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 2wwv_1_D DATA FIRST_RESID 3 DATA SEQUENCE KKHIYLFSSA GMSTSLLVSK MRAQAEKYEV PVIIEAFPET LAGEKGQNAD DATA SEQUENCE VVLLGPQIAY MLPEIQRLLP NKPVEVIDSL LYGKVDGLGV LKAAVAAIKK DATA SEQUENCE AAA 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 K HA 0.000 4.349 4.320 0.048 0.000 0.191 3 K C 0.000 176.683 176.600 0.139 0.000 0.988 3 K CA 0.000 56.332 56.287 0.074 0.000 0.838 3 K CB 0.000 32.535 32.500 0.058 0.000 1.064 4 K N 2.282 122.740 120.400 0.097 0.000 2.185 4 K HA 0.295 4.893 4.320 0.171 -0.176 0.271 4 K C -0.191 176.484 176.600 0.124 0.000 1.013 4 K CA -2.145 54.216 56.287 0.124 0.000 0.943 4 K CB 1.148 33.678 32.500 0.051 0.000 0.998 4 K HN 0.129 8.412 8.250 0.055 0.000 0.468 5 H N 2.363 121.370 119.070 -0.105 0.000 2.594 5 H HA 0.484 5.187 4.556 -0.071 -0.189 0.304 5 H C -0.243 174.935 175.328 -0.250 0.000 1.068 5 H CA -0.930 54.998 56.048 -0.200 0.000 1.308 5 H CB 1.053 30.568 29.762 -0.412 0.000 1.409 5 H HN 0.679 9.510 8.280 0.214 -0.422 0.460 6 I N 5.839 126.392 120.570 -0.028 0.000 2.328 6 I HA 0.135 4.447 4.170 0.020 -0.131 0.287 6 I C -1.834 174.437 176.117 0.258 0.000 1.012 6 I CA -0.687 60.644 61.300 0.051 0.000 1.195 6 I CB 0.931 38.965 38.000 0.056 0.000 1.350 6 I HN 1.021 9.226 8.210 -0.008 0.000 0.464 7 Y N 6.426 126.784 120.300 0.097 0.000 2.335 7 Y HA 0.679 5.376 4.550 -0.076 -0.193 0.338 7 Y C -1.140 174.708 175.900 -0.086 0.000 0.977 7 Y CA -3.811 54.292 58.100 0.005 0.000 1.114 7 Y CB 1.527 40.083 38.460 0.160 0.000 1.182 7 Y HN 0.040 8.451 8.280 0.217 0.000 0.463 8 L N 1.799 122.950 121.223 -0.121 0.000 2.309 8 L HA 0.571 5.159 4.340 0.093 -0.192 0.282 8 L C -1.248 175.405 176.870 -0.362 0.000 1.036 8 L CA -0.634 54.153 54.840 -0.089 0.000 0.806 8 L CB 1.934 43.984 42.059 -0.015 0.000 1.220 8 L HN 0.729 8.849 8.230 -0.183 0.000 0.429 9 F N 2.854 122.872 119.950 0.113 0.000 2.493 9 F HA 0.817 5.653 4.527 0.139 -0.226 0.329 9 F C -0.959 174.864 175.800 0.038 0.000 1.126 9 F CA -1.545 56.514 58.000 0.098 0.000 0.937 9 F CB 3.626 42.675 39.000 0.082 0.000 1.146 9 F HN 0.698 9.170 8.300 0.286 0.000 0.442 10 S N 1.506 117.322 115.700 0.194 0.000 2.570 10 S HA 0.220 4.746 4.470 0.092 0.000 0.286 10 S C -0.579 174.086 174.600 0.108 0.000 1.143 10 S CA -0.440 57.827 58.200 0.111 0.000 0.921 10 S CB 2.258 65.500 63.200 0.071 0.000 1.108 10 S HN 0.504 8.933 8.310 0.199 0.000 0.456 11 S N 7.128 122.883 115.700 0.093 0.000 2.776 11 S HA -0.152 4.375 4.470 0.096 0.000 0.242 11 S C -0.741 173.903 174.600 0.073 0.000 0.977 11 S CA 1.267 59.519 58.200 0.086 0.000 0.985 11 S CB -1.714 61.532 63.200 0.078 0.000 0.782 11 S HN 0.700 9.058 8.310 0.080 0.000 0.542 12 A N -0.589 122.275 122.820 0.075 0.000 3.300 12 A HA 0.254 4.606 4.320 0.054 0.000 0.300 12 A C 0.291 177.910 177.584 0.058 0.000 1.099 12 A CA -0.201 51.875 52.037 0.065 0.000 0.846 12 A CB 0.723 19.767 19.000 0.075 0.000 1.255 12 A HN -0.324 7.695 8.150 0.082 0.180 0.519 13 G N 0.807 109.627 108.800 0.034 0.000 2.469 13 G HA2 -0.420 3.524 3.960 -0.026 0.000 0.220 13 G HA3 -0.420 3.535 3.960 -0.008 0.000 0.220 13 G C 1.034 175.929 174.900 -0.009 0.000 1.136 13 G CA 2.073 47.171 45.100 -0.003 0.000 0.759 13 G HN 0.625 8.938 8.290 0.038 0.000 0.562 14 M N 1.092 120.693 119.600 0.001 0.000 2.073 14 M HA -0.371 4.095 4.480 -0.024 0.000 0.258 14 M C 1.904 178.198 176.300 -0.010 0.000 1.070 14 M CA 3.744 59.039 55.300 -0.008 0.000 1.103 14 M CB -0.001 32.599 32.600 -0.000 0.000 1.321 14 M HN -0.185 8.094 8.290 0.010 0.017 0.405 15 S N -2.387 113.324 115.700 0.018 0.000 2.371 15 S HA -0.262 