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 2kwd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQYKLILNGK TLKGETTTEA VDAATAEKVF KQYANDNGVD 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 4.426 4.480 -0.090 0.000 0.227 1 M C 0.000 176.181 176.300 -0.199 0.000 1.140 1 M CA 0.000 55.223 55.300 -0.128 0.000 0.988 1 M CB 0.000 32.489 32.600 -0.185 0.000 1.302 2 Q N -1.299 118.326 119.800 -0.291 0.000 2.375 2 Q HA 0.806 5.317 4.340 -0.012 -0.179 0.271 2 Q C -1.031 174.786 176.000 -0.305 0.000 1.074 2 Q CA -1.207 54.491 55.803 -0.174 0.000 0.808 2 Q CB 3.742 32.474 28.738 -0.009 0.000 1.327 2 Q HN -0.020 8.090 8.270 -0.267 0.000 0.441 3 Y N 0.545 121.005 120.300 0.267 0.000 2.509 3 Y HA 0.397 5.319 4.550 0.322 -0.179 0.341 3 Y C -1.066 175.017 175.900 0.306 0.000 1.038 3 Y CA -2.207 56.117 58.100 0.374 0.000 1.089 3 Y CB 3.245 42.084 38.460 0.632 0.000 1.241 3 Y HN 0.559 9.205 8.280 0.611 0.000 0.468 4 K N 1.549 122.180 120.400 0.385 0.000 2.323 4 K HA 0.677 5.238 4.320 0.124 -0.167 0.259 4 K C -2.079 174.527 176.600 0.010 0.000 0.947 4 K CA -1.865 54.511 56.287 0.148 0.000 0.819 4 K CB 3.655 36.219 32.500 0.107 0.000 1.109 4 K HN 0.777 9.291 8.250 0.441 0.000 0.429 5 L N 7.368 128.400 121.223 -0.320 0.000 2.296 5 L HA 0.644 5.040 4.340 -0.110 -0.122 0.286 5 L C -1.645 175.146 176.870 -0.132 0.000 1.023 5 L CA -2.217 52.407 54.840 -0.360 0.000 0.812 5 L CB 2.389 43.828 42.059 -1.033 0.000 1.223 5 L HN 1.110 8.998 8.230 -0.335 0.140 0.421 6 I N 6.236 126.777 120.570 -0.049 0.000 2.353 6 I HA 0.096 4.254 4.170 -0.019 0.000 0.293 6 I C -1.280 174.813 176.117 -0.039 0.000 0.992 6 I CA -2.249 59.033 61.300 -0.030 0.000 1.268 6 I CB 0.414 38.401 38.000 -0.022 0.000 1.387 6 I HN 0.735 8.934 8.210 -0.017 0.000 0.478 7 L N 6.469 127.685 121.223 -0.011 0.000 2.261 7 L HA 0.082 4.408 4.340 -0.024 0.000 0.289 7 L C -1.213 175.637 176.870 -0.033 0.000 1.059 7 L CA 0.346 55.182 54.840 -0.007 0.000 0.816 7 L CB -0.235 41.852 42.059 0.047 0.000 1.191 7 L HN 0.400 8.631 8.230 0.003 0.000 0.431 8 N N 3.265 121.921 118.700 -0.073 0.000 2.690 8 N HA 0.229 4.941 4.740 -0.047 0.000 0.255 8 N C -1.800 173.658 175.510 -0.086 0.000 1.195 8 N CA -1.266 51.742 53.050 -0.071 0.000 0.790 8 N CB 0.530 38.968 38.487 -0.082 0.000 1.216 8 N HN -0.364 7.949 8.380 -0.110 0.000 0.528 9 G N 0.770 109.535 108.800 -0.058 0.000 3.262 9 G HA2 0.529 4.449 3.960 -0.074 0.000 0.229 9 G HA3 0.529 4.511 3.960 -0.048 -0.052 0.229 9 G C -0.640 174.238 174.900 -0.036 0.000 1.280 9 G CA -1.256 43.811 45.100 -0.055 0.000 0.951 9 G HN -0.085 8.181 8.290 -0.039 0.000 0.589 10 K N -0.004 120.379 120.400 -0.028 0.000 