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 2kgt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVSRDQAHLG PKYVGLWDFK SRTDEELSFR AGDVFHVARK EEQWWWATLL DATA SEQUENCE DEAGGAVAQG YVPHNYLAER ET 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 4.469 4.480 -0.019 0.000 0.000 1 M C 0.000 176.285 176.300 -0.025 0.000 0.000 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.000 1 M CB 0.000 32.586 32.600 -0.023 0.000 0.000 2 V N 2.300 122.202 119.914 -0.021 0.000 2.715 2 V HA 0.220 4.326 4.120 -0.023 0.000 0.299 2 V C -0.340 175.743 176.094 -0.017 0.000 1.054 2 V CA -0.116 62.172 62.300 -0.020 0.000 1.077 2 V CB 0.729 32.542 31.823 -0.016 0.000 0.972 2 V HN 0.124 8.303 8.190 -0.018 0.000 0.484 3 S N 4.232 119.921 115.700 -0.017 0.000 2.498 3 S HA 0.260 4.723 4.470 -0.013 0.000 0.324 3 S C 0.121 174.717 174.600 -0.008 0.000 1.071 3 S CA -0.745 57.447 58.200 -0.013 0.000 1.113 3 S CB 0.966 64.158 63.200 -0.013 0.000 0.976 3 S HN 0.062 8.361 8.310 -0.019 0.000 0.462 4 R N 3.888 124.385 120.500 -0.005 0.000 2.075 4 R HA -0.209 4.128 4.340 -0.004 0.000 0.232 4 R C -0.599 175.702 176.300 0.002 0.000 1.126 4 R CA 1.385 57.484 56.100 -0.003 0.000 0.963 4 R CB 0.377 30.676 30.300 -0.002 0.000 0.858 4 R HN 0.455 8.721 8.270 -0.006 0.000 0.435 5 D N -0.911 119.492 120.400 0.005 0.000 2.225 5 D HA 0.034 4.682 4.640 0.013 0.000 0.248 5 D C -0.771 175.542 176.300 0.021 0.000 1.096 5 D CA -0.022 53.986 54.000 0.014 0.000 0.863 5 D CB 0.684 41.495 40.800 0.018 0.000 1.156 5 D HN -0.127 8.245 8.370 0.003 0.000 0.450 6 Q N 2.589 122.403 119.800 0.024 0.000 2.628 6 Q HA 0.118 4.479 4.340 0.034 0.000 0.397 6 Q C -0.558 175.465 176.000 0.038 0.000 0.916 6 Q CA -0.744 55.076 55.803 0.029 0.000 1.071 6 Q CB -0.213 28.533 28.738 0.014 0.000 1.367 6 Q HN 0.248 8.530 8.270 0.020 0.000 0.404 7 A N 0.171 123.035 122.820 0.073 0.000 2.021 7 A HA 0.007 4.344 4.320 0.028 0.000 0.216 7 A C -0.132 177.484 177.584 0.053 0.000 1.163 7 A CA 0.996 53.083 52.037 0.083 0.000 0.676 7 A CB 0.258 19.348 19.000 0.149 0.000 0.818 7 A HN -0.189 8.011 8.150 0.084 0.000 0.453 8 H N -1.302 117.773 119.070 0.009 0.000 2.727 8 H HA 0.136 4.708 4.556 0.025 0.000 0.330 8 H C -1.263 174.077 175.328 0.020 0.000 0.986 8 H CA -0.640 55.418 56.048 0.018 0.000 1.251 8 H CB 0.890 30.661 29.762 0.015 0.000 1.493 8 H HN -0.240 8.132 8.280 0.199 0.028 0.515 9 L N 4.422 125.694 121.223 0.080 0.000 2.439 9 L HA 0.172 4.551 4.340 0.064 0.000 0.261 9 L C 0.159 177.112 176.870 0.138 0.000 1.153 9 L CA -0.083 