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 2ct4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGHC VAIYHFEGSS EGTISMAEGE DLSLMEEDKG DGWTRVRRKE DATA SEQUENCE GGEGYVPTSY LRVTSGPSSG 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 0.000 1 G HA3 0.000 3.963 3.960 0.006 0.000 0.000 1 G C 0.000 174.904 174.900 0.007 0.000 0.000 1 G CA 0.000 45.103 45.100 0.006 0.000 0.000 2 S N -0.191 115.515 115.700 0.009 0.000 2.587 2 S HA 0.072 4.549 4.470 0.011 0.000 0.260 2 S C -0.168 174.441 174.600 0.015 0.000 1.353 2 S CA -0.123 58.085 58.200 0.013 0.000 0.995 2 S CB 1.315 64.524 63.200 0.015 0.000 0.912 2 S HN -0.107 8.208 8.310 0.009 0.000 0.568 3 S N 0.471 116.182 115.700 0.018 0.000 2.516 3 S HA 0.254 4.733 4.470 0.015 0.000 0.268 3 S C -0.734 173.883 174.600 0.027 0.000 1.251 3 S CA -0.263 57.947 58.200 0.016 0.000 1.153 3 S CB -0.393 62.812 63.200 0.009 0.000 1.009 3 S HN 0.259 8.580 8.310 0.019 0.000 0.479 4 G N 3.327 112.150 108.800 0.038 0.000 2.489 4 G HA2 0.218 4.211 3.960 0.055 0.000 0.305 4 G HA3 0.218 4.241 3.960 0.105 0.000 0.305 4 G C -2.073 172.875 174.900 0.080 0.000 1.311 4 G CA 0.684 45.827 45.100 0.073 0.000 0.813 4 G HN 0.019 8.328 8.290 0.031 0.000 0.480 5 S N 0.101 115.888 115.700 0.146 0.000 2.652 5 S HA 0.299 4.809 4.470 0.066 0.000 0.273 5 S C -0.901 173.778 174.600 0.132 0.000 1.172 5 S CA -0.323 57.944 58.200 0.111 0.000 1.009 5 S CB 2.198 65.447 63.200 0.080 0.000 1.094 5 S HN 0.053 8.519 8.310 0.261 0.000 0.471 6 S N 4.062 119.787 115.700 0.042 0.000 2.465 6 S HA 0.103 4.521 4.470 -0.086 0.000 0.280 6 S C 0.396 174.997 174.600 0.001 0.000 1.232 6 S CA 0.388 58.576 58.200 -0.019 0.000 1.066 6 S CB 0.027 63.208 63.200 -0.031 0.000 0.929 6 S HN 0.388 8.717 8.310 0.031 0.000 0.494 7 G N 5.120 113.915 108.800 -0.008 0.000 4.399 7 G HA2 -0.016 3.946 3.960 0.003 0.000 0.159 7 G HA3 -0.016 3.968 3.960 0.041 0.000 0.159 7 G C -1.407 173.513 174.900 0.033 0.000 1.458 7 G CA 0.447 45.558 45.100 0.019 0.000 0.942 7 G HN 0.498 8.748 8.290 -0.067 0.000 0.306 8 G N 1.821 110.688 108.800 0.112 0.000 2.711 8 G HA2 0.347 4.350 3.960 0.073 0.000 0.288 8 G HA3 0.347 4.359 3.960 0.087 0.000 0.288 8 G C -2.088 172.984 174.900 0.287 0.000 1.451 8 G CA 0.270 45.446 45.100 0.127 0.000 1.186 8 G HN -0.091 8.303 8.290 0.173 0.000 0.560 9 H N 4.361 123.426 119.070 -0.009 0.000 2.547 9 H HA 0.570 5.119 4.556 -0.011 0.000 0.342 9 H C -0.593 174.726 175.328 -0.014 0.000 1.048 