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 1z2g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTETDKKQEQ ENHAECEDKP KPCCVcKPEK EERDTcILFN GQDSEKcKEF DATA SEQUENCE IEKYKEcMKG YGFEVPSAN 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 M HA 0.000 4.479 4.480 -0.001 0.000 0.000 1 M C 0.000 176.299 176.300 -0.002 0.000 0.000 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.000 1 M CB 0.000 32.599 32.600 -0.002 0.000 0.000 2 T N 1.750 116.303 114.554 -0.002 0.000 2.624 2 T HA -0.487 3.862 4.350 -0.002 0.000 0.268 2 T C 1.088 175.786 174.700 -0.002 0.000 1.041 2 T CA 3.707 65.806 62.100 -0.002 0.000 1.159 2 T CB -0.185 68.682 68.868 -0.002 0.000 0.863 2 T HN 0.313 8.551 8.240 -0.002 0.000 0.434 3 E N -2.051 118.147 120.200 -0.002 0.000 2.268 3 E HA -0.162 4.187 4.350 -0.003 0.000 0.195 3 E C 1.739 178.337 176.600 -0.002 0.000 0.995 3 E CA 2.178 58.576 56.400 -0.003 0.000 0.836 3 E CB -1.015 28.683 29.700 -0.002 0.000 0.763 3 E HN 0.458 8.817 8.360 -0.002 0.000 0.491 4 T N 1.204 115.756 114.554 -0.002 0.000 2.788 4 T HA -0.286 4.063 4.350 -0.002 0.000 0.268 4 T C 0.806 175.505 174.700 -0.002 0.000 1.044 4 T CA 2.975 65.074 62.100 -0.002 0.000 1.139 4 T CB 0.114 68.981 68.868 -0.001 0.000 0.867 4 T HN -0.295 7.785 8.240 -0.002 0.159 0.454 5 D N 3.024 123.423 120.400 -0.002 0.000 2.128 5 D HA -0.116 4.523 4.640 -0.002 0.000 0.213 5 D C 0.113 176.411 176.300 -0.003 0.000 0.983 5 D CA 2.008 56.007 54.000 -0.002 0.000 0.889 5 D CB 0.348 41.147 40.800 -0.002 0.000 1.018 5 D HN -0.357 7.890 8.370 -0.002 0.122 0.448 6 K N -0.232 120.166 120.400 -0.003 0.000 1.985 6 K HA -0.131 4.186 4.320 -0.005 0.000 0.234 6 K C 0.392 176.988 176.600 -0.005 0.000 1.140 6 K CA 0.981 57.265 56.287 -0.005 0.000 1.141 6 K CB -1.855 30.642 32.500 -0.004 0.000 1.165 6 K HN -0.157 8.091 8.250 -0.003 0.000 0.301 7 K N 3.682 124.078 120.400 -0.006 0.000 3.332 7 K HA 0.188 4.504 4.320 -0.007 0.000 0.254 7 K C 0.206 176.801 176.600 -0.009 0.000 1.304 7 K CA 0.042 56.325 56.287 -0.007 0.000 1.215 7 K CB 1.160 33.657 32.500 -0.006 0.000 2.064 7 K HN 0.122 8.326 8.250 -0.006 0.043 0.423 8 Q N -2.475 117.319 119.800 -0.010 0.000 2.553 8 Q HA 0.195 4.526 4.340 -0.014 0.000 0.293 8 Q C -1.257 174.737 176.000 -0.010 0.000 1.038 8 Q CA -0.535 55.260 55.803 -0.013 0.000 0.777 8 Q CB 2.594 31.321 28.738 -0.018 0.000 1.487 8 Q HN 0.082 8.347 8.270 -0.008 0.000 0.426 9 E N -1.122 119.071 120.200 -0.011 0.000 2.121 9 E HA 0.014 4.361 4.350 -0.004 0.000 0.194 9 E C 0.152 176.749 176.600 -0.006 0.000 0.940 9 E CA 0.093 56.490 56.400 -0.006 0.000 0.884 9 E CB 0.171 29.869 29.700 -0.004 0.000 0.874 9 E HN 0.364 8.715 8.360 -0.015 0.000 0.471 10 Q N -1.980 117.814 119.800 -0.010 0.000 2.481 10 Q HA -0.302 4.028 4.340 -0.015 0.000 0.283 10 Q C -0.465 175.539 176.000 0.007 0.000 1.292 10 Q CA 0.137 55.936 55.803 -0.007 0.000 0.819 10 Q CB -1.442 27.291 28.738 -0.007 0.000 1.202 10 Q HN -0.075 8.187 8.270 -0.013 0.000 0.446 11 E N 0.960 121.165 120.200 0.010 0.000 2.045 11 E HA -0.095 4.264 4.350 0.015 0.000 0.190 11 E C -0.445 176.173 176.600 0.029 0.000 0.968 11 E CA 0.963 57.372 56.400 0.016 0.000 0.813 11 E CB 0.790 30.498 29.700 0.013 0.000 0.780 11 E HN 0.371 9.198 8.360 0.005 -0.464 0.455 12 N N -0.586 118.136 118.700 0.036 0.000 2.430 12 N HA 0.062 4.841 4.740 0.065 0.000 0.290 12 N C -0.320 175.250 175.510 0.100 0.000 1.063 12 N CA 0.150 53.236 53.050 0.060 0.000 0.883 12 N CB 0.980 39.493 38.487 0.044 0.000 1.465 12 N HN -0.512 8.031 8.380 0.026 -0.148 0.493 13 H N 5.629 124.701 119.070 0.003 0.000 2.399 13 H HA 0.011 4.569 4.556 0.003 0.000 0.300 13 H C 0.096 175.426 175.328 0.003 0.000 1.048 13 H CA 1.143 57.193 56.048 0.003 0.000 1.370 13 H CB 0.719 30.483 29.762 0.003 0.000 1.428 13 H HN 0.289 8.678 8.280 0.182 0.000 0.534 14 A N 0.822 123.708 122.820 0.109 0.000 2.981 14 A HA 0.013 4.320 4.320 -0.022 0.000 0.280 14 A C -0.456 177.156 177.584 0.045 0.000 1.743 14 A CA -0.564 51.485 52.037 0.020 0.000 1.430 14 A CB -1.608 17.380 19.000 -0.021 0.000 1.085 14 A HN -0.087 8.124 8.150 0.101 0.000 0.597 15 E N 2.252 122.494 120.200 0.070 0.000 2.778 15 E HA -0.108 4.378 4.350 0.045 -0.109 0.318 15 E C 0.106 176.725 176.600 0.032 0.000 1.309 15 E CA -0.517 55.914 56.400 0.052 0.000 1.419 15 E CB -2.701 27.036 29.700 0.062 0.000 1.150 15 E HN -0.019 8.357 8.360 0.115 0.054 0.492 16 C N -1.058 118.255 119.300 0.021 0.000 2.435 16 C HA -0.190 4.276 4.460 0.010 0.000 0.279 16 C C 1.200 176.198 174.990 0.013 0.000 1.321 16 C CA 0.727 59.752 59.018 0.013 0.000 1.752 16 C CB 0.945 28.689 27.740 0.007 0.000 1.959 16 C HN -0.040 8.137 8.230 0.022 0.066 0.500 17 E N 0.910 121.120 120.200 0.015 0.000 2.222 17 E HA -0.077 4.280 4.350 0.012 0.000 0.312 17 E C -1.558 175.052 176.600 0.015 0.000 1.263 17 E CA -1.377 55.032 56.400 0.014 0.000 1.356 17 E CB -1.784 27.924 29.700 0.013 0.000 1.180 17 E HN -0.167 8.181 8.360 0.018 0.023 0.494 18 D N 4.096 124.505 120.400 0.015 0.000 2.598 18 D HA -0.120 4.530 4.640 0.018 0.000 0.231 18 D C -0.829 175.480 176.300 0.015 0.000 1.127 18 D CA 0.366 54.376 54.000 0.016 0.000 1.126 18 D CB -0.877 39.932 40.800 0.015 0.000 1.124 18 D HN 0.045 8.354 8.370 0.013 0.069 0.485 19 K N 3.513 123.922 120.400 0.016 0.000 2.764 19 K HA 0.455 4.784 4.320 0.015 0.000 0.239 19 K C -2.491 174.119 176.600 0.017 0.000 1.048 19 K CA -2.794 53.502 56.287 0.015 0.000 1.057 19 K CB 1.533 34.041 32.500 0.012 0.000 1.251 19 K HN 0.142 8.354 8.250 0.016 0.047 