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 1kft_5_A DATA FIRST_RESID 23 DATA SEQUENCE TSSLETIEGV GPKRRQMLLK YMGGLQGLRN ASVEEIAKVP GISQGLAEKI DATA SEQUENCE FWSLKH 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 23 T HA 0.000 4.337 4.350 -0.022 0.000 0.228 23 T C 0.000 174.679 174.700 -0.035 0.000 1.109 23 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 23 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 24 S N 2.055 117.742 115.700 -0.022 0.000 2.667 24 S HA 0.786 5.238 4.470 -0.030 0.000 0.292 24 S C -1.554 173.047 174.600 0.001 0.000 1.126 24 S CA -0.835 57.355 58.200 -0.017 0.000 0.881 24 S CB 2.012 65.206 63.200 -0.010 0.000 1.132 24 S HN 0.157 8.458 8.310 -0.014 0.000 0.492 25 S N 0.633 116.342 115.700 0.015 0.000 3.088 25 S HA 0.207 4.838 4.470 0.019 -0.150 0.249 25 S C -0.877 173.747 174.600 0.040 0.000 0.877 25 S CA 0.119 58.333 58.200 0.022 0.000 1.184 25 S CB 0.986 64.196 63.200 0.017 0.000 1.170 25 S HN 0.202 8.524 8.310 0.019 0.000 0.603 26 L N 1.511 122.767 121.223 0.056 0.000 2.197 26 L HA -0.308 4.091 4.340 0.097 0.000 0.215 26 L C 0.906 177.811 176.870 0.058 0.000 1.095 26 L CA 2.808 57.696 54.840 0.080 0.000 0.764 26 L CB -1.111 41.012 42.059 0.106 0.000 0.897 26 L HN 0.025 8.285 8.230 0.051 0.000 0.436 27 E N -4.848 115.377 120.200 0.042 0.000 2.431 27 E HA -0.072 4.298 4.350 0.034 0.000 0.200 27 E C 0.838 177.454 176.600 0.027 0.000 0.995 27 E CA 1.763 58.182 56.400 0.032 0.000 0.915 27 E CB -0.637 29.078 29.700 0.026 0.000 0.930 27 E HN 0.422 8.768 8.360 0.039 0.038 0.496 28 T N 1.066 115.636 114.554 0.026 0.000 3.129 28 T HA 0.152 4.639 4.350 0.019 -0.126 0.267 28 T C 0.216 174.929 174.700 0.022 0.000 1.018 28 T CA -0.463 61.649 62.100 0.021 0.000 0.903 28 T CB 0.508 69.385 68.868 0.016 0.000 1.067 28 T HN -0.300 7.750 8.240 0.029 0.207 0.549 29 I N 2.645 123.233 120.570 0.029 0.000 3.141 29 I HA -0.411 3.777 4.170 0.030 0.000 0.295 29 I C -0.434 175.697 176.117 0.023 0.000 1.252 29 I CA 0.350 61.669 61.300 0.031 0.000 1.406 29 I CB 0.375 38.399 38.000 0.040 0.000 1.333 29 I HN -0.138 8.011 8.210 0.033 0.081 0.594 30 E N 1.345 121.558 120.200 0.021 0.000 2.244 30 E HA -0.312 4.047 4.350 0.015 0.000 0.243 30 E C 0.321 176.931 176.600 0.017 0.000 1.250 30 E CA 0.689 57.099 56.400 0.017 0.000 0.988 30 E CB -2.625 27.084 29.700 0.015 0.000 1.095 30 E HN 0.296 8.670 8.360 0.024 0.000 0.454 31 G N 1.213 110.023 108.800 0.017 0.000 2.356 31 G HA2 -0.283 3.686 3.960 0.016 0.000 0.233 31 G HA3 -0.283 3.687 3.960 0.016 0.000 0.233 31 G C -1.386 173.526 174.900 0.019 0.000 1.105 31 G CA -0.294 44.816 45.100 0.017 