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 1p7f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQYKLVINGK TLKGETTTKA VDAETAEKAF KQYANDNGVD GVWTYDDATK 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 4.420 4.480 -0.100 0.000 0.227 1 M C 0.000 176.213 176.300 -0.145 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.113 0.000 0.988 1 M CB 0.000 32.433 32.600 -0.279 0.000 1.302 2 Q N 2.841 122.532 119.800 -0.182 0.000 2.274 2 Q HA 0.289 4.789 4.340 0.057 -0.125 0.256 2 Q C -1.516 174.389 176.000 -0.158 0.000 0.927 2 Q CA -0.650 55.116 55.803 -0.063 0.000 0.939 2 Q CB 0.169 28.901 28.738 -0.010 0.000 1.201 2 Q HN 0.038 8.199 8.270 -0.181 0.000 0.426 3 Y N 4.041 124.461 120.300 0.199 0.000 2.487 3 Y HA 0.225 5.111 4.550 0.343 -0.129 0.337 3 Y C -1.046 175.121 175.900 0.446 0.000 1.076 3 Y CA -0.955 57.366 58.100 0.369 0.000 1.115 3 Y CB 3.604 42.353 38.460 0.482 0.000 1.235 3 Y HN 0.787 9.288 8.280 0.368 0.000 0.468 4 K N 1.027 121.782 120.400 0.590 0.000 2.259 4 K HA 0.562 5.189 4.320 0.322 -0.114 0.249 4 K C -2.437 174.273 176.600 0.184 0.000 0.942 4 K CA -1.841 54.648 56.287 0.336 0.000 0.816 4 K CB 4.128 36.736 32.500 0.180 0.000 1.155 4 K HN 0.317 8.943 8.250 0.627 0.000 0.428 5 L N 5.718 126.811 121.223 -0.217 0.000 2.356 5 L HA 0.571 4.869 4.340 -0.322 -0.151 0.277 5 L C -2.463 174.271 176.870 -0.227 0.000 0.996 5 L CA -1.159 53.377 54.840 -0.506 0.000 0.822 5 L CB 3.594 44.868 42.059 -1.309 0.000 1.256 5 L HN 0.715 8.866 8.230 -0.133 0.000 0.413 6 V N 7.915 127.747 119.914 -0.136 0.000 2.370 6 V HA 0.285 4.486 4.120 -0.079 -0.128 0.283 6 V C -1.478 174.534 176.094 -0.137 0.000 1.023 6 V CA -0.721 61.522 62.300 -0.095 0.000 0.857 6 V CB 1.481 33.273 31.823 -0.053 0.000 0.985 6 V HN 0.852 8.983 8.190 -0.098 0.000 0.443 7 I N 7.661 128.167 120.570 -0.106 0.000 2.355 7 I HA 0.242 4.297 4.170 -0.191 0.000 0.288 7 I C -1.549 174.514 176.117 -0.089 0.000 0.999 7 I CA -0.889 60.343 61.300 -0.114 0.000 1.163 7 I CB 1.128 39.107 38.000 -0.034 0.000 1.316 7 I HN 0.918 9.085 8.210 -0.073 0.000 0.454 8 N N 8.329 126.959 118.700 -0.116 0.000 3.112 8 N HA 0.361 5.063 4.740 -0.063 0.000 0.270 8 N C -0.771 174.688 175.510 -0.085 0.000 1.385 8 N CA -0.666 52.333 53.050 -0.085 0.000 0.986 8 N CB 0.229 38.667 38.487 -0.082 0.000 1.261 8 N HN 0.697 8.977 8.380 -0.166 0.000 0.495 9 G N -0.503 108.255 108.800 -0.070 0.000 2.522 9 G HA2 0.274 4.190 3.960 -0.073 0.000 0.304 9 G HA3 0.274 4.259 3.960 -0.057 -0.060 0.304 9 G C -0.660 174.215 174.900 -0.043 0.000 1.210 9 G CA -1.362 43.701 45.100 -0.062 0.000 0.960 9 G HN -0.040 8.215 8.290 -0.059 0.000 0.497 10 K N -1.541 118.837 