9 H CA -1.184 54.857 56.048 -0.011 0.000 1.204 9 H CB 3.122 32.878 29.762 -0.011 0.000 1.493 9 H HN 0.157 8.544 8.280 0.178 0.000 0.511 10 C N 0.781 120.109 119.300 0.048 0.000 2.985 10 C HA 0.454 5.055 4.460 0.022 -0.128 0.314 10 C C -2.268 172.710 174.990 -0.020 0.000 1.215 10 C CA -1.923 57.103 59.018 0.013 0.000 1.414 10 C CB 3.550 31.294 27.740 0.006 0.000 1.842 10 C HN 0.277 8.501 8.230 -0.011 0.000 0.477 11 V N -4.058 115.840 119.914 -0.026 0.000 2.709 11 V HA 0.846 5.103 4.120 -0.033 -0.157 0.308 11 V C -1.009 175.057 176.094 -0.047 0.000 1.062 11 V CA -3.076 59.203 62.300 -0.036 0.000 0.901 11 V CB 3.839 35.640 31.823 -0.037 0.000 1.003 11 V HN -0.139 8.035 8.190 -0.026 0.000 0.425 12 A N 4.700 127.503 122.820 -0.028 0.000 2.548 12 A HA 0.096 4.613 4.320 -0.005 -0.200 0.247 12 A C 0.534 178.057 177.584 -0.102 0.000 1.067 12 A CA 0.565 52.593 52.037 -0.016 0.000 0.757 12 A CB 0.360 19.389 19.000 0.049 0.000 0.996 12 A HN -0.004 8.137 8.150 -0.015 0.000 0.504 13 I N 3.238 123.668 120.570 -0.233 0.000 2.494 13 I HA -0.222 3.673 4.170 -0.458 0.000 0.250 13 I C -0.421 175.230 176.117 -0.777 0.000 1.112 13 I CA 2.046 62.972 61.300 -0.624 0.000 1.438 13 I CB 0.588 37.990 38.000 -0.996 0.000 1.111 13 I HN -0.253 7.753 8.210 -0.152 0.113 0.431 14 Y N -6.686 113.593 120.300 -0.036 0.000 2.545 14 Y HA 0.015 4.598 4.550 0.055 0.000 0.348 14 Y C -0.949 175.153 175.900 0.336 0.000 1.002 14 Y CA -2.640 55.486 58.100 0.043 0.000 1.039 14 Y CB 2.599 40.908 38.460 -0.251 0.000 1.271 14 Y HN -0.975 7.205 8.280 -0.166 0.000 0.467 15 H N 3.086 122.377 119.070 0.368 0.000 3.187 15 H HA -0.228 4.483 4.556 0.259 0.000 0.286 15 H C -1.004 174.579 175.328 0.424 0.000 0.944 15 H CA 1.476 57.709 56.048 0.309 0.000 1.429 15 H CB 0.276 30.153 29.762 0.192 0.000 1.483 15 H HN 0.374 8.958 8.280 0.507 0.000 0.555 16 F N 9.101 129.022 119.950 -0.048 0.000 2.500 16 F HA 0.243 4.767 4.527 -0.005 0.000 0.349 16 F C -2.659 173.039 175.800 -0.170 0.000 1.127 16 F CA -1.169 56.798 58.000 -0.055 0.000 0.998 16 F CB 2.836 41.822 39.000 -0.024 0.000 1.237 16 F HN -0.324 8.000 8.300 0.040 0.000 0.439 17 E N 7.762 127.628 120.200 -0.556 0.000 2.200 17 E HA 0.149 4.340 4.350 -0.266 0.000 0.283 17 E C -0.670 175.628 176.600 -0.504 0.000 1.015 17 E CA -1.470 54.691 56.400 -0.398 0.000 0.819 17 E CB 1.784 31.346 29.700 -0.229 0.000 1.081 17 E HN 0.372 8.411 8.360 -0.536 0.000 0.397 18 G N 4.622 113.294 108.800 -0.214 