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 1rgh_1_B 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 4.655 4.640 0.025 0.000 0.175 1 D C 0.000 176.338 176.300 0.064 0.000 2.045 1 D CA 0.000 54.023 54.000 0.038 0.000 0.868 1 D CB 0.000 40.826 40.800 0.044 0.000 0.688 2 V N 1.122 121.076 119.914 0.067 0.000 2.508 2 V HA -0.043 4.255 4.120 0.150 -0.089 0.281 2 V C 0.558 176.729 176.094 0.127 0.000 1.041 2 V CA 0.011 62.386 62.300 0.125 0.000 1.016 2 V CB 0.149 32.072 31.823 0.166 0.000 0.984 2 V HN 0.158 8.381 8.190 0.055 0.000 0.478 3 S N 6.824 122.606 115.700 0.137 0.000 2.603 3 S HA -0.047 4.475 4.470 0.086 0.000 0.229 3 S C 0.077 174.734 174.600 0.094 0.000 0.972 3 S CA 0.904 59.166 58.200 0.104 0.000 0.935 3 S CB 0.487 63.739 63.200 0.087 0.000 0.769 3 S HN 0.671 9.082 8.310 0.168 0.000 0.536 4 G N 0.204 109.071 108.800 0.111 0.000 2.350 4 G HA2 -0.161 3.848 3.960 0.082 0.000 0.282 4 G HA3 -0.161 3.844 3.960 0.076 0.000 0.282 4 G C -3.118 171.844 174.900 0.105 0.000 1.314 4 G CA -0.336 44.819 45.100 0.091 0.000 0.915 4 G HN -0.649 7.652 8.290 0.136 0.070 0.499 5 T N 1.465 116.065 114.554 0.076 0.000 2.859 5 T HA 0.668 5.246 4.350 0.080 -0.180 0.281 5 T C -1.028 173.700 174.700 0.047 0.000 1.005 5 T CA -0.468 61.670 62.100 0.064 0.000 1.025 5 T CB 2.134 71.027 68.868 0.043 0.000 0.977 5 T HN -0.008 8.270 8.240 0.063 0.000 0.458 6 V N 5.302 125.238 119.914 0.037 0.000 2.656 6 V HA 0.319 4.442 4.120 0.006 0.000 0.307 6 V C -1.780 174.304 176.094 -0.017 0.000 1.051 6 V CA -2.811 59.493 62.300 0.007 0.000 0.893 6 V CB 3.830 35.651 31.823 -0.002 0.000 0.999 6 V HN 0.653 8.868 8.190 0.043 0.000 0.426 7 c N 7.201 125.785 118.600 -0.027 0.000 2.662 7 c HA 0.067 4.765 4.570 -0.027 -0.144 0.420 7 c C 1.671 175.726 174.090 -0.058 0.000 1.314 7 c CA 1.018 57.327 56.329 -0.034 0.000 1.963 7 c CB -0.580 41.913 42.510 -0.029 0.000 2.686 7 c HN 0.644 8.860 8.230 -0.023 0.000 0.609 8 L N 6.170 127.361 121.223 -0.053 0.000 2.079 8 L HA -0.230 4.057 4.340 -0.088 0.000 0.210 8 L C 1.314 178.141 176.870 -0.071 0.000 1.081 8 L CA 2.945 57.745 54.840 -0.067 0.000 0.752 8 L CB 0.215 42.246 42.059 -0.046 0.000 0.896 8 L HN 0.292 8.498 8.230 -0.041 0.000 0.433 9 S N -2.652 113.016 115.700 -0.053 0.000 2.474 9 S HA -0.236 4.207 4.470 -0.046 0.000 0.235 9 S C 1.169 175.735 174.600 -0.056 0.000 0.997 9 S CA 1.965 60.136 58.200 -0.047 0.000 0.949 9 S CB 0.205 63.386 63.200 -0.033 0.000 0.766 9 S HN -0.487 7.778 8.310 -0.045 0.018 0.517 10 A N 0.838 123.617 122.820 -0.069 0.000 2.132 10 A HA 0.088 4.373 4.320 -0.058 0.000 0.213 10 A C 0.343 177.858 177.584 -0.114 0.000 1.154 10 A CA 0.636 52.629 52.037 -0.074 0.000 0.753 10 A CB 0.501 19.463 19.000 -0.063 0.000 0.826 10 A HN -0.540 7.407 8.150 -0.071 0.161 0.469 11 L N -0.081 121.044 121.223 -0.164 0.000 2.439 11 L HA 0.230 4.382 4.340 -0.314 0.000 0.259 11 L C -2.365 174.408 176.870 -0.161 0.000 1.129 11 L CA -2.120 52.559 54.840 -0.270 0.000 0.803 11 L CB -0.542 41.273 42.059 -0.408 0.000 1.161 11 L HN -0.882 7.209 8.230 -0.148 0.050 0.462 12 P HA 0.158 4.555 4.420 -0.039 0.000 0.268 12 P C -1.158 176.119 177.300 -0.037 0.000 1.208 12 P CA -0.876 62.194 63.100 -0.051 0.000 0.777 12 P CB -0.542 31.160 31.700 0.003 0.000 0.875 13 P HA -0.219 4.190 4.420 -0.019 0.000 0.219 13 