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 2g1e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVTVRYYATL RPITKKKEET FNGISKISEL LERLKVEYGS EFTKQMYDGN DATA SEQUENCE NLFKNVIILV NGNNITSMKG LDTEIKDDDK IDLFPPVAGG 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 4.512 4.480 0.053 0.000 0.227 1 M C 0.000 176.334 176.300 0.056 0.000 1.140 1 M CA 0.000 55.327 55.300 0.044 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 V N 2.797 122.764 119.914 0.089 0.000 2.495 2 V HA 0.405 4.679 4.120 0.059 -0.119 0.298 2 V C -1.664 174.493 176.094 0.105 0.000 1.031 2 V CA -2.956 59.396 62.300 0.086 0.000 0.871 2 V CB 3.521 35.395 31.823 0.085 0.000 0.988 2 V HN 0.885 9.145 8.190 0.117 0.000 0.432 3 T N 10.945 125.535 114.554 0.061 0.000 2.806 3 T HA 0.313 4.865 4.350 0.072 -0.159 0.290 3 T C -1.520 173.179 174.700 -0.002 0.000 0.966 3 T CA 0.394 62.519 62.100 0.042 0.000 1.060 3 T CB 0.657 69.534 68.868 0.016 0.000 0.927 3 T HN 0.330 8.597 8.240 0.044 0.000 0.485 4 V N 6.322 126.205 119.914 -0.052 0.000 2.604 4 V HA 0.877 5.128 4.120 -0.142 -0.216 0.305 4 V C -2.459 173.334 176.094 -0.502 0.000 1.043 4 V CA -2.576 59.596 62.300 -0.213 0.000 0.888 4 V CB 4.015 35.707 31.823 -0.218 0.000 0.995 4 V HN 0.885 9.073 8.190 -0.004 0.000 0.429 5 R N 7.117 127.343 120.500 -0.457 0.000 2.589 5 R HA 0.597 4.669 4.340 -0.678 -0.139 0.293 5 R C -0.977 174.940 176.300 -0.638 0.000 0.963 5 R CA -2.244 53.530 56.100 -0.543 0.000 0.905 5 R CB 2.847 33.067 30.300 -0.134 0.000 1.144 5 R HN 0.812 8.934 8.270 -0.246 0.000 0.459 6 Y N -0.314 119.776 120.300 -0.351 0.000 2.376 6 Y HA 0.254 4.707 4.550 -0.162 0.000 0.340 6 Y C -0.787 174.735 175.900 -0.630 0.000 0.965 6 Y CA -0.921 56.981 58.100 -0.329 0.000 1.078 6 Y CB 1.901 40.211 38.460 -0.250 0.000 1.193 6 Y HN -0.311 7.558 8.280 -0.685 0.000 0.452 7 Y N 1.638 121.815 120.300 -0.204 0.000 2.640 7 Y HA 0.023 4.443 4.550 -0.217 0.000 0.274 7 Y C -0.226 175.579 175.900 -0.159 0.000 1.164 7 Y CA 0.266 58.168 58.100 -0.331 0.000 1.189 7 Y CB 2.726 40.620 38.460 -0.945 0.000 1.333 7 Y HN -0.298 8.004 8.280 0.037 0.000 0.494 8 A N -1.082 121.778 122.820 0.067 0.000 2.238 8 A HA -0.162 4.220 4.320 0.102 0.000 0.276 8 A C 1.065 178.694 177.584 0.075 0.000 1.464 8 A CA 0.293 52.391 52.037 0.101 0.000 0.835 8 A CB 0.835 19.930 19.000 0.158 0.000 1.277 8 A HN -0.708 7.483 8.150 0.070 0.000 0.534 9 T N -2.795 111.813 114.554 0.091 0.000 3.025 9 T HA -0.311 4.061 4.350 0.036 0.000 0.270 9 T C 1.301 176.026 174.700 0.041 0.000 1.126 9 T CA 2.653 64.790 62.100 0.062 0.000 1.105 9 T CB -0.511 68.395 68.868 0.064 0.000 0.884 9 T HN 0.451 8.756 8.240 0.108 0.000 0.522 10 L N 0.617 121.875 121.223 0.060 0.000 2.083 10 L HA -0.349 3.891 4.340 -0.165 0.000 0.209 10 L C 1.236 177.913 176.870 -0.322 0.000 1.083 10 L CA 2.115 56.847 54.840 -0.181 0.000 0.752 10 L CB -0.320 41.558 42.059 -0.303 0.000 0.899 10 L HN -0.377 7.858 8.230 0.135 0.076 0.433 11 R N -0.754 119.654 120.500 -0.155 0.000 2.103 11 R HA -0.226 4.036 4.340 -0.130 0.000 0.234 11 R C -0.662 175.559 176.300 -0.132 0.000 1.132 11 R CA 5.561 61.585 56.100 -0.127 0.000 0.925 11 R CB -2.008 28.248 