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 1wfk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMES RCYGCAVKFT LFKKEYGCKN CGRAFCNGCL SFSALVPRAG DATA SEQUENCE NTQQKVCKQC HTILTRGSSD NASKWSPPQN YKSGPSSG 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 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 0.306 116.004 115.700 -0.002 0.000 2.525 2 S HA 0.567 5.036 4.470 -0.001 0.000 0.242 2 S C -0.480 174.119 174.600 -0.002 0.000 1.164 2 S CA -0.421 57.778 58.200 -0.002 0.000 1.154 2 S CB 0.802 64.001 63.200 -0.001 0.000 0.875 2 S HN 0.176 8.485 8.310 -0.002 0.000 0.482 3 S N -0.738 114.960 115.700 -0.002 0.000 2.547 3 S HA 0.674 5.143 4.470 -0.002 0.000 0.270 3 S C -0.926 173.673 174.600 -0.003 0.000 1.150 3 S CA -0.959 57.239 58.200 -0.003 0.000 0.850 3 S CB 1.940 65.138 63.200 -0.004 0.000 1.118 3 S HN -0.084 8.154 8.310 -0.002 0.070 0.461 4 G N 0.429 109.227 108.800 -0.003 0.000 4.154 4 G HA2 -0.104 3.854 3.960 -0.004 0.000 0.228 4 G HA3 -0.104 3.855 3.960 -0.003 0.000 0.228 4 G C -1.252 173.646 174.900 -0.003 0.000 2.157 4 G CA -0.150 44.948 45.100 -0.003 0.000 1.088 4 G HN 0.048 8.337 8.290 -0.003 0.000 0.506 5 S N 1.212 116.910 115.700 -0.004 0.000 2.539 5 S HA 0.244 4.713 4.470 -0.002 0.000 0.235 5 S C -0.529 174.068 174.600 -0.005 0.000 1.326 5 S CA -0.210 57.989 58.200 -0.003 0.000 1.183 5 S CB 0.313 63.512 63.200 -0.002 0.000 1.073 5 S HN -0.276 8.032 8.310 -0.004 0.000 0.480 6 S N 4.923 120.619 115.700 -0.006 0.000 2.585 6 S HA 0.126 4.590 4.470 -0.010 0.000 0.277 6 S C 0.181 174.776 174.600 -0.008 0.000 1.241 6 S CA -0.140 58.054 58.200 -0.009 0.000 1.041 6 S CB 1.063 64.255 63.200 -0.013 0.000 0.987 6 S HN 0.054 8.361 8.310 -0.006 0.000 0.512 7 G N 3.915 112.709 108.800 -0.010 0.000 3.444 7 G HA2 0.192 4.150 3.960 -0.004 0.000 0.315 7 G HA3 0.192 4.148 3.960 -0.006 0.000 0.315 7 G C -1.126 173.767 174.900 -0.012 0.000 1.079 7 G CA -0.634 44.461 45.100 -0.008 0.000 1.500 7 G HN 0.345 8.627 8.290 -0.012 0.000 0.518 8 M N 3.133 122.726 119.600 -0.012 0.000 2.201 8 M HA 0.064 4.526 4.480 -0.030 0.000 0.345 8 M C -0.059 176.236 176.300 -0.008 0.000 1.352 8 M CA -0.965 54.323 55.300 -0.019 0.000 1.218 8 M CB -1.027 31.561 32.600 -0.020 0.000 1.512 8 M HN -0.189 8.096 8.290 -0.008 0.000 0.447 9 E N 4.754 124.946 120.200 -0.012 0.000 2.601 9 E HA 0.181 4.544 4.350 0.021 0.000 0.250 9 E C -0.777 175.830 176.600 0.013 0.000 1.099 9 E CA -1.207 55.199 56.400 0.009 0.000 0.968 9 E CB 1.590 31.299 29.700 0.015 0.000 1.290 9 E HN 0.174 8.518 8.360 -0.026 0.000 0.505 10 S N 2.340 118.082 115.700 0.069 0.000 2.611 10 S HA -0.212 4.349 4.470 0.151 0.000 0.317 10 S C -0.802 173.791 174.600 -0.012 0.000 1.208 10 S CA 1.330 59.625 58.200 0.158 0.000 1.217 10 S CB -0.815 62.567 63.200 0.303 0.000 1.085 10 S HN 0.239 8.596 8.310 0.080 0.000 0.529 11 R N 3.311 123.710 120.500 -0.169 0.000 3.029 11 R HA 0.554 4.419 4.340 -0.984 -0.116 0.239 11 R C -0.993 174.950 176.300 -0.595 0.000 1.351 11 R CA -1.795 53.957 56.100 -0.579 0.000 1.052 11 R CB 3.691 33.807 30.300 -0.306 