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 2jmi_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 4.269 4.340 -0.119 0.000 0.214 24 Q C 0.000 175.878 176.000 -0.204 0.000 1.003 24 Q CA 0.000 55.708 55.803 -0.158 0.000 1.022 24 Q CB 0.000 28.629 28.738 -0.182 0.000 1.108 25 E N 1.183 121.266 120.200 -0.193 0.000 2.580 25 E HA 0.176 4.381 4.350 -0.241 0.000 0.248 25 E C -1.464 175.011 176.600 -0.209 0.000 1.018 25 E CA 0.183 56.463 56.400 -0.200 0.000 0.775 25 E CB 0.206 29.829 29.700 -0.129 0.000 1.378 25 E HN 0.200 8.465 8.360 -0.158 0.000 0.401 26 E N 2.582 122.587 120.200 -0.324 0.000 4.380 26 E HA 0.203 4.460 4.350 -0.155 0.000 0.137 26 E C -2.019 174.401 176.600 -0.300 0.000 1.142 26 E CA -0.945 55.300 56.400 -0.258 0.000 0.794 26 E CB 1.690 31.283 29.700 -0.178 0.000 1.904 26 E HN 0.046 8.128 8.360 -0.463 0.000 0.423 27 V N -0.753 118.992 119.914 -0.281 0.000 2.716 27 V HA 0.064 4.153 4.120 -0.257 -0.123 0.284 27 V C -1.558 174.543 176.094 0.011 0.000 1.129 27 V CA -0.348 61.842 62.300 -0.184 0.000 0.926 27 V CB 2.116 33.878 31.823 -0.101 0.000 1.051 27 V HN -0.106 7.967 8.190 -0.195 0.000 0.458 28 Y N 3.452 123.713 120.300 -0.065 0.000 2.503 28 Y HA 0.107 4.445 4.550 -0.353 0.000 0.236 28 Y C 0.120 175.575 175.900 -0.742 0.000 1.047 28 Y CA -0.448 57.470 58.100 -0.304 0.000 1.267 28 Y CB 0.523 38.890 38.460 -0.155 0.000 1.093 28 Y HN 0.249 8.502 8.280 0.105 0.091 0.490 29 c N -0.346 117.854 118.600 -0.666 0.000 2.745 29 c HA -0.189 3.717 4.570 -1.106 0.000 0.402 29 c C 1.222 175.098 174.090 -0.355 0.000 1.261 29 c CA -0.368 55.560 56.329 -0.668 0.000 1.908 29 c CB 0.705 42.939 42.510 -0.460 0.000 2.707 29 c HN -0.584 7.065 8.230 -0.968 0.000 0.672 30 F N 0.040 119.957 119.950 -0.056 0.000 2.738 30 F HA -0.047 4.418 4.527 -0.103 0.000 0.301 30 F C 0.473 176.316 175.800 0.072 0.000 1.269 30 F CA 0.941 58.936 58.000 -0.009 0.000 1.441 30 F CB -2.133 36.907 39.000 0.066 0.000 1.101 30 F HN 0.463 8.908 8.300 0.241 0.000 0.545 31 c N -3.784 114.955 118.600 0.232 0.000 2.855 31 c HA 0.181 4.874 4.570 0.206 0.000 0.279 31 c C 0.160 174.338 174.090 0.146 0.000 1.270 31 c CA -2.289 54.175 56.329 0.225 0.000 1.702 31 c CB -0.239 42.456 42.510 0.309 0.000 1.949 31 c HN -0.412 7.771 8.230 0.202 0.169 0.618 32 R N -2.897 117.658 120.500 0.092 0.000 3.878 32 R HA -0.284 4.051 4.340 -0.008 0.000 0.330 32 R C -1.598 174.702 176.300 0.000 0.000 1.186 32 R CA 1.098 57.215 56.100 0.029 0.000 0.885 32 R CB -3.384 26.937 30.300 0.034 0.000 1.377 32 R HN 0.084 8.308 8.270 0.075 0.092 0.523 33 N N -5.427 113.280 118.700 0.012 0.000 3.038 33 N HA 0.186 4.851 4.740 -0.125 0.000 0.307 33 N C -2.656 172.630 175.510 -0.373 0.000 1.441 33 N CA -1.893 51.074 53.050 -0.138 0.000 0.772 33 N CB 2.826 41.269 