data_5148
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 5148
_Entry.Title
;
NMR Structure of the [2Fe-2S] Ferredoxin Domain from Soluble Methane
Monooxygenase Reductase and Interaction with its Hydroxylase
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2001-09-12
_Entry.Accession_date 2001-09-13
_Entry.Last_release_date 2002-01-23
_Entry.Original_release_date 2002-01-23
_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 J. Muller . . . 5148
2 A. Lugovskoy . A. . 5148
3 G. Wagner . . . 5148
4 S. Lippard . J. . 5148
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 5148
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 494 5148
'13C chemical shifts' 312 5148
'15N chemical shifts' 79 5148
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 . . 2002-01-23 2001-09-12 original author . 5148
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 5148
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code 21633978
_Citation.DOI .
_Citation.PubMed_ID 11772001
_Citation.Full_citation .
_Citation.Title
;
NMR Structure of the [2Fe-2S] Ferredoxin Domain from Soluble Methane
Monooxygenase Reductase and Interaction with its Hydroxylase
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Biochemistry
_Citation.Journal_name_full .
_Citation.Journal_volume 41
_Citation.Journal_issue 1
_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 42
_Citation.Page_last 51
_Citation.Year 2002
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 J. Muller . . . 5148 1
2 A. Lugovskoy . A. . 5148 1
3 G. Wagner . . . 5148 1
4 S. Lippard . J. . 5148 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'[2Fe-2S] ferredoxin' 5148 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_MMOR
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_MMOR
_Assembly.Entry_ID 5148
_Assembly.ID 1
_Assembly.Name 'METHANE MONOOXYGENASE COMPONENT C'
_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 yes
_Assembly.Thiol_state 'other bound, and free'
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number 1.14.13.25
_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 5148 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 'methane monooxygenase component C' 1 $MMOR . . . native . . . . . 5148 1
2 'FE2/S2 CLUSTER' 2 $FES . . . native . . . . . 5148 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 'metal coordination' single . 2 . 2 FES 1 1 FE1 . 1 . 1 CYS 42 42 SG . . . . . . . . . . 5148 1
2 'metal coordination' single . 2 . 2 FES 1 1 FE1 . 1 . 1 CYS 47 47 SG . . . . . . . . . . 5148 1
3 'metal coordination' single . 2 . 2 FES 1 1 FE2 . 1 . 1 CYS 50 50 SG . . . . . . . . . . 5148 1
4 'metal coordination' single . 2 . 2 FES 1 1 FE2 . 1 . 1 CYS 82 82 SG . . . . . . . . . . 5148 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
'METHANE MONOOXYGENASE COMPONENT C' system 5148 1
MMOR abbreviation 5148 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_MMOR
_Entity.Sf_category entity
_Entity.Sf_framecode MMOR
_Entity.Entry_ID 5148
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name '[2Fe-2S] domain of Methane Monooxygenase Reductase'
_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
;
MQRVHTITAVTEDGESLRFE
CRSDEDVITAALRQNIFLMS
SCREGGCATCKALCSEGDYD
LKGCSVQALPPEEEEEGLVL
LCRTYPKTDLEIELPYTH
;
_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 98
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'other bound, and free'
_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 .
_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 1JQ4 . "[2fe-2s] Domain Of Methane Monooxygenase Reductase From Methylococcus Capsulatus (Bath)" . . . . . 100.00 98 100.00 100.00 5.61e-64 . . . . 5148 1
2 no GB AAB62391 . "methane monooxygenase component C [Methylococcus capsulatus]" . . . . . 100.00 348 100.00 100.00 6.62e-62 . . . . 5148 1
3 no GB AAU92722 . "methane monooxygenase, C subunit [Methylococcus capsulatus str. Bath]" . . . . . 100.00 348 100.00 100.00 6.62e-62 . . . . 5148 1
4 no REF WP_010960487 . "methane monooxygenase [Methylococcus capsulatus]" . . . . . 100.00 348 100.00 100.00 6.62e-62 . . . . 5148 1
5 no REF YP_113665 . "methane monooxygenase subunit C [Methylococcus capsulatus str. Bath]" . . . . . 100.00 348 100.00 100.00 6.62e-62 . . . . 5148 1
6 no SP P22868 . "RecName: Full=Methane monooxygenase component C; AltName: Full=Methane hydroxylase; AltName: Full=Methane monooxygenase reducta" . . . . . 100.00 348 100.00 100.00 6.62e-62 . . . . 5148 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'[2Fe-2S] domain of Methane Monooxygenase Reductase' common 5148 1
MMOR-Fd abbreviation 5148 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 . MET . 5148 1
2 . GLN . 5148 1
3 . ARG . 5148 1
4 . VAL . 5148 1
5 . HIS . 5148 1
6 . THR . 5148 1
7 . ILE . 5148 1
8 . THR . 5148 1
9 . ALA . 5148 1
10 . VAL . 5148 1
11 . THR . 5148 1
12 . GLU . 5148 1
13 . ASP . 5148 1
14 . GLY . 5148 1
15 . GLU . 5148 1
16 . SER . 5148 1
17 . LEU . 5148 1
18 . ARG . 5148 1
19 . PHE . 5148 1
20 . GLU . 5148 1
21 . CYS . 5148 1
22 . ARG . 5148 1
23 . SER . 5148 1
24 . ASP . 5148 1
25 . GLU . 5148 1
26 . ASP . 5148 1
27 . VAL . 5148 1
28 . ILE . 5148 1
29 . THR . 5148 1
30 . ALA . 5148 1
31 . ALA . 5148 1
32 . LEU . 5148 1
33 . ARG . 5148 1
34 . GLN . 5148 1
35 . ASN . 5148 1
36 . ILE . 5148 1
37 . PHE . 5148 1
38 . LEU . 5148 1
39 . MET . 5148 1
40 . SER . 5148 1
41 . SER . 5148 1
42 . CYS . 5148 1
43 . ARG . 5148 1
44 . GLU . 5148 1
45 . GLY . 5148 1
46 . GLY . 5148 1
47 . CYS . 5148 1
48 . ALA . 5148 1
49 . THR . 5148 1
50 . CYS . 5148 1
51 . LYS . 5148 1
52 . ALA . 5148 1
53 . LEU . 5148 1
54 . CYS . 5148 1
55 . SER . 5148 1
56 . GLU . 5148 1
57 . GLY . 5148 1
58 . ASP . 5148 1
59 . TYR . 5148 1
60 . ASP . 5148 1
61 . LEU . 5148 1
62 . LYS . 5148 1
63 . GLY . 5148 1
64 . CYS . 5148 1
65 . SER . 5148 1
66 . VAL . 5148 1
67 . GLN . 5148 1
68 . ALA . 5148 1
69 . LEU . 5148 1
70 . PRO . 5148 1
71 . PRO . 5148 1
72 . GLU . 5148 1
73 . GLU . 5148 1
74 . GLU . 5148 1
75 . GLU . 5148 1
76 . GLU . 5148 1
77 . GLY . 5148 1
78 . LEU . 5148 1
79 . VAL . 5148 1
80 . LEU . 5148 1
81 . LEU . 5148 1
82 . CYS . 5148 1
83 . ARG . 5148 1
84 . THR . 5148 1
85 . TYR . 5148 1
86 . PRO . 5148 1
87 . LYS . 5148 1
88 . THR . 5148 1
89 . ASP . 5148 1
90 . LEU . 5148 1
91 . GLU . 5148 1
92 . ILE . 5148 1
93 . GLU . 5148 1
94 . LEU . 5148 1
95 . PRO . 5148 1
96 . TYR . 5148 1
97 . THR . 5148 1
98 . HIS . 5148 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
. MET 1 1 5148 1
. GLN 2 2 5148 1
. ARG 3 3 5148 1
. VAL 4 4 5148 1
. HIS 5 5 5148 1
. THR 6 6 5148 1
. ILE 7 7 5148 1
. THR 8 8 5148 1
. ALA 9 9 5148 1
. VAL 10 10 5148 1
. THR 11 11 5148 1
. GLU 12 12 5148 1
. ASP 13 13 5148 1
. GLY 14 14 5148 1
. GLU 15 15 5148 1
. SER 16 16 5148 1
. LEU 17 17 5148 1
. ARG 18 18 5148 1
. PHE 19 19 5148 1
. GLU 20 20 5148 1
. CYS 21 21 5148 1
. ARG 22 22 5148 1
. SER 23 23 5148 1
. ASP 24 24 5148 1
. GLU 25 25 5148 1
. ASP 26 26 5148 1
. VAL 27 27 5148 1
. ILE 28 28 5148 1
. THR 29 29 5148 1
. ALA 30 30 5148 1
. ALA 31 31 5148 1
. LEU 32 32 5148 1
. ARG 33 33 5148 1
. GLN 34 34 5148 1
. ASN 35 35 5148 1
. ILE 36 36 5148 1
. PHE 37 37 5148 1
. LEU 38 38 5148 1
. MET 39 39 5148 1
. SER 40 40 5148 1
. SER 41 41 5148 1
. CYS 42 42 5148 1
. ARG 43 43 5148 1
. GLU 44 44 5148 1
. GLY 45 45 5148 1
. GLY 46 46 5148 1
. CYS 47 47 5148 1
. ALA 48 48 5148 1
. THR 49 49 5148 1
. CYS 50 50 5148 1
. LYS 51 51 5148 1
. ALA 52 52 5148 1
. LEU 53 53 5148 1
. CYS 54 54 5148 1
. SER 55 55 5148 1
. GLU 56 56 5148 1
. GLY 57 57 5148 1
. ASP 58 58 5148 1
. TYR 59 59 5148 1
. ASP 60 60 5148 1
. LEU 61 61 5148 1
. LYS 62 62 5148 1
. GLY 63 63 5148 1
. CYS 64 64 5148 1
. SER 65 65 5148 1
. VAL 66 66 5148 1
. GLN 67 67 5148 1
. ALA 68 68 5148 1
. LEU 69 69 5148 1
. PRO 70 70 5148 1
. PRO 71 71 5148 1
. GLU 72 72 5148 1
. GLU 73 73 5148 1
. GLU 74 74 5148 1
. GLU 75 75 5148 1
. GLU 76 76 5148 1
. GLY 77 77 5148 1
. LEU 78 78 5148 1
. VAL 79 79 5148 1
. LEU 80 80 5148 1
. LEU 81 81 5148 1
. CYS 82 82 5148 1
. ARG 83 83 5148 1
. THR 84 84 5148 1
. TYR 85 85 5148 1
. PRO 86 86 5148 1
. LYS 87 87 5148 1
. THR 88 88 5148 1
. ASP 89 89 5148 1
. LEU 90 90 5148 1
. GLU 91 91 5148 1
. ILE 92 92 5148 1
. GLU 93 93 5148 1
. LEU 94 94 5148 1
. PRO 95 95 5148 1
. TYR 96 96 5148 1
. THR 97 97 5148 1
. HIS 98 98 5148 1
stop_
save_
save_FES
_Entity.Sf_category entity
_Entity.Sf_framecode FES
_Entity.Entry_ID 5148
_Entity.ID 2
_Entity.BMRB_code .
_Entity.Name FES
_Entity.Type non-polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type .
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code .
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer .
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID FES
_Entity.Nonpolymer_comp_label $chem_comp_FES
_Entity.Number_of_monomers .
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state .
_Entity.Src_method .
_Entity.Parent_entity_ID 2
_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 .
_Entity.DB_query_revised_last_date .
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . FES . 5148 2
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 5148
_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 $MMOR . 414 organism . 'Methylococcus capsulatus' 'Methylococcus capsulatus' . . Bacteria . Methylococcus capsulatus (Bath) . . . . . . . . . . . . . . . . . . . . 5148 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 5148
_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 $MMOR . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pRED-Fd . . . . . . 5148 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_FES
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_FES
_Chem_comp.Entry_ID 5148
_Chem_comp.ID FES
_Chem_comp.Provenance .
_Chem_comp.Name 'FE2/S2 (INORGANIC) CLUSTER'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code FES
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2011-06-04
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code FES
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'Fe2 S2'
_Chem_comp.Formula_weight 175.820
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 1CZP
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Mon Jun 13 14:37:28 2011
;
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
[Fe]1S[Fe]S1 SMILES ACDLabs 10.04 5148 FES
S1[Fe]S[Fe]1 SMILES_CANONICAL CACTVS 3.341 5148 FES
S1[Fe]S[Fe]1 SMILES CACTVS 3.341 5148 FES
S1[Fe]S[Fe]1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5148 FES
S1[Fe]S[Fe]1 SMILES 'OpenEye OEToolkits' 1.5.0 5148 FES
InChI=1S/2Fe.2S InChI InChI 1.03 5148 FES
NIXDOXVAJZFRNF-UHFFFAOYSA-N InChIKey InChI 1.03 5148 FES
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
di-mu-sulfidediiron 'SYSTEMATIC NAME' ACDLabs 10.04 5148 FES
1,3-dithia-2$l^{2},4$l^{2}-diferracyclobutane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5148 FES
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
FE1 . FE1 . . FE . . N 0 . . . . no no . . . . 16.237 . 5.409 . 27.398 . 0.000 -0.213 -1.531 1 . 5148 FES
FE2 . FE2 . . FE . . N 0 . . . . no no . . . . 16.361 . 2.666 . 27.488 . 0.000 -0.213 1.531 2 . 5148 FES
S1 . S1 . . S . . N 0 . . . . no no . . . . 17.422 . 4.079 . 28.829 . 1.461 0.372 0.000 3 . 5148 FES
S2 . S2 . . S . . N 0 . . . . no no . . . . 15.380 . 3.919 . 25.972 . -1.461 0.372 0.000 4 . 5148 FES
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING FE1 S1 no N 1 . 5148 FES
2 . SING FE1 S2 no N 2 . 5148 FES
3 . SING FE2 S1 no N 3 . 5148 FES
4 . SING FE2 S2 no N 4 . 5148 FES
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 5148
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details
;
A proprietary protease inhibitor tablet has been used
("Complete Mini EDTA free" from Roche Diagnostics, Germany).
