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 2fuh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 M HA 0.000 4.481 4.480 0.002 0.000 0.000 1 M C 0.000 176.293 176.300 -0.012 0.000 0.000 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.000 1 M CB 0.000 32.605 32.600 0.008 0.000 0.000 2 Q N -0.018 119.781 119.800 -0.002 0.000 2.365 2 Q HA 1.049 5.532 4.340 -0.072 -0.186 0.269 2 Q C -1.215 174.787 176.000 0.004 0.000 1.061 2 Q CA -1.100 54.683 55.803 -0.033 0.000 0.816 2 Q CB 3.181 31.901 28.738 -0.030 0.000 1.325 2 Q HN 0.074 8.356 8.270 0.020 0.000 0.446 3 I N -3.355 117.174 120.570 -0.067 0.000 2.827 3 I HA 0.391 4.690 4.170 0.215 0.000 0.298 3 I C -2.660 173.412 176.117 -0.074 0.000 1.235 3 I CA -0.820 60.507 61.300 0.044 0.000 1.021 3 I CB 3.861 41.881 38.000 0.033 0.000 1.259 3 I HN 0.047 8.160 8.210 -0.162 0.000 0.427 4 F N 2.522 122.484 119.950 0.020 0.000 2.399 4 F HA 0.384 4.923 4.527 0.021 0.000 0.334 4 F C -0.624 175.197 175.800 0.035 0.000 1.097 4 F CA -1.272 56.744 58.000 0.027 0.000 1.076 4 F CB 2.338 41.358 39.000 0.034 0.000 1.162 4 F HN 0.359 9.006 8.300 0.577 0.000 0.495 5 V N -3.882 116.129 119.914 0.162 0.000 2.569 5 V HA 0.683 5.044 4.120 0.137 -0.158 0.301 5 V C -2.011 174.152 176.094 0.114 0.000 1.044 5 V CA -2.054 60.315 62.300 0.115 0.000 0.874 5 V CB 2.539 34.389 31.823 0.045 0.000 1.002 5 V HN 0.051 8.311 8.190 0.117 0.000 0.424 6 K N 6.689 127.166 120.400 0.128 0.000 2.345 6 K HA 0.982 5.595 4.320 0.097 -0.235 0.255 6 K C -1.192 175.474 176.600 0.110 0.000 0.934 6 K CA -1.738 54.620 56.287 0.119 0.000 0.801 6 K CB 3.799 36.379 32.500 0.134 0.000 1.137 6 K HN 0.139 8.476 8.250 0.146 0.000 0.424 7 T N 4.239 118.836 114.554 0.072 0.000 2.938 7 T HA 0.553 5.155 4.350 0.018 -0.240 0.285 7 T C 1.750 176.490 174.700 0.067 0.000 1.028 7 T CA -3.259 58.867 62.100 0.043 0.000 1.005 7 T CB 2.162 71.036 68.868 0.010 0.000 1.157 7 T HN 0.045 8.323 8.240 0.063 0.000 0.550 8 L N 1.466 122.722 121.223 0.054 0.000 2.191 8 L HA -0.075 4.319 4.340 0.091 0.000 0.212 8 L C 1.404 178.299 176.870 0.041 0.000 1.103 8 L CA 2.506 57.384 54.840 0.063 0.000 0.769 8 L CB -1.304 40.784 42.059 0.049 0.000 0.908 8 L HN 0.703 8.946 8.230 0.022 0.000 0.438 9 T N -5.001 109.571 114.554 0.030 0.000 3.155 9 T HA -0.106 4.256 4.350 0.020 0.000 0.264 9 T C 1.163 175.880 174.700 0.027 0.000 1.160 9 T CA 0.435 62.549 62.100 0.023 0.000 1.075 9 T CB 0.080 68.957 68.868 0.016 0.000 0.921 9 T HN -0.514 7.710 8.240 0.025 0.031 0.533 10 G N 0.301 109.123 108.800 0.037 0.000 2.205 10 G HA2 -0.488 3.499 3.960 0.045 0.000 0.261 10 G HA3 -0.488 3.490 3.960 0.031 0.000 0.261 10 