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 1igd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTPAVTTYKL VINGKTLKGE TTTKAVDAET AEKAFKQYAN DNGVDGVWTY DATA SEQUENCE DDATKTFTVT E 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 T N -0.504 114.053 114.554 0.004 0.000 2.909 2 T HA 0.776 5.127 4.350 0.001 0.000 0.289 2 T C -2.467 172.237 174.700 0.007 0.000 1.005 2 T CA -1.195 60.908 62.100 0.005 0.000 1.084 2 T CB 0.366 69.236 68.868 0.005 0.000 0.975 2 T HN 0.608 8.848 8.240 -0.000 0.000 0.509 3 P HA 0.377 4.797 4.420 -0.000 0.000 0.269 3 P C -0.568 176.741 177.300 0.015 0.000 1.209 3 P CA -0.505 62.602 63.100 0.012 0.000 0.776 3 P CB 0.085 31.792 31.700 0.012 0.000 0.876 4 A N 2.467 125.298 122.820 0.018 0.000 2.454 4 A HA 0.391 4.711 4.320 0.001 0.000 0.260 4 A C -0.062 177.541 177.584 0.031 0.000 1.106 4 A CA -0.147 51.902 52.037 0.020 0.000 0.780 4 A CB -0.115 18.896 19.000 0.019 0.000 1.044 4 A HN 0.388 8.538 8.150 -0.000 0.000 0.498 5 V N 2.629 122.559 119.914 0.028 0.000 2.667 5 V HA 0.572 4.693 4.120 0.001 0.000 0.308 5 V C 0.374 176.483 176.094 0.024 0.000 1.048 5 V CA -0.304 62.023 62.300 0.045 0.000 0.928 5 V CB 2.279 34.125 31.823 0.038 0.000 1.004 5 V HN 0.983 9.173 8.190 -0.000 0.000 0.444 6 T N 2.094 116.669 114.554 0.036 0.000 2.885 6 T HA 0.393 4.744 4.350 0.001 0.000 0.285 6 T C -0.196 174.422 174.700 -0.137 0.000 1.019 6 T CA -0.344 61.684 62.100 -0.120 0.000 1.010 6 T CB 1.506 70.190 68.868 -0.308 0.000 1.022 6 T HN 0.674 8.914 8.240 -0.000 0.000 0.466 7 T N 3.335 117.786 114.554 -0.173 0.000 2.743 7 T HA 0.426 4.777 4.350 0.001 0.000 0.293 7 T C -0.853 173.768 174.700 -0.132 0.000 0.945 7 T CA -0.158 61.912 62.100 -0.051 0.000 1.030 7 T CB -0.121 68.748 68.868 0.001 0.000 0.912 7 T HN 0.350 8.590 8.240 -0.000 0.000 0.483 8 Y N 1.879 122.302 120.300 0.205 0.000 2.420 8 Y HA 0.536 5.086 4.550 -0.001 0.000 0.334 8 Y C 0.530 176.722 175.900 0.486 0.000 1.094 8 Y CA -0.967 57.364 58.100 0.385 0.000 1.126 8 Y CB 1.458 40.228 38.460 0.516 0.000 1.217 8 Y HN 0.420 8.700 8.280 -0.000 0.000 0.462 9 K N 2.305 123.059 120.400 0.590 0.000 2.203 9 K HA 0.666 4.987 4.320 0.001 0.000 0.251 9 K C -2.004 174.691 176.600 0.159 0.000 0.944 9 K CA -0.905 55.583 56.287 0.335 0.000 0.829 9 K CB 1.314 33.917 32.500 0.171 0.000 1.125 9 K HN 0.614 8.864 8.250 -0.000 0.000 0.430 10 L N 4.502 125.554 121.223 -0.286 0.000 2.325 10 L HA 0.412 4.753 4.340 