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 1kn6_3_A DATA FIRST_RESID 4 DATA SEQUENCE FVNEWAAEIP GGQEAASAIA EELGYDLLGQ IGSLENHYLF KHKSHPRRSR DATA SEQUENCE RSALHITKRL SDDDRVTWAE QQY 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 4 F HA 0.000 4.161 4.527 -0.610 0.000 0.000 4 F C 0.000 175.577 175.800 -0.372 0.000 0.000 4 F CA 0.000 57.569 58.000 -0.718 0.000 0.000 4 F CB 0.000 38.180 39.000 -1.366 0.000 0.000 5 V N 0.431 120.421 119.914 0.125 0.000 3.155 5 V HA 0.094 4.239 4.120 0.042 0.000 0.225 5 V C -0.132 176.141 176.094 0.299 0.000 1.462 5 V CA 0.471 62.864 62.300 0.155 0.000 1.270 5 V CB 1.627 33.513 31.823 0.104 0.000 1.112 5 V HN 0.094 8.524 8.190 0.399 0.000 0.479 6 N N -0.291 118.692 118.700 0.472 0.000 2.052 6 N HA -0.176 4.683 4.740 0.198 0.000 0.213 6 N C -0.677 175.042 175.510 0.348 0.000 1.207 6 N CA 2.259 55.494 53.050 0.309 0.000 0.952 6 N CB 0.999 39.585 38.487 0.164 0.000 0.987 6 N HN -0.309 8.426 8.380 0.591 0.000 0.392 7 E N -5.114 115.199 120.200 0.189 0.000 2.454 7 E HA 0.202 4.804 4.350 0.421 0.000 0.279 7 E C -2.593 174.022 176.600 0.025 0.000 1.029 7 E CA -1.039 55.490 56.400 0.215 0.000 0.831 7 E CB 2.579 32.365 29.700 0.143 0.000 1.405 7 E HN -0.622 7.736 8.360 -0.003 0.000 0.463 8 W N 1.203 122.441 121.300 -0.103 0.000 2.702 8 W HA 0.252 4.740 4.660 -0.286 0.000 0.331 8 W C -3.091 173.264 176.519 -0.275 0.000 1.049 8 W CA -0.861 56.344 57.345 -0.233 0.000 1.230 8 W CB 3.399 32.729 29.460 -0.218 0.000 1.408 8 W HN -0.020 8.351 8.180 0.318 0.000 0.492 9 A N 4.837 126.884 122.820 -1.288 0.000 2.454 9 A HA 0.922 4.616 4.320 -1.272 -0.137 0.302 9 A C -2.885 173.695 177.584 -1.673 0.000 1.079 9 A CA -1.709 49.584 52.037 -1.239 0.000 0.731 9 A CB 4.138 22.877 19.000 -0.434 0.000 1.299 9 A HN 0.033 7.517 8.150 -1.109 0.000 0.413 10 A N -0.531 121.370 122.820 -1.531 0.000 2.517 10 A HA 0.346 3.043 4.320 -2.706 0.000 0.297 10 A C -2.739 173.515 177.584 -2.216 0.000 1.050 10 A CA -0.433 50.411 52.037 -1.989 0.000 0.694 10 A CB 3.782 22.069 19.000 -1.189 0.000 1.277 10 A HN 1.004 8.448 8.150 -0.999 0.107 0.400 11 E N 2.760 121.324 120.200 -2.726 0.000 2.194 11 E HA 0.128 3.803 4.350 -1.126 0.000 0.284 11 E C -2.074 174.086 176.600 -0.734 0.000 1.035 11 E CA -0.548 55.027 56.400 -1.375 0.000 0.836 11 E CB 1.787 31.251 29.700 -0.393 0.000 1.070 11 E HN 0.201 6.145 8.360 -4.028 0.000 0.401 12 I N 5.580 125.965 120.570 -0.309 0.000 2.649 12 I HA 0.629 4.712 4.170 -0.145 0.000 0.289 12 I C -3.374 172.755 176.117 0.020 0.000 1.222 12 I CA -3.616 57.606 61.300 -0.130 0.000 1.046 