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 2ebp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGFCG RARVHTDFTP SPYDTDSLKL KKGDIIDIIS KPPMGTWMGL DATA SEQUENCE LNNKVGTFKF IYVDVLSSGP SSG 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 3.968 3.960 0.013 0.000 0.000 1 G C 0.000 174.912 174.900 0.020 0.000 0.000 1 G CA 0.000 45.110 45.100 0.016 0.000 0.000 2 S N 0.598 116.312 115.700 0.023 0.000 2.531 2 S HA 0.077 4.566 4.470 0.032 0.000 0.279 2 S C 1.432 176.041 174.600 0.014 0.000 1.305 2 S CA -0.313 57.903 58.200 0.026 0.000 1.058 2 S CB 1.332 64.554 63.200 0.036 0.000 0.899 2 S HN -0.037 8.286 8.310 0.023 0.000 0.493 3 S N 5.732 121.437 115.700 0.007 0.000 2.374 3 S HA -0.175 4.296 4.470 0.000 0.000 0.227 3 S C 0.794 175.392 174.600 -0.003 0.000 1.037 3 S CA 1.648 59.847 58.200 -0.002 0.000 1.024 3 S CB 0.361 63.554 63.200 -0.011 0.000 0.861 3 S HN 0.487 8.802 8.310 0.008 0.000 0.456 4 G N -0.566 108.232 108.800 -0.003 0.000 3.768 4 G HA2 -0.174 3.788 3.960 0.004 0.000 0.214 4 G HA3 -0.174 3.782 3.960 -0.005 0.000 0.214 4 G C -0.910 173.986 174.900 -0.008 0.000 1.058 4 G CA -0.558 44.540 45.100 -0.003 0.000 0.890 4 G HN -0.201 8.087 8.290 -0.003 0.000 0.393 5 S N 1.467 117.153 115.700 -0.023 0.000 2.541 5 S HA 0.239 4.694 4.470 -0.025 0.000 0.283 5 S C -0.510 174.053 174.600 -0.061 0.000 1.196 5 S CA -0.783 57.395 58.200 -0.037 0.000 1.062 5 S CB 0.512 63.683 63.200 -0.048 0.000 1.009 5 S HN -0.232 8.062 8.310 -0.026 0.000 0.502 6 S N 4.973 120.637 115.700 -0.060 0.000 2.442 6 S HA 0.216 4.608 4.470 -0.131 0.000 0.297 6 S C -0.063 174.402 174.600 -0.225 0.000 1.131 6 S CA -0.107 58.035 58.200 -0.096 0.000 1.092 6 S CB 1.160 64.389 63.200 0.048 0.000 0.998 6 S HN 0.116 8.404 8.310 -0.037 0.000 0.478 7 G N 4.037 112.500 108.800 -0.562 0.000 3.565 7 G HA2 0.301 4.085 3.960 -0.293 0.000 0.346 7 G HA3 0.301 3.961 3.960 -0.500 0.000 0.346 7 G C -2.112 172.281 174.900 -0.846 0.000 1.363 7 G CA -0.003 44.764 45.100 -0.555 0.000 1.134 7 G HN 0.353 8.157 8.290 -0.810 0.000 0.471 8 F N 1.680 121.622 119.950 -0.013 0.000 2.596 8 F HA 0.522 5.084 4.527 -0.015 -0.044 0.311 8 F C -0.210 175.571 175.800 -0.033 0.000 1.116 8 F CA -2.090 55.900 58.000 -0.017 0.000 0.957 8 F CB 2.981 41.977 39.000 -0.007 0.000 1.250 8 F HN -0.510 7.742 8.300 -0.079 0.000 0.444 9 C N 1.982 121.369 119.300 0.145 0.000 2.393 9 C HA -0.277 4.183 4.460 -0.000 0.000 0.276 9 C C -0.111 174.886 174.990 0.011 0.000 1.215 9 C CA 1.756 60.786 59.018 0.020 0.000 1.743 9 C