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 2gji_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATFQTDADF LLVGDDTSRY EEVMKTFDTV EAVRKSDLDD RVYMVCLKQG DATA SEQUENCE STFVLNGGIE ELRLLTGDST LEIQPMIVPT TE 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 4.495 4.480 0.024 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 A N 2.405 125.251 122.820 0.043 0.000 2.643 2 A HA 0.333 4.686 4.320 0.056 0.000 0.295 2 A C -0.570 177.068 177.584 0.090 0.000 1.065 2 A CA -0.284 51.788 52.037 0.059 0.000 0.986 2 A CB 0.341 19.372 19.000 0.051 0.000 1.212 2 A HN 0.047 8.222 8.150 0.043 0.000 0.516 3 T N -1.343 113.258 114.554 0.077 0.000 2.908 3 T HA -0.190 4.413 4.350 0.115 -0.184 0.325 3 T C -0.646 174.143 174.700 0.148 0.000 1.092 3 T CA 0.194 62.353 62.100 0.098 0.000 1.125 3 T CB 0.110 69.013 68.868 0.059 0.000 1.016 3 T HN -0.677 7.534 8.240 0.055 0.063 0.550 4 F N 4.253 124.199 119.950 -0.006 0.000 2.653 4 F HA 0.171 4.676 4.527 -0.037 0.000 0.327 4 F C -2.614 173.175 175.800 -0.019 0.000 1.195 4 F CA -0.232 57.745 58.000 -0.038 0.000 0.993 4 F CB 3.314 42.259 39.000 -0.091 0.000 1.259 4 F HN -0.380 8.049 8.300 0.215 0.000 0.478 5 Q N 8.332 127.995 119.800 -0.228 0.000 2.365 5 Q HA 0.546 5.158 4.340 0.136 -0.190 0.269 5 Q C -1.745 174.163 176.000 -0.153 0.000 1.061 5 Q CA -1.754 54.017 55.803 -0.053 0.000 0.816 5 Q CB 3.501 32.220 28.738 -0.031 0.000 1.325 5 Q HN 0.129 8.076 8.270 -0.538 0.000 0.446 6 T N 3.321 117.907 114.554 0.054 0.000 3.105 6 T HA 0.188 4.533 4.350 -0.009 0.000 0.321 6 T C -2.144 172.654 174.700 0.163 0.000 1.135 6 T CA -0.258 61.888 62.100 0.076 0.000 1.053 6 T CB 1.903 70.862 68.868 0.151 0.000 1.133 6 T HN 0.538 8.877 8.240 0.166 0.000 0.463 7 D N 8.493 128.963 120.400 0.117 0.000 2.894 7 D HA 0.194 4.928 4.640 0.157 0.000 0.248 7 D C -1.561 174.816 176.300 0.128 0.000 1.291 7 D CA -1.269 52.806 54.000 0.125 0.000 0.840 7 D CB -0.252 40.595 40.800 0.078 0.000 1.044 7 D HN 0.296 8.710 8.370 0.074 0.000 0.484 8 A N -1.575 121.349 122.820 0.174 0.000 2.544 8 A HA 0.092 4.480 4.320 0.114 0.000 0.291 8 A C -2.197 175.498 177.584 0.185 0.000 1.055 8 A CA -0.488 51.635 52.037 0.143 0.000 0.651 8 A CB 2.338 21.398 19.000 0.099 0.000 1.296 8 A HN -1.004 7.196 8.150 0.231 0.088 0.431 9 D N -1.475 118.964 120.400 0.066 0.000 2.406 9 D HA -0.075 4.524 4.640 -0.244 -0.105 0.234 9 D C -0.430 175.887 176.300 0.027 0.000 1.196 9 D CA 0.458 54.410 54.000 -0.081 0.000 0.881 9 D CB -0.008 40.730 40.800 -0.102 0.000 1.205 9 D HN -0.143 8.254 8.370 0.045 0.000 0.453 10 F N -6.658 113.268 119.950 -0.040 0.000 2.711 10 F HA 0.442 5.050 4.527 -0.020 -0.094 0.313 10 F C -2.463 173.300 175.800 -0.061 0.000 1.141 10 F CA -1.581 56.386 58.000 -0.055 0.000 0.941 10 F CB 2.726 41.663 39.000 -0.106 0.000 1.349 10 F HN -0.128 7.649 8.300 -0.871 0.000 0.464 11 L N -1.180 120.158 121.223 