data_30453
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 30453
_Entry.Title
;
Trp-cage tr16b R16Nva : Elimination of pH Dependent Interactions
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2018-04-14
_Entry.Accession_date 2018-04-14
_Entry.Last_release_date 2018-04-26
_Entry.Original_release_date 2018-04-26
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.0.16
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype SOLUTION
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID .
_Entry.Generated_software_label .
_Entry.Generated_date .
_Entry.DOI .
_Entry.UUID .
_Entry.Related_coordinate_file_name .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_experimental_methods.ID
_Entry_experimental_methods.Method
_Entry_experimental_methods.Subtype
_Entry_experimental_methods.Entry_ID
1 'SOLUTION NMR' 'SOLUTION NMR' 30453
stop_
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.ORCID
_Entry_author.Entry_ID
1 A. Byrne A. . . . 30453
2 N. Andersen N. H. . . 30453
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'CIRCULAR PERMUTANT' . 30453
'DE NOVO PROTEIN' . 30453
MICROPROTEIN . 30453
MINIPROTEIN . 30453
TRP-CAGE . 30453
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 30453
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 110 30453
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 . . 2019-03-07 . original BMRB . 30453
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 6D37 . 30453
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 30453
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 30779444
_Citation.Full_citation .
_Citation.Title
;
Reversing the typical pH stability profile of the Trp-cage
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Biopolymers
_Citation.Journal_name_full Biopolymers
_Citation.Journal_volume .
_Citation.Journal_issue .
_Citation.Journal_ASTM .
_Citation.Journal_ISSN 1097-0282
_Citation.Journal_CSD 0353
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first e23260
_Citation.Page_last e23260
_Citation.Year 2019
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 K. Graham K. A. . . 30453 1
2 A. Byrne A. . . . 30453 1
3 R. Son R. . . . 30453 1
4 N. Andersen N. H. . . 30453 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 30453
_Assembly.ID 1
_Assembly.Name ALA-TYR-ALA-GLN-TRP-LEU-ALA-ASP-DAL-GLY-PRO-ALA-SER-DAL-NVA-PRO-PRO-PRO-SER
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 entity_1 1 $entity_1 A A yes . . . . . . 30453 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 30453
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name entity_1
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID A
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
XAYAQWLADXGPASXXPPPS
X
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer yes
_Entity.Nstd_chirality .
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 21
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method syn
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 1893.083
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . ACE . 30453 1
2 . ALA . 30453 1
3 . TYR . 30453 1
4 . ALA . 30453 1
5 . GLN . 30453 1
6 . TRP . 30453 1
7 . LEU . 30453 1
8 . ALA . 30453 1
9 . ASP . 30453 1
10 . DAL . 30453 1
11 . GLY . 30453 1
12 . PRO . 30453 1
13 . ALA . 30453 1
14 . SER . 30453 1
15 . DAL . 30453 1
16 . NVA . 30453 1
17 . PRO . 30453 1
18 . PRO . 30453 1
19 . PRO . 30453 1
20 . SER . 30453 1
21 . NH2 . 30453 1
stop_
loop_
_Entity_poly_seq.Hetero
_Entity_poly_seq.Mon_ID
_Entity_poly_seq.Num
_Entity_poly_seq.Comp_index_ID
_Entity_poly_seq.Entry_ID
_Entity_poly_seq.Entity_ID
. ACE 1 1 30453 1
. ALA 2 2 30453 1
. TYR 3 3 30453 1
. ALA 4 4 30453 1
. GLN 5 5 30453 1
. TRP 6 6 30453 1
. LEU 7 7 30453 1
. ALA 8 8 30453 1
. ASP 9 9 30453 1
. DAL 10 10 30453 1
. GLY 11 11 30453 1
. PRO 12 12 30453 1
. ALA 13 13 30453 1
. SER 14 14 30453 1
. DAL 15 15 30453 1
. NVA 16 16 30453 1
. PRO 17 17 30453 1
. PRO 18 18 30453 1
. PRO 19 19 30453 1