12 I CB 2.600 40.524 38.000 -0.128 0.000 1.272 12 I HN -0.283 7.698 8.210 -0.200 0.109 0.425 13 P HA 0.144 4.655 4.420 0.067 -0.051 0.216 13 P C 0.314 177.644 177.300 0.050 0.000 1.156 13 P CA 1.255 64.384 63.100 0.047 0.000 0.855 13 P CB 0.619 32.338 31.700 0.032 0.000 0.786 14 G N -3.257 105.552 108.800 0.015 0.000 2.833 14 G HA2 0.076 4.047 3.960 0.019 0.000 0.210 14 G HA3 0.076 4.034 3.960 -0.002 0.000 0.210 14 G C 1.151 176.028 174.900 -0.038 0.000 1.139 14 G CA -0.364 44.737 45.100 0.002 0.000 0.771 14 G HN 0.228 8.520 8.290 0.003 0.000 0.535 15 G N 0.746 109.499 108.800 -0.079 0.000 3.302 15 G HA2 -0.221 3.665 3.960 -0.124 0.000 0.220 15 G HA3 -0.221 3.637 3.960 -0.171 0.000 0.220 15 G C -0.208 174.487 174.900 -0.342 0.000 1.297 15 G CA -0.130 44.871 45.100 -0.166 0.000 1.213 15 G HN 0.154 8.410 8.290 -0.057 0.000 0.508 16 Q N 1.456 121.129 119.800 -0.212 0.000 1.917 16 Q HA -0.411 3.642 4.340 -0.478 0.000 0.205 16 Q C 1.971 177.859 176.000 -0.187 0.000 0.988 16 Q CA 4.337 60.027 55.803 -0.189 0.000 0.851 16 Q CB -0.110 28.682 28.738 0.091 0.000 0.916 16 Q HN 0.227 8.291 8.270 -0.085 0.155 0.424 17 E N -2.128 118.027 120.200 -0.076 0.000 2.267 17 E HA -0.279 4.054 4.350 -0.029 0.000 0.197 17 E C 1.616 178.159 176.600 -0.096 0.000 0.998 17 E CA 2.517 58.883 56.400 -0.057 0.000 0.830 17 E CB -0.389 29.293 29.700 -0.030 0.000 0.751 17 E HN 0.243 8.577 8.360 -0.044 0.000 0.491 18 A N -2.236 120.502 122.820 -0.135 0.000 1.935 18 A HA -0.156 4.103 4.320 -0.101 0.000 0.214 18 A C 1.214 178.694 177.584 -0.173 0.000 1.178 18 A CA 2.113 54.071 52.037 -0.132 0.000 0.640 18 A CB -0.278 18.655 19.000 -0.112 0.000 0.825 18 A HN 0.003 7.937 8.150 -0.149 0.126 0.447 19 A N 0.020 122.661 122.820 -0.298 0.000 1.845 19 A HA -0.346 3.904 4.320 -0.116 0.000 0.215 19 A C 2.360 179.845 177.584 -0.165 0.000 1.195 19 A CA 2.941 54.797 52.037 -0.302 0.000 0.616 19 A CB -0.597 17.775 19.000 -1.046 0.000 0.832 19 A HN 0.375 8.071 8.150 -0.391 0.219 0.443 20 S N -1.332 114.302 115.700 -0.110 0.000 2.440 20 S HA -0.356 4.122 4.470 0.013 0.000 0.238 20 S C 1.741 176.281 174.600 -0.100 0.000 1.010 20 S CA 3.344 61.525 58.200 -0.032 0.000 0.972 20 S CB -0.517 62.702 63.200 0.031 0.000 0.774 20 S HN -0.160 8.054 8.310 -0.161 0.000 0.501 21 A N 0.871 123.618 122.820 -0.122 0.000 2.119 21 A HA -0.016 4.400 4.320 -0.096 -0.154 0.216 21 A C 1.491 178.972 177.584 -0.170 0.000 1.152 21 A CA 1.846 53.812 52.037 -0.120 0.000 0.708 21 A CB -0.394 18.549 19.000 -0.096 0.000 0.805 21 A HN -0.546 7.364 8.150 -0.128 0.163 0.460 22 I N -0.607 