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 2klk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQYKLILNGK TLKGETTTEA VDAATAEKVF KQYFNDNGVD GEWTYDDATK DATA SEQUENCE TFTVTE 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 4.472 4.480 -0.013 0.000 0.227 1 M C 0.000 176.141 176.300 -0.265 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.112 0.000 0.988 1 M CB 0.000 32.493 32.600 -0.179 0.000 1.302 2 Q N 0.445 120.101 119.800 -0.241 0.000 2.297 2 Q HA -0.026 4.331 4.340 0.028 0.000 0.267 2 Q C -0.962 174.826 176.000 -0.353 0.000 1.006 2 Q CA 0.730 56.446 55.803 -0.144 0.000 0.896 2 Q CB 0.030 28.733 28.738 -0.058 0.000 1.186 2 Q HN -0.041 8.119 8.270 -0.184 0.000 0.392 3 Y N 6.201 126.634 120.300 0.222 0.000 2.568 3 Y HA 0.154 4.790 4.550 0.143 0.000 0.327 3 Y C -1.084 174.936 175.900 0.200 0.000 1.163 3 Y CA -1.347 56.905 58.100 0.253 0.000 1.219 3 Y CB 3.703 42.479 38.460 0.528 0.000 1.308 3 Y HN 0.625 9.130 8.280 0.375 0.000 0.503 4 K N 0.525 121.073 120.400 0.247 0.000 2.482 4 K HA 0.219 4.610 4.320 0.119 0.000 0.251 4 K C -2.586 174.000 176.600 -0.024 0.000 0.936 4 K CA -1.097 55.243 56.287 0.089 0.000 0.791 4 K CB 3.574 36.089 32.500 0.025 0.000 1.213 4 K HN 0.167 8.565 8.250 0.246 0.000 0.428 5 L N 4.918 126.033 121.223 -0.181 0.000 2.265 5 L HA 0.339 4.458 4.340 -0.369 0.000 0.289 5 L C -2.660 174.078 176.870 -0.220 0.000 1.033 5 L CA -1.580 53.054 54.840 -0.343 0.000 0.814 5 L CB 1.202 43.010 42.059 -0.418 0.000 1.203 5 L HN 0.819 8.888 8.230 -0.078 0.115 0.423 6 I N 6.441 126.872 120.570 -0.232 0.000 2.336 6 I HA 0.043 4.116 4.170 -0.162 0.000 0.292 6 I C -1.994 173.947 176.117 -0.293 0.000 0.991 6 I CA -0.543 60.633 61.300 -0.206 0.000 1.227 6 I CB 1.482 39.386 38.000 -0.160 0.000 1.366 6 I HN 0.279 8.247 8.210 -0.230 0.104 0.466 7 L N 7.573 128.643 121.223 -0.254 0.000 2.287 7 L HA 0.326 4.416 4.340 -0.416 0.000 0.287 7 L C -2.253 174.509 176.870 -0.181 0.000 1.022 7 L CA -0.854 53.811 54.840 -0.292 0.000 0.814 7 L CB 2.596 44.500 42.059 -0.258 0.000 1.217 7 L HN 0.736 8.855 8.230 -0.186 0.000 0.420 8 N N 6.282 124.877 118.700 -0.175 0.000 2.354 8 N HA 0.439 5.129 4.740 -0.084 0.000 0.287 8 N C -1.683 173.784 175.510 -0.072 0.000 1.016 8 N CA -0.835 52.153 53.050 -0.105 0.000 0.871 8 N CB 3.085 41.514 38.487 -0.096 0.000 1.299 8 N HN 0.021 8.262 8.380 -0.232 0.000 0.482 9 G N -0.164 108.611 108.800 -0.041 0.000 2.341 9 G HA2 -0.006 3.950 3.960 -0.007 0.000 0.299 9 G HA3 -0.006 3.953 3.960 -0.003 0.000 0.299 9 G C -2.258 172.641 174.900 -0.002 0.000 1.274 9 G CA 0.631 45.724 45.100 -0.012 0.000 0.853 9 G HN -0.061 8.205 8.290 -0.040 0.000 0.493 