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 2dmt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGEP GTKAKKGRRS RTVFTELQLM GLEKRFEKQK YLSTPDRIDL DATA SEQUENCE AESLGLSQLQ VKTWYQNRRM KWKKSGPSSG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 0.457 116.158 115.700 0.001 0.000 2.481 2 S HA 0.387 4.858 4.470 0.001 0.000 0.262 2 S C -1.245 173.356 174.600 0.002 0.000 1.061 2 S CA -0.644 57.557 58.200 0.001 0.000 1.039 2 S CB 1.624 64.825 63.200 0.001 0.000 1.170 2 S HN 0.767 9.078 8.310 0.001 0.000 0.437 3 S N 2.543 118.244 115.700 0.002 0.000 2.599 3 S HA 0.469 4.940 4.470 0.002 0.000 0.287 3 S C -0.006 174.595 174.600 0.002 0.000 1.105 3 S CA -0.452 57.750 58.200 0.002 0.000 0.899 3 S CB 2.223 65.424 63.200 0.002 0.000 1.100 3 S HN 0.399 8.710 8.310 0.001 0.000 0.482 4 G N 1.033 109.834 108.800 0.002 0.000 2.760 4 G HA2 0.006 3.967 3.960 0.002 0.000 0.236 4 G HA3 0.006 3.967 3.960 0.002 0.000 0.236 4 G C -0.388 174.513 174.900 0.002 0.000 1.243 4 G CA -0.174 44.928 45.100 0.002 0.000 0.850 4 G HN 0.673 8.965 8.290 0.002 0.000 0.595 5 S N -1.415 114.285 115.700 0.001 0.000 2.748 5 S HA -0.054 4.417 4.470 0.001 0.000 0.241 5 S C 0.302 174.903 174.600 0.001 0.000 1.064 5 S CA -0.012 58.188 58.200 0.001 0.000 0.892 5 S CB 1.001 64.202 63.200 0.001 0.000 0.810 5 S HN -0.141 8.170 8.310 0.001 0.000 0.555 6 S N 1.051 116.752 115.700 0.001 0.000 2.584 6 S HA 0.098 4.569 4.470 0.001 0.000 0.282 6 S C -0.825 173.775 174.600 0.001 0.000 1.138 6 S CA 0.388 58.589 58.200 0.001 0.000 0.987 6 S CB 1.163 64.363 63.200 0.001 0.000 1.137 6 S HN -0.381 7.930 8.310 0.001 0.000 0.457 7 G N 4.872 113.673 108.800 0.001 0.000 3.749 7 G HA2 0.204 4.165 3.960 0.001 0.000 0.339 7 G HA3 0.204 4.165 3.960 0.002 0.000 0.339 7 G C -0.876 174.024 174.900 0.001 0.000 1.513 7 G CA 0.165 45.266 45.100 0.002 0.000 1.035 7 G HN 0.189 8.480 8.290 0.002 0.000 0.480 8 G N 0.951 109.752 108.800 0.001 0.000 2.389 8 G HA2 0.136 4.097 3.960 0.001 0.000 0.317 8 G HA3 0.136 4.097 3.960 0.001 0.000 0.317 8 G C -0.170 174.731 174.900 0.001 0.000 1.137 8 G CA -0.449 44.652 45.100 0.001 0.000 0.870 8 G HN -0.095 8.195 8.290 0.001 0.000 0.496 9 E N 1.375 121.575 120.200 0.001 0.000 2.392 9 E HA 0.035 4.385 4.350 0.000 0.000 0.264 9 E C 0.032 176.632 176.600 0.001 0.000 1.024 9 E CA -1.870 54.530 56.400 0.001 0.000 0.903 9 E CB 0.559 30.259 29.700 0.000 0.000 0.963 9 E HN 0.097 8.458 8.360 0.001 0.000 0.432 10 P HA -0.046 4.375 4.420 0.000 0.000 0.226 10 P C -0.636 176.665 177.300 0.001 0.000 1.153 10 P CA 0.057 63.157 63.100 0.000 0.000 0.777 10 P CB 0.808 32.508 31.700 0.000 0.000 0.794 11 G N 0.771 109.572 108.800 0.001 0.000 2.088 11 G HA2 -0.048 3.913 3.960 0.001 0.000 0.222 11 G HA3 -0.048 3.913 3.960 0.001 0.000 0.222 11 G C -1.614 