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 1bqx_1_A DATA FIRST_RESID 1 DATA SEQUENCE AYVITEPCIG TKCASCVEVC PVDCIHEGED QYYIDPDVCI DCGACEAVCP DATA SEQUENCE VSAIYHEDFV PEEWKSYIQK NRDFFKK 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 A HA 0.000 4.468 4.320 0.246 0.000 0.000 1 A C 0.000 177.494 177.584 -0.150 0.000 0.000 1 A CA 0.000 52.067 52.037 0.049 0.000 0.000 1 A CB 0.000 19.009 19.000 0.016 0.000 0.000 2 Y N -0.857 119.408 120.300 -0.059 0.000 2.342 2 Y HA 0.358 5.002 4.550 -0.091 -0.149 0.334 2 Y C -0.565 175.286 175.900 -0.081 0.000 1.067 2 Y CA 0.088 58.147 58.100 -0.068 0.000 1.128 2 Y CB 1.988 40.425 38.460 -0.037 0.000 1.200 2 Y HN -0.341 8.136 8.280 0.328 0.000 0.464 3 V N 1.642 121.558 119.914 0.004 0.000 2.841 3 V HA 0.233 4.358 4.120 0.008 0.000 0.310 3 V C -1.144 174.907 176.094 -0.073 0.000 1.090 3 V CA -1.619 60.674 62.300 -0.012 0.000 0.930 3 V CB 3.894 35.722 31.823 0.008 0.000 1.014 3 V HN 0.946 8.989 8.190 -0.060 0.111 0.425 4 I N 0.715 121.201 120.570 -0.142 0.000 3.327 4 I HA -0.001 4.014 4.170 -0.257 0.000 0.280 4 I C -0.656 175.246 176.117 -0.357 0.000 1.207 4 I CA -0.013 61.124 61.300 -0.272 0.000 1.280 4 I CB 0.835 38.613 38.000 -0.369 0.000 1.417 4 I HN 0.533 8.670 8.210 -0.121 0.000 0.639 5 T N -2.605 111.592 114.554 -0.594 0.000 3.095 5 T HA 0.127 3.775 4.350 -1.171 0.000 0.131 5 T C -1.132 172.608 174.700 -1.599 0.000 0.848 5 T CA -0.489 60.976 62.100 -1.059 0.000 0.773 5 T CB 1.596 70.000 68.868 -0.774 0.000 1.791 5 T HN -0.166 7.743 8.240 -0.551 0.000 0.311 6 E N 0.722 120.107 120.200 -1.358 0.000 2.713 6 E HA 0.357 4.208 4.350 -0.833 0.000 0.201 6 E C -1.664 174.627 176.600 -0.515 0.000 0.935 6 E CA 1.349 57.134 56.400 -1.026 0.000 1.273 6 E CB 0.687 29.592 29.700 -1.324 0.000 1.221 6 E HN 0.210 7.780 8.360 -1.317 0.000 0.547 7 P HA 0.043 4.405 4.420 -0.097 0.000 0.271 7 P C -1.549 175.657 177.300 -0.157 0.000 1.535 7 P CA 0.803 63.812 63.100 -0.151 0.000 0.820 7 P CB -1.551 30.143 31.700 -0.011 0.000 1.606 8 C N -2.306 116.853 119.300 -0.236 0.000 2.937 8 C HA 0.141 4.513 4.460 -0.146 0.000 0.426 8 C C -0.279 174.616 174.990 -0.158 0.000 1.321 8 C CA -1.163 57.733 59.018 -0.203 0.000 2.082 8 C CB 1.656 29.223 27.740 -0.289 0.000 2.834 8 C HN -0.247 7.629 8.230 -0.327 0.158 0.593 9 I N 2.695 123.162 120.570 -0.171 0.000 2.752 9 I HA -0.309 3.901 4.170 -0.083 -0.089 0.289 9 I C -0.169 175.921 176.117 -0.046 0.000 1.197 9 I CA 1.898 63.143 61.300 -0.092 0.000 1.432 9 I CB 0.119 38.078 38.000 -0.069 0.000 1.359 9 I HN -0.404 7.670 8.210 -0.226 0.000 0.571 10 G N 7.094 115.884 108.800 -0.018 0.000 3.678 10 G HA2 -0.029 3.932 3.960 0.002 0.000 0.235 10 G