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 1a8c_1_A DATA FIRST_RESID 1 DATA SEQUENCE DADLAKKNNC IACHQVETKV VGPALKDIAA KYADKDDAAT YLAGKIKGGS DATA SEQUENCE SGVWGQIPMP PNVNVSDADA KALADWILTL K 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 D HA 0.000 4.630 4.640 -0.017 0.000 0.175 1 D C 0.000 176.245 176.300 -0.092 0.000 2.045 1 D CA 0.000 54.028 54.000 0.047 0.000 0.868 1 D CB 0.000 40.966 40.800 0.277 0.000 0.688 2 A N -0.533 122.023 122.820 -0.441 0.000 2.389 2 A HA -0.110 3.414 4.320 -1.327 0.000 0.668 2 A C -1.589 175.737 177.584 -0.430 0.000 0.196 2 A CA 1.641 53.303 52.037 -0.625 0.000 0.132 2 A CB -0.355 18.546 19.000 -0.166 0.000 3.869 2 A HN 0.255 7.966 8.150 -0.732 0.000 0.534 3 D N 1.755 121.859 120.400 -0.495 0.000 1.698 3 D HA -0.089 4.428 4.640 -0.205 0.000 0.570 3 D C 1.424 177.578 176.300 -0.243 0.000 0.983 3 D CA 0.409 54.242 54.000 -0.278 0.000 1.141 3 D CB 0.146 40.813 40.800 -0.222 0.000 1.773 3 D HN 0.070 8.008 8.370 -0.721 0.000 0.504 4 L N 0.919 121.968 121.223 -0.290 0.000 2.005 4 L HA -0.140 4.124 4.340 -0.128 0.000 0.207 4 L C 1.318 178.098 176.870 -0.149 0.000 1.072 4 L CA 2.924 57.656 54.840 -0.180 0.000 0.744 4 L CB -0.350 41.618 42.059 -0.152 0.000 0.895 4 L HN -0.249 7.742 8.230 -0.398 0.000 0.433 5 A N -2.449 120.247 122.820 -0.206 0.000 2.070 5 A HA -0.241 4.069 4.320 -0.017 0.000 0.220 5 A C 2.286 179.832 177.584 -0.064 0.000 1.159 5 A CA 2.881 54.869 52.037 -0.082 0.000 0.656 5 A CB -1.164 17.820 19.000 -0.026 0.000 0.800 5 A HN 0.342 8.272 8.150 -0.366 0.000 0.453 6 K N -3.178 117.151 120.400 -0.118 0.000 2.242 6 K HA -0.087 4.209 4.320 -0.039 0.000 0.200 6 K C 1.779 178.344 176.600 -0.058 0.000 1.050 6 K CA 2.224 58.467 56.287 -0.074 0.000 0.981 6 K CB -0.097 32.345 32.500 -0.097 0.000 0.795 6 K HN 0.031 8.009 8.250 -0.194 0.157 0.477 7 K N -2.698 117.658 120.400 -0.074 0.000 2.211 7 K HA -0.206 4.085 4.320 -0.047 0.000 0.203 7 K C 1.256 177.836 176.600 -0.035 0.000 1.050 7 K CA 2.395 58.650 56.287 -0.054 0.000 0.945 7 K CB 0.064 32.527 32.500 -0.062 0.000 0.732 7 K HN -0.021 7.962 8.250 -0.104 0.205 0.451 8 N N -2.332 116.350 118.700 -0.030 0.000 2.476 8 N HA -0.043 4.689 4.740 -0.012 0.000 0.234 8 N C 0.205 175.714 175.510 -0.001 0.000 1.035 8 N CA 1.652 54.695 53.050 -0.012 0.000 1.194 8 N CB 1.248 39.732 38.487 -0.005 0.000 1.542 8 N HN 0.039 8.373 8.380 -0.040 0.022 0.628 9 N N -5.257 113.451 118.700 0.013 0.000 1.910 9 N HA 0.062 4.811 4.740 0.015 0.000 0.254 9 N C 0.317 175.866 175.510 0.064 0.000 1.331 9 N CA 0.957 54.023 53.050 0.027 0.000 0.775 9 N CB 0.008 38.510 38.487 0.025 0.000 1.288 9 N HN 0.132 8.521 8.380 0.016 0.000 0.522 10 C N 0.483 119.833 119.300 0.084 0.000 2.363 10 C HA -0.315 4.275 4.460 0.215 0.000 0.274 10 C C 2.022 177.139 174.990 0.211 0.000 1.183 10 C CA 