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 1rgg_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ITGEATQEDY YTGDHYATFS LIDQTc 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 4.648 4.640 0.013 0.000 0.175 1 D C 0.000 176.337 176.300 0.062 0.000 2.045 1 D CA 0.000 54.019 54.000 0.031 0.000 0.868 1 D CB 0.000 40.825 40.800 0.041 0.000 0.688 2 V N 0.336 120.292 119.914 0.071 0.000 2.481 2 V HA 0.053 4.272 4.120 0.164 0.000 0.286 2 V C 0.602 176.777 176.094 0.136 0.000 1.042 2 V CA -0.837 61.544 62.300 0.134 0.000 0.928 2 V CB 1.466 33.395 31.823 0.176 0.000 0.986 2 V HN 0.217 8.444 8.190 0.063 0.000 0.462 3 S N 8.590 124.382 115.700 0.153 0.000 3.729 3 S HA 0.134 4.661 4.470 0.095 0.000 0.235 3 S C -0.632 174.042 174.600 0.124 0.000 1.367 3 S CA -0.636 57.634 58.200 0.117 0.000 0.907 3 S CB -1.394 61.870 63.200 0.106 0.000 1.471 3 S HN 0.459 8.881 8.310 0.187 0.000 0.476 4 G N 3.387 112.255 108.800 0.114 0.000 2.697 4 G HA2 -0.462 3.551 3.960 0.087 0.000 0.240 4 G HA3 -0.462 3.546 3.960 0.079 0.000 0.240 4 G C -2.338 172.626 174.900 0.107 0.000 1.346 4 G CA -0.347 44.810 45.100 0.095 0.000 0.887 4 G HN -0.733 7.563 8.290 0.114 0.063 0.569 5 T N 0.467 115.067 114.554 0.076 0.000 2.855 5 T HA 0.590 5.171 4.350 0.076 -0.185 0.281 5 T C -0.511 174.216 174.700 0.045 0.000 1.007 5 T CA -1.042 61.095 62.100 0.062 0.000 1.009 5 T CB 1.391 70.283 68.868 0.041 0.000 0.983 5 T HN -0.132 8.147 8.240 0.064 0.000 0.455 6 V N 7.143 127.078 119.914 0.035 0.000 2.709 6 V HA 0.493 4.618 4.120 0.009 0.000 0.308 6 V C -1.304 174.783 176.094 -0.013 0.000 1.062 6 V CA -1.834 60.471 62.300 0.009 0.000 0.901 6 V CB 4.195 36.023 31.823 0.007 0.000 1.003 6 V HN 0.680 8.894 8.190 0.039 0.000 0.425 7 c N 6.513 125.101 118.600 -0.021 0.000 2.662 7 c HA 0.155 4.854 4.570 -0.025 -0.144 0.420 7 c C 1.512 175.572 174.090 -0.051 0.000 1.314 7 c CA 0.668 56.979 56.329 -0.030 0.000 1.963 7 c CB -1.121 41.374 42.510 -0.025 0.000 2.686 7 c HN 0.588 8.808 8.230 -0.017 0.000 0.609 8 L N 5.974 127.168 121.223 -0.049 0.000 2.079 8 L HA -0.226 4.065 4.340 -0.083 0.000 0.210 8 L C 1.404 178.232 176.870 -0.069 0.000 1.081 8 L CA 3.179 57.981 54.840 -0.064 0.000 0.752 8 L CB 0.068 42.100 42.059 -0.045 0.000 0.896 8 L HN 0.398 8.605 8.230 -0.038 0.000 0.433 9 S N -1.512 114.158 115.700 -0.051 0.000 2.469 9 S HA -0.226 4.217 4.470 -0.045 0.000 0.238 9 S C 1.158 175.726 174.600 -0.053 0.000 0.998 9 S CA 2.346 60.519 58.200 -0.045 0.000 0.957 9 S CB -0.060 63.121 63.200 -0.032 0.000 0.764 9 S HN -0.476 7.793 8.310 -0.043 0.015 0.514 10 A N 0.316 123.098 122.820 -0.064 0.000 2.275 10 A HA 0.100 4.388 4.320 -0.053 0.000 0.212 10 A C -0.309 177.212 177.584 -0.105 0.000 1.201 10 A CA 0.203 52.200 52.037 -0.066 0.000 0.843 10 A CB 0.567 19.537 19.000 -0.049 0.000 0.873 10 A HN -0.387 7.557 8.150 -0.064 0.167 0.492 11 L N -0.529 120.601 121.223 -0.154 0.000 2.387 11 L HA 0.340 4.506 4.340 -0.291 0.000 0.266 11 L C -2.218 174.545 176.870 -0.178 0.000 1.059 11 L CA -2.839 51.845 54.840 -0.262 0.000 0.801 11 L CB -0.163 41.653 42.059 -0.405 0.000 1.223 11 L HN -0.713 7.272 8.230 -0.136 0.163 0.456 12 P HA 0.153 4.543 4.420 -0.051 0.000 0.266 12 P C -1.297 175.970 177.300 -0.055 0.000 1.193 12 P CA -0.918 62.139 63.100 -0.071 0.000 0.770 12 P CB -0.482 31.206 31.700 -0.019 0.000 0.836 