30.300 -0.074 0.000 0.842 11 R HN -0.521 7.692 8.270 -0.069 0.016 0.430 12 P HA -0.081 4.303 4.420 -0.060 0.000 0.234 12 P C -0.092 177.157 177.300 -0.085 0.000 1.167 12 P CA 1.949 65.009 63.100 -0.067 0.000 0.763 12 P CB -0.508 31.172 31.700 -0.034 0.000 0.835 13 I N -4.344 116.146 120.570 -0.134 0.000 2.703 13 I HA -0.117 4.004 4.170 -0.080 0.000 0.259 13 I C 0.916 176.908 176.117 -0.208 0.000 1.151 13 I CA 1.766 62.978 61.300 -0.147 0.000 1.470 13 I CB 0.610 38.520 38.000 -0.149 0.000 1.112 13 I HN -0.903 6.998 8.210 -0.163 0.211 0.437 14 T N -2.731 111.641 114.554 -0.304 0.000 3.001 14 T HA 0.010 4.243 4.350 -0.195 0.000 0.251 14 T C -0.041 174.574 174.700 -0.142 0.000 1.040 14 T CA 0.198 62.137 62.100 -0.268 0.000 0.985 14 T CB 1.459 70.051 68.868 -0.460 0.000 1.011 14 T HN -0.234 7.802 8.240 -0.339 0.000 0.509 15 K N -0.711 119.616 120.400 -0.121 0.000 3.117 15 K HA -0.391 3.892 4.320 -0.062 0.000 0.269 15 K C -1.598 174.976 176.600 -0.044 0.000 1.098 15 K CA 1.283 57.530 56.287 -0.067 0.000 0.785 15 K CB -1.585 30.887 32.500 -0.047 0.000 1.242 15 K HN 0.079 8.240 8.250 -0.148 0.000 0.491 16 K N -3.148 117.228 120.400 -0.040 0.000 2.469 16 K HA 0.258 4.583 4.320 0.008 0.000 0.268 16 K C -1.456 175.173 176.600 0.048 0.000 1.027 16 K CA -1.690 54.610 56.287 0.022 0.000 0.893 16 K CB 3.700 36.249 32.500 0.082 0.000 1.460 16 K HN -0.758 7.444 8.250 -0.079 0.000 0.449 17 K N -2.245 118.177 120.400 0.037 0.000 2.443 17 K HA 0.186 4.460 4.320 -0.076 0.000 0.200 17 K C -0.744 175.784 176.600 -0.121 0.000 1.278 17 K CA 0.385 56.639 56.287 -0.055 0.000 0.925 17 K CB 2.037 34.483 32.500 -0.092 0.000 1.225 17 K HN 0.522 8.793 8.250 0.035 0.000 0.514 18 E N -0.099 120.066 120.200 -0.058 0.000 2.352 18 E HA 0.497 4.858 4.350 -0.284 -0.181 0.280 18 E C -1.836 174.765 176.600 0.002 0.000 0.930 18 E CA -0.890 55.440 56.400 -0.117 0.000 0.765 18 E CB 2.325 31.964 29.700 -0.100 0.000 1.219 18 E HN -0.514 7.847 8.360 0.003 0.000 0.434 19 E N 1.939 122.152 120.200 0.021 0.000 2.423 19 E HA 0.446 4.835 4.350 0.065 0.000 0.280 19 E C -1.893 174.802 176.600 0.159 0.000 1.030 19 E CA -1.322 55.150 56.400 0.120 0.000 0.812 19 E CB 4.767 34.619 29.700 0.254 0.000 1.313 19 E HN 0.173 8.484 8.360 -0.081 0.000 0.456 20 T N -2.121 112.495 114.554 0.104 0.000 2.943 20 T HA 0.880 5.535 4.350 0.183 -0.196 0.284 20 T C -0.727 174.037 174.700 0.105 0.000 1.015 20 T CA -1.713 60.462 62.100 0.125 0.000 1.042 20 T CB 1.596 70.484 68.868 0.034 0.000 1.055 20 T HN 0.190 8.446 8.240 0.027 0.000 0.500 21 F N 0.071 120.029 119.950 0.013 0.000 2.643 21 F HA 0.340 4.874 4.527 0.012 0.000 0.314 21 F C -2.302 173.502 175.800 0.005 0.000 1.096 21 F CA -1.455 56.552 58.000 0.012 0.000 0.953 21 F CB 5.246 44.256 39.000 0.017 0.000 1.345 21 F HN 0.495 8.858 8.300 0.263 0.095 0.468 22 N N 0.185 118.989 118.700 0.173 0.000 2.324 22 N HA 0.204 5.003 4.740 0.099 0.000 0.285 22 N C 0.069 175.638 175.510 0.098 0.000 1.076 22 N CA -0.207 52.901 53.050 0.097 0.000 0.864 22 N CB 2.358 40.865 38.487 0.032 0.000 1.632 22 N HN 0.226 8.717 8.380 0.185 0.000 0.478 23 G N -0.520 108.324 108.800 0.073 0.000 2.238 23 G HA2 -0.269 3.715 3.960 0.040 0.000 0.217 23 G HA3 -0.269 3.725 3.960 0.058 0.000 0.217 23 G C -0.801 174.132 174.900 0.055 0.000 0.996 23 G CA -0.245 44.889 45.100 0.057 0.000 0.632 23 G HN 0.220 8.549 8.290 0.065 0.000 0.503 24 I N 0.833 121.445 120.570 0.070 0.000 2.331 24 I HA 0.049 4.489 4.170 0.032 -0.251 0.292 24 I C -0.700 175.439 176.117 0.036 0.000 0.998 24 I CA -0.336 60.990 61.300 0.043 0.000 1.267 24 I CB 0.898 38.913 38.000 0.025 0.000 1.386 24 I HN -0.271 7.922 8.210 0.101 0.077 0.476 25 S N 4.279 119.995 115.700 0.027 0.000 2.787 25 S HA 0.086 4.573 4.470 0.027 0.000 0.255 25 S C -1.122 173.492 174.600 0.023 0.000 1.051 25 S CA -0.486 57.730 58.200 0.025 0.000 1.124 25 S CB 0.521 63.736 63.200 0.024 0.000 1.104 25 S HN 0.428 9.149 8.310 0.023 -0.397 0.623 26 K N -1.483 118.931 120.400 0.022 0.000 2.512 26 K HA 0.363 4.815 4.320 0.029 -0.114 0.263 26 K C -0.129 176.490 176.600 0.032 0.000 0.966 26 K CA -2.072 54.231 56.287 0.027 0.000 0.851 26 K CB 2.504 35.019 32.500 0.026 0.000 1.395 26 K HN -0.720 7.575 8.250 0.019 -0.033 0.440 27 I N 2.837 123.436 120.570 0.049 0.000 2.252 27 I HA -0.350 3.857 4.170 0.062 0.000 0.245 27 I C 1.496 177.662 176.117 0.081 0.000 1.102 27 I CA 2.117 63.461 61.300 0.074 0.000 1.385 27 I CB -0.865 37.196 38.000 0.102 0.000 1.064 27 I HN 0.460 8.700 8.210 0.050 0.000 0.414 28 S N 0.484 116.225 115.700 0.069 0.000 2.359 28 S HA -0.462 4.034 4.470 0.044 0.000 0.223 28 S C 1.690 176.294 174.600 0.006 0.000 1.039 28 S CA 4.493 62.715 58.200 0.037 0.000 1.042 28 S CB -0.421 62.792 63.200 0.022 0.000 0.915 28 S HN -0.352 7.998 8.310 0.066 0.000 0.439 29 E N 0.209 120.413 120.200 0.007 0.000 2.204 29 E HA -0.246 4.377 4.350 -0.013 -0.281 0.194 29 E C 1.993 178.585 176.600 -0.014 0.000 0.989 29 E CA 2.261 58.658 56.400 -0.005 0.000 0.824 29 E CB -0.582 29.119 29.700 0.001 0.000 0.756 29 E HN 0.041 8.411 8.360 0.016 0.000 0.477 30 L N 1.271 122.490 121.223 -0.007 0.000 2.005 30 L HA -0.263 4.029 4.340 -0.081 0.000 0.207 30 L C 1.788 178.643 176.870 -0.026 0.000 1.072 30 L CA 2.822 57.639 54.840 -0.039 0.000 0.744 30 L CB -0.464 41.582 42.059 -0.023 0.000 0.895 30 L HN -0.489 7.620 8.230 0.011 0.127 0.433 31 L N -1.997 119.254 121.223 0.047 0.000 1.989 31 L HA -0.439 3.997 4.340 0.160 0.000 0.211 31 L C 2.249 179.153 176.870 0.057 0.000 1.071 31 L CA 3.589 58.494 54.840 0.108 0.000 0.749 31 L CB -1.237 40.918 42.059 0.161 0.000 0.890 31 L HN 0.512 8.779 8.230 0.062 0.000 0.431 32 E N -1.718 118.480 120.200 -0.004 0.000 2.209 32 E HA -0.446 3.896 4.350 -0.013 0.000 0.196 32 E C 2.432 179.013 176.600 -0.032 0.000 0.993 32 E CA 3.044 59.431 56.400 -0.022 0.000 0.819 32 E CB -0.513 29.163 29.700 -0.041 0.000 0.745 32 E HN -0.421 7.931 8.360 -0.015 0.000 0.477 33 R N -0.179 120.285 120.500 -0.060 0.000 2.092 33 R HA -0.195 4.100 4.340 -0.075 0.000 0.231 33 R C 2.274 178.438 176.300 -0.227 0.000 1.119 33 R CA 2.320 58.356 56.100 -0.107 0.000 0.970 33 R CB -0.496 29.741 30.300 -0.105 0.000 0.864 33 R HN -0.555 7.551 8.270 -0.050 0.134 0.440 34 L N -0.818 120.253 121.223 -0.252 0.000 2.017 34 L HA -0.382 3.268 4.340 -1.149 0.000 0.208 34 L C 1.756 