;
_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 '[2Fe-2S] domain of Methane Monooxygenase Reductase' '[U-13C; U-15N; U-70% 2H]' . . 1 $MMOR . . 0.5 . . mM . . . . 5148 1
2 'sodium phosphate buffer' . . . . . . . 50 . . mM . . . . 5148 1
3 DTT . . . . . . . 1 . . mM . . . . 5148 1
4 'sodium dithionite' . . . . . . . 1.5 . . mM . . . . 5148 1
5 NaN3 . . . . . . . 0.1 . . % . . . . 5148 1
6 'protease inhibitor' . . . . . . . 1 . . x . . . . 5148 1
stop_
save_
#######################
# Sample conditions #
#######################
save_condition_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode condition_1
_Sample_condition_list.Entry_ID 5148
_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 7.0 0.1 na 5148 1
temperature 298 1 K 5148 1
'ionic strength' 50 . mM 5148 1
pressure 1 . atm 5148 1
stop_
save_
############################
# Computer software used #
############################
save_FELIX
_Software.Sf_category software
_Software.Sf_framecode FELIX
_Software.Entry_ID 5148
_Software.ID 1
_Software.Name FELIX
_Software.Version 97.0
_Software.Details MSI
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 5148 1
stop_
save_
save_DYANA
_Software.Sf_category software
_Software.Sf_framecode DYANA
_Software.Entry_ID 5148
_Software.ID 2
_Software.Name DYANA
_Software.Version 1.5
_Software.Details Guentert
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 5148 2
stop_
save_
save_X-PLOR
_Software.Sf_category software
_Software.Sf_framecode X-PLOR
_Software.Entry_ID 5148
_Software.ID 3
_Software.Name X-PLOR
_Software.Version 3.84
_Software.Details Brunger
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 5148 3
stop_
save_
save_XEasy
_Software.Sf_category software
_Software.Sf_framecode XEasy
_Software.Entry_ID 5148
_Software.ID 4
_Software.Name XEasy
_Software.Version 1.3.9
_Software.Details 'Xia, Bartels'
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 5148 4
stop_
save_
save_VNMR
_Software.Sf_category software
_Software.Sf_framecode VNMR
_Software.Entry_ID 5148
_Software.ID 5
_Software.Name VNMR
_Software.Version 5.1A
_Software.Details Varian
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection 5148 5
stop_
save_
save_XWINNMR
_Software.Sf_category software
_Software.Sf_framecode XWINNMR
_Software.Entry_ID 5148
_Software.ID 6
_Software.Name XWINNMR
_Software.Version 2.5
_Software.Details Bruker
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection 5148 6
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_1
_NMR_spectrometer.Entry_ID 5148
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model UNITY-INOVA
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 750
save_
save_NMR_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_2
_NMR_spectrometer.Entry_ID 5148
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model INOVA
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 500
save_
save_NMR_spectrometer_3
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_3
_NMR_spectrometer.Entry_ID 5148
_NMR_spectrometer.ID 3
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model Unity
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 500
save_
save_NMR_spectrometer_4
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_4
_NMR_spectrometer.Entry_ID 5148
_NMR_spectrometer.ID 4
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model Unity-Plus
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 400
save_
save_NMR_spectrometer_5
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_5
_NMR_spectrometer.Entry_ID 5148
_NMR_spectrometer.ID 5
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DRX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_NMR_spectrometer_6
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_6
_NMR_spectrometer.Entry_ID 5148
_NMR_spectrometer.ID 6
_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 5148
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 NMR_spectrometer_1 Varian UNITY-INOVA . 750 . . . 5148 1
2 NMR_spectrometer_2 Varian INOVA . 500 . . . 5148 1
3 NMR_spectrometer_3 Varian Unity . 500 . . . 5148 1
4 NMR_spectrometer_4 Varian Unity-Plus . 400 . . . 5148 1
5 NMR_spectrometer_5 Bruker DRX . 600 . . . 5148 1
6 NMR_spectrometer_6 Bruker DRX . 500 . . . 5148 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 5148
_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 HNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5148 1
2 HN(CO)CA . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5148 1
3 HN(CA)CB . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5148 1
4 HN(COCA)CB . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5148 1
5 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5148 1
6 HCCH-TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5148 1
7 '15N NOESY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5148 1
8 '13C NOESY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5148 1
9 NOESY . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5148 1
10 '15N TOCSY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5148 1
11 '15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5148 1
12 H(C-CO)NH-TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5148 1
13 (H)C(CO)NH-TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5148 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 5148
_NMR_spec_expt.ID 1
_NMR_spec_expt.Name HNCA
_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 5148
_NMR_spec_expt.ID 2
_NMR_spec_expt.Name HN(CO)CA
_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 5148
_NMR_spec_expt.ID 3
_NMR_spec_expt.Name HN(CA)CB
_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_4
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4
_NMR_spec_expt.Entry_ID 5148
_NMR_spec_expt.ID 4
_NMR_spec_expt.Name HN(COCA)CB
_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_5
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5
_NMR_spec_expt.Entry_ID 5148
_NMR_spec_expt.ID 5
_NMR_spec_expt.Name HNCO
_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_6
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6
_NMR_spec_expt.Entry_ID 5148
_NMR_spec_expt.ID 6
_NMR_spec_expt.Name HCCH-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_7
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7
_NMR_spec_expt.Entry_ID 5148
_NMR_spec_expt.ID 7
_NMR_spec_expt.Name '15N NOESY-HSQC'
_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_8
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8
_NMR_spec_expt.Entry_ID 5148
_NMR_spec_expt.ID 8
_NMR_spec_expt.Name '13C NOESY-HSQC'
_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_9
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9
_NMR_spec_expt.Entry_ID 5148
_NMR_spec_expt.ID 9
_NMR_spec_expt.Name 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_
save_NMR_spec_expt__0_10
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10
_NMR_spec_expt.Entry_ID 5148
_NMR_spec_expt.ID 10
_NMR_spec_expt.Name '15N TOCSY-HSQC'
_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_11
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11
_NMR_spec_expt.Entry_ID 5148
_NMR_spec_expt.ID 11
_NMR_spec_expt.Name '15N HSQC'
_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_12
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12
_NMR_spec_expt.Entry_ID 5148
_NMR_spec_expt.ID 12
_NMR_spec_expt.Name H(C-CO)NH-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_13
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13
_NMR_spec_expt.Entry_ID 5148
_NMR_spec_expt.ID 13
_NMR_spec_expt.Name (H)C(CO)NH-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_
####################
# 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 5148
_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 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 5148 1
N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5148 1
C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5148 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_cs_MMOR
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode cs_MMOR
_Assigned_chem_shift_list.Entry_ID 5148
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $condition_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 HNCA 1 $sample_1 . 5148 1
2 HN(CO)CA 1 $sample_1 . 5148 1
3 HN(CA)CB 1 $sample_1 . 5148 1
4 HN(COCA)CB 1 $sample_1 . 5148 1
5 HNCO 1 $sample_1 . 5148 1
6 HCCH-TOCSY 1 $sample_1 . 5148 1
7 '15N NOESY-HSQC' 1 $sample_1 . 5148 1
8 '13C NOESY-HSQC' 1 $sample_1 . 5148 1
9 NOESY 1 $sample_1 . 5148 1
10 '15N TOCSY-HSQC' 1 $sample_1 . 5148 1
11 '15N HSQC' 1 $sample_1 . 5148 1
12 H(C-CO)NH-TOCSY 1 $sample_1 . 5148 1
13 (H)C(CO)NH-TOCSY 1 $sample_1 . 5148 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 2 2 GLN CA C 13 55.172 . . 1 . . . . . . . . 5148 1
2 . 1 1 2 2 GLN HA H 1 4.66 . . 1 . . . . . . . . 5148 1
3 . 1 1 2 2 GLN CB C 13 28.825 . . 1 . . . . . . . . 5148 1
4 . 1 1 2 2 GLN C C 13 175.033 . . 1 . . . . . . . . 5148 1
5 . 1 1 3 3 ARG N N 15 123.131 . . 1 . . . . . . . . 5148 1
6 . 1 1 3 3 ARG H H 1 8.32 . . 1 . . . . . . . . 5148 1
7 . 1 1 3 3 ARG CA C 13 55.201 . . 1 . . . . . . . . 5148 1
8 . 1 1 3 3 ARG HA H 1 4.21 . . 1 . . . . . . . . 5148 1
9 . 1 1 3 3 ARG CB C 13 30.763 . . 1 . . . . . . . . 5148 1