HA3 -0.029 3.925 3.960 -0.010 0.000 0.235 10 G C -1.529 173.377 174.900 0.009 0.000 3.905 10 G CA -0.072 45.026 45.100 -0.004 0.000 0.513 10 G HN 0.711 9.430 8.290 -0.010 -0.435 0.266 11 T N 1.012 115.575 114.554 0.016 0.000 2.418 11 T HA -0.519 3.962 4.350 0.022 -0.118 0.513 11 T C -0.006 174.710 174.700 0.027 0.000 0.816 11 T CA 1.666 63.778 62.100 0.021 0.000 3.342 11 T CB -0.655 68.225 68.868 0.020 0.000 1.249 11 T HN -0.186 8.450 8.240 0.016 -0.386 0.319 12 K N -1.887 118.534 120.400 0.036 0.000 3.315 12 K HA -0.509 3.852 4.320 0.069 0.000 0.270 12 K C -0.491 176.159 176.600 0.083 0.000 1.139 12 K CA 0.612 56.935 56.287 0.060 0.000 0.806 12 K CB -1.595 30.932 32.500 0.046 0.000 1.300 12 K HN 0.545 8.680 8.250 0.029 0.132 0.475 13 C N 1.056 120.416 119.300 0.101 0.000 2.727 13 C HA -0.142 4.341 4.460 0.038 0.000 0.401 13 C C -0.374 174.684 174.990 0.112 0.000 1.294 13 C CA 0.303 59.370 59.018 0.082 0.000 2.134 13 C CB 0.235 28.014 27.740 0.065 0.000 2.724 13 C HN 0.087 8.377 8.230 0.100 0.000 0.677 14 A N 6.336 129.154 122.820 -0.004 0.000 2.679 14 A HA 0.312 4.517 4.320 -0.192 0.000 0.288 14 A C -1.781 175.715 177.584 -0.148 0.000 1.160 14 A CA 0.338 52.320 52.037 -0.092 0.000 0.763 14 A CB 0.544 19.527 19.000 -0.028 0.000 1.270 14 A HN 0.378 8.514 8.150 -0.023 0.000 0.417 15 S N 2.059 117.615 115.700 -0.241 0.000 4.257 15 S HA 0.070 4.442 4.470 -0.163 0.000 0.208 15 S C 0.272 174.715 174.600 -0.262 0.000 1.152 15 S CA 0.779 58.859 58.200 -0.199 0.000 1.110 15 S CB 0.865 63.982 63.200 -0.138 0.000 1.434 15 S HN 0.198 8.280 8.310 -0.379 0.000 0.509 16 C N 3.249 122.356 119.300 -0.321 0.000 3.585 16 C HA 0.192 4.500 4.460 -0.253 0.000 0.575 16 C C 0.197 174.884 174.990 -0.505 0.000 1.068 16 C CA -0.762 58.056 59.018 -0.334 0.000 1.113 16 C CB -2.572 25.013 27.740 -0.257 0.000 1.381 16 C HN 0.225 8.271 8.230 -0.306 0.000 0.635 17 V N 2.586 122.237 119.914 -0.439 0.000 4.791 17 V HA 0.106 3.944 4.120 -0.469 0.000 0.158 17 V C 1.076 177.031 176.094 -0.232 0.000 1.013 17 V CA 0.041 62.089 62.300 -0.421 0.000 1.393 17 V CB 1.041 32.585 31.823 -0.464 0.000 2.056 17 V HN -0.157 7.760 8.190 -0.330 0.075 0.477 18 E N 0.465 120.560 120.200 -0.174 0.000 2.322 18 E HA -0.174 4.112 4.350 -0.107 0.000 0.195 18 E C -0.925 175.610 176.600 -0.109 0.000 1.198 18 E CA 1.518 57.847 56.400 -0.118 0.000 1.132 18 E CB -2.176 27.471 29.700 -0.090 0.000 1.213 18 E HN 0.151 8.403 8.360 -0.179 0.000 0.450 19 V N -0.862 118.976 119.914 -0.127 0.000 3.359 19 V HA 0.056 4.119 4.120 -0.095 0.000 0.245 19 V C -0.707 175.321 176.094 -0.110 0.000 1.247 19 V CA -0.274 61.958 62.300 -0.113 0.000 1.145 19 V CB 1.368 33.117 31.823 -0.124 