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 1fwp_1_A DATA FIRST_RESID 1 DATA SEQUENCE PRRIILSRLK AGEVDLLEEE LGHLTTLTDV VKGADSLSAI LPGDIAEDDI DATA SEQUENCE TAVLCFVIEA DQITFETVE 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 P HA 0.000 4.441 4.420 0.035 0.000 0.000 1 P C 0.000 177.323 177.300 0.038 0.000 0.000 1 P CA 0.000 63.119 63.100 0.032 0.000 0.000 1 P CB 0.000 31.712 31.700 0.019 0.000 0.000 2 R N -2.066 118.460 120.500 0.044 0.000 2.752 2 R HA 0.362 4.732 4.340 0.030 -0.012 0.271 2 R C -2.444 173.847 176.300 -0.015 0.000 1.026 2 R CA -1.469 54.658 56.100 0.044 0.000 0.901 2 R CB 2.540 32.910 30.300 0.116 0.000 1.243 2 R HN 0.352 8.552 8.270 0.043 0.096 0.463 3 R N 0.473 120.938 120.500 -0.057 0.000 2.758 3 R HA 0.705 5.075 4.340 -0.172 -0.132 0.265 3 R C -1.065 175.000 176.300 -0.391 0.000 1.016 3 R CA -2.116 53.884 56.100 -0.167 0.000 1.040 3 R CB 3.458 33.695 30.300 -0.106 0.000 1.152 3 R HN 0.283 8.409 8.270 -0.016 0.135 0.503 4 I N 3.268 123.505 120.570 -0.556 0.000 2.563 4 I HA 0.520 4.369 4.170 -0.926 -0.234 0.281 4 I C -2.947 172.906 176.117 -0.439 0.000 1.110 4 I CA -1.033 59.683 61.300 -0.974 0.000 1.073 4 I CB 1.916 38.688 38.000 -2.048 0.000 1.215 4 I HN 0.563 8.543 8.210 -0.383 0.000 0.460 5 I N 9.007 129.433 120.570 -0.239 0.000 2.525 5 I HA 0.668 4.939 4.170 -0.129 -0.179 0.301 5 I C -1.582 174.497 176.117 -0.063 0.000 0.992 5 I CA -1.560 59.666 61.300 -0.122 0.000 1.162 5 I CB 2.528 40.483 38.000 -0.076 0.000 1.332 5 I HN 0.410 8.502 8.210 -0.197 0.000 0.458 6 L N 2.501 123.699 121.223 -0.042 0.000 2.409 6 L HA 0.941 5.571 4.340 0.005 -0.288 0.262 6 L C -0.985 175.878 176.870 -0.010 0.000 0.992 6 L CA -1.100 53.734 54.840 -0.010 0.000 0.817 6 L CB 3.768 45.828 42.059 0.002 0.000 1.350 6 L HN 0.413 8.613 8.230 -0.050 0.000 0.411 7 S N 1.477 117.174 115.700 -0.004 0.000 2.664 7 S HA 0.753 5.474 4.470 -0.008 -0.256 0.262 7 S C -0.541 174.056 174.600 -0.004 0.000 1.229 7 S CA -0.759 57.437 58.200 -0.006 0.000 1.151 7 S CB 1.187 64.383 63.200 -0.007 0.000 1.054 7 S HN 0.194 8.504 8.310 0.001 0.000 0.483 8 R N 4.177 124.674 120.500 -0.004 0.000 2.149 8 R HA 0.095 4.433 4.340 -0.004 0.000 0.071 8 R C -1.100 175.199 176.300 -0.001 0.000 0.837 8 R CA 0.390 56.489 56.100 -0.003 0.000 2.893 8 R CB 1.355 31.653 30.300 -0.003 0.000 1.270 8 R HN 0.239 8.507 8.270 -0.004 0.000 0.526 9 L N -3.719 117.504 121.223 -0.000 0.000 2.348 9 L HA 0.296 4.828 