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 1wew_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEDP FQPEIKVRCV CGNSLETDSM IQCEDPRCHV WQHVGCVILP DATA SEQUENCE DKPMDGNPPL PESFYCEICR LTSGPSSG 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 0.000 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.000 1 G C 0.000 174.901 174.900 0.002 0.000 0.000 1 G CA 0.000 45.101 45.100 0.002 0.000 0.000 2 S N -0.353 115.349 115.700 0.002 0.000 2.759 2 S HA 0.759 5.230 4.470 0.002 0.000 0.310 2 S C -1.048 173.554 174.600 0.002 0.000 1.123 2 S CA -0.605 57.596 58.200 0.002 0.000 0.959 2 S CB 1.628 64.830 63.200 0.002 0.000 1.172 2 S HN 0.311 8.622 8.310 0.002 0.000 0.539 3 S N -0.100 115.601 115.700 0.002 0.000 2.751 3 S HA 0.661 5.132 4.470 0.002 0.000 0.310 3 S C -1.439 173.162 174.600 0.002 0.000 1.128 3 S CA -0.410 57.792 58.200 0.002 0.000 0.931 3 S CB 2.147 65.348 63.200 0.001 0.000 1.177 3 S HN 0.470 8.781 8.310 0.002 0.000 0.530 4 G N 0.412 109.214 108.800 0.003 0.000 2.413 4 G HA2 0.092 4.054 3.960 0.003 0.000 0.285 4 G HA3 0.092 4.054 3.960 0.004 0.000 0.285 4 G C -1.909 172.993 174.900 0.003 0.000 1.337 4 G CA -0.121 44.981 45.100 0.003 0.000 1.324 4 G HN -0.091 8.201 8.290 0.003 0.000 0.611 5 S N 3.048 118.750 115.700 0.003 0.000 2.475 5 S HA 0.233 4.705 4.470 0.003 0.000 0.281 5 S C -0.270 174.332 174.600 0.004 0.000 1.198 5 S CA -0.368 57.834 58.200 0.003 0.000 1.063 5 S CB 0.999 64.200 63.200 0.002 0.000 0.972 5 S HN -0.059 8.252 8.310 0.003 0.000 0.486 6 S N 4.343 120.046 115.700 0.005 0.000 2.575 6 S HA 0.177 4.651 4.470 0.007 0.000 0.278 6 S C -0.934 173.671 174.600 0.009 0.000 1.139 6 S CA 0.866 59.071 58.200 0.007 0.000 0.954 6 S CB 0.533 63.739 63.200 0.009 0.000 1.054 6 S HN 0.218 8.531 8.310 0.005 0.000 0.483 7 G N 3.673 112.479 108.800 0.010 0.000 2.225 7 G HA2 -0.121 3.848 3.960 0.015 0.000 0.184 7 G HA3 -0.121 3.846 3.960 0.011 0.000 0.184 7 G C -1.398 173.510 174.900 0.014 0.000 2.549 7 G CA 0.144 45.251 45.100 0.013 0.000 0.925 7 G HN 0.058 8.355 8.290 0.010 0.000 0.550 8 E N 2.129 122.341 120.200 0.019 0.000 2.376 8 E HA 0.295 4.656 4.350 0.017 0.000 0.254 8 E C -1.059 175.561 176.600 0.033 0.000 1.213 8 E CA -0.342 56.072 56.400 0.023 0.000 0.945 8 E CB 1.080 30.796 29.700 0.026 0.000 1.057 8 E HN -0.085 8.287 8.360 0.021 0.000 0.479 9 D N 0.675 121.101 120.400 0.043 0.000 2.210 9 D HA 0.273 4.945 4.640 0.053 0.000 0.249 9 D C -0.970 175.405 176.300 0.126 0.000 1.062 9 D CA -2.027 52.014 54.000 0.068 0.000 0.891 9 D CB 0.027 40.856 40.800 0.049 0.000 1.186 9 D HN -0.085 8.435 8.370 0.039 -0.127 0.432 10 P HA -0.104 4.386 4.420 0.115 0.000 0.239 