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 1rly_1_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 4.314 4.320 -0.009 0.000 0.244 2 A C 0.000 177.576 177.584 -0.013 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 3 S N 6.114 121.806 115.700 -0.014 0.000 3.324 3 S HA 0.122 4.583 4.470 -0.014 0.000 0.229 3 S C -0.266 174.321 174.600 -0.022 0.000 1.417 3 S CA 0.205 58.396 58.200 -0.016 0.000 1.211 3 S CB -0.411 62.781 63.200 -0.014 0.000 1.157 3 S HN 0.308 8.610 8.310 -0.013 0.000 0.491 4 T N -2.324 112.214 114.554 -0.027 0.000 3.331 4 T HA 0.156 4.484 4.350 -0.037 0.000 0.282 4 T C -0.309 174.367 174.700 -0.039 0.000 1.010 4 T CA 0.106 62.183 62.100 -0.037 0.000 0.928 4 T CB 0.736 69.575 68.868 -0.048 0.000 1.154 4 T HN -0.295 7.846 8.240 -0.024 0.085 0.516 5 S N 0.328 116.010 115.700 -0.029 0.000 2.724 5 S HA 0.197 4.649 4.470 -0.031 0.000 0.278 5 S C -0.794 173.795 174.600 -0.019 0.000 1.190 5 S CA -0.440 57.744 58.200 -0.026 0.000 0.860 5 S CB 0.853 64.039 63.200 -0.023 0.000 1.206 5 S HN -0.635 7.594 8.310 -0.024 0.067 0.507 6 R N -0.769 119.722 120.500 -0.016 0.000 2.013 6 R HA 0.177 4.510 4.340 -0.012 0.000 0.198 6 R C -0.771 175.524 176.300 -0.009 0.000 1.407 6 R CA 0.167 56.260 56.100 -0.012 0.000 1.140 6 R CB 0.692 30.985 30.300 -0.011 0.000 1.011 6 R HN 0.051 8.312 8.270 -0.016 0.000 0.472 7 L N 0.193 121.412 121.223 -0.007 0.000 2.296 7 L HA 0.050 4.387 4.340 -0.005 0.000 0.286 7 L C -1.341 175.527 176.870 -0.004 0.000 1.023 7 L CA -0.441 54.396 54.840 -0.004 0.000 0.812 7 L CB 1.472 43.529 42.059 -0.003 0.000 1.223 7 L HN -0.103 8.122 8.230 -0.007 0.000 0.421 8 D N 3.990 124.388 120.400 -0.003 0.000 3.216 8 D HA 0.051 4.691 4.640 0.000 0.000 0.348 8 D C -1.117 175.183 176.300 -0.000 0.000 1.407 8 D CA 0.339 54.338 54.000 -0.001 0.000 0.744 8 D CB 0.112 40.911 40.800 -0.003 0.000 1.264 8 D HN 0.208 8.576 8.370 -0.003 0.000 0.543 9 A N -0.124 122.696 122.820 0.000 0.000 1.889 9 A HA -0.083 4.238 4.320 0.001 0.000 0.204 9 A C -0.809 176.775 177.584 -0.001 0.000 1.739 9 A CA 0.277 52.314 52.037 -0.000 0.000 1.589 9 A CB 0.678 19.678 19.000 -0.001 0.000 1.485 9 A HN -0.237 7.913 8.150 -0.000 0.000 0.472 10 L N 0.597 121.819 121.223 -0.001 0.000 3.664 10 L HA -0.075 4.264 4.340 -0.002 0.000 0.560 10 L C -1.983 174.885 176.870 -0.004 0.000 1.285 10 L CA -0.524 54.315 54.840 -0.002 0.000 0.864 10 L CB -0.248 41.811 42.059 -0.000 0.000 1.512 10 L HN -0.143 8.086 8.230 -0.002 0.000 0.853 11 P HA 0.069 4.486 4.420 -0.006 0.000 0.235 11 P C -0.428 176.867 177.300 -0.008 0.000 1.765 11 P CA -0.225 62.872 63.100 -0.006 0.000 1.034 11 P CB -1.039 30.658 31.700 -0.005 0.000 1.984 12 R N 1.397 121.891 120.500 -0.010 0.000 3.213 12 R HA -0.053 4.280 4.340 -0.012 0.000 0.188 12 R C -0.055 176.235 176.300 -0.016 0.000 0.931 12 R CA 0.434 56.526 56.100 -0.013 0.000 1.218 12 R CB 0.411 30.701 30.300 -0.016 0.000 0.742 12 R HN 0.340 8.549 8.270 -0.009 0.056 0.484 13 V N -2.411 117.489 119.914 -0.022 0.000 3.658 13 V HA 0.243 4.351 4.120 -0.020 0.000 0.197 13 V C 0.053 176.125 176.094 -0.036 0.000 1.295 13 V CA 0.247 62.532 62.300 -0.024 0.000 1.298 13 V CB 1.380 33.190 31.823 -0.022 0.000 1.347 13 V HN 0.250 8.424 8.190 -0.026 0.000 0.548 14 T N -3.976 110.548 114.554 -0.051 0.000 2.649 14 T HA 0.014 4.313 4.350 -0.085 0.000 0.263 14 T C -2.164 172.466 174.700 -0.117 0.000 2.101 14 T CA -0.568 61.483 62.100 -0.082 0.000 0.946 14 T CB 0.865 69.688 68.868 -0.075 0.000 2.250 14 T HN -0.587 7.625 8.240 -0.046 0.000 0.410 15 c N 3.322 121.796 118.600 -0.210 0.000 2.585 15 c HA 0.255 4.701 4.570 -0.206 0.000 0.406 15 c C -0.177 173.837 174.090 -0.126 0.000 1.312 15 c CA -1.410 54.749 56.329 -0.283 0.000 1.924 15 c CB 0.242 42.249 42.510 -0.838 0.000 2.578 15 c HN 0.022 8.109 8.230 -0.238 0.000 0.580 16 P HA -0.175 4.241 4.420 -0.006 0.000 0.218 16 P C 0.071 177.402 177.300 0.052 0.000 1.149 16 P CA 1.728 64.829 63.100 0.001 0.000 0.817 16 P CB 0.292 31.994 31.700 0.004 0.000 0.785 17 N N -3.380 115.403 118.700 0.138 0.000 2.368 17 N HA -0.131 4.678 4.740 0.115 0.000 0.176 17 N C -1.379 174.334 175.510 0.338 0.000 1.021 17 N CA 1.205 54.394 53.050 0.230 0.000 0.888 17 N CB 1.076 39.709 38.487 0.244 0.000 0.995 17 N HN 0.413 8.853 8.380 0.129 0.018 0.437 18 H N -5.136 113.927 119.070 -0.013 0.000 2.761 18 H HA 0.502 5.053 4.556 -0.009 0.000 0.263 18 H C -2.077 173.246 175.328 -0.009 0.000 1.292 18 H CA -4.575 51.467 56.048 -0.010 0.000 1.540 18 H CB -0.696 29.060 29.762 -0.011 0.000 1.569 18 H HN -0.406 7.894 8.280 0.198 0.098 0.510 19 P HA -0.156 4.292 4.420 -0.058 -0.062 0.223 19 P C -0.470 176.814 177.300 -0.027 0.000 1.144 19 P CA 1.555 64.638 63.100 -0.029 0.000 0.783 19 P CB 0.167 31.864 31.700 -0.004 0.000 0.771 20 D N -2.099 118.304 120.400 0.004 0.000 2.146 20 D HA -0.090 4.551 4.640 0.001 0.000 0.209 20 D C -0.755 175.540 176.300 -0.009 0.000 0.973 20 D CA 1.649 55.655 54.000 0.011 0.000 0.860 20 D CB 0.218 41.041 40.800 0.040 0.000 1.015 20 D HN 0.057 8.377 8.370 0.041 0.075 0.465 21 A N -1.034 121.787 122.820 0.001 0.000 2.522 21 A HA -0.068 4.262 4.320 0.016 0.000 0.256 21 A C -1.026 176.474 177.584 -0.140 0.000 1.086 21 A CA 0.215 52.236 52.037 -0.025 0.000 0.763 21 A CB 0.160 19.254 19.000 0.157 0.000 1.024 21 A HN -0.043 8.147 8.150 0.067 