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 2jz1_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSPLGQDVFL DYCQKLLEKF RYPWELMPLM YVILKDADAN IEEASRRIEE DATA SEQUENCE GQYVVNEYSR QHNLNIYDGG ELRNTTRQCG 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 3.967 3.960 0.012 0.000 0.244 1 G C 0.000 174.908 174.900 0.014 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 S N 2.031 117.738 115.700 0.012 0.000 2.357 2 S HA 0.188 4.665 4.470 0.012 0.000 0.221 2 S C -1.067 173.542 174.600 0.015 0.000 1.031 2 S CA 1.015 59.222 58.200 0.012 0.000 0.982 2 S CB -0.830 62.376 63.200 0.009 0.000 0.853 2 S HN -0.173 8.144 8.310 0.011 0.000 0.458 3 P HA 0.037 4.467 4.420 0.017 0.000 0.276 3 P C -1.234 176.082 177.300 0.026 0.000 1.264 3 P CA -0.257 62.854 63.100 0.019 0.000 0.769 3 P CB 0.188 31.898 31.700 0.017 0.000 0.840 4 L N 3.895 125.137 121.223 0.031 0.000 2.855 4 L HA 0.038 4.399 4.340 0.035 0.000 0.204 4 L C 1.335 178.237 176.870 0.054 0.000 1.206 4 L CA 0.005 54.869 54.840 0.040 0.000 0.942 4 L CB 0.095 42.179 42.059 0.042 0.000 1.832 4 L HN 0.005 8.253 8.230 0.029 0.000 0.522 5 G N -2.869 105.971 108.800 0.067 0.000 2.834 5 G HA2 -0.032 3.987 3.960 0.099 0.000 0.204 5 G HA3 -0.032 3.979 3.960 0.086 0.000 0.204 5 G C 0.943 175.923 174.900 0.133 0.000 1.176 5 G CA 0.593 45.749 45.100 0.094 0.000 0.818 5 G HN 0.030 8.356 8.290 0.060 0.000 0.638 6 Q N 0.683 120.553 119.800 0.117 0.000 2.062 6 Q HA -0.318 4.133 4.340 0.184 0.000 0.209 6 Q C 1.542 177.660 176.000 0.196 0.000 0.996 6 Q CA 3.642 59.538 55.803 0.155 0.000 0.859 6 Q CB -0.278 28.519 28.738 0.099 0.000 0.920 6 Q HN 0.326 8.647 8.270 0.085 0.000 0.415 7 D N -2.940 117.540 120.400 0.133 0.000 2.172 7 D HA -0.295 4.425 4.640 0.133 0.000 0.196 7 D C 2.306 178.673 176.300 0.111 0.000 0.999 7 D CA 3.231 57.301 54.000 0.117 0.000 0.856 7 D CB -0.883 39.961 40.800 0.073 0.000 0.934 7 D HN 0.338 8.770 8.370 0.103 0.000 0.453 8 V N -0.188 119.787 119.914 0.102 0.000 2.261 8 V HA -0.519 3.547 4.120 -0.089 0.000 0.246 8 V C 1.364 177.515 176.094 0.095 0.000 1.047 8 V CA 3.447 65.760 62.300 0.022 0.000 1.015 8 V CB -0.193 31.664 31.823 0.057 0.000 0.642 8 V HN -0.356 7.779 8.190 0.114 0.123 0.446 9 F N 0.364 120.398 119.950 0.140 0.000 2.147 9 F HA -0.453 4.296 4.527 0.370 0.000 0.301 9 F C 1.663 177.580 175.800 0.195 0.000 1.084 9 F CA 4.016 62.150 58.000 0.223 0.000 1.268 9 F CB 0.214 39.314 39.000 0.167 0.000 1.009 9 F HN -0.783 7.756 8.300 0.398 0.000 0.486 10 L N -4.029 117.383 121.223 0.316 0.000 2.156 10 L HA -0.401 4.098 4.340 0.266 0.000 0.208 10 L C 1.619 178.545 176.870 0.093 0.000 1.095 10 L CA 2.596 57.572 54.840 0.227 0.000 0.770 10 L CB -0.966 41.235 42.059 0.236 0.000 0.914 10 L HN -0.267 8.048 8.230 0.331 0.114 0.439 11 D N 0.592 120.991 