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 2kep_1_A DATA FIRST_RESID 39 DATA SEQUENCE MSRPDQAKVT VAKGDIKAIA AALDMYKLDN FAYPSTQQGL EALVKKPTGN DATA SEQUENCE PQPKNWNKDG YLKKLPVDPW GNPYQYLAPG TKGPFDLYSL GADGKEGGSD DATA SEQUENCE NDADIGNWDN 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 39 M HA 0.000 4.493 4.480 0.021 0.000 0.227 39 M C 0.000 176.315 176.300 0.025 0.000 1.140 39 M CA 0.000 55.315 55.300 0.025 0.000 0.988 39 M CB 0.000 32.623 32.600 0.038 0.000 1.302 40 S N 5.431 121.143 115.700 0.020 0.000 2.665 40 S HA 0.376 4.858 4.470 0.019 0.000 0.230 40 S C -1.166 173.447 174.600 0.020 0.000 1.326 40 S CA -0.074 58.137 58.200 0.018 0.000 1.055 40 S CB -0.272 62.935 63.200 0.012 0.000 1.178 40 S HN 0.362 8.682 8.310 0.017 0.000 0.489 41 R N 1.371 121.888 120.500 0.028 0.000 2.710 41 R HA 0.375 4.730 4.340 0.025 0.000 0.270 41 R C -3.141 173.184 176.300 0.042 0.000 1.021 41 R CA -2.857 53.261 56.100 0.031 0.000 0.889 41 R CB 1.747 32.066 30.300 0.031 0.000 1.243 41 R HN -0.741 7.549 8.270 0.034 0.000 0.464 42 P HA -0.260 4.191 4.420 0.051 0.000 0.264 42 P C 0.126 177.482 177.300 0.094 0.000 1.183 42 P CA 1.122 64.256 63.100 0.057 0.000 0.763 42 P CB 0.196 31.925 31.700 0.048 0.000 0.807 43 D N -0.034 120.449 120.400 0.137 0.000 2.719 43 D HA -0.401 4.436 4.640 0.329 0.000 0.170 43 D C 1.086 177.549 176.300 0.273 0.000 1.631 43 D CA 3.101 57.263 54.000 0.270 0.000 1.883 43 D CB -1.150 39.818 40.800 0.281 0.000 1.378 43 D HN 0.619 9.054 8.370 0.108 0.000 0.448 44 Q N -0.156 119.740 119.800 0.160 0.000 2.230 44 Q HA -0.184 4.263 4.340 0.179 0.000 0.202 44 Q C 1.633 177.691 176.000 0.097 0.000 0.963 44 Q CA 1.992 57.875 55.803 0.134 0.000 0.866 44 Q CB 0.221 29.008 28.738 0.081 0.000 0.931 44 Q HN -0.190 8.029 8.270 0.120 0.123 0.452 45 A N -1.365 121.496 122.820 0.067 0.000 2.121 45 A HA -0.136 4.196 4.320 0.021 0.000 0.218 45 A C 0.974 178.549 177.584 -0.015 0.000 1.154 45 A CA 2.450 54.501 52.037 0.023 0.000 0.679 45 A CB -0.508 18.499 19.000 0.012 0.000 0.795 45 A HN 0.115 8.289 8.150 0.075 0.021 0.458 46 K N -2.267 118.122 120.400 -0.019 0.000 2.262 46 K HA -0.071 4.105 4.320 -0.240 0.000 0.200 46 K C 1.618 178.130 176.600 -0.147 0.000 1.049 46 K CA 1.802 57.965 56.287 -0.206 0.000 0.979 46 K CB -0.160 32.060 32.500 -0.467 0.000 0.773 46 K HN -0.591 7.510 8.250 0.070 0.191 0.474 47 V N 0.339 120.302 119.914 0.082 0.000 2.379 47 V HA -0.407 3.844 4.120 0.218 0.000 0.245 47 V C 1.407 177.544 176.094 0.071 0.000 1.044 47 V CA 4.835 67.228 62.300 0.156 0.000 1.036 47 V CB -0.166 31.780 31.823 0.206 0.000 0.664 47 V HN -0.848 7.245 8.190 0.133 0.176 0.453 48 T N -0.311 114.270 114.554 0.044 0.000 2.915 48 T HA -0.247 4.124 4.350 0.034 0.000 0.269 48 T C 1.418 176.124 174.700 0.010 0.000 1.071 48 T CA 3.478 65.594 62.100 0.027 0.000 1.132 48 T CB -0.431 68.449 68.868 0.020 0.000 0.878 48 T HN -0.173 8.096 8.240 0.049 0.000 0.479 49 V N 1.092 120.998 119.914 -0.013 0.000 2.323 49 V HA -0.329 3.783 4.120 -0.013 0.000 0.244 49 V C 1.654 177.751 176.094 0.005 0.000 1.041 49 V CA 3.608 65.894 62.300 -0.022 0.000 1.025 49 V CB -0.304 31.480 31.823 -0.065 0.000 0.656 49 V HN -0.689 7.458 8.190 -0.028 0.027 0.451 50 A N -0.775 122.050 122.820 0.007 0.000 2.070 50 A HA -0.171 4.411 4.320 0.116 -0.193 0.220 50 A C 1.755 179.402 177.584 0.104 0.000 1.159 50 A CA 2.725 54.810 52.037 0.080 0.000 0.656 50 A CB -0.698 18.349 19.000 0.079 0.000 0.800 50 A HN -0.456 7.676 8.150 -0.031 0.000 0.453 51 K N -2.517 117.924 120.400 0.070 0.000 2.211 51 K HA -0.219 4.144 4.320 0.072 0.000 0.203 51 K C 2.628 179.254 176.600 0.043 0.000 1.050 51 K CA 2.289 58.611 56.287 0.058 0.000 0.945 51 K CB -0.399 32.124 32.500 0.039 0.000 0.732 51 K HN -0.090 8.070 8.250 0.054 0.122 0.451 52 G N -1.888 106.933 108.800 0.035 0.000 2.539 52 G HA2 -0.081 