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 1rk9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSMTDLLNAE DIKKAVGAFS ATDSFDHKKF FQMVGLKKKS ADDVKKVFHM DATA SEQUENCE LDKDKSGFIE EDELGFILKG FSPDARDLSA KETKMLMAAG DKDGDGKIGV DATA SEQUENCE DEFSTLVAES 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 4.499 4.480 0.032 0.000 0.227 1 M C 0.000 176.315 176.300 0.024 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 S N -0.490 115.226 115.700 0.026 0.000 2.417 2 S HA 0.069 4.555 4.470 0.026 0.000 0.189 2 S C -1.182 173.438 174.600 0.035 0.000 1.005 2 S CA 0.749 58.965 58.200 0.026 0.000 1.116 2 S CB 0.678 63.891 63.200 0.020 0.000 1.343 2 S HN -0.076 8.251 8.310 0.029 0.000 0.406 3 M N 7.698 127.326 119.600 0.047 0.000 3.705 3 M HA -0.103 4.424 4.480 0.078 0.000 0.191 3 M C -1.070 175.267 176.300 0.062 0.000 1.570 3 M CA 0.306 55.652 55.300 0.077 0.000 1.714 3 M CB -1.559 31.112 32.600 0.119 0.000 1.148 3 M HN 0.580 8.896 8.290 0.042 0.000 0.547 4 T N -0.567 114.008 114.554 0.036 0.000 3.978 4 T HA -0.023 4.413 4.350 0.010 -0.080 0.312 4 T C -0.125 174.580 174.700 0.008 0.000 0.873 4 T CA 2.174 64.285 62.100 0.018 0.000 1.238 4 T CB 1.134 70.013 68.868 0.020 0.000 0.981 4 T HN 0.128 8.315 8.240 0.034 0.073 0.468 5 D N 3.730 124.138 120.400 0.012 0.000 2.110 5 D HA -0.153 4.489 4.640 0.003 0.000 0.202 5 D C 1.441 177.746 176.300 0.008 0.000 0.975 5 D CA 2.621 56.626 54.000 0.008 0.000 0.839 5 D CB 0.179 40.985 40.800 0.010 0.000 0.996 5 D HN -0.570 7.810 8.370 0.017 0.000 0.464 6 L N -2.680 118.552 121.223 0.015 0.000 2.005 6 L HA -0.329 4.018 4.340 0.012 0.000 0.207 6 L C 1.981 178.858 176.870 0.011 0.000 1.072 6 L CA 2.789 57.639 54.840 0.016 0.000 0.744 6 L CB 0.113 42.188 42.059 0.027 0.000 0.895 6 L HN -0.331 7.911 8.230 0.020 0.000 0.433 7 L N -5.069 116.161 121.223 0.012 0.000 2.062 7 L HA -0.153 4.181 4.340 -0.010 0.000 0.202 7 L C -0.368 176.486 176.870 -0.026 0.000 1.079 7 L CA 2.131 56.967 54.840 -0.007 0.000 0.755 7 L CB 1.138 43.196 42.059 -0.002 0.000 0.913 7 L HN -0.432 7.812 8.230 0.023 0.000 0.445 8 N N -7.402 111.282 118.700 -0.026 0.000 8.553 8 N HA -0.095 4.720 4.740 -0.025 -0.091 0.053 8 N C -0.480 175.004 175.510 -0.043 0.000 0.813 8 N CA 0.250 53.278 53.050 -0.037 0.000 1.405 8 N CB 0.326 38.781 38.487 -0.053 0.000 1.030 8 N HN -0.603 7.770 8.380 -0.012 0.000 1.467 9 A N 3.983 126.785 122.820 -0.030 0.000 1.940 9 A HA -0.341 3.965 4.320 -0.022 0.000 0.219 9 A C 1.043 178.595 177.584 -0.054 0.000 1.176 9 A CA 3.258 55.277 52.037 -0.030 0.000 0.631 9 A CB 0.066 19.057 19.000 -0.016 0.000 0.814 9 A HN 0.188 8.325 8.150 -0.021 0.000 0.446 10 E N -1.412 118.753 120.200 -0.058 0.000 2.051 10 E HA -0.446 3.865 4.350 -0.064 0.000 0.192 10 E C 1.982 178.518 176.600 -0.107 0.000 0.991 10 E CA 3.288 59.646 56.400 -0.071 0.000 0.799 10 E CB -0.827 28.838 29.700 -0.058 0.000 0.748 10 E HN 0.456 8.787 8.360 -0.048 0.000 0.449 11 D N -0.219 120.107 120.400 -0.124 0.000 2.097 11 D HA -0.244 4.364 4.640 -0.188 -0.081 0.195 11 D C 2.473 178.614 176.300 -0.265 0.000 0.989 11 D CA 3.264 57.153 54.000 -0.185 0.000 0.827 11 D CB -0.400 40.299 40.800 -0.169 0.000 0.966 11 D HN -0.189 8.121 8.370 -0.099 0.000 0.456 12 I N -0.049 120.392 120.570 -0.215 0.000 2.151 12 I HA -0.565 3.384 4.170 -0.368 0.000 0.243 12 I C 1.272 177.261 176.117 -0.214 0.000 1.080 12 I CA 4.008 65.173 61.300 -0.226 0.000 1.339 12 I CB 0.052 38.007 38.000 -0.075 0.000 1.039 12 I HN 0.119 8.240 8.210 -0.147 0.000 0.409 13 K N -0.258 120.057 120.400 -0.142 0.000 2.113 13 K HA -0.407 3.866 4.320 -0.078 0.000 0.208 13 K C 2.280 178.794 176.600 -0.143 0.000 1.047 13 K CA 3.013 59.236 56.287 -0.108 0.000 0.928 13 K CB -0.622 31.833 32.500 -0.074 0.000 0.716 13 K HN 0.251 8.323 8.250 -0.117 0.108 0.446 14 K N -1.249 119.035 120.400 -0.193 0.000 2.062 14 K HA -0.265 3.959 4.320 -0.160 0.000 0.205 14 K C 2.008 