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 1kg1_1_A DATA FIRST_RESID 1 DATA SEQUENCE DRcRYTLccD GALKAVSAcL HESEScLVPG DccRGKSRLT LcSYGEGGNG DATA SEQUENCE FQcPTGYRQc 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 D HA 0.000 4.646 4.640 0.010 0.000 0.175 1 D C 0.000 176.311 176.300 0.018 0.000 2.045 1 D CA 0.000 54.005 54.000 0.008 0.000 0.868 1 D CB 0.000 40.810 40.800 0.017 0.000 0.688 2 R N 0.856 121.383 120.500 0.046 0.000 2.560 2 R HA 0.299 4.677 4.340 0.064 0.000 0.270 2 R C 0.848 177.212 176.300 0.107 0.000 1.074 2 R CA -0.741 55.404 56.100 0.075 0.000 1.140 2 R CB 0.223 30.577 30.300 0.090 0.000 1.073 2 R HN 0.059 8.357 8.270 0.047 0.000 0.527 3 c N -0.261 118.425 118.600 0.143 0.000 2.796 3 c HA -0.114 4.670 4.570 0.357 0.000 0.394 3 c C 0.613 174.740 174.090 0.062 0.000 1.276 3 c CA -0.560 55.859 56.329 0.149 0.000 2.038 3 c CB 0.267 42.742 42.510 -0.058 0.000 2.709 3 c HN 0.380 8.692 8.230 0.137 0.000 0.709 4 R N 3.175 123.689 120.500 0.023 0.000 2.287 4 R HA 0.256 4.673 4.340 0.129 0.000 0.316 4 R C -0.696 175.621 176.300 0.028 0.000 1.050 4 R CA -1.431 54.706 56.100 0.061 0.000 0.983 4 R CB 1.156 31.489 30.300 0.056 0.000 1.140 4 R HN -0.169 8.102 8.270 0.001 0.000 0.528 5 Y N 6.465 126.757 120.300 -0.013 0.000 2.849 5 Y HA -0.136 4.621 4.550 -0.037 -0.229 0.362 5 Y C 0.604 176.491 175.900 -0.021 0.000 1.320 5 Y CA 1.678 59.765 58.100 -0.023 0.000 1.678 5 Y CB -0.954 37.497 38.460 -0.014 0.000 1.220 5 Y HN 0.343 8.884 8.280 0.436 0.000 0.518 6 T N 5.889 120.476 114.554 0.054 0.000 2.950 6 T HA 0.226 4.606 4.350 0.050 0.000 0.288 6 T C -1.512 173.207 174.700 0.033 0.000 1.035 6 T CA -1.137 60.983 62.100 0.033 0.000 1.028 6 T CB 2.712 71.576 68.868 -0.007 0.000 1.109 6 T HN 0.600 8.825 8.240 -0.026 0.000 0.514 7 L N 2.607 123.843 121.223 0.021 0.000 2.264 7 L HA 0.318 4.856 4.340 0.027 -0.182 0.287 7 L C -0.724 176.148 176.870 0.003 0.000 1.039 7 L CA -0.275 54.575 54.840 0.016 0.000 0.829 7 L CB 0.221 42.287 42.059 0.012 0.000 1.211 7 L HN 0.334 8.572 8.230 0.014 0.000 0.427 8 c N 3.340 121.943 118.600 0.006 0.000 2.913 8 c HA 0.280 4.852 4.570 0.003 0.000 0.322 8 c C -1.855 172.249 174.090 0.024 0.000 1.292 8 c CA -1.148 55.185 56.329 0.006 0.000 1.649 8 c CB 4.010 46.516 42.510 -0.008 0.000 2.139 8 c HN 0.570 8.807 8.230 0.011 0.000 0.475 9 c N 0.640 119.267 118.600 0.045 0.000 2.366 9 c HA 0.215 