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_B 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 3.920 3.960 -0.067 0.000 0.244 81 G C 0.000 174.848 174.900 -0.086 0.000 0.946 81 G CA 0.000 45.069 45.100 -0.052 0.000 0.502 82 L N 0.403 121.574 121.223 -0.086 0.000 2.463 82 L HA 0.334 4.793 4.340 -0.143 -0.204 0.219 82 L C 0.789 177.632 176.870 -0.046 0.000 1.088 82 L CA 0.590 55.372 54.840 -0.096 0.000 0.849 82 L CB 0.318 42.318 42.059 -0.098 0.000 1.012 82 L HN -0.449 7.741 8.230 -0.068 0.000 0.468 83 L N -3.120 118.085 121.223 -0.029 0.000 2.131 83 L HA -0.030 4.305 4.340 -0.010 0.000 0.206 83 L C 1.196 178.065 176.870 -0.001 0.000 1.087 83 L CA 2.632 57.464 54.840 -0.012 0.000 0.767 83 L CB -1.058 40.994 42.059 -0.012 0.000 0.917 83 L HN -0.450 7.759 8.230 -0.034 0.000 0.441 84 A N -1.195 121.625 122.820 0.001 0.000 2.015 84 A HA -0.263 4.133 4.320 -0.003 -0.077 0.219 84 A C 1.679 179.279 177.584 0.027 0.000 1.163 84 A CA 2.654 54.696 52.037 0.008 0.000 0.646 84 A CB -1.369 17.640 19.000 0.015 0.000 0.806 84 A HN 0.287 8.434 8.150 -0.005 0.000 0.448 85 A N -4.098 118.752 122.820 0.050 0.000 2.032 85 A HA -0.227 4.176 4.320 0.138 0.000 0.221 85 A C 1.342 178.968 177.584 0.071 0.000 1.165 85 A CA 2.800 54.894 52.037 0.096 0.000 0.645 85 A CB -0.670 18.394 19.000 0.107 0.000 0.807 85 A HN 0.174 8.311 8.150 0.030 0.032 0.453 86 E N -3.907 116.320 120.200 0.044 0.000 2.444 86 E HA 0.090 4.479 4.350 0.066 0.000 0.203 86 E C 1.460 178.066 176.600 0.010 0.000 0.847 86 E CA 0.769 57.199 56.400 0.050 0.000 1.142 86 E CB 1.547 31.295 29.700 0.081 0.000 1.125 86 E HN -0.594 7.627 8.360 0.030 0.157 0.521 87 R N 0.804 121.306 120.500 0.003 0.000 2.083 87 R HA -0.274 4.060 4.340 -0.010 0.000 0.237 87 R C 1.801 178.077 176.300 -0.039 0.000 1.137 87 R CA 3.954 60.046 56.100 -0.013 0.000 0.951 87 R CB 0.010 30.305 30.300 -0.008 0.000 0.851 87 R HN 0.868 9.040 8.270 0.011 0.105 0.434 88 A N -1.346 121.448 122.820 -0.042 0.000 1.898 88 A HA -0.184 4.098 4.320 -0.064 0.000 0.216 88 A C 2.404 179.894 177.584 -0.157 0.000 1.181 88 A CA 2.897 54.891 52.037 -0.072 0.000 0.620 88 A CB -0.967 18.008 19.000 -0.042 0.000 0.819 88 A HN -0.514 7.482 8.150 -0.022 0.141 0.442 89 V N -1.491 118.317 119.914 -0.177 0.000 2.427 89 V HA -0.404 3.327 4.120 -0.648 0.000 0.248 89 V C 2.315 178.213 176.094 -0.325 0.000 1.051 89 V CA 2.935 65.010 62.300 -0.374 0.000 1.048 89 V CB -0.895 30.811 31.823 -0.194 0.000 0.666 89 V HN -0.496 7.562 8.190 -0.095 0.075 0.456 90 S N -0.479 115.137 115.700 -0.139 0.000 2.377 90 S HA -0.202 4.231 4.470 -0.062 0.000 0.223 90 S C 1.924 176.476 174.600 -0.079 0.000 1.030 90 S CA 