38.487 -0.075 0.000 1.651 33 N HN -1.005 7.416 8.380 0.131 0.037 0.593 34 V N -1.934 117.603 119.914 -0.630 0.000 3.165 34 V HA 0.258 4.203 4.120 -0.414 -0.073 0.307 34 V C -0.865 174.593 176.094 -1.060 0.000 1.281 34 V CA -2.566 59.254 62.300 -0.800 0.000 1.056 34 V CB 4.275 35.628 31.823 -0.784 0.000 1.178 34 V HN 0.077 8.010 8.190 -0.429 0.000 0.475 35 S N 0.453 115.716 115.700 -0.728 0.000 2.560 35 S HA -0.053 4.124 4.470 -0.488 0.000 0.323 35 S C 0.443 174.748 174.600 -0.492 0.000 1.191 35 S CA 0.711 58.596 58.200 -0.524 0.000 1.231 35 S CB -0.635 62.390 63.200 -0.292 0.000 1.224 35 S HN -0.018 7.715 8.310 -0.961 0.000 0.545 36 Y N 4.911 125.095 120.300 -0.194 0.000 2.286 36 Y HA -0.092 4.352 4.550 -0.177 0.000 0.293 36 Y C 1.144 176.970 175.900 -0.123 0.000 1.124 36 Y CA 0.771 58.772 58.100 -0.165 0.000 1.178 36 Y CB -0.052 38.319 38.460 -0.149 0.000 1.010 36 Y HN -0.408 6.776 8.280 -1.826 0.000 0.536 37 G N -2.887 105.887 108.800 -0.044 0.000 3.432 37 G HA2 0.056 3.979 3.960 -0.061 0.000 0.124 37 G HA3 0.056 4.009 3.960 -0.012 0.000 0.124 37 G C -2.742 172.056 174.900 -0.171 0.000 1.237 37 G CA -0.077 44.986 45.100 -0.062 0.000 1.347 37 G HN -0.274 7.908 8.290 -0.179 0.000 0.654 38 P HA 0.114 4.272 4.420 -0.436 0.000 0.269 38 P C -1.833 174.788 177.300 -1.132 0.000 1.252 38 P CA 0.560 63.260 63.100 -0.666 0.000 0.780 38 P CB 0.031 31.333 31.700 -0.664 0.000 0.829 39 M N 1.810 121.017 119.600 -0.654 0.000 2.745 39 M HA 0.598 5.044 4.480 -0.221 -0.099 0.290 39 M C -1.228 175.224 176.300 0.253 0.000 1.262 39 M CA -2.316 52.884 55.300 -0.167 0.000 0.795 39 M CB 4.863 37.563 32.600 0.167 0.000 1.758 39 M HN -0.218 7.855 8.290 -0.362 0.000 0.461 40 V N -2.626 117.544 119.914 0.427 0.000 3.108 40 V HA 0.201 4.448 4.120 0.212 0.000 0.287 40 V C -2.910 173.322 176.094 0.229 0.000 1.436 40 V CA -0.787 61.714 62.300 0.335 0.000 1.001 40 V CB 4.449 36.533 31.823 0.434 0.000 1.141 40 V HN 0.109 8.580 8.190 0.468 0.000 0.443 41 A N 5.203 127.978 122.820 -0.076 0.000 2.312 41 A HA 0.306 4.576 4.320 -0.087 -0.002 0.328 41 A C -0.890 176.670 177.584 -0.040 0.000 1.158 41 A CA -1.926 49.978 52.037 -0.222 0.000 0.821 41 A CB 1.250 19.829 19.000 -0.702 0.000 1.170 41 A HN -0.048 8.036 8.150 -0.111 0.000 0.490 42 c N 2.365 121.001 118.600 0.060 0.000 2.738 42 c HA -0.208 4.367 4.570 -0.170 -0.107 0.390 42 c C 0.641 174.671 174.090 -0.101 0.000 1.311 42 c CA 0.383 56.676 56.329 -0.060 0.000 1.385 42 c CB -2.873 39.657 42.510 0.033 0.000 2.175 42 c HN 0.687 8.967 8.230 0.256 0.104 0.607 43 D N 11.173 131.441 120.400 -0.220 0.000 2.948 43 D HA -0.071 4.464 4.640 -0.176 0.000 0.241 43 D C -1.492 174.726 176.300 -0.137 0.000 1.198 43 D CA 0.857 54.702 54.000 -0.258 0.000 0.926 43 D CB -1.830 38.713 40.800 -0.428 0.000 