54.805 54.840 0.081 0.000 0.808 9 L CB 0.617 42.708 42.059 0.054 0.000 1.126 9 L HN 0.254 8.490 8.230 0.011 0.000 0.460 10 G N 0.270 109.156 108.800 0.143 0.000 2.327 10 G HA2 -0.110 4.069 3.960 0.365 0.000 0.234 10 G HA3 -0.110 4.066 3.960 0.360 0.000 0.234 10 G C -2.272 172.724 174.900 0.161 0.000 1.884 10 G CA -0.997 44.271 45.100 0.279 0.000 1.132 10 G HN 0.069 8.417 8.290 0.096 0.000 0.633 11 P HA 0.066 4.464 4.420 -0.036 0.000 0.275 11 P C -0.610 176.725 177.300 0.057 0.000 1.270 11 P CA -0.900 62.195 63.100 -0.008 0.000 0.791 11 P CB 1.059 32.686 31.700 -0.121 0.000 1.089 12 K N -1.979 118.384 120.400 -0.061 0.000 2.168 12 K HA 0.231 4.752 4.320 0.154 -0.109 0.258 12 K C -0.059 176.401 176.600 -0.233 0.000 1.010 12 K CA -0.367 55.899 56.287 -0.035 0.000 0.929 12 K CB 1.211 33.645 32.500 -0.111 0.000 0.998 12 K HN 0.245 8.431 8.250 -0.108 0.000 0.479 13 Y N -1.660 118.346 120.300 -0.490 0.000 2.446 13 Y HA 0.227 4.544 4.550 -0.388 0.000 0.345 13 Y C -0.943 174.133 175.900 -1.372 0.000 0.984 13 Y CA -0.634 57.037 58.100 -0.714 0.000 1.058 13 Y CB 3.531 41.708 38.460 -0.472 0.000 1.220 13 Y HN 0.545 8.600 8.280 -0.208 0.101 0.455 14 V N 0.393 120.001 119.914 -0.509 0.000 2.888 14 V HA 0.496 4.586 4.120 -0.249 -0.119 0.309 14 V C -2.027 174.159 176.094 0.153 0.000 1.114 14 V CA -2.300 59.881 62.300 -0.197 0.000 0.940 14 V CB 3.413 35.163 31.823 -0.121 0.000 1.021 14 V HN 0.391 8.424 8.190 -0.263 0.000 0.426 15 G N 7.137 116.143 108.800 0.343 0.000 2.246 15 G HA2 -0.096 3.937 3.960 0.122 0.000 0.196 15 G HA3 -0.096 3.954 3.960 0.151 0.000 0.196 15 G C -2.235 172.767 174.900 0.171 0.000 2.264 15 G CA 0.226 45.447 45.100 0.202 0.000 1.089 15 G HN 0.480 9.066 8.290 0.493 0.000 0.599 16 L N -0.313 120.996 121.223 0.144 0.000 2.920 16 L HA 0.294 4.696 4.340 0.104 0.000 0.257 16 L C 0.555 177.490 176.870 0.109 0.000 1.150 16 L CA -0.439 54.481 54.840 0.133 0.000 0.959 16 L CB 0.509 42.721 42.059 0.255 0.000 1.321 16 L HN -0.175 8.160 8.230 0.175 0.000 0.555 17 W N -1.392 119.812 121.300 -0.161 0.000 4.849 17 W HA -0.395 4.217 4.660 -0.080 0.000 0.358 17 W C -1.448 175.112 176.519 0.069 0.000 1.331 17 W CA 0.855 58.138 57.345 -0.104 0.000 0.844 17 W CB -1.660 27.644 29.460 -0.259 0.000 2.434 17 W HN -0.307 7.957 8.180 0.140 0.000 1.458 18 D N -4.737 115.727 120.400 0.106 0.000 2.708 18 D HA -0.451 4.281 4.640 0.068 -0.051 0.236 18 D C -2.076 174.239 176.300 0.025 0.000 1.146 18 D CA 1.236 55.246 54.000 0.016 0.000 0.662 18 D CB -0.968 39.763 40.800 -0.116 0.000 