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 1f9q_1_A DATA FIRST_RESID 7 DATA SEQUENCE DLQcLcVKTT SQVRPRHITS LEVIKAGPHc PTAQLIATLK NGRKIcLDLQ DATA SEQUENCE APLYKKIIKK LLES 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 7 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 7 D C 0.000 176.314 176.300 0.023 0.000 2.045 7 D CA 0.000 54.011 54.000 0.017 0.000 0.868 7 D CB 0.000 40.808 40.800 0.013 0.000 0.688 8 L N 1.785 123.031 121.223 0.039 0.000 2.330 8 L HA 0.625 4.965 4.340 0.000 0.000 0.271 8 L C 0.097 177.006 176.870 0.064 0.000 1.013 8 L CA -0.435 54.438 54.840 0.053 0.000 0.816 8 L CB 1.648 43.750 42.059 0.071 0.000 1.287 8 L HN 0.014 8.244 8.230 -0.000 0.000 0.435 9 Q N 0.027 119.863 119.800 0.059 0.000 2.668 9 Q HA 0.583 4.923 4.340 0.000 0.000 0.298 9 Q C -1.156 174.881 176.000 0.062 0.000 1.071 9 Q CA -0.939 54.890 55.803 0.043 0.000 0.789 9 Q CB 1.192 29.942 28.738 0.020 0.000 1.497 9 Q HN 0.491 8.761 8.270 -0.000 0.000 0.460 10 c N 1.081 119.700 118.600 0.031 0.000 2.657 10 c HA 0.093 4.663 4.570 0.000 0.000 0.420 10 c C 2.008 176.121 174.090 0.038 0.000 1.323 10 c CA -0.285 56.068 56.329 0.039 0.000 1.894 10 c CB -0.822 41.690 42.510 0.003 0.000 2.681 10 c HN 0.762 8.992 8.230 -0.000 0.000 0.613 11 L N 1.494 122.744 121.223 0.046 0.000 2.095 11 L HA -0.009 4.331 4.340 0.000 0.000 0.204 11 L C 1.133 178.012 176.870 0.015 0.000 1.080 11 L CA 1.114 55.971 54.840 0.027 0.000 0.759 11 L CB -0.192 41.882 42.059 0.025 0.000 0.914 11 L HN 0.707 8.937 8.230 -0.000 0.000 0.439 12 c N 0.198 118.805 118.600 0.012 0.000 2.415 12 c HA 0.185 4.755 4.570 0.000 0.000 0.369 12 c C 1.720 175.810 174.090 -0.000 0.000 1.279 12 c CA -0.865 55.466 56.329 0.003 0.000 1.886 12 c CB 0.742 43.251 42.510 -0.002 0.000 2.468 12 c HN 0.360 8.590 8.230 -0.000 0.000 0.553 13 V N 0.681 120.595 119.914 -0.001 0.000 3.621 13 V HA 0.284 4.404 4.120 0.000 0.000 0.263 13 V C 0.303 176.395 176.094 -0.004 0.000 1.272 13 V CA 0.470 62.768 62.300 -0.003 0.000 1.080 13 V CB -0.863 30.959 31.823 -0.001 0.000 0.816 13 V HN 0.974 9.164 8.190 -0.000 0.000 0.451 14 K N 0.281 120.679 120.400 -0.004 0.000 2.685 14 K HA 0.526 4.846 4.320 0.000 0.000 0.290 14 K C -0.975 175.623 176.600 -0.003 0.000 1.018 14 K CA 0.017 56.302 56.287 -0.004 0.000 0.860 14 K CB 1.475 33.973 32.500 -0.003 0.000 1.498 14 K HN 0.238 8.488 8.250 -0.000 0.000 0.390 15 T N -1.555 112.998 114.554 -0.002 0.000 2.942 15 T HA 0.611 4.962 4.350 0.000 0.000 0.289 15 T C -0.137 174.564 174.700 0.002 0.000 1.044 15 