1.151 43 D HN -0.115 8.084 8.370 -0.285 0.000 0.441 44 N N -0.369 118.344 118.700 0.021 0.000 2.260 44 N HA 0.239 5.100 4.740 0.203 0.000 0.293 44 N C -1.658 173.879 175.510 0.044 0.000 1.058 44 N CA -2.118 51.015 53.050 0.138 0.000 0.824 44 N CB 1.212 39.827 38.487 0.213 0.000 1.551 44 N HN -0.280 7.955 8.380 -0.017 0.135 0.475 45 P HA -0.286 4.134 4.420 -0.001 0.000 0.216 45 P C 0.072 177.376 177.300 0.006 0.000 1.154 45 P CA 2.144 65.248 63.100 0.006 0.000 0.865 45 P CB 0.526 32.226 31.700 -0.000 0.000 0.789 46 A N -2.420 120.405 122.820 0.008 0.000 2.260 46 A HA -0.104 4.223 4.320 0.012 0.000 0.208 46 A C -0.645 176.965 177.584 0.044 0.000 1.588 46 A CA 0.103 52.148 52.037 0.014 0.000 0.600 46 A CB 0.415 19.413 19.000 -0.003 0.000 1.142 46 A HN -0.189 7.971 8.150 0.003 -0.008 0.494 47 c N -1.523 117.110 118.600 0.056 0.000 1.678 47 c HA -0.190 4.447 4.570 0.112 0.000 0.199 47 c C -0.972 173.251 174.090 0.222 0.000 0.913 47 c CA -0.776 55.627 56.329 0.123 0.000 3.269 47 c CB -1.996 40.571 42.510 0.095 0.000 1.861 47 c HN 0.329 8.538 8.230 0.025 0.035 0.218 48 P HA -0.186 4.364 4.420 0.216 0.000 0.220 48 P C -1.277 176.268 177.300 0.408 0.000 1.144 48 P CA 1.320 64.652 63.100 0.386 0.000 0.800 48 P CB 0.536 32.567 31.700 0.553 0.000 0.772 49 F N -3.793 116.416 119.950 0.432 0.000 2.706 49 F HA 0.114 4.721 4.527 0.133 0.000 0.328 49 F C -2.124 173.883 175.800 0.345 0.000 1.123 49 F CA -1.244 56.922 58.000 0.276 0.000 0.978 49 F CB 3.961 42.948 39.000 -0.021 0.000 1.404 49 F HN -0.816 7.916 8.300 0.811 0.054 0.497 50 E N -0.882 119.514 120.200 0.327 0.000 3.428 50 E HA 0.157 4.713 4.350 0.219 -0.075 0.191 50 E C -2.032 174.367 176.600 -0.335 0.000 0.980 50 E CA -0.448 55.981 56.400 0.049 0.000 1.305 50 E CB 1.144 30.722 29.700 -0.202 0.000 1.105 50 E HN 0.100 8.639 8.360 0.298 0.000 0.455 51 W N -2.233 119.098 121.300 0.052 0.000 3.651 51 W HA 0.056 4.866 4.660 0.058 -0.115 0.322 51 W C -2.670 173.508 176.519 -0.567 0.000 1.132 51 W CA -0.511 56.717 57.345 -0.196 0.000 1.277 51 W CB 2.617 31.622 29.460 -0.759 0.000 1.249 51 W HN -0.528 7.687 8.180 0.058 0.000 0.448 52 F N -1.158 118.907 119.950 0.191 0.000 2.591 52 F HA 0.334 4.587 4.527 -0.456 0.000 0.309 52 F C -1.849 173.900 175.800 -0.084 0.000 1.098 52 F CA -1.498 56.444 58.000 -0.096 0.000 0.937 52 F CB 4.039 43.110 39.000 0.119 0.000 1.250 52 F HN 0.689 9.363 8.300 0.624 0.000 0.447 53 H N -1.343 117.917 119.070 0.316 0.000 2.495 53 H HA 0.562 5.134 4.556 0.026 0.000 0.350 53 H C 1.241 176.816 175.328 0.411 0.000 1.202 53 H CA -1.822 54.309 56.048 0.138 0.000 1.322 53 H CB 1.356 30.958 29.762 -0.267 0.000 1.544 53 H HN 0.727 8.336 8.280 -1.119 0.000 0.565 54 Y N 1.643 122.057 120.300 0.190 0.000 2.373 54 Y HA -0.213 4.277 4.550 -0.101 0.000 