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 2a9h_1_B DATA FIRST_RESID 23 DATA SEQUENCE ALHWRAAGAA TVLLVIVLLA GSYLAVLAER GAPGAALISY PDALWWSVET DATA SEQUENCE ATTVGYGDLY PVTLWGRCVA VVVMVAGITS YGLVFAAVAT WFVGREQ 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 23 A HA 0.000 4.388 4.320 0.114 0.000 0.244 23 A C 0.000 177.623 177.584 0.066 0.000 1.274 23 A CA 0.000 52.070 52.037 0.056 0.000 0.836 23 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 24 L N -0.327 120.938 121.223 0.070 0.000 1.728 24 L HA 0.074 4.444 4.340 0.051 0.000 0.193 24 L C -0.605 176.331 176.870 0.110 0.000 1.247 24 L CA 1.408 56.300 54.840 0.087 0.000 1.304 24 L CB 0.022 42.151 42.059 0.116 0.000 2.616 24 L HN 0.441 8.671 8.230 0.002 0.000 0.504 25 H N -2.129 117.044 119.070 0.172 0.000 2.422 25 H HA -0.264 4.397 4.556 0.174 0.000 0.298 25 H C 1.339 176.893 175.328 0.376 0.000 1.098 25 H CA 3.132 59.325 56.048 0.241 0.000 1.315 25 H CB -0.352 29.568 29.762 0.264 0.000 1.382 25 H HN 0.184 8.736 8.280 0.452 0.000 0.523 26 W N -0.221 120.728 121.300 -0.584 0.000 2.463 26 W HA -0.174 4.336 4.660 -0.249 0.000 0.316 26 W C 1.553 177.961 176.519 -0.184 0.000 1.170 26 W CA 2.575 59.695 57.345 -0.375 0.000 1.355 26 W CB 0.113 29.293 29.460 -0.467 0.000 1.159 26 W HN -0.112 7.721 8.180 -0.537 0.025 0.487 27 R N -0.955 119.573 120.500 0.047 0.000 2.080 27 R HA -0.424 3.890 4.340 -0.043 0.000 0.236 27 R C 1.492 177.774 176.300 -0.030 0.000 1.137 27 R CA 2.616 58.709 56.100 -0.012 0.000 0.943 27 R CB -1.172 29.131 30.300 0.004 0.000 0.846 27 R HN -0.119 8.194 8.270 0.072 0.000 0.431 28 A N -2.108 120.715 122.820 0.004 0.000 1.927 28 A HA -0.300 4.017 4.320 -0.006 0.000 0.220 28 A C 2.012 179.583 177.584 -0.021 0.000 1.185 28 A CA 3.069 55.109 52.037 0.006 0.000 0.639 28 A CB -1.119 17.908 19.000 0.046 0.000 0.820 28 A HN 0.475 8.538 8.150 0.027 0.104 0.451 29 A N -1.684 121.119 122.820 -0.028 0.000 1.897 29 A HA -0.277 4.020 4.320 -0.038 0.000 0.215 29 A C 2.034 179.541 177.584 -0.128 0.000 1.181 29 A CA 2.630 54.626 52.037 -0.069 0.000 0.620 29 A CB -0.426 18.522 19.000 -0.086 0.000 0.821 29 A HN -0.649 7.494 8.150 -0.003 0.005 0.443 30 G N -2.321 106.375 108.800 -0.173 0.000 2.422 30 G HA2 -0.358 3.484 3.960 -0.197 0.000 0.218 30 G HA3 -0.358 3.487 3.960 -0.191 0.000 0.218 30 G C 1.246 176.073 174.900 -0.122 0.000 1.146 30 G CA 1.535 46.529 45.100 -0.176 0.000 0.769 30 G HN 0.172 8.286 8.290 -0.181 0.067 0.547 31 A N 1.707 124.470 122.820 -0.095 0.000 1.929 31 A HA -0.109 4.163 4.320 -0.080 0.000 0.216 31 A C 2.074 179.604 177.584 -0.090 0.000 1.176 31 A CA 2.477 54.466 52.037 -0.080 0.000 0.628 31 A CB -0.672 18.293 19.000 -0.059 0.000 0.816 31 A HN 0.530 8.522 8.150 -0.087 0.106 0.444 32 A N -1.032 121.734 122.820 -0.091 0.000 1.958 32 A HA -0.361 3.902 4.320 -0.096 0.000 0.221 32 A C 1.643 179.138 177.584 -0.149 0.000 1.178 32 A CA 2.784 54.757 52.037 -0.107 0.000 0.642 32 A CB -0.809 18.134 19.000 -0.095 0.000 0.816 32 A HN -0.114 7.987 8.150 -0.082 0.000 0.453 33 T N -0.291 114.171 114.554 -0.154 0.000 2.759 33 T HA -0.440 3.759 4.350 -0.252 0.000 0.269 33 T C 1.980 176.585 174.700 -0.158 0.000 1.042 33 T CA 4.708 66.699 62.100 -0.181 0.000 1.140 33 T CB -0.693 68.088 68.868 -0.145 0.000 0.864 33 T HN -0.661 7.486 8.240 -0.135 0.012 0.455 34 V N 1.287 121.126 119.914 -0.124 0.000 2.295 34 V HA -0.500 3.559 4.120 -0.101 0.000 0.246 34 V C 1.478 177.505 176.094 -0.112 0.000 1.049 34 V CA 4.165 66.401 62.300 -0.105 0.000 1.024 34 V CB -0.356 31.416 31.823 -0.086 0.000 0.648 34 V HN -0.227 7.760 8.190 -0.115 0.134 0.447 35 L N -2.216 118.938 121.223 -0.116 0.000 1.971 35 L HA -0.426 3.855 4.340 -0.098 0.000 0.215 35 L C 1.979 178.767 176.870 -0.137 0.000 1.072 35 L CA 3.575 58.346 54.840 -0.115 0.000 0.758 35 L CB -0.612 41.381 42.059 -0.110 0.000 0.889 35 L HN -0.890 7.272 8.230 -0.114 0.000 0.433 36 L N -1.845 119.270 121.223 -0.179 0.000 2.081 36 L HA -0.423 3.802 4.340 -0.193 0.000 0.212 36 L C 1.937 178.703 176.870 -0.172 0.000 1.080 36 L CA 3.037 57.751 54.840 -0.211 0.000 0.754 36 L CB -0.362 41.498 42.059 -0.332 0.000 0.893 36 L HN -0.594 7.518 8.230 -0.195 0.000 0.433 37 V N -0.595 119.228 119.914 -0.152 0.000 2.295 37 V HA -0.498 3.554 4.120 -0.112 0.000 0.246 37 V C 1.855 177.886 176.094 -0.105 0.000 1.049 37 V CA 4.134 66.364 62.300 -0.117 0.000 1.024 37 V CB -0.519 31.244 31.823 -0.100 0.000 0.648 37 V HN -0.615 7.381 8.190 -0.158 0.100 0.447 38 I N -0.723 119.784 120.570 -0.105 0.000 2.090 38 I HA -0.587 3.523 4.170 -0.099 0.000 0.236 38 I C 1.778 177.835 176.117 -0.100 0.000 1.064 38 I CA 4.708 65.949 61.300 -0.099 0.000 1.324 38 I CB -0.263 37.683 38.000 -0.090 0.000 1.044 38 I HN -0.216 7.854 8.210 -0.108 0.075 0.399 39 V N -0.962 118.890 119.914 -0.103 0.000 2.439 39 V HA -0.590 3.478 4.120 -0.086 0.000 0.253 39 V C 2.124 178.150 176.094 -0.114 0.000 1.074 39 V CA 4.183 66.422 62.300 -0.102 0.000 1.076 39 V CB -0.616 31.140 31.823 -0.111 0.000 0.664 39 V HN -0.231 7.896 8.190 -0.106 0.000 0.461 40 L N -0.962 120.185 121.223 -0.126 0.000 1.955 40 L HA -0.472 3.753 4.340 -0.191 0.000 0.213 40 L C 2.495 179.315 176.870 -0.084 0.000 1.072 40 L CA 3.350 58.108 54.840 -0.138 0.000 0.755 40 L CB -0.247 41.738 42.059 -0.123 0.000 0.888 40 L HN -0.581 7.460 8.230 -0.125 0.114 0.432 41 L N -2.424 118.764 121.223 -0.058 0.000 1.989 41 L HA -0.470 3.919 4.340 0.081 0.000 0.211 41 L C 1.947 178.816 176.870 -0.002 0.000 1.071 41 L CA 3.831 58.657 54.840 -0.023 0.000 0.749 41 L CB -0.769 41.212 42.059 -0.129 0.000 0.890 41 L HN -0.720 7.463 8.230 -0.078 0.000 0.431 42 A N -1.990 120.792 122.820 -0.064 0.000 1.859 42 A HA -0.440 3.845 4.320 -0.059 0.000 0.218 42 A C 2.112 179.740 177.584 0.073 0.000 1.209 42 A CA 3.450 55.472 52.037 -0.025 0.000 0.639 42 A CB -1.218 17.755 19.000 -0.046 0.000 0.835 42 A HN 0.064 8.159 8.150 -0.091 0.000 0.450 43 G N -2.504 106.308 108.800 0.020 0.000 2.529 43 G HA2 -0.486 3.514 3.960 0.067 0.000 0.219 43 G HA3 -0.486 3.437 3.960 -0.062 0.000 0.219 43 G C 1.378 176.366 174.900 0.146 0.000 1.177 43 G CA 2.194 47.315 45.100 0.035 0.000 0.773 43 G HN 0.106 8.270 8.290 -0.034 0.105 0.573 44 S N 4.245 120.015 115.700 0.117 0.000 2.369 44 S HA -0.352 4.311 4.470 0.321 0.000 0.225 44 S C 2.195 177.060 174.600 0.442 0.000 1.043 44 S CA 4.284 62.657 58.200 0.287 0.000 1.074 44 S CB -0.024 63.340 63.200 0.274 0.000 0.962 44 S HN -0.266 8.059 8.310 0.025 0.000 0.433 45 Y N 0.476 120.904 120.300 0.214 0.000 2.224 45 Y HA -0.287 4.549 4.550 0.476 0.000 0.289 45 Y C 2.259 178.319 175.900 0.267 0.000 1.146 45 Y CA 3.137 61.386 58.100 0.248 0.000 1.182 45 Y CB -0.303 38.162 38.460 0.008 0.000 0.983 45 Y HN -0.251 8.424 8.280 0.658 0.000 0.524 46 L N -0.608 120.843 121.223 0.380 0.000 2.017 46 L HA -0.469 4.079 4.340 0.347 0.000 0.208 46 L C 2.024 179.152 176.870 0.429 0.000 1.073 46 L