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 1k0x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGPMPKLADR KLcADQEcSH PISMAVALQD YMAPDcRFLT IHRGQVVYVF DATA SEQUENCE SKLKGRGRLF WGGSVQGDYY GDLAARLGYF PSSIVREDQT LKPGKVDVKT DATA SEQUENCE DKWDFYcQ 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 4.503 4.480 0.039 0.000 0.227 1 M C 0.000 176.335 176.300 0.059 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 G N 3.896 112.743 108.800 0.078 0.000 2.392 2 G HA2 -0.130 3.909 3.960 0.131 0.000 0.677 2 G HA3 -0.130 3.892 3.960 0.102 0.000 0.677 2 G C -3.647 171.375 174.900 0.203 0.000 1.334 2 G CA -0.564 44.610 45.100 0.125 0.000 0.961 2 G HN -0.100 8.227 8.290 0.061 0.000 0.616 3 P HA 0.250 4.863 4.420 0.321 0.000 0.293 3 P C -0.934 176.446 177.300 0.133 0.000 1.313 3 P CA -0.496 62.743 63.100 0.231 0.000 0.787 3 P CB 0.412 32.186 31.700 0.123 0.000 0.910 4 M N 4.843 124.536 119.600 0.155 0.000 2.724 4 M HA 0.412 4.937 4.480 0.074 0.000 0.310 4 M C -2.243 174.100 176.300 0.071 0.000 1.217 4 M CA -2.619 52.748 55.300 0.113 0.000 0.894 4 M CB 1.126 33.820 32.600 0.157 0.000 1.719 4 M HN 0.147 8.566 8.290 0.216 0.000 0.479 5 P HA 0.012 4.387 4.420 -0.076 0.000 0.267 5 P C -1.062 176.174 177.300 -0.108 0.000 1.209 5 P CA -0.123 62.944 63.100 -0.055 0.000 0.763 5 P CB -0.127 31.538 31.700 -0.058 0.000 0.816 6 K N 2.979 123.229 120.400 -0.250 0.000 2.524 6 K HA -0.204 3.701 4.320 -0.691 0.000 0.279 6 K C 0.828 177.144 176.600 -0.472 0.000 0.993 6 K CA 0.042 55.970 56.287 -0.598 0.000 1.030 6 K CB 0.399 32.403 32.500 -0.828 0.000 0.891 6 K HN -0.006 8.108 8.250 -0.226 0.000 0.488 7 L N 0.070 121.011 121.223 -0.471 0.000 2.141 7 L HA -0.227 3.887 4.340 -0.376 0.000 0.209 7 L C 0.358 177.021 176.870 -0.345 0.000 1.094 7 L CA 1.744 56.354 54.840 -0.384 0.000 0.763 7 L CB -0.768 41.046 42.059 -0.408 0.000 0.908 7 L HN 0.220 8.143 8.230 -0.512 0.000 0.437 8 A N -6.405 116.185 122.820 -0.383 0.000 2.529 8 A HA 0.044 4.246 4.320 -0.197 0.000 0.296 8 A C -2.198 175.221 177.584 -0.275 0.000 1.205 8 A CA -0.722 51.170 52.037 -0.240 0.000 0.671 8 A CB 1.903 20.838 19.000 -0.108 0.000 1.301 8 A HN -0.756 7.002 8.150 -0.617 0.022 0.450 9 D N -2.872 117.441 120.400 -0.146 0.000 2.716 9 D HA 0.307 4.847 4.640 -0.167 0.000 0.273 9 D C -0.234 176.043 176.300 -0.038 0.000 1.024 9 D CA 1.602 55.534 54.000 -0.113 0.000 0.944 9 D CB 3.387 44.136 40.800 -0.084 0.000 1.186 9 D HN 0.045 8.356 8.370 -0.098 0.000 0.485 10 R N -2.645 117.849 120.500 -0.010 0.000 2.854 10 R HA 0.468 4.831 4.340 0.039 0.000 0.271 10 R C -1.988 174.338 176.300 0.043 0.000 0.994 10 R CA -1.066 55.048 56.100 0.024 0.000 0.945 10 R CB 4.294 34.605 30.300 0.017 0.000 1.194 10 R HN -0.416 7.841 8.270 -0.021 0.000 0.476 11 K N -1.671 118.764 120.400 0.058 0.000 2.372 11 K HA 0.831 5.316 4.320 0.062 -0.129 0.251 11 K C -2.104 174.521 176.600 0.041 0.000 1.055 11 K CA -2.334 53.990 56.287 0.061 0.000 0.879 11 K CB 4.026 36.579 32.500 0.088 0.000 1.384 11 K HN 0.350 8.635 8.250 0.058 0.000 0.465 12 L N -1.550 119.687 121.223 0.023 0.000 2.365 12 L HA 0.696 5.224 4.340 0.013 -0.180 0.273 12 L C -1.212 175.654 176.870 -0.006 0.000 1.000 12 L CA -1.712 53.130 54.840 0.003 0.000 0.819 12 L CB 3.252 45.300 42.059 -0.017 0.000 1.284 12 L HN -0.273 7.968 8.230 0.019 0.000 0.418 13 c N -1.340 117.262 118.600 0.005 0.000 3.285 13 c HA 0.592 5.164 4.570 0.004 0.000 0.320 13 c C -0.209 173.885 174.090 0.007 0.000 1.411 13 c CA -0.947 55.391 56.329 0.015 0.000 1.429 13 c CB 4.287 46.827 42.510 0.049 0.000 1.812 13 c HN 0.365 8.600 8.230 0.007 0.000 0.454 14 A N -0.154 122.679 122.820 0.023 0.000 1.970 14 A HA 0.129 4.703 4.320 0.015 -0.245 0.216 14 A C -0.721 176.880 177.584 0.028 0.000 1.170 14 A CA 1.821 53.880 