0.191 0.000 2.322 11 L HA 0.869 5.431 4.340 0.049 -0.192 0.279 11 L C -1.500 175.456 176.870 0.144 0.000 1.036 11 L CA -1.406 53.497 54.840 0.105 0.000 0.807 11 L CB 2.767 44.859 42.059 0.057 0.000 1.226 11 L HN 0.796 9.050 8.230 0.220 0.108 0.433 12 L N 2.657 123.956 121.223 0.127 0.000 2.365 12 L HA 0.910 5.501 4.340 0.048 -0.222 0.273 12 L C -2.066 174.858 176.870 0.091 0.000 1.000 12 L CA -1.476 53.424 54.840 0.100 0.000 0.819 12 L CB 4.362 46.498 42.059 0.127 0.000 1.284 12 L HN 0.934 9.133 8.230 0.128 0.108 0.418 13 V N 4.449 124.387 119.914 0.041 0.000 2.483 13 V HA 0.812 5.172 4.120 0.072 -0.197 0.297 13 V C -0.991 175.116 176.094 0.022 0.000 1.027 13 V CA -1.936 60.388 62.300 0.039 0.000 0.855 13 V CB 2.034 33.866 31.823 0.015 0.000 0.995 13 V HN 0.013 8.207 8.190 0.006 0.000 0.424 14 G N 5.087 113.906 108.800 0.032 0.000 3.418 14 G HA2 0.437 4.400 3.960 0.005 0.000 0.179 14 G HA3 0.437 4.403 3.960 0.010 0.000 0.179 14 G C -2.082 172.825 174.900 0.013 0.000 1.212 14 G CA 0.345 45.453 45.100 0.014 0.000 0.935 14 G HN -0.182 8.141 8.290 0.055 0.000 0.716 15 D N 0.180 120.585 120.400 0.008 0.000 2.673 15 D HA 0.301 4.946 4.640 0.009 0.000 0.278 15 D C -1.285 175.017 176.300 0.003 0.000 1.393 15 D CA -0.281 53.723 54.000 0.006 0.000 0.805 15 D CB 1.490 42.292 40.800 0.003 0.000 1.110 15 D HN 0.193 8.564 8.370 0.002 0.000 0.476 16 D N -2.287 118.117 120.400 0.006 0.000 2.956 16 D HA -0.296 4.343 4.640 -0.001 0.000 0.240 16 D C -1.239 175.031 176.300 -0.051 0.000 1.141 16 D CA 0.902 54.897 54.000 -0.007 0.000 0.820 16 D CB -0.440 40.374 40.800 0.023 0.000 0.988 16 D HN -0.065 8.316 8.370 0.019 0.000 0.417 17 T N -4.610 109.894 114.554 -0.084 0.000 2.859 17 T HA 0.192 4.536 4.350 -0.010 0.000 0.281 17 T C 0.826 175.537 174.700 0.018 0.000 1.005 17 T CA -1.323 60.762 62.100 -0.025 0.000 1.025 17 T CB 2.038 70.912 68.868 0.008 0.000 0.977 17 T HN -0.567 7.602 8.240 -0.118 0.000 0.458 18 S N 3.313 119.060 115.700 0.077 0.000 2.474 18 S HA -0.285 4.358 4.470 0.288 0.000 0.235 18 S C 1.293 176.032 174.600 0.232 0.000 0.997 18 S CA 2.269 60.589 58.200 0.199 0.000 0.949 18 S CB -0.192 63.075 63.200 0.113 0.000 0.766 18 S HN 0.639 8.977 8.310 0.046 0.000 0.517 19 R N 0.438 121.016 120.500 0.129 0.000 2.323 19 R HA -0.164 4.185 4.340 0.015 0.000 0.198 19 R C 1.138 177.455 176.300 0.029 0.000 0.988 19 R CA 1.387 57.518 56.100 0.052 0.000 1.041 19 R CB -0.874 29.447 30.300 0.035 0.000 0.926 19 R HN 0.011 8.285 8.270 0.098 0.055 0.476 20 Y N -1.046 119.175 120.300 -0.132 0.000 2.256 20 Y HA -0.401 4.072 4.550 -0.128 0.000 0.288 20 Y C 1.182 177.012 175.900 -0.117 0.000 1.155 20 Y CA 1.555 59.547 58.100 -0.180 0.000 1.203 20 Y CB -1.268 36.941 38.460 -0.419 0.000 0.980 20 Y HN -0.207 8.119 8.280 0.398 0.194 0.530 21 E N -1.294 118.293 120.200 -1.021 0.000 2.046 21 E HA -0.414 3.451 4.350 -0.809 