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 2h3a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQRITVTVD SDSYQLLKAY DVNISGLVST TMQNEARRLR AERWKVENQE DATA SEQUENCE GMVEVARFIE MNGSFADENK DW 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 4.480 4.480 0.000 0.000 0.000 1 M C 0.000 176.300 176.300 0.000 0.000 0.000 1 M CA 0.000 55.300 55.300 0.000 0.000 0.000 1 M CB 0.000 32.600 32.600 -0.001 0.000 0.000 2 K N 1.921 122.321 120.400 0.000 0.000 2.140 2 K HA 0.237 4.557 4.320 0.001 0.000 0.237 2 K C -0.929 175.671 176.600 -0.001 0.000 1.045 2 K CA -0.261 56.026 56.287 0.000 0.000 0.896 2 K CB 0.792 33.292 32.500 0.001 0.000 1.122 2 K HN 0.119 8.369 8.250 0.000 0.000 0.503 3 Q N 0.226 120.025 119.800 -0.002 0.000 2.292 3 Q HA 0.135 4.472 4.340 -0.004 0.000 0.270 3 Q C -0.980 175.017 176.000 -0.005 0.000 1.024 3 Q CA -0.218 55.582 55.803 -0.004 0.000 0.768 3 Q CB 1.507 30.243 28.738 -0.003 0.000 1.250 3 Q HN 0.149 8.418 8.270 -0.001 0.000 0.447 4 R N 6.398 126.894 120.500 -0.008 0.000 2.248 4 R HA 0.053 4.387 4.340 -0.010 0.000 0.328 4 R C -0.274 176.016 176.300 -0.016 0.000 1.067 4 R CA -0.166 55.927 56.100 -0.012 0.000 0.924 4 R CB 0.322 30.614 30.300 -0.013 0.000 1.013 4 R HN 0.351 8.616 8.270 -0.008 0.000 0.454 5 I N 3.532 124.091 120.570 -0.018 0.000 2.362 5 I HA 0.291 4.447 4.170 -0.024 0.000 0.289 5 I C -1.067 175.027 176.117 -0.038 0.000 0.994 5 I CA -0.331 60.955 61.300 -0.024 0.000 1.158 5 I CB 0.993 38.983 38.000 -0.017 0.000 1.315 5 I HN 0.178 8.379 8.210 -0.015 0.000 0.451 6 T N 5.838 120.362 114.554 -0.050 0.000 2.879 6 T HA 0.247 4.543 4.350 -0.089 0.000 0.290 6 T C -0.766 173.876 174.700 -0.096 0.000 0.993 6 T CA -0.797 61.255 62.100 -0.079 0.000 0.975 6 T CB 1.758 70.581 68.868 -0.076 0.000 0.981 6 T HN 0.149 8.363 8.240 -0.044 0.000 0.439 7 V N 6.904 126.734 119.914 -0.140 0.000 2.304 7 V HA 0.360 4.419 4.120 -0.101 0.000 0.269 7 V C -0.316 175.660 176.094 -0.196 0.000 1.036 7 V CA -1.628 60.585 62.300 -0.144 0.000 0.840 7 V CB 0.680 32.424 31.823 -0.131 0.000 1.036 7 V HN 0.492 8.576 8.190 -0.176 0.000 0.466 8 T N 8.838 123.311 114.554 -0.136 0.000 4.622 8 T HA -0.091 4.162 4.350 -0.162 0.000 0.223 8 T C -0.753 173.876 174.700 -0.120 0.000 0.939 8 T CA 0.623 62.645 62.100 -0.129 0.000 1.070 8 T CB -1.007 67.812 68.868 -0.082 0.000 1.391 8 T HN 0.471 8.650 8.240 -0.102 0.000 1.063 9 V N 4.227 124.033 119.914 -0.180 0.000 6.597 9 V HA 0.167 4.252 4.120 -0.057 0.000 0.271 9 V C -0.267 175.801 176.094 -0.043 0.000 1.646 9 V CA -1.473 60.764 62.300 -0.104 0.000 0.583 9 V CB 1.215 32.985 31.823 -0.088 0.000 1.516 9 V HN 0.098 8.044 8.190 -0.294 0.068 0.369 10 D N -4.030 116.443 120.400 0.121 0.000 2.133 10 D HA -0.093 4.889 4.640 0.570 0.000 0.256 10 D C 0.057 176.493 176.300 0.227 0.000 0.522 10 D CA 1.404 55.572 54.000 0.281 0.000 0.730 10 D CB -0.884 39.987 40.800 0.118 0.000 2.987 10 D HN -0.097 8.369 8.370 0.160 0.000 0.412 11 S N 1.016 116.777 115.700 0.101 0.000 2.555 11 S HA -0.097 4.394 4.470 0.035 0.000 0.230 11 S C 0.222 174.851 174.600 0.049 0.000 0.978 11 S CA 2.031 60.262 58.200 0.053 0.000 0.934 11 S CB -0.048 63.169 63.200 0.029 0.000 0.766 11 S HN 0.193 8.549 8.310 0.076 0.000 0.533 12 D N 0.730 121.174 120.400 0.072 0.000 2.885 12 D HA 0.045 4.706 4.640 0.034 0.000 0.234 12 D C -0.721 175.617 176.300 0.063 0.000 1.129 12 D CA -0.615 53.418 54.000 0.054 0.000 0.991 12 D CB -1.683 39.142 40.800 0.042 0.000 1.137 12 D HN -0.295 8.083 8.370 0.095 0.050 0.459 13 S N -3.273 112.446 115.700 0.032 0.000 2.524 13 S HA -0.501 3.947 4.470 -0.036 0.000 0.249 13 S C 0.269 174.851 174.600 -0.030 0.000 1.261 13 S CA 2.459 60.656 58.200 -0.006 0.000 1.551 13 S CB -0.890 62.315 63.200 0.009 0.000 1.976 13 S HN 0.387 8.611 8.310 0.023 0.100 0.639 14 Y N 0.318 120.583 120.300 -0.058 0.000 2.053 14 Y HA -0.565 3.948 4.550 -0.062 0.000 0.277 14 Y C 0.852 176.691 175.900 -0.100 0.000 1.159 14 Y CA 3.178 61.238 58.100 -0.066 0.000 1.125 14 Y CB -0.269 38.162 38.460 -0.047 0.000 0.969 14 Y HN -0.970 7.283 8.280 0.183 0.137 0.492 15 Q N -2.275 117.045 119.800 -0.799 0.000 2.112 15 Q HA -0.492 2.987 4.340 -1.435 0.000 0.206 15 Q C 2.594 178.234 176.000 -0.600 0.000 0.987 15 Q CA 3.617 58.907 55.803 -0.856 0.000 0.858 15 Q CB -0.542 27.988 28.738 -0.347 0.000 0.905 15 Q HN -0.287 7.857 8.270 -0.209 0.000 0.420 16 L N -1.868 119.078 121.223 -0.461 0.000 2.043 16 L HA -0.332 3.677 4.340 -0.551 0.000 0.212 16 L C 2.363 178.600 176.870 -1.055 0.000 1.075 16 L CA 2.695 57.172 54.840 -0.605 0.000 0.752 16 L CB -0.574 41.264 42.059 -0.369 0.000 0.891 16 L HN -0.633 7.387 8.230 -0.338 0.007 0.432 17 L N -2.478 118.352 121.223 -0.655 0.000 1.955 17 L HA -0.406 3.646 4.340 -0.481 0.000 0.213 17 L C 1.956 178.579 176.870 -0.412 0.000 1.072 17 L CA 3.286 57.840 54.840 -0.475 0.000 0.755 17 L CB -0.757 41.185 42.059 -0.195 0.000 0.888 17 L HN -0.538 7.387 8.230 -0.481 0.016 0.432 18 K N -2.076 118.098 120.400 -0.377 0.000 2.211 18 K HA -0.283 4.067 4.320 -0.133 -0.109 0.203 18 K C 2.265 178.725 176.600 -0.233 0.000 1.050 18 K CA 2.607 