0.000 0.861 31 G HN 0.247 8.536 8.290 0.016 0.011 0.493 32 V N -0.982 118.944 119.914 0.020 0.000 3.049 32 V HA 0.246 4.379 4.120 0.023 0.000 0.309 32 V C -1.001 175.106 176.094 0.021 0.000 1.148 32 V CA -1.620 60.694 62.300 0.023 0.000 0.990 32 V CB 2.691 34.531 31.823 0.027 0.000 1.039 32 V HN -0.069 8.133 8.190 0.019 0.000 0.430 33 G N 3.197 112.010 108.800 0.022 0.000 2.541 33 G HA2 -0.178 3.806 3.960 0.020 0.000 0.201 33 G HA3 -0.178 3.802 3.960 0.018 -0.009 0.201 33 G C -1.158 173.753 174.900 0.018 0.000 1.026 33 G CA 0.343 45.454 45.100 0.019 0.000 0.687 33 G HN 0.359 8.663 8.290 0.023 0.000 0.492 34 P HA 0.084 4.513 4.420 0.015 0.000 0.216 34 P C -0.028 177.283 177.300 0.019 0.000 1.154 34 P CA 0.498 63.608 63.100 0.017 0.000 0.857 34 P CB 0.349 32.059 31.700 0.016 0.000 0.787 35 K N -5.457 114.956 120.400 0.022 0.000 2.195 35 K HA 0.036 4.371 4.320 0.025 0.000 0.153 35 K C 0.298 176.917 176.600 0.033 0.000 1.989 35 K CA 0.662 56.965 56.287 0.027 0.000 1.067 35 K CB -0.146 32.370 32.500 0.026 0.000 1.964 35 K HN -0.524 7.740 8.250 0.023 0.000 0.482 36 R N 0.246 120.764 120.500 0.031 0.000 2.174 36 R HA -0.332 4.032 4.340 0.040 0.000 0.253 36 R C 0.867 177.185 176.300 0.031 0.000 1.165 36 R CA 3.159 59.278 56.100 0.032 0.000 0.984 36 R CB -0.509 29.806 30.300 0.025 0.000 0.873 36 R HN 0.207 8.493 8.270 0.027 0.000 0.456 37 R N -3.208 117.310 120.500 0.029 0.000 2.073 37 R HA -0.114 4.239 4.340 0.022 0.000 0.229 37 R C 2.606 178.926 176.300 0.034 0.000 1.120 37 R CA 2.338 58.454 56.100 0.027 0.000 0.967 37 R CB -1.163 29.152 30.300 0.026 0.000 0.862 37 R HN 0.030 8.289 8.270 0.028 0.028 0.436 38 Q N 1.253 121.076 119.800 0.037 0.000 2.197 38 Q HA -0.296 4.066 4.340 0.037 0.000 0.207 38 Q C 2.394 178.435 176.000 0.069 0.000 0.984 38 Q CA 3.109 58.937 55.803 0.043 0.000 0.869 38 Q CB -0.595 28.165 28.738 0.036 0.000 0.906 38 Q HN -0.531 7.667 8.270 0.033 0.091 0.426 39 M N -0.463 119.189 119.600 0.086 0.000 2.146 39 M HA -0.513 4.063 4.480 0.160 0.000 0.256 39 M C 2.192 178.624 176.300 0.219 0.000 1.075 39 M CA 3.961 59.359 55.300 0.164 0.000 1.082 39 M CB -0.364 32.338 32.600 0.170 0.000 1.355 39 M HN -0.089 8.122 8.290 0.067 0.120 0.402 40 L N -2.219 119.072 121.223 0.113 0.000 1.971 40 L HA -0.481 3.911 4.340 0.087 0.000 0.215 40 L C 2.233 179.175 176.870 0.121 0.000 1.072 40 L CA 3.130 58.027 54.840 0.095 0.000 0.758 40 L CB -1.013 41.066 42.059 0.034 0.000 0.889 40 L HN 0.269 8.414 8.230 0.070 0.127 0.433 41 L N -2.047 119.222 121.223 0.077 0.000 2.079 41 L HA -0.374 3.995 4.340 0.048 0.000 0.210 41 L C 2.865 179.772 176.870 0.062 0.000 