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 1wrs_1_R DATA FIRST_RESID 4 DATA SEQUENCE QSPYSAAMAE QRHQEWLRFV DLLKNAYQND LHLPLLNLML TPDEREALGT DATA SEQUENCE RVRIVEELLR GEMSQRELKN ELGAGIATIT RGSNSLKAAP VELRQWLEEV DATA SEQUENCE LLKS 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 4 Q HA 0.000 4.328 4.340 -0.019 0.000 0.214 4 Q C 0.000 175.966 176.000 -0.057 0.000 1.003 4 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 4 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 5 S N 1.448 117.102 115.700 -0.076 0.000 2.440 5 S HA 0.332 4.700 4.470 -0.170 0.000 0.142 5 S C -2.617 171.832 174.600 -0.253 0.000 1.578 5 S CA -0.635 57.461 58.200 -0.175 0.000 1.260 5 S CB 0.583 63.667 63.200 -0.193 0.000 1.407 5 S HN -0.019 8.264 8.310 -0.046 0.000 0.392 6 P HA 0.057 4.483 4.420 0.010 0.000 0.271 6 P C -0.951 176.249 177.300 -0.165 0.000 1.220 6 P CA -0.177 62.873 63.100 -0.083 0.000 0.768 6 P CB 0.437 32.120 31.700 -0.029 0.000 0.848 7 Y N 3.428 123.730 120.300 0.004 0.000 2.636 7 Y HA -0.076 4.477 4.550 0.005 0.000 0.341 7 Y C 0.019 175.924 175.900 0.007 0.000 1.169 7 Y CA -0.289 57.814 58.100 0.005 0.000 1.498 7 Y CB -1.478 36.985 38.460 0.004 0.000 1.362 7 Y HN 0.095 8.548 8.280 0.288 0.000 0.494 8 S N 2.210 117.959 115.700 0.082 0.000 3.628 8 S HA -0.416 4.077 4.470 0.039 0.000 0.373 8 S C -0.322 174.317 174.600 0.065 0.000 0.968 8 S CA -0.268 57.972 58.200 0.066 0.000 1.215 8 S CB -0.685 62.564 63.200 0.081 0.000 0.912 8 S HN 0.312 8.630 8.310 0.014 0.000 0.495 9 A N -0.641 122.209 122.820 0.051 0.000 5.695 9 A HA -0.281 4.062 4.320 0.038 0.000 0.297 9 A C -1.888 175.731 177.584 0.058 0.000 1.947 9 A CA 1.064 53.130 52.037 0.048 0.000 0.717 9 A CB -0.606 18.423 19.000 0.048 0.000 1.252 9 A HN 0.028 8.199 8.150 0.034 0.000 0.378 10 A N -2.297 120.551 122.820 0.046 0.000 2.569 10 A HA 0.147 4.495 4.320 0.047 0.000 0.290 10 A C -1.083 176.521 177.584 0.032 0.000 1.136 10 A CA -0.478 51.582 52.037 0.039 0.000 0.710 10 A CB 1.423 20.439 19.000 0.027 0.000 1.303 10 A HN -0.103 8.073 8.150 0.044 0.000 0.413 11 M N 1.561 121.175 119.600 0.024 0.000 2.497 11 M HA 0.066 4.564 4.480 0.030 0.000 0.336 11 M C 0.230 176.536 176.300 0.010 0.000 1.378 11 M CA -0.716 54.597 55.300 0.021 0.000 1.375 11 M CB -0.570 32.039 32.600 0.016 0.000 1.337 11 M HN 0.214 8.516 8.290 0.021 0.000 0.461 12 A N 4.315 127.142 122.820 0.011 0.000 2.507 12 A HA -0.066 4.238 4.320 -0.026 0.000 0.235 12 A C -0.245 177.330 177.584 -0.014 0.000 1.070 12 A CA 0.583 52.612 52.037 -0.013 0.000 0.768 12 A CB 0.622 19.611 19.000 -0.019 0.000 1.011 12 A HN 0.052 8.218 8.150 0.026 0.000 0.502 13 E N 0.522 120.705 120.200 -0.030 0.000 2.060 13 E HA -0.116 4.224 4.350 -0.016 0.000 0.189 13 E C 0.713 177.294 176.600 -0.032 0.000 0.974 13 E CA 1.298 57.682 56.400 -0.026 0.000 0.808 13 E CB 0.302 29.983 29.700 -0.031 0.000 0.768 13 E HN 0.324 8.659 8.360 -0.042 0.000 0.453 14 Q N -0.655 119.115 119.800 -0.051 0.000 2.526 14 Q HA -0.003 4.304 4.340 -0.056 0.000 0.207 14 Q C -0.353 175.614 176.000 -0.055 0.000 1.078 14 Q CA -0.084 55.681 55.803 -0.064 0.000 1.041 14 Q CB 0.528 29.209 28.738 -0.094 0.000 1.228 14 Q HN -0.479 7.753 8.270 -0.063 0.000 0.603 15 R N 0.310 120.755 120.500 -0.091 0.000 2.272 15 R HA -0.036 4.289 4.340 -0.026 0.000 0.334 15 R C -0.900 175.304 176.300 -0.159 0.000 1.117 15 R CA 0.719 56.762 56.100 -0.094 0.000 0.966 15 R CB -0.387 29.839 30.300 -0.123 0.000 1.049 15 R HN 0.280 8.482 8.270 -0.115 0.000 0.477 16 H N 4.494 123.467 119.070 -0.161 0.000 3.876 16 H HA 0.094 4.387 4.556 -0.438 0.000 0.262 16 H C -0.242 175.134 175.328 0.079 0.000 1.158 16 H CA 0.418 