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 1dl6_15_A DATA FIRST_RESID 2 DATA SEQUENCE ASTSRLDALP RVTCPNHPDA ILVEDYRAGD MICPECGLVV GDRVIDVGSE DATA SEQUENCE WRTFSNDK 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 2 A HA 0.000 4.329 4.320 0.016 0.000 0.244 2 A C 0.000 177.586 177.584 0.004 0.000 1.274 2 A CA 0.000 52.045 52.037 0.013 0.000 0.836 2 A CB 0.000 19.012 19.000 0.019 0.000 0.831 3 S N -1.442 114.259 115.700 0.002 0.000 3.654 3 S HA -0.246 4.224 4.470 -0.001 0.000 0.640 3 S C -1.282 173.316 174.600 -0.002 0.000 2.223 3 S CA 0.855 59.054 58.200 -0.001 0.000 2.391 3 S CB 0.530 63.729 63.200 -0.002 0.000 0.328 3 S HN 0.026 8.339 8.310 0.004 0.000 1.790 4 T N 0.639 115.190 114.554 -0.003 0.000 3.318 4 T HA 0.182 4.529 4.350 -0.004 0.000 0.304 4 T C -1.386 173.311 174.700 -0.005 0.000 1.051 4 T CA 0.686 62.783 62.100 -0.004 0.000 1.546 4 T CB 0.697 69.563 68.868 -0.004 0.000 0.875 4 T HN 0.067 8.305 8.240 -0.003 0.000 0.578 5 S N 2.449 118.145 115.700 -0.006 0.000 2.653 5 S HA 0.085 4.551 4.470 -0.006 0.000 0.155 5 S C -0.365 174.230 174.600 -0.008 0.000 0.868 5 S CA 1.017 59.213 58.200 -0.006 0.000 0.958 5 S CB -0.389 62.807 63.200 -0.005 0.000 1.694 5 S HN 0.305 8.611 8.310 -0.007 0.000 0.550 6 R N -0.169 120.325 120.500 -0.009 0.000 3.350 6 R HA 0.405 4.738 4.340 -0.011 0.000 0.148 6 R C -0.816 175.478 176.300 -0.011 0.000 0.732 6 R CA 0.167 56.260 56.100 -0.011 0.000 1.152 6 R CB 0.700 30.991 30.300 -0.015 0.000 1.613 6 R HN 0.319 8.584 8.270 -0.009 0.000 0.529 7 L N -2.844 118.373 121.223 -0.011 0.000 3.002 7 L HA 0.270 4.604 4.340 -0.009 0.000 0.267 7 L C -2.479 174.386 176.870 -0.009 0.000 0.997 7 L CA -0.456 54.378 54.840 -0.010 0.000 0.961 7 L CB 1.247 43.299 42.059 -0.012 0.000 1.502 7 L HN -0.645 7.578 8.230 -0.010 0.000 0.408 8 D N 0.394 120.789 120.400 -0.007 0.000 2.419 8 D HA 0.307 4.944 4.640 -0.006 0.000 0.234 8 D C -0.966 175.331 176.300 -0.006 0.000 1.014 8 D CA -0.481 53.515 54.000 -0.006 0.000 0.919 8 D CB 2.119 42.916 40.800 -0.006 0.000 1.366 8 D HN -0.100 8.265 8.370 -0.007 0.000 0.490 9 A N 1.638 124.454 122.820 -0.005 0.000 2.357 9 A HA 0.399 4.716 4.320 -0.005 0.000 0.295 9 A C -0.727 176.854 177.584 -0.004 0.000 1.121 9 A CA -0.427 51.607 52.037 -0.005 0.000 0.742 9 A CB 1.598 20.596 19.000 -0.004 0.000 1.181 9 A HN 0.241 8.388 8.150 -0.005 0.000 0.454 10 L N 3.977 125.197 121.223 -0.004 0.000 2.044 10 L HA 0.084 4.421 4.340 -0.005 0.000 0.205 10 L C -1.204 175.664 176.870 -0.004 0.000 1.075 10 L CA 0.924 55.761 54.840 -0.004 0.000 0.747 10 L CB -1.465 40.592 42.059 -0.004 0.000 0.903 10 L HN 0.353 8.581 8.230 -0.004 0.000 0.435 11 P HA 0.165 4.583 4.420 -0.003 0.000 