data_15923
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 15923
_Entry.Title
;
Ca2+-S100B
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2008-08-17
_Entry.Accession_date 2008-08-17
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 3.0.8.116
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.Details 'C2+-S100B with RDC'
_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 Nathan Wright . T. . 15923
2 Keith Inman . G. . 15923
3 Jonathan Levine . A. . 15923
4 David Weber . J. . 15923
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' . 15923
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'calcium binding' . 15923
EF-hand . 15923
'S100 protein' . 15923
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
heteronucl_NOEs 2 15923
heteronucl_T1_relaxation 2 15923
heteronucl_T2_relaxation 2 15923
RDCs 1 15923
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'heteronuclear NOE values' 157 15923
'residual dipolar couplings' 167 15923
'T1 relaxation values' 158 15923
'T2 relaxation values' 158 15923
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
5 . . 2011-08-16 2008-08-17 update BMRB 'T1 and T2 units changed from s-1 to s' 15923
4 . . 2010-05-27 2008-08-17 update BMRB 'update entity/assembly name' 15923
3 . . 2009-02-27 2008-08-17 update BMRB 'complete entry citation' 15923
2 . . 2009-02-17 2008-08-17 update BMRB 'correct residue type data tables' 15923
1 . . 2008-10-28 2008-08-17 original author 'original release' 15923
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 1B4C apo-S100B 15923
PDB 1QLK 'Ca2+-S100B, no RDC' 15923
PDB 2K7O 'BMRB Entry Tracking System' 15923
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 15923
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 18949447
_Citation.Full_citation .
_Citation.Title 'Refinement of the solution structure and dynamic properties of Ca2+-bound rat S100B'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Biomol. NMR'
_Citation.Journal_name_full .
_Citation.Journal_volume 42
_Citation.Journal_issue 4
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first 279
_Citation.Page_last 286
_Citation.Year 2008
_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 Nathan Wright . T. . 15923 1
2 Keith Inman . G. . 15923 1
3 Jonathan Levine . A. . 15923 1
4 Brian Cannon . R. . 15923 1
5 Kristen Varney . M. . 15923 1
6 David Weber . J. . 15923 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 15923
_Assembly.ID 1
_Assembly.Name 'rat S100B'
_Assembly.BMRB_code .
_Assembly.Number_of_components 5
_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 'entity_1, chain 1' 1 $entity_1 A . yes native no no 1 . . 15923 1
2 'entity_1, chain 2' 1 $entity_1 B . yes native no no 1 . . 15923 1
3 'CALCIUM ION_1' 2 $CA C . no native no no . . . 15923 1
4 'CALCIUM ION_2' 2 $CA D . no native no no . . . 15923 1
5 'CALCIUM ION_3' 2 $CA E . no native no no . . . 15923 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 15923
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'rat S100B'
_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
;
SELEKAMVALIDVFHQYSGR
EGDKHKLKKSELKELINNEL
SHFLEEIKEQEVVDKVMETL
DEDGDGECDFQEFMAFVSMV
TTACHEFFEHE
;
_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 91
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'all free'
_Entity.Src_method man
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 10649.006
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date 2015-11-26
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 4001 . S100beta . . . . . 100.00 92 100.00 100.00 2.67e-56 . . . . 15923 1
2 no BMRB 4099 . "S100B beta" . . . . . 100.00 91 100.00 100.00 2.68e-56 . . . . 15923 1
3 no BMRB 4105 . S100B . . . . . 100.00 92 100.00 100.00 2.67e-56 . . . . 15923 1
4 no BMRB 4702 . "S100B beta" . . . . . 100.00 91 100.00 100.00 2.68e-56 . . . . 15923 1
5 no PDB 1B4C . "Solution Structure Of Rat Apo-S100b Using Dipolar Couplings" . . . . . 100.00 92 100.00 100.00 2.67e-56 . . . . 15923 1
6 no PDB 1DT7 . "Solution Structure Of The C-Terminal Negative Regulatory Domain Of P53 In A Complex With Ca2+-Bound S100b(Bb)" . . . . . 100.00 92 100.00 100.00 2.67e-56 . . . . 15923 1
7 no PDB 1MQ1 . "Ca2+-S100b-Trtk-12 Complex" . . . . . 100.00 91 97.80 98.90 2.79e-55 . . . . 15923 1
8 no PDB 1MWN . "Solution Nmr Structure Of S100b Bound To The High-Affinity Target Peptide Trtk-12" . . . . . 100.00 92 100.00 100.00 2.67e-56 . . . . 15923 1
9 no PDB 1QLK . "Solution Structure Of Ca(2+)-Loaded Rat S100b (Betabeta) Nmr, 20 Structures" . . . . . 100.00 92 100.00 100.00 2.67e-56 . . . . 15923 1
10 no PDB 1SYM . "3-D Solution Structure Of Reduced Apo-S100b From Rat, Nmr, 20 Structures" . . . . . 100.00 92 100.00 100.00 2.67e-56 . . . . 15923 1
11 no PDB 1UWO . "Calcium Form Of Human S100b, Nmr, 20 Structures" . . . . . 100.00 91 97.80 98.90 2.79e-55 . . . . 15923 1
12 no PDB 1XYD . "Nmr Solution Structure Of Rat Zinc-Calcium-S100b, 20 Structures" . . . . . 100.00 92 100.00 100.00 2.67e-56 . . . . 15923 1
13 no PDB 2H61 . "X-ray Structure Of Human Ca2+-loaded S100b" . . . . . 100.00 92 97.80 98.90 2.88e-55 . . . . 15923 1
14 no PDB 2K7O . "Ca2+-s100b, Refined With Rdcs" . . . . . 100.00 91 100.00 100.00 2.68e-56 . . . . 15923 1
15 no PDB 2M49 . "Structural Insights Into Human S100b And Basic Fibroblast Growth Factor (fgf2) Interaction" . . . . . 100.00 91 97.80 98.90 2.79e-55 . . . . 15923 1
16 no PDB 2PRU . "Nmr Structure Of Human Apos100b At 10c" . . . . . 100.00 91 97.80 98.90 2.79e-55 . . . . 15923 1
17 no PDB 3CZT . "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 9" . . . . . 100.00 92 97.80 98.90 3.21e-55 . . . . 15923 1
18 no PDB 3D0Y . "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 6.5" . . . . . 100.00 92 97.80 98.90 2.88e-55 . . . . 15923 1
19 no PDB 3D10 . "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 10.0" . . . . . 100.00 92 97.80 98.90 3.21e-55 . . . . 15923 1
20 no PDB 3HCM . "Crystal Structure Of Human S100b In Complex With S45" . . . . . 100.00 92 97.80 98.90 3.21e-55 . . . . 15923 1
21 no PDB 4XYN . "X-ray Structure Of Ca(2+)-s100b With Human Rage-derived W61 Peptide" . . . . . 100.00 92 97.80 98.90 3.21e-55 . . . . 15923 1
22 no PDB 5CSF . "S100b-rsk1 Crystal Structure A" . . . . . 100.00 95 97.80 98.90 3.50e-55 . . . . 15923 1
23 no PDB 5CSI . "S100b-rsk1 Crystal Structure A'" . . . . . 100.00 95 97.80 98.90 3.50e-55 . . . . 15923 1
24 no PDB 5CSJ . "S100b-rsk1 Crystal Structure B" . . . . . 100.00 95 97.80 98.90 3.50e-55 . . . . 15923 1
25 no PDB 5CSN . "S100b-rsk1 Crystal Structure C" . . . . . 100.00 95 97.80 98.90 3.50e-55 . . . . 15923 1
26 no DBJ BAB43945 . "S100B [Cricetulus griseus]" . . . . . 100.00 92 97.80 98.90 2.67e-55 . . . . 15923 1
27 no DBJ BAE22214 . "unnamed protein product [Mus musculus]" . . . . . 100.00 92 98.90 100.00 6.61e-56 . . . . 15923 1
28 no DBJ BAE22413 . "unnamed protein product [Mus musculus]" . . . . . 100.00 92 98.90 100.00 6.61e-56 . . . . 15923 1
29 no DBJ BAE36647 . "unnamed protein product [Mus musculus]" . . . . . 100.00 92 98.90 100.00 6.61e-56 . . . . 15923 1
30 no DBJ BAE88979 . "unnamed protein product [Macaca fascicularis]" . . . . . 100.00 92 97.80 98.90 2.91e-55 . . . . 15923 1
31 no EMBL CAA25567 . "unnamed protein product [Rattus norvegicus]" . . . . . 100.00 92 100.00 100.00 2.67e-56 . . . . 15923 1
32 no EMBL CAG46920 . "S100B [Homo sapiens]" . . . . . 100.00 92 97.80 98.90 3.21e-55 . . . . 15923 1
33 no GB AAA03075 . "S100 beta protein [Mus musculus domesticus]" . . . . . 100.00 92 98.90 100.00 6.61e-56 . . . . 15923 1
34 no GB AAA42096 . "S100 protein [Rattus norvegicus]" . . . . . 100.00 92 100.00 100.00 2.67e-56 . . . . 15923 1
35 no GB AAA60367 . "S100 protein beta subunit [Homo sapiens]" . . . . . 100.00 92 97.80 98.90 3.21e-55 . . . . 15923 1
36 no GB AAH01766 . "S100 calcium binding protein B [Homo sapiens]" . . . . . 100.00 92 97.80 98.90 3.21e-55 . . . . 15923 1
37 no GB AAH61178 . "S100 protein, beta polypeptide, neural [Mus musculus]" . . . . . 100.00 92 98.90 100.00 6.61e-56 . . . . 15923 1
38 no PRF 2003367B . "S-100 protein:SUBUNIT=beta" . . . . . 100.00 92 97.80 98.90 3.21e-55 . . . . 15923 1
39 no REF NP_001076199 . "protein S100-B [Oryctolagus cuniculus]" . . . . . 100.00 92 97.80 98.90 3.21e-55 . . . . 15923 1
40 no REF NP_001233735 . "protein S100-B [Cricetulus griseus]" . . . . . 100.00 92 97.80 98.90 2.67e-55 . . . . 15923 1
41 no REF NP_001247455 . "protein S100-B [Macaca mulatta]" . . . . . 100.00 92 97.80 98.90 2.91e-55 . . . . 15923 1
42 no REF NP_001270589 . "uncharacterized protein LOC101925200 [Macaca fascicularis]" . . . . . 100.00 92 97.80 98.90 2.91e-55 . . . . 15923 1
43 no REF NP_006263 . "protein S100-B [Homo sapiens]" . . . . . 100.00 92 97.80 98.90 3.21e-55 . . . . 15923 1
44 no SP P04271 . "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" . . . . . 100.00 92 97.80 98.90 3.21e-55 . . . . 15923 1
45 no SP P04631 . "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" . . . . . 100.00 92 100.00 100.00 2.67e-56 . . . . 15923 1
46 no SP P50114 . "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" . . . . . 100.00 92 98.90 100.00 6.61e-56 . . . . 15923 1
47 no SP Q6YNR6 . "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" . . . . . 100.00 92 97.80 98.90 3.21e-55 . . . . 15923 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 . SER . 15923 1
2 . GLU . 15923 1
3 . LEU . 15923 1
4 . GLU . 15923 1
5 . LYS . 15923 1
6 . ALA . 15923 1
7 . MET . 15923 1
8 . VAL . 15923 1
9 . ALA . 15923 1
10 . LEU . 15923 1
11 . ILE . 15923 1
12 . ASP . 15923 1
13 . VAL . 15923 1
14 . PHE . 15923 1
15 . HIS . 15923 1
16 . GLN . 15923 1
17 . TYR . 15923 1
18 . SER . 15923 1
19 . GLY . 15923 1
20 . ARG . 15923 1
21 . GLU . 15923 1
22 . GLY . 15923 1
23 . ASP . 15923 1
24 . LYS . 15923 1
25 . HIS . 15923 1
26 . LYS . 15923 1
27 . LEU . 15923 1
28 . LYS . 15923 1
29 . LYS . 15923 1
30 . SER . 15923 1
31 . GLU . 15923 1
32 . LEU . 15923 1
33 . LYS . 15923 1
34 . GLU . 15923 1
35 . LEU . 15923 1
36 . ILE . 15923 1
37 . ASN . 15923 1
38 . ASN . 15923 1
39 . GLU . 15923 1
40 . LEU . 15923 1
41 . SER . 15923 1
42 . HIS . 15923 1
43 . PHE . 15923 1
44 . LEU . 15923 1
45 . GLU . 15923 1
46 . GLU . 15923 1
47 . ILE . 15923 1
48 . LYS . 15923 1
49 . GLU . 15923 1
50 . GLN . 15923 1
51 . GLU . 15923 1
52 . VAL . 15923 1
53 . VAL . 15923 1
54 . ASP . 15923 1
55 . LYS . 15923 1
56 . VAL . 15923 1
57 . MET . 15923 1
58 . GLU . 15923 1
59 . THR . 15923 1
60 . LEU . 15923 1
61 . ASP . 15923 1
62 . GLU . 15923 1
63 . ASP . 15923 1
64 . GLY . 15923 1
65 . ASP . 15923 1
66 . GLY . 15923 1
67 . GLU . 15923 1
68 . CYS . 15923 1
69 . ASP . 15923 1
70 . PHE . 15923 1
71 . GLN . 15923 1
72 . GLU . 15923 1
73 . PHE . 15923 1
74 . MET . 15923 1
75 . ALA . 15923 1
76 . PHE . 15923 1
77 . VAL . 15923 1
78 . SER . 15923 1
79 . MET . 15923 1
80 . VAL . 15923 1
81 . THR . 15923 1
82 . THR . 15923 1
83 . ALA . 15923 1
84 . CYS . 15923 1
85 . HIS . 15923 1
86 . GLU . 15923 1
87 . PHE . 15923 1
88 . PHE . 15923 1
89 . GLU . 15923 1
90 . HIS . 15923 1
91 . GLU . 15923 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
. SER 1 1 15923 1
. GLU 2 2 15923 1
. LEU 3 3 15923 1
. GLU 4 4 15923 1
. LYS 5 5 15923 1
. ALA 6 6 15923 1
. MET 7 7 15923 1
. VAL 8 8 15923 1
. ALA 9 9 15923 1
. LEU 10 10 15923 1
. ILE 11 11 15923 1
. ASP 12 12 15923 1
. VAL 13 13 15923 1
. PHE 14 14 15923 1
. HIS 15 15 15923 1
. GLN 16 16 15923 1
. TYR 17 17 15923 1
. SER 18 18 15923 1
. GLY 19 19 15923 1
. ARG 20 20 15923 1
. GLU 21 21 15923 1
. GLY 22 22 15923 1
. ASP 23 23 15923 1
. LYS 24 24 15923 1
. HIS 25 25 15923 1
. LYS 26 26 15923 1
. LEU 27 27 15923 1
. LYS 28 28 15923 1
. LYS 29 29 15923 1
. SER 30 30 15923 1
. GLU 31 31 15923 1
. LEU 32 32 15923 1
. LYS 33 33 15923 1
. GLU 34 34 15923 1
. LEU 35 35 15923 1
. ILE 36 36 15923 1
. ASN 37 37 15923 1
. ASN 38 38 15923 1
. GLU 39 39 15923 1
. LEU 40 40 15923 1
. SER 41 41 15923 1
. HIS 42 42 15923 1
. PHE 43 43 15923 1
. LEU 44 44 15923 1
. GLU 45 45 15923 1
. GLU 46 46 15923 1
. ILE 47 47 15923 1
. LYS 48 48 15923 1
. GLU 49 49 15923 1
. GLN 50 50 15923 1
. GLU 51 51 15923 1
. VAL 52 52 15923 1
. VAL 53 53 15923 1
. ASP 54 54 15923 1
. LYS 55 55 15923 1
. VAL 56 56 15923 1
. MET 57 57 15923 1
. GLU 58 58 15923 1
. THR 59 59 15923 1
. LEU 60 60 15923 1
. ASP 61 61 15923 1
. GLU 62 62 15923 1
. ASP 63 63 15923 1
. GLY 64 64 15923 1
. ASP 65 65 15923 1
. GLY 66 66 15923 1
. GLU 67 67 15923 1
. CYS 68 68 15923 1
. ASP 69 69 15923 1
. PHE 70 70 15923 1
. GLN 71 71 15923 1
. GLU 72 72 15923 1
. PHE 73 73 15923 1
. MET 74 74 15923 1
. ALA 75 75 15923 1
. PHE 76 76 15923 1
. VAL 77 77 15923 1
. SER 78 78 15923 1
. MET 79 79 15923 1
. VAL 80 80 15923 1
. THR 81 81 15923 1
. THR 82 82 15923 1
. ALA 83 83 15923 1
. CYS 84 84 15923 1
. HIS 85 85 15923 1
. GLU 86 86 15923 1
. PHE 87 87 15923 1
. PHE 88 88 15923 1
. GLU 89 89 15923 1
. HIS 90 90 15923 1
. GLU 91 91 15923 1
stop_
save_
save_CA
_Entity.Sf_category entity
_Entity.Sf_framecode CA
_Entity.Entry_ID 15923
_Entity.ID 2
_Entity.BMRB_code .