52.037 0.037 0.000 0.645 14 A CB 0.833 19.888 19.000 0.091 0.000 0.816 14 A HN 0.709 8.882 8.150 0.038 0.000 0.447 15 D N -4.655 115.749 120.400 0.008 0.000 2.559 15 D HA 0.206 4.831 4.640 -0.025 0.000 0.250 15 D C 0.051 176.343 176.300 -0.013 0.000 1.135 15 D CA -0.944 53.036 54.000 -0.033 0.000 0.955 15 D CB 2.583 43.307 40.800 -0.128 0.000 1.442 15 D HN -0.684 7.702 8.370 0.027 0.000 0.471 16 Q N -0.609 119.180 119.800 -0.019 0.000 2.437 16 Q HA -0.206 4.139 4.340 0.008 0.000 0.210 16 Q C 0.001 176.002 176.000 0.002 0.000 0.972 16 Q CA 2.400 58.201 55.803 -0.003 0.000 0.903 16 Q CB 0.026 28.761 28.738 -0.006 0.000 0.967 16 Q HN 0.446 8.697 8.270 -0.031 0.000 0.486 17 E N -2.743 117.450 120.200 -0.012 0.000 2.400 17 E HA 0.003 4.354 4.350 0.003 0.000 0.195 17 E C -1.017 175.604 176.600 0.034 0.000 1.012 17 E CA -0.096 56.303 56.400 -0.002 0.000 0.875 17 E CB -0.334 29.348 29.700 -0.030 0.000 0.859 17 E HN 0.033 8.308 8.360 -0.035 0.064 0.498 18 c N -3.203 115.429 118.600 0.054 0.000 4.331 18 c HA -0.198 4.447 4.570 0.125 0.000 0.293 18 c C -0.138 174.084 174.090 0.219 0.000 1.436 18 c CA 0.351 56.755 56.329 0.124 0.000 1.993 18 c CB -2.688 39.889 42.510 0.112 0.000 1.266 18 c HN -0.383 7.707 8.230 0.027 0.156 0.795 19 S N -3.201 112.605 115.700 0.177 0.000 2.548 19 S HA -0.122 4.518 4.470 0.284 0.000 0.215 19 S C -0.558 174.303 174.600 0.434 0.000 0.976 19 S CA 0.595 58.950 58.200 0.258 0.000 0.908 19 S CB 0.216 63.481 63.200 0.110 0.000 0.781 19 S HN -0.003 8.319 8.310 0.078 0.034 0.519 20 H N 1.610 120.766 119.070 0.145 0.000 2.502 20 H HA 0.409 4.958 4.556 -0.013 0.000 0.338 20 H C -2.426 172.704 175.328 -0.330 0.000 1.155 20 H CA -3.315 52.712 56.048 -0.034 0.000 1.237 20 H CB 1.617 31.358 29.762 -0.035 0.000 1.534 20 H HN -0.524 7.857 8.280 0.259 0.054 0.523 21 P HA 0.262 4.149 4.420 -1.072 -0.111 0.297 21 P C -1.363 175.744 177.300 -0.321 0.000 1.331 21 P CA -0.511 62.175 63.100 -0.690 0.000 0.803 21 P CB 0.463 31.846 31.700 -0.528 0.000 0.929 22 I N 3.221 123.634 120.570 -0.263 0.000 2.090 22 I HA -0.196 4.042 4.170 -0.142 -0.153 0.236 22 I C 0.526 176.526 176.117 -0.195 0.000 1.064 22 I CA 2.958 64.146 61.300 -0.188 0.000 1.324 22 I CB 0.904 38.789 38.000 -0.191 0.000 1.044 22 I HN 0.036 8.071 8.210 -0.290 0.000 0.399 23 S N -5.062 110.504 115.700 -0.223 0.000 2.546 23 S HA 0.317 4.725 4.470 -0.202 -0.060 0.274 23 S C -2.063 172.379 174.600 -0.263 0.000 1.121 23 S CA -1.011 57.060 58.200 -0.214 0.000 0.887 23 S CB 3.121 66.213 63.200 -0.180 0.000 1.094 23 S HN -0.814 7.355 8.310 -0.235 0.000 0.474 24 M N 4.251 123.653 119.600 -0.331 0.000 2.120 24 M HA 0.118 4.193 4.480 -0.675 0.000 0.354 24 M C -2.699 173.448 176.300 -0.255 0.000 1.287 24 M CA -1.132 53.872 55.300 -0.493 0.000 1.103 24 M CB 1.432 33.663 32.600 -0.615 0.000 1.623 24 M HN 0.428 8.553 8.290 -0.274 0.000 0.471 25 A N 6.485 129.196 122.820 -0.181 0.000 2.380 25 A HA 0.704 5.110 4.320 -0.048 -0.115 0.315 25 A C -2.367 175.183 177.584 -0.056 0.000 1.101 25 A CA -2.076 49.927 52.037 -0.057 0.000 0.771 25 A CB 3.593 22.628 19.000 0.059 0.000 1.287 25 A HN 0.350 8.372 8.150 -0.215 0.000 0.436 26 V N 0.511 120.408 119.914 -0.027 0.000 2.532 26 V HA 0.297 4.403 4.120 -0.024 0.000 0.295 26 V C -1.013 175.071 176.094 -0.017 0.000 1.041 26 V CA -1.462 60.825 62.300 -0.020 0.000 0.926 26 V CB 2.736 34.553 31.823 -0.011 0.000 0.992 26 V HN -0.245 7.939 8.190 -0.010 0.000 0.457 27 A N 4.890 127.698 122.820 -0.021 0.000 2.366 27 A HA 0.355 4.808 4.320 -0.038 -0.157 0.272 27 A C -1.160 176.425 177.584 0.002 0.000 1.135 27 A CA -0.549 51.474 52.037 -0.022 0.000 0.804 27 A CB 1.129 20.115 19.000 -0.024 0.000 1.064 27 A HN 0.092 8.233 8.150 -0.015 0.000 0.499 28 L N 0.390 121.614 121.223 0.002 0.000 2.556 