. SER 20 20 30453 1
. NH2 21 21 30453 1
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source
_Entity_natural_src_list.Entry_ID 30453
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30453 1
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Entity_experimental_src_list.Sf_category experimental_source
_Entity_experimental_src_list.Sf_framecode experimental_source
_Entity_experimental_src_list.Entry_ID 30453
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30453 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_ACE
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_ACE
_Chem_comp.Entry_ID 30453
_Chem_comp.ID ACE
_Chem_comp.Provenance PDB
_Chem_comp.Name 'ACETYL GROUP'
_Chem_comp.Type NON-POLYMER
_Chem_comp.BMRB_code ACE
_Chem_comp.PDB_code ACE
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2012-11-20
_Chem_comp.Modified_date 2012-11-20
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces ACU
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code ACE
_Chem_comp.Number_atoms_all 7
_Chem_comp.Number_atoms_nh 3
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C2 H4 O'
_Chem_comp.Formula_weight 44.053
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site EBI
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
CC=O SMILES CACTVS 3.341 30453 ACE
CC=O SMILES 'OpenEye OEToolkits' 1.5.0 30453 ACE
CC=O SMILES_CANONICAL CACTVS 3.341 30453 ACE
CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30453 ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 30453 ACE
InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 30453 ACE
O=CC SMILES ACDLabs 10.04 30453 ACE
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 30453 ACE
ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30453 ACE
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
C C C C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 30453 ACE
O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 30453 ACE
CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 30453 ACE
H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 30453 ACE
H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 30453 ACE
H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 30453 ACE
H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 30453 ACE
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . DOUB C O no N 1 . 30453 ACE
2 . SING C CH3 no N 2 . 30453 ACE
3 . SING C H no N 3 . 30453 ACE
4 . SING CH3 H1 no N 4 . 30453 ACE
5 . SING CH3 H2 no N 5 . 30453 ACE
6 . SING CH3 H3 no N 6 . 30453 ACE
stop_
save_
save_chem_comp_DAL
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_DAL
_Chem_comp.Entry_ID 30453
_Chem_comp.ID DAL
_Chem_comp.Provenance PDB
_Chem_comp.Name D-ALANINE
_Chem_comp.Type 'D-PEPTIDE LINKING'
_Chem_comp.BMRB_code DAL
_Chem_comp.PDB_code DAL
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2012-11-20
_Chem_comp.Modified_date 2012-11-20
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code A
_Chem_comp.Three_letter_code DAL
_Chem_comp.Number_atoms_all 13
_Chem_comp.Number_atoms_nh 6
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C3 H7 N O2'
_Chem_comp.Formula_weight 89.093
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30453 DAL
C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30453 DAL
C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30453 DAL
C[CH](N)C(O)=O SMILES CACTVS 3.341 30453 DAL
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 30453 DAL
O=C(O)C(N)C SMILES ACDLabs 10.04 30453 DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 30453 DAL
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
'(2R)-2-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30453 DAL
D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 30453 DAL
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
N N N N . N . . N 0 . . . 1 no no . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 30453 DAL
CA CA CA CA . C . . R 0 . . . 1 no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 30453 DAL
