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 2cqi_1_A DATA FIRST_RESID -6 DATA SEQUENCE GSSGSSGMME DDGQPRTLYV GNLSRDVTEV LILQLFSQIG PCKSCKMITE DATA SEQUENCE HTSNDPYCFV EFYEHRDAAA ALAAMNGRKI LGKEVKVNWA TTPSSQKSGP DATA SEQUENCE SSG 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 -6 G HA2 0.000 nan 3.960 nan 0.000 0.244 -6 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 -6 G C 0.000 174.896 174.900 -0.006 0.000 0.946 -6 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 -5 S N 2.076 117.773 115.700 -0.006 0.000 3.225 -5 S HA -0.031 4.435 4.470 -0.006 0.000 0.378 -5 S C -0.680 173.917 174.600 -0.005 0.000 1.190 -5 S CA 1.115 59.311 58.200 -0.005 0.000 1.104 -5 S CB 0.676 63.873 63.200 -0.005 0.000 0.795 -5 S HN 0.051 8.358 8.310 -0.006 0.000 0.517 -4 S N 3.662 119.359 115.700 -0.005 0.000 2.643 -4 S HA 0.063 4.530 4.470 -0.004 0.000 0.270 -4 S C -0.576 174.021 174.600 -0.005 0.000 1.166 -4 S CA -0.373 57.824 58.200 -0.005 0.000 0.815 -4 S CB 1.442 64.639 63.200 -0.005 0.000 1.139 -4 S HN 0.046 8.353 8.310 -0.006 0.000 0.472 -3 G N 0.490 109.287 108.800 -0.004 0.000 2.716 -3 G HA2 0.275 4.233 3.960 -0.004 0.000 0.333 -3 G HA3 0.275 4.233 3.960 -0.003 0.000 0.333 -3 G C -1.423 173.474 174.900 -0.004 0.000 1.168 -3 G CA 0.071 45.169 45.100 -0.004 0.000 1.064 -3 G HN 0.219 8.506 8.290 -0.004 0.000 0.479 -2 S N 1.666 117.363 115.700 -0.005 0.000 2.625 -2 S HA 0.140 4.607 4.470 -0.005 0.000 0.271 -2 S C -0.806 173.790 174.600 -0.006 0.000 1.161 -2 S CA -0.702 57.495 58.200 -0.006 0.000 0.820 -2 S CB 1.231 64.427 63.200 -0.006 0.000 1.137 -2 S HN 0.148 8.455 8.310 -0.006 0.000 0.470 -1 S N 2.311 118.007 115.700 -0.006 0.000 2.575 -1 S HA 0.010 4.476 4.470 -0.007 0.000 0.295 -1 S C 0.225 174.819 174.600 -0.010 0.000 1.267 -1 S CA 0.146 58.342 58.200 -0.007 0.000 1.074 -1 S CB 0.436 63.632 63.200 -0.007 0.000 0.829 -1 S HN -0.204 8.103 8.310 -0.006 0.000 0.497 0 G N 2.977 111.771 108.800 -0.011 0.000 2.684 0 G HA2 0.340 4.292 3.960 -0.013 0.000 0.255 0 G HA3 0.340 4.291 3.960 -0.015 0.000 0.255 0 G C -0.954 173.937 174.900 -0.016 0.000 1.219 0 G CA -0.687 44.405 45.100 -0.014 0.000 0.901 0 G HN 0.604 8.888 8.290 -0.010 0.000 0.548 1 M N 0.020 119.608 119.600 -0.019 0.000 2.619 1 M HA 0.332 4.800 4.480 -0.020 0.000 0.297 1 M C -1.572 174.711 176.300 -0.028 0.000 1.229 1 M CA -0.755 54.532 55.300 -0.022 0.000 0.860 1 M CB 2.652 35.240 32.600 -0.019 0.000 1.741 1 M HN -0.014 8.264 8.290 -0.020 0.000 0.462 2 M N 0.082 119.663 119.600 -0.032 0.000 2.271 2 M HA 0.430 4.883 4.480 -0.044 0.000 0.285 2 M C -1.382 174.893 176.300 -0.041 0.000 1.059 2 M CA 0.055 55.330 55.300 -0.042 0.000 0.940 2 M CB 1.697 34.268 32.600 -0.049 0.000 1.636 2 M HN -0.043 8.230 8.290 -0.028 0.000 0.460 3 E N 2.730 122.903 120.200 -0.045 0.000 2.235 3 E HA 0.213 4.541 4.350 -0.036 0.000 0.265 3 E C -0.707 175.862 176.600 -0.051 0.000 0.940 3 E CA -0.806 55.569 56.400 -0.041 0.000 0.819 3 E CB 1.735 31.414 29.700 -0.034 0.000 1.206 3 E HN 0.182 8.513 8.360 -0.048 0.000 0.409 4 D N 0.911 121.285 120.400 -0.044 0.000 2.336 4 D HA -0.010 4.592 4.640 -0.064 0.000 0.249 4 D C -0.597 175.676 176.300 -0.045 0.000 1.213 4 D CA 0.190 54.160 54.000 -0.049 0.000 0.870 4 D CB 0.320 41.097 40.800 -0.038 0.000 1.076 4 D HN 0.253 8.601 8.370 -0.036 0.000 0.483 5 D N 3.784 124.151 120.400 -0.055 0.000 3.194 5 D HA 0.175 4.794 4.640 -0.036 0.000 0.290 5 D C -0.006 176.268 176.300 -0.043 0.000 1.280 5 D CA 0.498 54.470 54.000 -0.046 0.000 1.058 5 D CB 1.590 42.359 40.800 -0.051 0.000 1.241 5 D HN 0.362 8.689 8.370 -0.072 0.000 0.421 6 G N 0.536 