28 L HA 0.069 4.417 4.340 0.013 0.000 0.226 28 L C -1.192 175.692 176.870 0.023 0.000 1.089 28 L CA 0.354 55.200 54.840 0.010 0.000 0.864 28 L CB 0.787 42.847 42.059 0.003 0.000 1.067 28 L HN 0.065 8.289 8.230 -0.009 0.000 0.477 29 Q N -4.398 115.420 119.800 0.031 0.000 2.814 29 Q HA 0.151 4.525 4.340 0.056 0.000 0.322 29 Q C -1.843 174.209 176.000 0.087 0.000 0.888 29 Q CA -1.661 54.175 55.803 0.055 0.000 0.768 29 Q CB 2.321 31.088 28.738 0.050 0.000 1.443 29 Q HN -0.825 7.457 8.270 0.021 0.000 0.497 30 D N -0.668 119.800 120.400 0.113 0.000 2.283 30 D HA 0.470 5.360 4.640 0.143 -0.165 0.248 30 D C -0.880 175.533 176.300 0.188 0.000 1.072 30 D CA 0.607 54.693 54.000 0.143 0.000 0.929 30 D CB 1.261 42.155 40.800 0.156 0.000 1.182 30 D HN 0.195 8.624 8.370 0.099 0.000 0.433 31 Y N 1.769 122.057 120.300 -0.019 0.000 2.442 31 Y HA 0.144 4.707 4.550 0.020 0.000 0.330 31 Y C -1.908 173.976 175.900 -0.027 0.000 1.100 31 Y CA -0.419 57.681 58.100 -0.001 0.000 1.034 31 Y CB 3.815 42.292 38.460 0.029 0.000 1.285 31 Y HN 0.162 8.490 8.280 0.080 0.000 0.440 32 M N 6.627 125.912 119.600 -0.524 0.000 2.268 32 M HA 0.372 4.725 4.480 -0.211 0.000 0.344 32 M C -1.085 174.950 176.300 -0.442 0.000 1.106 32 M CA -1.456 53.630 55.300 -0.358 0.000 1.010 32 M CB 1.756 34.215 32.600 -0.236 0.000 1.649 32 M HN 0.344 8.172 8.290 -0.770 0.000 0.443 33 A N 5.088 127.818 122.820 -0.150 0.000 2.310 33 A HA 0.260 4.620 4.320 0.067 0.000 0.300 33 A C -1.794 175.745 177.584 -0.074 0.000 1.269 33 A CA -1.792 50.245 52.037 0.000 0.000 0.909 33 A CB -0.465 18.623 19.000 0.147 0.000 1.144 33 A HN 0.048 8.143 8.150 -0.092 0.000 0.540 34 P HA 0.031 4.367 4.420 -0.140 0.000 0.214 34 P C -0.816 176.410 177.300 -0.123 0.000 1.167 34 P CA 0.149 63.131 63.100 -0.197 0.000 0.882 34 P CB 0.691 32.203 31.700 -0.312 0.000 0.777 35 D N -1.932 118.372 120.400 -0.160 0.000 2.388 35 D HA 0.037 4.686 4.640 0.015 0.000 0.254 35 D C 1.399 177.801 176.300 0.171 0.000 1.111 35 D CA -0.927 53.091 54.000 0.031 0.000 0.993 35 D CB 1.652 42.504 40.800 0.088 0.000 1.118 35 D HN -0.648 7.467 8.370 -0.426 0.000 0.502 36 c N 1.892 120.581 118.600 0.150 0.000 2.413 36 c HA -0.282 4.338 4.570 0.084 0.000 0.276 36 c C 1.047 175.220 174.090 0.138 0.000 1.248 36 c CA 1.587 57.985 56.329 0.115 0.000 1.742 36 c CB -0.757 41.795 42.510 0.069 0.000 2.017 36 c HN 0.716 9.109 8.230 0.126 -0.087 0.481 37 R N -2.719 117.915 120.500 0.224 0.000 2.323 37 R HA -0.069 4.229 4.340 -0.069 0.000 0.198 37 R C -0.346 176.019 176.300 0.109 0.000 0.988 37 R CA 0.788 56.949 56.100 0.101 0.000 1.041 37 R CB -0.639 29.751 30.300 0.150 0.000 0.926 37 R HN -0.656 8.065 8.270 0.298 -0.273 0.476 38 F N -0.723 119.294 119.950 0.113 0.000 2.440 38 F HA 0.274 5.088 4.527 0.265 -0.128 0.328 38 F C -0.086 175.801 175.800 0.145 0.000 1.070 38 F CA -0.211 57.910 58.000 0.201 0.000 1.011 38 F CB 2.222 41.377 39.000 0.259 0.000 1.226 38 F HN -0.737 7.692 8.300 0.531 0.190 0.491 39 L N 0.661 122.110 121.223 0.376 0.000 2.346 39 L HA 0.317 4.753 4.340 0.161 0.000 0.274 39 L C -0.808 176.236 176.870 0.290 0.000 1.007 39 L CA -1.275 53.714 54.840 0.249 0.000 0.818 39 L CB 3.530 45.707 42.059 0.197 0.000 1.284 39 L HN 0.048 8.558 8.230 0.467 0.000 0.424 40 T N 4.744 119.378 114.554 0.132 0.000 2.749 40 T HA 0.036 4.573 4.350 0.103 -0.125 0.295 40 T C -1.086 173.596 174.700 -0.030 0.000 0.936 40 T CA 0.729 62.854 62.100 0.042 0.000 1.060 40 T CB 0.335 69.170 68.868 -0.055 0.000 0.904 40 T HN 0.130 8.420 8.240 0.084 0.000 0.500 41 I N 7.613 128.175 120.570 -0.014 0.000 2.447 41 I HA 0.168 4.290 4.170 -0.081 0.000 0.287 41 I C -1.538 174.524 176.117 -0.091 0.000 1.023 41 I CA -1.163 60.101 61.300 -0.059 0.000 1.083 41 I CB 3.237 41.214 38.000 -0.039 0.000 1.245 41 