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 2eap_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAL RNVPFRSEVL GWDPDSLADY FKKLNYKDCE KAVKKYHIDG DATA SEQUENCE ARFLNLTEND IQKFPKLRVP ILSKLSQEIN KNEERRSIFT 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 3.963 3.960 0.004 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N -1.342 114.360 115.700 0.004 0.000 3.608 2 S HA 0.079 4.551 4.470 0.003 0.000 0.234 2 S C 0.318 174.920 174.600 0.003 0.000 1.077 2 S CA -0.107 58.095 58.200 0.003 0.000 0.827 2 S CB 0.977 64.179 63.200 0.003 0.000 0.964 2 S HN -0.003 8.309 8.310 0.004 0.000 0.547 3 S N 4.360 120.062 115.700 0.004 0.000 2.596 3 S HA -0.017 4.455 4.470 0.003 0.000 0.298 3 S C 0.318 174.920 174.600 0.004 0.000 1.255 3 S CA 0.023 58.225 58.200 0.004 0.000 1.083 3 S CB 0.676 63.879 63.200 0.005 0.000 0.837 3 S HN -0.327 7.985 8.310 0.004 0.000 0.499 4 G N 3.790 112.592 108.800 0.003 0.000 2.476 4 G HA2 0.213 4.175 3.960 0.003 0.000 0.286 4 G HA3 0.213 4.174 3.960 0.002 0.000 0.286 4 G C -1.411 173.491 174.900 0.003 0.000 1.177 4 G CA -0.570 44.532 45.100 0.003 0.000 0.870 4 G HN 0.084 8.376 8.290 0.003 0.000 0.528 5 S N -1.418 114.284 115.700 0.003 0.000 2.677 5 S HA 0.281 4.753 4.470 0.003 0.000 0.304 5 S C -0.268 174.331 174.600 -0.000 0.000 1.108 5 S CA -0.757 57.445 58.200 0.003 0.000 0.944 5 S CB 1.503 64.707 63.200 0.007 0.000 1.127 5 S HN -0.096 8.216 8.310 0.003 0.000 0.511 6 S N 1.725 117.423 115.700 -0.003 0.000 4.098 6 S HA 0.274 4.739 4.470 -0.008 0.000 0.193 6 S C -0.919 173.672 174.600 -0.014 0.000 1.049 6 S CA 0.189 58.384 58.200 -0.009 0.000 1.034 6 S CB 0.904 64.097 63.200 -0.012 0.000 1.380 6 S HN 0.519 8.828 8.310 -0.001 0.000 0.629 7 G N 3.262 112.051 108.800 -0.019 0.000 2.953 7 G HA2 -0.188 3.760 3.960 -0.020 0.000 0.203 7 G HA3 -0.188 3.758 3.960 -0.023 0.000 0.203 7 G C -1.474 173.388 174.900 -0.063 0.000 1.094 7 G CA -0.233 44.850 45.100 -0.029 0.000 1.016 7 G HN -0.053 8.227 8.290 -0.017 0.000 0.535 8 M N -0.640 118.917 119.600 -0.071 0.000 3.262 8 M HA 0.266 4.647 4.480 -0.164 0.000 0.450 8 M C -1.815 174.413 176.300 -0.120 0.000 1.524 8 M CA -0.410 54.822 55.300 -0.114 0.000 0.770 8 M CB 0.538 33.090 32.600 -0.078 0.000 1.459 8 M HN -0.045 8.216 8.290 -0.048 0.000 0.517 9 A N -1.300 121.463 122.820 -0.096 0.000 2.552 9 A HA 0.251 4.545 4.320 -0.043 0.000 0.308 9 A C -1.920 175.678 177.584 0.023 0.000 1.114 9 A CA -0.705 51.313 52.037 -0.031 0.000 0.610 9 A CB 1.099 20.104 19.000 0.007 0.000 1.402 9 A HN -0.533 7.567 8.150 -0.084 0.000 0.563 10 L N 0.036 121.307 121.223 0.080 0.000 2.574 10 L HA -0.104 4.314 4.340 0.130 0.000 0.281 10 L C 0.166 177.075 176.870 0.065 0.000 1.212 10 L CA 1.096 55.995 54.840 0.098 0.000 1.082 10 L CB -1.146 40.974 42.059 0.101 0.000 1.362 10 L HN 0.393 8.676 8.230 0.088 0.000 0.451 11 R N 3.322 123.860 120.500 0.063 0.000 2.444 11 R HA 0.197 4.561 4.340 0.040 0.000 0.201 11 R C -0.221 176.116 176.300 0.061 0.000 0.861 11 R CA 0.009 56.138 56.100 0.048 0.000 1.034 11 R CB 1.639 31.958 30.300 0.031 0.000 1.347 11 R HN 0.029 8.328 8.270 0.073 0.015 0.659 12 N N 0.444 119.199 