1.059 18 D HN -0.079 8.431 8.370 0.157 -0.046 0.428 19 F N -0.120 119.862 119.950 0.053 0.000 2.404 19 F HA 0.016 4.539 4.527 -0.007 0.000 0.354 19 F C -1.988 173.846 175.800 0.055 0.000 1.122 19 F CA -0.014 58.037 58.000 0.086 0.000 1.080 19 F CB 1.911 41.099 39.000 0.314 0.000 1.131 19 F HN -0.686 7.832 8.300 0.375 0.007 0.471 20 K N 6.671 126.936 120.400 -0.225 0.000 2.449 20 K HA 0.304 4.618 4.320 -0.011 0.000 0.257 20 K C -1.207 175.294 176.600 -0.164 0.000 0.989 20 K CA -1.714 54.491 56.287 -0.136 0.000 0.916 20 K CB 0.661 33.050 32.500 -0.185 0.000 1.136 20 K HN 0.325 8.232 8.250 -0.572 0.000 0.439 21 S N 3.353 119.052 115.700 -0.001 0.000 2.747 21 S HA 0.179 4.627 4.470 -0.037 0.000 0.300 21 S C -0.617 173.958 174.600 -0.042 0.000 1.121 21 S CA -1.256 56.949 58.200 0.007 0.000 0.995 21 S CB 2.065 65.325 63.200 0.100 0.000 1.113 21 S HN -0.306 8.039 8.310 0.058 0.000 0.547 22 R N 0.365 120.839 120.500 -0.043 0.000 2.394 22 R HA 0.222 4.530 4.340 -0.054 0.000 0.220 22 R C -0.772 175.501 176.300 -0.046 0.000 0.887 22 R CA 0.793 56.863 56.100 -0.049 0.000 1.034 22 R CB 0.635 30.906 30.300 -0.049 0.000 1.179 22 R HN 0.311 8.561 8.270 -0.032 0.000 0.561 23 T N -0.807 113.713 114.554 -0.057 0.000 2.874 23 T HA 0.116 4.435 4.350 -0.052 0.000 0.281 23 T C 0.195 174.828 174.700 -0.112 0.000 0.994 23 T CA -1.816 60.239 62.100 -0.074 0.000 1.015 23 T CB 1.367 70.182 68.868 -0.088 0.000 1.028 23 T HN -0.715 7.494 8.240 -0.052 0.000 0.523 24 D N 0.171 120.505 120.400 -0.110 0.000 2.149 24 D HA -0.265 4.310 4.640 -0.109 0.000 0.201 24 D C 1.502 177.576 176.300 -0.377 0.000 0.972 24 D CA 3.192 57.107 54.000 -0.141 0.000 0.835 24 D CB 0.436 41.216 40.800 -0.034 0.000 0.966 24 D HN 0.294 8.621 8.370 -0.073 0.000 0.476 25 E N -4.033 115.885 120.200 -0.470 0.000 2.171 25 E HA -0.316 2.861 4.350 -1.956 0.000 0.197 25 E C 0.509 176.545 176.600 -0.940 0.000 0.997 25 E CA 1.846 57.646 56.400 -1.000 0.000 0.810 25 E CB -0.184 29.174 29.700 -0.571 0.000 0.738 25 E HN 0.379 8.574 8.360 -0.275 0.000 0.467 26 E N -2.485 117.410 120.200 -0.507 0.000 2.263 26 E HA 0.246 4.315 4.350 -0.469 0.000 0.264 26 E C -1.861 174.611 176.600 -0.213 0.000 0.923 26 E CA -1.575 54.608 56.400 -0.362 0.000 0.802 26 E CB 3.199 32.776 29.700 -0.206 0.000 1.228 26 E HN -0.866 7.240 8.360 -0.372 0.030 0.417 27 L N -1.103 120.042 121.223 -0.131 0.000 2.312 27 L HA 0.152 4.468 4.340 -0.041 0.000 0.281 27 L C 0.925 177.841 176.870 0.076 0.000 1.070 27 L CA -0.077 54.746 54.840 -0.028 0.000 0.805 27 L CB 