1.081 41 L CA 3.165 58.038 54.840 0.056 0.000 0.752 41 L CB -1.160 40.920 42.059 0.035 0.000 0.896 41 L HN -0.316 7.880 8.230 0.063 0.071 0.433 42 K N -1.760 118.687 120.400 0.079 0.000 2.366 42 K HA -0.181 4.148 4.320 0.015 0.000 0.198 42 K C 1.623 178.238 176.600 0.026 0.000 1.044 42 K CA 2.092 58.406 56.287 0.044 0.000 0.973 42 K CB -0.615 31.909 32.500 0.041 0.000 0.767 42 K HN 0.297 8.396 8.250 0.096 0.209 0.475 43 Y N -1.867 118.434 120.300 0.001 0.000 2.476 43 Y HA -0.070 4.481 4.550 0.001 0.000 0.283 43 Y C 0.886 176.785 175.900 -0.001 0.000 1.109 43 Y CA 2.400 60.500 58.100 0.001 0.000 1.246 43 Y CB 1.146 39.608 38.460 0.002 0.000 1.068 43 Y HN 0.024 8.171 8.280 0.248 0.282 0.552 44 M N -5.283 114.403 119.600 0.143 0.000 2.669 44 M HA 0.284 4.813 4.480 0.083 0.000 0.248 44 M C 0.332 176.655 176.300 0.039 0.000 1.382 44 M CA 1.060 56.409 55.300 0.082 0.000 1.158 44 M CB 2.881 35.523 32.600 0.069 0.000 1.371 44 M HN -0.018 8.157 8.290 0.139 0.199 0.540 45 G N 1.226 110.047 108.800 0.034 0.000 2.291 45 G HA2 -0.217 3.848 3.960 0.014 0.000 0.271 45 G HA3 -0.217 3.747 3.960 0.008 0.000 0.271 45 G C -0.571 174.336 174.900 0.012 0.000 1.099 45 G CA 0.018 45.128 45.100 0.016 0.000 0.919 45 G HN 0.110 8.294 8.290 0.049 0.136 0.496 46 G N -1.724 107.085 108.800 0.014 0.000 2.213 46 G HA2 -0.123 3.838 3.960 0.003 0.000 0.249 46 G HA3 -0.123 3.839 3.960 0.004 0.000 0.249 46 G C -0.814 174.088 174.900 0.003 0.000 2.618 46 G CA -0.376 44.728 45.100 0.006 0.000 0.788 46 G HN -0.773 7.529 8.290 0.021 0.000 0.498 47 L N 2.655 123.878 121.223 -0.000 0.000 2.064 47 L HA -0.488 3.852 4.340 -0.002 0.000 0.216 47 L C 0.730 177.589 176.870 -0.018 0.000 1.077 47 L CA 3.094 57.930 54.840 -0.006 0.000 0.766 47 L CB 0.211 42.265 42.059 -0.009 0.000 0.890 47 L HN 0.354 8.584 8.230 0.001 0.000 0.435 48 Q N -1.717 118.071 119.800 -0.020 0.000 2.077 48 Q HA -0.259 4.056 4.340 -0.041 0.000 0.206 48 Q C 2.292 178.274 176.000 -0.030 0.000 0.989 48 Q CA 3.228 59.014 55.803 -0.030 0.000 0.853 48 Q CB -1.168 27.555 28.738 -0.025 0.000 0.907 48 Q HN 0.435 8.689 8.270 -0.015 0.006 0.418 49 G N -1.778 107.013 108.800 -0.016 0.000 2.462 49 G HA2 -0.256 3.696 3.960 -0.013 0.000 0.220 49 G HA3 -0.256 3.708 3.960 0.001 -0.003 0.220 49 G C 0.250 175.142 174.900 -0.012 0.000 1.121 49 G CA 1.464 46.559 45.100 -0.010 0.000 0.758 49 G HN 0.015 8.206 8.290 -0.010 0.092 0.559 50 L N 0.476 121.690 121.223 -0.015 0.000 2.049 50 L HA -0.083 4.251 4.340 -0.010 0.000 0.203 50 L C 2.012 178.852 176.870 -0.049 0.000 1.074 50 L CA 1.823 56.651 54.840 -0.019 0.000 0.749 50 L CB 0.098 42.151 42.059 -0.011 