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 2dil_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAQE YRALYDYTAQ NPDELDLSAG DILEVILEGE DGWWTVERNG DATA SEQUENCE QRGFVPGSYL EKLSGPSSG 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 0.002 0.000 0.000 1 G C 0.000 174.901 174.900 0.002 0.000 0.000 1 G CA 0.000 45.101 45.100 0.002 0.000 0.000 2 S N 2.660 118.362 115.700 0.003 0.000 2.513 2 S HA 0.384 4.855 4.470 0.003 0.000 0.276 2 S C -0.018 174.584 174.600 0.004 0.000 1.254 2 S CA -0.046 58.156 58.200 0.003 0.000 1.053 2 S CB 1.184 64.386 63.200 0.003 0.000 0.958 2 S HN 0.092 8.404 8.310 0.003 0.000 0.491 3 S N 2.547 118.249 115.700 0.004 0.000 3.325 3 S HA 0.153 4.626 4.470 0.005 0.000 0.254 3 S C 0.102 174.705 174.600 0.005 0.000 1.084 3 S CA 0.019 58.221 58.200 0.005 0.000 0.786 3 S CB 1.116 64.319 63.200 0.004 0.000 0.849 3 S HN 0.518 8.830 8.310 0.003 0.000 0.483 4 G N 1.491 110.294 108.800 0.004 0.000 2.568 4 G HA2 -0.088 3.874 3.960 0.004 0.000 0.222 4 G HA3 -0.088 3.875 3.960 0.005 0.000 0.222 4 G C -0.404 174.499 174.900 0.005 0.000 1.321 4 G CA -0.121 44.982 45.100 0.005 0.000 0.893 4 G HN 0.103 8.395 8.290 0.004 0.000 0.569 5 S N 1.078 116.782 115.700 0.006 0.000 2.591 5 S HA -0.011 4.462 4.470 0.005 0.000 0.235 5 S C 0.275 174.880 174.600 0.008 0.000 1.074 5 S CA 0.403 58.607 58.200 0.006 0.000 0.925 5 S CB 0.834 64.037 63.200 0.006 0.000 0.818 5 S HN 0.020 8.334 8.310 0.006 0.000 0.535 6 S N 3.798 119.503 115.700 0.009 0.000 2.552 6 S HA -0.019 4.458 4.470 0.012 0.000 0.289 6 S C -0.113 174.495 174.600 0.013 0.000 1.304 6 S CA -0.022 58.185 58.200 0.011 0.000 1.063 6 S CB 0.712 63.918 63.200 0.010 0.000 0.848 6 S HN -0.358 7.957 8.310 0.008 0.000 0.499 7 G N 1.873 110.683 108.800 0.017 0.000 3.137 7 G HA2 0.190 4.162 3.960 0.019 0.000 0.196 7 G HA3 0.190 4.162 3.960 0.019 0.000 0.196 7 G C -2.228 172.689 174.900 0.028 0.000 1.135 7 G CA -0.741 44.371 45.100 0.020 0.000 0.803 7 G HN 0.059 8.359 8.290 0.017 0.000 0.619 8 A N -0.430 122.412 122.820 0.037 0.000 2.547 8 A HA 0.102 4.454 4.320 0.053 0.000 0.298 8 A C -1.980 175.649 177.584 0.074 0.000 1.062 8 A CA 0.210 52.280 52.037 0.054 0.000 0.748 8 A CB 2.069 21.101 19.000 0.054 0.000 1.288 8 A HN -0.090 8.079 8.150 0.033 0.000 0.396 9 Q N 2.781 122.643 119.800 0.104 0.000 2.318 9 Q HA -0.187 4.203 4.340 0.083 0.000 0.270 9 Q C -0.608 175.526 176.000 0.223 0.000 1.237 9 Q CA -0.314 55.579 55.803 0.150 0.000 0.937 9 Q CB -0.604 28.275 28.738 0.235 0.000 1.375 9 Q HN 0.306 8.660 8.270 0.098 -0.025 0.452 10 E N 2.456 122.725 120.200 0.114 0.000 2.349 10 E HA 0.412 5.057 4.350 0.206 -0.171 0.265 10 E C -0.349 176.307 176.600 0.093 0.000 1.064 10 E CA -1.515 54.967 56.400 0.135 0.000 0.886 10 E CB 