178.404 176.600 -0.340 0.000 1.051 14 K CA 2.823 58.978 56.287 -0.220 0.000 0.941 14 K CB 0.077 32.452 32.500 -0.209 0.000 0.719 14 K HN -0.719 7.399 8.250 -0.199 0.012 0.440 15 A N -0.075 122.408 122.820 -0.562 0.000 1.851 15 A HA -0.280 3.336 4.320 -1.173 0.000 0.216 15 A C 2.608 179.771 177.584 -0.702 0.000 1.195 15 A CA 3.036 54.416 52.037 -1.094 0.000 0.622 15 A CB -0.589 17.405 19.000 -1.677 0.000 0.831 15 A HN -0.050 7.733 8.150 -0.508 0.063 0.444 16 V N -1.704 118.011 119.914 -0.330 0.000 2.392 16 V HA -0.504 3.695 4.120 0.131 0.000 0.249 16 V C 2.065 178.168 176.094 0.016 0.000 1.059 16 V CA 4.203 66.493 62.300 -0.018 0.000 1.051 16 V CB -0.532 31.315 31.823 0.040 0.000 0.658 16 V HN 0.326 8.308 8.190 -0.348 0.000 0.455 17 G N -2.467 106.300 108.800 -0.054 0.000 2.448 17 G HA2 -0.266 3.710 3.960 0.027 0.000 0.219 17 G HA3 -0.266 3.668 3.960 -0.043 0.000 0.219 17 G C 0.014 174.920 174.900 0.010 0.000 1.127 17 G CA 1.499 46.590 45.100 -0.015 0.000 0.766 17 G HN -0.464 7.736 8.290 -0.124 0.015 0.552 18 A N -0.756 122.041 122.820 -0.039 0.000 2.016 18 A HA -0.147 4.193 4.320 0.032 0.000 0.217 18 A C 0.079 177.815 177.584 0.254 0.000 1.162 18 A CA 1.799 53.852 52.037 0.027 0.000 0.662 18 A CB 0.488 19.427 19.000 -0.101 0.000 0.812 18 A HN -0.294 7.606 8.150 -0.152 0.158 0.450 19 F N -5.257 114.744 119.950 0.085 0.000 2.721 19 F HA 0.149 4.678 4.527 0.004 0.000 0.301 19 F C 0.611 176.477 175.800 0.110 0.000 1.096 19 F CA -2.639 55.395 58.000 0.057 0.000 1.308 19 F CB 0.453 39.468 39.000 0.026 0.000 1.086 19 F HN -0.823 7.608 8.300 0.219 0.000 0.587 20 S N 0.773 116.628 115.700 0.259 0.000 4.051 20 S HA -0.113 4.476 4.470 0.199 0.000 0.215 20 S C -0.669 174.016 174.600 0.141 0.000 1.289 20 S CA 0.540 58.848 58.200 0.179 0.000 0.907 20 S CB -1.605 61.670 63.200 0.124 0.000 1.603 20 S HN -0.370 7.958 8.310 0.218 0.113 0.453 21 A N 4.797 127.709 122.820 0.153 0.000 2.534 21 A HA 0.407 4.784 4.320 0.095 0.000 0.300 21 A C -0.992 176.661 177.584 0.114 0.000 1.223 21 A CA -0.529 51.579 52.037 0.118 0.000 0.666 21 A CB 0.939 20.008 19.000 0.115 0.000 1.316 21 A HN -0.085 8.121 8.150 0.192 0.059 0.468 22 T N -3.975 110.631 114.554 0.088 0.000 2.684 22 T HA -0.151 4.246 4.350 0.078 0.000 0.253 22 T C 0.207 174.952 174.700 0.076 0.000 1.057 22 T CA 2.581 64.726 62.100 0.075 0.000 1.162 22 T CB 0.295 69.195 68.868 0.054 0.000 0.868 22 T HN 0.067 8.353 8.240 0.077 0.000 0.409 23 D N -1.532 118.911 120.400 0.071 0.000 2.520 23 D HA 0.081 4.774 4.640 0.044 -0.027 0.223 23 D C 0.896 177.248 176.300 0.087 0.000 1.186 23 D CA 0.733 54.768 54.000 0.059 0.000 0.821 23 D CB 0.537 41.358 40.800 0.034 0.000 1.072 23 D HN -0.142 8.267 8.370 0.066 0.000 0.518 24 S N 0.774 116.538 115.700 0.107 0.000 2.871 24 S HA -0.031 4.489 4.470 0.084 0.000 0.254 24 S C -0.397 174.285 174.600 0.136 0.000 1.088 24 S CA -0.753 57.510 58.200 0.105 0.000 1.166 24 S CB -1.140 62.114 63.200 0.090 0.000 0.826 24 S HN -0.243 8.130 8.310 0.110 0.003 0.471 25 F N 2.504 122.417 119.950 -0.062 0.000 2.578 25 F HA -0.199 4.190 4.527 -0.230 0.000 0.376 25 F C -1.003 174.753 175.800 -0.074 0.000 1.085 25 F CA 1.765 59.662 58.000 -0.172 0.000 1.260 25 F CB 0.594 39.425 39.000 -0.282 0.000 1.095 25 F HN -0.708 7.676 8.300 0.234 0.056 0.573 26 D N 5.202 125.495 120.400 -0.178 0.000 2.879 26 D HA 0.174 4.716 4.640 -0.164 0.000 0.351 26 D C -0.112 176.218 176.300 0.050 0.000 1.239 26 D CA -1.393 52.578 54.000 -0.050 0.000 0.771 26 D CB 0.282 41.109 40.800 0.045 0.000 1.176 26 D HN 0.169 8.359 8.370 -0.300 0.000 0.496 27 H N -0.015 119.150 119.070 0.158 0.000 2.321 27 H HA -0.423 4.405 4.556 0.454 0.000 0.295 27 H C 1.409 176.852 175.328 0.192 0.000 1.102 27 H CA 3.384 59.583 56.048 0.250 0.000 1.266 27 H CB -0.579 29.327 29.762 0.239 0.000 1.363 27 H HN 0.198 8.315 8.280 -0.272 0.000 0.492 28 K N 0.165 120.681 120.400 0.194 0.000 2.020 28 K HA -0.404 3.993 4.320 0.129 0.000 0.212 28 K C 2.436 179.111 176.600 0.126 0.000 1.050 28 K CA 3.076 59.445 56.287 0.136 0.000 0.929 28 K CB -1.348 31.189 32.500 0.062 0.000 0.714 28 K HN 0.323 8.497 8.250 -0.126 0.000 0.443 29 K N -0.681 119.766 120.400 0.079 0.000 2.057 29 K HA -0.255 4.075 4.320 0.016 0.000 0.206 29 K C 2.042 178.652 176.600 0.016 0.000 1.050 29 K CA 2.724 59.033 56.287 0.036 0.000 0.935 29 K CB -0.003 32.504 32.500 0.012 0.000 0.715 29 K HN -0.709 7.570 8.250 0.048 0.000 0.439 30 F N 1.676 121.548 119.950 -0.131 0.000 2.043 30 F HA -0.425 3.840 4.527 -0.438 0.000 0.297 30 F C 1.226 176.897 175.800 -0.214 0.000 1.121 30 F CA 3.976 61.766 58.000 -0.351 0.000 1.199 30 F CB -0.024 38.512 39.000 -0.774 0.000 0.968 30 F HN 0.247 8.674 8.300 0.211 0.000 0.478 31 F N -2.780 117.220 119.950 0.083 0.000 2.250 31 F HA -0.468 4.075 4.527 0.027 0.000 0.301 31 F C 2.280 178.031 175.800 -0.083 0.000 1.077 31 F CA 4.418 62.425 58.000 0.011 0.000 1.348 31 F CB -0.433 38.583 39.000 0.027 0.000 1.040 31 F HN 0.488 9.093 8.300 0.689 0.108 0.509 32 Q N -0.908 118.938 119.800 0.077 0.000 2.061 32 Q HA -0.263 4.084 4.340 0.012 0.000 0.195 32 Q C 2.971 178.905 176.000 -0.110 0.000 0.967 32 Q CA 2.865 58.663 55.803 -0.009 0.000 0.829 32 Q CB 0.072 28.812 28.738 0.005 0.000 0.900 32 Q HN -0.528 7.683 8.270 0.109 0.125 0.450 33 M N 1.106 120.596 119.600 -0.185 0.000 2.149 33 M HA -0.402 3.967 4.480 -0.185 0.000 0.261 33 M C 2.186 178.280 176.300 -0.344 0.000 1.064 33 M CA 4.068 59.212 55.300 -0.259 0.000 1.102 33 M CB 0.433 32.844 32.600 -0.315 0.000 1.369 33 M HN 0.438 8.518 8.290 -0.165 0.111 0.408 34 V N -4.237 115.377 119.914 -0.499 0.000 3.380 34 V HA -0.252 3.635 4.120 -0.471 -0.049 0.268 34 V C 0.068 175.994 176.094 -0.280 0.000 1.168 34 V CA 1.229 63.225 62.300 -0.506 0.000 1.156 34 V CB 0.422 31.744 31.823 -0.835 0.000 0.785 34 V HN 0.201 7.939 8.190 -0.575 0.107 0.487 35 G N -1.138 107.545 108.800 -0.195 0.000 2.168 35 G HA2 -0.367 3.617 3.960 -0.072 0.000 0.257 35 G HA3 -0.367 3.536 3.960 -0.095 0.000 0.257 35 G C 0.931 175.788 174.900 -0.072 0.000 0.997 35 G CA 1.368 46.405 45.100 -0.104 0.000 0.708 35 G HN -0.440 7.520 8.290 -0.199 0.211 0.520 36 L N 0.336 121.494 121.223 -0.107 0.000 1.955 36 L HA -0.478 3.815 4.340 -0.078 0.000 0.213 36 L C 1.790 178.699 176.870 0.064 0.000 1.072 36 L CA 3.213 58.003 54.840 -0.084 0.000 0.755 36 L CB -0.347 41.477 42.059 -0.391 0.000 0.888 36 L HN -0.049 8.054 8.230 -0.166 0.028 0.432 37 K N -6.292 114.206 120.400 0.164 0.000 2.366 37 K HA -0.310 4.102 4.320 0.154 0.000 0.202 37 K C 0.907 177.547 176.600 0.067 0.000 1.045 37 K CA 2.252 58.623 56.287 0.140 0.000 0.934 37 K CB -0.261 32.323 32.500 0.139 0.000 0.746 37 K HN -0.313 8.077 8.250 0.234 0.000 0.470 38 K N -4.658 115.764 120.400 0.036 0.000 2.353 38 K HA -0.003 4.328 4.320 0.019 0.000 0.195 38 K C 0.037 176.643 176.600 0.011 0.000 1.031 38 K CA 0.354 56.650 56.287 0.015 0.000 1.079 38 K CB 0.824 33.322 32.500 -0.003 0.000 0.857 38 K HN -0.370 7.676 8.250 0.027 0.220 0.535 39 K N -0.215 120.195 120.400 0.017 0.000 2.399 39 K HA 0.120 4.447 4.320 0.011 0.000 0.247 39 K C -1.021 175.598 176.600 0.031 0.000 1.036 39 K CA -1.649 54.649 56.287 0.018 0.000 0.977 39 K CB 0.846 33.355 32.500 0.015 0.000 1.272 39 K HN -0.264 7.872 8.250 0.024 0.129 0.501 40 S N -1.085 114.632 115.700 0.029 0.000 2.603 40 S HA -0.098 4.389 4.470 0.029 0.000 0.268 40 S C 1.663 176.290 174.600 0.044 0.000 1.317 40 S CA -0.882 57.336 58.200 0.031 0.000 1.012 40 S CB 0.685 63.898 63.200 0.022 0.000 0.926 40 S HN 0.163 8.488 8.310 0.024 0.000 0.539 41 A N 5.337 128.183 122.820 0.042 0.000 1.908 41 A HA -0.234 4.125 4.320 0.065 0.000 0.218 41 A C 1.889 179.500 177.584 0.045 0.000 1.181 41 A CA 2.972 55.037 52.037 0.048 0.000 0.627 41 A CB -0.276 18.743 19.000 0.033 0.000 0.818 41 A HN 0.681 8.851 8.150 0.033 0.000 0.445 42 