data_19902
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 19902
_Entry.Title
;
Solution NMR structure of the reovirus p15 fusion-associated small transmembrane (FAST) protein fusion-inducing lipid packing sensor (FLiPS) motif in dodecyl phosphocholine (DPC) micelles
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2014-04-09
_Entry.Accession_date 2014-04-09
_Entry.Last_release_date 2014-04-22
_Entry.Original_release_date 2014-04-22
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype SOLUTION
_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 Muzaddid Sarker . . . 19902
2 Roy Duncan . . . 19902
3 Jolene Read . . . 19902
4 Jan Rainey . . . 19902
stop_
loop_
_SG_project.SG_project_ID
_SG_project.Project_name
_SG_project.Full_name_of_center
_SG_project.Initial_of_center
_SG_project.Entry_ID
1 'not applicable' 'not applicable' . 19902
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'FAST Protein' . 19902
'Fusion Protein' . 19902
'P15 FLiPS' . 19902
Reovirus . 19902
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 19902
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 39 19902
'15N chemical shifts' 20 19902
'1H chemical shifts' 146 19902
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 . . 2014-04-22 2014-04-09 original author . 19902
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2MNS 'BMRB Entry Tracking System' 19902
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 19902
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID .
_Citation.Full_citation .
_Citation.Title 'Novel helix-loop-helix fusion-inducing lipid packing sensor (FLiPS) for cell-cell fusion'
_Citation.Status 'in preparation'
_Citation.Type journal
_Citation.Journal_abbrev 'Not known'
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_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 .
_Citation.Page_last .
_Citation.Year .
_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 Jolene Read . . . 19902 1
2 Eileen Clancy . . . 19902 1
3 Muzaddid Sarker . . . 19902 1
4 David Langelaan . . . 19902 1
5 Jan Rainey . . . 19902 1
6 Roy Duncan . . . 19902 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 19902
_Assembly.ID 1
_Assembly.Name 'P15 FLiPS'
_Assembly.BMRB_code .
_Assembly.Number_of_components 2
_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 . yes native no no . . . 19902 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 19902
_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
;
XLGLLSYGAGVASLPLLNVI
A
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer yes
_Entity.Nstd_chirality no
_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 man
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 1941.335
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date 2015-11-25
loop_
_Entity_db_link.Ordinal
_Entity_db_link.Author_supplied
_Entity_db_link.Database_code
_Entity_db_link.Accession_code
_Entity_db_link.Entry_mol_code
_Entity_db_link.Entry_mol_name
_Entity_db_link.Entry_experimental_method
_Entity_db_link.Entry_structure_resolution
_Entity_db_link.Entry_relation_type
_Entity_db_link.Entry_details
_Entity_db_link.Chimera_segment_ID
_Entity_db_link.Seq_query_to_submitted_percent
_Entity_db_link.Seq_subject_length
_Entity_db_link.Seq_identity
_Entity_db_link.Seq_positive
