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 1kl8_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 4.166 4.170 -0.007 0.000 0.000 1 I C 0.000 176.108 176.117 -0.014 0.000 0.000 1 I CA 0.000 61.296 61.300 -0.007 0.000 0.000 1 I CB 0.000 38.000 38.000 -0.000 0.000 0.000 2 V N 6.554 126.455 119.914 -0.021 0.000 3.177 2 V HA 0.441 4.617 4.120 -0.037 -0.078 0.319 2 V C -2.536 173.538 176.094 -0.032 0.000 1.125 2 V CA -2.510 59.767 62.300 -0.039 0.000 1.029 2 V CB 3.585 35.371 31.823 -0.062 0.000 1.119 2 V HN 0.026 8.206 8.190 -0.016 0.000 0.452 3 c N 2.766 121.337 118.600 -0.049 0.000 2.989 3 c HA 0.429 5.001 4.570 0.003 0.000 0.397 3 c C -0.628 173.430 174.090 -0.053 0.000 1.022 3 c CA -0.732 55.582 56.329 -0.025 0.000 1.232 3 c CB 0.850 43.355 42.510 -0.007 0.000 1.638 3 c HN 0.714 8.902 8.230 -0.069 0.000 0.534 4 H N 7.606 126.648 119.070 -0.047 0.000 3.134 4 H HA -0.196 4.468 4.556 -0.036 -0.130 0.326 4 H C 0.612 175.900 175.328 -0.067 0.000 1.017 4 H CA 1.816 57.834 56.048 -0.051 0.000 1.359 4 H CB 0.593 30.324 29.762 -0.052 0.000 1.300 4 H HN 0.375 8.726 8.280 0.118 0.000 0.596 5 T N 1.143 115.716 114.554 0.031 0.000 2.649 5 T HA -0.222 4.118 4.350 -0.017 0.000 0.337 5 T C 0.765 175.456 174.700 -0.016 0.000 1.070 5 T CA 0.702 62.804 62.100 0.003 0.000 1.052 5 T CB 0.705 69.577 68.868 0.007 0.000 0.994 5 T HN -0.331 7.931 8.240 0.036 0.000 0.544 6 T N 1.014 115.550 114.554 -0.030 0.000 2.848 6 T HA -0.353 4.125 4.350 -0.094 -0.183 0.269 6 T C -0.787 173.892 174.700 -0.036 0.000 1.081 6 T CA 3.340 65.413 62.100 -0.045 0.000 1.125 6 T CB -0.140 68.720 68.868 -0.013 0.000 0.848 6 T HN 0.244 8.474 8.240 -0.016 0.000 0.503 7 A N -4.028 118.787 122.820 -0.010 0.000 2.917 7 A HA -0.235 4.096 4.320 0.017 0.000 0.286 7 A C 0.020 177.606 177.584 0.003 0.000 1.435 7 A CA 0.493 52.529 52.037 -0.001 0.000 0.737 7 A CB -1.603 17.385 19.000 -0.019 0.000 1.049 7 A HN 0.037 8.123 8.150 0.001 0.065 0.483 8 T N -2.076 112.483 114.554 0.009 0.000 2.720 8 T HA -0.242 4.117 4.350 0.015 0.000 0.268 8 T C 0.906 175.614 174.700 0.014 0.000 1.037 8 T CA 2.213 64.321 62.100 0.013 0.000 1.144 8 T CB 0.212 69.087 68.868 0.013 0.000 0.864 8 T HN 0.201 8.446 8.240 0.009 0.000 0.444 9 S N -0.111 115.597 115.700 0.013 0.000 5.768 9 S HA 0.101 4.578 4.470 0.012 0.000 0.129 9 S C -2.326 172.282 174.600 0.013 0.000 1.124 9 S CA 0.442 58.649 58.200 0.012 0.000 1.411 9 S CB -0.459 62.748 63.200 0.012 0.000 1.995 9 S HN -0.549 7.745 8.310 0.014 0.024 0.565 10 P HA 