3.890 3.960 0.019 0.000 0.215 52 G HA3 -0.081 3.887 3.960 0.014 0.000 0.215 52 G C 0.684 175.596 174.900 0.019 0.000 1.141 52 G CA 1.217 46.330 45.100 0.022 0.000 0.806 52 G HN -0.139 8.035 8.290 0.035 0.137 0.533 53 D N 2.976 123.399 120.400 0.037 0.000 2.162 53 D HA -0.073 4.556 4.640 -0.018 0.000 0.203 53 D C 2.356 178.644 176.300 -0.019 0.000 0.967 53 D CA 3.122 57.132 54.000 0.017 0.000 0.840 53 D CB 0.185 41.043 40.800 0.097 0.000 0.972 53 D HN -0.602 7.658 8.370 0.057 0.145 0.482 54 I N -3.529 117.075 120.570 0.057 0.000 2.315 54 I HA -0.404 3.769 4.170 0.005 0.000 0.248 54 I C 1.556 177.702 176.117 0.048 0.000 1.117 54 I CA 3.825 65.164 61.300 0.065 0.000 1.404 54 I CB -0.588 37.501 38.000 0.148 0.000 1.071 54 I HN 0.524 8.685 8.210 0.102 0.110 0.419 55 K N 0.267 120.692 120.400 0.042 0.000 2.211 55 K HA -0.200 4.252 4.320 0.074 -0.088 0.203 55 K C 1.839 178.452 176.600 0.022 0.000 1.050 55 K CA 1.851 58.164 56.287 0.045 0.000 0.945 55 K CB -0.642 31.879 32.500 0.034 0.000 0.732 55 K HN -0.684 7.591 8.250 0.042 0.000 0.451 56 A N -0.536 122.278 122.820 -0.010 0.000 1.873 56 A HA -0.195 4.113 4.320 -0.020 0.000 0.215 56 A C 2.206 179.752 177.584 -0.063 0.000 1.186 56 A CA 2.904 54.919 52.037 -0.037 0.000 0.616 56 A CB -0.774 18.190 19.000 -0.059 0.000 0.823 56 A HN -0.590 7.439 8.150 -0.010 0.115 0.442 57 I N -1.310 119.199 120.570 -0.102 0.000 2.226 57 I HA -0.441 3.747 4.170 -0.168 -0.118 0.245 57 I C 2.005 178.053 176.117 -0.116 0.000 1.100 57 I CA 3.661 64.874 61.300 -0.146 0.000 1.374 57 I CB -0.287 37.590 38.000 -0.206 0.000 1.057 57 I HN -0.234 7.834 8.210 -0.102 0.081 0.413 58 A N -1.165 121.635 122.820 -0.033 0.000 2.024 58 A HA -0.382 3.784 4.320 -0.256 0.000 0.220 58 A C 1.391 178.955 177.584 -0.033 0.000 1.164 58 A CA 3.020 55.053 52.037 -0.008 0.000 0.643 58 A CB -0.845 18.315 19.000 0.266 0.000 0.806 58 A HN 0.086 8.245 8.150 0.015 0.000 0.451 59 A N -3.481 119.337 122.820 -0.003 0.000 1.975 59 A HA -0.242 4.105 4.320 0.044 0.000 0.215 59 A C 0.853 178.435 177.584 -0.003 0.000 1.170 59 A CA 2.113 54.159 52.037 0.015 0.000 0.656 59 A CB -0.328 18.684 19.000 0.020 0.000 0.821 59 A HN -0.640 7.348 8.150 -0.007 0.158 0.449 60 A N -2.699 120.111 122.820 -0.017 0.000 2.021 60 A HA -0.180 4.195 4.320 0.092 0.000 0.216 60 A C 1.358 178.932 177.584 -0.017 0.000 1.163 60 A CA 2.183 54.256 52.037 0.060 0.000 0.676 60 A CB -0.036 19.019 19.000 0.092 0.000 0.818 60 A HN -0.772 7.238 8.150 -0.043 0.114 0.453 61 L N -1.569 119.566 121.223 -0.146 0.000 2.141 61 L HA -0.269 3.945 4.340 -0.211 0.000 0.209 61 L C 0.826 177.645 176.870 -0.085 0.000 1.094 61 L CA 2.919 57.609 54.840 -0.249 0.000 0.763 61 L CB -0.929 40.740 42.059 -0.650 0.000 0.908 61 L HN 0.603 8.622 8.230 -0.177 0.104 0.437 62 D N -0.880 119.499 120.400 -0.035 0.000 2.269 62 D HA -0.233 4.514 4.640 0.178 0.000 0.208 62 D C 2.243 178.507 176.300 -0.060 0.000 0.963 62 D CA 3.290 57.324 54.000 0.057 0.000 0.864 62 D CB 0.088 40.942 40.800 0.090 0.000 0.936 62 D HN -0.598 7.619 8.370 -0.083 0.102 0.505 63 M N -1.392 118.143 119.600 -0.110 0.000 2.388 63 M HA -0.199 4.223 4.480 -0.097 0.000 0.265 63 M C 2.010 178.064 176.300 -0.409 0.000 1.088 63 M CA 2.918 58.128 55.300 -0.150 0.000 1.134 63 M CB 0.377 32.984 32.600 0.012 0.000 1.384 63 M HN -0.778 7.334 8.290 -0.093 0.123 0.447 64 Y N 1.094 120.883 120.300 -0.851 0.000 2.263 64 Y HA -0.465 3.494 4.550 -0.985 0.000 0.292 64 Y C 0.866 176.536 175.900 -0.382 0.000 1.130 64 Y CA 4.082 61.652 58.100 -0.882 0.000 1.179 64 Y CB 0.160 38.116 38.460 -0.840 0.000 0.998 64 Y HN 0.159 8.012 8.280 -0.562 0.090 0.532 65 K N -0.055 120.235 120.400 -0.184 0.000 2.113 65 K HA -0.370 3.949 4.320 -0.288 -0.171 0.208 65 K C 2.195 178.622 176.600 -0.289 0.000 1.047 65 K CA 3.104 59.212 56.287 -0.298 0.000 0.928 65 K CB -0.412 31.829 