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 2b9z_1_B DATA FIRST_RESID -1 DATA SEQUENCE GAMPSKLALI QELPDRIQTA VEAAMGMSYQ DAPNNVRRDL DNLHACLNKA DATA SEQUENCE KLTVGRMVTS LLEKPSVVAY LEGK 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 -1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.000 -1 G C 0.000 174.899 174.900 -0.001 0.000 0.000 -1 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 0 A N 5.671 128.490 122.820 -0.001 0.000 2.582 0 A HA 0.409 4.728 4.320 -0.002 0.000 0.336 0 A C -0.491 177.093 177.584 -0.000 0.000 1.445 0 A CA -0.373 51.663 52.037 -0.001 0.000 0.997 0 A CB 0.279 19.278 19.000 -0.002 0.000 1.148 0 A HN 0.043 8.192 8.150 -0.001 0.000 0.514 1 M N 4.853 124.453 119.600 0.000 0.000 2.303 1 M HA -0.021 4.460 4.480 0.002 0.000 0.350 1 M C -1.841 174.460 176.300 0.002 0.000 1.518 1 M CA -1.740 53.561 55.300 0.002 0.000 1.070 1 M CB -0.363 32.239 32.600 0.002 0.000 1.910 1 M HN -0.019 8.271 8.290 -0.000 0.000 0.458 2 P HA -0.009 4.413 4.420 0.003 0.000 0.261 2 P C -1.270 176.034 177.300 0.006 0.000 1.183 2 P CA -0.182 62.920 63.100 0.004 0.000 0.761 2 P CB 0.465 32.167 31.700 0.004 0.000 0.785 3 S N 2.987 118.690 115.700 0.006 0.000 2.624 3 S HA -0.042 4.434 4.470 0.010 0.000 0.263 3 S C 1.680 176.288 174.600 0.014 0.000 1.287 3 S CA -0.200 58.005 58.200 0.009 0.000 0.990 3 S CB 1.207 64.411 63.200 0.006 0.000 0.950 3 S HN -0.067 8.246 8.310 0.004 0.000 0.561 4 K N 1.394 121.806 120.400 0.021 0.000 2.211 4 K HA -0.292 4.040 4.320 0.019 0.000 0.204 4 K C 2.044 178.657 176.600 0.022 0.000 1.047 4 K CA 2.943 59.245 56.287 0.024 0.000 0.935 4 K CB -0.533 31.989 32.500 0.036 0.000 0.728 4 K HN 0.591 8.856 8.250 0.024 0.000 0.452 5 L N -0.751 120.485 121.223 0.022 0.000 2.109 5 L HA -0.279 4.074 4.340 0.021 0.000 0.207 5 L C 0.985 177.862 176.870 0.012 0.000 1.086 5 L CA 3.004 57.854 54.840 0.018 0.000 0.760 5 L CB -0.423 41.646 42.059 0.017 0.000 0.910 5 L HN 0.158 8.307 8.230 0.022 0.094 0.437 6 A N -0.415 122.411 122.820 0.009 0.000 1.917 6 A HA -0.366 3.957 4.320 0.005 0.000 0.219 6 A C 2.059 179.647 177.584 0.007 0.000 1.182 6 A CA 3.037 55.078 52.037 0.006 0.000 0.633 6 A CB -1.154 17.849 19.000 0.005 0.000 0.819 6 A HN 0.086 8.167 8.150 0.009 0.075 0.448 7 L N -1.680 119.548 121.223 0.009 0.000 2.005 7 L HA -0.250 4.272 4.340 0.006 -0.178 0.207 7 L C 2.335 179.210 176.870 0.008 0.000 1.072 7 L CA 3.286 58.131 54.840 0.008 0.000 0.744 7 L CB -0.214 41.851 42.059 0.009 0.000 0.895 7 L HN -0.618 7.528 8.230 0.010 0.090 0.433 8 I N -4.568 116.008 120.570 0.010 0.000 2.264 8 I