data_18559
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 18559
_Entry.Title
;
Solution NMR structure of the PHD domain of human MLL5.
Northeast structural genomics consortium target HR6512A.
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2012-06-29
_Entry.Accession_date 2012-06-29
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype SOLUTION
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.Entry_ID
1 Alexander Lemak . . . 18559
2 Adelinda Yee . . . 18559
3 Scott Houliston . . . 18559
4 Maite Garcia . . . 18559
5 Hong Wu . . . 18559
6 Jinrong Min . . . 18559
7 Cheryl Arrowsmith . . . 18559
stop_
loop_
_SG_project.SG_project_ID
_SG_project.Project_name
_SG_project.Full_name_of_center
_SG_project.Initial_of_center
_SG_project.Entry_ID
1 PSI3-Biology 'Northeast Structural Genomics Consortium' . 18559
2 'not applicable' 'Structural Genomics Consortium' . 18559
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'NESG, Northeast structural genomics consortium, SGC, Structural Genomics Consortium' . 18559
'Zinc Finger, PHD domain, MLL5, histon-lysin methyltransferase, transcription,protein binding' . 18559
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 18559
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 298 18559
'15N chemical shifts' 74 18559
'1H chemical shifts' 472 18559
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
2 . . 2014-02-19 2012-06-29 update BMRB 'update entry citation' 18559
1 . . 2012-07-31 2012-06-29 original author 'original release' 18559
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 18560 hs356_22_132 18559
PDB 2LV9 'BMRB Entry Tracking System' 18559
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 18559
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 24130829
_Citation.Full_citation .
_Citation.Title 'Solution NMR structure and histone binding of the PHD domain of human MLL5.'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'PLoS ONE'
_Citation.Journal_name_full 'PloS one'
_Citation.Journal_volume 8
_Citation.Journal_issue 10
_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 e77020
_Citation.Page_last e77020
_Citation.Year 2013
_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 Alexander Lemak . . . 18559 1
2 Adelinda Yee . . . 18559 1
3 Hong Wu . . . 18559 1
4 Damian Yap . . . 18559 1
5 Hong Zeng . . . 18559 1
6 Ludmila Dombrovski . . . 18559 1
7 Scott Houliston . . . 18559 1
8 Samuel Aparicio . . . 18559 1
9 Cheryl Arrowsmith . H. . 18559 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 18559
_Assembly.ID 1
_Assembly.Name MLL5
_Assembly.BMRB_code .
_Assembly.Number_of_components 3
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 MLL5 1 $MLL5 A . yes native no no . . . 18559 1
2 'ZINC ION_1' 2 $entity_ZN B . no native no no . . . 18559 1
3 'ZINC ION_2' 2 $entity_ZN C . no native no no . . . 18559 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 coordination single . 1 MLL5 1 CYS 31 31 SG . 2 'Zinc 1' 2 ZN 1 1 ZN . MLL5 651 CYS SG . 'Zinc 1' 1 ZN ZN 18559 1
2 coordination single . 1 MLL5 1 CYS 33 33 SG . 2 'Zinc 1' 2 ZN 1 1 ZN . MLL5 653 CYS SG . 'Zinc 1' 1 ZN ZN 18559 1
3 coordination single . 1 MLL5 1 CYS 56 56 SG . 2 'Zinc 1' 2 ZN 1 1 ZN . MLL5 676 CYS SG . 'Zinc 1' 1 ZN ZN 18559 1
4 coordination single . 1 MLL5 1 CYS 45 45 SG . 3 'Zinc 2' 2 ZN 1 1 ZN . MLL5 665 CYS SG . 'Zinc 2' 1 ZN ZN 18559 1
5 coordination single . 1 MLL5 1 CYS 48 48 SG . 3 'Zinc 2' 2 ZN 1 1 ZN . MLL5 668 CYS SG . 'Zinc 2' 1 ZN ZN 18559 1
6 coordination single . 1 MLL5 1 CYS 70 70 SG . 3 'Zinc 2' 2 ZN 1 1 ZN . MLL5 690 CYS SG . 'Zinc 2' 1 ZN ZN 18559 1
7 coordination single . 1 MLL5 1 CYS 73 73 SG . 3 'Zinc 2' 2 ZN 1 1 ZN . MLL5 693 CYS SG . 'Zinc 2' 1 ZN ZN 18559 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_MLL5
_Entity.Sf_category entity
_Entity.Sf_framecode MLL5
_Entity.Entry_ID 18559
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name MLL5
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID A
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
MHHHHHHSSGRENLYFQGSE
DGSYGTDVTRCICGFTHDDG
YMICCDKCSVWQHIDCMGID
RQHIPDTYLCERCQPRNLDK
ERAVLLQRRKRENMSDGD
;
_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 no
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 98
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'free and other bound'
_Entity.Src_method man
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 9318.508
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date 2015-11-25
loop_
_Entity_db_link.Ordinal
_Entity_db_link.Author_supplied
_Entity_db_link.Database_code
_Entity_db_link.Accession_code
_Entity_db_link.Entry_mol_code
_Entity_db_link.Entry_mol_name
_Entity_db_link.Entry_experimental_method
_Entity_db_link.Entry_structure_resolution
_Entity_db_link.Entry_relation_type
_Entity_db_link.Entry_details
_Entity_db_link.Chimera_segment_ID
_Entity_db_link.Seq_query_to_submitted_percent
_Entity_db_link.Seq_subject_length
_Entity_db_link.Seq_identity
_Entity_db_link.Seq_positive
_Entity_db_link.Seq_homology_expectation_val
_Entity_db_link.Seq_align_begin
_Entity_db_link.Seq_align_end
_Entity_db_link.Seq_difference_details
_Entity_db_link.Seq_alignment_details
_Entity_db_link.Entry_ID
_Entity_db_link.Entity_ID
1 no PDB 2LV9 . "Solution Nmr Structure Of The Phd Domain Of Human Mll5, Northeast Structural Genomics Consortium Target Hr6512a" . . . . . 100.00 98 100.00 100.00 2.30e-65 . . . . 18559 1
2 no PDB 4L58 . "Crystal Structure Of The Mll5 Phd Finger In Complex With H3k4me3" . . . . . 66.33 69 100.00 100.00 2.45e-39 . . . . 18559 1
3 no DBJ BAE28389 . "unnamed protein product [Mus musculus]" . . . . . 81.63 781 97.50 98.75 2.80e-50 . . . . 18559 1
4 no DBJ BAE35839 . "unnamed protein product [Mus musculus]" . . . . . 81.63 591 98.75 100.00 4.90e-51 . . . . 18559 1
5 no DBJ BAE43262 . "unnamed protein product [Mus musculus]" . . . . . 81.63 377 98.75 100.00 1.12e-52 . . . . 18559 1
6 no DBJ BAE88379 . "unnamed protein product [Macaca fascicularis]" . . . . . 78.57 99 100.00 100.00 1.63e-49 . . . . 18559 1
7 no EMBL CAH93210 . "hypothetical protein [Pongo abelii]" . . . . . 81.63 495 100.00 100.00 1.15e-50 . . . . 18559 1
8 no GB AAD04721 . "unknown [Homo sapiens]" . . . . . 81.63 574 100.00 100.00 1.27e-50 . . . . 18559 1
9 no GB AAF75564 . "HDCMC04P [Homo sapiens]" . . . . . 81.63 453 100.00 100.00 6.46e-51 . . . . 18559 1
10 no GB AAH01296 . "MLL5 protein, partial [Homo sapiens]" . . . . . 81.63 494 100.00 100.00 9.50e-51 . . . . 18559 1
11 no GB AAH36286 . "Mll5 protein, partial [Mus musculus]" . . . . . 81.63 494 98.75 100.00 1.36e-51 . . . . 18559 1
12 no GB AAH62583 . "MLL5 protein [Homo sapiens]" . . . . . 81.63 609 100.00 100.00 3.92e-52 . . . . 18559 1
13 no REF NP_001075920 . "histone-lysine N-methyltransferase 2E [Bos taurus]" . . . . . 81.63 1859 98.75 100.00 8.01e-51 . . . . 18559 1
14 no REF NP_001094321 . "histone-lysine N-methyltransferase 2E [Rattus norvegicus]" . . . . . 81.63 1856 98.75 100.00 1.06e-50 . . . . 18559 1
15 no REF NP_061152 . "histone-lysine N-methyltransferase 2E [Homo sapiens]" . . . . . 81.63 1858 100.00 100.00 2.79e-51 . . . . 18559 1
16 no REF NP_081260 . "histone-lysine N-methyltransferase 2E [Mus musculus]" . . . . . 81.63 1868 98.75 100.00 8.05e-51 . . . . 18559 1
17 no REF NP_891847 . "histone-lysine N-methyltransferase 2E [Homo sapiens]" . . . . . 81.63 1858 100.00 100.00 2.79e-51 . . . . 18559 1
18 no SP Q3UG20 . "RecName: Full=Histone-lysine N-methyltransferase 2E; Short=Lysine N-methyltransferase 2E; AltName: Full=Myeloid/lymphoid or mix" . . . . . 81.63 1868 98.75 100.00 8.05e-51 . . . . 18559 1
19 no SP Q8IZD2 . "RecName: Full=Histone-lysine N-methyltransferase 2E; Short=Lysine N-methyltransferase 2E; AltName: Full=Myeloid/lymphoid or mix" . . . . . 81.63 1858 100.00 100.00 2.79e-51 . . . . 18559 1
20 no TPG DAA30676 . "TPA: myeloid/lymphoid or mixed-lineage leukemia 5 [Bos taurus]" . . . . . 81.63 1859 98.75 100.00 8.01e-51 . . . . 18559 1
stop_
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 1 MET . 18559 1
2 2 HIS . 18559 1
3 3 HIS . 18559 1
4 4 HIS . 18559 1
5 5 HIS . 18559 1
6 6 HIS . 18559 1
7 7 HIS . 18559 1
8 8 SER . 18559 1
9 9 SER . 18559 1
10 10 GLY . 18559 1
11 11 ARG . 18559 1
12 12 GLU . 18559 1
13 13 ASN . 18559 1
14 14 LEU . 18559 1
15 15 TYR . 18559 1
16 16 PHE . 18559 1
17 17 GLN . 18559 1
18 18 GLY . 18559 1
19 19 SER . 18559 1
20 20 GLU . 18559 1
21 21 ASP . 18559 1
22 22 GLY . 18559 1
23 23 SER . 18559 1
24 24 TYR . 18559 1
25 25 GLY . 18559 1
26 26 THR . 18559 1
27 27 ASP . 18559 1
28 28 VAL . 18559 1
29 29 THR . 18559 1
30 30 ARG . 18559 1
31 31 CYS . 18559 1
32 32 ILE . 18559 1
33 33 CYS . 18559 1
34 34 GLY . 18559 1
35 35 PHE . 18559 1
36 36 THR . 18559 1
37 37 HIS . 18559 1
38 38 ASP . 18559 1
39 39 ASP . 18559 1
40 40 GLY . 18559 1
41 41 TYR . 18559 1
42 42 MET . 18559 1
43 43 ILE . 18559 1
44 44 CYS . 18559 1
45 45 CYS . 18559 1
46 46 ASP . 18559 1
47 47 LYS . 18559 1
48 48 CYS . 18559 1
49 49 SER . 18559 1
50 50 VAL . 18559 1
51 51 TRP . 18559 1
52 52 GLN . 18559 1
53 53 HIS . 18559 1
54 54 ILE . 18559 1
55 55 ASP . 18559 1
56 56 CYS . 18559 1
57 57 MET . 18559 1
58 58 GLY . 18559 1
59 59 ILE . 18559 1
60 60 ASP . 18559 1
61 61 ARG . 18559 1
62 62 GLN . 18559 1
63 63 HIS . 18559 1
64 64 ILE . 18559 1
65 65 PRO . 18559 1
66 66 ASP . 18559 1
67 67 THR . 18559 1
68 68 TYR . 18559 1
69 69 LEU . 18559 1
70 70 CYS . 18559 1
71 71 GLU . 18559 1
72 72 ARG . 18559 1
73 73 CYS . 18559 1
74 74 GLN . 18559 1
75 75 PRO . 18559 1
76 76 ARG . 18559 1
77 77 ASN . 18559 1
78 78 LEU . 18559 1
79 79 ASP . 18559 1
80 80 LYS . 18559 1
81 81 GLU . 18559 1
82 82 ARG . 18559 1
83 83 ALA . 18559 1
84 84 VAL . 18559 1
85 85 LEU . 18559 1
86 86 LEU . 18559 1
87 87 GLN . 18559 1
88 88 ARG . 18559 1
89 89 ARG . 18559 1
90 90 LYS . 18559 1
91 91 ARG . 18559 1
92 92 GLU . 18559 1
93 93 ASN . 18559 1
94 94 MET . 18559 1
95 95 SER . 18559 1
96 96 ASP . 18559 1
97 97 GLY . 18559 1
98 98 ASP . 18559 1
stop_
loop_
_Entity_poly_seq.Hetero
_Entity_poly_seq.Mon_ID
_Entity_poly_seq.Num
_Entity_poly_seq.Comp_index_ID
_Entity_poly_seq.Entry_ID
_Entity_poly_seq.Entity_ID
. MET 1 1 18559 1
. HIS 2 2 18559 1
. HIS 3 3 18559 1
. HIS 4 4 18559 1
. HIS 5 5 18559 1
. HIS 6 6 18559 1
. HIS 7 7 18559 1
. SER 8 8 18559 1
. SER 9 9 18559 1
. GLY 10 10 18559 1
. ARG 11 11 18559 1
. GLU 12 12 18559 1
. ASN 13 13 18559 1
. LEU 14 14 18559 1
. TYR 15 15 18559 1
. PHE 16 16 18559 1
. GLN 17 17 18559 1
. GLY 18 18 18559 1
. SER 19 19 18559 1
. GLU 20 20 18559 1
. ASP 21 21 18559 1
. GLY 22 22 18559 1
. SER 23 23 18559 1
. TYR 24 24 18559 1
. GLY 25 25 18559 1
. THR 26 26 18559 1
. ASP 27 27 18559 1
. VAL 28 28 18559 1
. THR 29 29 18559 1
. ARG 30 30 18559 1
. CYS 31 31 18559 1
. ILE 32 32 18559 1
. CYS 33 33 18559 1
. GLY 34 34 18559 1
. PHE 35 35 18559 1
. THR 36 36 18559 1
. HIS 37 37 18559 1
. ASP 38 38 18559 1
. ASP 39 39 18559 1
. GLY 40 40 18559 1
. TYR 41 41 18559 1
. MET 42 42 18559 1
. ILE 43 43 18559 1
. CYS 44 44 18559 1
. CYS 45 45 18559 1
. ASP 46 46 18559 1
. LYS 47 47 18559 1
. CYS 48 48 18559 1
. SER 49 49 18559 1
. VAL 50 50 18559 1
. TRP 51 51 18559 1
. GLN 52 52 18559 1
. HIS 53 53 18559 1
. ILE 54 54 18559 1
. ASP 55 55 18559 1
. CYS 56 56 18559 1
. MET 57 57 18559 1
. GLY 58 58 18559 1
. ILE 59 59 18559 1
. ASP 60 60 18559 1
. ARG 61 61 18559 1
. GLN 62 62 18559 1
. HIS 63 63 18559 1
. ILE 64 64 18559 1
. PRO 65 65 18559 1
. ASP 66 66 18559 1
. THR 67 67 18559 1
. TYR 68 68 18559 1
. LEU 69 69 18559 1
. CYS 70 70 18559 1
. GLU 71 71 18559 1
. ARG 72 72 18559 1
. CYS 73 73 18559 1
. GLN 74 74 18559 1
. PRO 75 75 18559 1
. ARG 76 76 18559 1
. ASN 77 77 18559 1
. LEU 78 78 18559 1
. ASP 79 79 18559 1
. LYS 80 80 18559 1
. GLU 81 81 18559 1
. ARG 82 82 18559 1
. ALA 83 83 18559 1
. VAL 84 84 18559 1
. LEU 85 85 18559 1
. LEU 86 86 18559 1
. GLN 87 87 18559 1
. ARG 88 88 18559 1
. ARG 89 89 18559 1
. LYS 90 90 18559 1
. ARG 91 91 18559 1
. GLU 92 92 18559 1
. ASN 93 93 18559 1
. MET 94 94 18559 1
. SER 95 95 18559 1
. ASP 96 96 18559 1
. GLY 97 97 18559 1
. ASP 98 98 18559 1
stop_
save_
save_entity_ZN
_Entity.Sf_category entity
_Entity.Sf_framecode entity_ZN
_Entity.Entry_ID 18559
_Entity.ID 2
_Entity.BMRB_code ZN
_Entity.Name 'ZINC ION'
_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 .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID ZN
_Entity.Nonpolymer_comp_label $chem_comp_ZN
_Entity.Number_of_monomers .
