data_21079 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Influenza Hemagglutinin Peptide ; _BMRB_accession_number 21079 _BMRB_flat_file_name bmr21079.str _Entry_type new _Submission_date 2017-07-03 _Accession_date 2017-07-06 _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 Caffrey Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 78 "13C chemical shifts" 51 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-10 original BMRB . stop_ _Original_release_date 2017-07-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Influenza Hemagglutinin Peptide ; _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 Caffrey Michael . . stop_ _Journal_abbreviation JBC _Journal_volume . _Journal_issue . _Journal_CSD . _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 'Influenza Hemagglutinin Peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Influenza Hemagglutinin Peptide' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 2020.262 _Mol_thiol_state 'not present' loop_ _Biological_function 'viral entry' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence ; WSYNAELLVAMENQHTI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 TRP 2 2 SER 3 3 TYR 4 4 ASN 5 5 ALA 6 6 GLU 7 7 LEU 8 8 LEU 9 9 VAL 10 10 ALA 11 11 MET 12 12 GLU 13 13 ASN 14 14 GLN 15 15 HIS 16 16 THR 17 17 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_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 . . . . . . 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 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '40% d-TFE added as co-solvent' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM . . 'natural abundance' 'sodium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 150 mM . . 'natural abundance' D2O . % 10 100 'natural abundance' TFE 40 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Zhengrong and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Zhengrong and Bax' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_UIC_900 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_1H-1H_NOESY_3 _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 pH 7.5 . pH temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 water C 13 protons ppm 4.77 na indirect . . . 0.251449530 water H 1 protons ppm 4.77 internal direct . . . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRDraw stop_ loop_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Influenza Hemagglutinin Peptide' _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 4.80 0.02 1 2 1 1 TRP HB2 H 3.33 0.02 2 3 1 1 TRP HB3 H 3.21 0.02 2 4 1 1 TRP CA C 55.84 0.08 1 5 1 1 TRP CB C 29.74 0.08 1 6 2 2 SER HA H 4.45 0.02 1 7 2 2 SER HB2 H 3.80 0.02 2 8 2 2 SER HB3 H 3.72 0.02 2 9 2 2 SER CA C 57.23 0.08 1 10 2 2 SER CB C 63.70 0.08 1 11 3 3 TYR HA H 4.47 0.02 1 12 3 3 TYR HB2 H 3.06 0.02 2 13 3 3 TYR HB3 H 2.95 0.02 2 14 3 3 TYR CA C 57.98 0.08 1 15 3 3 TYR CB C 38.13 0.08 1 16 4 4 ASN HA H 4.76 0.02 1 17 4 4 ASN HB2 H 2.91 0.02 2 18 4 4 ASN HB3 H 2.85 0.02 2 19 4 4 ASN CA C 53.84 0.08 1 20 4 4 ASN CB C 38.84 0.08 1 21 5 5 ALA H H 8.20 0.02 1 22 5 5 ALA HA H 4.10 0.02 1 23 5 5 ALA HB H 1.46 0.02 1 24 5 5 ALA CA C 54.62 0.08 1 25 5 5 ALA CB C 