119.808 120.570 -0.260 0.000 2.272 22 I HA -0.497 3.520 4.170 -0.255 0.000 0.235 22 I C 1.831 177.676 176.117 -0.454 0.000 1.071 22 I CA 3.436 64.513 61.300 -0.371 0.000 1.374 22 I CB -0.224 37.471 38.000 -0.508 0.000 1.121 22 I HN 0.095 7.967 8.210 -0.259 0.183 0.420 23 A N -0.970 121.432 122.820 -0.697 0.000 2.009 23 A HA -0.425 3.627 4.320 -0.448 0.000 0.222 23 A C 2.276 179.729 177.584 -0.218 0.000 1.175 23 A CA 3.316 55.075 52.037 -0.464 0.000 0.651 23 A CB -1.296 17.497 19.000 -0.345 0.000 0.815 23 A HN -0.256 7.337 8.150 -0.929 0.000 0.459 24 E N -3.396 116.691 120.200 -0.188 0.000 2.107 24 E HA -0.262 4.028 4.350 -0.100 0.000 0.191 24 E C 1.795 178.319 176.600 -0.126 0.000 0.982 24 E CA 2.351 58.677 56.400 -0.123 0.000 0.809 24 E CB 0.024 29.670 29.700 -0.091 0.000 0.756 24 E HN -0.429 7.770 8.360 -0.217 0.031 0.459 25 E N -1.115 119.000 120.200 -0.142 0.000 2.022 25 E HA -0.153 4.142 4.350 -0.092 0.000 0.193 25 E C 2.235 178.760 176.600 -0.124 0.000 0.969 25 E CA 1.746 58.078 56.400 -0.114 0.000 0.834 25 E CB 0.260 29.898 29.700 -0.102 0.000 0.798 25 E HN -0.228 7.915 8.360 -0.170 0.114 0.467 26 L N -5.079 116.065 121.223 -0.131 0.000 2.189 26 L HA -0.160 4.149 4.340 -0.051 0.000 0.214 26 L C 0.466 177.127 176.870 -0.348 0.000 1.097 26 L CA 0.854 55.619 54.840 -0.125 0.000 0.764 26 L CB 0.044 42.071 42.059 -0.054 0.000 0.900 26 L HN -0.618 7.524 8.230 -0.147 0.000 0.436 27 G N -1.967 106.657 108.800 -0.294 0.000 3.026 27 G HA2 -0.294 3.471 3.960 -0.389 0.000 0.252 27 G HA3 -0.294 3.248 3.960 -0.696 0.000 0.252 27 G C -1.272 173.155 174.900 -0.788 0.000 1.070 27 G CA -0.286 44.493 45.100 -0.535 0.000 1.183 27 G HN -0.732 7.398 8.290 -0.201 0.039 0.571 28 Y N -0.795 119.278 120.300 -0.378 0.000 2.840 28 Y HA 0.257 4.806 4.550 -0.002 0.000 0.324 28 Y C -1.301 174.651 175.900 0.086 0.000 1.378 28 Y CA -0.865 57.190 58.100 -0.075 0.000 1.077 28 Y CB 4.447 42.929 38.460 0.037 0.000 1.361 28 Y HN 0.223 8.304 8.280 -0.124 0.125 0.459 29 D N 1.556 122.214 120.400 0.430 0.000 2.329 29 D HA 0.220 4.991 4.640 0.218 0.000 0.232 29 D C -1.558 174.955 176.300 0.355 0.000 1.088 29 D CA -0.456 53.727 54.000 0.306 0.000 0.835 29 D CB 1.360 42.322 40.800 0.269 0.000 1.078 29 D HN -0.118 8.675 8.370 0.585 -0.072 0.495 30 L N 3.578 124.960 121.223 0.264 0.000 2.305 30 L HA 0.443 5.323 4.340 0.677 -0.134 0.281 30 L C -0.871 176.195 176.870 0.327 0.000 1.085 30 L CA -0.816 54.252 54.840 0.379 0.000 0.813 30 L CB 0.935 43.135 42.059 0.236 0.000 1.157 30 L HN 0.405 8.740 8.230 0.174 0.000 0.436 31 L N 6.039 127.482 