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 1cxo_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKcNQLIPPF WKTcPKGKNL cYKMTMRAAP MVPVKRGcID VcPKSSLLIK DATA SEQUENCE YMccNTDKcN 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 L HA 0.000 4.355 4.340 0.025 0.000 0.249 1 L C 0.000 176.912 176.870 0.071 0.000 1.165 1 L CA 0.000 54.863 54.840 0.039 0.000 0.813 1 L CB 0.000 42.080 42.059 0.035 0.000 0.961 2 K N 2.072 122.517 120.400 0.075 0.000 2.509 2 K HA 0.644 5.140 4.320 0.158 -0.082 0.266 2 K C -2.352 174.318 176.600 0.116 0.000 0.987 2 K CA -1.658 54.722 56.287 0.155 0.000 0.868 2 K CB 3.306 35.965 32.500 0.265 0.000 1.421 2 K HN 0.071 8.608 8.250 0.042 -0.262 0.444 3 c N -1.751 116.934 118.600 0.142 0.000 2.985 3 c HA 0.368 4.972 4.570 0.055 0.000 0.332 3 c C -1.373 172.742 174.090 0.041 0.000 1.164 3 c CA -0.104 56.260 56.329 0.058 0.000 1.347 3 c CB 3.844 46.343 42.510 -0.018 0.000 1.764 3 c HN 0.534 8.877 8.230 0.189 0.000 0.489 4 N N 1.766 120.477 118.700 0.019 0.000 2.495 4 N HA 0.331 5.238 4.740 -0.048 -0.196 0.280 4 N C -0.540 174.670 175.510 -0.500 0.000 1.168 4 N CA -0.632 52.373 53.050 -0.076 0.000 0.978 4 N CB 1.766 40.408 38.487 0.258 0.000 1.191 4 N HN 0.222 8.622 8.380 0.034 0.000 0.497 5 Q N -1.682 117.225 119.800 -1.488 0.000 3.035 5 Q HA 0.125 4.107 4.340 -0.597 0.000 0.252 5 Q C 0.888 176.620 176.000 -0.447 0.000 1.158 5 Q CA -0.017 55.148 55.803 -1.062 0.000 0.345 5 Q CB 0.445 28.600 28.738 -0.971 0.000 5.642 5 Q HN -0.297 6.315 8.270 -2.763 0.000 0.331 6 L N -0.798 120.405 121.223 -0.033 0.000 1.909 6 L HA -0.228 4.204 4.340 0.153 0.000 0.216 6 L C 1.193 178.395 176.870 0.554 0.000 1.097 6 L CA 3.066 58.118 54.840 0.352 0.000 0.777 6 L CB -0.120 42.106 42.059 0.279 0.000 0.887 6 L HN 0.100 8.225 8.230 -0.176 0.000 0.432 7 I N -8.779 112.003 120.570 0.353 0.000 4.033 7 I HA 0.258 4.294 4.170 -0.223 0.000 0.296 7 I C -1.222 174.485 176.117 -0.683 0.000 1.210 7 I CA -0.252 60.970 61.300 -0.131 0.000 1.341 7 I CB -2.562 35.402 38.000 -0.059 0.000 1.369 7 I HN -0.386 8.087 8.210 0.439 0.000 0.453 8 P HA 0.173 4.325 4.420 -0.447 0.000 0.288 8 P C -1.244 175.493 177.300 -0.938 0.000 1.291 8 P CA -0.932 61.685 63.100 -0.805 0.000 0.766 8 P CB -0.971 30.410 31.700 -0.531 0.000 1.242 9 P HA -0.080 4.375 4.420 0.059 0.000 0.230 9 P C -0.685 176.870 177.300 0.425 0.000 1.158 9 P CA 0.446 63.566 63.100 0.033 0.000 0.769 9 P CB -0.024 31.731 31.700 0.092 0.000 0.807 10 F N -2.083 117.923 119.950 0.093 0.000 1.966 10 F HA -0.210 4.292 4.527 -0.041 0.000 0.254 10 F C -1.314 174.522 175.800 0.060 0.000 1.143 10 F CA -1.861 56.154 58.000 0.026 0.000 0.642 10 F CB -2.991 36.003 39.000 -0.011 0.000 0.689 10 F HN -0.324 7.831 8.300 -0.125 