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 2k3k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEMLPNQTIY INNLNEKIKK EELKKSLYAI FSQFGQILDI VALKTLKMRG DATA SEQUENCE QAFVIFKEIG SASNALRTMQ GFPFYDKPMQ IAYSKSDSDI VAKIKGTFKE DATA SEQUENCE RPKK 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 1 M HA 0.000 4.496 4.480 0.027 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 E N 2.239 122.449 120.200 0.016 0.000 2.308 2 E HA 0.379 4.725 4.350 -0.007 0.000 0.275 2 E C -1.140 175.457 176.600 -0.004 0.000 0.890 2 E CA -0.357 56.040 56.400 -0.005 0.000 0.754 2 E CB 2.117 31.801 29.700 -0.028 0.000 1.207 2 E HN 0.065 8.442 8.360 0.028 0.000 0.426 3 M N 1.778 121.365 119.600 -0.022 0.000 2.198 3 M HA 0.032 4.558 4.480 0.077 0.000 0.315 3 M C -0.481 175.605 176.300 -0.357 0.000 1.134 3 M CA 0.420 55.669 55.300 -0.085 0.000 1.171 3 M CB 0.666 33.269 32.600 0.005 0.000 1.413 3 M HN 0.023 8.300 8.290 -0.022 0.000 0.467 4 L N 0.266 120.929 121.223 -0.933 0.000 2.346 4 L HA 0.395 4.487 4.340 -0.415 0.000 0.274 4 L C -2.146 174.327 176.870 -0.661 0.000 1.007 4 L CA -2.138 52.247 54.840 -0.759 0.000 0.818 4 L CB 0.534 42.147 42.059 -0.743 0.000 1.284 4 L HN -0.071 7.017 8.230 -1.904 0.000 0.424 5 P HA 0.026 4.360 4.420 -0.145 0.000 0.265 5 P C -1.655 175.589 177.300 -0.094 0.000 1.193 5 P CA 0.048 63.048 63.100 -0.166 0.000 0.765 5 P CB 0.439 32.078 31.700 -0.100 0.000 0.823 6 N N 2.600 121.303 118.700 0.005 0.000 2.504 6 N HA 0.023 4.804 4.740 0.069 0.000 0.268 6 N C -0.559 175.012 175.510 0.101 0.000 1.184 6 N CA -0.415 52.689 53.050 0.091 0.000 0.875 6 N CB 2.236 40.847 38.487 0.206 0.000 1.630 6 N HN 0.039 8.417 8.380 -0.003 0.000 0.486 7 Q N 1.169 121.034 119.800 0.109 0.000 2.437 7 Q HA -0.144 4.276 4.340 0.133 0.000 0.210 7 Q C -0.571 175.549 176.000 0.200 0.000 0.972 7 Q CA 1.813 57.699 55.803 0.137 0.000 0.903 7 Q CB 0.563 29.369 28.738 0.113 0.000 0.967 7 Q HN 0.690 9.018 8.270 0.095 0.000 0.486 8 T N -0.117 114.558 114.554 0.202 0.000 2.887 8 T HA 0.719 5.419 4.350 0.307 -0.166 0.288 8 T C -1.066 173.803 174.700 0.281 0.000 1.021 8 T CA -0.279 61.977 62.100 0.260 0.000 1.000 8 T CB 2.627 71.629 68.868 0.224 0.000 1.034 8 T HN -0.318 8.324 8.240 0.178 -0.295 0.467 9 I N -1.359 119.401 120.570 0.318 0.000 2.892 9 I HA 0.711 5.131 4.170 0.270 -0.088 0.306 9 I C -3.178 173.109 176.117 0.282 0.000 1.078 9 I CA -2.373 59.089 61.300 0.270 0.000 1.032 9 I CB 4.340 42.455 38.000 0.191 0.000 1.229 9 I HN 0.864 9.290 8.210 0.361 0.000 0.435 10 Y N 3.690 123.981 120.300 -0.016 0.000 2.391 10 Y HA 0.712 5.066 4.550 -0.570 -0.147 0.341 10 Y C -2.575 173.182 175.900 -0.238 0.000 0.965 10 Y CA -2.480 55.426 58.100 -0.324 0.000 1.067 10 Y CB 3.369 41.602 38.460 -0.378 0.000 1.199 10 Y HN 0.667 9.069 8.280 0.203 0.000 0.450 11 I N 6.311 126.401 120.570 -0.800 0.000 2.474 11 I HA 0.492 4.554 4.170 -0.442 -0.157 0.294 11 I C -1.361 174.237 176.117 -0.866 0.000 1.005 11 I CA -1.352 59.586 61.300 -0.604 0.000 1.113 11 I CB 2.823 40.618 38.000 -0.342 0.000 1.289 11 I HN 0.931 8.629 8.210 -0.853 0.000 0.436 12 N N 3.854 122.199 118.700 -0.592 0.000 2.217 12 N HA 0.197 4.752 4.740 -0.452 -0.086 0.239 12 N C -1.181 174.217 175.510 -0.187 0.000 1.330 12 N CA -0.015 52.756 53.050 -0.465 0.000 0.838 12 N CB 2.063 40.237 38.487 -0.522 0.000 1.287 12 N HN 0.746 8.880 8.380 -0.410 0.000 0.498 13 N N -0.523 118.108 118.700 -0.116 0.000 2.598 13 N HA 0.089 4.812 4.740 -0.029 0.000 0.295 13 N C -0.436 175.097 175.510 0.039 0.000 1.729 13 N CA -0.575 52.459 53.050 -0.027 0.000 0.877 13 N CB 0.761 39.244 38.487 -0.007 0.000 1.405 13 N HN -0.201 8.099 8.380 -0.134 