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 1rja_1_A DATA FIRST_RESID 1 DATA SEQUENCE SEPWFFGCIS RSEAVRRLQA EGNATGAFLI RVSEKPSADY VLSVRDTQAV DATA SEQUENCE RHYKIWRRAG GRLHLNEAVS FLSLPELVNY HRAQSLSHGL RLAAPCRKHE 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 S HA 0.000 4.655 4.470 0.308 0.000 0.327 1 S C 0.000 174.708 174.600 0.180 0.000 1.055 1 S CA 0.000 58.317 58.200 0.196 0.000 1.107 1 S CB 0.000 63.282 63.200 0.137 0.000 0.593 2 E N 3.572 123.876 120.200 0.174 0.000 2.846 2 E HA 0.159 4.589 4.350 0.133 0.000 0.363 2 E C -2.430 173.952 176.600 -0.363 0.000 0.933 2 E CA -1.181 55.244 56.400 0.041 0.000 0.766 2 E CB 2.112 31.865 29.700 0.088 0.000 1.404 2 E HN 0.076 8.624 8.360 0.314 0.000 0.408 3 P HA 0.001 3.420 4.420 -1.961 -0.176 0.217 3 P C -0.856 176.390 177.300 -0.090 0.000 1.154 3 P CA 1.083 63.738 63.100 -0.741 0.000 0.841 3 P CB 0.863 32.515 31.700 -0.079 0.000 0.790 4 W N -3.235 117.903 121.300 -0.270 0.000 3.156 4 W HA -0.197 4.111 4.660 -0.588 0.000 0.450 4 W C -1.284 175.106 176.519 -0.217 0.000 1.790 4 W CA -1.020 56.123 57.345 -0.338 0.000 0.492 4 W CB -0.832 28.520 29.460 -0.179 0.000 2.871 4 W HN -0.312 7.938 8.180 0.116 0.000 0.491 5 F N -0.324 119.560 119.950 -0.111 0.000 2.557 5 F HA 0.076 4.885 4.527 0.150 -0.192 0.384 5 F C -1.391 174.316 175.800 -0.155 0.000 1.057 5 F CA -0.810 57.171 58.000 -0.033 0.000 1.169 5 F CB -0.903 38.051 39.000 -0.076 0.000 1.070 5 F HN -0.119 7.575 8.300 -1.011 0.000 0.554 6 F N 4.784 124.850 119.950 0.193 0.000 2.824 6 F HA 0.186 4.766 4.527 0.090 0.000 0.375 6 F C -0.940 174.907 175.800 0.078 0.000 1.190 6 F CA -0.340 57.723 58.000 0.105 0.000 1.180 6 F CB 3.203 42.246 39.000 0.072 0.000 1.477 6 F HN 0.774 9.178 8.300 0.415 0.145 0.542 7 G N 1.966 110.906 108.800 0.232 0.000 3.379 7 G HA2 -0.151 3.757 3.960 -0.109 0.000 0.253 7 G HA3 -0.151 3.789 3.960 -0.033 0.000 0.253 7 G C -0.113 174.823 174.900 0.061 0.000 1.262 7 G CA 0.767 45.882 45.100 0.025 0.000 0.959 7 G HN 0.381 8.809 8.290 0.230 0.000 0.524 8 C N -0.062 119.342 119.300 0.173 0.000 3.144 8 C HA 0.277 4.771 4.460 0.056 0.000 0.253 8 C C -1.695 173.336 174.990 0.068 0.000 2.010 8 C CA -1.167 57.924 59.018 0.121 0.000 1.698 8 C CB 0.621 28.464 27.740 0.172 0.000 3.346 8 C HN -0.353 7.947 8.230 0.311 0.116 0.449 9 I N -1.667 118.925 120.570 0.038 0.000 2.418 9 I HA 0.380 4.516 4.170 -0.056 0.000 0.287 9 I C -1.777 174.321 176.117 -0.031 0.000 1.008 9 I CA -1.286 59.995 61.300 -0.031 0.000 1.104 9 I CB 2.140 40.095 38.000 -0.075 0.000 1.264 9 I HN -0.828 7.418 8.210 0.059 0.000 0.438 10 S N 4.739 120.413 115.700 -0.044 0.000 2.596 10 S HA 0.058 4.725 4.470 -0.062 -0.234 0.260 10 S C 1.280 175.842 174.600 -0.063 0.000 1.336 10 S CA -0.074 58.093 58.200 -0.055 0.000 0.993 10 S CB 1.344 64.512 63.200 -0.052 0.000 0.923 10 S HN 0.482 8.764 8.310 -0.046 0.000 0.567 11 R N 2.547 122.986 120.500 -0.103 0.000 2.293 11 R HA -0.287 3.939 4.340 -0.191 0.000 0.219 11 R C 1.754 178.009 176.300 -0.075 0.000 1.091 11 R CA 3.014 59.018 56.100 -0.161 0.000 1.004 11 R CB -0.094 30.057 30.300 -0.248 0.000 0.865 11 R HN 0.756 8.963 8.270 -0.106 0.000 0.469 12 S N -1.372 114.298 115.700 -0.051 0.000 2.371 12 S HA -0.280 4.177 4.470 -0.021 0.000 0.221 12 S C 1.188 175.777 174.600 -0.018 0.000 1.036 12 S CA 3.581 61.764 58.200 -0.029 0.000 0.965 12 S CB -0.187 62.992 63.200 -0.035 0.000 0.845 12 S HN 0.235 8.437 8.310 -0.058 0.073 0.475 13 E N 1.991 122.173 120.200 -0.030 0.000 2.077 13 E HA -0.301 