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 1ny4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEDEGYPAE VIEIIGRTGT TGDVTQVKVR ILEGRDKGRV IRRNVRGPVR DATA SEQUENCE VGDILILRET EREAREIKSR R 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 4.484 4.480 0.006 0.000 0.000 1 M C 0.000 176.305 176.300 0.008 0.000 0.000 1 M CA 0.000 55.304 55.300 0.007 0.000 0.000 1 M CB 0.000 32.603 32.600 0.006 0.000 0.000 2 A N -1.157 121.669 122.820 0.009 0.000 1.475 2 A HA -0.301 4.025 4.320 0.010 0.000 0.222 2 A C -0.753 176.839 177.584 0.013 0.000 0.487 2 A CA 1.186 53.229 52.037 0.010 0.000 1.107 2 A CB -1.164 17.840 19.000 0.008 0.000 1.460 2 A HN 0.329 8.485 8.150 0.010 0.000 0.719 3 E N -0.172 120.035 120.200 0.011 0.000 3.025 3 E HA -0.303 4.054 4.350 0.011 0.000 0.248 3 E C -0.549 176.063 176.600 0.021 0.000 0.938 3 E CA 0.494 56.902 56.400 0.013 0.000 0.958 3 E CB 0.145 29.850 29.700 0.008 0.000 0.898 3 E HN -0.264 8.022 8.360 0.009 0.079 0.537 4 D N 2.909 123.325 120.400 0.026 0.000 2.704 4 D HA 0.102 4.773 4.640 0.050 0.000 0.291 4 D C -0.333 176.000 176.300 0.054 0.000 1.610 4 D CA -0.109 53.917 54.000 0.044 0.000 0.807 4 D CB 0.352 41.176 40.800 0.040 0.000 1.233 4 D HN 0.307 8.690 8.370 0.022 0.000 0.445 5 E N 0.114 120.335 120.200 0.034 0.000 2.445 5 E HA 0.048 4.425 4.350 0.044 0.000 0.189 5 E C -0.887 175.723 176.600 0.017 0.000 1.069 5 E CA -0.041 56.377 56.400 0.030 0.000 0.871 5 E CB 0.434 30.142 29.700 0.012 0.000 0.991 5 E HN -0.028 8.345 8.360 0.022 0.000 0.481 6 G N -1.783 107.029 108.800 0.020 0.000 2.715 6 G HA2 0.116 3.993 3.960 -0.138 0.000 0.297 6 G HA3 0.116 4.008 3.960 -0.112 0.000 0.297 6 G C -2.214 172.670 174.900 -0.027 0.000 1.386 6 G CA -0.155 44.902 45.100 -0.072 0.000 1.157 6 G HN -0.584 7.641 8.290 0.046 0.093 0.585 7 Y N 0.476 120.776 120.300 -0.000 0.000 2.353 7 Y HA 0.439 4.989 4.550 -0.000 0.000 0.340 7 Y C -2.717 173.183 175.900 -0.000 0.000 0.972 7 Y CA -4.198 53.902 58.100 -0.000 0.000 1.157 7 Y CB 0.257 38.717 38.460 -0.000 0.000 1.157 7 Y HN 0.095 8.005 8.280 -0.617 0.000 0.495 8 P HA -0.003 4.513 4.420 -0.044 -0.122 0.275 8 P C -2.012 175.339 177.300 0.087 0.000 1.228 8 P CA -0.956 62.155 63.100 0.018 0.000 0.786 8 P CB 0.854 32.561 31.700 0.010 0.000 0.927 9 A N 0.089 122.943 122.820 0.057 0.000 2.356 9 A HA 0.674 5.201 4.320 0.086 -0.156 0.310 9 A C -1.792 175.815 177.584 0.038 0.000 1.075 9 A CA -1.695 50.386 52.037 0.073 0.000 0.746 9 A CB 3.659 22.719 19.000 0.100 