0.524 20 P HA 0.118 4.551 4.420 0.021 0.000 0.271 20 P C -1.110 176.203 177.300 0.021 0.000 1.218 20 P CA -0.294 62.819 63.100 0.023 0.000 0.780 20 P CB 0.827 32.544 31.700 0.028 0.000 0.901 21 K N 2.203 122.616 120.400 0.021 0.000 2.592 21 K HA 0.199 4.524 4.320 0.009 0.000 0.212 21 K C -1.541 175.073 176.600 0.023 0.000 1.013 21 K CA -1.356 54.940 56.287 0.015 0.000 1.034 21 K CB 0.917 33.424 32.500 0.011 0.000 1.292 21 K HN 0.272 8.535 8.250 0.023 0.000 0.521 22 P HA -0.125 4.342 4.420 0.078 0.000 0.219 22 P C -0.976 176.359 177.300 0.059 0.000 1.146 22 P CA 0.167 63.309 63.100 0.071 0.000 0.808 22 P CB 0.208 31.982 31.700 0.124 0.000 0.779 23 C N -3.965 115.339 119.300 0.006 0.000 0.168 23 C HA -0.394 4.051 4.460 -0.025 0.000 0.017 23 C C 0.643 175.605 174.990 -0.047 0.000 0.171 23 C CA -0.563 58.449 59.018 -0.009 0.000 0.499 23 C CB 0.308 28.057 27.740 0.016 0.000 3.212 23 C HN -0.228 7.961 8.230 -0.014 0.033 1.118 24 C N -1.905 117.365 119.300 -0.049 0.000 5.885 24 C HA -0.516 3.914 4.460 -0.050 0.000 0.328 24 C C 0.374 175.222 174.990 -0.238 0.000 2.433 24 C CA 2.634 61.600 59.018 -0.088 0.000 2.197 24 C CB -0.694 27.056 27.740 0.016 0.000 3.236 24 C HN 0.331 8.545 8.230 -0.027 0.000 0.260 25 V N -3.657 115.885 119.914 -0.621 0.000 0.691 25 V HA -0.577 2.736 4.120 -1.345 0.000 0.092 25 V C -1.782 174.139 176.094 -0.288 0.000 0.774 25 V CA 1.932 63.790 62.300 -0.737 0.000 3.098 25 V CB -0.566 30.944 31.823 -0.521 0.000 0.184 25 V HN -0.202 7.465 8.190 -0.872 0.000 0.074 26 c N -0.378 118.148 118.600 -0.123 0.000 3.647 26 c HA 0.229 4.901 4.570 0.001 -0.101 0.349 26 c C 0.426 174.564 174.090 0.080 0.000 2.699 26 c CA -1.183 55.157 56.329 0.019 0.000 1.459 26 c CB -1.417 41.147 42.510 0.089 0.000 2.643 26 c HN 0.030 8.184 8.230 -0.127 0.000 0.467 27 K N 4.734 125.147 120.400 0.022 0.000 1.969 27 K HA -0.303 4.042 4.320 0.043 0.000 0.216 27 K C -1.130 175.495 176.600 0.042 0.000 1.048 27 K CA 5.782 62.086 56.287 0.029 0.000 0.948 27 K CB -1.658 30.843 32.500 0.003 0.000 0.726 27 K HN 0.410 8.644 8.250 -0.026 0.000 0.442 28 P HA -0.070 4.521 4.420 0.027 -0.155 0.215 28 P C 2.152 179.495 177.300 0.071 0.000 1.157 28 P CA 2.758 65.884 63.100 0.044 0.000 0.868 28 P CB -0.317 31.410 31.700 0.045 0.000 0.788 29 E N -1.260 119.008 120.200 0.114 0.000 2.150 29 E HA -0.296 4.180 4.350 0.211 0.000 0.193 29 E C 2.401 179.096 176.600 0.159 0.000 0.985 29 E CA 3.660 60.170 56.400 0.183 0.000 0.814 29 E CB -1.071 28.755 29.700 0.211 0.000 0.752 29 E HN 0.287 8.709 8.360 0.103 0.000 0.466 30 K N 1.416 121.902 120.400 0.143 0.000 2.009 30 K HA -0.402 3.809 4.320 -0.181 0.000 0.210 30 K C 1.879 178.424 176.600 -0.091 0.000 1.049 30 K CA 3.719 59.990 56.287 -0.026 0.000 0.929 30 