data_5745
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 5745
_Entry.Title
;
NMR Structure of bovine cytochrome b5
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2003-03-18
_Entry.Accession_date 2003-03-18
_Entry.Last_release_date .
_Entry.Original_release_date .
_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 Frederick Muskett . W. . 5745
2 David Whitford . . . 5745
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 5745
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 508 5745
'13C chemical shifts' 307 5745
'15N chemical shifts' 83 5745
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 . . 2007-11-05 . update BMRB 'complete the entry citation' 5745
2 . . 2003-12-19 . original author 'original release' 5745
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 5745
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 8613986
_Citation.Full_citation .
_Citation.Title 'The solution structure of bovine ferricytochrome b5 determined using heteronuclear NMR methods'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Biomol. NMR'
_Citation.Journal_name_full .
_Citation.Journal_volume 258
_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 172
_Citation.Page_last 189
_Citation.Year 1996
_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 Frederick Muskett . W. . 5745 1
2 David Whitford . . . 5745 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
cytochrome 5745 1
'tertiary structure' 5745 1
'triple resonance NMR' 5745 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_cytochrome_b5
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_cytochrome_b5
_Assembly.Entry_ID 5745
_Assembly.ID 1
_Assembly.Name 'bovine microsomal cytochrome b5'
_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 'not present'
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Assembly_type.Type
_Assembly_type.Entry_ID
_Assembly_type.Assembly_ID
monomer 5745 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 'cytochrome b5 monomer' 1 $Cyt-b5 . . . native . . . . . 5745 1
2 HEM_ox 2 $HEM . . . native . . . . . 5745 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 covalent single . 1 . 1 HIS 67 67 HE2 . 2 . 2 HEM 1 1 FE . . . . . . . . . . 5745 1
stop_
loop_
_Assembly_db_link.Author_supplied
_Assembly_db_link.Database_code
_Assembly_db_link.Accession_code
_Assembly_db_link.Entry_mol_code
_Assembly_db_link.Entry_mol_name
_Assembly_db_link.Entry_experimental_method
_Assembly_db_link.Entry_structure_resolution
_Assembly_db_link.Entry_relation_type
_Assembly_db_link.Entry_details
_Assembly_db_link.Entry_ID
_Assembly_db_link.Assembly_ID
yes PDB 1HKO . . . . . . 5745 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
'bovine microsomal cytochrome b5' system 5745 1
'cytochrome b5' abbreviation 5745 1
stop_
loop_
_Assembly_bio_function.Biological_function
_Assembly_bio_function.Entry_ID
_Assembly_bio_function.Assembly_ID
'electron transfer protein' 5745 1
'component of the microsomal fatty acyl desaturase system' 5745 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_Cyt-b5
_Entity.Sf_category entity
_Entity.Sf_framecode Cyt-b5
_Entity.Entry_ID 5745
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'Cytochrome b5'
_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
;
AEESSKAVKYYTLEEIQKHN
NSKSTWLILHYKVYDLTKFL
EEHPGGEEVLREQAGGDATE
NFEDVGHSTDARELSKTFII
GELHPDDRSKITKPSESIIT
TIDS
;
_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 104
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 11795
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details 'Mass of protein component without heme'
_Entity.DB_query_date 2008-08-19
_Entity.DB_query_revised_last_date 2008-08-19
loop_
_Entity_db_link.Ordinal
_Entity_db_link.Author_supplied
_Entity_db_link.Database_code
_Entity_db_link.Accession_code
_Entity_db_link.Entry_mol_code
_Entity_db_link.Entry_mol_name
_Entity_db_link.Entry_experimental_method
_Entity_db_link.Entry_structure_resolution
_Entity_db_link.Entry_relation_type
_Entity_db_link.Entry_details
_Entity_db_link.Chimera_segment_ID
_Entity_db_link.Seq_query_to_submitted_percent
_Entity_db_link.Seq_subject_length
_Entity_db_link.Seq_identity
_Entity_db_link.Seq_positive
_Entity_db_link.Seq_homology_expectation_val
_Entity_db_link.Seq_align_begin
_Entity_db_link.Seq_align_end
_Entity_db_link.Seq_difference_details
_Entity_db_link.Seq_alignment_details
_Entity_db_link.Entry_ID
_Entity_db_link.Entity_ID
. . SWISS-PROT P00171 . 'Cytochrome b5' . . . . . 100.00 134 100.00 100.00 1.30e-53 . . . . 5745 1
. . REF NP_776458 . 'CYB5 protein [Bos taurus]' . . . . . 100.00 134 100.00 100.00 1.30e-53 . . . . 5745 1
. . PRF 1803548B . 'cytochrome b5' . . . . . 100.00 134 100.00 100.00 1.30e-53 . . . . 5745 1
. . PRF 1106188A . 'cytochrome b5' . . . . . 93.27 97 98.97 100.00 1.13e-49 . . . . 5745 1
. . GenBank ABQ12619 . 'cytochrome b5 [Capra hircus]' . . . . . 100.00 134 98.08 99.04 1.82e-52 . . . . 5745 1
. . GenBank AAI08114 . 'CYB5 protein [Bos taurus]' . . . . . 100.00 134 100.00 100.00 1.30e-53 . . . . 5745 1
. . GenBank AAC14455 . 'cytochrome b-5 [Bos taurus]' . . . . . 93.27 98 100.00 100.00 8.23e-50 . . . . 5745 1
. . EMBL CAA31949 . 'unnamed protein product [Bos taurus]' . . . . . 100.00 134 100.00 100.00 1.30e-53 . . . . 5745 1
. . PDB 1U9U . 'Crystal Structure Of F58y Mutant Of Cytochrome B5' . . . . . 78.85 82 98.78 100.00 3.24e-41 . . . . 5745 1
. . PDB 1U9M . 'Crystal Structure Of F58w Mutant Of Cytochrome B5' . . . . . 78.85 82 98.78 100.00 5.86e-41 . . . . 5745 1
. . PDB 1SH4 . 'Solution Structure Of Oxidized Bovine Microsomal Cytochrome B5 Mutant V45h' . . . . . 77.88 82 98.77 98.77 6.93e-40 . . . . 5745 1
. . PDB 1NX7 . 'Solution Structure Of Oxidized Bovine Microsomal Cytochrome B5' . . . . . 77.88 82 100.00 100.00 7.10e-41 . . . . 5745 1
. . PDB 1M59 . 'Crystal Structure Of P40v Mutant Of Trypsin-Solubilized Fragment Of Cytochrome B5' . . . . . 78.85 82 98.78 98.78 1.20e-40 . . . . 5745 1
. . PDB 1M20 . 'Crystal Structure Of F35y Mutant Of Trypsin-Solubilized Fragment Of Cytochrome B5' . . . . . 78.85 82 98.78 100.00 3.24e-41 . . . . 5745 1
. . PDB 1LR6 . 'Crystal Structure Of V45y Mutant Of Cytochrome B5' . . . . . 78.85 82 98.78 98.78 6.27e-41 . . . . 5745 1
. . PDB 1LQX . 'Crystal Structure Of V45e Mutant Of Cytochrome B5' . . . . . 78.85 82 98.78 98.78 9.92e-41 . . . . 5745 1
. . PDB 1J0Q . 'Solution Structure Of Oxidized Bovine Microsomal Cytochrome B5 Mutant V61h' . . . . . 76.92 82 98.75 98.75 2.57e-39 . . . . 5745 1
. . PDB 1HKO . 'Nmr Structure Of Bovine Cytochrome B5' . . . . . 99.04 104 100.00 100.00 5.70e-53 . . . . 5745 1
. . PDB 1ES1 . 'Crystal Structure Of Val61his Mutant Of Trypsin-Solubilized Fragment Of Cytochrome B5' . . . . . 78.85 82 98.78 98.78 1.21e-40 . . . . 5745 1
. . PDB 1EHB . 'Crystal Structure Of Recombinant Trypsin-Solubilized Fragment Of Cytochrome B5' . . . . . 78.85 82 100.00 100.00 1.35e-41 . . . . 5745 1
. . PDB 1CYO . 'Bovine Cytochrome B(5)' . . . . . 89.42 93 100.00 100.00 1.03e-47 . . . . 5745 1
. . BMRB 6131 . 'Cytochrome b5 Mutant V45H' . . . . . 78.85 82 98.78 98.78 1.21e-40 . . . . 5745 1
. . BMRB 4810 . 'ferric cytochrome b5' . . . . . 78.85 82 100.00 100.00 1.35e-41 . . . . 5745 1
. . BMRB 4809 . 'ferrous cytochrome b5' . . . . . 78.85 82 98.78 100.00 5.17e-41 . . . . 5745 1
. . BMRB 4808 . 'ferrous cytochrome b5' . . . . . 78.85 82 98.78 100.00 5.17e-41 . . . . 5745 1
. . BMRB 4807 . 'ferric cytochrome b5' . . . . . 78.85 82 98.78 100.00 5.17e-41 . . . . 5745 1
. . BMRB 4806 . 'ferric cytochrome b5' . . . . . 78.85 82 100.00 100.00 1.35e-41 . . . . 5745 1
. . BMRB 4805 . 'ferric cytochrome b5' . . . . . 78.85 82 98.78 100.00 5.17e-41 . . . . 5745 1
. . BMRB 4804 . 'ferrous cytochrome b5' . . . . . 78.85 82 98.78 100.00 5.17e-41 . . . . 5745 1
. . BMRB 4803 . 'ferrous cytochrome b5' . . . . . 78.85 82 100.00 100.00 1.35e-41 . . . . 5745 1
. . BMRB 294 . 'cytochrome b5' . . . . . 78.85 82 100.00 100.00 1.35e-41 . . . . 5745 1
. . BMRB 1324 . 'cytochrome b5' . . . . . 78.85 82 100.00 100.00 1.35e-41 . . . . 5745 1
. . BMRB 1323 . 'cytochrome b5' . . . . . 78.85 82 100.00 100.00 1.35e-41 . . . . 5745 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'Cytochrome b5' common 5745 1
'Ala1-Ser104 variant' variant 5745 1
Cyt-b5 abbreviation 5745 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 . ALA . 5745 1
2 . GLU . 5745 1
3 . GLU . 5745 1
4 . SER . 5745 1
5 . SER . 5745 1
6 . LYS . 5745 1
7 . ALA . 5745 1
8 . VAL . 5745 1
9 . LYS . 5745 1
10 . TYR . 5745 1
11 . TYR . 5745 1
12 . THR . 5745 1
13 . LEU . 5745 1
14 . GLU . 5745 1
15 . GLU . 5745 1
16 . ILE . 5745 1
17 . GLN . 5745 1
18 . LYS . 5745 1
19 . HIS . 5745 1
20 . ASN . 5745 1
21 . ASN . 5745 1
22 . SER . 5745 1
23 . LYS . 5745 1
24 . SER . 5745 1
25 . THR . 5745 1
26 . TRP . 5745 1
27 . LEU . 5745 1
28 . ILE . 5745 1
29 . LEU . 5745 1
30 . HIS . 5745 1
31 . TYR . 5745 1
32 . LYS . 5745 1
33 . VAL . 5745 1
34 . TYR . 5745 1
35 . ASP . 5745 1
36 . LEU . 5745 1
37 . THR . 5745 1
38 . LYS . 5745 1
39 . PHE . 5745 1
40 . LEU . 5745 1
41 . GLU . 5745 1
42 . GLU . 5745 1
43 . HIS . 5745 1
44 . PRO . 5745 1
45 . GLY . 5745 1
46 . GLY . 5745 1
47 . GLU . 5745 1
48 . GLU . 5745 1
49 . VAL . 5745 1
50 . LEU . 5745 1
51 . ARG . 5745 1
52 . GLU . 5745 1
53 . GLN . 5745 1
54 . ALA . 5745 1
55 . GLY . 5745 1
56 . GLY . 5745 1
57 . ASP . 5745 1
58 . ALA . 5745 1
59 . THR . 5745 1
60 . GLU . 5745 1
61 . ASN . 5745 1
62 . PHE . 5745 1
63 . GLU . 5745 1
64 . ASP . 5745 1
65 . VAL . 5745 1
66 . GLY . 5745 1
67 . HIS . 5745 1
68 . SER . 5745 1
69 . THR . 5745 1
70 . ASP . 5745 1
71 . ALA . 5745 1
72 . ARG . 5745 1
73 . GLU . 5745 1
74 . LEU . 5745 1
75 . SER . 5745 1
76 . LYS . 5745 1
77 . THR . 5745 1
78 . PHE . 5745 1
79 . ILE . 5745 1
80 . ILE . 5745 1
81 . GLY . 5745 1
82 . GLU . 5745 1
83 . LEU . 5745 1
84 . HIS . 5745 1
85 . PRO . 5745 1
86 . ASP . 5745 1
87 . ASP . 5745 1
88 . ARG . 5745 1
89 . SER . 5745 1
90 . LYS . 5745 1
91 . ILE . 5745 1
92 . THR . 5745 1
93 . LYS . 5745 1
94 . PRO . 5745 1
95 . SER . 5745 1
96 . GLU . 5745 1
97 . SER . 5745 1
98 . ILE . 5745 1
99 . ILE . 5745 1
100 . THR . 5745 1
101 . THR . 5745 1
102 . ILE . 5745 1
103 . ASP . 5745 1
104 . SER . 5745 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
. ALA 1 1 5745 1
. GLU 2 2 5745 1
. GLU 3 3 5745 1
. SER 4 4 5745 1
. SER 5 5 5745 1
. LYS 6 6 5745 1
. ALA 7 7 5745 1
. VAL 8 8 5745 1
. LYS 9 9 5745 1
. TYR 10 10 5745 1
. TYR 11 11 5745 1
. THR 12 12 5745 1
. LEU 13 13 5745 1
. GLU 14 14 5745 1
. GLU 15 15 5745 1
. ILE 16 16 5745 1
. GLN 17 17 5745 1
. LYS 18 18 5745 1
. HIS 19 19 5745 1
. ASN 20 20 5745 1
. ASN 21 21 5745 1
. SER 22 22 5745 1
. LYS 23 23 5745 1
. SER 24 24 5745 1
. THR 25 25 5745 1
. TRP 26 26 5745 1
. LEU 27 27 5745 1
. ILE 28 28 5745 1
. LEU 29 29 5745 1
. HIS 30 30 5745 1
. TYR 31 31 5745 1
. LYS 32 32 5745 1
. VAL 33 33 5745 1
. TYR 34 34 5745 1
. ASP 35 35 5745 1
. LEU 36 36 5745 1
. THR 37 37 5745 1
. LYS 38 38 5745 1
. PHE 39 39 5745 1
. LEU 40 40 5745 1
. GLU 41 41 5745 1
. GLU 42 42 5745 1
. HIS 43 43 5745 1
. PRO 44 44 5745 1
. GLY 45 45 5745 1
. GLY 46 46 5745 1
. GLU 47 47 5745 1
. GLU 48 48 5745 1
. VAL 49 49 5745 1
. LEU 50 50 5745 1
. ARG 51 51 5745 1
. GLU 52 52 5745 1
. GLN 53 53 5745 1
. ALA 54 54 5745 1
. GLY 55 55 5745 1
. GLY 56 56 5745 1
. ASP 57 57 5745 1
. ALA 58 58 5745 1
. THR 59 59 5745 1
. GLU 60 60 5745 1
. ASN 61 61 5745 1
. PHE 62 62 5745 1
. GLU 63 63 5745 1
. ASP 64 64 5745 1
. VAL 65 65 5745 1
. GLY 66 66 5745 1
. HIS 67 67 5745 1
. SER 68 68 5745 1
. THR 69 69 5745 1
. ASP 70 70 5745 1
. ALA 71 71 5745 1
. ARG 72 72 5745 1
. GLU 73 73 5745 1
. LEU 74 74 5745 1
. SER 75 75 5745 1
. LYS 76 76 5745 1
. THR 77 77 5745 1
. PHE 78 78 5745 1
. ILE 79 79 5745 1
. ILE 80 80 5745 1
. GLY 81 81 5745 1
. GLU 82 82 5745 1
. LEU 83 83 5745 1
. HIS 84 84 5745 1
. PRO 85 85 5745 1
. ASP 86 86 5745 1
. ASP 87 87 5745 1
. ARG 88 88 5745 1
. SER 89 89 5745 1
. LYS 90 90 5745 1
. ILE 91 91 5745 1
. THR 92 92 5745 1
. LYS 93 93 5745 1
. PRO 94 94 5745 1
. SER 95 95 5745 1
. GLU 96 96 5745 1
. SER 97 97 5745 1
. ILE 98 98 5745 1
. ILE 99 99 5745 1
. THR 100 100 5745 1
. THR 101 101 5745 1
. ILE 102 102 5745 1
. ASP 103 103 5745 1
. SER 104 104 5745 1
stop_
save_
save_HEM
_Entity.Sf_category entity
_Entity.Sf_framecode HEM
_Entity.Entry_ID 5745
_Entity.ID 2
_Entity.BMRB_code .
