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 1era_1_A DATA FIRST_RESID 1 DATA SEQUENCE RIcFNHQSSQ PQTTKTcSPG ESScYHKQWS DFRGTIIERG cGcPTVKPGI DATA SEQUENCE KLSccESEVc NN 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 R HA 0.000 4.313 4.340 -0.046 0.000 0.208 1 R C 0.000 176.258 176.300 -0.070 0.000 0.893 1 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 1 R CB 0.000 30.280 30.300 -0.034 0.000 0.687 2 I N -2.407 118.100 120.570 -0.105 0.000 3.095 2 I HA 0.343 4.430 4.170 -0.138 0.000 0.310 2 I C -1.352 174.626 176.117 -0.231 0.000 1.196 2 I CA -1.404 59.794 61.300 -0.170 0.000 0.985 2 I CB 5.066 42.934 38.000 -0.219 0.000 1.250 2 I HN 0.130 8.281 8.210 -0.098 0.000 0.446 3 c N 0.807 119.229 118.600 -0.295 0.000 2.931 3 c HA 0.308 4.660 4.570 -0.364 0.000 0.370 3 c C -0.895 172.975 174.090 -0.366 0.000 1.071 3 c CA -0.205 55.934 56.329 -0.317 0.000 1.266 3 c CB 2.948 45.360 42.510 -0.164 0.000 1.691 3 c HN 0.334 8.400 8.230 -0.274 0.000 0.511 4 F N 3.537 123.414 119.950 -0.123 0.000 2.506 4 F HA 0.072 4.773 4.527 0.042 -0.149 0.351 4 F C 0.477 176.093 175.800 -0.306 0.000 1.136 4 F CA 0.688 58.596 58.000 -0.154 0.000 1.298 4 F CB 1.099 39.938 39.000 -0.269 0.000 1.145 4 F HN 0.130 8.347 8.300 -0.382 -0.146 0.593 5 N N -2.062 116.634 118.700 -0.007 0.000 2.553 5 N HA 0.231 4.905 4.740 -0.110 0.000 0.298 5 N C -1.793 173.736 175.510 0.032 0.000 1.596 5 N CA -0.924 52.109 53.050 -0.028 0.000 0.910 5 N CB 0.768 39.295 38.487 0.066 0.000 1.336 5 N HN 0.510 9.087 8.380 0.329 0.000 0.497 6 H N -3.439 115.668 119.070 0.063 0.000 3.436 6 H HA 0.268 4.845 4.556 0.035 0.000 0.312 6 H C -1.351 173.983 175.328 0.010 0.000 1.675 6 H CA -1.848 54.218 56.048 0.030 0.000 1.361 6 H CB 1.701 31.469 29.762 0.010 0.000 1.731 6 H HN -0.663 6.907 8.280 -1.182 0.000 0.732 7 Q N -1.684 118.196 119.800 0.133 0.000 2.462 7 Q HA 0.311 4.847 4.340 -0.006 -0.199 0.285 7 Q C 0.152 176.165 176.000 0.021 0.000 1.035 7 Q CA -1.200 54.622 55.803 0.033 0.000 0.799 7 Q CB 3.562 32.308 28.738 0.014 0.000 1.452 7 Q HN -0.009 8.383 8.270 0.203 0.000 0.404 8 S N 0.868 116.550 115.700 -0.031 0.000 3.366 8 S HA -0.396 4.034 4.470 -0.066 0.000 0.625 8 S C -0.211 174.371 174.600 -0.031 0.000 2.797 8 S CA 1.794 59.964 58.200 -0.049 0.000 3.953 8 S CB -0.154 63.006 63.200 -0.066 0.000 0.301 8 S HN 0.434 8.712 8.310 -0.054 0.000 1.237 9 S N 2.041 117.712 115.700 -0.047 0.000 2.422 9 S HA 0.189 4.620 4.470 -0.065 0.000 