data_4628
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 4628
_Entry.Title
;
Heavy Chain Variable domain from LLama
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2000-11-09
_Entry.Accession_date 2001-03-13
_Entry.Last_release_date 2001-03-10
_Entry.Original_release_date 2001-03-10
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.0.16
_Entry.Original_NMR_STAR_version 2.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID .
_Entry.Generated_software_label .
_Entry.Generated_date .
_Entry.DOI .
_Entry.UUID .
_Entry.Related_coordinate_file_name .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.ORCID
_Entry_author.Entry_ID
1 J.-G. Renisio . . . . 4628
2 J. Perez . . . . 4628
3 M. Czisch . . . . 4628
4 M. Guenneugues . . . . 4628
5 O. Bornet . . . . 4628
6 L. Frenken . . . . 4628
7 C. Cambillau . . . . 4628
8 H. Darbon . . . . 4628
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 4628
coupling_constants 1 4628
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 679 4628
'coupling constants' 46 4628
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
2 . . 2002-04-08 . original author 'original release' 4628
1 . . 2004-12-07 . update BMRB 'update entry citation' 4628
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 4628
_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
;
Solution structure and backbone dynamics of an antigen-free heavy
chain variable domain (VHH) from Llama
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Proteins: Struct., Funct., Genet.'
_Citation.Journal_name_full .
_Citation.Journal_volume 47
_Citation.Journal_issue 4
_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 546
_Citation.Page_last 555
_Citation.Year 2002
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 J.-G. Renisio . . . . 4628 1
2 J. Perez . . . . 4628 1
3 M. Czisch . . . . 4628 1
4 M. Guenneugues . . . . 4628 1
5 O. Bornet . . . . 4628 1
6 L. Frenken . . . . 4628 1
7 C. Cambillau . . . . 4628 1
8 H. Darbon . . . . 4628 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'beta barrel' 4628 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_H14
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_H14
_Assembly.Entry_ID 4628
_Assembly.ID 1
_Assembly.Name H14
_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 4628 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 H14 1 $H14 . . yes native . . . . . 4628 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_asym_ID_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_asym_ID_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 22 22 SG . 1 . 1 CYS 96 96 SG . . . . . . . . . . . . 4628 1
stop_
loop_
_Assembly_db_link.Author_supplied
_Assembly_db_link.Database_code
_Assembly_db_link.Accession_code
_Assembly_db_link.Entry_mol_code
_Assembly_db_link.Entry_mol_name
_Assembly_db_link.Entry_experimental_method
_Assembly_db_link.Entry_structure_resolution
_Assembly_db_link.Entry_relation_type
_Assembly_db_link.Entry_details
_Assembly_db_link.Entry_ID
_Assembly_db_link.Assembly_ID
yes PDB 1G9E . . . . . . 4628 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
H14 abbreviation 4628 1
H14 system 4628 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_H14
_Entity.Sf_category entity
_Entity.Sf_framecode H14
_Entity.Entry_ID 4628
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name H14
_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
;
QVQLQESGGGLVQAGGSLRL
SCAASGRTGSTYDMGWFRQA
PGKERESVAAINWDSARTYY
ASSVRGRFTISRDNAKKTVY
LQMNSLKPEDTAVYTCGAGE
GGTWDSWGQGTQVTVSS
;
_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 117
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'all disulfide bound'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date 2008-08-19
_Entity.DB_query_revised_last_date 2008-08-19
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
. no PDB 1G9E . 'Solution Structure And Relaxation Measurements Of An Antigen-Free Heavy Chain Variable Domain (Vhh) From Llama' . . . . . 100.00 117 100.00 100.00 2.97e-61 . . . . 4628 1
. no PDB 1HCV . 'Llama Heavy Chain Variable Domain Against Alpha Subunit Of Hcg (Human Chorionic Gonadotropin)' . . . . . 99.15 117 100.00 100.00 1.24e-60 . . . . 4628 1
. no EMBL CAA15406 . 'h14 [Lama glama]' . . . . . 100.00 117 100.00 100.00 2.97e-61 . . . . 4628 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
H14 abbreviation 4628 1
H14 common 4628 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 1 GLN . 4628 1
2 2 VAL . 4628 1
3 3 GLN . 4628 1
4 4 LEU . 4628 1
5 5 GLN . 4628 1
6 6 GLU . 4628 1
7 7 SER . 4628 1
8 8 GLY . 4628 1
9 9 GLY . 4628 1
10 10 GLY . 4628 1
11 11 LEU . 4628 1
12 12 VAL . 4628 1
13 13 GLN . 4628 1
14 14 ALA . 4628 1
15 15 GLY . 4628 1
16 16 GLY . 4628 1
17 17 SER . 4628 1
18 18 LEU . 4628 1
19 19 ARG . 4628 1
20 20 LEU . 4628 1
21 21 SER . 4628 1
22 22 CYS . 4628 1
23 23 ALA . 4628 1
24 24 ALA . 4628 1
25 25 SER . 4628 1
26 26 GLY . 4628 1
27 27 ARG . 4628 1
28 28 THR . 4628 1
29 29 GLY . 4628 1
30 30 SER . 4628 1
31 31 THR . 4628 1
32 32 TYR . 4628 1
33 33 ASP . 4628 1
34 34 MET . 4628 1
35 35 GLY . 4628 1
36 36 TRP . 4628 1
37 37 PHE . 4628 1
38 38 ARG . 4628 1
39 39 GLN . 4628 1
40 40 ALA . 4628 1
41 41 PRO . 4628 1
42 42 GLY . 4628 1
43 43 LYS . 4628 1
44 44 GLU . 4628 1
45 45 ARG . 4628 1
46 46 GLU . 4628 1
47 47 SER . 4628 1
48 48 VAL . 4628 1
49 49 ALA . 4628 1
50 50 ALA . 4628 1
51 51 ILE . 4628 1
52 52 ASN . 4628 1
53 53 TRP . 4628 1
54 54 ASP . 4628 1
55 55 SER . 4628 1
56 56 ALA . 4628 1
57 57 ARG . 4628 1
58 58 THR . 4628 1
59 59 TYR . 4628 1
60 60 TYR . 4628 1
61 61 ALA . 4628 1
62 62 SER . 4628 1
63 63 SER . 4628 1
64 64 VAL . 4628 1
65 65 ARG . 4628 1
66 66 GLY . 4628 1
67 67 ARG . 4628 1
68 68 PHE . 4628 1
69 69 THR . 4628 1
70 70 ILE . 4628 1
71 71 SER . 4628 1
72 72 ARG . 4628 1
73 73 ASP . 4628 1
74 74 ASN . 4628 1
75 75 ALA . 4628 1
76 76 LYS . 4628 1
77 77 LYS . 4628 1
78 78 THR . 4628 1
79 79 VAL . 4628 1
80 80 TYR . 4628 1
81 81 LEU . 4628 1
82 82 GLN . 4628 1
83 83 MET . 4628 1
84 84 ASN . 4628 1
85 85 SER . 4628 1
86 86 LEU . 4628 1
87 87 LYS . 4628 1
88 88 PRO . 4628 1
89 89 GLU . 4628 1
90 90 ASP . 4628 1
91 91 THR . 4628 1
92 92 ALA . 4628 1
93 93 VAL . 4628 1
94 94 TYR . 4628 1
95 95 THR . 4628 1
96 96 CYS . 4628 1
97 97 GLY . 4628 1
98 98 ALA . 4628 1
99 99 GLY . 4628 1
100 100 GLU . 4628 1
101 101 GLY . 4628 1
102 102 GLY . 4628 1
103 103 THR . 4628 1
104 104 TRP . 4628 1
105 105 ASP . 4628 1
106 106 SER . 4628 1
107 107 TRP . 4628 1
108 108 GLY . 4628 1
109 109 GLN . 4628 1
110 110 GLY . 4628 1
111 111 THR . 4628 1
112 112 GLN . 4628 1
113 113 VAL . 4628 1
114 114 THR . 4628 1
115 115 VAL . 4628 1
116 116 SER . 4628 1
117 117 SER . 4628 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
. GLN 1 1 4628 1
. VAL 2 2 4628 1
. GLN 3 3 4628 1
. LEU 4 4 4628 1
. GLN 5 5 4628 1
. GLU 6 6 4628 1
. SER 7 7 4628 1
. GLY 8 8 4628 1
. GLY 9 9 4628 1
. GLY 10 10 4628 1
. LEU 11 11 4628 1
. VAL 12 12 4628 1
. GLN 13 13 4628 1
. ALA 14 14 4628 1
. GLY 15 15 4628 1
. GLY 16 16 4628 1
. SER 17 17 4628 1
. LEU 18 18 4628 1
. ARG 19 19 4628 1
. LEU 20 20 4628 1
. SER 21 21 4628 1
. CYS 22 22 4628 1
. ALA 23 23 4628 1
. ALA 24 24 4628 1
. SER 25 25 4628 1
. GLY 26 26 4628 1
. ARG 27 27 4628 1
. THR 28 28 4628 1
. GLY 29 29 4628 1
. SER 30 30 4628 1
. THR 31 31 4628 1
. TYR 32 32 4628 1
. ASP 33 33 4628 1
. MET 34 34 4628 1
. GLY 35 35 4628 1
. TRP 36 36 4628 1
. PHE 37 37 4628 1
. ARG 38 38 4628 1
. GLN 39 39 4628 1
. ALA 40 40 4628 1
. PRO 41 41 4628 1
. GLY 42 42 4628 1
. LYS 43 43 4628 1
. GLU 44 44 4628 1
. ARG 45 45 4628 1
. GLU 46 46 4628 1
. SER 47 47 4628 1
. VAL 48 48 4628 1
. ALA 49 49 4628 1
. ALA 50 50 4628 1
. ILE 51 51 4628 1
. ASN 52 52 4628 1
. TRP 53 53 4628 1
. ASP 54 54 4628 1
. SER 55 55 4628 1
. ALA 56 56 4628 1
. ARG 57 57 4628 1
. THR 58 58 4628 1
. TYR 59 59 4628 1
. TYR 60 60 4628 1
. ALA 61 61 4628 1
. SER 62 62 4628 1
. SER 63 63 4628 1
. VAL 64 64 4628 1
. ARG 65 65 4628 1
. GLY 66 66 4628 1
. ARG 67 67 4628 1
. PHE 68 68 4628 1
. THR 69 69 4628 1
. ILE 70 70 4628 1
. SER 71 71 4628 1
. ARG 72 72 4628 1
. ASP 73 73 4628 1
. ASN 74 74 4628 1
. ALA 75 75 4628 1
. LYS 76 76 4628 1
. LYS 77 77 4628 1
. THR 78 78 4628 1
. VAL 79 79 4628 1
. TYR 80 80 4628 1
. LEU 81 81 4628 1
. GLN 82 82 4628 1
. MET 83 83 4628 1
. ASN 84 84 4628 1
. SER 85 85 4628 1
. LEU 86 86 4628 1
. LYS 87 87 4628 1
. PRO 88 88 4628 1
. GLU 89 89 4628 1
. ASP 90 90 4628 1
. THR 91 91 4628 1
. ALA 92 92 4628 1
. VAL 93 93 4628 1
. TYR 94 94 4628 1
. THR 95 95 4628 1
. CYS 96 96 4628 1
. GLY 97 97 4628 1
. ALA 98 98 4628 1
. GLY 99 99 4628 1
. GLU 100 100 4628 1
. GLY 101 101 4628 1
. GLY 102 102 4628 1
. THR 103 103 4628 1
. TRP 104 104 4628 1
. ASP 105 105 4628 1
. SER 106 106 4628 1
. TRP 107 107 4628 1
. GLY 108 108 4628 1
. GLN 109 109 4628 1
. GLY 110 110 4628 1
. THR 111 111 4628 1
. GLN 112 112 4628 1
. VAL 113 113 4628 1
. THR 114 114 4628 1
. VAL 115 115 4628 1
. SER 116 116 4628 1
. SER 117 117 4628 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 4628
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $H14 . 9844 organism . 'Lama glama' llama . . Eukaryota Metazoa Lama glama . . . . . . . . . . . . . 4628 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 4628
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $H14 . . . . . . . . . . . . . . . . . . 4628 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 4628
_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 H14 [U-15N] . . 1 $H14 . . 3 . . mM . . . . 4628 1
2 'Na acetate' [U-2H] . . . . . . 10 . . mM . . . . 4628 1
3 H2O . . . . . . . 90 . . % . . . . 4628 1
4 D2O . . . . . . . 10 . . % . . . . 4628 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 4628
_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 4.6 . pH 4628 1
pressure 1 . atm 4628 1
temperature 300 . K 4628 1
stop_
save_
############################
# Computer software used #
############################
save_UXNMR
_Software.Sf_category software
_Software.Sf_framecode UXNMR
_Software.Entry_ID 4628
_Software.ID 1
_Software.Type .