178.485 176.870 -0.235 0.000 1.073 34 L CA 3.536 58.069 54.840 -0.511 0.000 0.745 34 L CB -0.802 41.173 42.059 -0.141 0.000 0.894 34 L HN -0.180 7.871 8.230 -0.134 0.099 0.432 35 K N -0.653 119.829 120.400 0.137 0.000 2.097 35 K HA -0.284 4.365 4.320 0.549 0.000 0.206 35 K C 1.236 177.885 176.600 0.082 0.000 1.049 35 K CA 2.922 59.359 56.287 0.249 0.000 0.933 35 K CB -0.269 32.319 32.500 0.147 0.000 0.717 35 K HN -0.620 7.707 8.250 0.128 0.000 0.442 36 V N -2.082 117.819 119.914 -0.020 0.000 2.273 36 V HA -0.454 3.662 4.120 -0.007 0.000 0.242 36 V C 2.303 178.360 176.094 -0.061 0.000 1.035 36 V CA 3.589 65.869 62.300 -0.034 0.000 1.013 36 V CB 0.215 32.013 31.823 -0.042 0.000 0.652 36 V HN -0.651 7.413 8.190 -0.045 0.099 0.452 37 E N -0.273 119.827 120.200 -0.168 0.000 2.038 37 E HA -0.326 3.974 4.350 -0.083 0.000 0.195 37 E C 2.021 178.563 176.600 -0.096 0.000 1.000 37 E CA 2.948 59.236 56.400 -0.187 0.000 0.803 37 E CB 0.086 29.592 29.700 -0.324 0.000 0.750 37 E HN -0.059 8.062 8.360 -0.218 0.108 0.448 38 Y N -3.817 116.462 120.300 -0.034 0.000 2.516 38 Y HA -0.093 4.417 4.550 -0.066 0.000 0.291 38 Y C 0.716 176.638 175.900 0.037 0.000 1.131 38 Y CA -0.338 57.733 58.100 -0.048 0.000 1.281 38 Y CB 0.300 38.651 38.460 -0.181 0.000 1.013 38 Y HN -0.078 7.777 8.280 -0.528 0.108 0.554 39 G N -2.245 106.652 108.800 0.162 0.000 2.681 39 G HA2 -0.332 3.725 3.960 0.063 0.000 0.220 39 G HA3 -0.332 3.683 3.960 0.092 0.000 0.220 39 G C 0.488 175.463 174.900 0.125 0.000 1.353 39 G CA -0.160 45.005 45.100 0.109 0.000 0.872 39 G HN -0.860 7.255 8.290 0.097 0.234 0.557 40 S N 1.622 117.355 115.700 0.056 0.000 2.406 40 S HA -0.274 4.181 4.470 -0.023 0.000 0.228 40 S C 1.548 176.158 174.600 0.016 0.000 1.020 40 S CA 2.836 61.038 58.200 0.004 0.000 0.965 40 S CB -0.063 63.121 63.200 -0.028 0.000 0.798 40 S HN 0.287 8.621 8.310 0.040 0.000 0.488 41 E N 1.930 122.165 120.200 0.059 0.000 2.147 41 E HA -0.322 4.043 4.350 0.024 0.000 0.199 41 E C 1.674 178.334 176.600 0.099 0.000 1.005 41 E CA 2.830 59.266 56.400 0.061 0.000 0.810 41 E CB -0.417 29.323 29.700 0.066 0.000 0.736 41 E HN 0.334 8.711 8.360 0.065 0.022 0.460 42 F N -1.417 118.538 119.950 0.010 0.000 2.149 42 F HA -0.097 4.417 4.527 -0.022 0.000 0.294 42 F C 1.196 177.009 175.800 0.021 0.000 1.095 42 F CA 2.795 60.806 58.000 0.018 0.000 1.276 42 F CB 0.334 39.402 39.000 0.113 0.000 1.023 42 F HN -0.839 7.617 8.300 0.293 0.020 0.480 43 T N 2.220 116.605 114.554 -0.282 0.000 2.720 43 T HA -0.537 3.415 4.350 -0.664 0.000 0.268 43 T C 2.225 176.675 174.700 -0.417 0.000 1.037 43 T CA 4.828 66.629 62.100 -0.499 0.000 1.144 43 T CB -0.193 68.401 68.868 -0.456 0.000 0.864 43 T HN -0.672 7.572 8.240 0.008 0.000 0.444 44 K N 0.089 120.348 120.400 -0.235 0.000 2.031 44 K HA -0.256 3.999 4.320 -0.108 0.000 0.205 44 K C 1.414 177.993 176.600 -0.035 0.000 1.049 44 K CA 2.887 59.108 56.287 -0.111 0.000 0.939 44 K CB -0.123 32.336 32.500 -0.068 0.000 0.717 44 K HN 0.151 8.288 8.250 -0.175 0.009 0.438 45 Q N -3.906 115.866 119.800 -0.047 0.000 2.291 45 Q HA -0.218 4.125 4.340 0.004 0.000 0.206 45 Q C 1.350 177.337 176.000 -0.022 0.000 0.976 