120.400 -0.001 0.000 2.103 11 D HA -0.368 4.258 4.640 -0.023 0.000 0.190 11 D C 2.328 178.547 176.300 -0.135 0.000 0.997 11 D CA 3.871 57.803 54.000 -0.114 0.000 0.833 11 D CB -0.012 40.616 40.800 -0.286 0.000 0.961 11 D HN -0.416 7.844 8.370 0.012 0.117 0.447 12 Y N -1.478 118.785 120.300 -0.062 0.000 2.114 12 Y HA -0.378 4.135 4.550 -0.062 0.000 0.282 12 Y C 2.594 178.438 175.900 -0.094 0.000 1.165 12 Y CA 3.321 61.354 58.100 -0.112 0.000 1.148 12 Y CB -0.735 37.579 38.460 -0.243 0.000 0.972 12 Y HN -0.497 7.530 8.280 -0.422 0.000 0.504 13 C N -1.536 117.784 119.300 0.033 0.000 2.413 13 C HA -0.567 3.892 4.460 -0.000 0.000 0.276 13 C C 1.733 176.774 174.990 0.084 0.000 1.248 13 C CA 5.184 64.218 59.018 0.026 0.000 1.742 13 C CB -0.438 27.321 27.740 0.033 0.000 2.017 13 C HN -0.478 7.682 8.230 -0.008 0.064 0.481 14 Q N -0.720 119.145 119.800 0.108 0.000 2.173 14 Q HA -0.454 4.015 4.340 0.215 0.000 0.208 14 Q C 1.617 177.702 176.000 0.142 0.000 0.989 14 Q CA 3.426 59.325 55.803 0.160 0.000 0.872 14 Q CB -0.293 28.535 28.738 0.150 0.000 0.909 14 Q HN 0.494 8.623 8.270 0.091 0.195 0.420 15 K N -0.570 119.901 120.400 0.117 0.000 1.991 15 K HA -0.259 4.310 4.320 0.114 -0.181 0.207 15 K C 2.340 179.043 176.600 0.172 0.000 1.045 15 K CA 2.980 59.343 56.287 0.126 0.000 0.937 15 K CB -0.291 32.280 32.500 0.118 0.000 0.720 15 K HN -0.498 7.685 8.250 0.100 0.127 0.438 16 L N -0.739 120.586 121.223 0.171 0.000 2.270 16 L HA -0.319 4.224 4.340 0.338 0.000 0.217 16 L C 2.237 179.292 176.870 0.309 0.000 1.107 16 L CA 3.085 58.064 54.840 0.231 0.000 0.772 16 L CB -0.358 41.752 42.059 0.086 0.000 0.902 16 L HN -0.464 7.846 8.230 0.135 0.000 0.439 17 L N -0.773 120.595 121.223 0.241 0.000 2.071 17 L HA -0.239 4.332 4.340 0.385 0.000 0.201 17 L C 1.070 178.100 176.870 0.265 0.000 1.076 17 L CA 3.234 58.246 54.840 0.286 0.000 0.755 17 L CB 0.075 42.264 42.059 0.216 0.000 0.915 17 L HN 0.047 8.224 8.230 0.187 0.165 0.445 18 E N -0.774 119.545 120.200 0.198 0.000 2.153 18 E HA -0.448 3.980 4.350 0.130 0.000 0.194 18 E C 2.225 178.881 176.600 0.093 0.000 0.988 18 E CA 2.993 59.474 56.400 0.134 0.000 0.811 18 E CB -0.546 29.218 29.700 0.106 0.000 0.746 18 E HN -0.214 8.260 8.360 0.190 0.000 0.466 19 K N -1.271 119.204 120.400 0.126 0.000 2.002 19 K HA -0.263 4.033 4.320 -0.040 0.000 0.209 19 K C 2.613 179.141 176.600 -0.120 0.000 1.048 19 K CA 2.773 59.070 56.287 0.016 0.000 0.930 19 K CB 0.082 32.632 32.500 0.083 0.000 0.714 19 K HN 0.176 8.518 8.250 0.183 0.018 0.438 20 F N -4.397 115.498 119.950 -0.093 0.000 2.804 20 F HA -0.041 4.335 4.527 -0.252 0.000 0.303 20 F C -1.035 174.502 175.800 -0.439 0.000 1.154 20 F CA 0.311 58.122 58.000 -0.316 0.000 1.401 20 F CB 0.091 38.823 39.000 -0.446 0.000 1.106 20 F HN -0.836 7.781 8.300 0.529 