data_5283
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 5283
_Entry.Title
;
Proton Chemical Shift Assignments for Vpr(34-51) Peptide
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2002-02-08
_Entry.Accession_date 2002-02-08
_Entry.Last_release_date 2015-08-05
_Entry.Original_release_date 2015-08-05
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.81
_Entry.Original_NMR_STAR_version 3.1.1.81
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.Entry_ID
1 Andrea Engler . . . 5283
2 Thomas Stangler . . . 5283
3 Dieter Willbold . . . 5283
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 3 5283
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 416 5283
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
2 . . 2008-07-17 2002-02-08 update BMRB 'Updating non-standard residue' 5283
1 . . 2002-12-27 2002-02-08 original author 'original release' 5283
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 5283
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code 22079438
_Citation.DOI .
_Citation.PubMed_ID 12084067
_Citation.Full_citation .
_Citation.Title
;
Structure of Human Immunodeficiency Virus Type 1 Vpr(34-51) Peptide in Micelle
containing Aqueous Solution
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Eur. J. Biochem.'
_Citation.Journal_name_full .
_Citation.Journal_volume 269
_Citation.Journal_issue 13
_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 3264
_Citation.Page_last 3269
_Citation.Year 2002
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Andrea Engler . . . 5283 1
2 Thomas Stangler . . . 5283 1
3 Dieter Willbold . . . 5283 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
HIV-1 5283 1
NMR 5283 1
Vpr 5283 1
dodecylphosphocholine 5283 1
micelles 5283 1
'solution structure' 5283 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_Vpr
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_Vpr
_Assembly.Entry_ID 5283
_Assembly.ID 1
_Assembly.Name 'HIV-1 Vpr (34-51)'
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'not present'
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Assembly_type.Type
_Assembly_type.Entry_ID
_Assembly_type.Assembly_ID
monomer 5283 1
stop_
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 Vpr(34-51) 1 $Vpr(34-51) . . . native . . . . . 5283 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
'HIV-1 Vpr (34-51)' system 5283 1
Vpr abbreviation 5283 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_Vpr(34-51)
_Entity.Sf_category entity
_Entity.Sf_framecode Vpr(34-51)
_Entity.Entry_ID 5283
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name Vpr(34-51)
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
XFPRIWLHNLGQHIYETYGX
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 20
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date 2008-03-24
_Entity.DB_query_revised_last_date 2008-01-16
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
. . PDB 1KZS . 'A Chain A, Structure Of HumanImmunodeficiency Virus Type 1 Vpr(34-51) Peptide InAqueous Tfe Solution' . . . . . 100.00 18 100 100 0.015 . . . . 5283 1
. . PDB 1KZT . 'A Chain A, Structure Of HumanImmunodeficiency Virus Type 1 Vpr(34-51) Peptide In DpcMicelle Containing Aqueous Solution' . . . . . 100.00 18 100 100 0.015 . . . . 5283 1
. . PDB 1KZV . 'A Chain A, Structure Of HumanImmunodeficiency Virus Type 1 Vpr(34-51) Peptide InChloroform Methanol' . . . . . 100.00 18 100 100 0.015 . . . . 5283 1
. . DBJ BAA93983.1 . 'Vpr protein [Human immunodeficiencyvirus 1]' . . . . . 18.75 96 100 100 0.015 . . . . 5283 1
. . DBJ BAA93984.1 . 'Vpr protein [Human immunodeficiencyvirus 1]' . . . . . 18.75 96 100 100 0.015 . . . . 5283 1
. . DBJ BAF34644.1 . 'vpr protein [HIV-1 vector pNL-DT5R]' . . . . . 18.75 96 100 100 0.015 . . . . 5283 1
. . GenBank AAC41100.1 . 'vpr protein [Human immunodeficiencyvirus type 1]' . . . . . 18.75 96 100 100 0.015 . . . . 5283 1
. . GenBank AAQ97545.1 . 'Vpr protein [Human immunodeficiencyvirus 1]' . . . . . 18.75 96 100 100 0.015 . . . . 5283 1
. . GenBank AAQ97554.1 . 'Vpr protein [Human immunodeficiencyvirus 1]' . . . . . 18.75 96 100 100 0.015 . . . . 5283 1
. . GenBank ABF00752.1 . 'vpr protein [Human immunodeficiencyvirus 1]' . . . . . 18.75 96 100 100 0.015 . . . . 5283 1
. . GenBank ABV28250.1 . 'vpr protein [Human immunodeficiencyvirus 1]' . . . . . 18.75 96 100 100 0.015 . . . . 5283 1
. . SWISS-PROT P12520 . 'VPR_HV1N5 Protein Vpr (Viral protein R) (RORF protein)' . . . . . 18.75 96 100 100 0.015 . . . . 5283 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
Vpr abbreviation 5283 1
Vpr(34-51) common 5283 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 33 ACE . 5283 1
2 34 PHE . 5283 1
3 35 PRO . 5283 1
4 36 ARG . 5283 1
5 37 ILE . 5283 1
6 38 TRP . 5283 1
7 39 LEU . 5283 1
8 40 HIS . 5283 1
9 41 ASN . 5283 1
10 42 LEU . 5283 1
11 43 GLY . 5283 1
12 44 GLN . 5283 1
13 45 HIS . 5283 1
14 46 ILE . 5283 1
15 47 TYR . 5283 1
16 48 GLU . 5283 1
17 49 THR . 5283 1
18 50 TYR . 5283 1
19 51 GLY . 5283 1
20 52 NH2 . 5283 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
. ACE 1 1 5283 1
. PHE 2 2 5283 1
. PRO 3 3 5283 1
. ARG 4 4 5283 1
. ILE 5 5 5283 1
. TRP 6 6 5283 1
. LEU 7 7 5283 1
. HIS 8 8 5283 1
. ASN 9 9 5283 1
. LEU 10 10 5283 1
. GLY 11 11 5283 1
. GLN 12 12 5283 1
. HIS 13 13 5283 1
. ILE 14 14 5283 1
. TYR 15 15 5283 1
. GLU 16 16 5283 1
. THR 17 17 5283 1
. TYR 18 18 5283 1
. GLY 19 19 5283 1
. NH2 20 20 5283 1
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 5283
_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.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.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $Vpr(34-51) . 11676 organism . 'Lentivirus Human immunodeficiency virus type 1' HIV-1 . . Viruses . Lentivirus 'Human immunodeficiency virus type 1' . . . . . . . . . . . . . 5283 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 5283
_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_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.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $Vpr(34-51) . 'chemical synthesis' . . . . . . . . . . . . . . . . 5283 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_ACE
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_ACE
_Chem_comp.Entry_ID 5283
_Chem_comp.ID ACE
_Chem_comp.Provenance .
_Chem_comp.Name 'ACETYL GROUP'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code ACE
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2011-06-04
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces ACU
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code ACE
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C2 H4 O'
_Chem_comp.Formula_weight 44.053
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site PDBE
_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 Jul 22 12:01:15 2011
;
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
CC=O SMILES CACTVS 3.341 5283 ACE
CC=O SMILES 'OpenEye OEToolkits' 1.5.0 5283 ACE
CC=O SMILES_CANONICAL CACTVS 3.341 5283 ACE
CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5283 ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 5283 ACE
InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 5283 ACE
O=CC SMILES ACDLabs 10.04 5283 ACE
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
acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 5283 ACE
ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5283 ACE
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
C . C . . C . . N 0 . . . . no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 5283 ACE
O . O . . O . . N 0 . . . . no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 5283 ACE
CH3 . CH3 . . C . . N 0 . . . . no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 5283 ACE
H . H . . H . . N 0 . . . . no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 5283 ACE
H1 . H1 . . H . . N 0 . . . . no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 5283 ACE
H2 . H2 . . H . . N 0 . . . . no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 5283 ACE
H3 . H3 . . H . . N 0 . . . . no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 5283 ACE
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . DOUB C O no N 1 . 5283 ACE
2 . SING C CH3 no N 2 . 5283 ACE
3 . SING C H no N 3 . 5283 ACE
4 . SING CH3 H1 no N 4 . 5283 ACE
5 . SING CH3 H2 no N 5 . 5283 ACE
6 . SING CH3 H3 no N 6 . 5283 ACE
stop_
save_
save_chem_comp_NH2
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_NH2
_Chem_comp.Entry_ID 5283
_Chem_comp.ID NH2
_Chem_comp.Provenance .