3.251 61.404 58.200 -0.077 0.000 0.970 90 S CB 0.006 63.190 63.200 -0.027 0.000 0.830 90 S HN 0.277 8.339 8.310 -0.096 0.190 0.473 91 Q N 1.202 120.953 119.800 -0.082 0.000 2.046 91 Q HA -0.208 4.108 4.340 -0.041 0.000 0.200 91 Q C 2.413 178.369 176.000 -0.074 0.000 0.975 91 Q CA 2.923 58.690 55.803 -0.061 0.000 0.836 91 Q CB -0.245 28.464 28.738 -0.048 0.000 0.896 91 Q HN 0.318 8.424 8.270 -0.085 0.113 0.428 92 V N 0.143 119.980 119.914 -0.128 0.000 2.594 92 V HA -0.290 3.789 4.120 -0.069 0.000 0.253 92 V C 2.320 178.345 176.094 -0.115 0.000 1.069 92 V CA 3.472 65.692 62.300 -0.133 0.000 1.082 92 V CB -0.890 30.804 31.823 -0.214 0.000 0.680 92 V HN -0.018 8.077 8.190 -0.159 0.000 0.469 93 L N -0.104 121.024 121.223 -0.159 0.000 2.017 93 L HA -0.412 3.965 4.340 0.062 0.000 0.208 93 L C 1.831 178.727 176.870 0.042 0.000 1.073 93 L CA 3.274 58.101 54.840 -0.022 0.000 0.745 93 L CB -0.336 41.719 42.059 -0.007 0.000 0.894 93 L HN -0.468 7.418 8.230 -0.209 0.219 0.432 94 D N -4.066 116.339 120.400 0.007 0.000 2.234 94 D HA -0.173 4.484 4.640 0.027 0.000 0.205 94 D C 1.914 178.230 176.300 0.026 0.000 0.962 94 D CA 2.547 56.557 54.000 0.017 0.000 0.855 94 D CB 0.600 41.401 40.800 0.002 0.000 0.951 94 D HN -0.523 7.835 8.370 -0.020 0.000 0.500 95 S N 0.173 115.884 115.700 0.019 0.000 2.436 95 S HA -0.162 4.322 4.470 0.023 0.000 0.228 95 S C 1.854 176.489 174.600 0.057 0.000 1.014 95 S CA 2.887 61.103 58.200 0.027 0.000 0.950 95 S CB 0.248 63.455 63.200 0.011 0.000 0.784 95 S HN -0.487 7.695 8.310 0.001 0.129 0.504 96 L N 2.087 123.360 121.223 0.083 0.000 2.030 96 L HA -0.481 3.938 4.340 0.132 0.000 0.222 96 L C 1.499 178.453 176.870 0.140 0.000 1.082 96 L CA 4.169 59.088 54.840 0.132 0.000 0.785 96 L CB -0.460 41.712 42.059 0.188 0.000 0.895 96 L HN 0.161 8.408 8.230 0.070 0.025 0.439 97 E N -4.572 115.705 120.200 0.128 0.000 2.204 97 E HA -0.354 4.123 4.350 0.212 0.000 0.194 97 E C 2.334 178.987 176.600 0.088 0.000 0.989 97 E CA 2.614 59.100 56.400 0.142 0.000 0.824 97 E CB -0.431 29.337 29.700 0.113 0.000 0.756 97 E HN 0.254 8.681 8.360 0.111 -0.000 0.477 98 E N 0.914 121.148 120.200 0.056 0.000 2.150 98 E HA -0.213 4.135 4.350 -0.004 0.000 0.193 98 E C 1.928 178.546 176.600 0.030 0.000 0.985 98 E CA 2.309 58.722 56.400 0.022 0.000 0.814 98 E CB -0.953 28.757 29.700 0.017 0.000 0.752 98 E HN -0.139 8.114 8.360 0.061 0.144 0.466 99 I N -0.213 120.397 120.570 0.067 0.000 2.179 99 I HA -0.526 3.677 4.170 0.055 0.000 0.242 99 I C 2.100 178.285 176.117 0.113 0.000 1.088 99 I CA 4.035 65.383 61.300 0.080 0.000 1.357 99 I CB -0.284 37.773 38.000 0.095 0.000 1.051 99 I HN 0.315 8.356 8.210 0.078 0.216 0.409 