0.000 0.568 21 R N -5.704 114.760 120.500 -0.059 0.000 3.516 21 R HA -0.431 3.979 4.340 0.034 -0.049 0.271 21 R C -0.769 175.523 176.300 -0.012 0.000 1.098 21 R CA 0.723 56.804 56.100 -0.033 0.000 0.732 21 R CB -3.207 27.052 30.300 -0.070 0.000 1.152 21 R HN -0.532 7.576 8.270 0.016 0.172 0.455 22 Y N -0.249 120.142 120.300 0.152 0.000 2.301 22 Y HA 0.085 4.697 4.550 0.104 0.000 0.328 22 Y C -1.228 174.738 175.900 0.110 0.000 1.242 22 Y CA -1.727 56.441 58.100 0.113 0.000 1.323 22 Y CB 0.308 38.817 38.460 0.081 0.000 1.266 22 Y HN -0.237 8.144 8.280 0.185 0.010 0.527 23 P HA -0.054 4.500 4.420 0.223 0.000 0.274 23 P C -0.065 177.384 177.300 0.248 0.000 1.264 23 P CA -0.800 62.439 63.100 0.230 0.000 0.795 23 P CB 0.873 32.679 31.700 0.177 0.000 1.064 24 W N -0.075 121.271 121.300 0.076 0.000 2.800 24 W HA -0.127 4.575 4.660 0.069 0.000 0.249 24 W C 0.473 177.016 176.519 0.041 0.000 1.294 24 W CA 2.136 59.516 57.345 0.059 0.000 1.402 24 W CB 0.349 29.836 29.460 0.045 0.000 1.126 24 W HN 0.266 8.671 8.180 0.375 0.000 0.652 25 E N -0.862 119.337 120.200 -0.002 0.000 2.427 25 E HA -0.151 4.110 4.350 -0.150 0.000 0.196 25 E C 0.108 176.593 176.600 -0.192 0.000 1.028 25 E CA 1.590 57.928 56.400 -0.103 0.000 0.864 25 E CB -0.580 29.123 29.700 0.006 0.000 0.813 25 E HN 0.025 8.414 8.360 0.126 0.047 0.514 26 L N -0.513 120.596 121.223 -0.190 0.000 2.783 26 L HA 0.198 4.411 4.340 -0.212 0.000 0.236 26 L C 0.473 177.180 176.870 -0.271 0.000 1.225 26 L CA -1.229 53.473 54.840 -0.230 0.000 1.026 26 L CB -0.515 41.376 42.059 -0.281 0.000 1.314 26 L HN -0.802 7.309 8.230 -0.123 0.045 0.489 27 M N 1.167 120.534 119.600 -0.387 0.000 2.200 27 M HA -0.062 4.237 4.480 -0.301 0.000 0.265 27 M C -0.762 175.425 176.300 -0.189 0.000 1.066 27 M CA 3.425 58.491 55.300 -0.391 0.000 1.127 27 M CB -2.776 29.360 32.600 -0.772 0.000 1.379 27 M HN -0.676 7.236 8.290 -0.480 0.090 0.420 28 P HA -0.153 4.213 4.420 -0.091 0.000 0.219 28 P C 1.341 178.644 177.300 0.004 0.000 1.146 28 P CA 2.552 65.597 63.100 -0.091 0.000 0.808 28 P CB -0.821 30.801 31.700 -0.129 0.000 0.779 29 L N -3.403 117.776 121.223 -0.073 0.000 2.102 29 L HA -0.160 4.157 4.340 -0.038 0.000 0.202 29 L C 1.902 178.740 176.870 -0.053 0.000 1.076 29 L CA 2.705 57.497 54.840 -0.080 0.000 0.761 29 L CB -0.428 41.519 42.059 -0.186 0.000 0.921 29 L HN -1.008 7.108 8.230 -0.137 0.032 0.444 30 M N -2.685 116.866 119.600 -0.082 0.000 2.346 30 M HA -0.412 4.005 4.480 -0.105 0.000 0.263 30 M C 2.507 178.825 176.300 0.029 0.000 1.064 30 M CA 2.525 57.790 55.300 -0.059 0.000 1.083 30 M CB -1.301 31.270 32.600 -0.049 0.000 1.399 30 M HN -0.693 7.521 8.290 -0.126 0.000 0.435 31 Y N 1.589 121.892 120.300 0.003 0.000 2.153 31 Y HA -0.222 4.517 4.550 0.314 0.000 0.289 31 Y C 2.025 178.052 