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 1ro4_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 0.000 177.578 177.584 -0.011 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 -0.012 0.000 0.831 3 S N 2.682 118.375 115.700 -0.010 0.000 2.582 3 S HA 0.254 4.718 4.470 -0.010 0.000 0.249 3 S C -0.115 174.477 174.600 -0.013 0.000 1.072 3 S CA -0.187 58.007 58.200 -0.010 0.000 1.115 3 S CB 0.531 63.726 63.200 -0.009 0.000 0.790 3 S HN 0.327 8.631 8.310 -0.010 0.000 0.459 4 T N -1.971 112.573 114.554 -0.016 0.000 3.039 4 T HA 0.068 4.407 4.350 -0.018 0.000 0.250 4 T C 0.532 175.218 174.700 -0.023 0.000 1.052 4 T CA 0.100 62.189 62.100 -0.019 0.000 1.125 4 T CB 0.347 69.202 68.868 -0.022 0.000 0.908 4 T HN -0.365 7.771 8.240 -0.015 0.095 0.473 5 S N 2.322 118.009 115.700 -0.022 0.000 2.549 5 S HA -0.009 4.443 4.470 -0.031 0.000 0.279 5 S C 0.733 175.321 174.600 -0.020 0.000 1.321 5 S CA -0.262 57.923 58.200 -0.024 0.000 1.054 5 S CB 0.835 64.022 63.200 -0.022 0.000 0.899 5 S HN -0.110 8.188 8.310 -0.019 0.000 0.497 6 R N 5.419 125.906 120.500 -0.022 0.000 2.109 6 R HA -0.199 4.132 4.340 -0.015 0.000 0.227 6 R C 0.105 176.398 176.300 -0.011 0.000 1.132 6 R CA 2.512 58.602 56.100 -0.016 0.000 0.907 6 R CB 0.220 30.509 30.300 -0.018 0.000 0.825 6 R HN 0.597 8.850 8.270 -0.028 0.000 0.432 7 L N -5.823 115.394 121.223 -0.010 0.000 1.848 7 L HA 0.057 4.394 4.340 -0.006 0.000 0.113 7 L C -1.218 175.649 176.870 -0.005 0.000 1.456 7 L CA -0.101 54.736 54.840 -0.006 0.000 1.065 7 L CB 1.025 43.083 42.059 -0.002 0.000 2.149 7 L HN -0.309 7.913 8.230 -0.013 0.000 0.462 8 D N -0.283 120.115 120.400 -0.003 0.000 2.882 8 D HA -0.193 4.448 4.640 0.002 0.000 0.229 8 D C -1.187 175.115 176.300 0.002 0.000 1.167 8 D CA 0.928 54.928 54.000 -0.001 0.000 0.759 8 D CB -0.015 40.782 40.800 -0.005 0.000 1.088 8 D HN -0.150 8.219 8.370 -0.002 0.000 0.425 9 A N -1.889 120.933 122.820 0.003 0.000 2.312 9 A HA 0.095 4.417 4.320 0.004 0.000 0.326 9 A C -0.480 177.108 177.584 0.007 0.000 1.172 9 A CA -0.238 51.801 52.037 0.004 0.000 0.821 9 A CB 1.215 20.216 19.000 0.002 0.000 1.166 9 A HN -0.411 7.700 8.150 0.002 0.041 0.493 10 L N 2.281 123.509 121.223 0.008 0.000 2.358 10 L HA 0.498 4.845 4.340 0.011 0.000 0.268 10 L C -0.761 176.115 176.870 0.010 0.000 1.032 10 L CA -2.940 51.906 54.840 0.010 0.000 0.805 10 L CB -1.356 40.710 42.059 0.011 0.000 1.253 10 L HN -0.245 7.989 8.230 0.007 0.000 0.452 11 P HA 0.031 4.457 4.420 0.010 0.000 0.288 11 P C -0.816 176.490 177.300 0.010 0.000 1.291 11 P CA -0.592 62.514 63.100 0.011 0.000 0.766 11 P CB 0.643 32.352 31.700 0.015 0.000 1.242 12 R N -1.479 119.026 120.500 0.009 0.000 2.438 12 R HA 0.071 4.414 4.340 0.006 0.000 0.287 12 R C -0.036 176.271 176.300 0.011 0.000 1.077 12 R CA -0.646 55.458 56.100 0.008 0.000 1.034 12 R CB 0.090 30.394 30.300 0.005 0.000 0.993 12 R HN 0.161 8.437 8.270 0.010 0.000 0.459 13 V N 4.637 124.557 119.914 0.010 0.000 2.568 13 V HA -0.198 3.930 4.120 0.013 0.000 0.270 13 V C 0.006 176.110 176.094 0.017 0.000 0.963 13 V CA 0.975 63.282 62.300 0.012 0.000 1.161 13 V CB -0.237 31.592 31.823 0.010 0.000 0.969 13 V HN 0.243 8.438 8.190 0.008 0.000 0.464 14 T N 3.078 117.644 114.554 0.021 0.000 0.541 14 T HA -0.381 3.988 4.350 0.031 0.000 0.774 14 T C -1.048 173.672 174.700 0.034 0.000 0.992 14 T CA 0.758 62.876 62.100 0.030 0.000 4.077 14 T CB -0.364 68.524 68.868 0.034 0.000 2.303 14 T HN -0.484 7.768 8.240 0.020 0.000 0.398 15 C N 2.813 122.145 119.300 0.054 0.000 2.637 15 C HA 0.125 4.610 4.460 0.042 0.000 0.418 15 C C 0.591 175.594 174.990 0.021 0.000 1.319 15 C CA -2.052 57.000 59.018 0.057 0.000 1.949 15 C CB 1.653 29.474 27.740 0.134 0.000 2.639 15 C HN 0.091 8.362 8.230 0.068 0.000 0.594 16 P HA -0.048 4.362 4.420 -0.017 0.000 0.222 16 P C -0.682 176.580 177.300 -0.062 0.000 1.147 16 P CA 1.745 64.829 63.100 -0.027 0.000 0.790 16 P CB 0.173 31.855 31.700 -0.029 0.000 0.780 17 N N -3.484 115.146 118.700 -0.118 0.000 2.210 17 N HA 0.053 4.691 4.740 -0.169 0.000 0.203 17 N C -1.893 173.406 175.510 -0.352 0.000 1.175 17 N CA 0.462 53.362 53.050 -0.249 0.000 0.894 17 N CB 2.395 40.671 38.487 -0.353 0.000 1.041 17 N HN -0.768 7.509 8.380 -0.093 0.047 0.506 18 H N -2.243 116.826 119.070 -0.002 0.000 2.716 18 H HA 0.320 4.876 4.556 -0.000 0.000 0.260 18 H C -1.739 173.590 175.328 0.001 0.000 1.280 18 H CA -2.618 53.430 56.048 -0.000 0.000 1.506 18 H CB 1.358 31.120 29.762 0.000 0.000 1.514 18 H HN -0.244 7.899 8.280 -0.010 0.131 0.502 19 P HA -0.133 4.315 4.420 0.047 0.000 0.218 19 P C 0.354 177.688 177.300 0.057 0.000 1.148 19 P CA 1.769 64.904 63.100 0.059 0.000 0.822 19 P CB 0.336 32.059 31.700 0.038 0.000 0.784 20 D N -0.804 119.635 120.400 0.065 0.000 2.234 20 D HA -0.123 4.534 4.640 0.029 0.000 0.205 20 D C -0.734 175.582 176.300 0.027 0.000 0.962 20 D CA 1.969 55.992 54.000 0.038 0.000 0.855 20 D CB -0.231 40.586 40.800 0.029 0.000 0.951 20 D HN 0.224 8.629 8.370 0.089 0.018 0.500 21 A N -1.037 121.809 122.820 0.044 0.000 2.539 21 A HA 0.152 4.461 4.320 -0.018 0.000 0.306 21 A C -0.348 177.257 177.584 0.034 0.000 1.392 21 A CA -0.534 51.509 52.037 0.010 0.000 1.060 21 A CB -0.855 18.117 19.000 -0.046 0.000 1.134 21 A HN -0.303 7.769 8.150 0.097 0.136 0.542 22 I N 2.530 123.112 