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 2cra_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRKK RIPYSKGQLR ELEREYAANK FITKDKRRKI SAATSLSERQ DATA SEQUENCE ITIWFQNRRV KEKKSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.000 1 G C 0.000 174.899 174.900 -0.002 0.000 0.000 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.000 2 S N -0.331 115.367 115.700 -0.002 0.000 3.171 2 S HA 0.233 4.701 4.470 -0.003 0.000 0.258 2 S C 0.092 174.690 174.600 -0.002 0.000 1.083 2 S CA 0.041 58.239 58.200 -0.002 0.000 0.801 2 S CB 1.078 64.276 63.200 -0.002 0.000 0.831 2 S HN -0.022 8.287 8.310 -0.002 0.000 0.462 3 S N -0.384 115.315 115.700 -0.002 0.000 2.661 3 S HA 0.160 4.629 4.470 -0.002 0.000 0.285 3 S C 0.049 174.649 174.600 -0.001 0.000 1.138 3 S CA -0.423 57.776 58.200 -0.002 0.000 0.855 3 S CB 1.785 64.984 63.200 -0.002 0.000 1.136 3 S HN -0.572 7.737 8.310 -0.002 0.000 0.484 4 G N 1.490 110.289 108.800 -0.001 0.000 2.147 4 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.244 4 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.244 4 G C -0.917 173.982 174.900 -0.001 0.000 1.005 4 G CA 0.070 45.169 45.100 -0.001 0.000 0.713 4 G HN 0.258 8.547 8.290 -0.001 0.000 0.515 5 S N -0.545 115.154 115.700 -0.001 0.000 2.449 5 S HA 0.198 4.667 4.470 -0.001 0.000 0.310 5 S C 1.072 175.672 174.600 -0.001 0.000 1.096 5 S CA -1.756 56.443 58.200 -0.001 0.000 1.095 5 S CB 0.913 64.112 63.200 -0.002 0.000 1.007 5 S HN -0.543 7.736 8.310 -0.002 0.030 0.474 6 S N 6.014 121.714 115.700 -0.001 0.000 2.387 6 S HA -0.132 4.338 4.470 -0.001 0.000 0.230 6 S C 0.807 175.406 174.600 -0.001 0.000 1.035 6 S CA 0.747 58.947 58.200 -0.001 0.000 1.014 6 S CB 0.341 63.540 63.200 -0.001 0.000 0.836 6 S HN 0.667 8.976 8.310 -0.001 0.000 0.466 7 G N 1.347 110.146 108.800 -0.002 0.000 2.237 7 G HA2 -0.132 3.826 3.960 -0.002 0.000 0.234 7 G HA3 -0.132 3.826 3.960 -0.002 0.000 0.234 7 G C -1.132 173.767 174.900 -0.002 0.000 1.842 7 G CA -0.448 44.651 45.100 -0.002 0.000 1.208 7 G HN -0.595 7.683 8.290 -0.001 0.012 0.644 8 R N 1.636 122.135 120.500 -0.002 0.000 2.696 8 R HA 0.195 4.534 4.340 -0.001 0.000 0.355 8 R C -0.580 175.719 176.300 -0.002 0.000 1.138 8 R CA -0.454 55.645 56.100 -0.001 0.000 1.059 8 R CB 0.415 30.715 30.300 -0.000 0.000 1.380 8 R HN 0.172 8.441 8.270 -0.002 0.000 0.578 9 K N -1.072 119.326 120.400 -0.004 0.000 2.258 9 K HA 0.172 4.489 4.320 -0.007 0.000 0.236 9 K C -0.541 176.055 176.600 -0.008 0.000 1.008 9 K CA -0.773 55.510 56.287 -0.006 0.000 0.869 9 K CB 0.867 33.363 32.500 -0.007 0.000 1.171 9 K HN -0.624 7.544 8.250 -0.004 0.080 0.447 10 K N -2.084 118.309 120.400 -0.012 0.000 3.069 10 K HA -0.364 3.942 4.320 -0.023 0.000 0.267 10 K C -0.529 176.063 176.600 -0.014 0.000 1.082 10 K CA 0.532 56.808 56.287 -0.017 0.000 0.782 10 K CB -1.694 30.797 32.500 -0.015 0.000 1.230 10 K HN 0.433 8.675 8.250 -0.013 0.000 0.488 11 R N -2.372 118.122 120.500 -0.010 0.000 3.064 11 R HA -0.161 4.180 4.340 0.002 0.000 0.280 11 R C -0.062 176.238 176.300 -0.001 0.000 1.182 11 R CA -0.466 55.633 56.100 -0.001 0.000 1.155 11 R CB 0.561 30.863 30.300 0.004 0.000 1.112 11 R HN -0.146 8.098 8.270 -0.010 0.019 0.564 12 I N 1.777 122.359 120.570 0.020 0.000 2.845 12 I HA -0.143 4.053 4.170 0.043 0.000 0.296 12 I C -0.711 175.415 176.117 0.016 0.000 1.216 12 I CA -1.536 59.791 61.300 0.045 0.000 1.438 12 I CB -1.776 36.279 38.000 0.092 0.000 1.342 12 I HN 0.163 8.387 8.210 0.024 0.000 0.577 13 P HA 0.017 4.335 4.420 -0.170 0.000 0.312 13 P C -1.925 175.300 177.300 -0.125 0.000 1.308 13 P CA -0.654 62.306 63.100 -0.233 0.000 0.743 13 P CB 0.838 32.198 31.700 -0.567 0.000 1.364 14 Y N -7.444 112.849 120.300 -0.011 0.000 2.630 14 Y HA -0.375 4.339 4.550 -0.070 -0.206 0.041 14 Y C -0.048 175.820 175.900 -0.053 0.000 1.819 14 Y CA 0.146 58.210 58.100 -0.061 0.000 1.325 14 Y CB -2.242 36.141 38.460 -0.130 0.000 1.976 14 Y HN -0.025 7.967 8.280 -0.480 0.000 0.273 15 S N 2.321 118.063 115.700 0.070 0.000 2.608 15 S HA 0.104 4.591 4.470 0.028 0.000 0.261 15 S C 1.265 175.875 174.600 0.018 0.000 1.314 15 S CA 0.479 58.697 58.200 0.031 0.000 0.992 15 S CB 1.402 64.608 63.200 0.011 0.000 0.935 15 S HN 0.406 9.169 8.310 0.063 -0.415 0.564 16 K N 1.413 121.818 120.400 0.009 0.000 2.152 16 K HA -0.293 4.027 4.320 -0.000 0.000 0.206 16 K C 2.325 178.913 176.600 -0.020 0.000 1.048 16 K CA 2.822 59.108 56.287 -0.002 0.000 0.933 16 K CB -0.470 32.032 32.500 0.003 0.000 0.721 16 K HN 0.513 8.769 8.250 0.011 0.000 0.447 17 G N -2.756 106.034 108.800 -0.016 0.000 2.448 17 G HA2 -0.148 3.798 3.960 -0.023 0.000 0.218 17 G HA3 -0.148 3.803 3.960 -0.016 0.000 0.218 17 G C 0.828 175.703 174.900 -0.042 0.000 1.135 17 G CA 1.219 46.305 45.100 -0.023 0.000 0.784 17 G HN 0.204 8.471 8.290 -0.008 0.018 0.543 18 Q N 1.346 121.119 119.800 -0.045 0.000 2.061 18 Q HA -0.192 4.106 4.340 -0.071 0.000 0.195 18 Q C 2.185 178.066 176.000 -0.198 