109.301 108.800 -0.059 0.000 3.163 6 G HA2 -0.076 3.864 3.960 -0.034 0.000 0.266 6 G HA3 -0.076 3.867 3.960 -0.028 0.000 0.266 6 G C -1.480 173.382 174.900 -0.063 0.000 3.692 6 G CA -0.200 44.873 45.100 -0.044 0.000 0.490 6 G HN -0.287 7.955 8.290 -0.080 0.000 0.318 7 Q N 2.107 121.848 119.800 -0.098 0.000 2.326 7 Q HA -0.020 4.157 4.340 -0.273 0.000 0.314 7 Q C -1.855 174.163 176.000 0.029 0.000 1.091 7 Q CA -0.644 55.061 55.803 -0.164 0.000 0.974 7 Q CB 0.231 28.794 28.738 -0.292 0.000 1.220 7 Q HN -0.137 8.077 8.270 -0.093 0.000 0.398 8 P HA 0.025 4.543 4.420 0.164 0.000 0.271 8 P C -0.537 177.046 177.300 0.472 0.000 1.216 8 P CA -0.175 63.057 63.100 0.220 0.000 0.776 8 P CB 1.096 32.841 31.700 0.074 0.000 0.881 9 R N 0.306 121.033 120.500 0.378 0.000 2.566 9 R HA 0.358 4.963 4.340 0.442 0.000 0.388 9 R C -1.624 174.866 176.300 0.317 0.000 0.989 9 R CA -0.036 56.282 56.100 0.363 0.000 1.164 9 R CB 1.558 32.004 30.300 0.244 0.000 1.459 9 R HN 0.409 8.847 8.270 0.280 0.000 0.553 10 T N 0.753 115.496 114.554 0.315 0.000 2.841 10 T HA 0.632 5.257 4.350 0.183 -0.166 0.283 10 T C -1.315 173.531 174.700 0.243 0.000 1.000 10 T CA -1.043 61.184 62.100 0.213 0.000 0.977 10 T CB 2.132 71.055 68.868 0.092 0.000 0.979 10 T HN -0.703 7.771 8.240 0.389 0.000 0.446 11 L N 3.158 124.497 121.223 0.193 0.000 2.370 11 L HA 0.490 5.098 4.340 0.167 -0.167 0.266 11 L C -2.128 174.932 176.870 0.317 0.000 1.002 11 L CA -1.131 53.809 54.840 0.167 0.000 0.818 11 L CB 3.612 45.697 42.059 0.042 0.000 1.325 11 L HN 0.642 8.978 8.230 0.178 0.000 0.418 12 Y N 3.591 124.027 120.300 0.226 0.000 2.335 12 Y HA 0.285 5.155 4.550 0.534 0.000 0.339 12 Y C -2.078 173.905 175.900 0.138 0.000 0.987 12 Y CA -1.674 56.613 58.100 0.312 0.000 1.140 12 Y CB 1.495 40.150 38.460 0.325 0.000 1.173 12 Y HN 0.936 9.446 8.280 0.383 0.000 0.486 13 V N 9.819 129.403 119.914 -0.551 0.000 2.370 13 V HA 0.641 4.773 4.120 -0.301 -0.192 0.279 13 V C -0.764 174.871 176.094 -0.764 0.000 1.029 13 V CA -1.087 60.915 62.300 -0.496 0.000 0.870 13 V CB 0.856 32.528 31.823 -0.251 0.000 0.984 13 V HN 0.873 8.807 8.190 -0.426 0.000 0.451 14 G N 4.236 112.700 108.800 -0.560 0.000 2.685 14 G HA2 0.491 4.303 3.960 -0.248 0.000 0.298 14 G HA3 0.491 4.366 3.960 -0.142 0.000 0.298 14 G C -1.996 172.869 174.900 -0.059 0.000 1.277 14 G CA -1.984 42.950 45.100 -0.277 0.000 0.986 14 G HN 0.921 8.895 8.290 -0.345 0.109 0.487 15 N N -1.940 116.769 118.700 0.015 0.000 2.758 15 N HA -0.449 4.599 4.740 0.038 -0.285 0.248 15 N C -1.023 174.487 175.510 -0.001 0.000 1.076 15 N CA 0.562 53.626 53.050 0.023 0.000 0.696 15 N CB -0.318 38.188 38.487 0.032 0.000 0.979 15 N HN 0.182 8.702 8.380 0.055 -0.106 0.550 16 L N -2.271 118.941 121.223 -0.019 0.000 2.312 16 L HA 0.161 4.488 4.340 -0.022 0.000 0.281 16 L C 0.023 176.879 176.870 -0.023 0.000 1.070 16 L CA -0.403 54.418 54.840 -0.032 0.000 0.805 16 L CB 1.103 43.121 42.059 -0.069 0.000 1.174 16 L HN -0.921 7.299 8.230 -0.016 0.000 0.434 17 S N 2.097 117.786 115.700 -0.018 0.000 2.572 17 S HA -0.046 4.418 4.470 -0.010 0.000 0.279 17 S C 1.204 175.789 174.600 -0.025 0.000 1.341 17 S CA -0.568 57.623 58.200 -0.015 0.000 1.043 17 S CB 1.008 64.202 63.200 -0.010 0.000 0.887 17 S HN 0.264 8.565 8.310 -0.016 0.000 0.516 18 R N 3.747 124.234 120.500 -0.022 0.000 2.249 18 R HA -0.248 4.070 4.340 -0.037 0.000 0.230 18 R C 0.081 176.363 176.300 -0.031 0.000 1.121 18 R CA 2.433 58.517 56.100 -0.028 0.000 0.997 18 R CB -0.186 30.101 30.300 -0.020 0.000 0.867 18 R HN 0.516 8.778 8.270 -0.015 0.000 0.465 19 D N -3.091 117.295 120.400 -0.025 0.000 2.249 19 D