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 1ner_1_A DATA FIRST_RESID 1 DATA SEQUENCE CSNEKARDWH RADVIAGLKK RKLSLSALSR QFGYAPTTLA NALERHWPKG DATA SEQUENCE EQIIANALET KPEVIWPSRY QAGE 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 C HA 0.000 4.464 4.460 0.006 0.000 0.000 1 C C 0.000 174.997 174.990 0.011 0.000 0.000 1 C CA 0.000 59.022 59.018 0.006 0.000 0.000 1 C CB 0.000 27.742 27.740 0.003 0.000 0.000 2 S N 2.516 118.226 115.700 0.016 0.000 4.159 2 S HA -0.470 4.016 4.470 0.026 0.000 0.538 2 S C 0.205 174.823 174.600 0.029 0.000 1.833 2 S CA 2.184 60.398 58.200 0.023 0.000 4.215 2 S CB -0.377 62.835 63.200 0.019 0.000 0.539 2 S HN 0.457 8.775 8.310 0.015 0.000 0.455 3 N N 1.441 120.157 118.700 0.027 0.000 1.629 3 N HA -0.348 4.410 4.740 0.030 0.000 0.153 3 N C -0.434 175.108 175.510 0.054 0.000 0.652 3 N CA 2.346 55.416 53.050 0.033 0.000 1.156 3 N CB -0.613 37.887 38.487 0.022 0.000 1.324 3 N HN 0.033 8.426 8.380 0.022 0.000 0.449 4 E N 0.157 120.400 120.200 0.071 0.000 2.371 4 E HA -0.049 4.365 4.350 0.107 0.000 0.174 4 E C -0.855 175.841 176.600 0.159 0.000 0.913 4 E CA 0.434 56.901 56.400 0.112 0.000 1.371 4 E CB 0.316 30.089 29.700 0.122 0.000 1.791 4 E HN 0.433 8.827 8.360 0.058 0.000 0.765 5 K N -0.366 120.117 120.400 0.138 0.000 2.706 5 K HA 0.101 4.721 4.320 0.500 0.000 0.217 5 K C -0.054 176.689 176.600 0.239 0.000 1.019 5 K CA -0.538 55.900 56.287 0.252 0.000 1.181 5 K CB -2.466 29.987 32.500 -0.079 0.000 0.940 5 K HN 0.170 8.466 8.250 0.077 0.000 0.491 6 A N 2.421 125.340 122.820 0.164 0.000 2.603 6 A HA -0.195 4.184 4.320 0.098 0.000 0.179 6 A C 0.616 178.269 177.584 0.115 0.000 1.156 6 A CA 2.074 54.183 52.037 0.120 0.000 0.871 6 A CB -0.331 18.729 19.000 0.099 0.000 0.884 6 A HN -0.766 7.326 8.150 0.155 0.151 0.553 7 R N -3.109 117.449 120.500 0.097 0.000 2.282 7 R HA 0.052 4.408 4.340 0.028 0.000 0.195 7 R C -0.212 176.121 176.300 0.055 0.000 0.909 7 R CA -0.474 55.662 56.100 0.060 0.000 1.039 7 R CB 0.292 30.634 30.300 0.070 0.000 1.015 7 R HN -0.043 8.293 8.270 0.110 0.000 0.513 8 D N -0.338 120.133 120.400 0.118 0.000 2.363 8 D HA 0.010 4.745 4.640 0.159 0.000 0.240 8 D C -0.069 176.261 176.300 0.049 0.000 1.236 8 D CA 0.380 54.464 54.000 0.140 0.000 0.927 8 D CB 0.387 41.339 40.800 0.253 0.000 1.150 8 D HN -0.495 7.963 8.370 0.148 0.000 0.458 9 W N -0.549 120.540 121.300 -0.351 0.000 2.565 9 W HA -0.233 4.159 4.660 -0.447 0.000 0.325 9 W C 0.005 176.403 176.519 -0.202 0.000 1.408 9 W CA 0.473 57.597 57.345 -0.368 0.000 1.350 9 W CB -1.141 28.077 29.460 -0.402 