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 2jtt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MASPLDQAIG LLIGIFHKYS GKEGDKHTLS KKELKELIQK ELTIGSKLQD DATA SEQUENCE AEIVKLMDDL DRNKDQEVNF QEYITFLGAL AMIYNEALKG 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 4.479 4.480 -0.001 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 A N 0.946 123.767 122.820 0.001 0.000 1.859 2 A HA -0.283 4.038 4.320 0.003 0.000 0.218 2 A C 1.258 178.845 177.584 0.005 0.000 1.209 2 A CA 3.260 55.299 52.037 0.003 0.000 0.639 2 A CB -0.859 18.142 19.000 0.002 0.000 0.835 2 A HN 0.488 8.639 8.150 0.001 0.000 0.450 3 S N -1.743 113.960 115.700 0.005 0.000 2.368 3 S HA -0.187 4.288 4.470 0.008 0.000 0.225 3 S C -0.633 173.971 174.600 0.008 0.000 1.030 3 S CA 3.645 61.849 58.200 0.006 0.000 0.999 3 S CB -2.085 61.118 63.200 0.005 0.000 0.844 3 S HN 0.324 8.637 8.310 0.004 0.000 0.459 4 P HA -0.180 4.244 4.420 0.006 0.000 0.216 4 P C 1.383 178.687 177.300 0.007 0.000 1.150 4 P CA 2.551 65.654 63.100 0.005 0.000 0.837 4 P CB -0.231 31.469 31.700 0.001 0.000 0.786 5 L N -2.434 118.792 121.223 0.006 0.000 2.072 5 L HA -0.250 4.094 4.340 0.007 0.000 0.205 5 L C 1.344 178.223 176.870 0.015 0.000 1.079 5 L CA 2.861 57.705 54.840 0.008 0.000 0.752 5 L CB -0.216 41.846 42.059 0.005 0.000 0.906 5 L HN -0.232 8.001 8.230 0.005 0.000 0.436 6 D N -1.369 119.040 120.400 0.015 0.000 2.144 6 D HA -0.369 4.284 4.640 0.022 0.000 0.199 6 D C 2.406 178.721 176.300 0.025 0.000 0.984 6 D CA 3.824 57.836 54.000 0.019 0.000 0.834 6 D CB 0.196 41.004 40.800 0.014 0.000 0.955 6 D HN 0.247 8.624 8.370 0.011 0.000 0.465 7 Q N -1.882 117.932 119.800 0.023 0.000 2.172 7 Q HA -0.229 4.130 4.340 0.032 0.000 0.200 7 Q C 1.865 177.887 176.000 0.037 0.000 0.964 7 Q CA 2.737 58.558 55.803 0.029 0.000 0.855 7 Q CB -0.175 28.576 28.738 0.023 0.000 0.918 7 Q HN -0.074 8.207 8.270 0.018 0.000 0.444 8 A N 0.284 123.123 122.820 0.031 0.000 1.897 8 A HA -0.169 4.174 4.320 0.038 0.000 0.215 8 A C 2.025 179.641 177.584 0.053 0.000 1.181 8 A CA 2.566 54.623 52.037 0.035 0.000 0.620 8 A CB -0.921 18.089 19.000 0.018 0.000 0.821 8 A HN -0.703 7.360 8.150 0.024 0.102 0.443 9 I N -6.582 114.020 120.570 0.053 0.000 2.493 9 I HA -0.316 3.905 4.170 0.086 0.000 0.254 9 I C 1.629 177.810 176.117 0.107 0.000 1.160 9 I CA 2.917 64.264 61.300 0.079 0.000 1.445 9 I CB -0.641 37.399 38.000 0.066 0.000 1.086 9 I HN 0.277 8.511 8.210 0.040 0.000 0.433 10 G N -0.090 108.759 108.800 0.081 0.000 2.448 10 G HA2 -0.221 3.789 3.960 0.083 0.000 0.218 10 G HA3 -0.221 3.775 3.960 0.061 0.000 0.218 10 G C 1.111 176.074 174.900 0.104 0.000 1.135 10 G CA 1.797 46.946 45.100 0.082 0.000 0.784 10 G HN -0.454 7.761 8.290 0.062 0.112 0.543 11 L N 2.464 123.749 121.223 0.104 0.000 2.027 11 L HA -0.171 4.237 4.340 0.114 0.000 0.206 11 L C 1.767 178.746 176.870 0.182 0.000 1.074 11 L CA 2.568 57.481 54.840 0.121 0.000 0.745 11 L CB -0.661 41.454 42.059 0.092 0.000 0.898 11 L HN -0.417 7.745 8.230 0.087 0.119 0.433 12 L N -1.630 119.717 121.223 0.207 0.000 2.042 12 L HA -0.342 4.207 4.340 0.348 0.000 0.210 12 L C 2.651 179.769 176.870 0.412 0.000 1.076 12 L CA 