0.000 0.491 14 L N 0.080 121.325 121.223 0.037 0.000 2.483 14 L HA -0.117 4.371 4.340 0.247 0.000 0.275 14 L C -0.409 176.488 176.870 0.045 0.000 1.220 14 L CA 0.505 55.411 54.840 0.111 0.000 0.833 14 L CB 0.678 42.783 42.059 0.077 0.000 1.102 14 L HN -0.478 7.637 8.230 -0.024 0.101 0.490 15 N N 1.190 119.902 118.700 0.020 0.000 2.452 15 N HA -0.159 4.572 4.740 -0.015 0.000 0.266 15 N C 0.855 176.300 175.510 -0.108 0.000 1.175 15 N CA 0.169 53.187 53.050 -0.055 0.000 0.945 15 N CB 0.267 38.700 38.487 -0.091 0.000 1.063 15 N HN 0.380 8.792 8.380 0.054 0.000 0.472 16 E N 7.714 127.876 120.200 -0.064 0.000 2.333 16 E HA -0.326 4.083 4.350 -0.053 -0.090 0.198 16 E C 1.396 177.949 176.600 -0.077 0.000 1.007 16 E CA 2.600 58.965 56.400 -0.057 0.000 0.845 16 E CB -1.029 28.653 29.700 -0.030 0.000 0.766 16 E HN 0.689 9.025 8.360 -0.040 0.000 0.507 17 K N -0.719 119.620 120.400 -0.102 0.000 2.209 17 K HA -0.173 4.104 4.320 -0.072 0.000 0.204 17 K C 1.086 177.604 176.600 -0.138 0.000 1.048 17 K CA 2.051 58.275 56.287 -0.105 0.000 0.940 17 K CB -0.098 32.342 32.500 -0.099 0.000 0.729 17 K HN -0.140 8.349 8.250 -0.106 -0.303 0.451 18 I N 1.455 121.894 120.570 -0.217 0.000 2.587 18 I HA -0.144 4.041 4.170 -0.251 -0.166 0.284 18 I C 0.213 176.257 176.117 -0.121 0.000 1.134 18 I CA -0.709 60.439 61.300 -0.254 0.000 1.410 18 I CB -1.942 35.776 38.000 -0.471 0.000 1.392 18 I HN -0.412 7.616 8.210 -0.245 0.036 0.545 19 K N 8.069 128.422 120.400 -0.079 0.000 2.187 19 K HA -0.096 4.205 4.320 -0.031 0.000 0.247 19 K C 0.961 177.554 176.600 -0.012 0.000 1.019 19 K CA 0.036 56.303 56.287 -0.035 0.000 0.893 19 K CB 0.653 33.140 32.500 -0.023 0.000 1.025 19 K HN 0.494 9.094 8.250 -0.087 -0.403 0.500 20 K N 2.000 122.403 120.400 0.005 0.000 2.032 20 K HA -0.451 3.887 4.320 0.030 0.000 0.209 20 K C 1.987 178.604 176.600 0.028 0.000 1.048 20 K CA 4.619 60.919 56.287 0.022 0.000 0.927 20 K CB -0.228 32.286 32.500 0.023 0.000 0.712 20 K HN 0.498 8.749 8.250 0.002 0.000 0.441 21 E N -1.496 118.716 120.200 0.019 0.000 2.077 21 E HA -0.275 4.087 4.350 0.020 0.000 0.193 21 E C 1.905 178.529 176.600 0.039 0.000 0.989 21 E CA 3.521 59.934 56.400 0.022 0.000 0.800 21 E CB -0.507 29.199 29.700 0.011 0.000 0.746 21 E HN 0.479 8.845 8.360 0.011 0.000 0.452 22 E N -0.806 119.415 120.200 0.035 0.000 2.072 22 E HA -0.268 4.124 4.350 0.070 0.000 0.191 22 E C 2.463 179.132 176.600 0.115 0.000 0.985 22 E CA 2.716 59.151 56.400 0.059 0.000 0.801 22 E CB -0.405 29.302 29.700 0.012 0.000 0.750 22 E HN 0.131 8.416 8.360 0.015 0.083 0.452 23 L N 1.695 122.980 121.223 0.102 0.000 2.012 23 L HA -0.190 4.319 4.340 0.281 0.000 0.210 23 L C 1.550 178.522 176.870 0.170 0.000 1.073 23 L CA 3.243 58.186 54.840 0.172 0.000 0.748 23 L CB -0.655 41.473 42.059 0.114 0.000 0.891 23 L HN 0.438 8.699 8.230 0.052 0.000 0.431 24 K N -0.975 119.491 120.400 0.110 0.000 2.026 24 K HA -0.449 3.927 4.320 0.094 0.000 0.208 24 K C 2.163 178.846 176.600 0.139 0.000 1.048 24 K CA 3.878 60.223 56.287 0.096 0.000 0.929 24 K CB -0.167 32.361 32.500 0.047 0.000 0.713 24 K HN 0.242 8.435 8.250 0.082 0.107 0.439 25 K N -1.392 119.085 120.400 0.129 0.000 2.026 25 K HA -0.345 4.082 4.320 0.178 0.000 0.208 25 K C 2.628 179.360 176.600 0.220 0.000 1.048 25 K CA 3.497 59.881 56.287 0.161 0.000 0.929 25 K CB -0.010 32.556 32.500 0.110 0.000 0.713 25 K HN 0.141 8.451 8.250 0.099 0.000 0.439 26 S N 0.272 116.096 115.700 0.206 0.000 2.383 26 S HA -0.278 4.269 4.470 0.128 0.000 0.227 26 S C 2.119 176.999 174.600 0.466 0.000 1.026 26 S CA 3.659 61.979 58.200 0.201 0.000 0.981 26 S CB -0.485 62.664 63.200 -0.086 0.000 0.818 26 S