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 1dx1_3_A DATA FIRST_RESID 124 DATA SEQUENCE GLGGYMLGSA MSRPLIHFGS DYEDRYYREN MHRYPNQVYY RPVDQYSNQN DATA SEQUENCE NFVHDcVNIT VKEHTVTTTT KGENFTETDI KMMERVVEQM cITQYQRESQ DATA SEQUENCE AYYQ 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 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 124 G C 0.000 174.897 174.900 -0.005 0.000 0.946 124 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 125 L N 1.370 122.593 121.223 -0.000 0.000 2.046 125 L HA -0.143 4.284 4.340 0.145 0.000 0.208 125 L C 1.029 177.945 176.870 0.076 0.000 1.077 125 L CA -0.517 54.368 54.840 0.075 0.000 0.747 125 L CB -1.131 40.909 42.059 -0.032 0.000 0.896 125 L HN -0.143 8.076 8.230 -0.019 0.000 0.432 126 G N -3.783 105.022 108.800 0.008 0.000 2.358 126 G HA2 -0.255 3.649 3.960 -0.095 0.000 0.224 126 G HA3 -0.255 3.685 3.960 -0.035 0.000 0.224 126 G C 0.099 175.000 174.900 0.002 0.000 1.073 126 G CA 0.046 45.126 45.100 -0.034 0.000 0.635 126 G HN -0.145 8.151 8.290 0.010 0.000 0.509 127 G N -2.553 106.287 108.800 0.066 0.000 3.382 127 G HA2 -0.157 3.848 3.960 0.076 0.000 0.214 127 G HA3 -0.157 3.877 3.960 0.124 0.000 0.214 127 G C -0.824 174.231 174.900 0.258 0.000 1.025 127 G CA -0.233 44.939 45.100 0.120 0.000 0.869 127 G HN -0.322 7.940 8.290 0.111 0.095 0.458 128 Y N -1.265 119.071 120.300 0.060 0.000 2.545 128 Y HA -0.431 4.151 4.550 0.054 0.000 0.300 128 Y C -0.906 175.072 175.900 0.131 0.000 0.909 128 Y CA 2.284 60.456 58.100 0.119 0.000 1.256 128 Y CB -0.145 38.386 38.460 0.119 0.000 0.879 128 Y HN -0.367 7.963 8.280 0.084 0.000 0.711 129 M N -0.737 119.071 119.600 0.348 0.000 2.060 129 M HA 0.111 4.608 4.480 0.027 0.000 0.231 129 M C -1.732 174.497 176.300 -0.117 0.000 0.936 129 M CA -0.805 54.490 55.300 -0.009 0.000 0.981 129 M CB 1.095 33.535 32.600 -0.268 0.000 2.216 129 M HN 0.196 8.805 8.290 0.531 0.000 0.399 130 L N 4.835 125.911 121.223 -0.245 0.000 2.369 130 L HA 0.220 4.411 4.340 -0.495 -0.148 0.279 130 L C -0.300 176.495 176.870 -0.125 0.000 1.108 130 L CA -0.628 53.906 54.840 -0.509 0.000 0.852 130 L CB 0.303 41.723 42.059 -1.065 0.000 1.169 130 L HN 0.161 8.297 8.230 -0.156 0.000 0.452 131 G N 5.971 114.828 108.800 0.095 0.000 2.630 131 G HA2 -0.010 4.065 3.960 0.192 0.000 0.236 131 G HA3 -0.010 4.086 3.960 0.227 0.000 0.236 131 G C -0.936 173.979 174.900 0.025 0.000 1.248 131 G CA -0.489 44.707 45.100 0.159 0.000 0.844 131 G HN 0.183 8.578 8.290 0.174 0.000 0.588 132 S N 1.044 116.767 115.700 0.037 0.000 2.598 132 S HA -0.204 4.266 4.470 0.000 0.000 0.256 132 S C -0.071 174.529 174.600 0.002 0.000 1.350 132 S CA 0.138 58.346 58.200 0.013 0.000 0.984 132 S CB 0.901 64.116 63.200 0.025 0.000 0.930 132 S HN -0.127 8.225 8.310 0.070 0.000 0.577 133 A N 0.237 123.056 122.820 -0.001 0.000 2.483 133 A HA -0.015 4.469 4.320 -0.014 -0.172 0.238 133 A C -0.209 177.371 177.584 -0.006 0.000 1.070 133 A CA 0.600 52.634 52.037 -0.006 0.000 0.770 133 A CB 0.454 19.454 19.000 -0.001 0.000 1.008 133 A HN 0.299 8.451 8.150 0.004 0.000 0.497 134 M N 1.754 121.346 119.600 -0.013 0.000 2.755 134 M HA 0.281 4.757 4.480 -0.007 0.000 0.298 134 M C -1.072 175.222 176.300 -0.010 0.000 1.251 134 M CA -1.711 53.582 55.300 -0.012 0.000 0.817 134 M CB 3.335 35.924 32.600 -0.019 0.000 1.760 134 M HN 0.436 8.615 8.290 -0.019 0.100 0.473 135 S N 1.774 117.472 115.700 -0.004 0.000 2.481 135 S HA -0.072 4.400 4.470 0.003 0.000 0.276 135 S C -0.081 174.529 174.600 0.018 0.000 1.247 135 S CA 0.232 58.435 58.200 0.005 0.000 1.053 135 S CB 0.453 63.657 63.200 0.007 0.000 0.925 135 S HN 0.146 8.452 8.310 -0.006 0.000 0.491 136 R N 5.698 126.217 120.500 0.032 0.000 2.296 136 R HA 0.070 4.458 4.340 0.079 0.000 0.323 136 