4.024 4.350 -0.043 0.000 0.193 13 E C 1.885 178.470 176.600 -0.024 0.000 0.989 13 E CA 3.060 59.435 56.400 -0.042 0.000 0.800 13 E CB -0.307 29.348 29.700 -0.075 0.000 0.746 13 E HN -0.287 8.050 8.360 -0.038 0.000 0.452 14 A N -1.169 121.661 122.820 0.016 0.000 1.877 14 A HA -0.272 4.065 4.320 0.028 0.000 0.216 14 A C 1.524 179.155 177.584 0.080 0.000 1.186 14 A CA 3.244 55.324 52.037 0.071 0.000 0.620 14 A CB -0.564 18.544 19.000 0.180 0.000 0.822 14 A HN -0.340 7.816 8.150 0.012 0.000 0.443 15 V N -1.734 118.251 119.914 0.120 0.000 2.332 15 V HA -0.468 3.700 4.120 0.079 0.000 0.248 15 V C 2.304 178.409 176.094 0.018 0.000 1.055 15 V CA 4.441 66.793 62.300 0.087 0.000 1.038 15 V CB -0.534 31.348 31.823 0.098 0.000 0.651 15 V HN -0.693 7.571 8.190 0.124 0.000 0.450 16 R N -2.969 117.533 120.500 0.004 0.000 2.275 16 R HA -0.113 4.216 4.340 -0.018 0.000 0.199 16 R C 1.803 178.089 176.300 -0.023 0.000 0.989 16 R CA 2.247 58.337 56.100 -0.017 0.000 1.016 16 R CB -0.149 30.136 30.300 -0.025 0.000 0.918 16 R HN -0.422 7.843 8.270 0.008 0.010 0.473 17 R N 0.010 120.497 120.500 -0.020 0.000 2.052 17 R HA -0.234 4.087 4.340 -0.032 0.000 0.224 17 R C 1.542 177.829 176.300 -0.022 0.000 1.149 17 R CA 3.041 59.124 56.100 -0.028 0.000 0.962 17 R CB 0.058 30.336 30.300 -0.037 0.000 0.856 17 R HN -0.739 7.334 8.270 -0.009 0.191 0.433 18 L N -2.538 118.675 121.223 -0.017 0.000 2.046 18 L HA -0.240 4.099 4.340 -0.003 0.000 0.208 18 L C 2.220 179.079 176.870 -0.017 0.000 1.077 18 L CA 2.758 57.590 54.840 -0.015 0.000 0.747 18 L CB -0.489 41.548 42.059 -0.036 0.000 0.896 18 L HN 0.107 8.330 8.230 -0.013 0.000 0.432 19 Q N -3.823 115.963 119.800 -0.023 0.000 2.230 19 Q HA -0.200 4.128 4.340 -0.020 0.000 0.202 19 Q C 0.736 176.723 176.000 -0.022 0.000 0.963 19 Q CA 1.877 57.667 55.803 -0.022 0.000 0.866 19 Q CB 0.480 29.204 28.738 -0.023 0.000 0.931 19 Q HN -0.829 7.426 8.270 -0.025 0.000 0.452 20 A N -0.942 121.863 122.820 -0.025 0.000 2.599 20 A HA -0.255 4.041 4.320 -0.040 0.000 0.240 20 A C 0.487 178.058 177.584 -0.022 0.000 1.109 20 A CA 0.955 52.974 52.037 -0.029 0.000 0.798 20 A CB 0.124 19.110 19.000 -0.024 0.000 1.050 20 A HN -0.874 7.133 8.150 -0.025 0.127 0.518 21 E N -0.806 119.381 120.200 -0.021 0.000 2.359 21 E HA -0.091 4.251 4.350 -0.013 0.000 0.187 21 E C 0.104 176.703 176.600 -0.002 0.000 1.081 21 E CA 0.771 57.164 56.400 -0.012 0.000 0.929 21 E CB -1.435 28.257 29.700 -0.014 0.000 1.086 21 E HN 0.401 8.744 8.360 -0.030 0.000 0.462 22 G N 0.272 109.069 108.800 -0.005 0.000 2.986 22 G HA2 0.041 3.995 3.960 -0.011 0.000 0.213 22 G HA3 0.041 3.988 3.960 -0.022 0.000 0.213 22 G C -1.437 173.444 174.900 -0.031 0.000 1.156 22 G CA -0.436 44.654 45.100 -0.017 0.000 0.763 22 G HN 0.476 8.644 8.290 -0.009 0.116 0.547 23 N N -0.306 118.383 118.700 -0.018 0.000 2.352 23 N HA 0.204 4.935 4.740 -0.015 0.000 0.291 23 N C -1.138 174.373 175.510 0.002 0.000 1.040 23 N CA -1.373 51.672 53.050 -0.008 0.000 0.864 23 N CB 2.309 40.798 38.487 0.002 0.000 1.440 23 N HN -0.875 7.443 8.380 -0.014 0.053 0.483 24 A N 4.948 127.771 122.820 0.006 0.000 3.105 24 A HA 0.119 4.442 4.320 0.004 0.000 0.272 24 A C -0.575 177.018 177.584 0.016 0.000 1.466 24 A CA -0.960 51.081 52.037 0.007 0.000 1.101 24 A CB -1.417 17.585 19.000 0.003 0.000 1.065 24 A HN 0.386 8.539 8.150 0.005 0.000 0.643 25 T N -2.479 112.090 114.554 0.024 0.000 0.550 25 T HA -0.222 4.150 4.350 0.037 0.000 0.773 25 T C -0.055 174.675 174.700 0.051 0.000 0.992 25 T CA 0.512 