_Entity.Number_of_nonpolymer_components 1
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID 2
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 65.409
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'ZINC ION' BMRB 18559 2
stop_
loop_
_Entity_systematic_name.Name
_Entity_systematic_name.Naming_system
_Entity_systematic_name.Entry_ID
_Entity_systematic_name.Entity_ID
'ZINC ION' BMRB 18559 2
ZN 'Three letter code' 18559 2
stop_
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 1 ZN $chem_comp_ZN 18559 2
stop_
loop_
_Entity_atom_list.ID
_Entity_atom_list.Comp_index_ID
_Entity_atom_list.Comp_ID
_Entity_atom_list.Atom_ID
_Entity_atom_list.Entry_ID
_Entity_atom_list.Entity_ID
1 1 ZN ZN 18559 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 18559
_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 $MLL5 . 9606 organism . 'Homo sapiens' Humans . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18559 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 18559
_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 $MLL5 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET28b . . . . . . 18559 1
2 2 $entity_ZN . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET28b . . . . . . 18559 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_ZN
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_ZN
_Chem_comp.Entry_ID 18559
_Chem_comp.ID ZN
_Chem_comp.Provenance PDB
_Chem_comp.Name 'ZINC ION'
_Chem_comp.Type NON-POLYMER
_Chem_comp.BMRB_code ZN
_Chem_comp.PDB_code ZN
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2012-04-05
_Chem_comp.Modified_date 2012-04-05
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code ZN
_Chem_comp.Number_atoms_all 1
_Chem_comp.Number_atoms_nh 1
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/Zn/q+2
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 2
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula Zn
_Chem_comp.Formula_weight 65.409
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
InChI=1S/Zn/q+2 InChI InChI 1.03 18559 ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 18559 ZN
[Zn++] SMILES CACTVS 3.341 18559 ZN
[Zn++] SMILES_CANONICAL CACTVS 3.341 18559 ZN
[Zn+2] SMILES ACDLabs 10.04 18559 ZN
[Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 18559 ZN
[Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18559 ZN
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
zinc 'SYSTEMATIC NAME' ACDLabs 10.04 18559 ZN
'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18559 ZN
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
ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 18559 ZN
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 18559
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '90% H2O/10% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 MLL5 '[U-13C; U-15N]' . . 1 $MLL5 . . 0.5 . . mM . . . . 18559 1
2 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 18559 1
3 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 18559 1
4 ZnSO4 'natural abundance' . . . . . . 10 . . uM . . . . 18559 1
5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 18559 1
6 NaN3 'natural abundance' . . . . . . 0.01 . . % . . . . 18559 1
7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18559 1
8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18559 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID 18559
_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
'ionic strength' 300 . mM 18559 1
pH 7.0 . pH 18559 1
pressure 1 . atm 18559 1
temperature 298 . K 18559 1
stop_
save_
############################
# Computer software used #
############################
save_NMRPipe
_Software.Sf_category software
_Software.Sf_framecode NMRPipe
_Software.Entry_ID 18559
_Software.ID 1
_Software.Name NMRPipe
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18559 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 18559 1
stop_
save_
save_SPARKY
_Software.Sf_category software
_Software.Sf_framecode SPARKY
_Software.Entry_ID 18559
_Software.ID 2
_Software.Name SPARKY
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
Goddard . . 18559 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'peak picking' 18559 2
stop_
save_
save_FMC
_Software.Sf_category software
_Software.Sf_framecode FMC
_Software.Entry_ID 18559
_Software.ID 3
_Software.Name FMC
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Lemak,Steren,Llinas, Arrowsmith' . . 18559 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' 18559 3
stop_
save_
save_TALOS
_Software.Sf_category software
_Software.Sf_framecode TALOS
_Software.Entry_ID 18559
_Software.ID 4
_Software.Name TALOS
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Cornilescu, Delaglio and Bax' . . 18559 4
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 18559 4
stop_
save_
save_PSVS
_Software.Sf_category software
_Software.Sf_framecode PSVS
_Software.Entry_ID 18559
_Software.ID 5
_Software.Name PSVS
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bhattacharya and Montelione' . . 18559 5
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
validation 18559 5
stop_
save_
save_CYANA
_Software.Sf_category software
_Software.Sf_framecode CYANA
_Software.Entry_ID 18559
_Software.ID 6
_Software.Name CYANA
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Guntert, Mumenthaler and Wuthrich' . . 18559 6
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 18559 6
stop_
save_
save_CNS
_Software.Sf_category software
_Software.Sf_framecode CNS
_Software.Entry_ID 18559
_Software.ID 7
_Software.Name CNS
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18559 7
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 18559 7
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_1
_NMR_spectrometer.Entry_ID 18559
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_2
_NMR_spectrometer.Entry_ID 18559
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 800
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 18559
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 spectrometer_1 Bruker Avance . 600 . . . 18559 1
2 spectrometer_2 Bruker Avance . 800 . . . 18559 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 18559
_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 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18559 1
2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18559 1
3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18559 1
4 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18559 1
5 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18559 1
6 '3D (H)CCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18559 1
7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18559 1
8 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18559 1
9 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18559 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference_1
_Chem_shift_reference.Entry_ID 18559
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Indirect_shift_ratio_cit_ID
_Chem_shift_ref.Indirect_shift_ratio_cit_label
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Correction_val_cit_ID
_Chem_shift_ref.Correction_val_cit_label
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18559 1
H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18559 1
N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18559 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 18559
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '3D HNCO' . . . 18559 1
2 '3D HNCA' . . . 18559 1
3 '3D CBCA(CO)NH' . . . 18559 1
4 '3D HBHA(CO)NH' . . . 18559 1
5 '3D HCCH-TOCSY' . . . 18559 1
6 '3D (H)CCH-TOCSY' . . . 18559 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 21 21 ASP HA H 1 4.563 0.005 . 1 . . . A 21 ASP HA . 18559 1
2 . 1 1 21 21 ASP HB2 H 1 2.642 0.005 . 2 . . . A 21 ASP HB2 . 18559 1
3 . 1 1 21 21 ASP HB3 H 1 2.642 0.005 . 2 . . . A 21 ASP HB3 . 18559 1
4 . 1 1 21 21 ASP C C 13 176.724 0.05 . 1 . . . A 21 ASP C . 18559 1
5 . 1 1 21 21 ASP CA C 13 54.565 0.05 . 1 . . . A 21 ASP CA . 18559 1
6 . 1 1 21 21 ASP CB C 13 41.190 0.05 . 1 . . . A 21 ASP CB . 18559 1
7 . 1 1 22 22 GLY H H 1 8.210 0.005 . 1 . . . A 22 GLY H . 18559 1
8 . 1 1 22 22 GLY HA2 H 1 3.868 0.005 . 2 . . . A 22 GLY HA2 . 18559 1
9 . 1 1 22 22 GLY HA3 H 1 3.868 0.005 . 2 . . . A 22 GLY HA3 . 18559 1
10 . 1 1 22 22 GLY C C 13 174.109 0.05 . 1 . . . A 22 GLY C . 18559 1
11 . 1 1 22 22 GLY CA C 13 45.276 0.05 . 1 . . . A 22 GLY CA . 18559 1
12 . 1 1 22 22 GLY N N 15 108.824 0.03 . 1 . . . A 22 GLY N . 18559 1
13 . 1 1 23 23 SER H H 1 8.005 0.005 . 1 . . . A 23 SER H . 18559 1
14 . 1 1 23 23 SER N N 15 112.987 0.03 . 1 . . . A 23 SER N . 18559 1
15 . 1 1 26 26 THR HA H 1 4.272 0.005 . 1 . . . A 26 THR HA . 18559 1
16 . 1 1 26 26 THR HB H 1 4.181 0.005 . 1 . . . A 26 THR HB . 18559 1
17 . 1 1 26 26 THR HG21 H 1 1.141 0.005 . 1 . . . A 26 THR HG21 . 18559 1
18 . 1 1 26 26 THR HG22 H 1 1.141 0.005 . 1 . . . A 26 THR HG22 . 18559 1
19 . 1 1 26 26 THR HG23 H 1 1.141 0.005 . 1 . . . A 26 THR HG23 . 18559 1
20 . 1 1 26 26 THR C C 13 174.409 0.05 . 1 . . . A 26 THR C . 18559 1
21 . 1 1 26 26 THR CA C 13 61.865 0.05 . 1 . . . A 26 THR CA . 18559 1
22 . 1 1 26 26 THR CB C 13 69.765 0.05 . 1 . . . A 26 THR CB . 18559 1
23 . 1 1 26 26 THR CG2 C 13 21.590 0.05 . 1 . . . A 26 THR CG2 . 18559 1
24 . 1 1 27 27 ASP H H 1 8.318 0.005 . 1 . . . A 27 ASP H . 18559 1
25 . 1 1 27 27 ASP HA H 1 4.712 0.005 . 1 . . . A 27 ASP HA . 18559 1
26 . 1 1 27 27 ASP HB2 H 1 2.598 0.005 . 2 . . . A 27 ASP HB2 . 18559 1
27 . 1 1 27 27 ASP HB3 H 1 2.522 0.005 . 2 . . . A 27 ASP HB3 . 18559 1
28 . 1 1 27 27 ASP C C 13 175.798 0.05 . 1 . . . A 27 ASP C . 18559 1
29 . 1 1 27 27 ASP CA C 13 54.429 0.05 . 1 . . . A 27 ASP CA . 18559 1
30 . 1 1 27 27 ASP CB C 13 41.299 0.05 . 1 . . . A 27 ASP CB . 18559 1
