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 1x2p_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEEF VAIADYAATD ETQLSFLRGE KILILRQTTA DWWWGERAGC DATA SEQUENCE CGYIPANHVG KHSGPSSG 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 3.966 3.960 0.009 0.000 0.244 1 G C 0.000 174.907 174.900 0.011 0.000 0.946 1 G CA 0.000 45.106 45.100 0.010 0.000 0.502 2 S N 1.249 116.956 115.700 0.012 0.000 2.496 2 S HA 0.221 4.700 4.470 0.015 0.000 0.221 2 S C -1.101 173.507 174.600 0.014 0.000 1.260 2 S CA -0.062 58.146 58.200 0.014 0.000 1.181 2 S CB 0.903 64.111 63.200 0.014 0.000 1.136 2 S HN -0.100 8.217 8.310 0.011 0.000 0.467 3 S N 3.192 118.900 115.700 0.014 0.000 2.525 3 S HA 0.157 4.635 4.470 0.013 0.000 0.290 3 S C 0.563 175.173 174.600 0.017 0.000 1.152 3 S CA -0.245 57.963 58.200 0.014 0.000 1.072 3 S CB 1.254 64.461 63.200 0.012 0.000 1.027 3 S HN -0.244 8.075 8.310 0.014 0.000 0.500 4 G N 0.988 109.798 108.800 0.018 0.000 2.476 4 G HA2 0.047 4.021 3.960 0.024 0.000 0.269 4 G HA3 0.047 4.020 3.960 0.021 0.000 0.269 4 G C -0.329 174.583 174.900 0.020 0.000 1.195 4 G CA -0.462 44.651 45.100 0.021 0.000 0.843 4 G HN 0.101 8.400 8.290 0.016 0.000 0.545 5 S N 0.651 116.365 115.700 0.024 0.000 2.399 5 S HA 0.005 4.485 4.470 0.017 0.000 0.215 5 S C -1.049 173.565 174.600 0.022 0.000 1.456 5 S CA -0.084 58.128 58.200 0.021 0.000 1.199 5 S CB 0.342 63.554 63.200 0.020 0.000 1.063 5 S HN 0.082 8.409 8.310 0.029 0.000 0.476 6 S N 1.263 116.975 115.700 0.020 0.000 3.232 6 S HA -0.184 4.298 4.470 0.018 0.000 0.706 6 S C -1.560 173.056 174.600 0.027 0.000 0.765 6 S CA 0.519 58.731 58.200 0.019 0.000 1.402 6 S CB 0.463 63.670 63.200 0.012 0.000 1.062 6 S HN 0.258 8.579 8.310 0.018 0.000 0.744 7 G N 0.886 109.705 108.800 0.032 0.000 2.608 7 G HA2 0.115 4.095 3.960 0.034 0.000 0.291 7 G HA3 0.115 4.100 3.960 0.042 0.000 0.291 7 G C -2.461 172.478 174.900 0.064 0.000 1.425 7 G CA -0.148 44.976 45.100 0.041 0.000 0.787 7 G HN -0.362 7.948 8.290 0.033 0.000 0.484 8 E N 0.171 120.426 120.200 0.090 0.000 2.155 8 E HA 0.175 4.633 4.350 0.180 0.000 0.264 8 E C -1.017 175.767 176.600 0.306 0.000 0.886 8 E CA -1.420 55.104 56.400 0.207 0.000 0.752 8 E CB 1.721 31.569 29.700 0.246 0.000 1.133 8 E HN 0.187 8.479 8.360 0.061 0.104 0.414 9 E N 6.041 126.388 120.200 0.243 0.000 2.223 9 E HA 0.188 4.785 4.350 0.175 -0.141 0.282 9 E C -1.050 175.674 176.600 0.207 0.000 1.046 9 E CA 0.414 56.925 56.400 0.185 0.000 0.857 9 E CB 1.121 30.861 29.700 0.067 0.000 1.055 9 E HN 0.572 9.032 8.360 0.167 0.000 0.409 10 F N 3.289 123.211 119.950 -0.047 0.000 2.640 10 F HA 0.248 4.725 4.527 -0.084 0.000 0.324 10 F C -1.627 174.106 175.800 -0.113 0.000 1.077 10 F CA -1.094 