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 2jws_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTYKLILNLK QAKEEAIKEL VDAGIAEKYI KLIANAKTVE GVWTLKDEIL 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 T HA 0.000 4.360 4.350 0.017 0.000 0.228 1 T C 0.000 174.707 174.700 0.012 0.000 1.109 1 T CA 0.000 62.104 62.100 0.007 0.000 1.349 1 T CB 0.000 68.870 68.868 0.003 0.000 0.612 2 T N 1.855 116.431 114.554 0.037 0.000 0.541 2 T HA -0.334 4.064 4.350 0.080 0.000 0.774 2 T C -1.379 173.373 174.700 0.086 0.000 0.992 2 T CA 0.331 62.468 62.100 0.062 0.000 4.077 2 T CB 0.239 69.129 68.868 0.036 0.000 2.303 2 T HN 0.114 8.378 8.240 0.040 0.000 0.398 3 Y N 0.896 121.191 120.300 -0.009 0.000 2.708 3 Y HA 0.070 4.613 4.550 -0.012 0.000 0.287 3 Y C -0.662 175.231 175.900 -0.013 0.000 1.145 3 Y CA -0.184 57.909 58.100 -0.011 0.000 1.249 3 Y CB 0.551 39.005 38.460 -0.010 0.000 1.152 3 Y HN -0.051 8.347 8.280 0.197 0.000 0.532 4 K N 1.273 121.687 120.400 0.024 0.000 3.157 4 K HA 0.159 4.468 4.320 -0.019 0.000 0.173 4 K C -1.649 174.933 176.600 -0.030 0.000 1.127 4 K CA 0.293 56.581 56.287 0.002 0.000 0.849 4 K CB 0.148 32.673 32.500 0.041 0.000 1.038 4 K HN -0.194 7.983 8.250 0.023 0.087 0.603 5 L N 0.622 121.802 121.223 -0.071 0.000 2.527 5 L HA 0.235 4.550 4.340 -0.041 0.000 0.261 5 L C -0.087 176.736 176.870 -0.079 0.000 1.534 5 L CA 0.490 55.294 54.840 -0.060 0.000 0.757 5 L CB 1.170 43.199 42.059 -0.050 0.000 0.999 5 L HN -0.057 8.102 8.230 -0.117 0.000 0.517 6 I N -0.894 119.628 120.570 -0.080 0.000 2.317 6 I HA 0.237 4.347 4.170 -0.100 0.000 0.286 6 I C -1.329 174.745 176.117 -0.072 0.000 1.119 6 I CA -0.446 60.799 61.300 -0.091 0.000 1.228 6 I CB -1.064 36.873 38.000 -0.105 0.000 1.476 6 I HN -0.178 7.991 8.210 -0.068 0.000 0.514 7 L N 6.087 127.275 121.223 -0.058 0.000 2.408 7 L HA 0.360 4.674 4.340 -0.042 0.000 0.268 7 L C -0.581 176.270 176.870 -0.031 0.000 0.986 7 L CA -0.051 54.765 54.840 -0.039 0.000 0.820 7 L CB 2.228 44.273 42.059 -0.022 0.000 1.303 7 L HN -0.252 7.943 8.230 -0.058 0.000 0.411 8 N N 1.564 120.255 118.700 -0.015 0.000 2.550 8 N HA 0.043 4.790 4.740 0.012 0.000 0.277 8 N C -0.097 175.452 175.510 0.065 0.000 1.595 8 N CA -0.457 52.600 53.050 0.011 0.000 0.888 8 N CB 0.214 38.692 38.487 -0.014 0.000 1.424 8 N HN 0.192 8.564 8.380 -0.012 0.000 0.501 9 L N -1.764 119.495 121.223 0.059 0.000 2.141 9 L HA -0.057 4.362 4.340 0.130 0.000 0.209 9 L C 1.262 178.179 176.870 0.078 0.000 1.094 9 L CA 2.652 57.543 54.840 0.085 0.000 0.763 9 L CB -0.310 41.783 42.059 0.058 0.000 0.908 9 L HN -0.115 8.136 8.230 0.035 0.000 0.437 10 K N -1.436 118.997 