HN 0.134 8.557 8.310 0.189 0.000 0.472 27 L N 2.450 123.943 121.223 0.450 0.000 2.017 27 L HA -0.404 4.150 4.340 0.358 0.000 0.208 27 L C 1.642 178.688 176.870 0.295 0.000 1.073 27 L CA 3.187 58.212 54.840 0.309 0.000 0.745 27 L CB -0.289 41.813 42.059 0.070 0.000 0.894 27 L HN -0.072 8.377 8.230 0.364 0.000 0.432 28 Y N -0.420 119.953 120.300 0.122 0.000 2.224 28 Y HA -0.387 4.186 4.550 0.038 0.000 0.289 28 Y C 1.212 177.171 175.900 0.098 0.000 1.146 28 Y CA 2.649 60.793 58.100 0.074 0.000 1.182 28 Y CB 0.212 38.696 38.460 0.040 0.000 0.983 28 Y HN -0.183 8.304 8.280 0.345 0.000 0.524 29 A N -1.557 121.353 122.820 0.151 0.000 1.898 29 A HA -0.204 4.100 4.320 -0.027 0.000 0.216 29 A C 0.626 178.238 177.584 0.048 0.000 1.181 29 A CA 2.345 54.421 52.037 0.065 0.000 0.620 29 A CB 0.422 19.499 19.000 0.128 0.000 0.819 29 A HN 0.179 8.390 8.150 0.279 0.107 0.442 30 I N -6.110 114.587 120.570 0.211 0.000 3.570 30 I HA -0.034 4.182 4.170 0.076 0.000 0.270 30 I C 1.920 178.220 176.117 0.304 0.000 1.162 30 I CA 1.805 63.251 61.300 0.243 0.000 1.413 30 I CB 1.228 39.476 38.000 0.413 0.000 1.437 30 I HN -0.173 8.240 8.210 0.338 0.000 0.457 31 F N 1.735 121.812 119.950 0.212 0.000 2.216 31 F HA -0.320 4.447 4.527 0.400 0.000 0.300 31 F C 2.095 178.064 175.800 0.280 0.000 1.085 31 F CA 3.976 62.152 58.000 0.293 0.000 1.326 31 F CB -0.548 38.602 39.000 0.251 0.000 1.027 31 F HN -0.296 8.430 8.300 0.710 0.000 0.497 32 S N -0.700 115.122 115.700 0.204 0.000 2.419 32 S HA -0.291 4.277 4.470 0.072 -0.055 0.233 32 S C 1.901 176.473 174.600 -0.045 0.000 1.016 32 S CA 3.928 62.137 58.200 0.016 0.000 0.974 32 S CB -0.413 62.667 63.200 -0.199 0.000 0.786 32 S HN -0.228 8.182 8.310 0.167 0.000 0.492 33 Q N -0.414 119.274 119.800 -0.186 0.000 2.439 33 Q HA -0.156 3.988 4.340 -0.327 0.000 0.211 33 Q C 0.974 176.615 176.000 -0.598 0.000 0.978 33 Q CA 1.763 57.293 55.803 -0.455 0.000 0.897 33 Q CB -0.495 27.828 28.738 -0.691 0.000 0.956 33 Q HN -0.234 7.808 8.270 -0.128 0.150 0.483 34 F N -3.650 116.298 119.950 -0.002 0.000 2.654 34 F HA 0.132 4.615 4.527 -0.075 0.000 0.303 34 F C -1.061 174.766 175.800 0.045 0.000 1.099 34 F CA -0.262 57.709 58.000 -0.048 0.000 1.270 34 F CB 0.786 39.666 39.000 -0.200 0.000 1.024 34 F HN -0.432 7.738 8.300 0.084 0.180 0.548 35 G N -3.755 105.235 108.800 0.316 0.000 4.511 35 G HA2 -0.131 3.942 3.960 0.188 0.000 0.220 35 G HA3 -0.131 4.044 3.960 0.359 0.000 0.220 35 G C -1.705 173.444 174.900 0.415 0.000 0.733 35 G CA 0.470 45.782 45.100 0.353 0.000 0.897 35 G HN -0.634 7.634 8.290 0.219 0.153 0.691 36 Q N -0.405 119.545 119.800 0.250 0.000 2.951 36 Q HA -0.478 3.896 4.340 -0.040 -0.057 0.101 36 Q C -1.604 174.292 176.000 -0.173 0.000 1.562 36 Q CA 0.499 56.325 55.803 0.038 0.000 0.418 36 Q CB -0.584 28.174 28.738 0.035 0.000 0.625 36 Q HN -0.083 8.204 8.270 0.217 0.114 0.320 37 I N 3.116 123.394 120.570 -0.485 0.000 2.836 37 I HA -0.344 3.012 4.170 -1.356 0.000 0.285 37 I C -0.404 175.566 176.117 -0.244 0.000 1.174 37 I CA 1.937 62.816 61.300 -0.701 0.000 1.405 37 I CB 0.281 37.975 38.000 -0.510 0.000 1.385 37 I HN -0.061 7.963 8.210 -0.310 0.000 0.594 38 L N 4.038 125.156 121.223 -0.174 0.000 2.624 38 L HA 0.299 4.626 4.340 -0.023 0.000 0.222 38 L C -0.793 176.062 176.870 -0.026 0.000 1.046 38 L CA 0.664 55.478 54.840 -0.044 0.000 0.872 38 L CB 2.878 44.943 42.059 0.009 0.000 1.190 38 L HN 0.827 8.801 8.230 -0.247 0.107 0.487 39 D N -3.814 116.568 120.400 -0.031 0.000 2.622 39 D HA 0.209 4.847 4.640 -0.005 0.000 0.255 39 D C -2.443 173.863 176.300 0.011 0.000 1.246 39 D CA -0.112 53.888 54.000 -0.001 0.000 0.795 39 D CB 3.818 44.628 