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 2jo0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSPTSILDIR QGPKEPFRDY VDRFYKTLRA EQASQEVKNA MTETLLVQNA DATA SEQUENCE NPDCKTILKA LGPAATLEEM MTACQGVGGP GHKARVL 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 4.464 4.480 -0.026 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 S N -0.331 115.357 115.700 -0.021 0.000 2.387 2 S HA 0.050 4.504 4.470 -0.027 0.000 0.221 2 S C -0.821 173.765 174.600 -0.022 0.000 1.041 2 S CA 0.984 59.171 58.200 -0.022 0.000 0.959 2 S CB -0.986 62.203 63.200 -0.018 0.000 0.843 2 S HN -0.174 8.126 8.310 -0.017 0.000 0.488 3 P HA 0.157 4.567 4.420 -0.017 0.000 0.230 3 P C -1.761 175.530 177.300 -0.016 0.000 1.791 3 P CA -0.050 63.041 63.100 -0.015 0.000 1.020 3 P CB -1.352 30.341 31.700 -0.010 0.000 1.977 4 T N 2.911 117.451 114.554 -0.024 0.000 3.829 4 T HA 0.239 4.756 4.350 -0.019 -0.179 0.332 4 T C -2.048 172.625 174.700 -0.045 0.000 0.845 4 T CA -0.001 62.081 62.100 -0.029 0.000 1.010 4 T CB 2.394 71.243 68.868 -0.031 0.000 1.051 4 T HN -0.327 7.854 8.240 -0.028 0.042 0.465 5 S N 4.628 120.304 115.700 -0.041 0.000 2.599 5 S HA 0.286 4.704 4.470 -0.086 0.000 0.294 5 S C 0.214 174.784 174.600 -0.050 0.000 1.094 5 S CA -1.656 56.508 58.200 -0.060 0.000 0.931 5 S CB 3.249 66.419 63.200 -0.050 0.000 1.093 5 S HN 0.138 9.004 8.310 -0.025 -0.571 0.488 6 I N 4.457 124.975 120.570 -0.086 0.000 2.074 6 I HA -0.391 3.788 4.170 0.015 0.000 0.238 6 I C 0.538 176.690 176.117 0.058 0.000 1.037 6 I CA 2.907 64.194 61.300 -0.021 0.000 1.301 6 I CB 0.214 38.142 38.000 -0.120 0.000 1.016 6 I HN 0.677 8.801 8.210 -0.143 0.000 0.400 7 L N -8.316 112.925 121.223 0.029 0.000 2.642 7 L HA -0.176 4.206 4.340 0.070 0.000 0.236 7 L C 0.286 177.177 176.870 0.036 0.000 1.169 7 L CA 1.075 55.941 54.840 0.042 0.000 0.851 7 L CB -1.885 40.187 42.059 0.023 0.000 0.968 7 L HN 0.026 8.252 8.230 -0.007 0.000 0.453 8 D N -2.618 117.802 120.400 0.032 0.000 2.473 8 D HA -0.060 4.597 4.640 0.030 0.000 0.230 8 D C 1.351 177.680 176.300 0.048 0.000 1.097 8 D CA 1.129 55.147 54.000 0.030 0.000 0.861 8 D CB 1.759 42.566 40.800 0.012 0.000 1.114 8 D HN -0.354 7.803 8.370 0.030 0.231 0.500 9 I N -4.173 116.438 120.570 0.068 0.000 3.812 9 I HA 0.349 4.577 4.170 0.096 0.000 0.320 9 I C 1.263 177.510 176.117 0.216 0.000 1.276 9 I CA 0.188 61.556 61.300 0.114 0.000 1.164 9 I CB 0.316 38.361 38.000 0.075 0.000 1.009 9 I HN -0.192 7.954 8.210 0.055 0.097 0.431 10 R N 0.911 121.515 120.500 0.173 0.000 2.369 10 R HA -0.069 4.447 4.340 0.295 0.000 0.200 10 R C 0.188 176.536 176.300 0.079 0.000 1.046 10 R CA -0.482 55.722 56.100 0.173 0.000 1.057 10 R CB -2.448 27.920 30.300 0.113 0.000 0.888 10 R HN 0.022 8.264 8.270 0.121 0.102 0.474 11 Q N 0.645 120.489 119.800 0.073 0.000 2.277 11 Q HA -0.409 3.948 4.340 0.028 0.000 0.222 11 Q C 0.449 176.430 176.000 -0.031 0.000 1.083 11 Q CA 2.331 58.145 55.803 0.018 0.000 0.964 11 Q CB -0.140 28.613 28.738 0.026 0.000 1.088 11 Q HN -0.176 