120.400 0.055 0.000 2.113 10 K HA -0.444 3.898 4.320 0.038 0.000 0.208 10 K C 2.311 178.946 176.600 0.058 0.000 1.047 10 K CA 3.821 60.135 56.287 0.045 0.000 0.928 10 K CB -0.607 31.912 32.500 0.031 0.000 0.716 10 K HN 0.231 8.488 8.250 0.044 0.019 0.446 11 Q N -1.883 117.966 119.800 0.082 0.000 2.297 11 Q HA -0.109 4.275 4.340 0.073 0.000 0.203 11 Q C 1.652 177.743 176.000 0.152 0.000 0.931 11 Q CA 2.191 58.056 55.803 0.104 0.000 0.885 11 Q CB 0.063 28.870 28.738 0.114 0.000 0.991 11 Q HN -0.676 7.632 8.270 0.084 0.013 0.498 12 A N 0.436 123.390 122.820 0.224 0.000 1.933 12 A HA -0.349 4.237 4.320 0.443 0.000 0.218 12 A C 1.758 179.396 177.584 0.089 0.000 1.175 12 A CA 3.619 55.843 52.037 0.313 0.000 0.628 12 A CB -0.582 18.684 19.000 0.444 0.000 0.814 12 A HN 0.339 8.524 8.150 0.195 0.082 0.444 13 K N -3.647 116.795 120.400 0.070 0.000 2.166 13 K HA -0.149 4.171 4.320 0.001 0.000 0.201 13 K C 1.447 178.050 176.600 0.004 0.000 1.052 13 K CA 2.525 58.825 56.287 0.023 0.000 0.969 13 K CB -0.310 32.208 32.500 0.029 0.000 0.761 13 K HN 0.240 8.429 8.250 0.090 0.115 0.459 14 E N 0.649 120.861 120.200 0.019 0.000 2.038 14 E HA -0.349 4.005 4.350 0.007 0.000 0.195 14 E C 2.247 178.842 176.600 -0.009 0.000 1.000 14 E CA 3.296 59.703 56.400 0.011 0.000 0.803 14 E CB -0.531 29.183 29.700 0.023 0.000 0.750 14 E HN -0.594 7.722 8.360 0.039 0.068 0.448 15 E N -1.310 118.881 120.200 -0.017 0.000 2.153 15 E HA -0.293 4.035 4.350 -0.037 0.000 0.194 15 E C 1.802 178.343 176.600 -0.099 0.000 0.988 15 E CA 2.782 59.148 56.400 -0.057 0.000 0.811 15 E CB -0.235 29.415 29.700 -0.084 0.000 0.746 15 E HN 0.131 8.386 8.360 0.008 0.109 0.466 16 A N -0.490 122.266 122.820 -0.107 0.000 1.930 16 A HA -0.321 3.904 4.320 -0.158 0.000 0.217 16 A C 1.786 179.333 177.584 -0.061 0.000 1.175 16 A CA 3.133 55.103 52.037 -0.112 0.000 0.627 16 A CB -0.728 18.215 19.000 -0.095 0.000 0.815 16 A HN -0.678 7.306 8.150 -0.083 0.117 0.443 17 I N -1.239 119.310 120.570 -0.035 0.000 2.127 17 I HA -0.564 3.599 4.170 -0.012 0.000 0.241 17 I C 2.187 178.292 176.117 -0.020 0.000 1.075 17 I CA 2.488 63.777 61.300 -0.018 0.000 1.334 17 I CB -1.451 36.545 38.000 -0.008 0.000 1.040 17 I HN 0.668 8.656 8.210 -0.032 0.203 0.405 18 K N -1.093 119.291 120.400 -0.026 0.000 2.147 18 K HA -0.329 3.982 4.320 -0.015 0.000 0.205 18 K C 3.049 179.630 176.600 -0.031 0.000 1.049 18 K CA 3.590 59.862 56.287 -0.024 0.000 0.936 18 K CB -0.554 31.930 32.500 -0.026 0.000 0.722 18 K HN -0.582 7.651 8.250 -0.029 0.000 0.446 19 E N 0.226 120.396 120.200 -0.050 0.000 2.031 19 E HA -0.259 4.058 4.350 -0.054 0.000 0.193 19 E C 2.562 179.144 