0.298 9 S C -1.779 172.785 174.600 -0.059 0.000 1.118 9 S CA 0.012 58.178 58.200 -0.058 0.000 1.083 9 S CB -0.256 62.907 63.200 -0.062 0.000 0.971 9 S HN -0.025 8.252 8.310 -0.054 0.000 0.478 10 Q N 3.849 123.599 119.800 -0.084 0.000 2.594 10 Q HA 0.251 4.544 4.340 -0.079 0.000 0.278 10 Q C -2.856 173.035 176.000 -0.180 0.000 0.961 10 Q CA -2.137 53.608 55.803 -0.097 0.000 0.844 10 Q CB -0.185 28.520 28.738 -0.054 0.000 1.475 10 Q HN -0.095 8.113 8.270 -0.104 0.000 0.389 11 P HA -0.231 4.091 4.420 -0.163 0.000 0.225 11 P C -0.985 176.129 177.300 -0.310 0.000 1.054 11 P CA 0.166 63.162 63.100 -0.174 0.000 1.244 11 P CB -0.915 30.724 31.700 -0.101 0.000 1.310 12 Q N 2.271 121.774 119.800 -0.496 0.000 2.436 12 Q HA -0.421 2.469 4.340 -2.417 0.000 0.326 12 Q C -1.024 174.763 176.000 -0.355 0.000 1.079 12 Q CA 1.081 56.277 55.803 -1.012 0.000 1.049 12 Q CB -0.188 28.140 28.738 -0.683 0.000 1.047 12 Q HN -0.172 7.870 8.270 -0.386 -0.004 0.386 13 T N 3.205 117.649 114.554 -0.183 0.000 2.824 13 T HA 0.308 4.712 4.350 0.091 0.000 0.280 13 T C -1.035 173.874 174.700 0.348 0.000 0.995 13 T CA -1.894 60.303 62.100 0.162 0.000 1.009 13 T CB 1.958 70.911 68.868 0.142 0.000 0.955 13 T HN -0.111 7.840 8.240 -0.481 0.000 0.452 14 T N 1.715 116.374 114.554 0.175 0.000 2.859 14 T HA 0.282 4.742 4.350 -0.009 -0.115 0.281 14 T C -0.579 174.111 174.700 -0.017 0.000 1.005 14 T CA -1.795 60.312 62.100 0.013 0.000 1.025 14 T CB 1.232 70.029 68.868 -0.118 0.000 0.977 14 T HN 0.274 8.586 8.240 0.119 0.000 0.458 15 K N 4.769 125.133 120.400 -0.061 0.000 2.376 15 K HA 0.265 4.575 4.320 -0.017 0.000 0.257 15 K C -1.050 175.513 176.600 -0.063 0.000 0.939 15 K CA -1.280 54.986 56.287 -0.036 0.000 0.809 15 K CB 2.917 35.411 32.500 -0.009 0.000 1.121 15 K HN 0.505 8.683 8.250 -0.120 0.000 0.425 16 T N 5.827 120.355 114.554 -0.044 0.000 2.799 16 T HA -0.088 4.355 4.350 -0.067 -0.133 0.296 16 T C 0.072 174.755 174.700 -0.029 0.000 0.947 16 T CA 1.526 63.599 62.100 -0.045 0.000 1.141 16 T CB 0.224 69.074 68.868 -0.031 0.000 0.891 16 T HN 0.186 8.409 8.240 -0.029 0.000 0.533 17 c N 5.772 124.353 118.600 -0.033 0.000 2.378 17 c HA -0.237 4.333 4.570 -0.001 0.000 0.395 17 c C -0.085 174.004 174.090 -0.001 0.000 1.476 17 c CA 1.134 57.457 56.329 -0.010 0.000 1.541 17 c CB -0.138 42.367 42.510 -0.008 0.000 2.524 17 c HN 0.283 8.483 8.230 -0.050 0.000 0.595 18 S N 6.586 122.292 115.700 0.010 0.000 2.624 18 S HA 0.188 4.661 4.470 0.006 