32.500 -0.433 0.000 0.716 65 K HN -0.028 7.998 8.250 -0.090 0.170 0.446 66 L N -2.788 118.295 121.223 -0.233 0.000 2.131 66 L HA -0.183 4.096 4.340 -0.102 0.000 0.206 66 L C 2.059 178.825 176.870 -0.172 0.000 1.087 66 L CA 2.697 57.447 54.840 -0.150 0.000 0.767 66 L CB -0.147 41.856 42.059 -0.093 0.000 0.917 66 L HN -0.567 7.413 8.230 -0.226 0.115 0.441 67 D N -0.599 119.618 120.400 -0.305 0.000 2.269 67 D HA -0.208 4.357 4.640 -0.125 0.000 0.208 67 D C 0.210 176.256 176.300 -0.424 0.000 0.963 67 D CA 2.944 56.771 54.000 -0.288 0.000 0.864 67 D CB 0.462 41.094 40.800 -0.279 0.000 0.936 67 D HN -0.268 7.752 8.370 -0.392 0.115 0.505 68 N N -2.970 115.332 118.700 -0.663 0.000 2.299 68 N HA 0.187 4.340 4.740 -0.978 0.000 0.246 68 N C -1.107 173.666 175.510 -1.228 0.000 1.254 68 N CA -1.527 50.963 53.050 -0.934 0.000 0.879 68 N CB 1.567 39.534 38.487 -0.867 0.000 1.214 68 N HN -0.411 7.535 8.380 -0.676 0.029 0.510 69 F N -6.420 113.412 119.950 -0.197 0.000 3.082 69 F HA -0.430 4.081 4.527 -0.163 -0.081 0.272 69 F C -1.482 174.231 175.800 -0.146 0.000 0.936 69 F CA 0.467 58.376 58.000 -0.151 0.000 0.920 69 F CB -3.254 35.685 39.000 -0.101 0.000 0.901 69 F HN -0.724 7.232 8.300 -0.264 0.186 0.695 70 A N -4.636 118.066 122.820 -0.197 0.000 2.569 70 A HA 0.050 4.290 4.320 -0.132 0.000 0.292 70 A C -2.529 174.979 177.584 -0.127 0.000 1.032 70 A CA -0.367 51.587 52.037 -0.140 0.000 0.669 70 A CB 1.908 20.882 19.000 -0.044 0.000 1.290 70 A HN -0.552 7.395 8.150 -0.307 0.019 0.422 71 Y N 0.490 120.843 120.300 0.088 0.000 2.326 71 Y HA 0.144 4.795 4.550 0.168 0.000 0.333 71 Y C -0.569 175.421 175.900 0.150 0.000 1.240 71 Y CA -2.128 56.054 58.100 0.136 0.000 1.365 71 Y CB 0.124 38.670 38.460 0.145 0.000 1.289 71 Y HN 0.164 8.462 8.280 0.031 0.000 0.548 72 P HA 0.072 4.637 4.420 0.242 0.000 0.272 72 P C -1.324 176.062 177.300 0.144 0.000 1.240 72 P CA -0.516 62.703 63.100 0.198 0.000 0.791 72 P CB 1.525 33.215 31.700 -0.016 0.000 0.978 73 S N -1.801 113.959 115.700 0.099 0.000 2.654 73 S HA 0.091 4.609 4.470 0.080 0.000 0.283 73 S C 0.225 174.854 174.600 0.048 0.000 1.180 73 S CA -1.388 56.855 58.200 0.072 0.000 1.021 73 S CB 2.542 65.778 63.200 0.061 0.000 1.018 73 S HN -0.048 8.409 8.310 0.093 -0.091 0.532 74 T N 1.934 116.508 114.554 0.032 0.000 3.051 74 T HA -0.298 4.126 4.350 0.024 -0.060 0.269 74 T C 0.289 174.996 174.700 0.012 0.000 1.127 74 T CA 2.963 65.073 62.100 0.017 0.000 1.107 74 T CB -0.102 68.766 68.868 -0.001 0.000 0.898 74 T HN 0.758 9.016 8.240 0.029 0.000 0.517 75 Q N -1.645 118.166 119.800 0.018 0.000 2.389 75 Q HA 0.077 4.421 4.340 0.008 0.000 0.198 75 Q C 1.863 177.878 176.000 0.025 0.000 0.967 75 Q CA 2.446 58.258 55.803 0.015 0.000 0.863 75 Q CB -0.200 28.546 28.738 0.013 0.000 0.987 75 Q HN -0.186 8.055 8.270 0.023 0.044 0.557 76 Q N -0.820 119.000 119.800 0.033 0.000 2.083 76 Q HA -0.093 4.268 4.340 0.034 0.000 0.198 76 Q C 2.651 178.684 176.000 0.055 0.000 0.969 76 Q CA 2.525 58.353 55.803 0.040 0.000 0.838 76 Q CB 0.012 28.774 28.738 0.041 0.000 0.900 76 Q HN -0.142 8.148 8.270 0.034 0.000 0.436 77 G N -0.873 107.962 108.800 0.058 0.000 2.484 77 G HA2 -0.198 3.809 3.960 0.078 0.000 0.218 77 G HA3 -0.198 3.790 3.960 0.052 0.004 0.218 77 G C 0.838 175.750 174.900 0.020 0.000 1.130 77 G CA 1.147 46.277 45.100 0.049 0.000 0.784 77 G HN -0.085 8.190 8.290 0.056 0.048 0.543 78 L N 1.405 122.652 121.223 0.041 0.000 2.027 78 L HA -0.365 4.027 4.340 0.085 0.000 0.206 78 L C 1.518 178.447 176.870 0.098 0.000 1.074 78 L CA 2.768 57.643 54.840 0.059 0.000 0.745 78 L CB -0.050 42.016 42.059 0.013 0.000 0.898 78 L HN -0.484 7.648 8.230 0.037 0.120 0.433 79 E N -1.447 118.798 120.200 0.075 0.000 2.153 79 E HA -0.412 4.000 4.350 0.103 0.000 0.194 79 E C 2.056 178.737 176.600 0.134 0.000 0.988 79 E CA 3.110 59.564 56.400 0.091 