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 2bky_1_Y DATA FIRST_RESID 4 DATA SEQUENCE KLNEIVVRKT KNVEDHVLDV IVLFNQGIDE VILKGTGREI SKAVDVYNSL DATA SEQUENCE KDRLGDGVQL VNVQTGSEVR DRRRISYILL RLKRVY 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 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 4 K C 0.000 176.599 176.600 -0.001 0.000 0.988 4 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 4 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 5 L N -0.409 120.816 121.223 0.004 0.000 2.261 5 L HA -0.127 4.213 4.340 0.000 0.000 0.216 5 L C 1.235 178.113 176.870 0.013 0.000 1.114 5 L CA 2.205 57.050 54.840 0.009 0.000 0.777 5 L CB -0.356 41.711 42.059 0.013 0.000 0.910 5 L HN 0.678 8.908 8.230 -0.000 0.000 0.440 6 N N -0.450 118.258 118.700 0.013 0.000 2.181 6 N HA 0.008 4.748 4.740 0.000 0.000 0.207 6 N C 0.136 175.652 175.510 0.010 0.000 1.182 6 N CA -0.098 52.964 53.050 0.021 0.000 0.893 6 N CB 0.162 38.667 38.487 0.031 0.000 1.032 6 N HN 0.651 9.031 8.380 -0.000 0.000 0.513 7 E N 1.020 121.219 120.200 -0.003 0.000 2.197 7 E HA 0.340 4.690 4.350 0.000 0.000 0.281 7 E C -0.793 175.798 176.600 -0.016 0.000 0.995 7 E CA -0.525 55.867 56.400 -0.014 0.000 0.808 7 E CB 1.033 30.717 29.700 -0.027 0.000 1.093 7 E HN 0.130 8.490 8.360 -0.000 0.000 0.394 8 I N 5.114 125.670 120.570 -0.022 0.000 2.355 8 I HA 0.204 4.374 4.170 0.000 0.000 0.288 8 I C -0.526 175.569 176.117 -0.037 0.000 0.999 8 I CA -0.973 60.314 61.300 -0.022 0.000 1.163 8 I CB 1.693 39.677 38.000 -0.027 0.000 1.316 8 I HN 0.337 8.547 8.210 -0.000 0.000 0.454 9 V N 7.470 127.372 119.914 -0.020 0.000 2.385 9 V HA 0.139 4.259 4.120 0.000 0.000 0.269 9 V C 0.449 176.529 176.094 -0.023 0.000 1.043 9 V CA -0.560 61.724 62.300 -0.026 0.000 0.906 9 V CB 1.566 33.382 31.823 -0.012 0.000 0.995 9 V HN 0.388 8.578 8.190 -0.000 0.000 0.467 10 V N 7.627 127.484 119.914 -0.094 0.000 2.479 10 V HA 0.188 4.308 4.120 0.000 0.000 0.281 10 V C 0.821 176.931 176.094 0.027 0.000 1.031 10 V CA -0.272 61.908 62.300 -0.201 0.000 1.038 10 V CB 0.194 31.842 31.823 -0.292 0.000 0.981 10 V HN 0.755 8.945 8.190 -0.000 0.000 0.478 11 R N 4.159 124.816 120.500 0.262 0.000 2.410 11 R HA 0.251 4.591 4.340 0.000 0.000 0.288 11 R C 1.178 177.574 176.300 0.159 0.000 1.051 11 R CA -0.616 55.592 56.100 0.180 0.000 1.021 11 R CB 1.175 31.561 30.300 0.143 0.000 1.032 11 R HN 0.618 8.888 8.270 -0.000 0.000 0.481 12 K N 1.053 121.503 120.400 0.084 0.000 2.097 12 K HA -0.124 4.196 4.320 0.000 0.000 0.206 12 K C 1.351 177.981 176.600 0.049 0.000 1.049 12 K CA 1.925 58.250 56.287 0.063 0.000 0.933 12 K CB 0.110 32.633 32.500 0.038 0.000 0.717 12 K HN 0.708 8.958 8.250 -0.000 0.000 0.442 13 T N -1.449 113.124 114.554 0.032 0.000 3.129 13 T HA 0.136 4.487 4.350 0.000 0.000 0.251 13 T C 0.393 175.075 174.700 -0.029 0.000 1.117 13 T CA -0.064 62.037 62.100 0.003 0.000 1.034 13 T CB 0.133 68.999 68.868 -0.003 0.000 0.968 13 T HN -0.013 8.227 8.240 -0.000 0.000 0.526 14 K N 2.740 123.109 120.400 -0.050 0.000 2.182 14 K HA 0.387 4.707 