0.000 0.263 18 S C -1.805 172.801 174.600 0.009 0.000 1.287 18 S CA -1.429 56.777 58.200 0.010 0.000 0.990 18 S CB 0.224 63.434 63.200 0.016 0.000 0.950 18 S HN -0.103 8.218 8.310 0.018 0.000 0.561 19 P HA -0.238 4.185 4.420 0.005 0.000 0.267 19 P C 0.923 178.228 177.300 0.008 0.000 1.195 19 P CA 0.950 64.054 63.100 0.006 0.000 0.773 19 P CB -0.041 31.662 31.700 0.005 0.000 0.837 20 G N 2.860 111.664 108.800 0.007 0.000 2.708 20 G HA2 -0.381 3.583 3.960 0.007 0.000 0.229 20 G HA3 -0.381 3.584 3.960 0.008 0.000 0.229 20 G C -0.426 174.481 174.900 0.012 0.000 1.236 20 G CA 0.597 45.702 45.100 0.008 0.000 0.749 20 G HN 0.378 8.671 8.290 0.006 0.000 0.515 21 E N 3.837 124.047 120.200 0.016 0.000 2.159 21 E HA 0.033 4.399 4.350 0.027 0.000 0.272 21 E C -0.681 175.931 176.600 0.020 0.000 1.138 21 E CA -0.107 56.308 56.400 0.025 0.000 0.915 21 E CB -0.077 29.643 29.700 0.034 0.000 1.028 21 E HN -0.250 7.998 8.360 0.015 0.121 0.423 22 S N 5.368 121.081 115.700 0.021 0.000 2.664 22 S HA 0.213 4.689 4.470 0.010 0.000 0.245 22 S C -1.095 173.518 174.600 0.021 0.000 1.019 22 S CA -0.579 57.630 58.200 0.015 0.000 0.996 22 S CB 0.366 63.573 63.200 0.012 0.000 0.878 22 S HN 0.113 8.437 8.310 0.024 0.000 0.493 23 S N 0.356 116.077 115.700 0.035 0.000 2.579 23 S HA 0.297 4.786 4.470 0.032 0.000 0.272 23 S C -2.165 172.477 174.600 0.070 0.000 1.141 23 S CA -0.655 57.573 58.200 0.047 0.000 0.843 23 S CB 1.497 64.731 63.200 0.057 0.000 1.122 23 S HN -0.698 7.570 8.310 0.041 0.067 0.468 24 c N 0.683 119.321 118.600 0.064 0.000 2.358 24 c HA 0.661 5.357 4.570 0.054 -0.094 0.354 24 c C -1.200 172.977 174.090 0.144 0.000 1.183 24 c CA -0.774 55.589 56.329 0.055 0.000 2.150 24 c CB 2.467 44.969 42.510 -0.013 0.000 2.361 24 c HN 0.064 8.325 8.230 0.052 0.000 0.535 25 Y N -2.424 117.913 120.300 0.062 0.000 2.470 25 Y HA 0.503 5.259 4.550 0.093 -0.150 0.341 25 Y C -2.773 173.223 175.900 0.161 0.000 1.021 25 Y CA -2.322 55.833 58.100 0.093 0.000 1.025 25 Y CB 2.452 40.953 38.460 0.067 0.000 1.266 25 Y HN 0.937 9.114 8.280 -0.172 0.000 0.448 26 H N 6.208 125.366 119.070 0.147 0.000 2.708 26 H HA 0.357 4.868 4.556 -0.075 0.000 0.320 26 H C -1.812 173.659 175.328 0.239 0.000 0.991 26 H CA -1.948 54.147 56.048 0.079 0.000 1.243 26 H CB 2.499 32.290 29.762 0.049 0.000 1.446 26 H HN 0.157 8.650 8.280 0.355 0.000 0.502 27 K N 9.290 129.842 120.400 0.253 0.000 2.347 27 K HA 0.632 5.257 4.320 0.127 -0.229 0.262 27 K C -1.969 174.706 