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 1wrt_1_S 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 4.346 4.340 0.010 0.000 0.214 4 Q C 0.000 176.035 176.000 0.059 0.000 1.003 4 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 4 Q CB 0.000 28.714 28.738 -0.039 0.000 1.108 5 S N 1.721 117.462 115.700 0.068 0.000 3.667 5 S HA -0.225 4.286 4.470 0.068 0.000 0.749 5 S C -1.703 172.969 174.600 0.120 0.000 1.786 5 S CA 0.065 58.323 58.200 0.097 0.000 1.763 5 S CB 0.270 63.555 63.200 0.143 0.000 0.356 5 S HN 0.421 8.758 8.310 0.046 0.000 0.963 6 P HA -0.143 4.324 4.420 0.080 0.000 0.214 6 P C -0.858 176.549 177.300 0.177 0.000 1.163 6 P CA 1.119 64.277 63.100 0.098 0.000 0.883 6 P CB 0.174 31.907 31.700 0.054 0.000 0.788 7 Y N -2.983 117.321 120.300 0.007 0.000 4.469 7 Y HA -0.369 4.186 4.550 0.008 0.000 0.220 7 Y C -1.556 174.349 175.900 0.009 0.000 1.078 7 Y CA 0.136 58.240 58.100 0.008 0.000 1.881 7 Y CB -1.595 36.869 38.460 0.007 0.000 1.608 7 Y HN -0.270 8.084 8.280 0.123 0.000 0.634 8 S N -1.866 113.884 115.700 0.083 0.000 3.278 8 S HA -0.206 4.287 4.470 0.039 0.000 0.857 8 S C -1.040 173.614 174.600 0.091 0.000 1.108 8 S CA -0.087 58.148 58.200 0.059 0.000 1.109 8 S CB 0.589 63.801 63.200 0.021 0.000 0.774 8 S HN -0.293 7.993 8.310 0.066 0.064 0.261 9 A N 3.664 126.521 122.820 0.061 0.000 2.260 9 A HA 0.100 4.458 4.320 0.063 0.000 0.278 9 A C -0.615 177.002 177.584 0.054 0.000 1.269 9 A CA -0.192 51.878 52.037 0.056 0.000 0.824 9 A CB 0.645 19.668 19.000 0.038 0.000 1.238 9 A HN 0.136 8.314 8.150 0.046 0.000 0.507 10 A N -2.299 120.546 122.820 0.043 0.000 2.302 10 A HA 0.086 4.435 4.320 0.047 0.000 0.285 10 A C -0.390 177.214 177.584 0.033 0.000 1.105 10 A CA -0.149 51.911 52.037 0.039 0.000 0.816 10 A CB 0.296 19.315 19.000 0.031 0.000 1.067 10 A HN 0.035 8.207 8.150 0.037 0.000 0.489 11 M N 0.579 120.200 119.600 0.034 0.000 2.821 11 M HA 0.245 4.742 4.480 0.028 0.000 0.304 11 M C -0.704 175.613 176.300 0.029 0.000 1.233 11 M CA -0.546 54.773 55.300 0.031 0.000 0.851 11 M CB 2.210 34.832 32.600 0.036 0.000 1.723 11 M HN 0.140 8.453 8.290 0.038 0.000 0.493 12 A N 1.147 123.983 122.820 0.027 0.000 2.337 12 A HA 0.413 4.745 4.320 0.021 0.000 0.329 12 A C -1.515 176.087 177.584 0.030 0.000 1.146 12 A CA -0.590 51.460 52.037 0.022 0.000 0.800 12 A CB 0.761 19.769 19.000 0.013 0.000 1.220 12 A HN 0.240 8.406 8.150 0.027 0.000 0.472 13 E N 0.943 121.160 120.200 0.028 0.000 2.412 13 E HA 0.208 4.589 4.350 0.052 0.000 0.279 13 E C -1.588 175.020 176.600 0.014 0.000 0.984 13 E CA -0.504 55.921 56.400 0.042 0.000 0.788 13 E CB 1.094 30.834 29.700 0.066 0.000 1.277 13 E HN 0.072 8.444 8.360 0.020 0.000 0.455 14 Q N -0.016 119.779 119.800 -0.008 0.000 2.965 14 Q HA 0.276 4.596 4.340 -0.033 0.000 0.379 14 Q C -1.330 174.605 176.000 -0.110 0.000 0.727 14 Q CA -0.753 55.011 55.803 -0.065 0.000 0.883 14 Q CB 1.604 30.276 28.738 -0.110 0.000 1.233 14 Q HN 0.084 8.367 8.270 0.023 0.000 0.464 15 R N 2.066 122.465 120.500 -0.167 0.000 2.526 15 R HA -0.252 4.054 4.340 -0.057 0.000 0.319 15 R C -1.152 174.980 176.300 -0.281 0.000 0.888 15 R CA 1.184 57.185 56.100 -0.165 0.000 1.127 15 R CB 0.255 30.454 30.300 -0.167 0.000 0.888 15 R HN 0.206 8.385 8.270 -0.151 0.000 0.410 16 H N 3.701 122.796 119.070 0.041 0.000 3.719 16 H HA 0.120 4.733 4.556 0.095 0.000 0.457 16 H C -0.856 174.555 175.328 0.138 0.000 1.603 16 H CA -0.141 55.962 56.048 0.092 0.000 1.502 16 H CB 0.201 30.011 29.762 0.080 0.000 2.675 16 H HN 0.197 8.535 8.280 0.097 0.000 0.707 17 Q N -0.861 119.086 119.800 0.244 0.000 2.349 17 Q HA 0.004 4.447 4.340 