120.570 0.020 0.000 2.382 22 I HA -0.106 4.081 4.170 0.029 0.000 0.297 22 I C -1.090 175.042 176.117 0.025 0.000 1.172 22 I CA -1.133 60.181 61.300 0.024 0.000 1.825 22 I CB -2.051 35.959 38.000 0.017 0.000 1.509 22 I HN -0.298 7.918 8.210 0.010 0.000 0.842 23 L N 4.722 125.965 121.223 0.033 0.000 3.163 23 L HA -0.396 4.151 4.340 0.038 -0.184 0.327 23 L C 0.358 177.249 176.870 0.035 0.000 1.030 23 L CA 1.626 56.488 54.840 0.036 0.000 0.897 23 L CB -0.901 41.180 42.059 0.036 0.000 1.389 23 L HN -0.374 7.832 8.230 0.040 0.048 0.530 24 V N 3.361 123.298 119.914 0.039 0.000 3.264 24 V HA -0.011 4.126 4.120 0.029 0.000 0.304 24 V C 0.051 176.173 176.094 0.046 0.000 1.086 24 V CA -0.644 61.678 62.300 0.037 0.000 1.090 24 V CB 0.726 32.569 31.823 0.034 0.000 1.112 24 V HN 0.525 8.668 8.190 0.041 0.072 0.472 25 E N 1.964 122.187 120.200 0.038 0.000 2.313 25 E HA -0.094 4.282 4.350 0.044 0.000 0.276 25 E C -0.700 175.926 176.600 0.044 0.000 1.031 25 E CA 0.549 56.972 56.400 0.039 0.000 0.857 25 E CB 0.786 30.503 29.700 0.028 0.000 1.040 25 E HN 0.274 8.652 8.360 0.030 0.000 0.408 26 D N 0.274 120.708 120.400 0.056 0.000 4.044 26 D HA -0.351 4.609 4.640 0.072 -0.277 0.242 26 D C -0.216 176.126 176.300 0.070 0.000 1.076 26 D CA 1.490 55.523 54.000 0.056 0.000 1.171 26 D CB -0.294 40.518 40.800 0.020 0.000 0.866 26 D HN 0.280 8.634 8.370 0.059 0.051 0.413 27 Y N 4.635 124.939 120.300 0.006 0.000 2.783 27 Y HA -0.346 4.206 4.550 0.004 0.000 0.359 27 Y C -0.410 175.492 175.900 0.004 0.000 1.220 27 Y CA 1.284 59.387 58.100 0.005 0.000 1.649 27 Y CB -0.325 38.139 38.460 0.007 0.000 1.273 27 Y HN 0.348 8.669 8.280 0.239 0.103 0.506 28 R N 4.251 124.537 120.500 -0.356 0.000 3.502 28 R HA -0.390 3.810 4.340 -0.234 0.000 0.266 28 R C -0.994 175.123 176.300 -0.306 0.000 1.077 28 R CA 0.640 56.494 56.100 -0.410 0.000 0.718 28 R CB -3.288 26.600 30.300 -0.687 0.000 1.120 28 R HN 0.414 8.600 8.270 -0.140 0.000 0.457 29 A N -7.020 115.702 122.820 -0.164 0.000 3.687 29 A HA -0.202 4.223 4.320 -0.051 -0.135 0.216 29 A C -1.160 176.394 177.584 -0.049 0.000 1.290 29 A CA 0.407 52.391 52.037 -0.088 0.000 0.910 29 A CB -0.885 18.062 19.000 -0.088 0.000 1.026 29 A HN -0.158 7.814 8.150 -0.121 0.106 0.619 30 G N -3.798 105.000 108.800 -0.002 0.000 3.359 30 G HA2 0.006 4.008 3.960 0.070 0.000 0.187 30 G HA3 0.006 4.090 3.960 0.206 0.000 0.187 30 G C -1.259 173.709 174.900 0.113 0.000 1.294 30 G CA -0.396 44.764 45.100 0.099 0.000 0.769 30 G HN -0.190 7.958 8.290 -0.011 0.136 0.733 31 D N 0.967 121.464 120.400 0.162 0.000 2.390 31 D HA 0.038 4.723 4.640 0.075 0.000 0.279 31 D C -0.298 176.067 176.300 