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 1g4g_1_A DATA FIRST_RESID 1 DATA SEQUENCE TKAScKLPVK KATVVYQGER VKIQEKFKNG MLHGDKVSFF cKNKEKKcSY DATA SEQUENCE TEDAQcIDGT IEVPKcFKEH SSLAFWKTDA SDVKPc 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 T HA 0.000 4.315 4.350 -0.058 0.000 0.228 1 T C 0.000 174.580 174.700 -0.200 0.000 1.109 1 T CA 0.000 62.044 62.100 -0.094 0.000 1.349 1 T CB 0.000 68.815 68.868 -0.088 0.000 0.612 2 K N 0.250 120.534 120.400 -0.194 0.000 2.895 2 K HA 0.185 3.929 4.320 -0.960 0.000 0.191 2 K C -1.335 175.159 176.600 -0.177 0.000 1.117 2 K CA -0.122 55.951 56.287 -0.356 0.000 0.988 2 K CB 0.153 32.656 32.500 0.005 0.000 1.181 2 K HN 0.024 8.209 8.250 -0.110 0.000 0.598 3 A N 3.306 126.003 122.820 -0.205 0.000 2.450 3 A HA 0.117 4.410 4.320 -0.045 0.000 0.255 3 A C -0.043 177.533 177.584 -0.014 0.000 1.096 3 A CA -0.211 51.780 52.037 -0.077 0.000 0.778 3 A CB 0.760 19.712 19.000 -0.079 0.000 1.031 3 A HN 0.950 9.485 8.150 -0.300 -0.565 0.494 4 S N 3.036 118.746 115.700 0.018 0.000 2.687 4 S HA -0.057 4.583 4.470 0.055 -0.137 0.248 4 S C 0.221 174.825 174.600 0.006 0.000 1.390 4 S CA 0.538 58.757 58.200 0.030 0.000 0.963 4 S CB 0.547 63.766 63.200 0.031 0.000 0.957 4 S HN 0.031 8.349 8.310 0.012 0.000 0.584 5 c N -1.823 116.761 118.600 -0.026 0.000 2.123 5 c HA 0.280 4.837 4.570 -0.021 0.000 0.304 5 c C -0.365 173.706 174.090 -0.032 0.000 2.981 5 c CA -1.215 55.089 56.329 -0.042 0.000 1.895 5 c CB 2.069 44.519 42.510 -0.100 0.000 2.561 5 c HN 0.776 8.904 8.230 -0.049 0.072 0.336 6 K N 0.078 120.454 120.400 -0.039 0.000 2.690 6 K HA 0.194 4.513 4.320 -0.001 0.000 0.264 6 K C -1.809 174.785 176.600 -0.011 0.000 1.040 6 K CA -0.533 55.746 56.287 -0.013 0.000 0.946 6 K CB 1.855 34.351 32.500 -0.006 0.000 1.268 6 K HN 0.129 8.345 8.250 -0.057 0.000 0.473 7 L N 2.671 123.898 121.223 0.006 0.000 2.878 7 L HA -0.014 4.330 4.340 0.008 0.000 0.285 7 L C -0.702 176.188 176.870 0.034 0.000 1.090 7 L CA 0.056 54.911 54.840 0.026 0.000 1.030 7 L CB -1.171 40.925 42.059 0.061 0.000 1.431 7 L HN 0.365 8.606 8.230 0.019 0.000 0.456 8 P HA -0.062 4.377 4.420 0.032 0.000 0.220 8 P C -0.938 176.413 177.300 0.085 0.000 1.148 8 P CA 1.062 64.188 63.100 0.044 0.000 0.803 8 P CB 0.465 32.182 31.700 0.028 0.000 0.782 9 V N -3.836 116.146 119.914 0.114 0.000 3.164 9 V HA 0.226 4.418 4.120 0.120 0.000 0.313 9 V C -0.833 175.330 176.094 0.115 0.000 1.188 9 V CA -2.689 59.700 62.300 0.149 0.000 1.058 9 V CB 3.076 35.072 31.823 0.289 0.000 1.110 9 V HN -0.784 7.437 8.190 0.101 0.030 0.453 10 K N 0.435 120.898 120.400 0.105 0.000 2.374 10 K HA -0.008 4.357 4.320 0.074 0.000 0.202 10 K C -0.520 176.135 176.600 0.092 0.000 1.040 10 K CA 0.720 57.055 56.287 0.080 0.000 1.085 10 K CB 0.344 32.874 32.500 0.050 0.000 0.873 10 K HN 0.488 8.803 8.250 0.109 0.000 0.539 11 K N -2.482 117.998 120.400 0.132 0.000 3.257 11 K HA 0.142 4.523 4.320 0.101 0.000 0.196 11 K C -1.924 174.796 176.600 0.200 0.000 1.089 11 K CA -0.643 55.723 