176.600 -0.029 0.000 0.994 19 E CA 3.041 59.407 56.400 -0.057 0.000 0.800 19 E CB -0.364 29.277 29.700 -0.098 0.000 0.752 19 E HN -0.524 7.669 8.360 -0.061 0.131 0.447 20 L N -0.659 120.552 121.223 -0.021 0.000 2.179 20 L HA -0.264 4.088 4.340 0.020 0.000 0.208 20 L C 1.766 178.644 176.870 0.015 0.000 1.096 20 L CA 3.374 58.218 54.840 0.007 0.000 0.779 20 L CB 0.176 42.243 42.059 0.013 0.000 0.922 20 L HN 0.122 8.334 8.230 -0.030 0.000 0.443 21 V N -1.871 118.046 119.914 0.004 0.000 2.490 21 V HA -0.445 3.682 4.120 0.011 0.000 0.250 21 V C 1.377 177.473 176.094 0.003 0.000 1.061 21 V CA 3.377 65.680 62.300 0.005 0.000 1.064 21 V CB -0.341 31.483 31.823 0.000 0.000 0.670 21 V HN 0.621 8.693 8.190 -0.005 0.115 0.461 22 D N -1.276 119.122 120.400 -0.003 0.000 2.216 22 D HA -0.031 4.607 4.640 -0.004 0.000 0.208 22 D C 1.060 177.359 176.300 -0.002 0.000 0.960 22 D CA 2.222 56.219 54.000 -0.005 0.000 0.861 22 D CB 0.362 41.155 40.800 -0.012 0.000 0.985 22 D HN -0.372 7.786 8.370 -0.007 0.208 0.493 23 A N -1.995 120.828 122.820 0.004 0.000 2.119 23 A HA -0.043 4.276 4.320 -0.001 0.000 0.216 23 A C 0.724 178.321 177.584 0.023 0.000 1.152 23 A CA 0.192 52.236 52.037 0.013 0.000 0.708 23 A CB 0.141 19.160 19.000 0.033 0.000 0.805 23 A HN -0.280 7.692 8.150 0.004 0.180 0.460 24 G N -0.782 108.035 108.800 0.028 0.000 2.247 24 G HA2 -0.314 3.701 3.960 0.035 0.000 0.260 24 G HA3 -0.314 3.657 3.960 0.018 0.000 0.260 24 G C -0.834 174.098 174.900 0.054 0.000 0.852 24 G CA 1.242 46.361 45.100 0.032 0.000 1.281 24 G HN -0.183 7.993 8.290 0.022 0.128 0.378 25 I N -1.129 119.504 120.570 0.105 0.000 3.600 25 I HA 0.203 4.444 4.170 0.118 0.000 0.302 25 I C -0.985 175.250 176.117 0.197 0.000 1.175 25 I CA -2.933 58.477 61.300 0.183 0.000 1.059 25 I CB 2.141 40.375 38.000 0.390 0.000 1.359 25 I HN -0.945 7.325 8.210 0.099 0.000 0.468 26 A N 0.089 123.090 122.820 0.302 0.000 2.504 26 A HA -0.172 4.250 4.320 0.170 0.000 0.280 26 A C 1.225 178.900 177.584 0.152 0.000 1.125 26 A CA 1.262 53.430 52.037 0.219 0.000 0.873 26 A CB -0.695 18.472 19.000 0.279 0.000 0.997 26 A HN 0.106 8.563 8.150 0.512 0.000 0.542 27 E N 4.090 124.351 120.200 0.101 0.000 2.219 27 E HA -0.473 3.918 4.350 0.069 0.000 0.198 27 E C 1.814 178.448 176.600 0.057 0.000 0.998 27 E CA 3.102 59.543 56.400 0.069 0.000 0.818 27 E CB 0.146 29.873 29.700 0.045 0.000 0.741 27 E HN 0.391 8.807 8.360 0.093 0.000 0.477 28 K N -0.687 119.745 120.400 0.053 0.000 2.059 28 K HA -0.319 3.987 4.320 -0.022 0.000 0.212 28 K C 2.069 178.640 176.600 -0.049 0.000 1.050 28 K CA 2.691 58.973 56.287 -0.009 0.000 0.927 28 K CB -0.809 31.675 32.500 -0.027 