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 2kac_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEEVTIKANL IFANGSTQTA EFEGTFEEAT SEAYAYADTL EEDNGEWTVD DATA SEQUENCE VADEGYTLNI EFAG 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 M HA 0.000 4.496 4.480 0.027 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 E N 2.317 122.539 120.200 0.037 0.000 2.415 2 E HA -0.015 4.356 4.350 0.034 0.000 0.262 2 E C 0.335 176.972 176.600 0.061 0.000 1.038 2 E CA -0.120 56.305 56.400 0.041 0.000 0.921 2 E CB 0.940 30.659 29.700 0.032 0.000 0.950 2 E HN -0.234 8.145 8.360 0.031 0.000 0.438 3 E N 3.368 123.603 120.200 0.058 0.000 2.410 3 E HA -0.082 4.382 4.350 0.092 -0.059 0.255 3 E C -0.943 175.710 176.600 0.090 0.000 1.194 3 E CA -0.113 56.331 56.400 0.075 0.000 0.955 3 E CB 0.633 30.367 29.700 0.056 0.000 0.988 3 E HN 0.115 8.501 8.360 0.043 0.000 0.461 4 V N -4.896 115.088 119.914 0.118 0.000 3.167 4 V HA 0.516 4.683 4.120 0.079 0.000 0.310 4 V C -1.379 174.780 176.094 0.109 0.000 1.207 4 V CA -2.365 60.019 62.300 0.139 0.000 1.059 4 V CB 2.605 34.616 31.823 0.314 0.000 1.079 4 V HN 0.491 8.752 8.190 0.118 0.000 0.446 5 T N 2.431 117.039 114.554 0.090 0.000 2.824 5 T HA 0.632 5.200 4.350 0.080 -0.169 0.282 5 T C -0.920 173.860 174.700 0.133 0.000 0.993 5 T CA -0.355 61.788 62.100 0.072 0.000 0.967 5 T CB 1.450 70.321 68.868 0.005 0.000 0.960 5 T HN -0.048 8.227 8.240 0.058 0.000 0.441 6 I N 5.802 126.452 120.570 0.133 0.000 2.498 6 I HA 0.222 4.662 4.170 0.179 -0.162 0.290 6 I C -2.310 173.872 176.117 0.109 0.000 1.032 6 I CA -1.214 60.162 61.300 0.127 0.000 1.073 6 I CB 3.767 41.789 38.000 0.038 0.000 1.251 6 I HN 0.578 8.866 8.210 0.130 0.000 0.426 7 K N 7.178 127.626 120.400 0.080 0.000 2.248 7 K HA 0.317 4.673 4.320 0.059 0.000 0.281 7 K C -2.127 174.496 176.600 0.037 0.000 1.054 7 K CA -1.841 54.479 56.287 0.056 0.000 0.903 7 K CB 1.048 33.572 32.500 0.040 0.000 1.077 7 K HN 0.826 9.018 8.250 0.090 0.112 0.474 8 A N 8.138 130.997 122.820 0.064 0.000 2.267 8 A HA 0.719 5.194 4.320 -0.045 -0.182 0.315 8 A C -2.014 175.581 177.584 0.018 0.000 1.297 8 A CA -2.146 49.908 52.037 0.029 0.000 0.865 8 A CB 2.068 21.145 19.000 0.128 0.000 1.165 8 A HN 0.992 9.200 8.150 0.096 0.000 0.513 9 N N 4.664 123.351 118.700 -0.021 0.000 2.455 9 N HA 0.290 5.023 4.740 -0.013 0.000 0.280 9 N C -1.705 173.768 175.510 -0.062 0.000 1.055 9 N CA -0.585 52.449 53.050 -0.026 0.000 0.961 9 N CB 2.532 41.006 38.487 -0.022 0.000 1.121 9 N HN 0.585 8.940 8.380 -0.041 0.000 0.476 10 L N 3.459 124.638 121.223 -0.073 0.000 