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 2jmj_1_A DATA FIRST_RESID 24 DATA SEQUENCE QEEVYcFcRN VSYGPMVAcD NPAcPFEWFH YGcVGLKQAP KGKWYcSKDc DATA SEQUENCE KEIANQRSKS 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 24 Q HA 0.000 4.304 4.340 -0.060 0.000 0.214 24 Q C 0.000 175.952 176.000 -0.080 0.000 1.003 24 Q CA 0.000 55.762 55.803 -0.069 0.000 1.022 24 Q CB 0.000 28.696 28.738 -0.070 0.000 1.108 25 E N 2.552 122.703 120.200 -0.081 0.000 2.155 25 E HA 0.195 4.484 4.350 -0.102 0.000 0.264 25 E C -1.494 175.022 176.600 -0.139 0.000 0.886 25 E CA -0.345 55.996 56.400 -0.098 0.000 0.752 25 E CB 0.856 30.511 29.700 -0.075 0.000 1.133 25 E HN 0.284 8.600 8.360 -0.073 0.000 0.414 26 E N 3.035 123.116 120.200 -0.199 0.000 2.275 26 E HA 0.252 4.410 4.350 -0.321 0.000 0.270 26 E C -1.592 174.629 176.600 -0.632 0.000 0.882 26 E CA -1.148 55.017 56.400 -0.391 0.000 0.758 26 E CB 2.905 32.347 29.700 -0.430 0.000 1.195 26 E HN 0.300 8.564 8.360 -0.161 0.000 0.419 27 V N 3.682 123.245 119.914 -0.585 0.000 2.924 27 V HA 0.030 4.117 4.120 -0.299 -0.147 0.305 27 V C -0.176 175.402 176.094 -0.860 0.000 1.073 27 V CA 1.522 63.523 62.300 -0.498 0.000 1.098 27 V CB 0.379 32.010 31.823 -0.320 0.000 1.000 27 V HN 0.520 8.436 8.190 -0.457 0.000 0.484 28 Y N 2.899 123.092 120.300 -0.179 0.000 2.984 28 Y HA 0.171 4.426 4.550 -0.491 0.000 0.129 28 Y C -0.437 175.121 175.900 -0.570 0.000 0.904 28 Y CA 0.920 58.819 58.100 -0.334 0.000 1.892 28 Y CB 1.218 39.589 38.460 -0.148 0.000 1.267 28 Y HN -0.007 8.265 8.280 -0.015 0.000 0.255 29 c N 0.694 119.177 118.600 -0.194 0.000 2.741 29 c HA -0.014 4.439 4.570 -0.196 0.000 0.403 29 c C 1.917 175.824 174.090 -0.305 0.000 1.282 29 c CA -0.829 55.327 56.329 -0.288 0.000 2.053 29 c CB 1.379 43.680 42.510 -0.347 0.000 2.731 29 c HN -0.384 7.984 8.230 0.231 0.000 0.680 30 F N -0.965 118.997 119.950 0.020 0.000 2.380 30 F HA -0.288 4.242 4.527 0.005 0.000 0.299 30 F C -0.195 175.598 175.800 -0.011 0.000 1.064 30 F CA 0.900 58.922 58.000 0.036 0.000 1.432 30 F CB -1.944 37.139 39.000 0.139 0.000 1.089 30 F HN 0.483 9.120 8.300 0.561 0.000 0.562 31 c N -1.326 116.735 118.600 -0.897 0.000 2.400 31 c HA -0.241 3.971 4.570 -0.597 0.000 0.291 31 c C 0.994 174.940 174.090 -0.239 0.000 1.372 31 c CA 0.155 56.113 56.329 -0.618 0.000 1.800 31 c CB -1.211 40.930 42.510 -0.614 0.000 1.869 31 c HN -0.232 7.252 8.230 -1.074 0.101 0.533 32 R N -5.074 115.305 120.500 -0.203 0.000 3.994 32 R HA -0.464 3.795 4.340 -0.135 0.000 0.403 32 R C -1.650 174.595 176.300 -0.093 0.000 1.126 32 R CA 1.963 57.995 56.100 -0.114 0.000 1.143 32 R CB -2.469 27.809 30.300 -0.037 0.000 1.695 32 R HN 0.433 8.370 8.270 -0.265 0.175 0.555 33 N N -4.399 114.251 118.700 -0.082 0.000 2.525 33 N HA 0.129 4.863 4.740 -0.010 0.000 0.288 33 N C -1.753 173.770 175.510 0.023 0.000 1.242 33 N CA -1.016 52.039 53.050 0.008 0.000 0.905 33 N CB 2.464 41.031 38.487 0.133 0.000 1.258 33 N HN -0.296 7.911 8.380 -0.153 0.082 0.551 34 V N -1.456 118.454 119.914 -0.007 0.000 3.003 34 V HA -0.130 3.964 4.120 -0.184 -0.085 0.305 34 V C 0.704 176.568 176.094 -0.384 0.000 1.078 34 V CA 0.069 62.291 62.300 -0.131 0.000 1.083 34 V CB 0.948 32.713 31.823 -0.097 0.000 1.039 34 V HN 0.150 8.361 8.190 0.034 0.000 0.481 35 S N 2.464 117.856 115.700 -0.514 0.000 2.519 35 S HA -0.200 3.068 4.470 -2.005 0.000 0.310 35 S C 0.843 175.103 174.600 -0.568 0.000 1.201 35 S CA 0.078 57.722 58.200 -0.927 0.000 1.179 35 S CB -0.112 62.776 63.200 -0.519 0.000 1.104 35 S HN -0.275 7.877 8.310 -0.263 0.000 0.527 36 Y N 6.941 127.100 120.300 -0.236 0.000 2.070 36 Y HA -0.328 4.170 4.550 -0.086 0.000 0.280 36 Y C 0.749 176.553 175.900 -0.160 0.000 1.148 36 Y CA 1.463 59.494 58.100 -0.116 0.000 1.125 36 Y CB -0.007 38.433 38.460 -0.033 0.000 0.975 36 Y HN -0.170 7.118 8.280 -1.654 0.000 0.492 37 G N -6.032 102.728 108.800 -0.067 0.000 4.308 37 G HA2 -0.011 3.833 3.960 -0.193 0.000 0.198 37 G HA3 -0.011 3.897 3.960 -0.086 0.000 0.198 37 G C -2.662 172.084 174.900 -0.257 0.000 0.980 37 G CA -0.046 44.965 45.100 -0.149 0.000 0.961 37 G HN -0.002 8.245 8.290 -0.070 0.000 0.318 38 P HA 0.185 4.242 4.420 -0.605 0.000 0.274 38 P C -1.974 174.664 177.300 -1.102 0.000 1.291 38 P CA 0.450 63.176 63.100 -0.623 0.000 0.815 38 P CB -0.618 30.902 31.700 -0.301 0.000 0.897 39 M N 1.668 120.601 119.600 -1.112 0.000 2.779 39 M HA 0.761 5.066 4.480 -0.441 -0.090 0.277 39 M C -1.922 174.363 176.300 -0.024 0.000 1.284 39 M CA -0.941 54.024 55.300 -0.560 0.000 0.801 39 M CB 5.041 37.481 32.600 -0.266 0.000 1.712 39 M HN -0.172 7.619 8.290 -0.832 0.000 0.453 40 V N -2.146 118.051 119.914 0.472 0.000 3.258 40 V HA 0.370 4.797 4.120 0.511 0.000 0.299 40 V C -3.342 173.045 176.094 0.489 0.000 1.376 40 V CA -2.683 59.946 62.300 0.547 