10 K N -1.916 118.491 120.400 0.012 0.000 2.273 10 K HA 0.217 4.542 4.320 0.007 0.000 0.206 10 K C 1.254 177.865 176.600 0.019 0.000 1.072 10 K CA 1.540 57.834 56.287 0.013 0.000 0.953 10 K CB 0.541 33.051 32.500 0.015 0.000 1.043 10 K HN -0.004 8.258 8.250 0.020 0.000 0.477 11 T N 0.409 114.981 114.554 0.029 0.000 3.035 11 T HA -0.109 4.258 4.350 0.029 0.000 0.268 11 T C -0.836 173.889 174.700 0.041 0.000 1.109 11 T CA 1.686 63.807 62.100 0.035 0.000 1.119 11 T CB 0.216 69.110 68.868 0.043 0.000 0.900 11 T HN -0.195 8.065 8.240 0.032 0.000 0.503 12 L N -0.157 121.090 121.223 0.040 0.000 2.472 12 L HA 0.277 4.642 4.340 0.042 0.000 0.260 12 L C -2.590 174.289 176.870 0.015 0.000 0.963 12 L CA -0.352 54.514 54.840 0.043 0.000 0.829 12 L CB 3.156 45.265 42.059 0.083 0.000 1.348 12 L HN -0.751 7.439 8.230 0.033 0.060 0.408 13 K N 1.901 122.306 120.400 0.007 0.000 2.542 13 K HA 0.223 4.518 4.320 -0.042 0.000 0.259 13 K C -1.497 175.093 176.600 -0.016 0.000 0.932 13 K CA -1.072 55.203 56.287 -0.019 0.000 0.820 13 K CB 2.972 35.462 32.500 -0.016 0.000 1.345 13 K HN 0.012 8.275 8.250 0.021 0.000 0.432 14 G N 1.468 110.244 108.800 -0.040 0.000 2.341 14 G HA2 -0.090 3.858 3.960 -0.020 0.000 0.293 14 G HA3 -0.090 3.868 3.960 -0.004 0.000 0.293 14 G C -3.243 171.625 174.900 -0.053 0.000 1.298 14 G CA 0.522 45.606 45.100 -0.027 0.000 0.868 14 G HN -0.274 7.976 8.290 -0.066 0.000 0.540 15 E N -0.663 119.520 120.200 -0.028 0.000 2.274 15 E HA 0.893 5.402 4.350 -0.077 -0.204 0.269 15 E C -0.689 175.916 176.600 0.009 0.000 0.891 15 E CA -1.553 54.825 56.400 -0.036 0.000 0.784 15 E CB 3.562 33.242 29.700 -0.034 0.000 1.225 15 E HN 0.098 8.455 8.360 -0.006 0.000 0.412 16 T N 2.923 117.492 114.554 0.026 0.000 2.948 16 T HA 0.440 4.845 4.350 0.092 0.000 0.285 16 T C -1.279 173.502 174.700 0.135 0.000 1.019 16 T CA -2.555 59.608 62.100 0.105 0.000 1.013 16 T CB 1.732 70.712 68.868 0.186 0.000 1.117 16 T HN 0.462 8.688 8.240 -0.024 0.000 0.533 17 T N 3.241 117.911 114.554 0.194 0.000 3.071 17 T HA 0.252 4.766 4.350 0.274 0.000 0.311 17 T C -1.228 173.645 174.700 0.287 0.000 1.042 17 T CA -0.039 62.202 62.100 0.235 0.000 1.028 17 T CB 2.282 71.229 68.868 0.131 0.000 1.068 17 T HN 0.141 8.487 8.240 0.177 0.000 0.451 18 T N 4.442 119.268 114.554 0.454 0.000 2.883 18 T HA 0.341 4.792 4.350 0.169 0.000 0.296 18 T C -2.642 172.264 174.700 0.344 0.000 1.117 18 T CA -1.580 60.693 62.100 0.290 0.000 1.006 18 T CB 1.451 70.347 68.868 0.046 0.000 1.191 18 T HN 0.046 8.678 8.240 0.653 0.000 0.508 19 E N 4.199 124.533 120.200 0.224 0.000 2.191 19 E HA 0.394 5.105 4.350 0.369 -0.139 0.263 19 E C -1.755 174.981 