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 1x4p_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVGT IDQLVKRVIE GSLSPKERTL LKEDPAYWFL SDENSLEYKY DATA SEQUENCE YKLKLAEMQR SGPSSG 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 0.244 1 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N -1.436 114.265 115.700 0.003 0.000 3.640 2 S HA 0.184 4.656 4.470 0.002 0.000 0.246 2 S C -0.010 174.591 174.600 0.002 0.000 1.133 2 S CA 0.574 58.775 58.200 0.002 0.000 0.882 2 S CB 0.441 63.643 63.200 0.003 0.000 1.015 2 S HN 0.703 9.014 8.310 0.003 0.000 0.469 3 S N 0.323 116.024 115.700 0.002 0.000 2.663 3 S HA 0.090 4.561 4.470 0.003 0.000 0.264 3 S C -0.405 174.197 174.600 0.003 0.000 1.112 3 S CA -0.189 58.012 58.200 0.002 0.000 0.823 3 S CB 1.582 64.783 63.200 0.002 0.000 1.111 3 S HN 0.018 8.329 8.310 0.003 0.000 0.476 4 G N 1.043 109.846 108.800 0.004 0.000 2.295 4 G HA2 -0.049 3.913 3.960 0.004 0.000 0.195 4 G HA3 -0.049 3.913 3.960 0.004 0.000 0.195 4 G C -1.314 173.590 174.900 0.006 0.000 1.269 4 G CA -0.473 44.630 45.100 0.004 0.000 1.170 4 G HN 0.192 8.484 8.290 0.004 0.000 0.511 5 S N 0.421 116.124 115.700 0.005 0.000 2.745 5 S HA 0.242 4.719 4.470 0.011 0.000 0.292 5 S C -0.774 173.827 174.600 0.002 0.000 1.133 5 S CA -0.370 57.834 58.200 0.006 0.000 0.998 5 S CB 0.887 64.090 63.200 0.004 0.000 1.087 5 S HN 0.189 8.502 8.310 0.004 0.000 0.551 6 S N 1.520 117.220 115.700 0.000 0.000 2.775 6 S HA 0.173 4.634 4.470 -0.015 0.000 0.277 6 S C -1.023 173.553 174.600 -0.039 0.000 1.156 6 S CA 0.254 58.446 58.200 -0.013 0.000 1.081 6 S CB 1.042 64.241 63.200 -0.001 0.000 1.054 6 S HN 0.159 8.472 8.310 0.005 0.000 0.482 7 G N 2.454 111.222 108.800 -0.054 0.000 2.800 7 G HA2 0.312 4.206 3.960 -0.109 0.000 0.340 7 G HA3 0.312 4.233 3.960 -0.065 0.000 0.340 7 G C -0.848 173.955 174.900 -0.161 0.000 1.089 7 G CA -0.558 44.485 45.100 -0.094 0.000 1.144 7 G HN 0.101 8.368 8.290 -0.038 0.000 0.461 8 V N -2.092 117.648 119.914 -0.290 0.000 5.176 8 V HA -0.547 3.298 4.120 -0.458 0.000 0.252 8 V C -0.217 175.766 176.094 -0.185 0.000 0.665 8 V CA 0.030 62.063 62.300 -0.445 0.000 0.654 8 V CB -0.922 30.239 31.823 -1.103 0.000 0.440 8 V HN 0.069 8.093 8.190 -0.277 0.000 0.806 9 G N -0.959 107.785 108.800 -0.093 0.000 2.490 9 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.211 9 G HA3 -0.074 3.877 3.960 -0.015 0.000 0.211 9 G C 0.761 175.671 174.900 0.016 0.000 1.159 9 G CA 1.098 46.187 45.100 -0.020 0.000 0.819 9 G HN -0.109 8.114 8.290 -0.102 0.006 0.539 10 T N 3.572 118.137 114.554 0.017 0.000 2.668 10 T HA -0.310 4.084 4.350 0.074 0.000 0.262 10 T C 