13 P HA -0.232 4.174 4.420 -0.024 0.000 0.219 13 P C 1.182 178.484 177.300 0.003 0.000 1.146 13 P CA 2.085 65.176 63.100 -0.014 0.000 0.808 13 P CB 0.227 31.923 31.700 -0.006 0.000 0.779 14 E N -2.644 117.570 120.200 0.023 0.000 2.204 14 E HA -0.294 4.260 4.350 0.049 -0.175 0.195 14 E C 1.713 178.352 176.600 0.064 0.000 0.990 14 E CA 3.055 59.486 56.400 0.052 0.000 0.821 14 E CB -1.523 28.221 29.700 0.074 0.000 0.750 14 E HN 0.225 8.566 8.360 0.022 0.031 0.477 15 A N -1.212 121.634 122.820 0.043 0.000 1.933 15 A HA -0.186 4.202 4.320 0.115 0.000 0.218 15 A C 1.870 179.472 177.584 0.029 0.000 1.175 15 A CA 3.314 55.382 52.037 0.053 0.000 0.628 15 A CB -0.934 18.040 19.000 -0.042 0.000 0.814 15 A HN -0.230 7.901 8.150 0.015 0.028 0.444 16 T N 0.573 115.128 114.554 0.001 0.000 2.746 16 T HA -0.351 3.995 4.350 -0.007 0.000 0.267 16 T C 1.658 176.365 174.700 0.011 0.000 1.039 16 T CA 4.619 66.718 62.100 -0.002 0.000 1.142 16 T CB -0.686 68.174 68.868 -0.013 0.000 0.866 16 T HN -0.633 7.601 8.240 -0.010 0.000 0.444 17 D N 1.232 121.647 120.400 0.025 0.000 2.104 17 D HA -0.234 4.417 4.640 0.019 0.000 0.194 17 D C 2.370 178.701 176.300 0.052 0.000 0.994 17 D CA 3.607 57.627 54.000 0.034 0.000 0.830 17 D CB -0.635 40.193 40.800 0.046 0.000 0.959 17 D HN -0.641 7.745 8.370 0.026 0.000 0.452 18 T N 2.659 117.261 114.554 0.081 0.000 2.746 18 T HA -0.302 4.142 4.350 0.155 0.000 0.267 18 T C 1.777 176.508 174.700 0.053 0.000 1.039 18 T CA 4.795 66.962 62.100 0.112 0.000 1.142 18 T CB -0.131 68.823 68.868 0.144 0.000 0.866 18 T HN -0.416 7.873 8.240 0.081 0.000 0.444 19 L N 0.391 121.626 121.223 0.020 0.000 2.083 19 L HA -0.458 3.854 4.340 -0.047 0.000 0.209 19 L C 1.913 178.766 176.870 -0.027 0.000 1.083 19 L CA 3.590 58.418 54.840 -0.019 0.000 0.752 19 L CB -0.635 41.415 42.059 -0.015 0.000 0.899 19 L HN -0.231 8.019 8.230 0.032 0.000 0.433 20 N N -0.368 118.323 118.700 -0.015 0.000 2.166 20 N HA -0.261 4.459 4.740 -0.034 0.000 0.186 20 N C 2.613 178.095 175.510 -0.047 0.000 1.019 20 N CA 2.975 56.008 53.050 -0.029 0.000 0.856 20 N CB -0.337 38.136 38.487 -0.024 0.000 0.993 20 N HN -0.453 7.924 8.380 -0.004 0.000 0.426 21 L N 0.085 121.288 121.223 -0.033 0.000 2.093 21 L HA -0.238 3.997 4.340 -0.175 0.000 0.208 21 L C 2.372 179.199 176.870 -0.072 0.000 1.085 21 L CA 2.962 57.740 54.840 -0.103 0.000 0.755 21 L CB -0.163 41.858 42.059 -0.062 0.000 0.904 21 L HN -0.460 7.770 8.230 -0.000 0.000 0.435 22 I N -0.814 119.770 120.570 0.023 0.000 2.226 22 I HA -0.544 3.690 4.170 0.107 0.000 0.245 22 I C 2.291 178.383 176.117 -0.042 0.000 1.100 22 I CA 4.041 65.317 61.300 -0.040 0.000 1.374 22 I CB -0.463 37.364 38.000 -0.289 0.000 1.057 22 I HN -0.140 8.076 8.210 0.010 0.000 0.413 23 A N -0.450 122.336 122.820 -0.056 0.000 1.972 23 A HA -0.225 4.067 4.320 -0.047 0.000 0.219 23 A C 1.004 178.557 177.584 -0.051 0.000 1.169 23 A CA 2.589 54.596 52.037 -0.050 0.000 0.635 23 A CB -0.209 18.763 19.000 -0.046 0.000 0.810 23 A HN -0.254 7.862 8.150 -0.058 0.000 0.446 24 S N -3.049 112.607 115.700 -0.074 0.000 2.575 24 S HA -0.016 4.414 4.470 -0.066 0.000 0.215 24 S C -0.091 174.449 174.600 -0.099 0.000 0.966 24 S CA -0.354 57.794 58.200 -0.088 0.000 0.911 24 S CB 1.003 64.138 63.200 -0.108 0.000 0.780 24 S HN -0.518 7.714 8.310 -0.085 0.027 0.514 25 D N 1.359 121.715 