<xsd:complexType name="pdbx_nmr_constraint_fileType">
<xsd:annotation>
<xsd:documentation xml:lang="en">Items in the pdbx_nmr_constraint_file category record the name of the constraint file, the software used to calculate conformers with the constraint file, and the characteristics of the constraints in the constraint file.</xsd:documentation>
</xsd:annotation>
<xsd:sequence>
<xsd:element name="pdbx_nmr_constraint_file" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="constraint_number" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">Number of constraints of this type and subtype in the file. 2045</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="id" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">Local unique identifier for the listed constraint file.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="software_name" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">Name of the software application that the listed constraint file is used as input. XPLOR-NIH</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="software_ordinal" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">Pointer to attribute ordinal in category software</xsd:documentation>
</xsd:annotation>
</xsd:element>
</xsd:all>
<xsd:attribute name="constraint_filename" use="required" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">Name of the uploaded file that contains the constraint data. sns_constraints.txt</xsd:documentation>
</xsd:annotation>
</xsd:attribute>
<xsd:attribute name="constraint_subtype" use="required">
<xsd:annotation>
<xsd:documentation xml:lang="en">Specific type of constraint. NOE</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="Not applicable"/>
<xsd:enumeration value="NOE"/>
<xsd:enumeration value="NOE buildup"/>
<xsd:enumeration value="NOE not seen"/>
<xsd:enumeration value="PRE"/>
<xsd:enumeration value="PRE solvent"/>
<xsd:enumeration value="CSP"/>
<xsd:enumeration value="general distance"/>
<xsd:enumeration value="alignment tensor"/>
<xsd:enumeration value="chirality"/>
<xsd:enumeration value="dipolar recoupling"/>
<xsd:enumeration value="prochirality"/>
<xsd:enumeration value="disulfide bond"/>
<xsd:enumeration value="hydrogen bond"/>
<xsd:enumeration value="spin diffusion"/>
<xsd:enumeration value="symmetry"/>
<xsd:enumeration value="RDC"/>
<xsd:enumeration value="ROE"/>
<xsd:enumeration value="peptide"/>
<xsd:enumeration value="ring"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
<xsd:attribute name="constraint_type" use="required">
<xsd:annotation>
<xsd:documentation xml:lang="en">The general type of constraint (distance, torsion angle, RDC, etc.) distance</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="distance"/>
<xsd:enumeration value="dipolar coupling"/>
<xsd:enumeration value="protein dihedral angle"/>
<xsd:enumeration value="nucleic acid dihedral angle"/>
<xsd:enumeration value="coupling constant"/>
<xsd:enumeration value="chemical shift"/>
<xsd:enumeration value="other angle"/>
<xsd:enumeration value="chemical shift anisotropy"/>
<xsd:enumeration value="hydrogen exchange"/>
<xsd:enumeration value="line broadening"/>
<xsd:enumeration value="pseudocontact shift"/>
<xsd:enumeration value="intervector projection angle"/>
<xsd:enumeration value="protein peptide planarity"/>
<xsd:enumeration value="protein other kinds of constraints"/>
<xsd:enumeration value="nucleic acid base planarity"/>
<xsd:enumeration value="nucleic acid other kinds of constraints"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
<xsd:attribute name="entry_id" use="required" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">Pointer to '_entry.id' 2SNS</xsd:documentation>
</xsd:annotation>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType> |