118.700 0.091 0.000 2.314 12 N HA 0.196 4.985 4.740 0.081 0.000 0.294 12 N C -1.915 173.696 175.510 0.169 0.000 1.029 12 N CA -0.198 52.919 53.050 0.111 0.000 0.845 12 N CB 2.014 40.572 38.487 0.117 0.000 1.321 12 N HN 0.019 8.458 8.380 0.097 0.000 0.481 13 V N 5.586 125.564 119.914 0.106 0.000 2.638 13 V HA 0.480 4.719 4.120 0.198 0.000 0.306 13 V C -2.027 174.043 176.094 -0.040 0.000 1.052 13 V CA -4.798 57.549 62.300 0.079 0.000 0.885 13 V CB 3.078 34.925 31.823 0.040 0.000 0.999 13 V HN 0.222 8.451 8.190 0.064 0.000 0.424 14 P HA 0.094 4.526 4.420 0.020 0.000 0.275 14 P C -1.567 175.644 177.300 -0.147 0.000 1.270 14 P CA -0.773 62.231 63.100 -0.159 0.000 0.791 14 P CB 1.246 32.671 31.700 -0.460 0.000 1.089 15 F N -3.182 116.615 119.950 -0.256 0.000 2.377 15 F HA 0.123 4.557 4.527 -0.154 0.000 0.328 15 F C 1.414 177.048 175.800 -0.277 0.000 1.094 15 F CA -0.356 57.520 58.000 -0.207 0.000 1.093 15 F CB 1.821 40.730 39.000 -0.151 0.000 1.214 15 F HN -0.159 8.236 8.300 0.159 0.000 0.518 16 R N 4.347 124.804 120.500 -0.072 0.000 2.070 16 R HA -0.460 3.781 4.340 -0.165 0.000 0.232 16 R C 1.260 177.494 176.300 -0.110 0.000 1.138 16 R CA 5.137 61.170 56.100 -0.112 0.000 0.936 16 R CB 0.071 30.327 30.300 -0.074 0.000 0.839 16 R HN 0.599 8.819 8.270 -0.083 0.000 0.429 17 S N -2.197 113.486 115.700 -0.028 0.000 2.402 17 S HA -0.343 4.101 4.470 -0.042 0.000 0.233 17 S C 1.567 176.098 174.600 -0.115 0.000 1.030 17 S CA 3.454 61.628 58.200 -0.043 0.000 1.003 17 S CB -1.045 62.154 63.200 -0.002 0.000 0.813 17 S HN 0.311 8.647 8.310 0.043 0.000 0.477 18 E N 1.603 121.696 120.200 -0.179 0.000 2.072 18 E HA -0.178 4.066 4.350 -0.177 0.000 0.190 18 E C 1.758 177.889 176.600 -0.782 0.000 0.982 18 E CA 2.318 58.521 56.400 -0.329 0.000 0.803 18 E CB -0.331 29.199 29.700 -0.282 0.000 0.755 18 E HN -0.338 7.832 8.360 -0.101 0.130 0.453 19 V N 0.660 120.050 119.914 -0.873 0.000 2.548 19 V HA -0.278 2.730 4.120 -1.854 0.000 0.249 19 V C 2.312 178.229 176.094 -0.295 0.000 1.055 19 V CA 3.500 65.230 62.300 -0.950 0.000 1.065 19 V CB -0.285 31.178 31.823 -0.601 0.000 0.681 19 V HN -0.307 7.427 8.190 -0.603 0.093 0.462 20 L N -3.220 117.896 121.223 -0.179 0.000 2.265 20 L HA -0.146 4.196 4.340 0.003 0.000 0.215 20 L C 1.248 178.129 176.870 0.019 0.000 1.117 20 L CA 2.103 56.920 54.840 -0.039 0.000 0.782 20 L CB -1.356 40.683 42.059 -0.033 0.000 0.914 20 L HN 0.317 8.415 8.230 -0.220 0.000 0.441 21 G N -5.248 103.557 108.800 0.008 0.000 3.575 21 G HA2 0.053 4.072 3.960 0.098 0.000 0.273 21 G HA3 0.053 4.063 3.960 0.084 0.000 0.273 21 G C -0.611 174.448 174.900 0.266 0.000 1.053 21 G CA -0.514 44.648 45.100 0.104 0.000 0.803 21 G HN -0.815 7.256 8.290 -0.099 0.160 0.528 22 W N 1.495 122.821 121.300 0.042 0.000 2.030 22 W HA 0.124 4.803 4.660 0.031 0.000 0.412 22 W C -1.164 175.392 176.519 0.062 0.000 1.715 22 W CA -1.893 55.478 57.345 0.044 0.000 1.895 22 W CB 0.950 30.435 29.460 0.041 0.000 1.381 22 W HN -0.243 7.903 8.180 0.253 0.185 0.717 23 D N -2.120 118.433 120.400 0.254 0.000 2.523 23 D HA 0.311 5.059 4.640 0.181 0.000 0.236 23 D C -1.111 175.281 176.300 0.153 0.000 