CB CB CB CB . C . . N 0 . . . 1 no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 30453 DAL
C C C C . C . . N 0 . . . 1 no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 30453 DAL
O O O O . O . . N 0 . . . 1 no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 30453 DAL
OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 30453 DAL
H H H H . H . . N 0 . . . 1 no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 30453 DAL
H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 30453 DAL
HA HA HA HA . H . . N 0 . . . 1 no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 30453 DAL
HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 30453 DAL
HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 30453 DAL
HB3 HB3 HB3 3HB . H . . N 0 . . . 1 no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 30453 DAL
HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 30453 DAL
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING N CA no N 1 . 30453 DAL
2 . SING N H no N 2 . 30453 DAL
3 . SING N H2 no N 3 . 30453 DAL
4 . SING CA CB no N 4 . 30453 DAL
5 . SING CA C no N 5 . 30453 DAL
6 . SING CA HA no N 6 . 30453 DAL
7 . SING CB HB1 no N 7 . 30453 DAL
8 . SING CB HB2 no N 8 . 30453 DAL
9 . SING CB HB3 no N 9 . 30453 DAL
10 . DOUB C O no N 10 . 30453 DAL
11 . SING C OXT no N 11 . 30453 DAL
12 . SING OXT HXT no N 12 . 30453 DAL
stop_
save_
save_chem_comp_NVA
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_NVA
_Chem_comp.Entry_ID 30453
_Chem_comp.ID NVA
_Chem_comp.Provenance PDB
_Chem_comp.Name NORVALINE
_Chem_comp.Type 'L-PEPTIDE LINKING'
_Chem_comp.BMRB_code NVA
_Chem_comp.PDB_code NVA
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2012-11-20
_Chem_comp.Modified_date 2012-11-20
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces 2PI
_Chem_comp.One_letter_code V
_Chem_comp.Three_letter_code NVA
_Chem_comp.Number_atoms_all 19
_Chem_comp.Number_atoms_nh 8
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID VAL
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C5 H11 N O2'
_Chem_comp.Formula_weight 117.146
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 1B6H
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
CCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30453 NVA
CCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30453 NVA
CCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30453 NVA
CCC[CH](N)C(O)=O SMILES CACTVS 3.341 30453 NVA
InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI InChI 1.03 30453 NVA
O=C(O)C(N)CCC SMILES ACDLabs 10.04 30453 NVA
SNDPXSYFESPGGJ-BYPYZUCNSA-N InChIKey InChI 1.03 30453 NVA
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
'(2S)-2-aminopentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30453 NVA
L-norvaline 'SYSTEMATIC NAME' ACDLabs 10.04 30453 NVA
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
N N N N . N . . N 0 . . . 1 no no . . . . 5.052 . 19.622 . 15.370 . -1.741 0.351 -0.140 1 . 30453 NVA
CA CA CA CA . C . . S 0 . . . 1 no no . . . . 3.957 . 20.256 . 16.086 . -0.286 0.521 -0.257 2 . 30453 NVA
CB CB CB CB . C . . N 0 . . . 1 no no . . . . 4.313 . 21.718 . 16.419 . 0.406 -0.225 0.884 3 . 30453 NVA
CG CG CG CG . C . . N 0 . . . 1 no no . . . . 5.354 . 21.645 . 17.583 . -0.067 0.339 2.225 4 . 30453 NVA
CD CD CD CD . C . . N 0 . . . 1 no no . . . . 5.527 . 22.988 . 18.243 . 0.626 -0.406 3.366 5 . 30453 NVA
C C C C . C . . N 0 . . . 1 no no . . . . 2.649 . 20.239 . 15.314 . 0.179 -0.035 -1.577 6 . 30453 NVA
O O O O . O . . N 0 . . . 1 no no . . . . 2.621 . 20.539 . 14.126 . -0.413 -0.955 -2.088 7 . 30453 NVA
OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 1.578 . 19.885 . 16.021 . 1.254 0.490 -2.185 8 . 30453 NVA
H H H 1HN . H . . N 0 . . . 1 no no . . . . 4.816 . 18.654 . 15.149 . -1.993 0.640 0.793 9 . 30453 NVA
H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 5.932 . 19.692 . 15.880 . -1.923 -0.639 -0.196 10 . 30453 NVA
