data_34094 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure calculation of a composite Cys2His2 type zinc finger protein containing a non-peptide (or oligourea) helical domain ; _BMRB_accession_number 34094 _BMRB_flat_file_name bmr34094.str _Entry_type original _Submission_date 2017-02-05 _Accession_date 2017-02-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Venkateshaiah M' V. K. . 2 Salgado G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 183 "13C chemical shifts" 60 "15N chemical shifts" 30 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-04-06 original BMRB . stop_ _Original_release_date 2017-04-04 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure calculation of a composite Cys2His2 type zinc finger protein containing a non-peptide (or oligourea) helical domain. ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Venkateshaiah Machohally' V. K. . 2 Salgado G. . . 3 Lombardo C. . . 4 Mergny J. L. . 5 Guichard G. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Protein (chimeric oligourea-peptide zinc finger)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_ZN entity_3 $entity_HOH stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 3254.846 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 25 _Mol_residue_sequence ; PFACDICGRKFARSXXXXXX XXRKD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 62 PRO 2 63 PHE 3 64 ALA 4 65 CYS 5 66 ASP 6 67 ILE 7 68 CYS 8 69 GLY 9 70 ARG 10 71 LYS 11 72 PHE 12 73 ALA 13 74 ARG 14 75 SER 15 76 OUD 16 77 OUE 17 78 OUK 18 79 OUR 19 80 OUH 20 81 OUK 21 82 OUI 22 83 OUH 23 84 ARG 24 85 LYS 25 86 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_OUD _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common '(3~{S})-3-azanyl-4-(carboxyamino)butanoic acid' _BMRB_code OUD _PDB_code OUD _Standard_residue_derivative . _Molecular_mass 162.144 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? OD1 OD1 O . 0 . ? OD2 OD2 O . 0 . ? CM CM C . 0 . ? N2 N2 N . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB3 HB3 H . 0 . ? HB2 HB2 H . 0 . ? H4 H4 H . 0 . ? HM3 HM3 H . 0 . ? HM2 HM2 H . 0 . ? HN2 HN2 H . 0 . ? O1 O1 O . 0 . ? H3 H3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB OD2 CG ? ? SING CM N2 ? ? SING CM CA ? ? SING N2 C ? ? SING CG CB ? ? SING CG OD1 ? ? SING CB CA ? ? DOUB C O ? ? SING CA N ? ? SING N H1 ? ? SING N H2 ? ? SING CA HA ? ? SING CB HB3 ? ? SING CB HB2 ? ? SING OD1 H4 ? ? SING CM HM3 ? ? SING CM HM2 ? ? SING N2 HN2 ? ? SING C O1 ? ? SING O1 H3 ? ? stop_ save_ save_chem_comp_OUE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common '(4~{S})-4-azanyl-5-(carboxyamino)pentanoic acid' _BMRB_code OUE _PDB_code OUE _Standard_residue_derivative . _Molecular_mass 176.170 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE1 OE1 O . 