0.000 1.063 40 V CB 4.348 36.504 31.823 0.555 0.000 1.103 40 V HN 0.946 9.334 8.190 0.503 0.104 0.451 41 A N 1.641 124.487 122.820 0.043 0.000 2.337 41 A HA 0.209 4.584 4.320 -0.031 -0.073 0.329 41 A C -1.437 176.116 177.584 -0.051 0.000 1.146 41 A CA -2.265 49.610 52.037 -0.271 0.000 0.800 41 A CB 1.585 19.924 19.000 -1.102 0.000 1.220 41 A HN 0.033 8.201 8.150 0.031 0.000 0.472 42 c N 2.611 121.254 118.600 0.072 0.000 2.616 42 c HA -0.216 4.352 4.570 -0.178 -0.105 0.402 42 c C 0.174 174.197 174.090 -0.112 0.000 1.436 42 c CA 1.486 57.775 56.329 -0.068 0.000 1.521 42 c CB -2.146 40.378 42.510 0.024 0.000 2.413 42 c HN 0.554 8.902 8.230 0.362 0.098 0.617 43 D N 6.935 127.181 120.400 -0.255 0.000 2.690 43 D HA 0.097 4.629 4.640 -0.180 0.000 0.236 43 D C -1.831 174.423 176.300 -0.076 0.000 1.218 43 D CA 0.228 54.057 54.000 -0.285 0.000 0.829 43 D CB 0.481 40.969 40.800 -0.521 0.000 1.009 43 D HN 0.362 8.499 8.370 -0.389 0.000 0.482 44 N N -1.458 117.294 118.700 0.086 0.000 2.321 44 N HA 0.298 5.207 4.740 0.282 0.000 0.299 44 N C -1.468 174.078 175.510 0.060 0.000 1.048 44 N CA -2.886 50.274 53.050 0.183 0.000 0.836 44 N CB 1.442 40.032 38.487 0.172 0.000 1.269 44 N HN -0.419 7.858 8.380 0.025 0.118 0.486 45 P HA -0.311 4.114 4.420 0.009 0.000 0.219 45 P C -0.754 176.549 177.300 0.004 0.000 1.145 45 P CA 1.957 65.064 63.100 0.012 0.000 0.813 45 P CB 0.356 32.058 31.700 0.003 0.000 0.771 46 A N -3.229 119.594 122.820 0.005 0.000 2.392 46 A HA 0.030 4.346 4.320 -0.007 0.000 0.217 46 A C -1.059 176.535 177.584 0.017 0.000 2.391 46 A CA -0.259 51.777 52.037 -0.002 0.000 1.329 46 A CB 0.858 19.849 19.000 -0.015 0.000 1.199 46 A HN -0.207 7.890 8.150 0.011 0.060 0.527 47 c N -0.550 118.066 118.600 0.026 0.000 1.885 47 c HA -0.125 4.483 4.570 0.064 0.000 0.228 47 c C -1.477 172.684 174.090 0.118 0.000 0.901 47 c CA -0.820 55.556 56.329 0.078 0.000 3.117 47 c CB -2.273 40.288 42.510 0.085 0.000 1.789 47 c HN 0.332 8.565 8.230 0.005 0.000 0.274 48 P HA -0.260 4.030 4.420 -0.217 0.000 0.219 48 P C -1.394 175.629 177.300 -0.461 0.000 1.151 48 P CA 1.674 64.682 63.100 -0.152 0.000 0.850 48 P CB 0.433 32.132 31.700 -0.003 0.000 0.784 49 F N -7.039 113.160 119.950 0.414 0.000 2.764 49 F HA 0.139 4.784 4.527 0.197 0.000 0.347 49 F C -1.817 174.241 175.800 0.429 0.000 1.151 49 F CA -1.449 56.738 58.000 0.312 0.000 1.021 49 F CB 3.466 42.483 39.000 