HA -0.444 3.731 4.170 0.008 0.000 0.248 8 I C 1.398 177.520 176.117 0.007 0.000 1.111 8 I CA 3.137 64.443 61.300 0.009 0.000 1.382 8 I CB -0.621 37.387 38.000 0.013 0.000 1.060 8 I HN 0.046 8.158 8.210 0.013 0.106 0.418 9 Q N -2.702 117.103 119.800 0.007 0.000 2.187 9 Q HA -0.250 4.093 4.340 0.005 0.000 0.199 9 Q C 2.139 178.141 176.000 0.003 0.000 0.957 9 Q CA 1.951 57.757 55.803 0.005 0.000 0.857 9 Q CB 0.667 29.408 28.738 0.005 0.000 0.929 9 Q HN 0.093 8.248 8.270 0.008 0.120 0.453 10 E N -0.370 119.832 120.200 0.003 0.000 2.285 10 E HA -0.150 4.200 4.350 0.001 0.000 0.194 10 E C 2.000 178.601 176.600 0.001 0.000 0.997 10 E CA 2.036 58.437 56.400 0.002 0.000 0.845 10 E CB -0.361 29.340 29.700 0.002 0.000 0.782 10 E HN -0.476 7.793 8.360 0.004 0.094 0.491 11 L N 0.651 121.876 121.223 0.002 0.000 2.021 11 L HA -0.299 4.042 4.340 0.001 0.000 0.215 11 L C -0.403 176.467 176.870 -0.001 0.000 1.074 11 L CA 4.867 59.708 54.840 0.001 0.000 0.760 11 L CB -3.007 39.052 42.059 0.001 0.000 0.889 11 L HN 0.190 8.390 8.230 0.003 0.031 0.433 12 P HA -0.305 4.112 4.420 -0.004 0.000 0.215 12 P C 1.619 178.916 177.300 -0.004 0.000 1.157 12 P CA 3.547 66.645 63.100 -0.003 0.000 0.874 12 P CB -0.463 31.235 31.700 -0.003 0.000 0.790 13 D N -2.637 117.762 120.400 -0.003 0.000 2.123 13 D HA -0.181 4.456 4.640 -0.004 0.000 0.200 13 D C 2.184 178.482 176.300 -0.003 0.000 0.976 13 D CA 3.099 57.097 54.000 -0.003 0.000 0.831 13 D CB 0.140 40.939 40.800 -0.002 0.000 0.974 13 D HN -0.496 7.782 8.370 -0.002 0.090 0.469 14 R N -0.827 119.672 120.500 -0.002 0.000 2.091 14 R HA -0.386 3.953 4.340 -0.001 0.000 0.238 14 R C 2.543 178.842 176.300 -0.003 0.000 1.136 14 R CA 3.646 59.745 56.100 -0.001 0.000 0.959 14 R CB -0.048 30.252 30.300 -0.000 0.000 0.856 14 R HN 0.324 8.484 8.270 -0.001 0.109 0.437 15 I N -0.194 120.373 120.570 -0.004 0.000 2.500 15 I HA -0.269 3.898 4.170 -0.005 0.000 0.252 15 I C 1.262 177.374 176.117 -0.009 0.000 1.142 15 I CA 1.722 63.019 61.300 -0.006 0.000 1.451 15 I CB -0.594 37.402 38.000 -0.006 0.000 1.093 15 I HN 0.306 8.514 8.210 -0.004 0.000 0.430 16 Q N 0.477 120.271 119.800 -0.010 0.000 2.096 16 Q HA -0.356 3.974 4.340 -0.018 0.000 0.204 16 Q C 2.415 178.409 176.000 -0.010 0.000 0.982 16 Q CA 3.707 59.502 55.803 -0.013 0.000 0.850 16 Q CB -0.085 28.646 28.738 -0.011 0.000 0.901 16 Q HN 0.278 8.361 8.270 -0.008 0.182 0.422 17 T N 0.515 115.066 114.554 -0.006 0.000 2.904 17 T HA -0.276 4.072 4.350 -0.002 0.000 0.267 17 T C 1.677 176.377 174.700 -0.001 0.000 1.059 17 T CA 3.696 65.794 62.100 -0.003 0.000 