data_5454 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure and dynamics of motilin in isotropic phospholipid bicellar solution ; _BMRB_accession_number 5454 _BMRB_flat_file_name bmr5454.str _Entry_type original _Submission_date 2002-07-03 _Accession_date 2002-07-03 _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 Andersson August . . 2 Maler Lena . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 123 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-11-06 original author . stop_ _Original_release_date 2002-11-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR solution structure and dynamics of motilin in isotropic phospholipid bicellar solution ; _Citation_status published _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 Andersson August . . 2 Maler Lena . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 24 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 103 _Page_last 112 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_system_motilin _Saveframe_category molecular_system _Mol_system_name motilin _Abbreviation_common motilin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'motilin subunit 1' $motilin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'peptide hormone' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_motilin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common motilin _Abbreviation_common motilin _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; FVPIFTYGELQRMQEKERNK GQ ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 VAL 3 PRO 4 ILE 5 PHE 6 THR 7 TYR 8 GLY 9 GLU 10 LEU 11 GLN 12 ARG 13 MET 14 GLN 15 GLU 16 LYS 17 GLU 18 ARG 19 ASN 20 LYS 21 GLY 22 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 754 motilin 100.00 22 100.00 100.00 4.75e-06 PDB 1LBJ "Nmr Solution Structure Of Motilin In Phospholipid Bicellar Solution" 100.00 22 100.00 100.00 4.75e-06 EMBL CAA33448 "motinlin [Homo sapiens]" 100.00 115 100.00 100.00 1.64e-06 EMBL CAA68690 "unnamed protein product [Homo sapiens]" 100.00 115 100.00 100.00 1.64e-06 GB AAA59860 "motilin [Homo sapiens]" 100.00 115 100.00 100.00 1.64e-06 GB AAH69675 "Motilin [Homo sapiens]" 100.00 115 100.00 100.00 1.57e-06 GB AAI12315 "Motilin [Homo sapiens]" 100.00 115 100.00 100.00 1.57e-06 GB AAI43982 "Unknown (protein for MGC:177516) [Homo sapiens]" 100.00 108 100.00 100.00 1.59e-06 GB AAY53628 "gastrin-related protein [Sus scrofa]" 100.00 52 100.00 100.00 3.37e-07 REF NP_001035198 "promotilin isoform 2 preproprotein [Homo sapiens]" 100.00 114 100.00 100.00 1.82e-06 REF NP_001171627 "promotilin isoform 3 preproprotein [Homo sapiens]" 100.00 108 100.00 100.00 1.69e-06 