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 1gh5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MINRTDcNEN SYLEIHNNEG RDTLcFANAG TMPVAIYGVN WVESGNNVVT DATA SEQUENCE LQFQRNLSDP RLETITLQKW GSWNPGHIHE ILSIRIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.481 4.480 0.002 0.000 0.227 1 M C 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.304 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 I N 4.442 125.027 120.570 0.025 0.000 2.529 2 I HA 0.014 4.229 4.170 0.076 0.000 0.284 2 I C -1.385 174.799 176.117 0.112 0.000 1.082 2 I CA -0.278 61.061 61.300 0.065 0.000 1.406 2 I CB 0.940 38.947 38.000 0.011 0.000 1.405 2 I HN 0.090 8.305 8.210 0.007 0.000 0.548 3 N N 7.849 126.644 118.700 0.158 0.000 2.277 3 N HA 0.246 5.062 4.740 0.127 0.000 0.286 3 N C -1.798 173.770 175.510 0.096 0.000 1.140 3 N CA -1.175 51.945 53.050 0.117 0.000 0.799 3 N CB 3.378 41.884 38.487 0.033 0.000 1.596 3 N HN 0.243 8.724 8.380 0.168 0.000 0.473 4 R N 2.642 123.147 120.500 0.008 0.000 2.345 4 R HA -0.053 3.928 4.340 -0.598 0.000 0.331 4 R C -0.916 175.255 176.300 -0.215 0.000 1.067 4 R CA 0.764 56.721 56.100 -0.239 0.000 0.962 4 R CB -0.021 30.182 30.300 -0.161 0.000 0.987 4 R HN 0.383 8.683 8.270 0.051 0.000 0.451 5 T N 5.244 119.627 114.554 -0.286 0.000 2.918 5 T HA 0.147 4.411 4.350 -0.144 0.000 0.286 5 T C -1.252 173.334 174.700 -0.190 0.000 1.026 5 T CA -1.720 60.261 62.100 -0.199 0.000 1.031 5 T CB 3.028 71.773 68.868 -0.204 0.000 1.046 5 T HN 0.855 8.740 8.240 -0.425 0.099 0.479 6 D N 5.946 126.274 120.400 -0.119 0.000 2.690 6 D HA 0.019 4.598 4.640 -0.101 0.000 0.236 6 D C -0.969 175.300 176.300 -0.052 0.000 1.218 6 D CA -0.468 53.480 54.000 -0.085 0.000 0.829 6 D CB -0.836 39.929 40.800 -0.059 0.000 1.009 6 D HN 0.303 8.614 8.370 -0.098 0.000 0.482 7 c N -2.981 115.584 118.600 -0.058 0.000 2.091 7 c HA -0.235 4.347 4.570 0.019 0.000 0.237 7 c C 0.489 174.598 174.090 0.032 0.000 0.957 7 c CA -0.563 55.773 56.329 0.011 0.000 2.999 7 c CB -2.858 39.680 42.510 0.048 0.000 1.741 7 c HN 0.429 8.484 8.230 -0.111 0.109 0.308 8 N N 0.892 119.614 118.700 0.037 0.000 2.388 8 N HA -0.147 4.613 4.740 0.034 0.000 0.176 8 N C 0.316 175.890 175.510 0.107 0.000 1.062 8 N CA 0.534 53.614 53.050 0.051 0.000 0.895 8 N CB 0.847 39.348 38.487 0.023 0.000 1.018 8 N HN 0.310 8.694 8.380 0.006 0.000 0.456 9 E N -1.123 119.196 120.200 0.199 0.000 2.489 9 E HA 0.095 4.527 4.350 0.136 0.000 0.201 9 E C -1.749 174.977 176.600 0.210 0.000 0.752 9 E CA -0.862 55.664 56.400 0.210 0.000 0.948 9 E CB 1.723 31.585 29.700 0.271 0.000 1.871 9 E HN -0.476 8.034 8.360 0.251 0.000 0.383 10 N N 0.431 119.204 118.700 0.123 0.000 2.240 10 N HA 0.143 4.979 4.740 0.159 0.000 0.302 10 N C -1.395 174.056 175.510 -0.098 0.000 1.106 10 N CA -0.183 52.926 53.050 0.099 0.000 0.778 10 N CB 1.121 39.689 38.487 0.136 0.000 1.431 10 N HN -0.035 8.390 8.380 0.075 0.000 0.479 11 S N -1.698 113.961 115.700 -0.069 0.000 4.132 11 S HA -0.299 3.951 4.470 -0.366 0.000 0.522 11 S C -2.401 171.860 174.600 -0.565 0.000 0.769 