0.000 0.502 22 I N 2.218 122.746 120.570 -0.070 0.000 2.337 22 I HA -0.057 4.058 4.170 -0.090 0.000 0.291 22 I C -0.239 175.837 176.117 -0.068 0.000 1.046 22 I CA -2.378 58.880 61.300 -0.070 0.000 1.324 22 I CB -1.214 36.766 38.000 -0.033 0.000 1.409 22 I HN 0.091 8.283 8.210 -0.031 0.000 0.494 23 L N 8.816 129.986 121.223 -0.089 0.000 2.525 23 L HA -0.188 4.233 4.340 -0.065 -0.119 0.278 23 L C -0.233 176.625 176.870 -0.021 0.000 1.218 23 L CA 1.255 56.058 54.840 -0.062 0.000 0.878 23 L CB 0.379 42.400 42.059 -0.063 0.000 1.127 23 L HN 0.345 8.511 8.230 -0.107 0.000 0.492 24 V N 4.233 124.148 119.914 0.002 0.000 2.743 24 V HA 0.099 4.226 4.120 0.011 0.000 0.301 24 V C -0.342 175.772 176.094 0.033 0.000 1.057 24 V CA -1.541 60.772 62.300 0.020 0.000 1.006 24 V CB 1.368 33.212 31.823 0.034 0.000 1.024 24 V HN 0.957 9.018 8.190 0.003 0.131 0.473 25 E N 3.999 124.217 120.200 0.030 0.000 2.360 25 E HA -0.142 4.227 4.350 0.032 0.000 0.269 25 E C -0.460 176.169 176.600 0.048 0.000 1.022 25 E CA 1.043 57.463 56.400 0.033 0.000 0.887 25 E CB 0.623 30.337 29.700 0.022 0.000 0.990 25 E HN 0.159 8.533 8.360 0.024 0.000 0.426 26 D N 2.579 123.012 120.400 0.056 0.000 4.478 26 D HA -0.441 4.439 4.640 0.064 -0.202 0.238 26 D C -0.887 175.475 176.300 0.104 0.000 1.056 26 D CA 1.235 55.272 54.000 0.061 0.000 1.245 26 D CB -0.047 40.769 40.800 0.027 0.000 0.794 26 D HN 0.226 8.585 8.370 0.050 0.041 0.394 27 Y N 6.340 126.643 120.300 0.005 0.000 2.683 27 Y HA -0.297 4.258 4.550 0.008 0.000 0.355 27 Y C -0.072 175.833 175.900 0.007 0.000 1.199 27 Y CA -0.183 57.921 58.100 0.007 0.000 1.654 27 Y CB -0.490 37.975 38.460 0.008 0.000 1.361 27 Y HN 0.039 8.361 8.280 0.217 0.089 0.493 28 R N 5.161 125.617 120.500 -0.073 0.000 3.405 28 R HA -0.363 3.925 4.340 -0.087 0.000 0.258 28 R C -1.045 175.102 176.300 -0.256 0.000 1.030 28 R CA 0.708 56.679 56.100 -0.215 0.000 0.691 28 R CB -2.716 27.367 30.300 -0.362 0.000 1.093 28 R HN 0.244 8.572 8.270 0.096 0.000 0.448 29 A N -7.449 115.284 122.820 -0.145 0.000 3.984 29 A HA -0.191 4.328 4.320 -0.059 -0.234 0.198 29 A C -1.477 176.046 177.584 -0.101 0.000 1.263 29 A CA 0.397 52.370 52.037 -0.107 0.000 0.961 29 A CB -0.831 18.102 19.000 -0.112 0.000 0.994 29 A HN 0.155 8.439 8.150 -0.081 -0.183 0.619 30 G N -3.769 104.995 108.800 -0.060 0.000 3.310 30 G HA2 0.030 3.988 3.960 -0.003 0.000 0.174 30 G HA3 0.030 4.017 3.960 0.045 0.000 0.174 30 G C -1.495 173.446 174.900 0.069 0.000 1.097 30 G CA -0.632 44.476 45.100 0.014 0.000 0.795 30 G HN -0.232 8.004 8.290 -0.036 0.032 0.670 31 D N 0.879 121.353 120.400 0.123 0.000 2.390 31 D HA 0.064 4.740 4.640 0.059 0.000 0.279 