HA HA HA HA . H . . N 0 . . . 1 no no . . . . 3.810 . 19.660 . 17.017 . -0.038 1.581 -0.201 11 . 30453 NVA
HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 4.667 . 22.303 . 15.538 . 1.485 -0.099 0.798 12 . 30453 NVA
HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 3.425 . 22.352 . 16.651 . 0.158 -1.285 0.829 13 . 30453 NVA
HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 5.086 . 20.855 . 18.323 . -1.146 0.214 2.311 14 . 30453 NVA
HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 6.328 . 21.230 . 17.235 . 0.180 1.399 2.280 15 . 30453 NVA
HD1 HD1 HD1 1HD . H . . N 0 . . . 1 no no . . . . 6.269 . 22.935 . 19.073 . 0.288 -0.004 4.321 16 . 30453 NVA
HD2 HD2 HD2 2HD . H . . N 0 . . . 1 no no . . . . 5.794 . 23.777 . 17.502 . 0.378 -1.466 3.311 17 . 30453 NVA
HD3 HD3 HD3 3HD . H . . N 0 . . . 1 no no . . . . 4.552 . 23.403 . 18.590 . 1.705 -0.281 3.280 18 . 30453 NVA
HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 0.759 . 19.874 . 15.538 . 1.553 0.133 -3.033 19 . 30453 NVA
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING N CA no N 1 . 30453 NVA
2 . SING N H no N 2 . 30453 NVA
3 . SING N H2 no N 3 . 30453 NVA
4 . SING CA CB no N 4 . 30453 NVA
5 . SING CA C no N 5 . 30453 NVA
6 . SING CA HA no N 6 . 30453 NVA
7 . SING CB CG no N 7 . 30453 NVA
8 . SING CB HB2 no N 8 . 30453 NVA
9 . SING CB HB3 no N 9 . 30453 NVA
10 . SING CG CD no N 10 . 30453 NVA
11 . SING CG HG2 no N 11 . 30453 NVA
12 . SING CG HG3 no N 12 . 30453 NVA
13 . SING CD HD1 no N 13 . 30453 NVA
14 . SING CD HD2 no N 14 . 30453 NVA
15 . SING CD HD3 no N 15 . 30453 NVA
16 . DOUB C O no N 16 . 30453 NVA
17 . SING C OXT no N 17 . 30453 NVA
18 . SING OXT HXT no N 18 . 30453 NVA
stop_
save_
save_chem_comp_NH2
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_NH2
_Chem_comp.Entry_ID 30453
_Chem_comp.ID NH2
_Chem_comp.Provenance PDB
_Chem_comp.Name 'AMINO GROUP'
_Chem_comp.Type NON-POLYMER
_Chem_comp.BMRB_code NH2
_Chem_comp.PDB_code NH2
_Chem_comp.Ambiguous_flag yes
_Chem_comp.Initial_date 2012-11-20
_Chem_comp.Modified_date 2012-11-20
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code NH2
_Chem_comp.Number_atoms_all 3
_Chem_comp.Number_atoms_nh 1
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1/H3N/h1H3
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'H2 N'
_Chem_comp.Formula_weight 16.023
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits'
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 2FLY
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
InChI=1/H3N/h1H3 InChI InChI 1.02b 30453 NH2
N SMILES ACDLabs 10.04 30453 NH2
QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30453 NH2
[NH2] SMILES CACTVS 3.341 30453 NH2
[NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30453 NH2
[NH2] SMILES_CANONICAL CACTVS 3.341 30453 NH2
[NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30453 NH2
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 30453 NH2
l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30453 NH2
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30453 NH2
HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30453 NH2
HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30453 NH2
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING N HN1 no N 1 . 30453 NH2
2 . SING N HN2 no N 2 . 30453 NH2
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 30453
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '1 mM peptide, 90% H2O/10% D2O'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '90% H2O/10% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 peptide 'natural abundance' . . 1 $entity_1 . . 1 . . mM 0.1 . . . 30453 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID 30453
_Sample_condition_list.ID 1
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
'ionic strength' 0.019 0.001 M 30453 1
pH 2.5 .05 pH 30453 1
pressure 1 0.1 atm 30453 1
temperature 280 1 K 30453 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 30453
_Software.ID 1
_Software.Type .