_Chem_comp.Name 'AMINO GROUP'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code NH2
_Chem_comp.Ambiguous_flag yes
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2008-10-14
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code NH2
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'H2 N'
_Chem_comp.Formula_weight 16.023
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 2FLY
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Fri Jul 22 12:03:29 2011
;
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
InChI=1/H3N/h1H3 InChI InChI 1.02b 5283 NH2
N SMILES ACDLabs 10.04 5283 NH2
QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 5283 NH2
[NH2] SMILES CACTVS 3.341 5283 NH2
[NH2] SMILES 'OpenEye OEToolkits' 1.5.0 5283 NH2
[NH2] SMILES_CANONICAL CACTVS 3.341 5283 NH2
[NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5283 NH2
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
ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 5283 NH2
l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5283 NH2
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
N . N . . N . . N 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 5283 NH2
HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 5283 NH2
HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 5283 NH2
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING N HN1 no N 1 . 5283 NH2
2 . SING N HN2 no N 2 . 5283 NH2
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_dpc
_Sample.Sf_category sample
_Sample.Sf_framecode sample_dpc
_Sample.Entry_ID 5283
_Sample.ID 1
_Sample.Type micelles
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 Vpr(34-51) . . . 1 $Vpr(34-51) . . 2.0 . . mM . . . . 5283 1
2 DPC-d38 . . . . . . . 100 . . mM . . . . 5283 1
3 D2O . . . . . . . 10 . . '% (v/v)' . . . . 5283 1
4 H2O . . . . . . . 90 . . '% (v/v)' . . . . 5283 1
stop_
save_
save_sample_tfe
_Sample.Sf_category sample
_Sample.Sf_framecode sample_tfe
_Sample.Entry_ID 5283
_Sample.ID 2
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 Vpr(34-51) . . . 1 $Vpr(34-51) . . 2 . . mM . . . . 5283 2
2 Trifluoroethanol-d2 . . . . . . . 50 . . '% (v/v)' . . . . 5283 2
3 H2O . . . . . . . 50 . . '% (v/v)' . . . . 5283 2
stop_
save_
save_sample_meohcf
_Sample.Sf_category sample
_Sample.Sf_framecode sample_meohcf
_Sample.Entry_ID 5283
_Sample.ID 3
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 Vpr(34-51) . . . 1 $Vpr(34-51) . . 2 . . mM . . . . 5283 3
2 Methanol-d2 . . . . . . . 50 . . '% (v/v)' . . . . 5283 3
3 Chloroform-d . . . . . . . 50 . . '% (v/v)' . . . . 5283 3
stop_
save_
#######################
# Sample conditions #
#######################
save_condition_dpc
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode condition_dpc
_Sample_condition_list.Entry_ID 5283
_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' 100 . mM 5283 1
pH 4.5 0.1 n/a 5283 1
temperature 298 1 K 5283 1
stop_
save_
save_condition_tfe_meohcf
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode condition_tfe_meohcf
_Sample_condition_list.Entry_ID 5283
_Sample_condition_list.ID 2
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH . . pH 5283 2
temperature 298 1 K 5283 2
stop_
save_
############################
# Computer software used #
############################
save_VNMR
_Software.Sf_category software
_Software.Sf_framecode VNMR
_Software.Entry_ID 5283
_Software.ID 1
_Software.Name VNMR
_Software.Version 5.3
_Software.Details .
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data collection' 5283 1
stop_
save_
save_NDee
_Software.Sf_category software
_Software.Sf_framecode NDee
_Software.Entry_ID 5283
_Software.ID 2
_Software.Name NDee
_Software.Version .
_Software.Details .
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 5283 2
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer
_NMR_spectrometer.Entry_ID 5283
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model UnityINOVA
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 5283
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 NMR_spectrometer Varian UnityINOVA . 600 . . . 5283 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 5283
_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 DQF-COSY . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5283 1
2 TOCSY . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5283 1
3 NOESY . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5283 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference
_Chem_shift_reference.Entry_ID 5283
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Indirect_shift_ratio_cit_ID
_Chem_shift_ref.Indirect_shift_ratio_cit_label
