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 2bbi_1_A DATA FIRST_RESID 1 DATA SEQUENCE DDESSKPccD QcAcTKSNPP QcRcSDMRLN ScHSAcKScI cALSYPAQcF DATA SEQUENCE cVDITDFcYE PcKPSEDDKE N 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 D HA 0.000 4.612 4.640 -0.046 0.000 0.000 1 D C 0.000 176.280 176.300 -0.033 0.000 0.000 1 D CA 0.000 53.976 54.000 -0.039 0.000 0.000 1 D CB 0.000 40.777 40.800 -0.038 0.000 0.000 2 D N 1.085 121.464 120.400 -0.035 0.000 3.180 2 D HA 0.014 4.639 4.640 -0.025 0.000 0.226 2 D C 0.367 176.650 176.300 -0.028 0.000 1.252 2 D CA -0.224 53.758 54.000 -0.029 0.000 1.287 2 D CB 0.545 41.327 40.800 -0.030 0.000 0.919 2 D HN -0.187 8.158 8.370 -0.041 0.000 0.186 3 E N -0.136 120.047 120.200 -0.030 0.000 2.585 3 E HA 0.036 4.373 4.350 -0.022 0.000 0.256 3 E C 1.364 177.947 176.600 -0.028 0.000 1.383 3 E CA 0.265 56.649 56.400 -0.026 0.000 1.029 3 E CB 0.550 30.234 29.700 -0.027 0.000 1.044 3 E HN -0.105 8.235 8.360 -0.032 0.000 0.595 4 S N 0.029 115.715 115.700 -0.024 0.000 2.650 4 S HA -0.052 4.405 4.470 -0.021 0.000 0.219 4 S C 0.087 174.670 174.600 -0.027 0.000 0.960 4 S CA 1.978 60.165 58.200 -0.021 0.000 0.925 4 S CB -0.218 62.974 63.200 -0.014 0.000 0.775 4 S HN 0.209 8.506 8.310 -0.021 0.000 0.525 5 S N 1.228 116.905 115.700 -0.038 0.000 2.840 5 S HA -0.030 4.414 4.470 -0.043 0.000 0.235 5 S C -1.028 173.526 174.600 -0.078 0.000 0.968 5 S CA 0.204 58.371 58.200 -0.055 0.000 1.026 5 S CB -0.110 63.051 63.200 -0.065 0.000 0.788 5 S HN -0.317 7.870 8.310 -0.038 0.101 0.487 6 K N 2.418 122.781 120.400 -0.062 0.000 2.524 6 K HA -0.101 4.164 4.320 -0.092 0.000 0.279 6 K C -1.934 174.609 176.600 -0.095 0.000 0.993 6 K CA -1.012 55.228 56.287 -0.078 0.000 1.030 6 K CB -0.275 32.195 32.500 -0.051 0.000 0.891 6 K HN -0.453 7.639 8.250 -0.045 0.131 0.488 7 P HA -0.080 4.253 4.420 -0.144 0.000 0.263 7 P C -0.936 176.331 177.300 -0.056 0.000 1.247 7 P CA -0.181 62.822 63.100 -0.161 0.000 0.876 7 P CB -0.894 30.611 31.700 -0.324 0.000 0.928 8 c N 1.769 120.413 118.600 0.073 0.000 2.605 8 c HA 0.096 4.735 4.570 0.115 0.000 0.340 8 c C -1.091 173.129 174.090 0.216 0.000 2.213 8 c CA -1.256 55.150 56.329 0.128 0.000 1.873 8 c CB 1.327 43.896 42.510 0.099 0.000 1.927 8 c HN -0.297 7.986 8.230 0.088 0.000 0.483 9 c N -1.338 117.361 118.600 0.166 0.000 3.293 9 c HA 0.186 4.845 4.570 0.147 0.000 0.362 9 c C -2.276 171.850 174.090 0.059 0.000 1.539 9 c CA -0.034 56.378 