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 1ks6_6_A DATA FIRST_RESID 1 DATA SEQUENCE QLPRLcKFcD VKATTcSNQD QcTSNcNITS IcEKNNEVcA AVWRRNDENV DATA SEQUENCE TLETIcHDPQ KRLYGHMLDD SSSEQcVMKE KKDDGGLMFM cScTGEEcND DATA SEQUENCE VLIFSAI 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 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 1 Q C 0.000 176.002 176.000 0.003 0.000 1.003 1 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 1 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 2 L N -0.247 120.978 121.223 0.003 0.000 3.887 2 L HA -0.168 4.175 4.340 0.005 0.000 0.546 2 L C -1.465 175.410 176.870 0.008 0.000 1.196 2 L CA 0.021 54.864 54.840 0.005 0.000 0.777 2 L CB -1.591 40.471 42.059 0.005 0.000 1.346 2 L HN 0.264 8.494 8.230 0.001 0.000 0.810 3 P HA -0.087 4.338 4.420 0.008 0.000 0.237 3 P C -0.747 176.560 177.300 0.012 0.000 1.178 3 P CA 0.672 63.777 63.100 0.009 0.000 0.766 3 P CB 0.313 32.017 31.700 0.007 0.000 0.876 4 R N -1.349 119.160 120.500 0.015 0.000 2.513 4 R HA 0.179 4.531 4.340 0.021 0.000 0.301 4 R C -1.971 174.346 176.300 0.028 0.000 0.968 4 R CA -0.814 55.298 56.100 0.021 0.000 0.872 4 R CB 2.185 32.498 30.300 0.021 0.000 1.177 4 R HN -0.485 7.721 8.270 0.013 0.072 0.444 5 L N 4.684 125.928 121.223 0.034 0.000 2.410 5 L HA 0.484 4.983 4.340 0.045 -0.132 0.270 5 L C -1.545 175.359 176.870 0.057 0.000 0.983 5 L CA -1.003 53.862 54.840 0.043 0.000 0.822 5 L CB 3.775 45.855 42.059 0.035 0.000 1.285 5 L HN 0.359 8.608 8.230 0.031 0.000 0.409 6 c N 1.875 120.524 118.600 0.081 0.000 3.241 6 c HA 0.321 4.936 4.570 0.075 0.000 0.312 6 c C -1.615 172.553 174.090 0.130 0.000 1.350 6 c CA -0.951 55.436 56.329 0.097 0.000 1.415 6 c CB 4.792 47.366 42.510 0.107 0.000 1.770 6 c HN 1.119 9.402 8.230 0.087 0.000 0.466 7 K N 0.128 120.598 120.400 0.116 0.000 2.202 7 K HA 0.499 5.189 4.320 0.140 -0.286 0.264 7 K C -1.119 175.593 176.600 0.187 0.000 1.010 7 K CA -0.516 55.850 56.287 0.132 0.000 0.940 7 K CB 1.552 34.103 32.500 0.087 0.000 0.983 7 K HN 0.141 8.622 8.250 0.089 -0.177 0.475 8 F N 4.303 124.279 119.950 0.044 0.000 2.949 8 F HA 0.234 4.971 4.527 0.051 -0.180 0.376 8 F C -1.427 174.400 175.800 0.043 0.000 1.205 8 F CA -0.940 57.086 58.000 0.044 0.000 1.155 8 F CB 1.857 40.879 39.000 0.037 0.000 1.495 8 F HN -0.495 7.952 8.300 0.245 0.000 0.551 9 c N 6.138 124.754 118.600 0.026 0.000 2.698 9 c HA 0.524 5.176 4.570 0.136 0.000 0.309 9 c C -1.498 172.587 174.090 -0.009 0.000 1.186 9 c CA -2.889 53.477 56.329 0.062 0.000 1.474 9 c CB 3.733 46.282 42.510 0.065 0.000 2.020 9 c HN 1.121 9.143 8.230 -0.115 0.139 0.474 10 D N 2.310 122.730 120.400 0.033 0.000 2.371 10 D HA -0.066 4.567 4.640 -0.012 0.000 0.242 10 D C -0.580 175.728 176.300 0.013 0.000 1.218 10 D CA 0.175 54.185 54.000 0.016 0.000 0.945 10 D CB 0.653 41.478 40.800 0.041 0.000 1.137 10 D HN 0.097 8.508 8.370 0.069 0.000 0.464 11 V N -0.807 119.114 119.914 0.011 0.000 2.415 11 V HA -0.136 4.178 4.120 0.002 -0.192 0.267 11 V C -1.039 175.046 176.094 -0.015 0.000 1.042 11 V CA -0.326 61.971 62.300 -0.003 0.000 1.000 11 V CB -0.778 31.037 31.823 -0.013 0.000 1.015 11 V HN 0.084 8.285 8.190 0.017 0.000 0.478 12 K N 5.482 125.874 120.400 -0.013 0.000 2.480 12 K HA 0.305 4.611 4.320 -0.024 0.000 0.258 12 K C -1.399 175.186 176.600 -0.024 0.000 0.990 12 K CA -2.858 53.420 56.287 -0.014 0.000 0.857 12 K CB 2.325 34.829 32.500 0.007 0.000 1.384 12 K HN -0.499 7.751 8.250 -0.001 0.000 0.446 13 A N 2.305 125.108 122.820 -0.028 0.000 2.540 13 A HA 0.005 4.514 4.320 -0.063 -0.226 0.264 13 A C 0.093 177.678 177.584 0.003 0.000 1.080 13 A CA 1.105 53.123 52.037 -0.031 0.000 0.776 13 A CB -1.217 17.768 19.000 -0.025 0.000 1.011 13 A HN 0.508 8.644 8.150 -0.024 0.000 0.514 14 T N 3.415 117.980 