CA 3.290 58.343 54.840 0.354 0.000 0.745 46 L CB -0.216 41.999 42.059 0.260 0.000 0.894 46 L HN 0.349 8.583 8.230 0.346 0.203 0.432 47 A N -1.639 121.432 122.820 0.418 0.000 1.897 47 A HA -0.240 4.354 4.320 0.456 0.000 0.215 47 A C 1.988 179.731 177.584 0.264 0.000 1.181 47 A CA 3.011 55.292 52.037 0.406 0.000 0.620 47 A CB -0.616 18.701 19.000 0.528 0.000 0.821 47 A HN 0.518 8.806 8.150 0.409 0.107 0.443 48 V N 0.535 120.604 119.914 0.258 0.000 2.231 48 V HA -0.376 4.015 4.120 0.026 -0.256 0.250 48 V C 2.568 178.695 176.094 0.055 0.000 1.058 48 V CA 4.597 66.959 62.300 0.103 0.000 1.022 48 V CB -0.377 31.489 31.823 0.073 0.000 0.640 48 V HN 0.140 8.543 8.190 0.355 0.000 0.445 49 L N -4.505 116.799 121.223 0.135 0.000 2.137 49 L HA -0.284 4.082 4.340 0.043 0.000 0.213 49 L C 0.679 177.543 176.870 -0.011 0.000 1.085 49 L CA 3.286 58.170 54.840 0.073 0.000 0.760 49 L CB -1.232 40.898 42.059 0.119 0.000 0.893 49 L HN -0.496 7.875 8.230 0.235 0.000 0.434 50 A N -1.253 121.577 122.820 0.016 0.000 1.864 50 A HA -0.185 4.039 4.320 -0.160 0.000 0.213 50 A C 1.904 179.468 177.584 -0.033 0.000 1.266 50 A CA 1.791 53.795 52.037 -0.055 0.000 0.612 50 A CB -0.070 18.949 19.000 0.032 0.000 0.940 50 A HN -0.516 7.555 8.150 0.118 0.150 0.463 51 E N -0.573 119.626 120.200 -0.002 0.000 2.187 51 E HA -0.385 3.928 4.350 -0.063 0.000 0.199 51 E C 2.679 179.226 176.600 -0.089 0.000 1.004 51 E CA 2.651 59.012 56.400 -0.065 0.000 0.813 51 E CB -0.442 29.184 29.700 -0.123 0.000 0.736 51 E HN 0.279 8.576 8.360 0.058 0.098 0.468 52 R N -0.046 120.404 120.500 -0.084 0.000 2.113 52 R HA -0.346 3.923 4.340 -0.119 0.000 0.244 52 R C 1.343 177.590 176.300 -0.088 0.000 1.142 52 R CA 2.431 58.470 56.100 -0.101 0.000 0.953 52 R CB -0.104 30.133 30.300 -0.106 0.000 0.860 52 R HN 0.256 8.353 8.270 -0.060 0.137 0.438 53 G N -2.644 106.108 108.800 -0.079 0.000 4.294 53 G HA2 0.115 4.034 3.960 -0.069 0.000 0.301 53 G HA3 0.115 4.031 3.960 -0.073 0.000 0.301 53 G C -1.122 173.738 174.900 -0.068 0.000 1.321 53 G CA -0.457 44.599 45.100 -0.073 0.000 1.190 53 G HN -0.452 7.699 8.290 -0.079 0.092 0.600 54 A N 1.048 123.826 122.820 -0.069 0.000 2.876 54 A HA 0.407 4.696 4.320 -0.051 0.000 0.309 54 A C -2.982 174.561 177.584 -0.067 0.000 1.168 54 A CA -1.934 50.067 52.037 -0.060 0.000 0.762 54 A CB 0.427 19.396 19.000 -0.052 0.000 1.262 54 A HN -0.398 7.629 8.150 -0.078 0.076 0.435 55 P HA -0.167 4.214 4.420 -0.066 0.000 0.250 55 P C -0.401 176.866 177.300 -0.055 0.000 1.161 55 P CA 1.074 64.141 63.100 -0.056 0.000 0.863 55 P CB -0.555 31.122 31.700 -0.039 0.000 0.827 56 G N 2.509 111.258 108.800 -0.085 0.000 4.081 56 G HA2 -0.077 3.857 3.960 -0.044 0.000 0.192 56 G HA3 -0.077 3.839 3.960 -0.073 0.000 0.192 56 G C -2.015 172.756 174.900 -0.214 0.000 0.917 56 G CA 0.897 45.943 45.100 -0.091 0.000 0.915 56 G HN -0.050 8.176 8.290 -0.106 0.000 0.330 57 A N 0.543 123.197 122.820 -0.276 0.000 2.354 57 A HA 0.617 4.522 4.320 -0.691 0.000 0.321 57 A C -0.854 176.535 177.584 -0.325 0.000 1.125 57 A CA -1.185 50.582 52.037 -0.450 0.000 0.799 57 A CB 2.034 20.752 19.000 -0.469 0.000 1.293 57 A HN -0.717 7.310 8.150 -0.205 0.000 0.452 58 A N 0.984 123.601 122.820 -0.340 0.000 3.258 58 A HA 0.092 4.311 4.320 -0.168 0.000 0.275 58 A C -1.108 176.366 177.584 -0.184 0.000 1.452 58 A CA -0.253 51.662 52.037 -0.203 0.000 1.120 58 A CB -1.719 17.202 19.000 -0.132 0.000 1.107 58 A HN 0.421 8.297 8.150 -0.456 