56.287 0.131 0.000 0.959 11 K CB 0.682 33.246 32.500 0.107 0.000 0.719 11 K HN -0.181 8.117 8.250 0.168 0.053 0.446 12 A N 1.277 124.232 122.820 0.225 0.000 2.289 12 A HA 0.173 4.783 4.320 0.483 0.000 0.298 12 A C -1.462 176.215 177.584 0.155 0.000 1.208 12 A CA -0.640 51.573 52.037 0.293 0.000 0.845 12 A CB 1.190 20.327 19.000 0.227 0.000 1.125 12 A HN -0.245 8.014 8.150 0.181 0.000 0.517 13 T N 7.601 122.271 114.554 0.193 0.000 2.770 13 T HA 0.705 5.340 4.350 0.097 -0.226 0.297 13 T C -0.596 174.197 174.700 0.156 0.000 0.997 13 T CA -0.335 61.850 62.100 0.143 0.000 0.949 13 T CB 0.253 69.201 68.868 0.133 0.000 0.941 13 T HN 0.316 8.745 8.240 0.314 0.000 0.457 14 V N 4.169 124.081 119.914 -0.002 0.000 3.229 14 V HA 1.010 5.158 4.120 -0.176 -0.133 0.310 14 V C -2.086 174.043 176.094 0.059 0.000 1.206 14 V CA -3.920 58.289 62.300 -0.152 0.000 1.051 14 V CB 2.681 34.190 31.823 -0.523 0.000 1.183 14 V HN 0.165 8.356 8.190 0.002 0.000 0.466 15 V N -0.049 119.845 119.914 -0.033 0.000 2.289 15 V HA 0.410 4.773 4.120 0.157 -0.149 0.272 15 V C -0.789 175.377 176.094 0.120 0.000 1.026 15 V CA -1.266 61.075 62.300 0.068 0.000 0.807 15 V CB -0.238 31.554 31.823 -0.051 0.000 1.044 15 V HN -0.258 7.906 8.190 -0.173 -0.077 0.443 16 Y N 8.578 128.887 120.300 0.014 0.000 2.404 16 Y HA 0.071 4.626 4.550 0.009 0.000 0.344 16 Y C -0.328 175.586 175.900 0.024 0.000 0.995 16 Y CA -0.650 57.469 58.100 0.031 0.000 1.201 16 Y CB 1.106 39.627 38.460 0.102 0.000 1.151 16 Y HN -0.188 8.256 8.280 0.275 0.000 0.517 17 Q N 5.037 124.670 119.800 -0.278 0.000 2.481 17 Q HA -0.247 3.950 4.340 -0.239 0.000 0.272 17 Q C -0.317 175.605 176.000 -0.130 0.000 1.157 17 Q CA 0.950 56.572 55.803 -0.303 0.000 0.935 17 Q CB -2.040 26.371 28.738 -0.546 0.000 1.338 17 Q HN 0.668 8.869 8.270 -0.116 0.000 0.494 18 G N -3.788 104.982 108.800 -0.050 0.000 2.225 18 G HA2 -0.465 3.505 3.960 0.016 0.000 0.264 18 G HA3 -0.465 3.486 3.960 -0.015 0.000 0.264 18 G C -1.751 173.163 174.900 0.022 0.000 1.060 18 G CA 0.172 45.269 45.100 -0.004 0.000 0.833 18 G HN -0.049 8.206 8.290 -0.031 0.016 0.498 19 E N -1.587 118.642 120.200 0.050 0.000 2.274 19 E HA 0.095 4.482 4.350 0.062 0.000 0.269 19 E C -1.496 175.180 176.600 0.127 0.000 0.891 19 E CA -1.550 54.893 56.400 0.072 0.000 0.784 19 E CB 3.352 33.077 29.700 0.043 0.000 1.225 19 E HN -0.299 8.091 8.360 0.058 0.005 0.412 20 R N 4.153 124.734 120.500 0.135 0.000 2.248 20 R HA 0.572 5.328 4.340 0.252 -0.265 0.328 20 R C -0.050 176.310 176.300 0.100 0.000 1.067 20 R CA 0.524 56.725 56.100 0.169 0.000 0.924 20 R CB 0.332 30.712 30.300 0.132 0.000 1.013 20 R HN 0.343 8.678 8.270 0.108 0.000 0.454 21 V N -0.385 119.591 119.914 0.104 0.000 3.114 21 V HA 0.283 4.425 4.120 0.036 0.000 0.308 21 V C -2.015 174.116 176.094 0.062 0.000 1.168 21 V CA -3.130 59.206 62.300 0.059 0.000 1.015 21 V CB 4.086 35.935 31.823 0.045 0.000 1.050 21 V HN 0.397 8.667 8.190 0.134 0.000 0.433 22 K N 2.796 123.221 120.400 0.042 0.000 2.263 22 K HA 0.200 4.770 4.320 