1.675 31.407 29.700 0.054 0.000 1.036 10 E HN -0.363 8.024 8.360 0.045 0.000 0.413 11 Y N 0.288 120.623 120.300 0.059 0.000 2.373 11 Y HA 0.379 5.128 4.550 0.045 -0.172 0.336 11 Y C -1.092 174.827 175.900 0.031 0.000 0.979 11 Y CA -0.830 57.303 58.100 0.054 0.000 1.080 11 Y CB 4.139 42.652 38.460 0.088 0.000 1.190 11 Y HN 0.678 9.132 8.280 0.291 0.000 0.446 12 R N 5.605 126.159 120.500 0.089 0.000 2.198 12 R HA 0.487 5.062 4.340 0.062 -0.198 0.339 12 R C -0.510 175.816 176.300 0.044 0.000 1.020 12 R CA -1.949 54.179 56.100 0.047 0.000 0.864 12 R CB 2.103 32.397 30.300 -0.011 0.000 1.105 12 R HN 0.343 8.617 8.270 0.007 0.000 0.463 13 A N 5.750 128.605 122.820 0.058 0.000 2.577 13 A HA -0.201 4.314 4.320 0.081 -0.146 0.233 13 A C -0.495 177.053 177.584 -0.059 0.000 1.076 13 A CA 1.145 53.210 52.037 0.047 0.000 0.767 13 A CB 0.856 19.903 19.000 0.079 0.000 1.017 13 A HN -0.180 8.012 8.150 0.071 0.000 0.511 14 L N -0.551 120.594 121.223 -0.131 0.000 2.547 14 L HA 0.140 4.214 4.340 -0.444 0.000 0.218 14 L C -0.402 175.970 176.870 -0.830 0.000 1.048 14 L CA 0.337 54.862 54.840 -0.524 0.000 0.859 14 L CB 1.407 43.091 42.059 -0.626 0.000 1.128 14 L HN -0.032 8.197 8.230 -0.003 0.000 0.483 15 Y N -3.760 116.577 120.300 0.062 0.000 2.504 15 Y HA 0.012 4.607 4.550 0.076 0.000 0.344 15 Y C -1.238 174.816 175.900 0.256 0.000 1.023 15 Y CA -1.615 56.555 58.100 0.118 0.000 1.020 15 Y CB 2.729 41.211 38.460 0.037 0.000 1.282 15 Y HN -0.796 7.562 8.280 0.129 0.000 0.454 16 D N 1.781 122.381 120.400 0.334 0.000 2.450 16 D HA -0.205 4.723 4.640 0.229 -0.151 0.247 16 D C -1.240 175.261 176.300 0.336 0.000 1.162 16 D CA 1.027 55.185 54.000 0.264 0.000 0.879 16 D CB 0.352 41.250 40.800 0.163 0.000 1.163 16 D HN -0.041 8.501 8.370 0.286 0.000 0.472 17 Y N 7.385 127.759 120.300 0.123 0.000 2.350 17 Y HA 0.225 4.785 4.550 0.016 0.000 0.338 17 Y C -1.761 174.145 175.900 0.010 0.000 0.961 17 Y CA -1.107 57.003 58.100 0.017 0.000 1.100 17 Y CB 3.104 41.488 38.460 -0.126 0.000 1.179 17 Y HN -0.316 8.020 8.280 0.294 0.120 0.454 18 T N 10.581 124.783 114.554 -0.587 0.000 2.762 18 T HA 0.128 4.528 4.350 -0.269 -0.212 0.303 18 T C -1.327 172.954 174.700 -0.698 0.000 0.977 18 T CA -0.427 61.397 62.100 -0.461 0.000 0.961 18 T CB 0.163 68.883 68.868 -0.246 0.000 0.944 18 T HN 0.129 8.027 8.240 -0.569 0.000 0.481 19 A N 7.621 130.181 122.820 -0.434 0.000 2.476 19 A HA -0.163 3.980 4.320 -0.295 0.000 0.275 19 A C 0.037 177.533 177.584 -0.146 0.000 1.133 19 A CA 0.745 52.640 52.037 -0.237 0.000 0.797 19 A CB -0.228 18.754 19.000 -0.029 0.000 1.081 19 A HN -0.340 8.022 8.150 -0.262 -0.370 0.510 20 Q N 3.874 123.605 119.800 -0.115 0.000 2.050 20 Q HA -0.229 4.067 4.340 -0.074 0.000 0.202 20 Q C 0.430 176.414 