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 1prv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATIKDVAKR ANVSTTTVSH VINKTRFVAE ETRNAVWAAI KELHYSPSAV DATA SEQUENCE ARSLKV 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 M HA 0.000 4.495 4.480 0.024 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 A N 3.357 126.194 122.820 0.028 0.000 2.610 2 A HA 0.288 4.868 4.320 0.064 -0.222 0.291 2 A C -2.528 175.054 177.584 -0.003 0.000 1.086 2 A CA 0.053 52.128 52.037 0.063 0.000 0.677 2 A CB 2.385 21.466 19.000 0.136 0.000 1.278 2 A HN 0.097 8.253 8.150 0.010 0.000 0.414 3 T N -1.707 112.805 114.554 -0.070 0.000 3.769 3 T HA 0.302 4.549 4.350 -0.353 -0.109 0.271 3 T C -0.970 173.231 174.700 -0.832 0.000 0.931 3 T CA 0.899 62.796 62.100 -0.338 0.000 1.159 3 T CB 2.583 71.337 68.868 -0.189 0.000 1.083 3 T HN 0.750 9.414 8.240 0.065 -0.385 0.418 4 I N -1.304 119.011 120.570 -0.426 0.000 4.886 4 I HA 0.234 3.994 4.170 -0.684 0.000 0.312 4 I C -0.559 175.593 176.117 0.058 0.000 1.161 4 I CA 0.405 61.507 61.300 -0.329 0.000 1.393 4 I CB 1.977 39.822 38.000 -0.258 0.000 1.647 4 I HN -0.217 7.891 8.210 -0.171 0.000 0.496 5 K N 1.858 122.269 120.400 0.018 0.000 2.103 5 K HA -0.293 4.039 4.320 0.019 0.000 0.207 5 K C 0.847 177.496 176.600 0.082 0.000 1.048 5 K CA 3.918 60.227 56.287 0.037 0.000 0.930 5 K CB -0.670 31.836 32.500 0.009 0.000 0.716 5 K HN 0.287 8.515 8.250 -0.036 0.000 0.444 6 D N -1.029 119.456 120.400 0.142 0.000 2.108 6 D HA -0.297 4.379 4.640 0.061 0.000 0.190 6 D C 2.070 178.410 176.300 0.067 0.000 0.995 6 D CA 3.658 57.726 54.000 0.114 0.000 0.834 6 D CB -0.887 40.009 40.800 0.161 0.000 0.967 6 D HN 0.040 8.496 8.370 0.166 0.013 0.446 7 V N -0.199 119.772 119.914 0.095 0.000 2.515 7 V HA -0.325 3.736 4.120 -0.099 0.000 0.250 7 V C 1.555 177.652 176.094 0.005 0.000 1.058 7 V CA 2.619 64.894 62.300 -0.043 0.000 1.064 7 V CB -0.448 31.234 31.823 -0.235 0.000 0.675 7 V HN -0.350 8.030 8.190 0.316 0.000 0.461 8 A N 0.507 123.366 122.820 0.064 0.000 1.902 8 A HA -0.300 4.007 4.320 -0.023 0.000 0.217 8 A C 2.065 179.637 177.584 -0.020 0.000 1.181 8 A CA 3.355 55.395 52.037 0.005 0.000 0.623 8 A CB -0.681 18.324 19.000 0.008 0.000 0.818 8 A HN -0.045 8.180 8.150 0.151 0.016 0.443 9 K N -3.935 116.461 120.400 -0.006 0.000 2.186 9 K HA -0.104 4.202 4.320 -0.023 0.000 0.202 9 K C 2.318 178.904 176.600 -0.023 0.000 1.052 9 K CA 1.567 57.844 56.287 -0.016 0.000 0.965 9 K CB 0.062 32.559 32.500 -0.006 0.000 0.746 9 K HN -0.012 8.247 8.250 0.015 0.000 0.457 10 R N -1.490 118.995 120.500 -0.025 0.000 2.062 10 R HA -0.139 4.184 4.340 -0.028 