data_50019 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; CproIAPP in DPC at pH 4.5 ; _BMRB_accession_number 50019 _BMRB_flat_file_name bmr50019.str _Entry_type original _Submission_date 2019-09-17 _Accession_date 2019-09-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Carboxy-terminal pro-peptide segment of pro-Islet Amyloid Polypeptide in DPC Micelles at pH 4.5' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 DeLisle Charles F. . 2 Alexander Malooley L. . 3 Banerjee Indrani . . 4 Lorieau Justin 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 2020-10-23 update BMRB 'update entry citation' 2020-03-03 original author 'original release' stop_ _Original_release_date 2019-09-18 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Pro-Islet Amyloid Polypeptide in Micelles Contains a Helical Prohormone Segment ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32077246 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 DeLisle Charles F. . 2 Malooley Alexander L. . 3 Banerjee Indrani . . 4 Lorieau Justin L. . stop_ _Journal_abbreviation 'FEBS J.' _Journal_volume 287 _Journal_issue 20 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4440 _Page_last 4457 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name CproIAPP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CproIAPP $entity_1 stop_ _System_molecular_weight 1870 _System_physical_state native _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 CproIAPP _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence ; NAVEVLKREPLNYLPL ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 ALA 3 VAL 4 GLU 5 VAL 6 LEU 7 LYS 8 ARG 9 GLU 10 PRO 11 LEU 12 ASN 13 TYR 14 LEU 15 PRO 16 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _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_1 _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 . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM 'natural abundance' DPC 200 mM '[U-100% 2H]' 'sodium acetate' 30 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.03 '% w/w' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 750 _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 4.5 . pH pressure 1 . atm temperature 305 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 TOCSY' '2D 1H-1H NOESY' 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 CproIAPP _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 ASN H H 7.374 0.020 1 2 1 1 ASN HA H 4.691 0.020 1 3 1 1 ASN HB2 H 3.196 0.020 . 4 1 1 ASN HB3 H 3.196 0.020 . 5 2 2 ALA H H 9.294 0.020 1 6 2 2 ALA HA H 4.158 0.020 1 7 2 2 ALA HB H 1.455 0.020 1 8 3 3 VAL H H 8.088 0.020 1 9 3 3 VAL HA H 3.732 0.020 1 10 3 3 VAL HB H 2.136 0.020 1 11 3 3 VAL HG1 H 1.024 0.020 . 12 3 3 VAL HG2 H 0.956 0.020 . 13 4 4 GLU H H 7.869 0.020 1 14 4 4 GLU HA H 4.061 0.020 1 15 4 4 GLU HB2 H 2.078 0.020 . 