56.372 56.048 -0.158 0.000 1.170 16 H CB 2.135 31.826 29.762 -0.119 0.000 1.528 16 H HN 0.415 8.735 8.280 0.066 0.000 0.689 17 Q N 0.736 120.632 119.800 0.160 0.000 2.103 17 Q HA -0.153 4.276 4.340 0.149 0.000 0.193 17 Q C 1.192 177.292 176.000 0.166 0.000 0.986 17 Q CA 2.782 58.673 55.803 0.146 0.000 0.834 17 Q CB 0.195 28.996 28.738 0.106 0.000 0.915 17 Q HN 0.146 8.492 8.270 0.126 0.000 0.483 18 E N 0.077 120.370 120.200 0.155 0.000 2.147 18 E HA -0.409 4.020 4.350 0.133 0.000 0.199 18 E C 1.856 178.618 176.600 0.269 0.000 1.005 18 E CA 3.471 59.972 56.400 0.168 0.000 0.810 18 E CB -0.920 28.864 29.700 0.140 0.000 0.736 18 E HN 0.363 8.799 8.360 0.127 0.000 0.460 19 W N -1.615 119.718 121.300 0.055 0.000 2.311 19 W HA -0.422 4.322 4.660 0.140 0.000 0.326 19 W C 1.178 177.733 176.519 0.061 0.000 1.239 19 W CA 2.682 60.074 57.345 0.077 0.000 1.258 19 W CB -0.150 29.308 29.460 -0.004 0.000 1.165 19 W HN -0.007 8.353 8.180 0.335 0.021 0.466 20 L N -1.937 119.490 121.223 0.340 0.000 2.089 20 L HA -0.492 3.794 4.340 -0.091 0.000 0.213 20 L C 1.721 178.569 176.870 -0.038 0.000 1.079 20 L CA 3.747 58.615 54.840 0.048 0.000 0.758 20 L CB -0.807 41.304 42.059 0.086 0.000 0.891 20 L HN -0.698 7.810 8.230 0.463 0.000 0.433 21 R N -2.318 118.214 120.500 0.054 0.000 2.096 21 R HA -0.421 3.915 4.340 -0.006 0.000 0.229 21 R C 2.419 178.708 176.300 -0.019 0.000 1.134 21 R CA 2.646 58.762 56.100 0.027 0.000 0.917 21 R CB -1.180 29.167 30.300 0.078 0.000 0.832 21 R HN -0.933 7.284 8.270 0.125 0.128 0.430 22 F N 0.315 120.239 119.950 -0.044 0.000 2.106 22 F HA -0.296 4.201 4.527 -0.051 0.000 0.299 22 F C 1.683 177.399 175.800 -0.140 0.000 1.082 22 F CA 2.296 60.245 58.000 -0.086 0.000 1.244 22 F CB -0.602 38.331 39.000 -0.113 0.000 0.997 22 F HN -0.669 7.771 8.300 0.232 0.000 0.486 23 V N -0.524 118.756 119.914 -1.057 0.000 2.221 23 V HA -0.555 2.575 4.120 -1.650 0.000 0.240 23 V C 1.544 177.305 176.094 -0.555 0.000 1.041 23 V CA 4.001 65.645 62.300 -1.093 0.000 0.991 23 V CB -0.491 30.889 31.823 -0.738 0.000 0.634 23 V HN -0.566 7.192 8.190 -0.561 0.095 0.450 24 D N -0.318 119.882 120.400 -0.333 0.000 2.339 24 D HA -0.382 4.159 4.640 -0.166 0.000 0.189 24 D C 2.416 178.621 176.300 -0.159 0.000 1.022 24 D CA 3.146 57.033 54.000 -0.187 0.000 0.884 24 D CB -0.059 40.675 40.800 -0.110 0.000 0.916 24 D HN 0.032 8.120 8.370 -0.311 0.095 0.453 25 L N -3.001 118.128 121.223 -0.157 0.000 2.068 25 L HA -0.190 4.114 4.340 -0.059 0.000 0.204 25 L C 2.271 179.083 176.870 -0.095 0.000 1.076 25 L CA 2.521 57.309 54.840 -0.088 0.000 0.753 25 L CB -0.693 41.343 42.059 -0.038 0.000 0.910 25 L HN -0.674 7.433 8.230 -0.185 0.011 0.439 26 L N -0.445 120.664 121.223 -0.190 0.000 1.997 26 L HA -0.384 3.958 4.340 0.003 0.000 0.216 26 L C 1.394 178.220 176.870 -0.073 0.000 1.074 26 L CA 3.232 57.991 54.840 -0.135 0.000 0.763 26 L CB -0.851 40.982 42.059 -0.378 0.000 0.890 26 L HN -0.721 7.274 8.230 -0.304 0.053 0.434 27 K N -1.352 118.955 120.400 -0.155 0.000 1.967 27 K HA -0.391 3.881 4.320 -0.080 0.000 0.212 27 K C 1.934 178.512 176.600 -0.037 0.000 1.044 27 K CA 2.591 58.818 56.287 -0.099 0.000 0.942 27 K CB -0.684 31.728 32.500 -0.148 0.000 0.726 27 K HN -0.050 8.049 8.250 -0.253 0.000 0.440 28 N N -0.908 117.760 118.700 -0.053 0.000 2.314 28 N HA -0.366 4.361 4.740 -0.022 0.000 0.191 28 N C 1.886 177.398 175.510 0.005 0.000 1.007 28 N CA 2.879 55.915 53.050 -0.024 0.000 0.883 28 N CB -0.624 37.844 38.487 -0.032 0.000 0.969 28 N HN -0.503 7.827 8.380 -0.084 0.000 0.441 29 A N -0.590 122.245 122.820 0.024 0.000 1.861 29 A HA -0.173 4.169 4.320 0.036 0.000 0.212 29 A C 0.920 178.533 