0.000 0.651 59 L N -0.819 120.269 121.223 -0.226 0.000 2.784 59 L HA 0.408 4.678 4.340 -0.117 0.000 0.241 59 L C -0.007 176.774 176.870 -0.147 0.000 1.352 59 L CA -0.784 53.940 54.840 -0.194 0.000 0.911 59 L CB -0.189 41.651 42.059 -0.365 0.000 1.227 59 L HN -0.801 7.199 8.230 -0.245 0.083 0.501 60 I N -6.519 113.961 120.570 -0.149 0.000 3.339 60 I HA 0.179 4.251 4.170 -0.163 0.000 0.285 60 I C -0.407 175.538 176.117 -0.286 0.000 1.201 60 I CA -0.305 60.888 61.300 -0.178 0.000 1.434 60 I CB 1.206 39.116 38.000 -0.151 0.000 1.152 60 I HN -0.568 7.561 8.210 -0.136 0.000 0.443 61 S N -0.012 115.529 115.700 -0.264 0.000 2.549 61 S HA 0.197 4.271 4.470 -0.660 0.000 0.297 61 S C 0.252 174.663 174.600 -0.315 0.000 1.115 61 S CA -1.863 56.102 58.200 -0.392 0.000 1.059 61 S CB 2.630 65.701 63.200 -0.215 0.000 1.046 61 S HN -0.691 7.516 8.310 -0.171 0.000 0.506 62 Y N 4.409 124.624 120.300 -0.142 0.000 2.163 62 Y HA -0.109 4.343 4.550 -0.162 0.000 0.288 62 Y C 0.056 175.953 175.900 -0.005 0.000 1.136 62 Y CA 5.106 63.093 58.100 -0.189 0.000 1.147 62 Y CB -3.386 34.758 38.460 -0.527 0.000 0.987 62 Y HN 0.766 8.411 8.280 -1.057 0.000 0.509 63 P HA -0.261 4.253 4.420 0.158 0.000 0.218 63 P C 0.537 177.927 177.300 0.149 0.000 1.146 63 P CA 2.874 66.053 63.100 0.131 0.000 0.820 63 P CB -0.691 31.050 31.700 0.069 0.000 0.778 64 D N -3.798 116.685 120.400 0.138 0.000 2.369 64 D HA 0.042 4.803 4.640 0.202 0.000 0.231 64 D C 1.191 177.725 176.300 0.390 0.000 0.967 64 D CA 2.291 56.416 54.000 0.209 0.000 0.905 64 D CB 0.557 41.417 40.800 0.100 0.000 1.044 64 D HN -0.801 7.579 8.370 0.080 0.038 0.487 65 A N 1.181 124.190 122.820 0.315 0.000 1.883 65 A HA -0.334 4.358 4.320 0.621 0.000 0.217 65 A C 1.759 179.643 177.584 0.500 0.000 1.186 65 A CA 3.374 55.718 52.037 0.510 0.000 0.624 65 A CB -0.328 18.928 19.000 0.427 0.000 0.822 65 A HN 0.104 8.367 8.150 0.188 0.000 0.444 66 L N -2.664 118.763 121.223 0.339 0.000 2.051 66 L HA -0.344 4.094 4.340 0.164 0.000 0.214 66 L C 2.103 179.093 176.870 0.200 0.000 1.076 66 L CA 2.807 57.788 54.840 0.235 0.000 0.758 66 L CB -0.359 41.850 42.059 0.250 0.000 0.890 66 L HN 0.418 8.720 8.230 0.315 0.117 0.433 67 W N -1.793 119.588 121.300 0.135 0.000 2.363 67 W HA -0.280 4.426 4.660 0.077 0.000 0.296 67 W C 0.645 177.257 176.519 0.156 0.000 1.212 67 W CA 2.316 59.728 57.345 0.113 0.000 1.260 67 W CB -0.695 28.821 29.460 0.094 0.000 1.131 67 W HN -0.748 7.717 8.180 0.489 0.008 0.530 68 W N 1.520 122.586 121.300 -0.390 0.000 2.381 68 W HA -0.388 3.712 4.660 -0.932 0.000 0.301 68 W C 1.222 177.568 176.519 -0.288 0.000 1.205 68 W CA 3.255 60.308 57.345 -0.487 0.000 1.285 68 W CB -0.500 28.889 29.460 -0.119 0.000 1.133 68 W HN -0.353 7.940 8.180 0.387 0.120 0.521 69 S N 1.757 116.939 115.700 -0.864 0.000 2.368 69 S HA -0.425 3.159 4.470 -1.476 0.000 0.225 69 S C 2.045 176.338 174.600 -0.511 0.000 1.030 69 S CA 4.601 62.214 58.200 -0.980 0.000 0.999 69 S CB -0.251 62.537 63.200 -0.686 0.000 0.844 69 S HN -0.132 7.924 8.310 -0.423 0.000 0.459 70 V N 1.767 121.484 119.914 -0.328 0.000 2.255 70 V HA -0.557 3.475 4.120 -0.146 0.000 0.247 70 V C 1.819 177.795 176.094 -0.197 0.000 1.051 70 V CA 4.622 66.809 62.300 -0.190 0.000 1.018 70 V CB -0.612 31.167 31.823 -0.074 0.000 0.641 70 V HN -0.444 7.576 8.190 -0.284 0.000 0.445 71 E N -0.853 119.154 120.200 -0.323 0.000 2.051 71 E HA -0.279 3.991 4.350 -0.134 0.000 0.192 71 E C 2.679 179.180 