data_5583
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 5583
_Entry.Title
;
NMR structure of P41icf, a potent inhibitor of human cathepsin L
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2002-11-06
_Entry.Accession_date 2002-11-06
_Entry.Last_release_date 2003-05-14
_Entry.Original_release_date 2003-05-14
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 2.1
_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 C. Chiva . . . 5583
2 P. Barthe . . . 5583
3 A. Codina . . . 5583
4 E. Giralt . . . 5583
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 5583
coupling_constants 1 5583
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 383 5583
'coupling constants' 42 5583
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 . . 2003-05-14 2002-11-06 original author . 5583
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 5583
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code 22456786
_Citation.DOI .
_Citation.PubMed_ID 12568610
_Citation.Full_citation .
_Citation.Title 'Synthesis and NMR Structure of P41icf, a Potent Inhibitor of Human Cathepsin L'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Am. Chem. Soc.'
_Citation.Journal_name_full .
_Citation.Journal_volume 125
_Citation.Journal_issue 6
_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 1508
_Citation.Page_last 1517
_Citation.Year 2003
_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 C. Chiva . . . 5583 1
2 P. Barthe . . . 5583 1
3 A. Codina . . . 5583 1
4 M. Gairi . . . 5583 1
5 F. Molina . . . 5583 1
6 C. Granier . . . 5583 1
7 M. Pugniere . . . 5583 1
8 T. Inui . . . 5583 1
9 H. Nishio . . . 5583 1
10 Y. Nishiuchi . . . 5583 1
11 T. Kimura . . . 5583 1
12 S. Sakakibara . . . 5583 1
13 F. Albericio . . . 5583 1
14 E. Giralt . . . 5583 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'ALPHA HELIX' 5583 1
'BETA SHEET' 5583 1
'DISULFIDE BONDS' 5583 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_P41icf
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_P41icf
_Assembly.Entry_ID 5583
_Assembly.ID 1
_Assembly.Name 'MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT (P41icf)'
_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 'all disulfide bound'
_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 5583 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 'MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT' 1 $P41icf . . . native . . . . . 5583 1
stop_
loop_
_Bond.ID
_Bond.Type
_Bond.Value_order
_Bond.Assembly_atom_ID_1
_Bond.Entity_assembly_ID_1
_Bond.Entity_assembly_name_1
_Bond.Entity_ID_1
_Bond.Comp_ID_1
_Bond.Comp_index_ID_1
_Bond.Seq_ID_1
_Bond.Atom_ID_1
_Bond.Assembly_atom_ID_2
_Bond.Entity_assembly_ID_2
_Bond.Entity_assembly_name_2
_Bond.Entity_ID_2
_Bond.Comp_ID_2
_Bond.Comp_index_ID_2
_Bond.Seq_ID_2
_Bond.Atom_ID_2
_Bond.Auth_entity_assembly_ID_1
_Bond.Auth_entity_assembly_name_1
_Bond.Auth_seq_ID_1
_Bond.Auth_comp_ID_1
_Bond.Auth_atom_ID_1
_Bond.Auth_entity_assembly_ID_2
_Bond.Auth_entity_assembly_name_2
_Bond.Auth_seq_ID_2
_Bond.Auth_comp_ID_2
_Bond.Auth_atom_ID_2
_Bond.Entry_ID
_Bond.Assembly_ID
1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . 5583 1
2 disulfide single . 1 . 1 CYS 34 34 SG . 1 . 1 CYS 41 41 SG . . . . . . . . . . 5583 1
3 disulfide single . 1 . 1 CYS 43 43 SG . 1 . 1 CYS 62 62 SG . . . . . . . . . . 5583 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
. PDB 1L3H . . . . . . 5583 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
'MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT (P41icf)' system 5583 1
'p41 fragment, P41icf' abbreviation 5583 1
stop_
loop_
_Assembly_bio_function.Biological_function
_Assembly_bio_function.Entry_ID
_Assembly_bio_function.Assembly_ID
'Human cathepsin L inhibitor' 5583 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_P41icf
_Entity.Sf_category entity
_Entity.Sf_framecode P41icf
_Entity.Entry_ID 5583
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT (P41icf)'
_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
;
LTKCQEEVSHIPAVHPGSFR
PKCDENGNYLPLQCYGSIGY
CWCVFPNGTEVPNTRSRGHH
NCSES
;
_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 65
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'all disulfide bound'
_Entity.Src_method .
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 7246
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date 2015-01-28
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 1ICF . "Crystal Structure Of Mhc Class Ii Associated P41 Ii Fragment In Complex With Cathepsin L" . . . . . 100.00 65 100.00 100.00 4.05e-40 . . . . 5583 1
2 no PDB 1L3H . "Nmr Structure Of P41icf, A Potent Inhibitor Of Human Cathepsin L" . . . . . 98.46 65 100.00 100.00 2.26e-39 . . . . 5583 1
3 no DBJ BAG60210 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 296 100.00 100.00 3.47e-40 . . . . 5583 1
4 no GB AAA35996 . "protein 41, partial [Homo sapiens]" . . . . . 100.00 71 100.00 100.00 3.77e-40 . . . . 5583 1
5 no GB EAW61731 . "CD74 antigen (invariant polypeptide of major histocompatibility complex, class II antigen-associated), isoform CRA_c [Homo sapi" . . . . . 100.00 296 100.00 100.00 3.47e-40 . . . . 5583 1
