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 2ctl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEQE DRALRSFKLS VTVDPKYHPK IIGRKGAVIT QIRLEHDVNI DATA SEQUENCE QFPDKDDGNQ PQDQITITGY EKNTEAARDA ILRIVGELEQ MSGPSSG 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 0.303 116.003 115.700 0.000 0.000 2.653 2 S HA 0.348 4.819 4.470 0.001 0.000 0.268 2 S C -0.874 173.727 174.600 0.000 0.000 1.153 2 S CA -0.198 58.003 58.200 0.000 0.000 1.036 2 S CB 1.338 64.539 63.200 0.000 0.000 1.103 2 S HN 0.838 9.148 8.310 0.000 0.000 0.466 3 S N 1.696 117.396 115.700 0.000 0.000 2.671 3 S HA 0.337 4.807 4.470 0.000 0.000 0.299 3 S C -0.956 173.645 174.600 0.000 0.000 1.116 3 S CA -0.151 58.049 58.200 0.000 0.000 0.912 3 S CB 2.099 65.299 63.200 -0.000 0.000 1.130 3 S HN 0.067 8.378 8.310 0.000 0.000 0.501 4 G N 0.210 109.010 108.800 0.000 0.000 4.695 4 G HA2 -0.027 3.933 3.960 0.001 0.000 0.229 4 G HA3 -0.027 3.934 3.960 0.001 0.000 0.229 4 G C -1.291 173.609 174.900 0.000 0.000 2.630 4 G CA -0.154 44.947 45.100 0.001 0.000 0.626 4 G HN 0.074 8.364 8.290 0.000 0.000 0.234 5 S N 1.951 117.651 115.700 -0.000 0.000 2.434 5 S HA 0.303 4.773 4.470 -0.001 0.000 0.318 5 S C -0.941 173.659 174.600 -0.001 0.000 1.062 5 S CA 0.221 58.421 58.200 -0.001 0.000 1.116 5 S CB 0.484 63.684 63.200 -0.001 0.000 0.977 5 S HN 0.081 8.391 8.310 -0.000 0.000 0.480 6 S N 4.237 119.937 115.700 -0.001 0.000 2.584 6 S HA 0.070 4.539 4.470 -0.002 0.000 0.280 6 S C -0.419 174.180 174.600 -0.001 0.000 1.162 6 S CA 0.523 58.722 58.200 -0.001 0.000 0.951 6 S CB 0.732 63.932 63.200 0.000 0.000 1.108 6 S HN 0.147 8.457 8.310 -0.000 0.000 0.464 7 G N 3.538 112.337 108.800 -0.002 0.000 2.415 7 G HA2 0.161 4.121 3.960 -0.001 0.000 0.269 7 G HA3 0.161 4.119 3.960 -0.004 0.000 0.269 7 G C -0.821 174.079 174.900 -0.000 0.000 1.209 7 G CA -0.336 44.763 45.100 -0.002 0.000 0.835 7 G HN 0.131 8.419 8.290 -0.003 0.000 0.534 8 E N 1.032 121.233 120.200 0.002 0.000 2.458 8 E HA -0.201 4.153 4.350 0.007 0.000 0.264 8 E C 0.071 176.674 176.600 0.005 0.000 1.097 8 E CA 0.362 56.766 56.400 0.005 0.000 0.973 8 E CB 0.490 30.194 29.700 0.007 0.000 0.963 8 E HN 0.038 8.399 8.360 0.001 0.000 0.451 9 Q N -0.058 119.749 119.800 0.011 0.000 2.313 9 Q HA 0.009 4.353 4.340 0.005 0.000 0.263 9 Q C -1.145 174.872 176.000 0.027 0.000 0.820 9 Q CA 0.425 56.237 55.803 0.014 0.000 0.974 9 Q CB 0.977 29.725 28.738 0.017 0.000 1.156 9 Q HN 0.050 8.329 8.270 0.014 0.000 0.517 10 E N -2.082 118.136 120.200 0.029 0.000 2.202 10 E HA -0.339 4.031 4.350 0.034 0.000 0.214 10 E C -0.347 176.289 176.600 0.059 0.000 1.303 10 E CA 0.665 57.088 56.400 0.038 0.000 0.714 10 E CB -1.235 28.485 29.700 0.033 0.000 1.130 10 E HN 0.102 8.476 8.360 0.024 0.000 0.356 11 D N 0.027 120.468 120.400 0.070 0.000 2.120 11 D HA -0.227 4.505 4.640 0.154 0.000 0.202 11 D C 1.410 177.765 176.300 0.092 0.000 0.972 11 D CA 2.925 56.994 54.000 0.116 0.000 0.837 11 D CB -0.298 40.580 40.800 0.130 0.000 0.989 11 D HN 0.337 8.734 8.370 0.056 0.006 0.469 12 R N -0.131 120.404 120.500 0.058 0.000 2.159 12 R HA -0.330 4.027 4.340 0.028 0.000 0.252 12 R C 1.701 178.021 176.300 0.034 0.000 1.144 12 R CA 2.998 59.120 56.100 0.036 0.000 0.961 12 R CB -0.719 29.597 30.300 0.027 0.000 0.877 12 R HN 0.201 8.503 8.270 0.054 0.000 0.444 13 A N -2.750 120.098 122.820 0.046 0.000 