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 1gl8_1_A DATA FIRST_RESID 14 DATA SEQUENCE VQDVNDSSWK EFVLESEVPV MVDFWAPWCG PCKLIAPVID ELAKEYSGKI DATA SEQUENCE AVYKLNTDEA PGIATQYNIR SIPTVLFFKN GERKESIIGA VPKSTLTDSI DATA SEQUENCE EKYL 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 14 V HA 0.000 3.575 4.120 -0.908 0.000 0.244 14 V C 0.000 175.959 176.094 -0.226 0.000 1.182 14 V CA 0.000 62.064 62.300 -0.393 0.000 1.235 14 V CB 0.000 31.579 31.823 -0.406 0.000 1.184 15 Q N 2.099 121.729 119.800 -0.283 0.000 2.123 15 Q HA 0.040 4.314 4.340 -0.110 0.000 0.196 15 Q C -1.307 174.620 176.000 -0.122 0.000 0.958 15 Q CA 1.584 57.297 55.803 -0.150 0.000 0.841 15 Q CB 0.770 29.443 28.738 -0.109 0.000 0.915 15 Q HN 0.176 8.186 8.270 -0.434 0.000 0.455 16 D N -6.263 114.048 120.400 -0.147 0.000 2.521 16 D HA 0.104 4.867 4.640 -0.009 -0.128 0.195 16 D C -1.648 174.593 176.300 -0.099 0.000 1.286 16 D CA -0.630 53.338 54.000 -0.054 0.000 0.854 16 D CB 1.776 42.590 40.800 0.022 0.000 1.723 16 D HN -0.726 7.495 8.370 -0.248 0.000 0.550 17 V N 1.398 121.270 119.914 -0.070 0.000 2.530 17 V HA 0.462 4.505 4.120 -0.128 0.000 0.282 17 V C -0.465 175.626 176.094 -0.005 0.000 1.048 17 V CA -1.092 61.171 62.300 -0.062 0.000 0.997 17 V CB -0.368 31.445 31.823 -0.016 0.000 0.987 17 V HN 0.221 8.403 8.190 -0.013 0.000 0.477 18 N N 4.644 123.360 118.700 0.026 0.000 3.102 18 N HA 0.353 5.079 4.740 -0.023 0.000 0.299 18 N C -0.233 175.322 175.510 0.075 0.000 1.482 18 N CA -1.407 51.654 53.050 0.018 0.000 0.785 18 N CB 2.383 40.872 38.487 0.003 0.000 1.680 18 N HN 0.342 8.741 8.380 0.032 0.000 0.594 19 D N -1.013 119.404 120.400 0.028 0.000 2.133 19 D HA -0.333 4.321 4.640 0.022 0.000 0.195 19 D C 1.642 178.013 176.300 0.120 0.000 0.997 19 D CA 4.850 58.878 54.000 0.047 0.000 0.840 19 D CB -0.130 40.670 40.800 0.000 0.000 0.947 19 D HN 0.562 8.930 8.370 -0.003 0.000 0.452 20 S N -0.963 114.792 115.700 0.092 0.000 2.345 20 S HA -0.199 4.325 4.470 0.090 0.000 0.220 20 S C 1.956 176.633 174.600 0.128 0.000 1.031 20 S CA 3.016 61.274 58.200 0.096 0.000 0.996 20 S CB 0.214 63.456 63.200 0.070 0.000 0.882 20 S HN -0.546 7.916 8.310 0.064 -0.113 0.445 21 S N 2.046 117.825 115.700 0.131 0.000 2.474 21 S HA -0.118 4.666 4.470 0.226 -0.178 0.235 21 S C 1.695 176.375 174.600 0.133 0.000 0.997 21 S CA 1.943 60.242 58.200 0.164 0.000 0.949 21 S CB 0.027 63.265 63.200 0.063 0.000 0.766 21 S HN -0.512 8.133 8.310 0.100 -0.276 0.517 22 W N 2.879 124.135 121.300 -0.073 0.000 2.317 22 W HA -0.409 4.108 4.660 -0.239 0.000 0.318 22 W C 0.847 177.282 176.519 -0.140 0.000 1.227 22 W CA 4.267 61.531 57.345 -0.136 0.000 1.269 22 W CB 0.215 29.644 29.460 -0.051 0.000 1.155 22 W HN 0.569 8.925 8.180 0.322 0.017 0.484 23 K N -3.819 116.637 120.400 0.093 0.000 2.148 23 K HA -0.340 3.929 4.320 -0.085 0.000 0.204 23 K C 1.038 177.575 176.600 -0.104 0.000 1.050 23 K CA 3.136 59.411 56.287 -0.019 0.000 0.942 23 K CB -0.408 32.135 32.500 0.072 0.000 0.724 23 K HN -0.505 7.885 8.250 0.233 0.000 0.446 24 E N -3.059 117.106 120.200 -0.058 0.000 2.060 24 E HA -0.224 4.211 4.350 -0.117 -0.155 0.189 24 E C 1.211 177.689 176.600 -0.204 0.000 0.974 24 E CA 2.236 58.579 56.400 -0.095 0.000 0.808 24 E CB 0.367 30.062 29.700 -0.009 0.000 0.768 24 E HN -0.769 7.463 8.360 0.014 0.136 0.453 25 F N -3.375 116.386 119.950 -0.315 0.000 2.274 25 F HA -0.087 4.304 4.527 -0.227 0.000 0.288 25 F C 1.675 177.017 175.800 -0.764 0.000 1.069 25 F CA 3.561 61.298 58.000 -0.438 0.000 1.343 25 F CB 1.485 40.197 39.000 -0.481 0.000 1.089 25 F HN 0.145 8.387 8.300 0.095 0.114 0.517 26 V N 0.146 119.550 119.914 -0.850 