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 2ifq_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPCKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DCQDVASEXE VKCMPTFQFF KKGQKVGEFS GANKEKLEAT DATA SEQUENCE INELV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.218 176.300 -0.136 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.126 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 V N 3.483 123.279 119.914 -0.196 0.000 2.637 2 V HA 0.250 4.370 4.120 -0.001 0.000 0.296 2 V C 0.456 176.546 176.094 -0.007 0.000 1.046 2 V CA -0.372 61.835 62.300 -0.156 0.000 1.066 2 V CB 0.528 32.112 31.823 -0.398 0.000 0.968 2 V HN 0.532 8.722 8.190 -0.000 0.000 0.483 3 K N 4.486 124.908 120.400 0.036 0.000 2.234 3 K HA 0.345 4.665 4.320 -0.001 0.000 0.277 3 K C -0.215 176.416 176.600 0.050 0.000 1.038 3 K CA -0.551 55.758 56.287 0.037 0.000 0.888 3 K CB 1.141 33.654 32.500 0.022 0.000 1.091 3 K HN 0.533 8.783 8.250 -0.000 0.000 0.467 4 Q N 2.678 122.509 119.800 0.051 0.000 2.297 4 Q HA 0.236 4.575 4.340 -0.001 0.000 0.267 4 Q C 0.139 176.157 176.000 0.030 0.000 1.006 4 Q CA 0.048 55.878 55.803 0.045 0.000 0.896 4 Q CB 0.804 29.571 28.738 0.048 0.000 1.186 4 Q HN 0.376 8.646 8.270 -0.000 0.000 0.392 5 I N 2.512 123.096 120.570 0.024 0.000 2.362 5 I HA 0.185 4.354 4.170 -0.001 0.000 0.289 5 I C 0.416 176.550 176.117 0.027 0.000 0.994 5 I CA -0.250 61.073 61.300 0.038 0.000 1.158 5 I CB 1.358 39.405 38.000 0.078 0.000 1.315 5 I HN 0.654 8.864 8.210 -0.000 0.000 0.451 6 E N 3.764 123.982 120.200 0.029 0.000 2.876 6 E HA 0.171 4.520 4.350 -0.001 0.000 0.208 6 E C -0.379 176.234 176.600 0.022 0.000 0.981 6 E CA -0.216 56.196 56.400 0.019 0.000 1.174 6 E CB 0.883 30.593 29.700 0.016 0.000 1.047 6 E HN 0.649 9.009 8.360 -0.000 0.000 0.477 7 S N -1.228 114.492 115.700 0.034 0.000 2.567 7 S HA 0.269 4.739 4.470 -0.001 0.000 0.270 7 S C 0.301 174.935 174.600 0.057 0.000 1.152 7 S CA -0.977 57.242 58.200 0.032 0.000 0.835 7 S CB 1.872 65.090 63.200 0.029 0.000 1.115 7 S HN 0.038 8.348 8.310 -0.000 0.000 0.459 8 K N 0.620 121.044 120.400 0.041 0.000 2.057 8 K HA -0.097 4.222 4.320 -0.001 0.000 0.207 8 K C 1.661 178.323 176.600 0.102 0.000 1.049 8 K CA 2.179 58.506 56.287 0.067 0.000 0.931 8 K CB -0.873 31.645 32.500 0.030 0.000 0.714 8 K HN 0.720 8.970 8.250 -0.000 0.000 0.440 9 T N 0.849 115.440 114.554 0.060 0.000 2.652 9 T HA -0.184 4.166 4.350 -0.001 0.000 0.267 9 T C 1.862 176.590 174.700 0.047 0.000 1.039 9 T CA 1.620 63.747 62.100 0.045 0.000 1.153 9 T CB -0.363 68.521 68.868 0.026 0.000 0.863 9 T HN 0.452 8.692 8.240 -0.000 0.000 0.428 10 A N 0.679 123.531 122.820 0.054 0.000 1.933 10 A HA -0.023 4.296 4.320 -0.001 0.000 0.218 10 A C 2.028 179.639 177.584 0.044 0.000 1.175 10 A CA 1.368 53.428 52.037 0.039 0.000 0.628 10 A CB -0.962 18.062 19.000 0.039 0.000 0.814 10 A HN 0.484 8.634 8.150 -0.000 0.000 0.444 11 F N 0.715 120.631 119.950 -0.057 0.000 2.102 11 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 11 F C 2.574 178.310 175.800 -0.106 0.000 1.105 11 F CA 2.331 60.279 58.000 -0.087 0.000 1.239 11 F CB -0.388 38.571 39.000 -0.069 0.000 0.991 11 F HN 0.313 8.613 8.300 -0.000 0.000 0.474 12 Q N -0.099 119.722 119.800 0.034 0.000 2.084 12 Q HA -0.220 4.119 4.340 -0.001 0.000 0.202 12 Q C 2.135 178.058 176.000 -0.128 0.000 0.978 12 Q CA 1.957 57.720 55.803 -0.066 0.000 0.844 12 Q CB -0.357 28.395 28.738 0.023 0.000 0.898 12 Q HN 0.562 8.832 8.270 -0.000 0.000 0.426 13 E N 0.560 120.711 120.200 -0.080 0.000 2.110 13 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 13 E C 1.968 178.495 