114.554 0.018 0.000 2.952 14 T HA 0.230 4.626 4.350 0.075 0.000 0.286 14 T C -0.157 174.614 174.700 0.118 0.000 1.024 14 T CA -1.942 60.214 62.100 0.092 0.000 1.029 14 T CB 1.407 70.384 68.868 0.182 0.000 1.094 14 T HN 0.791 8.871 8.240 -0.029 0.143 0.515 15 T N 2.898 117.522 114.554 0.118 0.000 3.215 15 T HA 0.170 4.573 4.350 0.088 0.000 0.271 15 T C -0.797 173.951 174.700 0.081 0.000 1.012 15 T CA -0.862 61.290 62.100 0.088 0.000 0.899 15 T CB -0.428 68.465 68.868 0.040 0.000 1.089 15 T HN 0.082 8.386 8.240 0.107 0.000 0.552 16 c N 2.114 120.814 118.600 0.167 0.000 2.452 16 c HA 0.138 4.624 4.570 -0.140 0.000 0.379 16 c C -0.681 173.229 174.090 -0.299 0.000 1.275 16 c CA 0.549 56.836 56.329 -0.071 0.000 2.056 16 c CB 0.574 43.022 42.510 -0.103 0.000 2.506 16 c HN -0.551 7.793 8.230 0.319 0.077 0.560 17 S N 3.820 119.148 115.700 -0.619 0.000 2.718 17 S HA 0.159 4.289 4.470 -0.567 0.000 0.300 17 S C -1.364 172.243 174.600 -1.655 0.000 1.117 17 S CA -1.557 56.159 58.200 -0.806 0.000 1.002 17 S CB 2.700 65.659 63.200 -0.401 0.000 1.092 17 S HN 0.041 8.051 8.310 -0.500 0.000 0.542 18 N N 0.611 118.383 118.700 -1.547 0.000 3.027 18 N HA -0.198 2.330 4.740 -3.687 0.000 0.309 18 N C -1.134 173.930 175.510 -0.743 0.000 1.222 18 N CA 0.234 52.270 53.050 -1.691 0.000 1.187 18 N CB -1.059 36.918 38.487 -0.849 0.000 1.458 18 N HN 0.290 8.104 8.380 -0.943 0.000 0.535 19 Q N 0.083 119.487 119.800 -0.660 0.000 2.215 19 Q HA 0.169 4.403 4.340 -0.178 0.000 0.256 19 Q C 0.369 176.378 176.000 0.014 0.000 0.972 19 Q CA -1.885 53.783 55.803 -0.225 0.000 0.889 19 Q CB 1.822 30.426 28.738 -0.222 0.000 1.281 19 Q HN -0.142 7.433 8.270 -1.062 0.058 0.456 20 D N -0.274 120.133 120.400 0.012 0.000 2.220 20 D HA -0.443 4.350 4.640 0.059 -0.118 0.198 20 D C -0.192 176.139 176.300 0.051 0.000 1.001 20 D CA 3.155 57.179 54.000 0.039 0.000 0.875 20 D CB 0.385 41.191 40.800 0.009 0.000 0.921 20 D HN 0.343 8.698 8.370 -0.025 0.000 0.454 21 Q N -3.980 115.843 119.800 0.039 0.000 2.271 21 Q HA 0.079 4.448 4.340 0.049 0.000 0.268 21 Q C -2.324 173.693 176.000 0.028 0.000 1.021 21 Q CA -0.825 55.000 55.803 0.037 0.000 0.802 21 Q CB 2.737 31.479 28.738 0.006 0.000 1.282 21 Q HN -0.502 7.739 8.270 0.003 0.031 0.431 22 c N 4.052 122.695 118.600 0.071 0.000 3.213 22 c HA 0.660 5.201 4.570 -0.049 0.000 0.319 22 c C -1.563 172.552 174.090 0.041 0.000 1.386 22 c CA -1.712 54.632 56.329 0.026 0.000 1.494 22 c CB 4.183 46.726 42.510 0.054 0.000 1.905 22 c HN 0.512 8.718 8.230 0.087 0.077 0.456 23 T N 1.848 116.417 114.554 0.025 0.000 2.940 23 T HA 0.426 4.876 4.350 0.046 -0.073 0.288 23 T C -0.511 174.238 174.700 0.083 0.000 1.033 23 T CA -1.077 61.050 62.100 0.046 0.000 1.033 23 T CB 2.355 71.241 68.868 0.030 0.000 1.079 23 T HN 0.168 8.402 8.240 -0.010 0.000 0.496 24 S N 1.810 117.562 115.700 0.086 0.000 2.470 24 S HA -0.083 4.480 4.470 0.154 0.000 0.225 24 S C 0.423 175.086 174.600 0.105 0.000 1.006 24 S CA 1.816 60.083 58.200 0.112 0.000 0.934 24 S CB 0.231 63.485 63.200 0.089 0.000 0.778 24 S HN 0.195 8.691 8.310 0.068 -0.145 0.517 25 N N -2.675 116.072 118.700 0.079 0.000 2.961 25 N HA -0.265 4.508 4.740 0.055 0.000 0.223 25 N C -0.945 174.603 175.510 0.063 0.000 0.866 25 N CA 1.649 54.739 53.050 0.068 0.000 1.030 25 N CB -1.265 37.271 38.487 0.080 0.000 1.037 25 N HN 0.357 8.749 8.380 0.067 0.029 0.608 26 c N -2.385 116.256 118.600 0.068 0.000 2.705 26 c HA -0.001 4.609 4.570 0.065 0.000 0.382 26 c C -0.718 173.409 174.090 0.062 0.000 1.322 26 c CA 1.061 57.430 56.329 0.067 0.000 2.290 26 c CB 0.620 43.173 42.510 0.072 0.000 2.650 26 c HN 0.012 8.150 8.230 0.075 0.137 0.695 27 N N -0.471 118.268 118.700 0.066 0.000 2.598 27 N HA 0.146 4.918 4.740 0.054 0.000 0.295 27 N C -1.405 174.145 175.510 0.066 0.000 