0.171 0.000 0.209 17 Q C 0.997 177.126 176.000 0.215 0.000 0.920 17 Q CA 0.455 56.371 55.803 0.188 0.000 0.901 17 Q CB 0.546 29.366 28.738 0.136 0.000 1.021 17 Q HN -0.075 8.327 8.270 0.221 0.000 0.519 18 E N 0.164 120.508 120.200 0.241 0.000 2.099 18 E HA -0.113 4.436 4.350 0.331 0.000 0.191 18 E C 1.565 178.320 176.600 0.258 0.000 0.962 18 E CA 1.814 58.370 56.400 0.260 0.000 0.826 18 E CB -0.434 29.360 29.700 0.156 0.000 0.788 18 E HN -0.079 8.426 8.360 0.241 0.000 0.461 19 W N -0.735 120.607 121.300 0.069 0.000 2.374 19 W HA -0.260 4.398 4.660 -0.004 0.000 0.268 19 W C -0.416 176.089 176.519 -0.023 0.000 1.199 19 W CA 2.375 59.708 57.345 -0.019 0.000 1.154 19 W CB -0.169 29.180 29.460 -0.183 0.000 1.135 19 W HN 0.160 8.592 8.180 0.420 0.000 0.580 20 L N -4.525 116.717 121.223 0.031 0.000 3.260 20 L HA 0.085 4.288 4.340 -0.228 0.000 0.171 20 L C 1.875 178.720 176.870 -0.042 0.000 1.315 20 L CA 0.200 55.002 54.840 -0.063 0.000 0.886 20 L CB 0.108 42.201 42.059 0.057 0.000 1.431 20 L HN -0.822 7.413 8.230 0.173 0.099 0.583 21 R N -1.076 119.433 120.500 0.015 0.000 2.178 21 R HA -0.448 3.848 4.340 -0.074 0.000 0.257 21 R C 3.059 179.286 176.300 -0.122 0.000 1.163 21 R CA 3.331 59.404 56.100 -0.045 0.000 0.981 21 R CB -0.217 30.075 30.300 -0.013 0.000 0.878 21 R HN -0.049 8.256 8.270 0.058 0.000 0.454 22 F N -1.637 118.283 119.950 -0.050 0.000 2.188 22 F HA -0.133 4.368 4.527 -0.043 0.000 0.289 22 F C 2.264 178.002 175.800 -0.103 0.000 1.082 22 F CA 3.440 61.406 58.000 -0.057 0.000 1.282 22 F CB 0.429 39.410 39.000 -0.032 0.000 1.060 22 F HN -0.557 7.859 8.300 0.220 0.017 0.493 23 V N 0.134 120.066 119.914 0.030 0.000 2.636 23 V HA -0.605 3.463 4.120 -0.088 0.000 0.258 23 V C 1.667 177.683 176.094 -0.130 0.000 1.092 23 V CA 3.684 65.896 62.300 -0.145 0.000 1.110 23 V CB -0.730 30.819 31.823 -0.457 0.000 0.685 23 V HN -0.667 7.548 8.190 0.043 0.000 0.481 24 D N -0.080 120.248 120.400 -0.119 0.000 2.117 24 D HA -0.175 4.394 4.640 -0.118 0.000 0.198 24 D C 2.584 178.837 176.300 -0.078 0.000 0.982 24 D CA 3.614 57.548 54.000 -0.110 0.000 0.828 24 D CB -0.002 40.731 40.800 -0.111 0.000 0.967 24 D HN -0.192 8.063 8.370 -0.108 0.050 0.464 25 L N -0.945 120.224 121.223 -0.089 0.000 2.187 25 L HA -0.364 3.928 4.340 -0.080 0.000 0.213 25 L C 1.658 178.522 176.870 -0.010 0.000 1.100 25 L CA 2.445 57.241 54.840 -0.072 0.000 0.765 25 L CB -0.437 41.550 42.059 -0.120 0.000 0.904 25 L HN 0.016 8.068 8.230 -0.115 0.109 0.437 26 L N -1.529 119.701 121.223 0.012 0.000 2.042 26 L HA -0.402 3.949 4.340 0.019 0.000 0.210 26 L C 1.077 178.030 176.870 0.139 0.000 1.076 26 L CA 3.862 58.732 54.840 0.049 0.000 0.749 26 L CB -0.247 41.842 42.059 0.050 0.000 0.893 26 L HN -0.417 7.676 8.230 -0.001 0.137 0.432 27 K N -2.502 117.958 120.400 0.101 0.000 2.283 27 K HA -0.339 4.145 4.320 0.273 0.000 0.202 27 K C 1.673 178.339 176.600 0.111 0.000 1.048 27 K CA 3.032 59.396 56.287 0.127 0.000 0.948 27 K CB -0.877 31.616 32.500 -0.011 0.000 0.742 27 K HN -0.304 7.858 8.250 0.023 0.102 0.458 28 N N 0.013 118.743 118.700 0.049 0.000 2.080 28 N HA -0.274 4.482 4.740 0.027 0.000 0.189 28 N C 1.698 177.236 175.510 0.046 0.000 1.036 28 N CA 3.251 56.318 53.050 0.029 0.000 0.846 28 N CB -0.066 38.416 38.487 -0.010 0.000 1.015 28 N HN -0.735 7.501 8.380 0.025 0.158 0.423 29 A N -0.067 122.767 122.820 0.024 0.000 1.908 29 A HA -0.282 4.034 4.320 -0.007 0.000 0.218 29 A C 1.747 179.364 177.584 0.055 0.000 1.181 29 A CA 2.787 54.821 52.037 -0.006 0.000 0.627 29 A CB -0.625 18.331 19.000 -0.074 0.000 0.818 29 A HN -0.625 7.533 8.150 0.013 0.000 0.445 30 Y N -0.636 