I HN -0.022 8.251 8.210 0.105 0.000 0.434 42 H N 6.131 125.234 119.070 0.055 0.000 2.508 42 H HA 0.266 4.987 4.556 0.059 -0.129 0.358 42 H C 0.145 175.493 175.328 0.033 0.000 1.212 42 H CA -0.248 55.829 56.048 0.048 0.000 1.356 42 H CB 1.622 31.409 29.762 0.041 0.000 1.525 42 H HN 0.400 8.919 8.280 0.018 -0.228 0.578 43 R N 1.657 122.267 120.500 0.184 0.000 2.446 43 R HA -0.570 3.917 4.340 0.075 -0.102 0.314 43 R C 0.641 176.986 176.300 0.075 0.000 1.003 43 R CA 1.697 57.855 56.100 0.097 0.000 1.018 43 R CB -0.712 29.635 30.300 0.077 0.000 0.945 43 R HN -0.166 8.517 8.270 0.228 -0.276 0.419 44 G N 5.761 114.592 108.800 0.052 0.000 2.179 44 G HA2 -0.418 3.621 3.960 0.029 0.000 0.220 44 G HA3 -0.418 3.567 3.960 0.042 0.000 0.220 44 G C -0.336 174.591 174.900 0.045 0.000 0.990 44 G CA -0.530 44.594 45.100 0.041 0.000 0.646 44 G HN 0.103 8.310 8.290 0.042 0.107 0.517 45 Q N 0.882 120.713 119.800 0.051 0.000 2.354 45 Q HA -0.055 4.322 4.340 0.063 0.000 0.244 45 Q C -0.785 175.231 176.000 0.028 0.000 0.969 45 Q CA 0.279 56.111 55.803 0.049 0.000 0.885 45 Q CB 1.285 30.052 28.738 0.049 0.000 1.241 45 Q HN -0.658 7.597 8.270 0.058 0.049 0.461 46 V N 3.283 123.230 119.914 0.055 0.000 2.385 46 V HA -0.052 4.095 4.120 0.045 0.000 0.269 46 V C -1.370 174.789 176.094 0.108 0.000 1.043 46 V CA 0.400 62.751 62.300 0.085 0.000 0.906 46 V CB 0.016 31.932 31.823 0.155 0.000 0.995 46 V HN 0.408 8.639 8.190 0.068 0.000 0.467 47 V N 7.710 127.654 119.914 0.051 0.000 2.444 47 V HA 0.270 4.458 4.120 0.114 0.000 0.294 47 V C -1.453 174.725 176.094 0.139 0.000 1.022 47 V CA -0.944 61.378 62.300 0.036 0.000 0.850 47 V CB 2.438 34.092 31.823 -0.282 0.000 0.992 47 V HN 0.160 8.347 8.190 -0.005 0.000 0.426 48 Y N 7.020 127.363 120.300 0.073 0.000 2.327 48 Y HA 0.115 4.680 4.550 0.026 0.000 0.336 48 Y C -0.352 175.700 175.900 0.254 0.000 1.035 48 Y CA -1.233 56.930 58.100 0.105 0.000 1.165 48 Y CB 0.915 39.439 38.460 0.107 0.000 1.181 48 Y HN 0.263 8.847 8.280 0.505 0.000 0.494 49 V N 2.903 122.952 119.914 0.225 0.000 2.432 49 V HA -0.161 4.390 4.120 0.532 -0.111 0.271 49 V C -0.782 175.354 176.094 0.070 0.000 1.046 49 V CA 0.674 63.122 62.300 0.247 0.000 0.945 49 V CB 0.028 31.850 31.823 -0.003 0.000 0.992 49 V HN 0.103 8.313 8.190 0.034 0.000 0.471 50 F N 6.345 126.335 119.950 0.067 0.000 2.559 50 F HA 0.243 4.799 4.527 0.049 0.000 0.286 50 F C -0.543 175.248 175.800 -0.016 0.000 1.108 50 F CA 0.671 58.694 58.000 0.038 0.000 1.436 50 F CB 2.778 41.812 39.000 0.057 0.000 1.130 50 F HN 0.149 8.763 8.300 0.523 0.000 0.584 51 S N -3.351 112.427 115.700 0.129 0.000 2.541 51 S HA 0.724 5.433 4.470 0.000 -0.240 0.271 51 S C -1.553 173.001 174.600 -0.077 0.000 1.133 51 S CA -1.318 56.902 58.200 0.034 0.000 0.876 51 S CB 3.163 66.428 63.200 0.109 0.000 1.105 51 S HN -0.496 7.907 8.310 0.156 0.000 0.470 52 K N 2.577 122.907 120.400 -0.117 0.000 2.394 52 K HA 0.351 4.604 4.320 -0.111 0.000 0.260 52 K C -0.713 175.945 176.600 0.096 0.000 0.967 52 K CA -1.229 54.984 56.287 -0.123 0.000 0.855 52 K CB 1.971 34.259 32.500 -0.352 0.000 1.101 52 K HN -0.053 8.151 8.250 -0.076 0.000 0.433 53 L N 4.971 126.316 121.223 0.203 0.000 2.397 53 L HA 0.116 4.639 4.340 0.101 -0.122 0.271 53 L C -0.125 176.836 176.870 0.152 0.000 1.148 53 L CA 0.157 55.083 54.840 0.144 0.000 0.825 53 L CB 0.302 42.424 42.059 0.104 0.000 1.117 53 L HN -0.034 8.376 8.230 0.299 0.000 0.456 54 K N 1.183 121.635 120.400 0.087 0.000 2.372 54 K HA 0.197 4.574 4.320 0.095 0.000 0.251 54 K C -0.365 176.251 176.600 0.027 0.000 1.055 54 K CA -1.175 55.155 56.287 0.072 0.000 0.879 54 K CB 3.337 35.877 32.500 0.067 0.000 1.384 54 K HN -0.233 8.054 8.250 0.061 0.000 0.465 55 G N 0.425 109.238 108.800 0.021 0.000 3.594 55 G HA2 -0.353 3.607 