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 1zcp_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKIIHLTDDS FDTDVLKADG AILVDFWAEW CACAKMIAPI LDEIADEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRGIPTLLLF KNGEVAATKV GALSKGQLKE DATA SEQUENCE FLDANL 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 2 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 2 D C 0.000 176.298 176.300 -0.004 0.000 2.045 2 D CA 0.000 54.004 54.000 0.007 0.000 0.868 2 D CB 0.000 40.807 40.800 0.011 0.000 0.688 3 K N -0.217 120.172 120.400 -0.018 0.000 2.354 3 K HA 0.370 4.691 4.320 0.002 0.000 0.194 3 K C 0.689 177.258 176.600 -0.050 0.000 1.045 3 K CA -0.071 56.201 56.287 -0.025 0.000 1.026 3 K CB 1.164 33.653 32.500 -0.018 0.000 0.866 3 K HN 0.465 8.715 8.250 -0.000 0.000 0.530 4 I N 2.477 123.000 120.570 -0.079 0.000 2.471 4 I HA 0.018 4.190 4.170 0.002 0.000 0.286 4 I C -0.070 175.926 176.117 -0.202 0.000 1.079 4 I CA -0.482 60.726 61.300 -0.153 0.000 1.398 4 I CB 0.476 38.352 38.000 -0.207 0.000 1.403 4 I HN -0.105 8.105 8.210 -0.000 0.000 0.530 5 I N 6.522 126.975 120.570 -0.196 0.000 2.428 5 I HA 0.140 4.312 4.170 0.002 0.000 0.289 5 I C 0.372 176.336 176.117 -0.254 0.000 1.019 5 I CA -0.040 61.166 61.300 -0.157 0.000 1.351 5 I CB 0.321 38.263 38.000 -0.096 0.000 1.412 5 I HN 0.377 8.587 8.210 -0.000 0.000 0.513 6 H N 7.051 126.127 119.070 0.009 0.000 2.556 6 H HA 0.442 4.999 4.556 0.002 0.000 0.310 6 H C -0.400 174.949 175.328 0.036 0.000 1.057 6 H CA -0.425 55.646 56.048 0.039 0.000 1.264 6 H CB 0.879 30.675 29.762 0.056 0.000 1.404 6 H HN 0.370 8.650 8.280 -0.000 0.000 0.462 7 L N 2.419 123.716 121.223 0.123 0.000 2.416 7 L HA 0.377 4.718 4.340 0.002 0.000 0.262 7 L C 1.029 177.978 176.870 0.131 0.000 1.093 7 L CA -0.584 54.322 54.840 0.109 0.000 0.801 7 L CB 1.316 43.446 42.059 0.119 0.000 1.191 7 L HN 0.596 8.826 8.230 -0.000 0.000 0.459 8 T N -4.484 110.146 114.554 0.127 0.000 2.916 8 T HA 0.261 4.612 4.350 0.002 0.000 0.292 8 T C 0.309 175.089 174.700 0.132 0.000 1.064 8 T CA -0.773 61.389 62.100 0.103 0.000 1.011 8 T CB 1.797 70.711 68.868 0.077 0.000 1.152 8 T HN 0.421 8.661 8.240 -0.000 0.000 0.510 9 D N 0.625 121.081 120.400 0.093 0.000 2.182 9 D HA -0.022 4.619 4.640 0.002 0.000 0.201 9 D C 2.171 178.546 176.300 0.126 0.000 0.986 9 D CA 2.010 56.064 54.000 0.091 0.000 0.847 9 D CB -0.555 40.274 40.800 0.048 0.000 0.942 9 D HN 0.890 9.260 8.370 -0.000 0.000 0.467 10 D N -0.327 120.133 120.400 0.101 0.000 2.162 10 D HA -0.079 4.562 4.640 0.002 0.000 0.203 10 D C 1.962 178.323 176.300 0.101 0.000 0.967 10 D CA 1.370 55.424 54.000 0.090 0.000 0.840 10 D CB -0.498 40.337 40.800 0.059 0.000 0.972 10 D HN 0.299 8.669 8.370 -0.000 0.000 0.482 11 S N -1.627 114.135 115.700 0.103 0.000 2.593 11 S HA 0.143 4.615 4.470 0.002 0.000 0.217 11 S C 1.582 176.225 174.600 0.070 0.000 0.966 11 S CA 0.043 58.284 58.200 0.069 0.000 0.914 11 S CB -0.506 62.721 63.200 0.046 0.000 0.776 11 S HN 0.449 8.759 8.310 -0.000 0.000 0.523 12 F N 3.157 123.106 119.950 -0.002 0.000 2.216 12 F HA -0.054 4.474 4.527 0.002 0.000 0.300 12 F C 1.539 177.318 175.800 -0.036 0.000 1.085 12 F CA 1.487 59.477 58.000 -0.016 0.000 1.326 12 F CB -0.235 38.790 39.000 0.041 0.000 1.027 12 F HN 0.146 8.446 8.300 -0.000 0.000 0.497 13 D N -0.526 119.942 120.400 0.115 0.000 2.078 13 D HA -0.189 4.452 4.640 0.002 0.000 0.193 13 D C 2.467 178.718 176.300 -0.081 0.000 0.990 13 D CA 2.498 56.520 54.000 0.037 0.000 0.827 13 D CB -1.133 39.705 40.800 0.064 0.000 0.975 13 D HN 0.380 8.750 8.370 -0.000 0.000 0.451 14 T N -1.330 113.186 114.554 -0.062 0.000 2.896 14 T HA -0.081 4.271 4.350 0.002 0.000 0.263 14 T C 1.428 176.050 174.700 -0.130 0.000 1.050 