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 1n4p_1_N DATA FIRST_RESID 608 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 608 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 608 C C 0.000 174.990 174.990 -0.000 0.000 1.270 608 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 608 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 609 V N 3.726 123.640 119.914 -0.000 0.000 2.469 609 V HA -0.126 3.994 4.120 -0.000 0.000 0.251 609 V C 1.452 177.546 176.094 -0.000 0.000 1.064 609 V CA 2.690 64.990 62.300 -0.000 0.000 1.066 609 V CB -0.626 31.197 31.823 -0.000 0.000 0.667 609 V HN 0.954 9.144 8.190 -0.000 0.000 0.461 610 I N -3.477 117.093 120.570 -0.000 0.000 4.018 610 I HA 0.529 4.699 4.170 -0.000 0.000 0.337 610 I C 0.435 176.552 176.117 -0.000 0.000 1.327 610 I CA -0.043 61.257 61.300 -0.000 0.000 1.100 610 I CB 0.211 38.211 38.000 -0.000 0.000 1.025 610 I HN 0.202 8.412 8.210 -0.000 0.000 0.396 611 L N 0.000 121.223 121.223 -0.000 0.000 2.949 611 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 611 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 611 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 611 L HN 0.000 8.230 8.230 -0.000 0.000 0.502