0.000 0.226 10 R C 1.750 178.023 176.300 -0.045 0.000 1.125 10 R CA 2.204 58.284 56.100 -0.035 0.000 0.966 10 R CB 0.310 30.585 30.300 -0.043 0.000 0.861 10 R HN -0.365 7.809 8.270 -0.018 0.086 0.433 11 A N -3.337 119.449 122.820 -0.057 0.000 1.878 11 A HA -0.013 4.270 4.320 -0.063 0.000 0.213 11 A C 0.212 177.757 177.584 -0.066 0.000 1.192 11 A CA 1.506 53.502 52.037 -0.068 0.000 0.619 11 A CB 0.649 19.595 19.000 -0.090 0.000 0.837 11 A HN 0.335 8.334 8.150 -0.056 0.117 0.446 12 N N -4.791 113.868 118.700 -0.067 0.000 3.357 12 N HA 0.245 4.947 4.740 -0.063 0.000 0.359 12 N C 0.147 175.624 175.510 -0.054 0.000 1.477 12 N CA -0.668 52.341 53.050 -0.068 0.000 0.645 12 N CB 1.738 40.169 38.487 -0.093 0.000 1.703 12 N HN -0.628 7.713 8.380 -0.064 0.000 0.597 13 V N -1.701 118.178 119.914 -0.058 0.000 2.788 13 V HA 0.060 4.158 4.120 -0.037 0.000 0.241 13 V C -0.446 175.620 176.094 -0.048 0.000 1.083 13 V CA 1.694 63.967 62.300 -0.046 0.000 1.103 13 V CB 1.514 33.312 31.823 -0.041 0.000 0.800 13 V HN 0.305 8.452 8.190 -0.072 0.000 0.476 14 S N -5.005 110.655 115.700 -0.067 0.000 2.672 14 S HA 0.247 4.689 4.470 -0.047 0.000 0.271 14 S C -0.655 173.889 174.600 -0.093 0.000 1.171 14 S CA -1.996 56.165 58.200 -0.065 0.000 0.817 14 S CB 1.002 64.167 63.200 -0.060 0.000 1.150 14 S HN -0.606 7.653 8.310 -0.086 0.000 0.478 15 T N 3.007 117.513 114.554 -0.080 0.000 2.929 15 T HA -0.168 4.132 4.350 -0.084 0.000 0.271 15 T C 1.060 175.669 174.700 -0.152 0.000 1.085 15 T CA 3.855 65.900 62.100 -0.092 0.000 1.125 15 T CB -0.375 68.455 68.868 -0.063 0.000 0.874 15 T HN 0.463 8.667 8.240 -0.061 0.000 0.494 16 T N 3.335 117.781 114.554 -0.179 0.000 2.665 16 T HA -0.295 3.925 4.350 -0.216 0.000 0.268 16 T C 2.257 176.560 174.700 -0.662 0.000 1.035 16 T CA 4.857 66.778 62.100 -0.298 0.000 1.151 16 T CB -0.677 68.066 68.868 -0.208 0.000 0.862 16 T HN -0.063 8.056 8.240 -0.132 0.041 0.438 17 T N 3.951 118.201 114.554 -0.507 0.000 2.867 17 T HA -0.248 3.635 4.350 -0.780 0.000 0.268 17 T C 1.301 175.801 174.700 -0.333 0.000 1.057 17 T CA 4.186 65.993 62.100 -0.489 0.000 1.136 17 T CB -0.424 68.306 68.868 -0.229 0.000 0.874 17 T HN -0.632 7.421 8.240 -0.313 0.000 0.466 18 V N 1.027 120.790 119.914 -0.253 0.000 2.307 18 V HA -0.457 3.517 4.120 -0.243 0.000 0.245 18 V C 1.562 177.559 176.094 -0.162 0.000 1.045 18 V CA 4.154 66.330 62.300 -0.207 0.000 1.024 18 V CB -0.604 31.130 31.823 -0.149 0.000 0.651 18 V HN -0.663 7.269 8.190 -0.234 0.118 0.449 19 S N 0.747 116.370 115.700 -0.128 0.000 2.382 19 S HA -0.422 4.047 4.470 -0.001 0.000 0.228 19 S C 2.080 176.735 174.600 0.091 0.000 