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 1bwe_1_A DATA FIRST_RESID 1 DATA SEQUENCE AYVITEPCIG TKCASCVEVC PVDCIHEGED QYYIDPDVCI DCGACEAVCP DATA SEQUENCE VSAIYHEDFV PEEWKSYIQK NRDFFKK 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 A HA 0.000 4.114 4.320 -0.343 0.000 0.000 1 A C 0.000 177.344 177.584 -0.400 0.000 0.000 1 A CA 0.000 51.852 52.037 -0.309 0.000 0.000 1 A CB 0.000 18.888 19.000 -0.186 0.000 0.000 2 Y N 0.853 121.080 120.300 -0.121 0.000 2.457 2 Y HA 0.483 5.050 4.550 -0.178 -0.124 0.333 2 Y C -0.738 175.124 175.900 -0.063 0.000 1.119 2 Y CA -2.487 55.553 58.100 -0.099 0.000 1.143 2 Y CB 1.974 40.427 38.460 -0.011 0.000 1.230 2 Y HN -0.382 7.729 8.280 -0.282 0.000 0.469 3 V N -1.012 118.982 119.914 0.133 0.000 2.925 3 V HA 0.228 4.401 4.120 0.089 0.000 0.311 3 V C -0.984 175.107 176.094 -0.006 0.000 1.104 3 V CA -1.692 60.658 62.300 0.082 0.000 0.954 3 V CB 3.918 35.806 31.823 0.108 0.000 1.022 3 V HN 0.917 9.091 8.190 0.154 0.109 0.427 4 I N -0.531 119.999 120.570 -0.066 0.000 3.246 4 I HA -0.086 3.919 4.170 -0.275 0.000 0.280 4 I C -1.013 174.881 176.117 -0.372 0.000 1.239 4 I CA 0.427 61.586 61.300 -0.236 0.000 1.336 4 I CB 0.523 38.369 38.000 -0.257 0.000 1.383 4 I HN 0.460 8.670 8.210 -0.000 0.000 0.617 5 T N -5.346 108.836 114.554 -0.620 0.000 2.792 5 T HA 0.182 3.699 4.350 -1.388 0.000 0.303 5 T C -0.027 173.975 174.700 -1.163 0.000 1.310 5 T CA -2.314 59.179 62.100 -1.012 0.000 1.007 5 T CB 2.783 71.212 68.868 -0.732 0.000 1.335 5 T HN -0.587 7.306 8.240 -0.579 0.000 0.504 6 E N 1.699 120.989 120.200 -1.517 0.000 2.571 6 E HA -0.426 3.545 4.350 -0.631 0.000 0.249 6 E C -0.296 175.961 176.600 -0.571 0.000 1.061 6 E CA 6.097 61.913 56.400 -0.974 0.000 1.264 6 E CB -1.538 27.443 29.700 -1.198 0.000 1.145 6 E HN 0.552 7.739 8.360 -1.954 0.000 0.484 7 P HA -0.166 4.157 4.420 -0.162 0.000 0.222 7 P C -0.179 176.975 177.300 -0.242 0.000 1.147 7 P CA 1.326 64.272 63.100 -0.257 0.000 0.790 7 P CB -0.294 31.307 31.700 -0.166 0.000 0.780 8 C N -3.802 115.301 119.300 -0.329 0.000 2.422 8 C HA -0.232 4.095 4.460 -0.221 0.000 0.279 8 C C 0.516 175.375 174.990 -0.218 0.000 1.305 8 C CA 0.395 59.248 59.018 -0.275 0.000 1.757 8 C CB -0.598 26.937 27.740 -0.342 0.000 1.962 8 C HN -0.103 7.711 8.230 -0.452 0.145 0.499 9 I N 1.864 122.302 120.570 -0.220 0.000 2.577 9 I HA -0.257 3.828 4.170 -0.141 0.000 0.299 9 I C -0.175 175.892 176.117 -0.084 0.000 1.157 9 I CA 1.165 62.382 61.300 -0.138 0.000 1.418 9 I CB -1.324 36.617 38.000 -0.099 0.000 1.467 9 I HN -0.322 7.574 8.210 -0.278 0.148 0.624 10 G N 6.628 115.384 108.800 -0.073 0.000 4.876 10 G HA2 0.124 4.064 3.960 -0.034 0.000 0.304 10 