10 . 1 1 3 3 ARG HB2 H 1 1.547 . . 1 . . . . . . . . 5148 1
11 . 1 1 3 3 ARG CG C 13 26.913 . . 1 . . . . . . . . 5148 1
12 . 1 1 3 3 ARG HG2 H 1 1.424 . . 2 . . . . . . . . 5148 1
13 . 1 1 3 3 ARG HG3 H 1 1.39 . . 2 . . . . . . . . 5148 1
14 . 1 1 3 3 ARG CD C 13 43.041 . . 1 . . . . . . . . 5148 1
15 . 1 1 3 3 ARG HD2 H 1 3.117 . . 1 . . . . . . . . 5148 1
16 . 1 1 3 3 ARG C C 13 174.511 . . 1 . . . . . . . . 5148 1
17 . 1 1 4 4 VAL N N 15 119.862 . . 1 . . . . . . . . 5148 1
18 . 1 1 4 4 VAL H H 1 7.768 . . 1 . . . . . . . . 5148 1
19 . 1 1 4 4 VAL CA C 13 60.918 . . 1 . . . . . . . . 5148 1
20 . 1 1 4 4 VAL HA H 1 3.906 . . 1 . . . . . . . . 5148 1
21 . 1 1 4 4 VAL CB C 13 32.702 . . 1 . . . . . . . . 5148 1
22 . 1 1 4 4 VAL HB H 1 1.689 . . 1 . . . . . . . . 5148 1
23 . 1 1 4 4 VAL HG11 H 1 0.676 . . 1 . . . . . . . . 5148 1
24 . 1 1 4 4 VAL HG12 H 1 0.676 . . 1 . . . . . . . . 5148 1
25 . 1 1 4 4 VAL HG13 H 1 0.676 . . 1 . . . . . . . . 5148 1
26 . 1 1 4 4 VAL HG21 H 1 0.68 . . 1 . . . . . . . . 5148 1
27 . 1 1 4 4 VAL HG22 H 1 0.68 . . 1 . . . . . . . . 5148 1
28 . 1 1 4 4 VAL HG23 H 1 0.68 . . 1 . . . . . . . . 5148 1
29 . 1 1 4 4 VAL CG1 C 13 20.804 . . 1 . . . . . . . . 5148 1
30 . 1 1 4 4 VAL CG2 C 13 20.747 . . 1 . . . . . . . . 5148 1
31 . 1 1 4 4 VAL C C 13 173.685 . . 1 . . . . . . . . 5148 1
32 . 1 1 5 5 HIS N N 15 125.934 . . 1 . . . . . . . . 5148 1
33 . 1 1 5 5 HIS H H 1 8.128 . . 1 . . . . . . . . 5148 1
34 . 1 1 5 5 HIS CA C 13 54.206 . . 1 . . . . . . . . 5148 1
35 . 1 1 5 5 HIS HA H 1 4.748 . . 1 . . . . . . . . 5148 1
36 . 1 1 5 5 HIS CB C 13 32.218 . . 1 . . . . . . . . 5148 1
37 . 1 1 5 5 HIS HB2 H 1 2.874 . . 2 . . . . . . . . 5148 1
38 . 1 1 5 5 HIS HB3 H 1 2.47 . . 2 . . . . . . . . 5148 1
39 . 1 1 5 5 HIS HD2 H 1 6.389 . . 1 . . . . . . . . 5148 1
40 . 1 1 5 5 HIS C C 13 173.989 . . 1 . . . . . . . . 5148 1
41 . 1 1 6 6 THR N N 15 117.95 . . 1 . . . . . . . . 5148 1
42 . 1 1 6 6 THR H H 1 9.016 . . 1 . . . . . . . . 5148 1
43 . 1 1 6 6 THR CA C 13 62.409 . . 1 . . . . . . . . 5148 1
44 . 1 1 6 6 THR HA H 1 4.326 . . 1 . . . . . . . . 5148 1
45 . 1 1 6 6 THR CB C 13 68.815 . . 1 . . . . . . . . 5148 1
46 . 1 1 6 6 THR HB H 1 3.653 . . 1 . . . . . . . . 5148 1
47 . 1 1 6 6 THR HG21 H 1 0.853 . . 1 . . . . . . . . 5148 1
48 . 1 1 6 6 THR HG22 H 1 0.853 . . 1 . . . . . . . . 5148 1
49 . 1 1 6 6 THR HG23 H 1 0.853 . . 1 . . . . . . . . 5148 1
50 . 1 1 6 6 THR CG2 C 13 21.591 . . 1 . . . . . . . . 5148 1
51 . 1 1 6 6 THR C C 13 173.076 . . 1 . . . . . . . . 5148 1
52 . 1 1 7 7 ILE N N 15 129.224 . . 1 . . . . . . . . 5148 1
53 . 1 1 7 7 ILE H H 1 9.137 . . 1 . . . . . . . . 5148 1
54 . 1 1 7 7 ILE CA C 13 56.78 . . 1 . . . . . . . . 5148 1
55 . 1 1 7 7 ILE HA H 1 4.189 . . 1 . . . . . . . . 5148 1
56 . 1 1 7 7 ILE CB C 13 34.399 . . 1 . . . . . . . . 5148 1
57 . 1 1 7 7 ILE HB H 1 0.361 . . 1 . . . . . . . . 5148 1
58 . 1 1 7 7 ILE HG21 H 1 0.247 . . 1 . . . . . . . . 5148 1
59 . 1 1 7 7 ILE HG22 H 1 0.247 . . 1 . . . . . . . . 5148 1
60 . 1 1 7 7 ILE HG23 H 1 0.247 . . 1 . . . . . . . . 5148 1
61 . 1 1 7 7 ILE CG2 C 13 17.885 . . 1 . . . . . . . . 5148 1
62 . 1 1 7 7 ILE CG1 C 13 17.885 . . 1 . . . . . . . . 5148 1
63 . 1 1 7 7 ILE HG12 H 1 1.098 . . 2 . . . . . . . . 5148 1
64 . 1 1 7 7 ILE HG13 H 1 0.559 . . 2 . . . . . . . . 5148 1
65 . 1 1 7 7 ILE HD11 H 1 0.37 . . 1 . . . . . . . . 5148 1
66 . 1 1 7 7 ILE HD12 H 1 0.37 . . 1 . . . . . . . . 5148 1
67 . 1 1 7 7 ILE HD13 H 1 0.37 . . 1 . . . . . . . . 5148 1
68 . 1 1 7 7 ILE CD1 C 13 9.257 . . 1 . . . . . . . . 5148 1
69 . 1 1 8 8 THR N N 15 122.134 . . 1 . . . . . . . . 5148 1
70 . 1 1 8 8 THR H H 1 8.264 . . 1 . . . . . . . . 5148 1
71 . 1 1 8 8 THR CA C 13 61.166 . . 1 . . . . . . . . 5148 1
72 . 1 1 8 8 THR HA H 1 4.75 . . 1 . . . . . . . . 5148 1
73 . 1 1 8 8 THR CB C 13 68.815 . . 1 . . . . . . . . 5148 1
74 . 1 1 8 8 THR HB H 1 3.951 . . 1 . . . . . . . . 5148 1
75 . 1 1 8 8 THR HG21 H 1 0.975 . . 1 . . . . . . . . 5148 1
76 . 1 1 8 8 THR HG22 H 1 0.975 . . 1 . . . . . . . . 5148 1
77 . 1 1 8 8 THR HG23 H 1 0.975 . . 1 . . . . . . . . 5148 1
78 . 1 1 8 8 THR CG2 C 13 20.794 . . 1 . . . . . . . . 5148 1
79 . 1 1 8 8 THR C C 13 172.684 . . 1 . . . . . . . . 5148 1
80 . 1 1 9 9 ALA N N 15 130.097 . . 1 . . . . . . . . 5148 1
81 . 1 1 9 9 ALA H H 1 9.387 . . 1 . . . . . . . . 5148 1
82 . 1 1 9 9 ALA CA C 13 48.957 . . 1 . . . . . . . . 5148 1
83 . 1 1 9 9 ALA HA H 1 5.352 . . 1 . . . . . . . . 5148 1
84 . 1 1 9 9 ALA HB1 H 1 1.127 . . 1 . . . . . . . . 5148 1
85 . 1 1 9 9 ALA HB2 H 1 1.127 . . 1 . . . . . . . . 5148 1
86 . 1 1 9 9 ALA HB3 H 1 1.127 . . 1 . . . . . . . . 5148 1
87 . 1 1 9 9 ALA CB C 13 19.857 . . 1 . . . . . . . . 5148 1
88 . 1 1 9 9 ALA C C 13 175.121 . . 1 . . . . . . . . 5148 1
89 . 1 1 10 10 VAL N N 15 122.291 . . 1 . . . . . . . . 5148 1
90 . 1 1 10 10 VAL H H 1 8.653 . . 1 . . . . . . . . 5148 1
91 . 1 1 10 10 VAL CA C 13 59.675 . . 1 . . . . . . . . 5148 1
92 . 1 1 10 10 VAL HA H 1 5.124 . . 1 . . . . . . . . 5148 1
93 . 1 1 10 10 VAL CB C 13 33.187 . . 1 . . . . . . . . 5148 1
94 . 1 1 10 10 VAL HB H 1 1.914 . . 1 . . . . . . . . 5148 1
95 . 1 1 10 10 VAL HG11 H 1 0.901 . . 1 . . . . . . . . 5148 1
96 . 1 1 10 10 VAL HG12 H 1 0.901 . . 1 . . . . . . . . 5148 1
97 . 1 1 10 10 VAL HG13 H 1 0.901 . . 1 . . . . . . . . 5148 1
98 . 1 1 10 10 VAL HG21 H 1 0.804 . . 1 . . . . . . . . 5148 1
99 . 1 1 10 10 VAL HG22 H 1 0.804 . . 1 . . . . . . . . 5148 1
100 . 1 1 10 10 VAL HG23 H 1 0.804 . . 1 . . . . . . . . 5148 1
101 . 1 1 10 10 VAL CG1 C 13 20.539 . . 1 . . . . . . . . 5148 1
102 . 1 1 10 10 VAL CG2 C 13 20.779 . . 1 . . . . . . . . 5148 1
103 . 1 1 10 10 VAL C C 13 177.077 . . 1 . . . . . . . . 5148 1
104 . 1 1 11 11 THR N N 15 116.682 . . 1 . . . . . . . . 5148 1
105 . 1 1 11 11 THR H H 1 8.712 . . 1 . . . . . . . . 5148 1
106 . 1 1 11 11 THR CA C 13 60.698 . . 1 . . . . . . . . 5148 1
107 . 1 1 11 11 THR HA H 1 4.515 . . 1 . . . . . . . . 5148 1
108 . 1 1 11 11 THR CB C 13 70.269 . . 1 . . . . . . . . 5148 1
109 . 1 1 11 11 THR HB H 1 4.889 . . 1 . . . . . . . . 5148 1
110 . 1 1 11 11 THR HG21 H 1 1.076 . . 1 . . . . . . . . 5148 1
111 . 1 1 11 11 THR HG22 H 1 1.076 . . 1 . . . . . . . . 5148 1
112 . 1 1 11 11 THR HG23 H 1 1.076 . . 1 . . . . . . . . 5148 1
113 . 1 1 11 11 THR CG2 C 13 22.388 . . 1 . . . . . . . . 5148 1
114 . 1 1 11 11 THR C C 13 177.512 . . 1 . . . . . . . . 5148 1
115 . 1 1 12 12 GLU N N 15 120.267 . . 1 . . . . . . . . 5148 1
116 . 1 1 12 12 GLU H H 1 8.244 . . 1 . . . . . . . . 5148 1
117 . 1 1 12 12 GLU CA C 13 58.432 . . 1 . . . . . . . . 5148 1
118 . 1 1 12 12 GLU HA H 1 3.995 . . 1 . . . . . . . . 5148 1
119 . 1 1 12 12 GLU CB C 13 29.067 . . 1 . . . . . . . . 5148 1
120 . 1 1 12 12 GLU HB2 H 1 1.796 . . 1 . . . . . . . . 5148 1
121 . 1 1 12 12 GLU HG2 H 1 2.111 . . 1 . . . . . . . . 5148 1
122 . 1 1 12 12 GLU C C 13 176.599 . . 1 . . . . . . . . 5148 1
123 . 1 1 13 13 ASP N N 15 112.933 . . 1 . . . . . . . . 5148 1
124 . 1 1 13 13 ASP H H 1 8.07 . . 1 . . . . . . . . 5148 1
125 . 1 1 13 13 ASP CA C 13 52.715 . . 1 . . . . . . . . 5148 1
126 . 1 1 13 13 ASP HA H 1 4.579 . . 1 . . . . . . . . 5148 1
127 . 1 1 13 13 ASP CB C 13 39.489 . . 1 . . . . . . . . 5148 1
128 . 1 1 13 13 ASP HB2 H 1 2.902 . . 2 . . . . . . . . 5148 1
129 . 1 1 13 13 ASP HB3 H 1 2.631 . . 2 . . . . . . . . 5148 1
130 . 1 1 13 13 ASP C C 13 176.599 . . 1 . . . . . . . . 5148 1
131 . 1 1 14 14 GLY N N 15 107.893 . . 1 . . . . . . . . 5148 1
132 . 1 1 14 14 GLY H H 1 7.94 . . 1 . . . . . . . . 5148 1
133 . 1 1 14 14 GLY CA C 13 45.305 . . 1 . . . . . . . . 5148 1
134 . 1 1 14 14 GLY HA2 H 1 3.439 . . 2 . . . . . . . . 5148 1
135 . 1 1 14 14 GLY HA3 H 1 4.038 . . 2 . . . . . . . . 5148 1
136 . 1 1 14 14 GLY C C 13 174.511 . . 1 . . . . . . . . 5148 1
137 . 1 1 15 15 GLU N N 15 121.793 . . 1 . . . . . . . . 5148 1
138 . 1 1 15 15 GLU H H 1 7.492 . . 1 . . . . . . . . 5148 1
139 . 1 1 15 15 GLU CA C 13 55.573 . . 1 . . . . . . . . 5148 1
140 . 1 1 15 15 GLU HA H 1 4.234 . . 1 . . . . . . . . 5148 1
141 . 1 1 15 15 GLU CB C 13 29.067 . . 1 . . . . . . . . 5148 1
142 . 1 1 15 15 GLU HB2 H 1 2.027 . . 2 . . . . . . . . 5148 1
143 . 1 1 15 15 GLU HB3 H 1 1.837 . . 2 . . . . . . . . 5148 1
144 . 1 1 15 15 GLU CG C 13 35.652 . . 1 . . . . . . . . 5148 1
145 . 1 1 15 15 GLU HG2 H 1 2.062 . . 2 . . . . . . . . 5148 1
146 . 1 1 15 15 GLU HG3 H 1 1.904 . . 2 . . . . . . . . 5148 1
147 . 1 1 15 15 GLU C C 13 176.251 . . 1 . . . . . . . . 5148 1
148 . 1 1 16 16 SER N N 15 117.275 . . 1 . . . . . . . . 5148 1
149 . 1 1 16 16 SER H H 1 8.426 . . 1 . . . . . . . . 5148 1
150 . 1 1 16 16 SER CA C 13 56.941 . . 1 . . . . . . . . 5148 1
151 . 1 1 16 16 SER HA H 1 5.172 . . 1 . . . . . . . . 5148 1
152 . 1 1 16 16 SER CB C 13 64.452 . . 1 . . . . . . . . 5148 1
153 . 1 1 16 16 SER HB2 H 1 3.588 . . 1 . . . . . . . . 5148 1
154 . 1 1 16 16 SER C C 13 173.815 . . 1 . . . . . . . . 5148 1
155 . 1 1 17 17 LEU N N 15 127.408 . . 1 . . . . . . . . 5148 1
156 . 1 1 17 17 LEU H H 1 9.288 . . 1 . . . . . . . . 5148 1
157 . 1 1 17 17 LEU CA C 13 53.585 . . 1 . . . . . . . . 5148 1
158 . 1 1 17 17 LEU HA H 1 4.648 . . 1 . . . . . . . . 5148 1