1.897 13 A HA -0.105 4.238 4.320 0.040 0.000 0.215 13 A C 2.448 180.079 177.584 0.078 0.000 1.181 13 A CA 1.990 54.058 52.037 0.052 0.000 0.620 13 A CB -0.684 18.346 19.000 0.051 0.000 0.821 13 A HN -0.146 8.027 8.150 0.049 0.006 0.443 14 L N -1.063 120.218 121.223 0.098 0.000 1.990 14 L HA -0.482 3.944 4.340 0.143 0.000 0.213 14 L C 2.238 179.157 176.870 0.083 0.000 1.072 14 L CA 3.150 58.071 54.840 0.135 0.000 0.755 14 L CB -0.282 41.902 42.059 0.209 0.000 0.889 14 L HN -0.714 7.503 8.230 0.093 0.068 0.432 15 R N -5.045 115.443 120.500 -0.020 0.000 2.193 15 R HA -0.340 3.757 4.340 -0.405 0.000 0.229 15 R C 1.221 177.487 176.300 -0.056 0.000 1.110 15 R CA 2.435 58.424 56.100 -0.185 0.000 0.988 15 R CB -0.554 29.629 30.300 -0.196 0.000 0.871 15 R HN 0.269 8.559 8.270 0.032 0.000 0.458 16 S N -1.115 114.594 115.700 0.016 0.000 2.685 16 S HA -0.058 4.407 4.470 -0.008 0.000 0.240 16 S C -0.939 173.696 174.600 0.059 0.000 0.967 16 S CA -0.516 57.696 58.200 0.020 0.000 1.009 16 S CB -0.049 63.157 63.200 0.011 0.000 0.776 16 S HN -0.453 7.690 8.310 0.032 0.187 0.467 17 F N 3.659 123.576 119.950 -0.056 0.000 2.420 17 F HA 0.024 4.535 4.527 -0.026 0.000 0.352 17 F C -2.517 173.254 175.800 -0.048 0.000 1.108 17 F CA -0.369 57.608 58.000 -0.038 0.000 1.162 17 F CB 1.519 40.506 39.000 -0.021 0.000 1.118 17 F HN -0.672 7.636 8.300 0.206 0.115 0.510 18 K N 8.949 128.871 120.400 -0.797 0.000 2.358 18 K HA 0.325 4.565 4.320 -0.404 -0.162 0.260 18 K C -1.544 174.503 176.600 -0.921 0.000 0.956 18 K CA -1.502 54.403 56.287 -0.637 0.000 0.834 18 K CB 2.338 34.644 32.500 -0.322 0.000 1.102 18 K HN 0.160 7.969 8.250 -0.736 0.000 0.431 19 L N 6.258 127.125 121.223 -0.595 0.000 2.334 19 L HA 0.427 4.516 4.340 -0.418 0.000 0.272 19 L C -2.062 174.716 176.870 -0.154 0.000 1.020 19 L CA -1.545 53.103 54.840 -0.319 0.000 0.812 19 L CB 3.718 45.819 42.059 0.070 0.000 1.264 19 L HN 0.906 8.818 8.230 -0.345 0.111 0.439 20 S N 3.147 118.791 115.700 -0.092 0.000 2.659 20 S HA 0.572 5.237 4.470 -0.061 -0.232 0.312 20 S C -0.732 173.865 174.600 -0.005 0.000 1.114 20 S CA -1.802 56.367 58.200 -0.052 0.000 1.063 20 S CB 1.743 64.913 63.200 -0.050 0.000 0.996 20 S HN -0.022 8.242 8.310 -0.077 0.000 0.478 21 V N 6.993 126.913 119.914 0.011 0.000 2.364 21 V HA 0.114 4.260 4.120 0.044 0.000 0.272 21 V C -0.432 175.717 176.094 0.092 0.000 1.036 21 V CA -1.086 61.243 62.300 0.049 0.000 0.880 21 V CB 1.052 32.904 31.823 0.049 0.000 0.991 21 V HN 0.570 8.645 8.190 -0.009 0.109 0.460 22 T N 9.765 124.367 114.554 0.081 0.000 2.738 22 T HA 0.180 4.704 4.350 0.088 -0.121 0.294 22 T C -0.818 173.952 174.700 0.116 0.000 0.914 22 T CA 0.338 62.490 62.100 0.085 0.000 1.052 22 T CB -0.339 68.562 68.868 0.054 0.000 0.897 22 T HN 0.454 8.732 8.240 0.063 0.000 0.522 23 V N 8.079 128.084 119.914 0.150 0.000 2.817 23 V HA 0.094 4.315 4.120 0.168 0.000 0.303 23 V C -1.518 174.617 176.094 0.068 0.000 1.151 23 V CA -1.249 61.161 62.300 0.184 0.000 0.929 23 V CB 4.806 36.811 31.823 0.303 0.000 1.030 23 V HN 0.664 8.928 8.190 0.155 0.019 0.427 24 D N 7.016 127.426 120.400 0.017 0.000 2.601 24 D HA -0.109 4.434 4.640 -0.163 0.000 0.229 24 D C 0.070 176.171 176.300 -0.332 0.000 1.140 24 D CA 1.134 55.030 54.000 -0.174 0.000 0.862 24 D CB 0.348 40.988 40.800 -0.268 0.000 1.192 24 D HN 0.125 8.557 8.370 0.103 0.000 0.480 25 P HA -0.090 3.787 4.420 -1.036 -0.079 0.239 25 P C -1.065 176.070 177.300 -0.275 0.000 1.184 25 P CA 1.200 63.995 63.100 -0.509 0.000 0.760 25 P CB 0.295 31.805 31.700 -0.316 0.000 0.884 26 K N -3.895 116.302 120.400 -0.339 0.000 2.076 26 K HA -0.178 4.019 4.320 -0.206 0.000 0.204 26 K C 1.342 177.813 176.600 -0.216 0.000 1.051 26 K CA 2.062 58.149 56.287 -0.334 0.000 0.949 26 K CB -0.610 31.576 32.500 -0.523 0.000 0.726 26 K HN -0.303 7.592 8.250 -0.420 0.103 0.443 27 Y N -3.360 116.952 120.300 0.019 0.000 2.519 27 Y HA -0.169 4.393 4.550 0.020 0.000 0.287 27 Y C 2.159 178.105 175.900 0.076 0.000 1.128 27 Y CA 0.512 58.642 58.100 0.049 0.000 1.282 27 Y CB -0.832 37.671 38.460 0.072 0.000 1.027 27 Y HN -0.822 7.175 8.280 -0.472 0.000 0.551 28 H N 0.769 119.860 119.070 0.036 0.000 2.252 28 H HA -0.296 4.210 4.556 -0.084 0.000 0.292 28 H C -0.847 174.276 175.328 -0.342 0.000 1.082 28 H CA 5.134 61.103 56.048 -0.131 0.000 1.229 28 H CB -1.655 28.068 29.762 -0.065 0.000 1.353 28 H HN -0.608 7.667 8.280 0.210 0.131 0.488 29 P HA -0.031 4.263 4.420 -0.211 0.000 0.234 29 P C 0.344 177.593 177.300 -0.085 0.000 1.167 29 P CA 1.675 64.701 63.100 -0.124 0.000 0.763 29 P CB -0.625 31.041 31.700 -0.056 0.000 0.835 30 K N -2.039 118.347 120.400 -0.024 0.000 2.202 30 K HA 0.013 4.336 4.320 0.005 0.000 0.201 30 K C 1.826 178.422 176.600 -0.006 0.000 1.051 30 K CA 1.006 57.305 56.287 0.019 0.000 0.977 30 K CB 0.316 32.884 32.500 0.114 0.000 0.792 30 K HN -0.231 7.792 8.250 0.012 0.235 0.469 31 I N -0.032 120.523 120.570 -0.026 0.000 2.202 31 I HA -0.448 3.739 4.170 0.028 0.000 0.242 31 I C 1.594 177.685 176.117 -0.043 0.000 1.091 31 I CA 3.581 64.876 61.300 -0.007 0.000 1.368 31 I CB 0.040 38.077 38.000 0.062 0.000 1.058 31 I HN 0.006 8.198 8.210 -0.030 0.000 0.410 32 I N -4.545 115.914 120.570 -0.185 0.000 2.143 32 I HA -0.492 3.653 4.170 -0.042 0.000 0.245 32 I C 0.431 176.525 176.117 -0.039 0.000 1.068 32 I CA 2.896 64.118 61.300 -0.130 0.000 1.326 32 I CB 0.148 38.012 38.000 -0.227 0.000 1.028 32 I HN -0.885 7.115 8.210 -0.350 0.000 0.412 33 G N -5.204 103.571 108.800 -0.042 0.000 2.422 33 G HA2 -0.328 3.627 3.960 -0.008 0.000 0.607 33 G HA3 -0.328 3.630 3.960 -0.004 0.000 0.607 33 G C -0.339 174.551 174.900 -0.017 0.000 1.270 33 G CA -0.453 44.638 45.100 -0.015 0.000 0.992 33 G HN -0.979 7.268 8.290 -0.064 0.005 0.499 34 R N 1.217 121.713 120.500 -0.007 0.000 2.070 34 R HA -0.364 3.971 4.340 -0.008 0.000 0.232 34 R C 1.548 177.843 176.300 -0.007 0.000 1.138 34 R CA 2.391 58.488 56.100 -0.006 0.000 0.936 34 R CB -0.163 30.136 30.300 -0.002 0.000 0.839 34 R HN 0.364 8.633 8.270 -0.002 0.000 0.429 35 K N -2.649 117.749 120.400 -0.003 0.000 2.329 35 K HA 0.029 4.347 4.320 -0.003 0.000 0.198 35 K C 0.042 176.642 176.600 0.001 0.000 1.085 35 K CA 0.433 56.719 56.287 -0.001 0.000 0.961 35 K CB 0.133 32.635 32.500 0.003 0.000 0.971 35 K HN -0.046 8.204 8.250 -0.000 0.000 0.502 36 G N -2.844 105.958 108.800 0.004 0.000 2.223 36 G HA2 -0.159 3.972 3.960 0.009 0.000 0.200 36 G HA3 -0.159 3.811 3.960 0.017 0.000 0.200 36 G C -1.179 173.736 174.900 0.025 0.000 1.061 36 G CA -0.426 44.682 45.100 0.014 0.000 0.790 36 G HN -0.501 7.792 8.290 0.004 0.000 0.498 37 A N 0.790 123.621 122.820 0.020 0.000 1.887 37 A HA 0.034 4.368 4.320 0.023 0.000 0.210 37 A C 1.164 178.765 177.584 0.029 0.000 1.221 