G HA3 0.124 4.053 3.960 -0.051 0.000 0.304 10 G C -1.471 173.413 174.900 -0.027 0.000 1.396 10 G CA -0.502 44.571 45.100 -0.045 0.000 0.978 10 G HN -0.097 8.108 8.290 -0.090 0.031 0.565 11 T N 1.413 115.959 114.554 -0.014 0.000 3.044 11 T HA -0.486 3.870 4.350 0.010 0.000 0.450 11 T C -0.086 174.620 174.700 0.011 0.000 0.774 11 T CA 1.261 63.363 62.100 0.003 0.000 2.290 11 T CB -0.471 68.401 68.868 0.007 0.000 1.648 11 T HN -0.286 7.944 8.240 -0.016 0.000 0.569 12 K N -2.959 117.454 120.400 0.021 0.000 3.181 12 K HA -0.466 3.956 4.320 0.085 -0.051 0.269 12 K C -0.262 176.372 176.600 0.058 0.000 1.097 12 K CA 0.705 57.028 56.287 0.060 0.000 0.783 12 K CB -2.666 29.871 32.500 0.063 0.000 1.267 12 K HN 0.276 8.441 8.250 0.010 0.091 0.484 13 C N -0.857 118.456 119.300 0.022 0.000 2.703 13 C HA -0.140 4.295 4.460 -0.040 0.000 0.411 13 C C -0.781 174.175 174.990 -0.057 0.000 1.290 13 C CA 0.373 59.374 59.018 -0.028 0.000 2.054 13 C CB 0.172 27.874 27.740 -0.063 0.000 2.732 13 C HN 0.413 8.648 8.230 0.008 0.000 0.650 14 A N 5.194 127.896 122.820 -0.196 0.000 2.897 14 A HA 0.256 4.036 4.320 -0.900 0.000 0.230 14 A C -1.168 176.178 177.584 -0.396 0.000 0.896 14 A CA -0.086 51.661 52.037 -0.483 0.000 1.114 14 A CB 0.343 19.122 19.000 -0.368 0.000 1.230 14 A HN 0.282 8.341 8.150 -0.151 0.000 0.481 15 S N 0.295 115.828 115.700 -0.278 0.000 2.406 15 S HA -0.175 4.185 4.470 -0.184 0.000 0.224 15 S C 1.330 175.802 174.600 -0.214 0.000 1.030 15 S CA 3.218 61.296 58.200 -0.204 0.000 0.958 15 S CB 0.736 63.854 63.200 -0.137 0.000 0.811 15 S HN -0.176 7.991 8.310 -0.238 0.000 0.489 16 C N -2.537 116.620 119.300 -0.238 0.000 2.472 16 C HA -0.015 4.364 4.460 -0.135 0.000 0.278 16 C C -0.247 174.615 174.990 -0.213 0.000 1.447 16 C CA -0.552 58.355 59.018 -0.186 0.000 1.773 16 C CB -0.797 26.858 27.740 -0.141 0.000 1.793 16 C HN 0.217 8.291 8.230 -0.261 0.000 0.544 17 V N 0.468 120.177 119.914 -0.342 0.000 2.963 17 V HA -0.335 3.660 4.120 -0.209 0.000 0.306 17 V C 1.446 177.436 176.094 -0.173 0.000 1.077 17 V CA 0.419 62.544 62.300 -0.292 0.000 1.124 17 V CB 0.729 32.266 31.823 -0.478 0.000 0.987 17 V HN -0.972 6.881 8.190 -0.462 0.060 0.487 18 E N 5.079 125.209 120.200 -0.117 0.000 4.934 18 E HA -0.433 3.930 4.350 -0.066 -0.052 0.166 18 E C -0.542 176.016 176.600 -0.070 0.000 1.091 18 E CA 2.668 59.019 56.400 -0.082 0.000 2.341 18 E CB -0.695 28.957 29.700 -0.080 0.000 1.744 18 E HN 0.850 9.562 8.360 -0.104 -0.414 0.492 19 V N -0.181 119.687 119.914 -0.077 0.000 2.667 19 V HA -0.139 3.952 4.120 -0.049 0.000 0.252 19 V C -0.210 175.855 176.094 -0.050 0.000 1.065 19 V CA 1.342 63.607 62.300 -0.058 0.000 1.083 19 V CB 0.685 32.473 