G C -0.539 174.385 174.900 0.041 0.000 0.980 10 G CA -0.035 45.089 45.100 0.039 0.000 0.632 10 G HN -0.158 7.944 8.290 0.045 0.215 0.533 11 K N 2.238 122.660 120.400 0.036 0.000 2.451 11 K HA -0.072 4.267 4.320 0.032 0.000 0.280 11 K C -1.277 175.352 176.600 0.048 0.000 1.020 11 K CA 0.914 57.222 56.287 0.034 0.000 1.008 11 K CB 0.545 33.059 32.500 0.022 0.000 0.917 11 K HN -0.612 7.554 8.250 0.032 0.104 0.478 12 T N 3.653 118.240 114.554 0.055 0.000 2.937 12 T HA 0.946 5.592 4.350 0.086 -0.245 0.297 12 T C -0.632 174.106 174.700 0.062 0.000 0.991 12 T CA -0.863 61.286 62.100 0.082 0.000 0.990 12 T CB 1.620 70.559 68.868 0.118 0.000 0.991 12 T HN -0.075 8.193 8.240 0.046 0.000 0.440 13 I N 1.166 121.753 120.570 0.028 0.000 2.841 13 I HA 0.577 4.722 4.170 -0.041 0.000 0.298 13 I C -1.817 174.193 176.117 -0.179 0.000 1.304 13 I CA -1.781 59.489 61.300 -0.051 0.000 1.019 13 I CB 4.306 42.279 38.000 -0.044 0.000 1.282 13 I HN 0.086 8.320 8.210 0.039 0.000 0.432 14 T N 1.292 115.639 114.554 -0.344 0.000 2.761 14 T HA 0.273 4.372 4.350 -0.734 -0.189 0.296 14 T C -0.189 174.335 174.700 -0.293 0.000 0.934 14 T CA -0.765 60.992 62.100 -0.572 0.000 1.091 14 T CB 0.365 68.758 68.868 -0.792 0.000 0.896 14 T HN -0.070 8.008 8.240 -0.270 0.000 0.515 15 L N 4.494 125.582 121.223 -0.225 0.000 2.387 15 L HA 0.243 4.516 4.340 -0.111 0.000 0.266 15 L C -0.728 176.076 176.870 -0.110 0.000 1.059 15 L CA -1.274 53.490 54.840 -0.127 0.000 0.801 15 L CB 2.330 44.340 42.059 -0.081 0.000 1.223 15 L HN 0.791 8.872 8.230 -0.248 0.000 0.456 16 E N -0.010 120.147 120.200 -0.073 0.000 2.176 16 E HA 0.727 5.245 4.350 -0.058 -0.203 0.267 16 E C -0.903 175.675 176.600 -0.036 0.000 0.893 16 E CA -1.601 54.767 56.400 -0.054 0.000 0.761 16 E CB 1.495 31.167 29.700 -0.047 0.000 1.133 16 E HN 0.060 8.382 8.360 -0.064 0.000 0.409 17 V N 2.369 122.266 119.914 -0.028 0.000 3.147 17 V HA 0.275 4.385 4.120 -0.017 0.000 0.299 17 V C -1.935 174.152 176.094 -0.012 0.000 1.302 17 V CA -2.359 59.930 62.300 -0.018 0.000 1.015 17 V CB 3.491 35.303 31.823 -0.017 0.000 1.086 17 V HN 0.043 8.216 8.190 -0.028 0.000 0.437 18 E N 5.508 125.703 120.200 -0.008 0.000 2.319 18 E HA 0.383 4.730 4.350 -0.005 0.000 0.268 18 E C -0.685 175.913 176.600 -0.002 0.000 1.050 18 E CA -2.764 53.633 56.400 -0.005 0.000 0.878 18 E CB 0.504 30.201 29.700 -0.005 0.000 1.066 18 E HN -0.226 8.325 8.360 -0.009 -0.196 0.406 19 P HA -0.033 4.388 4.420 0.002 0.000 0.226 19 P C -0.637 176.662 177.300 -0.000 0.000 1.153 19 P CA 1.786 64.886 63.100 0.001 0.000 0.777 19 P CB 0.424 32.124 31.700 0.001 0.000 0.794 20 S N -4.237 111.461 115.700 -0.002 0.000 