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 2da2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRSS RTRFTDYQLR VLQDFFDANA YPKDDEFEQL SNLLNLPTRV DATA SEQUENCE IVVWFQNARQ KARKSGPSSG 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 0.000 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 1 G C 0.000 174.901 174.900 0.001 0.000 0.000 1 G CA 0.000 45.101 45.100 0.001 0.000 0.000 2 S N 1.901 117.602 115.700 0.002 0.000 2.489 2 S HA 0.208 4.679 4.470 0.002 0.000 0.277 2 S C 0.727 175.328 174.600 0.002 0.000 1.230 2 S CA -0.228 57.973 58.200 0.002 0.000 1.053 2 S CB 1.116 64.318 63.200 0.002 0.000 0.955 2 S HN 0.045 8.356 8.310 0.002 0.000 0.488 3 S N 4.185 119.886 115.700 0.002 0.000 2.353 3 S HA -0.168 4.303 4.470 0.001 0.000 0.222 3 S C 0.742 175.343 174.600 0.002 0.000 1.035 3 S CA 1.510 59.711 58.200 0.001 0.000 1.025 3 S CB 0.517 63.718 63.200 0.001 0.000 0.902 3 S HN 0.502 8.813 8.310 0.001 0.000 0.440 4 G N -1.799 107.002 108.800 0.002 0.000 3.504 4 G HA2 -0.038 3.924 3.960 0.002 0.000 0.157 4 G HA3 -0.038 3.923 3.960 0.002 0.000 0.157 4 G C -1.290 173.612 174.900 0.003 0.000 1.245 4 G CA -0.108 44.993 45.100 0.002 0.000 1.410 4 G HN -0.511 7.780 8.290 0.002 0.000 0.731 5 S N -0.890 114.812 115.700 0.003 0.000 3.486 5 S HA -0.323 4.149 4.470 0.004 0.000 0.371 5 S C -0.912 173.691 174.600 0.005 0.000 1.001 5 S CA 0.196 58.399 58.200 0.004 0.000 1.164 5 S CB -0.697 62.505 63.200 0.003 0.000 0.911 5 S HN -0.041 8.270 8.310 0.003 0.000 0.472 6 S N -0.036 115.667 115.700 0.005 0.000 2.672 6 S HA 0.144 4.618 4.470 0.006 0.000 0.276 6 S C 0.779 175.384 174.600 0.007 0.000 1.207 6 S CA 0.381 58.584 58.200 0.006 0.000 1.002 6 S CB 0.850 64.052 63.200 0.005 0.000 0.998 6 S HN -0.414 7.889 8.310 0.004 0.009 0.542 7 G N 2.082 110.888 108.800 0.009 0.000 2.204 7 G HA2 -0.075 3.890 3.960 0.009 0.000 0.153 7 G HA3 -0.075 3.891 3.960 0.010 0.000 0.153 7 G C -0.581 174.329 174.900 0.016 0.000 1.295 7 G CA 0.058 45.164 45.100 0.011 0.000 1.257 7 G HN -0.015 8.280 8.290 0.009 0.000 0.495 8 R N 1.452 121.964 120.500 0.021 0.000 2.310 8 R HA 0.112 4.471 4.340 0.032 0.000 0.199 8 R C 0.039 176.355 176.300 0.026 0.000 0.891 8 R CA -0.055 56.063 56.100 0.030 0.000 1.060 8 R CB 0.592 30.918 30.300 0.043 0.000 1.188 8 R HN 0.331 8.612 8.270 0.019 0.000 0.607 9 S N -0.844 114.867 115.700 0.019 0.000 3.368 9 S HA -0.264 4.213 4.470 0.011 0.000 0.381 9 S C 0.148 174.757 