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 1ss1_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSTADNKFNK EQQNAFWEIL HLPNLNEEQR NGFIQSLKDD PSQSANLLAE DATA SEQUENCE AKKLNDAQAP KA 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 3.954 3.960 -0.010 0.000 0.244 -1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 -1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 0 S N -0.707 114.987 115.700 -0.010 0.000 6.434 0 S HA 0.218 4.683 4.470 -0.009 0.000 0.095 0 S C -0.584 174.010 174.600 -0.009 0.000 1.248 0 S CA 0.116 58.309 58.200 -0.011 0.000 1.312 0 S CB 0.952 64.142 63.200 -0.017 0.000 1.909 0 S HN 0.019 8.324 8.310 -0.008 0.000 0.583 1 T N 1.829 116.376 114.554 -0.011 0.000 3.579 1 T HA 0.242 4.590 4.350 -0.002 0.000 0.182 1 T C -0.813 173.884 174.700 -0.005 0.000 0.819 1 T CA 1.675 63.771 62.100 -0.006 0.000 0.959 1 T CB 0.616 69.480 68.868 -0.006 0.000 1.037 1 T HN 0.071 8.302 8.240 -0.015 0.000 0.303 2 A N 0.537 123.351 122.820 -0.011 0.000 2.419 2 A HA 0.333 4.655 4.320 0.003 0.000 0.233 2 A C -1.039 176.530 177.584 -0.025 0.000 1.217 2 A CA -0.076 51.956 52.037 -0.007 0.000 0.944 2 A CB 0.882 19.884 19.000 0.003 0.000 1.025 2 A HN -0.243 7.896 8.150 -0.019 0.000 0.524 3 D N -1.277 119.098 120.400 -0.042 0.000 2.860 3 D HA -0.368 4.234 4.640 -0.064 0.000 0.229 3 D C -1.461 174.779 176.300 -0.100 0.000 1.169 3 D CA 1.028 54.993 54.000 -0.059 0.000 0.737 3 D CB -0.720 40.059 40.800 -0.036 0.000 1.080 3 D HN 0.083 8.431 8.370 -0.037 0.000 0.424 4 N N -5.395 113.214 118.700 -0.151 0.000 2.691 4 N HA -0.454 4.109 4.740 -0.294 0.000 0.277 4 N C 0.098 175.499 175.510 -0.182 0.000 1.029 4 N CA 1.316 54.169 53.050 -0.328 0.000 0.798 4 N CB -0.468 37.661 38.487 -0.596 0.000 0.922 4 N HN 0.164 8.428 8.380 -0.117 0.046 0.562 5 K N 1.578 121.992 120.400 0.023 0.000 3.256 5 K HA -0.145 4.205 4.320 0.051 0.000 0.285 5 K C -0.370 176.396 176.600 0.276 0.000 1.086 5 K CA -0.059 56.291 56.287 0.104 0.000 1.125 5 K CB -1.268 31.282 32.500 0.083 0.000 1.292 5 K HN -0.369 7.897 8.250 0.028 0.000 0.312 6 F N 2.271 122.221 119.950 -0.000 0.000 2.677 6 F HA -0.014 4.521 4.527 0.013 0.000 0.358 6 F C -0.213 175.575 175.800 -0.020 0.000 1.266 6 F CA -2.051 55.951 58.000 0.003 0.000 1.262 6 F CB -2.432 36.581 39.000 0.023 0.000 1.684 6 F HN 0.535 8.849 8.300 0.195 0.102 0.671 7 N N 3.646 122.423 118.700 0.129 0.000 2.149 7 N HA -0.274 4.487 4.740 0.036 0.000 0.215 7 N C 0.799 176.311 175.510 0.005 0.000 