0.000 0.967 18 Q CA 2.599 58.354 55.803 -0.080 0.000 0.829 18 Q CB 0.308 29.040 28.738 -0.010 0.000 0.900 18 Q HN -0.578 7.536 8.270 -0.024 0.141 0.450 19 L N -1.655 119.436 121.223 -0.220 0.000 2.265 19 L HA -0.329 3.577 4.340 -0.722 0.000 0.215 19 L C 1.630 178.346 176.870 -0.256 0.000 1.117 19 L CA 2.767 57.378 54.840 -0.382 0.000 0.782 19 L CB -0.751 41.173 42.059 -0.224 0.000 0.914 19 L HN 0.410 8.569 8.230 -0.118 0.000 0.441 20 R N -0.677 119.742 120.500 -0.135 0.000 2.105 20 R HA -0.392 3.915 4.340 -0.054 0.000 0.239 20 R C 1.956 178.212 176.300 -0.074 0.000 1.135 20 R CA 3.490 59.544 56.100 -0.076 0.000 0.967 20 R CB -0.343 29.931 30.300 -0.043 0.000 0.861 20 R HN -0.344 7.819 8.270 -0.112 0.040 0.442 21 E N -1.459 118.683 120.200 -0.097 0.000 2.122 21 E HA -0.128 4.208 4.350 -0.023 0.000 0.190 21 E C 2.265 178.834 176.600 -0.053 0.000 0.977 21 E CA 1.643 58.008 56.400 -0.057 0.000 0.820 21 E CB -0.373 29.296 29.700 -0.051 0.000 0.770 21 E HN -0.673 7.605 8.360 -0.120 0.010 0.462 22 L N -0.052 121.048 121.223 -0.206 0.000 2.005 22 L HA -0.458 3.944 4.340 0.104 0.000 0.207 22 L C 2.087 178.854 176.870 -0.173 0.000 1.072 22 L CA 4.085 58.759 54.840 -0.278 0.000 0.744 22 L CB -0.342 41.065 42.059 -1.088 0.000 0.895 22 L HN -0.645 7.330 8.230 -0.298 0.077 0.433 23 E N -1.673 118.413 120.200 -0.190 0.000 2.070 23 E HA -0.458 4.073 4.350 0.301 0.000 0.197 23 E C 2.601 179.279 176.600 0.129 0.000 1.004 23 E CA 3.474 59.936 56.400 0.104 0.000 0.805 23 E CB -0.545 29.209 29.700 0.090 0.000 0.744 23 E HN 0.301 8.352 8.360 -0.332 0.110 0.451 24 R N -1.287 119.255 120.500 0.070 0.000 2.080 24 R HA -0.356 4.024 4.340 0.067 0.000 0.236 24 R C 2.771 179.144 176.300 0.121 0.000 1.137 24 R CA 3.387 59.532 56.100 0.076 0.000 0.943 24 R CB -0.075 30.252 30.300 0.045 0.000 0.846 24 R HN -0.813 7.469 8.270 0.020 0.000 0.431 25 E N -1.686 118.624 120.200 0.183 0.000 2.118 25 E HA -0.268 4.192 4.350 0.183 0.000 0.195 25 E C 2.382 179.209 176.600 0.378 0.000 0.992 25 E CA 2.707 59.276 56.400 0.283 0.000 0.804 25 E CB -0.560 29.374 29.700 0.390 0.000 0.741 25 E HN -0.370 8.085 8.360 0.158 0.000 0.458 26 Y N 1.509 121.915 120.300 0.177 0.000 2.114 26 Y HA -0.256 4.609 4.550 0.216 -0.186 0.284 26 Y C 1.454 177.370 175.900 0.026 0.000 1.143 26 Y CA 2.977 61.069 58.100 -0.014 0.000 1.135 26 Y CB -0.022 38.212 38.460 -0.375 0.000 0.980 26 Y HN 0.056 8.443 8.280 0.327 0.090 0.499 27 A N -3.002 119.790 122.820 -0.048 