6 no REF NP_001020330 . "HLA class II histocompatibility antigen gamma chain isoform a [Homo sapiens]" . . . . . 100.00 296 100.00 100.00 3.47e-40 . . . . 5583 1
7 no REF XP_003266686 . "PREDICTED: HLA class II histocompatibility antigen gamma chain isoform 2 [Nomascus leucogenys]" . . . . . 100.00 296 100.00 100.00 3.23e-40 . . . . 5583 1
8 no REF XP_003829068 . "PREDICTED: HLA class II histocompatibility antigen gamma chain isoform X1 [Pan paniscus]" . . . . . 100.00 296 100.00 100.00 3.47e-40 . . . . 5583 1
9 no REF XP_004042860 . "PREDICTED: HLA class II histocompatibility antigen gamma chain isoform 2 [Gorilla gorilla gorilla]" . . . . . 100.00 296 98.46 98.46 1.97e-39 . . . . 5583 1
10 no REF XP_008986092 . "PREDICTED: HLA class II histocompatibility antigen gamma chain isoform X1 [Callithrix jacchus]" . . . . . 100.00 280 98.46 98.46 7.69e-41 . . . . 5583 1
11 no SP P04233 . "RecName: Full=HLA class II histocompatibility antigen gamma chain; AltName: Full=HLA-DR antigens-associated invariant chain; Al" . . . . . 100.00 296 100.00 100.00 3.47e-40 . . . . 5583 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT (P41icf)' common 5583 1
'P41 fragment' abbreviation 5583 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 . LEU . 5583 1
2 . THR . 5583 1
3 . LYS . 5583 1
4 . CYS . 5583 1
5 . GLN . 5583 1
6 . GLU . 5583 1
7 . GLU . 5583 1
8 . VAL . 5583 1
9 . SER . 5583 1
10 . HIS . 5583 1
11 . ILE . 5583 1
12 . PRO . 5583 1
13 . ALA . 5583 1
14 . VAL . 5583 1
15 . HIS . 5583 1
16 . PRO . 5583 1
17 . GLY . 5583 1
18 . SER . 5583 1
19 . PHE . 5583 1
20 . ARG . 5583 1
21 . PRO . 5583 1
22 . LYS . 5583 1
23 . CYS . 5583 1
24 . ASP . 5583 1
25 . GLU . 5583 1
26 . ASN . 5583 1
27 . GLY . 5583 1
28 . ASN . 5583 1
29 . TYR . 5583 1
30 . LEU . 5583 1
31 . PRO . 5583 1
32 . LEU . 5583 1
33 . GLN . 5583 1
34 . CYS . 5583 1
35 . TYR . 5583 1
36 . GLY . 5583 1
37 . SER . 5583 1
38 . ILE . 5583 1
39 . GLY . 5583 1
40 . TYR . 5583 1
41 . CYS . 5583 1
42 . TRP . 5583 1
43 . CYS . 5583 1
44 . VAL . 5583 1
45 . PHE . 5583 1
46 . PRO . 5583 1
47 . ASN . 5583 1
48 . GLY . 5583 1
49 . THR . 5583 1
50 . GLU . 5583 1
51 . VAL . 5583 1
52 . PRO . 5583 1
53 . ASN . 5583 1
54 . THR . 5583 1
55 . ARG . 5583 1
56 . SER . 5583 1
57 . ARG . 5583 1
58 . GLY . 5583 1
59 . HIS . 5583 1
60 . HIS . 5583 1
61 . ASN . 5583 1
62 . CYS . 5583 1
63 . SER . 5583 1
64 . GLU . 5583 1
65 . SER . 5583 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
. LEU 1 1 5583 1
. THR 2 2 5583 1
. LYS 3 3 5583 1
. CYS 4 4 5583 1
. GLN 5 5 5583 1
. GLU 6 6 5583 1
. GLU 7 7 5583 1
. VAL 8 8 5583 1
. SER 9 9 5583 1
. HIS 10 10 5583 1
. ILE 11 11 5583 1
. PRO 12 12 5583 1
. ALA 13 13 5583 1
. VAL 14 14 5583 1
. HIS 15 15 5583 1
. PRO 16 16 5583 1
. GLY 17 17 5583 1
. SER 18 18 5583 1
. PHE 19 19 5583 1
. ARG 20 20 5583 1
. PRO 21 21 5583 1
. LYS 22 22 5583 1
. CYS 23 23 5583 1
. ASP 24 24 5583 1
. GLU 25 25 5583 1
. ASN 26 26 5583 1
. GLY 27 27 5583 1
. ASN 28 28 5583 1
. TYR 29 29 5583 1
. LEU 30 30 5583 1
. PRO 31 31 5583 1
. LEU 32 32 5583 1
. GLN 33 33 5583 1
. CYS 34 34 5583 1
. TYR 35 35 5583 1
. GLY 36 36 5583 1
. SER 37 37 5583 1
. ILE 38 38 5583 1
. GLY 39 39 5583 1
. TYR 40 40 5583 1
. CYS 41 41 5583 1
. TRP 42 42 5583 1
. CYS 43 43 5583 1
. VAL 44 44 5583 1
. PHE 45 45 5583 1
. PRO 46 46 5583 1
. ASN 47 47 5583 1
. GLY 48 48 5583 1
. THR 49 49 5583 1
. GLU 50 50 5583 1
. VAL 51 51 5583 1
. PRO 52 52 5583 1
. ASN 53 53 5583 1
. THR 54 54 5583 1
. ARG 55 55 5583 1
. SER 56 56 5583 1
. ARG 57 57 5583 1
. GLY 58 58 5583 1
. HIS 59 59 5583 1
. HIS 60 60 5583 1
. ASN 61 61 5583 1
. CYS 62 62 5583 1
. SER 63 63 5583 1
. GLU 64 64 5583 1
. SER 65 65 5583 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 5583
_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 $P41icf . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5583 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 5583
_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 $P41icf . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5583 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 5583
_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 'MHC CLASS II-ASSOCIATED P41 INVARIANT CHAIN FRAGMENT (P41icf)' . . . 1 $P41icf . . 1 . . mM . . . . 5583 1
2 phosphate_buffer . . . . . . . 20 . . mM . . . . 5583 1
3 NaN3 . . . . . . . 0.01 . . mM . . . . 5583 1
4 H20 . . . . . . . 85 . . % . . . . 5583 1
5 D2O . . . . . . . 15 . . % . . . . 5583 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 5583
_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 5.7 0.2 n/a 5583 1
temperature 288 0.1 K 5583 1
pressure 1 . atm 5583 1
stop_
save_
############################
# Computer software used #
############################
save_NMRPipe
_Software.Sf_category software
_Software.Sf_framecode NMRPipe
_Software.Entry_ID 5583
_Software.ID 1
_Software.Name NMRPipe
_Software.Version .
_Software.Details Delaglio
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 5583 1
stop_
save_
save_NMRview
_Software.Sf_category software
_Software.Sf_framecode NMRview
_Software.Entry_ID 5583
_Software.ID 2
_Software.Name NMRview
_Software.Version .
_Software.Details Johnson
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 5583 2
stop_
save_