40.800 0.018 0.000 1.369 39 D HN -0.347 7.891 8.370 -0.060 0.096 0.425 40 I N -0.239 120.349 120.570 0.029 0.000 2.686 40 I HA 0.378 4.708 4.170 0.069 -0.119 0.295 40 I C -1.084 175.078 176.117 0.075 0.000 1.114 40 I CA -1.191 60.140 61.300 0.051 0.000 1.038 40 I CB 3.669 41.689 38.000 0.033 0.000 1.238 40 I HN -0.014 8.210 8.210 0.025 0.000 0.420 41 V N 5.458 125.446 119.914 0.123 0.000 2.532 41 V HA 0.265 4.443 4.120 0.097 0.000 0.294 41 V C -2.162 174.039 176.094 0.178 0.000 1.036 41 V CA -0.594 61.791 62.300 0.142 0.000 0.876 41 V CB 2.496 34.410 31.823 0.150 0.000 1.012 41 V HN 1.024 9.306 8.190 0.153 0.000 0.432 42 A N 6.044 128.938 122.820 0.124 0.000 2.583 42 A HA 0.383 4.792 4.320 0.148 0.000 0.289 42 A C -2.962 174.673 177.584 0.084 0.000 1.151 42 A CA -1.422 50.682 52.037 0.112 0.000 0.695 42 A CB 3.032 22.079 19.000 0.079 0.000 1.290 42 A HN -0.009 8.197 8.150 0.094 0.000 0.419 43 L N -3.235 118.030 121.223 0.070 0.000 2.465 43 L HA 0.367 4.734 4.340 0.044 0.000 0.257 43 L C -1.051 175.840 176.870 0.034 0.000 0.988 43 L CA -0.739 54.131 54.840 0.051 0.000 0.827 43 L CB 4.229 46.323 42.059 0.059 0.000 1.397 43 L HN -0.314 7.957 8.230 0.068 0.000 0.410 44 K N -0.089 120.325 120.400 0.023 0.000 2.365 44 K HA -0.153 4.171 4.320 0.007 0.000 0.199 44 K C -0.327 176.280 176.600 0.011 0.000 1.045 44 K CA 1.801 58.095 56.287 0.012 0.000 0.962 44 K CB 0.314 32.819 32.500 0.007 0.000 0.759 44 K HN 0.171 8.434 8.250 0.023 0.000 0.469 45 T N -1.706 112.859 114.554 0.018 0.000 2.926 45 T HA -0.092 4.265 4.350 0.011 0.000 0.307 45 T C 1.032 175.744 174.700 0.019 0.000 1.059 45 T CA -0.103 62.007 62.100 0.017 0.000 1.122 45 T CB 0.595 69.476 68.868 0.022 0.000 0.972 45 T HN -0.567 7.639 8.240 0.024 0.048 0.545 46 L N 3.532 124.764 121.223 0.014 0.000 2.079 46 L HA -0.320 4.024 4.340 0.007 0.000 0.210 46 L C 1.175 178.060 176.870 0.025 0.000 1.081 46 L CA 3.660 58.507 54.840 0.013 0.000 0.752 46 L CB -0.283 41.781 42.059 0.008 0.000 0.896 46 L HN 0.335 8.572 8.230 0.011 0.000 0.433 47 K N -4.095 116.326 120.400 0.035 0.000 2.442 47 K HA -0.239 4.112 4.320 0.052 0.000 0.199 47 K C 0.533 177.179 176.600 0.077 0.000 1.044 47 K CA 2.060 58.379 56.287 0.055 0.000 0.941 47 K CB -0.731 31.802 32.500 0.056 0.000 0.759 47 K HN -0.116 8.140 8.250 0.030 0.012 0.472 48 M N -3.832 115.807 119.600 0.066 0.000 2.848 48 M HA 0.359 5.031 4.480 0.089 -0.137 0.420 48 M C -0.328 175.998 176.300 0.043 0.000 1.304 48 M CA -1.571 53.775 55.300 0.078 0.000 0.844 48 M CB 0.553 33.218 32.600 0.109 0.000 1.451 48 M HN -0.350 7.793 8.290 0.049 0.175 0.511 49 R N 1.404 121.917 120.500 0.021 0.000 2.156 49 R HA 0.145 4.483 4.340 -0.002 0.000 0.207 49 R C 2.316 178.608 176.300 -0.013 0.000 1.040 49 R CA 3.149 59.248 56.100 -0.002 0.000 1.013 49 R CB 0.991 31.285 30.300 -0.011 0.000 0.931 49 R HN -0.145 8.101 8.270 0.024 0.039 0.465 50 G N -2.183 106.611 108.800 -0.010 0.000 3.088 50 G HA2 -0.010 4.111 3.960 -0.020 0.000 0.217 50 G HA3 -0.010 3.939 3.960 -0.017 0.000 0.217 50 G C -1.915 172.952 174.900 -0.055 0.000 1.159 50 G CA -0.091 44.996 45.100 -0.022 0.000 0.760 50 G HN -0.516 7.776 8.290 0.002 0.000 0.550 51 Q N -1.998 117.772 119.800 -0.051 0.000 2.397 51 Q HA 0.851 5.223 4.340 -0.265 -0.191 0.275 51 Q C -2.262 173.692 176.000 -0.076 0.000 1.090 51 Q CA -1.326 54.407 55.803 -0.117 0.000 0.809 51 Q CB 4.257 32.999 28.738 0.007 0.000 1.362 51 Q HN -0.727 7.475 8.270 -0.010 0.062 0.431 52 A N -0.759 121.949 122.820 -0.187 0.000 2.610 52 A HA 0.657 5.137 4.320 0.099 -0.100 0.291 52 A C -2.990 174.496 177.584 -0.162 0.000 1.086 52 A CA -0.861 51.143 52.037 -0.056 0.000 