45 Q CA 1.864 57.659 55.803 -0.013 0.000 0.875 45 Q CB 0.154 28.903 28.738 0.018 0.000 0.927 45 Q HN -0.346 7.785 8.270 -0.056 0.106 0.450 46 M N -4.661 114.887 119.600 -0.087 0.000 2.545 46 M HA 0.038 4.504 4.480 -0.023 0.000 0.264 46 M C 0.124 176.476 176.300 0.086 0.000 1.155 46 M CA -0.552 54.713 55.300 -0.058 0.000 1.162 46 M CB 1.851 34.285 32.600 -0.277 0.000 1.330 46 M HN -0.675 7.361 8.290 -0.161 0.157 0.479 47 Y N -0.409 119.817 120.300 -0.124 0.000 2.637 47 Y HA -0.207 4.309 4.550 -0.057 0.000 0.350 47 Y C -0.539 175.336 175.900 -0.042 0.000 1.069 47 Y CA 0.535 58.594 58.100 -0.069 0.000 1.397 47 Y CB -1.041 37.382 38.460 -0.062 0.000 1.163 47 Y HN -0.325 7.886 8.280 0.204 0.192 0.527 48 D N 5.031 125.437 120.400 0.010 0.000 2.458 48 D HA 0.096 4.754 4.640 0.030 0.000 0.258 48 D C -0.040 176.246 176.300 -0.024 0.000 1.134 48 D CA -1.009 52.994 54.000 0.004 0.000 0.915 48 D CB 0.584 41.382 40.800 -0.003 0.000 1.028 48 D HN 0.059 8.386 8.370 -0.072 0.000 0.508 49 G N 5.390 114.188 108.800 -0.003 0.000 2.780 49 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.237 49 G HA3 -0.294 3.648 3.960 -0.030 0.000 0.237 49 G C -0.491 174.402 174.900 -0.011 0.000 1.965 49 G CA 0.522 45.614 45.100 -0.013 0.000 1.577 49 G HN 0.292 8.598 8.290 0.027 0.000 0.543 50 N N 1.804 120.469 118.700 -0.058 0.000 3.013 50 N HA 0.128 4.873 4.740 0.008 0.000 0.250 50 N C -0.974 174.434 175.510 -0.170 0.000 0.997 50 N CA -0.029 52.990 53.050 -0.051 0.000 1.052 50 N CB 2.249 40.715 38.487 -0.035 0.000 1.663 50 N HN 0.347 8.671 8.380 -0.093 0.000 0.641 51 N N -0.556 117.993 118.700 -0.253 0.000 2.432 51 N HA 0.237 4.605 4.740 -0.620 0.000 0.292 51 N C -1.301 173.888 175.510 -0.535 0.000 1.193 51 N CA -0.661 52.137 53.050 -0.420 0.000 0.878 51 N CB 2.686 41.069 38.487 -0.174 0.000 1.252 51 N HN -0.057 8.219 8.380 -0.173 0.000 0.520 52 L N -0.249 120.604 121.223 -0.616 0.000 2.598 52 L HA 0.192 4.379 4.340 -0.256 0.000 0.205 52 L C 0.891 177.708 176.870 -0.089 0.000 1.054 52 L CA 1.752 56.379 54.840 -0.354 0.000 0.934 52 L CB 1.179 42.998 42.059 -0.400 0.000 1.704 52 L HN 0.372 8.242 8.230 -0.601 0.000 0.491 53 F N 2.063 121.948 119.950 -0.109 0.000 2.250 53 F HA -0.407 4.145 4.527 0.041 0.000 0.301 53 F C -0.302 175.490 175.800 -0.013 0.000 1.077 53 F CA 2.858 60.862 58.000 0.006 0.000 1.348 53 F CB -0.184 38.857 39.000 0.068 0.000 1.040 53 F HN -0.159 8.207 8.300 0.110 0.000 0.509 54 K N -4.360 116.015 120.400 -0.041 0.000 2.360 54 K HA -0.208 4.017 4.320 -0.158 0.000 0.201 54 K C 0.232 176.723 176.600 -0.182 0.000 1.046 54 K CA 1.483 57.700 56.287 -0.116 0.000 0.945 54 K CB -0.991 31.497 32.500 -0.020 0.000 0.750 54 K HN -0.223 8.031 8.250 0.056 0.029 0.464 55 N N -3.344 115.255 118.700 -0.168 0.000 2.193 55 N HA 0.054 4.718 4.740 -0.127 0.000 0.210 55 N C -0.870 174.566 175.510 -0.124 0.000 1.215 55 N CA -0.123 52.850 53.050 -0.130 0.000 0.901 55 N CB 2.116 40.550 38.487 -0.088 0.000 1.060 55 N HN -0.084 8.011 8.380 -0.151 0.194 0.508 56 V N 1.987 121.814 119.914 -0.146 0.000 2.814 56 V HA -0.335 3.786 4.120 0.003 0.000 0.307 56 V C -0.881 175.163 176.094 -0.083 0.000 1.089 56 V CA 