4.320 0.000 0.000 0.262 14 K C -0.269 176.268 176.600 -0.104 0.000 0.957 14 K CA -0.725 55.452 56.287 -0.184 0.000 0.842 14 K CB 1.294 33.484 32.500 -0.516 0.000 1.099 14 K HN 0.399 8.649 8.250 -0.000 0.000 0.438 15 N N -0.280 118.363 118.700 -0.094 0.000 2.364 15 N HA 0.012 4.752 4.740 0.000 0.000 0.264 15 N C 1.001 176.544 175.510 0.055 0.000 1.263 15 N CA -0.556 52.492 53.050 -0.004 0.000 0.959 15 N CB 0.065 38.545 38.487 -0.011 0.000 1.204 15 N HN 0.117 8.497 8.380 -0.000 0.000 0.550 16 V N -0.625 119.342 119.914 0.089 0.000 2.255 16 V HA -0.215 3.905 4.120 0.000 0.000 0.247 16 V C 2.352 178.499 176.094 0.087 0.000 1.051 16 V CA 2.349 64.724 62.300 0.125 0.000 1.018 16 V CB -1.080 30.783 31.823 0.067 0.000 0.641 16 V HN 0.826 9.016 8.190 -0.000 0.000 0.445 17 E N 0.307 120.524 120.200 0.027 0.000 2.150 17 E HA -0.205 4.145 4.350 0.000 0.000 0.193 17 E C 1.773 178.363 176.600 -0.016 0.000 0.985 17 E CA 1.267 57.671 56.400 0.006 0.000 0.814 17 E CB -0.358 29.338 29.700 -0.007 0.000 0.752 17 E HN 0.583 8.943 8.360 -0.000 0.000 0.466 18 D N -0.399 119.966 120.400 -0.059 0.000 2.116 18 D HA -0.189 4.451 4.640 0.000 0.000 0.193 18 D C 1.739 177.967 176.300 -0.119 0.000 0.998 18 D CA 1.562 55.484 54.000 -0.129 0.000 0.836 18 D CB -0.450 40.200 40.800 -0.249 0.000 0.951 18 D HN 0.488 8.858 8.370 -0.000 0.000 0.449 19 H N -0.473 118.580 119.070 -0.028 0.000 2.389 19 H HA -0.005 4.551 4.556 -0.000 0.000 0.299 19 H C 2.276 177.570 175.328 -0.056 0.000 1.081 19 H CA 0.684 56.709 56.048 -0.037 0.000 1.345 19 H CB 0.049 29.796 29.762 -0.025 0.000 1.393 19 H HN -0.067 8.213 8.280 -0.000 0.000 0.520 20 V N 0.926 120.888 119.914 0.079 0.000 2.287 20 V HA -0.274 3.846 4.120 0.000 0.000 0.248 20 V C 2.305 178.378 176.094 -0.035 0.000 1.053 20 V CA 1.787 64.090 62.300 0.005 0.000 1.027 20 V CB -0.545 31.280 31.823 0.003 0.000 0.646 20 V HN 0.374 8.564 8.190 -0.000 0.000 0.447 21 L N -0.372 120.835 121.223 -0.026 0.000 2.093 21 L HA -0.163 4.177 4.340 0.000 0.000 0.208 21 L C 2.377 179.215 176.870 -0.053 0.000 1.085 21 L CA 1.370 56.187 54.840 -0.038 0.000 0.755 21 L CB -0.807 41.233 42.059 -0.031 0.000 0.904 21 L HN 0.336 8.566 8.230 -0.000 0.000 0.435 22 D N -0.084 120.288 120.400 -0.047 0.000 2.123 22 D HA -0.164 4.476 4.640 0.000 0.000 0.196 22 D C 2.306 178.539 176.300 -0.111 0.000 0.992 22 D CA 1.250 55.218 54.000 -0.052 0.000 0.833 22 D CB -0.157 40.635 40.800 -0.013 0.000 0.954 22 D HN 0.136 8.506 8.370 -0.000 0.000 0.455 23 V N 1.389 121.201 119.914 -0.169 0.000 2.379 23 V HA -0.167 3.953 4.120 0.000 0.000 0.245 23 V C 2.464 178.252 176.094 -0.510 0.000 1.044 23 V CA 0.736 62.803 62.300 -0.388 0.000 1.036 23 V CB -0.134 31.422 31.823 -0.446 0.000 0.664 23 V HN 0.160 8.350 8.190 -0.000 0.000 0.453 24 I N 0.021 120.429 120.570 -0.271 0.000 2.226 24 I HA -0.199 3.971 4.170 0.000 0.000 0.245 24 I C 2.668 178.761 176.117 -0.040 0.000 1.100 24 I CA 1.637 62.866 61.300 -0.118 0.000 1.374 24 I CB -1.107 36.880 38.000 -0.022 0.000 1.057 24 I HN 0.258 8.469 8.210 -0.000 0.000 