0.000 0.811 79 E CB -0.219 29.512 29.700 0.052 0.000 0.746 79 E HN -0.433 7.958 8.360 0.051 0.000 0.466 80 A N -1.853 121.042 122.820 0.126 0.000 2.206 80 A HA 0.102 4.684 4.320 0.130 -0.183 0.211 80 A C 0.593 178.401 177.584 0.374 0.000 1.158 80 A CA 1.793 53.944 52.037 0.190 0.000 0.761 80 A CB -0.170 18.946 19.000 0.195 0.000 0.801 80 A HN 0.222 8.207 8.150 0.091 0.220 0.473 81 L N -3.789 117.581 121.223 0.246 0.000 2.513 81 L HA 0.102 4.561 4.340 0.199 0.000 0.222 81 L C 0.565 177.642 176.870 0.345 0.000 1.096 81 L CA 1.602 56.572 54.840 0.218 0.000 0.857 81 L CB 0.631 42.747 42.059 0.095 0.000 1.026 81 L HN -0.276 7.861 8.230 0.172 0.197 0.469 82 V N -1.861 118.309 119.914 0.426 0.000 3.085 82 V HA -0.128 4.182 4.120 0.318 0.000 0.245 82 V C -0.258 176.128 176.094 0.486 0.000 1.114 82 V CA 1.667 64.201 62.300 0.389 0.000 1.108 82 V CB 1.196 33.190 31.823 0.285 0.000 0.798 82 V HN -0.710 7.536 8.190 0.352 0.156 0.471 83 K N -0.685 119.941 120.400 0.377 0.000 2.385 83 K HA 0.357 4.755 4.320 0.131 0.000 0.248 83 K C -1.499 174.890 176.600 -0.352 0.000 0.955 83 K CA -1.771 54.566 56.287 0.083 0.000 0.816 83 K CB 3.122 35.638 32.500 0.027 0.000 1.250 83 K HN 0.037 8.382 8.250 0.342 0.110 0.434 84 K N 2.504 122.400 120.400 -0.840 0.000 2.524 84 K HA -0.101 2.759 4.320 -2.434 0.000 0.279 84 K C -1.228 175.037 176.600 -0.558 0.000 0.993 84 K CA -0.702 54.859 56.287 -1.210 0.000 1.030 84 K CB -1.085 30.936 32.500 -0.799 0.000 0.891 84 K HN 0.285 8.196 8.250 -0.565 0.000 0.488 85 P HA -0.099 4.314 4.420 -0.010 0.000 0.267 85 P C -0.882 176.348 177.300 -0.117 0.000 1.209 85 P CA 0.131 63.164 63.100 -0.112 0.000 0.763 85 P CB 0.530 32.248 31.700 0.030 0.000 0.816 86 T N 2.190 116.706 114.554 -0.064 0.000 2.869 86 T HA -0.014 4.293 4.350 -0.071 0.000 0.295 86 T C 0.305 174.986 174.700 -0.031 0.000 0.987 86 T CA 0.004 62.074 62.100 -0.052 0.000 1.109 86 T CB 0.493 69.341 68.868 -0.034 0.000 0.932 86 T HN -0.173 8.046 8.240 -0.035 0.000 0.518 87 G N 5.663 114.448 108.800 -0.026 0.000 2.348 87 G HA2 -0.155 3.812 3.960 0.011 0.000 0.199 87 G HA3 -0.155 3.799 3.960 -0.010 0.000 0.199 87 G C -1.795 173.106 174.900 0.001 0.000 1.235 87 G CA -0.490 44.606 45.100 -0.005 0.000 1.264 87 G HN 0.170 8.442 8.290 -0.029 0.000 0.543 88 N N 3.568 122.278 118.700 0.017 0.000 2.623 88 N HA 0.382 5.146 4.740 0.041 0.000 0.256 88 N C -2.654 172.854 175.510 -0.002 0.000 1.045 88 N CA -2.272 50.822 53.050 0.073 0.000 0.863 88 N CB 2.194 40.813 38.487 0.220 0.000 1.182 88 N HN 0.063 8.442 8.380 -0.002 0.000 0.523 89 P HA 0.366 4.744 4.420 -0.258 -0.112 0.287 89 P C -1.006 176.306 177.300 0.019 0.000 1.270 89 P CA -1.183 61.850 63.100 -0.112 0.000 0.844 89 P CB 1.114 32.737 31.700 -0.129 0.000 1.068 90 Q N 0.889 120.714 119.800 0.041 0.000 2.382 90 Q HA 0.228 4.626 4.340 0.097 0.000 0.229 90 Q C -1.260 174.767 176.000 0.045 0.000 1.006 90 Q CA -1.781 54.068 55.803 0.077 0.000 0.916 90 Q CB -0.494 28.301 28.738 0.095 0.000 1.235 90 Q HN 0.645 8.780 8.270 -0.028 0.118 0.512 91 P HA -0.087 4.359 4.420 0.043 0.000 0.263 91 P C -1.480 175.849 177.300 0.048 0.000 1.276 91 P CA 0.456 63.580 63.100 0.041 0.000 0.986 91 P CB -0.722 30.997 31.700 0.031 0.000 1.105 92 K N 3.864 124.305 120.400 0.068 0.000 2.546 92 K HA 0.131 4.493 4.320 0.070 0.000 0.264 92 K C -1.745 174.937 176.600 0.137 0.000 0.937 92 K CA -0.818 55.521 56.287 0.087 0.000 0.833 92 K CB 3.502 36.046 32.500 0.073 0.000 1.378 92 K HN -0.168 8.129 8.250 0.078 0.000 0.432 93 N N 4.808 123.585 118.700 0.129 0.000 2.508 93 N HA -0.045 4.788 4.740 0.154 0.000 0.253 93 N C -0.971 174.653 175.510 0.189 0.000 1.145 93 N CA -0.216 52.915 53.050 0.136 0.000 0.973 93 N CB 0.194 38.716 38.487 0.059 0.000 1.305 93 N HN 0.043 8.485 8.380 0.102 0.000 0.506 94 W N 6.667 128.025 121.300 0.096 0.000 2.293 94 W HA -0.227 