17.65 0.08 1 26 6 6 GLU H H 8.45 0.02 1 27 6 6 GLU HA H 4.00 0.02 1 28 6 6 GLU HB2 H 2.16 0.02 2 29 6 6 GLU HB3 H 2.11 0.02 2 30 6 6 GLU HG2 H 2.45 0.02 2 31 6 6 GLU HG3 H 2.45 0.02 2 32 6 6 GLU CA C 59.30 0.08 1 33 6 6 GLU CB C 28.76 0.08 1 34 6 6 GLU CG C 36.35 0.08 1 35 7 7 LEU H H 7.73 0.02 1 36 7 7 LEU HA H 4.20 0.02 1 37 7 7 LEU HB2 H 1.90 0.02 2 38 7 7 LEU HB3 H 1.68 0.02 2 39 7 7 LEU HD1 H 0.99 0.02 2 40 7 7 LEU HD2 H 0.95 0.08 2 41 7 7 LEU HG H 1.78 0.02 1 42 7 7 LEU CA C 56.85 0.08 1 43 7 7 LEU CB C 41.04 0.08 1 44 7 7 LEU CD1 C 23.37 0.08 2 45 7 7 LEU CD2 C 24.27 0.08 2 46 7 7 LEU CG C 26.65 0.08 1 47 8 8 LEU H H 7.67 0.02 1 48 8 8 LEU HA H 4.15 0.02 1 49 8 8 LEU HB2 H 1.76 0.02 2 50 8 8 LEU HB3 H 1.72 0.02 2 51 8 8 LEU HD1 H 0.94 0.02 2 52 8 8 LEU HD2 H 0.91 0.02 2 53 8 8 LEU HG H 1.71 0.02 1 54 8 8 LEU CA C 57.59 0.08 1 55 8 8 LEU CB C 41.60 0.08 1 56 8 8 LEU CD1 C 23.41 0.08 2 57 8 8 LEU CD2 C 22.48 0.08 2 58 8 8 LEU CG C 26.74 0.08 1 59 9 9 VAL H H 7.96 0.02 1 60 9 9 VAL HA H 3.77 0.02 1 61 9 9 VAL HB H 2.21 0.02 1 62 9 9 VAL HG1 H 1.12 0.02 2 63 9 9 VAL HG2 H 1.01 0.02 2 64 9 9 VAL CA C 65.51 0.08 1 65 9 9 VAL CB C 31.52 0.08 1 66 9 9 VAL CG1 C 21.54 0.08 2 67 9 9 VAL CG2 C 20.51 0.08 2 68 10 10 ALA H H 8.00 0.02 1 69 10 10 ALA HA H 4.20 0.02 1 70 10 10 ALA HB H 1.59 0.02 1 71 10 10 ALA CA C 54.55 0.08 1 72 10 10 ALA CB C 17.32 0.08 1 73 11 11 MET H H 8.40 0.02 1 74 11 11 MET HA H 4.18 0.02 1 75 11 11 MET HB2 H 2.44 0.02 2 76 11 11 MET HB3 H 2.42 0.02 2 77 11 11 MET HE H 2.09 0.02 1 78 11 11 MET HG2 H 2.21 0.02 2 79 11 11 MET HG3 H 2.21 0.02 2 80 11 11 MET CA C 62.73 0.08 1 81 11 11 MET CB C 33.30 0.08 1 82 11 11 MET CE C 15.96 0.08 1 83 11 11 MET CG C 29.32 0.08 1 84 12 12 GLU H H 8.27 0.02 1 85 12 12 GLU HA H 4.27 0.02 1 86 12 12 GLU HB2 H 2.20 0.02 2 87 12 12 GLU HB3 H 2.14 0.02 2 88 12 12 GLU HG2 H 2.45 0.02 2 89 12 12 GLU HG3 H 2.38 0.02 2 90 12 12 GLU CA C 57.65 0.08 1 91 12 12 GLU CB C 28.62 0.08 1 92 12 12 GLU CG C 35.79 0.08 1 93 13 13 ASN H H 8.11 0.02 1 94 13 13 ASN HA H 4.32 0.02 1 95 13 13 ASN HB2 H 2.90 0.02 2 96 13 13 ASN HB3 H 2.81 0.02 2 97 13 13 ASN CA C 56.26 0.08 1 98 13 13 ASN CB C 37.99 0.08 1 99 14 14 GLN H H 8.00 0.02 1 100 14 14 GLN HA H 4.23 0.02 1 101 14 14 GLN HB2 H 2.33 0.02 2 102 14 14 GLN HB3 H 2.19 0.02 2 103 14 14 GLN HG2 H 2.83 0.02 2 104 14 14 GLN HG3 H 2.63 0.02 2 105 14 14 GLN CA C 57.91 0.08 1 106 14 14 GLN CB C 32.41 0.08 1 107 14 14 GLN CG C 31.94 0.08 1 108 15 15 HIS HA H 4.66 0.02 1 109 15 15 HIS HB2 H 3.27 0.02 2 110 15 15 HIS HB3 H 3.27 0.02 2 111 15 15 HIS CA C 53.19 0.08 1 112 15 15 HIS CB C 31.10 0.08 1 113 16 16 THR HA H 4.46 0.02 1 114 16 16 THR HB H 4.39 0.02 1 115 16 16 THR HG2 H 1.26 0.02 1 116 16 16 THR CA C 61.40 0.08 1 117 16 16 THR CB C 69.68 0.08 1 118 16 16 THR CG2 C 20.79 0.08 1 119 17 17 ILE HA H 4.06 0.02 1 120 17 17 ILE HB H 1.92 0.02 1 121 17 17 ILE HD1 H 0.95 0.02 1 122 17 17 ILE HG12 H 1.57 0.02 2 123 17 17 ILE HG13 H 1.19 0.02 2 124 17 17 ILE HG2 H 0.98 0.02 1 125 17 17 ILE CA C 56.88 0.08 1 126 17 17 ILE CB C 39.35 0.08 1 127 17 17 ILE CD1 C 12.97 0.08 1 128 17 17 ILE CG1 C 26.75 0.08 1 129 17 17 ILE CG2 C 17.45 0.08 1 stop_ save_