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 2jq3_1_A DATA FIRST_RESID 1 DATA SEQUENCE SEAEDASLLS FMQGYMKHAT KTAKDALSSV QESQVAQQAR GWVTDGFSSL DATA SEQUENCE KDYWSTVKDK FSEFWDLDPE VRPTSAVAA 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 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 1 S C 0.000 174.592 174.600 -0.014 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 2 E N 0.049 120.241 120.200 -0.013 0.000 2.380 2 E HA 0.173 4.504 4.350 -0.031 0.000 0.281 2 E C -1.801 174.788 176.600 -0.018 0.000 0.999 2 E CA -0.108 56.276 56.400 -0.026 0.000 0.800 2 E CB 0.735 30.410 29.700 -0.042 0.000 1.228 2 E HN 0.183 8.539 8.360 -0.006 0.000 0.436 3 A N 2.959 125.765 122.820 -0.023 0.000 2.496 3 A HA -0.021 4.295 4.320 -0.007 0.000 0.278 3 A C 0.703 178.283 177.584 -0.007 0.000 1.137 3 A CA 0.315 52.344 52.037 -0.013 0.000 0.805 3 A CB 0.133 19.124 19.000 -0.015 0.000 1.077 3 A HN 0.440 8.571 8.150 -0.031 0.000 0.513 4 E N 4.184 124.386 120.200 0.004 0.000 2.338 4 E HA -0.335 4.028 4.350 0.022 0.000 0.197 4 E C 0.116 176.726 176.600 0.017 0.000 1.007 4 E CA 1.451 57.860 56.400 0.015 0.000 0.849 4 E CB 0.175 29.885 29.700 0.017 0.000 0.774 4 E HN 0.625 8.987 8.360 0.003 0.000 0.506 5 D N -2.009 118.397 120.400 0.010 0.000 2.144 5 D HA -0.181 4.467 4.640 0.013 0.000 0.199 5 D C 0.170 176.478 176.300 0.014 0.000 0.984 5 D CA 1.069 55.076 54.000 0.011 0.000 0.834 5 D CB -0.228 40.576 40.800 0.006 0.000 0.955 5 D HN -0.144 8.176 8.370 0.005 0.053 0.465 6 A N -0.057 122.768 122.820 0.008 0.000 2.545 6 A HA -0.175 4.151 4.320 0.010 0.000 0.253 6 A C -0.400 177.204 177.584 0.033 0.000 1.074 6 A CA -0.060 51.983 52.037 0.010 0.000 0.760 6 A CB 0.333 19.325 19.000 -0.014 0.000 1.005 6 A HN -0.751 7.392 8.150 0.001 0.007 0.506 7 S N 1.364 117.087 115.700 0.039 0.000 2.626 7 S HA -0.049 4.454 4.470 0.054 0.000 0.257 7 S C 1.598 176.253 174.600 0.092 0.000 1.288 7 S CA -0.743 57.489 58.200 0.055 0.000 0.980 7 S CB 0.634 63.859 63.200 0.042 0.000 0.975 7 S HN -0.190 8.138 8.310 0.030 0.000 0.577 8 L N -1.682 119.600 121.223 0.099 0.000 2.651 8 L HA -0.155 4.319 4.340 0.223 0.000 0.236 8 L C 0.021 176.982 176.870 0.150 0.000 1.173 8 L CA 2.076 57.000 54.840 0.140 0.000 0.843 8 L CB -0.872 41.228 42.059 0.068 0.000 0.964 8 L HN 0.365 8.637 8.230 0.071 0.000 0.454 9 L N -3.446 117.841 121.223 0.105 0.000 2.554 9 L HA -0.170 4.223 4.340 0.089 0.000 0.226 9 L C 1.687 178.615 176.870 0.097 0.000 1.137 9 L CA 0.815 55.708 54.840 0.089 0.000 0.863 9 L CB -1.110 40.982 42.059 0.056 0.000 0.985 9 L HN -0.432 7.712 8.230 0.085 0.138 0.451 10 S N 0.997 116.755 115.700 0.097 0.000 2.349 10 S HA -0.271 4.323 4.470 -0.011 -0.130 0.216 10 S C 1.651 176.252 174.600 0.002 0.000 1.033 10 S CA 3.841 62.040 58.200 -0.002 0.000 