0 . ? OE2 OE2 O . 0 . ? CM CM C . 0 . ? N2 N2 N . 0 . ? H1 H1 H . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB3 HB3 H . 0 . ? HB2 HB2 H . 0 . ? HG3 HG3 H . 0 . ? HG2 HG2 H . 0 . ? H4 H4 H . 0 . ? HM2 HM2 H . 0 . ? HM3 HM3 H . 0 . ? HN2 HN2 H . 0 . ? O1 O1 O . 0 . ? H2 H2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB OE2 CD ? ? SING OE1 CD ? ? SING CD CG ? ? SING CB CG ? ? SING CB CA ? ? SING N CA ? ? SING CA CM ? ? SING CM N2 ? ? SING N2 C ? ? DOUB C O ? ? SING N H1 ? ? SING N H ? ? SING CA HA ? ? SING CB HB3 ? ? SING CB HB2 ? ? SING CG HG3 ? ? SING CG HG2 ? ? SING OE1 H4 ? ? SING CM HM2 ? ? SING CM HM3 ? ? SING N2 HN2 ? ? SING C O1 ? ? SING O1 H2 ? ? stop_ save_ save_chem_comp_OUH _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common '[(2~{S})-2-azanyl-3-(1~{H}-imidazol-5-yl)propyl]carbamic acid' _BMRB_code OUH _PDB_code OUH _Standard_residue_derivative . _Molecular_mass 184.196 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD2 CD2 C . 0 . ? ND1 ND1 N . 0 . ? CE1 CE1 C . 0 . ? NE2 NE2 N . 0 . ? CM CM C . 0 . ? N2 N2 N . 0 . ? H1 H1 H . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD2 HD2 H . 0 . ? HD1 HD1 H . 0 . ? HE1 HE1 H . 0 . ? HM2 HM2 H . 0 . ? HM3 HM3 H . 0 . ? HN2 HN2 H . 0 . ? O1 O1 O . 0 . ? H2 H2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING CA CB ? ? SING CA CM ? ? SING CB CG ? ? SING ND1 CG ? ? SING ND1 CE1 ? ? SING N2 CM ? ? SING N2 C ? ? DOUB CG CD2 ? ? DOUB CE1 NE2 ? ? DOUB C O ? ? SING CD2 NE2 ? ? SING N H1 ? ? SING N H ? ? SING CA HA ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CD2 HD2 ? ? SING ND1 HD1 ? ? SING CE1 HE1 ? ? SING CM HM2 ? ? SING CM HM3 ? ? SING N2 HN2 ? ? SING C O1 ? ? SING O1 H2 ? ? stop_ save_ save_chem_comp_OUI _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common '[(2~{S},3~{S})-2-azanyl-3-methyl-pentyl]carbamic acid' _BMRB_code OUI _PDB_code OUI _Standard_residue_derivative . _Molecular_mass 160.214 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG1 CG1 C . 0 . ? CG2 CG2 C . 0 . ? CD1 CD1 C . 0 . ? CM CM C . 0 . ? N2 N2 N . 0 . ? H1 H1 H . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB HB H . 0 . ? 3HG1 3HG1 H . 0 . ? 2HG1 2HG1 H . 0 . ? 1HG2 1HG2 H . 0 . ? 2HG2 2HG2 H . 0 . ? 3HG2 3HG2 H . 0 . ? 2HD1 2HD1 H . 