31 . 1 1 27 27 ASP N N 15 122.453 0.03 . 1 . . . A 27 ASP N . 18559 1
32 . 1 1 28 28 VAL H H 1 8.678 0.005 . 1 . . . A 28 VAL H . 18559 1
33 . 1 1 28 28 VAL HA H 1 4.185 0.005 . 1 . . . A 28 VAL HA . 18559 1
34 . 1 1 28 28 VAL HB H 1 2.153 0.005 . 1 . . . A 28 VAL HB . 18559 1
35 . 1 1 28 28 VAL HG11 H 1 0.844 0.005 . 2 . . . A 28 VAL HG11 . 18559 1
36 . 1 1 28 28 VAL HG12 H 1 0.844 0.005 . 2 . . . A 28 VAL HG12 . 18559 1
37 . 1 1 28 28 VAL HG13 H 1 0.844 0.005 . 2 . . . A 28 VAL HG13 . 18559 1
38 . 1 1 28 28 VAL HG21 H 1 0.887 0.005 . 2 . . . A 28 VAL HG21 . 18559 1
39 . 1 1 28 28 VAL HG22 H 1 0.887 0.005 . 2 . . . A 28 VAL HG22 . 18559 1
40 . 1 1 28 28 VAL HG23 H 1 0.887 0.005 . 2 . . . A 28 VAL HG23 . 18559 1
41 . 1 1 28 28 VAL C C 13 175.117 0.05 . 1 . . . A 28 VAL C . 18559 1
42 . 1 1 28 28 VAL CA C 13 62.165 0.05 . 1 . . . A 28 VAL CA . 18559 1
43 . 1 1 28 28 VAL CB C 13 33.754 0.05 . 1 . . . A 28 VAL CB . 18559 1
44 . 1 1 28 28 VAL CG1 C 13 21.263 0.05 . 2 . . . A 28 VAL CG1 . 18559 1
45 . 1 1 28 28 VAL CG2 C 13 20.828 0.05 . 2 . . . A 28 VAL CG2 . 18559 1
46 . 1 1 28 28 VAL N N 15 121.653 0.03 . 1 . . . A 28 VAL N . 18559 1
47 . 1 1 29 29 THR H H 1 8.270 0.005 . 1 . . . A 29 THR H . 18559 1
48 . 1 1 29 29 THR HA H 1 4.785 0.005 . 1 . . . A 29 THR HA . 18559 1
49 . 1 1 29 29 THR HB H 1 3.800 0.005 . 1 . . . A 29 THR HB . 18559 1
50 . 1 1 29 29 THR HG21 H 1 0.780 0.005 . 1 . . . A 29 THR HG21 . 18559 1
51 . 1 1 29 29 THR HG22 H 1 0.780 0.005 . 1 . . . A 29 THR HG22 . 18559 1
52 . 1 1 29 29 THR HG23 H 1 0.780 0.005 . 1 . . . A 29 THR HG23 . 18559 1
53 . 1 1 29 29 THR C C 13 173.592 0.05 . 1 . . . A 29 THR C . 18559 1
54 . 1 1 29 29 THR CA C 13 61.934 0.05 . 1 . . . A 29 THR CA . 18559 1
55 . 1 1 29 29 THR CB C 13 69.275 0.05 . 1 . . . A 29 THR CB . 18559 1
56 . 1 1 29 29 THR CG2 C 13 20.936 0.05 . 1 . . . A 29 THR CG2 . 18559 1
57 . 1 1 29 29 THR N N 15 122.861 0.03 . 1 . . . A 29 THR N . 18559 1
58 . 1 1 30 30 ARG H H 1 8.674 0.005 . 1 . . . A 30 ARG H . 18559 1
59 . 1 1 30 30 ARG HA H 1 4.215 0.005 . 1 . . . A 30 ARG HA . 18559 1
60 . 1 1 30 30 ARG HB2 H 1 1.865 0.005 . 2 . . . A 30 ARG HB2 . 18559 1
61 . 1 1 30 30 ARG HB3 H 1 1.360 0.005 . 2 . . . A 30 ARG HB3 . 18559 1
62 . 1 1 30 30 ARG HD2 H 1 3.126 0.005 . 2 . . . A 30 ARG HD2 . 18559 1
63 . 1 1 30 30 ARG HD3 H 1 3.126 0.005 . 2 . . . A 30 ARG HD3 . 18559 1
64 . 1 1 30 30 ARG C C 13 171.875 0.05 . 1 . . . A 30 ARG C . 18559 1
65 . 1 1 30 30 ARG CA C 13 56.363 0.05 . 1 . . . A 30 ARG CA . 18559 1
66 . 1 1 30 30 ARG CB C 13 29.627 0.05 . 1 . . . A 30 ARG CB . 18559 1
67 . 1 1 30 30 ARG CD C 13 43.314 0.05 . 1 . . . A 30 ARG CD . 18559 1
68 . 1 1 30 30 ARG N N 15 130.046 0.03 . 1 . . . A 30 ARG N . 18559 1
69 . 1 1 31 31 CYS H H 1 9.699 0.005 . 1 . . . A 31 CYS H . 18559 1
70 . 1 1 31 31 CYS HA H 1 4.685 0.005 . 1 . . . A 31 CYS HA . 18559 1
71 . 1 1 31 31 CYS HB2 H 1 2.468 0.005 . 2 . . . A 31 CYS HB2 . 18559 1
72 . 1 1 31 31 CYS HB3 H 1 3.328 0.005 . 2 . . . A 31 CYS HB3 . 18559 1
73 . 1 1 31 31 CYS C C 13 176.670 0.05 . 1 . . . A 31 CYS C . 18559 1
74 . 1 1 31 31 CYS CA C 13 58.297 0.05 . 1 . . . A 31 CYS CA . 18559 1
75 . 1 1 31 31 CYS CB C 13 31.438 0.05 . 1 . . . A 31 CYS CB . 18559 1
76 . 1 1 31 31 CYS N N 15 129.467 0.03 . 1 . . . A 31 CYS N . 18559 1
77 . 1 1 32 32 ILE H H 1 8.339 0.005 . 1 . . . A 32 ILE H . 18559 1
78 . 1 1 32 32 ILE HA H 1 4.172 0.005 . 1 . . . A 32 ILE HA . 18559 1
79 . 1 1 32 32 ILE HB H 1 1.961 0.005 . 1 . . . A 32 ILE HB . 18559 1
80 . 1 1 32 32 ILE HG12 H 1 1.456 0.005 . 2 . . . A 32 ILE HG12 . 18559 1
81 . 1 1 32 32 ILE HG13 H 1 1.456 0.005 . 2 . . . A 32 ILE HG13 . 18559 1
82 . 1 1 32 32 ILE HG21 H 1 0.948 0.005 . 1 . . . A 32 ILE HG21 . 18559 1
83 . 1 1 32 32 ILE HG22 H 1 0.948 0.005 . 1 . . . A 32 ILE HG22 . 18559 1
84 . 1 1 32 32 ILE HG23 H 1 0.948 0.005 . 1 . . . A 32 ILE HG23 . 18559 1
85 . 1 1 32 32 ILE HD11 H 1 0.812 0.005 . 1 . . . A 32 ILE HD11 . 18559 1
86 . 1 1 32 32 ILE HD12 H 1 0.812 0.005 . 1 . . . A 32 ILE HD12 . 18559 1
87 . 1 1 32 32 ILE HD13 H 1 0.812 0.005 . 1 . . . A 32 ILE HD13 . 18559 1
88 . 1 1 32 32 ILE C C 13 175.689 0.05 . 1 . . . A 32 ILE C . 18559 1
89 . 1 1 32 32 ILE CA C 13 64.153 0.05 . 1 . . . A 32 ILE CA . 18559 1
90 . 1 1 32 32 ILE CB C 13 38.248 0.05 . 1 . . . A 32 ILE CB . 18559 1
91 . 1 1 32 32 ILE CG1 C 13 25.812 0.05 . 1 . . . A 32 ILE CG1 . 18559 1
92 . 1 1 32 32 ILE CG2 C 13 17.559 0.05 . 1 . . . A 32 ILE CG2 . 18559 1
93 . 1 1 32 32 ILE CD1 C 13 15.107 0.05 . 1 . . . A 32 ILE CD1 . 18559 1
94 . 1 1 32 32 ILE N N 15 124.411 0.03 . 1 . . . A 32 ILE N . 18559 1
95 . 1 1 33 33 CYS H H 1 7.551 0.005 . 1 . . . A 33 CYS H . 18559 1
96 . 1 1 33 33 CYS HA H 1 4.357 0.005 . 1 . . . A 33 CYS HA . 18559 1
97 . 1 1 33 33 CYS HB2 H 1 3.098 0.005 . 2 . . . A 33 CYS HB2 . 18559 1
98 . 1 1 33 33 CYS HB3 H 1 3.431 0.005 . 2 . . . A 33 CYS HB3 . 18559 1
99 . 1 1 33 33 CYS C C 13 175.144 0.05 . 1 . . . A 33 CYS C . 18559 1
100 . 1 1 33 33 CYS CA C 13 58.188 0.05 . 1 . . . A 33 CYS CA . 18559 1
101 . 1 1 33 33 CYS CB C 13 31.901 0.05 . 1 . . . A 33 CYS CB . 18559 1
102 . 1 1 33 33 CYS N N 15 118.895 0.03 . 1 . . . A 33 CYS N . 18559 1
103 . 1 1 34 34 GLY H H 1 7.179 0.005 . 1 . . . A 34 GLY H . 18559 1
104 . 1 1 34 34 GLY HA2 H 1 3.840 0.005 . 2 . . . A 34 GLY HA2 . 18559 1
105 . 1 1 34 34 GLY HA3 H 1 3.606 0.005 . 2 . . . A 34 GLY HA3 . 18559 1
106 . 1 1 34 34 GLY C C 13 173.891 0.05 . 1 . . . A 34 GLY C . 18559 1
107 . 1 1 34 34 GLY CA C 13 45.916 0.05 . 1 . . . A 34 GLY CA . 18559 1
108 . 1 1 34 34 GLY N N 15 107.002 0.03 . 1 . . . A 34 GLY N . 18559 1
109 . 1 1 35 35 PHE H H 1 9.044 0.005 . 1 . . . A 35 PHE H . 18559 1
110 . 1 1 35 35 PHE HA H 1 5.116 0.005 . 1 . . . A 35 PHE HA . 18559 1
111 . 1 1 35 35 PHE HB2 H 1 3.541 0.005 . 2 . . . A 35 PHE HB2 . 18559 1
112 . 1 1 35 35 PHE HB3 H 1 3.399 0.005 . 2 . . . A 35 PHE HB3 . 18559 1
113 . 1 1 35 35 PHE HD1 H 1 7.392 0.005 . 3 . . . A 35 PHE HD1 . 18559 1
114 . 1 1 35 35 PHE HD2 H 1 7.392 0.005 . 3 . . . A 35 PHE HD2 . 18559 1
115 . 1 1 35 35 PHE C C 13 178.277 0.05 . 1 . . . A 35 PHE C . 18559 1
116 . 1 1 35 35 PHE CA C 13 57.180 0.05 . 1 . . . A 35 PHE CA . 18559 1
117 . 1 1 35 35 PHE CB C 13 41.272 0.05 . 1 . . . A 35 PHE CB . 18559 1
118 . 1 1 35 35 PHE CD1 C 13 132.234 0.05 . 3 . . . A 35 PHE CD1 . 18559 1
119 . 1 1 35 35 PHE CD2 C 13 132.234 0.05 . 3 . . . A 35 PHE CD2 . 18559 1
120 . 1 1 35 35 PHE N N 15 121.857 0.03 . 1 . . . A 35 PHE N . 18559 1
121 . 1 1 36 36 THR H H 1 8.958 0.005 . 1 . . . A 36 THR H . 18559 1
122 . 1 1 36 36 THR HA H 1 4.429 0.005 . 1 . . . A 36 THR HA . 18559 1
123 . 1 1 36 36 THR HB H 1 4.620 0.005 . 1 . . . A 36 THR HB . 18559 1
124 . 1 1 36 36 THR HG21 H 1 1.099 0.005 . 1 . . . A 36 THR HG21 . 18559 1
125 . 1 1 36 36 THR HG22 H 1 1.099 0.005 . 1 . . . A 36 THR HG22 . 18559 1
126 . 1 1 36 36 THR HG23 H 1 1.099 0.005 . 1 . . . A 36 THR HG23 . 18559 1
127 . 1 1 36 36 THR C C 13 174.245 0.05 . 1 . . . A 36 THR C . 18559 1
128 . 1 1 36 36 THR CA C 13 60.789 0.05 . 1 . . . A 36 THR CA . 18559 1
129 . 1 1 36 36 THR CB C 13 69.071 0.05 . 1 . . . A 36 THR CB . 18559 1
130 . 1 1 36 36 THR CG2 C 13 21.536 0.05 . 1 . . . A 36 THR CG2 . 18559 1
131 . 1 1 36 36 THR N N 15 108.756 0.03 . 1 . . . A 36 THR N . 18559 1
132 . 1 1 37 37 HIS H H 1 7.667 0.005 . 1 . . . A 37 HIS H . 18559 1
133 . 1 1 37 37 HIS HA H 1 4.524 0.005 . 1 . . . A 37 HIS HA . 18559 1
134 . 1 1 37 37 HIS HB2 H 1 3.000 0.005 . 2 . . . A 37 HIS HB2 . 18559 1
135 . 1 1 37 37 HIS HB3 H 1 3.000 0.005 . 2 . . . A 37 HIS HB3 . 18559 1
136 . 1 1 37 37 HIS HD2 H 1 6.355 0.005 . 1 . . . A 37 HIS HD2 . 18559 1
137 . 1 1 37 37 HIS C C 13 173.237 0.05 . 1 . . . A 37 HIS C . 18559 1
138 . 1 1 37 37 HIS CA C 13 55.818 0.05 . 1 . . . A 37 HIS CA . 18559 1
139 . 1 1 37 37 HIS CB C 13 31.330 0.05 . 1 . . . A 37 HIS CB . 18559 1
140 . 1 1 37 37 HIS CD2 C 13 116.675 0.05 . 1 . . . A 37 HIS CD2 . 18559 1
141 . 1 1 37 37 HIS N N 15 118.707 0.03 . 1 . . . A 37 HIS N . 18559 1
142 . 1 1 38 38 ASP H H 1 8.625 0.005 . 1 . . . A 38 ASP H . 18559 1
143 . 1 1 38 38 ASP HA H 1 5.059 0.005 . 1 . . . A 38 ASP HA . 18559 1
144 . 1 1 38 38 ASP HB2 H 1 2.730 0.005 . 2 . . . A 38 ASP HB2 . 18559 1
145 . 1 1 38 38 ASP HB3 H 1 2.444 0.005 . 2 . . . A 38 ASP HB3 . 18559 1
146 . 1 1 38 38 ASP C C 13 177.242 0.05 . 1 . . . A 38 ASP C . 18559 1
147 . 1 1 38 38 ASP CA C 13 52.903 0.05 . 1 . . . A 38 ASP CA . 18559 1
148 . 1 1 38 38 ASP CB C 13 41.190 0.05 . 1 . . . A 38 ASP CB . 18559 1
149 . 1 1 38 38 ASP N N 15 121.670 0.03 . 1 . . . A 38 ASP N . 18559 1
150 . 1 1 39 39 ASP H H 1 7.485 0.005 . 1 . . . A 39 ASP H . 18559 1
151 . 1 1 39 39 ASP HA H 1 4.685 0.005 . 1 . . . A 39 ASP HA . 18559 1
152 . 1 1 39 39 ASP HB2 H 1 3.098 0.005 . 2 . . . A 39 ASP HB2 . 18559 1
153 . 1 1 39 39 ASP HB3 H 1 2.155 0.005 . 2 . . . A 39 ASP HB3 . 18559 1
154 . 1 1 39 39 ASP C C 13 177.078 0.05 . 1 . . . A 39 ASP C . 18559 1
155 . 1 1 39 39 ASP CA C 13 52.631 0.05 . 1 . . . A 39 ASP CA . 18559 1
156 . 1 1 39 39 ASP CB C 13 42.198 0.05 . 1 . . . A 39 ASP CB . 18559 1
157 . 1 1 39 39 ASP N N 15 125.960 0.03 . 1 . . . A 39 ASP N . 18559 1
158 . 1 1 40 40 GLY H H 1 9.106 0.005 . 1 . . . A 40 GLY H . 18559 1
159 . 1 1 40 40 GLY HA2 H 1 3.978 0.005 . 2 . . . A 40 GLY HA2 . 18559 1
160 . 1 1 40 40 GLY HA3 H 1 3.381 0.005 . 2 . . . A 40 GLY HA3 . 18559 1
161 . 1 1 40 40 GLY C C 13 173.810 0.05 . 1 . . . A 40 GLY C . 18559 1
162 . 1 1 40 40 GLY CA C 13 45.031 0.05 . 1 . . . A 40 GLY CA . 18559 1
163 . 1 1 40 40 GLY N N 15 110.058 0.03 . 1 . . . A 40 GLY N . 18559 1
164 . 1 1 41 41 TYR H H 1 8.206 0.005 . 1 . . . A 41 TYR H . 18559 1
165 . 1 1 41 41 TYR HA H 1 4.739 0.005 . 1 . . . A 41 TYR HA . 18559 1
166 . 1 1 41 41 TYR HB2 H 1 2.844 0.005 . 2 . . . A 41 TYR HB2 . 18559 1
167 . 1 1 41 41 TYR HB3 H 1 2.763 0.005 . 2 . . . A 41 TYR HB3 . 18559 1