R C -1.581 174.795 176.300 0.128 0.000 1.067 136 R CA -1.883 54.270 56.100 0.087 0.000 0.946 136 R CB -0.686 29.665 30.300 0.086 0.000 0.991 136 R HN 0.226 8.506 8.270 0.017 0.000 0.448 137 P HA -0.076 4.370 4.420 0.044 0.000 0.267 137 P C -0.816 176.551 177.300 0.112 0.000 1.209 137 P CA -0.503 62.633 63.100 0.061 0.000 0.763 137 P CB 0.549 32.244 31.700 -0.008 0.000 0.816 138 L N 4.556 125.840 121.223 0.102 0.000 2.410 138 L HA 0.010 4.566 4.340 0.360 0.000 0.273 138 L C -0.780 176.012 176.870 -0.131 0.000 1.152 138 L CA -0.106 54.806 54.840 0.121 0.000 0.855 138 L CB 0.872 43.018 42.059 0.145 0.000 1.129 138 L HN 0.062 8.333 8.230 0.068 0.000 0.463 139 I N 3.747 124.055 120.570 -0.437 0.000 2.488 139 I HA 0.131 3.977 4.170 -0.541 0.000 0.299 139 I C -1.124 174.605 176.117 -0.646 0.000 0.984 139 I CA -1.230 59.632 61.300 -0.731 0.000 1.250 139 I CB 1.211 38.493 38.000 -1.196 0.000 1.389 139 I HN 0.069 7.944 8.210 -0.558 0.000 0.488 140 H N 5.200 123.815 119.070 -0.758 0.000 2.439 140 H HA 0.312 4.739 4.556 -0.215 0.000 0.230 140 H C -0.453 174.647 175.328 -0.380 0.000 1.420 140 H CA -1.257 54.556 56.048 -0.390 0.000 1.305 140 H CB -0.316 29.316 29.762 -0.217 0.000 1.667 140 H HN 0.133 8.042 8.280 -0.618 0.000 0.515 141 F N 1.623 121.525 119.950 -0.081 0.000 2.091 141 F HA -0.244 4.250 4.527 -0.055 0.000 0.299 141 F C 1.335 177.116 175.800 -0.032 0.000 1.103 141 F CA 1.246 59.206 58.000 -0.066 0.000 1.228 141 F CB 0.029 38.974 39.000 -0.090 0.000 0.984 141 F HN 0.051 7.853 8.300 -0.829 0.000 0.477 142 G N -3.647 105.207 108.800 0.091 0.000 2.164 142 G HA2 -0.185 3.827 3.960 0.087 0.000 0.154 142 G HA3 -0.185 3.767 3.960 -0.013 0.000 0.154 142 G C -1.087 173.839 174.900 0.043 0.000 1.014 142 G CA -0.406 44.723 45.100 0.047 0.000 0.683 142 G HN 0.386 8.703 8.290 0.045 0.000 0.500 143 S N -0.846 114.892 115.700 0.064 0.000 2.569 143 S HA 0.202 4.701 4.470 0.047 0.000 0.280 143 S C -0.953 173.688 174.600 0.068 0.000 1.111 143 S CA -1.990 56.248 58.200 0.062 0.000 0.887 143 S CB 2.347 65.590 63.200 0.071 0.000 1.095 143 S HN -0.639 7.736 8.310 0.109 0.000 0.476 144 D N 1.909 122.355 120.400 0.077 0.000 2.149 144 D HA -0.282 4.391 4.640 0.056 0.000 0.198 144 D C 1.733 178.097 176.300 0.105 0.000 0.990 144 D CA 3.981 58.031 54.000 0.084 0.000 0.839 144 D CB -0.117 40.742 40.800 0.099 0.000 0.948 144 D HN 0.517 8.930 8.370 0.071 0.000 0.460 145 Y N -0.904 119.405 120.300 0.015 0.000 2.153 145 Y HA -0.457 4.127 4.550 0.057 0.000 0.289 145 Y C 1.534 177.445 175.900 0.017 0.000 1.127 145 Y CA 3.733 61.849 58.100 0.026 0.000 1.131 145 Y CB 0.171 38.634 38.460 0.004 0.000 0.995 145 Y HN -0.040 8.344 8.280 0.224 0.030 0.505 146 E N -2.009 118.145 120.200 -0.077 0.000 2.204 146 E HA -0.429 3.649 4.350 -0.455 0.000 0.194 146 E C 1.990 178.489 176.600 -0.169 0.000 0.989 146 E CA 3.133 59.308 56.400 -0.375 0.000 0.824 146 E CB -0.607 28.666 29.700 -0.712 0.000 0.756 146 E HN 0.191 8.577 8.360 0.044 0.000 0.477 147 D N 0.591 121.028 120.400 0.062 0.000 2.078 147 D HA -0.240 4.617 4.640 0.362 0.000 0.193 147 D C 2.006 178.411 176.300 0.175 0.000 0.990 147 D CA 3.319 57.433 54.000 0.191 0.000 0.827 147 D CB -0.064 40.797 40.800 0.102 0.000 0.975 147 D HN -0.596 7.648 8.370 0.041 0.150 0.451 148 R N -0.627 119.911 120.500 0.062 0.000 2.115 148 R HA -0.263 4.115 4.340 0.062 0.000 0.230 148 R C 2.032 178.345 176.300 0.023 0.000 1.111 148 R CA 2.971 59.087 56.100 0.026 0.000 0.976 148 R CB 0.200 30.479 30.300 -0.036 0.000 0.870 148 R HN -0.255 8.027 8.270 0.020 0.000 0.445 149 Y N 0.953 121.131 120.300 -0.202 0.000 2.181 149 Y HA -0.393 4.006 4.550 -0.253 0.000 0.288 149 Y C 1.523 177.429 175.900 0.010 0.000 1.146 149 Y CA 3.593 61.568 58.100 -0.208 0.000 