0.001 0.000 0.281 10 L C -1.580 175.141 176.870 -0.250 0.000 1.004 10 L CA -0.548 53.963 54.840 -0.549 0.000 0.823 10 L CB 1.830 43.068 42.059 -1.367 0.000 1.236 10 L HN 0.393 8.623 8.230 -0.000 0.000 0.415 11 V N 6.846 126.672 119.914 -0.146 0.000 2.370 11 V HA 0.449 4.569 4.120 0.001 0.000 0.279 11 V C 0.007 176.015 176.094 -0.143 0.000 1.029 11 V CA -0.250 61.987 62.300 -0.104 0.000 0.870 11 V CB 1.259 33.046 31.823 -0.059 0.000 0.984 11 V HN 0.595 8.785 8.190 -0.000 0.000 0.451 12 I N 4.660 125.162 120.570 -0.114 0.000 2.355 12 I HA 0.420 4.590 4.170 0.001 0.000 0.288 12 I C 0.039 176.103 176.117 -0.088 0.000 0.999 12 I CA -0.087 61.143 61.300 -0.116 0.000 1.163 12 I CB 1.187 39.165 38.000 -0.037 0.000 1.316 12 I HN 0.547 8.757 8.210 -0.000 0.000 0.454 13 N N 4.551 123.184 118.700 -0.112 0.000 3.012 13 N HA 0.388 5.129 4.740 0.001 0.000 0.270 13 N C 0.120 175.580 175.510 -0.083 0.000 1.469 13 N CA -0.388 52.613 53.050 -0.082 0.000 0.928 13 N CB 1.210 39.651 38.487 -0.078 0.000 1.219 13 N HN 0.784 9.164 8.380 -0.000 0.000 0.492 14 G N 0.017 108.776 108.800 -0.069 0.000 2.522 14 G HA2 0.134 4.094 3.960 0.001 0.000 0.304 14 G HA3 0.134 4.094 3.960 0.001 0.000 0.304 14 G C 0.647 175.522 174.900 -0.042 0.000 1.210 14 G CA -0.404 44.659 45.100 -0.061 0.000 0.960 14 G HN 0.239 8.529 8.290 -0.000 0.000 0.497 15 K N -1.146 119.233 120.400 -0.036 0.000 2.057 15 K HA -0.009 4.311 4.320 0.001 0.000 0.206 15 K C 2.185 178.772 176.600 -0.023 0.000 1.050 15 K CA 1.757 58.028 56.287 -0.026 0.000 0.935 15 K CB 0.023 32.510 32.500 -0.022 0.000 0.715 15 K HN 0.411 8.661 8.250 -0.000 0.000 0.439 16 T N -0.459 114.080 114.554 -0.025 0.000 2.964 16 T HA 0.162 4.512 4.350 0.001 0.000 0.249 16 T C -0.739 173.949 174.700 -0.020 0.000 1.000 16 T CA -0.282 61.806 62.100 -0.021 0.000 0.992 16 T CB 0.385 69.240 68.868 -0.022 0.000 1.087 16 T HN -0.087 8.153 8.240 -0.000 0.000 0.489 17 L N 2.717 123.925 121.223 -0.025 0.000 2.282 17 L HA 0.602 4.942 4.340 0.001 0.000 0.288 17 L C -0.935 175.929 176.870 -0.011 0.000 1.033 17 L CA -0.134 54.696 54.840 -0.016 0.000 0.807 17 L CB 0.657 42.697 42.059 -0.031 0.000 1.209 17 L HN -0.119 8.111 8.230 -0.000 0.000 0.423 18 K N 3.776 124.176 120.400 0.001 0.000 2.502 18 K HA 0.887 5.208 4.320 0.001 0.000 0.257 18 K C -0.525 176.079 176.600 0.005 0.000 0.938 18 K CA -0.519 55.764 56.287 -0.006 0.000 0.819 18 K CB 2.260 34.752 32.500 -0.013 0.000 