168 . 1 1 41 41 TYR HD1 H 1 6.914 0.005 . 3 . . . A 41 TYR HD1 . 18559 1
169 . 1 1 41 41 TYR HD2 H 1 6.914 0.005 . 3 . . . A 41 TYR HD2 . 18559 1
170 . 1 1 41 41 TYR HE1 H 1 6.730 0.005 . 3 . . . A 41 TYR HE1 . 18559 1
171 . 1 1 41 41 TYR HE2 H 1 6.730 0.005 . 3 . . . A 41 TYR HE2 . 18559 1
172 . 1 1 41 41 TYR C C 13 174.027 0.05 . 1 . . . A 41 TYR C . 18559 1
173 . 1 1 41 41 TYR CA C 13 57.207 0.05 . 1 . . . A 41 TYR CA . 18559 1
174 . 1 1 41 41 TYR CB C 13 39.392 0.05 . 1 . . . A 41 TYR CB . 18559 1
175 . 1 1 41 41 TYR CD1 C 13 132.998 0.05 . 3 . . . A 41 TYR CD1 . 18559 1
176 . 1 1 41 41 TYR CD2 C 13 132.998 0.05 . 3 . . . A 41 TYR CD2 . 18559 1
177 . 1 1 41 41 TYR CE1 C 13 119.295 0.05 . 3 . . . A 41 TYR CE1 . 18559 1
178 . 1 1 41 41 TYR CE2 C 13 119.295 0.05 . 3 . . . A 41 TYR CE2 . 18559 1
179 . 1 1 41 41 TYR N N 15 121.891 0.03 . 1 . . . A 41 TYR N . 18559 1
180 . 1 1 42 42 MET H H 1 8.733 0.005 . 1 . . . A 42 MET H . 18559 1
181 . 1 1 42 42 MET HA H 1 5.566 0.005 . 1 . . . A 42 MET HA . 18559 1
182 . 1 1 42 42 MET HB2 H 1 1.920 0.005 . 2 . . . A 42 MET HB2 . 18559 1
183 . 1 1 42 42 MET HB3 H 1 2.179 0.005 . 2 . . . A 42 MET HB3 . 18559 1
184 . 1 1 42 42 MET HG2 H 1 2.306 0.005 . 2 . . . A 42 MET HG2 . 18559 1
185 . 1 1 42 42 MET HG3 H 1 2.518 0.005 . 2 . . . A 42 MET HG3 . 18559 1
186 . 1 1 42 42 MET HE1 H 1 1.436 0.005 . 1 . . . A 42 MET HE1 . 18559 1
187 . 1 1 42 42 MET HE2 H 1 1.436 0.005 . 1 . . . A 42 MET HE2 . 18559 1
188 . 1 1 42 42 MET HE3 H 1 1.436 0.005 . 1 . . . A 42 MET HE3 . 18559 1
189 . 1 1 42 42 MET C C 13 174.436 0.05 . 1 . . . A 42 MET C . 18559 1
190 . 1 1 42 42 MET CA C 13 54.156 0.05 . 1 . . . A 42 MET CA . 18559 1
191 . 1 1 42 42 MET CB C 13 35.742 0.05 . 1 . . . A 42 MET CB . 18559 1
192 . 1 1 42 42 MET CG C 13 32.078 0.05 . 1 . . . A 42 MET CG . 18559 1
193 . 1 1 42 42 MET CE C 13 15.584 0.05 . 1 . . . A 42 MET CE . 18559 1
194 . 1 1 42 42 MET N N 15 122.521 0.03 . 1 . . . A 42 MET N . 18559 1
195 . 1 1 43 43 ILE H H 1 9.315 0.005 . 1 . . . A 43 ILE H . 18559 1
196 . 1 1 43 43 ILE HA H 1 4.514 0.005 . 1 . . . A 43 ILE HA . 18559 1
197 . 1 1 43 43 ILE HB H 1 1.130 0.005 . 1 . . . A 43 ILE HB . 18559 1
198 . 1 1 43 43 ILE HG12 H 1 1.268 0.005 . 2 . . . A 43 ILE HG12 . 18559 1
199 . 1 1 43 43 ILE HG13 H 1 0.438 0.005 . 2 . . . A 43 ILE HG13 . 18559 1
200 . 1 1 43 43 ILE HG21 H 1 0.389 0.005 . 1 . . . A 43 ILE HG21 . 18559 1
201 . 1 1 43 43 ILE HG22 H 1 0.389 0.005 . 1 . . . A 43 ILE HG22 . 18559 1
202 . 1 1 43 43 ILE HG23 H 1 0.389 0.005 . 1 . . . A 43 ILE HG23 . 18559 1
203 . 1 1 43 43 ILE HD11 H 1 -0.117 0.005 . 1 . . . A 43 ILE HD11 . 18559 1
204 . 1 1 43 43 ILE HD12 H 1 -0.117 0.005 . 1 . . . A 43 ILE HD12 . 18559 1
205 . 1 1 43 43 ILE HD13 H 1 -0.117 0.005 . 1 . . . A 43 ILE HD13 . 18559 1
206 . 1 1 43 43 ILE C C 13 170.30 0.05 . 1 . . . A 43 ILE C . 18559 1
207 . 1 1 43 43 ILE CA C 13 60.068 0.05 . 1 . . . A 43 ILE CA . 18559 1
208 . 1 1 43 43 ILE CB C 13 42.634 0.05 . 1 . . . A 43 ILE CB . 18559 1
209 . 1 1 43 43 ILE CG1 C 13 28.196 0.05 . 1 . . . A 43 ILE CG1 . 18559 1
210 . 1 1 43 43 ILE CG2 C 13 15.189 0.05 . 1 . . . A 43 ILE CG2 . 18559 1
211 . 1 1 43 43 ILE CD1 C 13 12.737 0.05 . 1 . . . A 43 ILE CD1 . 18559 1
212 . 1 1 43 43 ILE N N 15 121.329 0.03 . 1 . . . A 43 ILE N . 18559 1
213 . 1 1 44 44 CYS H H 1 7.594 0.005 . 1 . . . A 44 CYS H . 18559 1
214 . 1 1 44 44 CYS HA H 1 4.344 0.005 . 1 . . . A 44 CYS HA . 18559 1
215 . 1 1 44 44 CYS HB2 H 1 1.402 0.005 . 2 . . . A 44 CYS HB2 . 18559 1
216 . 1 1 44 44 CYS HB3 H 1 -0.094 0.005 . 2 . . . A 44 CYS HB3 . 18559 1
217 . 1 1 44 44 CYS C C 13 174.218 0.05 . 1 . . . A 44 CYS C . 18559 1
218 . 1 1 44 44 CYS CA C 13 55.954 0.05 . 1 . . . A 44 CYS CA . 18559 1
219 . 1 1 44 44 CYS CB C 13 27.576 0.05 . 1 . . . A 44 CYS CB . 18559 1
220 . 1 1 44 44 CYS N N 15 126.726 0.03 . 1 . . . A 44 CYS N . 18559 1
221 . 1 1 45 45 CYS H H 1 8.866 0.005 . 1 . . . A 45 CYS H . 18559 1
222 . 1 1 45 45 CYS HA H 1 4.271 0.005 . 1 . . . A 45 CYS HA . 18559 1
223 . 1 1 45 45 CYS HB2 H 1 2.676 0.005 . 2 . . . A 45 CYS HB2 . 18559 1
224 . 1 1 45 45 CYS HB3 H 1 3.239 0.005 . 2 . . . A 45 CYS HB3 . 18559 1
225 . 1 1 45 45 CYS C C 13 177.187 0.05 . 1 . . . A 45 CYS C . 18559 1
226 . 1 1 45 45 CYS CA C 13 60.122 0.05 . 1 . . . A 45 CYS CA . 18559 1
227 . 1 1 45 45 CYS CB C 13 31.077 0.05 . 1 . . . A 45 CYS CB . 18559 1
228 . 1 1 45 45 CYS N N 15 129.654 0.03 . 1 . . . A 45 CYS N . 18559 1
229 . 1 1 46 46 ASP H H 1 9.532 0.005 . 1 . . . A 46 ASP H . 18559 1
230 . 1 1 46 46 ASP HA H 1 4.338 0.005 . 1 . . . A 46 ASP HA . 18559 1
231 . 1 1 46 46 ASP HB2 H 1 2.627 0.005 . 2 . . . A 46 ASP HB2 . 18559 1
232 . 1 1 46 46 ASP HB3 H 1 2.550 0.005 . 2 . . . A 46 ASP HB3 . 18559 1
233 . 1 1 46 46 ASP C C 13 175.934 0.05 . 1 . . . A 46 ASP C . 18559 1
234 . 1 1 46 46 ASP CA C 13 57.480 0.05 . 1 . . . A 46 ASP CA . 18559 1
235 . 1 1 46 46 ASP CB C 13 42.511 0.05 . 1 . . . A 46 ASP CB . 18559 1
236 . 1 1 46 46 ASP N N 15 131.136 0.03 . 1 . . . A 46 ASP N . 18559 1
237 . 1 1 47 47 LYS H H 1 8.769 0.005 . 1 . . . A 47 LYS H . 18559 1
238 . 1 1 47 47 LYS HA H 1 4.419 0.005 . 1 . . . A 47 LYS HA . 18559 1
239 . 1 1 47 47 LYS HB2 H 1 1.712 0.005 . 2 . . . A 47 LYS HB2 . 18559 1
240 . 1 1 47 47 LYS HB3 H 1 2.342 0.005 . 2 . . . A 47 LYS HB3 . 18559 1
241 . 1 1 47 47 LYS HG2 H 1 1.267 0.005 . 2 . . . A 47 LYS HG2 . 18559 1
242 . 1 1 47 47 LYS HG3 H 1 1.267 0.005 . 2 . . . A 47 LYS HG3 . 18559 1
243 . 1 1 47 47 LYS HD2 H 1 1.610 0.005 . 2 . . . A 47 LYS HD2 . 18559 1
244 . 1 1 47 47 LYS HD3 H 1 1.704 0.005 . 2 . . . A 47 LYS HD3 . 18559 1
245 . 1 1 47 47 LYS HE2 H 1 2.914 0.005 . 2 . . . A 47 LYS HE2 . 18559 1
246 . 1 1 47 47 LYS HE3 H 1 2.914 0.005 . 2 . . . A 47 LYS HE3 . 18559 1
247 . 1 1 47 47 LYS C C 13 177.351 0.05 . 1 . . . A 47 LYS C . 18559 1
248 . 1 1 47 47 LYS CA C 13 58.406 0.05 . 1 . . . A 47 LYS CA . 18559 1
249 . 1 1 47 47 LYS CB C 13 33.999 0.05 . 1 . . . A 47 LYS CB . 18559 1
250 . 1 1 47 47 LYS CG C 13 25.690 0.05 . 1 . . . A 47 LYS CG . 18559 1
251 . 1 1 47 47 LYS CD C 13 29.191 0.05 . 1 . . . A 47 LYS CD . 18559 1
252 . 1 1 47 47 LYS CE C 13 42.143 0.05 . 1 . . . A 47 LYS CE . 18559 1
253 . 1 1 47 47 LYS N N 15 120.648 0.03 . 1 . . . A 47 LYS N . 18559 1
254 . 1 1 48 48 CYS H H 1 8.454 0.005 . 1 . . . A 48 CYS H . 18559 1
255 . 1 1 48 48 CYS HA H 1 4.859 0.005 . 1 . . . A 48 CYS HA . 18559 1
256 . 1 1 48 48 CYS HB2 H 1 3.148 0.005 . 2 . . . A 48 CYS HB2 . 18559 1
257 . 1 1 48 48 CYS HB3 H 1 2.339 0.005 . 2 . . . A 48 CYS HB3 . 18559 1
258 . 1 1 48 48 CYS C C 13 176.261 0.05 . 1 . . . A 48 CYS C . 18559 1
259 . 1 1 48 48 CYS CA C 13 59.333 0.05 . 1 . . . A 48 CYS CA . 18559 1
260 . 1 1 48 48 CYS CB C 13 31.616 0.05 . 1 . . . A 48 CYS CB . 18559 1
261 . 1 1 48 48 CYS N N 15 119.797 0.03 . 1 . . . A 48 CYS N . 18559 1
262 . 1 1 49 49 SER H H 1 7.473 0.005 . 1 . . . A 49 SER H . 18559 1
263 . 1 1 49 49 SER HA H 1 3.967 0.005 . 1 . . . A 49 SER HA . 18559 1
264 . 1 1 49 49 SER HB2 H 1 4.399 0.005 . 2 . . . A 49 SER HB2 . 18559 1
265 . 1 1 49 49 SER HB3 H 1 4.399 0.005 . 2 . . . A 49 SER HB3 . 18559 1
266 . 1 1 49 49 SER C C 13 173.510 0.05 . 1 . . . A 49 SER C . 18559 1
267 . 1 1 49 49 SER CA C 13 61.539 0.05 . 1 . . . A 49 SER CA . 18559 1
268 . 1 1 49 49 SER CB C 13 60.040 0.05 . 1 . . . A 49 SER CB . 18559 1
269 . 1 1 49 49 SER N N 15 113.429 0.03 . 1 . . . A 49 SER N . 18559 1
270 . 1 1 50 50 VAL H H 1 7.619 0.005 . 1 . . . A 50 VAL H . 18559 1
271 . 1 1 50 50 VAL HA H 1 4.617 0.005 . 1 . . . A 50 VAL HA . 18559 1
272 . 1 1 50 50 VAL HB H 1 2.163 0.005 . 1 . . . A 50 VAL HB . 18559 1
273 . 1 1 50 50 VAL HG11 H 1 1.035 0.005 . 2 . . . A 50 VAL HG11 . 18559 1
274 . 1 1 50 50 VAL HG12 H 1 1.035 0.005 . 2 . . . A 50 VAL HG12 . 18559 1
275 . 1 1 50 50 VAL HG13 H 1 1.035 0.005 . 2 . . . A 50 VAL HG13 . 18559 1
276 . 1 1 50 50 VAL HG21 H 1 0.993 0.005 . 2 . . . A 50 VAL HG21 . 18559 1
277 . 1 1 50 50 VAL HG22 H 1 0.993 0.005 . 2 . . . A 50 VAL HG22 . 18559 1
278 . 1 1 50 50 VAL HG23 H 1 0.993 0.005 . 2 . . . A 50 VAL HG23 . 18559 1
279 . 1 1 50 50 VAL C C 13 174.736 0.05 . 1 . . . A 50 VAL C . 18559 1
280 . 1 1 50 50 VAL CA C 13 61.825 0.05 . 1 . . . A 50 VAL CA . 18559 1
281 . 1 1 50 50 VAL CB C 13 32.936 0.05 . 1 . . . A 50 VAL CB . 18559 1
282 . 1 1 50 50 VAL CG1 C 13 21.890 0.05 . 2 . . . A 50 VAL CG1 . 18559 1
283 . 1 1 50 50 VAL CG2 C 13 19.929 0.05 . 2 . . . A 50 VAL CG2 . 18559 1
284 . 1 1 50 50 VAL N N 15 116.375 0.03 . 1 . . . A 50 VAL N . 18559 1
285 . 1 1 51 51 TRP H H 1 8.888 0.005 . 1 . . . A 51 TRP H . 18559 1
286 . 1 1 51 51 TRP HA H 1 5.068 0.005 . 1 . . . A 51 TRP HA . 18559 1
287 . 1 1 51 51 TRP HB2 H 1 2.998 0.005 . 2 . . . A 51 TRP HB2 . 18559 1
288 . 1 1 51 51 TRP HB3 H 1 2.751 0.005 . 2 . . . A 51 TRP HB3 . 18559 1
289 . 1 1 51 51 TRP HD1 H 1 7.251 0.005 . 1 . . . A 51 TRP HD1 . 18559 1
290 . 1 1 51 51 TRP HE1 H 1 10.263 0.005 . 1 . . . A 51 TRP HE1 . 18559 1
291 . 1 1 51 51 TRP HE3 H 1 7.117 0.005 . 1 . . . A 51 TRP HE3 . 18559 1
292 . 1 1 51 51 TRP HZ2 H 1 7.370 0.005 . 1 . . . A 51 TRP HZ2 . 18559 1
293 . 1 1 51 51 TRP HZ3 H 1 6.766 0.005 . 1 . . . A 51 TRP HZ3 . 18559 1
294 . 1 1 51 51 TRP HH2 H 1 7.035 0.005 . 1 . . . A 51 TRP HH2 . 18559 1
295 . 1 1 51 51 TRP C C 13 176.043 0.05 . 1 . . . A 51 TRP C . 18559 1
296 . 1 1 51 51 TRP CA C 13 56.418 0.05 . 1 . . . A 51 TRP CA . 18559 1
297 . 1 1 51 51 TRP CB C 13 30.172 0.05 . 1 . . . A 51 TRP CB . 18559 1
298 . 1 1 51 51 TRP CD1 C 13 128.085 0.05 . 1 . . . A 51 TRP CD1 . 18559 1
299 . 1 1 51 51 TRP CE3 C 13 120.114 0.05 . 1 . . . A 51 TRP CE3 . 18559 1
300 . 1 1 51 51 TRP CZ2 C 13 115.228 0.05 . 1 . . . A 51 TRP CZ2 . 18559 1
301 . 1 1 51 51 TRP CZ3 C 13 121.097 0.05 . 1 . . . A 51 TRP CZ3 . 18559 1
302 . 1 1 51 51 TRP CH2 C 13 124.427 0.05 . 1 . . . A 51 TRP CH2 . 18559 1
303 . 1 1 51 51 TRP N N 15 121.823 0.03 . 1 . . . A 51 TRP N . 18559 1