1.729 27 N CA -0.006 53.079 53.050 0.058 0.000 0.877 27 N CB 0.320 38.835 38.487 0.047 0.000 1.405 27 N HN 0.189 8.614 8.380 0.073 0.000 0.491 28 I N -1.228 119.394 120.570 0.087 0.000 2.828 28 I HA 0.134 4.349 4.170 0.075 0.000 0.302 28 I C -1.563 174.618 176.117 0.107 0.000 1.101 28 I CA -0.965 60.396 61.300 0.101 0.000 1.031 28 I CB 4.388 42.477 38.000 0.150 0.000 1.231 28 I HN -0.563 7.702 8.210 0.093 0.000 0.427 29 T N 6.050 120.654 114.554 0.083 0.000 2.912 29 T HA 0.570 5.106 4.350 0.093 -0.130 0.326 29 T C -1.177 173.561 174.700 0.063 0.000 1.080 29 T CA -1.148 60.997 62.100 0.075 0.000 1.000 29 T CB 1.177 70.073 68.868 0.047 0.000 1.008 29 T HN 0.149 8.427 8.240 0.063 0.000 0.473 30 S N 6.983 122.747 115.700 0.108 0.000 2.457 30 S HA 0.348 4.796 4.470 -0.037 0.000 0.289 30 S C -1.103 173.530 174.600 0.054 0.000 1.163 30 S CA -1.292 56.943 58.200 0.058 0.000 1.078 30 S CB 0.894 64.207 63.200 0.189 0.000 0.987 30 S HN 1.144 9.440 8.310 0.163 0.112 0.482 31 I N 3.622 124.196 120.570 0.006 0.000 2.395 31 I HA 0.177 4.534 4.170 0.027 -0.171 0.289 31 I C 0.783 176.910 176.117 0.017 0.000 1.023 31 I CA -0.118 61.189 61.300 0.013 0.000 1.350 31 I CB 1.167 39.165 38.000 -0.004 0.000 1.409 31 I HN 0.357 8.548 8.210 -0.033 0.000 0.507 32 c N 8.711 127.329 118.600 0.029 0.000 2.683 32 c HA 0.278 4.865 4.570 0.028 0.000 0.371 32 c C 0.846 174.946 174.090 0.016 0.000 1.330 32 c CA -1.398 54.949 56.329 0.030 0.000 1.664 32 c CB -2.395 40.142 42.510 0.045 0.000 2.051 32 c HN 0.482 8.730 8.230 0.031 0.000 0.544 33 E N 2.263 122.467 120.200 0.007 0.000 2.515 33 E HA -0.259 4.094 4.350 0.005 0.000 0.201 33 E C -0.014 176.587 176.600 0.002 0.000 1.071 33 E CA 1.930 58.331 56.400 0.003 0.000 0.880 33 E CB -0.485 29.213 29.700 -0.002 0.000 0.828 33 E HN 0.327 8.643 8.360 0.003 0.046 0.540 34 K N -1.865 118.537 120.400 0.003 0.000 2.486 34 K HA -0.184 4.135 4.320 -0.001 0.000 0.194 34 K C 0.653 177.253 176.600 -0.000 0.000 1.033 34 K CA 0.251 56.538 56.287 0.001 0.000 1.004 34 K CB -0.208 32.294 32.500 0.002 0.000 0.798 34 K HN -0.389 7.776 8.250 0.007 0.089 0.495 35 N N -1.964 116.738 118.700 0.003 0.000 2.282 35 N HA -0.375 4.368 4.740 0.004 0.000 0.222 35 N C -0.777 174.731 175.510 -0.003 0.000 0.937 35 N CA 3.089 56.140 53.050 0.001 0.000 2.775 35 N CB -1.553 36.933 38.487 -0.001 0.000 0.817 35 N HN 0.079 8.293 8.380 0.006 0.170 0.463 36 N N 0.421 119.116 118.700 -0.007 0.000 2.413 36 N HA -0.085 4.644 4.740 -0.018 0.000 0.207 36 N C -1.367 174.130 175.510 -0.021 0.000 1.206 36 N CA 0.955 53.995 53.050 -0.017 0.000 0.832 36 N CB 0.533 39.008 38.487 -0.020 0.000 1.037 36 N HN 0.160 8.396 8.380 -0.006 0.140 0.467 37 E N -1.772 118.425 120.200 -0.005 0.000 2.191 37 E HA 0.154 4.497 4.350 -0.012 0.000 0.263 37 E C -1.518 175.093 176.600 0.018 0.000 0.881 37 E CA -0.903 55.502 56.400 0.007 0.000 0.757 37 E CB 1.790 31.509 29.700 0.033 0.000 1.147 37 E HN -0.348 7.875 8.360 0.002 0.138 0.414 38 V N -1.511 118.412 119.914 0.014 0.000 3.166 38 V HA 0.369 4.506 4.120 0.029 0.000 0.317 38 V C -1.484 174.640 176.094 0.050 0.000 1.136 38 V CA -3.273 59.043 62.300 0.026 0.000 1.035 38 V CB 2.896 34.725 31.823 0.010 0.000 1.110 38 V HN -0.115 8.072 8.190 -0.006 0.000 0.450 39 c N -1.060 117.570 118.600 0.051 0.000 2.394 39 c HA 0.147 4.761 4.570 0.074 0.000 0.362 39 c C -1.040 173.084 174.090 0.056 0.000 1.268 39 c CA -1.279 55.086 56.329 0.060 0.000 1.828 39 c CB -2.436 40.107 42.510 0.055 0.000 2.442 39 c HN 0.302 8.455 8.230 0.041 0.102 0.549 40 A N 3.986 126.842 122.820 0.061 0.000 2.359 40 A HA 0.873 5.397 4.320 0.067 -0.163 0.303 40 A C -2.702 174.912 177.584 0.049 0.000 1.066 40 A CA -1.526 50.553 52.037 0.070 0.000 0.730 40 A CB 3.434 22.510 19.000 0.126 0.000 1.211 40 A HN 0.860 