0.074 -0.205 0.282 22 K C 1.378 178.029 176.600 0.084 0.000 1.089 22 K CA -1.033 55.290 56.287 0.060 0.000 0.907 22 K CB -0.610 31.916 32.500 0.044 0.000 1.148 22 K HN 0.284 8.546 8.250 0.019 0.000 0.470 23 I N 6.715 127.362 120.570 0.129 0.000 2.479 23 I HA -0.469 4.006 4.170 0.507 0.000 0.258 23 I C 0.521 176.748 176.117 0.184 0.000 1.165 23 I CA 3.289 64.738 61.300 0.248 0.000 1.422 23 I CB 0.205 38.282 38.000 0.127 0.000 1.087 23 I HN 0.480 8.744 8.210 0.091 0.000 0.441 24 Q N -2.918 116.950 119.800 0.113 0.000 2.369 24 Q HA -0.245 4.149 4.340 0.091 0.000 0.206 24 Q C 1.006 177.040 176.000 0.056 0.000 0.963 24 Q CA 2.403 58.257 55.803 0.085 0.000 0.894 24 Q CB -0.373 28.408 28.738 0.072 0.000 0.965 24 Q HN 0.233 8.516 8.270 0.103 0.049 0.475 25 E N -0.181 120.039 120.200 0.034 0.000 2.419 25 E HA 0.017 4.365 4.350 -0.003 0.000 0.197 25 E C 2.013 178.566 176.600 -0.077 0.000 0.920 25 E CA 1.076 57.470 56.400 -0.012 0.000 1.085 25 E CB 0.844 30.534 29.700 -0.017 0.000 1.084 25 E HN 0.497 8.694 8.360 0.045 0.190 0.490 26 K N 0.738 121.047 120.400 -0.153 0.000 2.218 26 K HA -0.228 3.891 4.320 -0.335 0.000 0.205 26 K C 0.988 177.190 176.600 -0.663 0.000 1.046 26 K CA 2.426 58.457 56.287 -0.426 0.000 0.933 26 K CB 0.112 32.294 32.500 -0.530 0.000 0.728 26 K HN -0.343 7.851 8.250 -0.093 0.000 0.454 27 F N -2.713 117.216 119.950 -0.035 0.000 2.879 27 F HA 0.212 4.714 4.527 -0.042 0.000 0.354 27 F C -0.697 175.089 175.800 -0.023 0.000 1.291 27 F CA -1.470 56.505 58.000 -0.042 0.000 1.238 27 F CB -0.829 38.130 39.000 -0.068 0.000 1.005 27 F HN -0.763 7.515 8.300 0.010 0.028 0.508 28 K N 1.074 121.522 120.400 0.080 0.000 2.127 28 K HA -0.361 3.997 4.320 0.063 0.000 0.208 28 K C 0.813 177.455 176.600 0.070 0.000 1.047 28 K CA 3.559 59.882 56.287 0.061 0.000 0.927 28 K CB -0.005 32.508 32.500 0.022 0.000 0.716 28 K HN -0.539 7.586 8.250 0.006 0.128 0.450 29 N N -0.985 117.763 118.700 0.080 0.000 2.920 29 N HA 0.024 4.795 4.740 0.051 0.000 0.310 29 N C -0.782 174.781 175.510 0.088 0.000 1.384 29 N CA -0.531 52.560 53.050 0.068 0.000 1.083 29 N CB -0.419 38.101 38.487 0.054 0.000 1.389 29 N HN -0.133 8.283 8.380 0.083 0.014 0.521 30 G N -1.308 107.548 108.800 0.094 0.000 2.855 30 G HA2 -0.395 3.671 3.960 0.027 0.000 0.352 30 G HA3 -0.395 3.721 3.960 0.030 -0.138 0.352 30 G C -2.596 172.346 174.900 0.070 0.000 1.415 30 G CA -0.376 44.756 45.100 0.054 0.000 0.871 30 G HN -0.322 7.953 8.290 0.096 0.073 0.543 31 M N -0.960 118.566 119.600 -0.123 0.000 2.537 31 M HA 0.286 4.560 4.480 -0.343 0.000 0.324 31 M C -0.108 176.091 176.300 -0.169 0.000 1.187 31 M CA -0.994 54.060 55.300 -0.411 0.000 0.993 31 M CB 2.681 34.778 32.600 -0.839 0.000 1.666 31 M HN 0.079 8.230 8.290 -0.127 0.063 0.461 32 L N -0.677 120.489 121.223 -0.094 0.000 2.492 32 L HA -0.132 4.245 4.340 0.062 0.000 0.280 32 L C 0.255 177.117 176.870 -0.015 0.000 1.240 32 L CA 0.071 54.918 54.840 0.011 0.000 0.831 32 L CB 0.399 42.495 42.059 0.062 0.000 1.100 32 L HN 0.243 8.429 8.230 -0.072 0.000 0.505 33 H N 1.294 120.339 119.070 -0.041 0.000 2.848 33 H HA -0.161 4.359 4.556 -0.060 0.000 0.317 33 H C 0.983 176.290 175.328 -0.035 0.000 1.046 33 H CA 1.711 57.733 56.048 -0.043 0.000 1.470 33 H CB 0.707 30.457 29.762 -0.020 0.000 1.483 33 H HN 0.426 8.810 8.280 0.173 0.000 0.548 34 G N 8.199 116.658 108.800 -0.569 0.000 2.253 34 G HA2 -0.415 3.417 3.960 -0.408 0.000 0.251 34 G HA3 -0.415 3.226 3.960 -0.532 0.000 0.251 34 G C -0.004 174.769 174.900 -0.212 0.000 0.998 34 G CA -0.167 44.656 45.100 -0.462 0.000 0.621 34 G HN 0.629 8.654 8.290 -0.344 0.059 0.524 35 D N 1.120 121.405 120.400 -0.191 0.000 2.658 35 D HA -0.254 4.345 4.640 -0.068 0.000 0.230 35 D C -0.627 175.576 176.300 -0.162 0.000 1.118 35 D CA 1.345 55.232 54.000 -0.189 0.000 0.848 35 D CB 0.912 41.482 40.800 -0.383 0.000 1.160 35 D HN -0.679 7.462 8.370 -0.198 0.111 0.497 36 K N 4.489 124.885 120.400 -0.006 0.000 2.183 36 K HA 0.358 4.864 4.320 -0.026 -0.201 0.274 36 K C -1.337 175.301 176.600 0.063 0.000 1.009 36 K CA -1.142 55.163 56.287 0.030 0.000 0.888 36 K CB 1.350 33.903 32.500 0.088 0.000 1.078 36 K HN 0.050 8.394 8.250 0.156 0.000 0.459 37 V N -1.097 118.806 119.914 -0.018 0.000 2.888 37 V HA 0.434 4.586 4.120 0.055 0.000 0.309 37 V C -1.607 174.434 176.094 -0.089 0.000 1.114 37 V CA -2.976 59.284 62.300 -0.066 0.000 0.940 37 V CB 2.710 34.381 31.823 -0.253 0.000 1.021 37 V HN -0.202 7.866 8.190 -0.018 0.111 0.426 38 S N 5.358 120.980 115.700 -0.131 0.000 2.541 38 S HA 0.225 4.907 4.470 0.046 -0.185 0.283 38 S C -0.713 173.728 174.600 -0.265 0.000 1.196 38 S CA -0.960 57.176 58.200 -0.107 0.000 1.062 38 S CB 1.400 64.514 63.200 -0.143 0.000 1.009 38 S HN -0.184 8.061 8.310 -0.108 0.000 0.502 39 F N 2.154 122.051 119.950 -0.088 0.000 2.421 39 F HA 0.150 4.705 4.527 0.047 0.000 0.337 39 F C 0.171 175.985 175.800 0.023 0.000 1.105 39 F CA -0.310 57.697 58.000 0.013 0.000 1.049 39 F CB 2.353 41.387 39.000 0.057 0.000 1.139 39 F HN -0.037 8.403 8.300 0.357 0.074 0.479 40 F N 4.411 124.536 119.950 0.292 0.000 2.467 40 F HA 0.362 5.186 4.527 0.162 -0.200 0.362 40 F C -0.063 175.836 175.800 0.166 0.000 1.090 40 F CA 1.775 59.887 58.000 0.187 0.000 1.202 40 F CB 0.449 39.519 39.000 0.117 0.000 1.113 40 F HN -0.110 8.516 8.300 0.544 0.000 0.541 41 c N 4.546 123.237 118.600 0.151 0.000 3.161 41 c HA 0.280 4.897 4.570 0.078 0.000 0.330 41 c C -2.153 171.656 174.090 -0.469 0.000 1.396 41 c CA -1.613 54.685 56.329 -0.052 0.000 1.536 41 c CB 4.011 46.619 42.510 0.164 0.000 1.978 41 c HN 0.931 9.199 8.230 0.063 0.000 0.454 42 K N -0.763 119.414 120.400 -0.371 0.000 2.328 42 K HA 0.534 4.704 4.320 -0.425 -0.105 0.246 42 K C -1.953 174.510 176.600 -0.228 0.000 0.955 42 K CA -1.886 54.196 56.287 -0.342 0.000 0.817 42 K CB 2.327 34.760 32.500 -0.112 0.000 1.208 42 K HN 0.427 8.578 8.250 -0.165 0.000 0.432 43 N N 1.110 119.757 118.700 -0.088 0.000 2.372 43 N HA 0.264 5.160 4.740 0.260 0.000 0.291 43 N C -0.107 175.459 175.510 0.094 0.000 1.024 43 N CA -1.137 