1.841 64.099 62.300 -0.071 0.000 1.212 56 V CB 0.619 32.429 31.823 -0.023 0.000 0.912 56 V HN -0.181 7.779 8.190 -0.181 0.121 0.497 57 I N 8.060 128.639 120.570 0.016 0.000 2.382 57 I HA 0.302 4.448 4.170 -0.039 0.000 0.285 57 I C -2.523 173.650 176.117 0.092 0.000 1.007 57 I CA -1.045 60.265 61.300 0.017 0.000 1.142 57 I CB 1.222 39.226 38.000 0.007 0.000 1.289 57 I HN -0.257 8.000 8.210 0.078 0.000 0.453 58 I N 6.431 127.038 120.570 0.060 0.000 2.465 58 I HA 0.839 5.318 4.170 0.165 -0.210 0.291 58 I C -2.124 174.033 176.117 0.068 0.000 1.014 58 I CA -3.061 58.302 61.300 0.105 0.000 1.093 58 I CB 1.729 39.796 38.000 0.112 0.000 1.267 58 I HN 0.132 8.347 8.210 0.008 0.000 0.431 59 L N 5.125 126.400 121.223 0.087 0.000 2.272 59 L HA 0.346 4.847 4.340 0.023 -0.146 0.289 59 L C -0.615 176.287 176.870 0.052 0.000 1.032 59 L CA -1.044 53.826 54.840 0.049 0.000 0.810 59 L CB 1.145 43.226 42.059 0.037 0.000 1.205 59 L HN -0.192 8.120 8.230 0.138 0.000 0.422 60 V N 4.604 124.539 119.914 0.035 0.000 2.364 60 V HA -0.067 4.183 4.120 0.039 -0.107 0.272 60 V C 0.488 176.598 176.094 0.025 0.000 1.036 60 V CA -0.334 61.986 62.300 0.033 0.000 0.880 60 V CB 0.222 32.063 31.823 0.030 0.000 0.991 60 V HN 0.567 8.771 8.190 0.025 0.000 0.460 61 N N 8.887 127.603 118.700 0.028 0.000 2.708 61 N HA -0.343 4.412 4.740 0.025 0.000 0.249 61 N C -0.411 175.110 175.510 0.019 0.000 1.097 61 N CA 0.452 53.516 53.050 0.023 0.000 0.710 61 N CB -0.544 37.955 38.487 0.019 0.000 1.032 61 N HN 1.012 9.411 8.380 0.032 0.000 0.551 62 G N -5.611 103.202 108.800 0.022 0.000 2.470 62 G HA2 -0.485 3.482 3.960 0.013 0.000 0.286 62 G HA3 -0.485 3.481 3.960 0.010 0.000 0.286 62 G C -2.041 172.858 174.900 -0.002 0.000 1.115 62 G CA 0.434 45.540 45.100 0.011 0.000 1.122 62 G HN 0.305 8.583 8.290 0.030 0.030 0.522 63 N N -2.616 116.082 118.700 -0.004 0.000 3.134 63 N HA -0.035 4.691 4.740 -0.023 0.000 0.235 63 N C -2.347 173.156 175.510 -0.012 0.000 1.092 63 N CA -0.998 52.044 53.050 -0.012 0.000 1.038 63 N CB 1.792 40.275 38.487 -0.006 0.000 1.684 63 N HN -0.206 8.177 8.380 0.004 0.000 0.551 64 N N 3.260 121.945 118.700 -0.025 0.000 2.492 64 N HA 0.030 4.756 4.740 -0.024 0.000 0.262 64 N C 1.658 177.159 175.510 -0.015 0.000 1.202 64 N CA -0.038 52.995 53.050 -0.027 0.000 0.926 64 N CB 0.135 38.596 38.487 -0.043 0.000 1.078 64 N HN 0.300 8.661 8.380 -0.033 0.000 0.454 65 I N -2.612 117.952 120.570 -0.010 0.000 2.500 65 I HA -0.144 4.029 4.170 0.005 0.000 0.252 65 I C 1.094 177.205 176.117 -0.009 0.000 1.142 65 I CA 2.767 64.066 61.300 -0.001 0.000 1.451 65 I CB -0.583 37.425 38.000 0.012 0.000 1.093 65 I HN -0.500 7.703 8.210 -0.011 0.000 0.430 66 T N -2.172 112.367 114.554 -0.025 0.000 2.822 66 T HA -0.322 4.012 4.350 -0.027 0.000 0.270 66 T C 0.716 175.404 174.700 -0.020 0.000 1.064 66 T CA 2.551 64.634 62.100 -0.029 0.000 1.131 66 T CB -0.660 68.181 68.868 -0.044 0.000 0.858 66 T HN 0.027 8.227 8.240 -0.033 0.020 0.483 67 S N -0.260 115.429 115.700 -0.019 0.000 2.677 67 S HA 0.013 4.474 4.470 -0.015 0.000 0.246 67 S C -1.012 173.583 174.600 -0.008 0.000 1.005 67 S CA -0.112 58.079 58.200 -0.015 0.000 1.062 67 