data_5136
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 5136
_Entry.Title
;
Solution structure of lactam analogue (EDap (Ace)IWGESGKLI(DAB)TTA) of HIV gp41
600-612 loop
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2001-09-06
_Entry.Accession_date 2001-09-06
_Entry.Last_release_date 2015-04-16
_Entry.Original_release_date 2015-04-16
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.77
_Entry.Original_NMR_STAR_version 3.1.1.77
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
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.Entry_ID
1 Angelique 'Phan Chan Du' . . . 5136
2 David Limal . . . 5136
3 Vincent Semetey . . . 5136
4 Hayet Dali . . . 5136
5 Michel Jolivet . . . 5136
6 Claude Desgranges . . . 5136
7 'Manh Thong' Cung . . . 5136
8 'Jean Paul' Briand . . . 5136
9 'Marie Christine' Petit . . . 5136
10 Sylviane Muller . . . 5136
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 5136
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 86 5136
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
3 . . 2008-07-16 2001-09-06 update BMRB 'Updating non-standard residue' 5136
2 . . 2008-03-24 2001-09-06 update BMRB . 5136
1 . . 2003-01-28 2001-09-06 original author . 5136
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 5108 'DapE (Ace)IWG(Dap)SGKLIETTA analogue of HIV GP41' 5136
BMRB 5109 'DabD (Ace)IWG(DAB)SGKLIDTTA analogue of HIV GP41' 5136
BMRB 5110 'HCYS (ACE)IWG(BCX)SGKLICTTA analogue of HIV GP41' 5136
BMRB 5111 'HSER (ACE)IWGC(BSE)GKLICTTA analogue of HIV GP41' 5136
BMRB 5137 'DapD (Ace)IWG(DAP)SGKLIDTTA analogue of HIV GP41' 5136
BMRB 5138 'EDap (Ace)IWGESGKLI(DNP)TTA analogue of HIV GP41' 5136
BMRB 5139 'DapD (Ace)IWGDSGKLI(DNP)TTA analogue of HIV GP41' 5136
BMRB 5140 'DDab (Ace)IWGDSGKLI(Dab)TTA analogue of HIV GP41' 5136
PDB 1JDK 'BMRB Entry Tracking System' 5136
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 5136
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code 22269625
_Citation.DOI .
_Citation.PubMed_ID 12381305
_Citation.Full_citation .
_Citation.Title
;
Structural and Immunological Characterization of Heteroclitic Peptide Analogues
Corresponding to the 600-612 Region of the HIV Envelope gp41 Glycoprotein
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Mol. Biol.'
_Citation.Journal_name_full .
_Citation.Journal_volume 323
_Citation.Journal_issue 3
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD .
_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 503
_Citation.Page_last 521
_Citation.Year 2002
_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.Entry_ID
_Citation_author.Citation_ID
1 Angelique Du . P.C. . 5136 1
2 David Limal . . . 5136 1
3 Vincent Semetey . . . 5136 1
4 Hayet Dali . . . 5136 1
5 Michel Jolivet . . . 5136 1
6 Claude Desgranges . . . 5136 1
7 Manh Cung . T. . 5136 1
8 Jean Briand . P. . 5136 1
9 Marie Petit . C. . 5136 1
10 Sylviane Muller . . . 5136 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
HIV 5136 1
'cyclic peptide' 5136 1
gp41 5136 1
'lactam bond' 5136 1
peptidomimetics 5136 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_EDap
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_EDap
_Assembly.Entry_ID 5136
_Assembly.ID 1
_Assembly.Name 'EDap (Ace)IWGESGKLI(DAB)TTA analogue of HIV GP41'
_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 'not present'
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Assembly_type.Type
_Assembly_type.Entry_ID
_Assembly_type.Assembly_ID
monomer 5136 1
stop_
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 'EDap (Ace)IWGESGKLI(DAB)TTA analogue of HIV GP41' 1 $EDap . . . native . . . . . 5136 1
stop_
loop_
_Assembly_db_link.Author_supplied
_Assembly_db_link.Database_code
_Assembly_db_link.Accession_code
_Assembly_db_link.Entry_mol_code
_Assembly_db_link.Entry_mol_name
_Assembly_db_link.Entry_experimental_method
_Assembly_db_link.Entry_structure_resolution
