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 1jhg_1_A DATA FIRST_RESID 8 DATA SEQUENCE SAAMAEQRHQ EWLRFVDLLK NAYQNDLHLP LLNLMLTPDE REALGTRVRI DATA SEQUENCE IEELLRGEMS QRELKNELGA GIATITRGSN SLKAAPVELR QWLEEVLLKS DATA SEQUENCE D 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 8 S HA 0.000 4.473 4.470 0.004 0.000 0.327 8 S C 0.000 174.605 174.600 0.008 0.000 1.055 8 S CA 0.000 58.203 58.200 0.006 0.000 1.107 8 S CB 0.000 63.205 63.200 0.008 0.000 0.593 9 A N 3.776 126.600 122.820 0.006 0.000 1.933 9 A HA -0.126 4.197 4.320 0.005 0.000 0.218 9 A C 1.654 179.247 177.584 0.014 0.000 1.175 9 A CA 2.598 54.639 52.037 0.007 0.000 0.628 9 A CB -0.062 18.940 19.000 0.002 0.000 0.814 9 A HN 0.551 8.704 8.150 0.004 0.000 0.444 10 A N -1.313 121.516 122.820 0.015 0.000 1.902 10 A HA -0.241 4.093 4.320 0.023 0.000 0.217 10 A C 2.491 180.092 177.584 0.028 0.000 1.181 10 A CA 2.676 54.726 52.037 0.021 0.000 0.623 10 A CB -0.664 18.346 19.000 0.017 0.000 0.818 10 A HN 0.242 8.400 8.150 0.012 0.000 0.443 11 M N -2.781 116.834 119.600 0.025 0.000 2.175 11 M HA -0.147 4.352 4.480 0.032 0.000 0.264 11 M C 1.998 178.323 176.300 0.040 0.000 1.063 11 M CA 2.520 57.837 55.300 0.030 0.000 1.119 11 M CB -1.169 31.443 32.600 0.021 0.000 1.377 11 M HN -0.035 8.267 8.290 0.020 0.000 0.415 12 A N -1.611 121.230 122.820 0.036 0.000 1.908 12 A HA -0.416 3.934 4.320 0.050 0.000 0.218 12 A C 2.032 179.664 177.584 0.081 0.000 1.181 12 A CA 3.268 55.333 52.037 0.047 0.000 0.627 12 A CB -1.163 17.851 19.000 0.024 0.000 0.818 12 A HN -0.079 8.087 8.150 0.027 0.000 0.445 13 E N -1.273 118.968 120.200 0.069 0.000 2.077 13 E HA -0.468 3.954 4.350 0.120 0.000 0.193 13 E C 2.470 179.143 176.600 0.121 0.000 0.989 13 E CA 3.070 59.528 56.400 0.096 0.000 0.800 13 E CB -0.096 29.640 29.700 0.061 0.000 0.746 13 E HN -0.275 8.107 8.360 0.049 0.007 0.452 14 Q N -1.394 118.458 119.800 0.087 0.000 2.050 14 Q HA -0.341 4.046 4.340 0.078 0.000 0.202 14 Q C 2.802 178.861 176.000 0.099 0.000 0.980 14 Q CA 3.182 59.033 55.803 0.080 0.000 0.840 14 Q CB 0.002 28.773 28.738 0.056 0.000 0.898 14 Q HN -0.538 7.774 8.270 0.070 0.000 0.424 15 R N -1.423 119.141 120.500 0.105 0.000 2.081 15 R HA -0.330 4.072 4.340 0.103 0.000 0.235 15 R C 2.288 178.698 176.300 0.183 0.000 1.131 15 R CA 3.594 59.765 56.100 0.118 0.000 0.960 15 R CB -0.077 30.275 30.300 0.086 0.000 0.856 15 R HN -0.268 8.057 8.270 0.093 0.000 0.436 16 H N 0.235 119.377 119.070 0.119 0.000 2.353 16 H HA -0.282 4.415 4.556 0.236 0.000 0.300 16 H C 1.868 177.304 175.328 0.180 0.000 1.090 16 H CA 3.871 60.023 56.048 0.173 0.000 1.327 16 H CB 0.565 30.399 29.762 0.120 0.000 1.383 16 H HN -0.277 8.162 8.280 0.265 0.000 0.508 17 Q N -0.577 119.282 119.800 0.097 0.000 2.084 17 Q HA -0.373 3.954 4.340 -0.021 0.000 0.202 17 Q C 2.360 178.366 176.000 0.009 0.000 0.978 17 Q CA 3.516 59.335 55.803 0.026 0.000 0.844 17 Q CB -0.041 28.735 28.738 0.064 0.000 0.898 17 Q HN -0.319 8.054 8.270 0.172 0.000 0.426 18 E N -0.598 119.642 120.200 0.068 0.000 2.106 18 E HA -0.330 4.057 4.350 0.061 0.000 0.192 18 E C 1.971 178.652 176.600 0.135 0.000 0.984 18 E CA 2.579 59.031 56.400 0.088 0.000 0.806 18 E CB -0.308 29.453 29.700 0.102 0.000 0.750 18 E HN -0.469 7.944 8.360 0.088 0.000 0.458 19 W N 0.370 121.649 121.300 -0.035 0.000 2.379 19 W HA -0.330 4.355 4.660 0.041 0.000 0.307 19 W C 1.457 177.973 176.519 -0.004 0.000 1.200 19 W CA 2.635 59.972 57.345 -0.013 0.000 1.297 19 W CB 0.523 29.951 29.460 -0.054 0.000 1.140 19 W HN -0.304 8.030 8.180 0.257 0.000 0.507 20 L