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 1ee4_1_D DATA FIRST_RESID 323 DATA SEQUENCE KRVKL 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 323 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 323 K C 0.000 176.600 176.600 -0.000 0.000 0.988 323 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 323 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 324 R N 1.266 121.766 120.500 -0.000 0.000 2.343 324 R HA 0.488 4.828 4.340 -0.000 0.000 0.320 324 R C 0.476 176.776 176.300 -0.000 0.000 0.956 324 R CA -0.898 55.202 56.100 -0.000 0.000 0.836 324 R CB 1.618 31.918 30.300 -0.000 0.000 1.151 324 R HN 0.421 8.691 8.270 -0.000 0.000 0.450 325 V N -0.912 119.002 119.914 -0.000 0.000 2.973 325 V HA 0.736 4.856 4.120 -0.000 0.000 0.314 325 V C 0.561 176.655 176.094 -0.000 0.000 1.066 325 V CA -1.091 61.209 62.300 -0.000 0.000 1.021 325 V CB 1.043 32.866 31.823 -0.000 0.000 1.076 325 V HN 0.757 8.947 8.190 -0.000 0.000 0.462 326 K N 1.180 121.580 120.400 -0.000 0.000 2.180 326 K HA 0.800 5.120 4.320 -0.000 0.000 0.251 326 K C 0.247 176.847 176.600 -0.000 0.000 1.014 326 K CA 0.183 56.470 56.287 -0.000 0.000 0.913 326 K CB -0.114 32.386 32.500 -0.000 0.000 1.008 326 K HN 2.048 10.298 8.250 -0.000 0.000 0.490 327 L N 0.000 121.223 121.223 -0.000 0.000 0.000 327 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 327 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 327 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 327 L HN 0.000 8.230 8.230 -0.000 0.000 0.000