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 2k79_1_B DATA FIRST_RESID 232 DATA SEQUENCE NNLETYEWYN KSISRDKAEK LLLDTGKEGA FMVRDSRTPG TYTVSVFTKA DATA SEQUENCE IISENPCIKH YHIKETNDSP KRYYVAEKYV FDSIPLLIQY HQYNGGGLVT DATA SEQUENCE RLRYPVCG 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 232 N HA 0.000 4.764 4.740 0.041 0.000 0.220 232 N C 0.000 175.461 175.510 -0.082 0.000 1.280 232 N CA 0.000 53.070 53.050 0.033 0.000 0.885 232 N CB 0.000 38.558 38.487 0.118 0.000 1.341 233 N N 1.873 120.510 118.700 -0.105 0.000 2.257 233 N HA -0.228 4.387 4.740 -0.209 0.000 0.289 233 N C 0.590 175.900 175.510 -0.334 0.000 1.348 233 N CA 0.694 53.623 53.050 -0.201 0.000 1.054 233 N CB -0.802 37.586 38.487 -0.164 0.000 1.478 233 N HN 0.347 8.692 8.380 -0.059 0.000 0.486 234 L N 1.327 122.243 121.223 -0.512 0.000 2.509 234 L HA -0.006 4.128 4.340 -0.344 0.000 0.222 234 L C 1.153 177.673 176.870 -0.583 0.000 1.123 234 L CA 1.440 55.900 54.840 -0.635 0.000 0.856 234 L CB 0.335 41.637 42.059 -1.262 0.000 0.985 234 L HN -0.102 7.775 8.230 -0.590 -0.001 0.456 235 E N -2.780 117.180 120.200 -0.400 0.000 2.331 235 E HA -0.326 4.062 4.350 0.064 0.000 0.199 235 E C 0.952 177.389 176.600 -0.271 0.000 1.008 235 E CA 2.333 58.641 56.400 -0.153 0.000 0.843 235 E CB -0.820 28.823 29.700 -0.095 0.000 0.761 235 E HN 0.470 8.534 8.360 -0.414 0.048 0.507 236 T N -4.148 110.117 114.554 -0.481 0.000 2.867 236 T HA -0.238 3.907 4.350 -0.341 0.000 0.268 236 T C 0.654 175.016 174.700 -0.563 0.000 1.057 236 T CA 1.903 63.677 62.100 -0.542 0.000 1.136 236 T CB 0.372 68.810 68.868 -0.716 0.000 0.874 236 T HN -0.665 7.179 8.240 -0.556 0.061 0.466 237 Y N 1.705 121.769 120.300 -0.394 0.000 2.289 237 Y HA -0.055 4.270 4.550 -0.376 0.000 0.332 237 Y C -0.177 175.387 175.900 -0.559 0.000 1.324 237 Y CA -1.835 55.894 58.100 -0.618 0.000 1.478 237 Y CB 0.902 38.483 38.460 -1.464 0.000 1.378 237 Y HN -0.331 7.249 8.280 -0.940 0.136 0.558 238 E N -1.640 118.327 120.200 -0.389 0.000 2.162 238 E HA -0.103 4.155 4.350 -0.154 0.000 0.193 238 E C 1.634 178.137 176.600 -0.161 0.000 0.953 238 E CA 1.852 58.129 56.400 -0.205 0.000 0.849 238 E CB 0.445 30.098 29.700 -0.078 0.000 0.810 238 E HN 0.296 8.401 8.360 -0.424 0.000 0.470 239 W N -1.527 119.844 121.300 0.119 0.000 2.350 239 W HA -0.206 4.458 4.660 0.007 0.000 0.289 239 W C 0.232 176.838 176.519 0.145 0.000 1.215 239 W CA 0.381 57.794 57.345 0.113 0.000 1.236 239 W CB -1.056 28.560 29.460 0.260 0.000 1.130 239 W HN -0.352 7.436 8.180 -0.652 0.000 0.541 240 Y N 2.070 122.298 120.300 -0.120 0.000 2.402 240 Y HA -0.276 4.335 4.550 0.102 0.000 0.333 240 Y C -2.415 173.420 175.900 -0.108 0.000 1.076 240 Y CA 1.952 60.001 58.100 -0.087 0.000 1.299 240 Y CB 0.281 38.565 38.460 -0.292 0.000 1.197 240 Y HN -0.325 7.644 8.280 -0.483 0.021 0.517 241 N N 6.140 124.413 118.700 -0.711 0.000 2.655 241 N HA 0.285 4.766 4.740 -0.431 0.000 0.277 241 N C -1.164 174.010 175.510 -0.560 0.000 1.177 241 N CA 0.056 52.803 53.050 -0.504 0.000 0.882 241 N CB 3.053 41.410 38.487 -0.215 0.000 1.481 241 N HN -0.402 7.499 8.380 -0.797 0.000 0.547 242 K N 0.817 120.885 120.400 -0.553 0.000 2.202 242 K HA -0.061 4.053 4.320 -0.343 0.000 0.201 242 K C 0.726 177.221 176.600 -0.175 0.000 1.051 242 K CA 2.263 58.345 56.287 -0.343 0.000 0.977 242 K CB 0.142 32.497 32.500 -0.241 0.000 0.792 242 K HN -0.055 7.885 8.250 -0.517 0.000 0.469 243 S N 1.225 116.839 115.700 -0.142 0.000 2.440 243 S HA -0.224 4.204 4.470 -0.070 0.000 0.238 243 S C -0.040 174.510 174.600 -0.084 0.000 1.010 243 S CA 2.182 60.329 58.200 -0.089 0.000 0.972 243 S CB -0.032 63.125 63.200 -0.071 0.000 0.774 243 S HN -0.064 8.149 8.310 -0.161 0.000 0.501 244 I N -0.836 119.672 120.570 -0.104 0.000 2.396 244 I HA 0.023 4.154 4.170 -0.066 0.000 0.292 244 I C -1.540 174.529 176.117 -0.079 0.000 0.999 244 I CA -1.028 60.223 