0 . ? 3HD1 3HD1 H . 0 . ? 1HD1 1HD1 H . 0 . ? HM2 HM2 H . 0 . ? HM3 HM3 H . 0 . ? HN2 HN2 H . 0 . ? O1 O1 O . 0 . ? H2 H2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING CD1 CG1 ? ? SING CG1 CB ? ? SING CG2 CB ? ? SING CB CA ? ? SING N CA ? ? SING CA CM ? ? SING CM N2 ? ? SING N2 C ? ? DOUB C O ? ? SING N H1 ? ? SING N H ? ? SING CA HA ? ? SING CB HB ? ? SING CG1 3HG1 ? ? SING CG1 2HG1 ? ? SING CG2 1HG2 ? ? SING CG2 2HG2 ? ? SING CG2 3HG2 ? ? SING CD1 2HD1 ? ? SING CD1 3HD1 ? ? SING CD1 1HD1 ? ? SING CM HM2 ? ? SING CM HM3 ? ? SING N2 HN2 ? ? SING C O1 ? ? SING O1 H2 ? ? stop_ save_ save_chem_comp_OUK _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common [(5~{S})-5-azanyl-6-(carboxyamino)hexyl]azanium _BMRB_code OUK _PDB_code OUK _Standard_residue_derivative . _Molecular_mass 176.237 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? NZ NZ N . 1 . ? CM CM C . 0 . ? N2 N2 N . 0 . ? O1 O1 O . 0 . ? H2 H2 H . 0 . ? H1 H1 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 H . 0 . ? HZ3 HZ3 H . 0 . ? HZ1 HZ1 H . 0 . ? HZ2 HZ2 H . 0 . ? HM3 HM3 H . 0 . ? HM2 HM2 H . 0 . ? HN2 HN2 H . 0 . ? H4 H4 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N2 C ? ? SING N2 CM ? ? DOUB C O ? ? SING N CA ? ? SING CM CA ? ? SING CA CB ? ? SING CB CG ? ? SING CG CD ? ? SING CD CE ? ? SING CE NZ ? ? SING C O1 ? ? SING N H2 ? ? SING N H1 ? ? SING CA HA ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CE HE2 ? ? SING CE HE3 ? ? SING NZ HZ3 ? ? SING NZ HZ1 ? ? SING NZ HZ2 ? ? SING CM HM3 ? ? SING CM HM2 ? ? SING N2 HN2 ? ? SING O1 H4 ? ? stop_ save_ save_chem_comp_OUR _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common [azanyl-[[(4~{S})-4-azanyl-5-(carboxyamino)pentyl]amino]methylidene]azanium _BMRB_code OUR _PDB_code OUR _Standard_residue_derivative . _Molecular_mass 204.250 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? NE NE N . 0 . ? CZ CZ C . 0 . ? NH1 NH1 N . 0 . ? NH2 NH2 N . 1 . ? CM CM C . 0 . ? N2 N2 N . 0 . ? O1 O1 O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB3 HB3 H . 0 . ? HB2 HB2 H . 0 . ? HG3 HG3 H . 0 . ? HG2 HG2 H . 0 . ? HD3 HD3 H . 0 . ? HD2 HD2 H . 0 . ? HE HE H . 0 . ? HH12 HH12 H . 0 . ? HH11 HH11 H . 0 . ? HH22 HH22 H . 0 . ? HM2 HM2 H . 0 . ? HM3 HM3 H . 0 . ? HN2 HN2 H . 0 . ? H3 H3 H . 