176.000 -0.027 0.000 0.980 20 Q CA 1.525 57.294 55.803 -0.056 0.000 0.840 20 Q CB 0.333 29.063 28.738 -0.012 0.000 0.898 20 Q HN 0.446 8.645 8.270 -0.118 0.000 0.424 21 N N -1.101 117.594 118.700 -0.009 0.000 2.508 21 N HA 0.354 5.087 4.740 -0.012 0.000 0.285 21 N C -1.351 174.149 175.510 -0.017 0.000 1.144 21 N CA -2.113 50.930 53.050 -0.011 0.000 0.978 21 N CB 0.024 38.505 38.487 -0.011 0.000 1.180 21 N HN -0.201 8.184 8.380 0.008 0.000 0.484 22 P HA 0.096 4.501 4.420 -0.025 0.000 0.239 22 P C -1.218 176.065 177.300 -0.028 0.000 1.184 22 P CA 1.073 64.159 63.100 -0.023 0.000 0.760 22 P CB 0.378 32.067 31.700 -0.020 0.000 0.884 23 D N -2.039 118.347 120.400 -0.023 0.000 2.269 23 D HA -0.079 4.536 4.640 -0.043 0.000 0.220 23 D C -0.090 176.178 176.300 -0.053 0.000 0.962 23 D CA 1.894 55.879 54.000 -0.024 0.000 0.884 23 D CB 0.416 41.231 40.800 0.026 0.000 1.023 23 D HN -0.004 8.248 8.370 -0.018 0.108 0.484 24 E N -2.750 117.444 120.200 -0.011 0.000 2.392 24 E HA -0.050 4.465 4.350 0.014 -0.157 0.256 24 E C -0.470 176.150 176.600 0.033 0.000 1.145 24 E CA -0.160 56.261 56.400 0.035 0.000 0.929 24 E CB 0.491 30.275 29.700 0.140 0.000 0.998 24 E HN -0.649 7.707 8.360 -0.007 0.000 0.442 25 L N 1.414 122.688 121.223 0.084 0.000 2.334 25 L HA 0.127 4.482 4.340 0.025 0.000 0.276 25 L C -0.949 176.013 176.870 0.153 0.000 1.014 25 L CA -1.137 53.745 54.840 0.069 0.000 0.815 25 L CB 2.548 44.626 42.059 0.031 0.000 1.268 25 L HN -0.191 8.121 8.230 0.137 0.000 0.428 26 D N 2.232 122.686 120.400 0.090 0.000 2.317 26 D HA 0.066 4.926 4.640 0.122 -0.146 0.252 26 D C -0.708 175.673 176.300 0.136 0.000 1.174 26 D CA 0.668 54.725 54.000 0.096 0.000 0.866 26 D CB 0.344 41.154 40.800 0.018 0.000 1.127 26 D HN -0.000 8.398 8.370 0.047 0.000 0.467 27 L N 2.612 123.964 121.223 0.216 0.000 2.448 27 L HA 0.236 4.662 4.340 0.143 0.000 0.258 27 L C -0.492 176.475 176.870 0.161 0.000 1.104 27 L CA -0.290 54.663 54.840 0.188 0.000 0.800 27 L CB 1.655 43.850 42.059 0.228 0.000 1.241 27 L HN -0.432 7.989 8.230 0.318 0.000 0.472 28 S N -2.308 113.472 115.700 0.134 0.000 2.590 28 S HA 0.052 4.687 4.470 0.127 -0.088 0.286 28 S C -1.662 172.979 174.600 0.068 0.000 1.147 28 S CA -0.312 57.950 58.200 0.103 0.000 0.963 28 S CB 1.589 64.834 63.200 0.074 0.000 1.124 28 S HN 0.085 8.471 8.310 0.127 0.000 0.458 29 A N 7.585 130.432 122.820 0.045 0.000 2.558 29 A HA -0.241 4.126 4.320 -0.043 -0.072 0.262 29 A C 0.697 178.276 177.584 -0.008 0.000 1.049 29 A CA 1.938 53.963 52.037 -0.019 0.000 0.804 29 A CB -1.275 17.685 19.000 -0.066 0.000 0.957 29 A HN 0.462 8.655 8.150 0.070 0.000 0.520 30 G N 5.855 114.650 108.800 -0.007 0.000 2.436 30 G HA2 -0.217 3.736 3.960 -0.010 0.000 0.204 30 G HA3 -0.217 3.743 3.960 