173.287 174.900 0.001 0.000 1.690 11 G CA -0.281 44.819 45.100 0.001 0.000 0.923 11 G HN -0.263 7.978 8.290 0.000 0.049 0.730 12 T N -1.532 113.023 114.554 0.001 0.000 2.907 12 T HA 0.448 4.798 4.350 0.001 0.000 0.290 12 T C -1.247 173.455 174.700 0.003 0.000 1.066 12 T CA -1.044 61.057 62.100 0.002 0.000 1.012 12 T CB 2.023 70.891 68.868 0.001 0.000 1.184 12 T HN -0.343 7.898 8.240 0.002 0.000 0.522 13 K N -0.177 120.226 120.400 0.004 0.000 2.551 13 K HA 0.292 4.615 4.320 0.006 0.000 0.269 13 K C -2.189 174.415 176.600 0.007 0.000 0.949 13 K CA -0.858 55.432 56.287 0.006 0.000 0.849 13 K CB 1.780 34.283 32.500 0.006 0.000 1.411 13 K HN 0.324 8.576 8.250 0.003 0.000 0.432 14 A N 2.977 125.803 122.820 0.009 0.000 2.393 14 A HA 0.382 4.710 4.320 0.013 0.000 0.306 14 A C -0.545 177.048 177.584 0.015 0.000 1.050 14 A CA -0.386 51.659 52.037 0.013 0.000 0.724 14 A CB 1.481 20.489 19.000 0.013 0.000 1.248 14 A HN 0.208 8.364 8.150 0.009 0.000 0.424 15 K N 1.099 121.511 120.400 0.019 0.000 2.259 15 K HA 0.260 4.591 4.320 0.019 0.000 0.249 15 K C -0.677 175.939 176.600 0.027 0.000 0.942 15 K CA -0.460 55.839 56.287 0.022 0.000 0.816 15 K CB 0.839 33.352 32.500 0.023 0.000 1.155 15 K HN 0.080 8.343 8.250 0.020 0.000 0.428 16 K N 1.838 122.254 120.400 0.026 0.000 2.345 16 K HA 0.191 4.531 4.320 0.034 0.000 0.255 16 K C -0.180 176.440 176.600 0.034 0.000 0.934 16 K CA 0.020 56.325 56.287 0.030 0.000 0.801 16 K CB 0.772 33.287 32.500 0.024 0.000 1.137 16 K HN 0.110 8.374 8.250 0.023 0.000 0.424 17 G N 3.914 112.739 108.800 0.042 0.000 4.757 17 G HA2 0.184 4.168 3.960 0.040 0.000 0.303 17 G HA3 0.184 4.178 3.960 0.057 0.000 0.303 17 G C -1.209 173.721 174.900 0.049 0.000 1.318 17 G CA -0.045 45.084 45.100 0.047 0.000 1.020 17 G HN 0.311 8.628 8.290 0.046 0.000 0.589 18 R N 0.883 121.407 120.500 0.039 0.000 3.152 18 R HA -0.161 4.205 4.340 0.043 0.000 0.209 18 R C -0.708 175.613 176.300 0.035 0.000 1.649 18 R CA -0.067 56.056 56.100 0.037 0.000 1.185 18 R CB -0.915 29.401 30.300 0.028 0.000 1.258 18 R HN -0.016 8.218 8.270 0.034 0.057 0.656 19 R N 3.313 123.838 120.500 0.043 0.000 2.476 19 R HA 0.277 4.634 4.340 0.028 0.000 0.305 19 R C 0.377 176.701 176.300 0.040 0.000 0.965 19 R CA -0.562 55.560 56.100 0.036 0.000 0.867 19 R CB 2.349 32.669 30.300 0.032 0.000 1.176 19 R HN 0.050 8.326 8.270 0.054 0.026 0.447 20 S N 4.427 120.146 115.700 0.031 0.000 3.324 20 S HA 0.182 4.678 4.470 0.044 0.000 0.229 20 S C -0.140 174.472 174.600 0.019 0.000 1.417 20 S CA 0.293 58.512 58.200 0.031 0.000 1.211 20 S CB -0.797 62.419 63.200 0.027 0.000 1.157 20 S HN 0.638 8.963 8.310 0.025 0.000 0.491 21 R N 1.278 121.786 120.500 0.012 0.000 2.191 21 R HA 0.157 4.491 4.340 -0.010 0.000 0.187 21 R C 0.160 176.437 176.300 -0.040 0.000 