175.900 0.212 0.000 1.127 31 Y CA 3.903 62.116 58.100 0.189 0.000 1.131 31 Y CB 0.036 38.575 38.460 0.132 0.000 0.995 31 Y HN -0.294 7.953 8.280 0.181 0.142 0.505 32 V N -0.129 119.903 119.914 0.198 0.000 2.295 32 V HA -0.536 3.589 4.120 0.008 0.000 0.246 32 V C 1.736 177.817 176.094 -0.020 0.000 1.049 32 V CA 4.321 66.659 62.300 0.063 0.000 1.024 32 V CB -0.349 31.528 31.823 0.090 0.000 0.648 32 V HN -0.651 7.712 8.190 0.288 0.000 0.447 33 I N -0.469 120.082 120.570 -0.032 0.000 2.068 33 I HA -0.633 3.503 4.170 -0.057 0.000 0.238 33 I C 2.139 178.212 176.117 -0.074 0.000 1.046 33 I CA 4.417 65.678 61.300 -0.064 0.000 1.306 33 I CB -0.470 37.471 38.000 -0.097 0.000 1.023 33 I HN 0.001 8.199 8.210 -0.020 0.000 0.399 34 L N -1.467 119.691 121.223 -0.108 0.000 2.081 34 L HA -0.386 3.853 4.340 -0.169 0.000 0.212 34 L C 1.923 178.786 176.870 -0.012 0.000 1.080 34 L CA 3.081 57.819 54.840 -0.171 0.000 0.754 34 L CB -1.223 40.557 42.059 -0.466 0.000 0.893 34 L HN -0.448 7.715 8.230 -0.112 0.000 0.433 35 K N -1.125 119.329 120.400 0.091 0.000 2.147 35 K HA -0.336 4.092 4.320 0.180 0.000 0.205 35 K C 2.744 179.339 176.600 -0.008 0.000 1.049 35 K CA 3.159 59.478 56.287 0.054 0.000 0.936 35 K CB -0.456 31.936 32.500 -0.179 0.000 0.722 35 K HN -0.202 7.953 8.250 0.016 0.105 0.446 36 D N -1.422 118.962 120.400 -0.026 0.000 2.240 36 D HA -0.025 4.599 4.640 -0.026 0.000 0.206 36 D C 1.249 177.529 176.300 -0.033 0.000 0.963 36 D CA 2.392 56.375 54.000 -0.029 0.000 0.863 36 D CB 0.649 41.431 40.800 -0.031 0.000 0.973 36 D HN -0.145 8.078 8.370 -0.032 0.127 0.501 37 A N -0.299 122.494 122.820 -0.046 0.000 2.543 37 A HA 0.145 4.437 4.320 -0.046 0.000 0.258 37 A C -1.149 176.396 177.584 -0.065 0.000 1.391 37 A CA -0.674 51.329 52.037 -0.056 0.000 1.066 37 A CB -0.941 18.017 19.000 -0.071 0.000 0.972 37 A HN 0.112 8.051 8.150 -0.051 0.180 0.560 38 D N -2.488 117.885 120.400 -0.044 0.000 3.059 38 D HA -0.433 4.197 4.640 -0.017 0.000 0.222 38 D C -0.601 175.651 176.300 -0.081 0.000 1.185 38 D CA 1.497 55.472 54.000 -0.043 0.000 0.904 38 D CB -0.323 40.446 40.800 -0.052 0.000 1.122 38 D HN -0.532 7.708 8.370 -0.031 0.111 0.410 39 A N -7.933 114.820 122.820 -0.112 0.000 2.979 39 A HA -0.551 3.551 4.320 -0.320 0.026 0.260 39 A C -1.586 175.784 177.584 -0.358 0.000 1.282 39 A CA 1.359 53.231 52.037 -0.276 0.000 0.971 39 A CB -0.867 17.968 19.000 -0.276 0.000 1.124 39 A HN 0.347 8.305 8.150 -0.081 0.143 0.826 40 N N -1.245 117.316 118.700 -0.231 0.000 2.448 40 N HA -0.035 4.531 4.740 -0.291 0.000 0.250 40 N C 0.818 176.232 175.510 -0.159 0.000 1.136 40 N CA -0.910 52.013 53.050 -0.212 0.000 0.953 40 N CB 0.210 38.619 38.487 -0.129 0.000 1.251 40 N HN 0.053 8.152 8.380 -0.163 0.183 0.502 41 I N 5.024 125.490 120.570 -0.173 0.000 2.145 41 I