4.819 4.570 0.056 0.000 0.345 9 c C -0.334 173.799 174.090 0.073 0.000 1.209 9 c CA 1.024 57.396 56.329 0.073 0.000 2.050 9 c CB 2.154 44.739 42.510 0.126 0.000 2.359 9 c HN 0.641 8.787 8.230 0.046 0.112 0.527 10 D N 1.002 121.444 120.400 0.070 0.000 2.348 10 D HA -0.083 4.585 4.640 0.047 0.000 0.211 10 D C 0.828 177.188 176.300 0.101 0.000 0.998 10 D CA 0.566 54.603 54.000 0.062 0.000 0.873 10 D CB 0.301 41.126 40.800 0.042 0.000 0.925 10 D HN 0.420 8.827 8.370 0.063 0.000 0.524 11 G N -0.597 108.294 108.800 0.151 0.000 2.320 11 G HA2 -0.256 3.901 3.960 0.329 0.000 0.242 11 G HA3 -0.256 3.887 3.960 0.305 0.000 0.242 11 G C -1.109 173.840 174.900 0.083 0.000 1.033 11 G CA 0.305 45.541 45.100 0.227 0.000 0.620 11 G HN -0.179 8.153 8.290 0.140 0.043 0.517 12 A N -1.780 121.075 122.820 0.058 0.000 3.158 12 A HA 0.264 4.586 4.320 0.002 0.000 0.302 12 A C -1.680 175.915 177.584 0.019 0.000 1.162 12 A CA -0.027 52.023 52.037 0.022 0.000 0.824 12 A CB 0.176 19.189 19.000 0.022 0.000 1.322 12 A HN -0.328 7.752 8.150 0.065 0.109 0.510 13 L N 0.076 121.309 121.223 0.016 0.000 1.330 13 L HA 0.294 4.640 4.340 0.009 0.000 0.038 13 L C -2.037 174.841 176.870 0.013 0.000 1.656 13 L CA 1.121 55.969 54.840 0.014 0.000 1.034 13 L CB 0.807 42.877 42.059 0.019 0.000 1.964 13 L HN 0.111 8.349 8.230 0.013 0.000 0.408 14 K N -1.019 119.393 120.400 0.020 0.000 2.707 14 K HA 0.089 4.420 4.320 0.019 0.000 0.275 14 K C -1.422 175.193 176.600 0.026 0.000 1.060 14 K CA -0.461 55.837 56.287 0.019 0.000 0.969 14 K CB 1.077 33.584 32.500 0.013 0.000 1.379 14 K HN -0.210 8.056 8.250 0.026 0.000 0.409 15 A N 4.809 127.646 122.820 0.029 0.000 2.566 15 A HA -0.162 4.308 4.320 0.037 -0.128 0.245 15 A C -0.799 176.799 177.584 0.023 0.000 1.056 15 A CA 1.042 53.096 52.037 0.029 0.000 0.757 15 A CB 0.407 19.422 19.000 0.026 0.000 0.979 15 A HN 0.236 8.403 8.150 0.028 0.000 0.508 16 V N 2.746 122.675 119.914 0.025 0.000 3.103 16 V HA 0.331 4.466 4.120 0.025 0.000 0.311 16 V C -1.574 174.541 176.094 0.035 0.000 1.322 16 V CA -2.478 59.839 62.300 0.028 0.000 1.063 16 V CB 3.648 35.488 31.823 0.029 0.000 1.090 16 V HN 0.754 8.959 8.190 0.026 0.000 0.462 17 S N 1.094 116.828 115.700 0.055 0.000 2.480 17 S HA 0.702 5.409 4.470 0.066 -0.197 0.286 17 S C -1.215 173.441 174.600 0.093 0.000 1.180 17 S CA -0.139 58.115 58.200 0.090 0.000 1.075 17 S CB 0.855 64.139 63.200 0.139 