8.035 8.270 0.130 0.138 0.477 12 G N -4.719 104.022 108.800 -0.099 0.000 3.813 12 G HA2 0.063 4.030 3.960 -0.091 0.000 0.234 12 G HA3 0.063 3.978 3.960 -0.074 0.000 0.234 12 G C -1.936 172.849 174.900 -0.192 0.000 3.831 12 G CA -0.458 44.575 45.100 -0.111 0.000 0.585 12 G HN 0.099 8.272 8.290 -0.155 0.024 0.267 13 P HA 0.030 4.141 4.420 -0.514 0.000 0.299 13 P C -0.617 176.513 177.300 -0.284 0.000 1.515 13 P CA -0.518 62.252 63.100 -0.550 0.000 0.770 13 P CB -1.245 29.693 31.700 -1.269 0.000 1.614 14 K N -1.785 118.530 120.400 -0.141 0.000 2.189 14 K HA -0.411 3.904 4.320 -0.009 0.000 0.207 14 K C 0.867 177.515 176.600 0.081 0.000 1.046 14 K CA 2.769 59.040 56.287 -0.026 0.000 0.928 14 K CB 0.132 32.619 32.500 -0.022 0.000 0.720 14 K HN 0.082 8.117 8.250 -0.146 0.128 0.458 15 E N -8.716 111.520 120.200 0.061 0.000 2.568 15 E HA 0.301 4.757 4.350 0.178 0.000 0.220 15 E C -1.978 174.718 176.600 0.161 0.000 0.869 15 E CA -0.120 56.351 56.400 0.119 0.000 1.268 15 E CB -1.394 28.327 29.700 0.035 0.000 1.252 15 E HN 0.087 8.409 8.360 -0.019 0.027 0.606 16 P HA 0.311 4.803 4.420 0.121 0.000 0.212 16 P C -1.183 176.236 177.300 0.199 0.000 1.816 16 P CA -1.218 61.956 63.100 0.123 0.000 0.944 16 P CB -1.850 29.892 31.700 0.070 0.000 1.896 17 F N 2.088 122.053 119.950 0.026 0.000 2.021 17 F HA -0.552 3.998 4.527 0.038 0.000 0.297 17 F C 1.610 177.466 175.800 0.092 0.000 1.152 17 F CA 5.204 63.230 58.000 0.044 0.000 1.201 17 F CB -0.298 38.713 39.000 0.019 0.000 0.951 17 F HN -0.216 8.260 8.300 0.438 0.087 0.504 18 R N -1.331 119.314 120.500 0.241 0.000 2.092 18 R HA -0.286 4.137 4.340 0.138 0.000 0.231 18 R C 1.551 177.929 176.300 0.130 0.000 1.119 18 R CA 3.262 59.454 56.100 0.154 0.000 0.970 18 R CB -1.500 28.878 30.300 0.130 0.000 0.864 18 R HN 0.388 8.811 8.270 0.255 0.000 0.440 19 D N -0.953 119.533 120.400 0.144 0.000 2.221 19 D HA -0.262 4.437 4.640 0.098 0.000 0.204 19 D C 0.832 177.233 176.300 0.169 0.000 0.982 19 D CA 3.350 57.430 54.000 0.133 0.000 0.857 19 D CB -0.377 40.501 40.800 0.131 0.000 0.934 19 D HN -0.175 8.287 8.370 0.153 0.000 0.475 20 Y N -2.142 118.184 120.300 0.042 0.000 2.589 20 Y HA 0.087 4.670 4.550 0.055 0.000 0.271 20 Y C 0.682 176.625 175.900 0.071 0.000 1.107 20 Y CA 1.544 59.670 58.100 0.043 0.000 1.273 20 Y CB 2.209 40.679 38.460 0.016 0.000 1.266 20 Y HN -0.604 7.763 8.280 0.245 0.059 0.504 21 V N 1.865 121.903 119.914 0.207 0.000 2.407 21 V HA -0.594 3.692 4.120 0.276 0.000 0.248 21 V C 0.956 177.192 176.094 0.236 0.000 1.055 21 V CA 4.622 67.043 62.300 0.202 0.000 1.049 21 V CB 0.101 31.971 31.823 0.079 0.000 0.662 21 V HN 0.383 8.574 8.190 0.176 0.104 0.455 22 D N -1.165 119.306 120.400 0.119 0.000 2.117 22 D HA -0.260 4.434 4.640 0.089 0.000 0.197 22 D C 2.348 178.673 176.300 0.040 0.000 0.987 22 D CA 3.794 57.839 54.000 0.076 0.000 0.829 22 D CB -0.464 40.359 40.800 0.039 0.000 0.961 22 D HN -0.586 7.843 8.370 0.100 0.000 0.460 23 R N -1.129 119.353 120.500 -0.030 0.000 2.073 23 R HA -0.248 4.031 