120.400 -0.036 0.000 2.057 10 K HA -0.246 4.059 4.320 -0.025 0.000 0.206 10 K C 1.323 177.910 176.600 -0.022 0.000 1.050 10 K CA 3.773 60.044 56.287 -0.026 0.000 0.935 10 K CB 0.334 32.821 32.500 -0.022 0.000 0.715 10 K HN -0.049 8.440 8.250 -0.038 -0.262 0.439 11 T N -4.654 109.885 114.554 -0.023 0.000 2.987 11 T HA 0.108 4.448 4.350 -0.016 0.000 0.248 11 T C -1.078 173.610 174.700 -0.019 0.000 0.997 11 T CA 1.134 63.223 62.100 -0.019 0.000 1.013 11 T CB 1.275 70.132 68.868 -0.018 0.000 1.077 11 T HN -0.199 8.015 8.240 -0.027 0.010 0.483 12 L N 2.750 123.959 121.223 -0.024 0.000 2.296 12 L HA 0.303 4.636 4.340 -0.011 0.000 0.286 12 L C -2.438 174.422 176.870 -0.016 0.000 1.023 12 L CA -0.559 54.271 54.840 -0.018 0.000 0.812 12 L CB 1.254 43.297 42.059 -0.027 0.000 1.223 12 L HN -0.131 8.081 8.230 -0.030 0.000 0.421 13 K N 4.192 124.588 120.400 -0.007 0.000 2.468 13 K HA 0.780 5.281 4.320 -0.022 -0.194 0.252 13 K C -0.830 175.771 176.600 0.001 0.000 0.932 13 K CA -1.120 55.160 56.287 -0.011 0.000 0.794 13 K CB 3.099 35.590 32.500 -0.016 0.000 1.241 13 K HN 0.253 8.502 8.250 -0.002 0.000 0.428 14 G N 2.820 111.618 108.800 -0.003 0.000 2.398 14 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.251 14 G HA3 -0.077 3.894 3.960 0.019 0.000 0.251 14 G C -3.010 171.886 174.900 -0.008 0.000 1.277 14 G CA 0.772 45.874 45.100 0.004 0.000 0.927 14 G HN 0.290 8.571 8.290 -0.016 0.000 0.477 15 E N -0.959 119.239 120.200 -0.002 0.000 2.390 15 E HA 0.959 5.471 4.350 -0.053 -0.194 0.277 15 E C -0.975 175.611 176.600 -0.024 0.000 0.939 15 E CA -1.073 55.312 56.400 -0.025 0.000 0.769 15 E CB 4.594 34.286 29.700 -0.014 0.000 1.251 15 E HN 0.058 8.425 8.360 0.011 0.000 0.450 16 T N 0.694 115.205 114.554 -0.072 0.000 2.787 16 T HA 0.472 4.815 4.350 -0.012 0.000 0.297 16 T C -2.335 172.369 174.700 0.007 0.000 1.221 16 T CA -1.510 60.552 62.100 -0.063 0.000 1.006 16 T CB 1.439 70.194 68.868 -0.188 0.000 1.328 16 T HN 0.387 8.558 8.240 -0.114 0.000 0.509 17 T N 0.149 114.764 114.554 0.100 0.000 2.883 17 T HA 0.870 5.563 4.350 0.377 -0.117 0.296 17 T C -1.603 173.242 174.700 0.241 0.000 1.117 17 T CA -1.738 60.506 62.100 0.240 0.000 1.006 17 T CB 3.353 72.312 68.868 0.152 0.000 1.191 17 T HN 0.030 8.305 8.240 0.057 0.000 0.508 18 T N -0.362 114.336 114.554 0.241 0.000 2.889 18 T HA 0.334 4.695 4.350 0.017 0.000 0.315 18 T C -2.455 172.297 174.700 0.086 0.000 1.291 18 T CA -1.176 60.938 62.100 0.022 0.000 1.028 18 T CB 1.560 70.228 68.868 -0.334 0.000 1.235 18 T HN 0.559 9.020 8.240 0.367 0.000 0.491 19 K N 4.665 125.090 120.400 0.042 0.000 2.182 19 K HA 0.808 5.420 4.320 0.178 -0.185 0.262 19 K C -0.698 