data_18289 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of de novo designed peptide 4m ; _BMRB_accession_number 18289 _BMRB_flat_file_name bmr18289.str _Entry_type original _Submission_date . _Accession_date . _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 Bhunia Anirban . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-10-22 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of de novo designed antifreeze peptide 4m' _Citation_status 'in preparation' _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 Bhunia Anirban . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name antifreeze_peptide_4m _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label antifreeze_peptide_4m $antifreeze_peptide_4m 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_antifreeze_peptide_4m _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 3072.546 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; VKGRIDAPDFPSSPAILGKA ATDVVAAWKS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 VAL 2 2 LYS 3 3 GLY 4 4 ARG 5 5 ILE 6 6 ASP 7 7 ALA 8 8 PRO 9 9 ASP 10 10 PHE 11 11 PRO 12 12 SER 13 13 SER 14 14 PRO 15 15 ALA 16 16 ILE 17 17 LEU 18 18 GLY 19 19 LYS 20 20 ALA 21 21 ALA 22 22 THR 23 23 ASP 24 24 VAL 25 25 VAL 26 26 ALA 27 27 ALA 28 28 TRP 29 29 LYS 30 30 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-22 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 PDB 2LQ2 "Solution Structure Of De Novo Designed Peptide 4m" 100.00 30 100.00 100.00 1.57e-10 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $antifreeze_peptide_4m . . . . . . 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 $antifreeze_peptide_4m 'chemical synthesis' . . . . 'Chemical synthesizd peptide' 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 $antifreeze_peptide_4m 0.8 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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 temperature 288 . K pH 5.0 . pH 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 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 TOCSY' '2D 1H-1H NOESY' 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 antifreeze_peptide_4m _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 VAL HA H 3.554 0.020 1 2 1 1 VAL HB H 1.951 0.020 1 3 2 2 LYS H H 8.573 0.020 1 4 2 2 LYS HA H 4.088 0.020 1 5 2 2 LYS HB2 H 1.551 0.020 2 6 3 3 GLY H H 8.410 0.020 1 7 3 3 GLY HA2 H 3.693 0.020 2 8 4 4 ARG H H 8.040 0.020 1 9 4 4 ARG HA H 4.121 0.020 1 10 5 5 ILE H H 7.903 0.020 1 11 5 5 ILE HA H 4.083 0.020 1 12 6 6 ASP H H 8.402 0.020 1 13 6 6 ASP HA H 4.407 0.020 1 14 7 7 ALA H H 8.013 0.020 1 15 7 7 ALA HA H 4.319 0.020 1 16 7 7 ALA HB H 1.097 0.020 1 17 8 8 PRO HB3 H 2.216 0.020 2 18 8 8 PRO HD2 H 3.757 0.020 2 19 9 9 ASP H H 8.203 0.020 1 20 9 9 ASP HA H 4.347 0.020 1 21 10 10 PHE H H 7.949 0.020 1 22 10 10 PHE HA H 4.636 0.020 1 23 11 11 PRO HD2 H 3.757 0.020 2 24 12 12 SER H H 8.255 0.020 1 25 12 12 SER HA H 4.226 0.020 1 26 12 12 SER HB2 H 3.636 0.020 2 27 13 13 SER H H 8.159 0.020 1 28 13 13 SER HA H 4.542 0.020 1 29 13 13 SER HB2 H 3.623 0.020 2 30 14 14 PRO HD2 H 3.757 0.020 2 31 15 15 ALA H H 8.166 0.020 1 32 15 15 ALA HA H 4.014 0.020 1 33 15 15 ALA HB H 1.102 0.020 1 34 16 16 ILE H H 7.965 0.020 1 35 16 16 ILE HA H 3.872 0.020 1 36 17 17 LEU H H 8.181 0.020 1 37 17 17 LEU HA H 4.075 0.020 1 38 18 18 GLY H H 8.215 0.020 1 39 18 18 GLY HA2 H 3.683 0.020 2 40 19 19 LYS H H 7.975 0.020 1 41 19 19 LYS HA H 4.078 0.020 1 42 20 20 ALA H H 8.210 0.020 1 43 20 20 ALA HA H 3.978 0.020 1 44 20 20 ALA HB H 1.160 0.020 1 45 21 21 ALA H H 8.187 0.020 1 46 21 21 ALA HA H 3.901 0.020 1 47 22 22 THR H H 8.406 0.020 1 48 22 22 THR HA H 4.529 0.020 1 49 22 22 THR HB H 3.696 0.020 1 50 22 22 THR HG2 H 1.122 0.020 1 51 23 23 ASP H H 8.209 0.020 1 52 23 23 ASP HA H 4.470 0.020 1 53 24 24 VAL H H 7.900 0.020 1 54 24 24 VAL HA H 3.829 0.020 1 55 25 25 VAL H H 8.047 0.020 1 56 25 25 VAL HA H 3.771 0.020 1 57 26 26 ALA H H 8.187 0.020 1 58 26 26 ALA HA H 3.960 0.020 1 59 26 26 ALA HB H 1.010 0.020 1 60 27 27 ALA H H 8.052 0.020 1 61 27 27 ALA HA H 4.002 0.020 1 62 27 27 ALA HB H 1.096 0.020 1 63 28 28 TRP H H 7.869 0.020 1 64 28 28 TRP HA H 4.353 0.020 1 65 29 29 LYS H H 7.684 0.020 1 66 29 29 LYS HA H 3.998 0.020 1 67 30 30 SER H H 7.812 0.020 1 68 30 30 SER HA H 3.651 0.020 1 69 30 30 SER HB2 H 3.569 0.020 2 stop_ save_