0.000 0.906 19 V HN -0.176 7.787 8.190 -0.155 0.135 0.464 20 C N 3.602 122.827 119.300 -0.125 0.000 2.651 20 C HA 0.107 4.498 4.460 -0.116 0.000 0.410 20 C C -0.371 174.565 174.990 -0.090 0.000 1.372 20 C CA -1.926 57.023 59.018 -0.115 0.000 1.707 20 C CB -1.401 26.259 27.740 -0.132 0.000 2.501 20 C HN -0.581 7.563 8.230 -0.144 0.000 0.598 21 P HA -0.182 4.205 4.420 -0.056 0.000 0.217 21 P C -1.119 176.150 177.300 -0.051 0.000 1.151 21 P CA 1.855 64.920 63.100 -0.059 0.000 0.849 21 P CB 0.069 31.737 31.700 -0.053 0.000 0.787 22 V N -6.635 113.245 119.914 -0.056 0.000 2.991 22 V HA 0.193 4.291 4.120 -0.036 0.000 0.355 22 V C -0.956 175.103 176.094 -0.058 0.000 1.384 22 V CA -1.776 60.497 62.300 -0.045 0.000 1.171 22 V CB -0.294 31.510 31.823 -0.031 0.000 1.190 22 V HN -0.809 7.310 8.190 -0.066 0.031 0.540 23 D N 2.032 122.383 120.400 -0.082 0.000 2.810 23 D HA -0.280 4.277 4.640 -0.138 0.000 0.224 23 D C -0.148 176.053 176.300 -0.165 0.000 1.222 23 D CA 1.593 55.526 54.000 -0.112 0.000 0.698 23 D CB -0.901 39.858 40.800 -0.067 0.000 0.961 23 D HN -0.355 7.874 8.370 -0.081 0.093 0.403 24 C N -4.130 115.037 119.300 -0.220 0.000 2.638 24 C HA 0.333 4.681 4.460 -0.186 0.000 0.282 24 C C -1.654 173.023 174.990 -0.523 0.000 1.473 24 C CA -3.311 55.543 59.018 -0.274 0.000 1.781 24 C CB 0.997 28.677 27.740 -0.099 0.000 2.780 24 C HN -0.530 7.590 8.230 -0.183 0.000 0.531 25 I N -1.009 119.177 120.570 -0.640 0.000 2.355 25 I HA 0.570 4.763 4.170 -0.230 -0.162 0.288 25 I C -0.923 174.914 176.117 -0.466 0.000 0.999 25 I CA -1.560 59.516 61.300 -0.372 0.000 1.163 25 I CB 0.602 38.504 38.000 -0.163 0.000 1.316 25 I HN -0.596 7.188 8.210 -0.582 0.077 0.454 26 H N 6.928 126.084 119.070 0.143 0.000 2.690 26 H HA 0.310 4.889 4.556 0.039 0.000 0.368 26 H C -1.271 173.956 175.328 -0.169 0.000 1.150 26 H CA -1.749 54.320 56.048 0.036 0.000 1.174 26 H CB 3.610 33.429 29.762 0.095 0.000 1.684 26 H HN 0.915 9.083 8.280 0.004 0.115 0.538 27 E N 1.883 121.935 120.200 -0.246 0.000 2.331 27 E HA 0.075 4.207 4.350 -0.635 -0.163 0.272 27 E C 0.478 177.020 176.600 -0.096 0.000 1.036 27 E CA 0.270 56.434 56.400 -0.394 0.000 0.864 27 E CB 0.862 30.306 29.700 -0.427 0.000 1.035 27 E HN 0.313 8.611 8.360 -0.104 0.000 0.408 28 G N 3.971 112.780 108.800 0.016 0.000 4.125 28 G HA2 0.040 4.058 3.960 0.096 0.000 0.301 28 G HA3 0.040 4.129 3.960 0.215 0.000 0.301 28 G C 0.133 175.096 174.900 0.104 0.000 1.273 28 G CA -0.265 44.899 45.100 0.107 0.000 1.095 28 G HN 0.741 9.045 8.290 0.022 0.000 0.582 29 E N 0.299 120.510 120.200 0.018 0.000 4.429 29 E HA -0.502 3.832 4.350 -0.026 0.000 0.185 29 E C 0.748 177.342 176.600 -0.010 0.000 1.272 29 