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 2xji_1_A DATA FIRST_RESID 2 DATA SEQUENCE GScYXXSc 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 2 G C 0.000 174.953 174.900 0.089 0.000 0.946 2 G CA 0.000 45.146 45.100 0.077 0.000 0.502 3 S N -1.415 114.322 115.700 0.060 0.000 2.481 3 S HA -0.063 4.409 4.470 0.003 0.000 0.231 3 S C 1.755 176.393 174.600 0.064 0.000 0.996 3 S CA 1.888 60.119 58.200 0.051 0.000 0.942 3 S CB -0.850 62.368 63.200 0.031 0.000 0.768 3 S HN 1.681 nan 8.310 nan 0.000 0.520 4 c N -0.589 118.055 118.600 0.074 0.000 2.742 4 c HA 0.544 5.116 4.570 0.003 0.000 0.283 4 c C 0.684 174.820 174.090 0.077 0.000 1.451 4 c CA -1.867 54.499 56.329 0.061 0.000 1.785 4 c CB -2.617 39.910 42.510 0.028 0.000 2.664 4 c HN 0.497 nan 8.230 nan 0.000 0.544 9 c N 0.000 118.602 118.600 0.003 0.000 2.653 9 c HA 0.000 4.572 4.570 0.003 0.000 0.325 9 c CA 0.000 56.333 56.329 0.007 0.000 1.963 9 c CB 0.000 42.517 42.510 0.011 0.000 2.134 9 c HN 0.000 nan 8.230 nan 0.000 0.568