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 1wgw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGADL GRKITSALRS LSNATIINEE VLNAMLKEVC TALLEADVNI DATA SEQUENCE KLVKQLRENV KSAIDLEEMA SGLNKRKMIQ HAVFKELVKV KVYSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 1.188 116.887 115.700 -0.002 0.000 2.546 2 S HA 0.074 4.544 4.470 -0.001 0.000 0.303 2 S C -1.804 172.796 174.600 -0.001 0.000 1.067 2 S CA 0.063 58.263 58.200 -0.002 0.000 0.944 2 S CB 1.285 64.484 63.200 -0.002 0.000 1.155 2 S HN -0.005 8.304 8.310 -0.001 0.000 0.449 3 S N 2.908 118.608 115.700 -0.001 0.000 2.608 3 S HA 0.428 4.897 4.470 -0.001 0.000 0.291 3 S C 0.304 174.904 174.600 -0.001 0.000 1.146 3 S CA -0.549 57.651 58.200 -0.001 0.000 1.043 3 S CB 0.694 63.894 63.200 -0.001 0.000 1.037 3 S HN 0.231 8.541 8.310 -0.001 0.000 0.520 4 G N 1.681 110.480 108.800 -0.001 0.000 2.814 4 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.677 4 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.677 4 G C -1.396 173.502 174.900 -0.002 0.000 1.429 4 G CA -0.478 44.621 45.100 -0.001 0.000 0.868 4 G HN -0.096 8.193 8.290 -0.001 0.000 0.553 5 S N -0.267 115.432 115.700 -0.003 0.000 2.620 5 S HA 0.307 4.774 4.470 -0.004 0.000 0.244 5 S C -0.763 173.834 174.600 -0.004 0.000 1.192 5 S CA 0.441 58.639 58.200 -0.004 0.000 1.148 5 S CB 0.239 63.437 63.200 -0.004 0.000 1.106 5 S HN 0.070 8.378 8.310 -0.003 0.000 0.474 6 S N 4.232 119.929 115.700 -0.004 0.000 3.327 6 S HA 0.037 4.503 4.470 -0.006 0.000 0.175 6 S C -0.437 174.161 174.600 -0.003 0.000 0.888 6 S CA 1.037 59.235 58.200 -0.004 0.000 1.332 6 S CB 0.109 63.307 63.200 -0.002 0.000 1.191 6 S HN 0.331 8.639 8.310 -0.003 0.000 0.367 7 G N 1.403 110.202 108.800 -0.001 0.000 1.960 7 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.066 7 G HA3 -0.153 3.807 3.960 0.000 0.000 0.066 7 G C -1.091 173.811 174.900 0.003 0.000 0.709 7 G CA 0.864 45.964 45.100 -0.000 0.000 1.109 7 G HN -0.077 8.213 8.290 -0.000 0.000 0.343 8 A N 2.141 124.965 122.820 0.008 0.000 1.266 8 A HA -0.386 3.946 4.320 0.021 0.000 0.297 8 A C 1.169 178.759 177.584 0.010 0.000 1.787 8 A CA 1.418 53.462 52.037 0.013 0.000 1.093 8 A CB -1.561 17.445 19.000 0.009 0.000 1.471 8 A HN -0.071 8.085 8.150 0.011 0.000 0.723 9 D N 0.438 120.840 120.400 0.003 0.000 2.239 9 D HA -0.247 4.394 4.640 0.002 0.000 0.202 9 D C 1.989 178.284 176.300 -0.008 0.000 0.993 9 D CA 2.457 56.456 54.000 -0.001 0.000 0.874 9 D CB -0.191 40.607 40.800 -0.004 0.000 0.922 9 D HN -0.160 8.180 8.370 0.002 0.032 0.464 10 L N -1.419 119.798 121.223 -0.009 0.000 1.921 10 L HA -0.369 3.956 4.340 -0.026 0.000 0.219 10 L C 2.301 179.151 176.870 -0.034 0.000 1.081 10 L CA 3.187 58.014 54.840 -0.021 0.000 0.771 10 L CB -0.848 41.200 42.059 -0.018 0.000 0.888 10 L HN -0.303 7.898 8.230 -0.005 0.027 0.433 11 G N -3.173 105.615 108.800 -0.020 0.000 2.532 11 G HA2 -0.318 3.574 3.960 -0.113 0.000 0.222 11 G HA3 -0.318 3.668 3.960 0.043 0.000 0.222 11 G C 1.598 176.487 174.900 -0.018 0.000 1.102 11 G CA 1.904 46.987 45.100 -0.028 0.000 0.742 11 G HN 0.172 8.462 8.290 -0.001 0.000 0.577 12 R N 1.028 121.528 120.500 0.001 0.000 2.115 12 R HA -0.167 4.189 4.340 0.028 0.000 0.226 12 R C 2.341 178.631 176.300 -0.015 0.000 1.100 12 R CA 2.441 58.545 56.100 0.007 0.000 0.980 12 R CB -0.185 30.121 30.300 0.009 0.000 0.875 12 R HN -0.074 8.056 8.270 0.002 0.141 0.445 13 K N -0.711 119.670 120.400 -0.032 0.000 2.103 13 K HA -0.214 4.090 4.320 -0.027 0.000 0.204 13 K C 2.563 179.126 176.600 -0.062 0.000 1.052 13 K CA 3.306 59.569 56.287 -0.039 0.000 0.945 13 K CB -0.068 32.410 32.500 -0.038 0.000 0.722 13 K HN 0.204 8.281 8.250 -0.033 0.153 0.443 14 I N 0.024 120.532 120.570 -0.103 0.000 2.339 14 I HA -0.245 3.849 4.170 -0.126 0.000 0.245 14 I C 1.385 177.411 176.117 -0.152 0.000 1.096 14 I CA 2.965 64.167 61.300 -0.163 0.000 1.408 14 I CB 0.211 38.049 38.000 -0.270 0.000 1.092 14 I HN -0.625 7.428 8.210 -0.108 0.092 0.423 15 T N 3.454 117.936 114.554 -0.119 0.000 2.564 15 T HA -0.647 3.731 4.350 0.045 0.000 0.264 15 T C 1.670 176.380 174.700 0.016 0.000 1.100 15 T CA 5.783 67.888 62.100 0.008 0.000 1.171 15 T CB -0.229 68.694 68.868 0.092 0.000 0.863 15 T HN 0.789 8.826 8.240 -0.113 0.136 0.430 16 S N 0.274 115.975 115.700 0.003 0.000 2.380 16 S HA -0.355 4.125 4.470 0.017 0.000 0.229 16 S C 1.760 176.358 174.600 -0.004 0.000 1.043 16 S CA 3.359 61.562 58.200 0.004 0.000 1.038 16 S CB -0.260 62.938 63.200 -0.003 0.000 0.872 16 S HN -0.584 7.723 8.310 -0.004 0.000 0.456 17 A N 1.453 124.257 122.820 -0.025 0.000 1.841 17 A HA -0.294 4.014 4.320 -0.020 0.000 0.216 17 A C 2.624 180.199 177.584 -0.015 0.000 1.199 17 A CA 2.799 54.819 52.037 -0.029 0.000 0.621 17 A CB -0.846 18.121 19.000 -0.055 0.000 0.835 17 A HN -0.199 7.817 8.150 -0.042 0.109 0.445 18 L N -1.987 119.222 121.223 -0.023 0.000 2.081 18 L HA -0.436 3.911 4.340 0.011 0.000 0.212 18 L C 2.896 179.793 176.870 0.044 0.000 1.080 18 L CA 2.802 57.652 54.840 0.017 0.000 0.754 18 L CB -0.716 41.369 42.059 0.042 0.000 0.893 18 L HN -0.041 8.152 8.230 -0.061 0.000 0.433 19 R N -2.360 118.166 120.500 0.045 0.000 2.189 19 R HA -0.226 4.146 4.340 0.054 0.000 0.223 19 R C 2.157 178.473 176.300 0.027 0.000 1.092 19 R CA 1.374 57.500 56.100 0.043 0.000 0.989 19 R CB -1.069 29.256 30.300 0.041 0.000 0.876 19 R HN 0.812 8.899 8.270 0.037 0.205 0.457 20 S N -1.039 114.671 115.700 0.017 0.000 2.474 20 S HA -0.223 4.253 4.470 0.011 0.000 0.235 20 S C 1.443 176.052 174.600 0.014 0.000 0.997 20 S CA 2.700 60.907 58.200 0.012 0.000 0.949 20 S CB -0.504 62.699 63.200 0.004 0.000 0.766 20 S HN 0.147 8.276 8.310 0.013 0.189 0.517 21 L N -0.884 120.351 121.223 0.020 0.000 2.071 21 L HA -0.217 4.133 4.340 0.017 0.000 0.201 21 L C 0.634 177.519 176.870 0.024 0.000 1.076 21 L CA 2.436 57.289 54.840 0.022 0.000 0.755 21 L CB 0.064 42.139 42.059 0.028 0.000 0.915 21 L HN -0.322 7.745 8.230 0.024 0.178 0.445 22 S N -3.251 112.467 115.700 0.030 0.000 2.421 22 S HA -0.392 4.095 4.470 0.029 0.000 0.239 22 S C 1.345 175.957 174.600 0.021 0.000 1.054 22 S CA 2.689 60.906 58.200 0.028 0.000 1.035 22 S CB 0.074 63.293 63.200 0.031 0.000 0.840 22 S HN -0.577 7.755 8.310 0.037 0.000 0.475 23 N N 1.539 120.249 118.700 0.018 0.000 2.220 23 N HA -0.101 4.647 4.740 0.013 0.000 0.182 23 N C 0.849 176.367 175.510 0.012 0.000 1.023 23 N CA 0.848 53.907 53.050 0.014 0.000 0.856 23 N CB 0.639 39.134 38.487 0.012 0.000 0.997 23 N HN -0.904 7.470 8.380 0.020 0.018 0.429 24 A N -2.105 120.723 122.820 0.012 0.000 2.586 24 A HA -0.214 4.111 4.320 0.009 0.000 0.231 24 A C -0.681 176.909 177.584 0.011 0.000 1.055 24 A CA 0.859 52.903 52.037 0.011 0.000 0.756 24 A CB 0.491 19.497 19.000 0.011 0.000 0.988 24 A HN -0.497 7.594 8.150 0.014 0.067 0.509 25 T N 0.948 115.508 114.554 0.009 0.000 2.999 25 T HA 0.056 4.412 4.350 0.010 0.000 0.247 25 T C 0.518 175.223 174.700 0.008 0.000 1.012 25 T CA 1.093 63.198 62.100 