Converting FELIX assigned chemical shifts to NMR-STAR format for BMRB submission

Warranty Disclaimer

The macros and accompanying instructions are provided "as is" without warranty of any kind. The authors do not warrant, guarantee, or make any representations regarding the use, or the results of the use of the software or accompanying instructions in terms of correctness, accuracy, reliabilty, currentness or otherwise. The entire risk as to the results and performance of the software is assumed by you. If the software or instructions are defective, you, and not the authors, assume the entire cost of all necessary servicing, repair or correction.

How to Download the Software

	-Download the file felix2bmrb.tar.Z
	 from nearest BMRB mirror
	 or main BMRB site
	-Uncompress and untar the file.
	 	>uncompress felix2bmrb.tar.Z
		>tar -xvf felix2bmrb.tar
	You will find:
		README.txt	       ---> this file
		bm_bmrbshift_table.mac ---> Main macro
		bm_bmrbshift_table.mnu ---> Main menu
		bmrb.sch	       ---> Schema for the bmrb entity (asg:bmrb)
		bm_bmrbshift_prot1.mac ---> Secondary macro
		bm_bmrbshift_prot2.mac ---> Secondary macro
		bm_bmrbshift_carb.mac  ---> Secondary macro
		bm_bmrbshift_nitr.mac  ---> Secondary macro

	-Copy the .mac files in your felix/macs/ directory
	-Copy the .mnu file in your felix/mnu/ direstory
	-Copy the .sch file in the main schema directory. The main schema
	 directory is the valus of the felix symbol 'schpfx'.
	-From the 'User macro' menu, run the 'bm_bmrbshift_table.mac' macro.

Who wrote it?

Author: Emmanuel Brun
Date: May 1999
Purpose: To convert FELIX assigned chemical shift to BMRB format.

What does it do?

c**bm_bmrbshift_table.mac
;
; -This macro create a BMRB chemical shift table base on the reg:fulseq entity
;       and the residue library of the current assignment database.
; -It fill it up as much as it can using the generic chemical shift of the
;       current database.
; -Write an Ascii output file
; -Atoms names are changed from XPLOR names to BMRB nomenclature
;      using the IUPAC/IUB table as recomened by BMRB.
; -Ambiguity code of type 1 and 2 are base on multiple frequency assignment
; -Ambiguity code of type 3 are only for aromatic and are based on finding "*" 
;      in the atom name
; -Ambiguity of type 4 and 5 are not found. When detected, based on multiple
;      frequency assignment, an ambiguity code 99 is written.
;
; !!!! I strongly recommend to check ambiguity codes manually !!!!!
;
;	It needs the schema : bmrb.sch
;	         the menu   : bm_bmrbshift_table.mnu
;                + macros   :bm_bmrbshift_prot1.mac
;			     bm_bmrbshift_prot2.mac
;			     bm_bmrbshift_carb.mac
;			     bm_bmrbshift_nitr.mac
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