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 1rso_11_D DATA FIRST_RESID 81 DATA SEQUENCE GLLAAERAVS QVLDSLEEIH ALTDSSEKDL DFLHSVFQDQ HLHTLLDLYD DATA SEQUENCE KINTKS 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 81 G HA2 0.000 nan 3.960 nan 0.000 0.244 81 G HA3 0.000 3.927 3.960 -0.055 0.000 0.244 81 G C 0.000 174.909 174.900 0.015 0.000 0.946 81 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 82 L N 0.781 121.999 121.223 -0.008 0.000 2.240 82 L HA -0.053 4.292 4.340 0.010 0.000 0.211 82 L C 2.016 178.888 176.870 0.004 0.000 1.106 82 L CA 1.812 56.651 54.840 -0.003 0.000 0.793 82 L CB -0.636 41.410 42.059 -0.022 0.000 0.927 82 L HN -0.176 8.041 8.230 -0.022 0.000 0.446 83 L N -1.274 119.951 121.223 0.003 0.000 1.989 83 L HA -0.203 4.138 4.340 0.002 0.000 0.211 83 L C 1.356 178.229 176.870 0.004 0.000 1.071 83 L CA 3.030 57.872 54.840 0.003 0.000 0.749 83 L CB -1.025 41.034 42.059 -0.000 0.000 0.890 83 L HN -0.466 7.739 8.230 -0.001 0.025 0.431 84 A N -2.591 120.234 122.820 0.009 0.000 2.066 84 A HA -0.174 4.217 4.320 -0.013 -0.078 0.218 84 A C 1.763 179.345 177.584 -0.003 0.000 1.157 84 A CA 2.342 54.380 52.037 0.001 0.000 0.670 84 A CB -1.376 17.631 19.000 0.012 0.000 0.804 84 A HN 0.317 8.476 8.150 0.015 0.000 0.453 85 A N -3.669 119.167 122.820 0.026 0.000 2.032 85 A HA -0.312 4.024 4.320 0.027 0.000 0.221 85 A C 0.812 178.392 177.584 -0.007 0.000 1.165 85 A CA 2.932 54.984 52.037 0.026 0.000 0.645 85 A CB -0.447 18.584 19.000 0.050 0.000 0.807 85 A HN -0.484 7.546 8.150 0.037 0.142 0.453 86 E N -4.601 115.597 120.200 -0.004 0.000 2.441 86 E HA 0.001 4.353 4.350 0.002 0.000 0.207 86 E C 1.655 178.245 176.600 -0.017 0.000 0.803 86 E CA 0.986 57.389 56.400 0.004 0.000 1.240 86 E CB 1.507 31.233 29.700 0.042 0.000 1.233 86 E HN -0.734 7.585 8.360 0.000 0.042 0.590 87 R N 0.711 121.202 120.500 -0.014 0.000 2.081 87 R HA -0.238 4.095 4.340 -0.012 0.000 0.235 87 R C 1.825 178.101 176.300 -0.040 0.000 1.131 87 R CA 3.413 59.502 56.100 -0.018 0.000 0.960 87 R CB 0.151 30.445 30.300 -0.010 0.000 0.856 87 R HN 0.794 8.956 8.270 -0.006 0.105 0.436 88 A N -0.790 121.996 122.820 -0.056 0.000 1.873 88 A HA -0.187 4.093 4.320 -0.066 0.000 0.215 88 A C 2.118 179.604 177.584 -0.164 0.000 1.186 88 A CA 2.852 54.837 52.037 -0.088 0.000 0.616 88 A CB -0.659 18.292 19.000 -0.081 0.000 0.823 88 A HN -0.288 7.684 8.150 -0.044 0.151 0.442 89 V N -2.347 117.438 119.914 -0.216 0.000 2.515 89 V HA -0.508 3.217 4.120 -0.659 0.000 0.250 89 V C 2.366 178.318 176.094 -0.237 0.000 1.058 89 V CA 4.358 66.418 62.300 -0.399 0.000 1.064 89 V CB -0.534 31.078 31.823 -0.352 0.000 0.675 89 V HN -0.567 7.529 8.190 -0.157 0.000 0.461 90 