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 1ccq_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKcKKLVPLF SKTcPAGKNL cYKMFMVAAP HVPVKRGcID VcPKSSLLVK DATA SEQUENCE YVccNTDKcN 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 4.338 4.340 -0.004 0.000 0.249 1 L C 0.000 176.865 176.870 -0.008 0.000 1.165 1 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 1 L CB 0.000 42.062 42.059 0.005 0.000 0.961 2 K N 2.474 122.863 120.400 -0.019 0.000 2.292 2 K HA 0.422 4.728 4.320 -0.024 0.000 0.270 2 K C -1.797 174.775 176.600 -0.046 0.000 1.062 2 K CA -0.950 55.319 56.287 -0.031 0.000 0.916 2 K CB 1.838 34.317 32.500 -0.036 0.000 1.166 2 K HN -0.420 8.042 8.250 -0.020 -0.225 0.458 3 c N 6.473 125.044 118.600 -0.047 0.000 2.411 3 c HA 0.417 4.941 4.570 -0.076 0.000 0.330 3 c C -0.735 173.300 174.090 -0.092 0.000 1.224 3 c CA -1.238 55.050 56.329 -0.068 0.000 1.770 3 c CB 2.115 44.592 42.510 -0.054 0.000 2.297 3 c HN 0.327 8.536 8.230 -0.034 0.000 0.507 4 K N 2.072 122.398 120.400 -0.124 0.000 2.123 4 K HA 0.242 4.475 4.320 -0.146 0.000 0.248 4 K C -0.480 176.042 176.600 -0.130 0.000 0.969 4 K CA -0.649 55.550 56.287 -0.147 0.000 0.882 4 K CB 2.002 34.388 32.500 -0.190 0.000 1.080 4 K HN -0.169 8.230 8.250 -0.128 -0.226 0.441 5 K N -1.056 119.285 120.400 -0.099 0.000 2.312 5 K HA 0.524 4.958 4.320 -0.101 -0.175 0.236 5 K C -0.225 176.348 176.600 -0.045 0.000 1.079 5 K CA -1.935 54.312 56.287 -0.067 0.000 0.900 5 K CB 2.644 35.133 32.500 -0.017 0.000 1.297 5 K HN -0.375 7.815 8.250 -0.099 0.000 0.498 6 L N 0.740 121.953 121.223 -0.016 0.000 2.307 6 L HA 0.150 4.485 4.340 -0.008 0.000 0.282 6 L C 0.125 177.015 176.870 0.034 0.000 1.051 6 L CA -0.667 54.175 54.840 0.003 0.000 0.804 6 L CB 1.007 43.069 42.059 0.006 0.000 1.197 6 L HN 0.383 8.609 8.230 -0.008 0.000 0.431 7 V N 5.752 125.694 119.914 0.047 0.000 3.098 7 V HA -0.232 4.137 4.120 0.096 -0.192 0.298 7 V C -0.479 175.645 176.094 0.050 0.000 1.200 7 V CA 0.880 63.219 62.300 0.066 0.000 1.321 7 V CB -0.095 31.766 31.823 0.064 0.000 0.947 7 V HN 0.399 8.612 8.190 0.038 0.000 0.513 8 P HA 0.056 4.515 4.420 0.065 0.000 0.242 8 P C -1.409 175.945 177.300 0.090 0.000 1.197 8 P CA -0.071 63.064 63.100 0.058 0.000 0.765 8 P CB 0.169 31.889 31.700 0.033 0.000 0.936 9 L N 0.533 121.808 121.223 0.087 0.000 2.513 9 L HA -0.125 4.280 4.340 0.109 0.000 0.272 9 L C -0.023 176.952 176.870 0.176 0.000 1.187 9 L CA 0.166 55.070 54.840 0.107 0.000 0.895 9 L CB 0.156 42.255 42.059 0.067 0.000 1.147 9 L HN -0.766 7.422 8.230 0.066 0.082 0.483 10 F N 6.572 126.519 119.950 -0.005 0.000 2.364 10 F HA 0.062 4.582 4.527 -0.011 0.000 0.242 10 F C -0.362 175.430 175.800 -0.013 0.000 0.885 10 F CA -0.562 57.432 58.000 -0.009 0.000 1.095 10 F CB 