N -1.674 119.335 121.223 -0.356 0.000 2.131 20 L HA -0.455 3.507 4.340 -0.630 0.000 0.210 20 L C 2.213 178.903 176.870 -0.299 0.000 1.092 20 L CA 3.163 57.741 54.840 -0.437 0.000 0.759 20 L CB -0.826 41.048 42.059 -0.309 0.000 0.903 20 L HN -0.203 7.891 8.230 -0.228 0.000 0.435 21 R N -0.801 119.602 120.500 -0.161 0.000 2.081 21 R HA -0.416 3.855 4.340 -0.115 0.000 0.235 21 R C 1.986 178.213 176.300 -0.121 0.000 1.131 21 R CA 3.587 59.626 56.100 -0.102 0.000 0.960 21 R CB -0.290 29.993 30.300 -0.028 0.000 0.856 21 R HN -0.406 7.778 8.270 -0.119 0.016 0.436 22 F N 0.485 120.295 119.950 -0.234 0.000 2.102 22 F HA -0.314 4.123 4.527 -0.149 0.000 0.298 22 F C 1.464 177.059 175.800 -0.342 0.000 1.105 22 F CA 3.414 61.269 58.000 -0.242 0.000 1.239 22 F CB 0.093 38.977 39.000 -0.193 0.000 0.991 22 F HN -0.625 7.691 8.300 0.028 0.000 0.474 23 V N -0.868 118.671 119.914 -0.625 0.000 2.332 23 V HA -0.575 3.153 4.120 -0.653 0.000 0.248 23 V C 2.292 178.127 176.094 -0.432 0.000 1.055 23 V CA 4.336 66.266 62.300 -0.618 0.000 1.038 23 V CB -1.057 30.385 31.823 -0.634 0.000 0.651 23 V HN -0.334 7.478 8.190 -0.631 0.000 0.450 24 D N -1.257 118.941 120.400 -0.337 0.000 2.149 24 D HA -0.183 4.337 4.640 -0.200 0.000 0.201 24 D C 2.407 178.578 176.300 -0.215 0.000 0.972 24 D CA 2.927 56.791 54.000 -0.226 0.000 0.835 24 D CB -0.312 40.389 40.800 -0.166 0.000 0.966 24 D HN -0.290 7.875 8.370 -0.341 0.000 0.476 25 L N 0.628 121.692 121.223 -0.263 0.000 2.017 25 L HA -0.245 3.997 4.340 -0.163 0.000 0.208 25 L C 1.582 178.289 176.870 -0.271 0.000 1.073 25 L CA 3.164 57.864 54.840 -0.235 0.000 0.745 25 L CB -0.026 41.900 42.059 -0.222 0.000 0.894 25 L HN -0.329 7.727 8.230 -0.290 0.000 0.432 26 L N -1.971 118.986 121.223 -0.444 0.000 2.083 26 L HA -0.385 3.767 4.340 -0.313 0.000 0.209 26 L C 1.457 178.269 176.870 -0.096 0.000 1.083 26 L CA 3.062 57.692 54.840 -0.350 0.000 0.752 26 L CB -0.689 41.034 42.059 -0.559 0.000 0.899 26 L HN -0.143 7.716 8.230 -0.619 0.000 0.433 27 K N -0.747 119.594 120.400 -0.098 0.000 2.020 27 K HA -0.522 3.832 4.320 0.057 0.000 0.212 27 K C 2.254 178.861 176.600 0.011 0.000 1.050 27 K CA 3.849 60.128 56.287 -0.014 0.000 0.929 27 K CB -0.452 31.996 32.500 -0.086 0.000 0.714 27 K HN -0.402 7.734 8.250 -0.190 0.000 0.443 28 N N -1.489 117.184 118.700 -0.046 0.000 2.188 28 N HA -0.252 4.478 4.740 -0.016 0.000 0.184 28 N C 1.711 177.214 175.510 -0.011 0.000 1.018 28 N CA 2.478 55.510 53.050 -0.031 0.000 0.858 28 N CB -0.160 38.293 38.487 -0.055 0.000 0.989 28 N HN -0.614 7.716 8.380 -0.084 0.000 0.426 29 A N -0.091 122.704 122.820 -0.041 0.000 1.877 29 A HA -0.283 4.018 4.320 -0.031 0.000 0.216 29 A C 2.267 179.868 177.584 0.029 0.000 1.186 29 A CA 3.033 55.042 52.037 -0.045 0.000 0.620 29 A CB -0.831 18.096 19.000 -0.121 0.000 0.822 29 A HN -0.274 7.752 8.150 -0.073 0.080 0.443 30 Y N -1.362 118.934 120.300 -0.005 0.000 2.165 30 Y HA -0.275 4.233 4.550 -0.070 0.000 0.286 30 Y C 3.255 179.136 175.900 -0.032 0.000 1.155 30 Y CA 3.412 61.462 58.100 -0.083 0.000 1.164 30 Y CB -0.224 38.105 38.460 -0.218 0.000 0.978 30 Y HN -0.236 8.090 8.280 0.076 0.000 0.513 31 Q N -0.841 119.033 119.800 0.123 0.000 2.291 31 Q HA -0.227 4.147 4.340 0.058 0.000 0.205 31 Q C 0.633 176.670 176.000 0.062 0.000 0.970 31 Q CA 2.666 58.508 55.803 0.064 0.000 0.876 31 Q CB -0.176 28.578 28.738 0.026 0.000 0.935 31 Q HN -0.283 8.043 8.270 0.115 0.013 0.455 32 N N -1.925 116.815 118.700 0.066 0.000 2.203 32 N HA 0.073 4.836 4.740 0.039 0.000 0.207 32 N C -1.590 173.961 175.510 0.067 0.000 