11 S CA 1.174 59.147 58.200 -0.378 0.000 1.277 11 S CB -2.482 60.422 63.200 -0.493 0.000 0.762 11 S HN 0.300 8.683 8.310 0.122 0.000 0.675 12 Y N -3.083 117.211 120.300 -0.009 0.000 2.728 12 Y HA 0.121 4.760 4.550 -0.005 -0.091 0.330 12 Y C -0.875 175.065 175.900 0.067 0.000 1.234 12 Y CA -1.300 56.813 58.100 0.023 0.000 1.070 12 Y CB 2.826 41.316 38.460 0.050 0.000 1.300 12 Y HN -0.546 7.785 8.280 0.085 0.000 0.467 13 L N 1.465 122.887 121.223 0.331 0.000 2.276 13 L HA 0.429 5.090 4.340 0.225 -0.186 0.286 13 L C -1.554 175.495 176.870 0.298 0.000 1.061 13 L CA -0.801 54.202 54.840 0.271 0.000 0.807 13 L CB 1.328 43.538 42.059 0.251 0.000 1.177 13 L HN 0.232 8.700 8.230 0.396 0.000 0.429 14 E N 5.818 126.191 120.200 0.289 0.000 2.317 14 E HA 0.848 5.558 4.350 0.216 -0.230 0.270 14 E C -0.938 175.857 176.600 0.324 0.000 0.885 14 E CA -1.900 54.662 56.400 0.270 0.000 0.760 14 E CB 4.020 33.863 29.700 0.239 0.000 1.227 14 E HN -0.051 8.365 8.360 0.289 0.117 0.434 15 I N 1.210 121.950 120.570 0.283 0.000 2.500 15 I HA 0.362 4.686 4.170 0.256 0.000 0.286 15 I C -1.631 174.603 176.117 0.194 0.000 1.063 15 I CA -0.580 60.866 61.300 0.243 0.000 1.062 15 I CB 2.979 41.119 38.000 0.235 0.000 1.223 15 I HN 0.535 8.770 8.210 0.214 0.104 0.435 16 H N 6.053 125.190 119.070 0.112 0.000 2.792 16 H HA 0.745 5.533 4.556 0.029 -0.215 0.298 16 H C -0.921 174.410 175.328 0.004 0.000 1.042 16 H CA -2.708 53.369 56.048 0.047 0.000 1.300 16 H CB 0.302 30.086 29.762 0.037 0.000 1.431 16 H HN 0.331 8.570 8.280 -0.069 0.000 0.496 17 N N 3.419 122.071 118.700 -0.080 0.000 2.643 17 N HA 0.325 4.962 4.740 -0.273 -0.061 0.305 17 N C 0.256 175.703 175.510 -0.104 0.000 1.283 17 N CA -2.343 50.603 53.050 -0.174 0.000 0.946 17 N CB 2.152 40.529 38.487 -0.184 0.000 1.149 17 N HN -0.427 7.949 8.380 -0.006 0.000 0.600 18 N N -2.545 116.039 118.700 -0.193 0.000 2.754 18 N HA -0.388 4.276 4.740 -0.127 0.000 0.248 18 N C -1.166 174.342 175.510 -0.003 0.000 1.093 18 N CA 1.445 54.439 53.050 -0.093 0.000 0.699 18 N CB -1.553 36.916 38.487 -0.031 0.000 1.016 18 N HN 0.480 8.524 8.380 -0.373 0.113 0.552 19 E N -7.579 112.622 120.200 0.001 0.000 2.694 19 E HA -0.414 4.254 4.350 0.064 -0.279 0.272 19 E C -0.168 176.489 176.600 0.095 0.000 1.040 19 E CA 0.618 57.054 56.400 0.059 0.000 0.809 19 E CB -1.899 27.840 29.700 0.065 0.000 1.389 19 E HN 0.157 8.462 8.360 -0.070 0.013 0.413 20 G N -3.076 105.818 108.800 0.157 0.000 2.248 20 G HA2 -0.402 3.764 3.960 0.344 0.000 0.252 20 G HA3 -0.402 3.641 3.960 0.138 0.000 0.252 20 G C -0.825 174.117 174.900 0.071 0.000 1.085 20 G CA 0.027 45.242 45.100 0.192 0.000 0.845 20 G HN -0.271 7.952 8.290 0.112 0.134 0.494 21 R N -1.316 119.217 120.500 0.055 0.000 2.103 21 R HA 0.148 4.500 4.340 0.020 0.000 0.212 21 R C -0.621 175.695 176.300 0.026 0.000 1.107 21 R CA 1.291 57.407 56.100 0.028 0.000 1.025 21 R CB 1.510 31.822 30.300 0.020 0.000 0.929 21 R HN 0.304 8.499 8.270 0.054 0.107 0.456 22 D N 0.379 120.800 120.400 0.034 0.000 2.549 22 D HA 0.319 4.970 4.640 0.019 0.000 0.251 22 