56.859 58.000 -0.079 0.000 0.965 10 F CB 4.984 43.950 39.000 -0.057 0.000 1.351 10 F HN 0.849 9.194 8.300 0.262 0.112 0.487 11 V N -0.287 119.649 119.914 0.036 0.000 2.604 11 V HA 0.570 4.905 4.120 -0.031 -0.233 0.305 11 V C -1.456 174.634 176.094 -0.008 0.000 1.043 11 V CA -2.328 59.963 62.300 -0.015 0.000 0.888 11 V CB 4.558 36.363 31.823 -0.029 0.000 0.995 11 V HN -0.257 7.941 8.190 0.013 0.000 0.429 12 A N 6.337 129.144 122.820 -0.021 0.000 2.444 12 A HA 0.264 4.759 4.320 0.041 -0.151 0.273 12 A C 1.229 178.884 177.584 0.118 0.000 1.136 12 A CA -0.419 51.666 52.037 0.080 0.000 0.799 12 A CB 0.070 19.249 19.000 0.298 0.000 1.081 12 A HN 0.038 8.172 8.150 -0.028 0.000 0.509 13 I N -2.369 118.262 120.570 0.101 0.000 3.176 13 I HA -0.172 4.023 4.170 0.041 0.000 0.275 13 I C -0.911 175.259 176.117 0.088 0.000 1.298 13 I CA 0.935 62.270 61.300 0.058 0.000 1.445 13 I CB -0.238 37.763 38.000 0.003 0.000 1.075 13 I HN 0.884 9.033 8.210 0.095 0.118 0.482 14 A N -3.126 119.805 122.820 0.185 0.000 2.583 14 A HA 0.093 4.497 4.320 0.140 0.000 0.298 14 A C -2.260 175.506 177.584 0.304 0.000 1.055 14 A CA -0.927 51.232 52.037 0.203 0.000 0.714 14 A CB 1.839 20.930 19.000 0.152 0.000 1.277 14 A HN -0.850 7.389 8.150 0.265 0.069 0.406 15 D N 0.385 120.899 120.400 0.191 0.000 2.488 15 D HA -0.285 4.609 4.640 0.171 -0.151 0.238 15 D C -1.532 174.799 176.300 0.052 0.000 1.138 15 D CA 0.796 54.868 54.000 0.120 0.000 0.873 15 D CB 0.201 41.029 40.800 0.047 0.000 1.183 15 D HN -0.014 8.438 8.370 0.138 0.000 0.458 16 Y N 4.137 124.209 120.300 -0.379 0.000 2.602 16 Y HA 0.072 4.349 4.550 -0.454 0.000 0.342 16 Y C -2.339 173.237 175.900 -0.540 0.000 1.029 16 Y CA -1.069 56.648 58.100 -0.639 0.000 1.080 16 Y CB 3.885 41.618 38.460 -1.212 0.000 1.284 16 Y HN -0.130 7.984 8.280 -0.277 0.000 0.485 17 A N 3.225 125.171 122.820 -1.456 0.000 2.375 17 A HA 0.366 4.202 4.320 -0.806 0.000 0.291 17 A C -2.194 174.578 177.584 -1.353 0.000 1.160 17 A CA -1.329 50.069 52.037 -1.063 0.000 0.747 17 A CB 1.545 20.228 19.000 -0.530 0.000 1.170 17 A HN 0.413 7.525 8.150 -1.730 0.000 0.458 18 A N 4.190 126.447 122.820 -0.939 0.000 2.566 18 A HA -0.137 4.007 4.320 -0.293 0.000 0.245 18 A C 0.193 177.633 177.584 -0.240 0.000 1.056 18 A CA 0.649 52.444 52.037 -0.404 0.000 0.757 18 A CB 0.024 18.966 19.000 -0.097 0.000 0.979 18 A HN 0.096 7.832 8.150 -0.691 0.000 0.508 19 T N 4.435 118.941 114.554 -0.080 0.000 3.054 19 T HA -0.034 4.265 4.350 -0.085 0.000 0.259 19 T C -0.082 174.624 174.700 0.010 0.000 1.092 19 T CA 2.363 64.445 62.100 -0.030 0.000 1.121 19 T CB 0.646 69.538 68.868 0.040 0.000 0.912 19 T HN 0.188 8.644 8.240 0.061 -0.180 0.489 20 D N -0.777 119.653 120.400 0.049 0.000 