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 1bno_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKRKAPQET LNGGITDMLV ELANFEKNVS QAIHKYNAYR KAASVIAKYP DATA SEQUENCE HKIKSGAEAK KLPGVGTKIA EKIDEFLATG KLRKLEK 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 4.465 4.480 -0.024 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 S N 3.434 119.122 115.700 -0.020 0.000 3.551 2 S HA -0.055 4.404 4.470 -0.019 0.000 0.547 2 S C -0.395 174.196 174.600 -0.015 0.000 0.699 2 S CA 0.392 58.582 58.200 -0.017 0.000 1.399 2 S CB 0.253 63.444 63.200 -0.015 0.000 0.922 2 S HN 0.148 8.444 8.310 -0.023 0.000 0.818 3 K N 4.197 124.587 120.400 -0.016 0.000 2.056 3 K HA 0.065 4.378 4.320 -0.013 0.000 0.205 3 K C 1.136 177.729 176.600 -0.012 0.000 1.035 3 K CA 0.889 57.168 56.287 -0.014 0.000 0.955 3 K CB 0.194 32.685 32.500 -0.015 0.000 0.769 3 K HN 0.137 8.376 8.250 -0.019 0.000 0.447 4 R N -2.168 118.325 120.500 -0.013 0.000 3.749 4 R HA 0.155 4.489 4.340 -0.010 0.000 0.142 4 R C -0.960 175.333 176.300 -0.011 0.000 0.750 4 R CA 0.581 56.675 56.100 -0.011 0.000 1.004 4 R CB 1.388 31.682 30.300 -0.010 0.000 1.509 4 R HN -0.269 7.992 8.270 -0.014 0.000 0.494 5 K N -1.257 119.135 120.400 -0.013 0.000 2.633 5 K HA 0.141 4.453 4.320 -0.013 0.000 0.320 5 K C -2.217 174.374 176.600 -0.015 0.000 1.312 5 K CA -0.062 56.218 56.287 -0.013 0.000 1.081 5 K CB 1.115 33.609 32.500 -0.010 0.000 1.406 5 K HN -0.370 7.871 8.250 -0.014 0.000 0.519 6 A N 4.644 127.453 122.820 -0.018 0.000 2.286 6 A HA 0.439 4.747 4.320 -0.021 0.000 0.286 6 A C -1.840 175.732 177.584 -0.020 0.000 1.097 6 A CA -1.095 50.929 52.037 -0.022 0.000 0.821 6 A CB -0.599 18.385 19.000 -0.028 0.000 1.076 6 A HN -0.000 8.139 8.150 -0.018 0.000 0.490 7 P HA 0.015 4.427 4.420 -0.014 0.000 0.272 7 P C -0.722 176.567 177.300 -0.019 0.000 1.254 7 P CA -0.290 62.800 63.100 -0.017 0.000 0.795 7 P CB 0.634 32.324 31.700 -0.017 0.000 1.022 8 Q N -1.133 118.658 119.800 -0.015 0.000 2.204 8 Q HA -0.053 4.277 4.340 -0.017 0.000 0.198 8 Q C 0.043 176.034 176.000 -0.016 0.000 0.946 8 Q CA 1.584 57.378 55.803 -0.015 0.000 0.859 8 Q CB 0.060 28.791 28.738 -0.010 0.000 0.946 8 Q HN 0.130 8.393 8.270 -0.012 0.000 0.474 9 E N -1.835 118.357 120.200 -0.014 0.000 3.385 9 E HA 0.206 4.547 4.350 -0.015 0.000 0.206 9 E C -1.527 175.064 176.600 -0.015 0.000 0.997 9 E CA -0.571 55.822 56.400 -0.012 0.000 1.278 9 E CB 0.055 29.753 29.700 -0.004 0.000 1.165 9 E HN -0.120 8.233 8.360 -0.012 0.000 0.452 10 T N -2.152 112.388 114.554 -0.024 0.000 0.541 10 T HA -0.301 4.028 4.350 -0.035 0.000 0.774 10 T C -0.993 173.697 174.700 -0.017 0.000 0.992 10 T CA 0.551 62.633 62.100 -0.030 0.000 4.077 10 T CB 0.221 69.063 68.868 -0.044 0.000 2.303 10 T HN -0.572 7.652 8.240 -0.026 0.000 0.398 11 L N -1.189 120.024 121.223 -0.016 0.000 2.208 11 L HA 0.144 4.483 4.340 -0.003 0.000 0.196 11 L C 0.358 177.232 176.870 0.007 0.000 1.130 11 L CA 1.966 56.804 54.840 -0.004 0.000 0.791 11 L CB 0.236 42.294 42.059 -0.002 0.000 0.969 11 L HN 0.175 8.390 8.230 -0.025 0.000 0.468 12 N N -4.085 114.622 118.700 0.012 0.000 2.951 12 N HA 0.015 4.773 4.740 0.031 0.000 0.319 12 N C 0.758 176.294 175.510 0.043 0.000 0.803 12 N CA 0.152 53.220 53.050 0.031 0.000 1.448 12 N CB 0.593 39.102 38.487 0.035 0.000 1.136 12 N HN -0.363 8.021 8.380 0.006 0.000 1.433 13 G N -0.908 107.925 108.800 0.054 0.000 2.981 13 G HA2 -0.193 3.839 3.960 0.120 0.000 0.199 13 G HA3 -0.193 3.904 3.960 0.107 -0.072 0.199 13 G C -0.052 174.851 174.900 0.005 0.000 1.434 13 G CA 1.061 46.208 45.100 0.079 0.000 0.800 13 G HN -0.304 8.017 8.290 0.053 0.000 0.702 14 G N 0.066 108.819 108.800 -0.078 0.000 2.225 14 G HA2 -0.324 3.494 3.960 -0.238 0.000 0.264 14 G HA3 -0.324 3.527 3.960 -0.182 0.000 0.264 14 G C 0.522 175.235 174.900 -0.312 0.000 1.060 14 G CA 0.425 45.405 45.100 -0.200 0.000 0.833 14 G HN 0.240 8.490 8.290 -0.067 0.000 0.498 15 I N -1.565 118.900 120.570 -0.175 0.000 2.141 15 I HA -0.383 3.616 4.170 -0.285 0.000 0.236 15 I C 1.183 177.184 176.117 -0.193 0.000 1.071 15 I CA 2.933 64.155 61.300 -0.129 0.000 1.345 15 I CB -0.090 38.022 38.000 0.186 0.000 1.066 15 I HN -0.235 7.917 8.210 -0.077 0.012 0.406 16 T N -0.935 113.561 114.554 -0.096 0.000 2.946 16 T HA -0.353 4.000 4.350 0.005 0.000 0.271 16 T C 1.521 176.126 174.700 -0.157 0.000 1.104 16 T CA 3.237 65.293 62.100 -0.072 0.000 1.114 16 T CB -0.729 68.118 68.868 -0.037 0.000 0.867 16 T HN 0.387 8.590 8.240 -0.062 0.000 0.513 17 D N 0.475 120.723 120.400 -0.253 0.000 2.091 17 D HA -0.112 4.421 4.640 -0.178 0.000 0.199 17 D C 1.827 177.967 176.300 -0.266 0.000 0.980 17 D CA 3.420 57.277 54.000 -0.238 0.000 0.831 17 D CB -0.267 40.383 40.800 -0.250 0.000 0.987 17 D HN 0.174 8.215 8.370 -0.299 0.149 0.460 18 M N -0.565 118.766 119.600 -0.450 0.000 2.492 18 M HA -0.151 4.167 4.480 -0.269 0.000 0.262 18 M C 2.223 178.413 176.300 -0.183 0.000 1.090 18 M CA 2.809 57.853 55.300 -0.425 0.000 1.110 18 M CB 0.446 32.485 32.600 -0.935 0.000 1.407 18 M HN -0.884 7.037 8.290 -0.615 0.000 0.470 19 L N -0.136 121.008 121.223 -0.132 0.000 2.095 19 L HA -0.188 4.255 4.340 0.172 0.000 0.204 19 L C 1.603 178.497 176.870 0.039 0.000 1.080 19 L CA 3.156 58.039 54.840 0.072 0.000 0.759 19 L CB 0.173 42.306 42.059 0.124 0.000 0.914 19 L HN -0.221 7.830 8.230 -0.235 0.038 0.439 20 V N -1.840 118.068 119.914 -0.010 0.000 2.809 20 V HA -0.456 3.698 4.120 0.056 0.000 0.256 20 V C 1.625 177.703 176.094 -0.028 0.000 1.080 20 V CA 3.698 66.002 62.300 0.006 0.000 1.102 20 V CB -0.477 31.336 31.823 -0.017 0.000 0.705 20 V HN -0.450 7.709 8.190 -0.052 0.000 0.475 21 E N 0.535 120.681 120.200 -0.090 0.000 2.047 21 E HA -0.321 3.936 4.350 -0.155 0.000 0.191 21 E C 2.127 178.610 176.600 -0.196 0.000 0.987 21 E CA 3.063 59.367 56.400 -0.160 0.000 0.799 21 E CB -0.120 29.464 29.700 -0.194 0.000 0.752 21 E HN -0.659 7.485 8.360 -0.103 0.154 0.449 22 L N -1.730 119.412 121.223 -0.135 0.000 2.083 22 L HA -0.247 4.145 4.340 0.087 0.000 0.209 22 L C 2.307 179.240 176.870 0.104 0.000 1.083 22 L CA 2.680 57.491 54.840 -0.048 