175.948 176.600 0.077 0.000 0.957 19 K CA -1.739 54.607 56.287 0.098 0.000 0.842 19 K CB 1.193 33.724 32.500 0.052 0.000 1.099 19 K HN 0.112 8.360 8.250 -0.005 0.000 0.438 20 A N 3.600 126.533 122.820 0.189 0.000 2.606 20 A HA 0.402 4.731 4.320 0.016 0.000 0.293 20 A C -1.391 176.299 177.584 0.177 0.000 1.082 20 A CA -0.452 51.639 52.037 0.090 0.000 0.685 20 A CB 2.361 21.303 19.000 -0.097 0.000 1.284 20 A HN 0.255 8.600 8.150 0.325 0.000 0.408 21 V N -4.407 115.551 119.914 0.075 0.000 2.871 21 V HA -0.145 4.034 4.120 0.099 0.000 0.256 21 V C -1.392 174.770 176.094 0.113 0.000 1.082 21 V CA 1.981 64.331 62.300 0.084 0.000 1.105 21 V CB 0.035 31.878 31.823 0.032 0.000 0.713 21 V HN 0.515 8.716 8.190 0.017 0.000 0.473 22 D N -4.642 115.798 120.400 0.067 0.000 2.615 22 D HA 0.064 4.814 4.640 0.183 0.000 0.267 22 D C -0.628 175.583 176.300 -0.149 0.000 1.236 22 D CA -1.694 52.339 54.000 0.054 0.000 0.839 22 D CB 2.066 42.872 40.800 0.009 0.000 1.380 22 D HN -0.871 7.466 8.370 0.001 0.034 0.433 23 A N -0.858 121.881 122.820 -0.134 0.000 1.930 23 A HA -0.310 3.534 4.320 -0.794 0.000 0.217 23 A C 1.147 178.550 177.584 -0.302 0.000 1.175 23 A CA 3.047 54.870 52.037 -0.356 0.000 0.627 23 A CB -0.265 18.582 19.000 -0.254 0.000 0.815 23 A HN 0.476 8.636 8.150 0.017 0.000 0.443 24 E N -0.294 119.788 120.200 -0.198 0.000 2.150 24 E HA -0.317 3.924 4.350 -0.182 0.000 0.193 24 E C 1.731 178.193 176.600 -0.230 0.000 0.985 24 E CA 2.603 58.895 56.400 -0.180 0.000 0.814 24 E CB -1.385 28.245 29.700 -0.116 0.000 0.752 24 E HN 0.116 8.391 8.360 -0.142 0.000 0.466 25 T N 2.541 116.954 114.554 -0.236 0.000 2.821 25 T HA -0.347 3.878 4.350 -0.207 0.000 0.267 25 T C 1.807 176.283 174.700 -0.374 0.000 1.046 25 T CA 4.180 66.133 62.100 -0.246 0.000 1.139 25 T CB -0.188 68.571 68.868 -0.182 0.000 0.871 25 T HN 0.220 8.682 8.240 -0.210 -0.347 0.454 26 A N 1.280 123.784 122.820 -0.527 0.000 1.898 26 A HA -0.329 3.534 4.320 -0.762 0.000 0.216 26 A C 1.174 178.264 177.584 -0.823 0.000 1.181 26 A CA 3.195 54.765 52.037 -0.779 0.000 0.620 26 A CB -0.956 17.419 19.000 -1.042 0.000 0.819 26 A HN -0.473 7.282 8.150 -0.526 0.079 0.442 27 E N -1.120 118.697 120.200 -0.637 0.000 2.058 27 E HA -0.413 3.425 4.350 -0.854 0.000 0.194 27 E C 2.247 178.577 176.600 -0.450 0.000 0.997 27 E CA 3.440 59.478 56.400 -0.604 0.000 0.801 27 E CB -0.178 29.307 29.700 -0.359 0.000 0.746 27 E HN 0.117 8.177 8.360 -0.500 0.000 0.450 28 K N -1.359 118.831 120.400 -0.349 0.000 2.057 28 K HA -0.320 3.859 4.320 -0.236 0.000 0.207 28 K C 2.403 178.866 176.600 -0.227 0.000 1.049 28 K CA 3.089 59.224 56.287 -0.254 0.000 0.931 28 K CB -0.210 