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 2ox2_1_A DATA FIRST_RESID 1 DATA SEQUENCE RRWWFR 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 R HA 0.000 4.293 4.340 -0.078 0.000 0.208 1 R C 0.000 176.284 176.300 -0.026 0.000 0.893 1 R CA 0.000 56.050 56.100 -0.084 0.000 0.921 1 R CB 0.000 30.247 30.300 -0.088 0.000 0.687 2 R N 0.210 120.706 120.500 -0.008 0.000 2.177 2 R HA -0.207 4.148 4.340 0.026 0.000 0.221 2 R C 0.627 176.982 176.300 0.093 0.000 1.110 2 R CA 2.099 58.192 56.100 -0.013 0.000 0.875 2 R CB 0.060 30.252 30.300 -0.179 0.000 0.810 2 R HN 0.090 8.391 8.270 0.051 0.000 0.437 3 W N -2.955 118.220 121.300 -0.209 0.000 1.607 3 W HA 0.133 4.803 4.660 0.016 0.000 0.182 3 W C -1.510 175.080 176.519 0.117 0.000 0.797 3 W CA 0.504 57.838 57.345 -0.019 0.000 0.869 3 W CB 1.158 30.671 29.460 0.089 0.000 0.804 3 W HN -0.239 7.825 8.180 -0.193 0.000 0.549 4 W N -4.503 116.998 121.300 0.335 0.000 1.090 4 W HA 0.030 4.775 4.660 0.142 0.000 0.168 4 W C -1.812 174.853 176.519 0.243 0.000 0.705 4 W CA -0.227 57.266 57.345 0.246 0.000 0.686 4 W CB -0.952 28.692 29.460 0.306 0.000 0.796 4 W HN -0.283 7.713 8.180 -0.306 0.000 0.443 5 F N 3.732 123.460 119.950 -0.370 0.000 2.819 5 F HA 0.101 4.565 4.527 -0.105 0.000 0.294 5 F C -0.511 175.187 175.800 -0.169 0.000 1.166 5 F CA -1.379 56.393 58.000 -0.380 0.000 1.374 5 F CB -0.434 38.026 39.000 -0.900 0.000 0.956 5 F HN -0.509 7.603 8.300 -0.314 0.000 0.509 6 R N 0.000 120.392 120.500 -0.181 0.000 2.786 6 R HA 0.000 4.274 4.340 -0.110 0.000 0.208 6 R CA 0.000 55.984 56.100 -0.193 0.000 0.921 6 R CB 0.000 30.155 30.300 -0.242 0.000 0.687 6 R HN 0.000 8.166 8.270 -0.034 0.084 0.535