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 1o6p_1_D DATA FIRST_RESID 34 DATA SEQUENCE GLFGS 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 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 34 G C 0.000 174.852 174.900 -0.080 0.000 0.946 34 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 35 L N -0.287 120.837 121.223 -0.165 0.000 2.027 35 L HA 0.434 4.774 4.340 0.000 0.000 0.206 35 L C 0.827 177.426 176.870 -0.451 0.000 1.074 35 L CA 1.476 56.091 54.840 -0.375 0.000 0.745 35 L CB -0.698 40.988 42.059 -0.621 0.000 0.898 35 L HN 0.365 nan 8.230 nan 0.000 0.433 36 F N -0.365 119.585 119.950 -0.000 0.000 2.411 36 F HA 0.489 5.016 4.527 -0.000 0.000 0.324 36 F C 1.552 177.352 175.800 -0.000 0.000 1.086 36 F CA -0.613 57.387 58.000 -0.000 0.000 1.028 36 F CB 0.069 39.069 39.000 -0.000 0.000 1.284 36 F HN 0.005 nan 8.300 nan 0.000 0.501 37 G N 1.487 110.421 108.800 0.223 0.000 2.044 37 G HA2 0.171 4.131 3.960 0.000 0.000 0.247 37 G HA3 0.171 4.131 3.960 0.000 0.000 0.247 37 G C -0.121 174.825 174.900 0.076 0.000 0.755 37 G CA 1.167 46.336 45.100 0.114 0.000 1.021 37 G HN 1.174 nan 8.290 nan 0.000 0.384 38 S N 0.000 115.731 115.700 0.051 0.000 0.000 38 S HA 0.000 4.470 4.470 0.000 0.000 0.000 38 S CA 0.000 nan 58.200 nan 0.000 0.000 38 S CB 0.000 nan 63.200 nan 0.000 0.000 38 S HN 0.000 nan 8.310 nan 0.000 0.000