4.340 -0.103 0.000 0.234 23 R C 2.319 178.522 176.300 -0.162 0.000 1.134 23 R CA 2.020 58.038 56.100 -0.138 0.000 0.952 23 R CB -1.048 29.096 30.300 -0.261 0.000 0.850 23 R HN -0.100 8.145 8.270 -0.022 0.012 0.433 24 F N 2.537 122.325 119.950 -0.270 0.000 2.031 24 F HA -0.361 4.016 4.527 -0.250 0.000 0.295 24 F C 1.718 177.481 175.800 -0.062 0.000 1.133 24 F CA 3.677 61.564 58.000 -0.188 0.000 1.188 24 F CB 0.084 39.039 39.000 -0.075 0.000 0.974 24 F HN 0.152 8.265 8.300 -0.006 0.183 0.473 25 Y N -2.205 118.018 120.300 -0.129 0.000 2.274 25 Y HA -0.545 3.736 4.550 -0.448 0.000 0.290 25 Y C 2.134 177.916 175.900 -0.196 0.000 1.145 25 Y CA 4.081 62.066 58.100 -0.191 0.000 1.203 25 Y CB -0.098 38.401 38.460 0.066 0.000 0.984 25 Y HN 0.293 8.898 8.280 0.542 0.000 0.533 26 K N -0.415 119.992 120.400 0.012 0.000 2.160 26 K HA -0.295 4.018 4.320 -0.012 0.000 0.206 26 K C 0.811 177.355 176.600 -0.093 0.000 1.047 26 K CA 2.997 59.261 56.287 -0.038 0.000 0.930 26 K CB -0.401 32.075 32.500 -0.039 0.000 0.720 26 K HN -0.296 7.984 8.250 0.051 0.000 0.450 27 T N -2.302 112.149 114.554 -0.172 0.000 2.988 27 T HA -0.037 4.236 4.350 -0.128 0.000 0.240 27 T C 2.007 176.571 174.700 -0.226 0.000 1.014 27 T CA 1.633 63.623 62.100 -0.183 0.000 1.155 27 T CB 0.946 69.698 68.868 -0.194 0.000 0.872 27 T HN -0.572 7.511 8.240 -0.225 0.021 0.440 28 L N 3.574 124.559 121.223 -0.397 0.000 2.129 28 L HA -0.258 3.861 4.340 -0.367 0.000 0.212 28 L C 1.778 178.498 176.870 -0.250 0.000 1.087 28 L CA 3.009 57.573 54.840 -0.459 0.000 0.757 28 L CB -0.389 41.049 42.059 -1.035 0.000 0.896 28 L HN 0.308 8.219 8.230 -0.532 0.000 0.434 29 R N -1.392 119.022 120.500 -0.144 0.000 2.495 29 R HA -0.338 4.026 4.340 0.041 0.000 0.229 29 R C 1.129 177.415 176.300 -0.023 0.000 1.179 29 R CA 1.702 57.792 56.100 -0.015 0.000 1.105 29 R CB -2.294 28.027 30.300 0.035 0.000 0.809 29 R HN 0.048 8.195 8.270 -0.167 0.022 0.495 30 A N -1.016 121.773 122.820 -0.052 0.000 2.067 30 A HA -0.053 4.254 4.320 -0.023 0.000 0.217 30 A C 1.194 178.764 177.584 -0.023 0.000 1.156 30 A CA 1.923 53.939 52.037 -0.035 0.000 0.683 30 A CB -0.253 18.720 19.000 -0.044 0.000 0.808 30 A HN 0.206 8.186 8.150 -0.086 0.118 0.455 31 E N -4.522 115.660 120.200 -0.029 0.000 2.290 31 E HA 0.040 4.384 4.350 -0.009 0.000 0.197 31 E C -0.341 176.267 176.600 0.014 0.000 0.948 31 E CA 0.523 56.914 56.400 -0.014 0.000 0.895 31 E CB 1.386 31.068 29.700 -0.031 0.000 0.865 31 E HN -0.483 7.826 8.360 -0.056 0.018 0.486 32 Q N -3.779 116.042 119.800 0.035 0.000 2.781 32 Q HA 0.249 4.638 4.340 0.082 0.000 0.316 32 Q C -0.556 175.555 176.000 0.186 0.000 0.768 32 Q CA -1.179 54.684 55.803 0.100 0.000 1.035 32 Q CB -0.021 28.784 28.738 0.111 0.000 1.466 32 Q HN -0.302 7.976 8.270 0.014 0.000 0.379 33 A N 2.176 125.068 122.820 0.120 0.000 1.892 33 A HA -0.322 4.096 4.320 0.162 0.000 0.218 33 A C 1.454 179.088 177.584 0.084 0.000 1.188 33 A CA 2.551 54.657 52.037 0.114 0.000 0.631 33 A CB -0.421 18.609 19.000 0.049 0.000 