0.000 2.741 18 G HA2 0.138 4.010 3.960 -0.146 0.000 0.301 18 G HA3 0.138 4.113 3.960 0.024 0.000 0.301 18 G C -0.489 174.358 174.900 -0.088 0.000 0.834 18 G CA -0.247 44.792 45.100 -0.101 0.000 1.683 18 G HN 0.485 8.707 8.290 -0.113 0.000 0.506 19 S N 5.133 120.756 115.700 -0.129 0.000 2.387 19 S HA -0.133 4.300 4.470 -0.062 0.000 0.221 19 S C 0.942 175.516 174.600 -0.043 0.000 1.041 19 S CA 1.111 59.264 58.200 -0.078 0.000 0.959 19 S CB 0.439 63.585 63.200 -0.090 0.000 0.843 19 S HN -0.385 7.799 8.310 -0.210 0.000 0.488 20 S N 1.741 117.420 115.700 -0.035 0.000 2.537 20 S HA -0.186 4.271 4.470 -0.021 0.000 0.280 20 S C 0.982 175.574 174.600 -0.014 0.000 1.335 20 S CA -0.041 58.148 58.200 -0.018 0.000 1.025 20 S CB 0.900 64.095 63.200 -0.008 0.000 0.836 20 S HN -0.321 7.959 8.310 -0.050 0.000 0.523 21 E N 2.454 122.642 120.200 -0.019 0.000 2.705 21 E HA -0.030 4.314 4.350 -0.010 0.000 0.272 21 E C -0.678 175.915 176.600 -0.012 0.000 1.528 21 E CA -0.007 56.384 56.400 -0.015 0.000 1.750 21 E CB -1.661 28.028 29.700 -0.019 0.000 1.439 21 E HN 0.305 8.650 8.360 -0.025 0.000 0.449 22 G N 0.544 109.345 108.800 0.002 0.000 4.152 22 G HA2 -0.028 3.954 3.960 0.037 0.000 0.232 22 G HA3 -0.028 3.934 3.960 0.004 0.000 0.232 22 G C -1.809 173.131 174.900 0.066 0.000 3.663 22 G CA 0.433 45.548 45.100 0.025 0.000 0.661 22 G HN 0.003 8.189 8.290 0.006 0.108 0.251 23 T N -2.260 112.341 114.554 0.079 0.000 2.843 23 T HA 0.385 4.844 4.350 0.182 0.000 0.302 23 T C -1.795 172.983 174.700 0.129 0.000 1.232 23 T CA -1.781 60.411 62.100 0.153 0.000 1.009 23 T CB 2.811 71.818 68.868 0.231 0.000 1.254 23 T HN -0.734 7.537 8.240 0.052 0.000 0.504 24 I N 0.760 121.437 120.570 0.179 0.000 2.693 24 I HA 0.202 4.416 4.170 0.075 0.000 0.303 24 I C -1.534 174.696 176.117 0.188 0.000 1.025 24 I CA -1.514 59.860 61.300 0.123 0.000 1.086 24 I CB 2.866 40.905 38.000 0.065 0.000 1.268 24 I HN 0.049 8.408 8.210 0.248 0.000 0.440 25 S N 5.290 121.048 115.700 0.097 0.000 2.565 25 S HA 0.515 5.291 4.470 0.127 -0.229 0.290 25 S C -0.831 173.805 174.600 0.059 0.000 1.150 25 S CA -1.179 57.061 58.200 0.067 0.000 1.058 25 S CB 2.311 65.499 63.200 -0.022 0.000 1.032 25 S HN -0.090 8.254 8.310 0.057 0.000 0.510 26 M N -3.062 116.566 119.600 0.046 0.000 2.618 26 M HA 0.539 5.042 4.480 0.038 0.000 0.281 26 M C -2.540 173.771 176.300 0.017 0.000 1.267 26 M CA -1.142 54.185 55.300 0.045 0.000 0.845 26 M CB 4.058 36.706 32.600 0.080 