_Entity_db_link.Seq_homology_expectation_val
_Entity_db_link.Seq_align_begin
_Entity_db_link.Seq_align_end
_Entity_db_link.Seq_difference_details
_Entity_db_link.Seq_alignment_details
_Entity_db_link.Entry_ID
_Entity_db_link.Entity_ID
1 no PDB 2MNS . "Solution Nmr Structure Of The Reovirus P15 Fusion-associated Small Transmembrane (fast) Protein Fusion-inducing Lipid Packing S" . . . . . 95.24 22 100.00 100.00 4.92e-02 . . . . 19902 1
2 no GB AAL01373 . "membrane fusion protein p15 [Baboon orthoreovirus]" . . . . . 95.24 140 100.00 100.00 2.84e-02 . . . . 19902 1
3 no REF YP_004769555 . "membrane fusion protein p15 [Baboon orthoreovirus]" . . . . . 95.24 140 100.00 100.00 2.84e-02 . . . . 19902 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 0 ACE . 19902 1
2 1 LEU . 19902 1
3 2 GLY . 19902 1
4 3 LEU . 19902 1
5 4 LEU . 19902 1
6 5 SER . 19902 1
7 6 TYR . 19902 1
8 7 GLY . 19902 1
9 8 ALA . 19902 1
10 9 GLY . 19902 1
11 10 VAL . 19902 1
12 11 ALA . 19902 1
13 12 SER . 19902 1
14 13 LEU . 19902 1
15 14 PRO . 19902 1
16 15 LEU . 19902 1
17 16 LEU . 19902 1
18 17 ASN . 19902 1
19 18 VAL . 19902 1
20 19 ILE . 19902 1
21 20 ALA . 19902 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 19902 1
. LEU 2 2 19902 1
. GLY 3 3 19902 1
. LEU 4 4 19902 1
. LEU 5 5 19902 1
. SER 6 6 19902 1
. TYR 7 7 19902 1
. GLY 8 8 19902 1
. ALA 9 9 19902 1
. GLY 10 10 19902 1
. VAL 11 11 19902 1
. ALA 12 12 19902 1
. SER 13 13 19902 1
. LEU 14 14 19902 1
. PRO 15 15 19902 1
. LEU 16 16 19902 1
. LEU 17 17 19902 1
. ASN 18 18 19902 1
. VAL 19 19 19902 1
. ILE 20 20 19902 1
. ALA 21 21 19902 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 19902
_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.Subvariant
_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.Cellular_location
_Entity_natural_src.Fragment
_Entity_natural_src.Fraction
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Plasmid_details
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Dev_stage
_Entity_natural_src.Details
_Entity_natural_src.Citation_ID
_Entity_natural_src.Citation_label
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $entity_1 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19902 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 19902
_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_subvariant
_Entity_experimental_src.Host_org_organ
_Entity_experimental_src.Host_org_tissue
_Entity_experimental_src.Host_org_tissue_fraction
_Entity_experimental_src.Host_org_cell_line
_Entity_experimental_src.Host_org_cell_type
_Entity_experimental_src.Host_org_cellular_location
_Entity_experimental_src.Host_org_organelle
_Entity_experimental_src.Host_org_gene
_Entity_experimental_src.Host_org_culture_collection
_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.Host_org_dev_stage
_Entity_experimental_src.Details
_Entity_experimental_src.Citation_ID
_Entity_experimental_src.Citation_label
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19902 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 19902
_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 19902 ACE
CC=O SMILES 'OpenEye OEToolkits' 1.5.0 19902 ACE
CC=O SMILES_CANONICAL CACTVS 3.341 19902 ACE
CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19902 ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 19902 ACE
InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 19902 ACE
O=CC SMILES ACDLabs 10.04 19902 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 19902 ACE
ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19902 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 . 19902 ACE
O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 19902 ACE
CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 19902 ACE
H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 19902 ACE
H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 19902 ACE
H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 19902 ACE
H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 19902 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 . 19902 ACE
2 . SING C CH3 no N 2 . 19902 ACE
3 . SING C H no N 3 . 19902 ACE
4 . SING CH3 H1 no N 4 . 19902 ACE
5 . SING CH3 H2 no N 5 . 19902 ACE
6 . SING CH3 H3 no N 6 . 19902 ACE
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 19902
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_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 entity_1 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 19902 1
2 DPC 'natural abundance' . . . . . . 150 . . mM . . . . 19902 1
3 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 19902 1
4 'sodium azide' 'natural abundance' . . . . . . 0.2 . . mM . . . . 19902 1
5 'sodium acetate' [U-2H] . . . . . . 20 . . mM . . . . 19902 1
6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19902 1
7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19902 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 19902
_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
pH 5 . pH 19902 1
pressure 1 . atm 19902 1
temperature 310 . K 19902 1
stop_
save_
############################
# Computer software used #
############################
save_X-PLOR_NIH
_Software.Sf_category software
_Software.Sf_framecode X-PLOR_NIH
_Software.Entry_ID 19902
_Software.ID 1
_Software.Name X-PLOR_NIH
_Software.Version 2.34
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Schwieters, Kuszewski, Tjandra and Clore' . . 19902 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 19902 1
stop_
save_
save_TOPSPIN
_Software.Sf_category software
_Software.Sf_framecode TOPSPIN
_Software.Entry_ID 19902
_Software.ID 2
_Software.Name TOPSPIN
_Software.Version 3.1
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 19902 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 19902 2
stop_
save_
save_SPARKY
_Software.Sf_category software
_Software.Sf_framecode SPARKY
_Software.Entry_ID 19902
_Software.ID 3
_Software.Name SPARKY
_Software.Version 3.110
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
Goddard . . 19902 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' 19902 3
stop_
save_
save_ProcheckNMR
_Software.Sf_category software
_Software.Sf_framecode ProcheckNMR
_Software.Entry_ID 19902
_Software.ID 4
_Software.Name ProcheckNMR
_Software.Version 3.5.4
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Laskowski and MacArthur' . . 19902 4
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
validation 19902 4
stop_
save_
save_UCSF_CHIMERA
_Software.Sf_category software
_Software.Sf_framecode UCSF_CHIMERA
_Software.Entry_ID 19902
_Software.ID 5
