data_16778
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 16778
_Entry.Title
;
Solution structure of the CBX7 chromodomain in complex with a H3K27me2 peptide
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2010-03-17
_Entry.Accession_date 2010-03-17
_Entry.Last_release_date 2011-05-26
_Entry.Original_release_date 2011-05-26
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 3.0.9.13
_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 Kyoko Yap . L. . 16778
2 Lei Zeng . . . 16778
3 Ming-Ming Zhou . . . 16778
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
. 'not applicable' 'not applicable' . 16778
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
chromatin-binding . 16778
chromobox . 16778
'histone modification' . 16778
'lysine methylation' . 16778
polycomb . 16778
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 16778
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 308 16778
'15N chemical shifts' 68 16778
'1H chemical shifts' 631 16778
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 . . 2011-05-26 2010-03-17 original author . 16778
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2KVM 'BMRB Entry Tracking System' 16778
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 16778
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 20541999
_Citation.Full_citation .
_Citation.Title 'Molecular interplay of the noncoding RNA ANRIL and methylated histone H3 lysine 27 by polycomb CBX7 in transcriptional silencing of INK4a'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Mol. Cell'
_Citation.Journal_name_full .
_Citation.Journal_volume 38
_Citation.Journal_issue 5
_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 662
_Citation.Page_last 674
_Citation.Year 2010
_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 Kyoko Yap . L. . 16778 1
2 Side Li . . . 16778 1
3 Ana Munoz-Cabello . M. . 16778 1
4 Selina Raguz . . . 16778 1
5 Lei Zeng . . . 16778 1
6 Shiraz Mujtaba . . . 16778 1
7 Jesus Gil . . . 16778 1
8 Martin Walsh . J. . 16778 1
9 Ming-Ming Zhou . . . 16778 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 16778
_Assembly.ID 1
_Assembly.Name 'CBX7/H3K27me2 complex'
_Assembly.BMRB_code .
_Assembly.Number_of_components 2
_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 CBX7_chromodomain 1 $CBX7_chromodomain A . yes native no no . . . 16778 1
2 H3K27me2_peptide 2 $H3K27me2_peptide B . yes native no no . . . 16778 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_CBX7_chromodomain
_Entity.Sf_category entity
_Entity.Sf_framecode CBX7_chromodomain
_Entity.Entry_ID 16778
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name CBX7_chromodomain
_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
;
MELSAIGEQVFAVESIRKKR
VRKGKVEYLVKWKGWPPKYS
TWEPEEHILDPRLVMAYEEK
EERDRASGYRK
;
_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 71
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method man
_Entity.Parent_entity_ID .
_Entity.Fragment chromodomain
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 8555.949
_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 BMRB 15674 . cbx7 . . . . . 78.87 73 100.00 100.00 8.24e-31 . . . . 16778 1
2 no BMRB 17072 . Cbx7 . . . . . 78.87 56 100.00 100.00 2.65e-30 . . . . 16778 1
3 no BMRB 17079 . Cbx7 . . . . . 78.87 56 100.00 100.00 2.65e-30 . . . . 16778 1
4 no PDB 2K1B . "Solution Nmr Structure Of The Chromo Domain Of The Chromobox Protein Homolog 7" . . . . . 78.87 73 100.00 100.00 8.24e-31 . . . . 16778 1
5 no PDB 2KVM . "Solution Structure Of The Cbx7 Chromodomain In Complex With A H3k27me2 Peptide" . . . . . 100.00 74 100.00 100.00 1.15e-41 . . . . 16778 1
6 no PDB 2L12 . "Solution Nmr Structure Of The Chromobox Protein 7 With H3k9me3" . . . . . 78.87 56 100.00 100.00 2.65e-30 . . . . 16778 1
7 no PDB 2L1B . "Solution Nmr Structure Of The Chromobox Protein Cbx7 With H3k27me3" . . . . . 78.87 56 100.00 100.00 2.65e-30 . . . . 16778 1
8 no PDB 4MN3 . "Chromodomain Antagonists That Target The Polycomb-group Methyllysine Reader Protein Chromobox Homolog 7 (cbx7)" . . . . . 78.87 56 100.00 100.00 2.65e-30 . . . . 16778 1
9 no DBJ BAI46775 . "chromobox homolog 7 [synthetic construct]" . . . . . 100.00 251 100.00 100.00 1.10e-40 . . . . 16778 1
10 no GB AAH21398 . "Chromobox homolog 7 [Mus musculus]" . . . . . 100.00 158 100.00 100.00 1.28e-41 . . . . 16778 1
11 no GB AAH51773 . "Chromobox homolog 7 [Homo sapiens]" . . . . . 100.00 251 100.00 100.00 1.29e-40 . . . . 16778 1
12 no GB AAH62392 . "Chromobox homolog 7 [Rattus norvegicus]" . . . . . 100.00 158 98.59 100.00 4.31e-41 . . . . 16778 1
13 no GB AAR26721 . "chromobox 7 [Mus musculus]" . . . . . 100.00 158 100.00 100.00 1.28e-41 . . . . 16778 1
14 no GB AAX94038 . "chromobox-like protein 7 [Bos taurus]" . . . . . 80.28 135 100.00 100.00 5.44e-31 . . . . 16778 1
15 no REF NP_001179547 . "chromobox protein homolog 7 [Bos taurus]" . . . . . 100.00 251 100.00 100.00 9.80e-41 . . . . 16778 1
16 no REF NP_001247702 . "chromobox protein homolog 7 [Macaca mulatta]" . . . . . 100.00 251 100.00 100.00 1.10e-40 . . . . 16778 1
17 no REF NP_659060 . "chromobox protein homolog 7 [Mus musculus]" . . . . . 100.00 158 100.00 100.00 1.28e-41 . . . . 16778 1
18 no REF NP_783640 . "chromobox protein homolog 7 [Homo sapiens]" . . . . . 100.00 251 100.00 100.00 1.10e-40 . . . . 16778 1
19 no REF NP_954548 . "chromobox protein homolog 7 [Rattus norvegicus]" . . . . . 100.00 158 98.59 100.00 4.31e-41 . . . . 16778 1
20 no SP O95931 . "RecName: Full=Chromobox protein homolog 7" . . . . . 100.00 251 100.00 100.00 1.10e-40 . . . . 16778 1
21 no SP P60889 . "RecName: Full=Chromobox protein homolog 7" . . . . . 100.00 158 98.59 100.00 4.31e-41 . . . . 16778 1
22 no SP Q8VDS3 . "RecName: Full=Chromobox protein homolog 7" . . . . . 100.00 158 100.00 100.00 1.28e-41 . . . . 16778 1
23 no TPG DAA29144 . "TPA: chromobox homolog 7 [Bos taurus]" . . . . . 100.00 251 100.00 100.00 9.80e-41 . . . . 16778 1
stop_
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . MET . 16778 1
2 . GLU . 16778 1
3 . LEU . 16778 1
4 . SER . 16778 1
5 . ALA . 16778 1
6 . ILE . 16778 1
7 . GLY . 16778 1
8 . GLU . 16778 1
9 . GLN . 16778 1
10 . VAL . 16778 1
11 . PHE . 16778 1
12 . ALA . 16778 1
13 . VAL . 16778 1
14 . GLU . 16778 1
15 . SER . 16778 1
16 . ILE . 16778 1
17 . ARG . 16778 1
18 . LYS . 16778 1
19 . LYS . 16778 1
20 . ARG . 16778 1
21 . VAL . 16778 1
22 . ARG . 16778 1
23 . LYS . 16778 1
24 . GLY . 16778 1
25 . LYS . 16778 1
26 . VAL . 16778 1
27 . GLU . 16778 1
28 . TYR . 16778 1
29 . LEU . 16778 1
30 . VAL . 16778 1
31 . LYS . 16778 1
32 . TRP . 16778 1
33 . LYS . 16778 1
34 . GLY . 16778 1
35 . TRP . 16778 1
36 . PRO . 16778 1
37 . PRO . 16778 1
38 . LYS . 16778 1
39 . TYR . 16778 1
40 . SER . 16778 1
41 . THR . 16778 1
42 . TRP . 16778 1
43 . GLU . 16778 1
44 . PRO . 16778 1
45 . GLU . 16778 1
46 . GLU . 16778 1
47 . HIS . 16778 1
48 . ILE . 16778 1
49 . LEU . 16778 1
50 . ASP . 16778 1
51 . PRO . 16778 1
52 . ARG . 16778 1
53 . LEU . 16778 1
54 . VAL . 16778 1
55 . MET . 16778 1
56 . ALA . 16778 1
57 . TYR . 16778 1
58 . GLU . 16778 1
59 . GLU . 16778 1
60 . LYS . 16778 1
61 . GLU . 16778 1
62 . GLU . 16778 1
63 . ARG . 16778 1
64 . ASP . 16778 1
65 . ARG . 16778 1
66 . ALA . 16778 1
67 . SER . 16778 1
68 . GLY . 16778 1
69 . TYR . 16778 1
70 . ARG . 16778 1
71 . LYS . 16778 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 16778 1
. GLU 2 2 16778 1
. LEU 3 3 16778 1
. SER 4 4 16778 1
. ALA 5 5 16778 1
. ILE 6 6 16778 1
. GLY 7 7 16778 1
. GLU 8 8 16778 1
. GLN 9 9 16778 1
. VAL 10 10 16778 1
. PHE 11 11 16778 1
. ALA 12 12 16778 1
. VAL 13 13 16778 1
. GLU 14 14 16778 1
. SER 15 15 16778 1
. ILE 16 16 16778 1
. ARG 17 17 16778 1
. LYS 18 18 16778 1
. LYS 19 19 16778 1
. ARG 20 20 16778 1
. VAL 21 21 16778 1
. ARG 22 22 16778 1
. LYS 23 23 16778 1
. GLY 24 24 16778 1
. LYS 25 25 16778 1
. VAL 26 26 16778 1
. GLU 27 27 16778 1
. TYR 28 28 16778 1
. LEU 29 29 16778 1
. VAL 30 30 16778 1
. LYS 31 31 16778 1
. TRP 32 32 16778 1
. LYS 33 33 16778 1
. GLY 34 34 16778 1
. TRP 35 35 16778 1
. PRO 36 36 16778 1
. PRO 37 37 16778 1
. LYS 38 38 16778 1
. TYR 39 39 16778 1
. SER 40 40 16778 1
. THR 41 41 16778 1
. TRP 42 42 16778 1
. GLU 43 43 16778 1
. PRO 44 44 16778 1
. GLU 45 45 16778 1
. GLU 46 46 16778 1
. HIS 47 47 16778 1
. ILE 48 48 16778 1
. LEU 49 49 16778 1
. ASP 50 50 16778 1
. PRO 51 51 16778 1
. ARG 52 52 16778 1
. LEU 53 53 16778 1
. VAL 54 54 16778 1
. MET 55 55 16778 1
. ALA 56 56 16778 1
. TYR 57 57 16778 1
. GLU 58 58 16778 1
. GLU 59 59 16778 1
. LYS 60 60 16778 1
. GLU 61 61 16778 1
. GLU 62 62 16778 1
. ARG 63 63 16778 1
. ASP 64 64 16778 1
. ARG 65 65 16778 1
. ALA 66 66 16778 1
. SER 67 67 16778 1
. GLY 68 68 16778 1
. TYR 69 69 16778 1
. ARG 70 70 16778 1
. LYS 71 71 16778 1
stop_
save_
save_H3K27me2_peptide
_Entity.Sf_category entity
_Entity.Sf_framecode H3K27me2_peptide
_Entity.Entry_ID 16778
_Entity.ID 2
_Entity.BMRB_code .
_Entity.Name H3K27me2_peptide
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID B
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code APRKQLATKAARXSAP
_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 yes
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 16
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method man
_Entity.Parent_entity_ID .
_Entity.Fragment 'histone H3 residues 15-30 with dimethylated lysine 27'
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 1726.093
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date 2014-02-23
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 BMRB 6997 . me_K27_H3_Peptide . . . . . 100.00 21 100.00 100.00 6.57e+00 . . . . 16778 2
2 no PDB 1PDQ . "Polycomb Chromodomain Complexed With The Histone H3 Tail Containing Trimethyllysine 27" . . . . . 100.00 18 100.00 100.00 7.23e+00 . . . . 16778 2
3 no PDB 2G46 . "Structure Of Vset In Complex With Mek27 H3 Pept. And Cofactor Product Sah >gi|159164569|pdb|2G46|D Chain D, Structure Of Vset I" . . . . . 100.00 21 100.00 100.00 6.57e+00 . . . . 16778 2
4 no PDB 2KVM . "Solution Structure Of The Cbx7 Chromodomain In Complex With A H3k27me2 Peptide" . . . . . 100.00 16 100.00 100.00 8.50e+00 . . . . 16778 2
5 no PDB 3N9P . "Cekdm7a From C.Elegans, Complex With H3k4me3k27me2 Peptide And Nog >gi|299856890|pdb|3N9P|C Chain C, Cekdm7a From C.Elegans, Co" . . . . . 100.00 32 100.00 100.00 6.03e+00 . . . . 16778 2
6 no DBJ BAM62356 . "histone 3, partial [Anisodevonia ohshimai]" . . . . . 100.00 109 100.00 100.00 5.74e+00 . . . . 16778 2
7 no GB AAY18719 . "histone 3 [Dilocarcinus laevifrons]" . . . . . 100.00 102 100.00 100.00 5.60e+00 . . . . 16778 2
8 no GB ABB83163 . "histone H3 [Pomacea bridgesi]" . . . . . 100.00 91 100.00 100.00 4.43e+00 . . . . 16778 2
9 no GB ABL95239 . "histone H3 [Anelosimus studiosus]" . . . . . 100.00 117 100.00 100.00 6.56e+00 . . . . 16778 2
10 no GB ABL95241 . "histone H3 [Anelosimus studiosus]" . . . . . 100.00 118 100.00 100.00 6.54e+00 . . . . 16778 2
11 no GB ABN80289 . "histone H3 [Plexippus paykulli]" . . . . . 100.00 116 100.00 100.00 6.45e+00 . . . . 16778 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
1 215 ALA . 16778 2
2 216 PRO . 16778 2
3 217 ARG . 16778 2
4 218 LYS . 16778 2
5 219 GLN . 16778 2
6 220 LEU . 16778 2
7 221 ALA . 16778 2
8 222 THR . 16778 2
9 223 LYS . 16778 2
10 224 ALA . 16778 2
11 225 ALA . 16778 2
12 226 ARG . 16778 2
13 227 MLY . 16778 2
14 228 SER . 16778 2
15 229 ALA . 16778 2
16 230 PRO . 16778 2
stop_
loop_
_Entity_poly_seq.Hetero
_Entity_poly_seq.Mon_ID
_Entity_poly_seq.Num
_Entity_poly_seq.Comp_index_ID
_Entity_poly_seq.Entry_ID
_Entity_poly_seq.Entity_ID
. ALA 1 1 16778 2
. PRO 2 2 16778 2
. ARG 3 3 16778 2
. LYS 4 4 16778 2
. GLN 5 5 16778 2
. LEU 6 6 16778 2
. ALA 7 7 16778 2
. THR 8 8 16778 2
. LYS 9 9 16778 2
. ALA 10 10 16778 2
. ALA 11 11 16778 2
. ARG 12 12 16778 2
. MLY 13 13 16778 2
. SER 14 14 16778 2
. ALA 15 15 16778 2
. PRO 16 16 16778 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 16778
_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 $CBX7_chromodomain . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16778 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 16778
_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 $CBX7_chromodomain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET28a . . . . . . 16778 1
2 2 $H3K27me2_peptide . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16778 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_MLY
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_MLY
_Chem_comp.Entry_ID 16778
_Chem_comp.ID MLY
_Chem_comp.Provenance .
_Chem_comp.Name N-DIMETHYL-LYSINE
_Chem_comp.Type 'L-peptide linking'
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code MLY
_Chem_comp.Ambiguous_flag .
_Chem_comp.Initial_date .
_Chem_comp.Modified_date .
_Chem_comp.Release_status .
