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 1d4u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEFDYVICEE CGKEFMDSYL MDHFDLPTCD DCRDADDKHK LITKTEAKQE DATA SEQUENCE YLLKDCDLEK REPPLKFIVK KNPHHSQWGD MKLYLKLQIV KRSLEVWGSQ DATA SEQUENCE EALEEAKEVR Q 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 4.294 4.480 -0.310 0.000 0.227 1 M C 0.000 175.986 176.300 -0.523 0.000 1.140 1 M CA 0.000 55.090 55.300 -0.350 0.000 0.988 1 M CB 0.000 32.524 32.600 -0.127 0.000 1.302 2 E N 1.144 120.907 120.200 -0.728 0.000 7.516 2 E HA -0.125 3.978 4.350 -0.411 0.000 0.417 2 E C -1.635 174.636 176.600 -0.548 0.000 0.487 2 E CA 0.356 56.452 56.400 -0.506 0.000 0.890 2 E CB 0.502 30.075 29.700 -0.211 0.000 0.951 2 E HN -0.164 7.747 8.360 -0.747 0.000 0.265 3 F N 2.009 121.988 119.950 0.049 0.000 2.782 3 F HA 0.241 4.831 4.527 0.105 0.000 0.366 3 F C -0.422 175.429 175.800 0.086 0.000 1.171 3 F CA -0.494 57.558 58.000 0.085 0.000 1.064 3 F CB 1.293 40.342 39.000 0.082 0.000 1.449 3 F HN -0.255 7.943 8.300 -0.170 0.000 0.520 4 D N -2.312 118.316 120.400 0.380 0.000 4.356 4 D HA 0.028 4.722 4.640 0.089 0.000 0.212 4 D C -1.971 174.287 176.300 -0.070 0.000 1.367 4 D CA 0.527 54.599 54.000 0.119 0.000 0.791 4 D CB 0.227 41.050 40.800 0.038 0.000 1.503 4 D HN 0.024 8.698 8.370 0.506 0.000 0.800 5 Y N -1.938 118.411 120.300 0.082 0.000 2.805 5 Y HA 0.476 5.152 4.550 0.058 -0.091 0.323 5 Y C -1.955 173.960 175.900 0.024 0.000 1.279 5 Y CA -1.119 57.006 58.100 0.042 0.000 1.103 5 Y CB 3.692 42.155 38.460 0.005 0.000 1.324 5 Y HN -0.724 7.732 8.280 0.293 0.000 0.498 6 V N -1.751 118.303 119.914 0.233 0.000 3.167 6 V HA 0.410 4.579 4.120 0.082 0.000 0.293 6 V C -2.702 173.468 176.094 0.127 0.000 1.379 6 V CA -1.287 61.088 62.300 0.125 0.000 1.019 6 V CB 3.561 35.438 31.823 0.091 0.000 1.115 6 V HN 0.292 8.693 8.190 0.352 0.000 0.442 7 I N 2.298 122.912 120.570 0.073 0.000 2.406 7 I HA 0.189 4.560 4.170 0.095 -0.144 0.290 7 I C -0.810 175.347 176.117 0.067 0.000 0.999 7 I CA -2.182 59.157 61.300 0.066 0.000 1.124 7 I CB 0.695 38.706 38.000 0.017 0.000 1.289 7 I HN 0.152 8.391 8.210 0.049 0.000 0.441 8 C N 9.019 128.374 119.300 0.093 0.000 2.517 8 C HA -0.082 4.412 4.460 0.057 0.000 0.403 8 C C 1.162 176.174 174.990 0.037 0.000 1.467 8 C CA -0.124 58.933 59.018 0.066 0.000 1.542 8 C CB 0.568 28.355 27.740 0.078 0.000 2.482 8 C HN 0.465 8.671 8.230 0.131 0.103 0.610 9 E N 6.486 126.700 120.200 0.025 0.000 2.358 9 E HA -0.286 4.073 4.350 0.015 0.000 0.195 9 E C 0.773 177.380 176.600 0.011 0.000 1.010 9 E CA 1.910 58.320 56.400 0.016 0.000 0.856 9 E CB -0.151 29.557 29.700 0.013 0.000 0.795 9 E HN 0.652 9.026 8.360 0.024 0.000 0.504 10 E N -1.155 119.051 120.200 0.010 0.000 2.015 10 E HA -0.175 4.176 4.350 0.003 0.000 0.191 10 E C 0.947 177.550 176.600 0.005 0.000 0.991 10 E CA 2.247 58.649 56.400 0.003 0.000 0.802 10 E CB 0.234 29.930 29.700 -0.006 0.000 0.759 10 E HN -0.196 8.129 8.360 0.012 0.042 0.447 11 C N -5.373 113.933 119.300 0.010 0.000 3.580 11 C HA 0.325 4.788 4.460 0.005 0.000 0.337 11 C C 0.584 175.583 174.990 0.014 0.000 1.412 11 C CA -1.120 57.904 59.018 0.010 0.000 1.797 11 C CB 2.063 29.809 27.740 0.010 0.000 2.470 11 C HN -0.531 7.708 8.230 0.015 0.000 0.691 12 G N 2.142 110.955 108.800 0.023 0.000 2.830 12 G HA2 -0.282 3.842 3.960 0.022 0.000 0.298 12 G HA3 -0.282 3.683 3.960 0.009 0.000 0.298 12 G C -2.140 172.780 174.900 0.033 0.000 1.031 12 G CA 0.029 45.141 45.100 0.021 0.000 1.179 12 G HN -0.269 7.959 8.290 0.027 0.079 0.527 13 K N 2.889 123.329 120.400 0.066 0.000 2.716 13 K HA 0.190 4.533 4.320 0.038 0.000 0.249 13 K C -0.583 176.092 176.600 0.125 0.000 1.004 13 K CA -0.970 55.375 56.287 0.098 0.000 0.968 13 K CB 2.225 34.840 32.500 0.191 0.000 1.214 13 K HN -0.607 7.731 8.250 0.074 -0.043 0.476 14 E N 6.809 127.012 120.200 0.005 0.000 2.521 14 E HA 0.032 4.544 4.350 0.066 -0.123 0.270 14 E