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 1j7r_1_A DATA FIRST_RESID 8 DATA SEQUENCE LGPEEKDECM KIFDIFDRNA ENIAPVSDTM DMLTKLGQTY TKRETEAIMK DATA SEQUENCE EARGPKGDKK NIGPEEWLTL CSKWVRQ 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 L HA 0.000 4.376 4.340 0.061 0.000 0.000 8 L C 0.000 176.885 176.870 0.024 0.000 0.000 8 L CA 0.000 54.858 54.840 0.031 0.000 0.000 8 L CB 0.000 42.068 42.059 0.015 0.000 0.000 9 G N 2.812 111.631 108.800 0.032 0.000 2.514 9 G HA2 -0.281 3.689 3.960 0.018 0.000 0.265 9 G HA3 -0.281 3.686 3.960 0.012 0.000 0.265 9 G C -1.048 173.857 174.900 0.009 0.000 1.150 9 G CA -0.007 45.103 45.100 0.017 0.000 0.959 9 G HN 0.217 8.534 8.290 0.045 0.000 0.556 10 P HA 0.057 4.473 4.420 -0.008 0.000 0.222 10 P C 0.674 177.973 177.300 -0.001 0.000 1.157 10 P CA 1.397 64.495 63.100 -0.003 0.000 0.816 10 P CB 0.506 32.203 31.700 -0.005 0.000 0.813 11 E N -1.815 118.386 120.200 0.002 0.000 2.512 11 E HA -0.125 4.225 4.350 0.000 0.000 0.195 11 E C 0.986 177.588 176.600 0.003 0.000 1.083 11 E CA 0.752 57.153 56.400 0.002 0.000 0.873 11 E CB -1.269 28.432 29.700 0.002 0.000 0.897 11 E HN 0.335 8.697 8.360 0.002 0.000 0.514 12 E N 1.326 121.531 120.200 0.009 0.000 2.219 12 E HA -0.423 3.984 4.350 0.017 -0.047 0.198 12 E C 1.493 178.092 176.600 -0.002 0.000 0.998 12 E CA 3.297 59.707 56.400 0.016 0.000 0.818 12 E CB -0.509 29.216 29.700 0.043 0.000 0.741 12 E HN -0.388 7.804 8.360 0.011 0.176 0.477 13 K N -1.795 118.602 120.400 -0.005 0.000 2.026 13 K HA -0.344 3.970 4.320 -0.010 0.000 0.208 13 K C 1.668 178.269 176.600 0.001 0.000 1.048 13 K CA 3.600 59.883 56.287 -0.006 0.000 0.929 13 K CB -0.457 32.040 32.500 -0.005 0.000 0.713 13 K HN -0.544 7.694 8.250 -0.004 0.010 0.439 14 D N -1.806 118.595 120.400 0.002 0.000 2.117 14 D HA -0.257 4.393 4.640 0.016 0.000 0.197 14 D C 2.325 178.622 176.300 -0.005 0.000 0.987 14 D CA 3.676 57.679 54.000 0.006 0.000 0.829 14 D CB -0.201 40.602 40.800 0.005 0.000 0.961 14 D HN -0.030 8.226 8.370 0.000 0.114 0.460 15 E N -0.314 119.874 120.200 -0.021 0.000 2.077 15 E HA -0.289 4.033 4.350 -0.046 0.000 0.193 15 E C 2.598 179.140 176.600 -0.096 0.000 0.989 15 E CA 3.241 59.610 56.400 -0.051 0.000 0.800 15 E CB -0.228 29.442 29.700 -0.051 0.000 0.746 15 E HN -0.018 8.334 8.360 -0.013 0.000 0.452 16 C N -1.833 117.413 119.300 -0.091 0.000 2.450 16 C HA -0.238 4.024 4.460 -0.331 0.000 0.279 16 C C 2.003 176.973 174.990 -0.035 0.000 1.335 16 C CA 4.059 62.978 59.018 -0.166 0.000 1.749 16 C CB 0.080 27.736 27.740 -0.139 0.000 1.963 16 C HN 0.728 8.811 8.230 -0.059 0.112 0.501 17 M N 0.779 120.414 119.600 0.058 0.000 2.419 17 M HA -0.243 4.464 4.480 0.378 0.000 0.264 17 