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Correction_val_cit_ID
_Chem_shift_ref.Correction_val_cit_label
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5283 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chemical_shift_dpc
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_dpc
_Assigned_chem_shift_list.Entry_ID 5283
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $condition_dpc
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
. . 1 $sample_dpc . 5283 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 2 2 PHE H H 1 8.547 0.02 . 1 . . . . . . . . 5283 1
2 . 1 1 2 2 PHE HA H 1 4.573 0.02 . 1 . . . . . . . . 5283 1
3 . 1 1 2 2 PHE HB2 H 1 3.027 0.02 . 2 . . . . . . . . 5283 1
4 . 1 1 2 2 PHE HB3 H 1 2.993 0.02 . 2 . . . . . . . . 5283 1
5 . 1 1 2 2 PHE HD1 H 1 7.199 0.02 . 1 . . . . . . . . 5283 1
6 . 1 1 2 2 PHE HE1 H 1 7.230 0.02 . 1 . . . . . . . . 5283 1
7 . 1 1 2 2 PHE HE2 H 1 7.230 0.02 . 1 . . . . . . . . 5283 1
8 . 1 1 2 2 PHE HD2 H 1 7.199 0.02 . 1 . . . . . . . . 5283 1
9 . 1 1 3 3 PRO HA H 1 3.793 0.02 . 1 . . . . . . . . 5283 1
10 . 1 1 3 3 PRO HB2 H 1 1.535 0.02 . 1 . . . . . . . . 5283 1
11 . 1 1 3 3 PRO HB3 H 1 1.535 0.02 . 1 . . . . . . . . 5283 1
12 . 1 1 3 3 PRO HG2 H 1 1.744 0.02 . 1 . . . . . . . . 5283 1
13 . 1 1 3 3 PRO HG3 H 1 1.744 0.02 . 1 . . . . . . . . 5283 1
14 . 1 1 3 3 PRO HD2 H 1 2.935 0.02 . 2 . . . . . . . . 5283 1
15 . 1 1 3 3 PRO HD3 H 1 3.634 0.02 . 2 . . . . . . . . 5283 1
16 . 1 1 4 4 ARG H H 1 8.413 0.02 . 1 . . . . . . . . 5283 1
17 . 1 1 4 4 ARG HA H 1 3.914 0.02 . 1 . . . . . . . . 5283 1
18 . 1 1 4 4 ARG HB2 H 1 1.910 0.02 . 1 . . . . . . . . 5283 1
19 . 1 1 4 4 ARG HB3 H 1 1.910 0.02 . 1 . . . . . . . . 5283 1
20 . 1 1 4 4 ARG HG2 H 1 1.618 0.02 . 2 . . . . . . . . 5283 1
21 . 1 1 4 4 ARG HG3 H 1 1.740 0.02 . 2 . . . . . . . . 5283 1
22 . 1 1 4 4 ARG HD2 H 1 3.264 0.02 . 1 . . . . . . . . 5283 1
23 . 1 1 4 4 ARG HD3 H 1 3.264 0.02 . 1 . . . . . . . . 5283 1
24 . 1 1 4 4 ARG HE H 1 7.770 0.02 . 1 . . . . . . . . 5283 1
25 . 1 1 5 5 ILE H H 1 8.109 0.02 . 1 . . . . . . . . 5283 1
26 . 1 1 5 5 ILE HA H 1 3.890 0.02 . 1 . . . . . . . . 5283 1
27 . 1 1 5 5 ILE HB H 1 1.944 0.02 . 1 . . . . . . . . 5283 1
28 . 1 1 5 5 ILE HG12 H 1 1.565 0.02 . 1 . . . . . . . . 5283 1
29 . 1 1 5 5 ILE HG13 H 1 1.565 0.02 . 1 . . . . . . . . 5283 1
30 . 1 1 5 5 ILE HD11 H 1 0.919 0.02 . 1 . . . . . . . . 5283 1
31 . 1 1 5 5 ILE HD12 H 1 0.919 0.02 . 1 . . . . . . . . 5283 1
32 . 1 1 5 5 ILE HD13 H 1 0.919 0.02 . 1 . . . . . . . . 5283 1
33 . 1 1 5 5 ILE HG21 H 1 0.851 0.02 . 1 . . . . . . . . 5283 1
34 . 1 1 5 5 ILE HG22 H 1 0.851 0.02 . 1 . . . . . . . . 5283 1
35 . 1 1 5 5 ILE HG23 H 1 0.851 0.02 . 1 . . . . . . . . 5283 1
36 . 1 1 6 6 TRP H H 1 8.083 0.02 . 1 . . . . . . . . 5283 1
37 . 1 1 6 6 TRP HA H 1 4.375 0.02 . 1 . . . . . . . . 5283 1
38 . 1 1 6 6 TRP HB2 H 1 3.307 0.02 . 1 . . . . . . . . 5283 1
39 . 1 1 6 6 TRP HB3 H 1 3.307 0.02 . 1 . . . . . . . . 5283 1
40 . 1 1 6 6 TRP HD1 H 1 7.318 0.02 . 1 . . . . . . . . 5283 1
41 . 1 1 6 6 TRP HE1 H 1 10.678 0.02 . 1 . . . . . . . . 5283 1
42 . 1 1 6 6 TRP HZ2 H 1 7.451 0.02 . 1 . . . . . . . . 5283 1
43 . 1 1 6 6 TRP HH2 H 1 7.033 0.02 . 1 . . . . . . . . 5283 1
44 . 1 1 6 6 TRP HZ3 H 1 6.863 0.02 . 1 . . . . . . . . 5283 1
45 . 1 1 6 6 TRP HE3 H 1 7.358 0.02 . 1 . . . . . . . . 5283 1
46 . 1 1 7 7 LEU H H 1 8.049 0.02 . 1 . . . . . . . . 5283 1
47 . 1 1 7 7 LEU HA H 1 3.924 0.02 . 1 . . . . . . . . 5283 1
48 . 1 1 7 7 LEU HB2 H 1 1.842 0.02 . 1 . . . . . . . . 5283 1
49 . 1 1 7 7 LEU HB3 H 1 1.842 0.02 . 1 . . . . . . . . 5283 1
50 . 1 1 7 7 LEU HG H 1 1.565 0.02 . 1 . . . . . . . . 5283 1
51 . 1 1 7 7 LEU HD11 H 1 0.915 0.02 . 1 . . . . . . . . 5283 1
52 . 1 1 7 7 LEU HD12 H 1 0.915 0.02 . 1 . . . . . . . . 5283 1
53 . 1 1 7 7 LEU HD13 H 1 0.915 0.02 . 1 . . . . . . . . 5283 1
54 . 1 1 7 7 LEU HD21 H 1 0.915 0.02 . 1 . . . . . . . . 5283 1
55 . 1 1 7 7 LEU HD22 H 1 0.915 0.02 . 1 . . . . . . . . 5283 1
56 . 1 1 7 7 LEU HD23 H 1 0.915 0.02 . 1 . . . . . . . . 5283 1
57 . 1 1 8 8 HIS H H 1 8.300 0.02 . 1 . . . . . . . . 5283 1
58 . 1 1 8 8 HIS HA H 1 4.142 0.02 . 1 . . . . . . . . 5283 1
59 . 1 1 8 8 HIS HB2 H 1 3.269 0.02 . 2 . . . . . . . . 5283 1
60 . 1 1 8 8 HIS HB3 H 1 3.346 0.02 . 2 . . . . . . . . 5283 1
61 . 1 1 8 8 HIS HD2 H 1 7.035 0.02 . 1 . . . . . . . . 5283 1
62 . 1 1 8 8 HIS HE1 H 1 8.052 0.02 . 1 . . . . . . . . 5283 1
63 . 1 1 9 9 ASN H H 1 8.536 0.02 . 1 . . . . . . . . 5283 1
64 . 1 1 9 9 ASN HA H 1 4.395 0.02 . 1 . . . . . . . . 5283 1
65 . 1 1 9 9 ASN HB2 H 1 2.735 0.02 . 2 . . . . . . . . 5283 1
66 . 1 1 9 9 ASN HB3 H 1 2.909 0.02 . 2 . . . . . . . . 5283 1