14 T CA 0.939 62.992 62.100 -0.079 0.000 1.140 14 T CB -0.197 68.647 68.868 -0.039 0.000 0.877 14 T HN -0.079 8.161 8.240 -0.000 0.000 0.457 15 D N 0.797 121.098 120.400 -0.165 0.000 2.224 15 D HA 0.048 4.690 4.640 0.002 0.000 0.205 15 D C 2.007 178.124 176.300 -0.305 0.000 0.965 15 D CA 0.759 54.643 54.000 -0.193 0.000 0.852 15 D CB 0.280 40.981 40.800 -0.165 0.000 0.947 15 D HN 0.409 8.779 8.370 -0.000 0.000 0.494 16 V N 0.219 119.838 119.914 -0.493 0.000 3.240 16 V HA 0.019 4.141 4.120 0.002 0.000 0.218 16 V C 2.524 178.287 176.094 -0.551 0.000 1.190 16 V CA -0.090 61.800 62.300 -0.684 0.000 1.280 16 V CB -0.436 30.572 31.823 -1.358 0.000 1.244 16 V HN 0.003 8.193 8.190 -0.000 0.000 0.512 17 L N 0.216 121.119 121.223 -0.533 0.000 2.051 17 L HA -0.186 4.155 4.340 0.002 0.000 0.214 17 L C 1.522 178.318 176.870 -0.122 0.000 1.076 17 L CA 1.811 56.503 54.840 -0.247 0.000 0.758 17 L CB -0.520 41.494 42.059 -0.075 0.000 0.890 17 L HN 0.337 8.567 8.230 -0.000 0.000 0.433 18 K N -0.138 120.191 120.400 -0.118 0.000 2.981 18 K HA 0.407 4.729 4.320 0.002 0.000 0.213 18 K C -0.402 176.154 176.600 -0.073 0.000 1.154 18 K CA -0.286 55.962 56.287 -0.066 0.000 1.111 18 K CB 0.819 33.294 32.500 -0.041 0.000 0.975 18 K HN 0.104 8.354 8.250 -0.000 0.000 0.462 19 A N 0.720 123.483 122.820 -0.095 0.000 2.343 19 A HA 0.526 4.847 4.320 0.002 0.000 0.316 19 A C -0.581 176.972 177.584 -0.052 0.000 1.104 19 A CA -0.584 51.405 52.037 -0.080 0.000 0.768 19 A CB 0.706 19.637 19.000 -0.115 0.000 1.213 19 A HN 0.396 8.546 8.150 -0.000 0.000 0.456 20 D N 0.533 120.914 120.400 -0.032 0.000 2.302 20 D HA 0.668 5.309 4.640 0.002 0.000 0.248 20 D C 0.683 176.974 176.300 -0.014 0.000 1.094 20 D CA 0.668 54.659 54.000 -0.015 0.000 0.897 20 D CB 1.061 41.855 40.800 -0.010 0.000 1.200 20 D HN 2.272 10.642 8.370 -0.000 0.000 0.429 21 G N -1.078 107.721 108.800 -0.002 0.000 2.462 21 G HA2 0.514 4.475 3.960 0.002 0.000 0.685 21 G HA3 0.514 4.475 3.960 0.002 0.000 0.685 21 G C -0.167 174.740 174.900 0.012 0.000 1.295 21 G CA -0.069 45.032 45.100 0.002 0.000 0.941 21 G HN 1.850 10.140 8.290 -0.000 0.000 0.554 22 A N -0.344 122.484 122.820 0.014 0.000 2.290 22 A HA 0.817 5.139 4.320 0.002 0.000 0.310 22 A C 0.138 177.734 177.584 0.021 0.000 1.202 22 A CA -0.323 51.730 52.037 0.025 0.000 0.837 22 A CB 0.320 19.327 19.000 0.012 0.000 1.139 22 A HN 1.243 9.393 8.150 -0.000 0.000 0.509 23 I N 2.980 123.582 120.570 0.053 0.000 2.468 23 I HA 0.227 4.399 4.170 0.002 0.000 0.285 23 I C -1.008 175.167 176.117 0.097 0.000 1.039 23 I CA -0.663 60.660 61.300 0.038 0.000 1.074 23 I CB 1.854 39.840 38.000 -0.022 0.000 1.228 23 I HN 0.550 8.760 8.210 -0.000 0.000 0.436 24 L N 8.321 129.572 121.223 0.047 0.000 2.260 24 L HA 0.453 4.794 4.340 0.002 0.000 0.289 24 L C -0.610 176.305 176.870 0.075 0.000 1.057 24 L CA -0.069 54.815 54.840 0.074 0.000 0.811 24 L CB 1.172 43.243 42.059 0.020 0.000 1.184 24 L HN 0.343 8.573 8.230 -0.000 0.000 0.429 25 V N 4.690 124.698 119.914 0.157 0.000 2.347 25 V HA 0.293 4.414 4.120 0.002 0.000 0.280 25 V C -0.477 175.677 176.094 0.100 0.000 1.021 25 V CA -0.649 61.717 62.300 0.109 0.000 0.847 25 V CB 1.410 33.376 31.823 0.238 0.000 0.990 25 V HN 0.719 8.909 8.190 -0.000 0.000 0.444 26 D N 4.416 124.817 120.400 0.001 0.000 2.359 26 D HA 0.331 4.973 4.640 0.002 0.000 0.230 26 D C -0.816 175.540 176.300 0.093 0.000 1.118 26 D CA -0.174 53.868 54.000 0.069 0.000 0.844 26 D CB 0.562 41.356 40.800 -0.010 0.000 1.059 26 D HN 0.275 8.645 8.370 -0.000 0.000 0.493 27 F N 5.453 125.520 119.950 0.195 0.000 2.391 27 F HA 0.414 4.942 4.527 0.002 0.000 0.359 27 F C 0.223 176.141 175.800 0.197 0.000 1.122 27 F CA -0.546 57.559 58.000 0.175 0.000 