M C 1.213 177.591 176.300 0.130 0.000 1.082 17 M CA 2.786 58.197 55.300 0.184 0.000 1.119 17 M CB -0.318 32.370 32.600 0.145 0.000 1.398 17 M HN 0.381 8.686 8.290 0.025 0.000 0.453 18 K N 0.673 121.093 120.400 0.033 0.000 2.031 18 K HA -0.298 4.046 4.320 0.041 0.000 0.205 18 K C 2.140 178.732 176.600 -0.013 0.000 1.049 18 K CA 3.527 59.822 56.287 0.013 0.000 0.939 18 K CB -0.202 32.291 32.500 -0.012 0.000 0.717 18 K HN 0.283 8.360 8.250 0.013 0.181 0.438 19 I N 0.287 120.789 120.570 -0.114 0.000 2.226 19 I HA -0.446 3.651 4.170 -0.121 0.000 0.245 19 I C 0.861 176.973 176.117 -0.009 0.000 1.100 19 I CA 3.146 64.333 61.300 -0.189 0.000 1.374 19 I CB 0.165 37.809 38.000 -0.594 0.000 1.057 19 I HN 0.106 8.226 8.210 -0.149 0.000 0.413 20 F N -2.004 118.067 119.950 0.200 0.000 2.583 20 F HA -0.346 4.470 4.527 0.481 0.000 0.297 20 F C 0.401 176.325 175.800 0.207 0.000 1.131 20 F CA 2.922 61.117 58.000 0.324 0.000 1.467 20 F CB 0.026 39.185 39.000 0.266 0.000 1.097 20 F HN -0.329 7.980 8.300 0.014 0.000 0.586 21 D N -1.842 118.527 120.400 -0.051 0.000 2.431 21 D HA 0.092 4.938 4.640 -0.003 -0.208 0.235 21 D C 1.892 178.215 176.300 0.039 0.000 0.980 21 D CA 1.997 56.001 54.000 0.008 0.000 0.912 21 D CB 1.362 42.196 40.800 0.057 0.000 1.056 21 D HN -0.440 7.723 8.370 0.026 0.224 0.494 22 I N 0.312 120.954 120.570 0.121 0.000 2.233 22 I HA -0.484 3.749 4.170 0.105 0.000 0.243 22 I C 1.473 177.735 176.117 0.241 0.000 1.093 22 I CA 3.930 65.353 61.300 0.205 0.000 1.380 22 I CB 0.347 38.540 38.000 0.322 0.000 1.067 22 I HN -0.321 7.833 8.210 0.111 0.123 0.413 23 F N -3.108 116.830 119.950 -0.019 0.000 2.512 23 F HA -0.242 4.283 4.527 -0.003 0.000 0.296 23 F C 1.498 177.229 175.800 -0.115 0.000 1.110 23 F CA 1.439 59.433 58.000 -0.010 0.000 1.446 23 F CB -0.450 38.632 39.000 0.138 0.000 1.092 23 F HN 0.240 8.716 8.300 0.484 0.115 0.554 24 D N -4.260 116.097 120.400 -0.071 0.000 2.363 24 D HA -0.227 4.345 4.640 -0.113 0.000 0.220 24 D C 0.504 176.777 176.300 -0.044 0.000 0.994 24 D CA 1.662 55.575 54.000 -0.145 0.000 0.890 24 D CB 0.764 41.365 40.800 -0.332 0.000 0.906 24 D HN -0.605 7.585 8.370 -0.031 0.161 0.530 25 R N -5.305 115.181 120.500 -0.023 0.000 1.345 25 R HA -0.410 4.015 4.340 -0.031 -0.104 0.057 25 R C -0.697 175.603 176.300 -0.000 0.000 0.948 25 R CA 2.507 58.595 56.100 -0.021 0.000 1.970 25 R CB -1.725 28.557 30.300 -0.029 0.000 0.291 25 R HN 0.146 8.353 8.270 -0.002 0.062 0.722 26 N N -3.681 115.025 118.700 0.010 0.000 2.494 26 N HA -0.119 4.638 4.740 0.029 0.000 0.295 26 N C -1.490 174.041 175.510 0.034 0.000 1.001 26 N CA 0.690 53.753 53.050 0.022 0.000 1.691 26 N CB 1.771 40.266 38.487 0.015 0.000 2.217 26 N HN 