31 D C -0.779 175.578 176.300 0.094 0.000 1.193 31 D CA -0.362 53.690 54.000 0.087 0.000 1.112 31 D CB 1.653 42.495 40.800 0.070 0.000 1.182 31 D HN -0.117 8.364 8.370 0.184 0.000 0.569 32 M N 0.493 120.128 119.600 0.058 0.000 2.077 32 M HA 0.335 5.123 4.480 0.045 -0.281 0.348 32 M C -0.189 176.124 176.300 0.022 0.000 1.252 32 M CA 0.339 55.661 55.300 0.037 0.000 1.096 32 M CB 1.062 33.667 32.600 0.008 0.000 1.568 32 M HN 0.469 8.705 8.290 0.044 0.081 0.456 33 I N 6.034 126.626 120.570 0.038 0.000 2.304 33 I HA 0.469 4.759 4.170 -0.094 -0.176 0.291 33 I C -1.628 174.472 176.117 -0.027 0.000 1.018 33 I CA -3.010 58.279 61.300 -0.019 0.000 1.260 33 I CB 1.465 39.500 38.000 0.059 0.000 1.390 33 I HN 0.998 9.162 8.210 0.070 0.088 0.475 34 c N 11.432 130.003 118.600 -0.050 0.000 2.416 34 c HA 0.270 4.808 4.570 -0.053 0.000 0.355 34 c C -0.400 173.728 174.090 0.063 0.000 1.211 34 c CA -2.885 53.431 56.329 -0.021 0.000 1.699 34 c CB -0.973 41.513 42.510 -0.040 0.000 2.310 34 c HN 0.644 8.728 8.230 -0.077 0.101 0.539 35 P HA -0.196 4.251 4.420 0.046 0.000 0.221 35 P C -0.600 176.760 177.300 0.100 0.000 1.141 35 P CA 2.465 65.609 63.100 0.074 0.000 0.794 35 P CB -0.086 31.653 31.700 0.064 0.000 0.764 36 E N -2.794 117.552 120.200 0.242 0.000 2.152 36 E HA 0.026 4.364 4.350 -0.019 0.000 0.195 36 E C 0.949 177.516 176.600 -0.056 0.000 0.934 36 E CA 0.849 57.270 56.400 0.036 0.000 0.869 36 E CB -0.065 29.439 29.700 -0.328 0.000 0.842 36 E HN 0.197 8.763 8.360 0.461 0.071 0.472 37 C N -4.754 114.599 119.300 0.088 0.000 2.780 37 C HA 0.481 4.911 4.460 -0.051 0.000 0.267 37 C C 1.229 176.217 174.990 -0.003 0.000 1.266 37 C CA -1.092 57.941 59.018 0.026 0.000 1.709 37 C CB 1.660 29.453 27.740 0.089 0.000 1.975 37 C HN -0.716 7.768 8.230 0.422 0.000 0.582 38 G N 2.013 110.817 108.800 0.007 0.000 2.203 38 G HA2 -0.359 3.602 3.960 -0.085 0.000 0.263 38 G HA3 -0.359 3.517 3.960 -0.139 0.000 0.263 38 G C -0.187 174.589 174.900 -0.206 0.000 1.012 38 G CA 0.788 45.822 45.100 -0.109 0.000 0.749 38 G HN 0.553 8.833 8.290 0.096 0.067 0.512 39 L N -3.260 117.900 121.223 -0.104 0.000 2.456 39 L HA 0.098 4.361 4.340 -0.129 0.000 0.272 39 L C -1.122 175.672 176.870 -0.126 0.000 1.189 39 L CA 0.634 55.409 54.840 -0.107 0.000 0.846 39 L CB 1.168 43.204 42.059 -0.038 0.000 1.111 39 L HN -1.211 6.952 8.230 -0.025 0.053 0.475 40 V N 3.419 123.269 119.914 -0.108 0.000 2.384 40 V HA 0.561 4.854 4.120 -0.029 -0.191 0.287 40 V C -0.170 175.925 176.094 0.002 0.000 1.020 40 V CA -1.767 60.511 62.300 -0.037 0.000 0.850 40 V CB 0.969 32.813 31.823 0.035 0.000 0.987 40 V HN -0.134 7.996 8.190 -0.101 0.000 0.436 41 V N 