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 1yur_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAAEPLTELE ESIETVVTTF FTFARQEGRK DSLSVNEFKE LVTQQLPHLL DATA SEQUENCE KDVGSLDEKM KSLDVNQDSE LKFNEYWRLI GELAKEIRKK KDLKIRKK 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 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 A N 1.089 123.909 122.820 -0.000 0.000 2.566 2 A HA 0.403 4.777 4.320 0.004 -0.052 0.297 2 A C -2.377 175.209 177.584 0.003 0.000 1.059 2 A CA -0.273 51.765 52.037 0.003 0.000 0.691 2 A CB 1.614 20.616 19.000 0.004 0.000 1.282 2 A HN 0.665 8.814 8.150 -0.001 0.000 0.401 3 A N 1.100 123.923 122.820 0.005 0.000 3.368 3 A HA 0.484 4.806 4.320 0.004 0.000 0.211 3 A C -0.838 176.749 177.584 0.006 0.000 1.004 3 A CA 0.143 52.183 52.037 0.005 0.000 1.059 3 A CB 0.450 19.452 19.000 0.004 0.000 1.298 3 A HN 0.418 8.572 8.150 0.006 0.000 0.613 4 E N 0.995 121.199 120.200 0.007 0.000 2.312 4 E HA 0.380 4.735 4.350 0.008 0.000 0.267 4 E C -2.198 174.408 176.600 0.009 0.000 0.894 4 E CA -2.632 53.773 56.400 0.009 0.000 0.773 4 E CB 0.616 30.322 29.700 0.011 0.000 1.241 4 E HN 0.058 8.422 8.360 0.008 0.000 0.432 5 P HA 0.153 4.578 4.420 0.009 0.000 0.230 5 P C -1.221 176.086 177.300 0.012 0.000 1.791 5 P CA -0.377 62.729 63.100 0.010 0.000 1.020 5 P CB -2.204 29.501 31.700 0.008 0.000 1.977 6 L N -1.139 120.092 121.223 0.013 0.000 2.453 6 L HA 0.301 4.653 4.340 0.019 0.000 0.261 6 L C -1.014 175.866 176.870 0.017 0.000 1.179 6 L CA 0.598 55.448 54.840 0.017 0.000 0.813 6 L CB 0.297 42.367 42.059 0.018 0.000 1.110 6 L HN -0.253 7.901 8.230 0.012 0.083 0.466 7 T N 0.541 115.107 114.554 0.021 0.000 2.896 7 T HA 0.193 4.554 4.350 0.018 0.000 0.297 7 T C 0.484 175.200 174.700 0.027 0.000 1.108 7 T CA -1.079 61.033 62.100 0.021 0.000 1.004 7 T CB 2.835 71.715 68.868 0.020 0.000 1.159 7 T HN -0.266 7.989 8.240 0.025 0.000 0.499 8 E N 2.520 122.735 120.200 0.026 0.000 2.136 8 E HA -0.383 3.983 4.350 0.026 0.000 0.202 8 E C 2.278 178.904 176.600 0.043 0.000 1.019 8 E CA 4.310 60.728 56.400 0.029 0.000 0.819 8 E CB -0.422 29.293 29.700 0.025 0.000 0.739 8 E HN 0.472 8.845 8.360 0.021 0.000 0.458 9 L N -2.213 119.039 121.223 0.048 0.000 1.989 9 L HA -0.275 4.112 4.340 0.079 0.000 0.211 9 L C 2.289 179.206 176.870 0.079 0.000 1.071 9 L CA 3.415 58.295 54.840 0.067 0.000 0.749 9 L CB -1.536 40.557 42.059 0.056 0.000 0.890 9 L HN -0.034 8.207 8.230 0.039 0.013 0.431 10 E N -0.837 119.399 120.200 0.059 0.000 2.058 10 E HA -0.388 4.001 4.350 0.066 0.000 0.194 10 E C 2.471 179.111 176.600 0.067 0.000 0.997 10 E CA 2.831 59.267 56.400 0.059 0.000 0.801 10 E CB -0.790 28.933 29.700 0.039 0.000 0.746 10 E HN -0.348 7.959 8.360 0.046 0.081 0.450 11 E N -0.632 119.600 120.200 0.052 0.000 2.085 11 E HA -0.434 3.940 4.350 0.039 0.000 0.194 11 E C 2.415 179.048 176.600 0.055 0.000 0.994 11 E CA 3.441 59.867 56.400 0.044 0.000 0.801 11 E CB -0.244 29.474 29.700 0.030 0.000 0.743 11 E HN 0.415 8.693 8.360 0.045 0.109 0.453 12 S N 0.314 116.058 115.700 0.073 0.000 2.368 12 S HA -0.273 4.224 4.470 0.045 0.000 0.225 12 S C 2.158 176.837 174.600 0.132 0.000 1.030 12 S CA 4.253 62.502 58.200 0.083 0.000 0.999 12 S CB -0.390 62.870 63.200 0.100 0.000 0.844 12 S HN -0.068 8.158 8.310 0.076 0.129 0.459 13 I N 1.572 122.268 120.570 0.211 0.000 2.202 13 I HA -0.549 3.989 4.170 0.612 0.000 0.242 13 I C 1.311 177.563 176.117 0.225 0.000 1.091 13 