data_30059 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structures of hylin-a1 analogs: Hylin-D ; _BMRB_accession_number 30059 _BMRB_flat_file_name bmr30059.str _Entry_type original _Submission_date 2016-04-05 _Accession_date 2016-04-05 _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 'Crusca Jr.' Edson . . 2 Matos Carolina O. . 3 Liao Luciano M. . 4 Oliveira Aline L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-04-06 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 30057 'hylin-a1 analogs: Hylin-Ac' 30060 'hylin-a1 analogs: Hylin-K' stop_ _Original_release_date 2016-04-19 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structures and molecular dynamics simulation of hylin-a1 analogs bound to dodecylphosphocholine micelles. ; _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 'Crusca Jr.' E. . . 2 Camara A. . . 3 Matos C. O. . 4 Marchetto R. . . 5 Cilli E. M. . 6 Liao L. M. . 7 'de Oliveira,' A.L. . . 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 Hylin-D _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 Hylin-D _Molecular_mass 2053.513 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; DIFGAIWPLALGALKNLIKX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASP 2 2 ILE 3 3 PHE 4 4 GLY 5 5 ALA 6 6 ILE 7 7 TRP 8 8 PRO 9 9 LEU 10 10 ALA 11 11 LEU 12 12 GLY 13 13 ALA 14 14 LEU 15 15 LYS 16 16 ASN 17 17 LEU 18 18 ILE 19 19 LYS 20 20 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 'Spotted tree frog' 279985 Eukaryota Metazoa Hypsiboas albopunctatus 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 '100 mM [U-100% 2H] DPC-d38, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 100 mM '[U-100% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRVIEW _Version . loop_ _Task 'structure solution' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'SCHWIETERS, KUSZEWSKI, TJANDRA AND CLORE' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'PBS buffer' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . 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 TSP H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 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_ _Software_label $software_2 stop_ loop_ _Experiment_label '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 2 2 ILE H H 8.5000 . 1 2 2 2 ILE HA H 4.0000 . 1 3 2 2 ILE HB H 1.8700 . 1 4 2 2 ILE HG12 H 1.1500 . 1 5 2 2 ILE HG13 H 1.5100 . 1 6 2 2 ILE HG2 H 0.9000 . 1 7 2 2 ILE HD1 H 0.7500 . 1 8 3 3 PHE H H 8.6200 . 1 9 3 3 PHE HA H 4.3200 . 1 10 3 3 PHE HB2 H 3.2200 . 2 11 3 3 PHE HB3 H 3.2200 . 2 12 3 3 PHE HD1 H 7.1900 . 