1.078 21 R CA 0.235 56.329 56.100 -0.010 0.000 1.139 21 R CB 1.072 31.365 30.300 -0.011 0.000 1.120 21 R HN -0.239 7.951 8.270 0.021 0.093 0.536 22 T N 1.636 116.161 114.554 -0.047 0.000 2.800 22 T HA -0.165 4.068 4.350 -0.194 0.000 0.283 22 T C -0.198 174.389 174.700 -0.188 0.000 0.999 22 T CA 0.924 62.937 62.100 -0.145 0.000 1.176 22 T CB 0.500 69.311 68.868 -0.095 0.000 0.973 22 T HN -0.238 7.995 8.240 -0.013 0.000 0.519 23 V N 1.622 121.340 119.914 -0.325 0.000 2.656 23 V HA 0.263 4.332 4.120 -0.085 0.000 0.307 23 V C -1.230 174.613 176.094 -0.418 0.000 1.051 23 V CA -0.934 61.227 62.300 -0.231 0.000 0.893 23 V CB 1.944 33.707 31.823 -0.100 0.000 0.999 23 V HN -0.177 7.793 8.190 -0.368 0.000 0.426 24 F N 4.354 124.304 119.950 0.001 0.000 2.469 24 F HA 0.470 5.120 4.527 -0.053 -0.155 0.332 24 F C 0.630 176.410 175.800 -0.033 0.000 1.103 24 F CA -1.845 56.130 58.000 -0.042 0.000 0.979 24 F CB 2.705 41.647 39.000 -0.096 0.000 1.137 24 F HN -0.040 8.366 8.300 0.177 0.000 0.463 25 T N 1.760 116.392 114.554 0.130 0.000 2.910 25 T HA 0.084 4.467 4.350 0.055 0.000 0.293 25 T C 1.332 176.067 174.700 0.057 0.000 1.015 25 T CA -1.419 60.721 62.100 0.067 0.000 1.094 25 T CB 1.711 70.599 68.868 0.033 0.000 0.968 25 T HN 0.659 9.365 8.240 0.132 -0.387 0.521 26 E N 3.803 124.027 120.200 0.040 0.000 2.164 26 E HA -0.432 3.937 4.350 0.031 0.000 0.206 26 E C 2.150 178.754 176.600 0.007 0.000 1.032 26 E CA 3.964 60.380 56.400 0.025 0.000 0.832 26 E CB -0.562 29.149 29.700 0.020 0.000 0.742 26 E HN 0.713 9.096 8.360 0.038 0.000 0.460 27 L N -1.436 119.790 121.223 0.006 0.000 2.005 27 L HA -0.301 4.033 4.340 -0.009 0.000 0.207 27 L C 1.413 178.268 176.870 -0.025 0.000 1.072 27 L CA 3.220 58.056 54.840 -0.006 0.000 0.744 27 L CB -0.303 41.755 42.059 -0.002 0.000 0.895 27 L HN -0.181 8.043 8.230 0.013 0.013 0.433 28 Q N -1.342 118.451 119.800 -0.012 0.000 2.045 28 Q HA -0.444 3.867 4.340 -0.049 0.000 0.206 28 Q C 2.712 178.611 176.000 -0.168 0.000 0.991 28 Q CA 3.394 59.173 55.803 -0.041 0.000 0.851 28 Q CB -0.129 28.653 28.738 0.073 0.000 0.911 28 Q HN -0.725 7.554 8.270 0.014 0.000 0.418 29 L N -1.267 119.862 121.223 -0.156 0.000 2.013 29 L HA -0.456 3.536 4.340 -0.581 0.000 0.212 29 L C 1.884 178.642 176.870 -0.187 0.000 1.073 29 L CA 2.994 57.675 54.840 -0.265 0.000 0.753 29 L CB -0.278 41.733 42.059 -0.080 0.000 0.890 29 L HN 0.268 8.473 8.230 -0.042 0.000 0.432 30 M N -0.302 119.246 119.600 -0.087 0.000 2.089 30 M HA -0.422 4.042 4.480 -0.027 0.000 0.257 30 M C 2.372 178.636 176.300 -0.061 0.000 1.071 30 M CA 3.673 58.944 55.300 -0.049 0.000 1.096 30 M CB -0.152 32.432 32.600 -0.026 0.000 1.330 30 M HN -0.122 8.131 8.290 -0.062 0.000 0.403 31 G N -1.945 106.803 108.800 -0.088 0.000 2.394 31 G HA2 -0.314 3.625 