0.000 1.221 9 A HN 0.572 8.612 8.150 0.017 0.121 0.443 10 E N 3.977 124.197 120.200 0.034 0.000 2.175 10 E HA 0.787 5.360 4.350 0.017 -0.212 0.278 10 E C -0.147 176.465 176.600 0.020 0.000 0.969 10 E CA -2.893 53.520 56.400 0.022 0.000 0.796 10 E CB 3.564 33.275 29.700 0.019 0.000 1.104 10 E HN 0.472 8.856 8.360 0.040 0.000 0.395 11 V N 5.831 125.754 119.914 0.015 0.000 2.557 11 V HA -0.253 4.028 4.120 0.015 -0.153 0.301 11 V C 1.104 177.205 176.094 0.012 0.000 1.026 11 V CA 1.996 64.304 62.300 0.013 0.000 1.137 11 V CB -1.190 30.638 31.823 0.009 0.000 0.917 11 V HN 0.468 8.665 8.190 0.012 0.000 0.484 12 I N 3.225 123.802 120.570 0.012 0.000 3.172 12 I HA 0.301 4.477 4.170 0.009 0.000 0.278 12 I C 0.518 176.640 176.117 0.008 0.000 1.174 12 I CA 0.140 61.445 61.300 0.010 0.000 1.445 12 I CB 1.546 39.553 38.000 0.010 0.000 1.175 12 I HN 0.551 8.663 8.210 0.013 0.106 0.447 13 E N -1.238 118.967 120.200 0.008 0.000 2.378 13 E HA 0.224 4.577 4.350 0.006 0.000 0.283 13 E C -2.185 174.419 176.600 0.006 0.000 0.979 13 E CA -0.593 55.810 56.400 0.006 0.000 0.795 13 E CB 4.008 33.711 29.700 0.005 0.000 1.221 13 E HN -0.750 7.616 8.360 0.009 0.000 0.428 14 I N 3.660 124.233 120.570 0.005 0.000 2.396 14 I HA 0.040 4.214 4.170 0.006 0.000 0.292 14 I C 0.011 176.131 176.117 0.004 0.000 0.999 14 I CA 0.229 61.532 61.300 0.005 0.000 1.310 14 I CB 0.878 38.880 38.000 0.004 0.000 1.404 14 I HN 0.421 8.634 8.210 0.005 0.000 0.496 15 I N 5.534 126.107 120.570 0.005 0.000 2.260 15 I HA 0.045 4.218 4.170 0.004 0.000 0.237 15 I C 0.454 176.573 176.117 0.003 0.000 1.075 15 I CA 1.470 62.772 61.300 0.004 0.000 1.376 15 I CB 0.606 38.609 38.000 0.005 0.000 1.107 15 I HN 0.295 8.508 8.210 0.005 0.000 0.420 16 G N -2.855 105.947 108.800 0.003 0.000 2.513 16 G HA2 -0.040 3.921 3.960 0.003 0.000 0.182 16 G HA3 -0.040 3.921 3.960 0.003 0.000 0.182 16 G C -2.803 172.098 174.900 0.003 0.000 1.190 16 G CA -0.177 44.925 45.100 0.003 0.000 0.987 16 G HN -0.887 7.405 8.290 0.004 0.000 0.479 17 R N -0.507 119.994 120.500 0.002 0.000 2.608 17 R HA 0.180 4.521 4.340 0.002 0.000 0.255 17 R C -0.206 176.095 176.300 0.002 0.000 1.086 17 R CA -0.217 55.884 56.100 0.002 0.000 1.125 17 R CB 1.706 32.007 30.300 0.002 0.000 1.193 17 R HN 0.069 8.340 8.270 0.002 0.000 0.553 18 T N -0.132 114.423 114.554 0.002 0.000 3.340 18 T HA 0.131 4.483 4.350 0.002 0.000 0.272 18 T C -0.045 174.656 174.700 0.002 0.000 0.965 18 T CA 0.435 62.536 62.100 0.002 0.000 1.040 18 T