I CA 4.227 65.742 61.300 0.358 0.000 1.368 13 I CB -0.040 38.130 38.000 0.284 0.000 1.058 13 I HN -0.230 8.007 8.210 0.172 0.076 0.410 14 E N -0.343 119.929 120.200 0.119 0.000 2.085 14 E HA -0.381 4.012 4.350 0.072 0.000 0.194 14 E C 2.280 178.902 176.600 0.035 0.000 0.994 14 E CA 3.365 59.806 56.400 0.069 0.000 0.801 14 E CB -1.010 28.719 29.700 0.048 0.000 0.743 14 E HN 0.478 8.793 8.360 0.106 0.108 0.453 15 T N 3.484 118.051 114.554 0.021 0.000 2.652 15 T HA -0.414 3.923 4.350 -0.021 0.000 0.267 15 T C 2.069 176.712 174.700 -0.094 0.000 1.039 15 T CA 4.844 66.930 62.100 -0.024 0.000 1.153 15 T CB -0.027 68.828 68.868 -0.021 0.000 0.863 15 T HN -0.155 8.109 8.240 0.041 0.000 0.428 16 V N 1.899 121.741 119.914 -0.121 0.000 2.231 16 V HA -0.469 3.411 4.120 -0.401 0.000 0.248 16 V C 1.680 177.482 176.094 -0.487 0.000 1.054 16 V CA 4.848 66.944 62.300 -0.340 0.000 1.015 16 V CB -0.472 31.093 31.823 -0.430 0.000 0.638 16 V HN -0.070 8.099 8.190 -0.036 0.000 0.444 17 V N -3.782 116.051 119.914 -0.135 0.000 2.332 17 V HA -0.438 3.732 4.120 0.084 0.000 0.248 17 V C 2.182 178.271 176.094 -0.008 0.000 1.055 17 V CA 4.339 66.633 62.300 -0.010 0.000 1.038 17 V CB -0.652 31.200 31.823 0.048 0.000 0.651 17 V HN 0.036 8.251 8.190 0.043 0.000 0.450 18 T N 0.566 115.118 114.554 -0.004 0.000 2.788 18 T HA -0.284 4.174 4.350 0.179 0.000 0.268 18 T C 2.132 176.869 174.700 0.061 0.000 1.044 18 T CA 4.709 66.856 62.100 0.079 0.000 1.139 18 T CB -0.375 68.529 68.868 0.060 0.000 0.867 18 T HN 0.313 8.543 8.240 -0.017 0.000 0.454 19 T N 4.022 118.515 114.554 -0.102 0.000 2.881 19 T HA -0.373 3.984 4.350 0.011 0.000 0.270 19 T C 1.167 175.837 174.700 -0.050 0.000 1.068 19 T CA 4.515 66.555 62.100 -0.099 0.000 1.131 19 T CB -0.309 68.450 68.868 -0.181 0.000 0.871 19 T HN 0.160 8.196 8.240 -0.180 0.096 0.479 20 F N -0.643 119.310 119.950 0.005 0.000 2.161 20 F HA -0.377 4.101 4.527 -0.082 0.000 0.300 20 F C 1.586 177.423 175.800 0.061 0.000 1.089 20 F CA 2.531 60.497 58.000 -0.057 0.000 1.282 20 F CB -0.926 37.959 39.000 -0.192 0.000 1.010 20 F HN -0.700 7.173 8.300 -0.538 0.105 0.485 21 F N -0.507 119.540 119.950 0.162 0.000 2.074 21 F HA -0.084 4.514 4.527 0.118 0.000 0.293 21 F C 1.676 177.554 175.800 0.130 0.000 1.116 21 F CA 0.951 59.021 58.000 0.117 0.000 1.212 21 F CB 0.511 39.553 39.000 0.070 0.000 0.998 21 F HN -0.282 8.070 8.300 0.331 0.147 0.471 22 T N 2.959 117.706 114.554 0.322 0.000 4.099 22 T HA -0.045 4.392 4.350 0.146 0.000 0.223 22 T C -0.413 174.400 174.700 0.188 0.000 0.968 22 T CA 0.812 63.014 62.100 0.171 0.000 0.966 22 T CB -1.980 66.928 68.868 0.067 0.000 1.328 22 T HN 0.125 8.432 8.240 0.293 0.109 0.783 23 F N 4.553 124.559 119.950 0.093 0.000 2.123 23 F HA 0.096 4.713 4.527 0.041 -0.065 0.289 23 F C -0.641 175.190 175.800 0.052 0.000 1.099 23 F CA 1.147 59.190 58.000 0.071 0.000 1.234 23 F CB 1.558 40.622 39.000 0.108 0.000 1.034 23 F HN -0.133 8.331 8.300 0.426 0.092 0.479 24 A N -2.859 119.863 122.820 -0.163 0.000 3.455 24 A HA 0.060 4.280 4.320 -0.167 0.000 0.225 24 A C -1.724 175.843 177.584 -0.028 0.000 1.052 24 A CA 0.090 52.001 52.037 -0.210 0.000 1.005 24 A CB 0.461 19.203 19.000 -0.430 0.000 1.318 24 A HN -0.116 8.138 8.150 0.173 0.000 0.639 25 R N -1.287 119.239 120.500 0.044 0.000 2.331 25 R HA -0.343 4.039 4.340 0.071 0.000 0.335 25 R C -1.699 174.688 176.300 0.145 0.000 1.089 25 R CA 0.694 56.837 56.100 0.073 0.000 