HA -0.027 4.598 4.640 -0.024 0.000 0.205 19 D C -0.388 175.895 176.300 -0.028 0.000 0.962 19 D CA 0.356 54.342 54.000 -0.023 0.000 0.860 19 D CB 0.235 41.025 40.800 -0.016 0.000 0.955 19 D HN -0.332 7.955 8.370 -0.021 0.071 0.505 20 V N 0.926 120.821 119.914 -0.031 0.000 2.788 20 V HA -0.271 3.834 4.120 -0.025 0.000 0.307 20 V C -1.600 174.462 176.094 -0.053 0.000 1.069 20 V CA 1.874 64.153 62.300 -0.036 0.000 1.173 20 V CB 0.611 32.410 31.823 -0.040 0.000 0.925 20 V HN -0.487 7.558 8.190 -0.030 0.128 0.492 21 T N -1.548 112.975 114.554 -0.051 0.000 2.887 21 T HA 0.214 4.518 4.350 -0.077 0.000 0.292 21 T C -0.371 174.284 174.700 -0.075 0.000 1.087 21 T CA -2.843 59.219 62.100 -0.064 0.000 1.009 21 T CB 3.541 72.380 68.868 -0.049 0.000 1.203 21 T HN -0.662 7.554 8.240 -0.039 0.000 0.518 22 E N 1.867 122.015 120.200 -0.087 0.000 2.077 22 E HA -0.351 3.923 4.350 -0.126 0.000 0.193 22 E C 1.137 177.690 176.600 -0.078 0.000 0.989 22 E CA 3.425 59.766 56.400 -0.099 0.000 0.800 22 E CB -0.219 29.424 29.700 -0.096 0.000 0.746 22 E HN 0.657 8.967 8.360 -0.084 0.000 0.452 23 V N -1.221 118.661 119.914 -0.054 0.000 2.358 23 V HA -0.274 3.823 4.120 -0.038 0.000 0.246 23 V C 1.477 177.560 176.094 -0.019 0.000 1.047 23 V CA 2.399 64.677 62.300 -0.035 0.000 1.035 23 V CB -0.145 31.662 31.823 -0.026 0.000 0.658 23 V HN -0.424 7.735 8.190 -0.053 0.000 0.452 24 L N -0.467 120.746 121.223 -0.018 0.000 1.989 24 L HA -0.403 3.943 4.340 0.010 0.000 0.211 24 L C 1.882 178.773 176.870 0.034 0.000 1.071 24 L CA 2.963 57.806 54.840 0.004 0.000 0.749 24 L CB -0.141 41.917 42.059 -0.002 0.000 0.890 24 L HN -0.921 7.217 8.230 -0.029 0.075 0.431 25 I N -1.766 118.811 120.570 0.011 0.000 2.163 25 I HA -0.500 3.774 4.170 0.173 0.000 0.243 25 I C 1.995 178.165 176.117 0.089 0.000 1.085 25 I CA 3.109 64.438 61.300 0.049 0.000 1.347 25 I CB -1.026 36.897 38.000 -0.128 0.000 1.044 25 I HN -0.266 7.927 8.210 -0.028 0.000 0.408 26 L N -1.437 119.772 121.223 -0.022 0.000 2.127 26 L HA -0.400 3.905 4.340 -0.057 0.000 0.211 26 L C 2.993 179.907 176.870 0.072 0.000 1.089 26 L CA 3.071 57.903 54.840 -0.014 0.000 0.757 26 L CB -0.700 41.326 42.059 -0.054 0.000 0.899 26 L HN -0.309 7.886 8.230 -0.058 0.000 0.434 27 Q N -0.971 118.871 119.800 0.070 0.000 2.016 27 Q HA -0.277 4.096 4.340 0.055 0.000 0.200 27 Q C 2.882 178.941 176.000 0.100 0.000 0.978 27 Q CA 2.844 58.688 55.803 0.068 0.000 0.833 27 Q CB -0.248 28.515 28.738 0.042 0.000 0.895 27 Q HN -0.436 7.731 8.270 0.050 0.133 0.427 28 L N -0.989 120.315 121.223 0.134 0.000 2.017 28 L HA -0.357 4.012 4.340 0.049 0.000 0.208 28 L C 2.596 179.532 176.870 0.110 0.000 1.073 28 L CA 2.869 57.771 54.840 0.103 0.000 0.745 28 L CB -0.188 41.931 42.059 0.100 0.000 0.894 28 L HN -0.369 7.948 8.230 0.145 0.000 0.432 29 F N -3.083 116.898 119.950 0.052 0.000 2.234 29 F HA -0.322 4.312 4.527 0.178 0.000 0.299 29 F C 2.038 177.937 175.800 0.165 0.000 1.087 29 F CA 3.376 61.459 58.000 0.140 0.000 1.340 29 F CB -0.513 38.549 39.000 0.104 0.000 1.031 29 F HN 0.313 8.962 8.300 0.581 0.000 0.500 30 S N -0.136 115.713 115.700 0.250 0.000 2.382 30 S HA -0.330 4.498 4.470 0.190 -0.244 0.228 30 S C 1.439 176.120 174.600 0.135 0.000 1.027 30 S CA 2.556 60.856 58.200 0.166 0.000 0.991 30 S CB -0.134 63.123 63.200 0.095 0.000 0.823 30 S HN -0.123 8.119 8.310 0.231 0.207 0.469 31 Q N -1.072 118.786 119.800 0.097 0.000 2.181 31 Q HA -0.248 4.120 4.340 0.045 0.000 0.205 31 Q C 1.492 177.522 176.000 0.050 0.000 0.980 31 Q CA 2.231 58.066 55.803 0.053 0.000 0.862 31 Q CB 0.174 28.925 28.738 0.022 0.000 0.905 31 Q HN -0.603 7.713 