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 2j01_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EGL 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 3 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 3 T C 0.000 174.630 174.700 -0.117 0.000 1.109 3 T CA 0.000 62.041 62.100 -0.098 0.000 1.349 3 T CB 0.000 68.823 68.868 -0.075 0.000 0.612 4 A N -0.041 122.670 122.820 -0.182 0.000 2.312 4 A HA 0.528 4.848 4.320 0.000 0.000 0.215 4 A C 1.140 178.652 177.584 -0.120 0.000 1.256 4 A CA -0.091 51.812 52.037 -0.222 0.000 0.966 4 A CB 0.036 18.800 19.000 -0.392 0.000 1.053 4 A HN 0.611 8.761 8.150 -0.000 0.000 0.510 5 Y N -0.319 119.949 120.300 -0.053 0.000 2.444 5 Y HA 0.070 4.620 4.550 0.000 0.000 0.252 5 Y C 0.611 176.479 175.900 -0.054 0.000 1.091 5 Y CA -0.505 57.561 58.100 -0.056 0.000 1.276 5 Y CB 0.734 39.158 38.460 -0.061 0.000 1.170 5 Y HN 0.186 8.466 8.280 -0.000 0.000 0.517 6 D N 0.991 121.433 120.400 0.070 0.000 2.413 6 D HA -0.064 4.576 4.640 0.000 0.000 0.262 6 D C 1.325 177.601 176.300 -0.040 0.000 1.254 6 D CA 0.576 54.569 54.000 -0.012 0.000 0.942 6 D CB 0.479 41.222 40.800 -0.094 0.000 0.937 6 D HN 0.243 8.613 8.370 -0.000 0.000 0.508 7 V N -0.122 119.811 119.914 0.032 0.000 2.721 7 V HA 0.021 4.141 4.120 0.000 0.000 0.236 7 V C 0.913 177.047 176.094 0.067 0.000 1.116 7 V CA 0.138 62.471 62.300 0.054 0.000 1.148 7 V CB 0.328 32.181 31.823 0.051 0.000 0.886 7 V HN 0.007 8.197 8.190 -0.000 0.000 0.490 8 I N 0.689 121.270 120.570 0.019 0.000 2.529 8 I HA 0.124 4.294 4.170 0.000 0.000 0.284 8 I C 0.759 176.912 176.117 0.061 0.000 1.082 8 I CA 0.892 62.170 61.300 -0.037 0.000 1.406 8 I CB 0.756 38.644 38.000 -0.187 0.000 1.405 8 I HN 0.064 8.274 8.210 -0.000 0.000 0.548 9 L N 4.436 125.747 121.223 0.148 0.000 2.590 9 L HA 0.621 4.961 4.340 0.000 0.000 0.181 9 L C 0.597 177.605 176.870 0.230 0.000 1.134 9 L CA 0.042 54.992 54.840 0.184 0.000 0.850 9 L CB -0.261 41.931 42.059 0.222 0.000 1.172 9 L HN 0.655 8.885 8.230 -0.000 0.000 0.498 10 A N -0.505 122.528 122.820 0.355 0.000 2.572 10 A HA 0.731 5.051 4.320 0.000 0.000 0.295 10 A C -2.759 175.109 177.584 0.473 0.000 1.072 10 A CA -1.131 51.144 52.037 0.396 0.000 0.691 10 A CB 1.307 20.541 19.000 0.390 0.000 1.291 10 A HN -0.129 8.021 8.150 -0.000 0.000 0.404 11 P HA 0.324 4.744 4.420 -0.000 0.000 0.274 11 P C -0.322 177.140 177.300 0.270 0.000 1.231 11 P CA -0.209 63.153 63.100 0.436 0.000 0.790 11 P CB 1.070 33.109 31.700 0.565 0.000 0.951 12 V N 4.278 124.205 119.914 0.022 0.000 2.644 12 V HA 0.396 4.516 4.120 0.000 0.000 0.295 12 V C -0.723 175.338 176.094 -0.056 0.000 1.053 12 V CA -0.490 61.730 62.300 -0.133 0.000 0.987 12 V CB 0.313 31.769 31.823 -0.611 0.000 1.006 12 V HN 0.258 8.448 8.190 -0.000 0.000 0.472 13 L N 7.188 128.378 121.223 -0.054 0.000 2.454 13 L HA 0.635 4.975 4.340 0.000 0.000 0.258 13 L C -0.429 176.248 176.870 -0.321 0.000 1.025 13 L CA -0.152 54.528 54.840 -0.265 0.000 0.901 13 L CB 1.327 43.389 42.059 0.004 0.000 1.210 13 L HN 0.769 8.999 8.230 -0.000 0.000 0.457 14 S N -0.859 114.511 115.700 -0.550 0.000 2.556 14 S HA 0.489 4.959 4.470 0.000 0.000 0.271 14 S C 0.402 174.780 174.600 -0.370 0.000 1.135 14 S CA -0.800 57.221 58.200 -0.298 