CB 2.410 71.280 68.868 0.003 0.000 1.183 18 T HN 0.328 8.570 8.240 0.002 0.000 0.478 19 G N 2.486 111.287 108.800 0.001 0.000 2.581 19 G HA2 -0.442 3.668 3.960 0.001 0.000 0.291 19 G HA3 -0.442 3.518 3.960 0.001 0.000 0.291 19 G C -0.575 174.326 174.900 0.001 0.000 1.277 19 G CA 0.571 45.672 45.100 0.001 0.000 0.959 19 G HN -0.628 7.639 8.290 0.001 0.024 0.554 20 T N -0.589 113.965 114.554 0.001 0.000 13.322 20 T HA -0.445 3.905 4.350 0.001 0.000 0.419 20 T C 1.405 176.106 174.700 0.001 0.000 1.441 20 T CA 3.159 65.260 62.100 0.001 0.000 2.359 20 T CB -1.102 67.767 68.868 0.001 0.000 2.804 20 T HN 0.165 8.405 8.240 0.001 0.000 0.600 21 T N 4.336 118.891 114.554 0.001 0.000 2.788 21 T HA -0.164 4.187 4.350 0.001 0.000 0.268 21 T C 0.022 174.722 174.700 0.001 0.000 1.044 21 T CA 2.532 64.632 62.100 0.001 0.000 1.139 21 T CB 0.668 69.537 68.868 0.001 0.000 0.867 21 T HN 0.064 8.280 8.240 0.001 0.024 0.454 22 G N -0.860 107.941 108.800 0.001 0.000 3.112 22 G HA2 -0.125 3.835 3.960 0.000 0.000 0.234 22 G HA3 -0.125 3.835 3.960 0.000 0.000 0.234 22 G C -2.298 172.602 174.900 0.000 0.000 3.847 22 G CA -0.624 44.476 45.100 0.000 0.000 0.449 22 G HN -0.886 7.302 8.290 0.001 0.103 0.332 23 D N -1.551 118.850 120.400 0.000 0.000 2.704 23 D HA -0.421 4.219 4.640 0.001 0.000 0.232 23 D C -0.885 175.415 176.300 0.001 0.000 1.183 23 D CA 0.979 54.979 54.000 0.000 0.000 0.647 23 D CB -0.945 39.855 40.800 0.000 0.000 1.013 23 D HN 0.078 8.448 8.370 0.001 0.000 0.415 24 V N -2.491 117.423 119.914 0.001 0.000 3.003 24 V HA -0.295 3.825 4.120 0.001 0.000 0.305 24 V C -0.561 175.533 176.094 0.002 0.000 1.078 24 V CA 0.812 63.112 62.300 0.001 0.000 1.083 24 V CB 1.162 32.986 31.823 0.002 0.000 1.039 24 V HN -0.784 7.468 8.190 0.001 -0.061 0.481 25 T N 6.070 120.625 114.554 0.002 0.000 2.965 25 T HA 0.307 4.658 4.350 0.002 0.000 0.306 25 T C -1.857 172.845 174.700 0.003 0.000 0.991 25 T CA -0.247 61.855 62.100 0.002 0.000 1.001 25 T CB 1.620 70.489 68.868 0.002 0.000 0.984 25 T HN 0.794 8.928 8.240 0.002 0.107 0.446 26 Q N 8.872 128.674 119.800 0.004 0.000 2.256 26 Q HA 0.518 5.006 4.340 0.006 -0.145 0.254 26 Q C -1.470 174.534 176.000 0.006 0.000 0.916 26 Q CA -0.275 55.532 55.803 0.005 0.000 0.932 26 Q CB 1.840 30.581 28.738 0.006 0.000 1.207 26 Q HN 0.516 8.789 8.270 0.004 0.000 0.426 27 V N -2.266 117.652 119.914 0.007 0.000 3.007 27 V HA 0.464 4.589 4.120 0.007 0.000 0.311 27 V C -2.530 173.570 176.094 0.011 0.000 1.120 27 V CA -2.250 