62.632 62.100 0.033 0.000 4.071 25 T CB -0.408 68.473 68.868 0.021 0.000 2.300 25 T HN -0.463 7.694 8.240 0.022 0.096 0.397 26 G N 2.279 111.125 108.800 0.077 0.000 2.253 26 G HA2 -0.311 3.681 3.960 0.054 0.000 0.209 26 G HA3 -0.311 3.691 3.960 0.070 0.000 0.209 26 G C -1.478 173.568 174.900 0.243 0.000 0.997 26 G CA -0.124 45.033 45.100 0.095 0.000 0.640 26 G HN 0.429 8.767 8.290 0.081 0.000 0.496 27 A N 1.203 124.161 122.820 0.230 0.000 2.520 27 A HA 0.499 5.316 4.320 0.314 -0.308 0.235 27 A C -1.072 176.786 177.584 0.456 0.000 1.065 27 A CA 0.345 52.551 52.037 0.282 0.000 0.764 27 A CB 0.729 19.786 19.000 0.096 0.000 1.002 27 A HN -0.317 7.849 8.150 0.138 0.067 0.502 28 F N -4.638 115.359 119.950 0.078 0.000 2.650 28 F HA 1.056 5.962 4.527 0.140 -0.296 0.310 28 F C -2.382 173.520 175.800 0.171 0.000 1.112 28 F CA -3.170 54.910 58.000 0.134 0.000 0.986 28 F CB 2.833 41.915 39.000 0.137 0.000 1.285 28 F HN -0.511 7.772 8.300 -0.028 0.000 0.440 29 L N -3.804 117.550 121.223 0.219 0.000 2.388 29 L HA 0.660 5.208 4.340 0.132 -0.129 0.264 29 L C -1.150 175.901 176.870 0.301 0.000 0.998 29 L CA -1.896 53.067 54.840 0.205 0.000 0.817 29 L CB 3.385 45.571 42.059 0.212 0.000 1.338 29 L HN 0.044 8.452 8.230 0.298 0.000 0.414 30 I N -0.279 120.491 120.570 0.334 0.000 2.330 30 I HA 0.421 4.959 4.170 0.399 -0.128 0.286 30 I C -0.135 176.239 176.117 0.427 0.000 1.025 30 I CA -1.307 60.242 61.300 0.415 0.000 1.197 30 I CB -0.949 37.320 38.000 0.449 0.000 1.358 30 I HN -0.156 8.240 8.210 0.311 0.000 0.467 31 R N 6.544 127.199 120.500 0.258 0.000 3.024 31 R HA 0.780 5.270 4.340 0.105 -0.087 0.224 31 R C -1.452 174.551 176.300 -0.496 0.000 1.490 31 R CA -1.776 54.337 56.100 0.022 0.000 1.057 31 R CB 2.441 32.776 30.300 0.058 0.000 1.723 31 R HN 0.949 9.368 8.270 0.248 0.000 0.520 32 V N -3.825 115.775 119.914 -0.523 0.000 2.716 32 V HA 0.407 3.792 4.120 -1.226 0.000 0.304 32 V C -0.089 175.820 176.094 -0.307 0.000 1.053 32 V CA -3.018 58.884 62.300 -0.664 0.000 0.984 32 V CB 1.327 32.889 31.823 -0.436 0.000 1.021 32 V HN 0.056 8.081 8.190 -0.275 0.000 0.467 33 S N 4.039 119.595 115.700 -0.241 0.000 2.498 33 S HA -0.073 4.322 4.470 -0.125 0.000 0.314 33 S C 0.420 174.942 174.600 -0.130 0.000 1.141 33 S CA 0.385 58.497 58.200 -0.147 0.000 1.087 33 S CB -0.583 62.537 63.200 -0.134 0.000 1.178 33 S HN -0.160 7.987 8.310 -0.272 0.000 0.533 34 E N 6.325 126.454 120.200 -0.118 0.000 2.204 34 E HA -0.260 4.035 4.350 -0.092 0.000 0.194 34 E C 0.404 176.950 176.600 -0.090 0.000 0.989 34 E CA 2.899 59.240 56.400 -0.098 0.000 0.824 34 E CB 0.058 29.701 29.700 -0.095 0.000 0.756 34 E HN 0.089 8.377 8.360 -0.120 0.000 0.477 35 K N -1.773 118.568 120.400 -0.098 0.000 2.225 35 K HA 0.168 4.442 4.320 -0.076 0.000 0.204 35 K C -0.921 175.617 176.600 -0.103 0.000 1.047 35 K CA 0.223 56.456 56.287 -0.089 0.000 0.970 35 K CB -1.700 30.749 32.500 -0.085 0.000 0.939 35 K HN 0.152 8.310 8.250 -0.106 0.028 0.472 36 P HA -0.046 4.252 4.420 -0.203 0.000 0.302 36 P C -1.244 175.952 177.300 -0.174 0.000 1.301 36 P CA -0.543 62.441 63.100 -0.193 0.000 0.770 36 P CB 0.529 32.078 31.700 -0.252 0.000 1.458 37 S N -0.057 115.507 115.700 -0.226 0.000 2.548 37 S HA 0.036 4.441 4.470 -0.107 0.000 0.276 37 S C -0.547 173.968 174.600 -0.141 0.000 1.129 37 S CA -0.272 57.838 58.200 -0.150 0.000 0.931 37 S CB 1.404 64.535 63.200 -0.115 0.000 1.068 37 S HN 0.123 8.228 8.310 -0.342 0.000 0.480 38 A N 5.875 128.657 122.820 -0.063 0.000 2.261 38 A HA -0.266 4.069 4.320 