1.137 17 T CB -0.289 68.579 68.868 -0.001 0.000 0.879 17 T HN 0.144 8.200 8.240 -0.005 0.181 0.467 18 A N 0.831 123.650 122.820 -0.002 0.000 1.940 18 A HA -0.146 4.175 4.320 0.001 0.000 0.219 18 A C 1.005 178.589 177.584 -0.000 0.000 1.176 18 A CA 2.729 54.766 52.037 -0.001 0.000 0.631 18 A CB -0.336 18.663 19.000 -0.002 0.000 0.814 18 A HN -0.017 7.903 8.150 -0.004 0.227 0.446 19 V N -3.002 116.908 119.914 -0.005 0.000 3.477 19 V HA 0.204 4.326 4.120 0.003 0.000 0.297 19 V C 0.151 176.239 176.094 -0.010 0.000 1.433 19 V CA -0.578 61.718 62.300 -0.007 0.000 1.052 19 V CB 1.503 33.316 31.823 -0.017 0.000 0.895 19 V HN -0.468 7.702 8.190 -0.009 0.015 0.438 20 E N 2.042 122.237 120.200 -0.008 0.000 2.153 20 E HA -0.354 3.983 4.350 -0.021 0.000 0.194 20 E C 1.525 178.133 176.600 0.013 0.000 0.988 20 E CA 3.055 59.451 56.400 -0.006 0.000 0.811 20 E CB -1.728 27.970 29.700 -0.004 0.000 0.746 20 E HN -0.126 8.119 8.360 -0.006 0.112 0.466 21 A N -0.442 122.390 122.820 0.020 0.000 1.865 21 A HA -0.303 4.038 4.320 0.035 0.000 0.217 21 A C 0.800 178.421 177.584 0.062 0.000 1.191 21 A CA 3.055 55.113 52.037 0.035 0.000 0.623 21 A CB -1.167 17.850 19.000 0.029 0.000 0.826 21 A HN -0.008 8.143 8.150 0.013 0.007 0.444 22 A N -4.189 118.668 122.820 0.061 0.000 1.968 22 A HA -0.142 4.250 4.320 0.120 0.000 0.217 22 A C 2.403 180.098 177.584 0.185 0.000 1.169 22 A CA 2.269 54.370 52.037 0.107 0.000 0.638 22 A CB -0.181 18.864 19.000 0.076 0.000 0.812 22 A HN -0.236 7.855 8.150 0.038 0.081 0.446 23 M N -2.590 117.040 119.600 0.051 0.000 2.132 23 M HA -0.099 4.145 4.480 -0.393 0.000 0.263 23 M C 2.286 178.662 176.300 0.127 0.000 1.065 23 M CA 1.357 56.607 55.300 -0.084 0.000 1.122 23 M CB -0.160 32.335 32.600 -0.175 0.000 1.365 23 M HN 0.237 8.534 8.290 0.012 0.000 0.411 24 G N -5.300 103.561 108.800 0.101 0.000 2.848 24 G HA2 -0.079 3.945 3.960 0.106 0.000 0.208 24 G HA3 -0.079 3.921 3.960 0.066 0.000 0.208 24 G C -0.711 174.272 174.900 0.137 0.000 1.152 24 G CA -0.430 44.733 45.100 0.106 0.000 0.789 24 G HN -0.219 7.994 8.290 0.061 0.114 0.531 25 M N -0.156 119.569 119.600 0.209 0.000 2.239 25 M HA -0.127 4.427 4.480 0.124 0.000 0.348 25 M C -0.519 175.900 176.300 0.199 0.000 1.239 25 M CA 1.172 56.592 55.300 0.199 0.000 1.114 25 M CB 0.768 33.505 32.600 0.227 0.000 1.641 25 M HN -0.791 7.428 8.290 0.249 0.221 0.453 26 S N 6.363 122.106 115.700 0.072 0.000 2.642 26 S HA 0.097 4.446 4.470 -0.201 0.000 0.309 26 S C 0.119 174.682 174.600 -0.063 0.000 1.125 26 S CA -1.000 57.157 58.200 -0.073 0.000 1.055 26 S CB -0.681 62.481 63.200 -0.064 0.000 1.157 26 S HN 0.359 8.709 8.310 0.065 0.000 0.513 27 Y N 3.934 124.210 120.300 -0.040 0.000 2.466 27 Y HA 0.214 4.742 4.550 -0.037 0.000 0.272 27 Y C 0.791 176.662 175.900 -0.048 0.000 1.169 27 Y CA -1.107 56.960 58.100 -0.055 0.000 1.285 27 Y CB -0.961 37.438 38.460 -0.102 0.000 1.078 27 Y HN -0.133 7.727 8.280 -0.699 0.000 0.523 28 Q N -0.706 118.865 119.800 -0.382 0.000 2.488 28 Q HA -0.233 4.002 4.340 -0.176 0.000 0.211 28 Q C -0.218 175.724 176.000 -0.097 0.000 0.967 28 Q CA 1.366 57.024 55.803 -0.242 0.000 0.926 28 Q CB -0.568 27.997 28.738 -0.290 0.000 0.992 28 Q HN 0.017 7.893 8.270 -0.537 0.072 0.506 29 D N -2.506 117.855 120.400 -0.064 0.000 2.336 29 D HA -0.028 4.593 4.640 -0.031 0.000 0.228 29 D C -0.678 175.621 176.300 -0.002 0.000 1.120 29 D CA -0.888 53.095 54.000 -0.028 0.000 0.839 29 D CB -0.849 39.938 40.800 -0.023 0.000 0.932 29 D HN -0.399 7.861 8.370 -0.074 0.065 0.509 30 A N -0.152 122.677 122.820 0.015 0.000 2.354 30 A HA 0.460 4.792 4.320 0.021 0.000 0.321 30 A C -2.791 174.810 177.584 0.029 0.000 1.125 30 A CA -2.469 49.586 52.037 0.031 0.000 0.799 30 A CB 0.426 19.461 19.000 0.058 0.000 1.293 30 A HN -0.455 7.501 8.150 0.011 0.202 0.452 31 P HA 0.005 4.433 4.420 0.014 0.000 0.268 31 P C 0.148 177.466 177.300 0.029 0.000 1.208 31 P CA -0.572 62.539 63.100 0.019 0.000 0.777 31 P CB 1.196 32.904 31.700 0.013 0.000 0.875 32 N N 2.758 121.474 118.700 0.025 0.000 2.036 32 N HA -0.481 4.290 4.740 0.052 0.000 0.195 32 N C 1.274 176.799 175.510 0.025 0.000 1.037 32 N CA 4.530 57.600 53.050 0.033 0.000 0.855 32 N CB 0.131 38.632 38.487 0.023 0.000 1.033 32 N HN 0.396 8.787 8.380 0.018 0.000 0.423 33 N N -1.840 116.868 118.700 0.013 0.000 2.120 33 N HA -0.259 4.480 4.740 -0.001 0.000 0.188 33 N C 2.426 177.932 175.510 -0.005 0.000 1.024 33 N CA 3.095 56.146 53.050 0.002 0.000 0.852 33 N CB -1.370 37.118 38.487 0.001 0.000 1.003 33 N HN 0.514 8.901 8.380 0.012 0.000 0.424 34 V N -4.345 115.569 119.914 0.001 0.000 2.453 34 V HA -0.038 4.266 4.120 -0.015 -0.194 0.247 34 V C 2.008 178.092 176.094 -0.015 0.000 1.048 34 V CA 2.401 64.698 62.300 -0.006 0.000 1.049 34 V CB -0.019 31.807 31.823 0.004 0.000 0.672 34 V HN -0.945 7.251 8.190 0.009 0.000 0.457 35 R N -1.500 119.011 120.500 0.019 0.000 2.148 35 R HA -0.217 4.126 4.340 0.006 0.000 0.223 35 R C 2.331 178.568 176.300 -0.106 0.000 1.088 35 R CA 2.786 58.913 56.100 0.045 0.000 0.985 35 R CB -0.273 30.181 30.300 0.257 0.000 0.880 35 R HN -0.012 8.279 8.270 0.035 0.000 0.451 36 R N -0.841 119.626 120.500 -0.054 0.000 2.120 36 R