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 1i6f_1_A DATA FIRST_RESID 1 DATA SEQUENCE KDGYPVDSKG cKLScVANNY cDNQcKMKKA SGGHcYAMSc YcEGLPENAK DATA SEQUENCE VSDSATNIcG 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 K HA 0.000 4.294 4.320 -0.043 0.000 0.191 1 K C 0.000 176.529 176.600 -0.119 0.000 0.988 1 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 1 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 2 D N 0.413 120.743 120.400 -0.117 0.000 2.272 2 D HA 0.783 5.335 4.640 -0.415 -0.160 0.247 2 D C 0.141 176.255 176.300 -0.310 0.000 0.990 2 D CA -1.732 52.100 54.000 -0.279 0.000 0.931 2 D CB 2.530 43.280 40.800 -0.083 0.000 1.195 2 D HN -0.060 8.278 8.370 -0.053 0.000 0.477 3 G N -3.066 105.263 108.800 -0.784 0.000 2.317 3 G HA2 0.192 4.183 3.960 0.050 0.000 0.293 3 G HA3 0.192 4.084 3.960 -0.114 0.000 0.293 3 G C -3.149 171.322 174.900 -0.714 0.000 1.287 3 G CA 0.471 45.337 45.100 -0.389 0.000 0.850 3 G HN -0.083 7.351 8.290 -1.425 0.000 0.515 4 Y N -2.024 118.266 120.300 -0.017 0.000 2.341 4 Y HA 0.712 5.354 4.550 -0.061 -0.128 0.337 4 Y C -1.964 173.905 175.900 -0.053 0.000 1.014 4 Y CA -2.847 55.249 58.100 -0.007 0.000 1.111 4 Y CB 1.581 40.103 38.460 0.104 0.000 1.194 4 Y HN -0.201 8.372 8.280 0.488 0.000 0.462 5 P HA 0.197 4.751 4.420 -0.018 -0.144 0.275 5 P C -1.139 176.187 177.300 0.043 0.000 1.227 5 P CA -0.464 62.635 63.100 -0.002 0.000 0.781 5 P CB 0.999 32.665 31.700 -0.057 0.000 0.906 6 V N -3.130 116.803 119.914 0.032 0.000 3.103 6 V HA 0.892 5.186 4.120 0.047 -0.145 0.318 6 V C -0.767 175.343 176.094 0.027 0.000 1.114 6 V CA -3.290 59.032 62.300 0.037 0.000 1.020 6 V CB 2.864 34.707 31.823 0.034 0.000 1.085 6 V HN -0.115 8.085 8.190 0.017 0.000 0.446 7 D N -1.679 118.739 120.400 0.030 0.000 2.478 7 D HA 0.166 4.823 4.640 0.028 0.000 0.274 7 D C 1.681 177.993 176.300 0.020 0.000 1.234 7 D CA -1.393 52.623 54.000 0.027 0.000 1.069 7 D CB 0.831 41.650 40.800 0.032 0.000 1.113 7 D HN -0.326 8.131 8.370 0.032 -0.068 0.571 8 S N -3.343 112.367 115.700 0.018 0.000 2.465 8 S HA -0.322 4.154 4.470 0.011 0.000 0.241 8 S C 0.922 175.529 174.600 0.012 0.000 1.000 8 S CA 2.529 60.737 58.200 0.013 0.000 0.964 8 S CB -0.492 62.716 63.200 0.012 0.000 0.763 8 S HN 0.263 8.584 8.310 0.020 0.000 0.512 9 K N 0.675 121.084 120.400 0.014 0.000 2.323 9 K HA -0.024 4.302 4.320 0.010 0.000 0.197 9 K C 0.477 177.085 176.600 0.013 0.000 1.043 9 K CA -0.057 56.237 56.287 0.012 0.000 0.997 9 K CB 0.497 33.005 32.500 0.013 0.000 0.807 9 K HN -0.629 7.745 8.250 0.017 -0.113 0.497 10 G N -1.499 107.310 108.800 0.016 0.000 2.131 10 G HA2 -0.232 3.739 3.960 0.018 0.000 0.201 10 G HA3 -0.232 3.736 3.960 0.014 0.000 0.201 10 G C -0.498 174.413 174.900 0.019 0.000 1.000 10 G CA -0.304 44.806 45.100 0.017 0.000 0.680 10 G HN -0.122 