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 2gi9_1_A 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.242 176.300 -0.097 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.079 0.000 0.988 1 M CB 0.000 32.465 32.600 -0.225 0.000 1.302 2 Q N 1.806 121.506 119.800 -0.167 0.000 2.274 2 Q HA 0.531 4.816 4.340 -0.091 0.000 0.256 2 Q C -2.073 173.827 176.000 -0.166 0.000 0.927 2 Q CA -0.208 55.555 55.803 -0.066 0.000 0.939 2 Q CB 1.008 29.737 28.738 -0.015 0.000 1.201 2 Q HN 0.562 nan 8.270 nan 0.000 0.426 3 Y N 1.930 122.352 120.300 0.203 0.000 2.509 3 Y HA 0.418 4.993 4.550 0.041 0.000 0.341 3 Y C -0.204 175.973 175.900 0.461 0.000 1.038 3 Y CA -0.871 57.453 58.100 0.373 0.000 1.089 3 Y CB 1.757 40.534 38.460 0.527 0.000 1.241 3 Y HN 0.521 nan 8.280 nan 0.000 0.468 4 K N 1.861 122.606 120.400 0.576 0.000 2.203 4 K HA 0.708 4.973 4.320 -0.091 0.000 0.251 4 K C -2.059 174.604 176.600 0.104 0.000 0.944 4 K CA -0.842 55.625 56.287 0.300 0.000 0.829 4 K CB 1.368 33.958 32.500 0.150 0.000 1.125 4 K HN 0.609 nan 8.250 nan 0.000 0.430 5 L N 5.495 126.501 121.223 -0.362 0.000 2.356 5 L HA 0.516 4.802 4.340 -0.091 0.000 0.277 5 L C -1.494 175.213 176.870 -0.271 0.000 0.996 5 L CA -0.387 54.116 54.840 -0.562 0.000 0.822 5 L CB 1.357 42.606 42.059 -1.350 0.000 1.256 5 L HN 0.661 nan 8.230 nan 0.000 0.413 6 I N 5.995 126.471 120.570 -0.157 0.000 2.321 6 I HA 0.333 4.449 4.170 -0.091 0.000 0.291 6 I C -0.900 175.126 176.117 -0.152 0.000 0.998 6 I CA -0.545 60.684 61.300 -0.119 0.000 1.227 6 I CB 1.373 39.330 38.000 -0.072 0.000 1.368 6 I HN 0.449 nan 8.210 nan 0.000 0.466 7 L N 6.594 127.744 121.223 -0.121 0.000 2.282 7 L HA 0.376 4.661 4.340 -0.091 0.000 0.288 7 L C 0.194 177.007 176.870 -0.094 0.000 1.033 7 L CA -0.091 54.675 54.840 -0.123 0.000 0.807 7 L CB 0.766 42.792 42.059 -0.054 0.000 1.209 7 L HN 0.450 nan 8.230 nan 0.000 0.423 8 N N 2.021 120.651 118.700 -0.117 0.000 2.990 8 N HA 0.337 5.023 4.740 -0.091 0.000 0.288 8 N C -0.090 175.370 175.510 -0.083 0.000 1.624 8 N CA -0.198 52.801 53.050 -0.085 0.000 0.961 8 N CB 0.769 39.209 38.487 -0.080 0.000 1.259 8 N HN 0.724 nan 8.380 nan 0.000 0.489 9 G N 0.427 109.186 108.800 -0.068 0.000 2.528 9 G HA2 0.168 4.073 3.960 -0.091 0.000 0.289 9 G HA3 0.168 4.073 3.960 -0.091 0.000 0.289 9 G C 0.738 175.616 174.900 -0.037 0.000 1.192 9 G CA -0.420 44.647 45.100 -0.055 0.000 0.921 9 G HN 0.378 nan 8.290 nan 0.000 0.512 10 K N -0.851 119.531 120.400 -0.029 0.000 2.097 10 K HA -0.063 4.203 4.320 -0.091 0.000 0.206 10 K C 2.385 178.975 176.600 -0.018 0.000 1.049 