159 . 1 1 17 17 LEU CB C 13 43.124 . . 1 . . . . . . . . 5148 1
160 . 1 1 17 17 LEU HB2 H 1 1.885 . . 2 . . . . . . . . 5148 1
161 . 1 1 17 17 LEU HB3 H 1 1.455 . . 2 . . . . . . . . 5148 1
162 . 1 1 17 17 LEU CG C 13 26.775 . . 1 . . . . . . . . 5148 1
163 . 1 1 17 17 LEU HG H 1 1.633 . . 1 . . . . . . . . 5148 1
164 . 1 1 17 17 LEU HD11 H 1 0.711 . . 1 . . . . . . . . 5148 1
165 . 1 1 17 17 LEU HD12 H 1 0.711 . . 1 . . . . . . . . 5148 1
166 . 1 1 17 17 LEU HD13 H 1 0.711 . . 1 . . . . . . . . 5148 1
167 . 1 1 17 17 LEU HD21 H 1 0.758 . . 1 . . . . . . . . 5148 1
168 . 1 1 17 17 LEU HD22 H 1 0.758 . . 1 . . . . . . . . 5148 1
169 . 1 1 17 17 LEU HD23 H 1 0.758 . . 1 . . . . . . . . 5148 1
170 . 1 1 17 17 LEU CD1 C 13 23.994 . . 1 . . . . . . . . 5148 1
171 . 1 1 17 17 LEU CD2 C 13 23.988 . . 1 . . . . . . . . 5148 1
172 . 1 1 18 18 ARG N N 15 121.77 . . 1 . . . . . . . . 5148 1
173 . 1 1 18 18 ARG H H 1 8.31 . . 1 . . . . . . . . 5148 1
174 . 1 1 18 18 ARG CA C 13 54.082 . . 1 . . . . . . . . 5148 1
175 . 1 1 18 18 ARG HA H 1 5.687 . . 1 . . . . . . . . 5148 1
176 . 1 1 18 18 ARG CB C 13 32.218 . . 1 . . . . . . . . 5148 1
177 . 1 1 18 18 ARG HB2 H 1 1.566 . . 2 . . . . . . . . 5148 1
178 . 1 1 18 18 ARG HB3 H 1 1.534 . . 2 . . . . . . . . 5148 1
179 . 1 1 18 18 ARG CG C 13 27.431 . . 1 . . . . . . . . 5148 1
180 . 1 1 18 18 ARG HG2 H 1 1.447 . . 1 . . . . . . . . 5148 1
181 . 1 1 18 18 ARG CD C 13 43.379 . . 1 . . . . . . . . 5148 1
182 . 1 1 18 18 ARG HD2 H 1 3.014 . . 1 . . . . . . . . 5148 1
183 . 1 1 18 18 ARG C C 13 175.468 . . 1 . . . . . . . . 5148 1
184 . 1 1 19 19 PHE N N 15 119.884 . . 1 . . . . . . . . 5148 1
185 . 1 1 19 19 PHE H H 1 8.511 . . 1 . . . . . . . . 5148 1
186 . 1 1 19 19 PHE CA C 13 55.325 . . 1 . . . . . . . . 5148 1
187 . 1 1 19 19 PHE HA H 1 4.747 . . 1 . . . . . . . . 5148 1
188 . 1 1 19 19 PHE CB C 13 37.792 . . 1 . . . . . . . . 5148 1
189 . 1 1 19 19 PHE HB2 H 1 3.095 . . 2 . . . . . . . . 5148 1
190 . 1 1 19 19 PHE HB3 H 1 2.793 . . 2 . . . . . . . . 5148 1
191 . 1 1 19 19 PHE HD1 H 1 6.797 . . 1 . . . . . . . . 5148 1
192 . 1 1 19 19 PHE HE1 H 1 6.911 . . 1 . . . . . . . . 5148 1
193 . 1 1 19 19 PHE C C 13 172.336 . . 1 . . . . . . . . 5148 1
194 . 1 1 20 20 GLU N N 15 119.168 . . 1 . . . . . . . . 5148 1
195 . 1 1 20 20 GLU H H 1 8.632 . . 1 . . . . . . . . 5148 1
196 . 1 1 20 20 GLU CA C 13 54.703 . . 1 . . . . . . . . 5148 1
197 . 1 1 20 20 GLU HA H 1 4.895 . . 1 . . . . . . . . 5148 1
198 . 1 1 20 20 GLU CB C 13 31.248 . . 1 . . . . . . . . 5148 1
199 . 1 1 20 20 GLU HB2 H 1 1.878 . . 2 . . . . . . . . 5148 1
200 . 1 1 20 20 GLU HB3 H 1 1.736 . . 2 . . . . . . . . 5148 1
201 . 1 1 20 20 GLU CG C 13 36.435 . . 1 . . . . . . . . 5148 1
202 . 1 1 20 20 GLU HG2 H 1 2.123 . . 1 . . . . . . . . 5148 1
203 . 1 1 20 20 GLU C C 13 176.599 . . 1 . . . . . . . . 5148 1
204 . 1 1 21 21 CYS N N 15 120.457 . . 1 . . . . . . . . 5148 1
205 . 1 1 21 21 CYS H H 1 8.923 . . 1 . . . . . . . . 5148 1
206 . 1 1 21 21 CYS CA C 13 58.308 . . 1 . . . . . . . . 5148 1
207 . 1 1 21 21 CYS HA H 1 4.514 . . 1 . . . . . . . . 5148 1
208 . 1 1 21 21 CYS CB C 13 30.036 . . 1 . . . . . . . . 5148 1
209 . 1 1 21 21 CYS HB2 H 1 2.436 . . 2 . . . . . . . . 5148 1
210 . 1 1 21 21 CYS HB3 H 1 1.988 . . 2 . . . . . . . . 5148 1
211 . 1 1 21 21 CYS C C 13 174.25 . . 1 . . . . . . . . 5148 1
212 . 1 1 22 22 ARG N N 15 129.721 . . 1 . . . . . . . . 5148 1
213 . 1 1 22 22 ARG H H 1 10.383 . . 1 . . . . . . . . 5148 1
214 . 1 1 22 22 ARG CA C 13 56.443 . . 1 . . . . . . . . 5148 1
215 . 1 1 22 22 ARG HA H 1 4.725 . . 1 . . . . . . . . 5148 1
216 . 1 1 22 22 ARG CB C 13 31.975 . . 1 . . . . . . . . 5148 1
217 . 1 1 22 22 ARG HB2 H 1 2.023 . . 2 . . . . . . . . 5148 1
218 . 1 1 22 22 ARG HB3 H 1 1.891 . . 2 . . . . . . . . 5148 1
219 . 1 1 22 22 ARG CG C 13 28.333 . . 1 . . . . . . . . 5148 1
220 . 1 1 22 22 ARG HG2 H 1 1.681 . . 2 . . . . . . . . 5148 1
221 . 1 1 22 22 ARG HG3 H 1 1.444 . . 2 . . . . . . . . 5148 1
222 . 1 1 22 22 ARG CD C 13 43.373 . . 1 . . . . . . . . 5148 1
223 . 1 1 22 22 ARG HD2 H 1 3.154 . . 2 . . . . . . . . 5148 1
224 . 1 1 22 22 ARG HD3 H 1 3.067 . . 2 . . . . . . . . 5148 1
225 . 1 1 22 22 ARG C C 13 178.034 . . 1 . . . . . . . . 5148 1
226 . 1 1 23 23 SER N N 15 112.461 . . 1 . . . . . . . . 5148 1
227 . 1 1 23 23 SER H H 1 8.57 . . 1 . . . . . . . . 5148 1
228 . 1 1 23 23 SER CA C 13 60.669 . . 1 . . . . . . . . 5148 1
229 . 1 1 23 23 SER HA H 1 4.562 . . 1 . . . . . . . . 5148 1
230 . 1 1 23 23 SER CB C 13 63.725 . . 1 . . . . . . . . 5148 1
231 . 1 1 23 23 SER HB2 H 1 4.17 . . 2 . . . . . . . . 5148 1
232 . 1 1 23 23 SER HB3 H 1 4.027 . . 2 . . . . . . . . 5148 1
233 . 1 1 23 23 SER C C 13 174.424 . . 1 . . . . . . . . 5148 1
234 . 1 1 24 24 ASP N N 15 116.104 . . 1 . . . . . . . . 5148 1
235 . 1 1 24 24 ASP H H 1 8.038 . . 1 . . . . . . . . 5148 1
236 . 1 1 24 24 ASP CA C 13 52.218 . . 1 . . . . . . . . 5148 1
237 . 1 1 24 24 ASP HA H 1 4.699 . . 1 . . . . . . . . 5148 1
238 . 1 1 24 24 ASP CB C 13 39.489 . . 1 . . . . . . . . 5148 1
239 . 1 1 24 24 ASP HB2 H 1 3.002 . . 2 . . . . . . . . 5148 1
240 . 1 1 24 24 ASP HB3 H 1 2.444 . . 2 . . . . . . . . 5148 1
241 . 1 1 24 24 ASP C C 13 174.772 . . 1 . . . . . . . . 5148 1
242 . 1 1 25 25 GLU N N 15 122.526 . . 1 . . . . . . . . 5148 1
243 . 1 1 25 25 GLU H H 1 7.853 . . 1 . . . . . . . . 5148 1
244 . 1 1 25 25 GLU CA C 13 54.206 . . 1 . . . . . . . . 5148 1
245 . 1 1 25 25 GLU HA H 1 4.699 . . 1 . . . . . . . . 5148 1
246 . 1 1 25 25 GLU CB C 13 33.187 . . 1 . . . . . . . . 5148 1
247 . 1 1 25 25 GLU HB2 H 1 1.993 . . 1 . . . . . . . . 5148 1
248 . 1 1 25 25 GLU CG C 13 36.359 . . 1 . . . . . . . . 5148 1
249 . 1 1 25 25 GLU HG2 H 1 2.336 . . 1 . . . . . . . . 5148 1
250 . 1 1 25 25 GLU C C 13 171.466 . . 1 . . . . . . . . 5148 1
251 . 1 1 26 26 ASP N N 15 114.196 . . 1 . . . . . . . . 5148 1
252 . 1 1 26 26 ASP H H 1 6.745 . . 1 . . . . . . . . 5148 1
253 . 1 1 26 26 ASP CA C 13 50.718 . . 1 . . . . . . . . 5148 1
254 . 1 1 26 26 ASP HA H 1 4.629 . . 1 . . . . . . . . 5148 1
255 . 1 1 26 26 ASP CB C 13 42.397 . . 1 . . . . . . . . 5148 1
256 . 1 1 26 26 ASP HB2 H 1 2.298 . . 2 . . . . . . . . 5148 1
257 . 1 1 26 26 ASP HB3 H 1 1.573 . . 2 . . . . . . . . 5148 1
258 . 1 1 26 26 ASP C C 13 176.207 . . 1 . . . . . . . . 5148 1
259 . 1 1 27 27 VAL N N 15 117.145 . . 1 . . . . . . . . 5148 1
260 . 1 1 27 27 VAL H H 1 6.971 . . 1 . . . . . . . . 5148 1
261 . 1 1 27 27 VAL CA C 13 66.526 . . 1 . . . . . . . . 5148 1
262 . 1 1 27 27 VAL HA H 1 3.401 . . 1 . . . . . . . . 5148 1
263 . 1 1 27 27 VAL CB C 13 30.594 . . 1 . . . . . . . . 5148 1
264 . 1 1 27 27 VAL HB H 1 1.749 . . 1 . . . . . . . . 5148 1
265 . 1 1 27 27 VAL HG11 H 1 0.797 . . 1 . . . . . . . . 5148 1
266 . 1 1 27 27 VAL HG12 H 1 0.797 . . 1 . . . . . . . . 5148 1
267 . 1 1 27 27 VAL HG13 H 1 0.797 . . 1 . . . . . . . . 5148 1
268 . 1 1 27 27 VAL HG21 H 1 0.657 . . 1 . . . . . . . . 5148 1
269 . 1 1 27 27 VAL HG22 H 1 0.657 . . 1 . . . . . . . . 5148 1
270 . 1 1 27 27 VAL HG23 H 1 0.657 . . 1 . . . . . . . . 5148 1
271 . 1 1 27 27 VAL CG1 C 13 22.553 . . 1 . . . . . . . . 5148 1
272 . 1 1 27 27 VAL CG2 C 13 22.543 . . 1 . . . . . . . . 5148 1
273 . 1 1 27 27 VAL C C 13 176.251 . . 1 . . . . . . . . 5148 1
274 . 1 1 28 28 ILE N N 15 117.231 . . 1 . . . . . . . . 5148 1
275 . 1 1 28 28 ILE H H 1 7.196 . . 1 . . . . . . . . 5148 1
276 . 1 1 28 28 ILE CA C 13 61.539 . . 1 . . . . . . . . 5148 1
277 . 1 1 28 28 ILE HA H 1 3.688 . . 1 . . . . . . . . 5148 1
278 . 1 1 28 28 ILE CB C 13 33.914 . . 1 . . . . . . . . 5148 1
279 . 1 1 28 28 ILE HB H 1 2.287 . . 1 . . . . . . . . 5148 1
280 . 1 1 28 28 ILE C C 13 177.643 . . 1 . . . . . . . . 5148 1
281 . 1 1 29 29 THR N N 15 121.692 . . 1 . . . . . . . . 5148 1
282 . 1 1 29 29 THR H H 1 8.749 . . 1 . . . . . . . . 5148 1
283 . 1 1 29 29 THR CA C 13 67.015 . . 1 . . . . . . . . 5148 1
284 . 1 1 29 29 THR HA H 1 3.519 . . 1 . . . . . . . . 5148 1
285 . 1 1 29 29 THR CB C 13 67.361 . . 1 . . . . . . . . 5148 1
286 . 1 1 29 29 THR HB H 1 4.019 . . 1 . . . . . . . . 5148 1
287 . 1 1 29 29 THR HG21 H 1 1.275 . . 1 . . . . . . . . 5148 1
288 . 1 1 29 29 THR HG22 H 1 1.275 . . 1 . . . . . . . . 5148 1
289 . 1 1 29 29 THR HG23 H 1 1.275 . . 1 . . . . . . . . 5148 1
290 . 1 1 29 29 THR CG2 C 13 22.388 . . 1 . . . . . . . . 5148 1
291 . 1 1 29 29 THR C C 13 177.382 . . 1 . . . . . . . . 5148 1
292 . 1 1 30 30 ALA N N 15 123.968 . . 1 . . . . . . . . 5148 1
293 . 1 1 30 30 ALA H H 1 8.14 . . 1 . . . . . . . . 5148 1
294 . 1 1 30 30 ALA CA C 13 54.952 . . 1 . . . . . . . . 5148 1
295 . 1 1 30 30 ALA HA H 1 3.968 . . 1 . . . . . . . . 5148 1
296 . 1 1 30 30 ALA HB1 H 1 1.855 . . 1 . . . . . . . . 5148 1
297 . 1 1 30 30 ALA HB2 H 1 1.855 . . 1 . . . . . . . . 5148 1
298 . 1 1 30 30 ALA HB3 H 1 1.855 . . 1 . . . . . . . . 5148 1
299 . 1 1 30 30 ALA CB C 13 19.034 . . 1 . . . . . . . . 5148 1
300 . 1 1 30 30 ALA C C 13 179.905 . . 1 . . . . . . . . 5148 1
301 . 1 1 31 31 ALA N N 15 122.464 . . 1 . . . . . . . . 5148 1
302 . 1 1 31 31 ALA H H 1 8.163 . . 1 . . . . . . . . 5148 1
303 . 1 1 31 31 ALA CA C 13 55.449 . . 1 . . . . . . . . 5148 1