2.503 20 S HA 0.016 4.482 4.470 -0.005 0.000 0.215 20 S C 0.174 174.773 174.600 -0.002 0.000 1.003 20 S CA 0.171 58.369 58.200 -0.004 0.000 0.910 20 S CB -0.091 63.106 63.200 -0.005 0.000 0.790 20 S HN -0.115 8.136 8.310 -0.002 0.058 0.514 21 D N 2.820 123.220 120.400 -0.000 0.000 2.346 21 D HA -0.025 4.615 4.640 -0.000 0.000 0.236 21 D C -0.740 175.564 176.300 0.007 0.000 1.259 21 D CA 1.443 55.444 54.000 0.002 0.000 0.898 21 D CB 0.771 41.571 40.800 -0.000 0.000 1.178 21 D HN -0.742 7.470 8.370 -0.001 0.157 0.457 22 T N -0.664 113.895 114.554 0.009 0.000 2.885 22 T HA 0.613 5.173 4.350 0.026 -0.194 0.285 22 T C 1.473 176.186 174.700 0.022 0.000 1.019 22 T CA -1.837 60.274 62.100 0.019 0.000 1.010 22 T CB 2.719 71.595 68.868 0.014 0.000 1.022 22 T HN -0.205 8.039 8.240 0.006 0.000 0.466 23 I N 3.525 124.118 120.570 0.039 0.000 2.623 23 I HA -0.504 3.678 4.170 0.019 0.000 0.261 23 I C 1.411 177.538 176.117 0.017 0.000 1.204 23 I CA 2.039 63.358 61.300 0.031 0.000 1.444 23 I CB -1.926 36.105 38.000 0.051 0.000 1.094 23 I HN 0.616 8.860 8.210 0.058 0.000 0.451 24 E N 0.003 120.213 120.200 0.017 0.000 2.152 24 E HA -0.309 4.046 4.350 0.009 0.000 0.192 24 E C 1.209 177.811 176.600 0.004 0.000 0.983 24 E CA 2.758 59.164 56.400 0.010 0.000 0.818 24 E CB -0.028 29.678 29.700 0.010 0.000 0.758 24 E HN -0.336 7.975 8.360 0.022 0.062 0.467 25 N N -1.207 117.495 118.700 0.003 0.000 2.278 25 N HA -0.102 4.637 4.740 -0.002 0.000 0.181 25 N C 2.507 178.015 175.510 -0.004 0.000 1.023 25 N CA 2.416 55.465 53.050 -0.001 0.000 0.862 25 N CB 0.594 39.080 38.487 -0.001 0.000 1.003 25 N HN 0.102 8.335 8.380 0.007 0.151 0.431 26 V N 2.562 122.474 119.914 -0.004 0.000 2.380 26 V HA -0.418 3.695 4.120 -0.012 0.000 0.251 26 V C 0.678 176.765 176.094 -0.011 0.000 1.063 26 V CA 3.044 65.338 62.300 -0.009 0.000 1.055 26 V CB -0.476 31.341 31.823 -0.009 0.000 0.657 26 V HN -0.197 7.993 8.190 -0.000 0.000 0.455 27 K N -1.606 118.789 120.400 -0.008 0.000 2.209 27 K HA -0.312 4.000 4.320 -0.013 0.000 0.204 27 K C 2.109 178.703 176.600 -0.010 0.000 1.048 27 K CA 3.345 59.626 56.287 -0.010 0.000 0.940 27 K CB -0.452 32.044 32.500 -0.007 0.000 0.729 27 K HN -0.591 7.638 8.250 -0.005 0.017 0.451 28 A N -1.189 121.626 122.820 -0.008 0.000 1.970 28 A HA -0.087 4.449 4.320 -0.008 -0.221 0.216 28 A C 1.857 179.435 177.584 -0.011 0.000 1.170 28 A CA 2.491 54.523 52.037 -0.008 0.000 0.645 28 A CB -0.440 18.556 19.000 -0.007 0.000 0.816 28 A HN 0.100 8.080 8.150 -0.007 0.166 0.447 29 K N -0.646 119.746 120.400 -0.013 0.000 2.098 29 K HA -0.205 4.106 4.320 -0.015 0.000 0.203 29 K C 2.072 178.662 176.600 -0.018 0.000 