176.600 0.124 0.000 1.052 27 K CA -1.501 54.921 56.287 0.225 0.000 0.946 27 K CB 1.666 34.459 32.500 0.488 0.000 1.220 27 K HN 0.380 8.772 8.250 0.404 0.100 0.450 28 Q N 8.834 128.586 119.800 -0.079 0.000 2.337 28 Q HA 0.822 5.307 4.340 -0.065 -0.184 0.266 28 Q C -2.125 174.038 176.000 0.271 0.000 1.023 28 Q CA -1.654 54.128 55.803 -0.034 0.000 0.829 28 Q CB 4.070 32.669 28.738 -0.233 0.000 1.306 28 Q HN -0.119 8.066 8.270 -0.143 0.000 0.449 29 W N 2.895 124.172 121.300 -0.040 0.000 4.071 29 W HA 0.359 5.006 4.660 -0.022 0.000 0.274 29 W C -3.011 173.507 176.519 -0.002 0.000 1.278 29 W CA -0.061 57.273 57.345 -0.018 0.000 1.258 29 W CB 1.485 30.939 29.460 -0.011 0.000 1.236 29 W HN 0.880 8.931 8.180 -0.216 0.000 0.530 30 S N 4.864 120.622 115.700 0.097 0.000 2.580 30 S HA 0.021 4.528 4.470 -0.150 -0.126 0.274 30 S C -0.918 173.765 174.600 0.139 0.000 1.329 30 S CA 0.533 58.732 58.200 -0.002 0.000 1.036 30 S CB 0.646 63.863 63.200 0.027 0.000 0.919 30 S HN 0.169 8.581 8.310 0.170 0.000 0.515 31 D N 6.005 126.436 120.400 0.052 0.000 3.816 31 D HA 0.078 4.875 4.640 0.262 0.000 0.272 31 D C -0.276 176.114 176.300 0.150 0.000 1.509 31 D CA -0.289 53.826 54.000 0.192 0.000 1.003 31 D CB 1.308 42.276 40.800 0.280 0.000 1.333 31 D HN -0.315 8.016 8.370 -0.065 0.000 0.648 32 F N -1.555 118.428 119.950 0.055 0.000 2.776 32 F HA 0.152 4.697 4.527 0.030 0.000 0.300 32 F C 0.342 176.148 175.800 0.011 0.000 1.116 32 F CA 1.275 59.294 58.000 0.032 0.000 1.375 32 F CB 0.226 39.249 39.000 0.038 0.000 1.109 32 F HN -0.297 8.287 8.300 0.474 0.000 0.585 33 R N -0.568 119.403 120.500 -0.883 0.000 2.237 33 R HA 0.019 3.716 4.340 -1.073 0.000 0.195 33 R C 0.274 176.339 176.300 -0.392 0.000 0.956 33 R CA 0.223 55.800 56.100 -0.873 0.000 1.029 33 R CB 0.675 30.538 30.300 -0.728 0.000 0.972 33 R HN -0.077 7.857 8.270 -0.471 0.053 0.493 34 G N -1.872 106.768 108.800 -0.267 0.000 1.649 34 G HA2 -0.146 3.742 3.960 -0.121 0.000 0.099 34 G HA3 -0.146 3.715 3.960 -0.165 0.000 0.099 34 G C -1.719 173.087 174.900 -0.157 0.000 1.449 34 G CA -0.413 44.587 45.100 -0.167 0.000 1.238 34 G HN 0.069 8.208 8.290 -0.251 0.000 0.398 35 T N 4.661 119.110 114.554 -0.176 0.000 2.842 35 T HA 0.306 4.544 4.350 -0.188 0.000 0.308 35 T C -1.355 173.175 174.700 -0.282 0.000 1.041 35 T CA -0.366 61.619 62.100 -0.190 0.000 0.964 35 T CB 0.329 69.124 68.868 -0.122 0.000 0.972 35 T HN -0.119 8.018 8.240 -0.172 0.000 0.460 36 I N 8.269 128.550 