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 1abq_1_A DATA FIRST_RESID 65 DATA SEQUENCE LFVALYDFVA SGDNTLSITK GEKLRVLGYN HNGEWCEAQT KNGQGWVPSN DATA SEQUENCE YITPVN 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 65 L HA 0.000 nan 4.340 nan 0.000 0.249 65 L C 0.000 177.037 176.870 0.278 0.000 1.165 65 L CA 0.000 54.953 54.840 0.189 0.000 0.813 65 L CB 0.000 42.113 42.059 0.089 0.000 0.961 66 F N 0.078 120.020 119.950 -0.014 0.000 2.613 66 F HA 0.787 5.314 4.527 0.001 0.000 0.310 66 F C -0.517 175.271 175.800 -0.021 0.000 1.085 66 F CA -0.692 57.298 58.000 -0.016 0.000 0.945 66 F CB 2.176 41.165 39.000 -0.018 0.000 1.298 66 F HN -0.024 nan 8.300 nan 0.000 0.455 67 V N 1.596 121.583 119.914 0.121 0.000 2.876 67 V HA 0.835 4.958 4.120 0.004 0.000 0.312 67 V C -0.865 175.249 176.094 0.034 0.000 1.085 67 V CA -0.890 61.442 62.300 0.053 0.000 0.945 67 V CB 2.037 33.857 31.823 -0.005 0.000 1.017 67 V HN 0.922 nan 8.190 nan 0.000 0.428 68 A N 5.025 127.854 122.820 0.015 0.000 2.366 68 A HA 0.570 4.893 4.320 0.004 0.000 0.272 68 A C 0.566 178.072 177.584 -0.130 0.000 1.135 68 A CA -0.193 51.833 52.037 -0.018 0.000 0.804 68 A CB 0.362 19.382 19.000 0.034 0.000 1.064 68 A HN 0.897 nan 8.150 nan 0.000 0.499 69 L N 1.143 122.177 121.223 -0.315 0.000 2.354 69 L HA 0.168 4.510 4.340 0.004 0.000 0.212 69 L C -0.361 176.085 176.870 -0.707 0.000 1.091 69 L CA 0.598 55.074 54.840 -0.606 0.000 0.828 69 L CB -0.288 41.191 42.059 -0.967 0.000 0.973 69 L HN 0.748 nan 8.230 nan 0.000 0.461 70 Y N -1.691 118.518 120.300 -0.151 0.000 2.644 70 Y HA 0.410 4.963 4.550 0.005 0.000 0.338 70 Y C -0.720 175.162 175.900 -0.030 0.000 1.119 70 Y CA -2.301 55.684 58.100 -0.192 0.000 1.060 70 Y CB 0.416 38.576 38.460 -0.499 0.000 1.294 70 Y HN -0.225 nan 8.280 nan 0.000 0.472 71 D N 0.932 121.461 120.400 0.215 0.000 2.302 71 D HA 0.353 4.996 4.640 0.004 0.000 0.248 71 D C -1.427 175.135 176.300 0.437 0.000 1.094 71 D CA 0.314 54.464 54.000 0.250 0.000 0.897 71 D CB 0.648 41.542 40.800 0.157 0.000 1.200 71 D HN 0.344 nan 8.370 nan 0.000 0.429 72 F N 2.720 122.836 119.950 0.276 0.000 2.539 72 F HA 0.385 4.914 4.527 0.004 0.000 0.328 72 F C -1.311 174.591 175.800 0.169 0.000 1.148 72 F CA -0.925 57.251 58.000 0.293 0.000 0.940 72 F CB 1.079 40.255 39.000 0.294 0.000 1.194 72 F HN 0.065 nan 8.300 nan 0.000 0.438 73 V N 6.347 125.990 119.914 -0.451 0.000 2.406 73 V HA 0.571 4.694 4.120 0.004 0.000 0.272 73 V C 0.461 176.101 176.094 -0.756 0.000 1.043 73 V CA -0.588 61.471 62.300 -0.401 0.000 0.915 73 V CB 0.981 32.690 31.823 -0.190 0.000 0.988 