0.009 0.000 1.048 25 T CB 0.649 69.522 68.868 0.007 0.000 1.020 25 T HN -0.003 8.242 8.240 0.008 0.000 0.478 26 I N 0.135 120.709 120.570 0.008 0.000 2.094 26 I HA -0.166 4.008 4.170 0.006 0.000 0.234 26 I C -0.408 175.713 176.117 0.008 0.000 1.063 26 I CA 0.595 61.899 61.300 0.007 0.000 1.328 26 I CB -0.562 37.441 38.000 0.006 0.000 1.058 26 I HN -0.507 7.708 8.210 0.007 0.000 0.400 27 I N -1.669 118.906 120.570 0.009 0.000 8.192 27 I HA -0.332 3.844 4.170 0.010 0.000 0.126 27 I C -2.278 173.844 176.117 0.009 0.000 1.847 27 I CA 0.043 61.349 61.300 0.010 0.000 2.049 27 I CB -0.974 37.033 38.000 0.013 0.000 3.776 27 I HN 0.055 8.270 8.210 0.008 0.000 0.173 28 N N 0.611 119.315 118.700 0.008 0.000 3.039 28 N HA 0.179 4.923 4.740 0.007 0.000 0.257 28 N C -0.228 175.286 175.510 0.006 0.000 1.497 28 N CA -1.411 51.643 53.050 0.007 0.000 0.861 28 N CB 1.204 39.694 38.487 0.005 0.000 1.479 28 N HN -0.606 7.779 8.380 0.008 0.000 0.547 29 E N 0.498 120.701 120.200 0.005 0.000 2.086 29 E HA -0.549 3.804 4.350 0.005 0.000 0.200 29 E C 1.535 178.137 176.600 0.003 0.000 1.012 29 E CA 4.286 60.689 56.400 0.004 0.000 0.812 29 E CB 0.025 29.727 29.700 0.004 0.000 0.743 29 E HN 0.621 8.984 8.360 0.005 0.000 0.453 30 E N -0.967 119.235 120.200 0.003 0.000 2.049 30 E HA -0.306 4.045 4.350 0.001 0.000 0.198 30 E C 1.938 178.539 176.600 0.001 0.000 1.007 30 E CA 3.007 59.408 56.400 0.002 0.000 0.809 30 E CB -0.566 29.135 29.700 0.002 0.000 0.749 30 E HN -0.026 8.371 8.360 0.003 -0.035 0.450 31 V N 0.221 120.137 119.914 0.003 0.000 2.220 31 V HA -0.583 3.539 4.120 0.002 0.000 0.250 31 V C 1.969 178.063 176.094 0.001 0.000 1.053 31 V CA 4.805 67.107 62.300 0.003 0.000 1.019 31 V CB -0.523 31.303 31.823 0.006 0.000 0.646 31 V HN 0.527 9.204 8.190 0.004 -0.485 0.455 32 L N -1.115 120.109 121.223 0.003 0.000 2.010 32 L HA -0.529 3.811 4.340 0.001 0.000 0.219 32 L C 2.053 178.921 176.870 -0.003 0.000 1.077 32 L CA 3.703 58.544 54.840 0.001 0.000 0.773 32 L CB -0.385 41.677 42.059 0.005 0.000 0.892 32 L HN -0.447 7.786 8.230 0.005 0.000 0.436 33 N N -1.409 117.290 118.700 -0.002 0.000 2.036 33 N HA -0.445 4.293 4.740 -0.004 0.000 0.195 33 N C 2.041 177.548 175.510 -0.006 0.000 1.037 33 N CA 3.294 56.342 53.050 -0.003 0.000 0.855 33 N CB -0.356 38.130 38.487 -0.002 0.000 1.033 33 N HN 0.183 8.454 8.380 0.000 0.108 0.423 34 A N -0.099 122.718 122.820 -0.004 0.000 1.835 34 A HA -0.330 3.987 4.320 -0.006 0.000 0.215 34 A C 2.120 179.699 177.584 -0.009 0.000 1.199 34 A CA 2.927 54.961 52.037 -0.006 0.000 0.615 34 A CB -0.328 18.670 19.000 -0.004 0.000 0.838 34 A HN 0.584 8.531 8.150 -0.003 0.201 0.444 35 M N -0.253 119.342 119.600 -0.009 0.000 2.143 35 M HA -0.423 4.049 4.480 -0.014 0.000 0.258 35 M C 2.223 178.510 176.300 -0.021 0.000 1.071 35 M CA 2.946 58.238 55.300 -0.014 0.000 1.088 35 M CB -0.336 32.258 32.600 -0.011 0.000 1.360 35 M HN 0.338 8.511 8.290 -0.006 0.114 0.404 36 L N -1.612 119.600 121.223 -0.018 0.000 1.989 36 L HA -0.465 3.858 4.340 -0.029 0.000 0.211 36 L C 1.794 178.650 176.870 -0.023 0.000 1.071 36 L CA 3.230 58.057 54.840 -0.022 0.000 0.749 36 L CB -0.675 41.374 42.059 -0.015 0.000 0.890 36 L HN 0.789 8.794 8.230 -0.013 0.218 0.431 37 K N -2.607 117.782 120.400 -0.018 0.000 2.286 37 K HA -0.384 3.927 4.320 -0.016 0.000 0.203 37 K C 0.591 177.178 176.600 -0.021 0.000 1.045 37 K CA 2.695 58.972 56.287 -0.017 0.000 0.935 37 K CB -0.577 31.915 32.500 -0.012 0.000 0.737 37 K HN -0.235 