1.357 7 N CA 1.529 54.605 53.050 0.043 0.000 0.869 7 N CB 0.576 39.075 38.487 0.020 0.000 1.063 7 N HN -0.175 8.239 8.380 0.139 0.049 0.439 8 K N -0.833 119.551 120.400 -0.027 0.000 2.160 8 K HA -0.433 3.841 4.320 -0.077 0.000 0.206 8 K C 2.370 178.934 176.600 -0.060 0.000 1.047 8 K CA 3.420 59.672 56.287 -0.058 0.000 0.930 8 K CB -0.296 32.167 32.500 -0.062 0.000 0.720 8 K HN 0.418 8.654 8.250 -0.023 0.000 0.450 9 E N -1.233 118.938 120.200 -0.049 0.000 2.076 9 E HA -0.260 4.056 4.350 -0.056 0.000 0.190 9 E C 1.697 178.247 176.600 -0.083 0.000 0.979 9 E CA 2.736 59.101 56.400 -0.057 0.000 0.807 9 E CB -0.426 29.246 29.700 -0.047 0.000 0.761 9 E HN 0.043 8.359 8.360 -0.037 0.022 0.454 10 Q N -1.109 118.630 119.800 -0.100 0.000 2.137 10 Q HA -0.182 4.012 4.340 -0.244 0.000 0.198 10 Q C 2.234 178.089 176.000 -0.242 0.000 0.960 10 Q CA 2.799 58.466 55.803 -0.226 0.000 0.847 10 Q CB -0.166 28.415 28.738 -0.262 0.000 0.915 10 Q HN -0.110 8.051 8.270 -0.062 0.072 0.448 11 Q N 0.316 120.083 119.800 -0.054 0.000 2.181 11 Q HA -0.403 4.067 4.340 0.216 0.000 0.205 11 Q C 1.896 177.930 176.000 0.057 0.000 0.980 11 Q CA 3.189 59.031 55.803 0.066 0.000 0.862 11 Q CB -0.281 28.472 28.738 0.025 0.000 0.905 11 Q HN 0.810 8.942 8.270 -0.021 0.126 0.429 12 N N -0.423 118.266 118.700 -0.018 0.000 2.137 12 N HA -0.383 4.361 4.740 0.007 0.000 0.190 12 N C 1.437 177.000 175.510 0.090 0.000 1.017 12 N CA 2.921 55.980 53.050 0.015 0.000 0.859 12 N CB -0.061 38.413 38.487 -0.022 0.000 1.002 12 N HN -0.621 7.702 8.380 -0.054 0.024 0.428 13 A N -0.801 122.030 122.820 0.017 0.000 1.892 13 A HA -0.339 3.973 4.320 -0.014 0.000 0.218 13 A C 1.517 179.183 177.584 0.136 0.000 1.188 13 A CA 2.972 55.011 52.037 0.003 0.000 0.631 13 A CB -0.629 18.288 19.000 -0.139 0.000 0.822 13 A HN -0.280 7.713 8.150 -0.059 0.122 0.447 14 F N 0.280 120.296 119.950 0.110 0.000 2.046 14 F HA -0.406 4.247 4.527 0.211 0.000 0.297 14 F C 1.373 177.344 175.800 0.286 0.000 1.123 14 F CA 4.148 62.286 58.000 0.230 0.000 1.199 14 F CB -0.123 39.066 39.000 0.314 0.000 0.972 14 F HN -0.696 7.723 8.300 0.340 0.085 0.474 15 W N -2.057 119.486 121.300 0.405 0.000 2.333 15 W HA -0.432 4.427 4.660 0.331 0.000 0.316 15 W C 2.368 178.952 176.519 0.109 0.000 1.215 15 W CA 4.024 61.512 57.345 0.240 0.000 1.278 15 W CB -0.392 29.142 29.460 0.124 0.000 1.154 15 W HN -0.639 8.018 8.180 0.795 0.000 0.486 16 E N -2.596 117.791 120.200 0.312 0.000 2.209 16 E HA -0.411 4.067 