73 V HN 0.969 nan 8.190 nan 0.000 0.466 74 A N 4.697 127.241 122.820 -0.460 0.000 2.524 74 A HA 0.440 4.762 4.320 0.004 0.000 0.250 74 A C 1.072 178.548 177.584 -0.180 0.000 1.078 74 A CA 0.547 52.407 52.037 -0.295 0.000 0.761 74 A CB 0.121 19.085 19.000 -0.060 0.000 1.012 74 A HN 1.079 nan 8.150 nan 0.000 0.500 75 S N 2.959 118.600 115.700 -0.099 0.000 2.910 75 S HA 0.680 5.152 4.470 0.004 0.000 0.167 75 S C 0.953 175.558 174.600 0.009 0.000 0.681 75 S CA 0.275 58.458 58.200 -0.029 0.000 0.828 75 S CB -0.453 62.754 63.200 0.012 0.000 0.739 75 S HN 1.347 nan 8.310 nan 0.000 0.611 76 G N -0.473 108.345 108.800 0.030 0.000 3.108 76 G HA2 0.476 4.439 3.960 0.004 0.000 0.268 76 G HA3 0.476 4.439 3.960 0.004 0.000 0.268 76 G C -0.892 173.989 174.900 -0.031 0.000 1.361 76 G CA 0.088 45.188 45.100 -0.001 0.000 1.047 76 G HN 0.595 nan 8.290 nan 0.000 0.540 77 D N -1.063 119.286 120.400 -0.084 0.000 2.835 77 D HA -0.221 4.421 4.640 0.004 0.000 0.230 77 D C 0.595 176.857 176.300 -0.063 0.000 1.130 77 D CA 1.428 55.319 54.000 -0.181 0.000 0.738 77 D CB -2.014 38.541 40.800 -0.408 0.000 1.090 77 D HN 1.176 nan 8.370 nan 0.000 0.433 78 N N -1.603 117.109 118.700 0.020 0.000 2.722 78 N HA -0.298 4.445 4.740 0.004 0.000 0.274 78 N C -0.140 175.477 175.510 0.178 0.000 0.987 78 N CA 1.281 54.385 53.050 0.091 0.000 0.817 78 N CB -1.342 37.202 38.487 0.094 0.000 0.921 78 N HN 0.482 nan 8.380 nan 0.000 0.565 79 T N -1.967 112.695 114.554 0.180 0.000 2.770 79 T HA 0.572 4.925 4.350 0.004 0.000 0.281 79 T C 0.197 175.046 174.700 0.248 0.000 0.981 79 T CA -0.947 61.344 62.100 0.319 0.000 0.955 79 T CB 1.538 70.691 68.868 0.474 0.000 1.060 79 T HN 0.362 nan 8.240 nan 0.000 0.531 80 L N -0.084 121.334 121.223 0.324 0.000 2.354 80 L HA 0.645 4.988 4.340 0.004 0.000 0.264 80 L C -0.456 176.571 176.870 0.262 0.000 1.008 80 L CA -0.455 54.508 54.840 0.204 0.000 0.819 80 L CB 2.441 44.578 42.059 0.131 0.000 1.339 80 L HN 0.814 nan 8.230 nan 0.000 0.420 81 S N 3.292 119.077 115.700 0.141 0.000 2.525 81 S HA 0.751 5.224 4.470 0.004 0.000 0.278 81 S C -0.648 174.053 174.600 0.168 0.000 1.234 81 S CA -0.195 58.079 58.200 0.123 0.000 1.058 81 S CB 0.934 64.152 63.200 0.030 0.000 0.983 81 S HN 0.412 nan 8.310 nan 0.000 0.495 82 I N 2.009 122.716 120.570 0.228 0.000 2.722 82 I HA 0.386 4.559 4.170 0.004 0.000 0.295 82 I C -0.001 176.225 176.117 0.182 0.000 1.161 82 I CA -0.097 61.322 61.300 0.199 0.000 1.032 82 I CB 2.560 40.702 38.000 0.237 0.000 1.244 82 I HN 0.721 nan 8.210 nan 0.000 0.421 83 T N 1.572 116.199 114.554 0.121 0.000 2.940 83 T HA 0.519 