K CB -0.115 32.400 32.500 0.024 0.000 0.714 30 K HN 0.184 8.535 8.250 0.169 0.000 0.440 31 E N -1.064 119.108 120.200 -0.046 0.000 2.070 31 E HA -0.371 4.077 4.350 -0.090 -0.152 0.197 31 E C 3.042 179.571 176.600 -0.118 0.000 1.004 31 E CA 3.215 59.572 56.400 -0.073 0.000 0.805 31 E CB -0.112 29.565 29.700 -0.038 0.000 0.744 31 E HN -0.031 8.328 8.360 -0.002 0.000 0.451 32 E N -0.732 119.399 120.200 -0.115 0.000 2.070 32 E HA -0.420 3.773 4.350 -0.262 0.000 0.197 32 E C 2.142 178.447 176.600 -0.492 0.000 1.004 32 E CA 3.044 59.278 56.400 -0.277 0.000 0.805 32 E CB -0.324 29.286 29.700 -0.150 0.000 0.744 32 E HN 0.344 8.571 8.360 -0.041 0.108 0.451 33 R N 0.189 120.519 120.500 -0.283 0.000 2.103 33 R HA -0.408 3.796 4.340 -0.227 0.000 0.234 33 R C 1.851 178.018 176.300 -0.221 0.000 1.132 33 R CA 3.239 59.212 56.100 -0.212 0.000 0.925 33 R CB -0.069 30.160 30.300 -0.118 0.000 0.842 33 R HN 0.195 8.209 8.270 -0.118 0.186 0.430 34 D N -2.517 117.760 120.400 -0.205 0.000 2.144 34 D HA -0.210 4.337 4.640 -0.154 0.000 0.199 34 D C 2.566 178.764 176.300 -0.170 0.000 0.984 34 D CA 3.171 57.068 54.000 -0.172 0.000 0.834 34 D CB -0.977 39.727 40.800 -0.159 0.000 0.955 34 D HN 0.221 8.465 8.370 -0.210 0.000 0.465 35 T N 3.658 118.099 114.554 -0.188 0.000 2.684 35 T HA -0.414 3.786 4.350 -0.250 0.000 0.267 35 T C 1.867 176.523 174.700 -0.073 0.000 1.036 35 T CA 4.751 66.745 62.100 -0.178 0.000 1.148 35 T CB 0.016 68.808 68.868 -0.126 0.000 0.863 35 T HN 0.278 8.395 8.240 -0.195 0.005 0.436 36 c N 1.156 119.662 118.600 -0.156 0.000 2.429 36 c HA -0.261 4.363 4.570 0.090 0.000 0.277 36 c C 1.886 175.988 174.090 0.021 0.000 1.262 36 c CA 3.070 59.356 56.329 -0.072 0.000 1.733 36 c CB -1.708 40.636 42.510 -0.276 0.000 2.010 36 c HN 0.339 8.183 8.230 -0.328 0.189 0.483 37 I N 2.544 123.091 120.570 -0.039 0.000 2.091 37 I HA -0.464 3.711 4.170 0.008 0.000 0.239 37 I C 2.606 178.709 176.117 -0.023 0.000 1.061 37 I CA 4.013 65.299 61.300 -0.023 0.000 1.317 37 I CB -0.387 37.581 38.000 -0.053 0.000 1.031 37 I HN 0.179 8.332 8.210 -0.096 0.000 0.401 38 L N -0.471 120.702 121.223 -0.084 0.000 1.990 38 L HA -0.437 3.839 4.340 -0.106 0.000 0.213 38 L C 2.125 178.944 176.870 -0.084 0.000 1.072 38 L CA 3.190 57.947 54.840 -0.139 0.000 0.755 38 L CB -0.625 41.273 42.059 -0.267 0.000 0.889 38 L HN 0.082 8.136 8.230 -0.113 0.108 0.432 39 F N -2.300 117.615 119.950 -0.059 0.000 2.014 39 F HA -0.286 4.219 4.527 -0.037 0.000 0.295 39 F C 1.527 177.312 175.800 -0.026 0.000 1.145 39 F CA 3.038 61.013 58.000 -0.043 0.000 1.178 39 F CB 0.428 39.398 39.000 -0.050 0.000 0.972 39 F HN 0.026 8.328 8.300 0.004 0.000 0.476 40 N N -4.741 114.077 118.700 0.196 0.000 2.581 40 N HA 0.164 4.957 4.740 0.088 0.000 