D N -4.061 116.357 120.400 0.029 0.000 2.269 42 D HA -0.187 4.464 4.640 0.017 0.000 0.208 42 D C 1.572 177.889 176.300 0.028 0.000 0.963 42 D CA 2.960 56.972 54.000 0.020 0.000 0.864 42 D CB 0.295 41.100 40.800 0.007 0.000 0.936 42 D HN -0.462 7.923 8.370 0.024 0.000 0.505 43 D N 0.139 120.562 120.400 0.038 0.000 2.103 43 D HA -0.143 4.519 4.640 0.037 0.000 0.199 43 D C 2.053 178.400 176.300 0.078 0.000 0.978 43 D CA 3.038 57.066 54.000 0.047 0.000 0.829 43 D CB 0.220 41.043 40.800 0.038 0.000 0.981 43 D HN -0.704 7.520 8.370 0.039 0.170 0.464 44 V N 0.927 120.901 119.914 0.100 0.000 2.439 44 V HA -0.583 3.644 4.120 0.178 0.000 0.253 44 V C 1.299 177.508 176.094 0.190 0.000 1.074 44 V CA 4.288 66.684 62.300 0.160 0.000 1.076 44 V CB -0.028 31.897 31.823 0.171 0.000 0.664 44 V HN 0.073 8.313 8.190 0.083 0.000 0.461 45 K N -0.740 119.736 120.400 0.127 0.000 1.991 45 K HA -0.430 3.991 4.320 0.169 0.000 0.212 45 K C 2.138 178.827 176.600 0.147 0.000 1.049 45 K CA 4.078 60.438 56.287 0.122 0.000 0.932 45 K CB -0.336 32.183 32.500 0.032 0.000 0.717 45 K HN -0.277 7.923 8.250 0.089 0.103 0.441 46 K N -1.879 118.569 120.400 0.080 0.000 2.209 46 K HA -0.272 4.087 4.320 0.065 0.000 0.204 46 K C 2.226 178.896 176.600 0.116 0.000 1.048 46 K CA 2.674 59.007 56.287 0.077 0.000 0.940 46 K CB -0.575 31.948 32.500 0.038 0.000 0.729 46 K HN -0.616 7.597 8.250 0.060 0.073 0.451 47 V N 0.283 120.280 119.914 0.138 0.000 2.214 47 V HA -0.402 3.749 4.120 0.051 0.000 0.245 47 V C 2.140 178.319 176.094 0.142 0.000 1.047 47 V CA 4.395 66.775 62.300 0.132 0.000 0.998 47 V CB -0.011 31.933 31.823 0.201 0.000 0.633 47 V HN -0.183 8.073 8.190 0.141 0.019 0.446 48 F N 0.434 120.463 119.950 0.131 0.000 2.115 48 F HA -0.536 4.024 4.527 0.054 0.000 0.300 48 F C 1.332 177.144 175.800 0.020 0.000 1.092 48 F CA 3.687 61.737 58.000 0.083 0.000 1.245 48 F CB -0.059 39.017 39.000 0.125 0.000 0.995 48 F HN -0.516 8.084 8.300 0.500 0.000 0.481 49 H N -1.750 117.262 119.070 -0.097 0.000 2.543 49 H HA -0.334 4.036 4.556 -0.310 0.000 0.286 49 H C 0.961 176.166 175.328 -0.204 0.000 1.037 49 H CA 3.075 59.012 56.048 -0.184 0.000 1.250 49 H CB 0.402 30.137 29.762 -0.044 0.000 1.373 49 H HN -0.048 8.434 8.280 0.337 0.000 0.580 50 M N -1.895 117.623 119.600 -0.137 0.000 2.534 50 M HA 0.009 4.405 4.480 -0.141 0.000 0.263 50 M C 1.305 177.444 176.300 -0.268 0.000 1.152 50 M CA 0.710 55.903 55.300 -0.178 0.000 1.145 50 M CB -0.391 32.122 32.600 -0.145 0.000 1.333 50 M HN 0.209 8.258 8.290 -0.096 0.184 0.477 51 L N -0.362 120.644 121.223 -0.362 0.000 2.162 51 L HA -0.072 4.088 4.340 -0.301 0.000 0.205 51 L C 1.092 177.714 176.870 -0.414 0.000 1.086 51 L CA 1.710 56.327 54.840 -0.372 0.000 0.778 51 L CB 0.251 42.090 42.059 -0.366 0.000 0.928 51 L HN -0.626 7.284 8.230 -0.364 0.102 0.446 52 D N -1.859 118.193 120.400 -0.579 0.000 2.662 52 D HA -0.123 4.310 4.640 -0.480 -0.081 0.228 52 D C 0.942 177.012 176.300 -0.384 0.000 1.093 52 D CA -0.269 53.393 54.000 -0.564 0.000 1.075 52 D CB -1.261 39.026 40.800 -0.855 0.000 1.122 52 D HN -0.150 7.803 8.370 -0.695 0.000 0.475 53 K N 2.873 123.110 120.400 -0.272 0.000 2.077 53 K HA -0.389 3.841 4.320 -0.151 0.000 0.213 53 K C 1.703 178.214 176.600 -0.148 0.000 1.051 53 K CA 2.875 59.062 56.287 -0.166 0.000 0.929 53 K CB -0.417 32.031 32.500 -0.086 0.000 0.715 53 K HN 0.039 8.078 8.250 -0.284 0.041 0.451 54 D N -5.075 115.238 120.400 -0.144 0.000 2.349 54 D HA -0.073 4.523 4.640 -0.073 0.000 0.224 54 D C 0.229 176.456 176.300 -0.122 0.000 1.029 54 D CA 0.047 53.986 54.000 -0.101 0.000 0.879 54 D CB -0.470 40.290 40.800 -0.066 0.000 0.906 54 D HN 0.018 8.701 8.370 -0.166 -0.413 0.528 55 K N -4.896 115.378 120.400 -0.210 0.000 3.274 55 K HA -0.356 3.835 4.320 -0.416 -0.121 0.300 55 K C 0.450 176.970 176.600 -0.134 0.000 1.230 55 K CA 1.141 57.278 56.287 -0.249 0.000 0.884 55 K CB -2.674 29.707 32.500 -0.198 0.000 1.242 55 K HN -0.010 7.895 8.250 -0.265 0.186 0.467 56 S N -0.188 115.469 115.700 -0.073 0.000 2.515 56 S HA -0.085 4.422 4.470 0.061 0.000 0.231 56 S C 1.190 175.826 174.600 0.060 0.000 0.987 56 S CA 1.362 59.594 58.200 0.054 0.000 0.936 56 S CB 0.803 64.082 63.200 0.132 0.000 0.766 56 S HN 0.192 8.827 8.310 -0.098 -0.383 0.528 57 G N 0.088 108.817 108.800 -0.118 0.000 2.141 57 G HA2 -0.344 3.581 3.960 -0.058 0.000 0.242 57 G HA3 -0.344 3.368 3.960 -0.413 0.000 0.242 57 G C -1.877 172.731 174.900 -0.486 0.000 0.982 57 G CA 0.043 44.981 45.100 -0.270 0.000 0.662 57 G HN 0.049 8.717 8.290 -0.179 -0.485 0.527 58 F N -2.404 117.637 119.950 0.151 0.000 2.630 58 F HA 0.395 5.306 4.527 0.376 -0.159 0.325 58 F C -1.020 174.783 175.800 0.005 0.000 1.184 58 F CA -1.403 56.704 58.000 0.178 0.000 1.011 58 F CB 2.940 41.982 39.000 0.069 0.000 1.268 58 F HN -0.630 7.915 8.300 0.002 -0.244 0.480 59 I N 4.078 124.744 120.570 0.161 0.000 2.342 59 I HA 0.285 4.592 4.170 -0.105 -0.200 0.291 59 I C -0.811 175.301 176.117 -0.008 0.000 1.010 59 I CA -0.365 60.914 61.300 -0.036 0.000 1.308 59 I CB 0.886 38.799 38.000 -0.145 0.000 1.400 59 I HN 0.407 8.809 8.210 0.319 0.000 0.488 60 E N 6.178 126.349 120.200 -0.049 0.000 2.393 60 E HA 0.519 4.836 4.350 -0.055 0.000 0.265 60 E C 0.840 177.382 176.600 -0.096 0.000 0.941 60 E CA -2.612 53.752 56.400 -0.059 0.000 0.801 60 E CB 2.869 32.544 29.700 -0.041 0.000 1.313 60 E HN -0.374 7.936 8.360 -0.083 0.000 0.435 61 E N -0.641 119.510 120.200 -0.082 0.000 2.171 61 E HA -0.556 3.732 4.350 -0.103 0.000 0.197 61 E C 1.437 177.982 176.600 -0.091 0.000 0.997 61 E CA 3.274 59.623 56.400 -0.085 0.000 0.810 61 E CB -0.813 28.851 29.700 -0.059 0.000 0.738 61 E HN 0.685 9.005 8.360 -0.067 0.000 0.467 62 D N -0.864 119.490 120.400 -0.077 0.000 2.123 62 D HA -0.232 4.416 4.640 0.013 0.000 0.196 62 D C 1.332 177.513 176.300 -0.199 0.000 0.992 62 D CA 2.582 56.550 54.000 -0.052 0.000 0.833 62 D CB -0.164 40.623 40.800 -0.022 0.000 0.954 62 D HN 0.069 8.373 8.370 -0.066 0.026 0.455 63 E N -2.150 117.854 120.200 -0.325 0.000 2.086 63 E HA -0.091 3.620 4.350 -1.065 0.000 0.190 63 E C 2.375 178.605 176.600 -0.616 0.000 0.975 63 E CA 1.655 57.680 56.400 -0.626 0.000 0.813 63 E CB 0.602 30.065 29.700 -0.396 0.000 0.768 63 E HN -0.495 7.734 8.360 -0.217 0.000 0.457 64 L N -0.290 120.735 121.223 -0.330 0.000 2.261 64 L HA -0.311 3.909 4.340 -0.201 0.000 0.216 64 L C 1.502 178.266 176.870 -0.176 0.000 1.114 64 L CA 2.503 57.209 54.840 -0.223 0.000 0.777 64 L CB 0.027 41.985 42.059 -0.169 0.000 0.910 64 L HN 0.005 8.081 8.230 -0.258 0.000 0.440 65 G N -3.997 104.707 108.800 -0.160 0.000 2.484 65 G HA2 -0.141 3.826 3.960 0.011 0.000 0.218 65 G HA3 -0.141 3.883 3.960 0.107 0.000 0.218 65 G C -0.599 174.399 174.900 0.162 0.000 1.130 65 G CA 1.709 46.821 45.100 0.019 0.000 0.784 65 G HN -0.277 7.859 8.290 -0.208 0.029 0.543 66 F N -6.878 113.099 119.950 0.044 0.000 2.790 66 F HA 0.673 5.400 4.527 0.105 -0.138 0.347 66 F C -0.127 175.734 175.800 0.101 0.000 1.252 66 F CA -2.559 55.488 58.000 0.077 0.000 1.109 66 F CB 0.101 39.133 39.000 0.054 0.000 1.205 66 F HN -0.205 7.623 8.300 -0.546 0.144 0.510 67 I N 5.315 125.850 120.570 -0.059 0.000 2.182 67 I HA -0.508 3.572 4.170 -0.149 0.000 0.248 67 I C 0.185 176.429 176.117 0.213 0.000 1.073 67 I CA 3.236 64.540 61.300 0.006 0.000 1.335 67 I CB -0.567 37.468 38.000 0.058 0.000 1.031 67 I HN -0.453 7.694 8.210 -0.104 0.000 0.420 68 L N -1.090 120.364 121.223 0.385 0.000 2.189 68 L HA -0.471 4.326 4.340 0.762 0.000 0.214 68 L C 1.762 178.853 176.870 0.368 0.000 1.097 68 L CA 2.706 57.846 54.840 0.500 0.000 0.764 68 L CB -0.799 41.534 42.059 0.458 0.000 0.900 68 L HN -0.098 8.324 8.230 0.363 0.026 0.436 69 K N -2.002 118.574 120.400 0.292 0.000 2.515 69 K HA -0.132 4.538 4.320 0.211 -0.223 0.196 69 K C 2.167 178.854 176.600 0.144 0.000 1.038 