176.600 0.227 0.000 0.881 19 E CA -1.505 55.047 56.400 0.253 0.000 0.757 19 E CB 1.953 31.735 29.700 0.137 0.000 1.147 19 E HN 0.229 8.673 8.360 0.139 0.000 0.414 20 A N 6.033 129.058 122.820 0.342 0.000 2.312 20 A HA 0.320 4.705 4.320 0.108 0.000 0.310 20 A C -0.919 176.787 177.584 0.203 0.000 1.139 20 A CA -1.518 50.639 52.037 0.199 0.000 0.886 20 A CB 2.131 21.205 19.000 0.124 0.000 1.350 20 A HN 0.107 8.615 8.150 0.595 0.000 0.479 21 V N -2.009 117.979 119.914 0.123 0.000 2.407 21 V HA -0.295 3.889 4.120 0.106 0.000 0.248 21 V C -0.944 175.248 176.094 0.162 0.000 1.055 21 V CA 2.275 64.643 62.300 0.113 0.000 1.049 21 V CB 0.488 32.351 31.823 0.067 0.000 0.662 21 V HN 0.153 8.391 8.190 0.080 0.000 0.455 22 D N -6.733 113.778 120.400 0.185 0.000 3.010 22 D HA -0.062 4.808 4.640 0.383 0.000 0.353 22 D C -0.829 175.556 176.300 0.142 0.000 1.415 22 D CA -0.721 53.428 54.000 0.248 0.000 0.864 22 D CB 1.701 42.596 40.800 0.157 0.000 1.445 22 D HN -0.818 7.629 8.370 0.128 0.000 0.516 23 A N -0.565 122.376 122.820 0.202 0.000 1.892 23 A HA -0.251 4.140 4.320 -0.065 -0.110 0.218 23 A C 1.580 179.084 177.584 -0.133 0.000 1.188 23 A CA 3.388 55.465 52.037 0.066 0.000 0.631 23 A CB -0.128 19.038 19.000 0.276 0.000 0.822 23 A HN 0.375 8.693 8.150 0.280 0.000 0.447 24 A N -4.130 118.669 122.820 -0.035 0.000 1.972 24 A HA -0.212 4.060 4.320 -0.079 0.000 0.219 24 A C 2.073 179.611 177.584 -0.077 0.000 1.169 24 A CA 2.781 54.785 52.037 -0.056 0.000 0.635 24 A CB -0.591 18.404 19.000 -0.007 0.000 0.810 24 A HN 0.068 8.236 8.150 0.031 0.000 0.446 25 T N 1.886 116.401 114.554 -0.064 0.000 2.781 25 T HA -0.203 4.116 4.350 -0.052 0.000 0.252 25 T C 1.549 176.197 174.700 -0.085 0.000 1.039 25 T CA 4.214 66.279 62.100 -0.058 0.000 1.147 25 T CB -0.209 68.648 68.868 -0.019 0.000 0.865 25 T HN -0.682 7.419 8.240 -0.042 0.114 0.423 26 A N 1.025 123.764 122.820 -0.135 0.000 1.917 26 A HA -0.383 3.884 4.320 -0.089 0.000 0.219 26 A C 1.923 179.613 177.584 0.176 0.000 1.182 26 A CA 3.390 55.393 52.037 -0.057 0.000 0.633 26 A CB -0.941 17.845 19.000 -0.357 0.000 0.819 26 A HN -0.053 7.991 8.150 -0.176 0.000 0.448 27 E N -2.464 117.785 120.200 0.083 0.000 2.038 27 E HA -0.424 4.324 4.350 0.663 0.000 0.195 27 E C 2.379 179.025 176.600 0.076 0.000 1.000 27 E CA 3.093 59.606 56.400 0.187 0.000 0.803 27 E CB -0.837 28.711 29.700 -0.255 0.000 0.750 27 E HN -0.381 7.858 8.360 -0.179 0.014 0.448 28 K N -0.317 120.063 120.400 -0.034 0.000 2.032 28 K HA -0.328 3.941 4.320 -0.085 0.000 0.209 28 K C 2.422 178.990 176.600 -0.055 0.000 1.048 28 K CA 3.054 59.304 56.287 -0.061 0.000 0.927 28 K CB -0.088 32.375 32.500 -0.062 