121.223 0.366 0.000 2.529 31 L HA 0.274 4.678 4.340 0.105 0.000 0.260 31 L C -0.400 176.461 176.870 -0.015 0.000 0.997 31 L CA -0.036 54.892 54.840 0.146 0.000 0.885 31 L CB 1.185 43.301 42.059 0.094 0.000 1.185 31 L HN 0.399 8.955 8.230 0.544 0.000 0.442 32 G N 2.405 111.013 108.800 -0.321 0.000 3.882 32 G HA2 0.029 3.490 3.960 -1.089 0.000 0.283 32 G HA3 0.029 2.107 3.960 -3.137 0.000 0.283 32 G C -1.203 173.259 174.900 -0.729 0.000 1.283 32 G CA -0.187 44.123 45.100 -1.317 0.000 1.402 32 G HN 0.264 8.467 8.290 -0.146 0.000 0.618 33 Q N -1.705 117.890 119.800 -0.341 0.000 2.526 33 Q HA 0.113 4.324 4.340 -0.214 0.000 0.238 33 Q C -0.908 174.998 176.000 -0.157 0.000 0.866 33 Q CA -1.048 54.629 55.803 -0.211 0.000 0.801 33 Q CB 1.229 29.877 28.738 -0.150 0.000 1.380 33 Q HN -0.783 7.254 8.270 -0.258 0.078 0.446 34 I N -0.916 119.561 120.570 -0.154 0.000 3.251 34 I HA 0.199 4.253 4.170 -0.194 0.000 0.277 34 I C 0.740 176.787 176.117 -0.117 0.000 1.268 34 I CA -1.025 60.169 61.300 -0.176 0.000 1.449 34 I CB -0.349 37.495 38.000 -0.260 0.000 1.083 34 I HN 0.170 8.300 8.210 -0.132 0.000 0.464 35 G N 0.143 108.891 108.800 -0.087 0.000 3.211 35 G HA2 -0.356 3.570 3.960 -0.056 0.000 0.206 35 G HA3 -0.356 3.567 3.960 -0.062 0.000 0.206 35 G C 0.646 175.518 174.900 -0.045 0.000 1.418 35 G CA 0.368 45.431 45.100 -0.062 0.000 0.958 35 G HN -0.480 7.699 8.290 -0.092 0.057 0.567 36 S N 1.501 117.175 115.700 -0.042 0.000 2.440 36 S HA -0.192 4.265 4.470 -0.022 0.000 0.240 36 S C -0.375 174.217 174.600 -0.014 0.000 1.014 36 S CA 2.338 60.524 58.200 -0.024 0.000 0.980 36 S CB 0.158 63.347 63.200 -0.019 0.000 0.775 36 S HN 0.001 8.227 8.310 -0.055 0.051 0.499 37 L N -8.020 113.191 121.223 -0.019 0.000 2.780 37 L HA 0.194 4.528 4.340 -0.009 0.000 0.265 37 L C -2.257 174.595 176.870 -0.030 0.000 1.003 37 L CA -1.088 53.746 54.840 -0.011 0.000 1.056 37 L CB 1.748 43.814 42.059 0.012 0.000 1.605 37 L HN -0.834 7.324 8.230 -0.033 0.052 0.354 38 E N -1.052 119.134 120.200 -0.023 0.000 2.621 38 E HA 0.336 4.620 4.350 -0.109 0.000 0.263 38 E C -1.004 175.579 176.600 -0.028 0.000 1.033 38 E CA -0.276 56.090 56.400 -0.057 0.000 0.778 38 E CB 0.179 29.857 29.700 -0.036 0.000 1.426 38 E HN 0.418 8.777 8.360 -0.002 0.000 0.394 39 N N -1.578 117.085 118.700 -0.062 0.000 2.251 39 N HA -0.137 4.738 4.740 0.254 0.017 0.323 39 N C -1.389 174.178 175.510 0.094 0.000 0.966 39 N CA 0.703 53.805 53.050 0.085 0.000 0.656 39 N CB 1.268 39.808 38.487 0.089 0.000 2.147 39 N HN -0.119 8.188 8.380 -0.122 0.000 0.877 40 H N 2.427 121.414 119.070 -0.139 0.000 3.015 40 H HA 0.225 4.783 4.556 -0.189 -0.115 0.268 40 H C -0.538 174.630 175.328 -0.268 0.000 1.113 40 H CA 1.054 56.987 56.048 -0.192 0.000 1.479 40 H CB -1.198 28.451 29.762 -0.188 0.000 1.493 40 H HN -0.433 7.865 8.280 0.030 0.000 0.486 41 Y N 6.081 126.328 120.300 -0.089 0.000 2.376 41 Y HA 0.239 5.032 4.550 0.065 -0.204 0.325 41 Y C -1.237 174.532 175.900 -0.217 0.000 1.199 41 Y CA -1.218 56.883 58.100 0.002 0.000 1.206 41 Y CB 2.448 41.017 38.460 0.182 0.000 1.229 41 Y HN 0.707 9.065 8.280 0.131 0.000 0.480 42 L N -3.282 117.978 121.223 0.062 0.000 2.506 42 L HA 0.832 4.886 4.340 -0.628 -0.092 0.257 42 L C -2.496 174.547 176.870 0.288 0.000 0.964 42 L CA -0.453 54.285 54.840 -0.170 0.000 0.836 42 L CB 4.336 46.287 42.059 -0.180 0.000 1.384 42 L HN 0.188 8.479 8.230 0.290 0.113 0.410 43 F N -1.346 118.891 119.950 0.480 0.000 2.561 43 F HA 1.188 6.234 4.527 0.310 -0.333 0.321 43 F C -0.249 175.771 175.800 0.367 0.000 1.065 43 F CA -3.740 54.473 58.000 0.355 0.000 0.934 43 F CB 3.742 42.872 39.000 0.216 0.000 1.215 43 F HN 0.538 8.943 8.300 0.176 0.000 0.471 44 K N -1.321 119.442 120.400 0.605 0.000 2.553 44 K HA 0.397 5.049 4.320 0.553 0.000 0.250 44 K C -1.582 175.346 176.600 0.547 0.000 0.953 44 K CA -0.274 56.322 56.287 0.515 0.000 0.800 44 K CB 3.359 36.039 32.500 0.300 0.000 1.243 44 K HN -0.018 8.681 8.250 0.608 -0.084 0.435 45 H N 4.469 123.784 119.070 0.407 0.000 3.212 45 H HA 0.035 4.631 4.556 0.066 0.000 0.214 45 H C -2.182 173.175 175.328 0.048 0.000 1.287 45 H CA 0.798 56.884 56.048 0.064 0.000 1.391 45 H CB 0.325 29.804 29.762 -0.473 0.000 2.270 45 H HN 0.473 9.126 8.280 0.621 0.000 0.582 46 K N 0.651 121.070 120.400 0.032 0.000 2.834 46 K HA 0.265 4.298 4.320 -0.479 0.000 0.259 46 K C -1.854 174.541 176.600 -0.342 0.000 1.158 46 K CA -0.166 55.953 56.287 -0.281 0.000 1.068 46 K CB 0.172 32.582 32.500 -0.150 0.000 1.324 46 K HN -0.260 8.008 8.250 0.031 0.000 0.552 47 S N 1.336 116.879 115.700 -0.261 0.000 2.575 47 S HA 0.046 4.469 4.470 -0.077 0.000 0.237 47 S C 0.019 174.625 174.600 0.010 0.000 0.975 47 S CA 0.674 58.829 58.200 -0.076 0.000 0.960 47 S CB -0.151 63.048 63.200 -0.002 0.000 0.822 47 S HN 0.206 8.437 8.310 -0.130 0.000 0.472 48 H N 2.554 121.639 119.070 0.026 0.000 2.297 48 H HA 0.242 4.806 4.556 0.014 0.000 0.317 48 H C -0.744 174.599 175.328 0.025 0.000 1.062 48 H CA -0.646 55.414 56.048 0.020 0.000 1.431 48 H CB -2.944 26.829 29.762 0.018 0.000 1.452 48 H HN 0.062 7.658 8.280 -1.004 0.082 0.565 49 P HA 0.056 4.506 4.420 0.050 0.000 0.296 49 P C -0.896 