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 1hcs_1_B DATA FIRST_RESID 140 DATA SEQUENCE MDSIQAEEWY FGKITRRESE RLLLNAENPR GTFLVRESET TKGAYCLSVS DATA SEQUENCE DFDNAKGLNV KHYKIRKLDS GGFYITSRTQ FNSLQQLVAY YSKHADGLCH DATA SEQUENCE RLTTVCP 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 140 M HA 0.000 4.466 4.480 -0.023 0.000 0.227 140 M C 0.000 176.278 176.300 -0.036 0.000 1.140 140 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 140 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 141 D N 4.171 124.549 120.400 -0.037 0.000 2.383 141 D HA 0.025 4.625 4.640 -0.066 0.000 0.275 141 D C -0.675 175.579 176.300 -0.076 0.000 1.344 141 D CA 0.961 54.927 54.000 -0.056 0.000 0.984 141 D CB -0.287 40.488 40.800 -0.041 0.000 1.104 141 D HN 0.119 8.473 8.370 -0.026 0.000 0.524 142 S N 2.453 118.095 115.700 -0.098 0.000 2.509 142 S HA 0.240 4.652 4.470 -0.097 0.000 0.297 142 S C 0.601 175.084 174.600 -0.196 0.000 1.118 142 S CA -0.969 57.162 58.200 -0.114 0.000 1.074 142 S CB 2.362 65.511 63.200 -0.084 0.000 1.038 142 S HN -0.142 8.110 8.310 -0.096 0.000 0.498 143 I N 4.859 125.286 120.570 -0.239 0.000 2.700 143 I HA -0.389 3.483 4.170 -0.496 0.000 0.261 143 I C 1.063 176.854 176.117 -0.544 0.000 1.219 143 I CA 1.833 62.874 61.300 -0.431 0.000 1.463 143 I CB 0.163 37.921 38.000 -0.403 0.000 1.092 143 I HN 0.668 8.770 8.210 -0.179 0.000 0.452 144 Q N 0.479 120.111 119.800 -0.281 0.000 2.172 144 Q HA -0.196 4.093 4.340 -0.084 0.000 0.200 144 Q C -0.171 175.844 176.000 0.024 0.000 0.964 144 Q CA 2.127 57.872 55.803 -0.097 0.000 0.855 144 Q CB 0.287 29.012 28.738 -0.022 0.000 0.918 144 Q HN 0.170 8.261 8.270 -0.200 0.059 0.444 145 A N -3.105 119.668 122.820 -0.078 0.000 3.113 145 A HA 0.193 4.514 4.320 0.003 0.000 0.307 145 A C -1.464 176.026 177.584 -0.157 0.000 1.025 145 A CA -1.023 50.978 52.037 -0.060 0.000 1.012 145 A CB 0.490 19.453 19.000 -0.061 0.000 1.085 145 A HN -0.622 7.320 8.150 -0.138 0.125 0.519 146 E N 0.024 120.068 120.200 -0.260 0.000 2.349 146 E HA 0.060 4.114 4.350 -0.493 0.000 0.265 146 E C 1.259 177.586 176.600 -0.454 0.000 1.064 146 E CA -0.737 55.317 56.400 -0.577 0.000 0.886 146 E CB 1.348 30.289 29.700 -1.265 0.000 1.036 146 E HN -0.541 7.722 8.360 -0.161 0.000 0.413 147 E N 2.476 122.387 120.200 -0.482 0.000 2.333 147 E HA -0.196 4.101 4.350 -0.089 0.000 0.198 147 E C -0.551 175.997 176.600 -0.088 0.000 1.007 147 E CA 1.907 58.199 56.400 -0.179 0.000 0.845 147 E CB 0.177 29.863 29.700 -0.023 0.000 0.766 147 E HN 0.500 8.529 8.360 -0.551 0.000 0.507 148 W N -8.462 112.896 121.300 0.097 0.000 2.145 148 W HA 0.210 4.809 4.660 -0.101 0.000 0.370 148 W C -2.073 174.564 176.519 0.197 0.000 0.850 148 W CA -2.832 54.545 57.345 0.053 0.000 2.615 148 W CB -0.431 29.121 29.460 0.153 0.000 1.376 148 W HN -0.703 6.649 8.180 -1.299 0.048 0.654 149 Y N 1.920 122.226 120.300 0.009 0.000 2.426 149 Y HA 0.330 5.262 4.550 0.271 -0.219 0.325 149 Y C -2.076 173.968 175.900 0.241 0.000 0.989 149 Y CA -1.104 57.060 58.100 0.106 0.000 1.284 149 Y CB 1.055 39.428 38.460 -0.146 0.000 1.104 149 Y HN -0.608 7.653 8.280 0.069 0.061 0.481 150 F N 7.599 127.325 119.950 -0.373 0.000 2.446 150 F HA -0.017 4.390 4.527 -0.200 0.000 0.292 150 F C 0.149 175.668 175.800 -0.469 0.000 1.096 150 F CA 0.864 58.680 58.000 -0.308 0.000 1.438 150 F CB 2.129 41.020 39.000 -0.183 0.000 1.107 150 F HN -0.468 7.842 8.300 0.017 0.000 0.546 151 G N -2.392 106.022 108.800 -0.644 0.000 2.358 151 G HA2 -0.242 3.213 3.960 -0.841 0.000 0.198 151 G HA3 -0.242 3.523 3.960 -0.325 0.000 0.198 151 G C -2.353 172.411 174.900 -0.227 0.000 1.220 151 G CA -0.569 44.208 45.100 -0.539 0.000 1.187 151 G HN -0.880 6.960 8.290 -0.751 0.000 0.544 152 K N 3.183 123.517 120.400 -0.109 0.000 2.268 152 K HA 0.160 4.455 4.320 -0.041 0.000 0.276 152 K C -0.537 176.050 176.600 -0.021 0.000 1.080 152 K