120.400 -0.073 0.000 2.699 25 D HA -0.378 4.329 4.640 0.110 0.000 0.239 25 D C -0.777 175.382 176.300 -0.235 0.000 1.136 25 D CA 1.516 55.501 54.000 -0.025 0.000 0.668 25 D CB -0.992 39.818 40.800 0.016 0.000 1.060 25 D HN -0.488 7.675 8.370 -0.046 0.179 0.429 26 G N -1.714 106.671 108.800 -0.692 0.000 2.660 26 G HA2 -0.292 2.594 3.960 -1.790 0.000 0.215 26 G HA3 -0.292 3.070 3.960 -0.997 0.000 0.215 26 G C -2.860 171.756 174.900 -0.474 0.000 1.345 26 G CA -0.566 43.880 45.100 -1.092 0.000 0.877 26 G HN -0.014 7.907 8.290 -0.615 0.000 0.549 27 P HA 0.168 4.411 4.420 -0.294 0.000 0.274 27 P C -1.373 175.677 177.300 -0.416 0.000 1.231 27 P CA -0.358 62.550 63.100 -0.319 0.000 0.790 27 P CB 0.496 32.121 31.700 -0.125 0.000 0.951 28 F N -0.462 119.527 119.950 0.064 0.000 2.458 28 F HA 0.277 4.860 4.527 0.094 0.000 0.330 28 F C -0.202 175.635 175.800 0.062 0.000 1.082 28 F CA -3.242 54.815 58.000 0.095 0.000 0.995 28 F CB 0.489 39.588 39.000 0.165 0.000 1.170 28 F HN -0.169 8.156 8.300 0.041 0.000 0.478 29 P HA -0.112 4.297 4.420 -0.018 0.000 0.222 29 P C -1.494 175.745 177.300 -0.101 0.000 1.153 29 P CA 0.936 64.050 63.100 0.023 0.000 0.798 29 P CB 0.551 32.241 31.700 -0.017 0.000 0.796 30 Y N -0.863 119.526 120.300 0.148 0.000 2.409 30 Y HA 0.113 4.711 4.550 0.079 0.000 0.339 30 Y C 1.553 177.505 175.900 0.086 0.000 1.033 30 Y CA -1.141 57.016 58.100 0.094 0.000 1.094 30 Y CB 2.118 40.618 38.460 0.067 0.000 1.210 30 Y HN -0.774 7.928 8.280 0.368 -0.202 0.456 31 S N 3.481 119.317 115.700 0.227 0.000 2.419 31 S HA -0.245 4.304 4.470 0.131 0.000 0.233 31 S C 0.645 175.309 174.600 0.106 0.000 1.016 31 S CA 2.709 60.994 58.200 0.143 0.000 0.974 31 S CB -0.244 63.023 63.200 0.111 0.000 0.786 31 S HN 0.573 9.028 8.310 0.241 0.000 0.492 32 Q N -0.012 119.852 119.800 0.107 0.000 2.451 32 Q HA 0.039 4.386 4.340 0.011 0.000 0.206 32 Q C -0.915 175.037 176.000 -0.080 0.000 0.947 32 Q CA 0.589 56.400 55.803 0.014 0.000 0.937 32 Q CB -0.063 28.674 28.738 -0.002 0.000 1.025 32 Q HN -0.119 8.220 8.270 0.172 0.034 0.511 33 D N -0.383 119.975 120.400 -0.071 0.000 2.417 33 D HA -0.301 4.231 4.640 -0.379 -0.119 0.250 33 D C 1.028 177.014 176.300 -0.524 0.000 1.166 33 D CA 1.534 55.345 54.000 -0.315 0.000 0.881 33 D CB -0.554 40.116 40.800 -0.216 0.000 1.164 33 D HN -0.824 7.509 8.370 0.046 0.064 0.467 34 G N 4.885 113.131 108.800 -0.923 0.000 2.176 34 G HA2 -0.317 2.981 3.960 -1.102 0.000 0.232 34 G HA3 -0.317 3.380 3.960 -0.438 0.000 0.232 34 G C -0.154 174.594 174.900 -0.253 0.000 0.986 34 G CA -0.148 44.528 45.100 -0.706 0.000 0.643 34 G HN 0.561 8.129 8.290 -1.203 0.000 0.522 35 V N -2.251 117.545 119.914 -0.197 0.000 3.051 35 V HA 0.109 4.231 4.120 0.004 0.000 0.306 35 V C -0.139 175.933 176.094 -0.036 0.000 1.083 35 V CA -1.145 61.124 62.300 -0.051 0.000 1.104 35 V CB 0.643 32.437 31.823 -0.048 0.000 1.027 35 V HN -0.827 7.150 8.190 -0.263 0.056 0.483 36 V N 2.251 122.112 119.914 -0.087 0.000 2.655 36 V HA -0.172 3.778 4.120 -0.534 -0.150 0.300 36 V C 0.093 176.112 176.094 -0.126 0.000 1.044 36 V CA 1.890 64.010 62.300 -0.300 0.000 1.095 36 V CB -0.065 31.480 31.823 -0.465 0.000 0.952 36 V HN 0.039 8.197 8.190 -0.054 0.000 0.485 37 F N 8.399 128.199 119.950 -0.250 0.000 2.391 37 F HA 0.171 4.569 4.527 -0.215 0.000 0.359 37 F C -0.361 175.358 175.800 -0.135 