1.130 32 N CA -0.191 52.888 53.050 0.048 0.000 0.861 32 N CB 0.803 39.301 38.487 0.018 0.000 1.005 32 N HN -0.710 7.561 8.380 0.072 0.152 0.507 33 D N -3.095 117.395 120.400 0.149 0.000 2.772 33 D HA -0.347 4.517 4.640 0.372 0.000 0.233 33 D C -0.655 175.642 176.300 -0.004 0.000 1.143 33 D CA 1.843 55.944 54.000 0.169 0.000 0.700 33 D CB -1.973 38.886 40.800 0.098 0.000 1.076 33 D HN -0.380 7.930 8.370 0.184 0.169 0.430 34 L N -3.958 117.265 121.223 0.001 0.000 2.808 34 L HA 0.271 4.528 4.340 -0.140 0.000 0.246 34 L C 0.992 177.758 176.870 -0.174 0.000 1.153 34 L CA -0.184 54.595 54.840 -0.102 0.000 0.956 34 L CB 0.123 42.148 42.059 -0.057 0.000 1.270 34 L HN -0.216 8.035 8.230 0.088 0.032 0.528 35 H N 0.097 119.013 119.070 -0.257 0.000 2.352 35 H HA -0.298 3.996 4.556 -0.437 0.000 0.299 35 H C 1.499 176.670 175.328 -0.261 0.000 1.097 35 H CA 3.468 59.256 56.048 -0.435 0.000 1.311 35 H CB -1.197 27.970 29.762 -0.991 0.000 1.377 35 H HN -0.385 7.812 8.280 -0.037 0.062 0.504 36 L N 0.463 121.385 121.223 -0.502 0.000 1.994 36 L HA -0.019 4.232 4.340 -0.148 0.000 0.208 36 L C -0.692 176.092 176.870 -0.143 0.000 1.071 36 L CA 2.765 57.455 54.840 -0.250 0.000 0.745 36 L CB -2.384 39.521 42.059 -0.257 0.000 0.892 36 L HN 0.038 7.720 8.230 -0.914 0.000 0.431 37 P HA -0.224 4.157 4.420 -0.065 0.000 0.217 37 P C 1.742 179.009 177.300 -0.055 0.000 1.150 37 P CA 2.544 65.594 63.100 -0.083 0.000 0.832 37 P CB -0.470 31.181 31.700 -0.081 0.000 0.787 38 L N -1.623 119.559 121.223 -0.069 0.000 2.046 38 L HA -0.275 4.055 4.340 -0.016 0.000 0.208 38 L C 1.693 178.573 176.870 0.016 0.000 1.077 38 L CA 3.290 58.111 54.840 -0.031 0.000 0.747 38 L CB -0.233 41.789 42.059 -0.062 0.000 0.896 38 L HN -0.500 7.668 8.230 -0.103 0.000 0.432 39 L N -2.621 118.605 121.223 0.005 0.000 2.201 39 L HA -0.492 3.915 4.340 0.112 0.000 0.212 39 L C 2.195 179.092 176.870 0.046 0.000 1.105 39 L CA 3.211 58.087 54.840 0.059 0.000 0.775 39 L CB -0.763 41.331 42.059 0.060 0.000 0.913 39 L HN -0.120 8.088 8.230 -0.036 0.000 0.440 40 N N -0.812 117.896 118.700 0.013 0.000 2.270 40 N HA -0.288 4.462 4.740 0.017 0.000 0.181 40 N C 2.313 177.833 175.510 0.017 0.000 1.016 40 N CA 2.933 55.990 53.050 0.011 0.000 0.870 40 N CB 0.236 38.719 38.487 -0.006 0.000 0.979 40 N HN -0.399 7.978 8.380 -0.005 0.000 0.431 41 L N 0.208 121.442 121.223 0.019 0.000 2.044 41 L HA -0.285 4.065 4.340 0.016 0.000 0.205 41 L C 1.279 178.172 176.870 0.040 0.000 1.075 41 L CA 3.107 57.961 54.840 0.024 0.000 0.747 41 L CB 0.314 42.386 42.059 0.021 0.000 0.903 41 L HN -0.243 7.909 8.230 0.014 0.086 0.435 42 M N -5.202 114.438 119.600 0.067 0.000 2.447 42 M HA -0.112 4.408 4.480 0.065 0.000 0.264 42 M C 0.446 176.772 176.300 0.043 0.000 1.095 42 M CA 0.773 56.122 55.300 0.081 0.000 1.125 42 M CB 0.459 33.170 32.600 0.185 0.000 1.389 42 M HN -0.519 7.817 8.290 0.076 0.000 0.459 43 L N -2.230 119.020 121.223 0.044 0.000 2.322 43 L HA 0.483 5.090 4.340 0.013 -0.260 0.269 43 L C -0.039 176.843 176.870 0.020 0.000 1.012 43 L CA -1.659 53.198 54.840 0.028 0.000 0.815 43 L CB 2.699 44.786 42.059 0.045 0.000 1.295 43 L HN -0.734 7.528 8.230 0.053 0.000 0.438 44 T N -2.180 112.382 114.554 0.012 0.000 2.874 44 T HA 0.418 4.774 4.350 0.010 0.000 0.281 44 T C -0.489 174.219 174.700 0.014 0.000 0.994 44 T CA -2.396 59.710 62.100 0.010 0.000 1.015 44 T CB -0.158 68.713 68.868 0.005 0.000 1.028 44 T HN 0.338 9.152 8.240 0.009 -0.569 0.523 45 P HA -0.232 4.197 4.420 0.015 0.000 0.215 45 P C 1.492 178.800 177.300 0.013 0.000 1.153 45 P CA 3.134 