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 2hcc_1_A DATA FIRST_RESID 1 DATA SEQUENCE HFAADccTSY ISQSIPcSLM KSYFETSSEc SKPGVIFLTK KGRQVcAKPS DATA SEQUENCE GPGVQDcMKK LKPYSI 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 H HA 0.000 4.571 4.556 0.024 0.000 0.296 1 H C 0.000 175.437 175.328 0.181 0.000 0.993 1 H CA 0.000 56.121 56.048 0.122 0.000 1.023 1 H CB 0.000 29.810 29.762 0.081 0.000 1.292 2 F N -1.394 118.554 119.950 -0.003 0.000 2.922 2 F HA 0.534 5.024 4.527 -0.061 0.000 0.345 2 F C -1.755 174.006 175.800 -0.065 0.000 1.209 2 F CA -0.725 57.245 58.000 -0.050 0.000 1.018 2 F CB 0.923 39.894 39.000 -0.049 0.000 1.472 2 F HN -0.285 7.987 8.300 -0.047 0.000 0.521 3 A N 0.181 122.929 122.820 -0.120 0.000 2.525 3 A HA 0.186 4.221 4.320 -0.475 0.000 0.291 3 A C -1.946 175.641 177.584 0.005 0.000 1.268 3 A CA -0.984 50.914 52.037 -0.231 0.000 0.712 3 A CB 1.108 20.042 19.000 -0.111 0.000 1.320 3 A HN -0.054 8.256 8.150 0.266 0.000 0.456 4 A N 0.533 123.342 122.820 -0.019 0.000 2.520 4 A HA -0.091 4.284 4.320 0.091 0.000 0.245 4 A C -0.833 176.813 177.584 0.103 0.000 1.072 4 A CA 0.420 52.494 52.037 0.062 0.000 0.761 4 A CB 0.045 19.065 19.000 0.033 0.000 1.004 4 A HN 0.042 8.149 8.150 -0.071 0.000 0.499 5 D N 1.290 121.776 120.400 0.142 0.000 2.294 5 D HA 0.168 4.890 4.640 0.136 0.000 0.250 5 D C -1.317 175.112 176.300 0.215 0.000 1.058 5 D CA -0.029 54.078 54.000 0.178 0.000 0.950 5 D CB 2.793 43.712 40.800 0.198 0.000 1.158 5 D HN 0.114 8.565 8.370 0.136 0.000 0.453 6 c N -2.251 116.451 118.600 0.170 0.000 3.086 6 c HA 0.255 4.911 4.570 0.144 0.000 0.311 6 c C -0.917 173.220 174.090 0.078 0.000 1.260 6 c CA -0.764 55.638 56.329 0.122 0.000 1.426 6 c CB 3.196 45.752 42.510 0.075 0.000 1.826 6 c HN 0.119 8.438 8.230 0.149 0.000 0.474 7 c N 3.345 121.965 118.600 0.033 0.000 2.388 7 c HA 0.245 4.803 4.570 -0.020 0.000 0.362 7 c C 1.001 175.004 174.090 -0.145 0.000 1.266 7 c CA 0.007 56.301 56.329 -0.058 0.000 2.028 7 c CB 0.557 43.016 42.510 -0.086 0.000 2.440 7 c HN 0.681 8.941 8.230 0.050 0.000 0.547 8 T N 3.744 118.211 114.554 -0.146 0.000 3.044 8 T HA 0.106 4.382 4.350 -0.123 0.000 0.250 8 T C -0.841 173.719 174.700 -0.233 0.000 1.081 8 T CA 0.283 62.296 62.100 -0.145 0.000 1.040 8 T CB 0.280 69.104 68.868 -0.073 0.000 0.962 8 T HN 0.557 8.732 8.240 -0.110 0.000 0.506 9 S N -0.739 114.756 115.700 -0.342 0.000 2.578 9 S HA 0.066 4.254 4.470 -0.469 0.000 0.285 9 S C -1.703 172.654 174.600 -0.405 0.000 1.126 9 S CA -0.415 57.557 58.200 -0.380 0.000 0.878 9 S CB 1.334 64.444 63.200 -0.150 0.000 1.091 9 S HN -0.716 