1.021 10 S CB -0.039 63.088 63.200 -0.120 0.000 0.968 10 S HN 0.159 8.369 8.310 0.126 0.175 0.426 11 F N -0.619 119.351 119.950 0.033 0.000 2.085 11 F HA -0.409 4.153 4.527 0.059 0.000 0.299 11 F C 2.277 178.130 175.800 0.089 0.000 1.096 11 F CA 3.680 61.710 58.000 0.050 0.000 1.227 11 F CB -0.294 38.718 39.000 0.020 0.000 0.983 11 F HN 0.057 8.540 8.300 0.305 0.000 0.482 12 M N -2.335 117.417 119.600 0.253 0.000 2.091 12 M HA -0.561 4.029 4.480 0.183 0.000 0.259 12 M C 1.961 178.374 176.300 0.188 0.000 1.076 12 M CA 3.872 59.280 55.300 0.181 0.000 1.111 12 M CB -0.436 32.224 32.600 0.100 0.000 1.291 12 M HN -0.418 8.037 8.290 0.266 -0.005 0.417 13 Q N -1.799 118.074 119.800 0.122 0.000 2.124 13 Q HA -0.491 3.901 4.340 0.087 0.000 0.215 13 Q C 3.025 179.084 176.000 0.099 0.000 1.015 13 Q CA 3.006 58.863 55.803 0.090 0.000 0.890 13 Q CB -0.292 28.478 28.738 0.053 0.000 0.966 13 Q HN 0.042 8.377 8.270 0.109 0.000 0.412 14 G N -3.406 105.448 108.800 0.091 0.000 2.408 14 G HA2 -0.263 3.731 3.960 0.058 0.000 0.217 14 G HA3 -0.263 3.723 3.960 0.044 0.000 0.217 14 G C 0.173 175.157 174.900 0.139 0.000 1.150 14 G CA 1.327 46.475 45.100 0.080 0.000 0.776 14 G HN -0.135 8.204 8.290 0.073 -0.006 0.542 15 Y N 4.187 124.532 120.300 0.074 0.000 2.014 15 Y HA -0.538 4.077 4.550 0.109 0.000 0.272 15 Y C 1.780 177.742 175.900 0.103 0.000 1.164 15 Y CA 4.251 62.411 58.100 0.099 0.000 1.114 15 Y CB 0.020 38.538 38.460 0.097 0.000 0.961 15 Y HN -0.724 7.640 8.280 0.302 0.098 0.489 16 M N -2.895 116.859 119.600 0.257 0.000 2.202 16 M HA -0.580 3.961 4.480 0.103 0.000 0.262 16 M C 1.997 178.313 176.300 0.027 0.000 1.063 16 M CA 3.808 59.185 55.300 0.129 0.000 1.097 16 M CB -0.301 32.388 32.600 0.149 0.000 1.382 16 M HN -0.353 8.162 8.290 0.375 0.000 0.413 17 K N -1.141 119.286 120.400 0.046 0.000 2.026 17 K HA -0.426 3.898 4.320 0.007 0.000 0.208 17 K C 2.563 179.156 176.600 -0.012 0.000 1.048 17 K CA 3.411 59.710 56.287 0.020 0.000 0.929 17 K CB -0.121 32.402 32.500 0.038 0.000 0.713 17 K HN -0.666 7.507 8.250 0.087 0.130 0.439 18 H N -0.668 118.339 119.070 -0.106 0.000 2.343 18 H HA -0.114 4.387 4.556 -0.093 0.000 0.303 18 H C 2.286 177.498 175.328 -0.193 0.000 1.068 18 H CA 3.445 59.410 56.048 -0.137 0.000 1.359 18 H CB 0.901 30.576 29.762 -0.145 0.000 1.402 18 H HN 0.338 8.479 8.280 0.083 0.189 0.515 19 A N -1.153 121.531 122.820 -0.226 0.000 2.076 19 A HA -0.187 4.007 4.320 -0.211 0.000 0.220 19 A C 2.095 179.566 177.584 -0.188 0.000 1.160 19 A CA 2.691 54.563 52.037 -0.275 0.000 0.653 19 A CB -0.971 17.753 19.000 -0.460 0.000 0.801 19 A HN 0.798 8.660 8.150 -0.284 0.118 0.455 20 T N -0.048 114.412 114.554 -0.156 0.000 3.007 20 T HA -0.279 4.026 4.350 -0.074 0.000 0.270 20 T C 1.973 176.591 174.700 -0.138 0.000 1.107 20 T