69 K CA 2.263 58.690 56.287 0.233 0.000 0.967 69 K CB -0.245 32.431 32.500 0.294 0.000 0.780 69 K HN 0.217 8.523 8.250 0.325 0.139 0.483 70 G N -2.163 106.678 108.800 0.068 0.000 2.492 70 G HA2 -0.013 3.927 3.960 -0.034 0.000 0.214 70 G HA3 -0.013 3.956 3.960 -0.193 -0.124 0.214 70 G C 0.538 175.398 174.900 -0.068 0.000 1.147 70 G CA 0.699 45.758 45.100 -0.068 0.000 0.809 70 G HN -0.252 7.928 8.290 0.088 0.163 0.533 71 F N 0.516 120.549 119.950 0.137 0.000 2.163 71 F HA -0.191 4.408 4.527 0.120 0.000 0.297 71 F C -0.812 175.047 175.800 0.098 0.000 1.094 71 F CA 3.211 61.297 58.000 0.143 0.000 1.290 71 F CB 0.864 40.013 39.000 0.248 0.000 1.017 71 F HN -0.654 7.673 8.300 0.241 0.118 0.483 72 S N -6.459 109.406 115.700 0.276 0.000 2.688 72 S HA 0.253 4.801 4.470 0.131 0.000 0.266 72 S C -2.900 171.788 174.600 0.147 0.000 1.061 72 S CA -0.449 57.853 58.200 0.171 0.000 0.844 72 S CB 1.322 64.610 63.200 0.147 0.000 1.103 72 S HN -0.347 8.147 8.310 0.306 0.000 0.471 73 P HA 0.080 4.556 4.420 0.093 0.000 0.273 73 P C -0.700 176.657 177.300 0.094 0.000 1.250 73 P CA 0.424 63.577 63.100 0.088 0.000 0.793 73 P CB 0.376 32.112 31.700 0.059 0.000 1.011 74 D N -3.353 117.097 120.400 0.084 0.000 3.039 74 D HA -0.330 4.354 4.640 0.073 0.000 0.222 74 D C 0.634 177.006 176.300 0.120 0.000 1.179 74 D CA 1.225 55.275 54.000 0.084 0.000 0.880 74 D CB -0.272 40.567 40.800 0.065 0.000 1.115 74 D HN 0.247 8.661 8.370 0.073 0.000 0.416 75 A N -0.861 122.052 122.820 0.154 0.000 1.859 75 A HA -0.415 4.052 4.320 0.245 0.000 0.217 75 A C -0.666 177.041 177.584 0.206 0.000 1.198 75 A CA 2.354 54.520 52.037 0.214 0.000 0.629 75 A CB 0.418 19.563 19.000 0.241 0.000 0.830 75 A HN -0.248 7.894 8.150 0.144 0.095 0.446 76 R N -7.024 113.575 120.500 0.164 0.000 3.853 76 R HA -0.255 4.144 4.340 0.098 0.000 0.500 76 R C -2.235 174.175 176.300 0.183 0.000 0.241 76 R CA -0.242 55.941 56.100 0.139 0.000 1.562 76 R CB -0.509 29.862 30.300 0.118 0.000 1.072 76 R HN -0.107 8.249 8.270 0.143 0.000 0.532 77 D N -0.643 119.843 120.400 0.144 0.000 2.336 77 D HA 0.200 5.166 4.640 0.238 -0.184 0.249 77 D C 0.416 176.799 176.300 0.138 0.000 1.213 77 D CA -0.355 53.741 54.000 0.160 0.000 0.870 77 D CB -0.107 40.755 40.800 0.104 0.000 1.076 77 D HN 0.021 8.450 8.370 0.099 0.000 0.483 78 L N 3.483 124.794 121.223 0.147 0.000 2.482 78 L HA -0.159 4.254 4.340 0.121 0.000 0.273 78 L C 0.670 177.578 176.870 0.063 0.000 1.228 78 L CA 0.465 55.368 54.840 0.105 0.000 0.827 78 L CB -0.056 42.046 42.059 0.072 0.000 1.099 78 L HN 0.230 8.568 8.230 0.180 0.000 0.494 79 S N 0.209 115.936 115.700 0.044 0.000 2.573 79 S HA -0.145 4.343 4.470 0.031 0.000 0.277 79 S C 1.327 175.926 174.600 -0.002 0.000 1.346 79 S CA -0.707 57.507 58.200 0.024 0.000 1.034 79 S CB 1.631 64.844 63.200 0.022 0.000 0.879 79 S HN -0.081 8.261 8.310 0.054 0.000 0.528 80 A N 6.620 129.440 122.820 -0.000 0.000 1.917 80 A HA -0.277 4.033 4.320 -0.016 0.000 0.219 80 A C 2.137 179.703 177.584 -0.029 0.000 1.182 80 A CA 3.188 55.217 52.037 -0.013 0.000 0.633 80 A CB -0.400 18.597 19.000 -0.004 0.000 0.819 80 A HN 0.805 8.961 8.150 0.009 0.000 0.448 81 K N -2.509 117.878 120.400 -0.023 0.000 2.026 81 K HA -0.316 3.986 4.320 -0.029 0.000 0.208 81 K C 2.272 178.837 176.600 -0.059 0.000 1.048 81 K CA 2.870 59.139 56.287 -0.029 0.000 0.929 81 K CB -0.826 31.667 32.500 -0.012 0.000 0.713 81 K HN -0.317 7.907 8.250 -0.010 0.019 0.439 82 E N 0.288 120.447 120.200 -0.068 0.000 2.038 82 E HA -0.310 3.958 4.350 -0.137 0.000 0.195 82 E C 2.317 178.771 176.600 -0.243 0.000 1.000 82 E CA 3.279 59.594 56.400 -0.143 0.000 0.803 82 E CB -0.383 29.259 29.700 -0.096 0.000 0.750 82 E HN 0.069 8.328 8.360 -0.039 0.077 0.448 83 T N 1.914 116.361 114.554 -0.177 0.000 2.635 83 T HA -0.435 3.774 4.350 -0.236 0.000 0.267 83 T C 1.720 176.328 174.700 -0.154 0.000 1.040 83 T CA 5.402 67.398 62.100 -0.173 0.000 