C -0.552 176.072 176.600 0.039 0.000 1.082 14 E CA 2.520 58.920 56.400 -0.001 0.000 0.997 14 E CB 0.495 30.117 29.700 -0.131 0.000 0.990 14 E HN 0.399 8.735 8.360 -0.040 0.000 0.458 15 F N -1.685 118.378 119.950 0.188 0.000 3.881 15 F HA 0.021 4.685 4.527 0.229 0.000 0.307 15 F C -1.852 174.049 175.800 0.169 0.000 0.907 15 F CA 0.539 58.654 58.000 0.193 0.000 0.785 15 F CB 2.672 41.725 39.000 0.088 0.000 1.926 15 F HN 0.028 8.528 8.300 0.332 0.000 0.422 16 M N -2.043 117.784 119.600 0.379 0.000 1.681 16 M HA 0.182 4.649 4.480 -0.021 0.000 0.257 16 M C -2.571 173.716 176.300 -0.021 0.000 0.989 16 M CA 1.419 56.731 55.300 0.020 0.000 0.992 16 M CB 2.967 35.427 32.600 -0.233 0.000 1.904 16 M HN 0.431 9.042 8.290 0.534 0.000 0.692 17 D N -3.757 116.633 120.400 -0.017 0.000 2.746 17 D HA 0.237 4.848 4.640 -0.142 -0.056 0.211 17 D C -2.278 173.914 176.300 -0.180 0.000 1.242 17 D CA -0.404 53.520 54.000 -0.127 0.000 0.790 17 D CB 1.343 42.056 40.800 -0.146 0.000 1.744 17 D HN -0.514 7.906 8.370 0.083 0.000 0.520 18 S N 1.331 116.904 115.700 -0.212 0.000 3.756 18 S HA 0.112 4.495 4.470 -0.145 0.000 0.183 18 S C -1.683 172.902 174.600 -0.025 0.000 1.093 18 S CA 0.209 58.306 58.200 -0.171 0.000 1.303 18 S CB 1.411 64.427 63.200 -0.307 0.000 1.593 18 S HN 0.113 8.348 8.310 -0.197 -0.043 0.841 19 Y N 0.782 121.052 120.300 -0.050 0.000 2.535 19 Y HA 0.105 4.751 4.550 0.159 0.000 0.266 19 Y C 0.121 176.114 175.900 0.155 0.000 1.088 19 Y CA 2.156 60.307 58.100 0.085 0.000 1.285 19 Y CB 1.332 39.831 38.460 0.065 0.000 1.166 19 Y HN 0.327 8.679 8.280 0.120 0.000 0.525 20 L N -3.343 117.969 121.223 0.149 0.000 2.500 20 L HA 0.137 4.607 4.340 0.217 0.000 0.219 20 L C 0.916 177.808 176.870 0.036 0.000 1.057 20 L CA 1.540 56.435 54.840 0.091 0.000 0.854 20 L CB 0.409 42.445 42.059 -0.039 0.000 1.078 20 L HN -0.245 8.055 8.230 0.118 0.000 0.480 21 M N -0.811 118.754 119.600 -0.058 0.000 2.494 21 M HA -0.104 4.324 4.480 -0.070 0.010 0.232 21 M C -0.327 175.856 176.300 -0.195 0.000 1.137 21 M CA 2.181 57.421 55.300 -0.101 0.000 1.012 21 M CB -0.612 31.929 32.600 -0.098 0.000 1.567 21 M HN -0.235 8.016 8.290 -0.065 0.000 0.486 22 D N -0.649 119.556 120.400 -0.325 0.000 2.470 22 D HA -0.008 4.339 4.640 -0.490 0.000 0.238 22 D C -0.547 175.125 176.300 -1.047 0.000 1.054 22 D CA 0.991 54.560 54.000 -0.718 0.000 0.896 22 D CB 0.680 40.937 40.800 -0.905 0.000 1.118 22 D HN 0.134 8.268 8.370 -0.244 0.089 0.497 23 H N -2.352 116.658 119.070 -0.101 0.000 3.074 23 H HA 0.186 4.635 4.556 -0.178 0.000 0.227 23 H C -1.188 173.976 175.328 -0.273 0.000 1.365 23 H CA -0.896 55.036 56.048 -0.193 0.000 1.078 23 H CB 0.974 30.580 29.762 -0.260 0.000 2.347 23 H HN -0.546 7.539 8.280 -0.324 0.000 0.567 24 F N -1.597 118.258 119.950 -0.157 0.000 2.743 24 F HA 0.035 4.457 4.527 -0.174 0.000 0.356 24 F C -2.239 173.412 175.800 -0.248 0.000 0.845 24 F CA 0.997 58.889 58.000 -0.180 0.000 1.058 24 F CB 3.730 42.649 39.000 -0.135 0.000 0.952 24 F HN -0.686 7.599 8.300 -0.026 0.000 0.620 25 D N -3.779 116.609 120.400 -0.020 0.000 3.142 25 D HA -0.265 4.316 4.640 -0.098 0.000 0.211 25 D C -1.941 174.323 176.300 -0.060 0.000 1.061 25 D CA 1.361 55.303 54.000 -0.097 0.000 0.923 25 D CB -0.227 40.447 40.800 -0.211 0.000 1.074 25 D HN -0.516 7.851 8.370 -0.005 0.000 0.443 26 L N -1.110 120.102 121.223 -0.019 0.000 2.436 26 L HA 0.600 4.921 4.340 -0.032 0.000 0.268 26 L C -2.402 174.449 176.870 -0.032 0.000 0.974 26 L CA -2.654 52.169 54.840 -0.029 0.000 0.826 26 L CB 2.784 44.818 42.059 -0.041 0.000 1.291 26 L HN -0.429 7.808 8.230 0.011 0.000 0.406 27 P HA -0.017 4.389 4.420 -0.023 0.000 0.203 27 P C -0.745 176.537 177.300 -0.030 0.000 1.202 27 P CA 0.433 63.523 63.100 -0.016 0.000 0.917 27 P CB 0.438 32.145 31.700 0.011 0.000 0.750 28 T N -4.179 110.367 114.554 -0.013 0.000 0.541 28 T HA -0.467 3.878 4.350 -0.009 0.000 0.774 28 T C -1.026 173.646 174.700 -0.046 0.000 0.992 28 T CA 1.562 63.646 62.100 -0.026 0.000 4.077 28 T CB 0.108 68.944 68.868 -0.054 0.000 2.303 28 T HN -0.056 8.184 8.240 0.000 0.000 0.398 29 C N -3.671 115.592 119.300 -0.062 0.000 3.292 29 C HA 0.229 4.410 4.460 -0.465 0.000 0.369 29 C C -0.147 174.776 174.990 -0.111 0.000 1.664 29 C CA -2.330 56.601 59.018 -0.146 0.000 1.204 29 C CB 3.382 31.243 27.740 0.203 0.000 1.978 29 C HN 0.035 8.233 8.230 -0.054 0.000 0.435 30 D N 2.058 122.410 120.400 -0.080 0.000 2.856 30 D HA 0.001 4.689 4.640 0.080 0.000 0.242 30 D C -1.136 175.205 176.300 0.067 0.000 1.226 30 D CA 1.777 55.801 54.000 0.041 0.000 0.855 30 D CB -1.140 39.707 40.800 0.078 0.000 1.065 30 D HN 0.334 8.642 8.370 -0.104 0.000 0.462 31 D N -0.499 119.910 120.400 0.014 0.000 2.409 31 D HA 0.051 4.703 4.640 0.021 0.000 0.301 31 D C 0.454 176.711 176.300 -0.072 0.000 1.095 31 D CA 0.820 54.822 54.000 0.004 0.000 0.929 31 D CB 1.781 42.606 40.800 0.043 0.000 1.623 31 D HN -0.362 7.889 8.370 -0.019 0.108 0.506 32 C N -0.480 118.754 119.300 -0.109 0.000 2.432 32 C HA -0.074 4.324 4.460 -0.103 0.000 0.277 32 C C 0.184 174.995 174.990 -0.298 0.000 1.249 32 C CA 0.848 59.774 59.018 -0.154 0.000 1.725 32 C CB 0.041 27.701 27.740 -0.133 0.000 2.028 32 C HN 0.146 8.327 8.230 -0.081 0.000 0.477 33 R N -3.068 117.073 120.500 -0.600 0.000 3.569 33 R HA -0.417 1.787 4.340 -3.560 0.000 0.584 33 R C -0.819 175.075 176.300 -0.676 0.000 0.241 33 R CA 1.617 56.884 56.100 -1.388 0.000 1.805 33 R CB -0.738 29.212 30.300 -0.582 0.000 0.922 33 R HN -0.523 7.442 8.270 -0.509 0.000 0.601 34 D N -3.161 117.042 120.400 -0.328 0.000 1.638 34 D HA -0.036 4.555 4.640 -0.081 0.000 0.722 34 D C -0.511 175.816 176.300 0.044 0.000 0.662 34 D CA 1.186 55.146 54.000 -0.066 0.000 1.220 34 D CB 1.043 41.826 40.800 -0.029 0.000 1.303 34 D HN 0.390 8.705 8.370 -0.092 0.000 0.452 35 A N -0.988 121.915 122.820 0.138 0.000 2.345 35 A HA 0.029 4.374 4.320 0.042 0.000 0.225 35 A C -0.251 177.368 177.584 0.059 0.000 1.243 35 A CA 1.224 53.301 52.037 0.067 0.000 0.875 35 A CB 0.172 19.179 19.000 0.012 0.000 0.929 35 A HN 0.050 8.475 8.150 0.321 -0.083 0.502 36 D N -5.162 115.293 120.400 0.091 0.000 2.495 36 D HA -0.358 4.309 4.640 0.044 0.000 0.175 36 D C -0.664 175.670 176.300 0.056 0.000 1.040 36 D CA 1.866 55.899 54.000 0.055 0.000 1.049 36 D CB -0.777 40.036 40.800 0.023 0.000 1.105 36 D HN 0.253 8.613 8.370 0.119 0.081 0.457 37 D N -3.939 116.484 120.400 0.039 0.000 2.497 37 D HA 0.141 4.778 4.640 -0.006 0.000 0.256 37 D C -0.363 175.837 176.300 -0.167 0.000 1.273 37 D CA 0.006 53.987 54.000 -0.031 0.000 0.812 37 D CB 0.554 41.329 40.800 -0.042 0.000 1.190 37 D HN -0.024 8.238 8.370 0.047 0.136 0.524 38 K N -5.164 115.058 120.400 -0.297 0.000 2.183 38 K HA 0.002 3.751 4.320 -0.951 0.000 0.145 38 K C -1.422 174.458 176.600 -1.201 0.000 2.020 38 K CA 0.600 56.411 56.287 -0.793 0.000 1.116 38 K CB 0.921 33.150 32.500 -0.451 0.000 2.056 38 K HN -0.654 7.557 8.250 -0.065 0.000 0.480 39 H N -2.750 116.173 119.070 -0.245 0.000 2.899 39 H HA -0.252 4.232 4.556 -0.129 -0.005 0.282 39 H C -1.692 173.487 175.328 -0.247 0.000 1.198 39 H CA -0.068 55.849 56.048 -0.218 0.000 1.140 39 H CB -2.682 26.947 29.762 -0.222 0.000 1.317 39 H HN -0.087 8.204 8.280 -0.037 -0.033 0.375 40 K N -2.684 117.589 120.400 -0.212 0.000 2.438 40 K HA -0.313 3.905 4.320 -0.170 0.000 0.270 40 K C 0.814 177.466 176.600 0.087 0.000 1.095 40 K CA 0.349 56.578 56.287 -0.096 0.000 1.174 40 K CB -0.687 31.783 32.500 -0.050 0.000 0.830 40 K HN -0.416 7.674 8.250 -0.224 0.026 0.487 41 L N -0.254 121.137 121.223 0.280 0.000 2.371 41 L HA -0.175 4.376 4.340 0.209 -0.086 0.234 41 L C -0.327 176.678 176.870 0.224 0.000 1.230 41 L CA -0.250 54.781 54.840 0.317 0.000 0.825 41 L CB 0.077 42.518 42.059 0.637 0.000 1.157 41 L HN -0.458 8.048 8.230 0.461 0.000 0.565 42 I N -1.265 119.441 120.570 0.226 0.000 2.569 42 