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 1dvv_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDPEVLAKNK GCMACHAIDT KMVGPAYKDV AAKYAGQAGA EAYLAQRIKN DATA SEQUENCE GSQGVWGPIP MPPNAVSDDE AQTLAKWILS QK 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 E HA 0.000 4.328 4.350 -0.036 0.000 0.291 1 E C 0.000 176.564 176.600 -0.060 0.000 1.382 1 E CA 0.000 56.370 56.400 -0.049 0.000 0.976 1 E CB 0.000 29.667 29.700 -0.055 0.000 0.812 2 D N 1.156 121.524 120.400 -0.052 0.000 2.429 2 D HA -0.044 4.579 4.640 -0.027 0.000 0.233 2 D C 0.451 176.684 176.300 -0.113 0.000 1.202 2 D CA -0.442 53.528 54.000 -0.049 0.000 0.879 2 D CB 0.215 41.000 40.800 -0.026 0.000 1.212 2 D HN -0.051 8.294 8.370 -0.042 0.000 0.465 3 P HA -0.242 4.030 4.420 -0.246 0.000 0.215 3 P C 1.285 178.180 177.300 -0.676 0.000 1.157 3 P CA 2.371 65.317 63.100 -0.257 0.000 0.863 3 P CB 0.408 32.106 31.700 -0.003 0.000 0.787 4 E N -1.636 118.273 120.200 -0.485 0.000 2.070 4 E HA -0.286 3.387 4.350 -1.128 0.000 0.197 4 E C 2.002 178.344 176.600 -0.431 0.000 1.004 4 E CA 3.451 59.562 56.400 -0.482 0.000 0.805 4 E CB -0.594 29.199 29.700 0.156 0.000 0.744 4 E HN 0.242 8.551 8.360 -0.086 0.000 0.451 5 V N -1.676 118.091 119.914 -0.246 0.000 2.317 5 V HA -0.432 3.610 4.120 -0.130 0.000 0.251 5 V C 1.774 177.718 176.094 -0.250 0.000 1.065 5 V CA 3.683 65.873 62.300 -0.183 0.000 1.049 5 V CB -0.620 31.129 31.823 -0.123 0.000 0.651 5 V HN -0.010 8.075 8.190 -0.178 -0.002 0.450 6 L N -2.474 118.544 121.223 -0.342 0.000 2.046 6 L HA -0.248 4.073 4.340 -0.220 -0.113 0.208 6 L C 2.019 178.641 176.870 -0.413 0.000 1.077 6 L CA 2.648 57.291 54.840 -0.329 0.000 0.747 6 L CB -1.059 40.794 42.059 -0.343 0.000 0.896 6 L HN -0.396 7.496 8.230 -0.373 0.114 0.432 7 A N -1.498 120.882 122.820 -0.732 0.000 2.024 7 A HA -0.292 3.669 4.320 -0.599 0.000 0.220 7 A C 2.125 179.551 177.584 -0.263 0.000 1.164 7 A CA 2.764 54.364 52.037 -0.727 0.000 0.643 7 A CB -0.992 17.058 19.000 -1.582 0.000 0.806 7 A HN -0.458 7.009 8.150 -0.973 0.100 0.451 8 K N -2.707 117.567 120.400 -0.209 0.000 2.202 8 K HA -0.154 4.147 4.320 -0.032 0.000 0.201 8 K C 2.189 178.745 176.600 -0.074 0.000 1.051 8 K CA 2.295 58.532 56.287 -0.082 0.000 0.977 8 K CB 0.302 32.764 32.500 -0.062 0.000 0.792 8 K HN -0.415 7.528 8.250 -0.277 0.141 0.469 9 N N -1.164 117.475 118.700 -0.101 0.000 2.331 9 N HA -0.199 4.509 4.740 -0.054 0.000 0.180 9 N C 1.688 177.160 175.510 -0.062 0.000 1.019 9 N CA 2.249 55.255 53.050 -0.074 0.000 0.881 9 N CB 0.212 38.648 38.487 -0.086 0.000 0.972 9 N HN -0.241 7.980 8.380 -0.142 0.074 0.435 10 K N -3.740 116.615 120.400 -0.075 0.000 2.308 10 K HA 0.127 4.425 4.320 -0.037 0.000 0.197 10 K C 0.597 177.186 176.600 -0.018 0.000 1.049 10 K CA -0.647 55.612 56.287 -0.047 0.000 0.991 10 K CB 0.641 33.105 32.500 -0.060 0.000 0.836 