1.164 149 Y CB -0.233 38.034 38.460 -0.321 0.000 0.982 149 Y HN 0.293 8.350 8.280 -0.041 0.198 0.515 150 Y N -0.522 119.939 120.300 0.267 0.000 2.070 150 Y HA -0.499 4.397 4.550 0.576 0.000 0.280 150 Y C 1.347 177.375 175.900 0.214 0.000 1.148 150 Y CA 3.758 62.071 58.100 0.355 0.000 1.125 150 Y CB 0.014 38.714 38.460 0.400 0.000 0.975 150 Y HN -0.305 8.210 8.280 0.391 0.000 0.492 151 R N -3.562 116.961 120.500 0.037 0.000 2.115 151 R HA -0.350 3.854 4.340 -0.227 0.000 0.230 151 R C 3.066 179.313 176.300 -0.089 0.000 1.111 151 R CA 2.664 58.717 56.100 -0.079 0.000 0.976 151 R CB -0.235 30.093 30.300 0.046 0.000 0.870 151 R HN -0.774 7.642 8.270 0.244 0.000 0.445 152 E N -0.031 120.121 120.200 -0.079 0.000 2.005 152 E HA -0.258 4.039 4.350 -0.088 0.000 0.198 152 E C 0.956 177.478 176.600 -0.130 0.000 1.010 152 E CA 2.784 59.114 56.400 -0.116 0.000 0.825 152 E CB 0.338 29.929 29.700 -0.182 0.000 0.769 152 E HN 0.199 8.407 8.360 -0.038 0.130 0.456 153 N N -2.753 115.835 118.700 -0.187 0.000 2.610 153 N HA 0.276 4.927 4.740 -0.148 0.000 0.309 153 N C 0.550 175.880 175.510 -0.300 0.000 1.536 153 N CA -0.840 52.077 53.050 -0.223 0.000 0.954 153 N CB 0.018 38.322 38.487 -0.304 0.000 1.310 153 N HN -0.579 7.686 8.380 -0.191 0.000 0.502 154 M N 0.397 119.856 119.600 -0.235 0.000 2.108 154 M HA -0.397 3.898 4.480 -0.360 -0.031 0.261 154 M C 1.704 177.875 176.300 -0.215 0.000 1.066 154 M CA 4.552 59.663 55.300 -0.316 0.000 1.107 154 M CB -0.040 32.331 32.600 -0.381 0.000 1.356 154 M HN -0.638 7.475 8.290 -0.176 0.072 0.406 155 H N -4.917 114.056 119.070 -0.161 0.000 2.518 155 H HA -0.190 4.353 4.556 -0.021 0.000 0.289 155 H C 1.009 176.303 175.328 -0.058 0.000 1.051 155 H CA 2.451 58.454 56.048 -0.075 0.000 1.280 155 H CB -0.503 29.217 29.762 -0.071 0.000 1.380 155 H HN -0.012 8.375 8.280 0.194 0.009 0.566 156 R N -2.605 117.848 120.500 -0.077 0.000 2.090 156 R HA -0.186 4.141 4.340 -0.022 0.000 0.228 156 R C 0.777 177.145 176.300 0.114 0.000 1.110 156 R CA 1.872 57.912 56.100 -0.100 0.000 0.973 156 R CB 0.567 30.696 30.300 -0.285 0.000 0.869 156 R HN -0.744 7.238 8.270 -0.195 0.172 0.440 157 Y N -1.477 119.016 120.300 0.321 0.000 2.299 157 Y HA 0.099 4.918 4.550 0.449 0.000 0.335 157 Y C -2.186 173.837 175.900 0.205 0.000 1.287 157 Y CA -3.127 55.158 58.100 0.308 0.000 1.424 157 Y CB -1.626 36.969 38.460 0.226 0.000 1.326 157 Y HN -0.526 7.437 8.280 -0.340 0.114 0.567 158 P HA -0.018 4.372 4.420 -0.049 0.000 0.272 158 P C -1.028 176.280 177.300 0.013 0.000 1.230 158 P CA -0.200 62.851 63.100 -0.081 0.000 0.788 158 P CB 0.783 32.288 31.700 -0.324 0.000 0.949 159 N N -2.733 115.956 118.700 -0.019 0.000 2.204 159 N HA 0.018 4.750 4.740 -0.012 0.000 0.219 159 N C -1.238 174.252 175.510 -0.033 0.000 1.151 159 N CA 0.040 53.073 53.050 -0.027 0.000 0.867 159 N CB 0.652 39.108 38.487 -0.051 0.000 1.043 159 N HN 0.298 8.666 8.380 -0.020 0.000 0.516 160 Q N -2.985 116.783 119.800 -0.054 0.000 2.496 160 Q HA 0.394 4.709 4.340 -0.042 0.000 0.286 160 Q C -1.694 174.266 176.000 -0.065 0.000 1.103 160 Q CA -1.780 53.988 55.803 -0.059 0.000 0.813 160 Q CB 4.766 33.459 28.738 -0.075 0.000 1.444 160 Q HN -0.527 7.637 8.270 -0.078 0.059 0.443 161 V N -4.810 115.077 119.914 -0.045 0.000 2.483 161 V HA 0.394 4.500 4.120 -0.024 0.000 0.297 161 V C -2.504 173.630 176.094 0.067 0.000 1.027 161 V CA -1.815 60.478 62.300 -0.011 0.000 0.855 161 V CB 1.305 33.092 31.823 -0.061 0.000 0.995 161 V HN 0.293 8.465 8.190 -0.029 0.000 0.424 162 Y N 9.456 129.751 120.300 -0.008 0.000 2.584 162 Y HA -0.050 4.502 4.550 0.005 0.000 0.351 162 Y C -1.915 173.945 175.900 -0.067 0.000 1.030 162 Y CA -0.207 57.849 58.100 -0.072 0.000 1.332 162 Y CB -0.771 37.561 38.460 -0.214 0.000 1.148 