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 1n4q_1_N DATA FIRST_RESID 207 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 207 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 207 K C 0.000 176.600 176.600 -0.000 0.000 0.988 207 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 207 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 208 C N 3.122 122.422 119.300 -0.000 0.000 2.362 208 C HA 0.387 4.847 4.460 -0.000 0.000 0.309 208 C C -0.442 174.548 174.990 -0.000 0.000 1.110 208 C CA -0.708 58.310 59.018 -0.000 0.000 1.485 208 C CB 0.359 28.099 27.740 -0.000 0.000 1.949 208 C HN 0.395 8.625 8.230 -0.000 0.000 0.419 209 V N 6.214 126.128 119.914 -0.000 0.000 2.389 209 V HA 0.162 4.282 4.120 -0.000 0.000 0.264 209 V C 1.015 177.109 176.094 -0.000 0.000 1.049 209 V CA 0.350 62.650 62.300 -0.000 0.000 0.932 209 V CB 0.569 32.392 31.823 -0.000 0.000 1.011 209 V HN 0.856 9.046 8.190 -0.000 0.000 0.475 210 I N 2.712 123.282 120.570 -0.000 0.000 4.018 210 I HA 0.457 4.627 4.170 -0.000 0.000 0.337 210 I C 0.160 176.277 176.117 -0.000 0.000 1.327 210 I CA 0.442 61.742 61.300 -0.000 0.000 1.100 210 I CB 0.134 38.134 38.000 -0.000 0.000 1.025 210 I HN 0.352 8.562 8.210 -0.000 0.000 0.396 211 L N 0.000 121.223 121.223 -0.000 0.000 0.000 211 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 211 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 211 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 211 L HN 0.000 8.230 8.230 -0.000 0.000 0.000