177.584 0.049 0.000 1.199 29 A CA 2.181 54.252 52.037 0.055 0.000 0.613 29 A CB -0.029 19.032 19.000 0.101 0.000 0.846 29 A HN -0.363 7.622 8.150 0.011 0.172 0.446 30 Y N 0.332 120.566 120.300 -0.111 0.000 2.271 30 Y HA -0.395 3.713 4.550 -0.737 0.000 0.284 30 Y C 1.779 177.550 175.900 -0.216 0.000 1.189 30 Y CA 3.263 61.154 58.100 -0.348 0.000 1.229 30 Y CB -0.293 37.985 38.460 -0.303 0.000 0.973 30 Y HN -0.568 7.807 8.280 0.159 0.000 0.537 31 Q N -2.516 117.333 119.800 0.082 0.000 2.112 31 Q HA -0.316 4.081 4.340 0.094 0.000 0.206 31 Q C 1.163 177.153 176.000 -0.017 0.000 0.987 31 Q CA 2.459 58.290 55.803 0.048 0.000 0.858 31 Q CB 0.136 28.888 28.738 0.023 0.000 0.905 31 Q HN -0.495 7.773 8.270 0.080 0.050 0.420 32 N N -3.481 115.193 118.700 -0.044 0.000 2.652 32 N HA 0.039 4.752 4.740 -0.045 0.000 0.226 32 N C -0.298 175.158 175.510 -0.090 0.000 1.023 32 N CA 1.374 54.394 53.050 -0.050 0.000 1.126 32 N CB 2.533 41.010 38.487 -0.017 0.000 1.476 32 N HN 0.068 8.331 8.380 -0.027 0.102 0.537 33 D N -7.355 113.023 120.400 -0.035 0.000 3.899 33 D HA 0.041 4.699 4.640 0.030 0.000 0.270 33 D C -0.067 176.338 176.300 0.176 0.000 0.842 33 D CA 0.470 54.506 54.000 0.060 0.000 0.782 33 D CB -0.975 39.831 40.800 0.009 0.000 1.750 33 D HN -0.291 8.078 8.370 -0.001 0.000 0.244 34 L N -1.442 119.871 121.223 0.151 0.000 2.529 34 L HA 0.168 4.525 4.340 0.029 0.000 0.223 34 L C 0.753 177.684 176.870 0.101 0.000 1.113 34 L CA 0.946 55.835 54.840 0.083 0.000 0.861 34 L CB -1.707 40.380 42.059 0.047 0.000 1.012 34 L HN -0.628 7.670 8.230 0.113 0.000 0.461 35 H N -1.406 117.654 119.070 -0.017 0.000 2.437 35 H HA -0.299 4.279 4.556 0.036 0.000 0.296 35 H C 1.607 176.954 175.328 0.031 0.000 1.121 35 H CA 2.819 58.884 56.048 0.028 0.000 1.255 35 H CB -0.871 28.941 29.762 0.084 0.000 1.366 35 H HN 0.127 8.651 8.280 0.483 0.046 0.512 36 L N -0.505 120.405 121.223 -0.522 0.000 1.988 36 L HA -0.086 4.078 4.340 -0.293 0.000 0.207 36 L C -0.509 176.283 176.870 -0.129 0.000 1.071 36 L CA 4.415 59.043 54.840 -0.354 0.000 0.744 36 L CB -2.385 39.433 42.059 -0.402 0.000 0.893 36 L HN -0.535 7.267 8.230 -0.651 0.038 0.433 37 P HA -0.226 4.171 4.420 -0.038 0.000 0.219 37 P C 1.511 178.807 177.300 -0.006 0.000 1.146 37 P CA 2.553 65.630 63.100 -0.039 0.000 0.808 37 P CB -0.452 31.232 31.700 -0.027 0.000 0.779 38 L N -3.052 118.178 121.223 0.011 0.000 2.068 38 L HA -0.179 4.184 4.340 0.040 0.000 0.204 38 L C 2.156 179.070 176.870 0.073 0.000 1.076 38 L CA 2.334 57.202 54.840 0.046 0.000 0.753 38 L CB -0.843 41.252 42.059 0.060 0.000 0.910 38 L HN -0.087 8.033 8.230 0.000 0.110 0.439 39 L N -0.910 120.359 121.223 0.076 0.000 2.051 39 L HA -0.388 4.068 4.340 0.192 0.000 0.214 39 L C 1.644 178.547 176.870 0.055 0.000 1.076 39 L CA 3.085 57.988 54.840 0.104 0.000 0.758 39 L CB -0.562 41.533 42.059 0.060 0.000 0.890 39 L HN 0.450 8.595 8.230 0.053 0.117 0.433 40 N N -4.716 113.997 118.700 0.022 0.000 2.459 40 N HA -0.206 4.637 4.740 -0.001 -0.103 0.181 40 N C 1.671 177.189 175.510 0.014 0.000 1.046 40 N CA 2.301 55.354 53.050 0.006 0.000 0.904 40 N CB 0.370 38.853 38.487 -0.006 0.000 0.964 40 N HN -0.707 7.673 8.380 0.010 0.006 0.444 41 L N -1.443 119.799 121.223 0.032 0.000 2.068 41 L HA -0.114 4.240 4.340 0.023 0.000 0.204 41 L C 0.536 177.432 176.870 0.043 0.000 1.076 41 L CA 2.523 57.384 54.840 0.036 0.000 0.753 41 L CB 1.017 43.103 42.059 0.045 0.000 0.910 41 L HN -0.058 7.995 8.230 0.041 0.202 0.439 42 M N -2.663 116.981 119.600 0.074 0.000 3.075 42 M HA 0.150 4.644 4.480 0.023 0.000 0.340 42 M C -1.675 174.584 176.300 -0.068 0.000 1.329 42 M CA -0.307 55.028 55.300 0.058 0.000 