66.242 63.100 0.013 0.000 0.853 45 P CB -0.089 31.617 31.700 0.010 0.000 0.788 46 D N -4.155 116.251 120.400 0.010 0.000 2.178 46 D HA -0.221 4.425 4.640 0.010 0.000 0.202 46 D C 2.474 178.781 176.300 0.011 0.000 0.974 46 D CA 3.190 57.195 54.000 0.009 0.000 0.841 46 D CB -0.692 40.111 40.800 0.005 0.000 0.953 46 D HN 0.371 8.746 8.370 0.008 0.000 0.478 47 E N 0.034 120.241 120.200 0.012 0.000 2.107 47 E HA -0.268 4.089 4.350 0.012 0.000 0.191 47 E C 2.495 179.112 176.600 0.028 0.000 0.982 47 E CA 2.848 59.257 56.400 0.016 0.000 0.809 47 E CB -0.138 29.569 29.700 0.011 0.000 0.756 47 E HN -0.605 7.743 8.360 0.011 0.019 0.459 48 R N -0.975 119.543 120.500 0.031 0.000 2.081 48 R HA -0.362 4.008 4.340 0.050 0.000 0.235 48 R C 2.201 178.522 176.300 0.035 0.000 1.131 48 R CA 3.674 59.798 56.100 0.040 0.000 0.960 48 R CB -0.178 30.144 30.300 0.037 0.000 0.856 48 R HN -0.304 7.982 8.270 0.027 0.000 0.436 49 E N -0.532 119.684 120.200 0.026 0.000 2.051 49 E HA -0.352 4.012 4.350 0.024 0.000 0.192 49 E C 1.904 178.517 176.600 0.023 0.000 0.991 49 E CA 2.967 59.380 56.400 0.022 0.000 0.799 49 E CB -0.078 29.631 29.700 0.016 0.000 0.748 49 E HN -0.459 7.915 8.360 0.023 0.000 0.449 50 A N -0.540 122.293 122.820 0.021 0.000 1.902 50 A HA -0.238 4.093 4.320 0.017 0.000 0.217 50 A C 2.263 179.864 177.584 0.028 0.000 1.181 50 A CA 3.078 55.127 52.037 0.020 0.000 0.623 50 A CB -0.697 18.312 19.000 0.015 0.000 0.818 50 A HN -0.361 7.801 8.150 0.020 0.000 0.443 51 L N -2.882 118.364 121.223 0.038 0.000 2.093 51 L HA -0.380 3.990 4.340 0.050 0.000 0.208 51 L C 2.413 179.313 176.870 0.050 0.000 1.085 51 L CA 2.558 57.429 54.840 0.051 0.000 0.755 51 L CB -0.342 41.760 42.059 0.070 0.000 0.904 51 L HN -0.233 8.020 8.230 0.038 0.000 0.435 52 G N -1.984 106.842 108.800 0.044 0.000 2.418 52 G HA2 -0.358 3.628 3.960 0.044 0.000 0.217 52 G HA3 -0.358 3.623 3.960 0.036 0.000 0.217 52 G C 0.962 175.881 174.900 0.030 0.000 1.158 52 G CA 2.342 47.465 45.100 0.039 0.000 0.771 52 G HN -0.249 8.067 8.290 0.043 0.000 0.545 53 T N 4.197 118.767 114.554 0.026 0.000 2.746 53 T HA -0.364 3.996 4.350 0.018 0.000 0.267 53 T C 2.071 176.784 174.700 0.021 0.000 1.039 53 T CA 5.230 67.342 62.100 0.020 0.000 1.142 53 T CB -0.280 68.598 68.868 0.016 0.000 0.866 53 T HN -0.473 7.783 8.240 0.026 0.000 0.444 54 R N 1.108 121.624 120.500 0.026 0.000 2.096 54 R HA -0.290 4.064 4.340 0.022 0.000 0.235 54 R C 2.267 178.586 176.300 0.031 0.000 1.127 54 R CA 3.538 59.654 56.100 0.028 0.000 0.968 54 R CB -0.316 30.003 30.300 0.033 0.000 0.861 54 R HN -0.150 8.137 8.270 0.028 0.000 0.440 55 V N 0.101 120.036 119.914 0.035 0.000 2.343 55 V HA -0.435 3.707 4.120 0.036 0.000 0.247 55 V C 1.969 178.074 176.094 0.018 0.000 1.051 55 V CA 3.851 66.170 62.300 0.032 0.000 1.036 55 V CB -0.877 30.968 31.823 0.037 0.000 0.654 55 V HN -0.332 7.881 8.190 0.038 0.000 0.451 56 R N -1.205 119.305 120.500 0.016 0.000 2.081 56 R HA -0.224 4.119 4.340 0.005 0.000 0.235 56 R C 2.997 179.302 176.300 0.008 0.000 1.131 56 R CA 2.841 58.946 56.100 0.009 0.000 0.960 56 R CB -0.386 29.919 30.300 0.009 0.000 0.856 56 R HN -0.876 7.405 8.270 0.019 0.000 0.436 57 I N 0.439 121.015 120.570 0.011 0.000 2.163 57 I HA -0.558 3.616 4.170 0.007 0.000 0.243 57 I C 1.573 177.696 176.117 0.010 0.000 1.085 57 I CA 4.355 65.661 61.300 0.010 0.000 1.347 57 I CB -0.286 37.721 38.000 0.012 0.000 1.044 57 I HN -0.185 8.033 8.210 0.014 0.000 0.408 58 I N -1.234 119.345 120.570 0.014 0.000 2.163 58 I HA -0.561 3.618 4.170 0.015 0.000 0.243 58 I C 2.100 178.219 