58.746 56.287 -0.246 0.000 0.945 18 K CB -0.539 31.810 32.500 -0.252 0.000 0.732 18 K HN -0.763 7.204 8.250 -0.470 0.000 0.451 19 A N -1.397 121.200 122.820 -0.371 0.000 2.076 19 A HA -0.178 4.043 4.320 -0.165 0.000 0.220 19 A C 1.253 178.803 177.584 -0.057 0.000 1.160 19 A CA 2.295 54.182 52.037 -0.250 0.000 0.653 19 A CB -0.652 18.160 19.000 -0.313 0.000 0.801 19 A HN 0.403 8.020 8.150 -0.519 0.221 0.455 20 Y N -2.745 117.517 120.300 -0.064 0.000 2.230 20 Y HA -0.053 4.475 4.550 -0.037 0.000 0.294 20 Y C 0.757 176.637 175.900 -0.033 0.000 1.120 20 Y CA -0.100 57.975 58.100 -0.042 0.000 1.129 20 Y CB 0.912 39.350 38.460 -0.036 0.000 1.040 20 Y HN -0.390 7.516 8.280 -0.339 0.170 0.519 21 D N -4.404 116.067 120.400 0.118 0.000 4.476 21 D HA -0.097 4.563 4.640 0.034 0.000 0.114 21 D C -1.542 174.782 176.300 0.040 0.000 0.602 21 D CA 0.371 54.407 54.000 0.059 0.000 0.653 21 D CB -0.725 40.113 40.800 0.064 0.000 1.615 21 D HN -0.414 8.007 8.370 0.085 0.000 0.382 22 V N -0.461 119.463 119.914 0.016 0.000 2.637 22 V HA 0.091 4.224 4.120 0.022 0.000 0.274 22 V C -2.112 173.979 176.094 -0.005 0.000 1.004 22 V CA -1.135 61.174 62.300 0.015 0.000 0.894 22 V CB 1.462 33.307 31.823 0.036 0.000 1.046 22 V HN -0.797 7.385 8.190 -0.014 0.000 0.467 23 N N 5.076 123.785 118.700 0.015 0.000 2.680 23 N HA -0.193 4.569 4.740 0.036 0.000 0.197 23 N C -0.218 175.343 175.510 0.086 0.000 1.288 23 N CA 1.447 54.528 53.050 0.051 0.000 0.924 23 N CB -0.048 38.478 38.487 0.065 0.000 1.025 23 N HN 0.220 8.611 8.380 0.019 0.000 0.447 24 I N -9.699 110.903 120.570 0.054 0.000 4.242 24 I HA -0.555 3.641 4.170 0.044 0.000 0.173 24 I C -0.243 175.904 176.117 0.050 0.000 1.359 24 I CA 1.083 62.418 61.300 0.058 0.000 1.270 24 I CB -2.513 35.539 38.000 0.086 0.000 1.939 24 I HN -0.400 7.669 8.210 0.032 0.160 0.247 25 S N 1.590 117.318 115.700 0.046 0.000 2.401 25 S HA -0.378 4.111 4.470 0.031 0.000 0.236 25 S C 1.703 176.319 174.600 0.026 0.000 1.058 25 S CA 3.000 61.219 58.200 0.033 0.000 1.151 25 S CB -0.388 62.829 63.200 0.028 0.000 1.049 25 S HN 0.066 8.286 8.310 0.052 0.121 0.432 26 G N -0.622 108.193 108.800 0.025 0.000 2.408 26 G HA2 -0.144 3.828 3.960 0.018 0.000 0.217 26 G HA3 -0.144 3.829 3.960 0.021 0.000 0.217 26 G C 1.589 176.503 174.900 0.023 0.000 1.150 26 G CA 1.082 46.195 45.100 0.022 0.000 0.776 26 G HN 0.005 8.311 8.290 0.026 0.000 0.542 27 L N 1.466 122.706 121.223 0.028 0.000 1.961 27 L HA -0.250 4.107 4.340 0.027 0.000 0.210 27 L C 1.938 178.825 176.870 0.028 0.000 1.072 27 L CA 2.637 