1.094 23 D CA -1.712 52.385 54.000 0.162 0.000 0.942 23 D CB 0.865 41.719 40.800 0.091 0.000 1.447 23 D HN -0.174 8.294 8.370 0.164 0.000 0.479 24 P HA 0.117 4.854 4.420 0.209 -0.192 0.234 24 P C -0.408 176.975 177.300 0.139 0.000 1.167 24 P CA 1.450 64.659 63.100 0.182 0.000 0.763 24 P CB 0.553 32.385 31.700 0.219 0.000 0.835 25 D N -5.093 115.362 120.400 0.091 0.000 2.423 25 D HA -0.002 4.679 4.640 0.068 0.000 0.212 25 D C 1.223 177.516 176.300 -0.012 0.000 1.060 25 D CA 1.478 55.510 54.000 0.053 0.000 0.872 25 D CB 0.695 41.526 40.800 0.053 0.000 1.012 25 D HN -0.004 8.337 8.370 0.083 0.079 0.503 26 S N -0.406 115.254 115.700 -0.067 0.000 2.427 26 S HA -0.018 4.346 4.470 -0.176 0.000 0.224 26 S C 1.898 176.281 174.600 -0.361 0.000 1.047 26 S CA 2.393 60.462 58.200 -0.219 0.000 0.953 26 S CB 0.417 63.441 63.200 -0.294 0.000 0.824 26 S HN -0.866 7.316 8.310 -0.027 0.112 0.502 27 L N 2.466 123.516 121.223 -0.287 0.000 2.129 27 L HA -0.333 3.521 4.340 -0.811 0.000 0.212 27 L C 0.379 177.210 176.870 -0.064 0.000 1.087 27 L CA 3.015 57.701 54.840 -0.256 0.000 0.757 27 L CB -0.424 41.749 42.059 0.191 0.000 0.896 27 L HN 0.197 8.353 8.230 -0.125 0.000 0.434 28 A N -3.431 119.431 122.820 0.070 0.000 1.978 28 A HA -0.466 4.117 4.320 0.438 0.000 0.220 28 A C 1.353 178.998 177.584 0.102 0.000 1.170 28 A CA 3.029 55.181 52.037 0.192 0.000 0.636 28 A CB -1.000 18.066 19.000 0.110 0.000 0.810 28 A HN 0.186 8.327 8.150 0.034 0.029 0.448 29 D N -1.457 118.913 120.400 -0.049 0.000 2.117 29 D HA -0.275 4.353 4.640 -0.019 0.000 0.197 29 D C 1.389 177.661 176.300 -0.048 0.000 0.987 29 D CA 2.979 56.941 54.000 -0.065 0.000 0.829 29 D CB -0.126 40.594 40.800 -0.133 0.000 0.961 29 D HN -0.021 8.134 8.370 -0.118 0.144 0.460 30 Y N 0.157 120.271 120.300 -0.309 0.000 2.114 30 Y HA -0.437 4.003 4.550 -0.183 0.000 0.282 30 Y C 1.732 177.507 175.900 -0.208 0.000 1.165 30 Y CA 2.728 60.651 58.100 -0.296 0.000 1.148 30 Y CB -0.414 37.804 38.460 -0.404 0.000 0.972 30 Y HN -0.858 7.201 8.280 -0.227 0.085 0.504 31 F N -3.376 116.429 119.950 -0.242 0.000 2.146 31 F HA -0.390 3.901 4.527 -0.392 0.000 0.298 31 F C 1.982 177.701 175.800 -0.135 0.000 1.096 31 F CA 3.549 61.403 58.000 -0.243 0.000 1.275 31 F CB -0.459 38.474 39.000 -0.112 0.000 1.008 31 F HN -0.736 7.413 8.300 -0.246 0.004 0.480 32 K N -1.524 118.930 120.400 0.090 0.000 2.211 32 K HA -0.371 4.089 4.320 0.046 -0.113 0.204 32 K C 1.473 178.058 176.600 -0.025 0.000 1.047 32 K CA 3.075 59.381 56.287 0.032 0.000 0.935 32 K CB -0.256 32.259 32.500 0.025 0.000 0.728 32 K HN -0.479 7.755 8.250 0.108 0.081 0.452 33 K N -4.456 115.916 120.400 -0.047 0.000 2.243 33 K HA -0.136 4.162 4.320 -0.037 0.000 0.201 33 K C 0.952 177.481 176.600 -0.118 0.000 1.051 33 K CA 1.550 57.807 56.287 -0.050 0.000 0.970 33 K CB 0.177 32.686 32.500 0.014 0.000 0.755 33 K HN -0.760 7.311 8.250 -0.051 0.149 0.465 34 L N -3.441 117.654 121.223 -0.213 0.000 2.653 34 L HA 0.053 4.217 4.340 -0.293 0.000 0.232 34 L C -0.915 175.575 176.870 -0.632 0.000 1.169 34 L CA -0.763 53.841 54.840 -0.393 0.000 0.951 34 L CB -0.752 41.063 42.059 -0.407 0.000 1.181 