0.000 0.858 14 S CB 2.454 65.563 63.200 -0.152 0.000 1.114 14 S HN 0.387 8.697 8.310 -0.000 0.000 0.468 15 E N 1.733 121.869 120.200 -0.107 0.000 2.068 15 E HA -0.208 4.142 4.350 0.000 0.000 0.207 15 E C 1.676 178.248 176.600 -0.046 0.000 1.032 15 E CA 2.127 58.532 56.400 0.010 0.000 0.839 15 E CB -0.298 29.418 29.700 0.025 0.000 0.758 15 E HN 0.764 9.124 8.360 -0.000 0.000 0.457 16 K N -0.223 120.137 120.400 -0.067 0.000 2.113 16 K HA -0.208 4.112 4.320 0.000 0.000 0.208 16 K C 1.995 178.554 176.600 -0.068 0.000 1.047 16 K CA 1.365 57.620 56.287 -0.053 0.000 0.928 16 K CB -0.198 32.269 32.500 -0.055 0.000 0.716 16 K HN 0.173 8.423 8.250 -0.000 0.000 0.446 17 A N 0.531 123.247 122.820 -0.174 0.000 1.841 17 A HA -0.196 4.124 4.320 0.000 0.000 0.216 17 A C 1.970 179.585 177.584 0.051 0.000 1.199 17 A CA 1.729 53.670 52.037 -0.159 0.000 0.621 17 A CB -1.076 17.698 19.000 -0.377 0.000 0.835 17 A HN 0.396 8.546 8.150 -0.000 0.000 0.445 18 Y N -0.076 120.209 120.300 -0.026 0.000 2.145 18 Y HA -0.077 4.473 4.550 0.000 0.000 0.286 18 Y C 2.991 178.845 175.900 -0.076 0.000 1.145 18 Y CA 0.401 58.262 58.100 -0.397 0.000 1.148 18 Y CB -1.325 36.800 38.460 -0.559 0.000 0.981 18 Y HN 0.321 8.601 8.280 -0.000 0.000 0.507 19 A N 0.693 123.582 122.820 0.116 0.000 1.985 19 A HA -0.281 4.039 4.320 0.000 0.000 0.223 19 A C 2.657 180.336 177.584 0.158 0.000 1.189 19 A CA 2.255 54.348 52.037 0.093 0.000 0.658 19 A CB -1.629 17.400 19.000 0.049 0.000 0.820 19 A HN 0.533 8.683 8.150 -0.000 0.000 0.464 20 G N -1.206 107.727 108.800 0.222 0.000 2.440 20 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 20 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 20 G C 1.256 176.300 174.900 0.240 0.000 1.154 20 G CA 1.135 46.347 45.100 0.187 0.000 0.767 20 G HN 0.431 8.721 8.290 -0.000 0.000 0.552 21 F N 2.141 122.096 119.950 0.008 0.000 2.106 21 F HA -0.220 4.307 4.527 0.000 0.000 0.299 21 F C 3.050 178.852 175.800 0.004 0.000 1.082 21 F CA 0.614 58.619 58.000 0.008 0.000 1.244 21 F CB -1.175 37.811 39.000 -0.024 0.000 0.997 21 F HN 0.294 8.594 8.300 -0.000 0.000 0.486 22 A N -0.977 121.965 122.820 0.204 0.000 1.916 22 A HA -0.348 3.972 4.320 0.000 0.000 0.224 22 A C 1.914 179.540 177.584 0.070 0.000 1.366 22 A CA 2.917 55.015 52.037 0.102 0.000 0.692 22 A CB -0.793 18.248 19.000 0.068 0.000 0.841 22 A HN 0.482 8.632 8.150 -0.000 0.000 0.480 23 E N -2.575 117.656 120.200 0.051 0.000 3.534 23 E HA 0.419 4.769 4.350 0.000 0.000 0.236 23 E C 0.988 177.583 176.600 -0.009 0.000 1.100 23 E CA 0.261 56.672 56.400 0.019 0.000 0.860 23 E CB -0.602 29.105 29.700 0.011 0.000 3.156 23 E HN 0.479 8.839 8.360 -0.000 0.000 0.569 24 G N 2.672 111.459 108.800 -0.022 0.000 2.192 24 G HA2 0.114 4.074 3.960 0.000 0.000 0.258 24 G HA3 0.114 4.074 3.960 0.000 0.000 0.258 24 G C 0.117 174.961 174.900 -0.093 0.000 1.185 24 G CA 0.203 45.270 45.100 -0.054 0.000 0.976 24 G HN 0.204 8.494 8.290 -0.000 0.000 0.446 25 K N 1.153 121.464 120.400 -0.149 0.000 2.186 25 K HA 0.006 4.326 4.320 0.000 0.000 0.250 25 K C 0.673 177.095 176.600 -0.298 0.000 1.044 25 K CA 0.498 56.629 56.287 -0.260 0.000 0.795 25 K CB -0.062 32.233 32.500 -0.340 0.000 1.052 25 K HN 0.614 8.864 8.250 -0.000 0.000 0.535 26 Y