0.000 0.712 28 K HN -0.683 7.347 8.250 -0.063 0.182 0.441 29 V N -0.322 119.542 119.914 -0.083 0.000 2.229 29 V HA -0.438 3.656 4.120 -0.045 0.000 0.243 29 V C 1.994 178.026 176.094 -0.103 0.000 1.042 29 V CA 4.130 66.349 62.300 -0.135 0.000 1.000 29 V CB -0.212 31.413 31.823 -0.330 0.000 0.637 29 V HN 0.391 8.411 8.190 -0.092 0.115 0.446 30 F N -2.182 117.687 119.950 -0.134 0.000 2.192 30 F HA -0.488 3.902 4.527 -0.229 0.000 0.301 30 F C 2.053 178.032 175.800 0.298 0.000 1.079 30 F CA 4.254 62.203 58.000 -0.085 0.000 1.303 30 F CB -0.941 37.753 39.000 -0.510 0.000 1.024 30 F HN -0.125 7.985 8.300 -0.316 0.000 0.494 31 K N -1.525 119.012 120.400 0.228 0.000 2.057 31 K HA -0.442 3.517 4.320 -0.603 0.000 0.207 31 K C 1.525 178.088 176.600 -0.062 0.000 1.049 31 K CA 3.050 59.152 56.287 -0.307 0.000 0.931 31 K CB -0.463 31.661 32.500 -0.627 0.000 0.714 31 K HN -0.430 7.893 8.250 0.149 0.017 0.440 32 Q N -3.204 116.602 119.800 0.010 0.000 2.133 32 Q HA -0.312 3.979 4.340 -0.083 0.000 0.208 32 Q C 2.636 178.634 176.000 -0.003 0.000 0.991 32 Q CA 3.215 59.015 55.803 -0.004 0.000 0.867 32 Q CB -0.019 28.730 28.738 0.018 0.000 0.911 32 Q HN -0.578 7.621 8.270 0.005 0.074 0.417 33 Y N -3.820 116.368 120.300 -0.187 0.000 2.177 33 Y HA -0.195 4.160 4.550 -0.325 0.000 0.291 33 Y C 1.685 177.335 175.900 -0.417 0.000 1.117 33 Y CA 1.810 59.674 58.100 -0.394 0.000 1.114 33 Y CB 0.590 38.619 38.460 -0.718 0.000 1.017 33 Y HN -0.927 7.570 8.280 0.518 0.093 0.505 34 F N -5.388 114.821 119.950 0.432 0.000 2.913 34 F HA 0.139 4.844 4.527 0.297 0.000 0.293 34 F C -0.456 175.582 175.800 0.396 0.000 1.223 34 F CA -0.045 58.208 58.000 0.421 0.000 1.393 34 F CB -2.281 37.007 39.000 0.480 0.000 1.102 34 F HN -0.083 8.396 8.300 0.298 0.000 0.524 35 N N -0.062 118.770 118.700 0.220 0.000 2.220 35 N HA 0.061 4.867 4.740 0.109 0.000 0.195 35 N C -1.186 174.372 175.510 0.080 0.000 1.123 35 N CA 0.392 53.490 53.050 0.081 0.000 0.874 35 N CB 1.696 40.132 38.487 -0.086 0.000 0.995 35 N HN -0.405 7.957 8.380 0.108 0.083 0.498 36 D N -0.400 120.053 120.400 0.088 0.000 3.766 36 D HA 0.132 4.813 4.640 0.068 0.000 0.154 36 D C -1.507 174.844 176.300 0.087 0.000 1.496 36 D CA -0.057 53.979 54.000 0.060 0.000 1.389 36 D CB 1.477 42.279 40.800 0.003 0.000 1.737 36 D HN -0.734 7.644 8.370 0.101 0.053 0.404 37 N N -0.807 117.919 118.700 0.043 0.000 2.721 37 N HA -0.377 4.379 4.740 0.026 0.000 0.249 37 N C 0.288 175.851 175.510 0.088 0.000 1.072 37 N CA 0.600 53.685 53.050 0.059 0.000 0.710 37 N CB -2.085 36.450 38.487 0.080 0.000 0.993 37 N HN 0.306 8.693 8.380 0.011 0.000 0.547 38 G N -3.668 105.173 108.800 0.068 0.000 