61.300 -0.082 0.000 1.310 244 I CB 1.345 39.297 38.000 -0.080 0.000 1.404 244 I HN -0.715 7.364 8.210 -0.138 0.049 0.496 245 S N 5.747 121.410 115.700 -0.062 0.000 2.645 245 S HA 0.094 4.524 4.470 -0.065 0.000 0.266 245 S C 1.361 175.924 174.600 -0.061 0.000 1.258 245 S CA -0.291 57.873 58.200 -0.061 0.000 0.990 245 S CB 1.870 65.039 63.200 -0.052 0.000 0.967 245 S HN 0.145 8.422 8.310 -0.055 0.000 0.556 246 R N 0.614 121.070 120.500 -0.075 0.000 2.081 246 R HA -0.296 3.998 4.340 -0.077 0.000 0.235 246 R C 1.404 177.662 176.300 -0.070 0.000 1.131 246 R CA 3.384 59.428 56.100 -0.094 0.000 0.960 246 R CB -0.282 29.922 30.300 -0.159 0.000 0.856 246 R HN 0.534 8.758 8.270 -0.077 0.000 0.436 247 D N 0.385 120.745 120.400 -0.066 0.000 2.123 247 D HA -0.183 4.427 4.640 -0.051 0.000 0.196 247 D C 1.892 178.167 176.300 -0.041 0.000 0.992 247 D CA 3.146 57.115 54.000 -0.051 0.000 0.833 247 D CB -0.649 40.123 40.800 -0.048 0.000 0.954 247 D HN 0.299 8.628 8.370 -0.068 0.000 0.455 248 K N -0.994 119.381 120.400 -0.041 0.000 2.097 248 K HA -0.248 4.047 4.320 -0.041 0.000 0.205 248 K C 1.890 178.470 176.600 -0.033 0.000 1.050 248 K CA 2.529 58.793 56.287 -0.039 0.000 0.938 248 K CB -0.233 32.242 32.500 -0.041 0.000 0.718 248 K HN -0.085 8.132 8.250 -0.045 0.006 0.442 249 A N -0.071 122.738 122.820 -0.020 0.000 1.972 249 A HA -0.254 4.065 4.320 -0.003 0.000 0.219 249 A C 2.117 179.708 177.584 0.012 0.000 1.169 249 A CA 3.060 55.103 52.037 0.009 0.000 0.635 249 A CB -0.781 18.248 19.000 0.048 0.000 0.810 249 A HN 0.163 8.186 8.150 -0.026 0.111 0.446 250 E N -1.894 118.312 120.200 0.009 0.000 2.047 250 E HA -0.361 3.984 4.350 -0.008 0.000 0.191 250 E C 2.552 179.083 176.600 -0.114 0.000 0.987 250 E CA 3.166 59.552 56.400 -0.023 0.000 0.799 250 E CB -0.082 29.619 29.700 0.001 0.000 0.752 250 E HN -0.405 7.838 8.360 0.005 0.121 0.449 251 K N -0.691 119.654 120.400 -0.091 0.000 2.103 251 K HA -0.202 4.031 4.320 -0.145 0.000 0.204 251 K C 2.179 178.710 176.600 -0.114 0.000 1.052 251 K CA 2.640 58.860 56.287 -0.111 0.000 0.945 251 K CB 0.017 32.472 32.500 -0.075 0.000 0.722 251 K HN -0.775 7.437 8.250 -0.062 0.000 0.443 252 L N 0.399 121.575 121.223 -0.077 0.000 2.012 252 L HA -0.321 3.990 4.340 -0.047 0.000 0.210 252 L C 1.693 178.530 176.870 -0.056 0.000 1.073 252 L CA 3.245 58.053 54.840 -0.053 0.000 0.748 252 L CB 0.121 42.162 42.059 -0.031 0.000 0.891 252 L HN 0.152 8.236 8.230 -0.063 0.108 0.431 253 L N -3.542 117.635 121.223 -0.078 0.000 2.093 253 L HA -0.310 4.081 4.340 0.086 0.000 0.208 253 L C 2.502 179.206 176.870 -0.277 0.000 1.085 253 L CA 2.522 57.336 54.840 -0.044 0.000 0.755 253 L CB -0.234 41.825 42.059 -0.001 0.000 0.904 253 L HN -0.720 7.461 8.230 -0.082 0.000 0.435 254 L N -1.243 119.679 121.223 -0.501 0.000 2.079 254 L HA -0.440 3.185 4.340 -1.192 0.000 0.210 254 L C 1.693 178.440 176.870 -0.205 0.000 1.081 254 L CA 3.006 57.488 54.840 -0.596 0.000 0.752 254 L CB -0.213 41.608 42.059 -0.396 0.000 0.896 254 L HN -0.754 7.146 8.230 -0.375 0.105 0.433 255 D N -3.319 117.018 120.400 -0.104 0.000 2.182 255 D HA -0.199 4.424 4.640 -0.028 0.000 0.201 255 D C 2.009 178.334 176.300 0.041 0.000 0.986 255 D CA 2.766 56.752 54.000 -0.024 0.000 0.847 255 D CB -0.030 40.759 40.800 -0.019 0.000 0.942 255 D HN -0.331 7.859 8.370 -0.124 0.106 0.467 256 T N 0.821 115.434 114.554 0.099 0.000 2.684 256 T HA -0.242 4.176 4.350 0.114 0.000 0.267 256 T C 1.095 175.896 174.700 0.168 0.000 1.036 256 T CA 2.077 64.274 62.100 0.160 0.000 1.148 256 T CB 0.295 69.309 68.868 0.243 0.000 0.863 256 T HN -0.710 7.444 8.240 0.075 0.131 0.436 257 G N 0.554 109.556 108.800 0.337 0.000 2.314 257 G HA2 -0.441 3.786 3.960 0.446 0.000 0.292 257 G HA3 -0.441 3.603 3.960 0.139 0.000 0.292 257 G C -1.546 173.389 174.900 0.058 0.000 1.059 257 G CA 0.479 45.737 45.100 0.263 0.000 0.982 257 G HN -0.276 8.317 