0.000 0.996 17 S HN -0.065 8.279 8.310 0.056 0.000 0.487 18 A N 4.005 126.845 122.820 0.033 0.000 2.384 18 A HA 0.336 4.636 4.320 -0.034 0.000 0.312 18 A C -2.450 174.995 177.584 -0.231 0.000 1.113 18 A CA -1.321 50.679 52.037 -0.061 0.000 0.779 18 A CB 2.852 21.810 19.000 -0.069 0.000 1.307 18 A HN 0.973 9.033 8.150 0.022 0.104 0.436 19 c N 2.676 121.044 118.600 -0.388 0.000 2.116 19 c HA 0.163 4.214 4.570 -0.866 0.000 0.367 19 c C -1.189 172.607 174.090 -0.490 0.000 1.039 19 c CA -1.395 54.549 56.329 -0.643 0.000 1.465 19 c CB -3.566 38.512 42.510 -0.719 0.000 1.783 19 c HN 0.183 8.244 8.230 -0.281 0.000 0.470 20 L N 5.307 126.279 121.223 -0.418 0.000 2.319 20 L HA 0.594 4.572 4.340 -0.603 0.000 0.267 20 L C -2.115 174.515 176.870 -0.401 0.000 1.011 20 L CA -1.575 53.006 54.840 -0.433 0.000 0.818 20 L CB 3.543 45.468 42.059 -0.225 0.000 1.316 20 L HN -0.534 7.496 8.230 -0.333 0.000 0.432 21 H N 1.762 120.793 119.070 -0.065 0.000 2.523 21 H HA 0.268 4.796 4.556 -0.048 0.000 0.345 21 H C 1.188 176.496 175.328 -0.033 0.000 1.261 21 H CA -1.017 55.003 56.048 -0.046 0.000 1.343 21 H CB 2.140 31.878 29.762 -0.039 0.000 1.650 21 H HN 0.491 8.531 8.280 -0.401 0.000 0.591 22 E N 0.602 120.871 120.200 0.115 0.000 2.150 22 E HA -0.166 4.203 4.350 0.033 0.000 0.193 22 E C 0.937 177.563 176.600 0.044 0.000 0.985 22 E CA 3.032 59.464 56.400 0.052 0.000 0.814 22 E CB -0.094 29.628 29.700 0.038 0.000 0.752 22 E HN 0.414 8.856 8.360 0.136 0.000 0.466 23 S N -3.308 112.430 115.700 0.063 0.000 2.607 23 S HA -0.043 4.441 4.470 0.023 0.000 0.224 23 S C -0.777 173.848 174.600 0.041 0.000 0.969 23 S CA 1.071 59.295 58.200 0.040 0.000 0.927 23 S CB 0.251 63.468 63.200 0.029 0.000 0.772 23 S HN -0.165 8.189 8.310 0.096 0.014 0.533 24 E N 0.044 120.271 120.200 0.045 0.000 2.277 24 E HA 0.194 4.551 4.350 0.012 0.000 0.266 24 E C -1.941 174.652 176.600 -0.012 0.000 0.901 24 E CA -1.417 54.991 56.400 0.014 0.000 0.782 24 E CB 3.038 32.741 29.700 0.004 0.000 1.228 24 E HN -0.554 7.623 8.360 0.056 0.216 0.424 25 S N 1.208 116.895 115.700 -0.022 0.000 2.709 25 S HA 0.285 4.738 4.470 -0.028 0.000 0.302 25 S C -1.313 173.264 174.600 -0.039 0.000 1.127 25 S CA -1.349 56.834 58.200 -0.029 0.000 0.905 25 S CB 2.333 65.518 63.200 -0.024 0.000 1.151 25 S HN 0.162 8.459 8.310 -0.021 0.000 0.510 26 c N -2.991 115.585 118.600 -0.039 0.000 3.332 26 c HA 0.184 4.727 