67 . 1 1 9 9 ASN HD21 H 1 6.873 0.02 . 2 . . . . . . . . 5283 1
68 . 1 1 9 9 ASN HD22 H 1 7.649 0.02 . 2 . . . . . . . . 5283 1
69 . 1 1 10 10 LEU H H 1 8.238 0.02 . 1 . . . . . . . . 5283 1
70 . 1 1 10 10 LEU HA H 1 4.072 0.02 . 1 . . . . . . . . 5283 1
71 . 1 1 10 10 LEU HB2 H 1 1.727 0.02 . 1 . . . . . . . . 5283 1
72 . 1 1 10 10 LEU HB3 H 1 1.727 0.02 . 1 . . . . . . . . 5283 1
73 . 1 1 10 10 LEU HG H 1 1.296 0.02 . 1 . . . . . . . . 5283 1
74 . 1 1 10 10 LEU HD11 H 1 0.805 0.02 . 1 . . . . . . . . 5283 1
75 . 1 1 10 10 LEU HD12 H 1 0.805 0.02 . 1 . . . . . . . . 5283 1
76 . 1 1 10 10 LEU HD13 H 1 0.805 0.02 . 1 . . . . . . . . 5283 1
77 . 1 1 10 10 LEU HD21 H 1 0.805 0.02 . 1 . . . . . . . . 5283 1
78 . 1 1 10 10 LEU HD22 H 1 0.805 0.02 . 1 . . . . . . . . 5283 1
79 . 1 1 10 10 LEU HD23 H 1 0.805 0.02 . 1 . . . . . . . . 5283 1
80 . 1 1 11 11 GLY H H 1 8.609 0.02 . 1 . . . . . . . . 5283 1
81 . 1 1 11 11 GLY HA2 H 1 3.653 0.02 . 1 . . . . . . . . 5283 1
82 . 1 1 11 11 GLY HA3 H 1 3.653 0.02 . 1 . . . . . . . . 5283 1
83 . 1 1 12 12 GLN H H 1 8.396 0.02 . 1 . . . . . . . . 5283 1
84 . 1 1 12 12 GLN HA H 1 3.967 0.02 . 1 . . . . . . . . 5283 1
85 . 1 1 12 12 GLN HB2 H 1 2.310 0.02 . 1 . . . . . . . . 5283 1
86 . 1 1 12 12 GLN HB3 H 1 2.310 0.02 . 1 . . . . . . . . 5283 1
87 . 1 1 12 12 GLN HG2 H 1 2.077 0.02 . 1 . . . . . . . . 5283 1
88 . 1 1 12 12 GLN HG3 H 1 2.077 0.02 . 1 . . . . . . . . 5283 1
89 . 1 1 12 12 GLN HE21 H 1 7.003 0.02 . 2 . . . . . . . . 5283 1
90 . 1 1 12 12 GLN HE22 H 1 7.698 0.02 . 2 . . . . . . . . 5283 1
91 . 1 1 13 13 HIS H H 1 8.074 0.02 . 1 . . . . . . . . 5283 1
92 . 1 1 13 13 HIS HA H 1 4.475 0.02 . 1 . . . . . . . . 5283 1
93 . 1 1 13 13 HIS HB2 H 1 3.259 0.02 . 2 . . . . . . . . 5283 1
94 . 1 1 13 13 HIS HB3 H 1 3.371 0.02 . 2 . . . . . . . . 5283 1
95 . 1 1 13 13 HIS HD2 H 1 6.772 0.02 . 1 . . . . . . . . 5283 1
96 . 1 1 13 13 HIS HE1 H 1 8.005 0.02 . 1 . . . . . . . . 5283 1
97 . 1 1 14 14 ILE H H 1 8.592 0.02 . 1 . . . . . . . . 5283 1
98 . 1 1 14 14 ILE HA H 1 3.647 0.02 . 1 . . . . . . . . 5283 1
99 . 1 1 14 14 ILE HB H 1 2.079 0.02 . 1 . . . . . . . . 5283 1
100 . 1 1 14 14 ILE HG12 H 1 1.298 0.02 . 2 . . . . . . . . 5283 1
101 . 1 1 14 14 ILE HG13 H 1 1.220 0.02 . 2 . . . . . . . . 5283 1
102 . 1 1 14 14 ILE HD11 H 1 0.861 0.02 . 1 . . . . . . . . 5283 1
103 . 1 1 14 14 ILE HD12 H 1 0.861 0.02 . 1 . . . . . . . . 5283 1
104 . 1 1 14 14 ILE HD13 H 1 0.861 0.02 . 1 . . . . . . . . 5283 1
105 . 1 1 14 14 ILE HG21 H 1 0.968 0.02 . 1 . . . . . . . . 5283 1
106 . 1 1 14 14 ILE HG22 H 1 0.968 0.02 . 1 . . . . . . . . 5283 1
107 . 1 1 14 14 ILE HG23 H 1 0.968 0.02 . 1 . . . . . . . . 5283 1
108 . 1 1 15 15 TYR H H 1 8.594 0.02 . 1 . . . . . . . . 5283 1
109 . 1 1 15 15 TYR HA H 1 4.021 0.02 . 1 . . . . . . . . 5283 1
110 . 1 1 15 15 TYR HB2 H 1 3.045 0.02 . 2 . . . . . . . . 5283 1
111 . 1 1 15 15 TYR HB3 H 1 3.162 0.02 . 2 . . . . . . . . 5283 1
112 . 1 1 15 15 TYR HD1 H 1 7.004 0.02 . 1 . . . . . . . . 5283 1
113 . 1 1 15 15 TYR HE1 H 1 6.825 0.02 . 1 . . . . . . . . 5283 1
114 . 1 1 15 15 TYR HE2 H 1 6.825 0.02 . 1 . . . . . . . . 5283 1
115 . 1 1 15 15 TYR HD2 H 1 7.004 0.02 . 1 . . . . . . . . 5283 1
116 . 1 1 16 16 GLU H H 1 8.516 0.02 . 1 . . . . . . . . 5283 1
117 . 1 1 16 16 GLU HA H 1 3.858 0.02 . 1 . . . . . . . . 5283 1
118 . 1 1 16 16 GLU HB2 H 1 1.995 0.02 . 2 . . . . . . . . 5283 1
119 . 1 1 16 16 GLU HB3 H 1 2.116 0.02 . 2 . . . . . . . . 5283 1
120 . 1 1 16 16 GLU HG2 H 1 2.329 0.02 . 2 . . . . . . . . 5283 1
121 . 1 1 16 16 GLU HG3 H 1 2.504 0.02 . 2 . . . . . . . . 5283 1
122 . 1 1 17 17 THR H H 1 7.789 0.02 . 1 . . . . . . . . 5283 1
123 . 1 1 17 17 THR HA H 1 3.805 0.02 . 1 . . . . . . . . 5283 1
124 . 1 1 17 17 THR HB H 1 3.698 0.02 . 1 . . . . . . . . 5283 1
125 . 1 1 17 17 THR HG21 H 1 0.626 0.02 . 1 . . . . . . . . 5283 1
126 . 1 1 17 17 THR HG22 H 1 0.626 0.02 . 1 . . . . . . . . 5283 1
127 . 1 1 17 17 THR HG23 H 1 0.626 0.02 . 1 . . . . . . . . 5283 1
128 . 1 1 18 18 TYR H H 1 8.041 0.02 . 1 . . . . . . . . 5283 1
129 . 1 1 18 18 TYR HA H 1 3.669 0.02 . 1 . . . . . . . . 5283 1
130 . 1 1 18 18 TYR HB2 H 1 2.679 0.02 . 2 . . . . . . . . 5283 1
131 . 1 1 18 18 TYR HB3 H 1 3.121 0.02 . 2 . . . . . . . . 5283 1
132 . 1 1 18 18 TYR HD1 H 1 7.088 0.02 . 1 . . . . . . . . 5283 1
133 . 1 1 18 18 TYR HE1 H 1 6.709 0.02 . 1 . . . . . . . . 5283 1
134 . 1 1 18 18 TYR HE2 H 1 6.709 0.02 . 1 . . . . . . . . 5283 1
135 . 1 1 18 18 TYR HD2 H 1 7.088 0.02 . 1 . . . . . . . . 5283 1
136 . 1 1 19 19 GLY H H 1 7.725 0.02 . 1 . . . . . . . . 5283 1
137 . 1 1 19 19 GLY HA2 H 1 3.523 0.02 . 2 . . . . . . . . 5283 1
138 . 1 1 19 19 GLY HA3 H 1 3.795 0.02 . 2 . . . . . . . . 5283 1
