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 1idg_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVcHTTATSP ISAVTcPPGE NLcYRKMWcD AFcSSRGKVV ELGcAATcPS DATA SEQUENCE KKPYEEVTcc STDKcNPHPK QRPG 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 I HA 0.000 4.171 4.170 0.002 0.000 0.000 1 I C 0.000 176.120 176.117 0.005 0.000 0.000 1 I CA 0.000 61.301 61.300 0.002 0.000 0.000 1 I CB 0.000 37.999 38.000 -0.002 0.000 0.000 2 V N 6.976 126.894 119.914 0.008 0.000 2.447 2 V HA 0.227 4.358 4.120 0.018 0.000 0.292 2 V C -1.288 174.816 176.094 0.016 0.000 1.021 2 V CA -0.929 61.383 62.300 0.021 0.000 0.850 2 V CB 1.897 33.741 31.823 0.034 0.000 1.005 2 V HN 0.048 8.242 8.190 0.006 0.000 0.426 3 c N 7.049 125.653 118.600 0.006 0.000 2.656 3 c HA -0.032 4.555 4.570 -0.096 -0.075 0.391 3 c C 0.344 174.478 174.090 0.075 0.000 1.300 3 c CA -0.209 56.109 56.329 -0.018 0.000 2.302 3 c CB 0.126 42.630 42.510 -0.010 0.000 2.655 3 c HN 0.705 8.941 8.230 0.011 0.000 0.656 4 H N 2.366 121.433 119.070 -0.005 0.000 2.408 4 H HA 0.032 4.589 4.556 0.001 0.000 0.352 4 H C 0.898 176.228 175.328 0.004 0.000 1.607 4 H CA -0.477 55.569 56.048 -0.002 0.000 1.445 4 H CB 0.827 30.583 29.762 -0.009 0.000 1.664 4 H HN 0.175 8.700 8.280 -0.146 -0.333 0.605 5 T N -0.337 114.304 114.554 0.146 0.000 3.185 5 T HA 0.038 4.431 4.350 0.071 0.000 0.287 5 T C -0.266 174.488 174.700 0.089 0.000 1.051 5 T CA 0.911 63.063 62.100 0.086 0.000 1.051 5 T CB -1.345 67.556 68.868 0.055 0.000 1.034 5 T HN 0.427 8.758 8.240 0.151 0.000 0.685 6 T N 5.754 120.352 114.554 0.073 0.000 13.871 6 T HA -0.524 3.849 4.350 0.038 0.000 0.419 6 T C -0.968 173.761 174.700 0.049 0.000 1.441 6 T CA 3.113 65.243 62.100 0.050 0.000 2.341 6 T CB -0.896 67.999 68.868 0.045 0.000 2.775 6 T HN -0.089 8.131 8.240 0.071 0.062 0.410 7 A N 1.625 124.474 122.820 0.049 0.000 2.491 7 A HA 0.307 4.654 4.320 0.045 0.000 0.293 7 A C 0.276 177.884 177.584 0.041 0.000 1.047 7 A CA 0.085 52.148 52.037 0.043 0.000 0.735 7 A CB 1.229 20.252 19.000 0.038 0.000 1.281 7 A HN -0.310 7.870 8.150 0.049 0.000 0.398 8 T N 0.001 114.580 114.554 0.042 0.000 12.380 8 T HA -0.367 4.008 4.350 0.041 0.000 0.415 8 T C -0.055 174.676 174.700 0.052 0.000 1.471 8 T CA 1.687 63.811 62.100 0.041 0.000 2.420 8 T CB -1.005 67.880 68.868 0.029 0.000 2.818 8 T HN 0.378 8.645 8.240 0.045 0.000 0.798 9 S N 2.207 117.940 115.700 0.055 0.000 2.621 9 S HA 0.432 4.926 4.470 0.041 0.000 0.302 9 S C -1.094 173.542 174.600 0.060 0.000 1.093 9 S CA -2.296 55.933 