0.001 0.000 0.204 30 G C 0.016 174.927 174.900 0.019 0.000 1.026 30 G CA -0.347 44.753 45.100 0.000 0.000 0.658 30 G HN -0.220 8.063 8.290 -0.011 0.000 0.499 31 D N 3.524 123.944 120.400 0.034 0.000 2.533 31 D HA -0.078 4.584 4.640 0.037 0.000 0.236 31 D C -0.435 175.899 176.300 0.055 0.000 1.137 31 D CA 1.468 55.495 54.000 0.045 0.000 0.867 31 D CB 0.441 41.276 40.800 0.058 0.000 1.170 31 D HN 0.146 8.367 8.370 0.036 0.170 0.474 32 I N 1.781 122.382 120.570 0.052 0.000 2.304 32 I HA 0.078 4.431 4.170 0.074 -0.138 0.291 32 I C -0.529 175.635 176.117 0.079 0.000 1.018 32 I CA -1.669 59.669 61.300 0.064 0.000 1.260 32 I CB -0.921 37.106 38.000 0.046 0.000 1.390 32 I HN -0.065 8.171 8.210 0.043 0.000 0.475 33 L N 5.089 126.381 121.223 0.115 0.000 2.277 33 L HA 0.497 4.890 4.340 0.087 0.000 0.254 33 L C -1.798 175.168 176.870 0.160 0.000 1.044 33 L CA -1.416 53.495 54.840 0.117 0.000 0.842 33 L CB 3.880 46.007 42.059 0.113 0.000 1.422 33 L HN 0.185 8.501 8.230 0.143 0.000 0.422 34 E N -0.596 119.683 120.200 0.131 0.000 2.266 34 E HA 0.568 5.217 4.350 0.227 -0.164 0.268 34 E C -1.322 175.343 176.600 0.108 0.000 0.879 34 E CA -2.324 54.165 56.400 0.148 0.000 0.762 34 E CB 3.496 33.257 29.700 0.102 0.000 1.199 34 E HN -0.188 8.230 8.360 0.097 0.000 0.422 35 V N 6.837 126.815 119.914 0.106 0.000 2.368 35 V HA -0.046 4.233 4.120 0.034 -0.139 0.266 35 V C -0.672 175.422 176.094 0.000 0.000 1.045 35 V CA 0.641 62.951 62.300 0.016 0.000 0.899 35 V CB 0.150 31.913 31.823 -0.099 0.000 1.006 35 V HN -0.326 7.982 8.190 0.198 0.000 0.470 36 I N 8.058 128.624 120.570 -0.006 0.000 2.296 36 I HA -0.137 4.031 4.170 -0.003 0.000 0.242 36 I C 0.169 176.246 176.117 -0.067 0.000 1.087 36 I CA 2.040 63.331 61.300 -0.015 0.000 1.393 36 I CB 0.631 38.636 38.000 0.009 0.000 1.093 36 I HN 0.549 8.768 8.210 0.015 0.000 0.421 37 L N -2.626 118.528 121.223 -0.115 0.000 2.376 37 L HA 0.379 4.603 4.340 -0.193 0.000 0.258 37 L C -2.095 174.511 176.870 -0.439 0.000 1.013 37 L CA -0.943 53.778 54.840 -0.198 0.000 0.822 37 L CB 3.848 45.842 42.059 -0.108 0.000 1.388 37 L HN -0.760 7.422 8.230 -0.080 0.000 0.413 38 E N 0.365 120.238 120.200 -0.545 0.000 2.145 38 E HA 0.243 3.577 4.350 -1.693 0.000 0.270 38 E C -0.748 175.538 176.600 -0.523 0.000 0.906 38 E CA -1.419 54.405 56.400 -0.961 0.000 0.761 38 E CB 1.829 31.006 29.700 -0.872 0.000 1.116 38 E HN 0.180 8.319 8.360 -0.368 0.000 0.408 39 G N 2.555 111.078 108.800 -0.461 0.000 2.395 39 G HA2 0.210 4.121 3.960 -0.082 0.000 0.283 39 G HA3 0.210 4.354 3.960 0.056 -0.151 0.283 39 G C -0.109 174.807 174.900 0.027 0.000 1.178 39 G CA -0.629 44.424 45.100 -0.079 0.000 0.837 39 G HN 0.262 8.051 8.290 -0.835 0.000 0.518 40 E N 1.276 121.491 120.200 0.024 0.000 2.285 