304 . 1 1 51 51 TRP NE1 N 15 130.821 0.03 . 1 . . . A 51 TRP NE1 . 18559 1
305 . 1 1 52 52 GLN H H 1 9.266 0.005 . 1 . . . A 52 GLN H . 18559 1
306 . 1 1 52 52 GLN HA H 1 4.406 0.005 . 1 . . . A 52 GLN HA . 18559 1
307 . 1 1 52 52 GLN HB2 H 1 2.514 0.005 . 2 . . . A 52 GLN HB2 . 18559 1
308 . 1 1 52 52 GLN HB3 H 1 1.701 0.005 . 2 . . . A 52 GLN HB3 . 18559 1
309 . 1 1 52 52 GLN HG2 H 1 2.037 0.005 . 2 . . . A 52 GLN HG2 . 18559 1
310 . 1 1 52 52 GLN HG3 H 1 2.457 0.005 . 2 . . . A 52 GLN HG3 . 18559 1
311 . 1 1 52 52 GLN HE21 H 1 8.270 0.005 . 2 . . . A 52 GLN HE21 . 18559 1
312 . 1 1 52 52 GLN HE22 H 1 8.002 0.005 . 2 . . . A 52 GLN HE22 . 18559 1
313 . 1 1 52 52 GLN C C 13 174.599 0.05 . 1 . . . A 52 GLN C . 18559 1
314 . 1 1 52 52 GLN CA C 13 54.102 0.05 . 1 . . . A 52 GLN CA . 18559 1
315 . 1 1 52 52 GLN CB C 13 32.779 0.05 . 1 . . . A 52 GLN CB . 18559 1
316 . 1 1 52 52 GLN CG C 13 35.006 0.05 . 1 . . . A 52 GLN CG . 18559 1
317 . 1 1 52 52 GLN N N 15 116.664 0.03 . 1 . . . A 52 GLN N . 18559 1
318 . 1 1 52 52 GLN NE2 N 15 113.659 0.03 . 1 . . . A 52 GLN NE2 . 18559 1
319 . 1 1 53 53 HIS H H 1 9.159 0.005 . 1 . . . A 53 HIS H . 18559 1
320 . 1 1 53 53 HIS HA H 1 4.931 0.005 . 1 . . . A 53 HIS HA . 18559 1
321 . 1 1 53 53 HIS HB2 H 1 3.740 0.005 . 2 . . . A 53 HIS HB2 . 18559 1
322 . 1 1 53 53 HIS HB3 H 1 4.145 0.005 . 2 . . . A 53 HIS HB3 . 18559 1
323 . 1 1 53 53 HIS HD2 H 1 7.221 0.005 . 1 . . . A 53 HIS HD2 . 18559 1
324 . 1 1 53 53 HIS HE1 H 1 6.916 0.005 . 1 . . . A 53 HIS HE1 . 18559 1
325 . 1 1 53 53 HIS C C 13 176.534 0.05 . 1 . . . A 53 HIS C . 18559 1
326 . 1 1 53 53 HIS CA C 13 57.589 0.05 . 1 . . . A 53 HIS CA . 18559 1
327 . 1 1 53 53 HIS CB C 13 30.335 0.05 . 1 . . . A 53 HIS CB . 18559 1
328 . 1 1 53 53 HIS CD2 C 13 118.367 0.05 . 1 . . . A 53 HIS CD2 . 18559 1
329 . 1 1 53 53 HIS CE1 C 13 137.966 0.05 . 1 . . . A 53 HIS CE1 . 18559 1
330 . 1 1 53 53 HIS N N 15 122.436 0.03 . 1 . . . A 53 HIS N . 18559 1
331 . 1 1 54 54 ILE H H 1 8.850 0.005 . 1 . . . A 54 ILE H . 18559 1
332 . 1 1 54 54 ILE HA H 1 3.272 0.005 . 1 . . . A 54 ILE HA . 18559 1
333 . 1 1 54 54 ILE HB H 1 1.756 0.005 . 1 . . . A 54 ILE HB . 18559 1
334 . 1 1 54 54 ILE HG12 H 1 1.336 0.005 . 2 . . . A 54 ILE HG12 . 18559 1
335 . 1 1 54 54 ILE HG13 H 1 0.726 0.005 . 2 . . . A 54 ILE HG13 . 18559 1
336 . 1 1 54 54 ILE HG21 H 1 0.669 0.005 . 1 . . . A 54 ILE HG21 . 18559 1
337 . 1 1 54 54 ILE HG22 H 1 0.669 0.005 . 1 . . . A 54 ILE HG22 . 18559 1
338 . 1 1 54 54 ILE HG23 H 1 0.669 0.005 . 1 . . . A 54 ILE HG23 . 18559 1
339 . 1 1 54 54 ILE HD11 H 1 0.690 0.005 . 1 . . . A 54 ILE HD11 . 18559 1
340 . 1 1 54 54 ILE HD12 H 1 0.690 0.005 . 1 . . . A 54 ILE HD12 . 18559 1
341 . 1 1 54 54 ILE HD13 H 1 0.690 0.005 . 1 . . . A 54 ILE HD13 . 18559 1
342 . 1 1 54 54 ILE C C 13 177.323 0.05 . 1 . . . A 54 ILE C . 18559 1
343 . 1 1 54 54 ILE CA C 13 66.660 0.05 . 1 . . . A 54 ILE CA . 18559 1
344 . 1 1 54 54 ILE CB C 13 37.840 0.05 . 1 . . . A 54 ILE CB . 18559 1
345 . 1 1 54 54 ILE CG1 C 13 30.907 0.05 . 1 . . . A 54 ILE CG1 . 18559 1
346 . 1 1 54 54 ILE CG2 C 13 16.932 0.05 . 1 . . . A 54 ILE CG2 . 18559 1
347 . 1 1 54 54 ILE CD1 C 13 13.990 0.05 . 1 . . . A 54 ILE CD1 . 18559 1
348 . 1 1 54 54 ILE N N 15 126.794 0.03 . 1 . . . A 54 ILE N . 18559 1
349 . 1 1 55 55 ASP H H 1 9.953 0.005 . 1 . . . A 55 ASP H . 18559 1
350 . 1 1 55 55 ASP HA H 1 4.426 0.005 . 1 . . . A 55 ASP HA . 18559 1
351 . 1 1 55 55 ASP HB2 H 1 2.642 0.005 . 2 . . . A 55 ASP HB2 . 18559 1
352 . 1 1 55 55 ASP HB3 H 1 2.247 0.005 . 2 . . . A 55 ASP HB3 . 18559 1
353 . 1 1 55 55 ASP C C 13 180.347 0.05 . 1 . . . A 55 ASP C . 18559 1
354 . 1 1 55 55 ASP CA C 13 56.935 0.05 . 1 . . . A 55 ASP CA . 18559 1
355 . 1 1 55 55 ASP CB C 13 40.972 0.05 . 1 . . . A 55 ASP CB . 18559 1
356 . 1 1 55 55 ASP N N 15 118.043 0.03 . 1 . . . A 55 ASP N . 18559 1
357 . 1 1 56 56 CYS H H 1 6.866 0.005 . 1 . . . A 56 CYS H . 18559 1
358 . 1 1 56 56 CYS HA H 1 3.766 0.005 . 1 . . . A 56 CYS HA . 18559 1
359 . 1 1 56 56 CYS HB2 H 1 3.101 0.005 . 2 . . . A 56 CYS HB2 . 18559 1
360 . 1 1 56 56 CYS HB3 H 1 2.822 0.005 . 2 . . . A 56 CYS HB3 . 18559 1
361 . 1 1 56 56 CYS C C 13 176.179 0.05 . 1 . . . A 56 CYS C . 18559 1
362 . 1 1 56 56 CYS CA C 13 63.935 0.05 . 1 . . . A 56 CYS CA . 18559 1
363 . 1 1 56 56 CYS CB C 13 31.561 0.05 . 1 . . . A 56 CYS CB . 18559 1
364 . 1 1 56 56 CYS N N 15 119.695 0.03 . 1 . . . A 56 CYS N . 18559 1
365 . 1 1 57 57 MET H H 1 7.164 0.005 . 1 . . . A 57 MET H . 18559 1
366 . 1 1 57 57 MET HA H 1 4.733 0.005 . 1 . . . A 57 MET HA . 18559 1
367 . 1 1 57 57 MET HB2 H 1 2.424 0.005 . 2 . . . A 57 MET HB2 . 18559 1
368 . 1 1 57 57 MET HB3 H 1 1.653 0.005 . 2 . . . A 57 MET HB3 . 18559 1
369 . 1 1 57 57 MET HE1 H 1 1.436 0.005 . 1 . . . A 57 MET HE1 . 18559 1
370 . 1 1 57 57 MET HE2 H 1 1.436 0.005 . 1 . . . A 57 MET HE2 . 18559 1
371 . 1 1 57 57 MET HE3 H 1 1.436 0.005 . 1 . . . A 57 MET HE3 . 18559 1
372 . 1 1 57 57 MET C C 13 177.623 0.05 . 1 . . . A 57 MET C . 18559 1
373 . 1 1 57 57 MET CA C 13 53.012 0.05 . 1 . . . A 57 MET CA . 18559 1
374 . 1 1 57 57 MET CB C 13 28.965 0.05 . 1 . . . A 57 MET CB . 18559 1
375 . 1 1 57 57 MET CE C 13 15.584 0.05 . 1 . . . A 57 MET CE . 18559 1
376 . 1 1 57 57 MET N N 15 111.778 0.03 . 1 . . . A 57 MET N . 18559 1
377 . 1 1 58 58 GLY H H 1 7.579 0.005 . 1 . . . A 58 GLY H . 18559 1
378 . 1 1 58 58 GLY HA2 H 1 3.956 0.005 . 2 . . . A 58 GLY HA2 . 18559 1
379 . 1 1 58 58 GLY HA3 H 1 3.785 0.005 . 2 . . . A 58 GLY HA3 . 18559 1
380 . 1 1 58 58 GLY C C 13 174.409 0.05 . 1 . . . A 58 GLY C . 18559 1
381 . 1 1 58 58 GLY CA C 13 46.311 0.05 . 1 . . . A 58 GLY CA . 18559 1
382 . 1 1 58 58 GLY N N 15 107.054 0.03 . 1 . . . A 58 GLY N . 18559 1
383 . 1 1 59 59 ILE H H 1 7.360 0.005 . 1 . . . A 59 ILE H . 18559 1
384 . 1 1 59 59 ILE HA H 1 3.960 0.005 . 1 . . . A 59 ILE HA . 18559 1
385 . 1 1 59 59 ILE HB H 1 1.674 0.005 . 1 . . . A 59 ILE HB . 18559 1
386 . 1 1 59 59 ILE HG12 H 1 1.294 0.005 . 2 . . . A 59 ILE HG12 . 18559 1
387 . 1 1 59 59 ILE HG13 H 1 1.152 0.005 . 2 . . . A 59 ILE HG13 . 18559 1
388 . 1 1 59 59 ILE HG21 H 1 0.780 0.005 . 1 . . . A 59 ILE HG21 . 18559 1
389 . 1 1 59 59 ILE HG22 H 1 0.780 0.005 . 1 . . . A 59 ILE HG22 . 18559 1
390 . 1 1 59 59 ILE HG23 H 1 0.780 0.005 . 1 . . . A 59 ILE HG23 . 18559 1
391 . 1 1 59 59 ILE HD11 H 1 0.759 0.005 . 1 . . . A 59 ILE HD11 . 18559 1
392 . 1 1 59 59 ILE HD12 H 1 0.759 0.005 . 1 . . . A 59 ILE HD12 . 18559 1
393 . 1 1 59 59 ILE HD13 H 1 0.759 0.005 . 1 . . . A 59 ILE HD13 . 18559 1
394 . 1 1 59 59 ILE C C 13 174.055 0.05 . 1 . . . A 59 ILE C . 18559 1
395 . 1 1 59 59 ILE CA C 13 59.237 0.05 . 1 . . . A 59 ILE CA . 18559 1
396 . 1 1 59 59 ILE CB C 13 38.930 0.05 . 1 . . . A 59 ILE CB . 18559 1
397 . 1 1 59 59 ILE CG1 C 13 27.719 0.05 . 1 . . . A 59 ILE CG1 . 18559 1
398 . 1 1 59 59 ILE CG2 C 13 18.022 0.05 . 1 . . . A 59 ILE CG2 . 18559 1
399 . 1 1 59 59 ILE CD1 C 13 13.173 0.05 . 1 . . . A 59 ILE CD1 . 18559 1
400 . 1 1 59 59 ILE N N 15 121.567 0.03 . 1 . . . A 59 ILE N . 18559 1
401 . 1 1 60 60 ASP H H 1 8.509 0.005 . 1 . . . A 60 ASP H . 18559 1
402 . 1 1 60 60 ASP HA H 1 4.377 0.005 . 1 . . . A 60 ASP HA . 18559 1
403 . 1 1 60 60 ASP HB2 H 1 2.737 0.005 . 2 . . . A 60 ASP HB2 . 18559 1
404 . 1 1 60 60 ASP HB3 H 1 2.601 0.005 . 2 . . . A 60 ASP HB3 . 18559 1
405 . 1 1 60 60 ASP C C 13 177.133 0.05 . 1 . . . A 60 ASP C . 18559 1
406 . 1 1 60 60 ASP CA C 13 53.666 0.05 . 1 . . . A 60 ASP CA . 18559 1
407 . 1 1 60 60 ASP CB C 13 42.607 0.05 . 1 . . . A 60 ASP CB . 18559 1
408 . 1 1 60 60 ASP N N 15 127.807 0.03 . 1 . . . A 60 ASP N . 18559 1
409 . 1 1 61 61 ARG H H 1 8.463 0.005 . 1 . . . A 61 ARG H . 18559 1
410 . 1 1 61 61 ARG HA H 1 3.673 0.005 . 1 . . . A 61 ARG HA . 18559 1
411 . 1 1 61 61 ARG HB2 H 1 1.719 0.005 . 2 . . . A 61 ARG HB2 . 18559 1
412 . 1 1 61 61 ARG HB3 H 1 1.591 0.005 . 2 . . . A 61 ARG HB3 . 18559 1
413 . 1 1 61 61 ARG HG2 H 1 1.661 0.005 . 2 . . . A 61 ARG HG2 . 18559 1
414 . 1 1 61 61 ARG HG3 H 1 1.284 0.005 . 2 . . . A 61 ARG HG3 . 18559 1
415 . 1 1 61 61 ARG HD2 H 1 2.706 0.005 . 2 . . . A 61 ARG HD2 . 18559 1
416 . 1 1 61 61 ARG HD3 H 1 2.440 0.005 . 2 . . . A 61 ARG HD3 . 18559 1
417 . 1 1 61 61 ARG C C 13 177.269 0.05 . 1 . . . A 61 ARG C . 18559 1
418 . 1 1 61 61 ARG CA C 13 59.033 0.05 . 1 . . . A 61 ARG CA . 18559 1
419 . 1 1 61 61 ARG CB C 13 30.975 0.05 . 1 . . . A 61 ARG CB . 18559 1
420 . 1 1 61 61 ARG CG C 13 27.460 0.05 . 1 . . . A 61 ARG CG . 18559 1
421 . 1 1 61 61 ARG CD C 13 43.641 0.05 . 1 . . . A 61 ARG CD . 18559 1
422 . 1 1 61 61 ARG N N 15 124.938 0.03 . 1 . . . A 61 ARG N . 18559 1
423 . 1 1 62 62 GLN H H 1 8.545 0.005 . 1 . . . A 62 GLN H . 18559 1
424 . 1 1 62 62 GLN HA H 1 4.126 0.005 . 1 . . . A 62 GLN HA . 18559 1
425 . 1 1 62 62 GLN HB2 H 1 1.831 0.005 . 2 . . . A 62 GLN HB2 . 18559 1
426 . 1 1 62 62 GLN HB3 H 1 1.724 0.005 . 2 . . . A 62 GLN HB3 . 18559 1
427 . 1 1 62 62 GLN HG2 H 1 2.213 0.005 . 2 . . . A 62 GLN HG2 . 18559 1
428 . 1 1 62 62 GLN HG3 H 1 2.104 0.005 . 2 . . . A 62 GLN HG3 . 18559 1
429 . 1 1 62 62 GLN HE21 H 1 7.521 0.005 . 2 . . . A 62 GLN HE21 . 18559 1
430 . 1 1 62 62 GLN HE22 H 1 6.745 0.005 . 2 . . . A 62 GLN HE22 . 18559 1
431 . 1 1 62 62 GLN C C 13 175.471 0.05 . 1 . . . A 62 GLN C . 18559 1
432 . 1 1 62 62 GLN CA C 13 55.845 0.05 . 1 . . . A 62 GLN CA . 18559 1
433 . 1 1 62 62 GLN CB C 13 29.136 0.05 . 1 . . . A 62 GLN CB . 18559 1
434 . 1 1 62 62 GLN CG C 13 34.516 0.05 . 1 . . . A 62 GLN CG . 18559 1
435 . 1 1 62 62 GLN N N 15 114.298 0.03 . 1 . . . A 62 GLN N . 18559 1
436 . 1 1 62 62 GLN NE2 N 15 112.263 0.03 . 1 . . . A 62 GLN NE2 . 18559 1
437 . 1 1 63 63 HIS H H 1 7.872 0.005 . 1 . . . A 63 HIS H . 18559 1
438 . 1 1 63 63 HIS HA H 1 4.719 0.005 . 1 . . . A 63 HIS HA . 18559 1