8.270 0.100 0.014 0.429 32 I N -4.082 116.532 120.570 0.074 0.000 2.385 32 I HA -0.079 4.094 4.170 0.006 0.000 0.244 32 I C 0.649 176.827 176.117 0.100 0.000 1.089 32 I CA 0.861 62.188 61.300 0.045 0.000 1.410 32 I CB 1.241 39.230 38.000 -0.018 0.000 1.117 32 I HN -0.650 7.488 8.210 0.107 0.137 0.429 33 G N -2.708 106.255 108.800 0.270 0.000 2.682 33 G HA2 0.411 4.483 3.960 0.187 0.000 0.290 33 G HA3 0.411 4.572 3.960 0.335 0.000 0.290 33 G C -3.576 171.596 174.900 0.452 0.000 1.425 33 G CA -1.044 44.258 45.100 0.337 0.000 0.807 33 G HN -0.301 8.220 8.290 0.385 0.000 0.482 34 P HA 0.110 4.614 4.420 0.139 0.000 0.271 34 P C -1.805 175.665 177.300 0.283 0.000 1.220 34 P CA -0.283 62.956 63.100 0.230 0.000 0.768 34 P CB 1.148 32.839 31.700 -0.015 0.000 0.848 35 C N 3.995 123.328 119.300 0.055 0.000 2.255 35 C HA 0.298 4.510 4.460 -0.583 -0.102 0.326 35 C C 0.965 175.932 174.990 -0.039 0.000 1.258 35 C CA -0.811 58.060 59.018 -0.244 0.000 1.676 35 C CB 1.723 29.248 27.740 -0.357 0.000 2.314 35 C HN 0.180 8.457 8.230 0.079 0.000 0.509 36 K N 6.953 127.233 120.400 -0.200 0.000 2.026 36 K HA -0.169 3.905 4.320 -0.409 0.000 0.208 36 K C -0.257 176.237 176.600 -0.177 0.000 1.048 36 K CA 1.891 57.970 56.287 -0.347 0.000 0.929 36 K CB 0.591 32.789 32.500 -0.503 0.000 0.713 36 K HN 0.797 8.793 8.250 -0.264 0.095 0.439 37 S N -5.948 109.648 115.700 -0.174 0.000 2.558 37 S HA 0.064 4.473 4.470 -0.103 0.000 0.277 37 S C -2.627 171.894 174.600 -0.133 0.000 1.143 37 S CA -0.263 57.864 58.200 -0.123 0.000 0.865 37 S CB 1.204 64.349 63.200 -0.091 0.000 1.102 37 S HN -0.582 7.599 8.310 -0.215 0.000 0.454 38 C N 4.709 123.940 119.300 -0.116 0.000 2.441 38 C HA 0.893 5.503 4.460 -0.115 -0.219 0.318 38 C C -1.261 173.682 174.990 -0.078 0.000 1.222 38 C CA -2.124 56.819 59.018 -0.124 0.000 1.474 38 C CB 2.767 30.393 27.740 -0.190 0.000 2.125 38 C HN 0.790 8.960 8.230 -0.099 0.000 0.479 39 K N 8.746 129.125 120.400 -0.035 0.000 2.483 39 K HA 0.306 4.591 4.320 -0.058 0.000 0.256 39 K C -1.768 174.750 176.600 -0.135 0.000 0.961 39 K CA -1.211 55.057 56.287 -0.031 0.000 0.873 39 K CB 2.421 34.970 32.500 0.081 0.000 1.107 39 K HN 0.225 8.480 8.250 0.008 0.000 0.432 40 M N 7.432 126.920 119.600 -0.186 0.000 2.105 40 M HA -0.001 4.263 4.480 -0.361 0.000 0.350 40 M C -1.437 174.650 176.300 -0.356 0.000 1.308 40 M CA 0.226 55.354 55.300 -0.287 0.000 1.108 40 M CB 0.633 33.100 32.600 -0.222 0.000 1.622 40 M HN 0.568 8.771 8.290 -0.145 0.000 0.468 41 I N 7.011 127.213 120.570 -0.614 0.000 2.339 41 I HA 0.279 4.188 4.170 -0.436 0.000 0.290 41 I C -0.920 174.712 176.117 -0.807 0.000 0.994 41 I CA -0.493 60.375 61.300 -0.719 0.000 1.191 41 I CB 1.192 38.644 38.000 -0.913 0.000 1.343 41 I HN 0.951 8.597 8.210 -0.776 0.100 0.458 42 T N 2.918 117.195 114.554 -0.461 0.000 3.380 42 T HA 0.264 4.409 4.350 -0.341 0.000 0.289 42 T C 0.793 175.357 174.700 -0.226 0.000 1.012 42 T CA -0.847 61.065 62.100 -0.314 0.000 0.944 42 T CB 0.501 69.251 68.868 -0.197 0.000 1.172 42 T HN 0.675 8.702 8.240 -0.355 0.000 0.502 43 E N 1.474 121.486 120.200 -0.312 0.000 2.077 43 E HA -0.300 3.968 4.350 -0.137 0.000 0.193 43 E C -0.356 176.179 176.600 -0.109 0.000 0.989 43 E CA 2.275 58.535 56.400 -0.234 0.000 0.800 43 E CB 0.190 29.701 29.700 -0.315 0.000 0.746 43 E HN 0.420 8.454 8.360 -0.440 0.062 0.452 44 H N -0.646 118.471 119.070 0.079 0.000 2.864 44 H HA 0.144 4.741 4.556 0.069 0.000 0.281 44 H C 0.057 175.419 175.328 0.056 0.000 1.093 44 H CA -0.962 55.140 56.048 0.090 0.000 1.453 44 H CB -0.592 29.262 29.762 0.152 0.000 1.462 44 H HN -0.130 7.891 8.280 -0.432 0.000 