3.960 -0.036 0.000 0.215 31 G HA3 -0.314 3.604 3.960 -0.071 0.000 0.215 31 G C 0.759 175.600 174.900 -0.098 0.000 1.165 31 G CA 1.723 46.779 45.100 -0.072 0.000 0.784 31 G HN -0.458 7.773 8.290 -0.095 0.002 0.535 32 L N 1.539 122.603 121.223 -0.264 0.000 2.042 32 L HA -0.510 3.713 4.340 -0.194 0.000 0.210 32 L C 2.247 179.067 176.870 -0.082 0.000 1.076 32 L CA 3.242 57.826 54.840 -0.426 0.000 0.749 32 L CB -0.250 40.960 42.059 -1.414 0.000 0.893 32 L HN 0.170 8.139 8.230 -0.325 0.066 0.432 33 E N -2.168 118.029 120.200 -0.005 0.000 2.106 33 E HA -0.411 4.163 4.350 0.373 0.000 0.192 33 E C 2.356 179.024 176.600 0.114 0.000 0.984 33 E CA 3.281 59.793 56.400 0.186 0.000 0.806 33 E CB -0.320 29.450 29.700 0.116 0.000 0.750 33 E HN 0.257 8.530 8.360 -0.135 0.006 0.458 34 K N -0.104 120.331 120.400 0.059 0.000 2.002 34 K HA -0.291 4.054 4.320 0.043 0.000 0.209 34 K C 2.540 179.185 176.600 0.075 0.000 1.048 34 K CA 2.681 58.998 56.287 0.050 0.000 0.930 34 K CB -0.274 32.239 32.500 0.023 0.000 0.714 34 K HN -0.600 7.580 8.250 0.023 0.084 0.438 35 R N -1.496 119.066 120.500 0.104 0.000 2.082 35 R HA -0.294 4.098 4.340 0.086 0.000 0.228 35 R C 2.178 178.582 176.300 0.173 0.000 1.140 35 R CA 2.879 59.063 56.100 0.139 0.000 0.920 35 R CB -0.507 29.907 30.300 0.190 0.000 0.828 35 R HN -0.220 8.103 8.270 0.087 0.000 0.430 36 F N 1.159 121.138 119.950 0.048 0.000 2.045 36 F HA -0.360 4.182 4.527 -0.210 -0.141 0.297 36 F C 2.475 178.135 175.800 -0.233 0.000 1.114 36 F CA 2.988 60.833 58.000 -0.259 0.000 1.207 36 F CB -0.273 38.377 39.000 -0.583 0.000 0.964 36 F HN -0.268 8.261 8.300 0.381 0.000 0.486 37 E N -2.584 117.761 120.200 0.241 0.000 2.065 37 E HA -0.495 3.935 4.350 0.133 0.000 0.201 37 E C 2.592 179.182 176.600 -0.017 0.000 1.016 37 E CA 3.240 59.700 56.400 0.100 0.000 0.818 37 E CB -0.544 29.191 29.700 0.058 0.000 0.749 37 E HN -0.403 8.105 8.360 0.246 0.000 0.453 38 K N -2.384 118.010 120.400 -0.011 0.000 2.032 38 K HA -0.265 4.033 4.320 -0.037 0.000 0.209 38 K C 1.938 178.476 176.600 -0.103 0.000 1.048 38 K CA 2.429 58.692 56.287 -0.040 0.000 0.927 38 K CB 0.670 33.163 32.500 -0.012 0.000 0.712 38 K HN -0.591 7.676 8.250 0.028 0.000 0.441 39 Q N -2.150 117.569 119.800 -0.136 0.000 2.464 39 Q HA 0.152 4.343 4.340 -0.249 0.000 0.256 39 Q C -0.630 175.096 176.000 -0.456 0.000 1.020 39 Q CA -1.234 54.435 55.803 -0.224 0.000 0.716 39 Q CB 0.519 29.193 28.738 -0.108 0.000 1.230 39 Q HN 0.149 8.369 8.270 -0.082 0.000 0.494 40 K N 4.174 124.096 120.400 -0.796 0.000 2.127 40 K HA -0.319 2.926 4.320 -1.922 -0.078 0.212 40 K C -0.666 175.219 176.600 -1.191 0.000 1.050 40 K CA 2.712 58.104 56.287 -1.492 0.000 0.929 40 K CB -0.031 31.371 32.500 -1.831 0.000 0.715 40 K HN 0.458 8.313 8.250 -0.658 0.000 0.457 41 Y N -4.402 115.699 120.300 -0.331 0.000 2.338 41 Y HA 0.106 4.621 4.550 -0.058 0.000 0.333 41 Y C -0.671 175.163 175.900 -0.111 0.000 0.968 41 Y CA -2.343 55.667 58.100 -0.150 0.000 1.123 41 Y CB 0.479 38.859 38.460 -0.134 0.000 1.165 41 Y HN -0.517 7.333 8.280 -0.705 0.007 0.452 42 L N 3.610 124.831 121.223 -0.004 0.000 2.479 42 L HA 0.182 4.508 4.340 -0.024 0.000 0.249 42 L C 0.368 177.211 176.870 -0.044 0.000 1.178 42 L CA -0.533 54.275 54.840 -0.054 0.000 0.811 42 L CB 0.882 42.861 42.059 -0.133 0.000 1.187 42 L HN 0.047 8.221 8.230 -0.094 0.000 0.480 43 S N -0.719 114.958 115.700 -0.040 0.000 2.707 43 S HA 0.202 4.658 4.470 -0.023 0.000 0.276 43 S C 1.054 175.629 174.600 -0.042 0.000 1.179 43 S CA -0.602 57.579 58.200 -0.031 0.000 0.992 43 S CB 1.048 64.236 63.200 -0.020 0.000 1.030 43 S HN -0.027 8.260 8.310 -0.038 0.000 0.554 44 T N 3.167 117.701 114.554 -0.032 0.000 2.607 44 T HA -0.220 4.107 4.350 -0.039 0.000 0.267 44 T C 0.249 174.931 174.700 -0.031 0.000 1.049 44 T CA 6.288 68.369 62.100 -0.032 0.000 1.162 44 T CB -1.668 67.187 68.868 -0.023 0.000 0.863 44 T HN 0.353 8.578 8.240 -0.025 0.000 0.424 45 P HA 0.061 4.470 4.420 -0.019 0.000 0.216 45 P C 1.011 178.296 177.300 -0.023 0.000 1.153 45 P CA 2.644 65.731 63.100 -0.020 0.000 0.844 45 P CB -0.288 31.403 31.700 -0.015 0.000 0.787 46 D N -0.469 119.915 120.400 -0.026 0.000 2.137 46 D HA -0.303 4.326 4.640 -0.019 0.000 0.189 46 D C 2.155 178.434 176.300 -0.036 0.000 0.998 46 D CA 4.252 58.237 54.000 -0.026 0.000 0.839 46 D CB -0.399 40.385 40.800 -0.026 0.000 0.962 46 D HN 0.010 8.365 8.370 -0.025 0.000 0.446 47 R N -1.398 119.066 120.500 -0.060 0.000 2.153 47 R HA -0.413 3.868 4.340 -0.099 0.000 0.252 47 R C 2.133 178.404 176.300 -0.049 0.000 1.158 47 R CA 3.300 59.350 56.100 -0.084 0.000 0.975 47 R CB -0.149 30.080 30.300 -0.119 0.000 0.871 47 R HN -0.375 7.857 8.270 -0.064 0.000 0.450 48 I N -1.491 119.058 120.570 -0.035 0.000 2.163 48 I HA -0.495 3.664 4.170 -0.019 0.000 0.240 48 I C 1.402 177.510 176.117 -0.015 0.000 1.081 48 I CA 3.731 65.019 61.300 -0.021 0.000 1.353 48 I CB -0.279 37.711 38.000 -0.017 0.000 1.054 48 I HN -0.600 7.464 8.210 -0.036 0.125 0.407 49 D N -0.525 119.867 120.400 -0.015 0.000 2.149 49 D HA -0.342 4.293 4.640 -0.008 0.000 0.194 49 D C 2.442 178.737 176.300 -0.008 0.000 1.001 49 D CA 3.340 57.334 54.000 -0.010 0.000 0.849 49 D CB 0.080 40.874 40.800 -0.009 0.000 0.939 49 D HN -0.363 7.997 8.370 -0.017 0.000 0.449 50 L N -0.732 120.485 121.223 -0.010 0.000 1.988 50 L HA -0.273 4.065 4.340 -0.003 0.000 0.207 50 L C 1.265 178.131 176.870 -0.007 0.000 1.071 50 L CA 3.317 58.153 54.840 -0.006 0.000 0.744 50 L CB -0.530 41.529 42.059 -0.001 0.000 0.893 50 L HN -0.339 7.873 8.230 -0.014 0.009 0.433 51 A N -2.251 120.565 