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 2kng_1_A DATA FIRST_RESID 66 DATA SEQUENCE SGSGRGRGAI DREQSAAIRE WARRNGHNVS TRGRIPADVI DAYHAATLEH DATA SEQUENCE HHHHH 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 66 S HA 0.000 4.470 4.470 0.000 0.000 0.327 66 S C 0.000 174.600 174.600 0.000 0.000 1.055 66 S CA 0.000 58.200 58.200 0.000 0.000 1.107 66 S CB 0.000 63.200 63.200 0.000 0.000 0.593 67 G N 1.808 110.608 108.800 0.000 0.000 2.796 67 G HA2 -0.210 3.750 3.960 0.000 0.000 0.226 67 G HA3 -0.210 3.750 3.960 0.000 0.000 0.226 67 G C -0.916 173.984 174.900 0.000 0.000 1.381 67 G CA -0.886 44.215 45.100 0.000 0.000 0.867 67 G HN 0.069 8.360 8.290 0.000 0.000 0.552 68 S N 1.265 116.965 115.700 0.000 0.000 2.572 68 S HA 0.089 4.560 4.470 0.000 0.000 0.279 68 S C -0.317 174.283 174.600 0.000 0.000 1.341 68 S CA 0.463 58.663 58.200 0.000 0.000 1.043 68 S CB 1.184 64.384 63.200 0.001 0.000 0.887 68 S HN 0.072 8.383 8.310 0.000 0.000 0.516 69 G N 1.416 110.216 108.800 0.000 0.000 2.428 69 G HA2 -0.033 3.927 3.960 0.000 0.000 0.305 69 G HA3 -0.033 3.927 3.960 0.000 0.000 0.305 69 G C -0.440 174.460 174.900 0.000 0.000 1.260 69 G CA -0.221 44.879 45.100 0.000 0.000 0.853 69 G HN -0.088 8.202 8.290 0.000 0.000 0.480 70 R N -0.520 119.980 120.500 -0.000 0.000 2.237 70 R HA -0.147 4.193 4.340 -0.000 0.000 0.219 70 R C 2.367 178.667 176.300 -0.000 0.000 1.080 70 R CA 1.792 57.892 56.100 -0.000 0.000 0.995 70 R CB -0.302 29.998 30.300 -0.000 0.000 0.875 70 R HN 0.351 8.621 8.270 -0.000 0.000 0.462 71 G N -0.492 108.308 108.800 -0.000 0.000 2.535 71 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 71 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 71 G C 0.527 175.427 174.900 -0.000 0.000 1.122 71 G CA 0.288 45.388 45.100 -0.000 0.000 0.769 71 G HN 0.181 8.431 8.290 -0.000 0.040 0.549 72 R N -0.360 120.140 120.500 -0.000 0.000 2.193 72 R HA -0.246 4.094 4.340 0.000 0.000 0.229 72 R C 1.116 177.416 176.300 -0.000 0.000 1.110 72 R CA 0.663 56.763 56.100 0.000 0.000 0.988 72 R CB 0.074 30.374 30.300 0.000 0.000 0.871 72 R HN -0.752 7.467 8.270 -0.000 0.051 0.458 73 G N -1.261 107.538 108.800 -0.000 0.000 2.168 73 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.263 73 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.263 73 G C -0.594 174.305 174.900 -0.001 0.000 0.977 73 G CA 0.088 45.187 45.100 -0.001 0.000 0.659 73 G HN -0.335 7.916 8.290 -0.000 0.039 0.533 74 A N -0.548 122.272 122.820 -0.001 0.000 2.407 74 A HA 0.047 4.475 4.320 -0.001 -0.108 0.248 74 A C -0.370 177.213 177.584 -0.001 0.000 1.082 74 A CA -0.234 51.803 52.037 -0.001 