119.717 120.300 0.089 0.000 1.974 30 Y HA -0.462 4.301 4.550 0.354 0.000 0.255 30 Y C 2.415 178.392 175.900 0.128 0.000 1.125 30 Y CA 3.345 61.527 58.100 0.136 0.000 1.085 30 Y CB -0.627 37.818 38.460 -0.026 0.000 0.957 30 Y HN -0.674 7.671 8.280 0.109 0.000 0.484 31 Q N -2.119 117.833 119.800 0.254 0.000 2.191 31 Q HA -0.529 3.878 4.340 0.112 0.000 0.220 31 Q C 2.203 178.276 176.000 0.121 0.000 1.076 31 Q CA 3.200 59.084 55.803 0.134 0.000 0.945 31 Q CB -0.392 28.392 28.738 0.077 0.000 1.081 31 Q HN -0.456 7.969 8.270 0.258 0.000 0.460 32 N N -0.755 118.000 118.700 0.092 0.000 2.542 32 N HA -0.130 4.639 4.740 0.047 0.000 0.234 32 N C -0.647 174.893 175.510 0.050 0.000 1.257 32 N CA 0.603 53.685 53.050 0.054 0.000 0.883 32 N CB -0.911 37.590 38.487 0.023 0.000 1.197 32 N HN -0.420 8.018 8.380 0.085 -0.007 0.488 33 D N -2.299 118.178 120.400 0.128 0.000 2.844 33 D HA -0.385 4.493 4.640 0.385 -0.006 0.227 33 D C 0.044 176.223 176.300 -0.201 0.000 1.169 33 D CA 1.897 55.953 54.000 0.093 0.000 0.680 33 D CB -0.590 40.242 40.800 0.053 0.000 1.062 33 D HN 0.382 8.652 8.370 0.183 0.209 0.421 34 L N -2.590 118.568 121.223 -0.109 0.000 2.629 34 L HA -0.042 4.182 4.340 -0.194 0.000 0.230 34 L C -0.405 176.329 176.870 -0.225 0.000 1.151 34 L CA -0.421 54.320 54.840 -0.166 0.000 0.924 34 L CB -0.631 41.384 42.059 -0.073 0.000 1.137 34 L HN -0.357 7.831 8.230 0.013 0.050 0.457 35 H N -2.605 116.361 119.070 -0.173 0.000 2.502 35 H HA -0.142 4.235 4.556 -0.299 0.000 0.283 35 H C 1.492 176.704 175.328 -0.193 0.000 1.015 35 H CA 1.338 57.197 56.048 -0.314 0.000 1.298 35 H CB -0.640 28.681 29.762 -0.734 0.000 1.411 35 H HN -0.315 7.588 8.280 -0.459 0.102 0.556 36 L N 1.028 121.917 121.223 -0.557 0.000 1.997 36 L HA -0.337 3.944 4.340 -0.099 0.000 0.227 36 L C -0.426 176.384 176.870 -0.101 0.000 1.087 36 L CA 5.048 59.748 54.840 -0.233 0.000 0.797 36 L CB -3.090 38.829 42.059 -0.234 0.000 0.902 36 L HN -0.390 7.201 8.230 -1.011 0.032 0.441 37 P HA -0.237 4.154 4.420 -0.049 0.000 0.208 37 P C 1.795 179.065 177.300 -0.050 0.000 1.195 37 P CA 2.528 65.590 63.100 -0.063 0.000 0.927 37 P CB -0.475 31.188 31.700 -0.062 0.000 0.778 38 L N -2.877 118.310 121.223 -0.059 0.000 1.997 38 L HA -0.451 3.868 4.340 -0.035 0.000 0.227 38 L C 2.985 179.829 176.870 -0.042 0.000 1.087 38 L CA 2.852 57.663 54.840 -0.050 0.000 0.797 38 L CB -0.162 41.855 42.059 -0.071 0.000 0.902 38 L HN -0.315 7.872 8.230 -0.071 0.000 0.441 39 L N -1.294 119.898 121.223 -0.051 0.000 1.957 39 L HA -0.454 3.868 4.340 -0.030 0.000 0.228 39 L C 1.601 178.472 176.870 0.002 0.000 1.086 39 L CA 3.069 57.898 54.840 -0.018 0.000 0.796 39 L CB -1.366 40.718 42.059 0.043 0.000 0.900 39 L HN 0.381 8.462 8.230 -0.073 0.105 0.439 40 N N -2.069 116.635 118.700 0.006 0.000 2.417 40 N HA -0.342 4.407 4.740 0.015 0.000 0.187 40 N C 2.774 178.283 175.510 -0.001 0.000 1.027 40 N CA 2.612 55.666 53.050 0.006 0.000 0.891 40 N CB 0.178 38.664 38.487 -0.001 0.000 0.956 40 N HN -0.298 8.087 8.380 0.008 0.000 0.442 41 L N 0.817 122.035 121.223 -0.009 0.000 1.943 41 L HA -0.223 4.112 4.340 -0.009 0.000 0.215 41 L C 1.542 178.410 176.870 -0.004 0.000 1.074 41 L CA 2.748 57.583 54.840 -0.009 0.000 0.759 41 L CB 0.226 42.278 42.059 -0.013 0.000 0.888 41 L HN -0.104 7.908 8.230 -0.014 0.209 0.433 42 M N -1.108 118.491 119.600 -0.002 0.000 3.242 42 M HA 0.021 4.501 4.480 0.001 0.000 0.250 42 M C -0.419 175.886 176.300 0.008 0.000 1.239 42 M CA -1.358 53.943 55.300 0.001 0.000 1.205 42 M CB -2.470 30.130 32.600 0.000 0.000 1.189 42 M HN -0.172 8.115 8.290 -0.005 0.000 0.531 43 L N 0.187 121.416 121.223 0.009 