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 2nlw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDVLKDRPQE ADGIDSVIVV DNVPQVGPDR LEKLKNVIHK IFSKFGKITN DATA SEQUENCE DFYPEEDGKT KGYIFLEYAS PAHAVDAVKN ADGYKLDKQH TFRVNLFTDF DATA SEQUENCE DKYMT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.948 3.960 -0.019 0.000 0.244 1 G C 0.000 174.890 174.900 -0.017 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 D N 2.253 122.645 120.400 -0.012 0.000 2.256 2 D HA 0.131 4.758 4.640 -0.022 0.000 0.250 2 D C -0.915 175.387 176.300 0.003 0.000 1.093 2 D CA -0.342 53.651 54.000 -0.011 0.000 0.882 2 D CB 1.247 42.041 40.800 -0.009 0.000 1.185 2 D HN -0.118 8.247 8.370 -0.009 0.000 0.437 3 V N 4.150 124.071 119.914 0.012 0.000 2.334 3 V HA 0.130 4.263 4.120 0.022 0.000 0.267 3 V C -0.506 175.601 176.094 0.022 0.000 1.040 3 V CA -0.601 61.714 62.300 0.025 0.000 0.866 3 V CB 0.394 32.246 31.823 0.049 0.000 1.019 3 V HN 0.288 8.481 8.190 0.006 0.000 0.468 4 L N 6.348 127.581 121.223 0.017 0.000 2.388 4 L HA 0.050 4.399 4.340 0.015 0.000 0.209 4 L C 0.743 177.623 176.870 0.016 0.000 1.061 4 L CA 1.090 55.939 54.840 0.015 0.000 0.834 4 L CB 0.302 42.367 42.059 0.010 0.000 1.029 4 L HN 0.390 8.630 8.230 0.016 0.000 0.473 5 K N -1.794 118.616 120.400 0.016 0.000 2.031 5 K HA -0.190 4.137 4.320 0.013 0.000 0.205 5 K C -0.276 176.335 176.600 0.018 0.000 1.049 5 K CA 1.542 57.838 56.287 0.015 0.000 0.939 5 K CB 0.016 32.524 32.500 0.014 0.000 0.717 5 K HN -0.282 7.978 8.250 0.017 0.000 0.438 6 D N -0.300 120.114 120.400 0.023 0.000 2.441 6 D HA 0.031 4.684 4.640 0.023 0.000 0.221 6 D C -0.991 175.329 176.300 0.034 0.000 1.156 6 D CA -0.681 53.336 54.000 0.027 0.000 0.896 6 D CB 0.140 40.959 40.800 0.031 0.000 1.028 6 D HN -0.277 8.107 8.370 0.025 0.000 0.509 7 R N 5.437 125.955 120.500 0.029 0.000 2.298 7 R HA 0.146 4.507 4.340 0.035 0.000 0.310 7 R C -1.592 174.732 176.300 0.039 0.000 1.068 7 R CA -1.827 54.292 56.100 0.032 0.000 0.957 7 R CB -0.314 30.001 30.300 0.025 0.000 1.003 7 R HN -0.272 8.013 8.270 0.024 0.000 0.454 8 P HA 0.091 4.546 4.420 0.059 0.000 0.275 8 P C -1.184 176.146 177.300 0.051 0.000 1.228 8 P CA -0.407 62.731 63.100 0.063 0.000 0.786 8 P CB 0.750 32.509 31.700 0.099 0.000 0.927 9 Q N 1.125 120.954 119.800 0.047 0.000 2.248 9 Q HA 0.101 4.463 4.340 0.036 0.000 0.263 9 Q C 0.093 176.122 176.000 0.049 0.000 1.007 9 Q CA -0.140 55.687 55.803 0.040 0.000 0.877 9 Q CB 1.571 30.327 28.738 0.031 0.000 1.315 9 Q HN 0.201 8.500 8.270 0.048 0.000 0.454 10 E N 1.397 121.624 120.200 0.044 0.000 2.274 10 E HA -0.079 4.306 4.350 0.059 0.000 0.194 10 E C -0.908 175.725 176.600 0.055 0.000 0.996 10 E CA 0.557 56.987 56.400 0.051 0.000 0.840 10 E CB -0.154 29.572 29.700 0.044 0.000 0.772 10 E HN 0.482 8.865 8.360 0.037 0.000 0.491 11 A N -2.093 120.753 122.820 0.044 0.000 2.301 11 A HA -0.006 4.347 4.320 0.054 0.000 0.298 11 A C -1.163 176.449 177.584 0.047 0.000 1.185 11 A CA -0.029 52.034 52.037 0.043 0.000 0.830 11 A CB 0.520 19.533 19.000 0.023 0.000 1.112 11 A HN -0.518 7.604 8.150 0.037 0.051 0.508 12 D N 1.494 121.930 120.400 0.060 0.000 2.836 12 D HA -0.050 4.613 4.640 0.038 0.000 0.215 12 D C 0.102 176.445 176.300 0.070 0.000 1.255 12 D CA 0.113 54.146 54.000 0.055 0.000 0.822 12 D CB 3.204 44.036 40.800 0.055 0.000 1.656 12 D HN -0.282 8.132 8.370 0.074 0.000 0.511 13 G N 5.040 113.870 108.800 0.050 0.000 2.601 13 G HA2 -0.367 3.612 3.960 0.032 0.000 0.306 13 G HA3 -0.367 3.633 3.960 0.067 0.000 0.306 13 G C -0.812 174.129 174.900 0.068 0.000 1.172 13 G CA 0.644 45.776 45.100 0.054 0.000 0.966 13 G HN 0.142 8.452 8.290 0.033 0.000 0.542 14 I