4.872 4.350 0.004 0.000 0.288 83 T C -0.253 174.491 174.700 0.074 0.000 1.033 83 T CA -1.019 61.139 62.100 0.096 0.000 1.033 83 T CB 1.452 70.359 68.868 0.065 0.000 1.079 83 T HN 0.510 nan 8.240 nan 0.000 0.496 84 K N 0.108 120.543 120.400 0.058 0.000 2.436 84 K HA 0.354 4.677 4.320 0.004 0.000 0.275 84 K C 1.430 178.035 176.600 0.008 0.000 0.999 84 K CA 1.175 57.474 56.287 0.020 0.000 0.980 84 K CB -0.405 32.109 32.500 0.023 0.000 0.919 84 K HN 1.094 nan 8.250 nan 0.000 0.484 85 G N 2.211 111.002 108.800 -0.015 0.000 2.168 85 G HA2 -0.340 3.622 3.960 0.004 0.000 0.263 85 G HA3 -0.340 3.622 3.960 0.004 0.000 0.263 85 G C -0.021 174.883 174.900 0.007 0.000 0.977 85 G CA 0.724 45.818 45.100 -0.010 0.000 0.659 85 G HN 0.728 nan 8.290 nan 0.000 0.533 86 E N 0.557 120.769 120.200 0.020 0.000 2.366 86 E HA 0.471 4.823 4.350 0.004 0.000 0.266 86 E C 0.249 176.873 176.600 0.039 0.000 1.051 86 E CA -0.560 55.859 56.400 0.032 0.000 0.884 86 E CB 0.405 30.132 29.700 0.045 0.000 1.006 86 E HN 0.025 nan 8.360 nan 0.000 0.417 87 K N 4.426 124.848 120.400 0.037 0.000 2.248 87 K HA 0.340 4.663 4.320 0.004 0.000 0.281 87 K C -0.592 176.034 176.600 0.044 0.000 1.054 87 K CA -0.401 55.913 56.287 0.046 0.000 0.903 87 K CB 0.488 33.009 32.500 0.034 0.000 1.077 87 K HN 0.471 nan 8.250 nan 0.000 0.474 88 L N 0.131 121.391 121.223 0.062 0.000 2.376 88 L HA 0.696 5.039 4.340 0.004 0.000 0.258 88 L C -0.714 176.158 176.870 0.004 0.000 1.013 88 L CA -1.355 53.495 54.840 0.016 0.000 0.822 88 L CB 1.730 43.788 42.059 -0.001 0.000 1.388 88 L HN 0.201 nan 8.230 nan 0.000 0.413 89 R N 0.844 121.296 120.500 -0.080 0.000 2.439 89 R HA 0.654 4.997 4.340 0.004 0.000 0.310 89 R C -1.128 175.005 176.300 -0.279 0.000 0.955 89 R CA -0.589 55.439 56.100 -0.119 0.000 0.853 89 R CB 2.159 32.422 30.300 -0.061 0.000 1.171 89 R HN 0.477 nan 8.270 nan 0.000 0.449 90 V N 5.311 124.929 119.914 -0.492 0.000 2.488 90 V HA 0.106 4.229 4.120 0.004 0.000 0.277 90 V C 1.030 176.913 176.094 -0.352 0.000 1.046 90 V CA 0.012 61.963 62.300 -0.582 0.000 0.986 90 V CB 1.004 32.220 31.823 -1.012 0.000 0.989 90 V HN 0.753 nan 8.190 nan 0.000 0.475 91 L N 4.036 125.062 121.223 -0.329 0.000 2.463 91 L HA 0.531 4.873 4.340 0.004 0.000 0.219 91 L C 1.005 177.767 176.870 -0.179 0.000 1.088 91 L CA 0.802 55.512 54.840 -0.217 0.000 0.849 91 L CB 0.276 42.210 42.059 -0.208 0.000 1.012 91 L HN 0.848 nan 8.230 nan 0.000 0.468 92 G N -2.289 106.345 108.800 -0.276 0.000 2.328 92 G HA2 0.301 4.264 3.960 0.004 0.000 0.295 92 G HA3 0.301 4.264 3.960 0.004 0.000 0.295 92 G C -2.002 172.758 