8.284 8.290 0.018 -0.105 0.514 11 c N 0.533 119.146 118.600 0.021 0.000 2.341 11 c HA 0.165 4.744 4.570 0.015 0.000 0.338 11 c C 0.216 174.326 174.090 0.033 0.000 1.257 11 c CA -1.396 54.946 56.329 0.021 0.000 1.883 11 c CB 1.506 44.029 42.510 0.020 0.000 2.334 11 c HN 0.231 8.938 8.230 0.022 -0.464 0.524 12 K N 1.414 121.832 120.400 0.030 0.000 2.527 12 K HA -0.178 4.341 4.320 0.082 -0.150 0.278 12 K C -0.284 176.356 176.600 0.067 0.000 0.981 12 K CA 0.765 57.085 56.287 0.055 0.000 1.009 12 K CB 0.224 32.734 32.500 0.016 0.000 0.895 12 K HN 0.319 8.577 8.250 0.013 0.000 0.493 13 L N 4.983 126.257 121.223 0.085 0.000 2.325 13 L HA 0.148 4.542 4.340 0.090 0.000 0.284 13 L C -1.028 175.912 176.870 0.116 0.000 1.089 13 L CA -0.507 54.388 54.840 0.091 0.000 0.836 13 L CB 0.706 42.804 42.059 0.065 0.000 1.184 13 L HN 0.154 8.442 8.230 0.096 0.000 0.444 14 S N 6.466 122.238 115.700 0.121 0.000 2.552 14 S HA 0.088 4.853 4.470 0.112 -0.228 0.289 14 S C -0.435 174.286 174.600 0.201 0.000 1.304 14 S CA 1.771 60.049 58.200 0.130 0.000 1.063 14 S CB 0.437 63.696 63.200 0.099 0.000 0.848 14 S HN 0.085 8.457 8.310 0.104 0.000 0.499 15 c N 1.468 120.180 118.600 0.187 0.000 2.507 15 c HA 0.422 5.265 4.570 0.454 0.000 0.319 15 c C -0.707 173.503 174.090 0.200 0.000 1.208 15 c CA -1.922 54.562 56.329 0.259 0.000 1.619 15 c CB 3.176 45.780 42.510 0.156 0.000 2.230 15 c HN 0.081 8.274 8.230 0.149 0.126 0.492 16 V N 1.406 121.453 119.914 0.222 0.000 3.604 16 V HA 0.138 4.312 4.120 0.090 0.000 0.277 16 V C -1.534 174.628 176.094 0.114 0.000 1.399 16 V CA 0.503 62.874 62.300 0.118 0.000 1.034 16 V CB 0.481 32.345 31.823 0.068 0.000 0.824 16 V HN 0.606 9.003 8.190 0.346 0.000 0.439 17 A N -1.346 121.580 122.820 0.175 0.000 2.539 17 A HA 0.160 4.538 4.320 0.096 0.000 0.296 17 A C -1.547 176.136 177.584 0.165 0.000 1.073 17 A CA -0.851 51.271 52.037 0.141 0.000 0.700 17 A CB 2.362 21.436 19.000 0.125 0.000 1.296 17 A HN -0.790 7.525 8.150 0.275 0.000 0.405 18 N N 1.257 120.032 118.700 0.125 0.000 2.135 18 N HA -0.229 4.682 4.740 0.150 -0.081 0.186 18 N C 1.339 176.919 175.510 0.118 0.000 1.027 18 N CA 2.712 55.839 53.050 0.129 0.000 0.849 18 N CB -0.580 37.973 38.487 0.110 0.000 1.002 18 N HN 0.540 8.979 8.380 0.098 0.000 0.425 19 N N -0.509 118.260 118.700 0.114 0.000 2.094 19 N HA -0.348 4.442 4.740 0.084 0.000 0.191 19 N C 1.550 177.153 175.510 0.155 0.000 1.023 19 N CA 3.325 56.441 53.050 0.109 0.000 0.857 19 N CB -1.656 36.888 38.487 0.095 0.000 1.013 19 N HN 0.506 8.949 8.380 0.104 0.000 0.426 20 Y N 1.388 121.707 120.300 0.032 0.000 2.081 20 Y HA -0.373 4.188 4.550 0.019 0.000 0.280 20 Y C 1.827 177.741 175.900 0.023 0.000 1.163 20 Y CA 2.316 60.431 58.100 0.025 0.000 1.135 20 Y CB -0.460 38.017 38.460 0.028 0.000 0.970 20 Y HN -0.260 8.184 8.280 