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 2dix_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKTP IQVLHEYGMK TKNIPVYECE RSDVQIHVPT FTFRVTVGDI DATA SEQUENCE TCTGEGTSKK LAKHRAAEAA INILKANASG PSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 1.332 117.033 115.700 0.001 0.000 2.415 2 S HA 0.120 4.590 4.470 0.001 0.000 0.313 2 S C -0.244 174.357 174.600 0.001 0.000 1.067 2 S CA -0.654 57.546 58.200 0.001 0.000 1.099 2 S CB 0.663 63.863 63.200 0.001 0.000 0.991 2 S HN -0.044 8.267 8.310 0.001 0.000 0.491 3 S N 5.139 120.839 115.700 0.001 0.000 2.481 3 S HA 0.078 4.549 4.470 0.001 0.000 0.276 3 S C 0.146 174.747 174.600 0.001 0.000 1.247 3 S CA 0.218 58.418 58.200 0.001 0.000 1.053 3 S CB 0.134 63.334 63.200 0.001 0.000 0.925 3 S HN 0.479 8.790 8.310 0.001 0.000 0.491 4 G N 5.061 113.862 108.800 0.002 0.000 2.511 4 G HA2 -0.207 3.754 3.960 0.002 0.000 0.230 4 G HA3 -0.207 3.754 3.960 0.002 0.000 0.230 4 G C -0.814 174.087 174.900 0.002 0.000 1.264 4 G CA -0.608 44.493 45.100 0.002 0.000 0.866 4 G HN 0.398 8.689 8.290 0.002 0.000 0.523 5 S N 0.167 115.869 115.700 0.003 0.000 2.563 5 S HA -0.049 4.423 4.470 0.003 0.000 0.284 5 S C -0.027 174.576 174.600 0.004 0.000 1.331 5 S CA 0.603 58.805 58.200 0.003 0.000 1.047 5 S CB 0.665 63.867 63.200 0.003 0.000 0.859 5 S HN -0.043 8.268 8.310 0.002 0.000 0.514 6 S N 1.112 116.815 115.700 0.005 0.000 2.579 6 S HA 0.665 5.139 4.470 0.007 0.000 0.272 6 S C -1.600 173.005 174.600 0.008 0.000 1.141 6 S CA -0.269 57.935 58.200 0.007 0.000 0.843 6 S CB 2.333 65.537 63.200 0.006 0.000 1.122 6 S HN 0.243 8.555 8.310 0.005 0.000 0.468 7 G N 0.460 109.267 108.800 0.012 0.000 2.760 7 G HA2 0.177 4.144 3.960 0.011 0.000 0.296 7 G HA3 0.177 4.148 3.960 0.017 0.000 0.296 7 G C -1.874 173.037 174.900 0.019 0.000 1.427 7 G CA -0.064 45.045 45.100 0.014 0.000 1.109 7 G HN -0.121 8.177 8.290 0.012 0.000 0.553 8 K N 3.367 123.777 120.400 0.016 0.000 2.118 8 K HA 0.219 4.551 4.320 0.020 0.000 0.267 8 K C 0.030 176.642 176.600 0.020 0.000 0.991 8 K CA -0.337 55.960 56.287 0.017 0.000 0.916 8 K CB 1.091 33.599 32.500 0.013 0.000 1.041 8 K HN 0.021 8.278 8.250 0.011 0.000 0.455 9 T N 1.092 115.661 114.554 0.025 0.000 2.900 9 T HA 0.095 4.485 4.350 0.067 0.000 0.307 9 T C -0.125 174.540 174.700 -0.058 0.000 1.065 9 T CA -1.893 60.219 62.100 0.021 0.000 1.105 9 T CB 0.253 69.150 68.868 0.049 0.000 0.979 9 T HN -0.023 8.232 8.240 0.025 0.000 0.544 10 P HA 0.058 4.418 4.420 -0.100 0.000 0.226 10 P C 0.026 177.238 177.300 -0.146 0.000 1.153 10 P CA 1.676 64.657 63.100 -0.199 0.000 0.777 10 P CB 0.051 31.535 31.700 -0.360 0.000 0.794 11 I N -2.464 117.999 120.570 -0.179 0.000 2.852 11 I HA -0.009 4.118 4.170 -0.071 0.000 0.264 11 I C 1.731 177.831 176.117 -0.029 0.000 1.179 11 I CA 0.274 61.504 61.300 -0.115 0.000 1.480 11 I CB -0.770 37.120 38.000 -0.183 0.000 1.111 11 I HN -0.714 7.310 8.210 -0.228 0.050 0.441 12 Q N -0.182 119.612 119.800 -0.011 0.000 2.134 12 Q HA -0.129 4.243 4.340 0.053 0.000 0.195 12 Q C 2.644 178.692 176.000 0.080 0.000 0.958 12 Q CA 2.129 57.956 55.803 0.038 0.000 0.840 12 Q CB 0.083 28.833 28.738 0.021 0.000 0.918 12 Q HN -0.325 7.819 8.270 -0.036 0.105 0.467 13 V N 0.618 120.563 119.914 0.053 0.000 2.223 13 V HA -0.442 3.719 4.120 0.070 0.000 0.244 13 V C 1.685 177.856 176.094 0.128 0.000 1.045 13 V CA 4.181 66.520 62.300 0.065 0.000 1.000 13 V CB -0.600 31.232 31.823 0.015 0.000 0.635 13 V HN -0.102 8.101 8.190 0.020 0.000 0.445 14 L N -1.697 119.599 121.223 0.122 0.000 1.951 14 L HA -0.556 3.917 4.340 0.222 0.000 0.222 14 L C 1.360 178.387 176.870 0.261 0.000 1.078 14 L CA 3.489 58.451 54.840 0.202 0.000 0.778 14 L CB -0.583 41.580 42.059 0.172 0.000 0.893 14 L HN -0.685 7.587 8.230 0.070 0.000 0.436 15 H N -1.034 118.114 119.070 0.131 0.000 2.254 15 H HA -0.472 4.151 4.556 0.111 0.000 0.294 15 H C 2.020 177.389 175.328 0.067 0.000 1.071 15 H CA 3.741 59.847 56.048 0.096 0.000 1.228 15 H CB -0.177 29.615 29.762 0.051 0.000 1.358 15 H HN -0.493 7.960 8.280 0.289 0.000 0.495 16 E N -2.022 118.230 120.200 0.087 0.000 2.169 16 E HA -0.462 3.855 4.350 -0.055 0.000 0.202 16 E C 2.347 178.944 176.600 -0.005 0.000 1.016 16 E CA 3.027 59.435 56.400 0.013 0.000 0.817 16 E CB -0.394 29.355 29.700 0.082 0.000 0.736 16 E HN -0.318 8.185 8.360 0.239 0.000 0.462 17 Y N 0.017 120.287 120.300 -0.049 0.000 2.133 17 Y HA -0.342 4.185 4.550 -0.038 0.000 0.287 17 Y C 1.942 177.801 175.900 -0.068 0.000 1.134 17 Y CA 2.279 60.353 58.100 -0.043 0.000 1.133 17 Y CB -0.124 38.325 38.460 -0.019 0.000 0.987 17 Y HN 0.221 8.417 8.280 0.209 0.209 0.502 18 G N -1.295 107.245 108.800 -0.434 0.000 2.550 18 G HA2 -0.560 2.928 3.960 -0.758 0.000 0.222 18 G HA3 -0.560 3.266 3.960 -0.301 -0.047 0.222 18 G C 0.903 175.547 174.900 -0.427 0.000 1.113 18 G CA 2.439 47.229 45.100 -0.516 0.000 0.748 18 G HN 0.499 8.673 8.290 -0.080 0.068 0.585 19 M N 1.170 120.564 119.600 -0.344 0.000 2.117 19 M HA -0.453 3.894 4.480 -0.222 0.000 0.262 19 M C 2.630 178.806 176.300 -0.207 0.000 1.065 19 M CA 3.677 58.831 55.300 -0.243 0.000 1.114 19 M CB -0.181 32.304 32.600 -0.192 0.000 1.361 19 M HN -0.580 7.477 8.290 -0.335 0.033 0.408 20 K N -0.869 119.393 120.400 -0.231 0.000 2.097 20 K HA -0.188 4.071 4.320 -0.102 0.000 0.206 20 K C 1.402 177.887 176.600 -0.192 0.000 1.049 20 K CA 2.567 58.756 56.287 -0.162 0.000 0.933 20 K CB 0.009 32.459 32.500 -0.085 0.000 0.717 20 K HN 0.249 8.225 8.250 -0.265 0.115 0.442 21 T N -4.058 110.291 114.554 -0.341 0.000 3.330 21 T HA 0.163 4.422 4.350 -0.153 0.000 0.249 21 T C -0.276 174.310 174.700 -0.190 0.000 0.980 21 T CA -1.264 60.682 62.100 -0.257 0.000 0.920 21 T CB -0.105 68.557 68.868 -0.344 0.000 1.065 21 T HN -0.682 7.149 8.240 -0.543 0.083 0.588 22 K N -3.721 116.584 120.400 -0.160 0.000 2.938 22 