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 2ccx_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKcNQLIPPF WKTcPKGKNL cYKMTMRAAP MVPVKRGcID VcPKSSLLIK DATA SEQUENCE YMccNTNKcN 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 4.337 4.340 -0.006 0.000 0.249 1 L C 0.000 176.882 176.870 0.020 0.000 1.165 1 L CA 0.000 54.844 54.840 0.007 0.000 0.813 1 L CB 0.000 42.071 42.059 0.020 0.000 0.961 2 K N 1.782 122.191 120.400 0.016 0.000 2.469 2 K HA 0.465 4.845 4.320 0.099 0.000 0.254 2 K C -1.391 175.249 176.600 0.068 0.000 0.939 2 K CA -1.333 54.989 56.287 0.059 0.000 0.812 2 K CB 3.955 36.458 32.500 0.005 0.000 1.301 2 K HN -0.105 8.146 8.250 0.002 0.000 0.433 3 c N -0.549 118.118 118.600 0.112 0.000 2.564 3 c HA 0.407 5.007 4.570 0.050 0.000 0.381 3 c C -0.717 173.452 174.090 0.132 0.000 1.297 3 c CA -1.011 55.366 56.329 0.079 0.000 1.846 3 c CB 2.989 45.518 42.510 0.033 0.000 2.198 3 c HN 1.005 9.221 8.230 0.157 0.108 0.507 4 N N 0.193 118.937 118.700 0.074 0.000 2.445 4 N HA 0.204 5.044 4.740 0.166 0.000 0.264 4 N C -1.253 174.286 175.510 0.048 0.000 1.227 4 N CA 0.556 53.657 53.050 0.085 0.000 0.963 4 N CB 0.840 39.343 38.487 0.027 0.000 1.188 4 N HN 0.397 9.216 8.380 0.022 -0.426 0.491 5 Q N -0.294 119.530 119.800 0.039 0.000 2.199 5 Q HA 0.057 4.389 4.340 -0.013 0.000 0.205 5 Q C -0.470 175.493 176.000 -0.062 0.000 1.001 5 Q CA -1.204 54.590 55.803 -0.016 0.000 1.019 5 Q CB 1.494 30.224 28.738 -0.013 0.000 1.132 5 Q HN 0.332 8.635 8.270 0.055 0.000 0.530 6 L N 0.797 121.971 121.223 -0.081 0.000 1.890 6 L HA -0.287 4.012 4.340 -0.069 0.000 0.219 6 L C 2.434 179.236 176.870 -0.113 0.000 1.104 6 L CA 2.347 57.137 54.840 -0.084 0.000 0.792 6 L CB -0.049 41.971 42.059 -0.066 0.000 0.887 6 L HN 0.200 8.390 8.230 -0.067 0.000 0.432 7 I N -3.035 117.444 120.570 -0.152 0.000 2.296 7 I HA -0.029 4.067 4.170 -0.123 0.000 0.242 7 I C -0.591 175.373 176.117 -0.254 0.000 1.087 7 I CA 1.780 62.979 61.300 -0.168 0.000 1.393 7 I CB -2.035 35.880 38.000 -0.141 0.000 1.093 7 I HN -0.235 7.880 8.210 -0.159 0.000 0.421 8 P HA 0.319 4.456 4.420 -0.472 0.000 0.278 8 P C -2.057 174.930 177.300 -0.521 0.000 1.238 8 P CA -2.215 60.453 63.100 -0.720 0.000 0.794 8 P CB -1.023 29.614 31.700 -1.771 0.000 0.955 9 P HA 0.135 4.589 4.420 0.056 0.000 0.231 9 P C -1.645 175.715 177.300 0.100 0.000 1.756 9 P CA -0.066 63.035 63.100 0.001 0.000 0.990 9 P CB -1.636 30.120 31.700 0.094 0.000 1.973 10 F N 0.090 119.936 119.950 -0.173 0.000 2.619 10 F HA 0.027 4.172 4.527 -0.637 0.000 0.293 10 F C 0.065 175.246 175.800 -1.032 0.000 1.119 10 F CA -0.607 57.075 58.000 -0.532 0.000 1.445 10 F CB 0.366 39.147 39.000 -0.365 0.000 1.119 10 F HN 0.088 8.182 8.300 -0.207 0.082 0.573 11 W N -3.635 117.756 121.300 0.150 0.000 2.637 11 W HA -0.509 4.200 4.660 0.039 -0.026 0.195 11 W C -1.537 175.033 176.519 0.084 0.000 0.648 11 W CA 0.229 57.620 57.345 0.077 0.000 0.635 11 W CB -1.657 27.833 29.460 0.051 0.000 1.261 11 W HN -0.825 7.377 8.180 0.098 0.037 0.367 12 K N 1.054 121.649 120.400 0.324 0.000 2.616 12 K HA 0.289 4.663 4.320 0.089 0.000 0.255 12 K C -1.237 175.513 176.600 0.251 0.000 0.995 12 K CA -0.416 55.981 56.287 0.182 0.000 0.860 12 K CB 3.438 35.989 32.500 0.085 0.000 1.264 12 K HN 0.471 8.887 8.250 0.427 0.090 0.451 13 T N 6.187 120.901 114.554 0.267 0.000 2.930 13 T HA -0.104 4.386 4.350 0.232 0.000 0.306 13 T C 0.357 175.135 174.700 0.129 0.000 1.045 13 T CA 1.741 63.974 62.100 0.222 0.000 1.134 13 T CB 0.246 69.253 68.868 0.231 0.000 0.961 13 T HN 0.181 8.557 8.240 0.227 0.000 0.545 14 c N 7.748 126.409 118.600 0.101 0.000 2.435 14 c HA 0.134 4.752 4.570 0.080 0.000 0.375 14 c C -1.364 172.764 174.090 0.064 0.000 1.281 14 c CA -2.075 54.300 56.329 0.077 0.000 1.963 14 c CB -1.383 41.166 42.510 0.065 0.000 2.490 14 c HN 0.031 8.320 8.230 0.099 0.000 0.557 15 P HA 0.071 4.517 4.420 0.044 0.000 0.274 15 P C -1.630 175.692 177.300 0.037 0.000 1.237 15 P CA -1.013 62.114 63.100 0.045 0.000 0.793 15 P CB 0.898 32.623 31.700 0.041 0.000 0.977 16 K N 0.453 120.871 120.400 0.030 0.000 2.401 16 K HA -0.301 4.167 4.320 0.025 -0.133 0.278 16 K C 1.221 177.834 176.600 0.022 0.000 1.018 16 K CA 0.758 57.059 56.287 0.024 0.000 0.981 16 K CB -0.078 32.434 32.500 0.019 0.000 0.933 16 K HN -0.011 8.256 8.250 0.029 0.000 0.477 17 G N 4.996 113.807 108.800 0.019 0.000 2.143 17 G HA2 -0.428 3.541 3.960 0.014 0.000 0.248 17 G HA3 -0.428 3.541 3.960 0.014 0.000 0.248 17 G C -1.103 173.809 174.900 0.020 0.000 0.991 17 G CA 0.327 45.437 45.100 0.016 0.000 0.689 17 G HN 0.457 8.889 8.290 0.020 -0.131 0.522 18 K N -1.036 119.380 120.400 0.028 0.000 3.350 18 K HA 0.251 4.590 4.320 0.031 0.000 0.167 18 K C -2.609 174.019 176.600 0.047 0.000 1.058 18 K CA -0.323 55.986 56.287 0.036 0.000 0.783 18 K CB 0.475 33.000 32.500 0.042 0.000 0.872 18 K HN -0.599 7.627 8.250 0.030 0.042 0.561 19 N N -0.679 118.045 118.700 0.039 0.000 2.538 19 N HA 0.151 4.919 4.740 0.046 0.000 0.291 19 N C -0.779 174.757 175.510 0.044 0.000 1.323 19 N CA -0.284 52.790 53.050 0.040 0.000 0.934 19 N CB 0.086 38.590 38.487 0.029 0.000 1.255 19 N HN -0.052 8.347 8.380 0.030 0.000 0.509 20 L N -0.917 120.341 121.223 0.059 0.000 2.387 20 L HA 0.357 4.831 4.340 0.056 -0.100 0.266 20 L C -1.155 175.770 176.870 0.091 0.000 1.059 20 L CA -1.084 53.800 54.840 0.072 0.000 0.801 20 L CB 2.982 45.090 42.059 0.081 0.000 1.223 20 L HN -0.572 7.621 8.230 0.067 0.077 0.456 21 c N -1.926 116.724 118.600 0.084 