_Assembly_db_link.Entry_relation_type
_Assembly_db_link.Entry_details
_Assembly_db_link.Entry_ID
_Assembly_db_link.Assembly_ID
yes PDB 1JDK . . . . . . 5136 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
EDap abbreviation 5136 1
'EDap (Ace)IWGESGKLI(DAB)TTA analogue of HIV GP41' system 5136 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_EDap
_Entity.Sf_category entity
_Entity.Sf_framecode EDap
_Entity.Entry_ID 5136
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'EDap (Ace)IWGESGKLI(DAB)TTA analogue of HIV GP41'
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
XIWGESGKLIXTTA
;
_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 .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 14
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date 2005-11-24
_Entity.DB_query_revised_last_date 2003-02-02
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
EDap abbreviation 5136 1
'EDap (Ace)IWGESGKLI(DAB)TTA analogue of HIV GP41' common 5136 1
stop_
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 2 ACE . 5136 1
2 2 ILE . 5136 1
3 3 TRP . 5136 1
4 4 GLY . 5136 1
5 5 GLU . 5136 1
6 6 SER . 5136 1
7 7 GLY . 5136 1
8 8 LYS . 5136 1
9 9 LEU . 5136 1
10 10 ILE . 5136 1
11 11 DAB . 5136 1
12 12 THR . 5136 1
13 13 THR . 5136 1
14 14 ALA . 5136 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 5136 1
. ILE 2 2 5136 1
. TRP 3 3 5136 1
. GLY 4 4 5136 1
. GLU 5 5 5136 1
. SER 6 6 5136 1
. GLY 7 7 5136 1
. LYS 8 8 5136 1
. LEU 9 9 5136 1
. ILE 10 10 5136 1
. DAB 11 11 5136 1
. THR 12 12 5136 1
. THR 13 13 5136 1
. ALA 14 14 5136 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 5136
_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 $EDap . 12721 virus . 'Lentivirus human immunodeficiency virus' HIV . . Virus . Lentivirus 'human immunodeficiency virus' . . . . . . . . . . . . . 5136 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 5136
_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 $EDap . 'chemical synthesis' . . . . . . . . . . . . . . . . 5136 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 5136
_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.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 5136 ACE
CC=O SMILES 'OpenEye OEToolkits' 1.5.0 5136 ACE
CC=O SMILES_CANONICAL CACTVS 3.341 5136 ACE
CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5136 ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 5136 ACE
InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 5136 ACE
O=CC SMILES ACDLabs 10.04 5136 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 5136 ACE
ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5136 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 . 5136 ACE
O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 5136 ACE
CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 5136 ACE
H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 5136 ACE
H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 5136 ACE
H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 5136 ACE
H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 5136 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 . 5136 ACE
2 . SING C CH3 no N 2 . 5136 ACE
3 . SING C H no N 3 . 5136 ACE
4 . SING CH3 H1 no N 4 . 5136 ACE
5 . SING CH3 H2 no N 5 . 5136 ACE
6 . SING CH3 H3 no N 6 . 5136 ACE
stop_
save_
save_chem_comp_DAB
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_DAB
_Chem_comp.Entry_ID 5136
_Chem_comp.ID DAB
_Chem_comp.Provenance PDB
_Chem_comp.Name '2,4-DIAMINOBUTYRIC ACID'
_Chem_comp.Type 'L-peptide linking'
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code DAB
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2011-06-04
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code A
_Chem_comp.Three_letter_code DAB
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_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 ALA
_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 'C4 H10 N2 O2'