162 Y HN -0.209 8.134 8.280 0.104 0.000 0.528 163 Y N 1.784 122.144 120.300 0.100 0.000 2.581 163 Y HA 0.457 5.025 4.550 0.030 0.000 0.345 163 Y C -2.557 173.631 175.900 0.480 0.000 1.036 163 Y CA -3.211 54.963 58.100 0.124 0.000 1.042 163 Y CB 2.291 40.731 38.460 -0.032 0.000 1.289 163 Y HN 0.227 8.586 8.280 0.304 0.103 0.471 164 R N 0.915 121.703 120.500 0.480 0.000 2.531 164 R HA 0.247 4.702 4.340 0.191 0.000 0.273 164 R C -2.026 174.376 176.300 0.170 0.000 1.070 164 R CA -1.915 54.357 56.100 0.286 0.000 1.112 164 R CB 0.125 30.615 30.300 0.316 0.000 1.049 164 R HN 0.395 9.008 8.270 0.572 0.000 0.508 165 P HA 0.035 4.580 4.420 0.209 0.000 0.271 165 P C -0.241 177.257 177.300 0.330 0.000 1.233 165 P CA -0.405 62.809 63.100 0.190 0.000 0.789 165 P CB 0.438 32.212 31.700 0.123 0.000 0.951 166 V N -2.664 117.452 119.914 0.336 0.000 2.667 166 V HA -0.211 3.894 4.120 -0.025 0.000 0.252 166 V C 0.285 176.525 176.094 0.244 0.000 1.065 166 V CA 2.239 64.637 62.300 0.163 0.000 1.083 166 V CB 0.332 32.217 31.823 0.103 0.000 0.692 166 V HN 0.250 8.670 8.190 0.384 0.000 0.468 167 D N -0.294 120.321 120.400 0.359 0.000 2.359 167 D HA -0.215 4.638 4.640 0.355 0.000 0.250 167 D C -0.348 176.062 176.300 0.183 0.000 1.264 167 D CA 0.769 54.940 54.000 0.286 0.000 0.911 167 D CB -0.919 39.997 40.800 0.194 0.000 1.056 167 D HN -0.521 8.029 8.370 0.343 0.026 0.499 168 Q N 3.770 123.672 119.800 0.170 0.000 3.014 168 Q HA -0.324 4.098 4.340 0.137 0.000 0.114 168 Q C -2.085 174.045 176.000 0.218 0.000 1.553 168 Q CA 0.410 56.304 55.803 0.152 0.000 0.314 168 Q CB -0.288 28.513 28.738 0.106 0.000 0.563 168 Q HN 0.107 8.490 8.270 0.188 0.000 0.324 169 Y N -0.188 120.130 120.300 0.030 0.000 3.078 169 Y HA -0.413 4.146 4.550 0.014 0.000 0.202 169 Y C -1.763 174.142 175.900 0.009 0.000 1.322 169 Y CA 0.357 58.470 58.100 0.022 0.000 1.118 169 Y CB -0.438 38.033 38.460 0.018 0.000 1.343 169 Y HN 0.421 8.830 8.280 0.216 0.000 0.499 170 S N 0.541 116.190 115.700 -0.085 0.000 2.507 170 S HA -0.158 4.143 4.470 -0.282 0.000 0.299 170 S C -0.433 173.963 174.600 -0.339 0.000 1.214 170 S CA 0.752 58.820 58.200 -0.219 0.000 1.137 170 S CB -0.296 62.824 63.200 -0.134 0.000 1.009 170 S HN -0.187 8.125 8.310 0.004 0.000 0.512 171 N N 4.412 122.828 118.700 -0.472 0.000 2.525 171 N HA 0.095 4.654 4.740 -0.301 0.000 0.270 171 N C -1.121 174.135 175.510 -0.424 0.000 1.321 171 N CA -1.163 51.651 53.050 -0.393 0.000 0.797 171 N CB 2.900 41.123 38.487 -0.440 0.000 1.529 171 N HN 0.042 8.057 8.380 -0.609 0.000 0.491 172 Q N -0.090 119.552 119.800 -0.262 0.000 2.080 172 Q HA -0.016 4.053 4.340 -0.451 0.000 0.195 172 Q C 1.117 177.091 176.000 -0.044 0.000 0.989 172 Q CA 2.520 58.188 55.803 -0.224 0.000 0.838 172 Q CB 0.900 29.553 28.738 -0.142 0.000 0.915 172 Q HN 0.599 8.753 8.270 -0.193 0.000 0.482 173 N N 0.112 118.793 118.700 -0.032 0.000 2.039 173 N HA -0.326 4.433 4.740 0.032 0.000 0.193 173 N C 1.981 177.533 175.510 0.069 0.000 1.044 173 N CA 3.164 56.229 53.050 0.024 0.000 0.847 173 N CB -1.288 37.213 38.487 0.022 0.000 1.030 173 N HN 0.469 8.814 8.380 -0.058 0.000 0.422 174 N N -0.597 118.113 118.700 0.017 0.000 2.573 174 N HA -0.208 4.596 4.740 0.107 0.000 0.187 174 N C 0.199 175.774 175.510 0.109 0.000 1.107 174 N CA 2.551 55.625 53.050 0.040 0.000 0.918 174 N CB 0.177 38.637 38.487 -0.044 0.000 0.966 174 N HN 0.183 8.545 8.380 -0.030 0.000 0.448 175 F N -0.559 119.321 119.950 -0.117 0.000 2.399 175 F HA 0.135 4.778 4.527 0.193 0.000 0.282 175 F C 0.321 176.156 175.800 0.057 0.000 1.027 175 F CA 2.176 60.176 58.000 0.000 0.000 1.333 175 F CB 1.023 39.951 39.000 -0.120 0.000 1.132 175 F HN -0.657 7.647 8.300 0.154 0.088 0.590 176 V N 2.224 122.056 119.914 -0.136 0.000 2.295 