1.998 176.782 174.700 0.139 0.000 1.045 10 T CA 4.037 66.183 62.100 0.076 0.000 1.152 10 T CB -0.404 68.500 68.868 0.061 0.000 0.864 10 T HN -0.289 7.943 8.240 -0.013 0.000 0.419 11 I N 0.360 121.012 120.570 0.136 0.000 2.087 11 I HA -0.581 3.770 4.170 0.300 0.000 0.240 11 I C 1.321 177.537 176.117 0.166 0.000 1.054 11 I CA 4.702 66.116 61.300 0.190 0.000 1.311 11 I CB -0.513 37.536 38.000 0.081 0.000 1.024 11 I HN -0.107 8.142 8.210 0.066 0.000 0.402 12 D N -1.856 118.628 120.400 0.139 0.000 2.191 12 D HA -0.450 4.277 4.640 0.145 0.000 0.195 12 D C 2.013 178.370 176.300 0.094 0.000 1.003 12 D CA 3.327 57.404 54.000 0.129 0.000 0.867 12 D CB -0.252 40.618 40.800 0.117 0.000 0.926 12 D HN -0.011 8.423 8.370 0.107 0.000 0.450 13 Q N -1.595 118.263 119.800 0.096 0.000 2.107 13 Q HA -0.157 4.221 4.340 0.064 0.000 0.195 13 Q C 2.482 178.539 176.000 0.095 0.000 0.964 13 Q CA 2.050 57.902 55.803 0.083 0.000 0.833 13 Q CB 0.652 29.436 28.738 0.078 0.000 0.910 13 Q HN -0.448 7.743 8.270 0.104 0.141 0.465 14 L N 0.979 122.285 121.223 0.138 0.000 1.963 14 L HA -0.421 3.982 4.340 0.105 0.000 0.220 14 L C 2.000 178.939 176.870 0.115 0.000 1.076 14 L CA 3.228 58.151 54.840 0.138 0.000 0.772 14 L CB -0.490 41.693 42.059 0.206 0.000 0.892 14 L HN 0.164 8.384 8.230 0.164 0.108 0.435 15 V N -1.776 118.226 119.914 0.147 0.000 2.236 15 V HA -0.673 3.497 4.120 0.083 0.000 0.255 15 V C 1.585 177.695 176.094 0.028 0.000 1.068 15 V CA 4.747 67.093 62.300 0.077 0.000 1.044 15 V CB -0.887 30.957 31.823 0.034 0.000 0.653 15 V HN -0.022 8.282 8.190 0.191 0.000 0.448 16 K N -2.239 118.179 120.400 0.030 0.000 2.127 16 K HA -0.456 3.864 4.320 -0.001 0.000 0.212 16 K C 1.871 178.479 176.600 0.012 0.000 1.050 16 K CA 3.314 59.610 56.287 0.014 0.000 0.929 16 K CB -0.428 32.085 32.500 0.022 0.000 0.715 16 K HN -0.386 7.891 8.250 0.046 0.000 0.457 17 R N -1.905 118.610 120.500 0.024 0.000 2.082 17 R HA -0.326 4.022 4.340 0.014 0.000 0.228 17 R C 2.211 178.516 176.300 0.008 0.000 1.140 17 R CA 2.960 59.071 56.100 0.018 0.000 0.920 17 R CB -0.214 30.100 30.300 0.023 0.000 0.828 17 R HN 0.030 8.200 8.270 0.039 0.123 0.430 18 V N -3.458 116.464 119.914 0.014 0.000 2.613 18 V HA -0.352 3.770 4.120 0.004 0.000 0.259 18 V C 1.113 177.198 176.094 -0.014 0.000 1.099 18 V CA 2.929 65.231 62.300 0.005 0.000 1.115 18 V CB -0.423 31.413 31.823 0.022 0.000 0.686 18 V HN -0.748 7.459 8.190 0.029 0.000 0.481 19 I N -0.448 120.110 120.570 -0.019 0.000 2.270 19 I HA -0.210 3.938 4.170 -0.036 0.000 0.239 19 I C 1.720 177.827 176.117 -0.018 0.000 1.080 19 I CA 2.287 63.571 61.300 -0.027 0.000 1.383 19 I CB -0.025 