4.192 4.470 -0.027 0.000 0.224 15 S C 2.288 176.875 174.600 -0.022 0.000 1.029 15 S CA 3.134 61.339 58.200 0.008 0.000 0.978 15 S CB -0.145 63.098 63.200 0.073 0.000 0.833 15 S HN -0.425 7.908 8.310 0.038 0.000 0.466 16 T N 4.497 119.092 114.554 0.068 0.000 2.951 16 T HA -0.198 4.204 4.350 0.087 0.000 0.268 16 T C 2.037 176.719 174.700 -0.031 0.000 1.073 16 T CA 3.752 65.902 62.100 0.084 0.000 1.134 16 T CB -0.657 68.297 68.868 0.144 0.000 0.884 16 T HN -0.516 7.781 8.240 0.094 0.000 0.479 17 S N 2.166 117.836 115.700 -0.049 0.000 2.382 17 S HA -0.203 4.206 4.470 -0.101 0.000 0.228 17 S C 1.614 176.165 174.600 -0.082 0.000 1.027 17 S CA 3.661 61.813 58.200 -0.080 0.000 0.991 17 S CB -0.598 62.556 63.200 -0.076 0.000 0.823 17 S HN 0.856 8.919 8.310 -0.029 0.229 0.469 18 L N 1.926 123.098 121.223 -0.085 0.000 2.056 18 L HA -0.082 4.213 4.340 -0.075 0.000 0.207 18 L C 1.475 178.281 176.870 -0.108 0.000 1.078 18 L CA 2.468 57.253 54.840 -0.091 0.000 0.749 18 L CB -0.270 41.732 42.059 -0.095 0.000 0.901 18 L HN -0.923 7.147 8.230 -0.080 0.112 0.433 19 L N -1.313 119.823 121.223 -0.146 0.000 2.046 19 L HA -0.295 3.959 4.340 -0.143 0.000 0.208 19 L C 1.540 178.363 176.870 -0.078 0.000 1.077 19 L CA 3.143 57.896 54.840 -0.145 0.000 0.747 19 L CB -0.666 41.259 42.059 -0.223 0.000 0.896 19 L HN -0.844 7.206 8.230 -0.167 0.080 0.432 20 V N -0.869 119.003 119.914 -0.070 0.000 2.332 20 V HA -0.496 3.597 4.120 -0.044 0.000 0.248 20 V C 1.912 177.970 176.094 -0.059 0.000 1.055 20 V CA 4.088 66.350 62.300 -0.063 0.000 1.038 20 V CB -0.907 30.859 31.823 -0.094 0.000 0.651 20 V HN 0.251 8.394 8.190 -0.077 0.000 0.450 21 S N 0.385 116.046 115.700 -0.064 0.000 2.382 21 S HA -0.365 4.074 4.470 -0.052 0.000 0.228 21 S C 1.959 176.535 174.600 -0.040 0.000 1.027 21 S CA 4.000 62.168 58.200 -0.053 0.000 0.991 21 S CB -0.404 62.763 63.200 -0.054 0.000 0.823 21 S HN -0.135 8.131 8.310 -0.072 0.000 0.469 22 K N 2.602 122.976 120.400 -0.042 0.000 2.155 22 K HA -0.165 4.141 4.320 -0.023 0.000 0.203 22 K C 2.245 178.838 176.600 -0.012 0.000 1.052 22 K CA 1.981 58.250 56.287 -0.029 0.000 0.948 22 K CB -0.362 32.116 32.500 -0.037 0.000 0.728 22 K HN -0.742 7.476 8.250 -0.055 0.000 0.448 23 M N -0.367 119.224 119.600 -0.016 0.000 2.132 23 M HA -0.377 4.236 4.480 0.012 -0.126 0.263 23 M C 2.286 178.590 176.300 0.006 0.000 1.065 23 M CA 4.290 59.590 55.300 0.001 0.000 1.122 23 M CB -0.042 32.557 32.600 -0.001 0.000 1.365 23 M HN -0.029 8.164 8.290 -0.029 0.079 0.411 24 R N -1.925 118.569 120.500 -0.010 0.000 2.096 24 R HA -0.405 3.931 4.340 -0.007 0.000 0.235 24 R C 2.452 178.751 176.300 -0.002 0.000 1.127 24 R CA 3.657 59.750 56.100 -0.011 0.000 0.968 24 R CB -0.370 29.913 30.300 -0.028 0.000 0.861 24 R HN -0.004 8.253 8.270 -0.021 0.000 0.440 25 A N -0.810 122.008 122.820 -0.003 0.000 1.877 25 A HA -0.241 4.072 4.320 -0.012 0.000 0.216 25 A C 2.450 180.046 177.584 0.019 0.000 1.186 25 A CA 3.042 55.078 52.037 -0.002 0.000 0.620 25 A CB -0.939 18.057 19.000 -0.007 0.000 0.822 25 A HN -0.433 7.614 8.150 -0.008 0.099 0.443 26 Q N -1.587 118.245 119.800 0.055 0.000 2.079 26 Q HA -0.312 4.127 4.340 0.164 0.000 0.200 26 Q C 2.542 178.647 176.000 0.176 0.000 0.974 26 Q CA 2.474 58.361 55.803 0.140 0.000 0.840 26 Q CB -0.373 28.446 28.738 0.135 0.000 0.898 26 Q HN -0.411 7.883 8.270 0.040 0.000 0.430 27 A N -0.997 121.881 122.820 0.098 0.000 1.972 27 A HA -0.299 4.094 4.320 0.121 0.000 0.219 27 A C 2.258 179.881 177.584 0.065 0.000 1.169 27 A CA 3.153 55.242 52.037 0.086 0.000 0.635 27 A CB -0.795 18.230 19.000 0.041 0.000 0.810 27 A HN 0.301 