176 V HA -0.543 3.246 4.120 -0.551 0.000 0.246 176 V C 2.082 178.150 176.094 -0.043 0.000 1.049 176 V CA 4.491 66.642 62.300 -0.248 0.000 1.024 176 V CB -0.972 30.794 31.823 -0.096 0.000 0.648 176 V HN 0.380 8.687 8.190 0.196 0.000 0.447 177 H N 0.902 119.936 119.070 -0.060 0.000 2.326 177 H HA -0.459 4.067 4.556 -0.050 0.000 0.301 177 H C 1.719 177.043 175.328 -0.005 0.000 1.081 177 H CA 3.413 59.443 56.048 -0.030 0.000 1.334 177 H CB 0.552 30.310 29.762 -0.007 0.000 1.385 177 H HN 0.449 8.817 8.280 0.146 0.000 0.504 178 D N -1.011 119.392 120.400 0.005 0.000 2.218 178 D HA -0.258 4.293 4.640 -0.149 0.000 0.204 178 D C 1.697 178.017 176.300 0.033 0.000 0.976 178 D CA 3.156 57.155 54.000 -0.002 0.000 0.853 178 D CB -0.097 40.792 40.800 0.148 0.000 0.939 178 D HN -0.110 8.307 8.370 0.078 0.000 0.481 179 c N 0.960 119.561 118.600 0.003 0.000 2.418 179 c HA -0.235 4.345 4.570 -0.134 -0.090 0.280 179 c C 2.337 176.381 174.090 -0.076 0.000 1.223 179 c CA 3.426 59.704 56.329 -0.086 0.000 1.736 179 c CB -1.702 40.691 42.510 -0.195 0.000 2.056 179 c HN 0.072 8.275 8.230 -0.012 0.020 0.459 180 V N 1.058 120.954 119.914 -0.028 0.000 2.332 180 V HA -0.621 3.484 4.120 -0.025 0.000 0.248 180 V C 2.053 178.156 176.094 0.016 0.000 1.055 180 V CA 5.097 67.399 62.300 0.005 0.000 1.038 180 V CB -0.461 31.388 31.823 0.044 0.000 0.651 180 V HN 0.177 8.355 8.190 -0.020 0.000 0.450 181 N N -0.037 118.675 118.700 0.020 0.000 2.013 181 N HA -0.328 4.431 4.740 0.031 0.000 0.195 181 N C 2.350 177.832 175.510 -0.046 0.000 1.051 181 N CA 3.671 56.708 53.050 -0.022 0.000 0.851 181 N CB 0.030 38.433 38.487 -0.140 0.000 1.044 181 N HN 0.137 8.421 8.380 0.037 0.118 0.422 182 I N -0.153 120.355 120.570 -0.103 0.000 2.179 182 I HA -0.374 3.723 4.170 -0.123 0.000 0.242 182 I C 1.638 177.685 176.117 -0.116 0.000 1.088 182 I CA 4.066 65.264 61.300 -0.169 0.000 1.357 182 I CB -0.027 37.741 38.000 -0.387 0.000 1.051 182 I HN 0.178 8.320 8.210 -0.113 0.000 0.409 183 T N 2.620 117.130 114.554 -0.074 0.000 2.674 183 T HA -0.336 4.061 4.350 0.079 0.000 0.265 183 T C 2.032 176.759 174.700 0.044 0.000 1.039 183 T CA 5.508 67.618 62.100 0.016 0.000 1.150 183 T CB -0.445 68.429 68.868 0.010 0.000 0.864 183 T HN 0.105 8.287 8.240 -0.096 0.000 0.427 184 V N 1.822 121.751 119.914 0.025 0.000 2.427 184 V HA -0.406 3.761 4.120 0.077 0.000 0.248 184 V C 1.447 177.597 176.094 0.093 0.000 1.051 184 V CA 4.486 66.816 62.300 0.051 0.000 1.048 184 V CB -0.663 31.162 31.823 0.002 0.000 0.666 184 V HN 0.249 8.439 8.190 0.001 0.000 0.456 185 K N 0.317 120.751 120.400 0.056 0.000 1.978 185 K HA -0.464 3.899 4.320 0.073 0.000 0.214 185 K C 2.029 178.687 176.600 0.096 0.000 1.049 185 K CA 3.769 60.092 56.287 0.060 0.000 0.939 185 K CB -0.265 32.243 32.500 0.014 0.000 0.721 185 K HN -0.129 8.068 8.250 0.023 0.066 0.441 186 E N -2.150 118.101 120.200 0.085 0.000 2.085 186 E HA -0.343 4.052 4.350 0.075 0.000 0.194 186 E C 2.918 179.649 176.600 0.217 0.000 0.994 186 E CA 2.899 59.367 56.400 0.114 0.000 0.801 186 E CB -0.489 29.268 29.700 0.094 0.000 0.743 186 E HN 0.207 8.480 8.360 0.040 0.111 0.453 187 H N 0.643 119.796 119.070 0.138 0.000 2.299 187 H HA -0.070 4.587 4.556 0.169 0.000 0.302 187 H C 2.607 178.090 175.328 0.258 0.000 1.078 187 H CA 3.223 59.391 56.048 0.201 0.000 1.323 187 H CB 0.104 30.014 29.762 0.247 0.000 1.381 187 H HN -0.171 8.299 8.280 0.318 0.000 0.498 188 T N 2.302 117.097 114.554 0.402 0.000 2.699 188 T HA -0.393 4.321 4.350 0.606 0.000 0.268 188 T C 2.055 176.869 174.700 0.190 0.000 1.036 188 T CA 4.947 67.277 62.100 0.383 0.000 1.147 188 T CB -0.587 68.467 68.868 0.310 0.000 0.862 188 T HN -0.104 8.356 8.240 0.368 0.000 0.446 189 V N 2.195 122.190 119.914 0.134 0.000 2.231 