122.820 -0.007 0.000 2.093 51 A HA -0.435 3.887 4.320 0.005 0.000 0.222 51 A C 2.552 180.136 177.584 0.001 0.000 1.162 51 A CA 2.918 54.955 52.037 0.000 0.000 0.655 51 A CB -1.008 17.994 19.000 0.003 0.000 0.805 51 A HN -0.272 7.870 8.150 -0.013 0.000 0.461 52 E N -4.342 115.857 120.200 -0.003 0.000 2.190 52 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 52 E C 1.688 178.286 176.600 -0.003 0.000 0.978 52 E CA 1.579 57.977 56.400 -0.002 0.000 0.839 52 E CB 0.162 29.860 29.700 -0.004 0.000 0.787 52 E HN -0.399 7.797 8.360 -0.005 0.161 0.473 53 S N -0.056 115.641 115.700 -0.004 0.000 2.371 53 S HA -0.194 4.273 4.470 -0.004 0.000 0.224 53 S C 1.373 175.970 174.600 -0.006 0.000 1.029 53 S CA 2.568 60.766 58.200 -0.005 0.000 0.978 53 S CB 0.453 63.650 63.200 -0.005 0.000 0.833 53 S HN -0.180 8.004 8.310 -0.005 0.124 0.466 54 L N -2.890 118.328 121.223 -0.007 0.000 2.375 54 L HA 0.057 4.391 4.340 -0.009 0.000 0.215 54 L C 0.508 177.378 176.870 0.001 0.000 1.108 54 L CA 0.724 55.560 54.840 -0.008 0.000 0.830 54 L CB 0.768 42.815 42.059 -0.020 0.000 0.959 54 L HN -0.068 8.157 8.230 -0.007 0.000 0.457 55 G N -2.351 106.451 108.800 0.003 0.000 2.131 55 G HA2 -0.362 3.613 3.960 0.003 0.000 0.223 55 G HA3 -0.362 3.600 3.960 0.004 0.000 0.223 55 G C -0.716 174.192 174.900 0.014 0.000 0.990 55 G CA 0.139 45.242 45.100 0.006 0.000 0.671 55 G HN -0.508 7.693 8.290 0.001 0.089 0.521 56 L N -1.533 119.704 121.223 0.025 0.000 2.472 56 L HA 0.277 4.646 4.340 0.049 0.000 0.256 56 L C -0.398 176.495 176.870 0.039 0.000 1.111 56 L CA -1.643 53.228 54.840 0.050 0.000 0.800 56 L CB 1.786 43.898 42.059 0.089 0.000 1.286 56 L HN -0.491 7.749 8.230 0.017 0.000 0.479 57 S N -0.791 114.942 115.700 0.055 0.000 2.462 57 S HA 0.176 4.661 4.470 0.025 0.000 0.294 57 S C 0.603 175.231 174.600 0.048 0.000 1.144 57 S CA -1.218 57.007 58.200 0.041 0.000 1.088 57 S CB 0.978 64.200 63.200 0.036 0.000 1.009 57 S HN -0.032 8.327 8.310 0.082 0.000 0.484 58 Q N 5.572 125.387 119.800 0.024 0.000 2.182 58 Q HA -0.468 3.870 4.340 -0.003 0.000 0.213 58 Q C 2.297 178.314 176.000 0.028 0.000 1.000 58 Q CA 3.677 59.486 55.803 0.010 0.000 0.889 58 Q CB -0.421 28.316 28.738 -0.001 0.000 0.932 58 Q HN 0.752 9.032 8.270 0.016 0.000 0.415 59 L N -1.603 119.649 121.223 0.048 0.000 2.012 59 L HA -0.395 3.980 4.340 0.057 0.000 0.210 59 L C 1.250 178.199 176.870 0.133 0.000 1.073 59 L CA 3.257 58.141 54.840 0.073 0.000 0.748 59 L CB -0.827 41.273 42.059 0.068 0.000 0.891 59 L HN -0.127 8.116 8.230 0.040 0.011 0.431 60 Q N -1.904 117.996 119.800 0.168 0.000 2.012 60 Q HA -0.459 4.110 4.340 0.381 0.000 0.211 60 Q C 2.721 178.903 176.000 0.304 0.000 1.009 60 Q CA 3.157 59.139 55.803 0.298 0.000 0.866 60 Q CB -0.910 28.029 28.738 0.334 0.000 0.945 60 Q HN 0.224 