174.600 0.014 0.000 0.975 9 S CA 0.571 58.779 58.200 0.013 0.000 1.199 9 S CB -0.375 62.831 63.200 0.010 0.000 0.902 9 S HN 0.009 8.330 8.310 0.018 0.000 0.472 10 S N 0.110 115.821 115.700 0.019 0.000 2.502 10 S HA -0.060 4.418 4.470 0.013 0.000 0.228 10 S C 1.088 175.684 174.600 -0.006 0.000 1.061 10 S CA 1.576 59.785 58.200 0.016 0.000 0.935 10 S CB 0.230 63.454 63.200 0.040 0.000 0.809 10 S HN -0.096 8.217 8.310 0.024 0.011 0.510 11 R N -0.483 120.013 120.500 -0.006 0.000 3.422 11 R HA -0.201 4.129 4.340 -0.016 0.000 0.267 11 R C -1.338 174.924 176.300 -0.064 0.000 1.074 11 R CA 0.727 56.812 56.100 -0.024 0.000 0.718 11 R CB -2.692 27.595 30.300 -0.022 0.000 1.157 11 R HN 0.209 8.483 8.270 0.007 0.000 0.440 12 T N 0.372 114.873 114.554 -0.088 0.000 2.770 12 T HA 0.045 4.255 4.350 -0.234 0.000 0.283 12 T C -0.650 173.854 174.700 -0.326 0.000 0.988 12 T CA -0.279 61.680 62.100 -0.235 0.000 0.957 12 T CB 0.447 69.153 68.868 -0.270 0.000 0.930 12 T HN -0.356 7.860 8.240 -0.039 0.000 0.443 13 R N 8.120 128.400 120.500 -0.366 0.000 2.439 13 R HA 0.207 4.478 4.340 -0.115 0.000 0.310 13 R C -1.168 174.938 176.300 -0.324 0.000 0.955 13 R CA -0.640 55.317 56.100 -0.238 0.000 0.853 13 R CB 1.099 31.359 30.300 -0.067 0.000 1.171 13 R HN 0.227 8.302 8.270 -0.325 0.000 0.449 14 F N 3.396 123.358 119.950 0.021 0.000 2.378 14 F HA 0.228 4.736 4.527 -0.031 0.000 0.325 14 F C 0.500 176.294 175.800 -0.011 0.000 1.097 14 F CA -1.440 56.545 58.000 -0.025 0.000 1.079 14 F CB 1.309 40.254 39.000 -0.091 0.000 1.240 14 F HN 0.146 8.643 8.300 0.330 0.000 0.519 15 T N -0.389 114.264 114.554 0.165 0.000 2.945 15 T HA 0.135 4.553 4.350 0.112 0.000 0.286 15 T C 0.834 175.594 174.700 0.099 0.000 1.025 15 T CA -3.075 59.098 62.100 0.122 0.000 1.039 15 T CB 1.903 70.850 68.868 0.132 0.000 1.068 15 T HN -0.184 8.149 8.240 0.155 0.000 0.497 16 D N 6.065 126.523 120.400 0.096 0.000 2.200 16 D HA -0.382 4.290 4.640 0.053 0.000 0.192 16 D C 1.247 177.602 176.300 0.092 0.000 1.008 16 D CA 4.341 58.388 54.000 0.078 0.000 0.872 16 D CB -0.119 40.729 40.800 0.080 0.000 0.923 16 D HN 0.559 8.985 8.370 0.094 0.000 0.447 17 Y N -0.541 119.771 120.300 0.019 0.000 2.128 17 Y HA -0.446 4.107 4.550 0.005 0.000 0.284 17 Y C 1.767 177.667 175.900 -0.000 0.000 1.154 17 Y CA 2.761 60.867 58.100 0.011 0.000 1.149 17 Y CB -0.403 38.066 38.460 0.015 0.000 0.976 17 Y HN -0.763 7.653 8.280 0.243 0.009 0.505 18 Q N -1.921 117.609 119.800 -0.449 0.000 2.033 18 Q HA -0.290 3.544 4.340 -0.843 0.000 0.196 18 Q C 2.511 178.295 176.000 -0.361 0.000 0.970 18 Q CA 2.983 58.466 55.803 -0.534 0.000 0.828 18 Q CB 0.122 28.709 28.738 -0.252 0.000 0.895 18 Q HN -0.057 8.027 8.270 -0.159 0.091 0.440 19 L N -0.693 120.390 121.223 -0.233 0.000 2.189 19 L HA -0.416 3.621 4.340 -0.506 0.000 0.214 19 L C 2.321 179.064 176.870 -0.212 0.000 1.097 19 L CA 3.059 57.739 54.840 -0.268 0.000 0.764 19 L CB -0.662 41.349 42.059 -0.081 0.000 0.900 19 L HN 0.517 8.569 8.230 -0.113 0.111 0.436 20 R N -0.853 119.571 120.500 -0.126 0.000 2.070 20 R HA -0.334 3.982 4.340 -0.039 0.000 0.233 20 R C 2.121 178.375 176.300 -0.076 0.000 1.137 20 R CA 3.144 59.208 56.100 -0.060 0.000 0.945 20 R CB -0.634 29.673 30.300 0.011 0.000 0.845 20 R HN 0.159 8.241 8.270 -0.110 0.122 0.430 21 V N -0.511 119.332 119.914 -0.118 0.000 2.379 21 V HA -0.352 3.769 4.120 0.002 0.000 0.245 21 V C 2.216 178.260 176.094 -0.083 0.000 1.044 21 V CA 4.243 66.499 62.300 -0.072 0.000 1.036 21 V CB -0.211 31.551 31.823 -0.102 0.000 0.664 21 V HN -0.704 7.382 8.190 -0.173 0.000 0.453 22 L N -1.262 119.791 121.223 -0.284 0.000 2.017 22 L HA -0.460 3.779 4.340 -0.170 0.000 0.208 22 L C 2.409 179.014 176.870 -0.441 0.000 1.073 22 L CA 3.311 57.879 54.840 -0.454 0.000 0.745 22 L CB -0.730 40.688 42.059 -1.069 0.000 0.894 22 L HN 0.302 8.317 8.230 -0.357 0.000 0.432 23 Q N -1.478 118.105 119.800 -0.362 0.000 2.119 23 Q HA -0.308 4.059 4.340 0.046 0.000 0.201 23 Q C 2.166 178.197 176.000 0.052 0.000 0.972 23 Q CA 2.673 58.433 55.803 -0.072 0.000 0.847 23 Q CB -0.604 28.126 28.738 -0.013 0.000 0.903 23 Q HN 0.187 8.113 8.270 -0.377 0.118 0.433 24 D N 0.221 120.638 120.400 0.029 0.000 2.144 24 D HA -0.257 4.410 4.640 0.044 0.000 0.200 24 D C 2.213 178.569 176.300 0.094 0.000 0.978 24 D CA 3.221 57.253 54.000 0.054 0.000 0.833 24 D CB -0.056 40.764 40.800 0.033 0.000 0.961 24 D HN -0.215 8.036 8.370 -0.023 0.105 0.470 25 F N -0.252 119.708 119.950 0.017 0.000 2.325 25 F HA -0.277 4.261 4.527 0.017 0.000 0.299 25 F C 0.989 176.844 175.800 0.092 0.000 1.090 25 F CA 2.791 60.829 58.000 0.063 0.000 1.392 25 F CB 0.424 39.498 39.000 0.123 0.000 1.053 25 F HN -0.181 8.269 8.300 0.250 0.000 0.521 26 F N 0.993 121.021 119.950 0.130 0.000 2.128 26 F HA -0.199 4.608 4.527 0.068 -0.239 0.295 26 F C 0.678 176.432 175.800 -0.076 0.000 1.100 26 F CA 2.351 60.314 58.000 -0.061 0.000 1.260 26 F CB 0.608 39.440 39.000 -0.280 0.000 1.009 26 F HN -0.629 7.729 8.300 0.313 0.129 0.476 27 D N -1.688 118.863 120.400 0.252 0.000 2.190 27 D HA -0.262 4.501 4.640 0.204 0.000 0.200 27 D C 1.040 177.303 176.300 -0.062 0.000 0.992 27 D CA 2.187 56.259 54.000 0.119 0.000 0.854 27 D CB 0.551 41.408 40.800 0.095 0.000 0.936 27 D HN -0.346 8.197 8.370 0.288 0.000 0.462 28 A N -2.996 119.750 122.820 -0.123 0.000 1.942 28 A HA -0.014 4.217 4.320 -0.148 0.000 0.209 28 A C -0.322 177.101 177.584 -0.268 0.000 1.214 28 A CA 0.758 52.677 52.037 -0.197 0.000 0.686 28 A CB 1.458 20.310 19.000 -0.247 0.000 0.871 28 A HN -0.569 7.499 8.150 -0.087 0.029 0.460 29 N N -1.279 117.234 118.700 -0.312 0.000 2.425 29 N HA 0.002 4.542 4.740 -0.333 0.000 0.289 29 N C -1.690 173.678 175.510 -0.237 0.000 1.074 29 N CA 0.220 53.098 53.050 -0.288 0.000 0.905 29 N CB 2.321 40.658 38.487 -0.250 0.000 1.586 29 N HN -0.077 8.030 8.380 -0.257 0.118 0.490 30 A N 4.431 126.841 122.820 -0.684 0.000 2.571 30 A HA 0.177 4.410 4.320 -0.146 0.000 0.274 30 A C -1.593 175.718 177.584 -0.456 0.000 1.196 30 A CA -0.505 51.084 52.037 -0.746 0.000 0.957 30 A CB 0.864 18.898 19.000 -1.610 0.000 1.150 30 A HN 0.399 7.996 8.150 -0.921 0.000 0.539 31 Y N -2.032 118.333 120.300 0.108 0.000 2.629 31 Y HA 0.344 5.011 4.550 0.195 0.000 0.282 31 Y C -2.398 173.591 175.900 0.148 0.000 0.994 31 Y CA -4.675 53.507 58.100 0.136 0.000 1.126 31 Y CB -0.621 37.882 38.460 0.071 0.000 1.187 31 Y HN -0.798 7.453 8.280 -0.256 -0.124 0.600 32 P HA 0.162 4.686 4.420 0.173 0.000 0.272 32 P C -1.654 175.816 177.300 0.284 0.000 1.240 32 P CA -0.495 62.695 63.100 0.149 0.000 0.791 32 P CB 1.109 32.732 31.700 -0.128 0.000 0.978 33 K N -0.791 119.748 120.400 0.232 0.000 2.132 33 K HA 0.084 4.555 4.320 0.252 0.000 0.241 33 K C 0.953 177.731 176.600 0.297 0.000 1.000 33 K CA -0.943 55.488 56.287 0.240 0.000 0.911 33 K CB 1.347 33.929 32.500 0.136 0.000 1.093 33 K HN -0.131 8.218 8.250 0.166 0.000 0.460 34 D N 0.997 121.498 120.400 0.169 0.000 2.154 34 D HA -0.423 4.264 4.640 0.079 0.000 0.190 34 D C 1.672 178.044 176.300 0.119 0.000 1.003 34 D CA 4.861 58.923 54.000 0.104 0.000 0.849 34 D CB -0.010 40.800 40.800 0.017 0.000 0.942 34 D HN 0.399 8.833 8.370 0.107 0.000 0.446 35 D N -2.884 117.567 120.400 0.085 0.000 2.133 35 D HA -0.322 4.345 4.640 0.046 0.000 0.192 35 D C 2.489 178.825 176.300 0.060 0.000 1.001 35 D