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_O DATA FIRST_RESID 307 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 307 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 307 K C 0.000 176.600 176.600 -0.000 0.000 0.988 307 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 307 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 308 C N 3.071 122.371 119.300 -0.000 0.000 2.437 308 C HA 0.386 4.846 4.460 -0.000 0.000 0.307 308 C C -0.457 174.533 174.990 -0.000 0.000 1.093 308 C CA -0.717 58.301 59.018 -0.000 0.000 1.463 308 C CB 0.364 28.104 27.740 -0.000 0.000 1.926 308 C HN 0.395 8.625 8.230 -0.000 0.000 0.420 309 V N 6.176 126.090 119.914 -0.000 0.000 2.389 309 V HA 0.163 4.283 4.120 -0.000 0.000 0.264 309 V C 1.024 177.118 176.094 -0.000 0.000 1.049 309 V CA 0.351 62.651 62.300 -0.000 0.000 0.932 309 V CB 0.557 32.380 31.823 -0.000 0.000 1.011 309 V HN 0.856 9.046 8.190 -0.000 0.000 0.475 310 I N 2.714 123.284 120.570 -0.000 0.000 4.018 310 I HA 0.458 4.628 4.170 -0.000 0.000 0.337 310 I C 0.148 176.265 176.117 -0.000 0.000 1.327 310 I CA 0.438 61.738 61.300 -0.000 0.000 1.100 310 I CB 0.129 38.129 38.000 -0.000 0.000 1.025 310 I HN 0.353 8.563 8.210 -0.000 0.000 0.396 311 L N 0.000 121.223 121.223 -0.000 0.000 0.000 311 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 311 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 311 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 311 L HN 0.000 8.230 8.230 -0.000 0.000 0.000