K HA -0.402 3.851 4.320 -0.111 0.000 0.250 22 K C -1.176 175.356 176.600 -0.113 0.000 0.939 22 K CA 1.470 57.688 56.287 -0.115 0.000 0.694 22 K CB -2.708 29.747 32.500 -0.075 0.000 1.267 22 K HN -0.366 7.678 8.250 -0.162 0.109 0.483 23 N N -1.507 117.098 118.700 -0.159 0.000 2.533 23 N HA 0.146 4.835 4.740 -0.084 0.000 0.289 23 N C -2.249 173.177 175.510 -0.141 0.000 1.103 23 N CA -0.717 52.258 53.050 -0.125 0.000 0.877 23 N CB 2.039 40.460 38.487 -0.110 0.000 1.419 23 N HN 0.291 8.409 8.380 -0.224 0.128 0.517 24 I N 2.811 123.331 120.570 -0.084 0.000 2.396 24 I HA 0.230 4.328 4.170 -0.122 0.000 0.292 24 I C -1.439 174.701 176.117 0.039 0.000 0.999 24 I CA -4.896 56.376 61.300 -0.047 0.000 1.310 24 I CB 0.094 38.095 38.000 0.002 0.000 1.404 24 I HN 0.097 8.272 8.210 -0.058 0.000 0.496 25 P HA 0.036 4.596 4.420 -0.023 -0.153 0.269 25 P C -0.236 177.114 177.300 0.082 0.000 1.252 25 P CA -0.809 62.333 63.100 0.069 0.000 0.780 25 P CB -0.695 31.097 31.700 0.153 0.000 0.829 26 V N -0.255 119.634 119.914 -0.041 0.000 2.775 26 V HA 0.105 4.333 4.120 0.179 0.000 0.299 26 V C -1.630 174.379 176.094 -0.141 0.000 1.062 26 V CA -0.616 61.702 62.300 0.029 0.000 1.063 26 V CB 1.236 33.075 31.823 0.028 0.000 0.994 26 V HN -0.515 7.635 8.190 -0.067 0.000 0.483 27 Y N 2.830 123.198 120.300 0.114 0.000 2.349 27 Y HA 0.524 5.394 4.550 0.236 -0.179 0.324 27 Y C -0.978 175.142 175.900 0.367 0.000 1.005 27 Y CA -1.469 56.759 58.100 0.213 0.000 1.240 27 Y CB 1.109 39.575 38.460 0.011 0.000 1.117 27 Y HN 0.010 8.496 8.280 0.343 0.000 0.463 28 E N 3.877 124.327 120.200 0.416 0.000 2.238 28 E HA 0.447 4.963 4.350 0.276 0.000 0.267 28 E C -1.439 175.193 176.600 0.054 0.000 0.887 28 E CA -2.901 53.643 56.400 0.239 0.000 0.769 28 E CB 4.335 34.104 29.700 0.115 0.000 1.187 28 E HN -0.075 8.473 8.360 0.314 0.000 0.416 29 C N 4.540 123.760 119.300 -0.133 0.000 2.373 29 C HA 0.614 5.020 4.460 -0.492 -0.242 0.354 29 C C 0.696 175.582 174.990 -0.173 0.000 1.249 29 C CA -1.439 57.385 59.018 -0.325 0.000 1.784 29 C CB 1.071 28.614 27.740 -0.327 0.000 2.408 29 C HN 0.719 8.929 8.230 -0.033 0.000 0.542 30 E N 5.590 125.699 120.200 -0.153 0.000 2.030 30 E HA -0.141 4.160 4.350 -0.081 0.000 0.189 30 E C 0.151 176.668 176.600 -0.139 0.000 0.974 30 E CA 2.161 58.498 56.400 -0.106 0.000 0.807 30 E CB 0.572 30.232 29.700 -0.067 0.000 0.771 30 E HN 0.620 8.772 8.360 -0.165 0.108 0.451 31 R N -1.302 119.094 120.500 -0.175 0.000 2.534 31 R HA 0.263 4.491 4.340 -0.187 0.000 0.301 31 R C -1.910 174.181 176.300 -0.350 0.000 0.961 31 R CA -1.220 54.758 56.100 -0.204 0.000 0.871 31 R CB 2.040 32.257 30.300 -0.139 0.000 1.170 31 R HN -0.252 7.917 8.270 -0.169 0.000 0.446 32 S N 3.902 119.344 115.700 -0.429 0.000 2.718 32 S HA 0.600 4.739 4.470 -0.975 -0.254 0.294 32 S C -1.116 173.211 174.600 -0.455 0.000 1.157 32 S CA -1.187 56.562 58.200 -0.752 0.000 1.121 32 S CB 1.252 63.850 