1.156 83 T CB -0.342 68.468 68.868 -0.097 0.000 0.863 83 T HN 0.234 8.405 8.240 -0.115 0.000 0.430 84 K N 1.627 121.963 120.400 -0.107 0.000 2.032 84 K HA -0.375 3.900 4.320 -0.075 0.000 0.209 84 K C 2.151 178.696 176.600 -0.092 0.000 1.048 84 K CA 3.527 59.765 56.287 -0.082 0.000 0.927 84 K CB -0.158 32.310 32.500 -0.055 0.000 0.712 84 K HN -0.265 7.931 8.250 -0.090 0.000 0.441 85 M N -0.316 119.221 119.600 -0.105 0.000 2.099 85 M HA -0.317 4.129 4.480 -0.057 0.000 0.262 85 M C 2.058 178.278 176.300 -0.133 0.000 1.067 85 M CA 3.629 58.874 55.300 -0.092 0.000 1.124 85 M CB 0.314 32.873 32.600 -0.069 0.000 1.353 85 M HN -0.195 8.029 8.290 -0.109 0.000 0.410 86 L N 0.836 121.896 121.223 -0.272 0.000 2.012 86 L HA -0.361 3.783 4.340 -0.327 0.000 0.210 86 L C 1.381 178.135 176.870 -0.194 0.000 1.073 86 L CA 3.420 58.036 54.840 -0.374 0.000 0.748 86 L CB -0.431 41.185 42.059 -0.738 0.000 0.891 86 L HN 0.706 8.634 8.230 -0.320 0.111 0.431 87 M N -0.504 119.001 119.600 -0.160 0.000 2.065 87 M HA -0.573 3.849 4.480 -0.097 0.000 0.259 87 M C 1.636 177.896 176.300 -0.067 0.000 1.069 87 M CA 4.336 59.576 55.300 -0.101 0.000 1.110 87 M CB -0.182 32.364 32.600 -0.089 0.000 1.328 87 M HN 0.184 8.366 8.290 -0.180 0.000 0.405 88 A N -1.968 120.816 122.820 -0.060 0.000 1.902 88 A HA -0.310 3.991 4.320 -0.032 0.000 0.217 88 A C 1.155 178.724 177.584 -0.024 0.000 1.181 88 A CA 2.412 54.428 52.037 -0.036 0.000 0.623 88 A CB -0.424 18.558 19.000 -0.031 0.000 0.818 88 A HN -0.664 7.442 8.150 -0.072 0.000 0.443 89 A N -3.081 119.726 122.820 -0.021 0.000 1.898 89 A HA -0.196 4.130 4.320 0.010 0.000 0.214 89 A C 1.582 179.143 177.584 -0.038 0.000 1.183 89 A CA 2.082 54.119 52.037 -0.001 0.000 0.622 89 A CB 0.505 19.547 19.000 0.070 0.000 0.824 89 A HN 0.064 8.085 8.150 -0.036 0.108 0.444 90 G N -2.298 106.480 108.800 -0.036 0.000 2.404 90 G HA2 -0.243 3.724 3.960 0.012 0.000 0.215 90 G HA3 -0.243 3.793 3.960 0.022 -0.063 0.215 90 G C 0.243 175.148 174.900 0.008 0.000 1.174 90 G CA 0.454 45.557 45.100 0.004 0.000 0.780 90 G HN -0.034 8.117 8.290 -0.045 0.112 0.537 91 D N 1.791 122.185 120.400 -0.010 0.000 2.441 91 D HA -0.014 4.630 4.640 0.007 0.000 0.243 91 D C 0.985 177.281 176.300 -0.007 0.000 1.257 91 D CA -0.809 53.189 54.000 -0.003 0.000 1.027 91 D CB -0.978 39.818 40.800 -0.007 0.000 1.084 91 D HN -0.458 7.898 8.370 -0.023 0.000 0.514 92 K N 4.224 124.620 120.400 -0.007 0.000 2.519 92 K HA -0.165 4.148 4.320 -0.012 0.000 0.196 92 K C 0.057 176.654 176.600 -0.005 0.000 1.041 92 K CA 1.728 58.010 56.287 -0.010 0.000 0.954 92 K CB -0.250 32.242 32.500 -0.014 0.000 0.774 92 K HN -0.205 8.004 8.250 -0.002 0.040 0.480 93 D N -3.834 116.566 120.400 -0.001 0.000 2.473 93 D HA 0.095 4.736 4.640 0.001 0.000 0.230 93 D C 0.266 176.566 176.300 -0.000 0.000 1.097 93 D CA -0.037 53.965 54.000 0.003 0.000 0.861 93 D CB 1.358 42.166 40.800 0.013 0.000 1.114 93 D HN -0.688 7.761 8.370 0.001 -0.079 0.500 94 G N -1.030 107.767 108.800 -0.005 0.000 2.144 94 G HA2 -0.290 3.668 3.960 -0.014 0.000 0.218 94 G HA3 -0.290 3.663 3.960 -0.012 0.000 0.218 94 G C 0.233 175.122 174.900 -0.020 0.000 0.988 94 G CA 0.216 45.309 45.100 -0.012 0.000 0.659 94 G HN -0.627 8.006 8.290 -0.004 -0.346 0.522 95 D N 1.502 121.891 120.400 -0.017 0.000 2.323 95 D HA -0.041 4.565 4.640 -0.057 0.000 0.209 95 D C 0.976 177.247 176.300 -0.050 0.000 0.973 95 D CA 1.125 55.101 54.000 -0.041 0.000 0.874 95 D CB 0.358 41.139 40.800 -0.032 0.000 0.930 95 D HN -0.482 8.251 8.370 -0.004 -0.365 0.521 96 G N -0.495 108.286 108.800 -0.032 0.000 2.166 96 G HA2 -0.467 3.505 3.960 -0.030 0.000 0.260 96 G HA3 -0.467 3.468 3.960 -0.043 0.000 0.260 96 G C -1.878 173.007 174.900 -0.024 0.000 0.986 96 G CA 0.862 45.942 45.100 -0.034 0.000 0.683 96 G HN 0.347 8.993 8.290 -0.022 -0.369 0.527 97 K N -2.300 118.104 120.400 0.006 0.000 2.371 97 K HA 0.519 4.997 4.320 0.028 -0.142 