_Entity.Name CA
_Entity.Type non-polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type .
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code .
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer .
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID CA
_Entity.Nonpolymer_comp_label $chem_comp_CA
_Entity.Number_of_monomers .
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state .
_Entity.Src_method .
_Entity.Parent_entity_ID 2
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . CA . 15923 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 15923
_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 $entity_1 . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 15923 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 15923
_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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . 'pET 11a' . . . . . . 15923 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_CA
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_CA
_Chem_comp.Entry_ID 15923
_Chem_comp.ID CA
_Chem_comp.Provenance .
_Chem_comp.Name 'CALCIUM ION'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code CA
_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 .
_Chem_comp.Three_letter_code .
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code CA
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 2
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula Ca
_Chem_comp.Formula_weight 40.078
_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 .
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag .
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site .
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Fri Feb 15 18:14:40 2008
;
_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
[Ca++] SMILES CACTVS 3.341 15923 CA
[Ca++] SMILES_CANONICAL CACTVS 3.341 15923 CA
[Ca+2] SMILES ACDLabs 10.04 15923 CA
[Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 15923 CA
[Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15923 CA
InChI=1/Ca/q+2 InChI InChI 1.01 15923 CA
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
calcium 'SYSTEMATIC NAME' ACDLabs 10.04 15923 CA
'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15923 CA
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
CA . CA . . CA . N . 2 . . . . no no . . . . . . . . . . . . . . . 15923 CA
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 15923
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details 'RDC and dynamics solution'
_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 S100B [U-15N] . . 1 $entity_1 . . 400 . . uM . . . . 15923 1
2 CaCl2 'natural abundance' . . 2 $CA . . 10 . . mM . . . . 15923 1
3 NaCl 'natural abundance' . . . . . . 25 . . mM . . . . 15923 1
4 'MES, pH 6.7' '[U-99% 2H]' . . . . . . 10 . . mM . . . . 15923 1
5 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 15923 1
6 NaN3 'natural abundance' . . . . . . .1 . . mM . . . . 15923 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID 15923
_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' 50 . mM 15923 1
pH 6.7 . pH 15923 1
pressure 1 . atm 15923 1
temperature 310 . K 15923 1
stop_
save_
############################
# Computer software used #
############################
save_X-PLOR_NIH
_Software.Sf_category software
_Software.Sf_framecode X-PLOR_NIH
_Software.Entry_ID 15923
_Software.ID 1
_Software.Name 'X-PLOR NIH'
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Schwieters, Kuszewski, Tjandra and Clore' . . 15923 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 15923 1
'structure solution' 15923 1
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 15923
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details 'equipped with cryoprobe'
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DMX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_2
_NMR_spectrometer.Entry_ID 15923
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details 'equipped with cryoprobe'
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 800
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 15923
_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 DMX . 600 'equipped with cryoprobe' . . 15923 1
2 spectrometer_2 Bruker Avance . 800 'equipped with cryoprobe' . . 15923 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 15923
_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 IPAP no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15923 1
2 HNCOCA no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15923 1
stop_
save_
################################
# Residual dipolar couplings #
################################
save_RDC_list_1
_RDC_list.Sf_category RDCs
_RDC_list.Sf_framecode RDC_list_1
_RDC_list.Entry_ID 15923
_RDC_list.ID 1
_RDC_list.Sample_condition_list_ID 1
_RDC_list.Sample_condition_list_label $sample_conditions_1
_RDC_list.Spectrometer_frequency_1H 600.13
_RDC_list.Bond_length_usage_flag .
_RDC_list.Dipolar_constraint_calib_method .
_RDC_list.Mol_align_tensor_axial_sym_mol .
_RDC_list.Mol_align_tensor_rhombic_mol .
_RDC_list.General_order_param_int_motions .
_RDC_list.Assumed_H_N_bond_length .
_RDC_list.Assumed_H_C_bond_length .
_RDC_list.Assumed_C_N_bond_length .
_RDC_list.Details .
_RDC_list.Text_data_format .
_RDC_list.Text_data .
loop_
_RDC_experiment.Experiment_ID
_RDC_experiment.Experiment_name
_RDC_experiment.Sample_ID
_RDC_experiment.Sample_label
_RDC_experiment.Sample_state
_RDC_experiment.Entry_ID
_RDC_experiment.RDC_list_ID
1 IPAP . . . 15923 1
2 HNCOCA . . . 15923 1
stop_
loop_
_RDC.ID
_RDC.RDC_code
_RDC.Assembly_atom_ID_1
_RDC.Entity_assembly_ID_1
_RDC.Entity_ID_1
_RDC.Comp_index_ID_1
_RDC.Seq_ID_1
_RDC.Comp_ID_1
_RDC.Atom_ID_1
_RDC.Atom_type_1
_RDC.Atom_isotope_number_1
_RDC.Ambiguity_code_1
_RDC.Assembly_atom_ID_2
_RDC.Entity_assembly_ID_2
_RDC.Entity_ID_2
_RDC.Comp_index_ID_2
_RDC.Seq_ID_2
_RDC.Comp_ID_2
_RDC.Atom_ID_2
_RDC.Atom_type_2
_RDC.Atom_isotope_number_2
_RDC.Ambiguity_code_2
_RDC.Val
_RDC.Val_min
_RDC.Val_max
_RDC.Val_err
_RDC.Val_bond_length
_RDC.Resonance_ID_1
_RDC.Resonance_ID_2
_RDC.Auth_entity_assembly_ID_1
_RDC.Auth_seq_ID_1
_RDC.Auth_comp_ID_1
_RDC.Auth_atom_ID_1
_RDC.Auth_entity_assembly_ID_2
_RDC.Auth_seq_ID_2
_RDC.Auth_comp_ID_2
_RDC.Auth_atom_ID_2
_RDC.Entry_ID
_RDC.RDC_list_ID
1 DNH1 . 1 1 2 2 GLU H H 1 . . 1 1 2 2 GLU N N 15 . 13.78 . . 0.8 . . . . . . . . . . . 15923 1
2 DNH1 . 1 1 3 3 LEU H H 1 . . 1 1 3 3 LEU N N 15 . 28.39 . . 0.8 . . . . . . . . . . . 15923 1
3 DNH1 . 1 1 4 4 GLU H H 1 . . 1 1 4 4 GLU N N 15 . 4.87 . . 0.8 . . . . . . . . . . . 15923 1
4 DNH1 . 1 1 5 5 LYS H H 1 . . 1 1 5 5 LYS N N 15 . 4.06 . . 0.8 . . . . . . . . . . . 15923 1
5 DNH1 . 1 1 6 6 ALA H H 1 . . 1 1 6 6 ALA N N 15 . 24.33 . . 0.8 . . . . . . . . . . . 15923 1
6 DNH1 . 1 1 8 8 VAL H H 1 . . 1 1 8 8 VAL N N 15 . 12.98 . . 0.8 . . . . . . . . . . . 15923 1
7 DNH1 . 1 1 9 9 ALA H H 1 . . 1 1 9 9 ALA N N 15 . 12.98 . . 0.8 . . . . . . . . . . . 15923 1
8 DNH1 . 1 1 10 10 LEU H H 1 . . 1 1 10 10 LEU N N 15 . 22.71 . . 0.8 . . . . . . . . . . . 15923 1
9 DNH1 . 1 1 11 11 ILE H H 1 . . 1 1 11 11 ILE N N 15 . 22.71 . . 0.8 . . . . . . . . . . . 15923 1
10 DNH1 . 1 1 12 12 ASP H H 1 . . 1 1 12 12 ASP N N 15 . 16.22 . . 0.8 . . . . . . . . . . . 15923 1
11 DNH1 . 1 1 13 13 VAL H H 1 . . 1 1 13 13 VAL N N 15 . 20.27 . . 0.8 . . . . . . . . . . . 15923 1
12 DNH1 . 1 1 15 15 HIS H H 1 . . 1 1 15 15 HIS N N 15 . 25.14 . . 0.8 . . . . . . . . . . . 15923 1
13 DNH1 . 1 1 16 16 GLN H H 1 . . 1 1 16 16 GLN N N 15 . 17.03 . . 0.8 . . . . . . . . . . . 15923 1
14 DNH1 . 1 1 17 17 TYR H H 1 . . 1 1 17 17 TYR N N 15 . 24.33 . . 0.8 . . . . . . . . . . . 15923 1
15 DNH1 . 1 1 18 18 SER H H 1 . . 1 1 18 18 SER N N 15 . 24.33 . . 0.8 . . . . . . . . . . . 15923 1
16 DNH1 . 1 1 19 19 GLY H H 1 . . 1 1 19 19 GLY N N 15 . -8.92 . . 0.8 . . . . . . . . . . . 15923 1
17 DNH1 . 1 1 20 20 ARG H H 1 . . 1 1 20 20 ARG N N 15 . -5.68 . . 0.8 . . . . . . . . . . . 15923 1
18 DNH1 . 1 1 21 21 GLU H H 1 . . 1 1 21 21 GLU N N 15 . 8.92 . . 0.8 . . . . . . . . . . . 15923 1
19 DNH1 . 1 1 25 25 HIS H H 1 . . 1 1 25 25 HIS N N 15 . -14.6 . . 0.8 . . . . . . . . . . . 15923 1
20 DNH1 . 1 1 27 27 LEU H H 1 . . 1 1 27 27 LEU N N 15 . 3.41 . . 0.8 . . . . . . . . . . . 15923 1
21 DNH1 . 1 1 28 28 LYS H H 1 . . 1 1 28 28 LYS N N 15 . -25.95 . . 0.8 . . . . . . . . . . . 15923 1
22 DNH1 . 1 1 29 29 LYS H H 1 . . 1 1 29 29 LYS N N 15 . -21.09 . . 0.8 . . . . . . . . . . . 15923 1
23 DNH1 . 1 1 30 30 SER H H 1 . . 1 1 30 30 SER N N 15 . -11.35 . . 0.8 . . . . . . . . . . . 15923 1
24 DNH1 . 1 1 31 31 GLU H H 1 . . 1 1 31 31 GLU N N 15 . -22.71 . . 0.8 . . . . . . . . . . . 15923 1
25 DNH1 . 1 1 32 32 LEU H H 1 . . 1 1 32 32 LEU N N 15 . -18.65 . . 0.8 . . . . . . . . . . . 15923 1
26 DNH1 . 1 1 33 33 LYS H H 1 . . 1 1 33 33 LYS N N 15 . -8.92 . . 0.8 . . . . . . . . . . . 15923 1
27 DNH1 . 1 1 34 34 GLU H H 1 . . 1 1 34 34 GLU N N 15 . -12.17 . . 0.8 . . . . . . . . . . . 15923 1
28 DNH1 . 1 1 35 35 LEU H H 1 . . 1 1 35 35 LEU N N 15 . -21.9 . . 0.8 . . . . . . . . . . . 15923 1
29 DNH1 . 1 1 38 38 ASN H H 1 . . 1 1 38 38 ASN N N 15 . -17.03 . . 0.8 . . . . . . . . . . . 15923 1
30 DNH1 . 1 1 39 39 GLU H H 1 . . 1 1 39 39 GLU N N 15 . -20.28 . . 0.8 . . . . . . . . . . . 15923 1
31 DNH1 . 1 1 43 43 PHE H H 1 . . 1 1 43 43 PHE N N 15 . -1.62 . . 0.8 . . . . . . . . . . . 15923 1