57.495 54.840 0.029 0.000 0.749 27 L CB -0.031 42.049 42.059 0.035 0.000 0.889 27 L HN -0.481 7.701 8.230 0.031 0.067 0.432 28 V N -0.082 119.850 119.914 0.032 0.000 2.220 28 V HA -0.689 3.449 4.120 0.030 0.000 0.250 28 V C 1.657 177.762 176.094 0.020 0.000 1.053 28 V CA 4.767 67.084 62.300 0.028 0.000 1.019 28 V CB -0.902 30.937 31.823 0.027 0.000 0.646 28 V HN 0.750 8.850 8.190 0.037 0.113 0.455 29 S N -2.866 112.844 115.700 0.016 0.000 2.400 29 S HA -0.281 4.196 4.470 0.011 0.000 0.232 29 S C 2.557 177.165 174.600 0.013 0.000 1.025 29 S CA 3.127 61.335 58.200 0.013 0.000 0.993 29 S CB -0.768 62.438 63.200 0.010 0.000 0.808 29 S HN -0.282 8.039 8.310 0.017 0.000 0.478 30 T N 5.043 119.607 114.554 0.016 0.000 2.701 30 T HA -0.306 4.052 4.350 0.013 0.000 0.263 30 T C 1.912 176.622 174.700 0.016 0.000 1.040 30 T CA 5.093 67.202 62.100 0.015 0.000 1.147 30 T CB -0.036 68.842 68.868 0.016 0.000 0.865 30 T HN -0.609 7.541 8.240 0.017 0.101 0.426 31 T N 4.485 119.050 114.554 0.018 0.000 2.665 31 T HA -0.524 3.838 4.350 0.019 0.000 0.268 31 T C 1.957 176.667 174.700 0.017 0.000 1.035 31 T CA 4.596 66.707 62.100 0.019 0.000 1.151 31 T CB -0.128 68.754 68.868 0.023 0.000 0.862 31 T HN 0.508 8.639 8.240 0.020 0.122 0.438 32 M N 0.561 120.171 119.600 0.016 0.000 2.089 32 M HA -0.587 3.902 4.480 0.015 0.000 0.257 32 M C 1.627 177.935 176.300 0.013 0.000 1.071 32 M CA 4.008 59.317 55.300 0.014 0.000 1.096 32 M CB -0.272 32.334 32.600 0.012 0.000 1.330 32 M HN 0.419 8.608 8.290 0.016 0.110 0.403 33 Q N -1.208 118.599 119.800 0.012 0.000 2.173 33 Q HA -0.443 3.903 4.340 0.010 0.000 0.208 33 Q C 2.409 178.416 176.000 0.011 0.000 0.989 33 Q CA 3.543 59.352 55.803 0.011 0.000 0.872 33 Q CB -0.740 28.004 28.738 0.010 0.000 0.909 33 Q HN -0.107 8.095 8.270 0.012 0.075 0.420 34 N N -0.696 118.012 118.700 0.012 0.000 2.080 34 N HA -0.278 4.469 4.740 0.011 0.000 0.189 34 N C 2.232 177.750 175.510 0.013 0.000 1.036 34 N CA 3.113 56.171 53.050 0.013 0.000 0.846 34 N CB -0.162 38.334 38.487 0.014 0.000 1.015 34 N HN -0.265 7.996 8.380 0.013 0.126 0.423 35 E N -0.131 120.078 120.200 0.015 0.000 2.358 35 E HA -0.079 4.281 4.350 0.016 0.000 0.195 35 E C 2.222 178.832 176.600 0.015 0.000 1.010 35 E CA 1.811 58.221 56.400 0.016 0.000 0.856 35 E CB -0.282 29.429 29.700 0.019 0.000 0.795 35 E HN -0.357 7.948 8.360 0.015 0.064 0.504 36 A N -0.634 122.194 122.820 0.013 0.000 2.030 36 A HA 0.022 4.350 4.320 0.013 0.000 0.215 36 A C 1.497 179.087 177.584 0.011 0.000 1.164 36 A CA 2.047 54.092 52.037 0.012 