0.161 8.609 8.380 0.007 -0.063 1.217 27 A N 1.361 124.199 122.820 0.029 0.000 3.158 27 A HA 0.250 4.608 4.320 0.063 0.000 0.302 27 A C -1.964 175.642 177.584 0.036 0.000 1.162 27 A CA 0.531 52.594 52.037 0.043 0.000 0.824 27 A CB 0.825 19.847 19.000 0.037 0.000 1.322 27 A HN -0.167 7.994 8.150 0.017 0.000 0.510 28 E N 2.827 123.052 120.200 0.042 0.000 2.571 28 E HA 0.041 4.408 4.350 0.029 0.000 0.204 28 E C 0.227 176.866 176.600 0.064 0.000 0.851 28 E CA -0.926 55.493 56.400 0.032 0.000 1.358 28 E CB 2.280 31.982 29.700 0.003 0.000 1.327 28 E HN -0.248 8.392 8.360 0.065 -0.241 0.665 29 N N -1.311 117.451 118.700 0.103 0.000 2.747 29 N HA -0.373 4.624 4.740 0.427 0.000 0.249 29 N C -2.453 173.167 175.510 0.184 0.000 1.107 29 N CA 1.399 54.594 53.050 0.243 0.000 0.707 29 N CB -0.620 37.997 38.487 0.217 0.000 1.054 29 N HN -0.149 8.504 8.380 0.071 -0.230 0.555 30 I N -10.766 109.850 120.570 0.077 0.000 2.599 30 I HA 0.274 4.520 4.170 0.054 -0.043 0.285 30 I C -3.048 173.042 176.117 -0.044 0.000 1.168 30 I CA -2.447 58.870 61.300 0.027 0.000 1.060 30 I CB 2.374 40.383 38.000 0.014 0.000 1.249 30 I HN -0.743 7.461 8.210 0.032 0.026 0.442 31 A N 4.919 127.668 122.820 -0.117 0.000 2.318 31 A HA 0.736 5.005 4.320 -0.084 0.000 0.317 31 A C -2.414 175.055 177.584 -0.191 0.000 1.159 31 A CA -3.368 48.566 52.037 -0.171 0.000 0.799 31 A CB 2.010 20.815 19.000 -0.326 0.000 1.194 31 A HN 0.925 8.898 8.150 -0.111 0.110 0.479 32 P HA 0.327 4.690 4.420 -0.094 0.000 0.306 32 P C 0.766 178.006 177.300 -0.099 0.000 1.309 32 P CA -1.182 61.862 63.100 -0.093 0.000 0.759 32 P CB 1.767 33.435 31.700 -0.054 0.000 1.314 33 V N -4.288 115.590 119.914 -0.060 0.000 2.287 33 V HA -0.363 3.725 4.120 -0.053 0.000 0.248 33 V C 1.399 177.489 176.094 -0.006 0.000 1.053 33 V CA 4.384 66.661 62.300 -0.038 0.000 1.027 33 V CB -0.777 31.035 31.823 -0.019 0.000 0.646 33 V HN 0.435 8.595 8.190 -0.051 0.000 0.447 34 S N -0.748 114.953 115.700 0.000 0.000 2.387 34 S HA -0.424 4.063 4.470 0.028 0.000 0.230 34 S C 1.484 176.131 174.600 0.079 0.000 1.035 34 S CA 3.432 61.647 58.200 0.025 0.000 1.014 34 S CB -1.112 62.090 63.200 0.003 0.000 0.836 34 S HN -0.129 8.173 8.310 -0.013 0.000 0.466 35 D N 1.274 121.728 120.400 0.091 0.000 2.144 35 D HA -0.198 4.657 4.640 0.359 0.000 0.199 35 D C 2.460 178.973 176.300 0.356 0.000 0.984 35 D CA 3.387 57.570 54.000 0.306 0.000 0.834 35 D CB -0.456 40.515 40.800 0.284 0.000 0.955 35 D HN 0.121 8.486 8.370 0.025 0.020 0.465 36 T N 2.408 117.025 114.554 0.106 0.000 2.962 36 T HA -0.373 4.197 4.350 0.367 0.000 0.270 36 T C 1.221 176.014 174.700 0.155 0.000 1.088 36 T CA 4.468 66.660 62.100 0.154 0.000 1.127 36 T CB -0.103 68.792 