0.822 33 A HN 0.280 8.473 8.150 0.071 0.000 0.447 34 S N -1.537 114.202 115.700 0.065 0.000 2.795 34 S HA -0.245 4.230 4.470 0.008 0.000 0.236 34 S C -0.286 174.323 174.600 0.014 0.000 0.973 34 S CA -0.331 57.887 58.200 0.030 0.000 0.982 34 S CB -1.059 62.160 63.200 0.033 0.000 0.786 34 S HN -0.145 8.205 8.310 0.067 0.000 0.538 35 Q N -1.357 118.441 119.800 -0.003 0.000 2.408 35 Q HA -0.468 3.839 4.340 -0.055 0.000 0.290 35 Q C -1.435 174.594 176.000 0.048 0.000 1.221 35 Q CA 0.430 56.209 55.803 -0.039 0.000 0.895 35 Q CB -1.341 27.314 28.738 -0.138 0.000 1.241 35 Q HN -0.375 7.785 8.270 -0.008 0.105 0.494 36 E N -1.574 118.683 120.200 0.094 0.000 2.417 36 E HA -0.185 4.196 4.350 0.052 0.000 0.261 36 E C 0.852 177.503 176.600 0.084 0.000 1.000 36 E CA 0.128 56.574 56.400 0.077 0.000 0.919 36 E CB 0.583 30.330 29.700 0.079 0.000 0.955 36 E HN -0.344 8.079 8.360 0.129 0.014 0.455 37 V N 7.759 127.708 119.914 0.059 0.000 2.546 37 V HA -0.345 3.813 4.120 0.062 0.000 0.254 37 V C 0.233 176.363 176.094 0.061 0.000 1.076 37 V CA 2.422 64.755 62.300 0.056 0.000 1.087 37 V CB 0.309 32.155 31.823 0.039 0.000 0.674 37 V HN 0.448 8.665 8.190 0.046 0.000 0.470 38 K N -1.289 119.146 120.400 0.058 0.000 2.611 38 K HA -0.107 4.241 4.320 0.047 0.000 0.193 38 K C 0.830 177.469 176.600 0.066 0.000 1.026 38 K CA 0.315 56.635 56.287 0.054 0.000 1.063 38 K CB -0.911 31.615 32.500 0.043 0.000 0.839 38 K HN 0.073 8.313 8.250 0.057 0.044 0.505 39 N N 1.558 120.314 118.700 0.094 0.000 2.734 39 N HA -0.250 4.702 4.740 0.104 -0.149 0.201 39 N C -1.810 173.742 175.510 0.069 0.000 1.458 39 N CA 1.267 54.385 53.050 0.112 0.000 0.931 39 N CB -1.204 37.409 38.487 0.211 0.000 1.119 39 N HN 0.106 8.445 8.380 0.103 0.103 0.454 40 A N -3.038 119.812 122.820 0.051 0.000 3.106 40 A HA 0.321 4.655 4.320 0.023 0.000 0.306 40 A C -1.066 176.533 177.584 0.025 0.000 1.192 40 A CA 0.002 52.058 52.037 0.032 0.000 0.994 40 A CB 0.018 19.038 19.000 0.035 0.000 1.107 40 A HN -0.198 7.848 8.150 0.052 0.135 0.585 41 M N -2.589 117.026 119.600 0.025 0.000 2.069 41 M HA 0.063 4.554 4.480 0.018 0.000 0.208 41 M C 0.217 176.528 176.300 0.020 0.000 1.459 41 M CA 0.778 56.091 55.300 0.022 0.000 0.992 41 M CB 1.917 34.532 32.600 0.026 0.000 1.566 41 M HN -0.282 7.957 8.290 0.029 0.068 0.571 42 T N -0.395 114.173 114.554 0.024 0.000 2.771 42 T HA 0.081 4.445 4.350 0.022 0.000 0.290 42 T C 0.642 175.361 174.700 0.032 0.000 1.005 42 T CA -0.924 61.192 62.100 0.028 0.000 0.944 42 T CB 1.548 70.434 68.868 0.030 0.000 1.147 42 T HN -0.229 8.028 8.240 0.029 0.000 0.534 43 E N -1.937 118.297 120.200 0.058 0.000 2.393 43 E HA -0.310 4.058 4.350 0.030 0.000 0.201 43 E C 0.002 176.619 176.600 0.029 0.000 1.025 43 E CA 1.345 57.790 56.400 0.076 0.000 0.856 43 E CB -0.622 29.163 29.700 0.142 0.000 0.771 43 E HN 0.276 8.671 8.360 0.059 0.000 0.526 44 T N 0.264 114.840 114.554 0.038 0.000 2.800 44 T HA -0.215 3.559 4.350 -0.960 0.000 0.283 44 T C -0.543 173.957 174.700 -0.334 0.000 0.999 44 T CA 