0.293 54 Y C 1.497 177.492 175.900 0.159 0.000 1.129 54 Y CA 1.303 59.441 58.100 0.062 0.000 1.226 54 Y CB -0.662 37.807 38.460 0.015 0.000 1.000 54 Y HN -0.428 8.058 8.280 0.343 0.000 0.549 55 G N -2.635 106.489 108.800 0.540 0.000 2.448 55 G HA2 -0.294 3.797 3.960 0.219 0.000 0.218 55 G HA3 -0.294 3.853 3.960 0.313 0.000 0.218 55 G C 0.812 175.919 174.900 0.345 0.000 1.135 55 G CA 1.120 46.434 45.100 0.357 0.000 0.784 55 G HN -0.009 8.726 8.290 0.781 0.024 0.543 56 c N -1.422 117.467 118.600 0.482 0.000 2.489 56 c HA -0.118 4.688 4.570 0.393 0.000 0.279 56 c C 0.815 175.091 174.090 0.310 0.000 1.266 56 c CA 0.962 57.546 56.329 0.426 0.000 1.707 56 c CB -0.887 41.908 42.510 0.475 0.000 2.059 56 c HN 0.114 8.552 8.230 0.598 0.150 0.481 57 V N -3.338 116.741 119.914 0.275 0.000 5.444 57 V HA 0.219 4.494 4.120 0.259 0.000 0.274 57 V C -1.372 174.769 176.094 0.078 0.000 1.471 57 V CA -1.452 60.978 62.300 0.216 0.000 0.701 57 V CB 1.489 33.473 31.823 0.269 0.000 1.362 57 V HN -0.410 7.957 8.190 0.295 0.000 0.406 58 G N -0.581 108.177 108.800 -0.071 0.000 2.782 58 G HA2 0.247 4.147 3.960 -0.101 0.000 0.280 58 G HA3 0.247 4.211 3.960 0.006 0.000 0.280 58 G C -1.329 173.254 174.900 -0.528 0.000 1.526 58 G CA -0.113 44.898 45.100 -0.148 0.000 1.083 58 G HN -0.050 8.200 8.290 -0.066 0.000 0.552 59 L N -0.969 119.918 121.223 -0.560 0.000 3.199 59 L HA 0.212 4.317 4.340 -0.391 0.000 0.300 59 L C -2.231 174.323 176.870 -0.526 0.000 0.915 59 L CA -0.673 53.758 54.840 -0.682 0.000 1.051 59 L CB 1.057 42.315 42.059 -1.335 0.000 1.631 59 L HN -0.189 7.826 8.230 -0.359 0.000 0.369 60 K N -0.124 120.021 120.400 -0.425 0.000 2.581 60 K HA 0.161 4.491 4.320 0.017 0.000 0.249 60 K C -0.947 175.625 176.600 -0.046 0.000 0.966 60 K CA -0.791 55.415 56.287 -0.135 0.000 0.811 60 K CB 1.576 34.062 32.500 -0.024 0.000 1.223 60 K HN 0.022 8.028 8.250 -0.406 0.000 0.438 61 Q N -1.533 118.428 119.800 0.268 0.000 2.468 61 Q HA -0.361 4.231 4.340 0.420 0.000 0.256 61 Q C -1.357 174.733 176.000 0.150 0.000 0.984 61 Q CA 0.692 56.663 55.803 0.279 0.000 1.110 61 Q CB -0.657 28.162 28.738 0.135 0.000 1.527 61 Q HN 0.604 9.242 8.270 0.613 0.000 0.535 62 A N -4.796 117.966 122.820 -0.097 0.000 1.848 62 A HA -0.244 3.876 4.320 -0.333 0.000 0.241 62 A C -2.611 174.992 177.584 0.031 0.000 1.341 62 A CA -0.241 51.742 52.037 -0.089 0.000 0.706 62 A CB -1.040 18.044 19.000 0.140 0.000 1.189 62 A HN -0.097 7.717 8.150 -0.472 0.054 0.259 63 P HA -0.196 4.252 4.420 0.047 0.000 0.264 63 P C -0.473 176.881 177.300 0.090 0.000 1.173 63 P CA 0.383 63.529 63.100 0.078 0.000 0.761 63 P CB 0.538 32.314 31.700 0.127 0.000 0.794 64 K N -1.439 118.997 120.400 0.060 0.000 3.130 64 K HA -0.453 3.889 4.320 0.035 0.000 0.282 64 K C 1.083 177.702 176.600 