0.000 0.785 74 A CB 1.171 20.172 19.000 0.000 0.000 1.020 74 A HN -0.381 7.714 8.150 -0.000 0.055 0.489 75 I N 0.511 121.080 120.570 -0.002 0.000 2.607 75 I HA 0.142 4.310 4.170 -0.002 0.000 0.305 75 I C 0.572 176.688 176.117 -0.002 0.000 0.995 75 I CA -1.400 59.899 61.300 -0.003 0.000 1.148 75 I CB 1.050 39.047 38.000 -0.005 0.000 1.323 75 I HN 0.292 8.876 8.210 -0.002 -0.375 0.461 76 D N 4.554 124.953 120.400 -0.001 0.000 2.201 76 D HA -0.088 4.552 4.640 0.001 0.000 0.209 76 D C 0.585 176.885 176.300 0.001 0.000 0.961 76 D CA 1.711 55.711 54.000 0.000 0.000 0.861 76 D CB 0.632 41.432 40.800 0.001 0.000 0.997 76 D HN 0.288 8.657 8.370 -0.002 0.000 0.486 77 R N 0.186 120.685 120.500 -0.002 0.000 3.351 77 R HA 0.189 4.530 4.340 0.001 0.000 0.296 77 R C 0.207 176.500 176.300 -0.011 0.000 1.427 77 R CA -0.619 55.479 56.100 -0.003 0.000 1.257 77 R CB -0.877 29.421 30.300 -0.003 0.000 1.378 77 R HN 0.027 8.295 8.270 -0.003 0.000 0.610 78 E N 0.131 120.326 120.200 -0.009 0.000 2.401 78 E HA -0.347 3.994 4.350 -0.015 0.000 0.199 78 E C 1.012 177.598 176.600 -0.023 0.000 1.023 78 E CA 2.280 58.672 56.400 -0.013 0.000 0.859 78 E CB -0.211 29.485 29.700 -0.006 0.000 0.780 78 E HN 0.126 8.388 8.360 -0.004 0.095 0.523 79 Q N -1.832 117.952 119.800 -0.027 0.000 2.439 79 Q HA -0.269 4.042 4.340 -0.049 0.000 0.211 79 Q C 2.128 178.061 176.000 -0.111 0.000 0.978 79 Q CA 1.829 57.599 55.803 -0.056 0.000 0.897 79 Q CB -0.959 27.759 28.738 -0.033 0.000 0.956 79 Q HN 0.266 8.476 8.270 -0.015 0.051 0.483 80 S N 0.346 115.997 115.700 -0.083 0.000 2.374 80 S HA -0.416 3.984 4.470 -0.117 0.000 0.227 80 S C 1.554 176.107 174.600 -0.079 0.000 1.037 80 S CA 3.053 61.201 58.200 -0.086 0.000 1.024 80 S CB -0.427 62.744 63.200 -0.049 0.000 0.861 80 S HN 0.041 8.266 8.310 -0.053 0.053 0.456 81 A N 1.223 124.011 122.820 -0.054 0.000 1.933 81 A HA -0.375 3.928 4.320 -0.028 0.000 0.218 81 A C 1.509 179.070 177.584 -0.039 0.000 1.175 81 A CA 2.988 55.004 52.037 -0.036 0.000 0.628 81 A CB -0.720 18.267 19.000 -0.021 0.000 0.814 81 A HN -0.423 7.701 8.150 -0.044 0.000 0.444 82 A N -1.169 121.613 122.820 -0.064 0.000 1.930 82 A HA -0.201 4.117 4.320 -0.002 0.000 0.217 82 A C 2.268 179.778 177.584 -0.123 0.000 1.175 82 A CA 2.714 54.714 52.037 -0.062 0.000 0.627 82 A CB -0.779 18.185 19.000 -0.060 0.000 0.815 82 A HN -0.634 7.379 8.150 -0.074 0.092 0.443 83 I N -1.001 119.394 120.570 -0.291 0.000 2.315 83 I HA -0.546 3.333 4.170 -0.485 0.000 0.248 83 I C 1.636 177.763 176.117 0.016 0.000 1.117 83 I CA 4.274 65.374 61.300 -0.333 0.000 1.404 83 I CB -0.355 37.350 38.000 -0.492 0.000 1.071 83 I HN 