_Software.Name UCSF_CHIMERA
_Software.Version 1.8
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
NIH . . 19902 5
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure viewing' 19902 5
stop_
save_
save_Molmol
_Software.Sf_category software
_Software.Sf_framecode Molmol
_Software.Entry_ID 19902
_Software.ID 6
_Software.Name Molmol
_Software.Version 2K.2
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Koradi, Billeter and Wuthrich' . . 19902 6
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'ensemble viewing' 19902 6
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_1
_NMR_spectrometer.Entry_ID 19902
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 700
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 19902
_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 spectrometer_1 Bruker Avance . 700 . . . 19902 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 19902
_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 $spectrometer_1 . . . . . . . . . . . . . . . . 19902 1
2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19902 1
3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19902 1
4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19902 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference_1
_Chem_shift_reference.Entry_ID 19902
_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
C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . . . . . 19902 1
H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.000000000 . . . . . . . . . 19902 1
N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 19902 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_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 19902
_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 $chemical_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' . . . 19902 1
2 '2D 1H-1H TOCSY' . . . 19902 1
3 '2D 1H-15N HSQC' . . . 19902 1
4 '2D 1H-13C HSQC' . . . 19902 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 LEU H H 1 8.560 0.003 . 1 . . . A 1 LEU H . 19902 1
2 . 1 1 2 2 LEU HA H 1 4.089 0.004 . 1 . . . A 1 LEU HA . 19902 1
3 . 1 1 2 2 LEU HB2 H 1 1.708 0.003 . 2 . . . A 1 LEU HB2 . 19902 1
4 . 1 1 2 2 LEU HB3 H 1 1.731 0.003 . 2 . . . A 1 LEU HB3 . 19902 1
5 . 1 1 2 2 LEU HG H 1 1.587 0.002 . 1 . . . A 1 LEU HG . 19902 1
6 . 1 1 2 2 LEU HD11 H 1 0.950 0.003 . 2 . . . A 1 LEU HD11 . 19902 1
7 . 1 1 2 2 LEU HD12 H 1 0.950 0.003 . 2 . . . A 1 LEU HD12 . 19902 1
8 . 1 1 2 2 LEU HD13 H 1 0.950 0.003 . 2 . . . A 1 LEU HD13 . 19902 1
9 . 1 1 2 2 LEU HD21 H 1 0.890 0.002 . 2 . . . A 1 LEU HD21 . 19902 1
10 . 1 1 2 2 LEU HD22 H 1 0.890 0.002 . 2 . . . A 1 LEU HD22 . 19902 1
11 . 1 1 2 2 LEU HD23 H 1 0.890 0.002 . 2 . . . A 1 LEU HD23 . 19902 1
12 . 1 1 2 2 LEU CA C 13 54.3 0.2 . 1 . . . A 1 LEU CA . 19902 1
13 . 1 1 2 2 LEU CB C 13 39.4 0.2 . 1 . . . A 1 LEU CB . 19902 1
14 . 1 1 2 2 LEU N N 15 126.3 0.3 . 1 . . . A 1 LEU N . 19902 1
15 . 1 1 3 3 GLY H H 1 8.774 0.003 . 1 . . . A 2 GLY H . 19902 1
16 . 1 1 3 3 GLY HA2 H 1 3.912 0.003 . 2 . . . A 2 GLY HA2 . 19902 1
17 . 1 1 3 3 GLY HA3 H 1 3.912 0.003 . 2 . . . A 2 GLY HA3 . 19902 1
18 . 1 1 3 3 GLY CA C 13 43.6 0.2 . 1 . . . A 2 GLY CA . 19902 1
19 . 1 1 3 3 GLY N N 15 107.6 0.3 . 1 . . . A 2 GLY N . 19902 1