CA 3.613 65.649 62.100 -0.107 0.000 1.118 20 T CB -0.392 68.433 68.868 -0.071 0.000 0.889 20 T HN -0.524 7.574 8.240 -0.151 0.051 0.506 21 K N 1.578 121.837 120.400 -0.234 0.000 2.097 21 K HA -0.213 4.002 4.320 -0.175 0.000 0.205 21 K C 1.834 178.331 176.600 -0.172 0.000 1.050 21 K CA 3.101 59.243 56.287 -0.242 0.000 0.938 21 K CB -0.194 32.054 32.500 -0.420 0.000 0.718 21 K HN 0.241 8.107 8.250 -0.313 0.196 0.442 22 T N 1.097 115.552 114.554 -0.165 0.000 2.996 22 T HA -0.273 4.027 4.350 -0.083 0.000 0.271 22 T C 0.776 175.439 174.700 -0.061 0.000 1.126 22 T CA 3.607 65.652 62.100 -0.092 0.000 1.103 22 T CB -0.742 68.087 68.868 -0.065 0.000 0.870 22 T HN -0.571 7.447 8.240 -0.209 0.096 0.528 23 A N 1.556 124.337 122.820 -0.065 0.000 1.884 23 A HA -0.392 3.909 4.320 -0.031 0.000 0.219 23 A C 1.545 179.108 177.584 -0.035 0.000 1.197 23 A CA 3.223 55.235 52.037 -0.042 0.000 0.637 23 A CB -0.757 18.217 19.000 -0.042 0.000 0.827 23 A HN -0.484 7.429 8.150 -0.085 0.186 0.450 24 K N -1.087 119.288 120.400 -0.042 0.000 1.971 24 K HA -0.460 3.843 4.320 -0.028 0.000 0.221 24 K C 1.765 178.350 176.600 -0.026 0.000 1.050 24 K CA 3.924 60.191 56.287 -0.033 0.000 0.967 24 K CB -0.272 32.205 32.500 -0.039 0.000 0.733 24 K HN -0.678 7.539 8.250 -0.055 0.000 0.445 25 D N -1.151 119.232 120.400 -0.028 0.000 2.149 25 D HA -0.326 4.305 4.640 -0.016 0.000 0.194 25 D C 2.526 178.817 176.300 -0.014 0.000 1.001 25 D CA 3.010 56.998 54.000 -0.019 0.000 0.849 25 D CB -0.597 40.192 40.800 -0.019 0.000 0.939 25 D HN 0.061 8.409 8.370 -0.036 0.000 0.449 26 A N -0.716 122.094 122.820 -0.016 0.000 1.898 26 A HA -0.184 4.133 4.320 -0.005 0.000 0.216 26 A C 1.483 179.062 177.584 -0.009 0.000 1.181 26 A CA 2.683 54.714 52.037 -0.010 0.000 0.620 26 A CB -0.301 18.693 19.000 -0.010 0.000 0.819 26 A HN 0.177 8.199 8.150 -0.023 0.114 0.442 27 L N -1.901 119.314 121.223 -0.013 0.000 2.012 27 L HA -0.200 4.136 4.340 -0.008 0.000 0.210 27 L C 2.089 178.954 176.870 -0.009 0.000 1.073 27 L CA 2.167 57.001 54.840 -0.011 0.000 0.748 27 L CB -0.087 41.964 42.059 -0.014 0.000 0.891 27 L HN 0.386 8.373 8.230 -0.017 0.233 0.431 28 S N -1.143 114.551 115.700 -0.010 0.000 2.419 28 S HA -0.328 4.137 4.470 -0.008 0.000 0.235 28 S C 2.294 176.891 174.600 -0.006 0.000 1.019 28 S CA 3.700 61.894 58.200 -0.008 0.000 0.982 28 S CB -0.645 62.549 63.200 -0.009 0.000 0.789 28 S HN 0.484 8.786 8.310 -0.012 0.000 0.490 29 S N 1.311 117.008 115.700 -0.005 0.000 2.603 29 S HA -0.153 4.315 4.470 -0.003 0.000 0.229 29 S C 1.109 175.708 174.600 -0.002 0.000 0.972 29 S CA 1.011 59.209 58.200 -0.003 0.000 0.935 29 S CB -0.773 62.426 63.200 -0.001 0.000 0.769 29 S HN -0.677 7.478 8.310 -0.006 0.151 0.536 30 V N 3.364 123.277 119.914 -0.003 0.000 3.284 30 V HA -0.381 3.739 4.120 -0.000 0.000 0.273 30 V C -0.056 176.037 176.094 -0.002 0.000 1.178 30 V CA 1.237 63.536 62.300 -0.002 0.000 1.177 30 V CB -0.684 31.137 31.823 -0.004 0.000 0.793 30 V HN 0.407 8.371 8.190 -0.004 0.223 0.536 31 Q N 0.609 120.407 119.800 -0.003 0.000 2.468 31 Q HA -0.416 3.921 4.340 -0.005 0.000 0.216 31 Q C 1.923 177.922 176.000 -0.003 0.000 0.991 31 Q CA 2.876 58.677 55.803 -0.004 0.000 0.900 31 Q CB -0.584 28.152 28.738 -0.004 0.000 0.930 31 Q HN 0.140 8.275 8.270 -0.003 0.133 0.473 32 E N -0.464 119.736 120.200 -0.001 0.000 2.516 32 E HA -0.192 4.158 4.350 -0.000 0.000 0.199 32 E C 2.106 178.706 176.600 0.001 0.000 1.069 32 E CA 1.530 57.930 56.400 0.001 0.000 0.876 32 E CB -0.615 29.088 29.700 0.005 0.000 0.843 32 E HN -0.498 7.757 8.360 -0.000 0.104 0.530 33 S N 1.442 117.142 115.700 -0.001 0.000 2.469 33 S HA -0.315 4.156 4.470 0.001 0.000 0.238 33 S C 1.472 176.070 174.600 -0.003 0.000 0.998 33 S CA 2.665 60.864 58.200 -0.001 0.000 0.957 33 S CB -0.347 62.850 63.200 -0.004 0.000 0.764 33 S HN 0.773 8.871 8.310 -0.002 0.210 0.514 34 Q N 1.362 121.159 119.800 -0.005 0.000 2.449 34 Q HA -0.299 4.035 4.340 -0.011 0.000 0.214 34 Q C 1.533 177.527 176.000 -0.009 0.000 0.986 34 Q CA 2.084 57.882 55.803 -0.009 0.000 0.893 34 Q CB -0.332 28.399 28.738 -0.011 0.000 0.940 34 Q HN -0.713 7.500 8.270 -0.005 0.054 0.477 35 V N 0.090 120.003 119.914 -0.002 0.000 3.061 35 V HA -0.441 3.679 4.120 -0.000 0.000 0.269 35 V C 0.387 176.483 176.094 0.003 0.000 1.154 35 V CA 2.003 64.306 62.300 0.005 0.000 1.168 35 V CB -0.700 31.134 31.823 0.019 0.000 0.758 35 V HN -0.353 7.653 8.190 0.000 0.185 0.530 36 A N 0.234 123.051 122.820 -0.006 0.000 1.852 36 A HA -0.544 3.771 4.320 -0.008 0.000 0.217 36 A C 1.804 179.375 177.584 -0.022 0.000 1.215 36 A CA 3.350 55.380 52.037 -0.013 0.000 0.641 36 A CB -1.152 17.836 19.000 -0.020 0.000 0.838 36 A HN -0.438 7.577 8.150 -0.007 0.131 0.450 37 Q N -2.899 116.883 119.800 -0.030 0.000 2.224 37 Q HA -0.470 3.841 4.340 -0.048 0.000 0.213 37 Q C 1.848 177.813 176.000 -0.058 0.000 0.998 37 Q CA 3.048 58.825 55.803 -0.044 0.000 0.895 37 Q CB -0.467 28.245 28.738 -0.044 0.000 0.926 37 Q HN -0.236 8.018 8.270 -0.026 0.000 0.417 38 Q N -1.866 117.906 119.800 -0.046 0.000 1.993 38 Q HA -0.218 4.043 4.340 -0.132 0.000 0.202 38 Q C 1.745 177.728 176.000 -0.028 0.000 0.984 38 Q CA 2.070 57.832 55.803 -0.067 0.000 0.837 38 Q CB 0.249 28.976 28.738 -0.017 0.000 0.902 38 Q HN -0.694 7.445 8.270 -0.030 0.113 0.423 39 A N -0.628 122.229 122.820 0.062 0.000 1.869 39 A HA -0.386 4.136 4.320 0.336 0.000 0.218 39 A C 2.029 179.633 177.584 0.034 0.000 1.203 39 A CA 3.036 55.151 52.037 0.130 0.000 0.638 39 A CB -0.888 18.145 19.000 0.054 0.000 0.831 39 A HN -0.077 8.100 8.150 0.044 0.000 0.450 40 R N -2.300 