37.956 38.000 -0.032 0.000 1.097 19 I HN -0.283 7.748 8.210 -0.010 0.173 0.420 20 E N -2.948 117.246 120.200 -0.010 0.000 2.482 20 E HA -0.071 4.274 4.350 -0.010 0.000 0.196 20 E C 1.585 178.182 176.600 -0.005 0.000 1.047 20 E CA 0.574 56.969 56.400 -0.007 0.000 0.869 20 E CB 0.304 30.002 29.700 -0.003 0.000 0.836 20 E HN -0.073 8.282 8.360 -0.007 0.000 0.520 21 G N -0.503 108.293 108.800 -0.005 0.000 2.189 21 G HA2 -0.399 3.558 3.960 -0.005 0.000 0.267 21 G HA3 -0.399 3.558 3.960 -0.005 0.000 0.267 21 G C -0.047 174.852 174.900 -0.001 0.000 0.975 21 G CA 0.913 46.010 45.100 -0.004 0.000 0.644 21 G HN 0.365 8.581 8.290 -0.006 0.070 0.537 22 S N -1.296 114.404 115.700 0.001 0.000 2.428 22 S HA -0.321 4.150 4.470 0.003 0.000 0.240 22 S C 0.293 174.895 174.600 0.003 0.000 1.036 22 S CA 2.252 60.454 58.200 0.003 0.000 1.009 22 S CB 0.300 63.504 63.200 0.007 0.000 0.803 22 S HN -0.120 8.082 8.310 0.001 0.108 0.486 23 L N -3.289 117.935 121.223 0.002 0.000 2.325 23 L HA 0.316 4.656 4.340 0.001 0.000 0.278 23 L C -0.588 176.280 176.870 -0.005 0.000 1.023 23 L CA -1.046 53.793 54.840 -0.002 0.000 0.811 23 L CB 2.044 44.100 42.059 -0.005 0.000 1.249 23 L HN -0.810 7.364 8.230 0.001 0.057 0.431 24 S N 1.872 117.569 115.700 -0.006 0.000 2.572 24 S HA -0.007 4.460 4.470 -0.004 0.000 0.267 24 S C 0.172 174.767 174.600 -0.009 0.000 1.361 24 S CA -0.225 57.971 58.200 -0.006 0.000 1.009 24 S CB 0.558 63.754 63.200 -0.006 0.000 0.888 24 S HN 0.275 8.583 8.310 -0.004 0.000 0.553 25 P HA -0.056 4.360 4.420 -0.006 0.000 0.219 25 P C 1.130 178.424 177.300 -0.011 0.000 1.150 25 P CA 2.271 65.367 63.100 -0.007 0.000 0.814 25 P CB 0.323 32.021 31.700 -0.004 0.000 0.787 26 K N -1.364 119.029 120.400 -0.011 0.000 2.062 26 K HA -0.149 4.163 4.320 -0.013 0.000 0.205 26 K C 2.129 178.715 176.600 -0.024 0.000 1.051 26 K CA 2.281 58.560 56.287 -0.014 0.000 0.941 26 K CB -0.751 31.743 32.500 -0.009 0.000 0.719 26 K HN 0.025 8.270 8.250 -0.009 0.000 0.440 27 E N -1.799 118.386 120.200 -0.026 0.000 2.086 27 E HA -0.399 3.932 4.350 -0.033 0.000 0.200 27 E C 2.527 179.083 176.600 -0.074 0.000 1.012 27 E CA 3.695 60.071 56.400 -0.040 0.000 0.812 27 E CB -0.523 29.158 29.700 -0.032 0.000 0.743 27 E HN 0.263 8.612 8.360 -0.019 0.000 0.453 28 R N -2.155 118.305 120.500 -0.067 0.000 2.097 28 R HA -0.316 3.939 4.340 -0.141 0.000 0.236 28 R C 2.554 178.790 176.300 -0.106 0.000 1.135 28 R CA 3.173 59.219 56.100 -0.091 0.000 0.934 28 R CB -0.243 30.039 30.300 -0.031 0.000 0.846 28 R HN -0.772 7.467 8.270 -0.043 0.004 0.431 29 T N 0.932 115.451 114.554 -0.059 0.000 2.737 29 T HA -0.289 4.032 4.350 -0.049 