4.145 59.176 54.840 0.318 0.000 0.749 12 L CB -0.462 41.763 42.059 0.275 0.000 0.893 12 L HN -0.693 7.634 8.230 0.162 0.000 0.432 13 I N -1.974 118.790 120.570 0.323 0.000 2.353 13 I HA -0.425 3.957 4.170 0.352 0.000 0.248 13 I C 1.976 178.249 176.117 0.260 0.000 1.119 13 I CA 3.848 65.309 61.300 0.268 0.000 1.417 13 I CB -0.501 37.550 38.000 0.086 0.000 1.078 13 I HN -0.653 7.709 8.210 0.255 0.000 0.421 14 G N 0.000 108.923 108.800 0.204 0.000 2.448 14 G HA2 -0.283 3.768 3.960 0.152 0.000 0.219 14 G HA3 -0.283 3.762 3.960 0.141 0.000 0.219 14 G C 0.151 175.178 174.900 0.212 0.000 1.127 14 G CA 1.987 47.191 45.100 0.174 0.000 0.766 14 G HN -0.104 8.191 8.290 0.183 0.105 0.552 15 I N 0.370 121.101 120.570 0.270 0.000 2.270 15 I HA -0.291 4.056 4.170 0.296 0.000 0.239 15 I C 1.221 177.570 176.117 0.387 0.000 1.080 15 I CA 3.028 64.517 61.300 0.314 0.000 1.383 15 I CB 0.449 38.629 38.000 0.300 0.000 1.097 15 I HN -0.343 8.017 8.210 0.276 0.015 0.420 16 F N 0.142 120.222 119.950 0.216 0.000 2.075 16 F HA -0.497 4.037 4.527 0.013 0.000 0.297 16 F C 1.332 177.213 175.800 0.135 0.000 1.113 16 F CA 3.927 61.994 58.000 0.111 0.000 1.218 16 F CB 0.618 39.681 39.000 0.105 0.000 0.984 16 F HN -0.115 8.510 8.300 0.541 0.000 0.472 17 H N -1.072 118.178 119.070 0.299 0.000 2.524 17 H HA -0.082 4.545 4.556 0.118 0.000 0.282 17 H C 2.428 177.720 175.328 -0.059 0.000 1.016 17 H CA 3.197 59.321 56.048 0.127 0.000 1.270 17 H CB 0.204 30.050 29.762 0.140 0.000 1.394 17 H HN -0.109 8.504 8.280 0.555 0.000 0.568 18 K N -1.204 119.129 120.400 -0.112 0.000 2.097 18 K HA -0.312 3.828 4.320 -0.300 0.000 0.206 18 K C 2.002 178.206 176.600 -0.660 0.000 1.049 18 K CA 3.478 59.551 56.287 -0.357 0.000 0.933 18 K CB -0.264 32.028 32.500 -0.347 0.000 0.717 18 K HN -0.317 7.940 8.250 0.066 0.032 0.442 19 Y N -1.943 118.206 120.300 -0.251 0.000 2.231 19 Y HA -0.230 4.190 4.550 -0.217 0.000 0.294 19 Y C 2.729 178.402 175.900 -0.379 0.000 1.120 19 Y CA 2.897 60.822 58.100 -0.292 0.000 1.141 19 Y CB 0.050 38.337 38.460 -0.289 0.000 1.022 19 Y HN -0.550 7.611 8.280 -0.165 0.020 0.523 20 S N 0.683 116.116 115.700 -0.445 0.000 2.368 20 S HA -0.178 4.201 4.470 -0.349 -0.118 0.225 20 S C 2.101 176.455 174.600 -0.410 0.000 1.030 20 S CA 2.903 60.839 58.200 -0.440 0.000 0.999 20 S CB -0.032 62.885 63.200 -0.471 0.000 0.844 20 S HN -0.282 7.710 8.310 -0.529 0.000 0.459 21 G N -1.043 107.409 108.800 -0.579 0.000 3.262 21 G HA2 0.044 3.878 3.960 -0.416 0.000 0.228 21 G HA3 0.044 3.601 3.960 -0.671 0.000 0.228 21 G C 0.523 175.224 174.900 -0.332 0.000 1.197 21 G CA -0.460 44.333 45.100 -0.511 0.000 0.819 21 G HN -0.223 7.635 8.290 -0.719 0.000 0.531 22 K N 1.087 121.307 120.400 -0.300 0.000 2.211 22 K HA -0.149 4.020 4.320 -0.253 0.000 0.203 22 K C 0.523 177.023 176.600 -0.166 0.000 1.050 22 K CA 2.011 58.154 56.287 -0.241 0.000 0.945 22 K CB 0.351 32.705 32.500 -0.243 0.000 0.732 22 K HN -0.596 7.282 8.250 -0.317 0.182 0.451 23 E N -4.483 115.627 120.200 -0.150 0.000 2.876 23 E HA 0.159 4.450 4.350 -0.098 0.000 0.208 23 E C -0.327 176.211 176.600 -0.103 0.000 0.981 23 E CA -0.528 55.806 56.400 -0.109 0.000 1.174 23 E CB 0.381 