0.000 1.122 37 F CA -0.988 56.895 58.000 -0.195 0.000 1.120 37 F CB 2.044 40.937 39.000 -0.179 0.000 1.142 37 F HN -0.129 8.035 8.300 -0.037 0.113 0.483 38 Q N 6.141 125.527 119.800 -0.689 0.000 2.311 38 Q HA -0.232 4.007 4.340 -0.169 0.000 0.203 38 Q C -0.404 175.277 176.000 -0.532 0.000 0.954 38 Q CA 1.382 56.933 55.803 -0.419 0.000 0.885 38 Q CB 0.443 29.012 28.738 -0.281 0.000 0.963 38 Q HN 0.309 8.113 8.270 -0.777 0.000 0.471 39 N N -2.499 115.504 118.700 -1.161 0.000 2.740 39 N HA -0.292 3.966 4.740 -0.804 0.000 0.248 39 N C 0.565 175.859 175.510 -0.360 0.000 1.062 39 N CA 0.392 53.032 53.050 -0.683 0.000 0.704 39 N CB -0.766 37.540 38.487 -0.302 0.000 0.968 39 N HN 0.064 7.104 8.380 -2.166 0.040 0.547 40 R N -0.845 119.429 120.500 -0.377 0.000 2.096 40 R HA -0.251 3.989 4.340 -0.166 0.000 0.235 40 R C 0.447 176.675 176.300 -0.121 0.000 1.127 40 R CA 2.546 58.527 56.100 -0.199 0.000 0.968 40 R CB -0.120 30.071 30.300 -0.182 0.000 0.861 40 R HN 0.096 8.046 8.270 -0.533 0.000 0.440 41 E N -3.302 116.839 120.200 -0.098 0.000 2.489 41 E HA 0.012 4.343 4.350 -0.032 0.000 0.193 41 E C -1.120 175.464 176.600 -0.027 0.000 1.057 41 E CA -0.538 55.843 56.400 -0.033 0.000 0.866 41 E CB -0.834 28.878 29.700 0.021 0.000 0.916 41 E HN -0.082 8.176 8.360 -0.127 0.026 0.500 42 S N -2.023 113.641 115.700 -0.059 0.000 3.641 42 S HA -0.261 4.165 4.470 -0.074 0.000 0.346 42 S C -0.124 174.451 174.600 -0.042 0.000 1.074 42 S CA 1.032 59.199 58.200 -0.055 0.000 1.026 42 S CB -1.865 61.312 63.200 -0.038 0.000 0.908 42 S HN -0.409 7.671 8.310 -0.091 0.176 0.479 43 V N -2.317 117.578 119.914 -0.032 0.000 2.488 43 V HA -0.230 3.901 4.120 0.018 0.000 0.246 43 V C 0.206 176.214 176.094 -0.143 0.000 1.046 43 V CA 1.858 64.155 62.300 -0.005 0.000 1.053 43 V CB 0.471 32.392 31.823 0.164 0.000 0.679 43 V HN -0.241 7.991 8.190 -0.025 -0.057 0.458 44 L N -2.663 118.368 121.223 -0.321 0.000 2.439 44 L HA 0.264 4.324 4.340 -0.467 0.000 0.259 44 L C -2.203 174.550 176.870 -0.195 0.000 1.129 44 L CA -2.440 52.124 54.840 -0.460 0.000 0.803 44 L CB -0.704 40.800 42.059 -0.926 0.000 1.161 44 L HN -0.887 7.411 8.230 -0.309 -0.253 0.462 45 P HA -0.038 4.367 4.420 -0.025 0.000 0.266 45 P C -0.824 176.488 177.300 0.020 0.000 1.195 45 P CA 0.195 63.291 63.100 -0.007 0.000 0.768 45 P CB 0.342 32.059 31.700 0.028 0.000 0.838 46 T N 4.889 119.428 114.554 -0.026 0.000 2.902 46 T HA -0.122 4.224 4.350 -0.007 0.000 0.301 46 T C -0.849 173.780 174.700 -0.119 0.000 1.012 46 T CA 2.169 64.247 62.100 -0.037 0.000 1.151 46 T CB -0.340 68.502 68.868 -0.043 0.000 0.946 46 T HN 0.186 8.407 8.240 -0.031 0.000 0.542 47 Q N 3.543 123.263 119.800 -0.134 0.000 2.626 47 Q HA 0.252 4.406 4.340 -0.311 0.000 0.300 47 Q C -1.054 174.866 176.000 -0.132 0.000 0.988 47 Q CA -1.584 54.029 55.803 -0.316 0.000 0.761 47 Q CB 2.720 30.893 28.738 -0.942 0.000 1.494 47 Q HN -0.034 8.214 8.270 -0.036 0.000 0.439 48 S N 0.716 116.360 115.700 -0.094 0.000 2.576 48 S HA -0.112 4.378 4.470 0.033 0.000 0.272 48 S C -0.248 174.395 174.600 0.071 0.000 1.352 48 S CA 0.402 58.615 58.200 0.022 0.000 1.021 48 S CB 0.530 63.760 63.200 0.050 0.000 0.887 48 S HN 0.059 8.287 8.310 -0.138 0.000 0.542 49 Y N 3.176 123.468 120.300 -0.013 0.000 2.632 49 Y HA -0.227 4.310 4.550 -0.022 0.000 0.329 49 Y C 0.968 176.863 175.900 -0.009 