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 1wwn_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKNGYAVDSS GKVSEcLLNN YcNNIcTKVY YATSGYccLL ScYcFGLDDD DATA SEQUENCE KAVLKIKDAT KSYcDVQII 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 K HA 0.000 4.351 4.320 0.052 0.000 0.000 1 K C 0.000 176.617 176.600 0.028 0.000 0.000 1 K CA 0.000 56.311 56.287 0.041 0.000 0.000 1 K CB 0.000 32.524 32.500 0.040 0.000 0.000 2 K N 1.367 121.778 120.400 0.019 0.000 1.956 2 K HA 0.322 4.648 4.320 0.011 0.000 0.245 2 K C -2.512 174.068 176.600 -0.033 0.000 1.015 2 K CA -1.888 54.402 56.287 0.005 0.000 0.864 2 K CB 2.536 35.042 32.500 0.011 0.000 1.570 2 K HN 0.641 8.906 8.250 0.023 0.000 0.577 3 N N -0.627 118.037 118.700 -0.061 0.000 2.225 3 N HA 0.695 5.422 4.740 -0.303 -0.168 0.298 3 N C -0.734 174.747 175.510 -0.048 0.000 1.076 3 N CA -1.659 51.281 53.050 -0.184 0.000 0.792 3 N CB 3.435 41.767 38.487 -0.258 0.000 1.498 3 N HN -0.078 8.286 8.380 -0.025 0.000 0.474 4 G N -1.460 107.326 108.800 -0.024 0.000 2.466 4 G HA2 0.133 4.156 3.960 0.105 0.000 0.291 4 G HA3 0.133 4.126 3.960 0.056 0.000 0.291 4 G C -2.761 172.291 174.900 0.253 0.000 1.460 4 G CA 0.390 45.555 45.100 0.108 0.000 0.791 4 G HN 0.504 8.624 8.290 -0.284 0.000 0.505 5 Y N 0.913 121.252 120.300 0.065 0.000 2.452 5 Y HA 0.374 5.136 4.550 0.066 -0.172 0.348 5 Y C -0.604 175.295 175.900 -0.003 0.000 0.985 5 Y CA -2.693 55.431 58.100 0.040 0.000 1.214 5 Y CB -0.319 38.158 38.460 0.028 0.000 1.136 5 Y HN -0.491 7.913 8.280 0.206 0.000 0.523 6 A N 7.569 130.395 122.820 0.011 0.000 2.350 6 A HA 0.377 4.711 4.320 0.022 0.000 0.293 6 A C -2.237 175.381 177.584 0.057 0.000 1.231 6 A CA -0.488 51.466 52.037 -0.138 0.000 0.883 6 A CB 0.120 18.663 19.000 -0.761 0.000 1.133 6 A HN 0.894 9.025 8.150 -0.032 0.000 0.533 7 V N 0.195 120.258 119.914 0.248 0.000 2.555 7 V HA 0.667 5.035 4.120 0.170 -0.146 0.302 7 V C -1.272 174.984 176.094 0.270 0.000 1.038 7 V CA -2.361 60.068 62.300 0.215 0.000 0.887 7 V CB 2.618 34.522 31.823 0.134 0.000 0.991 7 V HN 0.039 8.432 8.190 0.339 0.000 0.434 8 D N 5.876 126.386 120.400 0.184 0.000 2.084 8 D HA -0.002 4.669 4.640 0.051 0.000 0.199 8 D C 0.552 176.825 176.300 -0.045 0.000 0.981 8 D CA 2.970 57.017 54.000 0.077 0.000 0.841 8 D CB 0.597 41.445 40.800 0.080 0.000 0.997 8 D HN 0.513 8.978 8.370 0.157 0.000 0.454 9 S N -4.839 110.859 115.700 -0.003 0.000 2.661 9 S HA 0.085 4.532 4.470 -0.039 0.000 0.275 9 S C -1.136 173.467 174.600 0.005 0.000 1.075 9 S CA 0.639 58.828 58.200 -0.017 0.000 1.251 9 S CB 1.100 64.286 63.200 -0.023 0.000 1.167 9 S HN -0.007 8.318 8.310 0.026 0.000 0.648 10 S N -0.610 115.104 115.700 0.023 0.000 2.584 10 S HA 0.129 4.615 4.470 0.025 0.000 0.189 10 S C -0.621 174.001 174.600 0.037 0.000 0.869 10 S CA 0.412 58.627 58.200 0.026 0.000 1.097 10 S CB 0.218 63.429 63.200 0.018 0.000 1.677 10 S HN -0.460 7.870 8.310 0.033 0.000 0.460 11 G N 0.396 109.228 108.800 0.052 0.000 2.184 11 G HA2 -0.335 3.670 3.960 0.075 0.000 0.264 11 G HA3 -0.335 3.657 3.960 0.053 0.000 0.264 11 G C -1.118 173.815 174.900 0.054 0.000 0.975 11 G CA 0.281 45.416 45.100 0.060 0.000 0.642 11 G HN -0.066 8.259 8.290 0.058 0.000 0.536 12 K N 1.887 122.318 120.400 0.050 0.000 2.378 12 K HA 0.122 4.464 4.320 0.035 0.000 0.288 12 K C -0.198 176.439 176.600 0.060 0.000 1.057 12 K CA -0.769 55.546 56.287 0.046 0.000 0.971 12 K CB 0.295 32.821 32.500 0.042 0.000 0.975 12 K HN -0.346 7.850 8.250 0.049 0.083 0.475 13 V N 4.049 123.986 119.914 0.038 0.000 3.178 13 V HA -0.036 4.284 4.120 0.037 -0.178 0.306 13 V C 1.329 177.457 176.094 0.057 0.000 1.107 13 V CA 0.057 62.371 62.300 0.024 0.000 1.195 13 V CB 0.205 32.000 31.823 -0.045 0.000 0.993 13 V HN 0.262 8.465 8.190 0.022 0.000 0.493 14 S N 4.275 120.009 115.700 0.057 0.000 3.593 14 S HA -0.281 4.408 4.470 0.132 -0.139 0.224 14 S C 0.002 174.674 174.600 0.120 0.000 1.333 14 S CA 0.098 58.351 58.200 0.088 0.000 1.164 14 S CB -2.018 61.188 63.200 0.009 0.000 1.281 14 S HN 0.161 8.480 8.310 0.016 0.000 0.457 15 E N 1.963 122.224 120.200 0.102 0.000 3.360 15 E HA -0.466 3.909 4.350 0.042 0.000 0.397 15 E C -1.904 174.737 176.600 0.068 0.000 1.549 15 E CA 2.939 59.392 56.400 0.088 0.000 1.539 15 E CB -0.539 29.250 29.700 0.148 0.000 1.621 15 E HN 0.441 8.779 8.360 0.084 0.073 0.465 16 c N -3.409 115.235 118.600 0.074 0.000 3.848 16 c HA -0.054 4.604 4.570 0.146 0.000 0.353 16 c C 0.447 174.505 174.090 -0.053 0.000 0.930 16 c CA -1.103 55.261 56.329 0.059 0.000 3.632 16 c CB -2.229 40.335 42.510 0.090 0.000 1.125 16 c HN 0.147 8.399 8.230 0.036 0.000 0.626 17 L N 0.439 121.543 121.223 -0.198 0.000 2.127 17 L HA -0.281 3.987 4.340 -0.120 0.000 0.211 17 L C -0.055 176.754 176.870 -0.101 0.000 1.089 17 L CA 2.507 57.238 54.840 -0.181 0.000 0.757 17 L CB 0.461 42.347 42.059 -0.288 0.000 0.899 17 L HN 0.854 9.280 8.230 -0.379 -0.424 