0.000 1.732 26 M HN 0.179 8.486 8.290 0.028 0.000 0.461 27 A N -1.105 121.764 122.820 0.081 0.000 2.312 27 A HA 0.479 4.981 4.320 0.303 0.000 0.328 27 A C -0.286 177.392 177.584 0.156 0.000 1.158 27 A CA -1.672 50.470 52.037 0.175 0.000 0.821 27 A CB 1.983 21.072 19.000 0.148 0.000 1.170 27 A HN 0.278 8.467 8.150 0.066 0.000 0.490 28 E N 2.482 122.812 120.200 0.215 0.000 2.603 28 E HA -0.481 3.929 4.350 0.100 0.000 0.242 28 E C 0.645 177.275 176.600 0.050 0.000 1.083 28 E CA 1.171 57.645 56.400 0.123 0.000 0.950 28 E CB -0.465 29.317 29.700 0.136 0.000 0.952 28 E HN 0.475 9.038 8.360 0.339 0.000 0.498 29 G N 5.838 114.641 108.800 0.005 0.000 2.165 29 G HA2 -0.498 3.482 3.960 -0.038 0.000 0.226 29 G HA3 -0.498 3.457 3.960 -0.008 0.000 0.226 29 G C -1.147 173.753 174.900 0.001 0.000 1.035 29 G CA -0.121 44.971 45.100 -0.013 0.000 0.744 29 G HN 0.682 8.848 8.290 -0.011 0.117 0.501 30 E N 0.178 120.383 120.200 0.009 0.000 2.242 30 E HA 0.216 4.570 4.350 0.007 0.000 0.275 30 E C -1.036 175.556 176.600 -0.013 0.000 1.002 30 E CA -2.540 53.865 56.400 0.008 0.000 0.841 30 E CB 2.186 31.902 29.700 0.026 0.000 1.109 30 E HN -0.510 7.859 8.360 0.015 0.000 0.394 31 D N 3.020 123.405 120.400 -0.025 0.000 2.350 31 D HA -0.060 4.546 4.640 -0.057 0.000 0.249 31 D C -0.836 175.430 176.300 -0.057 0.000 1.119 31 D CA 0.184 54.152 54.000 -0.053 0.000 0.886 31 D CB 0.628 41.387 40.800 -0.068 0.000 1.195 31 D HN 0.165 8.524 8.370 -0.019 0.000 0.437 32 L N 0.407 121.584 121.223 -0.076 0.000 2.359 32 L HA 0.480 4.875 4.340 -0.057 -0.089 0.256 32 L C -0.952 175.862 176.870 -0.094 0.000 1.026 32 L CA -1.247 53.554 54.840 -0.066 0.000 0.828 32 L CB 4.500 46.535 42.059 -0.039 0.000 1.406 32 L HN -0.329 7.847 8.230 -0.089 0.000 0.413 33 S N 1.015 116.673 115.700 -0.071 0.000 2.448 33 S HA 0.310 4.726 4.470 -0.090 0.000 0.320 33 S C -1.084 173.498 174.600 -0.030 0.000 1.071 33 S CA -0.547 57.615 58.200 -0.063 0.000 1.113 33 S CB 1.188 64.356 63.200 -0.053 0.000 0.972 33 S HN 0.253 8.530 8.310 -0.056 0.000 0.465 34 L N 7.303 128.524 121.223 -0.004 0.000 2.513 34 L HA -0.227 4.112 4.340 -0.002 0.000 0.272 34 L C -1.222 175.652 176.870 0.006 0.000 1.187 34 L CA 1.524 56.369 54.840 0.009 0.000 0.895 34 L CB -0.383 41.698 42.059 0.036 0.000 1.147 34 L HN -0.067 8.166 8.230 0.006 0.000 0.483 35 M N 4.185 123.780 119.600 -0.007 0.000 2.902 35 M HA 0.175 4.654 4.480 -0.002 0.000 0.225 35 M C 0.354 176.655 176.300 0.002 