1.120 27 F CB 0.565 39.611 39.000 0.076 0.000 1.142 27 F HN 0.344 8.644 8.300 -0.000 0.000 0.483 28 W N 2.323 123.636 121.300 0.022 0.000 3.179 28 W HA 0.908 5.569 4.660 0.003 0.000 0.372 28 W C -1.848 174.563 176.519 -0.179 0.000 1.137 28 W CA -1.900 55.385 57.345 -0.099 0.000 1.100 28 W CB 1.203 30.601 29.460 -0.103 0.000 1.503 28 W HN 0.653 8.833 8.180 -0.000 0.000 0.601 29 A N -0.025 122.520 122.820 -0.459 0.000 2.586 29 A HA 0.319 4.640 4.320 0.002 0.000 0.296 29 A C 0.511 177.832 177.584 -0.438 0.000 1.040 29 A CA -0.334 51.217 52.037 -0.811 0.000 0.701 29 A CB 1.048 19.466 19.000 -0.971 0.000 1.277 29 A HN 0.554 8.704 8.150 -0.000 0.000 0.413 30 E N 1.155 121.207 120.200 -0.247 0.000 2.097 30 E HA -0.196 4.155 4.350 0.002 0.000 0.196 30 E C 1.716 178.326 176.600 0.017 0.000 1.000 30 E CA 2.235 58.657 56.400 0.037 0.000 0.804 30 E CB -0.171 29.589 29.700 0.100 0.000 0.740 30 E HN 0.913 9.273 8.360 -0.000 0.000 0.454 31 W N 0.239 121.566 121.300 0.046 0.000 2.538 31 W HA -0.002 4.659 4.660 0.002 0.000 0.254 31 W C 0.781 177.332 176.519 0.053 0.000 1.249 31 W CA -0.157 57.212 57.345 0.039 0.000 1.253 31 W CB -0.923 28.545 29.460 0.013 0.000 1.130 31 W HN -0.027 8.153 8.180 -0.000 0.000 0.618 32 C N 2.505 121.652 119.300 -0.255 0.000 2.225 32 C HA 0.683 5.144 4.460 0.002 0.000 0.323 32 C C 1.991 176.954 174.990 -0.045 0.000 1.164 32 C CA 0.097 59.025 59.018 -0.150 0.000 1.565 32 C CB -0.051 27.419 27.740 -0.451 0.000 2.124 32 C HN 0.380 8.610 8.230 -0.000 0.000 0.461 33 A N 3.517 126.356 122.820 0.032 0.000 1.917 33 A HA -0.170 4.152 4.320 0.002 0.000 0.219 33 A C 2.093 179.683 177.584 0.011 0.000 1.182 33 A CA 2.504 54.560 52.037 0.031 0.000 0.633 33 A CB -0.943 18.083 19.000 0.044 0.000 0.819 33 A HN 0.945 9.095 8.150 -0.000 0.000 0.448 34 C N -1.112 118.192 119.300 0.008 0.000 2.432 34 C HA 0.154 4.615 4.460 0.002 0.000 0.280 34 C C 3.205 178.188 174.990 -0.012 0.000 1.353 34 C CA 0.513 59.531 59.018 -0.002 0.000 1.766 34 C CB -1.369 26.373 27.740 0.004 0.000 1.924 34 C HN 0.701 8.931 8.230 -0.000 0.000 0.509 35 A N 0.735 123.545 122.820 -0.016 0.000 1.968 35 A HA 0.037 4.358 4.320 0.002 0.000 0.217 35 A C 2.288 179.876 177.584 0.007 0.000 1.169 35 A CA 2.054 54.096 52.037 0.009 0.000 0.638 35 A CB -0.495 18.506 19.000 0.002 0.000 0.812 35 A HN 0.572 8.722 8.150 -0.000 0.000 0.446 36 K N 0.177 120.579 120.400 0.002 0.000 2.314 36 K HA 0.180 4.501 4.320 0.002 0.000 0.198 36 K C 1.837 178.398 176.600 -0.066 0.000 1.045 36 K CA 1.176 57.438 56.287 -0.041 0.000 0.988 36 K CB -1.052 31.456 32.500 0.014 0.000 0.783 36 K HN 0.851 9.101 8.250 -0.000 0.000 0.484 37 M N -0.273 119.303 119.600 -0.040 0.000 2.630 37 M HA 0.189 4.671 4.480 0.002 0.000 0.254 37 M C 1.812 178.082 176.300 -0.051 0.000 1.092 37 M CA 1.350 56.627 55.300 -0.038 0.000 1.087 37 M CB -0.505 32.083 32.600 -0.020 0.000 1.453 37 M HN 0.338 8.628 8.290 -0.000 0.000 0.509 38 I N -2.930 117.599 120.570 -0.068 0.000 3.968 38 I HA 0.416 4.587 4.170 0.002 0.000 0.328 38 I C 2.171 178.224 176.117 -0.106 0.000 1.290 38 I CA 0.289 61.546 61.300 -0.072 0.000 1.163 38 I CB -0.223 37.740 38.000 -0.062 0.000 1.024 38 I HN 0.140 8.350 8.210 -0.000 0.000 0.413 39 A N 2.679 125.409 122.820 -0.150 0.000 1.883 39 A HA -0.006 4.315 4.320 0.002 0.000 0.217 39 A C 0.238 177.740 177.584 -0.136 0.000 1.186 39 A CA 1.804 53.720 52.037 -0.202 0.000 0.624 39 A CB -1.925 16.907 19.000 -0.280 0.000 0.822 39 A HN 0.377 8.527 8.150 -0.000 0.000 0.444 40 P HA -0.183 4.237 4.420 -0.000 0.000 0.214 40 P C 1.395 178.661 177.300 -0.057 0.000 1.163 40 P CA 1.212 64.272 63.100 -0.068 0.000 0.889 40 P CB -0.189 31.481 31.700 -0.050 0.000 0.790 41 I N -1.554 118.984 120.570 -0.053 0.000 