10 P C -1.387 176.069 177.300 0.261 0.000 1.184 10 P CA 0.348 63.566 63.100 0.197 0.000 0.760 10 P CB 0.367 32.191 31.700 0.206 0.000 0.884 11 F N -0.670 119.279 119.950 -0.001 0.000 2.986 11 F HA 0.188 4.714 4.527 -0.001 0.000 0.297 11 F C -0.621 175.174 175.800 -0.008 0.000 1.210 11 F CA -0.736 57.262 58.000 -0.003 0.000 1.346 11 F CB -0.389 38.609 39.000 -0.004 0.000 1.007 11 F HN -0.420 8.005 8.300 0.399 0.115 0.512 12 Q N -0.795 119.059 119.800 0.090 0.000 2.416 12 Q HA 0.368 4.728 4.340 0.033 0.000 0.281 12 Q C -2.330 173.669 176.000 -0.001 0.000 1.067 12 Q CA -3.146 52.680 55.803 0.039 0.000 0.809 12 Q CB 3.022 31.785 28.738 0.042 0.000 1.418 12 Q HN -0.456 7.775 8.270 0.076 0.084 0.411 13 P HA 0.044 4.447 4.420 -0.027 0.000 0.269 13 P C -0.956 176.328 177.300 -0.027 0.000 1.252 13 P CA -0.155 62.920 63.100 -0.042 0.000 0.780 13 P CB 0.526 32.167 31.700 -0.099 0.000 0.829 14 E N 4.674 124.882 120.200 0.014 0.000 2.053 14 E HA 0.034 4.399 4.350 0.025 0.000 0.297 14 E C -0.312 176.333 176.600 0.075 0.000 1.173 14 E CA -0.946 55.478 56.400 0.040 0.000 1.219 14 E CB -1.633 28.100 29.700 0.055 0.000 1.103 14 E HN 0.229 8.601 8.360 0.020 0.000 0.476 15 I N 0.336 120.913 120.570 0.011 0.000 2.581 15 I HA 0.020 4.297 4.170 0.178 0.000 0.288 15 I C 0.830 177.007 176.117 0.101 0.000 1.047 15 I CA -1.272 60.035 61.300 0.012 0.000 1.374 15 I CB 0.342 38.169 38.000 -0.290 0.000 1.423 15 I HN 0.082 8.220 8.210 -0.037 0.050 0.549 16 K N 7.779 128.325 120.400 0.244 0.000 2.157 16 K HA -0.119 4.268 4.320 0.112 0.000 0.207 16 K C -0.680 175.992 176.600 0.120 0.000 1.030 16 K CA 0.982 57.370 56.287 0.168 0.000 0.965 16 K CB 0.929 33.540 32.500 0.184 0.000 0.877 16 K HN 0.496 9.051 8.250 0.509 0.000 0.460 17 V N -5.784 114.232 119.914 0.170 0.000 6.413 17 V HA -0.335 3.994 4.120 0.074 -0.164 0.342 17 V C -0.492 175.626 176.094 0.039 0.000 0.454 17 V CA 0.893 63.229 62.300 0.061 0.000 0.688 17 V CB -1.633 30.174 31.823 -0.027 0.000 0.279 17 V HN -0.045 8.337 8.190 0.319 0.000 1.086 18 R N -1.576 118.969 120.500 0.074 0.000 3.298 18 R HA -0.018 4.353 4.340 0.051 0.000 0.249 18 R C -1.151 175.182 176.300 0.054 0.000 1.563 18 R CA -1.333 54.802 56.100 0.060 0.000 1.378 18 R CB -2.765 27.575 30.300 0.067 0.000 1.250 18 R HN -0.306 8.032 8.270 0.113 0.000 0.580 19 C N -0.645 118.670 119.300 0.025 0.000 2.745 19 C HA -0.096 4.402 4.460 0.064 0.000 0.387 19 C C 0.811 175.840 174.990 0.066 0.000 1.312 19 C CA 0.499 59.540 59.018 0.038 0.000 2.204 19 C CB 1.152 28.882 27.740 -0.017 0.000 2.686 19 C HN -0.436 7.660 8.230 -0.009 0.129 0.705 20 V N -1.603 118.362 119.914 0.085 0.000 2.346 20 V HA -0.180 