176.117 0.005 0.000 1.085 58 I CA 2.860 64.168 61.300 0.015 0.000 1.347 58 I CB -1.494 36.521 38.000 0.026 0.000 1.044 58 I HN -0.280 7.940 8.210 0.017 0.000 0.408 59 E N 0.837 121.036 120.200 -0.002 0.000 2.058 59 E HA -0.523 3.815 4.350 -0.021 0.000 0.194 59 E C 2.279 178.873 176.600 -0.010 0.000 0.997 59 E CA 3.613 60.005 56.400 -0.013 0.000 0.801 59 E CB -0.117 29.574 29.700 -0.016 0.000 0.746 59 E HN -0.167 8.194 8.360 0.001 0.000 0.450 60 E N -1.530 118.667 120.200 -0.004 0.000 2.152 60 E HA -0.212 4.135 4.350 -0.006 0.000 0.192 60 E C 2.825 179.424 176.600 -0.002 0.000 0.983 60 E CA 2.166 58.564 56.400 -0.004 0.000 0.818 60 E CB -0.315 29.385 29.700 -0.001 0.000 0.758 60 E HN -0.544 7.815 8.360 -0.002 0.000 0.467 61 L N -0.811 120.413 121.223 0.001 0.000 2.093 61 L HA -0.311 4.031 4.340 0.003 0.000 0.208 61 L C 2.185 179.056 176.870 0.002 0.000 1.085 61 L CA 2.794 57.635 54.840 0.003 0.000 0.755 61 L CB -0.155 41.908 42.059 0.007 0.000 0.904 61 L HN -0.211 8.020 8.230 0.002 0.000 0.435 62 L N -4.491 116.731 121.223 -0.001 0.000 2.156 62 L HA -0.324 4.017 4.340 0.001 0.000 0.208 62 L C 2.216 179.082 176.870 -0.007 0.000 1.095 62 L CA 1.843 56.681 54.840 -0.003 0.000 0.770 62 L CB -0.213 41.841 42.059 -0.009 0.000 0.914 62 L HN -0.371 7.859 8.230 -0.001 0.000 0.439 63 R N -1.585 118.909 120.500 -0.010 0.000 2.075 63 R HA -0.241 4.091 4.340 -0.013 0.000 0.232 63 R C 1.246 177.542 176.300 -0.007 0.000 1.126 63 R CA 1.857 57.951 56.100 -0.011 0.000 0.963 63 R CB 0.754 31.047 30.300 -0.012 0.000 0.858 63 R HN -0.361 7.903 8.270 -0.009 0.000 0.435 64 G N -2.824 105.974 108.800 -0.004 0.000 2.143 64 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.249 64 G HA3 -0.383 3.576 3.960 -0.002 0.000 0.249 64 G C -0.165 174.734 174.900 -0.003 0.000 0.981 64 G CA 0.218 45.316 45.100 -0.003 0.000 0.665 64 G HN -0.332 7.956 8.290 -0.004 0.000 0.528 65 E N -0.062 120.136 120.200 -0.003 0.000 2.102 65 E HA -0.104 4.245 4.350 -0.003 0.000 0.190 65 E C -0.026 176.573 176.600 -0.002 0.000 0.971 65 E CA 0.715 57.114 56.400 -0.003 0.000 0.821 65 E CB 0.476 30.174 29.700 -0.004 0.000 0.777 65 E HN 0.206 8.564 8.360 -0.004 0.000 0.460 66 M N -0.085 119.514 119.600 -0.002 0.000 2.233 66 M HA 0.117 4.807 4.480 -0.001 -0.210 0.355 66 M C 0.205 176.505 176.300 -0.000 0.000 1.191 66 M CA -0.028 55.271 55.300 -0.001 0.000 1.101 66 M CB 1.594 34.193 32.600 -0.001 0.000 1.592 66 M HN -0.297 7.992 8.290 -0.002 0.000 0.461 67 S N 3.378 119.078 115.700 0.000 0.000 2.624 67 S HA 0.140 4.610 4.470 0.001 0.000 0.263 67 S C 0.766 175.367 174.600 0.001 0.000 1.287 67 S CA -0.593 57.608 58.200 0.001 0.000 0.990 67 S CB 1.356 64.557 63.200 0.000 0.000 0.950 67 S HN 0.125 8.618 8.310 -0.000 -0.183 0.561 68 Q N 1.458 121.259 119.800 0.001 0.000 2.124 68 Q HA -0.339 4.002 4.340 0.002 0.000 0.202 68 Q C 2.088 178.089 176.000 0.001 0.000 0.977 68 Q CA 3.818 59.622 55.803 0.002 0.000 0.850 68 Q CB -0.336 28.404 28.738 0.002 0.000 0.901 68 Q HN 0.618 8.889 8.270 0.001 0.000 0.429 69 R N -2.806 117.695 120.500 0.001 0.000 2.148 69 R HA -0.281 4.060 4.340 0.001 0.000 0.223 69 R C 1.890 178.191 176.300 0.001 0.000 1.088 69 R CA 3.039 59.140 56.100 0.001 0.000 0.985 69 R CB -0.904 29.396 30.300 0.001 0.000 0.880 69 R HN 0.239 8.509 8.270 0.001 0.000 0.451 70 E N 0.986 121.187 120.200 0.001 0.000 2.106 70 E HA -0.249 4.102 4.350 0.001 0.000 0.192 70 E C 2.231 178.832 176.600 0.001 0.000 0.984 70 E CA 2.738 59.138 56.400 0.001 0.000 0.806 70 E CB -0.002 29.698 29.700 0.000 0.000 0.750 70 E HN -0.753 7.608 