T CA -0.462 61.638 62.100 -0.000 0.000 1.023 15 T CB 1.634 70.502 68.868 -0.000 0.000 1.123 15 T HN 0.776 9.016 8.240 -0.000 0.000 0.512 16 T N -1.436 113.121 114.554 0.004 0.000 2.918 16 T HA 0.598 4.948 4.350 0.000 0.000 0.286 16 T C 0.851 175.555 174.700 0.008 0.000 1.026 16 T CA -0.140 61.962 62.100 0.002 0.000 1.031 16 T CB 1.653 70.520 68.868 -0.003 0.000 1.046 16 T HN 0.892 9.132 8.240 -0.000 0.000 0.479 17 S N 0.761 116.464 115.700 0.005 0.000 2.549 17 S HA 0.184 4.654 4.470 0.000 0.000 0.225 17 S C 0.597 175.196 174.600 -0.001 0.000 1.039 17 S CA -0.455 57.751 58.200 0.009 0.000 0.942 17 S CB 0.013 63.219 63.200 0.011 0.000 0.881 17 S HN 0.638 8.948 8.310 -0.000 0.000 0.503 18 Q N 2.133 121.926 119.800 -0.011 0.000 2.681 18 Q HA 0.518 4.859 4.340 0.000 0.000 0.222 18 Q C -1.133 174.841 176.000 -0.044 0.000 1.258 18 Q CA 0.022 55.810 55.803 -0.024 0.000 1.014 18 Q CB 0.871 29.593 28.738 -0.026 0.000 1.384 18 Q HN 0.375 8.645 8.270 -0.000 0.000 0.570 19 V N 2.512 122.402 119.914 -0.041 0.000 2.888 19 V HA 0.451 4.571 4.120 0.000 0.000 0.309 19 V C -1.126 174.938 176.094 -0.051 0.000 1.114 19 V CA -0.905 61.356 62.300 -0.065 0.000 0.940 19 V CB 2.121 33.928 31.823 -0.027 0.000 1.021 19 V HN 0.474 8.664 8.190 -0.000 0.000 0.426 20 R N 6.034 126.474 120.500 -0.099 0.000 2.210 20 R HA 0.290 4.630 4.340 0.000 0.000 0.338 20 R C -2.009 174.357 176.300 0.110 0.000 1.062 20 R CA -1.951 54.159 56.100 0.016 0.000 0.902 20 R CB 0.957 31.297 30.300 0.067 0.000 1.050 20 R HN 0.552 8.822 8.270 -0.000 0.000 0.461 21 P HA -0.214 4.206 4.420 -0.000 0.000 0.218 21 P C 0.685 178.037 177.300 0.086 0.000 1.147 21 P CA 1.436 64.578 63.100 0.070 0.000 0.827 21 P CB 0.249 31.976 31.700 0.044 0.000 0.778 22 R N -2.881 117.688 120.500 0.115 0.000 2.310 22 R HA 0.053 4.393 4.340 0.000 0.000 0.202 22 R C 1.218 177.543 176.300 0.041 0.000 0.933 22 R CA 1.054 57.194 56.100 0.068 0.000 1.054 22 R CB -1.609 28.713 30.300 0.038 0.000 0.985 22 R HN 0.262 8.532 8.270 -0.000 0.000 0.489 23 H N -0.006 119.070 119.070 0.008 0.000 2.592 23 H HA 0.361 4.917 4.556 0.000 0.000 0.265 23 H C -0.097 175.237 175.328 0.009 0.000 0.955 23 H CA -0.090 55.963 56.048 0.008 0.000 1.175 23 H CB 0.391 30.158 29.762 0.008 0.000 1.433 23 H HN 0.089 8.369 8.280 -0.000 0.000 0.537 24 I N 1.860 122.501 120.570 0.119 0.000 2.379 24 I HA 0.013 4.183 4.170 0.000 0.000 0.290 24 I C 1.119 177.262 176.117 0.042 0.000 1.063 24 I CA 0.046 61.389 61.300 0.073 0.000 1.351 24 I CB 1.390 39.429 38.000 0.065 0.000 1.410 24 