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 3ifp_1_R DATA FIRST_RESID 2 DATA SEQUENCE AEFRHD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.612 177.584 0.047 0.000 1.274 2 A CA 0.000 52.053 52.037 0.026 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 E N -0.385 119.848 120.200 0.054 0.000 2.349 3 E HA 0.454 4.804 4.350 -0.000 0.000 0.262 3 E C -0.818 175.844 176.600 0.103 0.000 1.088 3 E CA -0.361 56.100 56.400 0.101 0.000 0.899 3 E CB 0.861 30.627 29.700 0.110 0.000 1.044 3 E HN 0.476 nan 8.360 nan 0.000 0.420 4 F N 1.892 121.843 119.950 0.001 0.000 2.484 4 F HA 0.071 4.598 4.527 -0.000 0.000 0.360 4 F C 0.670 176.380 175.800 -0.150 0.000 1.101 4 F CA -0.147 57.801 58.000 -0.088 0.000 1.251 4 F CB 0.539 39.465 39.000 -0.124 0.000 1.132 4 F HN 0.268 nan 8.300 nan 0.000 0.570 5 R N 5.315 125.385 120.500 -0.717 0.000 2.401 5 R HA 0.069 4.409 4.340 -0.000 0.000 0.299 5 R C -0.090 175.975 176.300 -0.392 0.000 1.064 5 R CA -0.022 55.823 56.100 -0.425 0.000 1.000 5 R CB 0.175 30.233 30.300 -0.402 0.000 0.973 5 R HN 0.829 nan 8.270 nan 0.000 0.438 6 H N 2.175 121.261 119.070 0.027 0.000 2.986 6 H HA 0.179 4.735 4.556 -0.000 0.000 0.267 6 H C -0.694 174.661 175.328 0.045 0.000 1.072 6 H CA 0.068 56.176 56.048 0.100 0.000 1.202 6 H CB 0.892 30.734 29.762 0.133 0.000 1.535 6 H HN 0.699 nan 8.280 nan 0.000 0.522 7 D N 0.000 120.458 120.400 0.097 0.000 6.856 7 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 7 D CA 0.000 54.032 54.000 0.053 0.000 0.868 7 D CB 0.000 40.836 40.800 0.061 0.000 0.688 7 D HN 0.000 nan 8.370 nan 0.000 0.683