0.168 8.205 8.210 -0.289 0.000 0.419 84 R N 0.189 120.684 120.500 -0.008 0.000 2.083 84 R HA -0.520 3.846 4.340 0.044 0.000 0.237 84 R C 1.810 178.133 176.300 0.038 0.000 1.137 84 R CA 4.395 60.510 56.100 0.025 0.000 0.951 84 R CB -0.239 30.059 30.300 -0.003 0.000 0.851 84 R HN 0.347 8.581 8.270 -0.059 0.000 0.434 85 E N -0.569 119.653 120.200 0.037 0.000 2.051 85 E HA -0.346 4.006 4.350 0.004 0.000 0.192 85 E C 1.853 178.488 176.600 0.058 0.000 0.991 85 E CA 2.899 59.320 56.400 0.035 0.000 0.799 85 E CB -0.217 29.505 29.700 0.037 0.000 0.748 85 E HN -0.171 8.201 8.360 0.019 0.000 0.449 86 W N 0.743 122.020 121.300 -0.039 0.000 2.335 86 W HA -0.452 4.211 4.660 0.005 0.000 0.311 86 W C 1.573 178.081 176.519 -0.018 0.000 1.213 86 W CA 4.059 61.406 57.345 0.003 0.000 1.274 86 W CB 0.018 29.533 29.460 0.091 0.000 1.148 86 W HN 0.218 8.556 8.180 0.262 0.000 0.498 87 A N -1.208 121.614 122.820 0.004 0.000 1.902 87 A HA -0.469 3.522 4.320 -0.548 0.000 0.217 87 A C 1.707 179.124 177.584 -0.278 0.000 1.181 87 A CA 2.963 54.888 52.037 -0.187 0.000 0.623 87 A CB -0.888 18.196 19.000 0.140 0.000 0.818 87 A HN 0.348 8.684 8.150 0.311 0.000 0.443 88 R N -0.989 119.417 120.500 -0.157 0.000 2.073 88 R HA -0.330 3.933 4.340 -0.128 0.000 0.234 88 R C 3.112 179.283 176.300 -0.215 0.000 1.134 88 R CA 3.096 59.109 56.100 -0.146 0.000 0.952 88 R CB -0.042 30.212 30.300 -0.076 0.000 0.850 88 R HN 0.068 8.293 8.270 -0.075 0.000 0.433 89 R N -1.466 118.885 120.500 -0.248 0.000 2.120 89 R HA -0.237 3.993 4.340 -0.185 0.000 0.234 89 R C 1.930 177.995 176.300 -0.391 0.000 1.123 89 R CA 2.706 58.648 56.100 -0.263 0.000 0.975 89 R CB -0.202 29.969 30.300 -0.216 0.000 0.866 89 R HN 0.332 8.478 8.270 -0.207 0.000 0.446 90 N N -4.384 113.925 118.700 -0.652 0.000 2.336 90 N HA 0.069 4.451 4.740 -0.597 0.000 0.189 90 N C -0.239 174.811 175.510 -0.768 0.000 1.113 90 N CA 0.492 53.028 53.050 -0.857 0.000 0.858 90 N CB 0.601 38.219 38.487 -1.448 0.000 0.970 90 N HN -0.476 7.357 8.380 -0.739 0.104 0.471 91 G N -1.556 106.968 108.800 -0.460 0.000 2.168 91 G HA2 -0.427 3.434 3.960 -0.166 0.000 0.257 91 G HA3 -0.427 3.426 3.960 -0.180 0.000 0.257 91 G C -0.074 174.762 174.900 -0.105 0.000 0.997 91 G CA 0.887 45.848 45.100 -0.233 0.000 0.708 91 G HN -0.465 7.394 8.290 -0.402 0.190 0.520 92 H N 0.352 119.327 119.070 -0.157 0.000 2.551 92 H HA 0.058 4.569 4.556 -0.075 0.000 0.358 92 H C -0.354 174.938 175.328 -0.060 0.000 1.151 92 H CA -1.076 54.910 56.048 -0.103 0.000 1.374 92 H CB 0.945 30.633 29.762 -0.123 0.000 1.473 92 H HN -0.012 8.006 8.280 -0.379 0.034 0.574 93 N N 1.177 119.935 118.700 0.097 