0.480 45 T N 4.952 119.590 114.554 0.141 0.000 2.939 45 T HA -0.157 4.228 4.350 0.058 0.000 0.254 45 T C 0.801 175.547 174.700 0.077 0.000 1.041 45 T CA 2.097 64.244 62.100 0.077 0.000 1.142 45 T CB 0.495 69.391 68.868 0.046 0.000 0.874 45 T HN 0.066 8.393 8.240 0.145 0.000 0.452 46 S N 0.336 116.084 115.700 0.081 0.000 2.378 46 S HA -0.257 4.238 4.470 0.042 0.000 0.229 46 S C -0.126 174.510 174.600 0.059 0.000 1.052 46 S CA 2.601 60.835 58.200 0.056 0.000 1.084 46 S CB 0.087 63.312 63.200 0.042 0.000 0.950 46 S HN 0.337 8.703 8.310 0.093 0.000 0.440 47 N N -1.419 117.333 118.700 0.087 0.000 2.483 47 N HA 0.039 4.816 4.740 0.063 0.000 0.285 47 N C -1.373 174.201 175.510 0.107 0.000 1.210 47 N CA -1.902 51.200 53.050 0.088 0.000 0.931 47 N CB 1.369 39.910 38.487 0.090 0.000 1.220 47 N HN -0.320 8.133 8.380 0.116 -0.003 0.542 48 D N -1.864 118.590 120.400 0.090 0.000 2.419 48 D HA -0.066 4.605 4.640 0.051 0.000 0.236 48 D C -0.431 175.939 176.300 0.116 0.000 1.165 48 D CA -0.716 53.330 54.000 0.076 0.000 0.882 48 D CB -0.436 40.398 40.800 0.057 0.000 1.201 48 D HN 0.035 8.452 8.370 0.079 0.000 0.443 49 P HA -0.062 4.362 4.420 0.006 0.000 0.274 49 P C -1.580 175.737 177.300 0.029 0.000 1.260 49 P CA -0.236 62.859 63.100 -0.008 0.000 0.793 49 P CB 0.956 32.590 31.700 -0.111 0.000 1.048 50 Y N -7.367 112.820 120.300 -0.188 0.000 2.581 50 Y HA 0.801 5.242 4.550 -0.362 -0.108 0.337 50 Y C -2.504 173.120 175.900 -0.461 0.000 1.108 50 Y CA -1.993 55.899 58.100 -0.347 0.000 1.033 50 Y CB 2.752 41.019 38.460 -0.322 0.000 1.318 50 Y HN 0.158 8.100 8.280 -0.564 0.000 0.459 51 C N -1.959 117.074 119.300 -0.445 0.000 2.994 51 C HA 0.812 5.050 4.460 -0.605 -0.141 0.304 51 C C -2.111 172.597 174.990 -0.470 0.000 1.273 51 C CA -3.482 55.240 59.018 -0.493 0.000 1.537 51 C CB 4.317 31.857 27.740 -0.333 0.000 2.001 51 C HN 0.670 8.552 8.230 -0.406 0.105 0.471 52 F N 0.118 120.020 119.950 -0.081 0.000 2.443 52 F HA 0.761 5.434 4.527 -0.036 -0.168 0.335 52 F C -0.137 175.556 175.800 -0.178 0.000 1.104 52 F CA -2.401 55.562 58.000 -0.062 0.000 1.013 52 F CB 2.646 41.661 39.000 0.024 0.000 1.136 52 F HN 0.516 8.583 8.300 -0.198 0.114 0.470 53 V N 2.065 121.979 119.914 0.000 0.000 2.409 53 V HA 0.262 4.220 4.120 -0.270 0.000 0.290 53 V C -1.813 174.222 176.094 -0.098 0.000 1.017 53 V CA -0.751 61.413 62.300 -0.227 0.000 0.841 53 V CB 2.082 33.552 31.823 -0.588 0.000 1.003 53 V HN 0.666 8.927 8.190 0.120 0.000 0.426 54 E N 7.966 128.075 120.200 -0.151 0.000 2.156 54 E HA 0.752 5.362 4.350 0.075 -0.215 0.279 54 E C -1.415 175.085 176.600 -0.167 0.000 0.965 54 E CA -2.206 54.156 56.400 -0.063 0.000 0.789 54 E CB 3.218 32.878 29.700 -0.067 0.000 1.098 54 E HN 0.029 8.269 8.360 -0.200 0.000 0.397 55 F N 3.611 123.587 119.950 0.045 0.000 2.457 55 F HA 0.174 4.917 4.527 0.139 -0.133 0.330 55 F C -0.275 175.572 175.800 0.078 0.000 1.069 55 F CA -0.247 57.818 58.000 0.107 0.000 1.009 55 F CB 2.559 41.647 39.000 0.148 0.000 1.276 55 F HN 0.653 9.057 8.300 0.352 0.107 0.492 56 Y N -1.537 118.934 120.300 0.286 0.000 2.220 56 Y HA -0.258 4.372 4.550 0.134 0.000 0.291 56 Y C 0.209 176.218 175.900 0.182 0.000 1.129 56 Y CA 3.410 61.618 58.100 0.179 0.000 1.161 56 Y CB 0.947 39.492 38.460 0.142 0.000 0.997 56 Y HN -0.221 8.518 8.280 0.765 0.000 0.522 57 E N -4.986 115.435 120.200 0.368 0.000 2.339 57 E HA 0.188 4.683 4.350 0.242 0.000 0.262 57 E C -0.535 176.220 176.600 0.257 0.000 0.934 57 E CA -2.105 54.453 56.400 0.263 0.000 0.802 57 E CB 3.395 33.218 29.700 0.205 0.000 1.275 57 E HN -0.959 7.799 8.360 0.434 -0.138 0.427 58 H N 3.129 122.291 