176.411 177.300 0.011 0.000 1.295 49 P CA -0.555 62.558 63.100 0.022 0.000 0.754 49 P CB 0.711 32.413 31.700 0.003 0.000 1.311 50 R N -2.016 118.501 120.500 0.029 0.000 2.125 50 R HA -0.008 4.353 4.340 0.035 0.000 0.195 50 R C -1.421 174.919 176.300 0.067 0.000 1.138 50 R CA 0.640 56.764 56.100 0.041 0.000 1.123 50 R CB 1.958 32.282 30.300 0.041 0.000 1.049 50 R HN 0.136 8.425 8.270 0.031 0.000 0.503 51 R N -3.580 116.970 120.500 0.083 0.000 3.321 51 R HA 0.123 4.571 4.340 0.180 0.000 0.285 51 R C -1.374 175.014 176.300 0.147 0.000 1.149 51 R CA -0.193 55.990 56.100 0.139 0.000 1.191 51 R CB 0.331 30.709 30.300 0.129 0.000 1.276 51 R HN -0.519 7.790 8.270 0.066 0.000 0.429 52 S N -1.050 114.768 115.700 0.197 0.000 3.672 52 S HA -0.322 4.361 4.470 0.247 -0.066 0.319 52 S C 0.062 174.693 174.600 0.051 0.000 1.151 52 S CA 1.361 59.669 58.200 0.180 0.000 0.911 52 S CB -0.228 63.094 63.200 0.204 0.000 0.939 52 S HN 0.341 8.790 8.310 0.232 0.000 0.524 53 R N -0.995 119.513 120.500 0.014 0.000 2.194 53 R HA -0.008 4.326 4.340 -0.010 0.000 0.194 53 R C -0.615 175.649 176.300 -0.059 0.000 0.985 53 R CA 1.042 57.134 56.100 -0.013 0.000 1.104 53 R CB 0.808 31.115 30.300 0.012 0.000 1.092 53 R HN -0.289 7.981 8.270 0.027 0.017 0.555 54 R N -0.023 120.432 120.500 -0.076 0.000 2.358 54 R HA 0.177 4.454 4.340 -0.105 0.000 0.309 54 R C -1.024 175.148 176.300 -0.214 0.000 1.026 54 R CA -0.843 55.200 56.100 -0.095 0.000 0.909 54 R CB 0.892 31.203 30.300 0.019 0.000 1.153 54 R HN -0.030 8.208 8.270 -0.053 0.000 0.515 55 S N 4.886 120.348 115.700 -0.397 0.000 2.537 55 S HA -0.126 3.612 4.470 -1.326 -0.064 0.286 55 S C -0.189 174.244 174.600 -0.279 0.000 1.299 55 S CA 0.762 58.521 58.200 -0.735 0.000 1.067 55 S CB 0.824 63.553 63.200 -0.784 0.000 0.864 55 S HN 0.417 8.530 8.310 -0.329 0.000 0.494 56 A N 5.601 128.393 122.820 -0.047 0.000 2.238 56 A HA -0.227 4.179 4.320 0.143 0.000 0.276 56 A C -1.157 176.465 177.584 0.063 0.000 1.464 56 A CA 1.488 53.622 52.037 0.162 0.000 0.835 56 A CB 0.471 19.716 19.000 0.408 0.000 1.277 56 A HN 0.217 8.395 8.150 0.048 0.000 0.534 57 L N -8.281 112.992 121.223 0.083 0.000 1.508 57 L HA 0.140 4.494 4.340 0.024 0.000 0.102 57 L C 1.686 178.608 176.870 0.088 0.000 1.464 57 L CA 2.071 56.904 54.840 -0.012 0.000 1.110 57 L CB 0.121 42.075 42.059 -0.174 0.000 2.263 57 L HN 0.203 8.578 8.230 0.241 0.000 0.455 58 H N -0.788 118.358 119.070 0.127 0.000 2.521 58 H HA -0.140 4.448 4.556 0.054 0.000 0.286 58 H C 0.878 176.263 175.328 0.095 0.000 1.034 58 H CA 0.678 56.789 56.048 0.105 0.000 1.278 58 