CB 0.558 28.258 27.740 -0.066 0.000 2.044 9 C HN 0.592 8.933 8.230 0.184 0.000 0.464 10 G N -5.181 103.633 108.800 0.023 0.000 2.664 10 G HA2 0.247 4.226 3.960 0.032 0.000 0.303 10 G HA3 0.247 4.190 3.960 -0.029 0.000 0.303 10 G C -3.367 171.545 174.900 0.020 0.000 1.243 10 G CA -0.121 44.986 45.100 0.012 0.000 0.826 10 G HN -0.876 7.440 8.290 0.043 0.000 0.498 11 R N -0.751 119.762 120.500 0.021 0.000 2.651 11 R HA 0.598 4.934 4.340 -0.006 0.000 0.278 11 R C -2.519 173.821 176.300 0.066 0.000 1.010 11 R CA -0.686 55.426 56.100 0.020 0.000 0.896 11 R CB 3.842 34.147 30.300 0.008 0.000 1.211 11 R HN 0.289 8.573 8.270 0.023 0.000 0.456 12 A N 3.106 125.972 122.820 0.077 0.000 2.449 12 A HA 0.473 4.881 4.320 0.146 0.000 0.302 12 A C -2.632 174.995 177.584 0.072 0.000 1.048 12 A CA -1.043 51.077 52.037 0.139 0.000 0.708 12 A CB 3.811 22.992 19.000 0.302 0.000 1.274 12 A HN 0.066 8.232 8.150 0.027 0.000 0.410 13 R N 2.014 122.571 120.500 0.096 0.000 2.486 13 R HA 0.407 4.882 4.340 0.018 -0.124 0.286 13 R C -1.141 175.209 176.300 0.084 0.000 0.999 13 R CA -1.803 54.335 56.100 0.064 0.000 0.993 13 R CB 2.809 33.152 30.300 0.071 0.000 1.084 13 R HN -0.132 8.216 8.270 0.131 0.000 0.487 14 V N 4.729 124.658 119.914 0.025 0.000 2.408 14 V HA 0.011 4.127 4.120 -0.006 0.000 0.267 14 V C -0.285 175.827 176.094 0.030 0.000 1.047 14 V CA 0.228 62.523 62.300 -0.008 0.000 0.937 14 V CB 0.544 32.326 31.823 -0.068 0.000 0.999 14 V HN -0.025 8.164 8.190 -0.001 0.000 0.472 15 H N 6.635 125.749 119.070 0.074 0.000 2.595 15 H HA 0.336 4.921 4.556 0.049 0.000 0.265 15 H C -0.601 174.766 175.328 0.065 0.000 0.953 15 H CA -0.644 55.444 56.048 0.066 0.000 1.197 15 H CB 0.837 30.646 29.762 0.079 0.000 1.438 15 H HN 0.225 8.422 8.280 -0.137 0.000 0.531 16 T N 0.472 114.792 114.554 -0.391 0.000 2.887 16 T HA 0.095 4.431 4.350 -0.024 0.000 0.288 16 T C -1.746 172.873 174.700 -0.135 0.000 1.021 16 T CA -1.226 60.757 62.100 -0.196 0.000 1.000 16 T CB 2.052 70.781 68.868 -0.231 0.000 1.034 16 T HN -0.774 7.124 8.240 -0.570 0.000 0.467 17 D N 6.717 127.073 120.400 -0.073 0.000 2.412 17 D HA 0.220 4.922 4.640 -0.060 -0.098 0.224 17 D C -1.392 174.872 176.300 -0.060 0.000 1.093 17 D CA -0.471 53.492 54.000 -0.061 0.000 0.850 17 D CB 0.137 40.907 40.800 -0.050 0.000 1.046 17 D HN 0.100 8.443 8.370 -0.045 0.000 0.507 18 F N 5.815 125.625 119.950 -0.234 0.000 2.522 18 F HA 0.345 4.737 4.527 -0.226 0.000 0.324 18 F C -2.085 173.611 175.800 -0.173 0.000 1.077 18 F CA -0.996 56.849 58.000 -0.257 0.000 0.944 18 F CB 4.264 42.997 39.000 -0.444 0.000 1.175 18 F HN 0.568 8.767 8.300 0.026 0.117 0.468 19 T N 7.866 121.975 114.554 -0.742 0.000 2.890 19 T HA 0.308 4.642 4.350 -0.027 0.000 0.295 19 T C -2.372 172.049 174.700 -0.466 0.000 0.993 19 T CA -3.339 58.545 62.100 -0.360 0.000 0.979 19 T CB 2.104 70.806 68.868 -0.277 0.000 0.967 19 T HN -0.016 7.299 8.240 -1.542 0.000 0.441 20 P HA 0.107 4.760 4.420 0.388 0.000 0.274 20 P C -0.916 176.393 177.300 0.015 0.000 1.260 20 P CA -0.642 62.594 63.100 0.227 0.000 0.793 20 P CB 0.696 32.555 31.700 0.265 0.000 1.048 21 S N -1.116 114.611 115.700 0.045 0.000 2.593 21 S HA 0.081 4.512 4.470 -0.065 0.000 0.269 21 S C 0.448 174.989 174.600 -0.099 0.000 1.334 21 S CA -0.645 57.545 58.200 -0.016 0.000 1.015 21 S CB 0.177 63.431 63.200 0.089 0.000 0.912 21 S HN 0.110 8.489 8.310 0.115 0.000 0.541 22 P HA 0.066 4.337 4.420 -0.248 0.000 0.239 22 P C -1.380 175.623 177.300 -0.494 0.000 1.184 22 P CA 1.271 64.113 63.100 -0.431 0.000 0.760 22 P CB 0.159 31.499 31.700 -0.601 0.000 0.884 23 Y N -4.804 115.504 120.300 0.013 0.000 2.467 23 Y HA 0.094 4.652 4.550 0.012 0.000 0.259 23 Y C -0.534 175.380 175.900 0.023 0.000 1.084 23 Y CA -0.733 57.377 58.100 0.015 0.000 1.275 23 Y CB 0.929 39.396 38.460 0.013 0.000 1.208 23 Y HN -0.417 7.680 8.280 -0.119 0.111 0.511 24 D N -0.193 120.296 120.400 0.148 0.000 2.380 24 D HA 0.146 4.854 4.640 0.113 0.000 0.230 24 D C -0.117 176.228 176.300 0.076 0.000 1.154 24 D CA 0.459 54.525 54.000 0.111 0.000 0.859 24 D CB 0.114 40.983 40.800 0.116 0.000 1.045 24 D HN -0.777 7.554 8.370 0.119 0.110 0.495 25 T N 3.080 117.674 114.554 0.067 0.000 3.057 25 T HA -0.059 4.317 4.350 0.042 0.000 0.254 25 T C 0.263 174.994 174.700 0.051 0.000 1.094 25 T CA 0.778 62.908 62.100 0.050 0.000 1.088 25 T CB 0.413 69.307 68.868 0.044 0.000 0.934 25 T HN 0.241 8.524 8.240 0.073 0.000 0.497 26 D N 1.190 121.624 120.400 0.056 0.000 2.117 26 D HA -0.215 4.457 4.640 0.053 0.000 0.198 26 D C -0.462 175.872 176.300 0.057 0.000 0.982 26 D CA 2.638 56.671 54.000 0.054 0.000 0.828 26 D CB -0.285 40.545 40.800 0.051 0.000 0.967 26 D HN 0.135 8.506 8.370 0.060 0.036 0.464 27 S N -0.885 114.850 115.700 0.059 0.000 2.510 27 S HA -0.122 4.367 4.470 0.031 0.000 0.279 27 S C 0.093 174.726 174.600 0.056 0.000 1.284 27 S CA 1.005 59.235 58.200 0.049 0.000 1.059 27 S CB 0.450 63.692 63.200 0.070 0.000 0.901 27 S HN -0.442 7.908 8.310 0.066 0.000 0.491 28 L N 4.470 125.716 121.223 0.039 0.000 2.421 28 L HA 