0.000 0.190 21 E C 1.989 178.412 176.600 -0.294 0.000 0.982 21 E CA 2.473 58.403 56.400 -0.783 0.000 0.800 21 E CB -0.964 28.299 29.700 -0.728 0.000 0.756 21 E HN -0.728 7.019 8.360 -0.989 0.019 0.449 22 E N 0.705 120.794 120.200 -0.186 0.000 2.072 22 E HA -0.237 4.074 4.350 -0.066 0.000 0.191 22 E C 2.292 178.882 176.600 -0.017 0.000 0.985 22 E CA 2.147 58.503 56.400 -0.073 0.000 0.801 22 E CB -0.661 29.014 29.700 -0.042 0.000 0.750 22 E HN -0.234 7.934 8.360 -0.202 0.071 0.452 23 V N -0.402 119.508 119.914 -0.006 0.000 2.287 23 V HA -0.391 3.774 4.120 0.074 0.000 0.248 23 V C 1.900 178.073 176.094 0.133 0.000 1.053 23 V CA 4.000 66.337 62.300 0.063 0.000 1.027 23 V CB -0.380 31.479 31.823 0.061 0.000 0.646 23 V HN 0.441 8.608 8.190 -0.038 0.000 0.447 24 M N -3.161 116.497 119.600 0.096 0.000 2.200 24 M HA -0.205 4.476 4.480 0.335 0.000 0.265 24 M C 2.367 178.794 176.300 0.211 0.000 1.066 24 M CA 1.208 56.626 55.300 0.197 0.000 1.127 24 M CB -0.328 32.329 32.600 0.095 0.000 1.379 24 M HN -0.628 7.663 8.290 0.001 0.000 0.420 25 K N -0.646 119.804 120.400 0.083 0.000 2.218 25 K HA -0.267 4.095 4.320 0.070 0.000 0.205 25 K C 1.774 178.427 176.600 0.089 0.000 1.046 25 K CA 2.526 58.851 56.287 0.063 0.000 0.933 25 K CB -0.746 31.753 32.500 -0.002 0.000 0.728 25 K HN 0.091 8.174 8.250 0.013 0.175 0.454 26 T N -4.318 110.305 114.554 0.115 0.000 2.897 26 T HA -0.294 4.061 4.350 0.009 0.000 0.271 26 T C 0.363 175.073 174.700 0.016 0.000 1.084 26 T CA 2.724 64.867 62.100 0.071 0.000 1.123 26 T CB 0.066 69.000 68.868 0.110 0.000 0.865 26 T HN -0.675 7.610 8.240 0.127 0.031 0.496 27 F N 2.246 122.190 119.950 -0.010 0.000 2.361 27 F HA 0.151 4.570 4.527 -0.179 0.000 0.364 27 F C -0.156 175.624 175.800 -0.033 0.000 1.120 27 F CA -0.381 57.550 58.000 -0.113 0.000 1.102 27 F CB 1.583 40.398 39.000 -0.307 0.000 1.183 27 F HN -0.153 8.202 8.300 0.371 0.168 0.476 28 D N 5.917 126.314 120.400 -0.006 0.000 2.228 28 D HA -0.295 4.365 4.640 0.034 0.000 0.203 28 D C 0.828 177.193 176.300 0.110 0.000 0.988 28 D CA 2.809 56.827 54.000 0.029 0.000 0.864 28 D CB 0.223 41.004 40.800 -0.031 0.000 0.928 28 D HN 0.551 8.815 8.370 -0.177 0.000 0.469 29 T N -1.347 113.319 114.554 0.187 0.000 2.849 29 T HA -0.282 4.176 4.350 0.180 0.000 0.270 29 T C -0.245 174.621 174.700 0.278 0.000 1.066 29 T CA 2.965 65.217 62.100 0.253 0.000 1.130 29 T CB 0.054 69.142 68.868 0.367 0.000 0.864 29 T HN -0.165 8.151 8.240 0.187 0.035 0.481 30 V N 1.131 121.234 119.914 0.314 0.000 2.572 30 V HA -0.330 3.914 4.120 0.206 0.000 0.291 30 V C -0.932 175.231 176.094 0.115 0.000 1.039 30 V CA 2.227 64.663 62.300 0.226 0.000 1.055 30 V CB -0.274 31.697 31.823 0.247 0.000 0.969 30 V HN -0.060 8.185 8.190 0.351 0.155 0.482 31 E N 8.944 129.183 120.200 0.065 0.000 2.256 31 E HA 0.045 4.422 4.350 0.044 0.000 0.198 31 E C -0.857 175.754 176.600 0.017 0.000 