E CA 2.994 59.394 56.400 0.001 0.000 2.340 29 E CB -1.448 28.269 29.700 0.028 0.000 1.837 29 E HN 0.358 8.599 8.360 -0.023 0.105 0.389 30 D N -0.885 119.533 120.400 0.029 0.000 2.194 30 D HA -0.078 4.575 4.640 0.021 0.000 0.204 30 D C -0.425 175.879 176.300 0.007 0.000 0.964 30 D CA 2.955 56.971 54.000 0.028 0.000 0.846 30 D CB 0.976 41.809 40.800 0.054 0.000 0.962 30 D HN -0.007 8.320 8.370 0.068 0.084 0.490 31 Q N -6.998 112.795 119.800 -0.013 0.000 2.462 31 Q HA 0.133 4.478 4.340 0.008 0.000 0.285 31 Q C -1.549 174.360 176.000 -0.151 0.000 1.035 31 Q CA -1.125 54.648 55.803 -0.050 0.000 0.799 31 Q CB 2.476 31.157 28.738 -0.096 0.000 1.452 31 Q HN -0.596 7.686 8.270 0.019 0.000 0.404 32 Y N 0.264 120.489 120.300 -0.125 0.000 2.314 32 Y HA 0.243 4.952 4.550 -0.014 -0.167 0.334 32 Y C 0.397 176.108 175.900 -0.315 0.000 1.266 32 Y CA 0.901 58.928 58.100 -0.123 0.000 1.391 32 Y CB 1.434 39.814 38.460 -0.133 0.000 1.306 32 Y HN 0.381 8.760 8.280 0.165 0.000 0.558 33 Y N 0.034 120.320 120.300 -0.023 0.000 2.331 33 Y HA 0.140 4.749 4.550 -0.034 -0.078 0.326 33 Y C -1.149 174.809 175.900 0.096 0.000 1.020 33 Y CA -0.826 57.254 58.100 -0.033 0.000 1.136 33 Y CB 3.074 41.350 38.460 -0.306 0.000 1.157 33 Y HN 0.945 9.195 8.280 0.127 0.106 0.444 34 I N 5.008 125.659 120.570 0.134 0.000 2.395 34 I HA 0.200 4.564 4.170 0.007 -0.189 0.289 34 I C -0.966 175.282 176.117 0.218 0.000 1.023 34 I CA -0.573 60.782 61.300 0.092 0.000 1.350 34 I CB 1.284 39.299 38.000 0.026 0.000 1.409 34 I HN -0.279 8.137 8.210 0.064 -0.168 0.507 35 D N 7.802 128.244 120.400 0.070 0.000 2.338 35 D HA 0.232 5.140 4.640 0.446 0.000 0.255 35 D C -0.288 176.082 176.300 0.117 0.000 1.237 35 D CA -2.679 51.391 54.000 0.116 0.000 0.883 35 D CB 1.716 42.409 40.800 -0.178 0.000 1.087 35 D HN 0.104 8.434 8.370 -0.066 0.000 0.485 36 P HA -0.063 4.399 4.420 0.071 0.000 0.218 36 P C -0.138 177.208 177.300 0.076 0.000 1.149 36 P CA 1.924 65.078 63.100 0.089 0.000 0.817 36 P CB 0.606 32.346 31.700 0.066 0.000 0.785 37 D N -3.233 117.225 120.400 0.097 0.000 2.317 37 D HA -0.055 4.624 4.640 0.065 0.000 0.211 37 D C 0.998 177.331 176.300 0.056 0.000 0.966 37 D CA 1.215 55.261 54.000 0.078 0.000 0.876 37 D CB 0.090 40.948 40.800 0.097 0.000 0.927 37 D HN 0.324 9.151 8.370 0.142 -0.373 0.519 38 V N -1.659 118.280 119.914 0.041 0.000 2.949 38 V HA -0.039 4.093 4.120 0.021 0.000 0.245 38 V C 0.678 176.780 176.094 0.014 0.000 1.086 38 V CA 0.354 62.664 62.300 0.017 0.000 1.097 38 V CB 1.154 32.971 31.823 -0.009 0.000 0.762 38 V HN -0.742 7.470 8.190 0.048 0.007 0.470 39 C N 2.572 121.885 119.300 0.020 0.000 2.590 39 C HA -0.114 4.344 4.460 -0.002 0.000 0.411 