20 . 1 1 4 4 LEU H H 1 8.093 0.003 . 1 . . . A 3 LEU H . 19902 1
21 . 1 1 4 4 LEU HA H 1 4.211 0.004 . 1 . . . A 3 LEU HA . 19902 1
22 . 1 1 4 4 LEU HB2 H 1 1.594 0.004 . 2 . . . A 3 LEU HB2 . 19902 1
23 . 1 1 4 4 LEU HB3 H 1 1.827 0.005 . 2 . . . A 3 LEU HB3 . 19902 1
24 . 1 1 4 4 LEU HG H 1 1.741 0.005 . 1 . . . A 3 LEU HG . 19902 1
25 . 1 1 4 4 LEU HD11 H 1 0.946 0.004 . 2 . . . A 3 LEU HD11 . 19902 1
26 . 1 1 4 4 LEU HD12 H 1 0.946 0.004 . 2 . . . A 3 LEU HD12 . 19902 1
27 . 1 1 4 4 LEU HD13 H 1 0.946 0.004 . 2 . . . A 3 LEU HD13 . 19902 1
28 . 1 1 4 4 LEU HD21 H 1 0.881 0.004 . 2 . . . A 3 LEU HD21 . 19902 1
29 . 1 1 4 4 LEU HD22 H 1 0.881 0.004 . 2 . . . A 3 LEU HD22 . 19902 1
30 . 1 1 4 4 LEU HD23 H 1 0.881 0.004 . 2 . . . A 3 LEU HD23 . 19902 1
31 . 1 1 4 4 LEU CA C 13 54.2 0.2 . 1 . . . A 3 LEU CA . 19902 1
32 . 1 1 4 4 LEU CB C 13 39.6 0.2 . 1 . . . A 3 LEU CB . 19902 1
33 . 1 1 4 4 LEU N N 15 121.4 0.3 . 1 . . . A 3 LEU N . 19902 1
34 . 1 1 5 5 LEU H H 1 7.923 0.004 . 1 . . . A 4 LEU H . 19902 1
35 . 1 1 5 5 LEU HA H 1 4.166 0.005 . 1 . . . A 4 LEU HA . 19902 1
36 . 1 1 5 5 LEU HB2 H 1 1.607 0.002 . 2 . . . A 4 LEU HB2 . 19902 1
37 . 1 1 5 5 LEU HB3 H 1 1.802 0.005 . 2 . . . A 4 LEU HB3 . 19902 1
38 . 1 1 5 5 LEU HG H 1 1.705 0.001 . 1 . . . A 4 LEU HG . 19902 1
39 . 1 1 5 5 LEU HD11 H 1 0.948 0.001 . 2 . . . A 4 LEU HD11 . 19902 1
40 . 1 1 5 5 LEU HD12 H 1 0.948 0.001 . 2 . . . A 4 LEU HD12 . 19902 1
41 . 1 1 5 5 LEU HD13 H 1 0.948 0.001 . 2 . . . A 4 LEU HD13 . 19902 1
42 . 1 1 5 5 LEU HD21 H 1 0.873 0.003 . 2 . . . A 4 LEU HD21 . 19902 1
43 . 1 1 5 5 LEU HD22 H 1 0.873 0.003 . 2 . . . A 4 LEU HD22 . 19902 1
44 . 1 1 5 5 LEU HD23 H 1 0.873 0.003 . 2 . . . A 4 LEU HD23 . 19902 1
45 . 1 1 5 5 LEU CA C 13 54.0 0.2 . 1 . . . A 4 LEU CA . 19902 1
46 . 1 1 5 5 LEU CB C 13 39.0 0.2 . 1 . . . A 4 LEU CB . 19902 1
47 . 1 1 5 5 LEU N N 15 117.3 0.3 . 1 . . . A 4 LEU N . 19902 1
48 . 1 1 6 6 SER H H 1 7.884 0.003 . 1 . . . A 5 SER H . 19902 1
49 . 1 1 6 6 SER HA H 1 4.262 0.004 . 1 . . . A 5 SER HA . 19902 1
50 . 1 1 6 6 SER HB2 H 1 3.829 0.003 . 2 . . . A 5 SER HB2 . 19902 1
51 . 1 1 6 6 SER HB3 H 1 3.829 0.003 . 2 . . . A 5 SER HB3 . 19902 1
52 . 1 1 6 6 SER CA C 13 57.3 0.2 . 1 . . . A 5 SER CA . 19902 1
53 . 1 1 6 6 SER CB C 13 60.7 0.2 . 1 . . . A 5 SER CB . 19902 1
54 . 1 1 6 6 SER N N 15 113.9 0.3 . 1 . . . A 5 SER N . 19902 1
55 . 1 1 7 7 TYR H H 1 7.888 0.004 . 1 . . . A 6 TYR H . 19902 1
56 . 1 1 7 7 TYR HA H 1 4.393 0.005 . 1 . . . A 6 TYR HA . 19902 1
57 . 1 1 7 7 TYR HB2 H 1 3.063 0.003 . 2 . . . A 6 TYR HB2 . 19902 1
58 . 1 1 7 7 TYR HB3 H 1 3.063 0.003 . 2 . . . A 6 TYR HB3 . 19902 1
59 . 1 1 7 7 TYR HD1 H 1 7.120 0.004 . 3 . . . A 6 TYR HD1 . 19902 1
60 . 1 1 7 7 TYR HD2 H 1 7.120 0.004 . 3 . . . A 6 TYR HD2 . 19902 1
61 . 1 1 7 7 TYR HE1 H 1 6.786 0.004 . 3 . . . A 6 TYR HE1 . 19902 1
62 . 1 1 7 7 TYR HE2 H 1 6.786 0.004 . 3 . . . A 6 TYR HE2 . 19902 1
63 . 1 1 7 7 TYR CA C 13 57.2 0.2 . 1 . . . A 6 TYR CA . 19902 1
64 . 1 1 7 7 TYR CB C 13 36.0 0.2 . 1 . . . A 6 TYR CB . 19902 1
65 . 1 1 7 7 TYR N N 15 121.3 0.3 . 1 . . . A 6 TYR N . 19902 1
66 . 1 1 8 8 GLY H H 1 8.291 0.003 . 1 . . . A 7 GLY H . 19902 1
67 . 1 1 8 8 GLY HA2 H 1 3.752 0.005 . 2 . . . A 7 GLY HA2 . 19902 1
68 . 1 1 8 8 GLY HA3 H 1 3.836 0.007 . 2 . . . A 7 GLY HA3 . 19902 1
