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 2bn8_1_A DATA FIRST_RESID 21 DATA SEQUENCE SYVPRTEPAP PEHAIKMDSF RDVWMLRGKY VAFVLMGESF LRSPAFTVPE DATA SEQUENCE SAQRWANQIR QEGEVTE 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 21 S HA 0.000 4.351 4.470 -0.199 0.000 0.327 21 S C 0.000 174.382 174.600 -0.364 0.000 1.055 21 S CA 0.000 57.977 58.200 -0.372 0.000 1.107 21 S CB 0.000 62.753 63.200 -0.745 0.000 0.593 22 Y N -2.305 118.018 120.300 0.039 0.000 2.133 22 Y HA -0.235 4.326 4.550 0.018 0.000 0.279 22 Y C 0.442 176.361 175.900 0.031 0.000 1.209 22 Y CA 0.450 58.570 58.100 0.033 0.000 1.152 22 Y CB -0.649 37.836 38.460 0.042 0.000 0.961 22 Y HN -0.100 7.880 8.280 -0.499 0.000 0.512 23 V N -0.955 118.928 119.914 -0.053 0.000 5.406 23 V HA -0.245 3.988 4.120 0.188 0.000 0.332 23 V C -1.530 174.623 176.094 0.099 0.000 0.696 23 V CA 0.044 62.374 62.300 0.049 0.000 1.250 23 V CB -0.975 30.772 31.823 -0.127 0.000 1.476 23 V HN -0.480 7.241 8.190 -0.753 0.017 0.451 24 P HA 0.056 4.522 4.420 0.076 0.000 0.228 24 P C -1.463 175.770 177.300 -0.111 0.000 1.748 24 P CA -0.569 62.590 63.100 0.099 0.000 0.909 24 P CB -1.451 30.367 31.700 0.197 0.000 1.882 25 R N -0.214 120.140 120.500 -0.243 0.000 2.386 25 R HA -0.060 3.851 4.340 -0.715 0.000 0.216 25 R C 0.132 176.195 176.300 -0.396 0.000 1.119 25 R CA -0.312 55.507 56.100 -0.469 0.000 1.158 25 R CB -1.244 28.797 30.300 -0.431 0.000 1.057 25 R HN -0.092 7.973 8.270 -0.171 0.104 0.489 26 T N -6.685 107.727 114.554 -0.237 0.000 0.542 26 T HA -0.401 3.915 4.350 -0.057 0.000 0.774 26 T C -0.796 173.842 174.700 -0.104 0.000 0.992 26 T CA 1.505 63.528 62.100 -0.128 0.000 4.076 26 T CB -0.271 68.534 68.868 -0.105 0.000 2.303 26 T HN -0.417 7.561 8.240 -0.172 0.159 0.398 27 E N 1.306 121.473 120.200 -0.056 0.000 2.235 27 E HA 0.335 4.659 4.350 -0.043 0.000 0.252 27 E C -2.240 174.357 176.600 -0.005 0.000 0.886 27 E CA -3.620 52.761 56.400 -0.032 0.000 0.767 27 E CB 0.719 30.408 29.700 -0.018 0.000 1.205 27 E HN -0.069 8.271 8.360 -0.033 0.000 0.421 28 P HA -0.149 4.410 4.420 0.134 -0.058 0.247 28 P C -1.333 176.012 177.300 0.075 0.000 1.147 28 P CA 0.390 63.594 63.100 0.172 0.000 0.964 28 P CB -0.433 31.443 31.700 0.293 0.000 0.944 29 A N 6.325 129.027 122.820 -0.197 0.000 2.340 29 A HA 0.200 4.392 4.320 -0.214 0.000 0.268 29 A C -0.802 176.253 177.584 -0.882 0.000 1.100 29 A CA -2.747 49.083 52.037 -0.345 0.000 0.803 29 A CB -0.062 18.828 19.000 -0.184 0.000 1.043 29 A HN -0.284 7.799 8.150 -0.113 0.000 0.488 30 P HA -0.093 4.075 4.420 -0.420 0.000 0.214 30 P C -1.172 175.961 177.300 -0.278 0.000 1.163 30 P CA 2.313 65.163 63.100 -0.417 