N -2.687 117.184 120.300 -0.714 0.000 2.593 26 Y HA 0.550 5.100 4.550 0.000 0.000 0.330 26 Y C 0.376 175.807 175.900 -0.782 0.000 1.223 26 Y CA -1.120 56.601 58.100 -0.630 0.000 1.350 26 Y CB -0.107 37.978 38.460 -0.624 0.000 1.499 26 Y HN 0.467 8.747 8.280 -0.000 0.000 0.554 27 T N 0.232 114.364 114.554 -0.702 0.000 2.943 27 T HA 0.702 5.052 4.350 0.000 0.000 0.284 27 T C -1.457 172.658 174.700 -0.975 0.000 1.015 27 T CA -0.570 61.042 62.100 -0.813 0.000 1.042 27 T CB 0.063 68.655 68.868 -0.461 0.000 1.055 27 T HN 0.431 8.671 8.240 -0.000 0.000 0.500 28 F N 0.426 120.112 119.950 -0.440 0.000 2.577 28 F HA 0.583 5.110 4.527 0.000 0.000 0.318 28 F C -0.726 174.924 175.800 -0.250 0.000 1.065 28 F CA -1.923 55.891 58.000 -0.309 0.000 0.929 28 F CB 0.872 39.752 39.000 -0.200 0.000 1.237 28 F HN 0.583 8.883 8.300 -0.000 0.000 0.468 29 W N 2.067 123.479 121.300 0.188 0.000 2.368 29 W HA 0.517 5.177 4.660 0.000 0.000 0.316 29 W C -0.223 176.363 176.519 0.111 0.000 1.375 29 W CA -0.371 57.039 57.345 0.109 0.000 1.261 29 W CB 0.274 29.790 29.460 0.094 0.000 1.298 29 W HN 0.202 8.382 8.180 -0.000 0.000 0.539 30 V N 1.609 121.697 119.914 0.290 0.000 3.553 30 V HA 0.205 4.325 4.120 0.000 0.000 0.287 30 V C -0.237 175.991 176.094 0.223 0.000 1.111 30 V CA -0.919 61.499 62.300 0.198 0.000 0.950 30 V CB 0.514 32.405 31.823 0.115 0.000 1.243 30 V HN 0.354 8.544 8.190 -0.000 0.000 0.443 31 H N 2.735 121.850 119.070 0.075 0.000 2.580 31 H HA 0.304 4.860 4.556 0.000 0.000 0.322 31 H C -1.708 173.651 175.328 0.050 0.000 1.082 31 H CA -1.882 54.203 56.048 0.063 0.000 1.383 31 H CB 1.359 31.150 29.762 0.048 0.000 1.450 31 H HN 0.229 8.509 8.280 -0.000 0.000 0.505 32 P HA -0.284 4.136 4.420 -0.000 0.000 0.214 32 P C 0.049 177.201 177.300 -0.246 0.000 1.164 32 P CA 1.990 64.930 63.100 -0.266 0.000 0.942 32 P CB 0.254 31.802 31.700 -0.254 0.000 0.791 33 K N -1.094 119.061 120.400 -0.409 0.000 2.646 33 K HA 0.459 4.779 4.320 0.000 0.000 0.270 33 K C 1.152 177.759 176.600 0.011 0.000 1.026 33 K CA -0.027 56.186 56.287 -0.124 0.000 1.043 33 K CB -0.513 31.954 32.500 -0.054 0.000 1.383 33 K HN 0.108 8.358 8.250 -0.000 0.000 0.513 34 A N -0.647 122.229 122.820 0.094 0.000 3.292 34 A HA -0.266 4.054 4.320 0.000 0.000 0.273 34 A C 1.691 179.338 177.584 0.105 0.000 1.153 34 A CA 2.412 54.529 52.037 0.133 0.000 0.998 34 A CB -2.659 16.482 19.000 0.234 0.000 0.977 34 A HN 0.930 9.080 8.150 -0.000 0.000 0.707 35 T N -0.092 114.502 114.554 0.066 0.000 2.869 35 T HA -0.113 4.237 4.350 0.000 0.000 0.270 35 T C 0.858 175.578 174.700 0.032 0.000 1.082 35 T CA 1.779 63.903 62.100 0.040 0.000 1.123 35 T CB -0.846 68.013 68.868 -0.015 0.000 0.856 35 T HN 1.620 9.860 8.240 -0.000 0.000 0.499 36 K N 1.952 122.373 120.400 0.034 0.000 2.365 36 K HA -0.146 4.174 4.320 0.000 0.000 0.242 36 K C 0.581 177.191 176.600 0.018 0.000 1.078 36 K CA 1.093 57.395 56.287 0.026 0.000 1.143 36 K CB -1.534 30.984 32.500 0.029 0.000 0.735 36 K HN 0.107 8.357 8.250 -0.000 0.000 0.494 37 T N 2.028 116.589 114.554 0.011 0.000 2.882 37 T HA -0.167 4.183 4.350 0.000 0.000 0.268 37 T C 0.632 175.335 174.700 0.005 0.000 1.104 37 T CA 1.631 63.733 62.100 0.004 0.000 1.118 37 T CB -0.272 68.597 68.868 0.002 0.000 0.831 