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 1s5q_15_B DATA FIRST_RESID 295 DATA SEQUENCE SLQNNQPVEF NHAINYVNKI KNRFQGQPDI YKAFLEILHT YQKEQRNAKE DATA SEQUENCE AGGNYTPALT EQEVYAQVAR LFKNQEDLLS EFGQFLPDA 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 295 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 295 S C 0.000 174.599 174.600 -0.002 0.000 1.055 295 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 295 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 296 L N -0.108 121.111 121.223 -0.007 0.000 3.048 296 L HA 0.272 4.618 4.340 0.010 0.000 0.278 296 L C -1.236 175.633 176.870 -0.002 0.000 1.057 296 L CA 0.837 55.676 54.840 -0.002 0.000 1.073 296 L CB 0.674 42.725 42.059 -0.013 0.000 1.802 296 L HN 0.168 8.390 8.230 -0.013 0.000 0.562 297 Q N 1.280 121.071 119.800 -0.015 0.000 2.313 297 Q HA -0.022 4.312 4.340 -0.009 0.000 0.266 297 Q C -0.276 175.725 176.000 0.002 0.000 0.989 297 Q CA -0.088 55.708 55.803 -0.012 0.000 0.890 297 Q CB 0.593 29.316 28.738 -0.025 0.000 1.200 297 Q HN -0.128 8.129 8.270 -0.022 0.000 0.396 298 N N 3.011 121.718 118.700 0.011 0.000 2.765 298 N HA -0.021 4.725 4.740 0.010 0.000 0.230 298 N C 0.218 175.735 175.510 0.012 0.000 1.022 298 N CA 1.280 54.338 53.050 0.014 0.000 1.106 298 N CB 1.136 39.636 38.487 0.021 0.000 1.527 298 N HN 0.264 8.654 8.380 0.016 0.000 0.507 299 N N -1.817 116.893 118.700 0.016 0.000 2.591 299 N HA 0.003 4.750 4.740 0.011 0.000 0.275 299 N C -1.417 174.105 175.510 0.020 0.000 0.863 299 N CA 0.610 53.669 53.050 0.015 0.000 1.019 299 N CB 1.027 39.521 38.487 0.013 0.000 1.674 299 N HN 0.086 8.479 8.380 0.023 0.000 1.001 300 Q N 1.058 120.875 119.800 0.028 0.000 2.309 300 Q HA 0.587 4.947 4.340 0.034 0.000 0.264 300 Q C -1.632 174.403 176.000 0.058 0.000 1.008 300 Q CA -2.575 53.251 55.803 0.038 0.000 0.853 300 Q CB 0.593 29.351 28.738 0.034 0.000 1.314 300 Q HN 0.060 8.348 8.270 0.029 0.000 0.448 301 P HA 0.220 4.709 4.420 0.115 0.000 0.256 301 P C -0.625 176.773 177.300 0.163 0.000 1.384 301 P CA -0.095 63.074 63.100 0.114 0.000 0.879 301 P CB 0.021 31.778 31.700 0.094 0.000 1.403 302 V N 0.956 120.943 119.914 0.122 0.000 2.594 302 V HA -0.396 3.802 4.120 0.131 0.000 0.253 302 V C 1.992 178.188 176.094 0.170 0.000 1.069 302 V CA 3.846 66.220 62.300 0.123 0.000 1.082 302 V CB -0.493 31.371 31.823 0.068 0.000 0.680 302 V HN -0.010 8.132 8.190 0.091 0.102 0.469 303 E N 0.167 120.474 120.200 0.178 0.000 2.047 303 E HA -0.337 4.148 4.350 0.225 0.000 0.191 303 E C 2.167 178.940 176.600 0.288 0.000 0.987 303 E CA 3.258 59.794 56.400 0.227 0.000 0.799 303 E CB -0.476 29.340 29.700 0.193 0.000 0.752 303 E HN -0.175 8.247 8.360 0.151 0.029 0.449 304 F N -0.071 119.953 119.950 0.124 0.000 2.102 304 F HA -0.282 4.306 4.527 0.103 0.000 0.298 304 F C 1.465 177.339 175.800 0.122 0.000 1.105 304 F CA 2.935 60.999 58.000 0.107 0.000 1.239 304 F CB 0.200 39.244 39.000 0.074 0.000 0.991 304 F HN -0.804 7.719 8.300 0.372 0.000 0.474 305 N N -1.091 117.718 118.700 0.181 0.000 2.104 305 N HA -0.438 4.304 4.740 0.004 0.000 0.190 305 N C 2.008 177.565 175.510 0.077 0.000 1.024 305 N CA 3.492 56.594 53.050 0.087 0.000 0.853 305 N CB -0.041 38.534 