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 2nmb_4_B DATA FIRST_RESID 1 DATA SEQUENCE AYIGPXL 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 1 A HA 0.000 4.150 4.320 -0.283 0.000 0.244 1 A C 0.000 177.536 177.584 -0.080 0.000 1.274 1 A CA 0.000 51.912 52.037 -0.208 0.000 0.836 1 A CB 0.000 18.829 19.000 -0.285 0.000 0.831 2 Y N -3.441 116.859 120.300 -0.000 0.000 2.158 2 Y HA 0.037 4.587 4.550 -0.000 0.000 0.365 2 Y C -0.160 175.740 175.900 -0.000 0.000 1.301 2 Y CA -2.105 55.995 58.100 -0.000 0.000 1.735 2 Y CB 0.119 38.580 38.460 -0.000 0.000 1.509 2 Y HN -0.241 7.471 8.280 -0.946 0.000 0.657 3 I N -0.989 119.719 120.570 0.231 0.000 2.381 3 I HA -0.445 3.833 4.170 0.089 -0.055 0.255 3 I C 1.882 178.058 176.117 0.099 0.000 1.140 3 I CA 2.310 63.671 61.300 0.102 0.000 1.404 3 I CB -0.563 37.452 38.000 0.025 0.000 1.075 3 I HN 0.026 8.361 8.210 0.208 0.000 0.433 4 G N 0.489 109.371 108.800 0.137 0.000 2.806 4 G HA2 -0.188 3.774 3.960 0.002 0.000 0.214 4 G HA3 -0.188 3.867 3.960 0.158 0.000 0.214 4 G C -1.191 173.793 174.900 0.140 0.000 1.331 4 G CA 1.347 46.513 45.100 0.109 0.000 0.807 4 G HN 0.084 8.426 8.290 0.161 0.044 0.644 7 L N 0.000 121.260 121.223 0.061 0.000 2.949 7 L HA 0.000 4.386 4.340 0.076 0.000 0.249 7 L CA 0.000 54.874 54.840 0.057 0.000 0.813 7 L CB 0.000 42.080 42.059 0.036 0.000 0.961 7 L HN 0.000 8.273 8.230 0.072 0.000 0.502