0.434 18 L N -11.189 109.995 121.223 -0.066 0.000 2.518 18 L HA 0.421 4.767 4.340 0.010 0.000 0.257 18 L C -0.793 176.134 176.870 0.094 0.000 0.980 18 L CA -1.232 53.616 54.840 0.013 0.000 0.837 18 L CB 1.595 43.656 42.059 0.004 0.000 1.410 18 L HN -0.790 7.373 8.230 -0.101 0.007 0.410 19 N N 1.063 119.821 118.700 0.097 0.000 2.069 19 N HA -0.388 4.466 4.740 0.189 0.000 0.191 19 N C 1.207 176.812 175.510 0.157 0.000 1.031 19 N CA 3.372 56.513 53.050 0.150 0.000 0.852 19 N CB -0.377 38.186 38.487 0.126 0.000 1.018 19 N HN 0.387 8.803 8.380 0.061 0.000 0.423 20 N N -1.302 117.472 118.700 0.123 0.000 2.137 20 N HA -0.337 4.454 4.740 0.085 0.000 0.190 20 N C 1.725 177.318 175.510 0.137 0.000 1.017 20 N CA 3.695 56.809 53.050 0.106 0.000 0.859 20 N CB -0.486 38.050 38.487 0.082 0.000 1.002 20 N HN 0.451 8.890 8.380 0.099 0.000 0.428 21 Y N 1.369 121.681 120.300 0.020 0.000 2.114 21 Y HA -0.375 4.181 4.550 0.010 0.000 0.284 21 Y C 1.576 177.480 175.900 0.006 0.000 1.143 21 Y CA 4.272 62.380 58.100 0.013 0.000 1.135 21 Y CB -0.054 38.414 38.460 0.013 0.000 0.980 21 Y HN -0.603 7.716 8.280 0.261 0.117 0.499 22 c N 0.679 119.446 118.600 0.278 0.000 2.376 22 c HA -0.520 4.114 4.570 0.106 0.000 0.275 22 c C 2.212 176.287 174.090 -0.024 0.000 1.200 22 c CA 3.360 59.759 56.329 0.116 0.000 1.756 22 c CB -2.026 40.563 42.510 0.132 0.000 2.050 22 c HN -0.219 8.211 8.230 0.332 0.000 0.460 23 N N 0.889 119.597 118.700 0.013 0.000 2.036 23 N HA -0.491 4.212 4.740 -0.061 0.000 0.195 23 N C 1.638 177.103 175.510 -0.074 0.000 1.037 23 N CA 3.718 56.750 53.050 -0.030 0.000 0.855 23 N CB -0.155 38.341 38.487 0.014 0.000 1.033 23 N HN 0.114 8.543 8.380 0.081 0.000 0.423 24 N N 0.623 119.279 118.700 -0.074 0.000 2.018 24 N HA -0.358 4.340 4.740 -0.069 0.000 0.196 24 N C 2.518 177.935 175.510 -0.155 0.000 1.043 24 N CA 3.385 56.373 53.050 -0.103 0.000 0.856 24 N CB 0.222 38.646 38.487 -0.105 0.000 1.042 24 N HN 0.016 8.268 8.380 -0.035 0.107 0.423 25 I N 0.507 120.926 120.570 -0.251 0.000 2.151 25 I HA -0.458 3.580 4.170 -0.220 0.000 0.243 25 I C 1.725 177.771 176.117 -0.118 0.000 1.080 25 I CA 3.617 64.776 61.300 -0.235 0.000 1.339 25 I CB -1.401 36.395 38.000 -0.340 0.000 1.039 25 I HN 0.213 8.229 8.210 -0.323 0.000 0.409 26 c N -0.295 118.209 118.600 -0.160 0.000 2.440 26 c HA -0.378 4.110 4.570 -0.136 0.000 0.278 26 c C 2.213 176.209 174.090 -0.155 0.000 1.295 26 c CA 4.404 60.612 56.329 -0.202 0.000 