3.978 4.120 0.064 0.000 0.244 20 V C 0.894 177.032 176.094 0.074 0.000 1.037 20 V CA 1.835 64.180 62.300 0.075 0.000 1.029 20 V CB -0.522 31.348 31.823 0.078 0.000 0.663 20 V HN 0.130 8.380 8.190 0.100 0.000 0.454 21 C N -0.764 118.592 119.300 0.093 0.000 2.397 21 C HA -0.247 4.256 4.460 0.071 0.000 0.279 21 C C 1.499 176.534 174.990 0.075 0.000 1.206 21 C CA 1.272 60.343 59.018 0.089 0.000 1.818 21 C CB -1.294 26.519 27.740 0.123 0.000 2.087 21 C HN 0.109 8.405 8.230 0.111 0.000 0.488 22 G N -1.209 107.637 108.800 0.077 0.000 2.259 22 G HA2 -0.382 3.610 3.960 0.052 0.000 0.217 22 G HA3 -0.382 3.610 3.960 0.052 0.000 0.217 22 G C -0.547 174.393 174.900 0.067 0.000 1.001 22 G CA -0.366 44.770 45.100 0.061 0.000 0.627 22 G HN 0.067 8.372 8.290 0.084 0.036 0.501 23 N N 1.574 120.333 118.700 0.097 0.000 2.492 23 N HA -0.082 4.706 4.740 0.080 0.000 0.262 23 N C -0.639 174.932 175.510 0.102 0.000 1.202 23 N CA 0.801 53.919 53.050 0.113 0.000 0.926 23 N CB 0.668 39.257 38.487 0.170 0.000 1.078 23 N HN -0.497 7.872 8.380 0.114 0.080 0.454 24 S N 1.511 117.255 115.700 0.072 0.000 2.506 24 S HA 0.120 4.606 4.470 0.027 0.000 0.245 24 S C -0.634 173.992 174.600 0.042 0.000 1.088 24 S CA -1.362 56.864 58.200 0.043 0.000 1.099 24 S CB -0.263 62.957 63.200 0.033 0.000 0.805 24 S HN 0.079 8.429 8.310 0.066 0.000 0.461 25 L N -2.128 119.149 121.223 0.090 0.000 2.335 25 L HA 0.645 5.008 4.340 0.039 0.000 0.268 25 L C -1.303 175.634 176.870 0.112 0.000 1.016 25 L CA -1.599 53.295 54.840 0.090 0.000 0.805 25 L CB 2.821 44.941 42.059 0.102 0.000 1.311 25 L HN -0.861 7.462 8.230 0.153 -0.001 0.456 26 E N -0.790 119.443 120.200 0.056 0.000 2.343 26 E HA 0.420 4.795 4.350 0.042 0.000 0.270 26 E C -0.877 175.731 176.600 0.014 0.000 0.895 26 E CA -1.188 55.212 56.400 0.000 0.000 0.767 26 E CB 2.793 32.398 29.700 -0.158 0.000 1.248 26 E HN 0.207 8.583 8.360 0.027 0.000 0.440 27 T N -0.703 113.857 114.554 0.010 0.000 2.696 27 T HA 0.185 4.517 4.350 -0.029 0.000 0.291 27 T C -0.089 174.586 174.700 -0.043 0.000 1.095 27 T CA -1.523 60.570 62.100 -0.010 0.000 1.026 27 T CB 1.220 70.092 68.868 0.007 0.000 1.390 27 T HN 0.214 8.459 8.240 0.008 0.000 0.513 28 D N 1.036 121.416 120.400 -0.033 0.000 2.856 28 D HA 0.109 4.716 4.640 -0.054 0.000 0.242 28 D C -1.332 174.963 176.300 -0.009 0.000 1.226 28 D CA 0.320 54.300 54.000 -0.033 0.000 0.855 28 D CB -0.811 39.973 40.800 -0.027 0.000 1.065 28 D HN 0.151 8.504 8.370 -0.027 0.000 0.462 29 S N -1.719 113.988 115.700 0.011 0.000 2.482 29 S HA 0.047 4.544 4.470 0.045 0.000 0.295 29 S C -2.297 172.362 174.600 0.098 0.000 1.038 29 S CA 0.252 58.478 58.200 0.044 0.000 