save_DYANA
_Software.Sf_category software
_Software.Sf_framecode DYANA
_Software.Entry_ID 5583
_Software.ID 3
_Software.Name DYANA
_Software.Version 1.5
_Software.Details Guntert
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 5583 3
stop_
save_
save_AMBER
_Software.Sf_category software
_Software.Sf_framecode AMBER
_Software.Entry_ID 5583
_Software.ID 4
_Software.Name AMBER
_Software.Version 5.0
_Software.Details Case
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 5583 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 5583
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DRX
_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 5583
_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 DRX . 600 . . . 5583 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 5583
_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 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5583 1
2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5583 1
3 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5583 1
stop_
save_
save_NMR_spec_expt__0_1
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1
_NMR_spec_expt.Entry_ID 5583
_NMR_spec_expt.ID 1
_NMR_spec_expt.Name DQF-COSY
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
save_
save_NMR_spec_expt__0_2
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2
_NMR_spec_expt.Entry_ID 5583
_NMR_spec_expt.ID 2
_NMR_spec_expt.Name '2D TOCSY'
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
save_
save_NMR_spec_expt__0_3
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3
_NMR_spec_expt.Entry_ID 5583
_NMR_spec_expt.ID 3
_NMR_spec_expt.Name '2D NOESY'
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
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 5583
_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 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5583 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 5583
_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 $sample_1 . 5583 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 1 1 LEU HA H 1 4.18 . . 1 . . . . . . . . 5583 1
2 . 1 1 1 1 LEU HB2 H 1 1.76 . . 1 . . . . . . . . 5583 1
3 . 1 1 1 1 LEU HD11 H 1 0.82 . . 1 . . . . . . . . 5583 1
4 . 1 1 1 1 LEU HD12 H 1 0.82 . . 1 . . . . . . . . 5583 1
5 . 1 1 1 1 LEU HD13 H 1 0.82 . . 1 . . . . . . . . 5583 1
6 . 1 1 1 1 LEU HG H 1 1.67 . . 1 . . . . . . . . 5583 1
7 . 1 1 2 2 THR H H 1 8.73 . . 1 . . . . . . . . 5583 1
8 . 1 1 2 2 THR HA H 1 4.47 . . 1 . . . . . . . . 5583 1
9 . 1 1 2 2 THR HB H 1 4.73 . . 1 . . . . . . . . 5583 1
10 . 1 1 2 2 THR HG21 H 1 1.20 . . 1 . . . . . . . . 5583 1
11 . 1 1 2 2 THR HG22 H 1 1.20 . . 1 . . . . . . . . 5583 1
12 . 1 1 2 2 THR HG23 H 1 1.20 . . 1 . . . . . . . . 5583 1
13 . 1 1 3 3 LYS H H 1 8.8 . . 1 . . . . . . . . 5583 1
14 . 1 1 3 3 LYS HA H 1 4.02 . . 1 . . . . . . . . 5583 1
15 . 1 1 3 3 LYS HB2 H 1 1.96 . . 1 . . . . . . . . 5583 1
16 . 1 1 3 3 LYS HG2 H 1 1.67 . . 1 . . . . . . . . 5583 1
17 . 1 1 3 3 LYS HG3 H 1 1.57 . . 1 . . . . . . . . 5583 1
18 . 1 1 3 3 LYS HD2 H 1 1.81 . . 1 . . . . . . . . 5583 1
19 . 1 1 3 3 LYS HE2 H 1 3.08 . . 1 . . . . . . . . 5583 1
20 . 1 1 3 3 LYS HZ1 H 1 7.54 . . 1 . . . . . . . . 5583 1
21 . 1 1 3 3 LYS HZ2 H 1 7.54 . . 1 . . . . . . . . 5583 1
22 . 1 1 3 3 LYS HZ3 H 1 7.54 . . 1 . . . . . . . . 5583 1
23 . 1 1 4 4 CYS H H 1 8.69 . . 1 . . . . . . . . 5583 1
24 . 1 1 4 4 CYS HA H 1 3.49 . . 1 . . . . . . . . 5583 1
25 . 1 1 4 4 CYS HB2 H 1 2.47 . . 1 . . . . . . . . 5583 1
26 . 1 1 4 4 CYS HB3 H 1 1.16 . . 1 . . . . . . . . 5583 1
27 . 1 1 5 5 GLN H H 1 7.41 . . 1 . . . . . . . . 5583 1
28 . 1 1 5 5 GLN HA H 1 3.72 . . 1 . . . . . . . . 5583 1
29 . 1 1 5 5 GLN HB2 H 1 2.22 . . 1 . . . . . . . . 5583 1
30 . 1 1 5 5 GLN HG2 H 1 2.32 . . 1 . . . . . . . . 5583 1
31 . 1 1 5 5 GLN HE21 H 1 7.59 . . 1 . . . . . . . . 5583 1
32 . 1 1 5 5 GLN HE22 H 1 6.84 . . 1 . . . . . . . . 5583 1
33 . 1 1 6 6 GLU H H 1 8.8 . . 1 . . . . . . . . 5583 1
34 . 1 1 6 6 GLU HA H 1 3.92 . . 1 . . . . . . . . 5583 1
35 . 1 1 6 6 GLU HB2 H 1 2.14 . . 1 . . . . . . . . 5583 1
36 . 1 1 6 6 GLU HG2 H 1 2.44 . . 1 . . . . . . . . 5583 1
37 . 1 1 6 6 GLU HG3 H 1 2.36 . . 1 . . . . . . . . 5583 1
38 . 1 1 7 7 GLU H H 1 8.14 . . 1 . . . . . . . . 5583 1
39 . 1 1 7 7 GLU HA H 1 4.05 . . 1 . . . . . . . . 5583 1
40 . 1 1 7 7 GLU HB2 H 1 2.28 . . 1 . . . . . . . . 5583 1
41 . 1 1 7 7 GLU HB3 H 1 2.07 . . 1 . . . . . . . . 5583 1
42 . 1 1 7 7 GLU HG2 H 1 2.65 . . 1 . . . . . . . . 5583 1
43 . 1 1 7 7 GLU HG3 H 1 2.39 . . 1 . . . . . . . . 5583 1
44 . 1 1 8 8 VAL H H 1 7.95 . . 1 . . . . . . . . 5583 1
45 . 1 1 8 8 VAL HA H 1 3.65 . . 1 . . . . . . . . 5583 1
46 . 1 1 8 8 VAL HB H 1 2.05 . . 1 . . . . . . . . 5583 1
47 . 1 1 8 8 VAL HG11 H 1 1.01 . . 1 . . . . . . . . 5583 1
48 . 1 1 8 8 VAL HG12 H 1 1.01 . . 1 . . . . . . . . 5583 1
49 . 1 1 8 8 VAL HG13 H 1 1.01 . . 1 . . . . . . . . 5583 1
50 . 1 1 8 8 VAL HG21 H 1 0.86 . . 1 . . . . . . . . 5583 1
51 . 1 1 8 8 VAL HG22 H 1 0.86 . . 1 . . . . . . . . 5583 1
52 . 1 1 8 8 VAL HG23 H 1 0.86 . . 1 . . . . . . . . 5583 1
53 . 1 1 9 9 SER H H 1 7.71 . . 1 . . . . . . . . 5583 1
54 . 1 1 9 9 SER HA H 1 4.25 . . 1 . . . . . . . . 5583 1
