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 1nzp_1_A DATA FIRST_RESID 242 DATA SEQUENCE AQPSSQKATN HNLHITEKLE VLAKAYSVQG DKWRALGYAK AINALKSFHK DATA SEQUENCE PVTSYQEACS IPGIGKRMAE KIIEILESGH LRKLDH 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 242 A HA 0.000 4.311 4.320 -0.016 0.000 0.244 242 A C 0.000 177.577 177.584 -0.012 0.000 1.274 242 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 242 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 243 Q N 2.066 121.860 119.800 -0.011 0.000 2.107 243 Q HA 0.130 4.465 4.340 -0.008 0.000 0.195 243 Q C -0.314 175.680 176.000 -0.010 0.000 0.964 243 Q CA 2.619 58.417 55.803 -0.009 0.000 0.833 243 Q CB -0.479 28.256 28.738 -0.006 0.000 0.910 243 Q HN 0.597 8.861 8.270 -0.010 0.000 0.465 244 P HA 0.031 4.445 4.420 -0.010 0.000 0.273 244 P C -1.018 176.270 177.300 -0.019 0.000 1.324 244 P CA -0.455 62.638 63.100 -0.013 0.000 0.728 244 P CB 0.355 32.047 31.700 -0.012 0.000 1.614 245 S N -0.712 114.973 115.700 -0.026 0.000 3.454 245 S HA -0.137 4.304 4.470 -0.048 0.000 0.508 245 S C -0.956 173.625 174.600 -0.031 0.000 0.738 245 S CA 0.585 58.762 58.200 -0.038 0.000 1.383 245 S CB -0.020 63.156 63.200 -0.041 0.000 0.945 245 S HN -0.059 8.236 8.310 -0.024 0.000 0.768 246 S N 3.877 119.559 115.700 -0.029 0.000 2.482 246 S HA 0.219 4.679 4.470 -0.017 0.000 0.303 246 S C 0.246 174.835 174.600 -0.019 0.000 1.091 246 S CA -0.355 57.834 58.200 -0.019 0.000 1.057 246 S CB 1.161 64.355 63.200 -0.009 0.000 1.031 246 S HN -0.102 8.188 8.310 -0.033 0.000 0.485 247 Q N 3.565 123.359 119.800 -0.011 0.000 3.254 247 Q HA 0.000 4.337 4.340 -0.006 0.000 0.315 247 Q C -0.446 175.562 176.000 0.013 0.000 1.405 247 Q CA 0.392 56.194 55.803 -0.001 0.000 0.966 247 Q CB -1.352 27.388 28.738 0.003 0.000 1.706 247 Q HN 0.461 8.725 8.270 -0.009 0.000 0.525 248 K N -0.320 120.089 120.400 0.015 0.000 2.082 248 K HA 0.220 4.555 4.320 0.025 0.000 0.242 248 K C -1.138 175.487 176.600 0.042 0.000 1.070 248 K CA -1.476 54.826 56.287 0.024 0.000 0.892 248 K CB 1.543 34.053 32.500 0.017 0.000 1.417 248 K HN -0.436 7.744 8.250 0.008 0.074 0.541 249 A N 1.621 124.468 122.820 0.046 0.000 2.489 249 A HA 0.044 4.426 4.320 0.103 0.000 0.289 249 A C -0.609 177.023 177.584 0.079 0.000 1.216 249 A CA 1.253 53.334 52.037 0.074 0.000 0.883 249 A CB -1.128 17.904 19.000 0.052 0.000 1.110 249 A HN 0.222 8.392 8.150 0.034 0.000 0.523 250 T N 2.050 116.667 114.554 0.104 0.000 2.700 250 T HA -0.014 4.392 4.350 0.094 0.000 0.307 250 T C -0.858 173.885 174.700 0.073 0.000 1.580 250 T CA -0.900 61.249 62.100 0.082 0.000 0.992 250 T CB 1.148 70.035 68.868 0.033 0.000 1.577 250 T HN -0.093 8.220 8.240 0.121 0.000 0.496 251 N N 0.213 118.942 118.700 0.049 0.000 2.231 251 N HA -0.093 4.632 4.740 -0.025 0.000 0.223 251 N C -0.258 175.255 175.510 0.005 0.000 1.329 251 N CA 0.681 53.738 53.050 0.011 0.000 0.889 251 N CB 0.514 39.014 38.487 0.021 0.000 1.125 251 N HN 0.067 8.477 8.380 0.051 0.000 0.447 252 H N -0.548 118.454 119.070 -0.113 0.000 3.400 252 H HA 0.191 4.703 4.556 -0.073 0.000 0.251 252 H C -0.102 175.195 175.328 -0.053 0.000 1.040 252 H CA 0.652 56.643 56.048 -0.096 0.000 1.175 252 H CB 2.156 31.831 29.762 -0.145 0.000 1.487 252 H HN 0.484 8.773 8.280 0.016 0.000 0.505 253 N N -0.623 118.112 118.700 0.058 0.000 2.429 253 N HA -0.132 4.657 4.740 0.082 0.000 0.220 253 N C -0.443 175.111 175.510 0.073 0.000 1.024 253 N CA 0.712 53.805 53.050 0.072 0.000 1.105 253 N CB 0.759 39.294 38.487 0.080 0.000 1.376 253 N HN -0.244 8.160 8.380 0.040 0.000 0.565 254 L N -6.108 115.155 121.223 0.067 0.000 4.914 254 L HA -0.375 3.996 4.340 0.052 0.000 0.443 254 L C 1.054 177.984 176.870 0.099 0.000 1.095 254 L CA 1.676 56.554 54.840 0.063 0.000 0.975 254 L CB -1.794 40.289 42.059 0.041 0.000 1.914 254 L HN 0.049 8.315 8.230 0.060 0.000 0.837 255 H N 0.416 119.493 119.070 0.012 0.000 2.337 255 H HA 0.062 4.624 4.556 0.011 0.000 0.311 255 H C 1.567 176.906 175.328 0.020 0.000 1.054 255 H CA 3.243 59.299 56.048 0.013 0.000 1.385 255 H CB 0.174 29.943 29.762 0.012 0.000 1.437 255 H HN -0.136 8.118 8.280 0.182 0.135 0.553 256 I N -1.777 118.728 120.570 -0.108 0.000 2.493 256 I HA -0.279 3.705 4.170 -0.309 0.000 0.254 256 I C 1.937 177.991 176.117 -0.106 0.000 1.160 256 I CA 2.806 64.010 61.300 -0.160 0.000 1.445 256 I CB -1.312 36.670 38.000 -0.030 0.000 1.086 256 I HN 0.238 8.492 8.210 0.074 0.000 0.433 257 T N -1.431 113.099 114.554 -0.040 0.000 2.732 257 T HA -0.353 3.978 4.350 -0.031 0.000 0.261 257 T C 1.659 176.342 174.700 -0.030 0.000 1.040 257 T CA 3.373 65.460 62.100 -0.021 0.000 1.145 257 T CB -0.667 68.213 68.868 0.020 0.000 0.866 257 T HN -0.133 8.079 8.240 -0.006 0.025 0.427 258 E N 1.236 121.422 120.200 -0.024 0.000 2.153 258 E HA -0.324 4.027 4.350 0.001 0.000 0.194 258 E C 2.209 178.789 176.600 -0.033 0.000 0.988 258 E CA 2.688 59.080 56.400 -0.013 0.000 0.811 258 E CB -0.827 28.880 29.700 0.011 0.000 0.746 258 E HN -0.535 7.817 8.360 -0.014 0.000 0.466 259 K N -0.153 120.191 120.400 -0.093 0.000 2.076 259 K HA -0.175 4.114 4.320 -0.052 0.000 0.204 259 K C 1.827 178.405 176.600 -0.036 0.000 1.051 259 K CA 2.000 58.232 56.287 -0.092 0.000 0.949 259 K CB -0.363 32.009 32.500 -0.214 0.000 0.726 259 K HN -0.510 7.634 8.250 -0.142 0.020 0.443 260 L N -1.179 120.005 121.223 -0.066 0.000 2.263 260 L HA -0.383 3.908 4.340 -0.083 0.000 0.216 260 L C 2.343 179.230 176.870 0.029 0.000 1.111 260 L CA 3.055 57.847 54.840 -0.079 0.000 0.773 260 L CB -0.164 41.794 42.059 -0.168 0.000 0.906 260 L HN 0.010 8.074 8.230 -0.096 0.109 0.439 261 E N -1.425 118.793 120.200 0.030 0.000 2.122 261 E HA -0.253 4.149 4.350 0.087 0.000 0.190 261 E C 2.036 178.679 176.600 0.072 0.000 0.977 261 E CA 3.073 59.510 56.400 0.061 0.000 0.820 261 E CB -0.199 29.520 29.700 0.032 0.000 0.770 261 E HN -0.621 7.580 8.360 -0.001 0.158 0.462 262 V N 0.268 120.209 119.914 0.045 0.000 2.287 262 V HA -0.319 3.811 4.120 0.017 0.000 0.248 262 V C 1.611 177.719 176.094 0.024 0.000 1.053 262 V CA 3.301 65.616 62.300 0.026 0.000 1.027 262 V CB -0.811 31.018 31.823 0.010 0.000 0.646 262 V HN -0.884 7.221 8.190 0.027 0.102 0.447 263 L N -0.724 