37 T HN 0.586 8.826 8.240 -0.000 0.000 0.529 38 E N 1.379 121.585 120.200 0.010 0.000 2.357 38 E HA 0.027 4.377 4.350 0.000 0.000 0.194 38 E C 1.352 177.959 176.600 0.011 0.000 1.177 38 E CA 0.023 56.429 56.400 0.010 0.000 0.998 38 E CB -0.813 28.894 29.700 0.012 0.000 1.106 38 E HN 0.744 9.104 8.360 -0.000 0.000 0.470 39 I N -1.916 118.660 120.570 0.010 0.000 3.752 39 I HA 0.042 4.212 4.170 0.000 0.000 0.313 39 I C 1.483 177.599 176.117 -0.002 0.000 1.304 39 I CA -0.074 61.232 61.300 0.009 0.000 1.171 39 I CB -0.176 37.829 38.000 0.008 0.000 1.038 39 I HN -0.121 8.089 8.210 -0.000 0.000 0.427 40 K N 2.731 123.133 120.400 0.002 0.000 2.020 40 K HA -0.069 4.251 4.320 0.000 0.000 0.206 40 K C 1.031 177.637 176.600 0.010 0.000 1.038 40 K CA 1.381 57.668 56.287 0.000 0.000 0.947 40 K CB -0.952 31.548 32.500 -0.000 0.000 0.744 40 K HN 0.393 8.643 8.250 -0.000 0.000 0.442 41 N N 0.545 119.254 118.700 0.014 0.000 3.105 41 N HA 0.137 4.877 4.740 0.000 0.000 0.309 41 N C 0.179 175.707 175.510 0.030 0.000 1.291 41 N CA 0.336 53.399 53.050 0.021 0.000 1.153 41 N CB 0.813 39.310 38.487 0.016 0.000 1.447 41 N HN 0.463 8.843 8.380 -0.000 0.000 0.555 42 A N -1.019 121.821 122.820 0.034 0.000 1.704 42 A HA 0.185 4.505 4.320 0.000 0.000 0.211 42 A C 1.369 178.987 177.584 0.056 0.000 1.792 42 A CA 0.048 52.114 52.037 0.048 0.000 1.264 42 A CB -0.072 18.944 19.000 0.026 0.000 1.235 42 A HN 0.181 8.331 8.150 -0.000 0.000 0.440 43 V N 1.700 121.625 119.914 0.017 0.000 2.878 43 V HA -0.079 4.041 4.120 0.000 0.000 0.250 43 V C 2.086 178.271 176.094 0.151 0.000 1.075 43 V CA 2.055 64.376 62.300 0.035 0.000 1.096 43 V CB -0.203 31.519 31.823 -0.168 0.000 0.724 43 V HN 0.787 8.977 8.190 -0.000 0.000 0.467 44 E N -0.013 120.236 120.200 0.081 0.000 2.502 44 E HA -0.095 4.255 4.350 0.000 0.000 0.194 44 E C 1.348 177.998 176.600 0.083 0.000 1.062 44 E CA 1.085 57.536 56.400 0.086 0.000 0.867 44 E CB -0.232 29.496 29.700 0.047 0.000 0.888 44 E HN 0.663 9.023 8.360 -0.000 0.000 0.510 45 T N -3.733 110.873 114.554 0.087 0.000 3.054 45 T HA 0.556 4.906 4.350 0.000 0.000 0.255 45 T C 1.289 176.026 174.700 0.062 0.000 1.035 45 T CA 0.080 62.230 62.100 0.084 0.000 0.941 45 T CB 1.074 70.005 68.868 0.106 0.000 1.026 45 T HN 0.215 8.455 8.240 -0.000 0.000 0.533 46 A N 0.484 123.303 122.820 -0.001 0.000 2.009 46 A HA 0.584 4.904 4.320 0.000 0.000 0.197 46 A C 0.946 178.256 177.584 -0.457 0.000 1.471 46 A CA -0.183 51.666 52.037 -0.313 0.000 0.973 46 A CB -0.006 18.712 19.000 -0.471 0.000 1.020 46 A HN 0.414 8.564 8.150 -0.000 0.000 0.476 47 F N 0.818 120.715 119.950 -0.089 0.000 2.654 47 F HA 0.354 4.881 4.527 0.000 0.000 0.303 47 F C 0.080 175.870 175.800 -0.017 0.000 1.099 47 F CA -0.491 57.482 58.000 -0.044 0.000 1.270 47 F CB 0.030 39.016 39.000 -0.024 0.000 1.024 47 F HN -0.028 8.272 8.300 -0.000 0.000 0.548 48 K N 1.605 122.076 120.400 0.118 0.000 5.163 48 K HA -0.092 4.228 4.320 0.000 0.000 0.320 48 K C -0.670 175.980 176.600 0.083 0.000 0.822 48 K CA 0.552 56.886 56.287 0.077 0.000 0.981 48 K CB -1.243 31.283 32.500 0.044 0.000 1.877 48 K HN 0.273 8.523 8.250 -0.000 0.000 0.400 49 V N -2.116 117.843 119.914 0.076 0.000 3.121 49 V HA 0.486 4.606 4.120 0.000 0.000 0.308 49 