0.251 97 K C -0.482 176.170 176.600 0.087 0.000 0.934 97 K CA -1.728 54.595 56.287 0.060 0.000 0.798 97 K CB 3.129 35.708 32.500 0.131 0.000 1.204 97 K HN -0.912 7.277 8.250 0.008 0.066 0.427 98 I N 3.740 124.345 120.570 0.059 0.000 2.533 98 I HA -0.157 4.006 4.170 -0.012 0.000 0.284 98 I C -0.504 175.643 176.117 0.050 0.000 1.109 98 I CA 0.498 61.800 61.300 0.003 0.000 1.412 98 I CB 0.235 38.139 38.000 -0.160 0.000 1.396 98 I HN 0.040 8.279 8.210 0.049 0.000 0.543 99 G N 4.467 113.179 108.800 -0.147 0.000 2.454 99 G HA2 0.307 3.737 3.960 -0.882 0.000 0.329 99 G HA3 0.307 4.204 3.960 -0.321 -0.130 0.329 99 G C -0.576 173.880 174.900 -0.741 0.000 1.177 99 G CA -1.911 42.862 45.100 -0.546 0.000 0.951 99 G HN -0.583 7.797 8.290 -0.087 -0.142 0.485 100 V N 1.556 120.725 119.914 -1.241 0.000 2.252 100 V HA -0.498 3.335 4.120 -0.479 0.000 0.249 100 V C 1.084 177.090 176.094 -0.146 0.000 1.056 100 V CA 4.175 66.092 62.300 -0.638 0.000 1.022 100 V CB 0.575 32.117 31.823 -0.469 0.000 0.641 100 V HN 0.534 7.628 8.190 -1.827 0.000 0.445 101 D N -2.653 117.658 120.400 -0.148 0.000 2.144 101 D HA -0.243 4.387 4.640 -0.016 0.000 0.200 101 D C 1.933 178.220 176.300 -0.022 0.000 0.978 101 D CA 3.715 57.684 54.000 -0.052 0.000 0.833 101 D CB -0.454 40.311 40.800 -0.057 0.000 0.961 101 D HN 0.335 8.567 8.370 -0.229 0.000 0.470 102 E N 1.811 121.991 120.200 -0.033 0.000 2.012 102 E HA -0.336 4.005 4.350 -0.015 0.000 0.197 102 E C 2.354 178.981 176.600 0.045 0.000 1.007 102 E CA 3.093 59.491 56.400 -0.003 0.000 0.816 102 E CB -0.151 29.547 29.700 -0.004 0.000 0.762 102 E HN -0.589 7.724 8.360 -0.078 0.000 0.451 103 F N 0.571 120.458 119.950 -0.105 0.000 2.154 103 F HA -0.385 4.068 4.527 -0.123 0.000 0.301 103 F C 1.965 177.704 175.800 -0.101 0.000 1.087 103 F CA 2.566 60.532 58.000 -0.057 0.000 1.274 103 F CB 0.012 39.076 39.000 0.106 0.000 1.009 103 F HN 0.140 8.530 8.300 0.151 0.000 0.485 104 S N -3.372 112.383 115.700 0.092 0.000 2.382 104 S HA -0.310 4.319 4.470 0.265 0.000 0.228 104 S C 1.042 175.594 174.600 -0.080 0.000 1.027 104 S CA 2.928 61.175 58.200 0.078 0.000 0.991 104 S CB 0.197 63.467 63.200 0.116 0.000 0.823 104 S HN 0.279 8.678 8.310 0.170 0.013 0.469 105 T N -2.966 111.531 114.554 -0.096 0.000 2.969 105 T HA 0.191 4.502 4.350 -0.064 0.000 0.250 105 T C 1.349 175.977 174.700 -0.119 0.000 1.021 105 T CA 1.013 63.065 62.100 -0.081 0.000 1.003 105 T CB 1.348 70.195 68.868 -0.035 0.000 1.040 105 T HN -0.309 7.751 8.240 -0.063 0.142 0.492 106 L N 3.117 124.238 121.223 -0.169 0.000 2.119 106 L HA -0.303 3.945 4.340 -0.153 0.000 0.226 106 L C 1.107 177.846 176.870 -0.218 0.000 1.093 106 L CA 3.912 58.616 54.840 -0.226 0.000 0.806 106 L CB -0.493 41.369 42.059 -0.329 0.000 0.902 106 L HN 0.540 8.576 8.230 -0.144 0.107 0.444 107 V N -9.118 110.613 119.914 -0.305 0.000 3.590 107 V HA 0.165 4.285 4.120 0.001 0.000 0.265 107 V C 0.832 176.884 176.094 -0.071 0.000 1.239 107 V CA 1.723 63.907 62.300 -0.193 0.000 1.117 107 V CB -0.823 30.691 31.823 -0.515 0.000 0.818 107 V HN -0.375 7.520 8.190 -0.446 0.027 0.451 108 A N 1.966 124.744 122.820 -0.071 0.000 1.935 108 A HA -0.023 4.295 4.320 -0.003 0.000 0.214 108 A C 1.428 179.007 177.584 -0.009 0.000 1.178 108 A CA 2.652 54.676 52.037 -0.021 0.000 0.640 108 A CB -0.524 18.466 19.000 -0.017 0.000 0.825 108 A HN -0.092 7.808 8.150 -0.113 0.183 0.447 109 E N -2.662 117.528 120.200 -0.017 0.000 2.118 109 E HA -0.218 4.135 4.350 0.005 0.000 0.195 109 E C 0.436 177.053 176.600 0.028 0.000 0.992 109 E CA 1.341 57.742 56.400 0.002 0.000 0.804 109 E CB 0.326 30.023 29.700 -0.005 0.000 0.741 109 E HN 0.119 8.455 8.360 -0.039 0.000 0.458 110 S N 0.000 115.729 115.700 0.049 0.000 2.498 110 S HA 0.000 4.557 4.470 0.146 0.000 0.327 110 S CA 0.000 58.255 58.200 0.091 0.000 1.107 110 S CB 0.000 63.227 63.200 0.045 0.000 0.593 110 S HN 0.000 8.143 8.310 0.022 0.180 0.517