N 5.355 125.985 120.570 0.101 0.000 2.269 14 I HA 0.116 4.334 4.170 0.080 0.000 0.293 14 I C -1.609 174.594 176.117 0.143 0.000 1.106 14 I CA -2.053 59.312 61.300 0.107 0.000 1.248 14 I CB -0.159 37.889 38.000 0.080 0.000 1.444 14 I HN -0.029 8.257 8.210 0.127 0.000 0.497 15 D N 6.416 126.876 120.400 0.101 0.000 2.463 15 D HA 0.118 4.818 4.640 0.101 0.000 0.224 15 D C -0.775 175.550 176.300 0.042 0.000 1.174 15 D CA -0.513 53.529 54.000 0.071 0.000 0.829 15 D CB 0.492 41.305 40.800 0.021 0.000 0.993 15 D HN -0.203 8.214 8.370 0.080 0.000 0.497 16 S N -1.979 113.809 115.700 0.147 0.000 2.602 16 S HA 0.136 4.713 4.470 0.178 0.000 0.240 16 S C -1.790 173.089 174.600 0.464 0.000 0.992 16 S CA 0.199 58.575 58.200 0.294 0.000 0.971 16 S CB 0.585 63.961 63.200 0.292 0.000 0.855 16 S HN -0.306 8.011 8.310 0.159 0.088 0.481 17 V N 1.271 121.412 119.914 0.378 0.000 2.638 17 V HA 0.882 5.500 4.120 0.465 -0.220 0.306 17 V C -2.478 173.860 176.094 0.405 0.000 1.052 17 V CA -2.275 60.282 62.300 0.428 0.000 0.885 17 V CB 3.006 35.079 31.823 0.417 0.000 0.999 17 V HN -0.685 7.605 8.190 0.289 0.074 0.424 18 I N 8.164 128.981 120.570 0.412 0.000 2.385 18 I HA 0.377 4.814 4.170 0.234 -0.127 0.294 18 I C -0.728 175.549 176.117 0.267 0.000 0.988 18 I CA -3.097 58.382 61.300 0.298 0.000 1.265 18 I CB 0.314 38.486 38.000 0.286 0.000 1.388 18 I HN 1.031 9.392 8.210 0.451 0.119 0.480 19 V N 8.286 128.296 119.914 0.160 0.000 2.357 19 V HA 0.248 4.429 4.120 -0.114 -0.130 0.284 19 V C -1.306 174.788 176.094 -0.000 0.000 1.018 19 V CA -0.895 61.411 62.300 0.011 0.000 0.841 19 V CB 0.908 32.718 31.823 -0.021 0.000 0.991 19 V HN 0.667 8.945 8.190 0.148 0.000 0.437 20 V N 8.257 128.149 119.914 -0.038 0.000 2.384 20 V HA 0.716 5.153 4.120 0.113 -0.249 0.287 20 V C -1.421 174.718 176.094 0.074 0.000 1.020 20 V CA -2.692 59.652 62.300 0.073 0.000 0.850 20 V CB 1.024 32.924 31.823 0.129 0.000 0.987 20 V HN -0.006 8.085 8.190 -0.165 0.000 0.436 21 D N 5.800 126.256 120.400 0.093 0.000 2.210 21 D HA 0.205 4.885 4.640 0.067 0.000 0.249 21 D C -0.571 175.781 176.300 0.087 0.000 1.078 21 D CA -1.104 52.937 54.000 0.068 0.000 0.875 21 D CB 2.608 43.420 40.800 0.020 0.000 1.175 21 D HN 0.438 8.764 8.370 0.104 0.106 0.440 22 N N 2.864 121.612 118.700 0.080 0.000 2.560 22 N HA -0.458 4.336 4.740 0.084 -0.004 0.296 22 N C -2.079 173.465 175.510 0.056 0.000 1.257 22 N CA 0.071 53.155 53.050 0.056 0.000 0.717 22 N CB -1.096 37.398 38.487 0.013 0.000 0.951 22 N HN 0.361 8.732 8.380 0.098 0.068 0.542 23 V N -5.463 114.526 119.914 0.125 0.000 3.234 23 V HA 0.359 4.692 4.120 0.355 0.000 0.317 23 V C -1.494 174.626 176.094 0.044 0.000 1.081 23 V CA -3.591 58.824 62.300 0.192 0.000 1.037 23 V CB -0.252 31.668 31.823 0.161 0.000 1.148 23 V HN -0.298 7.952 8.190 0.101 0.000 0.453 24 P HA -0.151 3.738 4.420 -0.885 0.000 0.259 24 P C -0.493 176.816 177.300 0.015 0.000 1.163 24 P CA 0.521 63.418 63.100 -0.339 0.000 0.760 24 P CB -0.248 31.277 31.700 -0.291 0.000 0.762 25 Q N 3.598 123.523 119.800 0.209 0.000 2.544 25 Q HA -0.033 4.353 4.340 0.077 0.000 0.194 25 Q C -0.984 175.052 176.000 0.060 0.000 1.104 25 Q CA -1.316 54.558 55.803 0.118 0.000 1.131 25 Q CB 1.057 29.867 28.738 0.119 0.000 1.210 25 Q HN -0.192 8.412 8.270 0.557 0.000 0.639 26 V N -0.641 119.295 119.914 0.037 0.000 2.459 26 V HA 0.190 4.320 4.120 0.017 0.000 0.295 26 V C -0.993 175.115 176.094 0.022 0.000 1.029 26 V CA -1.624 60.688 62.300 0.021 0.000 0.874 26 V CB 1.317 33.146 31.823 0.010 0.000 0.985 26 V HN 0.074 8.285 8.190 0.035 0.000 0.438 27 G N 5.466 114.278 108.800 0.019 0.000 2.441 27 G HA2 0.530 4.499 3.960 0.015 0.000 0.334 27 G HA3 