8.474 8.270 0.130 0.098 0.414 61 V N -0.437 119.583 119.914 0.175 0.000 2.250 61 V HA -0.585 3.764 4.120 0.381 0.000 0.250 61 V C 1.969 178.132 176.094 0.114 0.000 1.060 61 V CA 4.040 66.422 62.300 0.138 0.000 1.030 61 V CB -0.720 31.022 31.823 -0.134 0.000 0.643 61 V HN -0.556 7.701 8.190 0.113 0.000 0.445 62 K N -0.520 119.896 120.400 0.026 0.000 2.000 62 K HA -0.438 3.854 4.320 -0.046 0.000 0.218 62 K C 2.283 179.000 176.600 0.194 0.000 1.053 62 K CA 3.963 60.278 56.287 0.046 0.000 0.946 62 K CB -0.100 32.419 32.500 0.030 0.000 0.723 62 K HN -0.581 7.676 8.250 0.013 0.000 0.446 63 T N 1.266 115.953 114.554 0.221 0.000 2.588 63 T HA -0.383 4.078 4.350 0.184 0.000 0.261 63 T C 1.381 176.281 174.700 0.332 0.000 1.069 63 T CA 5.400 67.646 62.100 0.243 0.000 1.172 63 T CB -0.171 68.836 68.868 0.230 0.000 0.863 63 T HN 0.212 8.569 8.240 0.194 0.000 0.408 64 W N 2.577 124.010 121.300 0.221 0.000 2.275 64 W HA -0.538 4.202 4.660 0.134 0.000 0.321 64 W C 1.182 177.846 176.519 0.241 0.000 1.269 64 W CA 4.605 62.056 57.345 0.178 0.000 1.274 64 W CB -0.411 29.086 29.460 0.061 0.000 1.141 64 W HN 0.392 8.810 8.180 0.543 0.088 0.493 65 Y N -3.031 117.464 120.300 0.326 0.000 2.036 65 Y HA -0.637 4.210 4.550 0.496 0.000 0.273 65 Y C 2.437 178.485 175.900 0.248 0.000 1.135 65 Y CA 3.510 61.855 58.100 0.408 0.000 1.106 65 Y CB -0.709 38.009 38.460 0.429 0.000 0.976 65 Y HN 0.107 8.813 8.280 0.897 0.112 0.483 66 Q N -1.959 118.063 119.800 0.369 0.000 2.103 66 Q HA -0.560 3.928 4.340 0.246 0.000 0.213 66 Q C 2.576 178.649 176.000 0.121 0.000 1.008 66 Q CA 3.423 59.357 55.803 0.219 0.000 0.879 66 Q CB -0.352 28.476 28.738 0.149 0.000 0.946 66 Q HN -0.425 8.087 8.270 0.404 0.000 0.413 67 N N -1.983 116.740 118.700 0.038 0.000 2.069 67 N HA -0.315 4.420 4.740 -0.008 0.000 0.191 67 N C 2.305 177.717 175.510 -0.164 0.000 1.031 67 N CA 2.948 55.963 53.050 -0.058 0.000 0.852 67 N CB -0.497 37.936 38.487 -0.090 0.000 1.018 67 N HN -0.278 8.150 8.380 0.076 -0.003 0.423 68 R N -0.273 120.007 120.500 -0.367 0.000 2.073 68 R HA -0.299 3.709 4.340 -0.553 0.000 0.234 68 R C 2.328 178.517 176.300 -0.185 0.000 1.134 68 R CA 2.362 58.118 56.100 -0.574 0.000 0.952 68 R CB -0.507 28.976 30.300 -1.362 0.000 0.850 68 R HN -0.103 7.838 8.270 -0.400 0.090 0.433 69 R N -0.600 119.971 120.500 0.118 0.000 2.133 69 R HA -0.440 4.309 4.340 0.681 0.000 0.245 69 R C 2.456 178.974 176.300 0.362 0.000 1.137 69 R CA 3.220 59.601 56.100 0.468 0.000 0.947 69 R CB -0.469 30.136 30.300 0.509 0.000 0.865 69 R HN 0.084 8.443 8.270 0.148 0.000 0.437 70 M N -2.328 117.373 119.600 0.168 0.000 2.308 70 M HA -0.427 4.105 4.480 0.086 0.000 0.257 70 M C 2.069 178.395 176.300 0.043 0.000 1.070 70 M CA 3.269 58.617 55.300 0.080 0.000 1.080 70 M CB -0.976 31.640 