0.000 0.889 30 P CB -1.528 30.114 31.700 -0.097 0.000 0.790 31 P HA -0.083 4.305 4.420 -0.054 0.000 0.225 31 P C -1.219 176.027 177.300 -0.089 0.000 1.148 31 P CA 0.622 63.664 63.100 -0.097 0.000 0.779 31 P CB 0.250 31.902 31.700 -0.080 0.000 0.780 32 E N -5.623 114.482 120.200 -0.159 0.000 2.611 32 E HA 0.056 4.413 4.350 0.013 0.000 0.385 32 E C -1.375 175.181 176.600 -0.072 0.000 1.045 32 E CA -1.286 55.076 56.400 -0.063 0.000 0.712 32 E CB -1.864 27.814 29.700 -0.037 0.000 1.519 32 E HN -0.615 7.392 8.360 -0.290 0.178 0.389 33 H N 4.753 123.855 119.070 0.052 0.000 2.716 33 H HA -0.221 4.401 4.556 0.025 -0.051 0.303 33 H C 0.422 175.799 175.328 0.082 0.000 1.022 33 H CA 3.275 59.351 56.048 0.046 0.000 1.149 33 H CB 0.605 30.387 29.762 0.032 0.000 1.499 33 H HN 0.370 8.710 8.280 0.099 0.000 0.698 34 A N -1.770 121.223 122.820 0.288 0.000 3.355 34 A HA 0.163 4.681 4.320 0.331 0.000 0.290 34 A C -1.255 176.646 177.584 0.529 0.000 0.973 34 A CA -1.059 51.157 52.037 0.299 0.000 0.933 34 A CB 0.119 19.137 19.000 0.029 0.000 1.138 34 A HN -0.076 8.274 8.150 0.333 0.000 0.490 35 I N 1.929 122.760 120.570 0.435 0.000 2.483 35 I HA -0.229 4.115 4.170 0.290 0.000 0.291 35 I C 0.282 176.583 176.117 0.308 0.000 1.112 35 I CA -0.201 61.297 61.300 0.330 0.000 1.350 35 I CB 0.108 38.226 38.000 0.196 0.000 1.419 35 I HN -0.399 8.019 8.210 0.347 0.000 0.523 36 K N 7.520 128.026 120.400 0.177 0.000 2.611 36 K HA -0.099 3.552 4.320 -1.115 0.000 0.193 36 K C 0.298 176.788 176.600 -0.184 0.000 1.026 36 K CA 0.692 56.763 56.287 -0.360 0.000 1.063 36 K CB -0.894 31.480 32.500 -0.209 0.000 0.839 36 K HN 0.400 8.814 8.250 0.275 0.000 0.505 37 M N -1.083 118.511 119.600 -0.009 0.000 7.319 37 M HA -0.516 4.006 4.480 0.070 0.000 0.274 37 M C -1.447 174.875 176.300 0.036 0.000 0.480 37 M CA 3.231 58.550 55.300 0.031 0.000 1.311 37 M CB -1.067 31.532 32.600 -0.000 0.000 0.421 37 M HN -0.145 8.044 8.290 0.061 0.138 0.371 38 D N 0.116 120.543 120.400 0.046 0.000 3.256 38 D HA 0.198 4.856 4.640 0.030 0.000 0.332 38 D C -1.721 174.595 176.300 0.027 0.000 1.327 38 D CA 0.042 54.072 54.000 0.050 0.000 0.735 38 D CB 0.928 41.772 40.800 0.074 0.000 1.280 38 D HN -0.118 8.282 8.370 0.062 0.007 0.572 39 S N -0.801 114.880 115.700 -0.032 0.000 3.625 39 S HA -0.384 4.012 4.470 -0.123 0.000 0.426 39 S C -0.642 173.896 174.600 -0.103 0.000 0.884 39 S CA 1.073 59.225 58.200 -0.081 0.000 1.322 39 S CB -1.055 62.112 63.200 -0.056 0.000 0.905 39 S HN 0.015 8.293 8.310 -0.052 0.000 0.586 40 F N 2.732 122.515 119.950 -0.279 0.000 2.916 40 F HA 0.164 4.590 4.527 -0.168 0.000 0.294 40 F C 0.222 175.881 175.800 -0.235 0.000 1.189 40 