D C -1.771 174.560 176.300 0.051 0.000 1.153 22 D CA -0.683 53.334 54.000 0.030 0.000 0.861 22 D CB 2.521 43.334 40.800 0.023 0.000 1.207 22 D HN -0.570 7.822 8.370 0.037 0.000 0.543 23 T N 3.776 118.355 114.554 0.043 0.000 2.902 23 T HA 0.590 5.238 4.350 0.123 -0.225 0.283 23 T C -0.499 174.196 174.700 -0.009 0.000 1.009 23 T CA -0.429 61.709 62.100 0.063 0.000 1.051 23 T CB 1.482 70.384 68.868 0.057 0.000 0.999 23 T HN 0.211 8.462 8.240 0.019 0.000 0.474 24 L N 4.365 125.573 121.223 -0.025 0.000 2.404 24 L HA 0.296 4.474 4.340 -0.270 0.000 0.272 24 L C -1.208 175.466 176.870 -0.325 0.000 0.980 24 L CA -0.621 54.080 54.840 -0.232 0.000 0.836 24 L CB 2.409 44.344 42.059 -0.207 0.000 1.238 24 L HN 0.480 8.638 8.230 0.061 0.108 0.408 25 c N 2.792 121.158 118.600 -0.391 0.000 2.255 25 c HA 0.655 5.365 4.570 -0.071 -0.182 0.326 25 c C -0.468 173.347 174.090 -0.457 0.000 1.258 25 c CA -1.073 55.102 56.329 -0.257 0.000 1.676 25 c CB -0.682 41.756 42.510 -0.120 0.000 2.314 25 c HN 0.370 8.379 8.230 -0.368 0.000 0.509 26 F N 3.258 123.195 119.950 -0.022 0.000 2.470 26 F HA 0.792 5.432 4.527 -0.088 -0.166 0.329 26 F C -0.769 174.933 175.800 -0.164 0.000 1.072 26 F CA -1.568 56.392 58.000 -0.066 0.000 0.989 26 F CB 4.013 43.010 39.000 -0.006 0.000 1.193 26 F HN 0.843 9.251 8.300 0.179 0.000 0.481 27 A N -1.117 121.687 122.820 -0.027 0.000 2.552 27 A HA 0.369 4.600 4.320 -0.149 0.000 0.288 27 A C -2.588 174.997 177.584 0.002 0.000 1.193 27 A CA -1.258 50.640 52.037 -0.231 0.000 0.713 27 A CB 3.196 21.762 19.000 -0.723 0.000 1.305 27 A HN 0.212 8.412 8.150 0.084 0.000 0.424 28 N N -3.266 115.479 118.700 0.074 0.000 4.433 28 N HA -0.343 4.461 4.740 0.106 0.000 0.336 28 N C 0.021 175.580 175.510 0.081 0.000 1.936 28 N CA 0.855 53.954 53.050 0.082 0.000 2.986 28 N CB 0.565 39.075 38.487 0.038 0.000 0.351 28 N HN 0.261 8.737 8.380 0.160 0.000 0.817 29 A N -2.129 120.731 122.820 0.067 0.000 2.225 29 A HA -0.202 4.163 4.320 0.074 0.000 0.215 29 A C 0.589 178.179 177.584 0.010 0.000 1.164 29 A CA 0.947 53.013 52.037 0.048 0.000 0.710 29 A CB 0.466 19.487 19.000 0.034 0.000 0.780 29 A HN 0.175 8.364 8.150 0.064 0.000 0.473 30 G N -3.997 104.809 108.800 0.010 0.000 2.765 30 G HA2 -0.280 3.668 3.960 -0.020 0.000 0.230 30 G HA3 -0.280 3.695 3.960 0.001 -0.015 0.230 30 G C -1.510 173.367 174.900 -0.038 0.000 1.238 30 G CA 0.194 45.287 45.100 -0.011 0.000 0.854 30 G HN -0.366 7.856 8.290 0.026 0.084 0.579 31 T N 2.687 117.207 114.554 -0.057 0.000 3.031 31 T HA 0.292 4.713 4.350 -0.105 -0.133 0.305 31 T C -1.176 173.475 174.700 -0.081 0.000 0.985 31 T CA -0.446 61.603 62.100 -0.086 0.000 1.008 31 T CB 2.138 70.947 68.868 -0.098 0.000 1.005 31 T HN -0.056 8.156 8.240 -0.047 0.000 0.444 32 M N 3.621 123.157 119.600 -0.107 0.000 2.575 32 M HA 0.656 5.099 4.480 -0.062 0.000 0.284 32 M C -3.069 173.168 176.300 -0.105 0.000 1.253 32 M CA -2.906 52.344 55.300 -0.083 0.000 0.861 32 M CB 2.818 35.387 32.600 -0.052 0.000 1.733 32 M HN 0.448 8.645 8.290 -0.155 0.000 0.462 33 P HA 0.131 4.509 4.420 -0.071 