55 . 1 1 9 9 SER HB2 H 1 3.81 . . 1 . . . . . . . . 5583 1
56 . 1 1 10 10 HIS H H 1 7.66 . . 1 . . . . . . . . 5583 1
57 . 1 1 10 10 HIS HA H 1 4.75 . . 1 . . . . . . . . 5583 1
58 . 1 1 10 10 HIS HB2 H 1 3.42 . . 1 . . . . . . . . 5583 1
59 . 1 1 10 10 HIS HB3 H 1 3.17 . . 1 . . . . . . . . 5583 1
60 . 1 1 10 10 HIS HD2 H 1 7.28 . . 1 . . . . . . . . 5583 1
61 . 1 1 10 10 HIS HE1 H 1 8.56 . . 1 . . . . . . . . 5583 1
62 . 1 1 11 11 ILE H H 1 7.8 . . 1 . . . . . . . . 5583 1
63 . 1 1 11 11 ILE HA H 1 4.45 . . 1 . . . . . . . . 5583 1
64 . 1 1 11 11 ILE HB H 1 1.75 . . 1 . . . . . . . . 5583 1
65 . 1 1 11 11 ILE HG21 H 1 0.88 . . 1 . . . . . . . . 5583 1
66 . 1 1 11 11 ILE HG22 H 1 0.88 . . 1 . . . . . . . . 5583 1
67 . 1 1 11 11 ILE HG23 H 1 0.88 . . 1 . . . . . . . . 5583 1
68 . 1 1 11 11 ILE HG12 H 1 1.15 . . 1 . . . . . . . . 5583 1
69 . 1 1 11 11 ILE HD11 H 1 0.86 . . 1 . . . . . . . . 5583 1
70 . 1 1 11 11 ILE HD12 H 1 0.86 . . 1 . . . . . . . . 5583 1
71 . 1 1 11 11 ILE HD13 H 1 0.86 . . 1 . . . . . . . . 5583 1
72 . 1 1 12 12 PRO HA H 1 4.35 . . 1 . . . . . . . . 5583 1
73 . 1 1 12 12 PRO HB2 H 1 2.3 . . 1 . . . . . . . . 5583 1
74 . 1 1 12 12 PRO HB3 H 1 1.98 . . 1 . . . . . . . . 5583 1
75 . 1 1 12 12 PRO HG2 H 1 2.08 . . 1 . . . . . . . . 5583 1
76 . 1 1 12 12 PRO HD2 H 1 3.86 . . 1 . . . . . . . . 5583 1
77 . 1 1 13 13 ALA H H 1 8.26 . . 1 . . . . . . . . 5583 1
78 . 1 1 13 13 ALA HA H 1 4.1 . . 1 . . . . . . . . 5583 1
79 . 1 1 13 13 ALA HB1 H 1 1.37 . . 1 . . . . . . . . 5583 1
80 . 1 1 13 13 ALA HB2 H 1 1.37 . . 1 . . . . . . . . 5583 1
81 . 1 1 13 13 ALA HB3 H 1 1.37 . . 1 . . . . . . . . 5583 1
82 . 1 1 14 14 VAL H H 1 7.81 . . 1 . . . . . . . . 5583 1
83 . 1 1 14 14 VAL HA H 1 3.95 . . 1 . . . . . . . . 5583 1
84 . 1 1 14 14 VAL HB H 1 1.98 . . 1 . . . . . . . . 5583 1
85 . 1 1 14 14 VAL HG11 H 1 0.84 . . 1 . . . . . . . . 5583 1
86 . 1 1 14 14 VAL HG12 H 1 0.84 . . 1 . . . . . . . . 5583 1
87 . 1 1 14 14 VAL HG13 H 1 0.84 . . 1 . . . . . . . . 5583 1
88 . 1 1 14 14 VAL HG21 H 1 0.77 . . 1 . . . . . . . . 5583 1
89 . 1 1 14 14 VAL HG22 H 1 0.77 . . 1 . . . . . . . . 5583 1
90 . 1 1 14 14 VAL HG23 H 1 0.77 . . 1 . . . . . . . . 5583 1
91 . 1 1 15 15 HIS H H 1 8.43 . . 1 . . . . . . . . 5583 1
92 . 1 1 15 15 HIS HA H 1 5.03 . . 1 . . . . . . . . 5583 1
93 . 1 1 15 15 HIS HB2 H 1 3.21 . . 1 . . . . . . . . 5583 1
94 . 1 1 15 15 HIS HB3 H 1 3.12 . . 1 . . . . . . . . 5583 1
95 . 1 1 15 15 HIS HD2 H 1 7.36 . . 1 . . . . . . . . 5583 1
96 . 1 1 15 15 HIS HE1 H 1 8.67 . . 1 . . . . . . . . 5583 1
97 . 1 1 16 16 PRO HA H 1 4.37 . . 1 . . . . . . . . 5583 1
98 . 1 1 16 16 PRO HB2 H 1 2.31 . . 1 . . . . . . . . 5583 1
99 . 1 1 16 16 PRO HB3 H 1 1.97 . . 1 . . . . . . . . 5583 1
100 . 1 1 16 16 PRO HG2 H 1 2.15 . . 1 . . . . . . . . 5583 1
101 . 1 1 16 16 PRO HG3 H 1 2.04 . . 1 . . . . . . . . 5583 1
102 . 1 1 16 16 PRO HD2 H 1 3.59 . . 1 . . . . . . . . 5583 1
103 . 1 1 17 17 GLY H H 1 8.84 . . 1 . . . . . . . . 5583 1
104 . 1 1 17 17 GLY HA2 H 1 4.1 . . 1 . . . . . . . . 5583 1
105 . 1 1 17 17 GLY HA3 H 1 4.01 . . 1 . . . . . . . . 5583 1
106 . 1 1 18 18 SER H H 1 7.99 . . 1 . . . . . . . . 5583 1
107 . 1 1 18 18 SER HA H 1 4.66 . . 1 . . . . . . . . 5583 1
108 . 1 1 18 18 SER HB2 H 1 3.88 . . 1 . . . . . . . . 5583 1
109 . 1 1 19 19 PHE H H 1 8.55 . . 1 . . . . . . . . 5583 1
110 . 1 1 19 19 PHE HA H 1 4.29 . . 1 . . . . . . . . 5583 1
111 . 1 1 19 19 PHE HB2 H 1 2.54 . . 1 . . . . . . . . 5583 1
112 . 1 1 19 19 PHE HB3 H 1 2.36 . . 1 . . . . . . . . 5583 1
113 . 1 1 19 19 PHE HD1 H 1 7.11 . . 1 . . . . . . . . 5583 1
114 . 1 1 19 19 PHE HE1 H 1 7.38 . . 1 . . . . . . . . 5583 1
115 . 1 1 19 19 PHE HZ H 1 6.93 . . 1 . . . . . . . . 5583 1
116 . 1 1 20 20 ARG H H 1 7.62 . . 1 . . . . . . . . 5583 1
117 . 1 1 20 20 ARG HA H 1 4.35 . . 1 . . . . . . . . 5583 1
118 . 1 1 20 20 ARG HB2 H 1 1.2 . . 1 . . . . . . . . 5583 1
119 . 1 1 20 20 ARG HG2 H 1 1.57 . . 1 . . . . . . . . 5583 1
120 . 1 1 20 20 ARG HG3 H 1 1.42 . . 1 . . . . . . . . 5583 1
121 . 1 1 20 20 ARG HD2 H 1 3.14 . . 1 . . . . . . . . 5583 1
122 . 1 1 20 20 ARG HD3 H 1 3.04 . . 1 . . . . . . . . 5583 1
123 . 1 1 20 20 ARG HE H 1 7.15 . . 1 . . . . . . . . 5583 1
124 . 1 1 21 21 PRO HA H 1 4.37 . . 1 . . . . . . . . 5583 1
125 . 1 1 21 21 PRO HB2 H 1 2.31 . . 1 . . . . . . . . 5583 1
126 . 1 1 21 21 PRO HB3 H 1 2.15 . . 1 . . . . . . . . 5583 1
127 . 1 1 21 21 PRO HG2 H 1 1.95 . . 1 . . . . . . . . 5583 1
128 . 1 1 21 21 PRO HD2 H 1 3.25 . . 1 . . . . . . . . 5583 1
129 . 1 1 22 22 LYS H H 1 8.95 . . 1 . . . . . . . . 5583 1
130 . 1 1 22 22 LYS HA H 1 4.54 . . 1 . . . . . . . . 5583 1
131 . 1 1 22 22 LYS HB2 H 1 1.83 . . 1 . . . . . . . . 5583 1
132 . 1 1 22 22 LYS HG2 H 1 1.56 . . 1 . . . . . . . . 5583 1
133 . 1 1 22 22 LYS HG3 H 1 1.42 . . 1 . . . . . . . . 5583 1
134 . 1 1 22 22 LYS HD2 H 1 1.70 . . 1 . . . . . . . . 5583 1
135 . 1 1 22 22 LYS HE2 H 1 2.99 . . 1 . . . . . . . . 5583 1
136 . 1 1 22 22 LYS HZ1 H 1 7.52 . . 1 . . . . . . . . 5583 1
137 . 1 1 22 22 LYS HZ2 H 1 7.52 . . 1 . . . . . . . . 5583 1
138 . 1 1 22 22 LYS HZ3 H 1 7.52 . . 1 . . . . . . . . 5583 1
139 . 1 1 23 23 CYS H H 1 8.6 . . 1 . . . . . . . . 5583 1