0.231 4.661 4.420 0.015 0.000 0.291 10 P C -1.399 175.921 177.300 0.033 0.000 1.340 10 P CA -0.524 62.587 63.100 0.018 0.000 0.799 10 P CB 0.256 31.964 31.700 0.013 0.000 0.917 11 I N 5.728 126.325 120.570 0.045 0.000 2.691 11 I HA -0.209 4.020 4.170 0.098 0.000 0.288 11 I C -0.664 175.530 176.117 0.127 0.000 1.143 11 I CA 0.904 62.261 61.300 0.096 0.000 1.364 11 I CB -1.371 36.674 38.000 0.076 0.000 1.435 11 I HN 0.179 8.407 8.210 0.030 0.000 0.551 12 S N 7.958 123.719 115.700 0.102 0.000 3.012 12 S HA 0.400 4.880 4.470 0.017 0.000 0.254 12 S C -1.970 172.578 174.600 -0.088 0.000 1.030 12 S CA -1.094 57.118 58.200 0.019 0.000 1.053 12 S CB 2.022 65.221 63.200 -0.002 0.000 1.286 12 S HN -0.114 8.253 8.310 0.095 0.000 0.633 13 A N -0.736 122.001 122.820 -0.138 0.000 2.520 13 A HA 0.201 4.333 4.320 -0.313 0.000 0.298 13 A C -1.728 175.785 177.584 -0.119 0.000 1.051 13 A CA -0.519 51.380 52.037 -0.229 0.000 0.690 13 A CB 1.975 20.799 19.000 -0.293 0.000 1.281 13 A HN 0.101 8.203 8.150 -0.080 0.000 0.402 14 V N 0.238 120.089 119.914 -0.105 0.000 3.188 14 V HA 0.356 4.444 4.120 -0.053 0.000 0.305 14 V C -1.081 174.982 176.094 -0.051 0.000 1.232 14 V CA -2.369 59.895 62.300 -0.059 0.000 1.043 14 V CB 4.345 36.146 31.823 -0.037 0.000 1.068 14 V HN 0.240 8.348 8.190 -0.136 0.000 0.439 15 T N 2.726 117.261 114.554 -0.033 0.000 2.899 15 T HA 0.024 4.358 4.350 -0.027 0.000 0.295 15 T C -0.038 174.654 174.700 -0.013 0.000 1.033 15 T CA 1.074 63.160 62.100 -0.023 0.000 1.084 15 T CB 0.560 69.418 68.868 -0.016 0.000 0.979 15 T HN -0.051 8.172 8.240 -0.028 0.000 0.532 16 c N 5.593 124.189 118.600 -0.006 0.000 2.539 16 c HA 0.121 4.696 4.570 0.008 0.000 0.392 16 c C -1.393 172.703 174.090 0.009 0.000 1.269 16 c CA -1.282 55.050 56.329 0.006 0.000 2.250 16 c CB -0.974 41.542 42.510 0.011 0.000 2.584 16 c HN 0.296 8.522 8.230 -0.008 0.000 0.589 17 P HA 0.009 4.437 4.420 0.012 0.000 0.271 17 P C -1.809 175.499 177.300 0.014 0.000 1.233 17 P CA -0.963 62.147 63.100 0.016 0.000 0.795 17 P CB -0.201 31.514 31.700 0.023 0.000 0.936 18 P HA -0.189 4.236 4.420 0.008 0.000 0.216 18 P C 0.527 177.834 177.300 0.011 0.000 1.150 18 P CA 1.666 64.772 63.100 0.010 0.000 0.837 18 P CB 0.241 31.946 31.700 0.008 0.000 0.786 19 G N -1.339 107.469 108.800 0.014 0.000 2.473 19 G HA2 -0.129 3.838 3.960 0.012 0.000 0.212 19 G HA3 -0.129 3.840 3.960 0.015 0.000 0.212 19 G C -0.092 174.820 174.900 0.020 0.000 1.211 19 G CA 0.041 45.151 45.100 0.015 0.000 0.813 19 G HN -0.235 8.023 