HA -0.250 4.023 4.340 -0.113 0.000 0.234 36 R C 2.024 178.250 176.300 -0.123 0.000 1.123 36 R CA 2.898 58.946 56.100 -0.087 0.000 0.975 36 R CB -1.015 29.267 30.300 -0.031 0.000 0.866 36 R HN 0.730 8.795 8.270 -0.006 0.201 0.446 37 D N 0.419 120.758 120.400 -0.101 0.000 2.178 37 D HA -0.182 4.412 4.640 -0.076 0.000 0.201 37 D C 2.274 178.483 176.300 -0.152 0.000 0.980 37 D CA 3.469 57.411 54.000 -0.095 0.000 0.842 37 D CB -0.310 40.455 40.800 -0.059 0.000 0.948 37 D HN -0.501 7.693 8.370 -0.074 0.132 0.472 38 L N -1.901 119.168 121.223 -0.256 0.000 2.217 38 L HA -0.122 4.065 4.340 -0.255 0.000 0.211 38 L C 2.325 178.822 176.870 -0.621 0.000 1.107 38 L CA 1.853 56.435 54.840 -0.431 0.000 0.783 38 L CB -1.292 40.395 42.059 -0.621 0.000 0.919 38 L HN -0.605 7.391 8.230 -0.226 0.099 0.442 39 D N 0.425 120.486 120.400 -0.565 0.000 2.178 39 D HA -0.231 4.070 4.640 -0.564 0.000 0.202 39 D C 2.019 178.240 176.300 -0.132 0.000 0.974 39 D CA 3.052 56.822 54.000 -0.384 0.000 0.841 39 D CB 0.082 40.761 40.800 -0.201 0.000 0.953 39 D HN 0.266 8.108 8.370 -0.461 0.251 0.478 40 N N -0.182 118.450 118.700 -0.114 0.000 2.216 40 N HA -0.237 4.486 4.740 -0.028 0.000 0.183 40 N C 2.080 177.573 175.510 -0.029 0.000 1.017 40 N CA 2.564 55.584 53.050 -0.050 0.000 0.861 40 N CB -0.069 38.390 38.487 -0.047 0.000 0.986 40 N HN 0.273 8.356 8.380 -0.148 0.208 0.428 41 L N 0.622 121.815 121.223 -0.050 0.000 2.079 41 L HA -0.351 3.987 4.340 -0.004 0.000 0.210 41 L C 1.884 178.797 176.870 0.072 0.000 1.081 41 L CA 3.219 58.057 54.840 -0.003 0.000 0.752 41 L CB -0.195 41.853 42.059 -0.018 0.000 0.896 41 L HN -0.210 7.889 8.230 -0.102 0.070 0.433 42 H N -1.091 117.905 119.070 -0.124 0.000 2.357 42 H HA -0.164 4.356 4.556 -0.059 0.000 0.301 42 H C 2.058 177.360 175.328 -0.044 0.000 1.082 42 H CA 2.664 58.663 56.048 -0.083 0.000 1.342 42 H CB 0.420 30.121 29.762 -0.103 0.000 1.389 42 H HN 0.051 8.136 8.280 0.051 0.225 0.511 43 A N -0.517 122.348 122.820 0.074 0.000 1.855 43 A HA -0.147 4.189 4.320 0.028 0.000 0.213 43 A C 1.938 179.527 177.584 0.009 0.000 1.195 43 A CA 3.079 55.134 52.037 0.030 0.000 0.610 43 A CB -0.184 18.829 19.000 0.022 0.000 0.837 43 A HN 0.038 8.148 8.150 0.069 0.082 0.444 44 C N -2.506 116.798 119.300 0.006 0.000 2.475 44 C HA -0.097 4.362 4.460 -0.002 0.000 0.279 44 C C 2.147 177.134 174.990 -0.005 0.000 1.322 44 C CA 4.007 63.024 59.018 -0.002 0.000 1.734 44 C CB -0.926 26.812 27.740 -0.004 0.000 2.005 44 C HN 0.542 8.665 8.230 0.009 0.112 0.495 45 L N -0.896 120.325 121.223 -0.005 0.000 2.179 45 L HA -0.156 4.179 