31.823 -0.059 0.000 0.692 19 V HN -0.321 7.686 8.190 -0.098 0.124 0.468 20 C N 1.391 120.655 119.300 -0.060 0.000 2.648 20 C HA 0.034 4.469 4.460 -0.041 0.000 0.415 20 C C -0.362 174.599 174.990 -0.048 0.000 1.366 20 C CA -2.279 56.707 59.018 -0.054 0.000 1.756 20 C CB -1.537 26.161 27.740 -0.071 0.000 2.549 20 C HN -0.197 7.960 8.230 -0.076 0.028 0.597 21 P HA -0.213 4.190 4.420 -0.029 0.000 0.219 21 P C -0.963 176.315 177.300 -0.035 0.000 1.153 21 P CA 2.186 65.266 63.100 -0.033 0.000 0.865 21 P CB -0.018 31.664 31.700 -0.030 0.000 0.788 22 V N -9.003 110.885 119.914 -0.043 0.000 3.078 22 V HA 0.230 4.330 4.120 -0.033 0.000 0.344 22 V C -0.879 175.182 176.094 -0.055 0.000 1.409 22 V CA -2.062 60.214 62.300 -0.041 0.000 1.146 22 V CB 0.342 32.143 31.823 -0.036 0.000 1.126 22 V HN -0.795 7.331 8.190 -0.050 0.034 0.513 23 D N 1.043 121.400 120.400 -0.071 0.000 2.745 23 D HA -0.370 4.205 4.640 -0.109 0.000 0.225 23 D C 0.291 176.484 176.300 -0.179 0.000 1.212 23 D CA 1.768 55.707 54.000 -0.102 0.000 0.632 23 D CB -0.525 40.232 40.800 -0.071 0.000 0.994 23 D HN -0.011 8.205 8.370 -0.062 0.117 0.407 24 C N -2.609 116.575 119.300 -0.193 0.000 2.293 24 C HA 0.281 4.608 4.460 -0.221 0.000 0.380 24 C C -1.453 173.231 174.990 -0.510 0.000 1.343 24 C CA -2.658 56.205 59.018 -0.258 0.000 1.754 24 C CB -1.529 26.158 27.740 -0.088 0.000 2.265 24 C HN -0.505 7.642 8.230 -0.138 0.000 0.579 25 I N -2.707 117.471 120.570 -0.653 0.000 2.433 25 I HA 0.666 4.822 4.170 -0.344 -0.192 0.292 25 I C -1.351 174.322 176.117 -0.740 0.000 1.001 25 I CA -1.993 59.033 61.300 -0.457 0.000 1.119 25 I CB 1.990 39.950 38.000 -0.066 0.000 1.289 25 I HN -0.766 6.993 8.210 -0.592 0.095 0.438 26 H N 4.716 123.736 119.070 -0.083 0.000 2.717 26 H HA 0.408 4.834 4.556 -0.217 0.000 0.366 26 H C -0.831 174.293 175.328 -0.341 0.000 1.132 26 H CA -1.316 54.610 56.048 -0.203 0.000 1.180 26 H CB 4.531 34.206 29.762 -0.146 0.000 1.678 26 H HN 0.846 8.950 8.280 -0.165 0.076 0.537 27 E N 3.684 123.651 120.200 -0.388 0.000 2.259 27 E HA 0.177 4.521 4.350 -0.396 -0.232 0.281 27 E C -0.021 176.537 176.600 -0.069 0.000 1.037 27 E CA 0.200 56.399 56.400 -0.336 0.000 0.854 27 E CB 0.524 29.994 29.700 -0.383 0.000 1.051 27 E HN 0.507 8.696 8.360 -0.285 0.000 0.409 28 G N 6.814 115.667 108.800 0.088 0.000 2.471 28 G HA2 -0.051 3.930 3.960 0.036 0.000 0.211 28 G HA3 -0.051 4.049 3.960 0.232 0.000 0.211 28 G C -0.313 174.689 174.900 0.170 0.000 1.194 28 G CA 1.056 46.225 45.100 0.115 0.000 0.816 28 G HN 0.450 8.897 8.290 0.262 0.000 0.545 29 E N -2.170 118.143 120.200 0.187 0.000 2.384 29 E HA 0.035 4.417 4.350 0.053 0.000 0.274 29 E C -0.423 176.227 176.600 