32 DNH1 . 1 1 51 51 GLU H H 1 . . 1 1 51 51 GLU N N 15 . 26.76 . . 0.8 . . . . . . . . . . . 15923 1
33 DNH1 . 1 1 52 52 VAL H H 1 . . 1 1 52 52 VAL N N 15 . 2.43 . . 0.8 . . . . . . . . . . . 15923 1
34 DNH1 . 1 1 53 53 VAL H H 1 . . 1 1 53 53 VAL N N 15 . 24.32 . . 0.8 . . . . . . . . . . . 15923 1
35 DNH1 . 1 1 55 55 LYS H H 1 . . 1 1 55 55 LYS N N 15 . 8.92 . . 0.8 . . . . . . . . . . . 15923 1
36 DNH1 . 1 1 56 56 VAL H H 1 . . 1 1 56 56 VAL N N 15 . 12.98 . . 0.8 . . . . . . . . . . . 15923 1
37 DNH1 . 1 1 57 57 MET H H 1 . . 1 1 57 57 MET N N 15 . 28.38 . . 0.8 . . . . . . . . . . . 15923 1
38 DNH1 . 1 1 60 60 LEU H H 1 . . 1 1 60 60 LEU N N 15 . 25.96 . . 0.8 . . . . . . . . . . . 15923 1
39 DNH1 . 1 1 61 61 ASP H H 1 . . 1 1 61 61 ASP N N 15 . 30.82 . . 0.8 . . . . . . . . . . . 15923 1
40 DNH1 . 1 1 62 62 GLU H H 1 . . 1 1 62 62 GLU N N 15 . -21.09 . . 0.8 . . . . . . . . . . . 15923 1
41 DNH1 . 1 1 64 64 GLY H H 1 . . 1 1 64 64 GLY N N 15 . -17.03 . . 0.8 . . . . . . . . . . . 15923 1
42 DNH1 . 1 1 65 65 ASP H H 1 . . 1 1 65 65 ASP N N 15 . 9.73 . . 0.8 . . . . . . . . . . . 15923 1
43 DNH1 . 1 1 66 66 GLY H H 1 . . 1 1 66 66 GLY N N 15 . 4.05 . . 0.8 . . . . . . . . . . . 15923 1
44 DNH1 . 1 1 67 67 GLU H H 1 . . 1 1 67 67 GLU N N 15 . 3.24 . . 0.8 . . . . . . . . . . . 15923 1
45 DNH1 . 1 1 68 68 CYS H H 1 . . 1 1 68 68 CYS N N 15 . -5.68 . . 0.8 . . . . . . . . . . . 15923 1
46 DNH1 . 1 1 69 69 ASP H H 1 . . 1 1 69 69 ASP N N 15 . -26.36 . . 0.8 . . . . . . . . . . . 15923 1
47 DNH1 . 1 1 70 70 PHE H H 1 . . 1 1 70 70 PHE N N 15 . -3.24 . . 0.8 . . . . . . . . . . . 15923 1
48 DNH1 . 1 1 71 71 GLN H H 1 . . 1 1 71 71 GLN N N 15 . -6.49 . . 0.8 . . . . . . . . . . . 15923 1
49 DNH1 . 1 1 72 72 GLU H H 1 . . 1 1 72 72 GLU N N 15 . -4.87 . . 0.8 . . . . . . . . . . . 15923 1
50 DNH1 . 1 1 73 73 PHE H H 1 . . 1 1 73 73 PHE N N 15 . -4.05 . . 0.8 . . . . . . . . . . . 15923 1
51 DNH1 . 1 1 74 74 MET H H 1 . . 1 1 74 74 MET N N 15 . -6.16 . . 0.8 . . . . . . . . . . . 15923 1
52 DNH1 . 1 1 75 75 ALA H H 1 . . 1 1 75 75 ALA N N 15 . -4.14 . . 0.8 . . . . . . . . . . . 15923 1
53 DNH1 . 1 1 76 76 PHE H H 1 . . 1 1 76 76 PHE N N 15 . -4.05 . . 0.8 . . . . . . . . . . . 15923 1
54 DNH1 . 1 1 77 77 VAL H H 1 . . 1 1 77 77 VAL N N 15 . -3.24 . . 0.8 . . . . . . . . . . . 15923 1
55 DNH1 . 1 1 78 78 SER H H 1 . . 1 1 78 78 SER N N 15 . -10.54 . . 0.8 . . . . . . . . . . . 15923 1
56 DNH1 . 1 1 79 79 MET H H 1 . . 1 1 79 79 MET N N 15 . -3.24 . . 0.8 . . . . . . . . . . . 15923 1
57 DNH1 . 1 1 81 81 THR H H 1 . . 1 1 81 81 THR N N 15 . -8.92 . . 0.8 . . . . . . . . . . . 15923 1
58 DNH1 . 1 1 82 82 THR H H 1 . . 1 1 82 82 THR N N 15 . -7.3 . . 0.8 . . . . . . . . . . . 15923 1
59 DNH1 . 1 1 83 83 ALA H H 1 . . 1 1 83 83 ALA N N 15 . -4.87 . . 0.8 . . . . . . . . . . . 15923 1
60 DNH1 . 1 1 84 84 CYS H H 1 . . 1 1 84 84 CYS N N 15 . 2.43 . . 0.8 . . . . . . . . . . . 15923 1
61 DCH . 1 1 1 1 SER CA C 13 . . 1 1 1 1 SER HA H 1 . -12.2 . . 1.5 . . . . . . . . . . . 15923 1
62 DCH . 1 1 2 2 GLU CA C 13 . . 1 1 2 2 GLU HA H 1 . -12.2 . . 1.5 . . . . . . . . . . . 15923 1
63 DCH . 1 1 4 4 GLU CA C 13 . . 1 1 4 4 GLU HA H 1 . -47.5 . . 1.5 . . . . . . . . . . . 15923 1
64 DCH . 1 1 5 5 LYS CA C 13 . . 1 1 5 5 LYS HA H 1 . -1.4 . . 1.5 . . . . . . . . . . . 15923 1
65 DCH . 1 1 7 7 MET CA C 13 . . 1 1 7 7 MET HA H 1 . -13.4 . . 1.5 . . . . . . . . . . . 15923 1
66 DCH . 1 1 8 8 VAL CA C 13 . . 1 1 8 8 VAL HA H 1 . -12.2 . . 1.5 . . . . . . . . . . . 15923 1
67 DCH . 1 1 11 11 ILE CA C 13 . . 1 1 11 11 ILE HA H 1 . -33.9 . . 1.5 . . . . . . . . . . . 15923 1
68 DCH . 1 1 12 12 ASP CA C 13 . . 1 1 12 12 ASP HA H 1 . -8.2 . . 1.5 . . . . . . . . . . . 15923 1
69 DCH . 1 1 15 15 HIS CA C 13 . . 1 1 15 15 HIS HA H 1 . -34.7 . . 1.5 . . . . . . . . . . . 15923 1
70 DCH . 1 1 16 16 GLN CA C 13 . . 1 1 16 16 GLN HA H 1 . -6.8 . . 1.5 . . . . . . . . . . . 15923 1
71 DCH . 1 1 17 17 TYR CA C 13 . . 1 1 17 17 TYR HA H 1 . 9.51 . . 1.5 . . . . . . . . . . . 15923 1
72 DCH . 1 1 20 20 ARG CA C 13 . . 1 1 20 20 ARG HA H 1 . -40.75 . . 1.5 . . . . . . . . . . . 15923 1
73 DCH . 1 1 24 24 LYS CA C 13 . . 1 1 24 24 LYS HA H 1 . 0.3 . . 1.5 . . . . . . . . . . . 15923 1
74 DCH . 1 1 25 25 HIS CA C 13 . . 1 1 25 25 HIS HA H 1 . -8.2 . . 1.5 . . . . . . . . . . . 15923 1
75 DCH . 1 1 26 26 LYS CA C 13 . . 1 1 26 26 LYS HA H 1 . -14 . . 1.5 . . . . . . . . . . . 15923 1
76 DCH . 1 1 28 28 LYS CA C 13 . . 1 1 28 28 LYS HA H 1 . -47.5 . . 1.5 . . . . . . . . . . . 15923 1
77 DCH . 1 1 29 29 LYS CA C 13 . . 1 1 29 29 LYS HA H 1 . 26 . . 1.5 . . . . . . . . . . . 15923 1
78 DCH . 1 1 30 30 SER CA C 13 . . 1 1 30 30 SER HA H 1 . 16.3 . . 1.5 . . . . . . . . . . . 15923 1
79 DCH . 1 1 31 31 GLU CA C 13 . . 1 1 31 31 GLU HA H 1 . -32.6 . . 1.5 . . . . . . . . . . . 15923 1
80 DCH . 1 1 32 32 LEU CA C 13 . . 1 1 32 32 LEU HA H 1 . 35.3 . . 1.5 . . . . . . . . . . . 15923 1
81 DCH . 1 1 34 34 GLU CA C 13 . . 1 1 34 34 GLU HA H 1 . 19 . . 1.5 . . . . . . . . . . . 15923 1
82 DCH . 1 1 35 35 LEU CA C 13 . . 1 1 35 35 LEU HA H 1 . -40 . . 1.5 . . . . . . . . . . . 15923 1
83 DCH . 1 1 36 36 ILE CA C 13 . . 1 1 36 36 ILE HA H 1 . 40.7 . . 1.5 . . . . . . . . . . . 15923 1
84 DCH . 1 1 37 37 ASN CA C 13 . . 1 1 37 37 ASN HA H 1 . 1.4 . . 1.5 . . . . . . . . . . . 15923 1
85 DCH . 1 1 38 38 ASN CA C 13 . . 1 1 38 38 ASN HA H 1 . -15.1 . . 1.5 . . . . . . . . . . . 15923 1
86 DCH . 1 1 43 43 PHE CA C 13 . . 1 1 43 43 PHE HA H 1 . 12.1 . . 1.5 . . . . . . . . . . . 15923 1
87 DCH . 1 1 50 50 GLN CA C 13 . . 1 1 50 50 GLN HA H 1 . 10.9 . . 1.5 . . . . . . . . . . . 15923 1
88 DCH . 1 1 51 51 GLU CA C 13 . . 1 1 51 51 GLU HA H 1 . -10.9 . . 1.5 . . . . . . . . . . . 15923 1
89 DCH . 1 1 53 53 VAL CA C 13 . . 1 1 53 53 VAL HA H 1 . 17.6 . . 1.5 . . . . . . . . . . . 15923 1
90 DCH . 1 1 54 54 ASP CA C 13 . . 1 1 54 54 ASP HA H 1 . 16.3 . . 1.5 . . . . . . . . . . . 15923 1
91 DCH . 1 1 55 55 LYS CA C 13 . . 1 1 55 55 LYS HA H 1 . -49.2 . . 1.5 . . . . . . . . . . . 15923 1
92 DCH . 1 1 57 57 MET CA C 13 . . 1 1 57 57 MET HA H 1 . 16.3 . . 1.5 . . . . . . . . . . . 15923 1
93 DCH . 1 1 60 60 LEU CA C 13 . . 1 1 60 60 LEU HA H 1 . 20.6 . . 1.5 . . . . . . . . . . . 15923 1
94 DCH . 1 1 61 61 ASP CA C 13 . . 1 1 61 61 ASP HA H 1 . -9.51 . . 1.5 . . . . . . . . . . . 15923 1
95 DCH . 1 1 62 62 GLU CA C 13 . . 1 1 62 62 GLU HA H 1 . -4.1 . . 1.5 . . . . . . . . . . . 15923 1
96 DCH . 1 1 65 65 ASP CA C 13 . . 1 1 65 65 ASP HA H 1 . -28.5 . . 1.5 . . . . . . . . . . . 15923 1
97 DCH . 1 1 67 67 GLU CA C 13 . . 1 1 67 67 GLU HA H 1 . 9.5 . . 1.5 . . . . . . . . . . . 15923 1
98 DCH . 1 1 68 68 CYS CA C 13 . . 1 1 68 68 CYS HA H 1 . -28.5 . . 1.5 . . . . . . . . . . . 15923 1
99 DCH . 1 1 69 69 ASP CA C 13 . . 1 1 69 69 ASP HA H 1 . 4.1 . . 1.5 . . . . . . . . . . . 15923 1
100 DCH . 1 1 70 70 PHE CA C 13 . . 1 1 70 70 PHE HA H 1 . -7.5 . . 1.5 . . . . . . . . . . . 15923 1
101 DCH . 1 1 71 71 GLN CA C 13 . . 1 1 71 71 GLN HA H 1 . 9.5 . . 1.5 . . . . . . . . . . . 15923 1
102 DCH . 1 1 72 72 GLU CA C 13 . . 1 1 72 72 GLU HA H 1 . -1.2 . . 1.5 . . . . . . . . . . . 15923 1
103 DCH . 1 1 75 75 ALA CA C 13 . . 1 1 75 75 ALA HA H 1 . 35.3 . . 1.5 . . . . . . . . . . . 15923 1
104 DCH . 1 1 76 76 PHE CA C 13 . . 1 1 76 76 PHE HA H 1 . -16.3 . . 1.5 . . . . . . . . . . . 15923 1
105 DCH . 1 1 78 78 SER CA C 13 . . 1 1 78 78 SER HA H 1 . -10.8 . . 1.5 . . . . . . . . . . . 15923 1
106 DCH . 1 1 79 79 MET CA C 13 . . 1 1 79 79 MET HA H 1 . -5.4 . . 1.5 . . . . . . . . . . . 15923 1
107 DNH2 . 1 1 2 2 GLU H H 1 . . 1 1 2 2 GLU N N 15 . 0 . . 0.4 . . . . . . . . . . . 15923 1
108 DNH2 . 1 1 3 3 LEU H H 1 . . 1 1 3 3 LEU N N 15 . -0.81 . . 0.4 . . . . . . . . . . . 15923 1
109 DNH2 . 1 1 4 4 GLU H H 1 . . 1 1 4 4 GLU N N 15 . -2.43 . . 0.4 . . . . . . . . . . . 15923 1
110 DNH2 . 1 1 5 5 LYS H H 1 . . 1 1 5 5 LYS N N 15 . -1.62 . . 0.4 . . . . . . . . . . . 15923 1
111 DNH2 . 1 1 6 6 ALA H H 1 . . 1 1 6 6 ALA N N 15 . -1.62 . . 0.4 . . . . . . . . . . . 15923 1
112 DNH2 . 1 1 8 8 VAL H H 1 . . 1 1 8 8 VAL N N 15 . -1.62 . . 0.4 . . . . . . . . . . . 15923 1
113 DNH2 . 1 1 9 9 ALA H H 1 . . 1 1 9 9 ALA N N 15 . -0.81 . . 0.4 . . . . . . . . . . . 15923 1
114 DNH2 . 1 1 11 11 ILE H H 1 . . 1 1 11 11 ILE N N 15 . 0 . . 0.4 . . . . . . . . . . . 15923 1
115 DNH2 . 1 1 12 12 ASP H H 1 . . 1 1 12 12 ASP N N 15 . -1.62 . . 0.4 . . . . . . . . . . . 15923 1
116 DNH2 . 1 1 13 13 VAL H H 1 . . 1 1 13 13 VAL N N 15 . -2.43 . . 0.4 . . . . . . . . . . . 15923 1
117 DNH2 . 1 1 15 15 HIS H H 1 . . 1 1 15 15 HIS N N 15 . -2.43 . . 0.4 . . . . . . . . . . . 15923 1
118 DNH2 . 1 1 16 16 GLN H H 1 . . 1 1 16 16 GLN N N 15 . -1.62 . . 0.4 . . . . . . . . . . . 15923 1
119 DNH2 . 1 1 17 17 TYR H H 1 . . 1 1 17 17 TYR N N 15 . -2.43 . . 0.4 . . . . . . . . . . . 15923 1
120 DNH2 . 1 1 18 18 SER H H 1 . . 1 1 18 18 SER N N 15 . -1.62 . . 0.4 . . . . . . . . . . . 15923 1
121 DNH2 . 1 1 19 19 GLY H H 1 . . 1 1 19 19 GLY N N 15 . -0.81 . . 0.4 . . . . . . . . . . . 15923 1
122 DNH2 . 1 1 20 20 ARG H H 1 . . 1 1 20 20 ARG N N 15 . 0 . . 0.4 . . . . . . . . . . . 15923 1
123 DNH2 . 1 1 21 21 GLU H H 1 . . 1 1 21 21 GLU N N 15 . 1.62 . . 0.4 . . . . . . . . . . . 15923 1
124 DNH2 . 1 1 25 25 HIS H H 1 . . 1 1 25 25 HIS N N 15 . 0.81 . . 0.4 . . . . . . . . . . . 15923 1
125 DNH2 . 1 1 27 27 LEU H H 1 . . 1 1 27 27 LEU N N 15 . 0.16 . . 0.4 . . . . . . . . . . . 15923 1