I HA 0.317 4.558 4.170 0.118 0.000 0.290 42 I C -1.003 175.203 176.117 0.148 0.000 1.088 42 I CA -1.791 59.591 61.300 0.137 0.000 1.047 42 I CB 3.571 41.606 38.000 0.058 0.000 1.237 42 I HN -0.126 8.261 8.210 0.294 0.000 0.421 43 T N 9.758 124.381 114.554 0.113 0.000 2.903 43 T HA -0.382 4.055 4.350 0.146 0.000 0.299 43 T C 0.327 175.073 174.700 0.078 0.000 1.041 43 T CA 2.163 64.328 62.100 0.108 0.000 1.138 43 T CB 0.267 69.179 68.868 0.073 0.000 1.040 43 T HN 0.444 8.850 8.240 0.097 -0.108 0.524 44 K N 5.565 126.039 120.400 0.123 0.000 2.211 44 K HA -0.391 3.944 4.320 0.025 0.000 0.204 44 K C 1.752 178.311 176.600 -0.068 0.000 1.047 44 K CA 3.541 59.858 56.287 0.050 0.000 0.935 44 K CB -0.121 32.462 32.500 0.138 0.000 0.728 44 K HN 0.052 8.400 8.250 0.163 0.000 0.452 45 T N -2.395 112.141 114.554 -0.029 0.000 2.770 45 T HA -0.291 4.021 4.350 -0.063 0.000 0.263 45 T C 0.912 175.576 174.700 -0.059 0.000 1.039 45 T CA 3.723 65.795 62.100 -0.047 0.000 1.142 45 T CB -0.821 68.034 68.868 -0.022 0.000 0.868 45 T HN 0.082 8.299 8.240 0.011 0.030 0.435 46 E N -0.252 119.920 120.200 -0.047 0.000 2.489 46 E HA -0.035 4.295 4.350 -0.033 0.000 0.193 46 E C -0.320 176.193 176.600 -0.144 0.000 1.057 46 E CA 0.944 57.314 56.400 -0.050 0.000 0.866 46 E CB -0.984 28.710 29.700 -0.009 0.000 0.916 46 E HN -0.102 8.244 8.360 -0.023 0.000 0.500 47 A N -0.438 122.241 122.820 -0.236 0.000 1.859 47 A HA -0.065 3.787 4.320 -0.781 0.000 0.212 47 A C 1.635 178.777 177.584 -0.738 0.000 1.238 47 A CA 2.277 53.974 52.037 -0.567 0.000 0.613 47 A CB 0.612 19.409 19.000 -0.338 0.000 0.904 47 A HN -0.082 7.774 8.150 -0.158 0.198 0.457 48 K N -2.147 118.032 120.400 -0.370 0.000 2.020 48 K HA -0.235 4.011 4.320 -0.124 0.000 0.206 48 K C 2.391 178.971 176.600 -0.033 0.000 1.038 48 K CA 2.200 58.380 56.287 -0.178 0.000 0.947 48 K CB -0.635 31.756 32.500 -0.182 0.000 0.744 48 K HN -0.754 7.312 8.250 -0.307 0.000 0.442 49 Q N 0.474 120.241 119.800 -0.054 0.000 2.065 49 Q HA -0.367 4.092 4.340 0.013 -0.112 0.213 49 Q C 2.849 178.869 176.000 0.034 0.000 1.012 49 Q CA 2.975 58.775 55.803 -0.005 0.000 0.876 49 Q CB -1.200 27.523 28.738 -0.025 0.000 0.954 49 Q HN 0.068 8.279 8.270 -0.099 0.000 0.413 50 E N -1.718 118.501 120.200 0.031 0.000 2.085 50 E HA -0.267 4.111 4.350 0.047 0.000 0.194 50 E C 1.647 178.378 176.600 0.218 0.000 0.994 50 E CA 2.477 58.935 56.400 0.098 0.000 0.801 50 E CB -0.217 29.558 29.700 0.126 0.000 0.743 50 E HN -0.480 7.868 8.360 -0.020 0.000 0.453 51 Y N -3.786 116.486 120.300 -0.046 0.000 2.584 51 Y HA -0.085 4.400 4.550 -0.108 0.000 0.317 51 Y C -0.364 175.524 175.900 -0.020 0.000 1.208 51 Y CA -1.424 56.647 58.100 -0.048 0.000 1.299 51 Y CB -0.865 37.606 38.460 0.019 0.000 1.047 51 Y HN -0.748 7.572 8.280 0.235 0.101 0.506 52 L N -4.703 116.597 121.223 0.128 0.000 3.487 52 L HA -0.372 4.069 4.340 0.100 -0.042 0.450 52 L C -1.591 175.460 176.870 0.303 0.000 1.290 52 L CA 0.703 55.644 54.840 0.169 0.000 0.874 52 L CB -3.278 38.815 42.059 0.057 0.000 1.804 52 L HN -0.089 7.957 8.230 0.109 0.249 0.831 53 L N -7.283 114.052 121.223 0.186 0.000 2.940 53 L HA 0.305 4.724 4.340 0.131 0.000 0.270 53 L C -2.729 174.167 176.870 0.043 0.000 1.030 53 L CA 0.286 55.207 54.840 0.135 0.000 0.928 53 L CB 3.019 45.177 42.059 0.165 0.000 1.506 53 L HN -0.318 7.914 8.230 0.136 0.080 0.405 54 K N -3.342 117.062 120.400 0.007 0.000 2.865 54 K HA 0.254 4.525 4.320 -0.082 0.000 0.259 54 K C -1.588 174.980 176.600 -0.053 0.000 1.236 54 K CA -0.599 55.662 56.287 -0.043 0.000 1.024 54 K CB 1.066 33.548 32.500 -0.030 0.000 1.344 54 K HN 0.082 8.344 8.250 0.020 0.000 0.558 55 D N 3.275 123.628 120.400 -0.078 0.000 10.753 55 D HA -0.244 4.348 4.640 -0.081 0.000 0.356 55 D C -0.658 175.626 176.300 -0.027 0.000 3.118 55 D CA 0.835 54.797 54.000 -0.064 0.000 2.600 55 D CB 0.111 40.876 40.800 -0.059 0.000 1.206 55 D HN 0.122 8.429 8.370 -0.105 