56.329 0.139 0.000 1.201 9 c CB 3.593 46.201 42.510 0.163 0.000 1.770 9 c HN 0.044 8.349 8.230 0.126 0.000 0.440 10 D N -1.337 119.075 120.400 0.020 0.000 2.548 10 D HA 0.115 4.756 4.640 0.002 0.000 0.223 10 D C -1.313 174.972 176.300 -0.024 0.000 1.346 10 D CA 1.337 55.332 54.000 -0.009 0.000 1.318 10 D CB 2.747 43.527 40.800 -0.035 0.000 1.669 10 D HN 0.407 8.786 8.370 0.014 0.000 0.416 11 Q N -0.175 119.598 119.800 -0.045 0.000 2.241 11 Q HA 0.266 4.580 4.340 -0.042 0.000 0.262 11 Q C -2.089 173.876 176.000 -0.059 0.000 1.014 11 Q CA -0.377 55.394 55.803 -0.054 0.000 0.885 11 Q CB 2.858 31.548 28.738 -0.080 0.000 1.311 11 Q HN -0.572 7.666 8.270 -0.053 0.000 0.461 12 c N 0.374 118.941 118.600 -0.055 0.000 2.701 12 c HA 0.277 4.787 4.570 -0.099 0.000 0.336 12 c C -1.607 172.448 174.090 -0.058 0.000 1.123 12 c CA -0.242 56.045 56.329 -0.070 0.000 1.326 12 c CB 2.178 44.655 42.510 -0.055 0.000 1.833 12 c HN 0.211 8.413 8.230 -0.045 0.000 0.473 13 A N 7.239 130.017 122.820 -0.070 0.000 2.465 13 A HA 0.440 4.738 4.320 -0.038 0.000 0.292 13 A C -2.539 175.010 177.584 -0.059 0.000 1.041 13 A CA 0.032 52.041 52.037 -0.047 0.000 0.718 13 A CB 2.906 21.891 19.000 -0.026 0.000 1.266 13 A HN 0.293 8.384 8.150 -0.098 0.000 0.403 14 c N 1.501 120.072 118.600 -0.048 0.000 2.667 14 c HA 0.448 5.047 4.570 -0.065 -0.068 0.323 14 c C -0.775 173.295 174.090 -0.033 0.000 1.214 14 c CA -0.957 55.341 56.329 -0.051 0.000 1.721 14 c CB 3.675 46.154 42.510 -0.051 0.000 2.275 14 c HN 0.322 8.529 8.230 -0.037 0.000 0.491 15 T N 1.744 116.278 114.554 -0.032 0.000 2.887 15 T HA 0.252 4.591 4.350 -0.018 0.000 0.288 15 T C -1.374 173.315 174.700 -0.018 0.000 1.021 15 T CA -1.295 60.792 62.100 -0.022 0.000 1.000 15 T CB 2.369 71.225 68.868 -0.021 0.000 1.034 15 T HN 0.440 8.655 8.240 -0.041 0.000 0.467 16 K N 7.536 127.929 120.400 -0.013 0.000 2.278 16 K HA -0.019 4.295 4.320 -0.008 0.000 0.289 16 K C -0.761 175.834 176.600 -0.008 0.000 1.080 16 K CA 0.259 56.541 56.287 -0.009 0.000 0.934 16 K CB -0.813 31.684 32.500 -0.006 0.000 1.093 16 K HN 0.456 8.699 8.250 -0.012 0.000 0.459 17 S N 3.779 119.474 115.700 -0.008 0.000 3.728 17 S HA 0.065 4.531 4.470 -0.006 0.000 0.253 17 S C -1.227 173.371 174.600 -0.003 0.000 1.032 17 S CA -1.182 57.014 58.200 -0.007 0.000 1.323 17 S CB 1.989 65.183 63.200 -0.011 0.000 1.223 17 S HN -0.172 8.133 8.310 -0.009 0.000 0.728 18 N N -0.093 118.606 118.700 -0.002 0.000 2.932 18 N