30.030 29.700 -0.086 0.000 1.047 23 E HN 0.044 8.276 8.360 -0.172 0.025 0.477 24 G N 1.390 110.114 108.800 -0.127 0.000 2.335 24 G HA2 -0.106 3.801 3.960 -0.087 0.000 0.291 24 G HA3 -0.106 3.792 3.960 -0.102 0.000 0.291 24 G C -2.078 172.735 174.900 -0.146 0.000 1.261 24 G CA 0.144 45.176 45.100 -0.113 0.000 0.871 24 G HN -0.815 7.380 8.290 -0.158 0.000 0.491 25 D N -2.478 117.843 120.400 -0.130 0.000 2.340 25 D HA -0.146 4.413 4.640 -0.135 0.000 0.220 25 D C -0.236 175.855 176.300 -0.349 0.000 1.039 25 D CA 0.088 53.992 54.000 -0.160 0.000 0.866 25 D CB -0.154 40.604 40.800 -0.069 0.000 0.913 25 D HN 0.153 8.465 8.370 -0.097 0.000 0.523 26 K N -0.313 119.910 120.400 -0.294 0.000 2.469 26 K HA -0.214 3.996 4.320 -0.183 0.000 0.274 26 K C -0.394 175.998 176.600 -0.346 0.000 0.983 26 K CA 0.374 56.505 56.287 -0.260 0.000 0.974 26 K CB 0.689 33.105 32.500 -0.140 0.000 0.913 26 K HN -0.137 7.892 8.250 -0.213 0.093 0.493 27 H N -0.681 118.468 119.070 0.131 0.000 2.581 27 H HA 0.308 5.096 4.556 0.387 0.000 0.275 27 H C -1.365 174.190 175.328 0.378 0.000 1.126 27 H CA -0.738 55.476 56.048 0.278 0.000 1.097 27 H CB 0.427 30.313 29.762 0.206 0.000 1.626 27 H HN 0.349 8.683 8.280 0.090 0.000 0.565 28 T N -4.246 110.463 114.554 0.257 0.000 2.924 28 T HA 0.393 5.078 4.350 0.404 -0.093 0.291 28 T C -1.445 173.225 174.700 -0.050 0.000 1.045 28 T CA -1.969 60.253 62.100 0.203 0.000 1.015 28 T CB 2.791 71.743 68.868 0.139 0.000 1.103 28 T HN -0.673 7.561 8.240 0.104 0.068 0.496 29 L N 3.081 124.257 121.223 -0.078 0.000 2.305 29 L HA 0.369 4.699 4.340 -0.222 -0.123 0.284 29 L C -1.166 175.663 176.870 -0.068 0.000 1.013 29 L CA -1.071 53.664 54.840 -0.175 0.000 0.819 29 L CB 1.031 42.927 42.059 -0.271 0.000 1.227 29 L HN 0.950 9.222 8.230 0.071 0.000 0.417 30 S N 3.112 118.773 115.700 -0.066 0.000 2.634 30 S HA 0.133 4.588 4.470 -0.025 0.000 0.261 30 S C 1.173 175.745 174.600 -0.045 0.000 1.271 30 S CA -1.176 57.000 58.200 -0.041 0.000 0.985 30 S CB 1.383 64.561 63.200 -0.036 0.000 0.968 30 S HN 0.641 9.321 8.310 -0.086 -0.422 0.568 31 K N 2.543 122.923 120.400 -0.034 0.000 2.103 31 K HA -0.379 3.915 4.320 -0.043 0.000 0.207 31 K C 2.265 178.842 176.600 -0.039 0.000 1.048 31 K CA 4.146 60.411 56.287 -0.036 0.000 0.930 31 K CB -0.204 32.280 32.500 -0.026 0.000 0.716 31 K HN 0.821 9.055 8.250 -0.026 0.000 0.444 32 K N -1.950 118.431 120.400 -0.032 0.000 2.103 32 K HA -0.260 4.044 4.320 -0.025 0.000 0.204 32 K C 1.754 178.338 176.600 -0.027 0.000 1.052 32 K CA 3.144 59.416 56.287 -0.026 0.000 0.945 32 K CB -1.304 31.186 32.500 -0.017 0.000 0.722 32 K HN -0.001 8.231 8.250 -0.029 0.000 0.443 33 E N 0.668 120.848 120.200 -0.034 0.000 2.038 33 E HA -0.286 4.111 4.350 0.078 0.000 0.195 33 E C 2.163 178.691 176.600 -0.119 0.000 1.000 33 E CA 3.482 59.868 56.400 -0.023 0.000 0.803 33 E CB -0.638 29.018 29.700 -0.074 0.000 0.750 33 E HN -0.165 8.091 8.360 -0.042 0.078 0.448 34 L N -1.126 120.021 121.223 -0.127 0.000 2.056 34 L HA -0.250 3.976 4.340 -0.190 0.000 0.207 34 L C 1.350 178.135 176.870 -0.141 0.000 1.078 34 L CA 3.169 57.926 54.840 -0.138 0.000 0.749 34 L CB -0.456 41.558 42.059 -0.075 0.000 0.901 