_Software.Name UXNMR
_Software.Version 2.6
_Software.DOI .
_Software.Details BRUKER
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data collection' 4628 1
'data processing' 4628 1
stop_
save_
save_xeasy
_Software.Sf_category software
_Software.Sf_framecode xeasy
_Software.Entry_ID 4628
_Software.ID 2
_Software.Type .
_Software.Name xeasy
_Software.Version 1.3.13
_Software.DOI .
_Software.Details Bartels
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 4628 2
stop_
save_
save_diana
_Software.Sf_category software
_Software.Sf_framecode diana
_Software.Entry_ID 4628
_Software.ID 3
_Software.Type .
_Software.Name diana
_Software.Version 2.8
_Software.DOI .
_Software.Details Guntert
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 4628 3
stop_
save_
save_cns
_Software.Sf_category software
_Software.Sf_framecode cns
_Software.Entry_ID 4628
_Software.ID 4
_Software.Type .
_Software.Name cns
_Software.Version 1.0
_Software.DOI .
_Software.Details Brunger
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 4628 4
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 4628
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DRX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 500
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 4628
_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 DRX . 500 . . . 4628 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 4628
_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 NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4628 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference
_Chem_shift_reference.Entry_ID 4628
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 . . . . . . ppm . . . . . . . . . 4628 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 4628
_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 '2D NOESY' 1 $sample_1 . 4628 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 1 1 GLN H H 1 7.829 . . . . . . . . . . . . 4628 1
2 . 1 1 1 1 GLN HA H 1 4.335 . . . . . . . . . . . . 4628 1
3 . 1 1 1 1 GLN HB2 H 1 2.510 . . . . . . . . . . . . 4628 1
4 . 1 1 1 1 GLN HB3 H 1 2.510 . . . . . . . . . . . . 4628 1
5 . 1 1 1 1 GLN HG2 H 1 2.417 . . . . . . . . . . . . 4628 1
6 . 1 1 1 1 GLN HG3 H 1 2.417 . . . . . . . . . . . . 4628 1
7 . 1 1 2 2 VAL H H 1 8.338 . . . . . . . . . . . . 4628 1
8 . 1 1 2 2 VAL HA H 1 4.297 . . . . . . . . . . . . 4628 1
9 . 1 1 2 2 VAL HB H 1 1.789 . . . . . . . . . . . . 4628 1
10 . 1 1 2 2 VAL HG11 H 1 0.572 . . . . . . . . . . . . 4628 1
11 . 1 1 2 2 VAL HG12 H 1 0.572 . . . . . . . . . . . . 4628 1
12 . 1 1 2 2 VAL HG13 H 1 0.572 . . . . . . . . . . . . 4628 1
13 . 1 1 2 2 VAL HG21 H 1 0.572 . . . . . . . . . . . . 4628 1
14 . 1 1 2 2 VAL HG22 H 1 0.572 . . . . . . . . . . . . 4628 1
15 . 1 1 2 2 VAL HG23 H 1 0.572 . . . . . . . . . . . . 4628 1
16 . 1 1 3 3 GLN H H 1 8.443 . . . . . . . . . . . . 4628 1
17 . 1 1 3 3 GLN HA H 1 4.509 . . . . . . . . . . . . 4628 1
18 . 1 1 3 3 GLN HB2 H 1 2.029 . . . . . . . . . . . . 4628 1
19 . 1 1 3 3 GLN HB3 H 1 1.932 . . . . . . . . . . . . 4628 1
20 . 1 1 3 3 GLN HG2 H 1 2.310 . . . . . . . . . . . . 4628 1
21 . 1 1 3 3 GLN HG3 H 1 2.310 . . . . . . . . . . . . 4628 1
22 . 1 1 3 3 GLN HE21 H 1 7.457 . . . . . . . . . . . . 4628 1
23 . 1 1 3 3 GLN HE22 H 1 6.790 . . . . . . . . . . . . 4628 1
24 . 1 1 4 4 LEU H H 1 8.398 . . . . . . . . . . . . 4628 1
25 . 1 1 4 4 LEU HA H 1 5.110 . . . . . . . . . . . . 4628 1
26 . 1 1 4 4 LEU HB2 H 1 1.262 . . . . . . . . . . . . 4628 1
27 . 1 1 4 4 LEU HB3 H 1 1.262 . . . . . . . . . . . . 4628 1
28 . 1 1 4 4 LEU HG H 1 1.079 . . . . . . . . . . . . 4628 1
29 . 1 1 4 4 LEU HD11 H 1 0.550 . . . . . . . . . . . . 4628 1
30 . 1 1 4 4 LEU HD12 H 1 0.550 . . . . . . . . . . . . 4628 1
31 . 1 1 4 4 LEU HD13 H 1 0.550 . . . . . . . . . . . . 4628 1
32 . 1 1 4 4 LEU HD21 H 1 0.429 . . . . . . . . . . . . 4628 1
33 . 1 1 4 4 LEU HD22 H 1 0.429 . . . . . . . . . . . . 4628 1
34 . 1 1 4 4 LEU HD23 H 1 0.429 . . . . . . . . . . . . 4628 1
35 . 1 1 5 5 GLN H H 1 8.303 . . . . . . . . . . . . 4628 1
36 . 1 1 5 5 GLN HA H 1 4.725 . . . . . . . . . . . . 4628 1
37 . 1 1 5 5 GLN HB2 H 1 2.096 . . . . . . . . . . . . 4628 1
38 . 1 1 5 5 GLN HB3 H 1 1.964 . . . . . . . . . . . . 4628 1
39 . 1 1 5 5 GLN HG2 H 1 2.427 . . . . . . . . . . . . 4628 1
40 . 1 1 5 5 GLN HG3 H 1 2.427 . . . . . . . . . . . . 4628 1
41 . 1 1 5 5 GLN HE21 H 1 7.629 . . . . . . . . . . . . 4628 1
42 . 1 1 5 5 GLN HE22 H 1 6.816 . . . . . . . . . . . . 4628 1
43 . 1 1 6 6 GLU H H 1 10.059 . . . . . . . . . . . . 4628 1
44 . 1 1 6 6 GLU HA H 1 5.556 . . . . . . . . . . . . 4628 1
45 . 1 1 6 6 GLU HB2 H 1 2.268 . . . . . . . . . . . . 4628 1
46 . 1 1 6 6 GLU HB3 H 1 2.268 . . . . . . . . . . . . 4628 1
47 . 1 1 6 6 GLU HG2 H 1 2.380 . . . . . . . . . . . . 4628 1
48 . 1 1 6 6 GLU HG3 H 1 2.380 . . . . . . . . . . . . 4628 1
49 . 1 1 7 7 SER H H 1 9.332 . . . . . . . . . . . . 4628 1
50 . 1 1 7 7 SER HA H 1 4.838 . . . . . . . . . . . . 4628 1
51 . 1 1 7 7 SER HB2 H 1 3.940 . . . . . . . . . . . . 4628 1
52 . 1 1 7 7 SER HB3 H 1 3.940 . . . . . . . . . . . . 4628 1
53 . 1 1 8 8 GLY H H 1 8.559 . . . . . . . . . . . . 4628 1
54 . 1 1 8 8 GLY HA2 H 1 4.701 . . . . . . . . . . . . 4628 1
55 . 1 1 8 8 GLY HA3 H 1 3.920 . . . . . . . . . . . . 4628 1
56 . 1 1 9 9 GLY H H 1 7.948 . . . . . . . . . . . . 4628 1
57 . 1 1 9 9 GLY HA2 H 1 4.160 . . . . . . . . . . . . 4628 1
58 . 1 1 9 9 GLY HA3 H 1 3.511 . . . . . . . . . . . . 4628 1
59 . 1 1 10 10 GLY H H 1 7.718 . . . . . . . . . . . . 4628 1
60 . 1 1 10 10 GLY HA2 H 1 4.312 . . . . . . . . . . . . 4628 1
61 . 1 1 10 10 GLY HA3 H 1 3.870 . . . . . . . . . . . . 4628 1
62 . 1 1 11 11 LEU H H 1 8.083 . . . . . . . . . . . . 4628 1
63 . 1 1 11 11 LEU HA H 1 5.283 . . . . . . . . . . . . 4628 1
64 . 1 1 11 11 LEU HB2 H 1 1.662 . . . . . . . . . . . . 4628 1
65 . 1 1 11 11 LEU HB3 H 1 1.662 . . . . . . . . . . . . 4628 1
66 . 1 1 11 11 LEU HG H 1 1.488 . . . . . . . . . . . . 4628 1
67 . 1 1 11 11 LEU HD11 H 1 0.859 . . . . . . . . . . . . 4628 1
68 . 1 1 11 11 LEU HD12 H 1 0.859 . . . . . . . . . . . . 4628 1
69 . 1 1 11 11 LEU HD13 H 1 0.859 . . . . . . . . . . . . 4628 1
70 . 1 1 11 11 LEU HD21 H 1 0.859 . . . . . . . . . . . . 4628 1
71 . 1 1 11 11 LEU HD22 H 1 0.859 . . . . . . . . . . . . 4628 1
72 . 1 1 11 11 LEU HD23 H 1 0.859 . . . . . . . . . . . . 4628 1
73 . 1 1 12 12 VAL H H 1 9.003 . . . . . . . . . . . . 4628 1
74 . 1 1 12 12 VAL HA H 1 4.485 . . . . . . . . . . . . 4628 1
75 . 1 1 12 12 VAL HB H 1 1.911 . . . . . . . . . . . . 4628 1
76 . 1 1 12 12 VAL HG11 H 1 0.853 . . . . . . . . . . . . 4628 1
77 . 1 1 12 12 VAL HG12 H 1 0.853 . . . . . . . . . . . . 4628 1
78 . 1 1 12 12 VAL HG13 H 1 0.853 . . . . . . . . . . . . 4628 1
79 . 1 1 12 12 VAL HG21 H 1 0.853 . . . . . . . . . . . . 4628 1
80 . 1 1 12 12 VAL HG22 H 1 0.853 . . . . . . . . . . . . 4628 1
81 . 1 1 12 12 VAL HG23 H 1 0.853 . . . . . . . . . . . . 4628 1
82 . 1 1 13 13 GLN H H 1 8.201 . . . . . . . . . . . . 4628 1
83 . 1 1 13 13 GLN HA H 1 4.570 . . . . . . . . . . . . 4628 1
84 . 1 1 13 13 GLN HB2 H 1 2.035 . . . . . . . . . . . . 4628 1
85 . 1 1 13 13 GLN HB3 H 1 1.950 . . . . . . . . . . . . 4628 1
86 . 1 1 13 13 GLN HG2 H 1 2.429 . . . . . . . . . . . . 4628 1