0.000 1.426 9 W HN -0.278 7.995 8.180 0.155 0.000 0.538 10 H N 4.585 123.703 119.070 0.081 0.000 3.077 10 H HA -0.262 4.340 4.556 0.077 0.000 0.361 10 H C 1.458 176.848 175.328 0.103 0.000 1.195 10 H CA 1.584 57.675 56.048 0.071 0.000 1.389 10 H CB 0.754 30.529 29.762 0.022 0.000 1.323 10 H HN -0.289 7.639 8.280 -0.856 -0.162 0.606 11 R N -0.923 119.718 120.500 0.235 0.000 2.127 11 R HA -0.388 4.057 4.340 0.176 0.000 0.238 11 R C 1.481 177.870 176.300 0.150 0.000 1.134 11 R CA 3.455 59.657 56.100 0.169 0.000 0.975 11 R CB -0.307 30.070 30.300 0.128 0.000 0.865 11 R HN 0.334 8.740 8.270 0.227 0.000 0.447 12 A N -1.349 121.562 122.820 0.152 0.000 2.030 12 A HA -0.006 4.375 4.320 0.101 0.000 0.215 12 A C 1.233 178.893 177.584 0.127 0.000 1.164 12 A CA 1.708 53.816 52.037 0.118 0.000 0.697 12 A CB -0.806 18.250 19.000 0.092 0.000 0.827 12 A HN 0.156 8.392 8.150 0.178 0.021 0.457 13 D N -1.194 119.298 120.400 0.153 0.000 2.264 13 D HA -0.253 4.426 4.640 0.065 0.000 0.208 13 D C 1.657 178.123 176.300 0.277 0.000 0.966 13 D CA 3.009 57.082 54.000 0.122 0.000 0.864 13 D CB -0.708 40.065 40.800 -0.045 0.000 0.933 13 D HN -0.130 8.244 8.370 0.201 0.117 0.499 14 V N -0.125 119.924 119.914 0.224 0.000 2.273 14 V HA -0.334 3.875 4.120 0.148 0.000 0.242 14 V C 1.625 177.787 176.094 0.113 0.000 1.035 14 V CA 4.019 66.408 62.300 0.149 0.000 1.013 14 V CB 0.089 31.966 31.823 0.090 0.000 0.652 14 V HN -0.421 7.847 8.190 0.190 0.035 0.452 15 I N -0.735 119.899 120.570 0.106 0.000 2.233 15 I HA -0.484 3.731 4.170 0.076 0.000 0.243 15 I C 1.735 177.901 176.117 0.082 0.000 1.093 15 I CA 4.189 65.540 61.300 0.085 0.000 1.380 15 I CB -0.577 37.471 38.000 0.080 0.000 1.067 15 I HN -0.851 7.428 8.210 0.115 0.000 0.413 16 A N -0.783 122.088 122.820 0.086 0.000 1.883 16 A HA -0.287 4.067 4.320 0.058 0.000 0.217 16 A C 1.975 179.606 177.584 0.079 0.000 1.186 16 A CA 3.545 55.624 52.037 0.070 0.000 0.624 16 A CB -1.196 17.841 19.000 0.061 0.000 0.822 16 A HN 0.250 8.351 8.150 0.093 0.106 0.444 17 G N -2.406 106.464 108.800 0.117 0.000 2.433 17 G HA2 -0.250 3.776 3.960 0.110 0.000 0.216 17 G HA3 -0.250 3.967 3.960 0.263 -0.099 0.216 17 G C 1.539 176.510 174.900 0.118 0.000 1.186 17 G CA 1.342 46.533 45.100 0.153 0.000 0.779 17 G HN -0.785 7.487 8.290 0.138 0.101 0.543 18 L N 1.763 123.044 121.223 0.098 0.000 1.961 18 L HA -0.282 4.084 4.340 0.044 0.000 0.210 18 L C 1.736 178.637 176.870 0.052 0.000 1.072 18 L CA 2.706 57.578 54.840 0.054 0.000 0.749 18 L CB -0.076 42.003 42.059 0.034 0.000 0.889 18 L HN -0.091 8.099 8.230 0.111 