0.000 1.937 43 L HA -0.195 4.156 4.340 0.019 0.000 0.213 43 L C -0.436 176.443 176.870 0.014 0.000 1.077 43 L CA 2.316 57.165 54.840 0.015 0.000 0.758 43 L CB 0.207 42.275 42.059 0.015 0.000 0.888 43 L HN -0.731 7.422 8.230 0.006 0.081 0.433 44 T N -7.762 106.799 114.554 0.011 0.000 0.542 44 T HA -0.174 4.181 4.350 0.008 0.000 0.774 44 T C -1.593 173.114 174.700 0.012 0.000 0.992 44 T CA 0.378 62.484 62.100 0.011 0.000 4.076 44 T CB -1.066 67.808 68.868 0.011 0.000 2.303 44 T HN -0.440 7.806 8.240 0.009 0.000 0.398 45 P HA -0.326 4.101 4.420 0.012 0.000 0.212 45 P C 1.224 178.531 177.300 0.013 0.000 1.178 45 P CA 2.381 65.488 63.100 0.011 0.000 0.915 45 P CB -0.067 31.638 31.700 0.009 0.000 0.788 46 D N -3.219 117.188 120.400 0.013 0.000 2.191 46 D HA -0.343 4.304 4.640 0.013 0.000 0.190 46 D C 1.181 177.491 176.300 0.017 0.000 1.007 46 D CA 2.763 56.771 54.000 0.014 0.000 0.865 46 D CB -0.409 40.399 40.800 0.014 0.000 0.929 46 D HN 0.160 8.537 8.370 0.011 0.000 0.447 47 E N -1.959 118.252 120.200 0.018 0.000 2.106 47 E HA -0.164 4.200 4.350 0.024 0.000 0.192 47 E C 2.078 178.692 176.600 0.023 0.000 0.984 47 E CA 2.104 58.517 56.400 0.022 0.000 0.806 47 E CB 0.039 29.753 29.700 0.023 0.000 0.750 47 E HN -0.407 7.961 8.360 0.017 0.002 0.458 48 R N 0.079 120.591 120.500 0.020 0.000 2.096 48 R HA -0.390 3.964 4.340 0.024 0.000 0.240 48 R C 2.089 178.401 176.300 0.020 0.000 1.139 48 R CA 3.335 59.447 56.100 0.021 0.000 0.952 48 R CB 0.008 30.318 30.300 0.018 0.000 0.854 48 R HN -0.244 7.946 8.270 0.018 0.091 0.436 49 E N -3.557 116.653 120.200 0.018 0.000 2.485 49 E HA -0.110 4.250 4.350 0.017 0.000 0.194 49 E C 0.103 176.715 176.600 0.018 0.000 1.098 49 E CA 0.963 57.373 56.400 0.017 0.000 0.878 49 E CB -0.222 29.486 29.700 0.014 0.000 0.939 49 E HN -0.624 7.746 8.360 0.017 0.000 0.503 50 A N -1.903 120.930 122.820 0.021 0.000 1.984 50 A HA 0.192 4.525 4.320 0.021 0.000 0.203 50 A C 1.354 178.953 177.584 0.025 0.000 1.292 50 A CA 1.933 53.984 52.037 0.023 0.000 0.782 50 A CB 0.664 19.679 19.000 0.025 0.000 0.924 50 A HN 0.176 8.085 8.150 0.022 0.254 0.475 51 L N -2.584 118.655 121.223 0.027 0.000 1.997 51 L HA -0.449 3.908 4.340 0.030 0.000 0.216 51 L C 2.010 178.895 176.870 0.026 0.000 1.074 51 L CA 3.453 58.310 54.840 0.029 0.000 0.763 51 L CB -1.567 40.512 42.059 0.033 0.000 0.890 51 L HN -0.495 7.751 8.230 0.027 0.000 0.434 52 G N -2.754 106.060 108.800 0.024 0.000 2.446 52 G HA2 -0.355 3.619 3.960 0.022 0.000 0.217 52 G HA3 -0.355 3.617 3.960 0.020 0.000 0.217 52 G C 0.674 175.586 174.900 0.020 0.000 1.168 52 G CA 2.565 47.678 45.100 0.021 0.000 0.771 52 G HN 0.097 8.402 8.290 0.024 0.000 0.551 53 T N 1.741 116.307 114.554 0.020 0.000 3.077 53 T HA -0.247 4.114 4.350 0.017 0.000 0.269 53 T C 1.200 175.912 174.700 0.021 0.000 1.146 53 T CA 3.232 65.343 62.100 0.019 0.000 1.091 53 T CB -0.412 68.467 68.868 0.018 0.000 0.892 53 T HN -0.080 8.172 8.240 0.020 0.000 0.533 54 R N 1.990 122.504 120.500 0.023 0.000 2.039 54 R HA -0.141 4.215 4.340 0.027 0.000 0.218 54 R C 1.274 177.590 176.300 0.027 0.000 1.220 54 R CA 2.456 58.571 56.100 0.026 0.000 0.993 54 R CB -0.134 30.182 30.300 0.027 0.000 0.881 54 R HN -0.199 7.926 8.270 0.023 0.159 0.450 55 V N -0.086 119.843 119.914 0.026 0.000 2.636 55 V HA -0.492 3.647 4.120 0.031 0.000 0.258 55 V C 1.124 177.232 176.094 0.024 0.000 1.092 55 V CA 3.055 65.370 62.300 0.026 0.000 1.110 55 V CB -0.186 31.651 31.823 0.024 0.000 0.685 55 V HN -0.277 7.928 8.190 0.025 0.000 0.481 56 R N -1.497 119.016 120.500 0.021 0.000 2.075 56 R HA -0.299 4.281 4.340 0.015 -0.230 0.230 56 R C 2.405 