0.000 0.752 22 L CB -0.065 41.740 42.059 -0.423 0.000 0.899 22 L HN -0.769 7.397 8.230 -0.106 0.000 0.433 23 A N -2.124 120.773 122.820 0.129 0.000 2.015 23 A HA -0.224 4.545 4.320 0.749 0.000 0.219 23 A C 1.012 178.759 177.584 0.271 0.000 1.163 23 A CA 2.490 54.782 52.037 0.426 0.000 0.646 23 A CB -0.578 18.642 19.000 0.366 0.000 0.806 23 A HN -0.495 7.593 8.150 0.054 0.095 0.448 24 N N -3.762 114.994 118.700 0.094 0.000 2.461 24 N HA -0.072 4.696 4.740 0.048 0.000 0.188 24 N C 0.800 176.308 175.510 -0.004 0.000 1.134 24 N CA -0.118 52.942 53.050 0.018 0.000 0.878 24 N CB -0.335 38.121 38.487 -0.051 0.000 0.972 24 N HN -0.731 7.512 8.380 0.033 0.157 0.456 25 F N -0.874 119.048 119.950 -0.046 0.000 2.111 25 F HA -0.372 4.123 4.527 -0.054 0.000 0.300 25 F C 0.513 176.271 175.800 -0.069 0.000 1.088 25 F CA 2.909 60.871 58.000 -0.063 0.000 1.243 25 F CB 0.386 39.340 39.000 -0.076 0.000 0.996 25 F HN -0.630 7.566 8.300 0.143 0.190 0.483 26 E N -4.488 115.779 120.200 0.111 0.000 2.805 26 E HA -0.449 3.871 4.350 -0.050 0.000 0.266 26 E C -1.228 175.391 176.600 0.031 0.000 1.092 26 E CA 1.258 57.668 56.400 0.016 0.000 0.781 26 E CB -1.107 28.599 29.700 0.010 0.000 1.379 26 E HN 0.102 8.503 8.360 0.083 0.009 0.433 27 K N -4.326 116.111 120.400 0.061 0.000 2.941 27 K HA 0.010 4.330 4.320 -0.000 0.000 0.249 27 K C 0.612 177.175 176.600 -0.061 0.000 2.165 27 K CA 0.430 56.730 56.287 0.021 0.000 1.282 27 K CB 0.586 33.137 32.500 0.084 0.000 2.449 27 K HN -0.044 8.225 8.250 0.106 0.045 0.426 28 N N 0.213 118.816 118.700 -0.162 0.000 2.331 28 N HA -0.182 4.450 4.740 -0.179 0.000 0.180 28 N C -0.941 174.409 175.510 -0.267 0.000 1.019 28 N CA 1.734 54.606 53.050 -0.296 0.000 0.881 28 N CB 0.453 38.587 38.487 -0.588 0.000 0.972 28 N HN 0.085 8.389 8.380 -0.127 0.000 0.435 29 V N -2.466 117.310 119.914 -0.229 0.000 2.554 29 V HA 0.261 4.316 4.120 -0.109 0.000 0.258 29 V C -1.123 174.846 176.094 -0.209 0.000 0.919 29 V CA -2.377 59.855 62.300 -0.114 0.000 0.910 29 V CB -0.044 31.794 31.823 0.024 0.000 1.100 29 V HN -0.542 7.518 8.190 -0.176 0.025 0.491 30 S N 2.589 118.110 115.700 -0.299 0.000 2.356 30 S HA -0.015 4.267 4.470 -0.313 0.000 0.179 30 S C -1.190 172.914 174.600 -0.825 0.000 0.940 30 S CA 0.745 58.709 58.200 -0.392 0.000 0.955 30 S CB 0.798 63.885 63.200 -0.188 0.000 0.861 30 S HN 0.026 8.206 8.310 -0.217 0.000 0.527 31 Q N -1.028 118.479 119.800 -0.489 0.000 2.345 31 Q HA 0.063 4.019 4.340 -0.640 0.000 0.275 31 Q C -1.493 174.464 176.000 -0.072 0.000 1.063 31 Q CA 0.088 55.683 55.803 -0.346 0.000 0.819 31 Q CB 2.527 31.194 28.738 -0.119 0.000 1.356 31 Q HN -0.177 7.923 8.270 -0.284 0.000 0.418 32 A N -1.095 121.794 122.820 0.114 0.000 3.061 32 A HA -0.358 4.046 4.320 0.139 0.000 0.244 32 A C -1.178 176.467 177.584 0.101 0.000 1.357 32 A CA 1.071 53.174 52.037 0.110 0.000 0.889 32 A CB -1.344 17.689 19.000 0.055 0.000 1.092 32 A HN 0.448 8.772 8.150 0.290 0.000 0.694 33 I N -3.966 116.686 120.570 0.138 0.000 2.934 33 I HA 0.072 4.284 4.170 0.071 0.000 0.315 33 I C 