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 2kk2_1_A DATA FIRST_RESID 1 DATA SEQUENCE YNPEDDYTPL TcPHTISVVW YEcTENTANc GTAccDScFE LTGNTMcLLQ DATA SEQUENCE AGAAGSGcDM E 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 Y HA 0.000 4.532 4.550 -0.030 0.000 0.201 1 Y C 0.000 175.854 175.900 -0.077 0.000 1.272 1 Y CA 0.000 58.075 58.100 -0.042 0.000 1.940 1 Y CB 0.000 38.443 38.460 -0.028 0.000 1.050 2 N N 7.034 125.226 118.700 -0.847 0.000 2.438 2 N HA 0.446 4.893 4.740 -0.487 0.000 0.282 2 N C -1.235 173.749 175.510 -0.878 0.000 1.037 2 N CA -1.905 50.746 53.050 -0.664 0.000 0.942 2 N CB 1.607 39.847 38.487 -0.411 0.000 1.136 2 N HN -0.012 7.841 8.380 -0.878 0.000 0.481 3 P HA -0.104 4.406 4.420 0.150 0.000 0.220 3 P C 0.246 177.668 177.300 0.202 0.000 1.148 3 P CA 1.597 64.632 63.100 -0.107 0.000 0.803 3 P CB 0.316 31.829 31.700 -0.313 0.000 0.782 4 E N -2.549 117.717 120.200 0.110 0.000 2.510 4 E HA -0.196 4.412 4.350 0.430 0.000 0.202 4 E C 0.903 177.586 176.600 0.138 0.000 1.072 4 E CA 1.507 58.025 56.400 0.196 0.000 0.883 4 E CB -1.720 27.982 29.700 0.004 0.000 0.818 4 E HN 0.480 8.754 8.360 -0.106 0.023 0.548 5 D N -1.552 118.854 120.400 0.010 0.000 2.317 5 D HA -0.073 4.589 4.640 0.037 0.000 0.211 5 D C 0.124 176.532 176.300 0.181 0.000 0.966 5 D CA 1.686 55.704 54.000 0.029 0.000 0.876 5 D CB 0.689 41.405 40.800 -0.139 0.000 0.927 5 D HN -0.518 7.575 8.370 -0.140 0.193 0.519 6 D N -2.536 118.046 120.400 0.304 0.000 2.636 6 D HA 0.183 4.957 4.640 0.223 0.000 0.270 6 D C -1.823 174.724 176.300 0.412 0.000 1.430 6 D CA -0.200 53.996 54.000 0.326 0.000 0.796 6 D CB 1.350 42.362 40.800 0.354 0.000 1.117 6 D HN -0.178 8.246 8.370 0.355 0.159 0.480 7 Y N 2.040 122.499 120.300 0.265 0.000 2.578 7 Y HA 0.005 4.581 4.550 -0.268 -0.187 0.339 7 Y C 0.444 176.317 175.900 -0.046 0.000 1.231 7 Y CA 0.247 58.336 58.100 -0.019 0.000 1.461 7 Y CB 0.584 39.011 38.460 -0.056 0.000 1.323 7 Y HN -0.287 8.175 8.280 0.464 0.097 0.590 8 T N 4.794 118.927 114.554 -0.702 0.000 3.331 8 T HA 0.450 4.539 4.350 -0.436 0.000 0.381 8 T C -1.432 172.787 174.700 -0.802 0.000 1.656 8 T CA -3.255 58.504 62.100 -0.568 0.000 1.453 8 T CB -0.171 68.555 68.868 -0.238 0.000 1.066 8 T HN 0.608 8.350 8.240 -0.634 0.117 0.655 9 P HA -0.031 4.025 4.420 -0.607 0.000 0.220 9 P C 0.013 177.144 177.300 -0.282 0.000 1.148 9 P CA 1.225 63.949 63.100 -0.627 0.000 0.803 9 P CB 0.068 31.565 31.700 -0.338 0.000 