52.015 53.050 0.169 0.000 0.873 43 N CB 2.534 41.227 38.487 0.343 0.000 1.206 43 N HN 0.841 9.030 8.380 -0.121 0.119 0.486 44 K N 4.915 125.369 120.400 0.091 0.000 2.166 44 K HA -0.044 4.303 4.320 0.046 0.000 0.201 44 K C 0.916 177.550 176.600 0.057 0.000 1.052 44 K CA 2.266 58.588 56.287 0.058 0.000 0.969 44 K CB 0.431 32.960 32.500 0.049 0.000 0.761 44 K HN 0.459 8.776 8.250 0.112 0.000 0.459 45 E N -2.336 117.904 120.200 0.067 0.000 2.347 45 E HA -0.184 4.191 4.350 0.041 0.000 0.196 45 E C 0.622 177.257 176.600 0.058 0.000 1.008 45 E CA 1.932 58.364 56.400 0.054 0.000 0.852 45 E CB 0.286 30.017 29.700 0.051 0.000 0.783 45 E HN 0.006 8.527 8.360 0.082 -0.111 0.505 46 K N -4.748 115.700 120.400 0.079 0.000 2.367 46 K HA 0.082 4.439 4.320 0.063 0.000 0.195 46 K C -0.911 175.729 176.600 0.068 0.000 1.060 46 K CA -0.249 56.086 56.287 0.079 0.000 1.022 46 K CB 1.239 33.808 32.500 0.116 0.000 0.894 46 K HN -0.566 7.703 8.250 0.098 0.039 0.540 47 K N -4.167 116.271 120.400 0.063 0.000 3.192 47 K HA -0.334 4.045 4.320 0.038 -0.036 0.278 47 K C -1.157 175.469 176.600 0.042 0.000 1.164 47 K CA 0.823 57.137 56.287 0.045 0.000 0.816 47 K CB -3.058 29.465 32.500 0.038 0.000 1.256 47 K HN -0.266 7.843 8.250 0.070 0.182 0.497 48 c N -5.416 113.213 118.600 0.049 0.000 3.336 48 c HA 0.460 5.046 4.570 0.027 0.000 0.352 48 c C -1.573 172.499 174.090 -0.028 0.000 1.567 48 c CA -2.101 54.251 56.329 0.037 0.000 1.328 48 c CB 4.035 46.592 42.510 0.078 0.000 1.922 48 c HN -0.608 7.644 8.230 0.068 0.019 0.439 49 S N -0.954 114.720 115.700 -0.044 0.000 2.726 49 S HA 0.852 5.076 4.470 -0.553 -0.086 0.308 49 S C -1.395 173.141 174.600 -0.107 0.000 1.115 49 S CA -1.453 56.605 58.200 -0.237 0.000 0.965 49 S CB 3.114 66.274 63.200 -0.066 0.000 1.145 49 S HN 0.286 8.609 8.310 0.022 0.000 0.532 50 Y N -5.610 114.783 120.300 0.155 0.000 2.871 50 Y HA 0.388 4.991 4.550 0.088 0.000 0.331 50 Y C -2.532 173.352 175.900 -0.026 0.000 1.378 50 Y CA -1.519 56.628 58.100 0.078 0.000 1.079 50 Y CB 0.853 39.342 38.460 0.048 0.000 1.441 50 Y HN 0.379 8.215 8.280 -0.739 0.000 0.446 51 T N -4.177 110.494 114.554 0.195 0.000 2.885 51 T HA 0.540 4.986 4.350 -0.202 -0.217 0.285 51 T C -0.205 174.542 174.700 0.079 0.000 1.019 51 T CA -2.031 60.021 62.100 -0.081 0.000 1.010 51 T CB 2.524 71.186 68.868 -0.343 0.000 1.022 51 T HN -0.052 8.305 8.240 0.196 0.000 0.466 52 E N 3.005 123.273 120.200 0.114 0.000 2.376 52 E HA 0.171 4.552 4.350 0.052 0.000 0.236 52 E C -0.833 175.838 176.600 0.118 0.000 0.962 52 E CA -1.434 55.038 56.400 0.120 0.000 0.768 52 E CB 1.063 30.881 29.700 0.196 0.000 1.236 52 E HN 0.206 8.602 8.360 0.113 0.031 0.431 53 D N 5.073 125.501 120.400 0.046 0.000 2.563 53 D HA -0.346 4.470 4.640 0.032 -0.157 0.229 53 D C -0.817 175.533 176.300 0.083 0.000 1.159 53 D CA 2.043 56.071 54.000 0.045 0.000 0.869 53 D CB 0.056 40.864 40.800 0.015 0.000 1.203 53 D HN 0.058 8.436 8.370 0.013 0.000 0.478 54 A N 1.406 124.282 122.820 0.092 0.000 2.524 54 A HA 0.275 4.630 