S N -0.044 115.599 115.700 -0.095 0.000 2.436 90 S HA -0.252 4.226 4.470 0.013 0.000 0.228 90 S C 2.027 176.622 174.600 -0.009 0.000 1.014 90 S CA 3.144 61.332 58.200 -0.020 0.000 0.950 90 S CB -0.235 62.962 63.200 -0.005 0.000 0.784 90 S HN 0.372 8.501 8.310 -0.087 0.129 0.504 91 Q N 2.368 122.148 119.800 -0.033 0.000 2.016 91 Q HA -0.313 4.027 4.340 0.001 0.000 0.200 91 Q C 2.091 178.098 176.000 0.012 0.000 0.978 91 Q CA 3.595 59.390 55.803 -0.012 0.000 0.833 91 Q CB 0.150 28.873 28.738 -0.025 0.000 0.895 91 Q HN -0.221 7.781 8.270 -0.062 0.230 0.427 92 V N -0.427 119.481 119.914 -0.011 0.000 2.626 92 V HA -0.341 3.821 4.120 0.069 0.000 0.252 92 V C 2.060 178.262 176.094 0.181 0.000 1.067 92 V CA 3.043 65.378 62.300 0.058 0.000 1.081 92 V CB -0.976 30.854 31.823 0.012 0.000 0.686 92 V HN -0.393 7.751 8.190 -0.076 0.000 0.468 93 L N -0.985 120.346 121.223 0.180 0.000 2.141 93 L HA -0.348 4.311 4.340 0.531 0.000 0.209 93 L C 1.619 178.588 176.870 0.165 0.000 1.094 93 L CA 2.862 57.881 54.840 0.299 0.000 0.763 93 L CB -0.462 41.736 42.059 0.232 0.000 0.908 93 L HN -0.436 7.714 8.230 0.061 0.117 0.437 94 D N -2.344 118.112 120.400 0.093 0.000 2.201 94 D HA -0.098 4.555 4.640 0.022 0.000 0.209 94 D C 2.223 178.568 176.300 0.074 0.000 0.961 94 D CA 2.446 56.478 54.000 0.052 0.000 0.861 94 D CB 0.753 41.570 40.800 0.028 0.000 0.997 94 D HN -0.504 7.793 8.370 0.079 0.120 0.486 95 S N 0.624 116.375 115.700 0.084 0.000 2.522 95 S HA -0.105 4.405 4.470 0.066 0.000 0.227 95 S C 1.833 176.506 174.600 0.122 0.000 0.986 95 S CA 2.170 60.419 58.200 0.082 0.000 0.929 95 S CB 0.304 63.540 63.200 0.060 0.000 0.769 95 S HN -0.175 8.182 8.310 0.078 0.000 0.529 96 L N 1.860 123.193 121.223 0.184 0.000 2.030 96 L HA -0.477 3.965 4.340 0.171 0.000 0.222 96 L C 1.324 178.317 176.870 0.206 0.000 1.082 96 L CA 4.126 59.099 54.840 0.222 0.000 0.785 96 L CB -0.422 41.860 42.059 0.371 0.000 0.895 96 L HN 0.229 8.449 8.230 0.195 0.128 0.439 97 E N -4.333 116.007 120.200 0.234 0.000 2.150 97 E HA -0.354 4.154 4.350 0.264 0.000 0.193 97 E C 2.305 178.978 176.600 0.121 0.000 0.985 97 E CA 2.634 59.158 56.400 0.206 0.000 0.814 97 E CB -0.414 29.392 29.700 0.177 0.000 0.752 97 E HN 0.210 8.722 8.360 0.252 -0.001 0.466 98 E N 0.815 121.068 120.200 0.087 0.000 2.150 98 E HA -0.209 4.148 4.350 0.012 0.000 0.193 98 E C 1.932 178.558 176.600 0.044 0.000 0.985 98 E CA 2.249 58.674 56.400 0.042 0.000 0.814 98 E CB -0.965 28.758 29.700 0.038 0.000 0.752 98 E HN -0.267 8.020 8.360 0.102 0.135 0.466 99 I N -0.079 120.540 120.570 0.082 0.000 2.179 99 I HA -0.523 3.684 4.170 0.061 0.000 0.242 99 I C 2.060 178.245 176.117 0.112 0.000 1.088 99 I CA 4.034 65.385 61.300 