68.868 0.045 0.000 0.883 36 T HN -0.358 7.823 8.240 -0.040 0.035 0.493 37 M N 1.930 121.602 119.600 0.120 0.000 2.081 37 M HA -0.252 4.267 4.480 0.064 0.000 0.261 37 M C 1.902 178.269 176.300 0.112 0.000 1.075 37 M CA 1.618 56.970 55.300 0.088 0.000 1.133 37 M CB -1.473 31.163 32.600 0.060 0.000 1.330 37 M HN 0.147 8.400 8.290 0.098 0.095 0.414 38 D N 0.087 120.588 120.400 0.167 0.000 2.190 38 D HA -0.364 4.356 4.640 0.132 0.000 0.200 38 D C 2.843 179.266 176.300 0.205 0.000 0.992 38 D CA 3.516 57.641 54.000 0.207 0.000 0.854 38 D CB -0.112 40.865 40.800 0.295 0.000 0.936 38 D HN -0.202 8.278 8.370 0.183 0.000 0.462 39 M N 0.014 119.726 119.600 0.187 0.000 2.101 39 M HA -0.264 4.109 4.480 -0.178 0.000 0.259 39 M C 2.165 178.441 176.300 -0.039 0.000 1.083 39 M CA 3.783 59.067 55.300 -0.026 0.000 1.114 39 M CB 0.306 32.943 32.600 0.062 0.000 1.281 39 M HN -0.034 8.434 8.290 0.303 0.004 0.422 40 L N -2.726 118.499 121.223 0.004 0.000 2.633 40 L HA -0.164 4.103 4.340 -0.123 0.000 0.235 40 L C 1.790 178.623 176.870 -0.062 0.000 1.163 40 L CA 1.328 56.137 54.840 -0.051 0.000 0.859 40 L CB -2.009 40.054 42.059 0.005 0.000 0.973 40 L HN 0.002 8.168 8.230 0.076 0.110 0.451 41 T N 1.074 115.615 114.554 -0.022 0.000 3.004 41 T HA 0.032 4.527 4.350 -0.041 -0.169 0.243 41 T C 1.841 176.524 174.700 -0.028 0.000 1.020 41 T CA 3.658 65.744 62.100 -0.023 0.000 1.145 41 T CB 0.563 69.435 68.868 0.006 0.000 0.876 41 T HN -0.021 8.210 8.240 0.014 0.017 0.449 42 K N 1.036 121.433 120.400 -0.005 0.000 2.141 42 K HA -0.088 4.228 4.320 -0.007 0.000 0.202 42 K C 1.941 178.518 176.600 -0.038 0.000 1.045 42 K CA 1.995 58.282 56.287 -0.001 0.000 0.971 42 K CB 0.360 32.893 32.500 0.055 0.000 0.795 42 K HN -0.159 7.990 8.250 0.025 0.116 0.459 43 L N -0.817 120.362 121.223 -0.074 0.000 2.089 43 L HA -0.326 3.957 4.340 -0.096 0.000 0.213 43 L C 0.785 177.581 176.870 -0.124 0.000 1.079 43 L CA 2.582 57.346 54.840 -0.126 0.000 0.758 43 L CB 0.201 42.121 42.059 -0.232 0.000 0.891 43 L HN 0.175 8.221 8.230 -0.083 0.135 0.433 44 G N -5.831 102.882 108.800 -0.145 0.000 2.509 44 G HA2 0.064 3.955 3.960 -0.115 0.000 0.168 44 G HA3 0.064 3.894 3.960 -0.217 0.000 0.168 44 G C -1.394 173.426 174.900 -0.134 0.000 1.415 44 G CA 0.861 45.869 45.100 -0.154 0.000 0.686 44 G HN -0.668 7.483 8.290 -0.132 0.060 0.677 45 Q N -2.172 117.524 119.800 -0.172 0.000 1.969 45 Q HA 0.052 4.521 4.340 -0.087 -0.181 0.151 45 Q C -1.626 174.290 176.000 -0.140 0.000 0.644 45 Q CA 0.453 56.182 55.803 -0.123 0.000 0.899 45 Q CB 2.174 30.854 28.738 -0.098 0.000 1.097 45 Q HN -0.076 8.059 8.270 -0.224 0.000 0.292 46 T N -5.050 109.378 114.554 -0.210 0.000 2.676 46 T HA 0.219 4.598 4.350 -0.188 -0.142 0.308 46 T C -1.791 172.743 174.700 -0.277 0.000 1.740 46 T CA -1.048 60.938 62.100 -0.190 0.000 0.982 46 T CB 0.678 69.496 68.868 -0.085 0.000 1.724 46 T HN -0.666 7.436 8.240 -0.231 0.000 0.497 47 Y N -0.225 120.070 120.300 -0.009 0.000 2.845 47 Y HA 0.175 4.748 4.550 0.039 0.000 0.144 47 Y C 0.421 176.340 175.900 0.032 0.000 0.890 47 Y CA 0.435 58.553 58.100 0.029 0.000 1.725 47 Y CB 1.136 39.637 38.460 0.068 0.000 1.172 47 Y HN 0.161 8.444 8.280 0.005 0.000 0.385 48 T N -0.806 113.887 114.554 0.230 0.000 3.160 48 T HA -0.009 4.421 4.350 0.133 0.000 0.210 48 T C -0.412 174.319 174.700 0.051 0.000 0.940 48 T CA 1.836 64.013 62.100 0.129 0.000 1.985 48 T CB 0.805 69.760 68.868 0.145 0.000 1.524 48 T HN 0.146 8.580 8.240 0.323 0.000 0.428 49 K N -3.275 117.129 120.400 0.006 0.000 3.156 49 K HA 0.067 4.379 4.320 -0.013 0.000 0.253 49 K C 1.479 178.055 176.600 -0.040 0.000 2.437 49 K CA 1.489 57.769 56.287 -0.011 0.000 1.524 49 K CB 0.331 32.834 32.500 0.005 0.000 2.703 49 K HN 0.160 8.399 8.250 -0.018 0.000 0.495 50 R N 0.899 121.381 120.500 -0.030 0.000 2.156 50 R HA 0.028 4.344 4.340 -0.040 0.000 0.207 50 R C 1.439 177.696 176.300 -0.072 0.000 1.040 50 R CA 2.253 58.331 56.100 -0.036 0.000 1.013 50 R CB -0.693 29.604 30.300 -0.005 0.000 0.931 50 R HN 0.233 8.498 8.270 -0.009 0.000 0.465 51 E N -1.022 119.126 120.200 -0.087 0.000 2.112 51 E HA -0.002 4.342 4.350 -0.011 0.000 0.190 51 E C 2.032 178.256 176.600 -0.627 0.000 0.979 51 E CA 3.557 59.879 56.400 -0.129 0.000 0.814 51 E CB -0.801 28.991 29.700 0.153 0.000 0.762 51 E HN 0.502 8.846 8.360 -0.026 0.000 0.460 52 T N 0.149 114.252 114.554 -0.751 0.000 3.035 52 T HA -0.321 3.187 4.350 -1.403 0.000 0.268 52 T C 1.402 175.886 174.700 -0.360 0.000 1.109 52 T CA 4.018 65.660 62.100 -0.764 0.000 1.119 52 T CB -0.738 67.946 68.868 -0.306 0.000 0.900 52 T HN 0.180 8.057 8.240 -0.605 0.000 0.503 53 E N 2.897 122.964 120.200 -0.222 0.000 2.118 53 E HA -0.331 3.962 4.350 -0.096 0.000 0.195 53 E C 1.706 178.229 176.600 -0.128 0.000 0.992 53 E CA 3.051 59.376 56.400 -0.126 0.000 0.804 53 E CB -0.181 29.474 29.700 -0.075 0.000 0.741 53 E HN -0.607 7.583 8.360 -0.196 0.053 0.458 54 A N -0.085 122.641 122.820 -0.156 0.000 1.892 54 A HA -0.295 3.998 4.320 -0.045 0.000 0.218 54 A C 2.055 179.552 177.584 -0.146 0.000 1.188 54 A CA 3.218 55.194 52.037 -0.100 0.000 0.631 54 A CB -0.930 18.060 19.000 -0.017 0.000 0.822 54 A HN -0.156 7.857 8.150 -0.148 0.049 0.447 55 I N -1.049 119.311 120.570 -0.350 0.000 2.087 55 I HA -0.614 3.556 4.170 -0.207 -0.124 0.240 55 I C 2.262 178.333 176.117 -0.078 0.000 1.054 55 I CA 4.261 65.399 61.300 -0.270 0.000 1.311 55 I CB -0.100 