0.000 2.331 26 V HA -0.355 2.992 4.120 -1.287 0.000 0.242 26 V C 1.548 177.147 176.094 -0.825 0.000 1.034 26 V CA 4.301 65.877 62.300 -1.207 0.000 1.027 26 V CB 0.189 30.894 31.823 -1.863 0.000 0.667 26 V HN -0.075 7.725 8.190 -0.650 0.000 0.457 27 L N -4.445 116.366 121.223 -0.686 0.000 2.554 27 L HA -0.137 3.941 4.340 -0.437 0.000 0.226 27 L C 0.119 176.852 176.870 -0.228 0.000 1.137 27 L CA 1.086 55.680 54.840 -0.411 0.000 0.863 27 L CB -0.258 41.630 42.059 -0.285 0.000 0.985 27 L HN -0.582 7.251 8.230 -0.662 0.000 0.451 28 E N -3.070 116.994 120.200 -0.227 0.000 4.052 28 E HA 0.159 4.440 4.350 -0.116 0.000 0.219 28 E C -0.841 175.677 176.600 -0.136 0.000 1.166 28 E CA -0.604 55.704 56.400 -0.153 0.000 1.338 28 E CB -0.742 28.870 29.700 -0.147 0.000 1.212 28 E HN -0.518 7.638 8.360 -0.288 0.031 0.432 29 S N -1.420 114.229 115.700 -0.084 0.000 2.520 29 S HA 0.069 4.517 4.470 -0.037 0.000 0.219 29 S C 0.352 174.944 174.600 -0.013 0.000 1.028 29 S CA 0.599 58.789 58.200 -0.018 0.000 0.921 29 S CB 1.134 64.384 63.200 0.083 0.000 0.844 29 S HN 0.172 8.429 8.310 -0.090 0.000 0.495 30 E N -3.461 116.727 120.200 -0.020 0.000 3.975 30 E HA -0.248 4.096 4.350 -0.010 0.000 0.342 30 E C -1.764 174.848 176.600 0.019 0.000 0.677 30 E CA 1.748 58.144 56.400 -0.005 0.000 1.238 30 E CB -0.590 29.104 29.700 -0.010 0.000 1.665 30 E HN 0.203 8.540 8.360 -0.039 0.000 0.429 31 V N -5.289 114.643 119.914 0.030 0.000 2.960 31 V HA 0.561 4.715 4.120 0.058 0.000 0.315 31 V C -2.707 173.439 176.094 0.087 0.000 1.087 31 V CA -3.252 59.079 62.300 0.053 0.000 0.982 31 V CB 1.067 32.913 31.823 0.037 0.000 1.039 31 V HN -0.660 7.447 8.190 0.025 0.099 0.437 32 P HA -0.170 4.582 4.420 0.283 -0.162 0.261 32 P C -1.921 175.470 177.300 0.152 0.000 1.173 32 P CA 1.189 64.431 63.100 0.237 0.000 0.760 32 P CB 0.083 31.962 31.700 0.298 0.000 0.783 33 V N 3.040 123.063 119.914 0.181 0.000 2.680 33 V HA 0.587 4.901 4.120 0.052 -0.163 0.309 33 V C -1.432 174.702 176.094 0.067 0.000 1.052 33 V CA -0.979 61.387 62.300 0.111 0.000 0.908 33 V CB 4.256 36.107 31.823 0.047 0.000 1.001 33 V HN 0.742 8.949 8.190 0.261 0.139 0.431 34 M N 3.848 123.408 119.600 -0.066 0.000 2.386 34 M HA 1.019 5.613 4.480 -0.184 -0.225 0.293 34 M C -2.159 174.139 176.300 -0.004 0.000 1.120 34 M CA -1.386 53.776 55.300 -0.230 0.000 0.909 34 M CB 4.287 36.489 32.600 -0.664 0.000 1.661 34 M HN 1.034 9.266 8.290 -0.097 0.000 0.452 35 V N -2.805 117.180 119.914 0.117 0.000 2.409 35 V HA 0.641 5.051 4.120 0.177 -0.184 0.290 35 V C -1.934 174.334 176.094 0.289 0.000 1.017 35 V CA -2.387 60.051 62.300 0.229 0.000 0.841 35 V CB 1.615 33.647 31.823 0.349 0.000 1.003 35 V HN 0.314 8.594 8.190 0.150 0.000 0.426 36 D N 7.217 127.724 120.400 0.179 0.000 2.317 36 D HA 0.191 5.127 4.640 0.320 -0.105 0.252 36 D C -1.479 174.934 176.300 0.189 0.000 1.174 36 D CA -0.211 53.928 54.000 0.233 0.000 0.866 36 D CB 2.239 43.133 40.800 0.156 0.000 1.127 36 D HN 0.600 8.934 8.370 0.116 0.106 0.467 37 F N 6.823 126.881 119.950 0.180 0.000 2.375 37 F HA 0.215 4.951 4.527 0.113 -0.141 0.362 37 F C -0.846 174.993 175.800 0.066 0.000 1.129 37 F CA -0.703 57.361 58.000 0.106 0.000 1.154 37 F CB 0.114 39.152 39.000 0.063 0.000 1.205 37 F HN 0.710 9.408 8.300 0.664 0.000 0.513 38 W N 1.903 123.192 121.300 -0.018 0.000 2.647 38 W HA 0.503 5.105 4.660 -0.096 0.000 0.353 38 W C -3.155 173.210 176.519 -0.256 0.000 1.080 38 W CA -2.605 54.672 57.345 -0.114 0.000 1.208 38 W CB 2.501 31.899 29.460 -0.103 0.000 1.396 38 W HN 0.407 8.565 8.180 -0.037 0.000 0.573 39 A N 0.004 122.386 122.820 -0.731 0.000 2.393 39 A HA 0.754 4.218 4.320 -1.427 