4.340 -0.009 0.000 0.208 45 L C 1.388 178.244 176.870 -0.023 0.000 1.096 45 L CA 2.133 56.966 54.840 -0.011 0.000 0.779 45 L CB -0.888 41.168 42.059 -0.005 0.000 0.922 45 L HN 0.156 8.276 8.230 0.002 0.111 0.443 46 N N -0.485 118.194 118.700 -0.035 0.000 2.142 46 N HA -0.330 4.380 4.740 -0.050 0.000 0.186 46 N C 1.743 177.238 175.510 -0.026 0.000 1.023 46 N CA 3.384 56.407 53.050 -0.046 0.000 0.852 46 N CB -0.065 38.379 38.487 -0.071 0.000 0.998 46 N HN -0.692 7.669 8.380 -0.031 0.000 0.424 47 K N 0.253 120.643 120.400 -0.017 0.000 2.113 47 K HA -0.367 3.947 4.320 -0.010 0.000 0.208 47 K C 1.629 178.223 176.600 -0.010 0.000 1.047 47 K CA 3.174 59.455 56.287 -0.010 0.000 0.928 47 K CB -0.094 32.402 32.500 -0.006 0.000 0.716 47 K HN 0.248 8.376 8.250 -0.015 0.112 0.446 48 A N -1.660 121.154 122.820 -0.011 0.000 1.933 48 A HA -0.163 4.152 4.320 -0.007 0.000 0.218 48 A C 2.744 180.322 177.584 -0.010 0.000 1.175 48 A CA 2.899 54.931 52.037 -0.009 0.000 0.628 48 A CB -0.665 18.330 19.000 -0.009 0.000 0.814 48 A HN 0.065 7.978 8.150 -0.012 0.230 0.444 49 K N -0.933 119.458 120.400 -0.014 0.000 2.097 49 K HA -0.272 4.041 4.320 -0.011 0.000 0.205 49 K C 2.221 178.814 176.600 -0.011 0.000 1.050 49 K CA 2.960 59.239 56.287 -0.013 0.000 0.938 49 K CB -0.256 32.233 32.500 -0.019 0.000 0.718 49 K HN -0.604 7.519 8.250 -0.017 0.116 0.442 50 L N -1.162 120.054 121.223 -0.011 0.000 2.046 50 L HA -0.350 3.985 4.340 -0.008 0.000 0.208 50 L C 2.102 178.968 176.870 -0.006 0.000 1.077 50 L CA 3.180 58.015 54.840 -0.008 0.000 0.747 50 L CB -0.469 41.585 42.059 -0.008 0.000 0.896 50 L HN 0.083 8.203 8.230 -0.013 0.101 0.432 51 T N -2.194 112.357 114.554 -0.006 0.000 2.821 51 T HA -0.359 3.989 4.350 -0.004 0.000 0.267 51 T C 2.445 177.143 174.700 -0.004 0.000 1.046 51 T CA 3.899 65.997 62.100 -0.004 0.000 1.139 51 T CB 0.028 68.893 68.868 -0.004 0.000 0.871 51 T HN 0.342 8.475 8.240 -0.007 0.103 0.454 52 V N 2.442 122.354 119.914 -0.004 0.000 2.323 52 V HA -0.367 3.751 4.120 -0.003 0.000 0.244 52 V C 2.137 178.230 176.094 -0.003 0.000 1.041 52 V CA 3.421 65.719 62.300 -0.003 0.000 1.025 52 V CB -0.856 30.965 31.823 -0.004 0.000 0.656 52 V HN -0.234 7.952 8.190 -0.005 0.000 0.451 53 G N -0.925 107.872 108.800 -0.004 0.000 2.476 53 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.218 53 G HA3 -0.376 3.582 3.960 -0.004 0.000 0.218 53 G C 1.080 175.979 174.900 -0.001 0.000 1.164 53 G CA 2.281 47.379 45.100 -0.003 0.000 0.768 53 G HN 0.559 8.732 8.290 -0.005 0.114 0.560 54 R N -0.100 120.399 120.500 -0.002 0.000 2.240 54 R HA -0.025 