0.083 0.000 1.095 29 E CA 0.944 57.406 56.400 0.103 0.000 1.979 29 E CB 0.167 29.930 29.700 0.105 0.000 2.946 29 E HN -0.196 8.334 8.360 0.283 0.000 1.059 30 D N -1.437 119.040 120.400 0.128 0.000 2.219 30 D HA -0.244 4.429 4.640 0.056 0.000 0.205 30 D C -0.825 175.469 176.300 -0.008 0.000 0.970 30 D CA 2.634 56.675 54.000 0.069 0.000 0.851 30 D CB 0.498 41.362 40.800 0.107 0.000 0.943 30 D HN 0.491 8.991 8.370 0.218 0.000 0.488 31 Q N -5.242 114.506 119.800 -0.088 0.000 2.737 31 Q HA 0.157 4.470 4.340 -0.044 0.000 0.307 31 Q C -2.359 173.491 176.000 -0.250 0.000 0.905 31 Q CA -1.167 54.523 55.803 -0.187 0.000 0.753 31 Q CB 2.765 31.259 28.738 -0.407 0.000 1.463 31 Q HN -0.828 7.388 8.270 -0.036 0.032 0.455 32 Y N -0.506 119.617 120.300 -0.295 0.000 2.367 32 Y HA 0.233 4.894 4.550 -0.120 -0.183 0.342 32 Y C -0.317 175.399 175.900 -0.307 0.000 0.979 32 Y CA -0.463 57.503 58.100 -0.223 0.000 1.161 32 Y CB 0.372 38.729 38.460 -0.171 0.000 1.155 32 Y HN 0.269 8.568 8.280 0.032 0.000 0.503 33 Y N 3.959 124.243 120.300 -0.028 0.000 2.383 33 Y HA 0.123 4.703 4.550 0.050 0.000 0.344 33 Y C 0.039 175.988 175.900 0.082 0.000 0.986 33 Y CA -0.223 57.901 58.100 0.040 0.000 1.175 33 Y CB 1.041 39.485 38.460 -0.026 0.000 1.152 33 Y HN 1.038 9.215 8.280 0.035 0.123 0.511 34 I N 5.448 126.137 120.570 0.198 0.000 2.441 34 I HA -0.025 4.331 4.170 0.000 -0.185 0.287 34 I C -0.717 175.535 176.117 0.225 0.000 1.049 34 I CA -0.133 61.235 61.300 0.113 0.000 1.381 34 I CB 0.789 38.828 38.000 0.064 0.000 1.409 34 I HN -0.201 8.173 8.210 0.176 -0.058 0.523 35 D N 7.898 128.359 120.400 0.101 0.000 2.338 35 D HA 0.249 5.157 4.640 0.446 0.000 0.255 35 D C -0.244 176.120 176.300 0.107 0.000 1.237 35 D CA -2.784 51.312 54.000 0.159 0.000 0.883 35 D CB 1.738 42.496 40.800 -0.070 0.000 1.087 35 D HN -0.006 8.343 8.370 -0.035 0.000 0.485 36 P HA -0.072 4.347 4.420 -0.002 0.000 0.218 36 P C -0.138 177.174 177.300 0.020 0.000 1.149 36 P CA 1.939 65.063 63.100 0.040 0.000 0.817 36 P CB 0.559 32.281 31.700 0.037 0.000 0.785 37 D N -3.103 117.333 120.400 0.061 0.000 2.277 37 D HA -0.059 4.597 4.640 0.027 0.000 0.208 37 D C 1.040 177.353 176.300 0.021 0.000 0.962 37 D CA 1.297 55.323 54.000 0.044 0.000 0.865 37 D CB 0.140 40.984 40.800 0.072 0.000 0.939 37 D HN 0.288 9.097 8.370 0.113 -0.371 0.510 38 V N -1.813 118.109 119.914 0.013 0.000 2.825 38 V HA -0.063 4.052 4.120 -0.008 0.000 0.246 38 V C 0.194 176.269 176.094 -0.032 0.000 1.068 38 V CA 0.452 62.745 62.300 -0.011 0.000 1.088 38 V CB 0.895 32.706 31.823 -0.019 0.000 0.733 38 V HN -0.755 7.465 8.190 0.028 -0.013 0.468 39 C N 1.451 120.725 119.300 -0.042 0.000 2.592 39 C HA -0.150 4.266 