3.939 63.053 59.018 0.159 0.000 1.771 10 C CB -1.344 26.469 27.740 0.120 0.000 2.059 10 C HN 0.209 8.474 8.230 0.057 0.000 0.455 11 I N -1.470 119.175 120.570 0.125 0.000 2.546 11 I HA -0.090 4.431 4.170 0.188 -0.239 0.255 11 I C 2.701 178.854 176.117 0.060 0.000 1.163 11 I CA 0.943 62.312 61.300 0.115 0.000 1.457 11 I CB -1.181 36.848 38.000 0.048 0.000 1.092 11 I HN 0.503 8.611 8.210 0.072 0.145 0.434 12 A N 1.390 124.231 122.820 0.034 0.000 2.054 12 A HA -0.292 4.024 4.320 -0.006 0.000 0.223 12 A C 0.097 177.658 177.584 -0.039 0.000 1.169 12 A CA 2.629 54.665 52.037 -0.003 0.000 0.655 12 A CB -0.391 18.607 19.000 -0.004 0.000 0.812 12 A HN 0.241 8.260 8.150 0.042 0.157 0.462 13 C N -6.019 113.237 119.300 -0.075 0.000 3.489 13 C HA 0.201 4.569 4.460 -0.154 0.000 0.264 13 C C -1.983 172.763 174.990 -0.408 0.000 2.026 13 C CA -1.434 57.449 59.018 -0.225 0.000 1.705 13 C CB 0.546 28.110 27.740 -0.294 0.000 3.389 13 C HN -0.704 7.477 8.230 -0.013 0.042 0.459 14 H N 0.585 119.646 119.070 -0.015 0.000 2.974 14 H HA 0.558 5.082 4.556 -0.054 0.000 0.285 14 H C -0.996 174.351 175.328 0.032 0.000 1.227 14 H CA -0.519 55.520 56.048 -0.016 0.000 1.569 14 H CB 0.909 30.668 29.762 -0.004 0.000 1.648 14 H HN -0.258 7.907 8.280 0.055 0.148 0.521 15 Q N 4.167 124.036 119.800 0.115 0.000 2.306 15 Q HA 0.048 4.462 4.340 0.123 0.000 0.175 15 Q C 0.098 176.175 176.000 0.128 0.000 1.107 15 Q CA -0.281 55.587 55.803 0.108 0.000 1.170 15 Q CB 1.538 30.311 28.738 0.058 0.000 1.376 15 Q HN -0.260 8.047 8.270 0.062 0.000 0.618 16 V N -3.039 116.942 119.914 0.112 0.000 2.492 16 V HA -0.116 4.059 4.120 0.091 0.000 0.241 16 V C 1.489 177.608 176.094 0.042 0.000 1.041 16 V CA 3.290 65.646 62.300 0.093 0.000 1.057 16 V CB -0.017 31.877 31.823 0.117 0.000 0.711 16 V HN 0.431 8.680 8.190 0.097 0.000 0.468 17 E N -3.653 116.571 120.200 0.040 0.000 2.421 17 E HA 0.038 4.398 4.350 0.018 0.000 0.209 17 E C -0.552 176.062 176.600 0.024 0.000 0.871 17 E CA 0.508 56.923 56.400 0.025 0.000 1.064 17 E CB 0.989 30.703 29.700 0.022 0.000 1.075 17 E HN 0.074 8.463 8.360 0.048 0.000 0.513 18 T N -1.943 112.627 114.554 0.026 0.000 2.944 18 T HA 0.150 4.510 4.350 0.016 0.000 0.284 18 T C -1.766 172.941 174.700 0.012 0.000 1.010 18 T CA -1.641 60.470 62.100 0.018 0.000 1.025 18 T CB 1.530 70.407 68.868 0.015 0.000 1.079 18 T HN -0.621 7.639 8.240 0.033 0.000 0.516 19 K N 0.891 121.288 120.400 -0.004 0.000 2.433 19 K HA 0.183 4.485 4.320 -0.031 0.000 0.252 19 K C -2.138 174.434 176.600 -0.047 0.000 1.015 19 K CA -1.558 54.709 56.287 -0.034 0.000 0.860 19 K CB 2.667 35.136 32.500 -0.051 0.000 1.359 19 K HN -0.147 8.102 8.250 -0.002 0.000 0.452 20 V N -4.307 115.556 119.914 -0.085 0.000 3.278 20 V HA 0.190 4.282 4.120 -0.046 0.000 0.215 20 V C 0.595 176.635 176.094 -0.090 0.000 1.287 20 V CA 