40 E HA -0.248 4.135 4.350 0.054 0.000 0.194 40 E C 0.064 176.699 176.600 0.059 0.000 0.997 40 E CA 2.236 58.662 56.400 0.043 0.000 0.845 40 E CB -0.216 29.494 29.700 0.017 0.000 0.782 40 E HN 0.250 8.613 8.360 0.005 0.000 0.491 41 D N -0.867 119.572 120.400 0.064 0.000 2.216 41 D HA 0.009 4.661 4.640 0.020 0.000 0.208 41 D C 0.781 177.078 176.300 -0.005 0.000 0.960 41 D CA 0.802 54.824 54.000 0.036 0.000 0.861 41 D CB 0.316 41.149 40.800 0.056 0.000 0.985 41 D HN -0.073 8.306 8.370 0.074 0.036 0.493 42 G N -1.301 107.535 108.800 0.060 0.000 3.382 42 G HA2 -0.215 3.815 3.960 0.116 0.000 0.214 42 G HA3 -0.215 3.620 3.960 -0.209 0.000 0.214 42 G C -1.301 173.663 174.900 0.106 0.000 1.025 42 G CA -0.378 44.724 45.100 0.002 0.000 0.869 42 G HN -0.271 8.107 8.290 0.146 0.000 0.458 43 W N 1.953 123.355 121.300 0.170 0.000 2.724 43 W HA -0.099 4.646 4.660 0.141 0.000 0.347 43 W C -0.812 175.883 176.519 0.293 0.000 1.338 43 W CA -0.489 56.951 57.345 0.158 0.000 1.450 43 W CB -0.107 29.358 29.460 0.008 0.000 1.534 43 W HN -0.271 7.975 8.180 0.110 0.000 0.508 44 W N 4.850 126.311 121.300 0.269 0.000 2.381 44 W HA 0.176 4.909 4.660 0.122 0.000 0.329 44 W C -0.160 176.507 176.519 0.247 0.000 1.157 44 W CA -1.522 55.919 57.345 0.161 0.000 1.240 44 W CB 1.400 30.881 29.460 0.034 0.000 1.199 44 W HN 0.793 9.272 8.180 0.677 0.107 0.579 45 T N 5.438 120.185 114.554 0.321 0.000 2.743 45 T HA 0.420 5.168 4.350 0.424 -0.144 0.292 45 T C -1.261 173.530 174.700 0.152 0.000 0.972 45 T CA 0.399 62.674 62.100 0.291 0.000 0.967 45 T CB 0.599 69.613 68.868 0.243 0.000 0.926 45 T HN 0.052 8.370 8.240 0.131 0.000 0.459 46 V N 2.596 122.575 119.914 0.109 0.000 2.962 46 V HA 1.124 5.469 4.120 0.064 -0.187 0.313 46 V C -2.523 173.576 176.094 0.008 0.000 1.099 46 V CA -3.644 58.696 62.300 0.067 0.000 0.971 46 V CB 3.705 35.585 31.823 0.095 0.000 1.028 46 V HN -0.259 7.988 8.190 0.096 0.000 0.430 47 E N 2.435 122.645 120.200 0.016 0.000 2.244 47 E HA 0.715 5.181 4.350 -0.037 -0.139 0.266 47 E C -1.899 174.709 176.600 0.013 0.000 0.914 47 E CA -2.068 54.329 56.400 -0.006 0.000 0.794 47 E CB 3.816 33.512 29.700 -0.006 0.000 1.210 47 E HN -0.218 8.165 8.360 0.037 0.000 0.414 48 R N 3.827 124.328 120.500 0.001 0.000 2.531 48 R HA 0.355 4.709 4.340 0.023 0.000 0.293 48 R C -1.093 175.210 176.300 0.004 0.000 1.124 48 R CA 0.047 56.155 56.100 0.012 0.000 0.945 48 R CB 2.318 32.630 30.300 0.019 0.000 1.195 48 R HN 0.795 8.946 8.270 -0.017 0.109 0.433 49 N N 5.065 123.770 118.700 0.008 0.000 2.758 49 N HA -0.234 4.510 4.740 0.006 0.000 0.248 49 N C 0.082 175.590 175.510 -0.004 0.000 1.076 49 N CA 0.462 53.514 53.050 0.004 0.000 0.696 49 N CB -0.974 37.515 38.487 0.003 0.000 0.979 49 N HN 0.842 9.230 8.380 0.014 