118.175 120.500 -0.041 0.000 2.355 40 R HA -0.293 3.967 4.340 -0.133 0.000 0.219 40 R C 1.929 178.176 176.300 -0.088 0.000 1.107 40 R CA 1.953 58.001 56.100 -0.088 0.000 1.021 40 R CB -0.156 30.099 30.300 -0.076 0.000 0.852 40 R HN 0.407 8.545 8.270 -0.033 0.113 0.475 41 G N -1.223 107.521 108.800 -0.093 0.000 2.456 41 G HA2 -0.058 3.820 3.960 -0.136 0.000 0.213 41 G HA3 -0.058 3.801 3.960 -0.259 -0.054 0.213 41 G C 0.643 175.468 174.900 -0.126 0.000 1.215 41 G CA 0.727 45.728 45.100 -0.165 0.000 0.805 41 G HN 0.054 8.088 8.290 -0.067 0.216 0.537 42 W N 1.833 123.110 121.300 -0.039 0.000 2.337 42 W HA -0.376 4.307 4.660 0.037 0.000 0.272 42 W C 1.864 178.412 176.519 0.048 0.000 1.203 42 W CA 2.832 60.187 57.345 0.018 0.000 1.165 42 W CB -0.273 29.214 29.460 0.045 0.000 1.133 42 W HN -0.443 7.661 8.180 -0.127 0.000 0.571 43 V N -0.051 119.918 119.914 0.093 0.000 2.295 43 V HA -0.572 3.583 4.120 0.058 0.000 0.246 43 V C 1.889 178.077 176.094 0.156 0.000 1.049 43 V CA 3.942 66.259 62.300 0.028 0.000 1.024 43 V CB -0.213 31.518 31.823 -0.153 0.000 0.648 43 V HN -0.589 7.519 8.190 0.008 0.087 0.447 44 T N -1.379 113.217 114.554 0.070 0.000 2.788 44 T HA -0.347 4.040 4.350 0.062 0.000 0.268 44 T C 1.291 176.049 174.700 0.097 0.000 1.044 44 T CA 3.576 65.711 62.100 0.057 0.000 1.139 44 T CB -0.314 68.552 68.868 -0.004 0.000 0.867 44 T HN 0.035 8.285 8.240 0.017 0.000 0.454 45 D N 0.105 120.583 120.400 0.130 0.000 2.338 45 D HA 0.049 4.757 4.640 0.113 0.000 0.239 45 D C -0.016 176.427 176.300 0.238 0.000 1.095 45 D CA -0.016 54.089 54.000 0.175 0.000 0.888 45 D CB -0.860 40.078 40.800 0.231 0.000 0.899 45 D HN -0.589 7.766 8.370 0.114 0.084 0.525 46 G N -0.750 108.202 108.800 0.253 0.000 2.333 46 G HA2 -0.402 3.766 3.960 0.272 0.000 0.296 46 G HA3 -0.402 3.648 3.960 0.151 0.000 0.296 46 G C 1.012 176.067 174.900 0.258 0.000 1.059 46 G CA 0.428 45.672 45.100 0.240 0.000 1.050 46 G HN -0.110 8.081 8.290 0.237 0.241 0.508 47 F N -1.276 118.755 119.950 0.137 0.000 2.271 47 F HA -0.361 4.225 4.527 0.097 0.000 0.302 47 F C 0.810 176.635 175.800 0.041 0.000 1.063 47 F CA 0.748 58.808 58.000 0.099 0.000 1.362 47 F CB -1.095 37.971 39.000 0.110 0.000 1.060 47 F HN -0.277 8.505 8.300 0.804 0.000 0.521 48 S N 1.766 116.945 115.700 -0.868 0.000 2.423 48 S HA -0.475 3.237 4.470 -1.263 0.000 0.238 48 S C 2.136 176.531 174.600 -0.340 0.000 1.028 48 S CA 3.500 61.218 58.200 -0.803 0.000 1.000 48 S CB -0.803 62.159 63.200 -0.396 0.000 0.797 48 S HN 0.203 8.207 8.310 -0.415 0.057 0.487 49 S N 1.818 117.414 115.700 -0.173 0.000 2.520 49 S HA -0.282 4.166 4.470 -0.038 0.000 0.249 49 S C 1.762 176.340 174.600 -0.036 0.000 0.983 49 S CA 2.748 60.908 58.200 -0.065 0.000 0.958 49 S CB -0.627 62.556 63.200 -0.029 0.000 0.750 49 S HN 0.015 