0.000 0.714 28 K HN -0.063 8.189 8.250 0.072 0.041 0.447 29 Y N -2.738 117.508 120.300 -0.089 0.000 2.274 29 Y HA -0.300 4.182 4.550 -0.113 0.000 0.290 29 Y C 2.227 178.076 175.900 -0.084 0.000 1.145 29 Y CA 3.396 61.423 58.100 -0.121 0.000 1.203 29 Y CB 0.047 38.376 38.460 -0.217 0.000 0.984 29 Y HN -0.504 7.897 8.280 0.208 0.004 0.533 30 I N -1.815 118.804 120.570 0.082 0.000 2.454 30 I HA -0.541 3.650 4.170 0.036 0.000 0.254 30 I C 1.057 177.179 176.117 0.009 0.000 1.156 30 I CA 3.175 64.498 61.300 0.037 0.000 1.433 30 I CB -0.209 37.808 38.000 0.030 0.000 1.082 30 I HN 0.327 8.443 8.210 0.094 0.151 0.432 31 K N 0.530 120.924 120.400 -0.010 0.000 2.116 31 K HA -0.198 4.113 4.320 -0.015 0.000 0.203 31 K C 1.798 178.374 176.600 -0.040 0.000 1.052 31 K CA 3.354 59.625 56.287 -0.027 0.000 0.952 31 K CB -0.411 32.066 32.500 -0.039 0.000 0.729 31 K HN -0.417 7.659 8.250 -0.011 0.167 0.446 32 L N -5.242 115.940 121.223 -0.068 0.000 2.131 32 L HA -0.248 4.048 4.340 -0.073 0.000 0.210 32 L C 1.291 178.148 176.870 -0.022 0.000 1.092 32 L CA 2.551 57.348 54.840 -0.072 0.000 0.759 32 L CB -0.440 41.539 42.059 -0.133 0.000 0.903 32 L HN -0.878 7.204 8.230 -0.087 0.096 0.435 33 I N -8.622 111.946 120.570 -0.002 0.000 2.556 33 I HA -0.046 4.135 4.170 0.019 0.000 0.251 33 I C 2.341 178.463 176.117 0.009 0.000 1.105 33 I CA 0.983 62.290 61.300 0.011 0.000 1.436 33 I CB 0.260 38.267 38.000 0.011 0.000 1.139 33 I HN -0.809 7.380 8.210 -0.001 0.020 0.438 34 A N 0.320 123.142 122.820 0.003 0.000 2.024 34 A HA -0.320 4.005 4.320 0.007 0.000 0.220 34 A C 1.169 178.754 177.584 0.002 0.000 1.164 34 A CA 2.836 54.875 52.037 0.003 0.000 0.643 34 A CB -0.648 18.353 19.000 0.001 0.000 0.806 34 A HN 0.565 8.594 8.150 0.002 0.122 0.451 35 N N -4.175 114.522 118.700 -0.004 0.000 2.422 35 N HA -0.128 4.610 4.740 -0.003 0.000 0.181 35 N C -0.485 175.025 175.510 0.000 0.000 1.080 35 N CA 0.121 53.168 53.050 -0.005 0.000 0.893 35 N CB 0.675 39.153 38.487 -0.015 0.000 0.973 35 N HN -0.268 7.978 8.380 -0.008 0.129 0.456 36 A N -0.395 122.429 122.820 0.006 0.000 5.479 36 A HA -0.340 3.994 4.320 0.024 0.000 0.301 36 A C -1.330 176.259 177.584 0.009 0.000 1.961 36 A CA 1.625 53.671 52.037 0.015 0.000 0.716 36 A CB -1.290 17.721 19.000 0.019 0.000 1.266 36 A HN -0.187 7.775 8.150 0.006 0.191 0.372 37 K N -2.991 117.415 120.400 0.010 0.000 3.615 37 K HA -0.232 4.090 4.320 0.004 0.000 0.264 37 K C -1.175 175.430 176.600 0.009 0.000 1.090 37 K CA 1.753 58.043 56.287 0.005 0.000 1.058 37 K CB -0.564 31.935 32.500 -0.002 0.000 1.304 37 K HN 0.472 8.730 8.250 0.013 0.000 0.513 38 T N -4.936 109.628 114.554 0.017 