S CB 0.274 63.462 63.200 -0.019 0.000 0.778 67 S HN -0.526 7.734 8.310 -0.020 0.038 0.461 68 M N -0.458 119.140 119.600 -0.003 0.000 1.471 68 M HA 0.133 4.614 4.480 0.002 0.000 0.172 68 M C -1.718 174.587 176.300 0.008 0.000 1.582 68 M CA 1.462 56.763 55.300 0.003 0.000 0.664 68 M CB 2.064 34.667 32.600 0.005 0.000 1.671 68 M HN -0.344 7.836 8.290 -0.004 0.108 0.640 69 K N -1.343 119.065 120.400 0.014 0.000 2.395 69 K HA 0.382 4.715 4.320 0.021 0.000 0.247 69 K C -0.982 175.637 176.600 0.031 0.000 0.973 69 K CA -0.971 55.330 56.287 0.023 0.000 0.828 69 K CB 2.849 35.366 32.500 0.028 0.000 1.272 69 K HN -0.445 7.812 8.250 0.013 0.000 0.439 70 G N 0.221 109.048 108.800 0.046 0.000 2.618 70 G HA2 -0.014 3.972 3.960 0.043 0.000 0.222 70 G HA3 -0.014 3.992 3.960 0.076 0.000 0.222 70 G C 0.377 175.348 174.900 0.119 0.000 1.520 70 G CA 0.959 46.100 45.100 0.068 0.000 0.930 70 G HN -0.156 8.160 8.290 0.044 0.000 0.547 71 L N -1.623 119.682 121.223 0.137 0.000 2.513 71 L HA 0.275 4.738 4.340 0.205 0.000 0.222 71 L C 0.303 177.224 176.870 0.087 0.000 1.096 71 L CA 1.822 56.752 54.840 0.150 0.000 0.857 71 L CB 0.283 42.422 42.059 0.134 0.000 1.026 71 L HN -0.153 8.146 8.230 0.115 0.000 0.469 72 D N -3.416 117.023 120.400 0.065 0.000 2.319 72 D HA 0.057 4.722 4.640 0.041 0.000 0.230 72 D C -0.231 176.094 176.300 0.042 0.000 1.094 72 D CA 0.261 54.288 54.000 0.045 0.000 0.856 72 D CB -0.600 40.221 40.800 0.035 0.000 0.915 72 D HN -0.296 8.078 8.370 0.067 0.036 0.517 73 T N 2.784 117.368 114.554 0.051 0.000 2.928 73 T HA -0.121 4.250 4.350 0.034 0.000 0.305 73 T C -0.856 173.867 174.700 0.038 0.000 1.035 73 T CA 1.703 63.828 62.100 0.042 0.000 1.145 73 T CB 0.920 69.817 68.868 0.048 0.000 0.963 73 T HN -0.569 7.611 8.240 0.065 0.099 0.545 74 E N 4.009 124.226 120.200 0.029 0.000 2.281 74 E HA 0.410 4.777 4.350 0.028 0.000 0.262 74 E C -0.662 175.953 176.600 0.025 0.000 0.933 74 E CA -2.402 54.014 56.400 0.026 0.000 0.809 74 E CB 3.348 33.061 29.700 0.022 0.000 1.242 74 E HN -0.069 8.307 8.360 0.027 0.000 0.418 75 I N 1.365 121.950 120.570 0.024 0.000 2.607 75 I HA 0.129 4.313 4.170 0.023 0.000 0.305 75 I C -0.250 175.879 176.117 0.020 0.000 0.995 75 I CA -0.969 60.345 61.300 0.023 0.000 1.148 75 I CB 1.018 39.032 38.000 0.024 0.000 1.323 75 I HN -0.181 8.044 8.210 0.024 0.000 0.461 76 K N 1.785 122.196 120.400 0.019 0.000 2.127 76 K HA 0.013 4.342 4.320 0.016 0.000 0.240 76 K C 0.519 177.130 176.600 0.018 0.000 1.024 76 K CA -0.604 55.693 56.287 0.017 0.000 0.918 76 K CB 0.724 33.232 32.500 0.015 0.000 1.108 76 K HN -0.060 8.202 8.250 0.020 0.000 0.485 77 D N -0.855 119.554 120.400 0.016 0.000 2.228 77 D HA -0.296 4.354 4.640 0.017 0.000 0.203 77 D C 0.594 176.904 176.300 0.017 0.000 0.988 77 D CA 2.700 56.709 54.000 0.016 0.000 0.864 77 D CB 0.036 40.844 40.800 0.013 0.000 0.928 77 D HN 0.450 8.829 8.370 0.014 0.000 0.469 78 D N -3.903 116.507 120.400 0.017 0.000 2.123 78 D HA -0.152 4.499 4.640 0.017 0.000 0.196 78 D C -0.041 176.272 176.300 0.022 0.000 0.992 78 D CA 1.512 55.523 54.000 0.018 0.000 0.833 78 D CB 0.285 41.096 40.800 0.018 0.000 0.954 78 D HN -0.172 8.174 8.370 