0.921 25 R CB -1.486 28.829 30.300 0.025 0.000 2.657 25 R HN -0.003 8.298 8.270 0.051 0.000 0.496 26 Q N 4.059 123.999 119.800 0.234 0.000 2.533 26 Q HA 0.183 4.655 4.340 0.220 0.000 0.251 26 Q C -1.635 174.562 176.000 0.328 0.000 0.966 26 Q CA -0.382 55.590 55.803 0.281 0.000 0.714 26 Q CB 2.426 31.389 28.738 0.375 0.000 1.284 26 Q HN 0.087 8.511 8.270 0.257 0.000 0.478 27 E N 5.097 125.442 120.200 0.241 0.000 2.349 27 E HA -0.021 4.582 4.350 0.422 0.000 0.262 27 E C 0.549 177.249 176.600 0.167 0.000 1.088 27 E CA -0.055 56.497 56.400 0.253 0.000 0.899 27 E CB 0.422 30.214 29.700 0.154 0.000 1.044 27 E HN 0.219 8.684 8.360 0.175 0.000 0.420 28 G N 1.153 110.035 108.800 0.136 0.000 2.305 28 G HA2 -0.350 3.628 3.960 0.030 0.000 0.287 28 G HA3 -0.350 3.638 3.960 0.046 0.000 0.287 28 G C -0.559 174.333 174.900 -0.013 0.000 1.036 28 G CA 0.520 45.648 45.100 0.046 0.000 0.887 28 G HN 0.268 8.673 8.290 0.192 0.000 0.505 29 R N 0.245 120.699 120.500 -0.076 0.000 2.340 29 R HA 0.010 4.297 4.340 -0.088 0.000 0.300 29 R C -0.395 175.784 176.300 -0.201 0.000 1.069 29 R CA 0.151 56.162 56.100 -0.147 0.000 0.984 29 R CB 0.531 30.714 30.300 -0.194 0.000 1.003 29 R HN -0.107 8.102 8.270 -0.077 0.015 0.459 30 K N 4.682 124.986 120.400 -0.160 0.000 2.521 30 K HA 0.038 4.279 4.320 -0.132 0.000 0.182 30 K C -0.672 175.816 176.600 -0.186 0.000 1.096 30 K CA 0.518 56.717 56.287 -0.147 0.000 1.167 30 K CB 0.105 32.540 32.500 -0.109 0.000 1.596 30 K HN 0.214 8.377 8.250 -0.145 0.000 0.467 31 D N -1.145 119.144 120.400 -0.185 0.000 2.772 31 D HA 0.068 4.573 4.640 -0.225 0.000 0.255 31 D C -0.509 175.548 176.300 -0.405 0.000 1.206 31 D CA -1.047 52.811 54.000 -0.237 0.000 1.126 31 D CB 1.218 41.928 40.800 -0.150 0.000 1.012 31 D HN -0.117 8.155 8.370 -0.163 0.000 0.322 32 S N 0.033 115.451 115.700 -0.471 0.000 2.546 32 S HA 0.064 4.171 4.470 -0.604 0.000 0.265 32 S C -0.444 174.004 174.600 -0.252 0.000 1.190 32 S CA -0.530 57.377 58.200 -0.487 0.000 1.014 32 S CB 0.852 63.769 63.200 -0.472 0.000 1.087 32 S HN 0.049 8.125 8.310 -0.390 0.000 0.525 33 L N -2.085 119.046 121.223 -0.154 0.000 2.891 33 L HA 0.220 4.478 4.340 -0.137 0.000 0.216 33 L C 0.129 176.984 176.870 -0.024 0.000 1.209 33 L CA -0.878 53.906 54.840 -0.093 0.000 0.957 33 L CB 0.683 42.712 42.059 -0.051 0.000 1.876 33 L HN 0.033 8.204 8.230 -0.097 0.000 0.532 34 S N -1.780 113.937 115.700 0.027 0.000 2.669 34 S HA 0.154 4.632 4.470 0.014 0.000 0.270 34 S C 1.791 176.462 174.600 0.119 0.000 1.225 34 S CA 0.005 58.233 58.200 0.047 0.000 0.991 34 S CB 0.759 63.985 63.200 0.042 0.000 0.987 34 S HN 0.339 9.091 8.310 0.034 -0.422 0.552 35 V N 2.733 122.708 119.914 0.102 0.000 2.283 35 V HA -0.407 3.817 4.120 0.174 0.000 0.243 35 V C 1.373 177.612 176.094 0.241 0.000 1.039 35 V CA 4.507 66.901 62.300 0.157 0.000 1.016 35 V CB -0.527 31.343 31.823 0.078 0.000 0.650 35 V HN -0.232 7.993 8.190 0.058 0.000 0.449 36 N N -0.712 118.076 118.700 0.147 0.000 2.084 36 N HA -0.424 4.392 4.740 0.127 0.000 0.190 36 N C 1.591 177.173 175.510 0.119 0.000 1.030 36 N CA 3.618 56.740 53.050 0.120 0.000 0.849 36 N CB -0.018 38.513 38.487 0.074 0.000 1.012 36 N HN -0.651 7.792 8.380 0.106 0.000 0.423 37 E N 0.825 121.099 120.200 0.123 0.000 2.068 37 E HA -0.425 3.981 4.350 0.094 0.000 0.207 37 E C 1.727 178.418 176.600 0.152 0.000 1.032 37 E CA 3.209 59.683 56.400 0.123 0.000 0.839 37 E CB -0.209 29.561 29.700 0.117 