1.568 63.492 62.100 -0.292 0.000 1.176 44 T CB 0.152 68.952 68.868 -0.114 0.000 0.973 44 T HN -0.383 7.807 8.240 0.098 0.108 0.519 45 L N 2.840 123.723 121.223 -0.566 0.000 3.229 45 L HA 0.572 4.808 4.340 -0.174 0.000 0.286 45 L C -1.755 174.861 176.870 -0.423 0.000 1.239 45 L CA -1.125 53.506 54.840 -0.347 0.000 1.035 45 L CB 0.734 42.611 42.059 -0.304 0.000 1.408 45 L HN -0.061 7.564 8.230 -1.009 0.000 0.593 46 L N -9.440 111.489 121.223 -0.490 0.000 3.064 46 L HA 0.417 4.437 4.340 -0.534 0.000 0.282 46 L C -2.807 174.040 176.870 -0.039 0.000 1.045 46 L CA -0.894 53.547 54.840 -0.665 0.000 0.986 46 L CB 0.978 42.158 42.059 -1.466 0.000 1.571 46 L HN -0.961 7.047 8.230 -0.370 0.000 0.377 47 V N -1.594 118.357 119.914 0.061 0.000 2.808 47 V HA 0.271 4.503 4.120 0.187 0.000 0.308 47 V C -1.153 174.941 176.094 -0.001 0.000 1.099 47 V CA -1.339 61.027 62.300 0.110 0.000 0.920 47 V CB 3.841 35.726 31.823 0.104 0.000 1.014 47 V HN 0.210 8.376 8.190 -0.041 0.000 0.425 48 Q N 6.158 125.831 119.800 -0.212 0.000 2.436 48 Q HA -0.332 3.986 4.340 -0.038 0.000 0.326 48 Q C 1.419 177.396 176.000 -0.039 0.000 1.079 48 Q CA 2.102 57.820 55.803 -0.142 0.000 1.049 48 Q CB -0.823 27.749 28.738 -0.277 0.000 1.047 48 Q HN 0.231 8.150 8.270 -0.585 0.000 0.386 49 N N 4.445 123.154 118.700 0.016 0.000 2.866 49 N HA -0.614 4.162 4.740 0.060 0.000 0.228 49 N C -0.696 174.861 175.510 0.079 0.000 0.811 49 N CA 2.374 55.450 53.050 0.045 0.000 1.212 49 N CB 0.170 38.669 38.487 0.021 0.000 0.982 49 N HN 0.733 9.464 8.380 0.025 -0.336 0.623 50 A N -4.117 118.752 122.820 0.083 0.000 6.596 50 A HA -0.419 3.953 4.320 0.086 0.000 0.279 50 A C -0.794 176.831 177.584 0.068 0.000 2.046 50 A CA 1.704 53.807 52.037 0.110 0.000 0.800 50 A CB -0.542 18.604 19.000 0.242 0.000 1.077 50 A HN 0.069 8.088 8.150 0.046 0.158 0.403 51 N N -2.365 116.367 118.700 0.054 0.000 2.518 51 N HA 0.412 5.165 4.740 0.022 0.000 0.284 51 N C -0.711 174.805 175.510 0.011 0.000 1.230 51 N CA -2.666 50.399 53.050 0.024 0.000 0.941 51 N CB -0.916 37.579 38.487 0.013 0.000 1.219 51 N HN 0.174 8.594 8.380 0.066 0.000 0.560 52 P HA -0.153 4.263 4.420 -0.007 0.000 0.225 52 P C 0.740 178.019 177.300 -0.035 0.000 1.156 52 P CA 2.390 65.482 63.100 -0.013 0.000 0.787 52 P CB 0.400 32.093 31.700 -0.011 0.000 0.802 53 D N 0.377 120.753 120.400 -0.041 0.000 2.106 53 D HA -0.336 4.262 4.640 -0.069 0.000 0.194 53 D C 1.386 177.629 176.300 -0.095 0.000 0.988 53 D CA 3.734 57.695 54.000 -0.064 0.000 0.845 53 D CB -0.336 40.430 40.800 -0.057 0.000 0.990 53 D HN -0.365 8.027 8.370 -0.029 -0.039 0.448 54 C N 0.082 119.326 119.300 -0.093 0.000 2.385 54 C HA -0.506 3.844 4.460 -0.183 0.000 0.275 54 C C 1.810 176.631 174.990 -0.282 0.000 1.207 54 C CA 3.905 62.824 59.018 -0.164 0.000 1.760 54 C CB -0.071 27.626 27.740 -0.072 0.000 2.051 54 C HN -0.572 7.838 8.230 -0.057 -0.214 0.467 55 K N -1.240 119.058 120.400 -0.171 0.000 2.001 55 K HA -0.388 3.782 4.320 -0.250 0.000 0.214 55 K C 2.559 179.056 176.600 -0.172 