_Chem_comp.Formula_weight 118.134
_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 1B4H
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Thu Jul 21 09:57:51 2011
;
_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
C(CN)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 5136 DAB
C(CN)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5136 DAB
InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 InChI InChI 1.03 5136 DAB
NCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 5136 DAB
NCC[CH](N)C(O)=O SMILES CACTVS 3.341 5136 DAB
O=C(O)C(N)CCN SMILES ACDLabs 10.04 5136 DAB
OGNSCSPNOLGXSM-VKHMYHEASA-N InChIKey InChI 1.03 5136 DAB
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)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 5136 DAB
'(2S)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5136 DAB
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 0 . . . . no no . . . . 5.023 . 19.617 . 15.440 . -1.730 0.370 -0.144 1 . 5136 DAB
CA . CA . . C . . S 0 . . . . no no . . . . 3.913 . 20.238 . 16.167 . -0.275 0.523 -0.275 2 . 5136 DAB
C . C . . C . . N 0 . . . . no no . . . . 2.618 . 20.237 . 15.378 . 0.171 -0.036 -1.601 3 . 5136 DAB
O . O . . O . . N 0 . . . . no no . . . . 2.614 . 20.486 . 14.180 . -0.437 -0.949 -2.107 4 . 5136 DAB
CB . CB . . C . . N 0 . . . . no no . . . . 4.246 . 21.725 . 16.419 . 0.421 -0.231 0.857 5 . 5136 DAB
CG . CG . . C . . N 0 . . . . no no . . . . 5.328 . 21.739 . 17.514 . -0.032 0.337 2.203 6 . 5136 DAB
ND . ND . . N . . N 0 . . . . no no . . . . 4.895 . 21.609 . 18.856 . 0.636 -0.388 3.292 7 . 5136 DAB
OXT . OXT . . O . . N 0 . . . . no yes . . . . 1.527 . 19.883 . 16.072 . 1.245 0.479 -2.220 8 . 5136 DAB
H . H . . H . . N 0 . . . . no no . . . . 5.894 . 19.617 . 15.970 . -1.969 0.660 0.791 9 . 5136 DAB
H2 . H2 . . H . . N 0 . . . . no yes . . . . 5.151 . 20.054 . 14.527 . -1.923 -0.618 -0.200 10 . 5136 DAB
HA . HA . . H . . N 0 . . . . no no . . . . 3.782 . 19.647 . 17.103 . -0.015 1.581 -0.221 11 . 5136 DAB
HB2 . HB2 . . H . . N 0 . . . . no no . . . . 4.540 . 22.277 . 15.496 . 1.500 -0.117 0.760 12 . 5136 DAB
HB3 . HB3 . . H . . N 0 . . . . no no . . . . 3.353 . 22.344 . 16.668 . 0.161 -1.288 0.803 13 . 5136 DAB
HG2 . HG2 . . H . . N 0 . . . . no no . . . . 6.088 . 20.954 . 17.292 . -1.112 0.223 2.301 14 . 5136 DAB
HG3 . HG3 . . H . . N 0 . . . . no no . . . . 5.945 . 22.661 . 17.412 . 0.227 1.394 2.257 15 . 5136 DAB
HD1 . HD1 . . H . . N 0 . . . . no no . . . . 5.611 . 21.618 . 19.581 . 0.309 0.018 4.155 16 . 5136 DAB
HD2 . HD2 . . H . . N 0 . . . . no no . . . . 4.329 . 20.765 . 18.949 . 0.288 -1.334 3.266 17 . 5136 DAB
HXT . HXT . . H . . N 0 . . . . no yes . . . . 0.715 . 19.882 . 15.577 . 1.531 0.120 -3.071 18 . 5136 DAB
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 . 5136 DAB
2 . SING N H no N 2 . 5136 DAB
3 . SING N H2 no N 3 . 5136 DAB
4 . SING CA C no N 4 . 5136 DAB
5 . SING CA CB no N 5 . 5136 DAB
6 . SING CA HA no N 6 . 5136 DAB
7 . DOUB C O no N 7 . 5136 DAB
8 . SING C OXT no N 8 . 5136 DAB
9 . SING CB CG no N 9 . 5136 DAB
10 . SING CB HB2 no N 10 . 5136 DAB
11 . SING CB HB3 no N 11 . 5136 DAB
12 . SING CG ND no N 12 . 5136 DAB
13 . SING CG HG2 no N 13 . 5136 DAB
14 . SING CG HG3 no N 14 . 5136 DAB
15 . SING ND HD1 no N 15 . 5136 DAB
16 . SING ND HD2 no N 16 . 5136 DAB
17 . SING OXT HXT no N 17 . 5136 DAB
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 5136
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_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 'EDap (Ace)IWGESGKLI(DAB)TTA analogue of HIV GP41' . . . 1 $EDap . . 3 . . mM . . . . 5136 1
2 DMSO [U-2H] . . . . . . 100 . . % . . . . 5136 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_cond_1
_Sample_condition_list.Entry_ID 5136
_Sample_condition_list.ID 1
_Sample_condition_list.Details 'The sample was dissolved in DMSO, no pH value is normaly applicable.'