0.000 2.345 21 c HA 0.583 5.342 4.570 0.058 -0.154 0.323 21 c C -0.612 173.546 174.090 0.115 0.000 1.276 21 c CA -0.812 55.556 56.329 0.064 0.000 1.543 21 c CB 0.118 42.640 42.510 0.020 0.000 2.211 21 c HN 0.167 8.444 8.230 0.079 0.000 0.493 22 Y N 1.228 121.569 120.300 0.068 0.000 2.567 22 Y HA 1.051 5.852 4.550 0.099 -0.191 0.333 22 Y C -2.233 173.735 175.900 0.113 0.000 1.106 22 Y CA -3.098 55.065 58.100 0.104 0.000 1.157 22 Y CB 3.411 41.949 38.460 0.129 0.000 1.277 22 Y HN 0.597 8.841 8.280 -0.061 0.000 0.490 23 K N -0.950 119.537 120.400 0.145 0.000 2.541 23 K HA 0.490 4.854 4.320 -0.192 -0.160 0.250 23 K C -1.379 175.366 176.600 0.242 0.000 0.950 23 K CA -1.597 54.716 56.287 0.043 0.000 0.805 23 K CB 2.888 35.376 32.500 -0.019 0.000 1.166 23 K HN -0.090 8.371 8.250 0.352 0.000 0.430 24 M N 8.234 127.976 119.600 0.237 0.000 2.108 24 M HA 0.401 4.786 4.480 -0.351 -0.115 0.354 24 M C -1.832 174.391 176.300 -0.129 0.000 1.229 24 M CA -1.043 54.213 55.300 -0.073 0.000 1.081 24 M CB 1.630 34.211 32.600 -0.031 0.000 1.606 24 M HN 0.768 9.080 8.290 0.223 0.111 0.467 25 T N 3.918 118.352 114.554 -0.200 0.000 2.910 25 T HA 0.558 5.003 4.350 -0.085 -0.146 0.287 25 T C -0.664 173.950 174.700 -0.143 0.000 1.050 25 T CA -2.544 59.483 62.100 -0.121 0.000 1.011 25 T CB 3.035 71.863 68.868 -0.068 0.000 1.195 25 T HN 0.978 8.940 8.240 -0.292 0.102 0.540 26 M N -0.047 119.501 119.600 -0.086 0.000 2.409 26 M HA 0.135 4.564 4.480 -0.086 0.000 0.329 26 M C 0.376 176.645 176.300 -0.051 0.000 1.180 26 M CA -0.373 54.885 55.300 -0.070 0.000 1.053 26 M CB 1.951 34.523 32.600 -0.046 0.000 1.586 26 M HN 0.388 8.640 8.290 -0.063 0.000 0.461 27 R N 4.852 125.328 120.500 -0.041 0.000 2.075 27 R HA -0.087 4.240 4.340 -0.021 0.000 0.226 27 R C 0.715 177.005 176.300 -0.017 0.000 1.114 27 R CA 1.955 58.041 56.100 -0.023 0.000 0.972 27 R CB 0.190 30.481 30.300 -0.014 0.000 0.869 27 R HN 0.680 8.818 8.270 -0.044 0.107 0.437 28 A N -0.915 121.894 122.820 -0.018 0.000 2.014 28 A HA -0.129 4.186 4.320 -0.010 0.000 0.218 28 A C -1.036 176.540 177.584 -0.014 0.000 1.163 28 A CA 1.612 53.642 52.037 -0.013 0.000 0.652 28 A CB 0.370 19.362 19.000 -0.013 0.000 0.808 28 A HN 0.117 8.254 8.150 -0.022 0.000 0.449 29 A N -4.307 118.502 122.820 -0.018 0.000 3.330 29 A HA 0.245 4.557 4.320 -0.014 0.000 0.256 29 A C -2.786 174.785 177.584 -0.022 0.000 1.185 29 A CA -1.113 50.913 52.037 -0.018 0.000 0.940 29 A CB 0.112 19.103 19.000 -0.016 0.000 1.397 29 A HN -0.323 7.653 8.150 -0.023 0.160 0.678 30 P HA 0.061 4.461 4.420 -0.033 0.000 0.231 30 P C -1.788 175.500 177.300 -0.019 0.000 1.756 30 P CA -0.267 62.818 63.100 -0.025 0.000 0.990 30 P CB -1.670 30.017 31.700 -0.021 0.000 1.973 31 M N 0.818 120.406 119.600 -0.019 0.000 2.557 31 M HA 0.018 4.489 4.480 -0.014 0.000 0.262 31 M C -0.537 175.752 176.300 -0.019 0.000 1.168 31 M CA 0.853 56.143 55.300 -0.017 0.000 1.194 31 M CB 1.493 34.084 32.600 -0.015 0.000 1.311 31 M HN 0.192 8.393 8.290 -0.022 0.076 0.489 32 V N 2.182 122.083 119.914 -0.023 0.000 2.347 32 V HA 0.344 4.450 4.120 -0.024 0.000 0.280 32 V C -2.141 173.936 176.094 -0.028 0.000 1.021 32 V CA -3.502 58.783 62.300 -0.024 0.000 0.847 32 V CB 0.561 32.370 31.823 -0.023 0.000 0.990 32 V HN -0.479 7.697 8.190 -0.024 0.000 0.444 33 P HA 0.046 4.601 4.420 -0.028 -0.152 0.271 33 P C -1.056 176.229 177.300 -0.024 0.000 1.380 33 P CA -0.711 62.373 63.100 -0.027 0.000 0.992 33 P CB -0.288 31.395 31.700 -0.028 0.000 1.230 34 V N 3.365 123.269 119.914 -0.017 0.000 3.052 34 V HA -0.146 3.966 4.120 -0.013 0.000 0.254 34 V C -0.203 175.901 176.094 0.016 0.000 1.100 34 V CA -0.122 62.173 62.300 -0.007 0.000 1.112 34 V CB 0.753 32.569 31.823 -0.012 0.000 0.738 34 V HN 0.292 8.466 8.190 -0.026 0.000 0.469 35 K N -1.085 119.344 120.400 0.048 0.000 2.426 35 K HA 0.256 4.620 4.320 0.074 0.000 0.251 35 K C -2.412 174.212 176.600 0.040 0.000 0.941 35 K CA -0.797 55.558 56.287 0.113 0.000 0.808 35 K CB 3.602 36.239 32.500 0.228 0.000 1.265 35 K HN -0.758 7.482 8.250 0.041 0.034 0.432 36 R N 0.305 120.745 120.500 -0.101 0.000 2.561 36 R HA 0.456 4.400 4.340 -0.913 -0.152 0.266 36 R C -1.696 174.353 176.300 -0.418 0.000 1.091 36 R CA -0.644 55.177 56.100 -0.464 0.000 0.927 36 R CB 4.716 34.887 30.300 -0.215 0.000 1.240 36 R HN 0.537 8.827 8.270 0.033 0.000 0.449 37 G N 1.215 109.597 108.800 -0.696 0.000 2.336 37 G HA2 0.071 3.979 3.960 -0.087 0.000 0.286 37 G HA3 0.071 4.072 3.960 0.067 0.000 0.286 37 G C -3.226 171.655 174.900 -0.032 0.000 1.269 37 G CA 0.629 45.636 45.100 -0.154 0.000 0.873 37 G HN -0.375 7.183 8.290 -1.220 0.000 0.494 38 c N 0.258 118.955 118.600 0.162 0.000 2.435 38 c HA 0.854 5.692 4.570 0.183 -0.158 0.333 38 c C -1.044 173.180 174.090 0.225 0.000 1.202 38 c CA -1.297 55.140 56.329 0.180 0.000 1.830 38 c CB 1.620 44.194 42.510 0.107 0.000 2.326 38 c HN 0.322 8.647 8.230 0.158 0.000 0.507 39 I N -0.320 120.358 120.570 0.180 0.000 3.095 39 I HA 0.379 4.592 4.170 0.071 0.000 0.310 39 I C -1.652 174.492 176.117 0.044 0.000 1.196 39 I CA -2.514 58.842 61.300 0.092 0.000 0.985 39 I CB 4.437 42.459 38.000 0.035 0.000 1.250 39 I HN -0.326 7.982 8.210 0.163 0.000 0.446 40 D N 2.722 123.126 120.400 0.007 0.000 2.091 40 D HA -0.148 4.499 4.640 0.012 0.000 0.199 40 D C 0.282 176.576 176.300 -0.010 0.000 0.980 40 D CA 2.336 56.336 54.000 0.000 0.000 0.831 40 D CB 0.110 40.905 40.800 -0.010 0.000 0.987 40 D HN 0.038 8.399 8.370 -0.015 0.000 0.460 41 V N -2.793 117.100 119.914 -0.035 0.000 3.074 41 V HA 0.094 4.200 4.120 -0.024 0.000 0.314 41 V C -1.320 174.730 176.094 -0.074 0.000 1.117 41 V CA -2.728 59.547 62.300 -0.043 0.000 1.014 41 V CB 3.013 34.807 31.823 -0.047 0.000 1.057 41 V HN -0.838 7.321 8.190 -0.051 0.000 0.438 42 c N 6.630 125.191 118.600 -0.065 0.000 2.271 42 c HA -0.002 4.527 4.570 -0.068 0.000 0.397 42 c C -1.568 172.397 174.090 -0.208 0.000 1.533 42 c CA -1.581 54.691 56.329 -0.096 0.000 1.433 42 c CB -1.032 41.445 42.510 -0.055 0.000 2.511 42 c HN 0.141 8.345 8.230 -0.042 0.000 0.610 43 P HA 0.044 4.162 4.420 -0.503 0.000 0.271 43 P C -1.705 175.249 177.300 -0.577 0.000 1.220 43 P CA -0.453 62.230 63.100 -0.694 0.000 0.768 43 P CB 0.796 31.668 31.700 -1.381 0.000 0.848 44 K N 3.122 123.314 120.400 -0.345 0.000 2.118 44 K HA 0.072 4.355 4.320 -0.062 0.000 0.267 44 K C 0.014 176.660 176.600 0.076 0.000 0.991 44 K CA -0.524 55.704 56.287 -0.098 0.000 0.916 44 K CB 1.204 33.668 32.500 -0.060 0.000 1.041 44 K HN 0.034 8.086 8.250 -0.330 0.000 0.455 45 S N 2.090 117.877 115.700 0.145 0.000 2.568 45 S HA -0.130 4.540 4.470 0.334 0.000 0.282 45 S C -0.336 174.340 174.600 0.126 0.000 1.338 45 S CA 0.946 59.263 58.200 0.194 0.000 1.045 45 S CB 0.541 63.813 63.200 0.119 0.000 0.873 45 S HN 0.042 8.406 8.310 0.090 0.000 0.516 46 S N 4.658 120.428 115.700 0.116 0.000 2.841 46 S HA 0.314 4.817 4.470 0.056 0.000 0.318 46 S C -0.313 174.311 174.600 0.039 0.000 1.127 46 S CA -0.717 57.525 58.200 0.069 0.000 0.883 46 S CB 1.503 64.750 63.200 0.078 0.000 1.271 46 S HN 0.755 9.135 8.310 0.117 0.000 0.567 47 L N 0.087 121.325 121.223 0.026 0.000 2.068 47 L HA 0.078 4.427 4.340 0.015 0.000 0.204 47 L C 0.171 177.045 176.870 0.006 0.000 1.076 47 L CA 2.621 57.470 54.840 0.015 0.000 0.753 47 L CB -0.045 42.021 42.059 0.012 0.000 0.910 47 L HN 0.306 8.553 8.230 0.028 0.000 0.439 48 L N -7.741 113.485 121.223 0.004 0.000 2.298 48 L HA 0.215 4.549 4.340 -0.009 0.000 0.209 48 L C 0.268 177.123 176.870 -0.027 0.000 1.084 48 L CA 1.231 56.066 54.840 -0.008 0.000 0.816 48 L CB 0.674 42.731 42.059 -0.005 0.000 0.967 48 L HN -0.903 7.333 8.230 0.011 0.000 0.460 49 I N -2.087 118.464 120.570 -0.032 0.000 2.530 49 I HA 0.356 4.557 4.170 -0.121 -0.103 0.297 49 I C -2.314 173.739 176.117 -0.106 0.000 1.011 49 I CA -1.023 60.216 61.300 -0.102 0.000 1.107 49 I CB 3.643 41.570 38.000 -0.122 0.000 1.285 49 I HN -0.243 7.965 8.210 -0.004 0.000 0.436 50 K N 4.285 124.571 120.400 -0.189 0.000 2.328 50 K HA 0.442 4.775 4.320 0.021 0.000 0.246 50 K C -2.065 174.364 176.600 -0.286 0.000 0.955 50 K CA -1.625 54.598 56.287 -0.106 0.000 0.817 50 K CB 3.834 36.311 32.500 -0.037 0.000 1.208 50 K HN 0.808 8.795 8.250 -0.243 0.117 0.432 51 Y N 1.016 121.341 120.300 0.041 