8.290 0.505 0.000 0.505 258 K N -1.954 118.395 120.400 -0.086 0.000 2.482 258 K HA 0.206 4.356 4.320 -0.284 0.000 0.257 258 K C -1.717 174.559 176.600 -0.539 0.000 0.969 258 K CA -2.091 53.987 56.287 -0.348 0.000 0.842 258 K CB 3.661 35.835 32.500 -0.544 0.000 1.359 258 K HN -0.334 7.949 8.250 0.056 0.000 0.441 259 E N 0.968 120.915 120.200 -0.421 0.000 2.194 259 E HA -0.172 3.892 4.350 -0.478 0.000 0.284 259 E C 0.491 176.930 176.600 -0.267 0.000 1.035 259 E CA 0.725 56.906 56.400 -0.365 0.000 0.836 259 E CB 0.001 29.565 29.700 -0.227 0.000 1.070 259 E HN 0.407 8.551 8.360 -0.361 0.000 0.401 260 G N 4.311 112.976 108.800 -0.224 0.000 2.213 260 G HA2 -0.358 3.588 3.960 -0.024 0.000 0.226 260 G HA3 -0.358 3.608 3.960 0.010 0.000 0.226 260 G C -0.502 174.443 174.900 0.076 0.000 0.992 260 G CA -0.314 44.763 45.100 -0.038 0.000 0.632 260 G HN 0.295 8.393 8.290 -0.320 0.000 0.511 261 A N 3.414 126.192 122.820 -0.069 0.000 2.540 261 A HA -0.123 4.490 4.320 0.168 -0.192 0.268 261 A C -1.488 176.191 177.584 0.157 0.000 1.061 261 A CA 0.940 53.012 52.037 0.059 0.000 0.821 261 A CB -0.611 18.407 19.000 0.029 0.000 0.970 261 A HN -0.654 7.242 8.150 -0.284 0.085 0.524 262 F N 1.097 121.106 119.950 0.098 0.000 2.532 262 F HA 0.907 5.594 4.527 0.071 -0.117 0.321 262 F C -2.651 173.221 175.800 0.119 0.000 1.089 262 F CA -2.957 55.085 58.000 0.071 0.000 0.926 262 F CB 3.331 42.329 39.000 -0.004 0.000 1.168 262 F HN 0.502 8.731 8.300 -0.118 0.000 0.459 263 M N 0.644 120.432 119.600 0.314 0.000 2.683 263 M HA 0.349 4.991 4.480 0.269 0.000 0.274 263 M C -2.621 173.888 176.300 0.349 0.000 1.272 263 M CA -0.581 54.879 55.300 0.268 0.000 0.833 263 M CB 4.902 37.580 32.600 0.130 0.000 1.708 263 M HN 0.773 9.168 8.290 0.347 0.103 0.463 264 V N -0.381 119.752 119.914 0.365 0.000 3.001 264 V HA 0.712 5.181 4.120 0.283 -0.179 0.314 264 V C -1.607 174.582 176.094 0.159 0.000 1.099 264 V CA -2.228 60.274 62.300 0.336 0.000 0.989 264 V CB 3.929 36.098 31.823 0.577 0.000 1.040 264 V HN 0.450 8.752 8.190 0.358 0.104 0.434 265 R N 2.287 122.852 120.500 0.108 0.000 2.564 265 R HA 0.378 4.784 4.340 -0.187 -0.178 0.284 265 R C -2.026 174.256 176.300 -0.031 0.000 1.031 265 R CA -2.190 53.881 56.100 -0.049 0.000 0.904 265 R CB 4.551 34.838 30.300 -0.021 0.000 1.199 265 R HN 0.885 9.151 8.270 0.182 0.113 0.443 266 D N 5.653 125.929 120.400 -0.206 0.000 2.417 266 D HA -0.015 4.682 4.640 0.094 0.000 0.250 266 D C -1.134 175.205 176.300 0.065 0.000 1.166 266 D CA 1.036 55.005 54.000 -0.052 0.000 0.881 266 D CB 0.730 41.431 40.800 -0.166 0.000 1.164 266 D HN -0.158 7.967 8.370 -0.409 0.000 0.467 267 S N 4.932 120.758 115.700 0.209 0.000 2.719 267 S HA 0.218 4.713 4.470 0.042 0.000 0.285 267 S C 0.272 174.966 174.600 0.157 0.000 1.137 267 S CA -1.457 56.823 58.200 0.133 0.000 1.012 267 S CB 1.293 64.575 63.200 0.137 0.000 1.134 267 S HN 0.250 8.807 8.310 0.411 0.000 0.544 268 R N 0.583 121.158 120.500 0.125 0.000 2.073 268 R HA -0.151 4.245 4.340 0.092 0.000 0.234 268 R C 0.259 176.646 176.300 0.144 0.000 1.134 268 R CA 2.246 58.414 56.100 0.113 0.000 0.952 268 R CB 0.132 30.487 30.300 0.092 0.000 0.850 268 R HN 0.404 8.738 8.270 0.106 0.000 0.433 269 T N 0.305 114.962 114.554 0.171 0.000 2.871 269 T HA 0.109 4.535 4.350 0.127 0.000 0.296 269 T C -0.537 174.282 174.700 0.198 0.000 0.998 269 T CA -1.613 60.584 62.100 0.160 0.000 1.162 269 T CB 0.191 69.151 68.868 0.153 0.000 0.947 269 T HN -0.258 8.096 8.240 0.190 0.000 0.536 270 P HA -0.078 4.496 4.420 0.257 0.000 0.225 270 P C -0.654 176.789 177.300 0.237 0.000 1.148 270 P CA 0.841 64.070 63.100 0.215 0.000 0.779 270 P CB 0.267 32.059 31.700 0.154 0.000 0.780 271 G N -3.794 105.093 108.800 0.145 0.000 4.637 271 G HA2 0.199 4.146 3.960 -0.021 0.000 0.294 271 G HA3 0.199 4.256 3.960 0.161 0.000 0.294 271 G C -1.704 173.164 174.900 -0.053 0.000 1.215 271 