8.290 0.016 0.040 0.541 20 E N 0.380 120.596 120.200 0.028 0.000 2.390 20 E HA -0.163 4.285 4.350 0.039 -0.074 0.261 20 E C -0.739 175.881 176.600 0.033 0.000 1.076 20 E CA 1.279 57.703 56.400 0.039 0.000 0.905 20 E CB 0.221 29.956 29.700 0.058 0.000 0.984 20 E HN -0.281 8.095 8.360 0.027 0.000 0.427 21 N N -0.880 117.842 118.700 0.038 0.000 2.340 21 N HA 0.073 4.826 4.740 0.022 0.000 0.287 21 N C -0.980 174.550 175.510 0.033 0.000 0.834 21 N CA 0.978 54.045 53.050 0.028 0.000 0.906 21 N CB 3.138 41.637 38.487 0.020 0.000 1.857 21 N HN 0.592 8.901 8.380 0.049 0.100 1.030 22 L N -2.327 118.922 121.223 0.043 0.000 2.461 22 L HA 0.141 4.744 4.340 0.038 -0.240 0.272 22 L C -0.573 176.337 176.870 0.067 0.000 1.197 22 L CA 0.130 55.000 54.840 0.050 0.000 0.836 22 L CB 0.147 42.237 42.059 0.051 0.000 1.105 22 L HN -0.730 7.528 8.230 0.046 0.000 0.477 23 c N 1.110 119.741 118.600 0.052 0.000 2.347 23 c HA 0.447 5.125 4.570 -0.002 -0.110 0.353 23 c C -0.020 174.106 174.090 0.061 0.000 1.273 23 c CA 0.031 56.377 56.329 0.027 0.000 1.861 23 c CB -1.479 41.042 42.510 0.020 0.000 2.420 23 c HN -0.117 8.140 8.230 0.045 0.000 0.542 24 Y N 2.665 122.965 120.300 -0.001 0.000 2.496 24 Y HA 0.859 5.546 4.550 -0.022 -0.150 0.331 24 Y C -2.235 173.643 175.900 -0.037 0.000 1.140 24 Y CA -3.087 55.002 58.100 -0.017 0.000 1.166 24 Y CB 3.050 41.503 38.460 -0.011 0.000 1.249 24 Y HN 1.135 9.331 8.280 -0.140 0.000 0.479 25 R N -2.361 118.231 120.500 0.153 0.000 2.515 25 R HA 0.476 4.950 4.340 -0.088 -0.187 0.291 25 R C -1.308 175.050 176.300 0.098 0.000 1.046 25 R CA -1.470 54.639 56.100 0.014 0.000 0.914 25 R CB 3.171 33.403 30.300 -0.113 0.000 1.191 25 R HN 0.394 8.797 8.270 0.222 0.000 0.435 26 K N 6.694 127.151 120.400 0.094 0.000 2.265 26 K HA 0.683 5.224 4.320 0.071 -0.179 0.267 26 K C -1.311 175.216 176.600 -0.122 0.000 0.994 26 K CA -0.787 55.538 56.287 0.062 0.000 0.860 26 K CB 2.674 35.275 32.500 0.170 0.000 1.099 26 K HN -0.042 8.245 8.250 0.062 0.000 0.448 27 M N 4.008 123.543 119.600 -0.109 0.000 2.378 27 M HA 0.340 4.497 4.480 -0.538 0.000 0.289 27 M C -1.730 174.536 176.300 -0.057 0.000 1.136 27 M CA -0.553 54.594 55.300 -0.255 0.000 0.917 27 M CB 2.828 35.291 32.600 -0.228 0.000 1.669 27 M HN -0.092 8.191 8.290 -0.012 0.000 0.461 28 W N -1.323 119.972 121.300 -0.008 0.000 2.357 28 W HA 0.382 5.120 4.660 0.000 -0.078 0.386 28 W C -1.609 174.900 176.519 -0.016 0.000 0.889 28 W CA 0.045 57.386 57.345 -0.006 0.000 2.425 28 W CB -1.400 28.058 29.460 -0.003 0.000 1.244 28 W HN 0.104 7.852 8.180 -0.719 0.000 0.646 29 c N 1.361 119.984 118.600 0.038 0.000 3.003 29 c HA 0.013 4.608 4.570 0.043 0.000 0.499 29 c C -0.047 174.032 174.090 -0.017 0.000 1.327 29 c CA -0.232 56.099 56.329 0.004 0.000 2.544 29 c CB 0.509 42.986 42.510 -0.055 0.000 3.143 29 c HN -0.544 7.587 8.230 -0.047 0.070 0.510 30 D N 0.086 120.469 120.400 -0.028 0.000 2.802 30 D HA -0.210 4.422 4.640 -0.014 0.000 0.229 30 D C -1.176 175.144 176.300 0.035 0.000 1.203 30 D CA 0.797 54.797 54.000 0.001 0.000 0.712 30 D CB -0.261 40.549 40.800 0.017 0.000 0.973 30 D HN 0.072 8.402 8.370 -0.067 0.000 0.407 31 A N -0.918 121.935 122.820 0.056 0.000 3.406 31 A HA 0.146 4.604 4.320 0.230 0.000 0.114 31 A C -1.998 175.745 177.584 0.266 0.000 1.338 31 A CA 0.336 52.467 52.037 0.156 0.000 1.496 31 A CB 0.982 19.995 19.000 0.022 0.000 1.305 31 A HN -0.249 7.922 8.150 0.036 0.000 0.582 32 F N -4.674 115.288 119.950 0.020 0.000 3.719 32 F HA 0.220 4.758 4.527 0.018 0.000 0.371 32 F C -0.957 174.857 175.800 0.023 0.000 1.007 32 F CA -1.495 56.516 58.000 0.019 0.000 1.585 32 F CB -0.981 38.028 39.000 0.015 0.000 2.064 32 F HN -0.455 7.673 8.300 -0.286 0.000 0.853 33 c N 3.763 122.296 118.600 -0.112 0.000 2.551 33 c HA 0.010 4.478 4.570 -0.170 0.000 0.284 33 c C 0.555 174.648 174.090 0.005 0.000 1.329 33 c CA 0.388 56.664 56.329 -0.088 0.000 1.683 33 c CB -2.120 40.364 42.510 -0.043 0.000 1.730 33 c HN 0.621 8.716 8.230 -0.018 0.124 0.591 34 S N -0.491 115.260 115.700 0.085 0.000 3.423 34 S HA -0.246 4.309 4.470 0.142 0.000 0.847 34 S C -0.324 174.312 174.600 0.060 0.000 1.172 34 S CA 0.243 58.504 58.200 0.101 0.000 0.998 34 S CB 0.590 63.846 63.200 0.093 0.000 0.656 34 S HN -0.472 7.822 8.310 0.135 0.097 0.293 35 S N 0.925 116.655 115.700 0.050 0.000 4.083 35 S HA -0.312 4.173 4.470 0.025 0.000 0.252 35 S C -0.603 174.010 174.600 0.021 0.000 1.833 35 S CA 2.376 60.594 58.200 0.030 0.000 4.169 35 S CB -0.190 63.026 63.200 0.027 0.000 0.304 35 S HN 0.358 8.703 8.310 0.058 0.000 0.456 36 R N 2.049 122.563 120.500 0.023 0.000 3.026 36 R HA 0.317 4.657 4.340 -0.001 0.000 0.317 36 R C -0.278 176.048 176.300 0.043 0.000 1.278 36 R CA -1.460 54.651 56.100 0.018 0.000 1.407 36 R CB 0.174 30.482 30.300 0.013 0.000 1.368 36 R HN -0.213 8.039 8.270 0.027 0.034 0.612 37 G N 1.921 110.756 108.800 0.058 0.000 2.805 37 G HA2 -0.422 3.609 3.960 0.118 0.000 0.360 37 G HA3 -0.422 3.612 3.960 0.124 0.000 0.360 37 G C -1.174 173.759 174.900 0.055 0.000 1.164 37 G