189 V HA -0.504 3.654 4.120 0.064 0.000 0.248 189 V C 1.645 177.762 176.094 0.039 0.000 1.054 189 V CA 5.075 67.419 62.300 0.074 0.000 1.015 189 V CB -0.463 31.398 31.823 0.064 0.000 0.638 189 V HN 0.599 8.769 8.190 0.151 0.111 0.444 190 T N 0.073 114.644 114.554 0.028 0.000 2.622 190 T HA -0.457 3.886 4.350 -0.012 0.000 0.266 190 T C 1.894 176.550 174.700 -0.075 0.000 1.047 190 T CA 4.650 66.733 62.100 -0.028 0.000 1.159 190 T CB -0.679 68.151 68.868 -0.063 0.000 0.863 190 T HN 0.011 8.290 8.240 0.065 0.000 0.422 191 T N 2.913 117.391 114.554 -0.127 0.000 2.536 191 T HA -0.463 3.942 4.350 -0.216 -0.184 0.263 191 T C 2.326 176.953 174.700 -0.123 0.000 1.115 191 T CA 4.082 66.064 62.100 -0.196 0.000 1.180 191 T CB -0.492 68.133 68.868 -0.405 0.000 0.864 191 T HN -0.138 8.032 8.240 -0.116 0.000 0.419 192 T N 3.476 117.993 114.554 -0.063 0.000 2.721 192 T HA -0.285 4.185 4.350 -0.036 -0.142 0.268 192 T C 1.927 176.612 174.700 -0.024 0.000 1.038 192 T CA 4.362 66.448 62.100 -0.024 0.000 1.145 192 T CB -0.638 68.244 68.868 0.023 0.000 0.858 192 T HN -0.187 8.023 8.240 -0.051 0.000 0.459 193 T N 2.686 117.227 114.554 -0.022 0.000 2.985 193 T HA -0.116 4.227 4.350 -0.012 0.000 0.266 193 T C 1.079 175.760 174.700 -0.032 0.000 1.076 193 T CA 3.002 65.091 62.100 -0.019 0.000 1.135 193 T CB 0.066 68.928 68.868 -0.009 0.000 0.890 193 T HN -0.129 8.008 8.240 -0.020 0.092 0.480 194 K N -1.286 119.083 120.400 -0.051 0.000 2.387 194 K HA 0.139 4.432 4.320 -0.046 0.000 0.198 194 K C 0.311 176.872 176.600 -0.066 0.000 1.022 194 K CA -1.448 54.803 56.287 -0.059 0.000 1.128 194 K CB 0.088 32.542 32.500 -0.076 0.000 0.853 194 K HN -0.204 7.879 8.250 -0.061 0.130 0.523 195 G N -2.520 106.243 108.800 -0.061 0.000 2.143 195 G HA2 -0.433 3.497 3.960 -0.049 0.000 0.249 195 G HA3 -0.433 3.501 3.960 -0.044 0.000 0.249 195 G C -0.395 174.458 174.900 -0.079 0.000 0.981 195 G CA 0.245 45.311 45.100 -0.057 0.000 0.665 195 G HN -0.350 7.829 8.290 -0.055 0.078 0.528 196 E N 0.049 120.178 120.200 -0.119 0.000 2.318 196 E HA 0.134 4.398 4.350 -0.144 0.000 0.265 196 E C -1.464 175.032 176.600 -0.174 0.000 1.069 196 E CA -0.969 55.327 56.400 -0.174 0.000 0.893 196 E CB 1.280 30.820 29.700 -0.266 0.000 1.076 196 E HN 0.099 8.247 8.360 -0.123 0.138 0.414 197 N N -0.010 118.582 118.700 -0.179 0.000 2.265 197 N HA 0.120 4.824 4.740 -0.059 0.000 0.300 197 N C -1.404 174.049 175.510 -0.097 0.000 1.148 197 N CA -0.546 52.450 53.050 -0.090 0.000 0.772 197 N CB 2.035 40.522 38.487 -0.001 0.000 1.434 197 N HN -0.053 8.220 8.380 -0.180 0.000 0.481 198 F N 0.148 120.151 119.950 0.087 0.000 2.507 198 F HA 0.408 5.138 4.527 0.161 -0.107 0.325 198 F C 0.890 176.755 175.800 0.107 0.000 1.116 198 F CA -1.567 56.509 58.000 0.127 0.000 0.930 198 F CB 2.640 41.725 39.000 0.141 0.000 1.146 198 F HN 0.209 8.645 8.300 0.226 0.000 0.447 199 T N 3.212 117.972 114.554 0.344 0.000 2.788 199 T HA 0.076 4.523 4.350 0.161 0.000 0.287 199 T C 0.703 175.482 174.700 0.133 0.000 1.007 199 T CA -1.190 61.029 62.100 0.199 0.000 1.005 199 T CB 1.203 70.176 68.868 0.175 0.000 1.012 199 T HN 0.730 9.622 8.240 0.438 -0.390 0.530 200 E N 1.105 121.346 120.200 0.068 0.000 2.085 200 E HA -0.295 4.071 4.350 0.027 0.000 0.194 200 E C 1.926 178.518 176.600 -0.013 0.000 0.994 200 E CA 4.365 60.779 56.400 0.024 0.000 0.801 200 E CB -0.556 29.152 29.700 0.014 0.000 0.743 200 E HN 0.662 9.060 8.360 0.064 0.000 0.453 201 T N -0.331 114.204 114.554 -0.032 0.000 2.833 201 T HA -0.285 4.027 4.350 -0.065 0.000 0.269 201 T C 1.506 176.151 174.700 -0.092 0.000 1.054 201 T CA 4.362 66.410 62.100 -0.085 0.000 1.135 201 T CB -0.692 68.067 68.868 -0.182 0.000 0.869 201 T HN 0.046 8.272 8.240 -0.023 0.000 0.466 202 D N 2.186 