H CB -1.181 28.645 29.762 0.108 0.000 1.386 58 H HN 0.112 8.044 8.280 -0.580 0.000 0.567 59 I N -2.731 118.088 120.570 0.416 0.000 3.735 59 I HA 0.010 4.105 4.170 -0.124 0.000 0.310 59 I C -0.590 175.493 176.117 -0.057 0.000 1.270 59 I CA -0.400 60.891 61.300 -0.016 0.000 1.207 59 I CB -0.938 36.817 38.000 -0.407 0.000 1.013 59 I HN -0.275 8.248 8.210 0.618 0.058 0.452 60 T N 0.067 114.648 114.554 0.045 0.000 3.269 60 T HA 0.308 4.643 4.350 -0.025 0.000 0.269 60 T C -0.387 174.317 174.700 0.006 0.000 0.993 60 T CA -0.738 61.375 62.100 0.023 0.000 0.909 60 T CB -1.023 67.898 68.868 0.087 0.000 1.115 60 T HN -0.228 7.886 8.240 0.113 0.194 0.543 61 K N -0.361 120.028 120.400 -0.017 0.000 2.763 61 K HA 0.228 4.543 4.320 -0.009 0.000 0.207 61 K C 0.835 177.407 176.600 -0.047 0.000 1.532 61 K CA 1.050 57.327 56.287 -0.016 0.000 1.059 61 K CB 0.088 32.592 32.500 0.007 0.000 1.854 61 K HN -0.598 7.546 8.250 -0.036 0.084 0.497 62 R N 0.666 121.125 120.500 -0.067 0.000 2.307 62 R HA -0.130 4.169 4.340 -0.068 0.000 0.199 62 R C 1.478 177.706 176.300 -0.120 0.000 1.000 62 R CA 1.374 57.420 56.100 -0.090 0.000 1.023 62 R CB -0.397 29.837 30.300 -0.110 0.000 0.908 62 R HN -0.108 8.128 8.270 -0.057 0.000 0.473 63 L N -1.291 119.827 121.223 -0.175 0.000 2.013 63 L HA -0.162 3.994 4.340 -0.306 0.000 0.204 63 L C 1.117 177.867 176.870 -0.201 0.000 1.081 63 L CA 2.921 57.569 54.840 -0.320 0.000 0.751 63 L CB -0.834 40.886 42.059 -0.564 0.000 0.901 63 L HN -0.170 7.898 8.230 -0.156 0.068 0.440 64 S N -2.192 113.431 115.700 -0.129 0.000 2.383 64 S HA -0.375 4.093 4.470 -0.003 0.000 0.227 64 S C 2.220 176.810 174.600 -0.017 0.000 1.026 64 S CA 3.371 61.550 58.200 -0.035 0.000 0.981 64 S CB -0.408 62.788 63.200 -0.006 0.000 0.818 64 S HN -0.208 8.020 8.310 -0.137 0.000 0.472 65 D N 1.029 121.409 120.400 -0.033 0.000 2.104 65 D HA -0.226 4.408 4.640 -0.011 0.000 0.194 65 D C 2.286 178.573 176.300 -0.022 0.000 0.994 65 D CA 2.962 56.948 54.000 -0.023 0.000 0.830 65 D CB -0.060 40.722 40.800 -0.029 0.000 0.959 65 D HN -0.563 7.763 8.370 -0.050 0.014 0.452 66 D N -1.635 118.745 120.400 -0.033 0.000 2.289 66 D HA -0.116 4.507 4.640 -0.028 0.000 0.207 66 D C 1.565 177.864 176.300 -0.003 0.000 0.966 66 D CA 2.241 56.226 54.000 -0.025 0.000 0.868 66 D CB 0.427 41.209 40.800 -0.031 0.000 0.943 66 D HN -0.599 7.627 8.370 -0.051 0.113 0.514 67 D N 0.812 121.219 120.400 0.012 0.000 2.311 67 D HA -0.258 4.423 4.640 0.068 0.000 0.212 67 D C 1.413 177.732 176.300 0.032 0.000 0.972 67 D CA 2.181 56.211 54.000 0.049 0.000 0.887 67 D CB -0.301 