38.487 0.146 0.000 1.008 305 N HN -0.352 8.208 8.380 0.299 0.000 0.424 306 H N 0.705 119.813 119.070 0.063 0.000 2.389 306 H HA -0.234 4.376 4.556 0.090 0.000 0.299 306 H C 1.545 176.956 175.328 0.138 0.000 1.081 306 H CA 3.554 59.663 56.048 0.103 0.000 1.345 306 H CB 0.538 30.376 29.762 0.126 0.000 1.393 306 H HN -0.088 8.348 8.280 0.275 0.009 0.520 307 A N -0.314 122.540 122.820 0.057 0.000 1.877 307 A HA -0.294 4.054 4.320 0.047 0.000 0.216 307 A C 2.040 179.578 177.584 -0.077 0.000 1.186 307 A CA 3.208 55.230 52.037 -0.025 0.000 0.620 307 A CB -0.732 18.213 19.000 -0.091 0.000 0.822 307 A HN -0.162 7.958 8.150 0.119 0.102 0.443 308 I N -2.528 117.920 120.570 -0.203 0.000 2.286 308 I HA -0.619 3.466 4.170 -0.142 0.000 0.248 308 I C 1.534 177.608 176.117 -0.072 0.000 1.115 308 I CA 4.332 65.529 61.300 -0.170 0.000 1.392 308 I CB -0.363 37.487 38.000 -0.249 0.000 1.065 308 I HN -0.241 7.790 8.210 -0.298 0.000 0.418 309 N N 0.166 118.834 118.700 -0.054 0.000 2.084 309 N HA -0.399 4.324 4.740 -0.028 0.000 0.190 309 N C 2.053 177.554 175.510 -0.015 0.000 1.030 309 N CA 3.575 56.608 53.050 -0.028 0.000 0.849 309 N CB 0.205 38.689 38.487 -0.004 0.000 1.012 309 N HN -0.383 7.866 8.380 -0.063 0.094 0.423 310 Y N 1.331 121.540 120.300 -0.151 0.000 2.109 310 Y HA -0.328 4.161 4.550 -0.100 0.000 0.285 310 Y C 1.571 177.452 175.900 -0.031 0.000 1.131 310 Y CA 3.713 61.755 58.100 -0.098 0.000 1.121 310 Y CB 0.201 38.621 38.460 -0.066 0.000 0.987 310 Y HN -0.355 7.933 8.280 0.013 0.000 0.495 311 V N -1.304 118.618 119.914 0.013 0.000 2.332 311 V HA -0.658 3.449 4.120 -0.022 0.000 0.248 311 V C 1.882 177.943 176.094 -0.055 0.000 1.055 311 V CA 4.824 67.136 62.300 0.020 0.000 1.038 311 V CB -0.530 31.388 31.823 0.159 0.000 0.651 311 V HN -0.093 8.190 8.190 0.155 0.000 0.450 312 N N -1.285 117.371 118.700 -0.074 0.000 2.188 312 N HA -0.375 4.292 4.740 -0.122 0.000 0.184 312 N C 1.658 177.081 175.510 -0.144 0.000 1.018 312 N CA 3.355 56.342 53.050 -0.105 0.000 0.858 312 N CB 0.093 38.535 38.487 -0.075 0.000 0.989 312 N HN 0.067 8.305 8.380 -0.050 0.112 0.426 313 K N 0.625 120.929 120.400 -0.160 0.000 2.057 313 K HA -0.271 3.968 4.320 -0.136 0.000 0.207 313 K C 2.351 178.830 176.600 -0.200 0.000 1.049 313 K CA 3.245 59.427 56.287 -0.175 0.000 0.931 313 K CB -0.135 32.259 32.500 -0.177 0.000 0.714 313 K HN -0.448 7.605 8.250 -0.151 0.107 0.440 314 I N -1.131 119.283 120.570 -0.259 0.000 2.252 314 I HA -0.512 3.649 4.170 -0.015 0.000 0.245 314 I C 1.574 177.689 176.117 -0.004 0.000 1.102 314 I CA 3.832 65.064 61.300 -0.114 0.000 1.385 314 I CB -0.167 37.674 38.000 -0.265 0.000 1.064 314 I HN -0.247 7.752 8.210 -0.352 0.000 0.414 315 K N -0.587 119.679 120.400 -0.224 0.000 2.148 315 K HA -0.421 3.542 4.320 -0.595 0.000 0.204 315 K C 1.679 178.140 176.600 -0.232 0.000 1.050 315 K CA 3.508 59.520 56.287 -0.459 0.000 0.942 315 K CB -0.162 31.921 32.500 -0.695 0.000 0.724 315 K HN -0.196 7.920 8.250 -0.224 0.000 0.446 316 N N -1.433 117.164 118.700 -0.172 0.000 2.148 316 N HA -0.184 4.478 4.740 -0.131 0.000 0.186 316 N C 3.016 178.442 175.510 -0.141 0.000 1.031 316 N CA 2.661 55.628 53.050 -0.138 0.000 0.848 316 N CB -0.274 38.139 