CA -0.626 55.633 56.287 -0.047 0.000 0.910 152 K CB -0.496 31.987 32.500 -0.028 0.000 1.163 152 K HN 0.002 8.192 8.250 -0.100 0.000 0.465 153 I N 2.709 123.284 120.570 0.007 0.000 3.023 153 I HA 0.449 4.631 4.170 0.021 0.000 0.312 153 I C -0.950 175.186 176.117 0.031 0.000 1.056 153 I CA -2.437 58.882 61.300 0.032 0.000 1.033 153 I CB 2.003 40.050 38.000 0.078 0.000 1.233 153 I HN -0.106 8.109 8.210 0.008 0.000 0.462 154 T N -4.150 110.423 114.554 0.033 0.000 2.788 154 T HA 0.094 4.662 4.350 0.028 -0.201 0.287 154 T C 1.072 175.799 174.700 0.046 0.000 1.007 154 T CA -1.051 61.069 62.100 0.032 0.000 1.005 154 T CB 1.968 70.852 68.868 0.026 0.000 1.012 154 T HN -0.223 8.037 8.240 0.034 0.000 0.530 155 R N 0.951 121.481 120.500 0.050 0.000 2.093 155 R HA -0.271 4.128 4.340 0.099 0.000 0.224 155 R C 1.780 178.121 176.300 0.069 0.000 1.101 155 R CA 3.810 59.955 56.100 0.075 0.000 0.979 155 R CB 0.216 30.556 30.300 0.067 0.000 0.877 155 R HN 0.718 9.012 8.270 0.040 0.000 0.441 156 R N -0.570 119.958 120.500 0.046 0.000 2.080 156 R HA -0.288 4.076 4.340 0.040 0.000 0.236 156 R C 2.122 178.445 176.300 0.038 0.000 1.137 156 R CA 3.208 59.331 56.100 0.038 0.000 0.943 156 R CB -0.554 29.762 30.300 0.026 0.000 0.846 156 R HN 0.170 8.463 8.270 0.038 0.000 0.431 157 E N -1.628 118.593 120.200 0.036 0.000 2.110 157 E HA -0.262 4.104 4.350 0.027 0.000 0.193 157 E C 2.150 178.767 176.600 0.027 0.000 0.988 157 E CA 2.849 59.268 56.400 0.033 0.000 0.804 157 E CB -0.338 29.387 29.700 0.042 0.000 0.745 157 E HN -0.475 7.906 8.360 0.035 0.000 0.458 158 S N -0.009 115.712 115.700 0.034 0.000 2.351 158 S HA -0.378 4.080 4.470 -0.020 0.000 0.220 158 S C 2.151 176.756 174.600 0.008 0.000 1.035 158 S CA 3.869 62.076 58.200 0.012 0.000 1.031 158 S CB -0.161 63.063 63.200 0.039 0.000 0.928 158 S HN -0.613 7.633 8.310 0.046 0.092 0.433 159 E N -0.476 119.761 120.200 0.062 0.000 2.268 159 E HA -0.272 4.122 4.350 0.074 0.000 0.195 159 E C 2.563 179.182 176.600 0.031 0.000 0.995 159 E CA 2.525 58.969 56.400 0.073 0.000 0.836 159 E CB -0.265 29.503 29.700 0.113 0.000 0.763 159 E HN -0.449 7.964 8.360 0.088 0.000 0.491 160 R N -1.931 118.581 120.500 0.020 0.000 2.236 160 R HA -0.175 4.169 4.340 0.008 0.000 0.208 160 R C 1.137 177.429 176.300 -0.013 0.000 1.036 160 R CA 2.225 58.329 56.100 0.006 0.000 1.001 160 R CB -0.045 30.262 30.300 0.011 0.000 0.896 160 R HN -0.561 7.563 8.270 0.026 0.162 0.464 161 L N -2.940 118.265 121.223 -0.029 0.000 2.202 161 L HA -0.153 4.154 4.340 -0.054 0.000 0.205 161 L C 1.525 178.348 176.870 -0.079 0.000 1.083 161 L CA 2.033 56.834 54.840 -0.066 0.000 0.790 161 L CB 0.639 42.629 42.059 -0.114 0.000 0.942 161 L HN -0.388 7.662 8.230 -0.023 0.166 0.452 162 L N -4.109 117.075 121.223 -0.066 0.000 2.270 162 L HA -0.118 4.177 4.340 -0.077 0.000 0.210 162 L C 1.201 178.052 176.870 -0.030 0.000 1.104 162 L CA 1.707 56.513 54.840 -0.056 0.000 0.804 162 L CB 0.596 42.628 42.059 -0.045 0.000 0.937 162 L HN -0.774 7.424 8.230 -0.054 0.000 0.450 163 L N -2.029 119.184 121.223 -0.015 0.000 2.583 163 L HA -0.043 4.294 4.340 -0.006 0.000 0.239 163 L C -1.671 175.182 176.870 -0.029 0.000 1.347 163 L CA -0.523 54.311 54.840 -0.009 0.000 1.246 163 L CB -2.241 39.825 42.059 0.011 0.000 1.496 163 L HN -0.627 7.596 8.230 -0.012 0.000 0.413 164 N N 0.392 119.064 118.700 -0.048 0.000 2.342 164 N HA 0.109 4.821 4.740 -0.046 0.000 0.293 164 N C 0.118 175.579 175.510 -0.080 0.000 1.026 164 N CA -0.590 52.426 53.050 -0.056 0.000 0.857 164 N CB 3.362 41.816 38.487 -0.056 0.000 1.256 164 N HN -0.589 7.695 8.380 -0.052 0.065 0.484 165 A N 3.984 126.754 122.820 -0.082 0.000 2.178 165 A HA -0.130 4.096 4.320 -0.156 0.000 0.218 165 A C 0.231 177.750 177.584 -0.108 0.000 1.157 165 A CA 2.132 54.101 52.037 -0.114 0.000 0.689 165 A CB -0.200 18.744 19.000 -0.094 0.000 0.787 165 A HN 0.666 8.777 