1.213 43.239 42.059 -0.056 0.000 1.174 27 L HN 0.135 8.277 8.230 -0.147 0.000 0.434 28 S N 2.687 118.436 115.700 0.083 0.000 3.940 28 S HA 0.075 4.631 4.470 0.004 -0.083 0.210 28 S C -0.944 173.620 174.600 -0.060 0.000 1.419 28 S CA -0.015 58.186 58.200 0.001 0.000 0.912 28 S CB -0.901 62.251 63.200 -0.081 0.000 1.489 28 S HN 0.335 8.701 8.310 0.093 0.000 0.469 29 F N 1.413 121.380 119.950 0.028 0.000 2.693 29 F HA 0.156 4.700 4.527 0.028 0.000 0.309 29 F C -2.059 173.784 175.800 0.071 0.000 1.129 29 F CA 0.066 58.090 58.000 0.039 0.000 0.948 29 F CB 4.561 43.585 39.000 0.040 0.000 1.315 29 F HN -0.645 7.730 8.300 0.202 0.046 0.447 30 R N -0.045 120.645 120.500 0.317 0.000 2.607 30 R HA 0.227 4.674 4.340 0.179 0.000 0.261 30 R C -1.298 175.144 176.300 0.237 0.000 1.051 30 R CA -1.609 54.616 56.100 0.208 0.000 1.110 30 R CB 1.881 32.250 30.300 0.115 0.000 1.158 30 R HN 0.247 8.757 8.270 0.400 0.000 0.543 31 A N -0.345 122.584 122.820 0.181 0.000 2.409 31 A HA -0.160 4.298 4.320 0.230 0.000 0.246 31 A C 1.040 178.717 177.584 0.154 0.000 1.099 31 A CA 1.209 53.354 52.037 0.180 0.000 0.789 31 A CB -0.271 18.815 19.000 0.143 0.000 1.053 31 A HN 0.094 8.406 8.150 0.143 -0.076 0.503 32 G N -0.805 108.074 108.800 0.131 0.000 2.299 32 G HA2 -0.206 3.789 3.960 0.058 0.000 0.237 32 G HA3 -0.206 3.804 3.960 0.083 0.000 0.237 32 G C -0.523 174.427 174.900 0.084 0.000 1.027 32 G CA 0.059 45.211 45.100 0.087 0.000 0.619 32 G HN 0.225 8.598 8.290 0.138 0.000 0.513 33 D N 2.641 123.125 120.400 0.139 0.000 2.304 33 D HA 0.259 4.933 4.640 0.058 0.000 0.250 33 D C -0.632 175.738 176.300 0.115 0.000 1.107 33 D CA 0.847 54.913 54.000 0.109 0.000 0.885 33 D CB 1.624 42.467 40.800 0.071 0.000 1.192 33 D HN -0.504 7.877 8.370 0.191 0.104 0.436 34 V N -3.391 116.529 119.914 0.009 0.000 2.567 34 V HA 0.749 4.840 4.120 -0.364 -0.189 0.289 34 V C -1.248 174.853 176.094 0.013 0.000 1.049 34 V CA -1.478 60.743 62.300 -0.131 0.000 0.969 34 V CB 1.126 32.886 31.823 -0.106 0.000 0.995 34 V HN 0.015 8.207 8.190 0.002 0.000 0.471 35 F N -0.663 119.342 119.950 0.090 0.000 2.685 35 F HA 0.586 5.152 4.527 0.065 0.000 0.315 35 F C -2.417 173.520 175.800 0.228 0.000 1.126 35 F CA -2.211 55.851 58.000 0.102 0.000 0.950 35 F CB 2.450 41.480 39.000 0.050 0.000 1.360 35 F HN 0.108 8.007 8.300 -0.793 -0.075 0.469 36 H N -0.014 119.221 119.070 0.275 0.000 2.679 36 H HA 0.495 5.150 4.556 0.165 0.000 0.367 36 H C -1.090 174.308 175.328 0.116 0.000 1.162 36 H CA -1.474 54.673 56.048 0.165 0.000 1.181 36 H CB 