32.171 32.500 -0.198 0.000 0.714 28 K HN -0.451 7.595 8.250 -0.340 0.000 0.440 29 A N -0.321 122.316 122.820 -0.306 0.000 1.902 29 A HA -0.179 4.052 4.320 -0.149 0.000 0.217 29 A C 2.408 179.919 177.584 -0.120 0.000 1.181 29 A CA 3.016 54.896 52.037 -0.262 0.000 0.623 29 A CB -0.718 18.032 19.000 -0.417 0.000 0.818 29 A HN -0.490 7.342 8.150 -0.396 0.081 0.443 30 F N -2.478 117.362 119.950 -0.184 0.000 2.206 30 F HA -0.225 4.329 4.527 0.045 0.000 0.298 30 F C 2.241 178.083 175.800 0.070 0.000 1.090 30 F CA 1.624 59.593 58.000 -0.052 0.000 1.323 30 F CB -0.663 38.230 39.000 -0.177 0.000 1.028 30 F HN 0.023 8.042 8.300 -0.469 0.000 0.492 31 K N -1.427 118.963 120.400 -0.017 0.000 2.097 31 K HA -0.356 3.957 4.320 -0.013 0.000 0.205 31 K C 2.415 179.057 176.600 0.070 0.000 1.050 31 K CA 3.370 59.607 56.287 -0.083 0.000 0.938 31 K CB -0.647 31.676 32.500 -0.295 0.000 0.718 31 K HN 0.395 8.539 8.250 -0.177 0.000 0.442 32 Q N -0.081 119.754 119.800 0.057 0.000 2.079 32 Q HA -0.264 4.098 4.340 0.037 0.000 0.200 32 Q C 1.790 177.875 176.000 0.142 0.000 0.974 32 Q CA 2.730 58.573 55.803 0.067 0.000 0.840 32 Q CB -0.594 28.162 28.738 0.031 0.000 0.898 32 Q HN -0.226 8.047 8.270 0.005 0.000 0.430 33 Y N 1.212 121.567 120.300 0.093 0.000 2.128 33 Y HA -0.427 4.175 4.550 0.087 0.000 0.284 33 Y C 1.400 177.379 175.900 0.131 0.000 1.154 33 Y CA 3.245 61.420 58.100 0.125 0.000 1.149 33 Y CB -0.167 38.416 38.460 0.205 0.000 0.976 33 Y HN -0.290 8.124 8.280 0.338 0.068 0.505 34 A N -2.265 120.700 122.820 0.242 0.000 1.877 34 A HA -0.453 3.832 4.320 -0.058 0.000 0.216 34 A C 2.160 179.760 177.584 0.027 0.000 1.186 34 A CA 3.150 55.265 52.037 0.130 0.000 0.620 34 A CB -0.828 18.436 19.000 0.441 0.000 0.822 34 A HN 0.277 8.713 8.150 0.478 0.000 0.443 35 N N -1.197 117.542 118.700 0.066 0.000 2.084 35 N HA -0.265 4.496 4.740 0.035 0.000 0.190 35 N C 2.788 178.285 175.510 -0.022 0.000 1.030 35 N CA 2.506 55.572 53.050 0.027 0.000 0.849 35 N CB -0.579 37.925 38.487 0.029 0.000 1.012 35 N HN -0.212 8.234 8.380 0.110 0.000 0.423 36 D N 0.397 120.770 120.400 -0.044 0.000 2.218 36 D HA -0.157 4.460 4.640 -0.039 0.000 0.204 36 D C 1.164 177.396 176.300 -0.112 0.000 0.976 36 D CA 2.707 56.668 54.000 -0.065 0.000 0.853 36 D CB -0.408 40.360 40.800 -0.054 0.000 0.939 36 D HN 0.286 8.645 8.370 -0.020 0.000 0.481 37 N N -4.407 114.181 118.700 -0.187 0.000 2.235 37 N HA 0.121 4.770 4.740 -0.152 0.000 0.209 37 N C 0.329 175.770 175.510 -0.115 0.000 1.122 37 N CA -0.042 52.890 53.050 -0.197 0.000 0.845 37 N CB 0.767 39.033 38.487 -0.369 0.000 1.004 37 N HN -0.657 7.453 8.380 -0.213 0.143 0.499 38 G N -0.085 108.673 108.800 -0.071 0.000 2.153 38 G HA2 -0.361 3.586 3.960 -0.021 0.000 0.252 38 G HA3 -0.361 3.576 3.960 -0.037 0.000 0.252 38 G C -0.365 174.520 174.900 -0.024 0.000 0.994 38 G CA 0.513 45.591 45.100 -0.036 0.000 0.698 38 G HN -0.262 7.805 8.290 -0.066 0.184 0.521 39 V N 0.605 120.505 119.914 -0.022 0.000 2.432 39 V HA -0.146 4.129 4.120 -0.018 -0.166 0.275 39 V C -0.928 175.197 176.094 0.052 0.000 1.043 39 V CA 0.034 62.331 62.300 -0.005 0.000 0.925 39 V CB 0.012 31.820 31.823 -0.026 0.000 0.985 39 V HN -0.236 7.897 8.190 -0.037 0.035 0.466 40 D N 7.348 127.772 120.400 0.041 0.000 2.375 40 D HA 0.211 4.934 4.640 0.138 0.000 0.259 40 D C -0.972 175.362 176.300 0.057 0.000 1.235 40 D CA -1.028 53.020 54.000 0.079 0.000 0.924 40 D CB 1.244 42.078 40.800 0.056 0.000 1.143 40 D HN 0.513 9.326 8.370 0.011 -0.437 0.529 41 G N 0.255 109.097 108.800 0.070 0.000 3.086 41 G HA2 0.627 4.573 3.960 0.008 0.000 0.282 41 G HA3 0.627 4.551 3.960 -0.115 -0.034 0.282 41 G C -1.979 172.960 174.900 0.066 0.000 1.343 41 G CA -0.942 44.154 45.100 -0.007 0.000 0.895 41 G HN -0.420 7.961 8.290 0.152 0.000 0.557 42 V N -4.744 115.165 119.914 -0.009 0.000 2.630 42 V HA 0.526 4.813 4.120 0.278 0.000 0.305 42 V C -1.199 174.902 176.094 0.010 0.000 1.046 42 V CA -1.502 60.870 62.300 0.119 0.000 0.934 42 V CB 2.256 34.136 31.823 0.093 0.000 1.003 42 V HN 0.133 8.280 8.190 -0.072 0.000 0.451 43 W N 2.918 124.267 121.300 0.081 0.000 2.627 43 W HA 0.980 5.950 4.660 0.124 -0.236 0.339 43 W C 0.183 176.781 176.519 0.131 0.000 1.058 43 W CA -1.520 55.899 57.345 0.124 0.000 1.223 43 W CB 2.490 32.047 29.460 0.162 0.000 1.389 43 W HN 0.117 8.639 8.180 0.570 0.000 0.541 44 T N -1.686 113.092 114.554 0.373 0.000 2.901 44 T HA 0.378 4.890 4.350 0.270 0.000 0.293 44 T C -2.528 172.371 174.700 0.332 0.000 1.084 44 T CA -1.718 60.545 62.100 0.271 0.000 1.008 44 T CB 2.518 71.459 68.868 0.121 0.000 1.170 44 T HN 0.705 9.143 8.240 0.329 0.000 0.509 45 Y N 2.689 123.008 120.300 0.031 0.000 2.433 45 Y HA 0.473 4.984 4.550 -0.324 -0.156 0.337 45 Y C -2.134 173.674 175.900 -0.154 0.000 1.026 45 Y CA -0.932 57.038 58.100 -0.216 0.000 1.037 45 Y CB 3.509 41.750 38.460 -0.365 0.000 1.245 45 Y HN 0.147 8.538 8.280 0.187 0.000 0.443 46 D N 8.169 127.995 120.400 -0.957 0.000 2.453 46 D HA 0.197 4.558 4.640 -0.465 0.000 0.238 46 D C -0.879 174.804 176.300 -1.028 0.000 1.088 46 D CA -1.497 52.072 54.000 -0.718 0.000 0.854 46 D CB 2.108 42.695 40.800 -0.355 0.000 1.076 46 D HN 0.049 7.873 8.370 -0.910 0.000 0.533 47 D N 7.513 127.424 120.400 -0.814 0.000 2.219 47 D HA -0.257 4.058 4.640 -0.541 0.000 0.205 47 D C 1.033 177.204 176.300 -0.215 0.000 