120.544 121.223 0.076 0.000 2.093 263 L HA -0.260 4.009 4.340 -0.120 0.000 0.208 263 L C 1.635 178.534 176.870 0.048 0.000 1.085 263 L CA 3.042 57.904 54.840 0.036 0.000 0.755 263 L CB -0.967 41.249 42.059 0.263 0.000 0.904 263 L HN -0.278 8.017 8.230 0.108 0.000 0.435 264 A N -1.259 121.745 122.820 0.307 0.000 1.940 264 A HA -0.379 4.267 4.320 0.545 0.000 0.219 264 A C 1.893 179.582 177.584 0.175 0.000 1.176 264 A CA 3.297 55.551 52.037 0.363 0.000 0.631 264 A CB -1.070 18.127 19.000 0.328 0.000 0.814 264 A HN -0.536 7.720 8.150 0.311 0.081 0.446 265 K N -1.485 118.964 120.400 0.082 0.000 2.148 265 K HA -0.250 4.104 4.320 0.057 0.000 0.204 265 K C 1.798 178.389 176.600 -0.015 0.000 1.050 265 K CA 2.719 59.027 56.287 0.036 0.000 0.942 265 K CB -0.053 32.457 32.500 0.018 0.000 0.724 265 K HN -0.110 8.085 8.250 0.080 0.103 0.446 266 A N -0.672 122.084 122.820 -0.106 0.000 1.877 266 A HA -0.241 4.000 4.320 -0.131 0.000 0.216 266 A C 2.423 179.896 177.584 -0.185 0.000 1.186 266 A CA 3.003 54.917 52.037 -0.206 0.000 0.620 266 A CB -0.998 17.783 19.000 -0.364 0.000 0.822 266 A HN -0.587 7.371 8.150 -0.109 0.127 0.443 267 Y N -2.700 117.580 120.300 -0.033 0.000 2.163 267 Y HA -0.314 4.209 4.550 -0.046 0.000 0.288 267 Y C 2.647 178.540 175.900 -0.012 0.000 1.136 267 Y CA 2.287 60.361 58.100 -0.044 0.000 1.147 267 Y CB -0.740 37.666 38.460 -0.091 0.000 0.987 267 Y HN -0.394 7.721 8.280 -0.275 0.000 0.509 268 S N -0.844 114.949 115.700 0.154 0.000 2.402 268 S HA -0.383 4.150 4.470 0.105 0.000 0.233 268 S C 1.984 176.621 174.600 0.061 0.000 1.030 268 S CA 3.472 61.730 58.200 0.098 0.000 1.003 268 S CB -0.320 62.927 63.200 0.079 0.000 0.813 268 S HN -0.480 7.927 8.310 0.162 0.000 0.477 269 V N 1.390 121.326 119.914 0.038 0.000 2.407 269 V HA -0.313 3.818 4.120 0.019 0.000 0.245 269 V C 1.869 177.977 176.094 0.022 0.000 1.041 269 V CA 2.960 65.271 62.300 0.018 0.000 1.040 269 V CB 0.038 31.857 31.823 -0.007 0.000 0.671 269 V HN -0.531 7.562 8.190 0.029 0.115 0.455 270 Q N -2.363 117.455 119.800 0.032 0.000 2.437 270 Q HA -0.095 4.258 4.340 0.021 0.000 0.210 270 Q C 1.036 177.066 176.000 0.049 0.000 0.972 270 Q CA 0.875 56.700 55.803 0.038 0.000 0.903 270 Q CB 0.681 29.453 28.738 0.056 0.000 0.967 270 Q HN -0.437 7.769 8.270 0.033 0.083 0.486 271 G N -1.201 107.635 108.800 0.059 0.000 2.207 271 G HA2 -0.285 3.707 3.960 0.053 0.000 0.216 271 G HA3 -0.285 3.700 3.960 0.041 0.000 0.216 271 G C -1.887 173.053 174.900 0.067 0.000 1.053 271 G CA -0.100 45.033 45.100 0.055 0.000 0.764 271 G HN -0.456 7.700 8.290 0.066 0.174 0.495 272 D N 1.936 122.393 120.400 0.094 0.000 2.499 272 D HA 0.295 4.977 4.640 0.069 0.000 0.225 272 D C 0.456 176.816 176.300 0.100 0.000 1.124 272 D CA -1.388 52.665 54.000 0.088 0.000 0.938 272 D CB 0.108 40.958 40.800 0.083 0.000 1.014 272 D HN -0.207 8.131 8.370 0.113 0.099 0.517 273 K N 2.686 123.162 120.400 0.127 0.000 2.097 273 K HA -0.198 4.181 4.320 0.099 0.000 0.205 273 K C 1.722 178.425 176.600 0.171 0.000 1.050 273 K CA 2.794 59.166 56.287 0.141 0.000 0.938 273 K CB -0.482 32.115 32.500 