0.000 1.354 11 R HN -0.419 7.837 8.270 -0.023 0.000 0.499 12 C N -0.229 118.747 119.300 -0.541 0.000 2.401 12 C HA 0.057 4.761 4.460 0.209 -0.118 0.365 12 C C 0.166 175.101 174.990 -0.093 0.000 1.250 12 C CA -0.843 58.109 59.018 -0.109 0.000 2.131 12 C CB 1.155 28.904 27.740 0.014 0.000 2.445 12 C HN 0.156 8.057 8.230 -0.538 0.007 0.550 13 Y N 7.713 127.796 120.300 -0.362 0.000 2.596 13 Y HA -0.004 4.426 4.550 -0.200 0.000 0.316 13 Y C -1.308 174.604 175.900 0.020 0.000 1.156 13 Y CA 0.233 58.100 58.100 -0.388 0.000 1.300 13 Y CB -0.337 37.639 38.460 -0.806 0.000 1.130 13 Y HN 0.688 8.649 8.280 -0.370 0.097 0.518 14 G N -3.389 105.567 108.800 0.259 0.000 2.571 14 G HA2 0.091 4.263 3.960 0.352 0.000 0.204 14 G HA3 0.091 4.353 3.960 0.503 0.000 0.204 14 G C -0.822 174.162 174.900 0.139 0.000 1.315 14 G CA 0.455 45.764 45.100 0.348 0.000 0.593 14 G HN -0.552 7.711 8.290 0.147 0.116 1.002 15 C N -1.443 117.910 119.300 0.089 0.000 3.580 15 C HA 0.460 4.932 4.460 0.020 0.000 0.337 15 C C 0.144 175.110 174.990 -0.040 0.000 1.412 15 C CA -1.972 57.060 59.018 0.024 0.000 1.797 15 C CB 1.807 29.571 27.740 0.039 0.000 2.470 15 C HN -0.589 7.708 8.230 0.112 0.000 0.691 16 A N 0.612 123.383 122.820 -0.082 0.000 2.969 16 A HA -0.368 4.004 4.320 -0.178 -0.158 0.252 16 A C -1.727 175.759 177.584 -0.163 0.000 1.377 16 A CA 0.511 52.464 52.037 -0.140 0.000 0.859 16 A CB -2.008 16.919 19.000 -0.120 0.000 1.077 16 A HN -0.312 7.802 8.150 -0.059 0.000 0.671 17 V N -1.162 118.645 119.914 -0.179 0.000 2.649 17 V HA -0.101 3.934 4.120 -0.141 0.000 0.292 17 V C -0.714 175.148 176.094 -0.386 0.000 1.055 17 V CA -0.353 61.831 62.300 -0.195 0.000 1.023 17 V CB 2.249 34.011 31.823 -0.102 0.000 0.992 17 V HN -0.832 7.246 8.190 -0.141 0.027 0.480 18 K N 7.231 127.472 120.400 -0.266 0.000 2.322 18 K HA -0.025 4.036 4.320 -0.431 0.000 0.283 18 K C -0.332 176.152 176.600 -0.193 0.000 1.042 18 K CA 0.076 56.194 56.287 -0.281 0.000 0.958 18 K CB 0.522 32.958 32.500 -0.106 0.000 0.984 18 K HN -0.006 8.148 8.250 -0.160 0.000 0.473 19 F N 7.542 127.534 119.950 0.070 0.000 2.472 19 F HA 0.097 4.816 4.527 0.106 -0.128 0.364 19 F C 0.321 176.177 175.800 0.094 0.000 1.090 19 F CA -0.471 57.583 58.000 0.090 0.000 1.188 19 F CB -0.281 38.772 39.000 0.088 0.000 1.105 19 F HN -0.282 7.786 8.300 -0.387 0.000 0.536 20 T N 1.070 115.804 114.554 0.301 0.000 2.778 20 T HA 0.173 4.633 4.350 0.183 0.000 0.293 20 T C -0.107 174.693 174.700 0.166 0.000 1.144 20 T CA -2.186 60.053 62.100 0.231 0.000 1.010 20 T CB 2.110 71.153 68.868 0.292 0.000 1.325 20 T HN 0.452 8.785 8.240 0.334 0.108 0.515 21 L N -2.701 118.530 121.223 0.013 0.000 2.064 21 L HA -0.269 4.000 4.340 -0.118 0.000 0.216 21 L C 0.694 177.426 176.870 -0.229 0.000 1.077 21 L CA 2.178 56.889 54.840 -0.216 0.000 0.766 21 L CB -0.788 40.972 42.059 -0.499 0.000 0.890 21 L HN 0.425 8.675 8.230 0.034 0.000 0.435 22 F N -5.262 114.727 119.950 0.066 0.000 2.187 22 F HA -0.165 4.395 4.527 0.054 0.000 0.295 22 F C 0.789 176.641 175.800 0.087 0.000 1.091 22 F CA 1.228 59.266 58.000 