1.146 177.301 176.117 0.063 0.000 0.997 33 I CA -1.763 59.578 61.300 0.069 0.000 1.184 33 I CB 0.279 38.280 38.000 0.003 0.000 1.400 33 I HN -0.497 7.842 8.210 0.254 0.023 0.549 34 H N 0.185 119.303 119.070 0.080 0.000 2.372 34 H HA -0.094 4.480 4.556 0.029 0.000 0.301 34 H C 1.265 176.598 175.328 0.008 0.000 1.065 34 H CA 2.016 58.086 56.048 0.037 0.000 1.364 34 H CB 0.040 29.813 29.762 0.019 0.000 1.406 34 H HN 0.410 8.651 8.280 -0.066 0.000 0.521 35 K N -0.787 119.227 120.400 -0.644 0.000 2.379 35 K HA -0.019 4.159 4.320 -0.236 0.000 0.194 35 K C 0.457 176.821 176.600 -0.394 0.000 1.031 35 K CA 0.627 56.699 56.287 -0.358 0.000 1.037 35 K CB -0.153 32.210 32.500 -0.229 0.000 0.824 35 K HN 0.020 7.284 8.250 -1.643 0.000 0.516 36 Y N -1.362 118.811 120.300 -0.211 0.000 2.333 36 Y HA -0.301 4.537 4.550 0.481 0.000 0.290 36 Y C 0.711 176.561 175.900 -0.083 0.000 1.144 36 Y CA 1.907 60.040 58.100 0.055 0.000 1.228 36 Y CB -0.365 38.136 38.460 0.069 0.000 0.985 36 Y HN 0.167 8.377 8.280 -0.040 0.045 0.542 37 N N -1.619 116.888 118.700 -0.322 0.000 2.354 37 N HA -0.272 4.200 4.740 -0.446 0.000 0.179 37 N C 1.206 176.487 175.510 -0.382 0.000 1.021 37 N CA 2.635 55.474 53.050 -0.351 0.000 0.887 37 N CB -0.683 37.697 38.487 -0.178 0.000 0.974 37 N HN -0.227 8.014 8.380 -0.178 0.033 0.437 38 A N 0.478 122.983 122.820 -0.525 0.000 1.940 38 A HA -0.272 3.866 4.320 -0.303 0.000 0.219 38 A C 1.600 178.909 177.584 -0.458 0.000 1.176 38 A CA 2.835 54.562 52.037 -0.517 0.000 0.631 38 A CB -0.418 18.185 19.000 -0.661 0.000 0.814 38 A HN -0.400 7.272 8.150 -0.566 0.139 0.446 39 Y N -4.120 116.137 120.300 -0.071 0.000 2.475 39 Y HA -0.136 4.419 4.550 0.008 0.000 0.289 39 Y C 2.227 178.070 175.900 -0.094 0.000 1.121 39 Y CA 1.447 59.525 58.100 -0.036 0.000 1.257 39 Y CB -0.944 37.532 38.460 0.027 0.000 1.026 39 Y HN -0.672 6.842 8.280 -1.258 0.011 0.555 40 R N 0.106 120.527 120.500 -0.132 0.000 2.073 40 R HA -0.274 4.010 4.340 -0.094 0.000 0.229 40 R C 1.740 177.991 176.300 -0.083 0.000 1.120 40 R CA 2.496 58.505 56.100 -0.151 0.000 0.967 40 R CB -0.802 29.317 30.300 -0.301 0.000 0.862 40 R HN -0.487 7.472 8.270 -0.276 0.146 0.436 41 K N -1.002 119.340 120.400 -0.097 0.000 2.067 41 K HA -0.143 4.146 4.320 -0.051 0.000 0.203 41 K C 2.007 178.588 176.600 -0.031 0.000 1.048 41 K CA 2.885 59.135 56.287 -0.063 0.000 0.954 41 K CB 0.244 32.698 32.500 -0.078 0.000 0.737 41 K HN -0.415 7.749 8.250 -0.143 0.000 0.444 42 A N -1.899 120.908 122.820 -0.022 0.000 1.972 42 A HA -0.212 4.105 4.320 -0.005 0.000 0.219 42 A C 1.535 179.150 177.584 0.052 0.000 1.169 42 A CA 2.819 54.866 52.037 0.017 0.000 0.635 42 A CB -0.554 18.477 19.000 0.053 0.000 0.810 42 A HN -0.390 7.732 8.150 -0.047 0.000 0.446 43 A N -3.931 118.927 122.820 0.064 0.000 2.072 43 A HA -0.101 4.277 4.320 0.098 0.000 0.216 43 A C 1.948 179.567 177.584 0.059 0.000 1.156 43 A CA 2.451 54.535 52.037 0.077 0.000 0.701 43 A CB -0.803 18.244 19.000 0.079 0.000 0.816 43 A HN -0.200 7.964 8.150 0.053 0.018 0.458 44 S N -1.727 113.992 