stop_
save_
save_chemical_shift_tfe
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_tfe
_Assigned_chem_shift_list.Entry_ID 5283
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Sample_condition_list_ID 2
_Assigned_chem_shift_list.Sample_condition_list_label $condition_tfe_meohcf
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
. . 2 $sample_tfe . 5283 2
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 2 2 PHE H H 1 7.840 0.02 . 1 . . . . . . . . 5283 2
2 . 1 1 2 2 PHE HA H 1 4.540 0.02 . 1 . . . . . . . . 5283 2
3 . 1 1 2 2 PHE HB2 H 1 3.030 0.02 . 1 . . . . . . . . 5283 2
4 . 1 1 2 2 PHE HB3 H 1 3.030 0.02 . 1 . . . . . . . . 5283 2
5 . 1 1 2 2 PHE HD1 H 1 7.170 0.02 . 1 . . . . . . . . 5283 2
6 . 1 1 2 2 PHE HD2 H 1 7.170 0.02 . 1 . . . . . . . . 5283 2
7 . 1 1 3 3 PRO HA H 1 3.750 0.02 . 1 . . . . . . . . 5283 2
8 . 1 1 3 3 PRO HB2 H 1 2.370 0.02 . 2 . . . . . . . . 5283 2
9 . 1 1 3 3 PRO HB3 H 1 2.070 0.02 . 2 . . . . . . . . 5283 2
10 . 1 1 3 3 PRO HG2 H 1 1.920 0.02 . 2 . . . . . . . . 5283 2
11 . 1 1 3 3 PRO HG3 H 1 1.810 0.02 . 2 . . . . . . . . 5283 2
12 . 1 1 3 3 PRO HD2 H 1 3.430 0.02 . 1 . . . . . . . . 5283 2
13 . 1 1 3 3 PRO HD3 H 1 3.430 0.02 . 1 . . . . . . . . 5283 2
14 . 1 1 4 4 ARG H H 1 7.550 0.02 . 1 . . . . . . . . 5283 2
15 . 1 1 4 4 ARG HA H 1 4.100 0.02 . 1 . . . . . . . . 5283 2
16 . 1 1 4 4 ARG HB2 H 1 1.940 0.02 . 1 . . . . . . . . 5283 2
17 . 1 1 4 4 ARG HB3 H 1 1.940 0.02 . 1 . . . . . . . . 5283 2
18 . 1 1 4 4 ARG HG2 H 1 1.800 0.02 . 2 . . . . . . . . 5283 2
19 . 1 1 4 4 ARG HG3 H 1 1.700 0.02 . 2 . . . . . . . . 5283 2
20 . 1 1 4 4 ARG HD2 H 1 3.250 0.02 . 1 . . . . . . . . 5283 2
21 . 1 1 4 4 ARG HD3 H 1 3.250 0.02 . 1 . . . . . . . . 5283 2
22 . 1 1 4 4 ARG HE H 1 7.170 0.02 . 1 . . . . . . . . 5283 2
23 . 1 1 5 5 ILE H H 1 7.640 0.02 . 1 . . . . . . . . 5283 2
24 . 1 1 5 5 ILE HA H 1 3.810 0.02 . 1 . . . . . . . . 5283 2
25 . 1 1 5 5 ILE HB H 1 0.970 0.02 . 1 . . . . . . . . 5283 2
26 . 1 1 5 5 ILE HG12 H 1 1.620 0.02 . 2 . . . . . . . . 5283 2
27 . 1 1 5 5 ILE HG13 H 1 1.980 0.02 . 2 . . . . . . . . 5283 2
28 . 1 1 5 5 ILE HD11 H 1 1.180 0.02 . 1 . . . . . . . . 5283 2
29 . 1 1 5 5 ILE HD12 H 1 1.180 0.02 . 1 . . . . . . . . 5283 2
30 . 1 1 5 5 ILE HD13 H 1 1.180 0.02 . 1 . . . . . . . . 5283 2
31 . 1 1 5 5 ILE HG21 H 1 0.890 0.02 . 1 . . . . . . . . 5283 2
32 . 1 1 5 5 ILE HG22 H 1 0.890 0.02 . 1 . . . . . . . . 5283 2
33 . 1 1 5 5 ILE HG23 H 1 0.890 0.02 . 1 . . . . . . . . 5283 2
34 . 1 1 6 6 TRP H H 1 8.200 0.02 . 1 . . . . . . . . 5283 2
35 . 1 1 6 6 TRP HA H 1 4.340 0.02 . 1 . . . . . . . . 5283 2
36 . 1 1 6 6 TRP HB2 H 1 3.320 0.02 . 2 . . . . . . . . 5283 2
37 . 1 1 6 6 TRP HB3 H 1 3.110 0.02 . 2 . . . . . . . . 5283 2
38 . 1 1 6 6 TRP HD1 H 1 7.110 0.02 . 1 . . . . . . . . 5283 2
39 . 1 1 6 6 TRP HE1 H 1 9.590 0.02 . 1 . . . . . . . . 5283 2
40 . 1 1 6 6 TRP HZ2 H 1 7.420 0.02 . 1 . . . . . . . . 5283 2
41 . 1 1 6 6 TRP HH2 H 1 7.200 0.02 . 1 . . . . . . . . 5283 2
42 . 1 1 6 6 TRP HZ3 H 1 7.110 0.02 . 1 . . . . . . . . 5283 2
43 . 1 1 6 6 TRP HE3 H 1 7.530 0.02 . 1 . . . . . . . . 5283 2
44 . 1 1 7 7 LEU H H 1 8.440 0.02 . 1 . . . . . . . . 5283 2
45 . 1 1 7 7 LEU HA H 1 4.080 0.02 . 1 . . . . . . . . 5283 2
46 . 1 1 7 7 LEU HB2 H 1 1.930 0.02 . 1 . . . . . . . . 5283 2
47 . 1 1 7 7 LEU HB3 H 1 1.930 0.02 . 1 . . . . . . . . 5283 2
48 . 1 1 7 7 LEU HG H 1 1.630 0.02 . 1 . . . . . . . . 5283 2
49 . 1 1 7 7 LEU HD11 H 1 0.980 0.02 . 1 . . . . . . . . 5283 2
50 . 1 1 7 7 LEU HD12 H 1 0.980 0.02 . 1 . . . . . . . . 5283 2
51 . 1 1 7 7 LEU HD13 H 1 0.980 0.02 . 1 . . . . . . . . 5283 2
52 . 1 1 7 7 LEU HD21 H 1 0.980 0.02 . 1 . . . . . . . . 5283 2
53 . 1 1 7 7 LEU HD22 H 1 0.980 0.02 . 1 . . . . . . . . 5283 2
54 . 1 1 7 7 LEU HD23 H 1 0.980 0.02 . 1 . . . . . . . . 5283 2
55 . 1 1 8 8 HIS H H 1 8.170 0.02 . 1 . . . . . . . . 5283 2
56 . 1 1 8 8 HIS HA H 1 4.310 0.02 . 1 . . . . . . . . 5283 2
57 . 1 1 8 8 HIS HB2 H 1 3.440 0.02 . 1 . . . . . . . . 5283 2
58 . 1 1 8 8 HIS HB3 H 1 3.440 0.02 . 1 . . . . . . . . 5283 2
59 . 1 1 8 8 HIS HD2 H 1 7.340 0.02 . 1 . . . . . . . . 5283 2
60 . 1 1 8 8 HIS HE1 H 1 8.540 0.02 . 1 . . . . . . . . 5283 2
61 . 1 1 9 9 ASN H H 1 8.380 0.02 . 1 . . . . . . . . 5283 2
62 . 1 1 9 9 ASN HA H 1 4.480 0.02 . 1 . . . . . . . . 5283 2
63 . 1 1 9 9 ASN HB2 H 1 2.910 0.02 . 2 . . . . . . . . 5283 2
64 . 1 1 9 9 ASN HB3 H 1 2.800 0.02 . 2 . . . . . . . . 5283 2
65 . 1 1 9 9 ASN HD21 H 1 7.290 0.02 . 2 . . . . . . . . 5283 2
66 . 1 1 9 9 ASN HD22 H 1 6.650 0.02 . 2 . . . . . . . . 5283 2
67 . 1 1 10 10 LEU H H 1 8.310 0.02 . 1 . . . . . . . . 5283 2
68 . 1 1 10 10 LEU HA H 1 4.050 0.02 . 1 . . . . . . . . 5283 2
