data_429 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Conformation of the Type I Collagen alpha-1 Chain N-Telopeptide Studied by 1H NMR Spectroscopy ; _BMRB_accession_number 429 _BMRB_flat_file_name bmr429.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-12 _Entry_origination BMRB _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 Otter Albin . . 2 Kotovych George . . 3 Scott Paul G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 9 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-09-28 revision BMRB 'Updating non-standard residue' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Otter, Albin, Kotovych, George, Scott, Paul G., "Solution Conformation of the Type I Collagen alpha-1 Chain N-Telopeptide Studied by 1H NMR Spectroscopy," Biochemistry 28, 8003-8010 (1989). ; _Citation_title ; Solution Conformation of the Type I Collagen alpha-1 Chain N-Telopeptide Studied by 1H NMR Spectroscopy ; _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 Otter Albin . . 2 Kotovych George . . 3 Scott Paul G. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 28 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8003 _Page_last 8010 _Year 1989 _Details . save_ ################################## # Molecular system description # ################################## save_system_collagen _Saveframe_category molecular_system _Mol_system_name collagen _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label collagen $collagen stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_collagen _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common collagen _Name_variant 'type I alpha-1 chain N-telopeptide 1-19' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence XLSYGYDEKSTGISVPGPM loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 PCA 2 2 LEU 3 3 SER 4 4 TYR 5 5 GLY 6 6 TYR 7 7 ASP 8 8 GLU 9 9 LYS 10 10 SER 11 11 THR 12 12 GLY 13 13 ILE 14 14 SER 15 15 VAL 16 16 PRO 17 17 GLY 18 18 PRO 19 19 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-10 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 428 collagen 94.74 19 100.00 100.00 1.33e-02 BMRB 430 collagen 94.74 19 100.00 100.00 1.33e-02 GB AAF79923 "type I collagen alpha 1 precursor [Ovis aries]" 94.74 219 100.00 100.00 4.62e-02 GB AAI05185 "Collagen, type I, alpha 1 [Bos taurus]" 94.74 1463 100.00 100.00 5.71e-02 GB ELR60286 "Collagen alpha-1(I) chain [Bos mutus]" 94.74 1459 100.00 100.00 5.60e-02 PRF 0511257A "collagen alpha1(I) 1-139,pro" 94.74 158 100.00 100.00 2.39e-02 REF NP_001029211 "collagen alpha-1(I) chain precursor [Bos taurus]" 94.74 1463 100.00 100.00 5.71e-02 REF XP_005220543 "PREDICTED: collagen alpha-1(I) chain isoform X1 [Bos taurus]" 94.74 1397 100.00 100.00 6.24e-02 REF XP_005890387 "PREDICTED: collagen alpha-1(I) chain [Bos mutus]" 94.74 1472 100.00 100.00 5.45e-02 REF XP_005964709 "PREDICTED: collagen alpha-1(I) chain-like [Pantholops hodgsonii]" 94.74 1463 100.00 100.00 5.82e-02 REF XP_006041214 "PREDICTED: collagen alpha-1(I) chain-like [Bubalus bubalis]" 94.74 1463 100.00 100.00 5.76e-02 SP P02453 "RecName: Full=Collagen alpha-1(I) chain; AltName: Full=Alpha-1 type I collagen; Flags: Precursor" 94.74 1463 100.00 100.00 5.71e-02 TPG DAA18573 "TPA: collagen alpha-1(I) chain precursor [Bos taurus]" 94.74 1463 100.00 100.00 5.71e-02 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code PCA _PDB_code PCA _Standard_residue_derivative . _Molecular_mass 129.114 _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 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE OE O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT 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 CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $collagen . . . . . . 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 $collagen 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . n/a temperature 295 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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_citation_label _Correction_value_citation_label TMS H . . ppm 0 . . . . . $entry_citation $entry_citation 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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name collagen _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 . 17 GLY H H 8.06 . 1 2 . 17 GLY HA2 H 3.69 . 2 3 . 17 GLY HA3 H 4.08 . 2 4 . 18 PRO HA H 4.54 . 1 5 . 18 PRO HB2 H 2.34 . 2 6 . 18 PRO HB3 H 2.14 . 2 7 . 18 PRO HD2 H 3.46 . 2 8 . 18 PRO HD3 H 3.51 . 2 9 . 19 MET H H 7.77 . 1 stop_ save_