0.000 0.697 36 A CB -0.152 18.855 19.000 0.011 0.000 0.827 36 A HN 0.814 8.718 8.150 0.013 0.253 0.457 37 R N -1.824 118.682 120.500 0.010 0.000 2.066 37 R HA -0.092 4.253 4.340 0.008 0.000 0.224 37 R C 2.133 178.438 176.300 0.009 0.000 1.122 37 R CA 1.887 57.992 56.100 0.009 0.000 0.974 37 R CB 0.561 30.866 30.300 0.008 0.000 0.871 37 R HN -0.164 7.888 8.270 0.011 0.224 0.435 38 R N -3.400 117.106 120.500 0.010 0.000 2.100 38 R HA -0.060 4.285 4.340 0.008 0.000 0.220 38 R C -0.058 176.248 176.300 0.010 0.000 1.091 38 R CA 0.480 56.586 56.100 0.009 0.000 0.986 38 R CB 0.713 31.019 30.300 0.010 0.000 0.888 38 R HN -0.221 8.055 8.270 0.011 0.000 0.444 39 L N -1.628 119.603 121.223 0.013 0.000 3.796 39 L HA -0.363 4.019 4.340 0.019 -0.030 0.509 39 L C 0.653 177.531 176.870 0.014 0.000 1.012 39 L CA 1.056 55.905 54.840 0.016 0.000 0.810 39 L CB -2.567 39.502 42.059 0.016 0.000 0.970 39 L HN -0.311 7.803 8.230 0.014 0.124 0.703 40 R N 5.369 125.878 120.500 0.014 0.000 2.064 40 R HA -0.079 4.265 4.340 0.005 0.000 0.221 40 R C -0.149 176.157 176.300 0.009 0.000 1.136 40 R CA 0.373 56.478 56.100 0.009 0.000 0.980 40 R CB 1.660 31.964 30.300 0.006 0.000 0.876 40 R HN 0.520 8.800 8.270 0.017 0.000 0.437 41 A N -0.815 122.017 122.820 0.020 0.000 2.588 41 A HA -0.044 4.299 4.320 0.038 0.000 0.305 41 A C -1.998 175.618 177.584 0.054 0.000 0.991 41 A CA -0.492 51.562 52.037 0.029 0.000 0.784 41 A CB 0.574 19.573 19.000 -0.003 0.000 1.189 41 A HN -0.292 7.872 8.150 0.024 0.000 0.390 42 E N 1.660 121.919 120.200 0.099 0.000 2.383 42 E HA -0.028 4.379 4.350 0.094 0.000 0.264 42 E C -0.424 176.284 176.600 0.179 0.000 1.050 42 E CA -0.175 56.306 56.400 0.135 0.000 0.896 42 E CB 0.722 30.520 29.700 0.164 0.000 0.982 42 E HN 0.036 8.463 8.360 0.110 0.000 0.424 43 R N 5.015 125.606 120.500 0.151 0.000 2.419 43 R HA 0.078 4.501 4.340 0.139 0.000 0.305 43 R C -0.342 176.106 176.300 0.246 0.000 1.242 43 R CA -0.736 55.459 56.100 0.158 0.000 1.105 43 R CB -0.531 29.825 30.300 0.094 0.000 1.116 43 R HN 0.514 8.853 8.270 0.115 0.000 0.523 44 W N 5.932 127.233 121.300 0.002 0.000 2.534 44 W HA -0.276 4.385 4.660 0.001 0.000 0.340 44 W C 0.168 176.688 176.519 0.002 0.000 1.352 44 W CA 0.209 57.554 57.345 0.001 0.000 1.305 44 W CB -0.335 29.126 29.460 0.001 0.000 1.299 44 W HN 0.293 8.745 8.180 0.453 0.000 0.572 45 K N 4.837 125.297 120.400 0.099 0.000 2.310 45 K HA 0.028 4.394 4.320 0.075 0.000 0.290 45 K C -0.247 176.377 176.600 0.041 0.000 1.077 45 K CA -0.449 55.869 56.287 0.053 0.000 0.922 45 K CB -0.032 32.470 32.500 0.005 0.000 1.057 45 K HN -0.024 8.232 8.250 0.010 0.000 0.479 46 V N 3.544 123.499 119.914 0.067 0.000 2.904 46 V HA 0.059 4.214 4.120 0.059 0.000 0.305 46 V C 0.098 176.209 176.094 0.028 0.000 1.067 46 V CA -0.007 62.328 62.300 0.058 0.000 1.044 46 V CB 1.376 33.243 31.823 0.075 0.000 1.050 46 V HN 0.228 8.464 8.190 0.077 0.000 0.475 47 E N 5.434 125.646 120.200 0.020 0.000 2.601 47 E HA 0.151 4.504 4.350 0.006 0.000 0.250 47 E C -1.272 175.336 176.600 0.014 0.000 1.099 47 E CA -0.655 55.751 56.400 0.010 0.000 0.968 47 E CB 1.322 31.023 29.700 0.000 0.000 1.290 47 E HN 0.080 8.456 8.360 0.026 0.000 0.505 48 N N -0.539 118.166 118.700 0.009 0.000 2.581 48 N HA 0.081 4.828 4.740 0.012 0.000 0.274 48 N C -2.128 173.386 175.510 0.006 0.000 1.629 48 N CA 0.108 53.164 53.050 0.009 0.000 0.884 48 N CB 1.041 39.534 38.487 0.010 0.000 1.423 48 N HN 0.051 8.434 8.380 0.005 0.000 0.507 49 Q N 0.065 119.867 119.800 0.004 0.000 2.257 49 Q HA 0.131 4.472 4.340 0.002 0.000 0.255 49 Q C -0.511 175.491 176.000 0.003 0.000 0.920 49 Q CA -0.356 55.448 55.803 0.002 0.000 0.927 49 Q CB 0.646 29.383 28.738 -0.001 0.000 1.229 49 Q HN -0.405 7.859 8.270 0.005 0.009 0.433 50 E N 3.396 123.597 120.200 0.002 0.000 2.345 50 E HA 0.026 4.378 4.350 0.003 0.000 0.259 50 E C 0.323 176.923 176.600 0.000 0.000 1.117 50 E CA -0.185 56.216 56.400 0.002 0.000 0.913 50 E CB 0.901 30.602 29.700 0.001 0.000 1.057 50 E HN 0.449 8.809 8.360 0.001 0.000 0.432 51 G N 1.041 109.841 108.800 0.000 0.000 4.988 51 G HA2 0.160 4.119 3.960 -0.002 0.000 0.227 51 G HA3 0.160 4.120 3.960 -0.000 0.000 0.227 51 G C -1.781 173.117 174.900 -0.002 0.000 0.955 51 G CA -0.106 44.993 45.100 -0.001 0.000 0.784 51 G HN 0.164 8.454 8.290 0.001 0.000 0.537 52 M N 0.376 119.973 119.600 -0.004 0.000 2.602 52 M HA 0.454 4.931 4.480 -0.006 0.000 0.312 52 M C -1.493 174.803 176.300 -0.008 0.000 1.181 52 M CA -0.553 54.744 55.300 -0.005 0.000 0.910 52 M CB 2.698 35.296 32.600 -0.005 0.000 1.723 52 M HN -0.559 7.742 8.290 -0.003 -0.013 0.459 53 V N 0.480 120.388 119.914 -0.010 0.000 3.204 53 V HA 0.164 4.277 4.120 -0.013 0.000 0.298 53 V C -1.151 174.932 176.094 -0.019 0.000 1.328 53 V CA -0.138 62.154 62.300 -0.014 0.000 1.035 53 V CB 2.072 33.887 31.823 -0.013 0.000 1.095 53 V HN -0.180 8.004 8.190 -0.011 0.000 0.442 54 E N 4.466 124.652 120.200 -0.023 0.000 2.405 54 E HA 0.434 4.765 4.350 -0.031 0.000 0.249 54 E C -1.703 174.872 176.600 -0.042 0.000 1.028 54 E CA -0.814 55.567 56.400 -0.033 0.000 0.897 54 E CB 2.345 