2.381 10 L HA 0.523 4.920 4.340 -0.176 -0.162 0.274 10 L C -1.497 175.255 176.870 -0.196 0.000 0.988 10 L CA -0.324 54.423 54.840 -0.156 0.000 0.824 10 L CB 2.964 44.929 42.059 -0.157 0.000 1.263 10 L HN 0.641 8.843 8.230 -0.047 0.000 0.410 11 I N 1.422 121.880 120.570 -0.186 0.000 2.498 11 I HA 0.310 4.424 4.170 -0.094 0.000 0.290 11 I C -1.687 174.408 176.117 -0.037 0.000 1.032 11 I CA -0.664 60.577 61.300 -0.098 0.000 1.073 11 I CB 3.268 41.267 38.000 -0.002 0.000 1.251 11 I HN 0.055 8.170 8.210 -0.159 0.000 0.426 12 F N 4.323 124.369 119.950 0.159 0.000 2.492 12 F HA 0.443 5.110 4.527 0.233 0.000 0.327 12 F C 1.105 176.956 175.800 0.085 0.000 1.079 12 F CA -1.633 56.439 58.000 0.119 0.000 0.967 12 F CB 2.363 41.340 39.000 -0.038 0.000 1.169 12 F HN -0.061 8.335 8.300 0.160 0.000 0.472 13 A N 2.324 125.317 122.820 0.289 0.000 2.172 13 A HA -0.232 4.178 4.320 0.150 0.000 0.216 13 A C 0.663 178.319 177.584 0.120 0.000 1.154 13 A CA 1.515 53.654 52.037 0.170 0.000 0.701 13 A CB -0.584 18.502 19.000 0.144 0.000 0.789 13 A HN 0.401 8.753 8.150 0.337 0.000 0.465 14 N N -2.925 115.846 118.700 0.118 0.000 2.635 14 N HA -0.139 4.611 4.740 0.017 0.000 0.191 14 N C 0.839 176.385 175.510 0.061 0.000 1.155 14 N CA 0.003 53.079 53.050 0.044 0.000 0.927 14 N CB -0.877 37.579 38.487 -0.051 0.000 0.976 14 N HN -0.387 8.034 8.380 0.180 0.067 0.448 15 G N -1.755 107.100 108.800 0.093 0.000 2.212 15 G HA2 -0.370 3.635 3.960 0.075 0.000 0.255 15 G HA3 -0.370 3.622 3.960 0.053 0.000 0.255 15 G C -0.939 174.012 174.900 0.086 0.000 1.062 15 G CA 0.420 45.565 45.100 0.075 0.000 0.815 15 G HN -0.372 7.886 8.290 0.117 0.103 0.497 16 S N -0.755 115.026 115.700 0.136 0.000 2.536 16 S HA 0.420 4.951 4.470 0.102 0.000 0.271 16 S C -1.875 172.837 174.600 0.187 0.000 1.134 16 S CA -0.889 57.401 58.200 0.150 0.000 0.897 16 S CB 1.273 64.564 63.200 0.152 0.000 1.094 16 S HN -0.445 7.972 8.310 0.179 0.000 0.473 17 T N 1.759 116.384 114.554 0.119 0.000 2.932 17 T HA 0.610 5.082 4.350 0.031 -0.103 0.289 17 T C -1.234 173.506 174.700 0.067 0.000 1.039 17 T CA -1.534 60.605 62.100 0.064 0.000 1.024 17 T CB 2.607 71.497 68.868 0.037 0.000 1.090 17 T HN 0.044 8.342 8.240 0.098 0.000 0.496 18 Q N 1.424 121.236 119.800 0.019 0.000 2.511 18 Q HA 0.399 4.775 4.340 0.060 0.000 0.289 18 Q C -2.525 173.486 176.000 0.018 0.000 1.021 18 Q CA -0.783 55.046 55.803 0.044 0.000 0.785 18 Q CB 3.704 32.496 28.738 0.089 0.000 1.472 18 Q HN 0.849 9.099 8.270 -0.034 0.000 0.411 19 T N 1.878 116.450 114.554 0.029 0.000 2.894 19 T HA 0.730 5.223 4.350 0.018 -0.132 0.309 19 T C -1.702 172.994 174.700 -0.006 0.000 1.208 19 T CA -0.958 61.149 62.100 0.013 0.000 1.016 19 T CB 2.592 71.458 68.868 -0.004 0.000 1.192 19 T HN 0.117 8.380 8.240 0.038 0.000 0.491 20 A N 3.090 125.901 122.820 -0.015 0.000 2.475 20 A HA 0.375 4.550 4.320 -0.242 0.000 0.301 20 A C -2.516 174.996 177.584 -0.119 0.000 1.059 20 A CA -1.009 50.938 52.037 -0.149 0.000 0.710 20 A CB 3.154 22.074 19.000 -0.134 0.000 1.288 20 A HN 0.876 9.041 8.150 0.025 0.000 0.408 21 E N 0.885 120.909 120.200 -0.294 0.000 2.255 21 E HA 0.685 5.207 4.350 0.013 -0.165 0.256 21 E C -1.203 175.226 176.600 -0.284 0.000 0.887 21 E CA -0.925 55.386 56.400 -0.148 0.000 0.782 21 E CB 2.006 31.640 29.700 -0.110 0.000 1.214 21 E HN 0.079 8.148 8.360 -0.485 0.000 0.417 22 F N 3.896 123.794 119.950 -0.087 0.000 2.458 22 F HA 0.316 4.791 4.527 -0.088 0.000 0.330 22 F C -0.949 174.821 175.800 -0.051 0.000 1.082 22 F CA -1.116 56.834 58.000 -0.083 0.000 0.995 22 F CB 2.800 41.738 39.000 -0.103 0.000 1.170 22 F HN 0.369 8.856 8.300 0.311 0.000 0.478 23 E N 0.266 120.543 120.200 0.129 0.000 2.256 23 E HA 0.821 5.406 4.350 0.081 -0.186 0.268 23 E C -0.438 176.211 176.600 0.083 0.000 0.877 23 E CA -1.246 55.201 56.400 0.077 0.000 0.757 23 E CB 4.063 33.779 29.700 0.027 0.000 1.183 23 E HN 0.239 8.669 8.360 0.117 0.000 0.418 24 G N 4.459 113.305 108.800 0.077 0.000 2.368 24 G HA2 0.018 4.013 3.960 0.059 0.000 0.269 24 G HA3 0.018 4.017 3.960 0.066 0.000 0.269 24 G C -1.598 173.351 174.900 0.081 0.000 1.291 24 G CA 0.117 45.258 45.100 0.069 0.000 0.903 24 G HN 0.354 8.692 8.290 0.081 0.000 0.483 25 T N -0.760 113.841 114.554 0.078 0.000 2.726 25 T HA 0.102 4.529 4.350 0.128 0.000 0.294 25 T C 0.978 175.757 174.700 0.131 0.000 1.013 25 T CA -1.303 60.864 62.100 0.112 0.000 0.996 25 T CB 1.946 70.875 68.868 0.101 0.000 1.016 25 T HN 0.015 8.293 8.240 0.063 0.000 0.529 26 F N 1.971 121.937 119.950 0.027 0.000 2.408 26 F HA -0.258 4.277 4.527 0.012 0.000 0.300 26 F C 0.461 176.256 175.800 -0.009 0.000 1.090 26 F CA 2.962 60.966 58.000 0.006 0.000 1.427 26 F CB 0.391 39.388 39.000 -0.005 0.000 1.070 26 F HN 0.691 9.180 8.300 0.316 0.000 0.549 27 E N -2.552 117.665 120.200 0.028 0.000 2.399 27 E HA -0.051 4.211 4.350 -0.148 0.000 0.205 27 E C 1.335 177.904 176.600 -0.051 0.000 0.906 27 E CA 1.688 58.065 56.400 -0.037 0.000 0.998 27 E CB 0.559 30.302 29.700 0.072 0.000 1.002 27 E HN -0.139 8.243 8.360 0.124 0.053 0.501 28 E N 1.411 121.602 120.200 -0.015 0.000 2.285 28 E HA -0.109 4.233 4.350 -0.012 0.000 0.194 28 E C 1.578 178.147 