176.600 -0.165 0.000 0.991 71 E CA 3.102 59.359 56.400 -0.238 0.000 0.799 71 E CB -0.747 28.745 29.700 -0.345 0.000 0.748 71 E HN -0.588 7.479 8.360 -0.487 0.000 0.449 72 T N 2.021 116.442 114.554 -0.222 0.000 2.803 72 T HA -0.321 3.991 4.350 -0.063 0.000 0.269 72 T C 2.211 176.835 174.700 -0.127 0.000 1.052 72 T CA 4.052 66.061 62.100 -0.152 0.000 1.136 72 T CB -0.661 68.064 68.868 -0.237 0.000 0.864 72 T HN 0.015 8.049 8.240 -0.344 0.000 0.467 73 A N -0.177 122.553 122.820 -0.149 0.000 1.968 73 A HA -0.014 4.388 4.320 -0.089 -0.135 0.217 73 A C 0.545 178.172 177.584 0.072 0.000 1.169 73 A CA 2.289 54.282 52.037 -0.074 0.000 0.638 73 A CB -0.340 18.592 19.000 -0.113 0.000 0.812 73 A HN -0.166 7.737 8.150 -0.211 0.121 0.446 74 T N -1.457 113.135 114.554 0.064 0.000 3.273 74 T HA 0.013 4.461 4.350 0.164 0.000 0.254 74 T C -0.831 173.827 174.700 -0.070 0.000 1.002 74 T CA -0.688 61.444 62.100 0.053 0.000 0.913 74 T CB -0.415 68.460 68.868 0.013 0.000 1.056 74 T HN -0.684 7.414 8.240 -0.014 0.134 0.576 75 T N -3.355 111.168 114.554 -0.050 0.000 3.935 75 T HA -0.486 3.835 4.350 -0.047 0.000 0.346 75 T C -1.043 173.607 174.700 -0.084 0.000 0.758 75 T CA 1.747 63.809 62.100 -0.064 0.000 1.874 75 T CB -1.807 67.015 68.868 -0.076 0.000 1.875 75 T HN -0.450 7.675 8.240 -0.025 0.099 0.802 76 V N 0.373 120.231 119.914 -0.094 0.000 2.423 76 V HA -0.043 3.975 4.120 -0.169 0.000 0.233 76 V C 0.607 176.628 176.094 -0.121 0.000 1.067 76 V CA 1.263 63.476 62.300 -0.145 0.000 1.073 76 V CB 0.638 32.367 31.823 -0.157 0.000 0.715 76 V HN 0.267 8.291 8.190 -0.082 0.117 0.485 77 G N -0.535 108.235 108.800 -0.051 0.000 2.381 77 G HA2 -0.317 3.711 3.960 0.114 0.000 0.281 77 G HA3 -0.317 3.677 3.960 0.057 0.000 0.281 77 G C 0.269 175.215 174.900 0.078 0.000 0.984 77 G CA 0.464 45.596 45.100 0.052 0.000 1.339 77 G HN 0.053 8.186 8.290 -0.063 0.118 0.485 78 Y N -0.559 119.779 120.300 0.065 0.000 2.014 78 Y HA -0.419 4.198 4.550 0.112 0.000 0.272 78 Y C 1.230 177.212 175.900 0.137 0.000 1.164 78 Y CA 2.168 60.351 58.100 0.138 0.000 1.114 78 Y CB 0.165 38.790 38.460 0.276 0.000 0.961 78 Y HN -0.084 8.408 8.280 0.352 0.000 0.489 79 G N -5.011 104.003 108.800 0.357 0.000 3.110 79 G HA2 -0.248 3.840 3.960 0.214 0.000 0.205 79 G HA3 -0.248 3.829 3.960 0.195 0.000 0.205 79 G C -0.932 174.162 174.900 0.323 0.000 1.019 79 G CA -0.270 44.984 45.100 0.257 0.000 0.826 79 G HN -0.305 8.239 8.290 0.425 0.000 0.481 80 D N 0.438 121.048 120.400 0.349 0.000 2.133 80 D HA -0.214 4.585 4.640 0.265 0.000 0.192 80 D C 0.090 176.568 176.300 0.297 0.000 1.001 80 D CA 1.480 55.667 54.000 0.311 0.000 0.844 80 D CB -0.174 40.808 40.800 0.303 0.000 0.944 80 D HN 0.096 8.706 8.370 0.400 0.000 0.447 81 L N 0.127 121.514 121.223 0.273 0.000 2.295 81 L HA 0.024 4.292 4.340 -0.120 0.000 0.281 81 L C -1.578 175.270 176.870 -0.036 0.000 1.018 81 L CA -0.624 54.226 54.840 0.017 0.000 0.841 81 L CB 0.436 42.492 42.059 -0.004 0.000 1.218 81 L HN -0.664 7.775 8.230 0.352 0.003 0.424 82 Y N 1.110 121.328 120.300 -0.137 0.000 2.842 82 Y HA 0.402 4.895 4.550 -0.096 0.000 0.334 82 Y C -2.073 173.718 175.900 -0.181 0.000 1.019 82 Y CA -4.671 53.359 58.100 -0.118 0.000 1.258 82 Y CB -0.856 37.584 38.460 -0.033 0.000 1.106 82 Y HN -0.093 7.808 8.280 -0.632 0.000 0.545 83 P HA -0.130 4.185 4.420 -0.429 -0.153 0.261 83 P C -0.995 176.246 177.300 -0.099 0.000 1.165 83 P CA -0.033 62.878 63.100 -0.316 0.000 0.759 83 