0.530 4.500 3.960 0.017 0.000 0.334 27 G C -2.861 172.045 174.900 0.011 0.000 1.161 27 G CA -2.970 42.140 45.100 0.016 0.000 0.935 27 G HN 0.124 8.425 8.290 0.017 0.000 0.488 28 P HA -0.140 4.285 4.420 0.007 0.000 0.260 28 P C -1.084 176.220 177.300 0.006 0.000 1.185 28 P CA 0.488 63.592 63.100 0.007 0.000 0.763 28 P CB 0.311 32.015 31.700 0.006 0.000 0.776 29 D N -0.874 119.529 120.400 0.005 0.000 2.882 29 D HA -0.372 4.270 4.640 0.004 0.000 0.229 29 D C -0.067 176.234 176.300 0.003 0.000 1.167 29 D CA 1.886 55.889 54.000 0.004 0.000 0.759 29 D CB -0.805 39.997 40.800 0.004 0.000 1.088 29 D HN 0.426 8.799 8.370 0.006 0.000 0.425 30 R N -3.656 116.845 120.500 0.003 0.000 2.365 30 R HA 0.116 4.457 4.340 0.001 0.000 0.223 30 R C 0.779 177.076 176.300 -0.006 0.000 0.899 30 R CA 0.156 56.257 56.100 0.001 0.000 1.059 30 R CB 0.717 31.021 30.300 0.007 0.000 1.086 30 R HN -0.053 8.091 8.270 0.004 0.129 0.522 31 L N 0.435 121.653 121.223 -0.009 0.000 2.376 31 L HA -0.150 4.172 4.340 -0.032 0.000 0.219 31 L C 0.615 177.466 176.870 -0.032 0.000 1.133 31 L CA 1.498 56.323 54.840 -0.024 0.000 0.816 31 L CB -0.601 41.447 42.059 -0.018 0.000 0.933 31 L HN -0.339 7.842 8.230 -0.003 0.047 0.449 32 E N -1.640 118.550 120.200 -0.015 0.000 2.058 32 E HA -0.359 3.990 4.350 -0.002 0.000 0.194 32 E C 2.238 178.826 176.600 -0.020 0.000 0.997 32 E CA 3.179 59.574 56.400 -0.010 0.000 0.801 32 E CB -0.477 29.221 29.700 -0.002 0.000 0.746 32 E HN 0.269 8.577 8.360 -0.009 0.047 0.450 33 K N -1.814 118.574 120.400 -0.021 0.000 2.296 33 K HA -0.088 4.221 4.320 -0.018 0.000 0.200 33 K C 1.719 178.292 176.600 -0.044 0.000 1.048 33 K CA 2.310 58.584 56.287 -0.022 0.000 0.966 33 K CB -0.320 32.174 32.500 -0.010 0.000 0.754 33 K HN -0.613 7.627 8.250 -0.016 0.000 0.466 34 L N -2.573 118.612 121.223 -0.064 0.000 2.599 34 L HA -0.080 4.210 4.340 -0.083 0.000 0.230 34 L C 1.180 177.924 176.870 -0.209 0.000 1.141 34 L CA 0.806 55.584 54.840 -0.103 0.000 0.877 34 L CB -0.824 41.183 42.059 -0.087 0.000 1.009 34 L HN -0.555 7.497 8.230 -0.051 0.147 0.447 35 K N -0.597 119.678 120.400 -0.208 0.000 2.098 35 K HA -0.232 3.615 4.320 -0.788 0.000 0.203 35 K C 1.560 178.000 176.600 -0.266 0.000 1.051 35 K CA 3.186 59.244 56.287 -0.381 0.000 0.957 35 K CB -0.225 32.228 32.500 -0.077 0.000 0.738 35 K HN -0.657 7.337 8.250 -0.118 0.185 0.447 36 N N -0.658 117.993 118.700 -0.082 0.000 2.300 36 N HA -0.194 4.571 4.740 0.042 0.000 0.179 36 N C 1.700 177.224 175.510 0.024 0.000 1.016 36 N CA 2.334 55.383 53.050 -0.001 0.000 0.876 36 N CB -0.360 38.124 38.487 -0.004 0.000 0.979 36 N HN -0.880 7.351 8.380 -0.074 0.105 0.432 37 V N 1.161 121.065 119.914 -0.016 0.000 2.469 37 V HA -0.367 3.784 4.120 0.052 0.000 0.251 37 V C 1.287 177.419 176.094 0.063 0.000 1.064 37 V CA 3.479 65.792 62.300 0.022 0.000 1.066 37 V CB -0.383 31.441 31.823 0.002 0.000 0.667 37 V HN -0.210 7.949 8.190 -0.052 0.000 0.461 38 I N -1.434 119.120 120.570 -0.027 0.000 2.113 38 I HA -0.510 3.729 4.170 0.115 0.000 0.238 38 I C 1.925 178.157 176.117 0.192 0.000 1.070 38 I CA 3.206 64.496 61.300 -0.018 0.000 1.332 38 I CB -1.698 36.060 38.000 -0.404 0.000 1.044 38 I HN -0.868 7.238 8.210 -0.141 0.019 0.402 39 H N 0.491 119.598 119.070 0.062 0.000 2.387 39 H HA -0.437 4.190 4.556 0.120 0.000 0.299 39 H C 2.478 177.896 175.328 0.150 0.000 1.099 39 H CA 4.284 60.400 56.048 0.113 0.000 1.315 39 H CB 0.200 30.010 29.762 0.081 0.000 1.380 39 H HN -0.584 7.817 8.280 0.201 0.000 0.513 40 K N -1.953 118.612 120.400 0.276 0.000 2.097 40 K HA -0.272 4.171 4.320 0.206 0.000 0.205 40 K C 2.017 178.716 176.600 0.166 0.000 1.050 40 K CA 3.071 59.474 