0.278 0.003 0.498 21 c N -1.068 117.387 118.600 -0.242 0.000 2.429 21 c HA -0.280 3.935 4.570 -0.591 0.000 0.277 21 c C 2.307 176.302 174.090 -0.159 0.000 1.262 21 c CA 3.493 59.616 56.329 -0.343 0.000 1.733 21 c CB -2.150 40.241 42.510 -0.198 0.000 2.010 21 c HN -0.504 7.704 8.230 -0.037 0.000 0.483 22 D N 0.840 121.215 120.400 -0.041 0.000 2.127 22 D HA -0.388 4.356 4.640 -0.008 -0.108 0.190 22 D C 1.996 178.283 176.300 -0.022 0.000 1.000 22 D CA 3.650 57.645 54.000 -0.008 0.000 0.839 22 D CB 0.114 40.936 40.800 0.036 0.000 0.955 22 D HN 0.255 8.627 8.370 0.003 0.000 0.446 23 N N -1.157 117.545 118.700 0.003 0.000 2.039 23 N HA -0.351 4.395 4.740 0.011 0.000 0.193 23 N C 2.091 177.588 175.510 -0.022 0.000 1.044 23 N CA 2.887 55.944 53.050 0.012 0.000 0.847 23 N CB 0.015 38.540 38.487 0.062 0.000 1.030 23 N HN -0.541 7.857 8.380 0.031 0.000 0.422 24 Q N 0.464 120.231 119.800 -0.055 0.000 1.998 24 Q HA -0.362 3.957 4.340 -0.035 0.000 0.209 24 Q C 2.462 178.400 176.000 -0.104 0.000 1.002 24 Q CA 3.293 59.041 55.803 -0.092 0.000 0.858 24 Q CB -0.169 28.426 28.738 -0.239 0.000 0.932 24 Q HN -0.412 7.825 8.270 -0.055 0.000 0.416 25 c N -1.329 117.185 118.600 -0.143 0.000 2.376 25 c HA -0.353 4.122 4.570 -0.159 0.000 0.275 25 c C 2.714 176.748 174.090 -0.093 0.000 1.200 25 c CA 3.005 59.250 56.329 -0.140 0.000 1.756 25 c CB -1.975 40.438 42.510 -0.162 0.000 2.050 25 c HN 0.126 8.249 8.230 -0.179 0.000 0.460 26 K N 0.688 121.048 120.400 -0.066 0.000 2.034 26 K HA -0.368 4.093 4.320 -0.043 -0.167 0.214 26 K C 2.840 179.417 176.600 -0.039 0.000 1.051 26 K CA 2.986 59.247 56.287 -0.043 0.000 0.931 26 K CB -0.152 32.334 32.500 -0.023 0.000 0.715 26 K HN -0.302 7.909 8.250 -0.064 0.000 0.446 27 M N -2.284 117.296 119.600 -0.034 0.000 2.267 27 M HA -0.245 4.224 4.480 -0.019 0.000 0.263 27 M C 1.467 177.746 176.300 -0.035 0.000 1.063 27 M CA 3.059 58.344 55.300 -0.026 0.000 1.090 27 M CB 0.036 32.626 32.600 -0.017 0.000 1.392 27 M HN -0.357 7.913 8.290 -0.033 0.000 0.422 28 K N -3.463 116.906 120.400 -0.053 0.000 2.504 28 K HA 0.112 4.403 4.320 -0.048 0.000 0.199 28 K C -0.879 175.683 176.600 -0.063 0.000 1.028 28 K CA -0.817 55.434 56.287 -0.060 0.000 1.164 28 K CB -0.273 32.177 32.500 -0.083 0.000 0.877 28 K HN -0.364 7.695 8.250 -0.063 0.153 0.508 29 K N -3.775 116.593 120.400 -0.052 0.000 3.167 29 K HA -0.466 3.831 4.320 -0.039 0.000 0.272 29 K C -2.219 174.343 176.600 -0.063 0.000 1.137 29 K CA 0.649 56.907 56.287 -0.049 0.000 0.800 29 K CB -1.955 30.519 32.500 -0.044 0.000 1.253 29 K HN 0.011 8.035 8.250 -0.045 0.200 0.497 30 A N -3.938 118.836 122.820 -0.076 0.000 2.299 30 A HA 0.243 4.391 4.320 -0.100 0.112 0.332 30 A C -1.562 175.982 177.584 -0.067 0.000 1.131 30 A CA -0.864 51.115 52.037 -0.095 0.000 0.844 30 A CB 3.048 21.963 19.000 -0.142 0.000 1.251 30 A HN -0.570 7.537 8.150 -0.071 0.000 0.486 31 S N -0.746 114.918 115.700 -0.060 0.000 2.564 31 S HA 0.186 4.642 4.470 -0.022 0.000 0.231 31 S C 0.985 175.581 174.600 -0.006 0.000 1.067 31 S CA 0.297 58.481 58.200 -0.027 0.000 0.908 31 S CB 1.433 64.621 63.200 -0.020 0.000 0.809 31 S HN 0.880 9.011 8.310 -0.076 0.133 0.491 32 G N 3.256 112.052 108.800 -0.007 0.000 3.288 32 G HA2 0.236 4.256 3.960 0.099 0.000 0.337 32 G HA3 0.236 4.267 3.960 0.118 0.000 0.337 32 G C -1.512 173.421 174.900 0.054 0.000 1.142 32 G CA -0.592 44.554 45.100 0.077 0.000 1.304 32 G HN -0.457 7.733 8.290 -0.045 0.073 0.475 33 G N 2.687 111.502 108.800 0.025 0.000 2.347 33 G HA2 0.490 4.530 3.960 -0.222 0.000 0.314 33 G HA3 0.490 4.391 3.960 -0.098 0.000 0.314 33 G C -1.839 173.080 174.900 0.030 0.000 1.126 33 G CA -0.989 44.062 45.100 -0.082 0.000 0.929 33 G HN -0.427 7.887 8.290 0.040 0.000 0.441 34 H N 0.671 119.770 119.070 0.048 0.000 2.948 34 H HA 0.377 4.966 4.556 0.056 0.000 0.315 34 H C -2.630 172.776 175.328 0.130 0.000 1.360 34 H CA -1.622 54.480 56.048 0.090 0.000 1.125 34 H CB 1.855 31.701 29.762 0.140 0.000 1.844 34 H HN 0.457 8.406 8.280 -0.552 0.000 0.529 35 c N 0.980 119.765 118.600 0.307 0.000 2.307 35 c HA 0.189 4.864 4.570 0.175 0.000 0.340 35 c C -1.703 172.613 174.090 0.377 0.000 1.275 35 c CA -0.666 55.811 56.329 0.246 0.000 1.811 35 c CB -0.642 41.965 42.510 0.161 0.000 2.372 35 c HN -0.004 8.758 8.230 0.311 -0.346 0.531 36 Y N 7.347 127.800 120.300 0.256 0.000 2.513 36 Y HA 0.085 4.741 4.550 0.176 0.000 0.340 36 Y C -1.072 174.927 175.900 0.166 0.000 1.055 36 Y CA 0.271 58.508 58.100 0.228 0.000 1.020 36 Y CB 4.307 42.956 38.460 0.315 0.000 1.301 36 Y HN 0.704 9.216 8.280 0.386 0.000 0.453 37 A N 7.572 130.535 122.820 0.238 0.000 2.783 37 A HA -0.325 4.057 4.320 0.103 0.000 0.292 37 A C -0.184 177.464 177.584 0.107 0.000 1.495 37 A CA 1.139 53.276 52.037 0.168 0.000 0.787 37 A CB -1.440 17.688 19.000 0.213 0.000 1.017 37 A HN 0.829 8.977 8.150 -0.003 0.000 0.516 38 M N -7.961 111.692 119.600 0.088 0.000 2.835 38 M HA -0.399 4.126 4.480 0.075 0.000 0.177 38 M C -1.399 174.966 176.300 0.110 0.000 0.640 38 M CA 1.581 56.929 55.300 0.080 0.000 0.635 38 M CB -1.056 31.573 32.600 0.049 0.000 2.307 38 M HN 0.207 8.525 8.290 0.064 0.011 0.400 39 S N -3.472 112.326 115.700 0.163 0.000 2.536 39 S HA 0.425 5.104 4.470 0.149 -0.119 0.287 39 S C -1.345 173.424 174.600 0.281 0.000 1.101 39 S CA -0.749 57.568 58.200 0.196 0.000 0.950 39 S CB 3.132 66.415 63.200 0.138 0.000 1.056 39 S HN -0.259 7.965 8.310 0.202 0.207 0.481 40 c N 4.818 123.535 118.600 0.196 0.000 2.644 40 c HA 0.203 4.907 4.570 0.027 -0.118 0.417 40 c C -1.445 172.707 174.090 0.104 0.000 1.304 40 c CA 0.641 57.009 56.329 0.065 0.000 2.035 40 c CB -0.220 42.232 