0.024 0.000 0.282 38 A C -1.165 176.416 177.584 -0.004 0.000 1.403 38 A CA 1.071 53.103 52.037 -0.007 0.000 0.753 38 A CB -0.601 18.409 19.000 0.015 0.000 1.125 38 A HN 0.666 8.785 8.150 -0.051 0.000 0.358 39 D N -2.914 117.496 120.400 0.017 0.000 2.838 39 D HA 0.278 4.996 4.640 0.130 0.000 0.334 39 D C -2.069 174.379 176.300 0.247 0.000 1.315 39 D CA -0.502 53.542 54.000 0.073 0.000 0.917 39 D CB 3.899 44.614 40.800 -0.142 0.000 1.435 39 D HN -0.709 7.661 8.370 -0.001 0.000 0.517 40 Y N -2.536 117.760 120.300 -0.007 0.000 2.492 40 Y HA 0.218 4.880 4.550 0.039 -0.089 0.346 40 Y C -1.689 174.257 175.900 0.076 0.000 0.997 40 Y CA -0.635 57.492 58.100 0.046 0.000 1.025 40 Y CB 4.518 43.027 38.460 0.081 0.000 1.263 40 Y HN -0.059 8.355 8.280 0.224 0.000 0.454 41 V N -0.734 119.266 119.914 0.144 0.000 2.555 41 V HA 0.889 5.296 4.120 0.206 -0.163 0.302 41 V C -2.183 174.064 176.094 0.254 0.000 1.038 41 V CA -3.140 59.262 62.300 0.171 0.000 0.887 41 V CB 2.408 34.273 31.823 0.070 0.000 0.991 41 V HN 0.399 8.489 8.190 0.012 0.107 0.434 42 L N 5.355 126.778 121.223 0.332 0.000 2.334 42 L HA 1.158 5.972 4.340 0.351 -0.264 0.276 42 L C -1.840 175.221 176.870 0.319 0.000 1.014 42 L CA -2.201 52.874 54.840 0.392 0.000 0.815 42 L CB 4.314 46.676 42.059 0.506 0.000 1.268 42 L HN 0.764 9.101 8.230 0.354 0.105 0.428 43 S N 4.104 119.945 115.700 0.235 0.000 2.532 43 S HA 0.847 5.353 4.470 -0.314 -0.224 0.299 43 S C -1.827 172.818 174.600 0.075 0.000 1.105 43 S CA -1.536 56.631 58.200 -0.056 0.000 1.018 43 S CB 2.674 65.774 63.200 -0.166 0.000 1.021 43 S HN 0.120 8.598 8.310 0.280 0.000 0.483 44 V N 5.116 125.049 119.914 0.031 0.000 2.588 44 V HA 0.696 5.157 4.120 0.210 -0.214 0.304 44 V C -0.876 175.234 176.094 0.026 0.000 1.042 44 V CA -3.233 59.170 62.300 0.172 0.000 0.877 44 V CB 3.505 35.573 31.823 0.409 0.000 0.996 44 V HN 1.288 9.249 8.190 -0.182 0.120 0.425 45 R N 8.046 128.571 120.500 0.042 0.000 2.328 45 R HA -0.229 4.239 4.340 -0.042 -0.153 0.207 45 R C 0.368 176.680 176.300 0.020 0.000 1.056 45 R CA 2.035 58.137 56.100 0.004 0.000 1.016 45 R CB 0.000 30.309 30.300 0.014 0.000 0.872 45 R HN 0.289 8.611 8.270 0.088 0.000 0.471 46 D N -3.425 117.011 120.400 0.061 0.000 4.541 46 D HA -0.348 4.348 4.640 0.094 0.000 0.209 46 D C 0.014 176.338 176.300 0.039 0.000 0.584 46 D CA 3.168 57.205 54.000 0.062 0.000 1.297 46 D CB -0.846 39.979 40.800 0.042 0.000 0.807 46 D HN 0.190 8.543 8.370 0.100 0.077 0.433 47 T N -1.587 112.980 114.554 0.022 0.000 3.488 47 T HA 0.159 4.519 4.350 0.016 0.000 0.312 47 T C -1.149 173.555 174.700 0.006 0.000 0.931 47 T CA -0.257 61.852 62.100 0.014 0.000 0.982 47 T CB 1.082 69.958 68.868 0.013 0.000 1.198 47 T HN 0.030 8.280 8.240 0.016 0.000 0.545 48 Q N -0.695 119.106 119.800 0.002 0.000 1.470 48 Q HA 0.016 4.353 4.340 -0.005 0.000 0.147 48 Q C -1.950 174.042 176.000 -0.013 0.000 0.461 48 Q CA 1.157 56.957 55.803 -0.005 0.000 0.805 48 Q CB 1.783 30.518 28.738 -0.004 0.000 0.813 48 Q HN 0.243 8.515 8.270 0.003 0.000 0.157 49 A N 0.008 122.818 122.820 -0.016 0.000 2.245 49 A HA -0.072 4.234 4.320 -0.023 0.000 0.279 49 A C -1.450 176.105 177.584 -0.050 0.000 1.290 49 A CA 1.144 53.166 52.037 -0.027 0.000 0.819 49 A CB 0.204 19.191 19.000 -0.023 0.000 1.173 49 A HN -0.063 8.080 8.150 -0.012 0.000 0.508 50 V N -1.950 117.918 119.914 -0.076 0.000 2.448 50 V HA 0.065 4.087 4.120 -0.162 0.000 0.295 50 V C -0.881 175.046 176.094 -0.278 0.000 1.025 50 V CA 0.032 62.230 62.300 -0.170 0.000 0.859 50 