119.070 0.154 0.000 2.428 58 H HA -0.132 4.700 4.556 0.258 -0.121 0.296 58 H C 1.904 177.321 175.328 0.147 0.000 1.062 58 H CA 4.407 60.562 56.048 0.177 0.000 1.350 58 H CB 0.577 30.406 29.762 0.112 0.000 1.403 58 H HN 0.504 8.968 8.280 0.307 0.000 0.533 59 R N -1.956 118.620 120.500 0.126 0.000 2.091 59 R HA -0.294 4.078 4.340 0.053 0.000 0.238 59 R C 1.695 177.931 176.300 -0.108 0.000 1.136 59 R CA 3.732 59.852 56.100 0.032 0.000 0.959 59 R CB -0.889 29.450 30.300 0.066 0.000 0.856 59 R HN 0.551 8.942 8.270 0.202 0.000 0.437 60 D N -0.954 119.362 120.400 -0.139 0.000 2.103 60 D HA -0.165 4.289 4.640 -0.309 0.000 0.199 60 D C 1.927 177.684 176.300 -0.904 0.000 0.978 60 D CA 3.265 57.029 54.000 -0.393 0.000 0.829 60 D CB -0.577 40.114 40.800 -0.182 0.000 0.981 60 D HN -0.033 8.315 8.370 -0.021 0.009 0.464 61 A N 0.232 122.631 122.820 -0.702 0.000 1.908 61 A HA -0.380 3.312 4.320 -1.047 0.000 0.218 61 A C 1.816 179.082 177.584 -0.531 0.000 1.181 61 A CA 3.103 54.778 52.037 -0.602 0.000 0.627 61 A CB -0.635 18.371 19.000 0.011 0.000 0.818 61 A HN -0.522 7.447 8.150 -0.301 0.000 0.445 62 A N -2.543 120.084 122.820 -0.322 0.000 1.898 62 A HA -0.276 3.941 4.320 -0.171 0.000 0.216 62 A C 1.822 179.286 177.584 -0.200 0.000 1.181 62 A CA 2.867 54.813 52.037 -0.151 0.000 0.620 62 A CB -0.673 18.334 19.000 0.010 0.000 0.819 62 A HN 0.169 8.144 8.150 -0.291 0.000 0.442 63 A N -1.663 121.016 122.820 -0.234 0.000 1.877 63 A HA -0.281 3.961 4.320 -0.130 0.000 0.216 63 A C 1.978 179.411 177.584 -0.251 0.000 1.186 63 A CA 2.847 54.764 52.037 -0.199 0.000 0.620 63 A CB -0.602 18.292 19.000 -0.178 0.000 0.822 63 A HN -0.273 7.719 8.150 -0.262 0.000 0.443 64 A N -2.019 120.576 122.820 -0.376 0.000 1.969 64 A HA -0.303 3.828 4.320 -0.316 0.000 0.218 64 A C 1.644 179.059 177.584 -0.282 0.000 1.169 64 A CA 2.749 54.583 52.037 -0.338 0.000 0.635 64 A CB -0.332 18.518 19.000 -0.250 0.000 0.810 64 A HN 0.329 8.054 8.150 -0.530 0.107 0.445 65 L N -0.527 120.531 121.223 -0.274 0.000 1.994 65 L HA -0.379 3.883 4.340 -0.130 0.000 0.208 65 L C 1.857 178.607 176.870 -0.199 0.000 1.071 65 L CA 3.181 57.862 54.840 -0.266 0.000 0.745 65 L CB -0.368 41.334 42.059 -0.595 0.000 0.892 65 L HN 0.007 7.822 8.230 -0.364 0.197 0.431 66 A N -2.157 120.559 122.820 -0.174 0.000 1.898 66 A HA -0.327 3.947 4.320 -0.078 0.000 0.216 66 A C 1.593 179.111 177.584 -0.110 0.000 1.181 66 A CA 2.595 54.570 52.037 -0.103 0.000 0.620 66 A CB -0.576 18.388 19.000 -0.061 0.000 0.819 66 A HN -0.234 7.800 8.150 -0.193 0.000 0.442 67 A N -3.316 119.414 122.820 -0.150 0.000 1.930 67 A HA -0.290 3.962 4.320 -0.114 0.000 0.217 67 A C 1.124 178.597 177.584 -0.186 0.000 1.175 67 A CA 2.242 54.185 52.037 -0.157 0.000 0.627 67 A CB 0.223 19.114 19.000 -0.182 0.000 0.815 67 A HN -0.306 7.740 8.150 -0.172 0.000 0.443 68 M N -6.503 112.945 119.600 -0.254 0.000 2.510 68 M HA 0.034 4.374 4.480 -0.234 0.000 0.256 68 M C -0.259 175.984 176.300 -0.095 0.000 1.132 68 M CA -1.320 53.830 55.300 -0.251 0.000 1.105 68 M CB 0.119 32.416 32.600 -0.506 0.000 1.375 68 M HN -0.221 7.794 8.290 -0.274 0.111 0.477 69 N N 1.226 119.878 118.700 -0.081 0.000 2.411 69 N HA -0.263 4.555 4.740 -0.009 -0.083 0.282 69 N C 0.792 176.291 175.510 -0.018 0.000 1.322 69 N CA 1.724 54.754 53.050 -0.033 0.000 0.943 69 N CB -0.264 38.200 38.487 -0.038 0.000 1.266 69 N HN -0.243 7.828 8.380 -0.114 0.241 0.486 70 G N 5.065 113.866 108.800 0.001 0.000 2.225 70 G HA2 -0.463 3.611 3.960 0.014 0.000 0.264 70 G HA3 -0.463 3.501 3.960 0.007 0.000 0.264 70 G C -1.194 173.701 174.900 -0.009 0.000 1.060 70 G CA 0.551 45.653 