115.700 0.031 0.000 2.406 44 S HA -0.221 4.271 4.470 0.036 0.000 0.228 44 S C 1.772 176.393 174.600 0.034 0.000 1.020 44 S CA 2.935 61.151 58.200 0.027 0.000 0.965 44 S CB -0.032 63.170 63.200 0.003 0.000 0.798 44 S HN -0.755 7.408 8.310 0.016 0.157 0.488 45 V N 1.719 121.644 119.914 0.019 0.000 2.992 45 V HA -0.147 3.980 4.120 0.012 0.000 0.250 45 V C 0.911 177.022 176.094 0.028 0.000 1.090 45 V CA 1.623 63.923 62.300 0.000 0.000 1.101 45 V CB -0.037 31.753 31.823 -0.055 0.000 0.743 45 V HN -0.598 7.598 8.190 0.010 0.000 0.468 46 I N 1.111 121.721 120.570 0.068 0.000 2.162 46 I HA -0.438 3.817 4.170 0.142 0.000 0.238 46 I C 0.616 176.903 176.117 0.284 0.000 1.076 46 I CA 2.878 64.277 61.300 0.166 0.000 1.353 46 I CB -0.229 37.872 38.000 0.168 0.000 1.063 46 I HN -0.460 7.785 8.210 0.059 0.000 0.408 47 A N -3.315 119.658 122.820 0.255 0.000 1.940 47 A HA -0.218 4.510 4.320 0.679 0.000 0.219 47 A C 0.831 178.595 177.584 0.300 0.000 1.176 47 A CA 2.349 54.619 52.037 0.389 0.000 0.631 47 A CB -0.235 18.879 19.000 0.190 0.000 0.814 47 A HN -0.650 7.604 8.150 0.173 0.000 0.446 48 K N -4.303 116.183 120.400 0.144 0.000 2.097 48 K HA -0.223 4.132 4.320 0.059 0.000 0.205 48 K C 0.870 177.477 176.600 0.012 0.000 1.050 48 K CA 1.256 57.584 56.287 0.070 0.000 0.938 48 K CB 0.202 32.742 32.500 0.067 0.000 0.718 48 K HN -0.540 7.778 8.250 0.134 0.013 0.442 49 Y N 0.547 120.758 120.300 -0.149 0.000 2.652 49 Y HA -0.208 4.252 4.550 -0.150 0.000 0.344 49 Y C -1.995 173.573 175.900 -0.553 0.000 1.254 49 Y CA -1.235 56.733 58.100 -0.220 0.000 1.480 49 Y CB -0.021 38.375 38.460 -0.106 0.000 1.345 49 Y HN -0.774 7.509 8.280 0.193 0.113 0.617 50 P HA -0.124 3.966 4.420 -0.550 0.000 0.231 50 P C -1.236 175.721 177.300 -0.571 0.000 1.158 50 P CA 0.792 63.516 63.100 -0.626 0.000 0.763 50 P CB 0.304 31.727 31.700 -0.462 0.000 0.805 51 H N -5.570 113.460 119.070 -0.067 0.000 3.880 51 H HA -0.281 4.370 4.556 0.158 0.000 0.207 51 H C -1.572 173.769 175.328 0.021 0.000 0.855 51 H CA -0.292 55.786 56.048 0.050 0.000 1.269 51 H CB -0.458 29.317 29.762 0.021 0.000 1.534 51 H HN -0.192 7.778 8.280 -0.400 0.070 0.314 52 K N -0.758 119.770 120.400 0.212 0.000 7.188 52 K HA -0.273 4.129 4.320 0.138 0.000 0.734 52 K C -2.444 174.229 176.600 0.123 0.000 2.514 52 K CA 1.061 57.426 56.287 0.131 0.000 1.818 52 K CB -0.018 32.529 32.500 0.077 0.000 2.025 52 K HN 0.327 8.730 8.250 0.255 0.000 0.292 53 I N -2.338 118.314 120.570 0.136 0.000 2.608 53 I HA 0.395 4.781 4.170 0.107 -0.152 0.280 53 I C -0.977 175.199 176.117 0.099 0.000 1.186 53 I CA -1.456 59.924 61.300 0.132 0.000 1.081 53 I CB 1.601 39.719 38.000 0.197 0.000 1.272 53 I HN -0.119 8.174 8.210 0.139 0.000 0.460 54 K N 4.582 125.025 120.400 0.072 0.000 1.985 54 K HA -0.138 4.215 4.320 0.056 0.000 0.210 54 K C 0.517 177.147 176.600 0.050 0.000 1.047 54 K CA 2.322 58.642 56.287 0.055 0.000 0.932 54 K CB 0.186 32.710 32.500 0.040 0.000 0.716 54 K HN 0.230 8.518 8.250 0.064 0.000 0.439 55 S N -0.752 114.978 115.700 0.049 0.000 2.564 55 S