178.716 176.300 0.018 0.000 1.140 56 R CA 3.359 59.469 56.100 0.017 0.000 0.928 56 R CB -0.215 30.095 30.300 0.016 0.000 0.834 56 R HN -0.654 7.578 8.270 0.021 0.050 0.429 57 I N -1.588 118.995 120.570 0.021 0.000 2.113 57 I HA -0.416 3.888 4.170 0.018 -0.123 0.242 57 I C 1.966 178.097 176.117 0.024 0.000 1.057 57 I CA 3.065 64.378 61.300 0.022 0.000 1.314 57 I CB -0.590 37.426 38.000 0.026 0.000 1.022 57 I HN -0.678 7.545 8.210 0.022 0.000 0.408 58 V N 0.957 120.890 119.914 0.031 0.000 2.214 58 V HA -0.595 3.548 4.120 0.039 0.000 0.245 58 V C 1.992 178.096 176.094 0.017 0.000 1.047 58 V CA 3.810 66.131 62.300 0.035 0.000 0.998 58 V CB -1.251 30.604 31.823 0.053 0.000 0.633 58 V HN -0.687 7.523 8.190 0.034 0.000 0.446 59 E N -1.618 118.590 120.200 0.014 0.000 2.393 59 E HA -0.384 3.962 4.350 -0.006 0.000 0.201 59 E C 1.809 178.410 176.600 0.001 0.000 1.025 59 E CA 2.798 59.199 56.400 0.003 0.000 0.856 59 E CB -0.649 29.054 29.700 0.005 0.000 0.771 59 E HN -0.503 7.869 8.360 0.020 0.000 0.526 60 E N -1.000 119.203 120.200 0.006 0.000 2.094 60 E HA -0.086 4.311 4.350 0.002 -0.046 0.193 60 E C 1.877 178.479 176.600 0.003 0.000 0.950 60 E CA 1.560 57.963 56.400 0.004 0.000 0.842 60 E CB 0.930 30.635 29.700 0.008 0.000 0.816 60 E HN -0.500 7.645 8.360 0.011 0.221 0.465 61 L N -0.670 120.557 121.223 0.007 0.000 2.103 61 L HA -0.440 3.903 4.340 0.006 0.000 0.215 61 L C 2.088 178.957 176.870 -0.002 0.000 1.080 61 L CA 3.292 58.136 54.840 0.006 0.000 0.764 61 L CB -0.097 41.970 42.059 0.012 0.000 0.890 61 L HN 0.439 8.563 8.230 0.011 0.112 0.435 62 L N -3.712 117.507 121.223 -0.007 0.000 2.356 62 L HA 0.038 4.368 4.340 -0.016 0.000 0.193 62 L C 1.854 178.715 176.870 -0.017 0.000 1.087 62 L CA 1.770 56.600 54.840 -0.017 0.000 0.817 62 L CB -0.073 41.968 42.059 -0.030 0.000 1.035 62 L HN -0.698 7.510 8.230 -0.005 0.019 0.482 63 R N -2.068 118.423 120.500 -0.016 0.000 2.423 63 R HA -0.057 4.274 4.340 -0.016 0.000 0.248 63 R C 0.718 177.013 176.300 -0.008 0.000 1.019 63 R CA 0.722 56.814 56.100 -0.014 0.000 1.119 63 R CB -0.679 29.612 30.300 -0.015 0.000 1.176 63 R HN -0.493 7.767 8.270 -0.015 0.000 0.526 64 G N -0.705 108.091 108.800 -0.006 0.000 2.784 64 G HA2 0.205 4.163 3.960 -0.002 0.000 0.208 64 G HA3 0.205 4.173 3.960 -0.000 -0.009 0.208 64 G C -0.258 174.640 174.900 -0.003 0.000 1.120 64 G CA 0.370 45.469 45.100 -0.002 0.000 0.774 64 G HN 0.478 8.622 8.290 -0.006 0.142 0.528 65 E N -0.365 119.832 120.200 -0.004 0.000 2.485 65 E HA -0.101 4.248 4.350 -0.002 0.000 0.194 65 E C -0.487 176.110 176.600 -0.005 0.000 1.098 65 E CA 1.684 58.082 56.400 -0.004 0.000 0.878 65 E CB -0.937 28.760 29.700 -0.005 0.000 0.939 65 E HN -0.741 7.616 8.360 -0.006 0.000 0.503 66 M N -2.709 116.888 119.600 -0.005 0.000 2.340 66 M HA 0.170 4.647 4.480 -0.005 0.000 0.345 66 M C -0.798 175.499 176.300 -0.004 0.000 1.008 66 M CA -0.592 54.705 55.300 -0.005 0.000 0.987 66 M CB 0.709 33.305 32.600 -0.007 0.000 1.598 66 M HN -0.410 7.745 8.290 -0.005 0.133 0.569 67 S N 1.153 116.851 115.700 -0.003 0.000 2.548 67 S HA 0.051 4.520 4.470 -0.002 0.000 0.277 67 S C 0.006 174.605 174.600 -0.001 0.000 1.315 67 S CA 0.145 58.344 58.200 -0.002 0.000 1.050 67 S CB 0.738 63.938 63.200 -0.001 0.000 0.918 67 S HN -0.616 7.692 8.310 -0.003 0.000 0.497 68 Q N 4.562 124.361 119.800 -0.001 0.000 2.339 68 Q HA -0.001 4.338 4.340 -0.001 0.000 0.205 68 Q C 1.374 177.374 176.000 -0.000 0.000 0.925 68 Q CA 1.364 57.167 55.803 -0.001 0.000 0.898 68 Q CB 0.399 29.137 28.738 -0.001 0.000 1.013 68 Q HN 0.472 8.741 8.270 -0.001 0.000 0.504 69 R N -0.538 119.963 120.500 0.000 0.000 