0.908 31 E CA 0.028 56.452 56.400 0.038 0.000 0.915 31 E CB 2.615 32.334 29.700 0.032 0.000 0.890 31 E HN 0.595 8.880 8.360 0.048 0.103 0.484 32 A N -3.437 119.384 122.820 0.001 0.000 2.586 32 A HA 0.303 4.621 4.320 -0.004 0.000 0.290 32 A C -3.038 174.539 177.584 -0.012 0.000 1.086 32 A CA -0.164 51.871 52.037 -0.004 0.000 0.665 32 A CB 2.343 21.345 19.000 0.004 0.000 1.279 32 A HN -0.383 7.762 8.150 -0.009 0.000 0.423 33 V N -1.369 118.558 119.914 0.020 0.000 2.962 33 V HA 0.794 5.087 4.120 0.044 -0.147 0.313 33 V C -0.622 175.568 176.094 0.160 0.000 1.099 33 V CA -1.309 61.042 62.300 0.086 0.000 0.971 33 V CB 3.529 35.417 31.823 0.109 0.000 1.028 33 V HN 0.128 8.332 8.190 0.024 0.000 0.430 34 R N 2.786 123.402 120.500 0.193 0.000 2.604 34 R HA 0.445 4.879 4.340 0.157 0.000 0.281 34 R C -1.475 174.865 176.300 0.067 0.000 1.020 34 R CA -2.526 53.654 56.100 0.133 0.000 0.899 34 R CB 4.432 34.752 30.300 0.034 0.000 1.205 34 R HN 0.360 8.746 8.270 0.193 0.000 0.450 35 K N 3.386 123.734 120.400 -0.086 0.000 2.185 35 K HA 0.229 3.754 4.320 -1.326 0.000 0.271 35 K C -0.298 176.059 176.600 -0.406 0.000 1.013 35 K CA -0.446 55.466 56.287 -0.625 0.000 0.943 35 K CB 0.596 32.760 32.500 -0.560 0.000 0.998 35 K HN 0.307 8.568 8.250 0.019 0.000 0.468 36 S N 1.528 116.938 115.700 -0.483 0.000 2.430 36 S HA 0.032 4.388 4.470 -0.189 0.000 0.289 36 S C -0.152 174.322 174.600 -0.210 0.000 1.143 36 S CA -1.235 56.808 58.200 -0.262 0.000 1.067 36 S CB 1.187 64.258 63.200 -0.214 0.000 0.964 36 S HN -0.062 7.796 8.310 -0.754 0.000 0.485 37 D N 8.384 128.700 120.400 -0.140 0.000 2.144 37 D HA -0.218 4.355 4.640 -0.111 0.000 0.199 37 D C 0.983 177.230 176.300 -0.089 0.000 0.984 37 D CA 2.586 56.524 54.000 -0.104 0.000 0.834 37 D CB 0.149 40.906 40.800 -0.072 0.000 0.955 37 D HN 0.550 8.846 8.370 -0.123 0.000 0.465 38 L N -1.722 119.452 121.223 -0.082 0.000 2.056 38 L HA -0.178 4.130 4.340 -0.053 0.000 0.207 38 L C 0.336 177.164 176.870 -0.070 0.000 1.078 38 L CA 1.875 56.676 54.840 -0.064 0.000 0.749 38 L CB 0.667 42.694 42.059 -0.054 0.000 0.901 38 L HN -0.461 7.705 8.230 -0.086 0.012 0.433 39 D N -1.933 118.411 120.400 -0.093 0.000 2.505 39 D HA 0.235 4.833 4.640 -0.070 0.000 0.250 39 D C -0.470 175.746 176.300 -0.140 0.000 1.164 39 D CA -0.729 53.217 54.000 -0.091 0.000 0.870 39 D CB 1.594 42.352 40.800 -0.070 0.000 1.160 39 D HN -0.334 7.969 8.370 -0.111 0.000 0.549 40 D N 2.131 122.462 120.400 -0.115 0.000 2.264 40 D HA -0.206 4.297 4.640 -0.228 0.000 0.208 40 D C 0.329 176.576 176.300 -0.088 0.000 0.966 40 D CA 2.533 56.451 54.000 -0.137 0.000 0.864 40 D CB 0.345 41.101 40.800 -0.073 0.000 0.933 40 D HN 0.446 8.767 8.370 -0.081 0.000 0.499 41 R N -3.106 117.370 120.500 -0.041 0.000 2.356 41 R HA 0.049 4.571 4.340 0.082 -0.132 0.234 41 R C -1.285 175.044 176.300 0.047 0.000 0.929 41 R CA -0.373 55.744 