58.200 0.049 0.000 1.017 9 S CB 1.307 64.529 63.200 0.036 0.000 1.077 9 S HN -0.688 7.522 8.310 0.050 0.130 0.517 10 P HA 0.043 4.463 4.420 0.001 0.000 0.217 10 P C -0.723 176.541 177.300 -0.060 0.000 1.154 10 P CA 1.247 64.338 63.100 -0.015 0.000 0.841 10 P CB 0.593 32.278 31.700 -0.024 0.000 0.788 11 I N -3.673 116.881 120.570 -0.027 0.000 2.828 11 I HA 0.075 4.217 4.170 -0.047 0.000 0.302 11 I C -0.662 175.454 176.117 -0.000 0.000 1.101 11 I CA -0.447 60.835 61.300 -0.030 0.000 1.031 11 I CB 2.712 40.690 38.000 -0.037 0.000 1.231 11 I HN -0.355 7.850 8.210 -0.009 0.000 0.427 12 S N 3.565 119.269 115.700 0.005 0.000 5.911 12 S HA 0.076 4.548 4.470 0.004 0.000 0.134 12 S C -1.646 172.960 174.600 0.010 0.000 1.400 12 S CA 0.032 58.237 58.200 0.009 0.000 1.004 12 S CB 0.959 64.168 63.200 0.015 0.000 1.903 12 S HN 0.248 8.558 8.310 0.000 0.000 0.620 13 A N 2.288 125.117 122.820 0.016 0.000 2.476 13 A HA 0.471 4.800 4.320 0.014 0.000 0.280 13 A C -0.883 176.714 177.584 0.022 0.000 1.081 13 A CA 0.102 52.149 52.037 0.016 0.000 0.753 13 A CB 0.901 19.908 19.000 0.012 0.000 1.248 13 A HN -0.076 8.086 8.150 0.020 0.000 0.424 14 V N 2.099 122.029 119.914 0.027 0.000 5.548 14 V HA 0.253 4.395 4.120 0.037 0.000 0.276 14 V C -0.145 175.967 176.094 0.029 0.000 1.512 14 V CA -1.458 60.864 62.300 0.037 0.000 0.718 14 V CB 1.717 33.574 31.823 0.057 0.000 1.393 14 V HN -0.286 7.919 8.190 0.025 0.000 0.415 15 T N -2.442 112.131 114.554 0.032 0.000 0.551 15 T HA -0.408 3.956 4.350 0.023 0.000 0.773 15 T C -0.433 174.278 174.700 0.017 0.000 0.992 15 T CA 0.884 62.997 62.100 0.022 0.000 4.071 15 T CB -0.796 68.082 68.868 0.016 0.000 2.299 15 T HN -0.120 8.145 8.240 0.042 0.000 0.397 16 c N 8.432 127.039 118.600 0.013 0.000 2.168 16 c HA 0.317 4.892 4.570 0.008 0.000 0.333 16 c C -1.805 172.286 174.090 0.002 0.000 1.106 16 c CA -3.190 53.143 56.329 0.007 0.000 1.574 16 c CB -0.824 41.689 42.510 0.006 0.000 2.055 16 c HN 0.578 8.815 8.230 0.012 0.000 0.473 17 P HA 0.313 4.734 4.420 0.002 0.000 0.205 17 P C -1.264 176.034 177.300 -0.003 0.000 1.105 17 P CA 0.328 63.429 63.100 0.000 0.000 0.925 17 P CB -1.008 30.693 31.700 0.003 0.000 0.765 18 P HA -0.063 4.354 4.420 -0.004 0.000 0.208 18 P C 0.947 178.242 177.300 -0.008 0.000 1.203 18 P CA 0.457 63.553 63.100 -0.006 0.000 0.920 18 P CB -0.147 31.549 31.700 -0.007 0.000 0.769 19 G N -0.786 108.007 108.800 -0.012 0.000 2.532 19 G HA2 0.026 3.978 3.960 -0.013 0.000 0.291 19 G HA3 0.026 3.975 3.960 -0.018 0.000 0.291 19 G C -1.475 