I HN 0.244 8.454 8.210 -0.000 0.000 0.505 25 T N 0.277 114.850 114.554 0.033 0.000 3.044 25 T HA 0.103 4.454 4.350 0.000 0.000 0.250 25 T C 0.589 175.300 174.700 0.019 0.000 1.081 25 T CA -0.183 61.928 62.100 0.018 0.000 1.040 25 T CB 0.295 69.170 68.868 0.012 0.000 0.962 25 T HN 0.479 8.719 8.240 -0.000 0.000 0.506 26 S N -0.174 115.541 115.700 0.024 0.000 2.535 26 S HA 0.655 5.125 4.470 0.000 0.000 0.272 26 S C -2.301 172.314 174.600 0.025 0.000 1.149 26 S CA -0.856 57.357 58.200 0.021 0.000 0.888 26 S CB 1.650 64.859 63.200 0.015 0.000 1.110 26 S HN 0.365 8.675 8.310 -0.000 0.000 0.463 27 L N 3.222 124.460 121.223 0.025 0.000 2.410 27 L HA 0.686 5.026 4.340 0.000 0.000 0.270 27 L C -0.770 176.111 176.870 0.018 0.000 0.983 27 L CA -0.080 54.777 54.840 0.027 0.000 0.822 27 L CB 1.913 43.998 42.059 0.043 0.000 1.285 27 L HN 0.823 9.053 8.230 -0.000 0.000 0.409 28 E N 3.750 123.956 120.200 0.010 0.000 2.155 28 E HA 0.482 4.832 4.350 0.000 0.000 0.264 28 E C -1.597 175.000 176.600 -0.006 0.000 0.886 28 E CA -0.686 55.715 56.400 0.002 0.000 0.752 28 E CB 1.529 31.227 29.700 -0.003 0.000 1.133 28 E HN 0.499 8.859 8.360 -0.000 0.000 0.414 29 V N 6.979 126.890 119.914 -0.005 0.000 2.353 29 V HA 0.286 4.406 4.120 0.000 0.000 0.264 29 V C 0.146 176.234 176.094 -0.011 0.000 1.049 29 V CA -0.314 61.977 62.300 -0.015 0.000 0.896 29 V CB 0.408 32.229 31.823 -0.004 0.000 1.025 29 V HN 0.620 8.810 8.190 -0.000 0.000 0.475 30 I N 4.855 125.420 120.570 -0.008 0.000 2.330 30 I HA 0.390 4.561 4.170 0.000 0.000 0.289 30 I C 0.397 176.545 176.117 0.051 0.000 1.001 30 I CA -0.546 60.762 61.300 0.013 0.000 1.193 30 I CB 1.326 39.337 38.000 0.020 0.000 1.345 30 I HN 0.508 8.718 8.210 -0.000 0.000 0.461 31 K N 4.897 125.331 120.400 0.057 0.000 2.382 31 K HA 0.430 4.750 4.320 0.000 0.000 0.275 31 K C 0.186 176.882 176.600 0.161 0.000 1.009 31 K CA -0.352 55.980 56.287 0.076 0.000 0.970 31 K CB 0.892 33.425 32.500 0.056 0.000 0.934 31 K HN 0.748 8.998 8.250 -0.000 0.000 0.479 32 A N 2.437 125.297 122.820 0.067 0.000 2.507 32 A HA 0.458 4.778 4.320 0.000 0.000 0.235 32 A C 0.494 178.086 177.584 0.013 0.000 1.070 32 A CA 0.690 52.713 52.037 -0.022 0.000 0.768 32 A CB 0.193 19.160 19.000 -0.056 0.000 1.011 32 A HN 0.927 9.077 8.150 -0.000 0.000 0.502 33 G N -0.283 108.390 108.800 -0.211 0.000 2.428 33 G HA2 0.471 4.432 3.960 0.000 0.000 0.305 33 G HA3 0.471 4.432 3.960 0.000 0.000 0.305 33 G C -2.641 172.145 174.900 -0.191 0.000 1.260 33 G CA 0.114 45.182 45.100 -0.054 0.000 0.853 33 G HN 