38.487 -0.125 0.000 1.005 316 N HN -0.177 7.986 8.380 -0.174 0.113 0.427 317 R N 0.270 120.659 120.500 -0.185 0.000 2.080 317 R HA -0.245 3.933 4.340 -0.270 0.000 0.236 317 R C 2.286 178.360 176.300 -0.377 0.000 1.137 317 R CA 2.320 58.225 56.100 -0.325 0.000 0.943 317 R CB 0.002 30.012 30.300 -0.484 0.000 0.846 317 R HN -0.198 7.971 8.270 -0.169 0.000 0.431 318 F N -2.496 117.408 119.950 -0.078 0.000 2.843 318 F HA 0.096 4.607 4.527 -0.026 0.000 0.290 318 F C -0.611 175.152 175.800 -0.062 0.000 1.221 318 F CA -0.580 57.395 58.000 -0.041 0.000 1.413 318 F CB -1.668 37.338 39.000 0.009 0.000 1.019 318 F HN -0.344 7.972 8.300 0.028 0.000 0.512 319 Q N 0.798 120.604 119.800 0.010 0.000 2.119 319 Q HA -0.269 4.118 4.340 -0.038 -0.070 0.201 319 Q C 1.772 177.777 176.000 0.008 0.000 0.972 319 Q CA 2.639 58.429 55.803 -0.021 0.000 0.847 319 Q CB -0.135 28.568 28.738 -0.058 0.000 0.903 319 Q HN -0.707 7.417 8.270 -0.057 0.113 0.433 320 G N -0.206 108.602 108.800 0.013 0.000 2.402 320 G HA2 -0.262 3.702 3.960 0.006 0.000 0.216 320 G HA3 -0.262 3.705 3.960 0.012 0.000 0.216 320 G C -0.564 174.364 174.900 0.047 0.000 1.162 320 G CA 0.693 45.805 45.100 0.019 0.000 0.777 320 G HN 0.348 8.625 8.290 -0.003 0.012 0.539 321 Q N -0.125 119.731 119.800 0.093 0.000 2.466 321 Q HA 0.413 4.791 4.340 0.063 0.000 0.242 321 Q C -1.567 174.497 176.000 0.106 0.000 1.046 321 Q CA -3.441 52.420 55.803 0.098 0.000 0.841 321 Q CB 0.167 28.981 28.738 0.126 0.000 1.193 321 Q HN -0.296 8.050 8.270 0.127 0.000 0.508 322 P HA 0.112 4.607 4.420 0.126 0.000 0.237 322 P C 0.374 177.724 177.300 0.083 0.000 1.178 322 P CA 1.155 64.311 63.100 0.094 0.000 0.766 322 P CB 0.453 32.194 31.700 0.068 0.000 0.876 323 D N -1.235 119.187 120.400 0.037 0.000 2.117 323 D HA -0.209 4.427 4.640 -0.006 0.000 0.198 323 D C 1.961 178.233 176.300 -0.046 0.000 0.982 323 D CA 3.262 57.258 54.000 -0.006 0.000 0.828 323 D CB 0.091 40.880 40.800 -0.019 0.000 0.967 323 D HN 0.320 8.647 8.370 0.039 0.067 0.464 324 I N -0.847 119.680 120.570 -0.071 0.000 2.179 324 I HA -0.408 3.604 4.170 -0.263 0.000 0.242 324 I C 1.583 177.621 176.117 -0.132 0.000 1.088 324 I CA 2.384 63.551 61.300 -0.222 0.000 1.357 324 I CB -1.057 36.661 38.000 -0.470 0.000 1.051 324 I HN -0.818 7.376 8.210 -0.025 0.000 0.409 325 Y N 0.086 120.307 120.300 -0.132 0.000 2.181 325 Y HA -0.529 4.004 4.550 -0.028 0.000 0.288 325 Y C 1.402 177.304 175.900 0.002 0.000 1.146 325 Y CA 3.642 61.721 58.100 -0.034 0.000 1.164 325 Y CB -0.180 38.282 38.460 0.005 0.000 0.982 325 Y HN -0.599 7.761 8.280 0.133 0.000 0.515 326 K N -0.562 119.817 120.400 -0.035 0.000 2.057 326 K HA -0.479 3.715 4.320 -0.211 0.000 0.207 326 K C 2.193 178.686 176.600 -0.178 0.000 1.049 326 K CA 3.191 59.398 56.287 -0.134 0.000 0.931 326 K CB -0.211 32.255 32.500 -0.057 0.000 0.714 326 K HN -0.254 8.037 8.250 0.069 0.000 0.440 327 A N -0.829 121.911 122.820 -0.133 0.000 1.877 327 A HA -0.254 3.984 4.320 -0.137 0.000 0.216 327 A C 1.916 179.420 177.584 -0.133 0.000 1.186 327 A CA 2.926 54.880 52.037 -0.139 0.000 0.620 327 A CB -0.978 17.931 19.000 -0.152 0.000 0.822 327 A HN -0.171 7.835 8.150 -0.108 0.079 0.443 328 F N -0.155 119.627 