1.985 10 K HA -0.231 4.076 4.320 -0.021 0.000 0.210 10 K C 1.115 177.706 176.600 -0.015 0.000 1.047 10 K CA 3.184 59.459 56.287 -0.020 0.000 0.932 10 K CB 0.329 32.820 32.500 -0.015 0.000 0.716 10 K HN 0.339 8.874 8.250 -0.029 -0.303 0.439 11 T N -5.191 109.356 114.554 -0.012 0.000 3.087 11 T HA 0.112 4.458 4.350 -0.007 0.000 0.283 11 T C -1.363 173.335 174.700 -0.003 0.000 0.956 11 T CA -0.174 61.922 62.100 -0.007 0.000 0.894 11 T CB 0.780 69.646 68.868 -0.004 0.000 1.160 11 T HN -0.201 8.032 8.240 -0.013 0.000 0.532 12 L N 3.648 124.869 121.223 -0.004 0.000 2.325 12 L HA 0.055 4.403 4.340 0.014 0.000 0.284 12 L C -1.658 175.217 176.870 0.009 0.000 1.089 12 L CA 0.196 55.041 54.840 0.008 0.000 0.836 12 L CB 0.103 42.169 42.059 0.011 0.000 1.184 12 L HN -0.074 8.149 8.230 -0.011 0.000 0.444 13 K N 3.583 123.993 120.400 0.017 0.000 2.553 13 K HA 0.601 5.072 4.320 0.010 -0.145 0.250 13 K C -0.774 175.841 176.600 0.025 0.000 0.953 13 K CA -0.730 55.565 56.287 0.014 0.000 0.800 13 K CB 3.044 35.545 32.500 0.002 0.000 1.243 13 K HN -0.030 8.233 8.250 0.022 0.000 0.435 14 G N 2.656 111.473 108.800 0.028 0.000 2.399 14 G HA2 -0.074 3.900 3.960 0.023 0.000 0.256 14 G HA3 -0.074 3.911 3.960 0.042 0.000 0.256 14 G C -2.841 172.077 174.900 0.030 0.000 1.236 14 G CA 0.815 45.934 45.100 0.032 0.000 0.914 14 G HN -0.322 7.981 8.290 0.022 0.000 0.482 15 E N -0.238 119.983 120.200 0.035 0.000 2.320 15 E HA 0.878 5.332 4.350 0.013 -0.096 0.264 15 E C -0.935 175.684 176.600 0.033 0.000 0.923 15 E CA -2.153 54.262 56.400 0.025 0.000 0.796 15 E CB 3.821 33.534 29.700 0.023 0.000 1.262 15 E HN 0.001 8.386 8.360 0.040 0.000 0.428 16 T N -0.112 114.447 114.554 0.008 0.000 2.923 16 T HA 0.410 4.787 4.350 0.046 0.000 0.311 16 T C -1.707 173.043 174.700 0.083 0.000 1.183 16 T CA -0.697 61.420 62.100 0.029 0.000 1.020 16 T CB 2.293 71.152 68.868 -0.014 0.000 1.165 16 T HN 0.355 8.586 8.240 -0.016 0.000 0.482 17 T N 3.731 118.428 114.554 0.238 0.000 2.843 17 T HA 0.839 5.621 4.350 0.423 -0.178 0.302 17 T C -1.245 173.683 174.700 0.381 0.000 1.232 17 T CA -1.196 61.111 62.100 0.346 0.000 1.009 17 T CB 3.536 72.513 68.868 0.182 0.000 1.254 17 T HN 0.153 8.506 8.240 0.189 0.000 0.504 18 T N 1.262 116.061 114.554 0.409 0.000 2.885 18 T HA 0.204 4.575 4.350 0.035 0.000 0.322 18 T C -2.497 172.335 174.700 0.219 0.000 1.387 18 T CA -0.629 61.553 62.100 0.137 0.000 1.041 18 T CB 2.121 70.833 68.868 -0.260 0.000 1.287 18 T HN 0.224 8.772 8.240 0.512 0.000 0.491 19 E N 5.877 126.142 120.200 0.109 0.000 2.109 19 E HA 0.480 5.069 4.350 0.147 -0.151 0.278 19 E C -1.373 175.310 176.600 0.139 0.000 0.954 19 E CA -1.377 