10 K CA 1.981 58.255 56.287 -0.021 0.000 0.933 10 K CB 0.001 32.491 32.500 -0.016 0.000 0.717 10 K HN 0.438 nan 8.250 nan 0.000 0.442 11 T N 0.043 114.586 114.554 -0.017 0.000 3.056 11 T HA 0.166 4.461 4.350 -0.091 0.000 0.241 11 T C 0.175 174.868 174.700 -0.013 0.000 1.006 11 T CA -0.053 62.039 62.100 -0.014 0.000 1.115 11 T CB 0.365 69.225 68.868 -0.014 0.000 0.939 11 T HN 0.036 nan 8.240 nan 0.000 0.462 12 L N 2.122 123.336 121.223 -0.015 0.000 2.305 12 L HA 0.564 4.850 4.340 -0.091 0.000 0.284 12 L C -1.295 175.569 176.870 -0.010 0.000 1.013 12 L CA -0.573 54.262 54.840 -0.008 0.000 0.819 12 L CB 1.063 43.118 42.059 -0.007 0.000 1.227 12 L HN -0.044 nan 8.230 nan 0.000 0.417 13 K N 3.811 124.208 120.400 -0.004 0.000 2.426 13 K HA 0.902 5.167 4.320 -0.091 0.000 0.251 13 K C -0.471 176.129 176.600 -0.000 0.000 0.941 13 K CA -0.479 55.801 56.287 -0.012 0.000 0.808 13 K CB 2.312 34.802 32.500 -0.017 0.000 1.265 13 K HN 0.833 nan 8.250 nan 0.000 0.432 14 G N 1.146 109.940 108.800 -0.011 0.000 2.291 14 G HA2 0.022 3.927 3.960 -0.091 0.000 0.249 14 G HA3 0.022 3.927 3.960 -0.091 0.000 0.249 14 G C -1.749 173.138 174.900 -0.022 0.000 1.340 14 G CA -0.827 44.269 45.100 -0.005 0.000 1.017 14 G HN 0.479 nan 8.290 nan 0.000 0.470 15 E N -0.276 119.913 120.200 -0.018 0.000 2.314 15 E HA 0.634 4.929 4.350 -0.091 0.000 0.272 15 E C -0.640 175.929 176.600 -0.050 0.000 0.884 15 E CA -0.500 55.872 56.400 -0.047 0.000 0.753 15 E CB 2.516 32.199 29.700 -0.028 0.000 1.213 15 E HN 0.854 nan 8.360 nan 0.000 0.432 16 T N -1.316 113.167 114.554 -0.119 0.000 2.838 16 T HA 0.736 5.031 4.350 -0.091 0.000 0.292 16 T C -0.244 174.439 174.700 -0.029 0.000 1.113 16 T CA -0.775 61.253 62.100 -0.120 0.000 1.008 16 T CB 1.821 70.490 68.868 -0.332 0.000 1.259 16 T HN 0.481 nan 8.240 nan 0.000 0.520 17 T N -1.996 112.618 114.554 0.101 0.000 2.901 17 T HA 0.804 5.100 4.350 -0.091 0.000 0.293 17 T C -0.639 174.236 174.700 0.293 0.000 1.084 17 T CA -0.704 61.553 62.100 0.263 0.000 1.008 17 T CB 1.884 70.848 68.868 0.159 0.000 1.170 17 T HN 0.994 nan 8.240 nan 0.000 0.509 18 T N -0.194 114.514 114.554 0.257 0.000 2.821 18 T HA 0.507 4.802 4.350 -0.091 0.000 0.306 18 T C -2.001 172.745 174.700 0.076 0.000 1.313 18 T CA -0.626 61.484 62.100 0.016 0.000 1.012 18 T CB 2.088 70.749 68.868 -0.344 0.000 1.298 18 T HN 0.942 nan 8.240 nan 0.000 0.502 19 E N 1.115 121.337 120.200 0.037 0.000 2.158 19 E HA 0.713 5.008 4.350 -0.091 0.000 0.271 19 E C -1.148 175.486 176.600 0.057 0.000 0.911 19 E CA -0.715 55.734 56.400 0.082 0.000 0.767 19 E CB 1.190 30.917 