_Software.Name CNS
_Software.Version 1.2
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Brunger A. T. et.al.' . . 30453 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure calculation' 30453 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 30453
_Software.ID 2
_Software.Type .
_Software.Name SPARKY
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Goddard & Kneller' . . 30453 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'chemical shift calculation' 30453 2
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_1
_NMR_spectrometer.Entry_ID 30453
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 750
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 30453
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 NMR_spectrometer_1 Bruker Avance . 750 . . . 30453 1
stop_
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID 30453
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30453 1
2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30453 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_1
_Chem_shift_reference.Entry_ID 30453
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30453 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID 30453
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-1H NOESY' . . . 30453 1
2 '2D 1H-1H TOCSY' . . . 30453 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 2 2 ALA H H 1 8.683 0.02 . 1 . . . . A 2 ALA H . 30453 1
2 . 1 1 2 2 ALA HA H 1 4.194 0.01 . 1 . . . . A 2 ALA HA . 30453 1
3 . 1 1 2 2 ALA HB1 H 1 1.480 0.01 . 1 . . . . A 2 ALA HB1 . 30453 1
4 . 1 1 2 2 ALA HB2 H 1 1.480 0.01 . 1 . . . . A 2 ALA HB2 . 30453 1
5 . 1 1 2 2 ALA HB3 H 1 1.480 0.01 . 1 . . . . A 2 ALA HB3 . 30453 1
6 . 1 1 3 3 TYR H H 1 9.111 0.02 . 1 . . . . A 3 TYR H . 30453 1
7 . 1 1 3 3 TYR HA H 1 4.062 0.01 . 1 . . . . A 3 TYR HA . 30453 1
8 . 1 1 3 3 TYR HB2 H 1 3.096 0.01 . . . . . . A 3 TYR HB2 . 30453 1
9 . 1 1 3 3 TYR HB3 H 1 3.096 0.01 . . . . . . A 3 TYR HB3 . 30453 1
10 . 1 1 3 3 TYR HD1 H 1 7.086 0.01 . . . . . . A 3 TYR HD1 . 30453 1
11 . 1 1 3 3 TYR HD2 H 1 7.086 0.01 . . . . . . A 3 TYR HD2 . 30453 1
12 . 1 1 3 3 TYR HE1 H 1 6.817 0.01 . . . . . . A 3 TYR HE1 . 30453 1
13 . 1 1 3 3 TYR HE2 H 1 6.817 0.01 . . . . . . A 3 TYR HE2 . 30453 1
14 . 1 1 4 4 ALA H H 1 8.546 0.02 . 1 . . . . A 4 ALA H . 30453 1