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code K
_Chem_comp.Three_letter_code MLY
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID LYS
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C8 H18 N2 O2'
_Chem_comp.Formula_weight 174.241
_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 2MYS
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Tue Jun 9 15:10:45 2009
;
_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
CN(C)CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 16778 MLY
CN(C)CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16778 MLY
CN(C)CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 16778 MLY
CN(C)CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 16778 MLY
InChI=1/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m0/s1/f/h11H InChI InChI 1.02b 16778 MLY
O=C(O)C(N)CCCCN(C)C SMILES ACDLabs 10.04 16778 MLY
XXEWFEBMSGLYBY-MLMLSQDADZ InChIKey InChI 1.02b 16778 MLY
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
'(2S)-2-amino-6-dimethylamino-hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16778 MLY
N~6~,N~6~-dimethyl-L-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 16778 MLY
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
C . C . . C . . N 0 . . . . . . . . . . 30.734 . 31.700 . 84.129 . 0.254 -0.054 -3.504 . . 16778 MLY
CA . CA . . C . . S 0 . . . . . . . . . . 30.008 . 31.772 . 85.465 . -0.408 0.467 -2.256 . . 16778 MLY
CB . CB . . C . . N 0 . . . . . . . . . . 28.866 . 32.726 . 85.430 . 0.352 -0.033 -1.026 . . 16778 MLY
CD . CD . . C . . N 0 . . . . . . . . . . 27.216 . 30.876 . 86.047 . 0.439 -0.003 1.470 . . 16778 MLY
CE . CE . . C . . N 0 . . . . . . . . . . 25.708 . 30.712 . 86.248 . -0.233 0.526 2.737 . . 16778 MLY
CG . CG . . C . . N 0 . . . . . . . . . . 27.670 . 32.308 . 86.280 . -0.321 0.496 0.240 . . 16778 MLY
CH1 . CH1 . . C . . N 0 . . . . . . . . . . 23.809 . 29.228 . 86.351 . -0.197 0.587 5.093 . . 16778 MLY
CH2 . CH2 . . C . . N 0 . . . . . . . . . . 25.992 . 28.420 . 85.520 . 0.321 -1.412 3.958 . . 16778 MLY
H . H . . H . . N 0 . . . . . . . . . . 31.679 . 31.359 . 86.619 . -2.166 0.271 -1.307 . . 16778 MLY
H2 . H2 . . H . . N 0 . . . . . . . . . . 30.383 . 32.004 . 87.476 . -1.754 -1.020 -2.191 . . 16778 MLY
HA . HA . . H . . N 0 . . . . . . . . . . 29.580 . 30.756 . 85.633 . -0.401 1.557 -2.269 . . 16778 MLY
HB2 . HB2 . . H . . N 0 . . . . . . . . . . 29.205 . 33.749 . 85.713 . 1.381 0.322 -1.067 . . 16778 MLY
HB3 . HB3 . . H . . N 0 . . . . . . . . . . 28.548 . 32.914 . 84.377 . 0.344 -1.123 -1.013 . . 16778 MLY
HD2 . HD2 . . H . . N 0 . . . . . . . . . . 27.532 . 30.509 . 85.042 . 1.469 0.352 1.429 . . 16778 MLY
HD3 . HD3 . . H . . N 0 . . . . . . . . . . 27.788 . 30.161 . 86.683 . 0.432 -1.093 1.483 . . 16778 MLY
HE2 . HE2 . . H . . N 0 . . . . . . . . . . 25.351 . 31.363 . 87.080 . -1.263 0.170 2.777 . . 16778 MLY
HE3 . HE3 . . H . . N 0 . . . . . . . . . . 25.148 . 31.168 . 85.398 . -0.226 1.616 2.724 . . 16778 MLY
HG2 . HG2 . . H . . N 0 . . . . . . . . . . 27.878 . 32.481 . 87.361 . -1.350 0.141 0.281 . . 16778 MLY
HG3 . HG3 . . H . . N 0 . . . . . . . . . . 26.820 . 33.016 . 86.136 . -0.313 1.586 0.227 . . 16778 MLY
HH11 . HH11 . . H . . N 0 . . . . . . . . . . 23.482 . 28.174 . 86.512 . 0.310 0.256 5.999 . . 16778 MLY
HH12 . HH12 . . H . . N 0 . . . . . . . . . . 23.291 . 29.936 . 87.039 . -0.190 1.676 5.050 . . 16778 MLY
HH13 . HH13 . . H . . N 0 . . . . . . . . . . 23.434 . 29.638 . 85.384 . -1.227 0.230 5.103 . . 16778 MLY
HH21 . HH21 . . H . . N 0 . . . . . . . . . . 25.665 . 27.366 . 85.681 . 0.822 -1.862 3.101 . . 16778 MLY
HH22 . HH22 . . H . . N 0 . . . . . . . . . . 25.867 . 28.739 . 84.458 . 0.753 -1.804 4.878 . . 16778 MLY
HH23 . HH23 . . H . . N 0 . . . . . . . . . . 27.099 . 28.531 . 85.593 . -0.741 -1.651 3.925 . . 16778 MLY
HXT . HXT . . H . . N 0 . . . . . . . . . . 30.568 . 30.981 . 82.315 . 1.653 0.321 -4.896 . . 16778 MLY
N . N . . N . . N 0 . . . . . . . . . . 30.897 . 32.013 . 86.595 . -1.796 -0.012 -2.201 . . 16778 MLY
NZ . NZ . . N . . N 0 . . . . . . . . . . 25.277 . 29.321 . 86.461 . 0.496 0.045 3.917 . . 16778 MLY
O . O . . O . . N 0 . . . . . . . . . . 31.846 . 32.183 . 83.971 . -0.089 -1.113 -3.973 . . 16778 MLY
OXT . OXT . . O . . N 0 . . . . . . . . . . 30.115 . 31.026 . 83.149 . 1.227 0.656 -4.095 . . 16778 MLY
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING N CA . . . . 16778 MLY
2 . SING N H . . . . 16778 MLY
3 . SING N H2 . . . . 16778 MLY
4 . SING CA CB . . . . 16778 MLY
5 . SING CA C . . . . 16778 MLY
6 . SING CA HA . . . . 16778 MLY
7 . SING CB CG . . . . 16778 MLY
8 . SING CB HB2 . . . . 16778 MLY
9 . SING CB HB3 . . . . 16778 MLY
10 . SING CG CD . . . . 16778 MLY
11 . SING CG HG2 . . . . 16778 MLY
12 . SING CG HG3 . . . . 16778 MLY
13 . SING CD CE . . . . 16778 MLY
14 . SING CD HD2 . . . . 16778 MLY
15 . SING CD HD3 . . . . 16778 MLY
16 . SING CE NZ . . . . 16778 MLY
17 . SING CE HE2 . . . . 16778 MLY
18 . SING CE HE3 . . . . 16778 MLY
19 . SING NZ CH1 . . . . 16778 MLY
20 . SING NZ CH2 . . . . 16778 MLY
21 . SING CH1 HH11 . . . . 16778 MLY
22 . SING CH1 HH12 . . . . 16778 MLY
23 . SING CH1 HH13 . . . . 16778 MLY
24 . SING CH2 HH21 . . . . 16778 MLY
25 . SING CH2 HH22 . . . . 16778 MLY
26 . SING CH2 HH23 . . . . 16778 MLY
27 . DOUB C O . . . . 16778 MLY
28 . SING C OXT . . . . 16778 MLY
29 . SING OXT HXT . . . . 16778 MLY
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 16778
_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 'CBX7 chromodomain' '[U-100% 15N]' . . 1 $CBX7_chromodomain . . 0.5 . . mM . . . . 16778 1
2 'H3K27me2 peptide' 'natural abundance' . . 2 $H3K27me2_peptide . . 0.75 . . mM . . . . 16778 1
3 'sodium phosphate' 'natural abundance' . . . . . . 4.3 . . mM . . . . 16778 1
4 'potassium phosphate' 'natural abundance' . . . . . . 1.4 . . mM . . . . 16778 1
5 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 16778 1
6 'sodium chloride' 'natural abundance' . . . . . . 137 . . mM . . . . 16778 1
7 'potassium chloride' 'natural abundance' . . . . . . 3 . . mM . . . . 16778 1
8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16778 1
9 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16778 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 16778
_Sample.ID 2
_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 'CBX7 chromodomain' '[U-100% 13C; U-100% 15N]' . . 1 $CBX7_chromodomain . . 0.5 . . mM . . . . 16778 2
2 'H3K27me2 peptide' 'natural abundance' . . 2 $H3K27me2_peptide . . 0.75 . . mM . . . . 16778 2
3 'sodium phosphate' 'natural abundance' . . . . . . 4.3 . . mM . . . . 16778 2
4 'potassium phosphate' 'natural abundance' . . . . . . 1.4 . . mM . . . . 16778 2
5 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 16778 2
6 'sodium chloride' 'natural abundance' . . . . . . 137 . . mM . . . . 16778 2
7 'potassium chloride' 'natural abundance' . . . . . . 3 . . mM . . . . 16778 2
8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16778 2
9 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16778 2
stop_
save_
save_sample_3
_Sample.Sf_category sample
_Sample.Sf_framecode sample_3
_Sample.Entry_ID 16778
_Sample.ID 3
_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 'H3K27me2 peptide' 'natural abundance' . . 2 $H3K27me2_peptide . . 0.5 . . mM . . . . 16778 3
2 'sodium phosphate' 'natural abundance' . . . . . . 4.3 . . mM . . . . 16778 3
3 'potassium phosphate' 'natural abundance' . . . . . . 1.4 . . mM . . . . 16778 3
4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 16778 3
5 'sodium chloride' 'natural abundance' . . . . . . 137 . . mM . . . . 16778 3
6 'potassium chloride' 'natural abundance' . . . . . . 3 . . mM . . . . 16778 3
7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16778 3
8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16778 3
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 16778
_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' 140 . mM 16778 1
pH 7.4 . pH 16778 1
pressure 1 . atm 16778 1
temperature 298 . K 16778 1
stop_
save_
############################
# Computer software used #
############################
save_ARIA
_Software.Sf_category software
_Software.Sf_framecode ARIA
_Software.Entry_ID 16778
_Software.ID 1
_Software.Name ARIA
_Software.Version 2.0
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Linge, O'Donoghue and Nilges' . . 16778 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' 16778 1
'structure solution' 16778 1
stop_
save_
save_CNS
_Software.Sf_category software
_Software.Sf_framecode CNS
_Software.Entry_ID 16778
_Software.ID 2
_Software.Name CNS
_Software.Version 1.1
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16778 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 16778 2
stop_
save_
save_TALOS
_Software.Sf_category software
_Software.Sf_framecode TALOS
_Software.Entry_ID 16778
_Software.ID 3
_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' . . 16778 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 16778 3
stop_
save_
save_NMRPipe
_Software.Sf_category software
_Software.Sf_framecode NMRPipe
_Software.Entry_ID 16778
_Software.ID 4
_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' . . 16778 4
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 16778 4
stop_
save_
save_NMRView
_Software.Sf_category software
_Software.Sf_framecode NMRView
_Software.Entry_ID 16778
_Software.ID 5
_Software.Name NMRView
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Johnson, One Moon Scientific' . . 16778 5
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' 16778 5
'peak picking' 16778 5
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 16778
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DRX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 500
save_
save_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_2
_NMR_spectrometer.Entry_ID 16778
_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_spectrometer_3
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_3
_NMR_spectrometer.Entry_ID 16778
_NMR_spectrometer.ID 3
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DRX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
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 16778
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 spectrometer_1 Bruker DRX . 500 . . . 16778 1
2 spectrometer_2 Bruker Avance . 800 . . . 16778 1
3 spectrometer_3 Bruker DRX . 600 . . . 16778 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 16778
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16778 1
2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16778 1
3 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16778 1
4 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16778 1
5 '3D HN(COCA)CB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16778 1
6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16778 1
7 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16778 1
8 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16778 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 16778
_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 . . . . . . . . . 16778 1
H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16778 1
N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16778 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 16778
_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 '2D 1H-15N HSQC' . . . 16778 1
2 '2D 1H-13C HSQC' . . . 16778 1
3 '2D 1H-1H TOCSY' . . . 16778 1
4 '3D HNCACB' . . . 16778 1
5 '3D HN(COCA)CB' . . . 16778 1
8 '3D HCCH-TOCSY' . . . 16778 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
