data_18940 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the S2 neuropeptide from the starfish Asterias rubens. ; _BMRB_accession_number 18940 _BMRB_flat_file_name bmr18940.str _Entry_type original _Submission_date 2013-01-06 _Accession_date 2013-01-06 _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 Jones Christopher . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-22 original author . stop_ _Original_release_date 2014-04-22 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural analysis of the starfish SALMFamide neuropeptides S1 and S2: the N-terminal region of S2 facilitates self-association.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24200677 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Otara Claire B. . 2 Jones Christopher E. . 3 Younan Nadine D. . 4 Viles John H. . 5 Elphick Maurice R. . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_name_full 'Biochimica et biophysica acta' _Journal_volume 1844 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 358 _Page_last 365 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name S2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label S2 $S2 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_S2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S2 _Molecular_mass 1276.365 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence SGPYSFNSGLTF loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 GLY 3 3 PRO 4 4 TYR 5 5 SER 6 6 PHE 7 7 ASN 8 8 SER 9 9 GLY 10 10 LEU 11 11 THR 12 12 PHE 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 $S2 'European starfish' 7604 Eukaryota Metazoa Asterias rubens 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 $S2 '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 $S2 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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 pH 5.6 . pH pressure 1 . atm temperature 303 . 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 H 1 protons ppm 4.7 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_ _Experiment_label '2D 1H-1H TOCSY' 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 S2 _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 SER HA H 4.192 0.020 1 2 1 1 SER HB2 H 4.007 0.020 2 3 1 1 SER HB3 H 3.976 0.020 2 4 2 2 GLY H H 8.542 0.020 1 5 2 2 GLY HA2 H 4.145 0.020 2 6 2 2 GLY HA3 H 4.145 0.020 2 7 3 3 PRO HA H 4.351 0.020 1 8 3 3 PRO HB2 H 1.931 0.020 2 9 3 3 PRO HB3 H 2.146 0.020 2 10 3 3 PRO HG2 H 1.784 0.020 2 11 3 3 PRO HG3 H 1.716 0.020 2 12 3 3 PRO HD2 H 3.556 0.020 2 13 3 3 PRO HD3 H 3.556 0.020 2 14 4 4 TYR H H 8.151 0.020 1 15 4 4 TYR HA H 4.554 0.020 1 16 4 4 TYR HB2 H 2.903 0.020 2 17 4 4 TYR HB3 H 2.974 0.020 2 18 4 4 TYR HD1 H 7.079 0.020 1 19 4 4 TYR HD2 H 7.079 0.020 1 20 4 4 TYR HE1 H 6.808 0.020 1 21 4 4 TYR HE2 H 6.808 0.020 1 22 5 5 SER H H 7.952 0.020 1 23 5 5 SER HA H 4.363 0.020 1 24 5 5 SER HB2 H 3.718 0.020 2 25 5 5 SER HB3 H 3.718 0.020 2 26 6 6 PHE H H 8.100 0.020 1 27 6 6 PHE HA H 4.567 0.020 1 28 6 6 PHE HB2 H 3.096 0.020 2 29 6 6 PHE HB3 H 3.035 0.020 2 30 6 6 PHE HD1 H 7.245 0.020 1 31 6 6 PHE HD2 H 7.245 0.020 1 32 6 6 PHE HE1 H 7.342 0.020 1 33 6 6 PHE HE2 H 7.342 0.020 1 34 6 6 PHE HZ H 7.284 0.020 1 35 7 7 ASN H H 8.266 0.020 1 36 7 7 ASN HA H 4.661 0.020 1 37 7 7 ASN HB2 H 2.772 0.020 2 38 7 7 ASN HB3 H 2.667 0.020 2 39 7 7 ASN HD21 H 6.828 0.020 2 40 7 7 ASN HD22 H 7.502 0.020 2 41 8 8 SER H H 8.190 0.020 1 42 8 8 SER HA H 4.332 0.020 1 43 8 8 SER HB2 H 3.898 0.020 2 44 8 8 SER HB3 H 3.855 0.020 2 45 9 9 GLY H H 8.330 0.020 1 46 9 9 GLY HA2 H 3.931 0.020 2 47 9 9 GLY HA3 H 3.931 0.020 2 48 10 10 LEU H H 7.921 0.020 1 49 10 10 LEU HA H 4.350 0.020 1 50 10 10 LEU HB2 H 1.575 0.020 2 51 10 10 LEU HB3 H 1.534 0.020 2 52 10 10 LEU HG H 1.490 0.020 1 53 10 10 LEU HD1 H 0.887 0.020 2 54 10 10 LEU HD2 H 0.837 0.020 2 55 11 11 THR H H 7.963 0.020 1 56 11 11 THR HA H 4.254 0.020 1 57 11 11 THR HB H 4.098 0.020 1 58 11 11 THR HG2 H 1.086 0.020 1 59 12 12 PHE H H 8.094 0.020 1 60 12 12 PHE HA H 4.599 0.020 1 61 12 12 PHE HB2 H 3.145 0.020 2 62 12 12 PHE HB3 H 2.977 0.020 2 63 12 12 PHE HD1 H 7.247 0.020 1 64 12 12 PHE HD2 H 7.247 0.020 1 65 12 12 PHE HE1 H 7.331 0.020 1 66 12 12 PHE HE2 H 7.331 0.020 1 67 12 12 PHE HZ H 7.284 0.020 1 stop_ save_