REF NP_002409 "promotilin isoform 1 preproprotein [Homo sapiens]" 100.00 115 100.00 100.00 1.64e-06 REF XP_002816813 "PREDICTED: promotilin isoform X3 [Pongo abelii]" 100.00 108 100.00 100.00 1.33e-06 REF XP_002816814 "PREDICTED: promotilin isoform X1 [Pongo abelii]" 100.00 115 100.00 100.00 1.39e-06 SP P01307 "RecName: Full=Promotilin; Contains: RecName: Full=Motilin; Contains: RecName: Full=Motilin-associated peptide; Short=MAP; Flags" 100.00 119 100.00 100.00 1.14e-06 SP P12872 "RecName: Full=Promotilin; Contains: RecName: Full=Motilin; Contains: RecName: Full=Motilin-associated peptide; Short=MAP; Flags" 100.00 115 100.00 100.00 1.64e-06 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $motilin Human 9606 Eukaryota Metazoa Homo sapiens 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 $motilin 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type bicell _Details ; Bicelles were composed of DMPC+DMPG and DHPC in a ratio of the long-chained lipids (DMPC, DMPG) to DHPC of q=0.5. 30% of the long-chained lipids were DMPG. The total amount of lipids was 15 w/v%. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $motilin 3 mM . DMPG 24 mM . DMPC 74 mM . DHPC 192 mM . stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version 97.0 loop_ _Task assignments stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _Sample_label . save_ save_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 0.2 n/a temperature 310 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'motilin subunit 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 PHE HA H 4.32 0.02 1 2 . 1 PHE HB2 H 3.12 0.02 2 3 . 1 PHE HB3 H 3.22 0.02 2 4 . 1 PHE HD1 H 7.26 0.02 4 5 . 2 VAL H H 8.04 0.02 1 6 . 2 VAL HA H 4.32 0.02 1 7 . 2 VAL HB H 1.95 0.02 1 8 . 2 VAL HG1 H 0.86 0.02 1 9 . 2 VAL HG2 H 0.86 0.02 1 10 . 3 PRO HA H 4.36 0.02 1 11 . 3 PRO HB2 H 1.87 0.02 2 12 . 3 PRO HB3 H 2.13 0.02 2 13 . 3 PRO HG2 H 1.96 0.02 2 14 . 3 PRO HD2 H 3.59 0.02 2 15 . 3 PRO HD3 H 3.67 0.02 2 16 . 4 ILE H H 7.79 0.02 1 17 . 4 ILE HA H 3.99 0.02 1 18 . 4 ILE HB H 1.71 0.02 1 19 . 4 ILE HG12 H 1.07 0.02 2 20 . 4 ILE HG13 H 1.35 0.02 2 21 . 4 ILE HG2 H 0.77 0.02 4 22 . 4 ILE HD1 H 0.71 0.02 4 23 . 5 PHE H H 7.83 0.02 1 24 . 5 PHE HA H 4.80 0.02 1 25 . 5 PHE HB2 H 2.94 0.02 2 26 . 5 PHE HB3 H 3.14 0.02 2 27 . 5 PHE HD1 H 7.19 0.02 4 28 . 5 PHE HE1 H 7.22 0.02 4 29 . 5 PHE HZ H 7.29 0.02 4 30 . 6 THR H H 7.74 0.02 1 31 . 6 THR HA H 4.41 0.02 1 32 . 6 THR HB H 4.32 0.02 1 33 . 6 THR HG2 H 1.13 0.02 1 34 . 7 TYR H H 8.45 0.02 1 35 . 7 TYR HA H 4.33 0.02 1 36 . 7 TYR HB2 H 3.03 0.02 2 37 . 7 TYR HD1 H 6.77 0.02 4 38 . 7 TYR HE1 H 7.08 0.02 4 39 . 