9.042 8.150 0.053 0.000 0.439 41 A N 4.090 126.950 122.820 0.066 0.000 2.353 41 A HA 1.043 5.595 4.320 0.069 -0.190 0.299 41 A C -2.105 175.563 177.584 0.141 0.000 1.089 41 A CA -1.685 50.404 52.037 0.087 0.000 0.736 41 A CB 3.237 22.289 19.000 0.086 0.000 1.195 41 A HN 0.934 9.021 8.150 0.066 0.103 0.447 42 V N 4.331 124.357 119.914 0.186 0.000 2.409 42 V HA 0.751 5.119 4.120 0.283 -0.077 0.291 42 V C -2.643 173.641 176.094 0.316 0.000 1.020 42 V CA -2.623 59.839 62.300 0.270 0.000 0.848 42 V CB 2.515 34.525 31.823 0.313 0.000 0.990 42 V HN 0.735 9.018 8.190 0.156 0.000 0.430 43 W N 10.975 132.404 121.300 0.215 0.000 2.376 43 W HA 0.499 5.360 4.660 0.139 -0.117 0.312 43 W C -2.507 174.151 176.519 0.231 0.000 1.060 43 W CA -1.872 55.607 57.345 0.223 0.000 1.221 43 W CB 2.216 31.902 29.460 0.377 0.000 1.281 43 W HN 1.111 9.565 8.180 0.588 0.080 0.456 44 R N 7.275 127.454 120.500 -0.536 0.000 2.732 44 R HA 1.001 5.340 4.340 -0.288 -0.172 0.278 44 R C -1.338 174.286 176.300 -1.127 0.000 0.976 44 R CA -1.856 53.888 56.100 -0.593 0.000 0.963 44 R CB 3.049 33.127 30.300 -0.370 0.000 1.150 44 R HN 1.233 9.070 8.270 -0.544 0.107 0.478 45 R N -0.239 119.774 120.500 -0.812 0.000 2.539 45 R HA 0.352 4.314 4.340 -0.630 0.000 0.295 45 R C -2.400 173.740 176.300 -0.267 0.000 1.138 45 R CA -1.005 54.710 56.100 -0.643 0.000 0.936 45 R CB 1.279 31.172 30.300 -0.678 0.000 1.182 45 R HN 1.391 9.255 8.270 -0.460 0.130 0.459 46 N N 3.359 121.934 118.700 -0.209 0.000 2.392 46 N HA 0.309 5.079 4.740 -0.089 -0.083 0.283 46 N C -0.278 175.182 175.510 -0.083 0.000 1.003 46 N CA -1.399 51.580 53.050 -0.119 0.000 0.892 46 N CB 2.075 40.492 38.487 -0.117 0.000 1.193 46 N HN 0.462 8.587 8.380 -0.243 0.109 0.487 47 D N 4.075 124.446 120.400 -0.050 0.000 4.401 47 D HA -0.534 4.093 4.640 -0.020 0.000 0.275 47 D C -0.165 176.115 176.300 -0.034 0.000 0.559 47 D CA 3.673 57.653 54.000 -0.033 0.000 1.014 47 D CB -0.442 40.339 40.800 -0.032 0.000 0.502 47 D HN 0.493 8.839 8.370 -0.040 0.000 0.351 48 E N 0.433 120.610 120.200 -0.038 0.000 2.734 48 E HA 0.161 4.495 4.350 -0.026 0.000 0.211 48 E C -1.394 175.178 176.600 -0.046 0.000 0.991 48 E CA -0.758 55.622 56.400 -0.033 0.000 1.065 48 E CB 1.386 31.073 29.700 -0.022 0.000 1.047 48 E HN 0.422 8.757 8.360 -0.041 0.000 0.470 49 N N 1.177 119.833 118.700 -0.073 0.000 2.626 49 N HA 0.257 4.954 4.740 -0.072 0.000 0.249 49 N C -1.953 173.463 175.510 -0.158 0.000 1.021 49 N CA -0.474 52.521 53.050 -0.092 0.000 0.886 49 N CB 1.960 40.397 38.487 -0.084 0.000 1.149 49 N HN 0.777 8.970 8.380 -0.080 0.138 0.517 50 V N 6.115 125.928 119.914 -0.168 0.000 2.383 50 V HA 0.241 4.193 4.120 -0.472 -0.115 0.275 50 V C -0.849 175.073 176.094 -0.286 0.000 1.036 50 V CA -0.213 61.893 62.300 -0.324 0.000 0.889 50 V CB 1.531 33.217 31.823 -0.229 0.000 0.985 50 V HN 0.538 8.667 8.190 -0.100 0.000 0.459 51 T N 5.475 119.797 114.554 -0.387 0.000 2.829 51 T HA 0.741 5.157 4.350 -0.144 -0.153 0.280 51 T C -1.740 172.808 174.700 -0.254 0.000 0.999 51 T CA -2.426 59.528 62.100 -0.243 0.000 0.983 51 T CB 2.733 71.481 68.868 -0.200 0.000 0.968 51 T HN 0.582 8.417 8.240 -0.517 0.094 0.446 52 L N 4.728 125.915 121.223 -0.060 0.000 2.362 52 L HA 0.681 5.210 4.340 0.076 -0.143 0.275 52 L C -1.925 174.984 176.870 0.065 0.000 0.998 52 L CA -1.478 53.409 54.840 0.078 0.000 0.820 52 L CB 3.430 45.645 42.059 0.260 0.000 1.270 52 L HN 0.503 8.718 8.230 -0.024 0.000 0.415 53 E N 6.409 126.660 120.200 0.085 0.000 2.222 53 E HA 0.512 4.877 4.350 0.026 0.000 0.267 53 E C -1.825 174.799 176.600 0.040 0.000 0.884 53 E CA -1.962 54.470 56.400 0.054 0.000 0.764 53 E CB 4.422 34.175 29.700 0.088 0.000 1.169 53 E HN 0.881 9.207 8.360 0.125 0.109 0.413 54 T N 7.259 121.794 114.554 -0.032 0.000 2.928 54 T HA 