0.107 0.432 19 K N -2.224 118.209 120.400 0.054 0.000 2.442 19 K HA -0.374 4.202 4.320 0.043 -0.230 0.200 19 K C 1.752 178.377 176.600 0.042 0.000 1.045 19 K CA 2.146 58.461 56.287 0.047 0.000 0.937 19 K CB -0.455 32.073 32.500 0.048 0.000 0.757 19 K HN 0.211 8.391 8.250 0.061 0.107 0.474 20 K N -2.330 118.098 120.400 0.047 0.000 2.218 20 K HA -0.273 4.068 4.320 0.035 0.000 0.205 20 K C 1.039 177.658 176.600 0.032 0.000 1.046 20 K CA 2.192 58.503 56.287 0.039 0.000 0.933 20 K CB -0.053 32.474 32.500 0.045 0.000 0.728 20 K HN -0.799 7.339 8.250 0.056 0.146 0.454 21 R N -2.856 117.664 120.500 0.033 0.000 1.855 21 R HA -0.006 4.348 4.340 0.023 0.000 0.168 21 R C 0.624 176.939 176.300 0.025 0.000 1.791 21 R CA 1.240 57.356 56.100 0.027 0.000 1.428 21 R CB 1.211 31.527 30.300 0.026 0.000 1.037 21 R HN -0.057 8.095 8.270 0.037 0.141 0.483 22 K N -2.525 117.891 120.400 0.027 0.000 3.439 22 K HA 0.163 4.498 4.320 0.026 0.000 0.170 22 K C -1.962 174.657 176.600 0.031 0.000 1.035 22 K CA -0.441 55.862 56.287 0.026 0.000 0.794 22 K CB 0.276 32.788 32.500 0.020 0.000 0.795 22 K HN 0.068 8.335 8.250 0.028 0.000 0.519 23 L N -0.994 120.251 121.223 0.037 0.000 2.333 23 L HA 0.352 4.719 4.340 0.046 0.000 0.269 23 L C -1.346 175.554 176.870 0.050 0.000 1.010 23 L CA -0.983 53.884 54.840 0.045 0.000 0.818 23 L CB 2.991 45.078 42.059 0.046 0.000 1.306 23 L HN -0.383 7.870 8.230 0.037 0.000 0.430 24 S N -0.865 114.870 115.700 0.057 0.000 2.566 24 S HA 0.131 4.638 4.470 0.061 0.000 0.273 24 S C 0.533 175.178 174.600 0.075 0.000 1.157 24 S CA -1.180 57.057 58.200 0.061 0.000 0.938 24 S CB 2.884 66.115 63.200 0.052 0.000 1.087 24 S HN -0.061 8.286 8.310 0.062 0.000 0.474 25 L N 2.843 124.115 121.223 0.081 0.000 2.137 25 L HA -0.427 3.977 4.340 0.106 0.000 0.213 25 L C 1.439 178.370 176.870 0.101 0.000 1.085 25 L CA 2.913 57.812 54.840 0.098 0.000 0.760 25 L CB -0.472 41.647 42.059 0.100 0.000 0.893 25 L HN 0.713 8.989 8.230 0.077 0.000 0.434 26 S N -1.226 114.524 115.700 0.083 0.000 2.423 26 S HA -0.234 4.287 4.470 0.084 0.000 0.231 26 S C 1.575 176.222 174.600 0.078 0.000 1.014 26 S CA 3.122 61.368 58.200 0.077 0.000 0.965 26 S CB -1.072 62.163 63.200 0.059 0.000 0.785 26 S HN 0.028 8.359 8.310 0.074 0.023 0.495 27 A N 1.494 124.360 122.820 0.076 0.000 1.878 27 A HA -0.035 4.317 4.320 0.053 0.000 0.213 27 A C 1.723 179.370 177.584 0.104 0.000 1.192 27 A CA 2.851 54.929 52.037 0.069 0.000 0.619 27 A CB -0.608 18.425 19.000 0.054 0.000 0.837 27 A HN 0.216 8.262 8.150 0.074 0.148 0.446 28 L N -3.357 117.949 121.223 0.138 