0.261 62.518 62.300 -0.072 0.000 1.302 20 V CB 0.639 32.421 31.823 -0.068 0.000 1.228 20 V HN 0.371 8.483 8.190 -0.130 0.000 0.523 21 V N -1.435 118.393 119.914 -0.143 0.000 2.436 21 V HA 0.081 4.150 4.120 -0.086 0.000 0.240 21 V C 0.687 176.685 176.094 -0.159 0.000 1.040 21 V CA 1.065 63.284 62.300 -0.135 0.000 1.052 21 V CB 0.698 32.430 31.823 -0.152 0.000 0.707 21 V HN -0.484 7.594 8.190 -0.187 0.000 0.469 22 G N -1.615 107.016 108.800 -0.281 0.000 2.890 22 G HA2 0.449 4.308 3.960 -0.167 0.000 0.189 22 G HA3 0.449 4.194 3.960 -0.358 0.000 0.189 22 G C -3.274 171.465 174.900 -0.268 0.000 1.342 22 G CA -1.613 43.319 45.100 -0.280 0.000 1.026 22 G HN -0.818 7.231 8.290 -0.403 0.000 0.579 23 P HA 0.055 4.359 4.420 -0.192 0.000 0.276 23 P C -1.460 175.760 177.300 -0.133 0.000 1.252 23 P CA -0.527 62.339 63.100 -0.390 0.000 0.802 23 P CB 1.449 32.382 31.700 -1.278 0.000 1.035 24 A N -0.702 122.078 122.820 -0.066 0.000 2.267 24 A HA 0.046 4.406 4.320 0.066 0.000 0.271 24 A C 1.097 178.685 177.584 0.007 0.000 1.131 24 A CA -0.718 51.331 52.037 0.021 0.000 0.818 24 A CB 1.500 20.510 19.000 0.017 0.000 1.118 24 A HN -0.123 8.042 8.150 -0.062 -0.052 0.501 25 L N -1.426 119.805 121.223 0.013 0.000 2.127 25 L HA -0.191 4.080 4.340 -0.116 0.000 0.203 25 L C 2.164 178.981 176.870 -0.088 0.000 1.080 25 L CA 3.151 57.950 54.840 -0.069 0.000 0.768 25 L CB -0.008 42.010 42.059 -0.068 0.000 0.924 25 L HN 0.158 8.315 8.230 0.047 0.101 0.444 26 K N -1.310 119.054 120.400 -0.060 0.000 2.286 26 K HA -0.382 3.880 4.320 -0.097 0.000 0.203 26 K C 1.418 178.003 176.600 -0.025 0.000 1.045 26 K CA 3.212 59.465 56.287 -0.058 0.000 0.935 26 K CB -0.584 31.899 32.500 -0.029 0.000 0.737 26 K HN -0.177 8.055 8.250 -0.031 0.000 0.460 27 D N -0.759 119.646 120.400 0.008 0.000 2.527 27 D HA -0.077 4.598 4.640 0.058 0.000 0.249 27 D C 1.591 177.979 176.300 0.146 0.000 1.029 27 D CA 1.818 55.868 54.000 0.083 0.000 0.951 27 D CB -0.220 40.671 40.800 0.152 0.000 1.093 27 D HN -0.535 7.780 8.370 -0.004 0.053 0.464 28 I N 0.284 120.917 120.570 0.105 0.000 2.290 28 I HA -0.594 3.902 4.170 0.544 0.000 0.253 28 I C 2.053 178.258 176.117 0.148 0.000 1.112 28 I CA 3.738 65.144 61.300 0.177 0.000 1.377 28 I CB -0.238 37.700 38.000 -0.103 0.000 1.060 28 I HN -0.423 7.774 8.210 -0.020 0.000 0.428 29 A N -2.039 120.795 122.820 0.022 0.000 1.911 29 A HA -0.039 4.285 4.320 0.007 0.000 0.212 29 A C 0.423 177.998 177.584 -0.016 0.000 1.189 29 A CA 1.981 54.007 52.037 -0.019 0.000 0.639 29 A CB -0.378 18.556 19.000 -0.110 0.000 0.839 29 A HN -0.152 7.958 8.150 -0.017 0.029 0.449 30 A N -4.093 118.713 122.820 -0.023 0.000 2.251 30 A HA 0.034 4.584 4.320 -0.057 -0.264 0.209 30 A C 0.669 178.200 177.584 -0.089 0.000 1.187 30 A CA 0.851 52.859 52.037 -0.049 0.000 0.823 30 A CB 0.144 19.117 19.000 -0.045 0.000 0.846 30 A HN -0.572 7.485 8.150 -0.014 0.085 0.486 31 K N -2.613 117.736 120.400 -0.084 0.000 2.078 31 K HA -0.089 4.005 4.320 -0.376 0.000 0.203 31 K C 0.899 177.097 176.600 -0.670 0.000 1.043 31 K CA 2.437 58.507 56.287 -0.362 0.000 0.960 31 K CB 1.033 33.431 32.500 -0.171 0.000 0.761 31 K HN 0.200 8.215 8.250 0.020 0.246 0.448 32 Y N -5.551 114.751 120.300 0.004 0.000 2.572 32 Y HA 0.050 4.531 4.550 -0.115 0.000 0.274 32 Y C 0.024 175.881 175.900 -0.072 0.000 1.135 32 Y CA 0.386 58.442 58.100 -0.074 0.000 1.230 32 Y CB 2.039 40.447 38.460 -0.087 0.000 1.293 32 Y HN -0.823 7.502 8.280 0.075 0.000 0.501 33 A N -1.042 121.846 122.820 0.112 0.000 2.734 33 A HA 0.034 4.381 4.320 0.045 0.000 0.279 33 A C -1.130 176.454 177.584 -0.001 0.000 1.386 33 A CA 0.136 52.203 52.037 0.049 0.000 0.987 33 A CB -0.978 18.052 19.000 0.050 0.000 1.041 33 A HN -0.450 7.787 8.150 0.145 0.000 0.569 34 D N -3.770 116.617 120.400 -0.022 0.000 2.474 34 D HA 0.148 4.764 4.640 -0.040 0.000 0.213 34 D C 0.475 176.752 176.300 -0.038 0.000 1.120 34 D CA 0.258 54.234 54.000 -0.041 0.000 0.836 34 D CB 0.665 41.428 40.800 -0.062 0.000 1.019 34 D HN 0.028 8.267 8.370 -0.022 0.117 0.507 35 K N -0.855 119.525 120.400 -0.033 0.000 2.878 35 K HA 0.109 4.410 4.320 -0.032 0.000 0.204 35 K C 0.424 177.014 176.600 -0.017 0.000 1.093 35 K CA 0.268 56.537 56.287 -0.030 0.000 1.250 35 K CB 0.449 32.927 32.500 -0.036 0.000 1.692 35 K HN -0.634 7.599 8.250 -0.029 0.000 0.470 36 D N -0.858 119.536 120.400 -0.010 0.000 2.311 36 D HA 0.066 4.707 4.640 0.002 0.000 0.284 36 D C -0.037 176.271 176.300 0.014 0.000 1.182 36 D CA -0.209 53.794 54.000 0.004 0.000 1.111 36 D CB 1.247 42.055 40.800 0.013 0.000 1.176 36 D HN -0.030 8.331 8.370 -0.016 0.000 0.539 37 D N -1.371 119.046 120.400 0.029 0.000 2.881 37 D HA -0.043 4.613 4.640 0.028 0.000 0.240 37 D C 0.327 176.667 176.300 0.065 0.000 1.249 37 D CA -0.284 53.739 54.000 0.039 0.000 0.839 37 D CB -1.230 39.594 40.800 0.040 0.000 1.042 37 D HN 0.152 8.542 8.370 0.034 0.000 0.475 38 A N -0.082 122.773 122.820 0.059 0.000 2.054 38 A HA -0.399 4.010 4.320 0.147 0.000 0.223 38 A C 1.384 179.050 177.584 0.137 0.000 1.169 38 A CA 2.607 54.701 52.037 0.095 0.000 0.655 38 A CB -0.685 18.331 19.000 0.026 0.000 0.812 38 A HN -0.509 7.547 8.150 0.032 0.113 0.462 39 A N -2.394 120.479 122.820 0.087 0.000 1.940 39 A HA -0.377 3.989 4.320 0.076 0.000 0.221 39 A C 2.220 179.859 177.584 0.093 0.000 1.190 39 A CA 2.957 55.040 52.037 0.077 0.000 0.647 39 A CB -0.866 18.163 19.000 0.048 0.000 0.821 39 A HN 0.310 8.446 8.150 0.061 0.051 0.457 40 T N -2.996 111.615 114.554 0.094 0.000 2.985 40 T HA -0.205 4.178 4.350 0.054 0.000 0.266 40 T C 0.584 175.344 174.700 0.100 0.000 1.076 40 T CA 2.452 64.598 62.100 0.077 0.000 1.135 40 T CB 0.240 69.143 