0.070 0.469 11 W N -0.671 120.744 121.300 0.192 0.000 2.655 11 W HA 0.615 5.406 4.660 -0.064 -0.170 0.358 11 W C -1.634 174.885 176.519 -0.000 0.000 1.100 11 W CA -2.450 54.917 57.345 0.035 0.000 1.195 11 W CB 3.221 32.714 29.460 0.055 0.000 1.403 11 W HN -0.819 7.449 8.180 0.147 0.000 0.589 12 K N -2.847 117.561 120.400 0.015 0.000 2.575 12 K HA 0.286 4.101 4.320 -0.841 0.000 0.279 12 K C -1.811 174.862 176.600 0.122 0.000 0.969 12 K CA -1.292 54.834 56.287 -0.268 0.000 0.868 12 K CB 2.514 34.868 32.500 -0.244 0.000 1.457 12 K HN -0.076 8.363 8.250 0.316 0.000 0.426 13 T N 3.925 118.531 114.554 0.088 0.000 2.780 13 T HA 0.115 4.726 4.350 0.230 -0.123 0.294 13 T C 0.101 174.839 174.700 0.063 0.000 0.949 13 T CA 0.647 62.843 62.100 0.161 0.000 1.074 13 T CB -0.095 68.872 68.868 0.165 0.000 0.910 13 T HN 0.171 8.366 8.240 -0.074 0.000 0.501 14 c N 8.358 126.996 118.600 0.063 0.000 2.463 14 c HA 0.244 4.824 4.570 0.017 0.000 0.380 14 c C -0.874 173.235 174.090 0.031 0.000 1.264 14 c CA -2.336 54.013 56.329 0.033 0.000 2.161 14 c CB -0.481 42.050 42.510 0.034 0.000 2.515 14 c HN 0.162 8.443 8.230 0.084 0.000 0.565 15 P HA 0.118 4.549 4.420 0.019 0.000 0.274 15 P C -1.638 175.673 177.300 0.019 0.000 1.237 15 P CA -0.904 62.207 63.100 0.018 0.000 0.793 15 P CB 0.914 32.621 31.700 0.011 0.000 0.977 16 K N 0.654 121.064 120.400 0.017 0.000 2.527 16 K HA -0.317 4.186 4.320 0.018 -0.172 0.278 16 K C 1.253 177.862 176.600 0.014 0.000 0.981 16 K CA 2.135 58.431 56.287 0.016 0.000 1.009 16 K CB 0.231 32.739 32.500 0.013 0.000 0.895 16 K HN 0.025 8.285 8.250 0.016 0.000 0.493 17 G N 5.845 114.654 108.800 0.015 0.000 2.812 17 G HA2 -0.366 3.602 3.960 0.013 0.000 0.219 17 G HA3 -0.366 3.601 3.960 0.012 0.000 0.219 17 G C 0.012 174.923 174.900 0.018 0.000 1.275 17 G CA 1.225 46.334 45.100 0.014 0.000 0.769 17 G HN 0.429 8.728 8.290 0.016 0.000 0.527 18 K N 1.770 122.182 120.400 0.020 0.000 3.226 18 K HA 0.165 4.660 4.320 0.028 -0.158 0.268 18 K C -0.590 176.029 176.600 0.032 0.000 1.217 18 K CA -1.520 54.783 56.287 0.027 0.000 1.242 18 K CB -1.674 30.841 32.500 0.027 0.000 1.389 18 K HN -0.410 7.763 8.250 0.018 0.087 0.406 19 N N -1.431 117.287 118.700 0.029 0.000 2.434 19 N HA -0.095 4.664 4.740 0.031 0.000 0.196 19 N C -0.975 174.556 175.510 0.034 0.000 1.183 19 N CA 0.056 53.124 53.050 0.030 0.000 0.849 19 N CB 0.337 38.838 38.487 0.024 0.000 0.992 19 N HN -0.389 7.889 8.380 0.025 0.116 0.460 20 L N -2.690 118.559 121.223 0.042 0.000 2.286 20 L HA 0.377 4.804 4.340 0.046 -0.060 0.265 20 L C -0.887 176.028 176.870 0.075 0.000 1.012 20 L CA -1.532 53.340 54.840 0.053 0.000 0.818 20 L CB 2.686 44.777 42.059 0.054 0.000 1.337 20 L HN -0.597 7.534 8.230 0.043 0.124 0.438 