0.000 1.986 27 A HA -0.312 3.847 4.320 -0.268 0.000 0.220 27 A C 1.260 178.777 177.584 -0.112 0.000 1.171 27 A CA 2.418 54.377 52.037 -0.131 0.000 0.640 27 A CB -0.506 18.489 19.000 -0.008 0.000 0.811 27 A HN -0.114 8.114 8.150 0.129 0.000 0.451 28 A N -3.269 119.536 122.820 -0.025 0.000 1.970 28 A HA -0.007 4.305 4.320 -0.013 0.000 0.216 28 A C -0.551 177.032 177.584 -0.002 0.000 1.170 28 A CA 1.042 53.079 52.037 0.001 0.000 0.645 28 A CB 0.852 19.878 19.000 0.044 0.000 0.816 28 A HN -0.373 7.665 8.150 0.031 0.131 0.447 29 N N -5.914 112.793 118.700 0.013 0.000 2.554 29 N HA 0.090 4.836 4.740 0.010 0.000 0.271 29 N C -1.396 174.158 175.510 0.074 0.000 1.081 29 N CA -0.776 52.306 53.050 0.052 0.000 0.994 29 N CB 2.114 40.675 38.487 0.123 0.000 1.641 29 N HN -0.457 7.838 8.380 0.036 0.106 0.511 30 K N -0.326 120.057 120.400 -0.029 0.000 2.209 30 K HA -0.185 3.962 4.320 -0.287 0.000 0.204 30 K C -1.138 175.403 176.600 -0.099 0.000 1.048 30 K CA 1.782 57.998 56.287 -0.119 0.000 0.940 30 K CB 0.008 32.426 32.500 -0.136 0.000 0.729 30 K HN 0.437 8.687 8.250 -0.000 0.000 0.451 31 F N -4.678 115.425 119.950 0.254 0.000 2.547 31 F HA 0.135 4.816 4.527 0.256 0.000 0.316 31 F C -0.651 175.189 175.800 0.066 0.000 1.121 31 F CA -1.940 56.170 58.000 0.182 0.000 0.911 31 F CB 2.865 41.927 39.000 0.104 0.000 1.179 31 F HN -0.783 7.733 8.300 0.412 0.031 0.443 32 I N -1.004 119.603 120.570 0.062 0.000 3.501 32 I HA 0.344 4.527 4.170 0.022 0.000 0.297 32 I C -1.436 174.675 176.117 -0.011 0.000 1.199 32 I CA -1.911 59.360 61.300 -0.049 0.000 0.987 32 I CB 1.596 39.424 38.000 -0.287 0.000 1.365 32 I HN -0.014 8.174 8.210 -0.036 0.000 0.574 33 T N -1.324 113.212 114.554 -0.030 0.000 2.910 33 T HA 0.319 4.668 4.350 -0.002 0.000 0.287 33 T C 0.302 174.982 174.700 -0.032 0.000 1.050 33 T CA -2.193 59.898 62.100 -0.015 0.000 1.011 33 T CB 2.469 71.336 68.868 -0.002 0.000 1.195 33 T HN -0.165 8.049 8.240 -0.044 0.000 0.540 34 K N 0.764 121.152 120.400 -0.019 0.000 2.160 34 K HA -0.311 3.994 4.320 -0.025 0.000 0.206 34 K C 1.774 178.360 176.600 -0.023 0.000 1.047 34 K CA 3.997 60.272 56.287 -0.020 0.000 0.930 34 K CB -0.108 32.385 32.500 -0.011 0.000 0.720 34 K HN 0.465 8.708 8.250 -0.011 0.000 0.450 35 D N -1.407 118.982 120.400 -0.019 0.000 2.077 35 D HA -0.256 4.376 4.640 -0.014 0.000 0.197 35 D C 1.919 178.204 176.300 -0.024 0.000 0.983 35 D CA 3.922 57.912 54.000 -0.016 0.000 0.841 35 D CB 0.058 40.852 40.800 -0.010 