0.161 0.000 0.718 273 K HN -0.256 8.066 8.250 0.120 0.000 0.442 274 W N -0.612 120.662 121.300 -0.043 0.000 2.408 274 W HA -0.182 4.456 4.660 -0.036 0.000 0.311 274 W C 1.997 178.460 176.519 -0.094 0.000 1.190 274 W CA 3.133 60.445 57.345 -0.056 0.000 1.321 274 W CB -0.434 28.991 29.460 -0.059 0.000 1.143 274 W HN -0.318 8.099 8.180 0.396 0.000 0.501 275 R N -2.397 118.146 120.500 0.072 0.000 2.080 275 R HA -0.479 3.757 4.340 -0.173 0.000 0.236 275 R C 2.187 178.377 176.300 -0.184 0.000 1.137 275 R CA 3.309 59.279 56.100 -0.216 0.000 0.943 275 R CB -0.483 29.460 30.300 -0.595 0.000 0.846 275 R HN -0.523 7.963 8.270 0.113 -0.148 0.431 276 A N -1.964 120.819 122.820 -0.061 0.000 2.070 276 A HA -0.271 4.129 4.320 0.133 0.000 0.220 276 A C 1.726 179.355 177.584 0.075 0.000 1.159 276 A CA 2.809 54.889 52.037 0.073 0.000 0.656 276 A CB -0.610 18.460 19.000 0.117 0.000 0.800 276 A HN -0.113 8.020 8.150 -0.029 0.000 0.453 277 L N -1.859 119.374 121.223 0.017 0.000 2.044 277 L HA -0.095 4.239 4.340 -0.010 0.000 0.205 277 L C 2.020 178.879 176.870 -0.019 0.000 1.075 277 L CA 2.733 57.556 54.840 -0.028 0.000 0.747 277 L CB -0.442 41.541 42.059 -0.127 0.000 0.903 277 L HN -0.936 7.133 8.230 0.006 0.165 0.435 278 G N -2.166 106.629 108.800 -0.010 0.000 2.421 278 G HA2 -0.286 3.658 3.960 -0.027 0.000 0.217 278 G HA3 -0.286 3.689 3.960 0.025 0.000 0.217 278 G C 1.042 176.015 174.900 0.121 0.000 1.143 278 G CA 1.934 47.048 45.100 0.023 0.000 0.784 278 G HN -0.367 7.908 8.290 -0.024 0.000 0.541 279 Y N 2.603 122.884 120.300 -0.032 0.000 2.109 279 Y HA -0.330 4.226 4.550 0.008 0.000 0.285 279 Y C 1.685 177.594 175.900 0.016 0.000 1.131 279 Y CA 2.528 60.634 58.100 0.010 0.000 1.121 279 Y CB -0.152 38.348 38.460 0.066 0.000 0.987 279 Y HN -0.219 8.204 8.280 0.239 0.000 0.495 280 A N -2.758 120.163 122.820 0.168 0.000 1.940 280 A HA -0.416 3.948 4.320 0.074 0.000 0.219 280 A C 1.742 179.339 177.584 0.023 0.000 1.176 280 A CA 3.158 55.243 52.037 0.080 0.000 0.631 280 A CB -0.961 18.084 19.000 0.076 0.000 0.814 280 A HN -0.069 8.206 8.150 0.209 0.000 0.446 281 K N -1.127 119.280 120.400 0.012 0.000 2.057 281 K HA -0.315 3.994 4.320 -0.019 0.000 0.207 281 K C 1.897 178.476 176.600 -0.035 0.000 1.049 281 K CA 2.312 58.587 56.287 -0.018 0.000 0.931 281 K CB -0.482 31.998 32.500 -0.033 0.000 0.714 281 K HN -0.482 7.770 8.250 0.031 0.017 0.440 282 A N -1.522 121.269 122.820 -0.048 0.000 1.933 282 A HA -0.194 4.079 4.320 -0.079 0.000 0.218 282 A C 2.272 179.810 177.584 -0.076 0.000 1.175 282 A CA 2.852 54.840 52.037 -0.082 0.000 0.628 282 A CB -0.682 18.240 19.000 -0.130 0.000 0.814 282 A HN -0.688 7.345 8.150 -0.032 0.098 0.444 283 I N -2.284 118.248 120.570 -0.063 0.000 2.361 283 I HA -0.603 3.540 4.170 -0.045 0.000 0.251 283 I C 1.690 177.800 176.117 -0.012 0.000 1.133 283 I CA 3.846 65.124 61.300 -0.037 0.000 1.413 283 I CB -0.585 37.403 38.000 -0.020 0.000 1.073 283 I HN -0.377 7.700 8.210 -0.059 0.098 0.424 284 N N 0.167 118.859 118.700 -0.014 0.000 2.223 284 N HA -0.287 4.456 4.740 0.005 0.000 0.185 284 N C 0.876 176.382 