0.000 0.947 56 C N -3.362 115.929 119.300 -0.015 0.000 5.538 56 C HA -0.374 4.086 4.460 -0.000 0.000 0.254 56 C C -1.251 173.740 174.990 0.001 0.000 1.712 56 C CA 1.576 60.591 59.018 -0.004 0.000 1.530 56 C CB -0.407 27.330 27.740 -0.004 0.000 2.410 56 C HN 0.422 8.642 8.230 -0.016 0.000 0.564 57 D N -1.318 119.083 120.400 0.002 0.000 2.995 57 D HA 0.069 4.715 4.640 0.010 0.000 0.289 57 D C 0.935 177.250 176.300 0.026 0.000 1.116 57 D CA 2.505 56.513 54.000 0.013 0.000 0.994 57 D CB 0.705 41.518 40.800 0.020 0.000 1.209 57 D HN -0.124 8.131 8.370 -0.007 0.110 0.458 58 L N -1.238 119.999 121.223 0.023 0.000 2.622 58 L HA -0.097 4.287 4.340 0.073 0.000 0.233 58 L C 0.674 177.588 176.870 0.074 0.000 1.156 58 L CA 1.849 56.723 54.840 0.057 0.000 0.866 58 L CB -0.314 41.772 42.059 0.044 0.000 0.980 58 L HN -0.219 8.010 8.230 -0.001 0.000 0.448 59 E N -3.502 116.727 120.200 0.048 0.000 2.562 59 E HA 0.031 4.428 4.350 0.078 0.000 0.214 59 E C 0.382 177.007 176.600 0.041 0.000 0.979 59 E CA 0.187 56.620 56.400 0.055 0.000 1.002 59 E CB 0.040 29.764 29.700 0.041 0.000 1.048 59 E HN 0.189 8.560 8.360 0.029 0.006 0.488 60 K N -0.639 119.781 120.400 0.032 0.000 2.186 60 K HA -0.125 4.207 4.320 0.020 0.000 0.202 60 K C 1.575 178.191 176.600 0.027 0.000 1.052 60 K CA 2.600 58.901 56.287 0.023 0.000 0.965 60 K CB 0.349 32.857 32.500 0.014 0.000 0.746 60 K HN -0.249 7.821 8.250 0.032 0.199 0.457 61 R N -3.772 116.749 120.500 0.036 0.000 2.342 61 R HA 0.083 4.441 4.340 0.030 0.000 0.204 61 R C -1.157 175.171 176.300 0.048 0.000 0.882 61 R CA -0.297 55.825 56.100 0.036 0.000 1.041 61 R CB 1.485 31.806 30.300 0.035 0.000 1.188 61 R HN -0.727 7.568 8.270 0.042 0.000 0.598 62 E N -1.556 118.681 120.200 0.063 0.000 2.276 62 E HA -0.209 4.200 4.350 0.099 0.000 0.222 62 E C -2.482 174.165 176.600 0.078 0.000 1.229 62 E CA -0.418 56.029 56.400 0.078 0.000 0.684 62 E CB -0.575 29.164 29.700 0.064 0.000 1.198 62 E HN 0.137 8.536 8.360 0.065 0.000 0.400 63 P HA 0.255 4.715 4.420 0.066 0.000 0.277 63 P C -1.629 175.725 177.300 0.090 0.000 1.271 63 P CA -1.184 61.966 63.100 0.084 0.000 0.795 63 P CB -0.277 31.478 31.700 0.093 0.000 1.101 64 P HA 0.037 4.487 4.420 0.051 0.000 0.235 64 P C -1.962 175.379 177.300 0.068 0.000 1.725 64 P CA -0.641 62.493 63.100 0.057 0.000 0.894 64 P CB -1.767 29.955 31.700 0.037 0.000 1.704 65 L N 0.034 121.329 121.223 0.120 0.000 2.295 65 L HA 0.244 4.919 4.340 0.103 -0.273 0.285 65 L C -1.096 175.866 176.870 0.154 0.000 1.035 65 L CA -1.016 53.921 54.840 0.162 0.000 0.806 65 L CB 2.115 44.340 42.059 0.276 0.000 1.214 65 L HN -0.524 7.682 8.230 0.142 0.110 0.426 66 K N 2.665 123.095 120.400 0.049 0.000 2.352 66 K HA 0.340 4.486 4.320 -0.290 0.000 0.240 66 K C -1.862 174.662 176.600 -0.126 0.000 1.017 66 K CA -2.075 54.118 56.287 -0.158 0.000 0.851 66 K CB 3.356 35.761 32.500 -0.158 0.000 1.261 66 K HN 0.188 8.460 8.250 0.036 0.000 0.451 67 F N -5.935 113.878 119.950 -0.229 0.000 2.643 67 F HA 0.738 5.336 4.527 0.117 0.000 0.314 67 F C -1.573 173.948 175.800 -0.464 0.000 1.096 67 F CA -2.502 55.259 58.000 -0.397 0.000 0.953 67 F CB 3.096 41.391 39.000 -1.176 0.000 1.345 67 F HN -0.310 7.038 8.300 -1.587 0.000 0.468 68 I N -4.587 115.632 120.570 -0.585 0.000 3.205 68 I HA 0.547 4.437 4.170 -0.467 0.000 0.310 68 I C -1.923 174.101 176.117 -0.154 0.000 1.089 68 I CA -1.876 59.087 61.300 -0.560 0.000 1.023 68 I CB 3.010 40.443 38.000 -0.946 0.000 1.269 68 I HN 0.239 8.130 8.210 -0.532 0.000 0.512 69 V N 1.240 121.084 119.914 -0.117 0.000 2.857 69 V HA 0.660 5.064 4.120 -0.001 -0.284 0.267 69 V C -1.420 174.656 176.094 -0.031 0.000 1.193 69 V CA -0.117 62.174 62.300 -0.014 0.000 0.933 69 V CB 1.361 33.229 31.823 0.074 0.000 1.073 69 V HN 0.224 8.311 8.190 -0.170 0.000 0.479 70 K N 4.720 125.101 120.400 -0.031 0.000 3.552 70 K HA 0.080 4.391 4.320 -0.015 0.000 0.382 70 K C -2.391 174.191 176.600 -0.030 