0.782 10 L N -5.304 115.778 121.223 -0.236 0.000 2.043 10 L HA -0.146 4.130 4.340 -0.107 0.000 0.212 10 L C 1.866 178.669 176.870 -0.113 0.000 1.075 10 L CA 1.984 56.742 54.840 -0.136 0.000 0.752 10 L CB -1.153 40.838 42.059 -0.114 0.000 0.891 10 L HN -0.053 7.994 8.230 -0.272 0.020 0.432 11 T N -7.104 107.372 114.554 -0.129 0.000 2.990 11 T HA -0.051 4.249 4.350 -0.084 0.000 0.249 11 T C -0.274 174.353 174.700 -0.122 0.000 1.039 11 T CA -0.479 61.559 62.100 -0.103 0.000 1.036 11 T CB 0.891 69.708 68.868 -0.084 0.000 0.994 11 T HN -0.384 7.759 8.240 -0.161 0.000 0.489 12 c N 6.178 124.684 118.600 -0.157 0.000 2.585 12 c HA 0.319 4.871 4.570 -0.158 -0.076 0.406 12 c C -0.556 173.423 174.090 -0.186 0.000 1.312 12 c CA -2.143 54.090 56.329 -0.160 0.000 1.924 12 c CB 0.026 42.461 42.510 -0.125 0.000 2.578 12 c HN -0.471 7.534 8.230 -0.200 0.105 0.580 13 P HA 0.035 4.346 4.420 -0.180 0.000 0.237 13 P C -1.262 175.871 177.300 -0.278 0.000 1.178 13 P CA 0.419 63.310 63.100 -0.348 0.000 0.766 13 P CB -0.166 31.282 31.700 -0.421 0.000 0.876 14 H N -1.271 117.840 119.070 0.068 0.000 2.533 14 H HA 0.397 4.999 4.556 0.076 0.000 0.343 14 H C -0.730 174.687 175.328 0.148 0.000 1.160 14 H CA -2.236 53.868 56.048 0.093 0.000 1.218 14 H CB 2.221 32.038 29.762 0.090 0.000 1.566 14 H HN -0.658 7.411 8.280 -0.215 0.081 0.522 15 T N -2.722 111.968 114.554 0.227 0.000 2.927 15 T HA 0.452 4.955 4.350 0.255 0.000 0.281 15 T C 0.890 175.573 174.700 -0.028 0.000 0.998 15 T CA -2.226 59.969 62.100 0.159 0.000 1.019 15 T CB 2.388 71.313 68.868 0.095 0.000 1.061 15 T HN 0.192 8.556 8.240 0.205 0.000 0.518 16 I N 1.496 121.939 120.570 -0.213 0.000 2.700 16 I HA -0.319 3.209 4.170 -1.071 0.000 0.261 16 I C 1.032 177.017 176.117 -0.220 0.000 1.219 16 I CA 2.161 63.131 61.300 -0.550 0.000 1.463 16 I CB -0.169 37.558 38.000 -0.454 0.000 1.092 16 I HN 0.627 8.829 8.210 -0.013 0.000 0.452 17 S N -0.426 115.223 115.700 -0.084 0.000 2.355 17 S HA -0.147 4.305 4.470 -0.030 0.000 0.222 17 S C 0.270 174.882 174.600 0.021 0.000 1.031 17 S CA 2.692 60.877 58.200 -0.024 0.000 0.993 17 S CB 0.405 63.604 63.200 -0.002 0.000 0.859 17 S HN 0.075 8.303 8.310 -0.054 0.049 0.453 18 V N -6.809 113.133 119.914 0.046 0.000 2.778 18 V HA 0.279 4.488 4.120 0.148 0.000 0.356 18 V C -0.818 175.347 176.094 0.119 0.000 1.283 18 V CA -0.677 61.690 62.300 0.112 0.000 1.247 18 V CB 0.258 32.141 31.823 0.101 0.000 1.408 18 V HN -0.451 