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
pressure 1 . atm 5136 1
temperature 298 . K 5136 1
stop_
save_
############################
# Computer software used #
############################
save_XWINNMR
_Software.Sf_category software
_Software.Sf_framecode XWINNMR
_Software.Entry_ID 5136
_Software.ID 1
_Software.Name xwinnmr
_Software.Version 2.6
_Software.Details 'Bruker GMBH'
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection 5136 1
processing 5136 1
stop_
save_
save_XEASY
_Software.Sf_category software
_Software.Sf_framecode XEASY
_Software.Entry_ID 5136
_Software.ID 2
_Software.Name XEASY
_Software.Version 1.2
_Software.Details
;
Bartels C., Xia T., Billeter M., Guentert P. and Wuethrich K. (1995)
J. Biomol. NMR, 5, 1-10.
;
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 5136 2
stop_
save_
save_DYANA
_Software.Sf_category software
_Software.Sf_framecode DYANA
_Software.Entry_ID 5136
_Software.ID 3
_Software.Name DYANA
_Software.Version 1.5
_Software.Details
;
Guentert P., Mumethaler C.and Wuethrich K. (1997)
J. Mol. Biol., 273, 283-298.
;
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 5136 3
stop_
save_
save_DISCOVER
_Software.Sf_category software
_Software.Sf_framecode DISCOVER
_Software.Entry_ID 5136
_Software.ID 4
_Software.Name DISCOVER
_Software.Version 3
_Software.Details 'Molecular Simulation Inc., San Diego'
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 5136 4
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer
_NMR_spectrometer.Entry_ID 5136
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model AVANCE
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 5136
_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 Bruker AVANCE . 600 . . . 5136 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 5136
_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 TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5136 1
2 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5136 1
3 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5136 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference
_Chem_shift_reference.Entry_ID 5136
_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.Indirect_shift_ratio_cit_ID
_Chem_shift_ref.Indirect_shift_ratio_cit_label
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Correction_val_cit_ID
_Chem_shift_ref.Correction_val_cit_label
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 TMS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 internal cylindrical parallel . . . . . . 5136 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_chemical_shift_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1
_Assigned_chem_shift_list.Entry_ID 5136