60.055 62.300 0.008 0.000 0.980 27 V CB 3.311 35.138 31.823 0.007 0.000 1.033 27 V HN 0.995 9.190 8.190 0.008 0.000 0.429 28 K N 2.456 122.863 120.400 0.011 0.000 2.185 28 K HA 0.789 5.313 4.320 0.016 -0.194 0.269 28 K C -0.777 175.833 176.600 0.016 0.000 0.987 28 K CA -1.141 55.154 56.287 0.014 0.000 0.865 28 K CB 1.708 34.215 32.500 0.011 0.000 1.090 28 K HN 0.321 8.577 8.250 0.009 0.000 0.450 29 V N -0.383 119.545 119.914 0.023 0.000 2.962 29 V HA 0.631 4.954 4.120 0.022 -0.191 0.313 29 V C -2.335 173.779 176.094 0.034 0.000 1.099 29 V CA -3.189 59.128 62.300 0.028 0.000 0.971 29 V CB 3.781 35.623 31.823 0.031 0.000 1.028 29 V HN 0.654 8.859 8.190 0.026 0.000 0.430 30 R N 2.062 122.583 120.500 0.034 0.000 2.711 30 R HA 0.737 5.309 4.340 0.031 -0.213 0.284 30 R C -1.124 175.206 176.300 0.050 0.000 0.968 30 R CA -3.050 53.069 56.100 0.033 0.000 0.924 30 R CB 4.111 34.423 30.300 0.021 0.000 1.162 30 R HN 0.765 8.945 8.270 0.030 0.109 0.465 31 I N 3.179 123.778 120.570 0.050 0.000 2.556 31 I HA -0.307 4.072 4.170 0.132 -0.130 0.284 31 I C -0.493 175.655 176.117 0.052 0.000 1.114 31 I CA 1.883 63.227 61.300 0.074 0.000 1.418 31 I CB -0.065 37.950 38.000 0.024 0.000 1.394 31 I HN 0.299 8.485 8.210 0.028 0.041 0.552 32 L N 6.212 127.476 121.223 0.069 0.000 2.249 32 L HA -0.110 4.250 4.340 0.033 0.000 0.207 32 L C 0.372 177.267 176.870 0.042 0.000 1.090 32 L CA 1.587 56.455 54.840 0.046 0.000 0.802 32 L CB 0.830 42.915 42.059 0.043 0.000 0.947 32 L HN 0.699 8.989 8.230 0.099 0.000 0.453 33 E N -4.539 115.697 120.200 0.061 0.000 2.422 33 E HA 0.027 4.392 4.350 0.025 0.000 0.280 33 E C -1.683 174.956 176.600 0.065 0.000 1.091 33 E CA -0.220 56.209 56.400 0.047 0.000 0.849 33 E CB 3.643 33.369 29.700 0.043 0.000 1.353 33 E HN -0.724 7.693 8.360 0.094 0.000 0.449 34 G N 0.514 109.334 108.800 0.034 0.000 2.867 34 G HA2 -0.155 3.831 3.960 0.043 0.000 0.182 34 G HA3 -0.155 3.837 3.960 0.054 0.000 0.182 34 G C -0.660 174.215 174.900 -0.043 0.000 1.029 34 G CA -0.374 44.740 45.100 0.023 0.000 1.093 34 G HN 0.290 8.593 8.290 0.021 0.000 0.585 35 R N 1.102 121.587 120.500 -0.025 0.000 1.368 35 R HA -0.460 3.866 4.340 -0.022 0.000 0.041 35 R C 0.048 176.319 176.300 -0.048 0.000 0.958 35 R CA 2.985 59.063 56.100 -0.036 0.000 1.925 35 R CB -1.235 29.037 30.300 -0.047 0.000 0.221 35 R HN 0.353 8.619 8.270 -0.007 0.000 0.717 36 D N -0.601 119.750 120.400 -0.082 0.000 2.103 36 D HA -0.109 4.491 4.640 -0.067 0.000 0.190 36 D C -0.306 