34 L HN -0.446 7.507 8.230 -0.196 0.159 0.460 35 N N -5.466 113.037 118.700 -0.329 0.000 2.741 35 N HA -0.373 4.285 4.740 -0.135 0.000 0.251 35 N C -0.894 174.486 175.510 -0.216 0.000 1.112 35 N CA 1.891 54.787 53.050 -0.257 0.000 0.750 35 N CB -0.775 37.552 38.487 -0.267 0.000 1.119 35 N HN -0.677 7.481 8.380 -0.202 0.101 0.561 36 Y N -1.456 118.841 120.300 -0.006 0.000 2.849 36 Y HA 0.163 4.692 4.550 -0.035 0.000 0.356 36 Y C -0.363 175.522 175.900 -0.026 0.000 1.236 36 Y CA -3.164 54.925 58.100 -0.018 0.000 1.508 36 Y CB -2.645 35.821 38.460 0.011 0.000 1.619 36 Y HN 0.092 8.265 8.280 -0.104 0.045 0.513 37 K N 1.291 121.755 120.400 0.106 0.000 2.288 37 K HA -0.195 4.417 4.320 0.064 -0.253 0.201 37 K C 0.793 177.415 176.600 0.037 0.000 1.048 37 K CA 3.161 59.483 56.287 0.059 0.000 0.956 37 K CB 0.046 32.567 32.500 0.035 0.000 0.746 37 K HN -0.457 7.794 8.250 0.086 0.051 0.461 38 D N -1.614 118.809 120.400 0.038 0.000 2.277 38 D HA -0.102 4.549 4.640 0.019 0.000 0.208 38 D C 1.223 177.509 176.300 -0.023 0.000 0.962 38 D CA 2.954 56.962 54.000 0.013 0.000 0.865 38 D CB -0.220 40.591 40.800 0.019 0.000 0.939 38 D HN 0.364 8.740 8.370 0.074 0.039 0.510 39 C N -1.264 117.961 119.300 -0.126 0.000 2.538 39 C HA -0.119 4.309 4.460 -0.052 0.000 0.281 39 C C 1.058 175.875 174.990 -0.288 0.000 1.320 39 C CA 3.018 61.843 59.018 -0.323 0.000 1.714 39 C CB 0.720 27.878 27.740 -0.969 0.000 2.095 39 C HN -0.620 7.414 8.230 -0.084 0.146 0.497 40 E N 0.456 120.532 120.200 -0.206 0.000 2.219 40 E HA -0.499 3.914 4.350 0.105 0.000 0.198 40 E C 1.589 178.206 176.600 0.029 0.000 0.998 40 E CA 3.078 59.492 56.400 0.023 0.000 0.818 40 E CB -1.149 28.630 29.700 0.132 0.000 0.741 40 E HN -0.165 8.111 8.360 -0.140 0.000 0.477 41 K N -1.000 119.406 120.400 0.010 0.000 1.985 41 K HA -0.270 4.061 4.320 0.018 0.000 0.210 41 K C 2.249 178.866 176.600 0.029 0.000 1.047 41 K CA 2.998 59.297 56.287 0.020 0.000 0.932 41 K CB -0.578 31.935 32.500 0.021 0.000 0.716 41 K HN -0.634 7.582 8.250 -0.005 0.032 0.439 42 A N -0.678 122.159 122.820 0.028 0.000 1.969 42 A HA -0.128 4.341 4.320 0.250 0.000 0.218 42 A C 2.710 180.298 177.584 0.005 0.000 1.169 42 A CA 2.796 54.845 52.037 0.019 0.000 0.635 42 A CB -1.170 17.605 19.000 -0.376 0.000 0.810 42 A HN -0.448 7.714 8.150 0.021 0.000 0.445 43 V N -2.562 117.371 119.914 0.032 0.000 2.490 43 V HA -0.532 3.666 4.120 0.131 0.000 0.250 43 V C 1.948 178.092 176.094 0.083 0.000 1.061 43 V CA 4.947 67.315 62.300 0.113 0.000 1.064 43 V CB -0.538 31.412 31.823 0.213 0.000 0.670 43 V HN 0.147 8.248 8.190 0.032 0.108 0.461 44 K N -2.119 118.298 120.400 0.029 0.000 2.202 44 K HA 0.133 4.656 4.320 0.029 -0.186 0.201 44 K C 1.645 178.104 176.600 -0.236 0.000 1.051 44 K CA 1.783 58.055 56.287 -0.026 0.000 0.977 44 K CB 0.301 32.804 32.500 0.005 0.000 0.792 44 K HN -0.730 7.418 8.250 0.032 0.120 0.469 45 K N -1.135 119.151 120.400 -0.191 0.000 2.001 45 K HA -0.192 3.906 4.320 -0.370 0.000 0.208 45 K C 1.541 177.780 176.600 -0.601 0.000 1.048 45 K CA 2.395 58.481 56.287 -0.335 0.000 0.932 45 K CB 0.373 32.778 32.500 -0.158 0.000 0.715 45 K HN -0.116 7.992 