0.000 2.468 93 N HA -0.133 4.627 4.740 0.032 0.000 0.265 93 N C -1.082 174.458 175.510 0.051 0.000 1.199 93 N CA 0.917 53.995 53.050 0.048 0.000 0.928 93 N CB 0.197 38.700 38.487 0.027 0.000 1.059 93 N HN 0.170 8.605 8.380 0.092 0.000 0.467 94 V N 3.318 123.253 119.914 0.035 0.000 3.048 94 V HA 0.092 4.233 4.120 0.034 0.000 0.303 94 V C -1.570 174.533 176.094 0.015 0.000 1.214 94 V CA -1.040 61.279 62.300 0.032 0.000 0.984 94 V CB 2.626 34.476 31.823 0.045 0.000 1.054 94 V HN 0.042 8.246 8.190 0.022 0.000 0.430 95 S N 3.807 119.513 115.700 0.011 0.000 2.593 95 S HA 0.260 4.732 4.470 0.003 0.000 0.269 95 S C 0.831 175.432 174.600 0.001 0.000 1.334 95 S CA -0.380 57.822 58.200 0.004 0.000 1.015 95 S CB 0.841 64.043 63.200 0.002 0.000 0.912 95 S HN 0.374 8.692 8.310 0.013 0.000 0.541 96 T N 0.993 115.546 114.554 -0.002 0.000 2.904 96 T HA -0.102 4.246 4.350 -0.004 0.000 0.267 96 T C -0.011 174.686 174.700 -0.005 0.000 1.059 96 T CA 2.057 64.155 62.100 -0.004 0.000 1.137 96 T CB 0.192 69.058 68.868 -0.004 0.000 0.879 96 T HN 0.210 8.450 8.240 -0.001 0.000 0.467 97 R N -0.310 120.188 120.500 -0.004 0.000 2.836 97 R HA 0.245 4.581 4.340 -0.007 0.000 0.269 97 R C -0.825 175.472 176.300 -0.005 0.000 1.010 97 R CA -0.486 55.611 56.100 -0.005 0.000 0.930 97 R CB 2.870 33.167 30.300 -0.005 0.000 1.218 97 R HN -0.900 7.368 8.270 -0.003 0.000 0.473 98 G N -0.873 107.923 108.800 -0.006 0.000 2.562 98 G HA2 -0.395 3.562 3.960 -0.006 0.000 0.250 98 G HA3 -0.395 3.562 3.960 -0.005 0.000 0.250 98 G C -0.331 174.564 174.900 -0.008 0.000 1.269 98 G CA 0.084 45.180 45.100 -0.006 0.000 0.919 98 G HN 0.183 8.469 8.290 -0.007 0.000 0.574 99 R N 0.008 120.503 120.500 -0.007 0.000 2.641 99 R HA 0.100 4.432 4.340 -0.012 0.000 0.269 99 R C -0.473 175.822 176.300 -0.008 0.000 1.074 99 R CA 0.206 56.300 56.100 -0.009 0.000 1.133 99 R CB 0.762 31.058 30.300 -0.006 0.000 1.029 99 R HN 0.201 8.468 8.270 -0.005 0.000 0.488 100 I N 2.337 122.900 120.570 -0.012 0.000 2.525 100 I HA 0.233 4.403 4.170 -0.000 0.000 0.301 100 I C -1.782 174.331 176.117 -0.006 0.000 0.992 100 I CA -2.867 58.428 61.300 -0.009 0.000 1.162 100 I CB 0.871 38.858 38.000 -0.021 0.000 1.332 100 I HN 0.049 8.249 8.210 -0.017 0.000 0.458 101 P HA 0.086 4.506 4.420 0.000 0.000 0.268 101 P C 0.231 177.529 177.300 -0.003 0.000 1.204 101 P CA -0.411 62.691 63.100 0.002 0.000 0.768 101 P CB 0.529 32.234 31.700 0.008 0.000 0.842 102 A N 4.779 127.596 122.820 -0.005 0.000 2.019 102 A HA -0.349 3.959 4.320 -0.020 0.000 0.219 102 A C 1.854 179.433 177.584 -0.009 0.000 1.164 102 A CA 2.808 54.840 52.037 -0.009 0.000 0.644 102 A CB -0.654 18.347 19.000 0.002 0.000 0.805 102 A HN 0.658 8.807 8.150 -0.002 0.000 0.449 103 D N -1.400 118.999 120.400 -0.001 0.000 2.144 103 D HA -0.225 4.416 4.640 0.001 0.000 0.199 103 D C 2.344 178.652 176.300 0.014 0.000 0.984 103 D CA 3.490 57.492 54.000 0.002 0.000 0.834 103 D CB -0.466 40.334 40.800 -0.000 0.000 0.955 103 D HN 0.428 8.789 8.370 0.001 0.010 0.465 104 V N -0.373 119.559 119.914 0.031 0.000 2.649 104 V HA -0.267 3.945 4.120 0.154 0.000 0.248 104 V C 1.698 177.817 176.094 0.041 0.000 1.054 104 V CA 2.376 64.737 62.300 0.102 0.000 1.073 104 V CB -0.512 31.392 31.823 0.134 0.000 0.699 104 V HN -0.381 7.696 8.190 0.019 0.124 0.463 105 I N 1.580 122.110 120.570 -0.067 0.000 2.226 105 I HA -0.614 3.390 4.170 -0.276 0.000 0.245 105 I C 1.442 177.341 176.117 -0.363 0.000 1.100 105 I CA 4.984 66.141 61.300 -0.238 0.000 1.374 105 I CB -0.382 37.499 38.000 -0.198 0.000 1.057 105 I HN -0.220 7.965 8.210 -0.041 0.000 0.413 106 D N -0.032 120.280 120.400 -0.146 0.000 2.117 106 D HA -0.320 4.334 4.640 0.023 0.000 0.197 106 D C 1.690 177.960 176.300 -0.050 0.000 0.987 106 D CA 3.605 57.578 54.000 -0.045 0.000 0.829 106 D CB 0.132 40.938 40.800 0.011 0.000 0.961 106 D HN 0.209 8.423 8.370 -0.079 0.109 0.460 107 A N -0.654 122.155 122.820 -0.019 0.000 1.908 107 A HA -0.296 4.066 4.320 0.069 0.000 0.218 107 A C 1.799 179.275 177.584 -0.180 0.000 1.181 107 A CA 3.007 55.080 52.037 0.060 0.000 0.627 107 A CB -0.896 18.253 19.000 0.247 0.000 0.818 107 A HN -0.154 7.888 8.150 0.005 0.111 0.445 108 Y N 0.130 119.988 120.300 -0.737 0.000 2.145 108 Y HA -0.536 2.523 4.550 -2.485 0.000 0.286 108 Y C 1.790 177.318 175.900 -0.620 0.000 1.145 108 Y CA 4.065 61.361 58.100 -1.340 0.000 1.148 108 Y CB 0.002 37.788 38.460 -1.123 0.000 0.981 108 Y HN 0.127 8.152 8.280 -0.250 0.105 0.507 109 H N 0.103 118.906 119.070 -0.446 0.000 2.387 109 H HA -0.285 3.944 4.556 -0.546 0.000 0.299 109 H C 2.479 177.625 175.328 -0.303 0.000 1.090 109 H CA 2.272 58.091 56.048 -0.381 0.000 1.332 109 H CB 0.092 29.758 29.762 -0.161 0.000 1.386 109 H HN 0.171 8.223 8.280 -0.380 0.000 0.516 110 A N -1.162 121.604 122.820 -0.090 0.000 1.902 110 A HA -0.385 3.902 4.320 -0.054 0.000 0.217 110 A C 1.320 178.855 177.584 -0.082 0.000 1.181 110 A CA 3.125 55.124 52.037 -0.064 0.000 0.623 110 A CB -0.781 18.212 19.000 -0.012 0.000 0.818 110 A HN 0.388 8.493 8.150 -0.074 0.000 0.443 111 A N -1.694 121.051 122.820 -0.125 0.000 1.902 111 A HA -0.321 4.023 4.320 0.041 0.000 0.217 111 A C 2.159 179.654 177.584 -0.148 0.000 1.181 111 A CA 2.985 54.981 52.037 -0.067 0.000 0.623 111 A CB -0.311 18.730 19.000 