173.414 174.900 -0.019 0.000 1.349 19 G CA -0.901 44.190 45.100 -0.015 0.000 1.038 19 G HN -0.363 7.919 8.290 -0.013 0.000 0.518 20 E N -1.043 119.143 120.200 -0.023 0.000 3.127 20 E HA 0.033 4.370 4.350 -0.021 0.000 0.338 20 E C -1.156 175.428 176.600 -0.027 0.000 1.049 20 E CA 0.894 57.278 56.400 -0.027 0.000 0.864 20 E CB 1.439 31.118 29.700 -0.035 0.000 1.247 20 E HN 0.128 8.472 8.360 -0.028 0.000 0.452 21 N N 2.123 120.811 118.700 -0.021 0.000 1.343 21 N HA -0.301 4.431 4.740 -0.014 0.000 0.176 21 N C -1.318 174.185 175.510 -0.013 0.000 0.884 21 N CA 1.667 54.705 53.050 -0.021 0.000 1.080 21 N CB -0.455 38.013 38.487 -0.032 0.000 1.417 21 N HN 0.187 8.557 8.380 -0.017 0.000 0.482 22 L N -2.494 118.723 121.223 -0.010 0.000 2.354 22 L HA 0.251 4.598 4.340 0.011 0.000 0.269 22 L C 0.048 176.944 176.870 0.044 0.000 1.005 22 L CA -1.241 53.609 54.840 0.017 0.000 0.819 22 L CB 2.328 44.407 42.059 0.033 0.000 1.311 22 L HN 0.052 8.264 8.230 -0.029 0.000 0.423 23 c N 4.616 123.245 118.600 0.048 0.000 3.247 23 c HA -0.095 4.509 4.570 0.057 0.000 0.573 23 c C -0.654 173.503 174.090 0.111 0.000 1.106 23 c CA -0.815 55.549 56.329 0.058 0.000 1.209 23 c CB -2.966 39.551 42.510 0.012 0.000 1.460 23 c HN 0.299 8.545 8.230 0.028 0.000 0.634 24 Y N 5.799 126.092 120.300 -0.012 0.000 2.762 24 Y HA -0.287 4.255 4.550 -0.013 0.000 0.378 24 Y C -1.181 174.716 175.900 -0.004 0.000 1.374 24 Y CA 0.484 58.578 58.100 -0.009 0.000 1.893 24 Y CB -0.063 38.394 38.460 -0.005 0.000 1.426 24 Y HN -0.333 7.984 8.280 0.216 0.093 0.452 25 R N 7.918 128.393 120.500 -0.042 0.000 2.196 25 R HA 0.019 4.343 4.340 -0.026 0.000 0.340 25 R C -1.145 175.078 176.300 -0.129 0.000 1.043 25 R CA -0.665 55.398 56.100 -0.062 0.000 0.883 25 R CB 0.700 30.980 30.300 -0.033 0.000 1.078 25 R HN 0.169 8.436 8.270 -0.005 0.000 0.462 26 K N 7.066 127.398 120.400 -0.113 0.000 2.322 26 K HA -0.064 4.283 4.320 -0.146 -0.114 0.283 26 K C -2.024 174.571 176.600 -0.008 0.000 1.042 26 K CA 0.663 56.898 56.287 -0.087 0.000 0.958 26 K CB 0.852 33.326 32.500 -0.043 0.000 0.984 26 K HN 0.499 8.708 8.250 -0.068 0.000 0.473 27 M N 5.596 125.196 119.600 -0.000 0.000 2.122 27 M HA 0.314 5.091 4.480 0.092 -0.242 0.269 27 M C 0.335 176.690 176.300 0.091 0.000 0.954 27 M CA -1.214 54.119 55.300 0.056 0.000 0.998 27 M CB 2.331 34.944 32.600 0.023 0.000 1.755 27 M HN -0.423 7.701 8.290 -0.046 0.139 0.459 28 W N 8.188 129.484 121.300 -0.008 0.000 2.292 28 W HA -0.292 4.369 4.660 0.002 0.000 0.330 28 W C -0.374 176.153 176.519 