2.194 41 I HA -0.271 3.901 4.170 0.002 0.000 0.246 41 I C 2.338 178.428 176.117 -0.045 0.000 1.093 41 I CA 1.471 62.747 61.300 -0.039 0.000 1.355 41 I CB -0.721 37.257 38.000 -0.036 0.000 1.046 41 I HN -0.076 8.134 8.210 -0.000 0.000 0.413 42 L N 0.175 121.355 121.223 -0.070 0.000 2.046 42 L HA -0.252 4.090 4.340 0.002 0.000 0.208 42 L C 2.171 179.001 176.870 -0.066 0.000 1.077 42 L CA 1.301 56.093 54.840 -0.079 0.000 0.747 42 L CB -0.642 41.346 42.059 -0.119 0.000 0.896 42 L HN 0.242 8.472 8.230 -0.000 0.000 0.432 43 D N -0.092 120.267 120.400 -0.068 0.000 2.158 43 D HA -0.197 4.444 4.640 0.002 0.000 0.197 43 D C 2.153 178.439 176.300 -0.023 0.000 0.995 43 D CA 1.177 55.147 54.000 -0.050 0.000 0.846 43 D CB -0.017 40.754 40.800 -0.048 0.000 0.941 43 D HN 0.413 8.783 8.370 -0.000 0.000 0.456 44 E N -0.059 120.132 120.200 -0.015 0.000 2.072 44 E HA -0.101 4.251 4.350 0.002 0.000 0.190 44 E C 2.195 178.818 176.600 0.039 0.000 0.982 44 E CA 0.356 56.762 56.400 0.009 0.000 0.803 44 E CB 0.123 29.830 29.700 0.011 0.000 0.755 44 E HN 0.268 8.628 8.360 -0.000 0.000 0.453 45 I N 1.456 122.042 120.570 0.027 0.000 2.226 45 I HA -0.210 3.961 4.170 0.002 0.000 0.245 45 I C 2.554 178.722 176.117 0.084 0.000 1.100 45 I CA 1.040 62.372 61.300 0.054 0.000 1.374 45 I CB -1.432 36.535 38.000 -0.054 0.000 1.057 45 I HN -0.016 8.194 8.210 -0.000 0.000 0.413 46 A N 0.575 123.409 122.820 0.024 0.000 1.933 46 A HA -0.208 4.113 4.320 0.002 0.000 0.218 46 A C 2.001 179.614 177.584 0.050 0.000 1.175 46 A CA 1.853 53.904 52.037 0.024 0.000 0.628 46 A CB -0.504 18.484 19.000 -0.020 0.000 0.814 46 A HN 0.367 8.517 8.150 -0.000 0.000 0.444 47 D N -0.198 120.227 120.400 0.042 0.000 2.091 47 D HA -0.104 4.537 4.640 0.002 0.000 0.199 47 D C 1.853 178.180 176.300 0.045 0.000 0.980 47 D CA 1.514 55.534 54.000 0.033 0.000 0.831 47 D CB -0.449 40.362 40.800 0.018 0.000 0.987 47 D HN 0.652 9.022 8.370 -0.000 0.000 0.460 48 E N -0.714 119.534 120.200 0.081 0.000 2.347 48 E HA -0.126 4.226 4.350 0.002 0.000 0.196 48 E C 0.710 177.294 176.600 -0.027 0.000 1.008 48 E CA 0.510 56.937 56.400 0.045 0.000 0.852 48 E CB 0.039 29.789 29.700 0.082 0.000 0.783 48 E HN 0.357 8.717 8.360 -0.000 0.000 0.505 49 Y N 0.649 120.937 120.300 -0.020 0.000 2.607 49 Y HA 0.124 4.676 4.550 0.002 0.000 0.266 49 Y C 0.434 176.321 175.900 -0.023 0.000 1.178 49 Y CA -0.651 57.436 58.100 -0.022 0.000 1.226 49 Y CB 0.140 38.586 38.460 -0.023 0.000 1.144 49 Y HN -0.057 8.223 8.280 -0.000 0.000 0.528 50 Q N 0.746 120.584 119.800 0.064 0.000 2.286 50 Q HA 0.310 4.651 4.340 0.002 0.000 0.290 50 Q C 1.346 177.351 176.000 0.009 0.000 1.049 50 Q CA 1.495 57.315 55.803 0.029 0.000 0.923 50 Q CB 0.540 29.282 28.738 0.008 0.000 1.183 50 Q HN 0.607 8.877 8.270 -0.000 0.000 0.383 51 G N 1.693 110.500 108.800 0.011 0.000 2.253 51 G HA2 -0.335 3.626 3.960 0.002 0.000 0.251 51 G HA3 -0.335 3.626 3.960 0.002 0.000 0.251 51 G C 0.682 175.586 174.900 0.007 0.000 0.998 51 G CA 0.701 45.801 45.100 0.001 0.000 0.621 51 G HN 1.072 9.362 8.290 -0.000 0.000 0.524 52 K N -1.462 118.955 120.400 0.029 0.000 2.481 52 K HA 0.837 5.159 4.320 0.002 0.000 0.210 52 K C 0.231 176.875 176.600 0.072 0.000 1.161 52 K CA 1.211 57.524 56.287 0.043 0.000 1.023 52 K CB 0.836 33.360 32.500 0.041 0.000 0.971 52 K HN 1.613 9.863 8.250 -0.000 0.000 0.577 53 L N -0.481 120.790 121.223 0.079 0.000 2.545 53 L HA 0.595 4.937 4.340 0.002 0.000 0.258 53 L C -1.609 175.278 176.870 0.029 0.000 0.942 53 L CA -0.048 54.827 54.840 0.058 0.000 0.855 53 L CB 2.421 44.528 42.059 0.081 0.000 1.374 53 L HN -0.024 8.206 8.230 -0.000 0.000 0.411 54 T N 3.193 117.747 114.554 0.000 0.000 2.779 54 T HA 0.667 5.019 4.350 0.002 0.000 0.280 