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 2fyy_1_C DATA FIRST_RESID 1 DATA SEQUENCE HPVGXXXXFE Y 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.331 175.328 0.005 0.000 0.993 1 H CA 0.000 56.050 56.048 0.004 0.000 1.023 1 H CB 0.000 29.764 29.762 0.003 0.000 1.292 2 P HA 0.217 nan 4.420 nan 0.000 0.274 2 P C -0.220 177.183 177.300 0.171 0.000 1.246 2 P CA -0.634 62.498 63.100 0.053 0.000 0.795 2 P CB 1.000 32.676 31.700 -0.040 0.000 1.006 3 V N 0.451 120.423 119.914 0.098 0.000 2.686 3 V HA 0.467 4.588 4.120 0.002 0.000 0.295 3 V C 0.803 176.944 176.094 0.077 0.000 1.055 3 V CA 0.390 62.741 62.300 0.084 0.000 1.050 3 V CB 0.834 32.684 31.823 0.046 0.000 0.984 3 V HN 0.943 nan 8.190 nan 0.000 0.482 10 E N 1.268 121.496 120.200 0.046 0.000 2.437 10 E HA 0.271 4.622 4.350 0.002 0.000 0.263 10 E C -0.643 176.024 176.600 0.112 0.000 1.030 10 E CA 0.276 56.744 56.400 0.114 0.000 0.934 10 E CB 0.695 30.447 29.700 0.085 0.000 0.943 10 E HN 0.575 nan 8.360 nan 0.000 0.444 11 Y N 0.000 120.301 120.300 0.002 0.000 0.000 11 Y HA 0.000 4.551 4.550 0.002 0.000 0.000 11 Y CA 0.000 58.101 58.100 0.002 0.000 0.000 11 Y CB 0.000 38.461 38.460 0.001 0.000 0.000 11 Y HN 0.000 nan 8.280 nan 0.000 0.000