4.570 -0.045 0.000 0.329 26 c C -1.519 172.547 174.090 -0.040 0.000 1.434 26 c CA -1.942 54.363 56.329 -0.041 0.000 1.314 26 c CB 2.834 45.321 42.510 -0.038 0.000 1.664 26 c HN 0.115 8.324 8.230 -0.035 0.000 0.457 27 L N 2.719 123.918 121.223 -0.040 0.000 2.617 27 L HA 0.197 4.489 4.340 -0.081 0.000 0.282 27 L C -1.226 175.655 176.870 0.017 0.000 1.174 27 L CA 0.094 54.910 54.840 -0.040 0.000 1.016 27 L CB -1.204 40.823 42.059 -0.054 0.000 1.337 27 L HN 0.506 8.716 8.230 -0.035 0.000 0.460 28 V N 9.532 129.448 119.914 0.004 0.000 2.715 28 V HA -0.024 4.090 4.120 -0.009 0.000 0.299 28 V C -1.139 174.959 176.094 0.008 0.000 1.054 28 V CA -0.235 62.060 62.300 -0.008 0.000 1.077 28 V CB 0.026 31.827 31.823 -0.036 0.000 0.972 28 V HN -0.238 7.944 8.190 -0.013 0.000 0.484 29 P HA 0.012 4.465 4.420 0.055 0.000 0.297 29 P C -1.668 175.318 177.300 -0.522 0.000 1.303 29 P CA -0.806 62.235 63.100 -0.098 0.000 0.753 29 P CB 0.877 32.543 31.700 -0.057 0.000 1.281 30 G N -3.085 105.201 108.800 -0.857 0.000 2.719 30 G HA2 0.106 3.440 3.960 -1.044 0.000 0.298 30 G HA3 0.106 1.679 3.960 -3.979 0.000 0.298 30 G C -3.111 171.456 174.900 -0.554 0.000 1.411 30 G CA -0.002 44.178 45.100 -1.533 0.000 0.991 30 G HN -0.250 7.803 8.290 -0.396 0.000 0.509 31 D N 3.392 123.601 120.400 -0.318 0.000 2.373 31 D HA 0.684 5.471 4.640 -0.064 -0.185 0.227 31 D C -0.709 175.606 176.300 0.025 0.000 1.091 31 D CA -0.515 53.432 54.000 -0.089 0.000 0.840 31 D CB 1.084 41.845 40.800 -0.065 0.000 1.060 31 D HN 0.125 8.289 8.370 -0.344 0.000 0.502 32 c N 4.172 122.824 118.600 0.087 0.000 2.415 32 c HA 0.691 5.573 4.570 0.196 -0.194 0.369 32 c C 0.138 174.359 174.090 0.217 0.000 1.279 32 c CA -0.483 55.945 56.329 0.165 0.000 1.886 32 c CB -0.343 42.207 42.510 0.066 0.000 2.468 32 c HN 0.839 9.015 8.230 0.052 0.085 0.553 33 c N 6.430 125.155 118.600 0.208 0.000 2.330 33 c HA 0.143 4.914 4.570 0.154 -0.109 0.344 33 c C -1.310 172.883 174.090 0.172 0.000 1.273 33 c CA 0.281 56.708 56.329 0.163 0.000 1.879 33 c CB 0.864 43.430 42.510 0.093 0.000 2.376 33 c HN 0.957 9.168 8.230 0.186 0.131 0.534 34 R N 5.723 126.288 120.500 0.107 0.000 2.415 34 R HA 0.287 4.579 4.340 -0.080 0.000 0.292 34 R C 0.580 176.850 176.300 -0.051 0.000 1.295 34 R CA -0.985 55.080 56.100 -0.059 0.000 1.137 34 R CB 0.803 30.930 30.300 -0.290 0.000 1.135 34 R HN 0.753 8.972 8.270 0.113 0.119 0.560 35 