1.738 26 c CB -1.363 40.940 42.510 -0.345 0.000 1.987 26 c HN 0.352 8.472 8.230 -0.179 0.002 0.492 27 T N 0.752 115.225 114.554 -0.135 0.000 2.788 27 T HA -0.353 4.168 4.350 -0.101 -0.231 0.268 27 T C 2.163 176.748 174.700 -0.192 0.000 1.044 27 T CA 3.583 65.616 62.100 -0.112 0.000 1.139 27 T CB -0.146 68.697 68.868 -0.042 0.000 0.867 27 T HN 0.202 8.370 8.240 -0.121 0.000 0.454 28 K N 1.103 121.407 120.400 -0.159 0.000 2.057 28 K HA -0.222 4.098 4.320 -0.001 0.000 0.206 28 K C 1.720 178.150 176.600 -0.283 0.000 1.050 28 K CA 3.156 59.374 56.287 -0.116 0.000 0.935 28 K CB 0.248 32.703 32.500 -0.076 0.000 0.715 28 K HN -0.174 7.919 8.250 -0.127 0.080 0.439 29 V N -3.787 115.897 119.914 -0.383 0.000 3.151 29 V HA 0.016 3.988 4.120 -0.247 0.000 0.241 29 V C 1.915 177.609 176.094 -0.666 0.000 1.173 29 V CA 2.473 64.548 62.300 -0.375 0.000 1.154 29 V CB 1.756 33.492 31.823 -0.146 0.000 0.898 29 V HN 0.323 8.400 8.190 -0.189 0.000 0.473 30 Y N -1.320 118.554 120.300 -0.709 0.000 2.507 30 Y HA 0.006 4.401 4.550 -0.258 0.000 0.263 30 Y C -0.419 175.187 175.900 -0.489 0.000 1.093 30 Y CA 1.171 59.002 58.100 -0.448 0.000 1.285 30 Y CB 1.280 39.603 38.460 -0.228 0.000 1.115 30 Y HN -0.397 7.844 8.280 -0.064 0.000 0.533 31 Y N -5.708 114.675 120.300 0.139 0.000 4.134 31 Y HA -0.476 4.275 4.550 0.043 -0.175 0.234 31 Y C -1.130 174.794 175.900 0.041 0.000 1.200 31 Y CA 0.013 58.150 58.100 0.061 0.000 1.958 31 Y CB -3.514 34.969 38.460 0.037 0.000 1.605 31 Y HN 0.455 8.291 8.280 -0.740 0.000 0.690 32 A N -0.394 122.413 122.820 -0.022 0.000 2.567 32 A HA -0.291 4.001 4.320 -0.015 0.018 0.236 32 A C 0.469 178.046 177.584 -0.012 0.000 1.088 32 A CA 1.334 53.350 52.037 -0.034 0.000 0.776 32 A CB 0.335 19.269 19.000 -0.110 0.000 1.033 32 A HN -0.509 7.552 8.150 -0.083 0.039 0.513 33 T N -0.171 114.372 114.554 -0.020 0.000 2.976 33 T HA -0.000 4.338 4.350 -0.019 0.000 0.257 33 T C 0.459 175.117 174.700 -0.070 0.000 1.051 33 T CA 1.658 63.736 62.100 -0.037 0.000 1.141 33 T CB 0.758 69.600 68.868 -0.043 0.000 0.881 33 T HN 0.817 8.929 8.240 -0.019 0.117 0.461 34 S N -2.041 113.606 115.700 -0.087 0.000 2.873 34 S HA 0.240 4.814 4.470 -0.077 -0.150 0.303 34 S C -2.003 172.565 174.600 -0.053 0.000 1.222 34 S CA -0.412 57.728 58.200 -0.100 0.000 0.923 34 S CB 1.932 65.023 63.200 -0.181 0.000 1.286 34 S HN -0.106 8.171 8.310 -0.056 0.000 0.571 35 G N -1.975 106.800 108.800 -0.043 0.000 2.336 35 G HA2 