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 2kff_1_B DATA FIRST_RESID 143 DATA SEQUENCE FNYESTNPFT AK 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 143 F HA 0.000 4.367 4.527 -0.266 0.000 0.279 143 F C 0.000 175.766 175.800 -0.057 0.000 0.967 143 F CA 0.000 57.935 58.000 -0.108 0.000 1.383 143 F CB 0.000 39.006 39.000 0.010 0.000 1.145 144 N N 2.594 121.298 118.700 0.007 0.000 2.575 144 N HA 0.032 4.859 4.740 0.146 0.000 0.258 144 N C -1.110 174.512 175.510 0.188 0.000 1.019 144 N CA 0.157 53.258 53.050 0.084 0.000 0.909 144 N CB 0.742 39.237 38.487 0.014 0.000 1.728 144 N HN 0.121 8.352 8.380 -0.248 0.000 0.604 145 Y N -1.588 118.745 120.300 0.056 0.000 2.510 145 Y HA -0.261 4.310 4.550 0.035 0.000 0.021 145 Y C -0.988 174.932 175.900 0.033 0.000 1.705 145 Y CA -0.023 58.105 58.100 0.046 0.000 1.417 145 Y CB -0.411 38.088 38.460 0.064 0.000 2.062 145 Y HN -0.412 7.743 8.280 -0.208 0.000 0.254 146 E N 0.995 121.330 120.200 0.226 0.000 1.865 146 E HA 0.082 4.487 4.350 0.093 0.000 0.269 146 E C -0.317 176.347 176.600 0.107 0.000 1.177 146 E CA -0.354 56.120 56.400 0.124 0.000 0.932 146 E CB -0.861 28.895 29.700 0.093 0.000 1.066 146 E HN 0.126 8.663 8.360 0.296 0.000 0.405 147 S N 3.721 119.477 115.700 0.094 0.000 2.465 147 S HA 0.053 4.567 4.470 0.073 0.000 0.280 147 S C 0.490 175.121 174.600 0.051 0.000 1.232 147 S CA 0.414 58.658 58.200 0.073 0.000 1.066 147 S CB 0.145 63.388 63.200 0.071 0.000 0.929 147 S HN 0.043 8.409 8.310 0.093 0.000 0.494 148 T N 6.548 121.130 114.554 0.046 0.000 3.214 148 T HA 0.109 4.475 4.350 0.027 0.000 0.264 148 T C -0.604 174.120 174.700 0.040 0.000 1.012 148 T CA -0.441 61.680 62.100 0.035 0.000 0.901 148 T CB 0.181 69.068 68.868 0.031 0.000 1.070 148 T HN 0.239 8.507 8.240 0.047 0.000 0.561 149 N N 4.286 123.020 118.700 0.056 0.000 2.439 149 N HA 0.400 5.208 4.740 0.113 0.000 0.249 149 N C -1.750 173.792 175.510 0.054 0.000 1.003 149 N CA -2.719 50.388 53.050 0.096 0.000 0.942 149 N CB 1.715 40.280 38.487 0.130 0.000 1.115 149 N HN -0.722 7.601 8.380 0.055 0.091 0.505 150 P HA 0.185 4.535 4.420 -0.116 0.000 0.242 150 P C -0.797 176.333 177.300 -0.282 0.000 1.197 150 P CA 1.031 64.012 63.100 -0.198 0.000 0.765 150 P CB -0.259 31.244 31.700 -0.328 0.000 0.936 151 F N -3.430 116.524 119.950 0.006 0.000 2.698 151 F HA 0.088 4.618 4.527 0.005 0.000 0.295 151 F C 1.262 177.066 175.800 0.007 0.000 1.124 151 F CA 1.634 59.638 58.000 0.006 0.000 1.426 151 F CB 0.400 39.403 39.000 0.004 0.000 1.120 151 F HN -0.334 8.162 8.300 0.176 -0.091 0.583 152 T N -1.679 112.970 114.554 0.159 0.000 3.056 152 T HA 0.036 4.445 4.350 0.099 0.000 0.243 152 T C 0.724 175.458 174.700 0.057 0.000 0.995 152 T CA 0.245 62.405 62.100 0.100 0.000 1.091 152 T CB 1.445 70.368 68.868 0.092 0.000 0.990 152 T HN -0.611 7.800 8.240 0.149 -0.081 0.464 153 A N 2.065 124.910 122.820 0.043 0.000 1.283 153 A HA -0.471 3.859 4.320 0.017 0.000 0.229 153 A C -0.957 176.646 177.584 0.032 0.000 0.488 153 A CA 2.171 54.222 52.037 0.023 0.000 1.094 153 A CB -1.421 17.584 19.000 0.007 0.000 1.470 153 A HN 0.088 8.269 8.150 0.051 0.000 0.723 154 K N 0.000 120.420 120.400 0.033 0.000 2.780 154 K HA 0.000 4.340 4.320 0.033 0.000 0.191 154 K CA 0.000 56.308 56.287 0.035 0.000 0.838 154 K CB 0.000 32.527 32.500 0.046 0.000 1.064 154 K HN 0.000 8.210 8.250 0.032 0.060 0.543