0.000 0.269 29 T C 2.488 177.151 174.700 -0.062 0.000 1.040 29 T CA 4.069 66.139 62.100 -0.050 0.000 1.142 29 T CB -0.376 68.477 68.868 -0.024 0.000 0.861 29 T HN -0.583 7.632 8.240 -0.040 0.000 0.456 30 L N -0.485 120.701 121.223 -0.061 0.000 2.141 30 L HA -0.315 4.008 4.340 -0.028 0.000 0.209 30 L C 1.857 178.687 176.870 -0.066 0.000 1.094 30 L CA 2.464 57.276 54.840 -0.046 0.000 0.763 30 L CB -0.577 41.464 42.059 -0.029 0.000 0.908 30 L HN -0.237 7.850 8.230 -0.058 0.108 0.437 31 L N -2.770 118.353 121.223 -0.167 0.000 2.051 31 L HA -0.462 3.740 4.340 -0.230 0.000 0.214 31 L C 2.226 179.017 176.870 -0.133 0.000 1.076 31 L CA 2.974 57.618 54.840 -0.328 0.000 0.758 31 L CB -1.103 40.499 42.059 -0.762 0.000 0.890 31 L HN -0.227 7.760 8.230 -0.179 0.136 0.433 32 K N -3.594 116.726 120.400 -0.134 0.000 2.147 32 K HA -0.216 4.044 4.320 -0.100 0.000 0.205 32 K C 1.293 177.887 176.600 -0.009 0.000 1.049 32 K CA 2.359 58.600 56.287 -0.076 0.000 0.936 32 K CB -0.388 32.071 32.500 -0.069 0.000 0.722 32 K HN -0.680 7.468 8.250 -0.153 0.010 0.446 33 E N -2.643 117.557 120.200 -0.001 0.000 2.418 33 E HA -0.122 4.237 4.350 0.014 0.000 0.197 33 E C 0.179 176.803 176.600 0.041 0.000 1.026 33 E CA 0.726 57.136 56.400 0.017 0.000 0.862 33 E CB -0.098 29.608 29.700 0.010 0.000 0.799 33 E HN -0.479 7.729 8.360 -0.020 0.141 0.518 34 D N -1.132 119.316 120.400 0.081 0.000 2.193 34 D HA 0.253 4.932 4.640 0.064 0.000 0.249 34 D C -0.529 175.812 176.300 0.068 0.000 1.034 34 D CA -3.123 50.937 54.000 0.101 0.000 0.902 34 D CB 1.345 42.269 40.800 0.208 0.000 1.182 34 D HN -0.610 7.614 8.370 0.090 0.200 0.436 35 P HA -0.141 4.342 4.420 0.105 0.000 0.219 35 P C 0.340 177.663 177.300 0.040 0.000 1.150 35 P CA 1.561 64.697 63.100 0.061 0.000 0.814 35 P CB 0.471 32.195 31.700 0.039 0.000 0.787 36 A N -2.239 120.484 122.820 -0.161 0.000 2.024 36 A HA -0.159 4.057 4.320 -0.173 0.000 0.220 36 A C 0.284 177.447 177.584 -0.701 0.000 1.164 36 A CA 1.797 53.586 52.037 -0.412 0.000 0.643 36 A CB -0.323 18.273 19.000 -0.673 0.000 0.806 36 A HN 0.235 8.280 8.150 -0.144 0.019 0.451 37 Y N -4.236 115.855 120.300 -0.349 0.000 2.724 37 Y HA 0.231 3.909 4.550 -1.454 0.000 0.370 37 Y C -0.072 175.347 175.900 -0.803 0.000 0.978 37 Y CA -1.883 55.702 58.100 -0.858 0.000 1.443 37 Y CB -1.529 36.565 38.460 -0.609 0.000 1.386 37 Y HN -0.858 7.219 8.280 -0.285 0.032 0.557 38 W N -0.899 120.139 121.300 -0.436 0.000 2.453 38 W HA -0.226 4.331 4.660 -0.171 0.000 0.289 38 W C 0.239 176.647 176.519 -0.184 0.000 1.215 38 W CA 1.151 58.361 57.345 -0.224 0.000 1.297 38 W CB -0.721 28.682 29.460 -0.096 0.000 1.113 38 