87 . 1 1 13 13 GLN HG3 H 1 2.429 . . . . . . . . . . . . 4628 1
88 . 1 1 14 14 ALA H H 1 8.307 . . . . . . . . . . . . 4628 1
89 . 1 1 14 14 ALA HA H 1 3.649 . . . . . . . . . . . . 4628 1
90 . 1 1 14 14 ALA HB1 H 1 1.387 . . . . . . . . . . . . 4628 1
91 . 1 1 14 14 ALA HB2 H 1 1.387 . . . . . . . . . . . . 4628 1
92 . 1 1 14 14 ALA HB3 H 1 1.387 . . . . . . . . . . . . 4628 1
93 . 1 1 15 15 GLY H H 1 9.666 . . . . . . . . . . . . 4628 1
94 . 1 1 15 15 GLY HA2 H 1 4.440 . . . . . . . . . . . . 4628 1
95 . 1 1 15 15 GLY HA3 H 1 3.572 . . . . . . . . . . . . 4628 1
96 . 1 1 16 16 GLY H H 1 8.536 . . . . . . . . . . . . 4628 1
97 . 1 1 16 16 GLY HA2 H 1 4.337 . . . . . . . . . . . . 4628 1
98 . 1 1 16 16 GLY HA3 H 1 3.781 . . . . . . . . . . . . 4628 1
99 . 1 1 17 17 SER H H 1 7.884 . . . . . . . . . . . . 4628 1
100 . 1 1 17 17 SER HA H 1 5.622 . . . . . . . . . . . . 4628 1
101 . 1 1 17 17 SER HB2 H 1 3.797 . . . . . . . . . . . . 4628 1
102 . 1 1 17 17 SER HB3 H 1 3.675 . . . . . . . . . . . . 4628 1
103 . 1 1 18 18 LEU H H 1 8.554 . . . . . . . . . . . . 4628 1
104 . 1 1 18 18 LEU HA H 1 4.377 . . . . . . . . . . . . 4628 1
105 . 1 1 18 18 LEU HB2 H 1 1.302 . . . . . . . . . . . . 4628 1
106 . 1 1 18 18 LEU HB3 H 1 1.302 . . . . . . . . . . . . 4628 1
107 . 1 1 18 18 LEU HG H 1 0.692 . . . . . . . . . . . . 4628 1
108 . 1 1 19 19 ARG H H 1 8.133 . . . . . . . . . . . . 4628 1
109 . 1 1 19 19 ARG HA H 1 5.105 . . . . . . . . . . . . 4628 1
110 . 1 1 19 19 ARG HB2 H 1 1.738 . . . . . . . . . . . . 4628 1
111 . 1 1 19 19 ARG HB3 H 1 1.645 . . . . . . . . . . . . 4628 1
112 . 1 1 19 19 ARG HG2 H 1 1.305 . . . . . . . . . . . . 4628 1
113 . 1 1 19 19 ARG HG3 H 1 1.305 . . . . . . . . . . . . 4628 1
114 . 1 1 19 19 ARG HD2 H 1 3.016 . . . . . . . . . . . . 4628 1
115 . 1 1 19 19 ARG HD3 H 1 3.016 . . . . . . . . . . . . 4628 1
116 . 1 1 20 20 LEU H H 1 8.695 . . . . . . . . . . . . 4628 1
117 . 1 1 20 20 LEU HA H 1 4.937 . . . . . . . . . . . . 4628 1
118 . 1 1 20 20 LEU HB2 H 1 0.744 . . . . . . . . . . . . 4628 1
119 . 1 1 20 20 LEU HG H 1 1.190 . . . . . . . . . . . . 4628 1
120 . 1 1 20 20 LEU HD11 H 1 0.348 . . . . . . . . . . . . 4628 1
121 . 1 1 20 20 LEU HD12 H 1 0.348 . . . . . . . . . . . . 4628 1
122 . 1 1 20 20 LEU HD13 H 1 0.348 . . . . . . . . . . . . 4628 1
123 . 1 1 20 20 LEU HD21 H 1 -0.091 . . . . . . . . . . . . 4628 1
124 . 1 1 20 20 LEU HD22 H 1 -0.091 . . . . . . . . . . . . 4628 1
125 . 1 1 20 20 LEU HD23 H 1 -0.091 . . . . . . . . . . . . 4628 1
126 . 1 1 21 21 SER H H 1 8.878 . . . . . . . . . . . . 4628 1
127 . 1 1 21 21 SER HA H 1 5.592 . . . . . . . . . . . . 4628 1
128 . 1 1 21 21 SER HB2 H 1 3.823 . . . . . . . . . . . . 4628 1
129 . 1 1 21 21 SER HB3 H 1 3.724 . . . . . . . . . . . . 4628 1
130 . 1 1 22 22 CYS H H 1 8.885 . . . . . . . . . . . . 4628 1
131 . 1 1 22 22 CYS HA H 1 5.306 . . . . . . . . . . . . 4628 1
132 . 1 1 22 22 CYS HB2 H 1 3.023 . . . . . . . . . . . . 4628 1
133 . 1 1 22 22 CYS HB3 H 1 3.023 . . . . . . . . . . . . 4628 1
134 . 1 1 23 23 ALA H H 1 8.358 . . . . . . . . . . . . 4628 1
135 . 1 1 23 23 ALA HA H 1 5.145 . . . . . . . . . . . . 4628 1
136 . 1 1 23 23 ALA HB1 H 1 1.387 . . . . . . . . . . . . 4628 1
137 . 1 1 23 23 ALA HB2 H 1 1.387 . . . . . . . . . . . . 4628 1
138 . 1 1 23 23 ALA HB3 H 1 1.387 . . . . . . . . . . . . 4628 1
139 . 1 1 24 24 ALA H H 1 8.902 . . . . . . . . . . . . 4628 1
140 . 1 1 24 24 ALA HA H 1 5.333 . . . . . . . . . . . . 4628 1
141 . 1 1 24 24 ALA HB1 H 1 1.220 . . . . . . . . . . . . 4628 1
142 . 1 1 24 24 ALA HB2 H 1 1.220 . . . . . . . . . . . . 4628 1
143 . 1 1 24 24 ALA HB3 H 1 1.220 . . . . . . . . . . . . 4628 1
144 . 1 1 25 25 SER H H 1 8.719 . . . . . . . . . . . . 4628 1
145 . 1 1 25 25 SER HA H 1 4.623 . . . . . . . . . . . . 4628 1
146 . 1 1 25 25 SER HB2 H 1 3.834 . . . . . . . . . . . . 4628 1
147 . 1 1 25 25 SER HB3 H 1 3.834 . . . . . . . . . . . . 4628 1
148 . 1 1 26 26 GLY H H 1 8.478 . . . . . . . . . . . . 4628 1
149 . 1 1 26 26 GLY HA2 H 1 4.413 . . . . . . . . . . . . 4628 1
150 . 1 1 26 26 GLY HA3 H 1 3.818 . . . . . . . . . . . . 4628 1
151 . 1 1 27 27 ARG H H 1 8.165 . . . . . . . . . . . . 4628 1
152 . 1 1 27 27 ARG HA H 1 4.369 . . . . . . . . . . . . 4628 1
153 . 1 1 27 27 ARG HB2 H 1 1.745 . . . . . . . . . . . . 4628 1
154 . 1 1 27 27 ARG HB3 H 1 1.541 . . . . . . . . . . . . 4628 1
155 . 1 1 27 27 ARG HG2 H 1 1.447 . . . . . . . . . . . . 4628 1
156 . 1 1 27 27 ARG HG3 H 1 1.447 . . . . . . . . . . . . 4628 1
157 . 1 1 27 27 ARG HD2 H 1 3.020 . . . . . . . . . . . . 4628 1
158 . 1 1 27 27 ARG HD3 H 1 3.020 . . . . . . . . . . . . 4628 1
159 . 1 1 28 28 THR H H 1 8.148 . . . . . . . . . . . . 4628 1
160 . 1 1 28 28 THR HA H 1 4.209 . . . . . . . . . . . . 4628 1
161 . 1 1 28 28 THR HB H 1 4.049 . . . . . . . . . . . . 4628 1
162 . 1 1 28 28 THR HG21 H 1 0.996 . . . . . . . . . . . . 4628 1
163 . 1 1 28 28 THR HG22 H 1 0.996 . . . . . . . . . . . . 4628 1
164 . 1 1 28 28 THR HG23 H 1 0.996 . . . . . . . . . . . . 4628 1
165 . 1 1 29 29 GLY H H 1 8.406 . . . . . . . . . . . . 4628 1
166 . 1 1 29 29 GLY HA2 H 1 4.025 . . . . . . . . . . . . 4628 1
167 . 1 1 29 29 GLY HA3 H 1 3.933 . . . . . . . . . . . . 4628 1
168 . 1 1 30 30 SER H H 1 8.279 . . . . . . . . . . . . 4628 1
169 . 1 1 30 30 SER HA H 1 4.762 . . . . . . . . . . . . 4628 1
170 . 1 1 30 30 SER HB2 H 1 4.335 . . . . . . . . . . . . 4628 1
171 . 1 1 30 30 SER HB3 H 1 3.698 . . . . . . . . . . . . 4628 1
172 . 1 1 31 31 THR H H 1 7.887 . . . . . . . . . . . . 4628 1
173 . 1 1 31 31 THR HA H 1 3.831 . . . . . . . . . . . . 4628 1
174 . 1 1 32 32 TYR H H 1 6.913 . . . . . . . . . . . . 4628 1
175 . 1 1 32 32 TYR HA H 1 4.617 . . . . . . . . . . . . 4628 1
176 . 1 1 32 32 TYR HB2 H 1 3.158 . . . . . . . . . . . . 4628 1
177 . 1 1 32 32 TYR HB3 H 1 3.069 . . . . . . . . . . . . 4628 1
178 . 1 1 32 32 TYR HE1 H 1 6.769 . . . . . . . . . . . . 4628 1
179 . 1 1 32 32 TYR HH H 1 7.333 . . . . . . . . . . . . 4628 1
180 . 1 1 33 33 ASP H H 1 9.039 . . . . . . . . . . . . 4628 1
181 . 1 1 33 33 ASP HA H 1 4.904 . . . . . . . . . . . . 4628 1
182 . 1 1 33 33 ASP HB2 H 1 2.501 . . . . . . . . . . . . 4628 1
183 . 1 1 33 33 ASP HB3 H 1 2.025 . . . . . . . . . . . . 4628 1
184 . 1 1 34 34 MET H H 1 8.496 . . . . . . . . . . . . 4628 1
185 . 1 1 34 34 MET HA H 1 5.660 . . . . . . . . . . . . 4628 1
186 . 1 1 34 34 MET HB2 H 1 2.127 . . . . . . . . . . . . 4628 1
187 . 1 1 34 34 MET HB3 H 1 1.680 . . . . . . . . . . . . 4628 1
188 . 1 1 34 34 MET HG2 H 1 2.615 . . . . . . . . . . . . 4628 1
189 . 1 1 34 34 MET HG3 H 1 2.465 . . . . . . . . . . . . 4628 1
190 . 1 1 35 35 GLY H H 1 8.886 . . . . . . . . . . . . 4628 1
191 . 1 1 35 35 GLY HA2 H 1 4.725 . . . . . . . . . . . . 4628 1
192 . 1 1 35 35 GLY HA3 H 1 3.564 . . . . . . . . . . . . 4628 1
193 . 1 1 36 36 TRP H H 1 8.956 . . . . . . . . . . . . 4628 1
194 . 1 1 36 36 TRP HA H 1 5.406 . . . . . . . . . . . . 4628 1
195 . 1 1 36 36 TRP HB2 H 1 3.199 . . . . . . . . . . . . 4628 1
196 . 1 1 36 36 TRP HB3 H 1 2.736 . . . . . . . . . . . . 4628 1
197 . 1 1 36 36 TRP HD1 H 1 6.821 . . . . . . . . . . . . 4628 1
198 . 1 1 36 36 TRP HE3 H 1 7.644 . . . . . . . . . . . . 4628 1
199 . 1 1 36 36 TRP HE1 H 1 7.518 . . . . . . . . . . . . 4628 1
200 . 1 1 36 36 TRP HZ3 H 1 7.007 . . . . . . . . . . . . 4628 1