1.027 19 S CA 4.142 62.331 58.200 -0.018 0.000 0.991 19 S CB -0.559 62.640 63.200 -0.002 0.000 0.823 19 S HN 0.359 8.564 8.310 -0.176 0.000 0.469 20 H N 3.157 122.211 119.070 -0.028 0.000 2.390 20 H HA -0.227 4.484 4.556 0.013 -0.148 0.298 20 H C 2.571 177.905 175.328 0.010 0.000 1.106 20 H CA 2.156 58.200 56.048 -0.008 0.000 1.297 20 H CB -0.091 29.654 29.762 -0.028 0.000 1.375 20 H HN -0.499 7.689 8.280 -0.133 0.012 0.509 21 V N -1.452 118.512 119.914 0.083 0.000 2.379 21 V HA -0.367 3.811 4.120 0.097 0.000 0.245 21 V C 1.603 177.787 176.094 0.151 0.000 1.044 21 V CA 3.321 65.646 62.300 0.041 0.000 1.036 21 V CB -0.589 31.109 31.823 -0.207 0.000 0.664 21 V HN -0.583 7.497 8.190 0.008 0.115 0.453 22 I N -0.106 120.536 120.570 0.119 0.000 2.133 22 I HA -0.481 3.890 4.170 0.335 0.000 0.238 22 I C 1.457 177.680 176.117 0.177 0.000 1.074 22 I CA 3.688 65.111 61.300 0.205 0.000 1.342 22 I CB -0.076 38.019 38.000 0.159 0.000 1.053 22 I HN -0.676 7.469 8.210 0.042 0.091 0.404 23 N N -2.530 116.253 118.700 0.138 0.000 2.494 23 N HA -0.190 4.612 4.740 0.102 0.000 0.182 23 N C 0.189 175.768 175.510 0.114 0.000 1.076 23 N CA 0.308 53.425 53.050 0.113 0.000 0.908 23 N CB -0.029 38.515 38.487 0.095 0.000 0.967 23 N HN -0.059 8.399 8.380 0.130 0.000 0.449 24 K N -5.212 115.280 120.400 0.154 0.000 3.071 24 K HA -0.355 4.185 4.320 0.254 -0.068 0.265 24 K C -0.496 176.172 176.600 0.114 0.000 1.060 24 K CA 1.162 57.556 56.287 0.178 0.000 0.767 24 K CB -2.854 29.737 32.500 0.152 0.000 1.241 24 K HN -0.304 7.890 8.250 0.172 0.160 0.486 25 T N -0.883 113.712 114.554 0.069 0.000 2.978 25 T HA -0.084 4.273 4.350 0.011 0.000 0.262 25 T C 0.573 175.245 174.700 -0.046 0.000 1.063 25 T CA 2.048 64.146 62.100 -0.003 0.000 1.140 25 T CB 0.440 69.284 68.868 -0.039 0.000 0.886 25 T HN 0.183 8.777 8.240 0.089 -0.300 0.470 26 R N 0.773 121.235 120.500 -0.064 0.000 2.681 26 R HA 0.171 4.495 4.340 -0.027 0.000 0.277 26 R C -1.903 174.429 176.300 0.054 0.000 1.563 26 R CA -1.436 54.622 56.100 -0.070 0.000 1.673 26 R CB 0.271 30.398 30.300 -0.288 0.000 1.258 26 R HN -0.725 7.531 8.270 -0.023 0.000 0.650 27 F N 3.544 123.487 119.950 -0.012 0.000 2.546 27 F HA -0.220 4.327 4.527 0.032 0.000 0.388 27 F C -0.511 175.298 175.800 0.014 0.000 1.051 27 F CA 0.645 58.655 58.000 0.017 0.000 1.130 27 F CB 0.144 39.158 39.000 0.023 0.000 1.044 27 F HN -0.130 8.328 8.300 0.263 0.000 0.553 28 V N 6.778 126.407 119.914 -0.474 0.000 3.385 28 V HA -0.019 3.990 4.120 -0.184 0.000 0.301 28 V C 0.289 176.044 176.094 -0.565 0.000 1.082 28 V CA -0.990 61.088 62.300 -0.370 0.000 1.085 28 V CB 0.464 32.134 