32.024 29.700 -0.035 0.000 1.262 54 E HN 0.149 8.496 8.360 -0.022 0.000 0.442 55 V N -1.259 118.619 119.914 -0.060 0.000 4.197 55 V HA 0.218 4.300 4.120 -0.063 0.000 0.176 55 V C -1.087 174.934 176.094 -0.122 0.000 1.208 55 V CA 0.254 62.508 62.300 -0.076 0.000 1.306 55 V CB 0.901 32.682 31.823 -0.070 0.000 1.585 55 V HN 0.029 8.180 8.190 -0.064 0.000 0.552 56 A N 0.224 122.946 122.820 -0.163 0.000 1.726 56 A HA -0.351 3.790 4.320 -0.299 0.000 0.224 56 A C -1.338 175.989 177.584 -0.430 0.000 1.317 56 A CA 0.591 52.453 52.037 -0.291 0.000 0.685 56 A CB -0.284 18.564 19.000 -0.253 0.000 1.175 56 A HN -0.094 8.007 8.150 -0.131 -0.029 0.230 57 R N 0.780 120.996 120.500 -0.472 0.000 2.740 57 R HA 0.218 4.275 4.340 -0.470 0.000 0.273 57 R C -1.658 174.447 176.300 -0.325 0.000 0.998 57 R CA -0.363 55.495 56.100 -0.403 0.000 0.900 57 R CB 1.970 32.188 30.300 -0.135 0.000 1.223 57 R HN -0.061 7.981 8.270 -0.379 0.000 0.466 58 F N -0.599 119.353 119.950 0.003 0.000 3.543 58 F HA 0.240 4.769 4.527 0.004 0.000 0.381 58 F C -1.432 174.370 175.800 0.004 0.000 1.203 58 F CA -1.861 56.141 58.000 0.004 0.000 1.397 58 F CB -1.373 37.629 39.000 0.003 0.000 1.902 58 F HN -0.272 8.201 8.300 0.289 0.000 0.767 59 I N 0.747 121.450 120.570 0.221 0.000 5.599 59 I HA 0.500 4.742 4.170 0.119 0.000 0.171 59 I C -0.090 176.062 176.117 0.059 0.000 1.386 59 I CA -0.610 60.761 61.300 0.117 0.000 1.481 59 I CB 1.131 39.181 38.000 0.083 0.000 1.613 59 I HN 0.184 8.503 8.210 0.180 0.000 0.683 60 E N -0.707 119.517 120.200 0.040 0.000 2.439 60 E HA 0.203 4.566 4.350 0.022 0.000 0.279 60 E C -1.881 174.734 176.600 0.024 0.000 1.077 60 E CA -0.422 55.991 56.400 0.022 0.000 0.849 60 E CB 2.622 32.325 29.700 0.004 0.000 1.408 60 E HN -0.084 8.302 8.360 0.043 0.000 0.457 61 M N 0.117 119.729 119.600 0.020 0.000 2.150 61 M HA 0.323 4.816 4.480 0.023 0.000 0.255 61 M C -1.751 174.562 176.300 0.023 0.000 0.963 61 M CA 0.195 55.509 55.300 0.023 0.000 1.033 61 M CB 0.268 32.883 32.600 0.025 0.000 2.007 61 M HN 0.105 8.404 8.290 0.016 0.000 0.462 62 N N 2.933 121.647 118.700 0.023 0.000 2.370 62 N HA 0.197 4.955 4.740 0.029 0.000 0.303 62 N C -0.639 174.893 175.510 0.037 0.000 1.103 62 N CA 0.168 53.234 53.050 0.027 0.000 0.848 62 N CB 1.563 40.062 38.487 0.020 0.000 1.235 62 N HN -0.020 8.373 8.380 0.021 0.000 0.496 63 G N 0.162 108.994 108.800 0.053 0.000 2.733 63 G HA2 0.259 4.249 3.960 0.050 0.000 0.288 63 G HA3 0.259 4.264 3.960 0.076 0.000 0.288 63 G C -1.411 173.549 174.900 0.100 0.000 1.373 63 G CA -0.019 45.122 