V C -0.917 175.198 176.094 0.036 0.000 1.492 49 V CA -1.209 61.123 62.300 0.054 0.000 1.034 49 V CB 2.018 33.874 31.823 0.054 0.000 1.066 49 V HN 0.368 8.558 8.190 -0.000 0.000 0.472 50 K N 0.679 121.093 120.400 0.023 0.000 2.339 50 K HA 0.730 5.050 4.320 0.000 0.000 0.264 50 K C -1.458 175.144 176.600 0.004 0.000 0.986 50 K CA -0.503 55.792 56.287 0.013 0.000 0.866 50 K CB 1.720 34.226 32.500 0.011 0.000 1.103 50 K HN 0.657 8.907 8.250 -0.000 0.000 0.441 51 V N 5.019 124.933 119.914 0.001 0.000 2.383 51 V HA 0.135 4.255 4.120 0.000 0.000 0.275 51 V C 0.730 176.818 176.094 -0.010 0.000 1.036 51 V CA -0.610 61.683 62.300 -0.011 0.000 0.889 51 V CB 1.356 33.172 31.823 -0.012 0.000 0.985 51 V HN 0.649 8.839 8.190 -0.000 0.000 0.459 52 V N 3.718 123.623 119.914 -0.015 0.000 3.621 52 V HA 0.291 4.411 4.120 0.000 0.000 0.285 52 V C 0.416 176.501 176.094 -0.015 0.000 1.346 52 V CA 0.513 62.806 62.300 -0.012 0.000 1.104 52 V CB -0.466 31.350 31.823 -0.011 0.000 0.913 52 V HN 0.940 9.130 8.190 -0.000 0.000 0.432 53 K N 0.299 120.687 120.400 -0.021 0.000 2.622 53 K HA 0.547 4.867 4.320 0.000 0.000 0.273 53 K C -2.228 174.354 176.600 -0.030 0.000 0.957 53 K CA -0.406 55.867 56.287 -0.023 0.000 0.861 53 K CB 2.590 35.076 32.500 -0.024 0.000 1.405 53 K HN -0.117 8.133 8.250 -0.000 0.000 0.406 54 V N 1.761 121.659 119.914 -0.026 0.000 3.007 54 V HA 0.613 4.733 4.120 0.000 0.000 0.311 54 V C -0.732 175.343 176.094 -0.031 0.000 1.120 54 V CA -1.016 61.266 62.300 -0.031 0.000 0.980 54 V CB 2.119 33.930 31.823 -0.021 0.000 1.033 54 V HN 0.858 9.048 8.190 -0.000 0.000 0.429 55 N N 0.773 119.447 118.700 -0.042 0.000 2.455 55 N HA 0.804 5.544 4.740 0.000 0.000 0.278 55 N C -1.239 174.243 175.510 -0.047 0.000 1.291 55 N CA -0.492 52.534 53.050 -0.040 0.000 0.780 55 N CB 3.006 41.465 38.487 -0.048 0.000 1.520 55 N HN 0.929 9.309 8.380 -0.000 0.000 0.486 56 T N -1.456 113.074 114.554 -0.040 0.000 2.868 56 T HA 0.715 5.065 4.350 0.000 0.000 0.306 56 T C -1.046 173.626 174.700 -0.047 0.000 1.224 56 T CA -0.513 61.554 62.100 -0.055 0.000 1.012 56 T CB 1.580 70.415 68.868 -0.054 0.000 1.221 56 T HN 0.180 8.420 8.240 -0.000 0.000 0.499 57 L N 0.140 121.315 121.223 -0.080 0.000 2.532 57 L HA 0.791 5.131 4.340 0.000 0.000 0.245 57 L C 0.027 176.823 176.870 -0.123 0.000 1.319 57 L CA -0.806 54.018 54.840 -0.026 0.000 1.365 57 L CB 0.478 42.538 42.059 0.001 0.000 1.736 57 L HN 0.897 9.127 8.230 -0.000 0.000 0.517 58 H N -2.272 116.844 119.070 0.077 0.000 2.950 58 H HA 0.822 5.378 4.556 0.000 0.000 0.272 58 H C -1.136 174.262 175.328 0.117 0.000 1.495 58 H CA 0.226 56.329 56.048 0.092 0.000 1.183 58 H CB 1.737 31.530 29.762 0.052 0.000 1.867 58 H HN 0.339 8.619 8.280 -0.000 0.000 0.597 59 V N -2.219 117.843 119.914 0.247 0.000 5.395 59 V HA 0.283 4.403 4.120 0.000 0.000 0.315 59 V C -0.854 175.291 176.094 0.085 0.000 1.725 59 V CA -1.175 61.220 62.300 0.157 0.000 0.848 59 V CB -0.289 31.650 31.823 0.193 0.000 1.316 59 V HN 0.681 8.871 8.190 -0.000 0.000 0.445 60 R N 1.503 122.031 120.500 0.047 0.000 1.950 60 R HA -0.073 4.267 4.340 0.000 0.000 0.285 60 R C 0.255 176.552 176.300 -0.005 0.000 1.303 60 R CA 0.991 57.093 56.100 0.003 0.000 1.306 60 R CB -1.855 28.436 30.300 -0.016 