4.460 -0.074 0.000 0.408 39 C C 0.893 175.824 174.990 -0.097 0.000 1.436 39 C CA 0.585 59.557 59.018 -0.078 0.000 1.595 39 C CB -0.672 27.011 27.740 -0.095 0.000 2.487 39 C HN -0.407 7.809 8.230 -0.025 0.000 0.610 40 I N 3.172 123.684 120.570 -0.096 0.000 3.752 40 I HA 0.094 4.220 4.170 -0.073 0.000 0.313 40 I C -0.753 175.286 176.117 -0.131 0.000 1.304 40 I CA -1.084 60.163 61.300 -0.088 0.000 1.171 40 I CB -0.818 37.147 38.000 -0.058 0.000 1.038 40 I HN -0.182 7.977 8.210 -0.086 0.000 0.427 41 D N 1.339 121.596 120.400 -0.239 0.000 4.288 41 D HA -0.453 3.724 4.640 -0.772 0.000 0.234 41 D C -0.990 175.157 176.300 -0.254 0.000 1.054 41 D CA 1.644 55.390 54.000 -0.423 0.000 1.227 41 D CB -0.488 40.118 40.800 -0.324 0.000 0.788 41 D HN -0.536 7.571 8.370 -0.242 0.117 0.393 42 C N 1.818 120.998 119.300 -0.202 0.000 2.985 42 C HA 0.346 4.816 4.460 0.016 0.000 0.314 42 C C 0.028 175.113 174.990 0.158 0.000 1.215 42 C CA -1.955 57.062 59.018 -0.001 0.000 1.414 42 C CB 2.967 30.697 27.740 -0.018 0.000 1.842 42 C HN 0.389 8.418 8.230 -0.334 0.000 0.477 43 G N 2.161 111.051 108.800 0.150 0.000 3.581 43 G HA2 0.047 4.160 3.960 0.256 0.000 0.255 43 G HA3 0.047 4.081 3.960 0.125 0.000 0.255 43 G C -1.634 173.324 174.900 0.097 0.000 1.121 43 G CA 0.030 45.229 45.100 0.165 0.000 1.739 43 G HN 0.585 8.933 8.290 0.097 0.000 0.646 44 A N 1.904 124.779 122.820 0.092 0.000 2.164 44 A HA 0.145 4.482 4.320 0.027 0.000 0.218 44 A C 1.138 178.741 177.584 0.031 0.000 2.050 44 A CA 0.370 52.432 52.037 0.041 0.000 0.910 44 A CB 0.299 19.309 19.000 0.017 0.000 1.391 44 A HN -0.252 7.890 8.150 0.129 0.085 0.614 45 C N -0.250 119.070 119.300 0.034 0.000 2.385 45 C HA -0.440 4.003 4.460 -0.029 0.000 0.275 45 C C 1.457 176.445 174.990 -0.002 0.000 1.207 45 C CA 2.965 61.985 59.018 0.004 0.000 1.760 45 C CB -2.358 25.386 27.740 0.006 0.000 2.051 45 C HN 0.556 8.812 8.230 0.043 0.000 0.467 46 E N 1.666 121.883 120.200 0.028 0.000 2.058 46 E HA -0.417 3.903 4.350 -0.050 0.000 0.194 46 E C 1.504 178.093 176.600 -0.017 0.000 0.997 46 E CA 2.729 59.117 56.400 -0.020 0.000 0.801 46 E CB -0.669 28.993 29.700 -0.063 0.000 0.746 46 E HN 0.161 8.579 8.360 0.097 0.000 0.450 47 A N -1.803 121.018 122.820 0.001 0.000 1.972 47 A HA -0.205 4.115 4.320 0.000 0.000 0.219 47 A C 1.729 179.304 177.584 -0.015 0.000 1.169 47 A CA 2.505 54.541 52.037 -0.001 0.000 0.635 47 A CB -0.414 18.592 19.000 0.010 0.000 0.810 47 A HN -0.546 7.531 8.150 0.020 0.085 0.446 48 V N -1.930 117.969 119.914 -0.024 0.000 2.453 48 V HA -0.164 3.934 4.120 -0.037 0.000 0.247 48 V C 0.766 176.828 176.094 -0.054 0.000 1.048 48 V CA 2.581 64.856 62.300 -0.041 0.000 1.049 48 V CB 0.522 