8.212 8.310 -0.131 0.034 0.527 50 L N 0.820 121.986 121.223 -0.095 0.000 2.209 50 L HA -0.190 4.205 4.340 0.092 0.000 0.207 50 L C 1.701 178.657 176.870 0.145 0.000 1.094 50 L CA 2.013 56.863 54.840 0.017 0.000 0.790 50 L CB -0.402 41.616 42.059 -0.068 0.000 0.932 50 L HN 0.421 8.303 8.230 -0.225 0.212 0.447 51 K N 0.734 121.154 120.400 0.034 0.000 1.965 51 K HA -0.471 4.067 4.320 0.363 0.000 0.218 51 K C 1.560 178.270 176.600 0.183 0.000 1.048 51 K CA 4.201 60.587 56.287 0.167 0.000 0.960 51 K CB -0.341 32.178 32.500 0.031 0.000 0.732 51 K HN 0.545 8.586 8.250 -0.133 0.129 0.444 52 D N -1.607 118.847 120.400 0.090 0.000 2.160 52 D HA -0.404 4.256 4.640 0.032 0.000 0.189 52 D C 2.272 178.626 176.300 0.089 0.000 1.003 52 D CA 3.036 57.077 54.000 0.067 0.000 0.846 52 D CB -1.453 39.381 40.800 0.057 0.000 0.949 52 D HN -0.303 8.095 8.370 0.046 0.000 0.446 53 Y N 2.431 122.748 120.300 0.030 0.000 2.181 53 Y HA -0.367 4.186 4.550 0.006 0.000 0.288 53 Y C 1.692 177.638 175.900 0.076 0.000 1.146 53 Y CA 3.216 61.336 58.100 0.032 0.000 1.164 53 Y CB 0.210 38.685 38.460 0.024 0.000 0.982 53 Y HN -1.015 7.415 8.280 0.250 0.000 0.515 54 W N -0.656 120.618 121.300 -0.044 0.000 2.380 54 W HA -0.445 4.099 4.660 -0.193 0.000 0.317 54 W C 1.844 178.278 176.519 -0.142 0.000 1.196 54 W CA 3.182 60.456 57.345 -0.117 0.000 1.307 54 W CB 0.054 29.498 29.460 -0.028 0.000 1.157 54 W HN 0.773 8.991 8.180 0.405 0.206 0.483 55 S N -1.746 113.799 115.700 -0.257 0.000 2.407 55 S HA -0.416 3.526 4.470 -0.879 0.000 0.235 55 S C 2.246 176.611 174.600 -0.392 0.000 1.036 55 S CA 3.745 61.662 58.200 -0.472 0.000 1.013 55 S CB -0.179 62.913 63.200 -0.179 0.000 0.820 55 S HN 0.850 9.095 8.310 0.121 0.137 0.476 56 T N 2.280 116.661 114.554 -0.289 0.000 2.673 56 T HA -0.202 4.033 4.350 -0.193 0.000 0.248 56 T C 1.575 176.095 174.700 -0.300 0.000 1.080 56 T CA 2.937 64.888 62.100 -0.248 0.000 1.203 56 T CB -0.786 67.964 68.868 -0.197 0.000 0.893 56 T HN -0.387 7.593 8.240 -0.235 0.119 0.404 57 V N 3.464 123.127 119.914 -0.419 0.000 2.226 57 V HA -0.665 3.279 4.120 -0.294 0.000 0.254 57 V C 1.821 177.788 176.094 -0.212 0.000 1.065 57 V CA 4.453 66.535 62.300 -0.363 0.000 1.039 57 V CB -0.677 30.826 31.823 -0.532 0.000 0.653 57 V HN -0.323 7.533 8.190 -0.556 0.000 0.450 58 K N -1.481 118.720 120.400 -0.332 0.000 2.032 58 K HA -0.460 3.751 4.320 -0.182 0.000 0.218 58 K C 2.659 179.153 176.600 -0.177 0.000 1.054 58 K CA 3.555 59.654 56.287 -0.314 0.000 0.941 58 K CB -0.392 31.668 32.500 -0.735 0.000 0.720 58 K HN -0.357 7.623 8.250 -0.450 0.000 0.449 59 D N -0.663 119.573 120.400 -0.272 0.000 2.104 59 D HA -0.208 4.353 4.640 -0.131 0.000 0.194 59 D C 2.517 178.794 176.300 -0.039 0.000 0.994 59 D CA 3.065 56.972 54.000 -0.155 0.000 0.830 59 D CB 