0.778 42 M CB 0.708 33.404 32.600 0.160 0.000 1.389 42 M HN -0.671 7.683 8.290 0.106 0.000 0.499 43 L N -2.672 118.498 121.223 -0.088 0.000 3.992 43 L HA 0.230 4.423 4.340 -0.246 0.000 0.266 43 L C -2.626 174.190 176.870 -0.089 0.000 1.014 43 L CA 1.272 55.997 54.840 -0.192 0.000 1.217 43 L CB 1.857 43.722 42.059 -0.323 0.000 1.997 43 L HN -0.714 7.495 8.230 -0.034 0.000 0.604 44 T N 3.133 117.638 114.554 -0.081 0.000 3.523 44 T HA 0.233 4.560 4.350 -0.038 0.000 0.288 44 T C -1.510 173.169 174.700 -0.036 0.000 0.849 44 T CA 1.914 63.988 62.100 -0.044 0.000 0.961 44 T CB 0.086 68.937 68.868 -0.028 0.000 1.179 44 T HN 0.426 8.607 8.240 -0.097 0.000 0.598 45 P HA 0.178 4.586 4.420 -0.019 0.000 0.200 45 P C -0.106 177.179 177.300 -0.025 0.000 1.072 45 P CA 1.678 64.763 63.100 -0.025 0.000 0.721 45 P CB -0.187 31.500 31.700 -0.022 0.000 0.730 46 D N -3.020 117.366 120.400 -0.024 0.000 2.315 46 D HA -0.311 4.322 4.640 -0.012 0.000 0.211 46 D C 2.284 178.569 176.300 -0.024 0.000 0.977 46 D CA 3.253 57.242 54.000 -0.018 0.000 0.894 46 D CB -1.126 39.666 40.800 -0.014 0.000 0.910 46 D HN 0.257 8.612 8.370 -0.024 0.000 0.490 47 E N -0.570 119.604 120.200 -0.042 0.000 2.001 47 E HA -0.221 4.095 4.350 -0.057 0.000 0.195 47 E C 2.342 178.923 176.600 -0.032 0.000 1.002 47 E CA 2.967 59.333 56.400 -0.057 0.000 0.819 47 E CB -0.408 29.232 29.700 -0.100 0.000 0.769 47 E HN 0.391 8.656 8.360 -0.048 0.067 0.454 48 R N -1.703 118.781 120.500 -0.027 0.000 2.139 48 R HA -0.341 3.994 4.340 -0.007 0.000 0.243 48 R C 2.361 178.657 176.300 -0.006 0.000 1.145 48 R CA 2.657 58.750 56.100 -0.012 0.000 0.976 48 R CB -0.173 30.121 30.300 -0.011 0.000 0.866 48 R HN -0.574 7.556 8.270 -0.033 0.120 0.449 49 E N -1.566 118.630 120.200 -0.008 0.000 2.021 49 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 49 E C 2.207 178.808 176.600 0.001 0.000 0.971 49 E CA 2.296 58.695 56.400 -0.002 0.000 0.825 49 E CB 0.353 30.051 29.700 -0.003 0.000 0.788 49 E HN -0.674 7.570 8.360 -0.013 0.108 0.460 50 A N -0.521 122.299 122.820 0.000 0.000 1.902 50 A HA -0.134 4.191 4.320 0.009 0.000 0.217 50 A C 2.172 179.763 177.584 0.010 0.000 1.181 50 A CA 3.025 55.066 52.037 0.006 0.000 0.623 50 A CB -0.322 18.682 19.000 0.007 0.000 0.818 50 A HN 0.238 8.284 8.150 -0.004 0.102 0.443 51 L N -2.648 118.578 121.223 0.005 0.000 2.012 51 L HA -0.310 4.042 4.340 0.021 0.000 0.210 51 L C 1.855 178.736 176.870 0.018 0.000 1.073 51 L CA 2.962 57.809 54.840 0.012 0.000 0.748 51 L CB -1.202 40.856 42.059 -0.002 0.000 0.891 51 L HN -0.366 7.861 8.230 -0.004 0.000 0.431 52 G N -1.799 107.010 108.800 0.014 0.000 2.514 52 G HA2 -0.483 3.490 3.960 0.022 0.000 0.217 52 G HA3 -0.483 3.486 3.960 0.014 0.000 0.217 52 G C 0.685 175.596 174.900 0.018 0.000 1.198 52 G CA 2.487 47.597 45.100 0.017 0.000 0.780 52 G HN -0.466 7.829 8.290 0.008 0.000 0.565 53 T N 3.987 118.550 114.554 0.015 0.000 2.427 53 T HA -0.622 3.736 4.350 0.014 0.000 0.244 53 T C 2.361 177.073 174.700 0.019 0.000 1.325 53 T CA 4.238 66.347 62.100 0.015 0.000 1.173 53 T CB -0.802 68.075 68.868 0.014 0.000 0.859 53 T HN -0.596 7.652 8.240 0.012 0.000 0.415 54 R N 1.311 121.824 120.500 0.023 0.000 2.136 54 R HA -0.471 3.884 4.340 0.026 0.000 0.242 54 R C 2.497 178.815 176.300 0.030 0.000 1.131 54 R CA 2.839 58.956 56.100 0.028 0.000 0.937 54 R CB -1.071 29.250 30.300 0.035 0.000 0.863 54 R HN -0.660 7.623 8.270 0.022 0.000 0.435 55 V N -0.938 118.995 119.914 0.032 0.000 2.913 55 V HA -0.243 3.898 4.120 0.035 0.000 0.260 55 V C 0.930 177.039 176.094 0.025 0.000 1.098 55 V CA 2.068 64.387 62.300 0.032 0.000 1.121 55 V CB -0.267 31.578 31.823 0.036 0.000 