8.360 0.001 0.000 0.458 71 L N -1.169 120.054 121.223 0.001 0.000 2.083 71 L HA -0.298 4.043 4.340 0.002 0.000 0.209 71 L C 2.260 179.131 176.870 0.002 0.000 1.083 71 L CA 2.824 57.665 54.840 0.002 0.000 0.752 71 L CB -0.197 41.863 42.059 0.002 0.000 0.899 71 L HN -0.125 8.106 8.230 0.001 0.000 0.433 72 K N -0.031 120.370 120.400 0.002 0.000 2.032 72 K HA -0.385 4.110 4.320 0.002 -0.173 0.209 72 K C 2.477 179.078 176.600 0.002 0.000 1.048 72 K CA 3.317 59.605 56.287 0.002 0.000 0.927 72 K CB -0.318 32.182 32.500 0.001 0.000 0.712 72 K HN -0.213 8.038 8.250 0.002 0.000 0.441 73 N N -2.417 116.284 118.700 0.001 0.000 2.188 73 N HA -0.241 4.500 4.740 0.001 0.000 0.184 73 N C 1.923 177.434 175.510 0.001 0.000 1.018 73 N CA 2.803 55.854 53.050 0.001 0.000 0.858 73 N CB -0.197 38.290 38.487 0.001 0.000 0.989 73 N HN -0.539 7.842 8.380 0.001 0.000 0.426 74 E N -1.335 118.866 120.200 0.002 0.000 2.122 74 E HA 0.018 4.369 4.350 0.002 0.000 0.190 74 E C 1.172 177.773 176.600 0.002 0.000 0.977 74 E CA 1.587 57.988 56.400 0.002 0.000 0.820 74 E CB 0.272 29.972 29.700 0.001 0.000 0.770 74 E HN -0.589 7.772 8.360 0.001 0.000 0.462 75 L N -3.922 117.303 121.223 0.003 0.000 2.556 75 L HA 0.108 4.451 4.340 0.004 0.000 0.226 75 L C 1.371 178.244 176.870 0.004 0.000 1.089 75 L CA -0.081 54.762 54.840 0.004 0.000 0.864 75 L CB 0.888 42.950 42.059 0.005 0.000 1.067 75 L HN -0.204 8.028 8.230 0.003 0.000 0.477 76 G N -1.043 107.759 108.800 0.003 0.000 2.162 76 G HA2 -0.384 3.620 3.960 0.003 0.000 0.260 76 G HA3 -0.384 3.578 3.960 0.003 0.000 0.260 76 G C -0.795 174.107 174.900 0.003 0.000 0.976 76 G CA 0.282 45.384 45.100 0.003 0.000 0.655 76 G HN -0.483 7.809 8.290 0.003 0.000 0.533 77 A N -0.321 122.502 122.820 0.004 0.000 2.327 77 A HA 0.161 4.483 4.320 0.004 0.000 0.283 77 A C -0.131 177.454 177.584 0.003 0.000 1.127 77 A CA -0.985 51.054 52.037 0.004 0.000 0.810 77 A CB 0.982 19.985 19.000 0.005 0.000 1.066 77 A HN -0.504 7.588 8.150 0.004 0.060 0.492 78 G N -0.180 108.621 108.800 0.002 0.000 2.606 78 G HA2 0.010 3.971 3.960 0.001 0.000 0.252 78 G HA3 0.010 3.971 3.960 0.000 0.000 0.252 78 G C 0.706 175.607 174.900 0.001 0.000 1.206 78 G CA -1.533 43.568 45.100 0.001 0.000 0.861 78 G HN 0.274 8.565 8.290 0.002 0.000 0.561 79 I N 1.641 122.211 120.570 0.001 0.000 2.264 79 I HA -0.460 3.711 4.170 0.001 0.000 0.248 79 I C 2.044 178.161 176.117 0.000 0.000 1.111 79 I CA 2.219 63.520 61.300 0.001 0.000 1.382 79 I CB -0.878 37.122 38.000 0.000 0.000 1.060 79 I HN 0.357 8.568 8.210 0.000 0.000 0.418 80 A N -1.504 121.315 122.820 -0.001 0.000 1.933 80 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 80 A C 2.424 180.007 177.584 -0.001 0.000 1.175 80 A CA 3.427 55.463 52.037 -0.002 0.000 0.628 80 A CB -0.999 18.000 19.000 -0.003 0.000 0.814 80 A HN 0.236 8.386 8.150 -0.001 0.000 0.444 81 T N 1.730 116.283 114.554 -0.000 0.000 2.737 81 T HA -0.306 4.044 4.350 -0.001 0.000 0.265 81 T C 2.043 176.745 174.700 0.003 0.000 1.038 81 T CA 4.577 66.677 62.100 0.001 0.000 1.144 81 T CB -0.344 68.525 68.868 0.002 0.000 0.866 81 T HN -0.766 7.474 8.240 -0.000 0.000 0.434 82 I N 1.530 122.102 120.570 0.003 0.000 2.226 82 I HA -0.491 3.682 4.170 0.005 0.000 0.245 82 I C 1.667 177.786 176.117 0.004 0.000 1.100 82 I CA 4.316 65.618 61.300 0.004 0.000 1.374 82 I CB -0.271 37.731 38.000 0.004 0.000 1.057 82 I HN -0.427 7.785 8.210 0.002 0.000 0.413 83 T N 1.394 115.950 114.554 0.002 0.000 2.788 83 T HA -0.376 3.976 4.350 0.003 0.000 0.268 83 T C 2.121 176.822 174.700 0.002 0.000 1.044 83 T CA 4.800 