31.823 -0.255 0.000 1.152 28 V HN -0.193 7.722 8.190 -0.458 0.000 0.465 29 A N 1.872 124.534 122.820 -0.264 0.000 2.958 29 A HA -0.083 4.178 4.320 -0.099 0.000 0.247 29 A C -0.233 177.248 177.584 -0.172 0.000 1.679 29 A CA 0.569 52.511 52.037 -0.158 0.000 1.345 29 A CB -2.213 16.756 19.000 -0.053 0.000 1.013 29 A HN 0.573 8.620 8.150 -0.172 0.000 0.641 30 E N -3.788 116.209 120.200 -0.338 0.000 4.976 30 E HA -0.604 3.614 4.350 -0.219 0.000 0.222 30 E C 0.744 177.274 176.600 -0.117 0.000 0.944 30 E CA 3.577 59.873 56.400 -0.173 0.000 1.778 30 E CB -1.862 27.836 29.700 -0.003 0.000 1.790 30 E HN 0.647 8.480 8.360 -0.713 0.099 0.404 31 E N -1.031 119.104 120.200 -0.108 0.000 2.021 31 E HA -0.377 3.944 4.350 -0.047 0.000 0.200 31 E C 1.818 178.360 176.600 -0.096 0.000 1.015 31 E CA 3.738 60.092 56.400 -0.077 0.000 0.824 31 E CB -0.321 29.338 29.700 -0.069 0.000 0.762 31 E HN -0.083 8.075 8.360 -0.116 0.132 0.454 32 T N 0.267 114.740 114.554 -0.135 0.000 2.746 32 T HA -0.315 3.959 4.350 -0.127 0.000 0.267 32 T C 1.547 176.130 174.700 -0.195 0.000 1.039 32 T CA 4.821 66.830 62.100 -0.151 0.000 1.142 32 T CB -0.590 68.187 68.868 -0.152 0.000 0.866 32 T HN 0.000 8.151 8.240 -0.149 0.000 0.444 33 R N 0.777 121.155 120.500 -0.203 0.000 2.082 33 R HA -0.495 3.641 4.340 -0.341 0.000 0.234 33 R C 1.842 178.079 176.300 -0.105 0.000 1.136 33 R CA 4.221 60.207 56.100 -0.190 0.000 0.935 33 R CB -0.256 30.016 30.300 -0.048 0.000 0.842 33 R HN 0.140 8.275 8.270 -0.225 0.000 0.430 34 N N -0.484 118.231 118.700 0.026 0.000 2.084 34 N HA -0.358 4.532 4.740 0.251 0.000 0.190 34 N C 2.287 177.819 175.510 0.038 0.000 1.030 34 N CA 3.637 56.751 53.050 0.106 0.000 0.849 34 N CB -0.268 38.263 38.487 0.072 0.000 1.012 34 N HN 0.113 8.489 8.380 -0.006 0.000 0.423 35 A N 0.204 123.001 122.820 -0.038 0.000 1.908 35 A HA -0.275 4.029 4.320 -0.026 0.000 0.218 35 A C 2.087 179.616 177.584 -0.091 0.000 1.181 35 A CA 3.114 55.117 52.037 -0.056 0.000 0.627 35 A CB -0.637 18.319 19.000 -0.074 0.000 0.818 35 A HN 0.091 8.208 8.150 -0.056 0.000 0.445 36 V N -0.796 119.000 119.914 -0.196 0.000 2.237 36 V HA -0.427 3.566 4.120 -0.212 0.000 0.245 36 V C 1.644 177.628 176.094 -0.183 0.000 1.046 36 V CA 5.144 67.267 62.300 -0.294 0.000 1.007 36 V CB -0.170 31.320 31.823 -0.554 0.000 0.638 36 V HN 0.220 8.168 8.190 -0.231 0.104 0.445 37 W N -2.138 119.162 121.300 -0.000 0.000 2.342 37 W HA -0.473 4.198 4.660 0.019 0.000 0.297 37 W C 1.910 178.424 176.519 -0.008 0.000 1.213 37 W CA 2.821 60.170 57.345 0.008 0.000 1.251 37 W CB -0.607 28.864 29.460 0.018 0.000 1.136 37 W HN -0.340 7.624 8.180 -0.360 0.000 0.526 38 A N -1.704 121.227 122.820 0.185 0.000 1.855 38 A HA -0.339 4.046 4.320 0.108 0.000 0.215 38 A C 1.782 179.386 177.584 0.034 0.000 1.191 38 A CA 2.804 54.898 52.037 0.094 0.000 0.613 38 A CB -1.172 17.862 19.000 0.057 0.000 0.829 38 A HN 0.346 8.580 8.150 0.157 0.010 0.442 39 A N -0.804 122.007 122.820 -0.015 0.000 1.908 39 A HA -0.351 3.929 4.320 -0.065 0.000 0.218 39 A C 2.041 179.545 177.584 -0.134 0.000 1.181 39 A CA 2.864 54.856 52.037 -0.076 0.000 0.627 39 A CB -0.632 18.307 19.000 -0.101 0.000 0.818 39 A HN 0.059 8.088 8.150 -0.018 0.110 0.445 40 I N -2.069 118.439 120.570 -0.104 0.000 2.151 40 I HA -0.636 3.235 4.170 -0.497 0.000 0.243 40 I C 2.396 178.459 176.117 -0.091 0.000 1.080 40 I CA 4.224 65.428 61.300 -0.160 0.000 1.339 40 I CB -0.100 37.969 38.000 0.116 0.000 1.039 40 I HN 0.312 8.502 8.210 -0.032 0.000 0.409 41 K N -2.193 118.225 120.400 0.030 0.000 2.116 41 K HA -0.173 4.208 4.320 0.103 0.000 0.203 41 K C 1.648 178.270 176.600 0.036 0.000 1.052 41 K CA 2.730 59.055 56.287 0.064 0.000 0.952 41 K CB -0.019 32.527 32.500 0.077 0.000 0.729 41 K HN -0.722 7.566 8.250 0.063 0.000 0.446 42 E N -0.087 120.113 120.200 -0.000 0.000 2.023 42 E HA -0.290 4.063 4.350 0.005 0.000 0.196 42 E C 1.781 178.375 176.600 -0.010 0.000 1.003 42 E CA 2.844 59.239 56.400 -0.007 0.000 0.809 42 E CB 0.337 30.025 29.700 -0.021 0.000 0.755 42 E HN -0.233 8.054 8.360 -0.006 0.069 0.449 43 L N -4.872 116.310 121.223 -0.068 0.000 2.072 43 L HA -0.151 4.172 4.340 -0.028 0.000 0.205 43 L C -0.015 176.865 176.870 0.017 0.000 1.079 43 L CA 1.060 55.854 54.840 -0.076 0.000 0.752 43 L CB 0.533 42.470 42.059 -0.204 0.000 0.906 43 L HN -0.100 8.059 8.230 -0.118 0.000 0.436 44 H N -2.123 116.850 119.070 -0.161 0.000 4.004 44 H HA -0.353 4.306 4.556 -0.009 -0.109 0.291 44 H C -1.385 173.991 175.328 0.081 0.000 0.724 44 H CA 0.954 56.982 56.048 -0.034 0.000 0.836 44 H CB -1.019 28.750 29.762 0.013 0.000 1.308 44 H HN -0.407 7.690 8.280 -0.142 0.097 0.319 45 Y N 2.179 122.191 120.300 -0.479 0.000 2.911 45 Y HA 0.160 4.388 4.550 -0.537 0.000 0.257 45 Y C -2.044 173.686 175.900 -0.284 0.000 0.920 45 Y CA -3.610 54.248 58.100 -0.404 0.000 1.134 45 Y CB -1.092 37.266 38.460 -0.171 0.000 1.200 45 Y HN 0.115 8.472 8.280 0.128 0.000 0.625 46 S N 2.483 118.101 115.700 -0.136 0.000 2.629 46 S HA -0.072 4.423 4.470 0.042 0.000 0.302 46 S C -0.081 174.474 174.600 -0.076 0.000 1.244 46 S CA -1.132 57.055 58.200 -0.022 0.000 1.098 46 S CB 0.928 64.164 63.200 0.061 0.000 0.858 46 S HN -0.066 7.940 8.310 -0.505 0.000 0.502 47 P HA 0.036 4.372 4.420 -0.139 0.000 0.220 