0.000 0.276 33 P C -1.745 175.524 177.300 -0.052 0.000 1.243 33 P CA -0.084 62.981 63.100 -0.058 0.000 0.768 33 P CB -0.221 31.462 31.700 -0.029 0.000 0.856 34 V N -2.106 117.766 119.914 -0.069 0.000 3.102 34 V HA 0.319 4.446 4.120 0.011 0.000 0.312 34 V C -2.139 173.931 176.094 -0.040 0.000 1.135 34 V CA -3.420 58.858 62.300 -0.038 0.000 1.022 34 V CB 4.273 36.038 31.823 -0.096 0.000 1.056 34 V HN -0.397 7.659 8.190 -0.081 0.085 0.436 35 A N 1.387 124.198 122.820 -0.014 0.000 2.340 35 A HA 0.742 5.579 4.320 -0.255 -0.671 0.297 35 A C -1.301 176.195 177.584 -0.147 0.000 1.195 35 A CA -1.651 50.312 52.037 -0.124 0.000 0.769 35 A CB 1.560 20.591 19.000 0.053 0.000 1.163 35 A HN 0.076 8.257 8.150 0.051 0.000 0.472 36 I N 3.168 123.537 120.570 -0.336 0.000 2.439 36 I HA 0.084 4.234 4.170 -0.033 0.000 0.283 36 I C -2.241 173.639 176.117 -0.394 0.000 1.023 36 I CA -0.454 60.725 61.300 -0.202 0.000 1.100 36 I CB 2.309 40.270 38.000 -0.064 0.000 1.238 36 I HN 0.166 8.149 8.210 -0.419 -0.025 0.445 37 Y N 4.564 124.784 120.300 -0.133 0.000 2.330 37 Y HA -0.034 4.547 4.550 -0.169 -0.133 0.336 37 Y C 0.773 176.499 175.900 -0.289 0.000 1.036 37 Y CA -1.496 56.500 58.100 -0.173 0.000 1.125 37 Y CB 1.036 39.415 38.460 -0.136 0.000 1.194 37 Y HN -0.012 8.419 8.280 0.252 0.000 0.469 38 G N 4.491 113.105 108.800 -0.310 0.000 2.452 38 G HA2 -0.367 2.577 3.960 -1.516 0.000 0.275 38 G HA3 -0.367 2.703 3.960 -1.485 0.000 0.275 38 G C -1.669 172.908 174.900 -0.538 0.000 1.131 38 G CA -0.054 44.402 45.100 -1.073 0.000 1.031 38 G HN 1.501 9.514 8.290 -0.066 0.237 0.511 39 V N -0.554 119.117 119.914 -0.404 0.000 2.405 39 V HA -0.264 3.605 4.120 -0.418 0.000 0.264 39 V C -0.954 174.812 176.094 -0.545 0.000 1.048 39 V CA -0.004 61.998 62.300 -0.496 0.000 0.966 39 V CB -0.441 30.982 31.823 -0.666 0.000 1.015 39 V HN -0.270 7.713 8.190 -0.317 0.017 0.477 40 N N 7.353 125.769 118.700 -0.474 0.000 2.482 40 N HA 0.095 4.728 4.740 -0.279 -0.061 0.179 40 N C -1.153 174.182 175.510 -0.291 0.000 1.039 40 N CA 2.341 55.198 53.050 -0.321 0.000 0.884 40 N CB 2.760 41.171 38.487 -0.127 0.000 1.113 40 N HN -0.151 7.928 8.380 -0.501 0.000 0.440 41 W N -1.811 119.029 121.300 -0.766 0.000 3.275 41 W HA 0.713 5.555 4.660 -0.283 -0.352 0.306 41 W C -3.129 173.217 176.519 -0.289 0.000 1.259 41 W CA -0.208 56.912 57.345 -0.375 0.000 1.194 41 W CB 3.008 32.604 29.460 0.225 0.000 1.375 41 W HN -0.601 7.057 8.180 -0.868 0.000 0.564 42 V N 3.706 123.718 119.914 0.163 0.000 2.841 42 V HA 0.459 4.991 4.120 0.488 -0.119 0.310 42 V C -1.474 174.855 176.094 0.392 0.000 1.090 42 V CA -1.977 60.545 62.300 0.370 0.000 0.930 42 V CB 4.292 36.304 31.823 0.315 0.000 1.014 42 V HN 0.595 8.482 8.190 -0.472 0.020 0.425 43 E N 5.912 126.410 120.200 0.498 0.000 2.250 43 E HA 0.470 5.154 4.350 0.556 0.000 0.269 43 E C -0.834 175.924 176.600 0.263 0.000 1.018 43 E CA -1.076 55.594 56.400 0.450 0.000 0.873 43 E CB 1.924 31.876 29.700 0.419 0.000 1.134 43 E HN 1.041 9.547 8.360 0.471 0.136 0.403 44 S N 1.156 116.982 115.700 0.210 0.000 