1.333 18 K HN 0.874 9.124 8.250 -0.000 0.000 0.434 19 G N 1.272 110.069 108.800 -0.005 0.000 2.240 19 G HA2 -0.014 3.947 3.960 0.001 0.000 0.199 19 G HA3 -0.014 3.947 3.960 0.001 0.000 0.199 19 G C -1.673 173.216 174.900 -0.019 0.000 1.342 19 G CA -0.777 44.321 45.100 -0.004 0.000 1.145 19 G HN 0.497 8.787 8.290 -0.000 0.000 0.477 20 E N -0.919 119.271 120.200 -0.017 0.000 2.383 20 E HA 0.659 5.009 4.350 0.001 0.000 0.275 20 E C -1.009 175.563 176.600 -0.048 0.000 0.918 20 E CA -0.567 55.806 56.400 -0.045 0.000 0.764 20 E CB 2.658 32.342 29.700 -0.027 0.000 1.252 20 E HN 0.578 8.938 8.360 -0.000 0.000 0.449 21 T N 0.073 114.563 114.554 -0.106 0.000 2.778 21 T HA 0.677 5.028 4.350 0.001 0.000 0.293 21 T C -1.398 173.313 174.700 0.018 0.000 1.144 21 T CA -0.296 61.752 62.100 -0.087 0.000 1.010 21 T CB 1.836 70.557 68.868 -0.244 0.000 1.325 21 T HN 0.632 8.872 8.240 -0.000 0.000 0.515 22 T N -1.160 113.479 114.554 0.142 0.000 2.864 22 T HA 0.764 5.114 4.350 0.001 0.000 0.299 22 T C -0.811 174.052 174.700 0.272 0.000 1.166 22 T CA -0.658 61.624 62.100 0.304 0.000 1.007 22 T CB 1.722 70.694 68.868 0.172 0.000 1.219 22 T HN 0.726 8.966 8.240 -0.000 0.000 0.506 23 T N 0.372 115.063 114.554 0.228 0.000 2.853 23 T HA 0.586 4.937 4.350 0.001 0.000 0.311 23 T C -1.844 172.899 174.700 0.071 0.000 1.307 23 T CA -0.879 61.209 62.100 -0.019 0.000 1.019 23 T CB 1.404 70.013 68.868 -0.431 0.000 1.264 23 T HN 0.753 8.993 8.240 -0.000 0.000 0.497 24 K N 1.782 122.203 120.400 0.034 0.000 2.221 24 K HA 0.882 5.202 4.320 0.001 0.000 0.258 24 K C -0.805 175.842 176.600 0.078 0.000 0.944 24 K CA -0.870 55.473 56.287 0.093 0.000 0.823 24 K CB 2.004 34.534 32.500 0.050 0.000 1.113 24 K HN 0.743 8.993 8.250 -0.000 0.000 0.431 25 A N 0.818 123.752 122.820 0.190 0.000 2.610 25 A HA 0.412 4.732 4.320 0.001 0.000 0.291 25 A C 0.470 178.161 177.584 0.179 0.000 1.086 25 A CA -0.609 51.493 52.037 0.109 0.000 0.677 25 A CB 0.828 19.802 19.000 -0.044 0.000 1.278 25 A HN 0.427 8.577 8.150 -0.000 0.000 0.414 26 V N -1.812 118.151 119.914 0.081 0.000 2.871 26 V HA 0.270 4.391 4.120 0.001 0.000 0.256 26 V C 0.251 176.416 176.094 0.118 0.000 1.082 26 V CA 1.952 64.304 62.300 0.086 0.000 1.105 26 V CB -1.278 30.567 31.823 0.036 0.000 0.713 26 V HN 1.020 9.210 8.190 -0.000 0.000 0.473 27 D N -2.545 117.908 120.400 0.089 0.000 2.615 27 D HA 0.639 5.280 4.640 0.001 0.000 0.267 27 D C 0.618 176.849 176.300 -0.115 0.000 1.236 27 D CA -0.069 53.977 54.000 0.077 0.000 0.839 27 D CB 1.225 42.038 40.800 0.021 0.000 1.380 27 D HN 0.087 8.457 8.370 -0.000 0.000 0.433 28 A N 0.065 122.816 122.820 -0.114 0.000 1.969 28 A HA -0.137 4.184 4.320 0.001 0.000 0.218 28 A C 1.810 179.197 177.584 -0.329 0.000 1.169 28 A CA 1.960 53.754 52.037 -0.404 0.000 0.635 28 A CB -0.998 17.808 19.000 -0.322 0.000 0.810 28 A HN 0.767 8.917 8.150 -0.000 0.000 0.445 29 E N -0.608 119.466 120.200 -0.210 0.000 2.106 29 E HA -0.149 4.202 4.350 0.001 0.000 0.192 29 E C 1.656 178.117 176.600 -0.231 0.000 0.984 29 E CA 1.692 57.982 56.400 -0.184 0.000 0.806 29 E CB -0.668 28.959 29.700 -0.122 0.000 0.750 29 E HN 0.389 8.749 8.360 -0.000 0.000 0.458 30 T N 0.682 115.095 114.554 -0.234 0.000 2.777 30 T HA -0.029 4.321 4.350 0.001 0.000 0.266 30 T C 1.975 176.456 174.700 -0.366 0.000 1.040 30 T CA 1.297 63.253 62.100 -0.239 0.000 1.141 30 T CB -0.284 68.483 68.868 -0.169 0.000 0.868 30 T HN 0.417 8.657 8.240 -0.000 0.000 0.444 31 A N 1.445 123.955 122.820 -0.517 0.000 1.902 31 A HA -0.131 4.190 4.320 0.001 0.000 0.217 31 A C 2.215 179.291 177.584 -0.847 0.000 1.181 31 A CA 1.847 53.430 52.037 -0.757 0.000 0.623 31 A CB -0.628 17.756 19.000 -1.028 0.000 0.818 31 A HN 0.601 8.751 8.150 -0.000 0.000 0.443 32 E N 0.036 119.819 120.200 -0.694 0.000 2.058 32 E HA -0.256 4.095 4.350 0.001 0.000 0.194 32 E C 1.964 178.265 176.600 -0.498 0.000 0.997 32 E CA 1.632 57.594 56.400 -0.729 0.000 0.801 32 E CB -0.129 29.355 29.700 -0.361 0.000 0.746 32 E HN 0.626 8.986 8.360 -0.000 0.000 0.450 33 K N -0.026 120.152 120.400 -0.370 0.000 2.063 33 K HA -0.145 4.176 4.320 0.001 0.000 0.208 33 K C 2.149 178.611 176.600 -0.231 0.000 1.048 33 K CA 1.198 57.326 56.287 -0.265 0.000 0.928 33 K CB -0.169 32.210 32.500 -0.202 0.000 0.713 33 K HN 0.154 8.404 8.250 -0.000 0.000 0.442 34 A N 0.764 123.401 122.820 -0.305 0.000 1.902 34 A HA -0.144 4.177 4.320 0.001 0.000 0.217 34 A C 1.890 179.411 177.584 -0.105 0.000 1.181 34 A CA 1.322 53.210 52.037 -0.249 0.000 0.623 34 A CB -0.600 18.165 19.000 -0.393 0.000 0.818 34 A HN 0.165 8.315 8.150 -0.000 0.000 0.443 35 F N 0.452 120.294 119.950 -0.181 0.000 2.186 35 F HA -0.039 4.490 4.527 0.003 0.000 0.299 35 F C 2.306 178.182 175.800 0.126 0.000 1.090 35 F CA 1.079 59.060 58.000 -0.031 0.000 1.307 35 F CB -0.370 38.542 39.000 -0.145 0.000 1.019 35 F HN 0.124 8.424 8.300 -0.000 0.000 0.489 