0.000 1.174 49 Y CA 2.181 60.270 58.100 -0.019 0.000 1.469 49 Y CB 0.227 38.669 38.460 -0.031 0.000 1.242 49 Y HN 0.075 8.486 8.280 0.220 0.000 0.540 50 G N 6.533 114.952 108.800 -0.636 0.000 2.194 50 G HA2 -0.478 3.029 3.960 -0.755 0.000 0.236 50 G HA3 -0.478 3.249 3.960 -0.388 0.000 0.236 50 G C -0.733 174.005 174.900 -0.271 0.000 0.987 50 G CA -0.049 44.732 45.100 -0.531 0.000 0.635 50 G HN 0.245 8.125 8.290 -0.683 0.000 0.520 51 Y N 0.879 120.995 120.300 -0.306 0.000 2.242 51 Y HA -0.344 4.088 4.550 -0.196 0.000 0.291 51 Y C -1.165 174.539 175.900 -0.327 0.000 1.137 51 Y CA 3.758 61.664 58.100 -0.323 0.000 1.181 51 Y CB 1.221 39.387 38.460 -0.489 0.000 0.989 51 Y HN -0.781 7.401 8.280 -0.052 0.066 0.527 52 Y N -5.916 114.404 120.300 0.033 0.000 2.387 52 Y HA 0.864 5.759 4.550 0.143 -0.258 0.336 52 Y C -0.154 175.599 175.900 -0.246 0.000 1.067 52 Y CA -1.851 56.283 58.100 0.056 0.000 1.114 52 Y CB 1.764 40.361 38.460 0.229 0.000 1.208 52 Y HN -0.490 7.757 8.280 -0.019 0.022 0.458 53 H N 1.259 120.467 119.070 0.230 0.000 2.821 53 H HA 0.619 5.327 4.556 0.018 -0.141 0.373 53 H C -1.190 174.128 175.328 -0.016 0.000 1.165 53 H CA -1.439 54.639 56.048 0.050 0.000 1.154 53 H CB 4.618 34.373 29.762 -0.011 0.000 1.765 53 H HN 0.262 8.793 8.280 0.418 0.000 0.549 54 E N -0.865 119.244 120.200 -0.151 0.000 2.212 54 E HA 0.807 5.298 4.350 -0.026 -0.157 0.268 54 E C -1.678 174.567 176.600 -0.591 0.000 0.902 54 E CA -1.904 54.383 56.400 -0.189 0.000 0.779 54 E CB 2.969 32.636 29.700 -0.055 0.000 1.172 54 E HN 0.273 8.517 8.360 -0.193 0.000 0.409 55 Y N 0.091 120.372 120.300 -0.031 0.000 2.492 55 Y HA 0.258 4.847 4.550 -0.132 -0.118 0.346 55 Y C -0.269 175.612 175.900 -0.032 0.000 0.997 55 Y CA -1.592 56.462 58.100 -0.076 0.000 1.025 55 Y CB 3.994 42.406 38.460 -0.079 0.000 1.263 55 Y HN 0.559 8.901 8.280 0.104 0.000 0.454 56 T N 5.258 119.878 114.554 0.110 0.000 2.884 56 T HA 0.019 4.344 4.350 -0.041 0.000 0.298 56 T C -0.655 174.120 174.700 0.126 0.000 0.998 56 T CA 1.337 63.462 62.100 0.042 0.000 1.124 56 T CB 0.376 69.240 68.868 -0.008 0.000 0.931 56 T HN 0.409 9.029 8.240 0.120 -0.308 0.531 57 V N 7.929 127.889 119.914 0.077 0.000 2.328 57 V HA 0.274 4.485 4.120 0.151 0.000 0.278 57 V C -0.518 175.633 176.094 0.096 0.000 1.021 57 V CA -1.526 60.848 62.300 0.123 0.000 0.838 57 V CB 0.384 32.315 31.823 0.180 0.000 0.999 57 V HN -0.274 7.924 8.190 0.014 0.000 0.447 58 I N 7.719 128.368 120.570 0.131 0.000 2.710 58 I HA -0.177 4.076 4.170 0.138 0.000 0.286 58 I C -0.540 175.632 176.117 0.091 0.000 1.181 58 I CA 1.103 62.482 61.300 0.132 0.000 1.430 58 I CB 0.512 38.608 38.000 0.160 0.000 1.367 58 I HN 0.281 8.579 8.210 0.147 0.000 0.577 59 T N 8.951 123.548 114.554 0.072 0.000 2.733 59 T HA 0.388 4.771 4.350 0.055 0.000 0.294 59 T C -1.800 172.934 174.700 0.057 0.000 0.956 59 T CA -1.542 60.590 62.100 0.054 0.000 0.987 59 T CB 0.479 69.366 68.868 0.031 0.000 0.920 59 T HN 0.150 8.434 8.240 0.073 0.000 0.470 60 P HA -0.163 4.286 4.420 0.049 0.000 0.265 60 P C 0.490 177.813 177.300 0.038 0.000 1.193 60 P CA 0.727 63.853 63.100 0.044 0.000 0.765 60 P CB 0.222 31.942 31.700 0.034 0.000 0.823 61 G N 2.449 111.272 108.800 0.040 0.000 2.253 61 G HA2 -0.351 3.628 3.960 0.032 0.000 0.251 61 G HA3 -0.351 3.626 3.960 0.028 0.000 0.251 61 G C -0.642 174.281 174.900 