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 1ckb_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPPVPPRR 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 P HA 0.359 4.779 4.420 -0.000 0.000 0.274 2 P C -2.444 174.856 177.300 -0.000 0.000 1.246 2 P CA -0.818 62.282 63.100 -0.000 0.000 0.795 2 P CB -0.606 31.094 31.700 -0.000 0.000 1.006 3 P HA 0.065 4.485 4.420 -0.000 0.000 0.268 3 P C -0.456 176.844 177.300 -0.000 0.000 1.204 3 P CA -0.080 63.020 63.100 -0.000 0.000 0.768 3 P CB 0.393 32.093 31.700 -0.000 0.000 0.842 4 V N 6.080 125.994 119.914 -0.000 0.000 2.455 4 V HA 0.137 4.257 4.120 -0.000 0.000 0.273 4 V C -1.163 174.931 176.094 -0.000 0.000 1.045 4 V CA -1.132 61.168 62.300 -0.000 0.000 0.976 4 V CB 0.138 31.961 31.823 -0.000 0.000 0.993 4 V HN 0.662 8.852 8.190 -0.000 0.000 0.475 5 P HA 0.248 4.668 4.420 -0.000 0.000 0.269 5 P C -2.322 174.978 177.300 -0.000 0.000 1.209 5 P CA -0.835 62.265 63.100 -0.000 0.000 0.776 5 P CB -0.037 31.663 31.700 -0.000 0.000 0.876 6 P HA 0.214 4.634 4.420 -0.000 0.000 0.272 6 P C -0.241 177.059 177.300 -0.000 0.000 1.240 6 P CA -0.225 62.875 63.100 -0.000 0.000 0.791 6 P CB 1.023 32.723 31.700 -0.000 0.000 0.978 7 R N -0.194 120.306 120.500 -0.000 0.000 2.596 7 R HA 0.827 5.167 4.340 -0.000 0.000 0.267 7 R C 0.628 176.928 176.300 -0.000 0.000 1.026 7 R CA -0.723 55.377 56.100 -0.000 0.000 1.087 7 R CB 0.533 30.833 30.300 -0.000 0.000 1.132 7 R HN 0.589 8.859 8.270 -0.000 0.000 0.531 8 R N 0.000 120.500 120.500 -0.000 0.000 2.786 8 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 8 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 8 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 8 R HN 0.000 8.270 8.270 -0.000 0.000 0.535