56.287 0.194 0.000 0.938 40 K CB 0.004 32.582 32.500 0.129 0.000 0.718 40 K HN -0.301 8.001 8.250 0.242 0.093 0.442 41 I N -1.941 118.753 120.570 0.208 0.000 2.480 41 I HA -0.253 3.966 4.170 0.082 0.000 0.251 41 I C 1.919 178.154 176.117 0.196 0.000 1.124 41 I CA 3.121 64.516 61.300 0.159 0.000 1.444 41 I CB 0.580 38.665 38.000 0.142 0.000 1.098 41 I HN -0.359 7.913 8.210 0.246 0.086 0.428 42 F N -1.314 118.738 119.950 0.171 0.000 2.748 42 F HA -0.192 4.756 4.527 0.701 0.000 0.299 42 F C 1.878 177.879 175.800 0.334 0.000 1.154 42 F CA 2.322 60.539 58.000 0.363 0.000 1.446 42 F CB -0.524 38.600 39.000 0.208 0.000 1.112 42 F HN 0.585 9.139 8.300 0.599 0.106 0.584 43 S N 0.542 116.398 115.700 0.260 0.000 2.474 43 S HA -0.211 4.480 4.470 0.143 -0.135 0.235 43 S C 1.991 176.662 174.600 0.118 0.000 0.997 43 S CA 2.884 61.172 58.200 0.146 0.000 0.949 43 S CB -0.271 62.975 63.200 0.077 0.000 0.766 43 S HN -0.377 8.014 8.310 0.220 0.050 0.517 44 K N 2.204 122.621 120.400 0.027 0.000 2.283 44 K HA -0.181 4.070 4.320 -0.115 0.000 0.202 44 K C 1.128 177.570 176.600 -0.263 0.000 1.048 44 K CA 1.544 57.723 56.287 -0.180 0.000 0.948 44 K CB -0.441 31.840 32.500 -0.366 0.000 0.742 44 K HN -0.485 7.751 8.250 0.062 0.051 0.458 45 F N -3.560 116.381 119.950 -0.015 0.000 2.664 45 F HA -0.165 4.293 4.527 -0.115 0.000 0.296 45 F C -0.653 175.062 175.800 -0.141 0.000 1.125 45 F CA 0.829 58.757 58.000 -0.121 0.000 1.444 45 F CB 1.165 40.019 39.000 -0.243 0.000 1.114 45 F HN -0.644 7.669 8.300 0.292 0.161 0.576 46 G N -3.501 105.421 108.800 0.203 0.000 2.334 46 G HA2 -0.141 3.891 3.960 0.119 0.000 0.249 46 G HA3 -0.141 3.910 3.960 0.151 0.000 0.249 46 G C -3.010 172.074 174.900 0.307 0.000 1.327 46 G CA -0.481 44.739 45.100 0.200 0.000 0.979 46 G HN -0.820 7.460 8.290 0.261 0.166 0.471 47 K N 1.658 122.221 120.400 0.270 0.000 2.211 47 K HA 0.322 4.681 4.320 0.066 0.000 0.275 47 K C -0.946 175.629 176.600 -0.041 0.000 1.024 47 K CA -1.399 54.954 56.287 0.110 0.000 0.887 47 K CB 1.378 33.915 32.500 0.062 0.000 1.084 47 K HN -0.176 8.232 8.250 0.264 0.000 0.463 48 I N 8.192 128.600 120.570 -0.269 0.000 2.460 48 I HA -0.030 3.495 4.170 -1.075 0.000 0.297 48 I C 0.545 176.458 176.117 -0.339 0.000 1.139 48 I CA -0.429 60.529 61.300 -0.570 0.000 1.340 48 I CB -2.678 34.952 38.000 -0.616 0.000 1.444 48 I HN 0.637 8.718 8.210 -0.215 0.000 0.557 49 T N 9.641 123.994 114.554 -0.334 0.000 2.701 49 T HA -0.161 4.113 4.350 -0.126 0.000 0.263 49 T C 0.063 174.624 174.700 -0.232 0.000 1.040 49 T CA 2.577 64.563 62.100 -0.189 0.000 1.147 49 T CB 0.555 69.357 68.868 -0.110 0.000 0.865 49 T HN 0.208 8.179 8.240 -0.448 0.000 0.426 50 N N 0.703 119.212 118.700 -0.318 0.000 2.260 50 N HA 0.229 4.666 4.740 -0.505 0.000 0.293 50 N C -2.652 172.484 175.510 -0.624 0.000 1.058 50 N CA -0.857 51.902 53.050 -0.486 0.000 0.824 50 N CB 3.036 41.301 38.487 -0.369 0.000 1.551 50 N HN 0.024 8.203 8.380 -0.336 0.000 0.475 51 D N 0.091 119.989 120.400 -0.837 0.000 2.757 51 D HA 0.614 5.168 4.640 -0.469 -0.195 0.249 51 D C -1.383 174.330 176.300 -0.979 0.000 1.168 51 D CA -1.030 52.552 54.000 -0.697 0.000 0.870 51 D CB 2.248 42.797 40.800 -0.419 0.000 1.411 51 D HN 0.085 7.922 8.370 -0.888 0.000 0.525 52 F N 2.317 122.105 119.950 -0.269 0.000 2.499 52 F HA 0.310 4.621 4.527 -0.360 0.000 0.333 52 F C -1.395 174.362 175.800 -0.072 0.000 1.138 52 F CA -1.142 56.733 58.000 -0.208 0.000 0.945 52 F CB 3.083 42.099 39.000 0.028 0.000 1.181 52 F HN 0.624 8.894 8.300 -0.050 0.000 0.435 53 Y N 3.052 123.424 120.300 0.120 0.000 2.491 53 Y HA 0.362 4.887 4.550 -0.042 0.000 0.334 53 Y C -1.708 174.189 175.900 -0.005 0.000 0.969 