4.320 0.059 0.000 0.286 54 A C -2.592 175.007 177.584 0.025 0.000 1.203 54 A CA -1.502 50.589 52.037 0.090 0.000 0.736 54 A CB 3.404 22.550 19.000 0.243 0.000 1.322 54 A HN 0.240 8.328 8.150 0.067 0.102 0.424 55 Q N -1.883 117.915 119.800 -0.004 0.000 2.331 55 Q HA 0.311 4.721 4.340 -0.054 -0.103 0.272 55 Q C -1.965 173.993 176.000 -0.070 0.000 1.062 55 Q CA -1.404 54.372 55.803 -0.045 0.000 0.806 55 Q CB 3.968 32.682 28.738 -0.040 0.000 1.312 55 Q HN 0.205 8.475 8.270 0.001 0.000 0.431 56 c N 2.931 121.462 118.600 -0.117 0.000 2.351 56 c HA 0.168 4.684 4.570 -0.090 0.000 0.359 56 c C -1.454 172.599 174.090 -0.062 0.000 1.193 56 c CA -0.084 56.177 56.329 -0.113 0.000 2.270 56 c CB 1.918 44.316 42.510 -0.186 0.000 2.369 56 c HN 0.135 8.099 8.230 -0.139 0.183 0.553 57 I N -0.276 120.321 120.570 0.046 0.000 3.354 57 I HA 0.175 4.559 4.170 0.356 0.000 0.316 57 I C -1.033 175.241 176.117 0.261 0.000 1.182 57 I CA -2.066 59.371 61.300 0.229 0.000 0.942 57 I CB 3.281 41.343 38.000 0.104 0.000 1.299 57 I HN 0.483 8.701 8.210 0.015 0.000 0.473 58 D N 2.086 122.570 120.400 0.139 0.000 2.419 58 D HA -0.265 4.460 4.640 -0.123 -0.159 0.281 58 D C 1.468 177.759 176.300 -0.015 0.000 1.398 58 D CA 1.777 55.740 54.000 -0.063 0.000 1.047 58 D CB -0.562 40.146 40.800 -0.154 0.000 1.115 58 D HN 0.186 8.640 8.370 0.140 0.000 0.540 59 G N 5.939 114.737 108.800 -0.003 0.000 2.244 59 G HA2 -0.435 3.633 3.960 -0.009 0.000 0.274 59 G HA3 -0.435 3.516 3.960 -0.015 0.000 0.274 59 G C -1.101 173.795 174.900 -0.007 0.000 1.002 59 G CA 0.684 45.779 45.100 -0.009 0.000 0.740 59 G HN 0.428 8.533 8.290 0.008 0.190 0.516 60 T N 1.353 115.908 114.554 0.002 0.000 2.909 60 T HA 0.299 4.643 4.350 -0.010 0.000 0.299 60 T C -2.262 172.433 174.700 -0.008 0.000 1.073 60 T CA -0.966 61.132 62.100 -0.003 0.000 0.999 60 T CB 3.134 72.003 68.868 0.002 0.000 1.098 60 T HN -0.452 7.608 8.240 0.020 0.192 0.477 61 I N 2.174 122.730 120.570 -0.023 0.000 2.842 61 I HA 0.217 4.368 4.170 -0.030 0.000 0.297 61 I C -2.156 173.933 176.117 -0.047 0.000 1.380 61 I CA -0.569 60.709 61.300 -0.037 0.000 1.018 61 I CB 2.980 40.949 38.000 -0.053 0.000 1.311 61 I HN 0.337 8.534 8.210 -0.023 0.000 0.439 62 E N 8.136 128.304 120.200 -0.054 0.000 2.167 62 E HA 0.219 4.531 4.350 -0.063 0.000 0.247 62 E C -0.897 175.626 176.600 -0.129 0.000 0.961 62 E CA -1.079 55.279 56.400 -0.070 0.000 0.797 62 E CB 0.048 29.719 29.700 -0.048 0.000 1.182 62 E HN 0.438 8.770 8.360 -0.047 0.000 0.437 63 V N 4.691 124.486 119.914 -0.198 0.000 2.814 63 V HA -0.196 3.569 4.120 -0.592 0.000 0.307 63 V C -1.295 174.573 176.094 -0.377 0.000 1.089 63 V CA -2.207 59.819 62.300 -0.457 0.000 1.212 63 V CB -0.401 31.128 31.823 -0.491 0.000 0.912 63 V HN -0.158 7.942 8.190 -0.151 0.000 0.497 64 P HA 0.080 4.424 4.420 -0.126 0.000 0.267 64 P C 0.603 177.848 177.300 -0.091 0.000 1.209 64 P CA -0.382 62.587 63.100 -0.217 0.000 0.763 64 P CB 0.563 32.165 31.700 -0.162 0.000 0.816 65 K N 3.573 123.958 120.400 -0.026 0.000 2.020 65 