2.339 69 R HA -0.066 4.274 4.340 0.001 0.000 0.199 69 R C -1.278 175.023 176.300 0.001 0.000 1.018 69 R CA 0.065 56.166 56.100 0.001 0.000 1.036 69 R CB -0.100 30.200 30.300 0.001 0.000 0.899 69 R HN -0.361 7.909 8.270 0.000 0.000 0.473 70 E N -3.690 116.510 120.200 0.001 0.000 3.439 70 E HA -0.286 4.065 4.350 0.001 0.000 0.149 70 E C -1.397 175.205 176.600 0.002 0.000 1.846 70 E CA 0.403 56.804 56.400 0.001 0.000 0.770 70 E CB -1.054 28.647 29.700 0.001 0.000 1.082 70 E HN -0.355 7.921 8.360 0.001 0.084 0.357 71 L N 0.152 121.376 121.223 0.003 0.000 2.609 71 L HA 0.029 4.372 4.340 0.004 0.000 0.230 71 L C 0.130 177.003 176.870 0.004 0.000 1.087 71 L CA 1.309 56.151 54.840 0.004 0.000 0.874 71 L CB 1.071 43.132 42.059 0.004 0.000 1.114 71 L HN 0.331 8.562 8.230 0.002 0.000 0.488 72 K N -6.305 114.097 120.400 0.004 0.000 2.582 72 K HA 0.121 4.444 4.320 0.005 0.000 0.204 72 K C -0.789 175.813 176.600 0.003 0.000 1.221 72 K CA 0.469 56.759 56.287 0.004 0.000 1.048 72 K CB -0.039 32.464 32.500 0.005 0.000 1.011 72 K HN -0.282 7.969 8.250 0.003 0.000 0.597 73 N N 0.236 118.938 118.700 0.003 0.000 2.499 73 N HA 0.025 4.767 4.740 0.002 0.000 0.182 73 N C -1.173 174.338 175.510 0.002 0.000 1.034 73 N CA 1.006 54.057 53.050 0.002 0.000 0.882 73 N CB 0.891 39.379 38.487 0.001 0.000 1.125 73 N HN -0.118 8.264 8.380 0.003 0.000 0.436 74 E N -1.185 119.016 120.200 0.002 0.000 3.011 74 E HA 0.165 4.516 4.350 0.002 0.000 0.315 74 E C -1.567 175.034 176.600 0.002 0.000 1.176 74 E CA -0.114 56.287 56.400 0.002 0.000 0.819 74 E CB 1.282 30.983 29.700 0.002 0.000 1.508 74 E HN -0.389 7.973 8.360 0.002 0.000 0.381 75 L N 1.276 122.500 121.223 0.003 0.000 2.803 75 L HA 0.313 4.654 4.340 0.003 0.000 0.246 75 L C 0.817 177.689 176.870 0.003 0.000 1.100 75 L CA 0.437 55.279 54.840 0.003 0.000 0.919 75 L CB 0.964 43.026 42.059 0.004 0.000 1.285 75 L HN -0.178 8.054 8.230 0.003 0.000 0.522 76 G N -0.086 108.716 108.800 0.003 0.000 2.383 76 G HA2 -0.261 3.701 3.960 0.003 0.000 0.229 76 G HA3 -0.261 3.701 3.960 0.003 0.000 0.229 76 G C -0.432 174.470 174.900 0.004 0.000 1.089 76 G CA -0.229 44.873 45.100 0.003 0.000 0.640 76 G HN -0.262 8.030 8.290 0.003 0.000 0.510 77 A N 0.289 123.112 122.820 0.004 0.000 2.628 77 A HA 0.388 4.711 4.320 0.005 0.000 0.267 77 A C 0.730 178.317 177.584 0.005 0.000 1.159 77 A CA -0.139 51.901 52.037 0.005 0.000 0.972 77 A CB 0.550 19.552 19.000 0.005 0.000 1.211 77 A HN -0.104 7.939 8.150 0.004 0.109 0.576 78 G N 0.222 109.025 108.800 0.005 0.000 2.404 78 G HA2 -0.142 3.822 3.960 0.006 0.000 0.214 78 G HA3 -0.142 3.821 3.960 0.006 0.000 0.214 78 G C 0.521 175.425 174.900 0.007 0.000 1.189 78 G CA 1.051 46.154 45.100 0.006 0.000 0.789 78 G HN -0.011 8.282 8.290 0.005 0.000 0.533 79 I N -0.098 120.475 120.570 0.006 0.000 3.535 79 I HA -0.157 4.018 4.170 0.007 0.000 0.307 79 I C 0.356 176.477 176.117 0.007 0.000 1.200 79 I CA -0.330 60.974 61.300 0.007 0.000 1.193 79 I CB -1.092 36.912 38.000 0.006 0.000 1.003 79 I HN -0.160 8.053 8.210 0.005 0.000 0.505 80 A N 1.579 124.403 122.820 0.007 0.000 2.279 80 A HA -0.236 4.088 4.320 0.006 0.000 0.190 80 A C 1.175 178.764 177.584 0.008 0.000 1.210 80 A CA 2.501 54.542 52.037 0.007 0.000 0.768 80 A CB 0.088 19.092 19.000 0.007 0.000 0.887 80 A HN -0.868 7.125 8.150 0.007 0.161 0.530 81 T N -2.274 112.286 114.554 0.009 0.000 3.134 81 T HA 0.031 4.387 4.350 0.010 0.000 0.260 81 T C 1.093 175.801 174.700 0.013 0.000 1.027 81 T CA -0.467 61.640 62.100 0.011 0.000 0.913 81 T CB -1.170 67.705 68.868 0.011 0.000 1.046 81 T HN -0.018 8.228 8.240 0.009 0.000 0.553 82 I N -1.994 118.583 