_Entity.Name HEM
_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 HEM
_Entity.Nonpolymer_comp_label $chem_comp_HEM
_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 . HEM . 5745 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 5745
_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 $Cyt-b5 . 9913 organism . 'Bos taurus' cow . . Eukaryota Metazoa Bos taurus . . . liver . . . . . . . . . . . . . . . . . 5745 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 5745
_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 $Cyt-b5 . 'recombinant technology' 'Escherichia coli' E.coli . . Escherichia coli 'BL21 (DE3)' . . . . . . . . . . . . plasmid . . pET21d . . .
;
The expression system generally yielded large amounts of puriied protein in
a range 10-20mg/L
;
. . 5745 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_HEM
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_HEM
_Chem_comp.Entry_ID 5745
_Chem_comp.ID HEM
_Chem_comp.Provenance .
_Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code HEM
_Chem_comp.Ambiguous_flag yes
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2009-08-11
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces MHM
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code HEM
_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 HEME
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C34 H32 Fe N4 O4'
_Chem_comp.Formula_weight 616.487
_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 .
_Chem_comp.Model_coordinates_db_code 3IA3
_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 Fri Jun 10 14:10:54 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
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C SMILES ACDLabs 11.02 5745 HEM
InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- InChI InChI 1.02 5745 HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 5745 HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES_CANONICAL CACTVS 3.352 5745 HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES CACTVS 3.352 5745 HEM
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 5745 HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES 'OpenEye OEToolkits' 1.7.0 5745 HEM
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
'3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid' 'SYSTEMATIC NAME' ACDLabs 11.02 5745 HEM
'3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 5745 HEM
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
CHA . CHA . . C . . N 0 . . . . yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 5745 HEM
CHB . CHB . . C . . N 0 . . . . yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 5745 HEM
CHC . CHC . . C . . N 0 . . . . yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 5745 HEM
CHD . CHD . . C . . N 0 . . . . yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 5745 HEM
C1A . C1A . . C . . N 0 . . . . yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 5745 HEM
C2A . C2A . . C . . N 0 . . . . yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 5745 HEM
C3A . C3A . . C . . N 0 . . . . yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 5745 HEM
C4A . C4A . . C . . N 0 . . . . yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 5745 HEM
CMA . CMA . . C . . N 0 . . . . no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 5745 HEM
CAA . CAA . . C . . N 0 . . . . no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 5745 HEM
CBA . CBA . . C . . N 0 . . . . no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 5745 HEM
CGA . CGA . . C . . N 0 . . . . no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 5745 HEM
O1A . O1A . . O . . N 0 . . . . no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 5745 HEM
O2A . O2A . . O . . N 0 . . . . no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 5745 HEM
C1B . C1B . . C . . N 0 . . . . yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 5745 HEM
C2B . C2B . . C . . N 0 . . . . yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 5745 HEM
C3B . C3B . . C . . N 0 . . . . yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 5745 HEM
C4B . C4B . . C . . N 0 . . . . yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 5745 HEM
CMB . CMB . . C . . N 0 . . . . no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 5745 HEM
CAB . CAB . . C . . N 0 . . . . no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 5745 HEM
CBB . CBB . . C . . N 0 . . . . no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 5745 HEM
C1C . C1C . . C . . N 0 . . . . yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 5745 HEM
C2C . C2C . . C . . N 0 . . . . yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 5745 HEM
C3C . C3C . . C . . N 0 . . . . yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 5745 HEM
C4C . C4C . . C . . N 0 . . . . yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 5745 HEM
CMC . CMC . . C . . N 0 . . . . no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 5745 HEM
CAC . CAC . . C . . N 0 . . . . no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 5745 HEM
CBC . CBC . . C . . N 0 . . . . no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 5745 HEM
C1D . C1D . . C . . N 0 . . . . yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 5745 HEM
C2D . C2D . . C . . N 0 . . . . yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 5745 HEM
C3D . C3D . . C . . N 0 . . . . yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 5745 HEM
C4D . C4D . . C . . N 0 . . . . yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 5745 HEM
CMD . CMD . . C . . N 0 . . . . no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 5745 HEM
CAD . CAD . . C . . N 0 . . . . no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 5745 HEM
CBD . CBD . . C . . N 0 . . . . no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 5745 HEM
CGD . CGD . . C . . N 0 . . . . no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 5745 HEM
O1D . O1D . . O . . N 0 . . . . no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 5745 HEM
O2D . O2D . . O . . N 0 . . . . no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 5745 HEM
NA . NA . . N . . N 0 . . . . yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 5745 HEM
NB . NB . . N . . N 0 . . . . yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 5745 HEM
NC . NC . . N . . N 0 . . . . yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 5745 HEM
ND . ND . . N . . N 0 . . . . yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 5745 HEM
FE . FE . . FE . . S 0 . . . . no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 5745 HEM
HHB . HHB . . H . . N 0 . . . . no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 5745 HEM
HHC . HHC . . H . . N 0 . . . . no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 5745 HEM
HHD . HHD . . H . . N 0 . . . . no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 5745 HEM
HMA . HMA . . H . . N 0 . . . . no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 5745 HEM
HMAA . HMAA . . H . . N 0 . . . . no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 5745 HEM
HMAB . HMAB . . H . . N 0 . . . . no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 5745 HEM
HAA . HAA . . H . . N 0 . . . . no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 5745 HEM
HAAA . HAAA . . H . . N 0 . . . . no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 5745 HEM
HBA . HBA . . H . . N 0 . . . . no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 5745 HEM
HBAA . HBAA . . H . . N 0 . . . . no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 5745 HEM
HMB . HMB . . H . . N 0 . . . . no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 5745 HEM
HMBA . HMBA . . H . . N 0 . . . . no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 5745 HEM
HMBB . HMBB . . H . . N 0 . . . . no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 5745 HEM
HAB . HAB . . H . . N 0 . . . . no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 5745 HEM
HBB . HBB . . H . . N 0 . . . . no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 5745 HEM
HBBA . HBBA . . H . . N 0 . . . . no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 5745 HEM
HMC . HMC . . H . . N 0 . . . . no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 5745 HEM
HMCA . HMCA . . H . . N 0 . . . . no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 5745 HEM
HMCB . HMCB . . H . . N 0 . . . . no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 5745 HEM
HAC . HAC . . H . . N 0 . . . . no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 5745 HEM
HBC . HBC . . H . . N 0 . . . . no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 5745 HEM
HBCA . HBCA . . H . . N 0 . . . . no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 5745 HEM
HMD . HMD . . H . . N 0 . . . . no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 5745 HEM
HMDA . HMDA . . H . . N 0 . . . . no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 5745 HEM
HMDB . HMDB . . H . . N 0 . . . . no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 5745 HEM
HAD . HAD . . H . . N 0 . . . . no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 5745 HEM
HADA . HADA . . H . . N 0 . . . . no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 5745 HEM
HBD . HBD . . H . . N 0 . . . . no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 5745 HEM
HBDA . HBDA . . H . . N 0 . . . . no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 5745 HEM
H2A . H2A . . H . . N 0 . . . . no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 5745 HEM
H2D . H2D . . H . . N 0 . . . . no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 5745 HEM
HHA . HHA . . H . . N 0 . . . . no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 5745 HEM
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 CHA C1A yes N 1 . 5745 HEM
2 . DOUB CHA C4D yes N 2 . 5745 HEM
3 . SING CHA HHA no N 3 . 5745 HEM
4 . SING CHB C4A yes N 4 . 5745 HEM
5 . DOUB CHB C1B yes N 5 . 5745 HEM
6 . SING CHB HHB no N 6 . 5745 HEM
7 . SING CHC C4B yes N 7 . 5745 HEM
8 . DOUB CHC C1C yes N 8 . 5745 HEM
9 . SING CHC HHC no N 9 . 5745 HEM
10 . DOUB CHD C4C yes N 10 . 5745 HEM
11 . SING CHD C1D yes N 11 . 5745 HEM
12 . SING CHD HHD no N 12 . 5745 HEM
13 . DOUB C1A C2A yes N 13 . 5745 HEM
14 . SING C1A NA yes N 14 . 5745 HEM
15 . SING C2A C3A yes N 15 . 5745 HEM
16 . SING C2A CAA no N 16 . 5745 HEM
17 . DOUB C3A C4A yes N 17 . 5745 HEM
18 . SING C3A CMA no N 18 . 5745 HEM
19 . SING C4A NA yes N 19 . 5745 HEM
20 . SING CMA HMA no N 20 . 5745 HEM
21 . SING CMA HMAA no N 21 . 5745 HEM
22 . SING CMA HMAB no N 22 . 5745 HEM
23 . SING CAA CBA no N 23 . 5745 HEM
24 . SING CAA HAA no N 24 . 5745 HEM
25 . SING CAA HAAA no N 25 . 5745 HEM
26 . SING CBA CGA no N 26 . 5745 HEM
27 . SING CBA HBA no N 27 . 5745 HEM
28 . SING CBA HBAA no N 28 . 5745 HEM
29 . DOUB CGA O1A no N 29 . 5745 HEM
30 . SING CGA O2A no N 30 . 5745 HEM
31 . SING C1B C2B no N 31 . 5745 HEM
32 . SING C1B NB yes N 32 . 5745 HEM
33 . DOUB C2B C3B yes N 33 . 5745 HEM
34 . SING C2B CMB yes N 34 . 5745 HEM
35 . SING C3B C4B no N 35 . 5745 HEM
36 . SING C3B CAB yes N 36 . 5745 HEM
37 . DOUB C4B NB no N 37 . 5745 HEM
38 . SING CMB HMB yes N 38 . 5745 HEM
39 . SING CMB HMBA no N 39 . 5745 HEM
40 . SING CMB HMBB no N 40 . 5745 HEM
41 . DOUB CAB CBB no N 41 . 5745 HEM
42 . SING CAB HAB no N 42 . 5745 HEM
43 . SING CBB HBB no N 43 . 5745 HEM
44 . SING CBB HBBA no N 44 . 5745 HEM
45 . SING C1C C2C no N 45 . 5745 HEM
46 . SING C1C NC yes N 46 . 5745 HEM
47 . DOUB C2C C3C yes N 47 . 5745 HEM
48 . SING C2C CMC yes N 48 . 5745 HEM
49 . SING C3C C4C no N 49 . 5745 HEM
50 . SING C3C CAC yes N 50 . 5745 HEM
51 . SING C4C NC no N 51 . 5745 HEM
52 . SING CMC HMC yes N 52 . 5745 HEM
53 . SING CMC HMCA no N 53 . 5745 HEM
54 . SING CMC HMCB no N 54 . 5745 HEM
55 . DOUB CAC CBC no N 55 . 5745 HEM
56 . SING CAC HAC no N 56 . 5745 HEM
57 . SING CBC HBC no N 57 . 5745 HEM
58 . SING CBC HBCA no N 58 . 5745 HEM
59 . SING C1D C2D no N 59 . 5745 HEM
60 . DOUB C1D ND yes N 60 . 5745 HEM
61 . DOUB C2D C3D yes N 61 . 5745 HEM
62 . SING C2D CMD yes N 62 . 5745 HEM
63 . SING C3D C4D no N 63 . 5745 HEM
64 . SING C3D CAD yes N 64 . 5745 HEM
65 . SING C4D ND no N 65 . 5745 HEM
66 . SING CMD HMD yes N 66 . 5745 HEM
67 . SING CMD HMDA no N 67 . 5745 HEM
68 . SING CMD HMDB no N 68 . 5745 HEM
69 . SING CAD CBD no N 69 . 5745 HEM
70 . SING CAD HAD no N 70 . 5745 HEM
71 . SING CAD HADA no N 71 . 5745 HEM
72 . SING CBD CGD no N 72 . 5745 HEM
73 . SING CBD HBD no N 73 . 5745 HEM
74 . SING CBD HBDA no N 74 . 5745 HEM
75 . DOUB CGD O1D no N 75 . 5745 HEM
76 . SING CGD O2D no N 76 . 5745 HEM
77 . SING O2A H2A no N 77 . 5745 HEM
78 . SING O2D H2D no N 78 . 5745 HEM
79 . SING FE NA no N 79 . 5745 HEM
80 . SING FE NB no N 80 . 5745 HEM
81 . SING FE NC no N 81 . 5745 HEM
82 . SING FE ND no N 82 . 5745 HEM
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 5745
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 'Cytochrome b5' '[U-13C; U-15N]' . . 1 $Cyt-b5 . . . 1.0 2.0 mM . . . . 5745 1
2 Phosphate . . . . . . . 20 . . mM . . . . 5745 1
stop_
save_
#######################
# Sample conditions #
#######################
save_Experimental_Conditions
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode Experimental_Conditions
_Sample_condition_list.Entry_ID 5745
_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 0.2 n/a 5745 1
temperature 300 0.1 K 5745 1
'ionic strength' 0.08 0.005 M 5745 1
stop_
save_
############################
# Computer software used #
############################
save_XEASY
_Software.Sf_category software
_Software.Sf_framecode XEASY
_Software.Entry_ID 5745
_Software.ID 1
_Software.Name XEASY
_Software.Version 1.5
_Software.Details .