0 . ? HH21 HH21 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB NH2 CZ ? ? SING NH1 CZ ? ? SING CZ NE ? ? SING NE CD ? ? SING CD CG ? ? SING CG CB ? ? SING CB CA ? ? SING N CA ? ? SING CA CM ? ? SING CM N2 ? ? SING N2 C ? ? DOUB C O ? ? SING C O1 ? ? SING N H ? ? SING N H2 ? ? SING CA HA ? ? SING CB HB3 ? ? SING CB HB2 ? ? SING CG HG3 ? ? SING CG HG2 ? ? SING CD HD3 ? ? SING CD HD2 ? ? SING NE HE ? ? SING NH1 HH12 ? ? SING NH1 HH11 ? ? SING NH2 HH22 ? ? SING CM HM2 ? ? SING CM HM3 ? ? SING N2 HN2 ? ? SING O1 H3 ? ? SING NH2 HH21 ? ? stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (ZINC ION)" _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '3.2 mM CL112, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 3.2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER _Version 12 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version 12 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name 'UCSF Chimera' _Version . loop_ _Vendor _Address _Electronic_address 'Pettersen EF, Goddard TD, Huang CC, Couch GS, Greenblatt DM, Meng EC, Ferrin' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 950 _Details 'Equipped with CryoProbe' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _Details 'Equipped with CryoProbe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl carbons' Hz -343.89 na indirect . . . 0.25 DSS H 1 'methyl protons' Hz -35.86 na indirect . . . 1.00 DSS N 15 nitrogen Hz -4.49 na indirect . . . 0.1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-1H COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 62 1 PRO HA H 4.180 0.04 1 2 62 1 PRO HB2 H 1.800 0.04 2 3 62 1 PRO HB3 H 1.530 0.04 2 4 62 1 PRO HG2 H 0.860 0.04 2 5 62 1 PRO HG3 H 1.010 0.04 2 6 62 1 PRO HD2 H 2.480 0.04 2 7 62 1 PRO HD3 H 2.380 0.04 2 8 63 2 PHE H H 8.690 0.04 1 9 63 2 PHE HA H 4.280 0.04 1 10 63 2 PHE HB2 H 3.030 0.04 2 11 63 2 PHE HB3 H 2.440 0.04 2 12 63 2 PHE HD1 H 6.930 0.04 1 13 63 2 PHE HD2 H 6.930 0.04 1 14 63 2 PHE HE1 H 7.070 0.04 1 15 63 2 PHE HE2 H 7.070 0.04 1 16 63 2 PHE CA C 56.220 0.14 1 17 63 2 PHE CB C 39.530 0.14 1 18 63 2 PHE N N 121.350 0.05 1 19 64 3 ALA H H 8.270 0.04 1 20 64 3 ALA HA H 4.890 0.04 1 21 64 3 ALA HB H 1.070 0.04 1 22 64 3 ALA CA C 56.320 0.14 1 23 64 3 ALA CB C 20.070 0.14 1 24 64 3 ALA N N 127.150 0.05 1 25 65 4 CYS H H 8.550 0.04 1 26 65 4 CYS HA H 4.300 0.04 1 27 65 4 CYS HB2 H 3.330 0.04 2 28 65 4 CYS HB3 H 2.780 0.04 2 29 65 4 CYS CA C 58.100 0.14 1 30 65 4 CYS CB C 29.440 0.14 1 31 65 4 CYS N N 123.550 0.05 1 32 66 5 ASP H H 9.200 0.04 1 33 66 5 ASP HA H 4.430 0.04 1 34 66 5 ASP HB2 H 2.700 0.04 2 35 66 5 ASP HB3 H 2.710 0.04 2 36 66 5 ASP CA C 54.750 0.14 1 37 66 5 ASP CB C 39.150 0.14 1 38 66 5 ASP N N 130.650 0.05 1 39 67 6 ILE H H 8.980 0.04 1 40 67 6 ILE HA