P CB 0.532 32.064 31.700 -0.279 0.000 0.772 84 V N 1.568 121.422 119.914 -0.100 0.000 2.854 84 V HA 0.022 4.168 4.120 0.042 0.000 0.236 84 V C 0.214 176.316 176.094 0.014 0.000 1.157 84 V CA 1.058 63.354 62.300 -0.006 0.000 1.187 84 V CB 1.034 32.855 31.823 -0.003 0.000 0.949 84 V HN -0.018 8.275 8.190 -0.166 -0.202 0.488 85 T N 1.586 116.141 114.554 0.002 0.000 2.908 85 T HA -0.196 4.183 4.350 0.049 0.000 0.325 85 T C 0.968 175.730 174.700 0.104 0.000 1.092 85 T CA 2.113 64.244 62.100 0.052 0.000 1.125 85 T CB 0.628 69.526 68.868 0.050 0.000 1.016 85 T HN -0.730 7.721 8.240 -0.040 -0.234 0.550 86 L N 3.992 125.302 121.223 0.144 0.000 1.978 86 L HA -0.323 4.078 4.340 0.102 0.000 0.218 86 L C 1.649 178.636 176.870 0.196 0.000 1.075 86 L CA 5.006 59.944 54.840 0.164 0.000 0.767 86 L CB -0.119 42.069 42.059 0.214 0.000 0.890 86 L HN 0.519 8.829 8.230 0.134 0.000 0.434 87 W N -2.233 119.083 121.300 0.028 0.000 2.315 87 W HA -0.438 4.255 4.660 0.055 0.000 0.323 87 W C 1.967 178.528 176.519 0.071 0.000 1.233 87 W CA 3.936 61.310 57.345 0.048 0.000 1.267 87 W CB -0.866 28.619 29.460 0.042 0.000 1.160 87 W HN 0.274 8.787 8.180 0.556 0.000 0.474 88 G N -2.632 106.327 108.800 0.265 0.000 2.469 88 G HA2 -0.447 3.626 3.960 0.188 0.000 0.219 88 G HA3 -0.447 3.784 3.960 -0.001 -0.271 0.219 88 G C 1.776 176.757 174.900 0.136 0.000 1.150 88 G CA 1.889 47.065 45.100 0.127 0.000 0.763 88 G HN 0.160 8.616 8.290 0.278 0.000 0.561 89 R N 0.408 120.967 120.500 0.099 0.000 2.075 89 R HA -0.232 4.183 4.340 0.125 0.000 0.232 89 R C 1.932 178.292 176.300 0.100 0.000 1.126 89 R CA 3.332 59.493 56.100 0.102 0.000 0.963 89 R CB -0.050 30.291 30.300 0.068 0.000 0.858 89 R HN 0.264 8.479 8.270 0.093 0.111 0.435 90 C N 0.169 119.491 119.300 0.036 0.000 2.413 90 C HA -0.334 4.100 4.460 -0.044 0.000 0.276 90 C C 2.051 177.036 174.990 -0.008 0.000 1.248 90 C CA 4.715 63.703 59.018 -0.050 0.000 1.742 90 C CB -1.269 26.335 27.740 -0.227 0.000 2.017 90 C HN 0.465 8.529 8.230 0.037 0.189 0.481 91 V N 0.168 120.133 119.914 0.084 0.000 2.343 91 V HA -0.567 3.565 4.120 0.021 0.000 0.247 91 V C 1.242 177.399 176.094 0.105 0.000 1.051 91 V CA 4.635 67.009 62.300 0.124 0.000 1.036 91 V CB -0.449 31.572 31.823 0.329 0.000 0.654 91 V HN -0.086 8.168 8.190 0.124 0.010 0.451 92 A N -0.358 122.627 122.820 0.275 0.000 1.892 92 A HA -0.294 4.110 4.320 0.138 0.000 0.218 92 A C 2.247 179.866 177.584 0.058 0.000 1.188 92 A CA 3.256 55.426 52.037 0.222 0.000 0.631 92 A CB -0.983 18.227 19.000 0.349 0.000 0.822 92 A HN -0.601 7.693 8.150 0.378 0.083 0.447 93 V N -1.548 118.394 119.914 0.047 0.000 2.358 93 V HA -0.373 3.751 4.120 0.006 0.000 0.246 93 V C 2.039 178.115 176.094 -0.031 0.000 1.047 93 V CA 4.018 66.320 62.300 0.003 0.000 1.035 93 V CB -0.491 31.330 31.823 -0.003 0.000 0.658 93 V HN -0.631 7.601 8.190 0.070 0.000 0.452 94 V N 0.192 120.081 119.914 -0.042 0.000 2.343 94 V HA -0.371 3.711 4.120 -0.063 0.000 0.247 94 V C 2.399 178.442 176.094 -0.084 0.000 1.051 94 V CA 3.661 65.922 62.300 -0.065 0.000 1.036 94 V CB -1.084 30.696 31.823 -0.072 0.000 0.654 94 V HN -0.267 7.837 8.190 -0.028 0.068 0.451 95 V N 0.248 120.098 119.914 -0.107 0.000 2.548 95 V HA -0.400 3.631 4.120 -0.148 0.000 0.249 95 V C 1.555 177.572 176.094 -0.128 0.000 1.055 95 V CA 3.108 65.315 62.300 -0.155 0.000 1.065 95 V CB -0.509 31.155 31.823 -0.266 0.000 0.681 95 V HN 0.543 8.567 8.190 -0.095 0.109 0.462 96 M N 0.072 