37 A CA 1.614 53.664 52.037 0.022 0.000 0.635 37 A CB 0.147 19.155 19.000 0.014 0.000 0.881 37 A HN -0.399 7.760 8.150 0.014 0.000 0.456 38 V N 0.369 120.299 119.914 0.027 0.000 2.233 38 V HA -0.477 3.660 4.120 0.028 0.000 0.252 38 V C 2.101 178.228 176.094 0.054 0.000 1.063 38 V CA 3.525 65.845 62.300 0.034 0.000 1.032 38 V CB -0.842 30.999 31.823 0.030 0.000 0.645 38 V HN -0.249 7.953 8.190 0.020 0.000 0.446 39 I N -1.981 118.633 120.570 0.073 0.000 2.286 39 I HA -0.456 3.792 4.170 0.130 0.000 0.248 39 I C 1.225 177.398 176.117 0.092 0.000 1.115 39 I CA 2.933 64.303 61.300 0.116 0.000 1.392 39 I CB -0.381 37.728 38.000 0.182 0.000 1.065 39 I HN -0.699 7.547 8.210 0.060 0.000 0.418 40 T N 2.071 116.665 114.554 0.068 0.000 2.708 40 T HA -0.469 3.914 4.350 0.055 0.000 0.266 40 T C 1.794 176.517 174.700 0.038 0.000 1.037 40 T CA 5.334 67.464 62.100 0.050 0.000 1.146 40 T CB -0.600 68.290 68.868 0.037 0.000 0.865 40 T HN -0.900 7.276 8.240 0.062 0.101 0.435 41 Q N 1.850 121.667 119.800 0.030 0.000 2.014 41 Q HA -0.368 3.974 4.340 0.003 0.000 0.207 41 Q C 2.287 178.291 176.000 0.006 0.000 0.993 41 Q CA 3.372 59.182 55.803 0.012 0.000 0.850 41 Q CB -0.362 28.381 28.738 0.008 0.000 0.916 41 Q HN 0.138 8.427 8.270 0.033 0.000 0.417 42 I N -0.299 120.292 120.570 0.035 0.000 2.113 42 I HA -0.631 3.544 4.170 0.008 0.000 0.242 42 I C 2.183 178.357 176.117 0.095 0.000 1.064 42 I CA 4.510 65.851 61.300 0.067 0.000 1.320 42 I CB -0.453 37.627 38.000 0.134 0.000 1.028 42 I HN -0.586 7.652 8.210 0.048 0.000 0.406 43 R N -1.664 118.893 120.500 0.094 0.000 2.115 43 R HA -0.528 3.884 4.340 0.119 0.000 0.239 43 R C 2.767 179.104 176.300 0.063 0.000 1.133 43 R CA 3.805 59.958 56.100 0.087 0.000 0.935 43 R CB -0.215 30.119 30.300 0.056 0.000 0.853 43 R HN -0.545 7.776 8.270 0.085 0.000 0.433 44 L N -1.117 120.122 121.223 0.026 0.000 2.042 44 L HA -0.306 4.046 4.340 0.020 0.000 0.210 44 L C 2.101 178.953 176.870 -0.031 0.000 1.076 44 L CA 2.812 57.656 54.840 0.006 0.000 0.749 44 L CB -0.311 41.748 42.059 -0.001 0.000 0.893 44 L HN -0.179 8.066 8.230 0.026 0.000 0.432 45 E N -0.908 119.234 120.200 -0.097 0.000 2.097 45 E HA -0.355 3.894 4.350 -0.169 0.000 0.196 45 E C 1.840 178.254 176.600 -0.310 0.000 1.000 45 E CA 2.363 58.615 56.400 -0.246 0.000 0.804 45 E CB 0.192 29.655 29.700 -0.394 0.000 0.740 45 E HN 0.187 8.315 8.360 -0.070 0.190 0.454 46 H N -5.962 113.122 119.070 0.024 0.000 2.622 46 H HA 0.171 4.743 4.556 0.027 0.000 0.269 46 H C -0.874 174.484 175.328 0.050 0.000 0.977 46 H CA 0.718 56.784 56.048 0.031 0.000 1.179 46 H CB 1.259 31.037 29.762 0.027 0.000 1.458 46 H HN -0.432 7.801 8.280 -0.070 0.005 0.531 47 D N -3.415 117.056 120.400 0.118 0.000 2.775 47 D HA -0.298 4.375 4.640 0.063 0.004 0.235 47 D C -0.688 175.666 176.300 0.090 0.000 1.120 47 D CA 1.329 55.386 54.000 0.095 0.000 0.708 47 D CB -1.389 39.478 40.800 0.112 0.000 1.084 47 D HN 0.073 8.220 8.370 0.073 0.267 0.434 48 V N -7.423 112.543 119.914 0.088 0.000 3.181 48 V HA 0.363 4.494 4.120 0.020 0.000 0.314 48 V C -2.068 174.041 176.094 0.024 0.000 1.173 48 V CA -3.152 59.178 62.300 0.050 0.000 1.052 48 V CB 2.373 34.234 31.823 0.064 0.000 1.123 48 V HN -0.258 7.887 8.190 0.107 0.110 0.454 49 N N 0.111 118.810 118.700 -0.002 0.000 2.442 49 N HA 0.346 5.080 4.740 -0.010 0.000 0.274 49 N C -1.845 173.628 175.510 -0.061 0.000 1.002 49 N CA -0.658 52.379 53.050 -0.023 0.000 0.910 49 N CB 2.407 40.877 38.487 -0.029 0.000 1.244 49 N HN -0.185 8.193 8.380 -0.003 0.000 0.492 50 I N 4.646 125.162 120.570 -0.089 0.000 2.354 50 I HA 0.236 4.395 4.170 -0.239 -0.133 0.286 50 I C -1.394 174.543 176.117 -0.300 0.000 1.007 50 I CA -0.686 60.479 61.300 -0.226 0.000 1.167 50 I CB 0.912 38.766 38.000 -0.244 0.000 1.320 50 I HN 0.559 8.740 8.210 -0.047 0.000 0.458 51 Q N 7.801 127.392 119.800 -0.348 0.000 2.330 51 Q HA 0.373 4.638 4.340 -0.124 0.000 0.269 51 Q C -1.899 173.886 176.000 -0.359 0.000 1.022 51 Q CA -1.857 53.801 55.803 -0.242 0.000 0.796 51 Q CB 3.656 32.336 28.738 -0.098 0.000 1.271 51 Q HN 0.488 8.563 8.270 -0.324 0.000 0.450 52 F N 3.993 123.892 119.950 -0.086 0.000 2.377 52 F HA 0.362 4.784 4.527 -0.175 0.000 0.328 52 F C -1.010 174.782 175.800 -0.013 0.000 1.094 52 F CA -2.878 55.045 58.000 -0.129 0.000 1.093 52 F CB -0.473 38.388 39.000 -0.233 0.000 1.214 52 F HN 0.247 8.689 8.300 0.235 0.000 0.518 53 P HA 0.062 4.548 4.420 0.111 0.000 0.272 53 P C -2.017 175.384 177.300 0.169 0.000 1.230 53 P CA -0.591 62.615 63.100 0.176 0.000 0.788 53 P CB 1.148 32.961 31.700 0.188 0.000 0.949 54 D N 1.377 121.838 120.400 0.102 0.000 2.274 54 D HA -0.002 4.690 4.640 0.087 0.000 0.239 54 D C 0.866 177.200 176.300 0.056 0.000 1.104 54 D CA -0.931 53.114 54.000 0.076 0.000 0.840 54 D CB 1.736 42.567 40.800 0.052 0.000 1.100 54 D HN 0.107 8.525 8.370 0.081 0.000 0.477 55 K N 4.710 125.139 120.400 0.048 0.000 2.032 55 K HA -0.400 4.059 4.320 0.022 -0.126 0.209 55 K C 0.808 177.417 176.600 0.015 0.000 1.048 55 K CA 2.988 59.289 56.287 0.024 0.000 0.927 55 K CB -0.138 32.368 32.500 0.011 0.000 0.712 55 K HN 0.353 8.635 8.250 0.055 0.000 0.441 56 D N -2.281 118.129 120.400 0.016 0.000 2.149 56 D HA -0.236 4.408 4.640 0.006 0.000 0.194 56 D C 1.825 178.131 176.300 0.010 0.000 1.001 56 D CA 2.394 56.400 54.000 0.011 0.000 0.849 56 D CB -0.327 40.479 40.800 0.011 0.000 0.939 56 D HN -0.178 8.289 8.370 0.020 -0.085 0.449 57 D N -1.585 118.825 120.400 0.016 0.000 2.108 57 D HA -0.347 4.300 4.640 0.011 0.000 0.190 57 D C 1.398 177.703 176.300 0.009 0.000 0.995 57 D CA 3.010 57.019 54.000 0.014 0.000 0.834 57 D CB 0.614 41.426 40.800 0.020 0.000 0.967 57 D HN -0.691 7.593 8.370 0.022 0.099 0.446 58 G N -2.471 106.334 108.800 0.010 0.000 5.353 58 G HA2 -0.563 3.398 3.960 0.001 0.000 0.283 58 G HA3 -0.563 3.398 3.960 0.001 0.000 0.283 58 G C 0.145 175.047 174.900 0.004 0.000 1.457 58 G CA 1.004 46.106 45.100 0.004 0.000 0.951 58 G HN -0.516 7.782 8.290 0.015 0.000 0.731 59 N N 4.528 123.229 118.700 0.003 0.000 2.111 59 N HA -0.342 4.398 4.740 -0.001 0.000 0.197 59 N C 0.764 176.276 175.510 0.003 0.000 1.011 59 N CA 2.288 55.339 53.050 0.002 0.000 0.880 59 N CB 0.138 38.626 38.487 0.001 0.000 1.031 59 N HN -0.140 8.206 8.380 0.003 0.036 0.444 60 Q N -2.017 117.788 119.800 0.008 0.000 2.306 60 Q HA 0.230 4.575 4.340 0.008 0.000 0.241 60 Q C -2.229 173.782 176.000 0.018 0.000 0.948 60 Q CA -2.501 53.310 55.803 0.013 0.000 0.886 60 Q CB 0.481 29.230 28.738 0.019 0.000 1.227 60 Q HN -0.650 7.755 8.270 0.010 -0.129 0.457 61 P HA -0.031 4.393 4.420 0.007 0.000 0.271 61 P C -1.111 176.218 177.300 0.048 0.000 1.226 61 P CA -0.018 63.096 63.100 0.023 0.000 0.765 61 P CB 0.821 32.535 31.700 0.023 0.000 0.835 62 Q