7.362 8.310 -0.318 0.041 0.450 10 Y N -0.070 120.240 120.300 0.016 0.000 2.326 10 Y HA 0.003 4.619 4.550 0.023 -0.052 0.324 10 Y C 1.002 176.907 175.900 0.008 0.000 1.291 10 Y CA -0.862 57.247 58.100 0.015 0.000 1.348 10 Y CB 1.049 39.516 38.460 0.012 0.000 1.294 10 Y HN -0.133 7.996 8.280 -0.252 0.000 0.525 11 I N -1.494 119.180 120.570 0.173 0.000 3.292 11 I HA -0.076 4.128 4.170 0.057 0.000 0.279 11 I C -0.042 176.115 176.117 0.067 0.000 1.268 11 I CA 0.055 61.402 61.300 0.079 0.000 1.342 11 I CB 0.620 38.645 38.000 0.041 0.000 1.366 11 I HN 0.028 8.365 8.210 0.211 0.000 0.615 12 S N 0.788 116.509 115.700 0.035 0.000 2.556 12 S HA -0.114 4.379 4.470 0.039 0.000 0.216 12 S C -0.644 173.963 174.600 0.011 0.000 0.970 12 S CA 0.482 58.698 58.200 0.027 0.000 0.912 12 S CB 0.395 63.606 63.200 0.018 0.000 0.790 12 S HN 0.209 8.534 8.310 0.025 0.000 0.504 13 Q N -0.411 119.390 119.800 0.001 0.000 2.893 13 Q HA 0.203 4.535 4.340 -0.014 0.000 0.331 13 Q C -1.924 174.055 176.000 -0.034 0.000 0.893 13 Q CA -1.581 54.213 55.803 -0.016 0.000 0.783 13 Q CB 1.853 30.580 28.738 -0.017 0.000 1.440 13 Q HN -0.681 7.530 8.270 0.004 0.061 0.508 14 S N -0.791 114.882 115.700 -0.046 0.000 2.558 14 S HA -0.141 4.285 4.470 -0.074 0.000 0.287 14 S C 0.621 175.160 174.600 -0.102 0.000 1.321 14 S CA 0.219 58.376 58.200 -0.071 0.000 1.048 14 S CB 0.393 63.554 63.200 -0.065 0.000 0.844 14 S HN -0.126 8.161 8.310 -0.038 0.000 0.512 15 I N 1.387 121.862 120.570 -0.159 0.000 2.634 15 I HA 0.081 4.127 4.170 -0.207 0.000 0.284 15 I C 0.075 176.052 176.117 -0.233 0.000 1.124 15 I CA -1.798 59.349 61.300 -0.254 0.000 1.417 15 I CB -0.897 36.828 38.000 -0.458 0.000 1.396 15 I HN 0.415 8.530 8.210 -0.158 0.000 0.571 16 P HA 0.303 4.659 4.420 -0.107 0.000 0.220 16 P C -0.081 177.122 177.300 -0.162 0.000 1.806 16 P CA -0.715 62.301 63.100 -0.139 0.000 0.976 16 P CB -2.131 29.518 31.700 -0.085 0.000 1.952 17 c N 1.780 120.257 118.600 -0.206 0.000 2.419 17 c HA -0.232 4.226 4.570 -0.186 0.000 0.283 17 c C 1.927 175.985 174.090 -0.053 0.000 1.373 17 c CA 2.027 58.260 56.329 -0.159 0.000 1.781 17 c CB -1.211 41.202 42.510 -0.162 0.000 1.886 17 c HN -0.021 8.008 8.230 -0.218 0.070 0.520 18 S N -0.562 115.108 115.700 -0.050 0.000 2.595 18 S HA -0.137 4.327 4.470 -0.009 0.000 0.235 18 S C 0.095 174.693 174.600 -0.003 0.000 0.974 18 S CA 1.874 60.063 58.200 -0.019 0.000 0.942 18 S CB -0.383 62.803 63.200 -0.024 0.000 0.766 18 S HN 0.186 8.415 8.310 -0.070 0.038 0.536 19 L N -1.036 120.187 121.223 -0.000 0.000 3.520 19 L HA 0.199 4.552 4.340 0.022 0.000 0.323 19 L C -2.014 