175.961 176.300 -0.054 0.000 0.997 36 D CA 1.529 55.479 54.000 -0.082 0.000 0.833 36 D CB 0.377 41.096 40.800 -0.133 0.000 0.961 36 D HN 0.210 8.484 8.370 -0.115 0.026 0.447 37 K N -0.885 119.484 120.400 -0.050 0.000 5.387 37 K HA -0.394 3.921 4.320 -0.008 0.000 0.360 37 K C -0.421 176.169 176.600 -0.017 0.000 0.847 37 K CA 0.969 57.244 56.287 -0.020 0.000 1.065 37 K CB -1.204 31.291 32.500 -0.008 0.000 1.922 37 K HN -0.053 8.156 8.250 -0.070 0.000 0.376 38 G N 1.369 110.160 108.800 -0.015 0.000 2.245 38 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.116 38 G HA3 -0.279 3.674 3.960 -0.011 0.000 0.116 38 G C -1.952 172.939 174.900 -0.016 0.000 1.054 38 G CA -0.436 44.657 45.100 -0.011 0.000 0.728 38 G HN -0.105 8.178 8.290 -0.012 0.000 0.483 39 R N -0.266 120.222 120.500 -0.020 0.000 2.337 39 R HA 0.334 4.661 4.340 -0.022 0.000 0.319 39 R C -1.319 174.980 176.300 -0.003 0.000 0.954 39 R CA -1.463 54.623 56.100 -0.024 0.000 0.840 39 R CB 1.632 31.898 30.300 -0.056 0.000 1.164 39 R HN -0.458 7.863 8.270 -0.016 -0.060 0.472 40 V N 5.050 124.964 119.914 0.000 0.000 2.432 40 V HA 0.699 5.033 4.120 0.017 -0.204 0.275 40 V C -0.832 175.269 176.094 0.012 0.000 1.043 40 V CA -1.949 60.357 62.300 0.010 0.000 0.925 40 V CB 0.990 32.817 31.823 0.007 0.000 0.985 40 V HN 0.338 8.525 8.190 -0.004 0.000 0.466 41 I N 0.616 121.199 120.570 0.022 0.000 3.322 41 I HA 0.657 4.837 4.170 0.016 0.000 0.313 41 I C -1.997 174.134 176.117 0.023 0.000 1.129 41 I CA -2.225 59.090 61.300 0.024 0.000 0.963 41 I CB 4.543 42.565 38.000 0.036 0.000 1.273 41 I HN 0.883 9.004 8.210 0.028 0.106 0.473 42 R N 0.173 120.686 120.500 0.021 0.000 2.358 42 R HA 0.502 4.996 4.340 0.017 -0.144 0.309 42 R C -1.258 175.054 176.300 0.019 0.000 1.026 42 R CA -1.391 54.719 56.100 0.018 0.000 0.909 42 R CB 0.872 31.180 30.300 0.013 0.000 1.153 42 R HN 0.084 8.366 8.270 0.021 0.000 0.515 43 R N 3.812 124.323 120.500 0.020 0.000 2.428 43 R HA 0.227 4.579 4.340 0.019 0.000 0.294 43 R C -1.449 174.858 176.300 0.011 0.000 1.000 43 R CA -2.266 53.844 56.100 0.018 0.000 0.960 43 R CB 2.846 33.157 30.300 0.019 0.000 1.076 43 R HN 0.459 8.740 8.270 0.020 0.000 0.475 44 N N 3.374 122.079 118.700 0.009 0.000 2.408 44 N HA 0.218 5.082 4.740 0.006 -0.120 0.280 44 N C -1.915 173.597 175.510 0.004 0.000 1.002 44 N CA -0.865 52.188 53.050 0.006 0.000 0.907 44 N CB 1.228 39.718 38.487 0.006 0.000 1.161 44 N HN 0.256 8.642 8.380 0.010 0.000 0.488 45 V N 1.925 121.840 119.914 0.002 