K HA -0.400 3.934 4.320 0.022 0.000 0.212 65 K C 1.075 177.713 176.600 0.064 0.000 1.050 65 K CA 3.312 59.611 56.287 0.021 0.000 0.929 65 K CB -0.420 32.088 32.500 0.013 0.000 0.714 65 K HN 0.381 8.611 8.250 -0.033 0.000 0.443 66 c N -3.230 115.419 118.600 0.082 0.000 2.397 66 c HA -0.187 4.439 4.570 0.094 0.000 0.282 66 c C 1.195 175.371 174.090 0.144 0.000 1.252 66 c CA 0.671 57.074 56.329 0.123 0.000 1.811 66 c CB -1.466 41.158 42.510 0.190 0.000 2.027 66 c HN -0.061 8.209 8.230 0.066 0.000 0.503 67 F N 0.934 120.874 119.950 -0.017 0.000 2.587 67 F HA -0.188 4.397 4.527 0.097 0.000 0.319 67 F C -1.050 174.764 175.800 0.024 0.000 1.253 67 F CA 1.588 59.588 58.000 -0.000 0.000 1.345 67 F CB 1.022 39.892 39.000 -0.215 0.000 1.172 67 F HN -0.462 7.800 8.300 0.209 0.164 0.588 68 K N 2.484 122.073 120.400 -1.352 0.000 2.716 68 K HA 0.211 4.276 4.320 -0.424 0.000 0.249 68 K C -0.817 175.226 176.600 -0.929 0.000 1.004 68 K CA -0.431 55.386 56.287 -0.784 0.000 0.968 68 K CB 1.021 33.270 32.500 -0.417 0.000 1.214 68 K HN 0.088 6.668 8.250 -2.784 0.000 0.476 69 E N 6.322 126.277 120.200 -0.409 0.000 2.086 69 E HA -0.403 4.066 4.350 0.199 0.000 0.205 69 E C -0.088 176.599 176.600 0.144 0.000 1.027 69 E CA 2.776 59.203 56.400 0.044 0.000 0.830 69 E CB 0.297 30.156 29.700 0.266 0.000 0.751 69 E HN 0.678 8.910 8.360 -0.214 0.000 0.456 70 H N -9.318 109.678 119.070 -0.124 0.000 2.404 70 H HA 0.184 4.696 4.556 -0.073 0.000 0.162 70 H C -0.781 174.507 175.328 -0.067 0.000 0.897 70 H CA -0.763 55.242 56.048 -0.071 0.000 0.739 70 H CB 1.047 30.797 29.762 -0.020 0.000 0.777 70 H HN -0.556 7.839 8.280 0.191 0.000 0.452 71 S N 2.199 117.407 115.700 -0.821 0.000 3.442 71 S HA -0.337 3.795 4.470 -0.564 0.000 0.444 71 S C -0.732 173.655 174.600 -0.355 0.000 0.738 71 S CA 0.285 58.166 58.200 -0.531 0.000 1.342 71 S CB 0.041 63.087 63.200 -0.257 0.000 1.270 71 S HN 0.180 7.782 8.310 -1.181 0.000 0.695 72 S N 3.357 118.853 115.700 -0.340 0.000 2.700 72 S HA -0.181 4.260 4.470 -0.049 0.000 0.250 72 S C -0.040 174.540 174.600 -0.033 0.000 1.355 72 S CA 1.044 59.184 58.200 -0.101 0.000 0.970 72 S CB 0.765 63.940 63.200 -0.043 0.000 0.975 72 S HN 0.135 8.160 8.310 -0.474 0.000 0.563 73 L N -2.469 118.776 121.223 0.038 0.000 3.634 73 L HA -0.309 4.154 4.340 0.205 0.000 0.647 73 L C -1.295 175.677 176.870 0.170 0.000 1.199 73 L CA -0.011 54.912 54.840 0.139 0.000 1.027 73 L CB -0.711 41.400 42.059 0.087 0.000 1.511 73 L HN -0.081 8.173 8.230 0.040 0.000 0.855 74 A N -0.302 122.578 122.820 0.100 0.000 2.666 74 A HA 0.070 4.417 4.320 0.046 0.000 0.312 74 A C -1.104 176.478 177.584 -0.004 0.000 1.471 74 A CA -0.172 51.884 52.037 0.031 0.000 1.134 74 A CB -0.587 18.382 19.000 -0.053 0.000 1.129 74 A HN 0.045 8.230 8.150 0.058 0.000 0.539 75 F N 2.641 122.571 119.950 -0.033 0.000 2.635 75 F HA 0.213 4.709 4.527 -0.053 0.000 0.362 75 F C -0.228 175.569 175.800 -0.005 0.000 1.182 75 F CA -1.443 56.560 58.000 0.004 0.000 1.119 75 F CB 2.220 41.287 39.000 0.111 0.000 