0.000 3.532 60 R HN 1.529 9.799 8.270 -0.000 0.000 0.383 61 G N 2.435 111.223 108.800 -0.019 0.000 2.641 61 G HA2 0.514 4.474 3.960 0.000 0.000 0.239 61 G HA3 0.514 4.474 3.960 0.000 0.000 0.239 61 G C -0.284 174.573 174.900 -0.071 0.000 1.402 61 G CA -0.617 44.456 45.100 -0.045 0.000 1.046 61 G HN 0.385 8.675 8.290 -0.000 0.000 0.565 62 K N -0.813 119.531 120.400 -0.093 0.000 2.288 62 K HA 0.665 4.985 4.320 0.000 0.000 0.234 62 K C -0.833 175.736 176.600 -0.051 0.000 1.037 62 K CA -0.571 55.651 56.287 -0.109 0.000 0.914 62 K CB 1.750 34.144 32.500 -0.177 0.000 1.197 62 K HN 0.286 8.536 8.250 -0.000 0.000 0.471 63 K N 0.761 121.142 120.400 -0.031 0.000 2.557 63 K HA 0.220 4.540 4.320 0.000 0.000 0.261 63 K C -1.396 175.204 176.600 0.001 0.000 0.932 63 K CA -0.765 55.516 56.287 -0.010 0.000 0.829 63 K CB 2.604 35.105 32.500 0.001 0.000 1.358 63 K HN 0.334 8.584 8.250 -0.000 0.000 0.430 64 K N 1.445 121.846 120.400 0.001 0.000 2.177 64 K HA 0.478 4.798 4.320 0.000 0.000 0.238 64 K C -0.814 175.793 176.600 0.012 0.000 1.015 64 K CA -0.396 55.895 56.287 0.007 0.000 0.922 64 K CB 0.819 33.320 32.500 0.002 0.000 1.127 64 K HN 0.486 8.736 8.250 -0.000 0.000 0.469 65 R N 1.988 122.497 120.500 0.014 0.000 1.276 65 R HA -0.112 4.228 4.340 0.000 0.000 0.419 65 R C 0.023 176.334 176.300 0.018 0.000 1.212 65 R CA 0.743 56.852 56.100 0.014 0.000 0.628 65 R CB -1.910 28.396 30.300 0.011 0.000 2.462 65 R HN 0.911 9.181 8.270 -0.000 0.000 0.508 66 L N -0.687 120.547 121.223 0.018 0.000 4.235 66 L HA -0.342 3.998 4.340 0.000 0.000 0.385 66 L C 0.848 177.735 176.870 0.028 0.000 0.733 66 L CA 2.262 57.114 54.840 0.019 0.000 2.629 66 L CB -0.776 41.292 42.059 0.016 0.000 1.001 66 L HN 0.895 9.125 8.230 -0.000 0.000 0.662 67 G N -2.048 106.775 108.800 0.038 0.000 3.321 67 G HA2 0.756 4.716 3.960 0.000 0.000 0.169 67 G HA3 0.756 4.716 3.960 0.000 0.000 0.169 67 G C -0.644 174.307 174.900 0.086 0.000 1.153 67 G CA -0.024 45.114 45.100 0.063 0.000 1.007 67 G HN 0.390 8.680 8.290 -0.000 0.000 0.668 68 R N -3.148 117.433 120.500 0.135 0.000 4.217 68 R HA 0.346 4.686 4.340 0.000 0.000 0.251 68 R C -1.206 175.230 176.300 0.226 0.000 0.929 68 R CA -0.992 55.189 56.100 0.135 0.000 0.710 68 R CB -0.053 30.307 30.300 0.100 0.000 1.905 68 R HN 0.710 8.980 8.270 -0.000 0.000 0.380 69 Y N 0.845 121.141 120.300 -0.006 0.000 2.634 69 Y HA -0.142 4.408 4.550 0.000 0.000 0.072 69 Y C -0.314 175.578 175.900 -0.012 0.000 1.791 69 Y CA 0.364 58.459 58.100 -0.008 0.000 1.315 69 Y CB -0.698 37.757 38.460 -0.008 0.000 1.961 69 Y HN 0.535 8.815 8.280 -0.000 0.000 0.276 70 L N 2.724 123.990 121.223 0.073 0.000 2.358 70 L HA 0.906 5.246 4.340 0.000 0.000 0.268 70 L C 1.273 178.157 176.870 0.024 0.000 1.032 70 L CA 0.572 55.432 54.840 0.035 0.000 0.805 70 L CB 1.181 43.237 42.059 -0.005 0.000 1.253 70 L HN 0.894 9.124 8.230 -0.000 0.000 0.452 71 G N 2.415 111.209 108.800 -0.011 0.000 2.596 71 G HA2 -0.364 3.596 3.960 0.000 0.000 0.421 71 G HA3 -0.364 3.596 3.960 0.000 0.000 0.421 71 G C 0.279 175.173 174.900 -0.010 0.000 1.364 71 G CA 1.345 46.420 45.100 -0.041 0.000 0.954 71 G HN 0.999 9.289 8.290 -0.000 0.000 0.524 72 K N -0.677 119.709 120.400 -0.024 0.000 4.224 72 K HA 0.590 4.910 4.320 