8.150 -0.065 0.000 0.465 166 E N -2.965 117.186 120.200 -0.082 0.000 2.340 166 E HA -0.007 4.300 4.350 -0.073 0.000 0.194 166 E C -0.130 176.425 176.600 -0.076 0.000 0.996 166 E CA 0.052 56.409 56.400 -0.071 0.000 0.869 166 E CB 0.286 29.954 29.700 -0.053 0.000 0.835 166 E HN 0.093 8.345 8.360 -0.072 0.064 0.493 167 N N 0.859 119.510 118.700 -0.082 0.000 2.497 167 N HA 0.068 4.763 4.740 -0.075 0.000 0.268 167 N C -1.934 173.524 175.510 -0.087 0.000 1.171 167 N CA -1.363 51.638 53.050 -0.081 0.000 0.948 167 N CB 0.081 38.520 38.487 -0.080 0.000 1.069 167 N HN -0.657 7.547 8.380 -0.083 0.127 0.460 168 P HA 0.071 4.445 4.420 -0.077 0.000 0.277 168 P C -1.124 176.131 177.300 -0.074 0.000 1.240 168 P CA -0.728 62.330 63.100 -0.070 0.000 0.798 168 P CB 1.488 33.157 31.700 -0.052 0.000 0.979 169 R N 2.082 122.538 120.500 -0.075 0.000 2.446 169 R HA -0.392 3.918 4.340 -0.049 0.000 0.314 169 R C 0.479 176.629 176.300 -0.250 0.000 1.003 169 R CA 1.503 57.541 56.100 -0.104 0.000 1.018 169 R CB -0.348 29.925 30.300 -0.044 0.000 0.945 169 R HN 0.359 8.596 8.270 -0.054 0.000 0.419 170 G N 6.107 114.807 108.800 -0.166 0.000 2.273 170 G HA2 -0.230 3.668 3.960 -0.103 0.000 0.162 170 G HA3 -0.230 3.615 3.960 -0.192 0.000 0.162 170 G C -0.547 174.400 174.900 0.078 0.000 1.006 170 G CA -0.458 44.570 45.100 -0.119 0.000 0.704 170 G HN 0.079 8.322 8.290 -0.079 0.000 0.487 171 T N 5.265 119.842 114.554 0.038 0.000 2.901 171 T HA 0.375 4.861 4.350 0.036 -0.114 0.301 171 T C -0.723 174.035 174.700 0.098 0.000 1.012 171 T CA 1.004 63.120 62.100 0.026 0.000 1.135 171 T CB 0.019 68.842 68.868 -0.074 0.000 0.936 171 T HN -0.534 7.697 8.240 -0.015 0.000 0.539 172 F N 2.372 122.286 119.950 -0.059 0.000 2.691 172 F HA 0.630 5.199 4.527 -0.063 -0.079 0.334 172 F C -3.034 172.730 175.800 -0.060 0.000 1.107 172 F CA -2.733 55.231 58.000 -0.058 0.000 0.991 172 F CB 3.697 42.665 39.000 -0.054 0.000 1.400 172 F HN 0.255 8.310 8.300 -0.408 0.000 0.503 173 L N -7.837 113.407 121.223 0.034 0.000 2.666 173 L HA 0.399 4.638 4.340 -0.169 0.000 0.259 173 L C -2.717 174.251 176.870 0.163 0.000 0.919 173 L CA 0.415 55.215 54.840 -0.067 0.000 0.927 173 L CB 2.975 44.885 42.059 -0.249 0.000 1.423 173 L HN -0.129 8.264 8.230 0.270 0.000 0.426 174 V N 3.176 123.281 119.914 0.318 0.000 2.394 174 V HA 0.617 5.107 4.120 0.298 -0.191 0.282 174 V C -0.429 175.870 176.094 0.342 0.000 1.031 174 V CA -0.960 61.579 62.300 0.399 0.000 0.881 174 V CB 0.696 32.896 31.823 0.629 0.000 0.982 174 V HN 0.061 8.486 8.190 0.393 0.000 0.451 175 R N 5.452 126.108 120.500 0.260 0.000 3.076 175 R HA 0.577 4.930 4.340 -0.051 -0.044 0.239 175 R C -1.290 175.115 176.300 0.175 0.000 1.392 175 R CA -2.757 53.411 56.100 0.113 0.000 1.044 175 R CB 2.560 32.887 30.300 0.046 0.000 1.389 175 R HN 0.165 8.590 8.270 0.258 0.000 0.498 176 E N -1.177 119.036 120.200 0.023 0.000 2.349 176 E HA 0.107 4.292 4.350 -0.274 0.000 0.262 176 E C -0.341 176.226 176.600 -0.056 0.000 1.088 176 E CA -0.653 55.691 56.400 -0.095 0.000 0.899 176 E CB 2.097 31.742 29.700 -0.092 0.000 1.044 176 E HN -0.264 8.077 8.360 -0.032 0.000 0.420 177 S N 2.499 118.135 115.700 -0.107 0.000 2.466 177 S HA -0.107 4.381 4.470 0.030 0.000 0.286 177 S C 0.489 175.085 174.600 -0.008 0.000 1.221 177 S CA 0.918 59.107 58.200 -0.018 0.000 1.091 177 S CB 0.069 63.258 63.200 -0.018 0.000 0.956 177 S HN 0.007 8.172 8.310 -0.242 0.000 0.501 178 E N 5.994 126.206 120.200 0.019 0.000 2.086 178 E HA -0.128 4.226 4.350 0.006 0.000 0.190 178 E C 0.965 177.576 176.600 0.018 0.000 0.975 178 E CA 2.494 58.904 56.400 0.018 0.000 0.813 178 E CB 0.373 30.092 29.700 0.031 0.000 0.768 178 E HN 0.476 8.859 8.360 0.039 0.000 0.457 179 T N -4.937 109.633 114.554 0.027 0.000 3.014 179 T HA 0.085 4.445 4.350 0.017 0.000 0.250 179 T C 0.475 175.188 174.700 0.021 0.000 1.060 179 T CA 0.665 62.778 62.100 