0.034 40.720 40.800 -0.190 0.000 0.959 59 D HN -0.535 7.584 8.370 -0.420 0.000 0.452 60 K N -1.369 119.002 120.400 -0.049 0.000 2.515 60 K HA -0.191 4.140 4.320 0.019 0.000 0.196 60 K C 1.657 178.323 176.600 0.109 0.000 1.038 60 K CA 1.427 57.722 56.287 0.013 0.000 0.967 60 K CB -0.680 31.799 32.500 -0.034 0.000 0.780 60 K HN 0.839 8.827 8.250 -0.120 0.190 0.483 61 F N 1.000 120.938 119.950 -0.019 0.000 2.333 61 F HA -0.285 4.325 4.527 0.139 0.000 0.300 61 F C 0.384 176.273 175.800 0.148 0.000 1.083 61 F CA 2.692 60.738 58.000 0.076 0.000 1.395 61 F CB 0.031 39.036 39.000 0.009 0.000 1.056 61 F HN -0.313 7.873 8.300 0.179 0.221 0.529 62 S N -1.583 114.228 115.700 0.185 0.000 2.345 62 S HA -0.232 4.308 4.470 0.116 0.000 0.220 62 S C 2.326 176.977 174.600 0.085 0.000 1.031 62 S CA 3.299 61.563 58.200 0.106 0.000 0.996 62 S CB 0.158 63.396 63.200 0.063 0.000 0.882 62 S HN -0.314 7.947 8.310 0.171 0.152 0.445 63 E N 1.989 122.241 120.200 0.086 0.000 2.158 63 E HA -0.222 4.178 4.350 0.084 0.000 0.191 63 E C 2.512 179.165 176.600 0.089 0.000 0.982 63 E CA 2.061 58.511 56.400 0.084 0.000 0.823 63 E CB 0.041 29.776 29.700 0.059 0.000 0.766 63 E HN -0.223 8.185 8.360 0.079 0.000 0.468 64 F N -0.024 119.886 119.950 -0.067 0.000 2.605 64 F HA -0.219 4.253 4.527 -0.091 0.000 0.296 64 F C 0.093 175.813 175.800 -0.133 0.000 1.146 64 F CA 1.681 59.608 58.000 -0.122 0.000 1.478 64 F CB -0.060 38.827 39.000 -0.187 0.000 1.107 64 F HN 0.360 8.671 8.300 0.203 0.110 0.600 65 W N -0.233 120.861 121.300 -0.343 0.000 2.444 65 W HA -0.158 4.218 4.660 -0.473 0.000 0.308 65 W C -0.425 175.903 176.519 -0.318 0.000 1.183 65 W CA 2.057 59.180 57.345 -0.369 0.000 1.340 65 W CB 0.856 30.179 29.460 -0.229 0.000 1.138 65 W HN -0.762 7.381 8.180 0.120 0.109 0.510 66 D N -0.892 119.515 120.400 0.011 0.000 2.339 66 D HA 0.071 4.505 4.640 -0.343 0.000 0.241 66 D C -0.124 176.056 176.300 -0.199 0.000 1.183 66 D CA -0.235 53.698 54.000 -0.112 0.000 0.859 66 D CB 0.220 41.093 40.800 0.121 0.000 1.067 66 D HN -0.613 7.879 8.370 0.203 0.000 0.484 67 L N 5.312 126.358 121.223 -0.295 0.000 2.642 67 L HA 0.085 4.295 4.340 -0.217 0.000 0.229 67 L C 0.165 176.947 176.870 -0.147 0.000 1.179 67 L CA -0.504 54.193 54.840 -0.239 0.000 0.834 67 L CB 1.224 43.109 42.059 -0.289 0.000 1.515 67 L HN -0.072 7.929 8.230 -0.382 0.000 0.512 68 D N -0.926 119.405 120.400 -0.115 0.000 2.346 68 D HA -0.015 4.589 4.640 -0.061 0.000 0.236 68 D C -0.704 175.549 176.300 -0.079 0.000 1.259 68 D CA -0.050 53.904 54.000 -0.077 0.000 0.898 68 D CB 0.176 40.939 40.800 -0.063 0.000 1.178 68 D HN -0.032 8.265 8.370 -0.121 0.000 0.457 69 P HA -0.193 4.198 4.420 -0.048 0.000 0.223 69 P C -1.514 175.749 177.300 -0.061 0.000 1.140 69 P CA 1.300 64.369 63.100 -0.051 0.000 0.783 69 P