0.000 2.131 28 L HA -0.433 4.069 4.340 0.270 0.000 0.210 28 L C 2.153 179.198 176.870 0.291 0.000 1.092 28 L CA 2.585 57.562 54.840 0.229 0.000 0.759 28 L CB -0.849 41.324 42.059 0.191 0.000 0.903 28 L HN -0.352 7.949 8.230 0.118 0.000 0.435 29 S N -0.443 115.384 115.700 0.212 0.000 2.335 29 S HA -0.338 4.310 4.470 0.297 0.000 0.216 29 S C 1.776 176.489 174.600 0.187 0.000 1.032 29 S CA 3.614 61.951 58.200 0.229 0.000 1.000 29 S CB 0.173 63.477 63.200 0.174 0.000 0.928 29 S HN -0.086 8.300 8.310 0.165 0.022 0.434 30 R N -0.827 119.742 120.500 0.115 0.000 2.235 30 R HA -0.187 4.180 4.340 0.045 0.000 0.213 30 R C 2.776 179.080 176.300 0.006 0.000 1.059 30 R CA 2.172 58.303 56.100 0.052 0.000 0.997 30 R CB -0.703 29.616 30.300 0.033 0.000 0.884 30 R HN -0.745 7.590 8.270 0.107 0.000 0.462 31 Q N -0.948 118.866 119.800 0.024 0.000 2.224 31 Q HA -0.243 4.003 4.340 -0.157 0.000 0.203 31 Q C 1.213 176.997 176.000 -0.360 0.000 0.970 31 Q CA 2.568 58.283 55.803 -0.146 0.000 0.865 31 Q CB 0.025 28.687 28.738 -0.127 0.000 0.922 31 Q HN -0.120 8.075 8.270 0.100 0.135 0.445 32 F N -4.560 115.326 119.950 -0.106 0.000 2.653 32 F HA 0.031 4.456 4.527 -0.169 0.000 0.288 32 F C 0.670 176.231 175.800 -0.398 0.000 1.121 32 F CA 0.428 58.288 58.000 -0.234 0.000 1.384 32 F CB 1.456 40.307 39.000 -0.247 0.000 1.115 32 F HN -0.725 7.698 8.300 0.240 0.021 0.599 33 G N -2.833 105.870 108.800 -0.162 0.000 2.909 33 G HA2 -0.283 3.624 3.960 -0.088 0.000 0.198 33 G HA3 -0.283 3.528 3.960 -0.248 0.000 0.198 33 G C -1.500 173.342 174.900 -0.097 0.000 1.124 33 G CA -0.213 44.779 45.100 -0.180 0.000 0.796 33 G HN -0.420 7.777 8.290 -0.027 0.076 0.489 34 Y N 2.267 122.658 120.300 0.153 0.000 2.881 34 Y HA -0.290 4.300 4.550 0.067 0.000 0.335 34 Y C -0.104 175.851 175.900 0.091 0.000 1.263 34 Y CA -0.679 57.487 58.100 0.110 0.000 1.572 34 Y CB -1.673 36.879 38.460 0.154 0.000 1.237 34 Y HN -0.284 7.354 8.280 -1.071 0.000 0.568 35 A N 4.695 127.635 122.820 0.200 0.000 2.521 35 A HA -0.104 4.278 4.320 0.103 0.000 0.237 35 A C -0.685 176.982 177.584 0.138 0.000 1.087 35 A CA -0.959 51.153 52.037 0.125 0.000 0.777 35 A CB -0.505 18.543 19.000 0.081 0.000 1.035 35 A HN 0.210 8.476 8.150 0.194 0.000 0.510 36 P HA -0.258 4.238 4.420 0.127 0.000 0.216 36 P C 1.193 178.550 177.300 0.096 0.000 1.150 36 P CA 2.290 65.454 63.100 0.105 0.000 0.837 36 P CB -0.240 31.508 31.700 0.079 0.000 0.786 37 T N -2.730 111.867 114.554 0.072 0.000 2.684 37 T HA -0.319 4.063 4.350 0.053 0.000 0.267 37 T C 2.030 176.760 174.700 0.050 0.000 1.036 37 T CA 4.482 