data_21013 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; DPC micelle bound RI23 ; _BMRB_accession_number 21013 _BMRB_flat_file_name bmr21013.str _Entry_type new _Submission_date 2011-06-11 _Accession_date 2011-06-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'DPC micelle bound conformation of RI23' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bhattacharjya Surajit . . 2 Saravanan Rathi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-15 original author 'coordinate file updated by PDBj' 2012-06-01 original author 'coordinate file annotated by PDBj' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title . _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 Bhattacharjya Surajit . . 2 Saravanan Rathi . . 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 RI23 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RI23 $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RI23 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 23 _Mol_residue_sequence ; RVKRVWPLVIRTVIAGYNLY RAI ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 VAL 3 LYS 4 ARG 5 VAL 6 TRP 7 PRO 8 LEU 9 VAL 10 ILE 11 ARG 12 THR 13 VAL 14 ILE 15 ALA 16 GLY 17 TYR 18 ASN 19 LEU 20 TYR 21 ARG 22 ALA 23 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 15583 RG16 69.57 16 100.00 100.00 2.69e+00 BMRB 15667 LK19 69.57 19 100.00 100.00 2.47e+00 BMRB 15978 Fowlicidin-1 69.57 16 100.00 100.00 2.69e+00 BMRB 15979 Fowlicidin-1 69.57 19 100.00 100.00 2.47e+00 BMRB 20125 VK22 82.61 22 100.00 100.00 4.49e-03 PDB 2AMN "Solution Structure Of Fowlicidin-1, A Novel Cathelicidin Antimicrobial Peptide From Chicken" 100.00 26 100.00 100.00 1.43e-05 DBJ BAF75952 "cathelicidin-1 [Gallus gallus]" 100.00 148 100.00 100.00 7.70e-07 GB AAS99323 "cathelicidin [Gallus gallus]" 100.00 148 100.00 100.00 7.70e-07 GB AAZ42399 "fowlicidin-1 [Gallus gallus]" 100.00 148 100.00 100.00 7.70e-07 GB AAZ65841 "fowlicidin-1 [Gallus gallus]" 100.00 148 100.00 100.00 6.64e-07 GB ACR22842 "fowlicidin-1 [Gallus gallus]" 100.00 148 100.00 100.00 7.70e-07 GB ADZ99028 "fowlicidin-1 [Gallus gallus]" 100.00 148 100.00 100.00 7.70e-07 REF NP_001001605 "cathelicidin-1 precursor [Gallus gallus]" 100.00 148 100.00 100.00 7.70e-07 SP Q6QLQ5 "RecName: Full=Cathelicidin-1; Short=CATH-1; AltName: Full=Fowlicidin-1; Flags: Precursor" 100.00 148 100.00 100.00 7.70e-07 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity . . . . . . 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 $entity 'chemical synthesis' . . . . . 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 $entity 500 uM 'natural abundance' DPC 10 uM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . 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_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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 310 . K pH 4.8 . 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 carbon' ppm 0 internal direct . . . 