0.413 25 V N 1.294 121.178 119.914 -0.050 0.000 2.392 25 V HA -0.256 3.864 4.120 0.000 0.000 0.249 25 V C 2.490 178.589 176.094 0.007 0.000 1.059 25 V CA 1.659 63.953 62.300 -0.010 0.000 1.051 25 V CB -0.172 31.643 31.823 -0.014 0.000 0.658 25 V HN 0.307 8.497 8.190 -0.000 0.000 0.455 26 L N -1.221 119.978 121.223 -0.040 0.000 2.027 26 L HA -0.102 4.238 4.340 0.000 0.000 0.206 26 L C 2.524 179.491 176.870 0.162 0.000 1.074 26 L CA 1.564 56.413 54.840 0.014 0.000 0.745 26 L CB -0.810 41.216 42.059 -0.054 0.000 0.898 26 L HN 0.276 8.506 8.230 -0.000 0.000 0.433 27 F N 0.753 120.718 119.950 0.024 0.000 2.161 27 F HA -0.206 4.321 4.527 0.000 0.000 0.300 27 F C 2.417 178.239 175.800 0.038 0.000 1.089 27 F CA 0.944 58.960 58.000 0.027 0.000 1.282 27 F CB -1.212 37.793 39.000 0.009 0.000 1.010 27 F HN 0.196 8.496 8.300 -0.000 0.000 0.485 28 N N 0.112 118.940 118.700 0.213 0.000 2.381 28 N HA -0.135 4.605 4.740 0.000 0.000 0.182 28 N C 1.476 177.048 175.510 0.103 0.000 1.025 28 N CA 0.703 53.831 53.050 0.130 0.000 0.888 28 N CB -0.404 38.136 38.487 0.088 0.000 0.965 28 N HN 0.455 8.835 8.380 -0.000 0.000 0.438 29 Q N -0.937 118.926 119.800 0.106 0.000 2.360 29 Q HA 0.230 4.570 4.340 0.000 0.000 0.202 29 Q C 0.556 176.610 176.000 0.089 0.000 0.915 29 Q CA 0.258 56.109 55.803 0.081 0.000 0.943 29 Q CB 0.553 29.330 28.738 0.065 0.000 1.064 29 Q HN 0.383 8.653 8.270 -0.000 0.000 0.511 30 G N 0.644 109.516 108.800 0.120 0.000 2.159 30 G HA2 -0.193 3.767 3.960 0.000 0.000 0.227 30 G HA3 -0.193 3.767 3.960 0.000 0.000 0.227 30 G C 0.053 175.033 174.900 0.134 0.000 0.986 30 G CA -0.522 44.647 45.100 0.115 0.000 0.651 30 G HN 0.211 8.501 8.290 -0.000 0.000 0.523 31 I N 1.589 122.264 120.570 0.175 0.000 2.556 31 I HA 0.204 4.374 4.170 0.000 0.000 0.284 31 I C 0.880 177.137 176.117 0.234 0.000 1.114 31 I CA 0.375 61.794 61.300 0.198 0.000 1.418 31 I CB 0.804 38.927 38.000 0.205 0.000 1.394 31 I HN 0.061 8.271 8.210 -0.000 0.000 0.552 32 D N 3.507 123.997 120.400 0.150 0.000 2.423 32 D HA 0.096 4.736 4.640 0.000 0.000 0.208 32 D C 0.415 176.738 176.300 0.038 0.000 1.068 32 D CA 0.122 54.143 54.000 0.035 0.000 0.860 32 D CB 1.031 41.883 40.800 0.087 0.000 0.992 32 D HN 0.701 9.071 8.370 -0.000 0.000 0.504 33 E N 0.044 120.343 120.200 0.166 0.000 2.308 33 E HA 0.484 4.834 4.350 0.000 0.000 0.275 33 E C -1.428 175.291 176.600 0.198 0.000 0.890 33 E CA -0.620 55.882 56.400 0.170 0.000 0.754 33 E CB 2.444 32.197 29.700 0.089 0.000 1.207 33 E HN 0.115 8.475 8.360 -0.000 0.000 0.426 34 V N 0.802 120.830 119.914 0.190 0.000 3.078 34 V HA 0.680 4.800 4.120 0.000 0.000 0.311 34 V C -0.808 175.326 176.094 0.065 0.000 1.138 34 V CA -0.851 61.511 62.300 0.103 0.000 1.007 34 V CB 1.767 33.621 31.823 0.052 0.000 1.045 34 V HN 0.670 8.860 8.190 -0.000 0.000 0.432 35 I N 3.248 123.835 120.570 0.028 0.000 2.389 35 I HA 0.441 4.611 4.170 0.000 0.000 0.288 35 I C -0.524 175.588 176.117 -0.008 0.000 0.999 35 I CA -0.530 60.776 61.300 0.010 0.000 1.129 35 I CB 1.750 39.749 38.000 -0.002 0.000 1.288 35 I