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 2ckc_1_A DATA FIRST_RESID 2563 DATA SEQUENCE LDPDTRIPVI NLEDGTRLVG EDAPKNKDLV EWLKLHPTYT VDMPSYVPKN DATA SEQUENCE ADVLFSSFQK 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 2563 L HA 0.000 4.288 4.340 -0.086 0.000 0.249 2563 L C 0.000 176.820 176.870 -0.083 0.000 1.165 2563 L CA 0.000 54.759 54.840 -0.135 0.000 0.813 2563 L CB 0.000 41.897 42.059 -0.270 0.000 0.961 2564 D N 2.031 122.393 120.400 -0.063 0.000 2.372 2564 D HA 0.221 4.840 4.640 -0.035 0.000 0.243 2564 D C -0.480 175.787 176.300 -0.054 0.000 1.121 2564 D CA -0.912 53.061 54.000 -0.045 0.000 0.898 2564 D CB 0.333 41.114 40.800 -0.032 0.000 1.202 2564 D HN -0.054 8.279 8.370 -0.061 0.000 0.428 2565 P HA -0.147 4.404 4.420 -0.049 -0.160 0.226 2565 P C 0.045 177.320 177.300 -0.041 0.000 1.153 2565 P CA 1.473 64.549 63.100 -0.041 0.000 0.777 2565 P CB 0.443 32.126 31.700 -0.029 0.000 0.794 2566 D N -4.244 116.133 120.400 -0.038 0.000 2.354 2566 D HA -0.050 4.568 4.640 -0.036 0.000 0.209 2566 D C -0.345 175.928 176.300 -0.044 0.000 1.015 2566 D CA -0.142 53.836 54.000 -0.036 0.000 0.867 2566 D CB 0.319 41.103 40.800 -0.027 0.000 0.933 2566 D HN 0.218 8.502 8.370 -0.035 0.065 0.520 2567 T N 2.823 117.346 114.554 -0.051 0.000 2.871 2567 T HA -0.211 4.114 4.350 -0.042 0.000 0.296 2567 T C -0.663 173.997 174.700 -0.066 0.000 0.998 2567 T CA 2.140 64.206 62.100 -0.056 0.000 1.162 2567 T CB 0.173 68.998 68.868 -0.071 0.000 0.947 2567 T HN -0.513 7.503 8.240 -0.054 0.192 0.536 2568 R N 5.127 125.591 120.500 -0.060 0.000 2.438 2568 R HA 0.218 4.698 4.340 -0.094 -0.196 0.287 2568 R C -0.069 176.184 176.300 -0.079 0.000 1.077 2568 R CA -0.827 55.227 56.100 -0.078 0.000 1.034 2568 R CB 0.843 31.100 30.300 -0.072 0.000 0.993 2568 R HN 0.181 8.423 8.270 -0.047 0.000 0.459 2569 I N 3.470 123.974 120.570 -0.110 0.000 2.390 2569 I HA 0.316 4.452 4.170 -0.057 0.000 0.283 2569 I C -2.368 173.678 176.117 -0.118 0.000 1.016 2569 I CA -4.573 56.671 61.300 -0.095 0.000 1.151 2569 I CB 0.044 37.985 38.000 -0.098 0.000 1.293 2569 I HN 0.669 8.793 8.210 -0.143 0.000 0.458 2570 P HA 0.239 4.830 4.420 -0.108 -0.236 0.269 2570 P C -0.795 176.471 177.300 -0.057 0.000 1.263 2570 P CA -0.598 62.458 63.100 -0.074 0.000 0.813 2570 P CB -0.544 31.134 31.700 -0.035 0.000 0.868 2571 V N -0.681 119.169 119.914 -0.106 0.000 3.141 2571 V HA 0.617 4.925 4.120 0.042 -0.163 0.312 2571 V C -2.496 173.591 176.094 -0.011 