0.029 0.000 1.438 49 F HN -0.787 7.930 8.300 0.751 0.034 0.516 50 E N -1.318 119.158 120.200 0.460 0.000 3.191 50 E HA 0.156 4.776 4.350 0.336 -0.069 0.192 50 E C -1.953 174.488 176.600 -0.266 0.000 0.972 50 E CA -0.531 55.962 56.400 0.156 0.000 1.266 50 E CB 1.257 30.896 29.700 -0.102 0.000 1.076 50 E HN 0.100 8.730 8.360 0.450 0.000 0.462 51 W N -2.284 119.141 121.300 0.209 0.000 3.775 51 W HA 0.173 5.096 4.660 0.114 -0.194 0.315 51 W C -2.488 173.775 176.519 -0.425 0.000 1.169 51 W CA -0.711 56.571 57.345 -0.104 0.000 1.266 51 W CB 2.836 31.926 29.460 -0.616 0.000 1.269 51 W HN -0.577 7.631 8.180 0.047 0.000 0.471 52 F N -1.768 118.436 119.950 0.424 0.000 2.601 52 F HA 0.413 5.245 4.527 0.510 0.000 0.309 52 F C -1.765 174.299 175.800 0.441 0.000 1.089 52 F CA -1.960 56.312 58.000 0.452 0.000 0.940 52 F CB 4.132 43.393 39.000 0.434 0.000 1.273 52 F HN 1.042 9.731 8.300 0.841 0.115 0.450 53 H N -0.444 118.753 119.070 0.212 0.000 2.482 53 H HA 0.425 5.085 4.556 -0.034 -0.125 0.344 53 H C 1.140 176.682 175.328 0.357 0.000 1.151 53 H CA -2.112 53.997 56.048 0.101 0.000 1.300 53 H CB 1.591 31.261 29.762 -0.153 0.000 1.494 53 H HN 0.770 9.372 8.280 0.538 0.000 0.542 54 Y N 2.771 123.192 120.300 0.203 0.000 2.293 54 Y HA -0.283 4.227 4.550 -0.066 0.000 0.291 54 Y C 1.679 177.645 175.900 0.111 0.000 1.137 54 Y CA 1.124 59.254 58.100 0.049 0.000 1.202 54 Y CB -0.736 37.709 38.460 -0.026 0.000 0.990 54 Y HN 1.041 9.320 8.280 0.193 0.116 0.537 55 G N -2.973 106.074 108.800 0.411 0.000 2.443 55 G HA2 -0.306 3.735 3.960 0.135 0.000 0.219 55 G HA3 -0.306 3.758 3.960 0.174 0.000 0.219 55 G C 0.833 175.873 174.900 0.233 0.000 1.131 55 G CA 1.494 46.745 45.100 0.251 0.000 0.775 55 G HN 0.045 8.643 8.290 0.537 0.014 0.547 56 c N -1.492 117.274 118.600 0.277 0.000 2.476 56 c HA -0.099 4.393 4.570 -0.130 0.000 0.278 56 c C 0.801 174.986 174.090 0.158 0.000 1.274 56 c CA 0.864 57.188 56.329 -0.008 0.000 1.713 56 c CB -1.025 41.301 42.510 -0.305 0.000 2.039 56 c HN 0.044 8.372 8.230 0.418 0.154 0.484 57 V N -2.976 117.106 119.914 0.280 0.000 5.941 57 V HA 0.221 4.604 4.120 0.439 0.000 0.274 57 V C -1.321 174.892 176.094 0.198 0.000 1.530 57 V CA -1.298 61.211 62.300 0.348 0.000 0.633 57 V CB 1.394 33.496 31.823 0.465 0.000 1.404 57 V HN -0.257 8.001 8.190 0.297 0.110 0.383 58 G N -0.494 108.360 108.800 0.090 0.000 2.738 58 G HA2 0.202 4.148 3.960 -0.024 0.000 0.281 58 G HA3 0.202 4.220 3.960 0.097 0.000 0.281 58 G C -1.455 173.218 174.900 -0.379 0.000 1.527 58 G CA -0.047 45.034 45.100 -0.031 0.000 1.132 58 G HN -0.042 8.332 8.290 0.140 0.000 0.569 59 L N -1.670 119.250 121.223 -0.506 0.000 3.201 59 L HA 0.205 4.302 4.340 -0.404 0.000 0.283 59 L C -2.171 174.336 176.870 -0.606 0.000 0.956 59 L CA -0.823 53.599 54.840 -0.696 0.000 1.036 59 L CB 1.116 42.355 42.059 -1.366 0.000 1.571 59 L HN -0.289 7.747 8.230 -0.323 0.000 0.385 60 K N -0.012 120.090 120.400 -0.498 0.000 2.601 60 K HA 0.234 4.496 4.320 -0.096 0.000 0.249 60 K C -0.570 175.939 176.600 -0.151 0.000 0.966 60 K CA -0.724 55.429 56.287 -0.224 0.000 0.827 60 K CB 1.421 33.876 32.500 -0.075 0.000 1.178 60 K HN 0.075 8.052 8.250 -0.455 0.000 0.437 61 Q N -1.457 118.413 119.800 0.117 0.000 2.332 61 Q HA -0.364 4.215 4.340 0.397 0.000 0.222 61 Q C -1.514 174.520 176.000 0.057 0.000 0.758 61 Q CA 1.156 57.080 55.803 0.201 0.000 1.355 61 Q CB -0.771 28.025 28.738 0.097 0.000 1.705 61 Q HN 0.489 9.024 8.270 0.441 0.000 0.638 62 A N -3.234 119.441 122.820 -0.242 0.000 2.433 62 A HA -0.204 3.888 4.320 -0.380 0.000 0.685 62 A C -2.708 174.869 177.584 -0.011 0.000 0.139 62 A CA -0.226 51.704 52.037 -0.177 0.000 0.035 62 A CB -0.521 18.500 19.000 0.034 0.000 3.969 62 A HN -0.370 7.337 8.150 -0.556 0.110 0.547 63 P HA -0.171 4.274 4.420 0.042 0.000 0.268 63 P C -0.374 176.963 177.300 0.062 0.000 1.189 63 P CA -0.553 62.589 63.100 0.070 0.000 0.771 63 P CB 0.638 32.416 31.700 0.129 0.000 0.822 64 K N 2.260 122.688 120.400 0.046 0.000 1.985 64 K HA -0.364 3.979 4.320 0.039 0.000 0.234 64 K C 0.208 176.832 176.600 0.039 0.000 1.140 64 K CA 0.900 57.210 56.287 0.039 0.000 1.141 64 K CB -2.320 30.199 32.500 0.031 0.000 1.165 64 K HN 0.305 8.581 8.250 0.042 0.000 0.301 65 G N 3.623 112.448 108.800 0.042 0.000 2.313 65 G HA2 -0.168 3.806 3.960 0.023 0.000 0.098 65 G HA3 -0.168 3.810 3.960 0.029 0.000 0.098 65 G C -1.930 172.984 174.900 0.022 0.000 1.736 65 G CA -0.076 45.042 45.100 0.030 0.000 1.073 65 G HN 0.172 8.473 8.290 0.049 0.018 0.293 66 K N -0.561 119.851 120.400 0.020 0.000 2.557 66 K HA 0.158 4.482 4.320 0.007 0.000 0.261 66 K C -2.248 174.353 176.600 0.002 0.000 0.932 66 K CA -0.570 55.701 56.287 -0.027 0.000 0.829 66 K CB 1.689 34.107 32.500 -0.137 0.000 1.358 66 K HN -0.331 7.941 8.250 0.036 0.000 0.430 67 W N 3.278 124.454 