174.884 176.870 0.046 0.000 1.246 19 L CA -0.310 54.541 54.840 0.019 0.000 1.085 19 L CB 1.912 43.976 42.059 0.008 0.000 1.477 19 L HN -0.602 7.517 8.230 -0.016 0.101 0.624 20 M N -1.165 118.475 119.600 0.066 0.000 2.209 20 M HA 0.152 4.793 4.480 0.133 -0.081 0.355 20 M C -0.132 176.255 176.300 0.145 0.000 1.171 20 M CA -0.763 54.619 55.300 0.137 0.000 1.069 20 M CB 0.194 32.927 32.600 0.221 0.000 1.622 20 M HN -0.817 7.388 8.290 0.045 0.111 0.459 21 K N 2.311 122.792 120.400 0.136 0.000 2.284 21 K HA 0.003 4.383 4.320 0.101 0.000 0.198 21 K C 0.101 176.783 176.600 0.137 0.000 1.048 21 K CA 0.767 57.121 56.287 0.112 0.000 0.987 21 K CB 1.098 33.643 32.500 0.076 0.000 0.800 21 K HN 0.460 8.790 8.250 0.133 0.000 0.486 22 S N -1.752 114.050 115.700 0.170 0.000 2.688 22 S HA 0.277 4.856 4.470 0.182 0.000 0.275 22 S C -2.421 172.304 174.600 0.208 0.000 1.175 22 S CA -0.840 57.449 58.200 0.148 0.000 0.818 22 S CB 2.262 65.482 63.200 0.033 0.000 1.157 22 S HN -0.559 7.863 8.310 0.186 0.000 0.482 23 Y N -3.486 116.805 120.300 -0.016 0.000 2.581 23 Y HA 0.445 4.934 4.550 -0.305 -0.121 0.337 23 Y C -2.350 173.475 175.900 -0.126 0.000 1.108 23 Y CA -1.732 56.205 58.100 -0.270 0.000 1.033 23 Y CB 3.583 41.690 38.460 -0.588 0.000 1.318 23 Y HN -0.122 7.939 8.280 -0.366 0.000 0.459 24 F N -1.733 118.085 119.950 -0.220 0.000 2.608 24 F HA 0.495 4.845 4.527 -0.294 0.000 0.309 24 F C -2.462 173.304 175.800 -0.056 0.000 1.103 24 F CA -1.707 56.181 58.000 -0.187 0.000 0.954 24 F CB 3.516 42.417 39.000 -0.165 0.000 1.267 24 F HN 0.173 8.142 8.300 -0.552 0.000 0.444 25 E N 2.278 122.552 120.200 0.124 0.000 2.266 25 E HA 0.036 4.308 4.350 -0.129 0.000 0.277 25 E C -0.481 176.278 176.600 0.265 0.000 1.018 25 E CA -1.258 55.173 56.400 0.053 0.000 0.840 25 E CB 1.345 31.093 29.700 0.079 0.000 1.082 25 E HN 0.098 8.573 8.360 0.192 0.000 0.395 26 T N 1.391 116.056 114.554 0.184 0.000 2.753 26 T HA 0.082 4.703 4.350 0.452 0.000 0.309 26 T C 0.387 175.190 174.700 0.171 0.000 1.043 26 T CA -0.486 61.779 62.100 0.274 0.000 0.964 26 T CB 0.940 69.925 68.868 0.195 0.000 1.206 26 T HN 0.061 8.337 8.240 0.059 0.000 0.528 27 S N -0.071 115.710 115.700 0.136 0.000 2.541 27 S HA 0.183 4.703 4.470 0.083 0.000 0.283 27 S C 0.928 175.568 174.600 0.067 0.000 1.196 27 S CA -0.241 58.011 58.200 0.087 0.000 1.062 27 S CB 1.132 64.373 63.200 0.068 0.000 1.009 27 S HN -0.052 8.345 8.310 0.146 0.000 0.502 28 S N 3.083 118.814 115.700 0.052 0.000 2.595 28 S HA -0.238 4.260 4.470 0.047 0.000 0.235 28 S C 0.566 175.187 174.600 0.034 0.000 0.974 28 S CA 1.354 59.580 58.200 0.042 0.000 