0.000 0.907 50 L HN -0.538 7.505 8.230 -0.014 0.180 0.439 51 R N -1.538 118.922 120.500 -0.067 0.000 2.159 51 R HA -0.403 3.855 4.340 -0.137 0.000 0.237 51 R C 1.997 178.212 176.300 -0.141 0.000 1.131 51 R CA 3.812 59.843 56.100 -0.116 0.000 0.982 51 R CB -0.555 29.680 30.300 -0.108 0.000 0.868 51 R HN 0.417 8.546 8.270 -0.052 0.109 0.453 52 N N -3.502 115.143 118.700 -0.092 0.000 2.353 52 N HA -0.038 4.633 4.740 -0.115 0.000 0.185 52 N C -1.365 174.117 175.510 -0.046 0.000 1.098 52 N CA 0.400 53.402 53.050 -0.080 0.000 0.872 52 N CB 0.902 39.356 38.487 -0.054 0.000 0.970 52 N HN 0.118 8.325 8.380 -0.067 0.132 0.467 53 A N 0.796 123.595 122.820 -0.035 0.000 2.260 53 A HA 0.187 4.509 4.320 0.002 0.000 0.312 53 A C -1.454 176.148 177.584 0.029 0.000 1.321 53 A CA -0.765 51.269 52.037 -0.004 0.000 0.928 53 A CB 0.822 19.820 19.000 -0.003 0.000 1.158 53 A HN -0.155 7.733 8.150 -0.047 0.234 0.542 54 S N 3.567 119.314 115.700 0.078 0.000 2.666 54 S HA 0.138 4.840 4.470 0.387 0.000 0.279 54 S C 1.342 175.989 174.600 0.078 0.000 1.149 54 S CA -1.294 57.037 58.200 0.218 0.000 1.020 54 S CB 1.008 64.353 63.200 0.243 0.000 1.127 54 S HN 0.151 8.492 8.310 0.050 0.000 0.537 55 V N 3.472 123.370 119.914 -0.027 0.000 2.363 55 V HA -0.449 3.637 4.120 -0.056 0.000 0.254 55 V C 1.352 177.408 176.094 -0.063 0.000 1.074 55 V CA 4.256 66.498 62.300 -0.097 0.000 1.069 55 V CB -0.484 31.207 31.823 -0.221 0.000 0.659 55 V HN 0.458 8.572 8.190 -0.126 0.000 0.455 56 E N -2.169 117.997 120.200 -0.056 0.000 2.070 56 E HA -0.499 3.824 4.350 -0.046 0.000 0.197 56 E C 1.932 178.517 176.600 -0.025 0.000 1.004 56 E CA 2.973 59.350 56.400 -0.038 0.000 0.805 56 E CB -0.757 28.927 29.700 -0.027 0.000 0.744 56 E HN 0.460 8.765 8.360 -0.066 0.015 0.451 57 E N -1.308 118.884 120.200 -0.013 0.000 2.075 57 E HA -0.112 4.233 4.350 -0.008 0.000 0.190 57 E C 2.652 179.236 176.600 -0.027 0.000 0.969 57 E CA 0.845 57.239 56.400 -0.010 0.000 0.815 57 E CB -0.447 29.254 29.700 0.002 0.000 0.776 57 E HN -0.447 7.823 8.360 -0.004 0.088 0.457 58 I N -0.138 120.418 120.570 -0.023 0.000 2.399 58 I HA -0.525 3.617 4.170 -0.048 0.000 0.254 58 I C 0.897 176.965 176.117 -0.080 0.000 1.146 58 I CA 3.636 64.912 61.300 -0.041 0.000 1.412 58 I CB -0.043 37.953 38.000 -0.007 0.000 1.076 58 I HN 0.451 8.553 8.210 -0.005 0.105 0.432 59 A N -4.264 118.515 122.820 -0.067 0.000 2.324 59 A HA -0.026 4.448 4.320 -0.084 -0.204 0.240 59 A C -0.752 176.773 177.584 -0.099 0.000 1.347 59 A CA -0.308 51.682 52.037 -0.078 0.000 1.036 59 A CB -1.505 17.461 19.000 -0.057 0.000 0.917 59 A HN -0.102 7.890 8.150 -0.050 0.128 