0.000 1.157 2571 V CA -2.986 59.300 62.300 -0.024 0.000 1.041 2571 V CB 4.203 36.023 31.823 -0.005 0.000 1.071 2571 V HN 0.489 8.572 8.190 -0.178 0.000 0.441 2572 I N -0.689 119.946 120.570 0.108 0.000 2.656 2572 I HA 0.581 4.946 4.170 0.091 -0.140 0.292 2572 I C -3.164 173.082 176.117 0.216 0.000 1.144 2572 I CA -2.003 59.366 61.300 0.115 0.000 1.038 2572 I CB 4.251 42.281 38.000 0.050 0.000 1.244 2572 I HN 0.961 9.273 8.210 0.170 0.000 0.420 2573 N N 7.016 125.842 118.700 0.210 0.000 2.426 2573 N HA 0.287 5.167 4.740 0.234 0.000 0.257 2573 N C 0.464 176.039 175.510 0.109 0.000 1.002 2573 N CA -1.050 52.108 53.050 0.181 0.000 0.942 2573 N CB 0.766 39.312 38.487 0.099 0.000 1.112 2573 N HN 0.564 8.941 8.380 0.171 0.105 0.499 2574 L N 5.095 126.369 121.223 0.086 0.000 2.156 2574 L HA -0.225 4.143 4.340 0.046 0.000 0.208 2574 L C 1.238 178.138 176.870 0.049 0.000 1.095 2574 L CA 3.016 57.887 54.840 0.051 0.000 0.770 2574 L CB -0.024 42.052 42.059 0.028 0.000 0.914 2574 L HN -0.253 8.034 8.230 0.096 0.000 0.439 2575 E N -1.161 119.075 120.200 0.059 0.000 2.028 2575 E HA -0.197 4.176 4.350 0.038 0.000 0.191 2575 E C 0.985 177.616 176.600 0.051 0.000 0.988 2575 E CA 2.346 58.776 56.400 0.050 0.000 0.799 2575 E CB -0.358 29.374 29.700 0.053 0.000 0.755 2575 E HN 0.048 8.452 8.360 0.074 0.000 0.447 2576 D N -4.352 116.088 120.400 0.067 0.000 2.249 2576 D HA 0.005 4.676 4.640 0.052 0.000 0.205 2576 D C 0.833 177.165 176.300 0.054 0.000 0.962 2576 D CA 0.311 54.349 54.000 0.063 0.000 0.860 2576 D CB 0.315 41.165 40.800 0.083 0.000 0.955 2576 D HN -0.069 8.352 8.370 0.084 0.000 0.505 2577 G N -1.042 107.792 108.800 0.056 0.000 2.136 2577 G HA2 -0.399 3.583 3.960 0.037 0.000 0.242 2577 G HA3 -0.399 3.611 3.960 0.043 -0.024 0.242 2577 G C -0.353 174.576 174.900 0.049 0.000 0.989 2577 G CA 0.317 45.445 45.100 0.046 0.000 0.682 2577 G HN -0.077 8.222 8.290 0.064 0.029 0.522 2578 T N 1.246 115.839 114.554 0.065 0.000 2.817 2578 T HA -0.031 4.349 4.350 0.050 0.000 0.293 2578 T C -1.657 173.081 174.700 0.063 0.000 0.964 2578 T CA -0.572 61.567 62.100 0.066 0.000 1.085 2578 T CB 1.259 70.179 68.868 0.087 0.000 0.921 2578 T HN -0.659 7.591 8.240 0.074 0.035 0.502 2579 R N 7.574 128.095 120.500 0.034 0.000 2.561 2579 R HA 0.431 4.901 4.340 0.017 -0.120 0.297 2579 R C -1.261 175.026 176.300 -0.022 0.000 0.969 2579 R CA -1.200 54.907 56.100 0.010 0.000 0.879 2579 R CB 2.505 32.810 30.300 0.007 0.000 1.178 2579 