7.928 8.250 -0.014 0.078 0.460 38 E N -4.652 115.534 120.200 -0.024 0.000 2.276 38 E HA -0.059 4.276 4.350 -0.025 0.000 0.193 38 E C 2.310 178.885 176.600 -0.042 0.000 0.983 38 E CA 1.392 57.775 56.400 -0.029 0.000 0.861 38 E CB 0.560 30.244 29.700 -0.026 0.000 0.817 38 E HN -0.434 7.716 8.360 -0.024 0.196 0.485 39 V N 0.605 120.490 119.914 -0.048 0.000 2.403 39 V HA -0.299 3.773 4.120 -0.081 0.000 0.239 39 V C 1.405 177.466 176.094 -0.055 0.000 1.041 39 V CA 3.685 65.945 62.300 -0.067 0.000 1.051 39 V CB 0.418 32.193 31.823 -0.079 0.000 0.704 39 V HN 0.094 8.104 8.190 -0.041 0.156 0.472 40 C N -1.433 117.842 119.300 -0.041 0.000 2.392 40 C HA -0.508 3.932 4.460 -0.034 0.000 0.276 40 C C 1.869 176.841 174.990 -0.030 0.000 1.212 40 C CA 4.217 63.215 59.018 -0.032 0.000 1.791 40 C CB -0.579 27.147 27.740 -0.023 0.000 2.063 40 C HN 0.730 8.825 8.230 -0.037 0.113 0.481 41 T N 2.821 117.357 114.554 -0.030 0.000 2.595 41 T HA -0.478 3.859 4.350 -0.021 0.000 0.264 41 T C 1.645 176.327 174.700 -0.030 0.000 1.058 41 T CA 5.075 67.159 62.100 -0.026 0.000 1.166 41 T CB -0.628 68.225 68.868 -0.025 0.000 0.863 41 T HN -0.453 7.757 8.240 -0.031 0.012 0.415 42 A N 2.245 125.042 122.820 -0.039 0.000 1.896 42 A HA -0.215 4.249 4.320 -0.036 -0.165 0.220 42 A C 1.493 179.055 177.584 -0.037 0.000 1.206 42 A CA 2.746 54.757 52.037 -0.043 0.000 0.647 42 A CB -0.988 17.974 19.000 -0.063 0.000 0.828 42 A HN -0.419 7.704 8.150 -0.045 0.000 0.455 43 L N -3.233 117.966 121.223 -0.039 0.000 2.042 43 L HA -0.266 4.055 4.340 -0.031 0.000 0.210 43 L C 2.075 178.932 176.870 -0.022 0.000 1.076 43 L CA 2.553 57.374 54.840 -0.031 0.000 0.749 43 L CB -0.552 41.488 42.059 -0.031 0.000 0.893 43 L HN -0.680 7.533 8.230 -0.046 -0.011 0.432 44 L N -2.646 118.565 121.223 -0.021 0.000 2.131 44 L HA -0.315 4.017 4.340 -0.013 0.000 0.210 44 L C 2.335 179.196 176.870 -0.014 0.000 1.092 44 L CA 2.653 57.484 54.840 -0.015 0.000 0.759 44 L CB -0.025 42.026 42.059 -0.014 0.000 0.903 44 L HN 0.069 8.090 8.230 -0.024 0.195 0.435 45 E N -4.320 115.870 120.200 -0.017 0.000 2.502 45 E HA -0.167 4.176 4.350 -0.013 0.000 0.194 45 E C -0.047 176.544 176.600 -0.015 0.000 1.062 45 E CA 0.803 57.194 56.400 -0.015 0.000 0.867 45 E CB -0.254 29.435 29.700 -0.017 0.000 0.888 45 E HN 0.341 8.454 8.360 -0.021 0.234 0.510 46 A N -2.304 120.507 122.820 -0.015 0.000 1.909 46 A HA 0.048 4.360 4.320 -0.013 0.000 0.210 46 A C -0.034 177.544 177.584 -0.010 0.000 1.273 46 A CA 1.101 53.130 52.037 -0.014 0.000 0.654 46 A CB 1.549 20.539 19.000 -0.017 0.000 0.945 46 A HN -0.118 7.794 8.150 -0.016 0.228 0.471 47 D N -7.375 113.020 120.400 -0.009 0.000 4.057 47 D HA -0.079 4.557 4.640 -0.006 0.000 0.373 47 D C -0.670 175.627 176.300 -0.005 0.000 0.400 47 D CA 0.447 54.443 54.000 -0.006 0.000 0.785 47 D CB 1.212 42.009 40.800 -0.005 0.000 1.546 47 D HN -0.218 8.146 8.370 -0.010 0.000 0.160 48 V N 1.373 121.284 119.914 -0.006 0.000 2.902 48 V HA -0.352 3.767 4.120 -0.000 0.000 0.297 48 V C -0.613 175.479 176.094 -0.003 0.000 1.230 48 V CA 1.449 63.747 62.300 -0.004 0.000 1.344 48 V CB 0.256 32.075 31.823 -0.006 0.000 0.889 48 V HN -0.349 7.837 8.190 -0.008 0.000 0.515 49 N N 3.688 122.387 118.700 -0.001 0.000 2.518 49 N HA -0.126 4.613 4.740 -0.002 0.000 0.266 49 N C 1.225 176.733 175.510 -0.002 0.000 1.196 49 N CA -0.147 52.902 53.050 -0.001 0.000 0.947 49 N CB 1.326 39.813 38.487 0.001 0.000 1.098 49 N HN 0.047 8.428 8.380 0.001 0.000 0.450 50 I N 