0.039 0.000 0.998 61 G CA -0.382 44.738 45.100 0.034 0.000 0.621 61 G HN 0.299 8.615 8.290 0.043 0.000 0.524 62 A N 0.907 123.756 122.820 0.048 0.000 2.425 62 A HA 0.055 4.397 4.320 0.037 0.000 0.249 62 A C 0.044 177.668 177.584 0.066 0.000 1.084 62 A CA 0.115 52.182 52.037 0.049 0.000 0.781 62 A CB 0.453 19.481 19.000 0.046 0.000 1.019 62 A HN -0.540 7.564 8.150 0.052 0.076 0.490 63 R N -0.041 120.494 120.500 0.058 0.000 2.200 63 R HA -0.010 4.372 4.340 0.072 0.000 0.208 63 R C -0.099 176.258 176.300 0.096 0.000 1.033 63 R CA 1.141 57.282 56.100 0.068 0.000 1.000 63 R CB 0.084 30.413 30.300 0.048 0.000 0.906 63 R HN 0.559 8.856 8.270 0.045 0.000 0.462 64 T N -3.917 110.684 114.554 0.077 0.000 2.889 64 T HA 0.225 4.636 4.350 0.101 0.000 0.278 64 T C -0.087 174.628 174.700 0.026 0.000 0.995 64 T CA -2.067 60.073 62.100 0.067 0.000 0.966 64 T CB 1.692 70.578 68.868 0.030 0.000 1.237 64 T HN -0.734 7.502 8.240 0.059 0.039 0.591 65 R N -1.518 118.911 120.500 -0.118 0.000 2.285 65 R HA -0.240 3.809 4.340 -0.485 0.000 0.213 65 R C 0.814 177.005 176.300 -0.183 0.000 1.068 65 R CA 1.395 57.287 56.100 -0.346 0.000 1.004 65 R CB 0.145 30.128 30.300 -0.527 0.000 0.873 65 R HN 0.315 8.531 8.270 -0.091 0.000 0.467 66 G N -2.174 106.579 108.800 -0.079 0.000 2.601 66 G HA2 -0.423 3.523 3.960 -0.024 0.000 0.252 66 G HA3 -0.423 3.507 3.960 -0.051 0.000 0.252 66 G C -0.491 174.367 174.900 -0.070 0.000 1.294 66 G CA 0.331 45.401 45.100 -0.052 0.000 0.912 66 G HN -0.503 7.710 8.290 -0.052 0.045 0.574 67 T N -1.611 112.890 114.554 -0.088 0.000 3.040 67 T HA 0.173 4.450 4.350 -0.122 0.000 0.266 67 T C -0.216 174.312 174.700 -0.287 0.000 1.005 67 T CA -1.407 60.611 62.100 -0.138 0.000 0.906 67 T CB 0.997 69.822 68.868 -0.073 0.000 1.082 67 T HN 0.166 8.360 8.240 -0.077 0.000 0.531 68 R N 1.337 121.695 120.500 -0.237 0.000 2.407 68 R HA 0.868 5.163 4.340 -0.430 -0.213 0.303 68 R C -0.842 175.291 176.300 -0.278 0.000 0.981 68 R CA -0.595 55.333 56.100 -0.286 0.000 0.905 68 R CB 1.846 32.096 30.300 -0.083 0.000 1.099 68 R HN -0.256 7.911 8.270 -0.171 0.000 0.459 69 R N 1.036 121.317 120.500 -0.365 0.000 2.739 69 R HA 0.789 5.217 4.340 -0.086 -0.139 0.271 69 R C -2.064 174.195 176.300 -0.068 0.000 1.010 69 R CA -2.048 53.944 56.100 -0.179 0.000 0.897 69 R CB 4.787 34.972 30.300 -0.193 0.000 1.236 69 R HN 0.529 8.468 8.270 -0.553 0.000 0.466 70 I N 1.038 121.673 120.570 0.108 0.000 2.404 70 I HA 0.764 5.278 4.170 0.207 -0.219 0.293 70 I C -1.400 174.856 176.117 0.232 0.000 0.992 70 I CA -1.290 60.132 61.300 0.203 0.000 1.149 70 I CB 3.081 41.212 38.000 0.219 0.000 1.315 70 I HN 0.379 8.668 8.210 0.133 0.000 0.446 71 I N 7.306 128.012 120.570 0.227 0.000 2.339 71 I HA 0.813 5.303 4.170 0.182 -0.211 0.290 71 I C -0.019 176.300 176.117 0.336 0.000 0.994 71 I CA -4.211 57.203 61.300 0.190 0.000 1.191 71 I CB -0.126 37.810 38.000 -0.105 0.000 1.343 71 I HN 0.660 9.027 8.210 0.263 0.000 0.458 72 T N 5.689 120.469 114.554 0.377 0.000 2.909 72 T HA 0.411 5.021 4.350 0.235 -0.119 0.286 72 T C 0.018 174.956 174.700 0.396 0.000 1.002 72 T CA -2.122 60.166 62.100 0.313 0.000 1.074 72 T CB 1.469 70.490 68.868 0.255 0.000 0.984 72 T HN 0.330 8.825 8.240 0.424 0.000 0.495 73 G N 1.646 110.620 108.800 0.289 0.000 2.509 73 G HA2 0.210 4.272 3.960 -0.081 0.000 0.328 73 G HA3 0.210 