21 c N -3.303 115.352 118.600 0.091 0.000 3.340 21 c HA 0.705 5.551 4.570 0.166 -0.176 0.333 21 c C -1.698 172.506 174.090 0.190 0.000 1.464 21 c CA -0.886 55.508 56.329 0.109 0.000 1.337 21 c CB 4.139 46.650 42.510 0.000 0.000 1.740 21 c HN 0.408 8.687 8.230 0.082 0.000 0.450 22 Y N -4.805 115.478 120.300 -0.030 0.000 2.764 22 Y HA 0.698 5.395 4.550 -0.003 -0.149 0.331 22 Y C -2.798 173.078 175.900 -0.041 0.000 1.280 22 Y CA -2.120 55.967 58.100 -0.023 0.000 1.065 22 Y CB 2.740 41.185 38.460 -0.024 0.000 1.319 22 Y HN 0.718 8.851 8.280 -0.245 0.000 0.453 23 K N 1.055 121.464 120.400 0.017 0.000 2.729 23 K HA 0.351 4.681 4.320 -0.279 -0.178 0.269 23 K C -1.245 175.446 176.600 0.151 0.000 1.065 23 K CA -0.118 56.128 56.287 -0.067 0.000 1.000 23 K CB 2.983 35.443 32.500 -0.067 0.000 1.283 23 K HN 0.011 8.431 8.250 0.284 0.000 0.491 24 M N 8.850 128.569 119.600 0.199 0.000 2.105 24 M HA 0.309 5.070 4.480 0.246 -0.134 0.350 24 M C -0.558 175.821 176.300 0.132 0.000 1.308 24 M CA 0.253 55.658 55.300 0.175 0.000 1.108 24 M CB 0.639 33.244 32.600 0.010 0.000 1.622 24 M HN 0.422 8.721 8.290 0.199 0.110 0.468 25 T N 0.722 115.366 114.554 0.149 0.000 2.929 25 T HA 0.493 4.996 4.350 0.085 -0.102 0.284 25 T C -0.899 173.869 174.700 0.112 0.000 1.014 25 T CA -2.545 59.618 62.100 0.105 0.000 1.051 25 T CB 1.980 70.899 68.868 0.086 0.000 1.028 25 T HN 0.635 8.986 8.240 0.185 0.000 0.485 26 M N 1.890 121.540 119.600 0.083 0.000 2.146 26 M HA 0.057 4.591 4.480 0.090 0.000 0.357 26 M C 0.326 176.659 176.300 0.055 0.000 1.261 26 M CA 0.586 55.929 55.300 0.073 0.000 1.106 26 M CB 0.735 33.370 32.600 0.057 0.000 1.612 26 M HN 0.486 8.740 8.290 0.069 0.078 0.470 27 R N 5.599 126.129 120.500 0.050 0.000 2.236 27 R HA -0.053 4.342 4.340 0.032 -0.035 0.208 27 R C 0.949 177.264 176.300 0.025 0.000 1.036 27 R CA 1.993 58.111 56.100 0.031 0.000 1.001 27 R CB 0.142 30.454 30.300 0.019 0.000 0.896 27 R HN 0.244 8.464 8.270 0.057 0.085 0.464 28 A N -1.362 121.474 122.820 0.028 0.000 1.883 28 A HA -0.159 4.172 4.320 0.017 0.000 0.217 28 A C -0.314 177.283 177.584 0.021 0.000 1.186 28 A CA 2.038 54.088 52.037 0.022 0.000 0.624 28 A CB -0.310 18.705 19.000 0.024 0.000 0.822 28 A HN -0.616 7.508 8.150 0.035 0.047 0.444 29 A N -2.282 120.553 122.820 0.025 0.000 2.274 29 A HA 0.417 4.748 4.320 0.019 0.000 0.297 29 A C -1.721 175.877 177.584 0.024 0.000 1.191 29 A CA -2.102 49.949 52.037 0.023 0.000 0.889 29 A CB -0.163 18.852 19.000 0.025 0.000 1.294 29 A HN -0.407 7.762 8.150 0.030 -0.002 0.506 30 P HA -0.194 4.238 4.420 0.020 0.000 0.211 30 P C -0.816 176.501 177.300 0.029 0.000 1.179 30 P CA 2.170 65.283 63.100 0.022 0.000 0.910 30 P CB 0.571 32.283 31.700 0.020 0.000 0.785 31 M N -5.148 