2.413 44 S HA 0.244 4.767 4.470 0.088 0.000 0.170 44 S C -0.639 173.956 174.600 -0.009 0.000 1.294 44 S CA -0.566 57.686 58.200 0.086 0.000 1.201 44 S CB 0.426 63.644 63.200 0.029 0.000 1.328 44 S HN 0.251 8.725 8.310 0.273 0.000 0.418 45 G N 2.674 111.428 108.800 -0.077 0.000 2.492 45 G HA2 -0.356 3.440 3.960 -0.275 0.000 0.308 45 G HA3 -0.356 3.273 3.960 -0.460 0.055 0.308 45 G C -0.821 173.534 174.900 -0.909 0.000 1.323 45 G CA 0.119 44.945 45.100 -0.456 0.000 1.132 45 G HN 0.160 8.349 8.290 0.025 0.117 0.630 46 N N 2.182 119.877 118.700 -1.675 0.000 3.117 46 N HA -0.253 3.725 4.740 -1.270 0.000 0.323 46 N C -1.742 173.418 175.510 -0.582 0.000 1.245 46 N CA 0.180 52.468 53.050 -1.270 0.000 1.191 46 N CB -1.721 36.110 38.487 -1.092 0.000 1.451 46 N HN 0.151 7.238 8.380 -2.156 0.000 0.555 47 N N -0.811 117.638 118.700 -0.420 0.000 2.367 47 N HA 0.051 4.670 4.740 -0.203 0.000 0.278 47 N C -2.176 173.228 175.510 -0.177 0.000 1.117 47 N CA -0.891 52.021 53.050 -0.231 0.000 0.867 47 N CB 2.674 41.063 38.487 -0.164 0.000 1.649 47 N HN 0.341 8.364 8.380 -0.441 0.092 0.479 48 V N 1.134 120.951 119.914 -0.162 0.000 2.406 48 V HA 0.279 4.513 4.120 -0.230 -0.252 0.272 48 V C -1.110 174.869 176.094 -0.192 0.000 1.043 48 V CA -0.657 61.498 62.300 -0.243 0.000 0.915 48 V CB 0.739 32.339 31.823 -0.372 0.000 0.988 48 V HN 0.249 8.359 8.190 -0.134 0.000 0.466 49 V N 8.060 127.887 119.914 -0.145 0.000 2.841 49 V HA 0.321 4.573 4.120 0.219 0.000 0.310 49 V C -1.564 174.528 176.094 -0.003 0.000 1.090 49 V CA -1.939 60.377 62.300 0.027 0.000 0.930 49 V CB 4.163 36.020 31.823 0.056 0.000 1.014 49 V HN 0.002 8.090 8.190 -0.169 0.000 0.425 50 T N 7.619 122.272 114.554 0.167 0.000 2.799 50 T HA 0.380 4.871 4.350 -0.003 -0.143 0.286 50 T C -1.576 173.140 174.700 0.026 0.000 0.973 50 T CA 0.274 62.437 62.100 0.105 0.000 1.035 50 T CB 1.158 70.195 68.868 0.281 0.000 0.932 50 T HN 0.500 8.940 8.240 0.333 0.000 0.469 51 L N 5.802 127.013 121.223 -0.021 0.000 2.296 51 L HA 0.270 4.613 4.340 0.005 0.000 0.286 51 L C -1.940 174.965 176.870 0.057 0.000 1.023 51 L CA -0.780 54.071 54.840 0.017 0.000 0.812 51 L CB 1.591 43.653 42.059 0.004 0.000 1.223 51 L HN 0.672 8.864 8.230 -0.063 0.000 0.421 52 Q N 3.149 122.977 119.800 0.047 0.000 2.400 52 Q HA 0.454 4.719 4.340 -0.124 0.000 0.255 52 Q C -0.977 175.071 176.000 0.080 0.000 1.008 52 Q CA -1.011 54.780 55.803 -0.020 0.000 0.841 52 Q CB 1.367 30.070 28.738 -0.058 0.000 1.220 52 Q HN 0.005 8.288 8.270 0.022 0.000 0.474 53 F N 0.917 120.848 119.950 -0.031 0.000 2.613 53 F HA 0.479 5.074 4.527 -0.043 -0.094 0.314 53 F C -2.972 172.849 175.800 0.035 0.000 1.075 53 F CA -2.252 55.749 58.000 0.001 0.000 0.945 53 F CB 2.898 41.947 39.000 0.081 0.000 1.310 53 F HN 0.272 8.258 8.300 -0.525 0.000 0.467 54 Q N 1.449 121.350 119.800 0.170 0.000 2.368 54 Q HA 0.352 4.787 4.340 -0.030 -0.112 0.256 54 Q C 0.240 176.420 176.000 0.299 0.000 0.980 54 Q CA -1.503 54.378 55.803 0.130 0.000 0.887 54 Q CB 1.894 30.731 28.738 0.164 0.000 1.221 54 Q HN -0.158 8.244 8.270 0.220 