R HN 0.271 8.558 8.270 0.029 0.000 0.445 2580 L N 7.980 129.161 121.223 -0.069 0.000 2.388 2580 L HA 0.421 4.715 4.340 -0.077 0.000 0.267 2580 L C -2.346 174.454 176.870 -0.117 0.000 0.995 2580 L CA -0.787 53.984 54.840 -0.114 0.000 0.864 2580 L CB 0.924 42.852 42.059 -0.219 0.000 1.216 2580 L HN 0.980 9.164 8.230 -0.076 0.000 0.430 2581 V N -0.666 119.203 119.914 -0.076 0.000 3.074 2581 V HA 0.553 4.627 4.120 -0.076 0.000 0.314 2581 V C 0.372 176.434 176.094 -0.054 0.000 1.117 2581 V CA -2.692 59.570 62.300 -0.062 0.000 1.014 2581 V CB 2.444 34.244 31.823 -0.038 0.000 1.057 2581 V HN -0.113 8.041 8.190 -0.060 0.000 0.438 2582 G N 2.769 111.542 108.800 -0.046 0.000 2.565 2582 G HA2 -0.284 3.657 3.960 -0.030 0.000 0.295 2582 G HA3 -0.284 3.658 3.960 -0.029 0.000 0.295 2582 G C 0.338 175.211 174.900 -0.046 0.000 1.165 2582 G CA 1.103 46.181 45.100 -0.037 0.000 0.977 2582 G HN 0.341 8.605 8.290 -0.044 0.000 0.546 2583 E N 3.769 123.946 120.200 -0.039 0.000 2.371 2583 E HA -0.111 4.213 4.350 -0.043 0.000 0.194 2583 E C 0.556 177.126 176.600 -0.051 0.000 1.012 2583 E CA 1.414 57.790 56.400 -0.040 0.000 0.860 2583 E CB -0.450 29.233 29.700 -0.028 0.000 0.811 2583 E HN 0.429 8.770 8.360 -0.032 0.000 0.502 2584 D N 1.104 121.471 120.400 -0.056 0.000 2.349 2584 D HA -0.046 4.561 4.640 -0.054 0.000 0.215 2584 D C -0.792 175.439 176.300 -0.114 0.000 1.016 2584 D CA 0.972 54.933 54.000 -0.065 0.000 0.870 2584 D CB 0.022 40.793 40.800 -0.048 0.000 0.917 2584 D HN -0.553 7.749 8.370 -0.050 0.038 0.524 2585 A N 0.018 122.760 122.820 -0.130 0.000 2.407 2585 A HA 0.034 4.276 4.320 -0.264 -0.081 0.248 2585 A C -1.922 175.527 177.584 -0.225 0.000 1.082 2585 A CA -1.567 50.351 52.037 -0.200 0.000 0.785 2585 A CB -0.252 18.656 19.000 -0.154 0.000 1.020 2585 A HN -0.841 7.081 8.150 -0.098 0.169 0.489 2586 P HA 0.062 4.343 4.420 -0.232 0.000 0.272 2586 P C -1.241 175.945 177.300 -0.191 0.000 1.230 2586 P CA -0.610 62.303 63.100 -0.311 0.000 0.788 2586 P CB 0.910 32.282 31.700 -0.546 0.000 0.949 2587 K N -0.408 119.917 120.400 -0.124 0.000 2.202 2587 K HA -0.125 4.252 4.320 -0.085 -0.108 0.264 2587 K C 1.279 177.830 176.600 -0.081 0.000 1.010 2587 K CA 0.615 56.851 56.287 -0.085 0.000 0.940 2587 K CB 0.607 33.075 32.500 -0.054 0.000 0.983 2587 K HN 0.091 8.275 8.250 -0.109 0.000 0.475 2588 N N 2.955 121.611 118.700 -0.074 0.000 2.223 2588 N HA -0.381 4.312 4.740 -0.079 0.000 0.185 2588 N C 1.381 176.861 175.510 -0.050 0.000 1.016 2588 N CA 3.304 56.311 53.050 -0.072 0.000 0.863 2588 N CB 0.237 38.673 38.487 -0.084 0.000 0.983 2588 N HN 0.305 8.641 8.380 -0.072 0.000 0.429 2589 K N -2.705 117.672 120.400 -0.039 0.000 2.057 2589 K HA -0.172 4.135 4.320 -0.023 0.000 0.206 2589 K C 1.824 178.419 176.600 -0.009 0.000 1.050 2589 K CA 2.825 59.099 56.287 -0.022 0.000 0.935 2589 K CB -0.256 32.234 32.500 -0.018 0.000 0.715 2589 K HN -0.131 8.072 8.250 -0.042 0.021 0.439 2590 D N -0.256 120.140 120.400 -0.007 0.000 2.347 2590 D HA -0.008 4.651 4.640 0.033 0.000 0.213 2590 D C 1.543 177.871 176.300 0.047 0.000 0.985 2590 D CA 2.543 56.558 54.000 0.025 0.000 0.879 2590 D CB 0.076 40.894 40.800 0.031 0.000 0.919 2590 D HN -0.817 7.452 8.370 -0.022 0.088 0.526 2591 L N 0.687 121.909 121.223 -0.001 0.000 1.997 2591 L HA -0.313 4.007 4.340 -0.033 0.000 0.216 2591 L C 0.571 177.462 176.870 0.034 0.000 1.074 2591 L CA 3.999 58.834 54.840 -0.009 0.000 0.763 2591 L CB -0.530 41.500 42.059 -0.048 0.000 0.890 2591 L HN -0.032 8.019 8.230 -0.026 0.163 0.434 2592 V N -5.809 114.117 119.914 0.020 0.000 2.490 2592 V HA -0.403 3.724 4.120 0.011 0.000 0.250 2592 V C 1.853 177.963 176.094 0.027 0.000 1.061 2592 V CA 3.661 65.972 62.300 0.018 0.000 1.064 2592 V CB -0.654 31.175 31.823 0.010 0.000 0.670 2592 V HN -0.273 7.922 8.190 0.009 0.000 0.461 2593 E N 0.500 120.729 120.200 0.048 0.000 2.072 2593 E HA -0.313 4.045 4.350 0.013 0.000 0.190 2593 E C 2.147 178.786 176.600 0.066 0.000 0.982 2593 E CA 2.465 58.892 56.400 0.044 0.000 0.803 2593 E CB -0.382 29.346 29.700 0.047 0.000 0.755 2593 E HN -0.746 7.529 8.360 0.053 0.116 0.453 2594 W N 1.090 122.349 121.300 -0.069 0.000 2.363 2594 W HA -0.369 4.297 4.660 0.011 0.000 0.296 2594 W C 1.913 178.370 176.519 -0.103 0.000 1.212 2594 W CA 4.371 61.686 57.345 -0.050 0.000 1.260 2594 W CB 0.110 29.524 29.460 -0.077 0.000 1.131 2594 W HN 0.513 8.841 8.180 0.247 0.000 0.530 2595 L N -2.945 118.298 121.223 0.034 0.000 2.083 2595 L HA -0.373 3.692 4.340 -0.459 0.000 0.209 2595 L C 1.746 178.539 176.870 -0.130 0.000 1.083 2595 L CA 2.692 57.407 54.840 -0.208 0.000 0.752 2595 L CB -0.659 41.287 42.059 -0.188 0.000 0.899 2595 L HN -0.253 8.025 8.230 0.104 0.014 0.433 2596 K N -3.054 117.294 120.400 -0.087 0.000 2.217 2596 K HA -0.256 4.032 4.320 -0.054 0.000 0.202 2596 K C 1.495 178.002 176.600 -0.155 0.000 1.051 2596 K CA 2.460 58.697 56.287 -0.083 0.000 0.952 2596 K CB -0.380 32.088 32.500 -0.053 0.000 0.736 2596 K HN -0.899 7.203 8.250 -0.056 0.114 0.453 2597 L N -3.068 118.007 121.223 -0.246 0.000 2.341 2597 L HA -0.138 4.009 4.340 -0.322 0.000 0.214 2597 L C 0.451 176.929 176.870 -0.654 0.000 1.115 2597 L CA 1.783 56.374 54.840 -0.415 0.000 0.820 2597 L CB 0.419 42.203 42.059 -0.458 0.000 0.944 2597 L HN -0.600 7.383 8.230 -0.215 0.119 0.452 2598 H N -2.918 115.884 119.070 -0.448 0.000 2.541 2598 H HA 0.463 4.849 4.556 -0.284 0.000 0.246 2598 H C -1.453 173.828 175.328 -0.079 0.000 1.341 2598 H CA -2.577 53.244 56.048 -0.377 0.000 1.469 2598 H CB 1.354 30.664 29.762 -0.754 0.000 1.472 2598 H HN -0.381 7.544 8.280 -0.340 0.150 0.503 2599 P HA 0.108 4.644 4.420 0.192 0.000 0.237 2599 P C 0.119 177.517 177.300 0.163 0.000 1.178 2599 P CA 1.154 64.330 63.100 0.127 0.000 0.766 2599 P CB 0.549 32.272 31.700 0.039 0.000 0.876 2600 T N -4.464 110.187 114.554 0.162 0.000 3.186 2600 T HA 0.068 4.469 4.350 0.086 0.000 0.257 2600 T C -0.938 173.870 174.700 0.180 0.000 1.029 2600 T CA -1.240 60.938 62.100 0.130 0.000 0.916 2600 T CB 0.196 69.121 68.868 0.094 0.000 1.041 2600 T HN -0.210 8.040 8.240 0.149 0.080 0.562 2601 Y N 1.237 121.598 120.300 0.100 0.000 2.334 2601 Y HA 0.522 5.243 4.550 0.138 -0.088 0.325 2601 Y C -1.257 174.717 175.900 0.125 0.000 1.308 2601 Y CA -2.380 55.812 58.100 0.154 0.000 1.389 2601 Y CB 1.552 40.199 38.460 0.311 0.000 1.328 2601 Y HN -0.677 7.835 8.280 0.523 0.082 0.532 2602 T N 1.596 115.906 114.554 -0.406 0.000 2.956 2602 T HA 0.158 4.015 4.350 -0.822 0.000 0.312 2602 T C -2.055 172.480 174.700 -0.276 0.000 1.151 2602 T CA -0.537 61.255 62.100 -0.514 0.000 1.024 2602 T CB 2.790 71.540 68.868 -0.197 0.000 1.140 2602 T HN 0.978 9.231 8.240 0.021 0.000 0.473 2603 V N 4.987 124.762 119.914 -0.232 0.000 2.572 2603 V HA -0.209 3.972 4.120 0.101 0.000 0.291 2603 V C -0.305 175.779 176.094 -0.017 0.000 1.039 2603 V CA 0.843 63.139 62.300 -0.006 0.000 1.055 2603 V CB 0.216 32.059 31.823 0.033 0.000 0.969 2603 V HN 0.429 8.420 8.190 -0.330 0.000 0.482 2604 D N 9.835 130.238 120.400 0.005 0.000 2.120 2604 D HA -0.073 4.560 4.640 -0.011 0.000 0.202 2604 D C -0.476 175.821 176.300 -0.004 0.000 0.972 2604 D CA 2.356 56.353 54.000 -0.005 0.000 0.837 2604 D CB 0.980 41.776 40.800 -0.006 0.000 0.989 2604 D HN 0.274 8.550 8.370 0.018 0.106 0.469 2605 M N -1.104 118.499 119.600 0.005 0.000 2.018 2605 M HA 0.483 4.964 4.480 0.002 0.000 0.311 2605 M C -1.904 174.412 176.300 