120.570 -0.481 0.000 2.342 36 I HA 0.110 4.017 4.170 -0.438 0.000 0.291 36 I C -1.976 173.751 176.117 -0.650 0.000 1.010 36 I CA -0.418 60.478 61.300 -0.674 0.000 1.308 36 I CB 1.944 39.251 38.000 -1.156 0.000 1.400 36 I HN 0.016 7.907 8.210 -0.532 0.000 0.488 37 I N 8.397 128.760 120.570 -0.345 0.000 2.495 37 I HA 0.405 4.682 4.170 -0.113 -0.175 0.277 37 I C -1.767 174.341 176.117 -0.016 0.000 1.045 37 I CA -1.151 60.086 61.300 -0.106 0.000 1.135 37 I CB 1.796 39.831 38.000 0.058 0.000 1.241 37 I HN 0.543 8.588 8.210 -0.275 0.000 0.469 38 E N 7.155 127.400 120.200 0.074 0.000 2.318 38 E HA 0.246 4.655 4.350 0.099 0.000 0.265 38 E C -1.035 175.673 176.600 0.179 0.000 1.069 38 E CA -1.498 55.015 56.400 0.188 0.000 0.893 38 E CB 2.925 32.865 29.700 0.400 0.000 1.076 38 E HN 0.607 8.935 8.360 0.082 0.081 0.414 39 R N -2.964 117.540 120.500 0.005 0.000 2.728 39 R HA 0.859 4.982 4.340 -0.639 -0.166 0.274 39 R C -0.958 174.933 176.300 -0.680 0.000 1.030 39 R CA -1.714 54.130 56.100 -0.427 0.000 0.876 39 R CB 3.462 33.590 30.300 -0.287 0.000 1.259 39 R HN 0.177 8.484 8.270 0.061 0.000 0.468 40 G N -1.884 106.304 108.800 -1.020 0.000 2.357 40 G HA2 -0.140 3.837 3.960 -0.239 0.000 0.289 40 G HA3 -0.140 3.751 3.960 -0.114 0.000 0.289 40 G C -3.270 171.480 174.900 -0.250 0.000 1.302 40 G CA 0.031 44.869 45.100 -0.437 0.000 0.936 40 G HN -0.244 7.407 8.290 -1.066 0.000 0.513 41 c N 3.335 122.015 118.600 0.134 0.000 2.358 41 c HA 0.563 5.374 4.570 0.211 -0.115 0.342 41 c C 0.415 174.688 174.090 0.304 0.000 1.234 41 c CA -1.232 55.224 56.329 0.211 0.000 1.969 41 c CB 1.233 43.791 42.510 0.079 0.000 2.346 41 c HN 0.350 8.652 8.230 0.119 0.000 0.525 42 G N 7.605 116.553 108.800 0.246 0.000 2.919 42 G HA2 -0.211 3.917 3.960 0.062 0.000 0.225 42 G HA3 -0.211 3.915 3.960 0.067 -0.125 0.225 42 G C -0.480 174.397 174.900 -0.039 0.000 1.117 42 G CA -0.219 44.937 45.100 0.093 0.000 1.033 42 G HN -0.122 8.312 8.290 0.239 0.000 0.532 43 c N 1.421 120.025 118.600 0.006 0.000 1.436 43 c HA -0.234 4.220 4.570 -0.193 0.000 0.488 43 c C -0.211 173.732 174.090 -0.245 0.000 1.365 43 c CA -1.108 55.142 56.329 -0.130 0.000 1.726 43 c CB -2.929 39.577 42.510 -0.006 0.000 3.162 43 c HN 0.206 8.499 8.230 0.105 0.000 0.607 44 P HA 0.093 4.388 4.420 -0.209 0.000 0.286 44 P C -1.344 175.831 177.300 -0.208 0.000 1.293 44 P CA -0.931 61.986 63.100 -0.305 0.000 0.770 44 P CB 0.671 32.145 31.700 -0.377 0.000 1.206 45 T N -0.011 114.451 