0.000 0.992 35 D HN -0.468 7.871 8.370 -0.015 0.022 0.450 36 K N -0.888 119.494 120.400 -0.030 0.000 2.044 36 K HA -0.289 4.017 4.320 -0.024 0.000 0.210 36 K C 2.154 178.715 176.600 -0.065 0.000 1.049 36 K CA 2.498 58.761 56.287 -0.039 0.000 0.927 36 K CB -0.498 31.977 32.500 -0.042 0.000 0.713 36 K HN -0.252 7.983 8.250 -0.025 0.000 0.443 37 R N -2.339 118.107 120.500 -0.090 0.000 2.117 37 R HA -0.385 3.863 4.340 -0.152 0.000 0.243 37 R C 2.562 178.826 176.300 -0.060 0.000 1.143 37 R CA 3.509 59.545 56.100 -0.106 0.000 0.968 37 R CB -0.273 29.967 30.300 -0.100 0.000 0.863 37 R HN 0.314 8.533 8.270 -0.085 0.000 0.444 38 R N -2.102 118.375 120.500 -0.040 0.000 2.075 38 R HA -0.347 3.981 4.340 -0.021 0.000 0.232 38 R C 2.340 178.627 176.300 -0.021 0.000 1.126 38 R CA 3.446 59.532 56.100 -0.024 0.000 0.963 38 R CB -0.200 30.090 30.300 -0.017 0.000 0.858 38 R HN -0.475 7.658 8.270 -0.039 0.113 0.435 39 K N -0.460 119.926 120.400 -0.023 0.000 2.002 39 K HA -0.271 4.041 4.320 -0.012 0.000 0.209 39 K C 2.506 179.095 176.600 -0.019 0.000 1.048 39 K CA 2.613 58.891 56.287 -0.017 0.000 0.930 39 K CB -0.321 32.171 32.500 -0.013 0.000 0.714 39 K HN -0.538 7.610 8.250 -0.026 0.086 0.438 40 I N -1.635 118.919 120.570 -0.027 0.000 2.248 40 I HA -0.492 3.665 4.170 -0.022 0.000 0.248 40 I C 1.693 177.794 176.117 -0.027 0.000 1.107 40 I CA 4.168 65.451 61.300 -0.029 0.000 1.373 40 I CB -0.499 37.476 38.000 -0.041 0.000 1.055 40 I HN 0.276 8.465 8.210 -0.035 0.000 0.418 41 S N -0.721 114.965 115.700 -0.024 0.000 2.442 41 S HA -0.313 4.235 4.470 -0.009 -0.083 0.236 41 S C 0.891 175.487 174.600 -0.007 0.000 1.007 41 S CA 2.993 61.185 58.200 -0.012 0.000 0.965 41 S CB -0.308 62.887 63.200 -0.009 0.000 0.773 41 S HN -0.396 7.884 8.310 -0.029 0.013 0.504 42 A N -0.259 122.556 122.820 -0.010 0.000 2.021 42 A HA 0.005 4.322 4.320 -0.004 0.000 0.216 42 A C 0.948 178.527 177.584 -0.008 0.000 1.163 42 A CA 1.942 53.975 52.037 -0.007 0.000 0.676 42 A CB -0.590 18.405 19.000 -0.007 0.000 0.818 42 A HN -0.108 7.863 8.150 -0.013 0.171 0.453 43 A N -1.175 121.638 122.820 -0.011 0.000 1.884 43 A HA -0.179 4.135 4.320 -0.010 0.000 0.212 43 A C 1.965 179.540 177.584 -0.015 0.000 1.265 43 A CA 2.353 54.383 52.037 -0.013 0.000 0.626 43 A CB 0.351 19.342 19.000 -0.015 0.000 0.943 43 A HN -0.708 7.315 8.150 -0.014 0.118 0.466 44 T N -3.588 110.953 114.554 -0.022 0.000 3.072 44 T HA -0.233 4.103 4.350 -0.023 0.000 0.266 44 T C 0.518 175.217 