1.051 29 K CA 2.875 59.152 56.287 -0.016 0.000 0.957 29 K CB 0.194 32.683 32.500 -0.018 0.000 0.738 29 K HN -0.660 7.472 8.250 -0.012 0.110 0.447 30 I N 0.059 120.618 120.570 -0.019 0.000 2.208 30 I HA -0.560 3.597 4.170 -0.023 0.000 0.245 30 I C 0.631 176.738 176.117 -0.017 0.000 1.097 30 I CA 3.457 64.745 61.300 -0.020 0.000 1.363 30 I CB 0.156 38.145 38.000 -0.019 0.000 1.051 30 I HN 0.324 8.524 8.210 -0.017 0.000 0.413 31 Q N -1.410 118.381 119.800 -0.015 0.000 2.079 31 Q HA -0.346 4.093 4.340 -0.013 -0.107 0.200 31 Q C 2.222 178.215 176.000 -0.012 0.000 0.974 31 Q CA 2.569 58.364 55.803 -0.013 0.000 0.840 31 Q CB -0.690 28.041 28.738 -0.011 0.000 0.898 31 Q HN -0.544 7.718 8.270 -0.014 0.000 0.430 32 D N -0.111 120.281 120.400 -0.012 0.000 2.219 32 D HA -0.177 4.457 4.640 -0.010 0.000 0.205 32 D C 1.581 177.873 176.300 -0.013 0.000 0.970 32 D CA 2.043 56.036 54.000 -0.012 0.000 0.851 32 D CB -0.070 40.723 40.800 -0.012 0.000 0.943 32 D HN -0.693 7.669 8.370 -0.013 0.000 0.488 33 K N -0.446 119.945 120.400 -0.016 0.000 1.980 33 K HA -0.155 4.154 4.320 -0.018 0.000 0.208 33 K C 1.808 178.400 176.600 -0.015 0.000 1.043 33 K CA 2.003 58.279 56.287 -0.018 0.000 0.938 33 K CB 0.373 32.859 32.500 -0.024 0.000 0.724 33 K HN -0.410 7.699 8.250 -0.016 0.131 0.438 34 E N -4.590 115.602 120.200 -0.013 0.000 2.170 34 E HA -0.028 4.316 4.350 -0.009 0.000 0.191 34 E C 1.010 177.605 176.600 -0.008 0.000 0.981 34 E CA 0.941 57.335 56.400 -0.010 0.000 0.830 34 E CB 1.145 30.839 29.700 -0.009 0.000 0.775 34 E HN -0.273 8.078 8.360 -0.015 0.000 0.470 35 G N -1.846 106.949 108.800 -0.009 0.000 2.218 35 G HA2 -0.271 3.719 3.960 -0.008 0.000 0.216 35 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.216 35 G C -0.511 174.384 174.900 -0.008 0.000 0.994 35 G CA -0.277 44.818 45.100 -0.008 0.000 0.637 35 G HN 0.165 8.339 8.290 -0.011 0.109 0.505 36 I N 3.079 123.644 120.570 -0.009 0.000 2.618 36 I HA 0.053 4.218 4.170 -0.008 0.000 0.284 36 I C -1.418 174.693 176.117 -0.010 0.000 1.146 36 I CA -2.738 58.556 61.300 -0.009 0.000 1.425 36 I CB 0.087 38.080 38.000 -0.011 0.000 1.383 36 I HN -0.208 7.922 8.210 -0.009 0.075 0.562 37 P HA 0.188 4.604 4.420 -0.008 0.000 0.272 37 P C -1.254 176.039 177.300 -0.010 0.000 1.240 37 P CA -1.713 61.382 63.100 -0.009 0.000 0.791 37 P CB -0.693 31.003 31.700 -0.007 0.000 0.978 38 P HA -0.187 4.226 4.420 -0.012 0.000 0.219 38 P C 1.095 178.389 177.300 -0.010 0.000 1.150 38 P CA 2.490 65.584 63.100 -0.010 0.000 0.814 38 P CB 0.150 31.845 31.700 -0.007 0.000 0.787 39 D N -3.769 116.626 120.400 -0.008 0.000 2.158 39 D HA -0.271 4.365 4.640 -0.007 0.000 0.197 