114.554 -0.153 0.000 2.918 45 T HA 0.141 4.426 4.350 -0.108 0.000 0.283 45 T C -0.212 174.407 174.700 -0.136 0.000 1.001 45 T CA -0.401 61.627 62.100 -0.120 0.000 1.041 45 T CB 0.374 69.187 68.868 -0.092 0.000 1.028 45 T HN 0.025 8.180 8.240 -0.142 0.000 0.511 46 V N -2.720 117.116 119.914 -0.129 0.000 3.105 46 V HA 0.399 4.398 4.120 -0.201 0.000 0.311 46 V C -1.551 174.451 176.094 -0.153 0.000 1.287 46 V CA -2.856 59.342 62.300 -0.169 0.000 1.066 46 V CB 2.299 34.020 31.823 -0.171 0.000 1.105 46 V HN -0.099 8.026 8.190 -0.108 0.000 0.462 47 K N 0.306 120.590 120.400 -0.193 0.000 2.156 47 K HA 0.478 4.728 4.320 -0.116 0.000 0.250 47 K C -2.254 174.268 176.600 -0.130 0.000 0.955 47 K CA -2.748 53.448 56.287 -0.151 0.000 0.855 47 K CB 0.583 32.980 32.500 -0.171 0.000 1.101 47 K HN 0.181 8.271 8.250 -0.267 0.000 0.434 48 P HA -0.215 4.170 4.420 -0.060 0.000 0.258 48 P C 0.106 177.365 177.300 -0.068 0.000 1.187 48 P CA 1.276 64.337 63.100 -0.066 0.000 0.767 48 P CB -0.139 31.533 31.700 -0.048 0.000 0.770 49 G N 3.336 112.102 108.800 -0.057 0.000 2.699 49 G HA2 -0.262 3.688 3.960 -0.016 0.000 0.198 49 G HA3 -0.262 3.673 3.960 -0.043 0.000 0.198 49 G C -0.730 174.148 174.900 -0.037 0.000 1.033 49 G CA -0.282 44.795 45.100 -0.039 0.000 0.728 49 G HN 0.026 8.285 8.290 -0.052 0.000 0.484 50 I N 2.662 123.172 120.570 -0.101 0.000 2.581 50 I HA -0.136 4.041 4.170 0.012 0.000 0.288 50 I C -0.643 175.459 176.117 -0.026 0.000 1.047 50 I CA 0.527 61.771 61.300 -0.093 0.000 1.374 50 I CB 0.533 38.332 38.000 -0.334 0.000 1.423 50 I HN -0.376 7.688 8.210 -0.140 0.062 0.549 51 K N 5.603 126.028 120.400 0.040 0.000 2.130 51 K HA 0.234 4.558 4.320 0.007 0.000 0.268 51 K C -1.790 174.819 176.600 0.016 0.000 0.983 51 K CA -0.846 55.452 56.287 0.019 0.000 0.893 51 K CB 1.761 34.272 32.500 0.018 0.000 1.066 51 K HN -0.221 8.098 8.250 0.114 0.000 0.450 52 L N 4.948 126.183 121.223 0.019 0.000 2.471 52 L HA 0.541 5.153 4.340 0.079 -0.225 0.263 52 L C -1.182 175.734 176.870 0.076 0.000 0.985 52 L CA -0.493 54.381 54.840 0.057 0.000 0.868 52 L CB 2.028 44.110 42.059 0.038 0.000 1.203 52 L HN 0.361 8.600 8.230 0.015 0.000 0.429 53 S N 7.548 123.312 115.700 0.106 0.000 2.404 53 S HA 0.261 4.784 4.470 0.088 0.000 0.309 53 S C -0.914 173.777 174.600 0.152 0.000 1.076 53 S CA -0.620 57.652 58.200 0.120 0.000 1.095 53 S CB 0.545 63.829 63.200 0.139 0.000 0.972 53 S HN 0.287 8.657 8.310 0.100 0.000 0.484 54 c N 5.677 124.348 118.600 