0.000 0.458 55 R N 6.276 126.905 120.500 0.215 0.000 2.127 55 R HA -0.426 4.200 4.340 0.475 0.000 0.228 55 R C 0.064 176.497 176.300 0.221 0.000 1.125 55 R CA 3.961 60.239 56.100 0.296 0.000 0.904 55 R CB 0.399 30.812 30.300 0.188 0.000 0.831 55 R HN -0.184 8.104 8.270 0.029 0.000 0.431 56 N N -3.488 115.279 118.700 0.112 0.000 2.473 56 N HA 0.077 4.824 4.740 0.012 0.000 0.291 56 N C 0.122 175.612 175.510 -0.033 0.000 1.083 56 N CA -0.361 52.706 53.050 0.027 0.000 0.951 56 N CB 1.276 39.771 38.487 0.013 0.000 1.164 56 N HN -0.567 7.866 8.380 0.088 0.000 0.480 57 L N 3.258 124.342 121.223 -0.231 0.000 2.084 57 L HA -0.037 4.238 4.340 -0.109 0.000 0.202 57 L C 1.080 177.896 176.870 -0.091 0.000 1.074 57 L CA 2.475 57.146 54.840 -0.282 0.000 0.757 57 L CB 0.296 41.918 42.059 -0.729 0.000 0.918 57 L HN 0.294 8.357 8.230 -0.278 0.000 0.444 58 S N -1.694 113.953 115.700 -0.087 0.000 2.365 58 S HA -0.160 4.295 4.470 -0.026 0.000 0.225 58 S C 0.051 174.641 174.600 -0.015 0.000 1.039 58 S CA 2.153 60.331 58.200 -0.037 0.000 1.033 58 S CB -0.127 63.053 63.200 -0.033 0.000 0.887 58 S HN -0.280 7.957 8.310 -0.121 0.000 0.447 59 D N -1.130 119.262 120.400 -0.014 0.000 2.163 59 D HA 0.232 4.872 4.640 -0.001 0.000 0.248 59 D C -1.490 174.814 176.300 0.006 0.000 1.035 59 D CA -2.640 51.358 54.000 -0.002 0.000 0.872 59 D CB 1.477 42.276 40.800 -0.002 0.000 1.183 59 D HN -0.204 8.152 8.370 -0.023 -0.000 0.445 60 P HA 0.051 4.483 4.420 0.020 0.000 0.249 60 P C -1.355 175.943 177.300 -0.004 0.000 1.686 60 P CA -0.041 63.063 63.100 0.008 0.000 0.873 60 P CB -1.508 30.194 31.700 0.003 0.000 1.828 61 R N 1.324 121.824 120.500 0.001 0.000 2.605 61 R HA -0.047 4.281 4.340 -0.020 0.000 0.271 61 R C -1.584 174.692 176.300 -0.041 0.000 1.418 61 R CA -0.157 55.937 56.100 -0.011 0.000 1.102 61 R CB -1.118 29.187 30.300 0.008 0.000 1.131 61 R HN 0.254 8.409 8.270 0.011 0.122 0.554 62 L N 3.917 125.097 121.223 -0.072 0.000 2.380 62 L HA -0.076 4.177 4.340 -0.145 0.000 0.273 62 L C -0.127 176.610 176.870 -0.221 0.000 1.138 62 L CA 0.300 55.058 54.840 -0.137 0.000 0.832 62 L CB 0.390 42.383 42.059 -0.109 0.000 1.124 62 L HN -0.247 7.933 8.230 -0.056 0.017 0.454 63 E N 4.193 124.135 120.200 -0.431 0.000 2.292 63 E HA 0.412 4.565 4.350 -0.328 0.000 0.272 63 E C -1.599 174.566 176.600 -0.724 0.000 0.881 63 E CA -1.997 54.066 56.400 -0.562 0.000 0.754 63 E CB 3.807 33.107 29.700 -0.667 0.000 1.201 63 E HN 0.256 8.305 8.360 -0.519 0.000 0.425 64 T N -0.730 113.577 114.554 -0.412 0.000 2.856 64 T HA 0.729 5.053 4.350 -0.330 -0.172 0.283 64 T C -1.001 173.567 174.700 -0.221 0.000 1.008 64 T CA -1.759 60.165 62.100 -0.293 0.000 0.997 64 T CB 2.043 70.807 68.868 -0.173 0.000 0.992 64 T HN 0.198 8.264 8.240 -0.291 0.000 0.454 65 I N 3.274 123.730 120.570 -0.190 0.000 2.569 65 I HA 0.309 4.349 4.170 -0.218 0.000 0.290 65 I C -2.097 173.886 176.117 -0.223 0.000 1.088 65 I CA -0.908 60.241 61.300 -0.251 0.000 1.047 65 I CB 3.183 40.891 38.000 -0.486 0.000 1.237 65 I HN 0.151 8.269 8.210 -0.153 0.000 0.421 66 T N 