0.000 1.059 70 K CA -1.331 54.936 56.287 -0.032 0.000 0.799 70 K CB 3.633 36.099 32.500 -0.057 0.000 1.495 70 K HN -0.185 8.051 8.250 -0.023 0.000 0.491 71 K N -0.173 120.203 120.400 -0.041 0.000 2.527 71 K HA -0.231 4.069 4.320 -0.033 0.000 0.278 71 K C 0.155 176.707 176.600 -0.079 0.000 0.981 71 K CA 0.654 56.907 56.287 -0.058 0.000 1.009 71 K CB 0.037 32.488 32.500 -0.082 0.000 0.895 71 K HN 0.046 8.270 8.250 -0.043 0.000 0.493 72 N N 2.595 121.238 118.700 -0.095 0.000 2.454 72 N HA -0.076 4.666 4.740 0.002 0.000 0.254 72 N C -0.750 174.675 175.510 -0.142 0.000 1.228 72 N CA -0.501 52.495 53.050 -0.089 0.000 0.900 72 N CB -0.017 38.352 38.487 -0.196 0.000 1.089 72 N HN 0.236 8.552 8.380 -0.106 0.000 0.449 73 P HA -0.035 4.318 4.420 -0.112 0.000 0.221 73 P C -0.913 176.385 177.300 -0.005 0.000 1.155 73 P CA 1.323 64.385 63.100 -0.064 0.000 0.812 73 P CB 0.617 32.271 31.700 -0.077 0.000 0.801 74 H N -1.699 117.362 119.070 -0.014 0.000 2.417 74 H HA 0.099 4.675 4.556 0.034 0.000 0.325 74 H C -0.827 174.553 175.328 0.086 0.000 1.549 74 H CA -1.700 54.363 56.048 0.025 0.000 1.476 74 H CB 0.072 29.835 29.762 0.001 0.000 1.732 74 H HN -0.451 7.985 8.280 0.261 0.000 0.695 75 H N -1.008 117.972 119.070 -0.149 0.000 2.889 75 H HA -0.214 4.207 4.556 -0.224 0.000 0.383 75 H C -0.378 174.634 175.328 -0.527 0.000 1.433 75 H CA 0.624 56.531 56.048 -0.235 0.000 1.461 75 H CB 0.493 30.228 29.762 -0.044 0.000 1.475 75 H HN 0.032 8.477 8.280 0.274 0.000 0.611 76 S N -1.446 114.044 115.700 -0.351 0.000 3.162 76 S HA -0.270 3.746 4.470 -0.756 0.000 0.840 76 S C -1.127 172.960 174.600 -0.855 0.000 0.985 76 S CA 1.233 59.028 58.200 -0.675 0.000 1.295 76 S CB 0.137 63.060 63.200 -0.462 0.000 1.006 76 S HN 0.104 8.244 8.310 -0.282 0.000 0.370 77 Q N 4.485 123.759 119.800 -0.877 0.000 2.771 77 Q HA 0.165 4.191 4.340 -0.523 0.000 0.247 77 Q C -0.596 175.111 176.000 -0.488 0.000 0.986 77 Q CA -0.982 54.469 55.803 -0.586 0.000 0.713 77 Q CB 0.931 29.458 28.738 -0.351 0.000 1.241 77 Q HN 0.121 7.855 8.270 -0.893 0.000 0.488 78 W N 1.687 122.958 121.300 -0.048 0.000 1.716 78 W HA -0.087 4.558 4.660 -0.027 0.000 0.389 78 W C 1.402 177.905 176.519 -0.027 0.000 1.745 78 W CA -0.764 56.565 57.345 -0.027 0.000 1.911 78 W CB -0.199 29.255 29.460 -0.010 0.000 1.416 78 W HN -0.036 7.690 8.180 -0.757 0.000 0.750 79 G N -0.221 108.735 108.800 0.261 0.000 2.645 79 G HA2 -0.306 3.705 3.960 0.084 0.000 0.179 79 G HA3 -0.306 3.719 3.960 0.107 0.000 0.179 79 G C -1.179 173.779 174.900 0.097 0.000 1.515 79 G CA 0.458 45.632 45.100 0.124 0.000 0.852 79 G HN 0.136 8.625 8.290 0.331 0.000 0.481 80 D N -2.110 118.341 120.400 0.085 0.000 2.388 80 D HA -0.103 4.565 4.640 0.046 0.000 0.254 80 D C -1.103 175.250 176.300 0.088 0.000 1.111 80 D CA -0.532 53.507 54.000 0.063 0.000 0.993 80 D CB 1.472 42.298 40.800 0.043 0.000 1.118 80 D HN -0.131 8.287 8.370 0.081 0.000 0.502 81 M N -0.591 119.051 119.600 0.069 0.000 2.255 81 M HA 0.093 4.634 4.480 0.103 0.000 0.275 81 M C -2.012 174.326 176.300 0.064 0.000 1.050 81 M CA -0.135 55.217 55.300 0.088 0.000 0.978 81 M CB 3.304 35.970 32.600 0.110 0.000 1.761 81 M HN -0.051 8.267 8.290 0.047 0.000 0.479 82 K N 7.447 127.890 120.400 0.072 0.000 2.240 82 K HA 0.232 4.597 4.320 0.075 0.000 0.271 82 K C -1.270 175.405 176.600 0.126 0.000 1.018 82 K CA -0.297 56.040 56.287 0.082 0.000 0.874 82 K CB 1.006 33.544 32.500 0.064 0.000 1.098 82 K HN 0.249 8.543 8.250 0.073 0.000 0.458 83 L N 2.966 124.271 121.223 0.136 0.000 2.309 83 L HA 0.323 4.886 4.340 0.237 -0.080 0.261 83 L C -1.278 175.822 176.870 0.382 0.000 1.021 83 L CA -1.576 53.392 54.840 0.213 0.000 0.823 83 L CB 2.671 44.796 42.059 0.110 0.000 1.366 83 L HN -0.104 8.176 8.230 0.084 0.000 0.423 84 Y N -1.246 119.275 120.300 0.367 0.000 2.457 84 Y HA 0.086 5.072 4.550 0.726 0.000 0.343 84 Y C -1.055 175.115 175.900 0.450 0.000 0.994 84 Y CA -0.868 57.529 