10 K HN -0.269 7.887 8.250 -0.111 0.027 0.500 11 G N -2.253 106.539 108.800 -0.013 0.000 2.138 11 G HA2 -0.188 3.784 3.960 0.021 0.000 0.193 11 G HA3 -0.188 3.781 3.960 0.016 0.000 0.193 11 G C 1.014 175.958 174.900 0.074 0.000 0.998 11 G CA -0.014 45.099 45.100 0.021 0.000 0.668 11 G HN -0.613 7.654 8.290 -0.039 0.000 0.516 12 C N 1.229 120.587 119.300 0.097 0.000 2.422 12 C HA -0.299 4.341 4.460 0.300 0.000 0.279 12 C C 1.070 176.323 174.990 0.438 0.000 1.305 12 C CA 2.940 62.129 59.018 0.284 0.000 1.757 12 C CB -1.081 26.794 27.740 0.225 0.000 1.962 12 C HN -0.008 8.232 8.230 0.017 0.000 0.499 13 M N -3.195 116.604 119.600 0.332 0.000 2.659 13 M HA -0.098 4.716 4.480 0.557 0.000 0.243 13 M C 0.837 177.242 176.300 0.176 0.000 1.111 13 M CA -0.360 55.157 55.300 0.361 0.000 1.070 13 M CB -1.864 30.907 32.600 0.284 0.000 1.525 13 M HN -0.414 7.974 8.290 0.193 0.018 0.517 14 A N -0.117 122.770 122.820 0.111 0.000 1.878 14 A HA -0.108 4.231 4.320 0.032 0.000 0.213 14 A C 0.718 178.287 177.584 -0.026 0.000 1.192 14 A CA 2.550 54.607 52.037 0.033 0.000 0.619 14 A CB 0.126 19.136 19.000 0.017 0.000 0.837 14 A HN -0.404 7.611 8.150 0.131 0.213 0.446 15 C N -2.757 116.495 119.300 -0.080 0.000 2.735 15 C HA 0.042 4.400 4.460 -0.171 0.000 0.271 15 C C -0.357 174.412 174.990 -0.368 0.000 1.281 15 C CA 0.077 58.958 59.018 -0.229 0.000 1.719 15 C CB -0.956 26.598 27.740 -0.311 0.000 2.024 15 C HN 0.146 8.355 8.230 -0.037 0.000 0.566 16 H N -0.853 118.118 119.070 -0.166 0.000 2.570 16 H HA 0.122 4.373 4.556 -0.509 0.000 0.342 16 H C -1.618 173.472 175.328 -0.397 0.000 1.245 16 H CA -0.915 54.845 56.048 -0.480 0.000 1.318 16 H CB 2.901 32.128 29.762 -0.892 0.000 1.694 16 H HN -0.733 7.544 8.280 -0.006 0.000 0.592 17 A N -1.631 120.950 122.820 -0.398 0.000 2.456 17 A HA 0.234 4.529 4.320 -0.042 0.000 0.288 17 A C -0.142 177.330 177.584 -0.187 0.000 1.042 17 A CA -1.004 50.925 52.037 -0.180 0.000 0.738 17 A CB 2.951 21.872 19.000 -0.132 0.000 1.266 17 A HN 0.274 8.038 8.150 -0.645 0.000 0.407 18 I N 1.487 122.066 120.570 0.015 0.000 2.358 18 I HA -0.580 3.660 4.170 0.118 0.000 0.257 18 I C -0.044 176.036 176.117 -0.061 0.000 1.123 18 I CA 4.045 65.361 61.300 0.026 0.000 1.393 18 I CB -0.203 37.805 38.000 0.014 0.000 1.073 18 I HN 0.945 9.209 8.210 0.090 0.000 0.437 19 D N -9.098 111.253 120.400 -0.081 0.000 1.921 19 D HA 0.019 4.601 4.640 -0.097 0.000 0.470 19 D C -0.158 176.087 176.300 -0.090 0.000 0.957 19 D CA 0.418 54.368 54.000 -0.084 0.000 0.974 19 D CB 0.498 41.266 40.800 -0.053 0.000 1.682 19 D HN -0.302 7.975 8.370 -0.074 0.048 0.528 20 T N -1.511 112.995 114.554 -0.081 0.000 2.900 20 T HA -0.119 4.194 4.350 -0.062 0.000 0.307 20 T C -0.865 173.772 174.700 -0.105 0.000 1.065 20 T CA -0.469 61.586 62.100 -0.075 0.000 1.105 20 T CB 0.821 69.655 68.868 -0.056 0.000 0.979 20 T HN -0.639 7.560 8.240 -0.069 0.000 0.544 21 K N 5.338 125.683 120.400 -0.091 0.000 2.262 21 K HA -0.006 4.229 4.320 -0.142 0.000 0.282 21 K C -1.017 175.523 176.600 -0.100 0.000 1.066 21 K CA 0.085 56.308 56.287 -0.107 0.000 0.901 21 K CB 0.615 33.067 32.500 -0.079 0.000 1.089 21 K HN 0.251 8.459 8.250 -0.070 0.000 0.476 22 M N 5.223 124.746 119.600 -0.128 0.000 2.319 22 M HA 0.270 4.697 4.480 -0.088 0.000 0.215 22 M C 0.720 176.939 176.300 -0.134 0.000 1.410 22 M CA -0.050 55.179 55.300 -0.117 0.000 1.874 22 M CB 1.278 33.803 32.600 -0.125 0.000 1.141 22 M HN 0.185 8.379 8.290 -0.160 0.000 0.907 23 V N -0.465 119.345 119.914 -0.173 0.000 2.591 23 V HA -0.171 3.876 4.120 -0.122 0.000 0.249 23 V C 0.036 175.994 176.094 -0.227 0.000 1.053 23 V CA 1.820 64.013 62.300 -0.177 0.000 1.068 23 V CB 0.791 32.498 31.823 -0.194 0.000 0.689 23 V HN -0.037 8.040 8.190 -0.188 0.000 0.462 24 G N -3.140 105.449 108.800 -0.350 0.000 2.685 24 G HA2 0.580 4.398 3.960 -0.236 0.000 0.298 24 G HA3 0.580 4.223 3.960 -0.529 0.000 0.298 24 G C -3.766 170.969 174.900 -0.276 0.000 1.277 24 G CA -2.069 42.826 45.100 -0.342 0.000 0.986 24 G HN -0.495 7.560 8.290 -0.392 0.000 0.487 25 P HA -0.052 4.130 4.420 -0.398 0.000 0.271 25 P C -0.629 176.352 177.300 -0.531 0.000 1.216 25 P CA -0.470 62.264 63.100 -0.610 0.000 0.771 25 P CB 0.503 31.350 31.700 -1.421 0.000 0.864 26 A N 2.932 125.516 122.820 -0.392 0.000 2.614 26 A HA -0.250 3.996 4.320 -0.395 -0.163 0.231 26 A C 1.359 178.678 177.584 -0.441 0.000 1.076 26 A CA 1.195 53.009 52.037 -0.371 0.000 0.767 26 A CB 0.582 19.449 19.000 -0.223 0.000 1.012 26 A HN 0.211 8.174 8.150 -0.311 0.000 0.512 27 Y N 1.331 121.429 120.300 -0.338 0.000 2.092 27 Y HA -0.298 3.939 4.550 -0.521 0.000 0.282 27 Y C 2.602 178.309 175.900 -0.322 0.000 1.126 27 Y CA 2.559 60.398 58.100 -0.434 0.000 1.111 27 Y CB -0.085 38.052 38.460 -0.537 0.000 0.987 27 Y HN 0.140 8.076 8.280 -0.388 0.111 0.489 28 K N -0.990 119.365 120.400 -0.075 0.000 2.074 28 K HA -0.405 3.864 4.320 -0.085 0.000 0.209 28 K C 2.210 178.773 176.600 -0.062 0.000 1.048 28 K CA 3.668 59.908 56.287 -0.079 0.000 0.926 28 K CB -0.409 32.049 32.500 -0.071 0.000 0.713 28 K HN -0.696 7.519 8.250 -0.058 0.000 0.444 29 D N -1.295 119.049 120.400 -0.093 0.000 2.123 29 D HA -0.249 4.381 4.640 -0.016 0.000 0.196 29 D C 2.535 178.815 176.300 -0.034 0.000 0.992 29 D CA 3.210 57.169 54.000 -0.068 0.000 0.833 29 D CB -0.709 40.013 40.800 -0.131 0.000 0.954 29 D HN -0.132 8.162 8.370 -0.122 0.004 0.455 30 V N -1.004 118.814 119.914 -0.160 0.000 2.392 30 V HA -0.423 3.732 4.120 0.059 0.000 0.249 30 V C 1.621 177.788 176.094 0.123 0.000 1.059 30 V CA 4.455 66.719 62.300 -0.060 0.000 1.051 30 V CB -0.365 31.321 31.823 -0.227 0.000 0.658 30 V HN -0.132 7.812 8.190 -0.243 0.100 0.455 31 A N -2.070 120.787 122.820 0.061 0.000 