63.200 -1.003 0.000 1.015 32 S HN 0.437 8.558 8.310 -0.315 0.000 0.479 33 D N 8.845 129.041 120.400 -0.339 0.000 2.344 33 D HA 0.421 4.969 4.640 -0.153 0.000 0.239 33 D C -1.514 174.728 176.300 -0.096 0.000 1.064 33 D CA -0.507 53.392 54.000 -0.168 0.000 0.829 33 D CB 2.688 43.424 40.800 -0.108 0.000 1.129 33 D HN -0.231 7.922 8.370 -0.360 0.000 0.506 34 V N -1.424 118.459 119.914 -0.052 0.000 2.326 34 V HA 0.449 4.590 4.120 0.034 0.000 0.281 34 V C -0.774 175.325 176.094 0.009 0.000 1.015 34 V CA -1.037 61.268 62.300 0.009 0.000 0.823 34 V CB 0.005 31.852 31.823 0.039 0.000 1.009 34 V HN 0.415 8.566 8.190 -0.065 0.000 0.436 35 Q N 6.656 126.465 119.800 0.014 0.000 2.313 35 Q HA 0.082 4.432 4.340 0.017 0.000 0.263 35 Q C -0.349 175.674 176.000 0.039 0.000 0.820 35 Q CA 0.639 56.454 55.803 0.019 0.000 0.974 35 Q CB 1.469 30.213 28.738 0.011 0.000 1.156 35 Q HN 0.786 9.065 8.270 0.015 0.000 0.517 36 I N -4.235 116.360 120.570 0.042 0.000 3.445 36 I HA 0.357 4.593 4.170 0.108 0.000 0.303 36 I C 0.123 176.286 176.117 0.076 0.000 1.129 36 I CA -2.050 59.304 61.300 0.090 0.000 0.989 36 I CB 1.501 39.580 38.000 0.131 0.000 1.314 36 I HN -0.699 7.524 8.210 0.021 0.000 0.488 37 H N -0.154 118.934 119.070 0.030 0.000 2.319 37 H HA -0.211 4.362 4.556 0.028 0.000 0.297 37 H C -0.178 175.173 175.328 0.038 0.000 1.097 37 H CA 2.184 58.249 56.048 0.028 0.000 1.285 37 H CB -0.150 29.623 29.762 0.019 0.000 1.368 37 H HN 0.087 8.661 8.280 0.489 0.000 0.495 38 V N 2.248 121.649 119.914 -0.856 0.000 2.294 38 V HA 0.233 4.197 4.120 -0.259 0.000 0.272 38 V C -1.300 174.675 176.094 -0.198 0.000 1.027 38 V CA -4.219 57.785 62.300 -0.494 0.000 0.823 38 V CB 1.491 32.954 31.823 -0.599 0.000 1.030 38 V HN -0.466 6.832 8.190 -1.481 0.003 0.457 39 P HA 0.242 4.731 4.420 0.045 -0.042 0.296 39 P C -1.490 175.913 177.300 0.171 0.000 1.295 39 P CA -0.293 62.875 63.100 0.114 0.000 0.754 39 P CB 1.325 33.208 31.700 0.305 0.000 1.311 40 T N -3.012 111.643 114.554 0.168 0.000 2.847 40 T HA 0.355 4.722 4.350 0.199 0.103 0.291 40 T C -1.343 173.415 174.700 0.096 0.000 0.998 40 T CA -1.503 60.685 62.100 0.146 0.000 0.967 40 T CB 1.303 70.186 68.868 0.024 0.000 0.954 40 T HN -0.109 8.173 8.240 0.071 0.000 0.441 41 F N 6.285 126.208 119.950 -0.045 0.000 2.460 41 F HA 0.526 5.136 4.527 -0.166 -0.183 0.341 41 F C 0.212 175.928 175.800 -0.140 0.000 1.130 41 F CA -1.924 55.992 58.000 -0.141 0.000 0.962 41 F CB 2.914 41.803 39.000 -0.185 0.000 1.171 41 F HN 0.634 9.043 8.300 0.411 0.138 0.436 42 T N 6.676 121.178 114.554 -0.086 0.000 2.782 42 T HA 0.127 4.717 4.350 0.070 -0.198 0.298 42 T C -1.025 173.630 174.700 -0.075 0.000 0.944 42 T CA -0.010 62.073 62.100 -0.030 0.000 1.001 42 T CB -0.382 68.460 68.868 -0.044 0.000 0.932 42 T HN 0.386 8.514 8.240 -0.187 0.000 0.524 43 F N 8.504 128.533 119.950 0.132 0.000 2.411 43 F HA 0.398 5.252 4.527 0.146 -0.239 0.355 43 F C -0.710 175.131 175.800 0.067 0.000 1.117 43 F CA -0.358 57.729 58.000 0.146 0.000 1.139 43 F CB 1.386 40.532 39.000 0.244 0.000 1.120 43 F HN -0.249 8.247 8.300 0.327 0.000 0.493 44 R N 5.935 126.554 120.500 0.198 0.000 2.221 44 R HA 0.435 4.967 4.340 0.051 -0.161 0.327 44 R C -1.580 174.685 176.300 -0.058 0.000 1.033 44 R CA -1.131 55.005 56.100 0.059 0.000 0.887 44 R CB 1.850 32.167 30.300 0.029 0.000 1.057 44 R HN 0.766 9.161 8.270 0.209 0.000 0.455 45 V N 9.038 128.868 119.914 -0.139 0.000 2.350 45 V HA 0.766 4.863 4.120 -0.517 -0.287 0.276 45 V C -1.737 174.260 176.094 -0.161 0.000 1.028 45 V CA -2.377 59.738 62.300 -0.309 0.000 0.860 45 V CB 2.520 34.142 31.823 -0.335 0.000 0.990 45 V HN 0.893 8.927 8.190 -0.066 0.116 0.453 46 T N 11.228 125.694 114.554 -0.147 0.000 2.842 46 T HA 0.520 5.013 4.350 -0.053 -0.175 0.308 46 T C -1.184 173.485 174.700 -0.052 0.000 1.041 46 T CA -0.719 61.339 62.100 -0.070 0.000 0.964 46 T CB 0.432 69.274 68.868 -0.043 0.000 0.972 46 T HN -0.092 8.028 8.240 -0.200 0.000 0.460 47 V N 8.166 128.064 119.914 -0.027 0.000 2.349 47 V HA 0.142 4.254 4.120 -0.013 0.000 0.284 47 V C 0.001 176.101 176.094 0.009 0.000 1.014 47 V CA -1.700 60.599 62.300 -0.001 0.000 0.826 47 V CB 0.408 32.256 31.823 0.041 0.000 1.009 47 V HN 0.646 8.822 8.190 -0.023 0.000 0.431 48 G N 9.733 118.530 108.800 -0.005 0.000 4.230 48 G HA2 -0.493 3.460 3.960 -0.011 0.000 0.340 48 G HA3 -0.493 3.471 3.960 0.008 0.000 0.340 48 G C -0.129 174.771 174.900 0.001 0.000 1.315 48 G CA 2.006 47.105 45.100 -0.002 0.000 1.033 48 G HN 0.637 8.917 8.290 -0.016 0.000 0.741 49 D N 2.978 123.383 120.400 0.008 0.000 2.489 49 D HA 0.167 4.807 4.640 0.001 0.000 0.231 49 D C 0.231 176.534 176.300 0.005 0.000 1.114 49 D CA -0.021 53.982 54.000 0.005 0.000 0.842 49 D CB 2.017 42.821 40.800 0.007 0.000 1.133 49 D HN -0.157 8.210 8.370 0.017 0.013 0.506 50 I N 1.783 122.358 120.570 0.009 0.000 2.441 50 I HA 0.058 4.230 4.170 0.004 0.000 0.287 50 I C -1.282 174.831 176.117 -0.006 0.000 1.049 50 I CA 0.713 62.016 61.300 0.005 0.000 1.381 50 I CB 0.864 38.871 38.000 0.013 0.000 1.409 50 I HN -0.350 7.870 8.210 0.015 0.000 0.523 51 T N 8.655 123.204 114.554 -0.008 0.000 2.890 51 T HA 0.860 5.439 4.350 -0.028 -0.245 0.295 51 T C -0.650 174.043 174.700 -0.011 0.000 0.993 51 T CA -0.819 61.272 62.100 -0.016 0.000 0.979 51 T CB 1.510 70.370 68.868 -0.012 0.000 0.967 51 T HN 0.173 8.411 8.240 -0.004 0.000 0.441 52 C N 6.818 126.107 119.300 -0.017 0.000 2.973 52 C HA 0.521 4.983 4.460 0.004 0.000 0.329 52 C C -1.642 173.352 174.990 0.007 0.000 1.327 52 C CA -1.403 57.614 59.018 -0.002 0.000 1.632 52 C CB 3.728 31.469 27.740 0.003 0.000 2.098 52 C HN 0.876 9.085 8.230 -0.035 0.000 0.469 53 T N -1.407 113.165 114.554 0.030 0.000 2.993 53 T HA 0.463 5.068 4.350 0.072 -0.212 0.312 53 T C -0.612 174.137 174.700 0.082 0.000 1.115 53 T CA -0.825 61.309 62.100 0.057 