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 2yrk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGTD GTKPECTLCG VKYSARLSIR DHIFSKQHIS KVRETVGSQL DATA SEQUENCE DREKD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 0.076 115.776 115.700 -0.000 0.000 2.536 2 S HA 0.408 4.878 4.470 -0.000 0.000 0.287 2 S C 0.210 174.810 174.600 -0.000 0.000 1.101 2 S CA 0.026 58.226 58.200 -0.000 0.000 0.950 2 S CB 2.517 65.717 63.200 -0.000 0.000 1.056 2 S HN -0.003 8.307 8.310 -0.000 0.000 0.481 3 S N 1.704 117.403 115.700 -0.000 0.000 2.387 3 S HA 0.124 4.594 4.470 -0.000 0.000 0.221 3 S C -0.120 174.480 174.600 -0.000 0.000 1.041 3 S CA 0.111 58.311 58.200 -0.000 0.000 0.959 3 S CB 0.545 63.744 63.200 -0.000 0.000 0.843 3 S HN 0.283 8.593 8.310 -0.000 0.000 0.488 4 G N 0.949 109.748 108.800 -0.000 0.000 2.528 4 G HA2 0.127 4.087 3.960 -0.000 0.000 0.681 4 G HA3 0.127 4.087 3.960 -0.000 0.000 0.681 4 G C -1.741 173.159 174.900 -0.000 0.000 1.340 4 G CA -0.854 44.245 45.100 -0.000 0.000 0.855 4 G HN -0.063 8.227 8.290 -0.000 0.000 0.649 5 S N 0.773 116.473 115.700 -0.000 0.000 2.726 5 S HA 0.389 4.859 4.470 -0.000 0.000 0.308 5 S C -0.493 174.107 174.600 -0.000 0.000 1.115 5 S CA -0.847 57.353 58.200 -0.000 0.000 0.965 5 S CB 2.326 65.526 63.200 -0.000 0.000 1.145 5 S HN -0.139 8.171 8.310 0.000 0.000 0.532 6 S N -0.532 115.168 115.700 -0.000 0.000 2.472 6 S HA 0.211 4.681 4.470 0.000 0.000 0.303 6 S C -0.206 174.395 174.600 0.000 0.000 1.099 6 S CA -0.170 58.030 58.200 -0.000 0.000 1.077 6 S CB 0.305 63.505 63.200 -0.000 0.000 1.031 6 S HN 0.148 8.458 8.310 -0.000 0.000 0.487 7 G N 3.751 112.552 108.800 0.001 0.000 4.904 7 G HA2 0.180 4.141 3.960 0.001 0.000 0.265 7 G HA3 0.180 4.141 3.960 0.001 0.000 0.265 7 G C -1.472 173.428 174.900 0.001 0.000 1.227 7 G CA 0.804 45.905 45.100 0.001 0.000 0.926 7 G HN 0.218 8.508 8.290 0.001 0.000 0.581 8 G N 1.321 110.122 108.800 0.001 0.000 1.932 8 G HA2 -0.108 3.853 3.960 0.002 0.000 0.260 8 G HA3 -0.108 3.853 3.960 0.002 0.000 0.260 8 G C -1.559 173.342 174.900 0.001 0.000 1.708 8 G CA 0.256 45.356 45.100 0.002 0.000 0.912 8 G HN -0.442 7.849 8.290 0.001 0.000 0.710 9 T N -0.169 114.386 114.554 0.001 0.000 2.907 9 T HA 0.184 4.535 4.350 0.000 0.000 0.284 9 T C -0.669 174.032 174.700 0.002 0.000 1.004 9 T CA -0.559 61.541 62.100 0.001 0.000 1.063 9 T CB 1.389 70.257 68.868 0.000 0.000 0.992 9 T HN -0.083 8.158 8.240 0.002 0.000 0.483 10 D N 2.895 123.296 120.400 0.001 0.000 2.990 10 D HA 0.162 4.804 4.640 0.003 0.000 0.227 10 D C -0.695 175.606 176.300 0.001 