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_Q DATA FIRST_RESID 507 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 507 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 507 K C 0.000 176.600 176.600 -0.000 0.000 0.988 507 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 507 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 508 C N 3.062 122.362 119.300 -0.000 0.000 2.437 508 C HA 0.386 4.846 4.460 -0.000 0.000 0.307 508 C C -0.480 174.510 174.990 -0.000 0.000 1.093 508 C CA -0.706 58.312 59.018 -0.000 0.000 1.463 508 C CB 0.388 28.128 27.740 -0.000 0.000 1.926 508 C HN 0.397 8.627 8.230 -0.000 0.000 0.420 509 V N 6.215 126.129 119.914 -0.000 0.000 2.389 509 V HA 0.162 4.282 4.120 -0.000 0.000 0.264 509 V C 1.021 177.115 176.094 -0.000 0.000 1.049 509 V CA 0.353 62.653 62.300 -0.000 0.000 0.932 509 V CB 0.563 32.386 31.823 -0.000 0.000 1.011 509 V HN 0.855 9.045 8.190 -0.000 0.000 0.475 510 I N 2.714 123.284 120.570 -0.000 0.000 4.018 510 I HA 0.458 4.628 4.170 -0.000 0.000 0.337 510 I C 0.145 176.262 176.117 -0.000 0.000 1.327 510 I CA 0.436 61.736 61.300 -0.000 0.000 1.100 510 I CB 0.131 38.131 38.000 -0.000 0.000 1.025 510 I HN 0.354 8.564 8.210 -0.000 0.000 0.396 511 L N 0.000 121.223 121.223 -0.000 0.000 0.000 511 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 511 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 511 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 511 L HN 0.000 8.230 8.230 -0.000 0.000 0.000