36 K N -0.038 120.375 120.400 0.022 0.000 2.097 36 K HA -0.205 4.116 4.320 0.001 0.000 0.205 36 K C 2.053 178.705 176.600 0.087 0.000 1.050 36 K CA 1.193 57.443 56.287 -0.061 0.000 0.938 36 K CB -0.459 31.838 32.500 -0.339 0.000 0.718 36 K HN 0.246 8.496 8.250 -0.000 0.000 0.442 37 Q N 0.487 120.323 119.800 0.060 0.000 2.046 37 Q HA -0.187 4.154 4.340 0.001 0.000 0.200 37 Q C 1.996 178.083 176.000 0.146 0.000 0.975 37 Q CA 1.474 57.318 55.803 0.068 0.000 0.836 37 Q CB -0.490 28.265 28.738 0.029 0.000 0.896 37 Q HN 0.373 8.643 8.270 -0.000 0.000 0.428 38 Y N -0.008 120.349 120.300 0.096 0.000 2.128 38 Y HA -0.223 4.328 4.550 0.001 0.000 0.284 38 Y C 1.969 177.945 175.900 0.126 0.000 1.154 38 Y CA 2.100 60.273 58.100 0.121 0.000 1.149 38 Y CB -0.673 37.904 38.460 0.196 0.000 0.976 38 Y HN 0.183 8.463 8.280 -0.000 0.000 0.505 39 A N 0.692 123.656 122.820 0.240 0.000 1.877 39 A HA -0.220 4.101 4.320 0.001 0.000 0.216 39 A C 2.030 179.635 177.584 0.034 0.000 1.186 39 A CA 1.918 54.032 52.037 0.128 0.000 0.620 39 A CB -0.863 18.389 19.000 0.419 0.000 0.822 39 A HN 0.608 8.758 8.150 -0.000 0.000 0.443 40 N N 0.723 119.468 118.700 0.075 0.000 2.084 40 N HA -0.131 4.609 4.740 0.001 0.000 0.190 40 N C 1.155 176.654 175.510 -0.018 0.000 1.030 40 N CA 1.602 54.671 53.050 0.033 0.000 0.849 40 N CB -0.549 37.958 38.487 0.033 0.000 1.012 40 N HN 0.428 8.808 8.380 -0.000 0.000 0.423 41 D N 0.489 120.866 120.400 -0.038 0.000 2.182 41 D HA -0.073 4.567 4.640 0.001 0.000 0.201 41 D C 0.810 177.046 176.300 -0.108 0.000 0.986 41 D CA 0.854 54.817 54.000 -0.062 0.000 0.847 41 D CB -0.268 40.503 40.800 -0.048 0.000 0.942 41 D HN 0.296 8.666 8.370 -0.000 0.000 0.467 42 N N -0.428 118.163 118.700 -0.183 0.000 2.270 42 N HA 0.100 4.841 4.740 0.001 0.000 0.198 42 N C 1.001 176.444 175.510 -0.112 0.000 1.117 42 N CA 0.596 53.530 53.050 -0.192 0.000 0.845 42 N CB 1.246 39.516 38.487 -0.362 0.000 0.980 42 N HN 0.162 8.542 8.380 -0.000 0.000 0.486 43 G N 0.662 109.420 108.800 -0.069 0.000 2.153 43 G HA2 -0.265 3.696 3.960 0.001 0.000 0.252 43 G HA3 -0.265 3.696 3.960 0.001 0.000 0.252 43 G C 0.025 174.911 174.900 -0.023 0.000 0.994 43 G CA 0.099 45.178 45.100 -0.035 0.000 0.698 43 G HN 0.187 8.477 8.290 -0.000 0.000 0.521 44 V N 0.705 120.606 119.914 -0.023 0.000 2.461 44 V HA 0.508 4.628 4.120 0.001 0.000 0.275 44 V C 0.087 176.212 176.094 0.053 0.000 1.047 44 V CA 0.197 62.494 62.300 -0.006 