0.014 0.000 1.264 28 W CA 3.701 61.048 57.345 0.004 0.000 1.235 28 W CB 0.029 29.494 29.460 0.008 0.000 1.164 28 W HN 0.370 8.736 8.180 0.310 0.000 0.461 29 c N 1.372 120.139 118.600 0.279 0.000 3.044 29 c HA -0.236 4.449 4.570 0.191 0.000 0.280 29 c C 0.739 174.921 174.090 0.154 0.000 1.109 29 c CA -0.658 55.770 56.329 0.166 0.000 2.542 29 c CB -1.567 40.984 42.510 0.068 0.000 1.546 29 c HN -0.110 8.343 8.230 0.372 0.000 0.467 30 D N 0.854 121.437 120.400 0.305 0.000 2.149 30 D HA -0.354 4.476 4.640 0.316 0.000 0.194 30 D C 0.203 176.603 176.300 0.167 0.000 1.001 30 D CA 2.971 57.149 54.000 0.296 0.000 0.849 30 D CB 0.426 41.423 40.800 0.329 0.000 0.939 30 D HN 0.521 9.117 8.370 0.376 0.000 0.449 31 A N -3.498 119.432 122.820 0.184 0.000 2.032 31 A HA -0.075 4.317 4.320 0.119 0.000 0.169 31 A C 0.060 177.748 177.584 0.172 0.000 1.369 31 A CA -0.253 51.901 52.037 0.196 0.000 2.498 31 A CB 0.372 19.537 19.000 0.275 0.000 2.850 31 A HN -0.790 7.527 8.150 0.192 -0.053 1.174 32 F N -0.006 119.960 119.950 0.027 0.000 3.429 32 F HA -0.388 4.151 4.527 0.021 0.000 0.310 32 F C -0.325 175.494 175.800 0.032 0.000 1.497 32 F CA 1.696 59.712 58.000 0.027 0.000 1.397 32 F CB -0.445 38.573 39.000 0.030 0.000 0.715 32 F HN -0.029 8.592 8.300 0.534 0.000 0.652 33 c N -3.170 115.584 118.600 0.257 0.000 2.091 33 c HA -0.167 4.511 4.570 0.180 0.000 0.237 33 c C 0.338 174.512 174.090 0.140 0.000 0.957 33 c CA -0.723 55.711 56.329 0.174 0.000 2.999 33 c CB -1.712 40.880 42.510 0.137 0.000 1.741 33 c HN -0.165 8.353 8.230 0.305 -0.104 0.308 34 S N 5.168 120.962 115.700 0.157 0.000 2.311 34 S HA -0.172 4.357 4.470 0.098 0.000 0.209 34 S C 0.313 174.960 174.600 0.078 0.000 1.029 34 S CA 1.246 59.516 58.200 0.118 0.000 0.968 34 S CB 0.377 63.664 63.200 0.146 0.000 0.946 34 S HN 0.041 8.457 8.310 0.178 0.000 0.450 35 S N 2.488 118.231 115.700 0.072 0.000 2.217 35 S HA 0.115 4.617 4.470 0.053 0.000 0.168 35 S C -1.496 173.141 174.600 0.061 0.000 1.526 35 S CA -0.536 57.698 58.200 0.057 0.000 1.150 35 S CB 0.110 63.336 63.200 0.043 0.000 1.158 35 S HN 0.025 8.383 8.310 0.080 0.000 0.473 36 R N 1.683 122.228 120.500 0.075 0.000 2.734 36 R HA 0.115 4.498 4.340 0.072 0.000 0.271 36 R C -0.830 175.534 176.300 0.106 0.000 1.021 36 R CA 0.007 56.160 56.100 0.089 0.000 0.893 36 R CB 2.987 33.352 30.300 0.110 0.000 1.244 36 R HN -0.261 8.054 8.270 0.075 0.000 0.464 37 G N 0.927 109.803 108.800 0.127 0.000 2.145 37 G HA2 -0.189 3.961 3.960 0.195 0.000 0.203 37 G HA3 -0.189 3.836 3.960 0.108 