0.000 3.206 45 V HA 0.309 4.428 4.120 -0.000 0.000 0.305 45 V C -1.279 174.814 176.094 -0.000 0.000 1.257 45 V CA -2.102 60.198 62.300 0.000 0.000 1.057 45 V CB 4.627 36.449 31.823 -0.001 0.000 1.075 45 V HN 0.790 8.878 8.190 0.003 0.103 0.443 46 R N 1.055 121.555 120.500 -0.001 0.000 2.349 46 R HA 0.012 4.352 4.340 -0.000 0.000 0.299 46 R C 0.609 176.908 176.300 -0.001 0.000 1.027 46 R CA -0.485 55.615 56.100 -0.001 0.000 0.958 46 R CB 0.100 30.399 30.300 -0.002 0.000 1.047 46 R HN 0.401 8.670 8.270 -0.002 0.000 0.468 47 G N 5.552 114.352 108.800 -0.001 0.000 2.612 47 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.686 47 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.686 47 G C -2.850 172.050 174.900 -0.000 0.000 1.274 47 G CA -1.003 44.097 45.100 -0.001 0.000 0.849 47 G HN 0.140 8.430 8.290 -0.000 0.000 0.595 48 P HA 0.203 4.624 4.420 0.001 0.000 0.312 48 P C -1.338 175.962 177.300 0.000 0.000 1.307 48 P CA -0.828 62.272 63.100 0.000 0.000 0.738 48 P CB 0.840 32.540 31.700 0.000 0.000 1.422 49 V N -4.199 115.716 119.914 0.001 0.000 3.314 49 V HA 0.095 4.215 4.120 0.000 0.000 0.285 49 V C -2.144 173.951 176.094 0.002 0.000 1.630 49 V CA -0.528 61.773 62.300 0.001 0.000 1.054 49 V CB 1.973 33.797 31.823 0.002 0.000 1.191 49 V HN -0.056 8.135 8.190 0.001 0.000 0.472 50 R N 3.393 123.894 120.500 0.002 0.000 2.522 50 R HA 0.295 4.636 4.340 0.002 0.000 0.283 50 R C -1.289 175.013 176.300 0.003 0.000 1.074 50 R CA -1.334 54.767 56.100 0.002 0.000 0.925 50 R CB 2.577 32.878 30.300 0.001 0.000 1.205 50 R HN 0.389 8.660 8.270 0.002 0.000 0.436 51 V N 3.798 123.714 119.914 0.003 0.000 2.644 51 V HA -0.526 3.597 4.120 0.005 0.000 0.303 51 V C 0.841 176.937 176.094 0.004 0.000 1.058 51 V CA 1.872 64.175 62.300 0.004 0.000 1.228 51 V CB -1.113 30.713 31.823 0.004 0.000 0.861 51 V HN 0.529 8.721 8.190 0.003 0.000 0.484 52 G N 7.578 116.382 108.800 0.005 0.000 2.481 52 G HA2 -0.279 3.829 3.960 0.006 0.000 0.200 52 G HA3 -0.279 3.684 3.960 0.004 0.000 0.200 52 G C -0.405 174.498 174.900 0.005 0.000 1.012 52 G CA -0.556 44.548 45.100 0.005 0.000 0.676 52 G HN 0.079 8.373 8.290 0.006 0.000 0.488 53 D N 3.009 123.411 120.400 0.004 0.000 2.515 53 D HA -0.123 4.518 4.640 0.001 0.000 0.230 53 D C -0.984 175.319 176.300 0.004 0.000 1.181 53 D CA 2.444 56.445 54.000 0.002 0.000 0.875 53 D CB 1.519 42.320 40.800 0.002 0.000 1.213 53 D HN -0.138 8.179 8.370 0.004 0.055 0.478 54 I N 0.689 121.259 120.570 0.001 0.000 2.619 54 I