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 1n4s_1_R DATA FIRST_RESID 607 DATA SEQUENCE KCVIL 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 607 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 607 K C 0.000 176.600 176.600 -0.000 0.000 0.988 607 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 607 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 608 C N 2.310 121.610 119.300 -0.000 0.000 2.271 608 C HA 0.347 4.807 4.460 -0.000 0.000 0.323 608 C C 2.107 177.097 174.990 -0.000 0.000 1.245 608 C CA -0.457 58.561 59.018 -0.000 0.000 1.548 608 C CB 0.356 28.096 27.740 -0.000 0.000 2.214 608 C HN 0.522 8.752 8.230 -0.000 0.000 0.477 609 V N 4.846 124.760 119.914 -0.000 0.000 2.490 609 V HA -0.119 4.001 4.120 -0.000 0.000 0.250 609 V C 1.421 177.515 176.094 -0.000 0.000 1.061 609 V CA 2.448 64.748 62.300 -0.000 0.000 1.064 609 V CB -0.762 31.061 31.823 -0.000 0.000 0.670 609 V HN 0.873 9.063 8.190 -0.000 0.000 0.461 610 I N -3.318 117.252 120.570 -0.000 0.000 4.018 610 I HA 0.506 4.676 4.170 -0.000 0.000 0.337 610 I C 0.457 176.574 176.117 -0.000 0.000 1.327 610 I CA 0.007 61.307 61.300 -0.000 0.000 1.100 610 I CB 0.171 38.171 38.000 -0.000 0.000 1.025 610 I HN 0.183 8.393 8.210 -0.000 0.000 0.396 611 L N 0.000 121.223 121.223 -0.000 0.000 0.000 611 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 611 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 611 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 611 L HN 0.000 8.230 8.230 -0.000 0.000 0.000