0.000 1.249 10 D CA 0.482 54.483 54.000 0.002 0.000 0.891 10 D CB 2.193 42.994 40.800 0.003 0.000 1.647 10 D HN 0.025 8.395 8.370 0.000 0.000 0.530 11 G N 0.402 109.203 108.800 0.002 0.000 3.405 11 G HA2 -0.029 3.931 3.960 0.001 0.000 0.237 11 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.237 11 G C -0.137 174.763 174.900 0.001 0.000 3.921 11 G CA 0.023 45.123 45.100 -0.000 0.000 0.434 11 G HN -0.141 8.152 8.290 0.004 0.000 0.286 12 T N -1.489 113.070 114.554 0.007 0.000 3.332 12 T HA -0.026 4.330 4.350 0.010 0.000 0.246 12 T C 0.133 174.843 174.700 0.016 0.000 0.943 12 T CA -1.190 60.918 62.100 0.013 0.000 0.922 12 T CB -0.114 68.767 68.868 0.021 0.000 1.086 12 T HN -0.252 7.993 8.240 0.009 0.000 0.590 13 K N 2.424 122.825 120.400 0.003 0.000 2.586 13 K HA -0.108 4.219 4.320 0.012 0.000 0.280 13 K C -0.935 175.667 176.600 0.004 0.000 0.972 13 K CA -0.370 55.916 56.287 -0.001 0.000 1.040 13 K CB -0.314 32.172 32.500 -0.024 0.000 0.870 13 K HN -0.351 7.788 8.250 -0.004 0.108 0.497 14 P HA -0.016 4.545 4.420 0.235 0.000 0.266 14 P C -1.789 175.425 177.300 -0.142 0.000 1.419 14 P CA 0.082 63.279 63.100 0.161 0.000 1.112 14 P CB -0.927 30.925 31.700 0.255 0.000 1.438 15 E N 0.708 120.651 120.200 -0.429 0.000 2.446 15 E HA 0.116 3.613 4.350 -1.566 -0.086 0.276 15 E C -1.935 174.174 176.600 -0.819 0.000 0.969 15 E CA -1.781 54.059 56.400 -0.934 0.000 0.800 15 E CB 2.950 32.400 29.700 -0.416 0.000 1.341 15 E HN -0.425 7.853 8.360 -0.136 0.000 0.460 16 C N 2.426 121.304 119.300 -0.704 0.000 2.955 16 C HA 0.306 4.769 4.460 0.004 0.000 0.262 16 C C 0.817 175.756 174.990 -0.085 0.000 1.279 16 C CA -1.337 57.572 59.018 -0.182 0.000 1.615 16 C CB -2.287 25.449 27.740 -0.007 0.000 1.755 16 C HN 0.479 8.258 8.230 -0.752 0.000 0.452 17 T N 5.123 119.635 114.554 -0.070 0.000 2.792 17 T HA -0.317 3.995 4.350 -0.063 0.000 0.268 17 T C 0.781 175.474 174.700 -0.011 0.000 1.059 17 T CA 3.290 65.365 62.100 -0.042 0.000 1.136 17 T CB -0.136 68.717 68.868 -0.024 0.000 0.846 17 T HN 0.375 8.570 8.240 -0.075 0.000 0.489 18 L N -2.062 119.174 121.223 0.021 0.000 2.044 18 L HA -0.129 4.214 4.340 0.005 0.000 0.205 18 L C 0.374 177.250 176.870 0.010 0.000 1.075 18 L CA 2.695 57.547 54.840 0.019 0.000 0.747 18 L CB 0.499 42.579 42.059 0.035 0.000 0.903 18 L HN -0.199 8.009 8.230 0.045 0.049 0.435 19 C N -3.440 115.890 119.300 0.050 0.000 2.855 19 C HA 0.133 4.609 4.460 0.026 0.000 0.279 19 C C 0.408 175.416 174.990 0.031 0.000 1.270 19 C CA -1.147 57.910 59.018 0.065 0.000 1.702 19 C CB -0.483 27.377 27.740 0.200 0.000 1.949 