4.525 34.364 29.762 0.128 0.000 1.693 36 H HN -0.154 8.384 8.280 0.431 0.000 0.538 37 V N 0.755 120.310 119.914 -0.599 0.000 2.530 37 V HA 0.305 4.545 4.120 -0.097 -0.178 0.282 37 V C -0.958 174.979 176.094 -0.262 0.000 1.048 37 V CA -2.028 60.059 62.300 -0.355 0.000 0.997 37 V CB 1.062 32.651 31.823 -0.390 0.000 0.987 37 V HN 0.134 7.685 8.190 -1.065 0.000 0.477 38 A N 6.787 129.618 122.820 0.018 0.000 2.014 38 A HA 0.099 4.425 4.320 0.009 0.000 0.210 38 A C -0.310 177.275 177.584 0.001 0.000 1.188 38 A CA 0.501 52.560 52.037 0.038 0.000 0.731 38 A CB 1.438 20.502 19.000 0.106 0.000 0.858 38 A HN -0.070 8.165 8.150 0.142 0.000 0.464 39 R N -0.987 119.559 120.500 0.077 0.000 2.584 39 R HA 0.281 4.598 4.340 -0.038 0.000 0.276 39 R C -2.295 174.132 176.300 0.212 0.000 1.046 39 R CA -1.032 55.064 56.100 -0.008 0.000 0.906 39 R CB 3.533 33.583 30.300 -0.415 0.000 1.215 39 R HN -0.595 7.817 8.270 0.237 0.000 0.449 40 K N 2.918 123.413 120.400 0.159 0.000 2.334 40 K HA 0.435 5.034 4.320 0.464 0.000 0.265 40 K C -1.039 175.543 176.600 -0.030 0.000 1.039 40 K CA -0.889 55.539 56.287 0.235 0.000 0.920 40 K CB 0.246 32.947 32.500 0.335 0.000 1.160 40 K HN 0.281 8.571 8.250 0.067 0.000 0.451 41 E N 5.049 125.119 120.200 -0.217 0.000 2.235 41 E HA 0.086 4.322 4.350 -0.188 0.000 0.265 41 E C -0.461 175.831 176.600 -0.514 0.000 0.940 41 E CA -1.283 54.956 56.400 -0.269 0.000 0.819 41 E CB 2.751 32.371 29.700 -0.133 0.000 1.206 41 E HN -0.258 7.933 8.360 -0.282 0.000 0.409 42 E N 0.194 120.167 120.200 -0.378 0.000 2.208 42 E HA -0.197 3.894 4.350 -0.431 0.000 0.193 42 E C 0.599 176.934 176.600 -0.442 0.000 0.988 42 E CA 1.759 57.926 56.400 -0.388 0.000 0.828 42 E CB -0.107 29.444 29.700 -0.249 0.000 0.763 42 E HN 0.261 8.451 8.360 -0.283 0.000 0.478 43 Q N -1.522 117.998 119.800 -0.467 0.000 2.019 43 Q HA -0.022 4.062 4.340 -0.427 0.000 0.195 43 Q C -0.643 175.112 176.000 -0.408 0.000 0.981 43 Q CA 1.279 56.748 55.803 -0.557 0.000 0.832 43 Q CB 0.648 28.847 28.738 -0.898 0.000 0.902 43 Q HN 0.035 8.013 8.270 -0.436 0.030 0.461 44 W N -2.592 118.569 121.300 -0.231 0.000 2.719 44 W HA 0.129 4.744 4.660 -0.074 0.000 0.352 44 W C -1.592 174.847 176.519 -0.133 0.000 1.085 44 W CA -2.227 55.037 57.345 -0.135 0.000 1.187 44 W CB 1.388 30.805 29.460 -0.073 0.000 1.417 44 W HN -0.414 7.526 8.180 -0.401 0.000 0.557 45 W N -0.723 120.758 121.300 0.302 0.000 2.469 45 W HA 0.153 4.980 4.660 0.278 0.000 0.320 45 W C -1.214 175.432 176.519 0.211 0.000 1.086 45 W CA -0.697 56.791 57.345 