126 DNH2 . 1 1 28 28 LYS H H 1 . . 1 1 28 28 LYS N N 15 . 0 . . 0.4 . . . . . . . . . . . 15923 1
127 DNH2 . 1 1 29 29 LYS H H 1 . . 1 1 29 29 LYS N N 15 . 1.62 . . 0.4 . . . . . . . . . . . 15923 1
128 DNH2 . 1 1 31 31 GLU H H 1 . . 1 1 31 31 GLU N N 15 . 2.43 . . 0.4 . . . . . . . . . . . 15923 1
129 DNH2 . 1 1 32 32 LEU H H 1 . . 1 1 32 32 LEU N N 15 . 1.62 . . 0.4 . . . . . . . . . . . 15923 1
130 DNH2 . 1 1 33 33 LYS H H 1 . . 1 1 33 33 LYS N N 15 . 0.81 . . 0.4 . . . . . . . . . . . 15923 1
131 DNH2 . 1 1 34 34 GLU H H 1 . . 1 1 34 34 GLU N N 15 . 0 . . 0.4 . . . . . . . . . . . 15923 1
132 DNH2 . 1 1 35 35 LEU H H 1 . . 1 1 35 35 LEU N N 15 . 0.81 . . 0.4 . . . . . . . . . . . 15923 1
133 DNH2 . 1 1 36 36 ILE H H 1 . . 1 1 36 36 ILE N N 15 . 2.43 . . 0.4 . . . . . . . . . . . 15923 1
134 DNH2 . 1 1 38 38 ASN H H 1 . . 1 1 38 38 ASN N N 15 . 0 . . 0.4 . . . . . . . . . . . 15923 1
135 DNH2 . 1 1 39 39 GLU H H 1 . . 1 1 39 39 GLU N N 15 . 2.43 . . 0.4 . . . . . . . . . . . 15923 1
136 DNH2 . 1 1 42 42 HIS H H 1 . . 1 1 42 42 HIS N N 15 . -1.62 . . 0.4 . . . . . . . . . . . 15923 1
137 DNH2 . 1 1 44 44 LEU H H 1 . . 1 1 44 44 LEU N N 15 . 2.43 . . 0.4 . . . . . . . . . . . 15923 1
138 DNH2 . 1 1 45 45 GLU H H 1 . . 1 1 45 45 GLU N N 15 . 0.81 . . 0.4 . . . . . . . . . . . 15923 1
139 DNH2 . 1 1 51 51 GLU H H 1 . . 1 1 51 51 GLU N N 15 . -0.81 . . 0.4 . . . . . . . . . . . 15923 1
140 DNH2 . 1 1 52 52 VAL H H 1 . . 1 1 52 52 VAL N N 15 . 1.62 . . 0.4 . . . . . . . . . . . 15923 1
141 DNH2 . 1 1 53 53 VAL H H 1 . . 1 1 53 53 VAL N N 15 . 0.81 . . 0.4 . . . . . . . . . . . 15923 1
142 DNH2 . 1 1 54 54 ASP H H 1 . . 1 1 54 54 ASP N N 15 . -2.43 . . 0.4 . . . . . . . . . . . 15923 1
143 DNH2 . 1 1 55 55 LYS H H 1 . . 1 1 55 55 LYS N N 15 . -1.62 . . 0.4 . . . . . . . . . . . 15923 1
144 DNH2 . 1 1 56 56 VAL H H 1 . . 1 1 56 56 VAL N N 15 . -2.43 . . 0.4 . . . . . . . . . . . 15923 1
145 DNH2 . 1 1 57 57 MET H H 1 . . 1 1 57 57 MET N N 15 . -2.43 . . 0.4 . . . . . . . . . . . 15923 1
146 DNH2 . 1 1 58 58 GLU H H 1 . . 1 1 58 58 GLU N N 15 . -3.24 . . 0.4 . . . . . . . . . . . 15923 1
147 DNH2 . 1 1 60 60 LEU H H 1 . . 1 1 60 60 LEU N N 15 . 0 . . 0.4 . . . . . . . . . . . 15923 1
148 DNH2 . 1 1 61 61 ASP H H 1 . . 1 1 61 61 ASP N N 15 . -1.62 . . 0.4 . . . . . . . . . . . 15923 1
149 DNH2 . 1 1 62 62 GLU H H 1 . . 1 1 62 62 GLU N N 15 . 0.81 . . 0.4 . . . . . . . . . . . 15923 1
150 DNH2 . 1 1 63 63 ASP H H 1 . . 1 1 63 63 ASP N N 15 . 0.81 . . 0.4 . . . . . . . . . . . 15923 1
151 DNH2 . 1 1 64 64 GLY H H 1 . . 1 1 64 64 GLY N N 15 . 1.62 . . 0.4 . . . . . . . . . . . 15923 1
152 DNH2 . 1 1 65 65 ASP H H 1 . . 1 1 65 65 ASP N N 15 . -0.81 . . 0.4 . . . . . . . . . . . 15923 1
153 DNH2 . 1 1 66 66 GLY H H 1 . . 1 1 66 66 GLY N N 15 . 0 . . 0.4 . . . . . . . . . . . 15923 1
154 DNH2 . 1 1 67 67 GLU H H 1 . . 1 1 67 67 GLU N N 15 . -0.81 . . 0.4 . . . . . . . . . . . 15923 1
155 DNH2 . 1 1 68 68 CYS H H 1 . . 1 1 68 68 CYS N N 15 . 1.14 . . 0.4 . . . . . . . . . . . 15923 1
156 DNH2 . 1 1 69 69 ASP H H 1 . . 1 1 69 69 ASP N N 15 . 0.73 . . 0.4 . . . . . . . . . . . 15923 1
157 DNH2 . 1 1 70 70 PHE H H 1 . . 1 1 70 70 PHE N N 15 . 0 . . 0.4 . . . . . . . . . . . 15923 1
158 DNH2 . 1 1 71 71 GLN H H 1 . . 1 1 71 71 GLN N N 15 . 0 . . 0.4 . . . . . . . . . . . 15923 1
159 DNH2 . 1 1 72 72 GLU H H 1 . . 1 1 72 72 GLU N N 15 . 0.81 . . 0.4 . . . . . . . . . . . 15923 1
160 DNH2 . 1 1 73 73 PHE H H 1 . . 1 1 73 73 PHE N N 15 . -0.81 . . 0.4 . . . . . . . . . . . 15923 1
161 DNH2 . 1 1 74 74 MET H H 1 . . 1 1 74 74 MET N N 15 . -0.81 . . 0.4 . . . . . . . . . . . 15923 1
162 DNH2 . 1 1 76 76 PHE H H 1 . . 1 1 76 76 PHE N N 15 . -1.62 . . 0.4 . . . . . . . . . . . 15923 1
163 DNH2 . 1 1 77 77 VAL H H 1 . . 1 1 77 77 VAL N N 15 . -1.62 . . 0.4 . . . . . . . . . . . 15923 1
164 DNH2 . 1 1 78 78 SER H H 1 . . 1 1 78 78 SER N N 15 . -0.81 . . 0.4 . . . . . . . . . . . 15923 1
165 DNH2 . 1 1 79 79 MET H H 1 . . 1 1 79 79 MET N N 15 . -1.62 . . 0.4 . . . . . . . . . . . 15923 1
166 DNH2 . 1 1 83 83 ALA H H 1 . . 1 1 83 83 ALA N N 15 . -0.81 . . 0.4 . . . . . . . . . . . 15923 1
167 DNH2 . 1 1 84 84 CYS H H 1 . . 1 1 84 84 CYS N N 15 . 0.81 . . 0.4 . . . . . . . . . . . 15923 1
stop_
save_
##############################
# Heteronuclear NOE values #
##############################
save_heteronuclear_noe_list_1
_Heteronucl_NOE_list.Sf_category heteronucl_NOEs
_Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1
_Heteronucl_NOE_list.Entry_ID 15923
_Heteronucl_NOE_list.ID 1
_Heteronucl_NOE_list.Sample_condition_list_ID 1
_Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1
_Heteronucl_NOE_list.Spectrometer_frequency_1H 600
_Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities'
_Heteronucl_NOE_list.NOE_ref_val 1
_Heteronucl_NOE_list.NOE_ref_description .
_Heteronucl_NOE_list.Details .
_Heteronucl_NOE_list.Text_data_format .
_Heteronucl_NOE_list.Text_data .
loop_
_Heteronucl_NOE_experiment.Experiment_ID
_Heteronucl_NOE_experiment.Experiment_name
_Heteronucl_NOE_experiment.Sample_ID
_Heteronucl_NOE_experiment.Sample_label
_Heteronucl_NOE_experiment.Sample_state
_Heteronucl_NOE_experiment.Entry_ID
_Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID
1 IPAP . . . 15923 1
2 HNCOCA . . . 15923 1
stop_
loop_
_Heteronucl_NOE.ID
_Heteronucl_NOE.Assembly_atom_ID_1
_Heteronucl_NOE.Entity_assembly_ID_1
_Heteronucl_NOE.Entity_ID_1
_Heteronucl_NOE.Comp_index_ID_1
_Heteronucl_NOE.Seq_ID_1
_Heteronucl_NOE.Comp_ID_1
_Heteronucl_NOE.Atom_ID_1
_Heteronucl_NOE.Atom_type_1
_Heteronucl_NOE.Atom_isotope_number_1
_Heteronucl_NOE.Assembly_atom_ID_2
_Heteronucl_NOE.Entity_assembly_ID_2
_Heteronucl_NOE.Entity_ID_2
_Heteronucl_NOE.Comp_index_ID_2
_Heteronucl_NOE.Seq_ID_2
_Heteronucl_NOE.Comp_ID_2
_Heteronucl_NOE.Atom_ID_2
_Heteronucl_NOE.Atom_type_2
_Heteronucl_NOE.Atom_isotope_number_2
_Heteronucl_NOE.Val
_Heteronucl_NOE.Val_err
_Heteronucl_NOE.Resonance_ID_1
_Heteronucl_NOE.Resonance_ID_2
_Heteronucl_NOE.Auth_entity_assembly_ID_1
_Heteronucl_NOE.Auth_seq_ID_1
_Heteronucl_NOE.Auth_comp_ID_1
_Heteronucl_NOE.Auth_atom_ID_1
_Heteronucl_NOE.Auth_entity_assembly_ID_2
_Heteronucl_NOE.Auth_seq_ID_2
_Heteronucl_NOE.Auth_comp_ID_2
_Heteronucl_NOE.Auth_atom_ID_2
_Heteronucl_NOE.Entry_ID
_Heteronucl_NOE.Heteronucl_NOE_list_ID
1 . 1 1 2 2 GLU N N 15 . 1 1 2 2 GLU H H 1 0.795 0.007 . . . . . . . . . . 15923 1
2 . 1 1 3 3 LEU N N 15 . 1 1 3 3 LEU H H 1 0.789 0.031 . . . . . . . . . . 15923 1
3 . 1 1 4 4 GLU N N 15 . 1 1 4 4 GLU H H 1 0.804 0.002 . . . . . . . . . . 15923 1
4 . 1 1 5 5 LYS N N 15 . 1 1 5 5 LYS H H 1 0.813 0.035 . . . . . . . . . . 15923 1
5 . 1 1 6 6 ALA N N 15 . 1 1 6 6 ALA H H 1 0.857 0.026 . . . . . . . . . . 15923 1
6 . 1 1 7 7 MET N N 15 . 1 1 7 7 MET H H 1 0.839 0.020 . . . . . . . . . . 15923 1
7 . 1 1 8 8 VAL N N 15 . 1 1 8 8 VAL H H 1 0.834 0.006 . . . . . . . . . . 15923 1
8 . 1 1 9 9 ALA N N 15 . 1 1 9 9 ALA H H 1 0.833 0.012 . . . . . . . . . . 15923 1
9 . 1 1 10 10 LEU N N 15 . 1 1 10 10 LEU H H 1 0.832 0.001 . . . . . . . . . . 15923 1
10 . 1 1 11 11 ILE N N 15 . 1 1 11 11 ILE H H 1 0.799 0.034 . . . . . . . . . . 15923 1
11 . 1 1 12 12 ASP N N 15 . 1 1 12 12 ASP H H 1 0.797 0.010 . . . . . . . . . . 15923 1
12 . 1 1 13 13 VAL N N 15 . 1 1 13 13 VAL H H 1 0.824 0.010 . . . . . . . . . . 15923 1
13 . 1 1 14 14 PHE N N 15 . 1 1 14 14 PHE H H 1 0.786 0.006 . . . . . . . . . . 15923 1
14 . 1 1 15 15 HIS N N 15 . 1 1 15 15 HIS H H 1 0.838 0.042 . . . . . . . . . . 15923 1
15 . 1 1 16 16 GLN N N 15 . 1 1 16 16 GLN H H 1 0.836 0.002 . . . . . . . . . . 15923 1
16 . 1 1 17 17 TYR N N 15 . 1 1 17 17 TYR H H 1 0.825 0.006 . . . . . . . . . . 15923 1
17 . 1 1 18 18 SER N N 15 . 1 1 18 18 SER H H 1 0.833 0.020 . . . . . . . . . . 15923 1
18 . 1 1 19 19 GLY N N 15 . 1 1 19 19 GLY H H 1 0.818 0.034 . . . . . . . . . . 15923 1
19 . 1 1 20 20 ARG N N 15 . 1 1 20 20 ARG H H 1 0.842 0.001 . . . . . . . . . . 15923 1
20 . 1 1 21 21 GLU N N 15 . 1 1 21 21 GLU H H 1 0.819 0.006 . . . . . . . . . . 15923 1
21 . 1 1 25 25 HIS N N 15 . 1 1 25 25 HIS H H 1 0.835 0.037 . . . . . . . . . . 15923 1
22 . 1 1 26 26 LYS N N 15 . 1 1 26 26 LYS H H 1 0.844 0.005 . . . . . . . . . . 15923 1
23 . 1 1 27 27 LEU N N 15 . 1 1 27 27 LEU H H 1 0.839 0.013 . . . . . . . . . . 15923 1
24 . 1 1 28 28 LYS N N 15 . 1 1 28 28 LYS H H 1 0.812 0.009 . . . . . . . . . . 15923 1
25 . 1 1 29 29 LYS N N 15 . 1 1 29 29 LYS H H 1 0.817 0.062 . . . . . . . . . . 15923 1
26 . 1 1 30 30 SER N N 15 . 1 1 30 30 SER H H 1 0.856 0.006 . . . . . . . . . . 15923 1
27 . 1 1 31 31 GLU N N 15 . 1 1 31 31 GLU H H 1 0.811 0.014 . . . . . . . . . . 15923 1
28 . 1 1 32 32 LEU N N 15 . 1 1 32 32 LEU H H 1 0.832 0.014 . . . . . . . . . . 15923 1
29 . 1 1 33 33 LYS N N 15 . 1 1 33 33 LYS H H 1 0.837 0.005 . . . . . . . . . . 15923 1
30 . 1 1 34 34 GLU N N 15 . 1 1 34 34 GLU H H 1 0.798 0.008 . . . . . . . . . . 15923 1
31 . 1 1 35 35 LEU N N 15 . 1 1 35 35 LEU H H 1 0.818 0.018 . . . . . . . . . . 15923 1
32 . 1 1 36 36 ILE N N 15 . 1 1 36 36 ILE H H 1 0.838 0.026 . . . . . . . . . . 15923 1
33 . 1 1 37 37 ASN N N 15 . 1 1 37 37 ASN H H 1 0.820 0.003 . . . . . . . . . . 15923 1
34 . 1 1 38 38 ASN N N 15 . 1 1 38 38 ASN H H 1 0.806 0.018 . . . . . . . . . . 15923 1
35 . 1 1 39 39 GLU N N 15 . 1 1 39 39 GLU H H 1 0.853 0.016 . . . . . . . . . . 15923 1
36 . 1 1 40 40 LEU N N 15 . 1 1 40 40 LEU H H 1 0.837 0.015 . . . . . . . . . . 15923 1