N -0.070 119.738 119.800 0.014 0.000 2.424 62 Q HA -0.134 4.269 4.340 0.105 0.000 0.204 62 Q C 0.606 176.521 176.000 -0.142 0.000 0.933 62 Q CA 1.282 57.090 55.803 0.008 0.000 0.929 62 Q CB 0.377 29.093 28.738 -0.037 0.000 1.037 62 Q HN 0.351 8.614 8.270 -0.011 0.000 0.511 63 D N -4.938 115.392 120.400 -0.116 0.000 2.354 63 D HA -0.031 4.410 4.640 -0.512 -0.108 0.209 63 D C 0.049 176.398 176.300 0.081 0.000 1.015 63 D CA 0.824 54.716 54.000 -0.179 0.000 0.867 63 D CB 0.450 41.191 40.800 -0.098 0.000 0.933 63 D HN -0.081 8.215 8.370 -0.047 0.046 0.520 64 Q N -2.072 117.814 119.800 0.144 0.000 2.256 64 Q HA 0.348 4.982 4.340 0.143 -0.209 0.254 64 Q C -0.176 175.947 176.000 0.205 0.000 0.916 64 Q CA -0.670 55.224 55.803 0.153 0.000 0.932 64 Q CB 1.413 30.192 28.738 0.068 0.000 1.207 64 Q HN -0.463 7.825 8.270 0.101 0.042 0.426 65 I N 5.278 125.915 120.570 0.111 0.000 2.362 65 I HA 0.143 4.254 4.170 -0.099 0.000 0.289 65 I C -0.425 175.610 176.117 -0.136 0.000 0.994 65 I CA -0.821 60.430 61.300 -0.081 0.000 1.158 65 I CB 1.654 39.527 38.000 -0.211 0.000 1.315 65 I HN 0.618 8.848 8.210 0.105 0.044 0.451 66 T N 9.432 123.882 114.554 -0.173 0.000 2.817 66 T HA 0.594 5.067 4.350 -0.126 -0.198 0.293 66 T C -0.666 173.925 174.700 -0.182 0.000 0.964 66 T CA -0.330 61.680 62.100 -0.150 0.000 1.085 66 T CB 0.655 69.454 68.868 -0.114 0.000 0.921 66 T HN 0.099 8.227 8.240 -0.188 0.000 0.502 67 I N 6.827 127.318 120.570 -0.132 0.000 2.548 67 I HA 0.702 5.027 4.170 -0.112 -0.222 0.287 67 I C -1.064 175.041 176.117 -0.019 0.000 1.103 67 I CA -1.140 60.110 61.300 -0.083 0.000 1.049 67 I CB 3.714 41.685 38.000 -0.047 0.000 1.232 67 I HN 0.469 8.601 8.210 -0.131 0.000 0.429 68 T N 7.824 122.372 114.554 -0.010 0.000 2.929 68 T HA 1.078 5.702 4.350 0.058 -0.239 0.284 68 T C 0.123 174.860 174.700 0.061 0.000 1.014 68 T CA -1.987 60.130 62.100 0.029 0.000 1.051 68 T CB 1.877 70.729 68.868 -0.027 0.000 1.028 68 T HN 0.404 8.621 8.240 -0.037 0.000 0.485 69 G N 1.899 110.749 108.800 0.083 0.000 2.359 69 G HA2 -0.168 3.644 3.960 -0.247 0.000 0.303 69 G HA3 -0.168 3.766 3.960 -0.045 0.000 0.303 69 G C -2.639 172.207 174.900 -0.090 0.000 1.293 69 G CA -0.209 44.844 45.100 -0.078 0.000 0.964 69 G HN -0.479 7.900 8.290 0.149 0.000 0.531 70 Y N -1.088 119.185 120.300 -0.045 0.000 2.729 70 Y HA -0.183 4.293 4.550 -0.123 0.000 0.331 70 Y C 1.515 177.150 175.900 -0.442 0.000 1.208 70 Y CA 0.315 58.319 58.100 -0.161 0.000 1.521 70 Y CB -0.498 37.897 38.460 -0.108 0.000 1.233 70 Y HN 0.206 8.301 8.280 -0.309 0.000 0.539 71 E N 5.139 124.946 120.200 -0.654 0.000 2.233 71 E HA -0.608 1.755 4.350 -3.311 0.000 0.210 71 E C 1.726 177.931 176.600 -0.659 0.000 1.046 71 E CA 4.127 59.689 56.400 -1.396 0.000 0.844 71 E CB 0.126 29.338 29.700 -0.814 0.000 0.741 71 E HN 0.555 8.690 8.360 -0.375 0.000 0.465 72 K N -2.231 117.988 120.400 -0.300 0.000 1.973 72 K HA -0.206 4.010 4.320 -0.174 0.000 0.210 72 K C 2.052 178.570 176.600 -0.137 0.000 1.045 72 K CA 2.828 59.012 56.287 -0.172 0.000 0.937 72 K CB -0.948 31.486 32.500 -0.110 0.000 0.721 72 K HN 0.169 8.269 8.250 -0.215 0.021 0.438 73 N N -1.419 117.247 118.700 -0.056 0.000 2.018 73 N HA -0.279 4.455 4.740 -0.010 0.000 0.196 73 N C 2.112 177.553 175.510 -0.115 0.000 1.043 73 N CA 3.227 56.269 53.050 -0.014 0.000 0.856 73 N CB -0.616 37.955 38.487 0.139 0.000 