HA -0.022 4.467 4.470 0.031 0.000 0.278 55 S C 1.766 176.394 174.600 0.045 0.000 1.333 55 S CA 0.156 58.381 58.200 0.041 0.000 1.048 55 S CB 0.953 64.176 63.200 0.038 0.000 0.900 55 S HN -0.137 8.204 8.310 0.052 0.000 0.505 56 G N 2.696 111.514 108.800 0.030 0.000 2.484 56 G HA2 -0.146 3.832 3.960 0.031 0.000 0.218 56 G HA3 -0.146 3.820 3.960 0.011 0.000 0.218 56 G C 0.396 175.308 174.900 0.021 0.000 1.130 56 G CA 1.557 46.671 45.100 0.023 0.000 0.784 56 G HN 0.632 8.936 8.290 0.023 0.000 0.543 57 A N 0.990 123.823 122.820 0.022 0.000 2.076 57 A HA -0.176 4.148 4.320 0.007 0.000 0.220 57 A C 1.809 179.406 177.584 0.022 0.000 1.160 57 A CA 2.254 54.301 52.037 0.017 0.000 0.653 57 A CB -0.776 18.236 19.000 0.019 0.000 0.801 57 A HN 0.188 8.320 8.150 0.024 0.032 0.455 58 E N -1.453 118.775 120.200 0.047 0.000 2.038 58 E HA -0.407 3.996 4.350 0.087 0.000 0.195 58 E C 1.912 178.499 176.600 -0.022 0.000 1.000 58 E CA 2.968 59.412 56.400 0.073 0.000 0.803 58 E CB -0.318 29.484 29.700 0.171 0.000 0.750 58 E HN -0.634 7.712 8.360 0.055 0.048 0.448 59 A N -2.496 120.314 122.820 -0.017 0.000 2.076 59 A HA -0.212 4.025 4.320 -0.137 0.000 0.220 59 A C 0.881 178.419 177.584 -0.076 0.000 1.160 59 A CA 2.272 54.269 52.037 -0.067 0.000 0.653 59 A CB -0.607 18.385 19.000 -0.013 0.000 0.801 59 A HN -0.410 7.755 8.150 0.025 0.000 0.455 60 K N -3.995 116.377 120.400 -0.046 0.000 2.025 60 K HA -0.214 4.083 4.320 -0.038 0.000 0.207 60 K C 1.888 178.455 176.600 -0.056 0.000 1.049 60 K CA 2.462 58.725 56.287 -0.040 0.000 0.933 60 K CB 0.079 32.566 32.500 -0.020 0.000 0.714 60 K HN -0.633 7.434 8.250 -0.027 0.167 0.438 61 K N -3.003 117.360 120.400 -0.061 0.000 2.211 61 K HA -0.173 4.122 4.320 -0.042 0.000 0.203 61 K C 0.431 176.961 176.600 -0.117 0.000 1.050 61 K CA 1.606 57.855 56.287 -0.064 0.000 0.945 61 K CB -0.344 32.138 32.500 -0.031 0.000 0.732 61 K HN -0.620 7.600 8.250 -0.049 0.000 0.451 62 L N 1.732 122.835 121.223 -0.200 0.000 2.530 62 L HA 0.209 4.383 4.340 -0.277 0.000 0.273 62 L C -1.874 174.917 176.870 -0.133 0.000 1.141 62 L CA -1.956 52.734 54.840 -0.249 0.000 0.905 62 L CB -1.292 40.557 42.059 -0.349 0.000 1.202 62 L HN -0.729 7.250 8.230 -0.203 0.129 0.473 63 P HA 0.057 4.444 4.420 -0.055 0.000 0.268 63 P C 0.527 177.791 177.300 -0.060 0.000 1.204 63 P CA 0.431 63.494 63.100 -0.063 0.000 0.768 63 P CB 0.365 32.037 31.700 -0.046 0.000 0.842 64 G N 1.953 110.723 108.800 -0.050 0.000 2.241 64 G HA2 -0.283 3.649 3.960 -0.046 0.000 0.244 64 G HA3 -0.283 3.648 3.960 -0.049 0.000 0.244 64 G C -1.149 173.722 174.900 -0.049 0.000 0.998 64 G CA -0.055 45.015 45.100 -0.049 0.000 0.621 64 G HN 0.438 8.701 8.290 -0.046 0.000 0.519 65 V N 1.124 121.007 119.914 -0.051 0.000 2.604 65 V HA 0.357 4.458 4.120 -0.032 0.000 0.305 65 V C -1.059 175.011 176.094 -0.040 0.000 1.043 65 V CA -2.186 60.090 62.300 -0.040 0.000 0.888 65 V CB 0.983 32.785 31.823 -0.034 0.000 0.995 65 V HN -0.576 7.483 8.190 -0.062 0.094 0.429 66 G N 3.937 112.720 108.800 -0.028 0.000 2.465 66 G HA2 -0.140 3.807 