100 H N 1.063 120.159 119.070 0.043 0.000 2.422 100 H HA -0.322 4.256 4.556 0.037 0.000 0.298 100 H C 1.971 177.317 175.328 0.029 0.000 1.098 100 H CA 2.968 59.039 56.048 0.038 0.000 1.315 100 H CB 0.355 30.143 29.762 0.045 0.000 1.382 100 H HN -0.329 8.084 8.280 0.222 0.000 0.523 101 A N 0.232 122.948 122.820 -0.174 0.000 1.883 101 A HA -0.229 3.851 4.320 -0.400 0.000 0.217 101 A C 0.766 178.291 177.584 -0.098 0.000 1.186 101 A CA 2.701 54.604 52.037 -0.224 0.000 0.624 101 A CB -0.032 18.894 19.000 -0.123 0.000 0.822 101 A HN -0.156 7.838 8.150 -0.054 0.124 0.444 102 L N -5.601 115.605 121.223 -0.027 0.000 3.141 102 L HA 0.485 4.819 4.340 -0.011 0.000 0.267 102 L C -0.283 176.602 176.870 0.025 0.000 1.281 102 L CA -0.060 54.779 54.840 -0.002 0.000 1.037 102 L CB -0.369 41.690 42.059 -0.000 0.000 1.407 102 L HN -0.433 7.697 8.230 -0.009 0.094 0.566 103 T N -3.921 110.664 114.554 0.052 0.000 3.211 103 T HA 0.049 4.427 4.350 0.048 0.000 0.261 103 T C 0.532 175.287 174.700 0.093 0.000 0.880 103 T CA 0.156 62.296 62.100 0.067 0.000 0.903 103 T CB 2.206 71.118 68.868 0.073 0.000 1.264 103 T HN -0.511 7.600 8.240 0.058 0.164 0.532 104 D N 1.225 121.725 120.400 0.167 0.000 2.981 104 D HA -0.307 4.635 4.640 0.406 -0.059 0.223 104 D C 0.176 176.546 176.300 0.118 0.000 1.151 104 D CA 1.257 55.382 54.000 0.208 0.000 0.827 104 D CB -0.919 39.949 40.800 0.113 0.000 1.101 104 D HN -0.116 8.253 8.370 0.194 0.118 0.426 105 S N -1.000 114.764 115.700 0.106 0.000 2.426 105 S HA -0.217 4.272 4.470 0.031 0.000 0.220 105 S C 0.082 174.661 174.600 -0.035 0.000 1.040 105 S CA 3.048 61.269 58.200 0.036 0.000 1.094 105 S CB 0.816 64.048 63.200 0.054 0.000 1.072 105 S HN -0.375 8.002 8.310 0.159 0.028 0.415 106 S N -3.141 112.489 115.700 -0.117 0.000 2.269 106 S HA 0.075 4.400 4.470 -0.241 0.000 0.310 106 S C -1.242 173.219 174.600 -0.231 0.000 0.761 106 S CA 0.071 58.158 58.200 -0.188 0.000 0.849 106 S CB 0.256 63.396 63.200 -0.100 0.000 1.204 106 S HN -0.234 8.013 8.310 -0.104 0.000 0.443 107 E N 8.932 128.872 120.200 -0.432 0.000 2.187 107 E HA -0.460 3.779 4.350 -0.186 0.000 0.199 107 E C 0.996 177.555 176.600 -0.068 0.000 1.004 107 E CA 3.848 60.097 56.400 -0.252 0.000 0.813 107 E CB 0.164 29.734 29.700 -0.217 0.000 0.736 107 E HN 0.703 8.677 8.360 -0.644 0.000 0.468 108 K N -2.001 118.355 120.400 -0.074 0.000 2.025 108 K HA -0.258 4.061 4.320 -0.003 0.000 0.207 108 K C 2.134 178.733 176.600 -0.001 0.000 1.049 108 K CA 3.188 59.459 56.287 -0.027 0.000 0.933 108 K CB -0.519 31.955 32.500 -0.044 0.000 0.714 108 K HN 0.058 8.212 8.250 -0.116 0.026 0.438 109 D N 0.162 120.547 120.400 -0.025 0.000 2.144 109 D HA -0.225 4.397 4.640 -0.030 0.000 0.199 109 D C 2.551 178.923 176.300 0.120 0.000 0.984 109 D CA 3.147 57.150 54.000 0.005 0.000 0.834 109 D CB -0.155 40.618 40.800 -0.045 0.000 0.955 109 D HN -0.675 7.576 8.370 -0.059 0.084 0.465 110 L N -0.732 120.542 121.223 0.085 0.000 2.042 110 L HA -0.455 3.986 4.340 0.168 0.000 0.210 110 L C 2.165 179.122 176.870 0.144 0.000 1.076 110 L CA 3.199 58.121 54.840 0.137 0.000 0.749 110 L CB -0.390 41.746 42.059 0.128 0.000 0.893 110 L HN 0.345 8.497 8.230 0.027 0.095 0.432 111 D N -0.852 119.613 120.400 0.108 0.000 2.117 111 D HA -0.250 4.601 4.640 0.352 0.000 0.197 111 D C 2.542 178.615 176.300 -0.379 0.000 0.987 111 D CA 3.365 57.371 54.000 0.009 0.000 0.829 111 D CB -0.270 40.561 40.800 0.050 0.000 0.961 111 D HN -0.345 8.002 8.370 0.090 0.077 0.460 112 F N 0.873 120.660 119.950 -0.272 0.000 2.161 112 F HA -0.328 4.005 4.527 -0.323 0.000 0.300 112 F C 1.280 176.884 175.800 -0.326 0.000 1.089 112 F CA 3.311 61.141 58.000 -0.283 0.000 1.282 112 F CB 0.133 39.027 39.000 -0.177 0.000 1.010 112 F HN -0.559 7.737 8.300 0.125 0.079 0.485 113 L N -2.329 118.710 121.223 -0.307 0.000 2.156 113 L HA -0.433 3.242 4.340 -1.107 0.000 0.208 113 L C 1.676 178.225 176.870 -0.535 0.000 1.095 113 L CA 3.314 57.797 54.840 -0.595 0.000 0.770 113 L CB -0.498 41.507 42.059 -0.091 0.000 0.914 113 L HN -0.336 7.851 8.230 0.091 0.098 0.439 114 H N -1.148 117.854 119.070 -0.113 0.000 2.421 114 H HA -0.400 4.305 4.556 0.248 0.000 0.298 114 H C 1.906 177.188 175.328 -0.077 0.000 1.087 114 H CA 3.334 59.405 56.048 0.038 0.000 1.330 114 H CB -0.118 29.684 29.762 0.066 0.000 1.388 114 H HN 0.176 8.310 8.280 -0.075 0.100 0.526 115 S N 0.575 116.071 115.700 -0.340 0.000 2.395 115 S HA -0.185 4.335 4.470 0.083 0.000 0.225 115 S C 1.742 176.160 174.600 -0.304 0.000 1.027 115 S CA 3.917 61.983 58.200 -0.224 0.000 0.965 115 S CB -0.342 62.630 63.200 -0.380 0.000 0.812 115 S HN -0.311 7.451 8.310 -0.735 0.107 0.482 116 V N 1.137 120.673 119.914 -0.629 0.000 2.720 116 V HA -0.394 3.427 4.120 -0.500 0.000 0.256 116 V C 1.169 176.989 176.094 -0.456 0.000 1.082 116 V CA 3.822 65.705 62.300 -0.695 0.000 1.101 116 V CB -0.052 31.107 31.823 -1.108 0.000 0.693 116 V HN -0.414 7.196 8.190 -0.814 0.091 0.479 117 F N -3.501 116.405 119.950 -0.074 0.000 2.622 117 F HA 0.032 4.555 4.527 -0.007 0.000 0.288 117 F C 1.263 177.073 175.800 0.017 0.000 1.120 117 F CA 0.155 58.149 58.000 -0.009 0.000 1.423 117 F CB -0.266 38.741 39.000 0.013 0.000 1.127 117 F HN -0.504 7.429 8.300 -0.345 0.160 0.588 118 Q N -2.464 117.443 119.800 0.178 0.000 2.167 118 Q HA -0.218 4.195 4.340 0.121 0.000 0.202 118 Q C 0.265 