9.947 124.379 114.554 -0.203 0.000 2.749 66 T HA 0.252 4.494 4.350 -0.179 0.000 0.287 66 T C -0.866 173.711 174.700 -0.205 0.000 0.970 66 T CA -0.073 61.910 62.100 -0.195 0.000 0.980 66 T CB 0.803 69.558 68.868 -0.188 0.000 0.924 66 T HN 0.228 8.352 8.240 -0.194 0.000 0.456 67 L N 7.633 128.741 121.223 -0.191 0.000 2.264 67 L HA 0.275 4.522 4.340 -0.155 0.000 0.289 67 L C -0.617 176.164 176.870 -0.148 0.000 1.044 67 L CA -0.612 54.136 54.840 -0.153 0.000 0.807 67 L CB 0.121 42.116 42.059 -0.106 0.000 1.192 67 L HN 0.450 8.571 8.230 -0.182 0.000 0.425 68 Q N 2.916 122.647 119.800 -0.116 0.000 2.272 68 Q HA -0.018 4.233 4.340 -0.148 0.000 0.192 68 Q C -0.625 175.315 176.000 -0.099 0.000 1.059 68 Q CA -1.580 54.158 55.803 -0.108 0.000 1.084 68 Q CB 1.075 29.773 28.738 -0.067 0.000 1.139 68 Q HN 0.349 8.561 8.270 -0.096 0.000 0.593 69 K N -0.715 119.615 120.400 -0.117 0.000 2.472 69 K HA -0.356 4.012 4.320 -0.383 -0.278 0.280 69 K C -0.183 176.388 176.600 -0.048 0.000 1.028 69 K CA 1.424 57.569 56.287 -0.235 0.000 1.045 69 K CB -0.730 31.646 32.500 -0.206 0.000 0.902 69 K HN 0.264 8.457 8.250 -0.096 0.000 0.478 70 W N -3.406 117.904 121.300 0.017 0.000 4.849 70 W HA -0.442 4.271 4.660 0.065 -0.015 0.358 70 W C -0.089 176.467 176.519 0.061 0.000 1.331 70 W CA 0.180 57.553 57.345 0.047 0.000 0.844 70 W CB -2.284 27.200 29.460 0.039 0.000 2.434 70 W HN 0.810 8.525 8.180 -0.560 0.129 1.458 71 G N -3.349 105.545 108.800 0.157 0.000 2.448 71 G HA2 0.157 4.177 3.960 0.100 0.000 0.285 71 G HA3 0.157 4.184 3.960 0.014 -0.058 0.285 71 G C -2.050 172.905 174.900 0.091 0.000 1.176 71 G CA -0.637 44.515 45.100 0.087 0.000 0.852 71 G HN -0.218 8.084 8.290 0.058 0.023 0.530 72 S N 0.099 115.775 115.700 -0.040 0.000 2.595 72 S HA 0.790 5.410 4.470 -0.054 -0.182 0.281 72 S C -1.332 172.918 174.600 -0.583 0.000 1.117 72 S CA -1.505 56.524 58.200 -0.284 0.000 0.873 72 S CB 3.708 66.786 63.200 -0.203 0.000 1.108 72 S HN -0.144 8.119 8.310 -0.079 0.000 0.477 73 W N 1.975 122.606 121.300 -1.115 0.000 2.785 73 W HA 0.167 4.466 4.660 -0.601 0.000 0.333 73 W C -2.459 173.587 176.519 -0.787 0.000 1.062 73 W CA -0.861 56.032 57.345 -0.755 0.000 1.233 73 W CB 3.259 32.480 29.460 -0.399 0.000 1.413 73 W HN 0.951 8.467 8.180 -1.039 0.041 0.489 74 N N 4.927 123.319 118.700 -0.515 0.000 2.716 74 N HA 0.561 5.482 4.740 -0.223 -0.315 0.245 74 N C -2.099 173.203 175.510 -0.346 0.000 1.495 74 N CA -2.474 50.406 53.050 -0.283 0.000 0.759 74 N CB -0.707 37.867 38.487 0.146 0.000 1.261 74 N HN 0.150 8.387 8.380 -0.239 0.000 0.515 75 P HA 0.169 4.448 4.420 -0.235 0.000 0.200 75 P C -0.489 176.664 177.300 -0.246 0.000 1.186 75 P CA 0.733 63.542 63.100 -0.485 0.000 0.896 75 P CB 0.907 32.101 31.700 -0.845 0.000 0.729 76 G N -0.276 108.372 108.800 -0.254 0.000 3.678 76 G HA2 -0.157 3.767 3.960 -0.061 0.000 0.235 76 G HA3 -0.157 3.775 3.960 -0.047 0.000 0.235 76 G C -1.705 173.200 174.900 0.008 0.000 3.905 76 G CA 0.268 45.316 45.100 -0.086 0.000 0.513 76 G HN -0.585 7.462 8.290 -0.406 0.000 0.266 77 H N 0.206 119.162 