HA -0.631 3.503 4.170 -0.060 0.000 0.244 41 I C 1.169 177.275 176.117 -0.018 0.000 1.075 41 I CA 4.439 65.701 61.300 -0.064 0.000 1.332 41 I CB -0.103 37.895 38.000 -0.003 0.000 1.033 41 I HN -0.268 7.780 8.210 -0.271 0.000 0.410 42 E N -2.083 118.101 120.200 -0.026 0.000 2.219 42 E HA -0.405 3.953 4.350 0.014 0.000 0.198 42 E C 1.581 178.176 176.600 -0.008 0.000 0.998 42 E CA 2.893 59.289 56.400 -0.007 0.000 0.818 42 E CB -0.821 28.869 29.700 -0.017 0.000 0.741 42 E HN 0.249 8.580 8.360 -0.049 -0.001 0.477 43 E N -1.408 118.775 120.200 -0.029 0.000 2.057 43 E HA -0.075 4.265 4.350 -0.017 0.000 0.190 43 E C 1.490 178.080 176.600 -0.017 0.000 0.969 43 E CA 1.893 58.278 56.400 -0.026 0.000 0.812 43 E CB 0.215 29.889 29.700 -0.043 0.000 0.777 43 E HN -0.118 8.048 8.360 -0.051 0.164 0.455 44 A N -0.626 122.174 122.820 -0.034 0.000 1.883 44 A HA -0.337 3.958 4.320 -0.042 0.000 0.217 44 A C 1.698 179.288 177.584 0.010 0.000 1.186 44 A CA 3.434 55.450 52.037 -0.036 0.000 0.624 44 A CB -0.596 18.361 19.000 -0.071 0.000 0.822 44 A HN 0.367 8.374 8.150 -0.055 0.110 0.444 45 S N -2.860 112.884 115.700 0.073 0.000 2.419 45 S HA -0.390 4.264 4.470 0.308 0.000 0.235 45 S C 1.844 176.566 174.600 0.202 0.000 1.019 45 S CA 3.166 61.503 58.200 0.229 0.000 0.982 45 S CB -0.094 63.253 63.200 0.246 0.000 0.789 45 S HN 0.475 8.694 8.310 0.051 0.122 0.490 46 R N -0.488 120.069 120.500 0.096 0.000 2.193 46 R HA -0.124 4.264 4.340 0.079 0.000 0.213 46 R C 2.337 178.670 176.300 0.055 0.000 1.055 46 R CA 1.627 57.767 56.100 0.065 0.000 0.995 46 R CB -0.681 29.633 30.300 0.023 0.000 0.893 46 R HN -0.604 7.567 8.270 0.062 0.136 0.459 47 R N 0.169 120.693 120.500 0.040 0.000 2.052 47 R HA -0.159 4.189 4.340 0.014 0.000 0.224 47 R C 2.188 178.509 176.300 0.035 0.000 1.149 47 R CA 3.001 59.111 56.100 0.017 0.000 0.962 47 R CB 0.238 30.529 30.300 -0.015 0.000 0.856 47 R HN -0.214 7.895 8.270 0.034 0.181 0.433 48 I N -0.396 120.178 120.570 0.007 0.000 2.087 48 I HA -0.641 3.506 4.170 -0.039 0.000 0.240 48 I C 1.842 178.062 176.117 0.171 0.000 1.054 48 I CA 4.308 65.599 61.300 -0.015 0.000 1.311 48 I CB -0.678 37.101 38.000 -0.368 0.000 1.024 48 I HN -0.146 8.050 8.210 -0.023 0.000 0.402 49 E N -1.400 118.981 120.200 0.302 0.000 2.021 49 E HA -0.507 4.043 4.350 0.333 0.000 0.200 49 E C 2.079 178.791 176.600 0.187 0.000 1.015 49 E CA 3.449 60.014 56.400 0.274 0.000 0.824 49 E CB -0.562 29.258 29.700 0.199 0.000 0.762 49 E HN -0.530 8.040 8.360 0.349 0.000 0.454 50 E N -0.973 119.296 120.200 0.115 0.000 2.273 50 E HA -0.318 4.050 4.350 0.029 0.000 0.198 50 E C 2.506 179.195 176.600 0.148 0.000 1.002 50 E CA 2.121 58.566 56.400 0.075 0.000 0.828 50 E CB -0.327 29.380 29.700 0.012 0.000 0.747 50 E HN -0.468 7.952 8.360 0.100 0.000 0.491 51 G N -0.792 108.087 108.800 0.132 0.000 2.439 51 G HA2 -0.205 3.815 3.960 0.100 0.000 0.212 51 G HA3 -0.205 3.808 3.960 0.077 -0.007 0.212 51 G C 1.262 176.250 174.900 0.147 0.000 1.199 51 G CA 1.321 46.489 45.100 0.113 0.000 0.807 51 G HN 0.007 8.230 8.290 0.126 0.142 0.537 52 Q N 2.036 121.941 119.800 0.174 0.000 2.096 52 Q HA -0.407 4.013 4.340 0.133 0.000 0.208 52 Q C 2.321 178.408 176.000 0.145 0.000 0.993 52 Q CA 3.245 59.146 55.803 0.163 0.000 0.862 52 Q CB -0.391 28.469 28.738 0.203 0.000 0.915 52 Q HN 0.691 8.904 8.270 0.191 0.172 0.416 53 Y N 0.510 120.844 120.300 0.057 0.000 2.165 53 Y HA -0.407 4.159 4.550 0.027 0.000 0.286 53 Y C 1.527 177.448 175.900 0.036 0.000 1.155 53 Y CA 3.764 61.886 58.100 0.036 0.000 1.164 53 Y CB -0.306 38.173 38.460 0.032 0.000 0.978 53 Y HN 0.448 8.803 8.280 0.305 0.107 0.513 54 V N -1.302 118.762 119.914 0.250 0.000 2.216 54 V HA -0.520 3.667 4.120 0.112 0.000 0.243 54 V C 2.033 178.134 176.094 0.011 0.000 1.044 54 V CA 4.283 66.657 62.300 0.122 0.000 0.995 54 V CB -0.721 31.188 31.823 0.143 0.000 0.633 54 V HN -0.865 7.435 8.190 0.346 0.097 0.446 55 V N 0.407 120.343 119.914 0.037 0.000 2.231 55 V HA -0.597 3.569 4.120 0.077 0.000 0.250 55 V C 1.922 178.022 176.094 0.010 0.000 1.058 55 V CA 5.158 67.486 62.300 0.046 0.000 1.022 55 V CB -0.591 31.258 31.823 0.043 0.000 0.640 55 V HN 0.099 8.325 8.190 0.059 0.000 0.445 56 N N -2.186 116.486 118.700 -0.047 0.000 2.104 56 N HA -0.383 4.299 4.740 -0.097 0.000 0.190 56 N C 2.126 177.524 175.510 -0.187 0.000 1.024 56 N CA 3.291 56.274 53.050 -0.113 0.000 0.853 56 N CB -0.102 38.317 38.487 -0.113 0.000 1.008 56 N HN -0.060 8.307 8.380 -0.021 0.000 0.424 57 E N -0.310 119.722 120.200 -0.281 0.000 2.072 57 E HA -0.282 3.884 4.350 -0.307 0.000 0.190 57 E C 2.118 178.607 176.600 -0.185 0.000 0.982 57 E CA 2.401 58.602 56.400 -0.332 0.000 0.803 57 E CB -0.013 29.303 29.700 -0.640 0.000 0.755 57 E HN -0.158 7.823 8.360 -0.318 0.188 0.453 58 Y N 1.056 121.223 120.300 -0.221 0.000 2.040 58 Y HA -0.513 3.926 4.550 -0.186 0.000 0.275 58 Y C 2.509 178.232 175.900 -0.296 0.000 1.171 58 Y CA 3.360 61.331 58.100 -0.214 0.000 1.123 58 Y CB -0.091 38.264 38.460 -0.175 0.000 0.963 58 Y HN 0.670 8.829 8.280 0.004 0.124 0.493 59 S N -0.146 115.247 115.700 -0.512 0.000 2.351 59 S HA -0.419 3.482 4.470 -0.948 0.000 0.220 59 S C 1.908 176.263 174.600 -0.409 0.000 1.035 59 S CA 4.238 62.090 58.200 -0.580 0.000 1.031 59 S CB -0.560 62.486 63.200 -0.255 0.000 0.928 59 S HN -0.573 7.645 8.310 -0.155 0.000 0.433 60 R N -0.983 119.356 120.500 -0.268 0.000 2.332 60 R HA -0.352 3.899 4.340 -0.149 0.000 0.239 60 R C 1.972 178.180 176.300 -0.152 0.000 1.160 60 R CA 2.496 58.487 56.100 -0.182 0.000 1.020 60 R CB -0.569 29.634 30.300 -0.163 0.000 0.859 60 R HN -0.776 