HN 0.482 8.692 8.210 -0.000 0.000 0.444 36 L N 6.728 127.945 121.223 -0.010 0.000 2.331 36 L HA 0.405 4.745 4.340 0.000 0.000 0.278 36 L C 0.070 176.923 176.870 -0.029 0.000 1.106 36 L CA -0.230 54.592 54.840 -0.030 0.000 0.824 36 L CB 0.673 42.718 42.059 -0.023 0.000 1.142 36 L HN 0.537 8.767 8.230 -0.000 0.000 0.443 37 K N 2.305 122.680 120.400 -0.042 0.000 2.376 37 K HA 0.648 4.968 4.320 0.000 0.000 0.257 37 K C -0.576 176.008 176.600 -0.025 0.000 0.939 37 K CA -0.462 55.808 56.287 -0.028 0.000 0.809 37 K CB 1.885 34.350 32.500 -0.057 0.000 1.121 37 K HN 0.724 8.974 8.250 -0.000 0.000 0.425 38 G N 1.656 110.464 108.800 0.013 0.000 2.513 38 G HA2 0.490 4.450 3.960 0.000 0.000 0.317 38 G HA3 0.490 4.450 3.960 0.000 0.000 0.317 38 G C -0.861 174.077 174.900 0.063 0.000 1.277 38 G CA -0.606 44.502 45.100 0.014 0.000 0.955 38 G HN 0.581 8.871 8.290 -0.000 0.000 0.484 39 T N -0.990 113.595 114.554 0.052 0.000 2.908 39 T HA 0.774 5.124 4.350 0.000 0.000 0.290 39 T C 1.072 175.799 174.700 0.045 0.000 1.034 39 T CA 0.548 62.692 62.100 0.074 0.000 1.010 39 T CB 1.556 70.466 68.868 0.070 0.000 1.068 39 T HN 2.297 10.537 8.240 -0.000 0.000 0.481 40 G N 2.573 111.398 108.800 0.042 0.000 2.611 40 G HA2 -0.346 3.614 3.960 0.000 0.000 0.301 40 G HA3 -0.346 3.614 3.960 0.000 0.000 0.301 40 G C 0.852 175.764 174.900 0.020 0.000 1.233 40 G CA 0.480 45.596 45.100 0.026 0.000 0.993 40 G HN 0.938 9.228 8.290 -0.000 0.000 0.553 41 R N 0.970 121.481 120.500 0.018 0.000 2.285 41 R HA 0.044 4.384 4.340 0.000 0.000 0.213 41 R C 2.055 178.366 176.300 0.018 0.000 1.068 41 R CA 1.339 57.449 56.100 0.017 0.000 1.004 41 R CB -0.116 30.193 30.300 0.016 0.000 0.873 41 R HN 0.518 8.788 8.270 -0.000 0.000 0.467 42 E N 0.406 120.618 120.200 0.020 0.000 2.502 42 E HA 0.005 4.355 4.350 0.000 0.000 0.194 42 E C 1.404 178.007 176.600 0.006 0.000 1.062 42 E CA 0.257 56.665 56.400 0.014 0.000 0.867 42 E CB 0.001 29.708 29.700 0.012 0.000 0.888 42 E HN 0.302 8.662 8.360 -0.000 0.000 0.510 43 I N 0.526 121.105 120.570 0.014 0.000 2.127 43 I HA -0.347 3.823 4.170 0.000 0.000 0.241 43 I C 2.296 178.420 176.117 0.011 0.000 1.075 43 I CA 1.608 62.916 61.300 0.014 0.000 1.334 43 I CB -0.431 37.577 38.000 0.013 0.000 1.040 43 I HN 0.189 8.399 8.210 -0.000 0.000 0.405 44 S N 0.737 116.445 115.700 0.013 0.000 2.382 44 S HA -0.282 4.188 4.470 0.000 0.000 0.228 44 S C 2.050 176.661 174.600 0.019 0.000 1.027 44 S CA 1.491 59.701 58.200 0.017 0.000 0.991 44 S CB -0.452 62.758 63.200 0.016 0.000 0.823 44 S HN 0.402 8.712 8.310 -0.000 0.000 0.469 45 K N 1.559 121.966 120.400 0.013 0.000 2.097 45 K HA 0.024 4.344 4.320 0.000 0.000 0.206 45 K C 2.323 178.912 176.600 -0.019 0.000 1.049 45 K CA 1.084 57.376 56.287 0.008 0.000 0.933 45 K CB -0.661 31.846 32.500 0.013 0.000 0.717 45 K HN 0.457 8.707 8.250 -0.000 0.000 0.442 46 A N 0.600 123.400 122.820 -0.033 0.000 1.902 46 A HA -0.121 4.199 4.320 0.000 0.000 0.217 46 A C 2.216 179.820 177.584 0.034 0.000 1.181 46 A CA 1.717 53.732 52.037 -0.037 0.000 0.623 46 A CB -0.667 