32.314 31.823 -0.051 0.000 0.672 48 V HN -0.343 7.723 8.190 -0.018 0.113 0.457 49 C N 2.581 121.845 119.300 -0.061 0.000 2.662 49 C HA 0.044 4.451 4.460 -0.089 0.000 0.402 49 C C -0.893 174.060 174.990 -0.062 0.000 1.397 49 C CA -2.048 56.924 59.018 -0.078 0.000 1.575 49 C CB -0.414 27.266 27.740 -0.099 0.000 2.406 49 C HN 0.090 8.102 8.230 -0.054 0.186 0.609 50 P HA 0.015 4.416 4.420 -0.032 0.000 0.263 50 P C -1.530 175.749 177.300 -0.035 0.000 1.386 50 P CA 0.933 64.008 63.100 -0.041 0.000 0.797 50 P CB -1.157 30.519 31.700 -0.041 0.000 1.381 51 V N -4.598 115.288 119.914 -0.046 0.000 3.371 51 V HA 0.224 4.330 4.120 -0.022 0.000 0.246 51 V C -0.054 176.029 176.094 -0.019 0.000 1.303 51 V CA -0.352 61.923 62.300 -0.041 0.000 1.156 51 V CB 1.956 33.733 31.823 -0.076 0.000 0.929 51 V HN -0.502 7.513 8.190 -0.061 0.138 0.459 52 S N 0.732 116.413 115.700 -0.031 0.000 3.590 52 S HA -0.343 4.354 4.470 -0.009 -0.232 0.527 52 S C -1.076 173.486 174.600 -0.062 0.000 0.745 52 S CA 1.314 59.522 58.200 0.014 0.000 1.392 52 S CB -1.041 62.217 63.200 0.097 0.000 0.906 52 S HN -0.359 7.920 8.310 -0.052 0.000 0.760 53 A N 4.270 126.882 122.820 -0.346 0.000 2.664 53 A HA 0.272 3.710 4.320 -1.470 0.000 0.222 53 A C -1.647 175.369 177.584 -0.946 0.000 1.320 53 A CA -0.098 51.432 52.037 -0.845 0.000 1.029 53 A CB 2.097 20.800 19.000 -0.496 0.000 1.318 53 A HN 0.543 8.803 8.150 -0.252 -0.261 0.589 54 I N 2.322 122.605 120.570 -0.479 0.000 2.357 54 I HA -0.117 4.088 4.170 -0.247 -0.183 0.300 54 I C -0.831 175.198 176.117 -0.147 0.000 1.159 54 I CA 0.884 62.031 61.300 -0.255 0.000 1.339 54 I CB -1.272 36.668 38.000 -0.100 0.000 1.458 54 I HN -0.045 8.418 8.210 -0.320 -0.445 0.577 55 Y N 7.171 127.458 120.300 -0.022 0.000 2.534 55 Y HA 0.231 4.683 4.550 -0.162 0.000 0.329 55 Y C -0.689 175.231 175.900 0.032 0.000 1.154 55 Y CA -3.291 54.801 58.100 -0.013 0.000 1.192 55 Y CB 2.247 40.812 38.460 0.174 0.000 1.275 55 Y HN 0.005 8.226 8.280 -0.098 0.000 0.491 56 H N 1.627 120.690 119.070 -0.013 0.000 2.871 56 H HA -0.019 4.841 4.556 0.223 -0.170 0.355 56 H C 1.982 177.378 175.328 0.113 0.000 1.092 56 H CA 2.488 58.509 56.048 -0.044 0.000 1.420 56 H CB 1.503 30.879 29.762 -0.644 0.000 1.400 56 H HN 0.449 8.668 8.280 -0.102 0.000 0.604 57 E N 5.782 125.862 120.200 -0.201 0.000 2.097 57 E HA -0.452 3.965 4.350 0.112 0.000 0.196 57 E C 0.648 177.366 176.600 0.197 0.000 1.000 57 E CA 2.824 59.240 56.400 0.027 0.000 0.804 57 E CB -0.191 29.480 29.700 -0.048 0.000 0.740 57 E HN -0.072 7.884 8.360 -0.673 0.000 0.454 58 D N -3.288 117.285 120.400 0.289 0.000 2.224 58 D HA -0.187 4.613 4.640 0.267 0.000 0.205 58 D C 1.812 178.392 176.300 