0.970 47 D CA 2.479 56.207 54.000 -0.454 0.000 0.851 47 D CB 0.378 41.132 40.800 -0.077 0.000 0.943 47 D HN 0.514 8.534 8.370 -0.584 0.000 0.488 48 A N -2.003 120.698 122.820 -0.199 0.000 1.969 48 A HA -0.076 4.197 4.320 -0.078 0.000 0.218 48 A C 1.111 178.632 177.584 -0.105 0.000 1.169 48 A CA 2.559 54.527 52.037 -0.115 0.000 0.635 48 A CB -0.298 18.643 19.000 -0.098 0.000 0.810 48 A HN 0.183 8.447 8.150 -0.229 -0.252 0.445 49 T N -8.497 105.972 114.554 -0.142 0.000 3.044 49 T HA 0.080 4.391 4.350 -0.066 0.000 0.260 49 T C -0.048 174.613 174.700 -0.066 0.000 1.019 49 T CA -0.798 61.247 62.100 -0.092 0.000 0.921 49 T CB 1.139 69.957 68.868 -0.082 0.000 1.053 49 T HN -0.738 7.552 8.240 -0.208 -0.175 0.533 50 K N -2.764 117.584 120.400 -0.087 0.000 3.077 50 K HA -0.433 4.020 4.320 0.222 0.000 0.264 50 K C -1.929 174.822 176.600 0.253 0.000 1.008 50 K CA 0.729 57.085 56.287 0.115 0.000 0.740 50 K CB -3.054 29.446 32.500 0.001 0.000 1.273 50 K HN -0.213 7.767 8.250 -0.183 0.161 0.477 51 T N 0.087 114.669 114.554 0.048 0.000 2.824 51 T HA 0.621 5.336 4.350 0.326 -0.170 0.282 51 T C -1.215 173.547 174.700 0.103 0.000 0.993 51 T CA 0.017 62.203 62.100 0.143 0.000 0.967 51 T CB 2.245 71.135 68.868 0.037 0.000 0.960 51 T HN -0.780 7.327 8.240 -0.205 0.010 0.441 52 F N 6.958 127.088 119.950 0.300 0.000 2.425 52 F HA 0.737 5.714 4.527 0.430 -0.192 0.331 52 F C -0.372 175.470 175.800 0.070 0.000 1.085 52 F CA -1.429 56.762 58.000 0.318 0.000 1.028 52 F CB 3.169 42.404 39.000 0.393 0.000 1.177 52 F HN 0.890 9.542 8.300 0.587 0.000 0.487 53 T N 3.454 118.141 114.554 0.222 0.000 2.886 53 T HA 0.699 5.206 4.350 -0.077 -0.204 0.292 53 T C -1.870 172.690 174.700 -0.234 0.000 1.012 53 T CA -0.533 61.550 62.100 -0.028 0.000 0.982 53 T CB 2.726 71.581 68.868 -0.022 0.000 1.018 53 T HN 0.528 8.964 8.240 0.325 0.000 0.451 54 V N 5.773 125.400 119.914 -0.478 0.000 2.531 54 V HA 0.836 4.664 4.120 -0.851 -0.219 0.301 54 V C -2.751 173.095 176.094 -0.415 0.000 1.034 54 V CA -2.753 59.075 62.300 -0.786 0.000 0.865 54 V CB 2.979 33.907 31.823 -1.493 0.000 0.995 54 V HN 0.674 8.647 8.190 -0.361 0.000 0.424 55 T N 9.305 123.672 114.554 -0.311 0.000 2.861 55 T HA 0.661 5.130 4.350 -0.157 -0.213 0.287 55 T C -1.003 173.621 174.700 -0.127 0.000 1.003 55 T CA -2.613 59.383 62.100 -0.173 0.000 0.977 55 T CB 1.615 70.419 68.868 -0.106 0.000 0.996 55 T HN 0.634 8.668 8.240 -0.345 0.000 0.448 56 E N 0.000 120.144 120.200 -0.093 0.000 0.000 56 E HA 0.000 4.322 4.350 -0.047 0.000 0.000 56 E CA 0.000 56.367 56.400 -0.055 0.000 0.000 56 E CB 0.000 29.672 29.700 -0.046 0.000 0.000 56 E HN 0.000 8.304 8.360 -0.094 0.000 0.000