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'Resonance assignment' 5745 1
'NOE peak volume measurement' 5745 1
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 5745
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model Unity
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_NMR_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_2
_NMR_spectrometer.Entry_ID 5745
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model UnityPlus
_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 5745
_NMR_spectrometer.ID 3
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model Inova
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 5745
_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 . 600 . . . 5745 1
2 NMR_spectrometer_2 Varian UnityPlus . 500 . . . 5745 1
3 NMR_spectrometer_3 Varian Inova . 600 . . . 5745 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 5745
_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 '15H-1H HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_Conditions . . . . . . . . . . . . . . . . . . . . . 5745 1
2 '15H-1H TOCSY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_Conditions . . . . . . . . . . . . . . . . . . . . . 5745 1
3 '15H-1H NOESY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_Conditions . . . . . . . . . . . . . . . . . . . . . 5745 1
4 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_Conditions . . . . . . . . . . . . . . . . . . . . . 5745 1
5 CBCANH . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_Conditions . . . . . . . . . . . . . . . . . . . . . 5745 1
6 CBCA(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_Conditions . . . . . . . . . . . . . . . . . . . . . 5745 1
7 HCCH-TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_Conditions . . . . . . . . . . . . . . . . . . . . . 5745 1
8 (HB)CB(CGCD)HD/HE . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_Conditions . . . . . . . . . . . . . . . . . . . . . 5745 1
9 '13C-edited NOESY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_Conditions . . . . . . . . . . . . . . . . . . . . . 5745 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 5745
_NMR_spec_expt.ID 1
_NMR_spec_expt.Name '15H-1H 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 1
_NMR_spec_expt.Software_label $XEASY
_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 5745
_NMR_spec_expt.ID 2
_NMR_spec_expt.Name '15H-1H 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 1
_NMR_spec_expt.Software_label $XEASY
_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 5745
_NMR_spec_expt.ID 3
_NMR_spec_expt.Name '15H-1H 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 1
_NMR_spec_expt.Software_label $XEASY
_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 5745
_NMR_spec_expt.ID 4
_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 1
_NMR_spec_expt.Software_label $XEASY
_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 5745
_NMR_spec_expt.ID 5
_NMR_spec_expt.Name CBCANH
_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 1
_NMR_spec_expt.Software_label $XEASY
_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 5745
_NMR_spec_expt.ID 6
_NMR_spec_expt.Name CBCA(CO)NH
_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 1
_NMR_spec_expt.Software_label $XEASY
_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 5745
_NMR_spec_expt.ID 7
_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 1
_NMR_spec_expt.Software_label $XEASY
_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 5745
_NMR_spec_expt.ID 8
_NMR_spec_expt.Name (HB)CB(CGCD)HD/HE
_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 1
_NMR_spec_expt.Software_label $XEASY
_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 5745
_NMR_spec_expt.ID 9
_NMR_spec_expt.Name '13C-edited 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 1
_NMR_spec_expt.Software_label $XEASY
_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 5745
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Indirect_shift_ratio_cit_ID
_Chem_shift_ref.Indirect_shift_ratio_cit_label
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Correction_val_cit_ID
_Chem_shift_ref.Correction_val_cit_label
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5745 1
N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5745 1
C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5745 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_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode set_1
_Assigned_chem_shift_list.Entry_ID 5745
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $Experimental_Conditions
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
. . 1 $sample_1 . 5745 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 8 8 VAL N N 15 127.6 0.02 . 1 . . . . . . . . 5745 1
2 . 1 1 8 8 VAL H H 1 7.98 0.005 . 1 . . . . . . . . 5745 1
3 . 1 1 8 8 VAL CA C 13 61.4 0.02 . 1 . . . . . . . . 5745 1
4 . 1 1 8 8 VAL HA H 1 3.70 0.005 . 1 . . . . . . . . 5745 1
5 . 1 1 8 8 VAL CB C 13 32.9 0.02 . 1 . . . . . . . . 5745 1
6 . 1 1 8 8 VAL HB H 1 1.53 0.005 . 1 . . . . . . . . 5745 1
7 . 1 1 8 8 VAL HG11 H 1 0.59 0.005 . 2 . . . . . . . . 5745 1
8 . 1 1 8 8 VAL HG12 H 1 0.59 0.005 . 2 . . . . . . . . 5745 1
9 . 1 1 8 8 VAL HG13 H 1 0.59 0.005 . 2 . . . . . . . . 5745 1
10 . 1 1 8 8 VAL HG21 H 1 0.26 0.005 . 2 . . . . . . . . 5745 1
11 . 1 1 8 8 VAL HG22 H 1 0.26 0.005 . 2 . . . . . . . . 5745 1
12 . 1 1 8 8 VAL HG23 H 1 0.26 0.005 . 2 . . . . . . . . 5745 1
13 . 1 1 8 8 VAL CG1 C 13 20.8 0.02 . 1 . . . . . . . . 5745 1
14 . 1 1 8 8 VAL CG2 C 13 20.4 0.02 . 1 . . . . . . . . 5745 1
15 . 1 1 9 9 LYS N N 15 127.2 0.02 . 1 . . . . . . . . 5745 1
16 . 1 1 9 9 LYS H H 1 8.03 0.005 . 1 . . . . . . . . 5745 1
17 . 1 1 9 9 LYS CA C 13 54.1 0.02 . 1 . . . . . . . . 5745 1
18 . 1 1 9 9 LYS HA H 1 4.61 0.005 . 1 . . . . . . . . 5745 1
19 . 1 1 9 9 LYS CB C 13 32.6 0.02 . 1 . . . . . . . . 5745 1
20 . 1 1 9 9 LYS HB2 H 1 1.80 0.005 . 1 . . . . . . . . 5745 1
21 . 1 1 9 9 LYS HB3 H 1 1.80 0.005 . 1 . . . . . . . . 5745 1
22 . 1 1 9 9 LYS CG C 13 28.9 0.02 . 1 . . . . . . . . 5745 1
23 . 1 1 9 9 LYS HG2 H 1 1.47 0.005 . 1 . . . . . . . . 5745 1
24 . 1 1 9 9 LYS HG3 H 1 1.47 0.005 . 1 . . . . . . . . 5745 1
25 . 1 1 9 9 LYS HD2 H 1 1.68 0.005 . 1 . . . . . . . . 5745 1
26 . 1 1 9 9 LYS HD3 H 1 1.68 0.005 . 1 . . . . . . . . 5745 1
27 . 1 1 9 9 LYS HE2 H 1 2.98 0.005 . 1 . . . . . . . . 5745 1
28 . 1 1 9 9 LYS HE3 H 1 2.98 0.005 . 1 . . . . . . . . 5745 1
29 . 1 1 9 9 LYS C C 13 174.1 0.02 . 1 . . . . . . . . 5745 1
30 . 1 1 10 10 TYR N N 15 122.7 0.02 . 1 . . . . . . . . 5745 1
31 . 1 1 10 10 TYR H H 1 8.07 0.005 . 1 . . . . . . . . 5745 1
32 . 1 1 10 10 TYR CA C 13 54.8 0.02 . 1 . . . . . . . . 5745 1
33 . 1 1 10 10 TYR HA H 1 5.63 0.005 . 1 . . . . . . . . 5745 1
34 . 1 1 10 10 TYR CB C 13 34.7 0.02 . 1 . . . . . . . . 5745 1
35 . 1 1 10 10 TYR HB2 H 1 2.78 0.005 . 2 . . . . . . . . 5745 1
36 . 1 1 10 10 TYR HB3 H 1 2.56 0.005 . 2 . . . . . . . . 5745 1
37 . 1 1 10 10 TYR HD1 H 1 6.86 0.005 . 1 . . . . . . . . 5745 1
38 . 1 1 10 10 TYR HD2 H 1 6.86 0.005 . 1 . . . . . . . . 5745 1
39 . 1 1 10 10 TYR C C 13 176.1 0.02 . 1 . . . . . . . . 5745 1
40 . 1 1 11 11 TYR N N 15 118.8 0.02 . 1 . . . . . . . . 5745 1
41 . 1 1 11 11 TYR H H 1 8.58 0.005 . 1 . . . . . . . . 5745 1
42 . 1 1 11 11 TYR CA C 13 56.3 0.02 . 1 . . . . . . . . 5745 1
43 . 1 1 11 11 TYR HA H 1 5.07 0.005 . 1 . . . . . . . . 5745 1
44 . 1 1 11 11 TYR CB C 13 42.5 0.02 . 1 . . . . . . . . 5745 1
45 . 1 1 11 11 TYR HB2 H 1 3.09 0.005 . 2 . . . . . . . . 5745 1
46 . 1 1 11 11 TYR HB3 H 1 2.34 0.005 . 2 . . . . . . . . 5745 1
47 . 1 1 11 11 TYR HD1 H 1 6.87 0.005 . 1 . . . . . . . . 5745 1
48 . 1 1 11 11 TYR HD2 H 1 6.87 0.005 . 1 . . . . . . . . 5745 1
49 . 1 1 11 11 TYR C C 13 176.0 0.02 . 1 . . . . . . . . 5745 1
50 . 1 1 12 12 THR N N 15 116.0 0.02 . 1 . . . . . . . . 5745 1
51 . 1 1 12 12 THR H H 1 9.16 0.005 . 1 . . . . . . . . 5745 1
52 . 1 1 12 12 THR CA C 13 60.2 0.02 . 1 . . . . . . . . 5745 1
53 . 1 1 12 12 THR HA H 1 4.48 0.005 . 1 . . . . . . . . 5745 1
54 . 1 1 12 12 THR CB C 13 70.0 0.02 . 1 . . . . . . . . 5745 1
55 . 1 1 12 12 THR HB H 1 4.77 0.005 . 1 . . . . . . . . 5745 1
56 . 1 1 12 12 THR HG21 H 1 1.14 0.005 . 1 . . . . . . . . 5745 1
57 . 1 1 12 12 THR HG22 H 1 1.14 0.005 . 1 . . . . . . . . 5745 1
58 . 1 1 12 12 THR HG23 H 1 1.14 0.005 . 1 . . . . . . . . 5745 1
59 . 1 1 12 12 THR CG2 C 13 21.8 0.02 . 1 . . . . . . . . 5745 1
60 . 1 1 12 12 THR C C 13 175.4 0.02 . 1 . . . . . . . . 5745 1
61 . 1 1 13 13 LEU N N 15 124.6 0.02 . 1 . . . . . . . . 5745 1
62 . 1 1 13 13 LEU H H 1 9.69 0.005 . 1 . . . . . . . . 5745 1
63 . 1 1 13 13 LEU CA C 13 58.2 0.02 . 1 . . . . . . . . 5745 1
64 . 1 1 13 13 LEU HA H 1 3.90 0.005 . 1 . . . . . . . . 5745 1
65 . 1 1 13 13 LEU CB C 13 41.7 0.02 . 1 . . . . . . . . 5745 1
66 . 1 1 13 13 LEU HB2 H 1 1.65 0.005 . 2 . . . . . . . . 5745 1
67 . 1 1 13 13 LEU HB3 H 1 1.38 0.005 . 2 . . . . . . . . 5745 1
68 . 1 1 13 13 LEU CG C 13 26.7 0.02 . 1 . . . . . . . . 5745 1
69 . 1 1 13 13 LEU HG H 1 1.59 0.005 . 1 . . . . . . . . 5745 1
70 . 1 1 13 13 LEU HD11 H 1 0.85 0.005 . 2 . . . . . . . . 5745 1
71 . 1 1 13 13 LEU HD12 H 1 0.85 0.005 . 2 . . . . . . . . 5745 1
72 . 1 1 13 13 LEU HD13 H 1 0.85 0.005 . 2 . . . . . . . . 5745 1
73 . 1 1 13 13 LEU HD21 H 1 0.81 0.005 . 2 . . . . . . . . 5745 1
74 . 1 1 13 13 LEU HD22 H 1 0.81 0.005 . 2 . . . . . . . . 5745 1
75 . 1 1 13 13 LEU HD23 H 1 0.81 0.005 . 2 . . . . . . . . 5745 1
76 . 1 1 13 13 LEU CD1 C 13 23.8 0.02 . 1 . . . . . . . . 5745 1
77 . 1 1 13 13 LEU CD2 C 13 25.2 0.02 . 1 . . . . . . . . 5745 1
78 . 1 1 13 13 LEU C C 13 178.4 0.02 . 1 . . . . . . . . 5745 1
79 . 1 1 14 14 GLU N N 15 117.4 0.02 . 1 . . . . . . . . 5745 1
80 . 1 1 14 14 GLU H H 1 8.35 0.005 . 1 . . . . . . . . 5745 1
81 . 1 1 14 14 GLU CA C 13 57.9 0.02 . 1 . . . . . . . . 5745 1
82 . 1 1 14 14 GLU HA H 1 3.85 0.005 . 1 . . . . . . . . 5745 1
83 . 1 1 14 14 GLU CB C 13 29.9 0.02 . 1 . . . . . . . . 5745 1
84 . 1 1 14 14 GLU HB2 H 1 2.52 0.005 . 2 . . . . . . . . 5745 1
85 . 1 1 14 14 GLU HB3 H 1 2.37 0.005 . 2 . . . . . . . . 5745 1
86 . 1 1 14 14 GLU CG C 13 36.7 0.02 . 1 . . . . . . . . 5745 1
87 . 1 1 14 14 GLU HG2 H 1 2.65 0.005 . 1 . . . . . . . . 5745 1
88 . 1 1 14 14 GLU HG3 H 1 2.65 0.005 . 1 . . . . . . . . 5745 1
89 . 1 1 14 14 GLU C C 13 178.2 0.02 . 1 . . . . . . . . 5745 1
90 . 1 1 15 15 GLU N N 15 119.0 0.02 . 1 . . . . . . . . 5745 1
91 . 1 1 15 15 GLU H H 1 7.57 0.005 . 1 . . . . . . . . 5745 1
92 . 1 1 15 15 GLU CA C 13 58.7 0.02 . 1 . . . . . . . . 5745 1