CB 0.379 32.058 31.700 -0.035 0.000 0.759 70 E N -1.557 118.601 120.200 -0.070 0.000 2.235 70 E HA 0.177 4.483 4.350 -0.073 0.000 0.252 70 E C -1.308 175.231 176.600 -0.101 0.000 0.886 70 E CA -1.453 54.902 56.400 -0.075 0.000 0.767 70 E CB 0.880 30.546 29.700 -0.057 0.000 1.205 70 E HN -0.202 8.008 8.360 -0.071 0.108 0.421 71 V N 4.680 124.520 119.914 -0.125 0.000 2.284 71 V HA 0.099 4.115 4.120 -0.174 0.000 0.260 71 V C -0.438 175.577 176.094 -0.131 0.000 1.084 71 V CA -0.147 62.056 62.300 -0.163 0.000 0.894 71 V CB -1.158 30.529 31.823 -0.226 0.000 1.119 71 V HN 0.452 8.573 8.190 -0.116 0.000 0.484 72 R N 7.259 127.695 120.500 -0.107 0.000 2.807 72 R HA 0.488 4.778 4.340 -0.082 0.000 0.276 72 R C -1.477 174.778 176.300 -0.075 0.000 0.979 72 R CA -3.031 53.020 56.100 -0.082 0.000 0.928 72 R CB 1.470 31.734 30.300 -0.061 0.000 1.191 72 R HN -0.419 7.787 8.270 -0.107 0.000 0.471 73 P HA 0.038 4.426 4.420 -0.054 0.000 0.229 73 P C 0.443 177.722 177.300 -0.035 0.000 1.160 73 P CA 1.638 64.709 63.100 -0.048 0.000 0.777 73 P CB 0.282 31.960 31.700 -0.038 0.000 0.814 74 T N 1.111 115.644 114.554 -0.034 0.000 2.739 74 T HA -0.098 4.240 4.350 -0.020 0.000 0.249 74 T C 2.081 176.765 174.700 -0.026 0.000 1.050 74 T CA 3.630 65.714 62.100 -0.026 0.000 1.165 74 T CB -0.300 68.554 68.868 -0.024 0.000 0.872 74 T HN -0.229 7.941 8.240 -0.039 0.046 0.411 75 S N 1.142 116.823 115.700 -0.031 0.000 2.383 75 S HA -0.235 4.221 4.470 -0.023 0.000 0.229 75 S C 1.521 176.103 174.600 -0.031 0.000 1.030 75 S CA 2.581 60.763 58.200 -0.030 0.000 1.002 75 S CB -0.472 62.707 63.200 -0.035 0.000 0.829 75 S HN -0.026 8.262 8.310 -0.035 0.000 0.467 76 A N 0.985 123.780 122.820 -0.041 0.000 1.849 76 A HA -0.333 3.961 4.320 -0.044 0.000 0.217 76 A C 2.236 179.809 177.584 -0.018 0.000 1.202 76 A CA 2.975 54.987 52.037 -0.041 0.000 0.629 76 A CB -0.705 18.258 19.000 -0.062 0.000 0.834 76 A HN -0.707 7.404 8.150 -0.049 0.010 0.447 77 V N -0.622 119.284 119.914 -0.014 0.000 2.295 77 V HA -0.431 3.693 4.120 0.007 0.000 0.246 77 V C 1.799 177.892 176.094 -0.001 0.000 1.049 77 V CA 3.340 65.639 62.300 -0.002 0.000 1.024 77 V CB 0.135 31.957 31.823 -0.002 0.000 0.648 77 V HN -0.674 7.503 8.190 -0.022 0.000 0.447 78 A N -2.821 119.995 122.820 -0.007 0.000 2.216 78 A HA -0.128 4.191 4.320 -0.002 0.000 0.214 78 A C -0.785 176.796 177.584 -0.005 0.000 1.160 78 A CA 1.315 53.349 52.037 -0.005 0.000 0.725 78 A CB 0.108 19.103 19.000 -0.008 0.000 0.784 78 A HN -0.074 8.070 8.150 -0.011 0.000 0.472 79 A N 0.000 122.816 122.820 -0.007 0.000 2.254 79 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 79 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 79 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 79 A HN 0.000 7.949 8.150 -0.009 0.195 0.486