data_30557 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of WW291 ; _BMRB_accession_number 30557 _BMRB_flat_file_name bmr30557.str _Entry_type original _Submission_date 2019-01-10 _Accession_date 2019-01-10 _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 Wang G. . . 2 Zarena D. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 71 "13C chemical shifts" 46 "15N chemical shifts" 11 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-07-13 original BMRB . stop_ _Original_release_date 2019-03-07 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Structure of WW291 ; _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 Wang G. . . 2 Zarena D. . . 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 'WW291 peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 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 1273.551 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 9 _Mol_residue_sequence ; WWWLRKIWX ; loop_ _Residue_seq_code _Residue_label 1 TRP 2 TRP 3 TRP 4 LEU 5 ARG 6 LYS 7 ILE 8 TRP 9 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _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 . ? HN1 HN1 H . 0 . ? HN2 HN2 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 HN1 ? ? SING N HN2 ? ? stop_ 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 . 32630 . . . . 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 micelle _Details '4.0 mM WW291, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 4.0 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Xplor-NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 pH 6.2 0.1 pH pressure 1 0.01 atm temperature 298 0.2 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 protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' 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 1 1 TRP HA H 3.5887 . . 2 1 1 TRP HB2 H 2.4901 . . 3 1 1 TRP HB3 H 2.8285 . . 4 1 1 TRP HD1 H 7.3610 . . 5 1 1 TRP HE1 H 10.7497 . . 6 1 1 TRP HE3 H 7.2320 . . 7 1 1 TRP HZ2 H 7.4805 . . 8 1 1 TRP HZ3 H 6.9695 . . 9 1 1 TRP HH2 H 7.0750 . . 10 1 1 TRP CA C 57.2218 . . 11 1 1 TRP CB C 32.0444 . . 12 1 1 TRP CD1 C 127.5395 . . 13 1 1 TRP CE3 C 121.1824 . . 14 1 1 TRP CZ2 C 114.7493 . . 15 1 1 TRP CZ3 C 121.3796 . . 16 1 1 TRP CH2 C 124.0601 . . 17 1 1 TRP NE1 N 131.1013 . . 18 2 2 TRP HA H 4.3027 . . 19 2 2 TRP HB2 H 3.3565 . . 20 2 2 TRP HB3 H 3.3914 . . 21 2 2 TRP HD1 H 7.5273 . . 22 2 2 TRP HE1 H 10.9549 . . 23 2 2 TRP HE3 H 7.4085 . . 24 2 2 TRP HZ2 H 7.5728 . . 25 2 2 TRP HZ3 H 7.0515 . . 26 2 2 TRP HH2 H 7.2030 . . 27 2 2 TRP CA C 59.3027 . . 28 2 2 TRP CB C 28.3175 . . 29 2 2 TRP CD1 C 128.3566 . . 30 2 2 TRP CE3 C 120.8729 . . 31 2 2 TRP CZ2 C 115.2332 . . 32 2 2 TRP CZ3 C 121.8557 . . 33 2 2 TRP CH2 C 124.6161 . . 