0.000 0.306 39 A C -1.605 175.485 177.584 -0.824 0.000 1.050 39 A CA -2.926 48.339 52.037 -1.286 0.000 0.724 39 A CB 2.271 20.009 19.000 -2.104 0.000 1.248 39 A HN 0.208 8.276 8.150 -0.136 0.000 0.424 40 P HA -0.129 4.496 4.420 0.342 0.000 0.216 40 P C 0.923 178.279 177.300 0.094 0.000 1.150 40 P CA 2.120 65.201 63.100 -0.032 0.000 0.837 40 P CB 0.516 32.210 31.700 -0.009 0.000 0.786 41 W N -5.837 115.494 121.300 0.052 0.000 2.525 41 W HA -0.108 4.586 4.660 0.058 0.000 0.259 41 W C 0.404 176.969 176.519 0.076 0.000 1.253 41 W CA 0.555 57.931 57.345 0.052 0.000 1.262 41 W CB -2.206 27.265 29.460 0.019 0.000 1.122 41 W HN 0.090 8.127 8.180 -0.237 0.000 0.607 42 C N 0.891 120.291 119.300 0.167 0.000 2.481 42 C HA -0.089 4.538 4.460 0.277 0.000 0.275 42 C C 0.334 175.425 174.990 0.167 0.000 1.419 42 C CA 0.435 59.555 59.018 0.169 0.000 1.773 42 C CB -0.425 27.323 27.740 0.014 0.000 1.862 42 C HN -0.327 7.595 8.230 -0.226 0.173 0.530 43 G N 0.379 109.285 108.800 0.177 0.000 2.416 43 G HA2 -0.084 3.942 3.960 0.111 0.000 0.203 43 G HA3 -0.084 3.959 3.960 0.140 0.000 0.203 43 G C -2.689 172.299 174.900 0.148 0.000 1.227 43 G CA -0.341 44.846 45.100 0.145 0.000 1.041 43 G HN -0.258 7.953 8.290 0.188 0.192 0.546 44 P HA 0.395 4.717 4.420 -0.163 0.000 0.226 44 P C -0.754 176.412 177.300 -0.224 0.000 1.758 44 P CA -0.865 62.167 63.100 -0.113 0.000 0.896 44 P CB -1.522 30.121 31.700 -0.095 0.000 1.784 45 C N 0.570 119.817 119.300 -0.089 0.000 2.413 45 C HA -0.397 4.048 4.460 -0.026 0.000 0.292 45 C C 1.546 176.366 174.990 -0.283 0.000 1.435 45 C CA 2.715 61.719 59.018 -0.023 0.000 1.791 45 C CB -1.251 26.642 27.740 0.255 0.000 1.784 45 C HN 0.040 8.248 8.230 0.137 0.104 0.548 46 K N 0.667 120.490 120.400 -0.961 0.000 2.002 46 K HA -0.270 3.375 4.320 -1.126 0.000 0.209 46 K C 1.289 177.596 176.600 -0.488 0.000 1.048 46 K CA 2.869 58.486 56.287 -1.116 0.000 0.930 46 K CB -0.306 31.252 32.500 -1.570 0.000 0.714 46 K HN -0.128 7.308 8.250 -1.234 0.074 0.438 47 L N -2.713 118.278 121.223 -0.387 0.000 2.627 47 L HA -0.035 4.183 4.340 -0.203 0.000 0.233 47 L C 0.524 177.308 176.870 -0.144 0.000 1.144 47 L CA 1.061 55.767 54.840 -0.222 0.000 0.892 47 L CB -0.066 41.879 42.059 -0.190 0.000 1.039 47 L HN -0.463 7.500 8.230 -0.445 0.000 0.442 48 I N -0.802 119.687 120.570 -0.135 0.000 2.681 48 I HA -0.039 4.099 4.170 -0.053 0.000 0.247 48 I C 0.496 176.591 176.117 -0.037 0.000 1.091 48 I CA -0.653 60.609 61.300 -0.063 0.000 1.442 48 I CB 0.268 38.248 38.000 -0.034 0.000 1.219 48 I HN -0.551 7.343 8.210 -0.185 0.205 0.451 49 A N -0.537 122.267 122.820 -0.027 0.000 2.151 49 A HA -0.274 4.217 4.320 0.051 -0.140 0.271 49 A C -1.659 175.942 177.584 0.029 0.000 1.348 49 A CA 0.347 52.392 52.037 0.012 0.000 0.763 49 A CB -2.202 16.785 19.000 -0.020 0.000 1.117 49 A HN -0.257 7.864 8.150 -0.049 0.000 0.342 50 P HA -0.264 4.240 4.420 0.026 -0.069 0.202 50 P C 1.312 178.643 177.300 0.052 0.000 1.149 50 P CA 2.269 65.394 63.100 0.041 0.000 0.931 50 P CB 0.299 32.029 31.700 0.049 0.000 0.762 51 V N -1.130 118.829 119.914 0.076 0.000 2.392 51 V HA -0.377 3.902 4.120 0.079 -0.112 0.249 51 V C 2.584 178.741 176.094 0.106 0.000 1.059 51 V CA 3.663 66.020 62.300 0.094 0.000 1.051 51 V CB -0.663 31.231 31.823 0.118 0.000 0.658 51 V HN 0.229 8.468 8.190 0.081 0.000 0.455 52 I N -0.437 120.194 120.570 0.101 0.000 2.286 52 I HA -0.459 3.774 4.170 0.105 0.000 0.248 52 I C 1.808 177.947 176.117 0.036 0.000 1.115 52 I CA 2.833 64.180 61.300 0.079 0.000 1.392 52 I CB -0.438 37.606 38.000 0.072 0.000 1.065 52 I HN -0.488 7.765 8.210 0.100 0.017 0.418 53 D N -0.545 119.868 120.400 