0.519 60 K N -1.825 118.486 120.400 -0.148 0.000 2.478 60 K HA 0.199 4.461 4.320 -0.097 0.000 0.205 60 K C -0.994 175.321 176.600 -0.475 0.000 1.033 60 K CA -0.726 55.461 56.287 -0.166 0.000 1.091 60 K CB 0.343 32.810 32.500 -0.055 0.000 0.844 60 K HN -0.224 7.782 8.250 -0.161 0.148 0.507 61 V N -2.450 117.139 119.914 -0.542 0.000 3.229 61 V HA 0.366 3.366 4.120 -1.867 0.000 0.310 61 V C -2.318 173.557 176.094 -0.364 0.000 1.206 61 V CA -4.367 57.409 62.300 -0.873 0.000 1.051 61 V CB -0.218 31.219 31.823 -0.644 0.000 1.183 61 V HN -0.712 7.208 8.190 -0.325 0.075 0.466 62 P HA -0.099 4.313 4.420 -0.013 0.000 0.303 62 P C 0.879 178.144 177.300 -0.058 0.000 1.403 62 P CA 0.476 63.542 63.100 -0.056 0.000 0.887 62 P CB 0.545 32.245 31.700 -0.001 0.000 1.583 63 G N -2.253 106.532 108.800 -0.025 0.000 2.773 63 G HA2 -0.291 3.660 3.960 -0.015 0.000 0.224 63 G HA3 -0.291 3.664 3.960 -0.009 0.000 0.224 63 G C 0.310 175.190 174.900 -0.032 0.000 1.078 63 G CA 1.221 46.309 45.100 -0.019 0.000 0.724 63 G HN 0.302 8.587 8.290 -0.009 0.000 0.620 64 I N -0.757 119.780 120.570 -0.055 0.000 2.992 64 I HA -0.334 3.816 4.170 -0.035 0.000 0.309 64 I C -1.440 174.633 176.117 -0.074 0.000 1.170 64 I CA 1.010 62.271 61.300 -0.065 0.000 1.862 64 I CB -2.241 35.697 38.000 -0.103 0.000 1.579 64 I HN -0.294 7.810 8.210 -0.063 0.068 0.885 65 S N 7.055 122.728 115.700 -0.045 0.000 3.249 65 S HA 0.213 4.648 4.470 -0.057 0.000 0.237 65 S C 0.414 174.993 174.600 -0.035 0.000 1.007 65 S CA 2.002 60.176 58.200 -0.043 0.000 0.811 65 S CB 1.669 64.850 63.200 -0.031 0.000 0.832 65 S HN 0.280 8.556 8.310 -0.029 0.017 0.573 66 Q N 0.940 120.728 119.800 -0.020 0.000 2.589 66 Q HA 0.127 4.447 4.340 -0.032 0.000 0.216 66 Q C 1.971 177.979 176.000 0.013 0.000 0.774 66 Q CA 1.158 56.952 55.803 -0.015 0.000 0.909 66 Q CB 0.895 29.625 28.738 -0.014 0.000 1.283 66 Q HN -0.039 8.223 8.270 -0.014 0.000 0.597 67 G N 0.943 109.755 108.800 0.021 0.000 2.545 67 G HA2 -0.320 3.675 3.960 0.057 0.000 0.217 67 G HA3 -0.320 3.660 3.960 0.033 0.000 0.217 67 G C 1.083 176.020 174.900 0.062 0.000 1.218 67 G CA 2.172 47.298 45.100 0.043 0.000 0.787 67 G HN 0.456 8.752 8.290 0.010 0.000 0.571 68 L N 0.944 122.190 121.223 0.038 0.000 2.056 68 L HA -0.184 4.193 4.340 0.062 0.000 0.207 68 L C 1.694 178.594 176.870 0.050 0.000 1.078 68 L CA 2.295 57.161 54.840 0.043 0.000 0.749 68 L CB -1.133 40.934 42.059 0.013 0.000 0.901 68 L HN -0.053 8.189 8.230 0.020 0.000 0.433 69 A N -1.244 121.588 122.820 0.020 0.000 1.869 69 A HA -0.486 3.835 4.320 0.002 0.000 0.218 69 A C 2.017 179.629 177.584 0.048 0.000 1.203 69 A CA 3.329 