3.960 -0.022 0.000 0.230 66 G HA3 -0.140 3.802 3.960 -0.030 0.000 0.230 66 G C -1.061 173.827 174.900 -0.020 0.000 1.324 66 G CA 0.389 45.474 45.100 -0.025 0.000 0.878 66 G HN 0.017 8.294 8.290 -0.022 0.000 0.497 67 T N -2.164 112.380 114.554 -0.017 0.000 3.680 67 T HA 0.044 4.386 4.350 -0.013 0.000 0.299 67 T C 0.412 175.107 174.700 -0.008 0.000 0.922 67 T CA 1.088 63.180 62.100 -0.014 0.000 1.100 67 T CB 1.314 70.171 68.868 -0.019 0.000 1.149 67 T HN -0.317 7.914 8.240 -0.014 0.000 0.507 68 K N 1.136 121.534 120.400 -0.004 0.000 2.826 68 K HA 0.066 4.390 4.320 0.007 0.000 0.195 68 K C 1.043 177.657 176.600 0.023 0.000 1.516 68 K CA 1.218 57.511 56.287 0.009 0.000 1.213 68 K CB 0.533 33.041 32.500 0.015 0.000 1.762 68 K HN -0.058 8.187 8.250 -0.008 0.000 0.583 69 I N 0.991 121.580 120.570 0.032 0.000 2.830 69 I HA -0.187 4.044 4.170 0.101 0.000 0.263 69 I C 0.924 177.059 176.117 0.030 0.000 1.230 69 I CA 1.537 62.880 61.300 0.072 0.000 1.480 69 I CB -0.361 37.705 38.000 0.110 0.000 1.095 69 I HN 0.034 8.252 8.210 0.013 0.000 0.455 70 A N -0.632 122.192 122.820 0.007 0.000 1.978 70 A HA -0.276 4.047 4.320 0.004 0.000 0.220 70 A C 1.791 179.352 177.584 -0.039 0.000 1.170 70 A CA 2.937 54.969 52.037 -0.008 0.000 0.636 70 A CB -1.220 17.772 19.000 -0.013 0.000 0.810 70 A HN 0.088 8.203 8.150 0.005 0.038 0.448 71 E N -2.695 117.478 120.200 -0.045 0.000 2.106 71 E HA -0.289 4.021 4.350 -0.067 0.000 0.192 71 E C 2.046 178.551 176.600 -0.158 0.000 0.984 71 E CA 2.683 59.038 56.400 -0.074 0.000 0.806 71 E CB -0.131 29.541 29.700 -0.047 0.000 0.750 71 E HN -0.503 7.822 8.360 -0.025 0.020 0.458 72 K N -1.007 119.288 120.400 -0.175 0.000 2.211 72 K HA -0.223 3.859 4.320 -0.396 0.000 0.203 72 K C 2.325 178.403 176.600 -0.871 0.000 1.050 72 K CA 2.838 58.890 56.287 -0.393 0.000 0.945 72 K CB -0.340 32.061 32.500 -0.165 0.000 0.732 72 K HN -0.698 7.385 8.250 -0.087 0.116 0.451 73 I N -1.054 119.273 120.570 -0.406 0.000 2.142 73 I HA -0.455 3.680 4.170 -0.058 0.000 0.240 73 I C 1.824 177.803 176.117 -0.230 0.000 1.078 73 I CA 2.743 63.921 61.300 -0.202 0.000 1.343 73 I CB -1.276 36.769 38.000 0.075 0.000 1.046 73 I HN -0.488 7.479 8.210 -0.184 0.133 0.405 74 D N -1.319 118.982 120.400 -0.165 0.000 2.218 74 D HA -0.308 4.324 4.640 -0.013 0.000 0.204 74 D C 0.951 177.159 176.300 -0.153 0.000 0.976 74 D CA 2.916 56.862 54.000 -0.091 0.000 0.853 74 D CB -0.008 40.757 40.800 -0.058 0.000 0.939 74 D HN -0.786 7.497 8.370 -0.145 0.000 0.481 75 E N -2.123 117.877 120.200 -0.332 0.000 2.118 75 E HA -0.302 3.958 4.350 -0.151 0.000 0.195 75 E C 2.877 179.368 176.600 -0.181 0.000 0.992 75 E CA 2.696 58.921 56.400 -0.292 0.000 0.804 75 E CB 0.015 29.474 29.700 -0.401 0.000 0.741 75 E HN -0.553 7.406 8.360 -0.433 0.141 0.458 76 F N -2.525 117.441 119.950 0.028 0.000 2.075 76 F HA -0.217 4.319 4.527 0.015 0.000 0.297 76 F C 1.832 177.645 175.800 0.022 0.000 1.113 76 F CA 2.210 60.224 58.000 0.022 0.000 1.218 76 F CB -0.104 38.911 39.000 0.026 0.000 0.984 76 F HN -0.696 6.943 8.300 -0.924 0.107 0.472 77 L N -5.490 115.853 121.223 0.200 0.000 2.737 77 L HA 0.083 4.495 4.340 0.119 0.000 0.236 77 L C 0.332 177.240 176.870 0.062 0.000 1.219 77 L CA -0.749 54.164 54.840 0.121 0.000 1.021 77 L CB -1.778 40.354 42.059 0.121 0.000 1.291 77 L HN -0.672 7.673 8.230 0.190 0.000 0.470 78 A N -0.191 122.653 122.820 0.040 0.000 1.943 78 A HA 0.163 4.490 4.320 0.012 0.000 0.213 78 A C 0.622 178.219 177.584 0.023 0.000 1.181 78 A CA 1.692 53.737 52.037 0.014 0.000 0.653 78 A CB 1.155 20.148 19.000 -0.013 0.000 0.833 78 A HN -0.755 7.223 8.150 0.048 0.200 0.451 79 T N -0.976 113.598 114.554 0.034 0.000 3.264 79 T HA 0.088 4.451 4.350 0.023 0.000 0.257 79 T C -0.086 174.634 174.700 0.034 0.000 0.976 79 T CA 0.761 62.879 62.100 0.030 0.000 0.908 79 T CB -1.016 67.871 68.868 0.031 0.000 1.082 79 T HN -0.220 8.047 8.240 0.046 0.000 0.567 80 G N 0.416 109.239 108.800 0.038 0.000 4.250 80 G HA2 0.118 4.097 3.960 0.031 0.000 0.295 80 G HA3 0.118 4.105 3.960 0.045 0.000 0.295 80 G C -0.181 174.737 174.900 0.031 0.000 1.081 80 G CA 0.092 45.214 45.100 0.037 0.000 0.854 80 G HN -0.367 7.857 8.290 0.039 0.089 0.524 81 K N 0.394 120.810 120.400 0.025 0.000 2.684 81 K HA 0.037 4.371 4.320 0.023 0.000 0.215 81 K C -0.560 176.050 176.600 0.017 0.000 1.073 81 K CA -0.303 55.996 56.287 0.021 0.000 1.197 81 K CB -0.094 32.417 32.500 0.019 0.000 0.955 81 K HN -0.179 8.026 8.250 0.024 0.060 0.473 82 L N -0.992 120.241 121.223 0.017 0.000 2.474 82 L HA 0.040 4.387 4.340 0.012 0.000 0.259 82 L C 0.965 177.842 176.870 0.012 0.000 1.232 82 L CA 0.641 55.489 54.840 0.013 0.000 0.821 82 L CB 0.206 42.273 42.059 0.013 0.000 1.108 82 L HN -0.441 7.705 8.230 0.019 0.096 0.495 83 R N 0.916 121.422 120.500 0.010 0.000 2.668 83 R HA -0.035 4.311 4.340 0.009 0.000 0.268 83 R C -0.173 176.132 176.300 0.008 0.000 1.232 83 R CA -0.266 55.839 56.100 0.009 0.000 1.166 83 R CB 0.063 30.368 30.300 0.007 0.000 1.179 83 R HN 0.048 8.324 8.270 0.009 0.000 0.606 84 K N 0.134 120.538 120.400 0.007 0.000 2.792 84 K HA 0.087 4.411 4.320 0.006 0.000 0.207 84 K C -1.306 175.297 176.600 0.005 0.000 1.103 84 K CA -0.074 56.217 56.287 0.006 0.000 1.048 84 K CB 0.093 32.596 32.500 0.006 0.000 0.777 84 K HN 0.320 8.574 8.250 0.007 0.000 0.468 85 L N 0.520 121.746 121.223 0.005 0.000 3.040 85 L HA -0.262 4.080 4.340 0.004 0.000 0.594 85 L C -1.391 175.481 176.870 0.004 0.000 1.002 85 L CA 0.429 55.272 54.840 0.004 0.000 1.305 85 L CB 0.052 42.113 42.059 0.003 0.000 1.539 85 L HN -0.395 7.777 8.230 0.005 0.061 0.746 86 E N 3.230 123.432 120.200 0.004 0.000 2.259 86 E HA 0.031 4.383 4.350 0.003 0.000 0.281 86 E C 0.118 176.720 176.600 0.003 0.000 1.027 86 E CA -0.408 55.994 56.400 0.003 0.000 0.838 86 E CB 0.609 30.311 29.700 0.003 0.000 1.066 86 E HN 0.166 8.528 8.360 0.004 0.000 0.401 87 K N 0.000 120.401 120.400 0.002 0.000 2.780 87 K HA 0.000 4.321 4.320 0.002 0.000 0.191 87 K CA 0.000 56.288 56.287 0.002 0.000 0.838 87 K CB 0.000 32.501 32.500 0.002 0.000 1.064 87 K HN 0.000 8.251 8.250 0.002 0.000 0.543