174.900 -0.232 0.000 1.413 92 G CA -0.681 44.349 45.100 -0.117 0.000 0.817 92 G HN -0.265 nan 8.290 nan 0.000 0.546 93 Y N -0.171 120.211 120.300 0.138 0.000 2.732 93 Y HA 0.503 5.055 4.550 0.002 0.000 0.327 93 Y C 1.659 177.790 175.900 0.385 0.000 1.162 93 Y CA -0.341 57.907 58.100 0.248 0.000 1.238 93 Y CB 1.071 39.625 38.460 0.157 0.000 1.443 93 Y HN 0.545 nan 8.280 nan 0.000 0.584 94 N N -0.176 118.825 118.700 0.501 0.000 2.205 94 N HA -0.004 4.739 4.740 0.004 0.000 0.201 94 N C 0.453 176.137 175.510 0.290 0.000 1.128 94 N CA 1.199 54.421 53.050 0.287 0.000 0.867 94 N CB 0.202 38.693 38.487 0.006 0.000 0.996 94 N HN 1.108 nan 8.380 nan 0.000 0.503 95 H N 0.394 119.569 119.070 0.175 0.000 4.639 95 H HA -0.213 4.345 4.556 0.004 0.000 0.086 95 H C -0.063 175.309 175.328 0.074 0.000 0.628 95 H CA 1.078 57.185 56.048 0.099 0.000 0.905 95 H CB -1.940 27.856 29.762 0.057 0.000 0.405 95 H HN 0.250 nan 8.280 nan 0.000 0.813 96 N N 3.187 121.529 118.700 -0.596 0.000 2.550 96 N HA 0.180 4.922 4.740 0.004 0.000 0.186 96 N C 1.798 177.235 175.510 -0.123 0.000 1.110 96 N CA 2.235 55.103 53.050 -0.304 0.000 0.912 96 N CB -0.287 37.960 38.487 -0.400 0.000 0.968 96 N HN 1.155 nan 8.380 nan 0.000 0.448 97 G N -0.151 108.620 108.800 -0.049 0.000 2.159 97 G HA2 -0.340 3.623 3.960 0.004 0.000 0.256 97 G HA3 -0.340 3.623 3.960 0.004 0.000 0.256 97 G C 0.622 175.573 174.900 0.085 0.000 0.977 97 G CA 0.428 45.560 45.100 0.054 0.000 0.652 97 G HN 0.508 nan 8.290 nan 0.000 0.531 98 E N -1.632 118.581 120.200 0.022 0.000 2.358 98 E HA 0.130 4.482 4.350 0.004 0.000 0.195 98 E C 0.377 176.791 176.600 -0.310 0.000 1.010 98 E CA 0.591 56.918 56.400 -0.121 0.000 0.856 98 E CB 0.175 29.802 29.700 -0.123 0.000 0.795 98 E HN 0.678 nan 8.360 nan 0.000 0.504 99 W N -0.378 120.956 121.300 0.057 0.000 3.022 99 W HA 0.372 5.034 4.660 0.003 0.000 0.335 99 W C -0.913 175.779 176.519 0.288 0.000 1.133 99 W CA -0.800 56.624 57.345 0.132 0.000 1.219 99 W CB 1.132 30.652 29.460 0.099 0.000 1.409 99 W HN -0.219 nan 8.180 nan 0.000 0.507 100 C N 1.515 121.034 119.300 0.365 0.000 2.456 100 C HA 0.488 4.951 4.460 0.004 0.000 0.325 100 C C 0.068 174.937 174.990 -0.201 0.000 1.217 100 C CA -0.826 58.153 59.018 -0.066 0.000 1.687 100 C CB 1.233 28.765 27.740 -0.346 0.000 2.270 100 C HN 0.690 nan 8.230 nan 0.000 0.499 101 E N 1.694 121.514 120.200 -0.634 0.000 2.089 101 E HA 0.587 4.940 4.350 0.004 0.000 0.284 101 E C -0.261 176.014 176.600 -0.541 0.000 1.023 101 E CA -0.007 55.836 56.400 -0.928 0.000 0.819 101 E CB 0.517 29.532 29.700 -1.141 0.000 1.076 101 E HN 