0.942 28 S CB 0.092 63.312 63.200 0.033 0.000 0.766 28 S HN 0.586 8.925 8.310 0.049 0.000 0.536 29 E N -0.564 119.655 120.200 0.033 0.000 2.208 29 E HA -0.078 4.284 4.350 0.019 0.000 0.193 29 E C -0.012 176.603 176.600 0.026 0.000 0.988 29 E CA 0.558 56.972 56.400 0.023 0.000 0.828 29 E CB 0.250 29.961 29.700 0.017 0.000 0.763 29 E HN -0.217 8.079 8.360 0.037 0.086 0.478 30 c N 0.319 118.940 118.600 0.035 0.000 2.652 30 c HA 0.037 4.623 4.570 0.028 0.000 0.412 30 c C 0.787 174.896 174.090 0.032 0.000 1.294 30 c CA 0.458 56.807 56.329 0.035 0.000 2.127 30 c CB 0.128 42.667 42.510 0.048 0.000 2.691 30 c HN -0.499 7.728 8.230 0.044 0.029 0.615 31 S N 1.407 117.123 115.700 0.026 0.000 2.500 31 S HA -0.217 4.267 4.470 0.023 0.000 0.239 31 S C -1.205 173.415 174.600 0.033 0.000 0.989 31 S CA 1.995 60.210 58.200 0.024 0.000 0.951 31 S CB -0.141 63.069 63.200 0.017 0.000 0.759 31 S HN 0.409 8.732 8.310 0.022 0.000 0.523 32 K N -3.011 117.413 120.400 0.041 0.000 2.619 32 K HA 0.354 4.714 4.320 0.067 0.000 0.251 32 K C -3.033 173.614 176.600 0.080 0.000 0.987 32 K CA -2.771 53.552 56.287 0.061 0.000 0.844 32 K CB 0.992 33.520 32.500 0.047 0.000 1.237 32 K HN -0.488 7.711 8.250 0.038 0.074 0.447 33 P HA 0.295 4.770 4.420 0.091 0.000 0.293 33 P C -1.050 176.345 177.300 0.158 0.000 1.298 33 P CA -0.736 62.425 63.100 0.102 0.000 0.757 33 P CB 0.976 32.722 31.700 0.078 0.000 1.262 34 G N -4.465 104.416 108.800 0.135 0.000 2.368 34 G HA2 -0.076 4.010 3.960 0.210 0.000 0.303 34 G HA3 -0.076 4.071 3.960 0.311 0.000 0.303 34 G C -3.154 171.764 174.900 0.030 0.000 1.590 34 G CA 0.124 45.343 45.100 0.197 0.000 0.938 34 G HN -0.586 7.758 8.290 0.090 0.000 0.675 35 V N 1.547 121.444 119.914 -0.027 0.000 2.417 35 V HA 0.796 4.795 4.120 -0.420 -0.131 0.291 35 V C -2.237 173.634 176.094 -0.373 0.000 1.024 35 V CA -2.855 59.270 62.300 -0.292 0.000 0.861 35 V CB 2.829 34.500 31.823 -0.253 0.000 0.985 35 V HN 0.057 8.287 8.190 0.067 0.000 0.436 36 I N 8.969 129.032 120.570 -0.845 0.000 2.377 36 I HA 0.601 4.973 4.170 -0.038 -0.225 0.293 36 I C -1.035 174.822 176.117 -0.434 0.000 0.987 36 I CA -1.722 59.290 61.300 -0.480 0.000 1.185 36 I CB 2.627 40.358 38.000 -0.448 0.000 1.341 36 I HN 0.119 7.411 8.210 -1.531 0.000 0.455 37 F N 6.069 125.977 119.950 -0.071 0.000 2.394 37 F HA 0.157 4.839 4.527 0.107 -0.091 0.340 37 F C -0.855 175.007 175.800 0.103 0.000 1.105 37 F CA -0.722 57.311 58.000 0.054 0.000 1.124 37 F CB 1.331 40.361 39.000 0.050 0.000 1.145 37 F HN -0.072 8.578 8.300 0.583 0.000 0.505 38 L N 4.542 125.931 121.223 0.275 0.000 2.264 38 L HA 0.465 