37.707 38.000 -0.322 0.000 1.024 55 I HN -0.443 7.381 8.210 -0.581 0.038 0.402 56 M N -2.990 116.566 119.600 -0.074 0.000 2.296 56 M HA -0.432 4.066 4.480 0.030 0.000 0.265 56 M C 2.160 178.453 176.300 -0.012 0.000 1.064 56 M CA 3.750 59.042 55.300 -0.012 0.000 1.109 56 M CB -0.049 32.541 32.600 -0.016 0.000 1.396 56 M HN -0.225 7.981 8.290 -0.140 0.000 0.430 57 K N -2.492 117.893 120.400 -0.025 0.000 2.314 57 K HA -0.149 4.166 4.320 -0.009 0.000 0.198 57 K C 1.870 178.468 176.600 -0.003 0.000 1.045 57 K CA 2.279 58.558 56.287 -0.012 0.000 0.988 57 K CB 0.369 32.861 32.500 -0.014 0.000 0.783 57 K HN 0.091 8.200 8.250 -0.046 0.113 0.484 58 E N -1.669 118.531 120.200 0.001 0.000 2.318 58 E HA -0.124 4.234 4.350 0.014 0.000 0.193 58 E C 1.463 178.076 176.600 0.021 0.000 0.998 58 E CA 1.456 57.865 56.400 0.016 0.000 0.859 58 E CB 0.037 29.754 29.700 0.030 0.000 0.812 58 E HN -0.413 7.940 8.360 -0.012 0.000 0.492 59 A N 0.251 123.084 122.820 0.021 0.000 1.869 59 A HA -0.313 4.034 4.320 0.045 0.000 0.218 59 A C 0.918 178.500 177.584 -0.003 0.000 1.203 59 A CA 2.664 54.712 52.037 0.019 0.000 0.638 59 A CB -0.594 18.406 19.000 0.001 0.000 0.831 59 A HN -0.223 7.941 8.150 0.023 0.000 0.450 60 R N -1.112 119.380 120.500 -0.013 0.000 2.221 60 R HA -0.307 4.195 4.340 -0.024 -0.177 0.215 60 R C 0.222 176.520 176.300 -0.004 0.000 1.092 60 R CA 2.153 58.245 56.100 -0.014 0.000 0.858 60 R CB 0.830 31.122 30.300 -0.013 0.000 0.791 60 R HN 0.076 8.337 8.270 -0.015 0.000 0.442 61 G N -4.549 104.251 108.800 0.000 0.000 2.351 61 G HA2 0.078 4.043 3.960 0.008 0.000 0.279 61 G HA3 0.078 4.039 3.960 0.001 0.000 0.279 61 G C -2.550 172.352 174.900 0.004 0.000 1.297 61 G CA -0.650 44.452 45.100 0.003 0.000 0.886 61 G HN -0.263 8.028 8.290 0.003 0.000 0.493 62 P HA 0.184 4.607 4.420 0.004 0.000 0.218 62 P C 0.029 177.330 177.300 0.002 0.000 1.147 62 P CA 0.293 63.395 63.100 0.004 0.000 0.863 62 P CB 0.566 32.269 31.700 0.005 0.000 0.812 63 K N -1.446 118.955 120.400 0.001 0.000 2.098 63 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 63 K C 0.598 177.196 176.600 -0.002 0.000 1.051 63 K CA 0.283 56.569 56.287 -0.001 0.000 0.957 63 K CB 0.202 32.702 32.500 -0.001 0.000 0.738 63 K HN -0.196 8.054 8.250 0.001 0.000 0.447 64 G N -0.810 107.988 108.800 -0.003 0.000 2.153 64 G HA2 -0.186 3.770 3.960 -0.007 0.000 0.252 64 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.252 64 G C 0.187 175.083 174.900 -0.007 0.000 0.994 64 G CA 0.646 45.742 45.100 -0.006 0.000 0.698 64 G HN -0.290 7.999 8.290 -0.003 0.000 0.521 65 D N -2.058 118.338 120.400 -0.006 0.000 2.091 65 D HA -0.232 4.404 4.640 -0.007 0.000 0.199 65 D C 0.589 176.884 176.300 -0.009 