data_2118 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural studies on the [But-Cys18](19-37)-fragment of human beta-calcitonin-gene-related peptide ; _BMRB_accession_number 2118 _BMRB_flat_file_name bmr2118.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 Sagoo Jasbir K. . 2 Bose Christopher . . 3 Beeley Nigel R.A. . 4 Tendler Saul J.B. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-16 revision BMRB 'Complete natural source information' 2008-10-01 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 ; Sagoo, Jasbir K., Bose, Christopher, Beeley, Nigel R. A., Tendler, Saul J. B., "Structural studies on the [But-Cys18](19-37)-fragment of human beta-calcitonin-gene-related peptide," Biochem. J. 280, 147-150 (1991). ; _Citation_title ; Structural studies on the [But-Cys18](19-37)-fragment of human beta-calcitonin-gene-related peptide ; _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 Sagoo Jasbir K. . 2 Bose Christopher . . 3 Beeley Nigel R.A. . 4 Tendler Saul J.B. . stop_ _Journal_abbreviation 'Biochem. J.' _Journal_volume 280 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 147 _Page_last 150 _Year 1991 _Details . save_ ################################## # Molecular system description # ################################## save_system_calcitonin_C _Saveframe_category molecular_system _Mol_system_name 'calcitonin C' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'calcitonin C' $calcitonin_C stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_calcitonin_C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'calcitonin C' _Name_variant '(hCGRP-1) [But-Cys18](19-37)' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence XSGGMVKSNFVPTNVGSKAX loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 t_Bu_C 2 2 SER 3 3 GLY 4 4 GLY 5 5 MET 6 6 VAL 7 7 LYS 8 8 SER 9 9 ASN 10 10 PHE 11 11 VAL 12 12 PRO 13 13 THR 14 14 ASN 15 15 VAL 16 16 GLY 17 17 SER 18 18 LYS 19 19 ALA 20 20 NFA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 DBJ BAF83877 "unnamed protein product [Homo sapiens]" 90.00 127 100.00 100.00 3.53e-02 EMBL CAA26249 "unnamed protein product [Homo sapiens]" 90.00 72 100.00 100.00 7.33e-03 EMBL CAC05295 "calcitonin related peptide CGRP-II [Homo sapiens]" 90.00 127 100.00 100.00 3.53e-02 GB AAG15535 "calcitonin gene-related peptide variant 1 [Oryctolagus cuniculus]" 75.00 67 100.00 100.00 9.53e-01 GB AAH92468 "Calcitonin-related polypeptide beta [Homo sapiens]" 90.00 127 100.00 100.00 3.53e-02 GB AIC48402 "CALCB, partial [synthetic construct]" 90.00 127 100.00 100.00 3.53e-02 GB EAW68466 "calcitonin-related polypeptide, beta, isoform CRA_a [Homo sapiens]" 90.00 127 100.00 100.00 3.53e-02 GB EAW68467 "calcitonin-related polypeptide, beta, isoform CRA_a [Homo sapiens]" 90.00 127 100.00 100.00 3.53e-02 REF NP_000719 "calcitonin gene-related peptide 2 precursor [Homo sapiens]" 90.00 127 100.00 100.00 3.53e-02 REF XP_001092199 "PREDICTED: calcitonin gene-related peptide 2 [Macaca mulatta]" 90.00 127 100.00 100.00 2.24e-02 REF XP_003254310 "PREDICTED: calcitonin gene-related peptide 2 [Nomascus leucogenys]" 90.00 127 100.00 100.00 4.04e-02 REF XP_003818244 "PREDICTED: calcitonin gene-related peptide 2 [Pan paniscus]" 90.00 127 100.00 100.00 3.25e-02 REF XP_004050796 "PREDICTED: calcitonin gene-related peptide 2 isoform 1 [Gorilla gorilla gorilla]" 90.00 127 100.00 100.00 2.33e-02 SP P10092 "RecName: Full=Calcitonin gene-related peptide 2; AltName: Full=Beta-type CGRP; Short=Beta-CGRP; AltName: Full=Calcitonin gene-r" 90.00 127 100.00 100.00 3.53e-02 stop_ save_ ###################### # Polymer residues # ###################### save_t_Bu_C _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'S-t-butyl L-cysteine' _Abbreviation_common t_Bu_C _BMRB_code . _PDB_code . _Standard_residue_derivative . loop_ _Mol_label _Residue_seq_code $calcitonin_C 1 stop_ _Molecular_mass . _Mol_paramagnetic . _Details . save_ save_chem_comp_NFA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'PHENYLALANINE AMIDE' _BMRB_code NFA _PDB_code NFA _Standard_residue_derivative . _Molecular_mass 164.204 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CG CG C . 