P C 1.258 178.564 177.300 0.009 0.000 1.146 13 P CA 2.214 65.309 63.100 -0.008 0.000 0.808 13 P CB 0.216 31.915 31.700 -0.003 0.000 0.779 14 E N -2.114 118.103 120.200 0.028 0.000 2.338 14 E HA -0.216 4.349 4.350 0.049 -0.185 0.197 14 E C 1.534 178.175 176.600 0.068 0.000 1.007 14 E CA 2.864 59.296 56.400 0.055 0.000 0.849 14 E CB -1.552 28.192 29.700 0.074 0.000 0.774 14 E HN 0.210 8.552 8.360 0.028 0.035 0.506 15 A N -1.286 121.566 122.820 0.054 0.000 1.969 15 A HA -0.170 4.224 4.320 0.123 0.000 0.218 15 A C 1.891 179.499 177.584 0.039 0.000 1.169 15 A CA 3.163 55.240 52.037 0.066 0.000 0.635 15 A CB -0.753 18.241 19.000 -0.009 0.000 0.810 15 A HN -0.278 7.855 8.150 0.030 0.034 0.445 16 T N 0.768 115.329 114.554 0.011 0.000 2.777 16 T HA -0.351 3.998 4.350 -0.001 0.000 0.266 16 T C 1.567 176.275 174.700 0.014 0.000 1.040 16 T CA 5.504 67.606 62.100 0.004 0.000 1.141 16 T CB -0.499 68.364 68.868 -0.009 0.000 0.868 16 T HN -0.590 7.638 8.240 0.002 0.013 0.444 17 D N 1.398 121.814 120.400 0.026 0.000 2.104 17 D HA -0.256 4.394 4.640 0.017 0.000 0.194 17 D C 2.156 178.486 176.300 0.050 0.000 0.994 17 D CA 3.601 57.620 54.000 0.032 0.000 0.830 17 D CB -0.560 40.266 40.800 0.044 0.000 0.959 17 D HN -0.699 7.688 8.370 0.028 0.000 0.452 18 T N 3.242 117.843 114.554 0.079 0.000 2.746 18 T HA -0.295 4.142 4.350 0.145 0.000 0.267 18 T C 1.743 176.470 174.700 0.046 0.000 1.039 18 T CA 5.087 67.251 62.100 0.107 0.000 1.142 18 T CB -0.097 68.856 68.868 0.142 0.000 0.866 18 T HN -0.411 7.878 8.240 0.082 0.000 0.444 19 L N 0.334 121.571 121.223 0.022 0.000 2.083 19 L HA -0.480 3.835 4.340 -0.042 0.000 0.209 19 L C 1.665 178.518 176.870 -0.029 0.000 1.083 19 L CA 3.448 58.278 54.840 -0.017 0.000 0.752 19 L CB -0.556 41.497 42.059 -0.010 0.000 0.899 19 L HN -0.254 7.997 8.230 0.035 0.000 0.433 20 N N -0.253 118.437 118.700 -0.017 0.000 2.166 20 N HA -0.288 4.430 4.740 -0.036 0.000 0.186 20 N C 2.604 178.083 175.510 -0.052 0.000 1.019 20 N CA 3.057 56.088 53.050 -0.032 0.000 0.856 20 N CB -0.413 38.058 38.487 -0.027 0.000 0.993 20 N HN -0.399 7.970 8.380 -0.005 0.008 0.426 21 L N -0.078 121.121 121.223 -0.039 0.000 2.093 21 L HA -0.229 4.004 4.340 -0.178 0.000 0.208 21 L C 2.395 179.220 176.870 -0.076 0.000 1.085 21 L CA 2.873 57.651 54.840 -0.104 0.000 0.755 21 L CB -0.204 41.822 42.059 -0.056 0.000 0.904 21 L HN -0.568 7.658 8.230 -0.006 0.000 0.435 22 I N -0.829 119.739 120.570 -0.003 0.000 2.226 22 I HA -0.541 3.646 4.170 0.028 0.000 0.245 22 I C 2.440 178.523 176.117 -0.057 0.000 1.100 22 I CA 3.980 65.232 61.300 -0.079 0.000 1.374 22 I CB -0.391 37.431 38.000 -0.297 0.000 1.057 22 I HN -0.111 8.090 8.210 -0.015 0.000 0.413 23 A N -0.287 122.495 122.820 -0.064 0.000 1.940 23 A HA -0.246 4.046 4.320 -0.048 0.000 0.219 23 A C 1.265 178.816 177.584 -0.055 0.000 1.176 23 A CA 3.036 55.041 52.037 -0.053 0.000 0.631 23 A CB -0.382 18.589 19.000 -0.048 0.000 0.814 23 A HN -0.212 7.899 8.150 -0.065 0.000 0.446 24 S N -3.062 112.589 115.700 -0.081 0.000 2.575 24 S HA -0.020 4.407 4.470 -0.071 0.000 0.215 24 S C -0.154 174.379 174.600 -0.112 0.000 0.966 24 S CA -0.555 57.587 58.200 -0.096 0.000 0.911 24 S CB 0.924 64.054 63.200 -0.116 0.000 0.780 24 S HN -0.451 7.696 8.310 -0.094 0.106 0.514 25 D N 1.707 122.055 120.400 -0.085 0.000 