In the coordinate portion of entries that were determined by NMR, the depositors often use the occupancy and B value fields to store other information. This can be confusing if one runs a program that assumes that the B value field actually contains a B value. It would be most helpful if someone in the NMR community would work with the mmCIF committee to define some mmCIF tokens to store these quantities. I realize that the NMR community is working separately on defining a schema for their data but the PDB is facing the reality of having to be able to convert all coordinate entries (x-ray and NMR alike) to mmCIF. The provision of additional tokens that fit into the _atom_site category seems to be the most appropriate way to handle this conversion. People interested in structures will want to have all coordinate entries in one schema so that they will need only one program to input the coordinates. A typical example is in entry 1ATX but I am sure that other variations will be found in examining other PDB NMR entries. A brief search found 104 currently available NMR entries that contain the word 'column' in a remark record; I looked at a few of these and they are all entries where the occupancy or B value field was used for something else. REMARK 9 THE AVERAGE OF THE RMS DEVIATION VALUES IN A PAIRWISE 1ATX 108 REMARK 9 COMPARISON OF THE 8 NMR STRUCTURES AS DESCRIBED IN THE 1ATX 109 REMARK 9 PAPER CITED ON THE *JRNL* RECORDS ABOVE IS 1.4 ANGSTROMS 1ATX 110 REMARK 9 FOR THE BACKBONE ATOMS OF RESIDUES 1-7 AND 19-46, AND 1.5 1ATX 111 REMARK 9 ANGSTROMS IF THE HEAVY ATOMS OF 20 INTERIOR SIDECHAINS ARE 1ATX 112 REMARK 9 ADDED. THE CONFORMATION OF THE FRAGMENT CONSISTING OF 1ATX 113 REMARK 9 RESIDUES 8-18 IS NOT WELL DETERMINED; THESE RESIDUES 1ATX 114 REMARK 9 PROBABLY FORM A LOOP WITH INCREASED MOBILITY. (THE AVERAGE 1ATX 115 REMARK 9 STRUCTURAL CHANGE DURING THE RESTRAINED "AMBER" REFINEMENT 1ATX 116 REMARK 9 CORRESPONDS TO A RMS DEVIATION OF 0.4 ANGSTROMS.) IN THIS 1ATX 117 REMARK 9 ENTRY AN OCCUPANCY (COLUMNS 55 TO 60) OF 1.00 IDENTIFIES 1ATX 118 REMARK 9 THE AMINO ACID RESIDUES THAT WERE USED IN THE CALCULATION 1ATX 119 REMARK 9 OF THE GLOBAL RMS DEVIATIONS. FOR ALL OTHER RESIDUES THE 1ATX 120 REMARK 9 VALUE IS 0.00. 1ATX 121 REMARK 10 1ATX 122 REMARK 10 AVERAGES OF THE ROOT-MEAN-SQUARE DEVIATIONS IN ANGSTROMS OF 1ATX 123 REMARK 10 THE INDIVIDUAL ATOMS OF EACH STRUCTURE RELATIVE TO THE 1ATX 124 REMARK 10 SEVEN OTHER STRUCTURES ARE LISTED IN THE TEMPERATURE FACTOR 1ATX 125 REMARK 10 FIELD (COLUMNS 61 TO 66) OF THE ATOM RECORDS. THEY WERE 1ATX 126 REMARK 10 OBTAINED AFTER THE BACKBONE OF RESIDUES 1-7 AND 19-46 OF 1ATX 127 REMARK 10 THE SEVEN STRUCTURES HAD BEEN OPTIMALLY FIT TO THE 1ATX 128 REMARK 10 STRUCTURE FOR WHICH THE ATOMIC DEVIATION IS GIVEN. 1ATX 129 Frances C. Bernstein