4.340 0.003 -0.190 0.200 9 L C 0.392 177.261 176.870 -0.002 0.000 1.154 9 L CA 0.068 54.908 54.840 0.001 0.000 0.856 9 L CB 0.428 42.486 42.059 -0.000 0.000 1.297 9 L HN -0.214 8.016 8.230 -0.001 0.000 0.550 10 K N -1.841 118.558 120.400 -0.002 0.000 1.995 10 K HA 0.212 4.530 4.320 -0.003 0.000 0.244 10 K C -0.956 175.641 176.600 -0.005 0.000 1.045 10 K CA -1.927 54.359 56.287 -0.003 0.000 0.905 10 K CB 1.980 34.479 32.500 -0.002 0.000 1.543 10 K HN -0.222 8.126 8.250 -0.001 -0.098 0.609 11 A N 0.881 123.699 122.820 -0.005 0.000 2.990 11 A HA 0.002 4.400 4.320 -0.007 -0.082 0.282 11 A C -0.193 177.388 177.584 -0.006 0.000 1.688 11 A CA 0.803 52.837 52.037 -0.006 0.000 1.391 11 A CB -2.344 16.653 19.000 -0.005 0.000 1.112 11 A HN 0.359 8.507 8.150 -0.004 0.000 0.588 12 G N 2.569 111.365 108.800 -0.007 0.000 3.743 12 G HA2 -0.117 3.837 3.960 -0.009 0.000 0.220 12 G HA3 -0.117 3.838 3.960 -0.007 0.000 0.220 12 G C 0.056 174.951 174.900 -0.009 0.000 0.914 12 G CA 0.853 45.948 45.100 -0.008 0.000 0.851 12 G HN -0.015 8.234 8.290 -0.007 0.036 0.573 13 E N 1.039 121.235 120.200 -0.007 0.000 2.478 13 E HA 0.109 4.455 4.350 -0.006 0.000 0.194 13 E C 1.178 177.773 176.600 -0.008 0.000 1.045 13 E CA 0.270 56.667 56.400 -0.005 0.000 0.868 13 E CB 0.358 30.058 29.700 -0.000 0.000 0.885 13 E HN -0.711 7.645 8.360 -0.006 0.000 0.505 14 V N -0.451 119.456 119.914 -0.011 0.000 2.252 14 V HA -0.559 3.553 4.120 -0.014 0.000 0.249 14 V C 1.245 177.329 176.094 -0.017 0.000 1.056 14 V CA 4.625 66.916 62.300 -0.014 0.000 1.022 14 V CB -0.511 31.302 31.823 -0.016 0.000 0.641 14 V HN -0.148 7.978 8.190 -0.010 0.058 0.445 15 D N -2.188 118.201 120.400 -0.019 0.000 2.221 15 D HA -0.313 4.312 4.640 -0.026 0.000 0.204 15 D C 2.679 178.961 176.300 -0.030 0.000 0.982 15 D CA 3.156 57.140 54.000 -0.026 0.000 0.857 15 D CB -0.620 40.162 40.800 -0.030 0.000 0.934 15 D HN 0.072 8.431 8.370 -0.018 0.000 0.475 16 L N -1.375 119.835 121.223 -0.022 0.000 2.083 16 L HA -0.212 4.108 4.340 -0.033 0.000 0.209 16 L C 1.590 178.456 176.870 -0.006 0.000 1.083 16 L CA 2.699 57.528 54.840 -0.018 0.000 0.752 16 L CB -0.773 41.282 42.059 -0.006 0.000 0.899 16 L HN -0.702 7.362 8.230 -0.018 0.155 0.433 17 L N -1.513 119.709 121.223 -0.002 0.000 1.961 17 L HA -0.372 3.983 4.340 0.025 0.000 0.209 17 L C 1.956 178.830 176.870 0.007 0.000 1.075 17 L CA 3.625 58.470 54.840 0.009 0.000 0.749 17 L CB -1.077 40.981 42.059 -0.001 0.000 0.890 17 L HN -0.187 7.915 8.230 -0.007 0.124 0.433 18 E N -2.823 117.372 120.200 -0.007 0.000 2.396 18 E HA -0.431 3.920 4.350 0.002 0.000 0.200 18 E C 2.188 178.785 176.600 -0.005 0.000 1.023 18 E CA 2.724 59.120 56.400 -0.006 0.000 0.857 18 E CB -1.000 28.691 29.700 -0.015 0.000 0.775 18 E HN -0.387 7.964 8.360 -0.014 0.000 0.525 19 E N -0.962 119.224 120.200 -0.023 0.000 2.014 19 E HA -0.336 3.965 4.350 -0.080 0.000 0.190 19 E C 2.188 178.773 176.600 -0.025 0.000 0.980 19 E CA 2.537 58.897 56.400 -0.067 0.000 0.807 19 E CB 0.060 29.696 29.700 -0.107 0.000 0.770 19 E HN -0.216 8.025 8.360 -0.021 0.107 0.451 20 E N -0.814 119.391 120.200 0.008 0.000 2.070 20 E HA -0.323 4.087 4.350 0.101 0.000 0.197 20 E C 2.708 179.368 176.600 0.101 0.000 1.004 20 E CA 2.436 58.878 56.400 0.071 0.000 0.805 20 E CB -0.441 29.299 29.700 0.067 0.000 0.744 20 E HN -0.417 7.942 8.360 -0.002 0.000 0.451 21 L N -3.184 118.085 121.223 0.078 0.000 2.141 21 L HA -0.133 4.263 4.340 0.094 0.000 0.209 21 L C 2.471 179.392 176.870 0.084 0.000 1.094 21 L CA 2.482 57.373 54.840 0.084 0.000 0.763 21 L CB -0.770 41.333 42.059 0.073 0.000 0.908 21 L HN -0.076 8.189 8.230 0.058 0.000 0.437 22 G N -4.421 104.425 108.800 0.077 0.000 2.920 22 G HA2 -0.126 4.042 3.960 0.074 0.000 0.208 22 G HA3 -0.126 3.956 3.960 0.059 -0.087 0.208 22 G C 0.363 175.370 174.900 0.178 0.000 1.159 22 G CA 1.120 46.272 45.100 0.087 0.000 0.784 22 G HN -0.297 7.797 8.290 0.056 0.230 0.535 23 H N -1.421 117.660 119.070 0.019 0.000 2.740 23 H HA 0.117 4.681 4.556 0.012 0.000 0.265 23 H C 0.261 175.599 175.328 0.016 0.000 0.978 23 H CA 0.210 56.267 56.048 0.015 0.000 1.198 23 H CB 1.374 31.145 29.762 0.015 0.000 1.467 23 H HN -0.140 8.039 8.280 0.200 0.221 0.511 24 L N -2.620 118.672 121.223 0.115 0.000 2.575 24 L HA 0.237 4.588 4.340 0.020 0.000 0.228 24 L C 0.174 177.069 176.870 0.042 0.000 1.075 24 L CA 0.980 55.852 54.840 0.053 0.000 0.867 24 L CB 1.791 43.887 42.059 0.062 0.000 1.097 24 L HN -0.310 7.887 8.230 0.135 0.114 0.485 25 T N -2.090 112.499 114.554 0.058 0.000 2.648 25 T HA 0.190 4.560 4.350 0.034 0.000 0.304 25 T C -2.194 172.537 174.700 0.051 0.000 1.312 25 T CA -1.357 60.771 62.100 0.046 0.000 1.023 25 T CB 1.386 70.284 68.868 0.050 0.000 1.612 25 T HN -0.262 8.024 8.240 0.078 0.000 0.487 26 T N 1.353 115.932 114.554 0.042 0.000 2.801 26 T HA 0.272 4.647 4.350 0.042 0.000 0.306 26 T C 0.276 174.996 174.700 