15 . 1 1 4 4 ALA HA H 1 4.124 0.01 . 1 . . . . A 4 ALA HA . 30453 1
16 . 1 1 4 4 ALA HB1 H 1 1.539 0.01 . 1 . . . . A 4 ALA HB1 . 30453 1
17 . 1 1 4 4 ALA HB2 H 1 1.539 0.01 . 1 . . . . A 4 ALA HB2 . 30453 1
18 . 1 1 4 4 ALA HB3 H 1 1.539 0.01 . 1 . . . . A 4 ALA HB3 . 30453 1
19 . 1 1 5 5 GLN H H 1 8.101 0.02 . 1 . . . . A 5 GLN H . 30453 1
20 . 1 1 5 5 GLN HA H 1 4.090 0.01 . 1 . . . . A 5 GLN HA . 30453 1
21 . 1 1 5 5 GLN HB2 H 1 2.167 0.01 . . . . . . A 5 GLN HB2 . 30453 1
22 . 1 1 5 5 GLN HB3 H 1 2.167 0.01 . . . . . . A 5 GLN HB3 . 30453 1
23 . 1 1 5 5 GLN HG2 H 1 2.389 0.01 . . . . . . A 5 GLN HG2 . 30453 1
24 . 1 1 5 5 GLN HG3 H 1 2.389 0.01 . . . . . . A 5 GLN HG3 . 30453 1
25 . 1 1 5 5 GLN HE21 H 1 7.112 0.01 . . . . . . A 5 GLN HE21 . 30453 1
26 . 1 1 5 5 GLN HE22 H 1 7.455 0.01 . . . . . . A 5 GLN HE22 . 30453 1
27 . 1 1 6 6 TRP H H 1 8.126 0.02 . 1 . . . . A 6 TRP H . 30453 1
28 . 1 1 6 6 TRP HA H 1 4.228 0.01 . 1 . . . . A 6 TRP HA . 30453 1
29 . 1 1 6 6 TRP HB2 H 1 3.163 0.01 . . . . . . A 6 TRP HB2 . 30453 1
30 . 1 1 6 6 TRP HB3 H 1 3.544 0.01 . . . . . . A 6 TRP HB3 . 30453 1
31 . 1 1 6 6 TRP HD1 H 1 7.096 0.01 . 1 . . . . A 6 TRP HD1 . 30453 1
32 . 1 1 6 6 TRP HE1 H 1 9.593 0.01 . 1 . . . . A 6 TRP HE1 . 30453 1
33 . 1 1 6 6 TRP HE3 H 1 6.952 0.01 . 1 . . . . A 6 TRP HE3 . 30453 1
34 . 1 1 6 6 TRP HZ2 H 1 7.197 0.01 . 1 . . . . A 6 TRP HZ2 . 30453 1
35 . 1 1 6 6 TRP HZ3 H 1 7.095 0.01 . 1 . . . . A 6 TRP HZ3 . 30453 1
36 . 1 1 6 6 TRP HH2 H 1 7.217 0.01 . 1 . . . . A 6 TRP HH2 . 30453 1
37 . 1 1 7 7 LEU H H 1 8.582 0.02 . 1 . . . . A 7 LEU H . 30453 1
38 . 1 1 7 7 LEU HA H 1 3.315 0.01 . 1 . . . . A 7 LEU HA . 30453 1
39 . 1 1 7 7 LEU HB2 H 1 1.814 0.01 . . . . . . A 7 LEU HB2 . 30453 1
40 . 1 1 7 7 LEU HB3 H 1 1.438 0.01 . . . . . . A 7 LEU HB3 . 30453 1
41 . 1 1 7 7 LEU HG H 1 1.603 0.01 . 1 . . . . A 7 LEU HG . 30453 1
42 . 1 1 7 7 LEU HD11 H 1 0.980 0.01 . . . . . . A 7 LEU HD11 . 30453 1
43 . 1 1 7 7 LEU HD12 H 1 0.980 0.01 . . . . . . A 7 LEU HD12 . 30453 1
44 . 1 1 7 7 LEU HD13 H 1 0.980 0.01 . . . . . . A 7 LEU HD13 . 30453 1
45 . 1 1 7 7 LEU HD21 H 1 0.901 0.01 . . . . . . A 7 LEU HD21 . 30453 1
46 . 1 1 7 7 LEU HD22 H 1 0.901 0.01 . . . . . . A 7 LEU HD22 . 30453 1