119.950 -0.279 0.000 2.046 328 F HA -0.410 3.980 4.527 -0.228 0.000 0.297 328 F C 1.412 177.060 175.800 -0.254 0.000 1.123 328 F CA 3.165 61.016 58.000 -0.250 0.000 1.199 328 F CB 0.101 38.986 39.000 -0.192 0.000 0.972 328 F HN -0.471 7.823 8.300 -0.009 0.000 0.474 329 L N -2.728 118.271 121.223 -0.373 0.000 2.127 329 L HA -0.525 3.542 4.340 -0.454 0.000 0.211 329 L C 2.166 178.754 176.870 -0.470 0.000 1.089 329 L CA 2.991 57.544 54.840 -0.479 0.000 0.757 329 L CB -0.675 41.050 42.059 -0.558 0.000 0.899 329 L HN -0.087 7.957 8.230 -0.309 0.000 0.434 330 E N -0.004 119.973 120.200 -0.373 0.000 2.110 330 E HA -0.336 3.836 4.350 -0.296 0.000 0.193 330 E C 2.476 179.000 176.600 -0.127 0.000 0.988 330 E CA 2.968 59.220 56.400 -0.246 0.000 0.804 330 E CB -0.106 29.490 29.700 -0.174 0.000 0.745 330 E HN -0.308 7.744 8.360 -0.328 0.111 0.458 331 I N -0.102 120.359 120.570 -0.182 0.000 2.133 331 I HA -0.479 3.657 4.170 -0.057 0.000 0.238 331 I C 2.005 178.082 176.117 -0.067 0.000 1.074 331 I CA 4.257 65.479 61.300 -0.130 0.000 1.342 331 I CB 0.036 37.909 38.000 -0.211 0.000 1.053 331 I HN -0.238 7.695 8.210 -0.251 0.126 0.404 332 L N -1.964 119.148 121.223 -0.186 0.000 2.127 332 L HA -0.503 3.833 4.340 -0.007 0.000 0.211 332 L C 2.242 179.190 176.870 0.129 0.000 1.089 332 L CA 3.829 58.638 54.840 -0.052 0.000 0.757 332 L CB -0.909 41.050 42.059 -0.166 0.000 0.899 332 L HN -0.458 7.533 8.230 -0.399 0.000 0.434 333 H N -0.689 118.344 119.070 -0.062 0.000 2.321 333 H HA -0.327 4.224 4.556 -0.010 0.000 0.300 333 H C 2.548 177.886 175.328 0.017 0.000 1.087 333 H CA 3.543 59.578 56.048 -0.022 0.000 1.319 333 H CB 0.149 29.883 29.762 -0.047 0.000 1.379 333 H HN 0.139 8.404 8.280 0.139 0.099 0.501 334 T N 1.217 115.861 114.554 0.149 0.000 2.759 334 T HA -0.344 4.050 4.350 0.072 0.000 0.269 334 T C 1.466 176.228 174.700 0.103 0.000 1.042 334 T CA 4.896 67.053 62.100 0.096 0.000 1.140 334 T CB -0.284 68.628 68.868 0.073 0.000 0.864 334 T HN -0.208 8.114 8.240 0.137 0.000 0.455 335 Y N 2.554 122.869 120.300 0.025 0.000 2.242 335 Y HA -0.399 4.175 4.550 0.038 0.000 0.291 335 Y C 1.591 177.501 175.900 0.017 0.000 1.137 335 Y CA 3.509 61.627 58.100 0.030 0.000 1.181 335 Y CB -0.067 38.419 38.460 0.043 0.000 0.989 335 Y HN -0.189 8.147 8.280 0.250 0.094 0.527 336 Q N -0.879 119.010 119.800 0.148 0.000 2.084 336 Q HA -0.435 3.955 4.340 0.084 0.000 0.202 336 Q C 2.200 178.180 176.000 -0.033 0.000 0.978 336 Q CA 3.608 59.439 55.803 0.047 0.000 0.844 336 Q CB -0.175 28.556 28.738 -0.011 0.000 0.898 336 Q HN -0.132 8.139 8.270 0.182 0.109 0.426 337 K N -0.650 119.732 120.400 -0.030 0.000 2.002 337 K HA -0.370 3.922 4.320 -0.047 0.000 0.209 337 K C 2.694 179.261 176.600 -0.054 0.000 1.048 337 K CA 3.566 59.830 56.287 -0.039 0.000 0.930 337 K CB -0.221 32.270 32.500 -0.015 0.000 0.714 337 K HN -0.292 7.957 8.250 -0.002 0.000 0.438 338 E N -2.658 117.501 120.200 -0.067 0.000 2.204 338 E HA -0.272 4.081 4.350 0.004 0.000 0.195 338 E C 2.402 178.928 176.600 -0.122 0.000 0.990 338 E CA 2.223 58.583 56.400 -0.067 0.000 0.821 338 E CB -0.897 28.747 29.700 -0.093 0.000 0.750 338 E HN -0.378 7.946 8.360 -0.061 0.000 0.477 339 Q N 0.684 120.367 