5.476 126.044 120.570 -0.003 0.000 2.248 50 I HA -0.437 3.730 4.170 -0.006 0.000 0.248 50 I C 0.829 176.944 176.117 -0.003 0.000 1.107 50 I CA 2.718 64.016 61.300 -0.004 0.000 1.373 50 I CB 0.153 38.150 38.000 -0.004 0.000 1.055 50 I HN 0.495 8.704 8.210 -0.003 0.000 0.418 51 K N -2.534 117.865 120.400 -0.002 0.000 2.152 51 K HA -0.259 4.060 4.320 -0.001 0.000 0.206 51 K C 1.660 178.260 176.600 -0.000 0.000 1.048 51 K CA 2.900 59.187 56.287 -0.001 0.000 0.933 51 K CB -0.949 31.552 32.500 0.000 0.000 0.721 51 K HN 0.281 8.527 8.250 -0.001 0.003 0.447 52 L N -2.173 119.050 121.223 0.000 0.000 2.049 52 L HA -0.233 4.292 4.340 0.002 -0.184 0.203 52 L C 2.326 179.195 176.870 -0.001 0.000 1.074 52 L CA 2.507 57.347 54.840 0.001 0.000 0.749 52 L CB 0.089 42.150 42.059 0.003 0.000 0.907 52 L HN -0.210 7.867 8.230 -0.000 0.152 0.439 53 V N 0.235 120.147 119.914 -0.004 0.000 2.660 53 V HA -0.509 3.606 4.120 -0.009 0.000 0.257 53 V C 1.854 177.944 176.094 -0.007 0.000 1.088 53 V CA 4.422 66.717 62.300 -0.008 0.000 1.106 53 V CB -0.982 30.835 31.823 -0.011 0.000 0.686 53 V HN 0.397 8.585 8.190 -0.004 0.000 0.481 54 K N -1.872 118.525 120.400 -0.004 0.000 2.305 54 K HA -0.170 4.147 4.320 -0.005 0.000 0.199 54 K C 1.725 178.324 176.600 -0.002 0.000 1.047 54 K CA 2.605 58.889 56.287 -0.004 0.000 0.976 54 K CB -0.136 32.362 32.500 -0.003 0.000 0.765 54 K HN 0.133 8.152 8.250 -0.004 0.228 0.474 55 Q N -1.021 118.778 119.800 -0.001 0.000 2.384 55 Q HA -0.049 4.627 4.340 0.001 -0.336 0.207 55 Q C 1.558 177.559 176.000 0.001 0.000 0.904 55 Q CA 2.037 57.841 55.803 0.001 0.000 0.933 55 Q CB 0.580 29.320 28.738 0.002 0.000 1.077 55 Q HN 0.211 8.285 8.270 -0.001 0.196 0.522 56 L N 1.895 123.118 121.223 -0.001 0.000 2.049 56 L HA -0.096 4.246 4.340 0.002 0.000 0.203 56 L C 0.965 177.834 176.870 -0.002 0.000 1.074 56 L CA 3.139 57.978 54.840 -0.001 0.000 0.749 56 L CB 0.135 42.190 42.059 -0.005 0.000 0.907 56 L HN 0.090 8.157 8.230 -0.003 0.162 0.439 57 R N -1.853 118.644 120.500 -0.005 0.000 2.112 57 R HA -0.555 3.780 4.340 -0.008 0.000 0.242 57 R C 1.708 178.008 176.300 -0.001 0.000 1.137 57 R CA 3.500 59.597 56.100 -0.005 0.000 0.944 57 R CB -1.138 29.158 30.300 -0.006 0.000 0.857 57 R HN -0.459 7.807 8.270 -0.007 0.000 0.435 58 E N -0.550 119.650 120.200 0.000 0.000 2.017 58 E HA -0.355 3.997 4.350 0.002 0.000 0.193 58 E C 2.259 178.862 176.600 0.005 0.000 0.997 58 E CA 2.685 59.087 56.400 0.002 0.000 0.804 58 E CB -1.026 28.675 29.700 0.002 0.000 0.757 58 E HN -0.299 8.061 8.360 -0.000 0.000 0.448 59 N N -0.275 118.428 118.700 0.005 0.000 2.258 59 N HA -0.305 4.440 4.740 0.008 0.000 0.187 59 N C 2.139 177.655 175.510 0.011 0.000 1.012 59 N CA 3.009 56.064 53.050 0.009 0.000 0.870 59 N CB -0.060 38.432 38.487 0.009 0.000 0.977 59 N HN -0.450 7.933 8.380 0.004 0.000 0.434 60 V N -0.101 119.819 119.914 0.009 0.000 2.283 60 V HA -0.265 3.866 4.120 0.018 0.000 0.239 60 V C 1.987 178.089 176.094 0.013 0.000 1.035 60 V CA 2.920 65.227 62.300 0.012 0.000 1.018 60 V CB -0.059 31.767 31.823 0.005 0.000 0.658 60 V HN 0.242 8.196 8.190 0.005 0.239 0.459 61 K N 0.434 120.839 120.400 0.008 0.000 2.127 61 K HA -0.357 3.968 4.320 0.010 0.000 0.208 61 K C 3.021 179.626 176.600 0.010 0.000 1.047 61 K CA 3.487 59.778 56.287 0.008 0.000 0.927 61 K CB -0.369 32.134 32.500 0.005 0.000 0.716 61 K HN 0.850 8.979 8.250 0.005 0.123 0.450 62 S N -1.491 114.214 115.700 0.009 0.000 2.428 62 S HA -0.117 4.358 4.470 0.008 