F CA -0.434 57.424 58.000 -0.237 0.000 1.369 40 F CB -0.031 38.821 39.000 -0.246 0.000 0.961 40 F HN -0.197 8.018 8.300 -0.142 0.000 0.508 41 R N -1.468 118.947 120.500 -0.142 0.000 3.596 41 R HA -0.417 3.908 4.340 -0.025 0.000 0.259 41 R C -0.077 176.224 176.300 0.001 0.000 0.674 41 R CA 2.558 58.627 56.100 -0.051 0.000 1.213 41 R CB -1.855 28.432 30.300 -0.021 0.000 0.823 41 R HN 0.173 8.258 8.270 -0.164 0.086 0.604 42 D N 1.838 122.315 120.400 0.128 0.000 2.593 42 D HA 0.152 5.234 4.640 0.736 0.000 0.241 42 D C -1.471 175.004 176.300 0.292 0.000 1.257 42 D CA -0.055 54.167 54.000 0.371 0.000 0.828 42 D CB 0.839 41.856 40.800 0.362 0.000 1.049 42 D HN -0.062 8.383 8.370 0.124 0.000 0.490 43 V N 0.645 120.583 119.914 0.039 0.000 2.350 43 V HA 0.426 4.786 4.120 0.096 -0.183 0.285 43 V C -1.456 174.588 176.094 -0.083 0.000 1.014 43 V CA -0.804 61.514 62.300 0.031 0.000 0.831 43 V CB 1.118 32.919 31.823 -0.036 0.000 1.000 43 V HN -0.596 7.356 8.190 -0.119 0.166 0.433 44 W N 6.435 127.770 121.300 0.059 0.000 2.656 44 W HA 0.456 5.380 4.660 0.190 -0.150 0.327 44 W C -1.414 175.188 176.519 0.138 0.000 1.041 44 W CA -1.908 55.540 57.345 0.172 0.000 1.229 44 W CB 4.428 34.113 29.460 0.375 0.000 1.397 44 W HN 0.753 9.090 8.180 0.262 0.000 0.479 45 M N 5.425 125.211 119.600 0.310 0.000 2.435 45 M HA 0.200 4.863 4.480 -0.030 -0.201 0.338 45 M C -2.125 174.241 176.300 0.110 0.000 1.628 45 M CA 0.725 56.083 55.300 0.097 0.000 1.215 45 M CB 0.063 32.671 32.600 0.014 0.000 1.905 45 M HN 0.517 8.984 8.290 0.296 0.000 0.457 46 L N 6.708 127.963 121.223 0.054 0.000 2.356 46 L HA 0.416 4.802 4.340 0.077 0.000 0.277 46 L C -0.504 176.350 176.870 -0.026 0.000 0.996 46 L CA -0.950 53.930 54.840 0.067 0.000 0.822 46 L CB 2.595 44.757 42.059 0.171 0.000 1.256 46 L HN 0.490 8.717 8.230 -0.006 0.000 0.413 47 R N 4.612 125.087 120.500 -0.041 0.000 3.875 47 R HA -0.392 3.973 4.340 -0.066 -0.065 0.321 47 R C -0.328 175.912 176.300 -0.100 0.000 1.196 47 R CA 1.132 57.192 56.100 -0.066 0.000 0.868 47 R CB -1.879 28.388 30.300 -0.055 0.000 1.333 47 R HN 1.196 9.804 8.270 -0.030 -0.356 0.522 48 G N -5.702 103.020 108.800 -0.130 0.000 2.268 48 G HA2 -0.400 3.476 3.960 -0.141 0.000 0.240 48 G HA3 -0.400 3.458 3.960 -0.170 0.000 0.240 48 G C -0.396 174.315 174.900 -0.315 0.000 1.010 48 G CA 0.091 45.083 45.100 -0.179 0.000 0.618 48 G HN 0.337 8.519 8.290 -0.113 0.040 0.516 49 K N 0.249 120.473 120.400 -0.294 0.000 2.416 49 K HA 0.240 4.262 4.320 -0.497 0.000 0.244 49 K C -1.490 174.822 176.600 -0.479 0.000 1.044 49 K CA -1.153 54.907 56.287 -0.378 0.000 0.972 49 K CB 1.965 34.360 32.500 -0.175 0.000 1.286 49 K HN -0.617 7.337 8.250 -0.195 0.179 0.500 50 Y N -2.660 117.630 120.300 -0.018 0.000 2.402 50 Y HA 0.125 4.785 4.550 -0.019 -0.122 0.332 50 Y C -0.610 175.287 175.900 -0.005 0.000 0.960 50 Y CA -0.362 57.724 58.100 -0.024 0.000 1.228 50 Y CB 0.140 38.554 38.460 -0.075 0.000 1.120 50 Y HN -0.147 8.123 8.280 -0.017 0.000 0.491 51 V N 4.798 124.753 119.914 0.069 0.000 2.834 51 V HA 0.646 4.760 4.120 -0.010 0.000 0.313 51 V C -1.305 174.624 176.094 -0.275 0.000 1.060 51 V CA -2.227 60.027 62.300 -0.077 0.000 0.989 51 V CB 2.908 34.679 31.823 -0.087 0.000 1.041 51 V HN 0.371 8.613 8.190 0.087 0.000 0.459 52 A N 1.222 123.889 122.820 -0.256 0.000 2.350 52 A HA 1.078 5.532 4.320 -0.205 -0.257 0.324 52 A C -1.650 175.818 177.584 -0.193 0.000 1.118 52 A CA -2.423 49.525 52.037 -0.148 0.000 0.783 52 A CB 3.526 22.718 19.000 0.321 0.000 1.236 52 A HN 0.471 8.550 8.150 -0.119 0.000 0.457 53 F N 1.134 121.357 119.950 0.454 0.000 2.500 53 F HA 0.427 5.190 4.527 0.393 0.000 0.349 53 F C -1.133 174.935 175.800 0.447 0.000 1.127 53 F CA -1.732 56.508 58.000 0.401 0.000 0.998 53 F CB 1.734 40.873 39.000 0.231 0.000 1.237 53 F HN -0.320 8.099 8.300 0.199 0.000 0.439 54 V N 3.946 124.171 119.914 0.518 0.000 2.859 54 V HA 0.137 4.460 4.120 0.337 0.000 0.276 54 V C -2.642 173.512 176.094 0.101 0.000 1.496 54 V CA -0.431 62.046 62.300 0.295 0.000 0.929 54 V CB 3.036 34.982 31.823 0.205 0.000 1.147 54 V HN -0.352 8.143 8.190 0.507 0.000 0.449 55 L N 5.341 126.542 121.223 -0.037 0.000 2.319 55 L HA 0.454 4.770 4.340 -0.040 0.000 0.267 55 L C -0.775 176.030 176.870 -0.109 0.000 1.011 55 L CA -1.360 53.436 54.840 -0.073 0.000 0.818 55 L CB 4.139 46.150 42.059 -0.081 0.000 1.316 55 L HN -0.186 7.955 8.230 -0.148 0.000 0.432 56 M N 1.576 121.123 119.600 -0.088 0.000 2.974 56 M HA 0.163 4.594 4.480 -0.083 0.000 0.301 56 M C -0.707 175.553 176.300 -0.067 0.000 1.409 56 M CA -0.549 54.703 55.300 -0.080 0.000 1.515 56 M CB -2.710 29.845 32.600 -0.075 0.000 1.163 56 M HN 0.365 8.611 8.290 -0.074 0.000 0.520 57 G N 5.174 113.927 108.800 -0.078 0.000 3.620 57 G HA2 -0.138 3.793 3.960 -0.048 0.000 0.112 57 G HA3 -0.138 3.795 3.960 -0.045 0.000 0.112 57 G C -1.546 173.308 174.900 -0.076 0.000 2.274 57 G CA 0.090 45.154 45.100 -0.060 0.000 1.052 57 G HN -0.146 8.085 8.290 -0.097 0.000 0.298 58 E N -2.268 117.870 120.200 -0.105 0.000 2.321 58 E HA 0.026 4.264 4.350 -0.187 0.000 0.158 58 E C -1.987 174.497 176.600 -0.195 0.000 0.877 58 E CA 0.022 56.343 56.400 -0.132 0.000 1.344 58 E CB 0.963 30.650 29.700 -0.022 0.000 1.630 58 E HN 0.108 8.408 8.360 -0.100 0.000 0.669 59 S N -0.555 115.039 115.700 -0.177 0.000 2.677 59 S HA 