G N 7.575 116.354 108.800 -0.035 0.000 5.059 35 G HA2 -0.428 3.519 3.960 -0.021 0.000 0.336 35 G HA3 -0.428 3.509 3.960 -0.039 0.000 0.336 35 G C 0.150 175.047 174.900 -0.005 0.000 1.364 35 G CA 2.022 47.107 45.100 -0.026 0.000 1.020 35 G HN 0.586 8.860 8.290 -0.026 0.000 0.807 36 K N 0.480 120.878 120.400 -0.004 0.000 2.644 36 K HA 0.168 4.495 4.320 0.012 0.000 0.198 36 K C -1.731 174.880 176.600 0.017 0.000 1.113 36 K CA -0.834 55.457 56.287 0.007 0.000 1.073 36 K CB 1.450 33.951 32.500 0.002 0.000 0.811 36 K HN 0.017 8.244 8.250 -0.012 0.016 0.508 37 S N 1.957 117.674 115.700 0.027 0.000 2.707 37 S HA 0.208 4.703 4.470 0.042 0.000 0.303 37 S C -1.831 172.824 174.600 0.091 0.000 1.132 37 S CA -0.363 57.867 58.200 0.050 0.000 1.046 37 S CB 2.175 65.404 63.200 0.049 0.000 1.004 37 S HN -0.060 8.133 8.310 0.022 0.130 0.483 38 R N 5.575 126.122 120.500 0.078 0.000 2.457 38 R HA 0.546 5.086 4.340 0.113 -0.132 0.284 38 R C -1.211 175.142 176.300 0.088 0.000 1.024 38 R CA -0.851 55.300 56.100 0.086 0.000 1.025 38 R CB 1.485 31.815 30.300 0.049 0.000 1.063 38 R HN 0.356 8.660 8.270 0.057 0.000 0.493 39 L N 1.740 123.013 121.223 0.083 0.000 2.472 39 L HA 0.392 4.754 4.340 0.037 0.000 0.260 39 L C -2.482 174.391 176.870 0.005 0.000 0.963 39 L CA -0.542 54.323 54.840 0.042 0.000 0.829 39 L CB 4.761 46.846 42.059 0.042 0.000 1.348 39 L HN 0.415 8.698 8.230 0.089 0.000 0.408 40 T N 6.612 121.161 114.554 -0.007 0.000 2.791 40 T HA 0.742 5.290 4.350 -0.029 -0.215 0.288 40 T C -0.680 174.020 174.700 0.000 0.000 0.999 40 T CA -0.386 61.703 62.100 -0.018 0.000 0.952 40 T CB 0.282 69.133 68.868 -0.028 0.000 0.938 40 T HN 0.040 8.278 8.240 -0.002 0.000 0.444 41 L N 3.557 124.806 121.223 0.043 0.000 2.397 41 L HA 0.587 4.950 4.340 0.038 0.000 0.251 41 L C -2.139 174.855 176.870 0.207 0.000 1.064 41 L CA -1.846 53.039 54.840 0.074 0.000 0.859 41 L CB 4.396 46.462 42.059 0.012 0.000 1.468 41 L HN 0.434 8.709 8.230 0.076 0.000 0.411 42 c N 0.089 118.784 118.600 0.160 0.000 2.264 42 c HA 0.270 5.093 4.570 0.422 0.000 0.324 42 c C -0.547 173.584 174.090 0.068 0.000 1.267 42 c CA -1.004 55.466 56.329 0.234 0.000 1.618 42 c CB -1.381 41.223 42.510 0.156 0.000 2.278 42 c HN 0.028 8.299 8.230 0.068 0.000 0.499 43 S N 2.878 118.633 115.700 0.092 0.000 2.584 43 S HA 0.261 4.402 4.470 -0.548 0.000 0.280 43 S C -1.749 172.647 174.600 -0.340 0.000 1.162 43 