0.108 0.000 1.193 31 D CA 0.450 54.512 54.000 0.103 0.000 1.112 31 D CB 1.830 42.672 40.800 0.071 0.000 1.182 31 D HN -0.109 8.407 8.370 0.243 0.000 0.569 32 M N 0.259 119.902 119.600 0.072 0.000 2.105 32 M HA 0.403 5.168 4.480 0.070 -0.243 0.350 32 M C -0.554 175.785 176.300 0.066 0.000 1.308 32 M CA 0.561 55.899 55.300 0.063 0.000 1.108 32 M CB 1.371 33.994 32.600 0.039 0.000 1.622 32 M HN 0.436 8.640 8.290 0.052 0.117 0.468 33 I N 5.887 126.514 120.570 0.095 0.000 2.339 33 I HA 0.605 5.079 4.170 0.047 -0.276 0.290 33 I C -1.866 174.287 176.117 0.061 0.000 0.994 33 I CA -3.305 58.054 61.300 0.098 0.000 1.191 33 I CB 2.832 40.964 38.000 0.220 0.000 1.343 33 I HN 0.879 9.053 8.210 0.101 0.096 0.458 34 C N 11.334 130.657 119.300 0.039 0.000 2.252 34 C HA 0.390 4.870 4.460 0.033 0.000 0.342 34 C C -1.185 173.807 174.990 0.004 0.000 1.110 34 C CA -3.497 55.543 59.018 0.036 0.000 1.581 34 C CB -0.016 27.771 27.740 0.079 0.000 2.087 34 C HN 0.442 8.764 8.230 0.022 -0.079 0.500 35 P HA -0.222 4.201 4.420 0.005 0.000 0.222 35 P C -0.332 176.910 177.300 -0.096 0.000 1.139 35 P CA 2.117 65.200 63.100 -0.028 0.000 0.790 35 P CB -0.186 31.497 31.700 -0.028 0.000 0.757 36 E N -2.201 117.878 120.200 -0.202 0.000 2.038 36 E HA -0.084 4.070 4.350 -0.327 0.000 0.190 36 E C 1.002 177.461 176.600 -0.235 0.000 0.967 36 E CA 1.314 57.442 56.400 -0.453 0.000 0.816 36 E CB 0.734 29.664 29.700 -1.283 0.000 0.784 36 E HN -0.036 8.133 8.360 -0.164 0.092 0.456 37 C N -4.126 115.170 119.300 -0.006 0.000 2.590 37 C HA 0.299 4.861 4.460 0.170 0.000 0.272 37 C C 1.460 176.482 174.990 0.053 0.000 1.338 37 C CA -0.025 59.097 59.018 0.175 0.000 1.746 37 C CB 3.392 31.300 27.740 0.279 0.000 2.020 37 C HN -0.502 7.743 8.230 0.025 0.000 0.531 38 G N 2.287 111.102 108.800 0.025 0.000 2.221 38 G HA2 -0.386 3.599 3.960 0.021 0.000 0.265 38 G HA3 -0.386 3.579 3.960 0.009 0.000 0.265 38 G C -0.644 174.216 174.900 -0.068 0.000 1.041 38 G CA 0.683 45.784 45.100 0.002 0.000 0.807 38 G HN 0.394 8.565 8.290 0.023 0.133 0.502 39 L N -3.676 117.525 121.223 -0.037 0.000 2.426 39 L HA 0.181 4.446 4.340 -0.125 0.000 0.271 39 L C -1.045 175.757 176.870 -0.113 0.000 1.169 39 L CA 0.346 55.138 54.840 -0.080 0.000 0.836 39 L CB 1.041 43.085 42.059 -0.025 0.000 1.112 39 L HN -1.093 7.130 8.230 0.018 0.018 0.465 40 V N 3.483 123.291 119.914 -0.178 0.000 2.328 40 V HA 0.642 4.906 4.120 -0.084 -0.194 0.278 40 V C -0.031 176.025 176.094 -0.063 0.000 1.021 40 V CA -1.026 61.184 62.300 -0.149 0.000 0.838 40 V CB 0.660 32.301 31.823 -0.303 0.000 0.999 40 V HN -0.062 8.012 8.190 -0.195 0.000 0.447 41 V N 6.662 126.566 119.914 -0.017 