201 . 1 1 36 36 TRP HZ2 H 1 7.468 . . . . . . . . . . . . 4628 1
202 . 1 1 36 36 TRP HH2 H 1 7.168 . . . . . . . . . . . . 4628 1
203 . 1 1 37 37 PHE H H 1 9.878 . . . . . . . . . . . . 4628 1
204 . 1 1 37 37 PHE HA H 1 5.228 . . . . . . . . . . . . 4628 1
205 . 1 1 37 37 PHE HB2 H 1 2.934 . . . . . . . . . . . . 4628 1
206 . 1 1 37 37 PHE HB3 H 1 2.825 . . . . . . . . . . . . 4628 1
207 . 1 1 37 37 PHE HD1 H 1 6.990 . . . . . . . . . . . . 4628 1
208 . 1 1 37 37 PHE HE1 H 1 6.386 . . . . . . . . . . . . 4628 1
209 . 1 1 37 37 PHE HZ H 1 5.058 . . . . . . . . . . . . 4628 1
210 . 1 1 38 38 ARG H H 1 9.508 . . . . . . . . . . . . 4628 1
211 . 1 1 38 38 ARG HA H 1 5.637 . . . . . . . . . . . . 4628 1
212 . 1 1 38 38 ARG HB2 H 1 0.781 . . . . . . . . . . . . 4628 1
213 . 1 1 38 38 ARG HB3 H 1 0.713 . . . . . . . . . . . . 4628 1
214 . 1 1 38 38 ARG HG2 H 1 1.298 . . . . . . . . . . . . 4628 1
215 . 1 1 38 38 ARG HG3 H 1 1.155 . . . . . . . . . . . . 4628 1
216 . 1 1 38 38 ARG HD2 H 1 2.660 . . . . . . . . . . . . 4628 1
217 . 1 1 38 38 ARG HD3 H 1 2.636 . . . . . . . . . . . . 4628 1
218 . 1 1 39 39 GLN H H 1 8.453 . . . . . . . . . . . . 4628 1
219 . 1 1 39 39 GLN HA H 1 4.735 . . . . . . . . . . . . 4628 1
220 . 1 1 39 39 GLN HB2 H 1 1.911 . . . . . . . . . . . . 4628 1
221 . 1 1 39 39 GLN HB3 H 1 1.911 . . . . . . . . . . . . 4628 1
222 . 1 1 39 39 GLN HG2 H 1 2.202 . . . . . . . . . . . . 4628 1
223 . 1 1 39 39 GLN HG3 H 1 2.064 . . . . . . . . . . . . 4628 1
224 . 1 1 39 39 GLN HE21 H 1 7.763 . . . . . . . . . . . . 4628 1
225 . 1 1 39 39 GLN HE22 H 1 6.771 . . . . . . . . . . . . 4628 1
226 . 1 1 40 40 ALA H H 1 9.281 . . . . . . . . . . . . 4628 1
227 . 1 1 40 40 ALA HA H 1 4.804 . . . . . . . . . . . . 4628 1
228 . 1 1 40 40 ALA HB1 H 1 1.435 . . . . . . . . . . . . 4628 1
229 . 1 1 40 40 ALA HB2 H 1 1.435 . . . . . . . . . . . . 4628 1
230 . 1 1 40 40 ALA HB3 H 1 1.435 . . . . . . . . . . . . 4628 1
231 . 1 1 41 41 PRO HA H 1 4.302 . . . . . . . . . . . . 4628 1
232 . 1 1 41 41 PRO HB2 H 1 2.283 . . . . . . . . . . . . 4628 1
233 . 1 1 41 41 PRO HB3 H 1 2.154 . . . . . . . . . . . . 4628 1
234 . 1 1 41 41 PRO HG2 H 1 2.002 . . . . . . . . . . . . 4628 1
235 . 1 1 41 41 PRO HG3 H 1 1.912 . . . . . . . . . . . . 4628 1
236 . 1 1 41 41 PRO HD2 H 1 3.830 . . . . . . . . . . . . 4628 1
237 . 1 1 41 41 PRO HD3 H 1 3.639 . . . . . . . . . . . . 4628 1
238 . 1 1 42 42 GLY H H 1 8.703 . . . . . . . . . . . . 4628 1
239 . 1 1 42 42 GLY HA2 H 1 4.108 . . . . . . . . . . . . 4628 1
240 . 1 1 42 42 GLY HA3 H 1 3.736 . . . . . . . . . . . . 4628 1
241 . 1 1 43 43 LYS H H 1 7.963 . . . . . . . . . . . . 4628 1
242 . 1 1 43 43 LYS HA H 1 4.802 . . . . . . . . . . . . 4628 1
243 . 1 1 43 43 LYS HB2 H 1 2.031 . . . . . . . . . . . . 4628 1
244 . 1 1 43 43 LYS HB3 H 1 1.900 . . . . . . . . . . . . 4628 1
245 . 1 1 43 43 LYS HG2 H 1 1.690 . . . . . . . . . . . . 4628 1
246 . 1 1 43 43 LYS HG3 H 1 1.690 . . . . . . . . . . . . 4628 1
247 . 1 1 43 43 LYS HD2 H 1 1.428 . . . . . . . . . . . . 4628 1
248 . 1 1 43 43 LYS HD3 H 1 1.308 . . . . . . . . . . . . 4628 1
249 . 1 1 43 43 LYS HE2 H 1 3.017 . . . . . . . . . . . . 4628 1
250 . 1 1 43 43 LYS HE3 H 1 3.017 . . . . . . . . . . . . 4628 1
251 . 1 1 44 44 GLU H H 1 8.308 . . . . . . . . . . . . 4628 1
252 . 1 1 44 44 GLU HA H 1 4.337 . . . . . . . . . . . . 4628 1
253 . 1 1 44 44 GLU HB2 H 1 1.925 . . . . . . . . . . . . 4628 1
254 . 1 1 44 44 GLU HB3 H 1 1.925 . . . . . . . . . . . . 4628 1
255 . 1 1 44 44 GLU HG2 H 1 2.386 . . . . . . . . . . . . 4628 1
256 . 1 1 44 44 GLU HG3 H 1 2.386 . . . . . . . . . . . . 4628 1
257 . 1 1 45 45 ARG H H 1 8.704 . . . . . . . . . . . . 4628 1
258 . 1 1 45 45 ARG HA H 1 4.389 . . . . . . . . . . . . 4628 1
259 . 1 1 45 45 ARG HB2 H 1 1.674 . . . . . . . . . . . . 4628 1
260 . 1 1 45 45 ARG HB3 H 1 1.674 . . . . . . . . . . . . 4628 1
261 . 1 1 45 45 ARG HG2 H 1 1.488 . . . . . . . . . . . . 4628 1
262 . 1 1 45 45 ARG HG3 H 1 1.488 . . . . . . . . . . . . 4628 1
263 . 1 1 45 45 ARG HD2 H 1 2.649 . . . . . . . . . . . . 4628 1
264 . 1 1 45 45 ARG HD3 H 1 2.610 . . . . . . . . . . . . 4628 1
265 . 1 1 45 45 ARG HE H 1 6.648 . . . . . . . . . . . . 4628 1
266 . 1 1 46 46 GLU H H 1 9.403 . . . . . . . . . . . . 4628 1
267 . 1 1 46 46 GLU HA H 1 5.004 . . . . . . . . . . . . 4628 1
268 . 1 1 46 46 GLU HB2 H 1 2.045 . . . . . . . . . . . . 4628 1
269 . 1 1 46 46 GLU HB3 H 1 2.045 . . . . . . . . . . . . 4628 1
270 . 1 1 46 46 GLU HG2 H 1 2.302 . . . . . . . . . . . . 4628 1
271 . 1 1 46 46 GLU HG3 H 1 2.165 . . . . . . . . . . . . 4628 1
272 . 1 1 47 47 SER H H 1 8.919 . . . . . . . . . . . . 4628 1
273 . 1 1 47 47 SER HA H 1 4.733 . . . . . . . . . . . . 4628 1
274 . 1 1 47 47 SER HB2 H 1 3.856 . . . . . . . . . . . . 4628 1
275 . 1 1 47 47 SER HB3 H 1 3.665 . . . . . . . . . . . . 4628 1
276 . 1 1 48 48 VAL H H 1 8.451 . . . . . . . . . . . . 4628 1
277 . 1 1 48 48 VAL HA H 1 4.208 . . . . . . . . . . . . 4628 1
278 . 1 1 48 48 VAL HB H 1 1.995 . . . . . . . . . . . . 4628 1
279 . 1 1 48 48 VAL HG11 H 1 1.165 . . . . . . . . . . . . 4628 1
280 . 1 1 48 48 VAL HG12 H 1 1.165 . . . . . . . . . . . . 4628 1
281 . 1 1 48 48 VAL HG13 H 1 1.165 . . . . . . . . . . . . 4628 1
282 . 1 1 48 48 VAL HG21 H 1 0.966 . . . . . . . . . . . . 4628 1
283 . 1 1 48 48 VAL HG22 H 1 0.966 . . . . . . . . . . . . 4628 1
284 . 1 1 48 48 VAL HG23 H 1 0.966 . . . . . . . . . . . . 4628 1
285 . 1 1 49 49 ALA H H 1 7.667 . . . . . . . . . . . . 4628 1
286 . 1 1 49 49 ALA HA H 1 5.362 . . . . . . . . . . . . 4628 1
287 . 1 1 49 49 ALA HB1 H 1 1.411 . . . . . . . . . . . . 4628 1
288 . 1 1 49 49 ALA HB2 H 1 1.411 . . . . . . . . . . . . 4628 1
289 . 1 1 49 49 ALA HB3 H 1 1.411 . . . . . . . . . . . . 4628 1
290 . 1 1 50 50 ALA H H 1 9.017 . . . . . . . . . . . . 4628 1
291 . 1 1 50 50 ALA HA H 1 5.209 . . . . . . . . . . . . 4628 1
292 . 1 1 50 50 ALA HB1 H 1 1.528 . . . . . . . . . . . . 4628 1
293 . 1 1 50 50 ALA HB2 H 1 1.528 . . . . . . . . . . . . 4628 1
294 . 1 1 50 50 ALA HB3 H 1 1.528 . . . . . . . . . . . . 4628 1
295 . 1 1 51 51 ILE H H 1 9.301 . . . . . . . . . . . . 4628 1
296 . 1 1 51 51 ILE HA H 1 5.293 . . . . . . . . . . . . 4628 1
297 . 1 1 51 51 ILE HB H 1 1.724 . . . . . . . . . . . . 4628 1
298 . 1 1 51 51 ILE HG21 H 1 0.993 . . . . . . . . . . . . 4628 1
299 . 1 1 51 51 ILE HG22 H 1 0.993 . . . . . . . . . . . . 4628 1
300 . 1 1 51 51 ILE HG23 H 1 0.993 . . . . . . . . . . . . 4628 1
301 . 1 1 52 52 ASN H H 1 8.268 . . . . . . . . . . . . 4628 1
302 . 1 1 52 52 ASN HA H 1 5.328 . . . . . . . . . . . . 4628 1
303 . 1 1 52 52 ASN HB2 H 1 3.366 . . . . . . . . . . . . 4628 1
304 . 1 1 52 52 ASN HB3 H 1 2.841 . . . . . . . . . . . . 4628 1
305 . 1 1 53 53 TRP H H 1 8.791 . . . . . . . . . . . . 4628 1
306 . 1 1 53 53 TRP HA H 1 3.938 . . . . . . . . . . . . 4628 1
307 . 1 1 53 53 TRP HB2 H 1 3.230 . . . . . . . . . . . . 4628 1
308 . 1 1 53 53 TRP HB3 H 1 3.051 . . . . . . . . . . . . 4628 1
309 . 1 1 53 53 TRP HD1 H 1 7.226 . . . . . . . . . . . . 4628 1
310 . 1 1 53 53 TRP HE1 H 1 10.080 . . . . . . . . . . . . 4628 1
311 . 1 1 56 56 ALA H H 1 8.481 . . . . . . . . . . . . 4628 1
312 . 1 1 56 56 ALA HA H 1 4.190 . . . . . . . . . . . . 4628 1
313 . 1 1 56 56 ALA HB1 H 1 1.447 . . . . . . . . . . . . 4628 1