0.022 0.000 2.144 53 D HA -0.338 4.289 4.640 -0.020 0.000 0.199 53 D C 2.321 178.624 176.300 0.004 0.000 0.984 53 D CA 3.930 57.929 54.000 -0.002 0.000 0.834 53 D CB 0.150 40.944 40.800 -0.009 0.000 0.955 53 D HN 0.424 8.698 8.370 0.029 0.114 0.465 54 E N -0.299 119.915 120.200 0.025 0.000 2.072 54 E HA -0.191 4.160 4.350 0.001 0.000 0.190 54 E C 2.733 179.356 176.600 0.039 0.000 0.982 54 E CA 2.867 59.281 56.400 0.024 0.000 0.803 54 E CB -0.093 29.628 29.700 0.035 0.000 0.755 54 E HN -0.682 7.613 8.360 0.037 0.087 0.453 55 L N -1.256 120.027 121.223 0.099 0.000 2.265 55 L HA -0.323 4.163 4.340 0.243 0.000 0.215 55 L C 1.871 178.824 176.870 0.139 0.000 1.117 55 L CA 2.658 57.615 54.840 0.194 0.000 0.782 55 L CB -0.975 41.237 42.059 0.254 0.000 0.914 55 L HN 0.494 8.683 8.230 0.107 0.106 0.441 56 A N 0.357 123.203 122.820 0.044 0.000 1.845 56 A HA -0.304 4.014 4.320 -0.002 0.000 0.215 56 A C 1.717 179.285 177.584 -0.027 0.000 1.195 56 A CA 3.323 55.358 52.037 -0.005 0.000 0.616 56 A CB -0.798 18.181 19.000 -0.035 0.000 0.832 56 A HN -0.253 7.760 8.150 0.033 0.157 0.443 57 K N -2.143 118.230 120.400 -0.045 0.000 2.217 57 K HA -0.050 4.230 4.320 -0.067 0.000 0.202 57 K C 2.888 179.405 176.600 -0.139 0.000 1.051 57 K CA 2.302 58.545 56.287 -0.074 0.000 0.952 57 K CB -0.314 32.150 32.500 -0.060 0.000 0.736 57 K HN -0.652 7.578 8.250 -0.034 0.000 0.453 58 E N 0.519 120.607 120.200 -0.187 0.000 2.047 58 E HA -0.250 3.880 4.350 -0.366 0.000 0.191 58 E C 1.375 177.489 176.600 -0.809 0.000 0.987 58 E CA 2.731 58.862 56.400 -0.447 0.000 0.799 58 E CB 0.772 30.219 29.700 -0.421 0.000 0.752 58 E HN -0.136 8.160 8.360 -0.107 0.000 0.449 59 Y N -3.292 116.999 120.300 -0.015 0.000 2.631 59 Y HA 0.224 4.762 4.550 -0.020 0.000 0.361 59 Y C -1.823 174.059 175.900 -0.030 0.000 0.941 59 Y CA -2.343 55.744 58.100 -0.021 0.000 1.327 59 Y CB -0.798 37.652 38.460 -0.018 0.000 1.299 59 Y HN 0.094 8.183 8.280 -0.121 0.118 0.578 60 S N 2.686 118.366 115.700 -0.034 0.000 2.507 60 S HA -0.194 4.335 4.470 -0.017 -0.069 0.299 60 S C 1.225 175.826 174.600 0.002 0.000 1.214 60 S CA 1.705 59.892 58.200 -0.022 0.000 1.137 60 S CB -0.739 62.433 63.200 -0.046 0.000 1.009 60 S HN -0.509 7.666 8.310 -0.116 0.066 0.512 61 G N 6.595 115.401 108.800 0.010 0.000 2.611 61 G HA2 -0.374 3.595 3.960 0.014 0.000 0.208 61 G HA3 -0.374 3.587 3.960 0.002 0.000 0.208 61 G C 0.065 174.985 174.900 0.033 0.000 1.201 61 G CA 0.500 45.609 45.100 0.014 0.000 0.739 61 G HN 0.007 8.300 8.290 0.005 0.000 0.528 62 K N 1.758 122.200 120.400 0.069 0.000 2.077 62 K HA -0.281 4.081 4.320 0.070 0.000 0.213 62 K C 0.341 176.979 176.600 0.062 0.000 1.051 62 K CA 2.161 58.501 56.287 0.090 0.000 0.929 62 K CB 0.305 32.917 32.500 0.187 0.000 0.715 62 K HN -0.209 8.027 8.250 0.080 0.061 0.451 63 I N -8.840 111.765 120.570 0.057 0.000 2.785 63 I HA 0.424 4.819 4.170 0.017 -0.215 0.302 63 I C -1.094 174.977 176.117 -0.077 0.000 1.069 63 I CA -2.580 58.722 61.300 0.004 0.000 1.045 63 I CB 3.208 41.209 38.000 0.002 0.000 1.236 63 I HN -0.664 7.582 8.210 0.078 0.011 0.429 64 A N 5.449 128.181 122.820 -0.147 0.000 2.280 64 A HA 0.534 4.646 4.320 -0.346 0.000 0.320 64 A C -1.376 175.753 177.584 -0.760 0.000 1.366 64 A CA -1.527 50.276 52.037 -0.390 0.000 0.938 64 A CB 0.404 19.283 19.000 -0.202 0.000 1.157 64 A HN 0.825 8.929 8.150 -0.076 0.000 0.536 65 V N 4.109 123.604 119.914 -0.699 0.000 2.385 65 V HA 0.506 4.515 4.120 -0.419 -0.141 0.269 65 V C -1.097 174.598 176.094 -0.666 0.000 1.043 65 V CA -1.966 60.014 62.300 -0.534 0.000 0.906 65 V CB -0.853 30.820 31.823 -0.251 0.000 0.995 65 V HN 0.298 8.169 8.190 -0.533 0.000 0.467 66 Y N 6.578 126.820 120.300 -0.096 0.000 2.562 66 Y HA 0.242 4.717 4.550 -0.126 0.000 0.343 66 Y C -1.863 173.987 175.900 -0.084 0.000 1.025 66 Y CA -1.859 56.171 58.100 -0.117 0.000 1.082 66 Y CB 4.147 42.507 38.460 -0.167 0.000 1.264 66 Y HN 0.972 9.122 8.280 -0.216 0.000 0.478 67 K N 1.112 121.569 120.400 0.095 0.000 2.613 67 K HA 0.461 5.023 4.320 0.086 -0.190 0.248 67 K C -1.845 174.827 176.600 0.120 0.000 0.959 67 K CA -1.312 55.025 56.287 0.083 0.000 0.855 67 K CB 0.974 33.481 32.500 0.011 0.000 1.143 67 K HN 0.391 8.694 8.250 0.088 0.000 0.437 68 L N 7.106 128.322 121.223 -0.012 0.000 2.281 68 L HA 0.155 4.612 4.340 -0.077 -0.164 0.285 68 L C -1.928 174.824 176.870 -0.198 0.000 1.074 68 L CA -0.732 53.991 54.840 -0.194 0.000 0.817 68 L CB 2.125 43.736 42.059 -0.748 0.000 1.168 68 L HN 0.989 9.045 8.230 -0.116 0.105 0.434 69 N N 8.198 126.817 118.700 -0.135 0.000 2.508 69 N HA 0.180 4.247 4.740 -1.121 0.000 0.253 69 N C 1.600 176.845 175.510 -0.440 0.000 1.145 69 N CA -0.140 52.663 53.050 -0.411 0.000 0.973 69 N CB -0.684 37.794 38.487 -0.016 0.000 1.305 69 N HN 0.146 8.515 8.380 -0.019 0.000 0.506 70 T N 3.789 117.981 114.554 -0.603 0.000 2.665 70 T HA -0.369 3.888 4.350 -0.156 0.000 0.268 70 T C 1.528 176.098 174.700 -0.217 0.000 1.035 70 T CA 4.429 66.342 62.100 -0.313 0.000 1.151 70 T CB -0.503 68.179 68.868 -0.310 0.000 0.862 70 T HN 0.092 7.779 8.240 -0.922 0.000 0.438 71 D N 0.833 121.060 120.400 -0.289 0.000 2.218 71 D HA -0.108 4.492 4.640 -0.066 0.000 0.204 71 D C 1.114 177.356 176.300 -0.096 0.000 0.976 71 D CA 2.728 56.643 54.000 -0.141 0.000 0.853 71 D CB -0.599 40.123 40.800 -0.130 0.000 0.939 71 D HN 0.056 8.132 8.370 -0.490 0.000 0.481 72 E N -2.131 117.995 120.200 -0.123 0.000 2.385 72 E HA -0.048 4.276 4.350 -0.043 0.000 0.194 72 E C -1.209 175.355 176.600 -0.060 0.000 1.013 72 E CA 0.422 56.781 56.400 -0.068 0.000 0.866 72 E CB 1.212 30.880 29.700 -0.053 0.000 0.832 72 E HN -0.455 7.616 8.360 -0.194 0.173 0.500 73 A N -0.863 121.907 122.820 -0.082 0.000 2.978 73 A HA 0.747 5.122 4.320 -0.060 -0.091 0.341 73 A C -3.070 174.477 177.584 -0.061 0.000 1.105 73 A CA -3.328 48.664 52.037 -0.075 0.000 0.819 73 A CB 0.079 19.017 19.000 -0.103 0.000 1.080 73 A HN -0.461 7.463 8.150 -0.110 0.160 0.476 74 P HA 0.144 4.545 4.420 -0.032 0.000 0.249 74 P C -1.376 175.890 177.300 -0.056 0.000 1.593 74 P CA 0.206 63.282 63.100 -0.039 0.000 0.896 74 P CB -0.672 31.013 31.700 -0.026 0.000 1.581 75 G N -1.049 107.703 108.800 -0.081 0.000 2.735 75 G HA2 0.140 4.165 3.960 -0.100 0.000 0.204 75 G HA3 0.140 4.037 3.960 -0.105 0.000 0.204 75 G C 0.552 175.343 174.900 -0.182 0.000 1.218 75 G CA 0.718 45.751 45.100 -0.113 0.000 0.612 75 G HN -0.198 7.916 8.290 -0.083 0.125 0.913 76 I N 3.785 124.239 120.570 -0.193 0.000 2.113 76 I HA -0.406 3.567 4.170 -0.328 0.000 0.238 76 I C 1.255 177.336 176.117 -0.061 0.000 1.070 76 I CA 1.444 62.601 61.300 -0.239 0.000 1.332 76 I CB -1.255 36.477 38.000 -0.446 0.000 1.044 76 I HN -0.901 7.381 8.210 -0.173 -0.175 0.402 77 A N -1.320 121.542 122.820 0.071 0.000 1.958 77 A HA -0.440 3.935 4.320 0.092 0.000 0.221 77 A C 2.076 179.607 177.584 -0.088 0.000 1.178 77 A CA 3.677 55.753 52.037 0.065 0.000 0.642 77 A CB -1.006 18.053 19.000 0.099 0.000 0.816 77 A HN -0.438 7.753 8.150 0.067 0.000 0.453 78 T N -0.036 114.447 114.554 -0.119 0.000 2.614 78 T HA -0.432 3.855 4.350 -0.106 0.000 0.263 78 T C 2.425 176.980 174.700 -0.242 0.000 1.055 78 T CA 4.136 66.148 62.100 -0.146 0.000 1.162 78 T CB -0.692 68.096 68.868 -0.133 0.000 0.863 78 T HN -0.148 8.033 8.240 -0.099 0.000 0.414 79 