7.346 8.270 -0.247 0.000 0.478 61 Q N -1.897 117.771 119.800 -0.221 0.000 2.137 61 Q HA -0.157 4.160 4.340 -0.039 0.000 0.198 61 Q C 1.480 177.537 176.000 0.095 0.000 0.960 61 Q CA 2.162 57.915 55.803 -0.082 0.000 0.847 61 Q CB 0.045 28.718 28.738 -0.109 0.000 0.915 61 Q HN -0.414 7.417 8.270 -0.360 0.222 0.448 62 H N -2.660 116.268 119.070 -0.236 0.000 2.539 62 H HA 0.128 4.609 4.556 -0.125 0.000 0.267 62 H C -1.022 174.237 175.328 -0.115 0.000 0.982 62 H CA -0.763 55.184 56.048 -0.170 0.000 1.146 62 H CB -0.572 29.062 29.762 -0.213 0.000 1.382 62 H HN -0.242 7.731 8.280 -0.342 0.102 0.577 63 N N -3.286 115.419 118.700 0.008 0.000 2.708 63 N HA -0.360 4.366 4.740 -0.025 0.000 0.251 63 N C -0.333 175.177 175.510 0.001 0.000 1.123 63 N CA 1.337 54.383 53.050 -0.007 0.000 0.739 63 N CB -0.886 37.602 38.487 0.001 0.000 1.113 63 N HN -0.638 7.514 8.380 -0.028 0.211 0.561 64 L N -1.759 119.460 121.223 -0.006 0.000 2.583 64 L HA 0.012 4.366 4.340 0.024 0.000 0.239 64 L C -1.338 175.542 176.870 0.017 0.000 1.347 64 L CA -0.060 54.786 54.840 0.010 0.000 1.246 64 L CB -2.117 39.947 42.059 0.008 0.000 1.496 64 L HN -0.579 7.592 8.230 -0.030 0.041 0.413 65 N N 1.094 119.818 118.700 0.039 0.000 2.558 65 N HA 0.205 5.046 4.740 0.169 0.000 0.285 65 N C -0.699 174.916 175.510 0.174 0.000 1.112 65 N CA -0.181 52.935 53.050 0.110 0.000 0.857 65 N CB 2.121 40.604 38.487 -0.008 0.000 1.376 65 N HN -0.512 7.819 8.380 0.031 0.067 0.526 66 I N 2.269 122.964 120.570 0.209 0.000 3.826 66 I HA 0.045 4.267 4.170 0.087 0.000 0.319 66 I C -0.451 175.734 176.117 0.114 0.000 1.394 66 I CA -0.898 60.469 61.300 0.113 0.000 1.197 66 I CB -1.019 37.004 38.000 0.038 0.000 1.096 66 I HN 0.115 8.463 8.210 0.230 0.000 0.409 67 Y N 1.706 122.001 120.300 -0.009 0.000 2.220 67 Y HA -0.070 4.477 4.550 -0.005 0.000 0.347 67 Y C 1.547 177.443 175.900 -0.007 0.000 1.311 67 Y CA -0.102 57.993 58.100 -0.007 0.000 1.593 67 Y CB 0.591 39.046 38.460 -0.009 0.000 1.419 67 Y HN -0.580 7.897 8.280 0.516 0.112 0.614 68 D N 1.151 121.633 120.400 0.137 0.000 2.977 68 D HA -0.006 4.661 4.640 0.045 0.000 0.241 68 D C 0.410 176.757 176.300 0.078 0.000 1.206 68 D CA 0.163 54.206 54.000 0.071 0.000 0.902 68 D CB -2.523 38.302 40.800 0.042 0.000 1.131 68 D HN 0.335 8.798 8.370 0.154 0.000 0.447 69 G N -0.679 108.174 108.800 0.089 0.000 2.491 69 G HA2 -0.303 3.687 3.960 0.050 0.000 0.218 69 G HA3 -0.303 3.684 3.960 0.045 0.000 0.218 69 G C 0.202 175.122 174.900 0.033 0.000 1.180 69 G CA 1.449 46.581 45.100 0.053 0.000 0.774 69 G HN -0.018 8.236 8.290 0.114 0.105 0.562 70 G N 1.101 109.919 108.800 0.029 0.000 4.026 70 G HA2 -0.538 3.432 3.960 0.017 0.000 0.309 70 G HA3 -0.538 3.433 3.960 0.018 0.000 0.309 70 G C -0.561 174.347 174.900 0.014 0.000 1.411 70 G CA 0.073 