4.704 4.660 0.451 0.000 0.342 94 W C -1.690 174.761 176.519 -0.114 0.000 1.274 94 W CA 1.295 58.737 57.345 0.162 0.000 1.290 94 W CB 0.594 30.161 29.460 0.179 0.000 1.176 94 W HN -0.519 7.919 8.180 0.431 0.000 0.570 95 N N 6.022 123.843 118.700 -1.465 0.000 2.258 95 N HA 0.190 4.341 4.740 -0.982 0.000 0.299 95 N C -1.355 173.000 175.510 -1.926 0.000 1.047 95 N CA -0.964 51.169 53.050 -1.529 0.000 0.814 95 N CB 2.767 40.380 38.487 -1.458 0.000 1.413 95 N HN -0.092 7.255 8.380 -1.723 0.000 0.478 96 K N 1.890 121.455 120.400 -1.392 0.000 2.583 96 K HA 0.186 4.101 4.320 -0.954 -0.167 0.266 96 K C 0.371 176.625 176.600 -0.577 0.000 1.037 96 K CA 0.124 55.891 56.287 -0.866 0.000 0.996 96 K CB 1.344 33.685 32.500 -0.266 0.000 1.307 96 K HN 0.171 7.834 8.250 -0.979 0.000 0.502 97 D N -2.608 117.560 120.400 -0.388 0.000 3.077 97 D HA -0.349 4.105 4.640 -0.311 0.000 0.212 97 D C -0.672 174.889 176.300 -1.233 0.000 1.125 97 D CA 1.593 55.271 54.000 -0.536 0.000 0.970 97 D CB -0.906 39.701 40.800 -0.323 0.000 1.110 97 D HN 0.224 8.486 8.370 -0.179 0.000 0.419 98 G N -4.310 103.867 108.800 -1.039 0.000 2.148 98 G HA2 -0.358 3.285 3.960 -0.528 0.000 0.203 98 G HA3 -0.358 2.691 3.960 -1.519 0.000 0.203 98 G C -0.351 174.305 174.900 -0.405 0.000 0.993 98 G CA -0.207 44.337 45.100 -0.927 0.000 0.661 98 G HN -0.399 7.414 8.290 -0.635 0.096 0.518 99 Y N -3.245 116.734 120.300 -0.536 0.000 2.823 99 Y HA -0.580 3.873 4.550 -0.435 -0.164 0.067 99 Y C -2.091 173.596 175.900 -0.356 0.000 1.990 99 Y CA 1.103 58.961 58.100 -0.403 0.000 1.150 99 Y CB -1.471 36.828 38.460 -0.268 0.000 1.811 99 Y HN -0.416 7.426 8.280 -0.539 0.115 0.302 100 L N 1.408 122.423 121.223 -0.347 0.000 2.256 100 L HA 0.394 4.573 4.340 -0.268 0.000 0.261 100 L C -1.908 174.822 176.870 -0.235 0.000 1.022 100 L CA -2.309 52.352 54.840 -0.297 0.000 0.828 100 L CB 3.406 45.254 42.059 -0.351 0.000 1.374 100 L HN 0.533 8.904 8.230 -0.489 -0.434 0.436 101 K N 1.215 121.505 120.400 -0.182 0.000 2.646 101 K HA 0.236 4.479 4.320 -0.128 0.000 0.270 101 K C 0.231 176.753 176.600 -0.130 0.000 1.026 101 K CA -1.796 54.411 56.287 -0.133 0.000 1.043 101 K CB 0.854 33.298 32.500 -0.094 0.000 1.383 101 K HN 0.146 8.280 8.250 -0.194 0.000 0.513 102 K N 1.835 122.178 120.400 -0.095 0.000 2.243 102 K HA 0.069 4.331 4.320 -0.095 0.000 0.232 102 K C -1.330 175.231 176.600 -0.064 0.000 1.237 102 K CA 0.591 56.830 56.287 -0.080 0.000 1.161 102 K CB -2.467 29.996 32.500 -0.062 0.000 1.505 102 K HN 0.100 8.301 8.250 -0.082 0.000 0.271 103 L N 3.183 124.364 121.223 -0.070 0.000 2.388 103 L HA 0.399 4.722 4.340 -0.029 0.000 0.264 103 L C -1.631 175.232 176.870 -0.013 0.000 0.998 103 L CA -3.100 51.716 54.840 -0.040 0.000 0.817 103 L CB 1.357 43.386 42.059 -0.050 0.000 1.338 103 L HN -0.362 7.769 8.230 -0.095 0.043 0.414 104 P HA 0.088 4.520 4.420 0.019 0.000 0.302 104 P C -1.496 175.883 177.300 0.131 0.000 1.301 104 P CA -0.744 62.377 63.100 0.036 0.000 0.745 104 P CB 0.616 32.320 31.700 0.006 0.000 1.331 105 V N -1.077 118.895 119.914 0.098 0.000 3.295 105 V HA -0.086 4.271 4.120 0.395 0.000 0.308 105 V C -0.585 175.451 176.094 -0.096 0.000 1.068 105 V CA -1.137 61.230 62.300 0.112 0.000 1.062 105 V CB 1.905 33.743 31.823 0.024 0.000 1.162 105 V HN -0.136 8.077 8.190 0.038 0.000 0.456 106 D N 1.910 121.985 120.400 -0.541 0.000 2.357 106 D HA 0.067 4.500 4.640 -0.344 0.000 0.242 106 D C -1.680 174.402 176.300 -0.363 0.000 1.153 106 D CA -1.193 52.483 54.000 -0.541 0.000 0.918 106 D CB -1.125 39.192 40.800 -0.804 0.000 1.181 106 D HN -0.105 7.764 8.370 -0.834 0.000 0.435 107 P HA -0.133 4.017 4.420 -0.449 0.000 0.272 107 P C 0.042 177.049 177.300 -0.488 0.000 1.248 107 P CA 0.343 63.021 63.100 -0.704 0.000 0.799 107 P CB 0.515 31.458 31.700 -1.262 0.000 0.997 108 W N -5.491 115.782 121.300 -0.045 0.000 3.160 