34 L HN -0.059 8.113 8.230 -0.096 0.000 0.433 35 K N -0.571 119.768 120.400 -0.101 0.000 2.057 35 K HA -0.428 3.849 4.320 -0.071 0.000 0.207 35 K C 2.045 178.578 176.600 -0.112 0.000 1.049 35 K CA 3.764 60.002 56.287 -0.083 0.000 0.931 35 K CB -0.237 32.234 32.500 -0.049 0.000 0.714 35 K HN -0.626 7.575 8.250 -0.081 0.000 0.440 36 E N -0.645 119.482 120.200 -0.121 0.000 2.106 36 E HA -0.304 4.016 4.350 -0.051 0.000 0.192 36 E C 2.437 178.800 176.600 -0.395 0.000 0.984 36 E CA 2.709 59.043 56.400 -0.109 0.000 0.806 36 E CB -0.278 29.462 29.700 0.067 0.000 0.750 36 E HN -0.273 8.031 8.360 -0.092 0.000 0.458 37 L N 0.647 121.348 121.223 -0.871 0.000 1.989 37 L HA -0.363 2.653 4.340 -2.207 0.000 0.211 37 L C 1.756 178.349 176.870 -0.462 0.000 1.071 37 L CA 3.519 57.598 54.840 -1.268 0.000 0.749 37 L CB -0.009 41.440 42.059 -1.016 0.000 0.890 37 L HN 0.187 8.028 8.230 -0.649 0.000 0.431 38 I N -1.470 118.957 120.570 -0.237 0.000 2.142 38 I HA -0.647 3.494 4.170 -0.047 0.000 0.240 38 I C 1.897 177.976 176.117 -0.064 0.000 1.078 38 I CA 4.184 65.433 61.300 -0.086 0.000 1.343 38 I CB -0.203 37.779 38.000 -0.029 0.000 1.046 38 I HN 0.034 8.101 8.210 -0.239 0.000 0.405 39 Q N -2.313 117.446 119.800 -0.069 0.000 2.226 39 Q HA -0.241 4.233 4.340 -0.012 -0.141 0.204 39 Q C 3.096 179.088 176.000 -0.012 0.000 0.975 39 Q CA 2.460 58.246 55.803 -0.029 0.000 0.866 39 Q CB -0.479 28.246 28.738 -0.022 0.000 0.915 39 Q HN 0.034 8.248 8.270 -0.094 0.000 0.440 40 K N -0.244 120.141 120.400 -0.023 0.000 2.078 40 K HA -0.109 4.237 4.320 0.044 0.000 0.203 40 K C 1.868 178.495 176.600 0.044 0.000 1.043 40 K CA 2.137 58.446 56.287 0.037 0.000 0.960 40 K CB 0.010 32.584 32.500 0.123 0.000 0.761 40 K HN -0.202 7.980 8.250 -0.089 0.015 0.448 41 E N -2.516 117.696 120.200 0.020 0.000 2.140 41 E HA -0.042 4.358 4.350 0.084 0.000 0.191 41 E C 1.559 178.187 176.600 0.047 0.000 0.973 41 E CA 1.810 58.243 56.400 0.056 0.000 0.829 41 E CB 0.590 30.332 29.700 0.070 0.000 0.781 41 E HN 0.104 8.324 8.360 -0.057 0.106 0.466 42 L N -3.774 117.466 121.223 0.029 0.000 2.609 42 L HA 0.133 4.500 4.340 0.046 0.000 0.230 42 L C 0.255 177.144 176.870 0.032 0.000 1.087 42 L CA -0.072 54.791 54.840 0.039 0.000 0.874 42 L CB 0.945 43.032 42.059 0.047 0.000 1.114 42 L HN -0.136 8.097 8.230 0.005 0.000 0.488 43 T N -3.704 110.863 114.554 0.022 0.000 14.016 43 T HA -0.552 4.001 4.350 0.013 -0.195 0.419 43 T C -0.702 174.010 174.700 0.021 0.000 1.441 43 T CA 1.649 63.761 62.100 0.019 0.000 2.336 43 T CB -0.757 68.125 68.868 0.022 0.000 2.765 43 T HN -0.224 8.024 8.240 0.014 0.000 0.338 44 I N -0.427 120.158 120.570 0.024 0.000 3.105 44 I HA 0.039 4.228 4.170 0.031 0.000 0.309 44 I C -0.862 175.271 176.117 0.027 0.000 1.438 44 I CA -0.430 60.886 61.300 0.026 0.000 0.938 44 I CB 3.157 41.168 38.000 0.019 0.000 1.328 44 I HN -0.224 8.000 8.210 0.024 0.000 0.522 45 G N 2.207 111.023 108.800 0.028 0.000 2.408 45 G HA2 0.010 3.986 3.960 0.027 0.000 0.213 45 G HA3 0.010 4.051 3.960 0.026 -0.066 0.213 45 G C -0.781 174.130 174.900 0.019 0.000 1.177 45 G CA 0.845 45.960 45.100 0.025 0.000 0.802 45 G HN 0.389 8.802 8.290 0.028 -0.106 0.533 