0.000 0.230 62 S C 0.941 175.548 174.600 0.012 0.000 1.014 62 S CA 2.269 60.474 58.200 0.009 0.000 0.957 62 S CB -0.301 62.904 63.200 0.008 0.000 0.784 62 S HN 0.653 8.835 8.310 0.008 0.133 0.499 63 A N -0.759 122.070 122.820 0.015 0.000 2.119 63 A HA -0.147 4.183 4.320 0.017 0.000 0.217 63 A C 0.333 177.929 177.584 0.021 0.000 1.153 63 A CA 1.119 53.168 52.037 0.019 0.000 0.692 63 A CB 0.163 19.178 19.000 0.026 0.000 0.799 63 A HN 0.084 8.062 8.150 0.015 0.181 0.458 64 I N -3.947 116.634 120.570 0.019 0.000 4.771 64 I HA 0.105 4.288 4.170 0.021 0.000 0.197 64 I C -1.082 175.043 176.117 0.014 0.000 1.440 64 I CA -1.776 59.535 61.300 0.019 0.000 1.385 64 I CB 0.593 38.606 38.000 0.021 0.000 1.556 64 I HN -0.693 7.344 8.210 0.016 0.183 0.583 65 D N 0.690 121.098 120.400 0.013 0.000 2.686 65 D HA 0.129 4.775 4.640 0.009 0.000 0.229 65 D C -0.612 175.694 176.300 0.009 0.000 1.391 65 D CA 0.157 54.163 54.000 0.010 0.000 0.948 65 D CB -0.372 40.434 40.800 0.009 0.000 1.513 65 D HN -0.099 8.279 8.370 0.014 0.000 0.522 66 L N 2.377 123.605 121.223 0.008 0.000 2.416 66 L HA -0.074 4.271 4.340 0.008 0.000 0.216 66 L C 1.146 178.019 176.870 0.006 0.000 1.098 66 L CA 1.401 56.246 54.840 0.008 0.000 0.840 66 L CB 0.257 42.320 42.059 0.007 0.000 0.981 66 L HN 0.186 8.421 8.230 0.008 0.000 0.462 67 E N -4.287 115.917 120.200 0.005 0.000 2.209 67 E HA -0.255 4.098 4.350 0.004 0.000 0.196 67 E C 0.330 176.933 176.600 0.004 0.000 0.993 67 E CA 1.533 57.936 56.400 0.004 0.000 0.819 67 E CB 0.221 29.923 29.700 0.004 0.000 0.745 67 E HN -0.043 8.296 8.360 0.006 0.024 0.477 68 E N -1.981 118.222 120.200 0.005 0.000 2.565 68 E HA 0.156 4.508 4.350 0.004 0.000 0.343 68 E C -2.019 174.584 176.600 0.005 0.000 0.968 68 E CA 0.078 56.481 56.400 0.005 0.000 0.773 68 E CB 1.810 31.512 29.700 0.004 0.000 1.513 68 E HN -0.351 8.229 8.360 0.006 -0.217 0.384 69 M N 1.002 120.605 119.600 0.006 0.000 2.134 69 M HA 0.384 4.868 4.480 0.006 0.000 0.249 69 M C -0.390 175.914 176.300 0.006 0.000 0.955 69 M CA -0.852 54.452 55.300 0.007 0.000 1.037 69 M CB 0.570 33.175 32.600 0.008 0.000 2.110 69 M HN 0.072 8.365 8.290 0.006 0.000 0.449 70 A N 4.306 127.130 122.820 0.006 0.000 2.106 70 A HA -0.151 4.171 4.320 0.005 0.000 0.207 70 A C 0.343 177.930 177.584 0.006 0.000 1.226 70 A CA 1.697 53.737 52.037 0.005 0.000 0.783 70 A CB -0.022 18.981 19.000 0.004 0.000 0.826 70 A HN 0.363 8.516 8.150 0.005 0.000 0.507 71 S N -2.528 113.176 115.700 0.006 0.000 2.608 71 S HA 0.058 4.533 4.470 0.008 0.000 0.285 71 S C -1.359 173.245 174.600 0.008 0.000 1.108 71 S CA 0.335 58.539 58.200 0.007 0.000 0.858 71 S CB 1.407 64.611 63.200 0.007 0.000 1.077 71 S HN -0.297 8.016 8.310 0.006 0.000 0.450 72 G N 1.292 110.097 108.800 0.009 0.000 2.318 72 G HA2 0.018 3.983 3.960 0.008 0.000 0.306 72 G HA3 0.018 3.983 3.960 0.009 0.000 0.306 72 G C -0.566 174.342 174.900 0.012 0.000 1.696 72 G CA 0.307 45.413 45.100 0.009 0.000 0.905 72 G HN -0.150 8.147 8.290 0.010 0.000 0.700 73 L N 0.974 122.204 121.223 0.012 0.000 2.270 73 L HA -0.467 3.883 4.340 0.017 0.000 0.217 73 L C 1.074 177.956 176.870 0.020 0.000 1.107 73 L CA 3.019 57.868 54.840 0.016 0.000 0.772 73 L CB 0.182 42.250 42.059 0.014 0.000 0.902 73 L HN 0.293 8.529 8.230 0.010 0.000 0.439 74 N N -1.486 117.224 118.700 0.016 0.000 2.069 74 N HA -0.346 4.405 4.740 0.019 0.000 0.191 74 N C 1.792 177.317 175.510 0.025 0.000 1.031 74 N CA 3.166 56.226 53.050 0.018 0.000 0.852 74 N CB -0.455 