69 . 1 1 8 8 GLY CA C 13 43.6 0.2 . 1 . . . A 7 GLY CA . 19902 1
70 . 1 1 8 8 GLY N N 15 107.1 0.3 . 1 . . . A 7 GLY N . 19902 1
71 . 1 1 9 9 ALA H H 1 7.976 0.004 . 1 . . . A 8 ALA H . 19902 1
72 . 1 1 9 9 ALA HA H 1 4.179 0.003 . 1 . . . A 8 ALA HA . 19902 1
73 . 1 1 9 9 ALA HB1 H 1 1.429 0.003 . 1 . . . A 8 ALA HB1 . 19902 1
74 . 1 1 9 9 ALA HB2 H 1 1.429 0.003 . 1 . . . A 8 ALA HB2 . 19902 1
75 . 1 1 9 9 ALA HB3 H 1 1.429 0.003 . 1 . . . A 8 ALA HB3 . 19902 1
76 . 1 1 9 9 ALA CA C 13 51.2 0.2 . 1 . . . A 8 ALA CA . 19902 1
77 . 1 1 9 9 ALA CB C 13 16.3 0.2 . 1 . . . A 8 ALA CB . 19902 1
78 . 1 1 9 9 ALA N N 15 122.5 0.3 . 1 . . . A 8 ALA N . 19902 1
79 . 1 1 10 10 GLY H H 1 8.243 0.004 . 1 . . . A 9 GLY H . 19902 1
80 . 1 1 10 10 GLY HA2 H 1 3.933 0.005 . 2 . . . A 9 GLY HA2 . 19902 1
81 . 1 1 10 10 GLY HA3 H 1 3.933 0.005 . 2 . . . A 9 GLY HA3 . 19902 1
82 . 1 1 10 10 GLY CA C 13 43.5 0.2 . 1 . . . A 9 GLY CA . 19902 1
83 . 1 1 10 10 GLY N N 15 106.3 0.3 . 1 . . . A 9 GLY N . 19902 1
84 . 1 1 11 11 VAL H H 1 7.880 0.003 . 1 . . . A 10 VAL H . 19902 1
85 . 1 1 11 11 VAL HA H 1 3.963 0.002 . 1 . . . A 10 VAL HA . 19902 1
86 . 1 1 11 11 VAL HB H 1 2.168 0.003 . 1 . . . A 10 VAL HB . 19902 1
87 . 1 1 11 11 VAL HG11 H 1 0.957 0.002 . 2 . . . A 10 VAL HG11 . 19902 1
88 . 1 1 11 11 VAL HG12 H 1 0.957 0.002 . 2 . . . A 10 VAL HG12 . 19902 1
89 . 1 1 11 11 VAL HG13 H 1 0.957 0.002 . 2 . . . A 10 VAL HG13 . 19902 1
90 . 1 1 11 11 VAL HG21 H 1 0.957 0.002 . 2 . . . A 10 VAL HG21 . 19902 1
91 . 1 1 11 11 VAL HG22 H 1 0.957 0.002 . 2 . . . A 10 VAL HG22 . 19902 1
92 . 1 1 11 11 VAL HG23 H 1 0.957 0.002 . 2 . . . A 10 VAL HG23 . 19902 1
93 . 1 1 11 11 VAL CA C 13 61.3 0.2 . 1 . . . A 10 VAL CA . 19902 1
94 . 1 1 11 11 VAL CB C 13 29.6 0.2 . 1 . . . A 10 VAL CB . 19902 1
95 . 1 1 11 11 VAL N N 15 118.9 0.3 . 1 . . . A 10 VAL N . 19902 1
96 . 1 1 12 12 ALA H H 1 8.001 0.003 . 1 . . . A 11 ALA H . 19902 1
97 . 1 1 12 12 ALA HA H 1 4.208 0.003 . 1 . . . A 11 ALA HA . 19902 1
98 . 1 1 12 12 ALA HB1 H 1 1.416 0.005 . 1 . . . A 11 ALA HB1 . 19902 1
99 . 1 1 12 12 ALA HB2 H 1 1.416 0.005 . 1 . . . A 11 ALA HB2 . 19902 1
100 . 1 1 12 12 ALA HB3 H 1 1.416 0.005 . 1 . . . A 11 ALA HB3 . 19902 1
101 . 1 1 12 12 ALA CA C 13 50.7 0.2 . 1 . . . A 11 ALA CA . 19902 1
102 . 1 1 12 12 ALA CB C 13 16.4 0.2 . 1 . . . A 11 ALA CB . 19902 1
103 . 1 1 12 12 ALA N N 15 121.9 0.3 . 1 . . . A 11 ALA N . 19902 1
104 . 1 1 13 13 SER H H 1 7.712 0.003 . 1 . . . A 12 SER H . 19902 1
105 . 1 1 13 13 SER HA H 1 4.403 0.002 . 1 . . . A 12 SER HA . 19902 1
106 . 1 1 13 13 SER HB2 H 1 3.903 0.003 . 2 . . . A 12 SER HB2 . 19902 1
107 . 1 1 13 13 SER HB3 H 1 3.903 0.003 . 2 . . . A 12 SER HB3 . 19902 1
108 . 1 1 13 13 SER CA C 13 56.1 0.2 . 1 . . . A 12 SER CA . 19902 1
109 . 1 1 13 13 SER CB C 13 61.4 0.2 . 1 . . . A 12 SER CB . 19902 1
110 . 1 1 13 13 SER N N 15 111.6 0.3 . 1 . . . A 12 SER N . 19902 1
111 . 1 1 14 14 LEU H H 1 7.875 0.004 . 1 . . . A 13 LEU H . 19902 1
112 . 1 1 14 14 LEU HA H 1 4.488 0.004 . 1 . . . A 13 LEU HA . 19902 1
113 . 1 1 14 14 LEU HB2 H 1 1.540 0.005 . 2 . . . A 13 LEU HB2 . 19902 1
114 . 1 1 14 14 LEU HB3 H 1 1.811 0.003 . 2 . . . A 13 LEU HB3 . 19902 1
115 . 1 1 14 14 LEU HD11 H 1 0.956 0.004 . 2 . . . A 13 LEU HD11 . 19902 1