1.042 73 N HN -0.033 8.349 8.380 0.004 0.000 0.423 74 T N -0.600 113.899 114.554 -0.093 0.000 2.620 74 T HA -0.490 3.858 4.350 -0.003 0.000 0.267 74 T C 1.897 176.551 174.700 -0.076 0.000 1.044 74 T CA 4.256 66.336 62.100 -0.033 0.000 1.161 74 T CB -0.323 68.632 68.868 0.146 0.000 0.862 74 T HN 0.192 8.373 8.240 -0.097 0.000 0.438 75 E N 0.329 120.460 120.200 -0.115 0.000 2.110 75 E HA -0.359 3.977 4.350 -0.022 0.000 0.193 75 E C 2.149 178.658 176.600 -0.153 0.000 0.988 75 E CA 2.873 59.221 56.400 -0.087 0.000 0.804 75 E CB -0.564 29.084 29.700 -0.085 0.000 0.745 75 E HN -0.505 7.744 8.360 -0.186 -0.001 0.458 76 A N -1.468 121.198 122.820 -0.256 0.000 1.972 76 A HA -0.231 3.957 4.320 -0.220 0.000 0.219 76 A C 1.286 178.458 177.584 -0.688 0.000 1.169 76 A CA 2.491 54.281 52.037 -0.412 0.000 0.635 76 A CB -0.823 17.919 19.000 -0.431 0.000 0.810 76 A HN -0.159 7.740 8.150 -0.230 0.113 0.446 77 A N -2.283 120.144 122.820 -0.655 0.000 1.943 77 A HA 0.037 4.163 4.320 -0.322 0.000 0.213 77 A C 1.309 178.830 177.584 -0.105 0.000 1.181 77 A CA 1.774 53.602 52.037 -0.348 0.000 0.653 77 A CB 0.362 19.287 19.000 -0.125 0.000 0.833 77 A HN -0.294 7.428 8.150 -0.486 0.137 0.451 78 R N -1.877 118.571 120.500 -0.087 0.000 2.193 78 R HA -0.329 4.003 4.340 -0.013 0.000 0.229 78 R C 1.729 178.023 176.300 -0.010 0.000 1.110 78 R CA 2.538 58.623 56.100 -0.025 0.000 0.988 78 R CB -0.746 29.554 30.300 0.001 0.000 0.871 78 R HN 0.348 8.443 8.270 -0.114 0.107 0.458 79 D N -1.094 119.285 120.400 -0.034 0.000 2.178 79 D HA -0.186 4.454 4.640 -0.001 0.000 0.202 79 D C 1.200 177.507 176.300 0.012 0.000 0.974 79 D CA 2.832 56.825 54.000 -0.011 0.000 0.841 79 D CB 0.013 40.798 40.800 -0.025 0.000 0.953 79 D HN -0.415 7.866 8.370 -0.080 0.041 0.478 80 A N 0.156 122.991 122.820 0.024 0.000 1.841 80 A HA -0.233 4.114 4.320 0.046 0.000 0.214 80 A C 2.018 179.632 177.584 0.051 0.000 1.195 80 A CA 3.043 55.110 52.037 0.051 0.000 0.611 80 A CB -0.581 18.471 19.000 0.087 0.000 0.835 80 A HN -0.564 7.462 8.150 0.006 0.128 0.443 81 I N -2.520 118.090 120.570 0.067 0.000 2.229 81 I HA -0.607 3.633 4.170 0.116 0.000 0.250 81 I C 1.979 178.138 176.117 0.070 0.000 1.096 81 I CA 3.689 65.046 61.300 0.095 0.000 1.358 81 I CB -0.354 37.717 38.000 0.118 0.000 1.047 81 I HN -0.805 7.442 8.210 0.061 0.000 0.422 82 L N -2.661 118.590 121.223 0.047 0.000 2.102 82 L HA -0.295 4.062 4.340 0.030 0.000 0.202 82 L C 1.880 178.747 176.870 -0.004 0.000 1.076 82 L CA 2.617 57.472 54.840 0.025 0.000 0.761 82 L CB -0.564 41.512 42.059 0.028 0.000 0.921 82 L HN -0.900 7.336 8.230 0.043 0.020 0.444 83 R N -1.117 119.386 120.500 0.004 0.000 2.204 83 R HA -0.409 3.927 4.340 -0.007 0.000 0.253 83 R C 2.890 179.177 176.300 -0.022 0.000 1.172 83 R CA 3.330 59.428 56.100 -0.004 0.000 0.994 83 R CB -0.199 30.107 30.300 0.010 0.000 0.874 83 R HN -0.135 8.092 8.270 0.015 0.052 0.462 84 I N -1.332 119.223 120.570 -0.025 0.000 2.272 84 I HA -0.265 3.879 4.170 -0.043 0.000 0.235 84 I C 1.890 177.928 176.117 -0.132 0.000 1.071 84 I CA 3.077 64.346 61.300 -0.052 0.000 1.374 84 I CB 0.475 38.461 38.000 -0.024 0.000 1.121 84 I HN -0.263 7.903 8.210 -0.006 0.040 0.420 85 V N 0.375 120.176 119.914 -0.188 0.000 2.353 85 V HA -0.654 3.024 4.120 -0.736 0.000 0.260 85 V C 1.919 177.793 176.094 -0.368 0.000 1.091 85 V CA 4.726 66.756 62.300 -0.451 