122.576 120.400 -0.017 0.000 2.144 202 D HA -0.206 4.386 4.640 -0.080 0.000 0.200 202 D C 1.945 178.059 176.300 -0.310 0.000 0.978 202 D CA 3.275 57.247 54.000 -0.046 0.000 0.833 202 D CB -0.360 40.617 40.800 0.295 0.000 0.961 202 D HN -0.533 7.734 8.370 0.054 0.136 0.470 203 I N 0.234 120.674 120.570 -0.217 0.000 2.127 203 I HA -0.493 3.479 4.170 -0.329 0.000 0.241 203 I C 1.865 177.870 176.117 -0.188 0.000 1.075 203 I CA 2.274 63.444 61.300 -0.217 0.000 1.334 203 I CB -1.410 36.536 38.000 -0.089 0.000 1.040 203 I HN -0.365 7.704 8.210 -0.093 0.085 0.405 204 K N -1.162 119.161 120.400 -0.129 0.000 2.147 204 K HA -0.328 3.933 4.320 -0.098 0.000 0.205 204 K C 2.758 179.281 176.600 -0.129 0.000 1.049 204 K CA 3.166 59.392 56.287 -0.102 0.000 0.936 204 K CB -0.311 32.159 32.500 -0.049 0.000 0.722 204 K HN -0.473 7.717 8.250 -0.101 0.000 0.446 205 M N 0.924 120.414 119.600 -0.184 0.000 2.065 205 M HA -0.460 3.976 4.480 -0.073 0.000 0.259 205 M C 1.942 178.033 176.300 -0.349 0.000 1.069 205 M CA 4.048 59.186 55.300 -0.271 0.000 1.110 205 M CB 0.075 32.319 32.600 -0.593 0.000 1.328 205 M HN 0.138 8.111 8.290 -0.192 0.201 0.405 206 M N -0.635 118.724 119.600 -0.402 0.000 2.086 206 M HA -0.594 3.760 4.480 -0.211 0.000 0.261 206 M C 1.980 178.182 176.300 -0.163 0.000 1.067 206 M CA 4.796 59.942 55.300 -0.257 0.000 1.116 206 M CB -0.091 32.359 32.600 -0.250 0.000 1.348 206 M HN 0.222 8.237 8.290 -0.459 0.000 0.407 207 E N -1.103 119.005 120.200 -0.153 0.000 2.070 207 E HA -0.459 3.839 4.350 -0.088 0.000 0.197 207 E C 2.609 179.139 176.600 -0.117 0.000 1.004 207 E CA 3.835 60.168 56.400 -0.112 0.000 0.805 207 E CB -0.429 29.210 29.700 -0.102 0.000 0.744 207 E HN 0.040 8.294 8.360 -0.176 0.000 0.451 208 R N -0.755 119.661 120.500 -0.141 0.000 2.070 208 R HA -0.226 4.029 4.340 -0.143 0.000 0.232 208 R C 2.409 178.622 176.300 -0.145 0.000 1.138 208 R CA 2.791 58.796 56.100 -0.158 0.000 0.936 208 R CB -0.366 29.809 30.300 -0.208 0.000 0.839 208 R HN -0.059 8.121 8.270 -0.150 0.000 0.429 209 V N 0.380 120.210 119.914 -0.140 0.000 2.287 209 V HA -0.386 3.681 4.120 -0.088 0.000 0.248 209 V C 1.500 177.560 176.094 -0.056 0.000 1.053 209 V CA 3.949 66.204 62.300 -0.076 0.000 1.027 209 V CB -0.240 31.588 31.823 0.007 0.000 0.646 209 V HN 0.156 8.248 8.190 -0.165 0.000 0.447 210 V N -0.875 119.000 119.914 -0.065 0.000 2.453 210 V HA -0.397 3.690 4.120 -0.055 0.000 0.247 210 V C 2.107 178.157 176.094 -0.074 0.000 1.048 210 V CA 4.012 66.274 62.300 -0.063 0.000 1.049 210 V CB -1.162 30.624 31.823 -0.061 0.000 0.672 210 V HN 0.562 8.593 8.190 -0.080 0.111 0.457 211 E N 1.356 121.508 120.200 -0.080 0.000 2.023 211 E HA -0.513 3.790 4.350 -0.079 0.000 0.196 211 E C 2.252 178.808 176.600 -0.074 0.000 1.003 211 E CA 3.795 60.146 56.400 -0.080 0.000 0.809 211 E CB -0.141 29.506 29.700 -0.089 0.000 0.755 211 E HN -0.042 8.266 8.360 -0.086 0.000 0.449 212 Q N -1.805 117.949 119.800 -0.076 0.000 2.061 212 Q HA -0.304 4.000 4.340 -0.060 0.000 0.204 212 Q C 2.912 178.880 176.000 -0.053 0.000 0.984 212 Q CA 2.749 58.513 55.803 -0.065 0.000 0.846 212 Q CB -0.184 28.507 28.738 -0.077 0.000 0.902 212 Q HN 0.058 8.275 8.270 -0.088 0.000 0.421 213 M N -0.104 119.462 119.600 -0.056 0.000 2.132 213 M HA -0.382 4.068 4.480 -0.050 0.000 0.263 213 M C 2.494 178.737 176.300 -0.095 0.000 1.065 213 M CA 4.896 60.159 55.300 -0.061 0.000 1.122 213 M CB -0.001 32.567 32.600 -0.053 0.000 1.365 213 M HN 0.411 8.560 8.290 -0.056 0.108 0.411 214 c N 0.642 119.176 118.600 -0.111 0.000 2.446 214 c HA -0.352 4.067 4.570 -0.251 0.000 0.277 214 c C 2.175 176.211 174.090 -0.091 0.000 1.275 214 c CA 4.068 60.295 56.329 -0.169 0.000 1.727 214 c CB -1.561 40.840 42.510 -0.183 0.000 2.010 214 c HN 