0.128 4.485 4.340 0.028 0.000 0.263 28 L C -0.446 176.442 176.870 0.030 0.000 1.122 28 L CA -0.774 54.081 54.840 0.024 0.000 0.804 28 L CB 0.934 42.992 42.059 -0.001 0.000 1.150 28 L HN -0.406 7.847 8.230 0.038 0.000 0.457 29 K N 2.654 123.066 120.400 0.020 0.000 2.250 29 K HA -0.104 4.282 4.320 0.110 0.000 0.285 29 K C -0.858 175.737 176.600 -0.008 0.000 1.097 29 K CA -0.312 55.997 56.287 0.036 0.000 0.913 29 K CB -0.375 32.131 32.500 0.009 0.000 1.179 29 K HN 0.159 8.411 8.250 0.002 0.000 0.462 30 L N 6.181 127.409 121.223 0.007 0.000 2.276 30 L HA 0.135 4.420 4.340 -0.092 0.000 0.286 30 L C -1.024 175.820 176.870 -0.044 0.000 1.061 30 L CA -0.508 54.298 54.840 -0.056 0.000 0.807 30 L CB 0.758 42.756 42.059 -0.101 0.000 1.177 30 L HN 0.060 8.346 8.230 0.093 0.000 0.429 31 K N 2.544 122.909 120.400 -0.058 0.000 2.422 31 K HA 0.184 4.477 4.320 -0.045 0.000 0.251 31 K C -1.841 174.733 176.600 -0.042 0.000 0.933 31 K CA -2.224 54.034 56.287 -0.047 0.000 0.798 31 K CB 3.942 36.418 32.500 -0.040 0.000 1.238 31 K HN 0.340 8.548 8.250 -0.071 0.000 0.428 32 K N 3.725 124.108 120.400 -0.029 0.000 2.405 32 K HA -0.494 4.027 4.320 -0.002 -0.203 0.276 32 K C 1.021 177.620 176.600 -0.002 0.000 1.099 32 K CA 1.411 57.695 56.287 -0.005 0.000 1.120 32 K CB -0.603 31.904 32.500 0.011 0.000 0.877 32 K HN 0.128 8.807 8.250 -0.030 -0.447 0.472 33 G N 6.015 114.817 108.800 0.004 0.000 2.392 33 G HA2 -0.399 3.569 3.960 0.012 0.000 0.215 33 G HA3 -0.399 3.563 3.960 0.002 0.000 0.215 33 G C -1.678 173.212 174.900 -0.016 0.000 1.097 33 G CA -0.109 44.992 45.100 0.002 0.000 0.840 33 G HN 0.671 8.967 8.290 0.010 0.000 0.492 34 D N -0.476 119.906 120.400 -0.029 0.000 2.863 34 D HA 0.266 4.879 4.640 -0.045 0.000 0.245 34 D C -1.103 175.156 176.300 -0.069 0.000 1.211 34 D CA -0.873 53.096 54.000 -0.052 0.000 0.888 34 D CB 3.119 43.879 40.800 -0.068 0.000 1.483 34 D HN -0.614 7.742 8.370 -0.024 0.000 0.533 35 I N 2.202 122.730 120.570 -0.071 0.000 2.519 35 I HA 0.168 4.444 4.170 -0.068 -0.147 0.287 35 I C 0.071 176.103 176.117 -0.143 0.000 1.047 35 I CA -1.866 59.383 61.300 -0.085 0.000 1.381 35 I CB 0.442 38.402 38.000 -0.067 0.000 1.417 35 I HN 0.394 8.568 8.210 -0.061 0.000 0.540 36 I N 6.441 126.906 120.570 -0.175 0.000 2.468 36 I HA 0.124 4.270 4.170 -0.247 -0.124 0.284 36 I C -1.471 174.512 176.117 -0.225 0.000 1.038 36 I CA -1.010 60.137 61.300 -0.255 0.000 1.083 36 I CB 2.811 40.534 38.000 -0.461 0.000 1.223 36 I HN 0.051 8.182 8.210 -0.131 0.000 0.443 37 D N 8.224 