0.027 0.000 0.928 2605 M CA -4.219 51.087 55.300 0.010 0.000 0.911 2605 M CB 1.721 34.328 32.600 0.011 0.000 1.447 2605 M HN -0.703 7.592 8.290 0.008 0.000 0.407 2606 P HA 0.112 4.561 4.420 0.049 0.000 0.241 2606 P C -1.242 176.079 177.300 0.035 0.000 1.191 2606 P CA -0.013 63.105 63.100 0.030 0.000 0.771 2606 P CB 0.749 32.451 31.700 0.004 0.000 0.929 2607 S N -0.001 115.705 115.700 0.009 0.000 2.474 2607 S HA 0.161 4.550 4.470 -0.136 0.000 0.321 2607 S C -0.720 173.870 174.600 -0.017 0.000 1.080 2607 S CA -0.745 57.416 58.200 -0.064 0.000 1.106 2607 S CB 1.327 64.479 63.200 -0.079 0.000 0.984 2607 S HN -0.312 7.932 8.310 0.011 0.073 0.464 2608 Y N 4.435 124.735 120.300 0.001 0.000 2.362 2608 Y HA 0.115 4.661 4.550 -0.005 0.000 0.258 2608 Y C -0.453 175.451 175.900 0.008 0.000 1.048 2608 Y CA 0.407 58.507 58.100 0.001 0.000 1.070 2608 Y CB -0.471 37.988 38.460 -0.001 0.000 1.028 2608 Y HN 0.221 8.225 8.280 -0.460 0.000 0.475 2609 V N -0.330 119.567 119.914 -0.028 0.000 2.509 2609 V HA 0.340 4.434 4.120 -0.043 0.000 0.289 2609 V C -2.835 173.180 176.094 -0.132 0.000 1.026 2609 V CA -3.360 58.933 62.300 -0.012 0.000 0.872 2609 V CB 1.544 33.438 31.823 0.120 0.000 1.017 2609 V HN -0.790 7.236 8.190 -0.274 0.000 0.436 2610 P HA 0.091 4.418 4.420 -0.155 0.000 0.264 2610 P C -1.848 175.437 177.300 -0.024 0.000 1.229 2610 P CA 0.064 63.099 63.100 -0.108 0.000 0.780 2610 P CB -0.278 31.374 31.700 -0.080 0.000 0.808 2611 K N 3.498 123.907 120.400 0.015 0.000 2.466 2611 K HA 0.215 4.553 4.320 0.030 0.000 0.260 2611 K C -0.415 176.213 176.600 0.047 0.000 1.011 2611 K CA -1.575 54.739 56.287 0.045 0.000 0.871 2611 K CB 2.271 34.822 32.500 0.085 0.000 1.404 2611 K HN -0.182 8.078 8.250 0.017 0.000 0.450 2612 N N 0.976 119.700 118.700 0.041 0.000 1.938 2612 N HA -0.452 4.305 4.740 0.028 0.000 0.149 2612 N C -0.567 174.959 175.510 0.027 0.000 0.379 2612 N CA 2.571 55.642 53.050 0.036 0.000 1.362 2612 N CB -0.506 38.009 38.487 0.046 0.000 1.333 2612 N HN 0.563 8.965 8.380 0.037 0.000 0.412 2613 A N -1.790 121.048 122.820 0.030 0.000 2.635 2613 A HA 0.235 4.566 4.320 0.018 0.000 0.279 2613 A C 0.929 178.516 177.584 0.006 0.000 1.122 2613 A CA -0.158 51.891 52.037 0.020 0.000 0.965 2613 A CB 1.203 20.215 19.000 0.019 0.000 1.221 2613 A HN 0.088 8.262 8.150 0.040 0.000 0.566 2614 D N 0.092 120.506 120.400 0.023 0.000 2.317 2614 D HA -0.097 4.500 4.640 -0.071 0.000 0.211 2614 D C 0.482 176.782 176.300 0.000 