5 $NMRView . . 16778 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 1 1 MET H H 1 8.216 0.04 . 1 . . . . 1 M HA . 16778 1
2 . 1 1 1 1 MET HA H 1 4.284 0.04 . 1 . . . . 1 M HA . 16778 1
3 . 1 1 1 1 MET HB2 H 1 1.856 0.04 . 2 . . . . 1 M HB2 . 16778 1
4 . 1 1 1 1 MET HB3 H 1 1.856 0.04 . 2 . . . . 1 M HB3 . 16778 1
5 . 1 1 1 1 MET CA C 13 55.817 0.40 . 1 . . . . 1 M CA . 16778 1
6 . 1 1 1 1 MET CB C 13 33.379 0.40 . 1 . . . . 1 M CB . 16778 1
7 . 1 1 1 1 MET N N 15 121.434 0.40 . 1 . . . . 1 M N . 16778 1
8 . 1 1 2 2 GLU H H 1 8.357 0.04 . 1 . . . . 2 E H . 16778 1
9 . 1 1 2 2 GLU HA H 1 4.128 0.04 . 1 . . . . 2 E HA . 16778 1
10 . 1 1 2 2 GLU HB2 H 1 1.845 0.04 . 2 . . . . 2 E HB2 . 16778 1
11 . 1 1 2 2 GLU HB3 H 1 1.845 0.04 . 2 . . . . 2 E HB3 . 16778 1
12 . 1 1 2 2 GLU HG2 H 1 2.135 0.04 . 2 . . . . 2 E HG2 . 16778 1
13 . 1 1 2 2 GLU HG3 H 1 2.135 0.04 . 2 . . . . 2 E HG3 . 16778 1
14 . 1 1 2 2 GLU CA C 13 56.191 0.40 . 1 . . . . 2 E CA . 16778 1
15 . 1 1 2 2 GLU CB C 13 29.681 0.40 . 1 . . . . 2 E CB . 16778 1
16 . 1 1 2 2 GLU CG C 13 34.213 0.40 . 1 . . . . 2 E CG . 16778 1
17 . 1 1 2 2 GLU N N 15 122.191 0.40 . 1 . . . . 2 E N . 16778 1
18 . 1 1 3 3 LEU H H 1 8.282 0.04 . 1 . . . . 3 L H . 16778 1
19 . 1 1 3 3 LEU HA H 1 4.286 0.04 . 1 . . . . 3 L HA . 16778 1
20 . 1 1 3 3 LEU HB2 H 1 1.49 0.04 . 2 . . . . 3 L HB2 . 16778 1
21 . 1 1 3 3 LEU HB3 H 1 1.49 0.04 . 2 . . . . 3 L HB3 . 16778 1
22 . 1 1 3 3 LEU HD11 H 1 0.004 0.04 . 2 . . . . 3 L HD11 . 16778 1
23 . 1 1 3 3 LEU HD12 H 1 0.004 0.04 . 2 . . . . 3 L HD12 . 16778 1
24 . 1 1 3 3 LEU HD13 H 1 0.004 0.04 . 2 . . . . 3 L HD13 . 16778 1
25 . 1 1 3 3 LEU HD21 H 1 0.004 0.04 . 2 . . . . 3 L HD21 . 16778 1
26 . 1 1 3 3 LEU HD22 H 1 0.004 0.04 . 2 . . . . 3 L HD22 . 16778 1
27 . 1 1 3 3 LEU HD23 H 1 0.004 0.04 . 2 . . . . 3 L HD23 . 16778 1
28 . 1 1 3 3 LEU CD1 C 13 21.927 0.40 . 2 . . . . 3 L CD1 . 16778 1
29 . 1 1 3 3 LEU CD2 C 13 19.564 0.40 . 2 . . . . 3 L CD2 . 16778 1
30 . 1 1 3 3 LEU N N 15 123.555 0.40 . 1 . . . . 3 L N . 16778 1
31 . 1 1 4 4 SER H H 1 8.203 0.04 . 1 . . . . 4 S H . 16778 1
32 . 1 1 4 4 SER HA H 1 4.312 0.04 . 1 . . . . 4 S HA . 16778 1
33 . 1 1 4 4 SER HB2 H 1 3.85 0.04 . 2 . . . . 4 S HB2 . 16778 1
34 . 1 1 4 4 SER HB3 H 1 3.85 0.04 . 2 . . . . 4 S HB3 . 16778 1
35 . 1 1 4 4 SER CB C 13 64.328 0.40 . 1 . . . . 4 S CB . 16778 1
36 . 1 1 4 4 SER N N 15 116.09 0.40 . 1 . . . . 4 S N . 16778 1
37 . 1 1 5 5 ALA H H 1 8.272 0.04 . 1 . . . . 5 A H . 16778 1
38 . 1 1 5 5 ALA HA H 1 4.253 0.04 . 1 . . . . 5 A HA . 16778 1
39 . 1 1 5 5 ALA HB1 H 1 1.305 0.04 . 1 . . . . 5 A HB1 . 16778 1
40 . 1 1 5 5 ALA HB2 H 1 1.305 0.04 . 1 . . . . 5 A HB2 . 16778 1
41 . 1 1 5 5 ALA HB3 H 1 1.305 0.04 . 1 . . . . 5 A HB3 . 16778 1
42 . 1 1 5 5 ALA CA C 13 52.643 0.40 . 1 . . . . 5 A CA . 16778 1
43 . 1 1 5 5 ALA CB C 13 19.646 0.40 . 1 . . . . 5 A CB . 16778 1
44 . 1 1 5 5 ALA N N 15 125.443 0.40 . 1 . . . . 5 A N . 16778 1
45 . 1 1 6 6 ILE H H 1 7.898 0.04 . 1 . . . . 6 I H . 16778 1
46 . 1 1 6 6 ILE HA H 1 4.031 0.04 . 1 . . . . 6 I HA . 16778 1
47 . 1 1 6 6 ILE HB H 1 1.782 0.04 . 1 . . . . 6 I HB . 16778 1
48 . 1 1 6 6 ILE HD11 H 1 0.745 0.04 . 1 . . . . 6 I HD11 . 16778 1
49 . 1 1 6 6 ILE HD12 H 1 0.745 0.04 . 1 . . . . 6 I HD12 . 16778 1
50 . 1 1 6 6 ILE HD13 H 1 0.745 0.04 . 1 . . . . 6 I HD13 . 16778 1
51 . 1 1 6 6 ILE HG12 H 1 1.389 0.04 . 2 . . . . 6 I HG12 . 16778 1
52 . 1 1 6 6 ILE HG13 H 1 1.389 0.04 . 2 . . . . 6 I HG13 . 16778 1
53 . 1 1 6 6 ILE HG21 H 1 0.745 0.04 . 1 . . . . 6 I HG21 . 16778 1
54 . 1 1 6 6 ILE HG22 H 1 0.745 0.04 . 1 . . . . 6 I HG22 . 16778 1
55 . 1 1 6 6 ILE HG23 H 1 0.745 0.04 . 1 . . . . 6 I HG23 . 16778 1
56 . 1 1 6 6 ILE CA C 13 61.073 0.40 . 1 . . . . 6 I CA . 16778 1
57 . 1 1 6 6 ILE CB C 13 38.383 0.40 . 1 . . . . 6 I CB . 16778 1
58 . 1 1 6 6 ILE CD1 C 13 13.324 0.40 . 1 . . . . 6 I CD1 . 16778 1
59 . 1 1 6 6 ILE CG1 C 13 27.69 0.40 . 1 . . . . 6 I CG1 . 16778 1
60 . 1 1 6 6 ILE CG2 C 13 17.922 0.40 . 1 . . . . 6 I CG2 . 16778 1
61 . 1 1 6 6 ILE N N 15 118.556 0.40 . 1 . . . . 6 I N . 16778 1
62 . 1 1 7 7 GLY H H 1 8.189 0.04 . 1 . . . . 7 G H . 16778 1
63 . 1 1 7 7 GLY HA2 H 1 3.853 0.04 . 2 . . . . 7 G HA2 . 16778 1
64 . 1 1 7 7 GLY HA3 H 1 3.853 0.04 . 2 . . . . 7 G HA3 . 16778 1
65 . 1 1 7 7 GLY CA C 13 45.662 0.40 . 1 . . . . 7 G CA . 16778 1
66 . 1 1 7 7 GLY N N 15 110.775 0.40 . 1 . . . . 7 G N . 16778 1
67 . 1 1 8 8 GLU H H 1 8.103 0.04 . 1 . . . . 8 E H . 16778 1
68 . 1 1 8 8 GLU HA H 1 4.168 0.04 . 1 . . . . 8 E HA . 16778 1
69 . 1 1 8 8 GLU HB2 H 1 1.818 0.04 . 2 . . . . 8 E HB2 . 16778 1
70 . 1 1 8 8 GLU HB3 H 1 1.818 0.04 . 2 . . . . 8 E HB3 . 16778 1
71 . 1 1 8 8 GLU HG2 H 1 2.173 0.04 . 2 . . . . 8 E HG2 . 16778 1
72 . 1 1 8 8 GLU HG3 H 1 2.173 0.04 . 2 . . . . 8 E HG3 . 16778 1
73 . 1 1 8 8 GLU CA C 13 56.464 0.40 . 1 . . . . 8 E CA . 16778 1
74 . 1 1 8 8 GLU CB C 13 30.641 0.40 . 1 . . . . 8 E CB . 16778 1
75 . 1 1 8 8 GLU N N 15 120.126 0.40 . 1 . . . . 8 E N . 16778 1
76 . 1 1 9 9 GLN H H 1 8.437 0.04 . 1 . . . . 9 Q H . 16778 1
77 . 1 1 9 9 GLN HA H 1 4.22 0.04 . 1 . . . . 9 Q HA . 16778 1
78 . 1 1 9 9 GLN HB2 H 1 1.643 0.04 . 2 . . . . 9 Q HB2 . 16778 1
79 . 1 1 9 9 GLN HB3 H 1 1.643 0.04 . 2 . . . . 9 Q HB3 . 16778 1
80 . 1 1 9 9 GLN HE21 H 1 6.762 0.04 . 2 . . . . 9 Q HE21 . 16778 1
81 . 1 1 9 9 GLN HE22 H 1 6.762 0.04 . 2 . . . . 9 Q HE22 . 16778 1
82 . 1 1 9 9 GLN HG2 H 1 2.237 0.04 . 2 . . . . 9 Q HG2 . 16778 1
83 . 1 1 9 9 GLN HG3 H 1 2.237 0.04 . 2 . . . . 9 Q HG3 . 16778 1
84 . 1 1 9 9 GLN CA C 13 55.617 0.40 . 1 . . . . 9 Q CA . 16778 1
85 . 1 1 9 9 GLN CB C 13 32.645 0.40 . 1 . . . . 9 Q CB . 16778 1
86 . 1 1 9 9 GLN CG C 13 32.224 0.40 . 1 . . . . 9 Q CG . 16778 1
87 . 1 1 9 9 GLN N N 15 121.265 0.40 . 1 . . . . 9 Q N . 16778 1
88 . 1 1 9 9 GLN NE2 N 15 112.160 0.40 . 1 . . . . 9 Q NE2 . 16778 1
89 . 1 1 10 10 VAL H H 1 7.969 0.04 . 1 . . . . 10 V H . 16778 1
90 . 1 1 10 10 VAL HA H 1 3.965 0.04 . 1 . . . . 10 V HA . 16778 1
91 . 1 1 10 10 VAL HB H 1 1.862 0.04 . 1 . . . . 10 V HB . 16778 1
92 . 1 1 10 10 VAL HG11 H 1 0.755 0.04 . 2 . . . . 10 V HG11 . 16778 1
93 . 1 1 10 10 VAL HG12 H 1 0.755 0.04 . 2 . . . . 10 V HG12 . 16778 1
94 . 1 1 10 10 VAL HG13 H 1 0.755 0.04 . 2 . . . . 10 V HG13 . 16778 1
95 . 1 1 10 10 VAL HG21 H 1 0.755 0.04 . 2 . . . . 10 V HG21 . 16778 1
96 . 1 1 10 10 VAL HG22 H 1 0.755 0.04 . 2 . . . . 10 V HG22 . 16778 1
97 . 1 1 10 10 VAL HG23 H 1 0.755 0.04 . 2 . . . . 10 V HG23 . 16778 1
98 . 1 1 10 10 VAL CA C 13 62.329 0.40 . 1 . . . . 10 V CA . 16778 1
99 . 1 1 10 10 VAL CB C 13 32.804 0.40 . 1 . . . . 10 V CB . 16778 1
100 . 1 1 10 10 VAL CG1 C 13 21.014 0.40 . 2 . . . . 10 V CG1 . 16778 1
101 . 1 1 10 10 VAL CG2 C 13 20.524 0.40 . 2 . . . . 10 V CG2 . 16778 1
102 . 1 1 10 10 VAL N N 15 121.711 0.40 . 1 . . . . 10 V N . 16778 1
103 . 1 1 11 11 PHE H H 1 7.63 0.04 . 1 . . . . 11 F H . 16778 1
104 . 1 1 11 11 PHE HA H 1 4.328 0.04 . 1 . . . . 11 F HA . 16778 1
105 . 1 1 11 11 PHE HB2 H 1 3.029 0.04 . 2 . . . . 11 F HB2 . 16778 1
106 . 1 1 11 11 PHE HB3 H 1 3.029 0.04 . 2 . . . . 11 F HB3 . 16778 1
107 . 1 1 11 11 PHE HD1 H 1 6.683 0.04 . 3 . . . . 11 F HD1 . 16778 1
108 . 1 1 11 11 PHE HD2 H 1 6.683 0.04 . 3 . . . . 11 F HD2 . 16778 1
109 . 1 1 11 11 PHE HE1 H 1 6.761 0.04 . 3 . . . . 11 F HE1 . 16778 1
110 . 1 1 11 11 PHE HE2 H 1 6.761 0.04 . 3 . . . . 11 F HE2 . 16778 1
111 . 1 1 11 11 PHE HZ H 1 6.507 0.04 . 1 . . . . 11 F HZ . 16778 1
112 . 1 1 11 11 PHE CA C 13 59.198 0.40 . 1 . . . . 11 F CA . 16778 1
113 . 1 1 11 11 PHE CB C 13 39.688 0.40 . 1 . . . . 11 F CB . 16778 1
114 . 1 1 11 11 PHE CD1 C 13 132.833 0.40 . 3 . . . . 11 F CD1 . 16778 1
115 . 1 1 11 11 PHE CE1 C 13 133.042 0.40 . 3 . . . . 11 F CE1 . 16778 1
116 . 1 1 11 11 PHE CZ C 13 132.764 0.40 . 1 . . . . 11 F CZ . 16778 1
117 . 1 1 11 11 PHE N N 15 124.81 0.40 . 1 . . . . 11 F N . 16778 1
118 . 1 1 12 12 ALA H H 1 9.097 0.04 . 1 . . . . 12 A H . 16778 1
119 . 1 1 12 12 ALA HA H 1 4.8 0.04 . 1 . . . . 12 A HA . 16778 1
120 . 1 1 12 12 ALA HB1 H 1 1.438 0.04 . 1 . . . . 12 A HB1 . 16778 1
121 . 1 1 12 12 ALA HB2 H 1 1.438 0.04 . 1 . . . . 12 A HB2 . 16778 1
122 . 1 1 12 12 ALA HB3 H 1 1.438 0.04 . 1 . . . . 12 A HB3 . 16778 1
123 . 1 1 12 12 ALA CA C 13 51.706 0.40 . 1 . . . . 12 A CA . 16778 1
124 . 1 1 12 12 ALA CB C 13 21.077 0.40 . 1 . . . . 12 A CB . 16778 1
125 . 1 1 12 12 ALA N N 15 125.98 0.40 . 1 . . . . 12 A N . 16778 1
126 . 1 1 13 13 VAL H H 1 8.89 0.04 . 1 . . . . 13 V H . 16778 1
127 . 1 1 13 13 VAL HA H 1 3.4 0.04 . 1 . . . . 13 V HA . 16778 1
128 . 1 1 13 13 VAL HB H 1 1.85 0.04 . 1 . . . . 13 V HB . 16778 1
129 . 1 1 13 13 VAL HG11 H 1 0.685 0.04 . 2 . . . . 13 V HG11 . 16778 1
130 . 1 1 13 13 VAL HG12 H 1 0.685 0.04 . 2 . . . . 13 V HG12 . 16778 1
131 . 1 1 13 13 VAL HG13 H 1 0.685 0.04 . 2 . . . . 13 V HG13 . 16778 1
132 . 1 1 13 13 VAL HG21 H 1 0.685 0.04 . 2 . . . . 13 V HG21 . 16778 1
133 . 1 1 13 13 VAL HG22 H 1 0.685 0.04 . 2 . . . . 13 V HG22 . 16778 1
134 . 1 1 13 13 VAL HG23 H 1 0.685 0.04 . 2 . . . . 13 V HG23 . 16778 1
135 . 1 1 13 13 VAL CA C 13 64.414 0.40 . 1 . . . . 13 V CA . 16778 1
136 . 1 1 13 13 VAL CB C 13 32.987 0.40 . 1 . . . . 13 V CB . 16778 1
137 . 1 1 13 13 VAL CG1 C 13 23.238 0.40 . 2 . . . . 13 V CG1 . 16778 1
138 . 1 1 13 13 VAL CG2 C 13 22.809 0.40 . 2 . . . . 13 V CG2 . 16778 1
139 . 1 1 13 13 VAL N N 15 125.102 0.40 . 1 . . . . 13 V N . 16778 1
140 . 1 1 14 14 GLU H H 1 9.352 0.04 . 1 . . . . 14 E H . 16778 1
141 . 1 1 14 14 GLU HA H 1 4.85 0.04 . 1 . . . . 14 E HA . 16778 1
142 . 1 1 14 14 GLU CA C 13 58.31 0.40 . 1 . . . . 14 E CA . 16778 1
143 . 1 1 14 14 GLU CB C 13 31.91 0.40 . 1 . . . . 14 E CB . 16778 1
144 . 1 1 14 14 GLU CG C 13 36.57 0.40 . 1 . . . . 14 E CG . 16778 1
145 . 1 1 14 14 GLU N N 15 128.594 0.40 . 1 . . . . 14 E N . 16778 1
146 . 1 1 15 15 SER H H 1 7.67 0.04 . 1 . . . . 15 S H . 16778 1
147 . 1 1 15 15 SER HA H 1 4.266 0.04 . 1 . . . . 15 S HA . 16778 1
148 . 1 1 15 15 SER HB2 H 1 3.776 0.04 . 2 . . . . 15 S HB2 . 16778 1
149 . 1 1 15 15 SER HB3 H 1 3.776 0.04 . 2 . . . . 15 S HB3 . 16778 1
150 . 1 1 15 15 SER CA C 13 57.5 0.40 . 1 . . . . 15 S CA . 16778 1
151 . 1 1 15 15 SER CB C 13 64.88 0.40 . 1 . . . . 15 S CB . 16778 1
152 . 1 1 15 15 SER N N 15 109.36 0.40 . 1 . . . . 15 S N . 16778 1
153 . 1 1 16 16 ILE H H 1 8.34 0.04 . 1 . . . . 16 I H . 16778 1
154 . 1 1 16 16 ILE HA H 1 4.08 0.04 . 1 . . . . 16 I HA . 16778 1
155 . 1 1 16 16 ILE HB H 1 1.356 0.04 . 1 . . . . 16 I HB . 16778 1
156 . 1 1 16 16 ILE HD11 H 1 0.048 0.04 . 1 . . . . 16 I HD11 . 16778 1
157 . 1 1 16 16 ILE HD12 H 1 0.048 0.04 . 1 . . . . 16 I HD12 . 16778 1
158 . 1 1 16 16 ILE HD13 H 1 0.048 0.04 . 1 . . . . 16 I HD13 . 16778 1
159 . 1 1 16 16 ILE HG12 H 1 1.066 0.04 . 2 . . . . 16 I HG12 . 16778 1
160 . 1 1 16 16 ILE HG13 H 1 1.066 0.04 . 2 . . . . 16 I HG13 . 16778 1
161 . 1 1 16 16 ILE HG21 H 1 0.048 0.04 . 1 . . . . 16 I HG21 . 16778 1
162 . 1 1 16 16 ILE HG22 H 1 0.048 0.04 . 1 . . . . 16 I HG22 . 16778 1
163 . 1 1 16 16 ILE HG23 H 1 0.048 0.04 . 1 . . . . 16 I HG23 . 16778 1
164 . 1 1 16 16 ILE CA C 13 60.59 0.40 . 1 . . . . 16 I CA . 16778 1
165 . 1 1 16 16 ILE CB C 13 39.69 0.40 . 1 . . . . 16 I CB . 16778 1
166 . 1 1 16 16 ILE CD1 C 13 13.56 0.40 . 1 . . . . 16 I CD1 . 16778 1
167 . 1 1 16 16 ILE CG1 C 13 28.49 0.40 . 1 . . . . 16 I CG1 . 16778 1
168 . 1 1 16 16 ILE CG2 C 13 18.53 0.40 . 1 . . . . 16 I CG2 . 16778 1
169 . 1 1 16 16 ILE N N 15 119.955 0.40 . 1 . . . . 16 I N . 16778 1
170 . 1 1 17 17 ARG H H 1 9.055 0.04 . 1 . . . . 17 R H . 16778 1