H 3.850 0.04 1 41 67 6 ILE HB H 1.260 0.04 1 42 67 6 ILE HG12 H 1.430 0.04 2 43 67 6 ILE HG13 H 0.630 0.04 2 44 67 6 ILE HG2 H 0.940 0.04 1 45 67 6 ILE HD1 H 0.290 0.04 1 46 67 6 ILE CA C 62.590 0.14 1 47 67 6 ILE CB C 37.480 0.14 1 48 67 6 ILE CG1 C 26.630 0.14 1 49 67 6 ILE CG2 C 17.960 0.14 1 50 67 6 ILE CD1 C 15.000 0.14 1 51 67 6 ILE N N 122.850 0.05 1 52 68 7 CYS H H 8.370 0.04 1 53 68 7 CYS HA H 5.080 0.04 1 54 68 7 CYS HB2 H 3.470 0.04 2 55 68 7 CYS HB3 H 2.970 0.04 2 56 68 7 CYS CA C 56.910 0.14 1 57 68 7 CYS CB C 31.420 0.14 1 58 68 7 CYS N N 116.450 0.05 1 59 69 8 GLY H H 7.760 0.04 1 60 69 8 GLY HA2 H 4.140 0.04 1 61 69 8 GLY HA3 H 3.840 0.04 1 62 69 8 GLY CA C 45.090 0.14 1 63 69 8 GLY N N 112.950 0.05 1 64 70 9 ARG H H 7.980 0.04 1 65 70 9 ARG HA H 4.460 0.04 1 66 70 9 ARG HB2 H 1.560 0.04 2 67 70 9 ARG HB3 H 1.370 0.04 2 68 70 9 ARG HG2 H 1.140 0.04 2 69 70 9 ARG HG3 H 1.140 0.04 2 70 70 9 ARG HD2 H 2.850 0.04 2 71 70 9 ARG HD3 H 2.850 0.04 2 72 70 9 ARG CA C 56.820 0.14 1 73 70 9 ARG CB C 32.700 0.14 1 74 70 9 ARG N N 122.250 0.05 1 75 71 10 LYS H H 8.470 0.04 1 76 71 10 LYS HA H 4.270 0.04 1 77 71 10 LYS HB2 H 1.820 0.04 2 78 71 10 LYS HB3 H 1.740 0.04 2 79 71 10 LYS HG2 H 1.390 0.04 2 80 71 10 LYS HG3 H 1.390 0.04 2 81 71 10 LYS HD2 H 1.660 0.04 2 82 71 10 LYS HD3 H 1.660 0.04 2 83 71 10 LYS HE2 H 2.960 0.04 2 84 71 10 LYS HE3 H 2.960 0.04 2 85 71 10 LYS CA C 55.590 0.14 1 86 71 10 LYS CB C 31.340 0.14 1 87 71 10 LYS N N 121.650 0.05 1 88 72 11 PHE H H 8.750 0.04 1 89 72 11 PHE HA H 4.490 0.04 1 90 72 11 PHE HB2 H 3.340 0.04 2 91 72 11 PHE HB3 H 2.850 0.04 2 92 72 11 PHE HD1 H 7.380 0.04 1 93 72 11 PHE HD2 H 7.380 0.04 1 94 72 11 PHE HE1 H 6.680 0.04 1 95 72 11 PHE HE2 H 6.680 0.04 1 96 72 11 PHE CA C 57.980 0.14 1 97 72 11 PHE CB C 40.710 0.14 1 98 72 11 PHE N N 123.750 0.05 1 99 73 12 ALA H H 8.270 0.04 1 100 73 12 ALA HA H 4.890 0.04 1 101 73 12 ALA HB H 1.020 0.04 1 102 73 12 ALA CA C 48.890 0.14 1 103 73 12 ALA CB C 19.640 0.14 1 104 73 12 ALA N N 126.050 0.05 1 105 74 13 ARG H H 7.940 0.04 1 106 74 13 ARG HA H 4.070 0.04 1 107 74 13 ARG HB2 H 1.530 0.04 2 108 74 13 ARG HB3 H 1.530 0.04 2 109 74 13 ARG HG2 H 1.010 0.04 1 110 74 13 ARG HG3 H 1.010 0.04 2 111 74 13 ARG HD2 H 2.640 0.04 2 112 74 13 ARG HD3 H 2.550 0.04 2 113 74 13 ARG CA C 57.520 0.14 1 114 74 13 ARG CB C 31.260 0.14 1 115 75 14 SER H H 7.790 0.04 1 116 75 14 SER HA H 4.100 0.04 1 117 75 14 SER HB2 H 4.090 0.04 2 118 75 14 SER HB3 H 3.790 0.04 2 119 75 14 SER CA C 60.090 0.14 1 120 75 14 SER