39 D C 1.374 177.667 176.300 -0.011 0.000 0.995 39 D CA 2.836 56.832 54.000 -0.008 0.000 0.846 39 D CB -0.795 40.001 40.800 -0.006 0.000 0.941 39 D HN 0.332 8.679 8.370 -0.007 0.019 0.456 40 Q N -5.071 114.722 119.800 -0.012 0.000 2.408 40 Q HA -0.037 4.294 4.340 -0.015 0.000 0.205 40 Q C 0.064 176.050 176.000 -0.023 0.000 0.919 40 Q CA 0.601 56.394 55.803 -0.016 0.000 0.932 40 Q CB 1.126 29.856 28.738 -0.013 0.000 1.058 40 Q HN -0.605 7.647 8.270 -0.011 0.012 0.517 41 Q N 0.331 120.117 119.800 -0.023 0.000 2.288 41 Q HA -0.049 4.269 4.340 -0.036 0.000 0.254 41 Q C -1.384 174.595 176.000 -0.036 0.000 0.932 41 Q CA 0.526 56.310 55.803 -0.030 0.000 0.902 41 Q CB 0.867 29.591 28.738 -0.024 0.000 1.203 41 Q HN -0.971 7.094 8.270 -0.018 0.195 0.415 42 R N 3.499 123.967 120.500 -0.053 0.000 2.707 42 R HA 0.282 4.597 4.340 -0.042 0.000 0.272 42 R C -2.448 173.806 176.300 -0.077 0.000 1.011 42 R CA -0.691 55.374 56.100 -0.059 0.000 0.893 42 R CB 3.614 33.874 30.300 -0.067 0.000 1.233 42 R HN -0.238 7.994 8.270 -0.063 0.000 0.464 43 L N 4.216 125.402 121.223 -0.061 0.000 2.376 43 L HA 0.362 4.665 4.340 -0.062 0.000 0.275 43 L C -1.853 174.998 176.870 -0.033 0.000 0.987 43 L CA -0.658 54.149 54.840 -0.055 0.000 0.828 43 L CB 2.736 44.761 42.059 -0.057 0.000 1.249 43 L HN 0.460 8.662 8.230 -0.048 0.000 0.409 44 I N 2.395 122.972 120.570 0.011 0.000 2.740 44 I HA 0.437 4.765 4.170 0.061 -0.121 0.303 44 I C -1.926 174.333 176.117 0.236 0.000 1.044 44 I CA -2.803 58.555 61.300 0.096 0.000 1.064 44 I CB 4.124 42.206 38.000 0.137 0.000 1.249 44 I HN 0.412 8.621 8.210 -0.002 0.000 0.433 45 F N 4.575 124.520 119.950 -0.008 0.000 2.839 45 F HA 0.225 4.762 4.527 0.017 0.000 0.344 45 F C -1.571 174.223 175.800 -0.010 0.000 1.242 45 F CA 0.094 58.084 58.000 -0.017 0.000 1.091 45 F CB 2.545 41.495 39.000 -0.083 0.000 1.374 45 F HN -0.330 8.134 8.300 0.159 -0.069 0.553 46 A N 7.464 129.997 122.820 -0.479 0.000 2.771 46 A HA -0.411 3.721 4.320 -0.312 0.000 0.294 46 A C -0.269 177.253 177.584 -0.104 0.000 1.500 46 A CA 1.349 53.193 52.037 -0.322 0.000 0.829 46 A CB -1.685 17.101 19.000 -0.358 0.000 0.998 46 A HN 0.834 8.613 8.150 -0.617 0.000 0.526 47 G N -6.090 102.684 108.800 -0.043 0.000 2.149 47 G HA2 -0.413 3.558 3.960 0.019 0.000 0.235 47 G HA3 -0.413 3.543 3.960 -0.006 0.000 0.235 47 G C -0.783 174.139 174.900 0.037 0.000 1.018 47 G CA -0.015 45.089 45.100 0.005 0.000 0.728 47 G HN 0.263 8.496 8.290 -0.044 0.031 0.508 48 K N 0.044 120.482 120.400 0.065 0.000 2.502 48 K HA 0.186 4.548 4.320 0.070 0.000 0.254 48 K C -1.260 175.360 176.600 0.033 0.000 0.947 48 K CA -1.873 54.459 56.287 0.075 