0.731 5.230 4.350 -0.025 -0.165 0.296 54 T C -1.286 173.268 174.700 -0.245 0.000 1.000 54 T CA -0.374 61.690 62.100 -0.059 0.000 0.989 54 T CB 1.548 70.421 68.868 0.009 0.000 1.005 54 T HN 0.580 8.786 8.240 -0.057 0.000 0.442 55 I N -0.058 120.344 120.570 -0.280 0.000 2.961 55 I HA 0.434 4.306 4.170 -0.733 -0.143 0.303 55 I C -1.646 174.380 176.117 -0.152 0.000 1.505 55 I CA -1.827 59.109 61.300 -0.607 0.000 0.964 55 I CB 3.151 40.473 38.000 -1.130 0.000 1.348 55 I HN 0.679 8.810 8.210 -0.131 0.000 0.508 56 c N 4.903 123.548 118.600 0.074 0.000 2.305 56 c HA 0.412 5.264 4.570 0.122 -0.209 0.378 56 c C -0.343 173.847 174.090 0.166 0.000 1.047 56 c CA 0.249 56.686 56.329 0.179 0.000 1.385 56 c CB -2.512 40.157 42.510 0.265 0.000 1.825 56 c HN 0.400 8.771 8.230 0.235 0.000 0.508 57 H N 6.809 125.884 119.070 0.008 0.000 2.569 57 H HA 0.148 4.713 4.556 0.015 0.000 0.357 57 H C -1.665 173.663 175.328 -0.000 0.000 1.153 57 H CA -0.599 55.446 56.048 -0.005 0.000 1.193 57 H CB 3.659 33.389 29.762 -0.053 0.000 1.602 57 H HN -0.431 7.941 8.280 0.154 0.000 0.523 58 D N 2.648 122.565 120.400 -0.804 0.000 2.351 58 D HA 0.223 4.712 4.640 -0.251 0.000 0.251 58 D C -0.758 175.216 176.300 -0.543 0.000 1.137 58 D CA -1.524 52.165 54.000 -0.518 0.000 0.879 58 D CB 1.005 41.590 40.800 -0.359 0.000 1.181 58 D HN 0.112 7.917 8.370 -0.943 0.000 0.448 59 P HA -0.022 4.453 4.420 0.092 0.000 0.271 59 P C -1.371 175.919 177.300 -0.017 0.000 1.535 59 P CA 0.297 63.391 63.100 -0.011 0.000 0.820 59 P CB -0.846 30.859 31.700 0.009 0.000 1.606 60 Q N -1.685 118.071 119.800 -0.073 0.000 2.387 60 Q HA -0.082 4.247 4.340 -0.018 0.000 0.208 60 Q C 0.255 176.265 176.000 0.017 0.000 0.935 60 Q CA 1.285 57.067 55.803 -0.036 0.000 0.891 60 Q CB 1.810 30.506 28.738 -0.069 0.000 1.007 60 Q HN 0.207 8.198 8.270 -0.205 0.157 0.548 61 K N -0.061 120.375 120.400 0.060 0.000 2.154 61 K HA -0.024 4.328 4.320 0.053 0.000 0.264 61 K C -1.252 175.425 176.600 0.128 0.000 1.008 61 K CA -0.578 55.775 56.287 0.110 0.000 0.937 61 K CB 0.636 33.236 32.500 0.167 0.000 1.002 61 K HN -0.765 7.481 8.250 -0.007 0.000 0.469 62 R N 0.818 121.342 120.500 0.039 0.000 2.205 62 R HA 0.123 4.634 4.340 0.037 -0.148 0.342 62 R C -0.049 176.188 176.300 -0.105 0.000 1.058 62 R CA -1.451 54.651 56.100 0.004 0.000 0.904 62 R CB -1.221 29.085 30.300 0.012 0.000 1.089 62 R HN 0.221 8.505 8.270 0.023 0.000 0.471 63 L N 6.190 127.297 121.223 -0.194 0.000 2.349 63 L HA 0.106 4.119 4.340 -0.545 0.000 0.275 63 L C -0.613 175.991 176.870 -0.443 0.000 1.115 63 L CA 0.284 54.834 54.840 -0.483 0.000 0.820 63 L CB 1.176 42.845 42.059 -0.650 0.000 1.135 63 L HN -0.035 8.135 8.230 -0.100 0.000 0.445 64 Y N 1.390 121.508 120.300 -0.305 0.000 4.236 64 Y HA -0.411 3.957 4.550 -0.303 0.000 0.220 64 Y C 0.066 175.570 175.900 -0.660 0.000 1.115 64 Y CA 0.329 58.154 58.100 -0.459 0.000 1.811 64 Y CB -3.056 35.079 38.460 -0.542 0.000 1.581 64 Y HN 0.777 8.615 8.280 -0.736 0.000 0.643 65 G N -4.606 104.049 108.800 -0.241 0.000 2.147 65 G HA2 -0.448 3.502 3.960 -0.016 0.000 0.244 65 G HA3 -0.448 3.504 3.960 -0.013 0.000 0.244 65 G C -1.293 173.721 174.900 0.190 0.000 1.005 65 G CA 0.273 45.340 45.100 -0.054 0.000 0.713 65 G HN -0.370 7.754 8.290 -0.204 0.043 0.515 66 H N -1.087 117.997 119.070 0.024 0.000 2.572 66 H HA 0.434 4.990 4.556 0.000 0.000 0.359 66 H C -1.917 173.413 175.328 0.004 0.000 1.134 66 H CA -2.732 53.324 56.048 0.014 0.000 1.187 66 H CB 2.444 32.230 29.762 0.039 0.000 1.597 66 H HN 0.421 8.436 8.280 -0.113 0.197 0.524 67 M N 1.344 121.021 119.600 0.129 0.000 2.253 67 M HA 0.187 4.720 4.480 0.087 0.000 0.314 67 M C -1.131 175.205 176.300 0.059 0.000 1.019 67 M CA -1.092 54.256 55.300 0.079 0.000 0.932 67 M CB 2.258 34.889 32.600 0.052 0.000 1.606 67 