46 S N -2.205 113.505 115.700 0.016 0.000 2.546 46 S HA 0.292 4.770 4.470 0.013 0.000 0.272 46 S C 0.010 174.617 174.600 0.011 0.000 1.140 46 S CA -1.810 56.397 58.200 0.013 0.000 0.920 46 S CB 0.976 64.183 63.200 0.010 0.000 1.083 46 S HN -0.512 8.079 8.310 0.017 -0.270 0.476 47 K N 5.397 125.803 120.400 0.010 0.000 2.360 47 K HA -0.171 4.154 4.320 0.009 0.000 0.201 47 K C 1.862 178.467 176.600 0.007 0.000 1.046 47 K CA 2.256 58.548 56.287 0.008 0.000 0.945 47 K CB -0.323 32.182 32.500 0.008 0.000 0.750 47 K HN 0.731 8.987 8.250 0.010 0.000 0.464 48 L N -1.688 119.539 121.223 0.007 0.000 2.265 48 L HA -0.276 4.067 4.340 0.005 0.000 0.215 48 L C 2.021 178.894 176.870 0.006 0.000 1.117 48 L CA 1.947 56.790 54.840 0.006 0.000 0.782 48 L CB -0.482 41.580 42.059 0.005 0.000 0.914 48 L HN -0.725 7.461 8.230 0.007 0.048 0.441 49 Q N -2.429 117.376 119.800 0.008 0.000 2.444 49 Q HA -0.088 4.436 4.340 0.008 -0.179 0.206 49 Q C 1.425 177.431 176.000 0.010 0.000 0.948 49 Q CA 1.025 56.834 55.803 0.009 0.000 0.946 49 Q CB -0.277 28.469 28.738 0.012 0.000 1.027 49 Q HN 0.016 8.137 8.270 0.009 0.155 0.513 50 D N 1.224 121.629 120.400 0.008 0.000 2.218 50 D HA -0.381 4.263 4.640 0.007 0.000 0.204 50 D C 0.865 177.168 176.300 0.005 0.000 0.976 50 D CA 3.415 57.419 54.000 0.006 0.000 0.853 50 D CB -0.038 40.764 40.800 0.003 0.000 0.939 50 D HN -0.470 7.845 8.370 0.007 0.060 0.481 51 A N -1.763 121.060 122.820 0.005 0.000 1.972 51 A HA -0.199 4.122 4.320 0.003 0.000 0.219 51 A C 2.400 179.988 177.584 0.008 0.000 1.169 51 A CA 2.887 54.926 52.037 0.005 0.000 0.635 51 A CB -0.477 18.526 19.000 0.004 0.000 0.810 51 A HN -0.181 7.944 8.150 0.005 0.028 0.446 52 E N -1.487 118.720 120.200 0.011 0.000 2.230 52 E HA -0.138 4.222 4.350 0.017 0.000 0.192 52 E C 2.239 178.853 176.600 0.023 0.000 0.987 52 E CA 2.310 58.720 56.400 0.017 0.000 0.841 52 E CB -0.371 29.339 29.700 0.016 0.000 0.783 52 E HN -0.400 7.825 8.360 0.010 0.141 0.481 53 I N 0.207 120.788 120.570 0.018 0.000 2.226 53 I HA -0.336 3.853 4.170 0.031 0.000 0.245 53 I C 1.905 178.024 176.117 0.003 0.000 1.100 53 I CA 2.807 64.117 61.300 0.017 0.000 1.374 53 I CB -1.064 36.943 38.000 0.011 0.000 1.057 53 I HN 0.007 8.143 8.210 0.015 0.083 0.413 54 V N -4.917 114.996 119.914 -0.001 0.000 2.759 54 V HA -0.429 3.680 4.120 -0.018 0.000 0.256 54 V C 1.578 177.668 176.094 -0.006 0.000 1.080 54 V CA 3.859 66.154 62.300 -0.009 0.000 1.101 54 V CB -0.646 31.172 31.823 -0.008 0.000 0.698 54 V HN 0.371 8.562 8.190 0.001 0.000 0.477 55 K N 0.484 120.887 120.400 0.006 0.000 2.116 55 K HA -0.178 4.147 4.320 0.008 0.000 0.203 55 K C 1.817 178.432 176.600 0.024 0.000 1.052 55 K CA 1.781 58.076 56.287 0.014 0.000 0.952 55 K CB -0.589 31.923 32.500 0.021 0.000 0.729 55 K HN -0.726 7.408 8.250 0.010 0.122 0.446 56 L N 0.599 121.844 121.223 0.038 0.000 2.083 56 L HA -0.271 4.154 4.340 0.142 0.000 0.209 56 L C 1.702 178.514 176.870 -0.097 0.000 1.083 56 L CA 3.180 58.055 54.840 0.059 0.000 0.752 56 L CB -0.056 42.075 42.059 0.121 0.000 0.899 56 L HN 0.251 8.397 8.230 0.036 0.106 0.433 57 M N -1.136 118.414 119.600 -0.083 0.000 2.117 57 M HA -0.415 3.964 4.480 -0.167 0.000 0.262 57 M C 1.706 177.945 176.300 -0.102 0.000 1.065 57 M CA 3.052 58.284 55.300 -0.112 0.000 1.114 57 M CB -1.095 31.467 32.600 -0.064 0.000 1.361 57 M HN 0.385 8.545 8.290 -0.039 0.106 0.408 58 D N -0.441 119.926 120.400 -0.055 0.000 2.144 58 D HA -0.284 4.336 4.640 -0.032 0.000 0.200 58 D C 2.202 178.485 176.300 -0.029 0.000 0.978 58 D CA 3.548 57.528 54.000 -0.033 0.000 0.833 58 D CB -0.090 40.704 40.800 -0.011 0.000 0.961 58 D HN -0.278 8.069 8.370 -0.038 0.000 0.470 59 D N -0.929 119.458 120.400 -0.022 0.000 2.269 59 D HA -0.162 4.510 4.640 0.052 0.000 0.208 59 D C 1.774 178.034 176.300 -0.067 0.000 0.963 59 D CA 2.490 56.509 54.000 0.032 0.000 0.864 59 D CB 0.056 40.958 40.800 0.170 0.000 0.936 59 D HN -0.062 8.219 8.370 -0.020 0.077 0.505 60 L N -1.874 119.149 121.223 -0.333 0.000 2.044 60 L HA -0.252 3.787 4.340 -0.502 0.000 0.205 60 L C 1.666 178.457 176.870 -0.131 0.000 1.075 60 L CA 2.909 57.490 54.840 -0.432 0.000 0.747 60 L CB 0.488 42.205 42.059 -0.569 0.000 0.903 60 L HN -0.354 7.587 8.230 -0.316 0.099 0.435 61 D N -1.727 118.622 120.400 -0.085 0.000 2.350 61 D HA -0.239 4.396 4.640 -0.007 0.000 0.216 61 D C 1.485 177.784 176.300 -0.001 0.000 0.968 61 D CA 2.194 56.179 54.000 -0.025 0.000 0.894 61 D CB -0.105 40.681 40.800 -0.024 0.000 0.909 61 D HN 0.104 8.407 8.370 -0.111 0.000 0.520 62 R N -0.035 120.466 120.500 0.003 0.000 2.185 62 R HA -0.271 4.081 4.340 0.020 0.000 0.247 62 R C 1.743 178.064 176.300 0.034 0.000 1.159 62 R CA 2.291 58.406 56.100 0.025 0.000 0.988 62 R CB -0.470 29.856 30.300 0.043 0.000 0.871 62 R HN -0.417 7.691 8.270 -0.015 0.153 0.458 63 N N -3.195 115.529 118.700 0.040 0.000 2.309 63 N HA -0.149 4.620 4.740 0.049 0.000 0.182 63 N C 0.944 176.480 175.510 0.042 0.000 1.018 63 N CA 2.233 55.312 53.050 0.048 0.000 0.876 63 N CB 0.518 39.042 38.487 0.062 0.000 0.972 63 N HN -0.576 7.785 8.380 0.035 0.040 0.434 64 K N -3.748 116.674 120.400 0.038 0.000 2.590 64 K HA 0.071 4.413 4.320 0.036 0.000 0.218 64 K C -0.948 175.668 176.600 0.027 0.000 1.536 64 K CA -0.115 56.194 56.287 0.037 0.000 1.013 64 K CB 2.818 35.347 32.500 0.048 0.000 1.265 64 K HN -0.468 7.663 8.250 0.033 0.138 0.603 65 D N -1.196 119.216 120.400 0.021 0.000 2.835 65 D HA -0.358 4.409 4.640 0.011 -0.121 0.230 65 D C -1.129 175.178 176.300 0.012 0.000 1.130 65 D CA 1.628 55.637 54.000 0.014 0.000 0.738 65 D CB -1.301 39.508 40.800 0.015 0.000 1.090 65 D HN 0.250 8.632 8.370 0.021 0.000 0.433 66 Q N -3.654 116.153 119.800 0.013 0.000 2.106 66 Q HA -0.048 4.295 4.340 0.005 0.000 0.156 66 Q C -2.529 173.476 176.000 0.009 0.000 0.650 66 Q CA 1.644 57.453 55.803 0.010 0.000 0.897 66 Q CB 2.111 30.857 28.738 0.014 0.000 1.128 66 Q HN 0.148 8.807 8.270 0.014 -0.381 0.316 67 E N -3.661 116.550 120.200 0.019 0.000 2.363 67 E HA 0.201 4.599 4.350 0.008 -0.043 0.281 67 E C -2.934 173.696 176.600 0.050 0.000 0.953 67 E CA -1.362 55.051 56.400 0.022 0.000 0.778 67 E CB 2.878 32.587 29.700 0.015 0.000 1.220 67 E HN -0.668 7.708 8.360 0.027 0.000 0.431 68 V N 1.372 121.324 119.914 0.063 0.000 2.509 68 V HA 0.218 4.397 4.120 0.099 0.000 0.284 68 V C -2.048 174.167 176.094 0.203 