Sample Components

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Sample Component Types

Type	Subtype	Comments
Bio Macromolecule	Protein
	Nucleic Acid - DNA
	Nucleic Acid - RNA
	Carbohydrate
Small molecules	Metabolite
	Natural Product
	Other organic	Organic compounds not classified elsewhere
Chemical Formula	Chemical Formula	Explicit formula-based representation of a compound.
Polymer	Polymer
Mixtures	Biological Material
	Environmental Sample
Components	Solvent System
	Buffer
	Salt
	Internal Standard
	Indirect Referencing Standard
Additives	Detergent
	Lipid
	Micelle
	Bicelle
	Nano-disk
	Stretched or Compressed Gell
	Excipient
	Polarizing Agent
	Paramagnetic compound
Other	Other	Any sample not classified in the above categories

Protein Details

Name	Description
Molecular Weight	Molecular weight of the protein
Purity (%)	Estimated percentage purity of the sample (e.g., from SDS-PAGE or gel filtration)
Uniport ID	Accession ID linking the protein to the UniProt database.
Number of subunits	How many subunits
AA Sequence	Exact sequence of construct in the NMR tube (including any uncleaved tags or additional amino acids)
Protein conformational state	Specify if the protein is globular, membrane, fibril or disordered
Monomer/Homo-Oligomer	Indicate if the protein exists as a monomer or homo-oligomer; if oligomeric, specify whether it is symmetric or asymmetric.
Modification	Users can document modifications type, location in the amino acid sequence, and an optional description. While a list of common modification types is provided, custom types may also be entered. Suggested modification types: Linkage - Disulfide Post-translation Modification Phosphorylation Acetylation Glycosylation Lipidation Nitrosylation Ubiquitination Non-standard AA Paramagnetic Tags Purification Tags N-His6 C-His6 N-Strep C-Strep N-GST C-GST N-Trx (Thioredoxin) C-Trx

Nucleic Acid (DNA, RNA) Details

Name	Description
Molecular Weight	Molecular weight of the nucleic acid
Purity (%)	Estimated percentage purity of the sample (e.g., from SDS-PAGE)
GenBank ID
NA Sequence 5’-3’	Nucleic Acid Sequence (Note: Fasta format entry)
Non-Standard	If the sequence has non-standard bases, provide a description
Covalent Linkage	If the sequence has covalent linkage, define its type and location
Modification	Users can document modifications type, location in the sequence, and an optional description. While a list of common modification types is provided, custom types may also be entered. Suggested modification types: Linkage Post-translation Modification Phosphorylation Acetylation Glycosylation Lipidation Nitrosylation Ubiquitination Non-standard NA Paramagnetic Tags Purification Tags N-His6 C-His6 N-Strep C-Strep N-GST C-GST N-Trx (Thioredoxin) C-Trx

Small molecules/Chemical Formula Details

Name	Description
Molecular Weight	Molecular weight of the chemical substance
Purity (%)	Estimated percentage purity of the sample
PUBChem ID	Identifier from the PubChem database of chemical molecules (Compound ID number)
CAS ID	Unique identification number assigned by the Chemical Abstracts Service (CAS)
Chemical Formula	Enter chemical formula
InChI	Standardized InChI identifier
Class	Class of Material: Small molecule Polycrystalline Amorphous Zeolite Single Crystal Heterostructure Glass
Class Description	Detailed description of the material class

Polymer Details

Name	Description
Tacticity	Define tacticity type: Atactic Eutactic Isotactic Syntactic Indeterminate
Branching	Linear or branched
Source	Synthetic or biological. If the polymer is biological, user has an option to enter biological source
Weight Average Molecular Weight	In kDa
Number Average Molecular Weight	In kDa
Dispersity
Specify polymer repeat sequence	User has an option to provide: Number of Subunits Degree of substitution Length of repeated sequence Sequence order Total number of repeats
Description	Additional information about the polymer