0.850 nan 8.360 nan 0.000 0.396 102 A N 4.344 126.924 122.820 -0.400 0.000 2.387 102 A HA 0.603 4.925 4.320 0.004 0.000 0.298 102 A C -0.979 176.482 177.584 -0.205 0.000 1.165 102 A CA -0.751 51.114 52.037 -0.287 0.000 0.814 102 A CB 1.598 20.463 19.000 -0.225 0.000 1.357 102 A HN 0.694 nan 8.150 nan 0.000 0.443 103 Q N -0.269 119.437 119.800 -0.156 0.000 2.347 103 Q HA 0.609 4.951 4.340 0.004 0.000 0.271 103 Q C -0.531 175.431 176.000 -0.064 0.000 1.064 103 Q CA -0.620 55.122 55.803 -0.103 0.000 0.800 103 Q CB 2.491 31.171 28.738 -0.097 0.000 1.304 103 Q HN 0.968 nan 8.270 nan 0.000 0.438 104 T N -2.108 112.424 114.554 -0.037 0.000 2.626 104 T HA 0.404 4.757 4.350 0.004 0.000 0.279 104 T C 0.161 174.855 174.700 -0.010 0.000 0.983 104 T CA -0.776 61.316 62.100 -0.013 0.000 1.059 104 T CB 0.812 69.683 68.868 0.006 0.000 1.396 104 T HN 0.384 nan 8.240 nan 0.000 0.519 105 K N 0.227 120.628 120.400 0.000 0.000 2.525 105 K HA 0.293 4.616 4.320 0.004 0.000 0.192 105 K C 1.230 177.830 176.600 0.001 0.000 1.029 105 K CA 0.548 56.835 56.287 0.000 0.000 1.029 105 K CB -0.241 32.262 32.500 0.005 0.000 0.814 105 K HN 0.510 nan 8.250 nan 0.000 0.503 106 N N -0.859 117.842 118.700 0.002 0.000 2.210 106 N HA 0.143 4.885 4.740 0.004 0.000 0.203 106 N C 0.279 175.787 175.510 -0.002 0.000 1.175 106 N CA 0.032 53.084 53.050 0.004 0.000 0.894 106 N CB 1.339 39.835 38.487 0.014 0.000 1.041 106 N HN 0.202 nan 8.380 nan 0.000 0.506 107 G N 0.407 109.200 108.800 -0.011 0.000 2.398 107 G HA2 0.046 4.009 3.960 0.004 0.000 0.251 107 G HA3 0.046 4.009 3.960 0.004 0.000 0.251 107 G C -2.085 172.790 174.900 -0.042 0.000 1.277 107 G CA -0.716 44.371 45.100 -0.021 0.000 0.927 107 G HN 0.062 nan 8.290 nan 0.000 0.477 108 Q N -0.444 119.323 119.800 -0.055 0.000 2.284 108 Q HA 0.592 4.934 4.340 0.004 0.000 0.269 108 Q C -0.466 175.461 176.000 -0.122 0.000 1.026 108 Q CA -0.046 55.694 55.803 -0.105 0.000 0.831 108 Q CB 1.786 30.453 28.738 -0.118 0.000 1.322 108 Q HN 2.057 nan 8.270 nan 0.000 0.419 109 G N 1.801 110.488 108.800 -0.187 0.000 2.342 109 G HA2 0.299 4.262 3.960 0.004 0.000 0.297 109 G HA3 0.299 4.262 3.960 0.004 0.000 0.297 109 G C -2.231 172.517 174.900 -0.253 0.000 1.313 109 G CA -0.990 43.992 45.100 -0.197 0.000 0.830 109 G HN 0.501 nan 8.290 nan 0.000 0.506 110 W N 0.765 122.095 121.300 0.050 0.000 2.311 110 W HA 0.505 5.168 4.660 0.006 0.000 0.310 110 W C 0.606 177.294 176.519 0.281 0.000 1.274 110 W CA -0.239 57.175 57.345 0.115 0.000 1.215 110 W CB 1.516 30.952 29.460 -0.040 0.000 1.227 110 W HN 0.471 nan 8.180 nan 0.000 0.523 111 V N 