119.800 -0.194 0.000 1.965 339 Q HA -0.297 3.916 4.340 -0.212 0.000 0.200 339 Q C 2.044 177.994 176.000 -0.083 0.000 0.981 339 Q CA 3.285 58.985 55.803 -0.173 0.000 0.834 339 Q CB 0.012 28.667 28.738 -0.139 0.000 0.900 339 Q HN -0.164 7.848 8.270 -0.194 0.141 0.426 340 R N -1.166 119.294 120.500 -0.067 0.000 2.091 340 R HA -0.408 3.905 4.340 -0.045 0.000 0.238 340 R C 2.371 178.627 176.300 -0.074 0.000 1.136 340 R CA 3.452 59.518 56.100 -0.057 0.000 0.959 340 R CB -0.163 30.105 30.300 -0.052 0.000 0.856 340 R HN -0.280 7.950 8.270 -0.067 0.000 0.437 341 N N -1.646 116.998 118.700 -0.092 0.000 2.069 341 N HA -0.324 4.318 4.740 -0.164 0.000 0.191 341 N C 1.768 177.177 175.510 -0.168 0.000 1.031 341 N CA 3.546 56.503 53.050 -0.155 0.000 0.852 341 N CB -0.088 38.295 38.487 -0.175 0.000 1.018 341 N HN -0.318 8.014 8.380 -0.081 0.000 0.423 342 A N -0.838 121.947 122.820 -0.059 0.000 1.933 342 A HA -0.338 4.048 4.320 0.109 0.000 0.218 342 A C 1.595 179.176 177.584 -0.006 0.000 1.175 342 A CA 2.872 54.929 52.037 0.034 0.000 0.628 342 A CB -0.364 18.678 19.000 0.070 0.000 0.814 342 A HN -0.301 7.825 8.150 -0.040 0.000 0.444 343 K N -3.094 117.288 120.400 -0.029 0.000 2.097 343 K HA -0.302 4.012 4.320 -0.010 0.000 0.205 343 K C 3.095 179.673 176.600 -0.035 0.000 1.050 343 K CA 3.039 59.312 56.287 -0.024 0.000 0.938 343 K CB -0.091 32.395 32.500 -0.024 0.000 0.718 343 K HN -0.368 7.766 8.250 -0.040 0.092 0.442 344 E N -0.612 119.552 120.200 -0.061 0.000 2.371 344 E HA -0.111 4.210 4.350 -0.049 0.000 0.194 344 E C 0.159 176.710 176.600 -0.081 0.000 1.012 344 E CA 1.691 58.050 56.400 -0.069 0.000 0.860 344 E CB 0.354 30.004 29.700 -0.084 0.000 0.811 344 E HN -0.294 7.918 8.360 -0.075 0.103 0.502 345 A N -1.383 121.377 122.820 -0.101 0.000 2.637 345 A HA 0.364 4.637 4.320 -0.077 0.000 0.293 345 A C -0.837 176.747 177.584 0.000 0.000 1.216 345 A CA -1.354 50.626 52.037 -0.095 0.000 0.956 345 A CB 0.571 19.411 19.000 -0.267 0.000 1.174 345 A HN -0.455 7.477 8.150 -0.101 0.157 0.525 346 G N -1.129 107.674 108.800 0.005 0.000 2.305 346 G HA2 -0.230 3.787 3.960 0.052 0.000 0.281 346 G HA3 -0.230 3.740 3.960 0.017 0.000 0.281 346 G C -0.771 174.148 174.900 0.031 0.000 1.085 346 G CA 1.110 46.228 45.100 0.029 0.000 1.211 346 G HN -0.571 7.640 8.290 -0.015 0.071 0.421 347 G N 3.617 112.448 108.800 0.052 0.000 3.858 347 G HA2 -0.079 3.897 3.960 0.028 0.000 0.114 347 G HA3 -0.079 3.903 3.960 0.037 0.000 0.114 347 G C -0.183 174.746 174.900 0.047 0.000 1.120 347 G CA 0.749 45.874 45.100 0.041 0.000 1.226 347 G HN -0.172 8.164 8.290 0.077 0.000 0.471 348 N N 0.050 118.791 118.700 0.068 0.000 2.166 348 N HA 0.207 4.966 4.740 0.031 0.000 0.213 348 N C -0.528 175.025 175.510 0.071 0.000 1.222 348 N CA -0.158 52.924 53.050 0.053 0.000 0.900 348 N CB 1.448 39.959 38.487 0.041 0.000 1.055 348 N HN 0.034 8.465 8.380 0.085 0.000 0.515 349 Y N 4.059 124.351 120.300 -0.013 0.000 2.497 349 Y HA -0.117 4.424 4.550 -0.014 0.000 0.334 349 Y C -0.750 175.139 175.900 -0.018 0.000 1.199 349 Y CA 0.885 58.976 58.100 -0.016 0.000 1.425 349 Y CB 0.756 39.204 38.460 -0.020 0.000 1.291 349 Y HN -0.548 7.859 8.280 0.213 0.000 0.562 350 T N 7.573 121.697 