174.700 -0.000 0.000 1.127 44 T CA 1.712 63.799 62.100 -0.022 0.000 1.107 44 T CB 0.250 69.089 68.868 -0.048 0.000 0.910 44 T HN 0.188 8.413 8.240 -0.026 0.000 0.513 45 S N -2.770 112.930 115.700 0.000 0.000 3.561 45 S HA -0.321 4.303 4.470 0.005 -0.151 0.318 45 S C -0.443 174.170 174.600 0.021 0.000 1.181 45 S CA 1.497 59.702 58.200 0.008 0.000 0.916 45 S CB -1.585 61.619 63.200 0.006 0.000 0.966 45 S HN -0.183 8.060 8.310 -0.006 0.063 0.550 46 L N -2.380 118.860 121.223 0.027 0.000 2.400 46 L HA 0.247 4.627 4.340 0.067 0.000 0.264 46 L C -0.342 176.553 176.870 0.042 0.000 1.061 46 L CA -1.606 53.268 54.840 0.056 0.000 0.799 46 L CB 2.587 44.696 42.059 0.083 0.000 1.240 46 L HN -0.855 7.350 8.230 0.012 0.032 0.461 47 S N -1.375 114.360 115.700 0.059 0.000 2.586 47 S HA 0.038 4.526 4.470 0.029 0.000 0.274 47 S C 1.205 175.828 174.600 0.039 0.000 1.281 47 S CA -0.741 57.485 58.200 0.044 0.000 1.035 47 S CB 1.177 64.407 63.200 0.050 0.000 0.962 47 S HN 0.233 8.596 8.310 0.087 0.000 0.512 48 E N 5.025 125.238 120.200 0.021 0.000 2.171 48 E HA -0.414 3.932 4.350 -0.007 0.000 0.197 48 E C 2.037 178.651 176.600 0.024 0.000 0.997 48 E CA 3.537 59.942 56.400 0.009 0.000 0.810 48 E CB -0.083 29.619 29.700 0.003 0.000 0.738 48 E HN 0.698 9.069 8.360 0.018 0.000 0.467 49 R N -0.685 119.841 120.500 0.044 0.000 2.062 49 R HA -0.192 4.181 4.340 0.055 0.000 0.226 49 R C 1.912 178.271 176.300 0.097 0.000 1.125 49 R CA 3.101 59.237 56.100 0.062 0.000 0.966 49 R CB -0.863 29.472 30.300 0.058 0.000 0.861 49 R HN 0.032 8.300 8.270 0.042 0.028 0.433 50 Q N -1.343 118.528 119.800 0.118 0.000 2.045 50 Q HA -0.345 4.129 4.340 0.222 0.000 0.206 50 Q C 2.647 178.759 176.000 0.188 0.000 0.991 50 Q CA 3.828 59.750 55.803 0.198 0.000 0.851 50 Q CB -0.386 28.497 28.738 0.242 0.000 0.911 50 Q HN 0.077 8.405 8.270 0.097 0.000 0.418 51 I N -1.367 119.266 120.570 0.105 0.000 2.208 51 I HA -0.504 3.682 4.170 0.027 0.000 0.245 51 I C 1.930 178.167 176.117 0.199 0.000 1.097 51 I CA 3.965 65.316 61.300 0.084 0.000 1.363 51 I CB -0.381 37.612 38.000 -0.010 0.000 1.051 51 I HN 0.120 8.379 8.210 0.083 0.000 0.413 52 T N 2.594 117.215 114.554 0.111 0.000 2.674 52 T HA -0.408 3.990 4.350 0.080 0.000 0.265 52 T C 2.076 176.891 174.700 0.193 0.000 1.039 52 T CA 5.238 67.410 62.100 0.120 0.000 1.150 52 T CB -0.189 68.723 68.868 0.073 0.000 0.864 52 T HN -0.865 7.344 8.240 0.072 0.075 0.427 53 I N 0.799 121.473 120.570 0.174 0.000 2.248 53 I