8.250 -0.062 0.105 0.437 46 Y N -5.233 114.835 120.300 -0.386 0.000 2.546 46 Y HA -0.139 4.294 4.550 -0.194 0.000 0.287 46 Y C -0.854 174.962 175.900 -0.140 0.000 1.158 46 Y CA 1.152 59.099 58.100 -0.254 0.000 1.307 46 Y CB 0.467 38.804 38.460 -0.205 0.000 1.036 46 Y HN -0.281 7.980 8.280 0.169 0.121 0.532 47 H N -5.876 113.270 119.070 0.126 0.000 2.847 47 H HA -0.302 4.380 4.556 0.094 -0.069 0.336 47 H C -1.398 174.006 175.328 0.128 0.000 1.221 47 H CA 0.754 56.862 56.048 0.101 0.000 1.162 47 H CB -3.458 26.343 29.762 0.065 0.000 1.566 47 H HN -0.247 7.671 8.280 -0.308 0.178 0.430 48 I N 0.903 121.601 120.570 0.213 0.000 2.330 48 I HA 0.064 4.366 4.170 0.220 0.000 0.286 48 I C -0.321 175.960 176.117 0.274 0.000 1.025 48 I CA -1.022 60.417 61.300 0.233 0.000 1.197 48 I CB -0.104 38.034 38.000 0.229 0.000 1.358 48 I HN 0.329 8.516 8.210 0.173 0.127 0.467 49 D N 7.060 127.614 120.400 0.257 0.000 2.358 49 D HA -0.024 4.909 4.640 0.269 -0.132 0.244 49 D C 0.555 177.063 176.300 0.347 0.000 1.163 49 D CA -0.280 53.884 54.000 0.273 0.000 0.945 49 D CB 1.343 42.275 40.800 0.220 0.000 1.152 49 D HN -0.234 8.273 8.370 0.228 0.000 0.451 50 G N -0.954 108.093 108.800 0.412 0.000 2.476 50 G HA2 -0.382 3.905 3.960 0.545 0.000 0.218 50 G HA3 -0.382 4.012 3.960 0.457 -0.160 0.218 50 G C 0.542 175.629 174.900 0.312 0.000 1.164 50 G CA 2.320 47.689 45.100 0.448 0.000 0.768 50 G HN 0.402 8.950 8.290 0.430 0.000 0.560 51 A N 0.951 123.902 122.820 0.218 0.000 2.032 51 A HA -0.362 4.021 4.320 0.104 0.000 0.221 51 A C 2.033 179.715 177.584 0.164 0.000 1.165 51 A CA 2.478 54.602 52.037 0.146 0.000 0.645 51 A CB -0.515 18.553 19.000 0.114 0.000 0.807 51 A HN -0.432 8.023 8.150 0.225 -0.170 0.453 52 R N -3.857 116.777 120.500 0.223 0.000 2.161 52 R HA -0.222 4.212 4.340 0.157 0.000 0.213 52 R C 1.158 177.630 176.300 0.287 0.000 1.055 52 R CA 2.106 58.337 56.100 0.219 0.000 0.996 52 R CB 0.122 30.556 30.300 0.224 0.000 0.901 52 R HN -0.274 8.111 8.270 0.253 0.037 0.456 53 F N 0.875 120.948 119.950 0.204 0.000 2.084 53 F HA -0.289 4.401 4.527 0.272 0.000 0.296 53 F C 1.634 177.520 175.800 0.143 0.000 1.111 53 F CA 2.494 60.634 58.000 0.233 0.000 1.224 53 F CB 0.164 39.354 39.000 0.316 0.000 0.991 53 F HN -0.507 7.925 8.300 0.484 0.158 0.471 54 L N -5.021 116.210 121.223 0.014 0.000 2.187 54 L HA -0.303 3.853 4.340 -0.306 0.000 0.213 54 L C 0.436 177.237 176.870 -0.115 0.000 1.100 54 L CA 2.446 57.203 54.840 -0.137 0.000 0.765 54 L CB -0.731 41.305 42.059 -0.038 0.000 0.904 54 L HN -0.627 7.736 8.230 0.222 0.000 0.437 55 N N -3.953 114.731 118.700 -0.028 0.000 2.378 55 N HA 0.028 4.748 4.740 -0.033 0.000 0.243 55 N C -0.745 174.760 175.510 -0.007 0.000 1.137 55 N CA -0.634 52.409 53.050 -0.012 0.000 0.862 55 N CB -0.328 38.175 38.487 0.027 0.000 1.116 55 N HN -0.717 7.563 8.380 0.035 0.120 0.499 56 L N 1.600 122.788 121.223 -0.057 0.000 2.745 56 L HA -0.285 4.209 4.340 0.067 -0.114 0.273 56 L C -0.143 176.721 176.870 -0.009 0.000 1.156 56 L CA 0.814 55.642 54.840 -0.020 0.000 0.982 56 L CB -1.999 39.988 42.059 -0.120 0.000 1.295 56 L HN -0.392 7.580 8.230 -0.144 0.171 0.483 