7.642 8.190 0.026 0.113 0.620 19 V N 0.714 120.691 119.914 0.105 0.000 2.521 19 V HA -0.123 4.035 4.120 0.063 0.000 0.239 19 V C 0.056 176.311 176.094 0.269 0.000 1.053 19 V CA 1.776 64.147 62.300 0.118 0.000 1.073 19 V CB 1.187 32.980 31.823 -0.049 0.000 0.746 19 V HN -0.703 7.463 8.190 0.069 0.066 0.476 20 W N -0.413 120.987 121.300 0.167 0.000 2.353 20 W HA -0.435 4.395 4.660 0.283 0.000 0.319 20 W C 1.210 177.786 176.519 0.094 0.000 1.207 20 W CA 4.560 62.016 57.345 0.184 0.000 1.291 20 W CB -0.069 29.467 29.460 0.126 0.000 1.159 20 W HN 0.012 8.468 8.180 0.459 0.000 0.478 21 Y N -0.760 119.598 120.300 0.096 0.000 2.151 21 Y HA -0.583 3.910 4.550 -0.094 0.000 0.284 21 Y C 1.135 176.964 175.900 -0.119 0.000 1.166 21 Y CA 4.289 62.366 58.100 -0.038 0.000 1.163 21 Y CB -0.508 37.970 38.460 0.030 0.000 0.974 21 Y HN 0.253 8.820 8.280 0.478 0.000 0.511 22 E N -2.893 117.142 120.200 -0.276 0.000 2.072 22 E HA -0.351 3.622 4.350 -0.628 0.000 0.191 22 E C 0.282 176.616 176.600 -0.443 0.000 0.985 22 E CA 2.188 58.338 56.400 -0.417 0.000 0.801 22 E CB -0.887 28.654 29.700 -0.265 0.000 0.750 22 E HN -0.121 8.175 8.360 0.054 0.097 0.452 23 c N -4.296 114.122 118.600 -0.303 0.000 2.697 23 c HA 0.198 4.649 4.570 -0.197 0.000 0.267 23 c C 0.356 174.270 174.090 -0.293 0.000 1.278 23 c CA -0.408 55.798 56.329 -0.206 0.000 1.708 23 c CB -0.851 41.667 42.510 0.013 0.000 1.860 23 c HN -0.244 7.856 8.230 -0.216 0.000 0.589 24 T N -3.127 111.161 114.554 -0.444 0.000 2.975 24 T HA 0.122 4.241 4.350 -0.386 0.000 0.261 24 T C 0.541 175.003 174.700 -0.398 0.000 0.984 24 T CA 1.686 63.500 62.100 -0.478 0.000 0.911 24 T CB 1.628 70.034 68.868 -0.770 0.000 1.127 24 T HN -0.346 7.406 8.240 -0.502 0.187 0.514 25 E N 1.817 121.725 120.200 -0.487 0.000 2.701 25 E HA 0.132 4.318 4.350 -0.273 0.000 0.201 25 E C -1.426 174.895 176.600 -0.465 0.000 0.961 25 E CA 0.722 56.855 56.400 -0.446 0.000 1.659 25 E CB 2.377 31.784 29.700 -0.489 0.000 1.970 25 E HN 0.044 8.029 8.360 -0.625 0.000 1.021 26 N N 1.949 120.231 118.700 -0.697 0.000 2.434 26 N HA -0.088 4.525 4.740 -0.211 0.000 0.273 26 N C 0.883 176.272 175.510 -0.201 0.000 1.210 26 N CA -0.654 52.170 53.050 -0.377 0.000 0.992 26 N CB -0.630 37.653 38.487 -0.340 0.000 1.355 26 N HN -0.588 7.206 8.380 -0.976 0.000 0.495 27 T N 2.391 116.869 114.554 -0.127 0.000 2.977 27 T HA -0.248 4.042 4.350 -0.100 0.000 0.271 27 T C 0.917 175.586 174.700 -0.052 0.000 1.105 