Q N 2.007 121.571 119.800 -0.393 0.000 2.152 79 Q HA -0.284 3.830 4.340 -0.376 0.000 0.206 79 Q C 2.080 177.631 176.000 -0.749 0.000 0.985 79 Q CA 2.621 58.065 55.803 -0.599 0.000 0.863 79 Q CB -0.227 28.009 28.738 -0.837 0.000 0.904 79 Q HN -0.003 8.043 8.270 -0.373 0.000 0.422 80 Y N -5.736 114.516 120.300 -0.081 0.000 2.466 80 Y HA 0.034 4.558 4.550 -0.044 0.000 0.272 80 Y C -1.153 174.665 175.900 -0.137 0.000 1.169 80 Y CA -0.077 57.966 58.100 -0.095 0.000 1.285 80 Y CB -0.271 38.119 38.460 -0.117 0.000 1.078 80 Y HN -0.456 7.394 8.280 -0.688 0.017 0.523 81 N N -2.810 115.813 118.700 -0.128 0.000 2.738 81 N HA -0.415 4.335 4.740 -0.097 -0.069 0.249 81 N C -1.058 174.397 175.510 -0.092 0.000 1.047 81 N CA 1.317 54.312 53.050 -0.092 0.000 0.707 81 N CB -1.347 37.102 38.487 -0.063 0.000 0.937 81 N HN -0.140 7.937 8.380 -0.192 0.188 0.545 82 I N -4.129 116.356 120.570 -0.141 0.000 2.281 82 I HA 0.118 4.203 4.170 -0.141 0.000 0.293 82 I C -1.271 174.811 176.117 -0.059 0.000 1.085 82 I CA -0.262 60.934 61.300 -0.173 0.000 1.257 82 I CB -0.868 36.855 38.000 -0.463 0.000 1.430 82 I HN -0.191 7.929 8.210 -0.150 0.000 0.489 83 R N 5.210 125.697 120.500 -0.022 0.000 2.290 83 R HA 0.213 4.574 4.340 0.036 0.000 0.197 83 R C 0.259 176.603 176.300 0.073 0.000 0.913 83 R CA -0.478 55.638 56.100 0.026 0.000 1.040 83 R CB 0.227 30.533 30.300 0.010 0.000 0.992 83 R HN -0.018 8.229 8.270 -0.037 0.000 0.500 84 S N -0.842 114.898 115.700 0.068 0.000 2.513 84 S HA 0.158 4.714 4.470 0.143 0.000 0.299 84 S C -1.841 172.836 174.600 0.128 0.000 1.087 84 S CA -1.265 57.000 58.200 0.109 0.000 1.012 84 S CB 1.829 65.078 63.200 0.081 0.000 1.044 84 S HN -0.503 7.776 8.310 0.026 0.047 0.485 85 I N 5.991 126.663 120.570 0.169 0.000 2.382 85 I HA 0.339 4.587 4.170 0.129 0.000 0.285 85 I C -1.813 174.388 176.117 0.140 0.000 1.007 85 I CA -4.654 56.724 61.300 0.130 0.000 1.142 85 I CB 0.187 38.189 38.000 0.002 0.000 1.289 85 I HN 0.338 8.673 8.210 0.209 0.000 0.453 86 P HA 0.431 5.144 4.420 0.183 -0.183 0.278 86 P C -1.480 175.920 177.300 0.166 0.000 1.258 86 P CA -1.149 62.054 63.100 0.171 0.000 0.811 86 P CB 1.661 33.471 31.700 0.183 0.000 1.063 87 T N 0.198 114.879 114.554 0.212 0.000 2.909 87 T HA 0.405 4.969 4.350 0.149 -0.124 0.299 87 T C -2.114 172.778 174.700 0.321 0.000 1.073 87 T CA -0.448 61.753 62.100 0.168 0.000 0.999 87 T CB 3.553 72.415 68.868 -0.009 0.000 1.098 87 T HN -0.150 8.267 8.240 0.296 0.000 0.477 88 V N 5.131 125.228 119.914 0.305 0.000 2.709 88 V HA 1.001 5.712 4.120 0.532 -0.272 0.308 88 V C -2.915 173.436 176.094 0.427 0.000 1.062 88 V CA -3.232 59.322 62.300 0.423 0.000 0.901 88 V CB 3.723 35.801 31.823 0.425 0.000 1.003 88 V HN 0.787 9.118 8.190 0.235 0.000 0.425 89 L N 6.793 128.279 121.223 0.438 0.000 2.346 89 L HA 0.541 5.221 4.340 0.328 -0.143 0.274 89 L C -1.406 175.639 176.870 0.293 0.000 1.007 89 L CA -0.935 54.107 54.840 0.337 0.000 0.818 89 L CB 3.088 45.256 42.059 0.181 0.000 1.284 89 L HN -0.248 8.289 8.230 0.512 0.000 0.424 90 F N 1.061 121.018 119.950 0.012 0.000 2.403 90 F HA 0.675 5.588 4.527 0.327 -0.191 0.355 90 F C -0.768 174.919 175.800 -0.188 0.000 1.119 90 F CA -2.039 56.034 58.000 0.121 0.000 1.007 90 F CB 1.139 40.286 39.000 0.245 0.000 1.194 90 F HN 0.880 9.354 8.300 0.290 0.000 0.443 91 F N 2.502 122.444 119.950 -0.013 0.000 2.523 91 F HA 0.726 5.308 4.527 -0.192 -0.169 0.329 91 F C -0.420 175.282 175.800 -0.163 0.000 1.061 91 F CA -1.327 56.589 58.000 -0.140 0.000 0.967 91 F CB 3.391 42.316 39.000 -0.123 0.000 1.218 91 F HN 1.024 9.606 8.300 0.470 0.000 0.480 92 K N 1.110 121.506 120.400 -0.006 0.000 2.878 