0.000 1.047 68 V CA -1.255 61.112 62.300 0.113 0.000 0.952 68 V CB 2.716 34.599 31.823 0.100 0.000 0.988 68 V HN 0.492 8.706 8.190 0.040 0.000 0.469 69 N N 7.287 126.119 118.700 0.220 0.000 2.476 69 N HA 0.019 4.982 4.740 0.372 0.000 0.275 69 N C 0.301 176.015 175.510 0.341 0.000 1.190 69 N CA -0.734 52.494 53.050 0.295 0.000 0.977 69 N CB 1.987 40.597 38.487 0.204 0.000 1.200 69 N HN -0.072 8.408 8.380 0.168 0.000 0.515 70 F N 3.783 123.824 119.950 0.152 0.000 2.091 70 F HA -0.441 3.758 4.527 -0.546 0.000 0.299 70 F C 1.627 177.395 175.800 -0.054 0.000 1.103 70 F CA 4.777 62.641 58.000 -0.226 0.000 1.228 70 F CB 0.483 39.225 39.000 -0.430 0.000 0.984 70 F HN 0.164 8.764 8.300 0.500 0.000 0.477 71 Q N -2.040 117.662 119.800 -0.163 0.000 2.119 71 Q HA -0.322 3.737 4.340 -0.469 0.000 0.201 71 Q C 2.247 178.178 176.000 -0.115 0.000 0.972 71 Q CA 3.963 59.631 55.803 -0.225 0.000 0.847 71 Q CB -0.665 28.038 28.738 -0.058 0.000 0.903 71 Q HN 0.299 8.617 8.270 0.079 0.000 0.433 72 E N -0.355 119.851 120.200 0.010 0.000 2.107 72 E HA -0.272 4.106 4.350 0.046 0.000 0.191 72 E C 2.143 178.815 176.600 0.120 0.000 0.982 72 E CA 3.024 59.465 56.400 0.068 0.000 0.809 72 E CB -0.897 28.863 29.700 0.100 0.000 0.756 72 E HN -0.329 8.061 8.360 0.050 0.000 0.459 73 Y N 1.480 121.786 120.300 0.009 0.000 2.165 73 Y HA -0.369 4.235 4.550 0.090 0.000 0.286 73 Y C 1.740 177.646 175.900 0.010 0.000 1.155 73 Y CA 3.669 61.803 58.100 0.057 0.000 1.164 73 Y CB 0.111 38.683 38.460 0.187 0.000 0.978 73 Y HN -0.020 8.410 8.280 0.251 0.000 0.513 74 I N -2.012 118.435 120.570 -0.205 0.000 2.315 74 I HA -0.566 3.376 4.170 -0.379 0.000 0.248 74 I C 1.898 177.911 176.117 -0.175 0.000 1.117 74 I CA 3.746 64.865 61.300 -0.301 0.000 1.404 74 I CB -0.404 37.350 38.000 -0.411 0.000 1.071 74 I HN -0.080 8.019 8.210 -0.184 0.000 0.419 75 T N 2.672 117.167 114.554 -0.098 0.000 2.720 75 T HA -0.381 3.928 4.350 -0.068 0.000 0.268 75 T C 1.578 176.269 174.700 -0.015 0.000 1.037 75 T CA 5.067 67.140 62.100 -0.045 0.000 1.144 75 T CB -0.356 68.507 68.868 -0.008 0.000 0.864 75 T HN 0.154 8.229 8.240 -0.097 0.107 0.444 76 F N 2.458 122.337 119.950 -0.120 0.000 2.186 76 F HA -0.251 4.233 4.527 -0.072 0.000 0.299 76 F C 0.868 176.580 175.800 -0.148 0.000 1.090 76 F CA 3.511 61.445 58.000 -0.109 0.000 1.307 76 F CB 0.216 39.167 39.000 -0.082 0.000 1.019 76 F HN -0.061 8.336 8.300 0.161 0.000 0.489 77 L N -2.247 118.932 121.223 -0.072 0.000 2.191 77 L HA -0.432 3.837 4.340 -0.119 0.000 0.212 77 L C 2.268 179.049 176.870 -0.148 0.000 1.103 77 L CA 2.609 57.358 54.840 -0.151 0.000 0.769 77 L CB -0.862 41.058 42.059 -0.231 0.000 0.908 77 L HN 0.063 8.162 8.230 -0.092 0.076 0.438 78 G N -1.610 107.105 108.800 -0.142 0.000 2.408 78 G HA2 -0.337 3.569 3.960 -0.089 0.000 0.217 78 G HA3 -0.337 3.562 3.960 -0.100 0.000 0.217 78 G C 0.467 175.281 174.900 -0.142 0.000 1.150 78 G CA 1.924 46.955 45.100 -0.115 0.000 0.776 78 G HN 0.080 8.176 8.290 -0.134 0.113 0.542 79 A N 2.166 124.847 122.820 -0.231 0.000 1.929 79 A HA -0.103 4.100 4.320 -0.195 0.000 0.216 79 A C 1.779 179.176 177.584 -0.311 0.000 1.176 79 A CA 2.522 54.386 52.037 -0.289 0.000 