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 3gz2_1_P DATA FIRST_RESID 64 DATA SEQUENCE IPELKAP 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 64 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 64 I C 0.000 176.117 176.117 -0.000 0.000 1.063 64 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 64 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 65 P HA 0.393 4.813 4.420 -0.000 0.000 0.271 65 P C -0.493 176.807 177.300 -0.000 0.000 1.220 65 P CA -0.120 62.980 63.100 -0.000 0.000 0.768 65 P CB 0.752 32.452 31.700 -0.000 0.000 0.848 66 E N 0.837 121.037 120.200 -0.000 0.000 2.267 66 E HA 0.669 5.019 4.350 -0.000 0.000 0.258 66 E C -0.603 175.997 176.600 -0.000 0.000 1.074 66 E CA -0.796 55.604 56.400 -0.000 0.000 0.915 66 E CB 0.771 30.471 29.700 -0.000 0.000 1.186 66 E HN 0.326 8.686 8.360 -0.000 0.000 0.439 67 L N 0.667 121.890 121.223 -0.000 0.000 2.445 67 L HA 0.393 4.733 4.340 -0.000 0.000 0.262 67 L C -0.281 176.589 176.870 -0.000 0.000 0.974 67 L CA -1.174 53.666 54.840 -0.000 0.000 0.822 67 L CB 1.595 43.654 42.059 -0.000 0.000 1.339 67 L HN 0.167 8.397 8.230 -0.000 0.000 0.409 68 K N 2.177 122.577 120.400 -0.000 0.000 3.233 68 K HA 0.320 4.640 4.320 -0.000 0.000 0.283 68 K C 0.293 176.893 176.600 -0.000 0.000 1.209 68 K CA -0.062 56.225 56.287 -0.000 0.000 1.197 68 K CB -0.321 32.179 32.500 -0.000 0.000 1.431 68 K HN 0.711 8.961 8.250 -0.000 0.000 0.326 69 A N 1.838 124.658 122.820 -0.000 0.000 2.599 69 A HA 0.545 4.865 4.320 -0.000 0.000 0.257 69 A C -1.476 176.108 177.584 -0.000 0.000 1.641 69 A CA -0.486 51.551 52.037 -0.000 0.000 0.842 69 A CB -0.633 18.367 19.000 -0.000 0.000 1.599 69 A HN 0.331 8.481 8.150 -0.000 0.000 0.585 70 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 70 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 70 P CB 0.000 31.700 31.700 -0.000 0.000 0.726