V CB 1.465 33.197 31.823 -0.153 0.000 0.988 50 V HN -0.079 8.081 8.190 -0.051 0.000 0.431 51 R N 6.585 126.850 120.500 -0.391 0.000 2.437 51 R HA 0.464 4.583 4.340 -0.369 0.000 0.310 51 R C -1.312 174.399 176.300 -0.982 0.000 0.955 51 R CA -1.969 53.824 56.100 -0.512 0.000 0.851 51 R CB 2.163 32.289 30.300 -0.291 0.000 1.161 51 R HN 0.726 8.691 8.270 -0.318 0.114 0.446 52 H N 2.230 120.838 119.070 -0.770 0.000 2.676 52 H HA 1.055 5.422 4.556 -0.629 -0.189 0.352 52 H C -0.326 174.334 175.328 -1.114 0.000 1.193 52 H CA -1.851 53.748 56.048 -0.750 0.000 1.243 52 H CB 3.328 32.912 29.762 -0.297 0.000 1.751 52 H HN 0.240 8.248 8.280 -0.453 0.000 0.567 53 Y N -3.969 116.421 120.300 0.149 0.000 2.521 53 Y HA 0.114 4.717 4.550 0.088 0.000 0.332 53 Y C -1.957 174.018 175.900 0.125 0.000 1.121 53 Y CA -1.229 56.935 58.100 0.107 0.000 1.037 53 Y CB 3.236 41.743 38.460 0.079 0.000 1.330 53 Y HN 0.725 9.034 8.280 0.048 0.000 0.452 54 K N 2.676 123.224 120.400 0.247 0.000 2.227 54 K HA 0.195 4.589 4.320 0.122 0.000 0.280 54 K C -1.312 175.390 176.600 0.171 0.000 1.041 54 K CA -0.369 56.009 56.287 0.151 0.000 0.905 54 K CB 1.210 33.753 32.500 0.072 0.000 1.068 54 K HN 0.509 8.915 8.250 0.259 0.000 0.470 55 I N 6.394 127.055 120.570 0.151 0.000 2.307 55 I HA 0.175 4.426 4.170 0.136 0.000 0.287 55 I C -1.969 174.194 176.117 0.076 0.000 1.054 55 I CA -0.715 60.672 61.300 0.145 0.000 1.218 55 I CB 0.367 38.499 38.000 0.220 0.000 1.398 55 I HN 0.969 9.162 8.210 0.141 0.102 0.475 56 W N 8.770 129.921 121.300 -0.248 0.000 2.322 56 W HA 0.312 5.377 4.660 -0.084 -0.455 0.307 56 W C -1.135 175.266 176.519 -0.197 0.000 1.220 56 W CA -1.473 55.708 57.345 -0.273 0.000 1.210 56 W CB 1.720 30.944 29.460 -0.394 0.000 1.223 56 W HN 0.279 8.406 8.180 -0.088 0.000 0.511 57 R N 6.029 126.793 120.500 0.440 0.000 2.532 57 R HA 0.493 5.215 4.340 0.284 -0.211 0.272 57 R C 0.494 177.020 176.300 0.376 0.000 1.032 57 R CA -0.948 55.353 56.100 0.335 0.000 1.089 57 R CB 2.185 32.610 30.300 0.209 0.000 1.098 57 R HN -0.211 8.571 8.270 0.430 -0.253 0.526 58 R N 2.532 123.180 120.500 0.246 0.000 2.752 58 R HA -0.008 4.415 4.340 0.139 0.000 0.279 58 R C -1.064 175.300 176.300 0.107 0.000 1.212 58 R CA -0.549 55.639 56.100 0.146 0.000 1.169 58 R CB -0.438 29.906 30.300 0.072 0.000 1.286 58 R HN 0.447 8.738 8.270 0.212 0.107 0.564 59 A N -2.651 120.254 122.820 0.141 0.000 1.978 59 A HA -0.204 4.181 4.320 0.108 0.000 0.260 59 A C -0.310 177.312 177.584 0.063 0.000 1.340 59 A CA 0.942 53.041 52.037 0.103 0.000 0.740 59 A CB -1.471 17.589 19.000 0.101 0.000 1.189 59 A HN 0.157 8.311 8.150 0.197 0.115 0.299 60 G N -1.436 107.397 108.800 0.054 0.000 3.685 60 G HA2 0.292 4.268 3.960 0.026 0.000 0.215 60 G HA3 0.292 4.268 3.960 0.026 0.000 0.215 60 G C 0.055 174.970 174.900 0.025 0.000 0.987 60 G CA 0.398 45.517 45.100 0.032 0.000 0.884 60 G HN 1.404 9.732 8.290 0.063 0.000 0.406 61 G N -1.013 107.808 108.800 0.036 0.000 3.246 61 G HA2 -0.115 3.860 3.960 0.025 0.000 0.234 61 G HA3 -0.115 3.856 3.960 0.017 0.000 0.234 61 G C -2.800 172.126 174.900 0.044 0.000 3.750 61 G CA -0.077 45.040 45.100 0.029 0.000 0.588 61 G HN -0.350 7.971 8.290 0.052 0.000 0.345 62 R N 0.150 120.694 120.500 0.074 0.000 3.008 62 R HA 0.094 4.653 4.340 0.100 -0.159 0.284 62 R C -2.652 173.750 176.300 0.170 0.000 1.187 62 R CA 0.217 56.377 56.100 0.101 0.000 1.139 62 R CB 2.407 32.744 30.300 0.062 0.000 1.273 62 R HN -0.323 7.997 8.270 0.083 0.000 0.410 63 L N 4.260 125.591 121.223 0.180 