0.000 0.203 37 G C -1.067 173.885 174.900 0.087 0.000 1.096 37 G CA -0.234 44.945 45.100 0.132 0.000 1.282 37 G HN -0.015 8.343 8.290 0.114 0.000 0.474 38 K N 0.457 120.897 120.400 0.066 0.000 3.540 38 K HA -0.411 3.941 4.320 0.053 0.000 0.274 38 K C -1.645 174.978 176.600 0.039 0.000 0.890 38 K CA 1.142 57.456 56.287 0.045 0.000 0.701 38 K CB -2.303 30.213 32.500 0.026 0.000 1.523 38 K HN 0.133 8.426 8.250 0.071 0.000 0.450 39 V N -1.647 118.308 119.914 0.067 0.000 2.610 39 V HA 0.204 4.353 4.120 0.048 0.000 0.288 39 V C -0.884 175.257 176.094 0.079 0.000 1.055 39 V CA -1.145 61.203 62.300 0.079 0.000 0.902 39 V CB 2.496 34.409 31.823 0.151 0.000 1.030 39 V HN -0.616 7.620 8.190 0.076 0.000 0.448 40 V N 2.759 122.708 119.914 0.058 0.000 3.503 40 V HA 0.484 4.792 4.120 0.043 -0.162 0.294 40 V C -0.481 175.644 176.094 0.051 0.000 1.102 40 V CA -2.210 60.118 62.300 0.047 0.000 0.979 40 V CB 2.514 34.358 31.823 0.035 0.000 1.240 40 V HN -0.077 8.144 8.190 0.050 0.000 0.444 41 E N -0.908 119.316 120.200 0.040 0.000 3.040 41 E HA 0.060 4.438 4.350 0.048 0.000 0.286 41 E C -1.215 175.412 176.600 0.045 0.000 1.136 41 E CA 0.033 56.460 56.400 0.046 0.000 2.027 41 E CB 1.779 31.511 29.700 0.053 0.000 2.092 41 E HN 0.091 8.470 8.360 0.032 0.000 1.029 42 L N -2.785 118.465 121.223 0.045 0.000 2.277 42 L HA -0.311 4.290 4.340 0.094 -0.204 0.426 42 L C -0.711 176.210 176.870 0.085 0.000 1.004 42 L CA 0.649 55.532 54.840 0.071 0.000 1.153 42 L CB -1.364 40.728 42.059 0.055 0.000 0.484 42 L HN -0.095 8.151 8.230 0.026 0.000 0.512 43 G N 0.856 109.728 108.800 0.120 0.000 5.302 43 G HA2 0.046 4.045 3.960 0.064 0.000 0.223 43 G HA3 0.046 4.053 3.960 0.078 0.000 0.223 43 G C -0.801 174.145 174.900 0.076 0.000 0.832 43 G CA -0.353 44.798 45.100 0.087 0.000 0.714 43 G HN 0.271 8.668 8.290 0.178 0.000 0.444 44 c N -1.746 116.909 118.600 0.093 0.000 0.168 44 c HA -0.359 4.418 4.570 0.068 -0.167 0.017 44 c C -0.981 173.059 174.090 -0.084 0.000 0.171 44 c CA 0.226 56.575 56.329 0.033 0.000 0.499 44 c CB -1.145 41.368 42.510 0.005 0.000 3.212 44 c HN -0.305 8.001 8.230 0.125 0.000 1.118 45 A N 4.783 127.473 122.820 -0.217 0.000 2.443 45 A HA 0.252 4.370 4.320 -0.337 0.000 0.278 45 A C -1.564 175.889 177.584 -0.218 0.000 1.252 45 A CA -0.580 51.215 52.037 -0.404 0.000 0.816 45 A CB 2.550 20.921 19.000 -1.049 0.000 1.369 45 A HN 0.066 8.150 8.150 -0.109 0.000 0.446 46 A N -3.642 119.056 122.820 -0.203 0.000 2.275 46 A HA 0.198 4.464 4.320 -0.090 0.000 0.212 46 A C -0.567 176.958 