0.000 3.298 38 T HA 0.239 4.600 4.350 0.018 0.000 0.318 38 T C 0.314 175.039 174.700 0.042 0.000 1.165 38 T CA -1.772 60.342 62.100 0.023 0.000 1.557 38 T CB 1.336 70.216 68.868 0.020 0.000 0.898 38 T HN -0.297 7.838 8.240 0.020 0.118 0.585 39 V N 6.945 126.883 119.914 0.040 0.000 2.277 39 V HA -0.574 3.591 4.120 0.075 0.000 0.253 39 V C 0.876 177.021 176.094 0.085 0.000 1.067 39 V CA 3.686 66.021 62.300 0.058 0.000 1.047 39 V CB 0.038 31.878 31.823 0.030 0.000 0.649 39 V HN 0.384 8.590 8.190 0.027 0.000 0.447 40 E N -2.198 118.036 120.200 0.057 0.000 2.085 40 E HA -0.274 4.112 4.350 0.061 0.000 0.194 40 E C 2.377 179.047 176.600 0.117 0.000 0.994 40 E CA 3.676 60.117 56.400 0.068 0.000 0.801 40 E CB -0.492 29.229 29.700 0.034 0.000 0.743 40 E HN 0.586 8.966 8.360 0.035 0.001 0.453 41 G N -0.524 108.329 108.800 0.088 0.000 2.404 41 G HA2 -0.228 3.785 3.960 0.089 0.000 0.215 41 G HA3 -0.228 3.767 3.960 0.058 0.000 0.215 41 G C 1.402 176.366 174.900 0.106 0.000 1.174 41 G CA 1.981 47.133 45.100 0.086 0.000 0.780 41 G HN -0.285 7.955 8.290 0.064 0.089 0.537 42 V N 2.244 122.221 119.914 0.105 0.000 2.313 42 V HA -0.406 3.752 4.120 0.063 0.000 0.253 42 V C 1.855 178.029 176.094 0.132 0.000 1.070 42 V CA 3.393 65.754 62.300 0.102 0.000 1.057 42 V CB -1.128 30.759 31.823 0.107 0.000 0.653 42 V HN 0.613 8.735 8.190 0.091 0.122 0.450 43 W N -1.051 120.253 121.300 0.007 0.000 2.476 43 W HA -0.109 4.555 4.660 0.006 0.000 0.281 43 W C 1.337 177.861 176.519 0.008 0.000 1.230 43 W CA 4.055 61.403 57.345 0.006 0.000 1.287 43 W CB 0.138 29.599 29.460 0.002 0.000 1.108 43 W HN -0.428 7.936 8.180 0.326 0.011 0.567 44 T N 1.996 116.679 114.554 0.214 0.000 2.809 44 T HA -0.302 4.135 4.350 0.145 0.000 0.260 44 T C 1.557 176.283 174.700 0.044 0.000 1.039 44 T CA 5.020 67.196 62.100 0.128 0.000 1.141 44 T CB -0.009 68.934 68.868 0.125 0.000 0.869 44 T HN -0.954 7.310 8.240 0.233 0.117 0.437 45 L N 0.049 121.307 121.223 0.058 0.000 2.079 45 L HA -0.290 4.114 4.340 0.107 0.000 0.210 45 L C 1.644 178.514 176.870 -0.000 0.000 1.081 45 L CA 2.967 57.852 54.840 0.076 0.000 0.752 45 L CB -1.418 40.704 42.059 0.106 0.000 0.896 45 L HN 0.970 9.112 8.230 0.077 0.135 0.433 46 K N 0.221 120.581 120.400 -0.065 0.000 1.984 46 K HA -0.398 3.856 4.320 -0.111 0.000 0.209 46 K C 1.705 178.192 176.600 -0.188 0.000 1.046 46 K CA 3.741 59.938 56.287 -0.150 0.000 0.934 46 K CB -0.271 32.081 32.500 -0.247 0.000 0.717 46 K HN -0.642 7.560 8.250 -0.050 0.017 0.438 47 D N -0.872 119.390 120.400 -0.229 0.000 2.182 47 D HA -0.250 4.273 4.640 -0.195 0.000 0.201 47 D C 2.519 178.758 176.300 -0.102 0.000 0.986 47 D CA 