0.291 8.581 8.290 -0.000 0.000 0.480 34 P HA -0.029 4.391 4.420 -0.000 0.000 0.218 34 P C 1.346 178.615 177.300 -0.050 0.000 1.148 34 P CA 1.878 64.971 63.100 -0.012 0.000 0.822 34 P CB -0.171 31.562 31.700 0.055 0.000 0.784 35 H N -3.167 115.899 119.070 -0.008 0.000 2.395 35 H HA 0.127 4.683 4.556 0.000 0.000 0.299 35 H C 0.303 175.625 175.328 -0.010 0.000 1.070 35 H CA 0.287 56.330 56.048 -0.008 0.000 1.356 35 H CB -0.716 29.041 29.762 -0.009 0.000 1.401 35 H HN 0.072 8.352 8.280 -0.000 0.000 0.524 36 c N 1.606 119.748 118.600 -0.764 0.000 2.871 36 c HA 0.231 4.802 4.570 0.000 0.000 0.378 36 c C -1.886 171.969 174.090 -0.390 0.000 1.052 36 c CA -1.440 54.641 56.329 -0.413 0.000 1.250 36 c CB 1.674 44.037 42.510 -0.245 0.000 1.689 36 c HN 0.326 8.556 8.230 -0.000 0.000 0.506 37 P HA 0.047 4.467 4.420 -0.000 0.000 0.234 37 P C 0.392 177.628 177.300 -0.106 0.000 1.167 37 P CA 1.109 64.127 63.100 -0.138 0.000 0.763 37 P CB 0.245 31.892 31.700 -0.088 0.000 0.835 38 T N -1.108 113.381 114.554 -0.108 0.000 2.907 38 T HA 0.631 4.981 4.350 0.000 0.000 0.292 38 T C -0.480 174.185 174.700 -0.057 0.000 1.043 38 T CA -0.695 61.364 62.100 -0.069 0.000 1.003 38 T CB 1.476 70.311 68.868 -0.054 0.000 1.084 38 T HN -0.002 8.238 8.240 -0.000 0.000 0.483 39 A N 2.952 125.747 122.820 -0.043 0.000 2.366 39 A HA 0.629 4.949 4.320 0.000 0.000 0.250 39 A C -0.198 177.362 177.584 -0.039 0.000 1.099 39 A CA -0.086 51.934 52.037 -0.028 0.000 0.794 39 A CB 0.193 19.164 19.000 -0.049 0.000 1.056 39 A HN 0.850 9.000 8.150 -0.000 0.000 0.499 40 Q N -0.843 118.938 119.800 -0.031 0.000 2.379 40 Q HA 0.597 4.937 4.340 0.000 0.000 0.278 40 Q C -1.811 174.152 176.000 -0.062 0.000 1.068 40 Q CA -0.507 55.272 55.803 -0.041 0.000 0.816 40 Q CB 2.222 30.961 28.738 0.001 0.000 1.387 40 Q HN 0.565 8.835 8.270 -0.000 0.000 0.413 41 L N 2.897 124.075 121.223 -0.076 0.000 2.353 41 L HA 0.489 4.829 4.340 0.000 0.000 0.270 41 L C -1.154 175.699 176.870 -0.028 0.000 1.003 41 L CA -0.511 54.285 54.840 -0.072 0.000 0.862 41 L CB 0.905 42.884 42.059 -0.133 0.000 1.221 41 L HN 0.484 8.714 8.230 -0.000 0.000 0.430 42 I N 3.119 123.682 120.570 -0.012 0.000 2.312 42 I HA 0.502 4.672 4.170 0.000 0.000 0.290 42 I C 0.450 176.573 176.117 0.009 0.000 1.008 42 I CA 0.083 61.383 61.300 -0.000 0.000 1.226 42 I CB 1.669 39.669 38.000 -0.000 0.000 1.371 42 I HN 0.517 8.727 8.210 -0.000 0.000 0.468 43 A N 4.604 127.434 122.820 0.016 0.000 2.304 43 A HA 0.806 5.126 4.320 0.000 0.000 0.323 43 A C -0.044 177.554 177.584 0.024 