19 C HN -0.288 7.912 8.230 0.090 0.083 0.618 20 G N 0.937 109.726 108.800 -0.018 0.000 2.337 20 G HA2 -0.386 3.527 3.960 -0.079 0.000 0.290 20 G HA3 -0.386 3.553 3.960 -0.034 0.000 0.290 20 G C -0.579 174.274 174.900 -0.079 0.000 1.003 20 G CA 1.017 46.085 45.100 -0.054 0.000 0.825 20 G HN 0.351 8.379 8.290 -0.018 0.252 0.509 21 V N -0.784 119.057 119.914 -0.122 0.000 2.217 21 V HA -0.045 4.029 4.120 -0.077 0.000 0.264 21 V C -1.229 174.631 176.094 -0.389 0.000 1.107 21 V CA -1.249 60.961 62.300 -0.150 0.000 0.913 21 V CB -0.168 31.645 31.823 -0.016 0.000 1.153 21 V HN -0.796 7.289 8.190 -0.119 0.034 0.469 22 K N 7.477 127.692 120.400 -0.308 0.000 2.361 22 K HA -0.222 3.726 4.320 -0.619 0.000 0.283 22 K C -0.379 176.064 176.600 -0.262 0.000 1.078 22 K CA -0.186 55.871 56.287 -0.383 0.000 1.041 22 K CB -0.615 31.766 32.500 -0.198 0.000 0.932 22 K HN -0.133 8.002 8.250 -0.191 0.000 0.462 23 Y N 5.768 126.008 120.300 -0.100 0.000 2.683 23 Y HA -0.226 4.285 4.550 -0.065 0.000 0.340 23 Y C -0.180 175.701 175.900 -0.031 0.000 1.245 23 Y CA -0.485 57.574 58.100 -0.068 0.000 1.485 23 Y CB 0.026 38.450 38.460 -0.061 0.000 1.328 23 Y HN -0.454 7.063 8.280 -1.272 0.000 0.603 24 S N 0.888 116.674 115.700 0.143 0.000 2.584 24 S HA 0.015 4.516 4.470 0.052 0.000 0.273 24 S C 0.714 175.358 174.600 0.073 0.000 1.311 24 S CA -1.081 57.165 58.200 0.077 0.000 1.034 24 S CB 0.991 64.226 63.200 0.058 0.000 0.939 24 S HN -0.086 8.323 8.310 0.165 0.000 0.513 25 A N 4.151 126.999 122.820 0.047 0.000 2.038 25 A HA -0.241 4.105 4.320 0.042 0.000 0.224 25 A C 0.720 178.326 177.584 0.036 0.000 1.190 25 A CA 2.660 54.720 52.037 0.038 0.000 0.668 25 A CB -0.271 18.744 19.000 0.024 0.000 0.820 25 A HN 0.552 8.723 8.150 0.036 0.000 0.474 26 R N -2.396 118.125 120.500 0.035 0.000 2.052 26 R HA -0.076 4.274 4.340 0.017 0.000 0.224 26 R C 0.854 177.168 176.300 0.024 0.000 1.149 26 R CA 1.053 57.167 56.100 0.024 0.000 0.962 26 R CB -0.204 30.108 30.300 0.020 0.000 0.856 26 R HN -0.277 7.975 8.270 0.038 0.040 0.433 27 L N -2.508 118.738 121.223 0.039 0.000 2.484 27 L HA -0.257 4.088 4.340 0.008 0.000 0.297 27 L C -1.032 175.834 176.870 -0.006 0.000 1.292 27 L CA 1.712 56.569 54.840 0.028 0.000 0.827 27 L CB 0.603 42.707 42.059 0.076 0.000 1.077 27 L HN -0.295 7.965 8.230 0.050 0.000 0.560 28 S N -2.367 113.276 115.700 -0.095 0.000 2.588 28 S HA 0.228 4.636 4.470 -0.104 0.000 0.275 28 S C 0.099 174.463 174.600 -0.392 0.000 1.130 28 S CA -1.014 57.090 58.200 -0.160 0.000 0.855 28 S CB 2.281 65.426 63.200 -0.092 0.000 1.116 28 S HN -0.349 7.902 