8.489 8.150 0.063 0.000 0.446 28 E N -1.182 119.034 120.200 0.027 0.000 2.072 28 E HA -0.252 4.097 4.350 -0.003 0.000 0.190 28 E C 2.795 179.367 176.600 -0.047 0.000 0.982 28 E CA 2.360 58.755 56.400 -0.008 0.000 0.803 28 E CB -0.308 29.380 29.700 -0.021 0.000 0.755 28 E HN -0.429 7.833 8.360 0.025 0.112 0.453 29 K N -0.000 120.346 120.400 -0.089 0.000 2.063 29 K HA -0.252 3.929 4.320 -0.232 0.000 0.208 29 K C 1.737 178.079 176.600 -0.429 0.000 1.048 29 K CA 2.771 58.893 56.287 -0.275 0.000 0.928 29 K CB 0.192 32.475 32.500 -0.362 0.000 0.713 29 K HN -0.383 7.842 8.250 -0.040 0.000 0.442 30 Y N -5.520 114.776 120.300 -0.006 0.000 2.524 30 Y HA 0.088 4.636 4.550 -0.004 0.000 0.266 30 Y C -1.843 174.054 175.900 -0.004 0.000 1.180 30 Y CA -0.459 57.638 58.100 -0.004 0.000 1.244 30 Y CB -0.412 38.046 38.460 -0.003 0.000 1.125 30 Y HN -0.629 7.692 8.280 0.083 0.009 0.524 31 E N -3.371 116.871 120.200 0.070 0.000 2.440 31 E HA -0.390 3.977 4.350 0.028 0.000 0.246 31 E C -0.554 176.081 176.600 0.059 0.000 1.165 31 E CA 0.866 57.295 56.400 0.047 0.000 0.726 31 E CB -2.137 27.581 29.700 0.031 0.000 1.271 31 E HN -0.508 7.681 8.360 0.022 0.184 0.397 32 V N -0.299 119.659 119.914 0.073 0.000 2.455 32 V HA 0.136 4.286 4.120 0.050 0.000 0.273 32 V C -1.085 175.029 176.094 0.033 0.000 1.045 32 V CA -1.982 60.351 62.300 0.054 0.000 0.976 32 V CB 0.256 32.114 31.823 0.057 0.000 0.993 32 V HN -0.326 7.903 8.190 0.092 0.017 0.475 33 P HA 0.187 4.616 4.420 0.016 0.000 0.237 33 P C -2.144 175.165 177.300 0.015 0.000 1.788 33 P CA -0.459 62.653 63.100 0.020 0.000 1.061 33 P CB -2.041 29.672 31.700 0.023 0.000 1.967 34 V N -3.427 116.488 119.914 0.003 0.000 2.962 34 V HA 0.835 5.189 4.120 -0.012 -0.241 0.313 34 V C -1.450 174.612 176.094 -0.055 0.000 1.099 34 V CA -3.282 59.009 62.300 -0.016 0.000 0.971 34 V CB 3.762 35.583 31.823 -0.003 0.000 1.028 34 V HN -0.425 7.726 8.190 0.004 0.042 0.430 35 I N 4.253 124.748 120.570 -0.124 0.000 2.406 35 I HA 0.292 4.395 4.170 -0.111 0.000 0.290 35 I C -1.315 174.750 176.117 -0.087 0.000 0.999 35 I CA -0.774 60.422 61.300 -0.174 0.000 1.124 35 I CB 2.667 40.411 38.000 -0.426 0.000 1.289 35 I HN 0.887 8.909 8.210 -0.138 0.105 0.441 36 I N 7.116 127.665 120.570 -0.035 0.000 2.406 36 I HA 0.772 5.234 4.170 0.073 -0.248 0.290 36 I C -1.179 174.914 176.117 -0.041 0.000 0.999 36 I CA -1.296 60.009 61.300 0.008 0.000 1.124 36 I CB 1.881 39.873 38.000 -0.013 0.000 1.289 36 I HN 0.541 8.719 8.210 -0.053 0.000 0.441 37 E N 5.580 125.749 120.200 -0.053 0.000 2.340 37 E HA 0.408 4.553 4.350 -0.342 0.000 0.273 37 E C -2.084 174.209 176.600 -0.511 0.000 0.891 37 E CA -1.810 54.375 56.400 -0.358 0.000 0.757 37 E CB 5.018 34.377 29.700 -0.568 0.000 1.231 37 E HN 0.053 8.477 8.360 0.107 0.000 0.439 38 A N 1.828 124.259 122.820 -0.648 0.000 2.324 38 A HA 0.711 4.933 4.320 -0.450 -0.172 0.330 38 A C -1.231 175.842 177.584 -0.851 0.000 1.165 38 A CA -0.968 50.739 52.037 -0.552 0.000 0.813 38 A CB 2.314 21.138 19.000 -0.293 0.000 1.197 38 A HN 0.317 8.091 8.150 -0.627 0.000 0.484 39 F N 0.152 119.870 119.950 -0.388 0.000 2.643 39 F HA 0.411 4.837 4.527 -0.169 0.000 0.314 39 F C -2.568 173.195 175.800 -0.062 0.000 1.096 39 F CA -2.514 55.333 58.000 -0.254 0.000 0.953 39 F CB 3.435 42.235 39.000 -0.333 0.000 1.345 39 F HN 0.516 8.576 8.300 -0.400 0.000 0.468 40 P HA 0.390 5.077 4.420 0.162 -0.170 0.276 40 P C 0.531 178.022 177.300 0.319 0.000 1.244 40 P CA -1.051 62.180 63.100 0.218 0.000 0.801 40 P CB 1.120 32.915 31.700 0.157 0.000 1.006 41 E N 1.204 121.542 120.200 0.231 0.000 2.267 41 E HA -0.369 