2.525 20 D HA 0.217 4.871 4.640 0.023 0.000 0.249 20 D C -0.431 175.893 176.300 0.039 0.000 1.072 20 D CA -1.151 52.875 54.000 0.044 0.000 1.067 20 D CB 2.468 43.303 40.800 0.059 0.000 1.282 20 D HN -0.729 7.865 8.370 0.090 -0.171 0.587 21 E N -1.395 118.826 120.200 0.035 0.000 2.403 21 E HA -0.014 4.352 4.350 0.025 0.000 0.188 21 E C -0.677 175.960 176.600 0.063 0.000 1.056 21 E CA 1.332 57.753 56.400 0.036 0.000 0.892 21 E CB -0.640 29.075 29.700 0.025 0.000 1.049 21 E HN 0.283 8.660 8.360 0.029 0.000 0.465 22 T N -5.697 108.911 114.554 0.090 0.000 3.170 22 T HA 0.228 4.658 4.350 0.134 0.000 0.288 22 T C -1.256 173.562 174.700 0.197 0.000 0.992 22 T CA -1.139 61.045 62.100 0.139 0.000 0.909 22 T CB 0.948 69.892 68.868 0.126 0.000 1.133 22 T HN -0.339 7.857 8.240 0.089 0.097 0.530 23 Q N 0.305 120.211 119.800 0.177 0.000 2.359 23 Q HA 0.940 5.697 4.340 0.302 -0.237 0.275 23 Q C -0.762 175.336 176.000 0.162 0.000 1.082 23 Q CA -1.808 54.143 55.803 0.247 0.000 0.849 23 Q CB 4.132 33.080 28.738 0.350 0.000 1.377 23 Q HN -0.787 7.507 8.270 0.127 0.052 0.452 24 L N 0.772 122.122 121.223 0.212 0.000 2.317 24 L HA 0.239 4.636 4.340 0.095 0.000 0.281 24 L C -1.051 175.907 176.870 0.147 0.000 1.024 24 L CA -0.870 54.076 54.840 0.177 0.000 0.810 24 L CB 1.664 43.838 42.059 0.193 0.000 1.240 24 L HN -0.227 8.177 8.230 0.290 0.000 0.427 25 S N 2.452 118.157 115.700 0.007 0.000 2.449 25 S HA 0.282 4.454 4.470 -0.496 0.000 0.310 25 S C -1.553 173.002 174.600 -0.075 0.000 1.096 25 S CA -0.901 57.155 58.200 -0.240 0.000 1.095 25 S CB 1.229 64.279 63.200 -0.250 0.000 1.007 25 S HN 0.215 8.546 8.310 0.034 0.000 0.474 26 F N -0.228 119.754 119.950 0.053 0.000 2.726 26 F HA 0.339 4.968 4.527 0.019 -0.091 0.324 26 F C -2.693 173.129 175.800 0.037 0.000 1.140 26 F CA -2.040 55.983 58.000 0.038 0.000 0.964 26 F CB 1.767 40.796 39.000 0.049 0.000 1.399 26 F HN 0.147 7.756 8.300 -1.151 0.000 0.491 27 L N -1.324 120.075 121.223 0.293 0.000 2.346 27 L HA 0.451 4.877 4.340 0.143 0.000 0.274 27 L C -1.303 175.699 176.870 0.220 0.000 1.007 27 L CA -2.104 52.848 54.840 0.186 0.000 0.818 27 L CB 3.735 45.852 42.059 0.097 0.000 1.284 27 L HN 0.094 8.679 8.230 0.295 -0.178 0.424 28 R N 5.883 126.493 120.500 0.184 0.000 2.486 28 R HA -0.596 3.940 4.340 0.194 -0.080 0.304 28 R C 0.365 176.725 176.300 0.100 0.000 0.913 28 R CA 2.060 58.250 56.100 0.150 0.000 1.124 28 R CB -0.611 29.753 30.300 0.107 0.000 0.891 28 R HN 0.556 8.974 8.270 0.155 -0.055 0.410 29 G N 6.838 115.686 108.800 0.080 0.000 2.313 29 G HA2 -0.463 3.513 3.960 0.028 0.000 0.215 29 G HA3 -0.463 3.522 3.960 0.043 0.000 0.215 29 G C -0.569 174.353 174.900 0.036 0.000 1.023 29 G CA -0.518 44.609 45.100 0.044 0.000 