0.000 0.758 37 E HN -0.101 8.327 8.360 0.113 0.000 0.457 38 F N 0.726 120.727 119.950 0.086 0.000 2.063 38 F HA -0.542 4.080 4.527 0.159 0.000 0.298 38 F C 1.481 177.343 175.800 0.104 0.000 1.105 38 F CA 3.799 61.873 58.000 0.124 0.000 1.215 38 F CB -0.079 39.006 39.000 0.143 0.000 0.972 38 F HN 0.189 8.582 8.300 0.342 0.113 0.483 39 K N -1.144 119.129 120.400 -0.212 0.000 2.074 39 K HA -0.459 3.476 4.320 -0.641 0.000 0.209 39 K C 2.302 178.775 176.600 -0.213 0.000 1.048 39 K CA 3.242 59.350 56.287 -0.298 0.000 0.926 39 K CB -0.676 31.814 32.500 -0.016 0.000 0.713 39 K HN -0.179 8.119 8.250 0.200 0.072 0.444 40 E N -0.984 119.164 120.200 -0.087 0.000 2.107 40 E HA -0.252 4.067 4.350 -0.052 0.000 0.191 40 E C 2.814 179.385 176.600 -0.047 0.000 0.982 40 E CA 2.618 58.991 56.400 -0.045 0.000 0.809 40 E CB -0.057 29.646 29.700 0.005 0.000 0.756 40 E HN -0.243 8.020 8.360 -0.028 0.080 0.459 41 L N -1.063 120.139 121.223 -0.034 0.000 1.976 41 L HA -0.274 4.143 4.340 0.051 -0.046 0.209 41 L C 2.472 179.305 176.870 -0.062 0.000 1.071 41 L CA 3.241 58.094 54.840 0.021 0.000 0.746 41 L CB -0.012 42.148 42.059 0.169 0.000 0.890 41 L HN 0.287 8.315 8.230 -0.031 0.184 0.432 42 V N -3.528 116.251 119.914 -0.225 0.000 2.287 42 V HA -0.518 3.536 4.120 -0.110 0.000 0.248 42 V C 1.714 177.728 176.094 -0.133 0.000 1.053 42 V CA 4.462 66.629 62.300 -0.222 0.000 1.027 42 V CB -1.584 29.973 31.823 -0.443 0.000 0.646 42 V HN 0.461 8.409 8.190 -0.403 0.000 0.447 43 T N -1.166 113.308 114.554 -0.132 0.000 2.929 43 T HA -0.456 3.854 4.350 -0.067 0.000 0.271 43 T C 1.189 175.862 174.700 -0.046 0.000 1.085 43 T CA 3.611 65.665 62.100 -0.075 0.000 1.125 43 T CB -0.572 68.256 68.868 -0.066 0.000 0.874 43 T HN -0.622 7.513 8.240 -0.176 0.000 0.494 44 Q N -0.165 119.611 119.800 -0.040 0.000 2.061 44 Q HA -0.191 4.136 4.340 -0.022 0.000 0.195 44 Q C 2.159 178.147 176.000 -0.020 0.000 0.967 44 Q CA 2.415 58.203 55.803 -0.024 0.000 0.829 44 Q CB 0.190 28.919 28.738 -0.016 0.000 0.900 44 Q HN -0.307 7.762 8.270 -0.051 0.171 0.450 45 Q N -1.500 118.290 119.800 -0.017 0.000 2.170 45 Q HA -0.192 4.139 4.340 -0.015 0.000 0.203 45 Q C 0.719 176.714 176.000 -0.008 0.000 0.976 45 Q CA 1.824 57.621 55.803 -0.010 0.000 0.858 45 Q CB 0.552 29.297 28.738 0.012 0.000 0.907 45 Q HN 0.024 8.283 8.270 -0.018 0.000 0.433 46 L N 0.094 121.310 121.223 -0.011 0.000 2.352 46 L HA 0.304 4.654 4.340 0.017 0.000 0.272 46 L C -1.132 175.750 176.870 0.020 0.000 1.109 46 L CA -2.131 52.714 54.840 0.007 0.000 0.952 46 L CB -0.269 41.789 42.059 -0.003 0.000 1.314 46 L HN -0.179 8.018 8.230 -0.025 0.018 0.427 47 P HA -0.084 4.337 4.420 0.001 0.000 0.233 47 P C 1.189 178.509 177.300 0.034 0.000 1.167 47 P CA 1.003 64.116 63.100 0.022 0.000 0.770 47 P CB 0.257 31.969 31.700 0.020 0.000 0.837 48 H N -0.392 118.665 119.070 -0.022 0.000 2.265 48 H HA -0.268 4.278 4.556 -0.017 0.000 0.295 48 H C 0.792 176.110 175.328 -0.016 0.000 1.084 48 H CA 4.149 60.186 56.048 -0.018 0.000 1.261 48 H CB 0.110 29.861 29.762 -0.018 0.000 1.360 48 H HN 0.242 8.562 8.280 0.164 0.058 0.487 49 L N -5.105 116.043 121.223 -0.125 0.000 1.918 49 L HA 0.085 4.311 4.340 -0.191 0.000 0.150 49 L C -1.549 175.284 176.870 -0.061 0.000 1.315 49 L CA 0.424 55.171 54.840 -0.155 0.000 1.085 49 L CB 1.457 43.409 42.059 -0.178 0.000 2.248 49 L HN -0.208 8.029 8.230 0.013 0.000 0.481 50 L N -1.305 119.905 121.223 -0.020 0.000 3.472 50 L