176.600 -0.121 0.000 0.988 13 E CA 0.934 57.287 56.400 -0.079 0.000 0.804 13 E CB -0.119 29.555 29.700 -0.043 0.000 0.745 13 E HN 0.348 8.708 8.360 -0.000 0.000 0.458 14 A N 1.162 123.881 122.820 -0.168 0.000 1.898 14 A HA -0.145 4.175 4.320 -0.001 0.000 0.216 14 A C 2.188 179.624 177.584 -0.248 0.000 1.181 14 A CA 0.973 52.895 52.037 -0.192 0.000 0.620 14 A CB -0.587 18.281 19.000 -0.220 0.000 0.819 14 A HN 0.121 8.271 8.150 -0.000 0.000 0.442 15 L N -0.515 120.482 121.223 -0.378 0.000 2.046 15 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 15 L C 1.959 178.701 176.870 -0.213 0.000 1.077 15 L CA 1.486 56.098 54.840 -0.380 0.000 0.747 15 L CB -0.693 41.035 42.059 -0.551 0.000 0.896 15 L HN 0.288 8.518 8.230 -0.000 0.000 0.432 16 D N 0.204 120.502 120.400 -0.170 0.000 2.218 16 D HA -0.107 4.532 4.640 -0.001 0.000 0.204 16 D C 1.853 178.107 176.300 -0.077 0.000 0.976 16 D CA 1.255 55.195 54.000 -0.101 0.000 0.853 16 D CB 0.099 40.852 40.800 -0.078 0.000 0.939 16 D HN 0.296 8.666 8.370 -0.000 0.000 0.481 17 A N -0.062 122.708 122.820 -0.084 0.000 2.307 17 A HA 0.431 4.751 4.320 -0.001 0.000 0.218 17 A C 1.966 179.517 177.584 -0.055 0.000 1.228 17 A CA 0.659 52.660 52.037 -0.060 0.000 0.857 17 A CB 0.013 18.979 19.000 -0.057 0.000 0.897 17 A HN 0.135 8.285 8.150 -0.000 0.000 0.495 18 A N -0.854 121.927 122.820 -0.066 0.000 2.067 18 A HA 0.397 4.717 4.320 -0.001 0.000 0.217 18 A C 1.971 179.539 177.584 -0.027 0.000 1.156 18 A CA 1.511 53.517 52.037 -0.051 0.000 0.683 18 A CB -0.890 18.073 19.000 -0.060 0.000 0.808 18 A HN 1.796 9.946 8.150 -0.000 0.000 0.455 19 G N 0.833 109.619 108.800 -0.023 0.000 2.622 19 G HA2 -0.453 3.507 3.960 -0.001 0.000 0.307 19 G HA3 -0.453 3.507 3.960 -0.001 0.000 0.307 19 G C 0.538 175.436 174.900 -0.003 0.000 1.226 19 G CA 1.008 46.102 45.100 -0.011 0.000 0.997 19 G HN 0.921 9.211 8.290 -0.000 0.000 0.551 20 D N 1.415 121.816 120.400 0.001 0.000 2.340 20 D HA 0.135 4.774 4.640 -0.001 0.000 0.220 20 D C 0.887 177.193 176.300 0.010 0.000 1.039 20 D CA 0.661 54.665 54.000 0.007 0.000 0.866 20 D CB -0.043 40.762 40.800 0.008 0.000 0.913 20 D HN 0.639 9.009 8.370 -0.000 0.000 0.523 21 K N 0.284 120.687 120.400 0.005 0.000 2.185 21 K HA 0.250 4.569 4.320 -0.001 0.000 0.271 21 K C -0.051 176.553 176.600 0.006 0.000 1.013 21 K CA -1.067 55.223 56.287 0.005 0.000 0.943 21 K CB 1.445 33.945 32.500 0.000 0.000 0.998 21 K HN 0.026 8.276 8.250 -0.000 0.000 0.468 22 L N 2.584 123.808 121.223 0.001 0.000 2.485 22 L HA 0.048 4.387 4.340 -0.001 0.000 0.275 22 L C -0.907 175.942 176.870 -0.034 0.000 1.207 22 L CA 0.291 55.132 54.840 0.002 0.000 0.855 22 L CB 0.776 42.821 42.059 -0.023 0.000 1.114 22 L HN 0.271 8.501 8.230 -0.000 0.000 0.485 23 V N 6.222 126.141 119.914 0.009 0.000 2.409 23 V HA 0.449 4.569 4.120 -0.001 0.000 0.291 23 V C -0.348 175.730 176.094 -0.028 0.000 1.020 23 V CA -0.647 61.633 62.300 -0.033 0.000 0.848 23 V CB 1.483 33.294 31.823 -0.021 0.000 0.990 23 V HN 0.632 8.822 8.190 -0.000 0.000 0.430 24 V N 6.872 126.654 119.914 -0.220 0.000 2.459 24 V HA 0.675 4.794 4.120 -0.001 0.000 0.295 24 V C -0.573 175.460 176.094 -0.103 0.000 1.029 24 V CA -0.208 61.911 62.300 -0.301 0.000 0.874 24 V CB 2.059 33.619 31.823 -0.439 0.000 0.985 24 V HN 0.637 8.827 8.190 -0.000 0.000 0.438 25 V N 5.913 125.764 119.914 -0.104 0.000 2.409 25 V HA 0.465 4.585 4.120 -0.001 0.000 0.291 25 V C -0.505 175.438 176.094 -0.252 0.000 1.020 25 V CA -0.617 61.616 62.300 -0.112 0.000 0.848 25 V CB 1.705 33.474 31.823 -0.090 0.000 0.990 25 V HN 0.931 9.121 8.190 -0.000 0.000 0.430 26 D N 4.156 124.322 