37 . 1 1 41 41 SER N N 15 . 1 1 41 41 SER H H 1 0.822 0.031 . . . . . . . . . . 15923 1
38 . 1 1 42 42 HIS N N 15 . 1 1 42 42 HIS H H 1 0.789 0.068 . . . . . . . . . . 15923 1
39 . 1 1 43 43 PHE N N 15 . 1 1 43 43 PHE H H 1 0.720 0.050 . . . . . . . . . . 15923 1
40 . 1 1 44 44 LEU N N 15 . 1 1 44 44 LEU H H 1 0.757 0.043 . . . . . . . . . . 15923 1
41 . 1 1 45 45 GLU N N 15 . 1 1 45 45 GLU H H 1 0.654 0.043 . . . . . . . . . . 15923 1
42 . 1 1 46 46 GLU N N 15 . 1 1 46 46 GLU H H 1 0.694 0.043 . . . . . . . . . . 15923 1
43 . 1 1 48 48 LYS N N 15 . 1 1 48 48 LYS H H 1 0.741 0.095 . . . . . . . . . . 15923 1
44 . 1 1 49 49 GLU N N 15 . 1 1 49 49 GLU H H 1 0.565 0.035 . . . . . . . . . . 15923 1
45 . 1 1 51 51 GLU N N 15 . 1 1 51 51 GLU H H 1 0.810 0.014 . . . . . . . . . . 15923 1
46 . 1 1 52 52 VAL N N 15 . 1 1 52 52 VAL H H 1 0.765 0.015 . . . . . . . . . . 15923 1
47 . 1 1 53 53 VAL N N 15 . 1 1 53 53 VAL H H 1 0.773 0.023 . . . . . . . . . . 15923 1
48 . 1 1 54 54 ASP N N 15 . 1 1 54 54 ASP H H 1 0.770 0.022 . . . . . . . . . . 15923 1
49 . 1 1 55 55 LYS N N 15 . 1 1 55 55 LYS H H 1 0.788 0.005 . . . . . . . . . . 15923 1
50 . 1 1 56 56 VAL N N 15 . 1 1 56 56 VAL H H 1 0.775 0.009 . . . . . . . . . . 15923 1
51 . 1 1 57 57 MET N N 15 . 1 1 57 57 MET H H 1 0.833 0.016 . . . . . . . . . . 15923 1
52 . 1 1 58 58 GLU N N 15 . 1 1 58 58 GLU H H 1 0.805 0.017 . . . . . . . . . . 15923 1
53 . 1 1 59 59 THR N N 15 . 1 1 59 59 THR H H 1 0.793 0.001 . . . . . . . . . . 15923 1
54 . 1 1 60 60 LEU N N 15 . 1 1 60 60 LEU H H 1 0.788 0.006 . . . . . . . . . . 15923 1
55 . 1 1 61 61 ASP N N 15 . 1 1 61 61 ASP H H 1 0.812 0.014 . . . . . . . . . . 15923 1
56 . 1 1 62 62 GLU N N 15 . 1 1 62 62 GLU H H 1 0.700 0.001 . . . . . . . . . . 15923 1
57 . 1 1 63 63 ASP N N 15 . 1 1 63 63 ASP H H 1 0.796 0.008 . . . . . . . . . . 15923 1
58 . 1 1 64 64 GLY N N 15 . 1 1 64 64 GLY H H 1 0.792 0.001 . . . . . . . . . . 15923 1
59 . 1 1 65 65 ASP N N 15 . 1 1 65 65 ASP H H 1 0.850 0.000 . . . . . . . . . . 15923 1
60 . 1 1 66 66 GLY N N 15 . 1 1 66 66 GLY H H 1 0.813 0.008 . . . . . . . . . . 15923 1
61 . 1 1 67 67 GLU N N 15 . 1 1 67 67 GLU H H 1 0.821 0.011 . . . . . . . . . . 15923 1
62 . 1 1 68 68 CYS N N 15 . 1 1 68 68 CYS H H 1 0.817 0.005 . . . . . . . . . . 15923 1
63 . 1 1 69 69 ASP N N 15 . 1 1 69 69 ASP H H 1 0.840 0.006 . . . . . . . . . . 15923 1
64 . 1 1 70 70 PHE N N 15 . 1 1 70 70 PHE H H 1 0.824 0.024 . . . . . . . . . . 15923 1
65 . 1 1 71 71 GLN N N 15 . 1 1 71 71 GLN H H 1 0.773 0.025 . . . . . . . . . . 15923 1
66 . 1 1 72 72 GLU N N 15 . 1 1 72 72 GLU H H 1 0.704 0.104 . . . . . . . . . . 15923 1
67 . 1 1 73 73 PHE N N 15 . 1 1 73 73 PHE H H 1 0.847 0.030 . . . . . . . . . . 15923 1
68 . 1 1 74 74 MET N N 15 . 1 1 74 74 MET H H 1 0.807 0.004 . . . . . . . . . . 15923 1
69 . 1 1 75 75 ALA N N 15 . 1 1 75 75 ALA H H 1 0.878 0.031 . . . . . . . . . . 15923 1
70 . 1 1 76 76 PHE N N 15 . 1 1 76 76 PHE H H 1 0.851 0.002 . . . . . . . . . . 15923 1
71 . 1 1 77 77 VAL N N 15 . 1 1 77 77 VAL H H 1 0.814 0.017 . . . . . . . . . . 15923 1
72 . 1 1 78 78 SER N N 15 . 1 1 78 78 SER H H 1 0.871 0.023 . . . . . . . . . . 15923 1
73 . 1 1 79 79 MET N N 15 . 1 1 79 79 MET H H 1 0.837 0.015 . . . . . . . . . . 15923 1
74 . 1 1 81 81 THR N N 15 . 1 1 81 81 THR H H 1 0.820 0.060 . . . . . . . . . . 15923 1
75 . 1 1 82 82 THR N N 15 . 1 1 82 82 THR H H 1 0.871 0.080 . . . . . . . . . . 15923 1
76 . 1 1 83 83 ALA N N 15 . 1 1 83 83 ALA H H 1 0.692 0.095 . . . . . . . . . . 15923 1
77 . 1 1 84 84 CYS N N 15 . 1 1 84 84 CYS H H 1 0.813 0.067 . . . . . . . . . . 15923 1
78 . 1 1 85 85 HIS N N 15 . 1 1 85 85 HIS H H 1 0.554 0.032 . . . . . . . . . . 15923 1
79 . 1 1 87 87 PHE N N 15 . 1 1 87 87 PHE H H 1 0.699 0.035 . . . . . . . . . . 15923 1
80 . 1 1 88 88 PHE N N 15 . 1 1 88 88 PHE H H 1 0.679 0.023 . . . . . . . . . . 15923 1
81 . 1 1 89 89 GLU N N 15 . 1 1 89 89 GLU H H 1 0.578 0.007 . . . . . . . . . . 15923 1
82 . 1 1 90 90 HIS N N 15 . 1 1 90 90 HIS H H 1 0.359 0.090 . . . . . . . . . . 15923 1
83 . 1 1 91 91 GLU N N 15 . 1 1 91 91 GLU H H 1 -0.108 0.131 . . . . . . . . . . 15923 1
stop_
save_
save_heteronuclear_noe_list_2
_Heteronucl_NOE_list.Sf_category heteronucl_NOEs
_Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_2
_Heteronucl_NOE_list.Entry_ID 15923
_Heteronucl_NOE_list.ID 2
_Heteronucl_NOE_list.Sample_condition_list_ID 1
_Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1
_Heteronucl_NOE_list.Spectrometer_frequency_1H 800
_Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities'
_Heteronucl_NOE_list.NOE_ref_val 1
_Heteronucl_NOE_list.NOE_ref_description .
_Heteronucl_NOE_list.Details .
_Heteronucl_NOE_list.Text_data_format .
_Heteronucl_NOE_list.Text_data .
loop_
_Heteronucl_NOE_experiment.Experiment_ID
_Heteronucl_NOE_experiment.Experiment_name
_Heteronucl_NOE_experiment.Sample_ID
_Heteronucl_NOE_experiment.Sample_label
_Heteronucl_NOE_experiment.Sample_state
_Heteronucl_NOE_experiment.Entry_ID
_Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID
1 IPAP . . . 15923 2
2 HNCOCA . . . 15923 2
stop_
loop_
_Heteronucl_NOE.ID
_Heteronucl_NOE.Assembly_atom_ID_1
_Heteronucl_NOE.Entity_assembly_ID_1
_Heteronucl_NOE.Entity_ID_1
_Heteronucl_NOE.Comp_index_ID_1
_Heteronucl_NOE.Seq_ID_1
_Heteronucl_NOE.Comp_ID_1
_Heteronucl_NOE.Atom_ID_1
_Heteronucl_NOE.Atom_type_1
_Heteronucl_NOE.Atom_isotope_number_1
_Heteronucl_NOE.Assembly_atom_ID_2
_Heteronucl_NOE.Entity_assembly_ID_2
_Heteronucl_NOE.Entity_ID_2
_Heteronucl_NOE.Comp_index_ID_2
_Heteronucl_NOE.Seq_ID_2
_Heteronucl_NOE.Comp_ID_2
_Heteronucl_NOE.Atom_ID_2
_Heteronucl_NOE.Atom_type_2
_Heteronucl_NOE.Atom_isotope_number_2
_Heteronucl_NOE.Val
_Heteronucl_NOE.Val_err
_Heteronucl_NOE.Resonance_ID_1
_Heteronucl_NOE.Resonance_ID_2
_Heteronucl_NOE.Auth_entity_assembly_ID_1
_Heteronucl_NOE.Auth_seq_ID_1
_Heteronucl_NOE.Auth_comp_ID_1
_Heteronucl_NOE.Auth_atom_ID_1
_Heteronucl_NOE.Auth_entity_assembly_ID_2
_Heteronucl_NOE.Auth_seq_ID_2
_Heteronucl_NOE.Auth_comp_ID_2
_Heteronucl_NOE.Auth_atom_ID_2
_Heteronucl_NOE.Entry_ID
_Heteronucl_NOE.Heteronucl_NOE_list_ID
1 . 1 1 2 2 GLU N N 15 . 1 1 2 2 GLU H H 1 0.892 0.025 . . . . . . . . . . 15923 2
2 . 1 1 3 3 LEU N N 15 . 1 1 3 3 LEU H H 1 0.738 0.051 . . . . . . . . . . 15923 2
3 . 1 1 4 4 GLU N N 15 . 1 1 4 4 GLU H H 1 0.866 0.022 . . . . . . . . . . 15923 2
4 . 1 1 5 5 LYS N N 15 . 1 1 5 5 LYS H H 1 0.852 0.044 . . . . . . . . . . 15923 2
5 . 1 1 6 6 ALA N N 15 . 1 1 6 6 ALA H H 1 0.850 0.023 . . . . . . . . . . 15923 2
6 . 1 1 7 7 MET N N 15 . 1 1 7 7 MET H H 1 0.903 0.021 . . . . . . . . . . 15923 2
7 . 1 1 9 9 ALA N N 15 . 1 1 9 9 ALA H H 1 0.919 0.041 . . . . . . . . . . 15923 2
8 . 1 1 10 10 LEU N N 15 . 1 1 10 10 LEU H H 1 0.884 0.024 . . . . . . . . . . 15923 2
9 . 1 1 11 11 ILE N N 15 . 1 1 11 11 ILE H H 1 0.924 0.055 . . . . . . . . . . 15923 2
10 . 1 1 12 12 ASP N N 15 . 1 1 12 12 ASP H H 1 0.922 0.089 . . . . . . . . . . 15923 2
11 . 1 1 13 13 VAL N N 15 . 1 1 13 13 VAL H H 1 0.885 0.042 . . . . . . . . . . 15923 2
12 . 1 1 14 14 PHE N N 15 . 1 1 14 14 PHE H H 1 0.875 0.041 . . . . . . . . . . 15923 2
13 . 1 1 15 15 HIS N N 15 . 1 1 15 15 HIS H H 1 0.900 0.050 . . . . . . . . . . 15923 2
14 . 1 1 16 16 GLN N N 15 . 1 1 16 16 GLN H H 1 0.842 0.032 . . . . . . . . . . 15923 2
15 . 1 1 17 17 TYR N N 15 . 1 1 17 17 TYR H H 1 0.790 0.028 . . . . . . . . . . 15923 2
16 . 1 1 18 18 SER N N 15 . 1 1 18 18 SER H H 1 0.803 0.046 . . . . . . . . . . 15923 2
17 . 1 1 19 19 GLY N N 15 . 1 1 19 19 GLY H H 1 0.852 0.023 . . . . . . . . . . 15923 2
18 . 1 1 20 20 ARG N N 15 . 1 1 20 20 ARG H H 1 0.842 0.015 . . . . . . . . . . 15923 2
19 . 1 1 21 21 GLU N N 15 . 1 1 21 21 GLU H H 1 0.837 0.018 . . . . . . . . . . 15923 2
20 . 1 1 25 25 HIS N N 15 . 1 1 25 25 HIS H H 1 0.818 0.049 . . . . . . . . . . 15923 2
21 . 1 1 26 26 LYS N N 15 . 1 1 26 26 LYS H H 1 0.862 0.020 . . . . . . . . . . 15923 2
22 . 1 1 27 27 LEU N N 15 . 1 1 27 27 LEU H H 1 0.859 0.034 . . . . . . . . . . 15923 2
23 . 1 1 28 28 LYS N N 15 . 1 1 28 28 LYS H H 1 0.761 0.046 . . . . . . . . . . 15923 2
24 . 1 1 29 29 LYS N N 15 . 1 1 29 29 LYS H H 1 0.860 0.047 . . . . . . . . . . 15923 2
25 . 1 1 30 30 SER N N 15 . 1 1 30 30 SER H H 1 0.847 0.050 . . . . . . . . . . 15923 2
26 . 1 1 31 31 GLU N N 15 . 1 1 31 31 GLU H H 1 0.881 0.017 . . . . . . . . . . 15923 2
27 . 1 1 32 32 LEU N N 15 . 1 1 32 32 LEU H H 1 0.868 0.018 . . . . . . . . . . 15923 2
28 . 1 1 33 33 LYS N N 15 . 1 1 33 33 LYS H H 1 0.876 0.017 . . . . . . . . . . 15923 2
29 . 1 1 34 34 GLU N N 15 . 1 1 34 34 GLU H H 1 0.881 0.023 . . . . . . . . . . 15923 2
30 . 1 1 35 35 LEU N N 15 . 1 1 35 35 LEU H H 1 0.880 0.020 . . . . . . . . . . 15923 2
31 . 1 1 36 36 ILE N N 15 . 1 1 36 36 ILE H H 1 0.881 0.023 . . . . . . . . . . 15923 2
32 . 1 1 37 37 ASN N N 15 . 1 1 37 37 ASN H H 1 0.875 0.018 . . . . . . . . . . 15923 2
33 . 1 1 38 38 ASN N N 15 . 1 1 38 38 ASN H H 1 0.859 0.019 . . . . . . . . . . 15923 2
34 . 1 1 39 39 GLU N N 15 . 1 1 39 39 GLU H H 1 0.880 0.026 . . . . . . . . . . 15923 2
35 . 1 1 41 41 SER N N 15 . 1 1 41 41 SER H H 1 0.800 0.068 . . . . . . . . . . 15923 2
36 . 1 1 44 44 LEU N N 15 . 1 1 44 44 LEU H H 1 0.833 0.069 . . . . . . . . . . 15923 2
37 . 1 1 45 45 GLU N N 15 . 1 1 45 45 GLU H H 1 0.673 0.076 . . . . . . . . . . 15923 2
38 . 1 1 46 46 GLU N N 15 . 1 1 46 46 GLU H H 1 0.734 0.071 . . . . . . . . . . 15923 2