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_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 TOCSY 1 $sample_1 . 5136 1
2 DQF-COSY 1 $sample_1 . 5136 1
3 '2D NOESY' 1 $sample_1 . 5136 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.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 ILE H H 1 7.89 . . 1 . . . . . . . . 5136 1
2 . 1 1 2 2 ILE HA H 1 4.11 . . 1 . . . . . . . . 5136 1
3 . 1 1 2 2 ILE HB H 1 1.64 . . 1 . . . . . . . . 5136 1
4 . 1 1 2 2 ILE HG12 H 1 1.32 . . 2 . . . . . . . . 5136 1
5 . 1 1 2 2 ILE HG13 H 1 1.32 . . 2 . . . . . . . . 5136 1
6 . 1 1 2 2 ILE HG21 H 1 1.00 . . 1 . . . . . . . . 5136 1
7 . 1 1 2 2 ILE HG22 H 1 1.00 . . 1 . . . . . . . . 5136 1
8 . 1 1 2 2 ILE HG23 H 1 1.00 . . 1 . . . . . . . . 5136 1
9 . 1 1 2 2 ILE HD11 H 1 0.72 . . 1 . . . . . . . . 5136 1
10 . 1 1 2 2 ILE HD12 H 1 0.72 . . 1 . . . . . . . . 5136 1
11 . 1 1 2 2 ILE HD13 H 1 0.72 . . 1 . . . . . . . . 5136 1
12 . 1 1 3 3 TRP H H 1 8.09 . . 1 . . . . . . . . 5136 1
13 . 1 1 3 3 TRP HA H 1 4.50 . . 1 . . . . . . . . 5136 1
14 . 1 1 3 3 TRP HB2 H 1 2.98 . . 2 . . . . . . . . 5136 1
15 . 1 1 3 3 TRP HB3 H 1 3.13 . . 2 . . . . . . . . 5136 1
16 . 1 1 3 3 TRP HD1 H 1 7.14 . . 1 . . . . . . . . 5136 1
17 . 1 1 3 3 TRP HE3 H 1 7.54 . . 3 . . . . . . . . 5136 1
18 . 1 1 3 3 TRP HZ2 H 1 6.95 . . 3 . . . . . . . . 5136 1
19 . 1 1 3 3 TRP HZ3 H 1 7.30 . . 3 . . . . . . . . 5136 1
20 . 1 1 3 3 TRP HH2 H 1 7.03 . . 3 . . . . . . . . 5136 1
21 . 1 1 4 4 GLY H H 1 8.23 . . 1 . . . . . . . . 5136 1
22 . 1 1 4 4 GLY HA2 H 1 3.68 . . 2 . . . . . . . . 5136 1
23 . 1 1 4 4 GLY HA3 H 1 3.78 . . 2 . . . . . . . . 5136 1
24 . 1 1 5 5 GLU H H 1 9.00 . . 1 . . . . . . . . 5136 1
25 . 1 1 5 5 GLU HA H 1 4.31 . . 1 . . . . . . . . 5136 1
26 . 1 1 5 5 GLU HB2 H 1 1.82 . . 2 . . . . . . . . 5136 1
27 . 1 1 5 5 GLU HB3 H 1 1.90 . . 2 . . . . . . . . 5136 1
28 . 1 1 5 5 GLU HG2 H 1 2.12 . . 1 . . . . . . . . 5136 1
29 . 1 1 5 5 GLU HG3 H 1 2.12 . . 1 . . . . . . . . 5136 1
30 . 1 1 6 6 SER H H 1 8.00 . . 1 . . . . . . . . 5136 1
31 . 1 1 6 6 SER HA H 1 4.13 . . 1 . . . . . . . . 5136 1
32 . 1 1 6 6 SER HB2 H 1 3.61 . . 1 . . . . . . . . 5136 1
33 . 1 1 6 6 SER HB3 H 1 3.61 . . 1 . . . . . . . . 5136 1
34 . 1 1 7 7 GLY H H 1 8.45 . . 1 . . . . . . . . 5136 1
35 . 1 1 7 7 GLY HA2 H 1 3.60 . . 2 . . . . . . . . 5136 1
36 . 1 1 7 7 GLY HA3 H 1 3.78 . . 2 . . . . . . . . 5136 1
37 . 1 1 8 8 LYS H H 1 7.49 . . 1 . . . . . . . . 5136 1
38 . 1 1 8 8 LYS HA H 1 4.23 . . 1 . . . . . . . . 5136 1
39 . 1 1 8 8 LYS HB2 H 1 1.76 . . 1 . . . . . . . . 5136 1
40 . 1 1 8 8 LYS HB3 H 1 1.76 . . 1 . . . . . . . . 5136 1
41 . 1 1 8 8 LYS HG2 H 1 1.19 . . 2 . . . . . . . . 5136 1
42 . 1 1 8 8 LYS HG3 H 1 1.30 . . 2 . . . . . . . . 5136 1