120.400 -0.391 0.000 2.373 26 D HA 0.344 4.984 4.640 -0.001 0.000 0.227 26 D C -0.865 175.056 176.300 -0.631 0.000 1.091 26 D CA -0.335 53.241 54.000 -0.706 0.000 0.840 26 D CB 0.664 40.794 40.800 -1.118 0.000 1.060 26 D HN 0.260 8.630 8.370 -0.000 0.000 0.502 27 F N 2.469 122.133 119.950 -0.476 0.000 2.411 27 F HA 0.296 4.822 4.527 -0.001 0.000 0.355 27 F C 1.132 176.690 175.800 -0.404 0.000 1.117 27 F CA -0.276 57.515 58.000 -0.347 0.000 1.139 27 F CB 1.132 39.965 39.000 -0.279 0.000 1.120 27 F HN 0.196 8.496 8.300 -0.000 0.000 0.493 28 S N 2.148 117.744 115.700 -0.172 0.000 2.661 28 S HA 0.980 5.449 4.470 -0.001 0.000 0.285 28 S C -1.008 173.428 174.600 -0.274 0.000 1.138 28 S CA -0.888 57.155 58.200 -0.262 0.000 0.855 28 S CB 2.030 65.078 63.200 -0.254 0.000 1.136 28 S HN 0.847 9.157 8.310 -0.000 0.000 0.484 29 A N 0.417 122.974 122.820 -0.439 0.000 2.515 29 A HA 0.706 5.026 4.320 -0.001 0.000 0.298 29 A C 0.757 178.016 177.584 -0.542 0.000 1.059 29 A CA -0.221 51.466 52.037 -0.584 0.000 0.698 29 A CB 0.953 19.230 19.000 -1.206 0.000 1.289 29 A HN 1.399 9.549 8.150 -0.000 0.000 0.404 30 T N -1.501 112.856 114.554 -0.328 0.000 2.962 30 T HA -0.109 4.240 4.350 -0.001 0.000 0.270 30 T C 1.150 175.797 174.700 -0.088 0.000 1.088 30 T CA 1.626 63.639 62.100 -0.146 0.000 1.127 30 T CB -0.392 68.466 68.868 -0.017 0.000 0.883 30 T HN 0.925 9.165 8.240 -0.000 0.000 0.493 31 W N 0.389 121.689 121.300 0.000 0.000 3.256 31 W HA 0.475 5.135 4.660 -0.000 0.000 0.269 31 W C 0.238 176.759 176.519 0.003 0.000 1.310 31 W CA -1.305 56.041 57.345 0.001 0.000 1.673 31 W CB -1.061 28.397 29.460 -0.002 0.000 1.115 31 W HN 0.225 8.405 8.180 -0.000 0.000 0.686 32 C N 3.429 122.560 119.300 -0.281 0.000 2.239 32 C HA 0.597 5.057 4.460 -0.001 0.000 0.325 32 C C 2.098 177.043 174.990 -0.075 0.000 1.231 32 C CA 0.399 59.296 59.018 -0.202 0.000 1.652 32 C CB -0.004 27.415 27.740 -0.536 0.000 2.284 32 C HN 0.484 8.714 8.230 -0.000 0.000 0.499 33 G N 6.437 115.251 108.800 0.022 0.000 2.480 33 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.216 33 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.216 33 G C -0.751 174.161 174.900 0.020 0.000 1.200 33 G CA 1.148 46.266 45.100 0.029 0.000 0.782 33 G HN 0.624 8.914 8.290 -0.000 0.000 0.554 34 P HA -0.021 4.399 4.420 -0.000 0.000 0.218 34 P C 1.863 179.185 177.300 0.036 0.000 1.148 34 P CA 0.921 64.047 63.100 0.044 0.000 0.822 34 P CB -0.100 31.634 31.700 0.056 0.000 0.784 35 C N -0.302 118.980 119.300 -0.029 0.000 2.413 35 C HA -0.140 4.320 4.460 -0.001 0.000 0.276 35 C C 2.458 177.443 174.990 -0.008 0.000 1.236 35 C CA 0.990 59.973 59.018 -0.059 0.000 1.735 35 C CB -1.388 26.243 27.740 -0.183 0.000 2.031 35 C HN 0.295 8.525 8.230 -0.000 0.000 0.474 36 K N 0.217 120.610 120.400 -0.012 0.000 2.097 36 K HA -0.069 4.251 4.320 -0.001 0.000 0.205 36 K C 2.004 178.637 176.600 0.056 0.000 1.050 36 K CA 1.338 57.635 56.287 0.017 0.000 0.938 36 K CB -0.218 32.285 32.500 0.006 0.000 0.718 36 K HN 0.532 8.782 8.250 -0.000 0.000 0.442 37 M N 0.192 119.829 119.600 0.063 0.000 2.229 37 M HA -0.100 4.380 4.480 -0.001 0.000 0.264 37 M C 2.188 178.567 176.300 0.131 0.000 1.063 37 M CA 1.295 56.644 55.300 0.082 0.000 1.114 37 M CB -0.040 32.600 32.600 0.067 0.000 1.387 37 M HN 0.136 8.426 8.290 -0.000 0.000 0.420 38 I N 0.004 120.676 120.570 0.170 0.000 3.419 38 I HA -0.166 4.003 4.170 -0.001 0.000 0.286 38 I C 2.260 178.585 176.117 0.347 0.000 1.268 38 I CA 0.593 62.062 61.300 0.282 0.000 1.414 38 I CB -0.096 38.103 38.000 0.333 0.000 1.074 38 I HN 0.216 8.426 8.210 -0.000 0.000 0.457 39 K N 