55.096 56.400 0.122 0.000 0.779 19 E CB 1.283 31.015 29.700 0.054 0.000 1.093 19 E HN 0.223 8.602 8.360 0.031 0.000 0.401 20 A N 6.294 129.284 122.820 0.284 0.000 2.609 20 A HA 0.380 4.769 4.320 0.115 0.000 0.291 20 A C -1.670 176.089 177.584 0.293 0.000 1.096 20 A CA -0.666 51.520 52.037 0.249 0.000 0.684 20 A CB 2.370 21.471 19.000 0.169 0.000 1.282 20 A HN 0.621 8.987 8.150 0.360 0.000 0.412 21 V N -0.817 119.202 119.914 0.174 0.000 2.446 21 V HA -0.082 4.120 4.120 0.137 0.000 0.244 21 V C -1.057 175.170 176.094 0.223 0.000 1.039 21 V CA 2.027 64.418 62.300 0.153 0.000 1.045 21 V CB 0.484 32.355 31.823 0.080 0.000 0.681 21 V HN 0.309 8.565 8.190 0.108 0.000 0.459 22 D N -2.047 118.458 120.400 0.174 0.000 2.299 22 D HA 0.070 4.829 4.640 0.197 0.000 0.243 22 D C 0.196 176.487 176.300 -0.014 0.000 0.982 22 D CA -1.279 52.799 54.000 0.130 0.000 0.924 22 D CB 1.949 42.765 40.800 0.028 0.000 1.238 22 D HN -0.524 7.910 8.370 0.106 0.000 0.484 23 A N 3.087 125.887 122.820 -0.033 0.000 1.872 23 A HA -0.215 3.487 4.320 -1.031 0.000 0.214 23 A C 0.999 178.356 177.584 -0.379 0.000 1.187 23 A CA 3.059 54.867 52.037 -0.382 0.000 0.614 23 A CB -0.113 18.753 19.000 -0.223 0.000 0.826 23 A HN 0.493 8.706 8.150 0.105 0.000 0.442 24 A N -3.094 119.605 122.820 -0.201 0.000 1.940 24 A HA -0.248 4.101 4.320 -0.169 -0.130 0.219 24 A C 1.998 179.443 177.584 -0.231 0.000 1.176 24 A CA 2.914 54.846 52.037 -0.174 0.000 0.631 24 A CB -0.863 18.082 19.000 -0.090 0.000 0.814 24 A HN -0.306 8.044 8.150 -0.112 -0.268 0.446 25 T N -1.481 112.944 114.554 -0.215 0.000 2.867 25 T HA -0.282 3.955 4.350 -0.189 0.000 0.268 25 T C 1.317 175.822 174.700 -0.325 0.000 1.057 25 T CA 3.881 65.852 62.100 -0.215 0.000 1.136 25 T CB -0.133 68.652 68.868 -0.139 0.000 0.874 25 T HN -0.396 7.873 8.240 -0.175 -0.134 0.466 26 A N -0.352 122.190 122.820 -0.463 0.000 1.930 26 A HA -0.195 3.808 4.320 -0.528 0.000 0.217 26 A C 1.279 178.465 177.584 -0.663 0.000 1.175 26 A CA 2.620 54.290 52.037 -0.611 0.000 0.627 26 A CB -0.701 17.751 19.000 -0.912 0.000 0.815 26 A HN -0.719 7.019 8.150 -0.486 0.121 0.443 27 E N -1.456 118.372 120.200 -0.621 0.000 2.150 27 E HA -0.354 3.651 4.350 -0.575 0.000 0.193 27 E C 1.970 178.318 176.600 -0.421 0.000 0.985 27 E CA 3.085 59.144 56.400 -0.568 0.000 0.814 27 E CB -0.531 28.881 29.700 -0.480 0.000 0.752 27 E HN -0.224 7.683 8.360 -0.578 0.107 0.466 28 K N -0.841 119.341 120.400 -0.364 0.000 2.063 28 K HA -0.279 3.889 4.320 -0.253 0.000 0.208 28 K C 2.556 178.993 176.600 -0.272 0.000 1.048 28 K CA 3.149 59.270 56.287 -0.278 0.000 0.928 28 K CB -0.340 32.025 32.500 -0.224 0.000 0.713 28 K HN -0.586 7.318 8.250 -0.364 0.128 0.442 29 V N -0.638 119.047 119.914 -0.381 0.000 2.283 29 V HA -0.349 3.629 4.120 -0.236 0.000 0.243 29 V C 1.933 177.862 176.094 -0.275 0.000 1.039 29 V CA 3.335 65.403 62.300 -0.385 0.000 1.016 29 V CB -0.585 30.871 31.823 -0.611 0.000 0.650 29 V HN -0.793 7.112 8.190 -0.465 0.005 0.449 30 F N -0.823 119.007 119.950 -0.200 0.000 2.134 30 F HA -0.397 4.135 4.527 0.008 0.000 0.299 30 F C 2.433 178.238 175.800 0.008 0.000 1.097 30 F CA 3.753 61.707 58.000 -0.077 0.000 1.264 30 F CB -1.134 37.746 39.000 -0.200 0.000 1.001 30 F HN -0.578 7.272 8.300 -0.750 0.000 0.479 31 K N -1.835 118.465 120.400 -0.167 0.000 2.025 31 K HA -0.435 3.580 4.320 -0.508 0.000 0.207 31 K C 2.216 178.778 176.600 -0.064 0.000 1.049 31 K CA 3.621 59.683 56.287 -0.376 0.000 0.933 31 K CB -0.353 31.763 32.500 -0.639 0.000 0.714 31 K HN 0.660 8.623 8.250 -0.265 0.128 0.438 32 Q N -1.049 118.717 119.800 -0.057 0.000 2.167 32 Q HA -0.304 4.019 4.340 -0.028 0.000 0.202 32 Q C 2.119 178.160 176.000 0.069 0.000 0.970 32 Q CA 2.876 58.672 55.803 -0.012 0.000 0.855 32 Q CB 0.165 28.876 28.738 -0.045 0.000 0.911 32 Q HN -0.527 7.675 8.270 -0.114 0.000 0.438 33 Y N 1.039 121.339 120.300 0.000 0.000 2.242 33 Y HA -0.190 4.563 4.550 0.022 -0.190 0.291 33 Y C 1.104 177.072 175.900 0.113 0.000 1.137 33 Y CA 2.534 60.664 58.100 0.051 0.000 1.181 33 Y CB -0.065 38.440 38.460 0.076 0.000 0.989 33 Y HN 0.235 8.447 8.280 0.228 0.204 0.527 34 A N -1.443 121.489 122.820 0.188 0.000 1.940 34 A HA -0.464 3.873 4.320 0.027 0.000 0.219 34 A C 1.789 179.368 177.584 -0.007 0.000 1.176 34 A CA 3.455 55.579 52.037 0.145 0.000 0.631 34 A CB -1.226 18.086 19.000 0.520 0.000 0.814 34 A HN 0.224 8.486 8.150 0.373 0.112 0.446 35 N N -3.229 115.477 118.700 0.010 0.000 2.120 35 N HA -0.300 4.447 4.740 0.011 0.000 0.188 35 N C 1.829 177.292 175.510 -0.079 0.000 1.024 35 N CA 3.066 56.108 53.050 -0.014 0.000 0.852 35 N CB -0.093 38.393 38.487 -0.002 0.000 1.003 35 N HN -0.477 7.920 8.380 0.044 0.010 0.424 36 D N -1.346 118.972 120.400 -0.138 0.000 2.264 36 D HA -0.178 4.402 4.640 -0.100 0.000 0.208 36 D C 1.400 177.555 176.300 -0.241 0.000 0.966 36 D CA 2.271 56.172 54.000 -0.165 0.000 0.864 36 D CB -0.421 40.286 40.800 -0.156 0.000 0.933 36 D HN -0.559 7.659 8.370 -0.130 0.074 0.499 37 N N -3.105 115.375 118.700 -0.367 0.000 2.409 37 N HA 0.031 4.603 4.740 -0.279 0.000 0.174 37 N C 0.798 176.224 175.510 -0.141 0.000 1.037 37 N CA 0.224 53.075 53.050 -0.332 0.000 0.898 37 N CB 1.475 39.633 38.487 -0.550 0.000 1.010 37 N HN -0.259 7.717 8.380 -0.394 0.168 0.445 38 G N -1.780 106.963 108.800 -0.095 0.000 2.349 38 