56.100 0.028 0.000 1.084 41 R CB -0.671 29.637 30.300 0.013 0.000 1.105 41 R HN -0.120 8.076 8.270 -0.052 0.042 0.515 42 V N -0.592 119.296 119.914 -0.043 0.000 2.588 42 V HA 0.608 4.936 4.120 0.064 -0.170 0.304 42 V C -1.915 174.080 176.094 -0.165 0.000 1.042 42 V CA -1.198 61.082 62.300 -0.032 0.000 0.877 42 V CB 3.225 35.010 31.823 -0.065 0.000 0.996 42 V HN -0.582 7.324 8.190 -0.150 0.194 0.425 43 Y N 4.738 125.016 120.300 -0.038 0.000 2.442 43 Y HA 0.429 5.075 4.550 -0.036 -0.118 0.344 43 Y C -0.999 174.883 175.900 -0.030 0.000 0.976 43 Y CA -1.409 56.676 58.100 -0.025 0.000 1.040 43 Y CB 4.736 43.204 38.460 0.013 0.000 1.228 43 Y HN 0.447 8.846 8.280 0.199 0.000 0.451 44 M N 1.777 121.420 119.600 0.071 0.000 2.101 44 M HA 0.650 5.249 4.480 -0.057 -0.153 0.340 44 M C -1.654 174.591 176.300 -0.091 0.000 1.057 44 M CA -0.981 54.300 55.300 -0.033 0.000 0.984 44 M CB 1.076 33.647 32.600 -0.048 0.000 1.560 44 M HN 0.936 9.261 8.290 0.058 0.000 0.435 45 V N 5.063 124.788 119.914 -0.315 0.000 2.407 45 V HA 0.251 4.373 4.120 -0.210 -0.127 0.278 45 V C -1.059 174.770 176.094 -0.442 0.000 1.037 45 V CA -1.313 60.723 62.300 -0.440 0.000 0.900 45 V CB 0.332 31.667 31.823 -0.814 0.000 0.983 45 V HN 0.919 8.855 8.190 -0.424 0.000 0.459 46 C N 8.411 127.582 119.300 -0.215 0.000 2.239 46 C HA 0.210 4.582 4.460 -0.147 0.000 0.325 46 C C -1.175 173.775 174.990 -0.067 0.000 1.231 46 C CA -0.439 58.503 59.018 -0.127 0.000 1.652 46 C CB 0.319 28.024 27.740 -0.058 0.000 2.284 46 C HN 0.761 8.903 8.230 -0.146 0.000 0.499 47 L N 4.896 126.101 121.223 -0.031 0.000 2.466 47 L HA 0.238 4.789 4.340 0.108 -0.146 0.257 47 L C 0.021 176.934 176.870 0.070 0.000 1.189 47 L CA -0.052 54.835 54.840 0.079 0.000 0.813 47 L CB 0.683 42.844 42.059 0.170 0.000 1.118 47 L HN 0.399 8.595 8.230 -0.057 0.000 0.471 48 K N -0.292 120.163 120.400 0.091 0.000 2.276 48 K HA -0.013 4.526 4.320 0.050 -0.190 0.283 48 K C 0.047 176.686 176.600 0.065 0.000 1.044 48 K CA -0.579 55.748 56.287 0.067 0.000 0.944 48 K CB 0.882 33.421 32.500 0.065 0.000 1.012 48 K HN 0.240 8.564 8.250 0.124 0.000 0.472 49 Q N 4.700 124.529 119.800 0.048 0.000 2.292 49 Q HA -0.294 4.075 4.340 0.049 0.000 0.290 49 Q C 0.988 177.015 176.000 0.045 0.000 1.161 49 Q CA 1.992 57.822 55.803 0.044 0.000 0.974 49 Q CB -1.090 27.667 28.738 0.032 0.000 1.136 49 Q HN 0.547 8.841 8.270 0.040 0.000 0.398 50 G N 3.592 112.424 108.800 0.052 0.000 2.284 50 G HA2 -0.282 3.703 3.960 0.043 0.000 0.201 50 G HA3 -0.282 3.702 3.960 0.040 0.000 0.201 50 G C -0.565 174.371 174.900 0.059 0.000 0.998 50 G CA -0.466 44.662 45.100 0.048 0.000 0.651 50 G HN 0.302 8.627 8.290 0.059 0.000 0.489 51 S N 2.850 118.597 115.700 0.078 0.000 2.693 51 S HA 0.268 4.786 4.470 0.080 0.000 0.276 51 S C -1.015 173.664 174.600 0.132 0.000 1.192 51 S CA 0.512 58.772 58.200 0.100 0.000 0.994 51 S CB 1.495 