27 T CA 2.556 64.606 62.100 -0.084 0.000 1.116 27 T CB -0.298 68.535 68.868 -0.059 0.000 0.878 27 T HN -0.153 8.020 8.240 -0.112 0.000 0.509 28 A N -0.117 122.681 122.820 -0.036 0.000 2.216 28 A HA -0.080 4.237 4.320 -0.006 0.000 0.214 28 A C 0.262 177.844 177.584 -0.004 0.000 1.160 28 A CA 1.018 53.049 52.037 -0.010 0.000 0.725 28 A CB -0.303 18.704 19.000 0.011 0.000 0.784 28 A HN -0.427 7.837 8.150 -0.038 -0.137 0.472 29 N N -5.900 112.785 118.700 -0.026 0.000 1.958 29 N HA 0.008 4.750 4.740 0.004 0.000 0.223 29 N C -0.669 174.822 175.510 -0.032 0.000 1.395 29 N CA -0.138 52.910 53.050 -0.003 0.000 0.737 29 N CB 1.211 39.735 38.487 0.062 0.000 1.155 29 N HN -0.213 7.975 8.380 -0.064 0.153 0.529 30 c N -0.988 117.556 118.600 -0.092 0.000 2.657 30 c HA 0.140 4.645 4.570 -0.107 0.000 0.404 30 c C -0.926 173.118 174.090 -0.076 0.000 1.291 30 c CA -0.114 56.145 56.329 -0.117 0.000 2.218 30 c CB 0.538 42.928 42.510 -0.200 0.000 2.687 30 c HN -0.195 7.966 8.230 -0.114 0.000 0.634 31 G N 2.933 111.693 108.800 -0.067 0.000 2.357 31 G HA2 -0.108 3.816 3.960 -0.061 0.000 0.289 31 G HA3 -0.108 3.981 3.960 -0.034 -0.149 0.289 31 G C -0.617 174.272 174.900 -0.019 0.000 1.302 31 G CA 0.132 45.205 45.100 -0.046 0.000 0.936 31 G HN -0.624 7.622 8.290 -0.073 0.000 0.513 32 T N 3.740 118.288 114.554 -0.010 0.000 2.684 32 T HA -0.386 3.969 4.350 0.008 0.000 0.267 32 T C 1.387 176.105 174.700 0.030 0.000 1.036 32 T CA 5.791 67.896 62.100 0.008 0.000 1.148 32 T CB -0.056 68.814 68.868 0.004 0.000 0.863 32 T HN -0.051 8.179 8.240 -0.016 0.000 0.436 33 A N -1.382 121.454 122.820 0.026 0.000 2.019 33 A HA -0.305 4.037 4.320 0.037 0.000 0.219 33 A C 0.752 178.371 177.584 0.059 0.000 1.164 33 A CA 2.853 54.912 52.037 0.036 0.000 0.644 33 A CB -1.096 17.920 19.000 0.026 0.000 0.805 33 A HN 0.435 8.594 8.150 0.015 0.000 0.449 34 c N -2.355 116.284 118.600 0.064 0.000 2.462 34 c HA -0.332 4.316 4.570 0.130 0.000 0.278 34 c C 2.447 176.629 174.090 0.154 0.000 1.253 34 c CA 3.236 59.628 56.329 0.104 0.000 1.713 34 c CB -2.193 40.353 42.510 0.060 0.000 2.049 34 c HN -0.607 7.509 8.230 0.039 0.138 0.477 35 c N 1.505 120.197 118.600 0.153 0.000 2.413 35 c HA -0.344 4.506 4.570 0.466 0.000 0.276 35 c C 1.927 176.162 174.090 0.242 0.000 1.236 35 c CA 4.042 60.529 56.329 0.263 0.000 1.735 35 c CB -1.840 40.760 42.510 0.151 0.000 2.031 35 c HN 0.040 8.323 8.230 0.089 0.000 0.474 36 D N -2.229 118.255 120.400 