1.640 122.191 120.400 0.251 0.000 2.020 39 K HA -0.170 4.150 4.320 -0.001 0.000 0.212 39 K C -0.727 176.109 176.600 0.393 0.000 1.050 39 K CA 1.917 58.388 56.287 0.306 0.000 0.929 39 K CB -0.939 31.671 32.500 0.183 0.000 0.714 39 K HN 0.223 8.473 8.250 -0.000 0.000 0.443 40 P HA -0.150 4.270 4.420 -0.000 0.000 0.216 40 P C 1.051 178.529 177.300 0.296 0.000 1.150 40 P CA 0.995 64.225 63.100 0.216 0.000 0.837 40 P CB -0.090 31.692 31.700 0.137 0.000 0.786 41 F N -0.792 119.270 119.950 0.186 0.000 2.186 41 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 41 F C 2.071 178.004 175.800 0.221 0.000 1.090 41 F CA 1.044 59.149 58.000 0.174 0.000 1.307 41 F CB -0.935 38.162 39.000 0.162 0.000 1.019 41 F HN -0.209 8.091 8.300 -0.000 0.000 0.489 42 F N 0.609 120.608 119.950 0.083 0.000 2.134 42 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 42 F C 2.469 178.135 175.800 -0.225 0.000 1.097 42 F CA 2.219 60.202 58.000 -0.030 0.000 1.264 42 F CB -0.897 38.203 39.000 0.166 0.000 1.001 42 F HN 0.028 8.328 8.300 -0.000 0.000 0.479 43 H N -0.842 118.203 119.070 -0.043 0.000 2.353 43 H HA -0.128 4.428 4.556 -0.001 0.000 0.300 43 H C 2.672 177.818 175.328 -0.302 0.000 1.090 43 H CA 1.932 57.866 56.048 -0.189 0.000 1.327 43 H CB -0.618 29.119 29.762 -0.041 0.000 1.383 43 H HN 0.331 8.611 8.280 -0.000 0.000 0.508 44 S N 0.402 116.033 115.700 -0.114 0.000 2.370 44 S HA -0.170 4.300 4.470 -0.001 0.000 0.226 44 S C 2.120 176.523 174.600 -0.329 0.000 1.033 44 S CA 1.301 59.399 58.200 -0.171 0.000 1.011 44 S CB -0.652 62.511 63.200 -0.062 0.000 0.852 44 S HN 0.370 8.680 8.310 -0.000 0.000 0.457 45 L N 2.178 123.094 121.223 -0.511 0.000 2.083 45 L HA -0.084 4.255 4.340 -0.001 0.000 0.209 45 L C 3.194 179.624 176.870 -0.732 0.000 1.083 45 L CA 1.428 56.002 54.840 -0.443 0.000 0.752 45 L CB -0.852 40.981 42.059 -0.376 0.000 0.899 45 L HN 0.636 8.866 8.230 -0.000 0.000 0.433 46 S N -0.544 114.317 115.700 -1.398 0.000 2.399 46 S HA -0.200 4.269 4.470 -0.001 0.000 0.231 46 S C 1.696 175.938 174.600 -0.596 0.000 1.022 46 S CA 1.232 58.474 58.200 -1.597 0.000 0.983 46 S CB -0.281 62.076 63.200 -1.404 0.000 0.803 46 S HN 0.510 8.820 8.310 -0.000 0.000 0.480 47 E N 1.014 120.970 120.200 -0.407 0.000 2.158 47 E HA -0.012 4.337 4.350 -0.001 0.000 0.191 47 E C 2.109 178.592 176.600 -0.195 0.000 0.982 47 E CA 0.757 57.022 56.400 -0.225 0.000 0.823 47 E CB -0.083 29.520 29.700 -0.163 0.000 0.766 47 E HN 0.665 9.025 8.360 -0.000 0.000 0.468 48 K N 0.476 120.735 120.400 -0.234 0.000 2.076 48 K HA -0.069 4.251 4.320 -0.001 0.000 0.204 48 K C 0.111 176.491 176.600 -0.367 0.000 1.051 48 K CA 0.814 56.918 56.287 -0.306 0.000 0.949 48 K CB 0.164 32.439 32.500 -0.374 0.000 0.726 48 K HN 0.032 8.281 8.250 -0.000 0.000 0.443 49 Y N 1.566 121.828 120.300 -0.064 0.000 2.888 49 Y HA 0.113 4.662 4.550 -0.001 0.000 0.341 49 Y C 1.007 176.944 175.900 0.062 0.000 1.241 49 Y CA -0.549 57.580 58.100 0.048 0.000 1.440 49 Y CB 0.768 39.337 38.460 0.182 0.000 1.517 49 Y HN 0.142 8.422 8.280 -0.000 0.000 0.518 50 S N -1.099 114.650 115.700 0.081 0.000 2.515 50 S HA -0.157 4.313 4.470 -0.001 0.000 0.231 50 S C 0.934 175.582 174.600 0.080 0.000 0.987 50 S CA 0.798 59.026 58.200 0.047 0.000 0.936 50 S CB -0.553 62.642 63.200 -0.008 0.000 0.766 50 S HN 0.818 9.128 8.310 -0.000 0.000 0.528 51 N N 0.372 119.139 118.700 0.111 0.000 2.251 51 N HA 0.245 4.985 4.740 -0.001 0.000 0.217 51 N C -0.567 175.004 175.510 0.102 0.000 1.124 51 N CA -0.378 52.725 53.050 0.089 0.000 0.843 51 N CB 0.523 39.049 38.487 0.066 0.000 1.024 51 N HN 0.146 8.526 8.380 -0.000 0.000 0.501 52 