0.086 0.000 1.357 99 I CB -0.232 37.826 38.000 0.097 0.000 1.051 99 I HN 0.374 8.424 8.210 0.102 0.221 0.409 100 H N 1.115 120.208 119.070 0.038 0.000 2.422 100 H HA -0.322 4.325 4.556 0.023 -0.077 0.298 100 H C 1.988 177.331 175.328 0.026 0.000 1.098 100 H CA 3.004 59.069 56.048 0.029 0.000 1.315 100 H CB 0.354 30.135 29.762 0.031 0.000 1.382 100 H HN -0.236 8.177 8.280 0.221 0.000 0.523 101 A N 0.725 123.443 122.820 -0.170 0.000 1.892 101 A HA -0.235 3.849 4.320 -0.394 0.000 0.218 101 A C 0.438 177.965 177.584 -0.096 0.000 1.188 101 A CA 2.840 54.746 52.037 -0.219 0.000 0.631 101 A CB -0.168 18.763 19.000 -0.115 0.000 0.822 101 A HN -0.072 7.928 8.150 -0.048 0.121 0.447 102 L N -5.586 115.622 121.223 -0.024 0.000 3.154 102 L HA 0.490 4.825 4.340 -0.008 0.000 0.266 102 L C -0.284 176.603 176.870 0.028 0.000 1.300 102 L CA -0.097 54.743 54.840 0.001 0.000 1.028 102 L CB -0.379 41.682 42.059 0.003 0.000 1.412 102 L HN -0.437 7.696 8.230 -0.006 0.093 0.564 103 T N -3.723 110.863 114.554 0.053 0.000 3.265 103 T HA 0.030 4.409 4.350 0.049 0.000 0.263 103 T C 0.481 175.237 174.700 0.093 0.000 0.862 103 T CA 0.178 62.318 62.100 0.068 0.000 0.900 103 T CB 2.112 71.023 68.868 0.072 0.000 1.260 103 T HN -0.434 7.684 8.240 0.059 0.157 0.547 104 D N 1.225 121.728 120.400 0.171 0.000 3.091 104 D HA -0.260 4.669 4.640 0.396 -0.052 0.216 104 D C 0.900 177.271 176.300 0.119 0.000 1.129 104 D CA 1.196 55.324 54.000 0.212 0.000 0.913 104 D CB -0.700 40.164 40.800 0.107 0.000 1.101 104 D HN -0.004 8.367 8.370 0.200 0.118 0.426 105 S N -2.665 113.099 115.700 0.107 0.000 2.440 105 S HA -0.325 4.151 4.470 0.011 0.000 0.238 105 S C 0.106 174.639 174.600 -0.112 0.000 1.010 105 S CA 2.182 60.389 58.200 0.010 0.000 0.972 105 S CB 0.337 63.558 63.200 0.035 0.000 0.774 105 S HN -0.430 7.950 8.310 0.175 0.035 0.501 106 S N -0.673 114.834 115.700 -0.322 0.000 2.862 106 S HA -0.238 3.732 4.470 -0.833 0.000 0.856 106 S C 0.041 174.343 174.600 -0.497 0.000 0.886 106 S CA 0.629 58.513 58.200 -0.527 0.000 1.464 106 S CB 0.705 63.770 63.200 -0.224 0.000 1.050 106 S HN -0.079 8.014 8.310 -0.278 0.050 0.253 107 E N 7.096 126.918 120.200 -0.629 0.000 2.219 107 E HA -0.371 3.898 4.350 -0.134 0.000 0.198 107 E C 1.428 177.952 176.600 -0.127 0.000 0.998 107 E CA 3.475 59.744 56.400 -0.218 0.000 0.818 107 E CB 0.001 29.675 29.700 -0.042 0.000 0.741 107 E HN 0.582 8.364 8.360 -0.965 0.000 0.477 108 K N -1.162 119.159 120.400 -0.132 0.000 1.991 108 K HA -0.299 3.995 4.320 -0.044 0.000 0.212 108 K C 2.249 178.812 176.600 -0.061 0.000 1.049 108 K CA 3.268 59.510 56.287 -0.075 0.000 0.932 108 K CB -0.382 32.072 32.500 -0.075 0.000 0.717 108 K HN -0.562 7.549 8.250 -0.178 0.033 0.441 109 D N -0.426 119.926 120.400 -0.080 0.000 2.144 109 D HA -0.218 4.437 4.640 0.025 0.000 0.199 109 D C 2.662 178.929 176.300 -0.055 0.000 0.984 109 D CA 3.067 57.053 54.000 -0.023 0.000 0.834 109 D CB -0.249 40.529 40.800 -0.037 0.000 0.955 109 D HN -0.644 7.659 8.370 -0.113 0.000 0.465 110 L N -1.020 120.097 121.223 -0.176 0.000 2.046 110 L HA -0.412 3.704 4.340 -0.372 0.000 0.208 110 L C 1.957 178.383 176.870 -0.740 0.000 1.077 110 L CA 2.942 57.538 54.840 -0.406 0.000 0.747 110 L CB -0.351 41.538 42.059 -0.283 0.000 0.896 110 L HN -0.262 7.775 8.230 -0.158 0.098 0.432 111 D N -0.376 119.833 120.400 -0.319 0.000 2.117 111 D HA -0.293 4.399 4.640 0.087 0.000 0.197 111 D C 2.234 178.466 176.300 -0.114 0.000 0.987 111 D CA 3.303 57.242 54.000 -0.101 0.000 0.829 111 D CB 0.146 40.967 40.800 0.035 0.000 0.961 111 D HN 0.263 8.334 8.370 -0.174 0.195 0.460 112 F N 0.378 120.200 119.950 -0.213 0.000 2.126 112 F HA -0.320 4.124 4.527 -0.139 0.000 0.299 112 F C 1.351 176.971 175.800 -0.300 0.000 1.096 112 F CA 3.173 61.056 58.000 -0.195 0.000 1.255 112 F CB 0.087 38.989 39.000 -0.163 0.000 0.997 112 F HN -0.593 7.743 8.300 0.060 0.000 0.479 113 L N -1.998 118.733 121.223 -0.820 0.000 2.156 113 L HA -0.486 2.879 4.340 -1.626 0.000 0.208 113 L C 1.899 178.039 176.870 -1.216 0.000 1.095 113 L CA 3.347 57.435 54.840 -1.253 0.000 0.770 113 L CB -0.482 41.043 42.059 -0.891 0.000 0.914 113 L HN -0.354 7.532 8.230 -0.433 0.084 0.439 114 H N -1.116 117.618 119.070 -0.560 0.000 2.387 114 H HA -0.424 4.005 4.556 -0.211 0.000 0.299 114 H C 2.324 177.490 175.328 -0.271 0.000 1.090 114 H CA 3.356 59.227 56.048 -0.296 0.000 1.332 114 H CB 0.001 29.695 29.762 -0.113 0.000 1.386 114 H HN 0.368 8.058 8.280 -0.627 0.213 0.516 115 S N -0.877 114.700 115.700 -0.206 0.000 2.387 115 S HA -0.311 4.123 4.470 -0.060 0.000 0.226 115 S C 1.818 176.280 174.600 -0.230 0.000 1.026 115 S CA 2.971 61.076 58.200 -0.158 0.000 0.972 115 S CB -0.339 62.789 63.200 -0.119 0.000 0.814 115 S HN -0.355 7.679 8.310 -0.277 0.110 0.477 116 V N 1.342 120.942 119.914 -0.523 0.000 2.720 116 V HA -0.314 3.644 4.120 -0.269 0.000 0.256 116 V C 1.445 177.520 176.094 -0.031 0.000 1.082 116 V CA 3.624 65.654 62.300 -0.449 0.000 1.101 116 V CB -0.011 31.308 31.823 -0.841 0.000 0.693 116 V HN -0.245 7.394 8.190 -0.770 0.089 0.479 117 F N -4.106 115.787 119.950 -0.095 0.000 2.694 117 F HA 0.086 4.593 4.527 -0.033 0.000 0.292 117 F C 1.248 177.042 175.800 -0.009 0.000 1.121 117 F CA -1.268 56.711 58.000 -0.035 0.000 1.352 117 F CB -0.523 38.470 39.000 -0.012 0.000 1.107 117 F HN -0.508 7.413 8.300 -0.356 0.165 0.597 118 Q N -2.012 117.865 119.800 0.128 0.000 2.172 118 