140 . 1 1 23 23 CYS HA H 1 5.26 . . 1 . . . . . . . . 5583 1
141 . 1 1 23 23 CYS HB2 H 1 2.71 . . 1 . . . . . . . . 5583 1
142 . 1 1 23 23 CYS HB3 H 1 2.49 . . 1 . . . . . . . . 5583 1
143 . 1 1 24 24 ASP H H 1 9.08 . . 1 . . . . . . . . 5583 1
144 . 1 1 24 24 ASP HA H 1 4.64 . . 1 . . . . . . . . 5583 1
145 . 1 1 24 24 ASP HB2 H 1 3.33 . . 1 . . . . . . . . 5583 1
146 . 1 1 24 24 ASP HB3 H 1 2.62 . . 1 . . . . . . . . 5583 1
147 . 1 1 25 25 GLU H H 1 8.71 . . 1 . . . . . . . . 5583 1
148 . 1 1 25 25 GLU HA H 1 4.09 . . 1 . . . . . . . . 5583 1
149 . 1 1 25 25 GLU HB2 H 1 2.07 . . 1 . . . . . . . . 5583 1
150 . 1 1 25 25 GLU HG2 H 1 2.44 . . 1 . . . . . . . . 5583 1
151 . 1 1 26 26 ASN H H 1 8.04 . . 1 . . . . . . . . 5583 1
152 . 1 1 26 26 ASN HA H 1 4.81 . . 1 . . . . . . . . 5583 1
153 . 1 1 26 26 ASN HB2 H 1 2.91 . . 1 . . . . . . . . 5583 1
154 . 1 1 26 26 ASN HB3 H 1 2.69 . . 1 . . . . . . . . 5583 1
155 . 1 1 26 26 ASN HD21 H 1 7.82 . . 1 . . . . . . . . 5583 1
156 . 1 1 26 26 ASN HD22 H 1 6.94 . . 1 . . . . . . . . 5583 1
157 . 1 1 27 27 GLY H H 1 8.14 . . 1 . . . . . . . . 5583 1
158 . 1 1 27 27 GLY HA2 H 1 4.2 . . 1 . . . . . . . . 5583 1
159 . 1 1 27 27 GLY HA3 H 1 3.36 . . 1 . . . . . . . . 5583 1
160 . 1 1 28 28 ASN H H 1 8.73 . . 1 . . . . . . . . 5583 1
161 . 1 1 28 28 ASN HA H 1 4.85 . . 1 . . . . . . . . 5583 1
162 . 1 1 28 28 ASN HB2 H 1 2.97 . . 1 . . . . . . . . 5583 1
163 . 1 1 28 28 ASN HB3 H 1 2.75 . . 1 . . . . . . . . 5583 1
164 . 1 1 28 28 ASN HD21 H 1 8.44 . . 1 . . . . . . . . 5583 1
165 . 1 1 28 28 ASN HD22 H 1 7.27 . . 1 . . . . . . . . 5583 1
166 . 1 1 29 29 TYR H H 1 8.79 . . 1 . . . . . . . . 5583 1
167 . 1 1 29 29 TYR HA H 1 4.47 . . 1 . . . . . . . . 5583 1
168 . 1 1 29 29 TYR HB2 H 1 2.8 . . 1 . . . . . . . . 5583 1
169 . 1 1 29 29 TYR HB3 H 1 2.58 . . 1 . . . . . . . . 5583 1
170 . 1 1 29 29 TYR HD1 H 1 7.15 . . 1 . . . . . . . . 5583 1
171 . 1 1 29 29 TYR HE1 H 1 6.62 . . 1 . . . . . . . . 5583 1
172 . 1 1 30 30 LEU H H 1 7.93 . . 1 . . . . . . . . 5583 1
173 . 1 1 30 30 LEU HA H 1 4.46 . . 1 . . . . . . . . 5583 1
174 . 1 1 30 30 LEU HB2 H 1 1.62 . . 1 . . . . . . . . 5583 1
175 . 1 1 30 30 LEU HD11 H 1 0.92 . . 1 . . . . . . . . 5583 1
176 . 1 1 30 30 LEU HD12 H 1 0.92 . . 1 . . . . . . . . 5583 1
177 . 1 1 30 30 LEU HD13 H 1 0.92 . . 1 . . . . . . . . 5583 1
178 . 1 1 30 30 LEU HD21 H 1 0.84 . . 1 . . . . . . . . 5583 1
179 . 1 1 30 30 LEU HD22 H 1 0.84 . . 1 . . . . . . . . 5583 1
180 . 1 1 30 30 LEU HD23 H 1 0.84 . . 1 . . . . . . . . 5583 1
181 . 1 1 30 30 LEU HG H 1 1.47 . . 1 . . . . . . . . 5583 1
182 . 1 1 31 31 PRO HA H 1 4.17 . . 1 . . . . . . . . 5583 1
183 . 1 1 31 31 PRO HB2 H 1 2.32 . . 1 . . . . . . . . 5583 1
184 . 1 1 31 31 PRO HB3 H 1 1.77 . . 1 . . . . . . . . 5583 1
185 . 1 1 31 31 PRO HG2 H 1 2.01 . . 1 . . . . . . . . 5583 1
186 . 1 1 31 31 PRO HD2 H 1 3.85 . . 1 . . . . . . . . 5583 1
187 . 1 1 31 31 PRO HD3 H 1 3.69 . . 1 . . . . . . . . 5583 1
188 . 1 1 32 32 LEU H H 1 6.81 . . 1 . . . . . . . . 5583 1
189 . 1 1 32 32 LEU HA H 1 4.78 . . 1 . . . . . . . . 5583 1
190 . 1 1 32 32 LEU HB2 H 1 1.63 . . 1 . . . . . . . . 5583 1
191 . 1 1 32 32 LEU HD11 H 1 0.62 . . 1 . . . . . . . . 5583 1
192 . 1 1 32 32 LEU HD12 H 1 0.62 . . 1 . . . . . . . . 5583 1
193 . 1 1 32 32 LEU HD13 H 1 0.62 . . 1 . . . . . . . . 5583 1
194 . 1 1 32 32 LEU HD21 H 1 0.27 . . 1 . . . . . . . . 5583 1
195 . 1 1 32 32 LEU HD22 H 1 0.27 . . 1 . . . . . . . . 5583 1
196 . 1 1 32 32 LEU HD23 H 1 0.27 . . 1 . . . . . . . . 5583 1
197 . 1 1 32 32 LEU HG H 1 1.09 . . 1 . . . . . . . . 5583 1
198 . 1 1 33 33 GLN H H 1 8.55 . . 1 . . . . . . . . 5583 1
199 . 1 1 33 33 GLN HA H 1 4.17 . . 1 . . . . . . . . 5583 1
200 . 1 1 33 33 GLN HB2 H 1 1.78 . . 1 . . . . . . . . 5583 1
201 . 1 1 33 33 GLN HB3 H 1 0.33 . . 1 . . . . . . . . 5583 1
202 . 1 1 33 33 GLN HG2 H 1 2.32 . . 1 . . . . . . . . 5583 1
203 . 1 1 33 33 GLN HG3 H 1 2.16 . . 1 . . . . . . . . 5583 1
204 . 1 1 33 33 GLN HE21 H 1 8.85 . . 1 . . . . . . . . 5583 1
205 . 1 1 33 33 GLN HE22 H 1 8.18 . . 1 . . . . . . . . 5583 1
206 . 1 1 34 34 CYS H H 1 8.47 . . 1 . . . . . . . . 5583 1
207 . 1 1 34 34 CYS HA H 1 4.85 . . 1 . . . . . . . . 5583 1
208 . 1 1 34 34 CYS HB2 H 1 2.92 . . 1 . . . . . . . . 5583 1
209 . 1 1 34 34 CYS HB3 H 1 2.77 . . 1 . . . . . . . . 5583 1
210 . 1 1 35 35 TYR H H 1 8.37 . . 1 . . . . . . . . 5583 1
211 . 1 1 35 35 TYR HA H 1 5.15 . . 1 . . . . . . . . 5583 1
212 . 1 1 35 35 TYR HB2 H 1 3.41 . . 1 . . . . . . . . 5583 1
213 . 1 1 35 35 TYR HB3 H 1 3.27 . . 1 . . . . . . . . 5583 1
214 . 1 1 35 35 TYR HD1 H 1 7.35 . . 1 . . . . . . . . 5583 1
215 . 1 1 35 35 TYR HE1 H 1 6.90 . . 1 . . . . . . . . 5583 1
216 . 1 1 36 36 GLY H H 1 8.64 . . 1 . . . . . . . . 5583 1
217 . 1 1 36 36 GLY HA2 H 1 4.18 . . 1 . . . . . . . . 5583 1
218 . 1 1 36 36 GLY HA3 H 1 3.71 . . 1 . . . . . . . . 5583 1
219 . 1 1 37 37 SER H H 1 8.37 . . 1 . . . . . . . . 5583 1
220 . 1 1 37 37 SER HA H 1 4.22 . . 1 . . . . . . . . 5583 1
221 . 1 1 37 37 SER HB2 H 1 3.76 . . 1 . . . . . . . . 5583 1
222 . 1 1 38 38 ILE H H 1 7.34 . . 1 . . . . . . . . 5583 1
223 . 1 1 38 38 ILE HA H 1 4.36 . . 1 . . . . . . . . 5583 1
