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 2jdo_1_C DATA FIRST_RESID 3 DATA SEQUENCE GRPRTTSFAE 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 3 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.902 174.900 0.004 0.000 0.946 3 G CA 0.000 45.102 45.100 0.003 0.000 0.502 4 R N -0.399 120.103 120.500 0.004 0.000 3.297 4 R HA -0.153 4.187 4.340 0.000 0.000 0.173 4 R C -2.674 173.629 176.300 0.005 0.000 0.888 4 R CA 0.514 56.616 56.100 0.004 0.000 0.761 4 R CB -1.961 28.343 30.300 0.006 0.000 1.115 4 R HN 0.184 8.454 8.270 -0.000 0.000 0.270 5 P HA 0.049 4.469 4.420 -0.000 0.000 0.269 5 P C -0.433 176.872 177.300 0.008 0.000 1.215 5 P CA -0.367 62.736 63.100 0.005 0.000 0.780 5 P CB 0.548 32.250 31.700 0.003 0.000 0.898 6 R N 1.141 121.646 120.500 0.008 0.000 2.640 6 R HA 0.197 4.537 4.340 0.000 0.000 0.270 6 R C 0.232 176.541 176.300 0.015 0.000 1.024 6 R CA 0.279 56.386 56.100 0.011 0.000 1.085 6 R CB 0.099 30.405 30.300 0.011 0.000 0.963 6 R HN 0.652 8.922 8.270 -0.000 0.000 0.426 7 T N -0.060 114.506 114.554 0.021 0.000 2.923 7 T HA 0.472 4.823 4.350 0.000 0.000 0.281 7 T C -0.426 174.297 174.700 0.039 0.000 0.995 7 T CA -0.724 61.393 62.100 0.030 0.000 0.985 7 T CB 1.906 70.795 68.868 0.036 0.000 1.114 7 T HN 0.489 8.729 8.240 -0.000 0.000 0.548 8 T N 1.622 116.210 114.554 0.057 0.000 2.879 8 T HA 0.521 4.871 4.350 0.000 0.000 0.290 8 T C -0.211 174.567 174.700 0.131 0.000 0.993 8 T CA -0.673 61.470 62.100 0.072 0.000 0.975 8 T CB 1.503 70.406 68.868 0.058 0.000 0.981 8 T HN 0.709 8.949 8.240 -0.000 0.000 0.439 9 S N 2.771 118.537 115.700 0.111 0.000 2.585 9 S HA 0.733 5.203 4.470 0.000 0.000 0.273 9 S C -0.348 174.374 174.600 0.203 0.000 1.339 9 S CA -0.591 57.680 58.200 0.118 0.000 1.028 9 S CB 0.035 63.251 63.200 0.026 0.000 0.906 9 S HN 0.671 8.981 8.310 -0.000 0.000 0.528 10 F N -1.365 118.585 119.950 -0.000 0.000 2.711 10 F HA 0.871 5.398 4.527 -0.000 0.000 0.313 10 F C -1.005 174.795 175.800 -0.000 0.000 1.141 10 F CA -1.356 56.644 58.000 -0.000 0.000 0.941 10 F CB 0.916 39.916 39.000 -0.000 0.000 1.349 10 F HN 0.655 8.955 8.300 -0.000 0.000 0.464 11 A N 1.303 124.111 122.820 -0.021 0.000 2.520 11 A HA 0.712 5.032 4.320 0.000 0.000 0.298 11 A C -1.391 176.284 177.584 0.152 0.000 1.051 11 A CA -0.687 51.281 52.037 -0.116 0.000 0.690 11 A CB 1.716 20.646 19.000 -0.116 0.000 1.281 11 A HN 0.883 9.033 8.150 -0.000 0.000 0.402 12 E N 0.000 120.298 120.200 0.164 0.000 2.725 12 E HA 0.000 4.350 4.350 0.000 0.000 0.291 12 E CA 0.000 56.489 56.400 0.148 0.000 0.976 12 E CB 0.000 29.813 29.700 0.188 0.000 0.812 12 E HN 0.000 8.360 8.360 -0.000 0.000 0.440