3.960 0.001 0.000 0.285 55 G HA3 -0.353 3.597 3.960 -0.016 0.000 0.285 55 G C 1.009 175.899 174.900 -0.015 0.000 1.551 55 G CA 0.860 45.958 45.100 -0.003 0.000 1.061 55 G HN 0.224 8.535 8.290 0.034 0.000 0.624 56 R N 3.868 124.341 120.500 -0.045 0.000 2.193 56 R HA 0.010 4.321 4.340 -0.048 0.000 0.213 56 R C 0.125 176.386 176.300 -0.066 0.000 1.055 56 R CA 0.024 56.084 56.100 -0.065 0.000 0.995 56 R CB 0.514 30.749 30.300 -0.108 0.000 0.893 56 R HN -0.023 8.212 8.270 -0.058 0.000 0.459 57 G N -0.902 107.870 108.800 -0.047 0.000 4.370 57 G HA2 0.362 4.346 3.960 0.040 0.000 0.295 57 G HA3 0.362 4.342 3.960 -0.111 -0.087 0.295 57 G C -0.314 174.656 174.900 0.115 0.000 1.312 57 G CA -0.307 44.794 45.100 0.002 0.000 0.845 57 G HN -0.661 7.571 8.290 -0.038 0.036 0.531 58 R N 1.574 122.134 120.500 0.101 0.000 2.316 58 R HA -0.138 4.543 4.340 0.141 -0.257 0.202 58 R C -0.232 176.123 176.300 0.091 0.000 1.029 58 R CA 1.537 57.705 56.100 0.113 0.000 1.018 58 R CB -0.363 29.986 30.300 0.080 0.000 0.888 58 R HN -0.001 8.312 8.270 0.072 0.000 0.471 59 L N -3.339 117.939 121.223 0.093 0.000 2.585 59 L HA 0.126 4.334 4.340 -0.221 0.000 0.226 59 L C -1.060 175.666 176.870 -0.241 0.000 1.113 59 L CA 0.444 55.227 54.840 -0.095 0.000 0.876 59 L CB -0.050 41.974 42.059 -0.058 0.000 1.072 59 L HN -0.459 7.811 8.230 0.189 0.073 0.468 60 F N -1.301 118.553 119.950 -0.159 0.000 2.420 60 F HA 0.114 4.514 4.527 -0.211 0.000 0.342 60 F C -1.120 174.681 175.800 0.003 0.000 1.113 60 F CA 0.095 58.008 58.000 -0.146 0.000 1.059 60 F CB 1.778 40.711 39.000 -0.112 0.000 1.128 60 F HN -0.727 7.614 8.300 0.354 0.171 0.475 61 W N 1.430 122.614 121.300 -0.193 0.000 3.075 61 W HA 0.269 4.830 4.660 -0.166 0.000 0.334 61 W C -0.987 175.206 176.519 -0.543 0.000 1.288 61 W CA -2.317 54.825 57.345 -0.338 0.000 1.095 61 W CB 4.074 33.303 29.460 -0.384 0.000 1.564 61 W HN 0.418 8.512 8.180 -0.142 0.000 0.629 62 G N -4.048 104.560 108.800 -0.320 0.000 2.673 62 G HA2 0.617 4.356 3.960 -0.485 0.000 0.292 62 G HA3 0.617 4.690 3.960 0.188 0.000 0.292 62 G C -2.383 172.511 174.900 -0.010 0.000 1.450 62 G CA -0.381 44.586 45.100 -0.222 0.000 0.837 62 G HN 0.134 8.307 8.290 -0.194 0.000 0.505 63 G N -0.998 107.920 108.800 0.196 0.000 2.404 63 G HA2 0.198 4.334 3.960 0.293 0.000 0.253 63 G HA3 0.198 4.741 3.960 0.687 -0.170 0.253 63 G C -3.175 171.856 174.900 0.218 0.000 1.253 63 G CA 0.827 46.169 45.100 0.402 0.000 0.917 63 G HN 0.208 8.543 8.290 0.075 0.000 0.480 64 S N -1.064 114.789 115.700 0.255 0.000 2.599 64 S HA 0.439 4.891 4.470 -0.030 0.000 0.294 64 S C -1.840 172.823 174.600 0.106 0.000 1.094 64 S CA -2.129 56.094 58.200 0.038 0.000 0.931 64 S CB 1.780 64.871 63.200 -0.182 0.000 1.093 64 S HN -0.040 8.622 8.310 0.587 0.000 0.488 65 V N 2.390 122.281 119.914 -0.037 0.000 2.384 65 V HA 0.175 4.308 4.120 0.021 0.000 0.287 65 V C -1.332 174.686 176.094 -0.127 0.000 1.020 65 V CA -0.562 61.707 62.300 -0.051 0.000 0.850 65 V CB 1.333 33.105 31.823 -0.084 0.000 0.987 65 V HN 0.231 8.356 8.190 -0.108 0.000 0.436 66 Q N 7.861 127.647 119.800 -0.023 0.000 2.256 66 Q HA 0.084 4.345 4.340 -0.132 0.000 0.254 66 Q C -0.590 175.446 176.000 0.060 0.000 0.916 66 Q CA -0.488 55.307 55.803 -0.012 0.000 0.932 66 Q CB 1.775 30.522 28.738 0.015 0.000 1.207 66 Q HN 0.025 8.348 8.270 0.089 0.000 0.426 67 G N 5.214 114.090 108.800 0.126 0.000 3.898 67 G HA2 -0.179 3.892 3.960 0.184 0.000 0.196 67 G HA3 -0.179 3.840 3.960 0.099 0.000 0.196 67 G C -1.489 173.509 174.900 0.162 0.000 1.322 67 G CA -0.183 45.007 45.100 0.149 0.000 0.942 67 G HN 0.425 8.852 8.290 0.228 0.000 0.400 68 D N 2.911 123.304 120.400 -0.011 0.000 2.349 68 D HA 0.437 5.140 4.640 0.106 0.000 0.232 68 D C -1.320 174.715 176.300 -0.441 0.000 1.071 68 D CA -0.394 53.561 54.000 -0.076 0.000 0.832 68 D CB 0.320 41.112 40.800 -0.014 0.000 1.086 68 D HN -0.072 8.233 8.370 -0.109 0.000 0.504 69 Y N 2.459 122.496 120.300 -0.439 0.000 3.059 69 Y HA 0.082 4.370 4.550 -0.435 0.000 0.212 69 Y C -0.220 175.279 175.900 -0.668 0.000 0.947 69 Y CA 0.717 58.547 58.100 -0.451 0.000 1.571 69 Y CB 2.576 40.925 38.460 -0.187 0.000 1.432 69 Y HN 0.181 8.477 8.280 0.027 0.000 0.450 70 Y N -3.564 116.845 120.300 0.183 0.000 3.086 70 Y HA -0.411 4.186 4.550 0.078 0.000 0.214 70 Y C -0.178 175.764 175.900 0.069 0.000 1.174 70 Y CA -0.443 57.712 58.100 0.092 0.000 1.167 70 Y CB -2.235 36.263 38.460 0.063 0.000 1.285 70 Y HN 0.047 8.433 8.280 0.176 0.000 0.562 71 G N -0.126 108.744 108.800 0.117 0.000 2.169 71 G HA2 -0.175 3.835 3.960 0.083 0.000 0.173 71 G HA3 -0.175 3.850 3.960 0.109 0.000 0.173 71 G C -1.173 173.751 174.900 0.039 0.000 2.429 71 G CA 0.061 45.212 45.100 0.085 0.000 1.467 71 G HN -0.181 8.158 8.290 0.105 0.014 0.454 72 D N 0.556 120.946 120.400 -0.015 0.000 2.979 72 D HA 0.124 4.766 4.640 0.004 0.000 0.184 72 D C 1.356 177.572 176.300 -0.141 0.000 1.417 72 D CA -0.165 53.811 54.000 -0.039 0.000 1.527 72 D CB 1.003 41.782 40.800 -0.034 0.000 1.199 72 D HN -0.251 8.095 8.370 -0.040 0.000 0.198 73 L N -0.548 120.569 121.223 -0.177 0.000 3.572 73 L HA -0.404 3.825 4.340 -0.185 0.000 0.053 73 L C -0.713 176.002 176.870 -0.259 0.000 4.349 73 L CA 1.488 56.175 54.840 -0.254 0.000 0.629 73 L CB -0.906 40.897 42.059 -0.427 0.000 3.504 73 L HN -0.148 8.011 8.230 -0.118 0.000 0.812 74 A N -0.041 122.566 122.820 -0.356 0.000 2.981 74 A HA -0.014 4.136 4.320 -0.282 0.000 0.280 74 A C -1.374 176.101 177.584 -0.182 0.000 1.743 74 A CA 0.631 52.486 52.037 -0.303 0.000 1.430 74 A CB -1.137 17.616 19.000 -0.411 0.000 1.085 74 A HN -0.201 7.627 8.150 -0.493 0.026 0.597 75 A N 2.366 125.081 122.820 -0.175 0.000 2.590 75 A HA 0.115 4.351 4.320 -0.140 0.000 0.153 75 A C 0.327 177.823 177.584 -0.147 0.000 1.705 75 A CA 1.050 53.004 52.037 -0.137 0.000 1.228 75 A CB 1.135 20.083 19.000 -0.087 0.000 1.463 75 A HN 0.012 8.013 8.150 -0.191 0.035 0.425 76 R N -1.044 119.361 120.500 -0.159 0.000 2.404 76 R HA 0.215 4.474 4.340 -0.136 0.000 0.237 76 R C 0.453 176.630 176.300 -0.205 0.000 0.907 76 R CA 0.166 56.174 56.100 -0.152 0.000 1.063 76 R CB 0.854 31.084 30.300 -0.117 0.000 1.134 76 R HN -0.453 7.717 8.270 -0.166 0.000 0.529 77 L N -3.137 117.939 121.223 -0.245 0.000 0.649 77 L HA -0.429 3.739 4.340 -0.286 0.000 0.356 77 L C -0.934 175.749 176.870 -0.312 0.000 1.024 77 L CA 0.598 55.260 54.840 -0.297 0.000 1.223 77 L CB -0.638 41.215 42.059 -0.345 0.000 0.103 77 L HN -0.322 7.766 8.230 -0.236 0.000 0.101 78 G N -5.010 103.565 108.800 -0.375 0.000 2.554 78 G HA2 0.472 4.128 3.960 -0.655 0.000 0.306 78 G HA3 0.472 4.314 3.960 -0.197 0.000 0.306 78 G C -3.057 171.508 174.900 -0.559 0.000 1.320 78 G CA 0.368 45.192 45.100 -0.460 0.000 0.800 78 G HN -0.458 7.639 8.290 -0.322 0.000 0.481 79 Y N -3.259 116.969 120.300 -0.121 0.000 2.536 79 Y HA 0.494 4.920 4.550 -0.348 -0.084 0.347 79 Y C -1.568 174.266 175.900 -0.110 0.000 1.000 79 Y CA -2.254 55.682 58.100 -0.273 0.000 1.051 79 Y CB 4.096 42.290 38.460 -0.443 0.000 1.259 79 Y HN -0.280 7.864 8.280 -0.227 0.000 0.468 80 F N -5.213 114.776 119.950 0.065 0.000 2.654 80 F HA 0.525 4.929 4.527 -0.206 0.000 0.308 80 F C -3.112 172.536 175.800 -0.254 0.000 1.108 80 F CA -2.735 55.185 58.000 -0.134 0.000 0.957 80 F CB 1.267 40.206 39.000 -0.102 0.000 1.309 80 F HN 0.220 8.208 8.300 -0.520 0.000 0.446 81 P HA 0.334 4.283 4.420 -0.785 0.000 0.275 81 P C 0.664 177.750 177.300 -0.356 0.000 1.227 81 P CA -0.871 61.901 63.100 -0.548 0.000 0.781 81 P CB 0.700 32.044 31.700 -0.593 0.000 0.906 82 S N 5.126 120.444 