G CA -0.626 44.511 45.100 0.061 0.000 0.943 271 G HN -0.121 8.197 8.290 0.140 0.056 0.572 272 T N 0.102 114.559 114.554 -0.161 0.000 3.560 272 T HA 0.178 4.382 4.350 -0.242 0.000 0.256 272 T C -1.124 173.658 174.700 0.136 0.000 0.734 272 T CA -0.635 61.417 62.100 -0.079 0.000 1.407 272 T CB 1.293 70.210 68.868 0.083 0.000 0.933 272 T HN -0.812 7.396 8.240 -0.052 0.000 0.561 273 Y N 3.898 124.312 120.300 0.190 0.000 2.390 273 Y HA -0.135 4.605 4.550 0.146 -0.102 0.428 273 Y C 0.138 176.109 175.900 0.118 0.000 1.338 273 Y CA -1.027 57.175 58.100 0.170 0.000 1.977 273 Y CB 0.591 39.188 38.460 0.230 0.000 1.730 273 Y HN -0.212 7.447 8.280 -1.034 0.000 0.674 274 T N -0.025 114.675 114.554 0.243 0.000 2.879 274 T HA 0.263 4.650 4.350 0.062 0.000 0.290 274 T C -1.616 173.188 174.700 0.173 0.000 0.993 274 T CA -0.259 61.890 62.100 0.082 0.000 0.975 274 T CB 2.111 70.925 68.868 -0.089 0.000 0.981 274 T HN 0.495 8.819 8.240 0.310 0.102 0.439 275 V N 8.621 128.638 119.914 0.172 0.000 2.338 275 V HA 0.017 4.356 4.120 0.202 -0.098 0.255 275 V C -0.870 175.307 176.094 0.139 0.000 1.082 275 V CA -0.154 62.249 62.300 0.171 0.000 0.951 275 V CB -0.631 31.270 31.823 0.130 0.000 1.102 275 V HN 0.007 8.298 8.190 0.168 0.000 0.489 276 S N 9.567 125.358 115.700 0.151 0.000 2.405 276 S HA 0.044 4.527 4.470 -0.174 -0.118 0.291 276 S C -1.264 173.351 174.600 0.026 0.000 1.137 276 S CA 0.963 59.177 58.200 0.023 0.000 1.061 276 S CB 0.090 63.366 63.200 0.127 0.000 1.001 276 S HN 0.432 8.784 8.310 0.195 0.075 0.507 277 V N 7.069 126.941 119.914 -0.069 0.000 2.370 277 V HA 0.176 4.406 4.120 0.182 0.000 0.283 277 V C -1.871 174.267 176.094 0.074 0.000 1.023 277 V CA -0.394 61.954 62.300 0.080 0.000 0.857 277 V CB 1.176 33.102 31.823 0.171 0.000 0.985 277 V HN 1.220 9.145 8.190 -0.260 0.109 0.443 278 F N 9.432 129.372 119.950 -0.017 0.000 2.458 278 F HA 0.755 5.238 4.527 -0.075 0.000 0.336 278 F C -2.003 173.795 175.800 -0.003 0.000 1.114 278 F CA -2.936 55.042 58.000 -0.036 0.000 0.987 278 F CB 3.549 42.530 39.000 -0.031 0.000 1.130 278 F HN 1.023 9.362 8.300 0.230 0.098 0.458 279 T N 6.537 120.924 114.554 -0.278 0.000 3.193 279 T HA 0.261 4.074 4.350 -0.896 0.000 0.332 279 T C -1.642 172.952 174.700 -0.176 0.000 1.208 279 T CA -1.512 60.296 62.100 -0.486 0.000 1.080 279 T CB 2.143 70.898 68.868 -0.188 0.000 1.180 279 T HN -0.372 8.060 8.240 0.320 0.000 0.469 280 K N 7.089 127.363 120.400 -0.211 0.000 2.315 280 K HA -0.109 4.314 4.320 0.172 0.000 0.281 280 K C -1.181 175.424 176.600 0.008 0.000 1.086 280 K CA 1.097 57.395 56.287 0.018 0.000 1.042 280 K CB -0.490 32.007 32.500 -0.006 0.000 0.949 280 K HN 0.485 8.490 8.250 -0.408 0.000 0.450 281 A N 4.268 127.117 122.820 0.050 0.000 2.524 281 A HA 0.225 4.557 4.320 0.019 0.000 0.303 281 A C -2.491 175.118 177.584 0.042 0.000 1.195 281 A CA -0.830 51.227 52.037 0.032 0.000 0.651 281 A CB 2.132 21.146 19.000 0.025 0.000 1.323 281 A HN -0.207 7.999 8.150 0.094 0.000 0.479 282 I N -3.040 117.550 120.570 0.033 0.000 8.880 282 I HA -0.417 3.770 4.170 0.029 0.000 0.126 282 I C -0.969 175.164 176.117 0.027 0.000 1.837 282 I CA 0.608 61.927 61.300 0.032 0.000 2.080 282 I CB 0.375 38.397 38.000 0.036 0.000 3.865 282 I HN -0.139 8.088 8.210 0.029 0.000 0.182 283 I N 4.940 125.523 120.570 0.022 0.000 2.703 283 I HA -0.131 4.050 4.170 0.018 0.000 0.259 283 I C 0.822 176.949 176.117 0.017 0.000 1.151 283 I CA 1.553 62.863 61.300 0.018 0.000 1.470 283 I CB 0.528 38.537 38.000 0.015 0.000 1.112 283 I HN 0.001 8.223 8.210 0.021 0.000 0.437 284 S N -0.734 114.976 115.700 0.017 0.000 2.370 284 S HA -0.199 4.279 4.470 0.012 0.000 0.226 284 S C 0.380 174.989 174.600 0.014 0.000 1.033 284 S CA 1.597 59.806 58.200 0.015 0.000 1.011 284 S CB 0.294 63.503 63.200 0.015 0.000 0.852 284 S HN -0.354 7.967 8.310 0.019 0.000 0.457 285 E N -0.268 119.942 120.200 0.018 0.000 