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 1qc6_1_D DATA FIRST_RESID 2203 DATA SEQUENCE FPPPP 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 2203 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 2203 F C 0.000 175.800 175.800 -0.000 0.000 0.967 2203 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 2203 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 2204 P HA 0.596 nan 4.420 nan 0.000 0.280 2204 P C -2.846 174.507 177.300 0.090 0.000 1.272 2204 P CA -1.368 61.807 63.100 0.125 0.000 0.819 2204 P CB 0.071 31.828 31.700 0.096 0.000 1.122 2205 P HA 0.288 nan 4.420 nan 0.000 0.278 2205 P C -2.276 175.031 177.300 0.012 0.000 1.238 2205 P CA -1.058 62.057 63.100 0.025 0.000 0.794 2205 P CB -0.900 30.812 31.700 0.020 0.000 0.955 2206 P HA 0.106 nan 4.420 nan 0.000 0.268 2206 P C -2.026 175.272 177.300 -0.004 0.000 1.208 2206 P CA -0.675 62.417 63.100 -0.015 0.000 0.777 2206 P CB -0.822 30.861 31.700 -0.029 0.000 0.875 2207 P HA 0.000 nan 4.420 nan 0.000 0.000 2207 P CA 0.000 63.100 63.100 0.001 0.000 0.000 2207 P CB 0.000 31.700 31.700 0.000 0.000 0.000