CB C 62.140 0.14 1 121 75 14 SER N N 112.950 0.05 1 122 76 15 OUD H1 H 7.910 0.04 1 123 76 15 OUD N N 123.150 0.05 1 124 76 15 OUD N2 N 78.260 0.05 1 125 76 15 OUD CA C 54.890 0.14 1 126 76 15 OUD CB C 40.320 0.14 1 127 76 15 OUD CM C 45.360 0.14 1 128 76 15 OUD HA H 4.280 0.04 1 129 76 15 OUD HB2 H 2.600 0.04 2 130 76 15 OUD HB3 H 2.320 0.04 2 131 76 15 OUD HM2 H 3.470 0.04 1 132 76 15 OUD HM3 H 3.470 0.04 1 133 76 15 OUD HN2 H 6.550 0.04 1 134 77 16 OUE H H 5.960 0.04 1 135 77 16 OUE N N 98.000 0.05 1 136 77 16 OUE N2 N 79.120 0.05 1 137 77 16 OUE CA C 60.320 0.14 1 138 77 16 OUE CB C 30.400 0.14 1 139 77 16 OUE CM C 45.730 0.14 1 140 77 16 OUE HA H 3.360 0.04 1 141 77 16 OUE HB2 H 1.200 0.04 1 142 77 16 OUE HB3 H 1.140 0.04 2 143 77 16 OUE HG2 H 1.350 0.04 2 144 77 16 OUE HG3 H 1.350 0.04 2 145 77 16 OUE HM2 H 3.680 0.04 1 146 77 16 OUE HM3 H 3.680 0.04 1 147 77 16 OUE HN2 H 6.020 0.04 1 148 78 17 OUK H1 H 6.310 0.04 1 149 78 17 OUK N N 79.210 0.05 1 150 78 17 OUK N2 N 94.170 0.05 1 151 78 17 OUK CA C 62.100 0.14 1 152 78 17 OUK CB C 31.460 0.14 1 153 78 17 OUK CM C 44.370 0.14 1 154 78 17 OUK HA H 3.590 0.04 1 155 78 17 OUK HB2 H 2.550 0.04 2 156 78 17 OUK HB3 H 2.490 0.04 2 157 78 17 OUK HD2 H 2.430 0.04 2 158 78 17 OUK HD3 H 2.430 0.04 2 159 78 17 OUK HE2 H 3.370 0.04 2 160 78 17 OUK HE3 H 3.370 0.04 2 161 78 17 OUK HG2 H 2.220 0.04 2 162 78 17 OUK HG3 H 2.220 0.04 2 163 78 17 OUK HM2 H 3.770 0.04 1 164 78 17 OUK HM3 H 3.770 0.04 1 165 78 17 OUK HN2 H 6.310 0.04 1 166 79 18 OUR H H 6.590 0.04 1 167 79 18 OUR N N 88.300 0.05 1 168 79 18 OUR N2 N 88.270 0.05 1 169 79 18 OUR CA C 55.760 0.14 1 170 79 18 OUR CB C 29.820 0.14 1 171 79 18 OUR CM C 42.110 0.14 1 172 79 18 OUR HA H 4.080 0.04 1 173 79 18 OUR HB2 H 1.760 0.04 2 174 79 18 OUR HB3 H 1.680 0.04 2 175 79 18 OUR HD2 H 3.140 0.04 2 176 79 18 OUR HD3 H 3.150 0.04 2 177 79 18 OUR HG2 H 1.560 0.04 2 178 79 18 OUR HG3 H 1.570 0.04 2 179 79 18 OUR HM2 H 4.080 0.04 1 180 79 18 OUR HM3 H 4.080 0.04 1 181 79 18 OUR HN2 H 6.520 0.04 1 182 80 19 OUH H H 6.560 0.04 1 183 80 19 OUH N N 82.250 0.05 1 184 80 19 OUH N2 N 91.720 0.05 1 185 80 19 OUH CA C 51.670 0.14 1 186 80 19 OUH CB C 29.160 0.14 1 187 80 19 OUH CM C 44.910 0.14 1 188 80 19 OUH HA H 3.690 0.04 1 189 80 19 OUH HB2 H 2.570 0.04 2 190 80 19 OUH HB3 H 2.450 0.04 2 191 80 19 OUH HD1 H 7.130 0.04 2 192 80 19 OUH HD2 H 7.130 0.04 2 193 80 19 OUH HM2 H 3.730 0.04 1 194 80 19 OUH HM3 H 3.730 0.04 1 195 80 19 OUH HN2 H 5.940 0.04 1 196 81 20 OUK H1 H 6.100 0.04 1 197 81 20 OUK N