66.901 62.100 0.002 0.000 1.139 83 T CB -0.590 68.278 68.868 0.000 0.000 0.867 83 T HN -0.132 8.109 8.240 0.002 0.000 0.454 84 R N 0.644 121.144 120.500 0.001 0.000 2.091 84 R HA -0.356 3.983 4.340 -0.002 0.000 0.238 84 R C 2.430 178.732 176.300 0.004 0.000 1.136 84 R CA 3.572 59.672 56.100 -0.000 0.000 0.959 84 R CB -0.277 30.022 30.300 -0.003 0.000 0.856 84 R HN -0.483 7.787 8.270 0.000 0.000 0.437 85 G N -2.227 106.577 108.800 0.006 0.000 2.446 85 G HA2 -0.320 3.648 3.960 0.013 0.000 0.217 85 G HA3 -0.320 3.648 3.960 0.012 0.000 0.217 85 G C 1.242 176.149 174.900 0.012 0.000 1.168 85 G CA 1.906 47.013 45.100 0.011 0.000 0.771 85 G HN -0.382 7.912 8.290 0.005 0.000 0.551 86 S N 1.344 117.050 115.700 0.009 0.000 2.356 86 S HA -0.351 4.126 4.470 0.011 0.000 0.223 86 S C 2.067 176.673 174.600 0.010 0.000 1.032 86 S CA 3.570 61.775 58.200 0.010 0.000 1.005 86 S CB 0.011 63.215 63.200 0.007 0.000 0.867 86 S HN -0.182 8.133 8.310 0.008 0.000 0.449 87 N N 0.961 119.665 118.700 0.007 0.000 2.188 87 N HA -0.300 4.444 4.740 0.006 0.000 0.184 87 N C 2.338 177.853 175.510 0.008 0.000 1.018 87 N CA 2.840 55.894 53.050 0.006 0.000 0.858 87 N CB 0.051 38.540 38.487 0.003 0.000 0.989 87 N HN -0.159 8.224 8.380 0.006 0.000 0.426 88 S N -0.131 115.575 115.700 0.010 0.000 2.387 88 S HA -0.199 4.278 4.470 0.010 0.000 0.226 88 S C 1.576 176.189 174.600 0.021 0.000 1.026 88 S CA 2.890 61.097 58.200 0.013 0.000 0.972 88 S CB 0.057 63.265 63.200 0.013 0.000 0.814 88 S HN -0.397 7.918 8.310 0.009 0.000 0.477 89 L N 1.415 122.652 121.223 0.023 0.000 2.093 89 L HA -0.298 4.064 4.340 0.036 0.000 0.208 89 L C 1.050 177.936 176.870 0.026 0.000 1.085 89 L CA 2.443 57.300 54.840 0.029 0.000 0.755 89 L CB -0.100 41.975 42.059 0.027 0.000 0.904 89 L HN -0.307 7.935 8.230 0.020 0.000 0.435 90 K N -2.876 117.535 120.400 0.019 0.000 2.217 90 K HA -0.352 3.978 4.320 0.018 0.000 0.202 90 K C 2.275 178.885 176.600 0.017 0.000 1.051 90 K CA 2.730 59.027 56.287 0.017 0.000 0.952 90 K CB -0.173 32.334 32.500 0.012 0.000 0.736 90 K HN -0.548 7.712 8.250 0.017 0.000 0.453 91 A N -3.278 119.552 122.820 0.017 0.000 2.178 91 A HA -0.004 4.324 4.320 0.014 0.000 0.211 91 A C -0.105 177.492 177.584 0.021 0.000 1.157 91 A CA -0.066 51.981 52.037 0.016 0.000 0.780 91 A CB -0.078 18.929 19.000 0.011 0.000 0.828 91 A HN -0.720 7.309 8.150 0.017 0.132 0.476 92 A N 0.873 123.709 122.820 0.028 0.000 2.406 92 A HA 0.113 4.454 4.320 0.034 0.000 0.243 92 A C -2.159 175.445 177.584 0.034 0.000 1.082 92 A CA -1.720 50.338 52.037 0.036 0.000 0.786 92 A CB -0.913 18.116 19.000 0.049 0.000 1.029 92 A HN -0.808 7.198 8.150 0.028 0.160 0.495 93 P HA 0.048 4.483 4.420 0.025 0.000 0.268 93 P C -0.058 177.265 177.300 0.039 0.000 1.204 93 P CA -0.197 62.922 63.100 0.030 0.000 0.768 93 P CB 0.357 32.072 31.700 0.025 0.000 0.842 94 V N 5.309 125.243 119.914 0.034 0.000 2.380 94 V HA -0.485 3.660 4.120 0.042 0.000 0.251 94 V C 1.710 177.836 176.094 0.054 0.000 1.063 94 V CA 4.008 66.332 62.300 0.040 0.000 1.055 94 V CB -0.175 31.666 31.823 0.030 0.000 0.657 94 V HN 0.302 8.508 8.190 0.028 0.000 0.455 95 E N -0.952 119.276 120.200 0.046 0.000 2.110 95 E HA -0.268 4.122 4.350 0.066 0.000 0.193 95 E C 2.425 179.084 176.600 0.098 0.000 0.988 95 E CA 3.022 59.456 56.400 0.057 0.000 0.804 95 E CB -0.893 28.820 29.700 0.022 0.000 0.745 95 E HN 0.363 8.729 8.360 0.034 0.014 0.458 96 L N 0.893 122.168 121.223 0.087 0.000 2.056 96 L HA -0.281 4.165 4.340 0.177 0.000 0.207 96 L C 1.539 178.532 176.870 0.205 0.000 1.078 96 L CA 2.624 57.554 