68.868 0.059 0.000 0.890 40 T HN 0.045 8.240 8.240 0.091 0.099 0.480 41 Y N 3.204 123.512 120.300 0.013 0.000 2.109 41 Y HA -0.197 4.354 4.550 0.002 0.000 0.281 41 Y C 1.098 176.999 175.900 0.002 0.000 1.113 41 Y CA 2.991 61.095 58.100 0.006 0.000 1.098 41 Y CB 0.388 38.854 38.460 0.011 0.000 0.996 41 Y HN -0.469 7.794 8.280 0.251 0.167 0.485 42 L N -1.883 119.657 121.223 0.528 0.000 2.447 42 L HA -0.416 4.184 4.340 0.434 0.000 0.225 42 L C 1.577 178.537 176.870 0.150 0.000 1.148 42 L CA 2.383 57.426 54.840 0.339 0.000 0.808 42 L CB -0.857 41.337 42.059 0.225 0.000 0.928 42 L HN 0.321 8.737 8.230 0.471 0.097 0.448 43 A N -1.230 121.653 122.820 0.106 0.000 2.131 43 A HA -0.313 4.038 4.320 0.052 0.000 0.220 43 A C 1.625 179.218 177.584 0.016 0.000 1.158 43 A CA 2.148 54.214 52.037 0.049 0.000 0.665 43 A CB -0.973 18.048 19.000 0.035 0.000 0.795 43 A HN -0.355 7.696 8.150 0.132 0.178 0.460 44 G N -4.046 104.745 108.800 -0.015 0.000 2.603 44 G HA2 -0.118 3.816 3.960 -0.043 0.000 0.214 44 G HA3 -0.118 3.769 3.960 -0.121 0.000 0.214 44 G C 0.543 175.435 174.900 -0.012 0.000 1.140 44 G CA 0.958 46.026 45.100 -0.054 0.000 0.800 44 G HN 0.375 8.476 8.290 -0.009 0.183 0.533 45 K N 0.632 121.051 120.400 0.032 0.000 2.202 45 K HA -0.057 4.286 4.320 0.039 0.000 0.201 45 K C 2.135 178.772 176.600 0.063 0.000 1.051 45 K CA 1.671 57.992 56.287 0.056 0.000 0.977 45 K CB 0.370 32.925 32.500 0.091 0.000 0.792 45 K HN -0.256 7.855 8.250 0.057 0.173 0.469 46 I N -0.951 119.655 120.570 0.060 0.000 2.118 46 I HA -0.581 3.623 4.170 0.056 0.000 0.241 46 I C 1.452 177.594 176.117 0.043 0.000 1.070 46 I CA 4.561 65.891 61.300 0.050 0.000 1.327 46 I CB -0.124 37.898 38.000 0.038 0.000 1.034 46 I HN 0.114 8.362 8.210 0.064 0.000 0.405 47 K N -1.607 118.812 120.400 0.031 0.000 2.211 47 K HA -0.140 4.196 4.320 0.028 0.000 0.201 47 K C 2.648 179.262 176.600 0.023 0.000 1.052 47 K CA 2.197 58.498 56.287 0.024 0.000 0.973 47 K CB -0.062 32.447 32.500 0.014 0.000 0.766 47 K HN -0.565 7.701 8.250 0.027 0.000 0.466 48 G N -2.429 106.383 108.800 0.021 0.000 2.625 48 G HA2 -0.128 3.839 3.960 0.012 0.000 0.214 48 G HA3 -0.128 3.934 3.960 0.013 -0.095 0.214 48 G C -0.162 174.758 174.900 0.033 0.000 1.132 48 G CA 0.019 45.130 45.100 0.019 0.000 0.782 48 G HN -0.598 7.633 8.290 0.021 0.072 0.538 49 G N 0.032 108.859 108.800 0.046 0.000 2.880 49 G HA2 -0.382 3.616 3.960 0.064 0.000 0.617 49 G HA3 -0.382 3.663 3.960 0.047 -0.057 0.617 49 G C -1.818 173.128 174.900 0.076 0.000 1.493 49 G CA -0.383 44.751 45.100 0.058 0.000 0.916 49 G HN -0.528 7.710 8.290 0.045 0.079 0.553 50 S N -0.868 114.889 115.700 0.094 0.000 2.568 50 S HA 0.386 4.925 4.470 0.115 0.000 0.293 50 S C -0.872 173.793 174.600 0.108 0.000 1.089 50 S CA -1.187 57.090 58.200 0.130 0.000 0.945 50 S CB 2.006 65.342 63.200 