29.700 0.045 0.000 1.120 19 E HN 0.809 nan 8.360 nan 0.000 0.405 20 A N 3.040 125.954 122.820 0.157 0.000 2.606 20 A HA 0.383 4.648 4.320 -0.091 0.000 0.293 20 A C 0.548 178.226 177.584 0.156 0.000 1.082 20 A CA -0.382 51.697 52.037 0.069 0.000 0.685 20 A CB 1.014 19.946 19.000 -0.112 0.000 1.284 20 A HN 0.604 nan 8.150 nan 0.000 0.408 21 V N -1.387 118.564 119.914 0.062 0.000 2.515 21 V HA 0.144 4.209 4.120 -0.091 0.000 0.250 21 V C 0.498 176.659 176.094 0.112 0.000 1.058 21 V CA 2.079 64.421 62.300 0.070 0.000 1.064 21 V CB -1.343 30.494 31.823 0.024 0.000 0.675 21 V HN 1.031 nan 8.190 nan 0.000 0.461 22 D N -2.338 118.112 120.400 0.084 0.000 2.692 22 D HA 0.558 5.143 4.640 -0.091 0.000 0.303 22 D C 0.672 176.920 176.300 -0.087 0.000 1.278 22 D CA -0.040 54.019 54.000 0.099 0.000 0.852 22 D CB 1.218 42.042 40.800 0.039 0.000 1.375 22 D HN 0.119 nan 8.370 nan 0.000 0.453 23 A N 0.142 122.908 122.820 -0.090 0.000 1.930 23 A HA 0.254 4.519 4.320 -0.091 0.000 0.217 23 A C 2.119 179.528 177.584 -0.293 0.000 1.175 23 A CA 2.460 54.282 52.037 -0.359 0.000 0.627 23 A CB -1.192 17.555 19.000 -0.423 0.000 0.815 23 A HN 0.791 nan 8.150 nan 0.000 0.443 24 A N -0.863 121.843 122.820 -0.190 0.000 1.933 24 A HA -0.089 4.176 4.320 -0.091 0.000 0.218 24 A C 2.285 179.736 177.584 -0.222 0.000 1.175 24 A CA 2.304 54.239 52.037 -0.169 0.000 0.628 24 A CB -1.170 17.764 19.000 -0.109 0.000 0.814 24 A HN 0.424 nan 8.150 nan 0.000 0.444 25 T N 0.163 114.582 114.554 -0.225 0.000 2.737 25 T HA 0.021 4.317 4.350 -0.091 0.000 0.265 25 T C 2.268 176.742 174.700 -0.376 0.000 1.038 25 T CA 1.513 63.468 62.100 -0.243 0.000 1.144 25 T CB -0.453 68.310 68.868 -0.176 0.000 0.866 25 T HN 0.593 nan 8.240 nan 0.000 0.434 26 A N 1.345 123.843 122.820 -0.536 0.000 1.908 26 A HA -0.162 4.104 4.320 -0.091 0.000 0.218 26 A C 2.192 179.255 177.584 -0.869 0.000 1.181 26 A CA 1.971 53.531 52.037 -0.795 0.000 0.627 26 A CB -0.657 17.674 19.000 -1.115 0.000 0.818 26 A HN 0.615 nan 8.150 nan 0.000 0.445 27 E N -0.168 119.584 120.200 -0.747 0.000 2.085 27 E HA -0.262 4.033 4.350 -0.091 0.000 0.194 27 E C 1.915 178.188 176.600 -0.545 0.000 0.994 27 E CA 1.670 57.602 56.400 -0.781 0.000 0.801 27 E CB -0.069 29.396 29.700 -0.393 0.000 0.743 27 E HN 0.584 nan 8.360 nan 0.000 0.453 28 K N -0.197 119.965 120.400 -0.397 0.000 2.057 28 K HA -0.119 4.147 4.320 -0.091 0.000 0.207 28 K C 2.031 178.481 176.600 -0.250 0.000 1.049 28 K CA 1.228 57.342 56.287 -0.289 0.000 0.931 28 K CB -0.146 32.224 32.500 -0.217 0.000 0.714 28 K HN 0.007 nan 8.250 nan 0.000 0.440 29 