0.121 4.779 4.470 0.314 0.000 0.290 59 S C -1.924 172.385 174.600 -0.484 0.000 1.124 59 S CA -0.990 57.190 58.200 -0.033 0.000 1.017 59 S CB 1.572 64.813 63.200 0.068 0.000 1.215 59 S HN -0.538 7.682 8.310 -0.151 0.000 0.524 60 F N -1.087 118.997 119.950 0.224 0.000 3.050 60 F HA 0.150 4.802 4.527 0.208 0.000 0.382 60 F C -1.759 174.176 175.800 0.225 0.000 1.246 60 F CA -0.920 57.204 58.000 0.207 0.000 1.217 60 F CB 1.380 40.476 39.000 0.159 0.000 1.795 60 F HN -0.106 8.411 8.300 0.361 0.000 0.622 61 L N 1.442 122.864 121.223 0.330 0.000 2.319 61 L HA 0.241 4.744 4.340 0.272 0.000 0.280 61 L C -0.619 176.508 176.870 0.429 0.000 1.099 61 L CA -1.004 54.024 54.840 0.314 0.000 0.828 61 L CB 0.357 42.559 42.059 0.238 0.000 1.150 61 L HN -0.391 7.986 8.230 0.246 0.000 0.442 62 R N 1.768 122.498 120.500 0.383 0.000 2.441 62 R HA 0.633 5.528 4.340 0.475 -0.270 0.284 62 R C -0.081 176.335 176.300 0.193 0.000 1.070 62 R CA -1.256 55.072 56.100 0.380 0.000 1.047 62 R CB 0.968 31.506 30.300 0.397 0.000 1.016 62 R HN 0.062 8.515 8.270 0.305 0.000 0.477 63 S N 3.211 118.946 115.700 0.058 0.000 2.614 63 S HA 0.261 4.498 4.470 -0.388 0.000 0.265 63 S C -0.246 174.203 174.600 -0.251 0.000 1.303 63 S CA -1.728 56.312 58.200 -0.266 0.000 1.000 63 S CB 0.150 63.119 63.200 -0.384 0.000 0.935 63 S HN -0.212 8.154 8.310 0.094 0.000 0.551 64 P HA -0.073 4.194 4.420 -0.255 0.000 0.251 64 P C -1.399 175.609 177.300 -0.485 0.000 1.251 64 P CA -0.192 62.658 63.100 -0.417 0.000 0.763 64 P CB -1.300 30.106 31.700 -0.491 0.000 1.067 65 A N -3.747 118.808 122.820 -0.443 0.000 2.348 65 A HA -0.419 4.050 4.320 -0.099 -0.208 0.653 65 A C -1.285 176.039 177.584 -0.434 0.000 0.215 65 A CA 0.614 52.484 52.037 -0.279 0.000 0.165 65 A CB -0.653 18.245 19.000 -0.170 0.000 3.786 65 A HN -0.820 6.970 8.150 -0.370 0.138 0.522 66 F N 1.635 121.557 119.950 -0.047 0.000 2.492 66 F HA 0.220 4.721 4.527 -0.043 0.000 0.327 66 F C 1.258 177.101 175.800 0.072 0.000 1.079 66 F CA -1.180 56.810 58.000 -0.017 0.000 0.967 66 F CB 2.523 41.502 39.000 -0.034 0.000 1.169 66 F HN 0.119 8.585 8.300 0.277 0.000 0.472 67 T N 1.712 116.402 114.554 0.227 0.000 3.035 67 T HA -0.178 4.266 4.350 0.156 0.000 0.268 67 T C -1.332 173.536 174.700 0.281 0.000 1.109 67 T CA 1.251 63.468 62.100 0.196 0.000 1.119 67 T CB 0.142 69.070 68.868 0.101 0.000 0.900 67 T HN 0.392 8.752 8.240 0.200 0.000 0.503 68 V N -0.940 119.099 119.914 0.209 0.000 2.398 68 V HA 0.331 4.444 4.120 -0.013 0.000 0.286 68 V C -1.593 174.419 176.094 -0.137 0.000 1.026 68 V CA -4.469 57.845 62.300 0.024 0.000 0.868 68 V CB 1.021 32.840 31.823 -0.006 0.000 0.982 68 V HN -0.721 7.573 8.190 