0.968 29 S CB 0.469 63.685 63.200 0.027 0.000 1.182 29 S HN -0.510 7.682 8.310 0.004 0.120 0.441 30 M N 3.433 123.121 119.600 0.146 0.000 2.643 30 M HA 0.250 4.825 4.480 0.158 0.000 0.276 30 M C -1.781 174.661 176.300 0.237 0.000 1.200 30 M CA -0.402 55.039 55.300 0.235 0.000 0.863 30 M CB 4.540 37.361 32.600 0.369 0.000 1.711 30 M HN -0.155 8.222 8.290 0.144 0.000 0.492 31 I N -2.396 118.221 120.570 0.078 0.000 2.404 31 I HA 0.429 4.559 4.170 -0.067 0.000 0.293 31 I C -1.597 174.410 176.117 -0.183 0.000 0.992 31 I CA -1.521 59.712 61.300 -0.111 0.000 1.149 31 I CB 2.102 39.873 38.000 -0.382 0.000 1.315 31 I HN 0.260 8.504 8.210 0.057 0.000 0.446 32 Q N 5.895 125.494 119.800 -0.334 0.000 2.235 32 Q HA 0.197 4.350 4.340 -0.648 -0.202 0.250 32 Q C -0.557 175.360 176.000 -0.138 0.000 0.909 32 Q CA -0.743 54.760 55.803 -0.500 0.000 0.910 32 Q CB 1.543 29.825 28.738 -0.760 0.000 1.223 32 Q HN 0.127 8.235 8.270 -0.270 0.000 0.432 33 C N 7.857 127.123 119.300 -0.057 0.000 2.632 33 C HA -0.061 4.480 4.460 0.135 0.000 0.415 33 C C 1.801 176.795 174.990 0.008 0.000 1.332 33 C CA -0.184 58.866 59.018 0.053 0.000 1.874 33 C CB 0.437 28.223 27.740 0.076 0.000 2.596 33 C HN -0.058 8.084 8.230 -0.147 0.000 0.590 34 E N 7.266 127.395 120.200 -0.118 0.000 2.114 34 E HA -0.326 3.977 4.350 -0.077 0.000 0.199 34 E C 0.380 176.958 176.600 -0.038 0.000 1.008 34 E CA 2.209 58.526 56.400 -0.138 0.000 0.810 34 E CB -0.058 29.401 29.700 -0.401 0.000 0.739 34 E HN -0.189 8.031 8.360 -0.232 0.000 0.456 35 D N -1.545 118.884 120.400 0.049 0.000 2.525 35 D HA -0.154 4.496 4.640 0.016 0.000 0.235 35 D C 0.011 176.124 176.300 -0.312 0.000 1.137 35 D CA 0.179 54.170 54.000 -0.015 0.000 0.868 35 D CB 1.275 42.103 40.800 0.046 0.000 1.180 35 D HN -0.653 7.796 8.370 0.144 0.007 0.465 36 P HA -0.090 3.498 4.420 -1.387 0.000 0.214 36 P C 0.731 177.662 177.300 -0.615 0.000 1.162 36 P CA 1.950 64.621 63.100 -0.716 0.000 0.874 36 P CB 0.654 32.185 31.700 -0.282 0.000 0.784 37 R N -3.093 117.247 120.500 -0.266 0.000 2.081 37 R HA -0.208 4.072 4.340 -0.100 0.000 0.235 37 R C 1.784 178.025 176.300 -0.099 0.000 1.131 37 R CA 2.094 58.113 56.100 -0.135 0.000 0.960 37 R CB -0.434 29.819 30.300 -0.078 0.000 0.856 37 R HN -0.302 7.924 8.270 -0.206 -0.080 0.436 38 C N -1.973 117.264 119.300 -0.105 0.000 2.491 38 C HA -0.185 4.270 4.460 -0.009 0.000 0.283 38 C C 0.084 175.086 174.990 0.019 0.000 1.238 38 C CA 1.310 60.309 59.018 -0.032 0.000 1.735 38 C CB -0.218 27.515 27.740 -0.011 0.000 2.080 38 C HN -0.367 8.066 8.230 -0.132 -0.282 0.463 39 H N -2.842 116.184 119.070 -0.072 0.000 2.580 39 H HA -0.475 4.085 4.556 -0.217 -0.135 