176.600 -0.052 0.000 0.997 28 E CA 2.160 58.553 56.400 -0.012 0.000 0.845 28 E CB 0.200 29.917 29.700 0.027 0.000 0.782 28 E HN -0.073 8.226 8.360 0.025 0.076 0.491 29 A N -3.396 119.371 122.820 -0.089 0.000 2.238 29 A HA 0.114 4.395 4.320 -0.065 0.000 0.210 29 A C 0.353 177.701 177.584 -0.393 0.000 1.179 29 A CA 1.828 53.782 52.037 -0.138 0.000 0.827 29 A CB -0.155 18.830 19.000 -0.025 0.000 0.856 29 A HN -0.209 7.879 8.150 -0.070 0.020 0.488 30 T N -0.427 113.906 114.554 -0.369 0.000 3.046 30 T HA -0.062 3.907 4.350 -0.635 0.000 0.242 30 T C 1.196 175.695 174.700 -0.335 0.000 1.018 30 T CA 3.823 65.649 62.100 -0.457 0.000 1.131 30 T CB 1.125 69.752 68.868 -0.401 0.000 0.904 30 T HN -0.833 7.077 8.240 -0.261 0.173 0.459 31 S N 0.694 116.304 115.700 -0.149 0.000 2.461 31 S HA -0.213 4.333 4.470 0.126 0.000 0.228 31 S C 1.685 176.235 174.600 -0.084 0.000 1.005 31 S CA 2.842 61.031 58.200 -0.018 0.000 0.942 31 S CB -0.286 62.925 63.200 0.017 0.000 0.776 31 S HN 0.271 8.500 8.310 -0.136 0.000 0.514 32 E N 0.532 120.608 120.200 -0.207 0.000 2.072 32 E HA -0.226 4.111 4.350 -0.021 0.000 0.190 32 E C 1.801 178.168 176.600 -0.389 0.000 0.982 32 E CA 2.812 59.108 56.400 -0.174 0.000 0.803 32 E CB -0.262 29.402 29.700 -0.060 0.000 0.755 32 E HN -0.609 7.598 8.360 -0.234 0.012 0.453 33 A N 0.149 122.380 122.820 -0.981 0.000 1.898 33 A HA -0.156 3.518 4.320 -1.077 0.000 0.216 33 A C 2.488 179.789 177.584 -0.473 0.000 1.181 33 A CA 2.898 54.285 52.037 -1.084 0.000 0.620 33 A CB -0.774 17.417 19.000 -1.347 0.000 0.819 33 A HN -0.287 7.258 8.150 -1.009 0.000 0.442 34 Y N -2.311 117.821 120.300 -0.279 0.000 2.373 34 Y HA -0.303 4.041 4.550 -0.343 0.000 0.293 34 Y C 2.107 177.967 175.900 -0.067 0.000 1.129 34 Y CA 2.169 60.156 58.100 -0.188 0.000 1.226 34 Y CB -0.675 37.751 38.460 -0.058 0.000 1.000 34 Y HN -0.063 7.967 8.280 -0.417 0.000 0.549 35 A N 0.171 123.061 122.820 0.118 0.000 1.968 35 A HA -0.270 4.149 4.320 0.165 0.000 0.217 35 A C 1.390 179.074 177.584 0.167 0.000 1.169 35 A CA 2.714 54.837 52.037 0.143 0.000 0.638 35 A CB -1.133 17.940 19.000 0.121 0.000 0.812 35 A HN 0.044 8.144 8.150 0.051 0.080 0.446 36 Y N 0.381 120.699 120.300 0.030 0.000 2.224 36 Y HA -0.435 4.180 4.550 0.109 0.000 0.289 36 Y C 1.399 177.335 175.900 0.060 0.000 1.146 36 Y CA 2.197 60.346 58.100 0.082 0.000 1.182 36 Y CB -0.234 38.332 38.460 0.176 0.000 0.983 36 Y HN -0.032 8.274 8.280 0.190 0.088 0.524 37 A N -2.025 120.714 122.820 -0.137 0.000 1.968 37 A HA -0.430 3.766 4.320 -0.207 0.000 0.217 37 A C 0.899 178.471 177.584 -0.020 