2.294 285 E HA 0.056 4.414 4.350 0.013 0.000 0.272 285 E C -2.262 174.354 176.600 0.027 0.000 0.896 285 E CA -0.267 56.144 56.400 0.017 0.000 0.802 285 E CB 1.747 31.455 29.700 0.013 0.000 1.267 285 E HN -0.391 7.976 8.360 0.022 0.006 0.406 286 N N 3.423 122.139 118.700 0.028 0.000 2.287 286 N HA 0.277 5.131 4.740 0.064 -0.076 0.289 286 N C -2.207 173.327 175.510 0.040 0.000 1.066 286 N CA -1.872 51.207 53.050 0.048 0.000 0.841 286 N CB 0.727 39.244 38.487 0.050 0.000 1.599 286 N HN -0.067 8.325 8.380 0.020 0.000 0.476 287 P HA 0.094 4.632 4.420 0.197 0.000 0.274 287 P C -1.774 175.563 177.300 0.062 0.000 1.231 287 P CA -0.022 63.152 63.100 0.124 0.000 0.790 287 P CB 1.573 33.339 31.700 0.110 0.000 0.951 288 C N 1.401 120.780 119.300 0.130 0.000 2.561 288 C HA 0.188 4.660 4.460 0.020 0.000 0.319 288 C C -1.601 173.443 174.990 0.090 0.000 1.198 288 C CA -1.846 57.213 59.018 0.068 0.000 1.665 288 C CB 2.481 30.257 27.740 0.060 0.000 2.258 288 C HN 0.095 8.468 8.230 0.239 0.000 0.493 289 I N 4.908 125.476 120.570 -0.004 0.000 2.339 289 I HA 0.218 4.375 4.170 -0.023 0.000 0.290 289 I C -0.911 175.046 176.117 -0.267 0.000 0.994 289 I CA -2.027 59.210 61.300 -0.104 0.000 1.191 289 I CB 0.363 38.303 38.000 -0.100 0.000 1.343 289 I HN 0.252 8.459 8.210 -0.005 0.000 0.458 290 K N 7.717 127.903 120.400 -0.358 0.000 2.211 290 K HA 0.258 4.333 4.320 -0.409 0.000 0.275 290 K C -1.523 174.552 176.600 -0.876 0.000 1.024 290 K CA -2.197 53.770 56.287 -0.533 0.000 0.887 290 K CB 1.537 33.796 32.500 -0.401 0.000 1.084 290 K HN 0.950 8.964 8.250 -0.223 0.102 0.463 291 H N 4.764 123.516 119.070 -0.530 0.000 2.638 291 H HA 0.445 5.013 4.556 -0.270 -0.174 0.303 291 H C -0.124 174.930 175.328 -0.457 0.000 1.034 291 H CA -1.134 54.686 56.048 -0.379 0.000 1.225 291 H CB 0.454 30.099 29.762 -0.197 0.000 1.394 291 H HN 0.550 8.578 8.280 -0.420 0.000 0.477 292 Y N 4.195 124.547 120.300 0.087 0.000 2.700 292 Y HA 0.065 4.662 4.550 0.079 0.000 0.333 292 Y C -0.531 175.435 175.900 0.111 0.000 1.036 292 Y CA -2.150 55.989 58.100 0.066 0.000 1.287 292 Y CB -1.031 37.423 38.460 -0.010 0.000 1.132 292 Y HN 0.388 8.600 8.280 -0.113 0.000 0.510 293 H N 4.735 123.882 119.070 0.129 0.000 3.034 293 H HA -0.163 4.448 4.556 0.091 0.000 0.324 293 H C 0.084 175.436 175.328 0.039 0.000 1.015 293 H CA 0.015 56.111 56.048 0.080 0.000 1.429 293 H CB 0.631 30.424 29.762 0.052 0.000 1.429 293 H HN 0.054 8.506 8.280 0.286 0.000 0.585 294 I N 6.233 126.991 120.570 0.314 0.000 2.587 294 I HA -0.268 3.917 4.170 0.026 0.000 0.284 294 I C -0.000 176.071 176.117 -0.076 0.000 1.134 294 I CA 0.752 62.101 61.300 0.082 0.000 1.410 294 I CB -0.689 37.362 38.000 0.085 0.000 1.392 294 I HN -0.165 8.350 8.210 0.509 0.000 0.545 295 K N 6.957 127.201 120.400 -0.261 0.000 2.412 295 K HA -0.139 4.021 4.320 -0.267 0.000 0.284 295 K C -0.764 175.748 176.600 -0.147 0.000 1.046 295 K CA -0.673 55.396 56.287 -0.363 0.000 0.999 295 K CB -0.105 31.811 32.500 -0.973 0.000 0.941 295 K HN -0.203 7.838 8.250 -0.348 0.000 0.474 296 E N 5.251 125.409 120.200 -0.069 0.000 2.028 296 E HA 0.285 4.861 4.350 0.037 -0.204 0.266 296 E C -0.180 176.423 176.600 0.004 0.000 0.962 296 E CA -1.320 55.081 56.400 0.002 0.000 0.784 296 E CB 0.836 30.542 29.700 0.009 0.000 1.114 296 E HN 0.257 8.548 8.360 -0.116 0.000 0.414 297 T N 7.035 121.607 114.554 0.031 0.000 3.262 297 T HA 0.161 4.530 4.350 0.030 0.000 0.374 297 T C -0.370 174.307 174.700 -0.038 0.000 1.504 297 T CA -1.885 60.236 62.100 0.034 0.000 1.158 297 T CB -0.414 68.520 68.868 0.109 0.000 1.157 297 T HN 0.708 8.843 8.240 0.036 0.126 0.644 298 N N 7.874 126.547 118.700 -0.045 0.000 2.360 298 N HA -0.251 4.434 4.740 -0.093 0.000 0.292 298 N C -1.095 174.384 175.510 -0.052 0.000 1.330 298 N CA 1.114 54.129 53.050 -0.059 0.000 1.009 298 N CB -0.221 38.247 38.487 -0.032 0.000 1.419 298 N HN 0.206 