47 P C -0.828 176.440 177.300 -0.053 0.000 1.148 47 P CA 0.605 63.637 63.100 -0.112 0.000 0.803 47 P CB 0.381 32.003 31.700 -0.129 0.000 0.782 48 S N -0.969 114.718 115.700 -0.022 0.000 2.546 48 S HA 0.121 4.589 4.470 -0.003 0.000 0.272 48 S C -1.536 173.076 174.600 0.021 0.000 1.140 48 S CA -0.434 57.765 58.200 -0.002 0.000 0.920 48 S CB 2.176 65.373 63.200 -0.004 0.000 1.083 48 S HN -0.700 7.572 8.310 -0.015 0.028 0.476 49 A N 4.116 126.953 122.820 0.028 0.000 1.758 49 A HA -0.174 4.169 4.320 0.039 0.000 0.226 49 A C 0.923 178.552 177.584 0.076 0.000 1.327 49 A CA 0.384 52.447 52.037 0.044 0.000 0.681 49 A CB -0.093 18.929 19.000 0.037 0.000 1.173 49 A HN 0.482 8.645 8.150 0.021 0.000 0.234 50 V N 2.663 122.632 119.914 0.092 0.000 2.515 50 V HA -0.328 3.927 4.120 0.224 0.000 0.250 50 V C 0.692 176.882 176.094 0.161 0.000 1.058 50 V CA 2.470 64.871 62.300 0.169 0.000 1.064 50 V CB -0.108 31.807 31.823 0.153 0.000 0.675 50 V HN 0.309 8.540 8.190 0.069 0.000 0.461 51 A N -0.125 122.746 122.820 0.085 0.000 1.828 51 A HA -0.140 4.198 4.320 0.031 0.000 0.215 51 A C 0.985 178.602 177.584 0.055 0.000 1.203 51 A CA 1.783 53.850 52.037 0.050 0.000 0.614 51 A CB 0.098 19.117 19.000 0.032 0.000 0.844 51 A HN -0.106 8.065 8.150 0.070 0.021 0.445 52 R N -5.550 114.985 120.500 0.058 0.000 4.160 52 R HA 0.042 4.428 4.340 0.076 0.000 0.235 52 R C -2.491 173.841 176.300 0.052 0.000 0.948 52 R CA -0.347 55.787 56.100 0.056 0.000 0.737 52 R CB 0.961 31.280 30.300 0.033 0.000 1.765 52 R HN -0.221 8.081 8.270 0.053 0.000 0.375 53 S N -0.805 114.918 115.700 0.038 0.000 2.550 53 S HA 0.299 4.786 4.470 0.028 0.000 0.274 53 S C -1.635 172.977 174.600 0.019 0.000 1.110 53 S CA -0.204 58.015 58.200 0.031 0.000 1.013 53 S CB 0.638 63.861 63.200 0.037 0.000 1.152 53 S HN -0.305 8.024 8.310 0.032 0.000 0.450 54 L N 0.017 121.249 121.223 0.014 0.000 2.622 54 L HA 0.425 4.769 4.340 0.007 0.000 0.258 54 L C -0.557 176.318 176.870 0.007 0.000 0.996 54 L CA -0.546 54.299 54.840 0.009 0.000 0.858 54 L CB 1.260 43.324 42.059 0.007 0.000 1.449 54 L HN -0.311 7.928 8.230 0.016 0.000 0.411 55 K N -0.253 120.149 120.400 0.004 0.000 1.888 55 K HA -0.167 4.154 4.320 0.002 0.000 0.330 55 K C -1.177 175.425 176.600 0.005 0.000 1.719 55 K CA 1.136 57.425 56.287 0.004 0.000 0.669 55 K CB -0.099 32.403 32.500 0.004 0.000 0.941 55 K HN 0.053 8.304 8.250 0.003 0.000 0.795 56 V N 0.000 119.917 119.914 0.005 0.000 0.000 56 V HA 0.000 4.124 4.120 0.006 0.000 0.000 56 V CA 0.000 62.303 62.300 0.005 0.000 0.000 56 V CB 0.000 31.825 31.823 0.004 0.000 0.000 56 V HN 0.000 8.192 8.190 0.004 0.000 0.000