CA 3.355 57.393 54.000 0.062 0.000 0.844 35 D CB -0.117 40.715 40.800 0.054 0.000 0.944 35 D HN 0.244 8.662 8.370 0.079 0.000 0.447 36 E N -1.267 118.976 120.200 0.071 0.000 2.031 36 E HA -0.291 4.091 4.350 0.053 0.000 0.193 36 E C 2.794 179.302 176.600 -0.154 0.000 0.994 36 E CA 2.439 58.847 56.400 0.014 0.000 0.800 36 E CB -0.303 29.437 29.700 0.067 0.000 0.752 36 E HN -0.581 7.762 8.360 0.101 0.078 0.447 37 F N 0.190 119.998 119.950 -0.236 0.000 2.147 37 F HA -0.430 3.761 4.527 -0.561 0.000 0.301 37 F C 2.273 177.926 175.800 -0.246 0.000 1.084 37 F CA 4.056 61.848 58.000 -0.347 0.000 1.268 37 F CB -0.274 38.561 39.000 -0.276 0.000 1.009 37 F HN 0.382 8.772 8.300 0.150 0.000 0.486 38 E N -2.422 117.800 120.200 0.036 0.000 2.085 38 E HA -0.480 3.876 4.350 0.011 0.000 0.194 38 E C 2.421 179.004 176.600 -0.030 0.000 0.994 38 E CA 3.646 60.049 56.400 0.005 0.000 0.801 38 E CB -0.748 28.962 29.700 0.017 0.000 0.743 38 E HN -0.004 8.384 8.360 0.073 0.016 0.453 39 Q N -1.802 117.970 119.800 -0.046 0.000 2.112 39 Q HA -0.272 4.066 4.340 -0.003 0.000 0.206 39 Q C 2.792 178.753 176.000 -0.066 0.000 0.987 39 Q CA 2.969 58.753 55.803 -0.032 0.000 0.858 39 Q CB -0.541 28.203 28.738 0.010 0.000 0.905 39 Q HN -0.049 8.080 8.270 -0.045 0.115 0.420 40 L N -1.825 119.294 121.223 -0.173 0.000 2.109 40 L HA -0.236 4.025 4.340 -0.130 0.000 0.207 40 L C 2.128 178.933 176.870 -0.108 0.000 1.086 40 L CA 2.679 57.405 54.840 -0.191 0.000 0.760 40 L CB -0.406 41.419 42.059 -0.391 0.000 0.910 40 L HN -0.768 7.215 8.230 -0.257 0.093 0.437 41 S N -0.393 115.261 115.700 -0.078 0.000 2.402 41 S HA -0.340 4.200 4.470 -0.024 -0.084 0.229 41 S C 1.782 176.376 174.600 -0.010 0.000 1.021 41 S CA 2.922 61.105 58.200 -0.028 0.000 0.974 41 S CB -0.251 62.945 63.200 -0.007 0.000 0.800 41 S HN 0.004 8.183 8.310 -0.092 0.077 0.484 42 N N 0.354 119.049 118.700 -0.009 0.000 2.300 42 N HA -0.181 4.566 4.740 0.012 0.000 0.179 42 N C 1.860 177.383 175.510 0.022 0.000 1.016 42 N CA 2.836 55.891 53.050 0.008 0.000 0.876 42 N CB 0.297 38.790 38.487 0.009 0.000 0.979 42 N HN 0.061 8.312 8.380 -0.021 0.116 0.432 43 L N -0.139 121.094 121.223 0.017 0.000 2.034 43 L HA -0.064 4.314 4.340 0.063 0.000 0.203 43 L C 1.170 178.082 176.870 0.070 0.000 1.074 43 L CA 2.734 57.603 54.840 0.048 0.000 0.748 43 L CB 0.419 42.502 42.059 0.040 0.000 0.905 43 L HN -0.638 7.502 8.230 -0.005 0.088 0.439 44 L N -3.949 117.275 121.223 