171 . 1 1 17 17 ARG HA H 1 4.307 0.04 . 1 . . . . 17 R HA . 16778 1
172 . 1 1 17 17 ARG HB2 H 1 1.869 0.04 . 2 . . . . 17 R HB2 . 16778 1
173 . 1 1 17 17 ARG HB3 H 1 1.869 0.04 . 2 . . . . 17 R HB3 . 16778 1
174 . 1 1 17 17 ARG HD2 H 1 2.982 0.04 . 2 . . . . 17 R HD2 . 16778 1
175 . 1 1 17 17 ARG HD3 H 1 2.982 0.04 . 2 . . . . 17 R HD3 . 16778 1
176 . 1 1 17 17 ARG HG2 H 1 1.468 0.04 . 2 . . . . 17 R HG2 . 16778 1
177 . 1 1 17 17 ARG HG3 H 1 1.468 0.04 . 2 . . . . 17 R HG3 . 16778 1
178 . 1 1 17 17 ARG CA C 13 56.68 0.40 . 1 . . . . 17 R CA . 16778 1
179 . 1 1 17 17 ARG CB C 13 32.79 0.40 . 1 . . . . 17 R CB . 16778 1
180 . 1 1 17 17 ARG CD C 13 43.3 0.40 . 1 . . . . 17 R CD . 16778 1
181 . 1 1 17 17 ARG CG C 13 26.38 0.40 . 1 . . . . 17 R CG . 16778 1
182 . 1 1 17 17 ARG N N 15 123.179 0.40 . 1 . . . . 17 R N . 16778 1
183 . 1 1 18 18 LYS H H 1 7.035 0.04 . 1 . . . . 18 K H . 16778 1
184 . 1 1 18 18 LYS HA H 1 4.668 0.04 . 1 . . . . 18 K HA . 16778 1
185 . 1 1 18 18 LYS HB2 H 1 1.874 0.04 . 2 . . . . 18 K HB2 . 16778 1
186 . 1 1 18 18 LYS HB3 H 1 1.874 0.04 . 2 . . . . 18 K HB3 . 16778 1
187 . 1 1 18 18 LYS HD2 H 1 1.837 0.04 . 2 . . . . 18 K HD2 . 16778 1
188 . 1 1 18 18 LYS HD3 H 1 1.837 0.04 . 2 . . . . 18 K HD3 . 16778 1
189 . 1 1 18 18 LYS HE2 H 1 2.995 0.04 . 2 . . . . 18 K HE2 . 16778 1
190 . 1 1 18 18 LYS HE3 H 1 2.995 0.04 . 2 . . . . 18 K HE3 . 16778 1
191 . 1 1 18 18 LYS HG2 H 1 1.61 0.04 . 2 . . . . 18 K HG2 . 16778 1
192 . 1 1 18 18 LYS HG3 H 1 1.61 0.04 . 2 . . . . 18 K HG3 . 16778 1
193 . 1 1 18 18 LYS CA C 13 55.49 0.40 . 1 . . . . 18 K CA . 16778 1
194 . 1 1 18 18 LYS CB C 13 38.303 0.40 . 1 . . . . 18 K CB . 16778 1
195 . 1 1 18 18 LYS CD C 13 29.554 0.40 . 1 . . . . 18 K CD . 16778 1
196 . 1 1 18 18 LYS CE C 13 42.27 0.40 . 1 . . . . 18 K CE . 16778 1
197 . 1 1 18 18 LYS CG C 13 26.38 0.40 . 1 . . . . 18 K CG . 16778 1
198 . 1 1 18 18 LYS N N 15 115.645 0.40 . 1 . . . . 18 K N . 16778 1
199 . 1 1 19 19 LYS H H 1 8.145 0.04 . 1 . . . . 19 K H . 16778 1
200 . 1 1 19 19 LYS HA H 1 5.342 0.04 . 1 . . . . 19 K HA . 16778 1
201 . 1 1 19 19 LYS HB2 H 1 1.785 0.04 . 2 . . . . 19 K HB2 . 16778 1
202 . 1 1 19 19 LYS HB3 H 1 1.785 0.04 . 2 . . . . 19 K HB3 . 16778 1
203 . 1 1 19 19 LYS HD2 H 1 1.718 0.04 . 2 . . . . 19 K HD2 . 16778 1
204 . 1 1 19 19 LYS HD3 H 1 1.718 0.04 . 2 . . . . 19 K HD3 . 16778 1
205 . 1 1 19 19 LYS HE2 H 1 2.797 0.04 . 2 . . . . 19 K HE2 . 16778 1
206 . 1 1 19 19 LYS HE3 H 1 2.797 0.04 . 2 . . . . 19 K HE3 . 16778 1
207 . 1 1 19 19 LYS HG2 H 1 1.058 0.04 . 2 . . . . 19 K HG2 . 16778 1
208 . 1 1 19 19 LYS HG3 H 1 1.058 0.04 . 2 . . . . 19 K HG3 . 16778 1
209 . 1 1 19 19 LYS CA C 13 55.24 0.40 . 1 . . . . 19 K CA . 16778 1
210 . 1 1 19 19 LYS CB C 13 38.12 0.40 . 1 . . . . 19 K CB . 16778 1
211 . 1 1 19 19 LYS CD C 13 30.471 0.40 . 1 . . . . 19 K CD . 16778 1
212 . 1 1 19 19 LYS CE C 13 42.56 0.40 . 1 . . . . 19 K CE . 16778 1
213 . 1 1 19 19 LYS CG C 13 25.18 0.40 . 1 . . . . 19 K CG . 16778 1
214 . 1 1 19 19 LYS N N 15 122.64 0.40 . 1 . . . . 19 K N . 16778 1
215 . 1 1 20 20 ARG H H 1 9.33 0.04 . 1 . . . . 20 R H . 16778 1
216 . 1 1 20 20 ARG HA H 1 4.702 0.04 . 1 . . . . 20 R HA . 16778 1
217 . 1 1 20 20 ARG HB2 H 1 1.543 0.04 . 2 . . . . 20 R HB2 . 16778 1
218 . 1 1 20 20 ARG HB3 H 1 1.543 0.04 . 2 . . . . 20 R HB3 . 16778 1
219 . 1 1 20 20 ARG HD2 H 1 2.997 0.04 . 2 . . . . 20 R HD2 . 16778 1
220 . 1 1 20 20 ARG HD3 H 1 2.997 0.04 . 2 . . . . 20 R HD3 . 16778 1
221 . 1 1 20 20 ARG HE H 1 6.487 0.04 . 1 . . . . 20 R HE . 16778 1
222 . 1 1 20 20 ARG HG2 H 1 1.071 0.04 . 2 . . . . 20 R HG2 . 16778 1
223 . 1 1 20 20 ARG HG3 H 1 1.071 0.04 . 2 . . . . 20 R HG3 . 16778 1
224 . 1 1 20 20 ARG CA C 13 54.55 0.40 . 1 . . . . 20 R CA . 16778 1
225 . 1 1 20 20 ARG CB C 13 33.231 0.40 . 1 . . . . 20 R CB . 16778 1
226 . 1 1 20 20 ARG CD C 13 42.661 0.40 . 1 . . . . 20 R CD . 16778 1
227 . 1 1 20 20 ARG CG C 13 25.369 0.40 . 1 . . . . 20 R CG . 16778 1
228 . 1 1 20 20 ARG N N 15 124.12 0.40 . 1 . . . . 20 R N . 16778 1
229 . 1 1 20 20 ARG NE N 15 118.499 0.40 . 1 . . . . 20 R NE . 16778 1
230 . 1 1 21 21 VAL H H 1 8.195 0.04 . 1 . . . . 21 V H . 16778 1
231 . 1 1 21 21 VAL HA H 1 4.614 0.04 . 1 . . . . 21 V HA . 16778 1
232 . 1 1 21 21 VAL HB H 1 1.69 0.04 . 1 . . . . 21 V HB . 16778 1
233 . 1 1 21 21 VAL HG11 H 1 0.705 0.04 . 2 . . . . 21 V HG11 . 16778 1
234 . 1 1 21 21 VAL HG12 H 1 0.705 0.04 . 2 . . . . 21 V HG12 . 16778 1
235 . 1 1 21 21 VAL HG13 H 1 0.705 0.04 . 2 . . . . 21 V HG13 . 16778 1
236 . 1 1 21 21 VAL HG21 H 1 0.705 0.04 . 2 . . . . 21 V HG21 . 16778 1
237 . 1 1 21 21 VAL HG22 H 1 0.705 0.04 . 2 . . . . 21 V HG22 . 16778 1
238 . 1 1 21 21 VAL HG23 H 1 0.705 0.04 . 2 . . . . 21 V HG23 . 16778 1
239 . 1 1 21 21 VAL CA C 13 61.04 0.40 . 1 . . . . 21 V CA . 16778 1
240 . 1 1 21 21 VAL CB C 13 33.09 0.40 . 1 . . . . 21 V CB . 16778 1
241 . 1 1 21 21 VAL CG1 C 13 21.27 0.40 . 2 . . . . 21 V CG1 . 16778 1
242 . 1 1 21 21 VAL CG2 C 13 21.27 0.40 . 2 . . . . 21 V CG2 . 16778 1
243 . 1 1 21 21 VAL N N 15 119.325 0.40 . 1 . . . . 21 V N . 16778 1
244 . 1 1 22 22 ARG H H 1 8.974 0.04 . 1 . . . . 22 R H . 16778 1
245 . 1 1 22 22 ARG HA H 1 4.419 0.04 . 1 . . . . 22 R HA . 16778 1
246 . 1 1 22 22 ARG HB2 H 1 1.454 0.04 . 2 . . . . 22 R HB2 . 16778 1
247 . 1 1 22 22 ARG HB3 H 1 1.454 0.04 . 2 . . . . 22 R HB3 . 16778 1
248 . 1 1 22 22 ARG HD2 H 1 3.013 0.04 . 2 . . . . 22 R HD2 . 16778 1
249 . 1 1 22 22 ARG HD3 H 1 3.013 0.04 . 2 . . . . 22 R HD3 . 16778 1
250 . 1 1 22 22 ARG HG2 H 1 1.286 0.04 . 2 . . . . 22 R HG2 . 16778 1
251 . 1 1 22 22 ARG HG3 H 1 1.286 0.04 . 2 . . . . 22 R HG3 . 16778 1
252 . 1 1 22 22 ARG CA C 13 54.99 0.40 . 1 . . . . 22 R CA . 16778 1
253 . 1 1 22 22 ARG CB C 13 33.6 0.40 . 1 . . . . 22 R CB . 16778 1
254 . 1 1 22 22 ARG CD C 13 43.42 0.40 . 1 . . . . 22 R CD . 16778 1
255 . 1 1 22 22 ARG CG C 13 27.74 0.40 . 1 . . . . 22 R CG . 16778 1
256 . 1 1 22 22 ARG N N 15 128.805 0.40 . 1 . . . . 22 R N . 16778 1
257 . 1 1 23 23 LYS HA H 1 3.731 0.04 . 1 . . . . 23 K HA . 16778 1
258 . 1 1 23 23 LYS HB2 H 1 1.852 0.04 . 2 . . . . 23 K HB2 . 16778 1
259 . 1 1 23 23 LYS HB3 H 1 1.852 0.04 . 2 . . . . 23 K HB3 . 16778 1
260 . 1 1 23 23 LYS HD2 H 1 1.56 0.04 . 2 . . . . 23 K HD2 . 16778 1
261 . 1 1 23 23 LYS HD3 H 1 1.56 0.04 . 2 . . . . 23 K HD3 . 16778 1
262 . 1 1 23 23 LYS HE2 H 1 2.862 0.04 . 2 . . . . 23 K HE2 . 16778 1
263 . 1 1 23 23 LYS HE3 H 1 2.862 0.04 . 2 . . . . 23 K HE3 . 16778 1
264 . 1 1 23 23 LYS HG2 H 1 1.259 0.04 . 2 . . . . 23 K HG2 . 16778 1
265 . 1 1 23 23 LYS HG3 H 1 1.259 0.04 . 2 . . . . 23 K HG3 . 16778 1
266 . 1 1 23 23 LYS CA C 13 57.101 0.40 . 1 . . . . 23 K CA . 16778 1
267 . 1 1 23 23 LYS CB C 13 30.34 0.40 . 1 . . . . 23 K CB . 16778 1
268 . 1 1 23 23 LYS CD C 13 29.36 0.40 . 1 . . . . 23 K CD . 16778 1
269 . 1 1 23 23 LYS CE C 13 42.31 0.40 . 1 . . . . 23 K CE . 16778 1
270 . 1 1 23 23 LYS CG C 13 25.63 0.40 . 1 . . . . 23 K CG . 16778 1
271 . 1 1 24 24 GLY H H 1 8.269 0.04 . 1 . . . . 24 G H . 16778 1
272 . 1 1 24 24 GLY HA2 H 1 3.983 0.04 . 2 . . . . 24 G HA2 . 16778 1
273 . 1 1 24 24 GLY HA3 H 1 3.983 0.04 . 2 . . . . 24 G HA3 . 16778 1
274 . 1 1 24 24 GLY CA C 13 45.49 0.40 . 1 . . . . 24 G CA . 16778 1
275 . 1 1 24 24 GLY N N 15 102.697 0.40 . 1 . . . . 24 G N . 16778 1
276 . 1 1 25 25 LYS H H 1 7.71 0.04 . 1 . . . . 25 K H . 16778 1
277 . 1 1 25 25 LYS HA H 1 4.534 0.04 . 1 . . . . 25 K HA . 16778 1
278 . 1 1 25 25 LYS HB2 H 1 1.923 0.04 . 2 . . . . 25 K HB2 . 16778 1
279 . 1 1 25 25 LYS HB3 H 1 1.923 0.04 . 2 . . . . 25 K HB3 . 16778 1
280 . 1 1 25 25 LYS HD2 H 1 1.644 0.04 . 2 . . . . 25 K HD2 . 16778 1
281 . 1 1 25 25 LYS HD3 H 1 1.644 0.04 . 2 . . . . 25 K HD3 . 16778 1
282 . 1 1 25 25 LYS HE2 H 1 2.952 0.04 . 2 . . . . 25 K HE2 . 16778 1
283 . 1 1 25 25 LYS HE3 H 1 2.952 0.04 . 2 . . . . 25 K HE3 . 16778 1
284 . 1 1 25 25 LYS HG2 H 1 1.368 0.04 . 2 . . . . 25 K HG2 . 16778 1
285 . 1 1 25 25 LYS HG3 H 1 1.368 0.04 . 2 . . . . 25 K HG3 . 16778 1
286 . 1 1 25 25 LYS CA C 13 54.42 0.40 . 1 . . . . 25 K CA . 16778 1
287 . 1 1 25 25 LYS CB C 13 33.91 0.40 . 1 . . . . 25 K CB . 16778 1
288 . 1 1 25 25 LYS CD C 13 28.62 0.40 . 1 . . . . 25 K CD . 16778 1
289 . 1 1 25 25 LYS CE C 13 42.31 0.40 . 1 . . . . 25 K CE . 16778 1
290 . 1 1 25 25 LYS CG C 13 24.39 0.40 . 1 . . . . 25 K CG . 16778 1
291 . 1 1 25 25 LYS N N 15 121.695 0.40 . 1 . . . . 25 K N . 16778 1
292 . 1 1 26 26 VAL H H 1 8.605 0.04 . 1 . . . . 26 V H . 16778 1
293 . 1 1 26 26 VAL HA H 1 4.143 0.04 . 1 . . . . 26 V HA . 16778 1
294 . 1 1 26 26 VAL HB H 1 1.701 0.04 . 1 . . . . 26 V HB . 16778 1
295 . 1 1 26 26 VAL HG11 H 1 0.846 0.04 . 2 . . . . 26 V HG11 . 16778 1
296 . 1 1 26 26 VAL HG12 H 1 0.846 0.04 . 2 . . . . 26 V HG12 . 16778 1
297 . 1 1 26 26 VAL HG13 H 1 0.846 0.04 . 2 . . . . 26 V HG13 . 16778 1
298 . 1 1 26 26 VAL HG21 H 1 0.846 0.04 . 2 . . . . 26 V HG21 . 16778 1
299 . 1 1 26 26 VAL HG22 H 1 0.846 0.04 . 2 . . . . 26 V HG22 . 16778 1
300 . 1 1 26 26 VAL HG23 H 1 0.846 0.04 . 2 . . . . 26 V HG23 . 16778 1
301 . 1 1 26 26 VAL CA C 13 63.2 0.40 . 1 . . . . 26 V CA . 16778 1
302 . 1 1 26 26 VAL CB C 13 32.35 0.40 . 1 . . . . 26 V CB . 16778 1
303 . 1 1 26 26 VAL CG1 C 13 22.4 0.40 . 2 . . . . 26 V CG1 . 16778 1
304 . 1 1 26 26 VAL CG2 C 13 22.52 0.40 . 2 . . . . 26 V CG2 . 16778 1
305 . 1 1 26 26 VAL N N 15 124.335 0.40 . 1 . . . . 26 V N . 16778 1
306 . 1 1 27 27 GLU H H 1 8.885 0.04 . 1 . . . . 27 E H . 16778 1
307 . 1 1 27 27 GLU HA H 1 4.886 0.04 . 1 . . . . 27 E HA . 16778 1
308 . 1 1 27 27 GLU HB2 H 1 1.758 0.04 . 2 . . . . 27 E HB2 . 16778 1
309 . 1 1 27 27 GLU HB3 H 1 1.758 0.04 . 2 . . . . 27 E HB3 . 16778 1
310 . 1 1 27 27 GLU HG2 H 1 2.013 0.04 . 2 . . . . 27 E HG2 . 16778 1
311 . 1 1 27 27 GLU HG3 H 1 2.013 0.04 . 2 . . . . 27 E HG3 . 16778 1
312 . 1 1 27 27 GLU CA C 13 53.98 0.40 . 1 . . . . 27 E CA . 16778 1
313 . 1 1 27 27 GLU CB C 13 35.59 0.40 . 1 . . . . 27 E CB . 16778 1
314 . 1 1 27 27 GLU CG C 13 36.58 0.40 . 1 . . . . 27 E CG . 16778 1
315 . 1 1 27 27 GLU N N 15 126.24 0.40 . 1 . . . . 27 E N . 16778 1
316 . 1 1 28 28 TYR H H 1 9.305 0.04 . 1 . . . . 28 Y H . 16778 1
317 . 1 1 28 28 TYR HA H 1 5.33 0.04 . 1 . . . . 28 Y HA . 16778 1
318 . 1 1 28 28 TYR HB2 H 1 2.687 0.04 . 2 . . . . 28 Y HB2 . 16778 1
319 . 1 1 28 28 TYR HB3 H 1 2.687 0.04 . 2 . . . . 28 Y HB3 . 16778 1
320 . 1 1 28 28 TYR HD1 H 1 6.669 0.04 . 3 . . . . 28 Y HD1 . 16778 1
321 . 1 1 28 28 TYR HD2 H 1 6.669 0.04 . 3 . . . . 28 Y HD2 . 16778 1
322 . 1 1 28 28 TYR HE1 H 1 6.502 0.04 . 3 . . . . 28 Y HE1 . 16778 1
323 . 1 1 28 28 TYR HE2 H 1 6.502 0.04 . 3 . . . . 28 Y HE2 . 16778 1
324 . 1 1 28 28 TYR CA C 13 56.21 0.40 . 1 . . . . 28 Y CA . 16778 1
325 . 1 1 28 28 TYR CB C 13 42.508 0.40 . 1 . . . . 28 Y CB . 16778 1
326 . 1 1 28 28 TYR CD1 C 13 132.805 0.40 . 3 . . . . 28 Y CD1 . 16778 1
327 . 1 1 28 28 TYR CD2 C 13 132.827 0.40 . 3 . . . . 28 Y CD2 . 16778 1
328 . 1 1 28 28 TYR CE1 C 13 117.024 0.40 . 3 . . . . 28 Y CE1 . 16778 1
329 . 1 1 28 28 TYR N N 15 117.704 0.40 . 1 . . . . 28 Y N . 16778 1
330 . 1 1 29 29 LEU H H 1 8.029 0.04 . 1 . . . . 29 L H . 16778 1
331 . 1 1 29 29 LEU HA H 1 3.64 0.04 . 1 . . . . 29 L HA . 16778 1
332 . 1 1 29 29 LEU HB2 H 1 0.79 0.04 . 2 . . . . 29 L HB2 . 16778 1
333 . 1 1 29 29 LEU HB3 H 1 0.79 0.04 . 2 . . . . 29 L HB3 . 16778 1
334 . 1 1 29 29 LEU HD11 H 1 0.27 0.04 . 2 . . . . 29 L HD11 . 16778 1
335 . 1 1 29 29 LEU HD12 H 1 0.27 0.04 . 2 . . . . 29 L HD12 . 16778 1
336 . 1 1 29 29 LEU HD13 H 1 0.27 0.04 . 2 . . . . 29 L HD13 . 16778 1