0.034 0.000 1.020 26 T CA -1.009 61.114 62.100 0.037 0.000 0.948 26 T CB -0.299 68.586 68.868 0.029 0.000 0.962 26 T HN -0.034 8.229 8.240 0.038 0.000 0.465 27 L N 5.600 126.842 121.223 0.033 0.000 2.264 27 L HA -0.163 4.193 4.340 0.027 0.000 0.187 27 L C 0.605 177.483 176.870 0.013 0.000 1.080 27 L CA 1.522 56.375 54.840 0.022 0.000 0.886 27 L CB 0.472 42.539 42.059 0.013 0.000 1.271 27 L HN 0.400 8.652 8.230 0.037 0.000 0.552 28 T N -2.675 111.880 114.554 0.002 0.000 3.254 28 T HA 0.124 4.477 4.350 0.005 0.000 0.267 28 T C -1.211 173.485 174.700 -0.007 0.000 0.946 28 T CA 0.589 62.689 62.100 -0.000 0.000 0.991 28 T CB 0.885 69.752 68.868 -0.001 0.000 1.205 28 T HN -0.058 8.178 8.240 -0.006 0.000 0.494 29 D N 0.512 120.903 120.400 -0.015 0.000 3.937 29 D HA 0.061 4.693 4.640 -0.013 0.000 0.250 29 D C -2.114 174.170 176.300 -0.027 0.000 1.434 29 D CA 0.244 54.233 54.000 -0.018 0.000 0.834 29 D CB 0.596 41.387 40.800 -0.016 0.000 1.395 29 D HN -0.114 8.243 8.370 -0.021 0.000 0.778 30 V N -3.430 116.468 119.914 -0.028 0.000 2.999 30 V HA 0.125 4.398 4.120 -0.050 -0.183 0.307 30 V C -1.430 174.645 176.094 -0.032 0.000 1.084 30 V CA -0.684 61.593 62.300 -0.037 0.000 1.155 30 V CB 0.490 32.293 31.823 -0.033 0.000 0.975 30 V HN -0.610 7.567 8.190 -0.021 0.000 0.490 31 V N 3.958 123.850 119.914 -0.036 0.000 2.960 31 V HA 0.451 4.557 4.120 -0.024 0.000 0.315 31 V C -1.417 174.661 176.094 -0.027 0.000 1.087 31 V CA -2.292 59.991 62.300 -0.029 0.000 0.982 31 V CB 4.613 36.418 31.823 -0.030 0.000 1.039 31 V HN 0.366 8.417 8.190 -0.045 0.113 0.437 32 K N 4.280 124.667 120.400 -0.022 0.000 2.185 32 K HA 0.413 4.721 4.320 -0.021 0.000 0.240 32 K C -1.522 175.067 176.600 -0.018 0.000 0.983 32 K CA -1.388 54.887 56.287 -0.019 0.000 0.873 32 K CB 1.521 34.011 32.500 -0.016 0.000 1.118 32 K HN 0.367 8.605 8.250 -0.020 0.000 0.441 33 G N -2.089 106.701 108.800 -0.016 0.000 2.559 33 G HA2 0.050 4.003 3.960 -0.013 0.000 0.291 33 G HA3 0.050 4.114 3.960 -0.015 -0.113 0.291 33 G C -0.693 174.200 174.900 -0.012 0.000 1.424 33 G CA -0.337 44.754 45.100 -0.014 0.000 0.786 33 G HN -0.476 7.805 8.290 -0.015 0.000 0.485 34 A N -1.572 121.242 122.820 -0.010 0.000 1.859 34 A HA -0.218 4.097 4.320 -0.008 0.000 0.218 34 A C -0.453 177.126 177.584 -0.008 0.000 1.209 34 A CA 3.078 55.110 52.037 -0.008 0.000 0.639 34 A CB 0.159 19.155 19.000 -0.007 0.000 0.835 34 A HN 0.290 8.434 8.150 -0.010 0.000 0.450 