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 2rr4_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARTXQTARKS 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 R N 1.392 121.892 120.500 -0.000 0.000 2.641 2 R HA 0.185 4.525 4.340 -0.000 0.000 0.269 2 R C -0.204 176.096 176.300 -0.000 0.000 1.074 2 R CA 0.357 56.457 56.100 -0.000 0.000 1.133 2 R CB 0.522 30.822 30.300 -0.000 0.000 1.029 2 R HN 0.324 8.594 8.270 -0.000 0.000 0.488 6 T N -1.949 112.605 114.554 -0.000 0.000 2.887 6 T HA 0.393 4.743 4.350 -0.000 0.000 0.292 6 T C -1.305 173.395 174.700 -0.000 0.000 1.087 6 T CA -1.013 61.087 62.100 -0.000 0.000 1.009 6 T CB 1.367 70.235 68.868 -0.000 0.000 1.203 6 T HN 0.067 8.307 8.240 -0.000 0.000 0.518 7 A N 1.056 123.876 122.820 -0.000 0.000 2.327 7 A HA 0.217 4.537 4.320 -0.000 0.000 0.283 7 A C 0.271 177.855 177.584 -0.000 0.000 1.127 7 A CA -0.769 51.268 52.037 -0.000 0.000 0.810 7 A CB 0.932 19.932 19.000 -0.000 0.000 1.066 7 A HN 0.307 8.457 8.150 -0.000 0.000 0.492 8 R N 2.115 122.615 120.500 -0.000 0.000 2.605 8 R HA -0.069 4.271 4.340 -0.000 0.000 0.271 8 R C -0.619 175.681 176.300 -0.000 0.000 1.418 8 R CA 0.196 56.296 56.100 -0.000 0.000 1.102 8 R CB -1.140 29.160 30.300 -0.000 0.000 1.131 8 R HN 0.269 8.539 8.270 -0.000 0.000 0.554 9 K N 1.954 122.354 120.400 -0.000 0.000 2.495 9 K HA 0.312 4.632 4.320 -0.000 0.000 0.268 9 K C -1.048 175.552 176.600 -0.000 0.000 1.008 9 K CA -1.513 54.774 56.287 -0.000 0.000 0.882 9 K CB 2.263 34.763 32.500 -0.000 0.000 1.443 9 K HN -0.321 7.929 8.250 -0.000 0.000 0.447 10 S N 0.000 115.700 115.700 -0.000 0.000 2.498 10 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 10 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 10 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 10 S HN 0.000 8.310 8.310 -0.000 0.000 0.517