42.510 -0.097 0.000 2.673 40 c HN 0.666 8.885 8.230 0.158 0.105 0.602 41 Y N 7.805 127.901 120.300 -0.341 0.000 2.396 41 Y HA 0.459 4.751 4.550 -0.682 -0.151 0.332 41 Y C -2.210 173.326 175.900 -0.607 0.000 1.034 41 Y CA -1.053 56.658 58.100 -0.648 0.000 1.057 41 Y CB 3.404 41.373 38.460 -0.818 0.000 1.220 41 Y HN 0.267 8.413 8.280 -0.224 0.000 0.440 42 c N 7.063 125.089 118.600 -0.956 0.000 2.411 42 c HA 0.559 5.048 4.570 -0.426 -0.175 0.330 42 c C -1.662 172.016 174.090 -0.687 0.000 1.224 42 c CA -1.591 54.370 56.329 -0.613 0.000 1.770 42 c CB 3.011 45.278 42.510 -0.406 0.000 2.297 42 c HN 0.379 7.960 8.230 -1.081 0.000 0.507 43 E N 2.043 122.042 120.200 -0.335 0.000 2.102 43 E HA 0.009 4.309 4.350 -0.291 -0.125 0.263 43 E C -0.258 176.261 176.600 -0.135 0.000 0.894 43 E CA -0.474 55.804 56.400 -0.204 0.000 0.746 43 E CB 0.785 30.479 29.700 -0.011 0.000 1.129 43 E HN 0.536 8.703 8.360 -0.213 0.065 0.416 44 G N 5.822 114.537 108.800 -0.142 0.000 2.173 44 G HA2 -0.307 3.610 3.960 -0.072 0.000 0.142 44 G HA3 -0.307 3.608 3.960 -0.076 0.000 0.142 44 G C -1.030 173.808 174.900 -0.103 0.000 1.019 44 G CA -0.312 44.732 45.100 -0.093 0.000 0.699 44 G HN 0.295 8.523 8.290 -0.180 -0.046 0.495 45 L N 0.569 121.706 121.223 -0.144 0.000 2.472 45 L HA 0.002 4.272 4.340 -0.116 0.000 0.273 45 L C -1.378 175.441 176.870 -0.085 0.000 1.254 45 L CA -0.641 54.124 54.840 -0.126 0.000 0.823 45 L CB -0.417 41.543 42.059 -0.166 0.000 1.096 45 L HN -0.309 7.805 8.230 -0.192 0.000 0.521 46 P HA 0.147 4.541 4.420 -0.043 0.000 0.275 46 P C 0.013 177.287 177.300 -0.043 0.000 1.228 46 P CA -0.985 62.086 63.100 -0.048 0.000 0.786 46 P CB 0.922 32.598 31.700 -0.040 0.000 0.927 47 E N 1.158 121.338 120.200 -0.033 0.000 2.396 47 E HA -0.324 4.009 4.350 -0.027 0.000 0.200 47 E C -0.019 176.568 176.600 -0.022 0.000 1.023 47 E CA 2.748 59.133 56.400 -0.025 0.000 0.857 47 E CB -0.052 29.637 29.700 -0.019 0.000 0.775 47 E HN 0.554 8.896 8.360 -0.030 0.000 0.525 48 N N -2.670 116.017 118.700 -0.023 0.000 2.275 48 N HA 0.015 4.747 4.740 -0.014 0.000 0.236 48 N C -1.250 174.247 175.510 -0.021 0.000 1.154 48 N CA -1.224 51.816 53.050 -0.018 0.000 0.866 48 N CB -0.966 37.511 38.487 -0.015 0.000 1.093 48 N HN -0.205 8.094 8.380 -0.026 0.066 0.515 49 A N 1.233 124.035 122.820 -0.031 0.000 2.366 49 A HA 0.005 4.305 4.320 -0.034 0.000 0.249 49 A C -0.972 176.597 177.584 -0.025 0.000 1.084 49 A CA -0.049 51.966 52.037 -0.036 0.000 0.794 49 A CB 0.948 19.913 19.000 -0.059 0.000 1.034 49 A HN -0.209 7.756 8.150 -0.035 0.164 0.491 50 K N 2.743 123.130 120.400 -0.021 0.000 2.244 50 K HA 0.294 4.613 4.320 -0.002 0.000 0.263 50 K C -1.569 175.031 176.600 -0.000 0.000 1.103 50 K CA -0.829 55.454 56.287 -0.007 0.000 0.966 50 K CB -0.427 32.071 32.500 -0.004 0.000 1.429 50 K HN 0.142 8.376 