92 K HA 0.068 4.518 4.320 0.218 0.000 0.204 92 K C -0.615 176.043 176.600 0.097 0.000 1.093 92 K CA 0.576 56.897 56.287 0.056 0.000 1.250 92 K CB 1.823 34.299 32.500 -0.040 0.000 1.692 92 K HN 0.791 8.907 8.250 -0.049 0.105 0.470 93 N N -0.478 118.257 118.700 0.058 0.000 3.044 93 N HA 0.003 4.757 4.740 0.023 0.000 0.254 93 N C 0.039 175.561 175.510 0.020 0.000 1.253 93 N CA -1.166 51.903 53.050 0.032 0.000 0.944 93 N CB -1.407 37.098 38.487 0.030 0.000 1.217 93 N HN -0.065 8.341 8.380 0.042 0.000 0.498 94 G N -0.481 108.320 108.800 0.001 0.000 2.249 94 G HA2 -0.469 3.558 3.960 -0.028 0.000 0.273 94 G HA3 -0.469 3.423 3.960 -0.114 0.000 0.273 94 G C -1.619 173.364 174.900 0.139 0.000 1.036 94 G CA 1.020 46.120 45.100 -0.000 0.000 0.824 94 G HN 0.030 8.299 8.290 -0.034 0.000 0.504 95 E N -2.488 117.830 120.200 0.198 0.000 2.263 95 E HA 0.101 4.537 4.350 0.143 0.000 0.268 95 E C -2.031 174.597 176.600 0.047 0.000 0.884 95 E CA -2.203 54.272 56.400 0.124 0.000 0.766 95 E CB 3.380 33.098 29.700 0.030 0.000 1.196 95 E HN -0.437 8.061 8.360 0.230 0.000 0.416 96 R N 5.391 125.835 120.500 -0.092 0.000 2.297 96 R HA 0.018 4.065 4.340 -0.676 -0.112 0.308 96 R C -0.409 175.714 176.300 -0.295 0.000 1.029 96 R CA 0.345 56.176 56.100 -0.449 0.000 0.929 96 R CB 0.973 30.912 30.300 -0.603 0.000 1.046 96 R HN 0.496 8.748 8.270 -0.031 0.000 0.461 97 K N 4.802 124.997 120.400 -0.342 0.000 2.353 97 K HA 0.263 4.462 4.320 -0.202 0.000 0.206 97 K C -0.320 176.197 176.600 -0.139 0.000 1.191 97 K CA -0.082 56.049 56.287 -0.260 0.000 0.897 97 K CB 1.248 33.447 32.500 -0.500 0.000 1.283 97 K HN 0.995 8.876 8.250 -0.421 0.116 0.477 98 E N 0.245 120.392 120.200 -0.088 0.000 2.331 98 E HA 0.228 4.548 4.350 -0.049 0.000 0.275 98 E C -2.596 174.023 176.600 0.031 0.000 0.895 98 E CA -0.684 55.698 56.400 -0.030 0.000 0.753 98 E CB 3.357 33.031 29.700 -0.043 0.000 1.216 98 E HN -0.365 7.944 8.360 -0.086 0.000 0.434 99 S N 3.603 119.309 115.700 0.010 0.000 2.707 99 S HA 0.446 5.136 4.470 0.146 -0.133 0.312 99 S C -0.445 174.180 174.600 0.042 0.000 1.116 99 S CA -1.077 57.157 58.200 0.057 0.000 1.078 99 S CB 1.071 64.284 63.200 0.021 0.000 0.997 99 S HN 0.303 8.602 8.310 -0.019 0.000 0.477 100 I N 6.856 127.480 120.570 0.091 0.000 2.307 100 I HA 0.164 4.347 4.170 0.021 0.000 0.287 100 I C -1.238 174.934 176.117 0.091 0.000 1.054 100 I CA -0.972 60.367 61.300 0.065 0.000 1.218 100 I CB 0.367 38.398 38.000 0.052 0.000 1.398 100 I HN 0.711 9.039 8.210 0.198 0.000 0.475 101 I N 6.641 127.242 120.570 0.051 0.000 2.556 101 I HA -0.359 3.838 4.170 0.044 0.000 0.284 101 I C 2.018 178.171 176.117 0.061 0.000 1.114 101 I CA -0.593 60.734 61.300 0.046 0.000 1.418 101 I CB -1.559 36.455 38.000 0.023 0.000 1.394 101 I HN 0.105 8.334 8.210 0.032 0.000 0.552 102 G N 8.575 117.421 108.800 0.077 0.000 2.454 102 G HA2 -0.380 3.622 3.960 0.071 0.000 0.225 102 G HA3 -0.380 3.667 3.960 0.088 -0.035 0.225 102 G C -0.633 174.331 174.900 0.106 0.000 1.138 102 G CA 0.166 45.317 45.100 0.085 0.000 0.667 102 G HN 0.157 8.496 8.290 0.080 0.000 0.512 103 A N -0.724 122.166 122.820 0.116 0.000 2.783 103 A HA -0.304 4.106 4.320 0.150 0.000 0.292 103 A C -0.817 176.840 177.584 0.123 0.000 1.495 103 A CA 1.157 53.282 52.037 0.146 0.000 0.787 103 A CB -1.111 18.006 19.000 0.195 0.000 1.017 103 A HN -0.264 7.847 8.150 0.103 0.102 0.516 104 V N -8.544 111.425 119.914 0.093 0.000 3.151 104 V HA 0.273 4.443 4.120 0.084 0.000 0.241 104 V C -1.650 174.481 176.094 0.062 0.000 1.173 104 V CA -0.272 62.074 62.300 0.077 0.000 1.154 104 V CB -1.176 30.688 31.823 0.069 0.000 0.898 104 V HN 0.045 8.263 8.190 0.082 