4.350 0.212 0.000 0.196 16 E C 2.895 179.550 176.600 0.092 0.000 0.993 16 E CA 3.405 59.911 56.400 0.177 0.000 0.819 16 E CB -0.447 29.318 29.700 0.109 0.000 0.745 16 E HN -0.205 8.362 8.360 0.346 0.000 0.477 17 I N -0.029 120.570 120.570 0.047 0.000 2.235 17 I HA -0.392 3.759 4.170 -0.032 0.000 0.241 17 I C 1.229 177.329 176.117 -0.027 0.000 1.085 17 I CA 3.628 64.912 61.300 -0.027 0.000 1.378 17 I CB 0.298 38.246 38.000 -0.087 0.000 1.076 17 I HN -0.140 7.949 8.210 0.099 0.181 0.415 18 L N -2.348 118.816 121.223 -0.097 0.000 2.141 18 L HA -0.389 3.876 4.340 -0.125 0.000 0.209 18 L C 2.340 179.216 176.870 0.010 0.000 1.094 18 L CA 2.428 57.206 54.840 -0.104 0.000 0.763 18 L CB -0.647 41.323 42.059 -0.148 0.000 0.908 18 L HN 0.169 8.154 8.230 -0.112 0.178 0.437 19 H N -0.741 118.271 119.070 -0.097 0.000 2.294 19 H HA -0.154 4.324 4.556 -0.129 0.000 0.306 19 H C 1.283 176.584 175.328 -0.045 0.000 1.065 19 H CA 1.781 57.774 56.048 -0.092 0.000 1.343 19 H CB 0.744 30.462 29.762 -0.074 0.000 1.396 19 H HN 0.257 8.478 8.280 0.126 0.134 0.506 20 L N -0.653 120.603 121.223 0.055 0.000 4.256 20 L HA -0.248 4.099 4.340 0.012 0.000 0.482 20 L C -2.263 174.563 176.870 -0.072 0.000 1.056 20 L CA -0.232 54.608 54.840 -0.000 0.000 0.622 20 L CB -1.695 40.384 42.059 0.033 0.000 1.418 20 L HN -0.523 7.678 8.230 0.125 0.104 0.738 21 P HA -0.027 4.272 4.420 -0.201 0.000 0.263 21 P C -1.062 176.183 177.300 -0.091 0.000 1.345 21 P CA 1.078 64.066 63.100 -0.187 0.000 1.119 21 P CB -1.158 30.385 31.700 -0.261 0.000 1.363 22 N N -2.720 115.942 118.700 -0.063 0.000 2.801 22 N HA -0.147 4.572 4.740 -0.036 0.000 0.150 22 N C -2.203 173.299 175.510 -0.014 0.000 1.384 22 N CA 0.733 53.762 53.050 -0.034 0.000 2.168 22 N CB 0.163 38.635 38.487 -0.025 0.000 1.187 22 N HN 0.025 8.363 8.380 -0.070 0.000 0.846 23 L N -0.022 121.196 121.223 -0.007 0.000 2.334 23 L HA 0.277 4.828 4.340 0.023 -0.197 0.273 23 L C -2.350 174.524 176.870 0.006 0.000 1.013 23 L CA -1.045 53.808 54.840 0.020 0.000 0.816 23 L CB 3.154 45.252 42.059 0.065 0.000 1.278 23 L HN 0.052 8.268 8.230 -0.022 0.000 0.431 24 N N 5.080 123.782 118.700 0.003 0.000 2.386 24 N HA -0.237 4.492 4.740 -0.020 0.000 0.273 24 N C 1.161 176.661 175.510 -0.017 0.000 1.331 24 N CA 1.139 54.179 53.050 -0.016 0.000 0.891 24 N CB 0.289 38.758 38.487 -0.029 0.000 1.139 24 N HN -0.070 8.585 8.380 0.011 -0.268 0.487 25 E N 5.973 126.160 120.200 -0.022 0.000 2.267 25 E HA -0.485 3.858 4.350 -0.011 0.000 0.197 25 E C 1.595 178.176 176.600 -0.032 0.000 0.998 25 E CA 3.520 59.906 56.400 -0.022 0.000 0.830 25 E CB -0.345 29.339 29.700 -0.027 0.000 0.751 25 E HN 0.493 8.838 8.360 -0.025 0.000 0.491 26 E N -0.744 119.431 120.200 -0.043 0.000 2.208 26 E HA -0.244 4.076 4.350 -0.051 0.000 0.193 26 E C 2.350 178.890 176.600 -0.100 0.000 0.988 26 E CA 2.695 59.059 56.400 -0.059 0.000 0.828 26 E CB -0.476 29.191 29.700 -0.055 0.000 0.763 26 E HN 0.414 8.704 8.360 -0.039 0.048 0.478 27 Q N -0.784 118.951 119.800 -0.109 0.000 2.123 27 Q HA -0.200 3.952 4.340 -0.312 0.000 0.199 27 Q C 2.654 178.533 176.000 -0.201 0.000 0.966 27 Q CA 2.571 58.242 55.803 -0.220 0.000 0.845 27 Q CB -0.129 28.520 28.738 -0.149 0.000 0.907 27 Q HN 0.218 8.248 8.270 -0.068 0.200 0.439 28 R N -0.329 120.174 120.500 0.005 0.000 2.080 28 R HA -0.426 4.118 4.340 0.340 0.000 0.236 28 R C 2.396 178.716 176.300 0.034 0.000 1.137 28 R CA 4.257 60.425 56.100 0.113 0.000 0.943 28 R CB -0.287 30.038 30.300 0.041 0.000 0.846 28 R HN 0.102 8.274 8.270 -0.005 0.095 0.431 29 N N -1.182 117.498 118.700 -0.034 0.000 2.036 29 N HA -0.293 4.418 4.740 -0.049 0.000 0.195 29 N C 2.193 177.676 175.510 -0.044 0.000 1.037 29 N CA 3.140 56.165 53.050 -0.043 0.000 0.855 29 N CB -0.458 38.005 38.487 -0.040 0.000 1.033 29 N HN 0.076 8.433 8.380 -0.039 0.000 0.423 30 G N -1.576 107.158 108.800 -0.111 0.000 2.469 30 G HA2 -0.336 3.571 3.960 -0.089 0.000 0.220 30 G HA3 -0.336 3.475 3.960 -0.248 0.000 0.220 30 G C 1.525 176.369 174.900 -0.093 0.000 1.136 30 G CA 2.203 47.214 45.100 -0.149 0.000 0.759 30 G HN -0.262 7.946 8.290 -0.137 0.000 0.562 31 F N 0.901 120.835 119.950 -0.027 0.000 2.234 31 F HA -0.158 4.367 4.527 -0.004 0.000 0.299 31 F C 2.026 177.818 175.800 -0.013 0.000 1.087 31 F CA 1.872 59.860 58.000 -0.020 0.000 1.340 31 F CB -0.221 38.758 39.000 -0.035 0.000 1.031 31 F HN -0.290 7.829 8.300 -0.110 0.115 0.500 32 I N -0.834 119.812 120.570 0.127 0.000 2.233 32 I HA -0.604 3.611 4.170 0.076 0.000 0.243 32 I C 1.729 177.915 176.117 0.116 0.000 1.093 32 I CA 3.685 65.022 61.300 0.061 0.000 1.380 32 I CB -0.595 37.362 38.000 -0.071 0.000 1.067 32 I HN -0.355 7.765 8.210 0.087 0.142 0.413 33 Q N -0.296 119.551 119.800 0.078 0.000 2.050 33 Q HA -0.419 3.965 4.340 0.074 0.000 0.202 33 Q C 2.629 178.682 176.000 0.088 0.000 0.980 33 Q CA 3.649 59.493 55.803 0.070 0.000 0.840 33 Q CB -0.400 28.359 28.738 0.034 0.000 0.898 33 Q HN -0.039 8.261 8.270 0.050 0.000 