data_15621 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Cam-HrTH-I ; _BMRB_accession_number 15621 _BMRB_flat_file_name bmr15621.str _Entry_type original _Submission_date 2008-01-08 _Accession_date 2008-01-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; C-mannosylated at W8 (apha-D-mannopyranose) ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Munte Claudia E. . 2 Gaede Gerd . . 3 Domogalla Barbara . . 4 Kremer Werner . . 5 Kellner Roland . . 6 Kalbitzer 'Hans Robert' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 53 "13C chemical shifts" 37 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-06-27 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15620 'unmodified peptide' stop_ _Original_release_date 2008-06-27 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; C-mannosylation in the hypertrehalosaemic hormone from the stick insect Carausius morosus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18266868 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Munte Claudia E. . 2 Gaede Gerd . . 3 Domogalla Barbara . . 4 Kremer Werner . . 5 Kellner Roland . . 6 Kalbitzer H. R. . stop_ _Journal_abbreviation 'FEBS. J.' _Journal_volume 275 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1163 _Page_last 1173 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'single polypeptide chain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $Cam-HrTH-I apha-D-mannopyranose $MAN 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_Cam-HrTH-I _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cam-HrTH-I _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 10 _Mol_residue_sequence ELTFTPNWGT loop_ _Residue_seq_code _Residue_label 1 GLU 2 LEU 3 THR 4 PHE 5 THR 6 PRO 7 ASN 8 TRP 9 GLY 10 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_MAN _Saveframe_category ligand _Mol_type "non-polymer (D-saccharide)" _Name_common "MAN (ALPHA-D-MANNOSE)" _BMRB_code . _PDB_code MAN _Molecular_mass 180.156 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 20 23:33:13 2007 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C S 0 . ? C2 C2 C S 0 . ? C3 C3 C S 0 . ? C4 C4 C S 0 . ? C5 C5 C R 0 . ? C6 C6 C N 0 . ? H1 H1 H N 0 . ? H2 H2 H N 0 . ? H3 H3 H N 0 . ? H4 H4 H N 0 . ? H5 H5 H N 0 . ? H61 H61 H N 0 . ? H62 H62 H N 0 . ? HO1 HO1 H N 0 . ? HO2 HO2 H N 0 . ? HO3 HO3 H N 0 . ? HO4 HO4 H N 0 . ? HO6 HO6 H N 0 . ? O1 O1 O N 0 . ? O2 O2 O N 0 . ? O3 O3 O N 0 . ? O4 O4 O N 0 . ? O5 O5 O N 0 . ? O6 O6 O N 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 C1 C2 ? ? SING C1 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 O2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING O1 HO1 ? ? SING O2 HO2 ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? SING O6 HO6 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Cam-HrTH-I 'Indian stick insect' 7022 Eukaryota Metazoa Carausius morosus 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 $Cam-HrTH-I 'purified from the natural source' . Carausius morosus . . 