CA 1.511 46.668 45.100 0.095 0.000 0.954 37 G HN 0.030 8.350 8.290 0.050 0.000 0.597 38 K N 2.129 122.555 120.400 0.042 0.000 2.385 38 K HA 0.341 4.596 4.320 -0.107 0.000 0.248 38 K C 0.237 176.724 176.600 -0.188 0.000 0.955 38 K CA -1.461 54.768 56.287 -0.097 0.000 0.816 38 K CB 2.746 35.166 32.500 -0.132 0.000 1.250 38 K HN -0.570 7.771 8.250 0.152 0.000 0.434 39 V N 2.115 121.799 119.914 -0.384 0.000 2.257 39 V HA -0.441 3.473 4.120 -0.344 0.000 0.257 39 V C -0.278 175.559 176.094 -0.427 0.000 1.077 39 V CA 1.968 63.941 62.300 -0.544 0.000 1.063 39 V CB -0.094 30.936 31.823 -1.322 0.000 0.664 39 V HN 0.471 8.413 8.190 -0.413 0.000 0.450 40 V N -8.437 111.201 119.914 -0.459 0.000 5.195 40 V HA -0.396 3.642 4.120 -0.355 -0.131 0.361 40 V C -1.397 174.541 176.094 -0.260 0.000 0.690 40 V CA 0.852 62.927 62.300 -0.375 0.000 1.388 40 V CB -1.467 30.024 31.823 -0.552 0.000 1.652 40 V HN -0.472 7.407 8.190 -0.518 0.000 0.461 41 E N 6.760 126.838 120.200 -0.203 0.000 2.073 41 E HA 0.259 4.541 4.350 -0.112 0.000 0.269 41 E C -0.601 175.899 176.600 -0.166 0.000 0.917 41 E CA -1.669 54.660 56.400 -0.118 0.000 0.757 41 E CB 1.386 31.072 29.700 -0.023 0.000 1.111 41 E HN -0.319 7.920 8.360 -0.201 0.000 0.410 42 L N 3.079 124.177 121.223 -0.208 0.000 2.474 42 L HA 0.588 4.902 4.340 -0.377 -0.200 0.259 42 L C 1.335 177.908 176.870 -0.495 0.000 1.232 42 L CA -0.391 54.261 54.840 -0.314 0.000 0.821 42 L CB 0.167 42.126 42.059 -0.168 0.000 1.108 42 L HN 0.203 8.342 8.230 -0.151 0.000 0.495 43 G N -3.317 105.094 108.800 -0.648 0.000 2.368 43 G HA2 -0.092 3.693 3.960 -0.292 0.000 0.301 43 G HA3 -0.092 3.331 3.960 -0.895 0.000 0.301 43 G C -2.584 171.991 174.900 -0.541 0.000 1.640 43 G CA -0.267 44.436 45.100 -0.661 0.000 0.941 43 G HN -0.427 7.562 8.290 -0.502 0.000 0.695 44 c N 2.654 121.183 118.600 -0.119 0.000 2.539 44 c HA 0.732 5.450 4.570 0.027 -0.132 0.392 44 c C -0.815 173.436 174.090 0.269 0.000 1.269 44 c CA -0.788 55.574 56.329 0.054 0.000 2.250 44 c CB 0.020 42.554 42.510 0.040 0.000 2.584 44 c HN 0.529 8.712 8.230 -0.078 0.000 0.589 45 A N 4.654 127.624 122.820 0.250 0.000 2.532 45 A HA 0.295 4.719 4.320 0.173 0.000 0.290 45 A C -2.065 175.576 177.584 0.096 0.000 1.143 45 A CA -0.652 51.508 52.037 0.205 0.000 0.728 45 A CB 3.317 22.458 19.000 0.235 0.000 1.317 45 A HN 0.813 9.060 8.150 0.161 0.000 0.414 46 A N -1.356 121.495 122.820 0.052 0.000 2.055 46 A HA 0.124 4.464 4.320 0.034 0.000 0.205 46 A C -0.755 176.840 177.584 0.018 0.000 1.235 46 