2.066 31 A HA -0.144 4.269 4.320 0.153 0.000 0.218 31 A C 1.260 178.922 177.584 0.131 0.000 1.157 31 A CA 2.600 54.699 52.037 0.103 0.000 0.670 31 A CB -0.881 18.138 19.000 0.033 0.000 0.804 31 A HN -0.462 7.578 8.150 -0.004 0.107 0.453 32 A N -1.615 121.273 122.820 0.113 0.000 2.014 32 A HA -0.202 4.171 4.320 0.087 0.000 0.218 32 A C 1.378 179.062 177.584 0.166 0.000 1.163 32 A CA 2.394 54.498 52.037 0.111 0.000 0.652 32 A CB -0.385 18.662 19.000 0.078 0.000 0.808 32 A HN -0.461 7.577 8.150 0.085 0.163 0.449 33 K N -2.373 118.181 120.400 0.257 0.000 2.166 33 K HA -0.157 4.290 4.320 0.213 0.000 0.201 33 K C 1.650 178.509 176.600 0.431 0.000 1.052 33 K CA 1.853 58.325 56.287 0.307 0.000 0.969 33 K CB 0.688 33.414 32.500 0.377 0.000 0.761 33 K HN -0.610 7.789 8.250 0.281 0.020 0.459 34 Y N -2.586 117.782 120.300 0.114 0.000 2.466 34 Y HA -0.034 4.529 4.550 0.021 0.000 0.272 34 Y C -1.005 174.927 175.900 0.055 0.000 1.169 34 Y CA -0.863 57.278 58.100 0.068 0.000 1.285 34 Y CB 0.191 38.723 38.460 0.120 0.000 1.078 34 Y HN -0.564 8.004 8.280 0.479 0.000 0.523 35 A N 0.250 123.197 122.820 0.211 0.000 2.567 35 A HA -0.235 4.154 4.320 0.114 0.000 0.240 35 A C 0.624 178.249 177.584 0.068 0.000 1.053 35 A CA 1.887 53.994 52.037 0.117 0.000 0.755 35 A CB -0.533 18.523 19.000 0.093 0.000 0.978 35 A HN -0.484 7.744 8.150 0.234 0.063 0.507 36 G N 3.519 112.347 108.800 0.046 0.000 2.284 36 G HA2 -0.101 3.868 3.960 0.015 0.000 0.201 36 G HA3 -0.101 3.864 3.960 0.008 0.000 0.201 36 G C -0.051 174.848 174.900 -0.002 0.000 0.998 36 G CA -0.367 44.742 45.100 0.015 0.000 0.651 36 G HN 0.093 8.416 8.290 0.054 0.000 0.489 37 Q N 1.917 121.718 119.800 0.001 0.000 2.392 37 Q HA 0.009 4.314 4.340 -0.059 0.000 0.262 37 Q C 0.569 176.568 176.000 -0.001 0.000 1.003 37 Q CA 0.021 55.809 55.803 -0.025 0.000 0.888 37 Q CB 0.954 29.679 28.738 -0.021 0.000 1.260 37 Q HN -0.350 7.867 8.270 0.029 0.071 0.435 38 A N 4.564 127.375 122.820 -0.015 0.000 3.117 38 A HA 0.034 4.358 4.320 0.005 0.000 0.255 38 A C -0.683 176.910 177.584 0.014 0.000 1.583 38 A CA 0.041 52.078 52.037 -0.001 0.000 1.234 38 A CB -2.013 16.979 19.000 -0.014 0.000 1.076 38 A HN 0.472 8.600 8.150 -0.037 0.000 0.653 39 G N -0.417 108.404 108.800 0.035 0.000 2.678 39 G HA2 -0.211 3.786 3.960 0.061 0.000 0.175 39 G HA3 -0.211 3.780 3.960 0.050 0.000 0.175 39 G C -0.923 174.035 174.900 0.095 0.000 1.078 39 G CA -0.356 44.779 45.100 0.058 0.000 0.864 39 G HN -0.464 7.762 8.290 0.038 0.088 0.521 40 A N -0.214 122.677 122.820 0.119 0.000 2.167 40 A HA -0.193 4.255 4.320 0.213 0.000 0.214 40 A C 0.632 178.350 177.584 0.223 0.000 1.151 40 A CA 2.313 54.472 52.037 0.203 0.000 0.735 40 A CB -0.013 19.135 19.000 0.248 0.000 0.802 40 A HN 0.304 8.516 8.150 0.102 0.000 0.467 41 E N -1.996 118.297 120.200 0.155 0.000 2.158 41 E HA -0.337 4.096 4.350 