M HN 0.234 8.588 8.290 0.108 0.000 0.430 68 L N 1.833 123.096 121.223 0.066 0.000 2.467 68 L HA -0.108 4.255 4.340 0.038 0.000 0.270 68 L C 0.356 177.241 176.870 0.025 0.000 1.205 68 L CA 0.774 55.642 54.840 0.047 0.000 0.828 68 L CB 0.580 42.676 42.059 0.063 0.000 1.101 68 L HN 0.297 8.579 8.230 0.086 0.000 0.479 69 D N 0.907 121.314 120.400 0.011 0.000 2.997 69 D HA 0.210 4.853 4.640 0.005 0.000 0.362 69 D C -1.234 175.066 176.300 0.000 0.000 1.298 69 D CA 0.290 54.292 54.000 0.003 0.000 0.756 69 D CB 1.260 42.057 40.800 -0.005 0.000 1.216 69 D HN 0.344 8.719 8.370 0.008 0.000 0.496 70 D N -1.076 119.326 120.400 0.004 0.000 4.570 70 D HA 0.181 4.821 4.640 0.000 0.000 0.218 70 D C -0.307 175.996 176.300 0.005 0.000 1.436 70 D CA 0.806 54.807 54.000 0.002 0.000 0.881 70 D CB 0.781 41.579 40.800 -0.003 0.000 1.344 70 D HN -0.016 8.359 8.370 0.010 0.000 0.934 71 S N -2.552 113.153 115.700 0.007 0.000 2.501 71 S HA -0.048 4.609 4.470 0.013 -0.179 0.220 71 S C 0.689 175.292 174.600 0.005 0.000 0.997 71 S CA 1.158 59.363 58.200 0.009 0.000 0.919 71 S CB 0.474 63.678 63.200 0.007 0.000 0.778 71 S HN -0.108 8.206 8.310 0.006 0.000 0.523 72 S N 0.045 115.746 115.700 0.003 0.000 2.575 72 S HA -0.054 4.417 4.470 0.002 0.000 0.215 72 S C -0.218 174.383 174.600 0.002 0.000 0.966 72 S CA -0.353 57.848 58.200 0.002 0.000 0.911 72 S CB -0.134 63.066 63.200 -0.000 0.000 0.780 72 S HN -0.265 8.010 8.310 0.002 0.037 0.514 73 S N 1.018 116.720 115.700 0.002 0.000 2.584 73 S HA 0.016 4.487 4.470 0.001 0.000 0.273 73 S C 0.804 175.405 174.600 0.002 0.000 1.311 73 S CA -0.938 57.262 58.200 0.001 0.000 1.034 73 S CB 1.029 64.228 63.200 -0.001 0.000 0.939 73 S HN -0.460 7.677 8.310 0.002 0.175 0.513 74 E N 3.725 123.927 120.200 0.002 0.000 2.106 74 E HA -0.218 4.135 4.350 0.005 0.000 0.192 74 E C 0.245 176.847 176.600 0.003 0.000 0.984 74 E CA 1.878 58.280 56.400 0.003 0.000 0.806 74 E CB 0.287 29.989 29.700 0.003 0.000 0.750 74 E HN 0.472 8.832 8.360 0.001 0.000 0.458 75 Q N -1.214 118.586 119.800 -0.001 0.000 2.325 75 Q HA 0.075 4.414 4.340 -0.002 0.000 0.262 75 Q C -1.190 174.805 176.000 -0.009 0.000 0.968 75 Q CA -0.823 54.977 55.803 -0.004 0.000 0.877 75 Q CB 1.238 29.972 28.738 -0.006 0.000 1.253 75 Q HN -0.547 7.722 8.270 -0.001 0.000 0.448 76 c N 5.462 124.055 118.600 -0.011 0.000 2.499 76 c HA 0.001 4.563 4.570 -0.013 0.000 0.386 76 c C -1.030 173.031 174.090 -0.048 0.000 1.293 76 c CA 0.494 56.811 56.329 -0.019 0.000 1.884 76 c CB -0.277 42.227 42.510 -0.009 0.000 2.509 76 c HN 0.347 8.573 8.230 -0.007 0.000 0.566 77 V N 7.602 127.484 119.914 -0.054 0.000 2.581 77 V HA 0.240 4.359 4.120 -0.122 -0.073 0.303 77 V C -1.552 174.472 176.094 -0.117 0.000 1.041 77 V CA -2.114 60.132 62.300 -0.089 0.000 0.907 77 V CB 3.626 35.419 31.823 -0.049 0.000 0.994 77 V HN 0.031 8.200 8.190 -0.035 0.000 0.442 78 M N 7.350 126.799 119.600 -0.251 0.000 2.143 78 M HA 0.048 4.466 4.480 -0.104 0.000 0.348 78 M C -1.258 175.112 176.300 0.117 0.000 1.375 78 M CA -1.883 53.293 55.300 -0.206 0.000 1.124 78 M CB -1.631 30.372 32.600 -0.994 0.000 1.669 78 M HN 1.038 8.967 8.290 -0.366 0.141 0.469 79 K N 3.823 124.244 120.400 0.035 0.000 2.098 79 K HA 0.096 4.370 4.320 -0.076 0.000 0.261 79 K C -1.268 174.900 176.600 -0.719 0.000 0.987 79 K CA -0.998 55.199 56.287 -0.150 0.000 0.916 79 K CB 2.425 34.844 32.500 -0.134 0.000 1.039 79 K HN -0.515 7.748 8.250 0.022 0.000 0.455 80 E N 2.164 121.863 120.200 -0.835 0.000 2.073 80 E HA 0.143 2.999 4.350 -2.490 0.000 0.269 80 E C -0.994 175.208 176.600 -0.663 0.000 0.917 80 E CA -1.215 54.401 56.400 -1.308 0.000 0.757 80 E CB 0.097 29.373 29.700 -0.707 0.000 1.111 80 E HN 0.163 8.278 8.360 -0.410 0.000 0.410 81 K N 5.232 125.206 120.400 -0.710 0.000 2.166 81 K HA 0.244 