337 . 1 1 29 29 LEU HD21 H 1 0.27 0.04 . 2 . . . . 29 L HD21 . 16778 1
338 . 1 1 29 29 LEU HD22 H 1 0.27 0.04 . 2 . . . . 29 L HD22 . 16778 1
339 . 1 1 29 29 LEU HD23 H 1 0.27 0.04 . 2 . . . . 29 L HD23 . 16778 1
340 . 1 1 29 29 LEU HG H 1 0.5 0.04 . 1 . . . . 29 L HG . 16778 1
341 . 1 1 29 29 LEU CA C 13 53.62 0.40 . 1 . . . . 29 L CA . 16778 1
342 . 1 1 29 29 LEU CB C 13 40.55 0.40 . 1 . . . . 29 L CB . 16778 1
343 . 1 1 29 29 LEU CD1 C 13 25.75 0.40 . 2 . . . . 29 L CD1 . 16778 1
344 . 1 1 29 29 LEU CD2 C 13 20.52 0.40 . 2 . . . . 29 L CD2 . 16778 1
345 . 1 1 29 29 LEU CG C 13 27.0 0.40 . 1 . . . . 29 L CG . 16778 1
346 . 1 1 29 29 LEU N N 15 127.352 0.40 . 1 . . . . 29 L N . 16778 1
347 . 1 1 30 30 VAL H H 1 8.664 0.04 . 1 . . . . 30 V H . 16778 1
348 . 1 1 30 30 VAL HA H 1 4.04 0.04 . 1 . . . . 30 V HA . 16778 1
349 . 1 1 30 30 VAL HB H 1 1.391 0.04 . 1 . . . . 30 V HB . 16778 1
350 . 1 1 30 30 VAL HG11 H 1 0.186 0.04 . 2 . . . . 30 V HG11 . 16778 1
351 . 1 1 30 30 VAL HG12 H 1 0.186 0.04 . 2 . . . . 30 V HG12 . 16778 1
352 . 1 1 30 30 VAL HG13 H 1 0.186 0.04 . 2 . . . . 30 V HG13 . 16778 1
353 . 1 1 30 30 VAL HG21 H 1 0.186 0.04 . 2 . . . . 30 V HG21 . 16778 1
354 . 1 1 30 30 VAL HG22 H 1 0.186 0.04 . 2 . . . . 30 V HG22 . 16778 1
355 . 1 1 30 30 VAL HG23 H 1 0.186 0.04 . 2 . . . . 30 V HG23 . 16778 1
356 . 1 1 30 30 VAL CA C 13 60.585 0.40 . 1 . . . . 30 V CA . 16778 1
357 . 1 1 30 30 VAL CB C 13 33.83 0.40 . 1 . . . . 30 V CB . 16778 1
358 . 1 1 30 30 VAL CG1 C 13 20.902 0.40 . 2 . . . . 30 V CG1 . 16778 1
359 . 1 1 30 30 VAL CG2 C 13 21.729 0.40 . 2 . . . . 30 V CG2 . 16778 1
360 . 1 1 30 30 VAL N N 15 126.253 0.40 . 1 . . . . 30 V N . 16778 1
361 . 1 1 31 31 LYS H H 1 8.08 0.04 . 1 . . . . 31 K H . 16778 1
362 . 1 1 31 31 LYS HA H 1 4.476 0.04 . 1 . . . . 31 K HA . 16778 1
363 . 1 1 31 31 LYS CA C 13 56.81 0.40 . 1 . . . . 31 K CA . 16778 1
364 . 1 1 31 31 LYS CB C 13 30.977 0.40 . 1 . . . . 31 K CB . 16778 1
365 . 1 1 31 31 LYS N N 15 124.633 0.40 . 1 . . . . 31 K N . 16778 1
366 . 1 1 32 32 TRP H H 1 8.629 0.04 . 1 . . . . 32 W H . 16778 1
367 . 1 1 32 32 TRP HA H 1 4.775 0.04 . 1 . . . . 32 W HA . 16778 1
368 . 1 1 32 32 TRP HB2 H 1 3.287 0.04 . 2 . . . . 32 W HB2 . 16778 1
369 . 1 1 32 32 TRP HB3 H 1 3.287 0.04 . 2 . . . . 32 W HB3 . 16778 1
370 . 1 1 32 32 TRP HD1 H 1 7.224 0.04 . 1 . . . . 32 W HD1 . 16778 1
371 . 1 1 32 32 TRP HE1 H 1 10.402 0.04 . 1 . . . . 32 W HE1 . 16778 1
372 . 1 1 32 32 TRP HE3 H 1 7.335 0.04 . 1 . . . . 32 W HE3 . 16778 1
373 . 1 1 32 32 TRP HH2 H 1 6.872 0.04 . 1 . . . . 32 W HH2 . 16778 1
374 . 1 1 32 32 TRP HZ2 H 1 7.452 0.04 . 1 . . . . 32 W HZ2 . 16778 1
375 . 1 1 32 32 TRP HZ3 H 1 7.018 0.04 . 1 . . . . 32 W HZ3 . 16778 1
376 . 1 1 32 32 TRP CA C 13 56.355 0.40 . 1 . . . . 32 W CA . 16778 1
377 . 1 1 32 32 TRP CB C 13 31.218 0.40 . 1 . . . . 32 W CB . 16778 1
378 . 1 1 32 32 TRP CD1 C 13 127.741 0.40 . 1 . . . . 32 W CD1 . 16778 1
379 . 1 1 32 32 TRP CE3 C 13 120.502 0.40 . 1 . . . . 32 W CE3 . 16778 1
380 . 1 1 32 32 TRP CH2 C 13 124.2 0.40 . 1 . . . . 32 W CH2 . 16778 1
381 . 1 1 32 32 TRP CZ2 C 13 114.629 0.40 . 1 . . . . 32 W CZ2 . 16778 1
382 . 1 1 32 32 TRP N N 15 130.882 0.40 . 1 . . . . 32 W N . 16778 1
383 . 1 1 32 32 TRP NE1 N 15 130.689 0.40 . 1 . . . . 32 W NE1 . 16778 1
384 . 1 1 33 33 LYS H H 1 9.453 0.04 . 1 . . . . 33 K H . 16778 1
385 . 1 1 33 33 LYS HA H 1 4.16 0.04 . 1 . . . . 33 K HA . 16778 1
386 . 1 1 33 33 LYS HB2 H 1 1.794 0.04 . 2 . . . . 33 K HB2 . 16778 1
387 . 1 1 33 33 LYS HB3 H 1 1.794 0.04 . 2 . . . . 33 K HB3 . 16778 1
388 . 1 1 33 33 LYS HD2 H 1 1.441 0.04 . 2 . . . . 33 K HD2 . 16778 1
389 . 1 1 33 33 LYS HD3 H 1 1.441 0.04 . 2 . . . . 33 K HD3 . 16778 1
390 . 1 1 33 33 LYS HE2 H 1 2.7 0.04 . 2 . . . . 33 K HE2 . 16778 1
391 . 1 1 33 33 LYS HE3 H 1 2.7 0.04 . 2 . . . . 33 K HE3 . 16778 1
392 . 1 1 33 33 LYS HG2 H 1 0.961 0.04 . 2 . . . . 33 K HG2 . 16778 1
393 . 1 1 33 33 LYS HG3 H 1 0.961 0.04 . 2 . . . . 33 K HG3 . 16778 1
394 . 1 1 33 33 LYS CA C 13 58.787 0.40 . 1 . . . . 33 K CA . 16778 1
395 . 1 1 33 33 LYS CB C 13 31.724 0.40 . 1 . . . . 33 K CB . 16778 1
396 . 1 1 33 33 LYS CD C 13 29.691 0.40 . 1 . . . . 33 K CD . 16778 1
397 . 1 1 33 33 LYS CE C 13 42.2 0.40 . 1 . . . . 33 K CE . 16778 1
398 . 1 1 33 33 LYS CG C 13 24.544 0.40 . 1 . . . . 33 K CG . 16778 1
399 . 1 1 33 33 LYS N N 15 125.628 0.40 . 1 . . . . 33 K N . 16778 1
400 . 1 1 34 34 GLY HA2 H 1 3.951 0.04 . 2 . . . . 34 G HA2 . 16778 1
401 . 1 1 34 34 GLY HA3 H 1 3.951 0.04 . 2 . . . . 34 G HA3 . 16778 1
402 . 1 1 34 34 GLY CA C 13 45.404 0.40 . 1 . . . . 34 G CA . 16778 1
403 . 1 1 35 35 TRP H H 1 7.65 0.04 . 1 . . . . 35 W H . 16778 1
404 . 1 1 35 35 TRP HA H 1 4.887 0.04 . 1 . . . . 35 W HA . 16778 1
405 . 1 1 35 35 TRP HB2 H 1 3.083 0.04 . 2 . . . . 35 W HB2 . 16778 1
406 . 1 1 35 35 TRP HB3 H 1 3.083 0.04 . 2 . . . . 35 W HB3 . 16778 1
407 . 1 1 35 35 TRP HD1 H 1 6.926 0.04 . 1 . . . . 35 W HD1 . 16778 1
408 . 1 1 35 35 TRP HE1 H 1 10.209 0.04 . 1 . . . . 35 W HE1 . 16778 1
409 . 1 1 35 35 TRP HE3 H 1 6.66 0.04 . 1 . . . . 35 W HE3 . 16778 1
410 . 1 1 35 35 TRP HH2 H 1 6.888 0.04 . 1 . . . . 35 W HH2 . 16778 1
411 . 1 1 35 35 TRP HZ2 H 1 7.056 0.04 . 1 . . . . 35 W HZ2 . 16778 1
412 . 1 1 35 35 TRP HZ3 H 1 6.574 0.04 . 1 . . . . 35 W HZ3 . 16778 1
413 . 1 1 35 35 TRP CA C 13 54.4 0.40 . 1 . . . . 35 W CA . 16778 1
414 . 1 1 35 35 TRP CB C 13 31.49 0.40 . 1 . . . . 35 W CB . 16778 1
415 . 1 1 35 35 TRP CD1 C 13 126.917 0.40 . 1 . . . . 35 W CD1 . 16778 1
416 . 1 1 35 35 TRP CE3 C 13 119.808 0.40 . 1 . . . . 35 W CE3 . 16778 1
417 . 1 1 35 35 TRP CH2 C 13 124.151 0.40 . 1 . . . . 35 W CH2 . 16778 1
418 . 1 1 35 35 TRP CZ2 C 13 114.385 0.40 . 1 . . . . 35 W CZ2 . 16778 1
419 . 1 1 35 35 TRP CZ3 C 13 121.618 0.40 . 1 . . . . 35 W CZ3 . 16778 1
420 . 1 1 35 35 TRP N N 15 119.989 0.40 . 1 . . . . 35 W N . 16778 1
421 . 1 1 35 35 TRP NE1 N 15 129.817 0.40 . 1 . . . . 35 W NE1 . 16778 1
422 . 1 1 36 36 PRO HA H 1 4.845 0.04 . 1 . . . . 36 P HA . 16778 1
423 . 1 1 36 36 PRO HB2 H 1 2.618 0.04 . 2 . . . . 36 P HB2 . 16778 1
424 . 1 1 36 36 PRO HB3 H 1 2.618 0.04 . 2 . . . . 36 P HB3 . 16778 1
425 . 1 1 36 36 PRO HD2 H 1 3.94 0.04 . 2 . . . . 36 P HD2 . 16778 1
426 . 1 1 36 36 PRO HD3 H 1 3.94 0.04 . 2 . . . . 36 P HD3 . 16778 1
427 . 1 1 36 36 PRO HG2 H 1 2.194 0.04 . 2 . . . . 36 P HG2 . 16778 1
428 . 1 1 36 36 PRO HG3 H 1 2.194 0.04 . 2 . . . . 36 P HG3 . 16778 1
429 . 1 1 36 36 PRO CA C 13 62.586 0.40 . 1 . . . . 36 P CA . 16778 1
430 . 1 1 36 36 PRO CB C 13 31.724 0.40 . 1 . . . . 36 P CB . 16778 1
431 . 1 1 36 36 PRO CD C 13 51.626 0.40 . 1 . . . . 36 P CD . 16778 1
432 . 1 1 36 36 PRO CG C 13 27.991 0.40 . 1 . . . . 36 P CG . 16778 1
433 . 1 1 37 37 PRO HG2 H 1 2.165 0.04 . 2 . . . . 37 P HG2 . 16778 1
434 . 1 1 37 37 PRO HG3 H 1 2.165 0.04 . 2 . . . . 37 P HG3 . 16778 1
435 . 1 1 37 37 PRO CA C 13 64.08 0.40 . 1 . . . . 37 P CA . 16778 1
436 . 1 1 37 37 PRO CB C 13 32.594 0.40 . 1 . . . . 37 P CB . 16778 1
437 . 1 1 38 38 LYS HA H 1 4.171 0.04 . 1 . . . . 38 K HA . 16778 1
438 . 1 1 38 38 LYS HB2 H 1 2.24 0.04 . 2 . . . . 38 K HB2 . 16778 1
439 . 1 1 38 38 LYS HB3 H 1 2.24 0.04 . 2 . . . . 38 K HB3 . 16778 1
440 . 1 1 38 38 LYS HD2 H 1 1.724 0.04 . 2 . . . . 38 K HD2 . 16778 1
441 . 1 1 38 38 LYS HD3 H 1 1.724 0.04 . 2 . . . . 38 K HD3 . 16778 1
442 . 1 1 38 38 LYS HE2 H 1 2.959 0.04 . 2 . . . . 38 K HE2 . 16778 1
443 . 1 1 38 38 LYS HE3 H 1 2.959 0.04 . 2 . . . . 38 K HE3 . 16778 1
444 . 1 1 38 38 LYS HG2 H 1 1.267 0.04 . 2 . . . . 38 K HG2 . 16778 1
445 . 1 1 38 38 LYS HG3 H 1 1.267 0.04 . 2 . . . . 38 K HG3 . 16778 1
446 . 1 1 38 38 LYS CA C 13 58.480 0.40 . 1 . . . . 38 K CA . 16778 1
447 . 1 1 38 38 LYS CB C 13 32.117 0.40 . 1 . . . . 38 K CB . 16778 1
448 . 1 1 38 38 LYS CD C 13 28.979 0.40 . 1 . . . . 38 K CD . 16778 1
449 . 1 1 38 38 LYS CE C 13 43.164 0.40 . 1 . . . . 38 K CE . 16778 1
450 . 1 1 38 38 LYS CG C 13 25.991 0.40 . 1 . . . . 38 K CG . 16778 1
451 . 1 1 39 39 TYR HA H 1 4.501 0.04 . 1 . . . . 39 Y HA . 16778 1
452 . 1 1 39 39 TYR HB2 H 1 3.299 0.04 . 2 . . . . 39 Y HB2 . 16778 1
453 . 1 1 39 39 TYR HB3 H 1 3.299 0.04 . 2 . . . . 39 Y HB3 . 16778 1
454 . 1 1 39 39 TYR HD1 H 1 7.138 0.04 . 3 . . . . 39 Y HD1 . 16778 1
455 . 1 1 39 39 TYR HD2 H 1 7.138 0.04 . 3 . . . . 39 Y HD2 . 16778 1
456 . 1 1 39 39 TYR HE1 H 1 6.84 0.04 . 3 . . . . 39 Y HE1 . 16778 1
457 . 1 1 39 39 TYR HE2 H 1 6.84 0.04 . 3 . . . . 39 Y HE2 . 16778 1
458 . 1 1 39 39 TYR CA C 13 58.574 0.40 . 1 . . . . 39 Y CA . 16778 1
459 . 1 1 39 39 TYR CB C 13 38.32 0.40 . 1 . . . . 39 Y CB . 16778 1
460 . 1 1 39 39 TYR CD1 C 13 133.138 0.40 . 3 . . . . 39 Y CD1 . 16778 1
461 . 1 1 39 39 TYR CE1 C 13 118.204 0.40 . 3 . . . . 39 Y CE1 . 16778 1
462 . 1 1 40 40 SER H H 1 7.77 0.04 . 1 . . . . 40 S H . 16778 1
463 . 1 1 40 40 SER HA H 1 4.848 0.04 . 1 . . . . 40 S HA . 16778 1
464 . 1 1 40 40 SER HB2 H 1 3.548 0.04 . 2 . . . . 40 S HB2 . 16778 1
465 . 1 1 40 40 SER HB3 H 1 3.548 0.04 . 2 . . . . 40 S HB3 . 16778 1
466 . 1 1 40 40 SER HG H 1 4.488 0.04 . 1 . . . . 40 S HG . 16778 1
467 . 1 1 40 40 SER CA C 13 61.28 0.40 . 1 . . . . 40 S CA . 16778 1
468 . 1 1 40 40 SER CB C 13 64.319 0.40 . 1 . . . . 40 S CB . 16778 1
469 . 1 1 40 40 SER N N 15 116.72 0.40 . 1 . . . . 40 S N . 16778 1
470 . 1 1 41 41 THR H H 1 7.826 0.04 . 1 . . . . 41 T H . 16778 1
471 . 1 1 41 41 THR HA H 1 4.64 0.04 . 1 . . . . 41 T HA . 16778 1
472 . 1 1 41 41 THR HB H 1 4.322 0.04 . 1 . . . . 41 T HB . 16778 1
473 . 1 1 41 41 THR HG1 H 1 4.83 0.04 . 1 . . . . 41 T HG1 . 16778 1
474 . 1 1 41 41 THR HG21 H 1 1.247 0.04 . 1 . . . . 41 T HG21 . 16778 1
475 . 1 1 41 41 THR HG22 H 1 1.247 0.04 . 1 . . . . 41 T HG22 . 16778 1
476 . 1 1 41 41 THR HG23 H 1 1.247 0.04 . 1 . . . . 41 T HG23 . 16778 1
477 . 1 1 41 41 THR CA C 13 59.61 0.40 . 1 . . . . 41 T CA . 16778 1
478 . 1 1 41 41 THR CB C 13 71.865 0.40 . 1 . . . . 41 T CB . 16778 1
479 . 1 1 41 41 THR CG2 C 13 23.855 0.40 . 1 . . . . 41 T CG2 . 16778 1
480 . 1 1 41 41 THR N N 15 113.694 0.40 . 1 . . . . 41 T N . 16778 1
481 . 1 1 42 42 TRP H H 1 8.57 0.04 . 1 . . . . 42 W H . 16778 1
482 . 1 1 42 42 TRP HA H 1 4.84 0.04 . 1 . . . . 42 W HA . 16778 1
483 . 1 1 42 42 TRP HB2 H 1 2.873 0.04 . 2 . . . . 42 W HB2 . 16778 1
484 . 1 1 42 42 TRP HB3 H 1 2.873 0.04 . 2 . . . . 42 W HB3 . 16778 1
485 . 1 1 42 42 TRP HD1 H 1 7.109 0.04 . 1 . . . . 42 W HD1 . 16778 1
486 . 1 1 42 42 TRP HE1 H 1 9.99 0.04 . 1 . . . . 42 W HE1 . 16778 1
487 . 1 1 42 42 TRP HE3 H 1 6.834 0.04 . 1 . . . . 42 W HE3 . 16778 1
488 . 1 1 42 42 TRP HH2 H 1 6.645 0.04 . 1 . . . . 42 W HH2 . 16778 1
489 . 1 1 42 42 TRP HZ2 H 1 7.311 0.04 . 1 . . . . 42 W HZ2 . 16778 1
490 . 1 1 42 42 TRP HZ3 H 1 6.574 0.04 . 1 . . . . 42 W HZ3 . 16778 1
491 . 1 1 42 42 TRP CA C 13 56.71 0.40 . 1 . . . . 42 W CA . 16778 1
492 . 1 1 42 42 TRP CB C 13 29.61 0.40 . 1 . . . . 42 W CB . 16778 1
493 . 1 1 42 42 TRP CD1 C 13 127.615 0.40 . 1 . . . . 42 W CD1 . 16778 1
494 . 1 1 42 42 TRP CE3 C 13 120.196 0.40 . 1 . . . . 42 W CE3 . 16778 1
495 . 1 1 42 42 TRP CH2 C 13 122.91 0.40 . 1 . . . . 42 W CH2 . 16778 1
496 . 1 1 42 42 TRP CZ2 C 13 114.576 0.40 . 1 . . . . 42 W CZ2 . 16778 1
497 . 1 1 42 42 TRP CZ3 C 13 121.828 0.40 . 1 . . . . 42 W CZ3 . 16778 1
498 . 1 1 42 42 TRP N N 15 122.6 0.40 . 1 . . . . 42 W N . 16778 1
499 . 1 1 42 42 TRP NE1 N 15 129.62 0.40 . 1 . . . . 42 W NE1 . 16778 1
500 . 1 1 43 43 GLU H H 1 9.73 0.04 . 1 . . . . 43 E H . 16778 1
501 . 1 1 43 43 GLU HA H 1 5.161 0.04 . 1 . . . . 43 E HA . 16778 1
502 . 1 1 43 43 GLU HB2 H 1 1.629 0.04 . 2 . . . . 43 E HB2 . 16778 1