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 $assembly 60 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-99% 2H]' DSS 100 uM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 60 uM 'natural abundance' D2O 100 % '[U-99% 2H]' DSS 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Auremol _Saveframe_category software _Name AUREMOL _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 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 800 _Details TCI-Cryoprobe save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_ROESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_ROESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.4 . pH pressure 1 . atm temperature 300 . 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 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H ROESY' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name '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 1 GLU HA H 4.35 0.01 1 2 1 1 GLU HB2 H 2.53 0.01 2 3 1 1 GLU HB3 H 2.53 0.01 2 4 1 1 GLU HG2 H 2.4 0.01 2 5 1 1 GLU HG3 H 2.4 0.01 2 6 1 1 GLU CA C 59.3 0.1 1 7 1 1 GLU CB C 27.9 0.1 1 8 1 1 GLU CG C 31.8 0.1 1 9 2 2 LEU H H 8.4 0.01 1 10 2 2 LEU HA H 4.4 0.01 1 11 2 2 LEU HB2 H 1.52 0.01 2 12 2 2 LEU HB3 H 1.62 0.01 2 13 2 2 LEU HG H 1.6 0.01 1 14 2 2 LEU CA C 55.1 0.1 1 15 2 2 LEU CB C 42.2 0.1 1 16 2 2 LEU CD1 C 24.7 0.1 2 17 2 2 LEU CD2 C 23.3 0.1 2 18 2 2 LEU CG C 27 0.1 1 19 3 3 THR H H 8.07 0.01 1 20 3 3 THR HA H 4.28 0.01 1 21 3 3 THR HB H 4.1 0.01 1 22 3 3 THR CA C 61.3 0.1 1 23 3 3 THR CB C 69.8 0.1 1 24 3 3 THR CG2 C 21.3 0.1 1 25 4 4 PHE H H 8.28 0.01 1 26 4 4 PHE HA H 4.67 0.01 1 27 4 4 PHE HB2 H 3.01 0.01 2 28 4 4 PHE HB3 H 3.05 0.01 2 29 4 4 PHE HD1 H 7.17 0.01 3 30 4 4 PHE HD2 H 7.17 0.01 3 31 4 4 PHE HE1 H 7.29 0.01 3 32 4 4 PHE HE2 H 7.29 0.01 3 33 4 4 PHE HZ H 7.28 0.01 1 34 4 4 PHE CA C 57.2 0.1 1 35 4 4 PHE CB C 39.8 0.1 1 36 4 4 PHE CD1 C 131.8 0.1 3 37 4 4 PHE CD2 C 131.8 0.1 3 38 4 4 PHE CE1 C 131.3 0.1 3 39 4 4 PHE CE2 C 131.3 0.1 3 40 4 4 PHE CZ C 129.8 0.1 1 41 5 5 THR H H 8.15 0.01 1 42 5 5 THR HA H 4.51 0.01 1 43 5 5 THR HB H 4.04 0.01 1 44 5 5 THR CA C 59.1 0.1 1 45 5 5 THR CB C 69.7 0.1 1 46 5 5 THR CG2 C 21.1 0.1 1 47 6 6 PRO HA H 4.15 0.01 1 48 6 6 PRO HB2 H 1.35 0.01 2 49 6 6 PRO HB3 H 2.02 0.01 2 50 6 6 PRO HD2 H 3.59 0.01 2 51 6 6 PRO HD3 H 3.59 0.01 2 52 6 6 PRO HG2 H 1.83 0.01 2 53 6 6 PRO HG3 H 1.83 0.01 2 54 6 6 PRO CA C 62.8 0.1 1 55 6 6 PRO CB C 31.8 0.1 1 56 6 6 PRO CD C 50.9 0.1 1 57 6 6 PRO CG C 27.2 0.1 1 58 7 7 ASN H H 8.35 0.01 1 59 7 7 ASN HA H 4.53 0.01 1 60 7 7 ASN HB2 H 2.66 0.01 2 61 7 7 ASN HB3 H 2.77 0.01 2 62 7 7 ASN HD21 H 7.57 0.01 2 63 7 7 ASN HD22 H 6.89 0.01 2 64 7 7 ASN CA C 52.6 0.1 1 65 7 7 ASN CB C 38.4 0.1 1 66 8 8 TRP H H 8.22 0.01 1 67 8 8 TRP HA H 4.67 0.01 1 68 8 8 TRP HB2 H 3.41 0.01 2 69 8 8 TRP HB3 H 3.34 0.01 2 70 8 8 TRP HE1 H 10.51 0.01 1 71 8 8 TRP HE3 H 7.66 0.01 1 72 8 8 TRP HH2 H 7.25 0.01 1 73 8 8 TRP HZ2 H 7.49 0.01 1 74 8 8 TRP HZ3 H 7.17 0.01 1 75 8 8 TRP CA C 57.2 0.1 1 76 8 8 TRP CB C 28.5 0.1 1 77 8 8 TRP CE3 C 121.2 0.1 1 78 8 8 TRP CH2 C 125.4 0.1 1 79 8 8 TRP CZ2 C 114.4 0.1 1 80 8 8 TRP CZ3 C 122.2 0.1 1 81 9 9 GLY H H 8.3 0.01 1 82 9 9 GLY HA2 H 3.88 0.01 2 83 9 9 GLY HA3 H 3.94 0.01 2 84 9 9 GLY CA C 45.2 0.1 1 85 10 10 THR H H 7.98 0.01 1 86 10 10 THR HA H 4.3 0.01 1 87 10 10 THR HB H 4.28 0.01 1 88 10 10 THR CA C 61.3 0.1 1 89 10 10 THR CB C 69.5 0.1 1 90 10 10 THR CG2 C 21.3 0.1 1 stop_ save_