47 . 1 1 7 7 LEU HD23 H 1 0.901 0.01 . . . . . . A 7 LEU HD23 . 30453 1
48 . 1 1 8 8 ALA H H 1 8.189 0.02 . 1 . . . . A 8 ALA H . 30453 1
49 . 1 1 8 8 ALA HA H 1 4.070 0.01 . 1 . . . . A 8 ALA HA . 30453 1
50 . 1 1 8 8 ALA HB1 H 1 1.482 0.01 . 1 . . . . A 8 ALA HB1 . 30453 1
51 . 1 1 8 8 ALA HB2 H 1 1.482 0.01 . 1 . . . . A 8 ALA HB2 . 30453 1
52 . 1 1 8 8 ALA HB3 H 1 1.482 0.01 . 1 . . . . A 8 ALA HB3 . 30453 1
53 . 1 1 9 9 ASP H H 1 7.791 0.02 . 1 . . . . A 9 ASP H . 30453 1
54 . 1 1 9 9 ASP HA H 1 4.629 0.01 . 1 . . . . A 9 ASP HA . 30453 1
55 . 1 1 9 9 ASP HB2 H 1 2.986 0.01 . . . . . . A 9 ASP HB2 . 30453 1
56 . 1 1 9 9 ASP HB3 H 1 3.081 0.01 . . . . . . A 9 ASP HB3 . 30453 1
57 . 1 1 10 10 DAL H H 1 7.413 0.02 . 1 . . . . A 10 DAL H . 30453 1
58 . 1 1 10 10 DAL HA H 1 4.374 0.01 . 1 . . . . A 10 DAL HA . 30453 1
59 . 1 1 10 10 DAL HB1 H 1 1.268 0.01 . 1 . . . . A 10 DAL HB1 . 30453 1
60 . 1 1 10 10 DAL HB2 H 1 1.268 0.01 . 1 . . . . A 10 DAL HB2 . 30453 1
61 . 1 1 10 10 DAL HB3 H 1 1.268 0.01 . 1 . . . . A 10 DAL HB3 . 30453 1
62 . 1 1 11 11 GLY H H 1 8.311 0.02 . 1 . . . . A 11 GLY H . 30453 1
63 . 1 1 11 11 GLY HA2 H 1 0.752 0.01 . . . . . . A 11 GLY HA2 . 30453 1
64 . 1 1 11 11 GLY HA3 H 1 3.070 0.01 . . . . . . A 11 GLY HA3 . 30453 1
65 . 1 1 12 12 PRO HA H 1 4.617 0.01 . 1 . . . . A 12 PRO HA . 30453 1
66 . 1 1 12 12 PRO HB2 H 1 2.040 0.01 . . . . . . A 12 PRO HB2 . 30453 1
67 . 1 1 12 12 PRO HB3 H 1 2.541 0.01 . . . . . . A 12 PRO HB3 . 30453 1
68 . 1 1 12 12 PRO HG2 H 1 2.196 0.01 . . . . . . A 12 PRO HG2 . 30453 1
69 . 1 1 12 12 PRO HG3 H 1 2.189 0.01 . . . . . . A 12 PRO HG3 . 30453 1
70 . 1 1 12 12 PRO HD2 H 1 3.748 0.01 . . . . . . A 12 PRO HD2 . 30453 1
71 . 1 1 12 12 PRO HD3 H 1 3.452 0.01 . . . . . . A 12 PRO HD3 . 30453 1
72 . 1 1 13 13 ALA H H 1 7.350 0.02 . 1 . . . . A 13 ALA H . 30453 1
73 . 1 1 13 13 ALA HA H 1 4.228 0.01 . 1 . . . . A 13 ALA HA . 30453 1
74 . 1 1 13 13 ALA HB1 H 1 1.415 0.01 . 1 . . . . A 13 ALA HB1 . 30453 1
75 . 1 1 13 13 ALA HB2 H 1 1.415 0.01 . 1 . . . . A 13 ALA HB2 . 30453 1
76 . 1 1 13 13 ALA HB3 H 1 1.415 0.01 . 1 . . . . A 13 ALA HB3 . 30453 1
77 . 1 1 14 14 SER H H 1 8.092 0.02 . 1 . . . . A 14 SER H . 30453 1
78 . 1 1 14 14 SER HA H 1 4.165 0.01 . 1 . . . . A 14 SER HA . 30453 1
79 . 1 1 14 14 SER HB2 H 1 3.907 0.01 . . . . . . A 14 SER HB2 . 30453 1