0.677 52 A CB 3.678 22.652 19.000 -0.042 0.000 1.278 52 A HN 0.715 8.609 8.150 -0.427 0.000 0.414 53 F N -2.949 117.070 119.950 0.117 0.000 2.577 53 F HA 0.988 5.799 4.527 0.185 -0.173 0.318 53 F C -1.521 174.330 175.800 0.085 0.000 1.065 53 F CA -1.088 56.998 58.000 0.145 0.000 0.929 53 F CB 5.178 44.271 39.000 0.154 0.000 1.237 53 F HN 0.654 9.147 8.300 0.322 0.000 0.468 54 V N 0.677 120.775 119.914 0.308 0.000 2.891 54 V HA 0.528 4.867 4.120 0.159 -0.123 0.304 54 V C -2.723 173.553 176.094 0.303 0.000 1.171 54 V CA -1.438 60.989 62.300 0.213 0.000 0.943 54 V CB 4.409 36.296 31.823 0.106 0.000 1.037 54 V HN 0.600 9.010 8.190 0.368 0.000 0.427 55 I N 7.208 127.898 120.570 0.200 0.000 2.412 55 I HA 0.600 5.101 4.170 0.292 -0.156 0.296 55 I C -1.256 174.959 176.117 0.164 0.000 0.987 55 I CA -1.644 59.784 61.300 0.214 0.000 1.180 55 I CB 1.731 39.803 38.000 0.121 0.000 1.340 55 I HN 0.884 9.039 8.210 0.096 0.113 0.455 56 F N 5.410 125.416 119.950 0.094 0.000 2.618 56 F HA 0.356 4.999 4.527 0.096 -0.059 0.332 56 F C -0.069 175.772 175.800 0.068 0.000 1.061 56 F CA -0.893 57.160 58.000 0.089 0.000 0.974 56 F CB 4.074 43.133 39.000 0.098 0.000 1.310 56 F HN 0.372 8.917 8.300 0.408 0.000 0.491 57 K N 0.691 121.248 120.400 0.262 0.000 2.020 57 K HA -0.299 4.083 4.320 0.103 0.000 0.212 57 K C -0.054 176.631 176.600 0.141 0.000 1.050 57 K CA 2.866 59.248 56.287 0.157 0.000 0.929 57 K CB 0.363 32.950 32.500 0.144 0.000 0.714 57 K HN 0.553 8.988 8.250 0.307 0.000 0.443 58 E N -6.945 113.350 120.200 0.159 0.000 2.413 58 E HA 0.193 4.595 4.350 0.086 0.000 0.277 58 E C -0.236 176.416 176.600 0.087 0.000 0.958 58 E CA -1.322 55.138 56.400 0.099 0.000 0.779 58 E CB 3.546 33.286 29.700 0.067 0.000 1.278 58 E HN -0.708 7.784 8.360 0.221 0.000 0.456 59 I N -0.678 119.923 120.570 0.050 0.000 2.361 59 I HA -0.093 4.100 4.170 0.038 0.000 0.251 59 I C 1.125 177.230 176.117 -0.020 0.000 1.133 59 I CA 2.884 64.197 61.300 0.022 0.000 1.413 59 I CB -0.060 37.947 38.000 0.012 0.000 1.073 59 I HN 0.481 8.718 8.210 0.045 0.000 0.424 60 G N -1.094 107.696 108.800 -0.017 0.000 2.403 60 G HA2 -0.202 3.724 3.960 -0.056 0.000 0.216 60 G HA3 -0.202 3.743 3.960 -0.025 0.000 0.216 60 G C 1.564 176.432 174.900 -0.054 0.000 1.154 60 G CA 2.329 47.406 45.100 -0.038 0.000 0.784 60 G HN 0.238 8.515 8.290 0.002 0.014 0.538 61 S N 2.849 118.536 115.700 -0.022 0.000 2.368 61 S HA -0.338 4.116 4.470 -0.027 0.000 0.224 61 S C 1.844 176.296 174.600 -0.246 0.000 1.029 61 S CA 3.403 61.587 58.200 -0.027 0.000 0.988 61 S CB -1.028 62.245 63.200 0.121 0.000 0.838 61 S HN -0.405 7.833 8.310 0.016 0.082 0.462 62 A N 2.033 124.699 122.820 -0.257 0.000 1.883 62 A HA -0.380 3.218 4.320 -1.203 0.000 0.217 62 A C 1.898 179.265 177.584 -0.361 0.000 1.186 62 A CA 3.210 54.959 52.037 -0.481 0.000 0.624 62 A CB -0.781 18.156 19.000 -0.105 0.000 0.822 62 A HN 0.470 8.583 8.150 -0.062 0.000 0.444 63 S N -1.141 114.440 115.700 -0.198 0.000 2.370 63 S HA -0.407 3.981 4.470 -0.136 0.000 0.226 63 S C 2.030 176.521 174.600 -0.180 0.000 1.033 63 S CA 4.849 62.954 58.200 -0.158 0.000 1.011 63 S CB -0.340 62.784 63.200 -0.126 0.000 0.852 63 S HN -0.139 8.084 8.310 -0.146 0.000 0.457 64 N N 1.608 120.198 118.700 -0.182 0.000 2.084 64 N HA -0.301 4.355 4.740 -0.140 0.000 0.190 64 N C 1.766 177.134 175.510 -0.237 0.000 1.030 64 N CA 3.268 56.222 53.050 -0.161 0.000 0.849 64 N CB -0.077 38.356 38.487 -0.089 0.000 1.012 64 N HN -0.096 8.184 8.380 -0.167 0.000 0.423 65 A N 0.676 123.298 122.820 -0.330 0.000 1.865 65 A HA -0.370 3.746 4.320 -0.339 0.000 0.217 65 A C 1.692 179.031 177.584 -0.408 0.000 1.191 65 A CA 