176.308 176.000 0.071 0.000 0.970 118 Q CA 1.753 57.630 55.803 0.123 0.000 0.855 118 Q CB 0.431 29.253 28.738 0.140 0.000 0.911 118 Q HN -0.054 8.096 8.270 0.139 0.204 0.438 119 D N -0.167 120.264 120.400 0.052 0.000 2.581 119 D HA -0.219 4.441 4.640 0.034 0.000 0.238 119 D C 0.680 177.023 176.300 0.072 0.000 1.145 119 D CA 1.401 55.430 54.000 0.048 0.000 0.866 119 D CB 0.945 41.766 40.800 0.036 0.000 1.151 119 D HN -0.729 7.636 8.370 0.028 0.022 0.500 120 Q N 5.182 125.003 119.800 0.035 0.000 2.079 120 Q HA -0.272 4.016 4.340 -0.087 0.000 0.200 120 Q C 1.740 177.816 176.000 0.126 0.000 0.974 120 Q CA 2.714 58.501 55.803 -0.025 0.000 0.840 120 Q CB 0.074 28.750 28.738 -0.103 0.000 0.898 120 Q HN 0.554 8.836 8.270 0.020 0.000 0.430 121 H N 0.354 119.465 119.070 0.069 0.000 2.422 121 H HA -0.291 4.353 4.556 0.146 0.000 0.298 121 H C 2.243 177.655 175.328 0.141 0.000 1.098 121 H CA 1.777 57.891 56.048 0.110 0.000 1.315 121 H CB 0.120 29.916 29.762 0.056 0.000 1.382 121 H HN -0.512 7.966 8.280 0.172 -0.095 0.523 122 L N -2.294 119.075 121.223 0.244 0.000 2.012 122 L HA -0.405 4.000 4.340 0.109 0.000 0.210 122 L C 0.973 177.973 176.870 0.217 0.000 1.073 122 L CA 2.978 57.921 54.840 0.171 0.000 0.748 122 L CB -0.172 41.973 42.059 0.144 0.000 0.891 122 L HN -0.198 8.043 8.230 0.214 0.117 0.431 123 H N -4.192 114.941 119.070 0.105 0.000 2.457 123 H HA -0.278 4.332 4.556 0.089 0.000 0.297 123 H C 1.511 176.895 175.328 0.094 0.000 1.092 123 H CA 2.675 58.778 56.048 0.090 0.000 1.309 123 H CB -0.659 29.145 29.762 0.070 0.000 1.382 123 H HN -0.309 8.183 8.280 0.353 0.000 0.535 124 T N 1.718 116.350 114.554 0.130 0.000 2.857 124 T HA -0.181 4.004 4.350 -0.275 0.000 0.266 124 T C 1.447 176.160 174.700 0.022 0.000 1.048 124 T CA 3.901 66.004 62.100 0.005 0.000 1.139 124 T CB -0.028 69.005 68.868 0.276 0.000 0.874 124 T HN -0.030 8.291 8.240 0.424 0.173 0.455 125 L N 0.388 121.652 121.223 0.068 0.000 2.156 125 L HA -0.219 4.146 4.340 0.042 0.000 0.208 125 L C 2.051 178.984 176.870 0.105 0.000 1.095 125 L CA 2.593 57.465 54.840 0.054 0.000 0.770 125 L CB -0.630 41.441 42.059 0.021 0.000 0.914 125 L HN -0.447 7.738 8.230 0.112 0.112 0.439 126 L N -0.978 120.307 121.223 0.104 0.000 2.023 126 L HA -0.421 4.085 4.340 0.277 0.000 0.205 126 L C 2.199 179.128 176.870 0.099 0.000 1.073 126 L CA 3.826 58.764 54.840 0.162 0.000 0.745 126 L CB -0.652 41.485 42.059 0.130 0.000 0.900 126 L HN 0.474 8.544 8.230 0.087 0.212 0.435 127 D N -0.910 119.471 120.400 -0.031 0.000 2.144 127 D HA -0.170 4.425 4.640 -0.075 0.000 0.200 127 D C 2.868 179.131 176.300 -0.061 0.000 0.978 127 D CA 3.542 57.487 54.000 -0.090 0.000 0.833 127 