0.000 0.550 50 G N -5.049 103.748 108.800 -0.005 0.000 2.320 50 G HA2 -0.556 3.398 3.960 -0.009 0.000 0.242 50 G HA3 -0.556 3.397 3.960 -0.010 0.000 0.242 50 G C -0.349 174.536 174.900 -0.024 0.000 1.033 50 G CA 0.189 45.282 45.100 -0.012 0.000 0.620 50 G HN 0.243 8.523 8.290 -0.001 0.009 0.517 51 Q N 1.800 121.583 119.800 -0.028 0.000 2.352 51 Q HA 0.003 4.313 4.340 -0.050 0.000 0.260 51 Q C -0.556 175.402 176.000 -0.071 0.000 0.976 51 Q CA -0.014 55.761 55.803 -0.047 0.000 0.881 51 Q CB 0.980 29.694 28.738 -0.040 0.000 1.235 51 Q HN -0.464 7.676 8.270 -0.019 0.119 0.419 52 R N 2.372 122.803 120.500 -0.114 0.000 2.664 52 R HA 0.328 4.579 4.340 -0.148 0.000 0.286 52 R C -0.701 175.411 176.300 -0.313 0.000 0.967 52 R CA -1.181 54.806 56.100 -0.188 0.000 0.933 52 R CB 2.963 33.148 30.300 -0.192 0.000 1.146 52 R HN 0.261 8.465 8.270 -0.109 0.000 0.468 53 G N 1.123 109.662 108.800 -0.435 0.000 2.663 53 G HA2 0.367 4.025 3.960 -0.726 0.000 0.299 53 G HA3 0.367 4.162 3.960 -0.276 0.000 0.299 53 G C -2.782 171.688 174.900 -0.718 0.000 1.372 53 G CA -0.107 44.654 45.100 -0.565 0.000 0.781 53 G HN -0.128 7.951 8.290 -0.353 0.000 0.491 54 F N -1.612 118.347 119.950 0.015 0.000 2.536 54 F HA 0.834 5.617 4.527 0.124 -0.181 0.322 54 F C -0.346 175.584 175.800 0.218 0.000 1.144 54 F CA -1.789 56.245 58.000 0.055 0.000 0.924 54 F CB 3.264 42.161 39.000 -0.172 0.000 1.181 54 F HN -0.243 7.969 8.300 -0.146 0.000 0.438 55 V N -2.764 117.461 119.914 0.519 0.000 3.049 55 V HA 0.659 5.098 4.120 0.531 0.000 0.309 55 V C -2.503 173.729 176.094 0.231 0.000 1.148 55 V CA -4.403 58.120 62.300 0.371 0.000 0.990 55 V CB 3.364 35.261 31.823 0.124 0.000 1.039 55 V HN 0.719 9.212 8.190 0.505 0.000 0.430 56 P HA 0.229 4.719 4.420 -0.288 -0.244 0.271 56 P C 1.157 178.252 177.300 -0.342 0.000 1.220 56 P CA -0.553 62.346 63.100 -0.333 0.000 0.768 56 P CB 0.385 31.773 31.700 -0.520 0.000 0.848 57 G N 3.314 111.686 108.800 -0.713 0.000 2.442 57 G HA2 -0.430 2.854 3.960 -1.127 0.000 0.219 57 G HA3 -0.430 2.328 3.960 -2.003 0.000 0.219 57 G C 1.066 175.641 174.900 -0.542 0.000 1.141 57 G CA 1.685 46.087 45.100 -1.164 0.000 0.763 57 G HN 0.025 7.882 8.290 -0.721 0.000 0.554 58 S N -0.100 115.409 115.700 -0.318 0.000 2.428 58 S HA -0.288 4.066 4.470 -0.194 0.000 0.240 58 S C 0.450 174.987 174.600 -0.105 0.000 1.036 58 S CA 2.776 60.878 58.200 -0.164 0.000 1.009 58 S CB -0.100 63.041 63.200 -0.099 0.000 0.803 58 S HN 0.109 8.202 8.310 -0.341 0.013 0.486 59 Y N -1.564 118.634 120.300 -0.170 0.000 2.718 59 Y HA 0.089 4.729 4.550 0.151 0.000 0.322 59 Y C -1.221 174.649 175.900 -0.050 0.000 1.122 59 Y CA -0.204 57.881 58.100 -0.024 0.000 1.348 59 Y CB -0.332 38.093 38.460 -0.059 0.000 1.174 59 Y HN -0.636 7.594 