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 2v1s_1_M DATA FIRST_RESID 18 DATA SEQUENCE LLSYAG 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.895 176.870 0.041 0.000 1.165 18 L CA 0.000 54.856 54.840 0.027 0.000 0.813 18 L CB 0.000 42.073 42.059 0.024 0.000 0.961 19 L N 2.827 124.077 121.223 0.045 0.000 5.676 19 L HA -0.025 4.315 4.340 -0.000 0.000 0.254 19 L C 1.812 178.719 176.870 0.061 0.000 1.638 19 L CA 0.880 55.758 54.840 0.064 0.000 0.869 19 L CB -1.309 40.779 42.059 0.049 0.000 1.429 19 L HN 0.226 nan 8.230 nan 0.000 0.394 20 S N -1.074 114.670 115.700 0.074 0.000 2.436 20 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 20 S C 1.640 176.299 174.600 0.099 0.000 1.014 20 S CA 0.354 58.595 58.200 0.068 0.000 0.950 20 S CB -0.210 63.027 63.200 0.062 0.000 0.784 20 S HN 0.662 nan 8.310 nan 0.000 0.504 21 Y N 2.574 122.874 120.300 -0.000 0.000 2.200 21 Y HA 0.015 4.565 4.550 -0.000 0.000 0.290 21 Y C 2.350 178.250 175.900 -0.000 0.000 1.137 21 Y CA 0.709 58.809 58.100 -0.000 0.000 1.163 21 Y CB -0.804 37.656 38.460 -0.000 0.000 0.988 21 Y HN 0.216 nan 8.280 nan 0.000 0.518 22 A N 0.213 123.012 122.820 -0.035 0.000 2.019 22 A HA 0.073 4.393 4.320 -0.000 0.000 0.219 22 A C 1.771 179.288 177.584 -0.112 0.000 1.164 22 A CA 1.274 53.249 52.037 -0.104 0.000 0.644 22 A CB -1.409 17.583 19.000 -0.013 0.000 0.805 22 A HN 0.484 nan 8.150 nan 0.000 0.449 23 G N 0.000 108.759 108.800 -0.069 0.000 5.446 23 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 23 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 23 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 23 G HN 0.000 nan 8.290 nan 0.000 0.925