G HA2 -0.346 3.595 3.960 -0.032 0.000 0.213 38 G HA3 -0.346 3.590 3.960 -0.040 0.000 0.213 38 G C -1.202 173.689 174.900 -0.015 0.000 1.044 38 G CA 0.022 45.097 45.100 -0.041 0.000 0.633 38 G HN 0.271 8.303 8.290 -0.107 0.194 0.506 39 V N 3.584 123.490 119.914 -0.014 0.000 2.387 39 V HA -0.062 4.331 4.120 -0.013 -0.281 0.260 39 V C -1.467 174.648 176.094 0.034 0.000 1.054 39 V CA -0.172 62.125 62.300 -0.006 0.000 0.967 39 V CB -0.331 31.478 31.823 -0.023 0.000 1.036 39 V HN -0.397 7.701 8.190 -0.032 0.073 0.481 40 D N 10.191 130.615 120.400 0.041 0.000 2.505 40 D HA 0.217 4.994 4.640 0.227 0.000 0.250 40 D C -1.688 174.640 176.300 0.047 0.000 1.164 40 D CA -0.832 53.242 54.000 0.122 0.000 0.870 40 D CB 2.002 42.889 40.800 0.146 0.000 1.160 40 D HN -0.301 8.286 8.370 0.018 -0.207 0.549 41 G N 1.007 109.769 108.800 -0.063 0.000 3.085 41 G HA2 0.230 4.182 3.960 -0.013 0.000 0.264 41 G HA3 0.230 4.207 3.960 -0.164 -0.116 0.264 41 G C -1.397 173.420 174.900 -0.139 0.000 1.206 41 G CA -0.522 44.515 45.100 -0.105 0.000 0.809 41 G HN -0.314 7.865 8.290 -0.185 0.000 0.592 42 E N 0.217 120.342 120.200 -0.125 0.000 2.344 42 E HA 0.065 4.485 4.350 0.117 0.000 0.270 42 E C -0.304 176.203 176.600 -0.155 0.000 1.021 42 E CA -0.845 55.537 56.400 -0.029 0.000 0.887 42 E CB 0.356 30.056 29.700 0.001 0.000 0.997 42 E HN 0.410 8.612 8.360 -0.117 0.088 0.429 43 W N 2.513 123.856 121.300 0.072 0.000 2.497 43 W HA 0.563 5.457 4.660 0.113 -0.166 0.359 43 W C 0.820 177.405 176.519 0.109 0.000 1.131 43 W CA -0.773 56.637 57.345 0.108 0.000 1.280 43 W CB 2.347 31.885 29.460 0.131 0.000 1.319 43 W HN 0.177 8.605 8.180 0.414 0.000 0.626 44 T N -0.123 114.680 114.554 0.416 0.000 2.840 44 T HA 0.145 4.637 4.350 0.236 0.000 0.317 44 T C -2.707 172.164 174.700 0.284 0.000 1.401 44 T CA -1.024 61.231 62.100 0.258 0.000 1.028 44 T CB 1.212 70.146 68.868 0.111 0.000 1.317 44 T HN 0.313 8.887 8.240 0.558 0.000 0.495 45 Y N 4.862 125.119 120.300 -0.071 0.000 2.362 45 Y HA 0.262 4.559 4.550 -0.650 -0.137 0.326 45 Y C -2.613 173.100 175.900 -0.311 0.000 1.083 45 Y CA -1.092 56.751 58.100 -0.428 0.000 1.073 45 Y CB 2.826 40.939 38.460 -0.579 0.000 1.211 45 Y HN 0.085 8.423 8.280 0.095 0.000 0.433 46 D N 8.032 127.843 120.400 -0.981 0.000 2.359 46 D HA 0.168 4.448 4.640 -0.600 0.000 0.230 46 D C -1.352 174.197 176.300 -1.251 0.000 1.118 46 D CA -0.908 52.603 54.000 -0.814 0.000 0.844 46 D CB 2.113 42.673 40.800 -0.400 0.000 1.059 46 D HN 0.385 8.275 8.370 -0.801 0.000 0.493 47 D N 7.412 127.211 120.400 -1.003 0.000 2.355 47 D HA -0.077 4.208 4.640 -0.591 0.000 0.218 47 D C 0.341 176.512 176.300 -0.215 0.000 1.004 47 