114.471 119.600 0.033 0.000 3.818 31 M HA 0.078 4.699 4.480 0.048 -0.113 0.444 31 M C -1.474 174.852 176.300 0.043 0.000 1.948 31 M CA -0.433 54.892 55.300 0.042 0.000 0.529 31 M CB 1.726 34.350 32.600 0.041 0.000 1.861 31 M HN -0.489 7.819 8.290 0.030 0.000 0.502 32 V N 5.479 125.419 119.914 0.043 0.000 2.405 32 V HA 0.226 4.369 4.120 0.037 0.000 0.264 32 V C -1.170 174.954 176.094 0.049 0.000 1.048 32 V CA -1.899 60.425 62.300 0.041 0.000 0.966 32 V CB 0.157 32.002 31.823 0.036 0.000 1.015 32 V HN -0.234 7.982 8.190 0.043 0.000 0.477 33 P HA 0.005 4.607 4.420 0.056 -0.149 0.271 33 P C -1.322 176.004 177.300 0.043 0.000 1.216 33 P CA 0.183 63.312 63.100 0.048 0.000 0.771 33 P CB 0.528 32.256 31.700 0.046 0.000 0.864 34 V N -3.241 116.698 119.914 0.041 0.000 3.193 34 V HA 0.307 4.447 4.120 0.033 0.000 0.237 34 V C -0.172 175.935 176.094 0.022 0.000 1.447 34 V CA 0.147 62.467 62.300 0.034 0.000 1.227 34 V CB 1.792 33.639 31.823 0.039 0.000 1.040 34 V HN 0.500 8.718 8.190 0.046 0.000 0.458 35 K N 0.898 121.312 120.400 0.023 0.000 2.281 35 K HA 0.292 4.611 4.320 -0.001 0.000 0.242 35 K C -1.922 174.636 176.600 -0.069 0.000 0.971 35 K CA -0.874 55.425 56.287 0.019 0.000 0.834 35 K CB 2.396 34.941 32.500 0.074 0.000 1.181 35 K HN -0.655 7.618 8.250 0.038 0.000 0.435 36 R N -2.669 117.688 120.500 -0.237 0.000 2.728 36 R HA 0.238 3.847 4.340 -1.422 -0.122 0.259 36 R C -1.448 174.345 176.300 -0.846 0.000 1.057 36 R CA -1.070 54.554 56.100 -0.793 0.000 0.908 36 R CB 2.250 32.268 30.300 -0.469 0.000 1.259 36 R HN 0.283 8.485 8.270 -0.114 0.000 0.472 37 G N -0.093 107.930 108.800 -1.296 0.000 2.342 37 G HA2 0.157 3.926 3.960 -0.319 0.000 0.297 37 G HA3 0.157 4.057 3.960 -0.100 0.000 0.297 37 G C -2.800 172.011 174.900 -0.148 0.000 1.313 37 G CA 0.093 44.945 45.100 -0.414 0.000 0.830 37 G HN -0.186 6.894 8.290 -2.017 0.000 0.506 38 c N 1.091 119.703 118.600 0.020 0.000 2.325 38 c HA 0.432 5.130 4.570 0.056 -0.094 0.347 38 c C 0.398 174.571 174.090 0.138 0.000 1.263 38 c CA -0.215 56.154 56.329 0.066 0.000 1.806 38 c CB -1.932 40.592 42.510 0.022 0.000 2.405 38 c HN 0.329 8.561 8.230 0.003 0.000 0.537 39 I N 0.664 121.327 120.570 0.155 0.000 3.660 39 I HA 0.451 4.659 4.170 0.064 0.000 0.287 39 I C -1.756 174.395 176.117 0.056 0.000 1.142 39 I CA -2.137 59.219 61.300 0.094 0.000 1.121 39 I CB 2.831 40.872 38.000 0.068 0.000 1.373 39 I HN 0.273 8.472 8.210 0.158 0.106 0.473 40 D N -1.137 119.281 120.400 0.029 0.000 3.234 40 D HA 0.130 4.786 4.640 0.027 0.000 0.281 40 D C -0.287 176.026 176.300 0.021 0.000 1.405 40 D CA 1.154 55.166 54.000 0.021 0.000 1.115 40 D CB 2.093 42.898 40.800 0.009 0.000 1.198 40 D HN 0.043 8.420 8.370 0.012 0.000 0.388 41 V N -0.552 119.366 119.914 