0.714 55 V HN -0.389 7.820 8.190 0.032 0.000 0.487 56 R N -0.023 120.490 120.500 0.021 0.000 2.189 56 R HA -0.032 4.318 4.340 0.016 0.000 0.203 56 R C 2.078 178.387 176.300 0.015 0.000 1.012 56 R CA 2.759 58.869 56.100 0.017 0.000 1.015 56 R CB 0.057 30.366 30.300 0.015 0.000 0.938 56 R HN 0.097 8.217 8.270 0.022 0.163 0.472 57 I N -1.255 119.324 120.570 0.016 0.000 2.333 57 I HA -0.215 3.962 4.170 0.012 0.000 0.246 57 I C 0.810 176.936 176.117 0.014 0.000 1.106 57 I CA 2.454 63.762 61.300 0.014 0.000 1.411 57 I CB 0.134 38.142 38.000 0.014 0.000 1.082 57 I HN 0.347 8.375 8.210 0.018 0.193 0.420 58 V N 1.846 121.771 119.914 0.018 0.000 2.270 58 V HA -0.500 3.630 4.120 0.017 0.000 0.245 58 V C 1.136 177.239 176.094 0.014 0.000 1.043 58 V CA 4.156 66.467 62.300 0.018 0.000 1.014 58 V CB -0.439 31.398 31.823 0.025 0.000 0.645 58 V HN -0.298 7.904 8.190 0.021 0.000 0.447 59 E N -2.241 117.968 120.200 0.014 0.000 2.401 59 E HA -0.344 4.010 4.350 0.006 0.000 0.199 59 E C 1.142 177.745 176.600 0.005 0.000 1.023 59 E CA 2.506 58.911 56.400 0.008 0.000 0.859 59 E CB -0.282 29.423 29.700 0.008 0.000 0.780 59 E HN -0.623 7.747 8.360 0.018 0.000 0.523 60 E N -3.323 116.881 120.200 0.008 0.000 2.033 60 E HA -0.112 4.240 4.350 0.004 0.000 0.189 60 E C 2.468 179.070 176.600 0.004 0.000 0.979 60 E CA 2.580 58.983 56.400 0.006 0.000 0.802 60 E CB 0.754 30.458 29.700 0.007 0.000 0.763 60 E HN -0.503 7.682 8.360 0.010 0.181 0.449 61 L N -5.575 115.651 121.223 0.006 0.000 2.307 61 L HA 0.117 4.459 4.340 0.004 0.000 0.211 61 L C 1.649 178.521 176.870 0.004 0.000 1.099 61 L CA 1.892 56.734 54.840 0.005 0.000 0.816 61 L CB 0.074 42.136 42.059 0.006 0.000 0.952 61 L HN -0.602 7.633 8.230 0.008 0.000 0.455 62 L N -2.282 118.944 121.223 0.005 0.000 2.713 62 L HA -0.035 4.307 4.340 0.004 0.000 0.245 62 L C 0.230 177.100 176.870 -0.001 0.000 1.169 62 L CA 0.769 55.612 54.840 0.004 0.000 0.962 62 L CB -0.227 41.836 42.059 0.007 0.000 1.161 62 L HN 0.066 8.300 8.230 0.007 0.000 0.427 63 R N -1.747 118.751 120.500 -0.002 0.000 2.167 63 R HA 0.006 4.341 4.340 -0.009 0.000 0.195 63 R C 0.839 177.136 176.300 -0.005 0.000 1.027 63 R CA 0.841 56.938 56.100 -0.006 0.000 1.114 63 R CB 1.127 31.424 30.300 -0.006 0.000 1.075 63 R HN -0.299 7.822 8.270 0.000 0.149 0.538 64 G N -1.149 107.649 108.800 -0.003 0.000 2.600 64 G HA2 0.007 3.964 3.960 -0.004 0.000 0.225 64 G HA3 0.007 3.965 3.960 -0.002 0.000 0.225 64 G C -0.328 174.571 174.900 -0.002 0.000 1.623 64 G CA 0.261 45.360 45.100 -0.003 0.000 0.903 64 G HN -0.045 8.244 8.290 -0.002 0.000 0.574 65 E N -1.813 118.387 120.200 -0.000 0.000 3.293 65 E HA 0.202 4.552 4.350 0.001 0.000 0.218 65 E C -0.390 176.211 176.600 0.002 0.000 1.112 65 E CA -0.003 56.398 56.400 0.001 0.000 1.642 65 E CB 2.096 31.796 29.700 0.000 0.000 1.630 65 E HN 0.259 8.620 8.360 0.000 0.000 0.820 66 M N -1.502 118.100 119.600 0.002 0.000 3.008 66 M HA 0.164 4.647 4.480 0.004 0.000 0.271 66 M C -2.112 174.190 176.300 0.003 0.000 1.265 66 M CA -0.193 55.109 55.300 0.003 0.000 0.817 66 M CB 2.790 35.392 32.600 0.003 0.000 1.638 66 M HN -0.615 7.676 8.290 0.002 0.000 0.479 67 S N -0.775 114.928 115.700 0.004 0.000 2.586 67 S HA 0.096 4.569 4.470 0.003 0.000 0.187 67 S C -1.550 173.053 174.600 0.005 0.000 0.635 67 S CA 0.329 58.531 58.200 0.004 0.000 0.799 67 S CB -0.088 63.114 63.200 0.004 0.000 1.394 67 S HN -0.108 8.205 8.310 0.004 0.000 0.467 68 Q N 2.453 122.256 119.800 0.005 0.000 2.288 68 Q HA 0.088 4.431 4.340 0.006 0.000 0.256 68 Q C 0.837 176.839 176.000 0.004 0.000 0.835 68 Q CA -0.163 55.643 55.803 0.005 0.000 0.958 68 Q CB 1.157 29.898 28.738 0.005 0.000 