54 T C -0.883 173.796 174.700 -0.036 0.000 0.987 54 T CA -0.332 61.755 62.100 -0.021 0.000 0.966 54 T CB 1.441 70.287 68.868 -0.037 0.000 0.933 54 T HN 0.390 8.630 8.240 -0.000 0.000 0.442 55 V N 3.026 122.909 119.914 -0.051 0.000 2.407 55 V HA 0.796 4.917 4.120 0.002 0.000 0.278 55 V C 0.194 176.225 176.094 -0.105 0.000 1.037 55 V CA -0.679 61.578 62.300 -0.070 0.000 0.900 55 V CB 1.093 32.869 31.823 -0.078 0.000 0.983 55 V HN 1.057 9.247 8.190 -0.000 0.000 0.459 56 A N 5.319 128.078 122.820 -0.102 0.000 2.414 56 A HA 0.860 5.182 4.320 0.002 0.000 0.306 56 A C -0.667 176.840 177.584 -0.128 0.000 1.054 56 A CA -0.881 51.076 52.037 -0.134 0.000 0.724 56 A CB 1.558 20.489 19.000 -0.116 0.000 1.267 56 A HN 0.770 8.920 8.150 -0.000 0.000 0.418 57 K N 0.961 121.273 120.400 -0.147 0.000 2.324 57 K HA 0.642 4.963 4.320 0.002 0.000 0.253 57 K C -1.654 175.034 176.600 0.147 0.000 0.932 57 K CA -0.425 55.856 56.287 -0.010 0.000 0.799 57 K CB 2.588 35.046 32.500 -0.071 0.000 1.154 57 K HN 0.555 8.805 8.250 -0.000 0.000 0.425 58 L N 3.162 124.467 121.223 0.136 0.000 2.415 58 L HA 0.299 4.641 4.340 0.002 0.000 0.268 58 L C -0.816 175.992 176.870 -0.104 0.000 0.984 58 L CA -0.624 54.219 54.840 0.004 0.000 0.853 58 L CB 1.113 43.008 42.059 -0.273 0.000 1.215 58 L HN 0.622 8.852 8.230 -0.000 0.000 0.419 59 N N 5.106 123.677 118.700 -0.215 0.000 2.452 59 N HA 0.026 4.767 4.740 0.002 0.000 0.266 59 N C 1.209 176.496 175.510 -0.372 0.000 1.209 59 N CA 0.006 52.573 53.050 -0.804 0.000 0.929 59 N CB 1.006 39.055 38.487 -0.731 0.000 1.063 59 N HN 0.867 9.247 8.380 -0.000 0.000 0.472 60 I N 0.411 120.798 120.570 -0.305 0.000 3.001 60 I HA -0.041 4.130 4.170 0.002 0.000 0.268 60 I C 0.606 176.708 176.117 -0.024 0.000 1.267 60 I CA 0.645 61.912 61.300 -0.055 0.000 1.472 60 I CB 0.047 38.087 38.000 0.067 0.000 1.089 60 I HN 0.241 8.451 8.210 -0.000 0.000 0.468 61 D N 1.482 121.833 120.400 -0.082 0.000 2.137 61 D HA -0.144 4.497 4.640 0.002 0.000 0.202 61 D C 2.525 178.811 176.300 -0.024 0.000 0.970 61 D CA 1.802 55.803 54.000 0.001 0.000 0.837 61 D CB -0.065 40.747 40.800 0.020 0.000 0.981 61 D HN 0.598 8.968 8.370 -0.000 0.000 0.475 62 Q N -0.066 119.694 119.800 -0.067 0.000 2.425 62 Q HA 0.112 4.453 4.340 0.002 0.000 0.204 62 Q C 0.297 176.287 176.000 -0.016 0.000 0.933 62 Q CA 0.211 55.992 55.803 -0.036 0.000 0.939 62 Q CB -0.339 28.374 28.738 -0.042 0.000 1.044 62 Q HN 0.262 8.532 8.270 -0.000 0.000 0.513 63 N N 1.047 119.737 118.700 -0.018 0.000 2.707 63 N HA 0.215 4.956 4.740 0.002 0.000 0.249 63 N C -2.637 172.886 175.510 0.021 0.000 1.299 63 N CA -1.028 52.027 53.050 0.008 0.000 0.769 63 N CB 2.218 40.715 38.487 0.016 0.000 1.236 63 N HN 0.244 8.624 8.380 -0.000 0.000 0.524 64 P HA 0.087 4.507 4.420 -0.000 0.000 0.251 64 P C 1.196 178.511 177.300 0.025 0.000 1.223 64 P CA 0.362 63.481 63.100 0.031 0.000 0.796 64 P CB 0.473 32.187 31.700 0.023 0.000 1.068 65 G N 0.190 109.000 108.800 0.017 0.000 2.464 65 G HA2 -0.116 3.846 3.960 0.002 0.000 0.217 65 G HA3 -0.116 3.846 3.960 0.002 0.000 0.217 65 G C 1.332 176.226 174.900 -0.009 0.000 1.138 65 G CA 0.853 45.955 45.100 0.004 0.000 0.793 65 G HN 0.177 8.467 8.290 -0.000 0.000 0.539 66 T N 1.654 116.205 114.554 -0.006 0.000 2.809 66 T HA 0.133 4.485 4.350 0.002 0.000 0.260 66 T C 2.864 177.598 174.700 0.057 0.000 1.039 66 T CA 1.177 63.254 62.100 -0.038 0.000 1.141 66 T CB -0.363 68.384 68.868 -0.202 0.000 0.869 66 T HN 0.318 8.558 8.240 -0.000 0.000 0.437 67 A N 2.545 125.413 122.820 0.079 0.000 1.869 67 A HA -0.102 4.220 4.320 0.002 0.000 0.218 67 A C 0.179 177.722 177.584 -0.068 0.000 1.203 67 A CA 1.714 53.697 52.037 -0.090 0.000 0.638 67 A CB -1.812 17.164 19.000 -0.039 0.000 