0.069 0.000 0.818 111 A HN -0.207 7.829 8.150 -0.189 0.000 0.443 112 T N -3.162 111.197 114.554 -0.325 0.000 3.023 112 T HA -0.251 4.025 4.350 -0.123 0.000 0.266 112 T C 1.246 175.913 174.700 -0.056 0.000 1.093 112 T CA 3.073 65.034 62.100 -0.231 0.000 1.129 112 T CB 0.736 69.338 68.868 -0.443 0.000 0.899 112 T HN -0.096 7.830 8.240 -0.523 0.000 0.491 113 L N 0.931 122.068 121.223 -0.144 0.000 2.269 113 L HA 0.079 4.343 4.340 -0.127 0.000 0.200 113 L C 1.588 178.227 176.870 -0.386 0.000 1.069 113 L CA 2.611 57.331 54.840 -0.201 0.000 0.804 113 L CB 0.370 42.338 42.059 -0.151 0.000 0.987 113 L HN -0.083 8.043 8.230 -0.174 0.000 0.468 114 E N -2.118 117.973 120.200 -0.181 0.000 2.318 114 E HA -0.019 4.335 4.350 0.008 0.000 0.193 114 E C 1.772 178.355 176.600 -0.027 0.000 0.998 114 E CA 0.938 57.307 56.400 -0.052 0.000 0.859 114 E CB -0.542 29.176 29.700 0.030 0.000 0.812 114 E HN -0.027 8.158 8.360 -0.118 0.105 0.492 115 H N -0.696 118.288 119.070 -0.145 0.000 2.518 115 H HA -0.249 4.278 4.556 -0.049 0.000 0.289 115 H C -0.564 174.825 175.328 0.102 0.000 1.051 115 H CA 2.410 58.431 56.048 -0.045 0.000 1.280 115 H CB 0.262 29.993 29.762 -0.052 0.000 1.380 115 H HN -0.655 7.639 8.280 0.023 0.000 0.566 116 H N -7.385 111.783 119.070 0.164 0.000 2.475 116 H HA 0.217 4.828 4.556 0.092 0.000 0.276 116 H C -1.073 174.358 175.328 0.172 0.000 1.126 116 H CA -0.862 55.264 56.048 0.130 0.000 1.023 116 H CB -0.355 29.479 29.762 0.120 0.000 1.669 116 H HN -0.530 7.400 8.280 -0.516 0.041 0.573 117 H N -0.058 118.974 119.070 -0.064 0.000 2.237 117 H HA 0.080 4.648 4.556 0.019 0.000 0.187 117 H C -0.886 174.458 175.328 0.026 0.000 0.879 117 H CA 0.622 56.659 56.048 -0.018 0.000 0.932 117 H CB 2.804 32.522 29.762 -0.072 0.000 1.159 117 H HN 0.112 8.266 8.280 0.052 0.156 0.388 118 H N -0.366 118.611 119.070 -0.155 0.000 2.549 118 H HA 0.130 4.517 4.556 -0.282 0.000 0.253 118 H C -1.550 173.708 175.328 -0.117 0.000 1.170 118 H CA 0.392 56.321 56.048 -0.198 0.000 0.943 118 H CB 0.528 30.194 29.762 -0.159 0.000 1.849 118 H HN 0.036 8.287 8.280 0.130 0.108 0.603 119 H N -0.364 118.583 119.070 -0.204 0.000 3.012 119 H HA 0.140 4.472 4.556 -0.372 0.000 0.367 119 H C -1.614 173.568 175.328 -0.242 0.000 1.211 119 H CA -0.674 55.208 56.048 -0.277 0.000 1.139 119 H CB 2.438 32.057 29.762 -0.238 0.000 1.838 119 H HN -0.098 8.144 8.280 -0.063 0.000 0.550 120 H N 0.000 118.538 119.070 -0.887 0.000 2.539 120 H HA 0.000 4.325 4.556 -0.384 0.000 0.296 120 H CA 0.000 55.705 56.048 -0.572 0.000 1.023 120 H CB 0.000 29.583 29.762 -0.299 0.000 1.292 120 H HN 0.000 7.368 8.280 -1.521 0.000 0.496