2.723 25 D HA -0.359 4.380 4.640 0.165 0.000 0.236 25 D C -0.674 175.435 176.300 -0.318 0.000 1.138 25 D CA 1.066 55.055 54.000 -0.018 0.000 0.676 25 D CB -0.995 39.834 40.800 0.049 0.000 1.069 25 D HN -0.510 7.648 8.370 -0.055 0.179 0.430 26 G N -1.768 106.515 108.800 -0.862 0.000 2.584 26 G HA2 -0.346 2.646 3.960 -1.614 0.000 0.229 26 G HA3 -0.346 2.785 3.960 -1.383 0.000 0.229 26 G C -2.792 171.814 174.900 -0.490 0.000 1.320 26 G CA -0.595 43.772 45.100 -1.222 0.000 0.891 26 G HN -0.166 7.672 8.290 -0.719 0.021 0.573 27 P HA 0.040 4.298 4.420 -0.270 0.000 0.268 27 P C -1.044 176.033 177.300 -0.370 0.000 1.205 27 P CA 0.459 63.381 63.100 -0.296 0.000 0.771 27 P CB 0.366 32.000 31.700 -0.112 0.000 0.858 28 F N 1.257 121.239 119.950 0.053 0.000 2.377 28 F HA 0.210 4.780 4.527 0.072 0.000 0.328 28 F C 0.105 175.924 175.800 0.031 0.000 1.094 28 F CA -2.773 55.273 58.000 0.076 0.000 1.093 28 F CB -0.004 39.086 39.000 0.151 0.000 1.214 28 F HN -0.029 8.320 8.300 0.082 0.000 0.518 29 P HA -0.138 4.235 4.420 -0.077 0.000 0.218 29 P C -1.419 175.771 177.300 -0.183 0.000 1.152 29 P CA 1.215 64.280 63.100 -0.059 0.000 0.826 29 P CB 0.501 32.106 31.700 -0.158 0.000 0.790 30 Y N -1.172 119.221 120.300 0.155 0.000 2.446 30 Y HA 0.121 4.724 4.550 0.088 0.000 0.338 30 Y C 1.695 177.652 175.900 0.094 0.000 1.055 30 Y CA -1.130 57.032 58.100 0.102 0.000 1.101 30 Y CB 1.869 40.376 38.460 0.078 0.000 1.221 30 Y HN -0.698 8.002 8.280 0.315 -0.231 0.460 31 S N 2.560 118.403 115.700 0.239 0.000 2.447 31 S HA -0.224 4.333 4.470 0.145 0.000 0.233 31 S C 0.406 175.071 174.600 0.109 0.000 1.006 31 S CA 2.547 60.837 58.200 0.150 0.000 0.957 31 S CB -0.434 62.836 63.200 0.116 0.000 0.773 31 S HN 0.427 8.893 8.310 0.260 0.000 0.507 32 Q N 0.063 119.929 119.800 0.109 0.000 2.472 32 Q HA 0.077 4.429 4.340 0.019 0.000 0.208 32 Q C -0.452 175.520 176.000 -0.045 0.000 0.958 32 Q CA -0.055 55.766 55.803 0.031 0.000 0.932 32 Q CB -0.200 28.549 28.738 0.018 0.000 1.007 32 Q HN -0.037 8.301 8.270 0.163 0.029 0.508 33 D N -0.307 120.072 120.400 -0.036 0.000 2.425 33 D HA -0.253 4.214 4.640 -0.287 0.000 0.247 33 D C 1.035 177.054 176.300 -0.468 0.000 1.147 33 D CA 1.587 55.436 54.000 -0.252 0.000 0.879 33 D CB -0.354 40.343 40.800 -0.173 0.000 1.179 33 D HN -0.780 7.467 8.370 0.072 0.166 0.456 34 G N 4.773 113.054 108.800 -0.865 0.000 2.175 34 G HA2 -0.334 2.909 3.960 -1.196 0.000 0.244 34 G HA3 -0.334 3.341 3.960 -0.476 0.000 0.244 34 G C -0.206 174.529 174.900 -0.275 0.000 0.982 34 G CA -0.075 44.586 45.100 -0.732 0.000 0.641 34 G HN 0.577 8.209 8.290 -1.097 0.000 0.527 35 V N -3.273 116.522 119.914 -0.197 0.000 3.185 35 V HA 0.067 4.194 4.120 0.011 0.000 0.305 35 V C 0.010 176.086 176.094 -0.029 0.000 1.090 35 V CA -0.964 61.309 62.300 -0.045 0.000 1.107 35 V CB 0.612 32.409 31.823 -0.043 0.000 1.061 35 V HN -0.965 7.021 8.190 -0.256 0.050 0.480 36 V N 1.728 121.593 119.914 -0.083 0.000 2.655 36 V HA -0.173 3.761 4.120 -0.574 -0.158 0.300 36 V C 0.066 176.057 176.094 -0.171 0.000 1.044 36 V CA 1.959 64.062 62.300 -0.329 0.000 1.095 36 V CB -0.190 31.326 31.823 -0.512 0.000 0.952 36 V HN 0.081 8.248 8.190 -0.038 0.000 0.485 37 F N 8.475 128.252 119.950 -0.288 0.000 2.411 37 F HA 0.192 4.579 4.527 -0.234 0.000 0.355 37 F C -0.349 175.341 175.800 -0.182 0.000 1.117 37 F CA -1.081 56.788 58.000 -0.219 0.000 1.139 37 F CB 1.932 40.827 39.000 -0.175 0.000 1.120 37 F HN -0.097 8.041 8.300 -0.084 0.112 0.493 38 Q N 6.696 126.046 119.800 -0.750 0.000 2.389 38 Q HA -0.167 3.997 4.340 -0.293 0.000 0.204 38 Q C -0.369 175.239 176.000 -0.653 0.000 0.944 38 Q CA 1.216 56.713 55.803 -0.510 0.000 0.908 38 Q CB 0.283 28.860 28.738 -0.268 0.000 1.002 38 Q HN 0.400 8.212 8.270 -0.763 0.000 0.493 39 N N -2.792 115.103 118.700 -1.342 0.000 2.740 39 N HA -0.328 3.831 4.740 -0.969 0.000 0.248 39 N C 0.656 175.934 175.510 -0.386 0.000 1.062 39 N CA 0.712 53.269 53.050 -0.822 0.000 0.704 39 N CB -0.900 37.339 38.487 -0.413 0.000 0.968 39 N HN 0.140 7.082 8.380 -2.396 0.000 0.547 40 R N -1.732 118.539 120.500 -0.382 0.000 2.103 40 R HA -0.369 3.869 4.340 -0.169 0.000 0.242 40 R C 1.070 177.302 176.300 -0.114 0.000 1.142 40 R CA 3.024 59.004 56.100 -0.199 0.000 0.960 40 R CB -0.379 29.816 30.300 -0.175 0.000 0.858 40 R HN 0.346 8.277 8.270 -0.539 0.016 0.439 41 E N -2.577 117.574 120.200 -0.081 0.000 2.437 41 E HA -0.006 4.329 4.350 -0.026 0.000 0.189 41 E C -1.097 175.492 176.600 -0.018 0.000 1.054 41 E CA -0.543 55.843 56.400 -0.022 0.000 0.874 41 E CB -0.581 29.135 29.700 0.026 0.000 1.011 41 E HN 0.040 8.330 8.360 -0.095 0.013 0.474 42 S N -1.759 113.911 115.700 -0.051 0.000 3.581 42 S HA -0.314 4.112 4.470 -0.072 0.000 0.354 42 S C 0.159 174.740 174.600 -0.032 0.000 1.059 42 S CA 0.997 59.167 58.200 -0.049 0.000 1.060 42 S CB -1.321 61.856 63.200 -0.037 0.000 0.908 42 S HN -0.073 8.000 8.310 -0.084 0.187 0.475 43 V N -3.103 116.805 119.914 -0.009 0.000 2.488 43 V HA -0.270 3.871 4.120 0.034 0.000 0.246 43 V C -0.052 175.981 176.094 -0.101 0.000 1.046 43 V CA 1.614 63.927 62.300 0.022 0.000 1.053 43 V CB 0.324 32.269 31.823 0.203 0.000 0.679 43 V HN -0.341 7.912 8.190 0.007 -0.060 0.458 44 L N -2.592 118.469 121.223 -0.269 0.000 2.416 44 L HA 0.328 4.416 4.340 -0.420 0.000 0.262 44 L C -2.288 174.483 176.870 -0.166 0.000 1.093 44 L CA -2.633 51.956 54.840 -0.419 0.000 0.801 44 L CB -0.357 41.187 42.059 -0.859 0.000 1.191 44 L HN -0.818 7.529 8.230 -0.250 -0.267 0.459 45 P HA -0.061 4.346 4.420 -0.021 0.000 0.265 45 P C -0.557 176.758 177.300 0.026 0.000 1.187 45 P CA 0.399 63.497 63.100 -0.004 0.000 0.766 45 P CB 0.488 32.200 31.700 0.020 0.000 0.820 46 T N 4.389 118.930 114.554 -0.021 0.000 2.853 46 T HA -0.088 4.263 4.350 0.001 0.000 0.298 46 T C -0.775 173.861 174.700 -0.106 0.000 0.978 46 T CA 2.506 64.588 62.100 -0.031 0.000 1.152 46 T CB -0.228 68.618 68.868 -0.038 0.000 0.914 46 T HN 0.178 8.401 8.240 -0.028 0.000 0.539 47 Q N 4.385 124.110 119.800 -0.126 0.000 2.553 47 Q HA 0.262 4.433 4.340 -0.282 0.000 0.293 47 Q C -1.164 174.762 176.000 -0.123 0.000 1.038 47 Q CA -1.422 54.213 55.803 -0.280 0.000 0.777 47 Q CB 2.402 30.667 28.738 -0.788 0.000 1.487 47 Q HN 0.017 8.265 8.270 -0.036 0.000 0.426 48 S N 1.111 116.756 115.700 -0.092 0.000 2.568 48 S HA -0.073 4.413 4.470 0.027 0.000 0.282 48 S C -0.216 174.417 174.600 0.055 0.000 1.338 48 S CA 0.492 58.700 58.200 0.014 0.000 1.045 48 S CB 0.462 63.685 63.200 0.038 0.000 0.873 48 S HN 0.035 8.267 8.310 -0.130 0.000 0.516 49 Y N 3.753 124.040 120.300 -0.023 0.000 2.717 49 Y HA -0.313 4.221 4.550 -0.028 0.000 0.330 49 Y C 