115.700 -0.636 0.000 2.419 82 S HA -0.298 3.740 4.470 -0.719 0.000 0.233 82 S C 1.756 176.073 174.600 -0.471 0.000 1.016 82 S CA 3.423 61.097 58.200 -0.877 0.000 0.974 82 S CB -0.502 61.691 63.200 -1.679 0.000 0.786 82 S HN 0.176 8.029 8.310 -0.761 0.000 0.492 83 S N 0.754 116.234 115.700 -0.367 0.000 2.474 83 S HA -0.160 4.187 4.470 -0.205 0.000 0.235 83 S C 0.730 175.243 174.600 -0.145 0.000 0.997 83 S CA 2.478 60.544 58.200 -0.224 0.000 0.949 83 S CB -0.105 62.980 63.200 -0.192 0.000 0.766 83 S HN 0.133 8.154 8.310 -0.424 0.034 0.517 84 I N -6.704 113.779 120.570 -0.145 0.000 3.883 84 I HA 0.332 4.465 4.170 -0.062 0.000 0.326 84 I C -1.903 174.182 176.117 -0.054 0.000 1.283 84 I CA -0.138 61.108 61.300 -0.090 0.000 1.161 84 I CB 0.816 38.743 38.000 -0.121 0.000 1.012 84 I HN -0.600 7.449 8.210 -0.187 0.048 0.421 85 V N -3.868 116.030 119.914 -0.027 0.000 3.074 85 V HA 0.714 4.987 4.120 -0.001 -0.153 0.314 85 V C -1.196 174.936 176.094 0.062 0.000 1.117 85 V CA -3.503 58.816 62.300 0.031 0.000 1.014 85 V CB 3.445 35.337 31.823 0.115 0.000 1.057 85 V HN -0.688 7.307 8.190 -0.057 0.160 0.438 86 R N 1.454 121.998 120.500 0.074 0.000 2.502 86 R HA 0.316 4.713 4.340 0.096 0.000 0.298 86 R C -1.225 175.126 176.300 0.084 0.000 1.018 86 R CA -0.994 55.151 56.100 0.076 0.000 0.899 86 R CB 2.723 33.042 30.300 0.033 0.000 1.181 86 R HN -0.027 8.275 8.270 0.055 0.000 0.444 87 E N 6.041 126.317 120.200 0.127 0.000 2.194 87 E HA 0.019 4.387 4.350 0.030 0.000 0.284 87 E C -1.144 175.472 176.600 0.028 0.000 1.035 87 E CA 0.410 56.852 56.400 0.070 0.000 0.836 87 E CB 0.731 30.485 29.700 0.090 0.000 1.070 87 E HN 0.468 8.936 8.360 0.180 0.000 0.401 88 D N 4.534 124.927 120.400 -0.011 0.000 2.415 88 D HA 0.183 4.821 4.640 -0.004 0.000 0.269 88 D C -0.687 175.591 176.300 -0.037 0.000 1.099 88 D CA 0.945 54.935 54.000 -0.016 0.000 0.865 88 D CB 1.622 42.412 40.800 -0.016 0.000 1.359 88 D HN 0.337 8.688 8.370 -0.031 0.000 0.506 89 Q N 0.981 120.742 119.800 -0.064 0.000 2.330 89 Q HA 0.348 4.650 4.340 -0.063 0.000 0.269 89 Q C -1.740 174.195 176.000 -0.108 0.000 1.022 89 Q CA -1.344 54.410 55.803 -0.082 0.000 0.796 89 Q CB 1.849 30.530 28.738 -0.096 0.000 1.271 89 Q HN -0.603 7.622 8.270 -0.074 0.000 0.450 90 T N 8.297 122.797 114.554 -0.091 0.000 2.756 90 T HA 0.225 4.583 4.350 -0.129 -0.085 0.290 90 T C -0.690 173.950 174.700 -0.101 0.000 0.985 90 T CA -0.099 61.940 62.100 -0.103 0.000 0.955 90 T CB 0.504 69.325 68.868 -0.079 0.000 0.930 90 T HN 0.356 8.553 8.240 -0.072 0.000 0.451 91 L N 5.368 126.515 121.223 -0.127 0.000 2.375 91 L HA 0.056 4.337 4.340 -0.098 0.000 0.215 91 L C 0.149 176.955 176.870 -0.108 0.000 1.108 91 L CA 1.287 56.056 54.840 -0.118 0.000 0.830 91 L CB 0.929 42.905 42.059 -0.139 0.000 0.959 91 L HN 0.457 8.595 8.230 -0.154 0.000 0.457 92 K N -3.522 116.818 120.400 -0.101 0.000 2.589 92 K HA 0.297 4.587 4.320 -0.049 0.000 0.265 92 K C -2.749 173.819 176.600 -0.054 0.000 0.935 92 K CA -2.474 53.774 56.287 -0.065 0.000 0.850 92 K CB 3.515 35.986 32.500 -0.049 0.000 1.372 92 K HN -0.460 7.691 8.250 -0.113 0.032 0.420 93 P HA 0.033 4.428 4.420 -0.041 0.000 0.267 93 P C -0.865 176.418 177.300 -0.029 0.000 1.205 93 P CA -0.307 62.774 63.100 -0.031 0.000 0.765 93 P CB 0.603 32.293 31.700 -0.016 0.000 0.828 94 G N 2.243 111.016 108.800 -0.046 0.000 3.286 94 G HA2 0.148 4.151 3.960 -0.032 0.000 0.303 94 G HA3 0.148 4.064 3.960 -0.073 0.000 0.303 94 G C -0.879 174.004 174.900 -0.028 0.000 0.974 94 G CA -0.963 44.110 45.100 -0.046 0.000 1.635 94 G HN 0.399 8.656 8.290 -0.055 0.000 0.535 95 K N 2.993 123.385 120.400 -0.013 0.000 2.758 95 K HA 0.266 4.582 4.320 -0.006 0.000 0.208 95 K C -0.564 176.036 176.600 -0.000 0.000 1.091 95 K CA -1.158 55.126 56.287 -0.006 