0.000 1.050 55 K CA 3.886 60.078 56.287 -0.158 0.000 0.934 55 K CB -0.408 32.078 32.500 -0.024 0.000 0.718 55 K HN -0.559 7.643 8.250 -0.080 0.000 0.443 56 T N 0.012 114.497 114.554 -0.116 0.000 2.962 56 T HA -0.292 4.015 4.350 -0.073 0.000 0.270 56 T C 1.455 176.087 174.700 -0.114 0.000 1.088 56 T CA 3.619 65.664 62.100 -0.091 0.000 1.127 56 T CB -0.096 68.734 68.868 -0.063 0.000 0.883 56 T HN -0.585 7.598 8.240 -0.096 0.000 0.493 57 I N -0.710 119.766 120.570 -0.158 0.000 2.368 57 I HA -0.171 3.935 4.170 -0.108 0.000 0.238 57 I C 1.489 177.491 176.117 -0.191 0.000 1.076 57 I CA 3.247 64.456 61.300 -0.151 0.000 1.397 57 I CB 0.569 38.479 38.000 -0.149 0.000 1.141 57 I HN -0.610 7.342 8.210 -0.180 0.150 0.430 58 L N -1.640 119.388 121.223 -0.324 0.000 2.362 58 L HA -0.308 3.945 4.340 -0.227 -0.049 0.219 58 L C 1.502 178.208 176.870 -0.273 0.000 1.134 58 L CA 2.808 57.425 54.840 -0.372 0.000 0.807 58 L CB -0.941 40.672 42.059 -0.744 0.000 0.927 58 L HN -0.028 7.964 8.230 -0.397 0.000 0.447 59 K N -2.612 117.642 120.400 -0.243 0.000 2.242 59 K HA -0.339 3.938 4.320 -0.071 0.000 0.206 59 K C 0.797 177.358 176.600 -0.065 0.000 1.045 59 K CA 2.561 58.782 56.287 -0.110 0.000 0.930 59 K CB -0.090 32.361 32.500 -0.082 0.000 0.726 59 K HN -0.596 7.442 8.250 -0.312 0.025 0.462 60 A N -4.444 118.332 122.820 -0.073 0.000 2.211 60 A HA 0.056 4.356 4.320 -0.034 0.000 0.208 60 A C 0.204 177.760 177.584 -0.046 0.000 1.250 60 A CA 0.391 52.400 52.037 -0.047 0.000 0.935 60 A CB 1.723 20.701 19.000 -0.037 0.000 0.982 60 A HN -0.204 7.747 8.150 -0.101 0.138 0.490 61 L N 1.246 122.427 121.223 -0.069 0.000 2.796 61 L HA 0.112 4.430 4.340 -0.036 0.000 0.235 61 L C -1.438 175.406 176.870 -0.043 0.000 1.344 61 L CA -0.934 53.872 54.840 -0.056 0.000 1.245 61 L CB -0.498 41.522 42.059 -0.066 0.000 1.556 61 L HN -0.546 7.513 8.230 -0.103 0.109 0.423 62 G N -0.983 107.804 108.800 -0.022 0.000 4.294 62 G HA2 0.413 4.381 3.960 0.013 0.000 0.301 62 G HA3 0.413 4.379 3.960 0.009 0.000 0.301 62 G C -0.826 174.073 174.900 -0.002 0.000 1.321 62 G CA -0.804 44.297 45.100 0.001 0.000 1.190 62 G HN -0.534 7.659 8.290 -0.025 0.082 0.600 63 P HA 0.035 4.451 4.420 -0.005 0.000 0.254 63 P C -0.679 176.620 177.300 -0.002 0.000 1.631 63 P CA -0.991 62.106 63.100 -0.004 0.000 0.861 63 P CB -1.509 30.188 31.700 -0.005 0.000 1.663 64 A N -2.888 119.932 122.820 -0.001 0.000 3.100 64 A HA -0.360 3.959 4.320 -0.002 0.000 0.268 64 A C -0.721 176.864 177.584 0.001 0.000 1.227 64 A CA 1.742 53.778 52.037 -0.001 0.000 0.967 64 A CB -1.221 17.776 19.000 -0.004 0.000 1.066 64 A HN 0.136 8.154 8.150 -0.000 0.132 0.787 65 A N -3.938 118.884 122.820 0.004 0.000 1.808 65 A HA 0.204 4.527 4.320 0.006 0.000 0.190 65 A C 1.484 179.074 177.584 0.009 0.000 1.822 65 A CA 0.667 52.708 52.037 0.005 0.000 1.090 65 A CB 0.326 19.329 19.000 0.004 0.000 1.004 65 A HN -0.229 7.821 8.150 0.003 0.102 0.602 66 T N 2.657 117.215 114.554 0.007 0.000 2.918 66 T HA -0.337 4.019 4.350 0.009 0.000 0.271 