0.141 0.000 2.350 36 D HA -0.071 4.642 4.640 0.122 0.000 0.216 36 D C 0.877 177.226 176.300 0.082 0.000 0.968 36 D CA 2.558 56.622 54.000 0.106 0.000 0.894 36 D CB 0.017 40.856 40.800 0.066 0.000 0.909 36 D HN 0.183 8.617 8.370 0.107 0.000 0.520 37 S N -3.332 112.418 115.700 0.083 0.000 2.650 37 S HA 0.206 4.684 4.470 0.012 0.000 0.240 37 S C -1.414 173.196 174.600 0.016 0.000 1.007 37 S CA 0.304 58.526 58.200 0.036 0.000 0.984 37 S CB 0.958 64.172 63.200 0.024 0.000 0.910 37 S HN -0.515 7.678 8.310 0.112 0.185 0.509 38 c N -1.168 117.459 118.600 0.045 0.000 4.027 38 c HA 0.350 4.817 4.570 -0.172 0.000 0.351 38 c C -2.073 171.838 174.090 -0.299 0.000 1.634 38 c CA -0.076 56.182 56.329 -0.120 0.000 1.897 38 c CB 1.767 44.235 42.510 -0.070 0.000 2.949 38 c HN -0.164 8.030 8.230 0.134 0.116 0.684 39 F N -1.644 118.398 119.950 0.155 0.000 2.654 39 F HA 0.658 5.508 4.527 0.193 -0.207 0.308 39 F C -2.249 173.622 175.800 0.117 0.000 1.108 39 F CA -1.202 56.903 58.000 0.176 0.000 0.957 39 F CB 4.457 43.595 39.000 0.230 0.000 1.309 39 F HN 0.210 8.671 8.300 0.268 0.000 0.446 40 E N -1.324 119.079 120.200 0.339 0.000 2.378 40 E HA 0.485 4.935 4.350 0.166 0.000 0.265 40 E C 0.270 176.978 176.600 0.180 0.000 0.932 40 E CA -1.955 54.564 56.400 0.199 0.000 0.795 40 E CB 3.278 33.057 29.700 0.133 0.000 1.296 40 E HN 0.216 8.816 8.360 0.400 0.000 0.438 41 L N -3.884 117.399 121.223 0.101 0.000 6.519 41 L HA -0.443 3.909 4.340 0.021 0.000 0.053 41 L C 1.356 178.227 176.870 0.002 0.000 1.992 41 L CA 2.210 57.076 54.840 0.044 0.000 1.661 41 L CB -1.844 40.242 42.059 0.045 0.000 2.744 41 L HN 0.457 8.738 8.230 0.086 0.000 1.041 42 T N 2.677 117.163 114.554 -0.114 0.000 2.962 42 T HA -0.257 3.968 4.350 -0.208 0.000 0.270 42 T C 2.019 176.682 174.700 -0.063 0.000 1.088 42 T CA 4.271 66.191 62.100 -0.300 0.000 1.127 42 T CB -0.355 67.996 68.868 -0.862 0.000 0.883 42 T HN 0.312 8.473 8.240 -0.132 0.000 0.493 43 G N 0.934 109.871 108.800 0.228 0.000 2.402 43 G HA2 -0.326 3.859 3.960 0.376 0.000 0.216 43 G HA3 -0.326 3.906 3.960 0.431 -0.014 0.216 43 G C 0.425 175.366 174.900 0.068 0.000 1.162 43 G CA 1.621 46.904 45.100 0.304 0.000 0.777 43 G HN 0.082 8.482 8.290 0.235 0.031 0.539 44 N N 2.290 121.085 118.700 0.159 0.000 2.043 44 N HA -0.319 4.542 4.740 0.202 0.000 0.193 44 N C 1.808 177.343 175.510 0.042 0.000 1.037 44 N CA 3.781 56.911 53.050 0.134 0.000 0.851 44 N CB 0.246 38.817 38.487 0.139 0.000 