0.000 1.059 95 K CB 0.370 32.868 32.500 -0.004 0.000 0.801 95 K HN -0.569 7.638 8.250 -0.010 0.037 0.470 96 V N 3.463 123.378 119.914 0.002 0.000 2.376 96 V HA 0.049 4.173 4.120 0.006 0.000 0.287 96 V C -1.834 174.268 176.094 0.012 0.000 1.015 96 V CA -0.725 61.579 62.300 0.007 0.000 0.834 96 V CB 1.626 33.453 31.823 0.007 0.000 1.001 96 V HN -0.338 7.851 8.190 -0.001 0.000 0.428 97 D N 7.838 128.246 120.400 0.013 0.000 2.325 97 D HA 0.289 5.138 4.640 0.021 -0.197 0.251 97 D C -0.474 175.840 176.300 0.024 0.000 1.196 97 D CA -0.664 53.347 54.000 0.019 0.000 0.866 97 D CB 0.306 41.115 40.800 0.016 0.000 1.101 97 D HN 0.306 8.683 8.370 0.011 0.000 0.476 98 V N 7.462 127.396 119.914 0.033 0.000 2.444 98 V HA 0.237 4.378 4.120 0.035 0.000 0.294 98 V C -1.051 175.075 176.094 0.052 0.000 1.022 98 V CA -1.545 60.780 62.300 0.042 0.000 0.850 98 V CB 2.673 34.525 31.823 0.048 0.000 0.992 98 V HN 0.247 8.459 8.190 0.036 0.000 0.426 99 K N 6.387 126.815 120.400 0.048 0.000 2.102 99 K HA 0.167 4.514 4.320 0.046 0.000 0.244 99 K C -0.085 176.562 176.600 0.078 0.000 1.021 99 K CA -0.855 55.462 56.287 0.050 0.000 0.913 99 K CB 0.863 33.382 32.500 0.032 0.000 1.062 99 K HN 0.229 8.504 8.250 0.041 0.000 0.485 100 T N -1.293 113.312 114.554 0.084 0.000 2.927 100 T HA 0.228 4.678 4.350 0.166 0.000 0.281 100 T C -0.598 174.170 174.700 0.112 0.000 0.998 100 T CA -1.666 60.516 62.100 0.137 0.000 1.019 100 T CB 1.869 70.847 68.868 0.183 0.000 1.061 100 T HN -0.277 7.994 8.240 0.052 0.000 0.518 101 D N 1.596 122.092 120.400 0.160 0.000 2.712 101 D HA 0.197 4.897 4.640 0.100 0.000 0.252 101 D C 0.047 176.434 176.300 0.146 0.000 1.123 101 D CA -1.571 52.519 54.000 0.150 0.000 1.109 101 D CB 0.988 41.907 40.800 0.199 0.000 1.313 101 D HN -0.138 8.637 8.370 0.212 -0.278 0.629 102 K N -1.208 119.261 120.400 0.114 0.000 2.057 102 K HA -0.154 4.122 4.320 -0.073 0.000 0.206 102 K C 0.723 177.301 176.600 -0.036 0.000 1.050 102 K CA 2.221 58.481 56.287 -0.045 0.000 0.935 102 K CB -0.152 32.238 32.500 -0.183 0.000 0.715 102 K HN 0.247 8.588 8.250 0.151 0.000 0.439 103 W N -3.380 118.000 121.300 0.134 0.000 2.595 103 W HA -0.133 4.701 4.660 0.290 0.000 0.257 103 W C -0.178 176.476 176.519 0.226 0.000 1.267 103 W CA 0.540 58.004 57.345 0.199 0.000 1.300 103 W CB 0.119 29.661 29.460 0.137 0.000 1.120 103 W HN -0.647 7.916 8.180 0.461 -0.107 0.618 104 D N -1.091 119.550 120.400 0.401 0.000 2.341 104 D HA -0.061 4.764 4.640 0.308 0.000 0.245 104 D C -0.468 176.155 176.300 0.539 0.000 1.106 104 D CA 1.139 55.382 54.000 0.406 0.000 0.905 104 D CB 0.913 41.983 40.800 0.449 0.000 1.202 104 D HN -0.797 7.766 8.370 0.359 0.022 0.426 105 F N -4.351 115.743 119.950 0.239 0.000 3.071 105 F HA -0.341 4.361 4.527 0.292 0.000 0.295 105 F C -1.788 174.173 175.800 0.268 0.000 0.919 105 F CA 1.124 59.266 58.000 0.236 0.000 1.050 105 F CB -1.650 37.434 39.000 0.140 0.000 1.040 105 F HN 0.154 8.538 8.300 0.140 0.000 0.692 106 Y N -1.642 118.779 120.300 0.202 0.000 2.307 106 Y HA 0.130 4.755 4.550 0.125 0.000 0.323 106 Y C -2.044 173.923 175.900 0.111 0.000 1.100 106 Y CA -0.915 57.263 58.100 0.130 0.000 1.140 106 Y CB 1.834 40.336 38.460 0.070 0.000 1.159 106 Y HN -0.447 8.033 8.280 0.334 0.000 0.436 107 c N 8.366 126.896 118.600 -0.116 0.000 2.411 107 c HA 0.334 4.799 4.570 -0.176 0.000 0.330 107 c C -1.452 172.429 174.090 -0.348 0.000 1.224 107 c CA -0.425 55.790 56.329 -0.190 0.000 1.770 107 c CB 1.997 44.486 42.510 -0.035 0.000 2.297 107 c HN 0.550 8.815 8.230 0.058 0.000 0.507 108 Q N 0.000 119.633 119.800 -0.279 0.000 2.315 108 Q HA 0.000 4.213 4.340 -0.212 0.000 0.214 108 Q CA 0.000 55.673 55.803 -0.217 0.000 1.022 108 Q CB 0.000 28.599 28.738 -0.232 0.000 1.108 108 Q HN 0.000 8.150 8.270 -0.200 0.000 0.481