0.000 1.195 43 A CA -0.454 51.598 52.037 0.025 0.000 0.826 43 A CB 0.589 19.611 19.000 0.036 0.000 1.184 43 A HN 0.595 8.745 8.150 -0.000 0.000 0.496 44 T N 2.634 117.203 114.554 0.025 0.000 2.875 44 T HA 0.545 4.895 4.350 0.000 0.000 0.284 44 T C -0.234 174.488 174.700 0.036 0.000 0.995 44 T CA -0.117 61.998 62.100 0.025 0.000 1.060 44 T CB 0.670 69.549 68.868 0.019 0.000 0.967 44 T HN 0.370 8.610 8.240 -0.000 0.000 0.476 45 L N 2.313 123.561 121.223 0.041 0.000 2.358 45 L HA 0.483 4.823 4.340 0.000 0.000 0.268 45 L C 1.579 178.481 176.870 0.053 0.000 1.032 45 L CA -0.381 54.497 54.840 0.064 0.000 0.805 45 L CB 0.666 42.772 42.059 0.077 0.000 1.253 45 L HN 0.572 8.802 8.230 -0.000 0.000 0.452 46 K N 0.441 120.876 120.400 0.060 0.000 2.189 46 K HA -0.256 4.064 4.320 0.000 0.000 0.207 46 K C 1.148 177.763 176.600 0.026 0.000 1.046 46 K CA 2.146 58.449 56.287 0.026 0.000 0.928 46 K CB -0.319 32.179 32.500 -0.004 0.000 0.720 46 K HN 0.728 8.978 8.250 -0.000 0.000 0.458 47 N N -1.146 117.578 118.700 0.040 0.000 2.422 47 N HA 0.035 4.775 4.740 0.000 0.000 0.181 47 N C 0.993 176.517 175.510 0.023 0.000 1.080 47 N CA 0.801 53.869 53.050 0.030 0.000 0.893 47 N CB 0.717 39.226 38.487 0.036 0.000 0.973 47 N HN 0.229 8.609 8.380 -0.000 0.000 0.456 48 G N -0.382 108.432 108.800 0.024 0.000 2.184 48 G HA2 -0.272 3.688 3.960 0.000 0.000 0.206 48 G HA3 -0.272 3.688 3.960 0.000 0.000 0.206 48 G C -0.144 174.767 174.900 0.018 0.000 0.995 48 G CA -0.139 44.972 45.100 0.018 0.000 0.651 48 G HN 0.584 8.874 8.290 -0.000 0.000 0.511 49 R N 1.068 121.581 120.500 0.022 0.000 2.389 49 R HA 0.539 4.879 4.340 0.000 0.000 0.295 49 R C -0.183 176.128 176.300 0.018 0.000 1.075 49 R CA -0.130 55.980 56.100 0.018 0.000 1.005 49 R CB 0.315 30.626 30.300 0.019 0.000 0.987 49 R HN 0.188 8.458 8.270 -0.000 0.000 0.452 50 K N 5.741 126.149 120.400 0.013 0.000 2.182 50 K HA 0.425 4.745 4.320 0.000 0.000 0.262 50 K C -0.367 176.238 176.600 0.009 0.000 0.957 50 K CA -0.676 55.618 56.287 0.012 0.000 0.842 50 K CB 1.536 34.041 32.500 0.009 0.000 1.099 50 K HN 0.584 8.834 8.250 -0.000 0.000 0.438 51 I N -2.231 118.345 120.570 0.010 0.000 3.095 51 I HA 0.544 4.714 4.170 0.000 0.000 0.310 51 I C -0.958 175.163 176.117 0.006 0.000 1.196 51 I CA -1.041 60.263 61.300 0.007 0.000 0.985 51 I CB 1.925 39.928 38.000 0.006 0.000 1.250 51 I HN 0.460 8.670 8.210 -0.000 0.000 0.446 52 c N 3.110 121.711 118.600 0.003 0.000 2.391 52 c HA 0.729 5.299 4.570 0.000 0.000 0.339 52 c C 0.085 174.176 174.090 0.001 0.000 