66 T C 1.636 176.342 174.700 0.011 0.000 1.104 66 T CA 3.670 65.774 62.100 0.007 0.000 1.114 66 T CB -0.645 68.225 68.868 0.002 0.000 0.855 66 T HN 0.190 8.433 8.240 0.004 0.000 0.518 67 L N 2.551 123.785 121.223 0.019 0.000 2.013 67 L HA -0.442 3.917 4.340 0.032 0.000 0.212 67 L C 1.516 178.419 176.870 0.055 0.000 1.073 67 L CA 3.208 58.074 54.840 0.043 0.000 0.753 67 L CB -0.335 41.763 42.059 0.065 0.000 0.890 67 L HN -0.051 8.119 8.230 0.016 0.070 0.432 68 E N -4.148 116.074 120.200 0.038 0.000 2.171 68 E HA -0.391 3.983 4.350 0.040 0.000 0.197 68 E C 1.841 178.463 176.600 0.038 0.000 0.997 68 E CA 2.851 59.272 56.400 0.035 0.000 0.810 68 E CB -0.423 29.290 29.700 0.022 0.000 0.738 68 E HN -0.221 8.155 8.360 0.028 0.000 0.467 69 E N -2.769 117.449 120.200 0.030 0.000 2.051 69 E HA -0.182 4.186 4.350 0.029 0.000 0.189 69 E C 2.102 178.720 176.600 0.030 0.000 0.979 69 E CA 2.186 58.602 56.400 0.027 0.000 0.803 69 E CB -0.148 29.562 29.700 0.017 0.000 0.761 69 E HN -0.776 7.576 8.360 0.025 0.024 0.451 70 M N -0.266 119.349 119.600 0.024 0.000 2.213 70 M HA -0.316 4.157 4.480 -0.012 0.000 0.263 70 M C 2.191 178.517 176.300 0.043 0.000 1.062 70 M CA 2.331 57.635 55.300 0.005 0.000 1.105 70 M CB -0.488 32.094 32.600 -0.030 0.000 1.385 70 M HN -0.646 7.579 8.290 0.023 0.080 0.417 71 M N -1.110 118.559 119.600 0.116 0.000 2.108 71 M HA -0.340 4.374 4.480 0.390 0.000 0.257 71 M C 1.031 177.427 176.300 0.160 0.000 1.071 71 M CA 3.894 59.323 55.300 0.214 0.000 1.093 71 M CB 0.191 32.889 32.600 0.164 0.000 1.345 71 M HN 0.288 8.598 8.290 0.097 0.038 0.403 72 T N -3.597 111.015 114.554 0.096 0.000 2.954 72 T HA 0.235 4.635 4.350 0.083 0.000 0.252 72 T C 1.082 175.809 174.700 0.044 0.000 0.983 72 T CA 1.154 63.298 62.100 0.074 0.000 0.941 72 T CB 1.193 70.103 68.868 0.069 0.000 1.141 72 T HN -0.678 7.608 8.240 0.081 0.002 0.500 73 A N 3.522 126.361 122.820 0.031 0.000 2.024 73 A HA -0.240 4.088 4.320 0.014 0.000 0.220 73 A C 1.291 178.876 177.584 0.001 0.000 1.164 73 A CA 3.268 55.312 52.037 0.012 0.000 0.643 73 A CB -0.915 18.086 19.000 0.002 0.000 0.806 73 A HN 0.598 8.769 8.150 0.035 0.000 0.451 74 C N -3.476 115.825 119.300 0.001 0.000 2.409 74 C HA -0.140 4.427 4.460 -0.026 -0.123 0.284 74 C C 2.348 177.338 174.990 -0.000 0.000 1.354 74 C CA 1.318 60.332 59.018 -0.008 0.000 1.787 74 C CB -0.688 27.050 27.740 -0.004 0.000 1.900 74 C HN -0.275 7.924 8.230 0.013 0.039 0.520 75 Q N 2.236 122.043 119.800 0.011 0.000 2.369 75 Q HA -0.136 4.209 4.340 0.009 0.000 0.206 75 Q C 1.200 177.203 176.000 0.004 0.000 0.963 75 Q CA 1.766 57.575 55.803 0.010 0.000 0.894 75 Q CB -0.747 28.002 28.738 0.017 0.000 0.965 75 Q HN -0.045 8.078 8.270 0.018 0.159 0.475 76 G N -1.556 107.245 108.800 0.001 0.000 3.695 76 G HA2 0.233 4.192 3.960 -0.001 0.000 0.277 76 G HA3 0.233 4.193 3.960 0.001 0.000 0.277 76 G C -0.317 174.578 174.900 -0.008 0.000 1.001 76 G CA -0.682 44.417 45.100 -0.001 0.000 0.837 76 G HN -0.435 7.813 8.290 0.001 0.042 0.492 77 V N 1.457 