D CA 1.180 54.853 54.000 -0.546 0.000 0.880 47 D CB 0.427 41.154 40.800 -0.121 0.000 0.911 47 D HN 0.454 8.397 8.370 -0.712 0.000 0.528 48 A N -1.911 120.771 122.820 -0.231 0.000 2.016 48 A HA -0.024 4.246 4.320 -0.084 0.000 0.217 48 A C 0.997 178.517 177.584 -0.106 0.000 1.162 48 A CA 2.117 54.078 52.037 -0.127 0.000 0.662 48 A CB 0.045 18.976 19.000 -0.115 0.000 0.812 48 A HN -0.169 7.875 8.150 -0.312 -0.081 0.450 49 T N -7.848 106.622 114.554 -0.140 0.000 3.170 49 T HA 0.101 4.415 4.350 -0.059 0.000 0.288 49 T C -0.508 174.164 174.700 -0.046 0.000 0.992 49 T CA -1.157 60.892 62.100 -0.084 0.000 0.909 49 T CB 1.306 70.126 68.868 -0.079 0.000 1.133 49 T HN -0.105 8.351 8.240 -0.224 -0.350 0.530 50 K N -2.602 117.774 120.400 -0.039 0.000 3.311 50 K HA -0.468 4.165 4.320 0.459 -0.038 0.270 50 K C -1.631 175.142 176.600 0.289 0.000 0.927 50 K CA 1.003 57.424 56.287 0.224 0.000 0.706 50 K CB -3.278 29.264 32.500 0.070 0.000 1.418 50 K HN 0.170 8.230 8.250 -0.124 0.116 0.459 51 T N 0.166 114.754 114.554 0.057 0.000 2.841 51 T HA 0.684 5.371 4.350 0.258 -0.182 0.285 51 T C -1.488 173.234 174.700 0.036 0.000 0.991 51 T CA -0.240 61.923 62.100 0.106 0.000 0.966 51 T CB 2.759 71.631 68.868 0.007 0.000 0.962 51 T HN -0.247 7.861 8.240 -0.221 0.000 0.438 52 F N 6.828 126.880 119.950 0.170 0.000 2.483 52 F HA 0.670 5.538 4.527 0.321 -0.148 0.329 52 F C -0.700 175.130 175.800 0.049 0.000 1.064 52 F CA -1.596 56.520 58.000 0.194 0.000 0.986 52 F CB 3.676 42.759 39.000 0.139 0.000 1.218 52 F HN 1.190 9.652 8.300 0.479 0.125 0.484 53 T N -1.010 113.690 114.554 0.244 0.000 3.172 53 T HA 0.266 4.752 4.350 -0.029 -0.153 0.320 53 T C -2.037 172.535 174.700 -0.212 0.000 1.085 53 T CA -0.582 61.521 62.100 0.004 0.000 1.052 53 T CB 2.588 71.444 68.868 -0.021 0.000 1.107 53 T HN 0.243 8.704 8.240 0.368 0.000 0.458 54 V N 6.161 125.760 119.914 -0.525 0.000 2.384 54 V HA 0.607 4.297 4.120 -1.056 -0.203 0.287 54 V C -2.667 173.126 176.094 -0.503 0.000 1.020 54 V CA -2.132 59.580 62.300 -0.980 0.000 0.850 54 V CB 3.029 33.754 31.823 -1.830 0.000 0.987 54 V HN -0.123 7.932 8.190 -0.386 -0.096 0.436 55 T N 9.697 124.022 114.554 -0.381 0.000 2.809 55 T HA 0.778 5.277 4.350 -0.183 -0.259 0.284 55 T C -1.288 173.318 174.700 -0.158 0.000 0.992 55 T CA -2.404 59.572 62.100 -0.206 0.000 0.957 55 T CB 1.741 70.529 68.868 -0.133 0.000 0.942 55 T HN 0.724 8.604 8.240 -0.420 0.108 0.439 56 E N 0.000 120.131 120.200 -0.115 0.000 0.000 56 E HA 0.000 4.314 4.350 -0.060 0.000 0.000 56 E CA 0.000 56.359 56.400 -0.068 0.000 0.000 56 E CB 0.000 29.668 29.700 -0.053 0.000 0.000 56 E HN 0.000 8.292 8.360 -0.113 0.000 0.000