93 . 1 1 15 15 GLU HA H 1 4.04 0.005 . 1 . . . . . . . . 5745 1
94 . 1 1 15 15 GLU CB C 13 29.7 0.02 . 1 . . . . . . . . 5745 1
95 . 1 1 15 15 GLU HB2 H 1 2.38 0.005 . 2 . . . . . . . . 5745 1
96 . 1 1 15 15 GLU HB3 H 1 2.24 0.005 . 2 . . . . . . . . 5745 1
97 . 1 1 15 15 GLU HG2 H 1 2.65 0.005 . 2 . . . . . . . . 5745 1
98 . 1 1 15 15 GLU HG3 H 1 2.49 0.005 . 2 . . . . . . . . 5745 1
99 . 1 1 16 16 ILE N N 15 121.8 0.02 . 1 . . . . . . . . 5745 1
100 . 1 1 16 16 ILE H H 1 8.34 0.005 . 1 . . . . . . . . 5745 1
101 . 1 1 16 16 ILE CA C 13 65.3 0.02 . 1 . . . . . . . . 5745 1
102 . 1 1 16 16 ILE HA H 1 3.53 0.005 . 1 . . . . . . . . 5745 1
103 . 1 1 16 16 ILE CB C 13 39.1 0.02 . 1 . . . . . . . . 5745 1
104 . 1 1 16 16 ILE HB H 1 1.77 0.005 . 1 . . . . . . . . 5745 1
105 . 1 1 16 16 ILE CG1 C 13 29.0 0.02 . 1 . . . . . . . . 5745 1
106 . 1 1 16 16 ILE HG12 H 1 1.99 0.005 . 2 . . . . . . . . 5745 1
107 . 1 1 16 16 ILE HG13 H 1 0.87 0.005 . 2 . . . . . . . . 5745 1
108 . 1 1 16 16 ILE HD11 H 1 0.66 0.005 . 1 . . . . . . . . 5745 1
109 . 1 1 16 16 ILE HD12 H 1 0.66 0.005 . 1 . . . . . . . . 5745 1
110 . 1 1 16 16 ILE HD13 H 1 0.66 0.005 . 1 . . . . . . . . 5745 1
111 . 1 1 16 16 ILE CD1 C 13 15.6 0.02 . 1 . . . . . . . . 5745 1
112 . 1 1 16 16 ILE C C 13 177.7 0.02 . 1 . . . . . . . . 5745 1
113 . 1 1 17 17 GLN N N 15 116.0 0.02 . 1 . . . . . . . . 5745 1
114 . 1 1 17 17 GLN H H 1 8.10 0.005 . 1 . . . . . . . . 5745 1
115 . 1 1 17 17 GLN CA C 13 57.5 0.02 . 1 . . . . . . . . 5745 1
116 . 1 1 17 17 GLN HA H 1 4.25 0.005 . 1 . . . . . . . . 5745 1
117 . 1 1 17 17 GLN CB C 13 28.5 0.02 . 1 . . . . . . . . 5745 1
118 . 1 1 17 17 GLN HB2 H 1 2.05 0.005 . 2 . . . . . . . . 5745 1
119 . 1 1 17 17 GLN HB3 H 1 1.87 0.005 . 2 . . . . . . . . 5745 1
120 . 1 1 17 17 GLN CG C 13 34.2 0.02 . 1 . . . . . . . . 5745 1
121 . 1 1 17 17 GLN HG2 H 1 2.48 0.005 . 1 . . . . . . . . 5745 1
122 . 1 1 17 17 GLN HG3 H 1 2.48 0.005 . 1 . . . . . . . . 5745 1
123 . 1 1 17 17 GLN C C 13 177.0 0.02 . 1 . . . . . . . . 5745 1
124 . 1 1 18 18 LYS N N 15 115.3 0.02 . 1 . . . . . . . . 5745 1
125 . 1 1 18 18 LYS H H 1 7.08 0.005 . 1 . . . . . . . . 5745 1
126 . 1 1 18 18 LYS CA C 13 56.6 0.02 . 1 . . . . . . . . 5745 1
127 . 1 1 18 18 LYS HA H 1 3.91 0.005 . 1 . . . . . . . . 5745 1
128 . 1 1 18 18 LYS CB C 13 32.0 0.02 . 1 . . . . . . . . 5745 1
129 . 1 1 18 18 LYS HB2 H 1 1.50 0.005 . 2 . . . . . . . . 5745 1
130 . 1 1 18 18 LYS HB3 H 1 1.35 0.005 . 2 . . . . . . . . 5745 1
131 . 1 1 18 18 LYS CG C 13 24.7 0.02 . 1 . . . . . . . . 5745 1
132 . 1 1 18 18 LYS HG2 H 1 1.50 0.005 . 2 . . . . . . . . 5745 1
133 . 1 1 18 18 LYS HG3 H 1 1.26 0.005 . 2 . . . . . . . . 5745 1
134 . 1 1 18 18 LYS CD C 13 28.9 0.02 . 1 . . . . . . . . 5745 1
135 . 1 1 18 18 LYS HD2 H 1 1.51 0.005 . 1 . . . . . . . . 5745 1
136 . 1 1 18 18 LYS HD3 H 1 1.51 0.005 . 1 . . . . . . . . 5745 1
137 . 1 1 18 18 LYS CE C 13 41.9 0.02 . 1 . . . . . . . . 5745 1
138 . 1 1 18 18 LYS HE2 H 1 2.82 0.005 . 1 . . . . . . . . 5745 1
139 . 1 1 18 18 LYS HE3 H 1 2.82 0.005 . 1 . . . . . . . . 5745 1
140 . 1 1 18 18 LYS C C 13 177.7 0.02 . 1 . . . . . . . . 5745 1
141 . 1 1 19 19 HIS N N 15 122.3 0.02 . 1 . . . . . . . . 5745 1
142 . 1 1 19 19 HIS H H 1 7.68 0.005 . 1 . . . . . . . . 5745 1
143 . 1 1 19 19 HIS CA C 13 53.2 0.02 . 1 . . . . . . . . 5745 1
144 . 1 1 19 19 HIS HA H 1 4.24 0.005 . 1 . . . . . . . . 5745 1
145 . 1 1 19 19 HIS CB C 13 25.2 0.02 . 1 . . . . . . . . 5745 1
146 . 1 1 19 19 HIS HB2 H 1 2.29 0.005 . 2 . . . . . . . . 5745 1
147 . 1 1 19 19 HIS HB3 H 1 1.90 0.005 . 2 . . . . . . . . 5745 1
148 . 1 1 19 19 HIS HD1 H 1 6.89 0.005 . 1 . . . . . . . . 5745 1
149 . 1 1 19 19 HIS C C 13 175.1 0.02 . 1 . . . . . . . . 5745 1
150 . 1 1 20 20 ASN N N 15 118.3 0.02 . 1 . . . . . . . . 5745 1
151 . 1 1 20 20 ASN H H 1 7.24 0.005 . 1 . . . . . . . . 5745 1
152 . 1 1 20 20 ASN CA C 13 51.0 0.02 . 1 . . . . . . . . 5745 1
153 . 1 1 20 20 ASN HA H 1 4.69 0.005 . 1 . . . . . . . . 5745 1
154 . 1 1 20 20 ASN CB C 13 38.3 0.02 . 1 . . . . . . . . 5745 1
155 . 1 1 20 20 ASN HB2 H 1 2.85 0.005 . 2 . . . . . . . . 5745 1
156 . 1 1 20 20 ASN HB3 H 1 2.20 0.005 . 2 . . . . . . . . 5745 1
157 . 1 1 20 20 ASN C C 13 172.9 0.02 . 1 . . . . . . . . 5745 1
158 . 1 1 21 21 ASN N N 15 117.2 0.02 . 1 . . . . . . . . 5745 1
159 . 1 1 21 21 ASN H H 1 8.01 0.005 . 1 . . . . . . . . 5745 1
160 . 1 1 21 21 ASN CA C 13 51.9 0.02 . 1 . . . . . . . . 5745 1
161 . 1 1 21 21 ASN HA H 1 4.98 0.005 . 1 . . . . . . . . 5745 1
162 . 1 1 21 21 ASN CB C 13 40.5 0.02 . 1 . . . . . . . . 5745 1
163 . 1 1 21 21 ASN HB2 H 1 3.12 0.005 . 2 . . . . . . . . 5745 1
164 . 1 1 21 21 ASN HB3 H 1 2.71 0.005 . 2 . . . . . . . . 5745 1
165 . 1 1 23 23 LYS N N 15 125.6 0.02 . 1 . . . . . . . . 5745 1
166 . 1 1 23 23 LYS H H 1 8.89 0.005 . 1 . . . . . . . . 5745 1
167 . 1 1 23 23 LYS CA C 13 56.5 0.02 . 1 . . . . . . . . 5745 1
168 . 1 1 23 23 LYS CB C 13 32.0 0.02 . 1 . . . . . . . . 5745 1
169 . 1 1 23 23 LYS C C 13 177.3 0.02 . 1 . . . . . . . . 5745 1
170 . 1 1 24 24 SER N N 15 113.9 0.02 . 1 . . . . . . . . 5745 1
171 . 1 1 24 24 SER H H 1 7.23 0.005 . 1 . . . . . . . . 5745 1
172 . 1 1 24 24 SER CA C 13 57.6 0.02 . 1 . . . . . . . . 5745 1
173 . 1 1 24 24 SER HA H 1 4.87 0.005 . 1 . . . . . . . . 5745 1
174 . 1 1 24 24 SER CB C 13 62.1 0.02 . 1 . . . . . . . . 5745 1
175 . 1 1 24 24 SER HB2 H 1 3.82 0.005 . 2 . . . . . . . . 5745 1
176 . 1 1 24 24 SER HB3 H 1 3.52 0.005 . 2 . . . . . . . . 5745 1
177 . 1 1 24 24 SER C C 13 173.0 0.02 . 1 . . . . . . . . 5745 1
178 . 1 1 25 25 THR N N 15 119.7 0.02 . 1 . . . . . . . . 5745 1
179 . 1 1 25 25 THR H H 1 7.88 0.005 . 1 . . . . . . . . 5745 1
180 . 1 1 25 25 THR CA C 13 62.9 0.02 . 1 . . . . . . . . 5745 1
181 . 1 1 25 25 THR CB C 13 71.3 0.02 . 1 . . . . . . . . 5745 1
182 . 1 1 25 25 THR HB H 1 4.25 0.005 . 1 . . . . . . . . 5745 1
183 . 1 1 25 25 THR HG21 H 1 1.17 0.005 . 1 . . . . . . . . 5745 1
184 . 1 1 25 25 THR HG22 H 1 1.17 0.005 . 1 . . . . . . . . 5745 1
185 . 1 1 25 25 THR HG23 H 1 1.17 0.005 . 1 . . . . . . . . 5745 1
186 . 1 1 25 25 THR C C 13 172.6 0.02 . 1 . . . . . . . . 5745 1
187 . 1 1 26 26 TRP N N 15 126.9 0.02 . 1 . . . . . . . . 5745 1
188 . 1 1 26 26 TRP H H 1 8.76 0.005 . 1 . . . . . . . . 5745 1
189 . 1 1 26 26 TRP CA C 13 52.0 0.02 . 1 . . . . . . . . 5745 1
190 . 1 1 26 26 TRP HA H 1 6.12 0.005 . 1 . . . . . . . . 5745 1
191 . 1 1 26 26 TRP CB C 13 33.0 0.02 . 1 . . . . . . . . 5745 1
192 . 1 1 26 26 TRP HB2 H 1 2.93 0.005 . 2 . . . . . . . . 5745 1
193 . 1 1 26 26 TRP HB3 H 1 2.65 0.005 . 2 . . . . . . . . 5745 1
194 . 1 1 26 26 TRP C C 13 175.6 0.02 . 1 . . . . . . . . 5745 1
195 . 1 1 27 27 LEU N N 15 116.7 0.02 . 1 . . . . . . . . 5745 1
196 . 1 1 27 27 LEU H H 1 8.39 0.005 . 1 . . . . . . . . 5745 1
197 . 1 1 27 27 LEU CA C 13 54.1 0.02 . 1 . . . . . . . . 5745 1
198 . 1 1 27 27 LEU HA H 1 4.38 0.005 . 1 . . . . . . . . 5745 1
199 . 1 1 27 27 LEU CB C 13 44.7 0.02 . 1 . . . . . . . . 5745 1
200 . 1 1 27 27 LEU HB2 H 1 1.13 0.005 . 2 . . . . . . . . 5745 1
201 . 1 1 27 27 LEU HB3 H 1 0.69 0.005 . 2 . . . . . . . . 5745 1
202 . 1 1 27 27 LEU CG C 13 22.8 0.02 . 1 . . . . . . . . 5745 1
203 . 1 1 27 27 LEU HG H 1 -0.62 0.005 . 1 . . . . . . . . 5745 1
204 . 1 1 27 27 LEU HD11 H 1 -0.78 0.005 . 2 . . . . . . . . 5745 1
205 . 1 1 27 27 LEU HD12 H 1 -0.78 0.005 . 2 . . . . . . . . 5745 1
206 . 1 1 27 27 LEU HD13 H 1 -0.78 0.005 . 2 . . . . . . . . 5745 1
207 . 1 1 27 27 LEU HD21 H 1 0.66 0.005 . 2 . . . . . . . . 5745 1
208 . 1 1 27 27 LEU HD22 H 1 0.66 0.005 . 2 . . . . . . . . 5745 1
209 . 1 1 27 27 LEU HD23 H 1 0.66 0.005 . 2 . . . . . . . . 5745 1
210 . 1 1 27 27 LEU CD1 C 13 26.2 0.02 . 1 . . . . . . . . 5745 1
211 . 1 1 27 27 LEU CD2 C 13 26.2 0.02 . 1 . . . . . . . . 5745 1
212 . 1 1 27 27 LEU C C 13 174.0 0.02 . 1 . . . . . . . . 5745 1
213 . 1 1 28 28 ILE N N 15 120.9 0.02 . 1 . . . . . . . . 5745 1
214 . 1 1 28 28 ILE H H 1 7.84 0.005 . 1 . . . . . . . . 5745 1
215 . 1 1 28 28 ILE CA C 13 59.0 0.02 . 1 . . . . . . . . 5745 1
216 . 1 1 28 28 ILE HA H 1 4.95 0.005 . 1 . . . . . . . . 5745 1
217 . 1 1 28 28 ILE CB C 13 40.1 0.02 . 1 . . . . . . . . 5745 1
218 . 1 1 28 28 ILE HB H 1 1.28 0.005 . 1 . . . . . . . . 5745 1
219 . 1 1 28 28 ILE HG21 H 1 0.56 0.005 . 1 . . . . . . . . 5745 1
220 . 1 1 28 28 ILE HG22 H 1 0.56 0.005 . 1 . . . . . . . . 5745 1
221 . 1 1 28 28 ILE HG23 H 1 0.56 0.005 . 1 . . . . . . . . 5745 1
222 . 1 1 28 28 ILE CG2 C 13 17.7 0.02 . 1 . . . . . . . . 5745 1
223 . 1 1 28 28 ILE CG1 C 13 27.4 0.02 . 1 . . . . . . . . 5745 1
224 . 1 1 28 28 ILE HG12 H 1 1.16 0.005 . 2 . . . . . . . . 5745 1
225 . 1 1 28 28 ILE HG13 H 1 0.44 0.005 . 2 . . . . . . . . 5745 1
226 . 1 1 28 28 ILE HD11 H 1 0.66 0.005 . 1 . . . . . . . . 5745 1
227 . 1 1 28 28 ILE HD12 H 1 0.66 0.005 . 1 . . . . . . . . 5745 1
228 . 1 1 28 28 ILE HD13 H 1 0.66 0.005 . 1 . . . . . . . . 5745 1
229 . 1 1 28 28 ILE CD1 C 13 15.2 0.02 . 1 . . . . . . . . 5745 1
230 . 1 1 28 28 ILE C C 13 174.6 0.02 . 1 . . . . . . . . 5745 1
231 . 1 1 29 29 LEU N N 15 123.2 0.02 . 1 . . . . . . . . 5745 1
232 . 1 1 29 29 LEU H H 1 8.30 0.005 . 1 . . . . . . . . 5745 1
233 . 1 1 29 29 LEU CA C 13 52.9 0.02 . 1 . . . . . . . . 5745 1
234 . 1 1 29 29 LEU HA H 1 4.23 0.005 . 1 . . . . . . . . 5745 1
235 . 1 1 29 29 LEU CB C 13 42.9 0.02 . 1 . . . . . . . . 5745 1
236 . 1 1 29 29 LEU HB2 H 1 1.00 0.005 . 2 . . . . . . . . 5745 1
237 . 1 1 29 29 LEU HB3 H 1 0.16 0.005 . 2 . . . . . . . . 5745 1
238 . 1 1 29 29 LEU CG C 13 22.5 0.02 . 1 . . . . . . . . 5745 1
239 . 1 1 29 29 LEU HG H 1 -2.08 0.005 . 1 . . . . . . . . 5745 1
240 . 1 1 29 29 LEU HD11 H 1 -0.13 0.005 . 2 . . . . . . . . 5745 1
241 . 1 1 29 29 LEU HD12 H 1 -0.13 0.005 . 2 . . . . . . . . 5745 1
242 . 1 1 29 29 LEU HD13 H 1 -0.13 0.005 . 2 . . . . . . . . 5745 1
243 . 1 1 29 29 LEU HD21 H 1 -0.84 0.005 . 2 . . . . . . . . 5745 1
244 . 1 1 29 29 LEU HD22 H 1 -0.84 0.005 . 2 . . . . . . . . 5745 1
245 . 1 1 29 29 LEU HD23 H 1 -0.84 0.005 . 2 . . . . . . . . 5745 1
246 . 1 1 29 29 LEU CD1 C 13 24.6 0.02 . 1 . . . . . . . . 5745 1
247 . 1 1 29 29 LEU CD2 C 13 24.7 0.02 . 1 . . . . . . . . 5745 1
248 . 1 1 30 30 HIS N N 15 125.9 0.02 . 1 . . . . . . . . 5745 1
249 . 1 1 30 30 HIS H H 1 9.09 0.005 . 1 . . . . . . . . 5745 1
250 . 1 1 30 30 HIS CA C 13 57.0 0.02 . 1 . . . . . . . . 5745 1
251 . 1 1 30 30 HIS HA H 1 3.67 0.005 . 1 . . . . . . . . 5745 1
252 . 1 1 30 30 HIS CB C 13 27.9 0.02 . 1 . . . . . . . . 5745 1
253 . 1 1 30 30 HIS HB2 H 1 3.06 0.005 . 1 . . . . . . . . 5745 1