0.000 1.711 35 M CA 0.860 56.153 55.300 -0.011 0.000 1.213 35 M CB 2.228 34.804 32.600 -0.040 0.000 1.265 35 M HN 0.359 8.641 8.290 -0.013 0.000 0.577 36 E N 0.479 120.681 120.200 0.003 0.000 2.129 36 E HA 0.174 4.550 4.350 0.044 0.000 0.268 36 E C -1.183 175.461 176.600 0.072 0.000 0.900 36 E CA -1.586 54.841 56.400 0.045 0.000 0.755 36 E CB 1.675 31.416 29.700 0.069 0.000 1.117 36 E HN -0.453 7.894 8.360 -0.021 0.000 0.410 37 E N 5.190 125.429 120.200 0.066 0.000 2.392 37 E HA -0.154 4.231 4.350 0.058 0.000 0.256 37 E C -1.216 175.439 176.600 0.091 0.000 1.145 37 E CA 0.503 56.941 56.400 0.065 0.000 0.929 37 E CB 1.022 30.750 29.700 0.046 0.000 0.998 37 E HN 0.416 8.809 8.360 0.056 0.000 0.442 38 D N -0.225 120.222 120.400 0.078 0.000 2.303 38 D HA 0.049 4.811 4.640 0.124 -0.048 0.236 38 D C -0.576 175.758 176.300 0.056 0.000 1.068 38 D CA -0.505 53.547 54.000 0.088 0.000 0.830 38 D CB 0.852 41.697 40.800 0.074 0.000 1.109 38 D HN 0.142 8.547 8.370 0.058 0.000 0.496 39 K N 4.618 125.055 120.400 0.061 0.000 2.354 39 K HA 0.040 4.379 4.320 0.032 0.000 0.257 39 K C 0.135 176.757 176.600 0.037 0.000 1.062 39 K CA -0.638 55.674 56.287 0.042 0.000 0.971 39 K CB -0.287 32.237 32.500 0.040 0.000 1.305 39 K HN 0.367 8.665 8.250 0.081 0.000 0.449 40 G N 5.216 114.029 108.800 0.022 0.000 2.296 40 G HA2 -0.299 3.662 3.960 0.002 0.000 0.282 40 G HA3 -0.299 3.670 3.960 0.015 0.000 0.282 40 G C -0.245 174.667 174.900 0.021 0.000 1.014 40 G CA 1.154 46.262 45.100 0.014 0.000 0.812 40 G HN 0.621 8.921 8.290 0.016 0.000 0.508 41 D N -0.325 120.094 120.400 0.033 0.000 2.482 41 D HA 0.045 4.730 4.640 0.076 0.000 0.251 41 D C 1.033 177.302 176.300 -0.050 0.000 1.073 41 D CA 0.099 54.143 54.000 0.073 0.000 0.892 41 D CB 1.253 42.157 40.800 0.172 0.000 1.202 41 D HN -0.504 7.849 8.370 0.031 0.035 0.496 42 G N -1.127 107.608 108.800 -0.108 0.000 2.143 42 G HA2 -0.348 3.569 3.960 -0.195 0.000 0.249 42 G HA3 -0.348 3.362 3.960 -0.417 0.000 0.249 42 G C -1.352 173.267 174.900 -0.469 0.000 0.981 42 G CA 0.281 45.200 45.100 -0.302 0.000 0.665 42 G HN -0.459 7.994 8.290 -0.030 -0.182 0.528 43 W N -0.123 121.184 121.300 0.011 0.000 2.471 43 W HA 0.462 5.280 4.660 0.019 -0.146 0.318 43 W C -1.543 175.039 176.519 0.105 0.000 1.034 43 W CA -1.782 55.588 57.345 0.042 0.000 1.224 43 W CB 2.226 31.691 29.460 0.007 0.000 1.335 43 W HN -0.848 7.357 8.180 0.123 0.049 0.452 44 T N 4.553 119.307 114.554 0.334 0.000 2.861 