0.093 3.934 3.960 -0.242 0.000 0.300 35 G HA3 0.093 4.026 3.960 -0.127 -0.049 0.300 35 G C -2.720 172.215 174.900 0.058 0.000 1.375 35 G CA 0.508 45.545 45.100 -0.105 0.000 0.885 35 G HN -0.218 8.044 8.290 -0.047 0.000 0.599 36 Y N -8.278 112.103 120.300 0.136 0.000 2.851 36 Y HA 0.220 4.820 4.550 0.084 0.000 0.359 36 Y C -2.020 173.939 175.900 0.099 0.000 1.231 36 Y CA -2.497 55.673 58.100 0.116 0.000 1.106 36 Y CB 0.522 39.064 38.460 0.136 0.000 1.409 36 Y HN -0.133 8.173 8.280 0.042 0.000 0.454 37 c N 1.695 120.495 118.600 0.334 0.000 2.658 37 c HA 0.098 4.860 4.570 0.143 -0.107 0.376 37 c C 0.404 174.648 174.090 0.257 0.000 1.202 37 c CA 1.735 58.183 56.329 0.199 0.000 1.435 37 c CB -3.310 39.251 42.510 0.086 0.000 2.076 37 c HN 0.107 8.883 8.230 0.252 -0.395 0.569 38 c N 6.395 125.215 118.600 0.368 0.000 2.649 38 c HA -0.005 4.724 4.570 0.264 0.000 0.377 38 c C 1.592 175.804 174.090 0.204 0.000 1.321 38 c CA -0.787 55.731 56.329 0.315 0.000 2.368 38 c CB 1.513 44.241 42.510 0.363 0.000 2.597 38 c HN 0.238 8.635 8.230 0.279 0.000 0.678 39 L N 3.809 125.219 121.223 0.311 0.000 2.201 39 L HA -0.351 4.172 4.340 0.306 0.000 0.233 39 L C 0.293 177.237 176.870 0.123 0.000 1.115 39 L CA 3.134 58.134 54.840 0.267 0.000 0.840 39 L CB 0.260 42.480 42.059 0.268 0.000 0.924 39 L HN 0.718 9.193 8.230 0.408 0.000 0.450 40 L N -10.055 111.213 121.223 0.075 0.000 3.510 40 L HA 0.367 4.704 4.340 -0.005 0.000 0.324 40 L C -1.098 175.674 176.870 -0.164 0.000 1.307 40 L CA -0.076 54.757 54.840 -0.011 0.000 1.011 40 L CB 0.366 42.442 42.059 0.028 0.000 1.422 40 L HN -0.550 7.726 8.230 0.113 0.021 0.617 41 S N -1.086 114.409 115.700 -0.341 0.000 2.587 41 S HA 0.132 4.422 4.470 -0.300 0.000 0.269 41 S C -1.748 172.626 174.600 -0.378 0.000 1.154 41 S CA -1.053 56.826 58.200 -0.535 0.000 0.824 41 S CB 3.355 65.832 63.200 -1.205 0.000 1.118 41 S HN -0.034 8.035 8.310 -0.211 0.114 0.462 42 c N 4.171 122.631 118.600 -0.235 0.000 2.638 42 c HA 0.077 4.877 4.570 0.013 -0.221 0.400 42 c C 0.461 174.502 174.090 -0.080 0.000 1.421 42 c CA 1.840 58.109 56.329 -0.100 0.000 1.492 42 c CB -1.975 40.479 42.510 -0.095 0.000 2.372 42 c HN 0.757 8.857 8.230 -0.218 0.000 0.618 43 Y N 7.267 127.495 120.300 -0.121 0.000 2.314 43 Y HA 0.086 4.788 4.550 0.049 -0.123 0.334 43 Y C -0.685 175.066 175.900 -0.249 0.000 1.266 43 Y CA -1.239 56.780 58.100 -0.136 0.000 1.391 43 Y CB 1.792 40.057 38.460 -0.326 0.000 1.306 43 