64.765 63.200 0.117 0.000 1.012 51 S HN 0.187 8.371 8.310 0.080 0.174 0.550 52 T N 1.978 116.623 114.554 0.152 0.000 3.050 52 T HA 0.254 4.727 4.350 0.203 0.000 0.310 52 T C -1.427 173.425 174.700 0.255 0.000 0.978 52 T CA -0.478 61.733 62.100 0.185 0.000 1.013 52 T CB 1.541 70.484 68.868 0.124 0.000 1.000 52 T HN 0.291 8.611 8.240 0.135 0.000 0.447 53 F N 10.385 130.443 119.950 0.179 0.000 2.494 53 F HA -0.025 4.683 4.527 0.302 0.000 0.351 53 F C -2.147 173.693 175.800 0.067 0.000 1.205 53 F CA -0.550 57.536 58.000 0.144 0.000 1.125 53 F CB 0.093 39.144 39.000 0.085 0.000 1.268 53 F HN 0.107 8.669 8.300 0.437 0.000 0.593 54 V N 6.976 127.039 119.914 0.249 0.000 2.547 54 V HA 0.169 4.531 4.120 0.226 -0.107 0.299 54 V C -1.095 175.154 176.094 0.259 0.000 1.040 54 V CA -1.205 61.234 62.300 0.231 0.000 0.913 54 V CB 2.129 34.046 31.823 0.157 0.000 0.992 54 V HN -0.289 8.058 8.190 0.261 0.000 0.449 55 L N 5.978 127.340 121.223 0.233 0.000 2.324 55 L HA 0.281 4.804 4.340 0.306 0.000 0.274 55 L C -0.561 176.407 176.870 0.164 0.000 1.012 55 L CA -0.995 53.983 54.840 0.230 0.000 0.859 55 L CB 0.151 42.338 42.059 0.213 0.000 1.224 55 L HN 0.262 8.530 8.230 0.210 0.088 0.429 56 N N 5.514 124.301 118.700 0.145 0.000 2.331 56 N HA -0.172 4.614 4.740 0.077 0.000 0.180 56 N C 0.599 176.155 175.510 0.078 0.000 1.019 56 N CA 2.861 55.964 53.050 0.089 0.000 0.881 56 N CB 0.045 38.569 38.487 0.062 0.000 0.972 56 N HN 0.425 8.912 8.380 0.178 0.000 0.435 57 G N -4.717 104.138 108.800 0.093 0.000 2.939 57 G HA2 0.128 4.122 3.960 0.057 0.000 0.216 57 G HA3 0.128 4.130 3.960 0.070 0.000 0.216 57 G C -0.718 174.226 174.900 0.074 0.000 1.125 57 G CA -0.733 44.411 45.100 0.072 0.000 0.766 57 G HN -0.200 8.132 8.290 0.121 0.031 0.541 58 G N -0.455 108.403 108.800 0.097 0.000 2.545 58 G HA2 -0.275 3.812 3.960 0.137 0.000 0.216 58 G HA3 -0.275 3.954 3.960 0.076 -0.223 0.216 58 G C 0.336 175.265 174.900 0.049 0.000 1.314 58 G CA -0.182 44.973 45.100 0.093 0.000 0.906 58 G HN -0.832 7.412 8.290 0.120 0.118 0.563 59 I N 1.343 121.912 120.570 -0.002 0.000 2.761 59 I HA -0.198 3.908 4.170 -0.108 0.000 0.261 59 I C 1.373 177.474 176.117 -0.027 0.000 1.198 59 I CA 0.443 61.700 61.300 -0.072 0.000 1.482 59 I CB -0.976 36.941 38.000 -0.138 0.000 1.100 59 I HN 0.102 8.322 8.210 0.017 0.000 0.445 60 E N -0.884 119.317 120.200 0.001 0.000 2.051 60 E HA -0.453 3.898 4.350 0.001 0.000 0.192 60 E C 1.783 178.396 176.600 0.022 0.000 0.991 60 E CA 4.216 60.622 56.400 0.010 0.000 0.799 60 E CB -0.999 28.711 29.700 0.016 0.000 0.748 60 E HN 0.468 8.802 8.360 0.010 0.032 0.449 61 E N -0.904 119.319 120.200 0.039 0.000 2.153 61 E HA -0.303 4.075 4.350 0.046 0.000 0.194 61 E C 1.916 178.557 176.600 0.067 0.000 0.988 61 E CA 2.249 58.683 56.400 0.056 0.000 0.811 61 E CB -0.918 28.829 29.700 0.078 0.000 0.746 61 E HN -0.139 8.247 8.360 0.042 