0.238 0.000 1.211 45 W CB 2.709 32.263 29.460 0.157 0.000 1.298 45 W HN -0.050 8.464 8.180 0.557 0.000 0.525 46 W N 2.202 123.699 121.300 0.328 0.000 2.351 46 W HA 0.064 4.896 4.660 0.286 0.000 0.311 46 W C -1.418 175.179 176.519 0.130 0.000 1.168 46 W CA -0.352 57.128 57.345 0.224 0.000 1.200 46 W CB 0.887 30.437 29.460 0.149 0.000 1.221 46 W HN 0.563 9.214 8.180 0.785 0.000 0.519 47 A N 3.087 126.052 122.820 0.241 0.000 2.454 47 A HA 0.841 5.381 4.320 0.138 -0.137 0.302 47 A C -2.195 175.454 177.584 0.108 0.000 1.079 47 A CA -1.411 50.697 52.037 0.119 0.000 0.731 47 A CB 3.799 22.774 19.000 -0.041 0.000 1.299 47 A HN 0.839 9.097 8.150 0.180 0.000 0.413 48 T N 2.904 117.535 114.554 0.129 0.000 2.890 48 T HA 0.365 4.893 4.350 0.099 -0.118 0.295 48 T C -1.110 173.653 174.700 0.104 0.000 0.993 48 T CA -0.452 61.722 62.100 0.122 0.000 0.979 48 T CB 2.005 70.967 68.868 0.157 0.000 0.967 48 T HN 0.116 8.463 8.240 0.179 0.000 0.441 49 L N 7.321 128.552 121.223 0.013 0.000 2.369 49 L HA 0.128 4.452 4.340 -0.027 0.000 0.279 49 L C -1.427 175.394 176.870 -0.081 0.000 1.108 49 L CA -0.424 54.356 54.840 -0.100 0.000 0.852 49 L CB -0.120 41.769 42.059 -0.285 0.000 1.169 49 L HN 0.391 8.532 8.230 0.017 0.100 0.452 50 L N 2.374 123.565 121.223 -0.053 0.000 2.334 50 L HA 0.356 4.811 4.340 0.010 -0.109 0.272 50 L C -0.112 176.718 176.870 -0.068 0.000 1.020 50 L CA -1.946 52.883 54.840 -0.018 0.000 0.812 50 L CB 1.700 43.782 42.059 0.038 0.000 1.264 50 L HN -0.002 8.225 8.230 -0.005 0.000 0.439 51 D N -0.554 119.843 120.400 -0.004 0.000 2.393 51 D HA -0.072 4.576 4.640 0.013 0.000 0.246 51 D C 1.761 178.068 176.300 0.012 0.000 1.275 51 D CA -0.874 53.138 54.000 0.019 0.000 0.979 51 D CB 0.541 41.377 40.800 0.060 0.000 1.101 51 D HN 0.369 8.649 8.370 0.024 0.104 0.505 52 E N -2.239 117.978 120.200 0.027 0.000 2.209 52 E HA -0.357 4.000 4.350 0.012 0.000 0.196 52 E C 0.378 176.987 176.600 0.016 0.000 0.993 52 E CA 2.304 58.717 56.400 0.021 0.000 0.819 52 E CB -0.755 28.963 29.700 0.030 0.000 0.745 52 E HN 0.463 8.851 8.360 0.046 0.000 0.477 53 A N -1.624 121.208 122.820 0.021 0.000 2.119 53 A HA 0.019 4.346 4.320 0.013 0.000 0.216 53 A C 0.569 178.161 177.584 0.013 0.000 1.152 53 A CA 0.381 52.428 52.037 0.017 0.000 0.708 53 A CB 0.414 19.427 19.000 0.021 0.000 0.805 53 A HN -0.140 8.143 8.150 0.028 -0.116 0.460 54 G N -3.479 105.330 108.800 0.015 0.000 2.218 54 G HA2 -0.223 3.746 3.960 0.015 0.000 0.216 54 G HA3 -0.223 3.743 3.960 0.010 0.000 0.216 54 G C -0.073 174.844 174.900 