.546 57.632 54.000 0.142 0.000 0.842 178 D CB 0.081 41.076 40.800 0.326 0.000 0.957 178 D HN -0.479 8.029 8.370 0.231 0.000 0.484 179 c N 1.719 120.267 118.600 -0.088 0.000 2.432 179 c HA -0.099 4.551 4.570 -0.120 -0.152 0.277 179 c C 2.507 176.505 174.090 -0.154 0.000 1.249 179 c CA 3.033 59.255 56.329 -0.177 0.000 1.725 179 c CB -1.517 40.733 42.510 -0.433 0.000 2.028 179 c HN -0.150 7.891 8.230 -0.090 0.134 0.477 180 V N 1.715 121.520 119.914 -0.181 0.000 2.233 180 V HA -0.640 3.377 4.120 -0.172 0.000 0.247 180 V C 1.723 177.708 176.094 -0.181 0.000 1.050 180 V CA 5.210 67.392 62.300 -0.196 0.000 1.010 180 V CB -0.522 31.148 31.823 -0.255 0.000 0.637 180 V HN 0.514 8.589 8.190 -0.191 0.000 0.444 181 N N -1.223 117.365 118.700 -0.186 0.000 2.094 181 N HA -0.325 4.331 4.740 -0.141 0.000 0.191 181 N C 2.520 177.963 175.510 -0.112 0.000 1.023 181 N CA 3.286 56.258 53.050 -0.130 0.000 0.857 181 N CB -0.151 38.299 38.487 -0.062 0.000 1.013 181 N HN -0.373 7.872 8.380 -0.226 0.000 0.426 182 I N -0.815 119.673 120.570 -0.137 0.000 2.233 182 I HA -0.240 3.802 4.170 -0.213 0.000 0.243 182 I C 1.753 177.764 176.117 -0.176 0.000 1.093 182 I CA 2.915 64.082 61.300 -0.222 0.000 1.380 182 I CB -0.798 36.966 38.000 -0.393 0.000 1.067 182 I HN 0.417 8.435 8.210 -0.125 0.117 0.413 183 T N 2.247 116.743 114.554 -0.098 0.000 2.812 183 T HA -0.306 4.092 4.350 0.080 0.000 0.264 183 T C 2.055 176.753 174.700 -0.004 0.000 1.042 183 T CA 4.907 67.010 62.100 0.006 0.000 1.140 183 T CB -0.153 68.727 68.868 0.021 0.000 0.870 183 T HN 0.132 8.222 8.240 -0.111 0.083 0.445 184 I N -0.569 119.956 120.570 -0.075 0.000 2.226 184 I HA -0.401 3.712 4.170 -0.094 0.000 0.245 184 I C 2.241 178.342 176.117 -0.027 0.000 1.100 184 I CA 1.925 63.172 61.300 -0.088 0.000 1.374 184 I CB -1.485 36.423 38.000 -0.154 0.000 1.057 184 I HN 0.329 8.475 8.210 -0.107 0.000 0.413 185 K N 1.515 121.883 120.400 -0.054 0.000 2.009 185 K HA -0.222 4.085 4.320 -0.022 0.000 0.210 185 K C 2.241 178.820 176.600 -0.036 0.000 1.049 185 K CA 2.971 59.230 56.287 -0.047 0.000 0.929 185 K CB -0.340 32.109 32.500 -0.084 0.000 0.714 185 K HN -0.222 7.905 8.250 -0.083 0.073 0.440 186 Q N -5.336 114.422 119.800 -0.071 0.000 2.515 186 Q HA -0.157 4.125 4.340 -0.096 0.000 0.214 186 Q C 0.694 176.692 176.000 -0.003 0.000 0.971 186 Q CA 0.024 55.776 55.803 -0.084 0.000 0.952 186 Q CB -1.032 27.577 28.738 -0.214 0.000 0.999 186 Q HN -0.166 