1.027 44 N HN -0.065 8.213 8.380 0.191 0.217 0.422 45 T N 3.071 117.641 114.554 0.026 0.000 2.624 45 T HA -0.463 3.889 4.350 0.003 0.000 0.268 45 T C 2.163 176.876 174.700 0.021 0.000 1.041 45 T CA 4.959 67.061 62.100 0.005 0.000 1.159 45 T CB -0.268 68.584 68.868 -0.027 0.000 0.863 45 T HN 0.075 8.333 8.240 0.029 0.000 0.434 46 M N 0.590 120.226 119.600 0.061 0.000 2.117 46 M HA -0.349 4.220 4.480 0.148 0.000 0.262 46 M C 2.167 178.578 176.300 0.186 0.000 1.065 46 M CA 3.934 59.334 55.300 0.167 0.000 1.114 46 M CB -0.592 32.143 32.600 0.226 0.000 1.361 46 M HN -0.090 8.127 8.290 0.059 0.107 0.408 47 c N 1.377 119.970 118.600 -0.013 0.000 2.413 47 c HA -0.435 3.714 4.570 -0.701 0.000 0.277 47 c C 2.029 175.981 174.090 -0.229 0.000 1.228 47 c CA 4.331 60.481 56.329 -0.299 0.000 1.731 47 c CB -1.328 40.998 42.510 -0.306 0.000 2.042 47 c HN 0.264 8.451 8.230 -0.071 0.000 0.468 48 L N -0.294 120.871 121.223 -0.096 0.000 2.013 48 L HA -0.447 3.844 4.340 -0.081 0.000 0.212 48 L C 2.671 179.496 176.870 -0.074 0.000 1.073 48 L CA 3.317 58.115 54.840 -0.070 0.000 0.753 48 L CB -0.557 41.486 42.059 -0.026 0.000 0.890 48 L HN 0.250 8.449 8.230 -0.052 0.000 0.432 49 L N -3.873 117.326 121.223 -0.040 0.000 2.081 49 L HA -0.446 3.885 4.340 -0.015 0.000 0.212 49 L C 1.850 178.696 176.870 -0.039 0.000 1.080 49 L CA 3.188 58.020 54.840 -0.013 0.000 0.754 49 L CB -0.298 41.786 42.059 0.041 0.000 0.893 49 L HN 0.344 8.564 8.230 -0.018 0.000 0.433 50 Q N -1.602 118.132 119.800 -0.110 0.000 2.062 50 Q HA -0.226 4.073 4.340 -0.069 0.000 0.196 50 Q C 2.502 178.367 176.000 -0.224 0.000 0.967 50 Q CA 2.485 58.176 55.803 -0.187 0.000 0.832 50 Q CB -0.360 28.097 28.738 -0.468 0.000 0.899 50 Q HN -0.582 7.482 8.270 -0.152 0.115 0.442 51 A N -1.170 121.490 122.820 -0.267 0.000 1.908 51 A HA -0.209 4.144 4.320 -0.252 -0.184 0.218 51 A C 0.792 178.296 177.584 -0.134 0.000 1.181 51 A CA 2.495 54.402 52.037 -0.216 0.000 0.627 51 A CB 0.112 18.998 19.000 -0.190 0.000 0.818 51 A HN 0.298 8.264 8.150 -0.306 0.000 0.445 52 G N -5.057 103.683 108.800 -0.099 0.000 4.125 52 G HA2 0.186 4.109 3.960 -0.062 0.000 0.301 52 G HA3 0.186 4.114 3.960 -0.053 0.000 0.301 52 G C -0.711 174.159 174.900 -0.050 0.000 1.273 52 G CA -1.613 43.448 45.100 -0.064 0.000 1.095 52 G HN -0.211 8.017 8.290 -0.103 0.000 0.582 53 A N 1.288 124.075 122.820 -0.054 0.000 1.848 53 A HA -0.152 4.319 4.320 -0.024 -0.166 0.217 53 A C -0.363 177.209 