0.022 0.000 1.040 179 T CB 0.580 69.462 68.868 0.023 0.000 0.971 179 T HN 0.008 8.270 8.240 0.037 0.000 0.497 180 T N 5.081 119.650 114.554 0.025 0.000 2.914 180 T HA 0.150 4.516 4.350 0.026 0.000 0.313 180 T C -1.228 173.483 174.700 0.017 0.000 1.137 180 T CA -0.832 61.283 62.100 0.026 0.000 0.946 180 T CB 0.772 69.664 68.868 0.039 0.000 1.558 180 T HN -0.428 7.829 8.240 0.029 0.000 0.565 181 K N 0.503 120.916 120.400 0.021 0.000 2.513 181 K HA 0.059 4.382 4.320 0.006 0.000 0.251 181 K C -0.042 176.572 176.600 0.023 0.000 0.939 181 K CA -0.398 55.898 56.287 0.015 0.000 0.793 181 K CB 1.970 34.482 32.500 0.019 0.000 1.241 181 K HN -0.112 8.155 8.250 0.029 0.000 0.431 182 G N 2.840 111.647 108.800 0.012 0.000 2.395 182 G HA2 -0.343 3.629 3.960 0.019 0.000 0.300 182 G HA3 -0.343 3.649 3.960 0.053 0.000 0.300 182 G C -0.766 174.184 174.900 0.083 0.000 0.998 182 G CA 0.587 45.710 45.100 0.037 0.000 1.046 182 G HN 0.468 8.756 8.290 -0.003 0.000 0.513 183 A N -2.076 120.764 122.820 0.034 0.000 2.529 183 A HA 0.335 4.893 4.320 0.396 0.000 0.296 183 A C -2.944 174.664 177.584 0.041 0.000 1.205 183 A CA -0.405 51.742 52.037 0.183 0.000 0.671 183 A CB 2.485 21.571 19.000 0.145 0.000 1.301 183 A HN -0.452 7.668 8.150 -0.050 -0.000 0.450 184 Y N -4.538 115.858 120.300 0.161 0.000 2.753 184 Y HA 0.586 5.322 4.550 0.179 -0.078 0.324 184 Y C -0.614 175.368 175.900 0.136 0.000 1.147 184 Y CA -1.538 56.663 58.100 0.170 0.000 1.173 184 Y CB 4.524 43.100 38.460 0.194 0.000 1.361 184 Y HN -0.524 8.081 8.280 0.541 0.000 0.545 185 C N -1.440 118.046 119.300 0.310 0.000 2.522 185 C HA 0.184 4.848 4.460 0.205 -0.081 0.344 185 C C -2.137 172.975 174.990 0.203 0.000 1.104 185 C CA -0.662 58.484 59.018 0.213 0.000 1.317 185 C CB 2.923 30.759 27.740 0.160 0.000 1.896 185 C HN 0.304 8.759 8.230 0.375 0.000 0.443 186 L N 7.837 129.174 121.223 0.191 0.000 2.255 186 L HA 0.461 5.054 4.340 0.183 -0.144 0.289 186 L C -2.030 174.945 176.870 0.175 0.000 1.046 186 L CA -1.004 53.937 54.840 0.167 0.000 0.816 186 L CB 1.084 43.196 42.059 0.088 0.000 1.197 186 L HN 0.051 8.402 8.230 0.201 0.000 0.427 187 S N 7.075 122.842 115.700 0.112 0.000 2.687 187 S HA 0.638 5.258 4.470 0.059 -0.114 0.283 187 S C -1.202 173.466 174.600 0.113 0.000 1.170 187 S CA -0.095 58.116 58.200 0.019 0.000 1.008 187 S CB 1.803 64.867 63.200 -0.226 0.000 1.026 187 S HN 0.164 8.541 8.310 0.112 0.000 0.541 188 V N -1.577 118.400 119.914 0.105 0.000 3.188 188 V HA 0.580 4.963 4.120 0.183 -0.153 0.305 188 V C -1.563 174.589 176.094 0.097 0.000 1.232 188 V CA -1.550 60.834 62.300 0.140 0.000 1.043 188 V CB 4.696 36.603 31.823 0.139 0.000 1.068 188 V HN 0.247 8.480 8.190 0.072 0.000 0.439 189 S N 0.556 116.305 115.700 0.082 0.000 2.532 189 S HA 0.578 5.212 4.470 0.071 -0.122 0.301 189 S C -1.858 172.785 174.600 0.072 0.000 1.083 189 S CA -1.531 56.705 58.200 0.060 0.000 1.025 189 S CB 2.629 65.838 63.200 0.016 0.000 1.056 189 S HN 0.151 8.517 8.310 0.093 0.000 0.494 190 D N 0.965 121.426 120.400 0.102 0.000 2.552 190 D HA 0.335 5.033 4.640 0.096 0.000 0.239 190 D C -2.629 173.803 176.300 0.221 0.000 1.139 190 D CA -0.927 53.153 54.000 0.134 0.000 0.914 190 D CB 4.081 44.968 40.800 0.144 0.000 1.461 190 D HN -0.044 8.390 8.370 0.107 0.000 0.462 191 F N 1.172 121.134 119.950 0.020 0.000 2.581 191 F HA 0.440 5.115 4.527 0.016 -0.138 0.311 191 F C -2.384 173.434 175.800 0.030 0.000 1.113 191 F CA -1.602 56.408 58.000 0.016 0.000 0.935 191 F CB 3.825 42.823 39.000 -0.004 0.000 1.232 191 F HN 0.206 8.634 8.300 0.213 0.000 0.445 192 D N 4.261 124.315 120.400 -0.576 0.000 2.527 192 D HA 0.165 4.490 4.640 -0.524 0.000 0.233 192 D C -0.343 175.432 176.300 -0.876 0.000 1.063 192 D CA -0.942 52.698 54.000 -0.600 0.000 0.880 192 D CB 4.232 44.913 40.800 -0.197 0.000 1.457 192 D HN 0.117 8.441 8.370 -0.076 0.000 0.475 193 N N 3.133 121.499 