0.000 0.980 65 D CA 1.931 55.927 54.000 -0.007 0.000 0.831 65 D CB 0.095 40.892 40.800 -0.005 0.000 0.987 65 D HN 0.285 8.618 8.370 -0.005 0.034 0.460 66 K N -1.579 118.816 120.400 -0.009 0.000 3.301 66 K HA 0.062 4.374 4.320 -0.014 0.000 0.170 66 K C -1.770 174.823 176.600 -0.011 0.000 1.061 66 K CA -0.538 55.742 56.287 -0.011 0.000 0.807 66 K CB 0.170 32.664 32.500 -0.009 0.000 0.889 66 K HN -0.478 7.768 8.250 -0.007 0.000 0.564 67 K N 0.862 121.254 120.400 -0.013 0.000 2.266 67 K HA 0.134 4.448 4.320 -0.010 0.000 0.274 67 K C -1.201 175.385 176.600 -0.023 0.000 1.090 67 K CA -1.316 54.963 56.287 -0.013 0.000 0.925 67 K CB 0.466 32.961 32.500 -0.009 0.000 1.225 67 K HN -0.084 8.159 8.250 -0.012 0.000 0.458 68 N N 3.791 122.476 118.700 -0.025 0.000 2.335 68 N HA 0.224 4.928 4.740 -0.060 0.000 0.304 68 N C -1.108 174.379 175.510 -0.039 0.000 1.135 68 N CA -1.119 51.904 53.050 -0.045 0.000 0.817 68 N CB 3.242 41.702 38.487 -0.046 0.000 1.294 68 N HN 0.246 8.616 8.380 -0.016 0.000 0.497 69 I N -3.057 117.471 120.570 -0.071 0.000 2.315 69 I HA 0.377 4.545 4.170 -0.002 0.000 0.291 69 I C -1.431 174.693 176.117 0.012 0.000 1.006 69 I CA -1.111 60.171 61.300 -0.030 0.000 1.265 69 I CB 0.104 38.095 38.000 -0.014 0.000 1.387 69 I HN 0.713 8.714 8.210 -0.127 0.133 0.475 70 G N 5.281 114.116 108.800 0.058 0.000 2.630 70 G HA2 0.422 4.504 3.960 0.224 0.000 0.223 70 G HA3 0.422 4.479 3.960 0.093 -0.041 0.223 70 G C -1.511 173.447 174.900 0.097 0.000 1.434 70 G CA -1.267 43.917 45.100 0.140 0.000 1.057 70 G HN -0.267 8.040 8.290 0.029 0.000 0.570 71 P HA -0.295 3.642 4.420 -0.806 0.000 0.221 71 P C 0.702 177.506 177.300 -0.826 0.000 1.160 71 P CA 2.903 65.701 63.100 -0.503 0.000 0.933 71 P CB -0.018 31.564 31.700 -0.196 0.000 0.793 72 E N -3.808 116.192 120.200 -0.333 0.000 2.244 72 E HA -0.196 3.961 4.350 -0.323 0.000 0.196 72 E C 1.415 177.971 176.600 -0.074 0.000 0.939 72 E CA 1.703 57.968 56.400 -0.225 0.000 0.884 72 E CB -1.347 28.277 29.700 -0.127 0.000 0.850 72 E HN 0.250 8.488 8.360 -0.191 0.008 0.481 73 E N 2.413 122.615 120.200 0.003 0.000 2.118 73 E HA -0.298 4.094 4.350 0.070 0.000 0.195 73 E C 1.698 178.436 176.600 0.231 0.000 0.992 73 E CA 3.073 59.529 56.400 0.093 0.000 0.804 73 E CB -0.548 29.203 29.700 0.086 0.000 0.741 73 E HN -0.366 7.982 8.360 -0.020 0.000 0.458 74 W N -1.056 120.303 121.300 0.097 0.000 2.388 74 W HA -0.297 4.445 4.660 0.137 0.000 0.294 74 W C 0.966 177.575 176.519 0.149 0.000 1.212 74 W CA 3.192 60.648 57.345 0.184 0.000 1.271 74 W CB 0.210 29.898 29.460 0.381 0.000 1.126 74 W HN -0.710 7.616 8.180 0.268 0.015 0.535 75 L N -0.755 120.669 121.223 0.335 0.000 2.127 75 L HA -0.316 4.079 4.340 0.093 