2.230 38 G HA2 -0.479 3.513 3.960 0.053 0.000 0.270 38 G HA3 -0.479 3.515 3.960 0.057 0.000 0.270 38 G C -0.373 174.580 174.900 0.088 0.000 0.987 38 G CA 1.453 46.593 45.100 0.066 0.000 0.664 38 G HN -0.103 8.380 8.290 0.051 -0.163 0.539 39 V N -0.515 119.476 119.914 0.128 0.000 2.690 39 V HA 0.078 4.384 4.120 0.111 -0.119 0.240 39 V C 0.162 176.355 176.094 0.164 0.000 1.078 39 V CA 0.985 63.373 62.300 0.147 0.000 1.102 39 V CB 1.315 33.260 31.823 0.203 0.000 0.800 39 V HN -0.395 7.737 8.190 0.143 0.143 0.479 40 D N -0.807 119.721 120.400 0.213 0.000 2.755 40 D HA -0.425 4.556 4.640 0.306 -0.157 0.228 40 D C -0.288 176.159 176.300 0.245 0.000 1.172 40 D CA 0.838 54.978 54.000 0.234 0.000 0.630 40 D CB -1.837 39.050 40.800 0.146 0.000 1.040 40 D HN 0.069 8.576 8.370 0.229 0.000 0.418 41 G N -2.360 106.583 108.800 0.239 0.000 2.771 41 G HA2 -0.274 3.937 3.960 0.116 0.000 0.242 41 G HA3 -0.274 3.763 3.960 0.085 -0.026 0.242 41 G C 0.083 175.109 174.900 0.210 0.000 1.233 41 G CA -0.402 44.791 45.100 0.154 0.000 0.858 41 G HN -0.233 8.190 8.290 0.259 0.022 0.591 42 E N 0.504 120.776 120.200 0.120 0.000 2.414 42 E HA -0.103 4.378 4.350 0.219 0.000 0.263 42 E C -0.442 176.233 176.600 0.124 0.000 1.000 42 E CA 1.414 57.903 56.400 0.149 0.000 0.914 42 E CB 1.243 30.988 29.700 0.075 0.000 0.948 42 E HN 0.459 8.731 8.360 0.067 0.128 0.444 43 W N 2.217 123.563 121.300 0.077 0.000 2.376 43 W HA 0.287 5.126 4.660 0.117 -0.109 0.322 43 W C -0.277 176.307 176.519 0.108 0.000 1.160 43 W CA 0.270 57.681 57.345 0.110 0.000 1.218 43 W CB 1.387 30.927 29.460 0.133 0.000 1.205 43 W HN 0.224 8.657 8.180 0.422 0.000 0.559 44 T N 5.042 119.650 114.554 0.091 0.000 2.923 44 T HA 0.183 4.642 4.350 0.183 0.000 0.311 44 T C -2.304 172.495 174.700 0.166 0.000 1.183 44 T CA -1.023 61.140 62.100 0.104 0.000 1.020 44 T CB 3.062 71.914 68.868 -0.026 0.000 1.165 44 T HN -0.018 8.107 8.240 -0.192 0.000 0.482 45 Y N 5.541 125.843 120.300 0.004 0.000 2.442 45 Y HA 0.478 4.789 4.550 -0.399 0.000 0.344 45 Y C -2.006 173.775 175.900 -0.198 0.000 0.976 45 Y CA -1.605 56.409 58.100 -0.144 0.000 1.040 45 Y CB 3.315 41.810 38.460 0.058 0.000 1.228 45 Y HN 0.157 8.530 8.280 0.156 0.000 0.451 46 D N 6.712 126.717 120.400 -0.658 0.000 2.620 46 D HA 0.176 4.355 4.640 -0.768 0.000 0.252 46 D C -1.140 174.767 176.300 -0.656 0.000 1.207 46 D CA -1.399 52.184 54.000 -0.695 0.000 0.884 46 D CB 3.061 43.657 40.800 -0.339 0.000 1.262 46 D HN 0.284 8.451 8.370 -0.338 0.000 0.552 47 D N 7.205 127.167 120.400 -0.731 0.000 2.214 47 D HA -0.168 4.706 4.640 0.390 0.000 0.217 47 D C 1.364 177.653 176.300 -0.018 0.000 0.973 47 D CA 2.472 