118.700 -0.555 0.000 2.802 193 N HA 0.057 4.566 4.740 -0.385 0.000 0.288 193 N C -1.369 174.055 175.510 -0.143 0.000 1.268 193 N CA 0.339 53.183 53.050 -0.343 0.000 1.035 193 N CB -1.393 36.961 38.487 -0.222 0.000 1.353 193 N HN 0.409 8.543 8.380 -0.410 0.000 0.522 194 A N -1.461 121.297 122.820 -0.105 0.000 1.757 194 A HA 0.157 4.464 4.320 -0.022 0.000 0.205 194 A C 0.278 177.870 177.584 0.013 0.000 1.791 194 A CA 0.982 53.000 52.037 -0.033 0.000 1.282 194 A CB 1.143 20.120 19.000 -0.039 0.000 1.297 194 A HN -0.390 7.582 8.150 -0.142 0.093 0.422 195 K N -1.960 118.459 120.400 0.031 0.000 2.401 195 K HA 0.324 4.679 4.320 0.059 0.000 0.230 195 K C 0.410 177.096 176.600 0.144 0.000 1.183 195 K CA 0.989 57.318 56.287 0.070 0.000 0.798 195 K CB 2.224 34.757 32.500 0.054 0.000 1.455 195 K HN 0.272 8.524 8.250 0.003 0.000 0.430 196 G N -1.473 107.452 108.800 0.209 0.000 2.435 196 G HA2 0.004 4.304 3.960 0.567 0.000 0.228 196 G HA3 0.004 4.085 3.960 0.201 0.000 0.228 196 G C -2.978 172.188 174.900 0.443 0.000 1.198 196 G CA -0.322 44.987 45.100 0.348 0.000 0.948 196 G HN -0.390 7.994 8.290 0.157 0.000 0.487 197 L N -2.764 118.619 121.223 0.268 0.000 2.295 197 L HA 0.819 5.523 4.340 0.388 -0.131 0.285 197 L C -1.296 175.657 176.870 0.138 0.000 1.035 197 L CA -0.936 54.044 54.840 0.234 0.000 0.806 197 L CB 1.431 43.523 42.059 0.055 0.000 1.214 197 L HN 0.126 8.435 8.230 0.131 0.000 0.426 198 N N 2.486 121.269 118.700 0.139 0.000 2.592 198 N HA 0.283 5.080 4.740 0.094 0.000 0.292 198 N C -2.179 173.399 175.510 0.114 0.000 1.260 198 N CA -1.131 51.984 53.050 0.109 0.000 0.910 198 N CB 2.964 41.512 38.487 0.101 0.000 1.257 198 N HN -0.086 8.393 8.380 0.165 0.000 0.569 199 V N 0.269 120.264 119.914 0.134 0.000 2.483 199 V HA 0.335 4.663 4.120 0.124 -0.133 0.297 199 V C -0.860 175.391 176.094 0.261 0.000 1.027 199 V CA -1.023 61.376 62.300 0.165 0.000 0.855 199 V CB 1.375 33.307 31.823 0.182 0.000 0.995 199 V HN 0.337 8.605 8.190 0.130 0.000 0.424 200 K N 6.823 127.368 120.400 0.241 0.000 2.213 200 K HA 0.326 4.796 4.320 0.249 0.000 0.270 200 K C -1.217 175.577 176.600 0.324 0.000 1.002 200 K CA -1.452 55.005 56.287 0.283 0.000 0.868 200 K CB 1.773 34.452 32.500 0.297 0.000 1.093 200 K HN -0.113 8.251 8.250 0.190 0.000 0.454 201 H N 3.693 122.765 119.070 0.003 0.000 2.519 201 H HA 0.156 4.792 4.556 0.133 0.000 0.316 201 H C -0.755 174.528 175.328 -0.075 0.000 1.065 201 H CA -0.791 55.278 56.048 0.036 0.000 1.264 201 H CB 1.091 30.858 29.762 0.008 0.000 1.413 201 H HN 0.502 8.975 8.280 0.323 0.000 0.465 202 Y N 5.525 125.916 120.300 0.152 0.000 2.854 202 Y HA 0.143 4.773 4.550 0.133 0.000 0.330 202 Y C -1.094 174.882 175.900 0.126 0.000 1.037 202 Y CA -1.204 56.975 58.100 0.133 0.000 1.263 202 Y CB -0.358 38.177 38.460 0.125 0.000 1.120 202 Y HN 0.315 8.810 8.280 0.359 0.000 0.532 203 K N 1.870 122.379 120.400 0.181 0.000 2.491 203 K HA -0.195 4.224 4.320 0.165 0.000 0.279 203 K C -0.943 175.751 176.600 0.157 0.000 1.026 203 K CA 0.683 57.063 56.287 0.154 0.000 1.070 203 K CB -0.479 32.080 32.500 0.098 0.000 0.887 203 K HN 0.115 8.427 8.250 0.104 0.000 0.481 204 I N 5.306 125.972 120.570 0.161 0.000 2.352 204 I HA 0.013 4.248 4.170 0.108 0.000 0.290 204 I C -0.266 175.893 176.117 0.070 0.000 1.036 204 I CA -0.800 60.577 61.300 0.127 0.000 1.336 204 I CB 0.386 38.480 38.000 0.157 0.000 1.407 204 I HN -0.168 8.153 8.210 0.186 0.000 0.497 205 R N 7.130 127.547 120.500 -0.137 0.000 2.652 205 R HA 0.061 4.321 4.340 -0.133 0.000 0.271 205 R C -0.779 175.418 176.300 -0.172 0.000 1.129 205 R CA -0.300 55.611 56.100 -0.315 0.000 1.200 205 R CB 1.038 30.752 30.300 -0.975 0.000 1.146 205 R HN -0.341 7.721 8.270 -0.198 0.089 0.581 206 K N 0.574 120.897 120.400 -0.129 0.000 2.581 206 K HA 0.250 4.637 4.320 -0.178 -0.173 0.249 206 K C -1.345 175.215 176.600 -0.066 0.000 0.966 206 K CA -0.935 55.297 56.287 -0.092 0.000 0.811 206 K CB 2.354 34.875 32.500 0.035 0.000 1.223 206 K HN 0.103 8.273 8.250 -0.133 0.000 0.438 207 L N 5.832 127.005 121.223 -0.084 0.000 2.367 207 L HA 0.048 4.446 4.340 0.098 0.000 0.275 207 L C 0.447 177.277 176.870 -0.067 0.000 1.129 207 L CA -0.267 54.574 54.840 0.002 0.000 0.839 207 L CB 0.636 42.697 42.059 0.003 0.000 1.133 207 L HN 0.030 8.007 8.230 -0.207 0.128 0.453 208 D N 2.824 123.214 120.400 -0.017 0.000 2.311 208 D HA -0.265 4.363 4.640 -0.020 0.000 0.212 208 D C 0.307 176.586 176.300 -0.034 0.000 0.972 208 D CA 2.364 56.352 54.000 -0.020 0.000 0.887 208 D CB 0.201 41.002 40.800 0.002 0.000 0.915 208 D HN 0.563 8.943 8.370 0.016 0.000 0.497 209 S N -3.402 112.271 115.700 -0.044 0.000 2.371 209 S HA -0.113 4.340 4.470 -0.028 0.000 0.224 209 S C 0.389 174.951 174.600 -0.064 0.000 1.029 209 S CA 0.296 58.471 58.200 -0.043 0.000 0.978 209 S CB 0.578 63.754 63.200 -0.040 0.000 0.833 209 S HN -0.344 7.890 8.310 -0.039 0.053 0.466 210 G N 1.403 110.127 108.800 -0.127 0.000 2.491 210 G HA2 -0.104 3.732 3.960 -0.206 0.000 0.232 210 G HA3 -0.104 3.807 3.960 -0.080 0.000 0.232 210 G C -2.214 172.514 174.900 -0.287 0.000 1.609 210 G CA -0.386 44.611 45.100 -0.172 0.000 0.880 210 G HN -0.501 7.607 8.290 -0.148 0.093 0.515 211 G N -1.357 107.104 108.800 -0.564 0.000 2.749 211 G HA2 0.960 4.805 3.960 -0.324 0.000 0.300 211 G HA3 0.960 4.813 3.960 -0.179 0.000 0.300 211 G C -2.704 171.547 174.900 -1.083 0.000 1.352 211 G CA -0.379 44.393 45.100 -0.546 0.000 0.789 211 G HN -0.704 7.246 8.290 -0.566 0.000 0.509 212 F N -4.265 115.806 119.950 0.202 0.000 2.668 212 F HA 0.586 5.324 4.527 0.107 -0.147 0.309 212 F C -1.979 174.041 175.800 0.367 0.000 1.117 212 F CA -1.307 56.804 58.000 0.185 0.000 0.951 212 F CB 4.965 44.014 39.000 0.081 0.000 1.323 212 F HN -0.018 8.498 8.300 0.360 0.000 0.451 213 Y N -6.339 114.172 120.300 0.353 0.000 2.380 213 Y HA 0.201 5.024 4.550 0.456 0.000 0.320 213 Y C -1.972 174.089 175.900 0.267 0.000 1.272 213 Y CA -0.116 58.172 58.100 0.313 0.000 1.165 213 Y CB 1.308 39.868 38.460 0.166 0.000 1.319 213 Y HN 0.092 8.380 8.280 0.014 0.000 0.443 214 I N 1.536 122.323 120.570 0.360 0.000 3.883 214 I HA 0.096 4.347 4.170 0.136 0.000 0.326 214 I C -0.382 176.004 176.117 0.448 0.000 1.283 214 I CA 0.496 61.989 61.300 0.322 0.000 1.161 214 I CB 0.601 38.862 38.000 0.435 0.000 1.012 214 I HN 0.570 9.057 8.210 0.461 0.000 0.421 215 T N -1.710 113.204 114.554 0.599 0.000 2.883 215 T HA 0.154 4.734 4.350 0.384 0.000 0.301 215 T C -1.365 173.559 174.700 0.373 0.000 1.158 215 T CA -2.170 60.200 62.100 0.451 0.000 1.007 215 T CB 2.285 71.369 68.868 0.360 0.000 1.186 215 T HN -0.824 7.787 8.240 0.716 0.059 0.499 216 S N 5.748 121.561 115.700 0.189 0.000 4.120 216 S HA 0.214 4.547 4.470 -0.228 0.000 0.196 216 S C -0.638 173.944 174.600 -0.031 0.000 1.447 216 S CA 0.895 59.083 58.200 -0.021 0.000 0.939 216 S CB -0.669 62.533 63.200 0.003 0.000 1.496 216 S HN 0.671 9.098 8.310 0.196 0.000 0.460 217 R N 1.586 122.068 120.500 -0.030 0.000 2.707 217 R HA 0.105 4.412 4.340 -0.055 0.000 0.101 217 R C -0.852 175.413 176.300 -0.059 0.000 0.851 217 R CA 0.555 56.642 56.100 -0.023 0.000 2.367 217 R CB 1.964 32.293 30.300 0.047 0.000 1.548 217 R HN -0.215 7.990 8.270 -0.022 0.052 0.505 218 T N 3.011 117.548 114.554 -0.028 0.000 2.863 218 T HA 0.256 4.440 4.350 -0.277 0.000 0.285 218 T C -1.790 172.670 174.700 -0.400 0.000 1.009 218 T CA -0.402 61.572 62.100 -0.211 0.000 0.989 218 T CB 2.001 70.849 68.868 -0.033 0.000 1.004 218 T HN -0.335 7.953 8.240 0.080 0.000 0.455 219 Q N 1.594 120.982 119.800 -0.687 0.000 2.399 219 Q HA 0.686 5.038 4.340 -0.209 -0.138 0.276 219 Q C -1.265 174.154 176.000 -0.969 0.000 1.098 219 Q CA -1.433 54.046 55.803 -0.540 0.000 0.827 219 Q CB 4.158 32.736 28.738 -0.266 0.000 1.386 219 Q HN 0.096 7.955 