18.316 19.000 -0.029 0.000 0.818 46 A HN 0.173 8.322 8.150 -0.000 0.000 0.443 47 V N 0.662 120.608 119.914 0.052 0.000 2.343 47 V HA -0.250 3.870 4.120 0.000 0.000 0.247 47 V C 2.170 178.338 176.094 0.124 0.000 1.051 47 V CA 2.281 64.649 62.300 0.114 0.000 1.036 47 V CB -0.868 31.004 31.823 0.081 0.000 0.654 47 V HN 0.492 8.682 8.190 -0.000 0.000 0.451 48 D N 0.084 120.522 120.400 0.063 0.000 2.123 48 D HA -0.137 4.503 4.640 0.000 0.000 0.196 48 D C 2.161 178.479 176.300 0.030 0.000 0.992 48 D CA 1.298 55.321 54.000 0.039 0.000 0.833 48 D CB -0.341 40.478 40.800 0.031 0.000 0.954 48 D HN 0.330 8.700 8.370 -0.000 0.000 0.455 49 V N 0.685 120.622 119.914 0.039 0.000 2.307 49 V HA -0.262 3.858 4.120 0.000 0.000 0.245 49 V C 2.220 178.341 176.094 0.044 0.000 1.045 49 V CA 1.453 63.772 62.300 0.032 0.000 1.024 49 V CB -0.720 31.101 31.823 -0.003 0.000 0.651 49 V HN 0.187 8.377 8.190 -0.000 0.000 0.449 50 Y N 2.070 122.364 120.300 -0.010 0.000 2.114 50 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 50 Y C 2.463 178.370 175.900 0.012 0.000 1.165 50 Y CA 2.132 60.234 58.100 0.004 0.000 1.148 50 Y CB -0.616 37.846 38.460 0.004 0.000 0.972 50 Y HN 0.260 8.540 8.280 -0.000 0.000 0.504 51 N N -0.281 118.217 118.700 -0.337 0.000 2.166 51 N HA -0.183 4.557 4.740 0.000 0.000 0.186 51 N C 2.166 177.515 175.510 -0.268 0.000 1.019 51 N CA 1.405 54.207 53.050 -0.413 0.000 0.856 51 N CB -0.560 37.845 38.487 -0.136 0.000 0.993 51 N HN 0.446 8.826 8.380 -0.000 0.000 0.426 52 S N 0.470 116.083 115.700 -0.145 0.000 2.383 52 S HA 0.085 4.555 4.470 0.000 0.000 0.227 52 S C 2.043 176.589 174.600 -0.090 0.000 1.026 52 S CA 0.421 58.568 58.200 -0.089 0.000 0.981 52 S CB -0.105 63.073 63.200 -0.037 0.000 0.818 52 S HN 0.190 8.500 8.310 -0.000 0.000 0.472 53 L N 0.908 122.074 121.223 -0.095 0.000 2.046 53 L HA -0.079 4.261 4.340 0.000 0.000 0.208 53 L C 2.624 179.444 176.870 -0.084 0.000 1.077 53 L CA 1.468 56.279 54.840 -0.048 0.000 0.747 53 L CB -0.397 41.671 42.059 0.014 0.000 0.896 53 L HN 0.234 8.464 8.230 -0.000 0.000 0.432 54 K N 0.215 120.475 120.400 -0.234 0.000 2.097 54 K HA -0.219 4.101 4.320 0.000 0.000 0.205 54 K C 1.771 178.289 176.600 -0.138 0.000 1.050 54 K CA 1.484 57.634 56.287 -0.228 0.000 0.938 54 K CB -0.325 31.891 32.500 -0.473 0.000 0.718 54 K HN 0.172 8.422 8.250 -0.000 0.000 0.442 55 D N -0.030 120.290 120.400 -0.133 0.000 2.144 55 D HA -0.170 4.470 4.640 0.000 0.000 0.199 55 D C 1.981 178.251 176.300 -0.049 0.000 0.984 55 D CA 1.183 55.136 54.000 -0.079 0.000 0.834 55 D CB 0.033 40.791 40.800 -0.071 0.000 0.955 55 D HN 0.217 8.587 8.370 -0.000 0.000 0.465 56 R N -0.651 119.824 120.500 -0.041 0.000 2.055 56 R HA 0.142 4.482 4.340 0.000 0.000 0.226 56 R C 2.254 178.548 176.300 -0.009 0.000 1.135 56 R CA 0.974 57.064 56.100 -0.017 0.000 0.959 56 R CB -0.140 30.158 30.300 -0.004 0.000 0.854 56 R HN 0.215 8.485 8.270 -0.000 0.000 0.431 57 L N -0.325 120.893 121.223 -0.008 0.000 2.513 57 L HA 0.342 4.682 4.340 0.000 0.000 0.222 57 L C 1.497 178.356 176.870 -0.019 