0.063 0.000 1.308 22 F CB 0.202 39.230 39.000 0.047 0.000 1.030 22 F HN -0.949 7.404 8.300 0.105 0.010 0.487 23 K N -0.004 120.596 120.400 0.333 0.000 2.300 23 K HA 0.108 4.575 4.320 0.245 0.000 0.264 23 K C -0.982 175.815 176.600 0.328 0.000 1.083 23 K CA -1.707 54.753 56.287 0.289 0.000 0.958 23 K CB -0.282 32.380 32.500 0.269 0.000 1.318 23 K HN -0.776 7.632 8.250 0.388 0.075 0.448 24 K N 4.459 125.023 120.400 0.274 0.000 2.230 24 K HA -0.158 4.259 4.320 0.162 0.000 0.253 24 K C -0.635 176.089 176.600 0.207 0.000 1.008 24 K CA 0.532 56.960 56.287 0.236 0.000 0.910 24 K CB 0.770 33.431 32.500 0.268 0.000 0.994 24 K HN 0.182 8.579 8.250 0.244 0.000 0.495 25 E N 0.244 120.364 120.200 -0.133 0.000 2.175 25 E HA 0.060 3.527 4.350 -1.473 0.000 0.278 25 E C -1.066 175.380 176.600 -0.256 0.000 0.969 25 E CA -1.126 54.804 56.400 -0.784 0.000 0.796 25 E CB 1.493 30.557 29.700 -1.061 0.000 1.104 25 E HN 0.004 8.303 8.360 -0.102 0.000 0.395 26 Y N 5.037 125.101 120.300 -0.394 0.000 2.598 26 Y HA 0.203 4.688 4.550 -0.109 0.000 0.340 26 Y C -0.715 175.166 175.900 -0.030 0.000 1.038 26 Y CA -1.665 56.370 58.100 -0.109 0.000 1.100 26 Y CB 4.399 42.877 38.460 0.030 0.000 1.281 26 Y HN 0.872 9.039 8.280 -0.187 0.000 0.488 27 G N -0.796 108.095 108.800 0.151 0.000 2.524 27 G HA2 0.439 4.661 3.960 0.176 0.000 0.310 27 G HA3 0.439 4.436 3.960 0.061 0.000 0.310 27 G C -2.219 172.801 174.900 0.201 0.000 1.279 27 G CA -1.356 43.832 45.100 0.147 0.000 0.974 27 G HN 0.131 8.484 8.290 0.105 0.000 0.484 28 C N 3.316 122.762 119.300 0.244 0.000 2.347 28 C HA 0.451 5.017 4.460 0.177 0.000 0.366 28 C C 0.874 175.931 174.990 0.112 0.000 1.241 28 C CA -2.193 56.946 59.018 0.202 0.000 2.360 28 C CB 2.593 30.500 27.740 0.279 0.000 2.290 28 C HN 0.356 8.740 8.230 0.256 0.000 0.587 29 K N 1.194 121.643 120.400 0.081 0.000 2.306 29 K HA 0.055 4.401 4.320 0.045 0.000 0.200 29 K C 1.462 178.086 176.600 0.039 0.000 1.083 29 K CA 2.304 58.621 56.287 0.051 0.000 0.959 29 K CB 0.519 33.044 32.500 0.041 0.000 0.994 29 K HN 0.479 8.779 8.250 0.083 0.000 0.492 30 N N 0.172 118.896 118.700 0.039 0.000 2.048 30 N HA -0.161 4.589 4.740 0.017 0.000 0.193 30 N C 2.038 177.564 175.510 0.027 0.000 1.061 30 N CA 3.226 56.291 53.050 0.025 0.000 0.849 30 N CB 0.290 38.786 38.487 0.016 0.000 1.044 30 N HN -0.229 8.178 8.380 0.046 0.000 0.429 31 C N -3.543 115.781 119.300 0.041 0.000 2.450 31 C HA 0.117 4.582 4.460 0.010 0.000 0.279 31 C C 1.063 176.060 174.990 0.012 0.000 1.335 31 C CA 0.197 59.232 59.018 0.028 0.000 1.749 31 C CB -0.399 27.374 27.740 0.054 0.000 1.963 31 C HN -0.611 7.650 8.230 0.053 0.000 0.501 32 G N 1.381 110.211 108.800 0.050 0.000 2.248 32 G HA2 -0.404 3.801 3.960 0.055 0.000 0.263 32 G HA3 -0.404 3.561 3.960 0.008 0.000 0.263 32 G C -0.588 174.308 174.900 -0.007 0.000 1.082 32 G CA 0.272 45.390 45.100 0.031 0.000 0.863 32 G HN 0.218 8.542 8.290 0.086 0.018 0.495 33 R N -1.867 118.649 120.500 0.026 0.000 2.923 33 R HA 0.200 4.429 4.340 -0.185 0.000 0.252 33 R C -2.141 174.103 176.300 -0.095 0.000 1.130 33 R