39 C C 1.247 176.263 174.990 0.043 0.000 1.420 39 C CA 0.925 59.958 59.018 0.024 0.000 1.643 39 C CB -0.767 27.002 27.740 0.048 0.000 2.528 39 C HN -0.180 8.067 8.230 0.028 0.000 0.606 40 I N 3.869 124.454 120.570 0.026 0.000 3.832 40 I HA 0.127 4.323 4.170 0.042 0.000 0.324 40 I C -1.406 174.742 176.117 0.051 0.000 1.447 40 I CA -0.981 60.338 61.300 0.032 0.000 1.242 40 I CB -1.502 36.503 38.000 0.009 0.000 1.212 40 I HN 0.237 8.449 8.210 0.003 0.000 0.415 41 D N -1.584 118.881 120.400 0.109 0.000 2.740 41 D HA -0.361 4.499 4.640 0.366 0.000 0.231 41 D C -0.097 176.238 176.300 0.058 0.000 1.194 41 D CA 1.546 55.662 54.000 0.195 0.000 0.673 41 D CB -1.774 39.147 40.800 0.202 0.000 0.995 41 D HN -0.582 7.758 8.370 0.121 0.103 0.411 42 C N -2.050 117.204 119.300 -0.077 0.000 2.576 42 C HA 0.187 4.566 4.460 -0.135 0.000 0.394 42 C C -1.151 173.539 174.990 -0.500 0.000 1.876 42 C CA -1.793 57.109 59.018 -0.194 0.000 1.858 42 C CB 1.836 29.495 27.740 -0.135 0.000 1.943 42 C HN -0.274 7.923 8.230 -0.056 0.000 0.479 43 G N -1.548 107.004 108.800 -0.412 0.000 4.530 43 G HA2 0.221 3.664 3.960 -0.861 0.000 0.284 43 G HA3 0.221 3.943 3.960 -0.395 0.000 0.284 43 G C -0.525 174.204 174.900 -0.284 0.000 1.008 43 G CA -0.008 44.791 45.100 -0.502 0.000 0.770 43 G HN 0.113 8.249 8.290 -0.257 0.000 0.424 44 A N 1.929 124.612 122.820 -0.228 0.000 1.855 44 A HA -0.025 4.217 4.320 -0.131 0.000 0.213 44 A C 1.049 178.540 177.584 -0.156 0.000 1.195 44 A CA 2.696 54.639 52.037 -0.158 0.000 0.610 44 A CB -0.073 18.847 19.000 -0.132 0.000 0.837 44 A HN -0.575 7.430 8.150 -0.242 0.000 0.444 45 C N -2.835 116.361 119.300 -0.172 0.000 2.398 45 C HA -0.431 3.936 4.460 -0.155 0.000 0.276 45 C C 1.263 176.163 174.990 -0.150 0.000 1.222 45 C CA 3.129 62.051 59.018 -0.160 0.000 1.746 45 C CB -2.282 25.364 27.740 -0.157 0.000 2.039 45 C HN 0.517 8.635 8.230 -0.187 0.000 0.470 46 E N 2.683 122.787 120.200 -0.161 0.000 2.038 46 E HA -0.418 3.843 4.350 -0.148 0.000 0.195 46 E C 1.320 177.863 176.600 -0.096 0.000 1.000 46 E CA 2.627 58.945 56.400 -0.136 0.000 0.803 46 E CB -0.654 28.974 29.700 -0.120 0.000 0.750 46 E HN -0.287 7.952 8.360 -0.201 0.000 0.448 47 A N -1.622 121.144 122.820 -0.089 0.000 1.978 47 A HA -0.235 4.065 4.320 -0.033 0.000 0.220 47 A C 1.780 179.326 177.584 -0.064 0.000 1.170 47 A CA 2.587 54.589 52.037 -0.059 0.000 0.636 47 A CB -0.327 18.637 19.000 -0.060 0.000 0.810 47 A HN -0.739 7.341 8.150 -0.117 0.000 0.448 48 V N -2.198 117.664 119.914 -0.087 0.000 2.488 48 V HA -0.142 3.933 4.120 -0.075 0.000 0.246 48 V C 0.736 176.777 176.094 -0.089 0.000 1.046 48 V CA 2.374 64.620 62.300 -0.090 0.000 1.053 48 V CB 0.583 