1.205 52 c CA -0.517 55.811 56.329 -0.002 0.000 1.937 52 c CB 1.123 43.629 42.510 -0.006 0.000 2.341 52 c HN 0.549 8.779 8.230 -0.000 0.000 0.516 53 L N 1.786 123.006 121.223 -0.005 0.000 2.334 53 L HA 0.414 4.754 4.340 0.000 0.000 0.273 53 L C 0.007 176.872 176.870 -0.009 0.000 1.013 53 L CA -0.319 54.528 54.840 0.011 0.000 0.816 53 L CB 0.976 43.062 42.059 0.045 0.000 1.278 53 L HN 0.622 8.852 8.230 -0.000 0.000 0.431 54 D N 1.683 122.098 120.400 0.025 0.000 2.371 54 D HA 0.079 4.719 4.640 0.000 0.000 0.256 54 D C 0.535 176.851 176.300 0.028 0.000 1.193 54 D CA -0.134 53.879 54.000 0.022 0.000 0.881 54 D CB 1.570 42.396 40.800 0.044 0.000 1.143 54 D HN 0.276 8.646 8.370 -0.000 0.000 0.473 55 L N 3.561 124.750 121.223 -0.057 0.000 2.552 55 L HA -0.087 4.253 4.340 0.000 0.000 0.227 55 L C 2.291 179.214 176.870 0.088 0.000 1.146 55 L CA 0.735 55.488 54.840 -0.146 0.000 0.858 55 L CB -0.309 41.632 42.059 -0.197 0.000 0.969 55 L HN 0.388 8.618 8.230 -0.000 0.000 0.451 56 Q N 0.131 119.988 119.800 0.094 0.000 2.084 56 Q HA 0.219 4.559 4.340 0.000 0.000 0.194 56 Q C 1.251 177.331 176.000 0.133 0.000 0.969 56 Q CA 0.824 56.688 55.803 0.102 0.000 0.829 56 Q CB -0.630 28.140 28.738 0.053 0.000 0.904 56 Q HN 0.372 8.642 8.270 -0.000 0.000 0.464 57 A N 2.816 125.707 122.820 0.119 0.000 2.555 57 A HA 0.112 4.432 4.320 0.000 0.000 0.233 57 A C -1.504 176.142 177.584 0.103 0.000 1.060 57 A CA -0.670 51.423 52.037 0.093 0.000 0.759 57 A CB -0.191 18.856 19.000 0.078 0.000 0.995 57 A HN 0.054 8.204 8.150 -0.000 0.000 0.506 58 P HA -0.041 4.379 4.420 -0.000 0.000 0.233 58 P C 1.412 178.621 177.300 -0.152 0.000 1.167 58 P CA -0.002 63.034 63.100 -0.107 0.000 0.770 58 P CB 0.090 31.743 31.700 -0.078 0.000 0.837 59 L N 0.610 121.814 121.223 -0.032 0.000 1.997 59 L HA -0.243 4.097 4.340 0.000 0.000 0.216 59 L C 2.404 179.267 176.870 -0.011 0.000 1.074 59 L CA 2.070 56.906 54.840 -0.007 0.000 0.763 59 L CB -1.703 40.385 42.059 0.048 0.000 0.890 59 L HN 0.109 8.339 8.230 -0.000 0.000 0.434 60 Y N -0.545 119.759 120.300 0.006 0.000 2.207 60 Y HA -0.212 4.338 4.550 0.000 0.000 0.287 60 Y C 2.164 178.069 175.900 0.008 0.000 1.156 60 Y CA 1.731 59.836 58.100 0.008 0.000 1.182 60 Y CB -1.020 37.445 38.460 0.008 0.000 0.979 60 Y HN 0.180 8.460 8.280 -0.000 0.000 0.521 61 K N 0.757 120.645 120.400 -0.852 0.000 2.147 61 K HA -0.170 4.150 4.320 0.000 0.000 0.205 61 K C 2.136 178.607 176.600 -0.215 0.000 1.049 61 K CA 1.690 57.628 56.287 -0.582 0.000 0.936 61 K CB -0.183 31.946 32.500 -0.619 