0.000 0.834 48 K CB 1.261 33.837 32.500 0.126 0.000 1.112 48 K HN -0.042 8.187 8.250 0.075 0.066 0.427 49 Q N 5.199 125.013 119.800 0.023 0.000 2.286 49 Q HA 0.091 4.599 4.340 -0.015 -0.176 0.257 49 Q C -0.153 175.819 176.000 -0.048 0.000 0.941 49 Q CA -0.277 55.523 55.803 -0.005 0.000 0.912 49 Q CB 1.054 29.803 28.738 0.019 0.000 1.192 49 Q HN 0.348 8.644 8.270 0.044 0.000 0.410 50 L N 8.308 129.456 121.223 -0.124 0.000 2.331 50 L HA -0.038 4.116 4.340 -0.310 0.000 0.278 50 L C 0.183 177.076 176.870 0.039 0.000 1.106 50 L CA 0.218 54.956 54.840 -0.169 0.000 0.824 50 L CB -0.068 41.838 42.059 -0.255 0.000 1.142 50 L HN -0.090 8.077 8.230 -0.104 0.000 0.443 51 E N 3.521 123.831 120.200 0.183 0.000 2.349 51 E HA -0.002 4.399 4.350 0.085 0.000 0.265 51 E C -0.213 176.448 176.600 0.102 0.000 1.064 51 E CA -1.090 55.389 56.400 0.132 0.000 0.886 51 E CB 1.286 31.071 29.700 0.141 0.000 1.036 51 E HN -0.394 8.192 8.360 0.376 0.000 0.413 52 D N 0.674 121.110 120.400 0.059 0.000 2.144 52 D HA -0.192 4.471 4.640 0.038 0.000 0.200 52 D C 0.326 176.651 176.300 0.042 0.000 0.978 52 D CA 2.289 56.314 54.000 0.041 0.000 0.833 52 D CB 0.278 41.093 40.800 0.025 0.000 0.961 52 D HN 0.150 8.551 8.370 0.051 0.000 0.470 53 G N -2.231 106.594 108.800 0.040 0.000 3.714 53 G HA2 0.007 3.979 3.960 0.020 0.000 0.276 53 G HA3 0.007 3.977 3.960 0.017 0.000 0.276 53 G C -1.271 173.643 174.900 0.024 0.000 1.058 53 G CA -0.282 44.833 45.100 0.025 0.000 1.700 53 G HN 0.047 8.363 8.290 0.043 0.000 0.605 54 R N 0.055 120.581 120.500 0.043 0.000 2.668 54 R HA 0.387 4.705 4.340 -0.038 0.000 0.272 54 R C -1.999 174.323 176.300 0.036 0.000 1.019 54 R CA -1.560 54.554 56.100 0.022 0.000 0.894 54 R CB 4.348 34.708 30.300 0.100 0.000 1.228 54 R HN -0.660 7.591 8.270 0.055 0.052 0.460 55 T N -0.523 114.022 114.554 -0.015 0.000 2.907 55 T HA 0.637 5.195 4.350 0.021 -0.195 0.284 55 T C 1.328 176.047 174.700 0.032 0.000 1.004 55 T CA -2.095 60.008 62.100 0.004 0.000 1.063 55 T CB 2.361 71.216 68.868 -0.021 0.000 0.992 55 T HN 0.009 8.205 8.240 -0.072 0.000 0.483 56 L N 2.008 123.258 121.223 0.045 0.000 2.013 56 L HA -0.364 4.040 4.340 0.106 0.000 0.212 56 L C 2.045 178.935 176.870 0.035 0.000 1.073 56 L CA 3.343 58.217 54.840 0.056 0.000 0.753 56 L CB -1.457 40.615 42.059 0.021 0.000 0.890 56 L HN 0.381 8.629 8.230 0.030 0.000 0.432 57 S N -2.827 112.874 115.700 0.003 0.000 2.419 57 S HA -0.310 4.158 4.470 -0.003 0.000 0.235 57 S C 0.890 175.468 174.600 -0.037 0.000 1.019 57 S CA 2.892 61.086 58.200 -0.011 0.000 0.982 57 S CB -0.277 62.913 63.200 -0.017 0.000 0.789 57 S HN -0.632 7.675 8.310 0.001 0.002 0.490 58 D N 