44 T HA 0.535 5.145 4.350 0.220 -0.127 0.287 44 T C -1.738 173.053 174.700 0.152 0.000 1.003 44 T CA -0.925 61.298 62.100 0.206 0.000 0.977 44 T CB 3.266 72.184 68.868 0.083 0.000 0.996 44 T HN 0.947 9.375 8.240 0.314 0.000 0.448 45 R N 7.182 127.702 120.500 0.034 0.000 2.229 45 R HA 0.881 5.356 4.340 -0.214 -0.263 0.332 45 R C -1.693 174.547 176.300 -0.100 0.000 0.989 45 R CA -1.342 54.653 56.100 -0.174 0.000 0.842 45 R CB 1.744 31.794 30.300 -0.417 0.000 1.119 45 R HN 0.291 8.604 8.270 0.071 0.000 0.456 46 V N -0.562 119.299 119.914 -0.089 0.000 2.960 46 V HA 1.012 5.272 4.120 -0.050 -0.170 0.315 46 V C -2.213 173.843 176.094 -0.063 0.000 1.087 46 V CA -3.807 58.459 62.300 -0.058 0.000 0.982 46 V CB 3.869 35.670 31.823 -0.036 0.000 1.039 46 V HN -0.273 7.858 8.190 -0.098 0.000 0.437 47 R N 0.869 121.339 120.500 -0.051 0.000 2.668 47 R HA 0.418 4.845 4.340 -0.050 -0.117 0.279 47 R C -1.049 175.229 176.300 -0.037 0.000 0.976 47 R CA -2.061 54.011 56.100 -0.046 0.000 0.978 47 R CB 3.864 34.138 30.300 -0.042 0.000 1.133 47 R HN 0.703 8.820 8.270 -0.046 0.125 0.484 48 R N 1.989 122.472 120.500 -0.029 0.000 2.668 48 R HA 0.336 4.659 4.340 -0.027 0.000 0.279 48 R C 0.403 176.689 176.300 -0.023 0.000 0.976 48 R CA -0.874 55.212 56.100 -0.023 0.000 0.978 48 R CB 2.282 32.575 30.300 -0.012 0.000 1.133 48 R HN -0.221 8.031 8.270 -0.029 0.000 0.484 49 K N 2.483 122.869 120.400 -0.023 0.000 2.113 49 K HA -0.422 3.883 4.320 -0.024 0.000 0.208 49 K C 1.147 177.738 176.600 -0.014 0.000 1.047 49 K CA 3.131 59.406 56.287 -0.020 0.000 0.928 49 K CB -0.117 32.371 32.500 -0.019 0.000 0.716 49 K HN 0.515 8.751 8.250 -0.023 0.000 0.446 50 E N -2.349 117.845 120.200 -0.010 0.000 2.007 50 E HA -0.182 4.165 4.350 -0.006 0.000 0.194 50 E C 0.183 176.778 176.600 -0.009 0.000 0.999 50 E CA 1.306 57.702 56.400 -0.007 0.000 0.811 50 E CB 0.241 29.939 29.700 -0.003 0.000 0.762 50 E HN 0.205 8.548 8.360 -0.009 0.012 0.450 51 G N -3.384 105.409 108.800 -0.011 0.000 3.298 51 G HA2 -0.062 3.888 3.960 -0.016 0.000 0.226 51 G HA3 -0.062 3.891 3.960 -0.011 0.000 0.226 51 G C -1.758 173.133 174.900 -0.015 0.000 1.138 51 G CA -0.763 44.329 45.100 -0.013 0.000 1.136 51 G HN -0.256 8.028 8.290 -0.011 0.000 0.618 52 G N -0.050 108.741 108.800 -0.016 0.000 2.609 52 G HA2 0.264 4.213 3.960 -0.019 0.000 0.308 52 G HA3 0.264 4.218 3.960 -0.010 0.000 0.308 52 G C -2.097 172.787 174.900 -0.027 0.000 1.369 52 G CA -0.659 44.431 