8.570 8.380 -0.027 0.000 0.487 299 D N 5.673 126.030 120.400 -0.071 0.000 2.726 299 D HA 0.215 4.826 4.640 -0.048 0.000 0.241 299 D C -0.814 175.451 176.300 -0.058 0.000 1.150 299 D CA -0.677 53.286 54.000 -0.061 0.000 1.089 299 D CB 2.552 43.309 40.800 -0.071 0.000 1.260 299 D HN -0.162 8.148 8.370 -0.100 0.000 0.637 300 S N -1.244 114.425 115.700 -0.053 0.000 2.279 300 S HA 0.344 4.791 4.470 -0.038 0.000 0.176 300 S C -1.107 173.468 174.600 -0.042 0.000 1.554 300 S CA -3.128 55.048 58.200 -0.041 0.000 1.242 300 S CB -0.426 62.756 63.200 -0.031 0.000 1.163 300 S HN 0.126 8.402 8.310 -0.056 0.000 0.449 301 P HA 0.257 4.647 4.420 -0.050 0.000 0.236 301 P C -1.734 175.513 177.300 -0.088 0.000 1.160 301 P CA -0.234 62.833 63.100 -0.055 0.000 0.688 301 P CB 0.953 32.633 31.700 -0.034 0.000 1.193 302 K N -3.521 116.819 120.400 -0.100 0.000 7.396 302 K HA -0.391 3.860 4.320 -0.115 0.000 0.647 302 K C -0.463 176.025 176.600 -0.187 0.000 2.584 302 K CA 1.409 57.619 56.287 -0.128 0.000 1.938 302 K CB -0.026 32.403 32.500 -0.117 0.000 1.962 302 K HN 0.053 8.259 8.250 -0.073 0.000 0.295 303 R N -3.365 116.973 120.500 -0.270 0.000 2.760 303 R HA 0.274 4.675 4.340 -0.171 -0.163 0.065 303 R C -0.324 175.824 176.300 -0.253 0.000 0.816 303 R CA 0.262 56.136 56.100 -0.377 0.000 2.689 303 R CB 2.114 31.989 30.300 -0.707 0.000 1.401 303 R HN -0.202 7.945 8.270 -0.205 0.000 0.503 304 Y N 1.852 122.245 120.300 0.155 0.000 2.313 304 Y HA 0.710 5.464 4.550 0.073 -0.160 0.332 304 Y C -1.145 174.959 175.900 0.340 0.000 1.071 304 Y CA -1.489 56.712 58.100 0.167 0.000 1.169 304 Y CB 0.796 39.342 38.460 0.144 0.000 1.192 304 Y HN -0.342 7.644 8.280 -0.490 0.000 0.487 305 Y N -0.990 119.494 120.300 0.306 0.000 2.661 305 Y HA 0.201 5.037 4.550 0.477 0.000 0.339 305 Y C -3.375 172.655 175.900 0.217 0.000 1.186 305 Y CA -0.393 57.887 58.100 0.300 0.000 1.137 305 Y CB 2.551 41.107 38.460 0.159 0.000 1.354 305 Y HN -0.165 8.190 8.280 0.126 0.000 0.469 306 V N -2.332 117.738 119.914 0.260 0.000 2.670 306 V HA 0.320 4.322 4.120 -0.197 0.000 0.258 306 V C -2.463 173.777 176.094 0.243 0.000 0.906 306 V CA -0.962 61.368 62.300 0.050 0.000 0.887 306 V CB 0.746 32.538 31.823 -0.052 0.000 1.059 306 V HN 0.381 8.909 8.190 0.563 0.000 0.484 307 A N 3.592 126.673 122.820 0.434 0.000 2.401 307 A HA 0.078 4.508 4.320 0.184 0.000 0.214 307 A C -0.536 177.184 177.584 0.226 0.000 2.838 307 A CA 0.380 52.599 52.037 0.303 0.000 1.503 307 A CB 0.682 19.913 19.000 0.385 0.000 0.428 307 A HN -0.199 8.380 8.150 0.715 0.000 0.519 308 E N -3.924 116.452 120.200 0.293 0.000 3.680 308 E HA -0.397 3.631 4.350 -0.537 0.000 0.309 308 E C -0.623 175.825 176.600 -0.252 0.000 0.793 308 E CA 1.416 57.744 56.400 -0.121 0.000 1.083 308 E CB -1.115 28.579 29.700 -0.010 0.000 1.548 308 E HN 0.367 9.175 8.360 0.746 0.000 0.456 309 K N -2.936 117.342 120.400 -0.202 0.000 2.065 309 K HA -0.110 3.903 4.320 -0.511 0.000 0.211 309 K C -0.191 175.957 176.600 -0.753 0.000 1.025 309 K CA 1.340 57.308 56.287 -0.533 0.000 0.948 309 K CB 0.625 32.782 32.500 -0.572 0.000 0.798 309 K HN -0.251 7.888 8.250 0.007 0.115 0.450 310 Y N -3.070 117.135 120.300 -0.158 0.000 2.487 310 Y HA 0.114 4.421 4.550 -0.404 0.000 0.337 310 Y C -0.924 174.657 175.900 -0.532 0.000 1.076 310 Y CA -1.215 56.640 58.100 -0.409 0.000 1.115 310 Y CB 2.083 40.208 38.460 -0.559 0.000 1.235 310 Y HN -0.331 7.944 8.280 -0.009 0.000 0.468 311 V N 0.167 119.716 119.914 -0.608 0.000 2.680 311 V HA 0.098 4.213 4.120 -0.158 -0.090 0.309 311 V C -1.250 174.362 176.094 -0.804 0.000 1.052 311 V CA -0.783 61.227 62.300 -0.484 0.000 0.908 311 V CB 2.526 34.185 31.823 -0.274 0.000 1.001 311 V HN -0.082 7.773 8.190 -0.558 0.000 0.431 312 F N 4.189 124.239 119.950 0.166 0.000 2.546 312 F HA 0.264 4.849 4.527 0.098 0.000 0.320 312 F C -0.625 175.280 175.800 0.174 0.000 1.076 312 F CA -1.385 56.709 58.000 0.156 0.000 0.928 312 F CB 3.372 42.490 39.000 0.198 0.000 1.189 312 F HN 0.976 9.316 8.300 0.243 0.106 0.465 313 D N -0.130 120.466 120.400 0.326 0.000 2.339 313 D HA -0.171 4.499 4.640 0.050 0.000 0.217 313 D C -1.211 175.379 176.300 0.482 0.000 1.050 313 D CA 0.076 54.219 54.000 0.239 0.000 0.856 313 D CB 0.684 41.565 40.800 0.134 0.000 0.922 313 D HN 0.431 8.999 8.370 0.330 0.000 0.518 314 S N -4.037 111.974 115.700 0.518 0.000 2.536 314 S HA 0.181 4.864 4.470 0.356 0.000 0.271 314 S C 0.470 175.194 174.600 0.206 0.000 1.134 314 S CA -2.692 55.719 58.200 0.351 0.000 0.897 314 S CB 2.610 65.955 63.200 0.242 0.000 1.094 314 S HN -0.904 7.643 8.310 0.512 0.070 0.473 315 I N 5.637 126.206 120.570 -0.003 0.000 2.163 315 I HA -0.126 4.000 4.170 -0.072 0.000 0.240 315 I C -0.203 175.802 176.117 -0.187 0.000 1.081 315 I CA 3.180 64.427 61.300 -0.088 0.000 1.353 315 I CB -3.226 34.760 38.000 -0.024 0.000 1.054 315 I HN 0.717 8.908 8.210 -0.032 0.000 0.407 316 P HA -0.276 3.860 4.420 -0.474 0.000 0.219 316 P C 1.876 179.024 177.300 -0.253 0.000 1.153 316 P CA 3.293 66.254 63.100 -0.232 0.000 0.865 316 P CB -0.779 30.903 31.700 -0.031 0.000 0.788 317 L N -4.449 116.677 121.223 -0.161 0.000 2.056 317 L HA -0.284 3.963 4.340 -0.155 0.000 0.207 317 L C 2.052 178.585 176.870 -0.561 0.000 1.078 317 L CA 3.042 57.739 54.840 -0.238 0.000 0.749 317 L CB -0.387 41.634 42.059 -0.063 0.000 0.901 317 L HN -0.888 7.282 8.230 -0.058 0.025 0.433 318 L N -0.842 120.002 121.223 -0.633 0.000 2.083 318 L HA -0.396 3.347 4.340 -0.994 0.000 0.209 318 L C 2.106 178.712 176.870 -0.440 0.000 1.083 318 L CA 3.018 57.492 54.840 -0.610 0.000 0.752 318 L CB -0.205 41.712 42.059 -0.236 0.000 0.899 318 L HN -0.155 7.747 8.230 -0.398 0.089 0.433 319 I N -2.545 117.692 120.570 -0.554 0.000 2.353 319 I HA -0.431 3.271 4.170 -0.780 0.000 0.248 319 I C 2.507 178.343 176.117 -0.469 0.000 1.119 319 I CA 2.080 62.964 61.300 -0.693 0.000 1.417 319 I CB -1.514 35.846 38.000 -1.068 0.000 1.078 319 I HN -0.321 7.441 8.210 -0.555 0.115 0.421 320 Q N -0.970 118.646 119.800 -0.306 0.000 2.083 320 Q HA -0.203 4.268 4.340 -0.068 -0.172 0.198 320 Q C 2.702 178.654 176.000 -0.081 0.000 0.969 320 Q CA 2.087 57.814 55.803 -0.126 0.000 0.838 320 Q CB -0.035 28.667 28.738 -0.059 0.000 0.900 320 Q HN -0.253 7.731 8.270 -0.327 0.089 0.436 321 Y N 0.374 120.517 120.300 -0.262 0.000 2.163 321 Y HA -0.399 4.055 4.550 -0.160 0.000 0.288 321 Y C 2.483 178.242 175.900 -0.235 0.000 1.136 321 Y CA 2.810 60.758 58.100 -0.254 0.000 1.147 321 Y CB -0.288 37.938 38.460 -0.389 0.000 0.987 321 Y HN 0.081 8.265 8.280 -0.161 0.000 0.509 322 H N -1.896 116.557 119.070 -1.027 0.000 2.491 322 H HA -0.180 3.637 4.556 -1.232 0.000 0.290 322 H C 1.118 176.089 175.328 -0.595 0.000 1.050 322 H CA 3.191 58.648 56.048 -0.985 0.000 1.309 322 H CB 0.023 29.297 29.762 -0.813 0.000 1.392 322 H HN -0.559 7.338 8.280 -0.638 0.000 0.554 323 Q N -3.576 115.999 119.800 -0.374 0.000 2.234 323 Q HA -0.336 3.804 4.340 -0.460 -0.076 0.206 323 Q C 0.330 175.947 176.000 -0.639 0.000 0.980 323 Q CA 3.139 58.693 55.803 -0.416 0.000 0.869 323 Q CB 0.569 29.178 28.738 -0.215 0.000 0.912 323 Q HN -0.510 7.416 8.270 -0.346 0.136 0.436 324 Y N -4.561 115.645 120.300 -0.157 0.000 2.327 324 Y HA -0.098 4.411 4.550 -0.069 0.000 0.133 324 Y C -0.644 175.187 175.900 -0.115 0.000 1.844 324 Y CA 0.813 58.855 58.100 -0.096 0.000 1.543 324 Y CB 1.271 39.699 38.460 -0.053 0.000 1.194 324 Y HN -0.796 7.416 8.280 -0.066 0.028 0.291 325 N N -0.413 118.382 118.700 0.158 0.000 1.012 325 N HA -0.365 4.422 4.740 0.077 0.000 0.141 325 N C -0.663 174.863 175.510 0.026 0.000 0.475 325 N CA 1.926 55.021 53.050 0.075 0.000 0.883 325 N CB -0.149 38.400 38.487 0.104 0.000 1.501 325 N HN 0.033 8.566 8.380 0.254 0.000 0.552 326 G N -1.043 107.768 108.800 0.019 0.000 2.413 