503 . 1 1 43 43 GLU HB3 H 1 1.629 0.04 . 2 . . . . 43 E HB3 . 16778 1
504 . 1 1 43 43 GLU HG2 H 1 2.385 0.04 . 2 . . . . 43 E HG2 . 16778 1
505 . 1 1 43 43 GLU HG3 H 1 2.385 0.04 . 2 . . . . 43 E HG3 . 16778 1
506 . 1 1 43 43 GLU CA C 13 52.09 0.40 . 1 . . . . 43 E CA . 16778 1
507 . 1 1 43 43 GLU CB C 13 32.206 0.40 . 1 . . . . 43 E CB . 16778 1
508 . 1 1 43 43 GLU CG C 13 35.449 0.40 . 1 . . . . 43 E CG . 16778 1
509 . 1 1 43 43 GLU N N 15 124.841 0.40 . 1 . . . . 43 E N . 16778 1
510 . 1 1 44 44 PRO HA H 1 4.679 0.04 . 1 . . . . 44 P HA . 16778 1
511 . 1 1 44 44 PRO HB2 H 1 2.29 0.04 . 2 . . . . 44 P HB2 . 16778 1
512 . 1 1 44 44 PRO HB3 H 1 2.29 0.04 . 2 . . . . 44 P HB3 . 16778 1
513 . 1 1 44 44 PRO HD2 H 1 3.717 0.04 . 2 . . . . 44 P HD2 . 16778 1
514 . 1 1 44 44 PRO HD3 H 1 3.717 0.04 . 2 . . . . 44 P HD3 . 16778 1
515 . 1 1 44 44 PRO HG2 H 1 1.697 0.04 . 2 . . . . 44 P HG2 . 16778 1
516 . 1 1 44 44 PRO HG3 H 1 1.697 0.04 . 2 . . . . 44 P HG3 . 16778 1
517 . 1 1 44 44 PRO CA C 13 62.55 0.40 . 1 . . . . 44 P CA . 16778 1
518 . 1 1 44 44 PRO CB C 13 32.65 0.40 . 1 . . . . 44 P CB . 16778 1
519 . 1 1 44 44 PRO CD C 13 51.137 0.40 . 1 . . . . 44 P CD . 16778 1
520 . 1 1 44 44 PRO CG C 13 26.738 0.40 . 1 . . . . 44 P CG . 16778 1
521 . 1 1 45 45 GLU H H 1 8.256 0.04 . 1 . . . . 45 E H . 16778 1
522 . 1 1 45 45 GLU HA H 1 3.982 0.04 . 1 . . . . 45 E HA . 16778 1
523 . 1 1 45 45 GLU HB2 H 1 2.207 0.04 . 2 . . . . 45 E HB2 . 16778 1
524 . 1 1 45 45 GLU HB3 H 1 2.207 0.04 . 2 . . . . 45 E HB3 . 16778 1
525 . 1 1 45 45 GLU HG2 H 1 2.348 0.04 . 2 . . . . 45 E HG2 . 16778 1
526 . 1 1 45 45 GLU HG3 H 1 2.348 0.04 . 2 . . . . 45 E HG3 . 16778 1
527 . 1 1 45 45 GLU CA C 13 60.097 0.40 . 1 . . . . 45 E CA . 16778 1
528 . 1 1 45 45 GLU CB C 13 30.279 0.40 . 1 . . . . 45 E CB . 16778 1
529 . 1 1 45 45 GLU CG C 13 35.946 0.40 . 1 . . . . 45 E CG . 16778 1
530 . 1 1 45 45 GLU N N 15 120.26 0.40 . 1 . . . . 45 E N . 16778 1
531 . 1 1 46 46 GLU H H 1 9.72 0.04 . 1 . . . . 46 E H . 16778 1
532 . 1 1 46 46 GLU HA H 1 4.219 0.04 . 1 . . . . 46 E HA . 16778 1
533 . 1 1 46 46 GLU HB2 H 1 2.047 0.04 . 2 . . . . 46 E HB2 . 16778 1
534 . 1 1 46 46 GLU HB3 H 1 2.047 0.04 . 2 . . . . 46 E HB3 . 16778 1
535 . 1 1 46 46 GLU HG2 H 1 2.296 0.04 . 2 . . . . 46 E HG2 . 16778 1
536 . 1 1 46 46 GLU HG3 H 1 2.296 0.04 . 2 . . . . 46 E HG3 . 16778 1
537 . 1 1 46 46 GLU CA C 13 58.96 0.40 . 1 . . . . 46 E CA . 16778 1
538 . 1 1 46 46 GLU CB C 13 28.67 0.40 . 1 . . . . 46 E CB . 16778 1
539 . 1 1 46 46 GLU CG C 13 36.515 0.40 . 1 . . . . 46 E CG . 16778 1
540 . 1 1 46 46 GLU N N 15 118.234 0.40 . 1 . . . . 46 E N . 16778 1
541 . 1 1 47 47 HIS H H 1 8.201 0.04 . 1 . . . . 47 H H . 16778 1
542 . 1 1 47 47 HIS HA H 1 4.779 0.04 . 1 . . . . 47 H HA . 16778 1
543 . 1 1 47 47 HIS HB2 H 1 3.428 0.04 . 2 . . . . 47 H HB2 . 16778 1
544 . 1 1 47 47 HIS HB3 H 1 3.428 0.04 . 2 . . . . 47 H HB3 . 16778 1
545 . 1 1 47 47 HIS HD2 H 1 6.679 0.04 . 1 . . . . 47 H HD2 . 16778 1
546 . 1 1 47 47 HIS HE1 H 1 7.73 0.04 . 1 . . . . 47 H HE1 . 16778 1
547 . 1 1 47 47 HIS CA C 13 55.135 0.40 . 1 . . . . 47 H CA . 16778 1
548 . 1 1 47 47 HIS CB C 13 30.261 0.40 . 1 . . . . 47 H CB . 16778 1
549 . 1 1 47 47 HIS CE1 C 13 138.235 0.40 . 1 . . . . 47 H CE1 . 16778 1
550 . 1 1 47 47 HIS N N 15 117.099 0.40 . 1 . . . . 47 H N . 16778 1
551 . 1 1 48 48 ILE H H 1 7.751 0.04 . 1 . . . . 48 I H . 16778 1
552 . 1 1 48 48 ILE HA H 1 4.012 0.04 . 1 . . . . 48 I HA . 16778 1
553 . 1 1 48 48 ILE HB H 1 2.189 0.04 . 1 . . . . 48 I HB . 16778 1
554 . 1 1 48 48 ILE HD11 H 1 0.48 0.04 . 1 . . . . 48 I HD11 . 16778 1
555 . 1 1 48 48 ILE HD12 H 1 0.48 0.04 . 1 . . . . 48 I HD12 . 16778 1
556 . 1 1 48 48 ILE HD13 H 1 0.48 0.04 . 1 . . . . 48 I HD13 . 16778 1
557 . 1 1 48 48 ILE HG12 H 1 1.388 0.04 . 2 . . . . 48 I HG12 . 16778 1
558 . 1 1 48 48 ILE HG13 H 1 1.388 0.04 . 2 . . . . 48 I HG13 . 16778 1
559 . 1 1 48 48 ILE HG21 H 1 0.48 0.04 . 1 . . . . 48 I HG21 . 16778 1
560 . 1 1 48 48 ILE HG22 H 1 0.48 0.04 . 1 . . . . 48 I HG22 . 16778 1
561 . 1 1 48 48 ILE HG23 H 1 0.48 0.04 . 1 . . . . 48 I HG23 . 16778 1
562 . 1 1 48 48 ILE CA C 13 60.19 0.40 . 1 . . . . 48 I CA . 16778 1
563 . 1 1 48 48 ILE CB C 13 35.46 0.40 . 1 . . . . 48 I CB . 16778 1
564 . 1 1 48 48 ILE CD1 C 13 11.32 0.40 . 1 . . . . 48 I CD1 . 16778 1
565 . 1 1 48 48 ILE CG1 C 13 27.635 0.40 . 1 . . . . 48 I CG1 . 16778 1
566 . 1 1 48 48 ILE CG2 C 13 18.875 0.40 . 1 . . . . 48 I CG2 . 16778 1
567 . 1 1 48 48 ILE N N 15 121.502 0.40 . 1 . . . . 48 I N . 16778 1
568 . 1 1 49 49 LEU H H 1 8.375 0.04 . 1 . . . . 49 L H . 16778 1
569 . 1 1 49 49 LEU HA H 1 4.219 0.04 . 1 . . . . 49 L HA . 16778 1
570 . 1 1 49 49 LEU HB2 H 1 1.676 0.04 . 2 . . . . 49 L HB2 . 16778 1
571 . 1 1 49 49 LEU HB3 H 1 1.676 0.04 . 2 . . . . 49 L HB3 . 16778 1
572 . 1 1 49 49 LEU HD11 H 1 0.866 0.04 . 2 . . . . 49 L HD11 . 16778 1
573 . 1 1 49 49 LEU HD12 H 1 0.866 0.04 . 2 . . . . 49 L HD12 . 16778 1
574 . 1 1 49 49 LEU HD13 H 1 0.866 0.04 . 2 . . . . 49 L HD13 . 16778 1
575 . 1 1 49 49 LEU HD21 H 1 0.866 0.04 . 2 . . . . 49 L HD21 . 16778 1
576 . 1 1 49 49 LEU HD22 H 1 0.866 0.04 . 2 . . . . 49 L HD22 . 16778 1
577 . 1 1 49 49 LEU HD23 H 1 0.866 0.04 . 2 . . . . 49 L HD23 . 16778 1
578 . 1 1 49 49 LEU HG H 1 1.641 0.04 . 1 . . . . 49 L HG . 16778 1
579 . 1 1 49 49 LEU CA C 13 56.11 0.40 . 1 . . . . 49 L CA . 16778 1
580 . 1 1 49 49 LEU CB C 13 42.155 0.40 . 1 . . . . 49 L CB . 16778 1
581 . 1 1 49 49 LEU CD1 C 13 25.75 0.40 . 2 . . . . 49 L CD1 . 16778 1
582 . 1 1 49 49 LEU CD2 C 13 22.89 0.40 . 2 . . . . 49 L CD2 . 16778 1
583 . 1 1 49 49 LEU CG C 13 27.49 0.40 . 1 . . . . 49 L CG . 16778 1
584 . 1 1 49 49 LEU N N 15 125.859 0.40 . 1 . . . . 49 L N . 16778 1
585 . 1 1 50 50 ASP H H 1 7.286 0.04 . 1 . . . . 50 D H . 16778 1
586 . 1 1 50 50 ASP HA H 1 5.086 0.04 . 1 . . . . 50 D HA . 16778 1
587 . 1 1 50 50 ASP HB2 H 1 2.824 0.04 . 2 . . . . 50 D HB2 . 16778 1
588 . 1 1 50 50 ASP HB3 H 1 2.824 0.04 . 2 . . . . 50 D HB3 . 16778 1
589 . 1 1 50 50 ASP CA C 13 50.531 0.40 . 1 . . . . 50 D CA . 16778 1
590 . 1 1 50 50 ASP CB C 13 42.186 0.40 . 1 . . . . 50 D CB . 16778 1
591 . 1 1 50 50 ASP N N 15 117.512 0.40 . 1 . . . . 50 D N . 16778 1
592 . 1 1 51 51 PRO HA H 1 4.251 0.04 . 1 . . . . 51 P HA . 16778 1
593 . 1 1 51 51 PRO HB2 H 1 2.33 0.04 . 2 . . . . 51 P HB2 . 16778 1
594 . 1 1 51 51 PRO HB3 H 1 2.33 0.04 . 2 . . . . 51 P HB3 . 16778 1
595 . 1 1 51 51 PRO HD2 H 1 3.97 0.04 . 2 . . . . 51 P HD2 . 16778 1
596 . 1 1 51 51 PRO HD3 H 1 3.97 0.04 . 2 . . . . 51 P HD3 . 16778 1
597 . 1 1 51 51 PRO HG2 H 1 1.981 0.04 . 2 . . . . 51 P HG2 . 16778 1
598 . 1 1 51 51 PRO HG3 H 1 1.981 0.04 . 2 . . . . 51 P HG3 . 16778 1
599 . 1 1 51 51 PRO CA C 13 64.59 0.40 . 1 . . . . 51 P CA . 16778 1
600 . 1 1 51 51 PRO CB C 13 32.73 0.40 . 1 . . . . 51 P CB . 16778 1
601 . 1 1 51 51 PRO CD C 13 51.604 0.40 . 1 . . . . 51 P CD . 16778 1
602 . 1 1 51 51 PRO CG C 13 27.354 0.40 . 1 . . . . 51 P CG . 16778 1
603 . 1 1 52 52 ARG H H 1 8.323 0.04 . 1 . . . . 52 R H . 16778 1
604 . 1 1 52 52 ARG HA H 1 4.025 0.04 . 1 . . . . 52 R HA . 16778 1
605 . 1 1 52 52 ARG HB2 H 1 1.845 0.04 . 2 . . . . 52 R HB2 . 16778 1
606 . 1 1 52 52 ARG HB3 H 1 1.845 0.04 . 2 . . . . 52 R HB3 . 16778 1
607 . 1 1 52 52 ARG HD2 H 1 3.16 0.04 . 2 . . . . 52 R HD2 . 16778 1
608 . 1 1 52 52 ARG HD3 H 1 3.16 0.04 . 2 . . . . 52 R HD3 . 16778 1
609 . 1 1 52 52 ARG HG2 H 1 1.687 0.04 . 2 . . . . 52 R HG2 . 16778 1
610 . 1 1 52 52 ARG HG3 H 1 1.687 0.04 . 2 . . . . 52 R HG3 . 16778 1
611 . 1 1 52 52 ARG CA C 13 59.1 0.40 . 1 . . . . 52 R CA . 16778 1
612 . 1 1 52 52 ARG CB C 13 30.73 0.40 . 1 . . . . 52 R CB . 16778 1
613 . 1 1 52 52 ARG CD C 13 43.92 0.40 . 1 . . . . 52 R CD . 16778 1
614 . 1 1 52 52 ARG CG C 13 27.935 0.40 . 1 . . . . 52 R CG . 16778 1
615 . 1 1 52 52 ARG N N 15 118.26 0.40 . 1 . . . . 52 R N . 16778 1
616 . 1 1 53 53 LEU H H 1 7.71 0.04 . 1 . . . . 53 L H . 16778 1
617 . 1 1 53 53 LEU HA H 1 3.965 0.04 . 1 . . . . 53 L HA . 16778 1
618 . 1 1 53 53 LEU HB2 H 1 1.706 0.04 . 2 . . . . 53 L HB2 . 16778 1
619 . 1 1 53 53 LEU HB3 H 1 1.706 0.04 . 2 . . . . 53 L HB3 . 16778 1
620 . 1 1 53 53 LEU HD11 H 1 0.799 0.04 . 2 . . . . 53 L HD11 . 16778 1
621 . 1 1 53 53 LEU HD12 H 1 0.799 0.04 . 2 . . . . 53 L HD12 . 16778 1
622 . 1 1 53 53 LEU HD13 H 1 0.799 0.04 . 2 . . . . 53 L HD13 . 16778 1
623 . 1 1 53 53 LEU HD21 H 1 0.799 0.04 . 2 . . . . 53 L HD21 . 16778 1
624 . 1 1 53 53 LEU HD22 H 1 0.799 0.04 . 2 . . . . 53 L HD22 . 16778 1
625 . 1 1 53 53 LEU HD23 H 1 0.799 0.04 . 2 . . . . 53 L HD23 . 16778 1
626 . 1 1 53 53 LEU HG H 1 1.583 0.04 . 1 . . . . 53 L HG . 16778 1
627 . 1 1 53 53 LEU CA C 13 57.71 0.40 . 1 . . . . 53 L CA . 16778 1
628 . 1 1 53 53 LEU CB C 13 42.83 0.40 . 1 . . . . 53 L CB . 16778 1
629 . 1 1 53 53 LEU CD1 C 13 26.65 0.40 . 2 . . . . 53 L CD1 . 16778 1
630 . 1 1 53 53 LEU CD2 C 13 23.51 0.40 . 2 . . . . 53 L CD2 . 16778 1
631 . 1 1 53 53 LEU CG C 13 27.49 0.40 . 1 . . . . 53 L CG . 16778 1
632 . 1 1 53 53 LEU N N 15 118.55 0.40 . 1 . . . . 53 L N . 16778 1
633 . 1 1 54 54 VAL H H 1 6.89 0.04 . 1 . . . . 54 V H . 16778 1
634 . 1 1 54 54 VAL HA H 1 3.282 0.04 . 1 . . . . 54 V HA . 16778 1
635 . 1 1 54 54 VAL HB H 1 2.04 0.04 . 1 . . . . 54 V HB . 16778 1
636 . 1 1 54 54 VAL HG11 H 1 0.876 0.04 . 2 . . . . 54 V HG11 . 16778 1
637 . 1 1 54 54 VAL HG12 H 1 0.876 0.04 . 2 . . . . 54 V HG12 . 16778 1
638 . 1 1 54 54 VAL HG13 H 1 0.876 0.04 . 2 . . . . 54 V HG13 . 16778 1
639 . 1 1 54 54 VAL HG21 H 1 0.876 0.04 . 2 . . . . 54 V HG21 . 16778 1
640 . 1 1 54 54 VAL HG22 H 1 0.876 0.04 . 2 . . . . 54 V HG22 . 16778 1
641 . 1 1 54 54 VAL HG23 H 1 0.876 0.04 . 2 . . . . 54 V HG23 . 16778 1
642 . 1 1 54 54 VAL CA C 13 66.39 0.40 . 1 . . . . 54 V CA . 16778 1
643 . 1 1 54 54 VAL CB C 13 32.335 0.40 . 1 . . . . 54 V CB . 16778 1
644 . 1 1 54 54 VAL CG1 C 13 21.86 0.40 . 2 . . . . 54 V CG1 . 16778 1
645 . 1 1 54 54 VAL CG2 C 13 22.51 0.40 . 2 . . . . 54 V CG2 . 16778 1
646 . 1 1 54 54 VAL N N 15 120.092 0.40 . 1 . . . . 54 V N . 16778 1
647 . 1 1 55 55 MET H H 1 7.765 0.04 . 1 . . . . 55 M H . 16778 1
648 . 1 1 55 55 MET HA H 1 4.057 0.04 . 1 . . . . 55 M HA . 16778 1
649 . 1 1 55 55 MET HB2 H 1 2.045 0.04 . 2 . . . . 55 M HB2 . 16778 1
650 . 1 1 55 55 MET HB3 H 1 2.045 0.04 . 2 . . . . 55 M HB3 . 16778 1
651 . 1 1 55 55 MET HE1 H 1 1.96 0.04 . 1 . . . . 55 M HE1 . 16778 1
652 . 1 1 55 55 MET HE2 H 1 1.96 0.04 . 1 . . . . 55 M HE2 . 16778 1
653 . 1 1 55 55 MET HE3 H 1 1.96 0.04 . 1 . . . . 55 M HE3 . 16778 1
654 . 1 1 55 55 MET HG2 H 1 2.536 0.04 . 2 . . . . 55 M HG2 . 16778 1
655 . 1 1 55 55 MET HG3 H 1 2.536 0.04 . 2 . . . . 55 M HG3 . 16778 1
656 . 1 1 55 55 MET CA C 13 59.015 0.40 . 1 . . . . 55 M CA . 16778 1
657 . 1 1 55 55 MET CB C 13 33.129 0.40 . 1 . . . . 55 M CB . 16778 1
658 . 1 1 55 55 MET CE C 13 17.31 0.40 . 1 . . . . 55 M CE . 16778 1
659 . 1 1 55 55 MET CG C 13 32.363 0.40 . 1 . . . . 55 M CG . 16778 1
660 . 1 1 55 55 MET N N 15 118.917 0.40 . 1 . . . . 55 M N . 16778 1
661 . 1 1 56 56 ALA H H 1 7.93 0.04 . 1 . . . . 56 A H . 16778 1
662 . 1 1 56 56 ALA HA H 1 4.105 0.04 . 1 . . . . 56 A HA . 16778 1
663 . 1 1 56 56 ALA HB1 H 1 1.415 0.04 . 1 . . . . 56 A HB1 . 16778 1
664 . 1 1 56 56 ALA HB2 H 1 1.415 0.04 . 1 . . . . 56 A HB2 . 16778 1
665 . 1 1 56 56 ALA HB3 H 1 1.415 0.04 . 1 . . . . 56 A HB3 . 16778 1
666 . 1 1 56 56 ALA CA C 13 54.974 0.40 . 1 . . . . 56 A CA . 16778 1
667 . 1 1 56 56 ALA CB C 13 18.5 0.40 . 1 . . . . 56 A CB . 16778 1
668 . 1 1 56 56 ALA N N 15 119.79 0.40 . 1 . . . . 56 A N . 16778 1