120.570 0.013 0.000 2.361 82 I HA -0.199 3.981 4.170 0.017 0.000 0.251 82 I C -0.375 175.752 176.117 0.017 0.000 1.133 82 I CA 2.405 63.715 61.300 0.015 0.000 1.413 82 I CB -0.070 37.938 38.000 0.014 0.000 1.073 82 I HN -0.119 8.036 8.210 0.012 0.062 0.424 83 T N -2.202 112.361 114.554 0.015 0.000 3.087 83 T HA 0.017 4.379 4.350 0.019 0.000 0.237 83 T C 1.023 175.732 174.700 0.015 0.000 0.990 83 T CA 1.445 63.554 62.100 0.016 0.000 1.160 83 T CB 0.609 69.485 68.868 0.013 0.000 0.923 83 T HN -0.449 7.784 8.240 0.013 0.015 0.442 84 R N 0.976 121.483 120.500 0.012 0.000 2.113 84 R HA -0.368 3.978 4.340 0.010 0.000 0.231 84 R C 1.181 177.488 176.300 0.012 0.000 1.129 84 R CA 2.984 59.090 56.100 0.011 0.000 0.915 84 R CB 0.206 30.511 30.300 0.008 0.000 0.837 84 R HN -0.013 8.264 8.270 0.011 0.000 0.430 85 G N -2.850 105.958 108.800 0.012 0.000 4.163 85 G HA2 -0.406 3.563 3.960 0.015 0.000 0.300 85 G HA3 -0.406 3.564 3.960 0.016 0.000 0.300 85 G C -0.191 174.715 174.900 0.009 0.000 1.488 85 G CA 1.180 46.288 45.100 0.013 0.000 1.052 85 G HN 0.174 8.471 8.290 0.012 0.000 0.687 86 S N 2.706 118.410 115.700 0.007 0.000 3.624 86 S HA 0.011 4.482 4.470 0.001 0.000 0.244 86 S C -0.770 173.829 174.600 -0.002 0.000 1.115 86 S CA 0.145 58.346 58.200 0.001 0.000 0.820 86 S CB 1.519 64.718 63.200 -0.002 0.000 0.964 86 S HN 0.197 8.512 8.310 0.008 0.000 0.508 87 N N 1.764 120.462 118.700 -0.003 0.000 2.549 87 N HA 0.105 4.843 4.740 -0.003 0.000 0.290 87 N C -1.692 173.818 175.510 -0.000 0.000 1.122 87 N CA 0.193 53.241 53.050 -0.004 0.000 0.885 87 N CB 1.016 39.496 38.487 -0.012 0.000 1.455 87 N HN -0.047 8.332 8.380 -0.001 0.000 0.521 88 S N 3.319 119.021 115.700 0.003 0.000 2.545 88 S HA 0.151 4.625 4.470 0.007 0.000 0.259 88 S C -0.592 174.012 174.600 0.007 0.000 1.092 88 S CA 0.026 58.230 58.200 0.007 0.000 1.054 88 S CB 0.402 63.609 63.200 0.012 0.000 1.146 88 S HN -0.023 8.288 8.310 0.002 0.000 0.447 89 L N 3.447 124.674 121.223 0.006 0.000 2.378 89 L HA 0.463 4.806 4.340 0.005 0.000 0.195 89 L C -0.115 176.760 176.870 0.008 0.000 1.287 89 L CA 0.511 55.355 54.840 0.006 0.000 1.364 89 L CB 0.196 42.258 42.059 0.004 0.000 1.310 89 L HN -0.189 8.044 8.230 0.006 0.000 0.732 90 K N -0.122 120.283 120.400 0.008 0.000 2.676 90 K HA 0.092 4.419 4.320 0.011 0.000 0.205 90 K C -1.153 175.455 176.600 0.012 0.000 1.084 90 K CA -0.187 56.106 56.287 0.010 0.000 1.057 90 K CB 0.313 32.818 32.500 0.008 0.000 0.791 90 K HN -0.126 8.129 8.250 0.008 0.000 0.484 91 A N -2.396 120.432 122.820 0.014 0.000 2.600 91 A HA 0.258 4.588 4.320 0.017 0.000 0.252 91 A C -0.717 176.879 177.584 0.021 0.000 1.200 91 A CA 0.364 52.411 52.037 0.016 0.000 0.981 91 A CB -0.079 18.930 19.000 0.014 0.000 1.207 91 A HN -0.168 7.990 8.150 0.013 0.000 0.577 92 A N 0.098 122.931 122.820 0.021 0.000 1.911 92 A HA 0.336 4.833 4.320 0.029 -0.160 0.212 92 A C -1.401 176.203 177.584 0.033 0.000 1.189 92 A CA 1.631 53.684 52.037 0.027 0.000 0.639 92 A CB -1.758 17.256 19.000 0.024 0.000 0.839 92 A HN 0.512 8.673 8.150 0.018 0.000 0.449 93 P HA -0.128 4.315 4.420 0.038 0.000 0.217 93 P C 0.924 178.243 177.300 0.033 0.000 1.154 93 P CA 2.065 65.184 63.100 0.032 0.000 0.841 93 P CB -0.546 31.169 31.700 0.024 0.000 0.788 94 V N -3.564 116.366 119.914 0.027 0.000 2.944 94 V HA -0.298 3.837 4.120 0.023 0.000 0.265 94 V C 0.895 177.009 176.094 0.033 0.000 1.125 94 V CA 2.379 64.695 62.300 0.026 0.000 1.145 94 V CB -1.406 30.430 31.823 0.021 0.000 0.725 94 V HN 0.152 8.356 8.190 0.024 0.000 0.510 95 E N -4.459 115.765 120.200 0.040 0.000 2.415 95 E HA 0.033 4.570 4.350 0.045 -0.160 0.197 