35 D N -10.483 109.912 120.400 -0.009 0.000 2.563 35 D HA 0.030 4.697 4.640 -0.007 -0.031 0.256 35 D C -1.280 175.014 176.300 -0.010 0.000 1.400 35 D CA -0.136 53.859 54.000 -0.008 0.000 0.800 35 D CB 0.755 41.551 40.800 -0.006 0.000 1.145 35 D HN -0.078 8.287 8.370 -0.009 0.000 0.501 36 S N 0.514 116.206 115.700 -0.013 0.000 2.667 36 S HA 0.762 5.504 4.470 -0.016 -0.282 0.304 36 S C -1.164 173.422 174.600 -0.023 0.000 1.135 36 S CA -1.620 56.570 58.200 -0.017 0.000 1.125 36 S CB 1.166 64.356 63.200 -0.017 0.000 0.996 36 S HN -0.655 7.647 8.310 -0.013 0.000 0.474 37 L N 7.864 129.071 121.223 -0.027 0.000 2.309 37 L HA 0.452 4.873 4.340 -0.032 -0.100 0.282 37 L C -2.143 174.694 176.870 -0.054 0.000 1.036 37 L CA -1.284 53.536 54.840 -0.035 0.000 0.806 37 L CB 3.233 45.275 42.059 -0.030 0.000 1.220 37 L HN -0.235 7.981 8.230 -0.024 0.000 0.429 38 S N 4.867 120.531 115.700 -0.060 0.000 2.520 38 S HA 0.456 5.000 4.470 -0.110 -0.139 0.324 38 S C -0.801 173.741 174.600 -0.097 0.000 1.069 38 S CA -1.528 56.620 58.200 -0.087 0.000 1.121 38 S CB 0.953 64.110 63.200 -0.071 0.000 0.971 38 S HN -0.179 8.101 8.310 -0.048 0.000 0.463 39 A N 5.587 128.323 122.820 -0.139 0.000 2.282 39 A HA 0.417 4.687 4.320 -0.084 0.000 0.319 39 A C -2.325 175.170 177.584 -0.150 0.000 1.121 39 A CA -1.433 50.528 52.037 -0.126 0.000 0.836 39 A CB 2.241 21.166 19.000 -0.125 0.000 1.146 39 A HN 0.796 8.838 8.150 -0.180 0.000 0.494 40 I N 0.698 121.210 120.570 -0.096 0.000 2.337 40 I HA 0.119 4.314 4.170 -0.103 -0.087 0.285 40 I C -1.515 174.571 176.117 -0.052 0.000 1.041 40 I CA -0.909 60.344 61.300 -0.078 0.000 1.199 40 I CB -0.345 37.629 38.000 -0.043 0.000 1.370 40 I HN 0.273 8.442 8.210 -0.068 0.000 0.470 41 L N 6.665 127.850 121.223 -0.064 0.000 2.296 41 L HA 0.481 4.846 4.340 0.043 0.000 0.286 41 L C -2.225 174.690 176.870 0.076 0.000 1.023 41 L CA -3.076 51.785 54.840 0.036 0.000 0.812 41 L CB 2.426 44.563 42.059 0.130 0.000 1.223 41 L HN 0.009 8.160 8.230 -0.133 0.000 0.421 42 P HA 0.123 4.643 4.420 0.052 -0.069 0.318 42 P C -0.477 176.872 177.300 0.082 0.000 1.309 42 P CA -0.413 62.725 63.100 0.064 0.000 0.736 42 P CB 1.407 33.133 31.700 0.045 0.000 1.440 43 G N -5.372 103.463 108.800 0.058 0.000 3.605 43 G HA2 -0.018 4.015 3.960 0.064 0.000 0.277 43 G HA3 -0.018 3.968 3.960 0.043 0.000 0.277 43 G C -1.488 173.435 174.900 0.038 0.000 1.093 43 G CA -0.146 44.985 45.100 0.051 0.000 0.821 43 G HN 