8.310 -0.098 0.000 0.472 29 I N 4.059 124.380 120.570 -0.415 0.000 2.194 29 I HA -0.453 3.035 4.170 -1.135 0.000 0.246 29 I C 0.453 176.427 176.117 -0.238 0.000 1.093 29 I CA 3.185 64.188 61.300 -0.495 0.000 1.355 29 I CB 0.350 38.265 38.000 -0.141 0.000 1.046 29 I HN 0.482 8.559 8.210 -0.222 0.000 0.413 30 R N -1.245 119.195 120.500 -0.099 0.000 2.070 30 R HA -0.254 4.194 4.340 0.181 0.000 0.232 30 R C 1.981 178.344 176.300 0.104 0.000 1.138 30 R CA 3.742 59.880 56.100 0.064 0.000 0.936 30 R CB -1.754 28.536 30.300 -0.016 0.000 0.839 30 R HN 0.230 8.424 8.270 -0.110 0.010 0.429 31 D N -4.741 115.641 120.400 -0.030 0.000 2.172 31 D HA -0.241 4.393 4.640 -0.010 0.000 0.196 31 D C 1.125 177.458 176.300 0.054 0.000 0.999 31 D CA 2.972 56.970 54.000 -0.004 0.000 0.856 31 D CB -0.692 40.087 40.800 -0.035 0.000 0.934 31 D HN 0.303 8.623 8.370 -0.083 0.000 0.453 32 H N -1.247 117.743 119.070 -0.134 0.000 2.260 32 H HA -0.135 4.422 4.556 0.001 0.000 0.304 32 H C 1.922 177.204 175.328 -0.077 0.000 1.059 32 H CA 2.664 58.654 56.048 -0.098 0.000 1.305 32 H CB 1.154 30.759 29.762 -0.262 0.000 1.388 32 H HN -0.523 7.601 8.280 -0.077 0.110 0.496 33 I N -4.134 116.220 120.570 -0.360 0.000 2.479 33 I HA -0.368 2.924 4.170 -1.463 0.000 0.258 33 I C 0.519 176.374 176.117 -0.436 0.000 1.165 33 I CA 2.939 63.779 61.300 -0.766 0.000 1.422 33 I CB -0.371 37.208 38.000 -0.702 0.000 1.087 33 I HN -0.446 7.659 8.210 -0.176 0.000 0.441 34 F N -0.881 118.934 119.950 -0.225 0.000 2.777 34 F HA 0.075 4.535 4.527 -0.112 0.000 0.291 34 F C -0.970 174.773 175.800 -0.095 0.000 1.187 34 F CA 0.412 58.335 58.000 -0.128 0.000 1.406 34 F CB -0.280 38.661 39.000 -0.097 0.000 0.982 34 F HN -0.376 7.928 8.300 0.102 0.057 0.509 35 S N -0.849 114.839 115.700 -0.020 0.000 2.575 35 S HA 0.234 4.722 4.470 0.030 0.000 0.278 35 S C -0.061 174.521 174.600 -0.029 0.000 1.139 35 S CA -1.105 57.091 58.200 -0.006 0.000 0.954 35 S CB 2.111 65.314 63.200 0.005 0.000 1.054 35 S HN -0.321 7.806 8.310 -0.121 0.110 0.483 36 K N 6.731 127.127 120.400 -0.005 0.000 2.148 36 K HA -0.525 3.788 4.320 -0.011 0.000 0.213 36 K C 1.503 178.098 176.600 -0.010 0.000 1.050 36 K CA 4.403 60.687 56.287 -0.006 0.000 0.932 36 K CB -0.236 32.266 32.500 0.003 0.000 0.717 36 K HN 0.617 8.872 8.250 0.008 0.000 0.462 37 Q N -3.283 116.516 119.800 -0.001 0.000 2.082 37 Q HA -0.324 4.031 4.340 0.026 0.000 0.211 37 Q C 2.409 178.401 176.000 -0.013 0.000 1.002 37 Q CA 3.452 59.265 55.803 0.016 0.000 0.868 37 Q CB -0.534 28.245 28.738 0.068 0.000 0.931 37 Q HN 0.404 8.669 8.270 0.008 