121.362 119.914 -0.015 0.000 2.469 77 V HA -0.340 3.764 4.120 -0.028 0.000 0.251 77 V C 0.861 176.939 176.094 -0.026 0.000 1.064 77 V CA 1.677 63.960 62.300 -0.027 0.000 1.066 77 V CB 0.295 32.093 31.823 -0.042 0.000 0.667 77 V HN -0.994 7.082 8.190 -0.013 0.106 0.461 78 G N -1.964 106.825 108.800 -0.019 0.000 2.196 78 G HA2 -0.367 3.587 3.960 -0.011 0.000 0.268 78 G HA3 -0.367 3.587 3.960 -0.011 0.000 0.268 78 G C -0.607 174.282 174.900 -0.018 0.000 0.975 78 G CA 0.732 45.823 45.100 -0.015 0.000 0.648 78 G HN 0.103 8.355 8.290 -0.016 0.029 0.538 79 G N -2.013 106.769 108.800 -0.029 0.000 2.550 79 G HA2 0.204 4.150 3.960 -0.023 0.000 0.293 79 G HA3 0.204 4.145 3.960 -0.032 0.000 0.293 79 G C -3.058 171.812 174.900 -0.049 0.000 1.402 79 G CA -0.426 44.654 45.100 -0.033 0.000 0.784 79 G HN -0.372 7.818 8.290 -0.036 0.078 0.482 80 P HA 0.183 4.571 4.420 -0.052 0.000 0.262 80 P C -0.085 177.163 177.300 -0.088 0.000 1.304 80 P CA -0.612 62.455 63.100 -0.055 0.000 0.859 80 P CB 0.622 32.303 31.700 -0.033 0.000 1.310 81 G N 1.344 110.057 108.800 -0.144 0.000 2.693 81 G HA2 -0.316 3.368 3.960 -0.461 0.000 0.226 81 G HA3 -0.316 3.492 3.960 -0.253 0.000 0.226 81 G C -1.197 173.603 174.900 -0.165 0.000 1.354 81 G CA -0.406 44.527 45.100 -0.277 0.000 0.873 81 G HN -0.156 7.977 8.290 -0.131 0.079 0.562 82 H N -2.881 116.178 119.070 -0.019 0.000 2.825 82 H HA 0.104 4.652 4.556 -0.014 0.000 0.226 82 H C -1.231 174.087 175.328 -0.017 0.000 1.414 82 H CA -0.776 55.263 56.048 -0.016 0.000 1.198 82 H CB 0.199 29.953 29.762 -0.014 0.000 2.013 82 H HN 0.048 8.086 8.280 -0.402 0.000 0.530 83 K N 1.848 122.318 120.400 0.116 0.000 2.895 83 K HA 0.167 4.536 4.320 0.080 0.000 0.191 83 K C -1.002 175.616 176.600 0.030 0.000 1.117 83 K CA -0.264 56.067 56.287 0.074 0.000 0.988 83 K CB -0.860 31.678 32.500 0.063 0.000 1.181 83 K HN -0.182 8.103 8.250 0.059 0.000 0.598 84 A N 0.860 123.696 122.820 0.027 0.000 2.194 84 A HA -0.198 4.129 4.320 0.012 0.000 0.220 84 A C -0.530 177.058 177.584 0.006 0.000 1.162 84 A CA 1.944 53.989 52.037 0.013 0.000 0.674 84 A CB 0.091 19.098 19.000 0.012 0.000 0.789 84 A HN 0.323 8.495 8.150 0.035 0.000 0.470 85 R N -5.044 115.459 120.500 0.005 0.000 2.604 85 R HA 0.040 4.378 4.340 -0.003 0.000 0.270 85 R C -2.346 173.953 176.300 -0.002 0.000 1.052 85 R CA -1.575 54.525 56.100 -0.000 0.000 0.902 85 R CB 1.629 31.929 30.300 -0.001 0.000 1.233 85 R HN -0.632 7.568 8.270 0.009 0.076 0.455 86 V N -0.000 119.909 119.914 -0.008 0.000 2.508 86 V HA 0.326 4.439 4.120 -0.011 0.000 0.281 86 V C -1.013 175.075 176.094 -0.009 0.000 1.041 86 V CA 0.288 62.581 62.300 -0.012 0.000 1.016 86 V CB 0.151 31.962 31.823 -0.020 0.000 0.984 86 V HN 0.252 8.437 8.190 -0.008 0.000 0.478 87 L N 0.000 121.218 121.223 -0.009 0.000 2.949 87 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 87 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 87 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 87 L HN 0.000 8.225 8.230 -0.008 0.000 0.502