4.329 4.320 -0.392 0.000 0.245 81 K C -0.778 175.578 176.600 -0.406 0.000 0.967 81 K CA -1.655 54.281 56.287 -0.585 0.000 0.863 81 K CB 2.373 34.255 32.500 -1.029 0.000 1.107 81 K HN -0.415 7.312 8.250 -0.870 0.000 0.436 82 K N 1.182 121.449 120.400 -0.222 0.000 2.320 82 K HA -0.189 4.087 4.320 -0.072 0.000 0.273 82 K C -0.644 175.945 176.600 -0.019 0.000 1.146 82 K CA 0.803 57.039 56.287 -0.085 0.000 1.144 82 K CB -0.470 32.011 32.500 -0.031 0.000 0.878 82 K HN 0.257 8.389 8.250 -0.197 0.000 0.458 83 D N 3.445 123.843 120.400 -0.002 0.000 2.462 83 D HA 0.163 4.874 4.640 0.117 0.000 0.245 83 D C -1.090 175.239 176.300 0.047 0.000 1.122 83 D CA -0.712 53.328 54.000 0.066 0.000 0.864 83 D CB 2.491 43.346 40.800 0.092 0.000 1.098 83 D HN -0.145 8.214 8.370 -0.020 0.000 0.541 84 D N 2.023 122.447 120.400 0.041 0.000 2.249 84 D HA 0.084 4.739 4.640 0.025 0.000 0.246 84 D C 0.743 177.051 176.300 0.014 0.000 1.114 84 D CA 0.189 54.204 54.000 0.025 0.000 0.854 84 D CB 0.888 41.700 40.800 0.021 0.000 1.132 84 D HN 0.252 8.652 8.370 0.051 0.000 0.461 85 G N 4.546 113.351 108.800 0.009 0.000 2.194 85 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.236 85 G HA3 -0.271 3.682 3.960 -0.011 0.000 0.236 85 G C -1.418 173.473 174.900 -0.015 0.000 0.987 85 G CA -0.321 44.776 45.100 -0.005 0.000 0.635 85 G HN 0.597 8.895 8.290 0.014 0.000 0.520 86 G N -2.455 106.344 108.800 -0.002 0.000 2.402 86 G HA2 -0.004 3.986 3.960 -0.010 0.000 0.301 86 G HA3 -0.004 3.924 3.960 -0.056 -0.002 0.301 86 G C -2.152 172.766 174.900 0.031 0.000 1.615 86 G CA 0.108 45.199 45.100 -0.015 0.000 0.889 86 G HN -0.922 7.303 8.290 0.016 0.074 0.647 87 L N 1.167 122.433 121.223 0.071 0.000 2.331 87 L HA 0.082 4.553 4.340 0.218 0.000 0.278 87 L C -0.979 176.038 176.870 0.244 0.000 1.106 87 L CA 0.017 55.000 54.840 0.238 0.000 0.824 87 L CB 1.158 43.474 42.059 0.428 0.000 1.142 87 L HN 0.196 8.445 8.230 0.031 0.000 0.443 88 M N 2.347 122.144 119.600 0.329 0.000 2.142 88 M HA 0.282 5.040 4.480 0.260 -0.123 0.299 88 M C -1.678 174.889 176.300 0.445 0.000 0.960 88 M CA -0.464 55.040 55.300 0.340 0.000 0.920 88 M CB 1.957 34.717 32.600 0.267 0.000 1.541 88 M HN 1.160 10.118 8.290 0.231 -0.529 0.429 89 F N 4.322 124.456 119.950 0.307 0.000 2.469 89 F HA 0.897 5.701 4.527 0.139 -0.194 0.332 89 F C -0.829 175.102 175.800 0.218 0.000 1.103 89 F CA -1.945 56.203 58.000 0.248 0.000 0.979 89 F CB 2.907 42.086 39.000 0.297 0.000 1.137 89 F HN 1.103 9.790 8.300 0.863 0.130 0.463 90 M N 0.686 120.439 119.600 0.255 0.000 2.393 90 M HA 0.452 5.199 4.480 0.232 -0.127 0.299 90 M C -2.015 174.350 176.300 0.108 0.000 1.103 90 M CA -1.110 54.315 55.300 0.208 0.000 0.910 90 M CB 2.566 35.307 32.600 0.236 0.000 1.659 90 M HN -0.011 8.352 8.290 0.122 0.000 0.445 91 c N 3.055 121.707 118.600 0.086 0.000 3.090 91 c HA 0.556 5.147 4.570 0.035 0.000 0.305 91 c C -2.174 171.947 174.090 0.053 0.000 1.292 91 c CA -1.296 55.058 56.329 0.043 0.000 1.482 91 c CB 2.437 44.945 42.510 -0.004 0.000 1.897 91 c HN 0.566 8.749 8.230 0.106 0.110 0.469 92 S N 1.464 117.189 115.700 0.042 0.000 2.618 92 S HA 1.050 5.742 4.470 0.054 -0.190 0.277 92 S C -1.814 172.803 174.600 0.028 0.000 1.138 92 S CA -1.555 56.673 58.200 0.047 0.000 0.844 92 S CB 3.041 66.278 63.200 0.061 0.000 1.127 92 S HN 0.223 8.550 8.310 0.028 0.000 0.474 93 c N -3.989 114.628 118.600 0.028 0.000 3.244 93 c HA 0.395 5.116 4.570 0.015 -0.142 0.442 93 c C 0.025 174.128 174.090 0.022 0.000 0.949 93 c CA -0.451 55.890 56.329 0.019 0.000 1.132 93 c CB 2.362 44.881 42.510 0.015 0.000 1.561 93 c HN 0.883 9.036 8.230 0.035 0.098 0.639 94 T N 2.305 116.868 114.554 0.016 0.000 3.118 94 T HA -0.033 4.330 4.350 0.022 0.000 0.260 94 T C 0.308 175.020 174.700 0.020 0.000 1.139 94 T CA 1.170 