175.510 -0.008 0.000 1.016 284 N CA 3.373 56.420 53.050 -0.006 0.000 0.863 284 N CB 0.030 38.511 38.487 -0.010 0.000 0.983 284 N HN -0.198 8.050 8.380 -0.019 0.121 0.429 285 A N -1.705 121.097 122.820 -0.030 0.000 1.898 285 A HA -0.177 4.120 4.320 -0.040 0.000 0.216 285 A C 2.583 180.156 177.584 -0.019 0.000 1.181 285 A CA 2.502 54.509 52.037 -0.049 0.000 0.620 285 A CB -0.041 18.899 19.000 -0.099 0.000 0.819 285 A HN -0.882 7.118 8.150 -0.040 0.125 0.442 286 L N -4.146 117.080 121.223 0.004 0.000 2.376 286 L HA -0.226 4.218 4.340 0.173 0.000 0.219 286 L C 1.890 178.839 176.870 0.131 0.000 1.133 286 L CA 1.813 56.714 54.840 0.103 0.000 0.816 286 L CB -0.637 41.471 42.059 0.082 0.000 0.933 286 L HN -0.462 7.678 8.230 -0.019 0.079 0.449 287 K N -2.017 118.427 120.400 0.073 0.000 2.360 287 K HA -0.203 4.158 4.320 0.068 0.000 0.201 287 K C 0.722 177.374 176.600 0.086 0.000 1.046 287 K CA 2.297 58.625 56.287 0.067 0.000 0.945 287 K CB 0.047 32.570 32.500 0.039 0.000 0.750 287 K HN -0.243 7.870 8.250 0.043 0.163 0.464 288 S N -2.757 113.009 115.700 0.110 0.000 2.540 288 S HA 0.012 4.541 4.470 0.098 0.000 0.222 288 S C -0.703 174.031 174.600 0.223 0.000 1.008 288 S CA -0.842 57.431 58.200 0.122 0.000 0.939 288 S CB 0.912 64.160 63.200 0.079 0.000 0.865 288 S HN -0.679 7.528 8.310 0.106 0.167 0.499 289 F N 3.381 123.355 119.950 0.040 0.000 2.506 289 F HA -0.075 4.484 4.527 0.054 0.000 0.371 289 F C -0.634 175.225 175.800 0.098 0.000 1.078 289 F CA 0.444 58.475 58.000 0.052 0.000 1.195 289 F CB 0.355 39.368 39.000 0.023 0.000 1.099 289 F HN -0.954 7.381 8.300 0.302 0.147 0.548 290 H N 6.735 125.727 119.070 -0.131 0.000 2.361 290 H HA -0.066 4.423 4.556 -0.110 0.000 0.308 290 H C -0.284 174.800 175.328 -0.408 0.000 1.053 290 H CA 1.097 57.027 56.048 -0.197 0.000 1.377 290 H CB 1.319 31.024 29.762 -0.094 0.000 1.434 290 H HN 0.061 8.440 8.280 0.165 0.000 0.548 291 K N 0.553 120.515 120.400 -0.729 0.000 2.295 291 K HA 0.072 4.008 4.320 -0.639 0.000 0.270 291 K C -1.582 174.450 176.600 -0.946 0.000 1.011 291 K CA -1.454 54.380 56.287 -0.755 0.000 0.953 291 K CB 0.235 32.451 32.500 -0.474 0.000 0.956 291 K HN 0.079 7.995 8.250 -0.557 0.000 0.477 292 P HA -0.023 4.268 4.420 -0.215 0.000 0.288 292 P C -1.501 175.735 177.300 -0.107 0.000 1.291 292 P CA -0.350 62.592 63.100 -0.264 0.000 0.766 292 P CB 0.598 32.201 31.700 -0.161 0.000 1.242 293 V N -2.177 117.771 119.914 0.056 0.000 2.815 293 V HA 0.200 4.459 4.120 0.231 0.000 0.314 293 V C -0.339 175.808 176.094 0.089 0.000 1.064 293 V CA -0.559 61.833 62.300 0.154 0.000 0.952 293 V CB 1.715 33.652 31.823 0.190 0.000 1.020 293 V HN 0.036 8.251 8.190 0.043 0.000 0.439 294 T N 3.977 118.586 114.554 0.093 0.000 3.254 294 T HA 0.092 4.478 4.350 0.061 0.000 0.267 294 T C -1.060 173.694 174.700 0.090 0.000 0.946 294 T CA 0.282 62.424 62.100 0.071 0.000 0.991 294 T CB 0.394 69.291 68.868 0.048 0.000 1.205 294 T HN 0.397 8.706 8.240 0.115 0.000 0.494 295 S N 0.877 116.640 115.700 0.105 0.000 2.661 295 S HA 0.324 4.908 4.470 0.189 0.000 0.285 295 S C -0.464 174.241 174.600 