HA 0.218 4.960 4.740 0.004 0.000 0.242 18 N C -2.399 173.113 175.510 0.004 0.000 1.351 18 N CA -0.271 52.780 53.050 0.002 0.000 0.785 18 N CB 1.236 39.724 38.487 0.002 0.000 1.501 18 N HN -0.046 8.332 8.380 -0.003 0.000 0.584 19 P HA 0.477 4.904 4.420 0.011 0.000 0.272 19 P C -2.747 174.554 177.300 0.002 0.000 1.240 19 P CA -1.098 62.008 63.100 0.010 0.000 0.791 19 P CB -0.773 30.938 31.700 0.019 0.000 0.978 20 P HA -0.074 4.440 4.420 -0.011 -0.100 0.269 20 P C -1.380 175.905 177.300 -0.025 0.000 1.217 20 P CA -0.101 62.993 63.100 -0.010 0.000 0.783 20 P CB 1.291 32.987 31.700 -0.007 0.000 0.898 21 Q N -1.209 118.568 119.800 -0.037 0.000 2.297 21 Q HA 0.358 4.658 4.340 -0.067 0.000 0.269 21 Q C -0.963 174.984 176.000 -0.089 0.000 1.051 21 Q CA -1.007 54.760 55.803 -0.060 0.000 0.869 21 Q CB 4.481 33.191 28.738 -0.047 0.000 1.346 21 Q HN -0.320 7.931 8.270 -0.032 0.000 0.457 22 c N -0.422 118.096 118.600 -0.136 0.000 2.887 22 c HA 0.310 4.919 4.570 -0.129 -0.115 0.379 22 c C -2.104 171.851 174.090 -0.224 0.000 1.064 22 c CA -0.183 56.039 56.329 -0.177 0.000 1.282 22 c CB 1.955 44.328 42.510 -0.229 0.000 1.749 22 c HN 0.417 8.562 8.230 -0.142 0.000 0.489 23 R N 4.610 125.015 120.500 -0.158 0.000 2.295 23 R HA 0.582 4.813 4.340 -0.181 0.000 0.324 23 R C -1.634 174.567 176.300 -0.166 0.000 0.968 23 R CA -1.073 54.942 56.100 -0.143 0.000 0.837 23 R CB 2.416 32.691 30.300 -0.042 0.000 1.133 23 R HN 0.144 8.345 8.270 -0.115 0.000 0.450 24 c N 4.867 123.317 118.600 -0.250 0.000 2.531 24 c HA 0.395 4.993 4.570 -0.161 -0.125 0.369 24 c C 0.045 174.072 174.090 -0.104 0.000 1.258 24 c CA -1.695 54.504 56.329 -0.217 0.000 1.876 24 c CB 2.026 44.296 42.510 -0.401 0.000 2.256 24 c HN 0.653 8.695 8.230 -0.313 0.000 0.510 25 S N 1.848 117.505 115.700 -0.072 0.000 3.549 25 S HA -0.479 3.943 4.470 -0.080 0.000 0.366 25 S C 0.152 174.676 174.600 -0.127 0.000 1.012 25 S CA 0.861 59.022 58.200 -0.066 0.000 1.141 25 S CB -0.256 62.953 63.200 0.015 0.000 0.910 25 S HN 0.564 8.731 8.310 -0.075 0.097 0.471 26 D N -0.933 119.379 120.400 -0.147 0.000 2.240 26 D HA -0.334 4.273 4.640 -0.055 0.000 0.204 26 D C 0.271 176.151 176.300 -0.700 0.000 1.018 26 D CA 4.411 58.281 54.000 -0.216 0.000 0.887 26 D CB 0.201 40.927 40.800 -0.124 0.000 1.087 26 D HN 0.362 8.656 8.370 -0.117 0.006 0.464 27 M N -4.402 114.751 119.600 -0.746 0.000 2.654 27 M HA 0.462 4.187 4.480 -1.496 -0.142 0.310 27 M C -0.890 175.141 176.300 -0.449 0.000 1.211 27 M CA -0.782 53.948 55.300 -0.951 0.000 0.947 27 M CB 2.778 34.944 32.600 -0.724 0.000 1.647 27 M HN -0.660 7.360 8.290 -0.450 0.000 0.481 28 R N -2.564 117.723 120.500 -0.356 0.000 2.523 28 R HA 0.313 4.547 4.340 -0.176 0.000 0.278 28 R C -0.993 175.221 176.300 -0.143 0.000 1.150 28 R CA -0.921 55.056 56.100 -0.205 0.000 0.987 28 R CB 1.144 31.330 30.300 -0.190 0.000 1.232 28 R HN -0.067 8.084 8.270 -0.403 -0.123 0.424 29 L N 4.899 126.058 121.223 -0.106 0.000 2.912 29 L HA -0.023 4.276 4.340 -0.068 0.000 0.246 29 L C -1.461 175.362 176.870 -0.078 0.000 1.371 29 L CA 0.305 55.100 54.840 -0.075 0.000 1.196 29 L CB -2.217 39.810 42.059 -0.053 0.000 1.596 29 L HN 0.457 8.625 8.230 -0.103 0.000 0.429 30 N N -1.312 117.334 118.700 -0.090 0.000 2.559 30 N HA 0.004 4.681 4.740 -0.105 0.000 0.311 30 N C -2.356 173.099 175.510 -0.092 0.000 1.372 30 N CA 0.050 53.044 53.050 -0.092 0.000 1.638 30 N CB 1.580 40.021 38.487 -0.077 0.000 0.745 30 N HN -0.001 8.204 8.380 -0.097 0.116 1.379 31 S N -2.212 113.436 115.700 -0.088 0.000 2.547 31 S HA 0.352 4.781 4.470 -0.068 0.000 0.270 31 S C -0.743 173.796 174.600 -0.101 0.000 1.150 31 S CA -0.755 57.399 58.200 -0.076 0.000 0.850 31 S CB 2.867 66.033 63.200 -0.055 0.000 1.118 31 S HN -0.319 7.937 8.310 -0.091 0.000 0.461 32 c N 3.102 121.644 118.600 -0.096 0.000 1.442 32 c HA 0.090 4.466 4.570 -0.324 0.000 0.246 32 c C -0.811 173.220 174.090 -0.099 0.000 3.054 32 c CA 0.223 56.438 56.329 -0.190 0.000 1.811 32 c CB -0.326 42.125 42.510 -0.099 0.000 2.161 32 c HN 0.313 8.509 8.230 -0.056 0.000 0.294 33 H N -1.756 117.315 119.070 0.002 0.000 3.054 33 H HA 0.172 4.728 4.556 -0.001 0.000 0.271 33 H C -0.679 174.652 175.328 0.004 0.000 1.551 33 H CA -1.470 54.579 56.048 0.001 0.000 1.196 33 H CB 0.020 29.782 29.762 -0.001 0.000 1.867 33 H HN -0.028 8.342 8.280 0.151 0.000 0.637 34 S N -0.436 115.307 115.700 0.072 0.000 2.618 34 S HA 0.159 4.646 4.470 0.027 0.000 0.242 34 S C -0.070 174.412 174.600 -0.196 0.000 0.972 34 S CA -0.568 57.612 58.200 -0.034 0.000 1.004 34 S CB -0.295 62.888 63.200 -0.027 0.000 0.778 34 S HN 0.092 8.438 8.310 0.059 0.000 0.459 35 A N 0.778 123.286 122.820 -0.520 0.000 2.390 35 A HA 0.225 4.351 4.320 -0.324 0.000 0.232 35 A C -0.617 176.851 177.584 -0.193 0.000 1.233 35 A CA -0.155 51.561 52.037 -0.535 0.000 0.907 35 A CB 0.457 18.833 19.000 -1.039 0.000 0.967 35 A HN -0.310 7.313 8.150 -0.715 0.098 0.512 36 c N -2.876 115.729 118.600 0.009 0.000 2.446 36 c HA 0.060 4.696 4.570 0.110 0.000 0.386 36 c C 0.564 174.691 174.090 0.061 0.000 2.622 36 c CA -0.735 55.661 56.329 0.113 0.000 1.823 36 c CB 1.264 43.900 42.510 0.211 0.000 2.233 36 c HN -0.270 7.931 8.230 0.039 0.052 0.404 37 K N 0.502 120.949 120.400 0.079 0.000 2.214 37 K HA 0.120 4.462 4.320 0.036 0.000 0.210 37 K C -0.493 176.138 176.600 0.051 0.000 1.036 37 K CA 0.975 57.294 56.287 0.053 0.000 0.958 37 K CB 0.498 33.031 32.500 0.056 0.000 0.973 37 K HN 0.400 8.713 8.250 0.105 0.000 0.466 38 S N -0.368 115.370 115.700 0.062 0.000 2.706 38 S HA 0.078 4.578 4.470 0.051 0.000 0.270 38 S C -2.506 172.136 174.600 0.070 0.000 1.163 38 S CA -0.020 58.213 58.200 0.055 0.000 1.042 38 S CB 1.756 64.980 63.200 0.040 0.000 1.079 38 S HN -0.245 8.109 8.310 0.073 0.000 0.474 39 c N 6.123 124.767 118.600 0.074 0.000 2.319 39 c HA 0.688 5.449 4.570 0.104 -0.129 0.335 39 c C 0.126 174.259 174.090 0.071 0.000 1.274 39 c CA -0.795 55.584 56.329 0.084 0.000 1.806 39 c CB 0.444 43.000 42.510 0.078 0.000 2.329 39 c HN 0.481 8.753 8.230 0.069 0.000 0.524 40 I N 5.749 126.373 120.570 0.090 0.000 2.472 40 I HA 0.116 4.312 4.170 0.044 0.000 0.290 40 I C -1.338 174.823 176.117 0.074 0.000 1.016 40 I CA -1.933 59.408 61.300 0.068 0.000 1.348 40 I CB 0.540 38.574 38.000 0.056 0.000 1.417 40 I HN 0.398 8.684 8.210 0.127 0.000 0.521 41 c N 4.533 123.159 118.600 0.044 0.000 2.985 41 c HA 0.407 5.142 4.570 0.048 -0.136 0.332 41 c C -1.062 173.036 174.090 0.013 0.000 1.164 41 c CA -0.383 55.964 56.329 0.030 0.000 1.347 41 c CB 3.528 46.044 42.510 0.011 0.000 1.764 41 c HN 0.418 8.667 8.230 0.032 0.000 0.489 42 A N 5.987 128.810 122.820 0.005 0.000 2.341 42 A HA 0.378 4.698 4.320 -0.000 0.000 0.326 42 A C -1.275 176.286 177.584 -0.039 0.000 1.402 42 A CA -1.008 51.025 52.037 -0.007 0.000 0.957 42 A CB 0.623 19.624 19.000 0.002 0.000 1.151 42 A HN 0.866 8.912 8.150 0.008 0.109 0.533 43 L N 4.508 125.711 121.223 -0.033 0.000 2.933 43 L HA -0.035 4.244 4.340 -0.102 0.000 0.258 43 L C -1.531 175.303 176.870 -0.059 0.000 1.253 43 L CA -0.069 54.735 54.840 -0.059 0.000 1.096 43 L CB -1.234 40.812 42.059 -0.022 0.000 1.432 43 L HN 0.527 8.749 8.230 -0.014 0.000 0.418 44 S N -0.787 114.876 115.700 -0.061 0.000 2.532 44 S HA 0.218 4.746 4.470 0.096 0.000 0.301 44 S C -1.740 172.832 174.600 -0.046 0.000 1.083 44 S CA -1.311 56.896 58.200 0.012 0.000 1.025 44 S CB 2.346 65.573 