HA -0.255 4.266 4.340 -0.005 -0.184 0.596 50 L C 0.241 177.101 176.870 -0.016 0.000 1.310 50 L CA 0.547 55.379 54.840 -0.015 0.000 0.966 50 L CB -2.150 39.896 42.059 -0.022 0.000 1.626 50 L HN -0.046 8.188 8.230 0.006 0.000 0.865 51 K N -0.979 119.416 120.400 -0.008 0.000 2.186 51 K HA -0.140 4.172 4.320 -0.013 0.000 0.202 51 K C -0.162 176.436 176.600 -0.002 0.000 1.052 51 K CA 0.347 56.630 56.287 -0.007 0.000 0.965 51 K CB 0.310 32.809 32.500 -0.002 0.000 0.746 51 K HN -0.178 8.073 8.250 0.002 0.000 0.457 52 D N -2.360 118.041 120.400 0.002 0.000 3.594 52 D HA -0.343 4.301 4.640 0.006 0.000 0.197 52 D C -1.556 174.747 176.300 0.004 0.000 1.142 52 D CA 1.557 55.558 54.000 0.003 0.000 0.988 52 D CB -1.078 39.721 40.800 -0.002 0.000 0.822 52 D HN -0.226 8.112 8.370 0.003 0.034 0.420 53 V N 2.407 122.325 119.914 0.007 0.000 3.040 53 V HA 0.171 4.296 4.120 0.007 0.000 0.312 53 V C 0.746 176.846 176.094 0.011 0.000 1.115 53 V CA -1.970 60.335 62.300 0.008 0.000 0.998 53 V CB 2.710 34.537 31.823 0.006 0.000 1.042 53 V HN -0.460 7.736 8.190 0.009 0.000 0.433 54 G N 6.796 115.603 108.800 0.011 0.000 3.377 54 G HA2 -0.327 3.640 3.960 0.011 0.000 0.304 54 G HA3 -0.327 3.641 3.960 0.013 0.000 0.304 54 G C 1.070 175.979 174.900 0.015 0.000 1.366 54 G CA 1.031 46.138 45.100 0.012 0.000 1.020 54 G HN 0.358 8.654 8.290 0.009 0.000 0.621 55 S N 4.196 119.907 115.700 0.018 0.000 2.469 55 S HA -0.212 4.271 4.470 0.022 0.000 0.238 55 S C 1.550 176.165 174.600 0.025 0.000 0.998 55 S CA 2.439 60.652 58.200 0.022 0.000 0.957 55 S CB -0.172 63.043 63.200 0.025 0.000 0.764 55 S HN -0.112 8.208 8.310 0.017 0.000 0.514 56 L N 3.350 124.585 121.223 0.020 0.000 1.991 56 L HA -0.324 4.028 4.340 0.021 0.000 0.221 56 L C 1.241 178.123 176.870 0.021 0.000 1.079 56 L CA 3.226 58.077 54.840 0.019 0.000 0.778 56 L CB -1.003 41.062 42.059 0.011 0.000 0.893 56 L HN -0.478 7.726 8.230 0.017 0.035 0.437 57 D N -2.204 118.207 120.400 0.018 0.000 2.084 57 D HA -0.373 4.277 4.640 0.017 0.000 0.194 57 D C 1.722 178.034 176.300 0.021 0.000 0.990 57 D CA 3.813 57.823 54.000 0.017 0.000 0.826 57 D CB 0.075 40.883 40.800 0.013 0.000 0.971 57 D HN -0.218 8.161 8.370 0.016 0.000 0.453 58 E N -0.423 119.790 120.200 0.022 0.000 2.065 58 E HA -0.419 3.942 4.350 0.020 0.000 0.201 58 E C 2.639 179.258 176.600 0.031 0.000 1.016 58 E CA 3.133 59.547 56.400 0.023 0.000 0.818 58 E CB -0.457 29.257 29.700 0.023 0.000 0.749 58 E HN -0.728 7.644 8.360 0.020 0.000 0.453 59 K N -0.644 119.780 120.400 0.040 0.000 2.025 59 K HA -0.303 4.052 4.320 0.059 0.000 0.207 59 K C 2.272 178.908 176.600 0.059 0.000 1.049 59 K CA 3.284 59.607 56.287 0.060 0.000 0.933 59 K CB -0.022 32.526 32.500 0.079 0.000 0.714 59 K HN 0.202 8.366 8.250 0.037 0.108 0.438 60 M N 0.124 119.751 119.600 0.045 0.000 2.073 60 M HA -0.493 4.014 4.480 0.045 0.000 0.258 60 M C 1.472 177.793 176.300 0.035 0.000 1.070 60 M CA 4.120 59.443 55.300 0.038 0.000 1.103 60 M CB 0.036 32.652 32.600 0.026 0.000 1.321 60 M HN 0.317 8.456 8.290 0.038 0.173 0.405 61 K N -1.804 118.612 120.400 0.028 0.000 2.057 61 K HA -0.324 4.009 4.320 0.022 0.000 0.207 61 K C 2.153 178.769 176.600 0.025 0.000 1.049 61 K CA 3.492 59.792 56.287 0.023 0.000 0.931 61 K CB -0.838 31.672 32.500 0.017 0.000 0.714 61 K HN 0.310 8.576 8.250 0.026 0.000 0.440 62 S N 1.823 117.541 115.700 0.029 0.000 2.370 62 S HA -0.282 4.199 4.470 0.019 0.000 0.226 62 S C 2.297 