0.000 2.322 63 L HA 0.494 5.104 4.340 0.213 -0.141 0.279 63 L C -1.538 175.496 176.870 0.273 0.000 1.036 63 L CA -1.608 53.354 54.840 0.202 0.000 0.807 63 L CB 2.665 44.809 42.059 0.141 0.000 1.226 63 L HN 0.845 9.175 8.230 0.167 0.000 0.433 64 H N -1.636 117.542 119.070 0.179 0.000 3.149 64 H HA 0.588 5.377 4.556 0.127 -0.157 0.334 64 H C -0.291 175.167 175.328 0.217 0.000 1.000 64 H CA -1.076 55.064 56.048 0.153 0.000 1.415 64 H CB 1.705 31.517 29.762 0.084 0.000 1.819 64 H HN 0.622 8.830 8.280 0.054 0.104 0.486 65 L N 3.705 125.045 121.223 0.195 0.000 2.465 65 L HA 0.113 4.818 4.340 0.172 -0.262 0.224 65 L C -0.448 176.564 176.870 0.236 0.000 1.145 65 L CA 1.340 56.311 54.840 0.220 0.000 0.834 65 L CB -0.202 42.059 42.059 0.338 0.000 0.944 65 L HN 0.088 8.455 8.230 0.230 0.000 0.451 66 N N -3.618 115.268 118.700 0.309 0.000 3.106 66 N HA 0.107 5.022 4.740 0.292 0.000 0.253 66 N C -0.424 175.301 175.510 0.358 0.000 1.506 66 N CA -0.824 52.410 53.050 0.306 0.000 0.876 66 N CB 2.368 40.977 38.487 0.203 0.000 1.452 66 N HN -0.983 7.543 8.380 0.345 0.061 0.542 67 E N 0.146 120.447 120.200 0.169 0.000 2.494 67 E HA -0.121 4.174 4.350 -0.091 0.000 0.193 67 E C -0.853 175.730 176.600 -0.028 0.000 1.074 67 E CA 2.679 59.086 56.400 0.012 0.000 0.867 67 E CB -0.161 29.533 29.700 -0.010 0.000 0.924 67 E HN 0.620 9.071 8.360 0.151 0.000 0.502 68 A N -1.947 120.884 122.820 0.019 0.000 2.635 68 A HA 0.164 4.450 4.320 -0.057 0.000 0.279 68 A C -1.993 175.561 177.584 -0.050 0.000 1.122 68 A CA -0.335 51.693 52.037 -0.016 0.000 0.965 68 A CB 0.680 19.695 19.000 0.025 0.000 1.221 68 A HN 0.002 8.095 8.150 0.082 0.106 0.566 69 V N -4.925 114.977 119.914 -0.021 0.000 2.658 69 V HA 0.380 4.336 4.120 -0.274 0.000 0.259 69 V C -2.475 173.634 176.094 0.025 0.000 0.933 69 V CA -0.945 61.305 62.300 -0.083 0.000 0.871 69 V CB 0.897 32.705 31.823 -0.026 0.000 1.062 69 V HN -0.871 7.346 8.190 0.045 0.000 0.479 70 S N 3.890 119.560 115.700 -0.052 0.000 2.503 70 S HA 0.619 5.389 4.470 0.217 -0.170 0.301 70 S C -1.078 173.510 174.600 -0.019 0.000 1.087 70 S CA -1.299 56.922 58.200 0.036 0.000 1.042 70 S CB 2.847 65.992 63.200 -0.092 0.000 1.043 70 S HN -0.498 7.703 8.310 -0.183 0.000 0.489 71 F N 2.220 122.156 119.950 -0.023 0.000 2.588 71 F HA 0.286 4.778 4.527 -0.058 0.000 0.314 71 F C -0.203 175.596 175.800 -0.001 0.000 1.134 71 F CA -0.092 57.888 58.000 -0.032 0.000 0.961 71 F CB 4.377 43.360 39.000 -0.029 0.000 1.239 71 F HN 0.790 9.119 8.300 0.232 0.110 0.448 72 L N 2.098 123.384 121.223 0.106 0.000 2.113 72 L HA -0.268 4.218 4.340 0.036 -0.125 0.221 72 L C -0.279 176.658 176.870 0.112 0.000 1.084 72 L CA 2.706 57.595 54.840 0.081 0.000 0.787 72 L CB -0.021 42.073 42.059 0.058 0.000 0.893 72 L HN 0.394 8.597 8.230 -0.044 0.000 0.440 73 S N -5.754 110.046 115.700 0.167 0.000 2.740 73 S HA 0.023 4.527 4.470 0.057 0.000 0.300 73 S C -0.008 174.647 174.600 0.092 0.000 1.147 73 S CA -1.807 56.448 58.200 0.091 0.000 0.871 73 S CB 2.445 65.673 63.200 0.047 0.000 1.173 73 S HN -0.991 7.474 8.310 0.274 0.010 0.510 74 L N 2.838 124.075 121.223 0.024 0.000 1.973 74 L HA 0.113 4.494 4.340 0.069 0.000 0.208 74 L C -0.479 176.407 176.870 0.027 0.000 1.073 74 L CA 3.857 58.715 54.840 0.031 0.000 0.746 74 L CB -3.121 38.927 42.059 -0.019 0.000 0.891 74 L HN 0.458 8.675 8.230 -0.020 0.000 0.433 75 P HA -0.249 4.221 4.420 0.083 0.000 0.218 75 P C 1.814 179.079 177.300 -0.058 0.000 1.152 75 P CA 2.987 66.105 63.100 0.029 0.000 0.857 75 P CB -0.885 