0.831 67 A HN 0.369 8.519 8.150 -0.000 0.000 0.450 68 P HA -0.114 4.306 4.420 -0.000 0.000 0.218 68 P C 1.614 178.862 177.300 -0.088 0.000 1.146 68 P CA 2.463 65.532 63.100 -0.052 0.000 0.813 68 P CB -0.180 31.498 31.700 -0.037 0.000 0.778 69 K N -1.321 119.006 120.400 -0.122 0.000 2.362 69 K HA -0.132 4.189 4.320 0.002 0.000 0.200 69 K C 1.161 177.459 176.600 -0.503 0.000 1.046 69 K CA 1.396 57.514 56.287 -0.283 0.000 0.952 69 K CB -1.720 30.587 32.500 -0.322 0.000 0.753 69 K HN 0.313 8.563 8.250 -0.000 0.000 0.466 70 Y N -0.548 119.696 120.300 -0.093 0.000 2.696 70 Y HA 0.372 4.923 4.550 0.003 0.000 0.260 70 Y C 1.584 177.413 175.900 -0.119 0.000 1.165 70 Y CA -0.557 57.488 58.100 -0.092 0.000 1.189 70 Y CB 0.389 38.771 38.460 -0.129 0.000 1.180 70 Y HN 0.296 8.576 8.280 -0.000 0.000 0.538 71 G N 1.484 110.263 108.800 -0.035 0.000 2.337 71 G HA2 -0.335 3.626 3.960 0.002 0.000 0.290 71 G HA3 -0.335 3.626 3.960 0.002 0.000 0.290 71 G C 0.197 175.069 174.900 -0.046 0.000 1.003 71 G CA 0.220 45.298 45.100 -0.038 0.000 0.825 71 G HN 0.458 8.748 8.290 -0.000 0.000 0.509 72 I N -0.404 120.115 120.570 -0.084 0.000 2.587 72 I HA 0.124 4.296 4.170 0.002 0.000 0.284 72 I C 1.705 177.786 176.117 -0.060 0.000 1.134 72 I CA 0.088 61.316 61.300 -0.121 0.000 1.410 72 I CB 0.646 38.480 38.000 -0.278 0.000 1.392 72 I HN 0.166 8.376 8.210 -0.000 0.000 0.545 73 R N 4.247 124.727 120.500 -0.033 0.000 2.307 73 R HA 0.262 4.603 4.340 0.002 0.000 0.200 73 R C 0.628 176.947 176.300 0.031 0.000 0.893 73 R CA -0.142 55.958 56.100 0.000 0.000 1.042 73 R CB 0.824 31.123 30.300 -0.002 0.000 1.059 73 R HN 0.767 9.037 8.270 -0.000 0.000 0.530 74 G N 1.432 110.245 108.800 0.022 0.000 2.659 74 G HA2 0.593 4.554 3.960 0.002 0.000 0.296 74 G HA3 0.593 4.554 3.960 0.002 0.000 0.296 74 G C -0.876 174.046 174.900 0.037 0.000 1.369 74 G CA -0.696 44.435 45.100 0.051 0.000 0.937 74 G HN 0.104 8.394 8.290 -0.000 0.000 0.485 75 I N -0.990 119.607 120.570 0.045 0.000 2.846 75 I HA 0.762 4.933 4.170 0.002 0.000 0.307 75 I C -2.440 173.677 176.117 -0.001 0.000 1.053 75 I CA -2.805 58.505 61.300 0.018 0.000 1.050 75 I CB 2.676 40.660 38.000 -0.027 0.000 1.239 75 I HN 0.285 8.495 8.210 -0.000 0.000 0.439 76 P HA 0.309 4.729 4.420 -0.000 0.000 0.276 76 P C -0.802 176.528 177.300 0.050 0.000 1.244 76 P CA -0.069 63.066 63.100 0.058 0.000 0.801 76 P CB 1.440 33.173 31.700 0.055 0.000 1.006 77 T N 1.769 116.390 114.554 0.112 0.000 2.886 77 T HA 0.488 4.840 4.350 0.002 0.000 0.292 77 T C -0.318 174.481 174.700 0.165 0.000 1.012 77 T CA -0.441 61.703 62.100 0.073 0.000 0.982 77 T CB 0.689 69.562 68.868 0.008 0.000 1.018 77 T HN 0.207 8.447 8.240 -0.000 0.000 0.451 78 L N 3.480 124.739 121.223 0.060 0.000 2.313 78 L HA 0.589 4.930 4.340 0.002 0.000 0.283 78 L C -1.074 175.866 176.870 0.115 0.000 1.013 78 L CA -1.019 53.883 54.840 0.103 0.000 0.816 78 L CB 1.436 43.503 42.059 0.013 0.000 1.236 78 L HN 0.327 8.557 8.230 -0.000 0.000 0.419 79 L N 4.539 125.882 121.223 0.200 0.000 2.318 79 L HA 0.386 4.728 4.340 0.002 0.000 0.277 79 L C -0.530 176.390 176.870 0.083 0.000 1.008 79 L CA -0.286 54.604 54.840 0.083 0.000 0.846 79 L CB 1.549 43.666 42.059 0.096 0.000 1.220 79 L HN 0.369 8.599 8.230 -0.000 0.000 0.423 80 L N 4.955 126.213 121.223 0.058 0.000 2.283 80 L HA 0.461 4.802 4.340 0.002 0.000 0.287 80 L C -1.035 175.786 176.870 -0.082 0.000 1.073 80 L CA 0.467 55.329 54.840 0.036 0.000 0.822 80 L CB -0.185 41.859 42.059 -0.025 0.000 1.186 80 L HN 0.253 8.483 8.230 -0.000 0.000 0.436 81 F N 4.496 124.453 119.950 0.011 0.000 2.420 81 F HA 0.514 5.043 4.527 0.002 0.000 0.342 81 F C 0.350 176.141 175.800 -0.015 0.000 1.113 81 F CA -0.342 57.659 58.000 0.001 0.000 1.059 