0.000 0.955 44 V CB 1.745 33.549 31.823 -0.032 0.000 0.988 44 V HN 0.362 8.552 8.190 -0.000 0.000 0.471 45 D N 3.906 124.332 120.400 0.044 0.000 2.408 45 D HA 0.596 5.236 4.640 0.001 0.000 0.261 45 D C 0.163 176.500 176.300 0.063 0.000 1.190 45 D CA 0.086 54.135 54.000 0.083 0.000 0.910 45 D CB 0.898 41.733 40.800 0.058 0.000 1.097 45 D HN 0.645 9.015 8.370 -0.000 0.000 0.522 46 G N 0.477 109.327 108.800 0.082 0.000 3.222 46 G HA2 0.636 4.596 3.960 0.001 0.000 0.263 46 G HA3 0.636 4.596 3.960 0.001 0.000 0.263 46 G C -0.711 174.237 174.900 0.080 0.000 1.312 46 G CA -0.436 44.662 45.100 -0.005 0.000 0.934 46 G HN 0.516 8.806 8.290 -0.000 0.000 0.577 47 V N -3.266 116.644 119.914 -0.006 0.000 2.732 47 V HA 0.871 4.992 4.120 0.001 0.000 0.310 47 V C -1.343 174.753 176.094 0.003 0.000 1.053 47 V CA -1.214 61.165 62.300 0.131 0.000 0.957 47 V CB 1.558 33.441 31.823 0.100 0.000 1.018 47 V HN 0.634 8.824 8.190 -0.000 0.000 0.452 48 W N 1.160 122.509 121.300 0.081 0.000 2.781 48 W HA 0.801 5.462 4.660 0.001 0.000 0.345 48 W C 0.116 176.711 176.519 0.127 0.000 1.085 48 W CA -0.146 57.272 57.345 0.121 0.000 1.198 48 W CB 2.223 31.779 29.460 0.159 0.000 1.423 48 W HN 0.961 9.141 8.180 -0.000 0.000 0.532 49 T N -0.888 113.888 114.554 0.370 0.000 2.916 49 T HA 0.672 5.023 4.350 0.001 0.000 0.292 49 T C -1.898 173.001 174.700 0.332 0.000 1.055 49 T CA -0.741 61.519 62.100 0.266 0.000 1.009 49 T CB 2.241 71.179 68.868 0.116 0.000 1.118 49 T HN 0.353 8.593 8.240 -0.000 0.000 0.497 50 Y N 0.977 121.297 120.300 0.033 0.000 2.421 50 Y HA 0.560 5.110 4.550 0.001 0.000 0.339 50 Y C -1.703 174.106 175.900 -0.152 0.000 0.996 50 Y CA -1.314 56.654 58.100 -0.220 0.000 1.046 50 Y CB 1.990 40.214 38.460 -0.393 0.000 1.226 50 Y HN 0.847 9.127 8.280 -0.000 0.000 0.445 51 D N 4.493 124.331 120.400 -0.938 0.000 2.453 51 D HA 0.138 4.778 4.640 0.001 0.000 0.238 51 D C 0.017 175.705 176.300 -1.021 0.000 1.088 51 D CA -0.109 53.475 54.000 -0.694 0.000 0.854 51 D CB 1.486 42.082 40.800 -0.341 0.000 1.076 51 D HN 0.847 9.217 8.370 -0.000 0.000 0.533 52 D N 2.542 122.458 120.400 -0.806 0.000 2.264 52 D HA -0.046 4.594 4.640 0.001 0.000 0.208 52 D C 1.746 177.927 176.300 -0.199 0.000 0.966 52 D CA 1.078 54.824 54.000 -0.424 0.000 0.864 52 D CB 0.421 41.188 40.800 -0.055 0.000 0.933 52 D HN 0.454 8.824 8.370 -0.000 0.000 0.499 53 A N -0.593 122.111 122.820 -0.194 0.000 1.968 53 A HA -0.061 4.259 4.320 