1.676 40.672 39.000 -0.006 0.000 2.077 10 F HN -0.000 8.470 8.300 0.285 0.000 0.628 11 S N -0.482 115.049 115.700 -0.283 0.000 2.610 11 S HA -0.035 4.306 4.470 -0.214 0.000 0.273 11 S C -0.875 173.710 174.600 -0.026 0.000 1.274 11 S CA 0.204 58.263 58.200 -0.234 0.000 1.023 11 S CB 1.314 64.286 63.200 -0.380 0.000 0.962 11 S HN -0.152 7.781 8.310 -0.627 0.000 0.523 12 K N 2.031 122.411 120.400 -0.034 0.000 2.578 12 K HA 0.115 4.448 4.320 0.022 0.000 0.269 12 K C -1.747 174.848 176.600 -0.008 0.000 0.941 12 K CA -0.235 56.055 56.287 0.005 0.000 0.847 12 K CB 3.702 36.218 32.500 0.026 0.000 1.397 12 K HN 0.399 8.610 8.250 -0.065 0.000 0.422 13 T N 5.206 119.762 114.554 0.004 0.000 2.749 13 T HA 0.091 4.551 4.350 -0.007 -0.114 0.295 13 T C -0.050 174.655 174.700 0.009 0.000 0.936 13 T CA 0.284 62.385 62.100 0.002 0.000 1.060 13 T CB -0.073 68.798 68.868 0.005 0.000 0.904 13 T HN 0.047 8.295 8.240 0.013 0.000 0.500 14 c N 7.870 126.475 118.600 0.009 0.000 2.255 14 c HA -0.160 4.424 4.570 0.025 0.000 0.401 14 c C -0.751 173.351 174.090 0.019 0.000 1.529 14 c CA -1.228 55.113 56.329 0.019 0.000 1.418 14 c CB -2.203 40.321 42.510 0.024 0.000 2.522 14 c HN -0.035 8.196 8.230 0.002 0.000 0.616 15 P HA 0.019 4.449 4.420 0.017 0.000 0.276 15 P C -1.030 176.281 177.300 0.019 0.000 1.261 15 P CA -1.107 62.005 63.100 0.020 0.000 0.800 15 P CB 0.768 32.481 31.700 0.021 0.000 1.066 16 A N -0.164 122.665 122.820 0.015 0.000 2.598 16 A HA -0.215 4.113 4.320 0.012 0.000 0.239 16 A C 0.982 178.574 177.584 0.014 0.000 1.032 16 A CA 1.941 53.986 52.037 0.013 0.000 0.760 16 A CB 0.054 19.060 19.000 0.010 0.000 0.946 16 A HN 0.219 8.378 8.150 0.014 0.000 0.512 17 G N 1.705 110.513 108.800 0.013 0.000 2.491 17 G HA2 -0.260 3.705 3.960 0.008 0.000 0.203 17 G HA3 -0.260 3.708 3.960 0.013 0.000 0.203 17 G C -0.944 173.966 174.900 0.016 0.000 1.052 17 G CA 0.063 45.171 45.100 0.012 0.000 0.675 17 G HN 0.267 8.564 8.290 0.012 0.000 0.504 18 K N 1.158 121.573 120.400 0.024 0.000 2.270 18 K HA 0.286 4.700 4.320 0.031 -0.076 0.255 18 K C -1.595 175.023 176.600 0.030 0.000 0.936 18 K CA -1.114 55.193 56.287 0.034 0.000 0.809 18 K CB 1.637 34.169 32.500 0.054 0.000 1.131 18 K HN -0.179 8.030 8.250 0.025 0.056 0.427 19 N N -0.171 118.547 118.700 0.030 0.000 2.116 19 N HA 0.221 4.974 4.740 0.021 0.000 0.230 19 N C -1.379 174.147 175.510 0.028 0.000 1.326 19 N CA 0.058 53.122 53.050 0.024 0.000 0.867 19 N CB 2.912 41.409 38.487 0.017 0.000 1.174 19 N HN -0.138 8.263 8.380 0.034 0.000 0.506 20 L N -1.848 119.401 121.223 0.043 0.000 2.327 20 L HA 0.400 4.762 4.340 0.037 0.000 0.258 20 L C -2.214 174.700 176.870 0.073 0.000 1.024 20 L CA -1.357 53.514 54.840 0.052 0.000 0.825 20 L CB 4.732 46.825 42.059 0.056 0.000 1.386 