0.628 79 A CB -0.664 18.093 19.000 -0.404 0.000 0.816 79 A HN -0.542 7.357 8.150 -0.259 0.096 0.444 80 L N -1.228 119.771 121.223 -0.374 0.000 2.046 80 L HA -0.350 3.833 4.340 -0.260 0.000 0.208 80 L C 1.826 178.706 176.870 0.016 0.000 1.077 80 L CA 2.799 57.510 54.840 -0.214 0.000 0.747 80 L CB -0.369 41.597 42.059 -0.155 0.000 0.896 80 L HN 0.095 8.033 8.230 -0.487 0.000 0.432 81 A N -1.817 121.025 122.820 0.037 0.000 1.933 81 A HA -0.264 4.236 4.320 0.300 0.000 0.218 81 A C 2.240 179.885 177.584 0.101 0.000 1.175 81 A CA 2.795 54.908 52.037 0.127 0.000 0.628 81 A CB -0.625 18.383 19.000 0.012 0.000 0.814 81 A HN 0.209 8.214 8.150 -0.054 0.112 0.444 82 M N -1.295 118.298 119.600 -0.011 0.000 2.296 82 M HA -0.249 4.225 4.480 -0.010 0.000 0.265 82 M C 1.655 177.919 176.300 -0.060 0.000 1.064 82 M CA 1.276 56.555 55.300 -0.036 0.000 1.109 82 M CB -0.288 32.270 32.600 -0.071 0.000 1.396 82 M HN -0.529 7.643 8.290 -0.059 0.083 0.430 83 I N -2.153 118.343 120.570 -0.122 0.000 2.361 83 I HA -0.341 3.723 4.170 -0.178 0.000 0.251 83 I C 1.587 177.536 176.117 -0.280 0.000 1.133 83 I CA 2.528 63.689 61.300 -0.231 0.000 1.413 83 I CB 0.048 37.851 38.000 -0.329 0.000 1.073 83 I HN -0.525 7.515 8.210 -0.126 0.094 0.424 84 Y N -0.791 119.476 120.300 -0.055 0.000 3.103 84 Y HA -0.111 4.419 4.550 -0.034 0.000 0.389 84 Y C 0.277 176.155 175.900 -0.037 0.000 1.082 84 Y CA -0.474 57.601 58.100 -0.040 0.000 1.987 84 Y CB -2.894 35.544 38.460 -0.037 0.000 2.096 84 Y HN -0.628 7.578 8.280 0.063 0.112 0.423 85 N N 1.171 119.890 118.700 0.032 0.000 2.272 85 N HA -0.405 4.343 4.740 0.014 0.000 0.185 85 N C 1.623 177.147 175.510 0.023 0.000 1.014 85 N CA 3.382 56.440 53.050 0.013 0.000 0.870 85 N CB 0.035 38.510 38.487 -0.020 0.000 0.975 85 N HN -0.186 8.066 8.380 -0.033 0.108 0.433 86 E N 1.140 121.360 120.200 0.034 0.000 2.077 86 E HA -0.271 4.088 4.350 0.015 0.000 0.193 86 E C 0.935 177.552 176.600 0.028 0.000 0.989 86 E CA 2.705 59.122 56.400 0.028 0.000 0.800 86 E CB -0.222 29.498 29.700 0.033 0.000 0.746 86 E HN 0.079 8.438 8.360 0.041 0.026 0.452 87 A N -2.649 120.197 122.820 0.043 0.000 2.067 87 A HA -0.084 4.245 4.320 0.014 0.000 0.219 87 A C 1.210 178.803 177.584 0.014 0.000 1.158 87 A CA 2.078 54.130 52.037 0.025 0.000 0.661 87 A CB -0.145 18.870 19.000 0.025 0.000 0.801 87 A HN -0.421 7.773 8.150 0.073 0.000 0.452 88 L N -3.473 117.761 121.223 0.018 0.000 2.741 88 L HA 0.044 4.385 4.340 0.002 0.000 0.237 88 L C 0.253 177.124 176.870 0.002 0.000 1.178 88 L CA 0.115 54.959 54.840 0.006 0.000 0.973 88 L CB -0.110 41.953 42.059 0.006 0.000 1.255 88 L HN -0.644 7.433 8.230 0.028 0.170 0.498 89 K N -0.735 119.667 120.400 0.003 0.000 2.493 89 K HA 0.130 4.449 4.320 -0.002 0.000 0.201 89 K C 0.733 177.334 176.600 0.000 0.000 1.355 89 K CA -0.249 56.038 56.287 0.000 0.000 0.953 89 K CB 2.520 35.020 32.500 0.000 0.000 1.316 89 K HN -0.404 7.664 8.250 0.008 0.187 0.522 90 G N 0.000 108.801 108.800 0.002 0.000 5.446 90 G HA2 0.000 nan 3.960 nan 0.000 0.244 90 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 90 G CA 0.000 45.101 45.100 0.001 0.000 0.502 90 G HN 0.000 8.293 8.290 0.005 0.000 0.925