63.281 62.100 0.018 0.000 1.085 94 T CB -0.218 68.656 68.868 0.011 0.000 0.934 94 T HN 0.018 8.265 8.240 0.012 0.000 0.518 95 G N -0.846 107.964 108.800 0.018 0.000 2.664 95 G HA2 -0.204 3.766 3.960 0.015 0.000 0.242 95 G HA3 -0.204 3.766 3.960 0.015 0.000 0.242 95 G C -1.225 173.689 174.900 0.023 0.000 1.225 95 G CA -1.247 43.864 45.100 0.018 0.000 0.849 95 G HN -0.399 7.825 8.290 0.016 0.076 0.581 96 E N 2.496 122.709 120.200 0.022 0.000 2.328 96 E HA -0.260 4.329 4.350 0.031 -0.221 0.265 96 E C 0.176 176.794 176.600 0.030 0.000 1.057 96 E CA 0.721 57.137 56.400 0.027 0.000 0.916 96 E CB 0.137 29.850 29.700 0.022 0.000 0.993 96 E HN 0.101 8.472 8.360 0.018 0.000 0.446 97 E N -0.614 119.610 120.200 0.039 0.000 2.670 97 E HA -0.542 3.975 4.350 0.051 -0.136 0.257 97 E C 1.043 177.663 176.600 0.034 0.000 1.186 97 E CA 1.585 58.011 56.400 0.042 0.000 0.734 97 E CB -2.282 27.442 29.700 0.041 0.000 1.325 97 E HN 0.270 8.553 8.360 0.044 0.104 0.426 98 c N -1.651 116.966 118.600 0.029 0.000 2.430 98 c HA -0.250 4.330 4.570 0.018 0.000 0.288 98 c C 0.545 174.648 174.090 0.021 0.000 1.448 98 c CA 1.689 58.031 56.329 0.021 0.000 1.784 98 c CB -1.386 41.135 42.510 0.017 0.000 1.776 98 c HN -0.377 7.687 8.230 0.030 0.184 0.547 99 N N -1.304 117.415 118.700 0.031 0.000 2.409 99 N HA -0.202 4.553 4.740 0.024 0.000 0.174 99 N C 0.009 175.543 175.510 0.041 0.000 1.037 99 N CA 1.527 54.597 53.050 0.034 0.000 0.898 99 N CB -0.620 37.893 38.487 0.043 0.000 1.010 99 N HN 0.059 8.396 8.380 0.037 0.066 0.445 100 D N -0.105 120.322 120.400 0.045 0.000 2.133 100 D HA -0.303 4.375 4.640 0.062 0.000 0.195 100 D C 0.786 177.117 176.300 0.051 0.000 0.997 100 D CA 2.471 56.503 54.000 0.053 0.000 0.840 100 D CB 0.372 41.201 40.800 0.048 0.000 0.947 100 D HN -0.403 7.859 8.370 0.042 0.134 0.452 101 V N -0.944 118.990 119.914 0.034 0.000 2.385 101 V HA 0.079 4.439 4.120 0.039 -0.217 0.269 101 V C -0.401 175.694 176.094 0.003 0.000 1.043 101 V CA -0.412 61.904 62.300 0.026 0.000 0.906 101 V CB -0.159 31.674 31.823 0.015 0.000 0.995 101 V HN -0.860 7.340 8.190 0.028 0.006 0.467 102 L N 4.801 126.031 121.223 0.012 0.000 2.283 102 L HA 0.334 4.571 4.340 -0.173 0.000 0.281 102 L C -0.524 176.207 176.870 -0.232 0.000 1.033 102 L CA -1.568 53.187 54.840 -0.141 0.000 0.848 102 L CB -0.156 41.844 42.059 -0.099 0.000 1.226 102 L HN -0.246 7.909 8.230 0.070 0.117 0.429 103 I N 3.564 123.986 120.570 -0.247 0.000 2.396 103 I HA -0.097 4.126 4.170 0.018 -0.043 0.289 103 I C -0.951 174.986 176.117 -0.301 0.000 1.056 103 I CA 0.928 62.146 61.300 -0.137 0.000 1.365 103 I CB 0.793 38.750 38.000 -0.070 0.000 1.407 103 I HN -0.348 7.739 8.210 -0.205 0.000 0.509 104 F N 8.472 128.342 119.950 -0.132 0.000 2.361 104 F HA 0.427 4.930 4.527 -0.039 0.000 0.364 104 F C -0.760 174.999 175.800 -0.068 0.000 1.117 104 F CA -1.318 56.596 58.000 -0.144 0.000 1.071 104 F CB 1.507 40.275 39.000 -0.386 0.000 1.188 104 F HN 0.877 9.161 8.300 0.310 0.202 0.464 105 S N 3.805 119.587 115.700 0.136 0.000 2.557 105 S HA 0.312 4.831 4.470 0.082 0.000 0.291 105 S C -0.919 173.756 174.600 0.125 0.000 1.116 105 S CA -1.725 56.534 58.200 0.099 0.000 0.992 105 S CB 2.934 66.167 63.200 0.055 0.000 1.028 105 S HN 0.212 8.610 8.310 0.146 0.000 0.484 106 A N 5.800 128.680 122.820 0.101 0.000 2.055 106 A HA 0.206 4.604 4.320 0.129 0.000 0.205 106 A C 0.729 178.350 177.584 0.062 0.000 1.235 106 A CA 0.091 52.188 52.037 0.101 0.000 0.822 106 A CB 0.059 19.118 19.000 0.097 0.000 0.903 106 A HN 0.555 8.751 8.150 0.076 0.000 0.473 107 I N 0.000 120.597 120.570 0.046 0.000 2.984 107 I HA 0.000 4.187 4.170 0.028 0.000 0.288 107 I CA 0.000 61.318 61.300 0.030 0.000 1.566 107 I CB 0.000 38.014 38.000 0.023 0.000 1.214 107 I HN 0.000 8.238 8.210 0.046 0.000 0.494