114.554 -0.718 0.000 2.792 350 T HA 0.321 4.520 4.350 -0.252 0.000 0.280 350 T C -2.069 172.240 174.700 -0.652 0.000 0.990 350 T CA -3.661 58.148 62.100 -0.485 0.000 0.960 350 T CB 0.725 69.417 68.868 -0.293 0.000 0.939 350 T HN -0.091 7.537 8.240 -1.021 0.000 0.439 351 P HA 0.008 4.403 4.420 -0.041 0.000 0.269 351 P C -1.193 176.031 177.300 -0.128 0.000 1.209 351 P CA -0.062 62.957 63.100 -0.135 0.000 0.776 351 P CB 0.813 32.475 31.700 -0.064 0.000 0.876 352 A N 2.582 125.363 122.820 -0.066 0.000 2.275 352 A HA 0.070 4.353 4.320 -0.061 0.000 0.212 352 A C -0.750 176.833 177.584 -0.002 0.000 1.201 352 A CA 0.349 52.363 52.037 -0.038 0.000 0.843 352 A CB 0.682 19.677 19.000 -0.010 0.000 0.873 352 A HN 0.110 8.494 8.150 -0.018 -0.244 0.492 353 L N -1.268 119.957 121.223 0.003 0.000 2.555 353 L HA 0.251 4.635 4.340 0.073 0.000 0.264 353 L C -1.660 175.261 176.870 0.086 0.000 0.972 353 L CA -0.020 54.856 54.840 0.059 0.000 0.876 353 L CB 2.360 44.471 42.059 0.088 0.000 1.216 353 L HN -0.795 7.352 8.230 -0.026 0.068 0.415 354 T N -1.397 113.236 114.554 0.132 0.000 2.893 354 T HA 0.241 4.693 4.350 0.170 0.000 0.279 354 T C 0.637 175.513 174.700 0.293 0.000 0.991 354 T CA -2.320 59.888 62.100 0.180 0.000 0.950 354 T CB 2.709 71.639 68.868 0.103 0.000 1.223 354 T HN -0.223 8.084 8.240 0.111 0.000 0.585 355 E N 0.419 120.778 120.200 0.265 0.000 2.051 355 E HA -0.446 4.043 4.350 0.233 0.000 0.192 355 E C 2.120 178.839 176.600 0.198 0.000 0.991 355 E CA 4.180 60.710 56.400 0.217 0.000 0.799 355 E CB -0.574 29.207 29.700 0.136 0.000 0.748 355 E HN 0.472 8.962 8.360 0.217 0.000 0.449 356 Q N -0.883 119.004 119.800 0.145 0.000 2.096 356 Q HA -0.295 4.126 4.340 0.136 0.000 0.204 356 Q C 2.457 178.567 176.000 0.183 0.000 0.982 356 Q CA 3.013 58.899 55.803 0.139 0.000 0.850 356 Q CB -0.684 28.102 28.738 0.082 0.000 0.901 356 Q HN 0.023 8.365 8.270 0.120 0.000 0.422 357 E N -0.539 119.755 120.200 0.157 0.000 2.058 357 E HA -0.306 4.113 4.350 0.115 0.000 0.194 357 E C 2.536 179.232 176.600 0.160 0.000 0.997 357 E CA 2.783 59.267 56.400 0.138 0.000 0.801 357 E CB -0.372 29.399 29.700 0.117 0.000 0.746 357 E HN -0.736 7.705 8.360 0.147 0.007 0.450 358 V N 1.091 121.127 119.914 0.203 0.000 2.237 358 V HA -0.487 3.708 4.120 0.127 0.000 0.245 358 V C 1.920 178.144 176.094 0.216 0.000 1.046 358 V CA 4.357 66.772 62.300 0.193 0.000 1.007 358 V CB 0.053 32.015 31.823 0.231 0.000 0.638 358 V HN -0.383 7.943 8.190 0.228 0.000 0.445 359 Y N -0.220 120.195 120.300 0.191 0.000 2.181 359 Y HA -0.569 4.148 4.550 0.277 0.000 0.284 359 Y C 1.499 177.479 175.900 0.133 0.000 1.179 359 Y CA 3.609 61.831 58.100 0.203 0.000 1.179 359 Y CB -0.227 38.342 38.460 0.181 0.000 0.973 359 Y HN -0.170 8.366 8.280 0.426 0.000 0.519 360 A N -2.511 120.454 122.820 0.241 0.000 1.855 360 A HA -0.423 3.989 4.320 0.155 0.000 0.215 360 A C 2.159 179.764 177.584 0.035 0.000 1.191 360 A CA 3.042 55.160 52.037 0.136 0.000 0.613 360 A CB -0.869 18.210 19.000 0.130 0.000 0.829 360 A HN -0.208 8.099 8.150 0.283 0.013 0.442 361 Q N -0.938 118.879 119.800 0.029 0.000 2.030 361 Q HA -0.397 3.924 4.340 -0.030 0.000 0.204 361 Q C 2.612 178.566 176.000 -0.077 0.000 0.986 