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 2pkl_1_B DATA FIRST_RESID 924 DATA SEQUENCE KLLF 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 924 K HA 0.000 nan 4.320 nan 0.000 0.191 924 K C 0.000 176.660 176.600 0.100 0.000 0.988 924 K CA 0.000 56.325 56.287 0.063 0.000 0.838 924 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 925 L N 1.044 122.300 121.223 0.056 0.000 2.195 925 L HA -0.167 4.173 4.340 0.000 0.000 0.225 925 L C 0.649 177.561 176.870 0.070 0.000 1.096 925 L CA 1.979 56.849 54.840 0.051 0.000 0.814 925 L CB -0.057 42.022 42.059 0.033 0.000 0.901 925 L HN 0.442 nan 8.230 nan 0.000 0.446 926 L N -0.597 120.689 121.223 0.105 0.000 2.480 926 L HA 0.327 4.667 4.340 0.000 0.000 0.253 926 L C -1.277 175.731 176.870 0.231 0.000 1.324 926 L CA -0.202 54.708 54.840 0.117 0.000 0.916 926 L CB 0.497 42.606 42.059 0.085 0.000 1.160 926 L HN 0.129 nan 8.230 nan 0.000 0.503 927 F N 0.000 119.950 119.950 -0.000 0.000 2.286 927 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 927 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 927 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 927 F HN 0.000 nan 8.300 nan 0.000 0.574