45.100 0.068 0.000 0.895 63 G HN 0.091 8.414 8.290 0.055 0.000 0.479 64 S N -1.559 114.206 115.700 0.109 0.000 2.786 64 S HA 0.839 5.401 4.470 0.153 0.000 0.307 64 S C -1.502 173.255 174.600 0.262 0.000 1.121 64 S CA -0.626 57.663 58.200 0.149 0.000 0.975 64 S CB 2.191 65.443 63.200 0.087 0.000 1.220 64 S HN 0.209 8.565 8.310 0.076 0.000 0.550 65 F N 0.044 119.996 119.950 0.002 0.000 2.640 65 F HA 0.246 4.774 4.527 0.002 0.000 0.324 65 F C -1.353 174.449 175.800 0.003 0.000 1.077 65 F CA -0.896 57.105 58.000 0.002 0.000 0.965 65 F CB 2.060 41.061 39.000 0.002 0.000 1.351 65 F HN -0.099 8.350 8.300 0.249 0.000 0.487 66 A N 2.234 125.060 122.820 0.009 0.000 2.498 66 A HA 0.336 4.688 4.320 0.052 0.000 0.298 66 A C -1.203 176.415 177.584 0.058 0.000 1.075 66 A CA -0.188 51.857 52.037 0.013 0.000 0.714 66 A CB 1.728 20.690 19.000 -0.064 0.000 1.299 66 A HN 0.273 8.293 8.150 -0.217 0.000 0.407 67 D N 0.567 120.999 120.400 0.054 0.000 2.648 67 D HA -0.065 4.626 4.640 0.084 0.000 0.261 67 D C -0.045 176.273 176.300 0.030 0.000 1.261 67 D CA 0.068 54.103 54.000 0.057 0.000 1.011 67 D CB 0.274 41.105 40.800 0.052 0.000 1.092 67 D HN 0.018 8.413 8.370 0.042 0.000 0.417 68 E N -1.479 118.734 120.200 0.022 0.000 8.957 68 E HA -0.226 4.134 4.350 0.016 0.000 0.219 68 E C -0.874 175.737 176.600 0.019 0.000 1.448 68 E CA 0.312 56.720 56.400 0.015 0.000 2.519 68 E CB 0.126 29.827 29.700 0.002 0.000 1.189 68 E HN -0.106 8.268 8.360 0.024 0.000 0.444 69 N N -1.171 117.540 118.700 0.018 0.000 2.565 69 N HA -0.068 4.682 4.740 0.017 0.000 0.375 69 N C -1.743 173.782 175.510 0.024 0.000 0.916 69 N CA 0.388 53.450 53.050 0.021 0.000 1.887 69 N CB 0.327 38.829 38.487 0.024 0.000 0.686 69 N HN -0.268 8.122 8.380 0.016 0.000 1.831 70 K N -0.400 120.022 120.400 0.036 0.000 1.680 70 K HA -0.019 4.325 4.320 0.040 0.000 0.100 70 K C -1.759 174.887 176.600 0.076 0.000 2.278 70 K CA 0.733 57.049 56.287 0.048 0.000 1.089 70 K CB 0.600 33.126 32.500 0.044 0.000 2.511 70 K HN -0.295 7.979 8.250 0.041 0.000 0.393 71 D N -0.333 120.119 120.400 0.087 0.000 3.729 71 D HA -0.205 4.509 4.640 0.124 0.000 0.242 71 D C -1.567 174.888 176.300 0.258 0.000 1.091 71 D CA 2.482 56.564 54.000 0.136 0.000 1.096 71 D CB -0.650 40.214 40.800 0.107 0.000 0.901 71 D HN -0.071 8.338 8.370 0.065 0.000 0.416 72 W N 0.000 121.301 121.300 0.002 0.000 2.388 72 W HA 0.000 4.661 4.660 0.002 0.000 0.303 72 W CA 0.000 57.346 57.345 0.002 0.000 1.226 72 W CB 0.000 29.461 29.460 0.001 0.000 1.126 72 W HN 0.000 8.268 8.180 0.147 0.000 0.535