0.000 1.096 57 L CA 0.167 55.006 54.840 -0.002 0.000 0.857 57 L CB -0.128 41.945 42.059 0.025 0.000 1.026 57 L HN 0.566 8.796 8.230 -0.000 0.000 0.469 58 G N 1.142 109.926 108.800 -0.028 0.000 2.651 58 G HA2 -0.409 3.551 3.960 0.000 0.000 0.315 58 G HA3 -0.409 3.551 3.960 0.000 0.000 0.315 58 G C 0.534 175.421 174.900 -0.020 0.000 1.258 58 G CA 0.627 45.711 45.100 -0.027 0.000 1.002 58 G HN 0.277 8.567 8.290 -0.000 0.000 0.551 59 D N 1.581 121.969 120.400 -0.019 0.000 2.351 59 D HA 0.042 4.682 4.640 0.000 0.000 0.216 59 D C 2.393 178.666 176.300 -0.046 0.000 0.968 59 D CA 1.479 55.467 54.000 -0.020 0.000 0.899 59 D CB -0.890 39.901 40.800 -0.015 0.000 0.907 59 D HN 0.650 9.020 8.370 -0.000 0.000 0.514 60 G N 0.160 108.924 108.800 -0.060 0.000 2.559 60 G HA2 -0.031 3.929 3.960 0.000 0.000 0.216 60 G HA3 -0.031 3.929 3.960 0.000 0.000 0.216 60 G C 0.679 175.485 174.900 -0.156 0.000 1.126 60 G CA 0.268 45.299 45.100 -0.115 0.000 0.778 60 G HN 0.234 8.524 8.290 -0.000 0.000 0.543 61 V N -0.292 119.577 119.914 -0.075 0.000 2.962 61 V HA 0.669 4.789 4.120 0.000 0.000 0.313 61 V C -1.297 174.809 176.094 0.021 0.000 1.099 61 V CA -0.975 61.300 62.300 -0.042 0.000 0.971 61 V CB 2.246 34.108 31.823 0.065 0.000 1.028 61 V HN 0.501 8.691 8.190 -0.000 0.000 0.430 62 Q N 4.298 124.122 119.800 0.040 0.000 2.359 62 Q HA 0.562 4.902 4.340 0.000 0.000 0.274 62 Q C -1.713 174.347 176.000 0.100 0.000 1.074 62 Q CA -0.933 54.914 55.803 0.072 0.000 0.810 62 Q CB 2.406 31.155 28.738 0.018 0.000 1.342 62 Q HN 0.647 8.917 8.270 -0.000 0.000 0.427 63 L N 4.185 125.470 121.223 0.103 0.000 2.363 63 L HA 0.149 4.489 4.340 0.000 0.000 0.286 63 L C 0.136 176.986 176.870 -0.034 0.000 1.106 63 L CA 0.268 55.088 54.840 -0.033 0.000 0.859 63 L CB 0.927 42.853 42.059 -0.222 0.000 1.223 63 L HN 0.814 9.044 8.230 -0.000 0.000 0.446 64 V N 4.533 124.434 119.914 -0.023 0.000 2.379 64 V HA -0.033 4.087 4.120 0.000 0.000 0.245 64 V C 1.032 177.109 176.094 -0.028 0.000 1.044 64 V CA 1.308 63.599 62.300 -0.015 0.000 1.036 64 V CB -0.669 31.153 31.823 -0.002 0.000 0.664 64 V HN 0.944 9.134 8.190 -0.000 0.000 0.453 65 N N -1.842 116.831 118.700 -0.046 0.000 2.745 65 N HA 0.416 5.156 4.740 0.000 0.000 0.256 65 N C -2.153 173.314 175.510 -0.073 0.000 1.268 65 N CA -0.311 52.711 53.050 -0.047 0.000 0.887 65 N CB 2.765 41.239 38.487 -0.023 0.000 1.575 65 N HN -0.047 8.333 8.380 -0.000 0.000 0.496 66 V N 1.677 121.551 119.914 -0.067 0.000 2.686 66 V HA 0.547 4.667 4.120 0.000 0.000 0.306 66 V C -1.522 174.552 176.094 -0.033 0.000 1.065 66 V CA -0.129 62.129 62.300 -0.071 0.000 0.894 66 V CB 1.882 33.638 31.823 -0.111 0.000 1.004 66 V HN 0.732 8.922 8.190 -0.000 0.000 0.424 67 Q N 3.112 122.908 119.800 -0.006 0.000 2.345 67 Q HA 0.618 4.958 4.340 0.000 0.000 0.275 67 Q C -0.993 175.005 176.000 -0.002 0.000 1.063 67 Q CA -0.683 55.126 55.803 0.010 0.000 0.819 67 Q CB 2.733 31.509 28.738 0.064 0.000 1.356 67 Q HN 0.942 9.212 8.270 -0.000 0.000 0.418 68 T N -1.442 113.061 114.554 -0.085 0.000 2.918 68 T HA 0.951 5.301 