128.428 120.400 -0.327 0.000 2.346 37 D HA 0.151 4.559 4.640 -0.386 0.000 0.260 37 D C -0.252 175.866 176.300 -0.303 0.000 1.252 37 D CA 0.883 54.572 54.000 -0.520 0.000 0.895 37 D CB 0.642 40.689 40.800 -1.254 0.000 1.097 37 D HN -0.233 7.936 8.370 -0.336 0.000 0.489 38 I N 4.423 124.944 120.570 -0.081 0.000 2.471 38 I HA -0.180 4.252 4.170 0.174 -0.157 0.286 38 I C 0.218 176.426 176.117 0.151 0.000 1.079 38 I CA 1.400 62.751 61.300 0.084 0.000 1.398 38 I CB -0.196 37.832 38.000 0.046 0.000 1.403 38 I HN -0.421 7.743 8.210 -0.077 0.000 0.530 39 I N 6.615 127.291 120.570 0.178 0.000 2.556 39 I HA -0.062 4.322 4.170 0.357 0.000 0.251 39 I C 0.113 176.288 176.117 0.097 0.000 1.105 39 I CA 1.317 62.748 61.300 0.219 0.000 1.436 39 I CB 1.149 39.271 38.000 0.204 0.000 1.139 39 I HN 0.595 8.797 8.210 0.166 0.108 0.438 40 S N -2.034 113.696 115.700 0.050 0.000 2.546 40 S HA 0.178 4.630 4.470 -0.029 0.000 0.274 40 S C -2.349 172.201 174.600 -0.083 0.000 1.121 40 S CA -0.914 57.281 58.200 -0.009 0.000 0.887 40 S CB 1.489 64.704 63.200 0.024 0.000 1.094 40 S HN -0.752 7.604 8.310 0.078 0.000 0.474 41 K N 5.576 125.883 120.400 -0.154 0.000 2.690 41 K HA 0.400 4.611 4.320 -0.180 0.000 0.243 41 K C -2.339 174.227 176.600 -0.058 0.000 0.982 41 K CA -2.574 53.546 56.287 -0.278 0.000 0.955 41 K CB 1.322 33.349 32.500 -0.787 0.000 1.185 41 K HN 0.253 8.434 8.250 -0.115 0.000 0.467 42 P HA 0.237 4.685 4.420 0.048 0.000 0.273 42 P C -1.151 176.224 177.300 0.124 0.000 1.250 42 P CA -1.204 61.951 63.100 0.093 0.000 0.793 42 P CB -0.352 31.410 31.700 0.104 0.000 1.011 43 P HA -0.089 4.371 4.420 0.066 0.000 0.219 43 P C -0.546 176.797 177.300 0.072 0.000 1.150 43 P CA 1.465 64.604 63.100 0.066 0.000 0.814 43 P CB 0.269 31.990 31.700 0.035 0.000 0.787 44 M N -0.823 118.820 119.600 0.071 0.000 2.149 44 M HA 0.188 4.697 4.480 0.050 0.000 0.273 44 M C -1.114 175.220 176.300 0.058 0.000 0.972 44 M CA 0.324 55.656 55.300 0.053 0.000 0.984 44 M CB 2.041 34.659 32.600 0.029 0.000 1.699 44 M HN -0.539 7.793 8.290 0.070 0.000 0.462 45 G N 1.883 110.718 108.800 0.058 0.000 2.357 45 G HA2 -0.122 3.842 3.960 0.006 0.000 0.289 45 G HA3 -0.122 3.864 3.960 0.044 0.000 0.289 45 G C -1.689 173.211 174.900 -0.001 0.000 1.302 45 G CA -0.601 44.519 45.100 0.032 0.000 0.936 45 G HN -0.217 8.109 8.290 0.060 0.000 0.513 46 T N 2.269 116.798 114.554 -0.042 0.000 2.828 46 T HA 0.018 4.186 4.350 -0.304 0.000 0.290 46 T C -0.374 174.340 174.700 0.024 0.000 1.019 46 T CA 0.305 62.319 62.100 -0.144 