45.100 -0.017 0.000 0.958 52 G HN -0.591 7.689 8.290 -0.015 0.000 0.499 53 E N 3.432 123.607 120.200 -0.043 0.000 2.266 53 E HA 0.824 5.299 4.350 -0.060 -0.161 0.268 53 E C -2.105 174.438 176.600 -0.096 0.000 0.879 53 E CA -2.133 54.224 56.400 -0.072 0.000 0.762 53 E CB 3.362 33.005 29.700 -0.094 0.000 1.199 53 E HN 0.035 8.371 8.360 -0.040 0.000 0.422 54 G N -0.129 108.600 108.800 -0.117 0.000 2.645 54 G HA2 0.426 4.279 3.960 -0.178 0.000 0.292 54 G HA3 0.426 4.464 3.960 -0.010 -0.084 0.292 54 G C -2.554 172.242 174.900 -0.174 0.000 1.415 54 G CA -0.059 44.968 45.100 -0.122 0.000 0.785 54 G HN -0.260 7.967 8.290 -0.104 0.000 0.483 55 Y N -0.162 120.160 120.300 0.037 0.000 2.425 55 Y HA 0.243 4.995 4.550 0.092 -0.146 0.347 55 Y C 0.328 176.345 175.900 0.196 0.000 0.976 55 Y CA 0.669 58.814 58.100 0.074 0.000 1.190 55 Y CB 0.298 38.709 38.460 -0.080 0.000 1.136 55 Y HN -0.005 8.360 8.280 0.142 0.000 0.517 56 V N -0.359 119.720 119.914 0.275 0.000 2.769 56 V HA 0.618 4.657 4.120 -0.136 0.000 0.312 56 V C -2.069 173.992 176.094 -0.055 0.000 1.058 56 V CA -4.294 57.984 62.300 -0.037 0.000 0.952 56 V CB 2.550 34.226 31.823 -0.246 0.000 1.019 56 V HN 0.881 9.102 8.190 0.218 0.101 0.445 57 P HA 0.497 4.658 4.420 -0.806 -0.224 0.271 57 P C 1.052 178.186 177.300 -0.278 0.000 1.233 57 P CA -0.904 61.847 63.100 -0.581 0.000 0.764 57 P CB 0.155 31.441 31.700 -0.689 0.000 0.825 58 T N 7.397 121.825 114.554 -0.211 0.000 2.721 58 T HA -0.472 3.844 4.350 -0.057 0.000 0.268 58 T C 1.656 176.343 174.700 -0.022 0.000 1.038 58 T CA 4.716 66.763 62.100 -0.088 0.000 1.145 58 T CB -0.809 68.012 68.868 -0.080 0.000 0.858 58 T HN 0.755 8.697 8.240 -0.295 0.121 0.459 59 S N 1.185 116.887 115.700 0.003 0.000 2.407 59 S HA -0.290 4.217 4.470 0.062 0.000 0.235 59 S C 0.645 175.380 174.600 0.225 0.000 1.036 59 S CA 2.949 61.225 58.200 0.127 0.000 1.013 59 S CB -0.806 62.511 63.200 0.196 0.000 0.820 59 S HN 0.241 8.484 8.310 -0.088 0.014 0.476 60 Y N -0.464 119.808 120.300 -0.047 0.000 2.718 60 Y HA 0.153 4.742 4.550 0.064 0.000 0.322 60 Y C -1.462 174.371 175.900 -0.113 0.000 1.122 60 Y CA -0.741 57.345 58.100 -0.023 0.000 1.348 60 Y CB -0.380 38.066 38.460 -0.023 0.000 1.174 60 Y HN -0.190 8.125 8.280 0.301 0.146 0.523 61 L N -0.366 120.861 121.223 0.007 0.000 2.406 61 L HA 0.400 4.853 4.340 -0.040 -0.138 0.272 61 L C -1.523 175.316 176.870 -0.051 0.000 0.980 61 L CA -0.817 54.004 54.840 -0.032 0.000 0.831 