314 . 1 1 56 56 ALA HB2 H 1 1.447 . . . . . . . . . . . . 4628 1
315 . 1 1 56 56 ALA HB3 H 1 1.447 . . . . . . . . . . . . 4628 1
316 . 1 1 57 57 ARG H H 1 8.246 . . . . . . . . . . . . 4628 1
317 . 1 1 57 57 ARG HA H 1 4.658 . . . . . . . . . . . . 4628 1
318 . 1 1 57 57 ARG HB2 H 1 1.586 . . . . . . . . . . . . 4628 1
319 . 1 1 57 57 ARG HB3 H 1 1.586 . . . . . . . . . . . . 4628 1
320 . 1 1 58 58 THR H H 1 8.165 . . . . . . . . . . . . 4628 1
321 . 1 1 58 58 THR HA H 1 5.171 . . . . . . . . . . . . 4628 1
322 . 1 1 58 58 THR HB H 1 3.833 . . . . . . . . . . . . 4628 1
323 . 1 1 58 58 THR HG21 H 1 1.171 . . . . . . . . . . . . 4628 1
324 . 1 1 58 58 THR HG22 H 1 1.171 . . . . . . . . . . . . 4628 1
325 . 1 1 58 58 THR HG23 H 1 1.171 . . . . . . . . . . . . 4628 1
326 . 1 1 59 59 TYR H H 1 8.308 . . . . . . . . . . . . 4628 1
327 . 1 1 59 59 TYR HA H 1 4.718 . . . . . . . . . . . . 4628 1
328 . 1 1 59 59 TYR HB2 H 1 3.013 . . . . . . . . . . . . 4628 1
329 . 1 1 59 59 TYR HB3 H 1 2.525 . . . . . . . . . . . . 4628 1
330 . 1 1 59 59 TYR HE1 H 1 6.616 . . . . . . . . . . . . 4628 1
331 . 1 1 59 59 TYR HH H 1 6.833 . . . . . . . . . . . . 4628 1
332 . 1 1 60 60 TYR H H 1 7.622 . . . . . . . . . . . . 4628 1
333 . 1 1 60 60 TYR HA H 1 4.813 . . . . . . . . . . . . 4628 1
334 . 1 1 60 60 TYR HB2 H 1 2.820 . . . . . . . . . . . . 4628 1
335 . 1 1 60 60 TYR HB3 H 1 2.334 . . . . . . . . . . . . 4628 1
336 . 1 1 60 60 TYR HE1 H 1 6.737 . . . . . . . . . . . . 4628 1
337 . 1 1 60 60 TYR HH H 1 7.038 . . . . . . . . . . . . 4628 1
338 . 1 1 61 61 ALA H H 1 8.111 . . . . . . . . . . . . 4628 1
339 . 1 1 61 61 ALA HA H 1 4.330 . . . . . . . . . . . . 4628 1
340 . 1 1 61 61 ALA HB1 H 1 1.664 . . . . . . . . . . . . 4628 1
341 . 1 1 61 61 ALA HB2 H 1 1.664 . . . . . . . . . . . . 4628 1
342 . 1 1 61 61 ALA HB3 H 1 1.664 . . . . . . . . . . . . 4628 1
343 . 1 1 62 62 SER H H 1 9.076 . . . . . . . . . . . . 4628 1
344 . 1 1 62 62 SER HA H 1 3.988 . . . . . . . . . . . . 4628 1
345 . 1 1 62 62 SER HB2 H 1 3.262 . . . . . . . . . . . . 4628 1
346 . 1 1 62 62 SER HB3 H 1 3.125 . . . . . . . . . . . . 4628 1
347 . 1 1 63 63 SER H H 1 8.089 . . . . . . . . . . . . 4628 1
348 . 1 1 63 63 SER HA H 1 4.227 . . . . . . . . . . . . 4628 1
349 . 1 1 63 63 SER HB2 H 1 3.853 . . . . . . . . . . . . 4628 1
350 . 1 1 63 63 SER HB3 H 1 3.853 . . . . . . . . . . . . 4628 1
351 . 1 1 64 64 VAL H H 1 7.304 . . . . . . . . . . . . 4628 1
352 . 1 1 64 64 VAL HA H 1 4.127 . . . . . . . . . . . . 4628 1
353 . 1 1 64 64 VAL HB H 1 0.960 . . . . . . . . . . . . 4628 1
354 . 1 1 64 64 VAL HG11 H 1 0.274 . . . . . . . . . . . . 4628 1
355 . 1 1 64 64 VAL HG12 H 1 0.274 . . . . . . . . . . . . 4628 1
356 . 1 1 64 64 VAL HG13 H 1 0.274 . . . . . . . . . . . . 4628 1
357 . 1 1 64 64 VAL HG21 H 1 0.274 . . . . . . . . . . . . 4628 1
358 . 1 1 64 64 VAL HG22 H 1 0.274 . . . . . . . . . . . . 4628 1
359 . 1 1 64 64 VAL HG23 H 1 0.274 . . . . . . . . . . . . 4628 1
360 . 1 1 65 65 ARG H H 1 7.199 . . . . . . . . . . . . 4628 1
361 . 1 1 65 65 ARG HA H 1 3.648 . . . . . . . . . . . . 4628 1
362 . 1 1 65 65 ARG HB2 H 1 1.764 . . . . . . . . . . . . 4628 1
363 . 1 1 65 65 ARG HB3 H 1 1.734 . . . . . . . . . . . . 4628 1
364 . 1 1 65 65 ARG HG2 H 1 1.580 . . . . . . . . . . . . 4628 1
365 . 1 1 65 65 ARG HG3 H 1 1.580 . . . . . . . . . . . . 4628 1
366 . 1 1 65 65 ARG HD2 H 1 3.210 . . . . . . . . . . . . 4628 1
367 . 1 1 65 65 ARG HD3 H 1 3.210 . . . . . . . . . . . . 4628 1
368 . 1 1 65 65 ARG HE H 1 7.124 . . . . . . . . . . . . 4628 1
369 . 1 1 66 66 GLY H H 1 9.201 . . . . . . . . . . . . 4628 1
370 . 1 1 66 66 GLY HA2 H 1 4.292 . . . . . . . . . . . . 4628 1
371 . 1 1 66 66 GLY HA3 H 1 3.534 . . . . . . . . . . . . 4628 1
372 . 1 1 67 67 ARG H H 1 7.710 . . . . . . . . . . . . 4628 1
373 . 1 1 67 67 ARG HA H 1 4.604 . . . . . . . . . . . . 4628 1
374 . 1 1 67 67 ARG HB2 H 1 1.622 . . . . . . . . . . . . 4628 1
375 . 1 1 67 67 ARG HB3 H 1 1.622 . . . . . . . . . . . . 4628 1
376 . 1 1 67 67 ARG HG2 H 1 1.482 . . . . . . . . . . . . 4628 1
377 . 1 1 67 67 ARG HG3 H 1 1.407 . . . . . . . . . . . . 4628 1
378 . 1 1 67 67 ARG HD2 H 1 3.325 . . . . . . . . . . . . 4628 1
379 . 1 1 67 67 ARG HD3 H 1 3.325 . . . . . . . . . . . . 4628 1
380 . 1 1 67 67 ARG HE H 1 6.791 . . . . . . . . . . . . 4628 1
381 . 1 1 68 68 PHE H H 1 7.619 . . . . . . . . . . . . 4628 1
382 . 1 1 68 68 PHE HA H 1 6.116 . . . . . . . . . . . . 4628 1
383 . 1 1 68 68 PHE HB2 H 1 2.955 . . . . . . . . . . . . 4628 1
384 . 1 1 68 68 PHE HB3 H 1 2.955 . . . . . . . . . . . . 4628 1
385 . 1 1 68 68 PHE HZ H 1 7.092 . . . . . . . . . . . . 4628 1
386 . 1 1 68 68 PHE HE2 H 1 7.045 . . . . . . . . . . . . 4628 1
387 . 1 1 68 68 PHE HD2 H 1 7.304 . . . . . . . . . . . . 4628 1
388 . 1 1 69 69 THR H H 1 8.890 . . . . . . . . . . . . 4628 1
389 . 1 1 69 69 THR HA H 1 5.143 . . . . . . . . . . . . 4628 1
390 . 1 1 69 69 THR HB H 1 3.887 . . . . . . . . . . . . 4628 1
391 . 1 1 69 69 THR HG21 H 1 1.198 . . . . . . . . . . . . 4628 1
392 . 1 1 69 69 THR HG22 H 1 1.198 . . . . . . . . . . . . 4628 1
393 . 1 1 69 69 THR HG23 H 1 1.198 . . . . . . . . . . . . 4628 1
394 . 1 1 70 70 ILE H H 1 9.450 . . . . . . . . . . . . 4628 1
395 . 1 1 70 70 ILE HA H 1 5.751 . . . . . . . . . . . . 4628 1
396 . 1 1 70 70 ILE HB H 1 1.610 . . . . . . . . . . . . 4628 1
397 . 1 1 70 70 ILE HG12 H 1 1.172 . . . . . . . . . . . . 4628 1
398 . 1 1 70 70 ILE HG21 H 1 1.010 . . . . . . . . . . . . 4628 1
399 . 1 1 70 70 ILE HG22 H 1 1.010 . . . . . . . . . . . . 4628 1
400 . 1 1 70 70 ILE HG23 H 1 1.010 . . . . . . . . . . . . 4628 1
401 . 1 1 70 70 ILE HD11 H 1 0.745 . . . . . . . . . . . . 4628 1
402 . 1 1 70 70 ILE HD12 H 1 0.745 . . . . . . . . . . . . 4628 1
403 . 1 1 70 70 ILE HD13 H 1 0.745 . . . . . . . . . . . . 4628 1
404 . 1 1 71 71 SER H H 1 8.555 . . . . . . . . . . . . 4628 1
405 . 1 1 71 71 SER HA H 1 4.687 . . . . . . . . . . . . 4628 1
406 . 1 1 71 71 SER HB2 H 1 3.933 . . . . . . . . . . . . 4628 1
407 . 1 1 71 71 SER HB3 H 1 3.933 . . . . . . . . . . . . 4628 1
408 . 1 1 72 72 ARG H H 1 9.368 . . . . . . . . . . . . 4628 1
409 . 1 1 72 72 ARG HA H 1 5.346 . . . . . . . . . . . . 4628 1
410 . 1 1 73 73 ASP H H 1 8.842 . . . . . . . . . . . . 4628 1
411 . 1 1 73 73 ASP HA H 1 4.941 . . . . . . . . . . . . 4628 1
412 . 1 1 73 73 ASP HB2 H 1 3.076 . . . . . . . . . . . . 4628 1
413 . 1 1 73 73 ASP HB3 H 1 2.672 . . . . . . . . . . . . 4628 1
414 . 1 1 74 74 ASN H H 1 9.182 . . . . . . . . . . . . 4628 1
415 . 1 1 74 74 ASN HA H 1 4.609 . . . . . . . . . . . . 4628 1
416 . 1 1 74 74 ASN HB2 H 1 2.785 . . . . . . . . . . . . 4628 1
417 . 1 1 74 74 ASN HB3 H 1 2.692 . . . . . . . . . . . . 4628 1
418 . 1 1 74 74 ASN HD21 H 1 7.214 . . . . . . . . . . . . 4628 1
419 . 1 1 74 74 ASN HD22 H 1 6.514 . . . . . . . . . . . . 4628 1
420 . 1 1 75 75 ALA H H 1 8.504 . . . . . . . . . . . . 4628 1
421 . 1 1 75 75 ALA HA H 1 4.330 . . . . . . . . . . . . 4628 1
422 . 1 1 75 75 ALA HB1 H 1 1.579 . . . . . . . . . . . . 4628 1
423 . 1 1 75 75 ALA HB2 H 1 1.579 . . . . . . . . . . . . 4628 1
424 . 1 1 75 75 ALA HB3 H 1 1.579 . . . . . . . . . . . . 4628 1
425 . 1 1 76 76 LYS H H 1 7.407 . . . . . . . . . . . . 4628 1
426 . 1 1 76 76 LYS HA H 1 4.387 . . . . . . . . . . . . 4628 1