20 L HN -0.510 7.751 8.230 0.052 0.000 0.417 21 c N -1.551 117.088 118.600 0.064 0.000 2.355 21 c HA 0.577 5.294 4.570 0.047 -0.119 0.332 21 c C -0.771 173.390 174.090 0.118 0.000 1.255 21 c CA -1.273 55.084 56.329 0.046 0.000 1.792 21 c CB 0.043 42.540 42.510 -0.021 0.000 2.300 21 c HN 0.271 8.532 8.230 0.052 0.000 0.515 22 Y N -0.351 119.993 120.300 0.073 0.000 2.429 22 Y HA 0.481 5.114 4.550 0.138 0.000 0.342 22 Y C -2.494 173.484 175.900 0.129 0.000 1.004 22 Y CA -2.629 55.548 58.100 0.129 0.000 1.075 22 Y CB 3.014 41.568 38.460 0.156 0.000 1.214 22 Y HN 0.543 8.797 8.280 -0.043 0.000 0.455 23 K N 4.927 125.500 120.400 0.288 0.000 2.668 23 K HA 0.552 5.050 4.320 -0.015 -0.187 0.246 23 K C -2.048 174.703 176.600 0.252 0.000 0.976 23 K CA -1.245 55.134 56.287 0.154 0.000 0.902 23 K CB 2.832 35.365 32.500 0.056 0.000 1.172 23 K HN 0.110 8.597 8.250 0.395 0.000 0.452 24 M N 7.383 127.051 119.600 0.113 0.000 2.264 24 M HA 0.737 5.065 4.480 -0.602 -0.210 0.352 24 M C -2.227 174.043 176.300 -0.049 0.000 1.173 24 M CA -0.664 54.426 55.300 -0.350 0.000 1.075 24 M CB 3.238 35.374 32.600 -0.774 0.000 1.621 24 M HN 0.183 8.599 8.290 0.210 0.000 0.457 25 F N 0.138 119.951 119.950 -0.229 0.000 2.715 25 F HA 0.528 4.995 4.527 -0.100 0.000 0.318 25 F C -2.842 172.898 175.800 -0.101 0.000 1.141 25 F CA -1.997 55.930 58.000 -0.122 0.000 0.950 25 F CB 1.523 40.476 39.000 -0.079 0.000 1.374 25 F HN 0.161 7.899 8.300 -0.936 0.000 0.477 26 M N -0.737 118.939 119.600 0.127 0.000 2.144 26 M HA 0.174 4.601 4.480 -0.088 0.000 0.356 26 M C 0.018 176.406 176.300 0.146 0.000 1.217 26 M CA -0.157 55.167 55.300 0.039 0.000 1.087 26 M CB 1.591 34.220 32.600 0.049 0.000 1.609 26 M HN 0.608 9.035 8.290 0.228 0.000 0.467 27 V N 6.758 126.694 119.914 0.037 0.000 2.106 27 V HA -0.308 3.946 4.120 0.223 0.000 0.235 27 V C -1.387 174.762 176.094 0.092 0.000 1.454 27 V CA 0.259 62.618 62.300 0.097 0.000 1.458 27 V CB -1.659 30.177 31.823 0.022 0.000 1.506 27 V HN -0.006 8.150 8.190 -0.056 0.000 0.498 28 A N 6.899 129.791 122.820 0.120 0.000 1.586 28 A HA 0.223 4.580 4.320 0.062 0.000 0.194 28 A C -1.395 176.234 177.584 0.074 0.000 1.991 28 A CA 0.683 52.766 52.037 0.076 0.000 1.590 28 A CB 1.550 20.582 19.000 0.053 0.000 1.564 28 A HN 0.427 8.652 8.150 0.179 0.033 0.295 29 A N 0.796 123.674 122.820 0.097 0.000 2.923 29 A HA 0.495 4.847 4.320 0.054 0.000 0.343 29 A C -2.697 174.926 177.584 0.066 0.000 1.199 29 A CA -2.534 49.547 52.037 0.074 0.000 0.878 29 A CB 0.120 19.159 19.000 0.065 0.000 1.104 29 A HN -0.361 7.868 8.150 0.131 0.000 0.483 30 P HA 0.094 4.360 4.420 -0.257 0.000 0.232 30 P C -1.689 175.571 177.300 -0.066 0.000 1.738 30 P CA 0.367 63.405 63.100 -0.103 0.000 0.948 30 P CB -1.976 29.685 31.700 -0.065 