254 . 1 1 30 30 HIS HB3 H 1 3.06 0.005 . 1 . . . . . . . . 5745 1
255 . 1 1 30 30 HIS HD1 H 1 7.00 0.005 . 1 . . . . . . . . 5745 1
256 . 1 1 30 30 HIS C C 13 174.9 0.02 . 1 . . . . . . . . 5745 1
257 . 1 1 31 31 TYR N N 15 107.7 0.02 . 1 . . . . . . . . 5745 1
258 . 1 1 31 31 TYR H H 1 8.43 0.005 . 1 . . . . . . . . 5745 1
259 . 1 1 31 31 TYR CA C 13 59.8 0.02 . 1 . . . . . . . . 5745 1
260 . 1 1 31 31 TYR HA H 1 3.64 0.005 . 1 . . . . . . . . 5745 1
261 . 1 1 31 31 TYR CB C 13 36.0 0.02 . 1 . . . . . . . . 5745 1
262 . 1 1 31 31 TYR HB2 H 1 3.47 0.005 . 2 . . . . . . . . 5745 1
263 . 1 1 31 31 TYR HB3 H 1 3.17 0.005 . 2 . . . . . . . . 5745 1
264 . 1 1 31 31 TYR HD1 H 1 7.03 0.005 . 1 . . . . . . . . 5745 1
265 . 1 1 31 31 TYR HD2 H 1 7.03 0.005 . 1 . . . . . . . . 5745 1
266 . 1 1 31 31 TYR C C 13 173.4 0.02 . 1 . . . . . . . . 5745 1
267 . 1 1 32 32 LYS N N 15 122.5 0.02 . 1 . . . . . . . . 5745 1
268 . 1 1 32 32 LYS H H 1 8.23 0.005 . 1 . . . . . . . . 5745 1
269 . 1 1 32 32 LYS CA C 13 55.5 0.02 . 1 . . . . . . . . 5745 1
270 . 1 1 32 32 LYS HA H 1 3.63 0.005 . 1 . . . . . . . . 5745 1
271 . 1 1 32 32 LYS CB C 13 33.8 0.02 . 1 . . . . . . . . 5745 1
272 . 1 1 32 32 LYS HB2 H 1 1.60 0.005 . 1 . . . . . . . . 5745 1
273 . 1 1 32 32 LYS HB3 H 1 1.60 0.005 . 1 . . . . . . . . 5745 1
274 . 1 1 32 32 LYS CG C 13 23.9 0.02 . 1 . . . . . . . . 5745 1
275 . 1 1 32 32 LYS HG2 H 1 1.36 0.005 . 1 . . . . . . . . 5745 1
276 . 1 1 32 32 LYS HG3 H 1 1.36 0.005 . 1 . . . . . . . . 5745 1
277 . 1 1 32 32 LYS CD C 13 28.6 0.02 . 1 . . . . . . . . 5745 1
278 . 1 1 32 32 LYS HD2 H 1 1.54 0.005 . 1 . . . . . . . . 5745 1
279 . 1 1 32 32 LYS HD3 H 1 1.54 0.005 . 1 . . . . . . . . 5745 1
280 . 1 1 32 32 LYS HE2 H 1 3.04 0.005 . 1 . . . . . . . . 5745 1
281 . 1 1 32 32 LYS HE3 H 1 3.04 0.005 . 1 . . . . . . . . 5745 1
282 . 1 1 32 32 LYS C C 13 173.4 0.02 . 1 . . . . . . . . 5745 1
283 . 1 1 33 33 VAL N N 15 121.6 0.02 . 1 . . . . . . . . 5745 1
284 . 1 1 33 33 VAL H H 1 8.26 0.005 . 1 . . . . . . . . 5745 1
285 . 1 1 33 33 VAL CA C 13 61.4 0.02 . 1 . . . . . . . . 5745 1
286 . 1 1 33 33 VAL HA H 1 4.00 0.005 . 1 . . . . . . . . 5745 1
287 . 1 1 33 33 VAL CB C 13 32.2 0.02 . 1 . . . . . . . . 5745 1
288 . 1 1 33 33 VAL HB H 1 0.97 0.005 . 1 . . . . . . . . 5745 1
289 . 1 1 33 33 VAL HG11 H 1 0.50 0.005 . 2 . . . . . . . . 5745 1
290 . 1 1 33 33 VAL HG12 H 1 0.50 0.005 . 2 . . . . . . . . 5745 1
291 . 1 1 33 33 VAL HG13 H 1 0.50 0.005 . 2 . . . . . . . . 5745 1
292 . 1 1 33 33 VAL HG21 H 1 -0.04 0.005 . 2 . . . . . . . . 5745 1
293 . 1 1 33 33 VAL HG22 H 1 -0.04 0.005 . 2 . . . . . . . . 5745 1
294 . 1 1 33 33 VAL HG23 H 1 -0.04 0.005 . 2 . . . . . . . . 5745 1
295 . 1 1 33 33 VAL CG1 C 13 21.9 0.02 . 1 . . . . . . . . 5745 1
296 . 1 1 33 33 VAL CG2 C 13 22.1 0.02 . 1 . . . . . . . . 5745 1
297 . 1 1 33 33 VAL C C 13 173.4 0.02 . 1 . . . . . . . . 5745 1
298 . 1 1 34 34 TYR N N 15 120.6 0.02 . 1 . . . . . . . . 5745 1
299 . 1 1 34 34 TYR H H 1 8.88 0.005 . 1 . . . . . . . . 5745 1
300 . 1 1 34 34 TYR CA C 13 54.4 0.02 . 1 . . . . . . . . 5745 1
301 . 1 1 34 34 TYR HA H 1 4.81 0.005 . 1 . . . . . . . . 5745 1
302 . 1 1 34 34 TYR CB C 13 41.2 0.02 . 1 . . . . . . . . 5745 1
303 . 1 1 34 34 TYR HB2 H 1 2.34 0.005 . 2 . . . . . . . . 5745 1
304 . 1 1 34 34 TYR HB3 H 1 2.44 0.005 . 2 . . . . . . . . 5745 1
305 . 1 1 34 34 TYR HD1 H 1 7.27 0.005 . 1 . . . . . . . . 5745 1
306 . 1 1 34 34 TYR HD2 H 1 7.27 0.005 . 1 . . . . . . . . 5745 1
307 . 1 1 34 34 TYR C C 13 176.7 0.02 . 1 . . . . . . . . 5745 1
308 . 1 1 35 35 ASP N N 15 120.6 0.02 . 1 . . . . . . . . 5745 1
309 . 1 1 35 35 ASP H H 1 8.08 0.005 . 1 . . . . . . . . 5745 1
310 . 1 1 35 35 ASP CA C 13 46.9 0.02 . 1 . . . . . . . . 5745 1
311 . 1 1 35 35 ASP HA H 1 5.13 0.005 . 1 . . . . . . . . 5745 1
312 . 1 1 35 35 ASP CB C 13 41.3 0.02 . 1 . . . . . . . . 5745 1
313 . 1 1 35 35 ASP HB2 H 1 2.86 0.005 . 2 . . . . . . . . 5745 1
314 . 1 1 35 35 ASP HB3 H 1 2.54 0.005 . 2 . . . . . . . . 5745 1
315 . 1 1 35 35 ASP C C 13 176.4 0.02 . 1 . . . . . . . . 5745 1
316 . 1 1 36 36 LEU N N 15 119.9 0.02 . 1 . . . . . . . . 5745 1
317 . 1 1 36 36 LEU H H 1 7.79 0.005 . 1 . . . . . . . . 5745 1
318 . 1 1 36 36 LEU CA C 13 60.1 0.02 . 1 . . . . . . . . 5745 1
319 . 1 1 36 36 LEU HA H 1 4.81 0.005 . 1 . . . . . . . . 5745 1
320 . 1 1 36 36 LEU CB C 13 42.7 0.02 . 1 . . . . . . . . 5745 1
321 . 1 1 36 36 LEU HB2 H 1 2.34 0.005 . 2 . . . . . . . . 5745 1
322 . 1 1 36 36 LEU HB3 H 1 2.06 0.005 . 2 . . . . . . . . 5745 1
323 . 1 1 36 36 LEU CG C 13 26.8 0.02 . 1 . . . . . . . . 5745 1
324 . 1 1 36 36 LEU HG H 1 2.46 0.005 . 1 . . . . . . . . 5745 1
325 . 1 1 36 36 LEU HD11 H 1 1.23 0.005 . 2 . . . . . . . . 5745 1
326 . 1 1 36 36 LEU HD12 H 1 1.23 0.005 . 2 . . . . . . . . 5745 1
327 . 1 1 36 36 LEU HD13 H 1 1.23 0.005 . 2 . . . . . . . . 5745 1
328 . 1 1 36 36 LEU HD21 H 1 1.18 0.005 . 2 . . . . . . . . 5745 1
329 . 1 1 36 36 LEU HD22 H 1 1.18 0.005 . 2 . . . . . . . . 5745 1
330 . 1 1 36 36 LEU HD23 H 1 1.18 0.005 . 2 . . . . . . . . 5745 1
331 . 1 1 36 36 LEU CD1 C 13 25.6 0.02 . 1 . . . . . . . . 5745 1
332 . 1 1 36 36 LEU CD2 C 13 24.6 0.02 . 1 . . . . . . . . 5745 1
333 . 1 1 36 36 LEU C C 13 178.5 0.02 . 1 . . . . . . . . 5745 1
334 . 1 1 37 37 THR N N 15 113.0 0.02 . 1 . . . . . . . . 5745 1
335 . 1 1 37 37 THR H H 1 8.53 0.005 . 1 . . . . . . . . 5745 1
336 . 1 1 37 37 THR CA C 13 57.7 0.02 . 1 . . . . . . . . 5745 1
337 . 1 1 37 37 THR CB C 13 29.8 0.02 . 1 . . . . . . . . 5745 1
338 . 1 1 37 37 THR C C 13 177.2 0.02 . 1 . . . . . . . . 5745 1
339 . 1 1 38 38 LYS N N 15 118.6 0.02 . 1 . . . . . . . . 5745 1
340 . 1 1 38 38 LYS H H 1 8.24 0.005 . 1 . . . . . . . . 5745 1
341 . 1 1 38 38 LYS CA C 13 55.6 0.02 . 1 . . . . . . . . 5745 1
342 . 1 1 38 38 LYS HA H 1 4.32 0.005 . 1 . . . . . . . . 5745 1
343 . 1 1 38 38 LYS CB C 13 32.5 0.02 . 1 . . . . . . . . 5745 1
344 . 1 1 38 38 LYS HB2 H 1 1.81 0.005 . 1 . . . . . . . . 5745 1
345 . 1 1 38 38 LYS HB3 H 1 1.81 0.005 . 1 . . . . . . . . 5745 1
346 . 1 1 38 38 LYS CG C 13 24.7 0.02 . 1 . . . . . . . . 5745 1
347 . 1 1 38 38 LYS HG2 H 1 1.39 0.005 . 1 . . . . . . . . 5745 1
348 . 1 1 38 38 LYS HG3 H 1 1.39 0.005 . 1 . . . . . . . . 5745 1
349 . 1 1 38 38 LYS CD C 13 28.6 0.02 . 1 . . . . . . . . 5745 1
350 . 1 1 38 38 LYS HD2 H 1 1.65 0.005 . 1 . . . . . . . . 5745 1
351 . 1 1 38 38 LYS HD3 H 1 1.65 0.005 . 1 . . . . . . . . 5745 1
352 . 1 1 38 38 LYS CE C 13 41.8 0.02 . 1 . . . . . . . . 5745 1
353 . 1 1 38 38 LYS HE2 H 1 2.96 0.005 . 1 . . . . . . . . 5745 1
354 . 1 1 38 38 LYS HE3 H 1 2.96 0.005 . 1 . . . . . . . . 5745 1
355 . 1 1 38 38 LYS C C 13 177.9 0.02 . 1 . . . . . . . . 5745 1
356 . 1 1 39 39 PHE N N 15 119.8 0.02 . 1 . . . . . . . . 5745 1
357 . 1 1 39 39 PHE H H 1 8.89 0.005 . 1 . . . . . . . . 5745 1
358 . 1 1 39 39 PHE CA C 13 64.3 0.02 . 1 . . . . . . . . 5745 1
359 . 1 1 39 39 PHE HA H 1 6.90 0.005 . 1 . . . . . . . . 5745 1
360 . 1 1 39 39 PHE CB C 13 21.4 0.02 . 1 . . . . . . . . 5745 1
361 . 1 1 39 39 PHE HB2 H 1 6.96 0.005 . 2 . . . . . . . . 5745 1
362 . 1 1 39 39 PHE HB3 H 1 1.04 0.005 . 2 . . . . . . . . 5745 1
363 . 1 1 39 39 PHE HD1 H 1 6.91 0.005 . 1 . . . . . . . . 5745 1
364 . 1 1 39 39 PHE HD2 H 1 6.91 0.005 . 1 . . . . . . . . 5745 1
365 . 1 1 40 40 LEU N N 15 119.7 0.02 . 1 . . . . . . . . 5745 1
366 . 1 1 40 40 LEU H H 1 8.65 0.005 . 1 . . . . . . . . 5745 1
367 . 1 1 40 40 LEU CA C 13 52.4 0.02 . 1 . . . . . . . . 5745 1
368 . 1 1 40 40 LEU HA H 1 4.23 0.005 . 1 . . . . . . . . 5745 1
369 . 1 1 40 40 LEU CB C 13 41.9 0.02 . 1 . . . . . . . . 5745 1
370 . 1 1 40 40 LEU HB2 H 1 1.63 0.005 . 2 . . . . . . . . 5745 1
371 . 1 1 40 40 LEU HB3 H 1 1.00 0.005 . 2 . . . . . . . . 5745 1
372 . 1 1 40 40 LEU CG C 13 26.9 0.02 . 1 . . . . . . . . 5745 1
373 . 1 1 40 40 LEU HG H 1 0.88 0.005 . 1 . . . . . . . . 5745 1
374 . 1 1 40 40 LEU HD11 H 1 -0.13 0.005 . 2 . . . . . . . . 5745 1
375 . 1 1 40 40 LEU HD12 H 1 -0.13 0.005 . 2 . . . . . . . . 5745 1
376 . 1 1 40 40 LEU HD13 H 1 -0.13 0.005 . 2 . . . . . . . . 5745 1
377 . 1 1 40 40 LEU HD21 H 1 -0.60 0.005 . 2 . . . . . . . . 5745 1
378 . 1 1 40 40 LEU HD22 H 1 -0.60 0.005 . 2 . . . . . . . . 5745 1
379 . 1 1 40 40 LEU HD23 H 1 -0.60 0.005 . 2 . . . . . . . . 5745 1
380 . 1 1 40 40 LEU CD1 C 13 26.4 0.02 . 1 . . . . . . . . 5745 1
381 . 1 1 40 40 LEU CD2 C 13 23.9 0.02 . 1 . . . . . . . . 5745 1
382 . 1 1 44 44 PRO N N 15 120.0 0.02 . 1 . . . . . . . . 5745 1
383 . 1 1 44 44 PRO CD C 13 50.0 0.02 . 1 . . . . . . . . 5745 1
384 . 1 1 44 44 PRO CA C 13 64.2 0.02 . 1 . . . . . . . . 5745 1
385 . 1 1 44 44 PRO HA H 1 4.04 0.005 . 1 . . . . . . . . 5745 1
386 . 1 1 44 44 PRO CB C 13 31.1 0.02 . 1 . . . . . . . . 5745 1
387 . 1 1 44 44 PRO HB2 H 1 0.64 0.005 . 2 . . . . . . . . 5745 1
388 . 1 1 44 44 PRO HB3 H 1 -3.48 0.005 . 2 . . . . . . . . 5745 1
389 . 1 1 44 44 PRO CG C 13 27.7 0.02 . 1 . . . . . . . . 5745 1
390 . 1 1 44 44 PRO HG2 H 1 1.23 0.005 . 2 . . . . . . . . 5745 1
391 . 1 1 44 44 PRO HG3 H 1 -0.58 0.005 . 2 . . . . . . . . 5745 1
392 . 1 1 44 44 PRO HD2 H 1 4.28 0.005 . 2 . . . . . . . . 5745 1
393 . 1 1 44 44 PRO HD3 H 1 0.28 0.005 . 2 . . . . . . . . 5745 1
394 . 1 1 46 46 GLY N N 15 113.0 0.02 . 1 . . . . . . . . 5745 1
395 . 1 1 46 46 GLY H H 1 10.47 0.005 . 1 . . . . . . . . 5745 1
396 . 1 1 46 46 GLY CA C 13 46.3 0.02 . 1 . . . . . . . . 5745 1
397 . 1 1 46 46 GLY HA2 H 1 6.06 0.005 . 2 . . . . . . . . 5745 1
398 . 1 1 46 46 GLY HA3 H 1 5.74 0.005 . 2 . . . . . . . . 5745 1
399 . 1 1 46 46 GLY C C 13 177.2 0.02 . 1 . . . . . . . . 5745 1
400 . 1 1 47 47 GLU N N 15 121.6 0.02 . 1 . . . . . . . . 5745 1
401 . 1 1 47 47 GLU H H 1 9.98 0.005 . 1 . . . . . . . . 5745 1
402 . 1 1 47 47 GLU CA C 13 59.1 0.02 . 1 . . . . . . . . 5745 1
403 . 1 1 47 47 GLU HA H 1 5.84 0.005 . 1 . . . . . . . . 5745 1
404 . 1 1 47 47 GLU CB C 13 31.6 0.02 . 1 . . . . . . . . 5745 1
405 . 1 1 47 47 GLU HB2 H 1 2.77 0.005 . 2 . . . . . . . . 5745 1
406 . 1 1 47 47 GLU HB3 H 1 2.87 0.005 . 2 . . . . . . . . 5745 1
407 . 1 1 47 47 GLU CG C 13 36.5 0.02 . 1 . . . . . . . . 5745 1
408 . 1 1 47 47 GLU HG2 H 1 2.86 0.005 . 1 . . . . . . . . 5745 1
409 . 1 1 47 47 GLU HG3 H 1 2.86 0.005 . 1 . . . . . . . . 5745 1
410 . 1 1 47 47 GLU C C 13 179.3 0.02 . 1 . . . . . . . . 5745 1
411 . 1 1 48 48 GLU N N 15 124.6 0.02 . 1 . . . . . . . . 5745 1
412 . 1 1 48 48 GLU H H 1 9.58 0.005 . 1 . . . . . . . . 5745 1
413 . 1 1 48 48 GLU CA C 13 61.7 0.02 . 1 . . . . . . . . 5745 1
414 . 1 1 48 48 GLU HA H 1 4.21 0.005 . 1 . . . . . . . . 5745 1