57 T N 2.355 116.924 114.554 0.025 0.000 2.938 57 T HA 0.388 4.738 4.350 -0.000 0.000 0.285 57 T C 0.345 175.059 174.700 0.022 0.000 1.028 57 T CA -2.607 59.502 62.100 0.015 0.000 1.005 57 T CB 2.573 71.451 68.868 0.017 0.000 1.157 57 T HN 0.326 8.999 8.240 0.050 -0.403 0.550 58 E N 0.803 121.011 120.200 0.013 0.000 2.267 58 E HA -0.350 4.008 4.350 0.014 0.000 0.197 58 E C 1.805 178.414 176.600 0.015 0.000 0.998 58 E CA 3.740 60.148 56.400 0.013 0.000 0.830 58 E CB -0.312 29.392 29.700 0.007 0.000 0.751 58 E HN 0.536 8.900 8.360 0.008 0.000 0.491 59 N N -3.418 115.292 118.700 0.017 0.000 2.354 59 N HA -0.174 4.572 4.740 0.010 0.000 0.179 59 N C 0.540 176.054 175.510 0.007 0.000 1.021 59 N CA 2.190 55.249 53.050 0.015 0.000 0.887 59 N CB 0.434 38.934 38.487 0.021 0.000 0.974 59 N HN -0.619 7.730 8.380 0.019 0.042 0.437 60 D N -0.998 119.417 120.400 0.024 0.000 2.259 60 D HA 0.010 4.627 4.640 -0.038 0.000 0.216 60 D C 2.333 178.658 176.300 0.042 0.000 0.961 60 D CA 2.123 56.136 54.000 0.022 0.000 0.878 60 D CB 0.793 41.654 40.800 0.101 0.000 1.009 60 D HN -0.378 7.854 8.370 0.037 0.159 0.490 61 I N 0.957 121.593 120.570 0.110 0.000 2.248 61 I HA -0.553 3.823 4.170 0.343 0.000 0.248 61 I C 2.030 178.191 176.117 0.073 0.000 1.107 61 I CA 3.850 65.244 61.300 0.157 0.000 1.373 61 I CB -0.361 37.684 38.000 0.076 0.000 1.055 61 I HN 0.554 8.813 8.210 0.081 0.000 0.418 62 Q N -3.134 116.667 119.800 0.002 0.000 2.297 62 Q HA -0.270 4.065 4.340 -0.009 0.000 0.208 62 Q C 0.880 176.815 176.000 -0.108 0.000 0.981 62 Q CA 2.150 57.935 55.803 -0.030 0.000 0.876 62 Q CB -0.284 28.442 28.738 -0.020 0.000 0.921 62 Q HN -0.574 7.683 8.270 0.006 0.017 0.446 63 K N -3.508 116.741 120.400 -0.252 0.000 2.437 63 K HA -0.065 3.984 4.320 -0.452 0.000 0.198 63 K C -0.463 175.664 176.600 -0.788 0.000 1.024 63 K CA -0.066 55.852 56.287 -0.615 0.000 1.148 63 K CB -0.138 31.803 32.500 -0.932 0.000 0.860 63 K HN -0.265 7.688 8.250 -0.204 0.175 0.515 64 F N -0.126 119.673 119.950 -0.251 0.000 2.598 64 F HA 0.280 4.653 4.527 -0.257 0.000 0.327 64 F C -2.350 173.367 175.800 -0.139 0.000 1.057 64 F CA -2.909 54.965 58.000 -0.210 0.000 0.957 64 F CB 1.435 40.331 39.000 -0.173 0.000 1.278 64 F HN -0.408 7.638 8.300 -0.076 0.209 0.484 65 P HA 0.203 4.641 4.420 0.029 0.000 0.272 65 P C -0.744 176.567 177.300 0.019 0.000 1.223 65 P CA -0.691 62.436 63.100 0.045 0.000 0.784 65 P CB 1.331 33.047 31.700 0.027 0.000 0.923 66 K N 0.054 120.458 120.400 0.007 0.000 2.504 66 K HA -0.165 4.153 4.320 -0.003 0.000 0.195 66 K C 0.906 177.496 176.600 -0.016 0.000 1.036 66 K CA 1.947 58.232 56.287 -0.003 0.000 0.984 66 K CB -0.314 32.186 32.500 -0.000 0.000 0.788 66 K HN 0.247 8.502 8.250 0.009 0.000 0.488 67 L N -2.520 118.691 121.223 -0.021 0.000 2.513 67 L HA -0.037 4.292 4.340 -0.018 0.000 0.222 67 L C -0.266 176.566 176.870 -0.064 0.000 1.096 67 L CA 1.587 56.411 54.840 -0.026 0.000 0.857 67 L CB 0.517 42.572 42.059 -0.008 0.000 1.026 67 L HN -0.365 7.772 8.230 -0.014 0.085 0.469 68 R N -3.284 117.151 120.500 -0.109 0.000 2.487 68 R HA 0.223 4.421 4.340 -0.238 0.000 0.272 68 R C 1.419 177.574 