W HN -0.709 7.055 8.180 -0.587 0.064 0.551 39 F N -2.017 117.385 119.950 -0.914 0.000 2.250 39 F HA -0.365 3.907 4.527 -0.425 0.000 0.301 39 F C 0.883 176.637 175.800 -0.077 0.000 1.077 39 F CA 0.480 58.020 58.000 -0.766 0.000 1.348 39 F CB -1.535 36.792 39.000 -1.121 0.000 1.040 39 F HN -0.445 6.495 8.300 -2.266 0.000 0.509 40 L N -2.066 118.972 121.223 -0.308 0.000 2.011 40 L HA -0.472 4.018 4.340 0.249 0.000 0.225 40 L C 1.500 178.494 176.870 0.208 0.000 1.084 40 L CA 2.307 57.155 54.840 0.013 0.000 0.791 40 L CB -0.477 41.422 42.059 -0.268 0.000 0.898 40 L HN -0.778 6.742 8.230 -1.119 0.038 0.440 41 S N -3.050 112.701 115.700 0.084 0.000 2.383 41 S HA -0.209 4.300 4.470 0.064 0.000 0.227 41 S C 0.157 174.744 174.600 -0.022 0.000 1.026 41 S CA 2.019 60.255 58.200 0.061 0.000 0.981 41 S CB 0.657 63.899 63.200 0.069 0.000 0.818 41 S HN -0.630 7.713 8.310 0.045 -0.006 0.472 42 D N 0.095 120.514 120.400 0.032 0.000 2.382 42 D HA -0.018 4.599 4.640 -0.038 0.000 0.240 42 D C -1.032 174.945 176.300 -0.538 0.000 1.146 42 D CA 0.881 54.854 54.000 -0.045 0.000 0.897 42 D CB 1.170 42.125 40.800 0.259 0.000 1.197 42 D HN -0.643 7.738 8.370 0.162 0.087 0.432 43 E N -0.298 119.624 120.200 -0.463 0.000 2.441 43 E HA -0.031 3.320 4.350 -1.665 0.000 0.207 43 E C 0.920 177.433 176.600 -0.146 0.000 0.803 43 E CA 0.673 56.667 56.400 -0.675 0.000 1.240 43 E CB 1.319 30.767 29.700 -0.420 0.000 1.233 43 E HN -0.005 8.232 8.360 -0.205 0.000 0.590 44 N N 0.566 119.237 118.700 -0.047 0.000 2.652 44 N HA -0.047 4.721 4.740 0.047 0.000 0.259 44 N C -1.240 174.320 175.510 0.083 0.000 1.240 44 N CA 0.208 53.279 53.050 0.035 0.000 0.951 44 N CB -0.239 38.267 38.487 0.032 0.000 1.281 44 N HN -0.515 7.964 8.380 -0.064 -0.137 0.507 45 S N -1.901 113.866 115.700 0.111 0.000 2.745 45 S HA 0.183 4.736 4.470 0.138 0.000 0.306 45 S C -0.784 173.882 174.600 0.110 0.000 1.137 45 S CA -0.931 57.353 58.200 0.140 0.000 0.900 45 S CB 2.131 65.452 63.200 0.203 0.000 1.176 45 S HN -0.213 8.037 8.310 0.103 0.121 0.520 46 L N 0.346 121.596 121.223 0.045 0.000 2.189 46 L HA 0.180 4.564 4.340 0.074 0.000 0.199 46 L C 0.726 177.491 176.870 -0.176 0.000 1.074 46 L CA 2.878 57.713 54.840 -0.009 0.000 0.783 46 L CB -0.394 41.642 42.059 -0.037 0.000 0.955 46 L HN 0.246 8.510 8.230 0.056 0.000 0.460 47 E N -2.427 117.530 120.200 -0.406 0.000 2.171 47 E HA -0.385 3.446 4.350 -0.866 0.000 0.197 47 E C 2.192 178.161 176.600 -1.051 0.000 0.997 47 E CA 3.372 59.214 56.400 -0.931 0.000 0.810 47 E CB -0.471 28.447 29.700 -1.303 0.000 0.738 47 E HN 0.293 8.484 8.360 -0.281 0.000 0.467 48 Y N -1.313 118.613 120.300 -0.623 