3 13 3 3 PHE HD2 H 7.1900 . 3 14 3 3 PHE HE1 H 7.3100 . 3 15 3 3 PHE HE2 H 7.3100 . 3 16 3 3 PHE HZ H 7.0500 . 1 17 4 4 GLY H H 8.5100 . 1 18 4 4 GLY HA2 H 3.9200 . 2 19 4 4 GLY HA3 H 3.9200 . 2 20 5 5 ALA H H 7.8900 . 1 21 5 5 ALA HA H 4.4000 . 1 22 5 5 ALA HB H 1.5400 . 1 23 6 6 ILE H H 7.9200 . 1 24 6 6 ILE HA H 4.1100 . 1 25 6 6 ILE HB H 1.9600 . 1 26 6 6 ILE HG12 H 1.3000 . 1 27 6 6 ILE HG13 H 0.9300 . 1 28 7 7 TRP H H 8.4000 . 1 29 7 7 TRP HA H 4.6300 . 1 30 7 7 TRP HB2 H 3.2200 . 2 31 7 7 TRP HB3 H 3.2200 . 2 32 7 7 TRP HD1 H 7.1900 . 1 33 7 7 TRP HE1 H 10.6500 . 1 34 7 7 TRP HE3 H 7.3800 . 1 35 7 7 TRP HZ2 H 7.4500 . 1 36 7 7 TRP HZ3 H 6.9100 . 1 37 7 7 TRP HH2 H 7.0500 . 1 38 8 8 PRO HA H 4.1080 . 1 39 8 8 PRO HB2 H 2.2590 . 2 40 8 8 PRO HB3 H 2.2590 . 2 41 8 8 PRO HG2 H 1.9800 . 2 42 8 8 PRO HD2 H 3.6110 . 2 43 9 9 LEU H H 7.0230 . 1 44 9 9 LEU HA H 4.1930 . 1 45 9 9 LEU HB2 H 2.0000 . 2 46 9 9 LEU HG H 1.6000 . 1 47 9 9 LEU HD1 H 0.9500 . 2 48 9 9 LEU HD2 H 0.9800 . 2 49 10 10 ALA H H 8.3500 . 1 50 10 10 ALA HA H 3.9600 . 1 51 10 10 ALA HB H 1.4000 . 1 52 11 11 LEU H H 8.4400 . 1 53 11 11 LEU HA H 3.8400 . 1 54 11 11 LEU HB2 H 1.4300 . 2 55 11 11 LEU HB3 H 1.1700 . 2 56 11 11 LEU HG H 1.3600 . 1 57 11 11 LEU HD1 H 0.8000 . 2 58 12 12 GLY H H 7.8810 . 1 59 12 12 GLY HA2 H 3.9000 . 2 60 12 12 GLY HA3 H 3.7660 . 2 61 13 13 ALA H H 7.8700 . 1 62 13 13 ALA HA H 4.2900 . 1 63 13 13 ALA HB H 1.5230 . 1 64 14 14 LEU H H 8.3100 . 1 65 14 14 LEU HA H 4.0600 . 1 66 14 14 LEU HB2 H 1.8300 . 2 67 14 14 LEU HG H 1.6800 . 1 68 14 14 LEU HD1 H 0.9000 . 2 69 15 15 LYS H H 8.4000 . 1 70 15 15 LYS HA H 3.8500 . 1 71 15 15 LYS HB2 H 1.9100 . 2 72 15 15 LYS HB3 H 1.7000 . 2 73 15 15 LYS HG2 H 1.4300 . 2 74 15 15 LYS HD2 H 1.6900 . 2 75 15 15 LYS HE2 H 2.9100 . 2 76 16 16 ASN H H 7.7600 . 1 77 16 16 ASN HA H 4.4900 . 1 78 16 16 ASN HB2 H 2.9200 . 2 79 16 16 ASN HB3 H 2.8600 . 2 80 16 16 ASN HD21 H 7.8100 . 2 81 16 16 ASN HD22 H 6.9400 . 2 82 17 17 LEU H H 8.0100 . 1 83 17 17 LEU HA H 4.1800 . 1 84 17 17 LEU HB2 H 1.8000 . 2 85 17 17 LEU HG H 1.3300 . 1 86 17 17 LEU HD1 H 0.9600 . 2 87 17 17 LEU HD2 H 0.9800 . 2 88 18 18 ILE H H 7.8000 . 1 89 18 18 ILE HA H 3.9000 . 1 90 18 18 ILE HB H 1.9800 . 1 91 18 18 ILE HG12 H 0.9600 . 1 92 18 18 ILE HG13 H 1.3000 . 1 93 18 18 ILE HG2 H 0.0000 . 1 94 18 18 ILE HD1 H 0.8700 . 1 95 19 19 LYS H H 7.7780 . 1 96 19 19 LYS HA H 4.1370 . 1 97 19 19 LYS HB2 H 1.9100 . 2 98 19 19 LYS HB3 H 1.7100 . 2 99 19 19 LYS HG2 H 1.5300 . 2 100 19 19 LYS HD2 H 1.6000 . 2 101 19 19 LYS HE2 H 3.0100 . 2 102 19 19 LYS HZ H 7.2100 . 1 stop_ save_