0.000 1.169 37 A CA 2.486 54.341 52.037 -0.303 0.000 0.638 37 A CB -0.136 18.297 19.000 -0.946 0.000 0.812 37 A HN -0.215 7.793 8.150 -0.078 0.095 0.446 38 D N -1.787 118.692 120.400 0.132 0.000 2.144 38 D HA -0.248 4.676 4.640 0.475 0.000 0.199 38 D C 1.613 178.030 176.300 0.195 0.000 0.984 38 D CA 3.341 57.512 54.000 0.286 0.000 0.834 38 D CB 0.119 41.070 40.800 0.251 0.000 0.955 38 D HN -0.233 8.104 8.370 0.093 0.088 0.465 39 T N -1.962 112.658 114.554 0.110 0.000 3.252 39 T HA -0.006 4.398 4.350 0.090 0.000 0.250 39 T C 0.405 175.119 174.700 0.022 0.000 1.123 39 T CA 1.186 63.328 62.100 0.072 0.000 1.006 39 T CB -0.354 68.564 68.868 0.084 0.000 0.992 39 T HN -0.336 7.959 8.240 0.092 0.000 0.547 40 L N -1.075 120.181 121.223 0.056 0.000 2.766 40 L HA 0.219 4.528 4.340 -0.053 0.000 0.241 40 L C 1.331 178.272 176.870 0.118 0.000 1.080 40 L CA 0.655 55.510 54.840 0.025 0.000 0.909 40 L CB 0.985 43.055 42.059 0.019 0.000 1.277 40 L HN -0.376 7.719 8.230 0.134 0.215 0.510 41 E N 2.509 122.932 120.200 0.372 0.000 2.085 41 E HA -0.306 4.562 4.350 0.626 -0.142 0.194 41 E C 2.285 179.009 176.600 0.206 0.000 0.994 41 E CA 3.126 59.804 56.400 0.463 0.000 0.801 41 E CB -0.505 29.532 29.700 0.561 0.000 0.743 41 E HN -0.249 8.351 8.360 0.399 0.000 0.453 42 E N -1.513 118.770 120.200 0.138 0.000 2.333 42 E HA -0.203 4.192 4.350 0.074 0.000 0.198 42 E C 0.845 177.457 176.600 0.021 0.000 1.007 42 E CA 2.050 58.493 56.400 0.072 0.000 0.845 42 E CB 0.027 29.765 29.700 0.063 0.000 0.766 42 E HN -0.380 8.076 8.360 0.160 0.000 0.507 43 D N -3.604 116.786 120.400 -0.017 0.000 2.469 43 D HA 0.139 4.740 4.640 -0.066 0.000 0.215 43 D C -0.663 175.547 176.300 -0.150 0.000 1.154 43 D CA 0.361 54.310 54.000 -0.086 0.000 0.832 43 D CB 1.021 41.752 40.800 -0.115 0.000 1.008 43 D HN -0.435 7.752 8.370 -0.001 0.183 0.506 44 N N -1.931 116.706 118.700 -0.106 0.000 3.458 44 N HA 0.020 4.653 4.740 -0.178 0.000 0.228 44 N C -0.898 174.634 175.510 0.037 0.000 1.248 44 N CA 0.126 53.096 53.050 -0.133 0.000 1.187 44 N CB 2.586 40.847 38.487 -0.376 0.000 1.130 44 N HN -0.057 8.186 8.380 -0.014 0.128 0.812 45 G N -0.594 108.321 108.800 0.191 0.000 2.315 45 G HA2 -0.026 4.025 3.960 0.152 0.000 0.294 45 G HA3 -0.026 4.048 3.960 0.190 0.000 0.294 45 G C -2.241 172.885 174.900 0.376 0.000 1.300 45 G CA -0.107 45.129 45.100 0.225 0.000 0.843 45 G HN -0.359 8.109 8.290 0.296 0.000 0.527 46 E N -0.400 119.929 120.200 0.215 0.000 2.442 46 E HA -0.014 4.349 4.350 0.022 0.000 0.260 46 E C -0.330 176.396 176.600 0.209 0.000 1.148 46 E CA 1.003 57.459 