Y HN 0.570 8.974 8.280 0.206 0.000 0.558 44 c N 1.247 119.517 118.600 -0.550 0.000 2.888 44 c HA 0.372 4.861 4.570 -0.383 -0.149 0.308 44 c C -1.729 171.884 174.090 -0.794 0.000 1.213 44 c CA -1.153 54.851 56.329 -0.543 0.000 1.461 44 c CB 3.613 45.884 42.510 -0.399 0.000 1.934 44 c HN 0.638 8.573 8.230 -0.492 0.000 0.474 45 F N 1.130 120.721 119.950 -0.599 0.000 2.382 45 F HA 0.245 4.505 4.527 -0.444 0.000 0.361 45 F C 0.083 175.733 175.800 -0.250 0.000 1.109 45 F CA -1.003 56.731 58.000 -0.443 0.000 1.031 45 F CB 0.789 39.542 39.000 -0.413 0.000 1.234 45 F HN 0.789 8.945 8.300 -0.044 0.119 0.445 46 G N 2.504 111.296 108.800 -0.014 0.000 2.296 46 G HA2 -0.320 3.666 3.960 0.022 0.000 0.188 46 G HA3 -0.320 3.719 3.960 0.016 -0.070 0.188 46 G C -1.718 173.195 174.900 0.023 0.000 1.000 46 G CA 0.070 45.176 45.100 0.011 0.000 0.672 46 G HN 1.084 9.241 8.290 -0.052 0.101 0.483 47 L N -0.190 121.031 121.223 -0.003 0.000 2.927 47 L HA -0.405 4.126 4.340 0.084 -0.140 0.292 47 L C 0.120 177.047 176.870 0.095 0.000 1.088 47 L CA -0.029 54.846 54.840 0.059 0.000 0.969 47 L CB -2.331 39.763 42.059 0.058 0.000 1.399 47 L HN -0.297 7.896 8.230 -0.063 0.000 0.458 48 D N 6.248 126.737 120.400 0.149 0.000 2.214 48 D HA -0.048 4.653 4.640 0.102 0.000 0.217 48 D C 0.042 176.425 176.300 0.137 0.000 0.973 48 D CA 1.763 55.853 54.000 0.149 0.000 0.880 48 D CB 1.257 42.187 40.800 0.217 0.000 1.031 48 D HN 0.496 8.869 8.370 0.185 0.108 0.468 49 D N -0.517 119.997 120.400 0.190 0.000 2.357 49 D HA -0.053 4.643 4.640 0.094 0.000 0.242 49 D C -0.802 175.568 176.300 0.116 0.000 1.153 49 D CA 0.300 54.378 54.000 0.130 0.000 0.918 49 D CB 0.979 41.863 40.800 0.140 0.000 1.181 49 D HN -0.595 7.946 8.370 0.285 0.000 0.435 50 D N 2.030 122.477 120.400 0.079 0.000 2.336 50 D HA 0.058 4.789 4.640 0.151 0.000 0.248 50 D C -0.036 176.295 176.300 0.053 0.000 1.326 50 D CA -1.032 53.023 54.000 0.092 0.000 0.973 50 D CB 0.754 41.599 40.800 0.075 0.000 1.255 50 D HN 0.190 8.592 8.370 0.052 0.000 0.558 51 K N 3.042 123.464 120.400 0.037 0.000 2.009 51 K HA -0.194 4.102 4.320 -0.039 0.000 0.210 51 K C 0.589 177.207 176.600 0.031 0.000 1.049 51 K CA 1.353 57.633 56.287 -0.011 0.000 0.929 51 K CB 0.117 32.575 32.500 -0.071 0.000 0.714 51 K HN 0.334 8.628 8.250 0.073 0.000 0.440 52 A N -2.962 119.901 122.820 0.071 0.000 1.934 52 A HA 0.016 4.369 4.320 0.055 0.000 0.234 52 A C -1.569 176.072 177.584 0.095 0.000 2.521 52 A