0.000 0.722 61 K HN 0.395 8.645 8.250 -0.000 0.000 0.446 62 K N 1.453 121.756 120.400 -0.163 0.000 2.001 62 K HA -0.080 4.240 4.320 0.000 0.000 0.208 62 K C 2.033 178.617 176.600 -0.027 0.000 1.048 62 K CA 1.108 57.350 56.287 -0.074 0.000 0.932 62 K CB -0.032 32.436 32.500 -0.054 0.000 0.715 62 K HN 0.019 8.269 8.250 -0.000 0.000 0.437 63 I N 1.185 121.756 120.570 0.001 0.000 2.264 63 I HA -0.302 3.868 4.170 0.000 0.000 0.248 63 I C 2.212 178.351 176.117 0.038 0.000 1.111 63 I CA 1.095 62.416 61.300 0.034 0.000 1.382 63 I CB -0.250 37.789 38.000 0.066 0.000 1.060 63 I HN 0.226 8.436 8.210 -0.000 0.000 0.418 64 I N 1.394 121.991 120.570 0.044 0.000 2.090 64 I HA -0.325 3.845 4.170 0.000 0.000 0.236 64 I C 2.729 178.860 176.117 0.023 0.000 1.064 64 I CA 1.716 63.046 61.300 0.050 0.000 1.324 64 I CB -0.560 37.483 38.000 0.072 0.000 1.044 64 I HN 0.292 8.502 8.210 -0.000 0.000 0.399 65 K N 1.657 122.059 120.400 0.003 0.000 2.152 65 K HA -0.263 4.057 4.320 0.000 0.000 0.206 65 K C 2.064 178.665 176.600 0.001 0.000 1.048 65 K CA 1.774 58.060 56.287 -0.003 0.000 0.933 65 K CB -0.413 32.077 32.500 -0.017 0.000 0.721 65 K HN 0.277 8.527 8.250 -0.000 0.000 0.447 66 K N 0.457 120.859 120.400 0.004 0.000 2.217 66 K HA -0.063 4.257 4.320 0.000 0.000 0.202 66 K C 1.963 178.569 176.600 0.011 0.000 1.051 66 K CA 0.398 56.689 56.287 0.007 0.000 0.952 66 K CB 0.074 32.580 32.500 0.010 0.000 0.736 66 K HN 0.104 8.354 8.250 -0.000 0.000 0.453 67 L N 0.969 122.202 121.223 0.016 0.000 2.127 67 L HA 0.021 4.361 4.340 0.000 0.000 0.203 67 L C 1.837 178.715 176.870 0.014 0.000 1.080 67 L CA 1.293 56.144 54.840 0.018 0.000 0.768 67 L CB -0.196 41.879 42.059 0.026 0.000 0.924 67 L HN 0.155 8.385 8.230 -0.000 0.000 0.444 68 L N -0.884 120.347 121.223 0.014 0.000 2.109 68 L HA -0.137 4.203 4.340 0.000 0.000 0.207 68 L C 1.737 178.611 176.870 0.007 0.000 1.086 68 L CA 0.907 55.754 54.840 0.011 0.000 0.760 68 L CB -0.434 41.632 42.059 0.012 0.000 0.910 68 L HN 0.263 8.493 8.230 -0.000 0.000 0.437 69 E N -0.028 120.175 120.200 0.005 0.000 2.438 69 E HA 0.029 4.380 4.350 0.000 0.000 0.192 69 E C 0.578 177.180 176.600 0.002 0.000 1.110 69 E CA 0.188 56.589 56.400 0.003 0.000 0.893 69 E CB 0.062 29.763 29.700 0.001 0.000 0.990 69 E HN 0.356 8.716 8.360 -0.000 0.000 0.490 70 S N 0.000 115.702 115.700 0.003 0.000 2.498 70 S HA 0.000 4.470 4.470 0.000 0.000 0.327 70 S CA 0.000 58.201 58.200 0.002 0.000 1.107 70 S CB 0.000 63.200 63.200 0.000 0.000 0.593 70 S HN 0.000 8.310 8.310 -0.000 0.000 0.517