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 1ta2_1_B DATA FIRST_RESID 355 DATA SEQUENCE DFEEIPEAXL A 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 355 D HA 0.000 nan 4.640 nan 0.000 0.175 355 D C 0.000 176.159 176.300 -0.235 0.000 2.045 355 D CA 0.000 53.943 54.000 -0.095 0.000 0.868 355 D CB 0.000 40.713 40.800 -0.145 0.000 0.688 356 F N 1.950 121.900 119.950 -0.000 0.000 2.399 356 F HA 0.289 4.816 4.527 -0.000 0.000 0.342 356 F C 1.320 177.120 175.800 -0.000 0.000 1.106 356 F CA -0.336 57.664 58.000 -0.000 0.000 1.196 356 F CB 1.228 40.228 39.000 -0.000 0.000 1.163 356 F HN -0.090 nan 8.300 nan 0.000 0.547 357 E N 2.075 122.327 120.200 0.088 0.000 2.331 357 E HA 0.097 4.446 4.350 -0.000 0.000 0.272 357 E C -0.766 175.889 176.600 0.093 0.000 1.036 357 E CA -0.871 55.566 56.400 0.061 0.000 0.864 357 E CB 0.644 30.359 29.700 0.026 0.000 1.035 357 E HN 0.462 nan 8.360 nan 0.000 0.408 358 E N 3.510 123.749 120.200 0.064 0.000 2.606 358 E HA 0.005 4.355 4.350 -0.000 0.000 0.248 358 E C 0.005 176.632 176.600 0.045 0.000 1.005 358 E CA 0.385 56.817 56.400 0.053 0.000 0.946 358 E CB -0.272 29.448 29.700 0.034 0.000 0.928 358 E HN 0.390 nan 8.360 nan 0.000 0.494 359 I N -0.077 120.519 120.570 0.045 0.000 2.764 359 I HA 0.437 4.607 4.170 -0.000 0.000 0.294 359 I C -1.864 174.266 176.117 0.022 0.000 1.045 359 I CA -2.649 58.672 61.300 0.034 0.000 1.340 359 I CB 0.463 38.482 38.000 0.031 0.000 1.436 359 I HN 0.194 nan 8.210 nan 0.000 0.567 360 P HA -0.010 nan 4.420 nan 0.000 0.261 360 P C 0.296 177.601 177.300 0.009 0.000 1.183 360 P CA 0.235 63.342 63.100 0.012 0.000 0.761 360 P CB 0.586 32.292 31.700 0.010 0.000 0.785 361 E N 4.223 124.427 120.200 0.007 0.000 2.171 361 E HA -0.179 4.170 4.350 -0.000 0.000 0.197 361 E C 0.821 177.423 176.600 0.003 0.000 0.997 361 E CA 1.267 57.670 56.400 0.005 0.000 0.810 361 E CB -0.555 29.148 29.700 0.005 0.000 0.738 361 E HN 0.572 nan 8.360 nan 0.000 0.467 365 A N 0.000 122.818 122.820 -0.003 0.000 0.000 365 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 365 A CA 0.000 52.035 52.037 -0.003 0.000 0.000 365 A CB 0.000 18.999 19.000 -0.001 0.000 0.000 365 A HN 0.000 nan 8.150 nan 0.000 0.000