34 2 2 TRP NE1 N 131.9467 . . 35 3 3 TRP H H 6.6149 . . 36 3 3 TRP HA H 3.9303 . . 37 3 3 TRP HB2 H 1.9836 . . 38 3 3 TRP HB3 H 2.9064 . . 39 3 3 TRP HD1 H 6.4907 . . 40 3 3 TRP HE1 H 10.4270 . . 41 3 3 TRP HE3 H 7.0720 . . 42 3 3 TRP HZ2 H 7.0104 . . 43 3 3 TRP HZ3 H 6.8225 . . 44 3 3 TRP HH2 H 6.8425 . . 45 3 3 TRP CA C 57.1829 . . 46 3 3 TRP CB C 27.6919 . . 47 3 3 TRP CD1 C 127.2193 . . 48 3 3 TRP CE3 C 120.7767 . . 49 3 3 TRP CZ2 C 114.7721 . . 50 3 3 TRP CZ3 C 121.7382 . . 51 3 3 TRP CH2 C 124.1556 . . 52 3 3 TRP N N 119.0160 . . 53 3 3 TRP NE1 N 131.2832 . . 54 4 4 LEU H H 6.8911 . . 55 4 4 LEU HA H 3.9720 . . 56 4 4 LEU HB2 H 1.2640 . . 57 4 4 LEU HB3 H 1.4390 . . 58 4 4 LEU HD1 H 0.7670 . . 59 4 4 LEU HD2 H 0.8590 . . 60 4 4 LEU CA C 57.1662 . . 61 4 4 LEU CB C 41.9176 . . 62 4 4 LEU CD1 C 24.7559 . . 63 4 4 LEU CD2 C 25.2393 . . 64 4 4 LEU N N 121.2910 . . 65 5 5 ARG H H 7.6024 . . 66 5 5 ARG HA H 4.0050 . . 67 5 5 ARG HB2 H 1.8290 . . 68 5 5 ARG HB3 H 1.9060 . . 69 5 5 ARG HG2 H 1.6585 . . 70 5 5 ARG HG3 H 1.6585 . . 71 5 5 ARG HD2 H 3.1650 . . 72 5 5 ARG HD3 H 3.1650 . . 73 5 5 ARG CA C 58.1798 . . 74 5 5 ARG CB C 30.0806 . . 75 5 5 ARG CG C 27.7459 . . 76 5 5 ARG CD C 43.4806 . . 77 5 5 ARG N N 116.4023 . . 78 6 6 LYS H H 7.7287 . . 79 6 6 LYS HA H 4.1090 . . 80 6 6 LYS HB2 H 1.8730 . . 81 6 6 LYS HB3 H 1.8730 . . 82 6 6 LYS HG2 H 1.4655 . . 83 6 6 LYS HG3 H 1.4655 . . 84 6 6 LYS HD2 H 1.7390 . . 85 6 6 LYS HD3 H 1.7390 . . 86 6 6 LYS HE2 H 2.9880 . . 87 6 6 LYS HE3 H 2.9880 . . 88 6 6 LYS CA C 57.6041 . . 89 6 6 LYS CB C 32.4357 . . 90 6 6 LYS CG C 25.0450 . . 91 6 6 LYS CD C 28.9688 . . 92 6 6 LYS CE C 42.0750 . . 93 6 6 LYS N N 117.4544 . . 94 7 7 ILE H H 7.4775 . . 95 7 7 ILE HA H 3.9740 . . 96 7 7 ILE HB H 1.9150 . . 97 7 7 ILE HG12 H 1.2435 . . 98 7 7 ILE HG13 H 1.6130 . . 99 7 7 ILE HG2 H 0.7865 . . 100 7 7 ILE HD1 H 0.8970 . . 101 7 7 ILE CA C 63.1688 . . 102 7 7 ILE CB C 38.6928 . . 103 7 7 ILE CG1 C 27.5902 . . 104 7 7 ILE CG2 C 17.8126 . . 105 7 7 ILE CD1 C 13.8873 . . 106 7 7 ILE N N 116.0646 . . 107 8 8 TRP H H 7.5899 . . 108 8 8 TRP HA H 4.5730 . . 109 8 8 TRP HB2 H 3.1471 . . 110 8 8 TRP HB3 H 3.2581 . . 111 8 8 TRP HD1 H 7.2407 . . 112 8 8 TRP HE1 H 10.5545 . . 113 8 8 TRP HE3 H 7.5050 . . 114 8 8 TRP HZ2 H 7.4389 . . 115 8 8 TRP HZ3 H 6.9700 . . 116 8 8 TRP HH2 H 7.0610 . . 117 8 8 TRP CA C 57.8159 . . 118 8 8 TRP CB C 30.5187 . . 119 8 8 TRP CD1 C 127.2991 . . 120 8 8 TRP CE3 C 120.7457 . . 121 8 8 TRP CZ2 C 114.7185 . . 122 8 8 TRP CZ3 C 121.5091 . . 123 8 8 TRP CH2 C 124.0080 . . 124 8 8 TRP N N 119.0111 . . 125 8 8 TRP NE1 N 130.1639 . . 126 9 9 NH2 N N 106.0312 . . 127 9 9 NH2 HN1 H 7.2180 . . 128 9 9 NH2 HN2 H 7.0380 . . stop_ save_