176.918 174.600 0.035 0.000 1.033 62 S CA 3.648 61.865 58.200 0.028 0.000 1.011 62 S CB -0.381 62.836 63.200 0.029 0.000 0.852 62 S HN -0.160 8.104 8.310 0.032 0.064 0.457 63 L N 0.386 121.641 121.223 0.053 0.000 2.005 63 L HA -0.315 4.063 4.340 0.064 0.000 0.207 63 L C 1.448 178.344 176.870 0.043 0.000 1.072 63 L CA 2.031 56.909 54.840 0.063 0.000 0.744 63 L CB -0.873 41.240 42.059 0.090 0.000 0.895 63 L HN 0.076 8.341 8.230 0.058 0.000 0.433 64 D N -0.974 119.447 120.400 0.035 0.000 2.133 64 D HA -0.335 4.478 4.640 0.027 -0.156 0.192 64 D C 2.582 178.894 176.300 0.020 0.000 1.001 64 D CA 3.119 57.134 54.000 0.026 0.000 0.844 64 D CB 0.182 40.995 40.800 0.022 0.000 0.944 64 D HN -0.131 8.154 8.370 0.038 0.107 0.447 65 V N 0.338 120.262 119.914 0.018 0.000 2.218 65 V HA -0.379 3.747 4.120 0.010 0.000 0.251 65 V C 0.973 177.073 176.094 0.011 0.000 1.057 65 V CA 2.841 65.148 62.300 0.012 0.000 1.022 65 V CB 0.191 32.019 31.823 0.009 0.000 0.645 65 V HN 0.201 8.403 8.190 0.020 0.000 0.451 66 N N -3.582 115.125 118.700 0.012 0.000 2.651 66 N HA 0.125 4.871 4.740 0.010 0.000 0.277 66 N C 0.083 175.602 175.510 0.014 0.000 1.787 66 N CA -0.085 52.971 53.050 0.009 0.000 0.818 66 N CB -0.011 38.477 38.487 0.002 0.000 1.316 66 N HN -0.413 7.976 8.380 0.014 0.000 0.503 67 Q N 0.934 120.749 119.800 0.025 0.000 2.297 67 Q HA -0.437 3.927 4.340 0.040 0.000 0.208 67 Q C 0.680 176.698 176.000 0.031 0.000 0.981 67 Q CA 3.587 59.412 55.803 0.037 0.000 0.876 67 Q CB -0.597 28.171 28.738 0.051 0.000 0.921 67 Q HN -0.151 8.135 8.270 0.026 0.000 0.446 68 D N 0.334 120.746 120.400 0.020 0.000 2.190 68 D HA -0.245 4.406 4.640 0.019 0.000 0.200 68 D C 0.081 176.385 176.300 0.006 0.000 0.992 68 D CA 1.466 55.475 54.000 0.014 0.000 0.854 68 D CB -0.091 40.714 40.800 0.009 0.000 0.936 68 D HN 0.140 8.480 8.370 0.018 0.042 0.462 69 S N 0.578 116.279 115.700 0.001 0.000 2.558 69 S HA -0.169 4.292 4.470 -0.015 0.000 0.287 69 S C -0.332 174.260 174.600 -0.014 0.000 1.321 69 S CA 1.727 59.921 58.200 -0.011 0.000 1.048 69 S CB 0.643 63.834 63.200 -0.016 0.000 0.844 69 S HN -0.393 7.780 8.310 0.004 0.139 0.512 70 E N 1.636 121.818 120.200 -0.030 0.000 2.415 70 E HA -0.245 4.085 4.350 -0.034 0.000 0.262 70 E C -0.571 175.994 176.600 -0.058 0.000 1.038 70 E CA 0.768 57.141 56.400 -0.045 0.000 0.921 70 E CB 0.871 30.534 29.700 -0.062 0.000 0.950 70 E HN 0.185 8.525 8.360 -0.033 0.000 0.438 71 L N 4.182 125.363 121.223 -0.069 0.000 2.399 71 L HA 0.150 4.426 4.340 -0.106 0.000 0.265 71 L C -1.543 175.244 176.870 -0.139 0.000 1.089 71 L CA -0.595 54.182 54.840 -0.106 0.000 0.802 71 L CB 1.800 43.787 42.059 -0.119 0.000 1.180 71 L HN 0.567 8.760 8.230 -0.062 0.000 0.454 72 K N -0.022 120.286 120.400 -0.153 0.000 2.477 72 K HA 0.389 4.730 4.320 -0.222 -0.154 0.255 72 K C 1.197 177.711 176.600 -0.144 0.000 0.952 72 K CA -2.053 54.115 56.287 -0.198 0.000 0.826 72 K CB 2.433 34.790 32.500 -0.239 0.000 1.331 72 K HN -0.434 7.734 8.250 -0.136 0.000 0.437 73 F N 1.985 121.774 119.950 -0.270 0.000 2.115 73 F HA -0.538 3.819 4.527 -0.285 0.000 0.300 73 F C 0.657 176.661 175.800 0.340 0.000 1.092 73 F CA 4.443 62.368 58.000 -0.125 0.000 1.245 73 F CB -0.840 38.013 39.000 -0.245 0.000 0.995 73 F HN 1.085 9.793 8.300 -0.078 -0.455 0.481 74 N N -0.730 117.920 118.700 -0.083 0.000 2.166 74 N HA -0.387 4.499 4.740 0.243 0.000 0.186 74 N C 1.849 177.438 175.510 0.132 0.000 1.019 74 N CA 