4.350 0.000 0.000 0.286 68 T C 0.144 174.591 174.700 -0.423 0.000 1.026 68 T CA -0.335 61.624 62.100 -0.235 0.000 1.031 68 T CB 1.972 70.730 68.868 -0.183 0.000 1.046 68 T HN 0.737 8.977 8.240 -0.000 0.000 0.479 69 G N 0.132 108.379 108.800 -0.922 0.000 2.490 69 G HA2 0.570 4.530 3.960 0.000 0.000 0.308 69 G HA3 0.570 4.530 3.960 0.000 0.000 0.308 69 G C -1.565 172.789 174.900 -0.909 0.000 1.286 69 G CA -0.876 43.704 45.100 -0.868 0.000 0.825 69 G HN 0.856 9.146 8.290 -0.000 0.000 0.479 70 S N -0.321 115.177 115.700 -0.337 0.000 2.536 70 S HA 0.687 5.157 4.470 0.000 0.000 0.287 70 S C -0.640 174.102 174.600 0.237 0.000 1.101 70 S CA -0.659 57.522 58.200 -0.032 0.000 0.950 70 S CB 1.997 65.179 63.200 -0.030 0.000 1.056 70 S HN 0.883 9.193 8.310 -0.000 0.000 0.481 71 E N 0.288 120.641 120.200 0.255 0.000 2.393 71 E HA 0.814 5.164 4.350 0.000 0.000 0.265 71 E C -1.543 175.111 176.600 0.090 0.000 0.941 71 E CA -1.025 55.476 56.400 0.168 0.000 0.801 71 E CB 1.278 31.058 29.700 0.134 0.000 1.313 71 E HN 0.280 8.640 8.360 -0.000 0.000 0.435 72 V N 0.732 120.679 119.914 0.055 0.000 2.588 72 V HA 0.540 4.660 4.120 0.000 0.000 0.304 72 V C -0.494 175.614 176.094 0.024 0.000 1.042 72 V CA -0.773 61.548 62.300 0.036 0.000 0.877 72 V CB 1.539 33.379 31.823 0.028 0.000 0.996 72 V HN 0.587 8.777 8.190 -0.000 0.000 0.425 73 R N 2.781 123.293 120.500 0.021 0.000 2.514 73 R HA 0.353 4.693 4.340 0.000 0.000 0.296 73 R C -1.026 175.281 176.300 0.012 0.000 1.012 73 R CA -0.630 55.478 56.100 0.014 0.000 0.897 73 R CB 1.703 32.011 30.300 0.013 0.000 1.184 73 R HN 0.883 9.153 8.270 -0.000 0.000 0.440 74 D N 3.103 123.508 120.400 0.009 0.000 2.708 74 D HA -0.218 4.422 4.640 0.000 0.000 0.236 74 D C -0.135 176.170 176.300 0.008 0.000 1.146 74 D CA 1.069 55.074 54.000 0.007 0.000 0.662 74 D CB -0.480 40.324 40.800 0.007 0.000 1.059 74 D HN 0.779 9.149 8.370 -0.000 0.000 0.428 75 R N -2.558 117.947 120.500 0.009 0.000 3.953 75 R HA -0.255 4.085 4.340 0.000 0.000 0.340 75 R C 0.652 176.958 176.300 0.010 0.000 1.195 75 R CA 1.350 57.455 56.100 0.009 0.000 0.929 75 R CB -1.376 28.928 30.300 0.007 0.000 1.402 75 R HN 0.361 8.631 8.270 -0.000 0.000 0.540 76 R N 1.639 122.146 120.500 0.012 0.000 2.338 76 R HA 0.292 4.632 4.340 0.000 0.000 0.317 76 R C -0.172 176.139 176.300 0.019 0.000 0.968 76 R CA -0.685 55.423 56.100 0.013 0.000 0.849 76 R CB 1.052 31.360 30.300 0.013 0.000 1.128 76 R HN 0.039 8.309 8.270 -0.000 0.000 0.448 77 R N 5.033 125.543 120.500 0.017 0.000 2.347 77 R HA 0.220 4.560 4.340 0.000 0.000 0.304 77 R C -0.809 175.507 176.300 0.026 0.000 1.072 77 R CA 0.042 56.155 56.100 0.022 0.000 0.980 77 R CB 0.396 30.704 30.300 0.012 0.000 0.986 77 R HN 0.535 8.805 8.270 -0.000 0.000 0.448 78 I N 2.596 123.192 120.570 0.044 0.000 2.465 78 I HA 0.179 4.349 4.170 0.000 0.000 0.291 78 I C -0.116 176.041 176.117 0.066 0.000 1.014 78 I CA -0.539 60.793 61.300 0.052 0.000 1.093 78 I CB 2.323 40.362 38.000 0.066 0.000 1.267 78 I HN 0.569 8.779 8.210 -0.000 0.000 0.431 79 S N 4.798 120.516 