S CA -0.477 57.494 58.200 -0.381 0.000 0.951 43 S CB 2.635 65.551 63.200 -0.474 0.000 1.108 43 S HN 0.286 8.918 8.310 0.537 0.000 0.464 44 Y N 2.962 123.126 120.300 -0.227 0.000 2.392 44 Y HA 0.208 4.770 4.550 -0.119 -0.083 0.323 44 Y C 0.906 176.681 175.900 -0.208 0.000 1.291 44 Y CA -2.892 55.111 58.100 -0.162 0.000 1.345 44 Y CB 1.613 40.038 38.460 -0.058 0.000 1.320 44 Y HN 0.268 8.124 8.280 -0.706 0.000 0.518 45 G N 0.097 108.927 108.800 0.049 0.000 2.644 45 G HA2 0.257 4.186 3.960 -0.052 0.000 0.300 45 G HA3 0.257 4.203 3.960 -0.024 0.000 0.300 45 G C -1.576 173.339 174.900 0.025 0.000 1.395 45 G CA -0.843 44.251 45.100 -0.010 0.000 0.964 45 G HN 0.764 9.028 8.290 0.105 0.089 0.511 46 E N 4.713 124.921 120.200 0.014 0.000 2.900 46 E HA -0.358 4.010 4.350 0.030 0.000 0.259 46 E C -0.211 176.399 176.600 0.016 0.000 0.918 46 E CA 1.060 57.471 56.400 0.018 0.000 0.960 46 E CB -0.541 29.164 29.700 0.007 0.000 0.908 46 E HN 0.431 8.789 8.360 -0.003 0.000 0.511 47 G N 5.000 113.810 108.800 0.017 0.000 4.460 47 G HA2 -0.075 3.891 3.960 0.011 0.000 0.182 47 G HA3 -0.075 3.894 3.960 0.015 0.000 0.182 47 G C -1.860 173.045 174.900 0.009 0.000 1.512 47 G CA -0.198 44.910 45.100 0.013 0.000 0.856 47 G HN 0.293 8.594 8.290 0.020 0.000 0.289 48 G N 0.499 109.303 108.800 0.007 0.000 4.339 48 G HA2 -0.117 3.840 3.960 -0.005 0.000 0.163 48 G HA3 -0.117 3.840 3.960 -0.004 0.000 0.163 48 G C -2.011 172.877 174.900 -0.020 0.000 1.118 48 G CA 0.171 45.269 45.100 -0.004 0.000 1.022 48 G HN 0.083 8.379 8.290 0.011 0.000 0.337 49 N N 2.298 120.989 118.700 -0.016 0.000 2.716 49 N HA 0.216 4.913 4.740 -0.071 0.000 0.245 49 N C -1.668 173.841 175.510 -0.001 0.000 1.495 49 N CA 0.628 53.657 53.050 -0.035 0.000 0.759 49 N CB 0.853 39.317 38.487 -0.038 0.000 1.261 49 N HN -0.012 8.367 8.380 -0.003 0.000 0.515 50 G N -0.309 108.507 108.800 0.026 0.000 2.696 50 G HA2 0.305 4.319 3.960 0.090 0.000 0.295 50 G HA3 0.305 4.309 3.960 0.074 0.000 0.295 50 G C -3.250 171.741 174.900 0.153 0.000 1.398 50 G CA 0.528 45.678 45.100 0.084 0.000 0.920 50 G HN -0.149 8.152 8.290 0.019 0.000 0.492 51 F N 0.529 120.507 119.950 0.047 0.000 2.425 51 F HA 0.515 5.223 4.527 0.141 -0.097 0.331 51 F C -1.702 174.134 175.800 0.060 0.000 1.085 51 F CA -1.183 56.867 58.000 0.083 0.000 1.028 51 F CB 3.067 42.108 39.000 0.068 0.000 1.177 51 F HN 0.075 8.562 8.300 0.312 0.000 0.487 