V N 1.526 121.537 119.914 0.160 0.000 2.628 52 V HA 0.382 4.502 4.120 -0.001 0.000 0.306 52 V C 0.000 176.164 176.094 0.116 0.000 1.045 52 V CA -0.851 61.502 62.300 0.087 0.000 0.905 52 V CB 2.194 34.048 31.823 0.051 0.000 0.997 52 V HN 0.177 8.367 8.190 -0.000 0.000 0.436 53 I N 4.360 124.915 120.570 -0.024 0.000 2.325 53 I HA 0.345 4.514 4.170 -0.001 0.000 0.291 53 I C -0.932 175.119 176.117 -0.110 0.000 1.019 53 I CA 0.124 61.424 61.300 -0.000 0.000 1.302 53 I CB 0.528 38.503 38.000 -0.043 0.000 1.401 53 I HN 0.395 8.605 8.210 -0.000 0.000 0.485 54 F N 6.962 126.841 119.950 -0.118 0.000 2.411 54 F HA 0.528 5.054 4.527 -0.002 0.000 0.352 54 F C -0.098 175.680 175.800 -0.037 0.000 1.123 54 F CA -0.505 57.405 58.000 -0.149 0.000 1.044 54 F CB 1.123 39.853 39.000 -0.450 0.000 1.135 54 F HN 0.144 8.444 8.300 -0.000 0.000 0.461 55 L N 2.937 124.275 121.223 0.191 0.000 2.346 55 L HA 0.552 4.891 4.340 -0.001 0.000 0.276 55 L C -0.471 176.489 176.870 0.150 0.000 1.006 55 L CA -0.768 54.140 54.840 0.113 0.000 0.817 55 L CB 2.214 44.266 42.059 -0.011 0.000 1.272 55 L HN 0.555 8.785 8.230 -0.000 0.000 0.421 56 E N 2.177 122.424 120.200 0.079 0.000 2.176 56 E HA 0.547 4.897 4.350 -0.001 0.000 0.267 56 E C -1.717 174.816 176.600 -0.111 0.000 0.893 56 E CA -0.629 55.749 56.400 -0.037 0.000 0.761 56 E CB 2.241 31.979 29.700 0.064 0.000 1.133 56 E HN 0.332 8.692 8.360 -0.000 0.000 0.409 57 V N 4.584 124.352 119.914 -0.243 0.000 2.407 57 V HA 0.143 4.262 4.120 -0.001 0.000 0.291 57 V C -0.371 175.650 176.094 -0.121 0.000 1.018 57 V CA -0.941 61.239 62.300 -0.200 0.000 0.842 57 V CB 1.523 33.120 31.823 -0.377 0.000 0.996 57 V HN 0.718 8.908 8.190 -0.000 0.000 0.426 58 D N 3.674 124.037 120.400 -0.062 0.000 2.343 58 D HA 0.103 4.742 4.640 -0.001 0.000 0.255 58 D C 1.255 177.552 176.300 -0.005 0.000 1.187 58 D CA -0.130 53.843 54.000 -0.046 0.000 0.875 58 D CB 2.121 42.900 40.800 -0.034 0.000 1.136 58 D HN 0.417 8.787 8.370 -0.000 0.000 0.469 59 V N 1.720 121.640 119.914 0.010 0.000 2.568 59 V HA -0.172 3.948 4.120 -0.001 0.000 0.253 59 V C 1.286 177.400 176.094 0.034 0.000 1.072 59 V CA 1.402 63.727 62.300 0.042 0.000 1.084 59 V CB -0.298 31.546 31.823 0.035 0.000 0.676 59 V HN 0.355 8.545 8.190 -0.000 0.000 0.469 60 D N 0.640 121.060 120.400 0.035 0.000 2.269 60 D HA -0.075 4.564 4.640 -0.001 0.000 0.208 60 D C 1.735 178.049 176.300 0.024 0.000 0.963 60 D CA 1.304 55.329 54.000 0.041 0.000 0.864 60 D CB -0.162 40.673 40.800 0.057 0.000 0.936 60 D HN 0.525 8.895 8.370 -0.000 0.000 0.505 61 D N -0.766 119.642 120.400 0.014 0.000 2.234 61 D HA -0.020 4.620 4.640 -0.001 0.000 0.205 61 D C 0.413 176.716 176.300 0.004 0.000 0.962 61 D CA 0.511 54.516 54.000 0.009 0.000 0.855 61 D CB 0.233 41.036 40.800 0.006 0.000 0.951 61 D HN 0.141 8.511 8.370 -0.000 0.000 0.500 62 C N 1.505 120.806 119.300 0.001 0.000 3.465 62 C HA 0.254 4.714 4.460 -0.001 0.000 0.193 62 C C 1.619 176.598 174.990 -0.019 0.000 1.515 62 C CA -0.878 58.132 59.018 -0.014 0.000 1.340 62 C CB -0.148 27.575 27.740 -0.030 0.000 1.928 62 C HN 0.197 8.427 8.230 -0.000 0.000 0.510 63 Q N 1.359 121.152 119.800 -0.012 0.000 2.124 63 Q HA -0.189 4.151 4.340 -0.001 0.000 0.202 63 Q C 1.792 177.769 176.000 -0.039 0.000 0.977 63 Q CA 2.055 57.848 55.803 -0.017 0.000 0.850 63 Q CB 0.139 28.873 28.738 -0.006 0.000 0.901 63 Q HN 0.825 9.095 8.270 -0.000 0.000 0.429 64 D N 0.428 120.805 120.400 -0.038 0.000 2.104 64 D HA -0.151 4.488 4.640 -0.001 0.000 0.194 64 D C 1.895 178.147 176.300 -0.081 0.000 0.994 64 D CA 1.193 55.164 54.000 -0.048 0.000 0.830 64 D CB -0.741 40.039 