Q HA -0.121 4.267 4.340 0.080 0.000 0.200 118 Q C 0.503 176.535 176.000 0.053 0.000 0.964 118 Q CA 1.295 57.141 55.803 0.071 0.000 0.855 118 Q CB 0.333 29.088 28.738 0.030 0.000 0.918 118 Q HN -0.207 7.879 8.270 0.051 0.214 0.444 119 D N -0.771 119.663 120.400 0.057 0.000 2.601 119 D HA -0.200 4.467 4.640 0.046 0.000 0.229 119 D C 1.059 177.401 176.300 0.069 0.000 1.140 119 D CA 1.643 55.680 54.000 0.063 0.000 0.862 119 D CB 0.796 41.642 40.800 0.077 0.000 1.192 119 D HN -0.593 7.785 8.370 0.050 0.022 0.480 120 Q N 3.051 122.881 119.800 0.050 0.000 2.089 120 Q HA -0.166 4.120 4.340 -0.091 0.000 0.195 120 Q C 1.523 177.580 176.000 0.095 0.000 0.963 120 Q CA 3.083 58.876 55.803 -0.017 0.000 0.834 120 Q CB 0.345 29.040 28.738 -0.071 0.000 0.906 120 Q HN 0.364 8.668 8.270 0.058 0.000 0.452 121 H N -0.113 119.006 119.070 0.081 0.000 2.422 121 H HA -0.312 4.333 4.556 0.148 0.000 0.298 121 H C 1.916 177.324 175.328 0.135 0.000 1.098 121 H CA 2.848 58.965 56.048 0.115 0.000 1.315 121 H CB -0.396 29.405 29.762 0.066 0.000 1.382 121 H HN 0.158 8.568 8.280 0.217 0.000 0.523 122 L N -2.335 119.035 121.223 0.245 0.000 2.012 122 L HA -0.426 4.004 4.340 0.149 0.000 0.210 122 L C 1.143 178.116 176.870 0.171 0.000 1.073 122 L CA 3.203 58.147 54.840 0.173 0.000 0.748 122 L CB -0.146 41.998 42.059 0.143 0.000 0.891 122 L HN -0.260 8.082 8.230 0.219 0.020 0.431 123 H N -4.174 114.925 119.070 0.048 0.000 2.460 123 H HA -0.281 4.288 4.556 0.021 0.000 0.297 123 H C 1.671 177.015 175.328 0.027 0.000 1.103 123 H CA 2.606 58.669 56.048 0.026 0.000 1.292 123 H CB -0.821 28.948 29.762 0.013 0.000 1.376 123 H HN -0.374 8.085 8.280 0.297 0.000 0.531 124 T N 1.926 116.469 114.554 -0.019 0.000 2.896 124 T HA -0.276 3.832 4.350 -0.404 0.000 0.263 124 T C 1.172 175.856 174.700 -0.027 0.000 1.050 124 T CA 3.776 65.798 62.100 -0.130 0.000 1.140 124 T CB 0.158 69.038 68.868 0.019 0.000 0.877 124 T HN -0.313 7.919 8.240 0.274 0.172 0.457 125 L N 0.626 121.884 121.223 0.058 0.000 2.056 125 L HA -0.333 4.058 4.340 0.085 0.000 0.207 125 L C 1.962 178.876 176.870 0.073 0.000 1.078 125 L CA 2.862 57.744 54.840 0.070 0.000 0.749 125 L CB -0.539 41.559 42.059 0.066 0.000 0.901 125 L HN -0.219 7.950 8.230 0.100 0.121 0.433 126 L N -2.733 118.512 121.223 0.037 0.000 2.072 126 L HA -0.373 4.045 4.340 0.131 0.000 0.205 126 L C 2.235 179.177 176.870 0.119 0.000 1.079 126 L CA 3.611 58.503 54.840 0.088 0.000 0.752 126 L CB -0.901 41.171 42.059 0.021 0.000 0.906 126 L HN -0.263 7.975 8.230 0.015 0.000 0.436 127 D N -0.101 120.283 120.400 -0.026 0.000 2.092 127 D HA -0.232 4.381 4.640 -0.046 0.000 0.193 127 D C 2.643 178.927 176.300 -0.025 0.000 0.994 127 D CA 3.719 57.678 