0.227 0.000 1.077 50 S HN -0.201 8.160 8.310 0.084 0.000 0.485 51 S N 4.214 119.977 115.700 0.104 0.000 3.313 51 S HA 0.169 4.684 4.470 0.074 0.000 0.247 51 S C -0.450 174.204 174.600 0.090 0.000 1.058 51 S CA 0.991 59.239 58.200 0.080 0.000 0.794 51 S CB 1.253 64.485 63.200 0.053 0.000 0.842 51 S HN 0.435 8.810 8.310 0.108 0.000 0.526 52 G N -0.301 108.548 108.800 0.082 0.000 4.238 52 G HA2 0.305 4.319 3.960 0.089 0.000 0.292 52 G HA3 0.305 4.294 3.960 0.048 0.000 0.292 52 G C -0.197 174.739 174.900 0.061 0.000 1.036 52 G CA -0.017 45.126 45.100 0.073 0.000 0.812 52 G HN 0.035 8.368 8.290 0.071 0.000 0.489 53 V N -2.236 117.736 119.914 0.096 0.000 2.788 53 V HA -0.009 4.065 4.120 -0.076 0.000 0.251 53 V C 0.316 176.313 176.094 -0.161 0.000 1.068 53 V CA 1.116 63.403 62.300 -0.021 0.000 1.090 53 V CB 0.472 32.313 31.823 0.031 0.000 0.710 53 V HN -0.368 7.917 8.190 0.159 0.000 0.467 54 W N -2.346 118.997 121.300 0.072 0.000 3.614 54 W HA 0.034 4.752 4.660 0.096 0.000 0.229 54 W C 0.521 177.072 176.519 0.053 0.000 0.916 54 W CA 0.565 57.958 57.345 0.080 0.000 2.162 54 W CB 1.058 30.572 29.460 0.089 0.000 1.061 54 W HN -0.230 8.145 8.180 0.364 0.024 0.704 55 G N -3.386 105.593 108.800 0.299 0.000 2.935 55 G HA2 -0.155 3.880 3.960 0.125 0.000 0.213 55 G HA3 -0.155 3.896 3.960 0.150 0.000 0.213 55 G C -0.096 174.884 174.900 0.133 0.000 0.984 55 G CA -0.578 44.621 45.100 0.166 0.000 0.790 55 G HN -0.097 8.402 8.290 0.347 0.000 0.538 56 Q N 0.183 120.074 119.800 0.152 0.000 2.319 56 Q HA -0.015 4.360 4.340 0.058 0.000 0.173 56 Q C 0.254 176.287 176.000 0.056 0.000 1.112 56 Q CA -0.167 55.681 55.803 0.075 0.000 1.144 56 Q CB 0.773 29.530 28.738 0.032 0.000 1.765 56 Q HN -0.337 8.072 8.270 0.231 0.000 0.594 57 I N 0.956 121.539 120.570 0.021 0.000 2.720 57 I HA 0.026 4.212 4.170 0.027 0.000 0.287 57 I C -1.670 174.463 176.117 0.026 0.000 1.090 57 I CA -1.186 60.125 61.300 0.018 0.000 1.384 57 I CB 0.207 38.206 38.000 -0.003 0.000 1.420 57 I HN -0.044 8.165 8.210 -0.001 0.000 0.575 58 P HA -0.026 4.594 4.420 0.061 -0.163 0.270 58 P C -1.403 175.914 177.300 0.028 0.000 1.242 58 P CA -0.449 62.676 63.100 0.041 0.000 0.768 58 P CB 0.289 32.012 31.700 0.038 0.000 0.820 59 M N 5.869 125.490 119.600 0.036 0.000 2.233 59 M HA 0.295 4.781 4.480 0.010 0.000 0.350 59 M C -1.460 174.861 176.300 0.035 0.000 1.176 59 M CA -2.213 53.104 55.300 0.028 0.000 1.150 59 M CB 0.980 33.609 32.600 0.047 0.000 1.530 59 M HN 0.163 8.485 8.290 0.053 0.000 0.459 60 P HA 0.364 4.798 4.420 0.023 0.000 0.275 60 P C -2.182 175.137 177.300 0.031 0.000 1.266 60 P CA -1.709 61.406 63.100 0.025 0.000 0.793 60 P CB -0.841 30.869 31.700 0.018 0.000 1.074 61 P HA 0.040 4.648 4.420 0.029 -0.171 0.260 61 P C -1.717 175.599 177.300 0.026 0.000 1.651 61 P CA -0.601 62.514 63.100 0.025 0.000 