0.000 0.966 2614 D CA 2.987 56.998 54.000 0.018 0.000 0.876 2614 D CB 0.579 41.472 40.800 0.156 0.000 0.927 2614 D HN 0.067 8.403 8.370 0.043 0.061 0.519 2615 V N -6.899 113.017 119.914 0.003 0.000 3.406 2615 V HA 0.008 4.130 4.120 0.004 0.000 0.263 2615 V C -0.895 175.183 176.094 -0.028 0.000 1.172 2615 V CA -0.289 62.006 62.300 -0.008 0.000 1.140 2615 V CB -0.319 31.495 31.823 -0.015 0.000 0.784 2615 V HN -0.716 7.415 8.190 0.009 0.064 0.467 2616 L N 0.704 121.919 121.223 -0.013 0.000 2.275 2616 L HA 0.119 4.399 4.340 -0.100 0.000 0.288 2616 L C -0.527 176.402 176.870 0.098 0.000 1.046 2616 L CA -0.224 54.614 54.840 -0.005 0.000 0.805 2616 L CB -0.064 42.043 42.059 0.080 0.000 1.193 2616 L HN -0.705 7.351 8.230 -0.004 0.172 0.426 2617 F N 3.607 123.504 119.950 -0.087 0.000 2.183 2617 F HA -0.436 4.055 4.527 -0.060 0.000 0.318 2617 F C -0.882 174.837 175.800 -0.134 0.000 0.129 2617 F CA 1.055 58.996 58.000 -0.098 0.000 0.912 2617 F CB -0.424 38.508 39.000 -0.113 0.000 4.134 2617 F HN 0.114 8.213 8.300 -0.334 0.000 0.137 2618 S N -1.134 114.637 115.700 0.119 0.000 3.082 2618 S HA 0.109 4.506 4.470 -0.121 0.000 0.253 2618 S C -1.305 173.296 174.600 0.001 0.000 0.961 2618 S CA 0.091 58.314 58.200 0.038 0.000 1.129 2618 S CB 0.866 64.181 63.200 0.191 0.000 1.083 2618 S HN -0.032 8.424 8.310 0.243 0.000 0.605 2619 S N 4.037 119.668 115.700 -0.116 0.000 2.681 2619 S HA 0.068 4.564 4.470 0.045 0.000 0.313 2619 S C -0.402 174.086 174.600 -0.187 0.000 1.137 2619 S CA -0.333 57.817 58.200 -0.083 0.000 1.045 2619 S CB -0.490 62.636 63.200 -0.124 0.000 1.208 2619 S HN -0.087 8.165 8.310 -0.097 0.000 0.523 2620 F N 8.773 128.746 119.950 0.039 0.000 2.567 2620 F HA 0.121 4.673 4.527 0.041 0.000 0.352 2620 F C 0.413 176.227 175.800 0.023 0.000 1.229 2620 F CA -0.165 57.859 58.000 0.039 0.000 1.228 2620 F CB -1.038 37.994 39.000 0.054 0.000 1.568 2620 F HN 0.362 8.864 8.300 0.338 0.000 0.634 2621 Q N 4.706 124.559 119.800 0.088 0.000 2.123 2621 Q HA -0.088 4.292 4.340 0.066 0.000 0.196 2621 Q C -0.401 175.644 176.000 0.075 0.000 0.958 2621 Q CA 1.069 56.906 55.803 0.057 0.000 0.841 2621 Q CB 0.926 29.661 28.738 -0.005 0.000 0.915 2621 Q HN 0.181 8.415 8.270 0.002 0.037 0.455 2622 K N 0.000 120.447 120.400 0.079 0.000 0.000 2622 K HA 0.000 4.368 4.320 0.080 0.000 0.000 2622 K CA 0.000 56.340 56.287 0.087 0.000 0.000 2622 K CB 0.000 32.529 32.500 0.048 0.000 0.000 2622 K HN 0.000 8.283 8.250 0.055 0.000 0.000