58.100 0.494 0.000 1.031 84 Y CB 4.583 43.173 38.460 0.218 0.000 1.246 84 Y HN -0.035 8.543 8.280 0.496 0.000 0.449 85 L N 2.981 124.380 121.223 0.295 0.000 2.628 85 L HA -0.210 3.647 4.340 -0.805 0.000 0.292 85 L C 0.261 177.148 176.870 0.029 0.000 1.250 85 L CA 1.879 56.526 54.840 -0.323 0.000 0.892 85 L CB 0.539 42.339 42.059 -0.432 0.000 1.138 85 L HN 0.084 8.540 8.230 0.377 0.000 0.502 86 K N 6.041 126.453 120.400 0.020 0.000 2.044 86 K HA -0.263 4.123 4.320 0.110 0.000 0.204 86 K C 1.425 178.075 176.600 0.084 0.000 1.049 86 K CA 3.201 59.541 56.287 0.088 0.000 0.945 86 K CB 0.191 32.748 32.500 0.095 0.000 0.724 86 K HN 0.440 8.669 8.250 -0.036 0.000 0.440 87 L N -3.277 117.965 121.223 0.031 0.000 1.971 87 L HA -0.311 4.345 4.340 0.039 -0.292 0.215 87 L C 2.592 179.496 176.870 0.056 0.000 1.072 87 L CA 3.579 58.434 54.840 0.025 0.000 0.758 87 L CB -1.649 40.389 42.059 -0.034 0.000 0.889 87 L HN -0.118 8.111 8.230 -0.002 0.000 0.433 88 Q N -2.643 117.185 119.800 0.046 0.000 2.135 88 Q HA -0.347 4.037 4.340 0.073 0.000 0.204 88 Q C 2.241 178.328 176.000 0.145 0.000 0.981 88 Q CA 3.427 59.282 55.803 0.087 0.000 0.856 88 Q CB -0.512 28.280 28.738 0.090 0.000 0.902 88 Q HN 0.063 8.336 8.270 0.004 0.000 0.425 89 I N -0.739 119.931 120.570 0.166 0.000 2.454 89 I HA -0.386 3.885 4.170 0.169 0.000 0.254 89 I C 1.871 178.211 176.117 0.372 0.000 1.156 89 I CA 2.811 64.226 61.300 0.192 0.000 1.433 89 I CB -0.711 37.331 38.000 0.070 0.000 1.082 89 I HN -0.630 7.577 8.210 0.140 0.087 0.432 90 V N 1.199 121.293 119.914 0.300 0.000 2.407 90 V HA -0.537 3.781 4.120 0.331 0.000 0.245 90 V C 1.933 178.115 176.094 0.147 0.000 1.041 90 V CA 4.223 66.672 62.300 0.248 0.000 1.040 90 V CB -0.295 31.612 31.823 0.140 0.000 0.671 90 V HN 0.022 8.188 8.190 0.208 0.149 0.455 91 K N -0.425 120.048 120.400 0.122 0.000 2.152 91 K HA -0.362 3.997 4.320 0.064 0.000 0.206 91 K C 2.498 179.161 176.600 0.104 0.000 1.048 91 K CA 3.430 59.769 56.287 0.088 0.000 0.933 91 K CB -0.318 32.226 32.500 0.072 0.000 0.721 91 K HN -0.487 7.758 8.250 0.122 0.078 0.447 92 R N -1.243 119.346 120.500 0.149 0.000 2.066 92 R HA -0.201 4.208 4.340 0.115 0.000 0.224 92 R C 1.908 178.321 176.300 0.188 0.000 1.122 92 R CA 2.817 59.010 56.100 0.155 0.000 0.974 92 R CB -0.118 30.283 30.300 0.167 0.000 0.871 92 R HN -0.416 7.940 8.270 0.176 0.020 0.435 93 S N 0.452 116.304 115.700 0.253 0.000 2.400 93 S HA -0.361 4.277 4.470 0.280 0.000 0.234 93 S C 1.720 176.397 174.600 0.128 0.000 1.049 93 S CA 3.746 62.035 58.200 0.148 0.000 1.039 93 S CB -0.243 62.736 63.200 -0.370 0.000 0.856 93 S HN -0.518 7.995 8.310 0.338 0.000 0.465 94 L N -1.475 119.797 121.223 0.083 0.000 2.084 94 L HA -0.180 4.287 4.340 0.091 -0.073 0.202 94 L C 2.290 179.209 176.870 0.082 0.000 1.074 94 L CA 2.689 57.575 54.840 0.077 0.000 0.757 94 L CB -0.278 41.806 42.059 0.041 0.000 0.918 94 L HN -0.528 7.731 8.230 0.077 0.017 0.444 95 E N -0.818 119.423 120.200 0.068 0.000 2.208 95 E HA -0.383 3.983 4.350 0.026 0.000 0.202 95 E C 1.520 178.127 176.600 0.013 0.000 1.014 95 E CA 2.861 59.285 56.400 0.040 0.000 0.819 95 E CB 0.186 29.913 29.700 0.046 0.000 0.735 95 E HN -0.599 7.806 8.360 0.075 0.000 0.469 96 V N -3.748 116.189 119.914 0.039 0.000 2.339 96 V HA -0.108 3.921 4.120 -0.152 0.000 0.234 96 V C 1.653 177.623 176.094 -0.207 0.000 1.053 96 V CA 2.793 65.033 62.300 -0.100 0.000 1.042 96 V CB -0.323 31.480 31.823 -0.033 0.000 0.678 96 V HN -0.206 8.014 8.190 0.109 0.035 0.475 97 W N -0.862 120.427 121.300 -0.018 0.000 2.539 97 W HA 0.012 4.661 4.660 -0.019 0.000 0.281 97 W C 0.761 177.261 176.519 -0.031 0.000 1.220 97 W CA 1.555 58.884 57.345 -0.027 0.000 1.332 97 W CB 0.510 29.945 29.460 -0.042 0.000 1.095 97 W HN -0.352 8.106 8.180 0.464 0.000 0.571 98 G N -4.800 104.114 108.800 0.190 0.000 2.231 98 G HA2 -0.347 3.678 3.960 0.064 0.000 0.206 98 G HA3 -0.347 3.659 3.960 0.077 0.000 