5.062 4.340 0.196 -0.138 0.289 38 L C -0.244 176.725 176.870 0.166 0.000 1.044 38 L CA -1.789 53.172 54.840 0.202 0.000 0.807 38 L CB 1.318 43.474 42.059 0.161 0.000 1.192 38 L HN 0.349 8.621 8.230 0.254 0.111 0.425 39 T N 1.760 116.392 114.554 0.129 0.000 2.909 39 T HA 0.345 4.871 4.350 0.107 -0.112 0.286 39 T C 1.257 175.997 174.700 0.067 0.000 1.002 39 T CA -1.597 60.560 62.100 0.096 0.000 1.074 39 T CB 1.688 70.602 68.868 0.076 0.000 0.984 39 T HN 0.228 8.542 8.240 0.124 0.000 0.495 40 K N 6.255 126.689 120.400 0.057 0.000 2.211 40 K HA -0.238 4.104 4.320 0.037 0.000 0.203 40 K C 1.315 177.933 176.600 0.030 0.000 1.050 40 K CA 2.653 58.964 56.287 0.040 0.000 0.945 40 K CB -0.041 32.481 32.500 0.037 0.000 0.732 40 K HN 0.337 8.624 8.250 0.062 0.000 0.451 41 K N -3.661 116.758 120.400 0.031 0.000 2.515 41 K HA -0.077 4.255 4.320 0.020 0.000 0.196 41 K C -0.340 176.274 176.600 0.024 0.000 1.038 41 K CA 0.060 56.361 56.287 0.024 0.000 0.967 41 K CB 0.361 32.875 32.500 0.023 0.000 0.780 41 K HN -0.098 8.149 8.250 0.036 0.024 0.483 42 G N -1.663 107.155 108.800 0.029 0.000 2.742 42 G HA2 -0.350 3.625 3.960 0.025 0.000 0.257 42 G HA3 -0.350 3.622 3.960 0.020 0.000 0.257 42 G C -1.295 173.626 174.900 0.034 0.000 1.143 42 G CA -0.118 44.998 45.100 0.026 0.000 1.064 42 G HN -0.491 7.616 8.290 0.035 0.204 0.529 43 R N -0.979 119.550 120.500 0.049 0.000 2.810 43 R HA 0.282 4.651 4.340 0.049 0.000 0.266 43 R C -2.228 174.124 176.300 0.086 0.000 1.061 43 R CA -1.188 54.946 56.100 0.057 0.000 0.943 43 R CB 3.866 34.196 30.300 0.049 0.000 1.237 43 R HN 0.067 8.370 8.270 0.056 0.000 0.459 44 Q N -1.115 118.741 119.800 0.094 0.000 2.309 44 Q HA 0.889 5.539 4.340 0.167 -0.209 0.273 44 Q C -1.652 174.423 176.000 0.125 0.000 1.040 44 Q CA -1.198 54.686 55.803 0.135 0.000 0.834 44 Q CB 3.404 32.227 28.738 0.142 0.000 1.345 44 Q HN 0.132 8.447 8.270 0.075 0.000 0.414 45 V N 1.960 121.972 119.914 0.163 0.000 2.769 45 V HA 0.261 4.439 4.120 0.097 0.000 0.312 45 V C -1.626 174.578 176.094 0.183 0.000 1.061 45 V CA -2.324 60.060 62.300 0.142 0.000 0.931 45 V CB 3.705 35.593 31.823 0.108 0.000 1.010 45 V HN 0.125 8.445 8.190 0.216 0.000 0.433 46 c N 5.566 124.257 118.600 0.151 0.000 2.319 46 c HA 0.470 5.137 4.570 0.161 0.000 0.335 46 c C -1.512 172.780 174.090 0.336 0.000 1.274 46 c CA -0.358 56.083 56.329 0.187 0.000 1.806 46 c CB 0.643 43.197 42.510 0.073 0.000 2.329 46 c HN 0.645 8.943 8.230 0.114 0.000 0.524 47 A N 5.051 128.122 122.820 0.418 0.000 2.515 47 A HA 0.439 4.922 4.320 0.272 0.000 0.296 47 A C -1.367 176.233 177.584 0.028 0.000 1.094 47 A