30.832 31.700 0.028 0.000 0.787 76 E N -2.876 117.259 120.200 -0.109 0.000 2.076 76 E HA -0.121 4.049 4.350 -0.301 0.000 0.190 76 E C 2.228 178.142 176.600 -1.143 0.000 0.979 76 E CA 2.120 58.302 56.400 -0.364 0.000 0.807 76 E CB -1.063 28.695 29.700 0.098 0.000 0.761 76 E HN 0.200 8.526 8.360 -0.022 0.020 0.454 77 L N 0.755 121.615 121.223 -0.606 0.000 2.042 77 L HA -0.326 3.601 4.340 -0.689 0.000 0.210 77 L C 1.719 178.365 176.870 -0.375 0.000 1.076 77 L CA 3.100 57.666 54.840 -0.458 0.000 0.749 77 L CB -0.671 41.413 42.059 0.042 0.000 0.893 77 L HN -0.436 7.602 8.230 -0.178 0.085 0.432 78 V N -1.326 118.492 119.914 -0.161 0.000 2.307 78 V HA -0.581 3.600 4.120 0.101 0.000 0.245 78 V C 1.793 177.811 176.094 -0.126 0.000 1.045 78 V CA 4.659 66.951 62.300 -0.014 0.000 1.024 78 V CB -0.761 31.161 31.823 0.165 0.000 0.651 78 V HN 0.218 8.332 8.190 -0.114 0.007 0.449 79 N N -0.032 118.550 118.700 -0.197 0.000 2.089 79 N HA -0.446 4.241 4.740 -0.089 0.000 0.198 79 N C 1.917 177.344 175.510 -0.139 0.000 1.017 79 N CA 3.168 56.119 53.050 -0.164 0.000 0.880 79 N CB -0.328 38.044 38.487 -0.191 0.000 1.042 79 N HN -0.693 7.555 8.380 -0.220 0.000 0.446 80 Y N -0.502 119.600 120.300 -0.330 0.000 2.263 80 Y HA -0.323 4.195 4.550 -0.053 0.000 0.292 80 Y C 1.761 177.592 175.900 -0.115 0.000 1.130 80 Y CA 3.657 61.672 58.100 -0.141 0.000 1.179 80 Y CB 0.158 38.628 38.460 0.018 0.000 0.998 80 Y HN -0.608 7.436 8.280 -0.383 0.006 0.532 81 H N 1.751 120.760 119.070 -0.102 0.000 2.387 81 H HA -0.200 4.339 4.556 -0.186 -0.095 0.299 81 H C 2.509 177.582 175.328 -0.425 0.000 1.099 81 H CA 3.381 59.264 56.048 -0.275 0.000 1.315 81 H CB -0.228 29.309 29.762 -0.375 0.000 1.380 81 H HN -0.006 8.153 8.280 -0.019 0.110 0.513 82 R N -1.303 119.041 120.500 -0.260 0.000 2.066 82 R HA -0.370 3.845 4.340 -0.363 -0.093 0.232 82 R C 1.025 177.190 176.300 -0.225 0.000 1.131 82 R CA 2.919 58.848 56.100 -0.285 0.000 0.955 82 R CB 0.073 30.238 30.300 -0.226 0.000 0.851 82 R HN -0.221 7.912 8.270 -0.209 0.012 0.432 83 A N -2.900 119.780 122.820 -0.232 0.000 1.841 83 A HA -0.080 4.147 4.320 -0.155 0.000 0.214 83 A C 0.361 177.778 177.584 -0.278 0.000 1.195 83 A CA 1.946 53.851 52.037 -0.221 0.000 0.611 83 A CB 0.282 19.162 19.000 -0.200 0.000 0.835 83 A HN -0.767 7.244 8.150 -0.233 0.000 0.443 84 Q N -1.519 117.989 119.800 -0.487 0.000 2.278 84 Q HA 0.123 4.298 4.340 -0.275 0.000 0.257 84 Q C -0.361 175.497 176.000 -0.236 0.000 0.928 84 Q CA -0.872 54.663 55.803 -0.448 0.000 0.932 84 Q CB 1.590 29.807 28.738 -0.869 0.000 1.221 84 Q HN 0.187 7.946 8.270 -0.679 0.103 0.434 85 S N 4.719 120.356 115.700 -0.104 0.000 2.597 85 S HA 0.034 4.494 4.470 -0.017 0.000 0.224 85 S C 0.696 175.331 174.600 0.057 0.000 0.955 85 S CA 0.122 58.312 58.200 -0.017 0.000 0.933 85 S CB 0.214 63.402 63.200 -0.019 0.000 0.788 85 S HN 0.534 8.784 8.310 -0.100 0.000 0.488 86 L N 2.015 123.283 121.223 0.075 0.000 1.952 86 L HA -0.342 4.051 4.340 0.089 0.000 0.236 86 L C 0.949 177.905 176.870 0.144 0.000 1.092 86 L CA 3.375 58.290 54.840 0.126 0.000 0.817 86 L CB -0.109 42.069 42.059 0.198 0.000 0.907 86 L HN -0.307 7.844 8.230 0.021 0.092 0.438 87 S N -0.405 115.430 115.700 0.226 0.000 3.544 87 S HA -0.012 4.519 4.470 0.102 0.000 0.227 87 S C -1.343 173.279 174.600 0.037 0.000 1.387 87 S CA 0.875 59.181 58.200 0.176 0.000 1.182 87 S CB -2.291 61.070 63.200 0.269 0.000 1.243 87 S HN 0.064 8.558 8.310 0.307 0.000 0.467 88 H N 0.210 119.199 119.070 -0.135 0.000 3.155 88 H HA 