0.277 11 P C -0.318 176.981 177.300 -0.002 0.000 1.240 11 P CA -0.794 62.305 63.100 -0.003 0.000 0.798 11 P CB 0.338 32.037 31.700 -0.002 0.000 0.979 12 R N 1.172 121.671 120.500 -0.002 0.000 4.860 12 R HA -0.111 4.228 4.340 -0.002 0.000 0.191 12 R C -0.743 175.557 176.300 0.001 0.000 1.936 12 R CA -0.470 55.629 56.100 -0.001 0.000 1.609 12 R CB -2.108 28.191 30.300 -0.002 0.000 1.392 12 R HN 0.154 8.423 8.270 -0.002 0.000 0.844 13 V N -0.729 119.185 119.914 0.001 0.000 3.596 13 V HA 0.161 4.283 4.120 0.003 0.000 0.288 13 V C -0.234 175.864 176.094 0.007 0.000 1.021 13 V CA -0.890 61.412 62.300 0.003 0.000 1.020 13 V CB 0.538 32.363 31.823 0.002 0.000 1.243 13 V HN -0.202 7.909 8.190 0.000 0.079 0.433 14 T N -2.982 111.578 114.554 0.010 0.000 2.788 14 T HA -0.094 4.267 4.350 0.018 0.000 0.287 14 T C -0.142 174.571 174.700 0.022 0.000 1.007 14 T CA -0.967 61.143 62.100 0.017 0.000 1.005 14 T CB 0.561 69.441 68.868 0.020 0.000 1.012 14 T HN -0.380 7.864 8.240 0.008 0.000 0.530 15 C N 3.358 122.683 119.300 0.041 0.000 2.634 15 C HA 0.016 4.496 4.460 0.033 0.000 0.418 15 C C -0.052 174.944 174.990 0.011 0.000 1.373 15 C CA -1.486 57.560 59.018 0.047 0.000 1.756 15 C CB -0.116 27.700 27.740 0.126 0.000 2.589 15 C HN 0.505 8.766 8.230 0.051 0.000 0.602 16 P HA -0.105 4.300 4.420 -0.024 0.000 0.221 16 P C -0.406 176.849 177.300 -0.075 0.000 1.150 16 P CA 1.782 64.860 63.100 -0.037 0.000 0.800 16 P CB 0.116 31.794 31.700 -0.036 0.000 0.787 17 N N -2.432 116.179 118.700 -0.147 0.000 2.197 17 N HA 0.039 4.672 4.740 -0.178 0.000 0.201 17 N C -1.899 173.383 175.510 -0.379 0.000 1.148 17 N CA 0.382 53.265 53.050 -0.279 0.000 0.883 17 N CB 1.849 40.102 38.487 -0.391 0.000 1.012 17 N HN -0.719 7.547 8.380 -0.134 0.034 0.507 18 H N -1.622 117.444 119.070 -0.005 0.000 2.541 18 H HA 0.382 4.935 4.556 -0.005 0.000 0.246 18 H C -1.782 173.543 175.328 -0.005 0.000 1.341 18 H CA -2.651 53.394 56.048 -0.005 0.000 1.469 18 H CB 1.246 31.005 29.762 -0.006 0.000 1.472 18 H HN -0.260 7.869 8.280 -0.050 0.121 0.503 19 P HA -0.135 4.309 4.420 0.041 0.000 0.216 19 P C -0.024 177.305 177.300 0.049 0.000 1.153 19 P CA 1.472 64.603 63.100 0.051 0.000 0.844 19 P CB 0.444 32.161 31.700 0.030 0.000 0.787 20 D N -1.384 119.049 120.400 0.054 0.000 2.144 20 D HA -0.116 4.538 4.640 0.024 0.000 0.200 20 D C -0.098 176.216 176.300 0.023 0.000 0.978 20 D CA 1.821 55.840 54.000 0.033 0.000 0.833 20 D CB -0.136 40.682 40.800 0.029 0.000 0.961 20 D HN 0.299 8.710 8.370 0.070 0.000 0.470 21 A N -1.160 121.679 122.820 0.031 0.000 2.923 21 A HA 0.121 4.427 4.320 -0.022 0.000 0.306 21 A C -0.545 177.048 177.584 0.015 0.000 1.542 21 A CA -0.991 51.039 52.037 -0.011 0.000 1.225 21 A CB -0.578 18.357 19.000 -0.108 0.000 1.147 21 A HN -0.296 7.898 8.150 0.072 0.000 0.542 22 I N 3.550 124.127 120.570 0.011 0.000 2.692 22 I HA -0.157 4.030 4.170 0.028 0.000 0.284 22 I C -0.171 175.949 176.117 0.004 0.000 1.159 22 I CA 0.171 61.480 61.300 0.015 0.000 1.423 22 I CB 1.291 39.296 38.000 0.009 0.000 1.380 22 I HN -0.788 7.425 8.210 0.005 0.000 0.580 23 L N 8.333 129.562 121.223 0.010 0.000 2.516 23 L HA -0.241 4.098 4.340 -0.002 0.000 0.288 23 L C -0.153 176.710 176.870 -0.011 0.000 1.246 23 L CA 1.905 56.745 54.840 0.001 0.000 0.844 23 L CB -0.057 42.004 42.059 0.005 0.000 1.106 23 L HN 0.179 8.421 8.230 0.019 0.000 0.509 24 V N 1.648 121.549 119.914 -0.022 0.000 2.975 24 V HA 0.123 4.232 4.120 -0.019 0.000 0.318 24 V C -1.167 174.906 176.094 -0.035 0.000 1.077 24 V CA -1.640 60.644 62.300 -0.028 0.000 1.000 24 V CB 2.534 34.334 31.823 -0.039 0.000 1.066 24 V HN 0.778 8.823 8.190 -0.025 0.130 0.452 25 E N 1.291 121.472 120.200 -0.032 0.000 2.151 25 E HA 0.031 4.359 4.350 -0.036 0.000 0.275 25 E C -0.515 176.046 176.600 -0.065 0.000 0.936 25 E CA -1.296 55.084 56.400 -0.034 0.000 0.777 25 E CB 1.538 31.233 29.700 -0.009 0.000 1.108 25 E HN 0.112 8.458 8.360 -0.023 0.000 0.401 26 D N 5.331 125.672 120.400 -0.098 0.000 2.274 26 D HA -0.114 4.323 4.640 -0.338 0.000 0.256 26 D C 1.481 177.720 176.300 -0.101 0.000 1.274 26 D CA -0.018 53.858 54.000 -0.207 0.000 0.998 26 D CB 0.893 41.581 40.800 -0.186 0.000 1.139 26 D HN -0.286 8.040 8.370 -0.074 0.000 0.540 27 Y N -1.323 118.978 120.300 0.001 0.000 2.114 27 Y HA -0.231 4.320 4.550 0.002 0.000 0.284 27 Y C 0.647 176.549 175.900 0.003 0.000 1.119 27 Y CA 1.552 59.653 58.100 0.002 0.000 1.108 27 Y CB 0.449 38.911 38.460 0.003 0.000 0.995 27 Y HN -0.012 8.024 8.280 -0.407 0.000 0.491 28 R N -2.694 117.907 120.500 0.169 0.000 2.659 28 R HA 0.102 4.484 4.340 0.070 0.000 0.290 28 R C -1.178 175.156 176.300 0.057 0.000 1.253 28 R CA -0.514 55.641 56.100 0.092 0.000 1.010 28 R CB -0.914 29.439 30.300 0.087 0.000 1.236 28 R HN -0.470 7.906 8.270 0.176 0.000 0.413 29 A N -0.131 122.706 122.820 0.029 0.000 2.996 29 A HA -0.288 4.035 4.320 0.004 0.000 0.257 29 A C -0.755 176.831 177.584 0.003 0.000 1.394 29 A CA 0.531 52.576 52.037 0.013 0.000 0.820 29 A CB -1.243 17.767 19.000 0.016 0.000 1.054 29 A HN 0.691 8.856 8.150 0.025 0.000 0.619 30 G N -3.432 105.361 108.800 -0.011 0.000 3.502 30 G HA2 0.041 3.985 3.960 -0.026 0.000 0.267 30 G HA3 0.041 4.171 3.960 -0.068 -0.211 0.267 30 G C -1.101 173.771 174.900 -0.046 0.000 1.090 30 G CA -0.764 44.313 45.100 -0.038 0.000 0.795 30 G HN -0.028 8.236 8.290 -0.008 0.021 0.535 31 D N -2.824 117.558 120.400 -0.030 0.000 5.377 31 D HA -0.437 4.309 4.640 -0.020 -0.119 0.315 31 D C -1.128 175.150 176.300 -0.036 0.000 2.498 31 D CA 1.277 55.261 54.000 -0.027 0.000 1.245 31 D CB -0.320 40.465 40.800 -0.024 0.000 1.150 31 D HN -0.627 7.655 8.370 -0.021 0.076 1.307 32 M N -0.593 118.991 119.600 -0.027 0.000 2.149 32 M HA 0.567 5.218 4.480 -0.037 -0.193 0.342 32 M C -0.479 175.805 176.300 -0.027 0.000 1.068 32 M CA -0.341 54.943 55.300 -0.028 0.000 0.991 32 M CB 1.967 34.557 32.600 -0.016 0.000 1.596 32 M HN -0.498 7.713 8.290 -0.021 0.067 0.439 33 I N 5.039 125.586 120.570 -0.038 0.000 2.377 33 I HA 0.711 5.190 4.170 -0.024 -0.323 0.293 33 I C -1.931 174.170 176.117 -0.027 0.000 0.987 33 I CA -3.342 57.938 61.300 -0.035 0.000 1.185 33 I CB 2.708 40.676 38.000 -0.053 0.000 1.341 33 I HN 0.267 8.448 8.210 -0.049 0.000 0.455 34 C N 10.224 129.517 119.300 -0.012 0.000 2.303 34 C HA 0.457 4.907 4.460 -0.017 0.000 0.341 34 C C -0.875 174.086 174.990 -0.048 0.000 1.244 34 C CA -3.457 55.554 59.018 -0.011 0.000 1.765 34 C CB 0.311 28.078 27.740 0.046 0.000 2.379 34 C HN 0.248 8.554 8.230 -0.003 -0.078 0.530 35 P HA -0.145 4.235 4.420 -0.067 0.000 0.223 35 P C -0.583 176.634 177.300 -0.139 0.000 1.144 35 P CA 1.959 65.006 63.100 -0.089 0.000 0.783 35 P CB -0.022 31.629 31.700 -0.081 0.000 0.771 36 E N -2.798 117.254 120.200 -0.247 0.000 2.046 36 E HA -0.034 4.133 4.350 -0.305 0.000 0.199 36 E C 1.432 177.929 176.600 -0.171 0.000 0.948 36 E CA 0.924 57.065 56.400 -0.432 0.000 0.876 36 E CB 0.174 29.043 29.700 -1.386 0.000 0.901 36 E HN -0.183 7.978 8.360 -0.231 0.060 0.479 37 C N -5.014 114.307 119.300 0.034 0.000 2.432 37 C HA 0.016 4.588 4.460 0.187 0.000 0.280 37 C C 1.391 176.420 174.990 0.065 0.000 1.353 37 C CA -0.198 58.936 59.018 0.193 0.000 1.766 37 C CB 0.000 27.905 27.740 0.274 0.000 1.924 37 C HN -0.203 8.016 8.230 -0.017 0.000 0.509 38 G N 2.532 111.347 108.800 0.026 0.000 2.291 38 G HA2 -0.324 3.779 3.960 -0.013 0.000 0.271 38 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.271 38 G C -0.489 174.418 174.900 0.011 0.000 1.099 38 G CA 0.378 45.480 45.100 0.004 0.000 0.919 38 G HN 0.001 8.190 8.290 0.013 0.109 0.496 39 L N -3.855 117.381 121.223 0.021 0.000 2.469 39 L HA 0.314 4.661 4.340 0.012 0.000 0.253 39 L C -1.923 174.947 176.870 -0.000 0.000 1.143 39 L CA -1.207 53.642 54.840 0.015 0.000 0.804 39 L CB 2.177 44.252 42.059 0.027 0.000 1.214 39 L HN -0.989 7.260 8.230 0.033 0.000 0.476 40 V N -0.027 119.885 119.914 -0.004 0.000 2.555 40 V HA 0.521 4.870 4.120 -0.017 -0.239 0.283 40 V C -0.887 175.201 176.094 -0.010 0.000 1.020 40 V CA -0.339 61.954 62.300 -0.012 0.000 0.883 40 V CB 1.147 32.960 31.823 -0.016 