8.280 0.167 0.151 0.523 60 L N -2.827 118.395 121.223 -0.001 0.000 2.359 60 L HA 0.288 4.686 4.340 0.097 0.000 0.256 60 L C -2.057 174.873 176.870 0.099 0.000 1.026 60 L CA -1.166 53.701 54.840 0.046 0.000 0.828 60 L CB 3.304 45.317 42.059 -0.077 0.000 1.406 60 L HN -0.228 7.797 8.230 -0.074 0.160 0.413 61 E N 0.554 120.895 120.200 0.235 0.000 2.307 61 E HA 0.116 4.507 4.350 0.068 0.000 0.280 61 E C -1.915 174.578 176.600 -0.178 0.000 0.900 61 E CA -1.086 55.354 56.400 0.066 0.000 0.790 61 E CB 2.772 32.452 29.700 -0.033 0.000 1.261 61 E HN 0.009 8.582 8.360 0.356 0.000 0.405 62 K N 7.726 127.861 120.400 -0.442 0.000 2.349 62 K HA -0.033 3.427 4.320 -1.666 -0.140 0.289 62 K C -0.226 176.140 176.600 -0.391 0.000 1.064 62 K CA 0.204 55.968 56.287 -0.872 0.000 0.947 62 K CB 0.371 32.512 32.500 -0.599 0.000 1.007 62 K HN 0.441 8.590 8.250 -0.169 0.000 0.478 63 L N 8.073 129.092 121.223 -0.339 0.000 2.325 63 L HA 0.060 4.317 4.340 -0.139 0.000 0.284 63 L C -0.762 176.030 176.870 -0.130 0.000 1.089 63 L CA 0.211 54.949 54.840 -0.170 0.000 0.836 63 L CB -0.197 41.793 42.059 -0.115 0.000 1.184 63 L HN -0.279 7.688 8.230 -0.438 0.000 0.444 64 S N 4.486 120.129 115.700 -0.095 0.000 2.454 64 S HA 0.273 4.705 4.470 -0.063 0.000 0.306 64 S C -0.471 174.103 174.600 -0.044 0.000 1.100 64 S CA -0.332 57.830 58.200 -0.064 0.000 1.087 64 S CB 1.590 64.757 63.200 -0.055 0.000 1.019 64 S HN 0.201 8.457 8.310 -0.091 0.000 0.480 65 G N 4.941 113.721 108.800 -0.033 0.000 2.599 65 G HA2 -0.043 3.906 3.960 -0.020 0.000 0.440 65 G HA3 -0.043 3.902 3.960 -0.025 0.000 0.440 65 G C -1.940 172.947 174.900 -0.021 0.000 1.018 65 G CA -0.789 44.296 45.100 -0.024 0.000 1.311 65 G HN 0.193 8.463 8.290 -0.032 0.000 0.604 66 P HA 0.059 4.472 4.420 -0.013 0.000 0.234 66 P C -1.158 176.136 177.300 -0.009 0.000 1.167 66 P CA 0.029 63.122 63.100 -0.012 0.000 0.763 66 P CB 0.666 32.361 31.700 -0.008 0.000 0.835 67 S N -1.463 114.231 115.700 -0.010 0.000 2.595 67 S HA 0.102 4.568 4.470 -0.007 0.000 0.281 67 S C -0.797 173.797 174.600 -0.010 0.000 1.117 67 S CA -0.718 57.477 58.200 -0.008 0.000 0.873 67 S CB 1.041 64.237 63.200 -0.006 0.000 1.108 67 S HN -0.675 7.543 8.310 -0.012 0.086 0.477 68 S N 1.526 117.221 115.700 -0.008 0.000 3.682 68 S HA -0.181 4.284 4.470 -0.008 0.000 0.354 68 S C -1.019 173.575 174.600 -0.011 0.000 1.034 68 S CA 0.934 59.128 58.200 -0.009 0.000 1.084 68 S CB -0.751 62.444 63.200 -0.009 0.000 0.903 68 S HN 0.449 8.755 8.310 -0.007 0.000 0.470 69 G N 0.000 108.793 108.800 -0.011 0.000 5.446 69 G HA2 0.000 nan 3.960 nan 0.000 0.244 69 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 69 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 69 G HN 0.000 8.284 8.290 -0.010 0.000 0.925