53 Y CA -4.376 53.725 58.100 0.001 0.000 1.241 53 Y CB -0.684 37.744 38.460 -0.054 0.000 1.105 53 Y HN 0.384 8.478 8.280 -0.309 0.000 0.503 54 P HA 0.252 4.698 4.420 0.043 0.000 0.286 54 P C -1.604 175.606 177.300 -0.150 0.000 1.292 54 P CA -1.243 61.839 63.100 -0.029 0.000 0.842 54 P CB 1.913 33.606 31.700 -0.013 0.000 1.207 55 E N -1.834 118.318 120.200 -0.080 0.000 2.405 55 E HA 0.006 4.290 4.350 -0.110 0.000 0.249 55 E C -2.086 174.505 176.600 -0.016 0.000 1.028 55 E CA -1.648 54.713 56.400 -0.065 0.000 0.897 55 E CB 1.400 31.100 29.700 -0.000 0.000 1.262 55 E HN 0.023 8.375 8.360 -0.013 0.000 0.442 56 E N -0.727 119.507 120.200 0.056 0.000 2.283 56 E HA 0.244 4.738 4.350 0.241 0.000 0.258 56 E C -0.833 175.828 176.600 0.101 0.000 0.893 56 E CA -0.544 55.953 56.400 0.162 0.000 0.798 56 E CB 2.100 31.941 29.700 0.236 0.000 1.242 56 E HN -0.244 8.135 8.360 0.032 0.000 0.414 57 D N 7.927 128.385 120.400 0.096 0.000 2.945 57 D HA -0.301 4.375 4.640 0.059 0.000 0.225 57 D C -0.023 176.304 176.300 0.046 0.000 1.158 57 D CA 0.517 54.555 54.000 0.062 0.000 0.805 57 D CB -0.547 40.285 40.800 0.054 0.000 1.098 57 D HN 0.529 8.971 8.370 0.119 0.000 0.426 58 G N -5.356 103.472 108.800 0.046 0.000 2.148 58 G HA2 -0.383 3.596 3.960 0.033 0.000 0.254 58 G HA3 -0.383 3.595 3.960 0.029 0.000 0.254 58 G C -1.035 173.881 174.900 0.028 0.000 0.981 58 G CA 0.011 45.130 45.100 0.033 0.000 0.670 58 G HN 0.113 8.405 8.290 0.057 0.031 0.528 59 K N -1.399 119.020 120.400 0.031 0.000 2.261 59 K HA 0.380 4.713 4.320 0.021 0.000 0.242 59 K C -1.026 175.587 176.600 0.022 0.000 1.083 59 K CA -2.334 53.969 56.287 0.026 0.000 0.880 59 K CB 1.878 34.394 32.500 0.028 0.000 1.353 59 K HN -0.206 7.882 8.250 0.041 0.186 0.486 60 T N 2.678 117.244 114.554 0.019 0.000 2.723 60 T HA -0.267 4.088 4.350 0.007 0.000 0.260 60 T C -0.352 174.355 174.700 0.011 0.000 1.019 60 T CA 1.811 63.920 62.100 0.015 0.000 1.155 60 T CB -0.281 68.600 68.868 0.022 0.000 1.024 60 T HN 0.233 8.485 8.240 0.020 0.000 0.491 61 K N 5.925 126.312 120.400 -0.022 0.000 2.401 61 K HA -0.080 4.185 4.320 -0.090 0.000 0.278 61 K C -0.168 176.420 176.600 -0.020 0.000 1.018 61 K CA 0.548 56.791 56.287 -0.075 0.000 0.981 61 K CB 0.481 32.895 32.500 -0.143 0.000 0.933 61 K HN -0.061 8.174 8.250 -0.024 0.000 0.477 62 G N -0.330 108.488 108.800 0.030 0.000 3.839 62 G HA2 0.255 4.265 3.960 0.084 0.000 0.286 62 G HA3 0.255 4.319 3.960 0.173 0.000 0.286 62 G C -2.322 172.716 174.900 0.230 0.000 1.005 62 G CA -0.623 44.557 45.100 0.134 0.000 0.824 62 G HN 0.447 8.730 8.290 -0.010 0.000 0.489 63 Y N -5.264 115.009 120.300 -0.045 0.000 2.662 63 Y HA 1.022 5.749 4.550 -0.101 -0.237 0.334 63 Y C -2.786 173.018 175.900 -0.160 0.000 1.185 63 Y CA -2.528 55.493 58.100 -0.131 0.000 1.074 63 Y CB 1.878 40.208 38.460 -0.216 0.000 1.330 63 Y HN -0.836 7.252 8.280 -0.224 0.057 0.458 64 I N -7.300 113.127 120.570 -0.239 0.000 3.279 64 I HA 0.532 4.661 4.170 -0.173 -0.063 0.315 64 I C -2.722 173.172 176.117 -0.371 0.000 1.225 64 I CA -1.889 59.283 61.300 -0.213 0.000 0.947 64 I CB 4.149 42.117 38.000 -0.052 0.000 1.293 64 I HN -0.271 7.834 8.210 -0.175 0.000 0.468 65 F N -2.196 117.863 119.950 0.181 0.000 2.556 65 F HA 0.953 5.853 4.527 0.211 -0.246 0.314 65 F C -1.235 174.645 175.800 0.133 0.000 1.106 65 F CA -2.212 55.923 58.000 0.226 0.000 0.911 65 F CB 4.100 43.307 39.000 0.345 0.000 1.190 65 F HN 0.103 8.587 8.300 0.308 0.000 0.448 66 L N 1.371 122.768 121.223 0.290 0.000 2.376 66 L HA 0.648 5.068 4.340 -0.105 -0.143 0.275 66 L C -1.308 175.670 176.870 0.180 0.000 0.987 66 L CA -0.808 54.078 54.840 0.076 0.000 0.828 66 L CB 2.347 44.471 