7.870 8.270 -0.094 0.178 0.524 187 H N -3.368 115.701 119.070 -0.002 0.000 2.755 187 H HA 0.084 4.707 4.556 0.113 0.000 0.273 187 H C -0.157 175.261 175.328 0.149 0.000 1.055 187 H CA 0.744 56.830 56.048 0.064 0.000 1.191 187 H CB 2.316 32.061 29.762 -0.029 0.000 1.536 187 H HN -0.198 7.940 8.280 0.128 0.219 0.529 188 T N -2.582 112.080 114.554 0.180 0.000 3.058 188 T HA 0.024 4.554 4.350 0.300 0.000 0.247 188 T C 1.465 176.217 174.700 0.086 0.000 0.987 188 T CA 2.037 64.243 62.100 0.177 0.000 1.062 188 T CB 1.719 70.658 68.868 0.119 0.000 1.048 188 T HN -0.054 8.108 8.240 0.100 0.138 0.468 189 V N 3.309 123.242 119.914 0.033 0.000 2.270 189 V HA -0.321 3.803 4.120 0.006 0.000 0.245 189 V C 2.366 178.456 176.094 -0.007 0.000 1.043 189 V CA 4.434 66.734 62.300 0.001 0.000 1.014 189 V CB -1.132 30.675 31.823 -0.027 0.000 0.645 189 V HN 0.711 8.807 8.190 0.024 0.108 0.447 190 T N 0.155 114.697 114.554 -0.019 0.000 2.737 190 T HA -0.334 3.997 4.350 -0.032 0.000 0.269 190 T C 1.958 176.647 174.700 -0.017 0.000 1.040 190 T CA 3.998 66.080 62.100 -0.029 0.000 1.142 190 T CB -0.581 68.254 68.868 -0.055 0.000 0.861 190 T HN 0.192 8.416 8.240 -0.027 0.000 0.456 191 T N 2.280 116.844 114.554 0.016 0.000 2.915 191 T HA -0.214 4.115 4.350 -0.034 0.000 0.269 191 T C 1.248 175.925 174.700 -0.039 0.000 1.071 191 T CA 4.294 66.392 62.100 -0.002 0.000 1.132 191 T CB -0.510 68.417 68.868 0.099 0.000 0.878 191 T HN 0.229 8.404 8.240 0.049 0.095 0.479 192 T N -0.021 114.526 114.554 -0.013 0.000 3.007 192 T HA -0.123 4.211 4.350 -0.026 0.000 0.270 192 T C 0.475 175.160 174.700 -0.026 0.000 1.107 192 T CA 2.877 64.966 62.100 -0.018 0.000 1.118 192 T CB -0.168 68.698 68.868 -0.003 0.000 0.889 192 T HN -0.438 7.787 8.240 0.007 0.018 0.506 193 T N 0.572 115.109 114.554 -0.029 0.000 3.215 193 T HA 0.096 4.430 4.350 -0.027 0.000 0.271 193 T C -0.858 173.821 174.700 -0.035 0.000 1.012 193 T CA -0.319 61.764 62.100 -0.029 0.000 0.899 193 T CB 0.294 69.148 68.868 -0.023 0.000 1.089 193 T HN -0.469 7.589 8.240 -0.028 0.166 0.552 194 K N -0.714 119.657 120.400 -0.049 0.000 2.609 194 K HA 0.252 4.545 4.320 -0.045 0.000 0.195 194 K C 0.558 177.111 176.600 -0.079 0.000 1.144 194 K CA -0.421 55.832 56.287 -0.057 0.000 1.084 194 K CB 0.793 33.259 32.500 -0.056 0.000 0.877 194 K HN -0.389 7.655 8.250 -0.055 0.173 0.540 195 G N 0.393 109.146 108.800 -0.078 0.000 2.143 195 G HA2 -0.444 3.473 3.960 -0.072 