A CA 1.147 53.202 52.037 0.030 0.000 0.822 46 A CB 0.264 19.276 19.000 0.020 0.000 0.903 46 A HN 0.478 8.650 8.150 0.038 0.000 0.473 47 T N -4.596 109.962 114.554 0.007 0.000 2.940 47 T HA 0.313 4.664 4.350 0.002 0.000 0.288 47 T C -1.943 172.756 174.700 -0.001 0.000 1.033 47 T CA -1.493 60.606 62.100 -0.003 0.000 1.033 47 T CB 2.894 71.752 68.868 -0.016 0.000 1.079 47 T HN -0.418 7.824 8.240 0.003 0.000 0.496 48 c N 3.481 122.079 118.600 -0.002 0.000 3.287 48 c HA 0.423 4.991 4.570 -0.003 0.000 0.260 48 c C -1.865 172.218 174.090 -0.011 0.000 1.133 48 c CA -2.093 54.235 56.329 -0.001 0.000 1.402 48 c CB -0.627 41.890 42.510 0.012 0.000 1.832 48 c HN 0.468 8.694 8.230 -0.005 0.000 0.509 49 P HA 0.265 4.673 4.420 -0.021 0.000 0.286 49 P C -1.611 175.671 177.300 -0.030 0.000 1.293 49 P CA -0.484 62.601 63.100 -0.026 0.000 0.770 49 P CB 0.837 32.517 31.700 -0.032 0.000 1.206 50 S N -1.566 114.112 115.700 -0.037 0.000 2.582 50 S HA 0.162 4.597 4.470 -0.058 0.000 0.296 50 S C -1.442 173.125 174.600 -0.055 0.000 1.118 50 S CA 0.805 58.977 58.200 -0.047 0.000 0.947 50 S CB 0.174 63.353 63.200 -0.035 0.000 1.131 50 S HN 0.105 8.394 8.310 -0.035 0.000 0.453 51 K N 2.861 123.210 120.400 -0.085 0.000 3.118 51 K HA 0.074 4.350 4.320 -0.074 0.000 0.199 51 K C -1.099 175.388 176.600 -0.187 0.000 1.379 51 K CA 0.184 56.414 56.287 -0.094 0.000 0.742 51 K CB -0.879 31.585 32.500 -0.059 0.000 1.201 51 K HN 0.119 8.306 8.250 -0.105 0.000 0.499 52 K N -1.214 119.033 120.400 -0.256 0.000 4.361 52 K HA -0.277 3.785 4.320 -0.429 0.000 0.294 52 K C -1.152 174.932 176.600 -0.861 0.000 0.970 52 K CA 0.018 55.969 56.287 -0.560 0.000 0.913 52 K CB -2.305 29.873 32.500 -0.536 0.000 1.583 52 K HN 0.384 8.532 8.250 -0.170 0.000 0.438 53 P HA -0.183 4.106 4.420 -0.219 0.000 0.215 53 P C -0.066 177.082 177.300 -0.252 0.000 1.153 53 P CA 1.296 64.218 63.100 -0.296 0.000 0.853 53 P CB 0.295 31.913 31.700 -0.137 0.000 0.788 54 Y N -7.126 113.186 120.300 0.021 0.000 4.604 54 Y HA -0.364 4.200 4.550 0.023 0.000 0.230 54 Y C -1.105 174.818 175.900 0.037 0.000 1.066 54 Y CA 0.265 58.379 58.100 0.024 0.000 1.990 54 Y CB -2.236 36.235 38.460 0.019 0.000 1.619 54 Y HN -0.070 7.991 8.280 -0.365 0.000 0.649 55 E N -3.706 116.560 120.200 0.109 0.000 7.455 55 E HA -0.221 4.322 4.350 0.104 -0.131 0.193 55 E C -1.891 174.760 176.600 0.085 0.000 0.902 55 E CA 0.178 56.648 56.400 0.117 0.000 1.685 55 E CB -0.087 29.712 29.700 0.163 0.000 0.894 55 E HN -0.218 8.097 8.360 0.039 0.068 0.268 