0.175 0.000 1.138 295 S CA -1.413 56.885 58.200 0.164 0.000 0.855 295 S CB 2.519 65.811 63.200 0.152 0.000 1.136 295 S HN -0.852 7.514 8.310 0.093 0.000 0.484 296 Y N 0.312 120.616 120.300 0.007 0.000 2.242 296 Y HA -0.112 4.435 4.550 -0.006 0.000 0.291 296 Y C 1.720 177.612 175.900 -0.013 0.000 1.137 296 Y CA 2.234 60.331 58.100 -0.005 0.000 1.181 296 Y CB -0.901 37.556 38.460 -0.006 0.000 0.989 296 Y HN 0.419 9.160 8.280 0.769 0.000 0.527 297 Q N 0.104 119.400 119.800 -0.839 0.000 2.079 297 Q HA -0.264 3.667 4.340 -0.681 0.000 0.200 297 Q C 1.935 177.767 176.000 -0.280 0.000 0.974 297 Q CA 3.710 59.111 55.803 -0.669 0.000 0.840 297 Q CB -0.780 27.567 28.738 -0.653 0.000 0.898 297 Q HN 0.485 8.179 8.270 -0.961 0.000 0.430 298 E N -3.331 116.773 120.200 -0.160 0.000 2.204 298 E HA -0.236 4.072 4.350 -0.070 0.000 0.194 298 E C 0.927 177.473 176.600 -0.090 0.000 0.989 298 E CA 2.255 58.616 56.400 -0.065 0.000 0.824 298 E CB -0.673 29.042 29.700 0.025 0.000 0.756 298 E HN 0.244 8.518 8.360 -0.144 0.000 0.477 299 A N -1.965 120.797 122.820 -0.096 0.000 1.935 299 A HA -0.165 4.013 4.320 -0.237 0.000 0.214 299 A C 1.576 179.046 177.584 -0.191 0.000 1.178 299 A CA 2.497 54.446 52.037 -0.147 0.000 0.640 299 A CB 0.277 19.247 19.000 -0.050 0.000 0.825 299 A HN -0.486 7.479 8.150 -0.077 0.139 0.447 300 C N -2.871 116.335 119.300 -0.155 0.000 2.456 300 C HA -0.236 4.151 4.460 -0.121 0.000 0.279 300 C C 1.286 176.186 174.990 -0.150 0.000 1.427 300 C CA 1.587 60.521 59.018 -0.140 0.000 1.778 300 C CB -0.421 27.239 27.740 -0.133 0.000 1.842 300 C HN -0.160 7.889 8.230 -0.159 0.086 0.531 301 S N 0.115 115.715 115.700 -0.166 0.000 2.474 301 S HA -0.184 4.216 4.470 -0.116 0.000 0.235 301 S C -0.206 174.295 174.600 -0.164 0.000 0.997 301 S CA 1.638 59.753 58.200 -0.142 0.000 0.949 301 S CB 0.205 63.335 63.200 -0.117 0.000 0.766 301 S HN -0.676 7.380 8.310 -0.176 0.149 0.517 302 I N 2.304 122.729 120.570 -0.241 0.000 2.371 302 I HA 0.232 4.268 4.170 -0.224 0.000 0.290 302 I C -2.292 173.724 176.117 -0.167 0.000 1.028 302 I CA -2.601 58.541 61.300 -0.262 0.000 1.345 302 I CB -0.419 37.309 38.000 -0.452 0.000 1.407 302 I HN -0.742 7.139 8.210 -0.266 0.169 0.501 303 P HA 0.056 4.429 4.420 -0.079 0.000 0.265 303 P C -0.124 177.126 177.300 -0.083 0.000 1.193 303 P CA 0.717 63.766 63.100 -0.085 0.000 0.765 303 P CB 0.302 31.965 31.700 -0.062 0.000 0.823 304 G N 0.536 109.293 108.800 -0.072 0.000 2.201 304 G HA2 -0.259 3.666 3.960 -0.059 0.000 0.212 304 G HA3 -0.259 3.663 3.960 -0.065 0.000 0.212 304 G C -0.822 174.036 174.900 -0.070 0.000 0.994 304 G CA -0.392 44.668 45.100 -0.066 0.000 0.644 304 G HN 0.341 8.590 8.290 -0.068 0.000 0.508 305 I N -1.706 118.816 120.570 -0.080 0.000 3.540 305 I HA 0.301 4.433 4.170 -0.063 0.000 0.288 305 I C -1.225 174.857 176.117 -0.058 0.000 1.169 305 I CA -1.482 59.773 61.300 -0.074 0.000 1.038 305 I CB 2.159 40.100 38.000 -0.098 0.000 1.338 305 I HN -0.838 7.254 8.210 -0.088 0.066 0.507 306 G N -1.713 107.061 108.800 -0.043 0.000 2.731 306 G HA2 0.271 4.209 3.960 -0.036 0.000 0.309 306 G