0.424 34 S N -1.168 114.590 115.700 0.098 0.000 2.382 34 S HA -0.316 4.205 4.470 0.085 0.000 0.228 34 S C 2.209 176.900 174.600 0.151 0.000 1.027 34 S CA 3.161 61.428 58.200 0.112 0.000 0.991 34 S CB -0.026 63.248 63.200 0.123 0.000 0.823 34 S HN -0.400 7.963 8.310 0.089 0.000 0.469 35 L N 2.050 123.391 121.223 0.197 0.000 2.023 35 L HA -0.167 4.313 4.340 0.232 0.000 0.205 35 L C 1.149 178.218 176.870 0.331 0.000 1.073 35 L CA 2.334 57.334 54.840 0.266 0.000 0.745 35 L CB -0.358 41.872 42.059 0.286 0.000 0.900 35 L HN -0.347 7.817 8.230 0.197 0.184 0.435 36 K N -1.457 119.088 120.400 0.242 0.000 1.978 36 K HA -0.353 4.123 4.320 -0.008 -0.161 0.214 36 K C 2.001 178.632 176.600 0.052 0.000 1.049 36 K CA 2.685 59.031 56.287 0.099 0.000 0.939 36 K CB -0.347 32.200 32.500 0.078 0.000 0.721 36 K HN 0.207 8.466 8.250 0.222 0.124 0.441 37 D N -2.818 117.622 120.400 0.066 0.000 2.271 37 D HA -0.187 4.467 4.640 0.023 0.000 0.207 37 D C -0.032 176.306 176.300 0.064 0.000 0.983 37 D CA 2.282 56.310 54.000 0.048 0.000 0.878 37 D CB 0.209 41.037 40.800 0.047 0.000 0.920 37 D HN -0.504 7.913 8.370 0.078 0.000 0.479 38 D N -4.235 116.231 120.400 0.109 0.000 2.358 38 D HA 0.383 5.081 4.640 0.097 0.000 0.253 38 D C -1.080 175.344 176.300 0.207 0.000 1.288 38 D CA -2.581 51.493 54.000 0.123 0.000 0.950 38 D CB 1.821 42.681 40.800 0.100 0.000 1.197 38 D HN -0.931 7.361 8.370 0.136 0.160 0.550 39 P HA 0.017 4.927 4.420 0.817 0.000 0.222 39 P C 1.329 178.768 177.300 0.231 0.000 1.153 39 P CA 1.125 64.496 63.100 0.451 0.000 0.798 39 P CB 0.952 32.897 31.700 0.409 0.000 0.796 40 S N -2.222 113.562 115.700 0.140 0.000 2.515 40 S HA -0.176 4.332 4.470 0.064 0.000 0.231 40 S C 0.845 175.478 174.600 0.055 0.000 0.987 40 S CA 1.960 60.207 58.200 0.077 0.000 0.936 40 S CB -0.723 62.513 63.200 0.061 0.000 0.766 40 S HN -0.122 8.240 8.310 0.136 0.029 0.528 41 Q N -0.729 119.117 119.800 0.077 0.000 2.392 41 Q HA 0.099 4.462 4.340 0.039 0.000 0.203 41 Q C 0.860 176.873 176.000 0.023 0.000 0.917 41 Q CA 0.720 56.557 55.803 0.057 0.000 0.939 41 Q CB 0.530 29.318 28.738 0.084 0.000 1.063 41 Q HN -0.670 7.481 8.270 0.117 0.190 0.516 42 S N 1.117 116.812 115.700 -0.009 0.000 2.413 42 S HA -0.452 3.955 4.470 -0.106 0.000 0.237 42 S C 1.088 175.621 174.600 -0.111 0.000 1.044 42 S CA 3.590 61.716 58.200 -0.123 0.000 1.024 42 S CB -0.320 62.693 63.200 -0.313 0.000 0.829 42 S HN -0.220 7.932 8.310 0.027 0.174 0.475 43 A N 0.775 123.552 122.820 -0.072 0.000 1.898 43 A HA -0.151 4.119 4.320 -0.083 0.000 0.214 43 A C 2.181 179.730 177.584 -0.058 0.000 1.183 43 A CA 2.583 54.580 52.037 -0.066 0.000 0.622 43 A CB -0.753 18.221 19.000 -0.043 0.000 0.824 43 A HN 0.178 8.261 8.150 -0.049 0.037 0.444 44 N N -0.742 117.940 118.700 -0.030 0.000 2.188 44 N HA -0.128 4.602 4.740 -0.018 0.000 0.184 44 N C 2.315 177.804 175.510 -0.034 0.000 1.018 44 N CA 2.552 55.594 53.050 -0.014 0.000 0.858 44 N CB -0.114 38.386 38.487 0.021 0.000 0.989 44 N HN -0.502 7.785 8.380 -0.016 0.083 0.426 45 L N -0.887 120.307 121.223 -0.048 0.000 2.068 45 L HA -0.113 4.192 4.340 -0.058 0.000 0.204 45 L C 1.833 178.463 176.870 -0.399 0.000 1.076 45 L CA 2.817 57.578 54.840 -0.133 0.000 0.753 45 L CB -0.945 41.120 42.059 0.010 0.000 0.910 45 L HN 0.384 8.597 8.230 -0.027 0.000 0.439 46 L N -0.718 120.352 121.223 -0.256 0.000 2.042 46 L HA -0.424 3.731 4.340 -0.309 0.000 0.210 46 L C 1.795 178.520 176.870 -0.242 0.000 1.076 46 L CA 3.165 57.852 54.840 -0.254 0.000 0.749 46 L CB -0.359 41.602 42.059 -0.163 0.000 0.893 46 L HN -0.244 7.779 8.230 -0.169 0.106 0.432 47 A N -2.126 120.588 122.820 -0.175 0.000 1.855 47 A HA -0.328 3.927 4.320 -0.108 0.000 0.215 47 A C 1.873 179.372 177.584 -0.142 0.000 1.191 47 A CA 3.212 55.173 52.037 -0.125 0.000 0.613 47 A CB -1.015 17.939 19.000 -0.076 0.000 0.829 47 A HN -0.157 7.903 8.150 -0.150 0.000 0.442 48 E N -1.399 118.707 120.200 -0.158 0.000 2.085 48 E HA -0.393 3.947 4.350 -0.017 0.000 0.194 48 E C 2.439 178.937 176.600 -0.169 0.000 0.994 48 E CA 3.260 59.606 56.400 -0.089 0.000 0.801 48 E CB -0.099 29.626 29.700 0.042 0.000 0.743 48 E HN -0.515 7.753 8.360 -0.154 0.000 0.453 49 A N -1.368 121.084 122.820 -0.613 0.000 1.968 49 A HA -0.311 3.867 4.320 -0.237 0.000 0.217 49 A C 1.865 179.330 177.584 -0.198 0.000 1.169 49 A CA 3.108 54.779 52.037 -0.610 0.000 0.638 49 A CB -0.810 17.488 19.000 -1.169 0.000 0.812 49 A HN 0.417 8.098 8.150 -0.767 0.009 0.446 50 K N -1.019 119.271 120.400 -0.184 0.000 1.985 50 K HA -0.272 4.004 4.320 -0.072 0.000 0.210 50 K C 2.622 179.195 176.600 -0.044 0.000 1.047 50 K CA 2.812 59.046 56.287 -0.089 0.000 0.932 50 K CB -0.134 32.317 32.500 -0.082 0.000 0.716 50 K HN -0.256 7.734 8.250 -0.243 0.114 0.439 51 K N -1.484 118.893 120.400 -0.038 0.000 2.057 51 K HA -0.225 4.089 4.320 -0.010 0.000 0.206 51 K C 2.428 179.034 176.600 0.010 0.000 1.050 51 K CA 2.821 59.101 56.287 -0.011 0.000 0.935 51 K CB -0.479 32.017 