69 . 1 1 10 10 LEU HB2 H 1 1.710 0.02 . 1 . . . . . . . . 5283 2
70 . 1 1 10 10 LEU HB3 H 1 1.710 0.02 . 1 . . . . . . . . 5283 2
71 . 1 1 10 10 LEU HG H 1 1.320 0.02 . 1 . . . . . . . . 5283 2
72 . 1 1 10 10 LEU HD11 H 1 0.830 0.02 . 2 . . . . . . . . 5283 2
73 . 1 1 10 10 LEU HD12 H 1 0.830 0.02 . 2 . . . . . . . . 5283 2
74 . 1 1 10 10 LEU HD13 H 1 0.830 0.02 . 2 . . . . . . . . 5283 2
75 . 1 1 10 10 LEU HD21 H 1 1.520 0.02 . 2 . . . . . . . . 5283 2
76 . 1 1 10 10 LEU HD22 H 1 1.520 0.02 . 2 . . . . . . . . 5283 2
77 . 1 1 10 10 LEU HD23 H 1 1.520 0.02 . 2 . . . . . . . . 5283 2
78 . 1 1 11 11 GLY H H 1 8.420 0.02 . 1 . . . . . . . . 5283 2
79 . 1 1 11 11 GLY HA2 H 1 3.850 0.02 . 2 . . . . . . . . 5283 2
80 . 1 1 11 11 GLY HA3 H 1 3.740 0.02 . 2 . . . . . . . . 5283 2
81 . 1 1 12 12 GLN H H 1 8.040 0.02 . 1 . . . . . . . . 5283 2
82 . 1 1 12 12 GLN HA H 1 4.090 0.02 . 1 . . . . . . . . 5283 2
83 . 1 1 12 12 GLN HB2 H 1 2.070 0.02 . 1 . . . . . . . . 5283 2
84 . 1 1 12 12 GLN HB3 H 1 2.070 0.02 . 1 . . . . . . . . 5283 2
85 . 1 1 12 12 GLN HG2 H 1 2.340 0.02 . 2 . . . . . . . . 5283 2
86 . 1 1 12 12 GLN HG3 H 1 2.280 0.02 . 2 . . . . . . . . 5283 2
87 . 1 1 12 12 GLN HE21 H 1 7.260 0.02 . 2 . . . . . . . . 5283 2
88 . 1 1 12 12 GLN HE22 H 1 6.670 0.02 . 2 . . . . . . . . 5283 2
89 . 1 1 13 13 HIS H H 1 8.070 0.02 . 1 . . . . . . . . 5283 2
90 . 1 1 13 13 HIS HA H 1 4.420 0.02 . 1 . . . . . . . . 5283 2
91 . 1 1 13 13 HIS HB2 H 1 3.440 0.02 . 2 . . . . . . . . 5283 2
92 . 1 1 13 13 HIS HB3 H 1 3.350 0.02 . 2 . . . . . . . . 5283 2
93 . 1 1 13 13 HIS HD2 H 1 7.180 0.02 . 1 . . . . . . . . 5283 2
94 . 1 1 13 13 HIS HE1 H 1 8.600 0.02 . 1 . . . . . . . . 5283 2
95 . 1 1 14 14 ILE H H 1 8.580 0.02 . 1 . . . . . . . . 5283 2
96 . 1 1 14 14 ILE HA H 1 3.750 0.02 . 1 . . . . . . . . 5283 2
97 . 1 1 14 14 ILE HB H 1 0.950 0.02 . 1 . . . . . . . . 5283 2
98 . 1 1 14 14 ILE HG12 H 1 2.030 0.02 . 1 . . . . . . . . 5283 2
99 . 1 1 14 14 ILE HG13 H 1 2.030 0.02 . 1 . . . . . . . . 5283 2
100 . 1 1 14 14 ILE HD11 H 1 0.880 0.02 . 1 . . . . . . . . 5283 2
101 . 1 1 14 14 ILE HD12 H 1 0.880 0.02 . 1 . . . . . . . . 5283 2
102 . 1 1 14 14 ILE HD13 H 1 0.880 0.02 . 1 . . . . . . . . 5283 2
103 . 1 1 14 14 ILE HG21 H 1 1.190 0.02 . 1 . . . . . . . . 5283 2
104 . 1 1 14 14 ILE HG22 H 1 1.190 0.02 . 1 . . . . . . . . 5283 2
105 . 1 1 14 14 ILE HG23 H 1 1.190 0.02 . 1 . . . . . . . . 5283 2
106 . 1 1 15 15 TYR H H 1 8.410 0.02 . 1 . . . . . . . . 5283 2
107 . 1 1 15 15 TYR HA H 1 4.220 0.02 . 1 . . . . . . . . 5283 2
108 . 1 1 15 15 TYR HB2 H 1 3.130 0.02 . 1 . . . . . . . . 5283 2
109 . 1 1 15 15 TYR HB3 H 1 3.130 0.02 . 1 . . . . . . . . 5283 2
110 . 1 1 15 15 TYR HD1 H 1 7.100 0.02 . 1 . . . . . . . . 5283 2
111 . 1 1 15 15 TYR HE1 H 1 6.840 0.02 . 1 . . . . . . . . 5283 2
112 . 1 1 15 15 TYR HE2 H 1 6.840 0.02 . 1 . . . . . . . . 5283 2
113 . 1 1 15 15 TYR HD2 H 1 7.100 0.02 . 1 . . . . . . . . 5283 2
114 . 1 1 16 16 GLU H H 1 8.280 0.02 . 1 . . . . . . . . 5283 2
115 . 1 1 16 16 GLU HA H 1 4.030 0.02 . 1 . . . . . . . . 5283 2
116 . 1 1 16 16 GLU HB2 H 1 2.170 0.02 . 1 . . . . . . . . 5283 2
117 . 1 1 16 16 GLU HB3 H 1 2.170 0.02 . 1 . . . . . . . . 5283 2
118 . 1 1 16 16 GLU HG2 H 1 2.560 0.02 . 2 . . . . . . . . 5283 2
119 . 1 1 16 16 GLU HG3 H 1 2.690 0.02 . 2 . . . . . . . . 5283 2
120 . 1 1 17 17 THR H H 1 7.750 0.02 . 1 . . . . . . . . 5283 2
121 . 1 1 17 17 THR HA H 1 4.020 0.02 . 1 . . . . . . . . 5283 2
122 . 1 1 17 17 THR HB H 1 3.990 0.02 . 1 . . . . . . . . 5283 2
123 . 1 1 17 17 THR HG21 H 1 0.820 0.02 . 1 . . . . . . . . 5283 2
124 . 1 1 17 17 THR HG22 H 1 0.820 0.02 . 1 . . . . . . . . 5283 2
125 . 1 1 17 17 THR HG23 H 1 0.820 0.02 . 1 . . . . . . . . 5283 2
126 . 1 1 18 18 TYR H H 1 8.040 0.02 . 1 . . . . . . . . 5283 2
127 . 1 1 18 18 TYR HA H 1 4.590 0.02 . 1 . . . . . . . . 5283 2
128 . 1 1 18 18 TYR HB2 H 1 3.200 0.02 . 2 . . . . . . . . 5283 2
129 . 1 1 18 18 TYR HB3 H 1 2.840 0.02 . 2 . . . . . . . . 5283 2
130 . 1 1 18 18 TYR HD1 H 1 7.210 0.02 . 1 . . . . . . . . 5283 2
131 . 1 1 18 18 TYR HE1 H 1 6.810 0.02 . 1 . . . . . . . . 5283 2
132 . 1 1 18 18 TYR HE2 H 1 6.810 0.02 . 1 . . . . . . . . 5283 2
133 . 1 1 18 18 TYR HD2 H 1 7.210 0.02 . 1 . . . . . . . . 5283 2
134 . 1 1 19 19 GLY H H 1 7.970 0.02 . 1 . . . . . . . . 5283 2
135 . 1 1 19 19 GLY HA2 H 1 3.780 0.02 . 1 . . . . . . . . 5283 2
136 . 1 1 19 19 GLY HA3 H 1 3.780 0.02 . 1 . . . . . . . . 5283 2
137 . 1 1 20 20 NH2 HN1 H 1 7.09 0.02 . 2 . . . . . . . . 5283 2
138 . 1 1 20 20 NH2 HN2 H 1 6.56 0.02 . 2 . . . . . . . . 5283 2
stop_
save_
save_chemical_shift_meohcf
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_meohcf