CA -0.145 51.932 52.037 0.067 0.000 2.053 52 A CB -0.128 18.903 19.000 0.052 0.000 0.479 52 A HN -0.325 7.937 8.150 0.109 -0.047 0.942 53 V N -2.841 117.139 119.914 0.111 0.000 2.763 53 V HA 0.083 4.422 4.120 0.168 -0.118 0.306 53 V C -0.573 175.587 176.094 0.110 0.000 1.059 53 V CA 0.637 63.017 62.300 0.133 0.000 1.138 53 V CB 0.287 32.183 31.823 0.121 0.000 0.940 53 V HN 0.277 8.994 8.190 0.101 -0.467 0.489 54 L N 5.376 126.693 121.223 0.157 0.000 2.476 54 L HA 0.045 4.442 4.340 0.095 0.000 0.255 54 L C 0.214 177.098 176.870 0.023 0.000 1.218 54 L CA -0.186 54.736 54.840 0.136 0.000 0.819 54 L CB 0.996 43.214 42.059 0.265 0.000 1.119 54 L HN 0.370 8.634 8.230 0.214 0.095 0.485 55 K N 1.288 121.674 120.400 -0.023 0.000 2.263 55 K HA -0.003 4.255 4.320 -0.103 0.000 0.282 55 K C -1.238 175.222 176.600 -0.233 0.000 1.089 55 K CA -0.195 56.033 56.287 -0.099 0.000 0.907 55 K CB -1.476 30.997 32.500 -0.046 0.000 1.148 55 K HN 0.052 8.322 8.250 0.032 0.000 0.470 56 I N 1.073 121.410 120.570 -0.389 0.000 2.529 56 I HA 0.024 3.745 4.170 -0.749 0.000 0.284 56 I C -0.276 175.665 176.117 -0.292 0.000 1.082 56 I CA -0.224 60.735 61.300 -0.569 0.000 1.406 56 I CB 0.574 38.128 38.000 -0.743 0.000 1.405 56 I HN 0.010 8.036 8.210 -0.306 0.000 0.548 57 K N 4.947 125.210 120.400 -0.229 0.000 2.258 57 K HA -0.055 4.205 4.320 -0.100 0.000 0.264 57 K C 0.421 176.951 176.600 -0.116 0.000 1.007 57 K CA -0.123 56.090 56.287 -0.123 0.000 0.941 57 K CB 0.812 33.269 32.500 -0.071 0.000 0.966 57 K HN -0.089 7.998 8.250 -0.272 0.000 0.480 58 D N 3.106 123.462 120.400 -0.075 0.000 2.087 58 D HA -0.362 4.235 4.640 -0.072 0.000 0.192 58 D C 1.713 177.990 176.300 -0.039 0.000 0.993 58 D CA 4.474 58.440 54.000 -0.057 0.000 0.828 58 D CB 0.124 40.904 40.800 -0.034 0.000 0.968 58 D HN 0.332 8.665 8.370 -0.061 0.000 0.448 59 A N -2.214 120.593 122.820 -0.022 0.000 1.948 59 A HA -0.211 4.120 4.320 0.018 0.000 0.220 59 A C 2.662 180.271 177.584 0.042 0.000 1.177 59 A CA 3.266 55.306 52.037 0.005 0.000 0.636 59 A CB -0.840 18.154 19.000 -0.010 0.000 0.815 59 A HN 0.386 8.520 8.150 -0.026 0.000 0.449 60 T N -0.703 113.856 114.554 0.008 0.000 2.812 60 T HA -0.293 4.182 4.350 0.208 0.000 0.264 60 T C 1.598 176.264 174.700 -0.057 0.000 1.042 60 T CA 3.771 65.900 62.100 0.049 0.000 1.140 60 T CB -0.301 68.567 68.868 -0.000 0.000 0.870 60 T HN -0.476 7.597 8.240 -0.040 0.144 0.445 61 K N 2.312 122.613 120.400 -0.164 0.000 