4.315 4.340 0.000 0.000 0.203 54 R C 2.511 178.811 176.300 -0.000 0.000 1.011 54 R CA 1.459 57.559 56.100 -0.001 0.000 1.007 54 R CB -0.184 30.115 30.300 -0.001 0.000 0.911 54 R HN -0.370 7.898 8.270 -0.003 0.000 0.468 55 M N 1.780 121.380 119.600 -0.000 0.000 2.175 55 M HA -0.256 4.223 4.480 -0.000 0.000 0.264 55 M C 1.226 177.527 176.300 0.001 0.000 1.063 55 M CA 2.020 57.320 55.300 -0.000 0.000 1.119 55 M CB -0.698 31.901 32.600 -0.001 0.000 1.377 55 M HN -0.082 7.981 8.290 -0.001 0.226 0.415 56 V N -0.482 119.433 119.914 0.002 0.000 2.407 56 V HA -0.509 3.614 4.120 0.005 0.000 0.248 56 V C 1.952 178.048 176.094 0.005 0.000 1.055 56 V CA 4.806 67.108 62.300 0.004 0.000 1.049 56 V CB -0.731 31.094 31.823 0.004 0.000 0.662 56 V HN 0.336 8.527 8.190 0.001 0.000 0.455 57 T N 1.343 115.899 114.554 0.003 0.000 2.788 57 T HA -0.403 3.950 4.350 0.005 0.000 0.268 57 T C 1.995 176.698 174.700 0.005 0.000 1.044 57 T CA 4.565 66.667 62.100 0.004 0.000 1.139 57 T CB -0.633 68.237 68.868 0.002 0.000 0.867 57 T HN -0.368 7.776 8.240 0.002 0.097 0.454 58 S N 1.607 117.309 115.700 0.004 0.000 2.382 58 S HA -0.215 4.424 4.470 0.003 -0.166 0.228 58 S C 2.172 176.775 174.600 0.005 0.000 1.027 58 S CA 2.564 60.766 58.200 0.003 0.000 0.991 58 S CB -0.297 62.904 63.200 0.001 0.000 0.823 58 S HN -0.108 8.001 8.310 0.003 0.203 0.469 59 L N 0.028 121.255 121.223 0.007 0.000 2.156 59 L HA -0.144 4.202 4.340 0.010 0.000 0.208 59 L C 1.670 178.549 176.870 0.016 0.000 1.095 59 L CA 2.599 57.445 54.840 0.011 0.000 0.770 59 L CB 0.309 42.375 42.059 0.012 0.000 0.914 59 L HN -0.585 7.560 8.230 0.006 0.088 0.439 60 L N -4.884 116.347 121.223 0.013 0.000 2.554 60 L HA -0.182 4.168 4.340 0.017 0.000 0.226 60 L C 0.433 177.310 176.870 0.012 0.000 1.137 60 L CA 1.055 55.904 54.840 0.013 0.000 0.863 60 L CB -0.113 41.952 42.059 0.010 0.000 0.985 60 L HN -0.405 7.680 8.230 0.010 0.151 0.451 61 E N -3.928 116.278 120.200 0.011 0.000 2.394 61 E HA 0.005 4.361 4.350 0.009 0.000 0.191 61 E C -0.698 175.909 176.600 0.012 0.000 1.044 61 E CA -0.527 55.878 56.400 0.010 0.000 0.939 61 E CB -0.496 29.208 29.700 0.007 0.000 1.089 61 E HN -0.448 7.856 8.360 0.010 0.062 0.456 62 K N -2.800 117.610 120.400 0.017 0.000 2.619 62 K HA 0.458 4.789 4.320 0.018 0.000 0.251 62 K C -2.510 174.109 176.600 0.032 0.000 0.987 62 K CA -3.142 53.157 56.287 0.021 0.000 0.844 62 K CB 0.494 33.005 32.500 0.019 0.000 1.237 62 K HN -0.797 7.368 8.250 0.019 0.097 0.447 63 P HA -0.233 4.204 4.420 0.028 0.000 0.215 63 P C 1.204 178.540 177.300 0.060 0.000 1.153 63 P CA 2.248 