CA -1.376 50.844 52.037 0.305 0.000 0.718 47 A CB 3.615 22.810 19.000 0.325 0.000 1.307 47 A HN 0.519 8.870 8.150 0.335 0.000 0.408 48 K N 0.421 120.469 120.400 -0.587 0.000 2.143 48 K HA -0.005 3.497 4.320 -1.365 0.000 0.239 48 K C 0.265 176.714 176.600 -0.252 0.000 1.048 48 K CA -0.349 55.438 56.287 -0.833 0.000 0.867 48 K CB -0.748 31.305 32.500 -0.746 0.000 1.088 48 K HN 0.320 8.288 8.250 -0.469 0.000 0.510 49 P HA -0.043 4.346 4.420 -0.051 0.000 0.218 49 P C -0.575 176.678 177.300 -0.078 0.000 1.152 49 P CA 1.638 64.691 63.100 -0.078 0.000 0.826 49 P CB 0.469 32.142 31.700 -0.044 0.000 0.790 50 S N -2.263 113.378 115.700 -0.099 0.000 2.751 50 S HA 0.156 4.589 4.470 -0.061 0.000 0.247 50 S C -0.216 174.332 174.600 -0.088 0.000 1.103 50 S CA -0.387 57.767 58.200 -0.076 0.000 1.090 50 S CB 0.571 63.733 63.200 -0.062 0.000 0.928 50 S HN -0.410 7.821 8.310 -0.132 0.000 0.502 51 G N 2.031 110.768 108.800 -0.106 0.000 2.559 51 G HA2 -0.080 3.805 3.960 -0.125 0.000 0.235 51 G HA3 -0.080 3.813 3.960 -0.111 0.000 0.235 51 G C -2.208 172.649 174.900 -0.071 0.000 1.266 51 G CA -0.999 44.037 45.100 -0.106 0.000 0.847 51 G HN -0.838 7.386 8.290 -0.110 0.000 0.583 52 P HA -0.158 4.232 4.420 -0.050 0.000 0.268 52 P C -0.186 177.079 177.300 -0.059 0.000 1.282 52 P CA 0.509 63.576 63.100 -0.056 0.000 0.880 52 P CB -0.777 30.892 31.700 -0.051 0.000 0.971 53 G N 4.396 113.164 108.800 -0.054 0.000 2.254 53 G HA2 -0.320 3.609 3.960 -0.051 0.000 0.225 53 G HA3 -0.320 3.598 3.960 -0.070 0.000 0.225 53 G C 0.621 175.484 174.900 -0.061 0.000 1.003 53 G CA 0.398 45.462 45.100 -0.060 0.000 0.622 53 G HN -0.198 8.064 8.290 -0.048 0.000 0.507 54 V N 3.172 123.059 119.914 -0.045 0.000 2.343 54 V HA -0.422 3.686 4.120 -0.020 0.000 0.247 54 V C 0.818 176.966 176.094 0.089 0.000 1.051 54 V CA 2.680 65.009 62.300 0.048 0.000 1.036 54 V CB -0.417 31.451 31.823 0.075 0.000 0.654 54 V HN -0.554 7.406 8.190 -0.051 0.199 0.451 55 Q N -1.381 118.414 119.800 -0.008 0.000 2.167 55 Q HA -0.304 3.965 4.340 -0.119 0.000 0.202 55 Q C 2.200 178.152 176.000 -0.079 0.000 0.970 55 Q CA 3.584 59.345 55.803 -0.070 0.000 0.855 55 Q CB -0.543 28.158 28.738 -0.063 0.000 0.911 55 Q HN -0.672 7.585 8.270 -0.022 0.000 0.438 56 D N -0.198 120.173 120.400 -0.048 0.000 2.144 56 D HA -0.140 4.474 4.640 -0.043 0.000 0.200 56 D C 1.891 178.171 176.300 -0.033 0.000 0.978 56 D CA 2.612 56.587 54.000 -0.042 0.000 0.833 56 D CB -0.311 40.467 40.800 -0.036 0.000 0.961 56 D HN 0.077 8.308 8.370 -0.040 0.115 0.470 57 c N -0.587 118.006 118.600 -0.011 0.000 2.446 57 c HA -0.264 4.317 4.570 0.018 