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 3hki_1_F DATA FIRST_RESID 51 DATA SEQUENCE KYEPFWEDE 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 51 K HA 0.000 nan 4.320 nan 0.000 0.191 51 K C 0.000 176.490 176.600 -0.184 0.000 0.988 51 K CA 0.000 56.227 56.287 -0.100 0.000 0.838 51 K CB 0.000 32.383 32.500 -0.195 0.000 1.064 52 Y N 3.449 123.785 120.300 0.059 0.000 2.383 52 Y HA 0.323 4.873 4.550 -0.001 0.000 0.344 52 Y C 0.358 176.338 175.900 0.133 0.000 0.986 52 Y CA -0.792 57.353 58.100 0.075 0.000 1.175 52 Y CB 0.794 39.306 38.460 0.087 0.000 1.152 52 Y HN -0.034 nan 8.280 nan 0.000 0.511 53 E N 5.797 126.132 120.200 0.225 0.000 2.442 53 E HA -0.009 4.341 4.350 -0.001 0.000 0.262 53 E C -2.087 174.712 176.600 0.331 0.000 1.004 53 E CA -1.489 55.037 56.400 0.209 0.000 0.928 53 E CB 0.126 29.918 29.700 0.153 0.000 0.937 53 E HN 0.368 nan 8.360 nan 0.000 0.446 54 P HA -0.095 nan 4.420 nan 0.000 0.266 54 P C -0.477 176.988 177.300 0.276 0.000 1.195 54 P CA 0.600 63.824 63.100 0.206 0.000 0.768 54 P CB 0.240 31.995 31.700 0.092 0.000 0.838 55 F N -1.195 118.843 119.950 0.146 0.000 2.897 55 F HA 0.357 4.884 4.527 -0.001 0.000 0.377 55 F C -0.016 175.910 175.800 0.209 0.000 0.917 55 F CA -1.038 57.043 58.000 0.136 0.000 1.079 55 F CB -0.421 38.638 39.000 0.098 0.000 1.068 55 F HN 0.126 nan 8.300 nan 0.000 0.581 56 W N 6.861 127.589 121.300 -0.955 0.000 2.266 56 W HA 0.365 5.025 4.660 -0.001 0.000 0.317 56 W C 0.490 176.849 176.519 -0.266 0.000 1.310 56 W CA 0.143 57.100 57.345 -0.647 0.000 1.207 56 W CB 0.323 29.270 29.460 -0.855 0.000 1.199 56 W HN 0.455 nan 8.180 nan 0.000 0.544 57 E N 3.898 124.145 120.200 0.078 0.000 2.257 57 E HA -0.315 4.035 4.350 -0.001 0.000 0.217 57 E C -0.006 176.574 176.600 -0.033 0.000 1.248 57 E CA 0.835 57.186 56.400 -0.082 0.000 0.691 57 E CB -1.869 27.618 29.700 -0.355 0.000 1.185 57 E HN 0.512 nan 8.360 nan 0.000 0.377 58 D N -0.523 119.902 120.400 0.042 0.000 3.898 58 D HA -0.139 4.500 4.640 -0.001 0.000 0.206 58 D C 0.172 176.494 176.300 0.037 0.000 1.354 58 D CA 1.839 55.861 54.000 0.038 0.000 1.097 58 D CB -1.035 39.771 40.800 0.011 0.000 0.661 58 D HN 0.762 nan 8.370 nan 0.000 0.794 59 E N 0.000 120.213 120.200 0.022 0.000 2.725 59 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 59 E CA 0.000 56.410 56.400 0.017 0.000 0.976 59 E CB 0.000 29.705 29.700 0.008 0.000 0.812 59 E HN 0.000 nan 8.360 nan 0.000 0.440