177.584 -0.098 0.000 1.201 46 A CA 0.671 52.637 52.037 -0.119 0.000 0.843 46 A CB 0.293 19.237 19.000 -0.094 0.000 0.873 46 A HN 0.234 8.223 8.150 -0.269 0.000 0.492 47 T N -4.479 110.003 114.554 -0.121 0.000 2.830 47 T HA 0.069 4.393 4.350 -0.043 0.000 0.322 47 T C -1.124 173.558 174.700 -0.031 0.000 1.501 47 T CA -1.171 60.888 62.100 -0.069 0.000 1.036 47 T CB 1.224 70.054 68.868 -0.065 0.000 1.379 47 T HN -0.704 7.355 8.240 -0.203 0.059 0.493 48 c N 3.189 121.794 118.600 0.008 0.000 2.668 48 c HA 0.442 5.069 4.570 0.096 0.000 0.301 48 c C -0.545 173.575 174.090 0.049 0.000 1.351 48 c CA -3.113 53.245 56.329 0.048 0.000 1.757 48 c CB -1.780 40.748 42.510 0.030 0.000 2.179 48 c HN 0.424 8.651 8.230 -0.004 0.000 0.586 49 P HA -0.036 4.394 4.420 0.017 0.000 0.242 49 P C -0.984 176.345 177.300 0.048 0.000 1.197 49 P CA 0.394 63.514 63.100 0.033 0.000 0.765 49 P CB 0.025 31.737 31.700 0.020 0.000 0.936 50 S N -0.034 115.726 115.700 0.099 0.000 2.448 50 S HA -0.088 4.512 4.470 0.026 -0.115 0.279 50 S C -0.181 174.421 174.600 0.003 0.000 1.195 50 S CA 0.188 58.423 58.200 0.059 0.000 1.051 50 S CB -0.095 63.171 63.200 0.111 0.000 0.948 50 S HN -0.275 8.042 8.310 0.147 0.082 0.493 51 K N 3.922 124.301 120.400 -0.036 0.000 2.657 51 K HA 0.083 4.372 4.320 -0.051 0.000 0.126 51 K C -1.098 175.456 176.600 -0.077 0.000 1.333 51 K CA 0.291 56.549 56.287 -0.048 0.000 1.072 51 K CB -0.089 32.394 32.500 -0.028 0.000 1.240 51 K HN 0.032 8.256 8.250 -0.044 0.000 0.388 52 K N 0.924 121.260 120.400 -0.107 0.000 2.400 52 K HA 0.422 4.664 4.320 -0.129 0.000 0.249 52 K C -1.243 175.221 176.600 -0.228 0.000 1.069 52 K CA -1.998 54.199 56.287 -0.150 0.000 0.965 52 K CB -0.214 32.205 32.500 -0.135 0.000 1.365 52 K HN -0.340 7.850 8.250 -0.099 0.000 0.539 53 P HA -0.057 4.203 4.420 -0.266 0.000 0.209 53 P C -0.137 176.905 177.300 -0.431 0.000 1.203 53 P CA 1.190 64.025 63.100 -0.441 0.000 0.916 53 P CB 0.106 31.454 31.700 -0.587 0.000 0.763 54 Y N -0.837 119.414 120.300 -0.081 0.000 2.802 54 Y HA 0.169 4.640 4.550 -0.131 0.000 0.330 54 Y C -0.650 175.159 175.900 -0.152 0.000 1.193 54 Y CA -1.606 56.420 58.100 -0.122 0.000 1.427 54 Y CB -1.917 36.472 38.460 -0.119 0.000 1.357 54 Y HN -0.094 7.150 8.280 -1.727 0.000 0.501 55 E N 3.519 123.631 120.200 -0.147 0.000 3.371 55 E HA 0.289 4.558 4.350 -0.135 0.000 0.263 55 E C -0.590 175.895 176.600 -0.191 0.000 0.652 55 E CA -1.656 54.652 56.400 -0.153 0.000 1.779 55 E CB 2.055 31.667 29.700 -0.146 0.000 1.956 55 E HN -0.268 8.000 8.360 -0.153 