121.300 -0.208 0.000 2.762 67 W HA 0.119 4.726 4.660 -0.088 0.000 0.355 67 W C -2.587 173.718 176.519 -0.357 0.000 1.124 67 W CA -0.776 56.466 57.345 -0.172 0.000 1.141 67 W CB 2.987 32.394 29.460 -0.087 0.000 1.432 67 W HN 0.022 8.253 8.180 0.085 0.000 0.586 68 Y N 0.564 120.020 120.300 -1.406 0.000 2.328 68 Y HA 0.115 4.372 4.550 -0.489 0.000 0.337 68 Y C -0.019 175.345 175.900 -0.894 0.000 0.966 68 Y CA -0.961 56.571 58.100 -0.948 0.000 1.136 68 Y CB 1.438 39.430 38.460 -0.780 0.000 1.170 68 Y HN -0.022 6.796 8.280 -2.437 0.000 0.470 69 c N -0.244 118.159 118.600 -0.328 0.000 2.397 69 c HA -0.316 4.066 4.570 -0.312 0.000 0.274 69 c C 0.093 173.937 174.090 -0.409 0.000 1.147 69 c CA 0.862 56.773 56.329 -0.697 0.000 1.847 69 c CB -0.568 40.904 42.510 -1.731 0.000 2.170 69 c HN 0.559 8.624 8.230 -0.274 0.000 0.470 70 S N -3.279 112.275 115.700 -0.243 0.000 2.611 70 S HA 0.088 4.720 4.470 0.271 0.000 0.268 70 S C -0.808 173.722 174.600 -0.117 0.000 1.156 70 S CA -1.081 57.121 58.200 0.005 0.000 0.817 70 S CB 2.604 65.831 63.200 0.046 0.000 1.122 70 S HN -0.711 7.368 8.310 -0.315 0.042 0.466 71 K N 1.666 122.054 120.400 -0.019 0.000 2.228 71 K HA -0.372 3.852 4.320 -0.159 0.000 0.205 71 K C 1.281 177.786 176.600 -0.158 0.000 1.045 71 K CA 3.223 59.453 56.287 -0.094 0.000 0.931 71 K CB -0.099 32.391 32.500 -0.016 0.000 0.727 71 K HN 0.579 8.891 8.250 0.104 0.000 0.458 72 D N -1.561 118.760 120.400 -0.133 0.000 2.202 72 D HA 0.055 4.605 4.640 -0.150 0.000 0.214 72 D C 1.550 177.735 176.300 -0.191 0.000 0.967 72 D CA 2.362 56.276 54.000 -0.143 0.000 0.871 72 D CB -0.768 39.977 40.800 -0.092 0.000 1.020 72 D HN 0.347 8.620 8.370 -0.093 0.041 0.474 73 c N 0.866 119.364 118.600 -0.170 0.000 2.391 73 c HA -0.400 4.108 4.570 -0.104 0.000 0.276 73 c C 1.750 175.666 174.090 -0.290 0.000 1.191 73 c CA 3.305 59.540 56.329 -0.156 0.000 1.808 73 c CB -0.629 41.766 42.510 -0.192 0.000 2.095 73 c HN 0.195 8.290 8.230 -0.140 0.050 0.478 74 K N -1.419 118.661 120.400 -0.533 0.000 2.005 74 K HA -0.303 2.467 4.320 -2.584 0.000 0.206 74 K C 1.813 177.979 176.600 -0.724 0.000 1.044 74 K CA 3.285 58.867 56.287 -1.176 0.000 0.942 74 K CB -0.193 31.791 32.500 -0.859 0.000 0.727 74 K HN -0.361 7.625 8.250 -0.395 0.026 0.439 75 E N -0.048 119.897 120.200 -0.424 0.000 2.171 75 E HA -0.264 4.131 4.350 -0.275 -0.210 0.197 75 E C 2.745 179.203 176.600 -0.237 