3.488 57.381 54.000 -0.178 0.000 0.847 47 D CB 0.023 40.732 40.800 -0.152 0.000 0.942 47 D HN -0.548 7.656 8.370 -0.277 0.000 0.467 48 E N -0.082 120.065 120.200 -0.090 0.000 2.033 48 E HA -0.242 4.076 4.350 -0.053 0.000 0.189 48 E C 2.249 178.731 176.600 -0.198 0.000 0.979 48 E CA 2.724 59.071 56.400 -0.088 0.000 0.802 48 E CB 0.176 29.851 29.700 -0.043 0.000 0.763 48 E HN 0.035 8.219 8.360 -0.081 0.127 0.449 49 I N -0.380 119.988 120.570 -0.337 0.000 2.530 49 I HA -0.335 3.140 4.170 -1.158 0.000 0.257 49 I C 0.861 176.802 176.117 -0.292 0.000 1.179 49 I CA 2.076 62.959 61.300 -0.696 0.000 1.440 49 I CB -0.127 37.425 38.000 -0.748 0.000 1.087 49 I HN 0.344 8.281 8.210 -0.230 0.135 0.440 50 L N -2.477 118.672 121.223 -0.122 0.000 2.162 50 L HA -0.171 4.199 4.340 0.051 0.000 0.205 50 L C 1.648 178.546 176.870 0.047 0.000 1.086 50 L CA 2.780 57.615 54.840 -0.008 0.000 0.778 50 L CB 0.149 42.174 42.059 -0.057 0.000 0.928 50 L HN -0.380 7.721 8.230 -0.150 0.038 0.446 51 T N 1.371 115.932 114.554 0.011 0.000 2.897 51 T HA -0.339 4.019 4.350 0.013 0.000 0.271 51 T C 1.560 176.315 174.700 0.092 0.000 1.084 51 T CA 3.931 66.049 62.100 0.029 0.000 1.123 51 T CB -0.460 68.413 68.868 0.008 0.000 0.865 51 T HN -0.689 7.427 8.240 -0.038 0.101 0.496 52 F N -1.054 118.817 119.950 -0.132 0.000 2.693 52 F HA -0.050 4.422 4.527 -0.091 0.000 0.303 52 F C -1.130 174.608 175.800 -0.103 0.000 1.143 52 F CA -0.685 57.240 58.000 -0.124 0.000 1.389 52 F CB -0.999 37.892 39.000 -0.182 0.000 1.060 52 F HN -0.744 7.553 8.300 0.239 0.147 0.535 53 T N 2.394 116.937 114.554 -0.019 0.000 4.076 53 T HA 0.089 4.257 4.350 -0.304 0.000 0.222 53 T C -1.248 173.411 174.700 -0.068 0.000 1.008 53 T CA 0.117 62.125 62.100 -0.152 0.000 1.486 53 T CB 0.627 69.449 68.868 -0.077 0.000 0.828 53 T HN -0.061 8.027 8.240 0.084 0.203 0.625 54 V N 4.847 124.722 119.914 -0.064 0.000 2.380 54 V HA 0.237 4.333 4.120 -0.039 0.000 0.286 54 V C 0.087 176.153 176.094 -0.048 0.000 1.015 54 V CA -1.373 60.902 62.300 -0.042 0.000 0.834 54 V CB 0.169 31.978 31.823 -0.024 0.000 1.009 54 V HN -0.096 8.048 8.190 -0.078 0.000 0.428 55 T N 3.850 118.376 114.554 -0.047 0.000 3.308 55 T HA 0.153 4.477 4.350 -0.043 0.000 0.270 55 T C 0.320 175.001 174.700 -0.031 0.000 0.992 55 T CA -0.279 61.795 62.100 -0.043 0.000 0.931 55 T CB 0.395 69.232 68.868 -0.051 0.000 1.142 55 T HN 0.064 8.276 8.240 -0.046 0.000 0.525 56 E N 0.000 120.185 120.200 -0.026 0.000 0.000 56 E HA 0.000 4.338 4.350 -0.019 0.000 0.000 56 E CA 0.000 56.388 56.400 -0.019 0.000 0.000 56 E CB 0.000 29.691 29.700 -0.016 0.000 0.000 56 E HN 0.000 8.271 8.360 -0.026 0.073 0.000