56 E N 2.787 123.018 120.200 0.052 0.000 2.049 56 E HA 0.280 4.665 4.350 0.059 0.000 0.196 56 E C -2.481 174.135 176.600 0.026 0.000 1.255 56 E CA -1.034 55.385 56.400 0.032 0.000 0.906 56 E CB 3.151 32.845 29.700 -0.010 0.000 1.970 56 E HN 0.059 8.443 8.360 0.040 0.000 0.509 57 V N -0.528 119.383 119.914 -0.005 0.000 2.334 57 V HA 0.335 4.632 4.120 0.048 -0.148 0.281 57 V C -0.197 175.897 176.094 -0.001 0.000 1.016 57 V CA -1.375 60.922 62.300 -0.004 0.000 0.832 57 V CB 0.020 31.774 31.823 -0.115 0.000 0.999 57 V HN 0.232 8.409 8.190 -0.023 0.000 0.439 58 T N 6.495 121.067 114.554 0.031 0.000 2.897 58 T HA 0.328 4.681 4.350 0.004 0.000 0.278 58 T C -0.631 174.109 174.700 0.067 0.000 0.981 58 T CA -1.523 60.590 62.100 0.023 0.000 0.973 58 T CB 2.219 71.087 68.868 0.000 0.000 1.092 58 T HN 0.138 8.412 8.240 0.056 0.000 0.543 59 c N -2.726 115.902 118.600 0.047 0.000 3.211 59 c HA 0.753 5.491 4.570 0.069 -0.127 0.350 59 c C -1.677 172.434 174.090 0.034 0.000 1.413 59 c CA -1.642 54.725 56.329 0.064 0.000 1.203 59 c CB 2.887 45.456 42.510 0.099 0.000 1.506 59 c HN 0.141 8.385 8.230 0.022 0.000 0.448 60 c N 1.759 120.381 118.600 0.036 0.000 2.642 60 c HA 0.380 4.962 4.570 0.020 0.000 0.344 60 c C -0.815 173.292 174.090 0.028 0.000 1.110 60 c CA 0.131 56.475 56.329 0.025 0.000 1.298 60 c CB 3.062 45.585 42.510 0.020 0.000 1.827 60 c HN 0.384 8.644 8.230 0.050 0.000 0.467 61 S N 9.374 125.088 115.700 0.022 0.000 4.051 61 S HA 0.066 4.551 4.470 0.026 0.000 0.215 61 S C -0.568 174.043 174.600 0.018 0.000 1.289 61 S CA 0.999 59.212 58.200 0.021 0.000 0.907 61 S CB -1.381 61.828 63.200 0.016 0.000 1.603 61 S HN 0.427 8.748 8.310 0.019 0.000 0.453 62 T N 1.833 116.400 114.554 0.021 0.000 2.661 62 T HA 0.137 4.496 4.350 0.015 0.000 0.305 62 T C -1.388 173.324 174.700 0.020 0.000 1.535 62 T CA -1.504 60.608 62.100 0.018 0.000 1.000 62 T CB 1.822 70.701 68.868 0.018 0.000 1.811 62 T HN -0.313 7.904 8.240 0.026 0.038 0.471 63 D N 2.216 122.626 120.400 0.018 0.000 2.063 63 D HA -0.045 4.734 4.640 0.008 -0.135 0.289 63 D C 0.894 177.211 176.300 0.028 0.000 1.111 63 D CA 0.065 54.072 54.000 0.013 0.000 1.023 63 D CB 0.269 41.070 40.800 0.002 0.000 1.152 63 D HN 0.103 8.483 8.370 0.017 0.000 0.465 64 K N -1.927 118.490 120.400 0.028 0.000 2.024 64 K HA -0.240 4.184 4.320 0.174 0.000 0.210 64 K C -0.710 175.967 176.600 0.130 0.000 1.181 64 K CA 1.025 57.378 56.287 0.110 0.000 1.234 64 K CB -2.414 30.088 32.500 0.005 0.000 1.179 64 K HN 0.210 8.460 8.250 -0.000 