0.137 0.000 0.191 41 E C 1.031 177.706 176.600 0.125 0.000 0.982 41 E CA 2.436 58.914 56.400 0.130 0.000 0.823 41 E CB -1.445 28.311 29.700 0.094 0.000 0.766 41 E HN 0.176 8.561 8.360 0.127 0.052 0.468 42 A N 0.611 123.510 122.820 0.131 0.000 1.854 42 A HA -0.275 4.100 4.320 0.091 0.000 0.214 42 A C 1.434 179.115 177.584 0.161 0.000 1.192 42 A CA 2.803 54.914 52.037 0.122 0.000 0.611 42 A CB -0.449 18.619 19.000 0.113 0.000 0.832 42 A HN -0.699 7.510 8.150 0.130 0.019 0.442 43 Y N -0.274 120.067 120.300 0.069 0.000 2.293 43 Y HA -0.279 4.308 4.550 0.061 0.000 0.291 43 Y C 1.737 177.702 175.900 0.108 0.000 1.137 43 Y CA 2.746 60.892 58.100 0.076 0.000 1.202 43 Y CB 0.011 38.511 38.460 0.067 0.000 0.990 43 Y HN -0.825 7.641 8.280 0.311 0.000 0.537 44 L N -1.903 119.400 121.223 0.133 0.000 2.079 44 L HA -0.536 3.839 4.340 0.059 0.000 0.210 44 L C 1.930 178.805 176.870 0.008 0.000 1.081 44 L CA 2.746 57.633 54.840 0.078 0.000 0.752 44 L CB -0.516 41.642 42.059 0.164 0.000 0.896 44 L HN -0.164 8.199 8.230 0.245 0.013 0.433 45 A N -1.905 120.930 122.820 0.025 0.000 1.930 45 A HA -0.309 4.130 4.320 0.027 -0.103 0.217 45 A C 2.244 179.810 177.584 -0.031 0.000 1.175 45 A CA 2.712 54.758 52.037 0.014 0.000 0.627 45 A CB -0.659 18.360 19.000 0.033 0.000 0.815 45 A HN -0.364 7.706 8.150 0.060 0.116 0.443 46 Q N -2.717 117.034 119.800 -0.082 0.000 2.230 46 Q HA -0.257 4.052 4.340 -0.052 0.000 0.202 46 Q C 2.631 178.532 176.000 -0.165 0.000 0.963 46 Q CA 3.075 58.809 55.803 -0.114 0.000 0.866 46 Q CB -0.016 28.644 28.738 -0.130 0.000 0.931 46 Q HN -0.509 7.613 8.270 -0.080 0.100 0.452 47 R N -3.030 117.323 120.500 -0.245 0.000 2.276 47 R HA -0.047 4.205 4.340 -0.147 0.000 0.196 47 R C 1.356 177.636 176.300 -0.033 0.000 0.961 47 R CA 0.070 56.070 56.100 -0.167 0.000 1.024 47 R CB -0.322 29.838 30.300 -0.232 0.000 0.940 47 R HN -0.242 7.732 8.270 -0.292 0.121 0.480 48 I N -0.031 120.531 120.570 -0.013 0.000 3.035 48 I HA -0.191 4.022 4.170 0.071 0.000 0.271 48 I C 1.527 177.659 176.117 0.025 0.000 1.190 48 I CA 2.710 64.033 61.300 0.040 0.000 1.472 48 I CB 0.238 38.272 38.000 0.055 0.000 1.116 48 I HN -0.082 7.927 8.210 -0.040 0.177 0.443 49 K N -2.154 118.247 120.400 0.003 0.000 2.400 49 K HA -0.126 4.199 4.320 0.008 0.000 0.194 49 K C 0.018 176.620 176.600 0.003 0.000 1.033 49 K CA 1.921 58.210 56.287 0.003 0.000 1.021 49 K CB 0.381 32.879 32.500 -0.003 0.000 0.808 49 K HN -0.422 7.820 8.250 -0.014 0.000 0.505 50 N N -4.241 114.459 118.700 -0.000 0.000 2.168 50 N HA 0.025 4.769 4.740 0.008 0.000 0.216 50 N C -0.646 174.872 175.510 0.015 0.000 1.259 50 N CA -0.628 52.425 53.050 0.004 0.000 0.902 50 N CB 2.567 41.052 38.487 -0.004 0.000 1.079 50 N HN -0.796 7.535 8.380 -0.008 0.044 0.507 51 G N -0.912 107.901 108.800 0.022 0.000 2.960 51 G HA2 -0.323 3.786 3.960 0.062 0.000 0.267 