326 G HA2 0.189 4.133 3.960 -0.028 0.000 0.285 326 G HA3 0.189 4.184 3.960 0.057 0.000 0.285 326 G C -2.594 172.333 174.900 0.046 0.000 1.337 326 G CA -0.383 44.727 45.100 0.016 0.000 1.324 326 G HN 0.004 8.339 8.290 0.075 0.000 0.611 327 G N -0.133 108.604 108.800 -0.104 0.000 3.108 327 G HA2 0.447 4.561 3.960 0.256 0.000 0.268 327 G HA3 0.447 3.902 3.960 -0.842 0.000 0.268 327 G C -0.026 174.982 174.900 0.180 0.000 1.361 327 G CA -1.053 43.999 45.100 -0.079 0.000 1.047 327 G HN -0.080 8.137 8.290 -0.123 0.000 0.540 328 G N -0.497 108.540 108.800 0.396 0.000 3.581 328 G HA2 0.141 4.171 3.960 0.116 0.000 0.255 328 G HA3 0.141 4.216 3.960 0.191 0.000 0.255 328 G C -1.046 173.866 174.900 0.020 0.000 1.121 328 G CA -0.068 45.149 45.100 0.195 0.000 1.739 328 G HN -0.019 8.654 8.290 0.637 0.000 0.646 329 L N 0.193 121.409 121.223 -0.011 0.000 2.365 329 L HA 0.281 4.401 4.340 -0.367 0.000 0.273 329 L C 0.712 177.524 176.870 -0.096 0.000 1.000 329 L CA -0.848 53.880 54.840 -0.186 0.000 0.819 329 L CB 3.095 45.019 42.059 -0.225 0.000 1.284 329 L HN -0.625 7.565 8.230 0.073 0.084 0.418 330 V N 4.251 124.110 119.914 -0.092 0.000 3.026 330 V HA -0.211 3.899 4.120 -0.017 0.000 0.265 330 V C -0.141 175.942 176.094 -0.018 0.000 1.121 330 V CA 2.352 64.640 62.300 -0.020 0.000 1.142 330 V CB 0.223 32.068 31.823 0.036 0.000 0.730 330 V HN 0.501 8.599 8.190 -0.154 0.000 0.503 331 T N -8.301 106.232 114.554 -0.035 0.000 3.192 331 T HA 0.084 4.412 4.350 -0.038 0.000 0.295 331 T C -1.306 173.357 174.700 -0.061 0.000 0.947 331 T CA -1.133 60.942 62.100 -0.042 0.000 0.916 331 T CB 0.910 69.753 68.868 -0.042 0.000 1.169 331 T HN -0.666 7.480 8.240 -0.052 0.062 0.540 332 R N -0.174 120.281 120.500 -0.076 0.000 2.022 332 R HA -0.429 3.862 4.340 -0.081 0.000 0.334 332 R C -1.151 175.054 176.300 -0.158 0.000 1.184 332 R CA 0.028 56.066 56.100 -0.104 0.000 1.126 332 R CB -0.500 29.745 30.300 -0.093 0.000 3.163 332 R HN -0.964 7.130 8.270 -0.071 0.134 0.498 333 L N -0.160 120.908 121.223 -0.258 0.000 2.742 333 L HA -0.379 3.876 4.340 -0.141 0.000 0.297 333 L C 1.193 177.946 176.870 -0.195 0.000 1.238 333 L CA 2.320 56.957 54.840 -0.337 0.000 0.895 333 L CB -0.748 40.755 42.059 -0.928 0.000 1.166 333 L HN 0.272 8.322 8.230 -0.300 0.000 0.494 334 R N 3.664 124.203 120.500 0.065 0.000 2.467 334 R HA 0.113 4.316 4.340 -0.227 0.000 0.253 334 R C -1.052 175.358 176.300 0.182 0.000 0.910 334 R CA 0.157 56.249 56.100 -0.012 0.000 1.167 334 R CB 3.117 33.389 30.300 -0.047 0.000 1.748 334 R HN 0.263 8.720 8.270 0.312 0.000 0.465 335 Y N 1.588 121.981 120.300 0.156 0.000 2.344 335 Y HA 0.427 4.977 4.550 0.000 0.000 0.328 335 Y C -2.877 172.878 175.900 -0.241 0.000 1.067 335 Y CA -2.941 55.163 58.100 0.007 0.000 1.247 335 Y CB 2.136 40.574 38.460 -0.037 0.000 1.113 335 Y HN -0.678 7.908 8.280 0.511 0.000 0.465 336 P HA 0.490 3.788 4.420 -2.125 -0.153 0.277 336 P C -1.418 175.602 177.300 -0.468 0.000 1.240 336 P CA -0.889 61.634 63.100 -0.963 0.000 0.798 336 P CB 1.335 32.757 31.700 -0.463 0.000 0.979 337 V N 0.609 120.304 119.914 -0.364 0.000 2.914 337 V HA 0.272 4.338 4.120 -0.089 0.000 0.314 337 V C -1.405 174.642 176.094 -0.078 0.000 1.084 337 V CA -1.571 60.654 62.300 -0.126 0.000 0.963 337 V CB 3.628 35.432 31.823 -0.032 0.000 1.025 337 V HN -0.187 7.698 8.190 -0.509 0.000 0.432 338 C N 2.256 121.528 119.300 -0.046 0.000 2.454 338 C HA 0.313 4.745 4.460 -0.047 0.000 0.336 338 C C 0.076 175.046 174.990 -0.032 0.000 1.189 338 C CA -2.231 56.762 59.018 -0.042 0.000 1.877 338 C CB 1.664 29.377 27.740 -0.044 0.000 2.348 338 C HN 0.187 8.397 8.230 -0.033 0.000 0.508 339 G N 0.000 108.775 108.800 -0.042 0.000 5.446 339 G HA2 0.000 nan 3.960 nan 0.000 0.244 339 G HA3 0.000 3.927 3.960 -0.056 0.000 0.244 339 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 339 G HN 0.000 8.259 8.290 -0.052 0.000 0.925