D CB 0.005 40.678 40.800 -0.211 0.000 0.961 127 D HN 0.169 8.370 8.370 -0.084 0.119 0.470 128 L N -1.395 119.814 121.223 -0.022 0.000 2.156 128 L HA -0.269 4.058 4.340 -0.022 0.000 0.208 128 L C 1.751 178.647 176.870 0.043 0.000 1.095 128 L CA 2.562 57.404 54.840 0.004 0.000 0.770 128 L CB -0.195 41.877 42.059 0.021 0.000 0.914 128 L HN -0.240 7.977 8.230 -0.022 0.000 0.439 129 Y N 0.434 120.719 120.300 -0.025 0.000 2.114 129 Y HA -0.525 4.017 4.550 -0.013 0.000 0.284 129 Y C 1.444 177.335 175.900 -0.014 0.000 1.143 129 Y CA 2.967 61.058 58.100 -0.015 0.000 1.135 129 Y CB -0.506 37.949 38.460 -0.009 0.000 0.980 129 Y HN -0.283 7.923 8.280 0.185 0.185 0.499 130 D N -1.756 118.289 120.400 -0.592 0.000 2.234 130 D HA -0.195 3.903 4.640 -0.902 0.000 0.205 130 D C 2.346 178.478 176.300 -0.280 0.000 0.962 130 D CA 3.450 57.075 54.000 -0.625 0.000 0.855 130 D CB -0.365 40.157 40.800 -0.463 0.000 0.951 130 D HN -0.441 7.747 8.370 -0.303 0.000 0.500 131 K N 0.297 120.597 120.400 -0.166 0.000 2.009 131 K HA -0.280 3.982 4.320 -0.096 0.000 0.210 131 K C 2.721 179.275 176.600 -0.078 0.000 1.049 131 K CA 3.479 59.708 56.287 -0.097 0.000 0.929 131 K CB 0.069 32.532 32.500 -0.063 0.000 0.714 131 K HN -0.425 7.627 8.250 -0.147 0.109 0.440 132 I N -1.833 118.701 120.570 -0.060 0.000 2.353 132 I HA -0.468 3.686 4.170 -0.027 0.000 0.248 132 I C 1.619 177.709 176.117 -0.044 0.000 1.119 132 I CA 3.720 65.001 61.300 -0.033 0.000 1.417 132 I CB -0.257 37.743 38.000 0.002 0.000 1.078 132 I HN -0.237 7.940 8.210 -0.055 0.000 0.421 133 N N -0.247 118.402 118.700 -0.085 0.000 2.205 133 N HA -0.239 4.484 4.740 -0.029 0.000 0.186 133 N C 1.642 177.101 175.510 -0.085 0.000 1.015 133 N CA 2.824 55.821 53.050 -0.089 0.000 0.862 133 N CB -0.116 38.252 38.487 -0.199 0.000 0.986 133 N HN -0.364 7.943 8.380 -0.122 0.000 0.429 134 T N -0.780 113.713 114.554 -0.101 0.000 2.978 134 T HA -0.166 4.142 4.350 -0.071 0.000 0.262 134 T C 0.971 175.642 174.700 -0.048 0.000 1.063 134 T CA 2.876 64.931 62.100 -0.076 0.000 1.140 134 T CB 0.495 69.313 68.868 -0.084 0.000 0.886 134 T HN -0.219 7.823 8.240 -0.122 0.125 0.470 135 K N -0.326 120.049 120.400 -0.042 0.000 2.167 135 K HA -0.028 4.277 4.320 -0.025 0.000 0.203 135 K C 0.480 177.068 176.600 -0.019 0.000 1.052 135 K CA 1.387 57.658 56.287 -0.027 0.000 0.956 135 K CB 0.585 33.071 32.500 -0.023 0.000 0.735 135 K HN -0.637 7.479 8.250 -0.050 0.105 0.451 136 S N 0.000 115.689 115.700 -0.018 0.000 0.000 136 S HA 0.000 4.466 4.470 -0.007 0.000 0.000 136 S CA 0.000 58.195 58.200 -0.008 0.000 0.000 136 S CB 0.000 63.200 63.200 -0.001 0.000 0.000 136 S HN 0.000 8.192 8.310 -0.024 0.104 0.000