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_Q DATA FIRST_RESID 508 DATA SEQUENCE CVIL 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 508 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 508 C C 0.000 174.990 174.990 -0.000 0.000 1.270 508 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 508 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 509 V N 3.823 123.737 119.914 -0.000 0.000 2.490 509 V HA -0.083 4.037 4.120 -0.000 0.000 0.250 509 V C 1.483 177.577 176.094 -0.000 0.000 1.061 509 V CA 2.577 64.877 62.300 -0.000 0.000 1.064 509 V CB -0.612 31.211 31.823 -0.000 0.000 0.670 509 V HN 0.938 9.128 8.190 -0.000 0.000 0.461 510 I N -3.228 117.342 120.570 -0.000 0.000 3.956 510 I HA 0.504 4.674 4.170 -0.000 0.000 0.333 510 I C 0.460 176.577 176.117 -0.000 0.000 1.302 510 I CA 0.018 61.318 61.300 -0.000 0.000 1.122 510 I CB 0.138 38.138 38.000 -0.000 0.000 1.013 510 I HN 0.189 8.399 8.210 -0.000 0.000 0.405 511 L N 0.000 121.223 121.223 -0.000 0.000 2.949 511 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 511 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 511 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 511 L HN 0.000 8.230 8.230 -0.000 0.000 0.502