56.400 0.094 0.000 0.976 46 E CB 0.975 30.648 29.700 -0.044 0.000 0.967 46 E HN 0.213 8.655 8.360 0.138 0.000 0.454 47 W N -1.826 119.445 121.300 -0.047 0.000 3.047 47 W HA 0.667 5.320 4.660 -0.170 -0.095 0.341 47 W C -1.422 174.993 176.519 -0.175 0.000 1.225 47 W CA -2.356 54.847 57.345 -0.237 0.000 1.150 47 W CB 3.646 32.660 29.460 -0.743 0.000 1.470 47 W HN -0.105 7.705 8.180 -0.616 0.000 0.578 48 T N -2.575 112.114 114.554 0.225 0.000 2.906 48 T HA 0.401 4.811 4.350 0.099 0.000 0.295 48 T C -2.415 172.443 174.700 0.263 0.000 1.075 48 T CA -1.584 60.617 62.100 0.169 0.000 1.005 48 T CB 2.432 71.330 68.868 0.051 0.000 1.136 48 T HN 0.756 9.102 8.240 0.176 0.000 0.498 49 V N 1.295 121.345 119.914 0.227 0.000 2.808 49 V HA 0.656 5.047 4.120 0.110 -0.205 0.308 49 V C -1.976 174.186 176.094 0.113 0.000 1.099 49 V CA -1.920 60.492 62.300 0.187 0.000 0.920 49 V CB 3.315 35.343 31.823 0.342 0.000 1.014 49 V HN 0.121 8.410 8.190 0.165 0.000 0.425 50 D N 9.605 130.047 120.400 0.069 0.000 2.414 50 D HA 0.325 4.994 4.640 0.049 0.000 0.232 50 D C -1.249 175.076 176.300 0.041 0.000 1.070 50 D CA -0.792 53.237 54.000 0.047 0.000 0.839 50 D CB 1.744 42.562 40.800 0.031 0.000 1.079 50 D HN 0.510 8.802 8.370 0.051 0.109 0.521 51 V N 3.852 123.794 119.914 0.047 0.000 2.530 51 V HA 0.176 4.433 4.120 0.023 -0.123 0.282 51 V C -0.634 175.476 176.094 0.027 0.000 1.048 51 V CA -0.658 61.663 62.300 0.035 0.000 0.997 51 V CB -0.482 31.368 31.823 0.045 0.000 0.987 51 V HN 0.490 8.711 8.190 0.051 0.000 0.477 52 A N 7.652 130.486 122.820 0.023 0.000 2.552 52 A HA 0.315 4.654 4.320 0.032 0.000 0.288 52 A C -2.366 175.247 177.584 0.048 0.000 1.193 52 A CA -1.088 50.969 52.037 0.033 0.000 0.713 52 A CB 3.307 22.326 19.000 0.033 0.000 1.305 52 A HN 0.668 8.827 8.150 0.015 0.000 0.424 53 D N -0.307 120.135 120.400 0.071 0.000 2.886 53 D HA -0.337 4.370 4.640 0.112 0.000 0.221 53 D C -0.597 175.793 176.300 0.151 0.000 1.227 53 D CA 1.437 55.512 54.000 0.125 0.000 0.746 53 D CB -1.541 39.350 40.800 0.151 0.000 0.935 53 D HN 0.369 8.774 8.370 0.058 0.000 0.399 54 E N -4.298 115.937 120.200 0.058 0.000 2.805 54 E HA -0.454 3.878 4.350 -0.029 0.000 0.266 54 E C 0.188 176.633 176.600 -0.259 0.000 1.092 54 E CA 0.632 56.994 56.400 -0.062 0.000 0.781 54 E CB -1.491 28.215 29.700 0.011 0.000 1.379 54 E HN 0.454 8.848 8.360 0.057 0.000 0.433 55 G N -3.682 105.035 108.800 -0.138 0.000 2.234 55 G HA2 -0.355 3.560 3.960 -0.074 0.000 0.235 55 G HA3 -0.355 3.541 3.960 -0.107 0.000 0.235 55 G C 0.361 175.158 174.900 -0.173 0.000 0.997 55 G CA 