0.000 1.031 46 T CB 0.687 69.469 68.868 -0.145 0.000 1.001 46 T HN -0.019 8.207 8.240 -0.024 0.000 0.531 47 W N -0.174 120.933 121.300 -0.322 0.000 2.497 47 W HA 0.184 4.745 4.660 -0.165 0.000 0.359 47 W C -1.536 174.810 176.519 -0.289 0.000 1.131 47 W CA -2.291 54.847 57.345 -0.345 0.000 1.280 47 W CB 1.553 30.704 29.460 -0.515 0.000 1.319 47 W HN -0.340 7.592 8.180 -0.413 0.000 0.626 48 M N 0.723 120.435 119.600 0.187 0.000 2.190 48 M HA 0.683 5.531 4.480 0.282 -0.198 0.312 48 M C -1.697 174.831 176.300 0.379 0.000 0.990 48 M CA -1.428 54.025 55.300 0.254 0.000 0.927 48 M CB 3.335 36.030 32.600 0.159 0.000 1.571 48 M HN 0.026 8.420 8.290 0.174 0.000 0.427 49 G N 3.363 112.460 108.800 0.494 0.000 2.612 49 G HA2 0.783 5.003 3.960 0.182 0.000 0.298 49 G HA3 0.783 4.911 3.960 0.280 0.000 0.298 49 G C -3.302 171.639 174.900 0.067 0.000 1.336 49 G CA -1.090 44.171 45.100 0.268 0.000 0.953 49 G HN -0.240 8.364 8.290 0.524 0.000 0.482 50 L N 1.671 122.862 121.223 -0.053 0.000 2.307 50 L HA 0.380 4.850 4.340 -0.012 -0.137 0.282 50 L C -2.428 174.366 176.870 -0.127 0.000 1.051 50 L CA -0.765 54.035 54.840 -0.067 0.000 0.804 50 L CB 2.983 45.008 42.059 -0.057 0.000 1.197 50 L HN 0.697 8.745 8.230 -0.124 0.107 0.431 51 L N 5.450 126.621 121.223 -0.087 0.000 2.580 51 L HA 0.351 4.622 4.340 -0.114 0.000 0.266 51 L C -1.228 175.607 176.870 -0.057 0.000 0.955 51 L CA 0.052 54.833 54.840 -0.098 0.000 0.886 51 L CB 2.521 44.504 42.059 -0.127 0.000 1.263 51 L HN 0.559 8.628 8.230 -0.050 0.131 0.406 52 N N 4.862 123.532 118.700 -0.050 0.000 2.756 52 N HA -0.228 4.495 4.740 -0.027 0.000 0.248 52 N C -1.045 174.456 175.510 -0.015 0.000 1.062 52 N CA 0.972 54.004 53.050 -0.030 0.000 0.696 52 N CB -0.798 37.672 38.487 -0.029 0.000 0.946 52 N HN 0.374 8.717 8.380 -0.060 0.000 0.548 53 N N -5.382 113.313 118.700 -0.009 0.000 2.725 53 N HA -0.374 4.376 4.740 0.016 0.000 0.249 53 N C -1.665 173.851 175.510 0.011 0.000 1.103 53 N CA 1.138 54.192 53.050 0.007 0.000 0.707 53 N CB -0.486 38.007 38.487 0.010 0.000 1.043 53 N HN 0.227 8.598 8.380 -0.016 0.000 0.553 54 K N -2.487 117.916 120.400 0.004 0.000 2.615 54 K HA 0.167 4.500 4.320 0.023 0.000 0.249 54 K C -2.177 174.434 176.600 0.017 0.000 0.977 54 K CA -0.879 55.416 56.287 0.013 0.000 0.833 54 K CB 2.425 34.930 32.500 0.008 0.000 1.208 54 K HN -0.604 7.521 8.250 -0.008 0.120 0.443 55 V N 8.557 128.494 119.914 0.039 0.000 2.370 55 V HA 0.726 5.099 4.120 0.052 -0.222 0.283 55 V C -1.447 174.695 176.094 0.080 0.000 1.023 