0.000 1.027 53 T CB 2.678 71.570 68.868 0.040 0.000 1.116 53 T HN -0.092 8.166 8.240 0.030 0.000 0.464 54 G N 2.711 111.592 108.800 0.135 0.000 2.873 54 G HA2 0.214 4.240 3.960 0.111 0.000 0.340 54 G HA3 0.214 4.431 3.960 0.185 -0.146 0.340 54 G C -2.014 172.976 174.900 0.150 0.000 1.171 54 G CA -0.589 44.599 45.100 0.148 0.000 1.113 54 G HN 0.439 8.835 8.290 0.176 0.000 0.471 55 E N 5.754 126.012 120.200 0.097 0.000 2.204 55 E HA 0.236 4.641 4.350 0.092 0.000 0.276 55 E C -0.513 176.131 176.600 0.073 0.000 0.974 55 E CA -0.902 55.543 56.400 0.076 0.000 0.815 55 E CB 2.014 31.737 29.700 0.038 0.000 1.119 55 E HN -0.273 8.134 8.360 0.079 0.000 0.393 56 G N 4.606 113.449 108.800 0.073 0.000 3.709 56 G HA2 -0.121 3.866 3.960 0.044 0.000 0.196 56 G HA3 -0.121 3.876 3.960 0.062 0.000 0.196 56 G C -1.468 173.475 174.900 0.071 0.000 1.177 56 G CA -0.087 45.050 45.100 0.062 0.000 0.906 56 G HN 0.443 8.779 8.290 0.077 0.000 0.416 57 T N 1.214 115.829 114.554 0.103 0.000 2.742 57 T HA 0.447 4.844 4.350 0.079 0.000 0.282 57 T C -0.600 174.206 174.700 0.176 0.000 1.025 57 T CA -1.787 60.375 62.100 0.104 0.000 1.020 57 T CB 2.894 71.804 68.868 0.070 0.000 1.317 57 T HN -0.537 7.777 8.240 0.124 0.000 0.538 58 S N 0.920 116.697 115.700 0.129 0.000 2.671 58 S HA 0.101 4.717 4.470 0.243 0.000 0.272 58 S C 1.220 175.874 174.600 0.090 0.000 1.174 58 S CA -0.851 57.396 58.200 0.078 0.000 1.004 58 S CB 1.008 64.125 63.200 -0.138 0.000 1.077 58 S HN 0.213 8.562 8.310 0.065 0.000 0.553 59 K N 0.717 121.139 120.400 0.038 0.000 2.207 59 K HA -0.439 4.077 4.320 0.327 0.000 0.208 59 K C 1.681 178.284 176.600 0.005 0.000 1.046 59 K CA 3.602 59.957 56.287 0.113 0.000 0.929 59 K CB -0.576 31.916 32.500 -0.013 0.000 0.720 59 K HN 0.421 8.527 8.250 -0.239 0.000 0.463 60 K N -2.887 117.505 120.400 -0.014 0.000 1.971 60 K HA -0.253 4.045 4.320 -0.035 0.000 0.221 60 K C 2.514 179.123 176.600 0.016 0.000 1.050 60 K CA 2.862 59.139 56.287 -0.017 0.000 0.967 60 K CB -0.666 31.820 32.500 -0.022 0.000 0.733 60 K HN -0.254 7.927 8.250 -0.039 0.046 0.445 61 L N -1.850 119.400 121.223 0.045 0.000 2.189 61 L HA 0.048 4.423 4.340 0.057 0.000 0.199 61 L C 1.075 178.032 176.870 0.145 0.000 1.074 61 L CA 2.206 57.090 54.840 0.074 0.000 0.783 61 L CB -0.808 41.281 42.059 0.050 0.000 0.955 61 L HN -0.665 7.592 8.230 0.044 0.000 0.460 62 A N -0.071 122.854 122.820 0.175 0.000 1.944 62 A HA -0.549 3.903 4.320 0.220 0.000 0.222 62 A C 1.813 179.567 177.584 0.284 0.000 1.237 62 A CA 3.816 56.012 52.037 0.265 0.000 0.668 62 A CB -1.307 17.922 19.000 0.382 0.000 0.830 62 A HN -0.161 8.079 8.150 0.151 0.000 0.471 63 K N -2.508 118.003 120.400 0.185 0.000 2.002 63 K HA -0.348 3.942 4.320 -0.051 0.000 0.209 63 K C 1.707 178.346 176.600 0.065 0.000 1.048 63 K CA 3.168 59.434 56.287 -0.035 0.000 0.930 63 K CB -0.498 31.808 32.500 -0.323 0.000 0.714 63 K HN -0.392 7.960 8.250 0.172 0.002 