427 . 1 1 76 76 LYS HB2 H 1 1.510 . . . . . . . . . . . . 4628 1
428 . 1 1 76 76 LYS HB3 H 1 1.510 . . . . . . . . . . . . 4628 1
429 . 1 1 77 77 LYS H H 1 8.089 . . . . . . . . . . . . 4628 1
430 . 1 1 77 77 LYS HA H 1 4.113 . . . . . . . . . . . . 4628 1
431 . 1 1 78 78 THR H H 1 7.712 . . . . . . . . . . . . 4628 1
432 . 1 1 78 78 THR HA H 1 5.531 . . . . . . . . . . . . 4628 1
433 . 1 1 78 78 THR HB H 1 3.479 . . . . . . . . . . . . 4628 1
434 . 1 1 78 78 THR HG21 H 1 0.613 . . . . . . . . . . . . 4628 1
435 . 1 1 78 78 THR HG22 H 1 0.613 . . . . . . . . . . . . 4628 1
436 . 1 1 78 78 THR HG23 H 1 0.613 . . . . . . . . . . . . 4628 1
437 . 1 1 79 79 VAL H H 1 8.893 . . . . . . . . . . . . 4628 1
438 . 1 1 79 79 VAL HA H 1 5.060 . . . . . . . . . . . . 4628 1
439 . 1 1 79 79 VAL HB H 1 2.332 . . . . . . . . . . . . 4628 1
440 . 1 1 79 79 VAL HG11 H 1 1.145 . . . . . . . . . . . . 4628 1
441 . 1 1 79 79 VAL HG12 H 1 1.145 . . . . . . . . . . . . 4628 1
442 . 1 1 79 79 VAL HG13 H 1 1.145 . . . . . . . . . . . . 4628 1
443 . 1 1 79 79 VAL HG21 H 1 0.985 . . . . . . . . . . . . 4628 1
444 . 1 1 79 79 VAL HG22 H 1 0.985 . . . . . . . . . . . . 4628 1
445 . 1 1 79 79 VAL HG23 H 1 0.985 . . . . . . . . . . . . 4628 1
446 . 1 1 80 80 TYR H H 1 9.188 . . . . . . . . . . . . 4628 1
447 . 1 1 80 80 TYR HA H 1 5.685 . . . . . . . . . . . . 4628 1
448 . 1 1 80 80 TYR HB2 H 1 2.885 . . . . . . . . . . . . 4628 1
449 . 1 1 80 80 TYR HB3 H 1 2.759 . . . . . . . . . . . . 4628 1
450 . 1 1 80 80 TYR HD1 H 1 6.972 . . . . . . . . . . . . 4628 1
451 . 1 1 80 80 TYR HE1 H 1 6.705 . . . . . . . . . . . . 4628 1
452 . 1 1 81 81 LEU H H 1 8.876 . . . . . . . . . . . . 4628 1
453 . 1 1 81 81 LEU HA H 1 4.808 . . . . . . . . . . . . 4628 1
454 . 1 1 81 81 LEU HB2 H 1 0.876 . . . . . . . . . . . . 4628 1
455 . 1 1 81 81 LEU HB3 H 1 0.876 . . . . . . . . . . . . 4628 1
456 . 1 1 81 81 LEU HG H 1 0.630 . . . . . . . . . . . . 4628 1
457 . 1 1 81 81 LEU HD11 H 1 0.289 . . . . . . . . . . . . 4628 1
458 . 1 1 81 81 LEU HD12 H 1 0.289 . . . . . . . . . . . . 4628 1
459 . 1 1 81 81 LEU HD13 H 1 0.289 . . . . . . . . . . . . 4628 1
460 . 1 1 81 81 LEU HD21 H 1 -0.356 . . . . . . . . . . . . 4628 1
461 . 1 1 81 81 LEU HD22 H 1 -0.356 . . . . . . . . . . . . 4628 1
462 . 1 1 81 81 LEU HD23 H 1 -0.356 . . . . . . . . . . . . 4628 1
463 . 1 1 82 82 GLN H H 1 9.057 . . . . . . . . . . . . 4628 1
464 . 1 1 82 82 GLN HA H 1 4.254 . . . . . . . . . . . . 4628 1
465 . 1 1 82 82 GLN HB2 H 1 2.073 . . . . . . . . . . . . 4628 1
466 . 1 1 82 82 GLN HB3 H 1 1.923 . . . . . . . . . . . . 4628 1
467 . 1 1 82 82 GLN HG2 H 1 2.409 . . . . . . . . . . . . 4628 1
468 . 1 1 82 82 GLN HG3 H 1 2.409 . . . . . . . . . . . . 4628 1
469 . 1 1 82 82 GLN HE21 H 1 7.055 . . . . . . . . . . . . 4628 1
470 . 1 1 82 82 GLN HE22 H 1 6.937 . . . . . . . . . . . . 4628 1
471 . 1 1 83 83 MET H H 1 8.870 . . . . . . . . . . . . 4628 1
472 . 1 1 83 83 MET HA H 1 3.967 . . . . . . . . . . . . 4628 1
473 . 1 1 83 83 MET HB2 H 1 1.777 . . . . . . . . . . . . 4628 1
474 . 1 1 83 83 MET HB3 H 1 1.035 . . . . . . . . . . . . 4628 1
475 . 1 1 83 83 MET HG2 H 1 1.510 . . . . . . . . . . . . 4628 1
476 . 1 1 83 83 MET HG3 H 1 0.113 . . . . . . . . . . . . 4628 1
477 . 1 1 83 83 MET HE1 H 1 1.777 . . . . . . . . . . . . 4628 1
478 . 1 1 83 83 MET HE2 H 1 1.777 . . . . . . . . . . . . 4628 1
479 . 1 1 83 83 MET HE3 H 1 1.777 . . . . . . . . . . . . 4628 1
480 . 1 1 84 84 ASN H H 1 7.636 . . . . . . . . . . . . 4628 1
481 . 1 1 84 84 ASN HA H 1 5.164 . . . . . . . . . . . . 4628 1
482 . 1 1 84 84 ASN HB2 H 1 3.164 . . . . . . . . . . . . 4628 1
483 . 1 1 84 84 ASN HB3 H 1 2.808 . . . . . . . . . . . . 4628 1
484 . 1 1 84 84 ASN HD21 H 1 7.408 . . . . . . . . . . . . 4628 1
485 . 1 1 84 84 ASN HD22 H 1 6.818 . . . . . . . . . . . . 4628 1
486 . 1 1 85 85 SER H H 1 8.609 . . . . . . . . . . . . 4628 1
487 . 1 1 85 85 SER HA H 1 4.074 . . . . . . . . . . . . 4628 1
488 . 1 1 85 85 SER HB2 H 1 3.676 . . . . . . . . . . . . 4628 1
489 . 1 1 85 85 SER HB3 H 1 3.676 . . . . . . . . . . . . 4628 1
490 . 1 1 86 86 LEU H H 1 8.128 . . . . . . . . . . . . 4628 1
491 . 1 1 86 86 LEU HA H 1 3.979 . . . . . . . . . . . . 4628 1
492 . 1 1 86 86 LEU HB2 H 1 1.453 . . . . . . . . . . . . 4628 1
493 . 1 1 86 86 LEU HB3 H 1 1.314 . . . . . . . . . . . . 4628 1
494 . 1 1 86 86 LEU HG H 1 0.919 . . . . . . . . . . . . 4628 1
495 . 1 1 86 86 LEU HD11 H 1 0.555 . . . . . . . . . . . . 4628 1
496 . 1 1 86 86 LEU HD12 H 1 0.555 . . . . . . . . . . . . 4628 1
497 . 1 1 86 86 LEU HD13 H 1 0.555 . . . . . . . . . . . . 4628 1
498 . 1 1 86 86 LEU HD21 H 1 0.555 . . . . . . . . . . . . 4628 1
499 . 1 1 86 86 LEU HD22 H 1 0.555 . . . . . . . . . . . . 4628 1
500 . 1 1 86 86 LEU HD23 H 1 0.555 . . . . . . . . . . . . 4628 1
501 . 1 1 87 87 LYS H H 1 9.645 . . . . . . . . . . . . 4628 1
502 . 1 1 87 87 LYS HA H 1 4.897 . . . . . . . . . . . . 4628 1
503 . 1 1 87 87 LYS HB2 H 1 2.140 . . . . . . . . . . . . 4628 1
504 . 1 1 87 87 LYS HB3 H 1 2.140 . . . . . . . . . . . . 4628 1
505 . 1 1 87 87 LYS HG2 H 1 1.616 . . . . . . . . . . . . 4628 1
506 . 1 1 87 87 LYS HG3 H 1 1.616 . . . . . . . . . . . . 4628 1
507 . 1 1 87 87 LYS HD2 H 1 1.509 . . . . . . . . . . . . 4628 1
508 . 1 1 87 87 LYS HD3 H 1 1.509 . . . . . . . . . . . . 4628 1
509 . 1 1 88 88 PRO HA H 1 3.864 . . . . . . . . . . . . 4628 1
510 . 1 1 88 88 PRO HB2 H 1 2.147 . . . . . . . . . . . . 4628 1
511 . 1 1 88 88 PRO HB3 H 1 1.962 . . . . . . . . . . . . 4628 1
512 . 1 1 88 88 PRO HG2 H 1 2.296 . . . . . . . . . . . . 4628 1
513 . 1 1 88 88 PRO HG3 H 1 2.296 . . . . . . . . . . . . 4628 1
514 . 1 1 88 88 PRO HD2 H 1 3.652 . . . . . . . . . . . . 4628 1
515 . 1 1 88 88 PRO HD3 H 1 3.652 . . . . . . . . . . . . 4628 1
516 . 1 1 89 89 GLU H H 1 9.291 . . . . . . . . . . . . 4628 1
517 . 1 1 89 89 GLU HA H 1 4.345 . . . . . . . . . . . . 4628 1
518 . 1 1 89 89 GLU HB2 H 1 2.098 . . . . . . . . . . . . 4628 1
519 . 1 1 89 89 GLU HB3 H 1 2.098 . . . . . . . . . . . . 4628 1
520 . 1 1 89 89 GLU HG2 H 1 2.227 . . . . . . . . . . . . 4628 1
521 . 1 1 89 89 GLU HG3 H 1 2.227 . . . . . . . . . . . . 4628 1
522 . 1 1 90 90 ASP H H 1 8.752 . . . . . . . . . . . . 4628 1
523 . 1 1 90 90 ASP HA H 1 4.830 . . . . . . . . . . . . 4628 1
524 . 1 1 90 90 ASP HB2 H 1 3.124 . . . . . . . . . . . . 4628 1
525 . 1 1 90 90 ASP HB3 H 1 2.832 . . . . . . . . . . . . 4628 1
526 . 1 1 91 91 THR H H 1 7.936 . . . . . . . . . . . . 4628 1
527 . 1 1 91 91 THR HA H 1 4.457 . . . . . . . . . . . . 4628 1
528 . 1 1 91 91 THR HB H 1 4.356 . . . . . . . . . . . . 4628 1
529 . 1 1 91 91 THR HG21 H 1 1.545 . . . . . . . . . . . . 4628 1
530 . 1 1 91 91 THR HG22 H 1 1.545 . . . . . . . . . . . . 4628 1
531 . 1 1 91 91 THR HG23 H 1 1.545 . . . . . . . . . . . . 4628 1
532 . 1 1 91 91 THR HG1 H 1 5.886 . . . . . . . . . . . . 4628 1
533 . 1 1 92 92 ALA H H 1 9.189 . . . . . . . . . . . . 4628 1
534 . 1 1 92 92 ALA HA H 1 4.487 . . . . . . . . . . . . 4628 1
535 . 1 1 92 92 ALA HB1 H 1 1.148 . . . . . . . . . . . . 4628 1
536 . 1 1 92 92 ALA HB2 H 1 1.148 . . . . . . . . . . . . 4628 1
537 . 1 1 92 92 ALA HB3 H 1 1.148 . . . . . . . . . . . . 4628 1
538 . 1 1 93 93 VAL H H 1 7.537 . . . . . . . . . . . . 4628 1