0.000 1.943 31 H N -0.170 118.810 119.070 -0.151 0.000 2.129 31 H HA 0.122 4.593 4.556 -0.141 0.000 0.165 31 H C -0.973 174.292 175.328 -0.105 0.000 0.928 31 H CA 0.869 56.846 56.048 -0.120 0.000 0.904 31 H CB 2.896 32.615 29.762 -0.072 0.000 0.940 31 H HN 0.230 8.433 8.280 0.005 0.079 0.394 32 V N 3.767 123.730 119.914 0.081 0.000 2.364 32 V HA 0.250 4.376 4.120 0.009 0.000 0.272 32 V C -2.132 173.967 176.094 0.009 0.000 1.036 32 V CA -3.314 59.013 62.300 0.045 0.000 0.880 32 V CB 0.273 32.150 31.823 0.090 0.000 0.991 32 V HN -0.522 7.738 8.190 0.116 0.000 0.460 33 P HA 0.085 4.544 4.420 0.065 0.000 0.279 33 P C -1.457 175.873 177.300 0.049 0.000 1.282 33 P CA -0.636 62.474 63.100 0.017 0.000 0.788 33 P CB 0.872 32.554 31.700 -0.030 0.000 1.139 34 V N -1.913 118.041 119.914 0.068 0.000 2.950 34 V HA 0.133 4.281 4.120 0.045 0.000 0.231 34 V C 0.014 176.140 176.094 0.054 0.000 1.205 34 V CA 1.083 63.415 62.300 0.053 0.000 1.239 34 V CB 1.685 33.535 31.823 0.045 0.000 1.050 34 V HN -0.010 8.235 8.190 0.091 0.000 0.498 35 K N -0.432 120.014 120.400 0.077 0.000 2.422 35 K HA 0.430 4.794 4.320 0.072 0.000 0.251 35 K C -2.223 174.396 176.600 0.032 0.000 0.933 35 K CA -0.818 55.539 56.287 0.117 0.000 0.798 35 K CB 3.464 36.103 32.500 0.231 0.000 1.238 35 K HN -0.451 7.848 8.250 0.082 0.000 0.428 36 R N 0.757 121.166 120.500 -0.151 0.000 2.533 36 R HA 0.777 4.785 4.340 -0.865 -0.186 0.288 36 R C -0.996 174.937 176.300 -0.611 0.000 1.039 36 R CA -1.071 54.715 56.100 -0.523 0.000 0.909 36 R CB 4.287 34.420 30.300 -0.278 0.000 1.195 36 R HN 0.415 8.647 8.270 -0.064 0.000 0.438 37 G N 0.851 108.903 108.800 -1.247 0.000 2.772 37 G HA2 0.236 4.077 3.960 -0.199 0.000 0.284 37 G HA3 0.236 4.230 3.960 0.057 0.000 0.284 37 G C -3.097 171.696 174.900 -0.180 0.000 1.217 37 G CA 0.136 44.990 45.100 -0.410 0.000 0.831 37 G HN -0.131 6.754 8.290 -2.341 0.000 0.523 38 c N -0.484 118.240 118.600 0.206 0.000 2.401 38 c HA 0.830 5.601 4.570 0.145 -0.114 0.356 38 c C -1.093 173.206 174.090 0.347 0.000 1.192 38 c CA -0.463 55.994 56.329 0.214 0.000 2.028 38 c CB 2.166 44.740 42.510 0.108 0.000 2.344 38 c HN 0.172 8.559 8.230 0.260 0.000 0.525 39 I N -0.759 119.936 120.570 0.208 0.000 2.947 39 I HA 0.371 4.587 4.170 0.076 0.000 0.301 39 I C -1.725 174.429 176.117 0.063 0.000 1.453 39 I CA -1.261 60.112 61.300 0.121 0.000 0.984 39 I CB 4.233 42.309 38.000 0.127 0.000 1.333 39 I HN 0.345 8.645 8.210 0.150 0.000 0.475 40 D N 2.791 123.204 120.400 0.021 0.000 2.414 40 D HA -0.008 4.696 4.640 0.021 -0.052 0.237 40 D C -0.212 176.090 176.300 0.004 0.000 0.975 40 D CA 1.699 55.706 54.000 0.011 0.000 0.917 40 D CB 0.638 41.437 40.800 -0.003 0.000 1.061 40 D HN 0.021 8.389 8.370 -0.003 0.000 0.480 41 V N 0.539 120.444 