0.316 39 H C -1.774 173.413 175.328 -0.234 0.000 1.073 39 H CA -0.085 55.863 56.048 -0.167 0.000 1.135 39 H CB -1.435 28.254 29.762 -0.122 0.000 1.437 39 H HN -0.179 8.037 8.280 -0.107 0.000 0.404 40 V N -7.381 112.505 119.914 -0.047 0.000 2.785 40 V HA 0.047 4.183 4.120 0.027 0.000 0.300 40 V C -0.954 175.047 176.094 -0.155 0.000 1.062 40 V CA -1.350 60.930 62.300 -0.034 0.000 1.029 40 V CB 1.291 33.144 31.823 0.051 0.000 1.024 40 V HN -0.544 7.625 8.190 -0.003 0.019 0.477 41 W N 1.563 122.875 121.300 0.020 0.000 2.417 41 W HA 0.230 5.022 4.660 -0.007 -0.137 0.317 41 W C -0.723 175.758 176.519 -0.064 0.000 1.121 41 W CA -0.847 56.483 57.345 -0.025 0.000 1.208 41 W CB 1.821 31.245 29.460 -0.059 0.000 1.253 41 W HN -0.112 8.237 8.180 0.281 0.000 0.533 42 Q N 0.275 120.169 119.800 0.156 0.000 2.269 42 Q HA 0.380 4.701 4.340 -0.033 0.000 0.263 42 Q C -1.255 174.757 176.000 0.020 0.000 0.983 42 Q CA -1.398 54.428 55.803 0.039 0.000 0.777 42 Q CB 4.459 33.258 28.738 0.102 0.000 1.273 42 Q HN 0.133 8.516 8.270 0.188 0.000 0.440 43 H N 4.653 123.769 119.070 0.075 0.000 3.119 43 H HA -0.310 4.271 4.556 0.042 0.000 0.334 43 H C 1.373 176.692 175.328 -0.016 0.000 1.042 43 H CA 1.819 57.887 56.048 0.033 0.000 1.354 43 H CB 0.286 30.063 29.762 0.026 0.000 1.285 43 H HN 0.542 8.629 8.280 -0.322 0.000 0.601 44 V N 3.368 123.350 119.914 0.113 0.000 2.323 44 V HA -0.248 3.832 4.120 -0.065 0.000 0.244 44 V C 1.171 177.271 176.094 0.010 0.000 1.041 44 V CA 3.111 65.415 62.300 0.006 0.000 1.025 44 V CB 0.395 32.217 31.823 -0.001 0.000 0.656 44 V HN -0.351 7.930 8.190 0.151 0.000 0.451 45 G N -4.992 103.823 108.800 0.025 0.000 3.414 45 G HA2 -0.106 3.857 3.960 0.005 0.000 0.258 45 G HA3 -0.106 3.850 3.960 -0.007 0.000 0.258 45 G C -0.892 174.025 174.900 0.028 0.000 1.348 45 G CA 0.623 45.729 45.100 0.010 0.000 1.319 45 G HN 0.035 8.345 8.290 0.032 0.000 0.555 46 C N -0.336 119.001 119.300 0.062 0.000 2.508 46 C HA 0.372 4.871 4.460 0.066 0.000 0.407 46 C C 0.887 175.926 174.990 0.081 0.000 1.494 46 C CA 0.530 59.600 59.018 0.086 0.000 2.531 46 C CB 1.831 29.668 27.740 0.162 0.000 2.480 46 C HN -0.745 7.397 8.230 0.058 0.123 0.614 47 V N -2.226 117.738 119.914 0.084 0.000 2.575 47 V HA 0.143 4.336 4.120 0.123 0.000 0.242 47 V C 0.222 176.373 176.094 0.095 0.000 1.045 47 V CA 1.076 63.447 62.300 0.118 0.000 1.065 47 V CB 0.682 32.633 31.823 0.213 0.000 0.717 47 V HN -0.674 7.557 8.190 0.067 0.000 0.467 48 I N 1.597 122.181 120.570 0.022 0.000 2.618 48 I HA -0.101 4.100 4.170 0.051 0.000 0.284 48 I C -0.121 176.012 176.117 0.027 0.000 1.146 48 I CA -0.145 61.161 61.300 0.010 0.000 1.425 48 I CB -1.044 