1.991 61 K HA -0.363 3.704 4.320 -0.421 0.000 0.212 61 K C 1.432 177.985 176.600 -0.079 0.000 1.049 61 K CA 3.419 59.575 56.287 -0.218 0.000 0.932 61 K CB -0.199 32.201 32.500 -0.167 0.000 0.717 61 K HN 0.037 8.110 8.250 -0.140 0.092 0.441 62 S N -1.312 114.386 115.700 -0.004 0.000 2.359 62 S HA -0.315 4.183 4.470 0.047 0.000 0.223 62 S C 2.456 177.120 174.600 0.106 0.000 1.039 62 S CA 3.431 61.662 58.200 0.051 0.000 1.042 62 S CB 0.081 63.311 63.200 0.050 0.000 0.915 62 S HN 0.126 8.317 8.310 -0.022 0.106 0.439 63 Y N 3.341 123.641 120.300 -0.000 0.000 2.102 63 Y HA -0.360 4.206 4.550 0.026 0.000 0.280 63 Y C 0.722 176.665 175.900 0.072 0.000 1.178 63 Y CA 2.399 60.512 58.100 0.022 0.000 1.146 63 Y CB 0.096 38.558 38.460 0.004 0.000 0.968 63 Y HN -0.273 8.023 8.280 0.209 0.110 0.504 64 c N -3.601 114.904 118.600 -0.157 0.000 2.480 64 c HA 0.179 4.645 4.570 -0.172 0.000 0.317 64 c C 0.281 174.503 174.090 0.220 0.000 1.300 64 c CA -0.895 55.383 56.329 -0.086 0.000 1.706 64 c CB -2.555 39.860 42.510 -0.158 0.000 1.840 64 c HN -0.073 7.952 8.230 -0.038 0.182 0.596 65 D N 2.960 123.464 120.400 0.175 0.000 2.584 65 D HA -0.028 4.877 4.640 0.442 0.000 0.254 65 D C 1.297 177.762 176.300 0.276 0.000 1.085 65 D CA 2.969 57.138 54.000 0.281 0.000 0.971 65 D CB 0.552 41.451 40.800 0.164 0.000 1.103 65 D HN -0.334 7.903 8.370 0.084 0.184 0.453 66 V N 0.497 120.505 119.914 0.157 0.000 2.370 66 V HA -0.489 3.751 4.120 0.104 -0.057 0.252 66 V C 1.543 177.699 176.094 0.103 0.000 1.068 66 V CA 3.389 65.755 62.300 0.110 0.000 1.061 66 V CB -0.624 31.246 31.823 0.078 0.000 0.656 66 V HN -0.283 7.984 8.190 0.127 0.000 0.455 67 Q N -2.559 117.312 119.800 0.118 0.000 2.094 67 Q HA -0.335 4.026 4.340 0.034 0.000 0.217 67 Q C 1.609 177.675 176.000 0.109 0.000 1.046 67 Q CA 2.544 58.417 55.803 0.116 0.000 0.911 67 Q CB -0.168 28.715 28.738 0.241 0.000 1.038 67 Q HN -0.099 8.211 8.270 0.122 0.033 0.422 68 I N -5.516 115.128 120.570 0.122 0.000 3.812 68 I HA -0.077 4.045 4.170 -0.081 0.000 0.292 68 I C 0.332 176.409 176.117 -0.067 0.000 1.206 68 I CA 0.830 62.073 61.300 -0.095 0.000 1.370 68 I CB 2.262 39.957 38.000 -0.509 0.000 1.328 68 I HN -0.353 8.018 8.210 0.267 0.000 0.453 69 I N 0.000 120.607 120.570 0.062 0.000 2.984 69 I HA 0.000 4.190 4.170 0.033 0.000 0.288 69 I CA 0.000 61.356 61.300 0.093 0.000 1.566 69 I CB 0.000 38.112 38.000 0.187 0.000 1.214 69 I HN 0.000 8.246 8.210 0.201 0.085 0.494