HA 0.740 5.155 4.170 0.006 -0.242 0.292 54 I C -0.502 175.610 176.117 -0.008 0.000 1.100 54 I CA -1.496 59.804 61.300 0.001 0.000 1.043 54 I CB 3.317 41.319 38.000 0.002 0.000 1.239 54 I HN 0.117 8.326 8.210 -0.002 0.000 0.420 55 L N 4.928 126.143 121.223 -0.013 0.000 2.549 55 L HA 0.370 4.689 4.340 -0.035 0.000 0.259 55 L C -1.477 175.358 176.870 -0.059 0.000 0.934 55 L CA -0.310 54.511 54.840 -0.032 0.000 0.865 55 L CB 4.653 46.697 42.059 -0.026 0.000 1.352 55 L HN 0.389 8.616 8.230 -0.004 0.000 0.410 56 I N 1.661 122.170 120.570 -0.102 0.000 2.532 56 I HA 0.095 4.296 4.170 -0.224 -0.165 0.292 56 I C -0.350 175.605 176.117 -0.269 0.000 1.014 56 I CA -0.704 60.470 61.300 -0.209 0.000 1.340 56 I CB 0.668 38.549 38.000 -0.200 0.000 1.422 56 I HN 0.122 8.280 8.210 -0.087 0.000 0.528 57 L N 5.997 126.907 121.223 -0.522 0.000 2.371 57 L HA 0.243 4.461 4.340 -0.203 0.000 0.262 57 L C -0.677 175.902 176.870 -0.485 0.000 1.054 57 L CA -1.556 53.048 54.840 -0.393 0.000 0.924 57 L CB -2.010 39.968 42.059 -0.136 0.000 1.295 57 L HN -0.129 7.552 8.230 -0.915 0.000 0.441 58 R N 0.132 120.474 120.500 -0.264 0.000 2.189 58 R HA -0.217 3.996 4.340 -0.211 0.000 0.223 58 R C 0.363 176.634 176.300 -0.047 0.000 1.092 58 R CA 1.804 57.809 56.100 -0.159 0.000 0.989 58 R CB 0.303 30.544 30.300 -0.098 0.000 0.876 58 R HN 0.207 8.358 8.270 -0.198 0.000 0.457 59 E N -4.076 116.108 120.200 -0.026 0.000 2.926 59 E HA -0.068 4.315 4.350 0.056 0.000 0.232 59 E C -0.831 175.796 176.600 0.044 0.000 1.095 59 E CA 0.365 56.781 56.400 0.026 0.000 1.755 59 E CB 1.148 30.855 29.700 0.011 0.000 2.411 59 E HN -0.423 7.874 8.360 -0.055 0.030 1.046 60 T N -1.755 112.811 114.554 0.019 0.000 6.412 60 T HA -0.291 4.068 4.350 0.014 0.000 0.279 60 T C -1.150 173.564 174.700 0.024 0.000 2.177 60 T CA 0.809 62.927 62.100 0.030 0.000 3.599 60 T CB -0.207 68.704 68.868 0.072 0.000 1.259 60 T HN -0.021 8.214 8.240 -0.008 0.000 1.146 61 E N -2.760 117.451 120.200 0.019 0.000 8.480 61 E HA -0.354 4.004 4.350 0.014 0.000 0.161 61 E C -1.750 174.861 176.600 0.018 0.000 1.461 61 E CA 1.700 58.109 56.400 0.015 0.000 2.546 61 E CB 0.168 29.873 29.700 0.008 0.000 1.386 61 E HN -0.064 8.222 8.360 0.018 0.085 0.425 62 R N 0.203 120.711 120.500 0.013 0.000 4.109 62 R HA -0.015 4.334 4.340 0.015 0.000 0.101 62 R C -0.725 175.581 176.300 0.009 0.000 0.690 62 R CA 0.506 56.614 56.100 0.013 0.000 1.473 62 R CB 1.785 32.093 30.300 0.013 0.000 1.608 62 R HN 0.044 8.321 8.270 0.010 