1.139 61 P CB -1.096 30.615 31.700 0.018 0.000 1.756 62 N N 3.511 122.231 118.700 0.033 0.000 2.483 62 N HA 0.124 4.880 4.740 0.027 0.000 0.267 62 N C -0.606 174.924 175.510 0.034 0.000 0.998 62 N CA -2.242 50.828 53.050 0.033 0.000 0.918 62 N CB 0.697 39.209 38.487 0.042 0.000 1.215 62 N HN -0.460 7.944 8.380 0.040 0.000 0.500 63 V N 1.921 121.852 119.914 0.027 0.000 2.232 63 V HA -0.237 3.900 4.120 0.028 0.000 0.239 63 V C 0.079 176.191 176.094 0.030 0.000 1.040 63 V CA 1.680 63.996 62.300 0.027 0.000 0.996 63 V CB 0.453 32.288 31.823 0.021 0.000 0.638 63 V HN 0.331 8.535 8.190 0.023 0.000 0.453 64 N N -5.187 113.531 118.700 0.029 0.000 2.591 64 N HA 0.018 4.782 4.740 0.040 0.000 0.275 64 N C -1.074 174.453 175.510 0.028 0.000 0.863 64 N CA 0.275 53.346 53.050 0.035 0.000 1.019 64 N CB 2.416 40.925 38.487 0.037 0.000 1.674 64 N HN 0.071 8.466 8.380 0.025 0.000 1.001 65 V N -4.599 115.328 119.914 0.021 0.000 5.994 65 V HA 0.103 4.231 4.120 0.013 0.000 0.089 65 V C -1.218 174.882 176.094 0.011 0.000 0.983 65 V CA 0.084 62.392 62.300 0.014 0.000 1.023 65 V CB 2.014 33.843 31.823 0.010 0.000 1.609 65 V HN -0.116 8.087 8.190 0.021 0.000 0.642 66 S N -0.506 115.200 115.700 0.009 0.000 3.756 66 S HA 0.223 4.697 4.470 0.007 0.000 0.183 66 S C -0.322 174.283 174.600 0.008 0.000 1.093 66 S CA 0.045 58.249 58.200 0.007 0.000 1.303 66 S CB 0.913 64.116 63.200 0.004 0.000 1.593 66 S HN -0.320 8.079 8.310 0.010 -0.083 0.841 67 D N 1.807 122.211 120.400 0.007 0.000 2.454 67 D HA 0.135 4.779 4.640 0.008 0.000 0.247 67 D C 1.209 177.515 176.300 0.010 0.000 1.143 67 D CA 2.073 56.077 54.000 0.007 0.000 0.972 67 D CB 0.304 41.108 40.800 0.006 0.000 1.070 67 D HN 0.234 8.607 8.370 0.005 0.000 0.433 68 A N -0.465 122.361 122.820 0.009 0.000 1.901 68 A HA 0.064 4.393 4.320 0.014 0.000 0.210 68 A C 1.239 178.831 177.584 0.014 0.000 1.208 68 A CA 2.193 54.237 52.037 0.012 0.000 0.644 68 A CB -0.255 18.751 19.000 0.010 0.000 0.863 68 A HN -0.055 8.099 8.150 0.007 0.000 0.454 69 D N -0.698 119.708 120.400 0.009 0.000 2.254 69 D HA -0.240 4.404 4.640 0.006 0.000 0.201 69 D C 1.843 178.152 176.300 0.014 0.000 0.998 69 D CA 2.660 56.664 54.000 0.007 0.000 0.885 69 D CB -0.296 40.504 40.800 0.001 0.000 0.915 69 D HN 0.384 8.758 8.370 0.007 0.000 0.460 70 A N -1.539 121.292 122.820 0.017 0.000 1.872 70 A HA -0.279 4.097 4.320 0.026 -0.040 0.214 70 A C 1.641 179.246 177.584 0.036 0.000 1.187 70 A CA 3.042 55.094 52.037 0.025 0.000 0.614 70 A CB -0.452 18.561 19.000 0.022 0.000 0.826 70 A HN 0.052 8.166 8.150 0.015 0.044 0.442 71 K N -0.136 120.283 120.400 0.032 0.000 2.026 71 K HA -0.333 4.012 4.320 0.041 0.000 0.208 71 K C 1.925 178.556 176.600 0.051 0.000 1.048 71 K CA 3.038 59.348 56.287 0.039 0.000 0.929 71 K CB -0.088 32.430 32.500 0.031 0.000 0.713 71 K HN -0.360 