54.000 -0.069 0.000 0.828 127 D CB 0.085 40.762 40.800 -0.205 0.000 0.963 127 D HN -0.590 7.721 8.370 -0.098 0.000 0.450 128 L N -1.927 119.292 121.223 -0.008 0.000 2.217 128 L HA -0.282 4.045 4.340 -0.021 0.000 0.211 128 L C 1.703 178.592 176.870 0.033 0.000 1.107 128 L CA 2.696 57.540 54.840 0.006 0.000 0.783 128 L CB -0.336 41.735 42.059 0.020 0.000 0.919 128 L HN -0.392 7.825 8.230 -0.021 0.000 0.442 129 Y N 0.578 120.860 120.300 -0.030 0.000 2.097 129 Y HA -0.585 3.957 4.550 -0.013 0.000 0.282 129 Y C 1.437 177.324 175.900 -0.022 0.000 1.152 129 Y CA 3.512 61.600 58.100 -0.020 0.000 1.136 129 Y CB -0.366 38.083 38.460 -0.019 0.000 0.975 129 Y HN -0.345 7.941 8.280 0.193 0.110 0.498 130 D N -2.118 118.026 120.400 -0.426 0.000 2.234 130 D HA -0.207 3.939 4.640 -0.823 0.000 0.205 130 D C 2.409 178.559 176.300 -0.251 0.000 0.962 130 D CA 3.522 57.229 54.000 -0.488 0.000 0.855 130 D CB -0.129 40.533 40.800 -0.230 0.000 0.951 130 D HN -0.461 7.881 8.370 -0.047 0.000 0.500 131 K N 0.189 120.501 120.400 -0.146 0.000 2.020 131 K HA -0.274 3.995 4.320 -0.086 0.000 0.212 131 K C 2.736 179.278 176.600 -0.097 0.000 1.050 131 K CA 3.138 59.368 56.287 -0.095 0.000 0.929 131 K CB -0.095 32.369 32.500 -0.060 0.000 0.714 131 K HN -0.550 7.534 8.250 -0.113 0.098 0.443 132 I N -2.510 118.001 120.570 -0.099 0.000 2.333 132 I HA -0.388 3.745 4.170 -0.061 0.000 0.246 132 I C 1.648 177.698 176.117 -0.110 0.000 1.106 132 I CA 4.138 65.390 61.300 -0.080 0.000 1.411 132 I CB -0.178 37.792 38.000 -0.049 0.000 1.082 132 I HN -0.207 7.945 8.210 -0.098 0.000 0.420 133 N N -0.532 118.054 118.700 -0.189 0.000 2.289 133 N HA -0.220 4.435 4.740 -0.142 0.000 0.184 133 N C 1.406 176.814 175.510 -0.171 0.000 1.016 133 N CA 2.725 55.645 53.050 -0.216 0.000 0.872 133 N CB -0.098 38.130 38.487 -0.432 0.000 0.973 133 N HN -0.337 7.900 8.380 -0.239 0.000 0.433 134 T N -0.037 114.419 114.554 -0.163 0.000 3.044 134 T HA -0.002 4.284 4.350 -0.106 0.000 0.255 134 T C 0.711 175.365 174.700 -0.077 0.000 1.073 134 T CA 2.024 64.056 62.100 -0.114 0.000 1.125 134 T CB 0.344 69.145 68.868 -0.111 0.000 0.908 134 T HN 0.129 8.134 8.240 -0.181 0.127 0.480 135 K N 0.893 121.250 120.400 -0.073 0.000 2.167 135 K HA -0.077 4.216 4.320 -0.045 0.000 0.203 135 K C 0.454 177.028 176.600 -0.043 0.000 1.052 135 K CA 1.393 57.650 56.287 -0.051 0.000 0.956 135 K CB 0.579 33.051 32.500 -0.046 0.000 0.735 135 K HN -0.528 7.565 8.250 -0.087 0.104 0.451 136 S N 0.000 115.671 115.700 -0.048 0.000 0.000 136 S HA 0.000 4.452 4.470 -0.029 0.000 0.000 136 S CA 0.000 58.178 58.200 -0.037 0.000 0.000 136 S CB 0.000 63.178 63.200 -0.036 0.000 0.000 136 S HN 0.000 8.273 8.310 -0.062 0.000 0.000