8.250 -0.027 0.000 0.434 51 V N -0.240 119.680 119.914 0.011 0.000 3.167 51 V HA 0.948 5.212 4.120 0.051 -0.113 0.310 51 V C -1.422 174.715 176.094 0.071 0.000 1.207 51 V CA -3.926 58.400 62.300 0.043 0.000 1.059 51 V CB 3.350 35.183 31.823 0.017 0.000 1.079 51 V HN -0.558 7.637 8.190 0.009 0.000 0.446 52 S N 0.078 115.850 115.700 0.120 0.000 2.499 52 S HA 0.170 4.675 4.470 0.058 0.000 0.279 52 S C 0.479 175.154 174.600 0.125 0.000 1.219 52 S CA -0.856 57.400 58.200 0.092 0.000 1.062 52 S CB 0.826 64.060 63.200 0.057 0.000 0.978 52 S HN -0.179 8.237 8.310 0.176 0.000 0.489 53 D N 4.949 125.396 120.400 0.079 0.000 2.538 53 D HA 0.068 4.779 4.640 0.119 0.000 0.234 53 D C -0.938 175.401 176.300 0.066 0.000 1.191 53 D CA -1.038 53.013 54.000 0.084 0.000 0.828 53 D CB -1.162 39.669 40.800 0.052 0.000 0.981 53 D HN 0.336 8.738 8.370 0.053 0.000 0.490 54 S N -1.703 114.025 115.700 0.048 0.000 2.566 54 S HA 0.155 4.636 4.470 0.018 0.000 0.273 54 S C -0.398 174.163 174.600 -0.065 0.000 1.157 54 S CA -0.814 57.388 58.200 0.004 0.000 0.938 54 S CB 2.340 65.536 63.200 -0.007 0.000 1.087 54 S HN -0.752 7.483 8.310 0.054 0.107 0.474 55 A N 2.578 125.352 122.820 -0.076 0.000 2.235 55 A HA 0.092 4.188 4.320 -0.373 0.000 0.208 55 A C -0.384 177.115 177.584 -0.141 0.000 1.172 55 A CA 1.093 53.021 52.037 -0.181 0.000 0.786 55 A CB 0.153 19.094 19.000 -0.099 0.000 0.804 55 A HN 0.562 8.694 8.150 -0.029 0.000 0.479 56 T N -2.175 112.325 114.554 -0.090 0.000 3.504 56 T HA 0.069 4.377 4.350 -0.069 0.000 0.286 56 T C -1.374 173.296 174.700 -0.050 0.000 1.530 56 T CA -0.852 61.210 62.100 -0.063 0.000 1.652 56 T CB -0.847 67.998 68.868 -0.038 0.000 0.895 56 T HN -0.456 7.644 8.240 -0.072 0.097 0.674 57 N N 3.438 122.101 118.700 -0.062 0.000 2.483 57 N HA 0.198 4.921 4.740 -0.028 0.000 0.285 57 N C -0.950 174.542 175.510 -0.031 0.000 1.210 57 N CA -0.533 52.493 53.050 -0.039 0.000 0.931 57 N CB 1.785 40.247 38.487 -0.042 0.000 1.220 57 N HN 0.064 8.390 8.380 -0.090 0.000 0.542 58 I N -0.052 120.507 120.570 -0.018 0.000 2.503 58 I HA 0.101 4.263 4.170 -0.014 0.000 0.282 58 I C -0.865 175.248 176.117 -0.006 0.000 1.059 58 I CA -0.337 60.955 61.300 -0.012 0.000 1.081 58 I CB 1.456 39.450 38.000 -0.010 0.000 1.210 58 I HN 0.092 8.293 8.210 -0.015 0.000 0.450 59 c N 8.459 127.057 118.600 -0.004 0.000 2.514 59 c HA 0.132 4.703 4.570 0.002 0.000 0.392 59 c C 0.132 174.223 174.090 0.003 0.000 1.294 59 c CA 0.768 57.098 56.329 0.002 0.000 1.957 59 c CB -1.516 40.997 42.510 0.006 0.000 2.541 59 c HN 0.555 8.782 8.230 -0.005 0.000 0.569 60 G N 0.000 108.802 108.800 0.003 0.000 5.446 60 G HA2 0.000 nan 3.960 nan 0.000 0.244 60 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 60 G CA 0.000 45.102 45.100 0.003 0.000 0.502 60 G HN 0.000 8.292 8.290 0.003 0.000 0.925