4.480 3.960 0.266 -0.151 0.328 73 G C -0.934 173.761 174.900 -0.341 0.000 1.194 73 G CA -2.079 43.041 45.100 0.033 0.000 0.967 73 G HN -0.039 8.388 8.290 0.228 0.000 0.488 74 E N -2.119 117.470 120.200 -1.018 0.000 2.358 74 E HA -0.099 4.021 4.350 -0.383 0.000 0.195 74 E C 0.222 176.654 176.600 -0.280 0.000 1.010 74 E CA 1.194 57.220 56.400 -0.623 0.000 0.856 74 E CB 0.158 29.425 29.700 -0.722 0.000 0.795 74 E HN 0.196 7.270 8.360 -2.143 0.000 0.504 75 A N 0.473 123.198 122.820 -0.157 0.000 2.386 75 A HA 0.092 4.403 4.320 -0.015 0.000 0.248 75 A C -0.070 177.497 177.584 -0.028 0.000 1.082 75 A CA -0.201 51.827 52.037 -0.015 0.000 0.789 75 A CB 0.658 19.711 19.000 0.088 0.000 1.025 75 A HN -0.749 7.439 8.150 -0.176 -0.143 0.490 76 T N 3.260 117.804 114.554 -0.016 0.000 2.871 76 T HA -0.226 4.107 4.350 -0.029 0.000 0.296 76 T C 0.049 174.735 174.700 -0.023 0.000 0.998 76 T CA 2.325 64.413 62.100 -0.021 0.000 1.162 76 T CB 0.025 68.886 68.868 -0.012 0.000 0.947 76 T HN 0.101 8.337 8.240 -0.007 0.000 0.536 77 Q N -1.936 117.842 119.800 -0.035 0.000 2.416 77 Q HA -0.418 3.893 4.340 -0.048 0.000 0.235 77 Q C -0.862 175.093 176.000 -0.074 0.000 0.773 77 Q CA 1.316 57.092 55.803 -0.046 0.000 1.286 77 Q CB -2.284 26.432 28.738 -0.036 0.000 1.556 77 Q HN 0.192 8.440 8.270 -0.037 0.000 0.650 78 E N 1.191 121.348 120.200 -0.073 0.000 1.963 78 E HA -0.057 4.170 4.350 -0.206 0.000 0.274 78 E C -2.148 174.344 176.600 -0.181 0.000 1.061 78 E CA -0.438 55.882 56.400 -0.133 0.000 0.847 78 E CB 0.318 30.024 29.700 0.009 0.000 1.083 78 E HN -0.621 7.660 8.360 -0.050 0.049 0.402 79 D N 5.987 126.192 120.400 -0.324 0.000 2.896 79 D HA 0.633 5.393 4.640 -0.065 -0.158 0.241 79 D C -1.596 174.517 176.300 -0.312 0.000 1.188 79 D CA -0.633 53.254 54.000 -0.189 0.000 0.879 79 D CB 4.150 44.919 40.800 -0.052 0.000 1.553 79 D HN -0.323 7.821 8.370 -0.377 0.000 0.515 80 Y N 0.154 120.539 120.300 0.143 0.000 2.393 80 Y HA 0.573 5.405 4.550 0.191 -0.167 0.341 80 Y C -1.123 174.938 175.900 0.268 0.000 0.988 80 Y CA -1.753 56.460 58.100 0.188 0.000 1.078 80 Y CB 3.077 41.601 38.460 0.105 0.000 1.203 80 Y HN 0.773 9.183 8.280 0.217 0.000 0.453 81 Y N 4.385 124.862 120.300 0.295 0.000 2.360 81 Y HA 0.732 5.539 4.550 0.150 -0.167 0.337 81 Y C -1.666 174.310 175.900 0.126 0.000 1.039 81 Y CA -1.814 56.388 58.100 0.171 0.000 1.109 81 Y CB 3.449 41.961 38.460 0.086 0.000 1.201 81 Y HN 0.798 9.377 8.280 0.498 0.000 0.458 82 T N 6.819 120.956 114.554 -0.695 0.000 2.848 82 T HA 0.460 4.531 4.350 -0.611 -0.087 0.285 82 T C -1.062 173.005 174.700 -1.054 0.000 0.995 82 T CA -2.278 59.337 62.100 -0.808 0.000 0.970 82 T CB 2.081 70.386 68.868 -0.939 0.000 0.976 82 T HN 0.065 7.856 8.240 -0.748 0.000 0.441 83 G N 4.462 112.872 108.800 -0.650 0.000 3.159 83 G HA2 0.149 3.834 3.960 -0.458 0.000 0.232 83 G HA3 0.149 4.020 3.960 -0.148 0.000 0.232 83 G C -0.997 173.753 174.900 -0.250 0.000 1.116 83 G CA -0.027 44.849 45.100 -0.374 0.000 0.767 83 G HN 0.763 8.780 8.290 -0.456 0.000 0.547 84 D N -1.423 118.796 120.400 -0.301 0.000 2.819 84 D HA 0.040 4.590 4.640 -0.151 0.000 0.326 84 D C -0.497 175.683 176.300 -0.198 0.000 1.408 84 D CA -1.916 51.962 54.000 -0.202 0.000 0.811 84 D CB -0.379 40.330 40.800 -0.153 0.000 1.148 84 D HN -0.786 7.278 8.370 -0.402 0.065 0.457 85 H N 0.637 119.411 119.070 -0.493 0.000 2.748 85 H HA -0.442 3.526 4.556 -0.980 0.000 0.322 85 H C -1.263 173.751 175.328 -0.523 0.000 1.208 85 H CA 1.893 57.556 56.048 -0.641 0.000 1.151 85 H CB -2.338 27.214 29.762 -0.350 0.000 1.505 85 H HN 0.098 8.143 8.280 -0.392 0.000 0.429 86 Y N -9.142 110.992 120.300 -0.277 0.000 4.943 86 Y HA -0.528 3.546 4.550 -0.793 0.000 0.258 86 Y C -0.522 175.227 175.900 -0.252 0.000 0.930 86 Y CA 0.873 58.781 58.100 -0.320 0.000 1.902 86 Y CB -3.278 35.258 38.460 0.127 0.000 1.386 86 Y HN -0.180 7.688 8.280 -0.688 0.000 0.558 87 A N -0.760 121.964 122.820 -0.160 0.000 1.898 87 A HA -0.006 4.333 4.320 0.032 0.000 0.214 87 A C -0.082 177.435 177.584 -0.112 0.000 1.183 87 A CA 1.850 53.849 52.037 -0.064 0.000 0.622 87 A CB 0.711 19.674 19.000 -0.060 0.000 0.824 87 A HN -0.100 7.988 8.150 -0.220 -0.070 0.444 88 T N -4.151 110.228 114.554 -0.292 0.000 2.906 88 T HA 0.245 4.579 4.350 -0.026 0.000 0.295 88 T C -1.884 172.558 174.700 -0.430 0.000 1.061 88 T CA -1.315 60.672 62.100 -0.188 0.000 1.000 88 T CB 2.576 71.403 68.868 -0.069 0.000 1.103 88 T HN -0.386 8.015 8.240 -0.382 -0.390 0.486 89 F N -0.559 119.401 119.950 0.016 0.000 2.599 89 F HA 0.658 5.415 4.527 0.042 -0.205 0.311 89 F C -1.162 174.714 175.800 0.127 0.000 1.076 89 F CA -1.458 56.572 58.000 0.050 0.000 0.937 89 F CB 4.738 43.729 39.000 -0.015 0.000 1.282 89 F HN 0.357 8.791 8.300 0.223 0.000 0.460 90 S N 0.030 115.968 115.700 0.397 0.000 2.526 90 S HA 0.634 5.389 4.470 0.285 -0.114 0.293 90 S C -1.312 173.497 174.600 0.348 0.000 1.092 90 S CA -0.853 57.539 58.200 0.319 0.000 0.980 90 S CB 3.016 66.355 63.200 0.231 0.000 1.048 90 S HN 0.417 8.980 8.310 0.423 0.000 0.483 91 L N 3.920 125.295 121.223 0.253 0.000 2.416 91 L HA 0.131 4.592 4.340 -0.036 -0.143 0.272 91 L C -0.772 176.120 176.870 0.038 0.000 1.161 91 L CA 0.211 55.093 54.840 0.070 0.000 0.845 91 L CB 0.919 42.993 42.059 0.024 0.000 1.119 91 L HN 0.241 8.616 8.230 0.241 0.000 0.464 92 I N 2.946 123.506 120.570 -0.016 0.000 2.365 92 I HA 0.170 4.501 4.170 0.006 -0.157 0.291 92 I C -0.741 175.357 176.117 -0.032 0.000 1.004 92 I CA -0.140 61.155 61.300 -0.008 0.000 1.311 92 I CB 0.802 38.802 38.000 0.001 0.000 1.401 92 I HN 0.137 8.302 8.210 -0.075 0.000 0.491 93 D N 6.989 127.375 120.400 -0.022 0.000 2.412 93 D HA 0.275 4.900 4.640 -0.026 0.000 0.224 93 D C -0.083 176.201 176.300 -0.025 0.000 1.093 93 D CA -1.819 52.167 54.000 -0.023 0.000 0.850 93 D CB 1.411 42.203 40.800 -0.013 0.000 1.046 93 D HN 0.164 8.523 8.370 -0.018 0.000 0.507 94 Q N 5.574 125.357 119.800 -0.027 0.000 2.488 94 Q HA -0.124 4.200 4.340 -0.028 0.000 0.211 94 Q C 1.114 177.100 176.000 -0.022 0.000 0.967 94 Q CA 1.932 57.719 55.803 -0.026 0.000 0.926 94 Q CB 0.160 28.881 28.738 -0.028 0.000 0.992 94 Q HN 0.612 8.864 8.270 -0.029 0.000 0.506 95 T N -4.010 110.533 114.554 -0.019 0.000 3.100 95 T HA -0.040 4.301 4.350 -0.016 0.000 0.253 95 T C -0.244 174.447 174.700 -0.015 0.000 1.118 95 T CA 0.092 62.182 62.100 -0.016 0.000 1.058 95 T CB 0.569 69.430 68.868 -0.013 0.000 0.953 95 T HN -0.006 8.449 8.240 -0.019 -0.226 0.515 96 c N 0.000 118.590 118.600 -0.017 0.000 2.653 96 c HA 0.000 4.561 4.570 -0.015 0.000 0.325 96 c CA 0.000 56.319 56.329 -0.017 0.000 1.963 96 c CB 0.000 42.502 42.510 -0.013 0.000 2.134 96 c HN 0.000 8.155 8.230 -0.019 0.063 0.568