4.141 4.350 0.266 0.000 0.197 41 E C 1.298 177.949 176.600 0.085 0.000 0.998 41 E CA 3.513 60.020 56.400 0.177 0.000 0.830 41 E CB -1.611 28.133 29.700 0.072 0.000 0.751 41 E HN 0.566 9.038 8.360 0.169 -0.011 0.491 42 T N -1.051 113.556 114.554 0.089 0.000 2.962 42 T HA -0.240 4.115 4.350 0.009 0.000 0.270 42 T C 0.926 175.634 174.700 0.014 0.000 1.088 42 T CA 2.447 64.570 62.100 0.038 0.000 1.127 42 T CB -0.747 68.147 68.868 0.043 0.000 0.883 42 T HN 0.096 8.362 8.240 0.114 0.042 0.493 43 L N -0.633 120.628 121.223 0.064 0.000 2.607 43 L HA 0.310 4.621 4.340 -0.048 0.000 0.228 43 L C 0.347 177.163 176.870 -0.089 0.000 1.123 43 L CA -0.593 54.251 54.840 0.005 0.000 0.890 43 L CB -0.478 41.566 42.059 -0.025 0.000 1.103 43 L HN -0.445 7.842 8.230 0.165 0.042 0.468 44 A N 0.696 123.319 122.820 -0.328 0.000 1.948 44 A HA -0.354 2.683 4.320 -2.137 0.000 0.220 44 A C 1.402 178.680 177.584 -0.509 0.000 1.177 44 A CA 3.857 55.320 52.037 -0.956 0.000 0.636 44 A CB -0.751 17.773 19.000 -0.792 0.000 0.815 44 A HN -0.411 7.464 8.150 -0.177 0.168 0.449 45 G N -5.019 103.621 108.800 -0.267 0.000 2.426 45 G HA2 -0.222 3.661 3.960 -0.128 0.000 0.214 45 G HA3 -0.222 3.635 3.960 -0.170 0.000 0.214 45 G C 1.416 176.249 174.900 -0.111 0.000 1.156 45 G CA 0.924 45.925 45.100 -0.165 0.000 0.802 45 G HN 0.345 8.484 8.290 -0.223 0.017 0.534 46 E N 1.212 121.350 120.200 -0.103 0.000 2.051 46 E HA -0.139 4.178 4.350 -0.056 0.000 0.189 46 E C 1.976 178.542 176.600 -0.057 0.000 0.979 46 E CA 2.396 58.752 56.400 -0.074 0.000 0.803 46 E CB -0.064 29.589 29.700 -0.079 0.000 0.761 46 E HN -0.040 8.168 8.360 -0.118 0.081 0.451 47 K N -2.243 118.114 120.400 -0.073 0.000 2.167 47 K HA -0.075 4.239 4.320 -0.010 0.000 0.203 47 K C 2.192 178.971 176.600 0.299 0.000 1.052 47 K CA 1.320 57.609 56.287 0.003 0.000 0.956 47 K CB 0.029 32.311 32.500 -0.363 0.000 0.735 47 K HN 0.242 8.324 8.250 -0.104 0.106 0.451 48 G N -0.708 108.213 108.800 0.201 0.000 2.475 48 G HA2 -0.281 3.791 3.960 -0.044 0.000 0.220 48 G HA3 -0.281 3.949 3.960 0.451 0.000 0.220 48 G C 1.271 176.235 174.900 0.107 0.000 1.125 48 G CA 2.018 47.226 45.100 0.180 0.000 0.755 48 G HN -0.396 7.893 8.290 -0.001 0.000 0.565 49 Q N -0.992 118.839 119.800 0.052 0.000 2.297 49 Q HA -0.270 4.068 4.340 -0.003 0.000 0.208 49 Q C 0.927 176.937 176.000 0.017 0.000 0.981 49 Q CA 2.449 58.263 55.803 0.017 0.000 0.876 49 Q CB -0.105 28.634 28.738 0.002 0.000 0.921 49 Q HN 0.025 8.289 8.270 0.034 0.027 0.446 50 N N -4.691 114.049 118.700 0.067 0.000 2.236 50 N HA 0.049 4.754 4.740 -0.059 0.000 0.196 50 N C -0.780 174.635 175.510 -0.158 0.000 1.114 50 N CA -0.201 52.848 53.050 -0.001 0.000 0.859 50 N CB 1.420 39.969 38.487 0.103 0.000 0.982 50 N HN -0.511 7.810 8.380 0.156 0.152 0.493 51 A N -0.633 122.090 122.820 -0.162 0.000 2.286 51 A HA -0.004 3.900 4.320 -0.693 0.000 0.286 51 A C -1.776 175.704 177.584 -0.173 0.000 1.097 51 A CA -0.883 50.924 52.037 -0.384 0.000 0.821 51 A CB 2.162 21.006 19.000 -0.260 0.000 1.076 51 A HN -0.452 7.519 8.150 -0.001 0.178 0.490 52 D N -1.175 119.141 120.400 -0.141 0.000 2.301 52 D HA 0.120 4.723 4.640 -0.062 0.000 0.206 52 D C -0.596 175.687 176.300 -0.028 0.000 0.979 52 D CA 2.393 56.356 54.000 -0.062 0.000 0.874 52 D CB 2.567 43.349 40.800 -0.029 0.000 0.968 52 D HN 0.297 8.443 8.370 -0.178 0.118 0.510 53 V N -2.146 117.758 119.914 -0.017 0.000 2.777 53 V HA 0.305 4.568 4.120 0.027 -0.126 0.306 53 V C -2.859 173.289 176.094 0.090 0.000 1.112 53 V CA -1.986 60.332 62.300 0.029 0.000 0.917 53 V CB 2.993 34.835 31.823 0.031 0.000 1.018 53 V HN -0.618 7.540 8.190 -0.052 0.000 0.426 54 V N 8.694 128.682 119.914 0.123 0.000 2.370 54 V HA 0.450 4.945 4.120 0.370 -0.152 0.283 54 V C -1.448 174.763 176.094 0.195 0.000 1.023 54 V CA -1.694 60.747 62.300 0.235 0.000 0.857 54 V CB 0.905 32.834 31.823 0.177 0.000 0.985 54 V HN 0.484 8.722 8.190 0.081 0.000 0.443 55 L N 6.756 128.130 121.223 0.252 0.000 2.322 55 L HA 0.863 5.491 4.340 0.116 -0.218 0.281 55 L C -1.178 175.810 176.870 0.197 0.000 1.014 55 L CA -1.660 53.282 54.840 0.169 0.000 0.815 55 L CB 2.391 44.529 42.059 0.132 0.000 1.247 55 L HN 0.620 9.052 8.230 0.337 0.000 0.421 56 L N 0.869 122.153 121.223 0.101 0.000 2.317 56 L HA 0.577 5.132 4.340 0.143 -0.130 0.281 56 L C 0.411 177.252 176.870 -0.049 0.000 1.024 56 L CA -1.999 52.876 54.840 0.058 0.000 0.810 56 L CB 1.972 44.026 42.059 -0.008 0.000 1.240 56 L HN 0.821 8.980 8.230 0.062 0.109 0.427 57 G N 0.797 109.535 108.800 -0.102 0.000 2.594 57 G HA2 0.118 3.865 3.960 -0.355 0.000 0.243 57 G HA3 0.118 3.755 3.960 -0.538 0.000 0.243 57 G C -1.019 173.684 174.900 -0.328 0.000 1.229 57 G CA -1.358 43.527 45.100 -0.358 0.000 0.843 57 G HN 0.193 8.472 8.290 -0.019 0.000 0.578 58 P HA -0.206 4.128 4.420 -0.143 0.000 0.222 58 P C 1.251 178.488 177.300 -0.106 0.000 1.147 58 P CA 1.721 64.693 63.100 -0.215 0.000 0.790 58 P CB 0.181 31.770 31.700 -0.184 0.000 0.780 59 Q N -2.441 117.295 119.800 -0.106 0.000 2.291 59 Q HA -0.141 4.230 4.340 0.050 0.000 0.205 59 Q C 1.229 177.266 176.000 0.061 0.000 0.970 59 Q CA 2.179 57.990 55.803 0.013 0.000 0.876 59 Q CB -0.555 28.201 28.738 0.029 0.000 0.935 59 Q HN 0.590 8.710 8.270 -0.199 0.031 0.455 60 I N -7.710 112.818 120.570 -0.069 0.000 3.889 60 I HA 0.360 4.300 4.170 -0.384 0.000 0.332 60 I C -0.020 175.903 176.117 -0.324 0.000 1.493 60 I CA -1.667 59.482 61.300 -0.253 0.000 1.158 60 I CB -0.767 37.101 38.000 -0.219 0.000 1.117 60 I HN -0.597 7.415 8.210 -0.103 0.136 0.411 61 A N 3.842 126.583 122.820 -0.133 0.000 1.940 61 A HA -0.326 3.935 4.320 -0.100 0.000 0.219 61 A C 1.587 179.119 177.584 -0.086 0.000 1.176 61 A CA 3.501 55.488 52.037 -0.083 0.000 0.631 61 A CB -0.581 18.414 19.000 -0.008 0.000 0.814 61 A HN -0.506 7.540 8.150 -0.048 0.075 0.446 62 Y N -5.375 114.916 120.300 -0.014 0.000 2.465 62 Y HA -0.265 4.279 4.550 -0.010 0.000 0.289 62 Y C 0.860 176.753 175.900 -0.012 0.000 1.150 62 Y CA 1.627 59.720 58.100 -0.011 0.000 1.293 62 Y CB -1.161 37.294 38.460 -0.009 0.000 0.977 62 Y HN -0.229 8.144 8.280 0.168 0.008 0.556 63 M N -2.335 116.930 119.600 -0.559 0.000 2.561 63 M HA 0.022 4.373 4.480 -0.214 0.000 0.238 63 M C 0.947 177.141 176.300 -0.177 0.000 1.131 63 M CA 0.967 56.047 55.300 -0.368 0.000 1.046 63 M CB 0.269 32.577 32.600 -0.486 0.000 1.532 63 M HN -0.502 7.147 8.290 -0.781 0.173 0.497 64 L N 2.012 123.156 121.223 -0.131 0.000 1.997 64 L HA -0.272 4.017 4.340 -0.086 0.000 0.216 64 L C -1.724 175.112 176.870 -0.056 0.000 1.074 64 L CA 5.825 60.618 54.840 -0.078 0.000 0.763 64 L CB -2.657 39.373 42.059 -0.048 0.000 0.890 64 L HN 0.004 7.977 8.230 -0.139 0.174 0.434 65 P HA -0.234 4.325 4.420 -0.023 -0.153 0.216 65 P C 2.163 179.444 177.300 -0.033 0.000 1.150 65 P CA 3.038 66.124 63.100 -0.024 0.000 0.837 65 P CB -0.506 31.190 31.700 -0.006 0.000 0.786 66 E N -1.646 118.529 120.200 -0.042 0.000 2.072 66 E HA -0.281 4.049 4.350 -0.034 0.000 0.191 66 E C 2.648 179.208 176.600 -0.067 0.000 0.985 66 E CA 2.893 59.265 56.400 -0.047 0.000 0.801 66 E CB -0.331 29.341 29.700 -0.048 0.000 0.750 66 E HN -0.630 7.704 8.360 -0.043 0.000 0.452 67 I N -0.058 120.458 120.570 -0.090 0.000 2.315 67 I HA -0.509 3.588 