32.340 31.823 -0.110 0.000 0.679 48 V HN -0.318 7.699 8.190 -0.104 0.110 0.458 49 C N 2.954 122.195 119.300 -0.098 0.000 2.662 49 C HA 0.013 4.412 4.460 -0.100 0.000 0.402 49 C C -0.892 174.061 174.990 -0.061 0.000 1.397 49 C CA -1.951 57.011 59.018 -0.092 0.000 1.575 49 C CB -0.433 27.241 27.740 -0.110 0.000 2.406 49 C HN 0.046 8.119 8.230 -0.107 0.093 0.609 50 P HA 0.023 4.427 4.420 -0.026 0.000 0.259 50 P C -1.634 175.657 177.300 -0.015 0.000 1.480 50 P CA 0.860 63.941 63.100 -0.030 0.000 0.842 50 P CB -1.328 30.354 31.700 -0.031 0.000 1.513 51 V N -5.292 114.614 119.914 -0.014 0.000 3.431 51 V HA 0.186 4.315 4.120 0.015 0.000 0.255 51 V C -0.579 175.536 176.094 0.035 0.000 1.403 51 V CA -0.431 61.873 62.300 0.006 0.000 1.101 51 V CB 1.839 33.657 31.823 -0.009 0.000 0.891 51 V HN -0.364 7.667 8.190 -0.028 0.142 0.446 52 S N 0.776 116.488 115.700 0.019 0.000 3.471 52 S HA -0.367 4.322 4.470 -0.003 -0.221 0.577 52 S C -1.082 173.570 174.600 0.086 0.000 0.626 52 S CA 1.234 59.468 58.200 0.057 0.000 1.399 52 S CB -0.946 62.335 63.200 0.134 0.000 0.984 52 S HN -0.369 7.933 8.310 -0.014 0.000 0.905 53 A N 2.333 125.082 122.820 -0.117 0.000 2.414 53 A HA 0.128 4.546 4.320 0.165 0.000 0.165 53 A C -1.101 176.183 177.584 -0.499 0.000 1.718 53 A CA 0.528 52.479 52.037 -0.143 0.000 1.268 53 A CB 1.998 20.945 19.000 -0.088 0.000 1.547 53 A HN 0.922 9.412 8.150 -0.217 -0.470 0.462 54 I N 1.593 121.842 120.570 -0.536 0.000 2.379 54 I HA -0.068 4.090 4.170 -0.297 -0.166 0.290 54 I C -0.738 174.989 176.117 -0.652 0.000 1.063 54 I CA 1.173 62.228 61.300 -0.409 0.000 1.351 54 I CB -0.598 37.288 38.000 -0.189 0.000 1.410 54 I HN -0.069 8.316 8.210 -0.425 -0.430 0.505 55 Y N 7.233 127.626 120.300 0.155 0.000 2.630 55 Y HA 0.278 4.956 4.550 0.213 0.000 0.337 55 Y C -0.927 174.834 175.900 -0.231 0.000 1.051 55 Y CA -2.440 55.726 58.100 0.111 0.000 1.121 55 Y CB 3.645 42.228 38.460 0.206 0.000 1.299 55 Y HN 0.089 8.271 8.280 -0.164 0.000 0.498 56 H N 2.575 121.273 119.070 -0.619 0.000 2.972 56 H HA -0.077 3.938 4.556 -1.154 -0.150 0.343 56 H C 1.949 177.046 175.328 -0.385 0.000 1.054 56 H CA 2.593 58.043 56.048 -0.996 0.000 1.412 56 H CB 1.457 30.169 29.762 -1.749 0.000 1.385 56 H HN 0.498 8.685 8.280 -0.156 0.000 0.600 57 E N 6.051 125.785 120.200 -0.776 0.000 2.097 57 E HA -0.477 3.780 4.350 -0.155 0.000 0.196 57 E C 0.392 176.897 176.600 -0.158 0.000 1.000 57 E CA 3.084 59.270 56.400 -0.355 0.000 0.804 57 E CB -0.290 29.204 29.700 -0.343 0.000 0.740 57 E HN 0.320 7.985 8.360 -1.158 0.000 0.454 58 D N -1.899 118.387 120.400 -0.190 0.000 2.117 58 D HA -0.247 4.453 4.640 0.100 0.000 0.197 58 D C 2.053 178.539 176.300 0.311 