0.000 0.401 56 E N -5.251 114.846 120.200 -0.171 0.000 2.053 56 E HA 0.004 4.491 4.350 -0.137 -0.219 0.277 56 E C -1.672 174.830 176.600 -0.163 0.000 1.060 56 E CA 0.744 57.046 56.400 -0.164 0.000 2.044 56 E CB 1.173 30.765 29.700 -0.181 0.000 3.016 56 E HN 0.320 8.586 8.360 -0.157 0.000 1.095 57 V N -2.936 116.836 119.914 -0.237 0.000 2.655 57 V HA -0.061 4.082 4.120 -0.345 -0.230 0.300 57 V C 0.328 176.279 176.094 -0.237 0.000 1.044 57 V CA 0.248 62.326 62.300 -0.369 0.000 1.095 57 V CB 0.276 31.635 31.823 -0.773 0.000 0.952 57 V HN -0.209 7.847 8.190 -0.223 0.000 0.485 58 T N -1.218 113.226 114.554 -0.183 0.000 3.144 58 T HA 0.161 4.564 4.350 -0.075 -0.099 0.290 58 T C -0.283 174.406 174.700 -0.019 0.000 0.966 58 T CA -1.225 60.824 62.100 -0.085 0.000 0.907 58 T CB 1.122 69.949 68.868 -0.068 0.000 1.152 58 T HN -0.218 7.890 8.240 -0.219 0.000 0.532 59 c N -1.398 117.223 118.600 0.034 0.000 0.168 59 c HA -0.195 4.529 4.570 0.256 0.000 0.017 59 c C -0.620 173.500 174.090 0.050 0.000 0.171 59 c CA 0.024 56.428 56.329 0.125 0.000 0.499 59 c CB -1.188 41.401 42.510 0.132 0.000 3.212 59 c HN -0.409 7.782 8.230 -0.065 0.000 1.118 60 c N 4.479 123.114 118.600 0.058 0.000 3.452 60 c HA 0.370 4.940 4.570 -0.001 0.000 0.251 60 c C -0.349 173.747 174.090 0.009 0.000 1.160 60 c CA -0.266 56.073 56.329 0.017 0.000 1.328 60 c CB -1.001 41.514 42.510 0.008 0.000 1.819 60 c HN 0.399 8.686 8.230 0.096 0.000 0.543 61 S N 5.134 120.836 115.700 0.004 0.000 2.646 61 S HA 0.031 4.502 4.470 0.001 0.000 0.273 61 S C 0.374 174.966 174.600 -0.013 0.000 1.168 61 S CA 0.453 58.652 58.200 -0.002 0.000 1.013 61 S CB 1.150 64.351 63.200 0.002 0.000 1.098 61 S HN -0.138 8.175 8.310 0.005 0.000 0.544 62 T N -5.764 108.782 114.554 -0.012 0.000 13.570 62 T HA -0.486 3.858 4.350 -0.010 0.000 0.417 62 T C -0.118 174.572 174.700 -0.017 0.000 1.455 62 T CA 1.518 63.610 62.100 -0.014 0.000 2.372 62 T CB -1.471 67.388 68.868 -0.014 0.000 2.770 62 T HN 0.217 8.453 8.240 -0.008 0.000 0.499 63 D N 2.186 122.568 120.400 -0.029 0.000 2.898 63 D HA 0.266 4.893 4.640 -0.021 0.000 0.266 63 D C -0.729 175.533 176.300 -0.063 0.000 1.173 63 D CA -0.697 53.281 54.000 -0.036 0.000 1.078 63 D CB 2.130 42.908 40.800 -0.036 0.000 1.326 63 D HN -0.435 7.860 8.370 -0.035 0.054 0.622 64 K N 0.432 120.772 120.400 -0.100 0.000 2.075 64 K HA -0.263 4.034 4.320 -0.242 -0.122 0.246 64 K C 0.215 176.692 176.600 -0.206 0.000 1.293 64 K CA 0.448 56.593 56.287 -0.236 0.000 1.342 64 K CB -2.799 29.428 32.500 -0.454 