2010/08/04
Version 1.00 (build 2010.0804.14)

Fix bugs for predicting shifts of the first and the last residues, for which the shifts 
are predicted by assigning zero to their secondary chemical shifts.

Fix bugs for predicting HA shifts of GLY. HA2 and HA3 shifts of GLY are calculated by 
using their predicted secondary chemical shift plus the ring current shifts.



2010/11/29
Version 1.01 (build 2010.1130.18)

Fix a bug for predicting chemical shifts of Gly HA protons.

A modified/refined ANN module is trained and updated to address some issues regarding 
HB-bonding and chi2 angles, and with slightly improved (~2-3%)prediction performance 
for 13C.



2010/12/07
version, 1.10 (build 2010.1207.18)

Three-letter residue name ("RESNAME") is allowed to be used in the reference experimental 
chemical shift table.

Remove "-ins" option, and automatically detect from "-in" option for the possible multiple
input PDB structures.

The output names are changed, the default names now are:
	pred.tab	prediction table
	struct.tab	structural parameter table
	csCalc.tab	prediction comparison table if an reference CS table is provided
	csAdj.tab	corrected reference CS table with the possible offset correction



2010/12/13
version, 1.11 (build 2010.1213.16)

Fix a for printing CHI2 angles in struct.tab file

Update the way to compare predicted and observed shifts for residues are different in 
PDB coordinates and reference chemical shift table. The SPARTA+ predicted secondary 
shifts are now used to calculate the shift for the residue with different amino acid type 
in reference chemical shift table, and to calcualte the RMS values.



2011/01/06
version, 1.12 (build 2011.0106.10)

Fix a problem for protonated HIS (his or h)

Change the wording in the output header

Remove the SOURCE column from the outputs, replaced by a DATA line in the header

An "-offset" option is added to automatically apply CS offset correction to observed shifts  



2011/04/26
version, 2.50 (build 2011.108.15.55)

version and build numbers are changed to match with the server version

fix the problem to read the reference chemical shift table with unusual characters in 
sequence header

fix the bug to assign ring-current shift to the atom(s) without coordinate

fix the bug to calculate rmsd value between predicted and observed 1HN chemical shifts
if "H" is used as the amide proton name in the reference chemical shift table



2011/06/16
version, 2.60 (build 2011.167.16.39)

PDB reader is updated to handle atoms with identical atom number

PDB reader is updated to handle atoms with alternative location, only the atoms with 
an altLoc tag of "A" are kept



2017/05/23
version, 2.90 (build 2017.143.12.12)

fix the problem to predict specific sequence rather than the entire sequene