177.584 -0.020 0.000 1.220 53 A CA 2.362 54.380 52.037 -0.032 0.000 0.645 53 A CB 0.136 19.118 19.000 -0.030 0.000 0.842 53 A HN -0.637 7.393 8.150 -0.076 0.075 0.451 54 A N -3.080 119.728 122.820 -0.020 0.000 2.758 54 A HA 0.148 4.459 4.320 -0.014 0.000 0.223 54 A C -0.987 176.587 177.584 -0.017 0.000 0.877 54 A CA -0.128 51.900 52.037 -0.015 0.000 1.152 54 A CB 0.663 19.659 19.000 -0.008 0.000 1.239 54 A HN 0.140 8.274 8.150 -0.026 0.000 0.470 55 G N -0.667 108.119 108.800 -0.023 0.000 2.535 55 G HA2 -0.071 3.875 3.960 -0.022 0.000 0.095 55 G HA3 -0.071 3.876 3.960 -0.020 0.000 0.095 55 G C -0.585 174.295 174.900 -0.034 0.000 2.409 55 G CA 0.109 45.194 45.100 -0.024 0.000 1.254 55 G HN -0.317 7.956 8.290 -0.028 0.000 0.367 56 S N -0.113 115.565 115.700 -0.038 0.000 3.307 56 S HA -0.249 4.192 4.470 -0.048 0.000 0.634 56 S C -0.031 174.542 174.600 -0.045 0.000 2.711 56 S CA 0.736 58.905 58.200 -0.051 0.000 2.940 56 S CB -0.092 63.063 63.200 -0.075 0.000 0.331 56 S HN -0.118 8.174 8.310 -0.031 0.000 1.766 57 G N -1.595 107.172 108.800 -0.055 0.000 3.651 57 G HA2 0.195 4.133 3.960 -0.037 0.000 0.267 57 G HA3 0.195 4.129 3.960 -0.043 0.000 0.267 57 G C -0.528 174.339 174.900 -0.055 0.000 1.009 57 G CA 0.157 45.229 45.100 -0.047 0.000 0.866 57 G HN 0.465 8.711 8.290 -0.073 0.000 0.488 58 c N 0.800 119.358 118.600 -0.070 0.000 2.640 58 c HA -0.072 4.520 4.570 -0.075 -0.067 0.330 58 c C -0.462 173.598 174.090 -0.050 0.000 1.416 58 c CA 0.051 56.336 56.329 -0.073 0.000 2.396 58 c CB 0.656 43.107 42.510 -0.097 0.000 2.330 58 c HN -0.760 7.425 8.230 -0.076 0.000 0.704 59 D N 1.488 121.863 120.400 -0.042 0.000 2.446 59 D HA 0.248 4.872 4.640 -0.027 0.000 0.251 59 D C -1.452 174.833 176.300 -0.025 0.000 1.137 59 D CA -0.694 53.289 54.000 -0.028 0.000 0.890 59 D CB 0.911 41.699 40.800 -0.020 0.000 1.071 59 D HN 0.010 8.352 8.370 -0.047 0.000 0.528 60 M N 4.280 123.865 119.600 -0.026 0.000 2.094 60 M HA 0.076 4.620 4.480 -0.018 -0.075 0.348 60 M C -0.514 175.778 176.300 -0.013 0.000 1.267 60 M CA 0.217 55.505 55.300 -0.021 0.000 1.125 60 M CB -0.018 32.566 32.600 -0.025 0.000 1.527 60 M HN 0.364 8.638 8.290 -0.027 0.000 0.447 61 E N 0.000 120.195 120.200 -0.008 0.000 2.725 61 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 61 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 61 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 61 E HN 0.000 8.356 8.360 -0.007 0.000 0.440