65.369 63.100 0.035 0.000 0.853 63 P CB 0.117 31.832 31.700 0.026 0.000 0.788 64 S N -1.356 114.393 115.700 0.081 0.000 2.356 64 S HA -0.230 4.339 4.470 0.165 0.000 0.223 64 S C 2.052 176.788 174.600 0.226 0.000 1.032 64 S CA 3.237 61.531 58.200 0.157 0.000 1.005 64 S CB -0.746 62.535 63.200 0.134 0.000 0.867 64 S HN -0.002 8.346 8.310 0.062 0.000 0.449 65 V N 2.676 122.665 119.914 0.125 0.000 2.287 65 V HA -0.384 3.799 4.120 0.106 0.000 0.248 65 V C 1.705 177.870 176.094 0.118 0.000 1.053 65 V CA 3.786 66.148 62.300 0.104 0.000 1.027 65 V CB -0.356 31.494 31.823 0.044 0.000 0.646 65 V HN -0.227 8.012 8.190 0.082 0.000 0.447 66 V N -0.314 119.648 119.914 0.080 0.000 2.255 66 V HA -0.558 3.592 4.120 0.049 0.000 0.247 66 V C 1.925 178.052 176.094 0.056 0.000 1.051 66 V CA 3.965 66.299 62.300 0.056 0.000 1.018 66 V CB -1.320 30.523 31.823 0.033 0.000 0.641 66 V HN -0.168 8.062 8.190 0.067 0.000 0.445 67 A N -0.287 122.563 122.820 0.050 0.000 1.940 67 A HA -0.226 4.310 4.320 -0.032 -0.235 0.219 67 A C 2.483 180.031 177.584 -0.061 0.000 1.176 67 A CA 2.774 54.797 52.037 -0.023 0.000 0.631 67 A CB -0.623 18.337 19.000 -0.067 0.000 0.814 67 A HN 0.296 8.378 8.150 0.066 0.108 0.446 68 Y N -1.868 118.431 120.300 -0.001 0.000 2.242 68 Y HA -0.370 4.179 4.550 -0.001 0.000 0.291 68 Y C 2.505 178.405 175.900 -0.001 0.000 1.137 68 Y CA 4.058 62.157 58.100 -0.001 0.000 1.181 68 Y CB -0.012 38.448 38.460 -0.001 0.000 0.989 68 Y HN -0.561 7.869 8.280 0.268 0.010 0.527 69 L N -2.277 119.029 121.223 0.137 0.000 2.017 69 L HA -0.426 3.963 4.340 0.083 0.000 0.208 69 L C 2.281 179.173 176.870 0.038 0.000 1.073 69 L CA 2.930 57.816 54.840 0.076 0.000 0.745 69 L CB -0.373 41.720 42.059 0.056 0.000 0.894 69 L HN -0.574 7.660 8.230 0.148 0.085 0.432 70 E N -2.671 117.539 120.200 0.017 0.000 2.216 70 E HA -0.206 4.145 4.350 0.002 0.000 0.192 70 E C 1.272 177.859 176.600 -0.021 0.000 0.988 70 E CA 0.955 57.352 56.400 -0.003 0.000 0.834 70 E CB 0.205 29.898 29.700 -0.010 0.000 0.772 70 E HN -0.291 8.081 8.360 0.021 0.000 0.479 71 G N -0.614 108.159 108.800 -0.045 0.000 2.164 71 G HA2 -0.383 3.515 3.960 -0.104 0.000 0.212 71 G HA3 -0.383 3.549 3.960 -0.048 0.000 0.212 71 G C -0.372 174.460 174.900 -0.114 0.000 1.031 71 G CA 0.103 45.156 45.100 -0.079 0.000 0.730 71 G HN -0.061 7.993 8.290 -0.043 0.210 0.501 72 K N 0.000 120.319 120.400 -0.136 0.000 0.000 72 K HA 0.000 4.263 4.320 -0.094 0.000 0.000 72 K CA 0.000 56.213 56.287 -0.123 0.000 0.000 72 K CB 0.000 32.450 32.500 -0.084 0.000 0.000 72 K HN 0.000 8.059 8.250 -0.135 0.110 0.000