119.616 119.600 -0.092 0.000 2.067 96 M HA -0.356 4.221 4.480 -0.068 -0.138 0.260 96 M C 2.434 178.699 176.300 -0.059 0.000 1.069 96 M CA 4.694 59.956 55.300 -0.064 0.000 1.117 96 M CB 0.314 32.893 32.600 -0.035 0.000 1.334 96 M HN -0.212 7.922 8.290 -0.077 0.110 0.407 97 V N -3.328 116.551 119.914 -0.057 0.000 2.407 97 V HA -0.503 3.589 4.120 -0.047 0.000 0.248 97 V C 1.158 177.209 176.094 -0.072 0.000 1.055 97 V CA 4.103 66.370 62.300 -0.056 0.000 1.049 97 V CB -0.600 31.192 31.823 -0.050 0.000 0.662 97 V HN -0.194 7.963 8.190 -0.055 0.000 0.455 98 A N -0.345 122.421 122.820 -0.089 0.000 1.873 98 A HA -0.275 3.984 4.320 -0.103 0.000 0.215 98 A C 2.036 179.532 177.584 -0.147 0.000 1.186 98 A CA 3.190 55.160 52.037 -0.113 0.000 0.616 98 A CB -0.755 18.173 19.000 -0.120 0.000 0.823 98 A HN -0.539 7.546 8.150 -0.089 0.012 0.442 99 G N -1.338 107.376 108.800 -0.142 0.000 2.418 99 G HA2 -0.313 3.460 3.960 -0.312 0.000 0.217 99 G HA3 -0.313 3.763 3.960 -0.096 -0.174 0.217 99 G C 1.446 176.288 174.900 -0.097 0.000 1.158 99 G CA 1.856 46.852 45.100 -0.173 0.000 0.771 99 G HN 0.151 8.258 8.290 -0.121 0.110 0.545 100 I N 2.276 122.833 120.570 -0.023 0.000 2.252 100 I HA -0.473 3.749 4.170 0.087 0.000 0.245 100 I C 1.882 177.970 176.117 -0.047 0.000 1.102 100 I CA 4.106 65.407 61.300 0.002 0.000 1.385 100 I CB 0.119 38.101 38.000 -0.030 0.000 1.064 100 I HN 0.207 8.391 8.210 -0.044 0.000 0.414 101 T N 2.415 116.925 114.554 -0.074 0.000 2.684 101 T HA -0.483 3.834 4.350 -0.055 0.000 0.267 101 T C 2.308 176.950 174.700 -0.096 0.000 1.036 101 T CA 5.780 67.835 62.100 -0.074 0.000 1.148 101 T CB -0.287 68.537 68.868 -0.074 0.000 0.863 101 T HN 0.023 8.217 8.240 -0.077 0.000 0.436 102 S N 1.918 117.519 115.700 -0.165 0.000 2.368 102 S HA -0.244 4.133 4.470 -0.155 0.000 0.225 102 S C 1.862 176.344 174.600 -0.197 0.000 1.030 102 S CA 4.029 62.097 58.200 -0.220 0.000 0.999 102 S CB -0.117 62.876 63.200 -0.346 0.000 0.844 102 S HN -0.277 7.922 8.310 -0.185 0.000 0.459 103 Y N 1.139 121.350 120.300 -0.149 0.000 2.263 103 Y HA -0.230 4.226 4.550 -0.157 0.000 0.292 103 Y C 2.177 177.911 175.900 -0.275 0.000 1.130 103 Y CA 2.281 60.249 58.100 -0.220 0.000 1.179 103 Y CB -0.507 37.769 38.460 -0.306 0.000 0.998 103 Y HN -0.311 7.767 8.280 -0.214 0.073 0.532 104 G N -0.582 108.174 108.800 -0.074 0.000 2.459 104 G HA2 -0.397 3.464 3.960 -0.164 0.000 0.217 104 G HA3 -0.397 3.532 3.960 -0.051 0.000 0.217 104 G C 0.993 175.917 174.900 0.040 0.000 1.183 104 G CA 2.115 47.173 45.100 -0.070 0.000 0.776 104 G HN 0.638 8.704 8.290 -0.052 0.192 0.552 105 L N 0.457 121.694 121.223 0.024 0.000 2.129 105 L HA -0.385 3.994 4.340 0.065 0.000 0.212 105 L C 2.346 179.272 176.870 0.094 0.000 1.087 105 L CA 3.357 58.227 54.840 0.050 0.000 0.757 105 L CB -0.230 41.835 42.059 0.010 0.000 0.896 105 L HN -0.407 7.816 8.230 -0.011 0.000 0.434 106 V N -1.054 118.925 119.914 0.107 0.000 2.379 106 V HA -0.515 3.651 4.120 0.076 0.000 0.245 106 V C 2.143 178.402 176.094 0.275 0.000 1.044 106 V CA 3.991 66.383 62.300 0.155 0.000 1.036 106 V CB -0.147 31.786 31.823 0.184 0.000 0.664 106 V HN -0.912 7.206 8.190 0.076 0.118 0.453 107 F N -0.315 119.646 119.950 0.018 0.000 2.134 107 F HA -0.354 4.153 4.527 -0.034 0.000 0.299 107 F C 1.935 177.718 175.800 -0.028 0.000 1.097 107 F CA 2.090 60.082 58.000 -0.013 0.000 1.264 107 F CB -1.005 37.992 39.000 -0.004 0.000 1.001 107 F HN -0.562 7.896 8.300 0.404 