3.372 55.163 52.037 -0.410 0.000 0.623 65 A CB -0.539 18.047 19.000 -0.691 0.000 0.826 65 A HN 0.036 7.952 8.150 -0.390 0.000 0.444 66 L N -0.843 120.208 121.223 -0.286 0.000 1.956 66 L HA -0.510 3.791 4.340 -0.064 0.000 0.216 66 L C 1.786 178.552 176.870 -0.174 0.000 1.073 66 L CA 3.312 58.065 54.840 -0.146 0.000 0.762 66 L CB -0.168 41.848 42.059 -0.071 0.000 0.889 66 L HN 0.122 8.149 8.230 -0.338 0.000 0.433 67 R N -2.292 118.103 120.500 -0.174 0.000 2.096 67 R HA -0.303 3.976 4.340 -0.103 0.000 0.235 67 R C 2.235 178.407 176.300 -0.212 0.000 1.127 67 R CA 2.750 58.761 56.100 -0.149 0.000 0.968 67 R CB -0.062 30.164 30.300 -0.123 0.000 0.861 67 R HN 0.106 8.273 8.270 -0.173 0.000 0.440 68 T N 0.426 114.782 114.554 -0.330 0.000 2.777 68 T HA -0.262 3.883 4.350 -0.341 0.000 0.266 68 T C 1.253 175.631 174.700 -0.536 0.000 1.040 68 T CA 3.778 65.594 62.100 -0.473 0.000 1.141 68 T CB 0.152 68.585 68.868 -0.724 0.000 0.868 68 T HN 0.018 8.057 8.240 -0.335 0.000 0.444 69 M N -1.731 117.509 119.600 -0.599 0.000 2.541 69 M HA 0.156 4.266 4.480 -0.617 0.000 0.252 69 M C 0.011 176.209 176.300 -0.170 0.000 1.125 69 M CA -1.548 53.412 55.300 -0.566 0.000 1.091 69 M CB -0.333 31.641 32.600 -1.042 0.000 1.420 69 M HN -0.181 7.751 8.290 -0.596 0.000 0.486 70 Q N 0.328 120.051 119.800 -0.128 0.000 2.269 70 Q HA -0.347 3.986 4.340 -0.013 0.000 0.300 70 Q C 0.993 176.998 176.000 0.008 0.000 1.070 70 Q CA 1.993 57.773 55.803 -0.038 0.000 0.957 70 Q CB -0.337 28.374 28.738 -0.045 0.000 1.131 70 Q HN -0.387 7.733 8.270 -0.189 0.037 0.377 71 G N 5.881 114.703 108.800 0.037 0.000 2.189 71 G HA2 -0.431 3.651 3.960 0.033 0.000 0.267 71 G HA3 -0.431 3.542 3.960 0.021 0.000 0.267 71 G C -0.573 174.370 174.900 0.071 0.000 0.975 71 G CA 0.350 45.475 45.100 0.041 0.000 0.644 71 G HN 0.150 8.373 8.290 0.034 0.088 0.537 72 F N 2.853 122.777 119.950 -0.043 0.000 2.529 72 F HA 0.114 4.618 4.527 -0.037 0.000 0.365 72 F C -1.926 173.909 175.800 0.058 0.000 1.102 72 F CA -1.960 56.024 58.000 -0.027 0.000 1.271 72 F CB 1.935 40.879 39.000 -0.094 0.000 1.120 72 F HN -0.344 7.900 8.300 0.203 0.179 0.579 73 P HA 0.100 4.653 4.420 -0.060 -0.168 0.237 73 P C -1.310 175.905 177.300 -0.142 0.000 1.788 73 P CA -0.590 62.332 63.100 -0.297 0.000 1.061 73 P CB -1.578 29.914 31.700 -0.346 0.000 1.967 74 F N 2.694 122.701 119.950 0.096 0.000 2.293 74 F HA -0.287 4.462 4.527 0.370 0.000 0.300 74 F C -0.897 174.737 175.800 -0.276 0.000 1.086 74 F CA 2.032 60.134 58.000 0.170 0.000 1.375 74 F CB 1.007 40.200 39.000 0.323 0.000 1.045 74 F HN -0.057 8.471 8.300 0.443 0.038 0.516 75 Y N -4.105 116.283 120.300 0.147 0.000 3.071 75 Y HA 0.069 4.594 4.550 -0.040 0.000 0.301 75 Y C -0.083 175.826 175.900 0.014 0.000 1.657 75 Y CA -0.863 57.244 58.100 0.012 0.000 1.078 75 Y CB 1.412 39.870 38.460 -0.004 0.000 1.465 75 Y HN -0.901 7.518 8.280 0.288 0.034 0.496 76 D N 1.013 121.533 120.400 0.199 0.000 2.368 76 D HA -0.086 4.586 4.640 0.053 0.000 0.250 76 D C -1.166 175.180 176.300 0.076 0.000 1.142 76 D CA 1.110 55.165 54.000 0.091 0.000 0.925 76 D CB -0.742 40.098 40.800 0.067 0.000 0.896 76 D HN 0.213 8.739 8.370 0.260 0.000 0.525 77 K N -1.615 118.853 120.400 0.112 0.000 2.468 77 K HA 0.399 4.750 4.320 0.051 0.000 0.252 77 K C -2.784 173.876 176.600 0.099 0.000 0.932 77 K CA -3.164 53.176 56.287 0.087 0.000 0.794 77 K CB 2.980 35.535 32.500 0.091 0.000 1.241 77 K HN -0.538 7.671 8.250 0.164 0.139 0.428 78 P HA -0.095 4.510 4.420 0.044 -0.158 0.271 78 P C -0.470 176.882 177.300 0.087 0.000 1.220 78 P CA -0.395 62.736 63.100 0.052 0.000 0.768 78 P CB 0.379 32.087 31.700 0.015 0.000 0.848 79 M N 4.320 