N 93.060 0.05 1 198 81 20 OUK N2 N 80.900 0.05 1 199 81 20 OUK CA C 52.300 0.14 1 200 81 20 OUK CB C 33.250 0.14 1 201 81 20 OUK CM C 45.710 0.14 1 202 81 20 OUK HA H 3.370 0.04 1 203 81 20 OUK HB2 H 1.590 0.04 2 204 81 20 OUK HB3 H 1.500 0.04 2 205 81 20 OUK HD2 H 1.640 0.04 2 206 81 20 OUK HD3 H 1.640 0.04 2 207 81 20 OUK HE2 H 2.670 0.04 2 208 81 20 OUK HE3 H 2.670 0.04 2 209 81 20 OUK HG2 H 1.340 0.04 2 210 81 20 OUK HG3 H 1.340 0.04 2 211 81 20 OUK HM2 H 3.540 0.04 1 212 81 20 OUK HM3 H 3.540 0.04 1 213 81 20 OUK HN2 H 6.010 0.04 1 214 82 21 OUI H H 5.910 0.04 1 215 82 21 OUI N N 93.160 0.05 1 216 82 21 OUI N2 N 75.990 0.05 1 217 82 21 OUI CA C 55.020 0.14 1 218 82 21 OUI CB C 40.330 0.14 1 219 82 21 OUI CD1 C 16.720 0.14 1 220 82 21 OUI CG1 C 26.670 0.14 1 221 82 21 OUI CG2 C 17.850 0.14 1 222 82 21 OUI CM C 48.200 0.14 1 223 82 21 OUI HA H 3.400 0.04 1 224 82 21 OUI HB H 2.220 0.04 1 225 82 21 OUI 1HD1 H 0.850 0.04 1 226 82 21 OUI 1HG2 H 1.070 0.04 1 227 82 21 OUI 2HG1 H 1.460 0.04 2 228 82 21 OUI 3HG1 H 1.420 0.04 2 229 82 21 OUI HM2 H 3.450 0.04 1 230 82 21 OUI HM3 H 3.450 0.04 1 231 82 21 OUI HN2 H 5.460 0.04 1 232 83 22 OUH H H 6.480 0.04 1 233 83 22 OUH N N 81.010 0.05 1 234 83 22 OUH CA C 51.680 0.14 1 235 83 22 OUH CB C 29.640 0.14 1 236 83 22 OUH CM C 45.830 0.14 1 237 83 22 OUH HA H 3.640 0.04 1 238 83 22 OUH HB2 H 2.670 0.04 2 239 83 22 OUH HB3 H 2.540 0.04 2 240 83 22 OUH HD1 H 6.650 0.04 1 241 83 22 OUH HD2 H 6.650 0.04 1 242 83 22 OUH HM2 H 2.820 0.04 1 243 83 22 OUH HM3 H 2.820 0.04 1 244 84 23 ARG H H 7.980 0.04 1 245 84 23 ARG HA H 4.270 0.04 1 246 84 23 ARG HB2 H 1.530 0.04 2 247 84 23 ARG HB3 H 1.370 0.04 2 248 84 23 ARG HG2 H 1.150 0.04 2 249 84 23 ARG HG3 H 1.150 0.04 2 250 84 23 ARG HD2 H 2.850 0.04 2 251 84 23 ARG HD3 H 2.850 0.04 2 252 84 23 ARG CA C 56.370 0.14 1 253 84 23 ARG CB C 32.950 0.14 1 254 84 23 ARG N N 121.150 0.05 1 255 85 24 LYS H H 8.450 0.04 1 256 85 24 LYS HA H 4.270 0.04 1 257 85 24 LYS HB2 H 1.820 0.04 2 258 85 24 LYS HB3 H 1.740 0.04 2 259 85 24 LYS HG2 H 1.400 0.04 2 260 85 24 LYS HG3 H 1.400 0.04 2 261 85 24 LYS HD2 H 1.660 0.04 1 262 85 24 LYS HD3 H 1.660 0.04 2 263 85 24 LYS HE2 H 2.960 0.04 2 264 85 24 LYS HE3 H 2.970 0.04 2 265 85 24 LYS CA C 61.010 0.14 1 266 85 24 LYS CB C 31.730 0.14 1 267 85 24 LYS N N 121.150 0.05 1 268 86 25 ASP H H 8.230 0.04 1 269 86 25 ASP HA H 4.540 0.04 1 270 86 25 ASP HB2 H 2.640 0.04 2 271 86 25 ASP HB3 H 2.640 0.04 2 272 86 25 ASP CA C 52.940 0.14 1 273 86 25 ASP N N 116.350 0.05 1 stop_ save_