304 . 1 1 31 31 ALA HA H 1 2.824 . . 1 . . . . . . . . 5148 1
305 . 1 1 31 31 ALA HB1 H 1 0.848 . . 1 . . . . . . . . 5148 1
306 . 1 1 31 31 ALA HB2 H 1 0.848 . . 1 . . . . . . . . 5148 1
307 . 1 1 31 31 ALA HB3 H 1 0.848 . . 1 . . . . . . . . 5148 1
308 . 1 1 31 31 ALA CB C 13 15.979 . . 1 . . . . . . . . 5148 1
309 . 1 1 31 31 ALA C C 13 174.946 . . 1 . . . . . . . . 5148 1
310 . 1 1 32 32 LEU N N 15 117.665 . . 1 . . . . . . . . 5148 1
311 . 1 1 32 32 LEU H H 1 8.374 . . 1 . . . . . . . . 5148 1
312 . 1 1 32 32 LEU CA C 13 57.416 . . 1 . . . . . . . . 5148 1
313 . 1 1 32 32 LEU HA H 1 3.714 . . 1 . . . . . . . . 5148 1
314 . 1 1 32 32 LEU CB C 13 40.913 . . 1 . . . . . . . . 5148 1
315 . 1 1 32 32 LEU HB2 H 1 1.749 . . 2 . . . . . . . . 5148 1
316 . 1 1 32 32 LEU HB3 H 1 1.351 . . 2 . . . . . . . . 5148 1
317 . 1 1 32 32 LEU CG C 13 26.869 . . 1 . . . . . . . . 5148 1
318 . 1 1 32 32 LEU HG H 1 1.78 . . 1 . . . . . . . . 5148 1
319 . 1 1 32 32 LEU HD11 H 1 0.78 . . 1 . . . . . . . . 5148 1
320 . 1 1 32 32 LEU HD12 H 1 0.78 . . 1 . . . . . . . . 5148 1
321 . 1 1 32 32 LEU HD13 H 1 0.78 . . 1 . . . . . . . . 5148 1
322 . 1 1 32 32 LEU HD21 H 1 0.775 . . 1 . . . . . . . . 5148 1
323 . 1 1 32 32 LEU HD22 H 1 0.775 . . 1 . . . . . . . . 5148 1
324 . 1 1 32 32 LEU HD23 H 1 0.775 . . 1 . . . . . . . . 5148 1
325 . 1 1 32 32 LEU CD1 C 13 25.322 . . 1 . . . . . . . . 5148 1
326 . 1 1 32 32 LEU CD2 C 13 25.281 . . 1 . . . . . . . . 5148 1
327 . 1 1 32 32 LEU C C 13 176.891 . . 1 . . . . . . . . 5148 1
328 . 1 1 33 33 ARG N N 15 117.231 . . 1 . . . . . . . . 5148 1
329 . 1 1 33 33 ARG H H 1 7.705 . . 1 . . . . . . . . 5148 1
330 . 1 1 33 33 ARG CA C 13 57.686 . . 1 . . . . . . . . 5148 1
331 . 1 1 33 33 ARG HA H 1 4.285 . . 1 . . . . . . . . 5148 1
332 . 1 1 33 33 ARG CB C 13 27.855 . . 1 . . . . . . . . 5148 1
333 . 1 1 33 33 ARG HB2 H 1 2.017 . . 2 . . . . . . . . 5148 1
334 . 1 1 33 33 ARG HB3 H 1 1.943 . . 2 . . . . . . . . 5148 1
335 . 1 1 33 33 ARG CG C 13 27.701 . . 1 . . . . . . . . 5148 1
336 . 1 1 33 33 ARG HG2 H 1 1.583 . . 1 . . . . . . . . 5148 1
337 . 1 1 33 33 ARG CD C 13 42.969 . . 1 . . . . . . . . 5148 1
338 . 1 1 33 33 ARG HD2 H 1 3.181 . . 2 . . . . . . . . 5148 1
339 . 1 1 33 33 ARG HD3 H 1 2.962 . . 2 . . . . . . . . 5148 1
340 . 1 1 33 33 ARG C C 13 177.208 . . 1 . . . . . . . . 5148 1
341 . 1 1 34 34 GLN N N 15 119.675 . . 1 . . . . . . . . 5148 1
342 . 1 1 34 34 GLN H H 1 7.384 . . 1 . . . . . . . . 5148 1
343 . 1 1 34 34 GLN CA C 13 55.076 . . 1 . . . . . . . . 5148 1
344 . 1 1 34 34 GLN HA H 1 4.28 . . 1 . . . . . . . . 5148 1
345 . 1 1 34 34 GLN CB C 13 29.794 . . 1 . . . . . . . . 5148 1
346 . 1 1 34 34 GLN HB2 H 1 2.625 . . 2 . . . . . . . . 5148 1
347 . 1 1 34 34 GLN HB3 H 1 1.548 . . 2 . . . . . . . . 5148 1
348 . 1 1 34 34 GLN CG C 13 36.466 . . 1 . . . . . . . . 5148 1
349 . 1 1 34 34 GLN HG2 H 1 2.252 . . 2 . . . . . . . . 5148 1
350 . 1 1 34 34 GLN HG3 H 1 2.12 . . 2 . . . . . . . . 5148 1
351 . 1 1 34 34 GLN NE2 N 15 115.701 . . 1 . . . . . . . . 5148 1
352 . 1 1 34 34 GLN HE21 H 1 9.018 . . 1 . . . . . . . . 5148 1
353 . 1 1 34 34 GLN HE22 H 1 7.504 . . 1 . . . . . . . . 5148 1
354 . 1 1 34 34 GLN C C 13 173.511 . . 1 . . . . . . . . 5148 1
355 . 1 1 35 35 ASN N N 15 113.761 . . 1 . . . . . . . . 5148 1
356 . 1 1 35 35 ASN H H 1 7.735 . . 1 . . . . . . . . 5148 1
357 . 1 1 35 35 ASN CA C 13 54.082 . . 1 . . . . . . . . 5148 1
358 . 1 1 35 35 ASN HA H 1 3.927 . . 1 . . . . . . . . 5148 1
359 . 1 1 35 35 ASN CB C 13 36.407 . . 1 . . . . . . . . 5148 1
360 . 1 1 35 35 ASN HB2 H 1 2.977 . . 2 . . . . . . . . 5148 1
361 . 1 1 35 35 ASN HB3 H 1 2.748 . . 2 . . . . . . . . 5148 1
362 . 1 1 35 35 ASN C C 13 172.902 . . 1 . . . . . . . . 5148 1
363 . 1 1 36 36 ILE N N 15 120.006 . . 1 . . . . . . . . 5148 1
364 . 1 1 36 36 ILE H H 1 7.804 . . 1 . . . . . . . . 5148 1
365 . 1 1 36 36 ILE CA C 13 59.258 . . 1 . . . . . . . . 5148 1
366 . 1 1 36 36 ILE HA H 1 3.822 . . 1 . . . . . . . . 5148 1
367 . 1 1 36 36 ILE CB C 13 37.307 . . 1 . . . . . . . . 5148 1
368 . 1 1 36 36 ILE HB H 1 1.084 . . 1 . . . . . . . . 5148 1
369 . 1 1 36 36 ILE HG21 H 1 0.344 . . 1 . . . . . . . . 5148 1
370 . 1 1 36 36 ILE HG22 H 1 0.344 . . 1 . . . . . . . . 5148 1
371 . 1 1 36 36 ILE HG23 H 1 0.344 . . 1 . . . . . . . . 5148 1
372 . 1 1 36 36 ILE CG2 C 13 17.036 . . 1 . . . . . . . . 5148 1
373 . 1 1 36 36 ILE CG1 C 13 26.115 . . 1 . . . . . . . . 5148 1
374 . 1 1 36 36 ILE HG12 H 1 1.094 . . 2 . . . . . . . . 5148 1
375 . 1 1 36 36 ILE HG13 H 1 0.834 . . 2 . . . . . . . . 5148 1
376 . 1 1 36 36 ILE HD11 H 1 0.55 . . 1 . . . . . . . . 5148 1
377 . 1 1 36 36 ILE HD12 H 1 0.55 . . 1 . . . . . . . . 5148 1
378 . 1 1 36 36 ILE HD13 H 1 0.55 . . 1 . . . . . . . . 5148 1
379 . 1 1 36 36 ILE CD1 C 13 12.919 . . 1 . . . . . . . . 5148 1
380 . 1 1 36 36 ILE C C 13 174.381 . . 1 . . . . . . . . 5148 1
381 . 1 1 37 37 PHE N N 15 126.945 . . 1 . . . . . . . . 5148 1
382 . 1 1 37 37 PHE H H 1 8.422 . . 1 . . . . . . . . 5148 1
383 . 1 1 37 37 PHE CA C 13 56.813 . . 1 . . . . . . . . 5148 1
384 . 1 1 37 37 PHE HA H 1 4.281 . . 1 . . . . . . . . 5148 1
385 . 1 1 37 37 PHE CB C 13 37.307 . . 1 . . . . . . . . 5148 1
386 . 1 1 37 37 PHE HB2 H 1 2.822 . . 1 . . . . . . . . 5148 1
387 . 1 1 37 37 PHE HD1 H 1 7.051 . . 1 . . . . . . . . 5148 1
388 . 1 1 37 37 PHE HE1 H 1 7.166 . . 1 . . . . . . . . 5148 1
389 . 1 1 37 37 PHE C C 13 175.12 . . 1 . . . . . . . . 5148 1
390 . 1 1 38 38 LEU N N 15 124.17 . . 1 . . . . . . . . 5148 1
391 . 1 1 38 38 LEU H H 1 7.401 . . 1 . . . . . . . . 5148 1
392 . 1 1 38 38 LEU CA C 13 52.928 . . 1 . . . . . . . . 5148 1
393 . 1 1 38 38 LEU HA H 1 4.242 . . 1 . . . . . . . . 5148 1
394 . 1 1 38 38 LEU CB C 13 41.428 . . 1 . . . . . . . . 5148 1
395 . 1 1 38 38 LEU HB2 H 1 1.441 . . 2 . . . . . . . . 5148 1
396 . 1 1 38 38 LEU HB3 H 1 1.255 . . 2 . . . . . . . . 5148 1
397 . 1 1 38 38 LEU CG C 13 26.596 . . 1 . . . . . . . . 5148 1
398 . 1 1 38 38 LEU HG H 1 0.592 . . 1 . . . . . . . . 5148 1
399 . 1 1 38 38 LEU HD11 H 1 0.698 . . 1 . . . . . . . . 5148 1
400 . 1 1 38 38 LEU HD12 H 1 0.698 . . 1 . . . . . . . . 5148 1
401 . 1 1 38 38 LEU HD13 H 1 0.698 . . 1 . . . . . . . . 5148 1
402 . 1 1 38 38 LEU HD21 H 1 0.699 . . 1 . . . . . . . . 5148 1
403 . 1 1 38 38 LEU HD22 H 1 0.699 . . 1 . . . . . . . . 5148 1
404 . 1 1 38 38 LEU HD23 H 1 0.699 . . 1 . . . . . . . . 5148 1
405 . 1 1 38 38 LEU CD1 C 13 22.9 . . 1 . . . . . . . . 5148 1
406 . 1 1 38 38 LEU CD2 C 13 23.025 . . 1 . . . . . . . . 5148 1
407 . 1 1 38 38 LEU C C 13 176.512 . . 1 . . . . . . . . 5148 1
408 . 1 1 39 39 MET N N 15 119.804 . . 1 . . . . . . . . 5148 1
409 . 1 1 39 39 MET H H 1 7.693 . . 1 . . . . . . . . 5148 1
410 . 1 1 39 39 MET CA C 13 56.512 . . 1 . . . . . . . . 5148 1
411 . 1 1 39 39 MET HA H 1 4.154 . . 1 . . . . . . . . 5148 1
412 . 1 1 39 39 MET CB C 13 31.43 . . 1 . . . . . . . . 5148 1
413 . 1 1 39 39 MET HB2 H 1 1.956 . . 2 . . . . . . . . 5148 1
414 . 1 1 39 39 MET HB3 H 1 1.884 . . 2 . . . . . . . . 5148 1
415 . 1 1 39 39 MET CG C 13 31.43 . . 1 . . . . . . . . 5148 1
416 . 1 1 39 39 MET HG2 H 1 1.763 . . 1 . . . . . . . . 5148 1
417 . 1 1 40 40 SER N N 15 115.061 . . 1 . . . . . . . . 5148 1
418 . 1 1 40 40 SER H H 1 8.141 . . 1 . . . . . . . . 5148 1
419 . 1 1 40 40 SER CA C 13 51.341 . . 1 . . . . . . . . 5148 1
420 . 1 1 40 40 SER HA H 1 4.687 . . 1 . . . . . . . . 5148 1
421 . 1 1 40 40 SER HB2 H 1 3.779 . . 1 . . . . . . . . 5148 1
422 . 1 1 51 51 LYS N N 15 118.889 . . 1 . . . . . . . . 5148 1
423 . 1 1 51 51 LYS H H 1 8.935 . . 1 . . . . . . . . 5148 1
424 . 1 1 51 51 LYS CA C 13 56.397 . . 1 . . . . . . . . 5148 1
425 . 1 1 51 51 LYS HA H 1 4.167 . . 1 . . . . . . . . 5148 1
426 . 1 1 51 51 LYS CB C 13 31.952 . . 1 . . . . . . . . 5148 1
427 . 1 1 51 51 LYS HB2 H 1 1.758 . . 1 . . . . . . . . 5148 1
428 . 1 1 51 51 LYS C C 13 175.789 . . 1 . . . . . . . . 5148 1
429 . 1 1 52 52 ALA N N 15 125.992 . . 1 . . . . . . . . 5148 1
430 . 1 1 52 52 ALA H H 1 8.556 . . 1 . . . . . . . . 5148 1
431 . 1 1 52 52 ALA CA C 13 50.602 . . 1 . . . . . . . . 5148 1
432 . 1 1 52 52 ALA HA H 1 4.548 . . 1 . . . . . . . . 5148 1
433 . 1 1 52 52 ALA HB1 H 1 1.158 . . 1 . . . . . . . . 5148 1
434 . 1 1 52 52 ALA HB2 H 1 1.158 . . 1 . . . . . . . . 5148 1
435 . 1 1 52 52 ALA HB3 H 1 1.158 . . 1 . . . . . . . . 5148 1
436 . 1 1 52 52 ALA CB C 13 21.796 . . 1 . . . . . . . . 5148 1
437 . 1 1 52 52 ALA C C 13 173.25 . . 1 . . . . . . . . 5148 1
438 . 1 1 53 53 LEU N N 15 119.689 . . 1 . . . . . . . . 5148 1
439 . 1 1 53 53 LEU H H 1 7.582 . . 1 . . . . . . . . 5148 1
440 . 1 1 53 53 LEU CA C 13 53.833 . . 1 . . . . . . . . 5148 1
441 . 1 1 53 53 LEU HA H 1 4.542 . . 1 . . . . . . . . 5148 1
442 . 1 1 53 53 LEU CB C 13 44.094 . . 1 . . . . . . . . 5148 1
443 . 1 1 53 53 LEU HB2 H 1 1.766 . . 2 . . . . . . . . 5148 1
444 . 1 1 53 53 LEU HB3 H 1 1.354 . . 2 . . . . . . . . 5148 1
445 . 1 1 53 53 LEU CG C 13 25.044 . . 1 . . . . . . . . 5148 1
446 . 1 1 53 53 LEU HG H 1 1.159 . . 1 . . . . . . . . 5148 1
447 . 1 1 53 53 LEU HD11 H 1 0.748 . . 1 . . . . . . . . 5148 1
448 . 1 1 53 53 LEU HD12 H 1 0.748 . . 1 . . . . . . . . 5148 1
449 . 1 1 53 53 LEU HD13 H 1 0.748 . . 1 . . . . . . . . 5148 1