0.943 176.835 175.900 -0.013 0.000 1.217 49 Y CA 2.190 60.274 58.100 -0.026 0.000 1.506 49 Y CB 0.301 38.738 38.460 -0.038 0.000 1.268 49 Y HN 0.048 8.453 8.280 0.208 0.000 0.561 50 G N 6.163 114.569 108.800 -0.656 0.000 2.218 50 G HA2 -0.511 3.050 3.960 -0.665 0.000 0.216 50 G HA3 -0.511 3.310 3.960 -0.232 0.000 0.216 50 G C -0.821 173.927 174.900 -0.253 0.000 0.994 50 G CA -0.099 44.728 45.100 -0.455 0.000 0.637 50 G HN 0.342 8.132 8.290 -0.832 0.000 0.505 51 Y N 2.111 122.222 120.300 -0.315 0.000 2.242 51 Y HA -0.206 4.398 4.550 -0.194 -0.171 0.291 51 Y C -0.770 174.941 175.900 -0.316 0.000 1.137 51 Y CA 2.948 60.852 58.100 -0.326 0.000 1.181 51 Y CB 0.997 39.157 38.460 -0.500 0.000 0.989 51 Y HN -0.747 7.422 8.280 -0.075 0.066 0.527 52 Y N -6.035 114.262 120.300 -0.004 0.000 2.361 52 Y HA 0.877 5.737 4.550 0.104 -0.248 0.332 52 Y C -0.059 175.645 175.900 -0.327 0.000 1.101 52 Y CA -1.783 56.326 58.100 0.015 0.000 1.137 52 Y CB 1.692 40.269 38.460 0.195 0.000 1.207 52 Y HN -0.457 7.793 8.280 -0.050 0.000 0.463 53 H N 1.177 120.377 119.070 0.216 0.000 2.747 53 H HA 0.664 5.366 4.556 -0.013 -0.154 0.371 53 H C -1.779 173.528 175.328 -0.035 0.000 1.161 53 H CA -1.115 54.950 56.048 0.027 0.000 1.167 53 H CB 4.522 34.268 29.762 -0.028 0.000 1.732 53 H HN 0.216 8.717 8.280 0.369 0.000 0.544 54 E N 0.637 120.730 120.200 -0.179 0.000 2.227 54 E HA 0.833 5.349 4.350 -0.013 -0.174 0.268 54 E C -2.127 174.103 176.600 -0.617 0.000 0.907 54 E CA -2.363 53.921 56.400 -0.193 0.000 0.786 54 E CB 3.969 33.648 29.700 -0.035 0.000 1.191 54 E HN 0.296 8.525 8.360 -0.218 0.000 0.411 55 Y N 0.466 120.759 120.300 -0.011 0.000 2.504 55 Y HA 0.243 4.732 4.550 -0.101 0.000 0.344 55 Y C -0.312 175.586 175.900 -0.003 0.000 1.023 55 Y CA -1.409 56.663 58.100 -0.048 0.000 1.020 55 Y CB 4.156 42.589 38.460 -0.046 0.000 1.282 55 Y HN 0.390 8.735 8.280 0.108 0.000 0.454 56 T N 5.289 119.939 114.554 0.160 0.000 2.901 56 T HA -0.025 4.341 4.350 0.028 0.000 0.301 56 T C -0.447 174.350 174.700 0.163 0.000 1.012 56 T CA 1.806 63.972 62.100 0.110 0.000 1.135 56 T CB 0.420 69.367 68.868 0.133 0.000 0.936 56 T HN 0.529 9.198 8.240 0.171 -0.327 0.539 57 V N 7.897 127.874 119.914 0.105 0.000 2.328 57 V HA 0.222 4.437 4.120 0.158 0.000 0.278 57 V C -0.834 175.328 176.094 0.114 0.000 1.021 57 V CA -1.215 61.166 62.300 0.134 0.000 0.838 57 V CB 1.250 33.173 31.823 0.166 0.000 0.999 57 V HN -0.278 7.939 8.190 0.045 0.000 0.447 58 I N 7.508 128.165 120.570 0.145 0.000 2.710 58 I HA -0.169 4.095 4.170 0.156 0.000 0.286 58 I C -0.463 175.713 176.117 0.098 0.000 1.181 58 I CA 1.225 62.611 61.300 0.143 0.000 1.430 58 I CB 0.610 38.704 38.000 0.158 0.000 1.367 58 I HN 0.156 8.459 8.210 0.156 0.000 0.577 59 T N 8.791 123.392 114.554 0.079 0.000 2.801 59 T HA 0.440 4.825 4.350 0.059 0.000 0.306 59 T C -1.881 172.852 174.700 0.056 0.000 1.020 59 T CA -1.853 60.282 62.100 0.058 0.000 0.948 59 T CB 0.319 69.209 68.868 0.037 0.000 0.962 59 T HN 0.158 8.447 8.240 0.082 0.000 0.465 60 P HA -0.132 4.318 4.420 0.050 0.000 0.268 60 P C 0.651 177.972 177.300 0.035 0.000 1.205 60 P CA 0.562 63.688 63.100 0.043 0.000 0.771 60 P CB 0.286 32.007 31.700 0.035 0.000 0.858 61 G N 1.730 110.550 108.800 0.033 0.000 2.241 61 G HA2 -0.339 3.636 3.960 0.025 0.000 0.244 61 G HA3 -0.339 