415 . 1 1 48 48 GLU CB C 13 28.9 0.02 . 1 . . . . . . . . 5745 1
416 . 1 1 48 48 GLU HB2 H 1 2.48 0.005 . 2 . . . . . . . . 5745 1
417 . 1 1 48 48 GLU HB3 H 1 2.32 0.005 . 2 . . . . . . . . 5745 1
418 . 1 1 48 48 GLU CG C 13 36.7 0.02 . 1 . . . . . . . . 5745 1
419 . 1 1 48 48 GLU HG2 H 1 2.59 0.005 . 1 . . . . . . . . 5745 1
420 . 1 1 48 48 GLU HG3 H 1 2.59 0.005 . 1 . . . . . . . . 5745 1
421 . 1 1 48 48 GLU C C 13 179.4 0.02 . 1 . . . . . . . . 5745 1
422 . 1 1 49 49 VAL N N 15 113.0 0.02 . 1 . . . . . . . . 5745 1
423 . 1 1 49 49 VAL H H 1 9.30 0.005 . 1 . . . . . . . . 5745 1
424 . 1 1 49 49 VAL CA C 13 63.9 0.02 . 1 . . . . . . . . 5745 1
425 . 1 1 49 49 VAL HA H 1 4.03 0.005 . 1 . . . . . . . . 5745 1
426 . 1 1 49 49 VAL CB C 13 31.1 0.02 . 1 . . . . . . . . 5745 1
427 . 1 1 49 49 VAL HB H 1 2.17 0.005 . 1 . . . . . . . . 5745 1
428 . 1 1 49 49 VAL HG11 H 1 1.56 0.005 . 2 . . . . . . . . 5745 1
429 . 1 1 49 49 VAL HG12 H 1 1.56 0.005 . 2 . . . . . . . . 5745 1
430 . 1 1 49 49 VAL HG13 H 1 1.56 0.005 . 2 . . . . . . . . 5745 1
431 . 1 1 49 49 VAL HG21 H 1 1.47 0.005 . 2 . . . . . . . . 5745 1
432 . 1 1 49 49 VAL HG22 H 1 1.47 0.005 . 2 . . . . . . . . 5745 1
433 . 1 1 49 49 VAL HG23 H 1 1.47 0.005 . 2 . . . . . . . . 5745 1
434 . 1 1 49 49 VAL CG1 C 13 22.1 0.02 . 1 . . . . . . . . 5745 1
435 . 1 1 49 49 VAL CG2 C 13 21.3 0.02 . 1 . . . . . . . . 5745 1
436 . 1 1 49 49 VAL C C 13 176.8 0.02 . 1 . . . . . . . . 5745 1
437 . 1 1 50 50 LEU N N 15 116.9 0.02 . 1 . . . . . . . . 5745 1
438 . 1 1 50 50 LEU H H 1 7.29 0.005 . 1 . . . . . . . . 5745 1
439 . 1 1 50 50 LEU CA C 13 55.9 0.02 . 1 . . . . . . . . 5745 1
440 . 1 1 50 50 LEU HA H 1 3.04 0.005 . 1 . . . . . . . . 5745 1
441 . 1 1 50 50 LEU CB C 13 41.6 0.02 . 1 . . . . . . . . 5745 1
442 . 1 1 50 50 LEU HB2 H 1 2.68 0.005 . 2 . . . . . . . . 5745 1
443 . 1 1 50 50 LEU HB3 H 1 0.73 0.005 . 2 . . . . . . . . 5745 1
444 . 1 1 50 50 LEU CG C 13 29.4 0.02 . 1 . . . . . . . . 5745 1
445 . 1 1 50 50 LEU HG H 1 2.66 0.005 . 1 . . . . . . . . 5745 1
446 . 1 1 50 50 LEU HD11 H 1 3.62 0.005 . 2 . . . . . . . . 5745 1
447 . 1 1 50 50 LEU HD12 H 1 3.62 0.005 . 2 . . . . . . . . 5745 1
448 . 1 1 50 50 LEU HD13 H 1 3.62 0.005 . 2 . . . . . . . . 5745 1
449 . 1 1 50 50 LEU HD21 H 1 -2.58 0.005 . 2 . . . . . . . . 5745 1
450 . 1 1 50 50 LEU HD22 H 1 -2.58 0.005 . 2 . . . . . . . . 5745 1
451 . 1 1 50 50 LEU HD23 H 1 -2.58 0.005 . 2 . . . . . . . . 5745 1
452 . 1 1 50 50 LEU CD1 C 13 26.7 0.02 . 1 . . . . . . . . 5745 1
453 . 1 1 50 50 LEU CD2 C 13 19.6 0.02 . 1 . . . . . . . . 5745 1
454 . 1 1 50 50 LEU C C 13 175.1 0.02 . 1 . . . . . . . . 5745 1
455 . 1 1 51 51 ARG N N 15 119.3 0.02 . 1 . . . . . . . . 5745 1
456 . 1 1 51 51 ARG H H 1 8.38 0.005 . 1 . . . . . . . . 5745 1
457 . 1 1 51 51 ARG CA C 13 54.6 0.02 . 1 . . . . . . . . 5745 1
458 . 1 1 51 51 ARG HA H 1 3.78 0.005 . 1 . . . . . . . . 5745 1
459 . 1 1 51 51 ARG CB C 13 28.4 0.02 . 1 . . . . . . . . 5745 1
460 . 1 1 51 51 ARG HB2 H 1 1.98 0.005 . 1 . . . . . . . . 5745 1
461 . 1 1 51 51 ARG HB3 H 1 1.98 0.005 . 1 . . . . . . . . 5745 1
462 . 1 1 51 51 ARG CG C 13 24.4 0.02 . 1 . . . . . . . . 5745 1
463 . 1 1 51 51 ARG HG2 H 1 1.99 0.005 . 2 . . . . . . . . 5745 1
464 . 1 1 51 51 ARG HG3 H 1 1.70 0.005 . 2 . . . . . . . . 5745 1
465 . 1 1 51 51 ARG CD C 13 41.7 0.02 . 1 . . . . . . . . 5745 1
466 . 1 1 51 51 ARG HD2 H 1 3.29 0.005 . 1 . . . . . . . . 5745 1
467 . 1 1 51 51 ARG HD3 H 1 3.29 0.005 . 1 . . . . . . . . 5745 1
468 . 1 1 52 52 GLU N N 15 117.2 0.02 . 1 . . . . . . . . 5745 1
469 . 1 1 52 52 GLU H H 1 8.10 0.005 . 1 . . . . . . . . 5745 1
470 . 1 1 52 52 GLU CA C 13 58.5 0.02 . 1 . . . . . . . . 5745 1
471 . 1 1 52 52 GLU HA H 1 3.91 0.005 . 1 . . . . . . . . 5745 1
472 . 1 1 52 52 GLU CB C 13 29.5 0.02 . 1 . . . . . . . . 5745 1
473 . 1 1 52 52 GLU HB2 H 1 1.82 0.005 . 2 . . . . . . . . 5745 1
474 . 1 1 52 52 GLU HB3 H 1 1.55 0.005 . 2 . . . . . . . . 5745 1
475 . 1 1 52 52 GLU HG2 H 1 3.04 0.005 . 2 . . . . . . . . 5745 1
476 . 1 1 52 52 GLU HG3 H 1 2.95 0.005 . 2 . . . . . . . . 5745 1
477 . 1 1 52 52 GLU C C 13 177.0 0.02 . 1 . . . . . . . . 5745 1
478 . 1 1 53 53 GLN N N 15 113.5 0.02 . 1 . . . . . . . . 5745 1
479 . 1 1 53 53 GLN H H 1 6.54 0.005 . 1 . . . . . . . . 5745 1
480 . 1 1 53 53 GLN CA C 13 52.8 0.02 . 1 . . . . . . . . 5745 1
481 . 1 1 53 53 GLN HA H 1 4.08 0.005 . 1 . . . . . . . . 5745 1
482 . 1 1 53 53 GLN CB C 13 28.7 0.02 . 1 . . . . . . . . 5745 1
483 . 1 1 53 53 GLN HB2 H 1 0.76 0.005 . 2 . . . . . . . . 5745 1
484 . 1 1 53 53 GLN HB3 H 1 1.70 0.005 . 2 . . . . . . . . 5745 1
485 . 1 1 53 53 GLN CG C 13 32.5 0.02 . 1 . . . . . . . . 5745 1
486 . 1 1 53 53 GLN HG2 H 1 1.93 0.005 . 2 . . . . . . . . 5745 1
487 . 1 1 53 53 GLN HG3 H 1 1.27 0.005 . 2 . . . . . . . . 5745 1
488 . 1 1 53 53 GLN C C 13 174.4 0.02 . 1 . . . . . . . . 5745 1
489 . 1 1 54 54 ALA N N 15 121.6 0.02 . 1 . . . . . . . . 5745 1
490 . 1 1 54 54 ALA H H 1 6.83 0.005 . 1 . . . . . . . . 5745 1
491 . 1 1 54 54 ALA CA C 13 52.9 0.02 . 1 . . . . . . . . 5745 1
492 . 1 1 54 54 ALA HA H 1 3.71 0.005 . 1 . . . . . . . . 5745 1
493 . 1 1 54 54 ALA HB1 H 1 1.38 0.005 . 1 . . . . . . . . 5745 1
494 . 1 1 54 54 ALA HB2 H 1 1.38 0.005 . 1 . . . . . . . . 5745 1
495 . 1 1 54 54 ALA HB3 H 1 1.38 0.005 . 1 . . . . . . . . 5745 1
496 . 1 1 54 54 ALA CB C 13 20.0 0.02 . 1 . . . . . . . . 5745 1
497 . 1 1 54 54 ALA C C 13 177.6 0.02 . 1 . . . . . . . . 5745 1
498 . 1 1 55 55 GLY N N 15 111.1 0.02 . 1 . . . . . . . . 5745 1
499 . 1 1 55 55 GLY H H 1 9.30 0.005 . 1 . . . . . . . . 5745 1
500 . 1 1 55 55 GLY CA C 13 44.9 0.02 . 1 . . . . . . . . 5745 1
501 . 1 1 55 55 GLY HA2 H 1 3.85 0.005 . 2 . . . . . . . . 5745 1
502 . 1 1 55 55 GLY HA3 H 1 3.50 0.005 . 2 . . . . . . . . 5745 1
503 . 1 1 55 55 GLY C C 13 172.7 0.02 . 1 . . . . . . . . 5745 1
504 . 1 1 56 56 GLY N N 15 104.9 0.02 . 1 . . . . . . . . 5745 1
505 . 1 1 56 56 GLY H H 1 7.24 0.005 . 1 . . . . . . . . 5745 1
506 . 1 1 56 56 GLY CA C 13 43.9 0.02 . 1 . . . . . . . . 5745 1
507 . 1 1 56 56 GLY HA2 H 1 4.09 0.005 . 2 . . . . . . . . 5745 1
508 . 1 1 56 56 GLY HA3 H 1 3.52 0.005 . 2 . . . . . . . . 5745 1
509 . 1 1 56 56 GLY C C 13 171.5 0.02 . 1 . . . . . . . . 5745 1
510 . 1 1 57 57 ASP N N 15 117.9 0.02 . 1 . . . . . . . . 5745 1
511 . 1 1 57 57 ASP H H 1 8.33 0.005 . 1 . . . . . . . . 5745 1
512 . 1 1 57 57 ASP CA C 13 53.7 0.02 . 1 . . . . . . . . 5745 1
513 . 1 1 57 57 ASP HA H 1 4.70 0.005 . 1 . . . . . . . . 5745 1
514 . 1 1 57 57 ASP CB C 13 42.4 0.02 . 1 . . . . . . . . 5745 1
515 . 1 1 57 57 ASP HB2 H 1 2.55 0.005 . 2 . . . . . . . . 5745 1
516 . 1 1 57 57 ASP HB3 H 1 2.14 0.005 . 2 . . . . . . . . 5745 1
517 . 1 1 57 57 ASP C C 13 175.5 0.02 . 1 . . . . . . . . 5745 1
518 . 1 1 58 58 ALA N N 15 129.2 0.02 . 1 . . . . . . . . 5745 1
519 . 1 1 58 58 ALA H H 1 8.29 0.005 . 1 . . . . . . . . 5745 1
520 . 1 1 58 58 ALA CA C 13 49.5 0.02 . 1 . . . . . . . . 5745 1
521 . 1 1 58 58 ALA HA H 1 4.33 0.005 . 1 . . . . . . . . 5745 1
522 . 1 1 58 58 ALA HB1 H 1 0.05 0.005 . 1 . . . . . . . . 5745 1
523 . 1 1 58 58 ALA HB2 H 1 0.05 0.005 . 1 . . . . . . . . 5745 1
524 . 1 1 58 58 ALA HB3 H 1 0.05 0.005 . 1 . . . . . . . . 5745 1
525 . 1 1 58 58 ALA CB C 13 19.7 0.02 . 1 . . . . . . . . 5745 1
526 . 1 1 58 58 ALA C C 13 175.6 0.02 . 1 . . . . . . . . 5745 1
527 . 1 1 59 59 THR N N 15 117.6 0.02 . 1 . . . . . . . . 5745 1
528 . 1 1 59 59 THR H H 1 7.55 0.005 . 1 . . . . . . . . 5745 1
529 . 1 1 59 59 THR CA C 13 68.8 0.02 . 1 . . . . . . . . 5745 1
530 . 1 1 59 59 THR HA H 1 2.82 0.005 . 1 . . . . . . . . 5745 1
531 . 1 1 59 59 THR CB C 13 68.2 0.02 . 1 . . . . . . . . 5745 1
532 . 1 1 59 59 THR HB H 1 3.79 0.005 . 1 . . . . . . . . 5745 1
533 . 1 1 59 59 THR HG21 H 1 0.34 0.005 . 1 . . . . . . . . 5745 1
534 . 1 1 59 59 THR HG22 H 1 0.34 0.005 . 1 . . . . . . . . 5745 1
535 . 1 1 59 59 THR HG23 H 1 0.34 0.005 . 1 . . . . . . . . 5745 1
536 . 1 1 60 60 GLU N N 15 114.8 0.02 . 1 . . . . . . . . 5745 1
537 . 1 1 60 60 GLU H H 1 7.99 0.005 . 1 . . . . . . . . 5745 1
538 . 1 1 60 60 GLU CA C 13 59.6 0.02 . 1 . . . . . . . . 5745 1
539 . 1 1 60 60 GLU HA H 1 4.27 0.005 . 1 . . . . . . . . 5745 1
540 . 1 1 60 60 GLU CB C 13 29.0 0.02 . 1 . . . . . . . . 5745 1
541 . 1 1 60 60 GLU HB2 H 1 2.29 0.005 . 2 . . . . . . . . 5745 1
542 . 1 1 60 60 GLU HB3 H 1 2.19 0.005 . 2 . . . . . . . . 5745 1
543 . 1 1 60 60 GLU CG C 13 35.5 0.02 . 1 . . . . . . . . 5745 1
544 . 1 1 60 60 GLU HG2 H 1 2.56 0.005 . 2 . . . . . . . . 5745 1
545 . 1 1 60 60 GLU HG3 H 1 2.44 0.005 . 2 . . . . . . . . 5745 1
546 . 1 1 61 61 ASN N N 15 116.7 0.02 . 1 . . . . . . . . 5745 1
547 . 1 1 61 61 ASN H H 1 7.58 0.005 . 1 . . . . . . . . 5745 1
548 . 1 1 61 61 ASN CA C 13 55.4 0.02 . 1 . . . . . . . . 5745 1
549 . 1 1 61 61 ASN HA H 1 4.18 0.005 . 1 . . . . . . . . 5745 1
550 . 1 1 61 61 ASN CB C 13 37.7 0.02 . 1 . . . . . . . . 5745 1
551 . 1 1 61 61 ASN HB2 H 1 2.04 0.005 . 2 . . . . . . . . 5745 1
552 . 1 1 61 61 ASN HB3 H 1 1.60 0.005 . 2 . . . . . . . . 5745 1
553 . 1 1 61 61 ASN C C 13 177.0 0.02 . 1 . . . . . . . . 5745 1
554 . 1 1 62 62 PHE N N 15 118.6 0.02 . 1 . . . . . . . . 5745 1
555 . 1 1 62 62 PHE H H 1 7.81 0.005 . 1 . . . . . . . . 5745 1
556 . 1 1 62 62 PHE CA C 13 61.8 0.02 . 1 . . . . . . . . 5745 1
557 . 1 1 62 62 PHE HA H 1 3.06 0.005 . 1 . . . . . . . . 5745 1
558 . 1 1 62 62 PHE CB C 13 40.2 0.02 . 1 . . . . . . . . 5745 1
559 . 1 1 62 62 PHE HB2 H 1 2.73 0.005 . 2 . . . . . . . . 5745 1
560 . 1 1 62 62 PHE HB3 H 1 0.77 0.005 . 2 . . . . . . . . 5745 1
561 . 1 1 62 62 PHE C C 13 179.7 0.02 . 1 . . . . . . . . 5745 1
562 . 1 1 63 63 GLU N N 15 120.6 0.02 . 1 . . . . . . . . 5745 1
563 . 1 1 63 63 GLU H H 1 8.76 0.005 . 1 . . . . . . . . 5745 1
564 . 1 1 63 63 GLU CA C 13 58.9 0.02 . 1 . . . . . . . . 5745 1
565 . 1 1 63 63 GLU HA H 1 5.36 0.005 . 1 . . . . . . . . 5745 1
566 . 1 1 63 63 GLU CB C 13 29.4 0.02 . 1 . . . . . . . . 5745 1
567 . 1 1 63 63 GLU HB2 H 1 2.72 0.005 . 2 . . . . . . . . 5745 1
568 . 1 1 63 63 GLU HB3 H 1 2.34 0.005 . 2 . . . . . . . . 5745 1
569 . 1 1 63 63 GLU CG C 13 35.5 0.02 . 1 . . . . . . . . 5745 1
570 . 1 1 63 63 GLU HG2 H 1 3.05 0.005 . 2 . . . . . . . . 5745 1
571 . 1 1 63 63 GLU HG3 H 1 2.97 0.005 . 2 . . . . . . . . 5745 1
572 . 1 1 63 63 GLU C C 13 180.2 0.02 . 1 . . . . . . . . 5745 1
573 . 1 1 64 64 ASP N N 15 122.0 0.02 . 1 . . . . . . . . 5745 1
574 . 1 1 64 64 ASP H H 1 8.80 0.005 . 1 . . . . . . . . 5745 1
575 . 1 1 64 64 ASP CA C 13 57.2 0.02 . 1 . . . . . . . . 5745 1
576 . 1 1 64 64 ASP HA H 1 4.79 0.005 . 1 . . . . . . . . 5745 1