0.000 1.088 85 V CB -0.494 31.124 31.823 -0.342 0.000 0.672 85 V HN -0.704 7.423 8.190 -0.105 0.000 0.455 86 G N -2.605 106.089 108.800 -0.176 0.000 2.421 86 G HA2 -0.364 3.535 3.960 -0.102 0.000 0.216 86 G HA3 -0.364 3.554 3.960 -0.069 0.000 0.216 86 G C 0.709 175.548 174.900 -0.103 0.000 1.171 86 G CA 2.111 47.145 45.100 -0.111 0.000 0.775 86 G HN -0.178 8.006 8.290 -0.128 0.029 0.543 87 E N 2.218 122.361 120.200 -0.094 0.000 2.072 87 E HA -0.262 4.060 4.350 -0.048 0.000 0.190 87 E C 2.326 178.878 176.600 -0.080 0.000 0.982 87 E CA 2.186 58.545 56.400 -0.067 0.000 0.803 87 E CB -0.519 29.152 29.700 -0.048 0.000 0.755 87 E HN -0.016 8.200 8.360 -0.094 0.088 0.453 88 L N -0.391 120.751 121.223 -0.136 0.000 1.971 88 L HA -0.405 3.899 4.340 -0.060 0.000 0.215 88 L C 2.435 179.258 176.870 -0.078 0.000 1.072 88 L CA 3.051 57.815 54.840 -0.126 0.000 0.758 88 L CB -0.749 41.164 42.059 -0.243 0.000 0.889 88 L HN -0.284 7.843 8.230 -0.173 0.000 0.433 89 E N -1.560 118.557 120.200 -0.139 0.000 2.136 89 E HA -0.460 3.954 4.350 0.106 0.000 0.208 89 E C 1.602 178.212 176.600 0.017 0.000 1.035 89 E CA 2.887 59.285 56.400 -0.003 0.000 0.838 89 E CB -0.436 29.258 29.700 -0.011 0.000 0.748 89 E HN -0.426 7.757 8.360 -0.296 0.000 0.459 90 Q N -3.093 116.701 119.800 -0.010 0.000 2.123 90 Q HA -0.155 4.191 4.340 0.009 0.000 0.199 90 Q C 0.932 176.935 176.000 0.005 0.000 0.966 90 Q CA 0.703 56.507 55.803 0.000 0.000 0.845 90 Q CB 0.472 29.205 28.738 -0.008 0.000 0.907 90 Q HN -0.762 7.482 8.270 -0.035 0.005 0.439 91 M N 0.142 119.742 119.600 -0.001 0.000 2.226 91 M HA -0.191 4.290 4.480 0.002 0.000 0.377 91 M C -0.446 175.864 176.300 0.017 0.000 1.309 91 M CA 1.952 57.256 55.300 0.006 0.000 0.874 91 M CB -0.196 32.406 32.600 0.004 0.000 1.902 91 M HN -0.322 7.871 8.290 -0.015 0.088 0.485 92 S N 2.010 117.718 115.700 0.014 0.000 3.586 92 S HA -0.193 4.285 4.470 0.012 0.000 0.309 92 S C -0.598 174.012 174.600 0.016 0.000 1.195 92 S CA 0.379 58.588 58.200 0.015 0.000 0.895 92 S CB 0.017 63.229 63.200 0.020 0.000 0.983 92 S HN 0.366 8.682 8.310 0.010 0.000 0.563 93 G N -0.313 108.495 108.800 0.014 0.000 2.537 93 G HA2 0.394 4.364 3.960 0.016 0.000 0.323 93 G HA3 0.394 4.428 3.960 0.016 -0.065 0.323 93 G C -2.890 172.016 174.900 0.010 0.000 1.207 93 G CA -1.475 43.633 45.100 0.014 0.000 0.976 93 G HN -0.407 7.860 8.290 0.012 0.030 0.487 94 P HA 0.083 4.507 4.420 0.007 0.000 0.267 94 P C -1.072 176.232 177.300 0.006 0.000 1.328 94 P CA -0.023 63.081 63.100 0.008 0.000 0.990 94 P CB -0.283 31.421 31.700 0.008 0.000 1.168 95 S N 4.742 120.445 115.700 0.005 0.000 2.422 95 S HA 0.104 4.576 4.470 0.004 0.000 0.298 95 S C -0.098 174.504 174.600 0.004 0.000 1.118 95 S CA -0.440 57.762 58.200 0.004 0.000 1.083 95 S CB 0.511 63.713 63.200 0.003 0.000 0.971 95 S HN -0.054 8.259 8.310 0.005 0.000 0.478 96 S N 4.118 119.820 115.700 0.003 0.000 2.632 96 S HA 0.265 4.737 4.470 0.003 0.000 0.267 96 S C 0.145 174.747 174.600 0.002 0.000 1.276 96 S CA 0.213 58.415 58.200 0.003 0.000 0.998 96 S CB 0.496 63.698 63.200 0.003 0.000 0.953 96 S HN 0.385 8.697 8.310 0.004 0.000 0.547 97 G N 0.000 108.801 108.800 0.002 0.000 5.446 97 G HA2 0.000 nan 3.960 nan 0.000 0.244 97 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 97 G CA 0.000 45.101 45.100 0.002 0.000 0.502 97 G HN 0.000 8.291 8.290 0.002 0.000 0.925