108 W HA -0.315 4.329 4.660 -0.027 0.000 0.299 108 W C 0.108 176.602 176.519 -0.042 0.000 1.141 108 W CA 0.559 57.882 57.345 -0.037 0.000 0.612 108 W CB -3.103 26.337 29.460 -0.034 0.000 2.186 108 W HN 0.499 8.413 8.180 -0.442 0.000 1.364 109 G N -3.924 104.920 108.800 0.074 0.000 2.166 109 G HA2 -0.503 3.454 3.960 -0.005 0.000 0.260 109 G HA3 -0.503 3.486 3.960 0.049 0.000 0.260 109 G C -0.847 174.077 174.900 0.040 0.000 0.986 109 G CA 0.217 45.340 45.100 0.038 0.000 0.683 109 G HN 0.179 8.376 8.290 -0.022 0.080 0.527 110 N N 1.216 119.954 118.700 0.062 0.000 2.529 110 N HA 0.260 5.019 4.740 0.032 0.000 0.278 110 N C -2.485 172.988 175.510 -0.063 0.000 1.146 110 N CA -2.236 50.833 53.050 0.032 0.000 0.980 110 N CB 1.045 39.594 38.487 0.104 0.000 1.124 110 N HN -0.627 7.774 8.380 0.119 0.050 0.458 111 P HA 0.112 4.518 4.420 -0.023 0.000 0.286 111 P C -1.286 176.000 177.300 -0.022 0.000 1.261 111 P CA -0.430 62.660 63.100 -0.018 0.000 0.821 111 P CB 1.551 33.273 31.700 0.037 0.000 1.013 112 Y N -0.914 119.447 120.300 0.101 0.000 2.497 112 Y HA -0.190 4.461 4.550 0.072 -0.058 0.334 112 Y C 0.493 176.447 175.900 0.089 0.000 1.199 112 Y CA 1.409 59.581 58.100 0.120 0.000 1.425 112 Y CB 0.307 38.870 38.460 0.172 0.000 1.291 112 Y HN 0.095 8.519 8.280 0.239 0.000 0.562 113 Q N 3.681 123.531 119.800 0.083 0.000 2.368 113 Q HA 0.302 4.476 4.340 -0.276 0.000 0.256 113 Q C -1.613 174.367 176.000 -0.034 0.000 0.980 113 Q CA -2.014 53.665 55.803 -0.206 0.000 0.887 113 Q CB -0.123 28.237 28.738 -0.629 0.000 1.221 113 Q HN 0.836 9.156 8.270 0.083 0.000 0.458 114 Y N 0.433 120.719 120.300 -0.023 0.000 2.328 114 Y HA 0.551 5.147 4.550 0.077 0.000 0.333 114 Y C -1.635 174.278 175.900 0.022 0.000 0.958 114 Y CA -2.267 55.848 58.100 0.024 0.000 1.167 114 Y CB 1.132 39.591 38.460 -0.001 0.000 1.151 114 Y HN -0.007 7.869 8.280 -0.674 0.000 0.470 115 L N 2.270 123.575 121.223 0.136 0.000 2.354 115 L HA 0.384 4.737 4.340 0.021 0.000 0.264 115 L C -1.298 175.638 176.870 0.111 0.000 1.008 115 L CA -1.871 53.013 54.840 0.074 0.000 0.819 115 L CB 4.540 46.633 42.059 0.058 0.000 1.339 115 L HN 0.599 8.963 8.230 0.223 0.000 0.420 116 A N 0.182 123.041 122.820 0.065 0.000 2.326 116 A HA 0.497 4.894 4.320 0.127 0.000 0.303 116 A C -2.667 174.932 177.584 0.025 0.000 1.164 116 A CA -2.860 49.222 52.037 0.074 0.000 0.929 116 A CB -0.253 18.784 19.000 0.062 0.000 1.363 116 A HN -0.122 8.050 8.150 0.037 0.000 0.498 117 P HA -0.020 4.600 4.420 -0.109 -0.265 0.255 117 P C -0.275 176.984 177.300 -0.069 0.000 1.173 117 P CA 0.456 63.527 63.100 -0.048 0.000 0.780 117 P CB -0.392 31.302 31.700 -0.010 0.000 0.758 118 G N 4.247 112.965 108.800 -0.138 0.000 2.558 118 G HA2 0.038 3.944 3.960 -0.090 0.000 0.218 118 G HA3 0.038 3.974 3.960 -0.189 -0.090 0.218 118 G C -0.856 173.972 174.900 -0.121 0.000 1.567 118 G CA 0.259 45.278 45.100 -0.135 0.000 0.950 118 G HN -0.260 8.043 8.290 -0.204 -0.136 0.517 119 T N 2.683 117.141 114.554 -0.160 0.000 2.821 119 T HA 0.243 4.544 4.350 -0.082 0.000 0.307 119 T C 0.067 174.695 174.700 -0.119 0.000 1.034 119 T CA -0.410 61.620 62.100 -0.116 0.000 0.953 119 T CB -0.199 68.605 68.868 -0.108 0.000 0.968 119 T HN -0.091 8.011 8.240 -0.230 0.000 0.462 120 K N 3.331 123.684 120.400 -0.080 0.000 3.376 120 K HA -0.346 3.953 4.320 -0.034 0.000 0.326 120 K C -0.350 176.205 176.600 -0.075 0.000 0.744 120 K CA 1.734 57.986 56.287 -0.058 0.000 1.436 120 K CB -1.818 30.655 32.500 -0.044 0.000 1.298 120 K HN 0.595 8.808 8.250 -0.062 0.000 0.463 121 G N -0.324 108.391 108.800 -0.141 0.000 2.335 121 G HA2 0.439 4.423 3.960 -0.120 0.000 0.316 121 G HA3 0.439 4.250 3.960 -0.248 0.000 0.316 121 G C -2.034 172.746 174.900 -0.200 0.000 1.129 121 G CA -2.013 42.979 45.100 -0.180 0.000 0.899 121 G HN -0.728 7.344 8.290 -0.180 0.110 0.448 122 P HA -0.211 4.166 