539 . 1 1 93 93 VAL HA H 1 4.465 . . . . . . . . . . . . 4628 1
540 . 1 1 93 93 VAL HB H 1 2.000 . . . . . . . . . . . . 4628 1
541 . 1 1 93 93 VAL HG11 H 1 1.040 . . . . . . . . . . . . 4628 1
542 . 1 1 93 93 VAL HG12 H 1 1.040 . . . . . . . . . . . . 4628 1
543 . 1 1 93 93 VAL HG13 H 1 1.040 . . . . . . . . . . . . 4628 1
544 . 1 1 93 93 VAL HG21 H 1 0.873 . . . . . . . . . . . . 4628 1
545 . 1 1 93 93 VAL HG22 H 1 0.873 . . . . . . . . . . . . 4628 1
546 . 1 1 93 93 VAL HG23 H 1 0.873 . . . . . . . . . . . . 4628 1
547 . 1 1 94 94 TYR H H 1 9.766 . . . . . . . . . . . . 4628 1
548 . 1 1 94 94 TYR HA H 1 5.433 . . . . . . . . . . . . 4628 1
549 . 1 1 94 94 TYR HB2 H 1 3.098 . . . . . . . . . . . . 4628 1
550 . 1 1 94 94 TYR HB3 H 1 2.844 . . . . . . . . . . . . 4628 1
551 . 1 1 94 94 TYR HD1 H 1 7.046 . . . . . . . . . . . . 4628 1
552 . 1 1 94 94 TYR HD2 H 1 10.499 . . . . . . . . . . . . 4628 1
553 . 1 1 94 94 TYR HH H 1 6.842 . . . . . . . . . . . . 4628 1
554 . 1 1 95 95 THR H H 1 9.375 . . . . . . . . . . . . 4628 1
555 . 1 1 95 95 THR HA H 1 5.201 . . . . . . . . . . . . 4628 1
556 . 1 1 95 95 THR HB H 1 3.709 . . . . . . . . . . . . 4628 1
557 . 1 1 95 95 THR HG21 H 1 1.323 . . . . . . . . . . . . 4628 1
558 . 1 1 95 95 THR HG22 H 1 1.323 . . . . . . . . . . . . 4628 1
559 . 1 1 95 95 THR HG23 H 1 1.323 . . . . . . . . . . . . 4628 1
560 . 1 1 96 96 CYS H H 1 10.178 . . . . . . . . . . . . 4628 1
561 . 1 1 96 96 CYS HB2 H 1 2.199 . . . . . . . . . . . . 4628 1
562 . 1 1 96 96 CYS HB3 H 1 2.199 . . . . . . . . . . . . 4628 1
563 . 1 1 97 97 GLY H H 1 8.593 . . . . . . . . . . . . 4628 1
564 . 1 1 97 97 GLY HA2 H 1 4.880 . . . . . . . . . . . . 4628 1
565 . 1 1 97 97 GLY HA3 H 1 4.880 . . . . . . . . . . . . 4628 1
566 . 1 1 98 98 ALA H H 1 8.142 . . . . . . . . . . . . 4628 1
567 . 1 1 98 98 ALA HA H 1 5.525 . . . . . . . . . . . . 4628 1
568 . 1 1 98 98 ALA HB1 H 1 1.228 . . . . . . . . . . . . 4628 1
569 . 1 1 98 98 ALA HB2 H 1 1.228 . . . . . . . . . . . . 4628 1
570 . 1 1 98 98 ALA HB3 H 1 1.228 . . . . . . . . . . . . 4628 1
571 . 1 1 99 99 GLY H H 1 7.858 . . . . . . . . . . . . 4628 1
572 . 1 1 99 99 GLY HA2 H 1 4.032 . . . . . . . . . . . . 4628 1
573 . 1 1 99 99 GLY HA3 H 1 4.032 . . . . . . . . . . . . 4628 1
574 . 1 1 100 100 GLU H H 1 7.864 . . . . . . . . . . . . 4628 1
575 . 1 1 100 100 GLU HA H 1 4.580 . . . . . . . . . . . . 4628 1
576 . 1 1 100 100 GLU HB2 H 1 1.891 . . . . . . . . . . . . 4628 1
577 . 1 1 100 100 GLU HB3 H 1 1.891 . . . . . . . . . . . . 4628 1
578 . 1 1 100 100 GLU HG2 H 1 2.132 . . . . . . . . . . . . 4628 1
579 . 1 1 100 100 GLU HG3 H 1 2.132 . . . . . . . . . . . . 4628 1
580 . 1 1 101 101 GLY H H 1 8.980 . . . . . . . . . . . . 4628 1
581 . 1 1 101 101 GLY HA2 H 1 3.799 . . . . . . . . . . . . 4628 1
582 . 1 1 101 101 GLY HA3 H 1 3.799 . . . . . . . . . . . . 4628 1
583 . 1 1 102 102 GLY H H 1 8.407 . . . . . . . . . . . . 4628 1
584 . 1 1 102 102 GLY HA2 H 1 4.153 . . . . . . . . . . . . 4628 1
585 . 1 1 102 102 GLY HA3 H 1 3.278 . . . . . . . . . . . . 4628 1
586 . 1 1 103 103 THR H H 1 7.236 . . . . . . . . . . . . 4628 1
587 . 1 1 103 103 THR HA H 1 4.314 . . . . . . . . . . . . 4628 1
588 . 1 1 103 103 THR HB H 1 4.083 . . . . . . . . . . . . 4628 1
589 . 1 1 103 103 THR HG21 H 1 1.123 . . . . . . . . . . . . 4628 1
590 . 1 1 103 103 THR HG22 H 1 1.123 . . . . . . . . . . . . 4628 1
591 . 1 1 103 103 THR HG23 H 1 1.123 . . . . . . . . . . . . 4628 1
592 . 1 1 104 104 TRP H H 1 8.350 . . . . . . . . . . . . 4628 1
593 . 1 1 104 104 TRP HA H 1 4.370 . . . . . . . . . . . . 4628 1
594 . 1 1 104 104 TRP HB2 H 1 2.992 . . . . . . . . . . . . 4628 1
595 . 1 1 104 104 TRP HB3 H 1 2.434 . . . . . . . . . . . . 4628 1
596 . 1 1 104 104 TRP HD1 H 1 7.259 . . . . . . . . . . . . 4628 1
597 . 1 1 104 104 TRP HE3 H 1 7.240 . . . . . . . . . . . . 4628 1
598 . 1 1 104 104 TRP HE1 H 1 10.132 . . . . . . . . . . . . 4628 1
599 . 1 1 104 104 TRP HZ3 H 1 6.557 . . . . . . . . . . . . 4628 1
600 . 1 1 104 104 TRP HZ2 H 1 6.814 . . . . . . . . . . . . 4628 1
601 . 1 1 104 104 TRP HH2 H 1 6.670 . . . . . . . . . . . . 4628 1
602 . 1 1 105 105 ASP H H 1 8.562 . . . . . . . . . . . . 4628 1
603 . 1 1 105 105 ASP HA H 1 4.875 . . . . . . . . . . . . 4628 1
604 . 1 1 105 105 ASP HB2 H 1 2.875 . . . . . . . . . . . . 4628 1
605 . 1 1 105 105 ASP HB3 H 1 2.533 . . . . . . . . . . . . 4628 1
606 . 1 1 106 106 SER H H 1 7.506 . . . . . . . . . . . . 4628 1
607 . 1 1 106 106 SER HA H 1 4.788 . . . . . . . . . . . . 4628 1
608 . 1 1 106 106 SER HB2 H 1 3.692 . . . . . . . . . . . . 4628 1
609 . 1 1 106 106 SER HB3 H 1 3.409 . . . . . . . . . . . . 4628 1
610 . 1 1 107 107 TRP H H 1 8.382 . . . . . . . . . . . . 4628 1
611 . 1 1 107 107 TRP HA H 1 5.339 . . . . . . . . . . . . 4628 1
612 . 1 1 107 107 TRP HB2 H 1 3.289 . . . . . . . . . . . . 4628 1
613 . 1 1 107 107 TRP HB3 H 1 2.867 . . . . . . . . . . . . 4628 1
614 . 1 1 107 107 TRP HD1 H 1 6.909 . . . . . . . . . . . . 4628 1
615 . 1 1 107 107 TRP HE3 H 1 7.219 . . . . . . . . . . . . 4628 1
616 . 1 1 107 107 TRP HE1 H 1 9.171 . . . . . . . . . . . . 4628 1
617 . 1 1 107 107 TRP HZ3 H 1 5.658 . . . . . . . . . . . . 4628 1
618 . 1 1 107 107 TRP HZ2 H 1 7.037 . . . . . . . . . . . . 4628 1
619 . 1 1 107 107 TRP HH2 H 1 5.617 . . . . . . . . . . . . 4628 1
620 . 1 1 108 108 GLY H H 1 8.838 . . . . . . . . . . . . 4628 1
621 . 1 1 108 108 GLY HA2 H 1 4.417 . . . . . . . . . . . . 4628 1
622 . 1 1 108 108 GLY HA3 H 1 4.417 . . . . . . . . . . . . 4628 1
623 . 1 1 109 109 GLN H H 1 9.248 . . . . . . . . . . . . 4628 1
624 . 1 1 109 109 GLN HA H 1 4.437 . . . . . . . . . . . . 4628 1
625 . 1 1 109 109 GLN HB2 H 1 2.361 . . . . . . . . . . . . 4628 1
626 . 1 1 109 109 GLN HB3 H 1 2.265 . . . . . . . . . . . . 4628 1
627 . 1 1 109 109 GLN HG2 H 1 2.629 . . . . . . . . . . . . 4628 1
628 . 1 1 109 109 GLN HG3 H 1 2.629 . . . . . . . . . . . . 4628 1
629 . 1 1 109 109 GLN HE21 H 1 7.738 . . . . . . . . . . . . 4628 1
630 . 1 1 109 109 GLN HE22 H 1 7.067 . . . . . . . . . . . . 4628 1
631 . 1 1 110 110 GLY H H 1 9.101 . . . . . . . . . . . . 4628 1
632 . 1 1 110 110 GLY HA2 H 1 4.193 . . . . . . . . . . . . 4628 1
633 . 1 1 110 110 GLY HA3 H 1 4.087 . . . . . . . . . . . . 4628 1
634 . 1 1 111 111 THR H H 1 9.327 . . . . . . . . . . . . 4628 1
635 . 1 1 111 111 THR HA H 1 4.834 . . . . . . . . . . . . 4628 1
636 . 1 1 111 111 THR HB H 1 4.062 . . . . . . . . . . . . 4628 1
637 . 1 1 111 111 THR HG21 H 1 1.301 . . . . . . . . . . . . 4628 1
638 . 1 1 111 111 THR HG22 H 1 1.301 . . . . . . . . . . . . 4628 1
639 . 1 1 111 111 THR HG23 H 1 1.301 . . . . . . . . . . . . 4628 1
640 . 1 1 112 112 GLN H H 1 8.764 . . . . . . . . . . . . 4628 1
641 . 1 1 112 112 GLN HA H 1 4.514 . . . . . . . . . . . . 4628 1
642 . 1 1 112 112 GLN HB2 H 1 2.163 . . . . . . . . . . . . 4628 1
643 . 1 1 112 112 GLN HB3 H 1 2.102 . . . . . . . . . . . . 4628 1
644 . 1 1 112 112 GLN HG2 H 1 2.364 . . . . . . . . . . . . 4628 1
645 . 1 1 112 112 GLN HG3 H 1 2.364 . . . . . . . . . . . . 4628 1
646 . 1 1 112 112 GLN HE21 H 1 6.982 . . . . . . . . . . . . 4628 1
647 . 1 1 112 112 GLN HE22 H 1 6.730 . . . . . . . . . . . . 4628 1
648 . 1 1 113 113 VAL H H 1 8.852 . . . . . . . . . . . . 4628 1
649 . 1 1 113 113 VAL HA H 1 4.611 . . . . . . . . . . . . 4628 1