52 Q N 5.011 124.404 119.800 -0.678 0.000 2.633 52 Q HA 0.244 4.553 4.340 -0.052 0.000 0.292 52 Q C -2.294 173.340 176.000 -0.610 0.000 1.089 52 Q CA -1.890 53.682 55.803 -0.385 0.000 0.811 52 Q CB 4.760 33.368 28.738 -0.217 0.000 1.472 52 Q HN -0.232 7.310 8.270 -1.214 0.000 0.464 53 c N -0.304 118.192 118.600 -0.173 0.000 2.562 53 c HA 0.696 5.185 4.570 -0.135 0.000 0.332 53 c C -1.937 172.117 174.090 -0.061 0.000 1.201 53 c CA -2.605 53.686 56.329 -0.063 0.000 1.803 53 c CB 0.169 42.757 42.510 0.130 0.000 2.328 53 c HN 0.427 8.613 8.230 -0.074 0.000 0.500 54 P HA 0.119 4.520 4.420 -0.032 0.000 0.276 54 P C -1.228 176.162 177.300 0.151 0.000 1.261 54 P CA -0.876 62.230 63.100 0.010 0.000 0.800 54 P CB 0.742 32.411 31.700 -0.052 0.000 1.066 55 T N 0.783 115.405 114.554 0.114 0.000 2.867 55 T HA -0.189 4.208 4.350 0.078 0.000 0.297 55 T C 1.022 175.804 174.700 0.137 0.000 0.989 55 T CA 2.506 64.666 62.100 0.099 0.000 1.159 55 T CB -0.212 68.686 68.868 0.051 0.000 0.928 55 T HN 0.133 8.414 8.240 0.068 0.000 0.538 56 G N 4.237 113.076 108.800 0.064 0.000 2.194 56 G HA2 -0.307 3.615 3.960 -0.062 0.000 0.236 56 G HA3 -0.307 3.594 3.960 -0.098 0.000 0.236 56 G C -1.113 173.683 174.900 -0.174 0.000 0.987 56 G CA 0.071 45.136 45.100 -0.058 0.000 0.635 56 G HN 0.241 8.563 8.290 0.054 0.000 0.520 57 Y N -0.615 119.693 120.300 0.013 0.000 2.650 57 Y HA 0.217 4.782 4.550 0.025 0.000 0.331 57 Y C -1.337 174.583 175.900 0.032 0.000 1.082 57 Y CA 0.083 58.198 58.100 0.026 0.000 1.171 57 Y CB 3.227 41.707 38.460 0.034 0.000 1.326 57 Y HN -0.296 8.077 8.280 0.264 0.066 0.513 58 R N -2.130 118.517 120.500 0.244 0.000 2.906 58 R HA 0.342 4.766 4.340 0.139 0.000 0.258 58 R C -1.626 174.775 176.300 0.168 0.000 1.156 58 R CA -2.008 54.185 56.100 0.156 0.000 0.996 58 R CB 4.047 34.404 30.300 0.095 0.000 1.259 58 R HN 0.456 8.828 8.270 0.317 0.089 0.462 59 Q N 0.550 120.428 119.800 0.129 0.000 2.267 59 Q HA -0.027 4.408 4.340 0.158 0.000 0.255 59 Q C -0.335 175.714 176.000 0.082 0.000 0.923 59 Q CA 1.333 57.209 55.803 0.122 0.000 0.925 59 Q CB 0.852 29.656 28.738 0.110 0.000 1.195 59 Q HN 0.247 8.580 8.270 0.105 0.000 0.417 60 c N 0.000 118.638 118.600 0.064 0.000 2.653 60 c HA 0.000 4.599 4.570 0.048 0.000 0.325 60 c CA 0.000 56.352 56.329 0.039 0.000 1.963 60 c CB 0.000 42.525 42.510 0.025 0.000 2.134 60 c HN 0.000 8.266 8.230 0.061 0.000 0.568