0.467 0.000 0.965 58 D CA 2.137 56.353 54.000 0.360 0.000 0.852 58 D CB -0.033 40.998 40.800 0.386 0.000 0.947 58 D HN -0.752 7.813 8.370 0.344 0.011 0.494 59 F N 0.272 120.365 119.950 0.238 0.000 2.206 59 F HA -0.112 4.478 4.527 0.105 0.000 0.298 59 F C 1.071 176.991 175.800 0.200 0.000 1.090 59 F CA 0.841 58.942 58.000 0.168 0.000 1.323 59 F CB 0.008 39.095 39.000 0.145 0.000 1.028 59 F HN -0.432 8.009 8.300 0.545 0.186 0.492 60 V N 0.416 120.625 119.914 0.493 0.000 2.539 60 V HA -0.156 4.322 4.120 0.595 0.000 0.300 60 V C -1.978 174.327 176.094 0.351 0.000 1.019 60 V CA -0.849 61.735 62.300 0.474 0.000 1.160 60 V CB -0.627 31.450 31.823 0.425 0.000 0.901 60 V HN -0.211 8.265 8.190 0.476 0.000 0.481 61 P HA -0.023 4.456 4.420 0.099 0.000 0.265 61 P C 0.368 177.760 177.300 0.153 0.000 1.187 61 P CA 0.291 63.469 63.100 0.129 0.000 0.766 61 P CB 0.809 32.477 31.700 -0.054 0.000 0.820 62 E N 3.666 123.923 120.200 0.094 0.000 2.108 62 E HA -0.495 3.925 4.350 0.117 0.000 0.203 62 E C 2.139 178.798 176.600 0.098 0.000 1.022 62 E CA 3.928 60.383 56.400 0.091 0.000 0.823 62 E CB -0.520 29.208 29.700 0.046 0.000 0.744 62 E HN 0.580 8.977 8.360 0.062 0.000 0.456 63 E N -1.764 118.456 120.200 0.032 0.000 2.114 63 E HA -0.287 4.089 4.350 0.043 0.000 0.199 63 E C 2.226 178.977 176.600 0.251 0.000 1.008 63 E CA 3.318 59.736 56.400 0.031 0.000 0.810 63 E CB -0.513 29.081 29.700 -0.176 0.000 0.739 63 E HN 0.394 8.735 8.360 -0.031 0.000 0.456 64 W N -3.401 117.998 121.300 0.165 0.000 3.211 64 W HA 0.119 4.974 4.660 0.326 0.000 0.292 64 W C 1.769 178.447 176.519 0.265 0.000 1.268 64 W CA -1.190 56.325 57.345 0.284 0.000 1.702 64 W CB -0.808 28.839 29.460 0.312 0.000 1.092 64 W HN 0.312 8.527 8.180 0.286 0.136 0.643 65 K N 1.971 122.590 120.400 0.364 0.000 2.281 65 K HA -0.419 4.069 4.320 0.279 0.000 0.203 65 K C 1.587 178.306 176.600 0.197 0.000 1.046 65 K CA 3.972 60.413 56.287 0.257 0.000 0.938 65 K CB -0.669 31.942 32.500 0.185 0.000 0.737 65 K HN -0.093 8.195 8.250 0.300 0.141 0.458 66 S N 1.004 116.798 115.700 0.157 0.000 2.380 66 S HA -0.371 4.113 4.470 0.024 0.000 0.229 66 S C 2.122 176.737 174.600 0.025 0.000 1.043 66 S CA 3.776 61.998 58.200 0.037 0.000 1.038 66 S CB -0.437 62.737 63.200 -0.044 0.000 0.872 66 S HN -0.259 8.146 8.310 0.184 0.016 0.456 67 Y N -0.400 119.984 120.300 0.139 0.000 2.224 67 Y HA -0.314 4.318 4.550 0.136 0.000 0.289 67 Y C 1.873 177.860 175.900 0.144 0.000 1.146 67 Y CA 3.611 61.794 58.100 0.137 0.000 1.182 67 Y CB -0.421 38.106 38.460 0.110 0.000 0.983 67 Y HN -0.008 8.323 8.280 0.312 0.136 0.524 68 I N -0.074 120.669 120.570 0.289 0.000 2.179 68 I HA -0.533 3.768 4.170 0.219 0.000 0.242 