1.713 75 F HN -0.330 8.159 8.300 0.314 0.000 0.512 76 W N 2.974 124.413 121.300 0.232 0.000 2.771 76 W HA -0.084 4.604 4.660 0.046 0.000 0.407 76 W C -0.611 175.957 176.519 0.081 0.000 1.221 76 W CA 1.434 58.842 57.345 0.106 0.000 1.539 76 W CB -1.293 28.238 29.460 0.119 0.000 1.647 76 W HN 0.000 8.754 8.180 0.957 0.000 0.469 77 K N 4.302 124.789 120.400 0.146 0.000 2.535 77 K HA 0.143 4.536 4.320 0.121 0.000 0.310 77 K C -1.924 174.694 176.600 0.030 0.000 1.178 77 K CA -0.557 55.792 56.287 0.103 0.000 1.052 77 K CB 0.085 32.650 32.500 0.108 0.000 1.364 77 K HN -0.273 7.992 8.250 0.024 0.000 0.475 78 T N 4.791 119.357 114.554 0.020 0.000 2.907 78 T HA 0.035 4.367 4.350 -0.031 0.000 0.298 78 T C -0.335 174.356 174.700 -0.015 0.000 1.017 78 T CA -0.439 61.653 62.100 -0.013 0.000 1.118 78 T CB 0.577 69.438 68.868 -0.013 0.000 0.948 78 T HN -0.035 8.230 8.240 0.042 0.000 0.531 79 D N 3.893 124.278 120.400 -0.025 0.000 2.424 79 D HA -0.010 4.623 4.640 -0.012 0.000 0.244 79 D C 1.011 177.304 176.300 -0.013 0.000 1.134 79 D CA 0.401 54.392 54.000 -0.015 0.000 0.881 79 D CB 0.743 41.537 40.800 -0.011 0.000 1.191 79 D HN 0.027 8.377 8.370 -0.034 0.000 0.445 80 A N 5.485 128.315 122.820 0.016 0.000 2.009 80 A HA -0.393 3.926 4.320 -0.001 0.000 0.222 80 A C 1.869 179.474 177.584 0.034 0.000 1.175 80 A CA 3.185 55.248 52.037 0.044 0.000 0.651 80 A CB -0.239 18.814 19.000 0.089 0.000 0.815 80 A HN 0.500 8.660 8.150 0.017 0.000 0.459 81 S N -3.524 112.182 115.700 0.010 0.000 2.493 81 S HA -0.258 3.772 4.470 -0.734 0.000 0.243 81 S C 0.217 174.534 174.600 -0.473 0.000 0.991 81 S CA 1.605 59.611 58.200 -0.323 0.000 0.957 81 S CB -0.344 62.820 63.200 -0.060 0.000 0.756 81 S HN 0.274 8.608 8.310 0.080 0.024 0.521 82 D N -1.164 119.092 120.400 -0.239 0.000 2.650 82 D HA 0.318 4.811 4.640 -0.245 0.000 0.265 82 D C -1.143 175.083 176.300 -0.123 0.000 1.339 82 D CA 0.026 53.911 54.000 -0.191 0.000 0.816 82 D CB 1.222 41.952 40.800 -0.117 0.000 1.091 82 D HN 0.326 8.401 8.370 -0.140 0.212 0.483 83 V N -1.339 118.509 119.914 -0.111 0.000 2.994 83 V HA 0.111 4.211 4.120 -0.032 0.000 0.318 83 V C -1.172 174.916 176.094 -0.010 0.000 1.085 83 V CA -2.262 60.014 62.300 -0.040 0.000 0.998 83 V CB 2.155 33.965 31.823 -0.021 0.000 1.063 83 V HN -0.431 7.521 8.190 -0.158 0.143 0.447 84 K N 3.590 123.999 120.400 0.014 0.000 2.205 84 K HA 0.320 4.667 4.320 0.044 0.000 0.279 84 K C -1.814 174.829 176.600 0.072 0.000 1.027 84 K CA -2.688 53.624 56.287 0.042 0.000 0.932 84 K CB 0.840 33.359 32.500 0.031 0.000 1.032 84 K HN 0.203 8.459 8.250 0.010 0.000 0.466 85 P HA 0.051 4.856 4.420 0.151 -0.294 0.268 85 P C 0.655 178.016 177.300 0.102 0.000 1.204 85 P CA -0.792 62.387 63.100 0.130 0.000 0.768 85 P CB 0.181 31.967 31.700 0.143 0.000 0.842 86 c N 0.000 118.670 118.600 0.117 0.000 2.653 86 c HA 0.000 4.617 4.570 0.079 0.000 0.325 86 c CA 0.000 56.387 56.329 0.096 0.000 1.963 86 c CB 0.000 42.584 42.510 0.123 0.000 2.134 86 c HN 0.000 8.320 8.230 0.150 0.000 0.568