54.840 0.150 0.000 0.749 96 L CB -0.230 41.890 42.059 0.103 0.000 0.901 96 L HN -0.672 7.594 8.230 0.061 0.000 0.433 97 R N -1.310 119.268 120.500 0.129 0.000 2.083 97 R HA -0.500 3.901 4.340 0.102 0.000 0.237 97 R C 2.187 178.550 176.300 0.104 0.000 1.137 97 R CA 3.876 60.037 56.100 0.102 0.000 0.951 97 R CB -0.230 30.108 30.300 0.064 0.000 0.851 97 R HN -0.573 7.758 8.270 0.101 0.000 0.434 98 Q N -1.358 118.509 119.800 0.111 0.000 2.084 98 Q HA -0.316 4.227 4.340 0.064 -0.164 0.202 98 Q C 2.441 178.522 176.000 0.136 0.000 0.978 98 Q CA 2.806 58.669 55.803 0.100 0.000 0.844 98 Q CB -0.197 28.595 28.738 0.090 0.000 0.898 98 Q HN -0.139 8.196 8.270 0.108 0.000 0.426 99 W N 0.811 122.112 121.300 0.001 0.000 2.355 99 W HA -0.251 4.570 4.660 -0.003 -0.164 0.309 99 W C 1.706 178.225 176.519 -0.001 0.000 1.206 99 W CA 3.754 61.098 57.345 -0.002 0.000 1.284 99 W CB -0.017 29.441 29.460 -0.004 0.000 1.145 99 W HN -0.583 7.802 8.180 0.342 0.000 0.502 100 L N -2.948 118.305 121.223 0.049 0.000 2.079 100 L HA -0.616 3.492 4.340 -0.386 0.000 0.210 100 L C 2.179 178.943 176.870 -0.177 0.000 1.081 100 L CA 3.436 58.183 54.840 -0.155 0.000 0.752 100 L CB -0.532 41.545 42.059 0.030 0.000 0.896 100 L HN 0.048 8.431 8.230 0.256 0.000 0.433 101 E N -1.201 118.949 120.200 -0.083 0.000 2.118 101 E HA -0.417 3.889 4.350 -0.073 0.000 0.195 101 E C 2.922 179.450 176.600 -0.121 0.000 0.992 101 E CA 3.351 59.705 56.400 -0.077 0.000 0.804 101 E CB -0.476 29.206 29.700 -0.030 0.000 0.741 101 E HN -0.254 8.089 8.360 -0.028 0.000 0.458 102 E N -1.981 118.123 120.200 -0.160 0.000 2.106 102 E HA -0.241 4.039 4.350 -0.116 0.000 0.192 102 E C 1.495 177.943 176.600 -0.253 0.000 0.984 102 E CA 2.518 58.812 56.400 -0.177 0.000 0.806 102 E CB 0.152 29.758 29.700 -0.157 0.000 0.750 102 E HN -0.715 7.452 8.360 -0.151 0.102 0.458 103 V N -3.163 116.497 119.914 -0.423 0.000 2.685 103 V HA -0.124 3.797 4.120 -0.332 0.000 0.244 103 V C 1.070 176.995 176.094 -0.282 0.000 1.054 103 V CA 1.388 63.425 62.300 -0.439 0.000 1.076 103 V CB 0.379 31.706 31.823 -0.825 0.000 0.725 103 V HN -0.540 7.350 8.190 -0.499 0.000 0.467 104 L N -4.324 116.754 121.223 -0.240 0.000 2.375 104 L HA -0.001 4.255 4.340 -0.139 0.000 0.215 104 L C -0.143 176.667 176.870 -0.100 0.000 1.108 104 L CA 1.057 55.808 54.840 -0.149 0.000 0.830 104 L CB 0.679 42.666 42.059 -0.119 0.000 0.959 104 L HN -0.551 7.518 8.230 -0.268 0.000 0.457 105 L N -3.469 117.696 121.223 -0.098 0.000 2.322 105 L HA 0.137 4.444 4.340 -0.055 0.000 0.279 105 L C -0.341 176.491 176.870 -0.063 0.000 1.036 105 L CA -1.026 53.774 54.840 -0.066 0.000 0.807 105 L CB 1.133 43.160 42.059 -0.055 0.000 1.226 105 L HN -1.031 7.127 8.230 -0.119 0.000 0.433 106 K N 1.748 122.120 120.400 -0.046 0.000 2.237 106 K HA 0.076 4.370 4.320 -0.045 0.000 0.270 106 K C 0.518 177.097 176.600 -0.035 0.000 1.015 106 K CA -0.540 55.723 56.287 -0.040 0.000 0.949 106 K CB -0.046 32.437 32.500 -0.029 0.000 0.976 106 K HN 0.118 8.344 8.250 -0.040 0.000 0.472 107 S N 2.330 118.011 115.700 -0.032 0.000 2.560 107 S HA 0.036 4.489 4.470 -0.028 0.000 0.284 107 S C -0.669 173.919 174.600 -0.020 0.000 1.327 107 S CA 0.642 58.827 58.200 -0.026 0.000 1.055 107 S CB 0.723 63.909 63.200 -0.023 0.000 0.868 107 S HN 0.026 8.316 8.310 -0.033 0.000 0.506 108 D N 0.000 120.390 120.400 -0.017 0.000 6.856 108 D HA 0.000 4.633 4.640 -0.012 0.000 0.175 108 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 108 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 108 D HN 0.000 8.360 8.370 -0.017 0.000 0.683