0.002 0.000 2.478 44 L HA -0.132 4.204 4.340 -0.007 0.000 0.223 44 L C 0.429 177.317 176.870 0.031 0.000 1.140 44 L CA 0.451 55.273 54.840 -0.030 0.000 0.842 44 L CB 0.064 42.040 42.059 -0.138 0.000 0.953 44 L HN 0.146 8.356 8.230 -0.033 0.000 0.452 45 N N -4.956 113.763 118.700 0.032 0.000 2.747 45 N HA -0.375 4.482 4.740 0.027 -0.100 0.249 45 N C -1.607 173.920 175.510 0.028 0.000 1.107 45 N CA 1.337 54.408 53.050 0.035 0.000 0.707 45 N CB -1.856 36.662 38.487 0.051 0.000 1.054 45 N HN -0.533 7.637 8.380 0.023 0.224 0.555 46 L N -1.703 119.534 121.223 0.024 0.000 2.330 46 L HA 0.593 4.954 4.340 0.034 0.000 0.271 46 L C -2.049 174.842 176.870 0.034 0.000 1.013 46 L CA -3.380 51.484 54.840 0.040 0.000 0.816 46 L CB 1.974 44.083 42.059 0.083 0.000 1.287 46 L HN -0.744 7.476 8.230 0.012 0.018 0.435 47 P HA 0.224 4.653 4.420 0.014 0.000 0.271 47 P C 0.706 178.026 177.300 0.033 0.000 1.226 47 P CA -0.446 62.670 63.100 0.026 0.000 0.765 47 P CB 0.463 32.176 31.700 0.022 0.000 0.835 48 T N 2.371 116.929 114.554 0.007 0.000 2.680 48 T HA -0.545 3.834 4.350 0.047 0.000 0.268 48 T C 1.525 176.201 174.700 -0.040 0.000 1.033 48 T CA 4.956 67.048 62.100 -0.013 0.000 1.152 48 T CB -0.409 68.410 68.868 -0.083 0.000 0.859 48 T HN 0.503 8.743 8.240 -0.002 0.000 0.452 49 R N 1.618 122.097 120.500 -0.034 0.000 2.117 49 R HA -0.298 4.003 4.340 -0.064 0.000 0.243 49 R C 1.636 177.974 176.300 0.062 0.000 1.143 49 R CA 2.309 58.399 56.100 -0.017 0.000 0.968 49 R CB -1.402 28.896 30.300 -0.005 0.000 0.863 49 R HN -0.156 8.085 8.270 -0.030 0.010 0.444 50 V N -0.302 119.678 119.914 0.110 0.000 2.453 50 V HA -0.331 3.922 4.120 0.221 0.000 0.247 50 V C 1.713 177.990 176.094 0.305 0.000 1.048 50 V CA 4.430 66.862 62.300 0.221 0.000 1.049 50 V CB 0.168 32.133 31.823 0.237 0.000 0.672 50 V HN 0.033 8.137 8.190 0.081 0.135 0.457 51 I N -0.509 120.194 120.570 0.221 0.000 2.439 51 I HA -0.480 3.829 4.170 0.231 0.000 0.251 51 I C 1.782 178.147 176.117 0.414 0.000 1.139 51 I CA 3.898 65.345 61.300 0.245 0.000 1.438 51 I CB -0.427 37.629 38.000 0.094 0.000 1.085 51 I HN -0.829 7.382 8.210 0.153 0.091 0.427 52 V N 0.872 120.926 119.914 0.232 0.000 2.270 52 V HA -0.483 3.815 4.120 0.296 0.000 0.245 52 V C 1.436 177.709 176.094 0.299 0.000 1.043 52 V CA 5.479 67.876 62.300 0.162 0.000 1.014 52 V CB -0.373 31.345 31.823 -0.175 0.000 0.645 52 V HN 0.346 8.480 8.190 0.105 0.119 0.447 53 V N -0.462 119.596 