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 1bw8_1_P DATA FIRST_RESID 1 DATA SEQUENCE FYRALM 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.732 175.800 -0.114 0.000 0.967 1 F CA 0.000 57.947 58.000 -0.088 0.000 1.383 1 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 2 Y N 2.178 122.582 120.300 0.173 0.000 2.346 2 Y HA 0.600 5.150 4.550 0.000 0.000 0.330 2 Y C 0.340 176.296 175.900 0.093 0.000 1.178 2 Y CA -0.110 58.049 58.100 0.097 0.000 1.331 2 Y CB 0.660 39.159 38.460 0.066 0.000 1.253 2 Y HN 0.189 nan 8.280 nan 0.000 0.529 3 R N 1.460 122.114 120.500 0.257 0.000 2.750 3 R HA 0.648 4.988 4.340 0.000 0.000 0.281 3 R C -0.688 175.685 176.300 0.122 0.000 0.972 3 R CA -1.472 54.718 56.100 0.150 0.000 0.912 3 R CB 1.471 31.831 30.300 0.100 0.000 1.187 3 R HN 0.746 nan 8.270 nan 0.000 0.464 4 A N 2.049 124.915 122.820 0.077 0.000 2.498 4 A HA 0.257 4.577 4.320 0.000 0.000 0.239 4 A C -0.346 177.265 177.584 0.045 0.000 1.068 4 A CA -0.048 52.018 52.037 0.049 0.000 0.766 4 A CB 0.069 19.087 19.000 0.031 0.000 1.003 4 A HN 0.531 nan 8.150 nan 0.000 0.497 5 L N 4.119 125.363 121.223 0.034 0.000 2.316 5 L HA 0.455 4.796 4.340 0.000 0.000 0.280 5 L C -0.047 176.834 176.870 0.019 0.000 1.006 5 L CA -0.602 54.256 54.840 0.031 0.000 0.836 5 L CB 1.017 43.097 42.059 0.035 0.000 1.221 5 L HN 0.739 nan 8.230 nan 0.000 0.418 6 M N 0.000 119.610 119.600 0.017 0.000 2.572 6 M HA 0.000 4.480 4.480 0.000 0.000 0.227 6 M CA 0.000 55.307 55.300 0.011 0.000 0.988 6 M CB 0.000 32.606 32.600 0.011 0.000 1.302 6 M HN 0.000 nan 8.290 nan 0.000 0.411