176.300 -0.243 0.000 0.928 68 R CA -0.726 55.235 56.100 -0.232 0.000 1.077 68 R CB 0.392 30.485 30.300 -0.344 0.000 1.265 68 R HN -0.527 7.538 8.270 -0.077 0.159 0.537 69 V N 4.163 123.998 119.914 -0.132 0.000 2.231 69 V HA -0.362 3.700 4.120 -0.098 0.000 0.250 69 V C -1.072 174.957 176.094 -0.108 0.000 1.058 69 V CA 6.748 68.992 62.300 -0.093 0.000 1.022 69 V CB -2.093 29.714 31.823 -0.026 0.000 0.640 69 V HN 0.213 8.353 8.190 -0.084 0.000 0.445 70 P HA -0.125 4.258 4.420 -0.060 0.000 0.221 70 P C 1.301 178.551 177.300 -0.084 0.000 1.150 70 P CA 2.973 66.032 63.100 -0.069 0.000 0.800 70 P CB -0.473 31.200 31.700 -0.045 0.000 0.787 71 I N -2.143 118.354 120.570 -0.123 0.000 2.252 71 I HA -0.356 3.774 4.170 -0.066 0.000 0.245 71 I C 1.992 178.033 176.117 -0.127 0.000 1.102 71 I CA 2.902 64.120 61.300 -0.136 0.000 1.385 71 I CB -0.399 37.448 38.000 -0.255 0.000 1.064 71 I HN -0.464 7.543 8.210 -0.141 0.119 0.414 72 L N -1.450 119.661 121.223 -0.187 0.000 2.109 72 L HA -0.419 4.018 4.340 0.162 0.000 0.207 72 L C 2.265 179.054 176.870 -0.136 0.000 1.086 72 L CA 3.660 58.456 54.840 -0.073 0.000 0.760 72 L CB -0.774 41.120 42.059 -0.275 0.000 0.910 72 L HN 0.512 8.587 8.230 -0.258 0.000 0.437 73 S N -1.191 114.423 115.700 -0.142 0.000 2.399 73 S HA -0.322 4.037 4.470 -0.185 0.000 0.231 73 S C 1.796 176.324 174.600 -0.119 0.000 1.022 73 S CA 3.970 62.086 58.200 -0.139 0.000 0.983 73 S CB -0.277 62.869 63.200 -0.090 0.000 0.803 73 S HN -0.332 7.897 8.310 -0.135 0.000 0.480 74 K N 1.296 121.651 120.400 -0.075 0.000 2.186 74 K HA -0.133 4.157 4.320 -0.051 0.000 0.202 74 K C 2.041 178.630 176.600 -0.019 0.000 1.052 74 K CA 2.405 58.667 56.287 -0.042 0.000 0.965 74 K CB 0.099 32.588 32.500 -0.018 0.000 0.746 74 K HN -0.616 7.573 8.250 -0.071 0.018 0.457 75 L N -0.170 121.066 121.223 0.021 0.000 2.068 75 L HA -0.276 4.141 4.340 0.128 0.000 0.204 75 L C 1.037 177.935 176.870 0.047 0.000 1.076 75 L CA 2.910 57.831 54.840 0.135 0.000 0.753 75 L CB 0.162 42.429 42.059 0.346 0.000 0.910 75 L HN -0.206 7.942 8.230 0.009 0.089 0.439 76 S N -1.633 113.904 115.700 -0.272 0.000 2.402 76 S HA -0.502 3.561 4.470 -0.678 0.000 0.233 76 S C 2.330 176.781 174.600 -0.248 0.000 1.030 76 S CA 3.162 61.001 58.200 -0.601 0.000 1.003 76 S CB -0.295 62.341 63.200 -0.941 0.000 0.813 76 S HN 0.280 8.296 8.310 -0.301 0.113 0.477 77 Q N 0.061 119.763 119.800 -0.164 0.000 2.137 77 Q HA -0.259 4.012 4.340 -0.116 0.000 0.198 77 Q C 2.210 178.163 176.000 -0.079 0.000 0.960 77 Q CA 3.219 58.956 55.803 -0.108 0.000 0.847 77 Q CB 0.076 28.762 28.738 -0.086 0.000 0.915 77 Q HN -0.470 7.683 8.270 -0.161 0.020 0.448 78 E N -0.863 119.308 120.200 -0.048 0.000 2.118 78 E HA -0.280 4.040 4.350 -0.050 0.000 0.195 78 E C 2.533 179.089 176.600 -0.073 0.000 0.992 78 E CA 3.088 59.465 56.400 -0.038 0.000 0.804 78 E CB -0.412 29.297 29.700 0.014 0.000 0.741 78 E HN -0.737 7.502 8.360 -0.036 0.099 0.458 79 I N -1.811 118.722 120.570 -0.061 0.000 2.286 79 I HA -0.363 3.711 4.170 -0.160 0.000 0.245 79 I C 2.715 178.747 176.117 -0.143 0.000 1.104 79 I CA 3.561 64.793 61.300 -0.113 0.000 1.397 79 I CB -0.053 