0.028 0.000 0.994 54 G CA -0.431 44.679 45.100 0.016 0.000 0.637 54 G HN -0.234 7.996 8.290 0.017 0.070 0.505 55 G N 1.354 110.172 108.800 0.031 0.000 2.365 55 G HA2 -0.115 3.869 3.960 0.039 0.000 0.249 55 G HA3 -0.115 3.916 3.960 0.040 -0.047 0.249 55 G C -0.915 174.015 174.900 0.050 0.000 1.288 55 G CA -0.533 44.590 45.100 0.040 0.000 0.887 55 G HN -0.543 7.901 8.290 0.028 -0.137 0.524 56 A N 4.250 127.106 122.820 0.059 0.000 2.547 56 A HA -0.254 4.109 4.320 0.071 0.000 0.233 56 A C -1.077 176.554 177.584 0.079 0.000 1.067 56 A CA 1.339 53.419 52.037 0.072 0.000 0.763 56 A CB 0.391 19.440 19.000 0.081 0.000 1.007 56 A HN 0.275 8.459 8.150 0.057 0.000 0.506 57 V N 0.204 120.174 119.914 0.094 0.000 4.397 57 V HA 0.037 4.229 4.120 0.120 0.000 0.158 57 V C -0.544 175.649 176.094 0.165 0.000 1.309 57 V CA 0.509 62.891 62.300 0.137 0.000 1.184 57 V CB 1.830 33.769 31.823 0.193 0.000 1.330 57 V HN 0.364 8.606 8.190 0.086 0.000 0.607 58 A N 1.178 124.117 122.820 0.197 0.000 2.303 58 A HA 0.247 4.671 4.320 0.174 0.000 0.317 58 A C -1.798 175.857 177.584 0.118 0.000 1.149 58 A CA -0.735 51.421 52.037 0.198 0.000 0.822 58 A CB 1.902 21.119 19.000 0.361 0.000 1.131 58 A HN 0.040 8.183 8.150 0.161 0.103 0.493 59 Q N 0.199 120.056 119.800 0.096 0.000 2.397 59 Q HA 0.518 4.922 4.340 0.107 0.000 0.275 59 Q C -0.879 175.130 176.000 0.015 0.000 1.090 59 Q CA -1.368 54.493 55.803 0.095 0.000 0.809 59 Q CB 4.310 33.137 28.738 0.149 0.000 1.362 59 Q HN 0.196 8.519 8.270 0.088 0.000 0.431 60 G N -0.356 108.431 108.800 -0.022 0.000 2.321 60 G HA2 0.334 4.227 3.960 -0.299 0.000 0.296 60 G HA3 0.334 4.130 3.960 -0.294 -0.013 0.296 60 G C -3.531 171.193 174.900 -0.294 0.000 1.287 60 G CA 0.970 45.924 45.100 -0.244 0.000 0.846 60 G HN -0.138 8.195 8.290 0.073 0.000 0.508 61 Y N -3.514 116.517 120.300 -0.449 0.000 2.479 61 Y HA 0.862 5.321 4.550 -0.318 -0.100 0.338 61 Y C -2.123 173.564 175.900 -0.355 0.000 1.055 61 Y CA -1.640 56.173 58.100 -0.478 0.000 1.023 61 Y CB 3.213 41.125 38.460 -0.913 0.000 1.287 61 Y HN -0.564 7.080 8.280 -1.059 0.000 0.447 62 V N -4.301 115.591 119.914 -0.038 0.000 3.178 62 V HA 0.552 4.527 4.120 -0.242 0.000 0.302 62 V C -2.161 174.045 176.094 0.188 0.000 1.262 62 V CA -4.046 58.204 62.300 -0.084 0.000 1.030 62 V CB 2.941 34.654 31.823 -0.184 0.000 1.074 62 V HN 0.501 8.746 8.190 0.092 0.000 0.438 63 P HA 0.292 5.098 4.420 0.645 0.000 0.272 63 P C 0.867 178.468 177.300 0.502 0.000 1.223 63 P CA -0.494 62.878 63.100 0.454 0.000 0.784 63 P CB 0.973 32.871 