CA -1.894 54.108 56.100 -0.164 0.000 1.043 33 R CB 2.510 32.494 30.300 -0.527 0.000 1.205 33 R HN -0.762 7.613 8.270 0.174 0.000 0.495 34 A N -0.413 122.288 122.820 -0.198 0.000 2.320 34 A HA 0.646 5.157 4.320 0.055 -0.158 0.287 34 A C -1.201 176.287 177.584 -0.159 0.000 1.181 34 A CA -0.696 51.324 52.037 -0.028 0.000 0.831 34 A CB 1.054 20.150 19.000 0.159 0.000 1.102 34 A HN 0.327 8.350 8.150 -0.212 0.000 0.513 35 F N 1.200 121.353 119.950 0.337 0.000 2.629 35 F HA 0.411 5.206 4.527 0.447 0.000 0.316 35 F C -1.373 174.671 175.800 0.406 0.000 1.081 35 F CA -1.721 56.508 58.000 0.380 0.000 0.954 35 F CB 5.251 44.396 39.000 0.242 0.000 1.337 35 F HN 0.556 8.939 8.300 0.333 0.117 0.474 36 C N -1.226 118.437 119.300 0.604 0.000 2.365 36 C HA 0.647 5.404 4.460 0.495 0.000 0.351 36 C C 1.501 176.463 174.990 -0.047 0.000 1.240 36 C CA -3.145 56.119 59.018 0.411 0.000 2.062 36 C CB 2.361 30.342 27.740 0.402 0.000 2.387 36 C HN 0.254 8.839 8.230 0.591 0.000 0.537 37 N N 5.556 123.949 118.700 -0.511 0.000 2.165 37 N HA -0.482 3.174 4.740 -1.806 0.000 0.198 37 N C 0.869 176.148 175.510 -0.386 0.000 0.999 37 N CA 3.213 55.684 53.050 -0.966 0.000 0.893 37 N CB -0.456 37.620 38.487 -0.684 0.000 1.025 37 N HN 0.441 8.624 8.380 -0.327 0.000 0.456 38 G N -1.661 107.047 108.800 -0.153 0.000 2.421 38 G HA2 -0.261 3.633 3.960 -0.110 0.000 0.216 38 G HA3 -0.261 3.691 3.960 -0.013 0.000 0.216 38 G C 0.318 175.206 174.900 -0.019 0.000 1.171 38 G CA 1.196 46.253 45.100 -0.071 0.000 0.775 38 G HN 0.181 8.390 8.290 -0.087 0.029 0.543 39 C N -0.502 118.844 119.300 0.077 0.000 2.486 39 C HA -0.173 4.417 4.460 0.217 0.000 0.279 39 C C 1.015 176.092 174.990 0.145 0.000 1.302 39 C CA 1.063 60.182 59.018 0.170 0.000 1.720 39 C CB -0.885 27.019 27.740 0.273 0.000 2.030 39 C HN 0.080 8.284 8.230 0.099 0.085 0.490 40 L N 1.286 122.539 121.223 0.050 0.000 2.727 40 L HA 0.109 4.478 4.340 0.049 0.000 0.237 40 L C -1.499 175.327 176.870 -0.073 0.000 1.370 40 L CA -1.281 53.578 54.840 0.032 0.000 1.248 40 L CB -1.944 40.200 42.059 0.142 0.000 1.556 40 L HN 0.220 8.360 8.230 0.047 0.118 0.420 41 S N 0.632 116.221 115.700 -0.185 0.000 2.711 41 S HA 0.158 4.462 4.470 -0.277 0.000 0.247 41 S C -0.515 173.615 174.600 -0.784 0.000 1.079 41 S CA -0.312 57.598 58.200 -0.483 0.000 1.050 41 S CB 0.250 63.090 63.200 -0.600 0.000 0.885 41 S HN -0.105 8.107 8.310 -0.033 0.077 0.498 42 F N 0.139 120.027 119.950 -0.103 0.000 2.603 42 F HA 0.274 4.741 4.527 -0.100 0.000 0.317 42 F C -1.623 174.200 175.800 0.039 0.000 1.066 42 F CA -1.367 56.579 58.000 -0.090 0.000 0.941 42 F CB 4.210 43.051 39.000 -0.264 0.000 1.291 42 F HN -0.738 7.566 8.300 0.121 0.069 0.472 43 S N 0.151 116.038 115.700 0.313 0.000 2.538 43 S HA 0.693 5.457 4.470 0.165 -0.195 0.288 43 S C -1.170 173.546 174.600 0.194 0.000 1.108 43 S CA -1.095 57.224 58.200 0.200 0.000 0.971 43 S CB 2.131 65.401 63.200 0.116 0.000 1.041 43 S HN 0.344 8.894 8.310 0.400 0.000 0.483 44 A N 3.180 126.062 122.820 0.103 0.000 2.589 44 A HA 0.402 4.730 4.320 0.013 0.000 0.296 44 A C -2.367 175.223 177.584 0.012 0.000 1.062 44 A CA -1.209 50.844 52.037 0.026 0.000 0.686 44 A CB 3.089 22.066 19.000 -0.039 0.000 1.282 44 A HN 0.502 8.709 8.150 0.094 0.000 0.404 45 L N 0.956 122.174 121.223 -0.008 0.000 2.584 45 L HA -0.104 4.369 4.340 0.003 -0.131 0.272 45 L C -0.360 176.505 176.870 -0.008 0.000 1.195 45 L CA 1.245 56.081 54.840 -0.006 0.000 0.920 45 L CB -0.526 41.524 42.059 -0.015 0.000 1.173 45 L HN 0.257 8.475 8.230 -0.020 0.000 0.489 46 V N 5.572 125.487 119.914 0.001 0.000 2.370 46 V HA 0.427 4.545 4.120 -0.003 0.000 0.279 46 V C -0.741 175.352 176.094 -0.002 0.000 1.029 46 V CA -2.957 59.344 62.300 0.002 0.000 0.870 46 V CB 2.010 33.840 31.823 0.012 0.000 0.984 46 V HN 0.047 8.192 8.190 0.006 0.049 0.451 47 P HA -0.001 4.413 4.420 -0.010 0.000 0.239 47 P C -0.474 176.824 177.300 -0.003 0.000 1.184 47 P CA 1.337 64.432 63.100 -0.008 0.000 0.760 47 P CB -0.096 31.597 31.700 -0.012 0.000 0.884 48 R N -2.911 117.590 120.500 0.001 0.000 2.175 48 R HA 0.062 4.404 4.340 0.003 0.000 0.202 48 R C 0.015 176.318 176.300 0.005 0.000 1.018 48 R CA 1.201 57.303 56.100 0.004 0.000 1.029 48 R CB 0.031 30.335 30.300 0.007 0.000 0.959 48 R HN -0.077 8.088 8.270 0.003 0.107 0.480 49 A N -1.505 121.319 122.820 0.006 0.000 2.532 49 A HA 0.193 4.516 4.320 0.005 0.000 0.273 49 A C -0.405 177.181 177.584 0.003 0.000 1.342 49 A CA -0.002 52.039 52.037 0.006 0.000 0.929 49 A CB -0.239 18.767 19.000 0.009 0.000 1.051 49 A HN -0.410 7.744 8.150 0.006 0.000 0.521 50 G N -0.987 107.813 108.800 0.001 0.000 2.137 50 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.237 50 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.237 50 G C -0.008 174.890 174.900 -0.003 0.000 1.002 50 G CA -0.316 44.783 45.100 -0.001 0.000 0.702 50 G HN -0.031 8.155 8.290 0.001 0.104 0.515 51 N N -2.008 116.690 118.700 -0.003 0.000 2.771 51 N HA -0.398 4.350 4.740 -0.007 -0.012 0.249 51 N C -2.078 173.431 175.510 -0.002 0.000 1.069 51 N CA 1.163 54.210 53.050 -0.005 0.000 0.688 51 N CB -0.105 38.376 38.487 -0.010 0.000 0.928 51 N HN 0.281 8.632 8.380 -0.002 0.028 0.551 52 T N -4.718 109.838 114.554 0.003 0.000 2.856 52 T HA 0.190 4.543 4.350 0.004 0.000 0.283 52 T C -0.816 173.891 174.700 0.012 0.000 1.008 52 T CA -1.788 60.316 62.100 0.006 0.000 0.997 52 T CB 2.731 71.603 68.868 0.007 0.000 0.992 52 T HN -0.738 7.504 8.240 0.004 0.000 0.454 53 Q N 3.656 123.465 119.800 0.015 0.000 2.465 53 Q HA -0.207 4.265 4.340 0.024 -0.117 0.237 53 Q C -0.877 175.143 176.000 0.034 0.000 1.288 53 Q CA 0.538 56.356 55.803 0.025 0.000 0.888 53 Q CB -0.784 27.970 28.738 0.026 0.000 1.570 53 Q HN 0.345 8.622 8.270 0.012 0.000 0.532 54 Q N 4.012 123.835 119.800 0.039 0.000 2.215 54 Q HA 0.141 4.505 4.340 0.041 0.000 0.256 54 Q C -0.486 175.555 176.000 0.069 0.000 0.972 54 Q CA -2.100 53.730 55.803 0.046 0.000 0.889 54 Q CB 2.632 31.393 28.738 0.038 0.000 1.281 54 Q HN -0.213 8.062 8.270 0.034 0.015 0.456 55 K N 2.707 123.154 120.400 0.077 0.000 2.351 55 K HA 0.091 4.654 4.320 0.110 -0.177 0.287 55 K C -0.237 176.431 176.600 