0.000 1.030 40 V HN 0.057 8.246 8.190 -0.000 0.000 0.448 41 V N 6.985 126.893 119.914 -0.010 0.000 2.509 41 V HA 0.178 4.293 4.120 -0.009 0.000 0.289 41 V C -1.044 175.043 176.094 -0.010 0.000 1.026 41 V CA -0.434 61.861 62.300 -0.008 0.000 0.872 41 V CB 2.204 34.024 31.823 -0.005 0.000 1.017 41 V HN 0.502 8.685 8.190 -0.011 0.000 0.436 42 G N 7.357 116.150 108.800 -0.012 0.000 4.154 42 G HA2 -0.091 3.863 3.960 -0.010 0.000 0.228 42 G HA3 -0.091 3.861 3.960 -0.013 0.000 0.228 42 G C -1.273 173.619 174.900 -0.012 0.000 2.157 42 G CA 0.344 45.437 45.100 -0.012 0.000 1.088 42 G HN -0.120 8.276 8.290 -0.011 -0.113 0.506 43 D N 0.654 121.047 120.400 -0.012 0.000 2.348 43 D HA 0.088 4.883 4.640 -0.012 -0.162 0.253 43 D C -0.254 176.038 176.300 -0.013 0.000 1.161 43 D CA -0.000 53.993 54.000 -0.012 0.000 0.876 43 D CB 0.766 41.559 40.800 -0.011 0.000 1.160 43 D HN -0.043 8.320 8.370 -0.011 0.000 0.459 44 R N 2.451 122.942 120.500 -0.015 0.000 3.018 44 R HA 0.254 4.581 4.340 -0.022 0.000 0.243 44 R C -1.324 174.960 176.300 -0.028 0.000 1.315 44 R CA -1.689 54.399 56.100 -0.021 0.000 1.039 44 R CB 1.679 31.968 30.300 -0.019 0.000 1.315 44 R HN 0.055 8.318 8.270 -0.012 0.000 0.492 45 V N -0.417 119.470 119.914 -0.044 0.000 5.842 45 V HA -0.228 3.835 4.120 -0.095 0.000 0.251 45 V C -1.102 174.959 176.094 -0.056 0.000 0.667 45 V CA 1.168 63.428 62.300 -0.066 0.000 0.844 45 V CB -1.269 30.520 31.823 -0.057 0.000 0.924 45 V HN 0.333 8.496 8.190 -0.045 0.000 0.443 46 I N 0.873 121.409 120.570 -0.057 0.000 2.900 46 I HA 0.181 4.333 4.170 -0.029 0.000 0.331 46 I C -0.939 175.155 176.117 -0.039 0.000 1.427 46 I CA -1.805 59.473 61.300 -0.037 0.000 0.836 46 I CB 0.152 38.138 38.000 -0.023 0.000 2.115 46 I HN -0.263 7.908 8.210 -0.065 0.000 0.578 47 D N 1.547 121.908 120.400 -0.065 0.000 2.372 47 D HA -0.093 4.519 4.640 -0.046 0.000 0.243 47 D C 0.091 176.394 176.300 0.005 0.000 1.297 47 D CA -0.703 53.265 54.000 -0.053 0.000 0.958 47 D CB 0.609 41.334 40.800 -0.126 0.000 1.114 47 D HN -0.442 7.870 8.370 -0.095 0.000 0.496 48 V N 0.536 120.471 119.914 0.034 0.000 2.390 48 V HA -0.193 3.951 4.120 0.040 0.000 0.260 48 V C 0.549 176.700 176.094 0.094 0.000 1.043 48 V CA 0.280 62.614 62.300 0.057 0.000 1.047 48 V CB -2.174 29.685 31.823 0.061 0.000 1.066 48 V HN 0.036 8.245 8.190 0.032 0.000 0.481 49 G N 8.739 117.586 108.800 0.079 0.000 2.915 49 G HA2 -0.189 3.809 3.960 0.065 0.000 0.686 49 G HA3 -0.189 3.835 3.960 0.107 0.000 0.686 49 G C -1.618 173.380 174.900 0.164 0.000 1.414 49 G CA -0.308 44.852 45.100 0.099 0.000 1.053 49 G HN -0.379 7.942 8.290 0.053 0.000 0.598 50 S N -0.071 115.716 115.700 0.146 0.000 2.465 50 S HA 0.034 4.729 