0.332 8.396 8.230 -0.094 0.110 0.486 215 I N -0.269 120.286 120.570 -0.025 0.000 2.315 215 I HA -0.558 3.725 4.170 0.188 0.000 0.248 215 I C 1.389 177.551 176.117 0.076 0.000 1.117 215 I CA 4.577 65.923 61.300 0.078 0.000 1.404 215 I CB -0.250 37.777 38.000 0.046 0.000 1.071 215 I HN 0.506 8.686 8.210 -0.050 0.000 0.419 216 T N 3.145 117.702 114.554 0.004 0.000 2.665 216 T HA -0.375 4.166 4.350 0.000 -0.191 0.268 216 T C 2.039 176.730 174.700 -0.015 0.000 1.035 216 T CA 4.909 67.003 62.100 -0.009 0.000 1.151 216 T CB -0.496 68.355 68.868 -0.028 0.000 0.862 216 T HN 0.123 8.244 8.240 -0.020 0.107 0.438 217 Q N 1.665 121.429 119.800 -0.061 0.000 2.030 217 Q HA -0.331 3.958 4.340 -0.086 0.000 0.204 217 Q C 1.654 177.671 176.000 0.029 0.000 0.986 217 Q CA 3.210 58.945 55.803 -0.113 0.000 0.843 217 Q CB -0.450 28.039 28.738 -0.414 0.000 0.904 217 Q HN 0.041 8.255 8.270 -0.093 0.000 0.420 218 Y N 0.999 121.306 120.300 0.013 0.000 2.128 218 Y HA -0.517 4.138 4.550 0.176 0.000 0.284 218 Y C 1.998 177.911 175.900 0.022 0.000 1.154 218 Y CA 3.674 61.848 58.100 0.123 0.000 1.149 218 Y CB -0.066 38.557 38.460 0.272 0.000 0.976 218 Y HN -0.031 8.318 8.280 0.213 0.058 0.505 219 Q N -1.730 118.069 119.800 -0.001 0.000 2.045 219 Q HA -0.509 3.727 4.340 -0.172 0.000 0.206 219 Q C 2.652 178.572 176.000 -0.132 0.000 0.991 219 Q CA 3.950 59.694 55.803 -0.098 0.000 0.851 219 Q CB -0.280 28.448 28.738 -0.018 0.000 0.911 219 Q HN 0.503 8.741 8.270 0.127 0.109 0.418 220 R N -1.502 118.958 120.500 -0.066 0.000 2.070 220 R HA -0.356 3.963 4.340 -0.036 0.000 0.232 220 R C 2.683 178.962 176.300 -0.036 0.000 1.138 220 R CA 3.758 59.835 56.100 -0.038 0.000 0.936 220 R CB -0.071 30.223 30.300 -0.010 0.000 0.839 220 R HN -0.539 7.710 8.270 -0.035 0.000 0.429 221 E N -1.034 119.154 120.200 -0.019 0.000 2.038 221 E HA -0.293 4.112 4.350 0.092 0.000 0.195 221 E C 2.773 179.366 176.600 -0.013 0.000 1.000 221 E CA 2.843 59.272 56.400 0.047 0.000 0.803 221 E CB -0.489 29.305 29.700 0.157 0.000 0.750 221 E HN 0.103 8.459 8.360 -0.007 0.000 0.448 222 S N -0.621 114.908 115.700 -0.285 0.000 2.453 222 S HA -0.235 4.074 4.470 -0.269 0.000 0.231 222 S C 2.037 176.498 174.600 -0.232 0.000 1.005 222 S CA 2.472 60.405 58.200 -0.444 0.000 0.949 222 S CB -0.124 62.372 63.200 -1.174 0.000 0.774 222 S HN 0.195 8.142 8.310 -0.421 0.110 0.510 223 Q N 2.352 122.055 119.800 -0.161 0.000 1.975 223 Q HA -0.332 3.969 4.340 -0.065 0.000 0.205 223 Q C 2.375 178.407 176.000 0.052 0.000 0.990 223 Q CA 3.191 58.963 55.803 -0.052 0.000 0.845 223 Q CB -0.021 28.690 28.738 -0.045 0.000 0.913 223 Q HN -0.377 7.700 8.270 -0.184 0.083 0.420 224 A N -1.228 121.630 122.820 0.062 0.000 1.972 224 A HA -0.268 4.091 4.320 0.066 0.000 0.219 224 A C 2.162 179.836 177.584 0.150 0.000 1.169 224 A CA 2.656 54.745 52.037 0.087 0.000 0.635 224 A CB -0.673 18.366 19.000 0.067 0.000 0.810 224 A HN -0.408 7.760 8.150 0.031 0.000 0.446 225 Y N -1.678 118.653 120.300 0.053 0.000 2.256 225 Y HA -0.341 4.253 4.550 0.075 0.000 0.288 225 Y C 0.410 176.435 175.900 0.210 0.000 1.155 225 Y CA 3.169 61.338 58.100 0.114 0.000 1.203 225 Y CB 0.515 39.046 38.460 0.118 0.000 0.980 225 Y HN -0.174 8.256 8.280 0.273 0.014 0.530 226 Y N -3.133 117.259 120.300 0.154 0.000 2.722 226 Y HA 0.288 4.894 4.550 0.093 0.000 0.314 226 Y C -1.202 174.716 175.900 0.030 0.000 1.008 226 Y CA -0.600 57.546 58.100 0.076 0.000 1.294 226 Y CB -0.189 38.288 38.460 0.028 0.000 1.231 226 Y HN -0.697 7.678 8.280 0.400 0.145 0.558 227 Q N 0.000 119.876 119.800 0.126 0.000 2.315 227 Q HA 0.000 4.375 4.340 0.058 0.000 0.214 227 Q CA 0.000 55.841 55.803 0.063 0.000 1.022 227 Q CB 0.000 28.771 28.738 0.055 0.000 1.108 227 Q HN 0.000 8.282 8.270 0.112 0.055 0.481