0.143 120.495 120.400 -0.080 0.000 2.097 58 D HA -0.190 4.360 4.640 -0.149 0.000 0.195 58 D C 1.540 177.698 176.300 -0.237 0.000 0.989 58 D CA 2.596 56.481 54.000 -0.192 0.000 0.827 58 D CB 0.236 40.851 40.800 -0.308 0.000 0.966 58 D HN -0.290 7.887 8.370 -0.062 0.156 0.456 59 Y N -3.869 116.403 120.300 -0.046 0.000 2.529 59 Y HA -0.074 4.455 4.550 -0.036 0.000 0.290 59 Y C -1.500 174.355 175.900 -0.074 0.000 1.177 59 Y CA 0.420 58.481 58.100 -0.064 0.000 1.305 59 Y CB 0.308 38.699 38.460 -0.114 0.000 1.047 59 Y HN -0.802 7.477 8.280 -0.003 0.000 0.522 60 N N -3.365 115.368 118.700 0.056 0.000 2.686 60 N HA -0.359 4.420 4.740 0.014 -0.030 0.261 60 N C -0.305 175.209 175.510 0.007 0.000 1.001 60 N CA 1.061 54.127 53.050 0.027 0.000 0.764 60 N CB -1.997 36.509 38.487 0.031 0.000 0.898 60 N HN -0.755 7.430 8.380 0.027 0.211 0.544 61 I N -4.101 116.446 120.570 -0.039 0.000 3.428 61 I HA -0.217 3.840 4.170 -0.188 0.000 0.286 61 I C 0.647 176.736 176.117 -0.046 0.000 1.287 61 I CA 0.985 62.204 61.300 -0.135 0.000 1.396 61 I CB 0.008 37.859 38.000 -0.248 0.000 1.062 61 I HN -0.729 7.473 8.210 -0.013 0.000 0.471 62 Q N -3.175 116.620 119.800 -0.008 0.000 0.510 62 Q HA -0.347 4.001 4.340 0.014 0.000 0.336 62 Q C -1.303 174.710 176.000 0.022 0.000 1.081 62 Q CA 1.204 57.015 55.803 0.014 0.000 0.304 62 Q CB -0.282 28.472 28.738 0.028 0.000 5.529 62 Q HN -0.313 7.887 8.270 -0.006 0.066 0.334 63 K N -0.855 119.568 120.400 0.037 0.000 2.132 63 K HA -0.010 4.344 4.320 0.057 0.000 0.241 63 K C 0.170 176.823 176.600 0.087 0.000 1.000 63 K CA -0.791 55.531 56.287 0.058 0.000 0.911 63 K CB 1.400 33.931 32.500 0.052 0.000 1.093 63 K HN -0.059 8.212 8.250 0.035 0.000 0.460 64 E N -0.973 119.316 120.200 0.148 0.000 2.297 64 E HA -0.349 4.238 4.350 0.395 0.000 0.228 64 E C -1.138 175.537 176.600 0.126 0.000 1.213 64 E CA 0.990 57.509 56.400 0.199 0.000 0.712 64 E CB -1.717 28.048 29.700 0.107 0.000 1.202 64 E HN 0.064 8.516 8.360 0.154 0.000 0.376 65 S N -1.974 113.831 115.700 0.175 0.000 2.718 65 S HA 0.279 4.812 4.470 0.105 0.000 0.300 65 S C -0.942 173.776 174.600 0.198 0.000 1.117 65 S CA -0.801 57.483 58.200 0.140 0.000 1.002 65 S CB 2.567 65.820 63.200 0.088 0.000 1.092 65 S HN -0.357 8.078 8.310 0.208 0.000 0.542 66 T N 3.498 118.172 114.554 0.200 0.000 2.864 66 T HA 0.233 4.882 4.350 0.253 -0.147 0.310 66 T C -0.736 174.133 174.700 0.281 0.000 1.040 66 T CA -0.024 62.203 62.100 0.212 0.000 0.977 66 T CB 0.594 69.528 68.868 0.110 0.000 0.976 66 T HN 0.123 8.503 8.240 0.234 0.000 0.459 67 L N 6.428 127.794 121.223 0.239 0.000 2.334 67 L HA 0.164 4.731 4.340 0.378 0.000 0.277 67 L C -1.531 