361 Q CA 3.075 58.864 55.803 -0.025 0.000 0.843 361 Q CB 0.070 28.797 28.738 -0.019 0.000 0.904 361 Q HN -0.451 7.859 8.270 0.065 0.000 0.420 362 V N -0.675 119.199 119.914 -0.067 0.000 2.469 362 V HA -0.495 3.564 4.120 -0.102 0.000 0.251 362 V C 1.598 177.666 176.094 -0.043 0.000 1.064 362 V CA 4.066 66.329 62.300 -0.062 0.000 1.066 362 V CB -0.831 30.954 31.823 -0.062 0.000 0.667 362 V HN 0.357 8.528 8.190 -0.032 0.000 0.461 363 A N -0.700 122.060 122.820 -0.100 0.000 1.930 363 A HA -0.276 4.014 4.320 -0.050 0.000 0.217 363 A C 0.949 178.507 177.584 -0.043 0.000 1.175 363 A CA 2.781 54.768 52.037 -0.083 0.000 0.627 363 A CB -0.427 18.500 19.000 -0.121 0.000 0.815 363 A HN -0.282 7.685 8.150 -0.119 0.112 0.443 364 R N -1.752 118.705 120.500 -0.072 0.000 2.062 364 R HA -0.300 4.013 4.340 -0.045 0.000 0.231 364 R C 2.098 178.306 176.300 -0.152 0.000 1.136 364 R CA 2.749 58.801 56.100 -0.081 0.000 0.948 364 R CB 0.011 30.267 30.300 -0.075 0.000 0.845 364 R HN -0.601 7.505 8.270 -0.072 0.121 0.430 365 L N -4.116 116.931 121.223 -0.294 0.000 2.042 365 L HA -0.275 3.834 4.340 -0.385 0.000 0.210 365 L C 1.098 177.629 176.870 -0.565 0.000 1.076 365 L CA 3.247 57.763 54.840 -0.540 0.000 0.749 365 L CB 0.445 41.970 42.059 -0.890 0.000 0.893 365 L HN -0.509 7.557 8.230 -0.273 0.000 0.432 366 F N -3.560 116.341 119.950 -0.082 0.000 2.293 366 F HA 0.134 4.661 4.527 0.000 0.000 0.370 366 F C -0.899 174.891 175.800 -0.017 0.000 1.090 366 F CA -1.024 56.954 58.000 -0.037 0.000 1.133 366 F CB -1.187 37.784 39.000 -0.047 0.000 1.360 366 F HN -0.546 7.574 8.300 -0.301 0.000 0.489 367 K N 3.922 124.404 120.400 0.135 0.000 2.367 367 K HA 0.046 4.414 4.320 0.080 0.000 0.195 367 K C 0.003 176.658 176.600 0.092 0.000 1.060 367 K CA 0.441 56.780 56.287 0.086 0.000 1.022 367 K CB 0.583 33.109 32.500 0.044 0.000 0.894 367 K HN 0.193 8.518 8.250 0.125 0.000 0.540 368 N N -1.660 117.113 118.700 0.121 0.000 2.414 368 N HA -0.015 4.765 4.740 0.066 0.000 0.177 368 N C -0.241 175.321 175.510 0.087 0.000 1.062 368 N CA 0.961 54.066 53.050 0.092 0.000 0.890 368 N CB 0.939 39.477 38.487 0.086 0.000 1.070 368 N HN 0.025 8.505 8.380 0.166 0.000 0.454 369 Q N 0.288 120.165 119.800 0.129 0.000 2.560 369 Q HA 0.239 4.602 4.340 0.038 0.000 0.238 369 Q C -0.425 175.604 176.000 0.048 0.000 1.079 369 Q CA -0.794 55.051 55.803 0.069 0.000 0.866 369 Q CB -0.939 27.828 28.738 0.049 0.000 1.153 369 Q HN -0.020 8.373 8.270 0.205 0.000 0.530 370 E N 2.132 122.361 120.200 0.048 0.000 2.285 370 E HA -0.194 4.190 4.350 0.057 0.000 0.194 370 E C 0.732 177.353 176.600 0.034 0.000 0.997 370 E CA 2.198 58.627 56.400 0.049 0.000 0.845 370 E CB 0.221 29.956 29.700 0.058 0.000 0.782 370 E HN 0.271 8.659 8.360 0.047 0.000 0.491 371 D N 0.241 120.653 120.400 0.021 0.000 2.104 371 D HA -0.275 4.388 4.640 0.038 0.000 0.194 371 D C 2.201 178.529 176.300 0.045 0.000 0.994 371 D CA 3.601 57.619 54.000 0.029 0.000 0.830 371 D CB -0.492 40.319 40.800 0.018 0.000 0.959 371 D HN 0.352 8.694 8.370 0.016 0.037 0.452 372 L N -1.557 119.663 121.223 -0.004 0.000 2.042 372 L HA -0.238 4.282 4.340 0.300 0.000 0.210 372 L C 2.200 179.134 176.870 0.106 0.000 1.076 372 L CA 2.761 