2.222 122.375 119.914 0.398 0.000 2.823 111 V HA 0.677 4.799 4.120 0.004 0.000 0.312 111 V C -2.715 173.215 176.094 -0.275 0.000 1.072 111 V CA -3.659 58.626 62.300 -0.024 0.000 0.937 111 V CB 1.837 33.622 31.823 -0.065 0.000 1.013 111 V HN 0.250 nan 8.190 nan 0.000 0.430 112 P HA 0.180 nan 4.420 nan 0.000 0.269 112 P C 1.014 178.028 177.300 -0.476 0.000 1.209 112 P CA 0.542 62.977 63.100 -1.107 0.000 0.776 112 P CB 0.894 31.697 31.700 -1.494 0.000 0.876 113 S N 2.511 118.016 115.700 -0.325 0.000 2.348 113 S HA -0.204 4.269 4.470 0.004 0.000 0.221 113 S C 1.363 175.990 174.600 0.045 0.000 1.033 113 S CA 1.619 59.797 58.200 -0.037 0.000 1.010 113 S CB -1.458 61.755 63.200 0.022 0.000 0.891 113 S HN 0.570 nan 8.310 nan 0.000 0.442 114 N N 0.525 119.256 118.700 0.052 0.000 2.609 114 N HA -0.068 4.675 4.740 0.004 0.000 0.190 114 N C 0.692 176.378 175.510 0.295 0.000 1.157 114 N CA 0.575 53.724 53.050 0.165 0.000 0.918 114 N CB -0.835 37.748 38.487 0.159 0.000 0.978 114 N HN 0.500 nan 8.380 nan 0.000 0.448 115 Y N 0.835 121.114 120.300 -0.035 0.000 2.500 115 Y HA 0.346 4.898 4.550 0.004 0.000 0.270 115 Y C 1.194 177.027 175.900 -0.112 0.000 1.134 115 Y CA -0.809 57.263 58.100 -0.047 0.000 1.293 115 Y CB 0.129 38.560 38.460 -0.049 0.000 1.063 115 Y HN 0.176 nan 8.280 nan 0.000 0.534 116 I N -3.191 117.445 120.570 0.110 0.000 2.957 116 I HA 0.667 4.839 4.170 0.004 0.000 0.310 116 I C -0.587 175.605 176.117 0.124 0.000 1.063 116 I CA -0.828 60.545 61.300 0.122 0.000 1.033 116 I CB 2.549 40.679 38.000 0.217 0.000 1.230 116 I HN -0.293 nan 8.210 nan 0.000 0.447 117 T N 3.699 118.301 114.554 0.079 0.000 2.881 117 T HA 0.491 4.844 4.350 0.004 0.000 0.291 117 T C -2.021 172.414 174.700 -0.441 0.000 0.990 117 T CA -1.713 60.338 62.100 -0.082 0.000 0.976 117 T CB 1.676 70.474 68.868 -0.116 0.000 0.970 117 T HN 0.584 nan 8.240 nan 0.000 0.438 118 P HA -0.033 nan 4.420 nan 0.000 0.226 118 P C 1.068 177.947 177.300 -0.702 0.000 1.146 118 P CA 0.515 62.830 63.100 -1.308 0.000 0.773 118 P CB -0.465 30.910 31.700 -0.543 0.000 0.772 119 V N -2.480 117.190 119.914 -0.408 0.000 3.766 119 V HA 0.223 4.345 4.120 0.004 0.000 0.286 119 V C 0.603 176.562 176.094 -0.224 0.000 1.055 119 V CA -0.511 61.643 62.300 -0.244 0.000 1.060 119 V CB -1.082 30.648 31.823 -0.156 0.000 1.210 119 V HN 0.339 nan 8.190 nan 0.000 0.457 120 N N 0.000 118.619 118.700 -0.134 0.000 0.000 120 N HA 0.000 4.743 4.740 0.004 0.000 0.000 120 N CA 0.000 52.998 53.050 -0.087 0.000 0.000 120 N CB 0.000 38.441 38.487 -0.077 0.000 0.000 120 N HN 0.000 nan 8.380 nan 0.000 0.000