0.277 8.594 8.290 0.045 0.000 0.532 44 D N -3.909 116.515 120.400 0.040 0.000 2.914 44 D HA 0.100 4.772 4.640 0.024 -0.017 0.349 44 D C -1.610 174.710 176.300 0.033 0.000 1.540 44 D CA -0.882 53.136 54.000 0.029 0.000 0.778 44 D CB -0.101 40.713 40.800 0.023 0.000 1.213 44 D HN -0.284 8.032 8.370 0.048 0.083 0.451 45 I N -1.687 118.910 120.570 0.045 0.000 4.120 45 I HA 0.226 4.420 4.170 0.040 0.000 0.239 45 I C -0.506 175.638 176.117 0.045 0.000 1.195 45 I CA -2.103 59.227 61.300 0.050 0.000 1.348 45 I CB 2.808 40.851 38.000 0.072 0.000 1.409 45 I HN -0.499 7.985 8.210 0.052 -0.242 0.474 46 A N 0.856 123.708 122.820 0.053 0.000 3.105 46 A HA 0.083 4.416 4.320 0.022 0.000 0.272 46 A C -0.481 177.127 177.584 0.040 0.000 1.466 46 A CA -0.517 51.543 52.037 0.039 0.000 1.101 46 A CB -1.797 17.228 19.000 0.042 0.000 1.065 46 A HN 0.415 8.605 8.150 0.066 0.000 0.643 47 E N 0.948 121.170 120.200 0.037 0.000 2.048 47 E HA -0.515 3.910 4.350 0.125 0.000 0.202 47 E C 1.540 178.041 176.600 -0.166 0.000 1.021 47 E CA 4.559 60.953 56.400 -0.010 0.000 0.825 47 E CB -0.377 29.308 29.700 -0.024 0.000 0.756 47 E HN -0.444 7.837 8.360 0.041 0.104 0.454 48 D N -3.125 117.200 120.400 -0.125 0.000 2.218 48 D HA -0.227 4.291 4.640 -0.204 0.000 0.204 48 D C 1.690 177.944 176.300 -0.077 0.000 0.976 48 D CA 3.144 57.065 54.000 -0.132 0.000 0.853 48 D CB -0.962 39.791 40.800 -0.078 0.000 0.939 48 D HN 0.236 8.559 8.370 -0.078 0.000 0.481 49 D N -0.948 119.433 120.400 -0.031 0.000 2.277 49 D HA -0.102 4.543 4.640 0.009 0.000 0.208 49 D C 1.723 178.046 176.300 0.039 0.000 0.962 49 D CA 2.840 56.846 54.000 0.010 0.000 0.865 49 D CB 0.233 41.047 40.800 0.023 0.000 0.939 49 D HN -0.087 8.103 8.370 -0.025 0.165 0.510 50 I N 0.399 120.996 120.570 0.045 0.000 2.364 50 I HA -0.162 4.095 4.170 0.145 0.000 0.241 50 I C 2.351 178.531 176.117 0.105 0.000 1.082 50 I CA 1.523 62.910 61.300 0.145 0.000 1.401 50 I CB -0.927 37.284 38.000 0.352 0.000 1.126 50 I HN 0.147 8.186 8.210 0.002 0.172 0.429 51 T N 1.767 116.260 114.554 -0.102 0.000 2.760 51 T HA -0.406 3.939 4.350 -0.008 0.000 0.269 51 T C 1.414 176.110 174.700 -0.006 0.000 1.047 51 T CA 4.450 66.466 62.100 -0.140 0.000 1.139 51 T CB -0.349 68.295 68.868 -0.373 0.000 0.855 51 T HN -0.092 7.976 8.240 -0.288 0.000 0.471 52 A N -1.214 121.616 122.820 0.017 0.000 1.943 52 A HA 0.030 4.410 4.320 0.099 0.000 0.213 52 A C 1.154 178.840 177.584 0.170 0.000 1.181 