32.500 -0.007 0.000 0.715 51 K HN -0.203 8.013 8.250 -0.058 0.000 0.439 52 L N 0.177 121.418 121.223 0.030 0.000 1.989 52 L HA -0.474 3.898 4.340 0.053 0.000 0.211 52 L C 1.362 178.263 176.870 0.051 0.000 1.071 52 L CA 3.757 58.636 54.840 0.064 0.000 0.749 52 L CB -0.129 42.017 42.059 0.144 0.000 0.890 52 L HN -0.082 8.160 8.230 0.020 0.000 0.431 53 N N -1.600 117.128 118.700 0.048 0.000 2.094 53 N HA -0.420 4.345 4.740 0.042 0.000 0.191 53 N C 1.916 177.435 175.510 0.015 0.000 1.023 53 N CA 3.352 56.422 53.050 0.033 0.000 0.857 53 N CB -0.411 38.089 38.487 0.021 0.000 1.013 53 N HN -0.349 8.057 8.380 0.044 0.000 0.426 54 D N 0.644 121.049 120.400 0.009 0.000 2.092 54 D HA -0.324 4.317 4.640 0.002 0.000 0.193 54 D C 1.117 177.421 176.300 0.006 0.000 0.994 54 D CA 3.108 57.110 54.000 0.004 0.000 0.828 54 D CB -0.191 40.610 40.800 0.001 0.000 0.963 54 D HN -0.652 7.631 8.370 0.007 0.091 0.450 55 A N -1.823 121.003 122.820 0.010 0.000 1.854 55 A HA -0.232 4.091 4.320 0.006 0.000 0.214 55 A C 1.264 178.854 177.584 0.009 0.000 1.192 55 A CA 2.309 54.351 52.037 0.009 0.000 0.611 55 A CB 0.230 19.237 19.000 0.012 0.000 0.832 55 A HN -0.371 7.786 8.150 0.012 0.000 0.442 56 Q N -2.894 116.915 119.800 0.015 0.000 2.437 56 Q HA -0.219 4.126 4.340 0.009 0.000 0.210 56 Q C 0.440 176.444 176.000 0.006 0.000 0.972 56 Q CA 0.678 56.489 55.803 0.013 0.000 0.903 56 Q CB -0.179 28.572 28.738 0.021 0.000 0.967 56 Q HN -0.020 8.161 8.270 0.021 0.102 0.486 57 A N 1.577 124.400 122.820 0.005 0.000 2.546 57 A HA -0.080 4.447 4.320 -0.004 -0.210 0.243 57 A C -0.839 176.742 177.584 -0.005 0.000 1.063 57 A CA -1.238 50.798 52.037 -0.002 0.000 0.757 57 A CB -0.263 18.735 19.000 -0.004 0.000 0.991 57 A HN -0.562 7.414 8.150 0.007 0.178 0.503 58 P HA -0.120 4.296 4.420 -0.007 0.000 0.210 58 P C -0.467 176.828 177.300 -0.008 0.000 1.191 58 P CA 0.526 63.620 63.100 -0.009 0.000 0.917 58 P CB 0.213 31.905 31.700 -0.013 0.000 0.778 59 K N 0.229 120.623 120.400 -0.010 0.000 2.584 59 K HA -0.191 4.124 4.320 -0.008 0.000 0.277 59 K C -0.279 176.318 176.600 -0.006 0.000 0.960 59 K CA 0.898 57.180 56.287 -0.008 0.000 0.975 59 K CB 0.101 32.596 32.500 -0.010 0.000 0.885 59 K HN 0.108 8.350 8.250 -0.013 0.000 0.515 60 A N 0.000 122.817 122.820 -0.004 0.000 0.000 60 A HA 0.000 4.318 4.320 -0.003 0.000 0.000 60 A CA 0.000 52.035 52.037 -0.003 0.000 0.000 60 A CB 0.000 18.998 19.000 -0.003 0.000 0.000 60 A HN 0.000 8.147 8.150 -0.005 0.000 0.000