116 . 1 1 14 14 LEU HD12 H 1 0.956 0.004 . 2 . . . A 13 LEU HD12 . 19902 1
117 . 1 1 14 14 LEU HD13 H 1 0.956 0.004 . 2 . . . A 13 LEU HD13 . 19902 1
118 . 1 1 14 14 LEU HD21 H 1 0.909 0.003 . 2 . . . A 13 LEU HD21 . 19902 1
119 . 1 1 14 14 LEU HD22 H 1 0.909 0.003 . 2 . . . A 13 LEU HD22 . 19902 1
120 . 1 1 14 14 LEU HD23 H 1 0.909 0.003 . 2 . . . A 13 LEU HD23 . 19902 1
121 . 1 1 14 14 LEU CA C 13 52.5 0.2 . 1 . . . A 13 LEU CA . 19902 1
122 . 1 1 14 14 LEU CB C 13 38.9 0.2 . 1 . . . A 13 LEU CB . 19902 1
123 . 1 1 14 14 LEU N N 15 123.3 0.3 . 1 . . . A 13 LEU N . 19902 1
124 . 1 1 15 15 PRO HA H 1 4.462 0.004 . 1 . . . A 14 PRO HA . 19902 1
125 . 1 1 15 15 PRO HB2 H 1 1.943 0.004 . 2 . . . A 14 PRO HB2 . 19902 1
126 . 1 1 15 15 PRO HB3 H 1 2.286 0.005 . 2 . . . A 14 PRO HB3 . 19902 1
127 . 1 1 15 15 PRO HG2 H 1 2.025 0.003 . 2 . . . A 14 PRO HG2 . 19902 1
128 . 1 1 15 15 PRO HG3 H 1 2.054 0.005 . 2 . . . A 14 PRO HG3 . 19902 1
129 . 1 1 15 15 PRO HD2 H 1 3.653 0.003 . 2 . . . A 14 PRO HD2 . 19902 1
130 . 1 1 15 15 PRO HD3 H 1 3.854 0.005 . 2 . . . A 14 PRO HD3 . 19902 1
131 . 1 1 15 15 PRO CA C 13 61.9 0.2 . 1 . . . A 14 PRO CA . 19902 1
132 . 1 1 15 15 PRO CB C 13 28.5 0.2 . 1 . . . A 14 PRO CB . 19902 1
133 . 1 1 15 15 PRO CG C 13 25.2 0.2 . 1 . . . A 14 PRO CG . 19902 1
134 . 1 1 15 15 PRO CD C 13 47.8 0.2 . 1 . . . A 14 PRO CD . 19902 1
135 . 1 1 16 16 LEU H H 1 7.910 0.003 . 1 . . . A 15 LEU H . 19902 1
136 . 1 1 16 16 LEU HA H 1 4.079 0.003 . 1 . . . A 15 LEU HA . 19902 1
137 . 1 1 16 16 LEU HB2 H 1 1.599 0.004 . 2 . . . A 15 LEU HB2 . 19902 1
138 . 1 1 16 16 LEU HB3 H 1 1.786 0.007 . 2 . . . A 15 LEU HB3 . 19902 1
139 . 1 1 16 16 LEU HG H 1 1.685 0.004 . 1 . . . A 15 LEU HG . 19902 1
140 . 1 1 16 16 LEU HD11 H 1 0.941 0.003 . 2 . . . A 15 LEU HD11 . 19902 1
141 . 1 1 16 16 LEU HD12 H 1 0.941 0.003 . 2 . . . A 15 LEU HD12 . 19902 1
142 . 1 1 16 16 LEU HD13 H 1 0.941 0.003 . 2 . . . A 15 LEU HD13 . 19902 1
143 . 1 1 16 16 LEU HD21 H 1 0.885 0.005 . 2 . . . A 15 LEU HD21 . 19902 1
144 . 1 1 16 16 LEU HD22 H 1 0.885 0.005 . 2 . . . A 15 LEU HD22 . 19902 1
145 . 1 1 16 16 LEU HD23 H 1 0.885 0.005 . 2 . . . A 15 LEU HD23 . 19902 1
146 . 1 1 16 16 LEU CA C 13 54.8 0.2 . 1 . . . A 15 LEU CA . 19902 1
147 . 1 1 16 16 LEU CB C 13 39.5 0.2 . 1 . . . A 15 LEU CB . 19902 1
148 . 1 1 16 16 LEU N N 15 117.9 0.3 . 1 . . . A 15 LEU N . 19902 1
149 . 1 1 17 17 LEU H H 1 8.114 0.002 . 1 . . . A 16 LEU H . 19902 1
150 . 1 1 17 17 LEU HA H 1 4.050 0.005 . 1 . . . A 16 LEU HA . 19902 1
151 . 1 1 17 17 LEU HB2 H 1 1.621 0.004 . 2 . . . A 16 LEU HB2 . 19902 1
152 . 1 1 17 17 LEU HB3 H 1 1.767 0.008 . 2 . . . A 16 LEU HB3 . 19902 1
153 . 1 1 17 17 LEU HD11 H 1 0.941 0.003 . 2 . . . A 16 LEU HD11 . 19902 1
154 . 1 1 17 17 LEU HD12 H 1 0.941 0.003 . 2 . . . A 16 LEU HD12 . 19902 1
155 . 1 1 17 17 LEU HD13 H 1 0.941 0.003 . 2 . . . A 16 LEU HD13 . 19902 1
156 . 1 1 17 17 LEU HD21 H 1 0.862 0.005 . 2 . . . A 16 LEU HD21 . 19902 1
157 . 1 1 17 17 LEU HD22 H 1 0.862 0.005 . 2 . . . A 16 LEU HD22 . 19902 1
158 . 1 1 17 17 LEU HD23 H 1 0.862 0.005 . 2 . . . A 16 LEU HD23 . 19902 1
159 . 1 1 17 17 LEU CA C 13 54.6 0.2 . 1 . . . A 16 LEU CA . 19902 1
160 . 1 1 17 17 LEU CB C 13 38.9 0.2 . 1 . . . A 16 LEU CB . 19902 1