51 G HA3 -0.323 3.804 3.960 0.046 -0.140 0.267 51 G C -1.864 173.061 174.900 0.042 0.000 1.492 51 G CA 0.504 45.630 45.100 0.044 0.000 0.953 51 G HN -0.310 7.902 8.290 0.016 0.088 0.555 52 S N -3.518 112.219 115.700 0.061 0.000 2.719 52 S HA -0.007 4.492 4.470 0.047 0.000 0.272 52 S C -1.974 172.674 174.600 0.080 0.000 0.964 52 S CA -0.672 57.564 58.200 0.059 0.000 0.944 52 S CB 1.518 64.749 63.200 0.051 0.000 1.199 52 S HN -0.536 7.907 8.310 0.076 -0.087 0.461 53 Q N -0.463 119.378 119.800 0.069 0.000 2.547 53 Q HA 0.219 4.617 4.340 0.097 0.000 0.181 53 Q C 0.493 176.537 176.000 0.073 0.000 1.005 53 Q CA -0.391 55.458 55.803 0.077 0.000 1.005 53 Q CB 1.232 30.004 28.738 0.056 0.000 1.574 53 Q HN 0.139 8.442 8.270 0.056 0.000 0.499 54 G N -0.482 108.355 108.800 0.062 0.000 2.212 54 G HA2 -0.339 3.642 3.960 0.035 0.000 0.267 54 G HA3 -0.339 3.645 3.960 0.040 0.000 0.267 54 G C -0.480 174.440 174.900 0.033 0.000 1.002 54 G CA 1.591 46.717 45.100 0.043 0.000 0.729 54 G HN 0.260 8.588 8.290 0.063 0.000 0.517 55 V N -2.851 117.095 119.914 0.053 0.000 2.602 55 V HA -0.123 3.975 4.120 -0.037 0.000 0.235 55 V C 0.727 176.683 176.094 -0.230 0.000 1.087 55 V CA 2.531 64.820 62.300 -0.019 0.000 1.117 55 V CB 0.778 32.693 31.823 0.154 0.000 0.820 55 V HN -0.605 7.585 8.190 0.094 0.057 0.490 56 W N -2.498 118.837 121.300 0.058 0.000 3.063 56 W HA 0.097 4.784 4.660 0.044 0.000 0.246 56 W C -0.258 176.279 176.519 0.029 0.000 1.145 56 W CA 0.165 57.532 57.345 0.035 0.000 1.510 56 W CB 1.738 31.205 29.460 0.012 0.000 0.904 56 W HN 0.020 8.386 8.180 0.312 0.000 0.679 57 G N -3.343 105.603 108.800 0.244 0.000 2.606 57 G HA2 0.295 4.323 3.960 0.114 0.000 0.300 57 G HA3 0.295 4.335 3.960 0.133 0.000 0.300 57 G C -2.425 172.534 174.900 0.098 0.000 1.360 57 G CA -0.368 44.816 45.100 0.140 0.000 0.783 57 G HN -0.736 7.711 8.290 0.262 0.000 0.484 58 P HA 0.084 4.533 4.420 0.048 0.000 0.244 58 P C -1.223 176.105 177.300 0.046 0.000 1.211 58 P CA 0.576 63.706 63.100 0.049 0.000 0.760 58 P CB 0.352 32.074 31.700 0.036 0.000 0.961 59 I N -0.116 120.487 120.570 0.054 0.000 2.377 59 I HA 0.174 4.360 4.170 0.027 0.000 0.282 59 I C -2.063 174.085 176.117 0.052 0.000 1.091 59 I CA -2.978 58.344 61.300 0.038 0.000 1.207 59 I CB -0.078 37.934 38.000 0.020 0.000 1.429 59 I HN -0.630 7.512 8.210 0.071 0.111 0.491 60 P HA -0.184 4.494 4.420 0.084 -0.208 0.262 60 P C -0.886 176.445 177.300 0.051 0.000 1.182 60 P CA -0.526 62.610 63.100 0.061 0.000 0.761 60 P CB 0.391 32.118 31.700 0.046 0.000 0.795 61 M N 5.344 124.987 119.600 0.071 0.000 2.219 61 M HA 0.292 4.788 4.480 0.027 0.000 0.353 61 M C -2.207 174.119 176.300 0.042 0.000 1.304 61 M CA -2.221 53.113 55.300 0.056 0.000 1.115 61 M CB 0.665 33.327 32.600 0.103 0.000 1.664 61 M HN 0.061 8.343 8.290 0.100 0.069 0.459 62 P HA 0.162 4.593 4.420 0.019 0.000 