45.100 0.004 0.000 0.833 70 G HN 0.168 8.466 8.290 0.014 0.000 0.498 71 R N -1.175 119.313 120.500 -0.019 0.000 2.560 71 R HA 0.022 4.342 4.340 -0.032 0.000 0.270 71 R C -0.720 175.571 176.300 -0.015 0.000 1.074 71 R CA -0.459 55.623 56.100 -0.030 0.000 1.140 71 R CB 2.160 32.423 30.300 -0.061 0.000 1.073 71 R HN -0.297 7.964 8.270 -0.016 0.000 0.527 72 K N 2.086 122.477 120.400 -0.016 0.000 2.262 72 K HA -0.059 4.259 4.320 -0.004 0.000 0.282 72 K C -1.008 175.588 176.600 -0.007 0.000 1.066 72 K CA -0.175 56.107 56.287 -0.008 0.000 0.901 72 K CB -0.119 32.376 32.500 -0.009 0.000 1.089 72 K HN 0.194 8.430 8.250 -0.023 0.000 0.476 73 I N 3.907 124.477 120.570 0.000 0.000 2.478 73 I HA 0.162 4.333 4.170 0.001 0.000 0.287 73 I C -0.300 175.818 176.117 0.002 0.000 1.042 73 I CA -0.577 60.725 61.300 0.004 0.000 1.067 73 I CB 2.521 40.530 38.000 0.016 0.000 1.233 73 I HN 0.539 8.635 8.210 0.002 0.115 0.431 74 L N 6.046 127.269 121.223 0.001 0.000 3.865 74 L HA -0.343 3.996 4.340 -0.002 0.000 0.408 74 L C 0.151 177.020 176.870 -0.002 0.000 1.209 74 L CA 0.661 55.500 54.840 -0.001 0.000 0.940 74 L CB -1.432 40.625 42.059 -0.003 0.000 1.971 74 L HN 0.743 8.973 8.230 0.000 0.000 0.899 75 G N -5.416 103.383 108.800 -0.001 0.000 2.184 75 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.264 75 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.264 75 G C -1.005 173.896 174.900 0.001 0.000 0.975 75 G CA -0.009 45.090 45.100 -0.001 0.000 0.642 75 G HN 0.084 8.350 8.290 -0.002 0.023 0.536 76 K N 1.004 121.404 120.400 0.001 0.000 2.376 76 K HA 0.292 4.615 4.320 0.004 0.000 0.257 76 K C -1.630 174.973 176.600 0.005 0.000 0.939 76 K CA -1.660 54.629 56.287 0.003 0.000 0.809 76 K CB 2.435 34.936 32.500 0.003 0.000 1.121 76 K HN -0.227 7.812 8.250 0.001 0.211 0.425 77 E N 7.881 128.085 120.200 0.007 0.000 2.217 77 E HA 0.129 4.709 4.350 0.004 -0.227 0.279 77 E C -0.300 176.308 176.600 0.012 0.000 1.068 77 E CA 0.029 56.434 56.400 0.008 0.000 0.882 77 E CB 0.708 30.413 29.700 0.009 0.000 1.039 77 E HN 0.421 8.786 8.360 0.008 0.000 0.418 78 V N 3.675 123.597 119.914 0.013 0.000 2.481 78 V HA 0.341 4.716 4.120 0.010 -0.249 0.286 78 V C -1.707 174.400 176.094 0.023 0.000 1.042 78 V CA -2.045 60.265 62.300 0.016 0.000 0.928 78 V CB 1.630 33.469 31.823 0.026 0.000 0.986 78 V HN 0.846 9.042 8.190 0.010 0.000 0.462 79 K N 4.936 125.352 120.400 0.026 0.000 2.183 79 K HA 0.313 4.737 4.320 0.047 -0.076 0.274 79 K C -1.552 175.081 176.600 0.056 0.000 1.009 79 K CA -1.242 55.077 56.287 0.054 0.000 0.888 79 K CB 1.308 33.865 32.500 0.095 0.000 1.078 79 K HN 0.416 8.571 8.250 0.014 0.103 0.459 80 V N 4.492 124.448 119.914 0.070 0.000 2.444 80 V HA 0.764 5.170 4.120 0.087 -0.233 0.294 80 V C -0.747 175.385 176.094 0.064 0.000 1.022 80 V CA -1.543 60.805 62.300 0.080 0.000 0.850 80 V CB 1.808 33.685 31.823 0.089 0.000 0.992 80 V HN 0.362 8.584 8.190 0.053 0.000 0.426 81 N N 6.278 125.060 118.700 0.136 0.000 2.455 81 N HA 0.266 4.991 4.740 -0.024 0.000 0.278 81 N C -2.224 173.341 175.510 0.091 0.000 1.291 81 N CA -1.312 51.794 53.050 0.094 0.000 0.780 81 N CB 4.471 43.071 38.487 0.188 0.000 1.520 81 N HN -0.064 8.463 8.380 0.245 0.000 0.486 82 W N -0.354 121.035 121.300 0.148 0.000 2.489 82 W HA -0.066 4.682 4.660 0.147 0.000 0.327 82 W C 0.276 176.867 176.519 0.121 0.000 1.436 82 W CA 0.879 58.302 57.345 0.130 0.000 1.315 82 W CB -0.172 29.345 29.460 0.095 0.000 1.373 82 W HN 0.447 8.776 8.180 0.249 0.000 0.557 83 A N 9.079 132.116 122.820 0.361 0.000 2.666 83 A HA 0.117 4.559 4.320 0.203 0.000 0.301 83 A C -0.318 177.356 177.584 0.150 0.000 