0.274 40 N C -1.795 173.763 175.510 0.081 0.000 1.629 40 N CA 0.237 53.353 53.050 0.109 0.000 0.884 40 N CB 2.007 40.545 38.487 0.085 0.000 1.423 40 N HN 0.094 8.595 8.380 0.202 0.000 0.507 41 G N -0.501 108.339 108.800 0.067 0.000 2.560 41 G HA2 0.341 4.341 3.960 0.067 0.000 0.212 41 G HA3 0.341 4.334 3.960 0.055 0.000 0.212 41 G C -0.524 174.399 174.900 0.038 0.000 2.038 41 G CA -0.126 45.009 45.100 0.057 0.000 0.728 41 G HN 0.063 8.390 8.290 0.061 0.000 0.784 42 Q N -0.787 119.027 119.800 0.024 0.000 1.850 42 Q HA -0.534 3.810 4.340 0.006 0.000 0.177 42 Q C 0.643 176.657 176.000 0.025 0.000 2.930 42 Q CA 2.405 58.218 55.803 0.016 0.000 0.222 42 Q CB -1.413 27.332 28.738 0.012 0.000 0.308 42 Q HN 0.310 8.590 8.270 0.018 0.000 0.372 43 D N -0.903 119.514 120.400 0.029 0.000 2.323 43 D HA 0.066 4.725 4.640 0.032 0.000 0.218 43 D C -0.077 176.248 176.300 0.041 0.000 0.973 43 D CA 0.182 54.201 54.000 0.032 0.000 0.890 43 D CB 1.180 41.995 40.800 0.026 0.000 1.011 43 D HN 0.076 8.418 8.370 0.028 0.044 0.499 44 S N 0.687 116.414 115.700 0.045 0.000 2.566 44 S HA -0.168 4.325 4.470 0.037 0.000 0.280 44 S C 1.620 176.252 174.600 0.054 0.000 1.343 44 S CA 0.355 58.583 58.200 0.047 0.000 1.036 44 S CB 1.523 64.753 63.200 0.049 0.000 0.866 44 S HN -0.400 7.836 8.310 0.042 0.100 0.526 45 E N 3.858 124.084 120.200 0.043 0.000 2.208 45 E HA -0.388 3.982 4.350 0.034 0.000 0.202 45 E C 1.165 177.796 176.600 0.051 0.000 1.014 45 E CA 3.152 59.574 56.400 0.038 0.000 0.819 45 E CB -0.326 29.390 29.700 0.026 0.000 0.735 45 E HN 0.795 9.176 8.360 0.035 0.000 0.469 46 K N -3.078 117.364 120.400 0.070 0.000 2.432 46 K HA -0.080 4.286 4.320 0.077 0.000 0.196 46 K C 1.113 177.828 176.600 0.192 0.000 1.038 46 K CA 1.327 57.676 56.287 0.103 0.000 0.986 46 K CB -0.249 32.308 32.500 0.095 0.000 0.782 46 K HN -0.458 7.786 8.250 0.065 0.045 0.485 47 c N -2.007 116.701 118.600 0.180 0.000 2.700 47 c HA 0.281 5.150 4.570 0.498 0.000 0.297 47 c C 1.186 175.406 174.090 0.217 0.000 1.293 47 c CA 0.470 56.962 56.329 0.271 0.000 1.756 47 c CB -0.269 42.342 42.510 0.169 0.000 2.210 47 c HN 0.042 8.176 8.230 0.121 0.169 0.553 48 K N 1.352 121.818 120.400 0.110 0.000 2.107 48 K HA -0.437 3.932 4.320 0.083 0.000 0.211 48 K C 1.364 177.981 176.600 0.027 0.000 1.049 48 K CA 3.650 59.977 56.287 0.067 0.000 0.927 48 K CB -1.606 30.917 32.500 0.038 0.000 0.714 48 K HN -0.564 7.742 8.250 0.094 0.000 0.452 49 E N -0.518 119.644 120.200 -0.062 0.000 2.065 49 E HA -0.373 3.889 4.350 -0.145 0.000 0.201 49 E C 2.188 178.657 176.600 -0.218 0.000 1.016 49 E CA 2.423 58.691 56.400 -0.220 0.000 0.818 49 E CB -1.355 28.085 29.700 -0.432 0.000 0.749 49 E HN 0.131 8.459 8.360 -0.049 0.002 0.453 50 F N -0.902 119.076 119.950 