8.270 -0.684 0.000 0.443 220 F N -1.507 118.506 119.950 0.105 0.000 2.613 220 F HA 0.250 4.786 4.527 0.015 0.000 0.314 220 F C -1.451 174.483 175.800 0.224 0.000 1.075 220 F CA -0.693 57.363 58.000 0.094 0.000 0.945 220 F CB 3.493 42.517 39.000 0.040 0.000 1.310 220 F HN 0.203 8.625 8.300 0.205 0.000 0.467 221 N N 0.067 118.982 118.700 0.359 0.000 2.235 221 N HA 0.033 4.965 4.740 0.319 0.000 0.209 221 N C -1.761 174.004 175.510 0.426 0.000 1.122 221 N CA 0.078 53.325 53.050 0.329 0.000 0.845 221 N CB 1.628 40.216 38.487 0.168 0.000 1.004 221 N HN 0.093 8.928 8.380 0.307 -0.271 0.499 222 S N -4.006 111.868 115.700 0.290 0.000 2.579 222 S HA 0.111 4.375 4.470 -0.344 0.000 0.290 222 S C -0.326 173.920 174.600 -0.590 0.000 1.123 222 S CA -0.629 57.450 58.200 -0.203 0.000 0.894 222 S CB 2.247 65.415 63.200 -0.052 0.000 1.095 222 S HN -0.966 7.480 8.310 0.353 0.076 0.450 223 L N 2.310 122.879 121.223 -1.089 0.000 2.197 223 L HA -0.473 3.345 4.340 -0.871 0.000 0.215 223 L C 1.645 178.155 176.870 -0.599 0.000 1.095 223 L CA 3.591 57.926 54.840 -0.842 0.000 0.764 223 L CB -0.344 41.271 42.059 -0.740 0.000 0.897 223 L HN 0.563 7.939 8.230 -1.422 0.000 0.436 224 Q N -1.607 118.031 119.800 -0.270 0.000 2.046 224 Q HA -0.413 3.771 4.340 -0.260 0.000 0.200 224 Q C 2.236 178.061 176.000 -0.293 0.000 0.975 224 Q CA 3.516 59.244 55.803 -0.124 0.000 0.836 224 Q CB -0.201 28.649 28.738 0.186 0.000 0.896 224 Q HN 0.321 8.428 8.270 -0.198 0.044 0.428 225 Q N 0.075 119.737 119.800 -0.229 0.000 2.096 225 Q HA -0.319 3.957 4.340 -0.107 0.000 0.204 225 Q C 2.419 178.017 176.000 -0.670 0.000 0.982 225 Q CA 3.061 58.746 55.803 -0.197 0.000 0.850 225 Q CB -0.129 28.658 28.738 0.082 0.000 0.901 225 Q HN -0.730 7.359 8.270 -0.165 0.081 0.422 226 L N -1.206 119.329 121.223 -1.146 0.000 2.131 226 L HA -0.275 1.719 4.340 -3.909 0.000 0.210 226 L C 1.428 177.573 176.870 -1.208 0.000 1.092 226 L CA 3.045 56.664 54.840 -2.034 0.000 0.759 226 L CB -0.105 41.129 42.059 -1.376 0.000 0.903 226 L HN -0.549 7.224 8.230 -0.756 0.003 0.435 227 V N -1.580 117.799 119.914 -0.892 0.000 2.719 227 V HA -0.345 3.312 4.120 -0.772 0.000 0.252 227 V C 0.877 176.656 176.094 -0.525 0.000 1.065 227 V CA 1.754 63.580 62.300 -0.790 0.000 1.086 227 V CB -1.074 30.095 31.823 -1.089 0.000 0.700 227 V HN -0.518 7.037 8.190 -0.852 0.124 0.467 228 A N -0.497 122.092 122.820 -0.385 0.000 1.874 228 A HA -0.177 4.047 4.320 -0.161 0.000 0.214 228 A C 1.743 179.292 177.584 -0.058 0.000 1.189 228 A CA 2.783 54.719 52.037 -0.169 0.000 0.615 228 A CB -0.246 18.711 19.000 -0.071 0.000 0.830 228 A HN -0.394 7.351 8.150 -0.444 0.139 0.443 229 Y N -0.773 119.412 120.300 -0.192 0.000 2.097 229 Y HA -0.457 4.151 4.550 0.097 0.000 0.282 229 Y C 1.918 177.914 175.900 0.159 0.000 1.152 229 Y CA 3.149 61.277 58.100 0.047 0.000 1.136 229 Y CB 0.264 38.851 38.460 0.212 0.000 0.975 229 Y HN -0.408 7.814 8.280 -0.097 0.000 0.498 230 Y N -6.090 114.087 120.300 -0.206 0.000 2.616 230 Y HA 0.092 4.641 4.550 -0.287 -0.171 0.296 230 Y C 2.010 177.696 175.900 -0.356 0.000 1.154 230 Y CA -0.536 57.380 58.100 -0.306 0.000 1.325 230 Y CB -1.575 36.677 38.460 -0.347 0.000 1.007 230 Y HN -0.432 7.798 8.280 -0.083 0.000 0.542 231 S N -2.068 113.521 115.700 -0.186 0.000 2.524 231 S HA -0.022 4.344 4.470 -0.297 -0.074 0.216 231 S C -0.195 174.291 174.600 -0.189 0.000 0.987 231 S CA 2.547 60.603 58.200 -0.241 0.000 0.909 231 S CB 0.036 63.089 63.200 -0.245 0.000 0.781 231 S HN -0.250 7.746 8.310 -0.155 0.221 0.521 232 K N -2.931 117.332 120.400 -0.229 0.000 2.477 232 K HA 0.141 4.305 4.320 -0.260 0.000 0.208 232 K C -1.073 175.194 176.600 -0.556 0.000 1.117 232 K CA -0.552 55.526 56.287 -0.348 0.000 1.039 232 K CB 2.879 35.157 32.500 -0.370 0.000 0.937 232 K HN -0.676 7.294 8.250 -0.211 0.153 0.570 233 H N -0.099 118.807 119.070 -0.273 0.000 3.021 233 H HA 