0 . ? CZ CZ C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HXT1 HXT1 H . 0 . ? HXT2 HXT2 H . 0 . ? HZ HZ H . 0 . ? N N N . 0 . ? NXT NXT N . 0 . ? O O O . 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 H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C NXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ HZ ? ? SING NXT HXT1 ? ? SING NXT HXT2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $calcitonin_C human 9606 Eukaryota Metazoa Homo sapiens generic 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 $calcitonin_C '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 . _Model . _Field_strength . _Details . 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 . . n/a temperature 303 . 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 'calcitonin C' _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 SER H H 8.76 0.01 1 2 . 2 SER HA H 4.42 0.01 1 3 . 2 SER HB2 H 3.62 0.01 2 4 . 2 SER HB3 H 3.69 0.01 2 5 . 2 SER HG H 5.08 0.01 1 6 . 3 GLY H H 8.17 0.01 1 7 . 3 GLY HA2 H 3.8 0.01 1 8 . 3 GLY HA3 H 3.8 0.01 1 9 . 4 GLY H H 8.12 0.01 1 10 . 4 GLY HA2 H 3.76 0.01 1 11 . 4 GLY HA3 H 3.76 0.01 1 12 . 5 MET H H 8.04 0.01 1 13 . 5 MET HA H 4.43 0.01 1 14 . 5 MET HB2 H 1.8 0.01 2 15 . 5 MET HB3 H 1.92 0.01 2 16 . 5 MET HG2 H 2.42 0.01 1 17 . 5 MET HG3 H 2.42 0.01 1 18 . 5 MET HE H 2.03 0.01 1 19 . 6 VAL H H 7.83 0.01 1 20 . 6 VAL HA H 4.17 0.01 1 21 . 6 VAL HB H 1.98 0.01 1 22 . 6 VAL HG1 H .85 0.01 1 23 . 6 VAL HG2 H .85 0.01 1 24 . 7 LYS H H 7.99 0.01 1 25 . 7 LYS HA H 4.32 0.01 1 26 . 7 LYS HB2 H 1.53 0.01 2 27 . 7 LYS HB3 H 1.69 0.01 2 28 . 7 LYS HG2 H 1.33 0.01 1 29 . 7 LYS HG3 H 1.33 0.01 1 30 . 7 LYS HD2 H 1.53 0.01 1 31 . 7 LYS HD3 H 1.53 0.01 1 32 . 7 LYS HE2 H 2.73 0.01 1 33 . 7 LYS HE3 H 2.73 0.01 1 34 . 7 LYS HZ H 7.65 0.01 1 35 . 8 SER H H 7.9 0.01 1 36 . 8 SER HA H 4.32 0.01 1 37 . 8 SER HB2 H 3.6 0.01 2 38 . 8 SER HB3 H 3.53 0.01 2 39 . 8 SER HG H 5.08 0.01 1 40 . 9 ASN H H 8.15 0.01 1 41 . 9 ASN HA H 4.53 0.01 1 42 . 9 ASN HB2 H 2.27 0.01 2 43 . 9 ASN HB3 H 2.5 0.01 2 44 . 9 ASN HD21 H 6.9 0.01 2 45 . 9 ASN HD22 H 7.4 0.01 2 46 . 10 PHE H H 7.64 0.01 1 47 . 10 PHE HA H 4.33 0.01 1 48 . 10 PHE HB2 H 2.77 0.01 2 49 . 10 PHE HB3 H 2.99 0.01 2 50 . 11 VAL H H 8.04 0.01 1 51 . 11 VAL HA H 4.26 0.01 1 52 . 11 VAL HB H 1.97 0.01 1 53 . 11 VAL HG1 H .9 0.01 1 54 . 11 VAL HG2 H .9 0.01 1 55 . 12 PRO HA H 4.51 0.01 1 56 . 12 PRO HB2 H 1.92 0.01 2 57 . 12 PRO HB3 H 2.05 0.01 2 58 . 12 PRO HG2 H 1.8 0.01 1 59 . 12 PRO HG3 H 1.8 0.01 1 60 . 12 PRO HD2 H 3.57 0.01 2 61 . 12 PRO HD3 H 3.69 0.01 2 62 . 13 THR H H 7.9 0.01 1 63 . 13 THR HA H 4.22 0.01 1 64 . 13 THR HB H 4.02 0.01 1 65 . 13 THR HG1 H 4.93 0.01 1 66 . 13 THR HG2 H 1.08 0.01 1 67 . 14 ASN H H 8.03 0.01 1 68 . 14 ASN HA H 4.62 0.01 1 69 . 14 ASN HB2 H 2.45 0.01 2 70 . 14 ASN HB3 H 2.55 0.01 2 71 . 14 ASN HD21 H 6.98 0.01 2 72 . 14 ASN HD22 H 7.45 0.01 2 73 . 15 VAL H H 7.72 0.01 1 74 . 15 VAL HA H 4.12 0.01 1 75 . 15 VAL HB H 2.03 0.01 1 76 . 15 VAL HG1 H .85 0.01 1 77 . 15 VAL HG2 H .85 0.01 1 78 . 16 GLY H H 8.22 0.01 1 79 . 16 GLY HA2 H 3.76 0.01 1 80 . 16 GLY HA3 H 3.76 0.01 1 81 . 17 SER H H 7.9 0.01 1 82 . 17 SER HA H 4.32 0.01 1 83 . 17 SER HB2 H 3.53 0.01 2 84 . 17 SER HB3 H 3.69 0.01 2 85 . 17 SER HG H 5.08 0.01 1 86 . 18 LYS H H 8.08 0.01 1 87 . 18 LYS HA H 4.2 0.01 1 88 . 18 LYS HB2 H 1.53 0.01 2 89 . 18 LYS HB3 H 1.69 0.01 2 90 . 18 LYS HG2 H 1.33 0.01 1 91 . 18 LYS HG3 H 1.33 0.01 1 92 . 18 LYS HD2 H 1.53 0.01 1 93 . 18 LYS HD3 H 1.53 0.01 1 94 . 18 LYS HE2 H 2.73 0.01 1 95 . 18 LYS HE3 H 2.73 0.01 1 96 . 18 LYS HZ H 7.65 0.01 1 97 . 19 ALA H H 7.89 0.01 1 98 . 19 ALA HA H 4.17 0.01 1 99 . 19 ALA HB H 1.13 0.01 1 stop_ save_