0.000 2.420 48 Y HA -0.208 4.258 4.550 -0.140 0.000 0.292 48 Y C 0.973 176.888 175.900 0.024 0.000 1.119 48 Y CA 2.198 60.198 58.100 -0.167 0.000 1.229 48 Y CB 0.332 38.836 38.460 0.074 0.000 1.026 48 Y HN -0.684 7.445 8.280 -0.209 0.026 0.554 49 K N -0.477 120.013 120.400 0.151 0.000 2.280 49 K HA -0.359 4.061 4.320 0.166 0.000 0.202 49 K C 2.016 178.687 176.600 0.117 0.000 1.047 49 K CA 3.101 59.487 56.287 0.165 0.000 0.942 49 K CB -0.355 32.267 32.500 0.203 0.000 0.739 49 K HN -0.114 8.044 8.250 0.118 0.163 0.457 50 Y N -0.701 119.503 120.300 -0.160 0.000 2.190 50 Y HA -0.271 4.213 4.550 -0.110 0.000 0.290 50 Y C 1.479 177.299 175.900 -0.132 0.000 1.115 50 Y CA 2.071 60.089 58.100 -0.136 0.000 1.107 50 Y CB -0.087 38.289 38.460 -0.139 0.000 1.033 50 Y HN -0.759 7.603 8.280 0.208 0.043 0.502 51 Y N -1.559 118.696 120.300 -0.074 0.000 2.219 51 Y HA -0.477 4.056 4.550 -0.028 0.000 0.283 51 Y C 0.950 176.739 175.900 -0.184 0.000 1.191 51 Y CA 3.129 61.166 58.100 -0.105 0.000 1.199 51 Y CB -0.031 38.391 38.460 -0.063 0.000 0.972 51 Y HN -0.758 7.584 8.280 0.104 0.000 0.527 52 K N -4.793 115.410 120.400 -0.327 0.000 2.166 52 K HA -0.029 4.018 4.320 -0.455 0.000 0.201 52 K C 1.698 178.160 176.600 -0.231 0.000 1.052 52 K CA 0.817 56.894 56.287 -0.350 0.000 0.969 52 K CB 0.555 32.871 32.500 -0.306 0.000 0.761 52 K HN -0.664 7.405 8.250 -0.248 0.032 0.459 53 L N 0.553 121.666 121.223 -0.183 0.000 2.004 53 L HA -0.064 4.190 4.340 -0.144 0.000 0.205 53 L C 1.187 177.947 176.870 -0.184 0.000 1.089 53 L CA 3.367 58.102 54.840 -0.174 0.000 0.756 53 L CB -0.788 41.146 42.059 -0.209 0.000 0.900 53 L HN -0.488 7.546 8.230 -0.162 0.099 0.440 54 K N -0.972 119.310 120.400 -0.197 0.000 2.242 54 K HA -0.327 4.127 4.320 -0.160 -0.230 0.206 54 K C 2.694 179.211 176.600 -0.137 0.000 1.045 54 K CA 2.875 59.070 56.287 -0.153 0.000 0.930 54 K CB -0.770 31.677 32.500 -0.088 0.000 0.726 54 K HN -0.202 7.834 8.250 -0.220 0.082 0.462 55 L N -2.420 118.690 121.223 -0.187 0.000 2.095 55 L HA -0.183 4.055 4.340 -0.169 0.000 0.204 55 L C 1.211 177.984 176.870 -0.161 0.000 1.080 55 L CA 2.727 57.441 54.840 -0.210 0.000 0.759 55 L CB -0.374 41.464 42.059 -0.369 0.000 0.914 55 L HN -0.681 7.378 8.230 -0.217 0.041 0.439 56 A N -1.442 121.285 122.820 -0.155 0.000 1.902 56 A HA -0.352 3.903 4.320 -0.108 0.000 0.217 56 A C 2.110 179.639 177.584 -0.092 0.000 1.181 56 A CA 3.266 55.235 52.037 -0.114 0.000 0.623 56 A CB -0.963 17.975 19.000 -0.103 0.000 0.818 56 A HN 0.113 8.058 8.150 -0.175 0.100 0.443 57 E N -2.365 117.777 120.200 -0.097 0.000 2.112 57 E HA -0.220 4.089 4.350 -0.069 0.000 0.190 57 