32.600 0.026 0.000 1.274 70 M HN -0.658 7.712 8.290 0.133 0.000 0.434 71 K N -2.711 117.696 120.400 0.012 0.000 2.063 71 K HA -0.325 3.977 4.320 -0.030 0.000 0.208 71 K C 1.680 178.297 176.600 0.028 0.000 1.048 71 K CA 2.464 58.742 56.287 -0.014 0.000 0.928 71 K CB -0.195 32.268 32.500 -0.061 0.000 0.713 71 K HN -0.595 7.645 8.250 -0.017 0.000 0.442 72 W N -0.941 120.305 121.300 -0.090 0.000 2.321 72 W HA -0.325 4.294 4.660 -0.068 0.000 0.306 72 W C 0.208 176.721 176.519 -0.010 0.000 1.217 72 W CA 1.796 59.112 57.345 -0.047 0.000 1.257 72 W CB 0.334 29.798 29.460 0.007 0.000 1.145 72 W HN -0.412 7.828 8.180 0.207 0.064 0.509 73 K N -2.156 118.015 120.400 -0.382 0.000 2.159 73 K HA -0.122 3.515 4.320 -1.137 0.000 0.242 73 K C -0.964 175.418 176.600 -0.364 0.000 1.043 73 K CA 0.525 56.443 56.287 -0.614 0.000 0.856 73 K CB 0.453 32.760 32.500 -0.321 0.000 1.072 73 K HN -0.309 7.934 8.250 -0.002 0.006 0.514 74 K N -0.339 119.876 120.400 -0.308 0.000 2.565 74 K HA 0.123 4.352 4.320 -0.151 0.000 0.251 74 K C -1.147 175.368 176.600 -0.141 0.000 0.956 74 K CA -0.014 56.159 56.287 -0.191 0.000 0.809 74 K CB 1.414 33.804 32.500 -0.184 0.000 1.267 74 K HN 0.126 8.169 8.250 -0.345 0.000 0.438 75 S N 4.818 120.459 115.700 -0.098 0.000 2.552 75 S HA 0.250 4.674 4.470 -0.077 0.000 0.314 75 S C 0.141 174.707 174.600 -0.056 0.000 1.099 75 S CA -0.265 57.891 58.200 -0.073 0.000 1.070 75 S CB 1.443 64.608 63.200 -0.059 0.000 0.998 75 S HN 0.202 8.458 8.310 -0.090 0.000 0.474 76 G N 3.956 112.726 108.800 -0.051 0.000 3.749 76 G HA2 0.415 4.352 3.960 -0.037 0.000 0.339 76 G HA3 0.415 4.350 3.960 -0.040 0.000 0.339 76 G C -0.751 174.130 174.900 -0.032 0.000 1.513 76 G CA -0.924 44.152 45.100 -0.040 0.000 1.035 76 G HN 0.213 8.471 8.290 -0.054 0.000 0.480 77 P HA 0.030 4.437 4.420 -0.022 0.000 0.216 77 P C -0.387 176.901 177.300 -0.019 0.000 1.153 77 P CA 0.177 63.264 63.100 -0.022 0.000 0.844 77 P CB 0.810 32.498 31.700 -0.020 0.000 0.787 78 S N -2.144 113.545 115.700 -0.019 0.000 2.428 78 S HA 0.035 4.496 4.470 -0.016 0.000 0.269 78 S C -0.953 173.637 174.600 -0.016 0.000 1.026 78 S CA -0.117 58.074 58.200 -0.016 0.000 1.019 78 S CB -0.038 63.154 63.200 -0.013 0.000 1.191 78 S HN -0.393 7.905 8.310 -0.020 0.000 0.429 79 S N 5.755 121.446 115.700 -0.016 0.000 2.410 79 S HA 0.271 4.732 4.470 -0.015 0.000 0.304 79 S C 0.057 174.649 174.600 -0.013 0.000 1.095 79 S CA -0.255 57.936 58.200 -0.015 0.000 1.089 79 S CB 0.025 63.215 63.200 -0.017 0.000 0.968 79 S HN 0.334 8.634 8.310 -0.016 0.000 0.480 80 G N 0.000 108.793 108.800 -0.011 0.000 5.446 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.954 3.960 -0.009 0.000 0.244 80 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 80 G HN 0.000 8.283 8.290 -0.012 0.000 0.925