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 2gdc_1_B DATA FIRST_RESID 610 DATA SEQUENCE ??IY??AK?V ???LSKVL?? I 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 610 ? HA 0.000 nan 9999.000 nan 0.000 0.000 610 ? C 0.000 9999.010 9999.000 0.017 0.000 0.000 610 ? CA 0.000 9999.010 9999.000 0.020 0.000 0.000 610 ? CB 0.000 9998.940 9999.000 -0.098 0.000 0.000 624 S N -0.541 115.162 115.700 0.005 0.000 2.372 624 S HA -0.280 4.191 4.470 0.000 0.000 0.227 624 S C 1.930 176.533 174.600 0.004 0.000 1.044 624 S CA 1.885 60.088 58.200 0.004 0.000 1.050 624 S CB -0.240 62.963 63.200 0.004 0.000 0.901 624 S HN 0.499 nan 8.310 nan 0.000 0.447 625 K N 0.287 120.689 120.400 0.004 0.000 2.097 625 K HA -0.049 4.271 4.320 0.000 0.000 0.206 625 K C 2.004 178.606 176.600 0.003 0.000 1.049 625 K CA 1.181 57.470 56.287 0.003 0.000 0.933 625 K CB -0.287 32.215 32.500 0.003 0.000 0.717 625 K HN 0.219 nan 8.250 nan 0.000 0.442 626 V N 1.484 121.400 119.914 0.003 0.000 2.237 626 V HA -0.248 3.872 4.120 0.000 0.000 0.245 626 V C 2.152 178.248 176.094 0.003 0.000 1.046 626 V CA 1.502 63.804 62.300 0.003 0.000 1.007 626 V CB -0.426 31.399 31.823 0.003 0.000 0.638 626 V HN 0.191 nan 8.190 nan 0.000 0.445 630 I N 0.000 120.571 120.570 0.001 0.000 2.984 630 I HA 0.000 4.170 4.170 0.000 0.000 0.288 630 I CA 0.000 61.301 61.300 0.001 0.000 1.566 630 I CB 0.000 38.001 38.000 0.001 0.000 1.214 630 I HN 0.000 nan 8.210 nan 0.000 0.494