119.914 -0.015 0.000 2.555 41 V HA 0.034 4.149 4.120 -0.007 0.000 0.302 41 V C -1.375 174.700 176.094 -0.031 0.000 1.038 41 V CA -1.600 60.687 62.300 -0.021 0.000 0.887 41 V CB 2.100 33.903 31.823 -0.033 0.000 0.991 41 V HN -0.634 7.537 8.190 -0.031 0.000 0.434 42 c N 9.807 128.400 118.600 -0.011 0.000 2.464 42 c HA 0.280 4.849 4.570 -0.001 0.000 0.370 42 c C -1.218 172.848 174.090 -0.040 0.000 1.267 42 c CA -2.555 53.771 56.329 -0.004 0.000 1.781 42 c CB -1.401 41.129 42.510 0.034 0.000 2.431 42 c HN 0.378 8.607 8.230 -0.001 0.000 0.556 43 P HA 0.163 4.518 4.420 -0.108 0.000 0.277 43 P C -1.471 175.788 177.300 -0.068 0.000 1.276 43 P CA -0.801 62.218 63.100 -0.135 0.000 0.788 43 P CB 0.898 32.422 31.700 -0.294 0.000 1.114 44 K N -0.744 119.618 120.400 -0.062 0.000 2.098 44 K HA 0.029 4.351 4.320 0.004 0.000 0.257 44 K C 0.268 176.876 176.600 0.014 0.000 0.999 44 K CA -0.365 55.913 56.287 -0.015 0.000 0.924 44 K CB 0.985 33.475 32.500 -0.018 0.000 1.028 44 K HN 0.043 8.242 8.250 -0.086 0.000 0.466 45 S N 1.626 117.349 115.700 0.037 0.000 2.672 45 S HA 0.379 4.912 4.470 0.103 0.000 0.276 45 S C -1.057 173.555 174.600 0.021 0.000 1.207 45 S CA 0.017 58.246 58.200 0.049 0.000 1.002 45 S CB 0.858 64.076 63.200 0.031 0.000 0.998 45 S HN 0.125 8.453 8.310 0.031 0.000 0.542 46 S N 1.905 117.609 115.700 0.007 0.000 2.806 46 S HA 0.338 4.809 4.470 0.001 0.000 0.315 46 S C -0.186 174.402 174.600 -0.019 0.000 1.127 46 S CA -0.567 57.631 58.200 -0.003 0.000 0.918 46 S CB 1.693 64.895 63.200 0.003 0.000 1.240 46 S HN 0.298 8.603 8.310 -0.008 0.000 0.552 47 L N -1.384 119.831 121.223 -0.013 0.000 2.509 47 L HA 0.104 4.439 4.340 -0.010 0.000 0.222 47 L C 0.486 177.343 176.870 -0.021 0.000 1.123 47 L CA 1.384 56.217 54.840 -0.012 0.000 0.856 47 L CB 0.052 42.109 42.059 -0.004 0.000 0.985 47 L HN 0.356 8.581 8.230 -0.009 0.000 0.456 48 L N -1.567 119.637 121.223 -0.031 0.000 2.296 48 L HA 0.060 4.383 4.340 -0.028 0.000 0.193 48 L C -0.874 175.945 176.870 -0.085 0.000 1.123 48 L CA 1.451 56.267 54.840 -0.039 0.000 0.805 48 L CB 1.782 43.826 42.059 -0.024 0.000 1.004 48 L HN -0.688 7.487 8.230 -0.026 0.040 0.478 49 V N -3.110 116.740 119.914 -0.106 0.000 2.837 49 V HA 0.276 4.348 4.120 -0.278 -0.119 0.310 49 V C -1.542 174.366 176.094 -0.309 0.000 1.059 49 V CA -1.918 60.247 62.300 -0.225 0.000 1.004 49 V CB 2.211 33.932 31.823 -0.171 0.000 1.045 49 V HN -0.224 7.930 8.190 -0.060 0.000 0.465 50 K N 2.882 122.879 120.400 -0.672 0.000 2.541 50 K HA 0.298 4.439 4.320 -0.297 0.000 0.250 50 K C -2.053 174.096 176.600 -0.751 0.000 0.950 50 K CA -0.941 54.919 56.287 -0.713 0.000 0.805 50 K CB 3.361 35.311 32.500 -0.917 0.000 1.166 50 K HN 0.021 7.717 8.250 -0.923 0.000 0.430 51 Y N 5.018 125.189 120.300 -0.216 0.000 2.717 51 Y HA 0.160 4.873 4.550 0.012 -0.155 0.329 51 Y C -0.347 175.603 175.900 0.084 0.000 1.017 51 Y CA -0.466 57.616 58.100 -0.029 0.000 1.275 51 Y CB 0.686 39.130 38.460 -0.026 0.000 1.109 51 Y HN -0.046 8.290 8.280 0.094 0.000 0.511 52 V N 5.130 125.231 119.914 0.311 0.000 2.432 52 V HA 0.116 4.365 4.120 0.215 0.000 0.275 52 V C -0.823 175.406 176.094 0.225 0.000 1.043 52 V CA -0.285 62.178 62.300 0.271 0.000 0.925 52 V CB 1.022 33.035 31.823 0.316 0.000 0.985 52 V HN -0.192 8.223 8.190 0.375 0.000 0.466 53 c N 5.661 124.362 118.600 0.168 0.000 2.401 53 c HA 0.906 5.759 4.570 0.163 -0.185 0.356 53 c C -0.346 173.795 174.090 0.084 0.000 1.192 53 c CA -1.779 54.632 56.329 0.138 0.000 2.028 53 c CB 2.512 45.099 42.510 0.128 0.000 2.344 53 c HN 0.274 8.591 8.230 0.145 0.000 0.525 54 c N -1.306 117.331 118.600 0.062 0.000 3.082 54 c HA 0.486 5.076 4.570 0.034 0.000 0.324 54 c C -2.458 171.647 174.090 0.025 0.000 1.210 54 c CA -1.712 54.637 56.329 0.033 0.000 1.366 54 c CB 2.859 45.378 42.510 0.015 0.000 1.756 54 c HN 0.648 8.919 8.230 0.068 0.000 0.485 55 N N -0.071 118.639 118.700 0.016 0.000 2.761 55 N HA 0.177 4.925 4.740 0.014 0.000 0.317 55 N C -1.271 174.240 175.510 0.002 0.000 1.546 55 N CA -0.707 52.350 53.050 0.011 0.000 1.015 55 N CB -0.144 38.351 38.487 0.013 0.000 1.343 55 N HN 0.341 8.730 8.380 0.014 0.000 0.504 56 T N -2.056 112.495 114.554 -0.005 0.000 2.896 56 T HA 0.146 4.489 4.350 -0.011 0.000 0.297 56 T C -1.808 172.878 174.700 -0.023 0.000 1.108 56 T CA -1.853 60.239 62.100 -0.013 0.000 1.004 56 T CB 2.489 71.347 68.868 -0.015 0.000 1.159 56 T HN -0.605 7.574 8.240 -0.005 0.058 0.499 57 D N 1.154 121.538 120.400 -0.027 0.000 2.382 57 D HA -0.232 4.569 4.640 -0.038 -0.184 0.245 57 D C 0.705 176.975 176.300 -0.051 0.000 1.120 57 D CA 0.517 54.495 54.000 -0.038 0.000 0.890 57 D CB 0.424 41.203 40.800 -0.035 0.000 1.201 57 D HN 0.020 8.376 8.370 -0.023 0.000 0.433 58 K N -0.202 120.157 120.400 -0.069 0.000 3.311 58 K HA -0.468 3.791 4.320 -0.102 0.000 0.270 58 K C -0.768 175.787 176.600 -0.076 0.000 0.927 58 K CA 1.257 57.492 56.287 -0.086 0.000 0.706 58 K CB -1.853 30.591 32.500 -0.092 0.000 1.418 58 K HN 0.083 8.290 8.250 -0.072 0.000 0.459 59 c N -4.648 113.911 118.600 -0.068 0.000 2.469 59 c HA 0.143 4.677 4.570 -0.060 0.000 0.309 59 c C -0.358 173.688 174.090 -0.072 0.000 1.385 59 c CA -0.403 55.890 56.329 -0.059 0.000 1.890 59 c CB 0.988 43.476 42.510 -0.037 0.000 2.245 59 c HN 0.227 8.428 8.230 -0.065 -0.011 0.530 60 N N 0.000 118.653 118.700 -0.079 0.000 1.763 60 N HA 0.000 4.693 4.740 -0.078 0.000 0.220 60 N CA 0.000 52.991 53.050 -0.098 0.000 0.885 60 N CB 0.000 38.411 38.487 -0.126 0.000 1.341 60 N HN 0.000 8.335 8.380 -0.076 0.000 0.667