0.000 0.248 195 G HA3 -0.444 3.477 3.960 -0.065 0.000 0.248 195 G C -0.014 174.808 174.900 -0.130 0.000 0.991 195 G CA 0.641 45.691 45.100 -0.083 0.000 0.689 195 G HN -0.262 7.990 8.290 -0.064 0.000 0.522 196 E N -0.219 119.862 120.200 -0.198 0.000 2.374 196 E HA -0.073 4.078 4.350 -0.331 0.000 0.260 196 E C -0.652 175.725 176.600 -0.372 0.000 1.101 196 E CA -0.571 55.602 56.400 -0.379 0.000 0.907 196 E CB 1.349 30.680 29.700 -0.614 0.000 1.014 196 E HN -0.641 7.595 8.360 -0.165 0.025 0.427 197 N N 1.916 120.344 118.700 -0.454 0.000 2.898 197 N HA 0.109 4.792 4.740 -0.096 0.000 0.245 197 N C -1.255 174.231 175.510 -0.039 0.000 1.185 197 N CA -0.719 52.222 53.050 -0.183 0.000 0.879 197 N CB 0.013 38.445 38.487 -0.092 0.000 1.157 197 N HN 0.169 8.203 8.380 -0.577 0.000 0.503 198 F N 3.242 123.227 119.950 0.058 0.000 2.532 198 F HA 0.319 5.066 4.527 0.085 -0.169 0.365 198 F C 0.054 175.880 175.800 0.043 0.000 1.112 198 F CA -2.642 55.398 58.000 0.067 0.000 1.082 198 F CB 0.336 39.381 39.000 0.076 0.000 1.319 198 F HN -0.007 8.352 8.300 0.098 0.000 0.457 199 T N 1.383 116.073 114.554 0.226 0.000 2.754 199 T HA 0.095 4.509 4.350 0.107 0.000 0.286 199 T C 0.735 175.482 174.700 0.078 0.000 0.997 199 T CA -1.440 60.734 62.100 0.124 0.000 0.982 199 T CB 1.822 70.752 68.868 0.103 0.000 1.027 199 T HN 0.148 8.880 8.240 0.253 -0.341 0.529 200 E N 0.513 120.736 120.200 0.038 0.000 2.118 200 E HA -0.368 3.977 4.350 -0.010 0.000 0.195 200 E C 1.518 178.098 176.600 -0.034 0.000 0.992 200 E CA 4.191 60.589 56.400 -0.002 0.000 0.804 200 E CB -0.213 29.484 29.700 -0.006 0.000 0.741 200 E HN 0.554 8.937 8.360 0.039 0.000 0.458 201 T N -0.720 113.821 114.554 -0.021 0.000 2.821 201 T HA -0.297 3.988 4.350 -0.108 0.000 0.267 201 T C 2.125 176.786 174.700 -0.066 0.000 1.046 201 T CA 4.477 66.540 62.100 -0.061 0.000 1.139 201 T CB -0.871 67.975 68.868 -0.036 0.000 0.871 201 T HN -0.117 8.115 8.240 0.009 0.013 0.454 202 D N 2.735 123.147 120.400 0.019 0.000 2.097 202 D HA -0.201 4.505 4.640 0.110 0.000 0.195 202 D C 2.411 178.639 176.300 -0.120 0.000 0.989 202 D CA 3.037 57.068 54.000 0.051 0.000 0.827 202 D CB -0.714 40.191 40.800 0.174 0.000 0.966 202 D HN -0.774 7.525 8.370 0.053 0.103 0.456 203 V N 0.764 120.594 119.914 -0.139 0.000 2.255 203 V HA -0.529 3.382 4.120 -0.348 0.000 0.247 203 V C 1.588 177.529 176.094 -0.256 0.000 1.051 203 V CA 4.490 66.656 62.300 -0.224 0.000 1.018 203 V