3.634 3.960 0.022 0.000 0.244 61 G C -0.781 174.135 174.900 0.026 0.000 0.998 61 G CA -0.421 44.694 45.100 0.026 0.000 0.621 61 G HN 0.330 8.643 8.290 0.037 0.000 0.519 62 A N 1.068 123.906 122.820 0.031 0.000 2.322 62 A HA 0.210 4.540 4.320 0.017 0.000 0.269 62 A C -0.269 177.335 177.584 0.033 0.000 1.094 62 A CA -0.276 51.776 52.037 0.025 0.000 0.807 62 A CB 0.877 19.890 19.000 0.021 0.000 1.047 62 A HN -0.572 7.520 8.150 0.036 0.080 0.487 63 R N -0.620 119.895 120.500 0.024 0.000 2.280 63 R HA 0.032 4.396 4.340 0.040 0.000 0.195 63 R C -0.393 175.929 176.300 0.036 0.000 0.935 63 R CA 0.522 56.640 56.100 0.031 0.000 1.033 63 R CB -0.073 30.240 30.300 0.021 0.000 0.964 63 R HN 0.237 8.516 8.270 0.015 0.000 0.489 64 T N -3.602 110.964 114.554 0.021 0.000 2.804 64 T HA 0.268 4.628 4.350 0.017 0.000 0.272 64 T C 0.285 174.973 174.700 -0.019 0.000 0.986 64 T CA -2.122 59.980 62.100 0.003 0.000 0.999 64 T CB 1.678 70.534 68.868 -0.021 0.000 1.307 64 T HN -0.738 7.460 8.240 0.015 0.051 0.586 65 R N -1.428 119.003 120.500 -0.116 0.000 2.285 65 R HA -0.255 3.930 4.340 -0.258 0.000 0.213 65 R C 0.745 176.980 176.300 -0.108 0.000 1.068 65 R CA 1.343 57.299 56.100 -0.240 0.000 1.004 65 R CB 0.120 30.149 30.300 -0.451 0.000 0.873 65 R HN 0.260 8.459 8.270 -0.118 0.000 0.467 66 G N -1.992 106.775 108.800 -0.055 0.000 2.645 66 G HA2 -0.378 3.564 3.960 -0.030 0.000 0.239 66 G HA3 -0.378 3.565 3.960 -0.028 0.000 0.239 66 G C -0.433 174.457 174.900 -0.017 0.000 1.331 66 G CA 0.076 45.157 45.100 -0.033 0.000 0.890 66 G HN -0.228 7.977 8.290 -0.052 0.054 0.572 67 T N -2.128 112.400 114.554 -0.043 0.000 3.044 67 T HA 0.110 4.486 4.350 0.043 0.000 0.260 67 T C -0.285 174.268 174.700 -0.245 0.000 1.019 67 T CA -0.704 61.353 62.100 -0.071 0.000 0.921 67 T CB 0.706 69.537 68.868 -0.063 0.000 1.053 67 T HN 0.217 8.427 8.240 -0.049 0.000 0.533 68 R N 1.658 122.033 120.500 -0.208 0.000 2.312 68 R HA 0.830 5.120 4.340 -0.446 -0.218 0.311 68 R C -1.090 175.047 176.300 -0.270 0.000 1.004 68 R CA -0.431 55.501 56.100 -0.280 0.000 0.902 68 R CB 1.702 31.957 30.300 -0.075 0.000 1.073 68 R HN -0.174 8.018 8.270 -0.131 0.000 0.457 69 R N 1.151 121.417 120.500 -0.389 0.000 2.739 69 R HA 0.785 5.219 4.340 -0.090 -0.148 0.271 69 R C -2.069 174.172 176.300 -0.098 0.000 1.010 69 R CA -2.033 53.943 56.100 -0.207 0.000 0.897 69 R CB 4.750 34.888 30.300 -0.271 0.000 1.236 69 R HN 0.618 8.531 8.270 -0.594 0.000 0.466 70 I N 1.427 122.052 120.570 0.092 0.000 2.378 70 I HA 0.685 5.174 4.170 0.189 -0.206 0.291 70 I C -1.402 174.856 176.117 0.235 0.000 0.992 70 I CA -1.000 60.416 61.300 0.194 0.000 1.154 70 I CB 2.597 40.727 38.000 0.216 0.000 1.315 70 I HN 0.233 8.519 8.210 0.126 0.000 0.448 71 I N 8.471 129.176 120.570 0.224 0.000 2.354 71 I HA 0.748 5.235 4.170 0.193 -0.201 0.292 71 I C -0.370 175.949 176.117 0.337 0.000 0.989 71 I CA -3.236 58.181 61.300 0.195 0.000 1.188 71 I CB 1.022 38.964 38.000 -0.096 0.000 1.342 71 I HN 0.698 9.059 8.210 0.253 0.000 0.457 72 T N 5.368 120.151 114.554 0.381 0.000 2.907 72 T HA 0.740 5.399 4.350 0.252 -0.158 0.284 72 T C -0.139 174.801 174.700 0.401 0.000 1.004 72 T CA -2.589 59.706 62.100 0.326 0.000 1.063 72 T CB 2.157 71.186 68.868 0.268 0.000 0.992 72 T HN 0.360 8.852 8.240 0.420 0.000 0.483 73 G N 1.962 110.936 