E C 2.321 178.880 176.600 -0.069 0.000 0.979 57 E CA 2.486 58.838 56.400 -0.080 0.000 0.814 57 E CB -0.280 29.367 29.700 -0.087 0.000 0.762 57 E HN -0.233 8.058 8.360 -0.114 0.000 0.460 58 M N -1.344 118.210 119.600 -0.076 0.000 2.349 58 M HA -0.153 4.296 4.480 -0.051 0.000 0.266 58 M C 1.733 177.998 176.300 -0.058 0.000 1.076 58 M CA 2.176 57.439 55.300 -0.062 0.000 1.126 58 M CB -0.291 32.272 32.600 -0.063 0.000 1.392 58 M HN -0.392 7.766 8.290 -0.092 0.076 0.440 59 Q N -2.562 117.196 119.800 -0.069 0.000 2.062 59 Q HA -0.222 4.085 4.340 -0.055 0.000 0.196 59 Q C 2.372 178.343 176.000 -0.048 0.000 0.967 59 Q CA 2.635 58.402 55.803 -0.061 0.000 0.832 59 Q CB 0.345 29.039 28.738 -0.073 0.000 0.899 59 Q HN 0.096 8.193 8.270 -0.083 0.123 0.442 60 R N -1.767 118.703 120.500 -0.049 0.000 2.066 60 R HA -0.159 4.159 4.340 -0.036 0.000 0.232 60 R C 1.225 177.505 176.300 -0.034 0.000 1.131 60 R CA 2.419 58.495 56.100 -0.040 0.000 0.955 60 R CB 0.087 30.363 30.300 -0.041 0.000 0.851 60 R HN -0.598 7.637 8.270 -0.057 0.000 0.432 61 S N 0.908 116.586 115.700 -0.037 0.000 2.416 61 S HA -0.041 4.413 4.470 -0.028 0.000 0.287 61 S C -0.649 173.934 174.600 -0.028 0.000 1.139 61 S CA 0.608 58.789 58.200 -0.031 0.000 1.058 61 S CB 0.115 63.295 63.200 -0.033 0.000 0.967 61 S HN -0.478 7.806 8.310 -0.043 0.000 0.495 62 G N 6.086 114.871 108.800 -0.024 0.000 1.672 62 G HA2 -0.152 3.798 3.960 -0.018 0.000 0.110 62 G HA3 -0.152 3.795 3.960 -0.022 0.000 0.110 62 G C -2.768 172.121 174.900 -0.018 0.000 1.946 62 G CA -0.099 44.989 45.100 -0.020 0.000 1.302 62 G HN -0.203 8.074 8.290 -0.022 0.000 0.416 63 P HA 0.204 4.616 4.420 -0.015 0.000 0.272 63 P C -1.378 175.912 177.300 -0.017 0.000 1.240 63 P CA -0.566 62.523 63.100 -0.017 0.000 0.791 63 P CB 0.600 32.288 31.700 -0.019 0.000 0.978 64 S N 0.087 115.779 115.700 -0.014 0.000 2.549 64 S HA -0.064 4.398 4.470 -0.013 0.000 0.283 64 S C -0.413 174.178 174.600 -0.014 0.000 1.320 64 S CA 0.785 58.977 58.200 -0.013 0.000 1.058 64 S CB 0.147 63.340 63.200 -0.011 0.000 0.882 64 S HN -0.007 8.295 8.310 -0.013 0.000 0.498 65 S N 2.788 118.479 115.700 -0.015 0.000 2.612 65 S HA 0.141 4.603 4.470 -0.014 0.000 0.167 65 S C -1.219 173.372 174.600 -0.014 0.000 0.961 65 S CA 0.597 58.788 58.200 -0.015 0.000 1.085 65 S CB 0.537 63.726 63.200 -0.019 0.000 1.477 65 S HN 0.229 8.531 8.310 -0.014 0.000 0.413 66 G N 0.000 108.793 108.800 -0.012 0.000 5.446 66 G HA2 0.000 nan 3.960 nan 0.000 0.244 66 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 66 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 66 G HN 0.000 8.283 8.290 -0.011 0.000 0.925