data_30558 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of WW295 ; _BMRB_accession_number 30558 _BMRB_flat_file_name bmr30558.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" 10 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-07-13 original BMRB . stop_ _Original_release_date 2019-02-21 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Structure of WW295 ; _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 'WW295 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 ; RKIWWWWLX ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 LYS 3 ILE 4 TRP 5 TRP 6 TRP 7 TRP 8 LEU 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 '3.0 mM WW295, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 3.0 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 5.8 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 'Relative to DSS' 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 ARG HA H 3.9455 . . 2 1 1 ARG HB2 H 1.8198 . . 3 1 1 ARG HB3 H 1.8198 . . 4 1 1 ARG HG2 H 1.5554 . . 5 1 1 ARG HG3 H 1.5554 . . 6 1 1 ARG HD2 H 3.0322 . . 7 1 1 ARG HD3 H 3.0322 . . 8 1 1 ARG HE H 7.3737 . . 9 1 1 ARG CA C 55.3242 . . 10 1 1 ARG CB C 31.1143 . . 11 1 1 ARG CG C 26.2247 . . 12 1 1 ARG CD C 43.3409 . . 13 2 2 LYS HA H 4.2998 . . 14 2 2 LYS HG2 H 1.2603 . . 15 2 2 LYS HG3 H 1.2603 . . 16 2 2 LYS HD2 H 1.5103 . . 17 2 2 LYS HD3 H 1.5103 . . 18 2 2 LYS HE2 H 2.7899 . . 19 2 2 LYS HE3 H 2.7899 . . 20 2 2 LYS CA C 56.2118 . . 21 2 2 LYS CG C 24.7342 . . 22 2 2 LYS CD C 29.0220 . . 23 2 2 LYS CE C 41.9703 . . 24 3 3 ILE H H 8.2939 . . 25 3 3 ILE HA H 3.9574 . . 26 3 3 ILE HB H 1.5915 . . 27 3 3 ILE HG12 H 1.2569 . . 28 3 3 ILE HG13 H 1.0109 . . 29 3 3 ILE HG2 H 0.4665 . . 30 3 3 ILE HD1 H 0.7011 . . 31 3 3 ILE CA C 61.2067 . . 32 3 3 ILE CB C 38.0454 . . 33 3 3 ILE CG1 C 27.4551 . . 34 3 3 ILE CG2 C 17.2378 . . 35 3 3 ILE CD1 C 13.1697 . . 36 3 3 ILE N N 122.1996 . . 37 4 4 TRP H H 7.8155 . . 38 4 4 TRP HA H 4.4138 . . 39 4 4 TRP HB2 H 3.1471 . . 40 4 4 TRP HB3 H 2.9992 . . 41 4 4 TRP HD1 H 7.1385 . . 42 4 4 TRP HE1 H 10.6687 . . 43 4 4 TRP HE3 H 7.4040 . . 44 4 4 TRP HZ2 H 7.4710 . . 45 4 4 TRP HZ3 H 7.0090 . . 46 4 4 TRP HH2 H 7.0190 . . 47 4 4 TRP CA C 57.6664 . . 48 4 4 TRP CB C 28.8478 . . 49 4 4 TRP CD1 C 127.3444 . . 50 4 4 TRP CE3 C 120.7918 . . 51 4 4 TRP CZ2 C 114.7707 . . 52 4 4 TRP CZ3 C 121.6733 . . 53 4 4 TRP CH2 C 124.1182 . . 54 4 4 TRP N N 122.4362 . . 55 4 4 TRP NE1 N 131.0490 . . 56 5 5 TRP H H 6.9627 . . 57 5 5 TRP HA H 4.2498 . . 58 5 5 TRP HB2 H 2.9024 . . 59 5 5 TRP HB3 H 2.5818 . . 60 5 5 TRP HD1 H 6.8515 . . 61 5 5 TRP HE1 H 10.5204 . . 62 5 5 TRP HE3 H 7.1990 . . 63 5 5 TRP HZ2 H 7.4380 . . 64 5 5 TRP HZ3 H 6.9850 . . 65 5 5 TRP HH2 H 7.1140 . . 66 5 5 TRP CA C 57.3412 . . 67 5 5 TRP CB C 28.6631 . . 68 5 5 TRP CD1 C 127.2939 . . 69 5 5 TRP CE3 C 120.9582 . . 70 5 5 TRP CZ2 C 114.7022 . . 71 5 5 TRP CZ3 C 121.7205 . . 72 5 5 TRP CH2 C 124.2634 . . 73 5 5 TRP N N 118.2002 . . 74 6 6 TRP H H 7.3920 . . 75 6 6 TRP HA H 4.1970 . . 76 6 6 TRP HB2 H 3.0102 . . 77 6 6 TRP HB3 H 2.8821 . . 78 6 6 TRP HD1 H 6.9160 . . 79 6 6 TRP HE1 H 10.4023 . . 80 6 6 TRP HE3 H 7.3570 . . 81 6 6 TRP HZ2 H 7.3680 . . 82 6 6 TRP HZ3 H 6.9200 . . 83 6 6 TRP HH2 H 7.0790 . . 84 6 6 TRP CA C 58.0934 . . 85 6 6 TRP CB C 28.7205 . . 86 6 6 TRP CD1 C 127.2572 . . 87 6 6 TRP CE3 C 120.8324 . . 88 6 6 TRP CZ2 C 114.7185 . . 89 6 6 TRP CZ3 C 118.3595 . . 90 6 6 TRP CH2 C 124.1484 . . 91 6 6 TRP N N 120.1857 . . 92 6 6 TRP NE1 N 130.6645 . . 93 7 7 TRP H H 7.0617 . . 94 7 7 TRP HA H 4.1735 . . 95 7 7 TRP HB2 H 2.9917 . . 96 7 7 TRP HB3 H 2.7308 . . 97 7 7 TRP HD1 H 6.7720 . . 98 7 7 TRP HE1 H 10.2595 . . 99 7 7 TRP HE3 H 7.2820 . . 100 7 7 TRP HZ2 H 7.3350 . . 101 7 7 TRP HZ3 H 6.9310 . . 102 7 7 TRP HH2 H 7.0970 . . 103 7 7 TRP CA C 58.0934 . . 104 7 7 TRP CB C 29.0669 . . 105 7 7 TRP CD1 C 126.9789 . . 106 7 7 TRP CE3 C 120.7532 . . 107 7 7 TRP CZ2 C 114.5301 . . 108 7 7 TRP CZ3 C 121.7277 . . 109 7 7 TRP CH2 C 124.3566 . . 110 7 7 TRP N N 119.5034 . . 111 7 7 TRP NE1 N 130.1081 . . 112 8 8 LEU H H 7.1477 . . 113 8 8 LEU HA H 4.0250 . . 114 8 8 LEU HB2 H 1.4598 . . 115 8 8 LEU HB3 H 1.4043 . . 116 8 8 LEU HG H 1.2879 . . 117 8 8 LEU HD1 H 0.7873 . . 118 8 8 LEU HD2 H 0.7527 . . 119 8 8 LEU CA C 55.1723 . . 120 8 8 LEU CB C 42.5530 . . 121 8 8 LEU CG C 27.1865 . . 122 8 8 LEU CD1 C 25.6538 . . 123 8 8 LEU CD2 C 23.7515 . . 124 8 8 LEU N N 120.0907 . . 125 9 9 NH2 N N 104.4429 . . 126 9 9 NH2 HN1 H 7.0290 . . 127 9 9 NH2 HN2 H 6.8710 . . stop_ save_