439 . 1 1 63 63 HIS HB2 H 1 3.079 0.005 . 2 . . . A 63 HIS HB2 . 18559 1
440 . 1 1 63 63 HIS HB3 H 1 2.644 0.005 . 2 . . . A 63 HIS HB3 . 18559 1
441 . 1 1 63 63 HIS C C 13 173.755 0.05 . 1 . . . A 63 HIS C . 18559 1
442 . 1 1 63 63 HIS CA C 13 54.265 0.05 . 1 . . . A 63 HIS CA . 18559 1
443 . 1 1 63 63 HIS CB C 13 30.715 0.05 . 1 . . . A 63 HIS CB . 18559 1
444 . 1 1 63 63 HIS N N 15 120.597 0.03 . 1 . . . A 63 HIS N . 18559 1
445 . 1 1 64 64 ILE H H 1 8.289 0.005 . 1 . . . A 64 ILE H . 18559 1
446 . 1 1 64 64 ILE HA H 1 3.965 0.005 . 1 . . . A 64 ILE HA . 18559 1
447 . 1 1 64 64 ILE HB H 1 1.720 0.005 . 1 . . . A 64 ILE HB . 18559 1
448 . 1 1 64 64 ILE HG12 H 1 1.595 0.005 . 2 . . . A 64 ILE HG12 . 18559 1
449 . 1 1 64 64 ILE HG13 H 1 0.998 0.005 . 2 . . . A 64 ILE HG13 . 18559 1
450 . 1 1 64 64 ILE HG21 H 1 0.865 0.005 . 1 . . . A 64 ILE HG21 . 18559 1
451 . 1 1 64 64 ILE HG22 H 1 0.865 0.005 . 1 . . . A 64 ILE HG22 . 18559 1
452 . 1 1 64 64 ILE HG23 H 1 0.865 0.005 . 1 . . . A 64 ILE HG23 . 18559 1
453 . 1 1 64 64 ILE HD11 H 1 0.794 0.005 . 1 . . . A 64 ILE HD11 . 18559 1
454 . 1 1 64 64 ILE HD12 H 1 0.794 0.005 . 1 . . . A 64 ILE HD12 . 18559 1
455 . 1 1 64 64 ILE HD13 H 1 0.794 0.005 . 1 . . . A 64 ILE HD13 . 18559 1
456 . 1 1 64 64 ILE CA C 13 59.359 0.05 . 1 . . . A 64 ILE CA . 18559 1
457 . 1 1 64 64 ILE CB C 13 37.757 0.05 . 1 . . . A 64 ILE CB . 18559 1
458 . 1 1 64 64 ILE CG1 C 13 27.950 0.05 . 1 . . . A 64 ILE CG1 . 18559 1
459 . 1 1 64 64 ILE CG2 C 13 16.932 0.05 . 1 . . . A 64 ILE CG2 . 18559 1
460 . 1 1 64 64 ILE CD1 C 13 12.683 0.05 . 1 . . . A 64 ILE CD1 . 18559 1
461 . 1 1 64 64 ILE N N 15 126.352 0.03 . 1 . . . A 64 ILE N . 18559 1
462 . 1 1 65 65 PRO HA H 1 4.528 0.005 . 1 . . . A 65 PRO HA . 18559 1
463 . 1 1 65 65 PRO HB2 H 1 2.331 0.005 . 2 . . . A 65 PRO HB2 . 18559 1
464 . 1 1 65 65 PRO HB3 H 1 2.331 0.005 . 2 . . . A 65 PRO HB3 . 18559 1
465 . 1 1 65 65 PRO HG2 H 1 2.074 0.005 . 2 . . . A 65 PRO HG2 . 18559 1
466 . 1 1 65 65 PRO HG3 H 1 2.215 0.005 . 2 . . . A 65 PRO HG3 . 18559 1
467 . 1 1 65 65 PRO HD2 H 1 3.483 0.005 . 2 . . . A 65 PRO HD2 . 18559 1
468 . 1 1 65 65 PRO HD3 H 1 3.884 0.005 . 2 . . . A 65 PRO HD3 . 18559 1
469 . 1 1 65 65 PRO C C 13 175.853 0.05 . 1 . . . A 65 PRO C . 18559 1
470 . 1 1 65 65 PRO CA C 13 62.682 0.05 . 1 . . . A 65 PRO CA . 18559 1
471 . 1 1 65 65 PRO CB C 13 32.637 0.05 . 1 . . . A 65 PRO CB . 18559 1
472 . 1 1 65 65 PRO CG C 13 27.147 0.05 . 1 . . . A 65 PRO CG . 18559 1
473 . 1 1 65 65 PRO CD C 13 50.956 0.05 . 1 . . . A 65 PRO CD . 18559 1
474 . 1 1 66 66 ASP H H 1 8.425 0.005 . 1 . . . A 66 ASP H . 18559 1
475 . 1 1 66 66 ASP HA H 1 4.358 0.005 . 1 . . . A 66 ASP HA . 18559 1
476 . 1 1 66 66 ASP HB2 H 1 2.655 0.005 . 2 . . . A 66 ASP HB2 . 18559 1
477 . 1 1 66 66 ASP HB3 H 1 2.655 0.005 . 2 . . . A 66 ASP HB3 . 18559 1
478 . 1 1 66 66 ASP C C 13 176.152 0.05 . 1 . . . A 66 ASP C . 18559 1
479 . 1 1 66 66 ASP CA C 13 55.900 0.05 . 1 . . . A 66 ASP CA . 18559 1
480 . 1 1 66 66 ASP CB C 13 41.081 0.05 . 1 . . . A 66 ASP CB . 18559 1
481 . 1 1 66 66 ASP N N 15 118.690 0.03 . 1 . . . A 66 ASP N . 18559 1
482 . 1 1 67 67 THR H H 1 7.523 0.005 . 1 . . . A 67 THR H . 18559 1
483 . 1 1 67 67 THR HA H 1 4.544 0.005 . 1 . . . A 67 THR HA . 18559 1
484 . 1 1 67 67 THR HB H 1 3.984 0.005 . 1 . . . A 67 THR HB . 18559 1
485 . 1 1 67 67 THR HG21 H 1 1.046 0.005 . 1 . . . A 67 THR HG21 . 18559 1
486 . 1 1 67 67 THR HG22 H 1 1.046 0.005 . 1 . . . A 67 THR HG22 . 18559 1
487 . 1 1 67 67 THR HG23 H 1 1.046 0.005 . 1 . . . A 67 THR HG23 . 18559 1
488 . 1 1 67 67 THR C C 13 172.448 0.05 . 1 . . . A 67 THR C . 18559 1
489 . 1 1 67 67 THR CA C 13 60.190 0.05 . 1 . . . A 67 THR CA . 18559 1
490 . 1 1 67 67 THR CB C 13 70.882 0.05 . 1 . . . A 67 THR CB . 18559 1
491 . 1 1 67 67 THR CG2 C 13 21.127 0.05 . 1 . . . A 67 THR CG2 . 18559 1
492 . 1 1 67 67 THR N N 15 111.199 0.03 . 1 . . . A 67 THR N . 18559 1
493 . 1 1 68 68 TYR H H 1 8.734 0.005 . 1 . . . A 68 TYR H . 18559 1
494 . 1 1 68 68 TYR HA H 1 4.297 0.005 . 1 . . . A 68 TYR HA . 18559 1
495 . 1 1 68 68 TYR HB2 H 1 2.714 0.005 . 2 . . . A 68 TYR HB2 . 18559 1
496 . 1 1 68 68 TYR HB3 H 1 2.596 0.005 . 2 . . . A 68 TYR HB3 . 18559 1
497 . 1 1 68 68 TYR HD1 H 1 6.910 0.005 . 3 . . . A 68 TYR HD1 . 18559 1
498 . 1 1 68 68 TYR HD2 H 1 6.910 0.005 . 3 . . . A 68 TYR HD2 . 18559 1
499 . 1 1 68 68 TYR HE1 H 1 6.355 0.005 . 3 . . . A 68 TYR HE1 . 18559 1
500 . 1 1 68 68 TYR HE2 H 1 6.355 0.005 . 3 . . . A 68 TYR HE2 . 18559 1
501 . 1 1 68 68 TYR C C 13 171.821 0.05 . 1 . . . A 68 TYR C . 18559 1
502 . 1 1 68 68 TYR CA C 13 59.114 0.05 . 1 . . . A 68 TYR CA . 18559 1
503 . 1 1 68 68 TYR CB C 13 40.863 0.05 . 1 . . . A 68 TYR CB . 18559 1
504 . 1 1 68 68 TYR CD1 C 13 133.107 0.05 . 3 . . . A 68 TYR CD1 . 18559 1
505 . 1 1 68 68 TYR CD2 C 13 133.107 0.05 . 3 . . . A 68 TYR CD2 . 18559 1
506 . 1 1 68 68 TYR CE1 C 13 116.675 0.05 . 3 . . . A 68 TYR CE1 . 18559 1
507 . 1 1 68 68 TYR CE2 C 13 116.675 0.05 . 3 . . . A 68 TYR CE2 . 18559 1
508 . 1 1 68 68 TYR N N 15 125.228 0.03 . 1 . . . A 68 TYR N . 18559 1
509 . 1 1 69 69 LEU H H 1 6.569 0.005 . 1 . . . A 69 LEU H . 18559 1
510 . 1 1 69 69 LEU HA H 1 5.472 0.005 . 1 . . . A 69 LEU HA . 18559 1
511 . 1 1 69 69 LEU HB2 H 1 1.370 0.005 . 2 . . . A 69 LEU HB2 . 18559 1
512 . 1 1 69 69 LEU HB3 H 1 1.013 0.005 . 2 . . . A 69 LEU HB3 . 18559 1
513 . 1 1 69 69 LEU HG H 1 1.459 0.005 . 1 . . . A 69 LEU HG . 18559 1
514 . 1 1 69 69 LEU HD11 H 1 0.726 0.005 . 2 . . . A 69 LEU HD11 . 18559 1
515 . 1 1 69 69 LEU HD12 H 1 0.726 0.005 . 2 . . . A 69 LEU HD12 . 18559 1
516 . 1 1 69 69 LEU HD13 H 1 0.726 0.005 . 2 . . . A 69 LEU HD13 . 18559 1
517 . 1 1 69 69 LEU HD21 H 1 0.914 0.005 . 2 . . . A 69 LEU HD21 . 18559 1
518 . 1 1 69 69 LEU HD22 H 1 0.914 0.005 . 2 . . . A 69 LEU HD22 . 18559 1
519 . 1 1 69 69 LEU HD23 H 1 0.914 0.005 . 2 . . . A 69 LEU HD23 . 18559 1
520 . 1 1 69 69 LEU C C 13 176.751 0.05 . 1 . . . A 69 LEU C . 18559 1
521 . 1 1 69 69 LEU CA C 13 52.072 0.05 . 1 . . . A 69 LEU CA . 18559 1
522 . 1 1 69 69 LEU CB C 13 46.460 0.05 . 1 . . . A 69 LEU CB . 18559 1
523 . 1 1 69 69 LEU CG C 13 27.365 0.05 . 1 . . . A 69 LEU CG . 18559 1
524 . 1 1 69 69 LEU CD1 C 13 25.785 0.05 . 2 . . . A 69 LEU CD1 . 18559 1
525 . 1 1 69 69 LEU CD2 C 13 25.867 0.05 . 2 . . . A 69 LEU CD2 . 18559 1
526 . 1 1 69 69 LEU N N 15 126.045 0.03 . 1 . . . A 69 LEU N . 18559 1
527 . 1 1 70 70 CYS H H 1 9.530 0.005 . 1 . . . A 70 CYS H . 18559 1
528 . 1 1 70 70 CYS HA H 1 4.542 0.005 . 1 . . . A 70 CYS HA . 18559 1
529 . 1 1 70 70 CYS HB2 H 1 2.513 0.005 . 2 . . . A 70 CYS HB2 . 18559 1
530 . 1 1 70 70 CYS HB3 H 1 3.326 0.005 . 2 . . . A 70 CYS HB3 . 18559 1
531 . 1 1 70 70 CYS C C 13 173.673 0.05 . 1 . . . A 70 CYS C . 18559 1
532 . 1 1 70 70 CYS CA C 13 58.406 0.05 . 1 . . . A 70 CYS CA . 18559 1
533 . 1 1 70 70 CYS CB C 13 30.403 0.05 . 1 . . . A 70 CYS CB . 18559 1
534 . 1 1 70 70 CYS N N 15 123.968 0.03 . 1 . . . A 70 CYS N . 18559 1
535 . 1 1 71 71 GLU H H 1 9.993 0.005 . 1 . . . A 71 GLU H . 18559 1
536 . 1 1 71 71 GLU HA H 1 4.256 0.005 . 1 . . . A 71 GLU HA . 18559 1
537 . 1 1 71 71 GLU HB2 H 1 2.148 0.005 . 2 . . . A 71 GLU HB2 . 18559 1
538 . 1 1 71 71 GLU HB3 H 1 1.668 0.005 . 2 . . . A 71 GLU HB3 . 18559 1
539 . 1 1 71 71 GLU HG2 H 1 2.383 0.005 . 2 . . . A 71 GLU HG2 . 18559 1
540 . 1 1 71 71 GLU HG3 H 1 2.107 0.005 . 2 . . . A 71 GLU HG3 . 18559 1
541 . 1 1 71 71 GLU C C 13 176.179 0.05 . 1 . . . A 71 GLU C . 18559 1
542 . 1 1 71 71 GLU CA C 13 56.826 0.05 . 1 . . . A 71 GLU CA . 18559 1
543 . 1 1 71 71 GLU CB C 13 28.210 0.05 . 1 . . . A 71 GLU CB . 18559 1
544 . 1 1 71 71 GLU CG C 13 35.496 0.05 . 1 . . . A 71 GLU CG . 18559 1
545 . 1 1 71 71 GLU N N 15 122.776 0.03 . 1 . . . A 71 GLU N . 18559 1
546 . 1 1 72 72 ARG H H 1 8.420 0.005 . 1 . . . A 72 ARG H . 18559 1
547 . 1 1 72 72 ARG HA H 1 4.239 0.005 . 1 . . . A 72 ARG HA . 18559 1
548 . 1 1 72 72 ARG HB2 H 1 1.805 0.005 . 2 . . . A 72 ARG HB2 . 18559 1
549 . 1 1 72 72 ARG HB3 H 1 1.732 0.005 . 2 . . . A 72 ARG HB3 . 18559 1
550 . 1 1 72 72 ARG HG2 H 1 1.578 0.005 . 2 . . . A 72 ARG HG2 . 18559 1
551 . 1 1 72 72 ARG HG3 H 1 1.482 0.005 . 2 . . . A 72 ARG HG3 . 18559 1
552 . 1 1 72 72 ARG HD2 H 1 2.970 0.005 . 2 . . . A 72 ARG HD2 . 18559 1
553 . 1 1 72 72 ARG HD3 H 1 2.970 0.005 . 2 . . . A 72 ARG HD3 . 18559 1
554 . 1 1 72 72 ARG C C 13 177.814 0.05 . 1 . . . A 72 ARG C . 18559 1
555 . 1 1 72 72 ARG CA C 13 58.297 0.05 . 1 . . . A 72 ARG CA . 18559 1
556 . 1 1 72 72 ARG CB C 13 30.424 0.05 . 1 . . . A 72 ARG CB . 18559 1
557 . 1 1 72 72 ARG CG C 13 27.896 0.05 . 1 . . . A 72 ARG CG . 18559 1
558 . 1 1 72 72 ARG CD C 13 43.314 0.05 . 1 . . . A 72 ARG CD . 18559 1
559 . 1 1 72 72 ARG N N 15 123.900 0.03 . 1 . . . A 72 ARG N . 18559 1
560 . 1 1 73 73 CYS H H 1 8.246 0.005 . 1 . . . A 73 CYS H . 18559 1
561 . 1 1 73 73 CYS HA H 1 3.820 0.005 . 1 . . . A 73 CYS HA . 18559 1
562 . 1 1 73 73 CYS HB2 H 1 2.635 0.005 . 2 . . . A 73 CYS HB2 . 18559 1
563 . 1 1 73 73 CYS HB3 H 1 2.734 0.005 . 2 . . . A 73 CYS HB3 . 18559 1
564 . 1 1 73 73 CYS C C 13 176.179 0.05 . 1 . . . A 73 CYS C . 18559 1
565 . 1 1 73 73 CYS CA C 13 63.582 0.05 . 1 . . . A 73 CYS CA . 18559 1
566 . 1 1 73 73 CYS CB C 13 30.240 0.05 . 1 . . . A 73 CYS CB . 18559 1
567 . 1 1 73 73 CYS N N 15 124.615 0.03 . 1 . . . A 73 CYS N . 18559 1
568 . 1 1 74 74 GLN H H 1 8.263 0.005 . 1 . . . A 74 GLN H . 18559 1
569 . 1 1 74 74 GLN HA H 1 4.395 0.005 . 1 . . . A 74 GLN HA . 18559 1
570 . 1 1 74 74 GLN HB2 H 1 1.531 0.005 . 2 . . . A 74 GLN HB2 . 18559 1
571 . 1 1 74 74 GLN HB3 H 1 1.639 0.005 . 2 . . . A 74 GLN HB3 . 18559 1
572 . 1 1 74 74 GLN HG2 H 1 2.084 0.005 . 2 . . . A 74 GLN HG2 . 18559 1
573 . 1 1 74 74 GLN HG3 H 1 1.976 0.005 . 2 . . . A 74 GLN HG3 . 18559 1
574 . 1 1 74 74 GLN HE21 H 1 7.367 0.005 . 2 . . . A 74 GLN HE21 . 18559 1