0.021 0.473 105 P HA 0.217 4.660 4.420 0.037 0.000 0.273 105 P C -0.302 177.023 177.300 0.041 0.000 1.428 105 P CA -0.706 62.417 63.100 0.038 0.000 0.995 105 P CB -0.792 30.923 31.700 0.025 0.000 1.286 106 K N 6.539 126.969 120.400 0.049 0.000 2.077 106 K HA -0.567 3.800 4.320 0.078 0.000 0.213 106 K C 1.702 178.333 176.600 0.052 0.000 1.051 106 K CA 4.263 60.586 56.287 0.060 0.000 0.929 106 K CB -0.218 32.314 32.500 0.053 0.000 0.715 106 K HN 0.060 8.339 8.250 0.047 0.000 0.451 107 S N -4.005 111.716 115.700 0.034 0.000 2.370 107 S HA -0.300 4.190 4.470 0.034 0.000 0.226 107 S C 2.016 176.616 174.600 -0.000 0.000 1.033 107 S CA 3.134 61.347 58.200 0.022 0.000 1.011 107 S CB -0.731 62.478 63.200 0.014 0.000 0.852 107 S HN 0.074 8.386 8.310 0.030 0.015 0.457 108 T N 5.887 120.433 114.554 -0.013 0.000 2.746 108 T HA -0.230 4.084 4.350 -0.060 0.000 0.267 108 T C 1.892 176.524 174.700 -0.115 0.000 1.039 108 T CA 3.688 65.756 62.100 -0.053 0.000 1.142 108 T CB -0.402 68.443 68.868 -0.039 0.000 0.866 108 T HN -0.624 7.616 8.240 -0.001 0.000 0.444 109 L N 0.790 121.974 121.223 -0.066 0.000 2.046 109 L HA -0.353 3.817 4.340 -0.283 0.000 0.208 109 L C 1.992 178.827 176.870 -0.058 0.000 1.077 109 L CA 3.830 58.626 54.840 -0.073 0.000 0.747 109 L CB -0.438 41.705 42.059 0.139 0.000 0.896 109 L HN -0.495 7.730 8.230 -0.008 0.000 0.432 110 T N 0.811 115.378 114.554 0.022 0.000 2.737 110 T HA -0.410 4.018 4.350 0.130 0.000 0.265 110 T C 1.560 176.216 174.700 -0.072 0.000 1.038 110 T CA 4.823 66.961 62.100 0.063 0.000 1.144 110 T CB -0.617 68.337 68.868 0.143 0.000 0.866 110 T HN -0.166 8.099 8.240 0.042 0.000 0.434 111 D N 1.930 122.282 120.400 -0.080 0.000 2.149 111 D HA -0.284 4.309 4.640 -0.079 0.000 0.194 111 D C 2.281 178.466 176.300 -0.192 0.000 1.001 111 D CA 3.259 57.192 54.000 -0.111 0.000 0.849 111 D CB -0.302 40.446 40.800 -0.087 0.000 0.939 111 D HN 0.193 8.431 8.370 -0.044 0.105 0.449 112 S N -1.775 113.741 115.700 -0.307 0.000 2.399 112 S HA -0.251 4.050 4.470 -0.282 0.000 0.231 112 S C 1.866 176.243 174.600 -0.372 0.000 1.022 112 S CA 3.772 61.694 58.200 -0.464 0.000 0.983 112 S CB 0.083 62.667 63.200 -1.028 0.000 0.803 112 S HN -0.317 7.614 8.310 -0.308 0.193 0.480 113 I N -0.701 119.635 120.570 -0.391 0.000 2.162 113 I HA -0.374 3.326 4.170 -0.784 0.000 0.238 113 I C 1.546 177.148 176.117 -0.860 0.000 1.076 113 I CA 1.657 62.559 61.300 -0.664 0.000 1.353 113 I CB -1.563 35.997 38.000 -0.734 0.000 1.063 113 I HN -0.625 7.380 8.210 -0.341 0.000 0.408 114 E N 0.921 120.806 120.200 -0.524 0.000 2.209 114 E HA -0.302 4.044 4.350 -0.352 -0.207 0.196 114 E C 2.040 178.519 176.600 -0.202 0.000 0.993 114 E CA 2.226 58.431 56.400 -0.325 0.000 0.819 114 E CB -0.558 29.035 29.700 -0.180 0.000 0.745 114 E HN -0.622 7.462 8.360 -0.460 0.000 0.477 115 K N -0.976 119.321 120.400 -0.172 0.000 2.052 115 K HA -0.319 3.990 4.320 -0.020 0.000 0.215 115 K C 1.901 178.545 176.600 0.074 0.000 1.053 115 K CA 3.073 59.345 56.287 -0.026 0.000 0.934 115 K CB 0.273 32.789 32.500 0.026 0.000 0.717 115 K HN -0.328 7.779 8.250 -0.212 0.016 0.450 116 Y N -7.671 112.613 120.300 -0.026 0.000 2.559 116 Y HA 0.262 4.809 4.550 -0.004 0.000 0.279 116 Y C -0.022 175.878 175.900 -0.001 0.000 1.117 116 Y CA -0.499 57.598 58.100 -0.004 0.000 1.263 116 Y CB 0.532 39.001 38.460 0.015 0.000 1.230 116 Y HN -0.481 7.742 8.280 -0.095 0.000 0.528 117 L N 0.000 121.055 121.223 -0.279 0.000 2.949 117 L HA 0.000 4.329 4.340 -0.018 0.000 0.249 117 L CA 0.000 54.719 54.840 -0.202 0.000 0.813 117 L CB 0.000 41.796 42.059 -0.439 0.000 0.961 117 L HN 0.000 7.621 8.230 -0.827 0.114 0.502