669 . 1 1 57 57 TYR H H 1 7.284 0.04 . 1 . . . . 57 Y H . 16778 1
670 . 1 1 57 57 TYR HA H 1 4.204 0.04 . 1 . . . . 57 Y HA . 16778 1
671 . 1 1 57 57 TYR HB2 H 1 3.041 0.04 . 2 . . . . 57 Y HB2 . 16778 1
672 . 1 1 57 57 TYR HB3 H 1 3.041 0.04 . 2 . . . . 57 Y HB3 . 16778 1
673 . 1 1 57 57 TYR HD1 H 1 6.966 0.04 . 3 . . . . 57 Y HD1 . 16778 1
674 . 1 1 57 57 TYR HD2 H 1 6.966 0.04 . 3 . . . . 57 Y HD2 . 16778 1
675 . 1 1 57 57 TYR HE1 H 1 6.646 0.04 . 3 . . . . 57 Y HE1 . 16778 1
676 . 1 1 57 57 TYR HE2 H 1 6.646 0.04 . 3 . . . . 57 Y HE2 . 16778 1
677 . 1 1 57 57 TYR CA C 13 61.54 0.40 . 1 . . . . 57 Y CA . 16778 1
678 . 1 1 57 57 TYR CB C 13 38.625 0.40 . 1 . . . . 57 Y CB . 16778 1
679 . 1 1 57 57 TYR CD1 C 13 133.205 0.40 . 3 . . . . 57 Y CD1 . 16778 1
680 . 1 1 57 57 TYR CD2 C 13 133.205 0.40 . 3 . . . . 57 Y CD2 . 16778 1
681 . 1 1 57 57 TYR CE1 C 13 118.25 0.40 . 3 . . . . 57 Y CE1 . 16778 1
682 . 1 1 57 57 TYR CE2 C 13 118.25 0.40 . 3 . . . . 57 Y CE2 . 16778 1
683 . 1 1 57 57 TYR N N 15 120.36 0.40 . 1 . . . . 57 Y N . 16778 1
684 . 1 1 58 58 GLU H H 1 8.457 0.04 . 1 . . . . 58 E H . 16778 1
685 . 1 1 58 58 GLU HA H 1 3.69 0.04 . 1 . . . . 58 E HA . 16778 1
686 . 1 1 58 58 GLU HB2 H 1 1.994 0.04 . 2 . . . . 58 E HB2 . 16778 1
687 . 1 1 58 58 GLU HB3 H 1 1.994 0.04 . 2 . . . . 58 E HB3 . 16778 1
688 . 1 1 58 58 GLU HG2 H 1 2.548 0.04 . 2 . . . . 58 E HG2 . 16778 1
689 . 1 1 58 58 GLU HG3 H 1 2.548 0.04 . 2 . . . . 58 E HG3 . 16778 1
690 . 1 1 58 58 GLU CA C 13 59.209 0.40 . 1 . . . . 58 E CA . 16778 1
691 . 1 1 58 58 GLU CB C 13 29.48 0.40 . 1 . . . . 58 E CB . 16778 1
692 . 1 1 58 58 GLU CG C 13 36.83 0.40 . 1 . . . . 58 E CG . 16778 1
693 . 1 1 58 58 GLU N N 15 119.61 0.40 . 1 . . . . 58 E N . 16778 1
694 . 1 1 59 59 GLU H H 1 8.251 0.04 . 1 . . . . 59 E H . 16778 1
695 . 1 1 59 59 GLU HA H 1 3.967 0.04 . 1 . . . . 59 E HA . 16778 1
696 . 1 1 59 59 GLU HB2 H 1 1.972 0.04 . 2 . . . . 59 E HB2 . 16778 1
697 . 1 1 59 59 GLU HB3 H 1 1.972 0.04 . 2 . . . . 59 E HB3 . 16778 1
698 . 1 1 59 59 GLU HG2 H 1 2.353 0.04 . 2 . . . . 59 E HG2 . 16778 1
699 . 1 1 59 59 GLU HG3 H 1 2.353 0.04 . 2 . . . . 59 E HG3 . 16778 1
700 . 1 1 59 59 GLU CA C 13 59.213 0.40 . 1 . . . . 59 E CA . 16778 1
701 . 1 1 59 59 GLU CB C 13 29.815 0.40 . 1 . . . . 59 E CB . 16778 1
702 . 1 1 59 59 GLU CG C 13 36.84 0.40 . 1 . . . . 59 E CG . 16778 1
703 . 1 1 59 59 GLU N N 15 119.65 0.40 . 1 . . . . 59 E N . 16778 1
704 . 1 1 60 60 LYS H H 1 7.53 0.04 . 1 . . . . 60 K H . 16778 1
705 . 1 1 60 60 LYS HA H 1 3.89 0.04 . 1 . . . . 60 K HA . 16778 1
706 . 1 1 60 60 LYS HB2 H 1 1.91 0.04 . 2 . . . . 60 K HB2 . 16778 1
707 . 1 1 60 60 LYS HB3 H 1 1.91 0.04 . 2 . . . . 60 K HB3 . 16778 1
708 . 1 1 60 60 LYS HD2 H 1 1.616 0.04 . 2 . . . . 60 K HD2 . 16778 1
709 . 1 1 60 60 LYS HD3 H 1 1.616 0.04 . 2 . . . . 60 K HD3 . 16778 1
710 . 1 1 60 60 LYS HE2 H 1 2.941 0.04 . 2 . . . . 60 K HE2 . 16778 1
711 . 1 1 60 60 LYS HE3 H 1 2.941 0.04 . 2 . . . . 60 K HE3 . 16778 1
712 . 1 1 60 60 LYS HG2 H 1 1.392 0.04 . 2 . . . . 60 K HG2 . 16778 1
713 . 1 1 60 60 LYS HG3 H 1 1.392 0.04 . 2 . . . . 60 K HG3 . 16778 1
714 . 1 1 60 60 LYS CA C 13 59.49 0.40 . 1 . . . . 60 K CA . 16778 1
715 . 1 1 60 60 LYS CB C 13 32.35 0.40 . 1 . . . . 60 K CB . 16778 1
716 . 1 1 60 60 LYS CD C 13 29.36 0.40 . 1 . . . . 60 K CD . 16778 1
717 . 1 1 60 60 LYS CE C 13 42.393 0.40 . 1 . . . . 60 K CE . 16778 1
718 . 1 1 60 60 LYS CG C 13 24.96 0.40 . 1 . . . . 60 K CG . 16778 1
719 . 1 1 60 60 LYS N N 15 121.27 0.40 . 1 . . . . 60 K N . 16778 1
720 . 1 1 61 61 GLU H H 1 8.03 0.04 . 1 . . . . 61 E H . 16778 1
721 . 1 1 61 61 GLU HA H 1 3.869 0.04 . 1 . . . . 61 E HA . 16778 1
722 . 1 1 61 61 GLU HB2 H 1 1.728 0.04 . 2 . . . . 61 E HB2 . 16778 1
723 . 1 1 61 61 GLU HB3 H 1 1.728 0.04 . 2 . . . . 61 E HB3 . 16778 1
724 . 1 1 61 61 GLU HG2 H 1 1.992 0.04 . 2 . . . . 61 E HG2 . 16778 1
725 . 1 1 61 61 GLU HG3 H 1 1.992 0.04 . 2 . . . . 61 E HG3 . 16778 1
726 . 1 1 61 61 GLU CA C 13 59.15 0.40 . 1 . . . . 61 E CA . 16778 1
727 . 1 1 61 61 GLU CB C 13 29.98 0.40 . 1 . . . . 61 E CB . 16778 1
728 . 1 1 61 61 GLU CG C 13 36.95 0.40 . 1 . . . . 61 E CG . 16778 1
729 . 1 1 61 61 GLU N N 15 119.204 0.40 . 1 . . . . 61 E N . 16778 1
730 . 1 1 62 62 GLU H H 1 7.836 0.04 . 1 . . . . 62 E H . 16778 1
731 . 1 1 62 62 GLU HA H 1 4.015 0.04 . 1 . . . . 62 E HA . 16778 1
732 . 1 1 62 62 GLU HB2 H 1 2.005 0.04 . 2 . . . . 62 E HB2 . 16778 1
733 . 1 1 62 62 GLU HB3 H 1 2.005 0.04 . 2 . . . . 62 E HB3 . 16778 1
734 . 1 1 62 62 GLU HG2 H 1 2.213 0.04 . 2 . . . . 62 E HG2 . 16778 1
735 . 1 1 62 62 GLU HG3 H 1 2.213 0.04 . 2 . . . . 62 E HG3 . 16778 1
736 . 1 1 62 62 GLU CA C 13 58.856 0.40 . 1 . . . . 62 E CA . 16778 1
737 . 1 1 62 62 GLU CB C 13 29.62 0.40 . 1 . . . . 62 E CB . 16778 1
738 . 1 1 62 62 GLU CG C 13 36.27 0.40 . 1 . . . . 62 E CG . 16778 1
739 . 1 1 62 62 GLU N N 15 118.993 0.40 . 1 . . . . 62 E N . 16778 1
740 . 1 1 63 63 ARG H H 1 7.951 0.04 . 1 . . . . 63 R H . 16778 1
741 . 1 1 63 63 ARG HA H 1 4.021 0.04 . 1 . . . . 63 R HA . 16778 1
742 . 1 1 63 63 ARG HB2 H 1 1.828 0.04 . 2 . . . . 63 R HB2 . 16778 1
743 . 1 1 63 63 ARG HB3 H 1 1.828 0.04 . 2 . . . . 63 R HB3 . 16778 1
744 . 1 1 63 63 ARG HD2 H 1 3.131 0.04 . 2 . . . . 63 R HD2 . 16778 1
745 . 1 1 63 63 ARG HD3 H 1 3.131 0.04 . 2 . . . . 63 R HD3 . 16778 1
746 . 1 1 63 63 ARG HG2 H 1 1.543 0.04 . 2 . . . . 63 R HG2 . 16778 1
747 . 1 1 63 63 ARG HG3 H 1 1.543 0.04 . 2 . . . . 63 R HG3 . 16778 1
748 . 1 1 63 63 ARG CA C 13 58.34 0.40 . 1 . . . . 63 R CA . 16778 1
749 . 1 1 63 63 ARG CB C 13 30.29 0.40 . 1 . . . . 63 R CB . 16778 1
750 . 1 1 63 63 ARG CD C 13 43.67 0.40 . 1 . . . . 63 R CD . 16778 1
751 . 1 1 63 63 ARG CG C 13 28.24 0.40 . 1 . . . . 63 R CG . 16778 1
752 . 1 1 63 63 ARG N N 15 120.75 0.40 . 1 . . . . 63 R N . 16778 1
753 . 1 1 64 64 ASP H H 1 8.46 0.04 . 1 . . . . 64 D H . 16778 1
754 . 1 1 64 64 ASP HA H 1 4.379 0.04 . 1 . . . . 64 D HA . 16778 1
755 . 1 1 64 64 ASP HB2 H 1 2.657 0.04 . 2 . . . . 64 D HB2 . 16778 1
756 . 1 1 64 64 ASP HB3 H 1 2.657 0.04 . 2 . . . . 64 D HB3 . 16778 1
757 . 1 1 64 64 ASP CA C 13 56.49 0.40 . 1 . . . . 64 D CA . 16778 1
758 . 1 1 64 64 ASP CB C 13 40.57 0.40 . 1 . . . . 64 D CB . 16778 1
759 . 1 1 64 64 ASP N N 15 120.452 0.40 . 1 . . . . 64 D N . 16778 1
760 . 1 1 65 65 ARG H H 1 7.946 0.04 . 1 . . . . 65 R H . 16778 1
761 . 1 1 65 65 ARG HA H 1 4.031 0.04 . 1 . . . . 65 R HA . 16778 1
762 . 1 1 65 65 ARG HB2 H 1 1.832 0.04 . 2 . . . . 65 R HB2 . 16778 1
763 . 1 1 65 65 ARG HB3 H 1 1.832 0.04 . 2 . . . . 65 R HB3 . 16778 1
764 . 1 1 65 65 ARG HD2 H 1 3.13 0.04 . 2 . . . . 65 R HD2 . 16778 1
765 . 1 1 65 65 ARG HD3 H 1 3.13 0.04 . 2 . . . . 65 R HD3 . 16778 1
766 . 1 1 65 65 ARG HG2 H 1 1.694 0.04 . 2 . . . . 65 R HG2 . 16778 1
767 . 1 1 65 65 ARG HG3 H 1 1.694 0.04 . 2 . . . . 65 R HG3 . 16778 1
768 . 1 1 65 65 ARG CA C 13 58.708 0.40 . 1 . . . . 65 R CA . 16778 1
769 . 1 1 65 65 ARG CB C 13 30.686 0.40 . 1 . . . . 65 R CB . 16778 1
770 . 1 1 65 65 ARG CD C 13 43.775 0.40 . 1 . . . . 65 R CD . 16778 1
771 . 1 1 65 65 ARG CG C 13 27.84 0.40 . 1 . . . . 65 R CG . 16778 1
772 . 1 1 65 65 ARG N N 15 120.79 0.40 . 1 . . . . 65 R N . 16778 1
773 . 1 1 66 66 ALA H H 1 8.04 0.04 . 1 . . . . 66 A H . 16778 1
774 . 1 1 66 66 ALA HA H 1 4.165 0.04 . 1 . . . . 66 A HA . 16778 1
775 . 1 1 66 66 ALA HB1 H 1 1.417 0.04 . 1 . . . . 66 A HB1 . 16778 1
776 . 1 1 66 66 ALA HB2 H 1 1.417 0.04 . 1 . . . . 66 A HB2 . 16778 1
777 . 1 1 66 66 ALA HB3 H 1 1.417 0.04 . 1 . . . . 66 A HB3 . 16778 1
778 . 1 1 66 66 ALA CA C 13 53.85 0.40 . 1 . . . . 66 A CA . 16778 1
779 . 1 1 66 66 ALA CB C 13 18.85 0.40 . 1 . . . . 66 A CB . 16778 1
780 . 1 1 66 66 ALA N N 15 122.52 0.40 . 1 . . . . 66 A N . 16778 1
781 . 1 1 67 67 SER H H 1 7.96 0.04 . 1 . . . . 67 S H . 16778 1
782 . 1 1 67 67 SER HA H 1 4.398 0.04 . 1 . . . . 67 S HA . 16778 1
783 . 1 1 67 67 SER HB2 H 1 3.749 0.04 . 2 . . . . 67 S HB2 . 16778 1
784 . 1 1 67 67 SER HB3 H 1 3.749 0.04 . 2 . . . . 67 S HB3 . 16778 1
785 . 1 1 67 67 SER HG H 1 4.664 0.04 . 1 . . . . 67 S HG . 16778 1
786 . 1 1 67 67 SER CA C 13 58.39 0.40 . 1 . . . . 67 S CA . 16778 1
787 . 1 1 67 67 SER CB C 13 63.95 0.40 . 1 . . . . 67 S CB . 16778 1
788 . 1 1 67 67 SER N N 15 113.35 0.40 . 1 . . . . 67 S N . 16778 1
789 . 1 1 68 68 GLY H H 1 8.013 0.04 . 1 . . . . 68 G H . 16778 1
790 . 1 1 68 68 GLY HA2 H 1 3.891 0.04 . 2 . . . . 68 G HA2 . 16778 1
791 . 1 1 68 68 GLY HA3 H 1 3.891 0.04 . 2 . . . . 68 G HA3 . 16778 1
792 . 1 1 68 68 GLY CA C 13 45.775 0.40 . 1 . . . . 68 G CA . 16778 1
793 . 1 1 68 68 GLY N N 15 109.815 0.40 . 1 . . . . 68 G N . 16778 1
794 . 1 1 69 69 TYR H H 1 7.895 0.04 . 1 . . . . 69 Y H . 16778 1
795 . 1 1 69 69 TYR HA H 1 4.439 0.04 . 1 . . . . 69 Y HA . 16778 1
796 . 1 1 69 69 TYR HB2 H 1 2.941 0.04 . 2 . . . . 69 Y HB2 . 16778 1
797 . 1 1 69 69 TYR HB3 H 1 2.941 0.04 . 2 . . . . 69 Y HB3 . 16778 1
798 . 1 1 69 69 TYR HD1 H 1 7.035 0.04 . 3 . . . . 69 Y HD1 . 16778 1
799 . 1 1 69 69 TYR HD2 H 1 7.035 0.04 . 3 . . . . 69 Y HD2 . 16778 1
800 . 1 1 69 69 TYR HE1 H 1 6.762 0.04 . 3 . . . . 69 Y HE1 . 16778 1
801 . 1 1 69 69 TYR HE2 H 1 6.762 0.04 . 3 . . . . 69 Y HE2 . 16778 1
802 . 1 1 69 69 TYR CA C 13 58.18 0.40 . 1 . . . . 69 Y CA . 16778 1
803 . 1 1 69 69 TYR CB C 13 38.62 0.40 . 1 . . . . 69 Y CB . 16778 1
804 . 1 1 69 69 TYR CD1 C 13 133.062 0.40 . 3 . . . . 69 Y CD1 . 16778 1
805 . 1 1 69 69 TYR CE1 C 13 118.09 0.40 . 3 . . . . 69 Y CE1 . 16778 1
806 . 1 1 69 69 TYR N N 15 119.803 0.40 . 1 . . . . 69 Y N . 16778 1
807 . 1 1 70 70 ARG H H 1 8.012 0.04 . 1 . . . . 70 R H . 16778 1
808 . 1 1 70 70 ARG HA H 1 4.242 0.04 . 1 . . . . 70 R HA . 16778 1
809 . 1 1 70 70 ARG HB2 H 1 1.746 0.04 . 2 . . . . 70 R HB2 . 16778 1
810 . 1 1 70 70 ARG HB3 H 1 1.746 0.04 . 2 . . . . 70 R HB3 . 16778 1
811 . 1 1 70 70 ARG HD2 H 1 3.105 0.04 . 2 . . . . 70 R HD2 . 16778 1
812 . 1 1 70 70 ARG HD3 H 1 3.105 0.04 . 2 . . . . 70 R HD3 . 16778 1
813 . 1 1 70 70 ARG HG2 H 1 1.495 0.04 . 2 . . . . 70 R HG2 . 16778 1
814 . 1 1 70 70 ARG HG3 H 1 1.495 0.04 . 2 . . . . 70 R HG3 . 16778 1
815 . 1 1 70 70 ARG CA C 13 55.92 0.40 . 1 . . . . 70 R CA . 16778 1
816 . 1 1 70 70 ARG CB C 13 31.3 0.40 . 1 . . . . 70 R CB . 16778 1
817 . 1 1 70 70 ARG CD C 13 43.63 0.40 . 1 . . . . 70 R CD . 16778 1
818 . 1 1 70 70 ARG CG C 13 27.17 0.40 . 1 . . . . 70 R CG . 16778 1
819 . 1 1 70 70 ARG N N 15 123.24 0.40 . 1 . . . . 70 R N . 16778 1
820 . 1 1 71 71 LYS H H 1 7.9 0.04 . 1 . . . . 71 K H . 16778 1
821 . 1 1 71 71 LYS HA H 1 4.022 0.04 . 1 . . . . 71 K HA . 16778 1
822 . 1 1 71 71 LYS HB2 H 1 1.723 0.04 . 2 . . . . 71 K HB2 . 16778 1
823 . 1 1 71 71 LYS HB3 H 1 1.723 0.04 . 2 . . . . 71 K HB3 . 16778 1
824 . 1 1 71 71 LYS HE2 H 1 2.911 0.04 . 2 . . . . 71 K HE2 . 16778 1
825 . 1 1 71 71 LYS HE3 H 1 2.911 0.04 . 2 . . . . 71 K HE3 . 16778 1
826 . 1 1 71 71 LYS HG2 H 1 1.329 0.04 . 2 . . . . 71 K HG2 . 16778 1
827 . 1 1 71 71 LYS HG3 H 1 1.329 0.04 . 2 . . . . 71 K HG3 . 16778 1
828 . 1 1 71 71 LYS CA C 13 58.335 0.40 . 1 . . . . 71 K CA . 16778 1
829 . 1 1 71 71 LYS CB C 13 33.96 0.40 . 1 . . . . 71 K CB . 16778 1
830 . 1 1 71 71 LYS CE C 13 42.43 0.40 . 1 . . . . 71 K CE . 16778 1
831 . 1 1 71 71 LYS CG C 13 25.35 0.40 . 1 . . . . 71 K CG . 16778 1
832 . 1 1 71 71 LYS N N 15 128.27 0.40 . 1 . . . . 71 K N . 16778 1
833 . 2 2 1 1 ALA HA H 1 4.324 0.04 . 1 . . . . 215 A HA . 16778 1
834 . 2 2 1 1 ALA HB1 H 1 1.464 0.04 . 1 . . . . 215 A HB1 . 16778 1
835 . 2 2 1 1 ALA HB2 H 1 1.464 0.04 . 1 . . . . 215 A HB2 . 16778 1