0.006 0.000 3.087 41 V HA 0.095 4.230 4.120 0.025 0.000 0.306 41 V C -1.942 174.145 176.094 -0.011 0.000 1.187 41 V CA -1.489 60.817 62.300 0.009 0.000 0.999 41 V CB 3.244 35.072 31.823 0.010 0.000 1.049 41 V HN -0.498 7.687 8.190 -0.007 0.000 0.431 42 c N 7.716 126.323 118.600 0.011 0.000 2.409 42 c HA 0.004 4.562 4.570 -0.020 0.000 0.399 42 c C -1.068 173.057 174.090 0.059 0.000 1.505 42 c CA -0.809 55.539 56.329 0.033 0.000 1.435 42 c CB -2.170 40.390 42.510 0.082 0.000 2.462 42 c HN 0.270 8.518 8.230 0.030 0.000 0.619 43 P HA -0.058 4.385 4.420 0.038 0.000 0.278 43 P C -1.342 176.059 177.300 0.168 0.000 1.270 43 P CA -0.864 62.301 63.100 0.107 0.000 0.800 43 P CB 0.954 32.690 31.700 0.060 0.000 1.142 44 K N 0.657 121.119 120.400 0.102 0.000 2.315 44 K HA -0.241 4.035 4.320 -0.073 0.000 0.281 44 K C -0.583 175.848 176.600 -0.281 0.000 1.086 44 K CA 0.255 56.520 56.287 -0.037 0.000 1.042 44 K CB -1.193 31.299 32.500 -0.013 0.000 0.949 44 K HN 0.114 8.423 8.250 0.097 0.000 0.450 45 S N 5.585 120.924 115.700 -0.602 0.000 2.562 45 S HA -0.162 2.533 4.470 -2.959 0.000 0.281 45 S C -0.276 173.971 174.600 -0.589 0.000 1.333 45 S CA 0.837 58.286 58.200 -1.252 0.000 1.052 45 S CB 0.711 63.450 63.200 -0.767 0.000 0.884 45 S HN -0.053 8.041 8.310 -0.360 0.000 0.506 46 S N 3.699 119.109 115.700 -0.483 0.000 2.693 46 S HA 0.197 4.577 4.470 -0.149 0.000 0.276 46 S C 0.823 175.347 174.600 -0.128 0.000 1.192 46 S CA -0.931 57.162 58.200 -0.179 0.000 0.994 46 S CB 1.773 64.939 63.200 -0.056 0.000 1.012 46 S HN -0.068 7.855 8.310 -0.645 0.000 0.550 47 L N 0.750 121.929 121.223 -0.073 0.000 2.191 47 L HA -0.122 4.183 4.340 -0.059 0.000 0.212 47 L C 0.712 177.564 176.870 -0.030 0.000 1.103 47 L CA 2.480 57.290 54.840 -0.049 0.000 0.769 47 L CB 0.024 42.063 42.059 -0.032 0.000 0.908 47 L HN 0.432 8.626 8.230 -0.060 0.000 0.438 48 L N -4.112 117.101 121.223 -0.017 0.000 2.616 48 L HA 0.184 4.526 4.340 0.004 0.000 0.229 48 L C -1.318 175.567 176.870 0.025 0.000 1.110 48 L CA 0.467 55.310 54.840 0.006 0.000 0.884 48 L CB 0.842 42.909 42.059 0.014 0.000 1.115 48 L HN -0.410 7.776 8.230 -0.019 0.032 0.481 49 I N -2.269 118.312 120.570 0.020 0.000 2.534 49 I HA 0.124 4.432 4.170 0.091 -0.083 0.288 49 I C -2.597 173.536 176.117 0.027 0.000 1.077 49 I CA -1.007 60.345 61.300 0.087 0.000 1.051 49 I CB 3.881 42.009 38.000 0.213 0.000 1.234 49 I HN -0.511 7.509 8.210 -0.022 0.177 0.425 50 K N 5.721 126.179 120.400 0.097 0.000 2.240 50 K HA 0.382 4.662 4.320 -0.067 0.000 0.271 50 K C -1.936 174.842 176.600 0.296 0.000 1.018 50 K CA -1.668 54.663 56.287 0.074 0.000 0.874 50 K CB 2.489 35.024 32.500 0.058 0.000 1.098 50 K HN 0.175 8.497 8.250 0.119 0.000 0.458 51 Y N 4.288 124.605 