8 GLY H H 8.50 0.02 1 40 . 8 GLY HA2 H 3.81 0.02 2 41 . 8 GLY HA3 H 3.88 0.02 2 42 . 9 GLU H H 7.93 0.02 1 43 . 9 GLU HA H 4.11 0.02 2 44 . 9 GLU HB2 H 2.03 0.02 2 45 . 9 GLU HB3 H 2.08 0.02 2 46 . 9 GLU HG2 H 2.35 0.02 2 47 . 10 LEU H H 7.96 0.02 1 48 . 10 LEU HA H 4.09 0.02 2 49 . 10 LEU HB2 H 1.59 0.02 2 50 . 10 LEU HB3 H 1.69 0.02 2 51 . 10 LEU HD1 H 0.82 0.02 2 52 . 10 LEU HD2 H 0.88 0.02 2 53 . 11 GLN H H 8.08 0.02 1 54 . 11 GLN HA H 4.05 0.02 1 55 . 11 GLN HB2 H 2.03 0.02 2 56 . 11 GLN HB3 H 2.22 0.02 2 57 . 11 GLN HG2 H 2.27 0.02 2 58 . 11 GLN HE21 H 6.74 0.02 2 59 . 11 GLN HE22 H 7.26 0.02 2 60 . 12 ARG H H 7.88 0.02 1 61 . 12 ARG HA H 4.14 0.02 1 62 . 12 ARG HB2 H 1.84 0.02 2 63 . 12 ARG HG2 H 1.60 0.02 2 64 . 12 ARG HG3 H 1.70 0.02 2 65 . 12 ARG HD2 H 3.18 0.02 2 66 . 12 ARG HE H 7.31 0.02 1 67 . 13 MET H H 8.01 0.02 1 68 . 13 MET HA H 4.22 0.02 1 69 . 13 MET HB2 H 2.11 0.02 2 70 . 13 MET HG2 H 2.54 0.02 2 71 . 13 MET HG3 H 2.65 0.02 2 72 . 14 GLN H H 8.04 0.02 1 73 . 14 GLN HA H 4.16 0.02 1 74 . 14 GLN HB2 H 1.96 0.02 2 75 . 14 GLN HB3 H 2.10 0.02 2 76 . 14 GLN HG2 H 2.30 0.02 2 77 . 14 GLN HG3 H 2.41 0.02 2 78 . 14 GLN HE21 H 6.73 0.02 2 79 . 14 GLN HE22 H 7.31 0.02 2 80 . 15 GLU H H 8.06 0.02 1 81 . 15 GLU HA H 4.12 0.02 1 82 . 15 GLU HB2 H 2.04 0.02 2 83 . 15 GLU HG2 H 2.31 0.02 2 84 . 16 LYS H H 8.00 0.02 1 85 . 16 LYS HA H 4.18 0.02 1 86 . 16 LYS HB2 H 1.83 0.02 2 87 . 16 LYS HG2 H 1.42 0.02 2 88 . 16 LYS HG3 H 1.48 0.02 2 89 . 16 LYS HD2 H 1.66 0.02 2 90 . 16 LYS HE2 H 2.96 0.02 2 91 . 16 LYS HZ H 7.42 0.02 1 92 . 17 GLU H H 8.05 0.02 1 93 . 17 GLU HA H 4.20 0.02 1 94 . 18 ARG H H 8.02 0.02 1 95 . 18 ARG HA H 4.22 0.02 1 96 . 18 ARG HB2 H 1.77 0.02 2 97 . 18 ARG HB3 H 1.83 0.02 2 98 . 18 ARG HG2 H 1.60 0.02 2 99 . 18 ARG HG3 H 1.66 0.02 2 100 . 18 ARG HD2 H 3.17 0.02 2 101 . 18 ARG HE H 7.23 0.02 1 102 . 19 ASN H H 8.21 0.02 1 103 . 19 ASN HA H 4.70 0.02 1 104 . 19 ASN HB2 H 2.73 0.02 2 105 . 19 ASN HB3 H 2.83 0.02 2 106 . 19 ASN HD21 H 6.85 0.02 2 107 . 19 ASN HD22 H 7.53 0.02 2 108 . 20 LYS H H 8.10 0.02 1 109 . 20 LYS HA H 4.26 0.02 1 110 . 20 LYS HB2 H 1.77 0.02 2 111 . 20 LYS HB3 H 1.86 0.02 2 112 . 20 LYS HG2 H 1.39 0.02 2 113 . 20 LYS HG3 H 1.45 0.02 2 114 . 20 LYS HD2 H 1.66 0.02 2 115 . 20 LYS HE2 H 2.97 0.02 2 116 . 20 LYS HZ H 7.42 0.02 1 117 . 21 GLY H H 8.33 0.02 1 118 . 21 GLY HA2 H 3.91 0.02 2 119 . 22 GLN H H 7.75 0.02 1 120 . 22 GLN HA H 4.16 0.02 1 121 . 22 GLN HB2 H 1.90 0.02 4 122 . 22 GLN HB3 H 2.09 0.02 4 123 . 22 GLN HG2 H 2.25 0.02 4 stop_ loop_ _Atom_shift_assign_ID_ambiguity 22 '22,22,21,21,21' '29,28,27' '38,37' '123,122,121' stop_ save_