0.000 0.000 0.287 72 K C 0.856 177.474 176.600 0.030 0.000 1.001 72 K CA -0.079 56.214 56.287 0.011 0.000 1.773 72 K CB 0.609 33.110 32.500 0.001 0.000 3.230 72 K HN 0.673 8.923 8.250 -0.000 0.000 0.889 73 R N 0.674 121.205 120.500 0.052 0.000 2.522 73 R HA 0.268 4.608 4.340 0.000 0.000 0.418 73 R C -2.752 173.642 176.300 0.158 0.000 0.973 73 R CA -1.209 54.960 56.100 0.115 0.000 1.096 73 R CB 0.205 30.587 30.300 0.136 0.000 1.449 73 R HN 0.207 8.477 8.270 -0.000 0.000 0.622 74 P HA -0.208 4.212 4.420 -0.000 0.000 0.261 74 P C -0.525 176.857 177.300 0.137 0.000 1.140 74 P CA 0.868 64.023 63.100 0.090 0.000 0.757 74 P CB 0.621 32.312 31.700 -0.015 0.000 0.735 75 D N 3.442 123.845 120.400 0.005 0.000 2.329 75 D HA 0.321 4.961 4.640 0.000 0.000 0.246 75 D C 0.126 176.461 176.300 0.059 0.000 1.111 75 D CA -0.012 53.861 54.000 -0.212 0.000 0.941 75 D CB 0.830 41.458 40.800 -0.288 0.000 1.169 75 D HN 0.375 8.745 8.370 -0.000 0.000 0.441 76 R N 0.355 120.848 120.500 -0.010 0.000 2.728 76 R HA 0.586 4.926 4.340 0.000 0.000 0.259 76 R C -1.580 174.648 176.300 -0.119 0.000 1.057 76 R CA -0.955 55.135 56.100 -0.017 0.000 0.908 76 R CB 0.723 30.966 30.300 -0.095 0.000 1.259 76 R HN 0.356 8.626 8.270 -0.000 0.000 0.472 77 K N 1.312 121.633 120.400 -0.132 0.000 2.931 77 K HA 0.128 4.448 4.320 0.000 0.000 0.321 77 K C -1.452 175.063 176.600 -0.142 0.000 1.191 77 K CA -0.911 55.282 56.287 -0.158 0.000 0.954 77 K CB 0.990 33.419 32.500 -0.119 0.000 1.350 77 K HN 0.841 9.091 8.250 -0.000 0.000 0.396 78 K N 0.986 121.253 120.400 -0.221 0.000 2.543 78 K HA 0.168 4.488 4.320 0.000 0.000 0.279 78 K C -0.272 176.230 176.600 -0.164 0.000 1.001 78 K CA 0.347 56.475 56.287 -0.264 0.000 1.088 78 K CB 0.130 32.486 32.500 -0.240 0.000 0.863 78 K HN 0.525 8.775 8.250 -0.000 0.000 0.488 79 A N 3.885 126.603 122.820 -0.170 0.000 2.301 79 A HA 0.408 4.728 4.320 0.000 0.000 0.312 79 A C 0.770 178.279 177.584 -0.125 0.000 1.182 79 A CA -0.932 51.050 52.037 -0.092 0.000 0.826 79 A CB 0.303 19.287 19.000 -0.027 0.000 1.134 79 A HN 0.985 9.135 8.150 -0.000 0.000 0.501 80 I N 2.522 123.042 120.570 -0.084 0.000 2.353 80 I HA 0.021 4.191 4.170 0.000 0.000 0.248 80 I C 0.350 176.425 176.117 -0.068 0.000 1.119 80 I CA 1.121 62.375 61.300 -0.076 0.000 1.417 80 I CB 0.095 38.066 38.000 -0.049 0.000 1.078 80 I HN 0.576 8.786 8.210 -0.000 0.000 0.421 81 V N 0.630 120.512 119.914 -0.054 0.000 3.570 81 V HA -0.287 3.833 4.120 0.000 0.000 0.510 81 V C 0.003 176.083 176.094 -0.023 0.000 0.682 81 V CA 0.541 62.818 62.300 -0.039 0.000 2.063 81 V CB -0.267 31.525 31.823 -0.053 0.000 2.487 81 V HN 0.733 8.923 8.190 -0.000 0.000 0.510 82 Q N 2.612 122.406 119.800 -0.010 0.000 2.793 82 Q HA 0.351 4.691 4.340 0.000 0.000 0.220 82 Q C 0.275 176.272 176.000 -0.004 0.000 1.123 82 Q CA 0.731 56.531 55.803 -0.004 0.000 1.073 82 Q CB 0.669 29.409 28.738 0.003 0.000 1.315 82 Q HN 1.806 10.076 8.270 -0.000 0.000 0.619 83 V N -0.148 119.766 119.914 -0.001 0.000 2.377 83 V HA 0.523 4.643 4.120 0.000 0.000 0.254 83 V C 0.760 176.857 176.094 0.005 0.000 1.060 83 V CA 0.497 62.798 62.300 0.001 0.000 1.068 83 V CB -0.937 30.887 31.823 0.002 0.000 1.113 83 V HN 1.074 9.264 8.190 -0.000 0.000 0.484 84 A N 4.611 127.435 