4.420 -0.073 0.000 0.219 122 P C -1.465 175.731 177.300 -0.173 0.000 1.147 122 P CA 1.650 64.627 63.100 -0.205 0.000 0.821 122 P CB 0.296 31.816 31.700 -0.301 0.000 0.771 123 F N -9.784 110.016 119.950 -0.249 0.000 2.773 123 F HA 0.125 4.530 4.527 -0.160 0.026 0.314 123 F C -2.962 172.778 175.800 -0.100 0.000 1.160 123 F CA -1.684 56.218 58.000 -0.164 0.000 0.920 123 F CB 1.570 40.475 39.000 -0.158 0.000 1.323 123 F HN -0.834 7.121 8.300 -0.489 0.051 0.457 124 D N 0.764 121.275 120.400 0.184 0.000 2.476 124 D HA 0.535 5.205 4.640 0.051 0.000 0.251 124 D C -2.034 174.570 176.300 0.506 0.000 1.291 124 D CA 0.448 54.521 54.000 0.122 0.000 0.939 124 D CB 3.037 43.719 40.800 -0.197 0.000 1.221 124 D HN 0.287 8.736 8.370 0.293 0.097 0.567 125 L N -0.230 121.460 121.223 0.778 0.000 2.422 125 L HA 1.086 5.874 4.340 0.508 -0.143 0.264 125 L C -2.447 174.849 176.870 0.709 0.000 0.984 125 L CA -1.143 54.068 54.840 0.618 0.000 0.819 125 L CB 3.032 45.354 42.059 0.438 0.000 1.330 125 L HN -0.335 8.488 8.230 0.988 0.000 0.410 126 Y N -4.321 116.206 120.300 0.377 0.000 2.779 126 Y HA 0.532 5.361 4.550 0.303 -0.097 0.340 126 Y C -2.769 173.317 175.900 0.310 0.000 1.252 126 Y CA -1.329 56.966 58.100 0.325 0.000 1.072 126 Y CB 1.832 40.478 38.460 0.310 0.000 1.343 126 Y HN 1.003 9.434 8.280 0.251 0.000 0.450 127 S N -1.086 114.822 115.700 0.347 0.000 2.566 127 S HA 0.730 5.429 4.470 0.033 -0.209 0.298 127 S C -0.649 174.106 174.600 0.259 0.000 1.083 127 S CA -0.990 57.316 58.200 0.176 0.000 0.978 127 S CB 3.287 66.553 63.200 0.111 0.000 1.073 127 S HN 0.564 9.018 8.310 0.445 0.124 0.491 128 L N 1.358 122.677 121.223 0.161 0.000 2.464 128 L HA -0.111 4.346 4.340 0.194 0.000 0.264 128 L C 0.328 177.216 176.870 0.030 0.000 1.199 128 L CA 0.035 54.953 54.840 0.129 0.000 0.818 128 L CB 0.486 42.582 42.059 0.062 0.000 1.102 128 L HN 0.148 8.630 8.230 0.081 -0.204 0.473 129 G N -2.440 106.279 108.800 -0.135 0.000 2.621 129 G HA2 0.082 3.697 3.960 -0.614 0.000 0.271 129 G HA3 0.082 3.739 3.960 -0.373 0.080 0.271 129 G C -0.110 174.276 174.900 -0.857 0.000 1.236 129 G CA -0.909 43.896 45.100 -0.491 0.000 0.958 129 G HN -0.288 7.964 8.290 -0.064 0.000 0.512 130 A N -0.952 121.028 122.820 -1.400 0.000 2.024 130 A HA -0.253 2.838 4.320 -2.048 0.000 0.220 130 A C 0.291 177.537 177.584 -0.565 0.000 1.164 130 A CA 2.740 53.920 52.037 -1.428 0.000 0.643 130 A CB -0.103 18.187 19.000 -1.183 0.000 0.806 130 A HN 0.652 7.907 8.150 -1.313 0.107 0.451 131 D N -3.355 116.814 120.400 -0.386 0.000 2.339 131 D HA -0.002 4.534 4.640 -0.173 0.000 0.217 131 D C 0.470 176.686 176.300 -0.139 0.000 1.050 131 D CA -0.681 53.198 54.000 -0.203 0.000 0.856 131 D CB 0.156 40.863 40.800 -0.155 0.000 0.922 131 D HN -0.260 7.809 8.370 -0.426 0.045 0.518 132 G N -0.790 107.918 108.800 -0.154 0.000 2.198 132 G HA2 -0.384 3.541 3.960 -0.058 0.000 0.257 132 G HA3 -0.384 3.545 3.960 -0.051 0.000 0.257 132 G C -1.712 173.162 174.900 -0.044 0.000 1.042 132 G CA 0.471 45.528 45.100 -0.073 0.000 0.791 132 G HN -0.112 7.837 8.290 -0.243 0.194 0.502 133 K N -1.271 119.095 120.400 -0.056 0.000 2.469 133 K HA 0.322 4.644 4.320 0.003 0.000 0.254 133 K C -1.922 174.680 176.600 0.003 0.000 0.939 133 K CA -1.433 54.842 56.287 -0.021 0.000 0.812 133 K CB 2.705 35.183 32.500 -0.037 0.000 1.301 133 K HN -0.576 7.613 8.250 -0.102 0.000 0.433 134 E N 2.542 122.769 120.200 0.044 0.000 2.044 134 E HA 0.155 4.543 4.350 0.063 0.000 0.282 134 E C -1.127 175.477 176.600 0.006 0.000 1.031 134 E CA -0.928 55.506 56.400 0.056 0.000 0.824 134 E CB -0.831 28.939 29.700 0.116 0.000 1.076 134 E HN 0.259 8.648 8.360 0.048 0.000 0.395 135 G N 2.216 111.009 108.800 -0.011 0.000 2.749 135 G HA2 0.140 4.089 3.960 -0.019 0.000 0.300 135 G HA3 0.140 4.084 3.960 -0.027 0.000 0.300 135 G C -2.100 172.785 174.900 -0.026 0.000 