0.000 0.820 64 K HN 0.198 8.408 8.250 -0.067 0.000 0.436 65 c N 3.318 121.829 118.600 -0.148 0.000 2.422 65 c HA -0.177 4.336 4.570 -0.096 0.000 0.286 65 c C 0.016 174.015 174.090 -0.153 0.000 1.412 65 c CA 0.033 56.291 56.329 -0.119 0.000 1.786 65 c CB -0.510 41.957 42.510 -0.072 0.000 1.835 65 c HN -0.027 8.109 8.230 -0.126 0.018 0.533 66 N N 1.465 120.024 118.700 -0.234 0.000 2.411 66 N HA -0.094 4.563 4.740 -0.138 0.000 0.265 66 N C -1.061 174.310 175.510 -0.231 0.000 1.266 66 N CA 0.206 53.123 53.050 -0.221 0.000 0.889 66 N CB -0.411 37.898 38.487 -0.298 0.000 1.069 66 N HN -0.036 8.106 8.380 -0.282 0.069 0.476 67 P HA 0.012 4.270 4.420 -0.271 0.000 0.196 67 P C -0.357 176.642 177.300 -0.501 0.000 1.151 67 P CA 0.471 63.428 63.100 -0.238 0.000 0.857 67 P CB 0.996 32.654 31.700 -0.071 0.000 0.703 68 H N -5.637 113.458 119.070 0.041 0.000 2.829 68 H HA 0.085 4.676 4.556 0.058 0.000 0.261 68 H C -2.262 173.087 175.328 0.036 0.000 1.464 68 H CA -0.631 55.444 56.048 0.045 0.000 1.132 68 H CB 0.339 30.124 29.762 0.038 0.000 1.800 68 H HN -0.419 7.850 8.280 -0.019 0.000 0.548 69 P HA 0.155 4.627 4.420 0.086 0.000 0.260 69 P C -0.257 177.118 177.300 0.124 0.000 1.207 69 P CA 0.253 63.420 63.100 0.112 0.000 0.780 69 P CB 0.146 31.890 31.700 0.073 0.000 0.789 70 K N 6.787 127.248 120.400 0.102 0.000 1.969 70 K HA -0.449 3.956 4.320 0.142 0.000 0.216 70 K C 1.487 178.129 176.600 0.070 0.000 1.048 70 K CA 2.457 58.803 56.287 0.099 0.000 0.948 70 K CB -0.615 31.931 32.500 0.078 0.000 0.726 70 K HN 0.409 8.710 8.250 0.086 0.000 0.442 71 Q N -2.634 117.195 119.800 0.049 0.000 2.324 71 Q HA -0.295 4.062 4.340 0.028 0.000 0.254 71 Q C -1.520 174.488 176.000 0.013 0.000 1.031 71 Q CA 1.046 56.866 55.803 0.029 0.000 1.030 71 Q CB -0.971 27.782 28.738 0.025 0.000 1.530 71 Q HN 0.286 8.587 8.270 0.052 0.000 0.556 72 R N -2.850 117.657 120.500 0.011 0.000 2.409 72 R HA 0.363 4.693 4.340 -0.017 0.000 0.313 72 R C -1.819 174.489 176.300 0.012 0.000 0.953 72 R CA -2.960 53.134 56.100 -0.010 0.000 0.849 72 R CB 0.133 30.414 30.300 -0.031 0.000 1.171 72 R HN -0.106 8.075 8.270 0.025 0.104 0.458 73 P HA 0.139 4.563 4.420 0.020 0.008 0.289 73 P C -0.196 177.115 177.300 0.017 0.000 1.239 73 P CA -0.656 62.453 63.100 0.015 0.000 0.915 73 P CB 1.358 33.065 31.700 0.011 0.000 1.400 74 G N 0.000 108.808 108.800 0.013 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.965 3.960 0.008 0.000 0.000 74 G CA 0.000 45.106 45.100 0.010 0.000 0.000 74 G HN 0.000 8.336 8.290 0.017 -0.035 0.000