0.438 64 H N -1.473 117.591 119.070 -0.009 0.000 2.321 64 H HA -0.343 4.207 4.556 -0.010 0.000 0.295 64 H C 2.830 178.192 175.328 0.056 0.000 1.102 64 H CA 4.097 60.152 56.048 0.011 0.000 1.266 64 H CB -0.098 29.666 29.762 0.004 0.000 1.363 64 H HN -0.660 7.668 8.280 0.171 0.055 0.492 65 R N -1.410 119.208 120.500 0.196 0.000 2.073 65 R HA -0.342 4.237 4.340 0.132 -0.160 0.234 65 R C 2.210 178.579 176.300 0.116 0.000 1.134 65 R CA 3.578 59.763 56.100 0.142 0.000 0.952 65 R CB 0.021 30.404 30.300 0.139 0.000 0.850 65 R HN 0.027 8.431 8.270 0.224 0.000 0.433 66 A N -0.553 122.364 122.820 0.162 0.000 1.884 66 A HA -0.330 4.063 4.320 0.121 0.000 0.219 66 A C 1.792 179.448 177.584 0.120 0.000 1.197 66 A CA 3.238 55.373 52.037 0.164 0.000 0.637 66 A CB -0.691 18.481 19.000 0.286 0.000 0.827 66 A HN 0.027 8.231 8.150 0.195 0.063 0.450 67 A N -3.133 119.798 122.820 0.185 0.000 1.929 67 A HA -0.217 4.202 4.320 0.164 0.000 0.216 67 A C 1.987 179.589 177.584 0.030 0.000 1.176 67 A CA 2.465 54.590 52.037 0.147 0.000 0.628 67 A CB -0.517 18.574 19.000 0.151 0.000 0.816 67 A HN -0.045 8.229 8.150 0.206 0.000 0.444 68 E N -0.847 119.345 120.200 -0.014 0.000 2.058 68 E HA -0.452 3.866 4.350 -0.053 0.000 0.194 68 E C 2.101 178.705 176.600 0.007 0.000 0.997 68 E CA 2.964 59.351 56.400 -0.022 0.000 0.801 68 E CB -0.013 29.692 29.700 0.008 0.000 0.746 68 E HN -0.063 8.108 8.360 -0.011 0.183 0.450 69 A N -1.350 121.484 122.820 0.024 0.000 1.842 69 A HA -0.375 3.956 4.320 0.018 0.000 0.217 69 A C 1.803 179.392 177.584 0.007 0.000 1.206 69 A CA 3.097 55.145 52.037 0.019 0.000 0.630 69 A CB -0.938 18.077 19.000 0.025 0.000 0.839 69 A HN 0.186 8.359 8.150 0.037 0.000 0.447 70 A N -1.366 121.458 122.820 0.007 0.000 1.882 70 A HA -0.439 3.884 4.320 0.005 0.000 0.220 70 A C 2.149 179.732 177.584 -0.001 0.000 1.253 70 A CA 2.884 54.925 52.037 0.008 0.000 0.664 70 A CB -0.760 18.250 19.000 0.017 0.000 0.838 70 A HN -0.809 7.346 8.150 0.009 0.000 0.460 71 I N -1.555 119.011 120.570 -0.006 0.000 2.109 71 I HA -0.780 3.343 4.170 -0.078 0.000 0.233 71 I C 1.881 177.967 176.117 -0.052 0.000 1.005 71 I CA 4.378 65.651 61.300 -0.045 0.000 1.294 71 I CB -0.766 37.209 38.000 -0.041 0.000 1.005 71 I HN -0.593 7.622 8.210 0.009 0.000 0.392 72 N N -1.430 117.252 118.700 -0.031 0.000 2.144 72 N HA -0.408 4.315 4.740 -0.029 0.000 0.195 72 N C 2.488 177.981 175.510 -0.027 0.000 1.006 72 N CA 3.561 56.596 53.050 -0.025 0.000 0.880 72 N CB -0.064 38.419 38.487 -0.008 0.000 1.018 72 N HN -0.519 7.849 8.380 -0.021 0.000 0.443 73 I N -0.438 120.119 120.570 -0.022 0.000 2.333 73 I HA -0.348 3.813 4.170 -0.015 0.000 0.246 73 I C 1.697 177.796 176.117 -0.031 0.000 1.106 73 I CA 3.404 64.693 61.300 -0.018 0.000 1.411 73 I CB 0.080 38.076 38.000 -0.006 0.000 1.082 73 I HN -0.260 7.816 8.210 -0.017 0.123 0.420 74 L N -1.253 119.939 121.223 -0.050 0.000 2.261 74 L HA -0.386 3.928 