0.000 2.459 41 V HA 0.239 4.351 4.120 -0.013 0.000 0.295 41 V C -0.780 175.321 176.094 0.012 0.000 1.029 41 V CA -0.893 61.404 62.300 -0.004 0.000 0.874 41 V CB 1.237 33.060 31.823 0.001 0.000 0.985 41 V HN 0.582 8.659 8.190 -0.001 0.113 0.438 42 G N 4.603 113.409 108.800 0.010 0.000 2.406 42 G HA2 -0.211 3.758 3.960 0.014 0.000 0.680 42 G HA3 -0.211 3.764 3.960 0.025 0.000 0.680 42 G C -2.401 172.511 174.900 0.020 0.000 1.338 42 G CA -0.637 44.473 45.100 0.018 0.000 0.941 42 G HN -0.099 8.193 8.290 0.003 0.000 0.633 43 D N 0.782 121.194 120.400 0.019 0.000 2.400 43 D HA 0.014 4.774 4.640 0.026 -0.105 0.197 43 D C -0.320 175.990 176.300 0.017 0.000 1.295 43 D CA -0.248 53.764 54.000 0.020 0.000 0.878 43 D CB 1.473 42.282 40.800 0.015 0.000 1.659 43 D HN 0.041 8.421 8.370 0.018 0.000 0.546 44 R N 3.526 124.038 120.500 0.019 0.000 2.288 44 R HA -0.212 4.138 4.340 0.017 0.000 0.345 44 R C -0.785 175.523 176.300 0.015 0.000 1.094 44 R CA 0.543 56.653 56.100 0.016 0.000 0.897 44 R CB -1.501 28.806 30.300 0.013 0.000 2.636 44 R HN 0.432 8.716 8.270 0.023 0.000 0.491 45 V N 0.138 120.062 119.914 0.016 0.000 3.263 45 V HA 0.093 4.221 4.120 0.013 0.000 0.248 45 V C -0.200 175.902 176.094 0.014 0.000 1.145 45 V CA -0.007 62.302 62.300 0.015 0.000 1.107 45 V CB 0.703 32.537 31.823 0.018 0.000 0.797 45 V HN 0.036 8.237 8.190 0.018 0.000 0.467 46 I N -5.977 114.601 120.570 0.014 0.000 6.043 46 I HA -0.324 3.854 4.170 0.014 0.000 0.132 46 I C -1.481 174.645 176.117 0.015 0.000 1.696 46 I CA 0.205 61.513 61.300 0.013 0.000 2.423 46 I CB -1.432 36.575 38.000 0.011 0.000 3.182 46 I HN -0.364 7.855 8.210 0.015 0.000 0.278 47 D N -0.553 119.857 120.400 0.016 0.000 4.543 47 D HA -0.102 4.550 4.640 0.019 0.000 0.236 47 D C -0.690 175.620 176.300 0.017 0.000 1.047 47 D CA 0.961 54.972 54.000 0.019 0.000 1.254 47 D CB 0.369 41.182 40.800 0.021 0.000 0.762 47 D HN -0.086 8.254 8.370 0.017 0.039 0.381 48 V N 3.134 123.057 119.914 0.015 0.000 3.369 48 V HA 0.201 4.327 4.120 0.009 0.000 0.301 48 V C 0.194 176.296 176.094 0.012 0.000 1.184 48 V CA -0.473 61.834 62.300 0.011 0.000 1.013 48 V CB 1.555 33.383 31.823 0.007 0.000 1.230 48 V HN -0.216 7.983 8.190 0.016 0.000 0.464 49 G N 0.241 109.044 108.800 0.006 0.000 3.675 49 G HA2 -0.251 3.845 3.960 0.001 0.000 0.275 49 G HA3 -0.251 3.717 3.960 0.014 0.000 0.275 49 G C -1.047 173.853 174.900 0.000 0.000 1.648 49 G CA -0.186 44.917 45.100 0.006 0.000 1.093 49 G HN 0.206 8.497 8.290 0.001 0.000 0.617 50 S N 2.232 117.943 115.700 0.018 0.000 3.471 50 S HA -0.272 4.234 4.470 0.060 0.000 0.577 50 S C -0.881 173.712 174.600 -0.011 0.000 0.626 50 S CA 1.155 