55 V CA -1.862 60.476 62.300 0.062 0.000 0.857 55 V CB 1.790 33.661 31.823 0.080 0.000 0.985 55 V HN 0.462 8.678 8.190 0.043 0.000 0.443 56 G N 7.218 116.084 108.800 0.110 0.000 3.214 56 G HA2 0.653 4.671 3.960 0.096 0.000 0.188 56 G HA3 0.653 4.839 3.960 0.100 -0.166 0.188 56 G C -2.517 172.494 174.900 0.186 0.000 1.126 56 G CA -0.084 45.088 45.100 0.120 0.000 0.796 56 G HN 0.059 8.423 8.290 0.123 0.000 0.631 57 T N -0.651 114.005 114.554 0.169 0.000 2.863 57 T HA 1.030 5.692 4.350 0.189 -0.199 0.285 57 T C -1.151 173.679 174.700 0.216 0.000 1.009 57 T CA -2.292 59.904 62.100 0.160 0.000 0.989 57 T CB 2.645 71.542 68.868 0.048 0.000 1.004 57 T HN -0.505 7.809 8.240 0.123 0.000 0.455 58 F N -0.415 119.537 119.950 0.003 0.000 2.631 58 F HA 0.463 4.941 4.527 -0.081 0.000 0.308 58 F C -2.949 172.796 175.800 -0.091 0.000 1.097 58 F CA -1.811 56.170 58.000 -0.031 0.000 0.952 58 F CB 2.782 41.790 39.000 0.013 0.000 1.307 58 F HN -0.036 8.158 8.300 -0.176 0.000 0.450 59 K N 0.356 120.674 120.400 -0.137 0.000 2.098 59 K HA 0.154 3.998 4.320 -0.794 0.000 0.257 59 K C 0.068 176.359 176.600 -0.516 0.000 0.999 59 K CA -0.801 55.110 56.287 -0.627 0.000 0.924 59 K CB 1.561 33.493 32.500 -0.946 0.000 1.028 59 K HN 0.176 8.528 8.250 0.170 0.000 0.466 60 F N -0.656 118.969 119.950 -0.541 0.000 2.416 60 F HA -0.064 4.349 4.527 -0.188 0.000 0.296 60 F C 1.423 177.122 175.800 -0.169 0.000 1.099 60 F CA 1.525 59.282 58.000 -0.405 0.000 1.427 60 F CB -0.580 37.967 39.000 -0.755 0.000 1.079 60 F HN -0.021 7.137 8.300 -1.903 0.000 0.536 61 I N -5.203 115.097 120.570 -0.451 0.000 2.567 61 I HA -0.334 3.887 4.170 0.084 0.000 0.257 61 I C -0.418 175.734 176.117 0.059 0.000 1.184 61 I CA 2.411 63.595 61.300 -0.194 0.000 1.451 61 I CB -1.042 36.684 38.000 -0.456 0.000 1.089 61 I HN -0.175 7.303 8.210 -1.220 0.000 0.441 62 Y N -3.524 116.791 120.300 0.024 0.000 2.490 62 Y HA 0.057 4.447 4.550 -0.266 0.000 0.285 62 Y C -0.340 175.434 175.900 -0.208 0.000 1.117 62 Y CA -0.421 57.591 58.100 -0.147 0.000 1.262 62 Y CB -0.429 37.941 38.460 -0.149 0.000 1.043 62 Y HN -0.619 7.415 8.280 -0.333 0.046 0.553 63 V N -6.309 113.785 119.914 0.299 0.000 3.166 63 V HA 0.682 5.094 4.120 0.289 -0.119 0.317 63 V C -0.827 175.518 176.094 0.418 0.000 1.136 63 V CA -3.390 59.122 62.300 0.353 0.000 1.035 63 V CB 3.100 35.138 31.823 0.358 0.000 1.110 63 V HN -0.769 7.432 8.190 0.285 0.160 0.450 64 D N 2.750 123.348 120.400 0.330 0.000 2.454 64 D HA 0.283 5.061 4.640 0.231 0.000 0.247 64 D C -0.598 