0.000 0.230 65 c N 2.405 121.059 118.600 0.090 0.000 2.906 65 c HA 0.109 4.709 4.570 0.049 0.000 0.274 65 c C -0.188 173.918 174.090 0.027 0.000 1.257 65 c CA -0.320 56.041 56.329 0.052 0.000 1.695 65 c CB -1.177 41.355 42.510 0.035 0.000 1.958 65 c HN 0.332 8.555 8.230 0.081 0.056 0.619 66 N N -0.530 118.184 118.700 0.022 0.000 2.313 66 N HA 0.113 4.819 4.740 -0.055 0.000 0.207 66 N C -2.460 172.944 175.510 -0.178 0.000 1.141 66 N CA -1.614 51.401 53.050 -0.058 0.000 0.830 66 N CB -1.961 36.482 38.487 -0.073 0.000 1.008 66 N HN 0.126 8.487 8.380 0.088 0.072 0.481 67 P HA -0.098 3.723 4.420 -0.999 0.000 0.252 67 P C -0.861 176.348 177.300 -0.152 0.000 1.183 67 P CA 0.464 63.345 63.100 -0.364 0.000 0.973 67 P CB -0.575 31.091 31.700 -0.057 0.000 0.990 68 H N 7.700 126.585 119.070 -0.308 0.000 2.293 68 H HA -0.190 4.279 4.556 -0.144 0.000 0.300 68 H C -0.429 174.827 175.328 -0.120 0.000 1.082 68 H CA 2.533 58.474 56.048 -0.179 0.000 1.308 68 H CB -1.687 27.974 29.762 -0.169 0.000 1.375 68 H HN 0.031 8.127 8.280 -0.307 0.000 0.495 69 P HA -0.181 4.084 4.420 -0.257 0.000 0.208 69 P C -0.552 176.683 177.300 -0.108 0.000 1.189 69 P CA 0.919 63.911 63.100 -0.179 0.000 0.931 69 P CB 0.153 31.788 31.700 -0.108 0.000 0.783 70 K N -2.746 117.619 120.400 -0.058 0.000 2.975 70 K HA -0.198 4.116 4.320 -0.010 0.000 0.257 70 K C -1.026 175.557 176.600 -0.028 0.000 1.005 70 K CA 0.641 56.912 56.287 -0.027 0.000 0.738 70 K CB -1.177 31.313 32.500 -0.017 0.000 1.236 70 K HN 0.150 8.369 8.250 -0.052 0.000 0.483 71 Q N -2.498 117.280 119.800 -0.036 0.000 2.390 71 Q HA 0.064 4.384 4.340 -0.033 0.000 0.249 71 Q C -0.331 175.657 176.000 -0.021 0.000 0.996 71 Q CA -0.038 55.744 55.803 -0.035 0.000 0.899 71 Q CB 0.277 28.986 28.738 -0.048 0.000 1.216 71 Q HN -0.208 7.997 8.270 -0.042 0.040 0.465 72 R N 6.049 126.539 120.500 -0.016 0.000 2.532 72 R HA 0.415 4.749 4.340 -0.010 0.000 0.297 72 R C -1.732 174.561 176.300 -0.011 0.000 0.984 72 R CA -2.171 53.922 56.100 -0.011 0.000 0.884 72 R CB 1.137 31.434 30.300 -0.006 0.000 1.182 72 R HN 0.332 8.592 8.270 -0.017 0.000 0.442 73 P HA 0.145 4.558 4.420 -0.011 0.000 0.288 73 P C -0.519 176.777 177.300 -0.008 0.000 1.291 73 P CA -0.236 62.858 63.100 -0.009 0.000 0.766 73 P CB 0.731 32.426 31.700 -0.009 0.000 1.242 74 G N 0.000 108.796 108.800 -0.007 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.956 3.960 -0.006 0.000 0.000 74 G CA 0.000 45.096 45.100 -0.006 0.000 0.000 74 G HN 0.000 8.285 8.290 -0.008 0.000 0.000