57.628 54.840 0.045 0.000 0.749 372 L CB -0.380 41.450 42.059 -0.380 0.000 0.893 372 L HN -0.543 7.649 8.230 -0.062 0.000 0.432 373 L N -1.342 119.889 121.223 0.013 0.000 2.042 373 L HA -0.409 4.012 4.340 0.135 0.000 0.210 373 L C 1.921 178.907 176.870 0.194 0.000 1.076 373 L CA 2.881 57.774 54.840 0.088 0.000 0.749 373 L CB -0.657 41.393 42.059 -0.015 0.000 0.893 373 L HN -0.546 7.581 8.230 -0.051 0.072 0.432 374 S N -0.673 115.111 115.700 0.140 0.000 2.356 374 S HA -0.446 4.145 4.470 0.202 0.000 0.223 374 S C 1.951 176.590 174.600 0.065 0.000 1.032 374 S CA 3.650 61.929 58.200 0.133 0.000 1.005 374 S CB -0.307 62.941 63.200 0.080 0.000 0.867 374 S HN -0.123 8.246 8.310 0.097 0.000 0.449 375 E N 1.881 122.090 120.200 0.014 0.000 2.118 375 E HA -0.296 3.937 4.350 -0.194 0.000 0.195 375 E C 2.262 178.725 176.600 -0.229 0.000 0.992 375 E CA 2.525 58.829 56.400 -0.160 0.000 0.804 375 E CB -0.398 29.193 29.700 -0.183 0.000 0.741 375 E HN -0.482 7.913 8.360 0.058 0.000 0.458 376 F N -1.138 118.748 119.950 -0.108 0.000 2.259 376 F HA -0.153 4.619 4.527 0.408 0.000 0.298 376 F C 1.500 177.441 175.800 0.235 0.000 1.088 376 F CA 2.574 60.683 58.000 0.182 0.000 1.358 376 F CB 0.263 39.431 39.000 0.279 0.000 1.040 376 F HN -0.344 7.987 8.300 0.221 0.102 0.505 377 G N -2.268 106.651 108.800 0.198 0.000 2.421 377 G HA2 -0.321 3.721 3.960 0.136 0.000 0.217 377 G HA3 -0.321 3.804 3.960 0.275 0.000 0.217 377 G C 0.560 175.421 174.900 -0.064 0.000 1.143 377 G CA 1.195 46.377 45.100 0.136 0.000 0.784 377 G HN -0.317 8.020 8.290 0.286 0.124 0.541 378 Q N -1.450 118.247 119.800 -0.173 0.000 2.234 378 Q HA -0.293 3.945 4.340 -0.170 0.000 0.206 378 Q C 1.095 176.913 176.000 -0.303 0.000 0.980 378 Q CA 2.146 57.786 55.803 -0.272 0.000 0.869 378 Q CB -0.002 28.504 28.738 -0.387 0.000 0.912 378 Q HN -0.484 7.690 8.270 -0.160 0.000 0.436 379 F N -2.768 117.072 119.950 -0.183 0.000 2.113 379 F HA -0.250 4.201 4.527 -0.127 0.000 0.297 379 F C 0.514 176.197 175.800 -0.194 0.000 1.103 379 F CA 1.865 59.744 58.000 -0.201 0.000 1.248 379 F CB -0.040 38.776 39.000 -0.306 0.000 0.999 379 F HN -0.966 7.082 8.300 -0.373 0.028 0.475 380 L N -1.936 119.248 121.223 -0.064 0.000 2.506 380 L HA -0.111 4.185 4.340 -0.073 0.000 0.281 380 L C -1.556 175.290 176.870 -0.041 0.000 1.228 380 L CA -1.300 53.493 54.840 -0.078 0.000 0.850 380 L CB -0.636 41.362 42.059 -0.101 0.000 1.110 380 L HN -0.825 7.326 8.230 -0.132 0.000 0.496 381 P HA -0.019 4.392 4.420 -0.014 0.000 0.285 381 P C -1.163 176.121 177.300 -0.026 0.000 1.282 381 P CA -0.725 62.367 63.100 -0.014 0.000 0.778 381 P CB 0.480 32.182 31.700 0.003 0.000 1.222 382 D N -1.255 119.132 120.400 -0.022 0.000 2.385 382 D HA -0.223 4.395 4.640 -0.037 0.000 0.260 382 D C -0.434 175.849 176.300 -0.029 0.000 1.326 382 D CA 0.276 54.259 54.000 -0.028 0.000 1.023 382 D CB -1.709 39.078 40.800 -0.022 0.000 1.083 382 D HN 0.022 8.383 8.370 -0.015 0.000 0.517 383 A N 0.000 122.794 122.820 -0.044 0.000 2.254 383 A HA 0.000 4.302 4.320 -0.030 0.000 0.244 383 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 383 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 383 A HN 0.000 8.117 8.150 -0.055 0.000 0.486