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 2pdz_1_B DATA FIRST_RESID 3 DATA SEQUENCE KESLV 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 3 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 3 K C 0.000 176.600 176.600 -0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 E N 4.842 125.042 120.200 -0.000 0.000 2.346 4 E HA 0.382 4.732 4.350 -0.000 0.000 0.239 4 E C -0.817 175.783 176.600 -0.000 0.000 0.943 4 E CA 0.020 56.420 56.400 -0.000 0.000 0.751 4 E CB 0.612 30.312 29.700 -0.000 0.000 1.241 4 E HN 0.328 8.688 8.360 -0.000 0.000 0.423 5 S N 2.281 117.981 115.700 -0.000 0.000 2.623 5 S HA 0.269 4.739 4.470 -0.000 0.000 0.278 5 S C -1.256 173.344 174.600 -0.000 0.000 1.148 5 S CA -0.226 57.974 58.200 -0.000 0.000 1.028 5 S CB 0.573 63.773 63.200 -0.000 0.000 1.145 5 S HN 0.206 8.516 8.310 -0.000 0.000 0.523 6 L N 2.225 123.448 121.223 -0.000 0.000 2.628 6 L HA 0.427 4.767 4.340 -0.000 0.000 0.258 6 L C -2.201 174.669 176.870 -0.000 0.000 1.027 6 L CA -0.263 54.577 54.840 -0.000 0.000 0.910 6 L CB 1.001 43.060 42.059 -0.000 0.000 1.157 6 L HN 0.071 8.301 8.230 -0.000 0.000 0.452 7 V N 0.000 119.914 119.914 -0.000 0.000 0.000 7 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 7 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 7 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 7 V HN 0.000 8.190 8.190 -0.000 0.000 0.000