650 . 1 1 113 113 VAL HB H 1 2.384 . . . . . . . . . . . . 4628 1
651 . 1 1 113 113 VAL HG11 H 1 0.632 . . . . . . . . . . . . 4628 1
652 . 1 1 113 113 VAL HG12 H 1 0.632 . . . . . . . . . . . . 4628 1
653 . 1 1 113 113 VAL HG13 H 1 0.632 . . . . . . . . . . . . 4628 1
654 . 1 1 113 113 VAL HG21 H 1 0.632 . . . . . . . . . . . . 4628 1
655 . 1 1 113 113 VAL HG22 H 1 0.632 . . . . . . . . . . . . 4628 1
656 . 1 1 113 113 VAL HG23 H 1 0.632 . . . . . . . . . . . . 4628 1
657 . 1 1 114 114 THR H H 1 8.599 . . . . . . . . . . . . 4628 1
658 . 1 1 114 114 THR HA H 1 4.645 . . . . . . . . . . . . 4628 1
659 . 1 1 114 114 THR HB H 1 3.907 . . . . . . . . . . . . 4628 1
660 . 1 1 114 114 THR HG21 H 1 1.150 . . . . . . . . . . . . 4628 1
661 . 1 1 114 114 THR HG22 H 1 1.150 . . . . . . . . . . . . 4628 1
662 . 1 1 114 114 THR HG23 H 1 1.150 . . . . . . . . . . . . 4628 1
663 . 1 1 115 115 VAL H H 1 8.449 . . . . . . . . . . . . 4628 1
664 . 1 1 115 115 VAL HA H 1 4.899 . . . . . . . . . . . . 4628 1
665 . 1 1 115 115 VAL HB H 1 1.917 . . . . . . . . . . . . 4628 1
666 . 1 1 115 115 VAL HG11 H 1 0.663 . . . . . . . . . . . . 4628 1
667 . 1 1 115 115 VAL HG12 H 1 0.663 . . . . . . . . . . . . 4628 1
668 . 1 1 115 115 VAL HG13 H 1 0.663 . . . . . . . . . . . . 4628 1
669 . 1 1 115 115 VAL HG21 H 1 0.464 . . . . . . . . . . . . 4628 1
670 . 1 1 115 115 VAL HG22 H 1 0.464 . . . . . . . . . . . . 4628 1
671 . 1 1 115 115 VAL HG23 H 1 0.464 . . . . . . . . . . . . 4628 1
672 . 1 1 116 116 SER H H 1 8.706 . . . . . . . . . . . . 4628 1
673 . 1 1 116 116 SER HA H 1 4.561 . . . . . . . . . . . . 4628 1
674 . 1 1 116 116 SER HB2 H 1 3.907 . . . . . . . . . . . . 4628 1
675 . 1 1 116 116 SER HB3 H 1 3.778 . . . . . . . . . . . . 4628 1
676 . 1 1 117 117 SER H H 1 8.136 . . . . . . . . . . . . 4628 1
677 . 1 1 117 117 SER HA H 1 4.337 . . . . . . . . . . . . 4628 1
678 . 1 1 117 117 SER HB2 H 1 3.868 . . . . . . . . . . . . 4628 1
679 . 1 1 117 117 SER HB3 H 1 3.868 . . . . . . . . . . . . 4628 1
stop_
save_
########################
# Coupling constants #
########################
save_coupling_constants_set_1
_Coupling_constant_list.Sf_category coupling_constants
_Coupling_constant_list.Sf_framecode coupling_constants_set_1
_Coupling_constant_list.Entry_ID 4628
_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 500
_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 . 4628 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_asym_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_asym_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 VAL H H 1 . . 1 1 2 2 VAL HA H 1 . 10.2 . . . . . . . . . . . . . . . . 4628 1
2 3JHNHA . 1 1 3 3 GLN H H 1 . . 1 1 3 3 GLN HA H 1 . 10.5 . . . . . . . . . . . . . . . . 4628 1
3 3JHNHA . 1 1 4 4 LEU H H 1 . . 1 1 4 4 LEU HA H 1 . 9.6 . . . . . . . . . . . . . . . . 4628 1
4 3JHNHA . 1 1 5 5 GLN H H 1 . . 1 1 5 5 GLN HA H 1 . 7.8 . . . . . . . . . . . . . . . . 4628 1
5 3JHNHA . 1 1 7 7 SER H H 1 . . 1 1 7 7 SER HA H 1 . 10.3 . . . . . . . . . . . . . . . . 4628 1
6 3JHNHA . 1 1 11 11 LEU H H 1 . . 1 1 11 11 LEU HA H 1 . 10.3 . . . . . . . . . . . . . . . . 4628 1
7 3JHNHA . 1 1 12 12 VAL H H 1 . . 1 1 12 12 VAL HA H 1 . 9.3 . . . . . . . . . . . . . . . . 4628 1
8 3JHNHA . 1 1 13 13 GLN H H 1 . . 1 1 13 13 GLN HA H 1 . 8.3 . . . . . . . . . . . . . . . . 4628 1
9 3JHNHA . 1 1 14 14 ALA H H 1 . . 1 1 14 14 ALA HA H 1 . 7.3 . . . . . . . . . . . . . . . . 4628 1
10 3JHNHA . 1 1 17 17 SER H H 1 . . 1 1 17 17 SER HA H 1 . 10.4 . . . . . . . . . . . . . . . . 4628 1
11 3JHNHA . 1 1 18 18 LEU H H 1 . . 1 1 18 18 LEU HA H 1 . 6.6 . . . . . . . . . . . . . . . . 4628 1
12 3JHNHA . 1 1 20 20 LEU H H 1 . . 1 1 20 20 LEU HA H 1 . 10.4 . . . . . . . . . . . . . . . . 4628 1
13 3JHNHA . 1 1 21 21 SER H H 1 . . 1 1 21 21 SER HA H 1 . 10.0 . . . . . . . . . . . . . . . . 4628 1
14 3JHNHA . 1 1 23 23 ALA H H 1 . . 1 1 23 23 ALA HA H 1 . 3.8 . . . . . . . . . . . . . . . . 4628 1
15 3JHNHA . 1 1 24 24 ALA H H 1 . . 1 1 24 24 ALA HA H 1 . 12.1 . . . . . . . . . . . . . . . . 4628 1
16 3JHNHA . 1 1 25 25 SER H H 1 . . 1 1 25 25 SER HA H 1 . 10.1 . . . . . . . . . . . . . . . . 4628 1
17 3JHNHA . 1 1 27 27 ARG H H 1 . . 1 1 27 27 ARG HA H 1 . 11.3 . . . . . . . . . . . . . . . . 4628 1
18 3JHNHA . 1 1 28 28 THR H H 1 . . 1 1 28 28 THR HA H 1 . 10.3 . . . . . . . . . . . . . . . . 4628 1
19 3JHNHA . 1 1 30 30 SER H H 1 . . 1 1 30 30 SER HA H 1 . 9.2 . . . . . . . . . . . . . . . . 4628 1
20 3JHNHA . 1 1 32 32 TYR H H 1 . . 1 1 32 32 TYR HA H 1 . 10.0 . . . . . . . . . . . . . . . . 4628 1
21 3JHNHA . 1 1 34 34 MET H H 1 . . 1 1 34 34 MET HA H 1 . 10.1 . . . . . . . . . . . . . . . . 4628 1
22 3JHNHA . 1 1 36 36 TRP H H 1 . . 1 1 36 36 TRP HA H 1 . 10.8 . . . . . . . . . . . . . . . . 4628 1
23 3JHNHA . 1 1 37 37 PHE H H 1 . . 1 1 37 37 PHE HA H 1 . 11.4 . . . . . . . . . . . . . . . . 4628 1
24 3JHNHA . 1 1 38 38 ARG H H 1 . . 1 1 38 38 ARG HA H 1 . 10.4 . . . . . . . . . . . . . . . . 4628 1
25 3JHNHA . 1 1 39 39 GLN H H 1 . . 1 1 39 39 GLN HA H 1 . 9.7 . . . . . . . . . . . . . . . . 4628 1
26 3JHNHA . 1 1 44 44 GLU H H 1 . . 1 1 44 44 GLU HA H 1 . 9.7 . . . . . . . . . . . . . . . . 4628 1
27 3JHNHA . 1 1 45 45 ARG H H 1 . . 1 1 45 45 ARG HA H 1 . 8.5 . . . . . . . . . . . . . . . . 4628 1
28 3JHNHA . 1 1 46 46 GLU H H 1 . . 1 1 46 46 GLU HA H 1 . 10.7 . . . . . . . . . . . . . . . . 4628 1
29 3JHNHA . 1 1 48 48 VAL H H 1 . . 1 1 48 48 VAL HA H 1 . 10.6 . . . . . . . . . . . . . . . . 4628 1
30 3JHNHA . 1 1 49 49 ALA H H 1 . . 1 1 49 49 ALA HA H 1 . 9.5 . . . . . . . . . . . . . . . . 4628 1
31 3JHNHA . 1 1 50 50 ALA H H 1 . . 1 1 50 50 ALA HA H 1 . 9.4 . . . . . . . . . . . . . . . . 4628 1
32 3JHNHA . 1 1 52 52 ASN H H 1 . . 1 1 52 52 ASN HA H 1 . 10.9 . . . . . . . . . . . . . . . . 4628 1
33 3JHNHA . 1 1 53 53 TRP H H 1 . . 1 1 53 53 TRP HA H 1 . 10.7 . . . . . . . . . . . . . . . . 4628 1
34 3JHNHA . 1 1 59 59 TYR H H 1 . . 1 1 59 59 TYR HA H 1 . 11.8 . . . . . . . . . . . . . . . . 4628 1
35 3JHNHA . 1 1 64 64 VAL H H 1 . . 1 1 64 64 VAL HA H 1 . 10.4 . . . . . . . . . . . . . . . . 4628 1
36 3JHNHA . 1 1 70 70 ILE H H 1 . . 1 1 70 70 ILE HA H 1 . 11.3 . . . . . . . . . . . . . . . . 4628 1
37 3JHNHA . 1 1 74 74 ASN H H 1 . . 1 1 74 74 ASN HA H 1 . 9.6 . . . . . . . . . . . . . . . . 4628 1
38 3JHNHA . 1 1 75 75 ALA H H 1 . . 1 1 75 75 ALA HA H 1 . 11.2 . . . . . . . . . . . . . . . . 4628 1
39 3JHNHA . 1 1 80 80 TYR H H 1 . . 1 1 80 80 TYR HA H 1 . 11.2 . . . . . . . . . . . . . . . . 4628 1
40 3JHNHA . 1 1 92 92 ALA H H 1 . . 1 1 92 92 ALA HA H 1 . 8.7 . . . . . . . . . . . . . . . . 4628 1
41 3JHNHA . 1 1 93 93 VAL H H 1 . . 1 1 93 93 VAL HA H 1 . 11.4 . . . . . . . . . . . . . . . . 4628 1
42 3JHNHA . 1 1 94 94 TYR H H 1 . . 1 1 94 94 TYR HA H 1 . 11.5 . . . . . . . . . . . . . . . . 4628 1
43 3JHNHA . 1 1 95 95 THR H H 1 . . 1 1 95 95 THR HA H 1 . 9.6 . . . . . . . . . . . . . . . . 4628 1
44 3JHNHA . 1 1 113 113 VAL H H 1 . . 1 1 113 113 VAL HA H 1 . 9.6 . . . . . . . . . . . . . . . . 4628 1
45 3JHNHA . 1 1 114 114 THR H H 1 . . 1 1 114 114 THR HA H 1 . 10.2 . . . . . . . . . . . . . . . . 4628 1
46 3JHNHA . 1 1 116 116 SER H H 1 . . 1 1 116 116 SER HA H 1 . 10.4 . . . . . . . . . . . . . . . . 4628 1
stop_
save_