0.626 29 G HN 0.423 8.748 8.290 0.083 0.015 0.503 30 E N 2.126 122.363 120.200 0.062 0.000 2.608 30 E HA -0.230 4.147 4.350 0.045 0.000 0.259 30 E C -0.348 176.245 176.600 -0.011 0.000 0.951 30 E CA 0.900 57.329 56.400 0.048 0.000 0.945 30 E CB 0.523 30.292 29.700 0.116 0.000 0.916 30 E HN 0.274 8.499 8.360 0.103 0.197 0.477 31 K N 4.690 125.088 120.400 -0.004 0.000 2.228 31 K HA 0.149 4.658 4.320 -0.013 -0.196 0.284 31 K C -0.430 176.149 176.600 -0.035 0.000 1.088 31 K CA -0.507 55.773 56.287 -0.012 0.000 0.941 31 K CB -0.811 31.692 32.500 0.004 0.000 1.158 31 K HN 0.277 8.534 8.250 0.011 0.000 0.438 32 I N 4.224 124.746 120.570 -0.080 0.000 2.365 32 I HA -0.004 4.093 4.170 -0.123 0.000 0.291 32 I C -1.500 174.603 176.117 -0.024 0.000 1.004 32 I CA -2.440 58.777 61.300 -0.138 0.000 1.311 32 I CB 0.433 38.188 38.000 -0.407 0.000 1.401 32 I HN 0.835 8.896 8.210 -0.074 0.105 0.491 33 L N 7.815 129.017 121.223 -0.035 0.000 2.257 33 L HA 0.402 4.957 4.340 0.059 -0.180 0.290 33 L C -0.877 175.974 176.870 -0.032 0.000 1.044 33 L CA -1.537 53.304 54.840 0.003 0.000 0.810 33 L CB 0.629 42.688 42.059 -0.000 0.000 1.193 33 L HN 0.468 8.662 8.230 -0.060 0.000 0.425 34 I N 7.463 128.026 120.570 -0.012 0.000 2.206 34 I HA -0.018 4.112 4.170 -0.066 0.000 0.292 34 I C -0.028 176.067 176.117 -0.036 0.000 1.156 34 I CA -2.243 59.009 61.300 -0.079 0.000 1.356 34 I CB -3.211 34.628 38.000 -0.269 0.000 1.494 34 I HN 1.019 9.123 8.210 0.061 0.143 0.601 35 L N 4.317 125.554 121.223 0.024 0.000 1.951 35 L HA -0.328 4.056 4.340 0.073 0.000 0.222 35 L C 0.702 177.627 176.870 0.090 0.000 1.078 35 L CA 3.263 58.172 54.840 0.115 0.000 0.778 35 L CB 0.149 42.377 42.059 0.281 0.000 0.893 35 L HN -0.323 7.869 8.230 -0.016 0.029 0.436 36 R N -5.952 114.647 120.500 0.164 0.000 2.854 36 R HA 0.225 4.535 4.340 -0.051 0.000 0.271 36 R C -0.340 175.936 176.300 -0.040 0.000 0.994 36 R CA -0.717 55.399 56.100 0.026 0.000 0.945 36 R CB 2.309 32.605 30.300 -0.006 0.000 1.194 36 R HN -0.437 8.044 8.270 0.350 0.000 0.476 37 Q N 1.001 120.687 119.800 -0.190 0.000 2.274 37 Q HA -0.038 3.972 4.340 -0.551 0.000 0.198 37 Q C 0.912 176.918 176.000 0.011 0.000 0.955 37 Q CA 2.845 58.423 55.803 -0.374 0.000 0.859 37 Q CB 0.559 28.907 28.738 -0.651 0.000 0.956 37 Q HN 0.618 8.783 8.270 -0.175 0.000 0.516 38 T N -1.673 112.894 114.554 0.021 0.000 13.132 38 T HA -0.329 4.055 4.350 0.057 0.000 0.419 38 T C -0.555 174.237 174.700 0.154 0.000 1.442 38 T CA 2.931 65.099 62.100 0.112 0.000 2.366 38 T CB -1.106 67.898 68.868 0.226 0.000 2.813 38 T HN 0.074 8.285 8.240 -0.047 0.000 0.650 39 T N -1.113 113.607 114.554 0.276 0.000 2.930 39 T HA 0.308 4.784 4.350 0.210 0.000 0.290 39 T C -1.209 173.742 