V N 0.445 120.170 119.914 -0.315 0.000 2.295 29 V HA -0.224 3.841 4.120 -0.091 0.000 0.246 29 V C 1.903 177.925 176.094 -0.120 0.000 1.049 29 V CA 1.660 63.804 62.300 -0.260 0.000 1.024 29 V CB -0.495 31.086 31.823 -0.402 0.000 0.648 29 V HN 0.151 nan 8.190 nan 0.000 0.447 30 F N 0.415 120.241 119.950 -0.206 0.000 2.186 30 F HA -0.044 4.422 4.527 -0.102 0.000 0.299 30 F C 2.355 178.212 175.800 0.095 0.000 1.090 30 F CA 0.878 58.842 58.000 -0.060 0.000 1.307 30 F CB -0.706 38.189 39.000 -0.175 0.000 1.019 30 F HN 0.079 nan 8.300 nan 0.000 0.489 31 K N 0.062 120.446 120.400 -0.028 0.000 2.097 31 K HA -0.223 4.043 4.320 -0.091 0.000 0.205 31 K C 2.108 178.765 176.600 0.095 0.000 1.050 31 K CA 1.270 57.512 56.287 -0.075 0.000 0.938 31 K CB -0.397 31.855 32.500 -0.413 0.000 0.718 31 K HN 0.372 nan 8.250 nan 0.000 0.442 32 Q N 0.008 119.839 119.800 0.053 0.000 2.084 32 Q HA -0.215 4.070 4.340 -0.091 0.000 0.202 32 Q C 2.035 178.126 176.000 0.151 0.000 0.978 32 Q CA 1.390 57.237 55.803 0.073 0.000 0.844 32 Q CB -0.205 28.548 28.738 0.025 0.000 0.898 32 Q HN 0.336 nan 8.270 nan 0.000 0.426 33 Y N 0.313 120.679 120.300 0.110 0.000 2.128 33 Y HA -0.246 4.255 4.550 -0.081 0.000 0.284 33 Y C 2.091 178.072 175.900 0.135 0.000 1.154 33 Y CA 1.889 60.069 58.100 0.135 0.000 1.149 33 Y CB -0.455 38.134 38.460 0.215 0.000 0.976 33 Y HN 0.245 nan 8.280 nan 0.000 0.505 34 A N 0.410 123.453 122.820 0.373 0.000 1.877 34 A HA -0.230 4.036 4.320 -0.091 0.000 0.216 34 A C 2.190 179.843 177.584 0.115 0.000 1.186 34 A CA 1.872 54.062 52.037 0.255 0.000 0.620 34 A CB -1.043 18.215 19.000 0.430 0.000 0.822 34 A HN 0.679 nan 8.150 nan 0.000 0.443 35 N N -0.193 118.585 118.700 0.129 0.000 2.084 35 N HA -0.166 4.519 4.740 -0.091 0.000 0.190 35 N C 0.880 176.393 175.510 0.005 0.000 1.030 35 N CA 1.606 54.695 53.050 0.065 0.000 0.849 35 N CB -0.244 38.278 38.487 0.059 0.000 1.012 35 N HN 0.381 nan 8.380 nan 0.000 0.423 36 D N 0.586 120.971 120.400 -0.026 0.000 2.263 36 D HA -0.055 4.530 4.640 -0.091 0.000 0.208 36 D C 0.759 176.989 176.300 -0.116 0.000 0.971 36 D CA 0.808 54.767 54.000 -0.068 0.000 0.867 36 D CB -0.231 40.519 40.800 -0.084 0.000 0.929 36 D HN 0.226 nan 8.370 nan 0.000 0.492 37 N N -0.550 118.055 118.700 -0.159 0.000 2.235 37 N HA 0.130 4.815 4.740 -0.091 0.000 0.209 37 N C 1.038 176.501 175.510 -0.079 0.000 1.122 37 N CA 0.519 53.470 53.050 -0.165 0.000 0.845 37 N CB 1.438 39.744 38.487 -0.301 0.000 1.004 37 N HN 0.161 nan 8.380 nan 0.000 0.499 38 G N 0.235 109.010 108.800 -0.042 0.000 2.157 38 G HA2 -0.254 3.652 3.960 -0.091 0.000 0.248 38 G HA3 -0.254 3.652 3.960 -0.091 0.000 0.248 38 G C -0.055 174.844 174.900 -0.001 0.000 0.979 38 G CA 0.040 45.130 45.100 -0.017 0.000 0.650 38 G HN 0.172 nan 8.290 nan 0.000 0.529 39 V N 0.601 120.523 119.914 0.012 0.000 2.439 39 V HA 0.634 4.699 4.120 -0.091 0.000 0.282 39 V C -0.150 175.983 176.094 0.066 0.000 1.039 39 V CA 0.051 62.364 62.300 0.021 0.000 0.913 39 V CB 1.831 33.659 31.823 0.008 0.000 0.983 39 V HN 0.372 nan 8.190 nan 0.000 0.460 40 D N 2.950 123.383 120.400 0.056 0.000 2.575 40 D HA 0.674 5.259 4.640 -0.091 0.000 0.250 40 D C -0.025 176.315 176.300 0.068 0.000 1.279 40 D CA 0.186 54.246 54.000 0.100 0.000 0.925 40 D CB 1.428 42.276 40.800 0.080 0.000 1.261 40 D HN 0.769 nan 8.370 nan 0.000 0.567 41 G N 2.173 111.027 108.800 0.090 0.000 2.731 41 G HA2 0.425 4.331 3.960 -0.091 0.000 0.309 41 G HA3 0.425 4.331 3.960 -0.091 0.000 0.309 41 G C -1.117 173.809 174.900 0.044 0.000 1.273 41 G CA -0.748 44.349 45.100 -0.005 0.000 0.798 41 G HN 0.353 nan 8.290 nan 0.000 0.509 42 E N -0.587 119.589 120.200 -0.040 0.000 2.231 42 E HA 0.412 4.708 4.350 -0.091 0.000 0.277 42 E C -1.341 175.211 176.600 -0.080 0.000 0.999 42 E CA -0.303 56.130 56.400 0.054 0.000 0.827 42 E CB 1.804 31.532 29.700 0.046 0.000 1.101 42 E HN 0.383 nan 8.360 nan 0.000 0.393 43 W N 1.182 122.528 121.300 0.077 0.000 2.627 43 W HA 0.362 4.963 4.660 -0.098 0.000 0.339 43 W C 0.004 176.595 176.519 0.120 0.000 1.058 43 W CA -0.374 57.041 57.345 0.117 0.000 1.223 43 W CB 1.884 31.433 29.460 0.148 0.000 1.389 43 W HN 0.386 nan 8.180 nan 0.000 0.541 44 T N -0.602 114.163 114.554 0.351 0.000 2.906 44 T HA 0.645 4.940 4.350 -0.091 0.000 0.295 44 T C -1.908 172.987 174.700 0.325 0.000 1.075 44 T CA -0.724 61.532 62.100 0.261 0.000 1.005 44 T CB 2.125 71.058 68.868 0.109 0.000 1.136 44 T HN 0.339 nan 8.240 nan 0.000 0.498 45 Y N 1.048 121.360 120.300 0.019 0.000 2.421 45 Y HA 0.588 5.073 4.550 -0.109 0.000 0.339 45 Y C -1.715 174.085 175.900 -0.166 0.000 0.996 45 Y CA -1.303 56.642 58.100 -0.259 0.000 1.046 45 Y CB 2.060 40.272 38.460 -0.413 0.000 1.226 45 Y HN 0.839 nan 8.280 nan 0.000 0.445 46 D N 4.416 124.255 120.400 -0.935 0.000 2.461 46 D HA 0.145 4.730 4.640 -0.091 0.000 0.240 46 D C 0.242 175.945 176.300 -0.996 0.000 1.094 46 D CA -0.156 53.412 54.000 -0.720 0.000 0.868 46 D CB 1.257 41.846 40.800 -0.352 0.000 1.062 46 D HN 0.821 nan 8.370 nan 0.000 0.530 47 D N 2.570 122.444 120.400 -0.877 0.000 2.263 47 D HA -0.109 4.476 4.640 -0.091 0.000 0.208 47 D C 1.687 177.859 176.300 -0.213 0.000 0.971 47 D CA 1.240 54.963 