119.914 0.240 0.000 2.392 53 V HA -0.543 3.675 4.120 0.165 0.000 0.249 53 V C 1.427 177.694 176.094 0.288 0.000 1.059 53 V CA 4.678 67.112 62.300 0.223 0.000 1.051 53 V CB -0.270 31.666 31.823 0.189 0.000 0.658 53 V HN -0.688 7.617 8.190 0.192 0.000 0.455 54 W N 0.190 121.610 121.300 0.201 0.000 2.381 54 W HA -0.386 4.319 4.660 0.075 0.000 0.301 54 W C 1.508 178.123 176.519 0.159 0.000 1.205 54 W CA 3.917 61.339 57.345 0.128 0.000 1.285 54 W CB 0.459 29.923 29.460 0.007 0.000 1.133 54 W HN -0.694 7.806 8.180 0.552 0.011 0.521 55 F N -1.216 119.078 119.950 0.573 0.000 2.146 55 F HA -0.552 4.377 4.527 0.670 0.000 0.298 55 F C 2.488 178.461 175.800 0.289 0.000 1.096 55 F CA 4.241 62.567 58.000 0.544 0.000 1.275 55 F CB -0.321 39.034 39.000 0.591 0.000 1.008 55 F HN -0.123 8.843 8.300 1.109 0.000 0.480 56 Q N -1.549 118.491 119.800 0.401 0.000 2.030 56 Q HA -0.538 3.978 4.340 0.293 0.000 0.204 56 Q C 2.562 178.623 176.000 0.101 0.000 0.986 56 Q CA 3.746 59.694 55.803 0.241 0.000 0.843 56 Q CB -0.226 28.618 28.738 0.177 0.000 0.904 56 Q HN 0.431 8.865 8.270 0.450 0.106 0.420 57 N N -0.450 118.239 118.700 -0.019 0.000 2.058 57 N HA -0.324 4.375 4.740 -0.069 0.000 0.191 57 N C 1.929 177.285 175.510 -0.255 0.000 1.037 57 N CA 3.149 56.116 53.050 -0.138 0.000 0.848 57 N CB 0.017 38.381 38.487 -0.205 0.000 1.021 57 N HN -0.652 7.733 8.380 0.008 0.000 0.422 58 A N 0.057 122.558 122.820 -0.532 0.000 1.971 58 A HA -0.452 3.366 4.320 -0.837 0.000 0.222 58 A C 2.060 179.445 177.584 -0.332 0.000 1.182 58 A CA 3.017 54.572 52.037 -0.803 0.000 0.649 58 A CB -0.600 17.444 19.000 -1.592 0.000 0.818 58 A HN 0.008 7.777 8.150 -0.634 0.000 0.458 59 R N -3.717 116.823 120.500 0.067 0.000 2.073 59 R HA -0.378 4.231 4.340 0.448 0.000 0.229 59 R C 2.426 178.789 176.300 0.105 0.000 1.120 59 R CA 3.440 59.696 56.100 0.259 0.000 0.967 59 R CB -0.330 30.160 30.300 0.316 0.000 0.862 59 R HN -0.545 7.648 8.270 0.080 0.125 0.436 60 Q N -1.812 118.007 119.800 0.033 0.000 2.084 60 Q HA -0.296 4.064 4.340 0.034 0.000 0.202 60 Q C 1.484 177.469 176.000 -0.024 0.000 0.978 60 Q CA 2.522 58.329 55.803 0.007 0.000 0.844 60 Q CB -0.194 28.537 28.738 -0.012 0.000 0.898 60 Q HN -0.135 8.053 8.270 0.018 0.093 0.426 61 K N -5.018 115.333 120.400 -0.081 0.000 2.148 61 K HA -0.174 4.101 4.320 -0.074 0.000 0.204 61 K C 1.649 178.209 176.600 -0.066 0.000 1.050 61 K CA 1.908 58.136 56.287 -0.098 0.000 0.942 61 K