174.700 0.419 0.000 1.052 39 T CA -2.253 60.028 62.100 0.302 0.000 1.017 39 T CB 3.058 72.128 68.868 0.336 0.000 1.137 39 T HN -0.135 8.289 8.240 0.385 0.046 0.511 40 A N -0.237 122.784 122.820 0.335 0.000 2.278 40 A HA 0.057 4.764 4.320 0.644 0.000 0.212 40 A C -0.673 177.061 177.584 0.250 0.000 1.213 40 A CA 1.682 53.953 52.037 0.388 0.000 0.840 40 A CB -0.169 18.968 19.000 0.229 0.000 0.866 40 A HN 0.416 8.712 8.150 0.243 0.000 0.489 41 D N -2.700 117.828 120.400 0.213 0.000 2.602 41 D HA 0.110 4.661 4.640 -0.147 0.000 0.284 41 D C -1.945 174.250 176.300 -0.174 0.000 1.065 41 D CA 1.645 55.634 54.000 -0.019 0.000 0.923 41 D CB 2.167 43.023 40.800 0.095 0.000 1.373 41 D HN -0.037 8.446 8.370 0.329 0.085 0.492 42 W N -1.227 120.168 121.300 0.157 0.000 2.532 42 W HA 0.139 4.951 4.660 0.103 -0.090 0.321 42 W C -0.856 175.998 176.519 0.558 0.000 1.037 42 W CA -0.314 57.171 57.345 0.233 0.000 1.220 42 W CB 2.374 31.944 29.460 0.183 0.000 1.361 42 W HN -1.025 7.469 8.180 0.522 0.000 0.468 43 W N 2.026 123.534 121.300 0.347 0.000 2.647 43 W HA 0.798 5.852 4.660 0.239 -0.251 0.353 43 W C -1.079 175.611 176.519 0.286 0.000 1.080 43 W CA -2.886 54.594 57.345 0.226 0.000 1.208 43 W CB 3.313 32.767 29.460 -0.011 0.000 1.396 43 W HN 1.399 9.741 8.180 0.472 0.120 0.573 44 W N 2.066 123.435 121.300 0.116 0.000 2.283 44 W HA 0.341 4.764 4.660 -0.395 0.000 0.317 44 W C -1.992 174.469 176.519 -0.098 0.000 1.042 44 W CA -1.101 56.112 57.345 -0.221 0.000 1.348 44 W CB 2.109 31.315 29.460 -0.424 0.000 1.216 44 W HN 1.253 9.524 8.180 0.355 0.122 0.404 45 G N 5.770 114.287 108.800 -0.471 0.000 2.552 45 G HA2 0.503 4.528 3.960 -0.216 0.000 0.324 45 G HA3 0.503 4.334 3.960 -0.215 0.000 0.324 45 G C -2.986 171.567 174.900 -0.579 0.000 1.217 45 G CA -1.481 43.400 45.100 -0.364 0.000 0.989 45 G HN -0.121 7.874 8.290 -0.490 0.000 0.490 46 E N -1.634 118.389 120.200 -0.295 0.000 2.274 46 E HA 0.268 4.417 4.350 -0.335 0.000 0.269 46 E C -1.491 175.045 176.600 -0.108 0.000 0.891 46 E CA -1.271 54.992 56.400 -0.228 0.000 0.784 46 E CB 3.047 32.672 29.700 -0.126 0.000 1.225 46 E HN -0.308 7.942 8.360 -0.183 0.000 0.412 47 R N 5.460 125.909 120.500 -0.084 0.000 2.524 47 R HA 0.245 4.579 4.340 -0.011 0.000 0.236 47 R C 0.498 176.791 176.300 -0.012 0.000 1.240 47 R CA -1.069 55.017 56.100 -0.023 0.000 1.111 47 R CB 1.504 31.805 30.300 0.003 0.000 1.436 47 R HN -0.680 7.436 8.270 -0.114 0.085 0.573 48 A N 0.433 123.257 122.820 0.005 0.000 2.500 48 A HA -0.151 4.174 4.320 0.008 0.000 0.285 48 A C -0.254 177.334 177.584 0.007 0.000 1.183 48 A CA 0.917 52.959 52.037 0.008 0.000 0.851 48 A CB -1.729 17.279 19.000 0.014 0.000 1.091 48 A HN 0.448 8.608 8.150 0.015 0.000 0.521 49 G