108.800 0.290 0.000 2.667 73 G HA2 0.371 4.422 3.960 -0.098 0.000 0.310 73 G HA3 0.371 4.659 3.960 0.298 -0.149 0.310 73 G C -1.158 173.570 174.900 -0.286 0.000 1.259 73 G CA -1.921 43.207 45.100 0.047 0.000 1.019 73 G HN 0.102 8.526 8.290 0.225 0.000 0.496 74 E N -1.796 117.897 120.200 -0.846 0.000 2.285 74 E HA -0.083 4.065 4.350 -0.336 0.000 0.194 74 E C 0.181 176.672 176.600 -0.181 0.000 0.997 74 E CA 1.426 57.526 56.400 -0.500 0.000 0.845 74 E CB 0.254 29.585 29.700 -0.615 0.000 0.782 74 E HN 0.218 7.518 8.360 -1.766 0.000 0.491 75 A N 0.577 123.367 122.820 -0.051 0.000 2.346 75 A HA 0.094 4.423 4.320 0.014 0.000 0.252 75 A C -0.279 177.300 177.584 -0.008 0.000 1.089 75 A CA -0.182 51.866 52.037 0.019 0.000 0.797 75 A CB 0.683 19.735 19.000 0.087 0.000 1.047 75 A HN -0.650 7.716 8.150 -0.012 -0.223 0.494 76 T N -2.167 112.384 114.554 -0.005 0.000 2.888 76 T HA -0.191 4.146 4.350 -0.023 0.000 0.301 76 T C -0.098 174.589 174.700 -0.022 0.000 1.001 76 T CA 1.507 63.598 62.100 -0.015 0.000 1.147 76 T CB 0.498 69.359 68.868 -0.012 0.000 0.931 76 T HN -0.055 8.188 8.240 0.005 0.000 0.541 77 Q N -1.358 118.422 119.800 -0.034 0.000 2.416 77 Q HA -0.417 3.988 4.340 -0.048 -0.093 0.235 77 Q C -0.665 175.286 176.000 -0.082 0.000 0.773 77 Q CA 1.494 57.268 55.803 -0.049 0.000 1.286 77 Q CB -2.325 26.390 28.738 -0.040 0.000 1.556 77 Q HN 0.289 8.539 8.270 -0.032 0.000 0.650 78 E N 1.523 121.677 120.200 -0.077 0.000 1.814 78 E HA -0.143 4.068 4.350 -0.231 0.000 0.264 78 E C -2.057 174.419 176.600 -0.206 0.000 1.179 78 E CA -0.027 56.284 56.400 -0.149 0.000 0.972 78 E CB -0.140 29.562 29.700 0.004 0.000 1.077 78 E HN -0.545 7.736 8.360 -0.047 0.051 0.417 79 D N 5.811 126.016 120.400 -0.325 0.000 2.593 79 D HA 0.624 5.379 4.640 -0.067 -0.154 0.251 79 D C -1.383 174.754 176.300 -0.271 0.000 1.140 79 D CA -0.787 53.104 54.000 -0.181 0.000 0.855 79 D CB 3.288 44.056 40.800 -0.052 0.000 1.267 79 D HN -0.401 7.755 8.370 -0.357 0.000 0.532 80 Y N 1.331 121.710 120.300 0.131 0.000 2.377 80 Y HA 0.582 5.411 4.550 0.176 -0.173 0.339 80 Y C -0.992 175.056 175.900 0.247 0.000 1.011 80 Y CA -1.781 56.421 58.100 0.170 0.000 1.093 80 Y CB 2.921 41.435 38.460 0.090 0.000 1.201 80 Y HN 0.795 9.198 8.280 0.204 0.000 0.455 81 Y N 4.453 124.923 120.300 0.283 0.000 2.342 81 Y HA 0.653 5.435 4.550 0.128 -0.155 0.334 81 Y C -1.663 174.296 175.900 0.098 0.000 1.067 81 Y CA -1.683 56.509 58.100 0.152 0.000 1.128 81 Y CB 3.320 41.824 38.460 0.073 0.000 1.200 81 Y HN 0.693 9.269 8.280 0.493 0.000 0.464 82 T N 6.977 121.092 114.554 -0.732 0.000 2.848 82 T HA 0.457 4.495 4.350 -0.654 -0.080 0.285 82 T C -1.064 172.962 174.700 -1.124 0.000 0.995 82 T CA -2.297 59.280 62.100 -0.871 0.000 0.970 82 T CB 2.081 70.321 68.868 -1.047 0.000 0.976 82 T HN 0.114 7.890 8.240 -0.773 0.000 0.441 83 G N 4.066 112.443 108.800 -0.705 0.000 3.159 83 G HA2 0.168 3.846 3.960 -0.470 0.000 0.232 83 G HA3 0.168 4.046 3.960 -0.137 0.000 0.232 83 G C -1.309 173.432 174.900 -0.265 0.000 1.116 83 G CA 0.265 45.131 45.100 -0.390 0.000 0.767 83 G HN 0.795 8.788 8.290 -0.494 0.000 0.547 84 D N -1.191 119.019 120.400 -0.317 0.000 2.720 84 D HA 0.069 4.620 4.640 -0.148 0.000 0.285 84 D C -0.605 175.572 176.300 -0.206 0.000 1.359 84 D CA -2.149 51.727 54.000 -0.207 0.000 0.818 84 D