1.125 68 Q HN 0.050 8.322 8.270 0.004 0.000 0.513 69 R N 2.550 123.052 120.500 0.004 0.000 2.526 69 R HA -0.066 4.276 4.340 0.003 0.000 0.223 69 R C -0.586 175.716 176.300 0.003 0.000 1.250 69 R CA 0.142 56.244 56.100 0.003 0.000 1.227 69 R CB -1.400 28.902 30.300 0.003 0.000 1.109 69 R HN 0.303 8.575 8.270 0.004 0.000 0.499 70 E N -1.387 118.815 120.200 0.004 0.000 2.489 70 E HA -0.128 4.224 4.350 0.003 0.000 0.193 70 E C -0.728 175.875 176.600 0.004 0.000 1.057 70 E CA -0.095 56.307 56.400 0.004 0.000 0.866 70 E CB -0.208 29.494 29.700 0.004 0.000 0.916 70 E HN -0.378 7.821 8.360 0.004 0.163 0.500 71 L N -2.527 118.698 121.223 0.004 0.000 0.596 71 L HA -0.279 4.063 4.340 0.003 0.000 0.356 71 L C -0.596 176.277 176.870 0.004 0.000 1.005 71 L CA 0.684 55.526 54.840 0.003 0.000 1.223 71 L CB 0.868 42.928 42.059 0.003 0.000 0.021 71 L HN -0.749 7.395 8.230 0.004 0.089 0.096 72 K N 3.299 123.702 120.400 0.004 0.000 2.511 72 K HA -0.249 4.074 4.320 0.005 0.000 0.277 72 K C -0.859 175.744 176.600 0.004 0.000 1.025 72 K CA 1.155 57.444 56.287 0.004 0.000 1.112 72 K CB 0.301 32.804 32.500 0.004 0.000 0.859 72 K HN 0.255 8.507 8.250 0.004 0.000 0.485 73 N N 3.111 121.814 118.700 0.004 0.000 2.268 73 N HA -0.021 4.721 4.740 0.004 0.000 0.204 73 N C 0.585 176.097 175.510 0.004 0.000 1.124 73 N CA -0.015 53.038 53.050 0.004 0.000 0.838 73 N CB 0.034 38.524 38.487 0.005 0.000 0.994 73 N HN 0.231 8.614 8.380 0.005 0.000 0.489 74 E N -1.562 118.640 120.200 0.004 0.000 4.115 74 E HA -0.518 3.943 4.350 0.004 -0.108 0.209 74 E C 1.326 177.928 176.600 0.004 0.000 1.290 74 E CA 3.016 59.418 56.400 0.004 0.000 2.168 74 E CB -2.059 27.643 29.700 0.003 0.000 1.888 74 E HN 0.029 8.246 8.360 0.004 0.145 0.272 75 L N -1.938 119.287 121.223 0.003 0.000 2.283 75 L HA -0.325 4.016 4.340 0.003 0.000 0.217 75 L C 0.883 177.755 176.870 0.004 0.000 1.104 75 L CA 1.903 56.745 54.840 0.003 0.000 0.772 75 L CB -0.253 41.808 42.059 0.003 0.000 0.899 75 L HN 0.074 8.279 8.230 0.003 0.027 0.439 76 G N -4.145 104.658 108.800 0.005 0.000 2.729 76 G HA2 0.042 4.006 3.960 0.006 0.000 0.211 76 G HA3 0.042 4.006 3.960 0.007 0.000 0.211 76 G C -1.311 173.593 174.900 0.007 0.000 1.182 76 G CA 0.487 45.591 45.100 0.006 0.000 0.851 76 G HN -0.720 7.384 8.290 0.005 0.189 0.607 77 A N -1.519 121.305 122.820 0.006 0.000 2.363 77 A HA 0.142 4.466 4.320 0.006 0.000 0.127 77 A C -1.568 176.020 177.584 0.006 0.000 1.514 77 A CA 0.281 52.322 52.037 0.007 0.000 2.547 77 A CB -0.125 18.880 19.000 0.008 0.000 2.626 77 A HN -0.666 7.488 8.150 0.006 0.000 1.136 78 G N -3.171 105.633 108.800 0.006 0.000 2.179 78 G HA2 -0.209 3.755 3.960 0.006 0.000 0.220 78 G HA3 -0.209 3.754 3.960 0.005 0.000 0.220 78 G C -0.586 174.317 174.900 0.006 0.000 0.990 78 G CA 0.671 45.774 45.100 0.006 0.000 0.646 78 G HN 0.097 8.392 8.290 0.007 0.000 0.517 79 I N -2.656 117.918 120.570 0.006 0.000 3.809 79 I HA 0.264 4.437 4.170 0.005 0.000 0.245 79 I C 0.026 176.147 176.117 0.007 0.000 1.119 79 I CA 0.161 61.465 61.300 0.006 0.000 1.597 79 I CB -0.186 37.818 38.000 0.006 0.000 1.605 79 I HN -0.639 7.521 8.210 0.007 0.054 0.441 80 A N -1.699 121.126 122.820 0.008 0.000 2.051 80 A HA 0.206 4.531 4.320 0.009 0.000 0.218 80 A C 1.976 179.567 177.584 0.011 0.000 1.575 80 A CA 2.186 54.228 52.037 0.009 0.000 0.700 80 A CB -0.496 18.510 19.000 0.009 0.000 1.245 80 A HN -0.220 7.934 8.150 0.008 0.000 0.536 81 T N 1.223 115.784 114.554 0.013 0.000 2.837 81 T HA -0.240 4.120 4.350 0.017 0.000 0.266 81 T C 1.671 176.380 174.700 0.014 0.000 1.077 81 T CA 3.235 65.344 62.100 0.015 0.000 1.133 81 T CB -0.643 68.235 68.868 0.016 0.000 0.830 