N 1.268 110.073 108.800 0.008 0.000 2.186 49 G HA2 -0.390 3.580 3.960 0.016 0.000 0.266 49 G HA3 -0.390 3.579 3.960 0.014 0.000 0.266 49 G C -0.318 174.588 174.900 0.010 0.000 0.982 49 G CA 0.406 45.513 45.100 0.012 0.000 0.670 49 G HN 0.273 8.568 8.290 0.008 0.000 0.533 50 C N -1.260 118.038 119.300 -0.003 0.000 2.486 50 C HA 0.300 4.762 4.460 0.002 0.000 0.348 50 C C -0.905 174.052 174.990 -0.054 0.000 1.203 50 C CA -1.090 57.919 59.018 -0.014 0.000 1.911 50 C CB 2.632 30.364 27.740 -0.015 0.000 2.340 50 C HN -0.515 7.566 8.230 -0.008 0.144 0.511 51 C N 0.113 119.364 119.300 -0.081 0.000 2.620 51 C HA 0.307 4.566 4.460 -0.334 0.000 0.356 51 C C -1.421 173.347 174.990 -0.370 0.000 1.082 51 C CA -1.704 57.181 59.018 -0.222 0.000 1.293 51 C CB 2.492 30.248 27.740 0.026 0.000 1.836 51 C HN 0.157 8.361 8.230 -0.043 0.000 0.453 52 G N 2.691 111.086 108.800 -0.675 0.000 2.788 52 G HA2 0.457 4.229 3.960 -0.314 0.000 0.293 52 G HA3 0.457 4.314 3.960 -0.173 0.000 0.293 52 G C -2.778 171.705 174.900 -0.694 0.000 1.392 52 G CA -0.425 44.382 45.100 -0.489 0.000 0.810 52 G HN -0.417 7.421 8.290 -0.753 0.000 0.508 53 Y N -1.585 118.636 120.300 -0.132 0.000 2.352 53 Y HA 0.250 4.918 4.550 0.069 -0.076 0.326 53 Y C -0.550 175.488 175.900 0.230 0.000 1.166 53 Y CA 0.961 59.145 58.100 0.140 0.000 1.182 53 Y CB 3.364 42.035 38.460 0.352 0.000 1.216 53 Y HN 0.281 8.633 8.280 0.295 0.105 0.474 54 I N -5.524 115.296 120.570 0.417 0.000 2.828 54 I HA 0.632 4.936 4.170 0.223 0.000 0.302 54 I C -2.483 173.669 176.117 0.058 0.000 1.101 54 I CA -3.927 57.509 61.300 0.227 0.000 1.031 54 I CB 2.470 40.555 38.000 0.143 0.000 1.231 54 I HN 1.277 9.636 8.210 0.462 0.128 0.427 55 P HA 0.275 4.212 4.420 -0.970 -0.098 0.276 55 P C -1.228 175.659 177.300 -0.688 0.000 1.261 55 P CA -0.991 61.667 63.100 -0.738 0.000 0.800 55 P CB 0.614 31.812 31.700 -0.837 0.000 1.066 56 A N -1.180 121.135 122.820 -0.842 0.000 2.654 56 A HA 0.268 3.699 4.320 -1.480 0.000 0.345 56 A C -1.516 175.654 177.584 -0.690 0.000 1.368 56 A CA -0.766 50.596 52.037 -1.126 0.000 0.895 56 A CB -0.199 18.018 19.000 -1.306 0.000 1.143 56 A HN 0.027 7.696 8.150 -0.801 0.000 0.490 57 N N 1.943 120.314 118.700 -0.549 0.000 2.488 57 N HA -0.064 4.475 4.740 -0.335 0.000 0.320 57 N C -0.243 175.088 175.510 -0.299 0.000 0.849 57 N CA 1.481 54.306 53.050 -0.376 0.000 1.241 57 N CB 0.529 38.798 38.487 -0.363 0.000 2.389 57 N HN -0.213 7.842 8.380 -0.543 0.000 1.185 58 H N -0.992 117.922 119.070 -0.259 0.000 2.457 58 H HA -0.083 4.434 4.556 -0.066 0.000 0.294 58 H C -0.631 174.667 175.328 -0.049 0.000 1.064 58 H CA 2.798 58.787 56.048 -0.100 0.000 1.330 58 H CB 0.760 30.485 29.762 -0.061 0.000 1.395 58 H HN 0.035 8.208 