0.253 0.047 0.443 69 P HA -0.172 3.744 4.420 -0.840 0.000 0.214 69 P C 1.136 178.188 177.300 -0.413 0.000 1.163 69 P CA 2.659 65.240 63.100 -0.865 0.000 0.883 69 P CB 0.255 31.063 31.700 -1.486 0.000 0.788 70 E N -2.645 117.433 120.200 -0.203 0.000 2.160 70 E HA -0.306 4.197 4.350 0.254 0.000 0.195 70 E C 2.255 178.823 176.600 -0.054 0.000 0.991 70 E CA 3.054 59.478 56.400 0.039 0.000 0.810 70 E CB -1.380 28.359 29.700 0.064 0.000 0.742 70 E HN 0.529 8.743 8.360 -0.243 0.000 0.466 71 S N -0.122 115.484 115.700 -0.157 0.000 2.382 71 S HA -0.273 4.057 4.470 -0.235 0.000 0.228 71 S C 1.686 175.986 174.600 -0.500 0.000 1.027 71 S CA 2.886 60.895 58.200 -0.318 0.000 0.991 71 S CB -0.482 62.494 63.200 -0.372 0.000 0.823 71 S HN 0.269 8.467 8.310 -0.151 0.021 0.469 72 A N 0.110 122.730 122.820 -0.335 0.000 2.021 72 A HA -0.018 4.085 4.320 -0.362 0.000 0.216 72 A C 1.599 179.253 177.584 0.117 0.000 1.163 72 A CA 2.139 54.097 52.037 -0.133 0.000 0.676 72 A CB -0.515 18.565 19.000 0.134 0.000 0.818 72 A HN -0.443 7.467 8.150 -0.213 0.113 0.453 73 Q N 0.058 119.915 119.800 0.095 0.000 1.990 73 Q HA -0.403 4.061 4.340 0.207 0.000 0.200 73 Q C 2.243 178.320 176.000 0.128 0.000 0.980 73 Q CA 3.453 59.362 55.803 0.177 0.000 0.832 73 Q CB 0.062 28.973 28.738 0.289 0.000 0.897 73 Q HN -0.088 8.095 8.270 0.027 0.103 0.427 74 R N -1.585 118.963 120.500 0.079 0.000 2.094 74 R HA -0.350 4.007 4.340 0.028 0.000 0.239 74 R C 2.212 178.559 176.300 0.077 0.000 1.137 74 R CA 3.477 59.606 56.100 0.049 0.000 0.943 74 R CB -0.383 29.928 30.300 0.018 0.000 0.850 74 R HN -0.000 8.304 8.270 0.057 0.000 0.433 75 W N 0.095 121.342 121.300 -0.088 0.000 2.350 75 W HA -0.266 4.485 4.660 -0.040 -0.115 0.289 75 W C 1.230 177.754 176.519 0.008 0.000 1.215 75 W CA 3.445 60.758 57.345 -0.054 0.000 1.236 75 W CB -0.252 29.148 29.460 -0.099 0.000 1.130 75 W HN -0.668 7.623 8.180 0.184 0.000 0.541 76 A N -1.347 121.585 122.820 0.187 0.000 1.897 76 A HA -0.336 3.838 4.320 -0.243 0.000 0.215 76 A C 1.249 178.780 177.584 -0.089 0.000 1.181 76 A CA 2.496 54.548 52.037 0.025 0.000 0.620 76 A CB -0.405 18.749 19.000 0.256 0.000 0.821 76 A HN -0.489 7.736 8.150 0.331 0.124 0.443 77 N N -2.486 116.196 118.700 -0.031 0.000 2.216 77 N HA -0.303 4.423 4.740 -0.023 0.000 0.183 77 N C 2.382 177.835 175.510 -0.094 0.000 1.017 77 N CA 2.915 55.941 53.050 -0.041 0.000 0.861 77 N CB 0.307 38.786 38.487 -0.015 0.000 0.986 77 N HN -0.183 8.125 8.380 0.020 0.084 0.428 78 Q N 0.471 120.191 119.800 -0.133 0.000 2.046 78 Q HA -0.304 3.977 4.340 -0.100 0.000 0.200 78 Q C 2.239 178.112 176.000 -0.212 0.000 0.975 78 Q CA 3.277 58.990 55.803 -0.149 