39 . 1 1 49 49 GLU N N 15 . 1 1 49 49 GLU H H 1 0.516 0.042 . . . . . . . . . . 15923 2
40 . 1 1 51 51 GLU N N 15 . 1 1 51 51 GLU H H 1 0.830 0.042 . . . . . . . . . . 15923 2
41 . 1 1 52 52 VAL N N 15 . 1 1 52 52 VAL H H 1 0.856 0.032 . . . . . . . . . . 15923 2
42 . 1 1 53 53 VAL N N 15 . 1 1 53 53 VAL H H 1 0.846 0.054 . . . . . . . . . . 15923 2
43 . 1 1 54 54 ASP N N 15 . 1 1 54 54 ASP H H 1 0.834 0.023 . . . . . . . . . . 15923 2
44 . 1 1 55 55 LYS N N 15 . 1 1 55 55 LYS H H 1 0.851 0.015 . . . . . . . . . . 15923 2
45 . 1 1 56 56 VAL N N 15 . 1 1 56 56 VAL H H 1 0.776 0.027 . . . . . . . . . . 15923 2
46 . 1 1 57 57 MET N N 15 . 1 1 57 57 MET H H 1 0.856 0.014 . . . . . . . . . . 15923 2
47 . 1 1 58 58 GLU N N 15 . 1 1 58 58 GLU H H 1 0.854 0.020 . . . . . . . . . . 15923 2
48 . 1 1 59 59 THR N N 15 . 1 1 59 59 THR H H 1 0.799 0.018 . . . . . . . . . . 15923 2
49 . 1 1 60 60 LEU N N 15 . 1 1 60 60 LEU H H 1 0.829 0.024 . . . . . . . . . . 15923 2
50 . 1 1 61 61 ASP N N 15 . 1 1 61 61 ASP H H 1 0.816 0.030 . . . . . . . . . . 15923 2
51 . 1 1 62 62 GLU N N 15 . 1 1 62 62 GLU H H 1 0.704 0.030 . . . . . . . . . . 15923 2
52 . 1 1 63 63 ASP N N 15 . 1 1 63 63 ASP H H 1 0.826 0.013 . . . . . . . . . . 15923 2
53 . 1 1 64 64 GLY N N 15 . 1 1 64 64 GLY H H 1 0.847 0.010 . . . . . . . . . . 15923 2
54 . 1 1 65 65 ASP N N 15 . 1 1 65 65 ASP H H 1 0.884 0.010 . . . . . . . . . . 15923 2
55 . 1 1 66 66 GLY N N 15 . 1 1 66 66 GLY H H 1 0.881 0.013 . . . . . . . . . . 15923 2
56 . 1 1 67 67 GLU N N 15 . 1 1 67 67 GLU H H 1 0.855 0.011 . . . . . . . . . . 15923 2
57 . 1 1 68 68 CYS N N 15 . 1 1 68 68 CYS H H 1 0.826 0.028 . . . . . . . . . . 15923 2
58 . 1 1 69 69 ASP N N 15 . 1 1 69 69 ASP H H 1 0.943 0.046 . . . . . . . . . . 15923 2
59 . 1 1 70 70 PHE N N 15 . 1 1 70 70 PHE H H 1 0.879 0.029 . . . . . . . . . . 15923 2
60 . 1 1 71 71 GLN N N 15 . 1 1 71 71 GLN H H 1 0.841 0.022 . . . . . . . . . . 15923 2
61 . 1 1 72 72 GLU N N 15 . 1 1 72 72 GLU H H 1 0.851 0.031 . . . . . . . . . . 15923 2
62 . 1 1 73 73 PHE N N 15 . 1 1 73 73 PHE H H 1 0.842 0.027 . . . . . . . . . . 15923 2
63 . 1 1 74 74 MET N N 15 . 1 1 74 74 MET H H 1 0.875 0.031 . . . . . . . . . . 15923 2
64 . 1 1 75 75 ALA N N 15 . 1 1 75 75 ALA H H 1 0.817 0.041 . . . . . . . . . . 15923 2
65 . 1 1 76 76 PHE N N 15 . 1 1 76 76 PHE H H 1 0.862 0.032 . . . . . . . . . . 15923 2
66 . 1 1 77 77 VAL N N 15 . 1 1 77 77 VAL H H 1 0.882 0.039 . . . . . . . . . . 15923 2
67 . 1 1 79 79 MET N N 15 . 1 1 79 79 MET H H 1 0.841 0.045 . . . . . . . . . . 15923 2
68 . 1 1 83 83 ALA N N 15 . 1 1 83 83 ALA H H 1 0.882 0.068 . . . . . . . . . . 15923 2
69 . 1 1 84 84 CYS N N 15 . 1 1 84 84 CYS H H 1 0.810 0.103 . . . . . . . . . . 15923 2
70 . 1 1 87 87 PHE N N 15 . 1 1 87 87 PHE H H 1 0.639 0.103 . . . . . . . . . . 15923 2
71 . 1 1 88 88 PHE N N 15 . 1 1 88 88 PHE H H 1 0.707 0.058 . . . . . . . . . . 15923 2
72 . 1 1 89 89 GLU N N 15 . 1 1 89 89 GLU H H 1 0.626 0.060 . . . . . . . . . . 15923 2
73 . 1 1 90 90 HIS N N 15 . 1 1 90 90 HIS H H 1 0.446 0.120 . . . . . . . . . . 15923 2
74 . 1 1 91 91 GLU N N 15 . 1 1 91 91 GLU H H 1 0.198 0.037 . . . . . . . . . . 15923 2
stop_
save_
########################################
# Heteronuclear T1 relaxation values #
########################################
save_heteronuclear_T1_list_1
_Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation
_Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1
_Heteronucl_T1_list.Entry_ID 15923
_Heteronucl_T1_list.ID 1
_Heteronucl_T1_list.Sample_condition_list_ID 1
_Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1
_Heteronucl_T1_list.Spectrometer_frequency_1H 600.13
_Heteronucl_T1_list.T1_coherence_type Nz
_Heteronucl_T1_list.T1_val_units s
_Heteronucl_T1_list.Details .
_Heteronucl_T1_list.Text_data_format .
_Heteronucl_T1_list.Text_data .
loop_
_Heteronucl_T1_experiment.Experiment_ID
_Heteronucl_T1_experiment.Experiment_name
_Heteronucl_T1_experiment.Sample_ID
_Heteronucl_T1_experiment.Sample_label
_Heteronucl_T1_experiment.Sample_state
_Heteronucl_T1_experiment.Entry_ID
_Heteronucl_T1_experiment.Heteronucl_T1_list_ID
1 IPAP . . . 15923 1
2 HNCOCA . . . 15923 1
stop_
loop_
_T1.ID
_T1.Assembly_atom_ID
_T1.Entity_assembly_ID
_T1.Entity_ID
_T1.Comp_index_ID
_T1.Seq_ID
_T1.Comp_ID
_T1.Atom_ID
_T1.Atom_type
_T1.Atom_isotope_number
_T1.Val
_T1.Val_err
_T1.Resonance_ID
_T1.Auth_entity_assembly_ID
_T1.Auth_seq_ID
_T1.Auth_comp_ID
_T1.Auth_atom_ID
_T1.Entry_ID
_T1.Heteronucl_T1_list_ID
1 . 1 1 2 2 GLU N N 15 0.806 0.046 . . . . . 15923 1
2 . 1 1 3 3 LEU N N 15 0.816 0.064 . . . . . 15923 1
3 . 1 1 4 4 GLU N N 15 0.785 0.038 . . . . . 15923 1
4 . 1 1 5 5 LYS N N 15 0.831 0.064 . . . . . 15923 1
5 . 1 1 6 6 ALA N N 15 0.827 0.032 . . . . . 15923 1
6 . 1 1 7 7 MET N N 15 0.830 0.155 . . . . . 15923 1
7 . 1 1 8 8 VAL N N 15 0.855 0.035 . . . . . 15923 1
8 . 1 1 9 9 ALA N N 15 0.819 0.068 . . . . . 15923 1
9 . 1 1 10 10 LEU N N 15 0.841 0.035 . . . . . 15923 1
10 . 1 1 11 11 ILE N N 15 0.859 0.119 . . . . . 15923 1
11 . 1 1 12 12 ASP N N 15 0.847 0.162 . . . . . 15923 1
12 . 1 1 13 13 VAL N N 15 0.804 0.075 . . . . . 15923 1
13 . 1 1 14 14 PHE N N 15 0.819 0.079 . . . . . 15923 1
14 . 1 1 15 15 HIS N N 15 0.826 0.103 . . . . . 15923 1
15 . 1 1 16 16 GLN N N 15 0.801 0.061 . . . . . 15923 1
16 . 1 1 17 17 TYR N N 15 0.825 0.053 . . . . . 15923 1
17 . 1 1 18 18 SER N N 15 0.824 0.081 . . . . . 15923 1
18 . 1 1 19 19 GLY N N 15 0.717 0.048 . . . . . 15923 1
19 . 1 1 20 20 ARG N N 15 0.785 0.022 . . . . . 15923 1
20 . 1 1 21 21 GLU N N 15 0.845 0.023 . . . . . 15923 1
21 . 1 1 25 25 HIS N N 15 0.672 0.112 . . . . . 15923 1
22 . 1 1 26 26 LYS N N 15 0.786 0.040 . . . . . 15923 1
23 . 1 1 27 27 LEU N N 15 0.795 0.050 . . . . . 15923 1
24 . 1 1 28 28 LYS N N 15 0.764 0.062 . . . . . 15923 1
25 . 1 1 29 29 LYS N N 15 0.698 0.091 . . . . . 15923 1
26 . 1 1 30 30 SER N N 15 0.722 0.079 . . . . . 15923 1
27 . 1 1 31 31 GLU N N 15 0.783 0.028 . . . . . 15923 1
28 . 1 1 32 32 LEU N N 15 0.764 0.030 . . . . . 15923 1
29 . 1 1 33 33 LYS N N 15 0.767 0.024 . . . . . 15923 1
30 . 1 1 34 34 GLU N N 15 0.758 0.039 . . . . . 15923 1
31 . 1 1 35 35 LEU N N 15 0.754 0.029 . . . . . 15923 1
32 . 1 1 36 36 ILE N N 15 0.775 0.037 . . . . . 15923 1
33 . 1 1 37 37 ASN N N 15 0.775 0.031 . . . . . 15923 1
34 . 1 1 38 38 ASN N N 15 0.750 0.029 . . . . . 15923 1
35 . 1 1 39 39 GLU N N 15 0.797 0.046 . . . . . 15923 1
36 . 1 1 40 40 LEU N N 15 0.820 0.079 . . . . . 15923 1
37 . 1 1 41 41 SER N N 15 0.776 0.129 . . . . . 15923 1
38 . 1 1 42 42 HIS N N 15 0.744 0.337 . . . . . 15923 1
39 . 1 1 43 43 PHE N N 15 0.800 0.169 . . . . . 15923 1
40 . 1 1 44 44 LEU N N 15 0.818 0.100 . . . . . 15923 1
41 . 1 1 45 45 GLU N N 15 0.847 0.047 . . . . . 15923 1
42 . 1 1 46 46 GLU N N 15 0.848 0.068 . . . . . 15923 1
43 . 1 1 48 48 LYS N N 15 0.713 0.203 . . . . . 15923 1
44 . 1 1 49 49 GLU N N 15 0.869 0.029 . . . . . 15923 1
45 . 1 1 51 51 GLU N N 15 0.727 0.059 . . . . . 15923 1
46 . 1 1 52 52 VAL N N 15 0.777 0.041 . . . . . 15923 1
47 . 1 1 53 53 VAL N N 15 0.809 0.063 . . . . . 15923 1
48 . 1 1 54 54 ASP N N 15 0.806 0.032 . . . . . 15923 1
49 . 1 1 55 55 LYS N N 15 0.799 0.021 . . . . . 15923 1
50 . 1 1 56 56 VAL N N 15 0.817 0.032 . . . . . 15923 1
51 . 1 1 57 57 MET N N 15 0.806 0.018 . . . . . 15923 1
52 . 1 1 58 58 GLU N N 15 0.821 0.026 . . . . . 15923 1
53 . 1 1 59 59 THR N N 15 0.823 0.027 . . . . . 15923 1
54 . 1 1 60 60 LEU N N 15 0.823 0.031 . . . . . 15923 1
55 . 1 1 61 61 ASP N N 15 0.845 0.038 . . . . . 15923 1
56 . 1 1 62 62 GLU N N 15 0.912 0.025 . . . . . 15923 1
57 . 1 1 63 63 ASP N N 15 0.790 0.015 . . . . . 15923 1
58 . 1 1 64 64 GLY N N 15 0.866 0.013 . . . . . 15923 1
59 . 1 1 65 65 ASP N N 15 0.844 0.013 . . . . . 15923 1
60 . 1 1 66 66 GLY N N 15 0.816 0.017 . . . . . 15923 1
61 . 1 1 67 67 GLU N N 15 0.780 0.013 . . . . . 15923 1
62 . 1 1 68 68 CYS N N 15 0.808 0.035 . . . . . 15923 1
63 . 1 1 69 69 ASP N N 15 0.752 0.077 . . . . . 15923 1
64 . 1 1 70 70 PHE N N 15 0.756 0.053 . . . . . 15923 1
65 . 1 1 71 71 GLN N N 15 0.804 0.032 . . . . . 15923 1
66 . 1 1 72 72 GLU N N 15 0.778 0.052 . . . . . 15923 1
67 . 1 1 73 73 PHE N N 15 0.756 0.042 . . . . . 15923 1
68 . 1 1 74 74 MET N N 15 0.768 0.058 . . . . . 15923 1
69 . 1 1 75 75 ALA N N 15 0.721 0.093 . . . . . 15923 1
70 . 1 1 76 76 PHE N N 15 0.808 0.060 . . . . . 15923 1
71 . 1 1 77 77 VAL N N 15 0.752 0.063 . . . . . 15923 1
72 . 1 1 79 79 MET N N 15 0.795 0.074 . . . . . 15923 1
73 . 1 1 83 83 ALA N N 15 0.779 0.173 . . . . . 15923 1
74 . 1 1 84 84 CYS N N 15 0.785 0.193 . . . . . 15923 1
75 . 1 1 87 87 PHE N N 15 0.684 0.099 . . . . . 15923 1
76 . 1 1 88 88 PHE N N 15 0.666 0.085 . . . . . 15923 1
77 . 1 1 89 89 GLU N N 15 0.580 0.108 . . . . . 15923 1
78 . 1 1 90 90 HIS N N 15 0.657 0.091 . . . . . 15923 1
79 . 1 1 91 91 GLU N N 15 0.654 0.012 . . . . . 15923 1
stop_
save_
save_heteronuclear_T1_list_2
_Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation
_Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_2
_Heteronucl_T1_list.Entry_ID 15923
_Heteronucl_T1_list.ID 2
_Heteronucl_T1_list.Sample_condition_list_ID 1
_Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1
_Heteronucl_T1_list.Spectrometer_frequency_1H 800
_Heteronucl_T1_list.T1_coherence_type Nz
_Heteronucl_T1_list.T1_val_units s
_Heteronucl_T1_list.Details .