16 4 4 GLU HB3 H 2.078 0.020 . 17 4 4 GLU HG2 H 2.391 0.020 . 18 4 4 GLU HG3 H 2.346 0.020 . 19 5 5 VAL H H 7.714 0.020 1 20 5 5 VAL HA H 3.791 0.020 1 21 5 5 VAL HB H 2.162 0.020 1 22 5 5 VAL HG1 H 0.943 0.020 . 23 5 5 VAL HG2 H 1.036 0.020 . 24 6 6 LEU H H 7.977 0.020 1 25 6 6 LEU HA H 4.020 0.020 1 26 6 6 LEU HB2 H 1.783 0.020 . 27 6 6 LEU HB3 H 1.783 0.020 . 28 6 6 LEU HG H 1.588 0.020 1 29 6 6 LEU HD1 H 0.919 0.020 . 30 6 6 LEU HD2 H 0.875 0.020 . 31 7 7 LYS H H 7.899 0.020 1 32 7 7 LYS HA H 4.117 0.020 1 33 7 7 LYS HB2 H 1.885 0.020 . 34 7 7 LYS HB3 H 1.833 0.020 . 35 7 7 LYS HG2 H 1.417 0.020 . 36 7 7 LYS HG3 H 1.417 0.020 . 37 7 7 LYS HD2 H 1.597 0.020 . 38 7 7 LYS HD3 H 1.597 0.020 . 39 7 7 LYS HE2 H 2.915 0.020 . 40 7 7 LYS HE3 H 2.915 0.020 . 41 7 7 LYS HZ H 7.687 0.020 1 42 8 8 ARG H H 7.664 0.020 1 43 8 8 ARG HA H 4.351 0.020 1 44 8 8 ARG HB2 H 1.925 0.020 . 45 8 8 ARG HB3 H 1.861 0.020 . 46 8 8 ARG HG2 H 1.744 0.020 . 47 8 8 ARG HG3 H 1.689 0.020 . 48 8 8 ARG HD2 H 3.193 0.020 . 49 8 8 ARG HD3 H 3.194 0.020 . 50 8 8 ARG HE H 7.374 0.020 1 51 9 9 GLU H H 8.008 0.020 1 52 9 9 GLU HA H 4.623 0.020 1 53 9 9 GLU HB2 H 2.089 0.020 . 54 9 9 GLU HB3 H 2.089 0.020 . 55 9 9 GLU HG2 H 2.387 0.020 . 56 9 9 GLU HG3 H 2.387 0.020 . 57 10 10 PRO HA H 4.016 0.020 . 58 10 10 PRO HG2 H 2.011 0.020 . 59 10 10 PRO HG3 H 2.082 0.020 . 60 10 10 PRO HD2 H 3.779 0.020 . 61 10 10 PRO HD3 H 3.689 0.020 . 62 11 11 LEU H H 8.153 0.020 1 63 11 11 LEU HA H 4.093 0.020 1 64 11 11 LEU HB2 H 1.737 0.020 . 65 11 11 LEU HB3 H 1.575 0.020 . 66 11 11 LEU HD1 H 0.953 0.020 . 67 11 11 LEU HD2 H 0.879 0.020 . 68 12 12 ASN H H 8.162 0.020 1 69 12 12 ASN HA H 4.541 0.020 1 70 12 12 ASN HB2 H 2.718 0.020 . 71 12 12 ASN HB3 H 2.660 0.020 . 72 12 12 ASN HD21 H 7.468 0.020 . 73 12 12 ASN HD22 H 7.466 0.020 . 74 13 13 TYR H H 7.684 0.020 1 75 13 13 TYR HA H 4.464 0.020 1 76 13 13 TYR HB2 H 3.091 0.020 . 77 13 13 TYR HB3 H 2.918 0.020 . 78 13 13 TYR HD1 H 7.096 0.020 . 79 13 13 TYR HD2 H 7.096 0.020 . 80 13 13 TYR HE1 H 6.820 0.020 . 81 13 13 TYR HE2 H 6.820 0.020 . 82 14 14 LEU H H 7.624 0.020 1 83 14 14 LEU HA H 4.583 0.020 1 84 14 14 LEU HB2 H 1.746 0.020 . 85 14 14 LEU HB3 H 1.746 0.020 . 86 14 14 LEU HG H 1.418 0.020 1 87 14 14 LEU HD1 H 0.949 0.020 . 88 14 14 LEU HD2 H 0.918 0.020 . 89 15 15 PRO HA H 4.669 0.020 . 90 15 15 PRO HB2 H 2.208 0.020 . 91 15 15 PRO HB3 H 2.202 0.020 . 92 15 15 PRO HG2 H 1.966 0.020 . 93 15 15 PRO HG3 H 2.051 0.020 . 94 15 15 PRO HD2 H 3.807 0.020 . 95 15 15 PRO HD3 H 3.442 0.020 . 96 16 16 LEU H H 7.531 0.020 1 97 16 16 LEU HA H 4.302 0.020 1 98 16 16 LEU HB2 H 1.591 0.020 . 99 16 16 LEU HB3 H 1.583 0.020 . 100 16 16 LEU HG H 1.590 0.020 1 101 16 16 LEU HD1 H 0.914 0.020 . 102 16 16 LEU HD2 H 0.876 0.020 . stop_ save_