224 . 1 1 38 38 ILE HB H 1 2.0 . . 1 . . . . . . . . 5583 1
225 . 1 1 38 38 ILE HG21 H 1 0.87 . . 1 . . . . . . . . 5583 1
226 . 1 1 38 38 ILE HG22 H 1 0.87 . . 1 . . . . . . . . 5583 1
227 . 1 1 38 38 ILE HG23 H 1 0.87 . . 1 . . . . . . . . 5583 1
228 . 1 1 38 38 ILE HG12 H 1 1.48 . . 1 . . . . . . . . 5583 1
229 . 1 1 38 38 ILE HG13 H 1 1.09 . . 1 . . . . . . . . 5583 1
230 . 1 1 38 38 ILE HD11 H 1 0.75 . . 1 . . . . . . . . 5583 1
231 . 1 1 38 38 ILE HD12 H 1 0.75 . . 1 . . . . . . . . 5583 1
232 . 1 1 38 38 ILE HD13 H 1 0.75 . . 1 . . . . . . . . 5583 1
233 . 1 1 39 39 GLY H H 1 7.88 . . 1 . . . . . . . . 5583 1
234 . 1 1 39 39 GLY HA2 H 1 4.08 . . 1 . . . . . . . . 5583 1
235 . 1 1 39 39 GLY HA3 H 1 3.71 . . 1 . . . . . . . . 5583 1
236 . 1 1 40 40 TYR H H 1 7.78 . . 1 . . . . . . . . 5583 1
237 . 1 1 40 40 TYR HA H 1 4.83 . . 1 . . . . . . . . 5583 1
238 . 1 1 40 40 TYR HB2 H 1 2.99 . . 1 . . . . . . . . 5583 1
239 . 1 1 40 40 TYR HD1 H 1 6.96 . . 1 . . . . . . . . 5583 1
240 . 1 1 40 40 TYR HD2 H 1 6.78 . . 1 . . . . . . . . 5583 1
241 . 1 1 41 41 CYS H H 1 8.89 . . 1 . . . . . . . . 5583 1
242 . 1 1 41 41 CYS HA H 1 5.49 . . 1 . . . . . . . . 5583 1
243 . 1 1 41 41 CYS HB2 H 1 2.83 . . 1 . . . . . . . . 5583 1
244 . 1 1 41 41 CYS HB3 H 1 2.58 . . 1 . . . . . . . . 5583 1
245 . 1 1 42 42 TRP H H 1 9.39 . . 1 . . . . . . . . 5583 1
246 . 1 1 42 42 TRP HA H 1 5.32 . . 1 . . . . . . . . 5583 1
247 . 1 1 42 42 TRP HB2 H 1 3.12 . . 1 . . . . . . . . 5583 1
248 . 1 1 42 42 TRP HB3 H 1 3.06 . . 1 . . . . . . . . 5583 1
249 . 1 1 42 42 TRP HD1 H 1 6.76 . . 1 . . . . . . . . 5583 1
250 . 1 1 42 42 TRP HE1 H 1 9.86 . . 1 . . . . . . . . 5583 1
251 . 1 1 42 42 TRP HE3 H 1 6.36 . . 1 . . . . . . . . 5583 1
252 . 1 1 42 42 TRP HZ2 H 1 6.93 . . 1 . . . . . . . . 5583 1
253 . 1 1 42 42 TRP HZ3 H 1 6.21 . . 1 . . . . . . . . 5583 1
254 . 1 1 42 42 TRP HH2 H 1 6.75 . . 1 . . . . . . . . 5583 1
255 . 1 1 43 43 CYS H H 1 8.4 . . 1 . . . . . . . . 5583 1
256 . 1 1 43 43 CYS HA H 1 6.06 . . 1 . . . . . . . . 5583 1
257 . 1 1 43 43 CYS HB2 H 1 3.3 . . 1 . . . . . . . . 5583 1
258 . 1 1 43 43 CYS HB3 H 1 2.57 . . 1 . . . . . . . . 5583 1
259 . 1 1 44 44 VAL H H 1 9.29 . . 1 . . . . . . . . 5583 1
260 . 1 1 44 44 VAL HA H 1 5.24 . . 1 . . . . . . . . 5583 1
261 . 1 1 44 44 VAL HB H 1 1.87 . . 1 . . . . . . . . 5583 1
262 . 1 1 44 44 VAL HG11 H 1 0.78 . . 1 . . . . . . . . 5583 1
263 . 1 1 44 44 VAL HG12 H 1 0.78 . . 1 . . . . . . . . 5583 1
264 . 1 1 44 44 VAL HG13 H 1 0.78 . . 1 . . . . . . . . 5583 1
265 . 1 1 45 45 PHE H H 1 8.79 . . 1 . . . . . . . . 5583 1
266 . 1 1 45 45 PHE HA H 1 4.77 . . 1 . . . . . . . . 5583 1
267 . 1 1 45 45 PHE HB2 H 1 3.39 . . 1 . . . . . . . . 5583 1
268 . 1 1 45 45 PHE HB3 H 1 2.78 . . 1 . . . . . . . . 5583 1
269 . 1 1 45 45 PHE HD1 H 1 7.30 . . 1 . . . . . . . . 5583 1
270 . 1 1 45 45 PHE HE1 H 1 7.37 . . 1 . . . . . . . . 5583 1
271 . 1 1 45 45 PHE HZ H 1 7.10 . . 1 . . . . . . . . 5583 1
272 . 1 1 46 46 PRO HA H 1 4.63 . . 1 . . . . . . . . 5583 1
273 . 1 1 46 46 PRO HB2 H 1 2.49 . . 1 . . . . . . . . 5583 1
274 . 1 1 46 46 PRO HB3 H 1 1.97 . . 1 . . . . . . . . 5583 1
275 . 1 1 46 46 PRO HG2 H 1 2.23 . . 1 . . . . . . . . 5583 1
276 . 1 1 46 46 PRO HG3 H 1 2.11 . . 1 . . . . . . . . 5583 1
277 . 1 1 46 46 PRO HD2 H 1 4.11 . . 1 . . . . . . . . 5583 1
278 . 1 1 46 46 PRO HD3 H 1 3.98 . . 1 . . . . . . . . 5583 1
279 . 1 1 47 47 ASN H H 1 7.52 . . 1 . . . . . . . . 5583 1
280 . 1 1 47 47 ASN HA H 1 4.72 . . 1 . . . . . . . . 5583 1
281 . 1 1 47 47 ASN HB2 H 1 3.29 . . 1 . . . . . . . . 5583 1
282 . 1 1 47 47 ASN HB3 H 1 2.86 . . 1 . . . . . . . . 5583 1
283 . 1 1 47 47 ASN HD21 H 1 7.64 . . 1 . . . . . . . . 5583 1
284 . 1 1 47 47 ASN HD22 H 1 6.8 . . 1 . . . . . . . . 5583 1
285 . 1 1 48 48 GLY H H 1 8.69 . . 1 . . . . . . . . 5583 1
286 . 1 1 48 48 GLY HA2 H 1 3.22 . . 1 . . . . . . . . 5583 1
287 . 1 1 48 48 GLY HA3 H 1 2.16 . . 1 . . . . . . . . 5583 1
288 . 1 1 49 49 THR H H 1 7.68 . . 1 . . . . . . . . 5583 1
289 . 1 1 49 49 THR HA H 1 4.18 . . 1 . . . . . . . . 5583 1
290 . 1 1 49 49 THR HB H 1 4.3 . . 1 . . . . . . . . 5583 1
291 . 1 1 49 49 THR HG21 H 1 1.23 . . 1 . . . . . . . . 5583 1
292 . 1 1 49 49 THR HG22 H 1 1.23 . . 1 . . . . . . . . 5583 1
293 . 1 1 49 49 THR HG23 H 1 1.23 . . 1 . . . . . . . . 5583 1
294 . 1 1 50 50 GLU H H 1 8.6 . . 1 . . . . . . . . 5583 1
295 . 1 1 50 50 GLU HA H 1 4.37 . . 1 . . . . . . . . 5583 1
296 . 1 1 50 50 GLU HB2 H 1 1.8 . . 1 . . . . . . . . 5583 1
297 . 1 1 50 50 GLU HB3 H 1 1.71 . . 1 . . . . . . . . 5583 1
298 . 1 1 50 50 GLU HG2 H 1 2.22 . . 1 . . . . . . . . 5583 1
299 . 1 1 50 50 GLU HG3 H 1 2.03 . . 1 . . . . . . . . 5583 1
300 . 1 1 51 51 VAL H H 1 8.89 . . 1 . . . . . . . . 5583 1
301 . 1 1 51 51 VAL HA H 1 3.9 . . 1 . . . . . . . . 5583 1
302 . 1 1 51 51 VAL HB H 1 1.54 . . 1 . . . . . . . . 5583 1
303 . 1 1 51 51 VAL HG11 H 1 0.74 . . 1 . . . . . . . . 5583 1
304 . 1 1 51 51 VAL HG12 H 1 0.74 . . 1 . . . . . . . . 5583 1
305 . 1 1 51 51 VAL HG13 H 1 0.74 . . 1 . . . . . . . . 5583 1
306 . 1 1 51 51 VAL HG21 H 1 -0.37 . . 1 . . . . . . . . 5583 1
307 . 1 1 51 51 VAL HG22 H 1 -0.37 . . 1 . . . . . . . . 5583 1
308 . 1 1 51 51 VAL HG23 H 1 -0.37 . . 1 . . . . . . . . 5583 1