4.170 -0.121 0.000 0.248 67 I C 1.946 178.014 176.117 -0.083 0.000 1.117 67 I CA 3.870 65.103 61.300 -0.110 0.000 1.404 67 I CB -0.255 37.658 38.000 -0.145 0.000 1.071 67 I HN -0.204 7.949 8.210 -0.094 0.000 0.419 68 Q N -0.471 119.292 119.800 -0.060 0.000 2.084 68 Q HA -0.400 3.915 4.340 -0.042 0.000 0.202 68 Q C 2.374 178.350 176.000 -0.040 0.000 0.978 68 Q CA 3.360 59.137 55.803 -0.043 0.000 0.844 68 Q CB -0.167 28.553 28.738 -0.031 0.000 0.898 68 Q HN 0.069 8.304 8.270 -0.059 0.000 0.426 69 R N -2.057 118.420 120.500 -0.039 0.000 2.115 69 R HA -0.262 4.061 4.340 -0.028 0.000 0.230 69 R C 2.164 178.441 176.300 -0.039 0.000 1.111 69 R CA 2.666 58.746 56.100 -0.033 0.000 0.976 69 R CB -0.074 30.209 30.300 -0.028 0.000 0.870 69 R HN -0.690 7.556 8.270 -0.041 0.000 0.445 70 L N -1.017 120.175 121.223 -0.053 0.000 2.109 70 L HA -0.140 4.169 4.340 -0.051 0.000 0.207 70 L C -0.058 176.777 176.870 -0.058 0.000 1.086 70 L CA 2.642 57.446 54.840 -0.061 0.000 0.760 70 L CB 0.895 42.903 42.059 -0.085 0.000 0.910 70 L HN -0.649 7.428 8.230 -0.059 0.118 0.437 71 L N -4.113 117.074 121.223 -0.059 0.000 2.581 71 L HA 0.529 4.843 4.340 -0.044 0.000 0.241 71 L C -1.791 175.058 176.870 -0.036 0.000 1.265 71 L CA -2.882 51.929 54.840 -0.049 0.000 0.954 71 L CB 0.065 42.089 42.059 -0.058 0.000 1.269 71 L HN -0.297 7.895 8.230 -0.063 0.000 0.475 72 P HA 0.058 4.548 4.420 -0.023 -0.084 0.226 72 P C -0.422 176.866 177.300 -0.020 0.000 1.153 72 P CA 1.373 64.459 63.100 -0.023 0.000 0.777 72 P CB 0.265 31.952 31.700 -0.021 0.000 0.794 73 N N -2.965 115.722 118.700 -0.021 0.000 2.273 73 N HA -0.015 4.716 4.740 -0.016 0.000 0.231 73 N C -1.053 174.446 175.510 -0.018 0.000 1.134 73 N CA -0.414 52.625 53.050 -0.018 0.000 0.856 73 N CB 0.044 38.520 38.487 -0.019 0.000 1.068 73 N HN -0.185 8.128 8.380 -0.024 0.052 0.510 74 K N 0.447 120.837 120.400 -0.016 0.000 2.464 74 K HA 0.427 4.739 4.320 -0.013 0.000 0.253 74 K C -2.463 174.133 176.600 -0.006 0.000 0.933 74 K CA -3.532 52.748 56.287 -0.012 0.000 0.801 74 K CB 1.680 34.175 32.500 -0.010 0.000 1.271 74 K HN -0.681 7.487 8.250 -0.018 0.071 0.430 75 P HA 0.161 4.581 4.420 0.001 0.000 0.282 75 P C -1.772 175.537 177.300 0.015 0.000 1.262 75 P CA -0.193 62.910 63.100 0.005 0.000 0.773 75 P CB 0.523 32.228 31.700 0.007 0.000 0.879 76 V N 3.855 123.775 119.914 0.010 0.000 2.531 76 V HA 0.649 4.993 4.120 0.038 -0.202 0.301 76 V C -0.735 175.367 176.094 0.014 0.000 1.034 76 V CA -1.520 60.789 62.300 0.016 0.000 0.865 76 V CB 2.741 34.560 31.823 -0.008 0.000 0.995 76 V HN 0.179 8.371 8.190 0.003 0.000 0.424 77 E N 6.117 126.334 120.200 0.027 0.000 2.430 77 E HA 0.377 4.730 4.350 0.005 0.000 0.279 77 E C -2.017 174.595 176.600 0.019 0.000 1.003 77 E CA -1.786 54.625 56.400 0.018 0.000 0.801 77 E CB 3.836 33.546 29.700 0.017 0.000 1.313 77 E HN 0.767 9.155 8.360 0.048 0.000 0.459 78 V N 1.462 121.378 119.914 0.003 0.000 2.546 78 V HA 0.130 4.403 4.120 -0.017 -0.163 0.284 78 V C 0.398 176.490 176.094 -0.003 0.000 1.050 78 V CA -1.352 60.940 62.300 -0.012 0.000 0.981 78 V CB 0.682 32.489 31.823 -0.026 0.000 0.990 78 V HN 0.327 8.518 8.190 0.000 0.000 0.474 79 I N 6.248 126.808 120.570 -0.016 0.000 2.529 79 I HA -0.185 4.011 4.170 0.044 0.000 0.284 79 I C -0.688 175.440 176.117 0.017 0.000 1.082 79 I CA -0.144 61.168 61.300 0.020 0.000 1.406 79 I CB 0.642 38.674 38.000 0.053 0.000 1.405 79 I HN 0.286 8.467 8.210 -0.048 0.000 0.548 80 D N 6.761 127.190 120.400 0.049 0.000 2.487 80 D HA -0.081 4.577 4.640 0.030 0.000 0.243 80 D C 1.311 177.658 176.300 0.079 0.000 1.154 80 D CA 0.473 54.502 