122.820 0.007 0.000 2.826 84 A HA -0.119 4.201 4.320 0.000 0.000 0.216 84 A C -0.237 177.357 177.584 0.016 0.000 0.684 84 A CA 0.592 52.636 52.037 0.012 0.000 1.579 84 A CB -2.874 16.133 19.000 0.012 0.000 1.169 84 A HN 0.775 8.925 8.150 -0.000 0.000 0.672 85 P HA 0.072 4.492 4.420 -0.000 0.000 0.221 85 P C 1.136 178.452 177.300 0.026 0.000 1.141 85 P CA 1.618 64.731 63.100 0.022 0.000 0.794 85 P CB -0.498 31.215 31.700 0.021 0.000 0.764 86 G N 1.214 110.024 108.800 0.016 0.000 2.349 86 G HA2 -0.012 3.948 3.960 0.000 0.000 0.279 86 G HA3 -0.012 3.948 3.960 0.000 0.000 0.279 86 G C 0.018 174.942 174.900 0.039 0.000 0.739 86 G CA 0.083 45.190 45.100 0.013 0.000 1.132 86 G HN 0.428 8.718 8.290 -0.000 0.000 0.306 87 Q N 0.772 120.605 119.800 0.055 0.000 2.615 87 Q HA 0.747 5.087 4.340 0.000 0.000 0.298 87 Q C -0.663 175.415 176.000 0.131 0.000 1.023 87 Q CA -1.455 54.399 55.803 0.086 0.000 0.768 87 Q CB 1.431 30.217 28.738 0.080 0.000 1.500 87 Q HN 0.160 8.430 8.270 -0.000 0.000 0.441 88 K N -0.120 120.364 120.400 0.140 0.000 7.548 88 K HA -0.209 4.111 4.320 0.000 0.000 0.614 88 K C -0.370 176.363 176.600 0.221 0.000 2.594 88 K CA 1.058 57.453 56.287 0.180 0.000 1.990 88 K CB -0.779 31.858 32.500 0.229 0.000 2.036 88 K HN 0.872 9.122 8.250 -0.000 0.000 0.281 89 I N -0.869 119.824 120.570 0.205 0.000 4.063 89 I HA -0.386 3.784 4.170 0.000 0.000 0.156 89 I C 1.782 178.043 176.117 0.240 0.000 1.137 89 I CA 2.061 63.495 61.300 0.224 0.000 1.255 89 I CB -1.452 36.745 38.000 0.327 0.000 1.568 89 I HN 0.817 9.027 8.210 -0.000 0.000 0.223 90 E N 1.159 121.505 120.200 0.244 0.000 1.992 90 E HA -0.176 4.174 4.350 0.000 0.000 0.202 90 E C 2.079 178.765 176.600 0.143 0.000 1.007 90 E CA 1.670 58.286 56.400 0.360 0.000 0.857 90 E CB -0.197 29.652 29.700 0.249 0.000 0.796 90 E HN 0.546 8.906 8.360 -0.000 0.000 0.486 91 A N 0.836 123.691 122.820 0.060 0.000 2.272 91 A HA -0.042 4.278 4.320 0.000 0.000 0.213 91 A C 0.824 178.369 177.584 -0.065 0.000 1.183 91 A CA 0.481 52.498 52.037 -0.033 0.000 0.719 91 A CB -0.661 18.331 19.000 -0.013 0.000 0.771 91 A HN 0.225 8.375 8.150 -0.000 0.000 0.484 92 L N -0.480 120.732 121.223 -0.019 0.000 2.325 92 L HA 0.312 4.652 4.340 0.000 0.000 0.284 92 L C 0.946 177.761 176.870 -0.091 0.000 1.089 92 L CA 0.186 55.013 54.840 -0.022 0.000 0.836 92 L CB 0.599 42.688 42.059 0.051 0.000 1.184 92 L HN 0.530 8.760 8.230 -0.000 0.000 0.444 93 E N 2.521 122.639 120.200 -0.137 0.000 4.289 93 E HA -0.165 4.185 4.350 0.000 0.000 0.375 93 E C 0.504 176.839 176.600 -0.442 0.000 0.624 93 E CA 1.259 57.532 56.400 -0.213 0.000 1.443 93 E CB -1.244 28.379 29.700 -0.129 0.000 1.807 93 E HN 0.969 9.329 8.360 -0.000 0.000 0.378 94 G N -2.338 106.210 108.800 -0.421 0.000 3.826 94 G HA2 0.454 4.414 3.960 0.000 0.000 0.194 94 G HA3 0.454 4.414 3.960 0.000 0.000 0.194 94 G C 0.501 175.122 174.900 -0.465 0.000 2.087 94 G CA 0.968 45.774 45.100 -0.490 0.000 1.230 94 G HN 1.405 9.695 8.290 -0.000 0.000 0.393 95 L N 0.000 120.818 121.223 -0.675 0.000 2.949 95 L HA 0.000 4.340 4.340 0.000 0.000 0.249 95 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 95 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 95 L HN 0.000 8.230 8.230 -0.000 0.000 0.502