0.000 0.997 75 E CA 2.610 58.841 56.400 -0.281 0.000 0.810 75 E CB -0.583 29.001 29.700 -0.193 0.000 0.738 75 E HN -0.772 7.362 8.360 -0.377 0.000 0.467 76 I N -2.120 118.310 120.570 -0.234 0.000 2.394 76 I HA -0.424 3.671 4.170 -0.125 0.000 0.251 76 I C 1.242 177.261 176.117 -0.162 0.000 1.136 76 I CA 3.091 64.295 61.300 -0.160 0.000 1.425 76 I CB -0.159 37.770 38.000 -0.118 0.000 1.079 76 I HN 0.595 8.503 8.210 -0.266 0.142 0.425 77 A N -1.774 120.895 122.820 -0.253 0.000 1.970 77 A HA -0.102 4.212 4.320 -0.101 -0.055 0.216 77 A C 1.158 178.639 177.584 -0.172 0.000 1.170 77 A CA 2.111 54.030 52.037 -0.197 0.000 0.645 77 A CB -0.177 18.658 19.000 -0.276 0.000 0.816 77 A HN -0.147 7.625 8.150 -0.384 0.148 0.447 78 N N -3.601 114.968 118.700 -0.219 0.000 2.331 78 N HA -0.188 4.472 4.740 -0.133 0.000 0.180 78 N C -0.462 174.983 175.510 -0.108 0.000 1.019 78 N CA 1.269 54.225 53.050 -0.156 0.000 0.881 78 N CB 0.548 38.932 38.487 -0.171 0.000 0.972 78 N HN -0.638 7.445 8.380 -0.289 0.124 0.435 79 Q N -2.850 116.885 119.800 -0.107 0.000 2.588 79 Q HA -0.352 3.942 4.340 -0.077 0.000 0.234 79 Q C -1.369 174.590 176.000 -0.068 0.000 1.382 79 Q CA 0.446 56.203 55.803 -0.078 0.000 0.700 79 Q CB -1.514 27.188 28.738 -0.060 0.000 0.808 79 Q HN -0.558 7.493 8.270 -0.132 0.140 0.310 80 R N 0.806 121.267 120.500 -0.066 0.000 2.386 80 R HA -0.318 3.988 4.340 -0.056 0.000 0.304 80 R C -1.382 174.884 176.300 -0.056 0.000 1.063 80 R CA 0.926 56.992 56.100 -0.055 0.000 0.959 80 R CB -0.912 29.362 30.300 -0.043 0.000 2.634 80 R HN 0.416 8.644 8.270 -0.070 0.000 0.513 81 S N -0.383 115.280 115.700 -0.062 0.000 2.540 81 S HA 0.242 4.682 4.470 -0.050 0.000 0.275 81 S C -0.027 174.541 174.600 -0.054 0.000 1.123 81 S CA -1.045 57.120 58.200 -0.058 0.000 0.907 81 S CB 2.852 66.010 63.200 -0.071 0.000 1.081 81 S HN -0.277 7.993 8.310 -0.067 0.000 0.476 82 K N 2.575 122.948 120.400 -0.044 0.000 2.209 82 K HA -0.238 4.059 4.320 -0.037 0.000 0.204 82 K C 0.475 177.050 176.600 -0.043 0.000 1.048 82 K CA 1.827 58.090 56.287 -0.039 0.000 0.940 82 K CB 0.014 32.495 32.500 -0.032 0.000 0.729 82 K HN 0.420 8.645 8.250 -0.041 0.000 0.451 83 S N 0.000 115.670 115.700 -0.050 0.000 2.498 83 S HA 0.000 4.443 4.470 -0.044 0.000 0.327 83 S CA 0.000 58.168 58.200 -0.054 0.000 1.107 83 S CB 0.000 63.161 63.200 -0.064 0.000 0.593 83 S HN 0.000 8.244 8.310 -0.052 0.035 0.517