0.085 0.479 108 A N -1.815 121.126 122.820 0.202 0.000 1.970 108 A HA -0.196 4.171 4.320 0.078 0.000 0.216 108 A C 1.503 179.164 177.584 0.129 0.000 1.170 108 A CA 2.368 54.476 52.037 0.119 0.000 0.645 108 A CB -0.862 18.206 19.000 0.113 0.000 0.816 108 A HN 0.166 8.452 8.150 0.227 0.000 0.447 109 A N -0.039 122.893 122.820 0.188 0.000 1.892 109 A HA -0.243 4.317 4.320 0.400 0.000 0.218 109 A C 1.933 179.769 177.584 0.419 0.000 1.188 109 A CA 3.090 55.327 52.037 0.333 0.000 0.631 109 A CB -0.538 18.623 19.000 0.268 0.000 0.822 109 A HN 0.018 8.087 8.150 0.172 0.184 0.447 110 V N -5.353 114.682 119.914 0.201 0.000 2.490 110 V HA -0.489 3.968 4.120 0.562 0.000 0.250 110 V C 1.525 177.385 176.094 -0.390 0.000 1.061 110 V CA 3.390 65.688 62.300 -0.003 0.000 1.064 110 V CB -0.685 30.878 31.823 -0.433 0.000 0.670 110 V HN -0.446 7.813 8.190 0.115 0.000 0.461 111 A N 0.089 122.753 122.820 -0.261 0.000 1.877 111 A HA -0.318 3.849 4.320 -0.256 0.000 0.216 111 A C 1.836 179.413 177.584 -0.013 0.000 1.186 111 A CA 3.289 55.227 52.037 -0.163 0.000 0.620 111 A CB -0.786 18.171 19.000 -0.073 0.000 0.822 111 A HN -0.384 7.564 8.150 -0.145 0.114 0.443 112 T N 0.477 115.039 114.554 0.014 0.000 2.684 112 T HA -0.410 3.902 4.350 -0.063 0.000 0.267 112 T C 1.749 176.385 174.700 -0.107 0.000 1.036 112 T CA 4.674 66.725 62.100 -0.080 0.000 1.148 112 T CB -0.163 68.600 68.868 -0.174 0.000 0.863 112 T HN -0.291 7.983 8.240 0.056 0.000 0.436 113 W N 1.964 123.152 121.300 -0.187 0.000 2.436 113 W HA -0.291 4.200 4.660 -0.282 0.000 0.284 113 W C 1.034 177.648 176.519 0.159 0.000 1.225 113 W CA 2.012 59.301 57.345 -0.093 0.000 1.271 113 W CB -0.191 29.278 29.460 0.015 0.000 1.114 113 W HN -0.510 7.832 8.180 0.270 0.000 0.559 114 F N -2.238 117.511 119.950 -0.334 0.000 2.216 114 F HA -0.286 3.724 4.527 -0.861 0.000 0.300 114 F C 1.807 177.410 175.800 -0.329 0.000 1.085 114 F CA 2.248 59.951 58.000 -0.494 0.000 1.326 114 F CB -0.666 38.164 39.000 -0.283 0.000 1.027 114 F HN -0.080 8.162 8.300 0.255 0.211 0.497 115 V N -2.343 117.562 119.914 -0.016 0.000 2.548 115 V HA -0.193 3.898 4.120 -0.048 0.000 0.249 115 V C 1.642 177.691 176.094 -0.075 0.000 1.055 115 V CA 2.475 64.747 62.300 -0.047 0.000 1.065 115 V CB -0.184 31.622 31.823 -0.028 0.000 0.681 115 V HN -0.748 7.333 8.190 0.023 0.122 0.462 116 G N -0.301 108.453 108.800 -0.077 0.000 3.581 116 G HA2 0.041 3.978 3.960 -0.038 0.000 0.255 116 G HA3 0.041 4.001 3.960 0.000 0.000 0.255 116 G C -1.070 173.791 174.900 -0.065 0.000 1.121 116 G CA 0.003 45.078 45.100 -0.043 0.000 1.739 116 G HN -0.695 7.422 8.290 -0.075 0.128 0.646 117 R N -1.073 119.352 120.500 -0.125 0.000 2.472 117 R HA 0.103 4.397 4.340 -0.077 0.000 0.368 117 R C 0.328 176.544 176.300 -0.140 0.000 0.825 117 R CA -0.549 55.465 56.100 -0.144 0.000 1.025 117 R CB 0.223 30.358 30.300 -0.276 0.000 1.541 117 R HN -0.578 7.529 8.270 -0.125 0.087 0.589 118 E N 0.795 120.934 120.200 -0.102 0.000 2.187 118 E HA -0.318 3.970 4.350 -0.104 0.000 0.199 118 E C 0.021 176.574 176.600 -0.079 0.000 1.004 118 E CA 1.800 58.147 56.400 -0.088 0.000 0.813 118 E CB -0.094 29.570 29.700 -0.061 0.000 0.736 118 E HN 0.463 8.772 8.360 -0.084 0.000 0.468 119 Q N 0.000 119.761 119.800 -0.065 0.000 2.315 119 Q HA 0.000 4.308 4.340 -0.053 0.000 0.214 119 Q CA 0.000 55.772 55.803 -0.052 0.000 1.022 119 Q CB 0.000 28.718 28.738 -0.034 0.000 1.108 119 Q HN 0.000 8.207 8.270 -0.061 0.026 0.481