577 . 1 1 64 64 ASP CB C 13 41.7 0.02 . 1 . . . . . . . . 5745 1
578 . 1 1 64 64 ASP HB2 H 1 2.94 0.005 . 2 . . . . . . . . 5745 1
579 . 1 1 64 64 ASP HB3 H 1 2.77 0.005 . 2 . . . . . . . . 5745 1
580 . 1 1 64 64 ASP C C 13 178.5 0.02 . 1 . . . . . . . . 5745 1
581 . 1 1 65 65 VAL N N 15 116.5 0.02 . 1 . . . . . . . . 5745 1
582 . 1 1 65 65 VAL H H 1 8.03 0.005 . 1 . . . . . . . . 5745 1
583 . 1 1 65 65 VAL CA C 13 65.1 0.02 . 1 . . . . . . . . 5745 1
584 . 1 1 65 65 VAL HA H 1 4.35 0.005 . 1 . . . . . . . . 5745 1
585 . 1 1 65 65 VAL CB C 13 33.8 0.02 . 1 . . . . . . . . 5745 1
586 . 1 1 65 65 VAL HB H 1 4.56 0.005 . 1 . . . . . . . . 5745 1
587 . 1 1 65 65 VAL HG11 H 1 2.78 0.005 . 2 . . . . . . . . 5745 1
588 . 1 1 65 65 VAL HG12 H 1 2.78 0.005 . 2 . . . . . . . . 5745 1
589 . 1 1 65 65 VAL HG13 H 1 2.78 0.005 . 2 . . . . . . . . 5745 1
590 . 1 1 65 65 VAL HG21 H 1 1.52 0.005 . 2 . . . . . . . . 5745 1
591 . 1 1 65 65 VAL HG22 H 1 1.52 0.005 . 2 . . . . . . . . 5745 1
592 . 1 1 65 65 VAL HG23 H 1 1.52 0.005 . 2 . . . . . . . . 5745 1
593 . 1 1 65 65 VAL CG1 C 13 23.2 0.02 . 1 . . . . . . . . 5745 1
594 . 1 1 65 65 VAL CG2 C 13 23.0 0.02 . 1 . . . . . . . . 5745 1
595 . 1 1 65 65 VAL C C 13 177.8 0.02 . 1 . . . . . . . . 5745 1
596 . 1 1 66 66 GLY N N 15 109.5 0.02 . 1 . . . . . . . . 5745 1
597 . 1 1 66 66 GLY H H 1 8.94 0.005 . 1 . . . . . . . . 5745 1
598 . 1 1 66 66 GLY CA C 13 47.6 0.02 . 1 . . . . . . . . 5745 1
599 . 1 1 66 66 GLY HA2 H 1 5.13 0.005 . 2 . . . . . . . . 5745 1
600 . 1 1 66 66 GLY HA3 H 1 4.85 0.005 . 2 . . . . . . . . 5745 1
601 . 1 1 66 66 GLY C C 13 176.9 0.02 . 1 . . . . . . . . 5745 1
602 . 1 1 67 67 HIS N N 15 120.4 0.02 . 1 . . . . . . . . 5745 1
603 . 1 1 67 67 HIS H H 1 11.36 0.005 . 1 . . . . . . . . 5745 1
604 . 1 1 67 67 HIS CA C 13 80.2 0.02 . 1 . . . . . . . . 5745 1
605 . 1 1 67 67 HIS HA H 1 7.37 0.005 . 1 . . . . . . . . 5745 1
606 . 1 1 67 67 HIS CB C 13 18.8 0.02 . 1 . . . . . . . . 5745 1
607 . 1 1 67 67 HIS HB2 H 1 10.22 0.005 . 2 . . . . . . . . 5745 1
608 . 1 1 67 67 HIS HB3 H 1 9.93 0.005 . 2 . . . . . . . . 5745 1
609 . 1 1 67 67 HIS C C 13 178.3 0.02 . 1 . . . . . . . . 5745 1
610 . 1 1 68 68 SER N N 15 126.3 0.02 . 1 . . . . . . . . 5745 1
611 . 1 1 68 68 SER H H 1 11.70 0.005 . 1 . . . . . . . . 5745 1
612 . 1 1 68 68 SER CA C 13 59.0 0.02 . 1 . . . . . . . . 5745 1
613 . 1 1 68 68 SER HA H 1 4.93 0.005 . 1 . . . . . . . . 5745 1
614 . 1 1 68 68 SER CB C 13 65.2 0.02 . 1 . . . . . . . . 5745 1
615 . 1 1 68 68 SER HB2 H 1 4.49 0.005 . 2 . . . . . . . . 5745 1
616 . 1 1 68 68 SER HB3 H 1 4.19 0.005 . 2 . . . . . . . . 5745 1
617 . 1 1 68 68 SER C C 13 176.4 0.02 . 1 . . . . . . . . 5745 1
618 . 1 1 69 69 THR N N 15 117.4 0.02 . 1 . . . . . . . . 5745 1
619 . 1 1 69 69 THR H H 1 9.28 0.005 . 1 . . . . . . . . 5745 1
620 . 1 1 69 69 THR CA C 13 66.6 0.02 . 1 . . . . . . . . 5745 1
621 . 1 1 69 69 THR HA H 1 4.46 0.005 . 1 . . . . . . . . 5745 1
622 . 1 1 69 69 THR CB C 13 68.3 0.02 . 1 . . . . . . . . 5745 1
623 . 1 1 69 69 THR HB H 1 4.45 0.005 . 1 . . . . . . . . 5745 1
624 . 1 1 69 69 THR HG21 H 1 1.54 0.005 . 1 . . . . . . . . 5745 1
625 . 1 1 69 69 THR HG22 H 1 1.54 0.005 . 1 . . . . . . . . 5745 1
626 . 1 1 69 69 THR HG23 H 1 1.54 0.005 . 1 . . . . . . . . 5745 1
627 . 1 1 69 69 THR CG2 C 13 22.3 0.02 . 1 . . . . . . . . 5745 1
628 . 1 1 69 69 THR C C 13 177.2 0.02 . 1 . . . . . . . . 5745 1
629 . 1 1 70 70 ASP N N 15 122.3 0.02 . 1 . . . . . . . . 5745 1
630 . 1 1 70 70 ASP H H 1 8.28 0.005 . 1 . . . . . . . . 5745 1
631 . 1 1 70 70 ASP CA C 13 57.7 0.02 . 1 . . . . . . . . 5745 1
632 . 1 1 70 70 ASP HA H 1 4.44 0.005 . 1 . . . . . . . . 5745 1
633 . 1 1 70 70 ASP CB C 13 39.9 0.02 . 1 . . . . . . . . 5745 1
634 . 1 1 70 70 ASP HB2 H 1 2.54 0.005 . 2 . . . . . . . . 5745 1
635 . 1 1 70 70 ASP HB3 H 1 2.45 0.005 . 2 . . . . . . . . 5745 1
636 . 1 1 70 70 ASP C C 13 179.1 0.02 . 1 . . . . . . . . 5745 1
637 . 1 1 71 71 ALA N N 15 125.0 0.02 . 1 . . . . . . . . 5745 1
638 . 1 1 71 71 ALA H H 1 8.81 0.005 . 1 . . . . . . . . 5745 1
639 . 1 1 71 71 ALA CA C 13 55.8 0.02 . 1 . . . . . . . . 5745 1
640 . 1 1 71 71 ALA HA H 1 4.07 0.005 . 1 . . . . . . . . 5745 1
641 . 1 1 71 71 ALA HB1 H 1 2.45 0.005 . 1 . . . . . . . . 5745 1
642 . 1 1 71 71 ALA HB2 H 1 2.45 0.005 . 1 . . . . . . . . 5745 1
643 . 1 1 71 71 ALA HB3 H 1 2.45 0.005 . 1 . . . . . . . . 5745 1
644 . 1 1 71 71 ALA CB C 13 20.2 0.02 . 1 . . . . . . . . 5745 1
645 . 1 1 71 71 ALA C C 13 180.9 0.02 . 1 . . . . . . . . 5745 1
646 . 1 1 72 72 ARG N N 15 119.9 0.02 . 1 . . . . . . . . 5745 1
647 . 1 1 72 72 ARG H H 1 9.29 0.005 . 1 . . . . . . . . 5745 1
648 . 1 1 72 72 ARG CA C 13 60.4 0.02 . 1 . . . . . . . . 5745 1
649 . 1 1 72 72 ARG HA H 1 4.67 0.005 . 1 . . . . . . . . 5745 1
650 . 1 1 72 72 ARG CB C 13 30.7 0.02 . 1 . . . . . . . . 5745 1
651 . 1 1 72 72 ARG HB2 H 1 3.12 0.005 . 2 . . . . . . . . 5745 1
652 . 1 1 72 72 ARG HB3 H 1 2.82 0.005 . 2 . . . . . . . . 5745 1
653 . 1 1 72 72 ARG CG C 13 30.0 0.02 . 1 . . . . . . . . 5745 1
654 . 1 1 72 72 ARG HG2 H 1 2.63 0.005 . 2 . . . . . . . . 5745 1
655 . 1 1 72 72 ARG HG3 H 1 2.60 0.005 . 2 . . . . . . . . 5745 1
656 . 1 1 72 72 ARG CD C 13 43.9 0.02 . 1 . . . . . . . . 5745 1
657 . 1 1 72 72 ARG HD2 H 1 4.09 0.005 . 2 . . . . . . . . 5745 1
658 . 1 1 72 72 ARG HD3 H 1 3.86 0.005 . 2 . . . . . . . . 5745 1
659 . 1 1 72 72 ARG C C 13 181.1 0.02 . 1 . . . . . . . . 5745 1
660 . 1 1 73 73 GLU N N 15 123.9 0.02 . 1 . . . . . . . . 5745 1
661 . 1 1 73 73 GLU H H 1 9.02 0.005 . 1 . . . . . . . . 5745 1
662 . 1 1 73 73 GLU CA C 13 59.1 0.02 . 1 . . . . . . . . 5745 1
663 . 1 1 73 73 GLU CB C 13 28.7 0.02 . 1 . . . . . . . . 5745 1
664 . 1 1 73 73 GLU C C 13 179.7 0.02 . 1 . . . . . . . . 5745 1
665 . 1 1 74 74 LEU N N 15 122.7 0.02 . 1 . . . . . . . . 5745 1
666 . 1 1 74 74 LEU H H 1 8.27 0.005 . 1 . . . . . . . . 5745 1
667 . 1 1 74 74 LEU CA C 13 57.4 0.02 . 1 . . . . . . . . 5745 1
668 . 1 1 74 74 LEU HA H 1 4.15 0.005 . 1 . . . . . . . . 5745 1
669 . 1 1 74 74 LEU CB C 13 41.5 0.02 . 1 . . . . . . . . 5745 1
670 . 1 1 74 74 LEU HB2 H 1 1.99 0.005 . 2 . . . . . . . . 5745 1
671 . 1 1 74 74 LEU HB3 H 1 1.66 0.005 . 2 . . . . . . . . 5745 1
672 . 1 1 74 74 LEU HG H 1 1.34 0.005 . 1 . . . . . . . . 5745 1
673 . 1 1 74 74 LEU HD11 H 1 0.97 0.005 . 2 . . . . . . . . 5745 1
674 . 1 1 74 74 LEU HD12 H 1 0.97 0.005 . 2 . . . . . . . . 5745 1
675 . 1 1 74 74 LEU HD13 H 1 0.97 0.005 . 2 . . . . . . . . 5745 1
676 . 1 1 74 74 LEU HD21 H 1 0.86 0.005 . 2 . . . . . . . . 5745 1
677 . 1 1 74 74 LEU HD22 H 1 0.86 0.005 . 2 . . . . . . . . 5745 1
678 . 1 1 74 74 LEU HD23 H 1 0.86 0.005 . 2 . . . . . . . . 5745 1
679 . 1 1 74 74 LEU CD1 C 13 26.2 0.02 . 1 . . . . . . . . 5745 1
680 . 1 1 74 74 LEU CD2 C 13 22.4 0.02 . 1 . . . . . . . . 5745 1
681 . 1 1 74 74 LEU C C 13 180.1 0.02 . 1 . . . . . . . . 5745 1
682 . 1 1 75 75 SER N N 15 115.5 0.02 . 1 . . . . . . . . 5745 1
683 . 1 1 75 75 SER H H 1 8.47 0.005 . 1 . . . . . . . . 5745 1
684 . 1 1 75 75 SER CA C 13 61.9 0.02 . 1 . . . . . . . . 5745 1
685 . 1 1 75 75 SER HA H 1 3.85 0.005 . 1 . . . . . . . . 5745 1
686 . 1 1 75 75 SER CB C 13 63.7 0.02 . 1 . . . . . . . . 5745 1
687 . 1 1 75 75 SER HB2 H 1 3.84 0.005 . 2 . . . . . . . . 5745 1
688 . 1 1 75 75 SER HB3 H 1 3.47 0.005 . 2 . . . . . . . . 5745 1
689 . 1 1 75 75 SER C C 13 174.5 0.02 . 1 . . . . . . . . 5745 1
690 . 1 1 76 76 LYS N N 15 120.6 0.02 . 1 . . . . . . . . 5745 1
691 . 1 1 76 76 LYS H H 1 7.15 0.005 . 1 . . . . . . . . 5745 1
692 . 1 1 76 76 LYS CA C 13 57.1 0.02 . 1 . . . . . . . . 5745 1
693 . 1 1 76 76 LYS HA H 1 4.57 0.005 . 1 . . . . . . . . 5745 1
694 . 1 1 76 76 LYS CB C 13 31.7 0.02 . 1 . . . . . . . . 5745 1
695 . 1 1 76 76 LYS HB2 H 1 2.21 0.005 . 2 . . . . . . . . 5745 1
696 . 1 1 76 76 LYS HB3 H 1 1.98 0.005 . 2 . . . . . . . . 5745 1
697 . 1 1 76 76 LYS CG C 13 25.0 0.02 . 1 . . . . . . . . 5745 1
698 . 1 1 76 76 LYS HG2 H 1 1.67 0.005 . 1 . . . . . . . . 5745 1
699 . 1 1 76 76 LYS HG3 H 1 1.67 0.005 . 1 . . . . . . . . 5745 1
700 . 1 1 76 76 LYS CD C 13 28.6 0.02 . 1 . . . . . . . . 5745 1
701 . 1 1 76 76 LYS HD2 H 1 1.87 0.005 . 1 . . . . . . . . 5745 1
702 . 1 1 76 76 LYS HD3 H 1 1.87 0.005 . 1 . . . . . . . . 5745 1
703 . 1 1 76 76 LYS CE C 13 41.7 0.02 . 1 . . . . . . . . 5745 1
704 . 1 1 76 76 LYS HE2 H 1 3.15 0.005 . 1 . . . . . . . . 5745 1
705 . 1 1 76 76 LYS HE3 H 1 3.15 0.005 . 1 . . . . . . . . 5745 1
706 . 1 1 76 76 LYS C C 13 178.9 0.02 . 1 . . . . . . . . 5745 1
707 . 1 1 77 77 THR N N 15 110.5 0.02 . 1 . . . . . . . . 5745 1
708 . 1 1 77 77 THR H H 1 7.60 0.005 . 1 . . . . . . . . 5745 1
709 . 1 1 77 77 THR CA C 13 63.4 0.02 . 1 . . . . . . . . 5745 1
710 . 1 1 77 77 THR HA H 1 3.89 0.005 . 1 . . . . . . . . 5745 1
711 . 1 1 77 77 THR CB C 13 68.7 0.02 . 1 . . . . . . . . 5745 1
712 . 1 1 77 77 THR HB H 1 3.68 0.005 . 1 . . . . . . . . 5745 1
713 . 1 1 77 77 THR HG21 H 1 0.98 0.005 . 1 . . . . . . . . 5745 1
714 . 1 1 77 77 THR HG22 H 1 0.98 0.005 . 1 . . . . . . . . 5745 1
715 . 1 1 77 77 THR HG23 H 1 0.98 0.005 . 1 . . . . . . . . 5745 1
716 . 1 1 77 77 THR CG2 C 13 20.8 0.02 . 1 . . . . . . . . 5745 1
717 . 1 1 77 77 THR C C 13 175.1 0.02 . 1 . . . . . . . . 5745 1
718 . 1 1 78 78 PHE N N 15 118.6 0.02 . 1 . . . . . . . . 5745 1
719 . 1 1 78 78 PHE H H 1 7.25 0.005 . 1 . . . . . . . . 5745 1
720 . 1 1 78 78 PHE CA C 13 56.4 0.02 . 1 . . . . . . . . 5745 1
721 . 1 1 78 78 PHE HA H 1 4.76 0.005 . 1 . . . . . . . . 5745 1
722 . 1 1 78 78 PHE CB C 13 40.0 0.02 . 1 . . . . . . . . 5745 1
723 . 1 1 78 78 PHE HB2 H 1 3.54 0.005 . 2 . . . . . . . . 5745 1
724 . 1 1 78 78 PHE HB3 H 1 2.46 0.005 . 2 . . . . . . . . 5745 1
725 . 1 1 78 78 PHE HD1 H 1 6.67 0.005 . 1 . . . . . . . . 5745 1
726 . 1 1 78 78 PHE HD2 H 1 6.67 0.005 . 1 . . . . . . . . 5745 1
727 . 1 1 79 79 ILE N N 15 120.9 0.02 . 1 . . . . . . . . 5745 1
728 . 1 1 79 79 ILE H H 1 6.74 0.005 . 1 . . . . . . . . 5745 1
729 . 1 1 79 79 ILE CA C 13 62.6 0.02 . 1 . . . . . . . . 5745 1
730 . 1 1 79 79 ILE HA H 1 3.41 0.005 . 1 . . . . . . . . 5745 1
731 . 1 1 79 79 ILE CB C 13 38.4 0.02 . 1 . . . . . . . . 5745 1
732 . 1 1 79 79 ILE HB H 1 1.26 0.005 . 1 . . . . . . . . 5745 1
733 . 1 1 79 79 ILE HG21 H 1 0.68 0.005 . 1 . . . . . . . . 5745 1
734 . 1 1 79 79 ILE HG22 H 1 0.68 0.005 . 1 . . . . . . . . 5745 1
735 . 1 1 79 79 ILE HG23 H 1 0.68 0.005 . 1 . . . . . . . . 5745 1
736 . 1 1 79 79 ILE CG2 C 13 17.0 0.02 . 1 . . . . . . . . 5745 1
737 . 1 1 79 79 ILE CG1 C 13 29.4 0.02 . 1 . . . . . . . . 5745 1
738 . 1 1 79 79 ILE HG12 H 1 1.24 0.005 . 2 . . . . . . . . 5745 1