CB -0.611 40.099 40.800 -0.150 0.000 1.108 84 D HN -0.773 7.277 8.370 -0.431 0.062 0.474 85 H N 0.892 119.672 119.070 -0.483 0.000 2.672 85 H HA -0.486 3.469 4.556 -1.003 0.000 0.325 85 H C -1.719 173.336 175.328 -0.455 0.000 1.158 85 H CA 2.073 57.755 56.048 -0.611 0.000 1.134 85 H CB -2.512 27.073 29.762 -0.295 0.000 1.553 85 H HN -0.027 8.003 8.280 -0.417 0.000 0.419 86 Y N -9.325 110.739 120.300 -0.394 0.000 4.929 86 Y HA -0.514 3.498 4.550 -0.895 0.000 0.252 86 Y C -1.189 174.525 175.900 -0.309 0.000 0.950 86 Y CA 1.351 59.197 58.100 -0.423 0.000 1.935 86 Y CB -3.131 35.323 38.460 -0.010 0.000 1.440 86 Y HN -0.392 7.376 8.280 -0.855 0.000 0.567 87 A N -1.710 121.002 122.820 -0.181 0.000 1.872 87 A HA -0.119 4.205 4.320 0.007 0.000 0.214 87 A C 0.159 177.667 177.584 -0.126 0.000 1.187 87 A CA 1.484 53.469 52.037 -0.085 0.000 0.614 87 A CB 0.743 19.708 19.000 -0.058 0.000 0.826 87 A HN -0.178 7.883 8.150 -0.229 -0.048 0.442 88 T N -5.032 109.352 114.554 -0.283 0.000 2.906 88 T HA 0.208 4.535 4.350 -0.038 0.000 0.295 88 T C -1.698 172.754 174.700 -0.413 0.000 1.061 88 T CA -1.372 60.619 62.100 -0.182 0.000 1.000 88 T CB 2.667 71.494 68.868 -0.069 0.000 1.103 88 T HN -0.520 7.810 8.240 -0.370 -0.312 0.486 89 F N -0.179 119.765 119.950 -0.009 0.000 2.588 89 F HA 0.628 5.358 4.527 0.007 -0.199 0.310 89 F C -1.219 174.644 175.800 0.106 0.000 1.082 89 F CA -1.312 56.698 58.000 0.016 0.000 0.929 89 F CB 4.818 43.781 39.000 -0.062 0.000 1.254 89 F HN 0.202 8.608 8.300 0.177 0.000 0.455 90 S N -0.036 115.895 115.700 0.385 0.000 2.526 90 S HA 0.620 5.383 4.470 0.275 -0.128 0.293 90 S C -1.708 173.108 174.600 0.359 0.000 1.092 90 S CA -0.921 57.466 58.200 0.312 0.000 0.980 90 S CB 2.867 66.202 63.200 0.225 0.000 1.048 90 S HN 0.399 8.957 8.310 0.414 0.000 0.483 91 L N 5.040 126.423 121.223 0.266 0.000 2.367 91 L HA 0.216 4.686 4.340 0.011 -0.124 0.275 91 L C -1.553 175.344 176.870 0.045 0.000 1.129 91 L CA -0.336 54.562 54.840 0.096 0.000 0.839 91 L CB 1.371 43.460 42.059 0.050 0.000 1.133 91 L HN 0.088 8.463 8.230 0.242 0.000 0.453 92 I N 6.592 127.159 120.570 -0.005 0.000 2.416 92 I HA 0.169 4.511 4.170 0.011 -0.166 0.288 92 I C -0.653 175.448 176.117 -0.027 0.000 1.051 92 I CA 0.193 61.492 61.300 -0.003 0.000 1.375 92 I CB 0.466 38.468 38.000 0.002 0.000 1.407 92 I HN 0.270 8.447 8.210 -0.055 0.000 0.516 93 D N 7.169 127.558 120.400 -0.018 0.000 2.373 93 D HA 0.238 4.865 4.640 -0.023 0.000 0.227 93 D C -0.191 176.095 176.300 -0.024 0.000 1.091 93 D CA -1.600 52.388 54.000 -0.020 0.000 0.840 93 D CB 1.615 42.408 40.800 -0.011 0.000 1.060 93 D HN 0.321 8.683 8.370 -0.014 0.000 0.502 94 Q N 5.515 125.299 119.800 -0.025 0.000 2.444 94 Q HA -0.022 4.302 4.340 -0.027 0.000 0.206 94 Q C 0.769 176.756 176.000 -0.021 0.000 0.948 94 Q CA 1.401 57.189 55.803 -0.025 0.000 0.946 94 Q CB 0.243 28.966 28.738 -0.026 0.000 1.027 94 Q HN 0.602 8.856 8.270 -0.026 0.000 0.513 95 T N -4.138 110.405 114.554 -0.018 0.000 3.086 95 T HA 0.030 4.371 4.350 -0.015 0.000 0.250 95 T C -0.289 174.402 174.700 -0.015 0.000 1.074 95 T CA -0.233 61.858 62.100 -0.015 0.000 0.988 95 T CB 0.716 69.576 68.868 -0.012 0.000 0.988 95 T HN 0.064 8.520 8.240 -0.018 -0.226 0.530 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 8.167 8.230 -0.019 0.051 0.568