836 . 2 2 1 1 ALA HB3 H 1 1.464 0.04 . 1 . . . . 215 A HB3 . 16778 1
837 . 2 2 1 1 ALA CA C 13 52.341 0.40 . 1 . . . . 215 A CA . 16778 1
838 . 2 2 1 1 ALA CB C 13 17.944 0.40 . 1 . . . . 215 A CB . 16778 1
839 . 2 2 2 2 PRO HA H 1 4.443 0.04 . 1 . . . . 216 P HA . 16778 1
840 . 2 2 2 2 PRO HB2 H 1 2.291 0.04 . 2 . . . . 216 P HB2 . 16778 1
841 . 2 2 2 2 PRO HB3 H 1 2.291 0.04 . 2 . . . . 216 P HB3 . 16778 1
842 . 2 2 2 2 PRO HD2 H 1 3.678 0.04 . 2 . . . . 216 P HD2 . 16778 1
843 . 2 2 2 2 PRO HD3 H 1 3.678 0.04 . 2 . . . . 216 P HD3 . 16778 1
844 . 2 2 2 2 PRO HG2 H 1 1.979 0.04 . 2 . . . . 216 P HG2 . 16778 1
845 . 2 2 2 2 PRO HG3 H 1 1.979 0.04 . 2 . . . . 216 P HG3 . 16778 1
846 . 2 2 2 2 PRO CA C 13 62.818 0.40 . 1 . . . . 216 P CA . 16778 1
847 . 2 2 2 2 PRO CB C 13 32.065 0.40 . 1 . . . . 216 P CB . 16778 1
848 . 2 2 2 2 PRO CD C 13 50.396 0.40 . 1 . . . . 216 P CD . 16778 1
849 . 2 2 2 2 PRO CG C 13 27.424 0.40 . 1 . . . . 216 P CG . 16778 1
850 . 2 2 3 3 ARG H H 1 8.416 0.04 . 1 . . . . 217 R H . 16778 1
851 . 2 2 3 3 ARG HA H 1 4.294 0.04 . 1 . . . . 217 R HA . 16778 1
852 . 2 2 3 3 ARG HB2 H 1 1.804 0.04 . 2 . . . . 217 R HB2 . 16778 1
853 . 2 2 3 3 ARG HB3 H 1 1.804 0.04 . 2 . . . . 217 R HB3 . 16778 1
854 . 2 2 3 3 ARG HD2 H 1 3.089 0.04 . 2 . . . . 217 R HD2 . 16778 1
855 . 2 2 3 3 ARG HD3 H 1 3.089 0.04 . 2 . . . . 217 R HD3 . 16778 1
856 . 2 2 3 3 ARG HG2 H 1 1.388 0.04 . 2 . . . . 217 R HG2 . 16778 1
857 . 2 2 3 3 ARG HG3 H 1 1.388 0.04 . 2 . . . . 217 R HG3 . 16778 1
858 . 2 2 3 3 ARG CA C 13 54.907 0.40 . 1 . . . . 217 R CA . 16778 1
859 . 2 2 3 3 ARG CB C 13 30.796 0.40 . 1 . . . . 217 R CB . 16778 1
860 . 2 2 3 3 ARG CD C 13 43.159 0.40 . 1 . . . . 217 R CD . 16778 1
861 . 2 2 3 3 ARG CG C 13 28.939 0.40 . 1 . . . . 217 R CG . 16778 1
862 . 2 2 4 4 LYS H H 1 8.416 0.04 . 1 . . . . 218 K H . 16778 1
863 . 2 2 4 4 LYS HA H 1 4.225 0.04 . 1 . . . . 218 K HA . 16778 1
864 . 2 2 4 4 LYS HB2 H 1 1.716 0.04 . 2 . . . . 218 K HB2 . 16778 1
865 . 2 2 4 4 LYS HB3 H 1 1.716 0.04 . 2 . . . . 218 K HB3 . 16778 1
866 . 2 2 4 4 LYS HD2 H 1 1.631 0.04 . 2 . . . . 218 K HD2 . 16778 1
867 . 2 2 4 4 LYS HD3 H 1 1.631 0.04 . 2 . . . . 218 K HD3 . 16778 1
868 . 2 2 4 4 LYS HE2 H 1 2.973 0.04 . 2 . . . . 218 K HE2 . 16778 1
869 . 2 2 4 4 LYS HE3 H 1 2.973 0.04 . 2 . . . . 218 K HE3 . 16778 1
870 . 2 2 4 4 LYS CA C 13 56.23 0.40 . 1 . . . . 218 K CA . 16778 1
871 . 2 2 4 4 LYS CB C 13 33.0 0.40 . 1 . . . . 218 K CB . 16778 1
872 . 2 2 4 4 LYS CD C 13 28.939 0.40 . 1 . . . . 218 K CD . 16778 1
873 . 2 2 4 4 LYS CE C 13 41.759 0.40 . 1 . . . . 218 K CE . 16778 1
874 . 2 2 5 5 GLN H H 1 8.454 0.04 . 1 . . . . 219 Q H . 16778 1
875 . 2 2 5 5 GLN HA H 1 4.276 0.04 . 1 . . . . 219 Q HA . 16778 1
876 . 2 2 5 5 GLN HB2 H 1 2.015 0.04 . 2 . . . . 219 Q HB2 . 16778 1
877 . 2 2 5 5 GLN HB3 H 1 2.015 0.04 . 2 . . . . 219 Q HB3 . 16778 1
878 . 2 2 5 5 GLN HE21 H 1 6.851 0.04 . 2 . . . . 219 Q HE21 . 16778 1
879 . 2 2 5 5 GLN HE22 H 1 6.851 0.04 . 2 . . . . 219 Q HE22 . 16778 1
880 . 2 2 5 5 GLN HG2 H 1 2.303 0.04 . 2 . . . . 219 Q HG2 . 16778 1
881 . 2 2 5 5 GLN HG3 H 1 2.303 0.04 . 2 . . . . 219 Q HG3 . 16778 1
882 . 2 2 5 5 GLN CA C 13 55.464 0.40 . 1 . . . . 219 Q CA . 16778 1
883 . 2 2 5 5 GLN CB C 13 29.453 0.40 . 1 . . . . 219 Q CB . 16778 1
884 . 2 2 5 5 GLN CG C 13 33.617 0.40 . 1 . . . . 219 Q CG . 16778 1
885 . 2 2 6 6 LEU H H 1 8.342 0.04 . 1 . . . . 220 L H . 16778 1
886 . 2 2 6 6 LEU HA H 1 4.288 0.04 . 1 . . . . 220 L HA . 16778 1
887 . 2 2 6 6 LEU HB2 H 1 1.589 0.04 . 2 . . . . 220 L HB2 . 16778 1
888 . 2 2 6 6 LEU HB3 H 1 1.589 0.04 . 2 . . . . 220 L HB3 . 16778 1
889 . 2 2 6 6 LEU HD11 H 1 0.822 0.04 . 2 . . . . 220 L HD11 . 16778 1
890 . 2 2 6 6 LEU HD12 H 1 0.822 0.04 . 2 . . . . 220 L HD12 . 16778 1
891 . 2 2 6 6 LEU HD13 H 1 0.822 0.04 . 2 . . . . 220 L HD13 . 16778 1
892 . 2 2 6 6 LEU HD21 H 1 0.822 0.04 . 2 . . . . 220 L HD21 . 16778 1
893 . 2 2 6 6 LEU HD22 H 1 0.822 0.04 . 2 . . . . 220 L HD22 . 16778 1
894 . 2 2 6 6 LEU HD23 H 1 0.822 0.04 . 2 . . . . 220 L HD23 . 16778 1
895 . 2 2 6 6 LEU HG H 1 1.547 0.04 . 1 . . . . 220 L HG . 16778 1
896 . 2 2 6 6 LEU CA C 13 54.907 0.40 . 1 . . . . 220 L CA . 16778 1
897 . 2 2 6 6 LEU CB C 13 42.368 0.40 . 1 . . . . 220 L CB . 16778 1
898 . 2 2 6 6 LEU CD1 C 13 23.353 0.40 . 2 . . . . 220 L CD1 . 16778 1
899 . 2 2 6 6 LEU CD2 C 13 24.794 0.40 . 2 . . . . 220 L CD2 . 16778 1
900 . 2 2 6 6 LEU CG C 13 26.97 0.40 . 1 . . . . 220 L CG . 16778 1
901 . 2 2 7 7 ALA H H 1 8.36 0.04 . 1 . . . . 221 A H . 16778 1
902 . 2 2 7 7 ALA HA H 1 4.342 0.04 . 1 . . . . 221 A HA . 16778 1
903 . 2 2 7 7 ALA HB1 H 1 1.353 0.04 . 1 . . . . 221 A HB1 . 16778 1
904 . 2 2 7 7 ALA HB2 H 1 1.353 0.04 . 1 . . . . 221 A HB2 . 16778 1
905 . 2 2 7 7 ALA HB3 H 1 1.353 0.04 . 1 . . . . 221 A HB3 . 16778 1
906 . 2 2 7 7 ALA CA C 13 52.142 0.40 . 1 . . . . 221 A CA . 16778 1
907 . 2 2 7 7 ALA CB C 13 19.05 0.40 . 1 . . . . 221 A CB . 16778 1
908 . 2 2 8 8 THR H H 1 8.073 0.04 . 1 . . . . 222 T H . 16778 1
909 . 2 2 8 8 THR HA H 1 4.24 0.04 . 1 . . . . 222 T HA . 16778 1
910 . 2 2 8 8 THR HB H 1 4.145 0.04 . 1 . . . . 222 T HB . 16778 1
911 . 2 2 8 8 THR HG21 H 1 1.157 0.04 . 1 . . . . 222 T HG21 . 16778 1
912 . 2 2 8 8 THR HG22 H 1 1.157 0.04 . 1 . . . . 222 T HG22 . 16778 1
913 . 2 2 8 8 THR HG23 H 1 1.157 0.04 . 1 . . . . 222 T HG23 . 16778 1
914 . 2 2 8 8 THR CA C 13 61.663 0.40 . 1 . . . . 222 T CA . 16778 1
915 . 2 2 8 8 THR CB C 13 69.684 0.40 . 1 . . . . 222 T CB . 16778 1
916 . 2 2 8 8 THR CG2 C 13 21.492 0.40 . 1 . . . . 222 T CG2 . 16778 1
917 . 2 2 9 9 LYS H H 1 8.313 0.04 . 1 . . . . 223 K H . 16778 1
918 . 2 2 9 9 LYS HA H 1 4.243 0.04 . 1 . . . . 223 K HA . 16778 1
919 . 2 2 9 9 LYS HB2 H 1 1.786 0.04 . 2 . . . . 223 K HB2 . 16778 1
920 . 2 2 9 9 LYS HB3 H 1 1.786 0.04 . 2 . . . . 223 K HB3 . 16778 1
921 . 2 2 9 9 LYS HD2 H 1 1.636 0.04 . 2 . . . . 223 K HD2 . 16778 1
922 . 2 2 9 9 LYS HD3 H 1 1.636 0.04 . 2 . . . . 223 K HD3 . 16778 1
923 . 2 2 9 9 LYS HE2 H 1 2.945 0.04 . 2 . . . . 223 K HE2 . 16778 1
924 . 2 2 9 9 LYS HE3 H 1 2.945 0.04 . 2 . . . . 223 K HE3 . 16778 1
925 . 2 2 9 9 LYS HG2 H 1 1.389 0.04 . 2 . . . . 223 K HG2 . 16778 1
926 . 2 2 9 9 LYS HG3 H 1 1.389 0.04 . 2 . . . . 223 K HG3 . 16778 1
927 . 2 2 9 9 LYS CA C 13 56.197 0.40 . 1 . . . . 223 K CA . 16778 1
928 . 2 2 9 9 LYS CB C 13 33.0 0.40 . 1 . . . . 223 K CB . 16778 1
929 . 2 2 9 9 LYS CD C 13 28.939 0.40 . 1 . . . . 223 K CD . 16778 1
930 . 2 2 9 9 LYS CE C 13 41.759 0.40 . 1 . . . . 223 K CE . 16778 1
931 . 2 2 9 9 LYS CG C 13 24.673 0.40 . 1 . . . . 223 K CG . 16778 1
932 . 2 2 10 10 ALA H H 1 8.343 0.04 . 1 . . . . 224 A H . 16778 1
933 . 2 2 10 10 ALA HA H 1 4.36 0.04 . 1 . . . . 224 A HA . 16778 1
934 . 2 2 10 10 ALA HB1 H 1 1.427 0.04 . 1 . . . . 224 A HB1 . 16778 1
935 . 2 2 10 10 ALA HB2 H 1 1.427 0.04 . 1 . . . . 224 A HB2 . 16778 1
936 . 2 2 10 10 ALA HB3 H 1 1.427 0.04 . 1 . . . . 224 A HB3 . 16778 1
937 . 2 2 10 10 ALA CA C 13 52.341 0.40 . 1 . . . . 224 A CA . 16778 1
938 . 2 2 10 10 ALA CB C 13 19.557 0.40 . 1 . . . . 224 A CB . 16778 1
939 . 2 2 11 11 ALA H H 1 8.043 0.04 . 1 . . . . 225 A H . 16778 1
940 . 2 2 11 11 ALA HA H 1 4.459 0.04 . 1 . . . . 225 A HA . 16778 1
941 . 2 2 11 11 ALA HB1 H 1 1.239 0.04 . 1 . . . . 225 A HB1 . 16778 1
942 . 2 2 11 11 ALA HB2 H 1 1.239 0.04 . 1 . . . . 225 A HB2 . 16778 1
943 . 2 2 11 11 ALA HB3 H 1 1.239 0.04 . 1 . . . . 225 A HB3 . 16778 1
944 . 2 2 11 11 ALA CA C 13 50.104 0.40 . 1 . . . . 225 A CA . 16778 1
945 . 2 2 11 11 ALA CB C 13 19.839 0.40 . 1 . . . . 225 A CB . 16778 1
946 . 2 2 12 12 ARG H H 1 8.516 0.04 . 1 . . . . 226 R H . 16778 1
947 . 2 2 12 12 ARG HA H 1 4.228 0.04 . 1 . . . . 226 R HA . 16778 1
948 . 2 2 12 12 ARG HB2 H 1 1.773 0.04 . 2 . . . . 226 R HB2 . 16778 1
949 . 2 2 12 12 ARG HB3 H 1 1.773 0.04 . 2 . . . . 226 R HB3 . 16778 1
950 . 2 2 12 12 ARG HD2 H 1 3.163 0.04 . 2 . . . . 226 R HD2 . 16778 1
951 . 2 2 12 12 ARG HD3 H 1 3.163 0.04 . 2 . . . . 226 R HD3 . 16778 1
952 . 2 2 12 12 ARG HG2 H 1 1.631 0.04 . 2 . . . . 226 R HG2 . 16778 1
953 . 2 2 12 12 ARG HG3 H 1 1.631 0.04 . 2 . . . . 226 R HG3 . 16778 1
954 . 2 2 12 12 ARG CA C 13 56.23 0.40 . 1 . . . . 226 R CA . 16778 1
955 . 2 2 12 12 ARG CB C 13 30.796 0.40 . 1 . . . . 226 R CB . 16778 1
956 . 2 2 12 12 ARG CD C 13 43.159 0.40 . 1 . . . . 226 R CD . 16778 1
957 . 2 2 12 12 ARG CG C 13 27.054 0.40 . 1 . . . . 226 R CG . 16778 1
958 . 2 2 13 13 MLY HH11 H 1 2.813 0.04 . 1 . . . . 227 MLY HH11 . 16778 1
959 . 2 2 13 13 MLY HH12 H 1 2.813 0.04 . 1 . . . . 227 MLY HH12 . 16778 1
960 . 2 2 13 13 MLY HH13 H 1 2.813 0.04 . 1 . . . . 227 MLY HH13 . 16778 1
961 . 2 2 13 13 MLY HE2 H 1 3.175 0.04 . 2 . . . . 227 MLY HE2 . 16778 1
962 . 2 2 13 13 MLY HE3 H 1 3.175 0.04 . 2 . . . . 227 MLY HE3 . 16778 1
963 . 2 2 13 13 MLY HD2 H 1 1.59 0.04 . 2 . . . . 227 MLY HD2 . 16778 1
964 . 2 2 13 13 MLY HD3 H 1 1.59 0.04 . 2 . . . . 227 MLY HD3 . 16778 1
965 . 2 2 13 13 MLY HB2 H 1 1.778 0.04 . 2 . . . . 227 MLY HB2 . 16778 1
966 . 2 2 13 13 MLY HB3 H 1 1.778 0.04 . 2 . . . . 227 MLY HB3 . 16778 1
967 . 2 2 13 13 MLY HG2 H 1 1.327 0.04 . 2 . . . . 227 MLY HG2 . 16778 1
968 . 2 2 13 13 MLY HG3 H 1 1.327 0.04 . 2 . . . . 227 MLY HG3 . 16778 1
969 . 2 2 13 13 MLY HZ H 1 7.148 0.04 . 1 . . . . 227 MLY HZ . 16778 1
970 . 2 2 13 13 MLY HA H 1 4.222 0.04 . 1 . . . . 227 MLY HA . 16778 1
971 . 2 2 13 13 MLY CB C 13 33.0 0.40 . 1 . . . . 227 MLY CB . 16778 1
972 . 2 2 13 13 MLY H H 1 8.243 0.04 . 1 . . . . 227 MLY H . 16778 1
973 . 2 2 13 13 MLY CA C 13 56.23 0.40 . 1 . . . . 227 MLY CA . 16778 1
974 . 2 2 13 13 MLY CG C 13 24.673 0.40 . 1 . . . . 227 MLY CG . 16778 1
975 . 2 2 13 13 MLY CE C 13 43.159 0.40 . 1 . . . . 227 MLY CE . 16778 1
976 . 2 2 13 13 MLY CD C 13 28.939 0.40 . 1 . . . . 227 MLY CD . 16778 1
977 . 2 2 13 13 MLY CH1 C 13 45.246 0.40 . 1 . . . . 227 MLY CH1 . 16778 1
978 . 2 2 14 14 SER H H 1 8.258 0.04 . 1 . . . . 228 S H . 16778 1
979 . 2 2 14 14 SER HA H 1 4.376 0.04 . 1 . . . . 228 S HA . 16778 1
980 . 2 2 14 14 SER HB2 H 1 3.774 0.04 . 2 . . . . 228 S HB2 . 16778 1
981 . 2 2 14 14 SER HB3 H 1 3.774 0.04 . 2 . . . . 228 S HB3 . 16778 1
982 . 2 2 14 14 SER CA C 13 58.074 0.40 . 1 . . . . 228 S CA . 16778 1
983 . 2 2 14 14 SER CB C 13 63.73 0.40 . 1 . . . . 228 S CB . 16778 1
984 . 2 2 15 15 ALA H H 1 8.192 0.04 . 1 . . . . 229 A H . 16778 1
985 . 2 2 15 15 ALA HA H 1 4.577 0.04 . 1 . . . . 229 A HA . 16778 1
986 . 2 2 15 15 ALA HB1 H 1 1.323 0.04 . 1 . . . . 229 A HB1 . 16778 1
987 . 2 2 15 15 ALA HB2 H 1 1.323 0.04 . 1 . . . . 229 A HB2 . 16778 1
988 . 2 2 15 15 ALA HB3 H 1 1.323 0.04 . 1 . . . . 229 A HB3 . 16778 1
989 . 2 2 15 15 ALA CA C 13 50.275 0.40 . 1 . . . . 229 A CA . 16778 1
990 . 2 2 15 15 ALA CB C 13 18.186 0.40 . 1 . . . . 229 A CB . 16778 1
991 . 2 2 16 16 PRO HA H 1 4.175 0.04 . 1 . . . . 230 P HA . 16778 1
992 . 2 2 16 16 PRO HB2 H 1 2.17 0.04 . 2 . . . . 230 P HB2 . 16778 1
993 . 2 2 16 16 PRO HB3 H 1 2.17 0.04 . 2 . . . . 230 P HB3 . 16778 1
994 . 2 2 16 16 PRO HD2 H 1 3.683 0.04 . 2 . . . . 230 P HD2 . 16778 1
995 . 2 2 16 16 PRO HD3 H 1 3.683 0.04 . 2 . . . . 230 P HD3 . 16778 1
996 . 2 2 16 16 PRO HG2 H 1 1.927 0.04 . 2 . . . . 230 P HG2 . 16778 1
997 . 2 2 16 16 PRO HG3 H 1 1.927 0.04 . 2 . . . . 230 P HG3 . 16778 1
998 . 2 2 16 16 PRO CA C 13 64.715 0.40 . 1 . . . . 230 P CA . 16778 1
999 . 2 2 16 16 PRO CB C 13 31.977 0.40 . 1 . . . . 230 P CB . 16778 1
1000 . 2 2 16 16 PRO CD C 13 50.12 0.40 . 1 . . . . 230 P CD . 16778 1
1001 . 2 2 16 16 PRO CG C 13 27.218 0.40 . 1 . . . . 230 P CG . 16778 1
stop_
save_