68 I C 1.763 177.971 176.117 0.153 0.000 1.088 68 I CA 2.636 64.061 61.300 0.208 0.000 1.357 68 I CB -0.626 37.480 38.000 0.175 0.000 1.051 68 I HN -0.175 8.059 8.210 0.287 0.148 0.409 69 Q N -0.332 119.534 119.800 0.109 0.000 2.061 69 Q HA -0.421 3.948 4.340 0.050 0.000 0.204 69 Q C 2.077 178.088 176.000 0.019 0.000 0.984 69 Q CA 3.418 59.251 55.803 0.049 0.000 0.846 69 Q CB -0.497 28.251 28.738 0.016 0.000 0.902 69 Q HN -0.019 8.323 8.270 0.119 0.000 0.421 70 K N -0.589 119.824 120.400 0.022 0.000 2.026 70 K HA -0.360 3.840 4.320 -0.200 0.000 0.208 70 K C 2.556 179.192 176.600 0.060 0.000 1.048 70 K CA 2.991 59.242 56.287 -0.060 0.000 0.929 70 K CB -0.494 31.986 32.500 -0.034 0.000 0.713 70 K HN 0.009 8.222 8.250 0.053 0.069 0.439 71 N N -1.839 117.016 118.700 0.258 0.000 2.120 71 N HA -0.326 4.707 4.740 0.489 0.000 0.188 71 N C 2.206 177.886 175.510 0.283 0.000 1.024 71 N CA 3.653 56.928 53.050 0.375 0.000 0.852 71 N CB 0.127 38.858 38.487 0.405 0.000 1.003 71 N HN 0.276 8.706 8.380 0.276 0.116 0.424 72 R N 0.300 120.905 120.500 0.174 0.000 2.088 72 R HA -0.278 4.322 4.340 0.182 -0.151 0.232 72 R C 2.351 178.682 176.300 0.053 0.000 1.136 72 R CA 3.183 59.361 56.100 0.131 0.000 0.926 72 R CB 0.019 30.366 30.300 0.078 0.000 0.837 72 R HN 0.076 8.352 8.270 0.147 0.082 0.429 73 D N -0.923 119.449 120.400 -0.046 0.000 2.106 73 D HA -0.269 4.313 4.640 -0.096 0.000 0.191 73 D C 2.520 178.671 176.300 -0.247 0.000 0.997 73 D CA 3.511 57.425 54.000 -0.143 0.000 0.834 73 D CB -0.250 40.428 40.800 -0.204 0.000 0.956 73 D HN 0.077 8.322 8.370 -0.029 0.107 0.448 74 F N -0.881 118.713 119.950 -0.593 0.000 2.082 74 F HA -0.397 3.707 4.527 -0.706 0.000 0.298 74 F C 0.927 176.127 175.800 -1.001 0.000 1.091 74 F CA 3.520 60.904 58.000 -1.027 0.000 1.230 74 F CB 0.215 38.131 39.000 -1.806 0.000 0.983 74 F HN 0.076 8.211 8.300 -0.275 0.000 0.485 75 F N -6.449 113.554 119.950 0.089 0.000 2.682 75 F HA 0.101 4.598 4.527 -0.050 0.000 0.308 75 F C 0.447 176.235 175.800 -0.020 0.000 1.093 75 F CA 0.032 58.016 58.000 -0.027 0.000 1.244 75 F CB -0.002 38.924 39.000 -0.123 0.000 1.052 75 F HN -0.762 7.171 8.300 -0.587 0.015 0.573 76 K N -0.503 119.923 120.400 0.043 0.000 2.137 76 K HA -0.055 4.305 4.320 0.067 0.000 0.202 76 K C 0.034 176.637 176.600 0.004 0.000 1.052 76 K CA 1.791 58.100 56.287 0.037 0.000 0.961 76 K CB 0.866 33.379 32.500 0.022 0.000 0.741 76 K HN 0.081 8.170 8.250 -0.045 0.134 0.452 77 K N 0.000 120.381 120.400 -0.032 0.000 0.000 77 K HA 0.000 4.307 4.320 -0.022 0.000 0.000 77 K CA 0.000 56.263 56.287 -0.039 0.000 0.000 77 K CB 0.000 32.477 32.500 -0.039 0.000 0.000 77 K HN 0.000 8.212 8.250 -0.064 0.000 0.000