52 A CA 1.977 54.070 52.037 0.093 0.000 0.653 52 A CB -0.024 19.020 19.000 0.073 0.000 0.833 52 A HN -0.722 7.393 8.150 -0.013 0.028 0.451 53 V N 0.058 120.052 119.914 0.133 0.000 2.249 53 V HA -0.421 3.803 4.120 0.173 0.000 0.239 53 V C 1.438 177.629 176.094 0.162 0.000 1.038 53 V CA 3.850 66.240 62.300 0.150 0.000 1.005 53 V CB 0.253 32.141 31.823 0.109 0.000 0.646 53 V HN -0.441 7.607 8.190 0.099 0.201 0.455 54 L N -1.367 119.943 121.223 0.145 0.000 2.034 54 L HA -0.502 3.903 4.340 0.110 0.000 0.217 54 L C 2.534 179.469 176.870 0.107 0.000 1.077 54 L CA 3.408 58.325 54.840 0.129 0.000 0.769 54 L CB -0.735 41.421 42.059 0.162 0.000 0.890 54 L HN -0.272 7.969 8.230 0.150 0.080 0.435 55 C N -2.901 116.457 119.300 0.096 0.000 2.429 55 C HA -0.363 4.095 4.460 0.005 0.005 0.277 55 C C 1.799 176.775 174.990 -0.024 0.000 1.262 55 C CA 3.510 62.535 59.018 0.012 0.000 1.733 55 C CB -0.221 27.498 27.740 -0.035 0.000 2.010 55 C HN -0.478 7.818 8.230 0.114 0.002 0.483 56 F N -0.544 119.422 119.950 0.027 0.000 2.802 56 F HA -0.048 4.489 4.527 0.017 0.000 0.300 56 F C 0.135 175.948 175.800 0.021 0.000 1.168 56 F CA 1.881 59.893 58.000 0.020 0.000 1.433 56 F CB 0.311 39.321 39.000 0.017 0.000 1.115 56 F HN -0.294 8.068 8.300 0.245 0.085 0.582 57 V N -2.403 117.620 119.914 0.181 0.000 3.578 57 V HA -0.014 4.186 4.120 0.134 0.000 0.290 57 V C -0.431 175.706 176.094 0.072 0.000 1.376 57 V CA -0.210 62.163 62.300 0.121 0.000 1.083 57 V CB 0.887 32.768 31.823 0.097 0.000 0.911 57 V HN -0.301 7.736 8.190 0.145 0.239 0.433 58 I N -8.925 111.673 120.570 0.047 0.000 3.888 58 I HA 0.172 4.355 4.170 0.022 0.000 0.268 58 I C -1.185 174.921 176.117 -0.018 0.000 1.118 58 I CA 0.180 61.490 61.300 0.016 0.000 1.352 58 I CB 2.053 40.062 38.000 0.014 0.000 1.742 58 I HN -0.419 7.631 8.210 0.044 0.186 0.415 59 E N -0.901 119.266 120.200 -0.055 0.000 1.436 59 E HA 0.149 4.421 4.350 -0.131 0.000 0.165 59 E C -2.140 174.363 176.600 -0.162 0.000 1.982 59 E CA -0.289 56.047 56.400 -0.106 0.000 1.184 59 E CB 0.944 30.607 29.700 -0.061 0.000 1.515 59 E HN -0.381 7.877 8.360 -0.044 0.076 0.712 60 A N -1.393 121.346 122.820 -0.135 0.000 2.579 60 A HA 0.370 4.611 4.320 -0.131 0.000 0.254 60 A C -1.335 176.206 177.584 -0.073 0.000 0.873 60 A CA 0.397 52.353 52.037 -0.135 0.000 1.106 60 A CB 0.845 19.730 19.000 -0.192 0.000 1.222 60 A HN 0.304 8.392 8.150 -0.103 0.000 0.470 61 D N -2.797 117.575 120.400 -0.047 