0.113 0.000 1.068 55 K CA 0.235 56.585 56.287 0.105 0.000 0.998 55 K CB -1.236 31.337 32.500 0.122 0.000 0.968 55 K HN 0.306 8.596 8.250 0.066 0.000 0.464 56 V N -1.110 118.877 119.914 0.121 0.000 3.019 56 V HA 0.507 4.666 4.120 0.066 0.000 0.317 56 V C -0.766 175.345 176.094 0.028 0.000 1.094 56 V CA -3.982 58.363 62.300 0.074 0.000 1.000 56 V CB 2.914 34.772 31.823 0.059 0.000 1.060 56 V HN 0.493 8.665 8.190 0.155 0.111 0.443 57 C N -3.302 115.869 119.300 -0.215 0.000 2.604 57 C HA 0.322 4.704 4.460 -0.338 -0.124 0.396 57 C C 1.529 176.275 174.990 -0.407 0.000 1.282 57 C CA -1.633 57.059 59.018 -0.544 0.000 2.292 57 C CB 0.262 26.921 27.740 -1.801 0.000 2.633 57 C HN -0.126 7.979 8.230 -0.208 0.000 0.620 58 K N 3.107 123.187 120.400 -0.533 0.000 2.023 58 K HA -0.599 2.400 4.320 -2.203 0.000 0.227 58 K C 1.879 178.173 176.600 -0.510 0.000 1.054 58 K CA 3.798 59.468 56.287 -1.029 0.000 0.977 58 K CB -0.535 31.533 32.500 -0.720 0.000 0.733 58 K HN -0.070 7.990 8.250 -0.316 0.000 0.451 59 Q N -2.656 116.963 119.800 -0.303 0.000 1.954 59 Q HA -0.395 3.874 4.340 -0.119 0.000 0.215 59 Q C 2.211 178.144 176.000 -0.113 0.000 1.026 59 Q CA 3.480 59.198 55.803 -0.143 0.000 0.881 59 Q CB -0.330 28.386 28.738 -0.038 0.000 0.977 59 Q HN 0.218 8.310 8.270 -0.297 0.000 0.416 60 C N -0.471 118.768 119.300 -0.102 0.000 2.363 60 C HA -0.391 4.046 4.460 -0.039 0.000 0.274 60 C C 2.052 177.010 174.990 -0.054 0.000 1.183 60 C CA 4.395 63.378 59.018 -0.058 0.000 1.771 60 C CB -2.166 25.548 27.740 -0.043 0.000 2.059 60 C HN -0.097 8.055 8.230 -0.131 0.000 0.455 61 H N -0.473 118.495 119.070 -0.170 0.000 2.431 61 H HA -0.408 4.111 4.556 -0.063 0.000 0.297 61 H C 1.410 176.657 175.328 -0.135 0.000 1.115 61 H CA 3.648 59.613 56.048 -0.139 0.000 1.277 61 H CB -0.464 29.177 29.762 -0.202 0.000 1.372 61 H HN 0.432 8.690 8.280 -0.037 0.000 0.516 62 T N -0.473 114.044 114.554 -0.061 0.000 2.939 62 T HA -0.024 4.246 4.350 -0.134 0.000 0.254 62 T C 1.535 176.177 174.700 -0.097 0.000 1.041 62 T CA 3.175 65.227 62.100 -0.079 0.000 1.142 62 T CB 0.974 69.822 68.868 -0.032 0.000 0.874 62 T HN -0.181 7.879 8.240 -0.044 0.154 0.452 63 I N 2.113 122.638 120.570 -0.074 0.000 2.286 63 I HA -0.506 3.636 4.170 -0.046 0.000 0.248 63 I C 1.743 177.821 176.117 -0.066 0.000 1.115 63 I CA 4.299 65.566 61.300 -0.055 0.000 1.392 63 I CB -0.444 37.535 38.000 -0.035 0.000 1.065 63 I HN 0.426 8.405 8.210 -0.070 0.189 0.418 64 L N -4.888 116.283 121.223 -0.087 0.000 2.395 64 L HA -0.168 4.134 4.340 -0.062 0.000 0.218 64 L C 0.946 177.751 176.870 -0.108 0.000 1.130 64 L CA 1.869 56.657 54.840 -0.086 0.000 0.826 64 L CB -0.169 41.839 42.059 -0.084 0.000 0.941 64 L HN 0.422 8.478 8.230 -0.097 0.116 0.451 65 T N -6.688 107.777 114.554 -0.148 0.000 3.014 65 T HA -0.015 4.263 4.350 -0.121 0.000 0.250 65 T C 0.660 175.306 174.700 -0.090 0.000 1.060 65 T CA 1.118 63.132 62.100 -0.143 0.000 1.040 65 T CB 0.508 69.239 68.868 -0.229 0.000 0.971 65 T HN -0.801 7.168 8.240 -0.165 0.172 0.497 66 R N 1.748 122.202 120.500 -0.076 0.000 2.100 