575 . 1 1 74 74 GLN HE22 H 1 6.681 0.005 . 2 . . . A 74 GLN HE22 . 18559 1
576 . 1 1 74 74 GLN CA C 13 53.257 0.05 . 1 . . . A 74 GLN CA . 18559 1
577 . 1 1 74 74 GLN CB C 13 30.525 0.05 . 1 . . . A 74 GLN CB . 18559 1
578 . 1 1 74 74 GLN CG C 13 34.080 0.05 . 1 . . . A 74 GLN CG . 18559 1
579 . 1 1 74 74 GLN N N 15 120.171 0.03 . 1 . . . A 74 GLN N . 18559 1
580 . 1 1 74 74 GLN NE2 N 15 112.127 0.03 . 1 . . . A 74 GLN NE2 . 18559 1
581 . 1 1 75 75 PRO HA H 1 4.620 0.005 . 1 . . . A 75 PRO HA . 18559 1
582 . 1 1 75 75 PRO HB2 H 1 2.199 0.005 . 2 . . . A 75 PRO HB2 . 18559 1
583 . 1 1 75 75 PRO HB3 H 1 1.716 0.005 . 2 . . . A 75 PRO HB3 . 18559 1
584 . 1 1 75 75 PRO HG2 H 1 1.791 0.005 . 2 . . . A 75 PRO HG2 . 18559 1
585 . 1 1 75 75 PRO HG3 H 1 1.948 0.005 . 2 . . . A 75 PRO HG3 . 18559 1
586 . 1 1 75 75 PRO HD2 H 1 3.389 0.005 . 2 . . . A 75 PRO HD2 . 18559 1
587 . 1 1 75 75 PRO HD3 H 1 3.150 0.005 . 2 . . . A 75 PRO HD3 . 18559 1
588 . 1 1 75 75 PRO C C 13 176.316 0.05 . 1 . . . A 75 PRO C . 18559 1
589 . 1 1 75 75 PRO CA C 13 64.126 0.05 . 1 . . . A 75 PRO CA . 18559 1
590 . 1 1 75 75 PRO CB C 13 31.928 0.05 . 1 . . . A 75 PRO CB . 18559 1
591 . 1 1 75 75 PRO CG C 13 27.311 0.05 . 1 . . . A 75 PRO CG . 18559 1
592 . 1 1 75 75 PRO CD C 13 49.988 0.05 . 1 . . . A 75 PRO CD . 18559 1
593 . 1 1 76 76 ARG H H 1 7.612 0.005 . 1 . . . A 76 ARG H . 18559 1
594 . 1 1 76 76 ARG HA H 1 4.494 0.005 . 1 . . . A 76 ARG HA . 18559 1
595 . 1 1 76 76 ARG HB2 H 1 1.948 0.005 . 2 . . . A 76 ARG HB2 . 18559 1
596 . 1 1 76 76 ARG HB3 H 1 1.732 0.005 . 2 . . . A 76 ARG HB3 . 18559 1
597 . 1 1 76 76 ARG HG2 H 1 1.642 0.005 . 2 . . . A 76 ARG HG2 . 18559 1
598 . 1 1 76 76 ARG HG3 H 1 1.192 0.005 . 2 . . . A 76 ARG HG3 . 18559 1
599 . 1 1 76 76 ARG HD2 H 1 3.113 0.005 . 2 . . . A 76 ARG HD2 . 18559 1
600 . 1 1 76 76 ARG HD3 H 1 2.964 0.005 . 2 . . . A 76 ARG HD3 . 18559 1
601 . 1 1 76 76 ARG CA C 13 54.524 0.05 . 1 . . . A 76 ARG CA . 18559 1
602 . 1 1 76 76 ARG CB C 13 30.389 0.05 . 1 . . . A 76 ARG CB . 18559 1
603 . 1 1 76 76 ARG CG C 13 25.322 0.05 . 1 . . . A 76 ARG CG . 18559 1
604 . 1 1 76 76 ARG CD C 13 44.200 0.05 . 1 . . . A 76 ARG CD . 18559 1
605 . 1 1 76 76 ARG N N 15 117.839 0.03 . 1 . . . A 76 ARG N . 18559 1
606 . 1 1 77 77 ASN HA H 1 4.691 0.005 . 1 . . . A 77 ASN HA . 18559 1
607 . 1 1 77 77 ASN HB2 H 1 2.730 0.005 . 2 . . . A 77 ASN HB2 . 18559 1
608 . 1 1 77 77 ASN HB3 H 1 2.678 0.005 . 2 . . . A 77 ASN HB3 . 18559 1
609 . 1 1 77 77 ASN HD21 H 1 6.900 0.005 . 2 . . . A 77 ASN HD21 . 18559 1
610 . 1 1 77 77 ASN HD22 H 1 6.900 0.005 . 2 . . . A 77 ASN HD22 . 18559 1
611 . 1 1 77 77 ASN C C 13 174.572 0.05 . 1 . . . A 77 ASN C . 18559 1
612 . 1 1 77 77 ASN CA C 13 54.021 0.05 . 1 . . . A 77 ASN CA . 18559 1
613 . 1 1 77 77 ASN CB C 13 38.779 0.05 . 1 . . . A 77 ASN CB . 18559 1
614 . 1 1 77 77 ASN ND2 N 15 113.285 0.03 . 1 . . . A 77 ASN ND2 . 18559 1
615 . 1 1 78 78 LEU H H 1 8.216 0.005 . 1 . . . A 78 LEU H . 18559 1
616 . 1 1 78 78 LEU HA H 1 4.608 0.005 . 1 . . . A 78 LEU HA . 18559 1
617 . 1 1 78 78 LEU HB2 H 1 1.559 0.005 . 2 . . . A 78 LEU HB2 . 18559 1
618 . 1 1 78 78 LEU HB3 H 1 1.388 0.005 . 2 . . . A 78 LEU HB3 . 18559 1
619 . 1 1 78 78 LEU HG H 1 1.584 0.005 . 1 . . . A 78 LEU HG . 18559 1
620 . 1 1 78 78 LEU HD11 H 1 0.932 0.005 . 2 . . . A 78 LEU HD11 . 18559 1
621 . 1 1 78 78 LEU HD12 H 1 0.932 0.005 . 2 . . . A 78 LEU HD12 . 18559 1
622 . 1 1 78 78 LEU HD13 H 1 0.932 0.005 . 2 . . . A 78 LEU HD13 . 18559 1
623 . 1 1 78 78 LEU HD21 H 1 0.936 0.005 . 2 . . . A 78 LEU HD21 . 18559 1
624 . 1 1 78 78 LEU HD22 H 1 0.936 0.005 . 2 . . . A 78 LEU HD22 . 18559 1
625 . 1 1 78 78 LEU HD23 H 1 0.936 0.005 . 2 . . . A 78 LEU HD23 . 18559 1
626 . 1 1 78 78 LEU CA C 13 53.706 0.05 . 1 . . . A 78 LEU CA . 18559 1
627 . 1 1 78 78 LEU CB C 13 46.365 0.05 . 1 . . . A 78 LEU CB . 18559 1
628 . 1 1 78 78 LEU CG C 13 27.283 0.05 . 1 . . . A 78 LEU CG . 18559 1
629 . 1 1 78 78 LEU CD1 C 13 27.229 0.05 . 2 . . . A 78 LEU CD1 . 18559 1
630 . 1 1 78 78 LEU CD2 C 13 24.096 0.05 . 2 . . . A 78 LEU CD2 . 18559 1
631 . 1 1 78 78 LEU N N 15 125.841 0.03 . 1 . . . A 78 LEU N . 18559 1
632 . 1 1 79 79 ASP HA H 1 4.739 0.005 . 1 . . . A 79 ASP HA . 18559 1
633 . 1 1 79 79 ASP HB2 H 1 2.500 0.005 . 2 . . . A 79 ASP HB2 . 18559 1
634 . 1 1 79 79 ASP HB3 H 1 2.870 0.005 . 2 . . . A 79 ASP HB3 . 18559 1
635 . 1 1 79 79 ASP C C 13 176.602 0.05 . 1 . . . A 79 ASP C . 18559 1
636 . 1 1 79 79 ASP CA C 13 52.903 0.05 . 1 . . . A 79 ASP CA . 18559 1
637 . 1 1 79 79 ASP CB C 13 40.605 0.05 . 1 . . . A 79 ASP CB . 18559 1
638 . 1 1 80 80 LYS H H 1 8.530 0.005 . 1 . . . A 80 LYS H . 18559 1
639 . 1 1 80 80 LYS HA H 1 3.888 0.005 . 1 . . . A 80 LYS HA . 18559 1
640 . 1 1 80 80 LYS HB2 H 1 1.839 0.005 . 2 . . . A 80 LYS HB2 . 18559 1
641 . 1 1 80 80 LYS HB3 H 1 1.839 0.005 . 2 . . . A 80 LYS HB3 . 18559 1
642 . 1 1 80 80 LYS HG2 H 1 1.529 0.005 . 2 . . . A 80 LYS HG2 . 18559 1
643 . 1 1 80 80 LYS HG3 H 1 1.314 0.005 . 2 . . . A 80 LYS HG3 . 18559 1
644 . 1 1 80 80 LYS HD2 H 1 1.691 0.005 . 2 . . . A 80 LYS HD2 . 18559 1
645 . 1 1 80 80 LYS HD3 H 1 1.691 0.005 . 2 . . . A 80 LYS HD3 . 18559 1
646 . 1 1 80 80 LYS HE2 H 1 2.959 0.005 . 2 . . . A 80 LYS HE2 . 18559 1
647 . 1 1 80 80 LYS HE3 H 1 2.959 0.005 . 2 . . . A 80 LYS HE3 . 18559 1
648 . 1 1 80 80 LYS C C 13 177.432 0.05 . 1 . . . A 80 LYS C . 18559 1
649 . 1 1 80 80 LYS CA C 13 59.822 0.05 . 1 . . . A 80 LYS CA . 18559 1
650 . 1 1 80 80 LYS CB C 13 32.473 0.05 . 1 . . . A 80 LYS CB . 18559 1
651 . 1 1 80 80 LYS CG C 13 25.418 0.05 . 1 . . . A 80 LYS CG . 18559 1
652 . 1 1 80 80 LYS CD C 13 29.640 0.05 . 1 . . . A 80 LYS CD . 18559 1
653 . 1 1 80 80 LYS CE C 13 42.088 0.05 . 1 . . . A 80 LYS CE . 18559 1
654 . 1 1 80 80 LYS N N 15 127.654 0.03 . 1 . . . A 80 LYS N . 18559 1
655 . 1 1 81 81 GLU H H 1 8.239 0.005 . 1 . . . A 81 GLU H . 18559 1
656 . 1 1 81 81 GLU HA H 1 3.963 0.005 . 1 . . . A 81 GLU HA . 18559 1
657 . 1 1 81 81 GLU HB2 H 1 2.114 0.005 . 2 . . . A 81 GLU HB2 . 18559 1
658 . 1 1 81 81 GLU HB3 H 1 2.032 0.005 . 2 . . . A 81 GLU HB3 . 18559 1
659 . 1 1 81 81 GLU HG2 H 1 2.298 0.005 . 2 . . . A 81 GLU HG2 . 18559 1
660 . 1 1 81 81 GLU HG3 H 1 2.298 0.005 . 2 . . . A 81 GLU HG3 . 18559 1
661 . 1 1 81 81 GLU C C 13 179.040 0.05 . 1 . . . A 81 GLU C . 18559 1
662 . 1 1 81 81 GLU CA C 13 59.877 0.05 . 1 . . . A 81 GLU CA . 18559 1
663 . 1 1 81 81 GLU CB C 13 28.892 0.05 . 1 . . . A 81 GLU CB . 18559 1
664 . 1 1 81 81 GLU CG C 13 36.709 0.05 . 1 . . . A 81 GLU CG . 18559 1
665 . 1 1 81 81 GLU N N 15 119.456 0.03 . 1 . . . A 81 GLU N . 18559 1
666 . 1 1 82 82 ARG H H 1 7.811 0.005 . 1 . . . A 82 ARG H . 18559 1
667 . 1 1 82 82 ARG HA H 1 3.911 0.005 . 1 . . . A 82 ARG HA . 18559 1
668 . 1 1 82 82 ARG HB2 H 1 1.819 0.005 . 2 . . . A 82 ARG HB2 . 18559 1
669 . 1 1 82 82 ARG HB3 H 1 1.604 0.005 . 2 . . . A 82 ARG HB3 . 18559 1
670 . 1 1 82 82 ARG HG2 H 1 1.655 0.005 . 2 . . . A 82 ARG HG2 . 18559 1
671 . 1 1 82 82 ARG HG3 H 1 1.439 0.005 . 2 . . . A 82 ARG HG3 . 18559 1
672 . 1 1 82 82 ARG HD2 H 1 3.224 0.005 . 2 . . . A 82 ARG HD2 . 18559 1
673 . 1 1 82 82 ARG HD3 H 1 3.143 0.005 . 2 . . . A 82 ARG HD3 . 18559 1
674 . 1 1 82 82 ARG C C 13 178.086 0.05 . 1 . . . A 82 ARG C . 18559 1
675 . 1 1 82 82 ARG CA C 13 58.760 0.05 . 1 . . . A 82 ARG CA . 18559 1
676 . 1 1 82 82 ARG CB C 13 29.980 0.05 . 1 . . . A 82 ARG CB . 18559 1
677 . 1 1 82 82 ARG CG C 13 27.284 0.05 . 1 . . . A 82 ARG CG . 18559 1
678 . 1 1 82 82 ARG CD C 13 43.314 0.05 . 1 . . . A 82 ARG CD . 18559 1
679 . 1 1 82 82 ARG N N 15 118.929 0.03 . 1 . . . A 82 ARG N . 18559 1
680 . 1 1 83 83 ALA H H 1 7.099 0.005 . 1 . . . A 83 ALA H . 18559 1
681 . 1 1 83 83 ALA HA H 1 4.141 0.005 . 1 . . . A 83 ALA HA . 18559 1
682 . 1 1 83 83 ALA HB1 H 1 1.937 0.005 . 1 . . . A 83 ALA HB1 . 18559 1
683 . 1 1 83 83 ALA HB2 H 1 1.937 0.005 . 1 . . . A 83 ALA HB2 . 18559 1
684 . 1 1 83 83 ALA HB3 H 1 1.937 0.005 . 1 . . . A 83 ALA HB3 . 18559 1
685 . 1 1 83 83 ALA C C 13 178.086 0.05 . 1 . . . A 83 ALA C . 18559 1
686 . 1 1 83 83 ALA CA C 13 55.818 0.05 . 1 . . . A 83 ALA CA . 18559 1
687 . 1 1 83 83 ALA CB C 13 18.308 0.05 . 1 . . . A 83 ALA CB . 18559 1
688 . 1 1 83 83 ALA N N 15 122.283 0.03 . 1 . . . A 83 ALA N . 18559 1
689 . 1 1 84 84 VAL H H 1 8.217 0.005 . 1 . . . A 84 VAL H . 18559 1
690 . 1 1 84 84 VAL HA H 1 3.713 0.005 . 1 . . . A 84 VAL HA . 18559 1
691 . 1 1 84 84 VAL HB H 1 2.148 0.005 . 1 . . . A 84 VAL HB . 18559 1
692 . 1 1 84 84 VAL HG11 H 1 1.021 0.005 . 2 . . . A 84 VAL HG11 . 18559 1
693 . 1 1 84 84 VAL HG12 H 1 1.021 0.005 . 2 . . . A 84 VAL HG12 . 18559 1
694 . 1 1 84 84 VAL HG13 H 1 1.021 0.005 . 2 . . . A 84 VAL HG13 . 18559 1
695 . 1 1 84 84 VAL HG21 H 1 1.196 0.005 . 2 . . . A 84 VAL HG21 . 18559 1
696 . 1 1 84 84 VAL HG22 H 1 1.196 0.005 . 2 . . . A 84 VAL HG22 . 18559 1
697 . 1 1 84 84 VAL HG23 H 1 1.196 0.005 . 2 . . . A 84 VAL HG23 . 18559 1
698 . 1 1 84 84 VAL C C 13 178.359 0.05 . 1 . . . A 84 VAL C . 18559 1
699 . 1 1 84 84 VAL CA C 13 67.272 0.05 . 1 . . . A 84 VAL CA . 18559 1
700 . 1 1 84 84 VAL CB C 13 32.283 0.05 . 1 . . . A 84 VAL CB . 18559 1
701 . 1 1 84 84 VAL CG1 C 13 21.345 0.05 . 2 . . . A 84 VAL CG1 . 18559 1
702 . 1 1 84 84 VAL CG2 C 13 22.516 0.05 . 2 . . . A 84 VAL CG2 . 18559 1
703 . 1 1 84 84 VAL N N 15 116.971 0.03 . 1 . . . A 84 VAL N . 18559 1
704 . 1 1 85 85 LEU H H 1 7.848 0.005 . 1 . . . A 85 LEU H . 18559 1
705 . 1 1 85 85 LEU HA H 1 3.973 0.005 . 1 . . . A 85 LEU HA . 18559 1
706 . 1 1 85 85 LEU HB2 H 1 1.757 0.005 . 2 . . . A 85 LEU HB2 . 18559 1
707 . 1 1 85 85 LEU HB3 H 1 1.573 0.005 . 2 . . . A 85 LEU HB3 . 18559 1
708 . 1 1 85 85 LEU HG H 1 1.745 0.005 . 1 . . . A 85 LEU HG . 18559 1
709 . 1 1 85 85 LEU HD11 H 1 0.872 0.005 . 2 . . . A 85 LEU HD11 . 18559 1