31.700 0.330 0.000 0.923 64 H N 0.401 119.745 119.070 0.457 0.000 2.489 64 H HA -0.384 4.349 4.556 0.148 -0.088 0.295 64 H C 0.499 175.936 175.328 0.182 0.000 1.082 64 H CA 1.995 58.173 56.048 0.217 0.000 1.295 64 H CB -1.292 28.505 29.762 0.058 0.000 1.380 64 H HN 0.460 9.487 8.280 1.245 0.000 0.548 65 N N -1.689 116.876 118.700 -0.226 0.000 2.364 65 N HA -0.302 4.164 4.740 -0.456 0.000 0.183 65 N C 0.148 175.644 175.510 -0.023 0.000 1.022 65 N CA 1.984 54.882 53.050 -0.255 0.000 0.883 65 N CB -0.184 38.229 38.487 -0.123 0.000 0.965 65 N HN -0.522 7.874 8.380 0.104 0.046 0.438 66 Y N -1.341 118.920 120.300 -0.065 0.000 2.222 66 Y HA -0.101 4.386 4.550 -0.105 0.000 0.290 66 Y C -0.617 175.304 175.900 0.035 0.000 1.123 66 Y CA 2.046 60.118 58.100 -0.045 0.000 1.120 66 Y CB 1.576 40.010 38.460 -0.042 0.000 1.060 66 Y HN -0.420 7.827 8.280 0.233 0.172 0.508 67 L N -6.821 114.545 121.223 0.239 0.000 2.322 67 L HA 0.426 4.916 4.340 0.205 -0.027 0.279 67 L C -1.626 175.374 176.870 0.218 0.000 1.036 67 L CA -1.237 53.769 54.840 0.277 0.000 0.807 67 L CB 1.786 44.160 42.059 0.525 0.000 1.226 67 L HN -0.943 7.476 8.230 0.315 0.000 0.433 68 A N 0.258 123.167 122.820 0.148 0.000 2.340 68 A HA 0.567 4.937 4.320 0.083 0.000 0.331 68 A C -1.012 176.561 177.584 -0.018 0.000 1.140 68 A CA -1.878 50.196 52.037 0.062 0.000 0.801 68 A CB 2.633 21.626 19.000 -0.011 0.000 1.234 68 A HN 0.079 8.313 8.150 0.139 0.000 0.469 69 E N 1.989 122.101 120.200 -0.146 0.000 2.398 69 E HA -0.154 3.500 4.350 -1.160 0.000 0.263 69 E C -0.415 175.923 176.600 -0.437 0.000 1.046 69 E CA 0.376 56.396 56.400 -0.634 0.000 0.908 69 E CB 0.351 29.653 29.700 -0.663 0.000 0.963 69 E HN 0.394 8.717 8.360 -0.061 0.000 0.431 70 R N 2.920 123.110 120.500 -0.516 0.000 2.477 70 R HA 0.227 4.433 4.340 -0.225 0.000 0.285 70 R C -1.004 175.143 176.300 -0.256 0.000 1.415 70 R CA -2.015 53.906 56.100 -0.299 0.000 1.446 70 R CB -0.471 29.680 30.300 -0.247 0.000 1.110 70 R HN 0.007 7.812 8.270 -0.776 0.000 0.590 71 E N 2.510 122.585 120.200 -0.209 0.000 2.442 71 E HA -0.170 4.085 4.350 -0.159 0.000 0.262 71 E C 0.093 176.628 176.600 -0.108 0.000 1.004 71 E CA 0.578 56.890 56.400 -0.148 0.000 0.928 71 E CB 0.398 30.033 29.700 -0.109 0.000 0.937 71 E HN 0.036 8.276 8.360 -0.202 0.000 0.446 72 T N 0.000 114.503 114.554 -0.086 0.000 3.816 72 T HA 0.000 4.308 4.350 -0.070 0.000 0.228 72 T CA 0.000 62.061 62.100 -0.065 0.000 1.349 72 T CB 0.000 68.838 68.868 -0.049 0.000 0.612 72 T HN 0.000 8.190 8.240 -0.083 0.000 0.658