_Heteronucl_T1_list.Text_data_format .
_Heteronucl_T1_list.Text_data .
loop_
_Heteronucl_T1_experiment.Experiment_ID
_Heteronucl_T1_experiment.Experiment_name
_Heteronucl_T1_experiment.Sample_ID
_Heteronucl_T1_experiment.Sample_label
_Heteronucl_T1_experiment.Sample_state
_Heteronucl_T1_experiment.Entry_ID
_Heteronucl_T1_experiment.Heteronucl_T1_list_ID
1 IPAP . . . 15923 2
2 HNCOCA . . . 15923 2
stop_
loop_
_T1.ID
_T1.Assembly_atom_ID
_T1.Entity_assembly_ID
_T1.Entity_ID
_T1.Comp_index_ID
_T1.Seq_ID
_T1.Comp_ID
_T1.Atom_ID
_T1.Atom_type
_T1.Atom_isotope_number
_T1.Val
_T1.Val_err
_T1.Resonance_ID
_T1.Auth_entity_assembly_ID
_T1.Auth_seq_ID
_T1.Auth_comp_ID
_T1.Auth_atom_ID
_T1.Entry_ID
_T1.Heteronucl_T1_list_ID
1 . 1 1 2 2 GLU N N 15 1.086 0.029 . . . . . 15923 2
2 . 1 1 3 3 LEU N N 15 1.223 0.064 . . . . . 15923 2
3 . 1 1 4 4 GLU N N 15 1.157 0.032 . . . . . 15923 2
4 . 1 1 5 5 LYS N N 15 1.143 0.053 . . . . . 15923 2
5 . 1 1 6 6 ALA N N 15 1.241 0.030 . . . . . 15923 2
6 . 1 1 7 7 MET N N 15 1.327 0.040 . . . . . 15923 2
7 . 1 1 9 9 ALA N N 15 1.063 0.056 . . . . . 15923 2
8 . 1 1 10 10 LEU N N 15 1.159 0.030 . . . . . 15923 2
9 . 1 1 11 11 ILE N N 15 1.195 0.126 . . . . . 15923 2
10 . 1 1 12 12 ASP N N 15 0.900 0.149 . . . . . 15923 2
11 . 1 1 13 13 VAL N N 15 1.132 0.068 . . . . . 15923 2
12 . 1 1 14 14 PHE N N 15 1.144 0.111 . . . . . 15923 2
13 . 1 1 15 15 HIS N N 15 1.173 0.132 . . . . . 15923 2
14 . 1 1 16 16 GLN N N 15 1.160 0.068 . . . . . 15923 2
15 . 1 1 17 17 TYR N N 15 1.235 0.052 . . . . . 15923 2
16 . 1 1 18 18 SER N N 15 1.216 0.089 . . . . . 15923 2
17 . 1 1 19 19 GLY N N 15 1.021 0.028 . . . . . 15923 2
18 . 1 1 20 20 ARG N N 15 1.135 0.015 . . . . . 15923 2
19 . 1 1 21 21 GLU N N 15 1.272 0.025 . . . . . 15923 2
20 . 1 1 25 25 HIS N N 15 0.927 0.071 . . . . . 15923 2
21 . 1 1 26 26 LYS N N 15 1.158 0.033 . . . . . 15923 2
22 . 1 1 27 27 LEU N N 15 1.249 0.057 . . . . . 15923 2
23 . 1 1 28 28 LYS N N 15 1.123 0.047 . . . . . 15923 2
24 . 1 1 29 29 LYS N N 15 0.958 0.040 . . . . . 15923 2
25 . 1 1 30 30 SER N N 15 1.026 0.035 . . . . . 15923 2
26 . 1 1 31 31 GLU N N 15 1.125 0.015 . . . . . 15923 2
27 . 1 1 32 32 LEU N N 15 1.104 0.019 . . . . . 15923 2
28 . 1 1 33 33 LYS N N 15 1.145 0.015 . . . . . 15923 2
29 . 1 1 34 34 GLU N N 15 1.110 0.023 . . . . . 15923 2
30 . 1 1 35 35 LEU N N 15 1.130 0.023 . . . . . 15923 2
31 . 1 1 36 36 ILE N N 15 1.103 0.028 . . . . . 15923 2
32 . 1 1 37 37 ASN N N 15 1.110 0.020 . . . . . 15923 2
33 . 1 1 38 38 ASN N N 15 1.127 0.018 . . . . . 15923 2
34 . 1 1 39 39 GLU N N 15 1.171 0.033 . . . . . 15923 2
35 . 1 1 40 40 LEU N N 15 1.435 0.079 . . . . . 15923 2
36 . 1 1 41 41 SER N N 15 1.102 0.092 . . . . . 15923 2
37 . 1 1 42 42 HIS N N 15 0.959 0.211 . . . . . 15923 2
38 . 1 1 43 43 PHE N N 15 0.844 0.091 . . . . . 15923 2
39 . 1 1 44 44 LEU N N 15 1.053 0.096 . . . . . 15923 2
40 . 1 1 45 45 GLU N N 15 1.166 0.053 . . . . . 15923 2
41 . 1 1 46 46 GLU N N 15 1.175 0.046 . . . . . 15923 2
42 . 1 1 48 48 LYS N N 15 1.040 0.128 . . . . . 15923 2
43 . 1 1 49 49 GLU N N 15 1.126 0.020 . . . . . 15923 2
44 . 1 1 51 51 GLU N N 15 1.039 0.035 . . . . . 15923 2
45 . 1 1 52 52 VAL N N 15 1.221 0.030 . . . . . 15923 2
46 . 1 1 53 53 VAL N N 15 1.125 0.044 . . . . . 15923 2
47 . 1 1 54 54 ASP N N 15 1.177 0.028 . . . . . 15923 2
48 . 1 1 55 55 LYS N N 15 1.171 0.013 . . . . . 15923 2
49 . 1 1 56 56 VAL N N 15 1.154 0.027 . . . . . 15923 2
50 . 1 1 57 57 MET N N 15 1.156 0.011 . . . . . 15923 2
51 . 1 1 58 58 GLU N N 15 1.182 0.020 . . . . . 15923 2
52 . 1 1 59 59 THR N N 15 1.162 0.020 . . . . . 15923 2
53 . 1 1 60 60 LEU N N 15 1.084 0.022 . . . . . 15923 2
54 . 1 1 61 61 ASP N N 15 1.269 0.039 . . . . . 15923 2
55 . 1 1 62 62 GLU N N 15 1.392 0.032 . . . . . 15923 2
56 . 1 1 63 63 ASP N N 15 1.136 0.010 . . . . . 15923 2
57 . 1 1 64 64 GLY N N 15 1.226 0.009 . . . . . 15923 2
58 . 1 1 65 65 ASP N N 15 1.241 0.010 . . . . . 15923 2
59 . 1 1 66 66 GLY N N 15 1.201 0.013 . . . . . 15923 2
60 . 1 1 67 67 GLU N N 15 1.135 0.008 . . . . . 15923 2
61 . 1 1 68 68 CYS N N 15 1.234 0.032 . . . . . 15923 2
62 . 1 1 69 69 ASP N N 15 1.020 0.054 . . . . . 15923 2
63 . 1 1 70 70 PHE N N 15 1.059 0.039 . . . . . 15923 2
64 . 1 1 71 71 GLN N N 15 1.127 0.030 . . . . . 15923 2
65 . 1 1 72 72 GLU N N 15 1.131 0.045 . . . . . 15923 2
66 . 1 1 73 73 PHE N N 15 1.135 0.034 . . . . . 15923 2
67 . 1 1 74 74 MET N N 15 1.169 0.059 . . . . . 15923 2
68 . 1 1 75 75 ALA N N 15 1.200 0.088 . . . . . 15923 2
69 . 1 1 76 76 PHE N N 15 1.181 0.066 . . . . . 15923 2
70 . 1 1 77 77 VAL N N 15 1.098 0.048 . . . . . 15923 2
71 . 1 1 78 78 SER N N 15 1.270 0.182 . . . . . 15923 2
72 . 1 1 79 79 MET N N 15 1.167 0.077 . . . . . 15923 2
73 . 1 1 83 83 ALA N N 15 1.230 0.183 . . . . . 15923 2
74 . 1 1 86 86 GLU N N 15 1.144 0.177 . . . . . 15923 2
75 . 1 1 87 87 PHE N N 15 0.875 0.059 . . . . . 15923 2
76 . 1 1 88 88 PHE N N 15 0.887 0.063 . . . . . 15923 2
77 . 1 1 89 89 GLU N N 15 0.750 0.056 . . . . . 15923 2
78 . 1 1 90 90 HIS N N 15 0.701 0.034 . . . . . 15923 2
79 . 1 1 91 91 GLU N N 15 0.695 0.004 . . . . . 15923 2
stop_
save_
########################################
# Heteronuclear T2 relaxation values #
########################################
save_heteronuclear_T2_list_1
_Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation
_Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1
_Heteronucl_T2_list.Entry_ID 15923
_Heteronucl_T2_list.ID 1
_Heteronucl_T2_list.Sample_condition_list_ID 1
_Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1
_Heteronucl_T2_list.Temp_calibration_method .
_Heteronucl_T2_list.Temp_control_method .
_Heteronucl_T2_list.Spectrometer_frequency_1H 600.13
_Heteronucl_T2_list.T2_coherence_type Nx
_Heteronucl_T2_list.T2_val_units s
_Heteronucl_T2_list.Rex_units .
_Heteronucl_T2_list.Details .
_Heteronucl_T2_list.Text_data_format .
_Heteronucl_T2_list.Text_data .