4.340 -0.044 0.000 0.216 74 L C 1.691 178.493 176.870 -0.113 0.000 1.114 74 L CA 3.138 57.923 54.840 -0.091 0.000 0.777 74 L CB -1.594 40.348 42.059 -0.195 0.000 0.910 74 L HN 0.387 8.389 8.230 -0.046 0.201 0.440 75 K N -1.395 118.950 120.400 -0.092 0.000 2.063 75 K HA -0.190 4.072 4.320 -0.097 0.000 0.204 75 K C 1.928 178.500 176.600 -0.047 0.000 1.039 75 K CA 2.564 58.804 56.287 -0.078 0.000 0.957 75 K CB -0.178 32.281 32.500 -0.067 0.000 0.764 75 K HN -0.268 7.782 8.250 -0.078 0.153 0.447 76 A N -0.822 121.977 122.820 -0.034 0.000 1.840 76 A HA -0.155 4.153 4.320 -0.020 0.000 0.214 76 A C 1.797 179.371 177.584 -0.017 0.000 1.198 76 A CA 2.230 54.255 52.037 -0.021 0.000 0.608 76 A CB -0.259 18.732 19.000 -0.015 0.000 0.839 76 A HN -0.447 7.682 8.150 -0.035 0.000 0.443 77 N N -1.047 117.645 118.700 -0.015 0.000 2.149 77 N HA -0.219 4.518 4.740 -0.004 0.000 0.188 77 N C 0.416 175.923 175.510 -0.006 0.000 1.019 77 N CA 0.738 53.784 53.050 -0.007 0.000 0.857 77 N CB 0.237 38.722 38.487 -0.002 0.000 0.997 77 N HN -0.201 8.083 8.380 -0.017 0.086 0.426 78 A N -2.389 120.423 122.820 -0.014 0.000 2.687 78 A HA -0.334 4.144 4.320 -0.025 -0.172 0.299 78 A C -1.297 176.294 177.584 0.012 0.000 1.497 78 A CA 0.454 52.484 52.037 -0.010 0.000 0.751 78 A CB -2.008 16.986 19.000 -0.010 0.000 1.048 78 A HN -0.752 7.369 8.150 -0.025 0.014 0.464 79 S N -1.550 114.164 115.700 0.023 0.000 2.931 79 S HA -0.301 4.184 4.470 0.025 0.000 0.342 79 S C 0.016 174.642 174.600 0.044 0.000 1.220 79 S CA 2.133 60.356 58.200 0.037 0.000 1.045 79 S CB 0.017 63.252 63.200 0.057 0.000 0.758 79 S HN -0.102 8.215 8.310 0.017 0.004 0.508 80 G N 3.284 112.101 108.800 0.030 0.000 3.532 80 G HA2 0.052 4.031 3.960 0.031 0.000 0.272 80 G HA3 0.052 4.029 3.960 0.028 0.000 0.272 80 G C -2.832 172.078 174.900 0.017 0.000 3.843 80 G CA -0.646 44.470 45.100 0.027 0.000 0.482 80 G HN -0.166 8.137 8.290 0.023 0.000 0.274 81 P HA 0.270 4.695 4.420 0.008 0.000 0.271 81 P C -0.820 176.485 177.300 0.007 0.000 1.220 81 P CA -0.325 62.780 63.100 0.009 0.000 0.768 81 P CB 0.960 32.664 31.700 0.007 0.000 0.848 82 S N 2.106 117.810 115.700 0.006 0.000 2.738 82 S HA 0.303 4.776 4.470 0.005 0.000 0.284 82 S C -0.088 174.514 174.600 0.003 0.000 1.146 82 S CA -0.291 57.912 58.200 0.005 0.000 0.997 82 S CB 1.023 64.225 63.200 0.004 0.000 1.081 82 S HN 0.159 8.472 8.310 0.005 0.000 0.553 83 S N 0.364 116.065 115.700 0.002 0.000 2.693 83 S HA 0.225 4.696 4.470 0.001 0.000 0.276 83 S C -0.103 174.498 174.600 0.001 0.000 1.192 83 S CA -0.408 57.793 58.200 0.002 0.000 0.994 83 S CB 1.215 64.415 63.200 0.001 0.000 1.012 83 S HN 0.267 8.578 8.310 0.003 0.000 0.550 84 G N 0.000 108.801 108.800 0.001 0.000 5.446 84 G HA2 0.000 nan 3.960 nan 0.000 0.244 84 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 84 G CA 0.000 45.100 45.100 0.001 0.000 0.502 84 G HN 0.000 8.290 8.290 0.001 0.000 0.925