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 2xjh_1_B DATA FIRST_RESID 2 DATA SEQUENCE GScYXXScM 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 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.960 174.900 0.100 0.000 0.946 2 G CA 0.000 45.155 45.100 0.092 0.000 0.502 3 S N -1.316 114.422 115.700 0.063 0.000 2.660 3 S HA 0.181 4.650 4.470 -0.001 0.000 0.227 3 S C 1.156 175.789 174.600 0.055 0.000 0.948 3 S CA 0.789 59.023 58.200 0.056 0.000 0.948 3 S CB -0.983 62.237 63.200 0.034 0.000 0.779 3 S HN 1.687 nan 8.310 nan 0.000 0.487 4 c N -0.942 117.695 118.600 0.060 0.000 2.778 4 c HA 0.543 5.112 4.570 -0.001 0.000 0.252 4 c C 0.317 174.428 174.090 0.036 0.000 1.693 4 c CA -1.650 54.702 56.329 0.038 0.000 1.724 4 c CB -2.589 39.923 42.510 0.004 0.000 3.153 4 c HN 0.523 nan 8.230 nan 0.000 0.493 9 c N 2.767 121.356 118.600 -0.018 0.000 2.419 9 c HA 0.197 4.766 4.570 -0.001 0.000 0.283 9 c C 1.568 175.657 174.090 -0.002 0.000 1.373 9 c CA -0.176 56.149 56.329 -0.007 0.000 1.781 9 c CB -1.494 41.015 42.510 -0.001 0.000 1.886 9 c HN 0.361 nan 8.230 nan 0.000 0.520 10 M N 0.000 119.598 119.600 -0.003 0.000 2.572 10 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 10 M CA 0.000 55.302 55.300 0.003 0.000 0.988 10 M CB 0.000 32.604 32.600 0.007 0.000 1.302 10 M HN 0.000 nan 8.290 nan 0.000 0.411