161 . 1 1 17 17 LEU N N 15 118.3 0.3 . 1 . . . A 16 LEU N . 19902 1
162 . 1 1 18 18 ASN H H 1 8.068 0.004 . 1 . . . A 17 ASN H . 19902 1
163 . 1 1 18 18 ASN HA H 1 4.450 0.004 . 1 . . . A 17 ASN HA . 19902 1
164 . 1 1 18 18 ASN HB2 H 1 2.828 0.006 . 2 . . . A 17 ASN HB2 . 19902 1
165 . 1 1 18 18 ASN HB3 H 1 2.828 0.006 . 2 . . . A 17 ASN HB3 . 19902 1
166 . 1 1 18 18 ASN HD21 H 1 7.525 0.003 . 2 . . . A 17 ASN HD21 . 19902 1
167 . 1 1 18 18 ASN HD22 H 1 6.799 0.002 . 2 . . . A 17 ASN HD22 . 19902 1
168 . 1 1 18 18 ASN CA C 13 52.9 0.2 . 1 . . . A 17 ASN CA . 19902 1
169 . 1 1 18 18 ASN CB C 13 35.8 0.2 . 1 . . . A 17 ASN CB . 19902 1
170 . 1 1 18 18 ASN N N 15 116.1 0.3 . 1 . . . A 17 ASN N . 19902 1
171 . 1 1 18 18 ASN ND2 N 15 111.7 0.3 . 1 . . . A 17 ASN ND2 . 19902 1
172 . 1 1 19 19 VAL H H 1 7.629 0.004 . 1 . . . A 18 VAL H . 19902 1
173 . 1 1 19 19 VAL HA H 1 3.920 0.002 . 1 . . . A 18 VAL HA . 19902 1
174 . 1 1 19 19 VAL HB H 1 2.248 0.005 . 1 . . . A 18 VAL HB . 19902 1
175 . 1 1 19 19 VAL HG11 H 1 1.052 0.003 . 2 . . . A 18 VAL HG11 . 19902 1
176 . 1 1 19 19 VAL HG12 H 1 1.052 0.003 . 2 . . . A 18 VAL HG12 . 19902 1
177 . 1 1 19 19 VAL HG13 H 1 1.052 0.003 . 2 . . . A 18 VAL HG13 . 19902 1
178 . 1 1 19 19 VAL HG21 H 1 0.965 0.002 . 2 . . . A 18 VAL HG21 . 19902 1
179 . 1 1 19 19 VAL HG22 H 1 0.965 0.002 . 2 . . . A 18 VAL HG22 . 19902 1
180 . 1 1 19 19 VAL HG23 H 1 0.965 0.002 . 2 . . . A 18 VAL HG23 . 19902 1
181 . 1 1 19 19 VAL CA C 13 61.9 0.2 . 1 . . . A 18 VAL CA . 19902 1
182 . 1 1 19 19 VAL CB C 13 29.5 0.2 . 1 . . . A 18 VAL CB . 19902 1
183 . 1 1 19 19 VAL N N 15 117.7 0.3 . 1 . . . A 18 VAL N . 19902 1
184 . 1 1 20 20 ILE H H 1 7.531 0.003 . 1 . . . A 19 ILE H . 19902 1
185 . 1 1 20 20 ILE HA H 1 3.990 0.004 . 1 . . . A 19 ILE HA . 19902 1
186 . 1 1 20 20 ILE HB H 1 1.933 0.004 . 1 . . . A 19 ILE HB . 19902 1
187 . 1 1 20 20 ILE HG12 H 1 1.234 0.005 . 2 . . . A 19 ILE HG12 . 19902 1
188 . 1 1 20 20 ILE HG13 H 1 1.601 0.004 . 2 . . . A 19 ILE HG13 . 19902 1
189 . 1 1 20 20 ILE HG21 H 1 0.923 0.004 . 1 . . . A 19 ILE HG21 . 19902 1
190 . 1 1 20 20 ILE HG22 H 1 0.923 0.004 . 1 . . . A 19 ILE HG22 . 19902 1
191 . 1 1 20 20 ILE HG23 H 1 0.923 0.004 . 1 . . . A 19 ILE HG23 . 19902 1
192 . 1 1 20 20 ILE HD11 H 1 0.843 0.006 . 1 . . . A 19 ILE HD11 . 19902 1
193 . 1 1 20 20 ILE HD12 H 1 0.843 0.006 . 1 . . . A 19 ILE HD12 . 19902 1
194 . 1 1 20 20 ILE HD13 H 1 0.843 0.006 . 1 . . . A 19 ILE HD13 . 19902 1
195 . 1 1 20 20 ILE CA C 13 60.1 0.2 . 1 . . . A 19 ILE CA . 19902 1
196 . 1 1 20 20 ILE CB C 13 36.0 0.2 . 1 . . . A 19 ILE CB . 19902 1
197 . 1 1 20 20 ILE N N 15 116.7 0.3 . 1 . . . A 19 ILE N . 19902 1
198 . 1 1 21 21 ALA H H 1 7.823 0.004 . 1 . . . A 20 ALA H . 19902 1
199 . 1 1 21 21 ALA HA H 1 4.233 0.005 . 1 . . . A 20 ALA HA . 19902 1
200 . 1 1 21 21 ALA HB1 H 1 1.401 0.004 . 1 . . . A 20 ALA HB1 . 19902 1
201 . 1 1 21 21 ALA HB2 H 1 1.401 0.004 . 1 . . . A 20 ALA HB2 . 19902 1
202 . 1 1 21 21 ALA HB3 H 1 1.401 0.004 . 1 . . . A 20 ALA HB3 . 19902 1
203 . 1 1 21 21 ALA CA C 13 49.9 0.2 . 1 . . . A 20 ALA CA . 19902 1
204 . 1 1 21 21 ALA CB C 13 17.1 0.2 . 1 . . . A 20 ALA CB . 19902 1
205 . 1 1 21 21 ALA N N 15 121.8 0.3 . 1 . . . A 20 ALA N . 19902 1
stop_
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