HA3 0.271 4.222 3.960 -0.015 0.000 0.309 306 G C -0.776 174.120 174.900 -0.007 0.000 1.273 306 G CA -0.271 44.813 45.100 -0.026 0.000 0.798 306 G HN -0.130 8.135 8.290 -0.042 0.000 0.509 307 K N 0.895 121.305 120.400 0.016 0.000 2.021 307 K HA -0.234 4.122 4.320 0.060 0.000 0.205 307 K C 1.980 178.626 176.600 0.076 0.000 1.047 307 K CA 3.127 59.447 56.287 0.055 0.000 0.943 307 K CB -0.014 32.521 32.500 0.059 0.000 0.725 307 K HN 0.129 8.386 8.250 0.011 0.000 0.439 308 R N -0.907 119.627 120.500 0.057 0.000 2.091 308 R HA -0.278 4.099 4.340 0.061 0.000 0.238 308 R C 2.952 179.291 176.300 0.064 0.000 1.136 308 R CA 3.677 59.813 56.100 0.060 0.000 0.959 308 R CB -0.444 29.890 30.300 0.057 0.000 0.856 308 R HN 0.116 8.413 8.270 0.045 0.000 0.437 309 M N -2.577 117.051 119.600 0.048 0.000 2.200 309 M HA -0.231 4.276 4.480 0.046 0.000 0.265 309 M C 1.269 177.580 176.300 0.019 0.000 1.066 309 M CA 2.547 57.863 55.300 0.026 0.000 1.127 309 M CB -0.480 32.113 32.600 -0.011 0.000 1.379 309 M HN -0.172 8.131 8.290 0.037 0.010 0.420 310 A N -0.289 122.556 122.820 0.041 0.000 1.859 310 A HA -0.399 3.940 4.320 0.031 0.000 0.217 310 A C 1.880 179.541 177.584 0.128 0.000 1.198 310 A CA 3.483 55.566 52.037 0.077 0.000 0.629 310 A CB -0.921 18.140 19.000 0.102 0.000 0.830 310 A HN -0.408 7.680 8.150 0.039 0.086 0.446 311 E N -3.094 117.189 120.200 0.138 0.000 2.204 311 E HA -0.387 3.998 4.350 0.058 0.000 0.195 311 E C 2.244 178.863 176.600 0.031 0.000 0.990 311 E CA 2.431 58.867 56.400 0.061 0.000 0.821 311 E CB -0.540 29.160 29.700 0.001 0.000 0.750 311 E HN -0.250 8.197 8.360 0.146 0.000 0.477 312 K N 0.593 121.019 120.400 0.044 0.000 2.057 312 K HA -0.201 4.149 4.320 0.050 0.000 0.207 312 K C 2.303 178.915 176.600 0.019 0.000 1.049 312 K CA 2.470 58.784 56.287 0.045 0.000 0.931 312 K CB -0.515 32.029 32.500 0.072 0.000 0.714 312 K HN -0.793 7.351 8.250 0.054 0.139 0.440 313 I N -1.147 119.426 120.570 0.006 0.000 2.179 313 I HA -0.519 3.634 4.170 -0.028 0.000 0.242 313 I C 1.645 177.777 176.117 0.024 0.000 1.088 313 I CA 3.996 65.296 61.300 -0.001 0.000 1.357 313 I CB -0.174 37.828 38.000 0.003 0.000 1.051 313 I HN -0.250 7.880 8.210 0.012 0.087 0.409 314 I N -1.484 119.110 120.570 0.040 0.000 2.286 314 I HA -0.499 3.701 4.170 0.050 0.000 0.248 314 I C 2.353 178.476 176.117 0.010 0.000 1.115 314 I CA 1.938 63.259 61.300 0.036 0.000 1.392 314 I CB -1.597 36.422 38.000 0.033 0.000 1.065 314 I HN -0.633 7.609 8.210 0.052 0.000 0.418 315 E N -0.033 120.164 120.200 -0.004 0.000 2.077 315 E HA -0.373 3.948 4.350 -0.048 0.000 0.193 315 E C 2.510 179.111 176.600 0.002 0.000 0.989 315 E CA 3.766 60.153 56.400 -0.023 0.000 0.800 315 E CB -0.184 29.500 29.700 -0.027 0.000 0.746 315 E HN -0.429 7.825 8.360 0.003 0.108 0.452 316 I N -1.703 118.877 120.570 0.018 0.000 2.493 316 I HA -0.336 3.854 4.170 0.034 0.000 0.254 316 I C 2.179 178.327 176.117 0.052 0.000 1.160 316 I CA 3.446 64.762 61.300 0.026 0.000 1.445 316 I CB 0.080 38.078 38.000 -0.002 0.000 1.086 316 I HN -0.651 7.471 8.210 0.016 0.097 0.433 317 L N -5.089 116.166 