CB -0.181 31.571 31.823 -0.117 0.000 0.641 203 V HN 0.275 8.434 8.190 -0.053 0.000 0.445 204 K N -0.237 120.039 120.400 -0.206 0.000 2.063 204 K HA -0.289 4.099 4.320 -0.200 -0.187 0.208 204 K C 2.907 179.315 176.600 -0.320 0.000 1.048 204 K CA 3.185 59.333 56.287 -0.230 0.000 0.928 204 K CB -0.269 32.107 32.500 -0.207 0.000 0.713 204 K HN 0.024 8.072 8.250 -0.155 0.109 0.442 205 M N -0.385 118.986 119.600 -0.382 0.000 2.108 205 M HA -0.442 3.634 4.480 -0.673 0.000 0.261 205 M C 2.186 178.229 176.300 -0.430 0.000 1.066 205 M CA 3.949 58.974 55.300 -0.458 0.000 1.107 205 M CB 0.034 32.472 32.600 -0.271 0.000 1.356 205 M HN -0.079 7.944 8.290 -0.304 0.085 0.406 206 M N -0.130 119.118 119.600 -0.588 0.000 2.067 206 M HA -0.570 3.355 4.480 -0.924 0.000 0.260 206 M C 1.916 177.935 176.300 -0.468 0.000 1.069 206 M CA 4.688 59.512 55.300 -0.793 0.000 1.117 206 M CB -0.020 31.946 32.600 -1.057 0.000 1.334 206 M HN -0.230 7.665 8.290 -0.517 0.085 0.407 207 E N -1.066 118.917 120.200 -0.362 0.000 2.114 207 E HA -0.499 3.693 4.350 -0.263 0.000 0.199 207 E C 2.490 178.967 176.600 -0.204 0.000 1.008 207 E CA 3.467 59.710 56.400 -0.261 0.000 0.810 207 E CB -0.526 29.044 29.700 -0.216 0.000 0.739 207 E HN 0.317 8.349 8.360 -0.370 0.106 0.456 208 R N -1.219 119.176 120.500 -0.176 0.000 2.082 208 R HA -0.323 3.975 4.340 -0.069 0.000 0.234 208 R C 2.531 178.766 176.300 -0.108 0.000 1.136 208 R CA 3.280 59.327 56.100 -0.088 0.000 0.935 208 R CB -0.037 30.288 30.300 0.041 0.000 0.842 208 R HN -0.116 8.027 8.270 -0.210 0.001 0.430 209 V N 0.351 120.165 119.914 -0.167 0.000 2.324 209 V HA -0.369 3.689 4.120 -0.102 0.000 0.250 209 V C 1.601 177.626 176.094 -0.116 0.000 1.060 209 V CA 3.382 65.596 62.300 -0.143 0.000 1.042 209 V CB -0.369 31.350 31.823 -0.173 0.000 0.650 209 V HN -0.540 7.511 8.190 -0.232 0.000 0.450 210 V N -0.758 119.058 119.914 -0.164 0.000 2.427 210 V HA -0.463 3.589 4.120 -0.112 0.000 0.248 210 V C 2.076 178.103 176.094 -0.110 0.000 1.051 210 V CA 3.982 66.197 62.300 -0.143 0.000 1.048 210 V CB -1.249 30.459 31.823 -0.191 0.000 0.666 210 V HN 0.456 8.503 8.190 -0.225 0.009 0.456 211 E N 0.464 120.599 120.200 -0.109 0.000 2.049 211 E HA -0.495 3.806 4.350 -0.081 0.000 0.198 211 E C 2.525 179.100 176.600 -0.041 0.000 1.007 211 E CA 3.820 60.174 56.400 -0.076 0.000 0.809 211 E CB -0.402 29.259 29.700 -0.065 0.000 0.749 211 E HN -0.057 8.226 8.360 -0.128 0.000 0.450 212 