0.000 0.203 75 L C 1.734 178.647 176.870 0.072 0.000 1.080 75 L CA 3.213 58.133 54.840 0.133 0.000 0.768 75 L CB 0.025 42.123 42.059 0.065 0.000 0.924 75 L HN -0.686 7.692 8.230 0.246 0.000 0.444 76 T N 2.689 117.277 114.554 0.056 0.000 2.720 76 T HA -0.413 3.944 4.350 0.012 0.000 0.268 76 T C 2.047 176.785 174.700 0.063 0.000 1.037 76 T CA 5.191 67.312 62.100 0.036 0.000 1.144 76 T CB 0.006 68.885 68.868 0.019 0.000 0.864 76 T HN 0.369 8.642 8.240 0.054 0.000 0.444 77 L N 1.532 122.827 121.223 0.121 0.000 2.046 77 L HA -0.296 4.136 4.340 0.152 0.000 0.208 77 L C 1.363 178.326 176.870 0.154 0.000 1.077 77 L CA 3.621 58.559 54.840 0.164 0.000 0.747 77 L CB -0.084 42.104 42.059 0.216 0.000 0.896 77 L HN 0.372 8.568 8.230 0.148 0.123 0.432 78 C N -1.671 117.694 119.300 0.107 0.000 2.440 78 C HA -0.474 4.023 4.460 0.063 0.000 0.278 78 C C 2.253 177.231 174.990 -0.020 0.000 1.295 78 C CA 5.122 64.159 59.018 0.031 0.000 1.738 78 C CB -0.457 27.251 27.740 -0.053 0.000 1.987 78 C HN -0.050 8.265 8.230 0.143 0.000 0.492 79 S N 1.250 116.940 115.700 -0.016 0.000 2.387 79 S HA -0.224 4.207 4.470 -0.065 0.000 0.226 79 S C 1.756 176.299 174.600 -0.093 0.000 1.026 79 S CA 3.670 61.839 58.200 -0.052 0.000 0.972 79 S CB -1.106 62.073 63.200 -0.034 0.000 0.814 79 S HN 0.713 8.909 8.310 0.008 0.119 0.477 80 K N 3.259 123.615 120.400 -0.073 0.000 2.026 80 K HA -0.281 3.945 4.320 -0.157 0.000 0.208 80 K C 2.737 179.120 176.600 -0.362 0.000 1.048 80 K CA 3.226 59.424 56.287 -0.148 0.000 0.929 80 K CB -0.166 32.300 32.500 -0.057 0.000 0.713 80 K HN 0.049 8.100 8.250 -0.014 0.191 0.439 81 W N -1.716 119.510 121.300 -0.123 0.000 2.436 81 W HA -0.247 4.332 4.660 -0.135 0.000 0.284 81 W C 1.535 177.886 176.519 -0.280 0.000 1.225 81 W CA 3.813 61.044 57.345 -0.191 0.000 1.271 81 W CB 0.250 29.573 29.460 -0.230 0.000 1.114 81 W HN 0.243 8.317 8.180 0.007 0.111 0.559 82 V N -1.949 117.765 119.914 -0.333 0.000 2.326 82 V HA -0.420 3.494 4.120 -0.343 0.000 0.237 82 V C 1.561 177.529 176.094 -0.210 0.000 1.044 82 V CA 3.310 65.438 62.300 -0.287 0.000 1.035 82 V CB 0.132 31.834 31.823 -0.202 0.000 0.675 82 V HN -0.242 7.813 8.190 -0.224 0.000 0.470 83 R N -1.440 118.960 120.500 -0.166 0.000 2.057 83 R HA -0.146 4.130 4.340 -0.107 0.000 0.224 83 R C -0.443 175.762 176.300 -0.159 0.000 1.136 83 R CA 1.574 57.597 56.100 -0.128 0.000 0.968 83 R CB 1.366 31.613 30.300 -0.089 0.000 0.863 83 R HN -0.232 7.831 8.270 -0.167 0.107 0.433 84 Q N 0.000 119.690 119.800 -0.184 0.000 0.000 84 Q HA 0.000 4.197 4.340 -0.238 0.000 0.000 84 Q CA 0.000 55.684 55.803 -0.198 0.000 0.000 84 Q CB 0.000 28.633 28.738 -0.175 0.000 0.000 84 Q HN 0.000 nan 8.270 nan 0.000 0.000