1.470 83 A CA -0.041 52.130 52.037 0.225 0.000 1.159 83 A CB -0.869 18.227 19.000 0.159 0.000 1.116 83 A HN -0.123 8.252 8.150 0.375 0.000 0.548 84 T N 1.297 115.918 114.554 0.112 0.000 2.898 84 T HA 0.053 4.447 4.350 0.074 0.000 0.301 84 T C -0.618 174.090 174.700 0.013 0.000 1.049 84 T CA 0.291 62.428 62.100 0.061 0.000 1.095 84 T CB 0.710 69.604 68.868 0.043 0.000 0.976 84 T HN -0.403 7.904 8.240 0.111 0.000 0.539 85 T N -0.264 114.291 114.554 0.002 0.000 2.909 85 T HA 0.263 4.600 4.350 -0.022 0.000 0.299 85 T C -0.956 173.736 174.700 -0.013 0.000 1.073 85 T CA -2.828 59.263 62.100 -0.016 0.000 0.999 85 T CB 1.407 70.260 68.868 -0.025 0.000 1.098 85 T HN -0.211 8.033 8.240 0.007 0.000 0.477 86 P HA 0.066 4.478 4.420 -0.012 0.000 0.226 86 P C 0.284 177.576 177.300 -0.013 0.000 1.153 86 P CA 0.586 63.679 63.100 -0.013 0.000 0.777 86 P CB 0.454 32.147 31.700 -0.011 0.000 0.794 87 S N -1.574 114.118 115.700 -0.014 0.000 2.393 87 S HA -0.255 4.207 4.470 -0.013 0.000 0.235 87 S C 0.588 175.180 174.600 -0.014 0.000 1.061 87 S CA 1.958 60.150 58.200 -0.014 0.000 1.129 87 S CB -0.227 62.964 63.200 -0.015 0.000 1.011 87 S HN -0.070 8.175 8.310 -0.016 0.056 0.436 88 S N 0.169 115.859 115.700 -0.016 0.000 2.558 88 S HA -0.138 4.320 4.470 -0.019 0.000 0.293 88 S C 0.253 174.843 174.600 -0.016 0.000 1.292 88 S CA 0.853 59.042 58.200 -0.018 0.000 1.063 88 S CB 0.634 63.821 63.200 -0.023 0.000 0.831 88 S HN -0.137 8.163 8.310 -0.016 0.000 0.499 89 Q N 4.432 124.222 119.800 -0.016 0.000 2.304 89 Q HA 0.035 4.367 4.340 -0.013 0.000 0.204 89 Q C 0.978 176.969 176.000 -0.015 0.000 0.936 89 Q CA 0.656 56.451 55.803 -0.014 0.000 0.878 89 Q CB 0.262 28.992 28.738 -0.013 0.000 0.983 89 Q HN 0.304 8.564 8.270 -0.017 0.000 0.516 90 K N 2.947 123.337 120.400 -0.018 0.000 2.402 90 K HA -0.020 4.290 4.320 -0.017 0.000 0.285 90 K C -0.853 175.735 176.600 -0.020 0.000 1.054 90 K CA 0.461 56.736 56.287 -0.019 0.000 1.001 90 K CB 0.029 32.516 32.500 -0.022 0.000 0.946 90 K HN 0.167 8.405 8.250 -0.019 0.000 0.473 91 S N 2.931 118.620 115.700 -0.018 0.000 2.557 91 S HA 0.262 4.720 4.470 -0.020 0.000 0.291 91 S C -0.598 173.992 174.600 -0.016 0.000 1.116 91 S CA 0.285 58.475 58.200 -0.018 0.000 0.992 91 S CB 1.702 64.893 63.200 -0.015 0.000 1.028 91 S HN 0.270 8.571 8.310 -0.016 0.000 0.484 92 G N 4.213 113.002 108.800 -0.018 0.000 3.430 92 G HA2 0.168 4.120 3.960 -0.014 0.000 0.298 92 G HA3 0.168 4.118 3.960 -0.017 0.000 0.298 92 G C -2.594 172.296 174.900 -0.016 0.000 2.115 92 G CA 0.096 45.187 45.100 -0.016 0.000 0.686 92 G HN 0.053 8.331 8.290 -0.020 0.000 0.404 93 P HA 0.501 4.913 4.420 -0.013 0.000 0.275 93 P C -0.853 176.441 177.300 -0.010 0.000 1.270 93 P CA -0.333 62.760 63.100 -0.011 0.000 0.791 93 P CB 1.420 33.114 31.700 -0.009 0.000 1.089 94 S N -0.967 114.729 115.700 -0.008 0.000 2.766 94 S HA 0.150 4.616 4.470 -0.007 0.000 0.307 94 S C -0.957 173.641 174.600 -0.004 0.000 1.121 94 S CA -0.550 57.646 58.200 -0.006 0.000 0.980 94 S CB 1.774 64.971 63.200 -0.006 0.000 1.159 94 S HN -0.138 8.168 8.310 -0.007 0.000 0.546 95 S N -0.204 115.494 115.700 -0.003 0.000 2.532 95 S HA 0.310 4.779 4.470 -0.002 0.000 0.299 95 S C -0.757 173.842 174.600 -0.001 0.000 1.105 95 S CA -0.057 58.142 58.200 -0.002 0.000 1.018 95 S CB 0.670 63.868 63.200 -0.003 0.000 1.021 95 S HN 0.119 8.427 8.310 -0.004 0.000 0.483 96 G N 0.000 108.800 108.800 0.000 0.000 5.446 96 G HA2 0.000 nan 3.960 nan 0.000 0.244 96 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 96 G CA 0.000 45.101 45.100 0.001 0.000 0.502 96 G HN 0.000 8.290 8.290 0.000 0.000 0.925