121.223 0.052 0.000 2.418 317 L HA -0.132 4.276 4.340 0.113 0.000 0.218 317 L C 0.266 177.170 176.870 0.057 0.000 1.125 317 L CA 0.918 55.803 54.840 0.075 0.000 0.835 317 L CB -0.049 42.051 42.059 0.069 0.000 0.953 317 L HN -0.899 7.195 8.230 0.037 0.159 0.454 318 E N -2.706 117.514 120.200 0.034 0.000 2.419 318 E HA 0.018 4.385 4.350 0.027 0.000 0.190 318 E C -0.535 176.085 176.600 0.033 0.000 1.040 318 E CA -0.477 55.937 56.400 0.022 0.000 0.900 318 E CB 0.296 29.991 29.700 -0.009 0.000 1.054 318 E HN -0.591 7.601 8.360 0.025 0.183 0.462 319 S N -4.417 111.314 115.700 0.052 0.000 3.270 319 S HA -0.465 4.051 4.470 0.078 0.000 0.293 319 S C 0.173 174.809 174.600 0.059 0.000 1.278 319 S CA 1.248 59.486 58.200 0.063 0.000 1.038 319 S CB -0.922 62.313 63.200 0.058 0.000 1.218 319 S HN -0.476 7.771 8.310 0.061 0.100 0.659 320 G N 0.229 109.050 108.800 0.035 0.000 2.611 320 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.208 320 G HA3 -0.392 3.610 3.960 0.070 0.000 0.208 320 G C -1.290 173.582 174.900 -0.047 0.000 1.201 320 G CA 0.253 45.367 45.100 0.023 0.000 0.739 320 G HN 0.140 8.372 8.290 0.020 0.069 0.528 321 H N -1.033 118.047 119.070 0.017 0.000 2.587 321 H HA 0.139 4.701 4.556 0.009 0.000 0.133 321 H C -0.560 174.773 175.328 0.008 0.000 1.140 321 H CA 0.638 56.691 56.048 0.009 0.000 1.119 321 H CB 2.075 31.840 29.762 0.005 0.000 0.844 321 H HN -0.251 8.038 8.280 0.125 0.067 0.265 322 L N -2.042 119.283 121.223 0.169 0.000 3.112 322 L HA 0.129 4.514 4.340 0.074 0.000 0.166 322 L C -0.245 176.660 176.870 0.059 0.000 1.170 322 L CA 0.910 55.802 54.840 0.087 0.000 0.854 322 L CB 1.235 43.333 42.059 0.065 0.000 1.424 322 L HN 0.040 8.384 8.230 0.190 0.000 0.542 323 R N -0.167 120.363 120.500 0.049 0.000 2.643 323 R HA 0.249 4.608 4.340 0.032 0.000 0.272 323 R C -0.866 175.457 176.300 0.038 0.000 0.995 323 R CA -1.169 54.952 56.100 0.034 0.000 1.032 323 R CB 0.722 31.034 30.300 0.019 0.000 1.126 323 R HN -0.148 8.151 8.270 0.049 0.000 0.505 324 K N 0.900 121.319 120.400 0.033 0.000 2.144 324 K HA 0.049 4.395 4.320 0.044 0.000 0.270 324 K C 0.049 176.664 176.600 0.024 0.000 1.005 324 K CA -0.352 55.957 56.287 0.036 0.000 0.932 324 K CB 0.765 33.288 32.500 0.038 0.000 1.021 324 K HN 0.012 8.279 8.250 0.028 0.000 0.462 325 L N -0.056 121.180 121.223 0.022 0.000 2.341 325 L HA 0.318 4.662 4.340 0.005 0.000 0.267 325 L C -0.250 176.634 176.870 0.023 0.000 1.009 325 L CA -0.600 54.243 54.840 0.006 0.000 0.819 325 L CB 1.524 43.567 42.059 -0.027 0.000 1.323 325 L HN -0.120 8.129 8.230 0.032 0.000 0.425 326 D N 1.049 121.464 120.400 0.025 0.000 2.485 326 D HA 0.085 4.766 4.640 0.068 0.000 0.221 326 D C -0.583 175.772 176.300 0.091 0.000 1.112 326 D CA -0.259 53.774 54.000 0.055 0.000 0.911 326 D CB 0.091 40.916 40.800 0.042 0.000 1.019 326 D HN 0.010 8.387 8.370 0.012 0.000 0.516 327 H N 0.000 119.078 119.070 0.014 0.000 2.539 327 H HA 0.000 4.561 4.556 0.008 0.000 0.296 327 H CA 0.000 56.053 56.048 0.009 0.000 1.023 327 H CB 0.000 29.766 29.762 0.007 0.000 1.292 327 H HN 0.000 8.389 8.280 0.182 0.000 0.496