0.016 0.033 0.455 79 D N -2.868 117.546 120.400 0.024 0.000 3.729 79 D HA -0.326 4.330 4.640 0.027 0.000 0.242 79 D C -2.245 174.071 176.300 0.028 0.000 1.091 79 D CA 1.259 55.276 54.000 0.028 0.000 1.096 79 D CB -2.237 38.583 40.800 0.033 0.000 0.901 79 D HN -0.219 8.071 8.370 0.022 0.093 0.416 80 K N -0.249 120.166 120.400 0.025 0.000 2.581 80 K HA 0.831 5.391 4.320 0.020 -0.228 0.249 80 K C -2.379 174.237 176.600 0.027 0.000 0.966 80 K CA -1.028 55.273 56.287 0.024 0.000 0.811 80 K CB 3.480 35.996 32.500 0.028 0.000 1.223 80 K HN -0.297 7.968 8.250 0.025 0.000 0.438 81 I N 6.590 127.170 120.570 0.016 0.000 2.569 81 I HA 0.743 5.130 4.170 0.047 -0.189 0.296 81 I C -1.864 174.278 176.117 0.042 0.000 1.028 81 I CA -1.521 59.796 61.300 0.028 0.000 1.082 81 I CB 4.277 42.281 38.000 0.007 0.000 1.264 81 I HN 0.884 9.093 8.210 -0.001 0.000 0.429 82 D N 5.084 125.551 120.400 0.112 0.000 2.505 82 D HA 0.435 5.299 4.640 0.155 -0.131 0.249 82 D C -1.615 174.837 176.300 0.253 0.000 1.082 82 D CA -0.462 53.661 54.000 0.205 0.000 0.839 82 D CB 3.239 44.227 40.800 0.313 0.000 1.317 82 D HN 0.050 8.487 8.370 0.112 0.000 0.497 83 L N 3.333 124.704 121.223 0.247 0.000 2.298 83 L HA 0.342 4.850 4.340 0.280 0.000 0.284 83 L C -2.428 174.562 176.870 0.201 0.000 1.013 83 L CA -0.353 54.647 54.840 0.266 0.000 0.824 83 L CB 2.527 44.764 42.059 0.295 0.000 1.221 83 L HN 0.171 8.523 8.230 0.204 0.000 0.418 84 F N 5.318 125.369 119.950 0.167 0.000 2.522 84 F HA 0.544 5.186 4.527 0.192 0.000 0.324 84 F C -2.350 173.513 175.800 0.106 0.000 1.077 84 F CA -2.955 55.116 58.000 0.117 0.000 0.944 84 F CB 3.233 42.223 39.000 -0.017 0.000 1.175 84 F HN 0.061 8.600 8.300 0.399 0.000 0.468 85 P HA 0.259 4.770 4.420 0.151 0.000 0.271 85 P C -1.911 175.469 177.300 0.135 0.000 1.233 85 P CA -1.832 61.372 63.100 0.173 0.000 0.764 85 P CB -0.604 31.182 31.700 0.143 0.000 0.825 86 P HA -0.044 4.394 4.420 0.030 0.000 0.272 86 P C 1.311 178.622 177.300 0.019 0.000 1.230 86 P CA -1.281 61.839 63.100 0.033 0.000 0.788 86 P CB 0.844 32.544 31.700 -0.001 0.000 0.949 87 V N -2.184 117.729 119.914 -0.001 0.000 2.453 87 V HA -0.418 3.705 4.120 0.005 0.000 0.252 87 V C 0.680 176.769 176.094 -0.009 0.000 1.068 87 V CA 2.831 65.127 62.300 -0.005 0.000 1.070 87 V CB -0.946 30.866 31.823 -0.017 0.000 0.664 87 V HN 0.520 8.703 8.190 -0.012 0.000 0.461 88 A N -2.486 120.321 122.820 -0.021 0.000 2.016 88 A HA -0.121 4.183 4.320 -0.027 0.000 0.217 88 A C 0.316 177.888 177.584 -0.019 0.000 1.162 88 A CA 0.280 52.299 52.037 -0.030 0.000 0.662 88 A CB 0.097 19.062 19.000 -0.057 0.000 0.812 88 A HN -0.082 8.023 8.150 -0.027 0.028 0.450 89 G N -1.907 106.890 108.800 -0.006 0.000 2.338 89 G HA2 0.053 4.015 3.960 0.003 0.000 0.295 89 G HA3 0.053 4.025 3.960 0.020 0.000 0.295 89 G C -0.923 173.991 174.900 0.024 0.000 1.132 89 G CA -0.233 44.873 45.100 0.010 0.000 0.922 89 G HN -0.565 7.572 8.290 -0.003 0.152 0.427 90 G N 0.000 108.812 108.800 0.020 0.000 5.446 90 G HA2 0.000 nan 3.960 nan 0.000 0.244 90 G HA3 0.000 3.980 3.960 0.033 0.000 0.244 90 G CA 0.000 45.115 45.100 0.024 0.000 0.502 90 G HN 0.000 8.299 8.290 0.015 0.000 0.925