63.200 0.044 0.000 1.056 44 S HN -0.561 7.554 8.310 -0.064 0.157 0.494 45 Y N 1.803 122.108 120.300 0.008 0.000 2.377 45 Y HA 0.031 4.693 4.550 0.006 -0.109 0.330 45 Y C -0.982 174.922 175.900 0.007 0.000 1.108 45 Y CA -1.054 57.050 58.100 0.006 0.000 1.308 45 Y CB -0.383 38.080 38.460 0.004 0.000 1.216 45 Y HN 0.219 8.780 8.280 0.468 0.000 0.518 46 P HA 0.039 4.508 4.420 0.083 0.000 0.276 46 P C -1.412 175.841 177.300 -0.078 0.000 1.253 46 P CA -0.431 62.691 63.100 0.037 0.000 0.766 46 P CB 0.724 32.446 31.700 0.037 0.000 0.845 47 A N 3.899 126.579 122.820 -0.232 0.000 2.613 47 A HA -0.219 4.250 4.320 -0.230 -0.287 0.230 47 A C -1.054 176.466 177.584 -0.106 0.000 1.051 47 A CA 0.889 52.790 52.037 -0.226 0.000 0.754 47 A CB 0.543 19.373 19.000 -0.283 0.000 0.979 47 A HN 0.107 8.045 8.150 -0.353 0.000 0.510 48 Q N -0.351 119.406 119.800 -0.072 0.000 2.377 48 Q HA 0.506 4.947 4.340 -0.042 -0.126 0.279 48 Q C -1.807 174.192 176.000 -0.001 0.000 1.049 48 Q CA -0.989 54.800 55.803 -0.024 0.000 0.825 48 Q CB 4.690 33.441 28.738 0.022 0.000 1.401 48 Q HN -0.348 7.874 8.270 -0.079 0.000 0.404 49 c N 1.717 120.316 118.600 -0.001 0.000 3.173 49 c HA 0.827 5.606 4.570 0.076 -0.164 0.310 49 c C -2.340 171.774 174.090 0.040 0.000 1.306 49 c CA -0.507 55.838 56.329 0.027 0.000 1.426 49 c CB 3.878 46.365 42.510 -0.038 0.000 1.800 49 c HN 0.298 8.506 8.230 -0.038 0.000 0.470 50 F N 1.132 121.064 119.950 -0.030 0.000 2.619 50 F HA 0.617 5.306 4.527 -0.029 -0.180 0.308 50 F C -1.879 173.914 175.800 -0.013 0.000 1.097 50 F CA -1.429 56.556 58.000 -0.024 0.000 0.953 50 F CB 5.238 44.226 39.000 -0.020 0.000 1.287 50 F HN 0.728 9.139 8.300 0.185 0.000 0.446 51 c N 4.739 123.479 118.600 0.234 0.000 2.264 51 c HA 0.305 4.959 4.570 0.141 0.000 0.322 51 c C 0.277 174.478 174.090 0.186 0.000 1.210 51 c CA -0.772 55.654 56.329 0.161 0.000 1.539 51 c CB -0.458 42.112 42.510 0.099 0.000 2.167 51 c HN 0.119 8.463 8.230 0.190 0.000 0.463 52 V N 2.867 122.863 119.914 0.136 0.000 3.630 52 V HA -0.021 4.157 4.120 0.098 0.000 0.273 52 V C -0.658 175.475 176.094 0.065 0.000 1.248 52 V CA 0.069 62.420 62.300 0.086 0.000 1.170 52 V CB -0.209 31.639 31.823 0.041 0.000 0.899 52 V HN -0.140 8.122 8.190 0.119 0.000 0.457 53 D N 1.016 121.466 120.400 0.084 0.000 2.382 53 D HA -0.071 4.606 4.640 0.062 0.000 0.245 53 D C -1.332 174.995 176.300 0.045 0.000 1.120 53 D CA 0.563 54.611 54.000 0.079 0.000 0.890 53 D CB 1.321 42.199 