115.700 0.030 0.000 2.601 79 S HA 0.520 4.990 4.470 0.000 0.000 0.271 79 S C -0.900 173.738 174.600 0.064 0.000 1.305 79 S CA -0.313 57.875 58.200 -0.020 0.000 1.022 79 S CB 0.738 63.908 63.200 -0.049 0.000 0.940 79 S HN 0.501 8.811 8.310 -0.000 0.000 0.525 80 Y N -0.294 119.999 120.300 -0.012 0.000 2.615 80 Y HA 0.811 5.361 4.550 0.000 0.000 0.341 80 Y C -1.189 174.700 175.900 -0.019 0.000 1.089 80 Y CA -1.459 56.632 58.100 -0.015 0.000 1.049 80 Y CB 0.905 39.356 38.460 -0.015 0.000 1.296 80 Y HN 0.560 8.840 8.280 -0.000 0.000 0.470 81 I N 2.867 123.573 120.570 0.226 0.000 2.608 81 I HA 0.584 4.754 4.170 0.000 0.000 0.295 81 I C -1.776 174.457 176.117 0.193 0.000 1.049 81 I CA -1.216 60.171 61.300 0.145 0.000 1.063 81 I CB 1.784 39.806 38.000 0.036 0.000 1.248 81 I HN 0.711 8.921 8.210 -0.000 0.000 0.424 82 L N 7.774 129.089 121.223 0.153 0.000 2.356 82 L HA 0.533 4.873 4.340 0.000 0.000 0.277 82 L C -1.387 175.487 176.870 0.006 0.000 0.996 82 L CA -0.702 54.183 54.840 0.075 0.000 0.822 82 L CB 1.767 43.878 42.059 0.087 0.000 1.256 82 L HN 0.449 8.678 8.230 -0.000 0.000 0.413 83 L N 4.100 125.308 121.223 -0.025 0.000 2.342 83 L HA 0.496 4.836 4.340 0.000 0.000 0.276 83 L C -0.110 176.733 176.870 -0.046 0.000 0.997 83 L CA -0.224 54.569 54.840 -0.080 0.000 0.838 83 L CB 1.693 43.678 42.059 -0.123 0.000 1.224 83 L HN 0.489 8.719 8.230 -0.000 0.000 0.416 84 R N 4.149 124.623 120.500 -0.044 0.000 2.221 84 R HA 0.647 4.987 4.340 0.000 0.000 0.327 84 R C -1.260 175.047 176.300 0.012 0.000 1.033 84 R CA -0.349 55.749 56.100 -0.004 0.000 0.887 84 R CB 0.570 30.869 30.300 -0.002 0.000 1.057 84 R HN 0.586 8.856 8.270 -0.000 0.000 0.455 85 L N 4.226 125.493 121.223 0.073 0.000 2.346 85 L HA 0.552 4.892 4.340 0.000 0.000 0.276 85 L C -0.239 176.712 176.870 0.135 0.000 1.006 85 L CA -0.846 54.075 54.840 0.134 0.000 0.817 85 L CB 1.913 44.115 42.059 0.238 0.000 1.272 85 L HN 0.557 8.787 8.230 -0.000 0.000 0.421 86 K N 2.721 123.160 120.400 0.065 0.000 2.422 86 K HA 0.494 4.814 4.320 0.000 0.000 0.251 86 K C -0.827 175.656 176.600 -0.195 0.000 0.933 86 K CA -0.872 55.392 56.287 -0.037 0.000 0.798 86 K CB 2.166 34.649 32.500 -0.027 0.000 1.238 86 K HN 0.559 8.809 8.250 -0.000 0.000 0.428 87 R N 1.220 121.463 120.500 -0.429 0.000 2.641 87 R HA 0.164 4.504 4.340 0.000 0.000 0.269 87 R C -0.116 175.948 176.300 -0.393 0.000 1.074 87 R CA -0.206 55.535 56.100 -0.598 0.000 1.133 87 R CB 0.404 30.118 30.300 -0.976 0.000 1.029 87 R HN 0.551 8.821 8.270 -0.000 0.000 0.488 88 V N 0.398 120.120 119.914 -0.319 0.000 5.979 88 V HA -0.238 3.882 4.120 0.000 0.000 0.296 88 V C -1.040 174.765 176.094 -0.481 0.000 0.582 88 V CA 0.678 62.779 62.300 -0.332 0.000 0.932 88 V CB -2.673 29.048 31.823 -0.170 0.000 1.005 88 V HN 0.694 8.884 8.190 -0.000 0.000 0.511 89 Y N 0.000 120.263 120.300 -0.061 0.000 2.660 89 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 89 Y CA 0.000 58.072 58.100 -0.047 0.000 1.940 89 Y CB 0.000 38.433 38.460 -0.045 0.000 1.050 89 Y HN 0.000 8.280 8.280 -0.000 0.000 0.758