0.000 0.466 62 L N -0.066 121.194 121.223 0.061 0.000 2.109 62 L HA -0.256 4.152 4.340 0.114 0.000 0.207 62 L C 1.499 178.393 176.870 0.039 0.000 1.086 62 L CA 2.758 57.638 54.840 0.066 0.000 0.760 62 L CB -0.069 42.004 42.059 0.023 0.000 0.910 62 L HN -0.684 7.456 8.230 0.044 0.117 0.437 63 R N -1.389 119.121 120.500 0.016 0.000 2.120 63 R HA -0.295 4.102 4.340 0.007 -0.053 0.234 63 R C 2.788 179.100 176.300 0.020 0.000 1.123 63 R CA 3.308 59.414 56.100 0.010 0.000 0.975 63 R CB -0.285 30.015 30.300 -0.000 0.000 0.866 63 R HN -0.422 7.762 8.270 0.009 0.092 0.446 64 L N -1.486 119.753 121.223 0.026 0.000 2.131 64 L HA -0.352 4.000 4.340 0.020 0.000 0.210 64 L C 1.982 178.870 176.870 0.030 0.000 1.092 64 L CA 2.402 57.258 54.840 0.026 0.000 0.759 64 L CB -0.319 41.757 42.059 0.027 0.000 0.903 64 L HN -0.736 7.494 8.230 0.029 0.018 0.435 65 L N -2.288 118.961 121.223 0.043 0.000 1.943 65 L HA -0.370 3.995 4.340 0.042 0.000 0.215 65 L C 1.897 178.789 176.870 0.036 0.000 1.074 65 L CA 2.692 57.560 54.840 0.047 0.000 0.759 65 L CB -0.126 41.977 42.059 0.074 0.000 0.888 65 L HN -0.864 7.280 8.230 0.050 0.116 0.433 66 T N -3.373 111.203 114.554 0.036 0.000 2.962 66 T HA -0.139 4.228 4.350 0.029 0.000 0.270 66 T C 1.035 175.747 174.700 0.021 0.000 1.088 66 T CA 1.414 63.531 62.100 0.029 0.000 1.127 66 T CB 0.705 69.590 68.868 0.029 0.000 0.883 66 T HN -0.542 7.723 8.240 0.041 0.000 0.493 67 G N 1.664 110.476 108.800 0.020 0.000 2.132 67 G HA2 -0.402 3.567 3.960 0.015 0.000 0.228 67 G HA3 -0.402 3.567 3.960 0.014 0.000 0.228 67 G C -1.570 173.337 174.900 0.011 0.000 1.000 67 G CA -0.182 44.927 45.100 0.015 0.000 0.693 67 G HN -0.254 7.938 8.290 0.022 0.112 0.515 68 D N -0.816 119.591 120.400 0.010 0.000 2.757 68 D HA 0.230 4.873 4.640 0.005 0.000 0.249 68 D C 0.081 176.382 176.300 0.002 0.000 1.168 68 D CA -1.123 52.880 54.000 0.006 0.000 0.870 68 D CB 2.870 43.673 40.800 0.005 0.000 1.411 68 D HN -0.470 7.907 8.370 0.012 0.000 0.525 69 S N 5.853 121.553 115.700 -0.000 0.000 2.461 69 S HA -0.062 4.405 4.470 -0.005 0.000 0.228 69 S C 0.564 175.158 174.600 -0.010 0.000 1.005 69 S CA 2.441 60.638 58.200 -0.004 0.000 0.942 69 S CB -0.046 63.153 63.200 -0.002 0.000 0.776 69 S HN 0.520 8.831 8.310 0.001 0.000 0.514 70 T N 0.598 115.148 114.554 -0.008 0.000 2.962 70 T HA -0.251 4.092 4.350 -0.011 0.000 0.270 70 T C 0.105 174.795 174.700 -0.017 0.000 1.088 70 T CA 1.252 63.346 62.100 -0.010 0.000 1.127 70 T CB 0.078 68.943 68.868 -0.004 0.000 0.883 70 T HN -0.718 7.637 8.240 -0.004 -0.117 0.493 71 L N 3.300 124.513 121.223 -0.018 0.000 2.660 71 L HA -0.265 4.264 4.340 -0.018 -0.200 0.272 71 L C -1.446 175.388 176.870 -0.060 0.000 1.194 71 L CA 0.970 55.793 54.840 -0.027 0.000 0.945 71 L CB 0.373 42.420 42.059 -0.020 0.000 1.212 71 L HN -0.859 7.326 8.230 -0.011 0.038 0.490 72 E N 6.680 126.837 120.200 -0.072 