CB -0.241 32.154 32.500 -0.176 0.000 0.724 61 K HN -0.400 7.776 8.250 -0.123 0.000 0.446 62 A N -0.472 122.324 122.820 -0.041 0.000 1.898 62 A HA -0.172 4.141 4.320 -0.011 0.000 0.216 62 A C 0.390 177.996 177.584 0.036 0.000 1.181 62 A CA 1.398 53.447 52.037 0.019 0.000 0.620 62 A CB 0.244 19.323 19.000 0.131 0.000 0.819 62 A HN -0.444 7.563 8.150 -0.048 0.115 0.442 63 R N -0.447 120.080 120.500 0.043 0.000 2.458 63 R HA -0.222 4.147 4.340 0.048 0.000 0.303 63 R C -1.123 175.188 176.300 0.018 0.000 1.013 63 R CA 1.167 57.290 56.100 0.039 0.000 1.026 63 R CB -0.098 30.227 30.300 0.041 0.000 0.948 63 R HN -0.526 7.772 8.270 0.048 0.000 0.417 64 K N 1.086 121.496 120.400 0.018 0.000 2.527 64 K HA 0.309 4.632 4.320 0.005 0.000 0.260 64 K C -1.277 175.329 176.600 0.010 0.000 0.937 64 K CA -0.614 55.678 56.287 0.009 0.000 0.826 64 K CB 1.426 33.928 32.500 0.004 0.000 1.359 64 K HN -0.105 8.160 8.250 0.024 0.000 0.434 65 S N 2.120 117.823 115.700 0.006 0.000 2.588 65 S HA 0.245 4.719 4.470 0.007 0.000 0.275 65 S C -1.197 173.405 174.600 0.003 0.000 1.130 65 S CA -0.224 57.980 58.200 0.006 0.000 0.855 65 S CB 0.858 64.061 63.200 0.006 0.000 1.116 65 S HN 0.254 8.566 8.310 0.003 0.000 0.472 66 G N 2.198 111.000 108.800 0.003 0.000 2.278 66 G HA2 -0.034 3.927 3.960 0.002 0.000 0.265 66 G HA3 -0.034 3.927 3.960 0.001 0.000 0.265 66 G C -2.688 172.213 174.900 0.002 0.000 1.329 66 G CA 0.037 45.138 45.100 0.002 0.000 1.017 66 G HN 0.038 8.330 8.290 0.004 0.000 0.472 67 P HA 0.055 4.476 4.420 0.002 0.000 0.239 67 P C -0.815 176.486 177.300 0.002 0.000 1.184 67 P CA -0.149 62.952 63.100 0.001 0.000 0.760 67 P CB 0.142 31.843 31.700 0.001 0.000 0.884 68 S N -0.237 115.464 115.700 0.002 0.000 2.558 68 S HA -0.079 4.392 4.470 0.002 0.000 0.288 68 S C -0.130 174.472 174.600 0.003 0.000 1.318 68 S CA 0.231 58.433 58.200 0.002 0.000 1.056 68 S CB 0.802 64.004 63.200 0.003 0.000 0.853 68 S HN -0.485 7.718 8.310 0.002 0.109 0.505 69 S N 2.127 117.829 115.700 0.003 0.000 2.651 69 S HA 0.140 4.613 4.470 0.005 0.000 0.279 69 S C -0.774 173.829 174.600 0.004 0.000 1.148 69 S CA -0.380 57.823 58.200 0.004 0.000 0.837 69 S CB 0.867 64.068 63.200 0.003 0.000 1.138 69 S HN 0.393 8.705 8.310 0.003 0.000 0.478 70 G N 0.000 108.803 108.800 0.005 0.000 5.446 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 70 G CA 0.000 45.103 45.100 0.005 0.000 0.502 70 G HN 0.000 8.293 8.290 0.005 0.000 0.925