40.800 0.130 0.000 1.201 53 D HN -0.259 8.065 8.370 0.106 0.110 0.433 54 I N 0.675 121.255 120.570 0.018 0.000 2.769 54 I HA 0.232 4.436 4.170 -0.111 -0.100 0.298 54 I C -1.229 174.832 176.117 -0.094 0.000 1.128 54 I CA -1.548 59.715 61.300 -0.062 0.000 1.031 54 I CB 4.398 42.364 38.000 -0.057 0.000 1.235 54 I HN -0.030 8.199 8.210 0.033 0.000 0.423 55 T N 3.548 117.950 114.554 -0.253 0.000 2.604 55 T HA 0.410 4.621 4.350 -0.231 0.000 0.267 55 T C -1.923 172.482 174.700 -0.492 0.000 0.923 55 T CA -2.534 59.315 62.100 -0.418 0.000 1.077 55 T CB 2.225 70.682 68.868 -0.685 0.000 1.392 55 T HN 0.896 8.837 8.240 -0.316 0.108 0.531 56 D N -0.440 119.510 120.400 -0.750 0.000 2.650 56 D HA 0.263 4.785 4.640 -0.197 0.000 0.265 56 D C -1.179 175.064 176.300 -0.094 0.000 1.339 56 D CA 0.389 54.230 54.000 -0.266 0.000 0.816 56 D CB 0.420 41.248 40.800 0.046 0.000 1.091 56 D HN 0.341 7.867 8.370 -1.406 0.000 0.483 57 F N -6.607 113.340 119.950 -0.005 0.000 3.142 57 F HA 0.175 4.700 4.527 -0.003 0.000 0.376 57 F C -1.070 174.708 175.800 -0.037 0.000 1.161 57 F CA -1.797 56.205 58.000 0.003 0.000 0.988 57 F CB -0.581 38.451 39.000 0.052 0.000 1.457 57 F HN -0.761 6.889 8.300 -1.083 0.000 0.516 58 c N 1.211 119.651 118.600 -0.265 0.000 1.753 58 c HA -0.287 3.923 4.570 -0.600 0.000 0.230 58 c C -0.265 173.820 174.090 -0.008 0.000 0.818 58 c CA 0.504 56.663 56.329 -0.282 0.000 3.187 58 c CB -1.142 41.294 42.510 -0.123 0.000 1.812 58 c HN 0.057 7.928 8.230 -0.598 0.000 0.261 59 Y N 4.084 124.454 120.300 0.116 0.000 2.702 59 Y HA -0.152 4.545 4.550 0.245 0.000 0.336 59 Y C 0.070 176.028 175.900 0.097 0.000 1.235 59 Y CA -1.118 57.077 58.100 0.158 0.000 1.492 59 Y CB 0.366 38.899 38.460 0.122 0.000 1.308 59 Y HN 0.271 7.794 8.280 -1.262 0.000 0.589 60 E N 2.025 122.371 120.200 0.243 0.000 2.408 60 E HA -0.026 4.388 4.350 0.107 0.000 0.259 60 E C -1.598 175.071 176.600 0.115 0.000 1.110 60 E CA -0.828 55.653 56.400 0.134 0.000 0.929 60 E CB 0.524 30.285 29.700 0.101 0.000 0.971 60 E HN 0.130 8.649 8.360 0.265 0.000 0.438 61 P HA -0.224 4.254 4.420 0.056 -0.025 0.271 61 P C -1.205 176.130 177.300 0.058 0.000 1.233 61 P CA 0.195 63.329 63.100 0.055 0.000 0.795 61 P CB 0.541 32.261 31.700 0.033 0.000 0.936 62 c N 0.446 119.075 118.600 0.048 0.000 2.580 62 c HA -0.084 4.518 4.570 0.055 0.000 0.371 62 c C 0.446 174.555 174.090 0.032 0.000 1.308 62 c CA 0.675 57.031 56.329 0.045 0.000 2.428 62 c CB 0.208 42.742 