0.031 0.000 1.145 64 K CA 0.905 57.218 56.287 0.042 0.000 0.831 64 K CB -1.406 31.120 32.500 0.042 0.000 1.226 64 K HN 0.437 8.719 8.250 0.052 0.000 0.478 65 G N -2.306 106.520 108.800 0.043 0.000 3.548 65 G HA2 -0.523 3.469 3.960 0.054 0.000 0.224 65 G HA3 -0.523 3.452 3.960 0.024 0.000 0.224 65 G C -0.799 174.122 174.900 0.035 0.000 1.351 65 G CA 0.550 45.674 45.100 0.039 0.000 0.905 65 G HN 0.192 8.467 8.290 0.052 0.047 0.561 66 K N 3.024 123.418 120.400 -0.010 0.000 2.211 66 K HA 0.163 4.538 4.320 -0.054 -0.088 0.275 66 K C -1.271 175.276 176.600 -0.087 0.000 1.024 66 K CA -0.299 55.938 56.287 -0.083 0.000 0.887 66 K CB 1.224 33.615 32.500 -0.181 0.000 1.084 66 K HN 0.004 8.156 8.250 -0.015 0.090 0.463 67 W N 5.886 127.015 121.300 -0.285 0.000 2.781 67 W HA 0.232 4.746 4.660 -0.242 0.000 0.345 67 W C -2.880 173.393 176.519 -0.411 0.000 1.085 67 W CA -1.666 55.512 57.345 -0.278 0.000 1.198 67 W CB 3.440 32.799 29.460 -0.169 0.000 1.423 67 W HN -0.008 8.342 8.180 0.029 -0.153 0.532 68 Y N 3.238 122.737 120.300 -1.335 0.000 2.383 68 Y HA -0.011 4.203 4.550 -0.559 0.000 0.344 68 Y C -0.133 175.115 175.900 -1.088 0.000 0.986 68 Y CA 0.586 58.077 58.100 -1.014 0.000 1.175 68 Y CB -0.164 37.802 38.460 -0.824 0.000 1.152 68 Y HN 0.030 7.264 8.280 -1.743 0.000 0.511 69 c N -0.896 117.439 118.600 -0.441 0.000 2.404 69 c HA -0.343 3.959 4.570 -0.447 0.000 0.272 69 c C 0.230 174.061 174.090 -0.433 0.000 1.123 69 c CA 1.014 56.900 56.329 -0.739 0.000 1.867 69 c CB -0.554 41.017 42.510 -1.565 0.000 2.212 69 c HN 0.541 8.570 8.230 -0.335 0.000 0.467 70 S N -3.780 111.744 115.700 -0.293 0.000 2.588 70 S HA 0.067 4.660 4.470 0.205 0.000 0.269 70 S C -1.095 173.418 174.600 -0.144 0.000 1.157 70 S CA -1.408 56.763 58.200 -0.049 0.000 0.824 70 S CB 3.026 66.212 63.200 -0.023 0.000 1.126 70 S HN -0.688 7.361 8.310 -0.369 0.039 0.464 71 K N 1.468 121.849 120.400 -0.031 0.000 2.286 71 K HA -0.358 3.862 4.320 -0.166 0.000 0.203 71 K C 1.080 177.591 176.600 -0.149 0.000 1.045 71 K CA 3.046 59.278 56.287 -0.093 0.000 0.935 71 K CB -0.118 32.381 32.500 -0.002 0.000 0.737 71 K HN 0.520 8.823 8.250 0.088 0.000 0.460 72 D N -2.234 118.090 120.400 -0.126 0.000 2.269 72 D HA 0.080 4.637 4.640 -0.139 0.000 0.220 72 D C 1.476 177.669 176.300 -0.177 0.000 0.962 72 D CA 2.367 56.287 54.000 -0.134 0.000 0.884 72 D CB -0.597 40.150 40.800 -0.089 0.000 1.023 72 D HN 0.288 8.545 8.370 -0.090 0.058 0.484 73 c N 0.280 118.777 118.600 -0.172 0.000 2.389 73 c HA -0.248 4.260 4.570 -0.104 0.000 0.294 73 c C 1.248 175.199 174.090 -0.231 0.000 1.318 73 c CA 2.367 58.598 56.329 -0.163 0.000 1.822 73 c CB -1.235 41.134 42.510 -0.235 0.000 1.938 73 c HN 0.299 8.371 8.230 -0.155 0.065 0.531 74 K N -0.782 119.363 120.400 -0.424 0.000 2.121 74 K HA -0.176 3.101 4.320 -1.738 0.000 0.203 74 K C 1.418 177.644 176.600 -0.623 0.000 1.041 74 K CA 2.870 58.602 56.287 -0.926 0.000 0.969 74 K CB 0.215 32.215 32.500 -0.834 0.000 0.799 74 K HN -0.359 7.603 8.250 -0.346 0.081 0.456 75 E N 0.619 120.593 120.200 -0.376 0.000 2.077 75 E HA -0.269 3.924 4.350 -0.261 0.000 0.193 75 E C 2.424 178.900 176.600 -0.207 0.000 0.989 75 E CA 2.911 59.158 56.400 -0.255 0.000 0.800 75 E CB -0.043 29.551 29.700 -0.177 0.000 0.746 75 E HN -0.837 7.262 8.360 -0.334 0.061 0.452 76 I N -1.892 118.567 120.570 -0.184 0.000 2.335 76 I HA -0.401 3.708 4.170 -0.101 0.000 0.251 76 I C 1.826 177.866 176.117 -0.128 0.000 1.129 76 I CA 3.701 64.926 61.300 -0.125 0.000 1.402 76 I CB -0.134 37.813 38.000 -0.089 0.000 1.069 76 I HN 0.776 8.732 8.210 -0.198 0.135 0.424 77 A N -1.612 121.095 122.820 -0.188 0.000 1.968 77 A HA -0.195 4.072 4.320 -0.089 0.000 0.217 77 A C 1.248 178.740 177.584 -0.153 0.000 1.169 77 A CA 2.868 54.811 52.037 -0.157 0.000 0.638 77 A CB -1.003 17.877 19.000 -0.200 0.000 0.812 77 A HN -0.559 7.307 8.150 -0.265 0.124 0.446 78 N N -2.338 116.242 118.700 -0.199 0.000 2.270 78 N HA -0.171 4.487 4.740 -0.137 0.000 0.181 78 N C 1.329 176.776 175.510 -0.105 0.000 1.016 78 N CA 1.759 54.717 53.050 -0.153 0.000 0.870 78 N CB -0.186 38.196 38.487 -0.175 0.000 0.979 78 N HN -0.755 7.338 8.380 -0.253 0.136 0.431 79 Q N -2.023 117.717 119.800 -0.100 0.000 2.291 79 Q HA -0.216 4.084 4.340 -0.066 0.000 0.205 79 Q C -1.088 174.878 176.000 -0.056 0.000 0.970 79 Q CA 2.376 58.136 55.803 -0.072 0.000 0.876 79 Q CB 0.682 29.380 28.738 -0.068 0.000 0.935 79 Q HN -0.293 7.789 8.270 -0.119 0.117 0.455 80 R N -3.642 116.823 120.500 -0.058 0.000 2.856 80 R HA 0.061 4.379 4.340 -0.036 0.000 0.258 80 R C -1.635 174.641 176.300 -0.040 0.000 1.066 80 R CA -0.976 55.099 56.100 -0.042 0.000 1.045 80 R CB 1.527 31.805 30.300 -0.036 0.000 1.178 80 R HN -0.970 7.111 8.270 -0.072 0.146 0.499 81 S N -0.473 115.209 115.700 -0.030 0.000 3.312 81 S HA -0.318 4.140 4.470 -0.020 0.000 0.667 81 S C -0.921 173.662 174.600 -0.028 0.000 0.777 81 S CA 0.765 58.950 58.200 -0.025 0.000 1.365 81 S CB 0.049 63.235 63.200 -0.022 0.000 1.146 81 S HN 0.109 8.403 8.310 -0.026 0.000 0.726 82 K N 2.227 122.613 120.400 -0.023 0.000 3.244 82 K HA -0.280 4.028 4.320 -0.020 0.000 0.270 82 K C -1.299 175.284 176.600 -0.028 0.000 1.016 82 K CA 0.341 56.614 56.287 -0.023 0.000 0.754 82 K CB -0.841 31.646 32.500 -0.022 0.000 1.326 82 K HN 0.173 8.411 8.250 -0.020 0.000 0.465 83 S N 0.000 115.683 115.700 -0.028 0.000 2.498 83 S HA 0.000 4.452 4.470 -0.030 0.000 0.327 83 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 83 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 83 S HN 0.000 8.295 8.310 -0.026 0.000 0.517