54.000 0.049 0.000 0.876 80 D CB 1.412 42.241 40.800 0.049 0.000 1.161 80 D HN -0.005 8.399 8.370 0.055 0.000 0.478 81 S N 7.335 123.068 115.700 0.056 0.000 2.400 81 S HA -0.288 4.249 4.470 0.113 0.000 0.232 81 S C 1.535 176.207 174.600 0.120 0.000 1.025 81 S CA 3.524 61.775 58.200 0.084 0.000 0.993 81 S CB 0.075 63.303 63.200 0.048 0.000 0.808 81 S HN 0.492 8.822 8.310 0.034 0.000 0.478 82 L N 1.182 122.455 121.223 0.083 0.000 2.072 82 L HA -0.175 4.205 4.340 0.066 0.000 0.205 82 L C 2.099 179.013 176.870 0.072 0.000 1.079 82 L CA 2.235 57.116 54.840 0.068 0.000 0.752 82 L CB -0.375 41.710 42.059 0.044 0.000 0.906 82 L HN -0.782 7.596 8.230 0.066 -0.109 0.436 83 L N -1.602 119.670 121.223 0.081 0.000 2.083 83 L HA -0.414 3.951 4.340 0.041 0.000 0.209 83 L C 2.048 178.971 176.870 0.089 0.000 1.083 83 L CA 3.152 58.034 54.840 0.070 0.000 0.752 83 L CB -0.498 41.604 42.059 0.071 0.000 0.899 83 L HN -0.464 8.075 8.230 0.081 -0.260 0.433 84 Y N -0.464 119.842 120.300 0.009 0.000 2.133 84 Y HA -0.406 4.148 4.550 0.007 0.000 0.287 84 Y C 2.777 178.682 175.900 0.008 0.000 1.134 84 Y CA 3.727 61.833 58.100 0.010 0.000 1.133 84 Y CB 0.080 38.548 38.460 0.015 0.000 0.987 84 Y HN 0.230 8.645 8.280 0.244 0.012 0.502 85 G N -1.564 107.320 108.800 0.139 0.000 2.442 85 G HA2 -0.381 3.628 3.960 0.082 0.000 0.219 85 G HA3 -0.381 3.612 3.960 0.056 0.000 0.219 85 G C 0.591 175.478 174.900 -0.022 0.000 1.141 85 G CA 1.447 46.580 45.100 0.056 0.000 0.763 85 G HN 0.236 8.545 8.290 0.213 0.109 0.554 86 K N -0.044 120.348 120.400 -0.013 0.000 2.486 86 K HA -0.065 4.242 4.320 -0.021 0.000 0.194 86 K C -0.380 176.186 176.600 -0.057 0.000 1.033 86 K CA 0.042 56.314 56.287 -0.025 0.000 1.004 86 K CB 0.638 33.135 32.500 -0.004 0.000 0.798 86 K HN -0.525 7.721 8.250 0.016 0.013 0.495 87 V N -3.073 116.776 119.914 -0.108 0.000 5.767 87 V HA -0.411 3.580 4.120 -0.216 0.000 0.311 87 V C -1.140 174.907 176.094 -0.078 0.000 0.532 87 V CA 0.269 62.484 62.300 -0.141 0.000 0.659 87 V CB -3.176 28.565 31.823 -0.136 0.000 0.353 87 V HN -0.331 7.581 8.190 -0.126 0.202 1.082 88 D N 1.337 121.708 120.400 -0.048 0.000 2.470 88 D HA 0.024 4.653 4.640 -0.018 0.000 0.226 88 D C 0.133 176.425 176.300 -0.014 0.000 1.196 88 D CA -0.951 53.038 54.000 -0.020 0.000 0.979 88 D CB -0.113 40.685 40.800 -0.003 0.000 1.059 88 D HN -0.309 8.034 8.370 -0.046 0.000 0.515 89 G N 4.368 113.158 108.800 -0.016 0.000 2.440 89 G HA2 -0.337 3.621 3.960 -0.004 0.000 0.218 89 G HA3 -0.337 3.616 3.960 -0.012 0.000 0.218 89 G C 0.892 175.796 174.900 0.008 0.000 1.154 89 G CA 2.302 47.398 45.100 -0.006 0.000 0.767 89 G HN -0.059 8.218 8.290 -0.021 0.000 0.552 90 L N 1.097 122.327 121.223 0.012 0.000 2.056 90 L HA -0.153 4.190 4.340 0.004 0.000 0.207 90 L C 1.429 178.287 176.870 -0.020 0.000 1.078 90 L CA 2.273 57.112 54.840 -0.001 0.000 0.749 90 L CB -0.505 41.554 42.059 0.000 0.000 0.901 90 L HN -0.553 7.755 8.230 0.013 -0.070 0.433 91 G N -1.934 106.860 108.800 -0.010 0.000 2.418 91 G HA2 -0.308 3.785 3.960 0.001 0.000 0.217 91 G HA3 -0.308 3.641 3.960 -0.018 0.000 0.217 91 G C 1.422 176.325 174.900 0.005 0.000 1.158 91 G CA 2.325 47.421 45.100 -0.006 0.000 0.771 91 G HN -0.494 8.076 8.290 -0.004 -0.282 0.545 92 V N 2.470 122.395 119.914 0.018 0.000 2.453 92 V HA -0.255 3.889 4.120 0.040 0.000 0.247 92 V C 1.774 177.883 176.094 0.025 0.000 1.048 92 V CA 2.520 64.841 62.300 0.035 0.000 1.049 92 V CB -0.709 31.148 31.823 0.058 0.000 0.672 92 V HN -0.233 7.966 8.190 0.015 0.000 0.457 93 L N 0.855 122.086 121.223 0.013 0.000 2.042 93 L HA -0.365 3.985 4.340 0.017 0.000 0.210 