450 . 1 1 53 53 LEU HD21 H 1 0.768 . . 1 . . . . . . . . 5148 1
451 . 1 1 53 53 LEU HD22 H 1 0.768 . . 1 . . . . . . . . 5148 1
452 . 1 1 53 53 LEU HD23 H 1 0.768 . . 1 . . . . . . . . 5148 1
453 . 1 1 53 53 LEU CD1 C 13 23.451 . . 1 . . . . . . . . 5148 1
454 . 1 1 53 53 LEU CD2 C 13 22.897 . . 1 . . . . . . . . 5148 1
455 . 1 1 53 53 LEU C C 13 175.512 . . 1 . . . . . . . . 5148 1
456 . 1 1 54 54 CYS N N 15 127.379 . . 1 . . . . . . . . 5148 1
457 . 1 1 54 54 CYS H H 1 8.882 . . 1 . . . . . . . . 5148 1
458 . 1 1 54 54 CYS CA C 13 57.189 . . 1 . . . . . . . . 5148 1
459 . 1 1 54 54 CYS HA H 1 4.936 . . 1 . . . . . . . . 5148 1
460 . 1 1 54 54 CYS CB C 13 25.916 . . 1 . . . . . . . . 5148 1
461 . 1 1 54 54 CYS HB2 H 1 2.582 . . 2 . . . . . . . . 5148 1
462 . 1 1 54 54 CYS HB3 H 1 1.887 . . 2 . . . . . . . . 5148 1
463 . 1 1 54 54 CYS C C 13 173.815 . . 1 . . . . . . . . 5148 1
464 . 1 1 55 55 SER N N 15 124.951 . . 1 . . . . . . . . 5148 1
465 . 1 1 55 55 SER H H 1 8.522 . . 1 . . . . . . . . 5148 1
466 . 1 1 55 55 SER CA C 13 58.784 . . 1 . . . . . . . . 5148 1
467 . 1 1 55 55 SER HA H 1 4.234 . . 1 . . . . . . . . 5148 1
468 . 1 1 55 55 SER CB C 13 63.483 . . 1 . . . . . . . . 5148 1
469 . 1 1 55 55 SER HB2 H 1 3.825 . . 2 . . . . . . . . 5148 1
470 . 1 1 55 55 SER HB3 H 1 3.543 . . 2 . . . . . . . . 5148 1
471 . 1 1 55 55 SER C C 13 174.816 . . 1 . . . . . . . . 5148 1
472 . 1 1 56 56 GLU N N 15 121.134 . . 1 . . . . . . . . 5148 1
473 . 1 1 56 56 GLU H H 1 7.648 . . 1 . . . . . . . . 5148 1
474 . 1 1 56 56 GLU CA C 13 56.443 . . 1 . . . . . . . . 5148 1
475 . 1 1 56 56 GLU HA H 1 4.42 . . 1 . . . . . . . . 5148 1
476 . 1 1 56 56 GLU CB C 13 32.702 . . 1 . . . . . . . . 5148 1
477 . 1 1 56 56 GLU HB2 H 1 1.842 . . 2 . . . . . . . . 5148 1
478 . 1 1 56 56 GLU HB3 H 1 1.74 . . 2 . . . . . . . . 5148 1
479 . 1 1 56 56 GLU CG C 13 36.172 . . 1 . . . . . . . . 5148 1
480 . 1 1 56 56 GLU HG2 H 1 2.135 . . 1 . . . . . . . . 5148 1
481 . 1 1 56 56 GLU C C 13 174.337 . . 1 . . . . . . . . 5148 1
482 . 1 1 57 57 GLY N N 15 111.998 . . 1 . . . . . . . . 5148 1
483 . 1 1 57 57 GLY H H 1 8.197 . . 1 . . . . . . . . 5148 1
484 . 1 1 57 57 GLY CA C 13 43.124 . . 1 . . . . . . . . 5148 1
485 . 1 1 57 57 GLY HA2 H 1 4.736 . . 2 . . . . . . . . 5148 1
486 . 1 1 57 57 GLY HA3 H 1 3.517 . . 2 . . . . . . . . 5148 1
487 . 1 1 58 58 ASP N N 15 117.501 . . 1 . . . . . . . . 5148 1
488 . 1 1 58 58 ASP H H 1 8.12 . . 1 . . . . . . . . 5148 1
489 . 1 1 58 58 ASP CA C 13 52.342 . . 1 . . . . . . . . 5148 1
490 . 1 1 58 58 ASP HA H 1 4.818 . . 1 . . . . . . . . 5148 1
491 . 1 1 58 58 ASP CB C 13 43.367 . . 1 . . . . . . . . 5148 1
492 . 1 1 58 58 ASP HB2 H 1 2.32 . . 1 . . . . . . . . 5148 1
493 . 1 1 58 58 ASP C C 13 174.337 . . 1 . . . . . . . . 5148 1
494 . 1 1 59 59 TYR N N 15 117.087 . . 1 . . . . . . . . 5148 1
495 . 1 1 59 59 TYR H H 1 7.385 . . 1 . . . . . . . . 5148 1
496 . 1 1 59 59 TYR CA C 13 55.176 . . 1 . . . . . . . . 5148 1
497 . 1 1 59 59 TYR HA H 1 4.887 . . 1 . . . . . . . . 5148 1
498 . 1 1 59 59 TYR CB C 13 40.458 . . 1 . . . . . . . . 5148 1
499 . 1 1 59 59 TYR HB2 H 1 2.725 . . 2 . . . . . . . . 5148 1
500 . 1 1 59 59 TYR HB3 H 1 2.577 . . 2 . . . . . . . . 5148 1
501 . 1 1 59 59 TYR HD1 H 1 6.618 . . 1 . . . . . . . . 5148 1
502 . 1 1 59 59 TYR HE1 H 1 6.442 . . 1 . . . . . . . . 5148 1
503 . 1 1 59 59 TYR C C 13 172.858 . . 1 . . . . . . . . 5148 1
504 . 1 1 60 60 ASP N N 15 118.937 . . 1 . . . . . . . . 5148 1
505 . 1 1 60 60 ASP H H 1 9.146 . . 1 . . . . . . . . 5148 1
506 . 1 1 60 60 ASP CA C 13 52.839 . . 1 . . . . . . . . 5148 1
507 . 1 1 60 60 ASP HA H 1 5.055 . . 1 . . . . . . . . 5148 1
508 . 1 1 60 60 ASP CB C 13 43.367 . . 1 . . . . . . . . 5148 1
509 . 1 1 60 60 ASP HB2 H 1 2.507 . . 1 . . . . . . . . 5148 1
510 . 1 1 60 60 ASP C C 13 174.99 . . 1 . . . . . . . . 5148 1
511 . 1 1 61 61 LEU N N 15 123.216 . . 1 . . . . . . . . 5148 1
512 . 1 1 61 61 LEU H H 1 8.683 . . 1 . . . . . . . . 5148 1
513 . 1 1 61 61 LEU CA C 13 53.062 . . 1 . . . . . . . . 5148 1
514 . 1 1 61 61 LEU HA H 1 5.5 . . 1 . . . . . . . . 5148 1
515 . 1 1 61 61 LEU CB C 13 42.397 . . 1 . . . . . . . . 5148 1
516 . 1 1 61 61 LEU HB2 H 1 1.828 . . 2 . . . . . . . . 5148 1
517 . 1 1 61 61 LEU HB3 H 1 1.726 . . 2 . . . . . . . . 5148 1
518 . 1 1 61 61 LEU CG C 13 26.597 . . 1 . . . . . . . . 5148 1
519 . 1 1 61 61 LEU HG H 1 1.111 . . 1 . . . . . . . . 5148 1
520 . 1 1 61 61 LEU HD11 H 1 0.901 . . 1 . . . . . . . . 5148 1
521 . 1 1 61 61 LEU HD12 H 1 0.901 . . 1 . . . . . . . . 5148 1
522 . 1 1 61 61 LEU HD13 H 1 0.901 . . 1 . . . . . . . . 5148 1
523 . 1 1 61 61 LEU HD21 H 1 0.892 . . 1 . . . . . . . . 5148 1
524 . 1 1 61 61 LEU HD22 H 1 0.892 . . 1 . . . . . . . . 5148 1
525 . 1 1 61 61 LEU HD23 H 1 0.892 . . 1 . . . . . . . . 5148 1
526 . 1 1 61 61 LEU CD1 C 13 25.315 . . 1 . . . . . . . . 5148 1
527 . 1 1 61 61 LEU CD2 C 13 25.548 . . 1 . . . . . . . . 5148 1
528 . 1 1 61 61 LEU C C 13 177.686 . . 1 . . . . . . . . 5148 1
529 . 1 1 62 62 LYS N N 15 123.158 . . 1 . . . . . . . . 5148 1
530 . 1 1 62 62 LYS H H 1 8.288 . . 1 . . . . . . . . 5148 1
531 . 1 1 62 62 LYS CA C 13 54.703 . . 1 . . . . . . . . 5148 1
532 . 1 1 62 62 LYS HA H 1 4.797 . . 1 . . . . . . . . 5148 1
533 . 1 1 62 62 LYS CB C 13 33.429 . . 1 . . . . . . . . 5148 1
534 . 1 1 62 62 LYS HB2 H 1 1.826 . . 1 . . . . . . . . 5148 1
535 . 1 1 62 62 LYS CG C 13 24.834 . . 1 . . . . . . . . 5148 1
536 . 1 1 62 62 LYS HG2 H 1 1.277 . . 2 . . . . . . . . 5148 1
537 . 1 1 62 62 LYS HG3 H 1 1.201 . . 2 . . . . . . . . 5148 1
538 . 1 1 62 62 LYS CD C 13 28.763 . . 1 . . . . . . . . 5148 1
539 . 1 1 62 62 LYS HD2 H 1 1.12 . . 1 . . . . . . . . 5148 1
540 . 1 1 62 62 LYS CE C 13 41.503 . . 1 . . . . . . . . 5148 1
541 . 1 1 62 62 LYS HE2 H 1 2.4 . . 1 . . . . . . . . 5148 1
542 . 1 1 62 62 LYS C C 13 175.99 . . 1 . . . . . . . . 5148 1
543 . 1 1 63 63 GLY N N 15 110.61 . . 1 . . . . . . . . 5148 1
544 . 1 1 63 63 GLY H H 1 8.708 . . 1 . . . . . . . . 5148 1
545 . 1 1 63 63 GLY CA C 13 46.76 . . 1 . . . . . . . . 5148 1
546 . 1 1 63 63 GLY HA2 H 1 3.957 . . 2 . . . . . . . . 5148 1
547 . 1 1 63 63 GLY HA3 H 1 3.857 . . 2 . . . . . . . . 5148 1
548 . 1 1 63 63 GLY C C 13 175.946 . . 1 . . . . . . . . 5148 1
549 . 1 1 64 64 CYS N N 15 118.9 . . 1 . . . . . . . . 5148 1
550 . 1 1 64 64 CYS H H 1 8.801 . . 1 . . . . . . . . 5148 1
551 . 1 1 64 64 CYS CA C 13 59.124 . . 1 . . . . . . . . 5148 1
552 . 1 1 64 64 CYS HA H 1 4.836 . . 1 . . . . . . . . 5148 1
553 . 1 1 64 64 CYS CB C 13 28.569 . . 1 . . . . . . . . 5148 1
554 . 1 1 64 64 CYS HB2 H 1 3.342 . . 2 . . . . . . . . 5148 1
555 . 1 1 64 64 CYS HB3 H 1 2.9 . . 2 . . . . . . . . 5148 1
556 . 1 1 64 64 CYS C C 13 175.531 . . 1 . . . . . . . . 5148 1
557 . 1 1 65 65 SER N N 15 120.891 . . 1 . . . . . . . . 5148 1
558 . 1 1 65 65 SER H H 1 8.56 . . 1 . . . . . . . . 5148 1
559 . 1 1 65 65 SER CA C 13 57.065 . . 1 . . . . . . . . 5148 1
560 . 1 1 65 65 SER HA H 1 4.42 . . 1 . . . . . . . . 5148 1
561 . 1 1 65 65 SER CB C 13 63.483 . . 1 . . . . . . . . 5148 1
562 . 1 1 65 65 SER HB2 H 1 3.911 . . 2 . . . . . . . . 5148 1
563 . 1 1 65 65 SER HB3 H 1 3.761 . . 2 . . . . . . . . 5148 1
564 . 1 1 65 65 SER C C 13 176.251 . . 1 . . . . . . . . 5148 1
565 . 1 1 66 66 VAL N N 15 124.893 . . 1 . . . . . . . . 5148 1
566 . 1 1 66 66 VAL H H 1 8.677 . . 1 . . . . . . . . 5148 1
567 . 1 1 66 66 VAL CA C 13 63.606 . . 1 . . . . . . . . 5148 1
568 . 1 1 66 66 VAL HA H 1 3.869 . . 1 . . . . . . . . 5148 1
569 . 1 1 66 66 VAL CB C 13 30.763 . . 1 . . . . . . . . 5148 1
570 . 1 1 66 66 VAL HB H 1 2.112 . . 1 . . . . . . . . 5148 1
571 . 1 1 66 66 VAL HG11 H 1 0.97 . . 1 . . . . . . . . 5148 1
572 . 1 1 66 66 VAL HG12 H 1 0.97 . . 1 . . . . . . . . 5148 1
573 . 1 1 66 66 VAL HG13 H 1 0.97 . . 1 . . . . . . . . 5148 1
574 . 1 1 66 66 VAL HG21 H 1 0.976 . . 1 . . . . . . . . 5148 1
575 . 1 1 66 66 VAL HG22 H 1 0.976 . . 1 . . . . . . . . 5148 1
576 . 1 1 66 66 VAL HG23 H 1 0.976 . . 1 . . . . . . . . 5148 1
577 . 1 1 66 66 VAL CG1 C 13 20.806 . . 1 . . . . . . . . 5148 1
578 . 1 1 66 66 VAL CG2 C 13 20.668 . . 1 . . . . . . . . 5148 1
579 . 1 1 66 66 VAL C C 13 176.879 . . 1 . . . . . . . . 5148 1
580 . 1 1 67 67 GLN N N 15 117.231 . . 1 . . . . . . . . 5148 1
581 . 1 1 67 67 GLN H H 1 7.702 . . 1 . . . . . . . . 5148 1
582 . 1 1 67 67 GLN CA C 13 57.182 . . 1 . . . . . . . . 5148 1
583 . 1 1 67 67 GLN HA H 1 3.924 . . 1 . . . . . . . . 5148 1
584 . 1 1 67 67 GLN CB C 13 27.37 . . 1 . . . . . . . . 5148 1
585 . 1 1 67 67 GLN HB2 H 1 1.827 . . 1 . . . . . . . . 5148 1
586 . 1 1 67 67 GLN CG C 13 33.905 . . 1 . . . . . . . . 5148 1
587 . 1 1 67 67 GLN HG2 H 1 2.241 . . 1 . . . . . . . . 5148 1
588 . 1 1 68 68 ALA N N 15 120.903 . . 1 . . . . . . . . 5148 1
589 . 1 1 68 68 ALA H H 1 6.937 . . 1 . . . . . . . . 5148 1
590 . 1 1 68 68 ALA CA C 13 53.096 . . 1 . . . . . . . . 5148 1
591 . 1 1 68 68 ALA HA H 1 3.925 . . 1 . . . . . . . . 5148 1
592 . 1 1 68 68 ALA HB1 H 1 0.96 . . 1 . . . . . . . . 5148 1
593 . 1 1 68 68 ALA HB2 H 1 0.96 . . 1 . . . . . . . . 5148 1
594 . 1 1 68 68 ALA HB3 H 1 0.96 . . 1 . . . . . . . . 5148 1
