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 1aht_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.198 176.300 -0.169 0.000 2.045 55 D CA 0.000 53.956 54.000 -0.072 0.000 0.868 55 D CB 0.000 40.721 40.800 -0.131 0.000 0.688 56 F N 2.153 122.103 119.950 -0.000 0.000 2.427 56 F HA 0.299 4.826 4.527 -0.000 0.000 0.352 56 F C 1.402 177.202 175.800 -0.000 0.000 1.100 56 F CA -0.480 57.520 58.000 -0.000 0.000 1.191 56 F CB 1.001 40.001 39.000 -0.000 0.000 1.128 56 F HN -0.097 nan 8.300 nan 0.000 0.533 57 E N 2.240 122.510 120.200 0.116 0.000 2.398 57 E HA 0.025 4.376 4.350 0.002 0.000 0.263 57 E C -0.600 176.057 176.600 0.095 0.000 1.046 57 E CA -0.761 55.685 56.400 0.076 0.000 0.908 57 E CB 0.585 30.309 29.700 0.041 0.000 0.963 57 E HN 0.470 nan 8.360 nan 0.000 0.431 58 E N 2.984 123.221 120.200 0.062 0.000 2.480 58 E HA 0.073 4.424 4.350 0.002 0.000 0.258 58 E C -0.159 176.467 176.600 0.044 0.000 0.984 58 E CA 0.375 56.805 56.400 0.050 0.000 0.930 58 E CB 0.037 29.757 29.700 0.033 0.000 0.936 58 E HN 0.392 nan 8.360 nan 0.000 0.466 59 I N -0.386 120.208 120.570 0.040 0.000 2.566 59 I HA 0.527 4.698 4.170 0.002 0.000 0.303 59 I C -1.922 174.207 176.117 0.019 0.000 0.983 59 I CA -2.815 58.504 61.300 0.031 0.000 1.235 59 I CB 0.816 38.832 38.000 0.027 0.000 1.386 59 I HN 0.207 nan 8.210 nan 0.000 0.494 60 P HA -0.010 nan 4.420 nan 0.000 0.260 60 P C 0.268 177.573 177.300 0.007 0.000 1.172 60 P CA 0.303 63.409 63.100 0.010 0.000 0.760 60 P CB 0.662 32.367 31.700 0.009 0.000 0.773 61 E N 2.643 122.847 120.200 0.006 0.000 2.219 61 E HA -0.216 4.135 4.350 0.002 0.000 0.198 61 E C 0.855 177.456 176.600 0.002 0.000 0.998 61 E CA 1.059 57.461 56.400 0.004 0.000 0.818 61 E CB -0.107 29.595 29.700 0.004 0.000 0.741 61 E HN 0.674 nan 8.360 nan 0.000 0.477 64 L N 0.000 121.220 121.223 -0.005 0.000 2.949 64 L HA 0.000 4.341 4.340 0.002 0.000 0.249 64 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 64 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502