66.613 62.100 0.052 0.000 1.148 37 T CB -1.226 67.659 68.868 0.029 0.000 0.863 37 T HN 0.168 8.434 8.240 0.066 0.014 0.436 38 T N 4.388 118.971 114.554 0.047 0.000 2.555 38 T HA -0.367 3.938 4.350 -0.076 0.000 0.264 38 T C 1.679 176.451 174.700 0.119 0.000 1.083 38 T CA 4.252 66.355 62.100 0.005 0.000 1.179 38 T CB -0.432 68.419 68.868 -0.029 0.000 0.863 38 T HN -0.808 7.469 8.240 0.061 0.000 0.412 39 L N -0.026 121.318 121.223 0.202 0.000 2.013 39 L HA -0.475 4.044 4.340 0.298 0.000 0.212 39 L C 1.939 178.908 176.870 0.166 0.000 1.073 39 L CA 3.311 58.288 54.840 0.229 0.000 0.753 39 L CB -0.600 41.588 42.059 0.215 0.000 0.890 39 L HN -0.784 7.574 8.230 0.213 0.000 0.432 40 A N -0.744 122.154 122.820 0.130 0.000 1.829 40 A HA -0.447 3.942 4.320 0.116 0.000 0.216 40 A C 1.704 179.350 177.584 0.104 0.000 1.207 40 A CA 2.909 55.011 52.037 0.109 0.000 0.622 40 A CB -1.132 17.919 19.000 0.086 0.000 0.846 40 A HN 0.574 8.691 8.150 0.124 0.108 0.447 41 N N -1.485 117.263 118.700 0.081 0.000 2.651 41 N HA -0.287 4.493 4.740 0.067 0.000 0.193 41 N C 0.752 176.314 175.510 0.088 0.000 1.149 41 N CA 1.256 54.346 53.050 0.067 0.000 0.933 41 N CB -0.050 38.457 38.487 0.033 0.000 0.974 41 N HN -0.215 8.207 8.380 0.069 0.000 0.448 42 A N -1.775 121.123 122.820 0.131 0.000 2.239 42 A HA -0.100 4.356 4.320 0.227 0.000 0.209 42 A C 0.588 178.214 177.584 0.071 0.000 1.171 42 A CA 1.273 53.419 52.037 0.181 0.000 0.768 42 A CB -0.438 18.727 19.000 0.274 0.000 0.790 42 A HN -0.592 7.389 8.150 0.137 0.251 0.478 43 L N -5.050 116.223 121.223 0.084 0.000 2.509 43 L HA -0.107 4.261 4.340 0.046 0.000 0.222 43 L C 0.429 177.323 176.870 0.040 0.000 1.123 43 L CA 1.295 56.186 54.840 0.086 0.000 0.856 43 L CB 0.073 42.238 42.059 0.177 0.000 0.985 43 L HN -0.696 7.499 8.230 0.103 0.097 0.456 44 E N -4.444 115.780 120.200 0.040 0.000 2.444 44 E HA 0.079 4.438 4.350 0.016 0.000 0.209 44 E C 0.140 176.762 176.600 0.038 0.000 0.806 44 E CA -0.097 56.320 56.400 0.030 0.000 1.240 44 E CB 2.561 32.286 29.700 0.042 0.000 1.238 44 E HN -0.756 7.594 8.360 0.056 0.044 0.591 45 R N 0.636 121.182 120.500 0.075 0.000 2.442 45 R HA -0.019 4.418 4.340 0.162 0.000 0.291 45 R C -0.410 176.038 176.300 0.247 0.000 1.069 45 R CA -0.217 55.985 56.100 0.169 0.000 1.022 45 R CB 0.442 30.822 30.300 0.134 0.000 0.976 45 R HN -0.799 7.513 8.270 0.070 0.000 0.443 46 H N 0.721 119.788 119.070 -0.005 0.000 3.342 46 H HA -0.165 4.357 4.556 -0.057 0.000 0.237 46 H C -0.988 174.407 175.328 0.113 0.000 1.044 46 H CA -0.942 55.104 56.048 -0.003 0.000 1.436 46 H CB -1.384 28.368 29.762 -0.017 0.000 1.569 46 H HN 0.197 8.829 8.280 0.587 0.000 0.507 47 W N 6.901 128.062 121.300 -0.232 0.000 1.582 47 W HA 0.306 4.764 4.660 -0.336 0.000 0.315 47 W C -2.458 173.920 176.519 -0.236 0.000 0.995 47 W CA -2.396 54.776 57.345 -0.288 0.000 1.145 47 W CB 0.275 29.566 29.460 -0.282 0.000 1.208 47 W HN -0.173 8.017 8.180 0.017 0.000 0.346 48 P HA -0.253 4.082 4.420 -0.402 -0.156 0.223 48 P C 0.363 177.300 177.300 -0.605 0.000 1.144 48 P CA 1.320 64.185 63.100 -0.392 0.000 0.783 48 P CB 0.351 31.950 31.700 -0.168 0.000 0.771 49 K N -2.227 117.621 120.400 -0.920 0.000 2.217 49 K HA -0.171 3.813 4.320 -0.559 0.000 0.202 49 K C 1.909 177.751 176.600 -1.264 0.000 1.051 49 K CA 2.514 58.247 56.287 -0.923 0.000 0.952 49 K CB -0.533 31.530 32.500 -0.728 0.000 0.736 49 K HN 0.095 7.688 8.250 -0.997 0.059 0.453 50 G N -2.103 105.461 108.800 -2.059 0.000 2.448 50 G HA2 -0.120 3.029 3.960 -1.351 0.000 0.218 50 G HA3 -0.120 2.868 3.960 -1.619 0.000 0.218 50 G C 0.885 175.391 174.900 -0.657 0.000 1.135 50 G CA 1.651 45.825 45.100 -1.542 0.000 0.784 50 G HN -0.217 6.445 8.290 -2.510 0.122 0.543 51 E N 1.248 121.100 120.200 -0.580 0.000 2.152 51 E HA -0.348 3.903 4.350 -0.165 0.000 0.192 51 E C 2.307 178.782 176.600 -0.208 0.000 0.983 51 E CA 3.002 59.218 56.400 -0.308 0.000 0.818 51 E CB -0.376 29.071 29.700 -0.423 0.000 0.758 51 E HN -0.684 7.113 8.360 -0.723 0.129 0.467 52 Q N -1.553 118.059 119.800 -0.313 0.000 2.124 52 Q HA -0.273 3.968 4.340 -0.164 0.000 0.202 52 Q C 2.493 178.354 176.000 -0.232 0.000 0.977 52 Q CA 2.944 58.605 55.803 -0.237 0.000 0.850 52 Q CB -0.372 28.207 28.738 -0.266 0.000 0.901 52 Q HN -0.571 7.314 8.270 -0.442 0.120 0.429 53 I N -0.104 120.265 120.570 -0.333 0.000 2.127 53 I HA -0.522 3.362 4.170 -0.477 0.000 0.241 53 I C 2.026 178.063 176.117 -0.135 0.000 1.075 53 I CA 3.766 64.848 61.300 -0.362 0.000 1.334 53 I CB -0.317 37.420 38.000 -0.438 0.000 1.040 53 I HN -0.795 7.056 8.210 -0.419 0.107 0.405 54 I N -1.113 119.408 120.570 -0.081 0.000 2.163 54 I HA -0.551 3.631 4.170 0.019 0.000 0.240 54 I C 2.212 178.311 176.117 -0.029 0.000 1.081 54 I CA 3.559 64.855 61.300 -0.006 0.000 1.353 54 I CB -0.206 37.825 38.000 0.052 0.000 1.054 54 I HN -0.901 7.242 8.210 -0.113 0.000 0.407 55 A N -1.039 121.757 122.820 -0.040 0.000 1.940 55 A HA -0.409 3.848 4.320 -0.105 0.000 0.219 55 A C 1.298 178.851 177.584 -0.052 0.000 1.176 55 A CA 3.263 55.259 52.037 -0.068 0.000 0.631 55 A CB -0.895 18.070 19.000 -0.058 0.000 0.814 55 A HN 0.358 8.495 8.150 -0.021 0.000 0.446 56 N N -1.396 117.277 118.700 -0.045 0.000 2.192 56 N HA -0.344 4.386 4.740 -0.017 0.000 0.188 56 N C 2.236 177.759 175.510 0.021 0.000 1.013 56 N CA 3.338 56.382 53.050 -0.010 0.000 0.863 56 N CB -0.192 38.297 38.487 0.004 0.000 0.990 56 N HN 0.331 8.542 8.380 -0.067 0.129 0.430 57 A N 0.081 122.917 122.820 0.028 0.000 1.902 57 A HA -0.165 4.192 4.320 0.061 0.000 0.217 57 A C 1.104 178.695 177.584 0.012 0.000 1.181 57 A CA 2.315 54.375 52.037 0.039 0.000 0.623 57 A CB -0.291 18.736 19.000 0.045 0.000 0.818 57 A HN -0.288 7.744 8.150 0.016 0.128 0.443 58 L N -4.191 117.023 121.223 -0.015 0.000 2.612 58 L HA 0.029 4.365 4.340 -0.007 0.000 0.230 58 L C -0.754 176.104 176.870 -0.019 0.000 1.140 58 L CA -0.452 54.375 54.840 -0.021 0.000 0.896 58 L CB -0.184 41.843 42.059 -0.053 0.000 1.065 58 L HN -0.661 7.463 8.230 -0.029 0.088 0.447 59 E N -5.254 114.938 120.200 -0.014 0.000 2.883 59 E HA -0.390 3.955 4.350 -0.010 0.000 0.271 59 E C -0.662 175.922 176.600 -0.026 0.000 1.049 59 E CA 1.353 57.745 56.400 -0.013 0.000 0.817 59 E CB -1.940 27.757 29.700 -0.005 0.000 1.407 59 E HN -0.431 7.695 8.360 -0.008 0.230 0.434 60 T N -0.964 113.564 114.554 -0.043 0.000 2.819 60 T HA 0.156 4.481 4.350 -0.041 0.000 0.271 60 T C -2.145 172.514 174.700 -0.068 0.000 0.986 60 T CA -2.086 59.982 62.100 -0.054 0.000 0.989 60 T CB 1.853 70.681 68.868 -0.067 0.000 1.396 60 T HN -0.655 7.507 8.240 -0.049 0.048 0.597 61 K N -0.051 120.303 120.400 -0.076 0.000 2.156 61 K HA 0.404 4.671 4.320 -0.088 0.000 0.254 61 K C -0.508 176.042 176.600 -0.083 0.000 0.950 61 K CA -3.052 53.182 56.287 -0.088 0.000 0.849 61 K CB -0.601 31.840 32.500 -0.099 0.000 1.100 61 K HN -0.038 8.170 8.250 -0.071 0.000 0.434 62 P HA -0.177 4.332 4.420 0.148 0.000 0.221 62 P C 0.589 177.975 177.300 0.143 0.000 1.145 62 P CA 1.937 65.100 63.100 0.105 0.000 0.795 62 P CB 0.200 31.953 31.700 0.088 0.000 0.775 63 E N -3.764 116.404 120.200 -0.052 0.000 2.463 63 E HA -0.200 4.217 4.350 0.112 0.000 0.201 63 E C 1.635 178.268 176.600 0.054 0.000 1.045 63 E CA 2.311 58.695 56.400 -0.026 0.000 0.872 63 E CB -1.479 28.108 29.700 -0.188 0.000 0.797 63 E HN 0.487 8.720 8.360 -0.144 0.041 0.538 64 V N -1.026 118.869 119.914 -0.032 0.000 2.825 64 V HA -0.229 3.919 4.120 0.047 0.000 0.246 64 V C 0.936 176.891 176.094 -0.231 0.000 1.068 64 V CA 3.506 65.774 62.300 -0.054 0.000 1.088 64 V CB 0.253 32.021 31.823 -0.091 0.000 0.733 64 V HN 0.064 8.016 8.190 -0.064 0.199 0.468 65 I N -1.175 119.033 120.570 -0.603 0.000 3.030 65 I HA -0.149 2.415 4.170 -2.677 0.000 0.270 65 I C -0.739 