309 . 1 1 52 52 PRO HA H 1 4.25 . . 1 . . . . . . . . 5583 1
310 . 1 1 52 52 PRO HB2 H 1 2.3 . . 1 . . . . . . . . 5583 1
311 . 1 1 52 52 PRO HB3 H 1 1.86 . . 1 . . . . . . . . 5583 1
312 . 1 1 52 52 PRO HG2 H 1 2.16 . . 1 . . . . . . . . 5583 1
313 . 1 1 52 52 PRO HG3 H 1 2.03 . . 1 . . . . . . . . 5583 1
314 . 1 1 52 52 PRO HD2 H 1 4.31 . . 1 . . . . . . . . 5583 1
315 . 1 1 52 52 PRO HD3 H 1 3.77 . . 1 . . . . . . . . 5583 1
316 . 1 1 53 53 ASN H H 1 8.89 . . 1 . . . . . . . . 5583 1
317 . 1 1 53 53 ASN HA H 1 4.51 . . 1 . . . . . . . . 5583 1
318 . 1 1 53 53 ASN HB2 H 1 3.05 . . 1 . . . . . . . . 5583 1
319 . 1 1 53 53 ASN HB3 H 1 2.92 . . 1 . . . . . . . . 5583 1
320 . 1 1 53 53 ASN HD21 H 1 7.66 . . 1 . . . . . . . . 5583 1
321 . 1 1 53 53 ASN HD22 H 1 6.98 . . 1 . . . . . . . . 5583 1
322 . 1 1 54 54 THR H H 1 7.92 . . 1 . . . . . . . . 5583 1
323 . 1 1 54 54 THR HA H 1 4.65 . . 1 . . . . . . . . 5583 1
324 . 1 1 54 54 THR HB H 1 4.61 . . 1 . . . . . . . . 5583 1
325 . 1 1 54 54 THR HG21 H 1 1.03 . . 1 . . . . . . . . 5583 1
326 . 1 1 54 54 THR HG22 H 1 1.03 . . 1 . . . . . . . . 5583 1
327 . 1 1 54 54 THR HG23 H 1 1.03 . . 1 . . . . . . . . 5583 1
328 . 1 1 55 55 ARG H H 1 8.11 . . 1 . . . . . . . . 5583 1
329 . 1 1 55 55 ARG HA H 1 5.46 . . 1 . . . . . . . . 5583 1
330 . 1 1 55 55 ARG HB2 H 1 1.85 . . 1 . . . . . . . . 5583 1
331 . 1 1 55 55 ARG HG2 H 1 1.48 . . 1 . . . . . . . . 5583 1
332 . 1 1 55 55 ARG HD2 H 1 2.83 . . 1 . . . . . . . . 5583 1
333 . 1 1 55 55 ARG HD3 H 1 2.74 . . 1 . . . . . . . . 5583 1
334 . 1 1 55 55 ARG HE H 1 7.05 . . 1 . . . . . . . . 5583 1
335 . 1 1 56 56 SER H H 1 9.41 . . 1 . . . . . . . . 5583 1
336 . 1 1 56 56 SER HA H 1 4.77 . . 1 . . . . . . . . 5583 1
337 . 1 1 56 56 SER HB2 H 1 3.92 . . 1 . . . . . . . . 5583 1
338 . 1 1 56 56 SER HB3 H 1 3.84 . . 1 . . . . . . . . 5583 1
339 . 1 1 57 57 ARG H H 1 8.81 . . 1 . . . . . . . . 5583 1
340 . 1 1 57 57 ARG HA H 1 4.29 . . 1 . . . . . . . . 5583 1
341 . 1 1 57 57 ARG HB2 H 1 1.73 . . 1 . . . . . . . . 5583 1
342 . 1 1 57 57 ARG HB3 H 1 1.51 . . 1 . . . . . . . . 5583 1
343 . 1 1 57 57 ARG HG2 H 1 1.25 . . 1 . . . . . . . . 5583 1
344 . 1 1 57 57 ARG HG3 H 1 1.02 . . 1 . . . . . . . . 5583 1
345 . 1 1 57 57 ARG HD2 H 1 2.96 . . 1 . . . . . . . . 5583 1
346 . 1 1 57 57 ARG HE H 1 6.97 . . 1 . . . . . . . . 5583 1
347 . 1 1 58 58 GLY H H 1 8.18 . . 1 . . . . . . . . 5583 1
348 . 1 1 58 58 GLY HA2 H 1 4.03 . . 1 . . . . . . . . 5583 1
349 . 1 1 58 58 GLY HA3 H 1 3.99 . . 1 . . . . . . . . 5583 1
350 . 1 1 59 59 HIS H H 1 8.57 . . 1 . . . . . . . . 5583 1
351 . 1 1 59 59 HIS HA H 1 4.22 . . 1 . . . . . . . . 5583 1
352 . 1 1 59 59 HIS HB2 H 1 3.1 . . 1 . . . . . . . . 5583 1
353 . 1 1 59 59 HIS HB3 H 1 3.07 . . 1 . . . . . . . . 5583 1
354 . 1 1 59 59 HIS HD2 H 1 7.21 . . 1 . . . . . . . . 5583 1
355 . 1 1 59 59 HIS HE1 H 1 8.53 . . 1 . . . . . . . . 5583 1
356 . 1 1 60 60 HIS H H 1 7.35 . . 1 . . . . . . . . 5583 1
357 . 1 1 60 60 HIS HA H 1 4.67 . . 1 . . . . . . . . 5583 1
358 . 1 1 60 60 HIS HB2 H 1 3.35 . . 1 . . . . . . . . 5583 1
359 . 1 1 60 60 HIS HB3 H 1 3.12 . . 1 . . . . . . . . 5583 1
360 . 1 1 60 60 HIS HD2 H 1 7.27 . . 1 . . . . . . . . 5583 1
361 . 1 1 60 60 HIS HE1 H 1 8.60 . . 1 . . . . . . . . 5583 1
362 . 1 1 61 61 ASN H H 1 8.85 . . 1 . . . . . . . . 5583 1
363 . 1 1 61 61 ASN HA H 1 4.75 . . 1 . . . . . . . . 5583 1
364 . 1 1 61 61 ASN HB2 H 1 2.84 . . 1 . . . . . . . . 5583 1
365 . 1 1 61 61 ASN HB3 H 1 2.73 . . 1 . . . . . . . . 5583 1
366 . 1 1 61 61 ASN HD21 H 1 7.65 . . 1 . . . . . . . . 5583 1
367 . 1 1 61 61 ASN HD22 H 1 7.01 . . 1 . . . . . . . . 5583 1
368 . 1 1 62 62 CYS H H 1 8.71 . . 1 . . . . . . . . 5583 1
369 . 1 1 62 62 CYS HA H 1 4.92 . . 1 . . . . . . . . 5583 1
370 . 1 1 62 62 CYS HB2 H 1 3.25 . . 1 . . . . . . . . 5583 1
371 . 1 1 62 62 CYS HB3 H 1 2.55 . . 1 . . . . . . . . 5583 1
372 . 1 1 63 63 SER H H 1 8.55 . . 1 . . . . . . . . 5583 1
373 . 1 1 63 63 SER HA H 1 4.45 . . 1 . . . . . . . . 5583 1
374 . 1 1 63 63 SER HB2 H 1 3.87 . . 1 . . . . . . . . 5583 1
375 . 1 1 64 64 GLU H H 1 8.47 . . 1 . . . . . . . . 5583 1
376 . 1 1 64 64 GLU HA H 1 4.46 . . 1 . . . . . . . . 5583 1
377 . 1 1 64 64 GLU HB2 H 1 2.2 . . 1 . . . . . . . . 5583 1
378 . 1 1 64 64 GLU HB3 H 1 1.99 . . 1 . . . . . . . . 5583 1
379 . 1 1 64 64 GLU HG2 H 1 2.46 . . 1 . . . . . . . . 5583 1
380 . 1 1 65 65 SER H H 1 8.27 . . 1 . . . . . . . . 5583 1
381 . 1 1 65 65 SER HA H 1 4.42 . . 1 . . . . . . . . 5583 1
382 . 1 1 65 65 SER HB2 H 1 3.93 . . 1 . . . . . . . . 5583 1
383 . 1 1 65 65 SER HB3 H 1 3.89 . . 1 . . . . . . . . 5583 1
stop_
save_
########################
# Coupling constants #
########################
save_J_values_set_1
_Coupling_constant_list.Sf_category coupling_constants
_Coupling_constant_list.Sf_framecode J_values_set_1
_Coupling_constant_list.Entry_ID 5583
_Coupling_constant_list.ID 1
_Coupling_constant_list.Sample_condition_list_ID 1
_Coupling_constant_list.Sample_condition_list_label $sample_cond_1
_Coupling_constant_list.Spectrometer_frequency_1H 600
_Coupling_constant_list.Details .
_Coupling_constant_list.Text_data_format .
_Coupling_constant_list.Text_data .