43 . 1 1 8 8 LYS HD2 H 1 1.49 . . 2 . . . . . . . . 5136 1
44 . 1 1 8 8 LYS HD3 H 1 1.57 . . 2 . . . . . . . . 5136 1
45 . 1 1 8 8 LYS HE2 H 1 2.81 . . 1 . . . . . . . . 5136 1
46 . 1 1 8 8 LYS HE3 H 1 2.81 . . 1 . . . . . . . . 5136 1
47 . 1 1 9 9 LEU H H 1 7.83 . . 1 . . . . . . . . 5136 1
48 . 1 1 9 9 LEU HA H 1 4.13 . . 1 . . . . . . . . 5136 1
49 . 1 1 9 9 LEU HB2 H 1 1.56 . . 2 . . . . . . . . 5136 1
50 . 1 1 9 9 LEU HB3 H 1 1.63 . . 2 . . . . . . . . 5136 1
51 . 1 1 9 9 LEU HG H 1 1.49 . . 1 . . . . . . . . 5136 1
52 . 1 1 9 9 LEU HD11 H 1 0.82 . . 2 . . . . . . . . 5136 1
53 . 1 1 9 9 LEU HD12 H 1 0.82 . . 2 . . . . . . . . 5136 1
54 . 1 1 9 9 LEU HD13 H 1 0.82 . . 2 . . . . . . . . 5136 1
55 . 1 1 9 9 LEU HD21 H 1 0.89 . . 2 . . . . . . . . 5136 1
56 . 1 1 9 9 LEU HD22 H 1 0.89 . . 2 . . . . . . . . 5136 1
57 . 1 1 9 9 LEU HD23 H 1 0.89 . . 2 . . . . . . . . 5136 1
58 . 1 1 10 10 ILE H H 1 7.25 . . 1 . . . . . . . . 5136 1
59 . 1 1 10 10 ILE HA H 1 4.17 . . 1 . . . . . . . . 5136 1
60 . 1 1 10 10 ILE HB H 1 1.65 . . 1 . . . . . . . . 5136 1
61 . 1 1 10 10 ILE HG12 H 1 1.43 . . 1 . . . . . . . . 5136 1
62 . 1 1 10 10 ILE HG13 H 1 1.43 . . 1 . . . . . . . . 5136 1
63 . 1 1 10 10 ILE HG21 H 1 1.01 . . 1 . . . . . . . . 5136 1
64 . 1 1 10 10 ILE HG22 H 1 1.01 . . 1 . . . . . . . . 5136 1
65 . 1 1 10 10 ILE HG23 H 1 1.01 . . 1 . . . . . . . . 5136 1
66 . 1 1 10 10 ILE HD11 H 1 0.81 . . 1 . . . . . . . . 5136 1
67 . 1 1 10 10 ILE HD12 H 1 0.81 . . 1 . . . . . . . . 5136 1
68 . 1 1 10 10 ILE HD13 H 1 0.81 . . 1 . . . . . . . . 5136 1
69 . 1 1 11 11 DAB H H 1 8.40 . . 1 . . . . . . . . 5136 1
70 . 1 1 11 11 DAB HA H 1 4.34 . . 1 . . . . . . . . 5136 1
71 . 1 1 11 11 DAB HB2 H 1 1.53 . . 2 . . . . . . . . 5136 1
72 . 1 1 11 11 DAB HB3 H 1 1.85 . . 2 . . . . . . . . 5136 1
73 . 1 1 11 11 DAB HG2 H 1 3.02 . . 2 . . . . . . . . 5136 1
74 . 1 1 11 11 DAB HG3 H 1 3.09 . . 2 . . . . . . . . 5136 1
75 . 1 1 12 12 THR H H 1 7.76 . . 1 . . . . . . . . 5136 1
76 . 1 1 12 12 THR HA H 1 4.40 . . 1 . . . . . . . . 5136 1
77 . 1 1 12 12 THR HB H 1 4.11 . . 1 . . . . . . . . 5136 1
78 . 1 1 12 12 THR HG21 H 1 1.05 . . 1 . . . . . . . . 5136 1
79 . 1 1 12 12 THR HG22 H 1 1.05 . . 1 . . . . . . . . 5136 1
80 . 1 1 12 12 THR HG23 H 1 1.05 . . 1 . . . . . . . . 5136 1
81 . 1 1 13 13 THR H H 1 7.80 . . 1 . . . . . . . . 5136 1
82 . 1 1 13 13 THR HA H 1 4.39 . . 1 . . . . . . . . 5136 1
83 . 1 1 13 13 THR HB H 1 4.08 . . 1 . . . . . . . . 5136 1
84 . 1 1 13 13 THR HG21 H 1 1.02 . . 1 . . . . . . . . 5136 1
85 . 1 1 13 13 THR HG22 H 1 1.02 . . 1 . . . . . . . . 5136 1
86 . 1 1 13 13 THR HG23 H 1 1.02 . . 1 . . . . . . . . 5136 1
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