40.552 40.800 0.088 0.000 0.915 67 D HN 0.096 8.221 8.370 -0.009 0.239 0.497 68 R N -1.566 118.946 120.500 0.020 0.000 2.185 68 R HA -0.465 3.895 4.340 0.033 0.000 0.247 68 R C 1.994 178.302 176.300 0.014 0.000 1.159 68 R CA 2.973 59.085 56.100 0.020 0.000 0.988 68 R CB -0.143 30.162 30.300 0.009 0.000 0.871 68 R HN -0.704 7.511 8.270 0.011 0.062 0.458 69 V N -5.666 114.245 119.914 -0.006 0.000 2.233 69 V HA -0.348 3.763 4.120 -0.015 0.000 0.252 69 V C 1.272 177.362 176.094 -0.007 0.000 1.063 69 V CA 2.884 65.172 62.300 -0.020 0.000 1.032 69 V CB -0.787 31.004 31.823 -0.053 0.000 0.645 69 V HN -0.312 7.827 8.190 -0.009 0.046 0.446 70 T N -4.499 110.048 114.554 -0.012 0.000 3.579 70 T HA 0.110 4.507 4.350 0.078 0.000 0.182 70 T C -1.632 173.160 174.700 0.155 0.000 0.819 70 T CA 0.720 62.850 62.100 0.050 0.000 0.959 70 T CB 2.011 70.889 68.868 0.017 0.000 1.037 70 T HN -0.314 7.905 8.240 -0.036 0.000 0.303 71 W N 0.821 122.104 121.300 -0.028 0.000 3.296 71 W HA 0.319 5.038 4.660 0.014 -0.052 0.314 71 W C -3.570 172.943 176.519 -0.009 0.000 1.238 71 W CA -1.312 56.022 57.345 -0.020 0.000 1.193 71 W CB 2.051 31.482 29.460 -0.049 0.000 1.383 71 W HN -0.486 7.486 8.180 -0.347 0.000 0.545 72 A N 1.596 124.616 122.820 0.335 0.000 2.375 72 A HA 0.218 4.480 4.320 -0.097 0.000 0.295 72 A C -2.195 175.725 177.584 0.561 0.000 1.066 72 A CA -0.513 51.746 52.037 0.371 0.000 0.722 72 A CB 2.681 22.022 19.000 0.569 0.000 1.206 72 A HN 0.165 8.523 8.150 0.418 0.043 0.435 73 E N 3.697 124.147 120.200 0.418 0.000 2.293 73 E HA 0.361 4.905 4.350 0.323 0.000 0.270 73 E C -1.732 174.944 176.600 0.127 0.000 0.879 73 E CA -1.278 55.301 56.400 0.299 0.000 0.756 73 E CB 3.857 33.699 29.700 0.237 0.000 1.208 73 E HN -0.203 8.170 8.360 0.022 0.000 0.428 74 Q N 2.065 121.961 119.800 0.160 0.000 2.301 74 Q HA 0.193 4.502 4.340 -0.052 0.000 0.267 74 Q C -1.094 174.659 176.000 -0.411 0.000 1.035 74 Q CA -1.245 54.512 55.803 -0.076 0.000 0.856 74 Q CB 2.215 30.938 28.738 -0.025 0.000 1.337 74 Q HN 0.243 8.595 8.270 0.137 0.000 0.450 75 Q N 1.807 121.107 119.800 -0.834 0.000 2.263 75 Q HA 0.356 4.461 4.340 -0.391 0.000 0.266 75 Q C -2.059 173.423 176.000 -0.863 0.000 1.002 75 Q CA -0.019 55.414 55.803 -0.617 0.000 0.790 75 Q CB 3.285 31.835 28.738 -0.313 0.000 1.272 75 Q HN -0.004 7.602 8.270 -1.107 0.000 0.435 76 Y N 0.000 120.313 120.300 0.022 0.000 2.660 76 Y HA 0.000 4.600 4.550 0.084 0.000 0.201 76 Y CA 0.000 58.158 58.100 0.097 0.000 1.940 76 Y CB 0.000 38.589 38.460 0.215 0.000 1.050 76 Y HN 0.000 8.231 8.280 -0.082 0.000 0.758