Q N -1.738 118.040 119.800 -0.038 0.000 2.030 212 Q HA -0.302 4.037 4.340 -0.003 0.000 0.204 212 Q C 2.793 178.794 176.000 0.001 0.000 0.986 212 Q CA 2.797 58.591 55.803 -0.015 0.000 0.843 212 Q CB -0.330 28.395 28.738 -0.021 0.000 0.904 212 Q HN -0.636 7.602 8.270 -0.055 0.000 0.420 213 M N 0.600 120.192 119.600 -0.012 0.000 2.117 213 M HA -0.385 4.104 4.480 0.014 0.000 0.262 213 M C 2.699 179.006 176.300 0.011 0.000 1.065 213 M CA 4.578 59.878 55.300 -0.000 0.000 1.114 213 M CB 0.039 32.631 32.600 -0.014 0.000 1.361 213 M HN -0.038 8.233 8.290 -0.032 0.000 0.408 214 c N -0.210 118.384 118.600 -0.011 0.000 2.466 214 c HA -0.320 4.235 4.570 -0.025 0.000 0.278 214 c C 2.055 176.250 174.090 0.174 0.000 1.288 214 c CA 4.244 60.577 56.329 0.006 0.000 1.722 214 c CB -1.874 40.552 42.510 -0.140 0.000 2.017 214 c HN 0.301 8.508 8.230 -0.038 0.000 0.488 215 I N 0.484 121.121 120.570 0.111 0.000 2.163 215 I HA -0.657 3.577 4.170 0.107 0.000 0.243 215 I C 2.068 178.298 176.117 0.188 0.000 1.085 215 I CA 4.777 66.152 61.300 0.126 0.000 1.347 215 I CB -0.319 37.714 38.000 0.055 0.000 1.044 215 I HN 0.527 8.766 8.210 0.048 0.000 0.408 216 T N 0.955 115.577 114.554 0.113 0.000 2.684 216 T HA -0.451 3.949 4.350 0.083 0.000 0.267 216 T C 2.290 177.044 174.700 0.090 0.000 1.036 216 T CA 4.816 66.968 62.100 0.086 0.000 1.148 216 T CB -0.630 68.269 68.868 0.050 0.000 0.863 216 T HN 0.149 8.324 8.240 0.079 0.113 0.436 217 Q N 2.736 122.598 119.800 0.103 0.000 2.050 217 Q HA -0.337 4.040 4.340 0.061 0.000 0.202 217 Q C 1.984 178.032 176.000 0.079 0.000 0.980 217 Q CA 3.626 59.480 55.803 0.085 0.000 0.840 217 Q CB -0.417 28.357 28.738 0.060 0.000 0.898 217 Q HN -0.021 8.198 8.270 0.110 0.118 0.424 218 Y N 0.350 120.613 120.300 -0.062 0.000 2.207 218 Y HA -0.479 3.817 4.550 -0.422 0.000 0.287 218 Y C 1.668 177.452 175.900 -0.193 0.000 1.156 218 Y CA 3.647 61.568 58.100 -0.299 0.000 1.182 218 Y CB -0.135 38.013 38.460 -0.521 0.000 0.979 218 Y HN 0.189 8.660 8.280 0.318 0.000 0.521 219 E N -0.716 119.426 120.200 -0.096 0.000 2.051 219 E HA -0.389 3.708 4.350 -0.423 0.000 0.192 219 E C 2.614 179.103 176.600 -0.185 0.000 0.991 219 E CA 3.169 59.450 56.400 -0.198 0.000 0.799 219 E CB -0.533 29.165 29.700 -0.004 0.000 0.748 219 E HN -0.356 7.974 8.360 0.136 0.112 0.449 220 R N -1.152 119.294 120.500 -0.090 0.000 2.091 220 R HA -0.318 3.992 4.340 -0.050 0.000 0.238 220 R C 2.924 179.166 176.300 -0.096 0.000 1.136 220 R CA 3.461 59.524 56.100 -0.062 0.000 0.959 220 R CB -0.278 30.014 30.300 -0.013 0.000 0.856 220 R HN -0.325 7.920 8.270 -0.042 0.000 0.437 221 E N -1.163 118.961 120.200 -0.127 0.000 2.153 221 E HA -0.272 4.045 4.350 -0.054 0.000 0.194 221 E C 2.496 178.942 176.600 -0.257 0.000 0.988 221 E CA 2.666 58.986 56.400 -0.132 0.000 0.811 221 E CB -0.567 29.074 29.700 -0.099 0.000 0.746 221 E HN -0.236 8.053 8.360 -0.118 0.000 0.466 222 S N 0.549 115.970 115.700 -0.466 0.000 2.345 222 S HA -0.367 3.600 4.470 -0.839 0.000 0.219 222 S C 1.762 176.095 174.600 -0.444 0.000 1.031 222 S CA 3.449 61.241 58.200 -0.680 0.000 0.984 222 S CB -0.194 62.479 63.200 -0.879 0.000 0.874 222 S HN 0.302 8.098 8.310 -0.502 0.213 0.451 223 Q N 0.475 120.167 119.800 -0.179 0.000 2.170 223 Q HA -0.312 4.110 4.340 0.136 0.000 0.203 223 Q C 2.416 178.417 176.000 0.002 0.000 0.976 223 Q CA 2.627 58.428 55.803 -0.002 0.000 0.858 223 Q CB -0.293 28.442 28.738 -0.005 0.000 0.907 223 Q HN 0.223 8.369 8.270 -0.207 0.000 0.433 224 A N -0.315 122.479 122.820 -0.044 0.000 1.898 224 A HA -0.231 4.088 4.320 -0.003 0.000 0.216 224 A C 1.837 179.418 177.584 -0.004 0.000 1.181 224 A CA 2.814 54.841 52.037 -0.017 0.000 0.620 224 A CB -0.887 18.102 19.000 -0.018 0.000 0.819 224 A HN -0.058 7.934 8.150 -0.089 0.104 0.442 225 Y N -0.593 119.581 120.300 -0.210 0.000 2.181 225 Y HA -0.412 4.058 4.550 -0.133 0.000 0.288 225 Y C 2.490 178.322 175.900 -0.114 0.000 1.146 225 Y CA 3.818 61.783 58.100 -0.226 0.000 1.164 225 Y CB 0.283 38.493 38.460 -0.416 0.000 0.982 225 Y HN -0.632 7.516 8.280 -0.057 0.098 0.515 226 Y N -2.896 117.523 120.300 0.197 0.000 2.337 226 Y HA -0.229 4.422 4.550 0.169 0.000 0.293 226 Y C 1.736 177.657 175.900 0.034 0.000 1.123 226 Y CA 1.975 60.145 58.100 0.118 0.000 1.201 226 Y CB -0.586 37.910 38.460 0.059 0.000 1.011 226 Y HN 0.150 8.404 8.280 -0.044 0.000 0.545 227 Q N -2.494 117.404 119.800 0.163 0.000 2.488 227 Q HA -0.157 4.231 4.340 0.079 0.000 0.211 227 Q C 0.150 176.168 176.000 0.031 0.000 0.967 227 Q CA 0.619 56.468 55.803 0.077 0.000 0.926 227 Q CB 0.324 29.092 28.738 0.050 0.000 0.992 227 Q HN -0.446 7.789 8.270 0.146 0.122 0.506 228 R N 0.000 120.502 120.500 0.004 0.000 2.786 228 R HA 0.000 4.317 4.340 -0.038 0.000 0.208 228 R CA 0.000 56.074 56.100 -0.043 0.000 0.921 228 R CB 0.000 30.218 30.300 -0.136 0.000 0.687 228 R HN 0.000 8.106 8.270 0.019 0.175 0.535