8.280 -0.177 0.000 0.541 59 V N -8.540 111.336 119.914 -0.062 0.000 2.667 59 V HA 0.719 5.015 4.120 0.010 -0.170 0.308 59 V C -1.144 174.974 176.094 0.041 0.000 1.048 59 V CA -2.014 60.263 62.300 -0.039 0.000 0.928 59 V CB 3.023 34.761 31.823 -0.143 0.000 1.004 59 V HN -0.699 7.349 8.190 -0.199 0.022 0.444 60 G N 0.286 109.211 108.800 0.208 0.000 2.356 60 G HA2 -0.030 4.200 3.960 0.449 0.000 0.281 60 G HA3 -0.030 3.968 3.960 0.063 0.000 0.281 60 G C -2.920 171.912 174.900 -0.113 0.000 1.246 60 G CA 0.308 45.511 45.100 0.172 0.000 0.889 60 G HN 0.055 8.454 8.290 0.182 0.000 0.486 61 K N -4.069 116.217 120.400 -0.189 0.000 1.226 61 K HA -0.356 3.894 4.320 -0.118 0.000 0.750 61 K C -1.686 174.568 176.600 -0.578 0.000 1.872 61 K CA 1.036 57.185 56.287 -0.230 0.000 1.268 61 K CB 0.355 32.791 32.500 -0.106 0.000 2.312 61 K HN 0.127 8.319 8.250 -0.096 0.000 0.456 62 H N -2.741 116.224 119.070 -0.175 0.000 2.977 62 H HA 0.289 4.637 4.556 -0.347 0.000 0.350 62 H C -0.920 174.325 175.328 -0.138 0.000 1.238 62 H CA -0.736 55.180 56.048 -0.220 0.000 1.124 62 H CB 2.455 32.107 29.762 -0.184 0.000 1.866 62 H HN -0.045 8.210 8.280 -0.042 0.000 0.550 63 S N 0.942 116.653 115.700 0.020 0.000 2.578 63 S HA 0.149 4.611 4.470 -0.013 0.000 0.283 63 S C -0.455 174.145 174.600 -0.000 0.000 1.195 63 S CA 0.294 58.490 58.200 -0.006 0.000 1.050 63 S CB 0.328 63.517 63.200 -0.019 0.000 1.012 63 S HN 0.414 8.745 8.310 0.035 0.000 0.511 64 G N 3.858 112.654 108.800 -0.005 0.000 2.435 64 G HA2 0.036 3.988 3.960 -0.012 0.000 0.228 64 G HA3 0.036 3.990 3.960 -0.010 0.000 0.228 64 G C -3.180 171.716 174.900 -0.007 0.000 1.198 64 G CA 0.090 45.184 45.100 -0.009 0.000 0.948 64 G HN 0.174 8.460 8.290 -0.006 0.000 0.487 65 P HA 0.269 4.686 4.420 -0.006 0.000 0.274 65 P C -1.297 176.000 177.300 -0.004 0.000 1.231 65 P CA -0.438 62.659 63.100 -0.006 0.000 0.790 65 P CB 0.507 32.202 31.700 -0.007 0.000 0.951 66 S N -0.545 115.153 115.700 -0.003 0.000 3.368 66 S HA -0.230 4.239 4.470 -0.001 0.000 0.470 66 S C -0.797 173.802 174.600 -0.002 0.000 0.774 66 S CA 0.648 58.847 58.200 -0.002 0.000 1.368 66 S CB -0.072 63.127 63.200 -0.002 0.000 0.978 66 S HN -0.171 8.138 8.310 -0.003 0.000 0.717 67 S N 1.874 117.573 115.700 -0.001 0.000 2.559 67 S HA 0.119 4.587 4.470 -0.002 0.000 0.226 67 S C 0.008 174.608 174.600 0.001 0.000 1.000 67 S CA -0.081 58.118 58.200 -0.001 0.000 0.948 67 S CB 1.321 64.519 63.200 -0.002 0.000 0.870 67 S HN 0.040 8.349 8.310 -0.001 0.000 0.497 68 G N 0.000 108.801 108.800 0.001 0.000 0.000 68 G HA2 0.000 nan 3.960 nan 0.000 0.000 68 G HA3 0.000 3.962 3.960 0.004 0.000 0.000 68 G CA 0.000 45.102 45.100 0.003 0.000 0.000 68 G HN 0.000 8.243 8.290 0.001 0.047 0.000