HA -0.539 3.700 4.170 0.115 0.000 0.248 53 I C 1.426 177.639 176.117 0.161 0.000 1.107 53 I CA 4.099 65.493 61.300 0.156 0.000 1.373 53 I CB -0.493 37.607 38.000 0.167 0.000 1.055 53 I HN 0.036 8.341 8.210 0.158 0.000 0.418 54 W N 0.306 121.616 121.300 0.018 0.000 2.379 54 W HA -0.408 4.200 4.660 -0.088 0.000 0.307 54 W C 1.756 178.191 176.519 -0.141 0.000 1.200 54 W CA 4.490 61.776 57.345 -0.099 0.000 1.297 54 W CB 0.303 29.586 29.460 -0.295 0.000 1.140 54 W HN -0.429 7.869 8.180 0.358 0.097 0.507 55 F N -1.691 118.296 119.950 0.062 0.000 2.216 55 F HA -0.488 3.866 4.527 -0.289 0.000 0.300 55 F C 2.489 178.095 175.800 -0.324 0.000 1.085 55 F CA 4.178 62.095 58.000 -0.139 0.000 1.326 55 F CB -0.142 38.874 39.000 0.027 0.000 1.027 55 F HN -0.199 8.435 8.300 0.677 0.072 0.497 56 Q N -1.669 118.118 119.800 -0.021 0.000 2.020 56 Q HA -0.381 3.919 4.340 -0.068 0.000 0.198 56 Q C 2.423 178.320 176.000 -0.172 0.000 0.974 56 Q CA 3.274 59.041 55.803 -0.061 0.000 0.829 56 Q CB -0.397 28.365 28.738 0.040 0.000 0.894 56 Q HN 0.273 8.493 8.270 0.092 0.105 0.433 57 N N -0.147 118.420 118.700 -0.223 0.000 2.272 57 N HA -0.310 4.327 4.740 -0.172 0.000 0.185 57 N C 2.723 177.982 175.510 -0.418 0.000 1.014 57 N CA 3.023 55.910 53.050 -0.272 0.000 0.870 57 N CB -0.253 38.073 38.487 -0.267 0.000 0.975 57 N HN -0.257 8.018 8.380 -0.176 0.000 0.433 58 R N -0.631 119.459 120.500 -0.683 0.000 2.075 58 R HA -0.206 3.665 4.340 -0.783 0.000 0.232 58 R C 2.812 178.832 176.300 -0.467 0.000 1.126 58 R CA 2.294 57.881 56.100 -0.856 0.000 0.963 58 R CB -0.135 29.188 30.300 -1.629 0.000 0.858 58 R HN -0.337 7.373 8.270 -0.738 0.117 0.435 59 R N -0.638 119.673 120.500 -0.315 0.000 2.057 59 R HA -0.159 4.173 4.340 -0.014 0.000 0.224 59 R C 2.425 178.687 176.300 -0.064 0.000 1.136 59 R CA 2.415 58.456 56.100 -0.098 0.000 0.968 59 R CB -0.039 30.213 30.300 -0.081 0.000 0.863 59 R HN -0.540 7.413 8.270 -0.372 0.093 0.433 60 V N -0.002 119.870 119.914 -0.071 0.000 2.546 60 V HA -0.493 3.628 4.120 0.002 0.000 0.254 60 V C 1.757 177.817 176.094 -0.057 0.000 1.076 60 V CA 4.126 66.404 62.300 -0.037 0.000 1.087 60 V CB -0.745 31.058 31.823 -0.033 0.000 0.674 60 V HN 0.425 8.556 8.190 -0.098 0.000 0.470 61 K N -0.208 120.128 120.400 -0.105 0.000 2.160 61 K HA -0.392 3.875 4.320 -0.088 0.000 0.206 61 K C 0.248 176.810 176.600 -0.062 0.000 1.047 61 K CA 3.036 59.262 56.287 -0.101 0.000 0.930 61 K CB -0.069 32.337 32.500 -0.157 0.000 0.720 61 