93 L C 1.240 178.108 176.870 -0.005 0.000 1.076 93 L CA 3.453 58.297 54.840 0.008 0.000 0.749 93 L CB -0.626 41.436 42.059 0.006 0.000 0.893 93 L HN -0.291 7.945 8.230 0.010 0.000 0.432 94 K N -1.652 118.736 120.400 -0.020 0.000 2.063 94 K HA -0.442 3.855 4.320 -0.039 0.000 0.208 94 K C 2.272 178.865 176.600 -0.011 0.000 1.048 94 K CA 3.665 59.934 56.287 -0.030 0.000 0.928 94 K CB -0.365 32.109 32.500 -0.044 0.000 0.713 94 K HN 0.118 8.355 8.250 -0.023 0.000 0.442 95 A N -1.607 121.214 122.820 0.002 0.000 1.972 95 A HA -0.177 4.146 4.320 0.006 0.000 0.219 95 A C 1.938 179.532 177.584 0.015 0.000 1.169 95 A CA 2.786 54.830 52.037 0.011 0.000 0.635 95 A CB -0.947 18.066 19.000 0.021 0.000 0.810 95 A HN -0.380 7.696 8.150 0.004 0.076 0.446 96 A N -0.918 121.913 122.820 0.020 0.000 1.897 96 A HA -0.190 4.148 4.320 0.030 0.000 0.215 96 A C 2.165 179.758 177.584 0.016 0.000 1.181 96 A CA 2.964 55.016 52.037 0.025 0.000 0.620 96 A CB -0.654 18.365 19.000 0.032 0.000 0.821 96 A HN -0.286 7.765 8.150 0.019 0.110 0.443 97 V N -0.848 119.071 119.914 0.008 0.000 2.343 97 V HA -0.462 3.662 4.120 0.007 0.000 0.247 97 V C 1.874 177.969 176.094 0.002 0.000 1.051 97 V CA 2.581 64.883 62.300 0.003 0.000 1.036 97 V CB -1.173 30.647 31.823 -0.005 0.000 0.654 97 V HN -0.252 7.941 8.190 0.005 0.000 0.451 98 A N -0.576 122.244 122.820 -0.000 0.000 1.883 98 A HA -0.363 3.956 4.320 -0.003 0.000 0.217 98 A C 1.707 179.293 177.584 0.003 0.000 1.186 98 A CA 3.467 55.503 52.037 -0.001 0.000 0.624 98 A CB -0.988 18.011 19.000 -0.002 0.000 0.822 98 A HN -0.093 8.056 8.150 -0.002 0.000 0.444 99 A N -2.103 120.722 122.820 0.008 0.000 1.978 99 A HA -0.318 4.007 4.320 0.008 0.000 0.220 99 A C 2.271 179.859 177.584 0.007 0.000 1.170 99 A CA 2.865 54.907 52.037 0.010 0.000 0.636 99 A CB -0.602 18.408 19.000 0.016 0.000 0.810 99 A HN -0.196 7.960 8.150 0.010 0.000 0.448 100 I N -1.949 118.626 120.570 0.007 0.000 2.252 100 I HA -0.592 3.580 4.170 0.004 0.000 0.245 100 I C 2.015 178.133 176.117 0.002 0.000 1.102 100 I CA 3.865 65.168 61.300 0.005 0.000 1.385 100 I CB -0.134 37.869 38.000 0.006 0.000 1.064 100 I HN -0.520 7.589 8.210 0.009 0.107 0.414 101 K N -0.386 120.015 120.400 0.002 0.000 2.001 101 K HA -0.385 3.935 4.320 0.001 0.000 0.208 101 K C 2.083 178.683 176.600 -0.000 0.000 1.048 101 K CA 3.440 59.728 56.287 0.000 0.000 0.932 101 K CB -0.153 32.346 32.500 -0.001 0.000 0.715 101 K HN -0.198 8.053 8.250 0.002 0.000 0.437 102 K N -1.717 118.683 120.400 0.000 0.000 2.360 102 K HA -0.249 4.071 4.320 -0.001 0.000 0.201 102 K C 1.281 177.881 176.600 -0.000 0.000 1.046 102 K CA 2.475 58.762 56.287 0.000 0.000 0.940 102 K CB -0.047 32.453 32.500 0.001 0.000 0.748 102 K HN -0.023 8.228 8.250 0.001 0.000 0.465 103 A N -2.095 120.725 122.820 -0.000 0.000 1.943 103 A HA -0.083 4.236 4.320 -0.002 0.000 0.213 103 A C 0.931 178.513 177.584 -0.003 0.000 1.181 103 A CA 1.341 53.377 52.037 -0.001 0.000 0.653 103 A CB 0.263 19.262 19.000 -0.001 0.000 0.833 103 A HN -0.445 7.528 8.150 0.001 0.178 0.451 104 A N -3.567 119.251 122.820 -0.002 0.000 2.238 104 A HA 0.054 4.372 4.320 -0.004 0.000 0.208 104 A C -0.985 176.597 177.584 -0.002 0.000 1.177 104 A CA 0.369 52.404 52.037 -0.003 0.000 0.804 104 A CB 0.337 19.336 19.000 -0.002 0.000 0.823 104 A HN -0.293 7.763 8.150 -0.001 0.093 0.482 105 A N 0.000 122.819 122.820 -0.002 0.000 2.254 105 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 105 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 105 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 105 A HN 0.000 8.056 8.150 -0.002 0.092 0.486