59.367 58.200 0.021 0.000 1.399 50 S CB -0.595 62.604 63.200 -0.001 0.000 0.984 50 S HN 0.132 8.460 8.310 0.029 0.000 0.905 51 E N 5.260 125.484 120.200 0.040 0.000 2.846 51 E HA 0.186 4.493 4.350 -0.073 0.000 0.211 51 E C 0.121 176.827 176.600 0.177 0.000 0.975 51 E CA -0.558 55.857 56.400 0.025 0.000 1.211 51 E CB 0.266 29.986 29.700 0.034 0.000 1.052 51 E HN 0.202 8.617 8.360 0.092 0.000 0.487 52 W N -0.208 121.096 121.300 0.006 0.000 1.739 52 W HA -0.436 4.225 4.660 0.001 0.000 0.293 52 W C 0.707 177.236 176.519 0.016 0.000 1.858 52 W CA 2.224 59.572 57.345 0.005 0.000 2.194 52 W CB -1.264 28.195 29.460 -0.002 0.000 0.951 52 W HN -0.063 8.292 8.180 0.291 0.000 0.448 53 R N 1.256 121.934 120.500 0.297 0.000 2.994 53 R HA -0.335 4.104 4.340 0.165 0.000 0.267 53 R C -1.223 175.161 176.300 0.140 0.000 0.914 53 R CA 1.043 57.248 56.100 0.175 0.000 0.668 53 R CB -1.809 28.569 30.300 0.130 0.000 1.524 53 R HN 0.132 8.603 8.270 0.368 0.020 0.478 54 T N -0.543 114.084 114.554 0.122 0.000 2.654 54 T HA 0.347 4.812 4.350 0.191 0.000 0.289 54 T C -1.390 173.405 174.700 0.158 0.000 1.062 54 T CA -1.400 60.760 62.100 0.099 0.000 1.041 54 T CB 1.646 70.444 68.868 -0.117 0.000 1.417 54 T HN -0.441 7.885 8.240 0.143 0.000 0.510 55 F N 0.951 120.876 119.950 -0.041 0.000 2.493 55 F HA 0.392 4.912 4.527 -0.012 0.000 0.329 55 F C -0.723 175.046 175.800 -0.050 0.000 1.126 55 F CA -0.880 57.102 58.000 -0.030 0.000 0.937 55 F CB 0.961 39.948 39.000 -0.022 0.000 1.146 55 F HN -0.229 8.014 8.300 -0.096 0.000 0.442 56 S N 3.017 118.683 115.700 -0.057 0.000 3.278 56 S HA -0.322 4.120 4.470 -0.047 0.000 0.857 56 S C -1.183 173.268 174.600 -0.250 0.000 1.108 56 S CA 0.643 58.766 58.200 -0.127 0.000 1.109 56 S CB 0.392 63.527 63.200 -0.109 0.000 0.774 56 S HN 0.424 8.766 8.310 0.053 0.000 0.261 57 N N 1.150 119.746 118.700 -0.174 0.000 2.457 57 N HA 0.181 4.717 4.740 -0.340 0.000 0.290 57 N C -0.753 174.660 175.510 -0.162 0.000 1.232 57 N CA -0.555 52.361 53.050 -0.223 0.000 0.852 57 N CB 1.702 40.094 38.487 -0.159 0.000 1.313 57 N HN -0.162 8.157 8.380 -0.102 0.000 0.522 58 D N -0.343 119.955 120.400 -0.170 0.000 2.766 58 D HA 0.171 4.758 4.640 -0.089 0.000 0.284 58 D C -0.512 175.749 176.300 -0.065 0.000 1.050 58 D CA 1.176 55.110 54.000 -0.110 0.000 0.945 58 D CB 1.075 41.801 40.800 -0.123 0.000 1.272 58 D HN 0.179 8.413 8.370 -0.227 0.000 0.482 59 K N 0.000 120.362 120.400 -0.063 0.000 2.780 59 K HA 0.000 4.322 4.320 0.004 0.000 0.191 59 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 59 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 59 K HN 0.000 8.182 8.250 -0.113 0.000 0.543