595 . 1 1 68 68 ALA CB C 13 22.038 . . 1 . . . . . . . . 5148 1
596 . 1 1 68 68 ALA C C 13 176.12 . . 1 . . . . . . . . 5148 1
597 . 1 1 69 69 LEU N N 15 116.3 . . 1 . . . . . . . . 5148 1
598 . 1 1 69 69 LEU H H 1 7.803 . . 1 . . . . . . . . 5148 1
599 . 1 1 69 69 LEU CA C 13 51.053 . . 1 . . . . . . . . 5148 1
600 . 1 1 69 69 LEU HA H 1 4.81 . . 1 . . . . . . . . 5148 1
601 . 1 1 69 69 LEU CB C 13 40.195 . . 1 . . . . . . . . 5148 1
602 . 1 1 69 69 LEU HB2 H 1 2.014 . . 2 . . . . . . . . 5148 1
603 . 1 1 69 69 LEU HB3 H 1 1.018 . . 2 . . . . . . . . 5148 1
604 . 1 1 70 70 PRO CD C 13 50.262 . . 1 . . . . . . . . 5148 1
605 . 1 1 70 70 PRO CA C 13 61.703 . . 1 . . . . . . . . 5148 1
606 . 1 1 70 70 PRO HA H 1 4.826 . . 1 . . . . . . . . 5148 1
607 . 1 1 70 70 PRO CB C 13 31.392 . . 1 . . . . . . . . 5148 1
608 . 1 1 70 70 PRO HB2 H 1 2.487 . . 2 . . . . . . . . 5148 1
609 . 1 1 70 70 PRO HB3 H 1 1.991 . . 2 . . . . . . . . 5148 1
610 . 1 1 70 70 PRO CG C 13 27.572 . . 1 . . . . . . . . 5148 1
611 . 1 1 70 70 PRO HG2 H 1 2.117 . . 1 . . . . . . . . 5148 1
612 . 1 1 70 70 PRO HD2 H 1 3.822 . . 2 . . . . . . . . 5148 1
613 . 1 1 70 70 PRO HD3 H 1 3.693 . . 2 . . . . . . . . 5148 1
614 . 1 1 71 71 PRO CD C 13 50.279 . . 1 . . . . . . . . 5148 1
615 . 1 1 71 71 PRO CA C 13 65.268 . . 1 . . . . . . . . 5148 1
616 . 1 1 71 71 PRO HA H 1 4.413 . . 1 . . . . . . . . 5148 1
617 . 1 1 71 71 PRO CB C 13 30.763 . . 1 . . . . . . . . 5148 1
618 . 1 1 71 71 PRO HB2 H 1 2.359 . . 2 . . . . . . . . 5148 1
619 . 1 1 71 71 PRO HB3 H 1 1.93 . . 2 . . . . . . . . 5148 1
620 . 1 1 71 71 PRO CG C 13 27.537 . . 1 . . . . . . . . 5148 1
621 . 1 1 71 71 PRO HG2 H 1 2.137 . . 2 . . . . . . . . 5148 1
622 . 1 1 71 71 PRO HG3 H 1 2.09 . . 2 . . . . . . . . 5148 1
623 . 1 1 71 71 PRO HD2 H 1 3.829 . . 2 . . . . . . . . 5148 1
624 . 1 1 71 71 PRO HD3 H 1 3.685 . . 2 . . . . . . . . 5148 1
625 . 1 1 71 71 PRO C C 13 178.73 . . 1 . . . . . . . . 5148 1
626 . 1 1 72 72 GLU N N 15 116.097 . . 1 . . . . . . . . 5148 1
627 . 1 1 72 72 GLU H H 1 9.499 . . 1 . . . . . . . . 5148 1
628 . 1 1 72 72 GLU CA C 13 59.053 . . 1 . . . . . . . . 5148 1
629 . 1 1 72 72 GLU HA H 1 4.045 . . 1 . . . . . . . . 5148 1
630 . 1 1 72 72 GLU CB C 13 27.181 . . 1 . . . . . . . . 5148 1
631 . 1 1 72 72 GLU HB2 H 1 1.988 . . 2 . . . . . . . . 5148 1
632 . 1 1 72 72 GLU HB3 H 1 1.911 . . 2 . . . . . . . . 5148 1
633 . 1 1 72 72 GLU CG C 13 36.132 . . 1 . . . . . . . . 5148 1
634 . 1 1 72 72 GLU HG2 H 1 2.288 . . 1 . . . . . . . . 5148 1
635 . 1 1 72 72 GLU C C 13 179.165 . . 1 . . . . . . . . 5148 1
636 . 1 1 73 73 GLU N N 15 118.925 . . 1 . . . . . . . . 5148 1
637 . 1 1 73 73 GLU H H 1 7.296 . . 1 . . . . . . . . 5148 1
638 . 1 1 73 73 GLU CA C 13 58.183 . . 1 . . . . . . . . 5148 1
639 . 1 1 73 73 GLU HA H 1 4.071 . . 1 . . . . . . . . 5148 1
640 . 1 1 73 73 GLU CB C 13 28.34 . . 1 . . . . . . . . 5148 1
641 . 1 1 73 73 GLU HB2 H 1 2.086 . . 2 . . . . . . . . 5148 1
642 . 1 1 73 73 GLU HB3 H 1 1.949 . . 2 . . . . . . . . 5148 1
643 . 1 1 73 73 GLU CG C 13 36.998 . . 1 . . . . . . . . 5148 1
644 . 1 1 73 73 GLU HG2 H 1 2.222 . . 2 . . . . . . . . 5148 1
645 . 1 1 73 73 GLU HG3 H 1 2.099 . . 2 . . . . . . . . 5148 1
646 . 1 1 73 73 GLU C C 13 178.687 . . 1 . . . . . . . . 5148 1
647 . 1 1 74 74 GLU N N 15 122.319 . . 1 . . . . . . . . 5148 1
648 . 1 1 74 74 GLU H H 1 7.905 . . 1 . . . . . . . . 5148 1
649 . 1 1 74 74 GLU CA C 13 58.556 . . 1 . . . . . . . . 5148 1
650 . 1 1 74 74 GLU HA H 1 4.185 . . 1 . . . . . . . . 5148 1
651 . 1 1 74 74 GLU CB C 13 28.825 . . 1 . . . . . . . . 5148 1
652 . 1 1 74 74 GLU HB2 H 1 2.104 . . 1 . . . . . . . . 5148 1
653 . 1 1 74 74 GLU CG C 13 35.935 . . 1 . . . . . . . . 5148 1
654 . 1 1 74 74 GLU HG2 H 1 2.379 . . 2 . . . . . . . . 5148 1
655 . 1 1 74 74 GLU HG3 H 1 2.135 . . 2 . . . . . . . . 5148 1
656 . 1 1 75 75 GLU N N 15 118.3 . . 1 . . . . . . . . 5148 1
657 . 1 1 75 75 GLU H H 1 8.248 . . 1 . . . . . . . . 5148 1
658 . 1 1 75 75 GLU CA C 13 58.059 . . 1 . . . . . . . . 5148 1
659 . 1 1 75 75 GLU HA H 1 4.049 . . 1 . . . . . . . . 5148 1
660 . 1 1 75 75 GLU CB C 13 28.825 . . 1 . . . . . . . . 5148 1
661 . 1 1 75 75 GLU HB2 H 1 2.028 . . 1 . . . . . . . . 5148 1
662 . 1 1 75 75 GLU CG C 13 36.05 . . 1 . . . . . . . . 5148 1
663 . 1 1 75 75 GLU HG2 H 1 2.31 . . 1 . . . . . . . . 5148 1
664 . 1 1 75 75 GLU C C 13 177.208 . . 1 . . . . . . . . 5148 1
665 . 1 1 76 76 GLU N N 15 116.74 . . 1 . . . . . . . . 5148 1
666 . 1 1 76 76 GLU H H 1 7.103 . . 1 . . . . . . . . 5148 1
667 . 1 1 76 76 GLU CA C 13 55.698 . . 1 . . . . . . . . 5148 1
668 . 1 1 76 76 GLU HA H 1 4.284 . . 1 . . . . . . . . 5148 1
669 . 1 1 76 76 GLU CB C 13 29.067 . . 1 . . . . . . . . 5148 1
670 . 1 1 76 76 GLU HB2 H 1 2.225 . . 2 . . . . . . . . 5148 1
671 . 1 1 76 76 GLU HB3 H 1 2.031 . . 2 . . . . . . . . 5148 1
672 . 1 1 76 76 GLU CG C 13 35.864 . . 1 . . . . . . . . 5148 1
673 . 1 1 76 76 GLU HG2 H 1 2.41 . . 2 . . . . . . . . 5148 1
674 . 1 1 76 76 GLU HG3 H 1 2.303 . . 2 . . . . . . . . 5148 1
675 . 1 1 76 76 GLU C C 13 175.99 . . 1 . . . . . . . . 5148 1
676 . 1 1 77 77 GLY N N 15 105.348 . . 1 . . . . . . . . 5148 1
677 . 1 1 77 77 GLY H H 1 7.534 . . 1 . . . . . . . . 5148 1
678 . 1 1 77 77 GLY CA C 13 45.063 . . 1 . . . . . . . . 5148 1
679 . 1 1 77 77 GLY HA2 H 1 4.28 . . 2 . . . . . . . . 5148 1
680 . 1 1 77 77 GLY HA3 H 1 3.629 . . 2 . . . . . . . . 5148 1
681 . 1 1 77 77 GLY C C 13 173.598 . . 1 . . . . . . . . 5148 1
682 . 1 1 78 78 LEU N N 15 120.237 . . 1 . . . . . . . . 5148 1
683 . 1 1 78 78 LEU H H 1 7.397 . . 1 . . . . . . . . 5148 1
684 . 1 1 78 78 LEU CA C 13 54.828 . . 1 . . . . . . . . 5148 1
685 . 1 1 78 78 LEU HA H 1 4.795 . . 1 . . . . . . . . 5148 1
686 . 1 1 78 78 LEU CB C 13 40.216 . . 1 . . . . . . . . 5148 1
687 . 1 1 78 78 LEU HB2 H 1 1.561 . . 2 . . . . . . . . 5148 1
688 . 1 1 78 78 LEU HB3 H 1 1.037 . . 2 . . . . . . . . 5148 1
689 . 1 1 78 78 LEU CG C 13 28.5 . . 1 . . . . . . . . 5148 1
690 . 1 1 78 78 LEU HG H 1 1.557 . . 1 . . . . . . . . 5148 1
691 . 1 1 78 78 LEU HD11 H 1 0.805 . . 1 . . . . . . . . 5148 1
692 . 1 1 78 78 LEU HD12 H 1 0.805 . . 1 . . . . . . . . 5148 1
693 . 1 1 78 78 LEU HD13 H 1 0.805 . . 1 . . . . . . . . 5148 1
694 . 1 1 78 78 LEU HD21 H 1 0.726 . . 1 . . . . . . . . 5148 1
695 . 1 1 78 78 LEU HD22 H 1 0.726 . . 1 . . . . . . . . 5148 1
696 . 1 1 78 78 LEU HD23 H 1 0.726 . . 1 . . . . . . . . 5148 1
697 . 1 1 78 78 LEU CD1 C 13 25.099 . . 1 . . . . . . . . 5148 1
698 . 1 1 78 78 LEU CD2 C 13 23.907 . . 1 . . . . . . . . 5148 1
699 . 1 1 78 78 LEU C C 13 176.381 . . 1 . . . . . . . . 5148 1
700 . 1 1 79 79 VAL N N 15 111.062 . . 1 . . . . . . . . 5148 1
701 . 1 1 79 79 VAL H H 1 8.739 . . 1 . . . . . . . . 5148 1
702 . 1 1 79 79 VAL CA C 13 57.99 . . 1 . . . . . . . . 5148 1
703 . 1 1 79 79 VAL HA H 1 4.316 . . 1 . . . . . . . . 5148 1
704 . 1 1 79 79 VAL CB C 13 33.663 . . 1 . . . . . . . . 5148 1
705 . 1 1 79 79 VAL HB H 1 1.749 . . 1 . . . . . . . . 5148 1
706 . 1 1 79 79 VAL HG11 H 1 0.172 . . 1 . . . . . . . . 5148 1
707 . 1 1 79 79 VAL HG12 H 1 0.172 . . 1 . . . . . . . . 5148 1
708 . 1 1 79 79 VAL HG13 H 1 0.172 . . 1 . . . . . . . . 5148 1
709 . 1 1 79 79 VAL HG21 H 1 -0.006 . . 1 . . . . . . . . 5148 1
710 . 1 1 79 79 VAL HG22 H 1 -0.006 . . 1 . . . . . . . . 5148 1
711 . 1 1 79 79 VAL HG23 H 1 -0.006 . . 1 . . . . . . . . 5148 1
712 . 1 1 79 79 VAL CG1 C 13 22.919 . . 1 . . . . . . . . 5148 1
713 . 1 1 79 79 VAL CG2 C 13 18.358 . . 1 . . . . . . . . 5148 1
714 . 1 1 83 83 ARG CA C 13 52.593 . . 1 . . . . . . . . 5148 1
715 . 1 1 83 83 ARG CB C 13 32.161 . . 1 . . . . . . . . 5148 1
716 . 1 1 84 84 THR N N 15 116.624 . . 1 . . . . . . . . 5148 1
717 . 1 1 84 84 THR H H 1 6.503 . . 1 . . . . . . . . 5148 1
718 . 1 1 84 84 THR CA C 13 62.658 . . 1 . . . . . . . . 5148 1
719 . 1 1 84 84 THR HA H 1 4.335 . . 1 . . . . . . . . 5148 1
720 . 1 1 84 84 THR CB C 13 67.846 . . 1 . . . . . . . . 5148 1
721 . 1 1 84 84 THR HB H 1 3.451 . . 1 . . . . . . . . 5148 1
722 . 1 1 84 84 THR HG21 H 1 0.339 . . 1 . . . . . . . . 5148 1
723 . 1 1 84 84 THR HG22 H 1 0.339 . . 1 . . . . . . . . 5148 1
724 . 1 1 84 84 THR HG23 H 1 0.339 . . 1 . . . . . . . . 5148 1
725 . 1 1 84 84 THR CG2 C 13 20.083 . . 1 . . . . . . . . 5148 1
726 . 1 1 84 84 THR C C 13 172.249 . . 1 . . . . . . . . 5148 1
727 . 1 1 85 85 TYR N N 15 125.876 . . 1 . . . . . . . . 5148 1
728 . 1 1 85 85 TYR H H 1 8.816 . . 1 . . . . . . . . 5148 1
729 . 1 1 85 85 TYR CA C 13 53.263 . . 1 . . . . . . . . 5148 1
730 . 1 1 85 85 TYR HA H 1 5.047 . . 1 . . . . . . . . 5148 1
731 . 1 1 85 85 TYR CB C 13 37.843 . . 1 . . . . . . . . 5148 1
732 . 1 1 85 85 TYR HB2 H 1 2.998 . . 2 . . . . . . . . 5148 1
733 . 1 1 85 85 TYR HB3 H 1 2.875 . . 2 . . . . . . . . 5148 1
734 . 1 1 85 85 TYR HD1 H 1 6.996 . . 1 . . . . . . . . 5148 1
735 . 1 1 85 85 TYR HE1 H 1 6.614 . . 1 . . . . . . . . 5148 1
736 . 1 1 86 86 PRO CD C 13 52.138 . . 1 . . . . . . . . 5148 1
737 . 1 1 86 86 PRO CA C 13 63.403 . . 1 . . . . . . . . 5148 1
738 . 1 1 86 86 PRO HA H 1 4.359 . . 1 . . . . . . . . 5148 1
739 . 1 1 86 86 PRO CB C 13 30.763 . . 1 . . . . . . . . 5148 1
740 . 1 1 86 86 PRO HB2 H 1 1.991 . . 1 . . . . . . . . 5148 1