0.172 45.185 45.100 -0.145 0.000 0.623 55 G HN 0.076 8.172 8.290 -0.044 0.168 0.514 56 Y N -1.222 119.107 120.300 0.048 0.000 2.632 56 Y HA -0.085 4.468 4.550 0.004 0.000 0.301 56 Y C -0.778 175.117 175.900 -0.007 0.000 1.172 56 Y CA 0.860 58.972 58.100 0.020 0.000 1.328 56 Y CB -0.001 38.483 38.460 0.040 0.000 1.016 56 Y HN -0.264 7.708 8.280 -0.227 0.171 0.529 57 T N 1.999 116.611 114.554 0.097 0.000 2.881 57 T HA 0.539 5.090 4.350 0.043 -0.175 0.291 57 T C -2.115 172.582 174.700 -0.006 0.000 0.990 57 T CA 0.073 62.201 62.100 0.047 0.000 0.976 57 T CB 1.999 70.903 68.868 0.060 0.000 0.970 57 T HN -0.520 7.684 8.240 0.060 0.072 0.438 58 L N 7.356 128.552 121.223 -0.044 0.000 2.342 58 L HA 0.336 4.767 4.340 -0.046 -0.119 0.276 58 L C -2.306 174.525 176.870 -0.065 0.000 0.997 58 L CA -1.130 53.661 54.840 -0.081 0.000 0.838 58 L CB 1.776 43.709 42.059 -0.210 0.000 1.224 58 L HN 1.173 9.380 8.230 -0.037 0.000 0.416 59 N N 5.425 124.105 118.700 -0.033 0.000 2.462 59 N HA 0.261 4.977 4.740 -0.040 0.000 0.242 59 N C -1.365 174.118 175.510 -0.045 0.000 1.010 59 N CA -0.155 52.877 53.050 -0.031 0.000 0.939 59 N CB 0.865 39.348 38.487 -0.006 0.000 1.127 59 N HN 0.446 8.819 8.380 -0.011 0.000 0.509 60 I N 4.726 125.234 120.570 -0.103 0.000 2.359 60 I HA 0.453 4.733 4.170 -0.102 -0.171 0.294 60 I C -1.539 174.478 176.117 -0.166 0.000 0.987 60 I CA -0.717 60.477 61.300 -0.176 0.000 1.225 60 I CB 1.815 39.601 38.000 -0.357 0.000 1.366 60 I HN 0.914 9.057 8.210 -0.111 0.000 0.466 61 E N 6.235 126.362 120.200 -0.123 0.000 2.241 61 E HA 0.529 5.019 4.350 -0.020 -0.152 0.263 61 E C -1.377 175.213 176.600 -0.017 0.000 0.882 61 E CA -2.058 54.320 56.400 -0.037 0.000 0.769 61 E CB 3.939 33.652 29.700 0.022 0.000 1.185 61 E HN 0.498 8.815 8.360 -0.071 0.000 0.415 62 F N 5.501 125.510 119.950 0.098 0.000 2.399 62 F HA 0.033 4.834 4.527 0.299 -0.095 0.342 62 F C 0.409 176.305 175.800 0.161 0.000 1.106 62 F CA 1.422 59.542 58.000 0.201 0.000 1.196 62 F CB 1.042 40.199 39.000 0.261 0.000 1.163 62 F HN 0.453 8.940 8.300 0.312 0.000 0.547 63 A N 4.620 127.628 122.820 0.315 0.000 1.872 63 A HA -0.101 4.311 4.320 0.152 0.000 0.214 63 A C 0.057 177.757 177.584 0.193 0.000 1.187 63 A CA 0.916 53.070 52.037 0.194 0.000 0.614 63 A CB 0.458 19.536 19.000 0.130 0.000 0.826 63 A HN 0.788 9.033 8.150 0.343 0.111 0.442 64 G N 0.000 108.937 108.800 0.228 0.000 5.446 64 G HA2 0.000 nan 3.960 nan 0.000 0.244 64 G HA3 0.000 4.045 3.960 0.141 0.000 0.244 64 G CA 0.000 45.196 45.100 0.160 0.000 0.502 64 G HN 0.000 8.463 8.290 0.288 0.000 0.925