38.038 38.487 0.010 0.000 1.018 74 N HN 0.096 8.446 8.380 0.013 0.037 0.423 75 K N -0.096 120.317 120.400 0.022 0.000 2.052 75 K HA -0.477 3.858 4.320 0.025 0.000 0.215 75 K C 2.632 179.253 176.600 0.035 0.000 1.053 75 K CA 3.799 60.101 56.287 0.025 0.000 0.934 75 K CB -0.268 32.243 32.500 0.020 0.000 0.717 75 K HN 0.016 8.188 8.250 0.018 0.089 0.450 76 R N -3.690 116.830 120.500 0.034 0.000 2.152 76 R HA -0.284 4.080 4.340 0.041 0.000 0.232 76 R C 2.179 178.514 176.300 0.059 0.000 1.117 76 R CA 3.131 59.256 56.100 0.042 0.000 0.981 76 R CB -0.332 29.989 30.300 0.035 0.000 0.870 76 R HN -0.189 8.097 8.270 0.028 0.000 0.451 77 K N 1.212 121.646 120.400 0.057 0.000 1.991 77 K HA -0.164 4.210 4.320 0.090 0.000 0.208 77 K C 1.986 178.649 176.600 0.106 0.000 1.038 77 K CA 2.996 59.329 56.287 0.078 0.000 0.943 77 K CB -0.060 32.473 32.500 0.054 0.000 0.736 77 K HN -0.073 8.036 8.250 0.044 0.168 0.440 78 M N -2.510 117.133 119.600 0.072 0.000 2.337 78 M HA -0.307 4.220 4.480 0.077 0.000 0.261 78 M C 2.426 178.785 176.300 0.100 0.000 1.067 78 M CA 3.499 58.843 55.300 0.074 0.000 1.074 78 M CB -0.308 32.314 32.600 0.037 0.000 1.395 78 M HN 0.484 8.691 8.290 0.048 0.112 0.431 79 I N 0.582 121.204 120.570 0.088 0.000 2.296 79 I HA -0.504 3.710 4.170 0.072 0.000 0.242 79 I C 1.577 177.761 176.117 0.111 0.000 1.087 79 I CA 3.907 65.255 61.300 0.081 0.000 1.393 79 I CB -0.258 37.774 38.000 0.054 0.000 1.093 79 I HN 0.130 8.256 8.210 0.075 0.130 0.421 80 Q N -1.035 118.840 119.800 0.126 0.000 2.181 80 Q HA -0.438 3.989 4.340 0.145 0.000 0.205 80 Q C 2.490 178.633 176.000 0.239 0.000 0.980 80 Q CA 3.777 59.679 55.803 0.166 0.000 0.862 80 Q CB -0.026 28.797 28.738 0.141 0.000 0.905 80 Q HN -0.103 8.056 8.270 0.110 0.177 0.429 81 H N -0.660 118.492 119.070 0.137 0.000 2.399 81 H HA -0.130 4.536 4.556 0.183 0.000 0.300 81 H C 1.290 176.699 175.328 0.135 0.000 1.048 81 H CA 2.513 58.640 56.048 0.133 0.000 1.370 81 H CB 0.739 30.534 29.762 0.055 0.000 1.428 81 H HN 0.303 8.725 8.280 0.264 0.016 0.534 82 A N 0.201 123.160 122.820 0.232 0.000 1.881 82 A HA -0.462 3.945 4.320 0.144 0.000 0.219 82 A C 1.573 179.230 177.584 0.122 0.000 1.215 82 A CA 3.435 55.559 52.037 0.146 0.000 0.648 82 A CB -0.816 18.240 19.000 0.093 0.000 0.832 82 A HN 0.194 8.269 8.150 0.208 0.199 0.455 83 V N -1.228 118.742 119.914 0.093 0.000 2.214 83 V HA -0.452 3.676 4.120 0.014 0.000 0.245 83 V C 1.868 177.983 176.094 0.036 0.000 1.047 83 V CA 3.340 65.655 62.300 0.025 0.000 0.998 83 V CB -0.866 30.934 31.823 -0.038 0.000 0.633 83 V HN -0.279 7.968 8.190 0.096 0.000 0.446 84 F N -1.743 118.190 119.950 -0.027 0.000 2.271 84 F HA -0.420 4.077 4.527 -0.050 0.000 0.302 84 F C 1.767 177.552 175.800 -0.025 0.000 1.063 84 F CA 3.382 61.344 58.000 -0.063 0.000 1.362 84 F CB -0.272 38.623 39.000 -0.176 0.000 1.060 84 F HN -0.791 7.621 8.300 0.187 0.000 0.521 85 K N -1.114 119.416 120.400 0.216 0.000 2.044 85 K HA -0.271 4.164 4.320 0.190 0.000 0.204 85 K C 2.294 178.962 176.600 0.114 0.000 1.045 85 K CA 2.464 58.860 56.287 0.183 0.000 0.951 85 K CB 0.111 32.739 32.500 0.214 0.000 0.738 85 K HN 0.247 8.369 8.250 0.212 0.256 0.443 86 E N 1.029 121.280 120.200 0.084 0.000 2.130 86 E HA -0.348 4.034 4.350 0.053 0.000 0.196 86 E C 2.376 179.000 176.600 0.040 0.000 0.998 86 E CA 2.805 59.235 56.400 0.051 0.000 0.806 86 E CB -0.544 29.174 29.700 0.031 0.000 0.738 86 E HN 0.149 8.392 8.360 0.089 0.170 0.459 87 L N -1.970 119.272 121.223 