7.280 127.201 119.914 0.010 0.000 2.656 41 V HA 0.140 4.266 4.120 0.011 0.000 0.307 41 V C -1.265 174.841 176.094 0.020 0.000 1.051 41 V CA -0.783 61.523 62.300 0.010 0.000 0.893 41 V CB 2.742 34.562 31.823 -0.004 0.000 0.999 41 V HN 0.137 8.305 8.190 0.014 0.030 0.426 42 G N 4.727 113.538 108.800 0.019 0.000 2.357 42 G HA2 -0.187 3.781 3.960 0.013 0.000 0.643 42 G HA3 -0.187 3.786 3.960 0.023 0.000 0.643 42 G C -2.337 172.577 174.900 0.022 0.000 1.358 42 G CA -0.346 44.765 45.100 0.019 0.000 0.986 42 G HN -0.007 8.293 8.290 0.017 0.000 0.620 43 D N -2.402 118.008 120.400 0.018 0.000 1.149 43 D HA -0.019 4.633 4.640 0.020 0.000 0.854 43 D C 0.460 176.766 176.300 0.011 0.000 0.417 43 D CA 0.120 54.130 54.000 0.016 0.000 1.373 43 D CB 0.443 41.252 40.800 0.015 0.000 1.015 43 D HN 0.044 8.422 8.370 0.015 0.000 0.406 44 R N 1.187 121.692 120.500 0.009 0.000 1.240 44 R HA -0.072 4.271 4.340 0.005 0.000 0.091 44 R C 0.177 176.481 176.300 0.005 0.000 0.586 44 R CA 1.258 57.361 56.100 0.006 0.000 1.956 44 R CB 0.293 30.595 30.300 0.004 0.000 0.524 44 R HN -0.212 8.063 8.270 0.009 0.000 0.749 45 V N -4.341 115.576 119.914 0.004 0.000 2.199 45 V HA -0.320 3.802 4.120 0.003 0.000 0.113 45 V C -1.167 174.928 176.094 0.002 0.000 0.603 45 V CA 0.373 62.675 62.300 0.004 0.000 1.413 45 V CB -1.155 30.672 31.823 0.007 0.000 1.568 45 V HN 0.172 8.363 8.190 0.003 0.000 0.958 46 I N -8.551 112.019 120.570 0.001 0.000 7.446 46 I HA -0.316 3.853 4.170 -0.001 0.000 0.126 46 I C -1.302 174.815 176.117 -0.000 0.000 1.546 46 I CA 1.153 62.453 61.300 -0.001 0.000 2.377 46 I CB -0.096 37.901 38.000 -0.004 0.000 3.107 46 I HN -0.600 7.514 8.210 0.001 0.097 0.261 47 D N 2.297 122.696 120.400 -0.002 0.000 2.462 47 D HA 0.320 4.961 4.640 0.003 0.000 0.245 47 D C -0.426 175.873 176.300 -0.002 0.000 1.122 47 D CA -0.073 53.927 54.000 0.000 0.000 0.864 47 D CB 0.299 41.100 40.800 0.001 0.000 1.098 47 D HN 0.043 8.410 8.370 -0.004 0.000 0.541 48 V N -1.209 118.705 119.914 -0.000 0.000 3.359 48 V HA 0.289 4.402 4.120 -0.011 0.000 0.245 48 V C 0.149 176.246 176.094 0.006 0.000 1.247 48 V CA -0.251 62.047 62.300 -0.004 0.000 1.145 48 V CB 1.542 33.361 31.823 -0.006 0.000 0.906 48 V HN 0.104 8.296 8.190 0.003 0.000 0.464 49 G N 1.301 110.109 108.800 0.014 0.000 2.401 49 G HA2 -0.269 3.710 3.960 0.031 0.000 0.288 49 G HA3 -0.269 3.706 3.960 0.024 0.000 0.288 49 G C -0.673 174.244 174.900 0.028 0.000 0.917 49 G CA 1.174 46.289 45.100 0.024 0.000 1.610 49 G HN -0.106 8.191 8.290 0.011 0.000 0.439 50 S N 2.057 117.779 115.700 0.038 0.000 1.610 50 S HA -0.114 4.387 4.470 0.051 0.000 0.134 50 S C -1.055 173.587 174.600 0.071 