0.181 4.582 4.556 -0.258 0.000 0.293 233 H C -0.393 174.712 175.328 -0.372 0.000 1.244 233 H CA -1.055 54.784 56.048 -0.348 0.000 1.596 233 H CB 1.547 30.969 29.762 -0.566 0.000 1.720 233 H HN -0.441 7.689 8.280 -0.249 0.000 0.537 234 A N 4.943 127.653 122.820 -0.183 0.000 1.958 234 A HA -0.252 3.858 4.320 -0.351 0.000 0.221 234 A C 0.038 177.404 177.584 -0.363 0.000 1.178 234 A CA 1.765 53.627 52.037 -0.291 0.000 0.642 234 A CB 0.085 18.944 19.000 -0.235 0.000 0.816 234 A HN 0.458 8.532 8.150 -0.127 0.000 0.453 235 D N -5.512 114.731 120.400 -0.263 0.000 2.772 235 D HA -0.272 4.259 4.640 -0.182 0.000 0.233 235 D C -0.511 175.672 176.300 -0.196 0.000 1.143 235 D CA 0.506 54.369 54.000 -0.229 0.000 0.700 235 D CB -0.610 40.044 40.800 -0.244 0.000 1.076 235 D HN 0.226 8.459 8.370 -0.200 0.017 0.430 236 G N -5.068 103.630 108.800 -0.170 0.000 2.132 236 G HA2 -0.297 3.607 3.960 -0.093 0.000 0.234 236 G HA3 -0.297 3.614 3.960 -0.082 0.000 0.234 236 G C -0.977 173.846 174.900 -0.128 0.000 0.989 236 G CA -0.029 45.002 45.100 -0.115 0.000 0.676 236 G HN -0.139 8.038 8.290 -0.172 0.010 0.522 237 L N -1.980 119.108 121.223 -0.226 0.000 2.682 237 L HA 0.186 4.395 4.340 -0.219 0.000 0.209 237 L C 1.160 177.961 176.870 -0.115 0.000 1.195 237 L CA -0.317 54.362 54.840 -0.268 0.000 0.869 237 L CB 1.055 42.811 42.059 -0.505 0.000 1.599 237 L HN -0.597 7.308 8.230 -0.265 0.165 0.518 238 C N -2.809 116.453 119.300 -0.064 0.000 2.485 238 C HA -0.116 4.384 4.460 0.067 0.000 0.277 238 C C -1.150 173.890 174.990 0.084 0.000 1.376 238 C CA -0.124 58.932 59.018 0.064 0.000 1.759 238 C CB 1.029 28.869 27.740 0.167 0.000 1.970 238 C HN 0.031 8.157 8.230 -0.173 0.000 0.509 239 H N -1.312 117.704 119.070 -0.090 0.000 3.057 239 H HA 0.024 4.540 4.556 -0.066 0.000 0.295 239 H C -2.072 173.186 175.328 -0.117 0.000 1.131 239 H CA -0.334 55.671 56.048 -0.072 0.000 1.560 239 H CB 2.420 32.172 29.762 -0.016 0.000 2.108 239 H HN -0.548 7.699 8.280 -0.055 0.000 0.487 240 R N 4.023 124.518 120.500 -0.008 0.000 2.583 240 R HA -0.230 4.030 4.340 -0.134 0.000 0.274 240 R C 0.076 176.402 176.300 0.044 0.000 0.998 240 R CA 0.841 56.923 56.100 -0.029 0.000 1.081 240 R CB 0.429 30.697 30.300 -0.054 0.000 0.940 240 R HN 0.132 8.247 8.270 -0.258 0.000 0.413 241 L N 4.838 125.986 121.223 -0.126 0.000 2.525 241 L HA -0.266 4.030 4.340 -0.072 0.000 0.278 241 L C 0.203 177.091 176.870 0.030 0.000 1.218 241 L CA 1.365 56.106 54.840 -0.165 0.000 0.878 241 L CB -0.399 41.266 42.059 -0.657 0.000 1.127 241 L HN -0.212 7.894 8.230 -0.207 0.000 0.492 242 T N -0.306 114.343 114.554 0.159 0.000 3.057 242 T HA 0.255 4.663 4.350 0.096 0.000 0.254 242 T C -0.092 174.710 174.700 0.169 0.000 0.965 242 T CA -0.192 61.984 62.100 0.127 0.000 0.978 242 T CB 2.070 70.977 68.868 0.065 0.000 1.169 242 T HN 0.118 8.502 8.240 0.240 0.000 0.489 243 T N 3.561 118.242 114.554 0.212 0.000 2.883 243 T HA 0.288 4.691 4.350 0.088 0.000 0.296 243 T C -2.064 172.553 174.700 -0.138 0.000 1.117 243 T CA -0.912 61.235 62.100 0.077 0.000 1.006 243 T CB 3.194 72.058 68.868 -0.007 0.000 1.191 243 T HN -0.695 7.705 8.240 0.266 0.000 0.508 244 V N -0.189 119.529 119.914 -0.327 0.000 3.096 244 V HA 0.375 3.688 4.120 -1.557 -0.127 0.319 244 V C 0.003 175.818 176.094 -0.464 0.000 1.103 244 V CA -2.172 59.675 62.300 -0.755 0.000 1.016 244 V CB 2.535 34.065 31.823 -0.488 0.000 1.090 244 V HN 0.246 8.338 8.190 -0.164 0.000 0.449 245 C N 3.160 122.149 119.300 -0.519 0.000 2.593 245 C HA 0.102 4.352 4.460 -0.350 0.000 0.409 245 C C -1.556 173.209 174.990 -0.376 0.000 1.304 245 C CA -0.619 58.124 59.018 -0.458 0.000 2.007 245 C CB -0.101 27.250 27.740 -0.648 0.000 2.614 245 C HN -0.024 7.826 8.230 -0.634 0.000 0.585 246 P HA 0.000 4.417 4.420 -0.005 0.000 0.216 246 P CA 0.000 63.078 63.100 -0.037 0.000 0.800 246 P CB 0.000 31.684 31.700 -0.027 0.000 0.726