56.415 54.000 -0.096 0.000 0.880 47 D CB 0.283 41.051 40.800 -0.053 0.000 1.031 47 D HN 0.494 8.360 8.370 -0.841 0.000 0.468 48 A N -3.191 119.568 122.820 -0.102 0.000 2.235 48 A HA -0.018 4.274 4.320 -0.046 0.000 0.208 48 A C 0.381 177.910 177.584 -0.091 0.000 1.172 48 A CA 2.036 54.028 52.037 -0.075 0.000 0.786 48 A CB -0.076 18.880 19.000 -0.073 0.000 0.804 48 A HN -0.023 8.029 8.150 -0.163 0.000 0.479 49 T N -4.769 109.716 114.554 -0.114 0.000 3.275 49 T HA 0.061 4.356 4.350 -0.093 0.000 0.298 49 T C -0.910 173.724 174.700 -0.110 0.000 0.988 49 T CA -1.404 60.631 62.100 -0.108 0.000 0.936 49 T CB 0.898 69.699 68.868 -0.112 0.000 1.159 49 T HN -0.212 8.240 8.240 -0.137 -0.294 0.519 50 K N -0.559 119.777 120.400 -0.106 0.000 5.095 50 K HA -0.469 3.957 4.320 0.032 -0.087 0.311 50 K C -1.059 175.501 176.600 -0.066 0.000 0.785 50 K CA 1.279 57.516 56.287 -0.084 0.000 0.935 50 K CB -3.129 29.254 32.500 -0.195 0.000 1.912 50 K HN -0.513 7.502 8.250 -0.098 0.176 0.396 51 T N 0.127 114.599 114.554 -0.136 0.000 2.830 51 T HA 0.391 4.868 4.350 -0.103 -0.189 0.322 51 T C -2.552 171.859 174.700 -0.482 0.000 1.501 51 T CA -0.410 61.568 62.100 -0.203 0.000 1.036 51 T CB 3.640 72.416 68.868 -0.154 0.000 1.379 51 T HN -0.010 8.065 8.240 -0.140 0.082 0.493 52 F N -0.846 118.979 119.950 -0.208 0.000 2.588 52 F HA 0.481 5.038 4.527 -0.223 -0.164 0.310 52 F C -0.851 174.713 175.800 -0.393 0.000 1.082 52 F CA -1.406 56.387 58.000 -0.345 0.000 0.929 52 F CB 5.200 43.831 39.000 -0.614 0.000 1.254 52 F HN -0.008 8.235 8.300 -0.094 0.000 0.455 53 T N 4.690 119.096 114.554 -0.246 0.000 2.985 53 T HA 0.296 4.619 4.350 -0.267 -0.132 0.315 53 T C -1.614 172.839 174.700 -0.411 0.000 1.001 53 T CA -0.340 61.592 62.100 -0.279 0.000 1.016 53 T CB 1.470 70.233 68.868 -0.175 0.000 0.993 53 T HN 0.234 8.311 8.240 -0.272 0.000 0.454 54 V N 7.532 127.173 119.914 -0.455 0.000 2.439 54 V HA 0.438 4.451 4.120 -0.507 -0.197 0.282 54 V C -0.949 175.007 176.094 -0.231 0.000 1.039 54 V CA -1.905 60.127 62.300 -0.445 0.000 0.913 54 V CB 1.288 32.758 31.823 -0.589 0.000 0.983 54 V HN 0.564 8.500 8.190 -0.423 0.000 0.460 55 T N 8.890 123.372 114.554 -0.119 0.000 3.089 55 T HA 0.330 4.856 4.350 -0.069 -0.217 0.340 55 T C 0.098 174.802 174.700 0.007 0.000 1.008 55 T CA -0.772 61.296 62.100 -0.054 0.000 1.096 55 T CB 1.297 70.138 68.868 -0.044 0.000 1.024 55 T HN 0.063 8.210 8.240 -0.094 0.036 0.477 56 E N 0.000 120.208 120.200 0.014 0.000 0.000 56 E HA 0.000 4.562 4.350 0.074 -0.168 0.000 56 E CA 0.000 56.428 56.400 0.046 0.000 0.000 56 E CB 0.000 29.721 29.700 0.035 0.000 0.000 56 E HN 0.000 8.353 8.360 -0.012 0.000 0.000