741 . 1 1 86 86 PRO CG C 13 28.232 . . 1 . . . . . . . . 5148 1
742 . 1 1 86 86 PRO HG2 H 1 1.815 . . 1 . . . . . . . . 5148 1
743 . 1 1 86 86 PRO HD2 H 1 4.338 . . 2 . . . . . . . . 5148 1
744 . 1 1 86 86 PRO HD3 H 1 3.69 . . 2 . . . . . . . . 5148 1
745 . 1 1 86 86 PRO C C 13 175.772 . . 1 . . . . . . . . 5148 1
746 . 1 1 87 87 LYS N N 15 116.978 . . 1 . . . . . . . . 5148 1
747 . 1 1 87 87 LYS H H 1 8.565 . . 1 . . . . . . . . 5148 1
748 . 1 1 87 87 LYS CA C 13 55.325 . . 1 . . . . . . . . 5148 1
749 . 1 1 87 87 LYS HA H 1 4.193 . . 1 . . . . . . . . 5148 1
750 . 1 1 87 87 LYS CB C 13 33.187 . . 1 . . . . . . . . 5148 1
751 . 1 1 87 87 LYS HB2 H 1 1.865 . . 2 . . . . . . . . 5148 1
752 . 1 1 87 87 LYS HB3 H 1 0.977 . . 2 . . . . . . . . 5148 1
753 . 1 1 87 87 LYS CG C 13 25.463 . . 1 . . . . . . . . 5148 1
754 . 1 1 87 87 LYS HG2 H 1 1.275 . . 2 . . . . . . . . 5148 1
755 . 1 1 87 87 LYS HG3 H 1 1.164 . . 2 . . . . . . . . 5148 1
756 . 1 1 87 87 LYS CD C 13 29.795 . . 1 . . . . . . . . 5148 1
757 . 1 1 87 87 LYS HD2 H 1 1.976 . . 2 . . . . . . . . 5148 1
758 . 1 1 87 87 LYS HD3 H 1 1.875 . . 2 . . . . . . . . 5148 1
759 . 1 1 87 87 LYS CE C 13 41.405 . . 1 . . . . . . . . 5148 1
760 . 1 1 87 87 LYS HE2 H 1 2.668 . . 2 . . . . . . . . 5148 1
761 . 1 1 87 87 LYS HE3 H 1 2.502 . . 2 . . . . . . . . 5148 1
762 . 1 1 87 87 LYS C C 13 174.816 . . 1 . . . . . . . . 5148 1
763 . 1 1 88 88 THR N N 15 110.884 . . 1 . . . . . . . . 5148 1
764 . 1 1 88 88 THR H H 1 7.398 . . 1 . . . . . . . . 5148 1
765 . 1 1 88 88 THR CA C 13 59.426 . . 1 . . . . . . . . 5148 1
766 . 1 1 88 88 THR HA H 1 4.047 . . 1 . . . . . . . . 5148 1
767 . 1 1 88 88 THR CB C 13 73.373 . . 1 . . . . . . . . 5148 1
768 . 1 1 88 88 THR HB H 1 4.554 . . 1 . . . . . . . . 5148 1
769 . 1 1 88 88 THR HG21 H 1 1.034 . . 1 . . . . . . . . 5148 1
770 . 1 1 88 88 THR HG22 H 1 1.034 . . 1 . . . . . . . . 5148 1
771 . 1 1 88 88 THR HG23 H 1 1.034 . . 1 . . . . . . . . 5148 1
772 . 1 1 88 88 THR CG2 C 13 21.566 . . 1 . . . . . . . . 5148 1
773 . 1 1 88 88 THR C C 13 172.162 . . 1 . . . . . . . . 5148 1
774 . 1 1 89 89 ASP N N 15 117.021 . . 1 . . . . . . . . 5148 1
775 . 1 1 89 89 ASP H H 1 8.092 . . 1 . . . . . . . . 5148 1
776 . 1 1 89 89 ASP CA C 13 55.946 . . 1 . . . . . . . . 5148 1
777 . 1 1 89 89 ASP HA H 1 4.76 . . 1 . . . . . . . . 5148 1
778 . 1 1 89 89 ASP CB C 13 39.731 . . 1 . . . . . . . . 5148 1
779 . 1 1 89 89 ASP HB2 H 1 2.742 . . 2 . . . . . . . . 5148 1
780 . 1 1 89 89 ASP HB3 H 1 2.451 . . 2 . . . . . . . . 5148 1
781 . 1 1 89 89 ASP C C 13 176.381 . . 1 . . . . . . . . 5148 1
782 . 1 1 90 90 LEU N N 15 119.825 . . 1 . . . . . . . . 5148 1
783 . 1 1 90 90 LEU H H 1 7.98 . . 1 . . . . . . . . 5148 1
784 . 1 1 90 90 LEU CA C 13 53.129 . . 1 . . . . . . . . 5148 1
785 . 1 1 90 90 LEU HA H 1 5.22 . . 1 . . . . . . . . 5148 1
786 . 1 1 90 90 LEU CB C 13 45.305 . . 1 . . . . . . . . 5148 1
787 . 1 1 90 90 LEU HB2 H 1 1.528 . . 2 . . . . . . . . 5148 1
788 . 1 1 90 90 LEU HB3 H 1 1.234 . . 2 . . . . . . . . 5148 1
789 . 1 1 90 90 LEU HG H 1 0.816 . . 1 . . . . . . . . 5148 1
790 . 1 1 90 90 LEU HD11 H 1 0.431 . . 1 . . . . . . . . 5148 1
791 . 1 1 90 90 LEU HD12 H 1 0.431 . . 1 . . . . . . . . 5148 1
792 . 1 1 90 90 LEU HD13 H 1 0.431 . . 1 . . . . . . . . 5148 1
793 . 1 1 90 90 LEU HD21 H 1 0.295 . . 1 . . . . . . . . 5148 1
794 . 1 1 90 90 LEU HD22 H 1 0.295 . . 1 . . . . . . . . 5148 1
795 . 1 1 90 90 LEU HD23 H 1 0.295 . . 1 . . . . . . . . 5148 1
796 . 1 1 91 91 GLU N N 15 122.002 . . 1 . . . . . . . . 5148 1
797 . 1 1 91 91 GLU H H 1 8.304 . . 1 . . . . . . . . 5148 1
798 . 1 1 91 91 GLU CA C 13 54.828 . . 1 . . . . . . . . 5148 1
799 . 1 1 91 91 GLU HA H 1 3.849 . . 1 . . . . . . . . 5148 1
800 . 1 1 91 91 GLU CB C 13 30.279 . . 1 . . . . . . . . 5148 1
801 . 1 1 91 91 GLU HB2 H 1 1.979 . . 2 . . . . . . . . 5148 1
802 . 1 1 91 91 GLU HB3 H 1 1.759 . . 2 . . . . . . . . 5148 1
803 . 1 1 91 91 GLU CG C 13 34.352 . . 1 . . . . . . . . 5148 1
804 . 1 1 91 91 GLU HG2 H 1 2.042 . . 2 . . . . . . . . 5148 1
805 . 1 1 91 91 GLU HG3 H 1 1.971 . . 2 . . . . . . . . 5148 1
806 . 1 1 91 91 GLU C C 13 174.99 . . 1 . . . . . . . . 5148 1
807 . 1 1 92 92 ILE N N 15 123.158 . . 1 . . . . . . . . 5148 1
808 . 1 1 92 92 ILE H H 1 9.007 . . 1 . . . . . . . . 5148 1
809 . 1 1 92 92 ILE CA C 13 57.065 . . 1 . . . . . . . . 5148 1
810 . 1 1 92 92 ILE HA H 1 5.055 . . 1 . . . . . . . . 5148 1
811 . 1 1 92 92 ILE CB C 13 40.701 . . 1 . . . . . . . . 5148 1
812 . 1 1 92 92 ILE HB H 1 1.535 . . 1 . . . . . . . . 5148 1
813 . 1 1 92 92 ILE HG21 H 1 0.558 . . 1 . . . . . . . . 5148 1
814 . 1 1 92 92 ILE HG22 H 1 0.558 . . 1 . . . . . . . . 5148 1
815 . 1 1 92 92 ILE HG23 H 1 0.558 . . 1 . . . . . . . . 5148 1
816 . 1 1 92 92 ILE CG2 C 13 18.03 . . 1 . . . . . . . . 5148 1
817 . 1 1 92 92 ILE CG1 C 13 26.756 . . 1 . . . . . . . . 5148 1
818 . 1 1 92 92 ILE HG12 H 1 0.957 . . 1 . . . . . . . . 5148 1
819 . 1 1 92 92 ILE HD11 H 1 0.465 . . 1 . . . . . . . . 5148 1
820 . 1 1 92 92 ILE HD12 H 1 0.465 . . 1 . . . . . . . . 5148 1
821 . 1 1 92 92 ILE HD13 H 1 0.465 . . 1 . . . . . . . . 5148 1
822 . 1 1 92 92 ILE CD1 C 13 12.505 . . 1 . . . . . . . . 5148 1
823 . 1 1 92 92 ILE C C 13 174.555 . . 1 . . . . . . . . 5148 1
824 . 1 1 93 93 GLU N N 15 125.558 . . 1 . . . . . . . . 5148 1
825 . 1 1 93 93 GLU H H 1 9.312 . . 1 . . . . . . . . 5148 1
826 . 1 1 93 93 GLU CA C 13 54.234 . . 1 . . . . . . . . 5148 1
827 . 1 1 93 93 GLU HA H 1 4.78 . . 1 . . . . . . . . 5148 1
828 . 1 1 93 93 GLU CB C 13 29.794 . . 1 . . . . . . . . 5148 1
829 . 1 1 93 93 GLU HB2 H 1 1.968 . . 2 . . . . . . . . 5148 1
830 . 1 1 93 93 GLU HB3 H 1 1.826 . . 2 . . . . . . . . 5148 1
831 . 1 1 93 93 GLU CG C 13 35.38 . . 1 . . . . . . . . 5148 1
832 . 1 1 93 93 GLU HG2 H 1 2.15 . . 2 . . . . . . . . 5148 1
833 . 1 1 93 93 GLU HG3 H 1 2.02 . . 2 . . . . . . . . 5148 1
834 . 1 1 93 93 GLU C C 13 176.033 . . 1 . . . . . . . . 5148 1
835 . 1 1 94 94 LEU N N 15 126.223 . . 1 . . . . . . . . 5148 1
836 . 1 1 94 94 LEU H H 1 8.775 . . 1 . . . . . . . . 5148 1
837 . 1 1 94 94 LEU CA C 13 50.751 . . 1 . . . . . . . . 5148 1
838 . 1 1 94 94 LEU HA H 1 4.51 . . 1 . . . . . . . . 5148 1
839 . 1 1 94 94 LEU CB C 13 40.195 . . 1 . . . . . . . . 5148 1
840 . 1 1 94 94 LEU HB2 H 1 1.341 . . 2 . . . . . . . . 5148 1
841 . 1 1 94 94 LEU HB3 H 1 0.33 . . 2 . . . . . . . . 5148 1
842 . 1 1 94 94 LEU CG C 13 27.412 . . 1 . . . . . . . . 5148 1
843 . 1 1 94 94 LEU HG H 1 1.148 . . 1 . . . . . . . . 5148 1
844 . 1 1 94 94 LEU HD11 H 1 0.733 . . 1 . . . . . . . . 5148 1
845 . 1 1 94 94 LEU HD12 H 1 0.733 . . 1 . . . . . . . . 5148 1
846 . 1 1 94 94 LEU HD13 H 1 0.733 . . 1 . . . . . . . . 5148 1
847 . 1 1 94 94 LEU HD21 H 1 0.592 . . 1 . . . . . . . . 5148 1
848 . 1 1 94 94 LEU HD22 H 1 0.592 . . 1 . . . . . . . . 5148 1
849 . 1 1 94 94 LEU HD23 H 1 0.592 . . 1 . . . . . . . . 5148 1
850 . 1 1 94 94 LEU CD1 C 13 25.316 . . 1 . . . . . . . . 5148 1
851 . 1 1 94 94 LEU CD2 C 13 22.388 . . 1 . . . . . . . . 5148 1
852 . 1 1 95 95 PRO CD C 13 49.584 . . 1 . . . . . . . . 5148 1
853 . 1 1 95 95 PRO CA C 13 62.272 . . 1 . . . . . . . . 5148 1
854 . 1 1 95 95 PRO HA H 1 4.81 . . 1 . . . . . . . . 5148 1
855 . 1 1 95 95 PRO CB C 13 28.097 . . 1 . . . . . . . . 5148 1
856 . 1 1 95 95 PRO HB2 H 1 2.339 . . 2 . . . . . . . . 5148 1
857 . 1 1 95 95 PRO HB3 H 1 1.919 . . 2 . . . . . . . . 5148 1
858 . 1 1 95 95 PRO CG C 13 27.569 . . 1 . . . . . . . . 5148 1
859 . 1 1 95 95 PRO HG2 H 1 1.991 . . 2 . . . . . . . . 5148 1
860 . 1 1 95 95 PRO HG3 H 1 1.765 . . 2 . . . . . . . . 5148 1
861 . 1 1 95 95 PRO HD2 H 1 3.636 . . 2 . . . . . . . . 5148 1
862 . 1 1 95 95 PRO HD3 H 1 3.14 . . 2 . . . . . . . . 5148 1
863 . 1 1 95 95 PRO C C 13 174.946 . . 1 . . . . . . . . 5148 1
864 . 1 1 96 96 TYR N N 15 116.019 . . 1 . . . . . . . . 5148 1
865 . 1 1 96 96 TYR H H 1 7.467 . . 1 . . . . . . . . 5148 1
866 . 1 1 96 96 TYR CA C 13 55.591 . . 1 . . . . . . . . 5148 1
867 . 1 1 96 96 TYR HA H 1 4.776 . . 1 . . . . . . . . 5148 1
868 . 1 1 96 96 TYR CB C 13 38.277 . . 1 . . . . . . . . 5148 1
869 . 1 1 96 96 TYR HB2 H 1 3.255 . . 2 . . . . . . . . 5148 1
870 . 1 1 96 96 TYR HB3 H 1 3.178 . . 2 . . . . . . . . 5148 1
871 . 1 1 96 96 TYR HD1 H 1 6.913 . . 1 . . . . . . . . 5148 1
872 . 1 1 96 96 TYR HE1 H 1 6.698 . . 1 . . . . . . . . 5148 1
873 . 1 1 96 96 TYR C C 13 175.251 . . 1 . . . . . . . . 5148 1
874 . 1 1 97 97 THR N N 15 111.825 . . 1 . . . . . . . . 5148 1
875 . 1 1 97 97 THR H H 1 8.359 . . 1 . . . . . . . . 5148 1
876 . 1 1 97 97 THR CA C 13 61.134 . . 1 . . . . . . . . 5148 1
877 . 1 1 97 97 THR HA H 1 4.421 . . 1 . . . . . . . . 5148 1
878 . 1 1 97 97 THR CB C 13 69.911 . . 1 . . . . . . . . 5148 1
879 . 1 1 97 97 THR HB H 1 4.312 . . 1 . . . . . . . . 5148 1
880 . 1 1 97 97 THR HG21 H 1 1.174 . . 1 . . . . . . . . 5148 1
881 . 1 1 97 97 THR HG22 H 1 1.174 . . 1 . . . . . . . . 5148 1
882 . 1 1 97 97 THR HG23 H 1 1.174 . . 1 . . . . . . . . 5148 1
883 . 1 1 97 97 THR CG2 C 13 22.123 . . 1 . . . . . . . . 5148 1
884 . 1 1 98 98 HIS N N 15 120.37 . . 1 . . . . . . . . 5148 1
885 . 1 1 98 98 HIS H H 1 8.336 . . 1 . . . . . . . . 5148 1
stop_
save_