36.919 38.000 -0.061 0.000 1.383 48 I HN -0.675 7.522 8.210 -0.021 0.000 0.562 49 L N 4.861 126.107 121.223 0.038 0.000 2.421 49 L HA 0.380 4.738 4.340 0.030 0.000 0.263 49 L C -1.251 175.631 176.870 0.019 0.000 1.122 49 L CA -2.802 52.057 54.840 0.031 0.000 0.804 49 L CB -1.971 40.111 42.059 0.038 0.000 1.150 49 L HN -0.066 8.195 8.230 0.052 0.000 0.457 50 P HA 0.063 4.487 4.420 0.006 0.000 0.272 50 P C -1.091 176.215 177.300 0.011 0.000 1.223 50 P CA -0.601 62.505 63.100 0.010 0.000 0.784 50 P CB 0.627 32.332 31.700 0.008 0.000 0.923 51 D N 2.585 122.989 120.400 0.008 0.000 2.518 51 D HA 0.155 4.801 4.640 0.011 0.000 0.230 51 D C -0.236 176.068 176.300 0.007 0.000 1.138 51 D CA 0.007 54.012 54.000 0.008 0.000 0.964 51 D CB -0.077 40.727 40.800 0.006 0.000 1.011 51 D HN 0.200 8.574 8.370 0.005 0.000 0.517 52 K N 5.055 125.459 120.400 0.008 0.000 1.984 52 K HA -0.142 4.181 4.320 0.005 0.000 0.209 52 K C -0.781 175.823 176.600 0.006 0.000 1.046 52 K CA 3.159 59.450 56.287 0.006 0.000 0.934 52 K CB -1.032 31.472 32.500 0.007 0.000 0.717 52 K HN -0.044 8.211 8.250 0.009 0.000 0.438 53 P HA -0.118 4.305 4.420 0.005 0.000 0.216 53 P C 0.561 177.864 177.300 0.006 0.000 1.153 53 P CA 1.837 64.941 63.100 0.006 0.000 0.844 53 P CB -0.150 31.554 31.700 0.007 0.000 0.787 54 M N -4.028 115.576 119.600 0.006 0.000 2.156 54 M HA -0.173 4.311 4.480 0.005 0.000 0.264 54 M C -0.393 175.910 176.300 0.004 0.000 1.067 54 M CA 1.646 56.949 55.300 0.006 0.000 1.131 54 M CB 0.464 33.068 32.600 0.007 0.000 1.368 54 M HN -0.599 7.696 8.290 0.008 0.000 0.416 55 D N -0.529 119.874 120.400 0.004 0.000 2.692 55 D HA -0.366 4.374 4.640 0.002 -0.098 0.233 55 D C -0.872 175.429 176.300 0.002 0.000 1.172 55 D CA 1.375 55.377 54.000 0.003 0.000 0.636 55 D CB -0.989 39.812 40.800 0.002 0.000 1.028 55 D HN -0.190 8.049 8.370 0.005 0.133 0.419 56 G N -2.978 105.823 108.800 0.002 0.000 2.302 56 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.264 56 G HA3 -0.279 3.682 3.960 0.001 0.000 0.264 56 G C -2.083 172.818 174.900 0.002 0.000 1.335 56 G CA -0.495 44.605 45.100 0.001 0.000 0.982 56 G HN -0.227 8.063 8.290 0.003 0.002 0.473 57 N N 0.245 118.946 118.700 0.001 0.000 2.181 57 N HA -0.204 4.630 4.740 0.001 -0.093 0.251 57 N C -1.808 173.703 175.510 0.003 0.000 1.234 57 N CA -0.387 52.664 53.050 0.002 0.000 0.835 57 N CB -0.281 38.207 38.487 0.001 0.000 1.082 57 N HN 0.004 8.384 8.380 0.001 0.000 0.460 58 P HA 0.080 4.502 4.420 0.002 0.000 0.272 58 P C -1.715 175.586 177.300 0.002 0.000 1.223 58 P CA -1.186 61.916 63.100 0.003 0.000 0.784 58 P CB -0.241 31.462 31.700 0.005 0.000 0.923 59 P HA 0.003 4.421 4.420 -0.004 0.000 0.282 59 P C -0.611 176.685 177.300 -0.006 0.000 1.286 59 P CA -0.708 62.389 63.100 -0.004 0.000 0.777 59 P CB 0.375 32.072 31.700 -0.005 0.000 1.184 60 L N -5.003 116.211 121.223 -0.015 0.000 2.558 60 L HA -0.045 4.279 4.340 -0.026 0.000 0.301 60 L C -1.253 175.609 176.870 -0.013 0.000 1.267 60 L CA -0.491 54.333 54.840 -0.026 0.000 0.854 60 L CB -1.789 40.239 42.059 -0.051 0.000 1.103 60 L HN -0.137 8.084 8.230 -0.016 0.000 0.522 61 P HA 0.058 4.489 4.420 0.019 0.000 0.271 61 P C -0.483 176.827 177.300 0.016 0.000 1.233 61 P CA -0.402 62.714 63.100 0.026 0.000 0.764 61 P CB 0.815 32.563 31.700 0.080 0.000 0.825 62 E N 3.322 123.522 120.200 -0.000 0.000 2.110 62 E HA -0.296 4.042 4.350 -0.020 0.000 0.193 62 E C -0.555 176.025 176.600 -0.034 0.000 0.988 62 E CA 1.781 58.171 56.400 -0.017 0.000 0.804 62 E CB -0.417 29.272 29.700 -0.018 0.000 0.745 62 E HN 0.438 8.799 8.360 0.001 0.000 0.458 63 S N 0.287 115.964 115.700 -0.038 0.000 2.567 63 S HA 0.053 4.591 4.470 -0.183 -0.178 0.262 63 S C -1.529 172.998 174.600 -0.121 0.000 1.237 63 S CA -1.118 57.008 58.200 -0.123 0.000 1.093 63 S CB -1.035 62.101 63.200 -0.106 0.000 1.095 63 S HN -0.294 7.991 8.310 -0.014 0.016 0.489 64 F N 5.697 125.458 119.950 -0.315 0.000 2.522 64 F HA 0.311 4.744 4.527 -0.156 0.000 0.324 64 F C -2.742 172.834 175.800 -0.374 0.000 1.077 64 F CA -0.588 57.267 58.000 -0.241 0.000 0.944 64 F CB 3.779 42.707 39.000 -0.120 0.000 1.175 64 F HN -0.706 7.548 8.300 -0.076 0.000 0.468 65 Y N 4.469 124.080 120.300 -1.149 0.000 2.361 65 Y HA 0.290 4.574 4.550 -0.444 0.000 0.337 65 Y C -0.081 175.169 175.900 -1.084 0.000 0.965 65 Y CA -1.866 55.756 58.100 -0.796 0.000 1.091 65 Y CB 2.295 40.505 38.460 -0.417 0.000 1.182 65 Y HN -0.127 7.311 8.280 -1.404 0.000 0.450 66 C N 1.877 121.006 119.300 -0.285 0.000 2.912 66 C HA 0.056 4.776 4.460 0.116 -0.190 0.285 66 C C 1.577 176.525 174.990 -0.070 0.000 1.422 66 C CA -2.013 56.983 59.018 -0.038 0.000 2.039 66 C CB 2.411 30.215 27.740 0.108 0.000 2.177 66 C HN 0.083 8.287 8.230 -0.043 0.000 0.703 67 E N 1.034 121.247 120.200 0.022 0.000 2.208 67 E HA -0.279 4.063 4.350 -0.014 0.000 0.193 67 E C 1.253 177.841 176.600 -0.019 0.000 0.988 67 E CA 2.721 59.125 56.400 0.006 0.000 0.828 67 E CB -0.839 28.885 29.700 0.040 0.000 0.763 67 E HN 0.541 8.949 8.360 0.081 0.000 0.478 68 I N -0.493 120.069 120.570 -0.013 0.000 2.500 68 I HA -0.268 3.887 4.170 -0.026 0.000 0.252 68 I C 1.588 177.664 176.117 -0.068 0.000 1.142 68 I CA 2.921 64.204 61.300 -0.028 0.000 1.451 68 I CB 0.004 37.997 38.000 -0.011 0.000 1.093 68 I HN -0.679 7.508 8.210 0.008 0.027 0.430 69 C N -1.302 117.945 