0.119 0.000 2.341 54 c HA 0.639 5.491 4.570 0.159 -0.187 0.338 54 c C 0.386 174.527 174.090 0.085 0.000 1.257 54 c CA -0.389 56.012 56.329 0.121 0.000 1.883 54 c CB 0.358 42.929 42.510 0.102 0.000 2.334 54 c HN 0.515 8.800 8.230 0.092 0.000 0.524 55 c N 4.197 122.843 118.600 0.077 0.000 2.535 55 c HA 0.257 4.855 4.570 0.047 0.000 0.319 55 c C 0.184 174.297 174.090 0.039 0.000 1.171 55 c CA -1.428 54.932 56.329 0.052 0.000 1.394 55 c CB 2.509 45.048 42.510 0.049 0.000 1.990 55 c HN 0.465 8.748 8.230 0.089 0.000 0.466 56 E N 2.950 123.168 120.200 0.030 0.000 2.379 56 E HA -0.101 4.263 4.350 0.023 0.000 0.209 56 E C -1.141 175.466 176.600 0.012 0.000 1.284 56 E CA 0.172 56.584 56.400 0.021 0.000 1.333 56 E CB -1.315 28.395 29.700 0.018 0.000 1.307 56 E HN 0.458 8.836 8.360 0.030 0.000 0.441 57 S N -0.922 114.784 115.700 0.011 0.000 2.502 57 S HA 0.113 4.583 4.470 -0.001 0.000 0.304 57 S C -1.100 173.491 174.600 -0.014 0.000 1.097 57 S CA -1.303 56.898 58.200 0.002 0.000 1.045 57 S CB 1.782 64.988 63.200 0.010 0.000 1.019 57 S HN -0.454 7.715 8.310 0.017 0.152 0.481 58 E N 4.922 125.106 120.200 -0.028 0.000 2.485 58 E HA -0.310 4.129 4.350 -0.077 -0.136 0.266 58 E C 0.057 176.613 176.600 -0.073 0.000 1.090 58 E CA -0.108 56.255 56.400 -0.062 0.000 0.987 58 E CB 0.361 30.024 29.700 -0.061 0.000 0.974 58 E HN 0.149 8.496 8.360 -0.021 0.000 0.455 59 V N -4.270 115.545 119.914 -0.165 0.000 5.855 59 V HA -0.433 3.445 4.120 -0.403 0.000 0.212 59 V C -0.445 175.668 176.094 0.031 0.000 0.721 59 V CA 0.770 62.959 62.300 -0.184 0.000 0.746 59 V CB -1.996 29.743 31.823 -0.140 0.000 0.812 59 V HN 0.010 7.942 8.190 -0.219 0.126 0.409 60 c N 2.407 121.030 118.600 0.038 0.000 3.596 60 c HA 0.222 4.834 4.570 0.071 0.000 0.268 60 c C -1.458 172.655 174.090 0.039 0.000 1.912 60 c CA -1.729 54.633 56.329 0.055 0.000 1.721 60 c CB 1.117 43.647 42.510 0.033 0.000 3.328 60 c HN 0.294 8.516 8.230 -0.013 0.000 0.500 61 N N 0.951 119.689 118.700 0.064 0.000 2.648 61 N HA 0.048 4.650 4.740 -0.229 0.000 0.261 61 N C -1.904 173.515 175.510 -0.152 0.000 1.138 61 N CA -0.803 52.184 53.050 -0.105 0.000 0.804 61 N CB 0.290 38.709 38.487 -0.114 0.000 1.237 61 N HN -0.142 8.356 8.380 0.197 0.000 0.532 62 N N 0.000 118.479 118.700 -0.369 0.000 0.000 62 N HA 0.000 4.492 4.740 -0.414 0.000 0.000 62 N CA 0.000 52.818 53.050 -0.387 0.000 0.000 62 N CB 0.000 38.292 38.487 -0.325 0.000 0.000 62 N HN 0.000 8.109 8.380 -0.452 0.000 0.000