0.000 0.431 63 E N -0.171 120.034 120.200 0.008 0.000 2.807 63 E HA -0.158 4.195 4.350 0.005 0.000 0.169 63 E C -1.379 175.224 176.600 0.005 0.000 1.548 63 E CA -0.067 56.337 56.400 0.006 0.000 0.697 63 E CB -0.185 29.518 29.700 0.005 0.000 1.106 63 E HN 0.151 8.516 8.360 0.008 0.000 0.382 64 A N 3.130 125.953 122.820 0.005 0.000 3.293 64 A HA 0.148 4.471 4.320 0.005 0.000 0.282 64 A C 0.343 177.930 177.584 0.004 0.000 1.394 64 A CA -0.268 51.772 52.037 0.005 0.000 1.118 64 A CB -0.749 18.254 19.000 0.005 0.000 1.133 64 A HN 0.494 8.647 8.150 0.005 0.000 0.627 65 R N 0.486 120.988 120.500 0.003 0.000 2.103 65 R HA -0.257 4.085 4.340 0.003 0.000 0.234 65 R C -0.003 176.298 176.300 0.003 0.000 1.132 65 R CA 0.999 57.100 56.100 0.003 0.000 0.925 65 R CB 0.159 30.461 30.300 0.003 0.000 0.842 65 R HN -0.186 8.027 8.270 0.004 0.059 0.430 66 E N -2.518 117.684 120.200 0.003 0.000 2.313 66 E HA -0.201 4.151 4.350 0.002 0.000 0.190 66 E C -1.091 175.510 176.600 0.002 0.000 1.406 66 E CA -0.246 56.156 56.400 0.002 0.000 0.668 66 E CB -0.437 29.265 29.700 0.002 0.000 1.135 66 E HN 0.039 8.401 8.360 0.003 0.000 0.375 67 I N 0.362 120.933 120.570 0.002 0.000 3.085 67 I HA -0.255 3.916 4.170 0.002 0.000 0.302 67 I C 0.537 176.655 176.117 0.001 0.000 1.234 67 I CA 0.782 62.083 61.300 0.002 0.000 1.396 67 I CB 0.297 38.298 38.000 0.001 0.000 1.385 67 I HN -0.125 8.086 8.210 0.002 0.000 0.533 68 K N 9.589 129.990 120.400 0.001 0.000 2.147 68 K HA -0.292 4.029 4.320 0.001 0.000 0.205 68 K C 0.932 177.532 176.600 0.001 0.000 1.049 68 K CA 2.571 58.859 56.287 0.001 0.000 0.936 68 K CB -0.253 32.247 32.500 0.001 0.000 0.722 68 K HN 0.327 8.578 8.250 0.001 0.000 0.446 69 S N -2.021 113.679 115.700 0.001 0.000 2.401 69 S HA -0.224 4.247 4.470 0.001 0.000 0.236 69 S C 0.047 174.647 174.600 0.001 0.000 1.058 69 S CA 1.851 60.051 58.200 0.001 0.000 1.151 69 S CB -0.049 63.151 63.200 0.001 0.000 1.049 69 S HN -0.208 8.094 8.310 0.001 0.009 0.432 70 R N -0.830 119.671 120.500 0.001 0.000 2.557 70 R HA -0.269 4.071 4.340 0.001 0.000 0.289 70 R C -1.581 174.720 176.300 0.001 0.000 1.001 70 R CA 0.765 56.866 56.100 0.001 0.000 0.869 70 R CB -0.704 29.597 30.300 0.001 0.000 2.320 70 R HN -0.410 7.861 8.270 0.001 0.000 0.517 71 R N 0.000 120.501 120.500 0.001 0.000 0.000 71 R HA 0.000 4.340 4.340 0.001 0.000 0.000 71 R CA 0.000 56.100 56.100 0.001 0.000 0.000 71 R CB 0.000 30.300 30.300 0.001 0.000 0.000 71 R HN 0.000 8.271 8.270 0.001 0.000 0.000