0.000 2.621 51 Y HA 0.502 5.273 4.550 0.106 -0.158 0.334 51 Y C -0.834 175.105 175.900 0.065 0.000 1.074 51 Y CA -1.103 57.040 58.100 0.072 0.000 1.149 51 Y CB 3.591 42.085 38.460 0.056 0.000 1.302 51 Y HN -0.411 8.018 8.280 0.249 0.000 0.501 52 M N -0.769 118.984 119.600 0.256 0.000 2.263 52 M HA 0.362 4.934 4.480 0.154 0.000 0.295 52 M C -1.769 174.649 176.300 0.196 0.000 1.028 52 M CA -1.578 53.827 55.300 0.175 0.000 0.921 52 M CB 3.182 35.845 32.600 0.106 0.000 1.601 52 M HN -0.125 8.364 8.290 0.333 0.000 0.440 53 c N 4.164 122.852 118.600 0.146 0.000 2.358 53 c HA 0.751 5.543 4.570 0.171 -0.120 0.354 53 c C -0.162 173.977 174.090 0.083 0.000 1.183 53 c CA -1.382 55.021 56.329 0.123 0.000 2.150 53 c CB 0.772 43.326 42.510 0.073 0.000 2.361 53 c HN 0.337 8.638 8.230 0.118 0.000 0.535 54 c N -0.273 118.371 118.600 0.072 0.000 3.249 54 c HA 0.313 4.908 4.570 0.041 0.000 0.350 54 c C -2.719 171.397 174.090 0.044 0.000 1.431 54 c CA -1.211 55.148 56.329 0.050 0.000 1.209 54 c CB 2.612 45.148 42.510 0.045 0.000 1.546 54 c HN 0.607 8.890 8.230 0.088 0.000 0.450 55 N N 0.209 118.928 118.700 0.032 0.000 2.732 55 N HA 0.179 4.938 4.740 0.032 0.000 0.247 55 N C -1.847 173.673 175.510 0.017 0.000 1.305 55 N CA -0.181 52.885 53.050 0.026 0.000 0.762 55 N CB 0.216 38.717 38.487 0.023 0.000 1.361 55 N HN 0.208 8.604 8.380 0.027 0.000 0.545 56 T N -1.795 112.769 114.554 0.016 0.000 2.889 56 T HA 0.007 4.359 4.350 0.003 0.000 0.315 56 T C -1.827 172.874 174.700 0.003 0.000 1.291 56 T CA -1.000 61.104 62.100 0.007 0.000 1.028 56 T CB 2.112 70.984 68.868 0.006 0.000 1.235 56 T HN -0.549 7.704 8.240 0.021 0.000 0.491 57 N N 2.403 121.098 118.700 -0.009 0.000 2.438 57 N HA -0.243 4.647 4.740 -0.017 -0.160 0.267 57 N C 0.456 175.956 175.510 -0.017 0.000 1.222 57 N CA 0.836 53.873 53.050 -0.021 0.000 0.930 57 N CB 0.102 38.563 38.487 -0.044 0.000 1.083 57 N HN 0.106 8.478 8.380 -0.012 0.000 0.476 58 K N 1.184 121.583 120.400 -0.003 0.000 3.257 58 K HA -0.469 3.957 4.320 0.039 -0.082 0.270 58 K C -0.791 175.814 176.600 0.009 0.000 0.984 58 K CA 1.025 57.320 56.287 0.013 0.000 0.739 58 K CB -3.113 29.388 32.500 0.002 0.000 1.351 58 K HN 0.776 8.915 8.250 0.006 0.115 0.463 59 c N -1.584 117.021 118.600 0.009 0.000 2.489 59 c HA -0.228 4.345 4.570 0.006 0.000 0.279 59 c C -0.357 173.736 174.090 0.004 0.000 1.266 59 c CA 0.935 57.269 56.329 0.008 0.000 1.707 59 c CB 0.483 43.001 42.510 0.013 0.000 2.059 59 c HN 0.453 8.690 8.230 0.012 0.000 0.481 60 N N 0.000 118.698 118.700 -0.004 0.000 1.763 60 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 60 N CA 0.000 53.041 53.050 -0.016 0.000 0.885 60 N CB 0.000 38.461 38.487 -0.044 0.000 1.341 60 N HN 0.000 8.542 8.380 -0.003 -0.163 0.667