0.000 2.392 72 E HA 0.360 4.617 4.350 -0.155 0.000 0.269 72 E C -1.579 174.915 176.600 -0.177 0.000 0.924 72 E CA -1.813 54.513 56.400 -0.124 0.000 0.784 72 E CB 4.962 34.612 29.700 -0.084 0.000 1.292 72 E HN 0.314 8.646 8.360 -0.047 0.000 0.447 73 I N 0.475 120.856 120.570 -0.314 0.000 2.498 73 I HA 0.673 4.903 4.170 -0.226 -0.195 0.290 73 I C -0.469 175.463 176.117 -0.309 0.000 1.032 73 I CA -1.266 59.783 61.300 -0.419 0.000 1.073 73 I CB 3.043 40.483 38.000 -0.935 0.000 1.251 73 I HN 0.363 8.369 8.210 -0.341 0.000 0.426 74 Q N 5.026 124.769 119.800 -0.096 0.000 2.423 74 Q HA 0.569 4.933 4.340 0.039 0.000 0.278 74 Q C -2.294 173.777 176.000 0.118 0.000 1.097 74 Q CA -3.660 52.157 55.803 0.024 0.000 0.809 74 Q CB 2.417 31.170 28.738 0.025 0.000 1.391 74 Q HN 0.852 9.106 8.270 -0.027 0.000 0.428 75 P HA -0.004 4.535 4.420 0.197 0.000 0.269 75 P C -1.492 175.870 177.300 0.104 0.000 1.252 75 P CA -0.070 63.118 63.100 0.148 0.000 0.780 75 P CB 0.116 31.884 31.700 0.114 0.000 0.829 76 M N 3.763 123.430 119.600 0.112 0.000 2.268 76 M HA -0.138 4.371 4.480 0.048 0.000 0.349 76 M C -0.865 175.460 176.300 0.043 0.000 1.485 76 M CA 0.112 55.448 55.300 0.060 0.000 1.094 76 M CB 0.214 32.836 32.600 0.036 0.000 1.843 76 M HN 0.096 8.483 8.290 0.162 0.000 0.460 77 I N 5.002 125.589 120.570 0.028 0.000 2.395 77 I HA 0.095 4.280 4.170 0.025 0.000 0.289 77 I C -0.272 175.852 176.117 0.012 0.000 1.023 77 I CA -0.610 60.702 61.300 0.021 0.000 1.350 77 I CB 0.556 38.566 38.000 0.016 0.000 1.409 77 I HN 0.041 8.266 8.210 0.024 0.000 0.507 78 V N 8.879 128.800 119.914 0.012 0.000 2.555 78 V HA 0.230 4.352 4.120 0.004 0.000 0.286 78 V C -1.129 174.967 176.094 0.003 0.000 1.044 78 V CA -1.891 60.413 62.300 0.007 0.000 1.026 78 V CB 1.205 33.033 31.823 0.009 0.000 0.981 78 V HN 0.191 8.390 8.190 0.015 0.000 0.480 79 P HA 0.228 4.647 4.420 -0.002 0.000 0.272 79 P C -1.776 175.523 177.300 -0.001 0.000 1.230 79 P CA -0.363 62.736 63.100 -0.002 0.000 0.788 79 P CB 0.828 32.525 31.700 -0.005 0.000 0.949 80 T N -1.012 113.541 114.554 -0.001 0.000 2.895 80 T HA 0.224 4.574 4.350 0.000 0.000 0.283 80 T C 0.021 174.720 174.700 -0.002 0.000 1.014 80 T CA -0.938 61.162 62.100 -0.001 0.000 1.037 80 T CB 1.168 70.036 68.868 -0.000 0.000 1.006 80 T HN -0.063 8.176 8.240 -0.002 0.000 0.468 81 T N 3.107 117.660 114.554 -0.001 0.000 2.781 81 T HA 0.139 4.488 4.350 -0.002 0.000 0.305 81 T C -0.099 174.600 174.700 -0.001 0.000 1.001 81 T CA -0.182 61.917 62.100 -0.001 0.000 0.950 81 T CB 0.372 69.240 68.868 -0.001 0.000 0.955 81 T HN 0.208 8.448 8.240 -0.000 0.000 0.471 82 E N 0.000 120.199 120.200 -0.002 0.000 2.725 82 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 82 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 82 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 82 E HN 0.000 8.359 8.360 -0.002 0.000 0.440