0.000 0.563 50 S CA 0.772 59.000 58.200 0.046 0.000 1.548 50 S CB 0.269 63.487 63.200 0.030 0.000 0.843 50 S HN 0.026 8.360 8.310 0.040 0.000 0.275 51 E N 4.081 124.308 120.200 0.045 0.000 2.161 51 E HA -0.183 4.189 4.350 0.037 0.000 0.263 51 E C 0.589 177.292 176.600 0.171 0.000 1.185 51 E CA 0.811 57.227 56.400 0.026 0.000 0.938 51 E CB -0.455 29.188 29.700 -0.096 0.000 1.023 51 E HN -0.673 7.700 8.360 0.021 0.000 0.433 52 W N 4.437 125.729 121.300 -0.014 0.000 1.916 52 W HA -0.461 4.181 4.660 -0.030 0.000 0.301 52 W C 0.164 176.671 176.519 -0.021 0.000 1.861 52 W CA 1.727 59.059 57.345 -0.022 0.000 2.149 52 W CB -1.557 27.890 29.460 -0.020 0.000 0.943 52 W HN 0.171 8.610 8.180 0.432 0.000 0.450 53 R N 1.340 122.005 120.500 0.276 0.000 2.730 53 R HA -0.242 4.191 4.340 0.154 0.000 0.290 53 R C -1.556 174.803 176.300 0.098 0.000 0.964 53 R CA 0.835 57.028 56.100 0.155 0.000 0.782 53 R CB -1.507 28.861 30.300 0.113 0.000 2.060 53 R HN 0.203 8.676 8.270 0.351 0.009 0.503 54 T N 0.230 114.831 114.554 0.078 0.000 2.739 54 T HA 0.228 4.570 4.350 -0.013 0.000 0.303 54 T C -1.074 173.637 174.700 0.019 0.000 1.389 54 T CA -1.233 60.834 62.100 -0.055 0.000 1.001 54 T CB 2.478 71.197 68.868 -0.248 0.000 1.436 54 T HN -0.187 8.128 8.240 0.125 0.000 0.500 55 F N 0.676 120.627 119.950 0.002 0.000 2.310 55 F HA 0.324 4.859 4.527 0.014 0.000 0.365 55 F C -0.544 175.246 175.800 -0.016 0.000 1.080 55 F CA -1.621 56.380 58.000 0.001 0.000 1.187 55 F CB -0.942 38.060 39.000 0.002 0.000 1.465 55 F HN 0.091 7.774 8.300 -1.028 0.000 0.496 56 S N 2.739 118.432 115.700 -0.011 0.000 3.657 56 S HA -0.373 4.064 4.470 -0.055 0.000 0.793 56 S C -1.119 173.380 174.600 -0.168 0.000 1.375 56 S CA 0.915 59.084 58.200 -0.051 0.000 1.212 56 S CB 0.155 63.378 63.200 0.037 0.000 0.468 56 S HN 0.486 8.805 8.310 0.015 0.000 0.550 57 N N 0.683 119.295 118.700 -0.146 0.000 2.469 57 N HA 0.220 4.834 4.740 -0.210 0.000 0.286 57 N C -0.568 174.879 175.510 -0.106 0.000 1.275 57 N CA -0.436 52.511 53.050 -0.172 0.000 0.790 57 N CB 2.067 40.424 38.487 -0.216 0.000 1.446 57 N HN -0.186 8.129 8.380 -0.107 0.000 0.501 58 D N -0.700 119.641 120.400 -0.099 0.000 2.277 58 D HA 0.090 4.702 4.640 -0.046 0.000 0.209 58 D C -0.463 175.800 176.300 -0.061 0.000 0.970 58 D CA 1.570 55.532 54.000 -0.063 0.000 0.874 58 D CB 0.553 41.321 40.800 -0.053 0.000 0.982 58 D HN 0.147 8.444 8.370 -0.122 0.000 0.504 59 K N 0.000 120.352 120.400 -0.080 0.000 2.780 59 K HA 0.000 4.288 4.320 -0.054 0.000 0.191 59 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 59 K CB 0.000 32.452 32.500 -0.081 0.000 1.064 59 K HN 0.000 8.190 8.250 -0.100 0.000 0.543