0.267 62 P C -2.271 175.045 177.300 0.027 0.000 1.205 62 P CA -1.792 61.321 63.100 0.020 0.000 0.765 62 P CB -1.031 30.674 31.700 0.009 0.000 0.828 63 P HA -0.170 4.277 4.420 0.026 -0.011 0.265 63 P C -1.202 176.109 177.300 0.018 0.000 1.193 63 P CA 0.052 63.165 63.100 0.021 0.000 0.765 63 P CB 0.575 32.284 31.700 0.015 0.000 0.823 64 N N 3.055 121.766 118.700 0.019 0.000 2.432 64 N HA 0.123 4.869 4.740 0.011 0.000 0.292 64 N C -0.119 175.395 175.510 0.006 0.000 1.193 64 N CA -1.178 51.880 53.050 0.013 0.000 0.878 64 N CB 3.149 41.648 38.487 0.020 0.000 1.252 64 N HN -0.269 8.124 8.380 0.023 0.000 0.520 65 A N 0.125 122.945 122.820 -0.000 0.000 2.648 65 A HA 0.127 4.446 4.320 -0.002 0.000 0.269 65 A C -0.874 176.705 177.584 -0.009 0.000 1.392 65 A CA -0.443 51.591 52.037 -0.004 0.000 1.019 65 A CB -0.825 18.172 19.000 -0.006 0.000 1.009 65 A HN 0.307 8.456 8.150 -0.001 0.000 0.565 66 V N -4.286 115.623 119.914 -0.008 0.000 2.439 66 V HA -0.069 4.036 4.120 -0.023 0.000 0.271 66 V C -0.024 176.063 176.094 -0.011 0.000 1.040 66 V CA -0.339 61.951 62.300 -0.016 0.000 1.002 66 V CB 0.090 31.904 31.823 -0.016 0.000 1.000 66 V HN -0.627 7.449 8.190 -0.003 0.112 0.477 67 S N 6.556 122.248 115.700 -0.014 0.000 2.586 67 S HA -0.200 4.266 4.470 -0.006 0.000 0.256 67 S C 0.805 175.402 174.600 -0.005 0.000 1.392 67 S CA 0.702 58.897 58.200 -0.009 0.000 0.983 67 S CB 1.186 64.379 63.200 -0.012 0.000 0.897 67 S HN 0.262 8.561 8.310 -0.019 0.000 0.566 68 D N 0.350 120.749 120.400 -0.001 0.000 2.144 68 D HA -0.222 4.421 4.640 0.005 0.000 0.200 68 D C 1.894 178.197 176.300 0.005 0.000 0.978 68 D CA 3.567 57.569 54.000 0.004 0.000 0.833 68 D CB 0.014 40.819 40.800 0.008 0.000 0.961 68 D HN 0.488 8.858 8.370 -0.000 0.000 0.470 69 D N -1.742 118.659 120.400 0.001 0.000 2.178 69 D HA -0.136 4.508 4.640 0.007 0.000 0.202 69 D C 2.261 178.557 176.300 -0.007 0.000 0.974 69 D CA 2.777 56.778 54.000 0.000 0.000 0.841 69 D CB -0.338 40.460 40.800 -0.003 0.000 0.953 69 D HN 0.077 8.446 8.370 -0.001 0.000 0.478 70 E N -1.231 118.959 120.200 -0.016 0.000 2.107 70 E HA -0.283 4.042 4.350 -0.042 0.000 0.191 70 E C 1.859 178.442 176.600 -0.027 0.000 0.982 70 E CA 2.811 59.191 56.400 -0.033 0.000 0.809 70 E CB -0.170 29.506 29.700 -0.040 0.000 0.756 70 E HN 0.040 8.378 8.360 -0.014 0.013 0.459 71 A N -1.220 121.594 122.820 -0.009 0.000 2.066 71 A HA -0.299 4.024 4.320 0.005 0.000 0.218 71 A C 1.748 179.346 177.584 0.024 0.000 1.157 71 A CA 2.734 54.775 52.037 0.007 0.000 0.670 71 A CB -0.781 18.225 19.000 0.009 0.000 0.804 71 A HN 0.055 8.201 8.150 -0.008 0.000 0.453 72 Q N -0.846 118.967 119.800 0.022 0.000 2.083 72 Q HA -0.236 4.132 4.340 0.047 0.000 0.198 72 Q C 2.400 178.426 176.000 0.044 0.000 0.969 72 Q CA 3.278 59.103 55.803 0.037 0.000 0.838 72 Q CB 0.420 29.175 28.738 0.029 0.000 0.900 72 Q