0.009 0.414 38 H N -1.144 117.783 119.070 -0.238 0.000 2.294 38 H HA -0.151 4.329 4.556 -0.128 0.000 0.306 38 H C 2.232 177.484 175.328 -0.126 0.000 1.065 38 H CA 3.003 58.892 56.048 -0.266 0.000 1.343 38 H CB 0.254 29.662 29.762 -0.589 0.000 1.396 38 H HN -0.076 8.046 8.280 -0.117 0.088 0.506 39 I N -0.769 119.842 120.570 0.068 0.000 2.103 39 I HA -0.660 3.564 4.170 0.090 0.000 0.241 39 I C 1.820 177.902 176.117 -0.059 0.000 1.036 39 I CA 4.172 65.486 61.300 0.022 0.000 1.300 39 I CB -0.498 37.500 38.000 -0.004 0.000 1.010 39 I HN -0.574 7.689 8.210 0.088 0.000 0.406 40 S N -1.170 114.500 115.700 -0.050 0.000 2.380 40 S HA -0.491 3.957 4.470 -0.036 0.000 0.229 40 S C 1.980 176.537 174.600 -0.071 0.000 1.050 40 S CA 3.823 61.995 58.200 -0.047 0.000 1.100 40 S CB -0.406 62.777 63.200 -0.029 0.000 0.984 40 S HN 0.265 8.447 8.310 -0.034 0.108 0.434 41 K N -0.237 120.098 120.400 -0.108 0.000 2.103 41 K HA -0.228 4.046 4.320 -0.077 0.000 0.207 41 K C 2.346 178.862 176.600 -0.139 0.000 1.048 41 K CA 2.758 58.971 56.287 -0.124 0.000 0.930 41 K CB -0.469 31.937 32.500 -0.158 0.000 0.716 41 K HN -0.472 7.710 8.250 -0.114 0.000 0.444 42 V N -1.323 118.480 119.914 -0.186 0.000 2.667 42 V HA -0.303 3.745 4.120 -0.119 0.000 0.252 42 V C 2.207 178.263 176.094 -0.063 0.000 1.065 42 V CA 3.170 65.395 62.300 -0.125 0.000 1.083 42 V CB -0.605 31.161 31.823 -0.095 0.000 0.692 42 V HN -0.108 7.818 8.190 -0.233 0.124 0.468 43 R N -1.848 118.618 120.500 -0.056 0.000 2.127 43 R HA -0.103 4.219 4.340 -0.030 0.000 0.217 43 R C 2.350 178.631 176.300 -0.032 0.000 1.074 43 R CA 1.709 57.788 56.100 -0.036 0.000 0.991 43 R CB -0.177 30.105 30.300 -0.030 0.000 0.895 43 R HN -0.091 7.977 8.270 -0.069 0.161 0.450 44 E N -1.531 118.646 120.200 -0.037 0.000 2.057 44 E HA -0.082 4.254 4.350 -0.023 0.000 0.190 44 E C 1.347 177.930 176.600 -0.028 0.000 0.969 44 E CA 1.660 58.043 56.400 -0.029 0.000 0.812 44 E CB -0.194 29.489 29.700 -0.028 0.000 0.777 44 E HN -0.029 8.214 8.360 -0.048 0.088 0.455 45 T N -1.170 113.362 114.554 -0.037 0.000 2.736 45 T HA -0.287 4.046 4.350 -0.027 0.000 0.265 45 T C 0.994 175.681 174.700 -0.023 0.000 1.031 45 T CA 2.931 65.012 62.100 -0.032 0.000 1.155 45 T CB 0.405 69.248 68.868 -0.042 0.000 0.849 45 T HN -0.174 7.929 8.240 -0.049 0.107 0.471 46 V N -2.500 117.400 119.914 -0.022 0.000 2.911 46 V HA 0.198 4.310 4.120 -0.013 0.000 0.237 46 V C -1.048 175.037 176.094 -0.014 0.000 1.156 46 V CA -0.064 62.226 62.300 -0.016 0.000 1.180 46 V CB 1.885 33.700 31.823 -0.014 0.000 0.932 46 V HN -0.495 7.655 8.190 -0.028 0.023 0.483 47 G N -1.860 106.930 108.800 -0.016 0.000 2.465 47 G HA2 -0.186 3.807 3.960 -0.015 0.000 0.681 47 G HA3 -0.186 3.767 3.960 -0.012 0.000 0.681 47 G C -1.929 172.963 174.900 -0.013 0.000 1.340 47 G CA -0.360 44.731 45.100 -0.014 0.000 0.884 47 G HN -0.749 7.447 8.290 -0.020 0.082 0.650 48 S N -0.047 115.645 115.700 -0.012 0.000 2.506 48 S HA -0.089 4.374 4.470 -0.012 0.000 0.230 48 S C -0.019 174.576 174.600 -0.009 0.000 1.066 48 S CA 0.662 58.855 58.200 -0.011 0.000 0.940 48 S CB 0.579 63.772 63.200 -0.011 0.000 0.818 48 S HN 0.344 8.647 8.310 -0.012 0.000 0.518 49 Q N 1.522 121.318 119.800 -0.008 0.000 2.304 49 Q HA -0.149 4.187 4.340 -0.006 0.000 0.315 49 Q C -0.536 175.460 176.000 -0.006 0.000 1.075 49 Q CA 0.271 56.070 55.803 -0.006 0.000 0.988 49 Q CB 0.474 29.209 28.738 -0.006 0.000 1.146 49 Q HN -0.176 8.089 8.270 -0.008 0.000 0.383 50 L N -0.825 120.395 121.223 -0.005 0.000 2.476 50 L HA 0.036 4.373 4.340 -0.005 0.000 0.255 50 L C -0.339 176.528 176.870 -0.004 0.000 1.218 50 L CA -0.368 54.470 54.840 -0.005 0.000 0.819 50 L CB 0.386 42.443 42.059 -0.004 0.000 1.119 50 L HN -0.056 8.171 8.230 -0.005 0.000 0.485 51 D N -1.626 118.772 120.400 -0.004 0.000 2.283 51 D HA 0.033 4.671 4.640 -0.003 0.000 0.248 51 D C 0.142 176.440 176.300 -0.003 0.000 1.072 51 D CA -0.723 53.275 54.000 -0.003 0.000 0.929 51 D CB 0.969 41.767 40.800 -0.003 0.000 1.182 51 D HN -0.132 8.236 8.370 -0.004 0.000 0.433 52 R N 0.004 120.502 120.500 -0.003 0.000 2.154 52 R HA -0.359 3.980 4.340 -0.002 0.000 0.236 52 R C 0.345 176.643 176.300 -0.002 0.000 1.121 52 R CA 2.369 58.468 56.100 -0.002 0.000 0.915 52 R CB 0.099 30.398 30.300 -0.002 0.000 0.856 52 R HN 0.215 8.484 8.270 -0.003 0.000 0.431 53 E N -0.878 119.321 120.200 -0.002 0.000 2.175 53 E HA 0.027 4.376 4.350 -0.002 0.000 0.278 53 E C -1.123 175.476 176.600 -0.002 0.000 0.969 53 E CA -0.405 55.994 56.400 -0.002 0.000 0.796 53 E CB 0.874 30.573 29.700 -0.001 0.000 1.104 53 E HN -0.032 8.327 8.360 -0.002 0.000 0.395 54 K N 2.327 122.726 120.400 -0.002 0.000 2.118 54 K HA 0.096 4.415 4.320 -0.002 0.000 0.264 54 K C -0.453 176.146 176.600 -0.001 0.000 1.000 54 K CA -0.484 55.802 56.287 -0.002 0.000 0.929 54 K CB 0.882 33.381 32.500 -0.002 0.000 1.021 54 K HN 0.080 8.329 8.250 -0.002 0.000 0.463 55 D N 0.000 120.399 120.400 -0.001 0.000 6.856 55 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 55 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 55 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 55 D HN 0.000 8.369 8.370 -0.002 0.000 0.683