40.800 -0.033 0.000 0.959 64 D HN 0.090 8.460 8.370 -0.000 0.000 0.452 65 V N 1.352 121.200 119.914 -0.110 0.000 2.295 65 V HA -0.194 3.925 4.120 -0.001 0.000 0.246 65 V C 2.858 178.837 176.094 -0.192 0.000 1.049 65 V CA 1.916 64.092 62.300 -0.206 0.000 1.024 65 V CB -1.085 30.528 31.823 -0.350 0.000 0.648 65 V HN 0.409 8.599 8.190 -0.000 0.000 0.447 66 A N -0.547 122.191 122.820 -0.137 0.000 1.883 66 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 66 A C 2.577 180.018 177.584 -0.238 0.000 1.186 66 A CA 2.427 54.322 52.037 -0.238 0.000 0.624 66 A CB -0.867 18.059 19.000 -0.123 0.000 0.822 66 A HN 0.486 8.636 8.150 -0.000 0.000 0.444 67 S N -0.571 115.045 115.700 -0.140 0.000 2.355 67 S HA -0.112 4.357 4.470 -0.001 0.000 0.222 67 S C 1.223 175.760 174.600 -0.105 0.000 1.031 67 S CA 1.281 59.416 58.200 -0.108 0.000 0.993 67 S CB -0.378 62.781 63.200 -0.068 0.000 0.859 67 S HN 0.641 8.951 8.310 -0.000 0.000 0.453 71 V N 1.767 121.496 119.914 -0.309 0.000 2.572 71 V HA 0.121 4.240 4.120 -0.001 0.000 0.291 71 V C 1.342 177.327 176.094 -0.182 0.000 1.039 71 V CA 0.715 62.809 62.300 -0.344 0.000 1.055 71 V CB 1.243 32.707 31.823 -0.599 0.000 0.969 71 V HN 0.199 8.389 8.190 -0.000 0.000 0.482 72 K N 2.278 122.603 120.400 -0.125 0.000 2.412 72 K HA 0.263 4.583 4.320 -0.001 0.000 0.201 72 K C 0.077 176.671 176.600 -0.011 0.000 1.275 72 K CA 0.169 56.426 56.287 -0.051 0.000 0.910 72 K CB 0.752 33.233 32.500 -0.032 0.000 1.346 72 K HN 0.588 8.838 8.250 -0.000 0.000 0.490 73 C N 2.158 121.442 119.300 -0.027 0.000 2.454 73 C HA 0.577 5.037 4.460 -0.001 0.000 0.336 73 C C -0.247 174.713 174.990 -0.049 0.000 1.189 73 C CA -0.949 58.071 59.018 0.005 0.000 1.877 73 C CB 1.041 28.794 27.740 0.021 0.000 2.348 73 C HN 0.329 8.559 8.230 -0.000 0.000 0.508 74 M N 4.140 123.716 119.600 -0.040 0.000 2.294 74 M HA 0.395 4.875 4.480 -0.001 0.000 0.335 74 M C -2.338 173.888 176.300 -0.123 0.000 1.079 74 M CA -2.091 53.113 55.300 -0.161 0.000 0.982 74 M CB 1.481 33.885 32.600 -0.327 0.000 1.651 74 M HN 0.429 8.719 8.290 -0.000 0.000 0.437 75 P HA 0.281 4.701 4.420 -0.000 0.000 0.276 75 P C -0.713 176.352 177.300 -0.392 0.000 1.244 75 P CA -0.167 62.717 63.100 -0.360 0.000 0.801 75 P CB 0.757 32.166 31.700 -0.485 0.000 1.006 76 T N 1.753 116.013 114.554 -0.489 0.000 2.829 76 T HA 0.544 4.893 4.350 -0.001 0.000 0.280 76 T C -0.688 173.599 174.700 -0.689 0.000 0.999 76 T CA -0.021 61.819 62.100 -0.433 0.000 0.983 76 T CB 0.226 68.964 68.868 -0.217 0.000 0.968 76 T HN 0.105 8.345 8.240 -0.000 0.000 0.446 77 F N 2.340 122.067 119.950 -0.372 0.000 2.444 77 F HA 0.474 5.000 4.527 -0.001 0.000 0.342 77 F C 0.733 176.269 175.800 -0.440 0.000 1.121 77 F CA -0.868 56.831 58.000 -0.501 0.000 0.997 77 F CB 1.467 40.019 39.000 -0.748 0.000 1.130 77 F HN 0.313 8.613 8.300 -0.000 0.000 0.454 78 Q N 2.946 122.587 119.800 -0.265 0.000 2.345 78 Q HA 0.618 4.958 4.340 -0.001 0.000 0.268 78 Q C -1.594 174.040 176.000 -0.610 0.000 1.054 78 Q CA -0.872 54.784 55.803 -0.244 0.000 0.835 78 Q CB 2.744 31.521 28.738 0.066 0.000 1.339 78 Q HN 0.491 8.761 8.270 -0.000 0.000 0.447 79 F N 1.499 121.269 119.950 -0.301 0.000 2.529 79 F HA 0.540 5.066 4.527 -0.001 0.000 0.320 79 F C -0.798 174.718 175.800 -0.474 0.000 1.118 79 F CA -0.629 57.238 58.000 -0.222 0.000 0.915 79 F CB 1.121 40.056 39.000 -0.108 0.000 1.161 79 F HN 0.376 8.676 8.300 -0.000 0.000 0.445 80 F N 2.081 122.097 119.950 0.109 0.000 2.540 80 F HA 0.683 5.210 4.527 -0.001 0.000 0.317 80 F C -0.416 175.402 175.800 0.030 0.000 1.104 80 F CA -1.009 57.023 58.000 0.053 0.000 0.913 80 F CB 2.357 