0.050 4.337 4.556 -0.449 0.000 0.328 88 H C -0.749 174.523 175.328 -0.094 0.000 1.059 88 H CA 0.541 56.423 56.048 -0.277 0.000 1.378 88 H CB 3.433 32.951 29.762 -0.406 0.000 1.998 88 H HN -0.385 7.840 8.280 0.072 0.099 0.480 89 G N 3.841 112.635 108.800 -0.010 0.000 2.625 89 G HA2 -0.231 3.751 3.960 0.037 0.000 0.214 89 G HA3 -0.231 3.865 3.960 0.046 -0.108 0.214 89 G C -1.281 173.654 174.900 0.058 0.000 1.132 89 G CA 1.538 46.663 45.100 0.042 0.000 0.782 89 G HN 0.389 8.620 8.290 -0.099 0.000 0.538 90 L N -3.248 118.036 121.223 0.101 0.000 2.795 90 L HA 0.059 4.415 4.340 0.028 0.000 0.260 90 L C -1.845 175.038 176.870 0.022 0.000 0.935 90 L CA -0.226 54.652 54.840 0.063 0.000 0.985 90 L CB 2.508 44.605 42.059 0.063 0.000 1.433 90 L HN -0.857 7.390 8.230 0.167 0.083 0.447 91 R N 3.682 124.143 120.500 -0.065 0.000 2.485 91 R HA -0.213 4.106 4.340 -0.263 -0.137 0.304 91 R C 0.089 176.235 176.300 -0.256 0.000 0.934 91 R CA 0.662 56.651 56.100 -0.186 0.000 1.102 91 R CB -0.312 29.899 30.300 -0.147 0.000 0.906 91 R HN 0.052 8.296 8.270 -0.042 0.000 0.407 92 L N 1.658 122.573 121.223 -0.514 0.000 2.453 92 L HA -0.295 3.911 4.340 -0.513 -0.173 0.283 92 L C 0.256 176.908 176.870 -0.364 0.000 1.284 92 L CA 1.660 56.061 54.840 -0.732 0.000 0.822 92 L CB -0.106 40.891 42.059 -1.771 0.000 1.081 92 L HN 0.008 7.843 8.230 -0.658 0.000 0.562 93 A N -1.118 121.653 122.820 -0.083 0.000 1.632 93 A HA 0.213 4.554 4.320 0.035 0.000 0.140 93 A C -2.209 175.605 177.584 0.384 0.000 1.521 93 A CA 0.938 53.055 52.037 0.133 0.000 1.881 93 A CB 1.370 20.420 19.000 0.084 0.000 1.797 93 A HN 0.062 8.244 8.150 0.054 0.000 1.234 94 A N -2.738 120.290 122.820 0.346 0.000 2.344 94 A HA 0.778 5.189 4.320 0.152 0.000 0.307 94 A C -2.801 174.763 177.584 -0.034 0.000 1.151 94 A CA -3.708 48.422 52.037 0.155 0.000 0.842 94 A CB 0.344 19.362 19.000 0.030 0.000 1.350 94 A HN -0.065 8.253 8.150 0.280 0.000 0.459 95 P HA 0.283 4.427 4.420 -0.582 -0.073 0.274 95 P C -0.878 176.253 177.300 -0.282 0.000 1.231 95 P CA -0.970 61.889 63.100 -0.402 0.000 0.790 95 P CB 0.498 31.893 31.700 -0.508 0.000 0.951 96 C N 0.866 120.035 119.300 -0.219 0.000 2.619 96 C HA -0.133 4.400 4.460 -0.080 -0.120 0.389 96 C C -0.085 174.802 174.990 -0.171 0.000 1.314 96 C CA -0.425 58.522 59.018 -0.119 0.000 1.678 96 C CB 0.140 27.860 27.740 -0.033 0.000 2.398 96 C HN 0.060 8.157 8.230 -0.222 0.000 0.582 97 R N 5.717 126.126 120.500 -0.150 0.000 2.615 97 R HA 0.013 4.217 4.340 -0.226 0.000 0.270 97 R C -0.933 175.317 176.300 -0.084 0.000 1.081 97 R CA 0.367 56.376 56.100 -0.152 0.000 1.154 97 R CB 0.897 31.124 30.300 -0.121 0.000 1.063 97 R HN 0.735 9.457 8.270 -0.114 -0.521 0.519 98 K N 0.043 120.403 120.400 -0.066 0.000 1.850 98 K HA 0.103 4.421 4.320 -0.004 0.000 0.251 98 K C -1.037 175.601 176.600 0.062 0.000 0.971 98 K CA -1.077 55.202 56.287 -0.012 0.000 0.853 98 K CB 2.758 35.233 32.500 -0.040 0.000 1.870 98 K HN 0.191 8.386 8.250 -0.092 0.000 0.704 99 H N 1.694 120.732 119.070 -0.054 0.000 2.917 99 H HA 0.276 4.808 4.556 -0.040 0.000 0.279 99 H C -1.355 173.955 175.328 -0.031 0.000 1.211 99 H CA 0.079 56.103 56.048 -0.040 0.000 1.534 99 H CB -0.559 29.182 29.762 -0.036 0.000 1.581 99 H HN 0.191 8.523 8.280 0.087 0.000 0.510 100 E N 0.000 120.126 120.200 -0.123 0.000 2.725 100 E HA 0.000 4.303 4.350 -0.078 0.000 0.291 100 E CA 0.000 56.355 56.400 -0.074 0.000 0.976 100 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 100 E HN 0.000 8.254 8.360 -0.177 0.000 0.440