81 F CB 1.333 40.319 39.000 -0.023 0.000 1.128 81 F HN 0.347 8.647 8.300 -0.000 0.000 0.475 82 K N 2.421 122.934 120.400 0.188 0.000 2.450 82 K HA 0.276 4.598 4.320 0.002 0.000 0.257 82 K C -0.362 176.303 176.600 0.108 0.000 0.953 82 K CA -0.644 55.703 56.287 0.100 0.000 0.844 82 K CB 1.012 33.540 32.500 0.046 0.000 1.103 82 K HN 0.659 8.909 8.250 -0.000 0.000 0.429 83 N N 2.300 121.044 118.700 0.072 0.000 2.716 83 N HA -0.296 4.446 4.740 0.002 0.000 0.250 83 N C 0.508 176.061 175.510 0.072 0.000 1.033 83 N CA 0.379 53.460 53.050 0.052 0.000 0.727 83 N CB -0.578 37.934 38.487 0.041 0.000 0.950 83 N HN 1.084 9.464 8.380 -0.000 0.000 0.541 84 G N -1.217 107.636 108.800 0.089 0.000 2.268 84 G HA2 -0.294 3.668 3.960 0.002 0.000 0.240 84 G HA3 -0.294 3.668 3.960 0.002 0.000 0.240 84 G C -0.169 174.911 174.900 0.300 0.000 1.010 84 G CA 0.567 45.723 45.100 0.093 0.000 0.618 84 G HN 0.431 8.721 8.290 -0.000 0.000 0.516 85 E N 0.130 120.531 120.200 0.335 0.000 2.227 85 E HA 0.564 4.915 4.350 0.002 0.000 0.268 85 E C 0.205 176.951 176.600 0.244 0.000 0.907 85 E CA -0.756 55.850 56.400 0.343 0.000 0.786 85 E CB 2.449 32.257 29.700 0.180 0.000 1.191 85 E HN 0.145 8.505 8.360 -0.000 0.000 0.411 86 V N 1.837 121.758 119.914 0.012 0.000 2.655 86 V HA 0.094 4.215 4.120 0.002 0.000 0.300 86 V C 0.957 176.978 176.094 -0.121 0.000 1.044 86 V CA 0.888 62.979 62.300 -0.347 0.000 1.095 86 V CB 1.037 32.637 31.823 -0.371 0.000 0.952 86 V HN 0.910 9.100 8.190 -0.000 0.000 0.485 87 A N 3.731 126.476 122.820 -0.124 0.000 1.999 87 A HA 0.825 5.146 4.320 0.002 0.000 0.200 87 A C 0.795 178.365 177.584 -0.022 0.000 1.363 87 A CA 0.763 52.769 52.037 -0.051 0.000 0.844 87 A CB 0.293 19.264 19.000 -0.048 0.000 0.954 87 A HN 1.209 9.359 8.150 -0.000 0.000 0.481 88 A N -1.691 121.132 122.820 0.004 0.000 2.609 88 A HA 0.703 5.024 4.320 0.002 0.000 0.291 88 A C -0.760 176.963 177.584 0.232 0.000 1.096 88 A CA -0.213 51.916 52.037 0.154 0.000 0.684 88 A CB 0.976 20.121 19.000 0.242 0.000 1.282 88 A HN 0.158 8.308 8.150 -0.000 0.000 0.412 89 T N 1.258 115.915 114.554 0.172 0.000 2.916 89 T HA 0.635 4.987 4.350 0.002 0.000 0.305 89 T C -1.252 173.299 174.700 -0.249 0.000 1.119 89 T CA -0.595 61.496 62.100 -0.015 0.000 1.008 89 T CB 1.583 70.423 68.868 -0.046 0.000 1.129 89 T HN 0.490 8.730 8.240 -0.000 0.000 0.480 90 K N 2.153 122.330 120.400 -0.372 0.000 2.482 90 K HA 0.654 4.976 4.320 0.002 0.000 0.251 90 K C -1.474 174.993 176.600 -0.221 0.000 0.936 90 K CA -0.573 55.457 56.287 -0.429 0.000 0.791 90 K CB 2.300 34.346 32.500 -0.758 0.000 1.213 90 K HN 0.416 8.666 8.250 -0.000 0.000 0.428 91 V N 1.545 121.367 119.914 -0.154 0.000 2.448 91 V HA 0.810 4.931 4.120 0.002 0.000 0.295 91 V C 0.291 176.341 176.094 -0.073 0.000 1.025 91 V CA -0.317 61.930 62.300 -0.088 0.000 0.859 91 V CB 1.188 32.973 31.823 -0.063 0.000 0.988 91 V HN 0.953 9.143 8.190 -0.000 0.000 0.431 92 G N 3.514 112.284 108.800 -0.050 0.000 2.587 92 G HA2 0.420 4.381 3.960 0.002 0.000 0.686 92 G HA3 0.420 4.381 3.960 0.002 0.000 0.686 92 G C -0.313 174.561 174.900 -0.043 0.000 1.236 92 G CA -0.329 44.748 45.100 -0.037 0.000 0.820 92 G HN 1.464 9.754 8.290 -0.000 0.000 0.645 93 A N 0.199 123.001 122.820 -0.029 0.000 2.425 93 A HA 0.840 5.162 4.320 0.002 0.000 0.242 93 A C 0.687 178.248 177.584 -0.038 0.000 1.077 93 A CA 0.922 52.941 52.037 -0.031 0.000 0.781 93 A CB 0.169 19.157 19.000 -0.020 0.000 1.020 93 A HN 2.309 10.459 8.150 -0.000 0.000 0.494 94 L N -0.475 120.725 121.223 -0.039 0.000 2.582 94 L HA 0.725 5.066 4.340 0.002 0.000 0.257 94 L C -0.067 176.788 176.870 -0.025 0.000 0.974 94 L CA -0.690 54.128 54.840 -0.037 0.000 0.851 94 L CB 1.570 43.595 42.059 -0.056 0.000 1.424 