174.707 176.117 -1.118 0.000 1.211 65 I CA 2.828 63.168 61.300 -1.599 0.000 1.479 65 I CB 0.945 37.755 38.000 -1.983 0.000 1.105 65 I HN -0.747 7.141 8.210 -0.364 0.103 0.447 66 W N -2.800 118.479 121.300 -0.034 0.000 2.104 66 W HA 0.542 5.282 4.660 0.133 0.000 0.291 66 W C -2.366 174.269 176.519 0.194 0.000 0.936 66 W CA -2.331 55.081 57.345 0.112 0.000 1.856 66 W CB 0.445 29.968 29.460 0.106 0.000 2.036 66 W HN -0.448 7.770 8.180 0.116 0.032 0.393 67 P HA 0.107 4.788 4.420 0.258 -0.106 0.212 67 P C 1.435 178.861 177.300 0.210 0.000 1.179 67 P CA 1.369 64.613 63.100 0.241 0.000 0.898 67 P CB 0.479 32.285 31.700 0.177 0.000 0.775 68 S N -4.110 111.687 115.700 0.162 0.000 2.626 68 S HA -0.211 4.317 4.470 0.097 0.000 0.245 68 S C 0.725 175.380 174.600 0.092 0.000 0.973 68 S CA 1.406 59.673 58.200 0.113 0.000 0.959 68 S CB -1.137 62.118 63.200 0.092 0.000 0.762 68 S HN 0.254 8.660 8.310 0.159 0.000 0.539 69 R N -2.446 118.119 120.500 0.108 0.000 2.225 69 R HA 0.066 4.372 4.340 -0.056 0.000 0.194 69 R C -0.029 176.141 176.300 -0.216 0.000 0.957 69 R CA 0.302 56.366 56.100 -0.059 0.000 1.042 69 R CB 0.588 30.836 30.300 -0.086 0.000 1.004 69 R HN -0.557 7.689 8.270 0.197 0.142 0.509 70 Y N -0.534 119.815 120.300 0.080 0.000 2.679 70 Y HA 0.140 4.711 4.550 0.036 0.000 0.331 70 Y C -1.623 174.304 175.900 0.043 0.000 1.183 70 Y CA -0.968 57.163 58.100 0.051 0.000 1.290 70 Y CB 1.664 40.156 38.460 0.053 0.000 1.489 70 Y HN -0.604 7.724 8.280 0.249 0.101 0.583 71 Q N -1.151 118.800 119.800 0.251 0.000 3.025 71 Q HA 0.082 4.494 4.340 0.121 0.000 0.216 71 Q C -0.638 175.424 176.000 0.103 0.000 0.828 71 Q CA -0.293 55.591 55.803 0.134 0.000 0.806 71 Q CB 0.292 29.084 28.738 0.091 0.000 1.423 71 Q HN 0.214 8.681 8.270 0.329 0.000 0.455 72 A N 2.822 125.691 122.820 0.081 0.000 3.408 72 A HA -0.317 4.023 4.320 0.033 0.000 0.269 72 A C -0.771 176.832 177.584 0.031 0.000 1.124 72 A CA 0.959 53.023 52.037 0.044 0.000 0.999 72 A CB -0.665 18.357 19.000 0.036 0.000 1.067 72 A HN 0.312 8.515 8.150 0.089 0.000 0.815 73 G N -3.022 105.811 108.800 0.054 0.000 2.732 73 G HA2 -0.179 3.800 3.960 0.031 0.000 0.244 73 G HA3 -0.179 3.816 3.960 0.059 0.000 0.244 73 G C -0.429 174.433 174.900 -0.063 0.000 1.226 73 G CA -0.042 45.070 45.100 0.021 0.000 0.860 73 G HN -0.238 8.079 8.290 0.106 0.037 0.583 74 E N 0.000 120.154 120.200 -0.076 0.000 0.000 74 E HA 0.000 4.300 4.350 -0.083 0.000 0.000 74 E CA 0.000 56.343 56.400 -0.096 0.000 0.000 74 E CB 0.000 29.664 29.700 -0.060 0.000 0.000 74 E HN 0.000 8.331 8.360 -0.049 0.000 0.000