1 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' 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 RI23 _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 2 VAL H H 8.849 0.003 1 2 2 2 VAL HA H 4.117 0.005 1 3 2 2 VAL HB H 2.092 0.000 1 4 2 2 VAL HG1 H 0.965 0.006 2 5 2 2 VAL HG2 H 0.965 0.006 2 6 3 3 LYS H H 8.588 0.001 1 7 3 3 LYS HA H 4.266 0.000 1 8 3 3 LYS HB3 H 1.741 0.057 2 9 3 3 LYS HD2 H 1.683 0.000 2 10 3 3 LYS HD3 H 1.683 0.000 2 11 3 3 LYS HE2 H 3.006 0.000 2 12 3 3 LYS HE3 H 3.006 0.000 2 13 3 3 LYS HG2 H 1.405 0.003 2 14 3 3 LYS HG3 H 1.405 0.003 2 15 4 4 ARG H H 8.231 0.004 1 16 4 4 ARG HA H 3.555 0.000 1 17 4 4 ARG HB3 H 1.702 0.000 2 18 4 4 ARG HB2 H 1.885 0.066 2 19 4 4 ARG HD2 H 3.207 0.001 2 20 4 4 ARG HD3 H 3.207 0.001 2 21 4 4 ARG HG3 H 1.502 0.000 2 22 5 5 VAL H H 8.580 0.006 1 23 5 5 VAL HA H 3.982 0.008 1 24 5 5 VAL HB H 2.088 0.001 1 25 5 5 VAL HG1 H 0.889 0.000 2 26 5 5 VAL HG2 H 0.905 0.000 2 27 6 6 TRP H H 8.553 0.026 1 28 6 6 TRP HA H 4.661 0.000 1 29 6 6 TRP HB2 H 2.000 0.000 2 30 6 6 TRP HB3 H 2.000 0.000 2 31 7 7 PRO HA H 3.988 0.000 1 32 7 7 PRO HB2 H 2.338 0.000 2 33 7 7 PRO HB3 H 1.828 0.000 2 34 7 7 PRO HD2 H 3.223 0.000 2 35 7 7 PRO HD3 H 3.223 0.000 2 36 7 7 PRO HG2 H 1.718 0.000 2 37 7 7 PRO HG3 H 1.718 0.000 2 38 8 8 LEU H H 8.003 0.007 1 39 8 8 LEU HA H 4.290 0.000 1 40 8 8 LEU HB2 H 1.704 0.007 2 41 8 8 LEU HD2 H 1.161 0.000 2 42 9 9 VAL H H 8.226 0.002 1 43 9 9 VAL HA H 3.644 0.001 1 44 9 9 VAL HB H 2.184 0.002 1 45 9 9 VAL HG1 H 0.910 0.000 2 46 9 9 VAL HG1 H 1.050 0.000 2 47 9 9 VAL HG1 H 0.910 0.000 2 48 10 10 ILE H H 8.424 0.001 1 49 10 10 ILE HA H 3.968 0.000 1 50 10 10 ILE HB H 1.900 0.042 1 51 10 10 ILE HD1 H 0.853 0.000 1 52 10 10 ILE HG12 H 0.995 0.000 2 53 10 10 ILE HG2 H 1.485 0.000 1 54 11 11 ARG H H 8.227 0.000 1 55 11 11 ARG HA H 4.304 0.000 1 56 11 11 ARG HB2 H 1.602 0.000 2 57 11 11 ARG HB3 H 1.602 0.000 2 58 12 12 THR H H 8.784 0.000 1 59 12 12 THR HA H 3.964 0.002 1 60 12 12 THR HB H 3.823 0.003 1 61 12 12 THR HG2 H 1.136 0.003 1 62 13 13 VAL H H 8.297 0.019 1 63 13 13 VAL HA H 4.260 0.000 1 64 13 13 VAL HB H 2.283 0.000 1 65 13 13 VAL HG1 H 0.927 0.000 2 66 13 13 VAL HG2 H 0.927 0.000 2 67 14 14 ILE H H 8.585 0.000 1 68 14 14 ILE HA H 3.188 0.000 1 69 14 14 ILE HB H 1.858 0.002 1 70 14 14 ILE HD1 H 0.850 0.009 1 71 14 14 ILE HG12 H 0.982 0.004 2 72 14 14 ILE HG2 H 1.715 0.000 1 73 15 15 ALA H H 8.011 0.002 1 74 15 15 ALA HA H 4.306 0.001 1 75 15 15 ALA HB H 1.597 0.002 1 76 16 16 GLY H H 8.833 0.007 1 77 16 16 GLY HA2 H 3.782 0.002 2 78 16 16 GLY HA3 H 3.639 0.005 2 79 17 17 TYR H H 8.362 0.000 1 80 17 17 TYR HA H 3.971 0.000 1 81 17 17 TYR HB2 H 1.910 0.000 2 82 17 17 TYR HB3 H 1.823 0.000 2 83 18 18 ASN H H 8.615 0.010 1 84 18 18 ASN HA H 4.296 0.001 1 85 18 18 ASN HB2 H 3.002 0.002 2 86 18 18 ASN HB3 H 2.714 0.010 2 87 19 19 LEU H H 7.800 0.000 1 88 19 19 LEU HA H 3.895 0.000 1 89 19 19 LEU HB2 H 1.845 0.000 2 90 19 19 LEU HB3 H 1.845 0.000 2 91 19 19 LEU HD1 H 0.872 0.000 2 92 19 19 LEU HD2 H 1.647 0.000 2 93 19 19 LEU HD2 H 1.270 0.000 2 94 20 20 TYR H H 8.423 0.003 1 95 20 20 TYR HA H 4.083 0.113 1 96 20 20 TYR HB2 H 3.279 0.001 2 97 20 20 TYR HB3 H 3.008 0.002 2 98 21 21 ARG H H 7.631 0.000 1 99 21 21 ARG HA H 4.124 0.000 1 100 21 21 ARG HB2 H 1.842 0.000 2 101 21 21 ARG HB3 H 1.473 0.000 2 102 21 21 ARG HG2 H 1.312 0.001 2 103 21 21 ARG HG3 H 1.312 0.001 2 104 22 22 ALA H H 7.663 0.005 1 105 22 22 ALA HA H 4.159 0.001 1 106 22 22 ALA HB H 1.488 0.000 1 107 23 23 ILE H H 7.755 0.001 1 108 23 23 ILE HA H 3.903 0.000 1 109 23 23 ILE HB H 1.811 0.000 1 110 23 23 ILE HD1 H 0.821 0.000 1 111 23 23 ILE HG12 H 0.904 0.000 2 112 23 23 ILE HG2 H 1.222 0.000 1 stop_ save_