0.031 0.000 2.189 87 L HA -0.309 4.030 4.340 -0.001 0.000 0.214 87 L C 2.029 178.925 176.870 0.043 0.000 1.097 87 L CA 3.012 57.861 54.840 0.016 0.000 0.764 87 L CB 0.015 42.063 42.059 -0.017 0.000 0.900 87 L HN -0.093 8.151 8.230 0.031 0.005 0.436 88 V N -3.381 116.574 119.914 0.068 0.000 2.548 88 V HA -0.374 3.785 4.120 0.066 0.000 0.249 88 V C 0.649 176.783 176.094 0.068 0.000 1.055 88 V CA 3.318 65.661 62.300 0.072 0.000 1.065 88 V CB -0.063 31.812 31.823 0.087 0.000 0.681 88 V HN 0.153 8.227 8.190 0.082 0.165 0.462 89 K N -1.986 118.450 120.400 0.061 0.000 2.005 89 K HA -0.031 4.328 4.320 0.065 0.000 0.214 89 K C 0.636 177.267 176.600 0.051 0.000 1.030 89 K CA 1.168 57.489 56.287 0.056 0.000 0.955 89 K CB 0.420 32.947 32.500 0.046 0.000 0.767 89 K HN -0.386 7.769 8.250 0.059 0.130 0.446 90 V N -4.726 115.210 119.914 0.037 0.000 5.359 90 V HA -0.356 3.777 4.120 0.021 0.000 0.278 90 V C -1.321 174.795 176.094 0.037 0.000 0.622 90 V CA 0.914 63.231 62.300 0.029 0.000 0.649 90 V CB -2.170 29.667 31.823 0.023 0.000 0.408 90 V HN -0.193 8.016 8.190 0.032 0.000 0.918 91 K N -4.697 115.724 120.400 0.035 0.000 6.281 91 K HA -0.362 3.974 4.320 0.027 0.000 0.629 91 K C -0.583 176.052 176.600 0.058 0.000 1.517 91 K CA 0.312 56.620 56.287 0.036 0.000 1.607 91 K CB -0.050 32.468 32.500 0.029 0.000 1.837 91 K HN 0.012 8.289 8.250 0.031 -0.009 0.354 92 V N -0.144 119.803 119.914 0.054 0.000 3.230 92 V HA -0.289 3.917 4.120 0.143 0.000 0.302 92 V C 1.358 177.507 176.094 0.091 0.000 1.158 92 V CA 1.060 63.409 62.300 0.081 0.000 1.279 92 V CB 0.532 32.365 31.823 0.016 0.000 0.983 92 V HN 0.034 8.245 8.190 0.035 0.000 0.506 93 Y N 1.591 121.895 120.300 0.008 0.000 2.343 93 Y HA -0.038 4.516 4.550 0.005 0.000 0.294 93 Y C 0.072 175.976 175.900 0.006 0.000 1.122 93 Y CA 0.519 58.623 58.100 0.006 0.000 1.173 93 Y CB 0.593 39.057 38.460 0.007 0.000 1.077 93 Y HN 0.052 8.612 8.280 0.466 0.000 0.542 94 S N -0.662 114.204 115.700 -1.390 0.000 4.266 94 S HA -0.039 4.117 4.470 -0.524 0.000 0.071 94 S C -1.302 172.631 174.600 -1.112 0.000 0.860 94 S CA 0.002 57.582 58.200 -1.032 0.000 0.847 94 S CB -0.196 62.625 63.200 -0.631 0.000 0.824 94 S HN -0.548 6.649 8.310 -1.855 0.000 0.757 95 G N 2.550 110.869 108.800 -0.800 0.000 2.849 95 G HA2 0.392 4.233 3.960 -0.198 0.000 0.174 95 G HA3 0.392 4.332 3.960 -0.033 0.000 0.174 95 G C -2.411 172.413 174.900 -0.127 0.000 1.370 95 G CA -1.047 43.893 45.100 -0.267 0.000 1.040 95 G HN -0.059 7.857 8.290 -0.624 0.000 0.582 96 P HA 0.080 4.482 4.420 -0.031 0.000 0.237 96 P C -1.584 175.702 177.300 -0.024 0.000 1.788 96 P CA -0.313 62.775 63.100 -0.020 0.000 1.061 96 P CB -2.087 29.618 31.700 0.007 0.000 1.967 97 S N 2.139 117.810 115.700 -0.048 0.000 2.568 97 S HA 0.198 4.656 4.470 -0.020 0.000 0.302 97 S C -0.215 174.364 174.600 -0.034 0.000 1.082 97 S CA -0.896 57.281 58.200 -0.038 0.000 1.009 97 S CB 1.665 64.833 63.200 -0.053 0.000 1.069 97 S HN -0.401 7.826 8.310 -0.074 0.039 0.500 98 S N 1.789 117.475 115.700 -0.022 0.000 2.664 98 S HA 0.254 4.710 4.470 -0.024 0.000 0.262 98 S C 0.366 174.957 174.600 -0.016 0.000 1.229 98 S CA -0.203 57.985 58.200 -0.019 0.000 1.151 98 S CB -0.050 63.142 63.200 -0.013 0.000 1.054 98 S HN 0.370 8.671 8.310 -0.016 0.000 0.483 99 G N 0.000 108.789 108.800 -0.019 0.000 5.446 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 99 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 99 G HN 0.000 8.276 8.290 -0.024 0.000 0.925