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 3n9n_1_C DATA FIRST_RESID 5 DATA SEQUENCE QTARXSTGGK 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 5 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 5 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 5 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 5 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 6 T N -0.027 114.527 114.554 -0.000 0.000 3.714 6 T HA 0.569 4.919 4.350 -0.000 0.000 0.309 6 T C -1.514 173.186 174.700 -0.000 0.000 0.958 6 T CA 0.588 62.688 62.100 -0.000 0.000 1.010 6 T CB 0.531 69.399 68.868 -0.000 0.000 1.202 6 T HN 0.378 8.618 8.240 -0.000 0.000 0.476 7 A N 2.055 124.875 122.820 -0.000 0.000 2.774 7 A HA 0.822 5.142 4.320 -0.000 0.000 0.326 7 A C 0.310 177.894 177.584 -0.000 0.000 1.478 7 A CA -0.462 51.575 52.037 -0.000 0.000 1.099 7 A CB -0.051 18.949 19.000 -0.000 0.000 1.148 7 A HN 0.581 8.731 8.150 -0.000 0.000 0.519 11 T N 1.302 115.856 114.554 -0.000 0.000 3.518 11 T HA 0.734 5.084 4.350 -0.000 0.000 0.211 11 T C 1.144 175.844 174.700 -0.000 0.000 0.940 11 T CA 0.558 62.658 62.100 -0.000 0.000 1.307 11 T CB -0.298 68.570 68.868 -0.000 0.000 1.392 11 T HN 2.466 10.706 8.240 -0.000 0.000 0.382 12 G N 0.205 109.005 108.800 -0.000 0.000 3.238 12 G HA2 0.390 4.350 3.960 -0.000 0.000 0.684 12 G HA3 0.390 4.350 3.960 -0.000 0.000 0.684 12 G C -0.059 174.841 174.900 -0.000 0.000 1.156 12 G CA -0.439 44.661 45.100 -0.000 0.000 1.048 12 G HN 1.164 9.454 8.290 -0.000 0.000 0.462 13 G N 1.087 109.887 108.800 -0.000 0.000 3.302 13 G HA2 0.724 4.684 3.960 -0.000 0.000 0.338 13 G HA3 0.724 4.684 3.960 -0.000 0.000 0.338 13 G C -0.165 174.735 174.900 -0.000 0.000 1.405 13 G CA 0.114 45.214 45.100 -0.000 0.000 1.090 13 G HN 0.848 9.138 8.290 -0.000 0.000 0.482 14 K N 0.000 120.400 120.400 -0.000 0.000 2.780 14 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 14 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 14 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 14 K HN 0.000 8.250 8.250 -0.000 0.000 0.543