0.046 0.000 2.206 50 F HA -0.188 4.378 4.527 0.065 0.000 0.298 50 F C 2.632 178.489 175.800 0.095 0.000 1.090 50 F CA 3.412 61.448 58.000 0.060 0.000 1.323 50 F CB -0.327 38.696 39.000 0.039 0.000 1.028 50 F HN -0.506 7.705 8.300 0.000 0.090 0.492 51 I N -0.026 120.692 120.570 0.247 0.000 2.179 51 I HA -0.633 3.692 4.170 0.258 0.000 0.242 51 I C 2.062 178.296 176.117 0.195 0.000 1.088 51 I CA 4.246 65.674 61.300 0.215 0.000 1.357 51 I CB -0.425 37.665 38.000 0.151 0.000 1.051 51 I HN 0.295 8.570 8.210 0.232 0.074 0.409 52 E N -1.079 119.189 120.200 0.113 0.000 2.031 52 E HA -0.373 4.021 4.350 0.073 0.000 0.193 52 E C 2.394 179.040 176.600 0.078 0.000 0.994 52 E CA 2.770 59.213 56.400 0.072 0.000 0.800 52 E CB -0.621 29.093 29.700 0.024 0.000 0.752 52 E HN 0.214 8.519 8.360 0.086 0.107 0.447 53 K N -0.184 120.263 120.400 0.079 0.000 2.113 53 K HA -0.321 4.026 4.320 0.046 0.000 0.208 53 K C 2.162 178.850 176.600 0.146 0.000 1.047 53 K CA 2.248 58.588 56.287 0.088 0.000 0.928 53 K CB -0.547 32.002 32.500 0.081 0.000 0.716 53 K HN 0.036 8.316 8.250 0.050 0.000 0.446 54 Y N -1.222 119.123 120.300 0.076 0.000 2.274 54 Y HA -0.288 4.304 4.550 0.070 0.000 0.290 54 Y C 1.648 177.585 175.900 0.062 0.000 1.145 54 Y CA 2.663 60.807 58.100 0.073 0.000 1.203 54 Y CB 0.126 38.636 38.460 0.083 0.000 0.984 54 Y HN 0.187 8.465 8.280 0.323 0.196 0.533 55 K N -1.621 118.750 120.400 -0.049 0.000 2.021 55 K HA -0.331 3.831 4.320 -0.263 0.000 0.205 55 K C 1.769 178.316 176.600 -0.089 0.000 1.047 55 K CA 3.230 59.445 56.287 -0.120 0.000 0.943 55 K CB -0.156 32.332 32.500 -0.020 0.000 0.725 55 K HN -0.336 7.825 8.250 0.077 0.135 0.439 56 E N -0.387 119.793 120.200 -0.033 0.000 2.049 56 E HA -0.374 3.965 4.350 -0.017 0.000 0.198 56 E C 1.656 178.241 176.600 -0.024 0.000 1.007 56 E CA 2.855 59.243 56.400 -0.019 0.000 0.809 56 E CB -1.332 28.365 29.700 -0.005 0.000 0.749 56 E HN -0.536 7.820 8.360 -0.008 0.000 0.450 57 c N -0.149 118.434 118.600 -0.029 0.000 2.253 57 c HA -0.505 4.051 4.570 -0.023 0.000 0.252 57 c C 2.353 176.428 174.090 -0.025 0.000 1.070 57 c CA 4.477 60.782 56.329 -0.039 0.000 1.829 57 c CB -1.304 41.165 42.510 -0.067 0.000 1.923 57 c HN -0.457 7.764 8.230 -0.015 0.000 0.405 58 M N -2.291 117.272 119.600 -0.063 0.000 2.236 58 M HA -0.295 4.259 4.480 0.123 0.000 0.266 58 M C 2.395 178.722 176.300 0.045 0.000 1.070 58 M CA 3.513 58.825 55.300 0.019 0.000 1.137 58 M CB -0.063 32.491 32.600 -0.077 0.000 1.378 58 M HN -0.338 7.769 8.290 -0.138 0.100 0.426 59 K N 0.675 121.074 120.400 -0.002 0.000 2.044 59 K HA -0.318 4.006 4.320 0.007 0.000 0.210 59 K C 2.689 179.281 176.600 -0.014 0.000 1.049 59 K CA 3.257 59.542 56.287 -0.003 0.000 0.927 59 K CB -0.317 32.177 32.500 -0.010 0.000 