0.000 0.277 57 c C 2.351 176.475 174.090 0.057 0.000 1.275 57 c CA 3.961 60.317 56.329 0.046 0.000 1.727 57 c CB -0.806 41.713 42.510 0.015 0.000 2.010 57 c HN -0.194 7.926 8.230 -0.012 0.103 0.486 58 M N -1.175 118.344 119.600 -0.134 0.000 2.296 58 M HA -0.387 3.550 4.480 -0.905 0.000 0.265 58 M C 1.460 177.489 176.300 -0.451 0.000 1.064 58 M CA 3.465 58.225 55.300 -0.900 0.000 1.109 58 M CB -0.240 31.369 32.600 -1.650 0.000 1.396 58 M HN -0.321 7.935 8.290 -0.057 0.000 0.430 59 K N -1.114 119.162 120.400 -0.205 0.000 2.025 59 K HA -0.281 4.016 4.320 -0.039 0.000 0.207 59 K C 2.975 179.593 176.600 0.029 0.000 1.049 59 K CA 2.761 59.014 56.287 -0.056 0.000 0.933 59 K CB -0.242 32.230 32.500 -0.046 0.000 0.714 59 K HN -0.276 7.748 8.250 -0.183 0.116 0.438 60 K N -2.040 118.377 120.400 0.029 0.000 2.283 60 K HA -0.192 4.165 4.320 0.061 0.000 0.202 60 K C 1.244 177.911 176.600 0.112 0.000 1.048 60 K CA 1.442 57.767 56.287 0.064 0.000 0.948 60 K CB -0.350 32.177 32.500 0.046 0.000 0.742 60 K HN -0.439 7.812 8.250 0.001 0.000 0.458 61 L N -4.007 117.313 121.223 0.160 0.000 2.610 61 L HA -0.126 4.332 4.340 0.197 0.000 0.232 61 L C -0.052 176.977 176.870 0.266 0.000 1.149 61 L CA 0.248 55.241 54.840 0.255 0.000 0.872 61 L CB -0.169 42.165 42.059 0.458 0.000 0.992 61 L HN -0.691 7.462 8.230 0.115 0.147 0.447 62 K N 0.261 120.809 120.400 0.246 0.000 2.449 62 K HA 0.319 4.770 4.320 0.217 0.000 0.257 62 K C -2.082 174.641 176.600 0.204 0.000 0.989 62 K CA -3.413 53.016 56.287 0.236 0.000 0.916 62 K CB 1.328 33.989 32.500 0.267 0.000 1.136 62 K HN -0.753 7.428 8.250 0.203 0.190 0.439 63 P HA 0.148 4.632 4.420 0.107 0.000 0.274 63 P C -1.537 175.849 177.300 0.143 0.000 1.291 63 P CA 0.196 63.367 63.100 0.118 0.000 0.815 63 P CB -0.441 31.292 31.700 0.054 0.000 0.897 64 Y N 3.926 124.247 120.300 0.035 0.000 2.885 64 Y HA 0.030 4.596 4.550 0.026 0.000 0.258 64 Y C -0.494 175.420 175.900 0.023 0.000 0.926 64 Y CA 0.107 58.225 58.100 0.029 0.000 1.121 64 Y CB 0.763 39.244 38.460 0.035 0.000 1.213 64 Y HN -0.058 8.341 8.280 0.199 0.000 0.648 65 S N 2.952 118.706 115.700 0.090 0.000 3.700 65 S HA 0.269 4.802 4.470 0.105 0.000 0.192 65 S C -0.931 173.686 174.600 0.029 0.000 1.430 65 S CA -0.235 58.009 58.200 0.073 0.000 0.999 65 S CB -1.231 61.999 63.200 0.050 0.000 1.411 65 S HN 0.155 8.489 8.310 0.040 0.000 0.491 66 I N 0.000 120.588 120.570 0.030 0.000 2.984 66 I HA 0.000 4.175 4.170 0.009 0.000 0.288 66 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 66 I CB 0.000 37.967 38.000 -0.056 0.000 1.214 66 I HN 0.000 8.208 8.210 0.084 0.052 0.494