0.000 0.987 58 D CA 3.067 57.141 54.000 0.124 0.000 0.829 58 D CB 0.208 41.175 40.800 0.278 0.000 0.961 58 D HN -0.737 7.284 8.370 -0.573 0.006 0.460 59 F N -2.116 117.898 119.950 0.107 0.000 2.234 59 F HA -0.037 4.529 4.527 0.064 0.000 0.296 59 F C 1.138 177.003 175.800 0.109 0.000 1.089 59 F CA 0.076 58.134 58.000 0.097 0.000 1.343 59 F CB 0.086 39.159 39.000 0.121 0.000 1.040 59 F HN -0.446 7.739 8.300 0.117 0.185 0.498 60 V N 1.073 121.194 119.914 0.346 0.000 2.539 60 V HA -0.150 4.221 4.120 0.418 0.000 0.300 60 V C -1.738 174.513 176.094 0.261 0.000 1.019 60 V CA -0.539 61.968 62.300 0.344 0.000 1.160 60 V CB -0.493 31.523 31.823 0.322 0.000 0.901 60 V HN -0.028 8.328 8.190 0.277 0.000 0.481 61 P HA -0.015 4.436 4.420 0.051 0.000 0.266 61 P C 0.370 177.736 177.300 0.109 0.000 1.193 61 P CA 0.261 63.403 63.100 0.070 0.000 0.770 61 P CB 0.820 32.453 31.700 -0.112 0.000 0.836 62 E N 3.451 123.688 120.200 0.061 0.000 2.108 62 E HA -0.494 3.908 4.350 0.087 0.000 0.203 62 E C 2.169 178.814 176.600 0.076 0.000 1.022 62 E CA 3.881 60.319 56.400 0.064 0.000 0.823 62 E CB -0.539 29.177 29.700 0.026 0.000 0.744 62 E HN 0.589 8.969 8.360 0.034 0.000 0.456 63 E N -1.768 118.442 120.200 0.016 0.000 2.114 63 E HA -0.281 4.095 4.350 0.043 0.000 0.199 63 E C 2.210 178.970 176.600 0.268 0.000 1.008 63 E CA 3.269 59.688 56.400 0.031 0.000 0.810 63 E CB -0.497 29.096 29.700 -0.178 0.000 0.739 63 E HN 0.418 8.747 8.360 -0.051 0.000 0.456 64 W N -3.812 117.577 121.300 0.148 0.000 3.220 64 W HA 0.181 5.039 4.660 0.331 0.000 0.328 64 W C 1.510 178.169 176.519 0.233 0.000 1.205 64 W CA -1.438 56.074 57.345 0.277 0.000 1.773 64 W CB -0.679 28.970 29.460 0.315 0.000 1.086 64 W HN 0.391 8.598 8.180 0.272 0.136 0.622 65 K N 1.784 122.378 120.400 0.323 0.000 2.218 65 K HA -0.406 4.045 4.320 0.217 0.000 0.205 65 K C 1.775 178.473 176.600 0.164 0.000 1.046 65 K CA 2.888 59.301 56.287 0.210 0.000 0.933 65 K CB -1.222 31.361 32.500 0.137 0.000 0.728 65 K HN -0.147 8.123 8.250 0.264 0.139 0.454 66 S N 0.834 116.607 115.700 0.122 0.000 2.381 66 S HA -0.375 4.099 4.470 0.006 0.000 0.230 66 S C 2.265 176.859 174.600 -0.009 0.000 1.052 66 S CA 3.676 61.878 58.200 0.003 0.000 1.068 66 S CB -0.394 62.753 63.200 -0.089 0.000 0.918 66 S HN -0.261 8.129 8.310 0.147 0.008 0.448 67 Y N -0.851 119.536 120.300 0.145 0.000 2.293 67 Y HA -0.253 4.406 4.550 0.183 0.000 0.291 67 Y C 1.918 177.911 175.900 0.155 0.000 1.137 67 Y CA 3.459 61.647 58.100 0.146 0.000 1.202 67 Y CB -0.615 37.885 38.460 0.067 0.000 0.990 67 Y HN -0.048 8.241 8.280 0.248 0.140 0.537 68 I N 0.234 120.963 120.570 0.266 0.000 2.179 68 I HA -0.544 3.737 4.170 0.185 0.000 0.242 