61 L CB 2.801 44.847 42.059 -0.021 0.000 1.253 61 L HN 0.159 8.222 8.230 0.020 0.178 0.406 62 R N 4.547 125.005 120.500 -0.069 0.000 2.275 62 R HA 0.324 4.633 4.340 -0.052 0.000 0.326 62 R C -0.703 175.578 176.300 -0.031 0.000 0.973 62 R CA -1.634 54.429 56.100 -0.062 0.000 0.854 62 R CB 1.703 31.945 30.300 -0.098 0.000 1.156 62 R HN 0.276 8.500 8.270 -0.075 0.000 0.487 63 V N 8.939 128.844 119.914 -0.014 0.000 2.486 63 V HA -0.262 4.037 4.120 0.020 -0.167 0.290 63 V C 1.233 177.334 176.094 0.011 0.000 0.991 63 V CA 1.575 63.879 62.300 0.007 0.000 1.142 63 V CB -0.268 31.558 31.823 0.006 0.000 0.926 63 V HN 0.612 8.792 8.190 -0.017 0.000 0.472 64 T N 4.984 119.559 114.554 0.035 0.000 2.653 64 T HA -0.398 3.964 4.350 0.020 0.000 0.267 64 T C 0.817 175.529 174.700 0.020 0.000 1.037 64 T CA 3.047 65.170 62.100 0.039 0.000 1.159 64 T CB 0.268 69.195 68.868 0.099 0.000 0.859 64 T HN 0.139 8.411 8.240 0.054 0.000 0.449 65 S N 0.915 116.623 115.700 0.014 0.000 3.486 65 S HA -0.253 4.208 4.470 -0.015 0.000 0.371 65 S C -0.591 174.006 174.600 -0.005 0.000 1.001 65 S CA 0.216 58.413 58.200 -0.005 0.000 1.164 65 S CB -1.123 62.073 63.200 -0.007 0.000 0.911 65 S HN 0.235 8.554 8.310 0.023 0.004 0.472 66 G N 1.443 110.243 108.800 0.000 0.000 3.749 66 G HA2 0.334 4.292 3.960 -0.003 0.000 0.339 66 G HA3 0.334 4.300 3.960 0.011 0.000 0.339 66 G C -2.543 172.353 174.900 -0.006 0.000 1.513 66 G CA -1.764 43.337 45.100 0.001 0.000 1.035 66 G HN -0.394 7.889 8.290 0.008 0.011 0.480 67 P HA 0.151 4.547 4.420 -0.039 0.000 0.273 67 P C -0.562 176.730 177.300 -0.014 0.000 1.250 67 P CA -0.351 62.734 63.100 -0.026 0.000 0.793 67 P CB 1.755 33.438 31.700 -0.028 0.000 1.011 68 S N -2.911 112.781 115.700 -0.014 0.000 3.682 68 S HA -0.322 4.144 4.470 -0.008 0.000 0.354 68 S C -0.545 174.055 174.600 0.000 0.000 1.034 68 S CA 0.303 58.499 58.200 -0.007 0.000 1.084 68 S CB -0.992 62.204 63.200 -0.006 0.000 0.903 68 S HN 0.230 8.527 8.310 -0.022 0.000 0.470 69 S N 0.785 116.488 115.700 0.005 0.000 2.465 69 S HA -0.076 4.403 4.470 0.014 0.000 0.307 69 S C 1.128 175.736 174.600 0.014 0.000 1.187 69 S CA 0.943 59.152 58.200 0.016 0.000 1.141 69 S CB 0.211 63.432 63.200 0.034 0.000 1.108 69 S HN -0.220 8.082 8.310 0.001 0.009 0.525 70 G N 0.000 108.806 108.800 0.010 0.000 5.446 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 70 G CA 0.000 45.105 45.100 0.008 0.000 0.502 70 G HN 0.000 8.295 8.290 0.009 0.000 0.925