81 T HN 0.053 8.300 8.240 0.012 0.000 0.512 82 I N -5.135 115.442 120.570 0.012 0.000 2.500 82 I HA -0.080 4.097 4.170 0.012 0.000 0.252 82 I C -0.100 176.024 176.117 0.011 0.000 1.142 82 I CA 2.300 63.607 61.300 0.011 0.000 1.451 82 I CB 0.106 38.111 38.000 0.009 0.000 1.093 82 I HN -0.508 7.630 8.210 0.011 0.078 0.430 83 T N -1.562 112.998 114.554 0.010 0.000 3.186 83 T HA 0.358 4.713 4.350 0.009 0.000 0.257 83 T C 0.165 174.872 174.700 0.011 0.000 1.029 83 T CA -0.556 61.550 62.100 0.010 0.000 0.916 83 T CB -0.376 68.497 68.868 0.008 0.000 1.041 83 T HN 0.195 8.334 8.240 0.010 0.108 0.562 84 R N 0.996 121.505 120.500 0.014 0.000 2.128 84 R HA 0.042 4.391 4.340 0.014 0.000 0.211 84 R C 1.629 177.939 176.300 0.017 0.000 1.067 84 R CA 2.132 58.241 56.100 0.015 0.000 1.010 84 R CB -1.306 29.005 30.300 0.018 0.000 0.922 84 R HN -0.915 7.295 8.270 0.014 0.068 0.457 85 G N -0.615 108.195 108.800 0.017 0.000 2.581 85 G HA2 -0.426 3.546 3.960 0.020 0.000 0.223 85 G HA3 -0.426 3.543 3.960 0.016 0.000 0.223 85 G C -0.186 174.723 174.900 0.015 0.000 1.094 85 G CA 2.160 47.271 45.100 0.017 0.000 0.736 85 G HN 0.215 8.515 8.290 0.016 0.000 0.588 86 S N -0.864 114.843 115.700 0.013 0.000 2.303 86 S HA -0.199 4.277 4.470 0.010 0.000 0.207 86 S C 1.267 175.874 174.600 0.012 0.000 1.025 86 S CA 1.673 59.880 58.200 0.011 0.000 0.953 86 S CB 0.506 63.712 63.200 0.009 0.000 0.932 86 S HN -0.356 7.902 8.310 0.013 0.059 0.472 87 N N 2.618 121.325 118.700 0.012 0.000 2.635 87 N HA -0.229 4.518 4.740 0.011 0.000 0.191 87 N C 2.176 177.695 175.510 0.015 0.000 1.155 87 N CA 2.227 55.284 53.050 0.012 0.000 0.927 87 N CB -0.628 37.866 38.487 0.012 0.000 0.976 87 N HN -0.116 8.271 8.380 0.012 0.000 0.448 88 S N 1.783 117.493 115.700 0.017 0.000 2.423 88 S HA -0.301 4.183 4.470 0.023 0.000 0.238 88 S C 1.834 176.447 174.600 0.022 0.000 1.028 88 S CA 3.252 61.465 58.200 0.022 0.000 1.000 88 S CB -0.433 62.781 63.200 0.024 0.000 0.797 88 S HN 0.071 8.363 8.310 0.016 0.028 0.487 89 L N -0.930 120.304 121.223 0.018 0.000 2.064 89 L HA -0.443 3.909 4.340 0.020 0.000 0.216 89 L C 2.044 178.925 176.870 0.019 0.000 1.077 89 L CA 3.188 58.039 54.840 0.018 0.000 0.766 89 L CB -0.403 41.664 42.059 0.014 0.000 0.890 89 L HN -0.592 7.610 8.230 0.016 0.038 0.435 90 K N -3.695 116.716 120.400 0.018 0.000 2.273 90 K HA 0.025 4.356 4.320 0.018 0.000 0.206 90 K C 0.896 177.508 176.600 0.019 0.000 1.072 90 K CA 0.954 57.251 56.287 0.017 0.000 0.953 90 K CB 0.419 32.927 32.500 0.014 0.000 1.043 90 K HN -0.352 7.899 8.250 0.016 0.009 0.477 91 A N -0.590 122.241 122.820 0.018 0.000 1.894 91 A HA -0.276 4.054 4.320 0.017 0.000 0.220 91 A C 0.769 178.368 177.584 0.024 0.000 1.237 91 A CA 2.051 54.100 52.037 0.019 0.000 0.660 91 A CB -0.291 18.721 19.000 0.019 0.000 0.835 91 A HN -0.507 7.654 8.150 0.017 0.000 0.461 92 A N -0.218 122.619 122.820 0.028 0.000 2.429 92 A HA 0.018 4.360 4.320 0.038 0.000 0.242 92 A C -2.044 175.561 177.584 0.035 0.000 1.088 92 A CA -1.311 50.748 52.037 0.036 0.000 0.784 92 A CB -1.064 17.960 19.000 0.041 0.000 1.038 92 A HN -0.621 7.436 8.150 0.027 0.109 0.501 93 P HA -0.080 4.358 4.420 0.029 0.000 0.272 93 P C -0.998 176.324 177.300 0.036 0.000 1.248 93 P CA -0.584 62.537 63.100 0.036 0.000 0.799 93 P CB 0.508 32.233 31.700 0.040 0.000 0.997 94 V N -0.463 119.469 119.914 0.031 0.000 2.825 94 V HA -0.097 4.043 4.120 0.033 0.000 0.246 94 V C 1.591 177.708 176.094 0.038 0.000 1.068 94 V CA 1.792 64.111 62.300 0.032 0.000 1.088 94 V CB 0.161 31.998 31.823 0.024 0.000 0.733 94 V HN 0.067 8.273 8.190 0.027 0.000 0.468 95 E N -0.663 119.558 120.200 0.035 0.000 2.515 95 E HA -0.211 4.394 4.350 0.036 -0.233 0.201 95 E C 1.459 178.095 176.600 0.060 0.000 1.071 95 E CA 1.577 57.998 56.400 0.036 0.000 0.880 95 E CB -0.956 28.754 29.700 0.016 0.000 0.828 95 E HN 0.106 8.484 8.360 0.030 0.000 0.540 96 L N -1.111 120.156 121.223 0.073 0.000 2.127 96 L HA -0.158 4.266 4.340 0.140 0.000 0.203 96 L C 1.587 178.534 176.870 0.128 0.000 1.080 96 L CA 2.429 57.336 54.840 0.112 0.000 0.768 96 L CB 0.059 42.174 42.059 0.094 0.000 0.924 96 L HN -0.556 7.585 8.230 0.059 0.124 0.444 97 R N -2.332 118.220 120.500 0.086 0.000 2.200 97 R HA -0.384 3.996 4.340 0.066 0.000 0.234 97 R C 2.804 179.156 176.300 0.088 0.000 1.127 97 R CA 2.620 58.764 56.100 0.072 0.000 0.989 97 R CB -0.858 29.471 30.300 0.048 0.000 0.869 97 R HN -0.546 7.766 8.270 0.069 0.000 0.459 98 Q N -1.352 118.510 119.800 0.103 0.000 2.084 98 Q HA -0.278 4.113 4.340 0.085 0.000 0.202 98 Q C 1.268 177.386 176.000 0.196 0.000 0.978 98 Q CA 2.741 58.612 55.803 0.115 0.000 0.844 98 Q CB -0.040 28.753 28.738 0.093 0.000 0.898 98 Q HN -0.372 7.916 8.270 0.094 0.038 0.426 99 W N -1.814 119.486 121.300 0.001 0.000 2.924 99 W HA 0.068 4.726 4.660 -0.003 0.000 0.273 99 W C 1.275 177.793 176.519 -0.002 0.000 1.046 99 W CA 1.813 59.157 57.345 -0.002 0.000 1.788 99 W CB 1.250 30.707 29.460 -0.003 0.000 1.127 99 W HN -0.538 7.718 8.180 0.291 0.098 0.571 100 L N -1.046 120.320 121.223 0.237 0.000 2.369 100 L HA -0.480 3.811 4.340 -0.162 -0.048 0.220 100 L C 2.338 179.164 176.870 -0.073 0.000 1.119 100 L CA 3.034 57.870 54.840 -0.006 0.000 0.780 100 L CB -1.361 40.739 42.059 0.068 0.000 0.906 100 L HN -0.124 8.363 8.230 0.429 0.000 0.442 101 E N -0.930 119.255 120.200 -0.024 0.000 2.130 101 E HA -0.398 3.935 4.350 -0.028 0.000 0.196 101 E C 2.651 179.193 176.600 -0.097 0.000 0.998 101 E CA 3.362 59.739 56.400 -0.038 0.000 0.806 101 E CB -0.579 29.117 29.700 -0.006 0.000 0.738 101 E HN -0.319 7.997 8.360 0.035 0.065 0.459 102 E N -2.225 117.873 120.200 -0.170 0.000 2.140 102 E HA -0.098 4.153 4.350 -0.166 0.000 0.191 102 E C 2.476 178.865 176.600 -0.352 0.000 0.973 102 E CA 2.437 58.687 56.400 -0.250 0.000 0.829 102 E CB 0.510 30.026 29.700 -0.305 0.000 0.781 102 E HN 0.337 8.489 8.360 -0.156 0.114 0.466 103 V N -0.737 118.873 119.914 -0.508 0.000 3.461 103 V HA -0.192 3.661 4.120 -0.444 0.000 0.267 103 V C 1.231 177.179 176.094 -0.244 0.000 1.186 103 V CA 1.814 63.826 62.300 -0.479 0.000 1.154 103 V CB -0.731 30.643 31.823 -0.748 0.000 0.802 103 V HN -0.561 7.216 8.190 -0.527 0.097 0.474 104 L N 0.805 121.923 121.223 -0.175 0.000 2.185 104 L HA 0.066 4.355 4.340 -0.086 0.000 0.198 104 L C 1.917 178.738 176.870 -0.081 0.000 1.079 104 L CA 2.433 57.215 54.840 -0.098 0.000 0.780 104 L CB 0.657 42.678 42.059 -0.064 0.000 0.955 104 L HN 0.021 7.984 8.230 -0.189 0.154 0.462 105 L N -3.259 117.916 121.223 -0.080 0.000 2.201 105 L HA -0.138 4.173 4.340 -0.048 0.000 0.212 105 L C 1.408 178.237 176.870 -0.067 0.000 1.105 105 L CA 2.610 57.413 54.840 -0.061 0.000 0.775 105 L CB -0.598 41.430 42.059 -0.052 0.000 0.913 105 L HN -0.574 7.602 8.230 -0.090 0.000 0.440 106 K N 0.287 120.631 120.400 -0.093 0.000 2.057 106 K HA -0.240 4.038 4.320 -0.071 0.000 0.207 106 K C 0.573 177.132 176.600 -0.068 0.000 1.049 106 K CA 1.420 57.655 56.287 -0.087 0.000 0.931 106 K CB 0.289 32.715 32.500 -0.122 0.000 0.714 106 K HN -0.340 7.814 8.250 -0.119 0.024 0.440 107 S N 0.000 115.657 115.700 -0.072 0.000 2.498 107 S HA 0.000 4.442 4.470 -0.047 0.000 0.327 107 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 107 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 107 S HN 0.000 8.253 8.310 -0.088 0.004 0.517