80 . 1 1 14 14 SER HB3 H 1 3.569 0.01 . . . . . . A 14 SER HB3 . 30453 1
81 . 1 1 15 15 DAL H H 1 7.334 0.01 . 1 . . . . A 15 DAL H . 30453 1
82 . 1 1 15 15 DAL HA H 1 4.428 0.01 . 1 . . . . A 15 DAL HA . 30453 1
83 . 1 1 15 15 DAL HB1 H 1 1.502 0.01 . 1 . . . . A 15 DAL HB1 . 30453 1
84 . 1 1 15 15 DAL HB2 H 1 1.502 0.01 . 1 . . . . A 15 DAL HB2 . 30453 1
85 . 1 1 15 15 DAL HB3 H 1 1.502 0.01 . 1 . . . . A 15 DAL HB3 . 30453 1
86 . 1 1 17 17 PRO HA H 1 4.587 0.01 . 1 . . . . A 17 PRO HA . 30453 1
87 . 1 1 17 17 PRO HB2 H 1 1.748 0.01 . . . . . . A 17 PRO HB2 . 30453 1
88 . 1 1 17 17 PRO HB3 H 1 2.131 0.01 . . . . . . A 17 PRO HB3 . 30453 1
89 . 1 1 17 17 PRO HG2 H 1 1.992 0.01 . . . . . . A 17 PRO HG2 . 30453 1
90 . 1 1 17 17 PRO HG3 H 1 1.992 0.01 . . . . . . A 17 PRO HG3 . 30453 1
91 . 1 1 17 17 PRO HD2 H 1 3.692 0.01 . . . . . . A 17 PRO HD2 . 30453 1
92 . 1 1 17 17 PRO HD3 H 1 3.846 0.01 . . . . . . A 17 PRO HD3 . 30453 1
93 . 1 1 18 18 PRO HA H 1 2.559 0.01 . 1 . . . . A 18 PRO HA . 30453 1
94 . 1 1 18 18 PRO HB2 H 1 1.316 0.01 . . . . . . A 18 PRO HB2 . 30453 1
95 . 1 1 18 18 PRO HB3 H 1 0.444 0.01 . . . . . . A 18 PRO HB3 . 30453 1
96 . 1 1 18 18 PRO HG2 H 1 1.683 0.01 . . . . . . A 18 PRO HG2 . 30453 1
97 . 1 1 18 18 PRO HG3 H 1 1.733 0.01 . . . . . . A 18 PRO HG3 . 30453 1
98 . 1 1 18 18 PRO HD2 H 1 3.479 0.01 . . . . . . A 18 PRO HD2 . 30453 1
99 . 1 1 18 18 PRO HD3 H 1 3.479 0.01 . . . . . . A 18 PRO HD3 . 30453 1
100 . 1 1 19 19 PRO HA H 1 4.352 0.01 . 1 . . . . A 19 PRO HA . 30453 1
101 . 1 1 19 19 PRO HB2 H 1 2.249 0.01 . . . . . . A 19 PRO HB2 . 30453 1
102 . 1 1 19 19 PRO HB3 H 1 2.249 0.01 . . . . . . A 19 PRO HB3 . 30453 1
103 . 1 1 19 19 PRO HG2 H 1 1.839 0.01 . . . . . . A 19 PRO HG2 . 30453 1
104 . 1 1 19 19 PRO HG3 H 1 1.839 0.01 . . . . . . A 19 PRO HG3 . 30453 1
105 . 1 1 19 19 PRO HD2 H 1 2.915 0.01 . . . . . . A 19 PRO HD2 . 30453 1
106 . 1 1 19 19 PRO HD3 H 1 3.171 0.01 . . . . . . A 19 PRO HD3 . 30453 1
107 . 1 1 20 20 SER HA H 1 4.287 0.01 . 1 . . . . A 20 SER HA . 30453 1
108 . 1 1 20 20 SER HB2 H 1 3.820 0.01 . . . . . . A 20 SER HB2 . 30453 1
109 . 1 1 20 20 SER HB3 H 1 3.820 0.01 . . . . . . A 20 SER HB3 . 30453 1
110 . 1 1 21 21 NH2 HN1 H 1 8.381 0.02 . 1 . . . . A 21 NH2 HN2 . 30453 1
stop_
save_