175.484 176.870 0.243 0.000 1.075 67 L CA -0.654 54.333 54.840 0.245 0.000 0.804 67 L CB 1.512 43.642 42.059 0.117 0.000 1.174 67 L HN 0.667 9.026 8.230 0.214 0.000 0.438 68 H N 4.818 123.969 119.070 0.134 0.000 2.761 68 H HA 0.202 4.795 4.556 0.061 0.000 0.284 68 H C -1.409 173.949 175.328 0.050 0.000 1.105 68 H CA -1.569 54.521 56.048 0.070 0.000 1.352 68 H CB 1.041 30.827 29.762 0.040 0.000 1.423 68 H HN -0.150 8.349 8.280 0.365 0.000 0.464 69 L N 7.923 129.046 121.223 -0.167 0.000 2.326 69 L HA 0.410 4.829 4.340 -0.197 -0.196 0.278 69 L C -0.763 175.871 176.870 -0.393 0.000 1.092 69 L CA -0.790 53.916 54.840 -0.223 0.000 0.810 69 L CB 0.816 42.833 42.059 -0.070 0.000 1.153 69 L HN 0.628 8.876 8.230 0.030 0.000 0.439 70 V N 3.833 123.558 119.914 -0.314 0.000 2.735 70 V HA 0.194 4.187 4.120 -0.212 0.000 0.310 70 V C -1.603 174.426 176.094 -0.108 0.000 1.061 70 V CA -1.293 60.867 62.300 -0.235 0.000 0.913 70 V CB 3.357 35.033 31.823 -0.243 0.000 1.005 70 V HN -0.407 7.642 8.190 -0.234 0.000 0.428 71 L N 4.635 125.821 121.223 -0.062 0.000 2.264 71 L HA 0.213 4.764 4.340 -0.038 -0.234 0.289 71 L C 0.046 176.900 176.870 -0.025 0.000 1.044 71 L CA -1.149 53.670 54.840 -0.036 0.000 0.807 71 L CB 1.085 43.132 42.059 -0.020 0.000 1.192 71 L HN 0.248 8.446 8.230 -0.053 0.000 0.425 72 R N 5.056 125.542 120.500 -0.023 0.000 2.593 72 R HA 0.020 4.352 4.340 -0.013 0.000 0.282 72 R C -0.965 175.329 176.300 -0.009 0.000 1.300 72 R CA -1.043 55.049 56.100 -0.015 0.000 1.221 72 R CB -0.792 29.500 30.300 -0.015 0.000 1.157 72 R HN -0.110 8.025 8.270 -0.025 0.119 0.555 73 L N 4.368 125.587 121.223 -0.006 0.000 2.385 73 L HA -0.019 4.394 4.340 -0.004 -0.076 0.281 73 L C 0.418 177.286 176.870 -0.002 0.000 1.106 73 L CA 0.638 55.475 54.840 -0.003 0.000 0.856 73 L CB -0.054 42.004 42.059 -0.001 0.000 1.186 73 L HN -0.117 8.109 8.230 -0.006 0.000 0.453 74 R N 5.334 125.832 120.500 -0.002 0.000 2.046 74 R HA -0.030 4.310 4.340 -0.001 0.000 0.223 74 R C 0.108 176.408 176.300 -0.000 0.000 1.179 74 R CA -0.147 55.953 56.100 -0.001 0.000 0.952 74 R CB 0.248 30.547 30.300 -0.001 0.000 0.843 74 R HN 0.479 8.748 8.270 -0.003 0.000 0.439 75 G N 0.018 108.818 108.800 -0.000 0.000 2.427 75 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.189 75 G HA3 -0.163 3.797 3.960 0.000 0.000 0.189 75 G C -0.035 174.865 174.900 0.000 0.000 0.418 75 G CA -0.022 45.078 45.100 0.000 0.000 0.950 75 G HN -0.075 8.215 8.290 -0.001 0.000 0.372 76 G N 0.000 108.800 108.800 0.000 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 76 G CA 0.000 45.100 45.100 0.001 0.000 0.502 76 G HN 0.000 8.290 8.290 0.000 0.000 0.925