94 L HN 0.769 8.999 8.230 -0.000 0.000 0.412 95 S N 0.336 116.027 115.700 -0.015 0.000 2.596 95 S HA 0.164 4.636 4.470 0.002 0.000 0.260 95 S C 0.858 175.456 174.600 -0.003 0.000 1.336 95 S CA 0.195 58.391 58.200 -0.008 0.000 0.993 95 S CB 1.177 64.376 63.200 -0.002 0.000 0.923 95 S HN 0.970 9.280 8.310 -0.000 0.000 0.567 96 K N 0.714 121.114 120.400 0.001 0.000 2.097 96 K HA -0.077 4.244 4.320 0.002 0.000 0.206 96 K C 2.079 178.693 176.600 0.023 0.000 1.049 96 K CA 1.442 57.734 56.287 0.009 0.000 0.933 96 K CB -1.172 31.336 32.500 0.012 0.000 0.717 96 K HN 0.813 9.063 8.250 -0.000 0.000 0.442 97 G N 0.521 109.336 108.800 0.024 0.000 2.402 97 G HA2 -0.254 3.707 3.960 0.002 0.000 0.216 97 G HA3 -0.254 3.707 3.960 0.002 0.000 0.216 97 G C 1.285 176.208 174.900 0.040 0.000 1.162 97 G CA 0.528 45.648 45.100 0.033 0.000 0.777 97 G HN 0.391 8.681 8.290 -0.000 0.000 0.539 98 Q N -0.734 119.083 119.800 0.029 0.000 2.079 98 Q HA -0.007 4.334 4.340 0.002 0.000 0.200 98 Q C 2.455 178.494 176.000 0.066 0.000 0.974 98 Q CA 0.927 56.751 55.803 0.035 0.000 0.840 98 Q CB -0.240 28.501 28.738 0.006 0.000 0.898 98 Q HN 0.412 8.682 8.270 -0.000 0.000 0.430 99 L N 1.435 122.687 121.223 0.049 0.000 2.017 99 L HA -0.184 4.157 4.340 0.002 0.000 0.208 99 L C 2.135 179.057 176.870 0.087 0.000 1.073 99 L CA 1.925 56.814 54.840 0.081 0.000 0.745 99 L CB -0.561 41.511 42.059 0.022 0.000 0.894 99 L HN 0.032 8.262 8.230 -0.000 0.000 0.432 100 K N -0.423 120.005 120.400 0.047 0.000 2.032 100 K HA -0.275 4.046 4.320 0.002 0.000 0.209 100 K C 2.156 178.801 176.600 0.075 0.000 1.048 100 K CA 1.913 58.231 56.287 0.053 0.000 0.927 100 K CB -0.238 32.328 32.500 0.109 0.000 0.712 100 K HN 0.575 8.825 8.250 -0.000 0.000 0.441 101 E N -0.133 120.120 120.200 0.089 0.000 2.058 101 E HA -0.240 4.111 4.350 0.002 0.000 0.194 101 E C 1.916 178.580 176.600 0.106 0.000 0.997 101 E CA 1.446 57.899 56.400 0.088 0.000 0.801 101 E CB -0.294 29.455 29.700 0.083 0.000 0.746 101 E HN 0.430 8.790 8.360 -0.000 0.000 0.450 102 F N 1.097 121.033 119.950 -0.022 0.000 2.095 102 F HA -0.236 4.292 4.527 0.002 0.000 0.298 102 F C 2.001 177.776 175.800 -0.041 0.000 1.104 102 F CA 1.397 59.377 58.000 -0.033 0.000 1.232 102 F CB -0.090 38.883 39.000 -0.046 0.000 0.987 102 F HN 0.016 8.316 8.300 -0.000 0.000 0.475 103 L N 0.181 121.235 121.223 -0.280 0.000 2.017 103 L HA -0.242 4.099 4.340 0.002 0.000 0.208 103 L C 2.106 178.857 176.870 -0.199 0.000 1.073 103 L CA 1.521 56.120 54.840 -0.401 0.000 0.745 103 L CB -0.851 40.957 42.059 -0.417 0.000 0.894 103 L HN 0.121 8.351 8.230 -0.000 0.000 0.432 104 D N 0.225 120.600 120.400 -0.041 0.000 2.218 104 D HA -0.145 4.497 4.640 0.002 0.000 0.204 104 D C 1.984 178.266 176.300 -0.029 0.000 0.976 104 D CA 1.346 55.360 54.000 0.023 0.000 0.853 104 D CB 0.025 40.866 40.800 0.069 0.000 0.939 104 D HN 0.321 8.691 8.370 -0.000 0.000 0.481 105 A N 0.003 122.783 122.820 -0.067 0.000 2.238 105 A HA -0.006 4.316 4.320 0.002 0.000 0.208 105 A C 1.531 179.056 177.584 -0.098 0.000 1.177 105 A CA 0.535 52.538 52.037 -0.056 0.000 0.804 105 A CB 0.067 19.058 19.000 -0.015 0.000 0.823 105 A HN 0.123 8.273 8.150 -0.000 0.000 0.482 106 N N -1.450 117.150 118.700 -0.166 0.000 2.166 106 N HA 0.228 4.969 4.740 0.002 0.000 0.222 106 N C 0.110 175.548 175.510 -0.120 0.000 1.282 106 N CA -0.008 52.941 53.050 -0.169 0.000 0.890 106 N CB 0.562 38.870 38.487 -0.298 0.000 1.114 106 N HN 0.306 8.686 8.380 -0.000 0.000 0.494 107 L N 0.000 121.166 121.223 -0.094 0.000 2.949 107 L HA 0.000 4.341 4.340 0.002 0.000 0.249 107 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 107 L CB 0.000 42.069 42.059 0.016 0.000 0.961 107 L HN 0.000 8.230 8.230 -0.000 0.000 0.502