175.829 176.300 0.211 0.000 1.129 64 D CA -1.248 52.895 54.000 0.239 0.000 0.877 64 D CB 1.861 42.762 40.800 0.168 0.000 1.082 64 D HN -0.070 8.472 8.370 0.287 0.000 0.537 65 V N 4.828 124.885 119.914 0.238 0.000 2.475 65 V HA -0.256 4.007 4.120 0.238 0.000 0.292 65 V C -0.073 176.099 176.094 0.130 0.000 1.003 65 V CA 0.889 63.318 62.300 0.216 0.000 1.120 65 V CB -0.632 31.337 31.823 0.244 0.000 0.937 65 V HN 0.563 8.906 8.190 0.256 0.000 0.476 66 L N 9.883 131.169 121.223 0.105 0.000 2.268 66 L HA 0.237 4.617 4.340 0.067 0.000 0.289 66 L C -0.339 176.561 176.870 0.051 0.000 1.064 66 L CA -0.534 54.348 54.840 0.070 0.000 0.824 66 L CB -1.176 40.919 42.059 0.060 0.000 1.202 66 L HN -0.122 8.177 8.230 0.114 0.000 0.433 67 S N 4.229 119.955 115.700 0.043 0.000 2.461 67 S HA 0.184 4.669 4.470 0.026 0.000 0.322 67 S C 0.468 175.082 174.600 0.023 0.000 1.063 67 S CA -0.725 57.492 58.200 0.030 0.000 1.120 67 S CB 0.727 63.944 63.200 0.027 0.000 0.968 67 S HN 0.282 8.619 8.310 0.046 0.000 0.467 68 S N 7.129 122.840 115.700 0.020 0.000 2.380 68 S HA -0.180 4.301 4.470 0.018 0.000 0.229 68 S C 0.085 174.693 174.600 0.013 0.000 1.050 68 S CA 1.643 59.852 58.200 0.016 0.000 1.100 68 S CB 0.436 63.644 63.200 0.014 0.000 0.984 68 S HN 0.600 8.922 8.310 0.020 0.000 0.434 69 G N -2.483 106.324 108.800 0.011 0.000 2.392 69 G HA2 -0.032 3.933 3.960 0.008 0.000 0.677 69 G HA3 -0.032 3.934 3.960 0.009 0.000 0.677 69 G C -1.915 172.988 174.900 0.006 0.000 1.334 69 G CA -0.984 44.121 45.100 0.008 0.000 0.961 69 G HN -0.485 7.811 8.290 0.010 0.000 0.616 70 P HA 0.052 4.473 4.420 0.002 0.000 0.214 70 P C -0.446 176.856 177.300 0.003 0.000 1.162 70 P CA 0.618 63.720 63.100 0.003 0.000 0.874 70 P CB 0.417 32.118 31.700 0.002 0.000 0.784 71 S N 0.163 115.865 115.700 0.004 0.000 2.617 71 S HA 0.128 4.600 4.470 0.003 0.000 0.283 71 S C -0.633 173.970 174.600 0.005 0.000 1.189 71 S CA -0.139 58.063 58.200 0.004 0.000 1.036 71 S CB 1.371 64.573 63.200 0.003 0.000 1.014 71 S HN -0.328 7.985 8.310 0.004 0.000 0.522 72 S N -0.509 115.194 115.700 0.005 0.000 2.615 72 S HA 0.119 4.593 4.470 0.006 0.000 0.269 72 S C -0.893 173.710 174.600 0.005 0.000 1.161 72 S CA -0.091 58.112 58.200 0.005 0.000 0.817 72 S CB 1.735 64.939 63.200 0.006 0.000 1.131 72 S HN -0.058 8.254 8.310 0.004 0.000 0.467 73 G N 0.000 108.803 108.800 0.005 0.000 5.446 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 73 G CA 0.000 45.103 45.100 0.005 0.000 0.502 73 G HN 0.000 8.293 8.290 0.006 0.000 0.925