K HN -0.423 7.702 8.250 -0.153 0.033 0.450 62 E N -6.441 113.731 120.200 -0.046 0.000 2.585 62 E HA 0.191 4.527 4.350 -0.023 0.000 0.206 62 E C 0.435 177.033 176.600 -0.003 0.000 1.007 62 E CA -0.297 56.091 56.400 -0.021 0.000 1.028 62 E CB -0.745 28.948 29.700 -0.011 0.000 1.087 62 E HN -0.258 7.927 8.360 -0.052 0.143 0.455 63 K N -1.240 119.157 120.400 -0.004 0.000 2.380 63 K HA 0.121 4.450 4.320 0.016 0.000 0.200 63 K C 0.541 177.144 176.600 0.004 0.000 1.201 63 K CA 0.511 56.804 56.287 0.010 0.000 0.916 63 K CB 1.917 34.431 32.500 0.023 0.000 1.187 63 K HN 0.318 8.375 8.250 -0.016 0.183 0.498 64 K N 1.331 121.728 120.400 -0.004 0.000 2.102 64 K HA 0.141 4.462 4.320 0.000 0.000 0.244 64 K C -0.058 176.538 176.600 -0.007 0.000 1.021 64 K CA -0.686 55.599 56.287 -0.004 0.000 0.913 64 K CB 0.571 33.066 32.500 -0.008 0.000 1.062 64 K HN -0.523 7.721 8.250 -0.010 0.000 0.485 65 S N 0.257 115.953 115.700 -0.005 0.000 2.498 65 S HA -0.071 4.396 4.470 -0.005 0.000 0.314 65 S C -0.330 174.265 174.600 -0.009 0.000 1.141 65 S CA 0.152 58.349 58.200 -0.006 0.000 1.087 65 S CB -0.374 62.823 63.200 -0.004 0.000 1.178 65 S HN 0.167 8.475 8.310 -0.004 0.000 0.533 66 G N 5.921 114.714 108.800 -0.012 0.000 3.250 66 G HA2 0.034 3.986 3.960 -0.012 0.000 0.235 66 G HA3 0.034 3.984 3.960 -0.015 0.000 0.235 66 G C -1.725 173.164 174.900 -0.019 0.000 3.899 66 G CA -0.186 44.906 45.100 -0.014 0.000 0.435 66 G HN -0.433 7.850 8.290 -0.011 0.000 0.310 67 P HA 0.108 4.513 4.420 -0.025 0.000 0.217 67 P C -0.730 176.557 177.300 -0.022 0.000 1.151 67 P CA 0.466 63.554 63.100 -0.020 0.000 0.828 67 P CB 0.864 32.556 31.700 -0.015 0.000 0.788 68 S N -1.590 114.099 115.700 -0.017 0.000 2.384 68 S HA 0.253 4.711 4.470 -0.019 0.000 0.227 68 S C -1.091 173.500 174.600 -0.015 0.000 1.257 68 S CA -0.597 57.594 58.200 -0.016 0.000 1.249 68 S CB -0.114 63.079 63.200 -0.012 0.000 1.018 68 S HN -0.201 8.101 8.310 -0.015 0.000 0.478 69 S N 1.167 116.856 115.700 -0.019 0.000 2.498 69 S HA 0.233 4.695 4.470 -0.013 0.000 0.317 69 S C -0.862 173.727 174.600 -0.019 0.000 1.090 69 S CA -0.293 57.897 58.200 -0.016 0.000 1.089 69 S CB 1.448 64.639 63.200 -0.016 0.000 0.997 69 S HN -0.547 7.696 8.310 -0.023 0.054 0.470 70 G N 0.000 108.791 108.800 -0.014 0.000 5.446 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.951 3.960 -0.016 0.000 0.244 70 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 70 G HN 0.000 8.283 8.290 -0.012 0.000 0.925