0.000 2.682 61 D HA 0.030 4.657 4.640 -0.021 0.000 0.291 61 D C -0.899 175.395 176.300 -0.011 0.000 1.585 61 D CA 0.545 54.529 54.000 -0.026 0.000 0.845 61 D CB 1.277 42.060 40.800 -0.029 0.000 1.323 61 D HN -0.258 8.181 8.370 -0.047 -0.097 0.438 62 Q N -2.532 117.265 119.800 -0.005 0.000 2.093 62 Q HA 0.104 4.447 4.340 0.005 0.000 0.217 62 Q C -1.467 174.547 176.000 0.023 0.000 0.785 62 Q CA -0.590 55.216 55.803 0.005 0.000 1.038 62 Q CB 1.063 29.800 28.738 -0.002 0.000 1.190 62 Q HN -0.166 8.098 8.270 -0.010 0.000 0.468 63 I N -0.642 119.954 120.570 0.043 0.000 2.493 63 I HA 0.575 4.960 4.170 0.080 -0.166 0.298 63 I C -0.623 175.578 176.117 0.140 0.000 0.998 63 I CA -0.757 60.602 61.300 0.097 0.000 1.137 63 I CB 3.115 41.191 38.000 0.126 0.000 1.310 63 I HN -0.431 7.797 8.210 0.030 0.000 0.445 64 T N 6.386 121.058 114.554 0.197 0.000 3.012 64 T HA 0.305 4.811 4.350 0.261 0.000 0.330 64 T C -2.324 172.580 174.700 0.340 0.000 1.321 64 T CA -0.899 61.346 62.100 0.242 0.000 1.067 64 T CB 2.514 71.447 68.868 0.108 0.000 1.235 64 T HN 0.191 8.521 8.240 0.151 0.000 0.479 65 F N 2.877 122.828 119.950 0.001 0.000 2.361 65 F HA 0.496 5.200 4.527 0.003 -0.175 0.364 65 F C 0.020 175.821 175.800 0.002 0.000 1.117 65 F CA -2.097 55.904 58.000 0.002 0.000 1.071 65 F CB 1.676 40.679 39.000 0.005 0.000 1.188 65 F HN 0.309 8.881 8.300 0.453 0.000 0.464 66 E N 6.493 126.737 120.200 0.073 0.000 2.063 66 E HA 0.186 4.577 4.350 0.070 0.000 0.265 66 E C -0.147 176.475 176.600 0.035 0.000 0.919 66 E CA -2.261 54.168 56.400 0.049 0.000 0.756 66 E CB 0.994 30.701 29.700 0.012 0.000 1.120 66 E HN 0.056 8.301 8.360 -0.029 0.097 0.414 67 T N 6.219 120.807 114.554 0.057 0.000 2.923 67 T HA -0.286 4.095 4.350 0.052 0.000 0.320 67 T C 0.064 174.775 174.700 0.019 0.000 1.074 67 T CA 1.891 64.017 62.100 0.043 0.000 1.131 67 T CB 0.430 69.323 68.868 0.043 0.000 1.058 67 T HN 0.462 8.745 8.240 0.073 0.000 0.535 68 V N 1.563 121.484 119.914 0.012 0.000 2.792 68 V HA 0.417 4.538 4.120 0.002 0.000 0.360 68 V C -0.664 175.433 176.094 0.005 0.000 1.306 68 V CA -1.375 60.926 62.300 0.002 0.000 1.245 68 V CB 0.316 32.133 31.823 -0.009 0.000 1.382 68 V HN -0.069 8.132 8.190 0.017 0.000 0.636 69 E N 0.000 120.206 120.200 0.010 0.000 2.725 69 E HA 0.000 4.356 4.350 0.010 0.000 0.291 69 E CA 0.000 56.406 56.400 0.009 0.000 0.976 69 E CB 0.000 29.707 29.700 0.011 0.000 0.812 69 E HN 0.000 8.368 8.360 0.014 0.000 0.440