42.510 0.039 0.000 2.529 62 c HN -0.104 8.150 8.230 0.040 0.000 0.657 63 K N -0.122 120.295 120.400 0.028 0.000 3.851 63 K HA -0.107 4.223 4.320 0.018 0.000 0.284 63 K C -2.229 174.383 176.600 0.019 0.000 1.048 63 K CA -0.172 56.127 56.287 0.020 0.000 0.862 63 K CB -1.704 30.806 32.500 0.016 0.000 1.439 63 K HN 0.380 8.649 8.250 0.031 0.000 0.446 64 P HA 0.123 4.556 4.420 0.022 0.000 0.274 64 P C -1.078 176.230 177.300 0.013 0.000 1.260 64 P CA -0.433 62.678 63.100 0.018 0.000 0.793 64 P CB 0.789 32.499 31.700 0.017 0.000 1.048 65 S N -1.742 113.965 115.700 0.011 0.000 2.579 65 S HA 0.090 4.563 4.470 0.006 0.000 0.290 65 S C -0.982 173.622 174.600 0.006 0.000 1.123 65 S CA -0.578 57.626 58.200 0.008 0.000 0.894 65 S CB 1.230 64.435 63.200 0.008 0.000 1.095 65 S HN -0.407 7.910 8.310 0.013 0.000 0.450 66 E N 3.026 123.229 120.200 0.004 0.000 2.481 66 E HA -0.112 4.240 4.350 0.003 0.000 0.195 66 E C 0.291 176.893 176.600 0.003 0.000 1.047 66 E CA 0.886 57.288 56.400 0.003 0.000 0.867 66 E CB -0.177 29.523 29.700 0.001 0.000 0.858 66 E HN 0.495 8.857 8.360 0.004 0.000 0.513 67 D N -0.953 119.449 120.400 0.004 0.000 2.162 67 D HA -0.101 4.540 4.640 0.003 0.000 0.203 67 D C 0.734 177.036 176.300 0.004 0.000 0.967 67 D CA 1.697 55.700 54.000 0.003 0.000 0.840 67 D CB -0.012 40.790 40.800 0.003 0.000 0.972 67 D HN -0.431 7.876 8.370 0.004 0.066 0.482 68 D N 0.199 120.602 120.400 0.006 0.000 2.036 68 D HA -0.042 4.601 4.640 0.006 0.000 0.236 68 D C 0.260 176.563 176.300 0.007 0.000 0.976 68 D CA 1.773 55.777 54.000 0.007 0.000 0.918 68 D CB 0.394 41.199 40.800 0.009 0.000 1.094 68 D HN -0.008 8.366 8.370 0.006 0.000 0.459 69 K N -0.045 120.360 120.400 0.008 0.000 2.687 69 K HA 0.161 4.485 4.320 0.006 0.000 0.249 69 K C -1.338 175.267 176.600 0.008 0.000 0.994 69 K CA 0.205 56.496 56.287 0.008 0.000 0.913 69 K CB 0.402 32.908 32.500 0.009 0.000 1.202 69 K HN 0.219 8.475 8.250 0.010 0.000 0.460 70 E N 3.650 123.854 120.200 0.005 0.000 2.866 70 E HA 0.031 4.384 4.350 0.005 0.000 0.149 70 E C -0.722 175.878 176.600 0.000 0.000 0.884 70 E CA 0.266 56.669 56.400 0.004 0.000 1.393 70 E CB 0.797 30.500 29.700 0.005 0.000 0.986 70 E HN 0.218 8.581 8.360 0.004 0.000 0.440 71 N N 0.000 118.700 118.700 0.000 0.000 0.000 71 N HA 0.000 4.739 4.740 -0.001 0.000 0.000 71 N CA 0.000 53.049 53.050 -0.002 0.000 0.000 71 N CB 0.000 38.485 38.487 -0.004 0.000 0.000 71 N HN 0.000 8.381 8.380 0.002 0.000 0.000