HN -0.278 7.856 8.270 0.012 0.143 0.436 73 T N 2.699 117.268 114.554 0.026 0.000 2.951 73 T HA -0.284 4.096 4.350 0.050 0.000 0.268 73 T C 2.027 176.768 174.700 0.068 0.000 1.073 73 T CA 4.450 66.570 62.100 0.033 0.000 1.134 73 T CB -0.276 68.586 68.868 -0.011 0.000 0.884 73 T HN -0.478 7.767 8.240 0.009 0.000 0.479 74 L N 0.355 121.603 121.223 0.041 0.000 2.156 74 L HA -0.288 4.091 4.340 0.064 0.000 0.208 74 L C 1.530 178.513 176.870 0.188 0.000 1.095 74 L CA 2.872 57.767 54.840 0.092 0.000 0.770 74 L CB -0.741 41.333 42.059 0.025 0.000 0.914 74 L HN -0.310 7.793 8.230 0.016 0.136 0.439 75 A N -0.121 122.771 122.820 0.121 0.000 1.854 75 A HA -0.319 4.064 4.320 0.106 0.000 0.214 75 A C 1.291 178.930 177.584 0.091 0.000 1.192 75 A CA 3.402 55.503 52.037 0.107 0.000 0.611 75 A CB -0.509 18.550 19.000 0.098 0.000 0.832 75 A HN -0.159 7.920 8.150 0.091 0.125 0.442 76 K N -3.052 117.404 120.400 0.094 0.000 2.280 76 K HA -0.315 4.036 4.320 0.051 0.000 0.202 76 K C 2.057 178.699 176.600 0.070 0.000 1.047 76 K CA 2.527 58.857 56.287 0.070 0.000 0.942 76 K CB -0.517 32.025 32.500 0.070 0.000 0.739 76 K HN -0.502 7.805 8.250 0.095 0.000 0.457 77 W N 0.697 121.935 121.300 -0.104 0.000 2.409 77 W HA -0.307 4.277 4.660 -0.125 0.000 0.299 77 W C 1.140 177.512 176.519 -0.246 0.000 1.203 77 W CA 3.610 60.856 57.345 -0.164 0.000 1.298 77 W CB 0.145 29.489 29.460 -0.194 0.000 1.127 77 W HN -0.490 7.695 8.180 0.248 0.144 0.528 78 I N -1.571 118.744 120.570 -0.426 0.000 2.179 78 I HA -0.597 2.716 4.170 -1.428 0.000 0.242 78 I C 2.295 178.183 176.117 -0.382 0.000 1.088 78 I CA 4.306 65.182 61.300 -0.707 0.000 1.357 78 I CB -0.208 37.609 38.000 -0.305 0.000 1.051 78 I HN -0.685 7.494 8.210 -0.052 0.000 0.409 79 L N -2.827 118.288 121.223 -0.179 0.000 2.549 79 L HA -0.169 4.128 4.340 -0.072 0.000 0.229 79 L C 0.949 177.749 176.870 -0.117 0.000 1.158 79 L CA 2.379 57.164 54.840 -0.092 0.000 0.842 79 L CB -0.077 41.978 42.059 -0.008 0.000 0.952 79 L HN -0.353 7.807 8.230 -0.117 0.000 0.452 80 S N -3.492 112.096 115.700 -0.186 0.000 2.523 80 S HA 0.045 4.459 4.470 -0.093 0.000 0.217 80 S C 0.036 174.501 174.600 -0.226 0.000 0.996 80 S CA -0.544 57.567 58.200 -0.149 0.000 0.921 80 S CB 0.404 63.553 63.200 -0.085 0.000 0.829 80 S HN -0.665 7.289 8.310 -0.259 0.201 0.495 81 Q N 1.812 121.374 119.800 -0.396 0.000 2.839 81 Q HA -0.180 3.892 4.340 -0.447 0.000 0.229 81 Q C 0.025 175.912 176.000 -0.188 0.000 1.140 81 Q CA 0.630 56.192 55.803 -0.402 0.000 1.077 81 Q CB 0.537 28.974 28.738 -0.501 0.000 1.335 81 Q HN -0.722 7.093 8.270 -0.478 0.169 0.610 82 K N 0.000 120.322 120.400 -0.131 0.000 2.780 82 K HA 0.000 4.283 4.320 -0.061 0.000 0.191 82 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 82 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 82 K HN 0.000 8.167 8.250 -0.138 0.000 0.543