66 R HA 0.037 4.350 4.340 -0.045 0.000 0.220 66 R C 1.240 177.515 176.300 -0.041 0.000 1.091 66 R CA 0.442 56.512 56.100 -0.050 0.000 0.986 66 R CB 0.366 30.641 30.300 -0.042 0.000 0.888 66 R HN 0.197 8.220 8.270 -0.086 0.196 0.444 67 G N 3.276 112.050 108.800 -0.043 0.000 2.438 67 G HA2 -0.393 3.545 3.960 -0.037 0.000 0.272 67 G HA3 -0.393 3.546 3.960 -0.035 0.000 0.272 67 G C -0.109 174.773 174.900 -0.029 0.000 0.991 67 G CA -0.060 45.019 45.100 -0.036 0.000 1.348 67 G HN -0.520 7.740 8.290 -0.051 0.000 0.483 68 S N 1.673 117.357 115.700 -0.026 0.000 2.537 68 S HA -0.175 4.284 4.470 -0.020 0.000 0.280 68 S C 0.285 174.872 174.600 -0.022 0.000 1.335 68 S CA 0.580 58.767 58.200 -0.021 0.000 1.025 68 S CB 0.749 63.938 63.200 -0.018 0.000 0.836 68 S HN 0.355 8.648 8.310 -0.028 0.000 0.523 69 S N 2.200 117.888 115.700 -0.019 0.000 2.668 69 S HA 0.363 4.820 4.470 -0.022 0.000 0.244 69 S C -1.309 173.279 174.600 -0.020 0.000 1.140 69 S CA 0.182 58.370 58.200 -0.020 0.000 1.134 69 S CB -0.045 63.145 63.200 -0.018 0.000 0.954 69 S HN 0.288 8.588 8.310 -0.017 0.000 0.490 70 D N 1.134 121.522 120.400 -0.021 0.000 2.614 70 D HA 0.293 4.920 4.640 -0.022 0.000 0.264 70 D C -1.280 175.004 176.300 -0.028 0.000 1.092 70 D CA -0.711 53.276 54.000 -0.022 0.000 1.071 70 D CB 1.929 42.719 40.800 -0.016 0.000 1.443 70 D HN -0.371 7.986 8.370 -0.021 0.000 0.528 71 N N -0.928 117.753 118.700 -0.031 0.000 2.571 71 N HA 0.049 4.764 4.740 -0.042 0.000 0.298 71 N C -1.300 174.189 175.510 -0.035 0.000 1.671 71 N CA -0.550 52.475 53.050 -0.042 0.000 0.900 71 N CB 0.082 38.533 38.487 -0.059 0.000 1.365 71 N HN -0.048 8.316 8.380 -0.027 0.000 0.493 72 A N 1.403 124.210 122.820 -0.021 0.000 2.650 72 A HA 0.324 4.637 4.320 -0.012 0.000 0.320 72 A C -0.797 176.786 177.584 -0.003 0.000 1.466 72 A CA 0.017 52.048 52.037 -0.010 0.000 1.099 72 A CB -1.320 17.678 19.000 -0.004 0.000 1.136 72 A HN 0.052 8.191 8.150 -0.018 0.000 0.532 73 S N 2.246 117.945 115.700 -0.002 0.000 2.656 73 S HA 0.044 4.527 4.470 0.021 0.000 0.265 73 S C -0.989 173.629 174.600 0.030 0.000 1.110 73 S CA -0.464 57.744 58.200 0.014 0.000 0.821 73 S CB 1.070 64.277 63.200 0.012 0.000 1.099 73 S HN -0.229 8.075 8.310 -0.010 0.000 0.471 74 K N -0.123 120.313 120.400 0.060 0.000 2.323 74 K HA -0.150 4.232 4.320 0.103 0.000 0.259 74 K C -0.314 176.375 176.600 0.149 0.000 0.993 74 K CA 0.536 56.889 56.287 0.110 0.000 0.866 74 K CB 0.396 32.972 32.500 0.126 0.000 0.997 74 K HN -0.075 8.208 8.250 0.055 0.000 0.524 75 W N 0.984 122.292 121.300 0.014 0.000 2.550 75 W HA -0.282 4.388 4.660 0.015 0.000 0.339 75 W C -0.652 175.880 176.519 0.022 0.000 1.174 75 W CA 1.471 58.827 57.345 0.017 0.000 1.243 75 W CB 0.007 29.477 29.460 0.016 0.000 1.172 75 W HN 0.181 8.558 8.180 0.328 0.000 0.566 76 S N 8.352 123.668 115.700 -0.639 0.000 2.565 76 S HA 0.231 4.531 4.470 -0.284 0.000 0.290 76 S C -1.821 172.051 174.600 -1.215 0.000 1.150 76 S CA -2.980 54.855 58.200 -0.607 0.000 1.058 76 S CB 2.298 65.297 63.200 -0.334 0.000 1.032 76 S HN -0.304 7.583 8.310 -0.704 