119.300 -0.089 0.000 2.568 69 C HA 0.266 4.607 4.460 -0.200 0.000 0.284 69 C C 2.191 177.032 174.990 -0.249 0.000 1.338 69 C CA 1.544 60.447 59.018 -0.193 0.000 1.724 69 C CB -0.753 26.879 27.740 -0.181 0.000 2.131 69 C HN -0.603 7.500 8.230 -0.057 0.093 0.513 70 R N 1.253 121.646 120.500 -0.180 0.000 2.139 70 R HA -0.284 3.948 4.340 -0.180 0.000 0.243 70 R C 1.503 177.730 176.300 -0.123 0.000 1.145 70 R CA 2.513 58.521 56.100 -0.153 0.000 0.976 70 R CB -1.154 29.072 30.300 -0.123 0.000 0.866 70 R HN 0.226 8.309 8.270 -0.138 0.105 0.449 71 L N -5.749 115.414 121.223 -0.101 0.000 2.131 71 L HA 0.102 4.405 4.340 -0.062 0.000 0.206 71 L C 0.019 176.835 176.870 -0.089 0.000 1.087 71 L CA 1.965 56.760 54.840 -0.075 0.000 0.767 71 L CB -0.398 41.630 42.059 -0.051 0.000 0.917 71 L HN -0.684 7.459 8.230 -0.098 0.028 0.441 72 T N -2.113 112.371 114.554 -0.117 0.000 2.848 72 T HA 0.046 4.341 4.350 -0.091 0.000 0.283 72 T C -0.158 174.454 174.700 -0.147 0.000 0.919 72 T CA 0.492 62.520 62.100 -0.121 0.000 1.071 72 T CB -0.308 68.483 68.868 -0.129 0.000 0.912 72 T HN -0.646 7.415 8.240 -0.131 0.101 0.570 73 S N 7.183 122.817 115.700 -0.110 0.000 3.186 73 S HA 0.066 4.456 4.470 -0.134 0.000 0.253 73 S C 0.739 175.293 174.600 -0.077 0.000 1.071 73 S CA 0.452 58.588 58.200 -0.106 0.000 0.796 73 S CB 1.339 64.486 63.200 -0.090 0.000 0.818 73 S HN -0.414 7.843 8.310 -0.087 0.000 0.498 74 G N 4.380 113.143 108.800 -0.061 0.000 2.559 74 G HA2 0.052 3.986 3.960 -0.043 0.000 0.235 74 G HA3 0.052 3.988 3.960 -0.041 0.000 0.235 74 G C -0.820 174.052 174.900 -0.047 0.000 1.266 74 G CA -1.225 43.847 45.100 -0.047 0.000 0.847 74 G HN 0.082 8.336 8.290 -0.060 0.000 0.583 75 P HA -0.116 4.279 4.420 -0.041 0.000 0.215 75 P C -0.194 177.086 177.300 -0.033 0.000 1.157 75 P CA 0.133 63.211 63.100 -0.036 0.000 0.859 75 P CB 0.513 32.196 31.700 -0.030 0.000 0.786 76 S N -1.323 114.360 115.700 -0.028 0.000 3.614 76 S HA -0.206 4.251 4.470 -0.022 0.000 0.360 76 S C -0.500 174.087 174.600 -0.022 0.000 1.023 76 S CA 0.221 58.406 58.200 -0.025 0.000 1.114 76 S CB -0.453 62.730 63.200 -0.027 0.000 0.907 76 S HN -0.067 8.227 8.310 -0.028 0.000 0.470 77 S N 0.498 116.186 115.700 -0.021 0.000 2.701 77 S HA 0.024 4.483 4.470 -0.019 0.000 0.317 77 S C 0.093 174.684 174.600 -0.016 0.000 1.149 77 S CA 0.143 58.331 58.200 -0.019 0.000 1.052 77 S CB -0.134 63.055 63.200 -0.018 0.000 1.257 77 S HN -0.090 8.199 8.310 -0.021 0.009 0.532 78 G N 0.000 108.791 108.800 -0.015 0.000 5.446 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 78 G CA 0.000 45.093 45.100 -0.013 0.000 0.502 78 G HN 0.000 8.280 8.290 -0.016 0.000 0.925