45.185 45.100 0.019 0.000 1.037 70 G HN -0.051 8.259 8.290 0.033 0.000 0.687 71 E N 5.382 125.589 120.200 0.012 0.000 2.238 71 E HA -0.060 4.294 4.350 0.007 0.000 0.264 71 E C -0.972 175.632 176.600 0.007 0.000 1.136 71 E CA 0.179 56.584 56.400 0.008 0.000 0.929 71 E CB 0.063 29.767 29.700 0.007 0.000 1.010 71 E HN -0.091 8.276 8.360 0.013 0.000 0.440 72 L N 6.644 127.871 121.223 0.006 0.000 2.555 72 L HA 0.304 4.645 4.340 0.001 0.000 0.264 72 L C -1.244 175.627 176.870 0.002 0.000 0.972 72 L CA -0.013 54.828 54.840 0.003 0.000 0.876 72 L CB 0.956 43.018 42.059 0.005 0.000 1.216 72 L HN 0.290 8.523 8.230 0.006 0.000 0.415 73 R N 1.927 122.428 120.500 0.002 0.000 3.014 73 R HA 0.397 4.737 4.340 0.001 0.000 0.262 73 R C -1.947 174.354 176.300 0.002 0.000 1.066 73 R CA -1.272 54.829 56.100 0.002 0.000 0.939 73 R CB 1.739 32.041 30.300 0.003 0.000 1.372 73 R HN 0.255 8.525 8.270 0.001 0.000 0.431 74 N N -1.091 117.611 118.700 0.002 0.000 3.039 74 N HA 0.194 4.937 4.740 0.004 0.000 0.257 74 N C -0.996 174.517 175.510 0.004 0.000 1.497 74 N CA -0.632 52.420 53.050 0.003 0.000 0.861 74 N CB 1.873 40.362 38.487 0.003 0.000 1.479 74 N HN -0.028 8.354 8.380 0.002 0.000 0.547 75 T N -3.806 110.751 114.554 0.005 0.000 13.879 75 T HA -0.356 3.997 4.350 0.005 0.000 0.418 75 T C -0.358 174.344 174.700 0.004 0.000 1.442 75 T CA 1.708 63.810 62.100 0.005 0.000 2.336 75 T CB -0.447 68.423 68.868 0.004 0.000 2.768 75 T HN -0.127 8.116 8.240 0.006 0.000 0.395 76 T N 2.517 117.073 114.554 0.004 0.000 3.311 76 T HA -0.077 4.275 4.350 0.004 0.000 0.202 76 T C -0.978 173.724 174.700 0.003 0.000 0.880 76 T CA -0.124 61.978 62.100 0.003 0.000 2.029 76 T CB 0.838 69.708 68.868 0.003 0.000 1.693 76 T HN -0.068 8.174 8.240 0.003 0.000 0.438 77 R N -0.089 120.412 120.500 0.003 0.000 2.647 77 R HA 0.073 4.415 4.340 0.003 0.000 0.260 77 R C 0.008 176.310 176.300 0.002 0.000 1.154 77 R CA -0.260 55.842 56.100 0.003 0.000 1.029 77 R CB 1.284 31.586 30.300 0.003 0.000 1.262 77 R HN -0.305 7.966 8.270 0.003 0.000 0.437 78 Q N 5.103 124.904 119.800 0.002 0.000 1.900 78 Q HA -0.223 4.118 4.340 0.002 0.000 0.219 78 Q C 0.223 176.224 176.000 0.002 0.000 1.012 78 Q CA 2.702 58.506 55.803 0.002 0.000 0.876 78 Q CB 0.229 28.968 28.738 0.002 0.000 0.952 78 Q HN 0.523 8.795 8.270 0.002 0.000 0.419 79 C N -7.595 111.706 119.300 0.002 0.000 5.325 79 C HA 0.150 4.611 4.460 0.002 0.000 0.443 79 C C 0.141 175.132 174.990 0.002 0.000 1.221 79 C CA -0.487 58.532 59.018 0.002 0.000 2.364 79 C CB 1.288 29.028 27.740 0.001 0.000 2.902 79 C HN -0.231 8.001 8.230 0.002 0.000 0.470 80 G N 0.000 108.801 108.800 0.002 0.000 5.446 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 80 G CA 0.000 45.102 45.100 0.002 0.000 0.502 80 G HN 0.000 8.291 8.290 0.002 0.000 0.925