41.352 39.000 -0.008 0.000 1.170 80 F HN 0.197 8.497 8.300 -0.000 0.000 0.450 81 K N 2.116 122.627 120.400 0.186 0.000 2.565 81 K HA 0.366 4.685 4.320 -0.001 0.000 0.251 81 K C -0.913 175.735 176.600 0.080 0.000 0.956 81 K CA -0.848 55.499 56.287 0.100 0.000 0.809 81 K CB 1.158 33.696 32.500 0.063 0.000 1.267 81 K HN 0.487 8.737 8.250 -0.000 0.000 0.438 82 K N 3.062 123.495 120.400 0.055 0.000 3.278 82 K HA -0.249 4.070 4.320 -0.001 0.000 0.270 82 K C 0.372 177.001 176.600 0.049 0.000 0.955 82 K CA 1.010 57.321 56.287 0.039 0.000 0.723 82 K CB -1.730 30.788 32.500 0.030 0.000 1.382 82 K HN 1.177 9.427 8.250 -0.000 0.000 0.461 83 G N -0.118 108.718 108.800 0.060 0.000 2.148 83 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.254 83 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.254 83 G C -0.195 174.766 174.900 0.102 0.000 0.981 83 G CA 0.731 45.868 45.100 0.062 0.000 0.670 83 G HN 0.480 8.770 8.290 -0.000 0.000 0.528 84 Q N -0.814 119.069 119.800 0.138 0.000 2.372 84 Q HA 0.526 4.865 4.340 -0.001 0.000 0.273 84 Q C -0.273 175.844 176.000 0.196 0.000 1.078 84 Q CA -0.916 54.971 55.803 0.140 0.000 0.806 84 Q CB 2.030 30.814 28.738 0.077 0.000 1.332 84 Q HN 0.209 8.479 8.270 -0.000 0.000 0.435 85 K N 1.654 122.146 120.400 0.153 0.000 2.338 85 K HA 0.137 4.456 4.320 -0.001 0.000 0.290 85 K C 0.450 177.002 176.600 -0.080 0.000 1.069 85 K CA -0.006 56.220 56.287 -0.101 0.000 0.941 85 K CB 0.482 32.929 32.500 -0.089 0.000 1.023 85 K HN 0.580 8.830 8.250 -0.000 0.000 0.477 86 V N 0.741 120.598 119.914 -0.095 0.000 3.605 86 V HA 0.471 4.590 4.120 -0.001 0.000 0.284 86 V C 0.419 176.506 176.094 -0.012 0.000 1.386 86 V CA 0.372 62.656 62.300 -0.027 0.000 1.053 86 V CB 0.301 32.122 31.823 -0.004 0.000 0.857 86 V HN 0.724 8.914 8.190 -0.000 0.000 0.436 87 G N -0.189 108.622 108.800 0.019 0.000 2.519 87 G HA2 0.568 4.528 3.960 -0.001 0.000 0.292 87 G HA3 0.568 4.528 3.960 -0.001 0.000 0.292 87 G C -1.934 173.110 174.900 0.239 0.000 1.507 87 G CA -0.140 45.026 45.100 0.111 0.000 0.806 87 G HN 0.408 8.698 8.290 -0.000 0.000 0.523 88 E N -0.752 119.604 120.200 0.260 0.000 2.363 88 E HA 0.695 5.044 4.350 -0.001 0.000 0.281 88 E C -1.656 175.156 176.600 0.354 0.000 0.953 88 E CA -0.973 55.583 56.400 0.259 0.000 0.778 88 E CB 2.191 31.947 29.700 0.094 0.000 1.220 88 E HN 0.961 9.321 8.360 -0.000 0.000 0.431 89 F N -0.076 120.039 119.950 0.275 0.000 2.686 89 F HA 0.770 5.297 4.527 -0.001 0.000 0.311 89 F C -1.383 174.554 175.800 0.229 0.000 1.128 89 F CA -0.761 57.367 58.000 0.214 0.000 0.946 89 F CB 1.534 40.658 39.000 0.206 0.000 1.336 89 F HN 0.221 8.521 8.300 -0.000 0.000 0.457 90 S N 0.057 115.967 115.700 0.350 0.000 2.607 90 S HA 0.919 5.388 4.470 -0.001 0.000 0.303 90 S C -0.272 174.557 174.600 0.383 0.000 1.086 90 S CA -0.290 58.033 58.200 0.205 0.000 0.995 90 S CB 1.407 64.669 63.200 0.104 0.000 1.084 90 S HN 1.827 10.137 8.310 -0.000 0.000 0.507 91 G N 0.311 109.272 108.800 0.269 0.000 2.697 91 G HA2 0.294 4.253 3.960 -0.001 0.000 0.686 91 G HA3 0.294 4.253 3.960 -0.001 0.000 0.686 91 G C -0.291 174.866 174.900 0.429 0.000 1.179 91 G CA -0.532 44.742 45.100 0.290 0.000 0.765 91 G HN 1.210 9.500 8.290 -0.000 0.000 0.649 92 A N 1.211 124.215 122.820 0.308 0.000 3.077 92 A HA 0.485 4.805 4.320 -0.001 0.000 0.255 92 A C 0.751 178.492 177.584 0.262 0.000 1.728 92 A CA 0.134 52.370 52.037 0.331 0.000 1.383 92 A CB -0.354 18.771 19.000 0.208 0.000 1.097 92 A HN 0.918 9.068 8.150 -0.000 0.000 0.634 93 N N 1.232 120.128 118.700 0.327 0.000 2.558 93 N HA 0.144 4.883 4.740 -0.001 0.000 0.233 93 N C 0.777 176.367 