loop_
_Coupling_constant_experiment.Experiment_ID
_Coupling_constant_experiment.Experiment_name
_Coupling_constant_experiment.Sample_ID
_Coupling_constant_experiment.Sample_label
_Coupling_constant_experiment.Sample_state
_Coupling_constant_experiment.Entry_ID
_Coupling_constant_experiment.Coupling_constant_list_ID
. . 1 $sample_1 . 5583 1
stop_
loop_
_Coupling_constant.ID
_Coupling_constant.Code
_Coupling_constant.Assembly_atom_ID_1
_Coupling_constant.Entity_assembly_ID_1
_Coupling_constant.Entity_ID_1
_Coupling_constant.Comp_index_ID_1
_Coupling_constant.Seq_ID_1
_Coupling_constant.Comp_ID_1
_Coupling_constant.Atom_ID_1
_Coupling_constant.Atom_type_1
_Coupling_constant.Atom_isotope_number_1
_Coupling_constant.Ambiguity_code_1
_Coupling_constant.Assembly_atom_ID_2
_Coupling_constant.Entity_assembly_ID_2
_Coupling_constant.Entity_ID_2
_Coupling_constant.Comp_index_ID_2
_Coupling_constant.Seq_ID_2
_Coupling_constant.Comp_ID_2
_Coupling_constant.Atom_ID_2
_Coupling_constant.Atom_type_2
_Coupling_constant.Atom_isotope_number_2
_Coupling_constant.Ambiguity_code_2
_Coupling_constant.Val
_Coupling_constant.Val_min
_Coupling_constant.Val_max
_Coupling_constant.Val_err
_Coupling_constant.Resonance_ID_1
_Coupling_constant.Resonance_ID_2
_Coupling_constant.Auth_entity_assembly_ID_1
_Coupling_constant.Auth_seq_ID_1
_Coupling_constant.Auth_comp_ID_1
_Coupling_constant.Auth_atom_ID_1
_Coupling_constant.Auth_entity_assembly_ID_2
_Coupling_constant.Auth_seq_ID_2
_Coupling_constant.Auth_comp_ID_2
_Coupling_constant.Auth_atom_ID_2
_Coupling_constant.Details
_Coupling_constant.Entry_ID
_Coupling_constant.Coupling_constant_list_ID
1 3JHNHA . 1 1 2 2 THR H H 1 . . 1 1 2 2 THR HA H 1 . 8.3 . . . . . . . . . . . . . . 5583 1
2 3JHNHA . 1 1 4 4 CYS H H 1 . . 1 1 4 4 CYS HA H 1 . 4.9 . . . . . . . . . . . . . . 5583 1
3 3JHNHA . 1 1 5 5 GLN H H 1 . . 1 1 5 5 GLN HA H 1 . 6.4 . . . . . . . . . . . . . . 5583 1
4 3JHNHA . 1 1 6 6 GLU H H 1 . . 1 1 6 6 GLU HA H 1 . 5.0 . . . . . . . . . . . . . . 5583 1
5 3JHNHA . 1 1 7 7 GLU H H 1 . . 1 1 7 7 GLU HA H 1 . 3.8 . . . . . . . . . . . . . . 5583 1
6 3JHNHA . 1 1 8 8 VAL H H 1 . . 1 1 8 8 VAL HA H 1 . 6.0 . . . . . . . . . . . . . . 5583 1
7 3JHNHA . 1 1 9 9 SER H H 1 . . 1 1 9 9 SER HA H 1 . 3.8 . . . . . . . . . . . . . . 5583 1
8 3JHNHA . 1 1 11 11 ILE H H 1 . . 1 1 11 11 ILE HA H 1 . 7.9 . . . . . . . . . . . . . . 5583 1
9 3JHNHA . 1 1 13 13 ALA H H 1 . . 1 1 13 13 ALA HA H 1 . 5.4 . . . . . . . . . . . . . . 5583 1
10 3JHNHA . 1 1 14 14 VAL H H 1 . . 1 1 14 14 VAL HA H 1 . 4.9 . . . . . . . . . . . . . . 5583 1
11 3JHNHA . 1 1 15 15 HIS H H 1 . . 1 1 15 15 HIS HA H 1 . 8.0 . . . . . . . . . . . . . . 5583 1
12 3JHNHA . 1 1 19 19 PHE H H 1 . . 1 1 19 19 PHE HA H 1 . 6.8 . . . . . . . . . . . . . . 5583 1
13 3JHNHA . 1 1 20 20 ARG H H 1 . . 1 1 20 20 ARG HA H 1 . 8.2 . . . . . . . . . . . . . . 5583 1
14 3JHNHA . 1 1 22 22 LYS H H 1 . . 1 1 22 22 LYS HA H 1 . 9.8 . . . . . . . . . . . . . . 5583 1
15 3JHNHA . 1 1 23 23 CYS H H 1 . . 1 1 23 23 CYS HA H 1 . 10.2 . . . . . . . . . . . . . . 5583 1
16 3JHNHA . 1 1 24 24 ASP H H 1 . . 1 1 24 24 ASP HA H 1 . 6.8 . . . . . . . . . . . . . . 5583 1
17 3JHNHA . 1 1 25 25 GLU H H 1 . . 1 1 25 25 GLU HA H 1 . 4.3 . . . . . . . . . . . . . . 5583 1
18 3JHNHA . 1 1 26 26 ASN H H 1 . . 1 1 26 26 ASN HA H 1 . 9.6 . . . . . . . . . . . . . . 5583 1
19 3JHNHA . 1 1 28 28 ASN H H 1 . . 1 1 28 28 ASN HA H 1 . 3.8 . . . . . . . . . . . . . . 5583 1
20 3JHNHA . 1 1 30 30 LEU H H 1 . . 1 1 30 30 LEU HA H 1 . 6.8 . . . . . . . . . . . . . . 5583 1
21 3JHNHA . 1 1 33 33 GLN H H 1 . . 1 1 33 33 GLN HA H 1 . 9.1 . . . . . . . . . . . . . . 5583 1
22 3JHNHA . 1 1 34 34 CYS H H 1 . . 1 1 34 34 CYS HA H 1 . 8.1 . . . . . . . . . . . . . . 5583 1
23 3JHNHA . 1 1 35 35 TYR H H 1 . . 1 1 35 35 TYR HA H 1 . 9.7 . . . . . . . . . . . . . . 5583 1
24 3JHNHA . 1 1 37 37 SER H H 1 . . 1 1 37 37 SER HA H 1 . 5.8 . . . . . . . . . . . . . . 5583 1
25 3JHNHA . 1 1 38 38 ILE H H 1 . . 1 1 38 38 ILE HA H 1 . 6.9 . . . . . . . . . . . . . . 5583 1
26 3JHNHA . 1 1 40 40 TYR H H 1 . . 1 1 40 40 TYR HA H 1 . 9.5 . . . . . . . . . . . . . . 5583 1
27 3JHNHA . 1 1 41 41 CYS H H 1 . . 1 1 41 41 CYS HA H 1 . 10.8 . . . . . . . . . . . . . . 5583 1
28 3JHNHA . 1 1 42 42 TRP H H 1 . . 1 1 42 42 TRP HA H 1 . 11.9 . . . . . . . . . . . . . . 5583 1
29 3JHNHA . 1 1 43 43 CYS H H 1 . . 1 1 43 43 CYS HA H 1 . 9.8 . . . . . . . . . . . . . . 5583 1
30 3JHNHA . 1 1 44 44 VAL H H 1 . . 1 1 44 44 VAL HA H 1 . 12.2 . . . . . . . . . . . . . . 5583 1
31 3JHNHA . 1 1 45 45 PHE H H 1 . . 1 1 45 45 PHE HA H 1 . 7.7 . . . . . . . . . . . . . . 5583 1
32 3JHNHA . 1 1 49 49 THR H H 1 . . 1 1 49 49 THR HA H 1 . 5.0 . . . . . . . . . . . . . . 5583 1
33 3JHNHA . 1 1 50 50 GLU H H 1 . . 1 1 50 50 GLU HA H 1 . 4.4 . . . . . . . . . . . . . . 5583 1
34 3JHNHA . 1 1 51 51 VAL H H 1 . . 1 1 51 51 VAL HA H 1 . 8.6 . . . . . . . . . . . . . . 5583 1
35 3JHNHA . 1 1 53 53 ASN H H 1 . . 1 1 53 53 ASN HA H 1 . 6.8 . . . . . . . . . . . . . . 5583 1
36 3JHNHA . 1 1 55 55 ARG H H 1 . . 1 1 55 55 ARG HA H 1 . 7.9 . . . . . . . . . . . . . . 5583 1
37 3JHNHA . 1 1 57 57 ARG H H 1 . . 1 1 57 57 ARG HA H 1 . 6.2 . . . . . . . . . . . . . . 5583 1
38 3JHNHA . 1 1 60 60 HIS H H 1 . . 1 1 60 60 HIS HA H 1 . 15.6 . . . . . . . . . . . . . . 5583 1
39 3JHNHA . 1 1 62 62 CYS H H 1 . . 1 1 62 62 CYS HA H 1 . 8.3 . . . . . . . . . . . . . . 5583 1
40 3JHNHA . 1 1 63 63 SER H H 1 . . 1 1 63 63 SER HA H 1 . 7.7 . . . . . . . . . . . . . . 5583 1
41 3JHNHA . 1 1 64 64 GLU H H 1 . . 1 1 64 64 GLU HA H 1 . 7.3 . . . . . . . . . . . . . . 5583 1
42 3JHNHA . 1 1 65 65 SER H H 1 . . 1 1 65 65 SER HA H 1 . 6.5 . . . . . . . . . . . . . . 5583 1
stop_
save_