loop_
_Heteronucl_T2_experiment.Experiment_ID
_Heteronucl_T2_experiment.Experiment_name
_Heteronucl_T2_experiment.Sample_ID
_Heteronucl_T2_experiment.Sample_label
_Heteronucl_T2_experiment.Sample_state
_Heteronucl_T2_experiment.Entry_ID
_Heteronucl_T2_experiment.Heteronucl_T2_list_ID
1 IPAP . . . 15923 1
2 HNCOCA . . . 15923 1
stop_
loop_
_T2.ID
_T2.Assembly_atom_ID
_T2.Entity_assembly_ID
_T2.Entity_ID
_T2.Comp_index_ID
_T2.Seq_ID
_T2.Comp_ID
_T2.Atom_ID
_T2.Atom_type
_T2.Atom_isotope_number
_T2.T2_val
_T2.T2_val_err
_T2.Rex_val
_T2.Rex_err
_T2.Resonance_ID
_T2.Auth_entity_assembly_ID
_T2.Auth_seq_ID
_T2.Auth_comp_ID
_T2.Auth_atom_ID
_T2.Entry_ID
_T2.Heteronucl_T2_list_ID
1 . 1 1 2 2 GLU N N 15 0.064 0.001 . . . . . . . 15923 1
2 . 1 1 3 3 LEU N N 15 0.064 0.002 . . . . . . . 15923 1
3 . 1 1 4 4 GLU N N 15 0.061 0.001 . . . . . . . 15923 1
4 . 1 1 5 5 LYS N N 15 0.064 0.002 . . . . . . . 15923 1
5 . 1 1 6 6 ALA N N 15 0.061 0.001 . . . . . . . 15923 1
6 . 1 1 7 7 MET N N 15 0.053 0.003 . . . . . . . 15923 1
7 . 1 1 8 8 VAL N N 15 0.062 0.001 . . . . . . . 15923 1
8 . 1 1 9 9 ALA N N 15 0.061 0.002 . . . . . . . 15923 1
9 . 1 1 10 10 LEU N N 15 0.062 0.001 . . . . . . . 15923 1
10 . 1 1 11 11 ILE N N 15 0.060 0.003 . . . . . . . 15923 1
11 . 1 1 12 12 ASP N N 15 0.053 0.004 . . . . . . . 15923 1
12 . 1 1 13 13 VAL N N 15 0.056 0.002 . . . . . . . 15923 1
13 . 1 1 14 14 PHE N N 15 0.055 0.002 . . . . . . . 15923 1
14 . 1 1 15 15 HIS N N 15 0.054 0.003 . . . . . . . 15923 1
15 . 1 1 16 16 GLN N N 15 0.070 0.002 . . . . . . . 15923 1
16 . 1 1 17 17 TYR N N 15 0.068 0.002 . . . . . . . 15923 1
17 . 1 1 18 18 SER N N 15 0.062 0.002 . . . . . . . 15923 1
18 . 1 1 19 19 GLY N N 15 0.069 0.001 . . . . . . . 15923 1
19 . 1 1 20 20 ARG N N 15 0.070 0.001 . . . . . . . 15923 1
20 . 1 1 21 21 GLU N N 15 0.067 0.001 . . . . . . . 15923 1
21 . 1 1 25 25 HIS N N 15 0.061 0.003 . . . . . . . 15923 1
22 . 1 1 26 26 LYS N N 15 0.065 0.001 . . . . . . . 15923 1
23 . 1 1 27 27 LEU N N 15 0.065 0.002 . . . . . . . 15923 1
24 . 1 1 28 28 LYS N N 15 0.073 0.002 . . . . . . . 15923 1
25 . 1 1 29 29 LYS N N 15 0.067 0.002 . . . . . . . 15923 1
26 . 1 1 30 30 SER N N 15 0.068 0.002 . . . . . . . 15923 1
27 . 1 1 31 31 GLU N N 15 0.076 0.001 . . . . . . . 15923 1
28 . 1 1 32 32 LEU N N 15 0.064 0.001 . . . . . . . 15923 1
29 . 1 1 33 33 LYS N N 15 0.064 0.001 . . . . . . . 15923 1
30 . 1 1 34 34 GLU N N 15 0.064 0.001 . . . . . . . 15923 1
31 . 1 1 35 35 LEU N N 15 0.067 0.001 . . . . . . . 15923 1
32 . 1 1 36 36 ILE N N 15 0.071 0.003 . . . . . . . 15923 1
33 . 1 1 37 37 ASN N N 15 0.060 0.001 . . . . . . . 15923 1
34 . 1 1 38 38 ASN N N 15 0.067 0.001 . . . . . . . 15923 1
35 . 1 1 39 39 GLU N N 15 0.069 0.002 . . . . . . . 15923 1
36 . 1 1 41 41 SER N N 15 0.066 0.003 . . . . . . . 15923 1
37 . 1 1 42 42 HIS N N 15 0.054 0.007 . . . . . . . 15923 1
38 . 1 1 44 44 LEU N N 15 0.051 0.002 . . . . . . . 15923 1
39 . 1 1 45 45 GLU N N 15 0.078 0.002 . . . . . . . 15923 1
40 . 1 1 46 46 GLU N N 15 0.069 0.002 . . . . . . . 15923 1
41 . 1 1 48 48 LYS N N 15 0.067 0.007 . . . . . . . 15923 1
42 . 1 1 49 49 GLU N N 15 0.087 0.001 . . . . . . . 15923 1
43 . 1 1 51 51 GLU N N 15 0.064 0.002 . . . . . . . 15923 1
44 . 1 1 52 52 VAL N N 15 0.068 0.001 . . . . . . . 15923 1
45 . 1 1 53 53 VAL N N 15 0.064 0.002 . . . . . . . 15923 1
46 . 1 1 54 54 ASP N N 15 0.063 0.001 . . . . . . . 15923 1
47 . 1 1 55 55 LYS N N 15 0.065 0.001 . . . . . . . 15923 1
48 . 1 1 56 56 VAL N N 15 0.067 0.001 . . . . . . . 15923 1
49 . 1 1 57 57 MET N N 15 0.062 0.001 . . . . . . . 15923 1
50 . 1 1 58 58 GLU N N 15 0.063 0.001 . . . . . . . 15923 1
51 . 1 1 59 59 THR N N 15 0.064 0.001 . . . . . . . 15923 1
52 . 1 1 60 60 LEU N N 15 0.062 0.001 . . . . . . . 15923 1
53 . 1 1 61 61 ASP N N 15 0.062 0.001 . . . . . . . 15923 1
54 . 1 1 62 62 GLU N N 15 0.087 0.002 . . . . . . . 15923 1
55 . 1 1 63 63 ASP N N 15 0.071 0.001 . . . . . . . 15923 1
56 . 1 1 64 64 GLY N N 15 0.078 0.001 . . . . . . . 15923 1
57 . 1 1 65 65 ASP N N 15 0.066 0.001 . . . . . . . 15923 1
58 . 1 1 66 66 GLY N N 15 0.068 0.001 . . . . . . . 15923 1
59 . 1 1 67 67 GLU N N 15 0.066 0.000 . . . . . . . 15923 1
60 . 1 1 68 68 CYS N N 15 0.071 0.001 . . . . . . . 15923 1
61 . 1 1 69 69 ASP N N 15 0.074 0.003 . . . . . . . 15923 1
62 . 1 1 70 70 PHE N N 15 0.066 0.002 . . . . . . . 15923 1
63 . 1 1 71 71 GLN N N 15 0.068 0.001 . . . . . . . 15923 1
64 . 1 1 72 72 GLU N N 15 0.070 0.002 . . . . . . . 15923 1
65 . 1 1 73 73 PHE N N 15 0.065 0.001 . . . . . . . 15923 1
66 . 1 1 74 74 MET N N 15 0.063 0.002 . . . . . . . 15923 1
67 . 1 1 75 75 ALA N N 15 0.072 0.003 . . . . . . . 15923 1
68 . 1 1 76 76 PHE N N 15 0.065 0.002 . . . . . . . 15923 1
69 . 1 1 77 77 VAL N N 15 0.061 0.002 . . . . . . . 15923 1
70 . 1 1 78 78 SER N N 15 0.063 0.006 . . . . . . . 15923 1
71 . 1 1 79 79 MET N N 15 0.062 0.002 . . . . . . . 15923 1
72 . 1 1 83 83 ALA N N 15 0.057 0.003 . . . . . . . 15923 1
73 . 1 1 84 84 CYS N N 15 0.046 0.003 . . . . . . . 15923 1
74 . 1 1 85 85 HIS N N 15 0.096 0.013 . . . . . . . 15923 1
75 . 1 1 87 87 PHE N N 15 0.059 0.002 . . . . . . . 15923 1
76 . 1 1 88 88 PHE N N 15 0.061 0.002 . . . . . . . 15923 1
77 . 1 1 89 89 GLU N N 15 0.095 0.004 . . . . . . . 15923 1
78 . 1 1 90 90 HIS N N 15 0.090 0.003 . . . . . . . 15923 1
79 . 1 1 91 91 GLU N N 15 0.230 0.003 . . . . . . . 15923 1
stop_
save_
save_heteronuclear_T2_list_2
_Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation
_Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_2
_Heteronucl_T2_list.Entry_ID 15923
_Heteronucl_T2_list.ID 2
_Heteronucl_T2_list.Sample_condition_list_ID 1
_Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1
_Heteronucl_T2_list.Temp_calibration_method .
_Heteronucl_T2_list.Temp_control_method .
_Heteronucl_T2_list.Spectrometer_frequency_1H 800
_Heteronucl_T2_list.T2_coherence_type Nx
_Heteronucl_T2_list.T2_val_units s
_Heteronucl_T2_list.Rex_units .
_Heteronucl_T2_list.Details .
_Heteronucl_T2_list.Text_data_format .
_Heteronucl_T2_list.Text_data .
loop_
_Heteronucl_T2_experiment.Experiment_ID
_Heteronucl_T2_experiment.Experiment_name
_Heteronucl_T2_experiment.Sample_ID
_Heteronucl_T2_experiment.Sample_label
_Heteronucl_T2_experiment.Sample_state
_Heteronucl_T2_experiment.Entry_ID
_Heteronucl_T2_experiment.Heteronucl_T2_list_ID
1 IPAP . . . 15923 2
2 HNCOCA . . . 15923 2
stop_
loop_
_T2.ID
_T2.Assembly_atom_ID
_T2.Entity_assembly_ID
_T2.Entity_ID
_T2.Comp_index_ID
_T2.Seq_ID
_T2.Comp_ID
_T2.Atom_ID
_T2.Atom_type
_T2.Atom_isotope_number
_T2.T2_val
_T2.T2_val_err
_T2.Rex_val
_T2.Rex_err
_T2.Resonance_ID
_T2.Auth_entity_assembly_ID
_T2.Auth_seq_ID
_T2.Auth_comp_ID
_T2.Auth_atom_ID
_T2.Entry_ID
_T2.Heteronucl_T2_list_ID
1 . 1 1 2 2 GLU N N 15 0.051 0.002 . . . . . . . 15923 2
2 . 1 1 3 3 LEU N N 15 0.051 0.003 . . . . . . . 15923 2
3 . 1 1 4 4 GLU N N 15 0.049 0.002 . . . . . . . 15923 2
4 . 1 1 5 5 LYS N N 15 0.049 0.002 . . . . . . . 15923 2
5 . 1 1 6 6 ALA N N 15 0.065 0.002 . . . . . . . 15923 2
6 . 1 1 7 7 MET N N 15 0.052 0.001 . . . . . . . 15923 2
7 . 1 1 8 8 VAL N N 15 0.051 0.002 . . . . . . . 15923 2
8 . 1 1 9 9 ALA N N 15 0.053 0.003 . . . . . . . 15923 2
9 . 1 1 10 10 LEU N N 15 0.053 0.002 . . . . . . . 15923 2
10 . 1 1 11 11 ILE N N 15 0.050 0.003 . . . . . . . 15923 2
11 . 1 1 12 12 ASP N N 15 0.038 0.003 . . . . . . . 15923 2
12 . 1 1 13 13 VAL N N 15 0.042 0.002 . . . . . . . 15923 2
13 . 1 1 14 14 PHE N N 15 0.046 0.002 . . . . . . . 15923 2
14 . 1 1 15 15 HIS N N 15 0.044 0.002 . . . . . . . 15923 2
15 . 1 1 16 16 GLN N N 15 0.042 0.001 . . . . . . . 15923 2
16 . 1 1 17 17 TYR N N 15 0.048 0.001 . . . . . . . 15923 2
17 . 1 1 18 18 SER N N 15 0.047 0.002 . . . . . . . 15923 2
18 . 1 1 19 19 GLY N N 15 0.059 0.002 . . . . . . . 15923 2
19 . 1 1 20 20 ARG N N 15 0.048 0.001 . . . . . . . 15923 2
20 . 1 1 21 21 GLU N N 15 0.050 0.001 . . . . . . . 15923 2
21 . 1 1 25 25 HIS N N 15 0.044 0.002 . . . . . . . 15923 2
22 . 1 1 26 26 LYS N N 15 0.050 0.001 . . . . . . . 15923 2
23 . 1 1 27 27 LEU N N 15 0.043 0.001 . . . . . . . 15923 2
24 . 1 1 28 28 LYS N N 15 0.064 0.003 . . . . . . . 15923 2
25 . 1 1 29 29 LYS N N 15 0.043 0.002 . . . . . . . 15923 2
26 . 1 1 30 30 SER N N 15 0.058 0.004 . . . . . . . 15923 2
27 . 1 1 31 31 GLU N N 15 0.067 0.002 . . . . . . . 15923 2
28 . 1 1 32 32 LEU N N 15 0.053 0.001 . . . . . . . 15923 2
29 . 1 1 33 33 LYS N N 15 0.050 0.001 . . . . . . . 15923 2
30 . 1 1 34 34 GLU N N 15 0.051 0.001 . . . . . . . 15923 2
31 . 1 1 35 35 LEU N N 15 0.062 0.002 . . . . . . . 15923 2
32 . 1 1 36 36 ILE N N 15 0.059 0.003 . . . . . . . 15923 2
33 . 1 1 37 37 ASN N N 15 0.047 0.001 . . . . . . . 15923 2
34 . 1 1 38 38 ASN N N 15 0.054 0.001 . . . . . . . 15923 2
35 . 1 1 39 39 GLU N N 15 0.051 0.002 . . . . . . . 15923 2
36 . 1 1 40 40 LEU N N 15 0.051 0.004 . . . . . . . 15923 2
37 . 1 1 41 41 SER N N 15 0.054 0.004 . . . . . . . 15923 2
38 . 1 1 42 42 HIS N N 15 0.041 0.007 . . . . . . . 15923 2
39 . 1 1 44 44 LEU N N 15 0.050 0.005 . . . . . . . 15923 2
40 . 1 1 45 45 GLU N N 15 0.053 0.003 . . . . . . . 15923 2
41 . 1 1 46 46 GLU N N 15 0.035 0.002 . . . . . . . 15923 2
42 . 1 1 48 48 LYS N N 15 0.045 0.007 . . . . . . . 15923 2
43 . 1 1 49 49 GLU N N 15 0.063 0.002 . . . . . . . 15923 2
44 . 1 1 51 51 GLU N N 15 0.048 0.002 . . . . . . . 15923 2
45 . 1 1 52 52 VAL N N 15 0.054 0.002 . . . . . . . 15923 2
46 . 1 1 53 53 VAL N N 15 0.050 0.003 . . . . . . . 15923 2
47 . 1 1 54 54 ASP N N 15 0.045 0.001 . . . . . . . 15923 2
48 . 1 1 55 55 LYS N N 15 0.053 0.001 . . . . . . . 15923 2
49 . 1 1 56 56 VAL N N 15 0.047 0.001 . . . . . . . 15923 2
50 . 1 1 57 57 MET N N 15 0.050 0.001 . . . . . . . 15923 2
51 . 1 1 58 58 GLU N N 15 0.052 0.001 . . . . . . . 15923 2
52 . 1 1 59 59 THR N N 15 0.045 0.001 . . . . . . . 15923 2
53 . 1 1 60 60 LEU N N 15 0.052 0.001 . . . . . . . 15923 2
54 . 1 1 61 61 ASP N N 15 0.052 0.002 . . . . . . . 15923 2
55 . 1 1 62 62 GLU N N 15 0.062 0.002 . . . . . . . 15923 2
56 . 1 1 63 63 ASP N N 15 0.060 0.001 . . . . . . . 15923 2
57 . 1 1 64 64 GLY N N 15 0.059 0.001 . . . . . . . 15923 2
58 . 1 1 66 66 GLY N N 15 0.050 0.001 . . . . . . . 15923 2
59 . 1 1 67 67 GLU N N 15 0.053 0.001 . . . . . . . 15923 2
60 . 1 1 68 68 CYS N N 15 0.069 0.003 . . . . . . . 15923 2
61 . 1 1 69 69 ASP N N 15 0.055 0.003 . . . . . . . 15923 2
62 . 1 1 70 70 PHE N N 15 0.053 0.002 . . . . . . . 15923 2
63 . 1 1 71 71 GLN N N 15 0.055 0.001 . . . . . . . 15923 2
64 . 1 1 72 72 GLU N N 15 0.058 0.002 . . . . . . . 15923 2
65 . 1 1 73 73 PHE N N 15 0.052 0.001 . . . . . . . 15923 2
66 . 1 1 74 74 MET N N 15 0.047 0.001 . . . . . . . 15923 2
67 . 1 1 75 75 ALA N N 15 0.043 0.002 . . . . . . . 15923 2
68 . 1 1 76 76 PHE N N 15 0.046 0.001 . . . . . . . 15923 2
69 . 1 1 77 77 VAL N N 15 0.053 0.002 . . . . . . . 15923 2
70 . 1 1 78 78 SER N N 15 0.042 0.003 . . . . . . . 15923 2
71 . 1 1 79 79 MET N N 15 0.078 0.006 . . . . . . . 15923 2
72 . 1 1 80 80 VAL N N 15 0.051 0.001 . . . . . . . 15923 2
73 . 1 1 83 83 ALA N N 15 0.052 0.007 . . . . . . . 15923 2
74 . 1 1 84 84 CYS N N 15 0.039 0.004 . . . . . . . 15923 2
75 . 1 1 87 87 PHE N N 15 0.046 0.003 . . . . . . . 15923 2
76 . 1 1 88 88 PHE N N 15 0.041 0.002 . . . . . . . 15923 2
77 . 1 1 89 89 GLU N N 15 0.071 0.003 . . . . . . . 15923 2
78 . 1 1 90 90 HIS N N 15 0.069 0.005 . . . . . . . 15923 2
79 . 1 1 91 91 GLU N N 15 0.190 0.003 . . . . . . . 15923 2
stop_
save_