4.470 0.376 0.000 0.186 50 S C -1.140 173.535 174.600 0.126 0.000 0.839 50 S CA -0.474 57.863 58.200 0.229 0.000 1.037 50 S CB 2.034 65.362 63.200 0.213 0.000 1.407 50 S HN -0.252 8.107 8.310 0.081 0.000 0.396 51 E N 2.683 122.898 120.200 0.026 0.000 2.251 51 E HA 0.029 4.335 4.350 -0.073 0.000 0.194 51 E C 0.616 177.154 176.600 -0.104 0.000 0.964 51 E CA 0.509 56.822 56.400 -0.146 0.000 0.868 51 E CB 0.117 29.584 29.700 -0.389 0.000 0.828 51 E HN 0.464 8.849 8.360 0.042 0.000 0.481 52 W N 0.037 121.367 121.300 0.050 0.000 2.338 52 W HA -0.154 4.521 4.660 0.024 0.000 0.325 52 W C 0.858 177.411 176.519 0.056 0.000 1.206 52 W CA 1.077 58.445 57.345 0.038 0.000 1.257 52 W CB 0.027 29.495 29.460 0.014 0.000 1.184 52 W HN -0.317 8.011 8.180 0.246 0.000 0.456 53 R N -4.464 116.262 120.500 0.377 0.000 2.728 53 R HA 0.145 4.602 4.340 0.195 0.000 0.274 53 R C -2.012 174.484 176.300 0.327 0.000 1.030 53 R CA -0.413 55.845 56.100 0.263 0.000 0.876 53 R CB 1.976 32.400 30.300 0.207 0.000 1.259 53 R HN -0.580 7.983 8.270 0.489 0.000 0.468 54 T N -0.379 114.310 114.554 0.225 0.000 2.749 54 T HA 0.183 4.627 4.350 0.157 0.000 0.295 54 T C -0.521 174.314 174.700 0.224 0.000 0.936 54 T CA -0.095 62.107 62.100 0.170 0.000 1.060 54 T CB 0.267 69.174 68.868 0.065 0.000 0.904 54 T HN 0.003 8.342 8.240 0.166 0.000 0.500 55 F N 4.652 124.626 119.950 0.041 0.000 2.540 55 F HA 0.465 5.005 4.527 0.022 0.000 0.317 55 F C -1.384 174.427 175.800 0.019 0.000 1.104 55 F CA -1.347 56.668 58.000 0.024 0.000 0.913 55 F CB 1.788 40.797 39.000 0.014 0.000 1.170 55 F HN -0.101 8.090 8.300 -0.182 0.000 0.450 56 S N 2.177 117.902 115.700 0.041 0.000 2.588 56 S HA 0.109 4.532 4.470 -0.080 0.000 0.269 56 S C -0.711 173.910 174.600 0.034 0.000 1.157 56 S CA -0.034 58.147 58.200 -0.031 0.000 0.824 56 S CB 2.215 65.371 63.200 -0.074 0.000 1.126 56 S HN 0.045 8.428 8.310 0.122 0.000 0.464 57 N N 0.181 118.892 118.700 0.019 0.000 2.754 57 N HA -0.271 4.479 4.740 0.018 0.000 0.248 57 N C -1.566 173.970 175.510 0.044 0.000 1.093 57 N CA 1.190 54.256 53.050 0.026 0.000 0.699 57 N CB -0.047 38.453 38.487 0.020 0.000 1.016 57 N HN 0.501 8.880 8.380 -0.003 0.000 0.552 58 D N -3.952 116.489 120.400 0.067 0.000 1.903 58 D HA 0.074 4.743 4.640 0.048 0.000 0.387 58 D C -0.715 175.635 176.300 0.083 0.000 1.124 58 D CA 0.526 54.569 54.000 0.072 0.000 1.078 58 D CB 0.659 41.511 40.800 0.087 0.000 1.882 58 D HN -0.207 8.193 8.370 0.074 0.014 0.529 59 K N 0.000 120.485 120.400 0.141 0.000 2.780 59 K HA 0.000 4.377 4.320 0.095 0.000 0.191 59 K CA 0.000 56.375 56.287 0.147 0.000 0.838 59 K CB 0.000 32.681 32.500 0.301 0.000 1.064 59 K HN 0.000 8.361 8.250 0.185 0.000 0.543