37.905 38.000 -0.071 0.000 1.072 79 I HN -0.402 7.777 8.210 -0.026 0.015 0.417 80 N N -0.024 118.609 118.700 -0.111 0.000 2.205 80 N HA -0.259 4.424 4.740 -0.094 0.000 0.186 80 N C 1.891 177.337 175.510 -0.105 0.000 1.015 80 N CA 3.011 56.002 53.050 -0.099 0.000 0.862 80 N CB -0.481 37.955 38.487 -0.085 0.000 0.986 80 N HN -0.551 7.768 8.380 -0.101 0.000 0.429 81 K N -3.918 116.413 120.400 -0.116 0.000 2.400 81 K HA -0.050 4.212 4.320 -0.098 0.000 0.194 81 K C 0.202 176.696 176.600 -0.176 0.000 1.033 81 K CA 1.312 57.528 56.287 -0.118 0.000 1.021 81 K CB 0.172 32.615 32.500 -0.096 0.000 0.808 81 K HN -0.640 7.422 8.250 -0.112 0.120 0.505 82 N N -2.387 116.160 118.700 -0.256 0.000 2.515 82 N HA -0.035 4.441 4.740 -0.439 0.000 0.185 82 N C -0.918 174.251 175.510 -0.569 0.000 1.109 82 N CA 0.593 53.355 53.050 -0.481 0.000 0.903 82 N CB 0.653 38.787 38.487 -0.589 0.000 0.969 82 N HN -0.428 7.622 8.380 -0.220 0.198 0.450 83 E N -0.826 119.222 120.200 -0.253 0.000 2.529 83 E HA -0.223 4.150 4.350 0.038 0.000 0.259 83 E C -0.555 176.058 176.600 0.022 0.000 0.966 83 E CA 0.170 56.534 56.400 -0.061 0.000 0.937 83 E CB 0.303 29.985 29.700 -0.030 0.000 0.923 83 E HN -0.778 7.400 8.360 -0.200 0.062 0.468 84 E N 4.322 124.668 120.200 0.242 0.000 2.383 84 E HA -0.283 4.219 4.350 0.252 0.000 0.257 84 E C -0.168 176.493 176.600 0.101 0.000 1.079 84 E CA 0.212 56.758 56.400 0.242 0.000 0.934 84 E CB 0.166 30.025 29.700 0.265 0.000 0.978 84 E HN 0.199 8.795 8.360 0.392 0.000 0.462 85 R N 6.365 126.901 120.500 0.060 0.000 2.507 85 R HA -0.219 4.133 4.340 0.020 0.000 0.341 85 R C -0.160 176.163 176.300 0.038 0.000 0.960 85 R CA 1.246 57.363 56.100 0.029 0.000 1.032 85 R CB -0.110 30.193 30.300 0.004 0.000 0.933 85 R HN 0.388 8.694 8.270 0.059 0.000 0.418 86 R N 3.985 124.511 120.500 0.044 0.000 2.107 86 R HA 0.038 4.478 4.340 0.044 -0.074 0.195 86 R C 0.186 176.528 176.300 0.071 0.000 1.214 86 R CA 0.932 57.063 56.100 0.050 0.000 1.129 86 R CB 1.430 31.759 30.300 0.048 0.000 1.045 86 R HN 0.216 8.512 8.270 0.044 0.000 0.489 87 S N -1.333 114.427 115.700 0.099 0.000 2.539 87 S HA -0.023 4.566 4.470 0.197 0.000 0.176 87 S C -1.738 173.032 174.600 0.283 0.000 0.829 87 S CA 0.156 58.473 58.200 0.196 0.000 0.990 87 S CB -0.107 63.202 63.200 0.183 0.000 1.717 87 S HN 0.088 8.449 8.310 0.085 0.000 0.519 88 I N 1.348 122.019 120.570 0.169 0.000 2.371 88 I HA 0.112 4.412 4.170 0.217 0.000 0.290 88 I C 0.013 176.231 176.117 0.168 0.000 1.028 88 I CA -0.035 61.368 61.300 0.172 0.000 1.345 88 I CB -0.519 37.518 38.000 0.062 0.000 1.407 88 I HN -0.271 7.988 8.210 0.081 0.000 0.501 89 F N 6.887 126.834 119.950 -0.005 0.000 2.772 89 F HA 0.310 4.834 4.527 -0.005 0.000 0.302 89 F C 0.300 176.096 175.800 -0.006 0.000 1.136 89 F CA 0.064 58.061 58.000 -0.005 0.000 1.322 89 F CB 0.540 39.537 39.000 -0.004 0.000 0.967 89 F HN 0.302 8.843 8.300 0.402 0.000 0.513 90 T N 0.000 114.617 114.554 0.106 0.000 3.816 90 T HA 0.000 4.382 4.350 0.054 0.000 0.228 90 T CA 0.000 62.135 62.100 0.058 0.000 1.349 90 T CB 0.000 68.905 68.868 0.062 0.000 0.612 90 T HN 0.000 8.216 8.240 0.088 0.077 0.658