0.000 0.510 77 P HA 0.127 4.176 4.420 -0.617 0.000 0.273 77 P C -2.016 175.128 177.300 -0.260 0.000 1.250 77 P CA -1.255 61.602 63.100 -0.406 0.000 0.793 77 P CB -0.541 31.237 31.700 0.130 0.000 1.011 78 P HA 0.046 4.405 4.420 -0.101 0.000 0.271 78 P C 0.396 177.694 177.300 -0.005 0.000 1.220 78 P CA -0.344 62.723 63.100 -0.055 0.000 0.768 78 P CB 0.453 32.148 31.700 -0.009 0.000 0.848 79 Q N 0.625 120.409 119.800 -0.026 0.000 2.207 79 Q HA -0.461 3.980 4.340 -0.010 -0.107 0.215 79 Q C -0.400 175.620 176.000 0.034 0.000 1.006 79 Q CA 2.213 58.013 55.803 -0.004 0.000 0.903 79 Q CB -0.262 28.467 28.738 -0.015 0.000 0.947 79 Q HN 0.305 8.543 8.270 -0.053 0.000 0.414 80 N N -0.466 118.255 118.700 0.035 0.000 2.558 80 N HA 0.082 4.859 4.740 0.062 0.000 0.233 80 N C -1.483 174.076 175.510 0.082 0.000 1.038 80 N CA -0.772 52.309 53.050 0.052 0.000 0.934 80 N CB -0.658 37.843 38.487 0.022 0.000 1.175 80 N HN -0.166 8.206 8.380 0.015 0.017 0.512 81 Y N 6.542 126.844 120.300 0.003 0.000 2.333 81 Y HA 0.005 4.570 4.550 0.025 0.000 0.287 81 Y C -0.751 175.159 175.900 0.016 0.000 1.149 81 Y CA 1.457 59.567 58.100 0.016 0.000 1.193 81 Y CB 1.533 40.002 38.460 0.016 0.000 1.175 81 Y HN 0.084 8.492 8.280 0.213 0.000 0.518 82 K N -0.257 120.360 120.400 0.362 0.000 2.316 82 K HA 0.298 4.726 4.320 0.180 0.000 0.251 82 K C -0.489 176.178 176.600 0.112 0.000 0.934 82 K CA -1.147 55.277 56.287 0.228 0.000 0.802 82 K CB 1.679 34.324 32.500 0.243 0.000 1.171 82 K HN -0.661 7.782 8.250 0.321 0.000 0.426 83 S N 3.320 119.064 115.700 0.073 0.000 2.973 83 S HA -0.200 4.293 4.470 0.039 0.000 0.357 83 S C 0.025 174.648 174.600 0.039 0.000 1.159 83 S CA 1.315 59.542 58.200 0.045 0.000 1.423 83 S CB -0.290 62.930 63.200 0.033 0.000 1.115 83 S HN 0.383 8.736 8.310 0.072 0.000 0.563 84 G N 3.973 112.793 108.800 0.035 0.000 2.321 84 G HA2 0.042 4.013 3.960 0.018 0.000 0.296 84 G HA3 0.042 4.017 3.960 0.024 0.000 0.296 84 G C -3.100 171.812 174.900 0.019 0.000 1.287 84 G CA 0.163 45.278 45.100 0.024 0.000 0.846 84 G HN -0.778 7.534 8.290 0.036 0.000 0.508 85 P HA -0.052 4.372 4.420 0.006 0.000 0.239 85 P C -0.133 177.171 177.300 0.006 0.000 1.184 85 P CA 0.024 63.128 63.100 0.006 0.000 0.760 85 P CB 0.154 31.854 31.700 0.000 0.000 0.884 86 S N 0.945 116.653 115.700 0.013 0.000 3.298 86 S HA -0.299 4.171 4.470 -0.000 0.000 0.389 86 S C -0.122 174.483 174.600 0.009 0.000 1.186 86 S CA 1.335 59.544 58.200 0.014 0.000 1.034 86 S CB 0.417 63.644 63.200 0.046 0.000 0.735 86 S HN 0.047 8.250 8.310 0.019 0.118 0.510 87 S N 3.998 119.695 115.700 -0.004 0.000 2.655 87 S HA 0.104 4.570 4.470 -0.006 0.000 0.265 87 S C 1.261 175.854 174.600 -0.012 0.000 1.240 87 S CA -0.613 57.581 58.200 -0.009 0.000 0.986 87 S CB 1.066 64.257 63.200 -0.015 0.000 0.985 87 S HN -0.321 7.983 8.310 -0.010 0.000 0.562 88 G N 0.000 108.789 108.800 -0.019 0.000 5.446 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.940 3.960 -0.033 0.000 0.244 88 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 88 G HN 0.000 8.279 8.290 -0.018 0.000 0.925