739 . 1 1 79 79 ILE HG13 H 1 -0.39 0.005 . 2 . . . . . . . . 5745 1
740 . 1 1 79 79 ILE HD11 H 1 0.76 0.005 . 1 . . . . . . . . 5745 1
741 . 1 1 79 79 ILE HD12 H 1 0.76 0.005 . 1 . . . . . . . . 5745 1
742 . 1 1 79 79 ILE HD13 H 1 0.76 0.005 . 1 . . . . . . . . 5745 1
743 . 1 1 79 79 ILE CD1 C 13 13.9 0.02 . 1 . . . . . . . . 5745 1
744 . 1 1 79 79 ILE C C 13 177.9 0.02 . 1 . . . . . . . . 5745 1
745 . 1 1 80 80 ILE N N 15 120.2 0.02 . 1 . . . . . . . . 5745 1
746 . 1 1 80 80 ILE H H 1 8.55 0.005 . 1 . . . . . . . . 5745 1
747 . 1 1 80 80 ILE CA C 13 60.7 0.02 . 1 . . . . . . . . 5745 1
748 . 1 1 80 80 ILE HA H 1 4.50 0.005 . 1 . . . . . . . . 5745 1
749 . 1 1 80 80 ILE CB C 13 39.4 0.02 . 1 . . . . . . . . 5745 1
750 . 1 1 80 80 ILE HB H 1 1.79 0.005 . 1 . . . . . . . . 5745 1
751 . 1 1 80 80 ILE HG21 H 1 0.67 0.005 . 1 . . . . . . . . 5745 1
752 . 1 1 80 80 ILE HG22 H 1 0.67 0.005 . 1 . . . . . . . . 5745 1
753 . 1 1 80 80 ILE HG23 H 1 0.67 0.005 . 1 . . . . . . . . 5745 1
754 . 1 1 80 80 ILE CG2 C 13 18.4 0.02 . 1 . . . . . . . . 5745 1
755 . 1 1 80 80 ILE CG1 C 13 25.6 0.02 . 1 . . . . . . . . 5745 1
756 . 1 1 80 80 ILE HG12 H 1 0.11 0.005 . 2 . . . . . . . . 5745 1
757 . 1 1 80 80 ILE HG13 H 1 -0.15 0.005 . 2 . . . . . . . . 5745 1
758 . 1 1 80 80 ILE HD11 H 1 -1.20 0.005 . 1 . . . . . . . . 5745 1
759 . 1 1 80 80 ILE HD12 H 1 -1.20 0.005 . 1 . . . . . . . . 5745 1
760 . 1 1 80 80 ILE HD13 H 1 -1.20 0.005 . 1 . . . . . . . . 5745 1
761 . 1 1 80 80 ILE CD1 C 13 12.0 0.02 . 1 . . . . . . . . 5745 1
762 . 1 1 80 80 ILE C C 13 175.8 0.02 . 1 . . . . . . . . 5745 1
763 . 1 1 81 81 GLY N N 15 111.4 0.02 . 1 . . . . . . . . 5745 1
764 . 1 1 81 81 GLY H H 1 7.26 0.005 . 1 . . . . . . . . 5745 1
765 . 1 1 81 81 GLY CA C 13 45.4 0.02 . 1 . . . . . . . . 5745 1
766 . 1 1 81 81 GLY HA2 H 1 4.34 0.005 . 2 . . . . . . . . 5745 1
767 . 1 1 81 81 GLY HA3 H 1 4.00 0.005 . 2 . . . . . . . . 5745 1
768 . 1 1 81 81 GLY C C 13 171.3 0.02 . 1 . . . . . . . . 5745 1
769 . 1 1 82 82 GLU N N 15 119.2 0.02 . 1 . . . . . . . . 5745 1
770 . 1 1 82 82 GLU H H 1 8.95 0.005 . 1 . . . . . . . . 5745 1
771 . 1 1 82 82 GLU CA C 13 54.4 0.02 . 1 . . . . . . . . 5745 1
772 . 1 1 82 82 GLU HA H 1 5.08 0.005 . 1 . . . . . . . . 5745 1
773 . 1 1 82 82 GLU CB C 13 36.7 0.02 . 1 . . . . . . . . 5745 1
774 . 1 1 82 82 GLU HB2 H 1 2.21 0.005 . 1 . . . . . . . . 5745 1
775 . 1 1 82 82 GLU HB3 H 1 2.21 0.005 . 1 . . . . . . . . 5745 1
776 . 1 1 82 82 GLU CG C 13 34.5 0.02 . 1 . . . . . . . . 5745 1
777 . 1 1 82 82 GLU HG2 H 1 2.08 0.005 . 2 . . . . . . . . 5745 1
778 . 1 1 82 82 GLU HG3 H 1 1.64 0.005 . 2 . . . . . . . . 5745 1
779 . 1 1 82 82 GLU C C 13 175.0 0.02 . 1 . . . . . . . . 5745 1
780 . 1 1 83 83 LEU N N 15 123.4 0.02 . 1 . . . . . . . . 5745 1
781 . 1 1 83 83 LEU H H 1 8.84 0.005 . 1 . . . . . . . . 5745 1
782 . 1 1 83 83 LEU CA C 13 54.1 0.02 . 1 . . . . . . . . 5745 1
783 . 1 1 83 83 LEU HA H 1 4.54 0.005 . 1 . . . . . . . . 5745 1
784 . 1 1 83 83 LEU CB C 13 43.2 0.02 . 1 . . . . . . . . 5745 1
785 . 1 1 83 83 LEU HB2 H 1 1.69 0.005 . 2 . . . . . . . . 5745 1
786 . 1 1 83 83 LEU HB3 H 1 1.00 0.005 . 2 . . . . . . . . 5745 1
787 . 1 1 83 83 LEU CG C 13 27.9 0.02 . 1 . . . . . . . . 5745 1
788 . 1 1 83 83 LEU HG H 1 0.89 0.005 . 1 . . . . . . . . 5745 1
789 . 1 1 83 83 LEU HD11 H 1 1.82 0.005 . 2 . . . . . . . . 5745 1
790 . 1 1 83 83 LEU HD12 H 1 1.82 0.005 . 2 . . . . . . . . 5745 1
791 . 1 1 83 83 LEU HD13 H 1 1.82 0.005 . 2 . . . . . . . . 5745 1
792 . 1 1 83 83 LEU HD21 H 1 1.00 0.005 . 2 . . . . . . . . 5745 1
793 . 1 1 83 83 LEU HD22 H 1 1.00 0.005 . 2 . . . . . . . . 5745 1
794 . 1 1 83 83 LEU HD23 H 1 1.00 0.005 . 2 . . . . . . . . 5745 1
795 . 1 1 83 83 LEU CD1 C 13 25.7 0.02 . 1 . . . . . . . . 5745 1
796 . 1 1 83 83 LEU CD2 C 13 24.0 0.02 . 1 . . . . . . . . 5745 1
797 . 1 1 83 83 LEU C C 13 176.7 0.02 . 1 . . . . . . . . 5745 1
798 . 1 1 84 84 HIS N N 15 131.3 0.02 . 1 . . . . . . . . 5745 1
799 . 1 1 84 84 HIS H H 1 9.02 0.005 . 1 . . . . . . . . 5745 1
800 . 1 1 84 84 HIS CA C 13 56.5 0.02 . 1 . . . . . . . . 5745 1
801 . 1 1 84 84 HIS HA H 1 3.69 0.005 . 1 . . . . . . . . 5745 1
802 . 1 1 84 84 HIS CB C 13 31.7 0.02 . 1 . . . . . . . . 5745 1
803 . 1 1 84 84 HIS HB2 H 1 2.77 0.005 . 2 . . . . . . . . 5745 1
804 . 1 1 84 84 HIS HB3 H 1 2.52 0.005 . 2 . . . . . . . . 5745 1
805 . 1 1 84 84 HIS HD1 H 1 7.00 0.005 . 1 . . . . . . . . 5745 1
806 . 1 1 85 85 PRO N N 15 120.4 0.02 . 1 . . . . . . . . 5745 1
807 . 1 1 85 85 PRO CD C 13 49.5 0.02 . 1 . . . . . . . . 5745 1
808 . 1 1 85 85 PRO CA C 13 66.0 0.02 . 1 . . . . . . . . 5745 1
809 . 1 1 85 85 PRO HA H 1 3.61 0.005 . 1 . . . . . . . . 5745 1
810 . 1 1 85 85 PRO CB C 13 32.4 0.02 . 1 . . . . . . . . 5745 1
811 . 1 1 85 85 PRO HB2 H 1 2.15 0.005 . 2 . . . . . . . . 5745 1
812 . 1 1 85 85 PRO HB3 H 1 1.67 0.005 . 2 . . . . . . . . 5745 1
813 . 1 1 85 85 PRO CG C 13 27.2 0.02 . 1 . . . . . . . . 5745 1
814 . 1 1 85 85 PRO HG2 H 1 1.44 0.005 . 2 . . . . . . . . 5745 1
815 . 1 1 85 85 PRO HG3 H 1 1.34 0.005 . 2 . . . . . . . . 5745 1
816 . 1 1 85 85 PRO HD2 H 1 2.12 0.005 . 2 . . . . . . . . 5745 1
817 . 1 1 85 85 PRO HD3 H 1 1.48 0.005 . 2 . . . . . . . . 5745 1
818 . 1 1 86 86 ASP N N 15 121.6 0.02 . 1 . . . . . . . . 5745 1
819 . 1 1 86 86 ASP H H 1 11.03 0.005 . 1 . . . . . . . . 5745 1
820 . 1 1 86 86 ASP CA C 13 56.7 0.02 . 1 . . . . . . . . 5745 1
821 . 1 1 86 86 ASP HA H 1 4.40 0.005 . 1 . . . . . . . . 5745 1
822 . 1 1 86 86 ASP CB C 13 39.7 0.02 . 1 . . . . . . . . 5745 1
823 . 1 1 86 86 ASP HB2 H 1 2.63 0.005 . 2 . . . . . . . . 5745 1
824 . 1 1 86 86 ASP HB3 H 1 2.58 0.005 . 2 . . . . . . . . 5745 1
825 . 1 1 86 86 ASP C C 13 177.3 0.02 . 1 . . . . . . . . 5745 1
826 . 1 1 87 87 ASP N N 15 117.9 0.02 . 1 . . . . . . . . 5745 1
827 . 1 1 87 87 ASP H H 1 8.13 0.005 . 1 . . . . . . . . 5745 1
828 . 1 1 87 87 ASP CA C 13 54.2 0.02 . 1 . . . . . . . . 5745 1
829 . 1 1 87 87 ASP HA H 1 4.92 0.005 . 1 . . . . . . . . 5745 1
830 . 1 1 87 87 ASP CB C 13 42.9 0.02 . 1 . . . . . . . . 5745 1
831 . 1 1 87 87 ASP HB2 H 1 2.92 0.005 . 2 . . . . . . . . 5745 1
832 . 1 1 87 87 ASP HB3 H 1 2.63 0.005 . 2 . . . . . . . . 5745 1
833 . 1 1 87 87 ASP C C 13 177.6 0.02 . 1 . . . . . . . . 5745 1
834 . 1 1 88 88 ARG N N 15 120.6 0.02 . 1 . . . . . . . . 5745 1
835 . 1 1 88 88 ARG H H 1 7.25 0.005 . 1 . . . . . . . . 5745 1
836 . 1 1 88 88 ARG CA C 13 60.2 0.02 . 1 . . . . . . . . 5745 1
837 . 1 1 88 88 ARG HA H 1 3.86 0.005 . 1 . . . . . . . . 5745 1
838 . 1 1 88 88 ARG CB C 13 28.6 0.02 . 1 . . . . . . . . 5745 1
839 . 1 1 88 88 ARG HB2 H 1 1.78 0.005 . 2 . . . . . . . . 5745 1
840 . 1 1 88 88 ARG HB3 H 1 1.57 0.005 . 2 . . . . . . . . 5745 1
841 . 1 1 88 88 ARG HG2 H 1 1.64 0.005 . 1 . . . . . . . . 5745 1
842 . 1 1 88 88 ARG HG3 H 1 1.64 0.005 . 1 . . . . . . . . 5745 1
843 . 1 1 88 88 ARG CD C 13 42.6 0.02 . 1 . . . . . . . . 5745 1
844 . 1 1 88 88 ARG HD2 H 1 2.69 0.005 . 2 . . . . . . . . 5745 1
845 . 1 1 88 88 ARG HD3 H 1 2.12 0.005 . 2 . . . . . . . . 5745 1
846 . 1 1 90 90 LYS N N 15 120.6 0.02 . 1 . . . . . . . . 5745 1
847 . 1 1 90 90 LYS H H 1 7.55 0.005 . 1 . . . . . . . . 5745 1
848 . 1 1 90 90 LYS CA C 13 56.9 0.02 . 1 . . . . . . . . 5745 1
849 . 1 1 90 90 LYS CB C 13 32.5 0.02 . 1 . . . . . . . . 5745 1
850 . 1 1 90 90 LYS C C 13 176.9 0.02 . 1 . . . . . . . . 5745 1
851 . 1 1 91 91 ILE N N 15 119.0 0.02 . 1 . . . . . . . . 5745 1
852 . 1 1 91 91 ILE H H 1 7.78 0.005 . 1 . . . . . . . . 5745 1
853 . 1 1 91 91 ILE CA C 13 59.9 0.02 . 1 . . . . . . . . 5745 1
854 . 1 1 91 91 ILE HA H 1 4.33 0.005 . 1 . . . . . . . . 5745 1
855 . 1 1 91 91 ILE CB C 13 37.9 0.02 . 1 . . . . . . . . 5745 1
856 . 1 1 91 91 ILE HB H 1 2.10 0.005 . 1 . . . . . . . . 5745 1
857 . 1 1 91 91 ILE HG21 H 1 0.81 0.005 . 1 . . . . . . . . 5745 1
858 . 1 1 91 91 ILE HG22 H 1 0.81 0.005 . 1 . . . . . . . . 5745 1
859 . 1 1 91 91 ILE HG23 H 1 0.81 0.005 . 1 . . . . . . . . 5745 1
860 . 1 1 91 91 ILE CG2 C 13 17.8 0.02 . 1 . . . . . . . . 5745 1
861 . 1 1 91 91 ILE CG1 C 13 26.4 0.02 . 1 . . . . . . . . 5745 1
862 . 1 1 91 91 ILE HG12 H 1 1.39 0.005 . 2 . . . . . . . . 5745 1
863 . 1 1 91 91 ILE HG13 H 1 1.30 0.005 . 2 . . . . . . . . 5745 1
864 . 1 1 91 91 ILE HD11 H 1 0.79 0.005 . 1 . . . . . . . . 5745 1
865 . 1 1 91 91 ILE HD12 H 1 0.79 0.005 . 1 . . . . . . . . 5745 1
866 . 1 1 91 91 ILE HD13 H 1 0.79 0.005 . 1 . . . . . . . . 5745 1
867 . 1 1 91 91 ILE CD1 C 13 13.2 0.02 . 1 . . . . . . . . 5745 1
868 . 1 1 91 91 ILE C C 13 175.2 0.02 . 1 . . . . . . . . 5745 1
869 . 1 1 92 92 THR N N 15 126.9 0.02 . 1 . . . . . . . . 5745 1
870 . 1 1 92 92 THR H H 1 8.41 0.005 . 1 . . . . . . . . 5745 1
871 . 1 1 92 92 THR CA C 13 61.8 0.02 . 1 . . . . . . . . 5745 1
872 . 1 1 92 92 THR HA H 1 4.25 0.005 . 1 . . . . . . . . 5745 1
873 . 1 1 92 92 THR CB C 13 69.6 0.02 . 1 . . . . . . . . 5745 1
874 . 1 1 92 92 THR HB H 1 4.06 0.005 . 1 . . . . . . . . 5745 1
875 . 1 1 92 92 THR HG21 H 1 1.16 0.005 . 1 . . . . . . . . 5745 1
876 . 1 1 92 92 THR HG22 H 1 1.16 0.005 . 1 . . . . . . . . 5745 1
877 . 1 1 92 92 THR HG23 H 1 1.16 0.005 . 1 . . . . . . . . 5745 1
878 . 1 1 92 92 THR CG2 C 13 21.3 0.02 . 1 . . . . . . . . 5745 1
879 . 1 1 94 94 PRO N N 15 119.3 0.02 . 1 . . . . . . . . 5745 1
880 . 1 1 94 94 PRO CD C 13 50.5 0.02 . 1 . . . . . . . . 5745 1
881 . 1 1 94 94 PRO CA C 13 63.2 0.02 . 1 . . . . . . . . 5745 1
882 . 1 1 94 94 PRO HA H 1 4.38 0.005 . 1 . . . . . . . . 5745 1
883 . 1 1 94 94 PRO CB C 13 31.9 0.02 . 1 . . . . . . . . 5745 1
884 . 1 1 94 94 PRO C C 13 179.7 0.02 . 1 . . . . . . . . 5745 1
885 . 1 1 95 95 SER N N 15 117.0 0.02 . 1 . . . . . . . . 5745 1
886 . 1 1 95 95 SER H H 1 8.36 0.005 . 1 . . . . . . . . 5745 1
887 . 1 1 95 95 SER CA C 13 57.9 0.02 . 1 . . . . . . . . 5745 1
888 . 1 1 95 95 SER CB C 13 63.3 0.02 . 1 . . . . . . . . 5745 1
889 . 1 1 95 95 SER C C 13 174.6 0.02 . 1 . . . . . . . . 5745 1
890 . 1 1 96 96 GLU N N 15 123.4 0.02 . 1 . . . . . . . . 5745 1
891 . 1 1 96 96 GLU H H 1 8.39 0.005 . 1 . . . . . . . . 5745 1
892 . 1 1 96 96 GLU CA C 13 56.1 0.02 . 1 . . . . . . . . 5745 1
893 . 1 1 96 96 GLU CB C 13 30.0 0.02 . 1 . . . . . . . . 5745 1
894 . 1 1 96 96 GLU C C 13 175.6 0.02 . 1 . . . . . . . . 5745 1
895 . 1 1 97 97 SER N N 15 122.6 0.02 . 1 . . . . . . . . 5745 1
896 . 1 1 97 97 SER H H 1 7.92 0.005 . 1 . . . . . . . . 5745 1
897 . 1 1 97 97 SER CA C 13 59.5 0.02 . 1 . . . . . . . . 5745 1
898 . 1 1 97 97 SER CB C 13 64.4 0.02 . 1 . . . . . . . . 5745 1
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