0.000 0.836 78 Q CB 0.199 28.855 28.738 -0.136 0.000 0.896 78 Q HN 0.186 8.382 8.270 -0.123 0.000 0.428 79 I N -2.218 118.126 120.570 -0.376 0.000 3.083 79 I HA -0.338 3.736 4.170 -0.306 -0.088 0.273 79 I C 0.565 176.534 176.117 -0.246 0.000 1.297 79 I CA 1.756 62.816 61.300 -0.399 0.000 1.452 79 I CB -0.014 37.532 38.000 -0.756 0.000 1.078 79 I HN -0.485 7.426 8.210 -0.499 0.000 0.484 80 R N -1.187 119.203 120.500 -0.183 0.000 2.103 80 R HA -0.129 4.150 4.340 -0.102 0.000 0.212 80 R C 1.768 178.024 176.300 -0.075 0.000 1.107 80 R CA 2.417 58.455 56.100 -0.104 0.000 1.025 80 R CB 0.144 30.410 30.300 -0.058 0.000 0.929 80 R HN -0.784 7.167 8.270 -0.192 0.204 0.456 81 Q N -1.238 118.520 119.800 -0.070 0.000 2.020 81 Q HA -0.152 4.164 4.340 -0.039 0.000 0.198 81 Q C 2.124 178.092 176.000 -0.053 0.000 0.974 81 Q CA 2.410 58.183 55.803 -0.051 0.000 0.829 81 Q CB 0.367 29.079 28.738 -0.044 0.000 0.894 81 Q HN -0.249 7.972 8.270 -0.082 0.000 0.433 82 E N -3.857 116.304 120.200 -0.066 0.000 2.371 82 E HA -0.014 4.309 4.350 -0.045 0.000 0.194 82 E C 0.549 177.110 176.600 -0.064 0.000 1.012 82 E CA -0.230 56.136 56.400 -0.058 0.000 0.860 82 E CB 0.372 30.037 29.700 -0.059 0.000 0.811 82 E HN -0.476 7.836 8.360 -0.079 0.000 0.502 83 G N 0.859 109.608 108.800 -0.085 0.000 2.438 83 G HA2 -0.354 3.568 3.960 -0.064 0.000 0.272 83 G HA3 -0.354 3.768 3.960 -0.103 -0.223 0.272 83 G C -0.424 174.425 174.900 -0.084 0.000 0.991 83 G CA 0.248 45.297 45.100 -0.085 0.000 1.348 83 G HN -0.456 7.729 8.290 -0.098 0.047 0.483 84 E N -0.088 120.038 120.200 -0.123 0.000 4.120 84 E HA -0.532 3.734 4.350 -0.141 0.000 0.191 84 E C -0.965 175.595 176.600 -0.067 0.000 1.227 84 E CA 2.456 58.798 56.400 -0.097 0.000 2.327 84 E CB -0.884 28.789 29.700 -0.045 0.000 1.820 84 E HN -0.421 7.715 8.360 -0.175 0.119 0.383 85 V N 3.676 123.565 119.914 -0.042 0.000 2.390 85 V HA -0.110 4.001 4.120 -0.014 0.000 0.260 85 V C -0.143 175.931 176.094 -0.034 0.000 1.043 85 V CA 0.412 62.696 62.300 -0.026 0.000 1.047 85 V CB -1.310 30.503 31.823 -0.016 0.000 1.066 85 V HN -0.138 7.990 8.190 -0.039 0.039 0.481 86 T N 10.203 124.738 114.554 -0.032 0.000 2.751 86 T HA -0.271 4.050 4.350 -0.049 0.000 0.279 86 T C -0.053 174.634 174.700 -0.022 0.000 0.941 86 T CA 1.380 63.459 62.100 -0.034 0.000 1.192 86 T CB -0.097 68.757 68.868 -0.024 0.000 0.883 86 T HN 0.017 8.243 8.240 -0.023 0.000 0.534 87 E N 0.000 120.185 120.200 -0.025 0.000 2.725 87 E HA 0.000 4.351 4.350 -0.020 -0.013 0.291 87 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 87 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 87 E HN 0.000 8.406 8.360 -0.033 -0.065 0.440