123.999 119.600 0.131 0.000 2.250 79 M HA -0.074 4.478 4.480 0.120 0.000 0.325 79 M C -0.570 175.757 176.300 0.045 0.000 1.084 79 M CA 1.423 56.792 55.300 0.115 0.000 1.161 79 M CB 0.220 32.911 32.600 0.152 0.000 1.481 79 M HN 0.394 8.670 8.290 0.164 0.112 0.449 80 Q N 0.934 120.733 119.800 -0.002 0.000 2.304 80 Q HA 0.667 5.168 4.340 -0.013 -0.169 0.270 80 Q C -1.383 174.564 176.000 -0.088 0.000 1.035 80 Q CA -1.018 54.764 55.803 -0.034 0.000 0.781 80 Q CB 2.978 31.691 28.738 -0.042 0.000 1.261 80 Q HN 0.229 8.488 8.270 -0.018 0.000 0.444 81 I N 1.125 121.662 120.570 -0.056 0.000 2.865 81 I HA 0.946 5.207 4.170 -0.150 -0.181 0.302 81 I C -1.488 174.631 176.117 0.004 0.000 1.140 81 I CA -1.707 59.559 61.300 -0.056 0.000 1.021 81 I CB 4.596 42.599 38.000 0.005 0.000 1.233 81 I HN 0.571 9.081 8.210 -0.022 -0.313 0.427 82 A N 2.776 125.624 122.820 0.048 0.000 2.569 82 A HA 0.543 4.934 4.320 0.118 0.000 0.290 82 A C -2.349 175.327 177.584 0.153 0.000 1.136 82 A CA -1.489 50.602 52.037 0.090 0.000 0.710 82 A CB 3.659 22.684 19.000 0.041 0.000 1.303 82 A HN 0.697 8.866 8.150 0.032 0.000 0.413 83 Y N -2.662 117.689 120.300 0.084 0.000 2.309 83 Y HA 0.300 4.907 4.550 0.096 0.000 0.327 83 Y C -0.413 175.560 175.900 0.121 0.000 1.172 83 Y CA -2.782 55.370 58.100 0.088 0.000 1.280 83 Y CB 0.000 38.487 38.460 0.045 0.000 1.234 83 Y HN 0.237 8.526 8.280 0.015 0.000 0.512 84 S N 2.566 118.396 115.700 0.218 0.000 2.589 84 S HA -0.230 4.459 4.470 0.118 -0.147 0.265 84 S C 0.691 175.339 174.600 0.079 0.000 1.342 84 S CA 0.943 59.237 58.200 0.157 0.000 1.005 84 S CB 0.590 63.938 63.200 0.246 0.000 0.909 84 S HN -0.125 8.253 8.310 0.288 0.105 0.555 85 K N -1.488 118.917 120.400 0.009 0.000 3.160 85 K HA -0.339 3.950 4.320 -0.052 0.000 0.280 85 K C -1.261 175.296 176.600 -0.072 0.000 1.154 85 K CA 1.661 57.937 56.287 -0.017 0.000 0.822 85 K CB -1.646 30.876 32.500 0.036 0.000 1.239 85 K HN 0.621 9.200 8.250 -0.002 -0.330 0.489 86 S N -3.033 112.537 115.700 -0.216 0.000 2.589 86 S HA 0.141 4.497 4.470 -0.190 0.000 0.210 86 S C -2.452 171.963 174.600 -0.309 0.000 0.803 86 S CA 0.286 58.289 58.200 -0.329 0.000 1.061 86 S CB 1.266 64.059 63.200 -0.678 0.000 1.637 86 S HN -0.276 7.869 8.310 -0.198 0.047 0.462 87 D N -1.879 118.397 120.400 -0.206 0.000 2.596 87 D HA 0.225 4.770 4.640 -0.158 0.000 0.262 87 D C -0.057 176.104 176.300 -0.232 0.000 1.210 87 D CA -1.157 52.709 54.000 -0.223 0.000 0.873 87 D CB 2.004 42.631 40.800 -0.288 0.000 1.408 87 D HN -0.770 7.498 8.370 -0.171 0.000 0.441 88 S N -0.199 115.311 115.700 -0.316 0.000 2.420 88 S HA -0.420 3.999 4.470 -0.084 0.000 0.237 88 S C 1.365 175.893 174.600 -0.121 0.000 1.023 88 S CA 3.304 61.400 58.200 -0.173 0.000 0.991 88 S CB -0.154 62.974 63.200 -0.120 0.000 0.792 88 S HN 0.331 8.377 8.310 -0.440 0.000 0.488 89 D N 1.397 121.706 120.400 -0.150 0.000 2.097 89 D HA -0.198 4.441 4.640 -0.002 0.000 0.197 89 D C 1.850 178.050 176.300 -0.167 0.000 0.984 89 D CA 3.291 57.234 54.000 -0.095 0.000 0.826 89 D CB 0.205 40.936 40.800 -0.116 0.000 0.973 89 D HN -0.042 8.510 8.370 -0.248 -0.331 0.460 90 I N -3.507 116.964 120.570 -0.164 0.000 2.439 90 I HA -0.255 3.792 4.170 -0.205 0.000 0.251 90 I C 1.493 177.549 176.117 -0.101 0.000 1.139 90 I CA 3.356 64.564 61.300 -0.154 0.000 1.438 90 I CB -0.261 37.662 38.000 -0.128 0.000 1.085 90 I HN -0.795 7.322 8.210 -0.155 0.000 0.427 91 V N 2.091 121.958 119.914 -0.078 0.000 2.295 91 V HA -0.540 3.557 4.120 -0.039 0.000 0.246 91 V C 1.631 177.718 176.094 -0.012 0.000 1.049 91 V CA 4.850 67.125 62.300 -0.041 0.000 1.024 91 V CB -0.927 30.875 31.823 -0.036 0.000 0.648 91 V HN -0.380 7.753 8.190 -0.096 0.000 0.447 92 A N -0.790 122.035 122.820 0.009 0.000 1.933 92 A HA -0.143 4.219 4.320 0.070 0.000 0.218 92 A C 2.737 180.378 177.584 0.095 0.000 1.175 92 A CA 2.840 54.923 52.037 0.077 0.000 0.628 92 A CB -0.530 18.561 19.000 0.152 0.000 0.814 92 A HN 0.266 8.303 8.150 -0.009 0.108 0.444 93 K N -0.758 119.639 120.400 -0.006 0.000 2.026 93 K HA -0.306 4.058 4.320 0.075 0.000 0.208 93 K C 2.457 179.054 176.600 -0.004 0.000 1.048 93 K CA 3.171 59.433 56.287 -0.042 0.000 0.929 93 K CB 0.135 32.492 32.500 -0.239 0.000 0.713 93 K HN -0.298 7.824 8.250 -0.082 0.079 0.439 94 I N -5.136 115.421 120.570 -0.022 0.000 2.439 94 I HA -0.282 3.882 4.170 -0.009 0.000 0.251 94 I C 1.684 177.806 176.117 0.009 0.000 1.139 94 I CA 2.826 64.120 61.300 -0.010 0.000 1.438 94 I CB -0.279 37.709 38.000 -0.019 0.000 1.085 94 I HN -0.051 8.134 8.210 -0.042 0.000 0.427 95 K N -0.923 119.489 120.400 0.019 0.000 2.211 95 K HA -0.133 4.198 4.320 0.019 0.000 0.203 95 K C 1.076 177.700 176.600 0.039 0.000 1.050 95 K CA 1.510 57.813 56.287 0.027 0.000 0.945 95 K CB 0.366 32.884 32.500 0.029 0.000 0.732 95 K HN 0.111 8.371 8.250 0.016 0.000 0.451 96 G N -2.419 106.417 108.800 0.060 0.000 2.268 96 G HA2 -0.390 3.695 3.960 0.096 0.000 0.240 96 G HA3 -0.390 3.602 3.960 0.054 0.000 0.240 96 G C 0.870 175.826 174.900 0.094 0.000 1.010 96 G CA 0.945 46.091 45.100 0.077 0.000 0.618 96 G HN -0.030 8.166 8.290 0.067 0.134 0.516 97 T N -0.100 114.503 114.554 0.082 0.000 2.996 97 T HA -0.376 3.996 4.350 0.037 0.000 0.271 97 T C 0.568 175.322 174.700 0.090 0.000 1.126 97 T CA 1.360 63.499 62.100 0.066 0.000 1.103 97 T CB -0.328 68.572 68.868 0.054 0.000 0.870 97 T HN -0.363 7.835 8.240 0.071 0.084 0.528 98 F N 3.479 123.425 119.950 -0.006 0.000 2.192 98 F HA -0.258 4.267 4.527 -0.004 0.000 0.301 98 F C 0.267 176.064 175.800 -0.006 0.000 1.079 98 F CA 2.592 60.587 58.000 -0.008 0.000 1.303 98 F CB 0.450 39.440 39.000 -0.016 0.000 1.024 98 F HN -0.351 7.973 8.300 0.268 0.137 0.494 99 K N -6.978 113.345 120.400 -0.127 0.000 2.611 99 K HA 0.125 4.251 4.320 -0.323 0.000 0.209 99 K C 0.258 176.812 176.600 -0.076 0.000 1.658 99 K CA -0.304 55.862 56.287 -0.202 0.000 1.080 99 K CB 1.244 33.647 32.500 -0.162 0.000 1.430 99 K HN -0.365 7.794 8.250 0.062 0.129 0.596 100 E N 2.122 122.312 120.200 -0.017 0.000 2.398 100 E HA -0.068 4.276 4.350 -0.009 0.000 0.263 100 E C 0.593 177.181 176.600 -0.020 0.000 1.046 100 E CA 0.307 56.703 56.400 -0.007 0.000 0.908 100 E CB 0.665 30.373 29.700 0.013 0.000 0.963 100 E HN -0.047 8.217 8.360 0.017 0.106 0.431 101 R N 2.574 123.064 120.500 -0.017 0.000 2.738 101 R HA -0.067 4.259 4.340 -0.023 0.000 0.268 101 R C -0.445 175.850 176.300 -0.008 0.000 1.062 101 R CA -0.790 55.300 56.100 -0.016 0.000 1.158 101 R CB -0.616 29.676 30.300 -0.014 0.000 1.046 101 R HN 0.308 8.570 8.270 -0.012 0.000 0.493 102 P HA -0.047 4.374 4.420 0.001 0.000 0.221 102 P C -0.804 176.496 177.300 -0.000 0.000 1.150 102 P CA 0.842 63.941 63.100 -0.002 0.000 0.800 102 P CB 0.360 32.058 31.700 -0.002 0.000 0.787 103 K N -2.584 117.814 120.400 -0.002 0.000 2.556 103 K HA 0.217 4.537 4.320 -0.000 0.000 0.274 103 K C -0.968 175.630 176.600 -0.003 0.000 0.966 103 K CA -1.118 55.168 56.287 -0.001 0.000 0.865 103 K CB 1.780 34.279 32.500 -0.001 0.000 1.444 103 K HN -0.621 7.603 8.250 -0.005 0.024 0.433 104 K N 0.000 120.399 120.400 -0.002 0.000 2.780 104 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 104 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 104 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 104 K HN 0.000 8.249 8.250 -0.001 0.000 0.543