119.070 -0.190 0.000 3.542 77 H HA -0.398 4.121 4.556 -0.145 -0.050 0.325 77 H C -1.760 173.498 175.328 -0.117 0.000 0.928 77 H CA 0.927 56.897 56.048 -0.129 0.000 0.989 77 H CB -0.170 29.562 29.762 -0.049 0.000 1.497 77 H HN -0.175 7.939 8.280 -0.156 0.073 0.349 78 I N 0.836 121.358 120.570 -0.079 0.000 2.499 78 I HA 0.021 4.252 4.170 0.102 0.000 0.296 78 I C 0.582 176.810 176.117 0.185 0.000 0.992 78 I CA -1.251 60.053 61.300 0.007 0.000 1.297 78 I CB 0.503 38.348 38.000 -0.259 0.000 1.410 78 I HN -0.105 8.091 8.210 -0.298 -0.164 0.507 79 H N 8.615 127.806 119.070 0.203 0.000 2.355 79 H HA -0.337 4.443 4.556 0.373 0.000 0.293 79 H C -0.869 174.615 175.328 0.260 0.000 1.060 79 H CA 3.298 59.520 56.048 0.290 0.000 1.167 79 H CB 0.544 30.454 29.762 0.247 0.000 1.376 79 H HN 0.815 9.323 8.280 0.380 0.000 0.549 80 E N -4.975 114.833 120.200 -0.654 0.000 2.380 80 E HA 0.141 3.911 4.350 -1.271 -0.183 0.281 80 E C -2.597 173.557 176.600 -0.744 0.000 0.999 80 E CA -1.298 54.134 56.400 -1.613 0.000 0.800 80 E CB 2.675 29.370 29.700 -5.008 0.000 1.228 80 E HN -0.576 7.649 8.360 -0.225 0.000 0.436 81 I N 2.405 122.639 120.570 -0.561 0.000 2.474 81 I HA 0.003 4.188 4.170 0.026 0.000 0.287 81 I C 0.292 176.306 176.117 -0.173 0.000 1.048 81 I CA 0.230 61.425 61.300 -0.175 0.000 1.383 81 I CB -0.550 37.399 38.000 -0.084 0.000 1.412 81 I HN 0.543 8.322 8.210 -0.678 0.024 0.531 82 L N 8.481 129.674 121.223 -0.049 0.000 2.116 82 L HA -0.079 4.194 4.340 -0.056 0.033 0.200 82 L C 0.502 177.345 176.870 -0.045 0.000 1.084 82 L CA 2.125 56.939 54.840 -0.043 0.000 0.766 82 L CB 0.512 42.560 42.059 -0.018 0.000 0.930 82 L HN 0.457 8.709 8.230 0.036 0.000 0.453 83 S N -5.826 109.846 115.700 -0.047 0.000 2.671 83 S HA 0.186 4.640 4.470 -0.088 -0.038 0.277 83 S C -2.292 172.245 174.600 -0.106 0.000 1.165 83 S CA -0.671 57.482 58.200 -0.077 0.000 0.822 83 S CB 2.890 66.050 63.200 -0.067 0.000 1.150 83 S HN -0.267 8.027 8.310 -0.027 0.000 0.479 84 I N 0.665 121.133 120.570 -0.169 0.000 2.499 84 I HA 0.234 4.319 4.170 -0.142 0.000 0.288 84 I C -2.756 173.263 176.117 -0.164 0.000 1.048 84 I CA -0.593 60.580 61.300 -0.213 0.000 1.062 84 I CB 4.186 41.905 38.000 -0.469 0.000 1.238 84 I HN 0.916 8.894 8.210 -0.169 0.131 0.426 85 R N 7.159 127.603 120.500 -0.094 0.000 2.494 85 R HA 0.500 4.780 4.340 -0.100 0.000 0.305 85 R C -2.169 174.135 176.300 0.007 0.000 0.959 85 R CA -1.909 54.148 56.100 -0.072 0.000 0.864 85 R CB 3.207 33.458 30.300 -0.082 0.000 1.159 85 R HN 0.509 8.741 8.270 -0.063 0.000 0.446 86 I N 5.148 125.716 120.570 -0.003 0.000 2.441 86 I HA 0.132 4.421 4.170 0.198 0.000 0.295 86 I C -1.598 174.573 176.117 0.091 0.000 0.994 86 I CA -0.999 60.361 61.300 0.101 0.000 1.144 86 I CB 2.241 40.282 38.000 0.068 0.000 1.314 86 I HN 0.382 8.558 8.210 -0.057 0.000 0.445 87 Y N 0.000 120.285 120.300 -0.026 0.000 2.660 87 Y HA 0.000 4.534 4.550 -0.027 0.000 0.201 87 Y CA 0.000 58.084 58.100 -0.026 0.000 1.940 87 Y CB 0.000 38.440 38.460 -0.034 0.000 1.050 87 Y HN 0.000 8.592 8.280 0.520 0.000 0.758