0.001 0.000 0.217 53 A C 2.155 179.678 177.584 -0.102 0.000 1.169 53 A CA 1.928 53.898 52.037 -0.111 0.000 0.638 53 A CB -0.521 18.423 19.000 -0.094 0.000 0.812 53 A HN 0.373 8.523 8.150 -0.000 0.000 0.446 54 T N -4.954 109.517 114.554 -0.137 0.000 3.044 54 T HA 0.206 4.557 4.350 0.001 0.000 0.260 54 T C 0.260 174.921 174.700 -0.066 0.000 1.019 54 T CA 0.232 62.278 62.100 -0.091 0.000 0.921 54 T CB 0.124 68.944 68.868 -0.079 0.000 1.053 54 T HN 0.260 8.500 8.240 -0.000 0.000 0.533 55 K N 1.444 121.795 120.400 -0.081 0.000 3.077 55 K HA -0.116 4.205 4.320 0.001 0.000 0.264 55 K C -0.584 176.183 176.600 0.278 0.000 1.008 55 K CA 0.722 57.084 56.287 0.125 0.000 0.740 55 K CB -2.905 29.561 32.500 -0.056 0.000 1.273 55 K HN 0.592 8.842 8.250 -0.000 0.000 0.477 56 T N 0.631 115.221 114.554 0.061 0.000 2.824 56 T HA 0.655 5.005 4.350 0.001 0.000 0.282 56 T C -0.091 174.679 174.700 0.116 0.000 0.993 56 T CA -0.531 61.665 62.100 0.159 0.000 0.967 56 T CB 0.742 69.637 68.868 0.044 0.000 0.960 56 T HN 0.063 8.303 8.240 -0.000 0.000 0.441 57 F N 1.549 121.695 119.950 0.327 0.000 2.425 57 F HA 0.631 5.158 4.527 -0.001 0.000 0.331 57 F C 0.982 176.832 175.800 0.083 0.000 1.085 57 F CA -0.589 57.618 58.000 0.346 0.000 1.028 57 F CB 1.852 41.124 39.000 0.452 0.000 1.177 57 F HN 0.361 8.661 8.300 -0.000 0.000 0.487 58 T N 2.085 116.785 114.554 0.244 0.000 2.886 58 T HA 0.545 4.896 4.350 0.001 0.000 0.292 58 T C -1.456 173.106 174.700 -0.230 0.000 1.012 58 T CA -0.661 61.428 62.100 -0.019 0.000 0.982 58 T CB 1.927 70.785 68.868 -0.017 0.000 1.018 58 T HN 0.462 8.702 8.240 -0.000 0.000 0.451 59 V N 2.566 122.193 119.914 -0.478 0.000 2.588 59 V HA 0.846 4.966 4.120 0.001 0.000 0.304 59 V C -0.682 175.166 176.094 -0.411 0.000 1.042 59 V CA -0.135 61.688 62.300 -0.796 0.000 0.877 59 V CB 2.017 32.969 31.823 -1.452 0.000 0.996 59 V HN 0.978 9.168 8.190 -0.000 0.000 0.425 60 T N 4.937 119.304 114.554 -0.311 0.000 2.893 60 T HA 0.591 4.942 4.350 0.001 0.000 0.293 60 T C -0.557 174.063 174.700 -0.132 0.000 1.027 60 T CA -0.404 61.592 62.100 -0.173 0.000 0.988 60 T CB 1.624 70.430 68.868 -0.105 0.000 1.043 60 T HN 0.865 9.105 8.240 -0.000 0.000 0.461 61 E N 0.000 120.144 120.200 -0.093 0.000 2.725 61 E HA 0.000 4.350 4.350 0.001 0.000 0.291 61 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 61 E CB 0.000 29.672 29.700 -0.046 0.000 0.812 61 E HN 0.000 8.360 8.360 -0.000 0.000 0.440