710 . 1 1 85 85 LEU HD12 H 1 0.872 0.005 . 2 . . . A 85 LEU HD12 . 18559 1
711 . 1 1 85 85 LEU HD13 H 1 0.872 0.005 . 2 . . . A 85 LEU HD13 . 18559 1
712 . 1 1 85 85 LEU HD21 H 1 0.857 0.005 . 2 . . . A 85 LEU HD21 . 18559 1
713 . 1 1 85 85 LEU HD22 H 1 0.857 0.005 . 2 . . . A 85 LEU HD22 . 18559 1
714 . 1 1 85 85 LEU HD23 H 1 0.857 0.005 . 2 . . . A 85 LEU HD23 . 18559 1
715 . 1 1 85 85 LEU C C 13 179.775 0.05 . 1 . . . A 85 LEU C . 18559 1
716 . 1 1 85 85 LEU CA C 13 58.351 0.05 . 1 . . . A 85 LEU CA . 18559 1
717 . 1 1 85 85 LEU CB C 13 41.789 0.05 . 1 . . . A 85 LEU CB . 18559 1
718 . 1 1 85 85 LEU CG C 13 27.093 0.05 . 1 . . . A 85 LEU CG . 18559 1
719 . 1 1 85 85 LEU CD1 C 13 24.750 0.05 . 2 . . . A 85 LEU CD1 . 18559 1
720 . 1 1 85 85 LEU CD2 C 13 23.742 0.05 . 2 . . . A 85 LEU CD2 . 18559 1
721 . 1 1 85 85 LEU N N 15 117.703 0.03 . 1 . . . A 85 LEU N . 18559 1
722 . 1 1 86 86 LEU H H 1 8.262 0.005 . 1 . . . A 86 LEU H . 18559 1
723 . 1 1 86 86 LEU HA H 1 4.052 0.005 . 1 . . . A 86 LEU HA . 18559 1
724 . 1 1 86 86 LEU HB2 H 1 1.783 0.005 . 2 . . . A 86 LEU HB2 . 18559 1
725 . 1 1 86 86 LEU HB3 H 1 1.783 0.005 . 2 . . . A 86 LEU HB3 . 18559 1
726 . 1 1 86 86 LEU HD11 H 1 0.813 0.005 . 2 . . . A 86 LEU HD11 . 18559 1
727 . 1 1 86 86 LEU HD12 H 1 0.813 0.005 . 2 . . . A 86 LEU HD12 . 18559 1
728 . 1 1 86 86 LEU HD13 H 1 0.813 0.005 . 2 . . . A 86 LEU HD13 . 18559 1
729 . 1 1 86 86 LEU HD21 H 1 0.806 0.005 . 2 . . . A 86 LEU HD21 . 18559 1
730 . 1 1 86 86 LEU HD22 H 1 0.806 0.005 . 2 . . . A 86 LEU HD22 . 18559 1
731 . 1 1 86 86 LEU HD23 H 1 0.806 0.005 . 2 . . . A 86 LEU HD23 . 18559 1
732 . 1 1 86 86 LEU C C 13 180.320 0.05 . 1 . . . A 86 LEU C . 18559 1
733 . 1 1 86 86 LEU CA C 13 58.297 0.05 . 1 . . . A 86 LEU CA . 18559 1
734 . 1 1 86 86 LEU CB C 13 41.326 0.05 . 1 . . . A 86 LEU CB . 18559 1
735 . 1 1 86 86 LEU CD1 C 13 26.330 0.05 . 2 . . . A 86 LEU CD1 . 18559 1
736 . 1 1 86 86 LEU CD2 C 13 25.867 0.05 . 2 . . . A 86 LEU CD2 . 18559 1
737 . 1 1 86 86 LEU N N 15 120.001 0.03 . 1 . . . A 86 LEU N . 18559 1
738 . 1 1 87 87 GLN H H 1 8.266 0.005 . 1 . . . A 87 GLN H . 18559 1
739 . 1 1 87 87 GLN HA H 1 4.174 0.005 . 1 . . . A 87 GLN HA . 18559 1
740 . 1 1 87 87 GLN HB2 H 1 1.960 0.005 . 2 . . . A 87 GLN HB2 . 18559 1
741 . 1 1 87 87 GLN HB3 H 1 1.750 0.005 . 2 . . . A 87 GLN HB3 . 18559 1
742 . 1 1 87 87 GLN HG2 H 1 2.626 0.005 . 2 . . . A 87 GLN HG2 . 18559 1
743 . 1 1 87 87 GLN HG3 H 1 3.141 0.005 . 2 . . . A 87 GLN HG3 . 18559 1
744 . 1 1 87 87 GLN HE21 H 1 6.937 0.005 . 2 . . . A 87 GLN HE21 . 18559 1
745 . 1 1 87 87 GLN HE22 H 1 6.937 0.005 . 2 . . . A 87 GLN HE22 . 18559 1
746 . 1 1 87 87 GLN C C 13 178.822 0.05 . 1 . . . A 87 GLN C . 18559 1
747 . 1 1 87 87 GLN CA C 13 57.425 0.05 . 1 . . . A 87 GLN CA . 18559 1
748 . 1 1 87 87 GLN CB C 13 28.502 0.05 . 1 . . . A 87 GLN CB . 18559 1
749 . 1 1 87 87 GLN CG C 13 32.663 0.05 . 1 . . . A 87 GLN CG . 18559 1
750 . 1 1 87 87 GLN N N 15 118.980 0.03 . 1 . . . A 87 GLN N . 18559 1
751 . 1 1 87 87 GLN NE2 N 15 110.595 0.03 . 1 . . . A 87 GLN NE2 . 18559 1
752 . 1 1 88 88 ARG H H 1 8.794 0.005 . 1 . . . A 88 ARG H . 18559 1
753 . 1 1 88 88 ARG HA H 1 3.602 0.005 . 1 . . . A 88 ARG HA . 18559 1
754 . 1 1 88 88 ARG HB2 H 1 2.028 0.005 . 2 . . . A 88 ARG HB2 . 18559 1
755 . 1 1 88 88 ARG HB3 H 1 1.883 0.005 . 2 . . . A 88 ARG HB3 . 18559 1
756 . 1 1 88 88 ARG HG2 H 1 1.676 0.005 . 2 . . . A 88 ARG HG2 . 18559 1
757 . 1 1 88 88 ARG HG3 H 1 2.022 0.005 . 2 . . . A 88 ARG HG3 . 18559 1
758 . 1 1 88 88 ARG HD2 H 1 3.185 0.005 . 2 . . . A 88 ARG HD2 . 18559 1
759 . 1 1 88 88 ARG HD3 H 1 3.185 0.005 . 2 . . . A 88 ARG HD3 . 18559 1
760 . 1 1 88 88 ARG C C 13 179.312 0.05 . 1 . . . A 88 ARG C . 18559 1
761 . 1 1 88 88 ARG CA C 13 60.204 0.05 . 1 . . . A 88 ARG CA . 18559 1
762 . 1 1 88 88 ARG CB C 13 30.008 0.05 . 1 . . . A 88 ARG CB . 18559 1
763 . 1 1 88 88 ARG CG C 13 28.019 0.05 . 1 . . . A 88 ARG CG . 18559 1
764 . 1 1 88 88 ARG CD C 13 44.023 0.05 . 1 . . . A 88 ARG CD . 18559 1
765 . 1 1 88 88 ARG N N 15 121.636 0.03 . 1 . . . A 88 ARG N . 18559 1
766 . 1 1 89 89 ARG H H 1 7.542 0.005 . 1 . . . A 89 ARG H . 18559 1
767 . 1 1 89 89 ARG HA H 1 4.017 0.005 . 1 . . . A 89 ARG HA . 18559 1
768 . 1 1 89 89 ARG HB2 H 1 1.846 0.005 . 2 . . . A 89 ARG HB2 . 18559 1
769 . 1 1 89 89 ARG HB3 H 1 1.846 0.005 . 2 . . . A 89 ARG HB3 . 18559 1
770 . 1 1 89 89 ARG HG2 H 1 1.711 0.005 . 2 . . . A 89 ARG HG2 . 18559 1
771 . 1 1 89 89 ARG HG3 H 1 1.601 0.005 . 2 . . . A 89 ARG HG3 . 18559 1
772 . 1 1 89 89 ARG HD2 H 1 3.124 0.005 . 2 . . . A 89 ARG HD2 . 18559 1
773 . 1 1 89 89 ARG HD3 H 1 3.124 0.005 . 2 . . . A 89 ARG HD3 . 18559 1
774 . 1 1 89 89 ARG C C 13 179.067 0.05 . 1 . . . A 89 ARG C . 18559 1
775 . 1 1 89 89 ARG CA C 13 58.787 0.05 . 1 . . . A 89 ARG CA . 18559 1
776 . 1 1 89 89 ARG CB C 13 29.559 0.05 . 1 . . . A 89 ARG CB . 18559 1
777 . 1 1 89 89 ARG CG C 13 27.270 0.05 . 1 . . . A 89 ARG CG . 18559 1
778 . 1 1 89 89 ARG CD C 13 43.423 0.05 . 1 . . . A 89 ARG CD . 18559 1
779 . 1 1 89 89 ARG N N 15 117.550 0.03 . 1 . . . A 89 ARG N . 18559 1
780 . 1 1 90 90 LYS H H 1 7.616 0.005 . 1 . . . A 90 LYS H . 18559 1
781 . 1 1 90 90 LYS HA H 1 3.970 0.005 . 1 . . . A 90 LYS HA . 18559 1
782 . 1 1 90 90 LYS HB2 H 1 1.886 0.005 . 2 . . . A 90 LYS HB2 . 18559 1
783 . 1 1 90 90 LYS HB3 H 1 1.620 0.005 . 2 . . . A 90 LYS HB3 . 18559 1
784 . 1 1 90 90 LYS C C 13 179.258 0.05 . 1 . . . A 90 LYS C . 18559 1
785 . 1 1 90 90 LYS CA C 13 60.204 0.05 . 1 . . . A 90 LYS CA . 18559 1
786 . 1 1 90 90 LYS CB C 13 32.092 0.05 . 1 . . . A 90 LYS CB . 18559 1
787 . 1 1 90 90 LYS N N 15 118.435 0.03 . 1 . . . A 90 LYS N . 18559 1
788 . 1 1 91 91 ARG H H 1 7.892 0.005 . 1 . . . A 91 ARG H . 18559 1
789 . 1 1 91 91 ARG HA H 1 3.725 0.005 . 1 . . . A 91 ARG HA . 18559 1
790 . 1 1 91 91 ARG HB2 H 1 1.695 0.005 . 2 . . . A 91 ARG HB2 . 18559 1
791 . 1 1 91 91 ARG HB3 H 1 1.413 0.005 . 2 . . . A 91 ARG HB3 . 18559 1
792 . 1 1 91 91 ARG HG2 H 1 1.149 0.005 . 2 . . . A 91 ARG HG2 . 18559 1
793 . 1 1 91 91 ARG HG3 H 1 0.990 0.005 . 2 . . . A 91 ARG HG3 . 18559 1
794 . 1 1 91 91 ARG HD2 H 1 2.409 0.005 . 2 . . . A 91 ARG HD2 . 18559 1
795 . 1 1 91 91 ARG HD3 H 1 2.119 0.005 . 2 . . . A 91 ARG HD3 . 18559 1
796 . 1 1 91 91 ARG C C 13 178.113 0.05 . 1 . . . A 91 ARG C . 18559 1
797 . 1 1 91 91 ARG CA C 13 57.752 0.05 . 1 . . . A 91 ARG CA . 18559 1
798 . 1 1 91 91 ARG CB C 13 30.117 0.05 . 1 . . . A 91 ARG CB . 18559 1
799 . 1 1 91 91 ARG CG C 13 26.711 0.05 . 1 . . . A 91 ARG CG . 18559 1
800 . 1 1 91 91 ARG CD C 13 42.810 0.05 . 1 . . . A 91 ARG CD . 18559 1
801 . 1 1 91 91 ARG N N 15 117.754 0.03 . 1 . . . A 91 ARG N . 18559 1
802 . 1 1 92 92 GLU H H 1 7.655 0.005 . 1 . . . A 92 GLU H . 18559 1
803 . 1 1 92 92 GLU HA H 1 4.011 0.005 . 1 . . . A 92 GLU HA . 18559 1
804 . 1 1 92 92 GLU HB2 H 1 1.988 0.005 . 2 . . . A 92 GLU HB2 . 18559 1
805 . 1 1 92 92 GLU HB3 H 1 1.988 0.005 . 2 . . . A 92 GLU HB3 . 18559 1
806 . 1 1 92 92 GLU HG2 H 1 2.359 0.005 . 2 . . . A 92 GLU HG2 . 18559 1
807 . 1 1 92 92 GLU HG3 H 1 2.213 0.005 . 2 . . . A 92 GLU HG3 . 18559 1
808 . 1 1 92 92 GLU C C 13 177.187 0.05 . 1 . . . A 92 GLU C . 18559 1
809 . 1 1 92 92 GLU CA C 13 58.079 0.05 . 1 . . . A 92 GLU CA . 18559 1
810 . 1 1 92 92 GLU CB C 13 29.558 0.05 . 1 . . . A 92 GLU CB . 18559 1
811 . 1 1 92 92 GLU CG C 13 36.205 0.05 . 1 . . . A 92 GLU CG . 18559 1
812 . 1 1 92 92 GLU N N 15 119.082 0.03 . 1 . . . A 92 GLU N . 18559 1
813 . 1 1 93 93 ASN H H 1 7.736 0.005 . 1 . . . A 93 ASN H . 18559 1
814 . 1 1 93 93 ASN HA H 1 4.651 0.005 . 1 . . . A 93 ASN HA . 18559 1
815 . 1 1 93 93 ASN HB2 H 1 2.853 0.005 . 2 . . . A 93 ASN HB2 . 18559 1
816 . 1 1 93 93 ASN HB3 H 1 2.662 0.005 . 2 . . . A 93 ASN HB3 . 18559 1
817 . 1 1 93 93 ASN HD21 H 1 7.508 0.005 . 2 . . . A 93 ASN HD21 . 18559 1
818 . 1 1 93 93 ASN HD22 H 1 6.815 0.005 . 2 . . . A 93 ASN HD22 . 18559 1
819 . 1 1 93 93 ASN C C 13 175.417 0.05 . 1 . . . A 93 ASN C . 18559 1
820 . 1 1 93 93 ASN CA C 13 53.612 0.05 . 1 . . . A 93 ASN CA . 18559 1
821 . 1 1 93 93 ASN CB C 13 38.956 0.05 . 1 . . . A 93 ASN CB . 18559 1
822 . 1 1 93 93 ASN N N 15 116.426 0.03 . 1 . . . A 93 ASN N . 18559 1
823 . 1 1 93 93 ASN ND2 N 15 112.623 0.03 . 1 . . . A 93 ASN ND2 . 18559 1
824 . 1 1 94 94 MET H H 1 7.750 0.005 . 1 . . . A 94 MET H . 18559 1
825 . 1 1 94 94 MET HA H 1 4.349 0.005 . 1 . . . A 94 MET HA . 18559 1
826 . 1 1 94 94 MET HB2 H 1 2.040 0.005 . 2 . . . A 94 MET HB2 . 18559 1
827 . 1 1 94 94 MET HB3 H 1 1.891 0.005 . 2 . . . A 94 MET HB3 . 18559 1
828 . 1 1 94 94 MET HG2 H 1 2.535 0.005 . 2 . . . A 94 MET HG2 . 18559 1
829 . 1 1 94 94 MET HG3 H 1 2.440 0.005 . 2 . . . A 94 MET HG3 . 18559 1
830 . 1 1 94 94 MET CA C 13 56.240 0.05 . 1 . . . A 94 MET CA . 18559 1
831 . 1 1 94 94 MET CB C 13 33.318 0.05 . 1 . . . A 94 MET CB . 18559 1
832 . 1 1 94 94 MET CG C 13 32.091 0.05 . 1 . . . A 94 MET CG . 18559 1
833 . 1 1 94 94 MET N N 15 119.507 0.03 . 1 . . . A 94 MET N . 18559 1
834 . 1 1 97 97 GLY HA2 H 1 3.888 0.005 . 2 . . . A 97 GLY HA2 . 18559 1
835 . 1 1 97 97 GLY HA3 H 1 3.888 0.005 . 2 . . . A 97 GLY HA3 . 18559 1
836 . 1 1 97 97 GLY C C 13 173.946 0.05 . 1 . . . A 97 GLY C . 18559 1
837 . 1 1 97 97 GLY CA C 13 45.494 0.05 . 1 . . . A 97 GLY CA . 18559 1
838 . 1 1 98 98 ASP H H 1 8.191 0.005 . 1 . . . A 98 ASP H . 18559 1
839 . 1 1 98 98 ASP HA H 1 4.642 0.005 . 1 . . . A 98 ASP HA . 18559 1
840 . 1 1 98 98 ASP HB2 H 1 2.706 0.005 . 2 . . . A 98 ASP HB2 . 18559 1
841 . 1 1 98 98 ASP HB3 H 1 2.619 0.005 . 2 . . . A 98 ASP HB3 . 18559 1
842 . 1 1 98 98 ASP CA C 13 54.387 0.05 . 1 . . . A 98 ASP CA . 18559 1
843 . 1 1 98 98 ASP CB C 13 41.312 0.05 . 1 . . . A 98 ASP CB . 18559 1
844 . 1 1 98 98 ASP N N 15 120.563 0.03 . 1 . . . A 98 ASP N . 18559 1
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