68 I C 1.713 177.925 176.117 0.157 0.000 1.088 68 I CA 2.790 64.198 61.300 0.181 0.000 1.357 68 I CB -0.606 37.466 38.000 0.120 0.000 1.051 68 I HN -0.093 8.142 8.210 0.255 0.127 0.409 69 Q N -0.345 119.527 119.800 0.120 0.000 2.061 69 Q HA -0.430 3.953 4.340 0.071 0.000 0.204 69 Q C 2.137 178.190 176.000 0.087 0.000 0.984 69 Q CA 3.486 59.336 55.803 0.078 0.000 0.846 69 Q CB -0.462 28.300 28.738 0.039 0.000 0.902 69 Q HN 0.051 8.391 8.270 0.118 0.000 0.421 70 K N -0.741 119.733 120.400 0.122 0.000 2.026 70 K HA -0.337 3.979 4.320 -0.007 0.000 0.208 70 K C 2.605 179.379 176.600 0.290 0.000 1.048 70 K CA 2.751 59.119 56.287 0.135 0.000 0.929 70 K CB -0.508 32.111 32.500 0.198 0.000 0.713 70 K HN -0.005 8.252 8.250 0.126 0.068 0.439 71 N N -0.785 118.169 118.700 0.424 0.000 2.104 71 N HA -0.376 4.752 4.740 0.648 0.000 0.190 71 N C 2.368 178.098 175.510 0.368 0.000 1.024 71 N CA 3.561 56.906 53.050 0.492 0.000 0.853 71 N CB 0.134 38.877 38.487 0.427 0.000 1.008 71 N HN 0.198 8.701 8.380 0.398 0.116 0.424 72 R N -0.207 120.439 120.500 0.243 0.000 2.082 72 R HA -0.293 4.334 4.340 0.233 -0.147 0.234 72 R C 2.481 178.857 176.300 0.127 0.000 1.136 72 R CA 3.234 59.448 56.100 0.189 0.000 0.935 72 R CB 0.008 30.377 30.300 0.115 0.000 0.842 72 R HN 0.048 8.442 8.270 0.208 0.000 0.430 73 D N -1.184 119.236 120.400 0.033 0.000 2.123 73 D HA -0.249 4.360 4.640 -0.051 0.000 0.196 73 D C 2.245 178.419 176.300 -0.210 0.000 0.992 73 D CA 3.293 57.245 54.000 -0.079 0.000 0.833 73 D CB -0.296 40.434 40.800 -0.116 0.000 0.954 73 D HN -0.051 8.352 8.370 0.055 0.000 0.455 74 F N -0.607 119.055 119.950 -0.479 0.000 2.063 74 F HA -0.440 3.682 4.527 -0.674 0.000 0.297 74 F C 1.302 176.545 175.800 -0.928 0.000 1.099 74 F CA 3.890 61.338 58.000 -0.920 0.000 1.220 74 F CB 0.148 38.193 39.000 -1.592 0.000 0.972 74 F HN 0.154 8.290 8.300 -0.100 0.103 0.487 75 F N -6.594 113.438 119.950 0.135 0.000 2.678 75 F HA 0.097 4.627 4.527 0.004 0.000 0.291 75 F C -0.040 175.767 175.800 0.012 0.000 1.123 75 F CA 0.552 58.572 58.000 0.033 0.000 1.395 75 F CB 0.501 39.498 39.000 -0.005 0.000 1.121 75 F HN -0.851 7.153 8.300 -0.492 0.002 0.592 76 K N 1.061 121.516 120.400 0.092 0.000 2.155 76 K HA -0.013 4.347 4.320 0.067 0.000 0.240 76 K C -1.420 175.171 176.600 -0.014 0.000 1.193 76 K CA 0.086 56.402 56.287 0.049 0.000 1.104 76 K CB -1.535 30.993 32.500 0.047 0.000 1.558 76 K HN -0.589 7.597 8.250 0.049 0.093 0.313 77 K N 0.000 120.391 120.400 -0.016 0.000 0.000 77 K HA 0.000 4.286 4.320 -0.056 0.000 0.000 77 K CA 0.000 56.257 56.287 -0.050 0.000 0.000 77 K CB 0.000 32.437 32.500 -0.106 0.000 0.000 77 K HN 0.000 8.238 8.250 0.016 0.021 0.000