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_M DATA FIRST_RESID 107 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 107 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 107 K C 0.000 176.600 176.600 -0.000 0.000 0.988 107 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 107 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 108 C N 3.093 122.393 119.300 -0.000 0.000 2.437 108 C HA 0.381 4.841 4.460 -0.000 0.000 0.307 108 C C -0.451 174.539 174.990 -0.000 0.000 1.093 108 C CA -0.720 58.298 59.018 -0.000 0.000 1.463 108 C CB 0.345 28.085 27.740 -0.000 0.000 1.926 108 C HN 0.397 8.627 8.230 -0.000 0.000 0.420 109 V N 6.121 126.035 119.914 -0.000 0.000 2.427 109 V HA 0.157 4.277 4.120 -0.000 0.000 0.268 109 V C 1.028 177.122 176.094 -0.000 0.000 1.046 109 V CA 0.374 62.674 62.300 -0.000 0.000 0.970 109 V CB 0.548 32.371 31.823 -0.000 0.000 1.001 109 V HN 0.856 9.046 8.190 -0.000 0.000 0.476 110 I N 2.708 123.278 120.570 -0.000 0.000 4.018 110 I HA 0.455 4.625 4.170 -0.000 0.000 0.337 110 I C 0.162 176.279 176.117 -0.000 0.000 1.327 110 I CA 0.434 61.734 61.300 -0.000 0.000 1.100 110 I CB 0.143 38.143 38.000 -0.000 0.000 1.025 110 I HN 0.352 8.562 8.210 -0.000 0.000 0.396 111 L N 0.000 121.223 121.223 -0.000 0.000 0.000 111 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 111 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 111 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 111 L HN 0.000 8.230 8.230 -0.000 0.000 0.000