1.352 135 G CA -0.716 44.371 45.100 -0.022 0.000 0.789 135 G HN -0.314 8.049 8.290 -0.010 -0.078 0.509 136 G N -2.579 106.205 108.800 -0.026 0.000 2.417 136 G HA2 0.573 4.517 3.960 -0.027 0.000 0.320 136 G HA3 0.573 4.519 3.960 -0.023 0.000 0.320 136 G C -1.789 173.094 174.900 -0.028 0.000 1.204 136 G CA -0.090 44.994 45.100 -0.026 0.000 0.923 136 G HN 0.067 8.342 8.290 -0.025 0.000 0.466 137 S N 2.304 117.988 115.700 -0.027 0.000 2.655 137 S HA 0.070 4.526 4.470 -0.023 0.000 0.263 137 S C -1.006 173.583 174.600 -0.019 0.000 1.091 137 S CA -0.398 57.785 58.200 -0.028 0.000 0.865 137 S CB 1.373 64.546 63.200 -0.045 0.000 1.146 137 S HN -0.317 7.979 8.310 -0.024 0.000 0.482 138 D N 2.654 123.046 120.400 -0.013 0.000 2.178 138 D HA 0.084 4.733 4.640 0.014 0.000 0.217 138 D C 0.545 176.857 176.300 0.019 0.000 0.992 138 D CA 2.438 56.443 54.000 0.009 0.000 0.895 138 D CB 0.247 41.057 40.800 0.017 0.000 1.031 138 D HN 0.465 8.824 8.370 -0.018 0.000 0.453 139 N N -3.797 114.902 118.700 -0.001 0.000 2.299 139 N HA -0.071 4.715 4.740 0.076 0.000 0.187 139 N C -0.799 174.571 175.510 -0.234 0.000 1.099 139 N CA 1.699 54.736 53.050 -0.022 0.000 0.867 139 N CB 0.708 39.231 38.487 0.060 0.000 0.974 139 N HN -0.015 8.358 8.380 -0.011 0.000 0.477 140 D N -1.780 118.519 120.400 -0.168 0.000 2.363 140 D HA 0.037 4.487 4.640 -0.317 0.000 0.214 140 D C -1.460 174.756 176.300 -0.140 0.000 1.093 140 D CA -0.026 53.853 54.000 -0.202 0.000 0.837 140 D CB 0.047 40.766 40.800 -0.137 0.000 0.948 140 D HN 0.056 8.315 8.370 -0.098 0.052 0.507 141 A N -1.237 121.525 122.820 -0.096 0.000 2.286 141 A HA 0.082 4.471 4.320 -0.041 -0.093 0.286 141 A C -1.650 175.927 177.584 -0.011 0.000 1.097 141 A CA -1.190 50.822 52.037 -0.042 0.000 0.821 141 A CB 2.021 21.012 19.000 -0.016 0.000 1.076 141 A HN -0.892 7.116 8.150 -0.092 0.086 0.490 142 D N -0.499 119.917 120.400 0.027 0.000 2.348 142 D HA -0.034 4.806 4.640 0.153 -0.108 0.253 142 D C -0.102 176.273 176.300 0.125 0.000 1.161 142 D CA -0.051 54.021 54.000 0.121 0.000 0.876 142 D CB 0.655 41.533 40.800 0.131 0.000 1.160 142 D HN -0.193 8.179 8.370 0.004 0.000 0.459 143 I N -2.597 118.098 120.570 0.209 0.000 2.354 143 I HA 0.536 4.763 4.170 0.095 0.000 0.286 143 I C -1.649 174.611 176.117 0.239 0.000 1.007 143 I CA -1.601 59.807 61.300 0.180 0.000 1.167 143 I CB 0.926 39.051 38.000 0.208 0.000 1.320 143 I HN 0.340 8.712 8.210 0.270 0.000 0.458 144 G N 4.216 113.102 108.800 0.142 0.000 2.548 144 G HA2 0.504 4.608 3.960 0.241 0.000 0.301 144 G HA3 0.504 4.815 3.960 0.367 -0.131 0.301 144 G C -2.614 172.253 174.900 -0.056 0.000 1.349 144 G CA 0.060 45.273 45.100 0.188 0.000 0.792 144 G HN -0.085 8.217 8.290 0.020 0.000 0.481 145 N N -4.085 114.617 118.700 0.003 0.000 2.591 145 N HA 0.430 4.801 4.740 -0.615 0.000 0.263 145 N C -2.716 172.834 175.510 0.067 0.000 1.308 145 N CA -0.989 51.943 53.050 -0.196 0.000 0.837 145 N CB 3.408 41.848 38.487 -0.078 0.000 1.548 145 N HN 0.285 8.799 8.380 0.224 0.000 0.493 146 W N -4.368 116.905 121.300 -0.045 0.000 2.923 146 W HA 0.369 4.803 4.660 -0.375 0.000 0.373 146 W C -2.589 173.590 176.519 -0.568 0.000 1.205 146 W CA -0.793 56.312 57.345 -0.400 0.000 1.180 146 W CB 1.124 30.359 29.460 -0.375 0.000 1.477 146 W HN -0.055 7.769 8.180 -0.594 0.000 0.581 147 D N 1.149 121.116 120.400 -0.722 0.000 2.646 147 D HA 0.203 4.761 4.640 -0.137 0.000 0.245 147 D C -1.695 174.446 176.300 -0.265 0.000 1.099 147 D CA -0.243 53.531 54.000 -0.378 0.000 0.849 147 D CB 3.825 44.471 40.800 -0.256 0.000 1.448 147 D HN 0.049 7.466 8.370 -1.587 0.000 0.489 148 N N 0.000 118.664 118.700 -0.061 0.000 1.763 148 N HA 0.000 4.696 4.740 -0.074 0.000 0.220 148 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 148 N CB 0.000 38.502 38.487 0.025 0.000 1.341 148 N HN 0.000 8.367 8.380 -0.022 0.000 0.667