_Assigned_chem_shift_list.Entry_ID 5283
_Assigned_chem_shift_list.ID 3
_Assigned_chem_shift_list.Sample_condition_list_ID 2
_Assigned_chem_shift_list.Sample_condition_list_label $condition_tfe_meohcf
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
. . 3 $sample_meohcf . 5283 3
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 2 2 PHE H H 1 8.090 0.02 . 1 . . . . . . . . 5283 3
2 . 1 1 2 2 PHE HA H 1 4.530 0.02 . 1 . . . . . . . . 5283 3
3 . 1 1 2 2 PHE HB2 H 1 3.040 0.02 . 2 . . . . . . . . 5283 3
4 . 1 1 2 2 PHE HB3 H 1 2.920 0.02 . 2 . . . . . . . . 5283 3
5 . 1 1 2 2 PHE HD1 H 1 7.240 0.02 . 1 . . . . . . . . 5283 3
6 . 1 1 2 2 PHE HE1 H 1 7.300 0.02 . 1 . . . . . . . . 5283 3
7 . 1 1 2 2 PHE HE2 H 1 7.300 0.02 . 1 . . . . . . . . 5283 3
8 . 1 1 2 2 PHE HD2 H 1 7.240 0.02 . 1 . . . . . . . . 5283 3
9 . 1 1 3 3 PRO HA H 1 4.270 0.02 . 1 . . . . . . . . 5283 3
10 . 1 1 3 3 PRO HB2 H 1 2.380 0.02 . 2 . . . . . . . . 5283 3
11 . 1 1 3 3 PRO HB3 H 1 1.910 0.02 . 2 . . . . . . . . 5283 3
12 . 1 1 3 3 PRO HG2 H 1 2.110 0.02 . 1 . . . . . . . . 5283 3
13 . 1 1 3 3 PRO HG3 H 1 2.110 0.02 . 1 . . . . . . . . 5283 3
14 . 1 1 3 3 PRO HD2 H 1 3.370 0.02 . 2 . . . . . . . . 5283 3
15 . 1 1 3 3 PRO HD3 H 1 3.240 0.02 . 2 . . . . . . . . 5283 3
16 . 1 1 4 4 ARG H H 1 8.030 0.02 . 1 . . . . . . . . 5283 3
17 . 1 1 4 4 ARG HA H 1 4.050 0.02 . 1 . . . . . . . . 5283 3
18 . 1 1 4 4 ARG HB2 H 1 1.950 0.02 . 1 . . . . . . . . 5283 3
19 . 1 1 4 4 ARG HB3 H 1 1.950 0.02 . 1 . . . . . . . . 5283 3
20 . 1 1 4 4 ARG HG2 H 1 1.780 0.02 . 2 . . . . . . . . 5283 3
21 . 1 1 4 4 ARG HG3 H 1 1.670 0.02 . 2 . . . . . . . . 5283 3
22 . 1 1 4 4 ARG HD2 H 1 3.220 0.02 . 1 . . . . . . . . 5283 3
23 . 1 1 4 4 ARG HD3 H 1 3.220 0.02 . 1 . . . . . . . . 5283 3
24 . 1 1 4 4 ARG HE H 1 7.810 0.02 . 1 . . . . . . . . 5283 3
25 . 1 1 5 5 ILE H H 1 7.750 0.02 . 1 . . . . . . . . 5283 3
26 . 1 1 5 5 ILE HA H 1 3.680 0.02 . 1 . . . . . . . . 5283 3
27 . 1 1 5 5 ILE HB H 1 2.010 0.02 . 1 . . . . . . . . 5283 3
28 . 1 1 5 5 ILE HG12 H 1 1.960 0.02 . 1 . . . . . . . . 5283 3
29 . 1 1 5 5 ILE HG13 H 1 1.960 0.02 . 1 . . . . . . . . 5283 3
30 . 1 1 5 5 ILE HD11 H 1 1.680 0.02 . 1 . . . . . . . . 5283 3
31 . 1 1 5 5 ILE HD12 H 1 1.680 0.02 . 1 . . . . . . . . 5283 3
32 . 1 1 5 5 ILE HD13 H 1 1.680 0.02 . 1 . . . . . . . . 5283 3
33 . 1 1 5 5 ILE HG21 H 1 0.940 0.02 . 1 . . . . . . . . 5283 3
34 . 1 1 5 5 ILE HG22 H 1 0.940 0.02 . 1 . . . . . . . . 5283 3
35 . 1 1 5 5 ILE HG23 H 1 0.940 0.02 . 1 . . . . . . . . 5283 3
36 . 1 1 6 6 TRP H H 1 8.170 0.02 . 1 . . . . . . . . 5283 3
37 . 1 1 6 6 TRP HA H 1 4.320 0.02 . 1 . . . . . . . . 5283 3
38 . 1 1 6 6 TRP HB2 H 1 3.370 0.02 . 2 . . . . . . . . 5283 3
39 . 1 1 6 6 TRP HB3 H 1 3.230 0.02 . 2 . . . . . . . . 5283 3
40 . 1 1 6 6 TRP HD1 H 1 7.160 0.02 . 1 . . . . . . . . 5283 3
41 . 1 1 6 6 TRP HE1 H 1 10.170 0.02 . 1 . . . . . . . . 5283 3
42 . 1 1 6 6 TRP HZ2 H 1 7.050 0.02 . 1 . . . . . . . . 5283 3
43 . 1 1 6 6 TRP HH2 H 1 7.110 0.02 . 1 . . . . . . . . 5283 3
44 . 1 1 6 6 TRP HZ3 H 1 7.370 0.02 . 1 . . . . . . . . 5283 3
45 . 1 1 6 6 TRP HE3 H 1 7.540 0.02 . 1 . . . . . . . . 5283 3
46 . 1 1 7 7 LEU H H 1 8.320 0.02 . 1 . . . . . . . . 5283 3
47 . 1 1 7 7 LEU HA H 1 4.020 0.02 . 1 . . . . . . . . 5283 3
48 . 1 1 7 7 LEU HB2 H 1 1.880 0.02 . 1 . . . . . . . . 5283 3
49 . 1 1 7 7 LEU HB3 H 1 1.880 0.02 . 1 . . . . . . . . 5283 3
50 . 1 1 7 7 LEU HG H 1 1.170 0.02 . 1 . . . . . . . . 5283 3
51 . 1 1 7 7 LEU HD11 H 1 0.880 0.02 . 2 . . . . . . . . 5283 3
52 . 1 1 7 7 LEU HD12 H 1 0.880 0.02 . 2 . . . . . . . . 5283 3
53 . 1 1 7 7 LEU HD13 H 1 0.880 0.02 . 2 . . . . . . . . 5283 3
54 . 1 1 7 7 LEU HD21 H 1 0.990 0.02 . 2 . . . . . . . . 5283 3
55 . 1 1 7 7 LEU HD22 H 1 0.990 0.02 . 2 . . . . . . . . 5283 3
56 . 1 1 7 7 LEU HD23 H 1 0.990 0.02 . 2 . . . . . . . . 5283 3
57 . 1 1 8 8 HIS H H 1 8.300 0.02 . 1 . . . . . . . . 5283 3
58 . 1 1 8 8 HIS HA H 1 4.210 0.02 . 1 . . . . . . . . 5283 3
59 . 1 1 8 8 HIS HB2 H 1 3.380 0.02 . 1 . . . . . . . . 5283 3
60 . 1 1 8 8 HIS HB3 H 1 3.380 0.02 . 1 . . . . . . . . 5283 3
61 . 1 1 8 8 HIS HD2 H 1 7.290 0.02 . 1 . . . . . . . . 5283 3
62 . 1 1 8 8 HIS HE1 H 1 8.460 0.02 . 1 . . . . . . . . 5283 3
63 . 1 1 9 9 ASN H H 1 8.570 0.02 . 1 . . . . . . . . 5283 3
64 . 1 1 9 9 ASN HA H 1 4.400 0.02 . 1 . . . . . . . . 5283 3
65 . 1 1 9 9 ASN HB2 H 1 2.910 0.02 . 2 . . . . . . . . 5283 3
66 . 1 1 9 9 ASN HB3 H 1 2.780 0.02 . 2 . . . . . . . . 5283 3
67 . 1 1 9 9 ASN HD21 H 1 7.430 0.02 . 2 . . . . . . . . 5283 3
68 . 1 1 9 9 ASN HD22 H 1 6.640 0.02 . 2 . . . . . . . . 5283 3
69 . 1 1 10 10 LEU H H 1 8.500 0.02 . 1 . . . . . . . . 5283 3