2.861 55.913 53.050 0.005 0.000 0.856 74 N CB -1.004 37.270 38.487 -0.354 0.000 0.993 74 N HN 0.274 8.146 8.380 -0.821 0.015 0.426 75 E N 0.700 120.918 120.200 0.030 0.000 2.051 75 E HA -0.259 4.097 4.350 0.010 0.000 0.189 75 E C 1.996 178.610 176.600 0.023 0.000 0.979 75 E CA 2.389 58.792 56.400 0.005 0.000 0.803 75 E CB 0.062 29.716 29.700 -0.076 0.000 0.761 75 E HN -0.317 7.888 8.360 -0.059 0.119 0.451 76 Y N 1.990 122.214 120.300 -0.128 0.000 2.062 76 Y HA -0.515 3.631 4.550 -0.673 0.000 0.276 76 Y C 1.182 177.110 175.900 0.046 0.000 1.189 76 Y CA 3.591 61.560 58.100 -0.218 0.000 1.130 76 Y CB -0.259 38.178 38.460 -0.039 0.000 0.959 76 Y HN 0.193 8.446 8.280 0.133 0.106 0.499 77 W N -2.438 118.980 121.300 0.196 0.000 2.277 77 W HA -0.565 4.159 4.660 0.107 0.000 0.330 77 W C 2.133 178.636 176.519 -0.025 0.000 1.263 77 W CA 4.198 61.616 57.345 0.121 0.000 1.211 77 W CB -0.132 29.470 29.460 0.235 0.000 1.167 77 W HN 0.206 8.780 8.180 0.842 0.111 0.459 78 R N -3.429 117.233 120.500 0.270 0.000 2.159 78 R HA -0.525 3.913 4.340 0.164 0.000 0.249 78 R C 2.565 178.893 176.300 0.047 0.000 1.136 78 R CA 3.455 59.634 56.100 0.132 0.000 0.951 78 R CB -0.556 29.790 30.300 0.076 0.000 0.876 78 R HN -0.801 7.665 8.270 0.327 0.000 0.440 79 L N -1.811 119.400 121.223 -0.020 0.000 2.017 79 L HA -0.256 4.112 4.340 0.047 0.000 0.208 79 L C 2.435 179.333 176.870 0.048 0.000 1.073 79 L CA 3.474 58.319 54.840 0.008 0.000 0.745 79 L CB -0.574 41.441 42.059 -0.073 0.000 0.894 79 L HN -0.004 8.194 8.230 -0.051 0.002 0.432 80 I N -3.062 117.452 120.570 -0.092 0.000 2.493 80 I HA -0.326 3.838 4.170 -0.011 0.000 0.254 80 I C 1.647 177.720 176.117 -0.073 0.000 1.160 80 I CA 3.549 64.777 61.300 -0.119 0.000 1.445 80 I CB -0.805 36.988 38.000 -0.345 0.000 1.086 80 I HN 0.475 8.522 8.210 -0.271 0.000 0.433 81 G N 1.209 109.988 108.800 -0.035 0.000 2.491 81 G HA2 -0.452 3.522 3.960 0.024 0.000 0.218 81 G HA3 -0.452 3.590 3.960 0.072 -0.039 0.218 81 G C 1.002 175.918 174.900 0.026 0.000 1.180 81 G CA 2.367 47.483 45.100 0.027 0.000 0.774 81 G HN 0.403 8.574 8.290 -0.040 0.096 0.562 82 E N 2.553 122.773 120.200 0.033 0.000 2.097 82 E HA -0.394 3.975 4.350 0.032 0.000 0.196 82 E C 2.346 178.960 176.600 0.025 0.000 1.000 82 E CA 3.053 59.473 56.400 0.033 0.000 0.804 82 E CB -0.226 29.500 29.700 0.042 0.000 0.740 82 E HN 0.007 8.389 8.360 0.037 0.000 0.454 83 L N -0.058 121.178 121.223 0.020 0.000 2.012 83 L HA -0.271 4.248 4.340 0.008 -0.174 0.210 83 L C 1.532 178.401 176.870 -0.002 0.000 1.073 83 L CA 2.954 57.797 54.840 0.003 0.000 0.748 83 L CB -0.472 41.578 42.059 -0.015 0.000 0.891 83 L HN 0.155 8.224 8.230 0.029 0.178 0.431 84 A N -1.352 121.464 122.820 -0.007 0.000 1.883 84 A HA -0.376 3.940 4.320 -0.005 0.000 0.217 84 A C 1.739 179.329 177.584 0.010 0.000 1.186 84 A CA 3.002 55.038 52.037 -0.002 0.000 0.624 84 A CB -0.703 18.295 19.000 -0.004 0.000 0.822 84 A HN 0.333 8.370 8.150 -0.015 0.104 0.444 85 K N -2.003 118.406 120.400 0.015 0.000 2.152 85 K HA -0.376 3.955 4.320 0.019 0.000 0.206 85 K C 2.234 178.845 176.600 0.017 0.000 1.048 85 K CA 2.983 59.282 56.287 0.019 0.000 0.933 85 K CB -0.061 32.453 32.500 0.023 0.000 0.721 85 K HN -0.068 8.192 8.250 0.016 0.000 0.447 86 E N -0.096 120.114 120.200 0.016 0.000 2.004 86 E HA -0.199 4.160 4.350 0.014 0.000 0.193 86 E C 1.764 178.374 176.600 0.017 0.000 0.985 86 E CA 2.417 58.826 56.400 0.014 0.000 0.832 86 