95 E C 0.945 177.586 176.600 0.070 0.000 1.007 95 E CA 0.685 57.114 56.400 0.048 0.000 0.890 95 E CB 0.737 30.463 29.700 0.043 0.000 0.891 95 E HN -0.752 7.430 8.360 0.038 0.201 0.496 96 L N 0.715 121.981 121.223 0.071 0.000 2.084 96 L HA -0.163 4.256 4.340 0.131 0.000 0.202 96 L C 0.931 177.865 176.870 0.106 0.000 1.074 96 L CA 2.351 57.253 54.840 0.103 0.000 0.757 96 L CB 0.016 42.126 42.059 0.084 0.000 0.918 96 L HN 0.046 8.155 8.230 0.057 0.155 0.444 97 R N -2.130 118.407 120.500 0.062 0.000 2.204 97 R HA -0.458 3.894 4.340 0.021 0.000 0.253 97 R C 2.588 178.913 176.300 0.041 0.000 1.172 97 R CA 3.383 59.505 56.100 0.036 0.000 0.994 97 R CB -0.700 29.612 30.300 0.020 0.000 0.874 97 R HN -0.497 7.804 8.270 0.052 0.000 0.462 98 Q N -1.282 118.561 119.800 0.072 0.000 1.985 98 Q HA -0.344 4.027 4.340 0.051 0.000 0.207 98 Q C 2.328 178.404 176.000 0.127 0.000 0.996 98 Q CA 2.828 58.681 55.803 0.085 0.000 0.851 98 Q CB -0.510 28.287 28.738 0.098 0.000 0.921 98 Q HN -0.031 8.246 8.270 0.075 0.039 0.418 99 W N -0.481 120.812 121.300 -0.012 0.000 2.452 99 W HA -0.227 4.423 4.660 -0.018 0.000 0.313 99 W C 1.973 178.482 176.519 -0.017 0.000 1.176 99 W CA 2.690 60.025 57.345 -0.017 0.000 1.350 99 W CB -0.020 29.427 29.460 -0.021 0.000 1.148 99 W HN -0.615 7.743 8.180 0.296 0.000 0.498 100 L N -0.847 120.358 121.223 -0.029 0.000 2.151 100 L HA -0.626 3.374 4.340 -0.565 0.000 0.219 100 L C 1.921 178.563 176.870 -0.379 0.000 1.083 100 L CA 3.763 58.422 54.840 -0.301 0.000 0.782 100 L CB -0.420 41.612 42.059 -0.045 0.000 0.891 100 L HN -0.358 8.055 8.230 0.306 0.000 0.439 101 E N -1.800 118.256 120.200 -0.241 0.000 2.077 101 E HA -0.379 3.874 4.350 -0.162 0.000 0.193 101 E C 2.473 178.915 176.600 -0.263 0.000 0.989 101 E CA 3.273 59.557 56.400 -0.194 0.000 0.800 101 E CB -0.478 29.158 29.700 -0.106 0.000 0.746 101 E HN -0.476 7.771 8.360 -0.146 0.025 0.452 102 E N -1.806 118.184 120.200 -0.350 0.000 2.150 102 E HA -0.285 3.948 4.350 -0.195 0.000 0.193 102 E C 2.337 178.684 176.600 -0.422 0.000 0.985 102 E CA 2.876 59.081 56.400 -0.325 0.000 0.814 102 E CB 0.062 29.607 29.700 -0.257 0.000 0.752 102 E HN 0.157 8.204 8.360 -0.360 0.098 0.466 103 V N -0.012 119.449 119.914 -0.754 0.000 2.500 103 V HA -0.196 3.703 4.120 -0.369 0.000 0.243 103 V C 1.374 177.258 176.094 -0.350 0.000 1.039 103 V CA 2.467 64.408 62.300 -0.599 0.000 1.053 103 V CB 0.190 31.383 31.823 -1.051 0.000 0.695 103 V HN -0.708 6.833 8.190 -1.082 0.000 0.463 104 L N -2.073 118.946 121.223 -0.340 0.000 2.249 104 L HA -0.082 4.163 4.340 -0.158 0.000 0.207 104 L C 1.288 178.071 176.870 -0.145 0.000 1.090 104 L CA 2.267 56.991 54.840 -0.194 0.000 0.802 104 L CB 0.217 42.178 42.059 -0.164 0.000 0.947 104 L HN -0.350 7.619 8.230 -0.435 0.000 0.453 105 L N -3.537 117.591 121.223 -0.158 0.000 2.221 105 L HA -0.021 4.266 4.340 -0.088 0.000 0.202 105 L C -0.406 176.404 176.870 -0.100 0.000 1.074 105 L CA 0.293 55.067 54.840 -0.110 0.000 0.795 105 L CB 1.259 43.257 42.059 -0.102 0.000 0.960 105 L HN -0.517 7.494 8.230 -0.207 0.094 0.458 106 K N -1.326 118.999 120.400 -0.124 0.000 4.387 106 K HA -0.405 3.966 4.320 -0.104 -0.113 0.290 106 K C -1.659 174.902 176.600 -0.064 0.000 0.936 106 K CA 0.744 56.974 56.287 -0.094 0.000 0.890 106 K CB -1.656 30.796 32.500 -0.079 0.000 1.617 106 K HN -0.489 7.578 8.250 -0.167 0.083 0.437 107 S N 0.000 115.664 115.700 -0.061 0.000 2.498 107 S HA 0.000 4.449 4.470 -0.035 0.000 0.327 107 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 107 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 107 S HN 0.000 8.267 8.310 -0.072 0.000 0.517