0.206 98 G C -0.957 173.979 174.900 0.060 0.000 0.996 98 G CA -0.259 44.895 45.100 0.090 0.000 0.645 98 G HN -0.671 7.692 8.290 0.223 0.061 0.498 99 S N -1.948 113.787 115.700 0.059 0.000 2.580 99 S HA 0.120 4.568 4.470 -0.038 0.000 0.281 99 S C -1.042 173.496 174.600 -0.103 0.000 1.129 99 S CA -0.660 57.527 58.200 -0.023 0.000 0.862 99 S CB 0.553 63.746 63.200 -0.011 0.000 1.090 99 S HN -0.705 7.622 8.310 0.127 0.059 0.451 100 Q N 4.206 123.903 119.800 -0.172 0.000 2.437 100 Q HA -0.225 3.879 4.340 -0.394 0.000 0.210 100 Q C 0.816 176.697 176.000 -0.198 0.000 0.972 100 Q CA 3.173 58.814 55.803 -0.270 0.000 0.903 100 Q CB -0.031 28.551 28.738 -0.259 0.000 0.967 100 Q HN 0.583 8.769 8.270 -0.140 0.000 0.486 101 E N -0.003 120.122 120.200 -0.127 0.000 2.318 101 E HA -0.159 4.127 4.350 -0.107 0.000 0.193 101 E C 0.863 177.404 176.600 -0.098 0.000 0.998 101 E CA 1.816 58.158 56.400 -0.098 0.000 0.859 101 E CB -0.178 29.488 29.700 -0.057 0.000 0.812 101 E HN -0.574 7.663 8.360 -0.100 0.063 0.492 102 A N -1.230 121.542 122.820 -0.080 0.000 2.067 102 A HA -0.096 4.222 4.320 -0.004 0.000 0.217 102 A C 1.593 179.045 177.584 -0.221 0.000 1.156 102 A CA 2.403 54.425 52.037 -0.026 0.000 0.683 102 A CB -0.343 18.739 19.000 0.136 0.000 0.808 102 A HN -0.319 7.629 8.150 -0.073 0.159 0.455 103 L N -1.371 119.606 121.223 -0.410 0.000 2.071 103 L HA -0.362 3.157 4.340 -1.369 0.000 0.201 103 L C 1.547 178.131 176.870 -0.476 0.000 1.076 103 L CA 3.243 57.622 54.840 -0.768 0.000 0.755 103 L CB 0.003 41.652 42.059 -0.683 0.000 0.915 103 L HN -0.593 7.311 8.230 -0.299 0.146 0.445 104 E N -1.794 118.225 120.200 -0.302 0.000 2.130 104 E HA -0.482 3.757 4.350 -0.184 0.000 0.196 104 E C 2.062 178.563 176.600 -0.164 0.000 0.998 104 E CA 3.037 59.320 56.400 -0.194 0.000 0.806 104 E CB -1.101 28.518 29.700 -0.134 0.000 0.738 104 E HN -0.113 8.075 8.360 -0.287 0.000 0.459 105 E N -0.741 119.364 120.200 -0.158 0.000 2.158 105 E HA -0.315 4.187 4.350 -0.076 -0.198 0.191 105 E C 1.600 178.136 176.600 -0.106 0.000 0.982 105 E CA 2.296 58.636 56.400 -0.099 0.000 0.823 105 E CB -0.157 29.509 29.700 -0.058 0.000 0.766 105 E HN -0.413 7.825 8.360 -0.175 0.017 0.468 106 A N -0.785 121.915 122.820 -0.200 0.000 1.969 106 A HA -0.190 4.121 4.320 -0.014 0.000 0.218 106 A C 1.915 179.410 177.584 -0.148 0.000 1.169 106 A CA 2.814 54.745 52.037 -0.177 0.000 0.635 106 A CB -0.706 17.953 19.000 -0.568 0.000 0.810 106 A HN -0.632 7.133 8.150 -0.297 0.207 0.445 107 K N -1.478 118.805 120.400 -0.194 0.000 2.262 107 K HA -0.155 4.113 4.320 -0.087 0.000 0.200 107 K C 1.435 177.993 176.600 -0.070 0.000 1.049 107 K CA 2.245 58.461 56.287 -0.118 0.000 0.979 107 K CB 0.298 32.717 32.500 -0.134 0.000 0.773 107 K HN -0.098 7.980 8.250 -0.255 0.019 0.474 108 E N -2.268 117.889 120.200 -0.071 0.000 2.299 108 E HA -0.159 4.169 4.350 -0.038 0.000 0.193 108 E C 1.077 177.661 176.600 -0.027 0.000 0.998 108 E CA 1.877 58.250 56.400 -0.044 0.000 0.851 108 E CB 0.341 30.014 29.700 -0.046 0.000 0.795 108 E HN -0.476 7.731 8.360 -0.095 0.096 0.492 109 V N 0.094 119.994 119.914 -0.023 0.000 2.446 109 V HA -0.139 3.979 4.120 -0.003 0.000 0.244 109 V C 0.131 176.229 176.094 0.007 0.000 1.039 109 V CA 1.173 63.472 62.300 -0.002 0.000 1.045 109 V CB 0.649 32.478 31.823 0.010 0.000 0.681 109 V HN -0.421 7.716 8.190 -0.037 0.031 0.459 110 R N -1.122 119.385 120.500 0.010 0.000 2.738 110 R HA -0.044 4.312 4.340 0.028 0.000 0.275 110 R C -0.970 175.336 176.300 0.009 0.000 1.121 110 R CA 0.432 56.544 56.100 0.021 0.000 1.207 110 R CB 0.394 30.716 30.300 0.036 0.000 1.141 110 R HN -0.644 7.627 8.270 0.001 0.000 0.571 111 Q N 0.000 119.808 119.800 0.013 0.000 2.315 111 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 111 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 111 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 111 Q HN 0.000 8.282 8.270 0.019 0.000 0.481