E CB 0.466 30.173 29.700 0.012 0.000 0.787 86 E HN 0.045 8.306 8.360 0.015 0.108 0.466 87 I N 1.124 121.705 120.570 0.018 0.000 2.270 87 I HA -0.077 4.114 4.170 0.035 0.000 0.300 87 I C -1.649 174.490 176.117 0.037 0.000 1.186 87 I CA -1.196 60.123 61.300 0.032 0.000 1.431 87 I CB -1.776 36.245 38.000 0.035 0.000 1.485 87 I HN -0.042 8.175 8.210 0.012 0.000 0.650 88 R N 8.314 128.836 120.500 0.037 0.000 2.248 88 R HA -0.039 4.312 4.340 0.017 0.000 0.337 88 R C -0.551 175.777 176.300 0.046 0.000 1.085 88 R CA -0.600 55.518 56.100 0.030 0.000 0.934 88 R CB -0.480 29.835 30.300 0.024 0.000 1.034 88 R HN -0.529 7.725 8.270 0.033 0.036 0.465 89 K N 5.018 125.429 120.400 0.017 0.000 2.473 89 K HA -0.229 4.090 4.320 -0.002 0.000 0.277 89 K C 1.379 177.983 176.600 0.007 0.000 1.052 89 K CA 0.478 56.748 56.287 -0.028 0.000 1.114 89 K CB -0.148 32.275 32.500 -0.129 0.000 0.869 89 K HN 0.112 8.360 8.250 -0.003 0.000 0.481 90 K N 4.047 124.483 120.400 0.060 0.000 2.063 90 K HA -0.318 4.028 4.320 0.044 0.000 0.208 90 K C 0.584 177.195 176.600 0.018 0.000 1.048 90 K CA 2.449 58.767 56.287 0.051 0.000 0.928 90 K CB 0.223 32.772 32.500 0.081 0.000 0.713 90 K HN 0.398 8.735 8.250 0.145 0.000 0.442 91 K N -6.053 114.346 120.400 -0.001 0.000 3.172 91 K HA -0.000 4.310 4.320 -0.016 0.000 0.237 91 K C -1.867 174.708 176.600 -0.041 0.000 2.324 91 K CA 0.236 56.514 56.287 -0.015 0.000 1.521 91 K CB 0.822 33.321 32.500 -0.002 0.000 2.603 91 K HN -0.205 8.040 8.250 -0.008 0.000 0.537 92 D N 3.156 123.534 120.400 -0.037 0.000 2.930 92 D HA 0.392 4.999 4.640 -0.054 0.000 0.304 92 D C 0.430 176.680 176.300 -0.084 0.000 1.298 92 D CA -0.804 53.168 54.000 -0.047 0.000 0.949 92 D CB -1.379 39.412 40.800 -0.015 0.000 1.013 92 D HN 0.236 8.599 8.370 -0.011 0.000 0.510 93 L N -1.925 119.169 121.223 -0.214 0.000 2.051 93 L HA -0.359 3.591 4.340 -0.650 0.000 0.214 93 L C 1.073 177.822 176.870 -0.202 0.000 1.076 93 L CA 3.403 57.941 54.840 -0.504 0.000 0.758 93 L CB -0.516 41.080 42.059 -0.772 0.000 0.890 93 L HN -0.589 7.521 8.230 -0.201 0.000 0.433 94 K N -1.983 118.355 120.400 -0.103 0.000 2.286 94 K HA -0.284 4.026 4.320 -0.016 0.000 0.203 94 K C 1.391 178.000 176.600 0.015 0.000 1.045 94 K CA 2.169 58.439 56.287 -0.028 0.000 0.935 94 K CB -0.725 31.756 32.500 -0.031 0.000 0.737 94 K HN -0.370 7.796 8.250 -0.117 0.014 0.460 95 I N -0.735 119.851 120.570 0.026 0.000 2.657 95 I HA -0.451 3.736 4.170 0.028 0.000 0.261 95 I C 0.600 176.761 176.117 0.074 0.000 1.212 95 I CA 1.754 63.082 61.300 0.046 0.000 1.453 95 I CB 0.290 38.318 38.000 0.047 0.000 1.092 95 I HN 0.053 8.111 8.210 0.007 0.156 0.452 96 R N -2.547 118.034 120.500 0.135 0.000 1.238 96 R HA -0.431 4.031 4.340 0.204 0.000 0.031 96 R C -1.425 174.924 176.300 0.082 0.000 0.958 96 R CA 2.985 59.163 56.100 0.130 0.000 1.983 96 R CB -1.616 28.717 30.300 0.055 0.000 0.178 96 R HN 0.597 8.797 8.270 0.165 0.169 0.730 97 K N -4.559 115.872 120.400 0.052 0.000 2.948 97 K HA 0.047 4.391 4.320 0.040 0.000 0.182 97 K C -0.764 175.853 176.600 0.028 0.000 1.750 97 K CA 0.231 56.531 56.287 0.021 0.000 1.390 97 K CB 2.841 35.321 32.500 -0.033 0.000 1.986 97 K HN 0.127 8.324 8.250 0.054 0.086 0.628 98 K N 0.000 120.412 120.400 0.020 0.000 2.780 98 K HA 0.000 4.331 4.320 0.018 0.000 0.191 98 K CA 0.000 56.296 56.287 0.014 0.000 0.838 98 K CB 0.000 32.505 32.500 0.009 0.000 1.064 98 K HN 0.000 8.261 8.250 0.018 0.000 0.543