70 . 1 1 10 10 LEU HA H 1 4.000 0.02 . 1 . . . . . . . . 5283 3
71 . 1 1 10 10 LEU HB2 H 1 1.430 0.02 . 2 . . . . . . . . 5283 3
72 . 1 1 10 10 LEU HB3 H 1 1.770 0.02 . 2 . . . . . . . . 5283 3
73 . 1 1 10 10 LEU HG H 1 1.560 0.02 . 1 . . . . . . . . 5283 3
74 . 1 1 10 10 LEU HD11 H 1 0.850 0.02 . 1 . . . . . . . . 5283 3
75 . 1 1 10 10 LEU HD12 H 1 0.850 0.02 . 1 . . . . . . . . 5283 3
76 . 1 1 10 10 LEU HD13 H 1 0.850 0.02 . 1 . . . . . . . . 5283 3
77 . 1 1 10 10 LEU HD21 H 1 0.850 0.02 . 1 . . . . . . . . 5283 3
78 . 1 1 10 10 LEU HD22 H 1 0.850 0.02 . 1 . . . . . . . . 5283 3
79 . 1 1 10 10 LEU HD23 H 1 0.850 0.02 . 1 . . . . . . . . 5283 3
80 . 1 1 11 11 GLY H H 1 8.520 0.02 . 1 . . . . . . . . 5283 3
81 . 1 1 11 11 GLY HA2 H 1 3.810 0.02 . 2 . . . . . . . . 5283 3
82 . 1 1 11 11 GLY HA3 H 1 3.770 0.02 . 2 . . . . . . . . 5283 3
83 . 1 1 12 12 GLN H H 1 8.450 0.02 . 1 . . . . . . . . 5283 3
84 . 1 1 12 12 GLN HA H 1 3.990 0.02 . 1 . . . . . . . . 5283 3
85 . 1 1 12 12 GLN HB2 H 1 2.110 0.02 . 2 . . . . . . . . 5283 3
86 . 1 1 12 12 GLN HB3 H 1 1.990 0.02 . 2 . . . . . . . . 5283 3
87 . 1 1 12 12 GLN HG2 H 1 2.260 0.02 . 1 . . . . . . . . 5283 3
88 . 1 1 12 12 GLN HG3 H 1 2.260 0.02 . 1 . . . . . . . . 5283 3
89 . 1 1 12 12 GLN HE21 H 1 7.150 0.02 . 2 . . . . . . . . 5283 3
90 . 1 1 12 12 GLN HE22 H 1 6.420 0.02 . 2 . . . . . . . . 5283 3
91 . 1 1 13 13 HIS H H 1 8.060 0.02 . 1 . . . . . . . . 5283 3
92 . 1 1 13 13 HIS HA H 1 4.320 0.02 . 1 . . . . . . . . 5283 3
93 . 1 1 13 13 HIS HB2 H 1 3.360 0.02 . 1 . . . . . . . . 5283 3
94 . 1 1 13 13 HIS HB3 H 1 3.360 0.02 . 1 . . . . . . . . 5283 3
95 . 1 1 13 13 HIS HD2 H 1 7.270 0.02 . 1 . . . . . . . . 5283 3
96 . 1 1 13 13 HIS HE1 H 1 8.600 0.02 . 1 . . . . . . . . 5283 3
97 . 1 1 14 14 ILE H H 1 8.510 0.02 . 1 . . . . . . . . 5283 3
98 . 1 1 14 14 ILE HA H 1 3.690 0.02 . 1 . . . . . . . . 5283 3
99 . 1 1 14 14 ILE HB H 1 2.060 0.02 . 1 . . . . . . . . 5283 3
100 . 1 1 14 14 ILE HG12 H 1 1.160 0.02 . 1 . . . . . . . . 5283 3
101 . 1 1 14 14 ILE HG13 H 1 1.160 0.02 . 1 . . . . . . . . 5283 3
102 . 1 1 14 14 ILE HD11 H 1 0.870 0.02 . 1 . . . . . . . . 5283 3
103 . 1 1 14 14 ILE HD12 H 1 0.870 0.02 . 1 . . . . . . . . 5283 3
104 . 1 1 14 14 ILE HD13 H 1 0.870 0.02 . 1 . . . . . . . . 5283 3
105 . 1 1 14 14 ILE HG21 H 1 0.990 0.02 . 1 . . . . . . . . 5283 3
106 . 1 1 14 14 ILE HG22 H 1 0.990 0.02 . 1 . . . . . . . . 5283 3
107 . 1 1 14 14 ILE HG23 H 1 0.990 0.02 . 1 . . . . . . . . 5283 3
108 . 1 1 15 15 TYR H H 1 8.410 0.02 . 1 . . . . . . . . 5283 3
109 . 1 1 15 15 TYR HA H 1 4.110 0.02 . 1 . . . . . . . . 5283 3
110 . 1 1 15 15 TYR HB2 H 1 3.090 0.02 . 1 . . . . . . . . 5283 3
111 . 1 1 15 15 TYR HB3 H 1 3.090 0.02 . 1 . . . . . . . . 5283 3
112 . 1 1 15 15 TYR HD1 H 1 6.980 0.02 . 1 . . . . . . . . 5283 3
113 . 1 1 15 15 TYR HE1 H 1 6.720 0.02 . 1 . . . . . . . . 5283 3
114 . 1 1 15 15 TYR HE2 H 1 6.720 0.02 . 1 . . . . . . . . 5283 3
115 . 1 1 15 15 TYR HD2 H 1 6.980 0.02 . 1 . . . . . . . . 5283 3
116 . 1 1 16 16 GLU H H 1 8.230 0.02 . 1 . . . . . . . . 5283 3
117 . 1 1 16 16 GLU HA H 1 3.880 0.02 . 1 . . . . . . . . 5283 3
118 . 1 1 16 16 GLU HB2 H 1 2.230 0.02 . 2 . . . . . . . . 5283 3
119 . 1 1 16 16 GLU HB3 H 1 2.140 0.02 . 2 . . . . . . . . 5283 3
120 . 1 1 16 16 GLU HG2 H 1 2.720 0.02 . 1 . . . . . . . . 5283 3
121 . 1 1 16 16 GLU HG3 H 1 2.720 0.02 . 1 . . . . . . . . 5283 3
122 . 1 1 17 17 THR H H 1 7.630 0.02 . 1 . . . . . . . . 5283 3
123 . 1 1 17 17 THR HA H 1 3.890 0.02 . 1 . . . . . . . . 5283 3
124 . 1 1 17 17 THR HB H 1 4.090 0.02 . 1 . . . . . . . . 5283 3
125 . 1 1 17 17 THR HG21 H 1 0.890 0.02 . 1 . . . . . . . . 5283 3
126 . 1 1 17 17 THR HG22 H 1 0.890 0.02 . 1 . . . . . . . . 5283 3
127 . 1 1 17 17 THR HG23 H 1 0.890 0.02 . 1 . . . . . . . . 5283 3
128 . 1 1 18 18 TYR H H 1 7.490 0.02 . 1 . . . . . . . . 5283 3
129 . 1 1 18 18 TYR HA H 1 4.540 0.02 . 1 . . . . . . . . 5283 3
130 . 1 1 18 18 TYR HB2 H 1 2.730 0.02 . 2 . . . . . . . . 5283 3
131 . 1 1 18 18 TYR HB3 H 1 3.250 0.02 . 2 . . . . . . . . 5283 3
132 . 1 1 18 18 TYR HD1 H 1 7.170 0.02 . 1 . . . . . . . . 5283 3
133 . 1 1 18 18 TYR HE1 H 1 6.660 0.02 . 1 . . . . . . . . 5283 3
134 . 1 1 18 18 TYR HE2 H 1 6.660 0.02 . 1 . . . . . . . . 5283 3
135 . 1 1 18 18 TYR HD2 H 1 7.170 0.02 . 1 . . . . . . . . 5283 3
136 . 1 1 19 19 GLY H H 1 7.740 0.02 . 1 . . . . . . . . 5283 3
137 . 1 1 19 19 GLY HA2 H 1 3.910 0.02 . 2 . . . . . . . . 5283 3
138 . 1 1 19 19 GLY HA3 H 1 3.870 0.02 . 2 . . . . . . . . 5283 3
139 . 1 1 20 20 NH2 HN1 H 1 7.09 0.02 . 2 . . . . . . . . 5283 3
140 . 1 1 20 20 NH2 HN2 H 1 6.56 0.02 . 2 . . . . . . . . 5283 3
stop_
save_