7.831 8.250 0.025 0.074 0.439 72 A N -2.412 120.435 122.820 0.044 0.000 2.054 72 A HA -0.282 4.071 4.320 0.055 0.000 0.223 72 A C 1.893 179.530 177.584 0.089 0.000 1.169 72 A CA 2.825 54.894 52.037 0.054 0.000 0.655 72 A CB -0.625 18.395 19.000 0.032 0.000 0.812 72 A HN -0.428 7.742 8.150 0.034 0.000 0.462 73 L N -2.000 119.278 121.223 0.092 0.000 2.034 73 L HA -0.325 4.131 4.340 0.193 0.000 0.203 73 L C 1.779 178.762 176.870 0.188 0.000 1.074 73 L CA 2.258 57.192 54.840 0.157 0.000 0.748 73 L CB -0.099 42.032 42.059 0.120 0.000 0.905 73 L HN -0.519 7.588 8.230 0.067 0.163 0.439 74 A N -1.514 121.375 122.820 0.115 0.000 2.054 74 A HA -0.540 3.824 4.320 0.073 0.000 0.223 74 A C 2.169 179.799 177.584 0.077 0.000 1.169 74 A CA 3.139 55.225 52.037 0.082 0.000 0.655 74 A CB -1.206 17.829 19.000 0.057 0.000 0.812 74 A HN -0.516 7.798 8.150 0.091 -0.109 0.462 75 D N -1.697 118.764 120.400 0.102 0.000 2.091 75 D HA -0.190 4.482 4.640 0.053 0.000 0.199 75 D C 1.671 178.039 176.300 0.113 0.000 0.980 75 D CA 3.595 57.649 54.000 0.090 0.000 0.831 75 D CB 0.181 41.039 40.800 0.096 0.000 0.987 75 D HN -0.644 7.751 8.370 0.111 0.042 0.460 76 W N -0.252 121.049 121.300 0.000 0.000 2.421 76 W HA -0.246 4.414 4.660 0.000 0.000 0.270 76 W C 1.216 177.733 176.519 -0.003 0.000 1.233 76 W CA 2.895 60.240 57.345 -0.001 0.000 1.226 76 W CB -0.150 29.309 29.460 -0.002 0.000 1.121 76 W HN -0.527 7.851 8.180 0.329 0.000 0.579 77 I N -2.751 117.739 120.570 -0.133 0.000 2.439 77 I HA -0.354 3.375 4.170 -0.734 0.000 0.251 77 I C 1.489 177.424 176.117 -0.303 0.000 1.139 77 I CA 3.267 64.356 61.300 -0.353 0.000 1.438 77 I CB -0.101 37.837 38.000 -0.104 0.000 1.085 77 I HN -0.324 7.797 8.210 0.100 0.148 0.427 78 L N -3.785 117.337 121.223 -0.167 0.000 2.554 78 L HA -0.022 4.247 4.340 -0.118 0.000 0.226 78 L C -0.597 176.187 176.870 -0.145 0.000 1.137 78 L CA 1.163 55.930 54.840 -0.121 0.000 0.863 78 L CB 0.248 42.276 42.059 -0.051 0.000 0.985 78 L HN -0.764 7.306 8.230 -0.099 0.100 0.451 79 T N -2.762 111.665 114.554 -0.211 0.000 3.355 79 T HA 0.112 4.391 4.350 -0.120 0.000 0.276 79 T C -0.289 174.238 174.700 -0.288 0.000 1.003 79 T CA -0.613 61.383 62.100 -0.172 0.000 0.943 79 T CB -0.404 68.421 68.868 -0.072 0.000 1.158 79 T HN -0.923 6.961 8.240 -0.278 0.189 0.513 80 L N 0.052 121.031 121.223 -0.405 0.000 2.591 80 L HA -0.002 4.045 4.340 -0.489 0.000 0.228 80 L C 0.361 177.107 176.870 -0.206 0.000 1.133 80 L CA 0.159 54.730 54.840 -0.449 0.000 0.880 80 L CB 0.168 41.859 42.059 -0.613 0.000 1.033 80 L HN -0.525 7.419 8.230 -0.368 0.065 0.450 81 K N 0.000 120.311 120.400 -0.149 0.000 0.000 81 K HA 0.000 4.272 4.320 -0.079 0.000 0.000 81 K CA 0.000 56.236 56.287 -0.085 0.000 0.000 81 K CB 0.000 32.457 32.500 -0.071 0.000 0.000 81 K HN 0.000 8.087 8.250 -0.162 0.066 0.000