54.000 -0.462 0.000 0.867 47 D CB 0.369 41.133 40.800 -0.060 0.000 0.929 47 D HN 0.415 nan 8.370 nan 0.000 0.492 48 A N -0.681 122.021 122.820 -0.198 0.000 2.119 48 A HA -0.011 4.255 4.320 -0.091 0.000 0.217 48 A C 1.948 179.470 177.584 -0.102 0.000 1.153 48 A CA 1.756 53.725 52.037 -0.113 0.000 0.692 48 A CB -0.388 18.555 19.000 -0.094 0.000 0.799 48 A HN 0.381 nan 8.150 nan 0.000 0.458 49 T N -5.489 108.983 114.554 -0.136 0.000 3.111 49 T HA 0.229 4.525 4.350 -0.091 0.000 0.284 49 T C 0.251 174.916 174.700 -0.058 0.000 0.983 49 T CA 0.059 62.106 62.100 -0.087 0.000 0.900 49 T CB 0.151 68.972 68.868 -0.078 0.000 1.132 49 T HN 0.187 nan 8.240 nan 0.000 0.531 50 K N 1.361 121.721 120.400 -0.066 0.000 3.035 50 K HA -0.114 4.151 4.320 -0.091 0.000 0.262 50 K C -0.546 176.213 176.600 0.265 0.000 1.024 50 K CA 0.755 57.115 56.287 0.123 0.000 0.748 50 K CB -2.775 29.700 32.500 -0.040 0.000 1.247 50 K HN 0.614 nan 8.250 nan 0.000 0.482 51 T N 0.598 115.173 114.554 0.035 0.000 2.812 51 T HA 0.639 4.934 4.350 -0.091 0.000 0.282 51 T C -0.016 174.718 174.700 0.056 0.000 0.990 51 T CA -0.518 61.652 62.100 0.116 0.000 0.960 51 T CB 0.720 69.598 68.868 0.018 0.000 0.948 51 T HN 0.040 nan 8.240 nan 0.000 0.438 52 F N 2.142 122.273 119.950 0.302 0.000 2.399 52 F HA 0.630 5.093 4.527 -0.106 0.000 0.328 52 F C 1.239 177.079 175.800 0.066 0.000 1.084 52 F CA -0.650 57.535 58.000 0.309 0.000 1.053 52 F CB 1.599 40.848 39.000 0.416 0.000 1.209 52 F HN 0.498 nan 8.300 nan 0.000 0.502 53 T N -0.454 114.231 114.554 0.219 0.000 2.893 53 T HA 0.725 5.020 4.350 -0.091 0.000 0.291 53 T C -1.419 173.092 174.700 -0.315 0.000 1.028 53 T CA -0.897 61.174 62.100 -0.048 0.000 0.995 53 T CB 1.628 70.464 68.868 -0.053 0.000 1.051 53 T HN 0.594 nan 8.240 nan 0.000 0.470 54 V N 1.939 121.515 119.914 -0.563 0.000 2.638 54 V HA 0.762 4.827 4.120 -0.091 0.000 0.306 54 V C -1.090 174.730 176.094 -0.458 0.000 1.052 54 V CA -0.141 61.608 62.300 -0.918 0.000 0.885 54 V CB 2.107 32.998 31.823 -1.552 0.000 0.999 54 V HN 1.245 nan 8.190 nan 0.000 0.424 55 T N 6.296 120.645 114.554 -0.343 0.000 2.879 55 T HA 0.513 4.808 4.350 -0.091 0.000 0.290 55 T C -0.589 174.032 174.700 -0.131 0.000 0.993 55 T CA -0.503 61.488 62.100 -0.182 0.000 0.975 55 T CB 1.625 70.421 68.868 -0.121 0.000 0.981 55 T HN 0.796 nan 8.240 nan 0.000 0.439 56 E N 0.000 120.144 120.200 -0.093 0.000 0.000 56 E HA 0.000 4.295 4.350 -0.091 0.000 0.000 56 E CA 0.000 56.368 56.400 -0.053 0.000 0.000 56 E CB 0.000 29.675 29.700 -0.042 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000