55.372 52.037 0.009 0.000 0.638 69 A CB -1.007 17.975 19.000 -0.029 0.000 0.831 69 A HN 0.173 8.326 8.150 0.005 0.000 0.450 70 E N -1.570 118.661 120.200 0.051 0.000 2.038 70 E HA -0.446 3.827 4.350 -0.129 0.000 0.195 70 E C 2.629 179.430 176.600 0.336 0.000 1.000 70 E CA 3.102 59.559 56.400 0.095 0.000 0.803 70 E CB -0.264 29.570 29.700 0.223 0.000 0.750 70 E HN 0.307 8.570 8.360 0.039 0.120 0.448 71 K N -0.822 119.765 120.400 0.311 0.000 2.127 71 K HA -0.300 4.266 4.320 0.410 0.000 0.208 71 K C 2.730 179.480 176.600 0.249 0.000 1.047 71 K CA 2.454 58.922 56.287 0.303 0.000 0.927 71 K CB -0.842 31.756 32.500 0.163 0.000 0.716 71 K HN -0.303 8.026 8.250 0.216 0.051 0.450 72 I N -0.742 119.926 120.570 0.164 0.000 2.333 72 I HA -0.303 3.921 4.170 0.091 0.000 0.246 72 I C 1.897 178.070 176.117 0.093 0.000 1.106 72 I CA 3.524 64.886 61.300 0.103 0.000 1.411 72 I CB 0.237 38.270 38.000 0.055 0.000 1.082 72 I HN 0.315 8.386 8.210 0.141 0.224 0.420 73 F N 2.793 122.684 119.950 -0.099 0.000 2.065 73 F HA -0.350 4.070 4.527 -0.178 0.000 0.298 73 F C 1.644 177.327 175.800 -0.196 0.000 1.112 73 F CA 3.232 61.088 58.000 -0.239 0.000 1.212 73 F CB 0.263 38.985 39.000 -0.464 0.000 0.975 73 F HN 0.109 8.333 8.300 0.189 0.190 0.476 74 W N -6.024 115.396 121.300 0.199 0.000 2.611 74 W HA -0.161 4.460 4.660 -0.065 0.000 0.251 74 W C 0.522 177.022 176.519 -0.031 0.000 1.265 74 W CA 0.745 58.128 57.345 0.064 0.000 1.295 74 W CB -0.218 29.349 29.460 0.178 0.000 1.129 74 W HN 0.292 8.523 8.180 0.260 0.105 0.630 75 S N -0.750 115.038 115.700 0.147 0.000 2.326 75 S HA -0.153 4.382 4.470 0.108 0.000 0.211 75 S C 1.546 176.148 174.600 0.002 0.000 1.031 75 S CA 2.001 60.247 58.200 0.078 0.000 0.985 75 S CB -0.013 63.224 63.200 0.061 0.000 0.961 75 S HN -0.393 7.776 8.310 0.131 0.220 0.436 76 L N -0.635 120.554 121.223 -0.057 0.000 1.937 76 L HA -0.176 4.133 4.340 -0.052 0.000 0.213 76 L C 1.385 178.176 176.870 -0.131 0.000 1.077 76 L CA 2.243 57.031 54.840 -0.087 0.000 0.758 76 L CB -1.178 40.819 42.059 -0.104 0.000 0.888 76 L HN -0.598 7.596 8.230 -0.061 0.000 0.433 77 K N -4.904 115.343 120.400 -0.255 0.000 2.792 77 K HA 0.149 4.375 4.320 -0.157 0.000 0.250 77 K C -1.073 175.226 176.600 -0.502 0.000 1.844 77 K CA -0.196 55.897 56.287 -0.324 0.000 1.005 77 K CB 2.520 34.754 32.500 -0.444 0.000 2.199 77 K HN -0.189 7.873 8.250 -0.312 0.000 0.360 78 H N 0.000 118.637 119.070 -0.721 0.000 0.000 78 H HA 0.000 2.701 4.556 -3.276 -0.111 0.000 78 H CA 0.000 55.184 56.048 -1.440 0.000 0.000 78 H CB 0.000 29.296 29.762 -0.777 0.000 0.000 78 H HN 0.000 7.806 8.280 -0.789 0.000 0.000