42.059 0.109 0.000 1.249 66 L HN 0.354 8.810 8.230 0.376 0.000 0.409 67 E N 3.288 123.489 120.200 0.002 0.000 2.176 67 E HA 0.822 5.556 4.350 0.295 -0.207 0.267 67 E C -0.821 175.709 176.600 -0.117 0.000 0.893 67 E CA -1.767 54.694 56.400 0.101 0.000 0.761 67 E CB 3.264 33.047 29.700 0.139 0.000 1.133 67 E HN 0.949 9.099 8.360 -0.166 0.111 0.409 68 Y N 3.413 123.602 120.300 -0.185 0.000 2.662 68 Y HA 0.431 4.856 4.550 -0.209 0.000 0.335 68 Y C -0.404 175.430 175.900 -0.110 0.000 1.066 68 Y CA -1.486 56.408 58.100 -0.343 0.000 1.116 68 Y CB 3.842 41.726 38.460 -0.961 0.000 1.308 68 Y HN 0.126 8.569 8.280 0.271 0.000 0.502 69 A N -0.684 122.212 122.820 0.126 0.000 2.538 69 A HA 0.186 4.616 4.320 0.182 0.000 0.269 69 A C -1.048 176.636 177.584 0.166 0.000 1.231 69 A CA -0.910 51.215 52.037 0.146 0.000 0.948 69 A CB 0.700 19.753 19.000 0.088 0.000 1.110 69 A HN 0.461 8.676 8.150 0.109 0.000 0.529 70 S N 0.950 116.769 115.700 0.198 0.000 2.617 70 S HA 0.159 4.710 4.470 0.135 0.000 0.259 70 S C 0.647 175.381 174.600 0.222 0.000 1.301 70 S CA -1.417 56.897 58.200 0.191 0.000 0.984 70 S CB -1.092 62.177 63.200 0.115 0.000 0.954 70 S HN -0.359 7.944 8.310 0.150 0.097 0.572 71 P HA -0.282 4.176 4.420 0.064 0.000 0.231 71 P C -1.198 176.135 177.300 0.055 0.000 1.150 71 P CA 0.928 64.076 63.100 0.080 0.000 0.769 71 P CB -1.420 30.312 31.700 0.055 0.000 0.785 72 A N -4.730 118.125 122.820 0.057 0.000 3.040 72 A HA -0.299 3.900 4.320 -0.202 0.000 0.279 72 A C 0.060 177.559 177.584 -0.142 0.000 1.380 72 A CA 0.273 52.256 52.037 -0.090 0.000 0.734 72 A CB -2.058 16.910 19.000 -0.054 0.000 1.061 72 A HN 0.061 8.173 8.150 0.162 0.135 0.446 73 H N -1.107 117.929 119.070 -0.058 0.000 2.395 73 H HA -0.220 4.310 4.556 -0.042 0.000 0.299 73 H C 1.201 176.479 175.328 -0.083 0.000 1.070 73 H CA 2.772 58.751 56.048 -0.115 0.000 1.356 73 H CB -0.315 29.196 29.762 -0.419 0.000 1.401 73 H HN 0.315 8.389 8.280 -0.344 0.000 0.524 74 A N 0.018 122.431 122.820 -0.677 0.000 1.930 74 A HA -0.166 4.080 4.320 -0.123 0.000 0.215 74 A C 1.616 179.116 177.584 -0.140 0.000 1.176 74 A CA 2.769 54.637 52.037 -0.282 0.000 0.632 74 A CB -1.065 17.783 19.000 -0.253 0.000 0.819 74 A HN 0.193 7.453 8.150 -1.483 0.000 0.445 75 V N -0.625 119.187 119.914 -0.170 0.000 2.343 75 V HA -0.582 3.512 4.120 -0.044 0.000 0.247 75 V C 1.653 177.731 176.094 -0.026 0.000 1.051 75 V CA 4.382 66.639 62.300 -0.073 0.000 1.036 75 V CB -0.264 31.515 31.823 -0.073 0.000 0.654 75 V HN -0.146 7.868 8.190 -0.293 0.000 0.451 76 D N -0.996 119.393 120.400 -0.017 0.000 2.097 76 D HA -0.306 4.342 4.640 0.014 0.000 0.197 76 D C 1.772 178.116 176.300 0.073 0.000 0.984 76 D CA 3.457 57.474 54.000 0.029 0.000 0.826 76 D CB 0.192 41.020 40.800 0.048 0.000 0.973 76 D HN -0.497 7.769 8.370 -0.051 0.074 0.460 77 A N -0.625 122.265 122.820 0.117 0.000 1.865 77 A HA -0.242 4.250 4.320 0.286 0.000 0.217 77 A C 2.282 179.925 177.584 0.097 0.000 1.191 77 A CA 3.377 55.510 52.037 0.160 0.000 0.623 77 A CB -0.630 18.377 19.000 0.012 0.000 0.826 77 A HN 0.010 8.103 8.150 0.089 0.110 0.444 78 V N -4.860 115.086 119.914 0.054 0.000 2.490 78 V HA -0.301 3.862 4.120 0.072 0.000 0.250 78 V C 1.028 177.154 176.094 0.052 0.000 1.061 78 V CA 2.994 65.327 62.300 0.055 0.000 1.064 78 V CB -0.699 31.147 31.823 0.038 0.000 0.670 78 V HN 0.348 8.442 8.190 0.027 0.112 0.461 79 K N -2.517 117.908 120.400 0.041 0.000 2.186 79 K HA -0.053 4.286 4.320 0.032 0.000 0.202 79 K C 1.590 178.209 176.600 0.032 0.000 1.052 79 K CA 1.348 57.654 56.287 0.032 0.000 0.965 79 K CB 0.343 32.855 32.500 0.020 0.000 0.746 79 K HN -0.584 7.660 8.250 0.037 0.028 0.457 80 N N -2.846 115.877 118.700 0.038 0.000 2.499 80 N HA 0.043 4.789 4.740 0.011 0.000 0.182 80 N C -0.217 175.307 175.510 0.024 0.000 1.034 80 N CA 1.516 54.577 53.050 0.018 0.000 0.882 80 N CB 2.544 41.027 38.487 -0.006 0.000 1.125 80 N HN -0.451 7.859 8.380 0.051 0.101 0.436 81 A N 0.456 123.314 122.820 0.063 0.000 2.943 81 A HA 0.260 4.628 4.320 0.080 0.000 0.327 81 A C -2.357 175.389 177.584 0.270 0.000 1.141 81 A CA -0.293 51.799 52.037 0.093 0.000 0.773 81 A CB 0.752 19.665 19.000 -0.145 0.000 1.143 81 A HN -0.045 8.050 8.150 0.092 0.110 0.463 82 D N 2.503 123.036 120.400 0.222 0.000 2.425 82 D HA -0.027 4.767 4.640 0.258 0.000 0.240 82 D C 0.686 177.104 176.300 0.197 0.000 1.080 82 D CA -0.710 53.416 54.000 0.210 0.000 0.836 82 D CB 1.074 41.948 40.800 0.123 0.000 1.125 82 D HN -0.335 8.131 8.370 0.160 0.000 0.525 83 G N 6.309 115.228 108.800 0.198 0.000 2.248 83 G HA2 -0.374 3.586 3.960 0.050 0.000 0.252 83 G HA3 -0.374 3.637 3.960 0.086 0.000 0.252 83 G C -1.021 173.967 174.900 0.146 0.000 1.085 83 G CA 0.225 45.392 45.100 0.111 0.000 0.845 83 G HN 0.387 8.735 8.290 0.224 0.076 0.494 84 Y N -2.753 117.609 120.300 0.103 0.000 2.365 84 Y HA -0.015 4.567 4.550 0.054 0.000 0.340 84 Y C -1.348 174.569 175.900 0.030 0.000 1.016 84 Y CA -3.001 55.153 58.100 0.089 0.000 1.196 84 Y CB -0.205 38.334 38.460 0.132 0.000 1.167 84 Y HN -0.668 7.757 8.280 0.241 0.000 0.509 85 K N 6.880 127.325 120.400 0.074 0.000 2.349 85 K HA -0.012 4.390 4.320 -0.145 -0.169 0.288 85 K C -0.599 176.014 176.600 0.022 0.000 1.058 85 K CA 0.059 56.327 56.287 -0.031 0.000 0.953 85 K CB -0.486 32.008 32.500 -0.009 0.000 0.997 85 K HN 0.482 8.809 8.250 0.130 0.000 0.477 86 L N 5.870 127.065 121.223 -0.046 0.000 2.115 86 L HA 0.017 4.430 4.340 0.121 0.000 0.200 86 L C 0.237 177.131 176.870 0.039 0.000 1.094 86 L CA 1.468 56.341 54.840 0.056 0.000 0.769 86 L CB 0.856 42.973 42.059 0.096 0.000 0.931 86 L HN 1.008 9.017 8.230 -0.183 0.112 0.455 87 D N -6.147 114.252 120.400 -0.001 0.000 2.685 87 D HA 0.040 4.659 4.640 -0.035 0.000 0.236 87 D C -1.400 174.799 176.300 -0.168 0.000 1.233 87 D CA -0.469 53.507 54.000 -0.041 0.000 0.760 87 D CB 1.915 42.724 40.800 0.014 0.000 1.410 87 D HN -0.773 7.584 8.370 -0.022 0.000 0.439 88 K N -0.251 120.056 120.400 -0.156 0.000 7.614 88 K HA -0.361 3.881 4.320 -0.130 0.000 0.367 88 K C 0.334 176.804 176.600 -0.216 0.000 0.578 88 K CA 3.052 59.223 56.287 -0.194 0.000 1.269 88 K CB -0.880 31.479 32.500 -0.236 0.000 0.795 88 K HN 0.433 8.622 8.250 -0.100 0.000 0.991 89 Q N -0.934 118.663 119.800 -0.339 0.000 2.353 89 Q HA 0.006 4.245 4.340 -0.169 0.000 0.240 89 Q C 0.542 176.405 176.000 -0.229 0.000 0.868 89 Q CA 0.369 56.025 55.803 -0.246 0.000 0.944 89 Q CB 1.481 30.096 28.738 -0.204 0.000 1.104 89 Q HN 0.195 8.138 8.270 -0.545 0.000 0.531 90 H N 5.043 123.979 119.070 -0.223 0.000 3.325 90 H HA 0.096 4.550 4.556 -0.425 -0.153 0.242 90 H C -1.267 173.702 175.328 -0.598 0.000 1.117 90 H CA 0.292 56.081 56.048 -0.430 0.000 1.470 90 H CB -0.972 28.546 29.762 -0.408 0.000 1.573 90 H HN -0.265 7.660 8.280 -0.593 0.000 0.501 91 T N 6.710 120.974 114.554 -0.485 0.000 2.963 91 T HA 0.391 4.587 4.350 -0.475 -0.131 0.328 91 T C -1.078 173.355 174.700 -0.444 0.000 1.048 91 T CA -0.760 61.078 62.100 -0.437 0.000 1.033 91 T CB 0.813 69.566 68.868 -0.192 0.000 1.010 91 T HN -0.026 7.986 8.240 -0.379 0.000 0.469 92 F N 7.661 127.428 119.950 -0.305 0.000 2.439 92 F HA 0.304 4.974 4.527 -0.137 -0.225 0.356 92 F C 0.192 175.908 175.800 -0.140 0.000 1.161 92 F CA -0.966 56.870 58.000 -0.274 0.000 1.151 92 F CB -0.412 38.297 39.000 -0.485 0.000 1.222 92 F HN 0.421 8.208 8.300 -0.855 0.000 0.558 93 R N 4.232 124.787 120.500 0.090 0.000 2.390 93 R HA 0.223 4.841 4.340 0.107 -0.214 0.291 93 R C -0.599 175.767 176.300 0.110 0.000 1.070 93 R CA -0.699 55.453 56.100 0.088 0.000 1.014 93 R CB 0.532 30.856 30.300 0.040 0.000 1.007 93 R HN -0.011 8.300 8.270 0.068 0.000 0.466 94 V N -1.593 118.389 119.914 0.114 0.000 2.604 94 V HA 1.054 5.478 4.120 0.099 -0.244 0.305 94 V C -1.343 174.794 176.094 0.072 0.000 1.043 94 V CA -2.827 59.535 62.300 0.103 0.000 0.888 94 V CB 2.998 34.895 31.823 0.122 0.000 0.995 94 V HN 0.787 9.502 8.190 0.113 -0.457 0.429 95 N N 3.339 122.076 118.700 0.062 0.000 3.277 95 N HA 0.303 5.079 4.740 0.059 0.000 0.278 95 N C -1.983 173.575 175.510 0.081 0.000 1.544 95 N CA -0.980 52.103 53.050 0.055 0.000 0.869 95 N CB 2.446 40.950 38.487 0.028 0.000 1.584 95 N HN -0.259 8.160 8.380 0.065 0.000 0.564 96 L N -6.494 114.784 121.223 0.092 0.000 2.687 96 L HA 0.942 5.633 4.340 0.204 -0.229 0.252 96 L C -0.998 175.969 176.870 0.162 0.000 1.115 96 L CA -1.261 53.674 54.840 0.158 0.000 0.893 96 L CB 1.454 43.605 42.059 0.153 0.000 1.670 96 L HN 0.124 8.399 8.230 0.076 0.000 0.531 97 F N -1.424 118.602 119.950 0.126 0.000 2.769 97 F HA 0.080 4.673 4.527 0.109 0.000 0.304 97 F C 1.078 176.949 175.800 0.119 0.000 1.158 97 F CA 1.132 59.203 58.000 0.118 0.000 1.398 97 F CB 0.881 39.957 39.000 0.127 0.000 1.094 97 F HN -0.362 8.178 8.300 0.398 0.000 0.553 98 T N -1.806 112.878 114.554 0.218 0.000 4.578 98 T HA -0.159 4.406 4.350 0.358 0.000 0.236 98 T C -0.637 174.110 174.700 0.078 0.000 1.038 98 T CA -0.272 61.955 62.100 0.211 0.000 1.067 98 T CB -2.110 66.860 68.868 0.169 0.000 1.390 98 T HN -0.037 8.224 8.240 0.196 0.098 1.076 99 D N 2.461 122.816 120.400 -0.074 0.000 2.354 99 D HA 0.000 4.538 4.640 -0.170 0.000 0.209 99 D C 0.160 176.324 176.300 -0.227 0.000 1.015 99 D CA 0.498 54.346 54.000 -0.253 0.000 0.867 99 D CB 0.914 41.416 40.800 -0.496 0.000 0.933 99 D HN -0.057 8.208 8.370 -0.053 0.074 0.520 100 F N -0.684 119.286 119.950 0.035 0.000 2.471 100 F HA -0.069 4.478 4.527 0.033 0.000 0.353 100 F C 1.327 177.152 175.800 0.041 0.000 1.113 100 F CA 0.678 58.703 58.000 0.042 0.000 1.262 100 F CB 0.660 39.694 39.000 0.057 0.000 1.146 100 F HN -0.382 7.923 8.300 0.111 0.062 0.578 101 D N 1.935 122.462 120.400 0.212 0.000 2.277 101 D HA -0.155 4.555 4.640 0.118 0.000 0.209 101 D C -0.065 176.332 176.300 0.161 0.000 0.970 101 D CA 0.374 54.458 54.000 0.140 0.000 0.874 101 D CB 0.247 41.100 40.800 0.088 0.000 0.982 101 D HN 0.041 8.549 8.370 0.229 0.000 0.504 102 K N 0.835 121.337 120.400 0.170 0.000 2.451 102 K HA -0.207 4.200 4.320 0.144 0.000 0.280 102 K C -1.595 175.105 176.600 0.166 0.000 1.020 102 K CA 0.202 56.575 56.287 0.144 0.000 1.008 102 K CB -0.100 32.458 32.500 0.096 0.000 0.917 102 K HN -0.396 7.975 8.250 0.201 0.000 0.478 103 Y N 3.057 123.377 120.300 0.033 0.000 2.361 103 Y HA 0.019 4.585 4.550 0.028 0.000 0.332 103 Y C -0.571 175.336 175.900 0.012 0.000 1.101 103 Y CA -1.106 57.009 58.100 0.024 0.000 1.137 103 Y CB 1.669 40.142 38.460 0.022 0.000 1.207 103 Y HN 0.007 8.433 8.280 0.244 0.000 0.463 104 M N 7.066 126.413 119.600 -0.421 0.000 2.538 104 M HA 0.008 4.408 4.480 -0.133 0.000 0.327 104 M C -1.135 175.065 176.300 -0.167 0.000 1.545 104 M CA 1.102 56.237 55.300 -0.275 0.000 1.380 104 M CB -0.713 31.703 32.600 -0.306 0.000 1.657 104 M HN 0.330 8.165 8.290 -0.759 0.000 0.459 105 T N 0.000 114.552 114.554 -0.004 0.000 3.816 105 T HA 0.000 4.368 4.350 0.030 0.000 0.228 105 T CA 0.000 62.134 62.100 0.056 0.000 1.349 105 T CB 0.000 68.964 68.868 0.160 0.000 0.612 105 T HN 0.000 8.244 8.240 0.007 0.000 0.658