0.713 59 K HN 0.194 8.423 8.250 -0.034 0.000 0.443 60 G N -2.498 106.300 108.800 -0.002 0.000 2.421 60 G HA2 -0.252 3.698 3.960 -0.016 0.000 0.216 60 G HA3 -0.252 3.713 3.960 0.010 0.000 0.216 60 G C 1.308 176.213 174.900 0.008 0.000 1.171 60 G CA 1.552 46.652 45.100 -0.001 0.000 0.775 60 G HN 0.100 8.284 8.290 -0.001 0.106 0.543 61 Y N 2.913 123.128 120.300 -0.142 0.000 2.207 61 Y HA -0.342 4.098 4.550 -0.182 0.000 0.287 61 Y C 0.873 176.540 175.900 -0.389 0.000 1.156 61 Y CA 1.939 59.905 58.100 -0.223 0.000 1.182 61 Y CB 0.865 39.210 38.460 -0.192 0.000 0.979 61 Y HN -0.138 8.106 8.280 0.126 0.112 0.521 62 G N -3.649 104.935 108.800 -0.360 0.000 2.155 62 G HA2 -0.258 3.665 3.960 -0.218 0.000 0.130 62 G HA3 -0.258 3.356 3.960 -0.576 0.000 0.130 62 G C -1.258 173.424 174.900 -0.364 0.000 1.027 62 G CA -0.475 44.365 45.100 -0.433 0.000 0.705 62 G HN -0.222 7.790 8.290 -0.126 0.202 0.496 63 F N 0.161 120.095 119.950 -0.026 0.000 2.496 63 F HA 0.221 4.731 4.527 -0.029 0.000 0.341 63 F C -0.910 174.885 175.800 -0.009 0.000 1.134 63 F CA -2.978 55.015 58.000 -0.012 0.000 0.968 63 F CB 1.465 40.480 39.000 0.025 0.000 1.205 63 F HN 0.160 8.338 8.300 -0.031 0.103 0.436 64 E N 6.819 127.119 120.200 0.167 0.000 2.053 64 E HA -0.042 4.341 4.350 0.055 0.000 0.297 64 E C -0.783 175.858 176.600 0.068 0.000 1.173 64 E CA -0.252 56.196 56.400 0.081 0.000 1.219 64 E CB -1.230 28.503 29.700 0.056 0.000 1.103 64 E HN 0.428 8.895 8.360 0.177 0.000 0.476 65 V N 1.341 121.290 119.914 0.058 0.000 3.471 65 V HA -0.425 3.688 4.120 -0.011 0.000 0.497 65 V C -2.550 173.576 176.094 0.054 0.000 0.682 65 V CA 0.095 62.419 62.300 0.039 0.000 2.046 65 V CB -0.195 31.655 31.823 0.046 0.000 2.481 65 V HN -0.075 8.098 8.190 0.067 0.057 0.506 66 P HA 0.230 4.595 4.420 -0.091 0.000 0.277 66 P C -0.988 176.296 177.300 -0.026 0.000 1.276 66 P CA -0.646 62.451 63.100 -0.005 0.000 0.788 66 P CB 0.842 32.572 31.700 0.050 0.000 1.114 67 S N -0.329 115.329 115.700 -0.071 0.000 2.343 67 S HA -0.213 4.232 4.470 -0.042 0.000 0.219 67 S C 0.023 174.618 174.600 -0.009 0.000 1.033 67 S CA 1.617 59.788 58.200 -0.047 0.000 1.014 67 S CB -0.052 63.106 63.200 -0.069 0.000 0.915 67 S HN 0.021 8.259 8.310 -0.120 0.000 0.435 68 A N -0.748 122.072 122.820 0.000 0.000 2.599 68 A HA 0.118 4.458 4.320 0.033 0.000 0.300 68 A C -2.050 175.550 177.584 0.026 0.000 1.151 68 A CA 0.525 52.573 52.037 0.018 0.000 0.883 68 A CB 0.105 19.109 19.000 0.006 0.000 1.480 68 A HN -0.410 7.733 8.150 -0.011 0.000 0.401 69 N N 0.000 118.733 118.700 0.055 0.000 1.763 69 N HA 0.000 4.761 4.740 0.035 0.000 0.220 69 N CA 0.000 53.086 53.050 0.059 0.000 0.885 69 N CB 0.000 38.524 38.487 0.061 0.000 1.341 69 N HN 0.000 8.428 8.380 0.081 0.000 0.667