175.510 0.132 0.000 1.038 93 N CA -0.103 53.047 53.050 0.167 0.000 0.934 93 N CB 0.599 39.138 38.487 0.086 0.000 1.175 93 N HN 0.491 8.871 8.380 -0.000 0.000 0.512 94 K N 2.040 122.459 120.400 0.032 0.000 2.026 94 K HA -0.120 4.200 4.320 -0.001 0.000 0.208 94 K C 1.099 177.743 176.600 0.075 0.000 1.048 94 K CA 1.401 57.667 56.287 -0.033 0.000 0.929 94 K CB 0.284 32.439 32.500 -0.575 0.000 0.713 94 K HN 0.564 8.814 8.250 -0.000 0.000 0.439 95 E N 0.865 121.058 120.200 -0.012 0.000 2.106 95 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 95 E C 2.022 178.627 176.600 0.009 0.000 0.984 95 E CA 0.892 57.304 56.400 0.019 0.000 0.806 95 E CB 0.053 29.742 29.700 -0.019 0.000 0.750 95 E HN 0.204 8.564 8.360 -0.000 0.000 0.458 96 K N 0.895 121.255 120.400 -0.067 0.000 2.097 96 K HA -0.174 4.145 4.320 -0.001 0.000 0.206 96 K C 2.211 178.758 176.600 -0.087 0.000 1.049 96 K CA 0.711 56.876 56.287 -0.203 0.000 0.933 96 K CB -0.030 32.179 32.500 -0.484 0.000 0.717 96 K HN 0.026 8.276 8.250 -0.000 0.000 0.442 97 L N 1.900 123.207 121.223 0.140 0.000 1.994 97 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 97 L C 2.201 179.182 176.870 0.186 0.000 1.071 97 L CA 2.034 57.053 54.840 0.298 0.000 0.745 97 L CB -0.691 41.472 42.059 0.174 0.000 0.892 97 L HN 0.291 8.521 8.230 -0.000 0.000 0.431 98 E N -0.724 119.604 120.200 0.214 0.000 2.077 98 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 98 E C 2.087 178.704 176.600 0.028 0.000 0.989 98 E CA 1.120 57.608 56.400 0.147 0.000 0.800 98 E CB -0.208 29.673 29.700 0.302 0.000 0.746 98 E HN 0.606 8.966 8.360 -0.000 0.000 0.452 99 A N 0.180 123.010 122.820 0.017 0.000 1.940 99 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 99 A C 2.361 179.877 177.584 -0.113 0.000 1.176 99 A CA 2.066 54.079 52.037 -0.040 0.000 0.631 99 A CB -0.919 18.048 19.000 -0.055 0.000 0.814 99 A HN 0.353 8.503 8.150 -0.000 0.000 0.446 100 T N 0.179 114.638 114.554 -0.158 0.000 2.777 100 T HA -0.046 4.303 4.350 -0.001 0.000 0.266 100 T C 1.802 176.319 174.700 -0.304 0.000 1.040 100 T CA 1.409 63.315 62.100 -0.324 0.000 1.141 100 T CB -0.378 68.137 68.868 -0.588 0.000 0.868 100 T HN 0.425 8.665 8.240 -0.000 0.000 0.444 101 I N 1.585 122.043 120.570 -0.187 0.000 2.179 101 I HA -0.202 3.967 4.170 -0.001 0.000 0.242 101 I C 2.549 178.472 176.117 -0.324 0.000 1.088 101 I CA 1.343 62.502 61.300 -0.237 0.000 1.357 101 I CB -0.420 37.373 38.000 -0.345 0.000 1.051 101 I HN 0.256 8.466 8.210 -0.000 0.000 0.409 102 N N 1.000 119.514 118.700 -0.310 0.000 2.069 102 N HA -0.278 4.462 4.740 -0.001 0.000 0.191 102 N C 1.831 177.298 175.510 -0.072 0.000 1.031 102 N CA 1.735 54.692 53.050 -0.155 0.000 0.852 102 N CB -0.085 38.407 38.487 0.007 0.000 1.018 102 N HN 0.481 8.861 8.380 -0.000 0.000 0.423 103 E N -0.155 119.990 120.200 -0.091 0.000 2.268 103 E HA -0.152 4.198 4.350 -0.001 0.000 0.195 103 E C 1.392 177.951 176.600 -0.068 0.000 0.995 103 E CA 0.904 57.261 56.400 -0.070 0.000 0.836 103 E CB -0.193 29.454 29.700 -0.088 0.000 0.763 103 E HN 0.460 8.820 8.360 -0.000 0.000 0.491 104 L N 1.301 122.470 121.223 -0.091 0.000 2.640 104 L HA 0.194 4.533 4.340 -0.001 0.000 0.230 104 L C 0.601 177.450 176.870 -0.036 0.000 1.123 104 L CA -0.514 54.289 54.840 -0.063 0.000 0.900 104 L CB 0.671 42.688 42.059 -0.071 0.000 1.146 104 L HN -0.026 8.204 8.230 -0.000 0.000 0.484 105 V N 0.000 119.894 119.914 -0.034 0.000 2.409 105 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 105 V CA 0.000 62.303 62.300 0.006 0.000 1.235 105 V CB 0.000 31.862 31.823 0.066 0.000 1.184 105 V HN 0.000 8.190 8.190 -0.000 0.000 0.556