120.300 0.029 0.000 2.425 51 Y HA 0.150 4.753 4.550 0.087 0.000 0.347 51 Y C 0.000 175.941 175.900 0.067 0.000 0.976 51 Y CA -3.055 55.074 58.100 0.049 0.000 1.190 51 Y CB -0.453 38.000 38.460 -0.012 0.000 1.136 51 Y HN 0.472 8.748 8.280 -0.007 0.000 0.517 52 M N 5.366 125.116 119.600 0.249 0.000 2.664 52 M HA 0.083 4.643 4.480 0.134 0.000 0.332 52 M C -0.836 175.571 176.300 0.177 0.000 1.354 52 M CA -0.356 55.042 55.300 0.164 0.000 1.399 52 M CB -1.156 31.515 32.600 0.118 0.000 1.224 52 M HN 0.005 8.358 8.290 0.259 0.092 0.479 53 c N 3.438 122.137 118.600 0.164 0.000 2.382 53 c HA 0.640 5.489 4.570 0.215 -0.150 0.363 53 c C 0.601 174.751 174.090 0.099 0.000 1.213 53 c CA -0.536 55.888 56.329 0.157 0.000 2.363 53 c CB 1.238 43.827 42.510 0.132 0.000 2.397 53 c HN 0.098 8.415 8.230 0.145 0.000 0.573 54 c N -0.370 118.283 118.600 0.088 0.000 3.272 54 c HA 0.500 5.100 4.570 0.050 0.000 0.363 54 c C -1.732 172.388 174.090 0.049 0.000 1.514 54 c CA -0.977 55.386 56.329 0.057 0.000 1.185 54 c CB 1.857 44.395 42.510 0.047 0.000 1.716 54 c HN 0.738 9.033 8.230 0.108 0.000 0.440 55 N N -2.012 116.709 118.700 0.035 0.000 2.317 55 N HA 0.050 4.811 4.740 0.035 0.000 0.199 55 N C -1.089 174.435 175.510 0.023 0.000 1.145 55 N CA 0.482 53.550 53.050 0.030 0.000 0.882 55 N CB 0.732 39.234 38.487 0.024 0.000 1.113 55 N HN 0.215 8.614 8.380 0.031 0.000 0.486 56 T N -1.468 113.097 114.554 0.019 0.000 2.909 56 T HA 0.015 4.371 4.350 0.010 0.000 0.289 56 T C -0.161 174.545 174.700 0.010 0.000 1.005 56 T CA -1.256 60.852 62.100 0.012 0.000 1.084 56 T CB 0.813 69.686 68.868 0.008 0.000 0.975 56 T HN -0.696 7.556 8.240 0.021 0.000 0.509 57 D N 3.124 123.527 120.400 0.005 0.000 2.390 57 D HA -0.202 4.581 4.640 0.013 -0.136 0.236 57 D C 1.223 177.523 176.300 -0.000 0.000 1.189 57 D CA 1.268 55.269 54.000 0.002 0.000 0.887 57 D CB 0.159 40.951 40.800 -0.014 0.000 1.198 57 D HN 0.062 8.433 8.370 0.002 0.000 0.444 58 K N -4.529 115.875 120.400 0.006 0.000 3.495 58 K HA -0.495 3.844 4.320 0.031 0.000 0.288 58 K C -0.247 176.362 176.600 0.016 0.000 0.908 58 K CA 2.714 59.010 56.287 0.015 0.000 1.231 58 K CB -1.821 30.681 32.500 0.004 0.000 1.399 58 K HN 0.470 8.729 8.250 0.013 0.000 0.465 59 c N -3.348 115.258 118.600 0.010 0.000 2.409 59 c HA -0.141 4.439 4.570 0.017 0.000 0.305 59 c C -0.655 173.440 174.090 0.008 0.000 1.488 59 c CA 0.049 56.386 56.329 0.013 0.000 1.765 59 c CB -1.686 40.834 42.510 0.017 0.000 1.649 59 c HN -0.396 7.655 8.230 0.008 0.183 0.581 60 N N 0.000 118.692 118.700 -0.013 0.000 1.763 60 N HA 0.000 4.729 4.740 -0.019 0.000 0.220 60 N CA 0.000 53.022 53.050 -0.047 0.000 0.885 60 N CB 0.000 38.437 38.487 -0.083 0.000 1.341 60 N HN 0.000 8.272 8.380 -0.013 0.100 0.667