data_19679 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the CLAVATA-like encoded peptide of Meloidogyne hapla - MhCLE6/7 ; _BMRB_accession_number 19679 _BMRB_flat_file_name bmr19679.str _Entry_type original _Submission_date 2013-12-13 _Accession_date 2013-12-13 _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 Bobay Benjamin G. . 2 DiGennaro Peter M. . 3 Bird David Mck . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 68 "13C chemical shifts" 39 "15N chemical shifts" 9 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-12-22 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19674 'CLAVATA encoded peptide of Arabidopsis thaliana - AtCLE10' 19675 'CLAVATA encoded peptide of Arabidopsis thaliana - AtCLE44' 19677 'CLAVATA-like encoded peptide of Meloidogyne hapla - MhCLE4' 19678 'CLAVATA-like encoded peptide of Meloidogyne hapla - MhCLE5' stop_ _Original_release_date 2014-12-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Inferring function of CLE peptides from high resolution tertiary structures' _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 DiGennaro Peter M. . 2 Bobay Benjamin G. . 3 Bird David Mck . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _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 'CLAVATA-like encoded peptide of Meloidogyne hapla - MhCLE6/7' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CLAVATA-like encoded peptide of Meloidogyne hapla - MhCLE6/7' $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 entity _Molecular_mass 1556.783 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence HQVPSGPNPLHNKK loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 HIS 2 2 GLN 3 3 VAL 4 4 PRO 5 5 SER 6 6 GLY 7 7 PRO 8 8 ASN 9 9 PRO 10 10 LEU 11 11 HIS 12 12 ASN 13 13 LYS 14 14 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity nematode 6305 Eukaryota Metazoa Meloidogyne hapla 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 _Details $entity 'chemical synthesis' . . . . . 'Synthetically made 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 $entity 4 mg/mL 'natural abundance' 'sodium chloride' 137 mM 'natural abundance' 'potassium chloride' 2.7 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'potassium phosphate' 1.8 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_1H-1H_NOESY_4 _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 'ionic strength' 140 0.1 mM pH 7.0 0.1 pH pressure 1 . atm temperature 273 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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-15N HSQC' '2D 1H-13C HSQC' '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 'CLAVATA-like encoded peptide of Meloidogyne hapla - MhCLE6/7' _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 HIS HA H 4.6800 0.03 1 2 1 1 HIS HB2 H 3.1480 0.03 2 3 1 1 HIS HB3 H 3.2780 0.03 2 4 1 1 HIS HD2 H 7.3870 0.03 1 5 1 1 HIS HE1 H 8.6040 0.03 1 6 1 1 HIS H H 8.3700 0.03 1 7 1 1 HIS CB C 28.7240 0.10 1 8 1 1 HIS CD2 C 121.3000 0.10 1 9 1 1 HIS CE1 C 136.3960 0.10 1 10 2 2 GLN H H 8.8530 0.03 1 11 2 2 GLN HA H 4.4310 0.03 1 12 2 2 GLN HB2 H 2.3250 0.03 2 13 2 2 GLN HG2 H 1.9460 0.03 2 14 2 2 GLN HG3 H 1.9950 0.03 2 15 2 2 GLN CA C 55.7070 0.10 1 16 2 2 GLN CG C 33.6520 0.10 1 17 2 2 GLN CB C 28.9340 0.10 1 18 2 2 GLN N N 124.3660 0.10 1 19 3 3 VAL H H 8.5060 0.03 1 20 3 3 VAL HA H 4.4360 0.03 1 21 3 3 VAL HB H 2.0960 0.03 1 22 3 3 VAL HG1 H 0.9860 0.03 2 23 3 3 VAL HG2 H 0.9380 0.03 2 24 3 3 VAL CA C 60.0510 0.10 1 25 3 3 VAL CB C 32.5230 0.10 1 26 3 3 VAL CG1 C 21.0490 0.10 2 27 3 3 VAL CG2 C 20.1160 0.10 2 28 3 3 VAL N N 124.2170 0.10 1 29 4 4 PRO HA H 4.3670 0.03 1 30 4 4 PRO HB2 H 2.2540 0.03 2 31 4 4 PRO HG2 H 1.9640 0.03 2 32 4 4 PRO HG3 H 1.8670 0.03 2 33 4 4 PRO HD2 H 3.8710 0.03 2 34 4 4 PRO CA C 63.5920 0.10 1 35 4 4 PRO CD C 51.1270 0.10 1 36 5 5 SER H H 8.4290 0.03 1 37 5 5 SER HA H 4.4510 0.03 1 38 5 5 SER HB2 H 3.8700 0.03 2 39 5 5 SER CA C 58.3280 0.10 1 40 5 5 SER CB C 64.0820 0.10 1 41 5 5 SER N N 116.6530 0.10 1 42 6 6 GLY H H 8.2420 0.03 1 43 6 6 GLY HA2 H 4.1390 0.03 2 44 6 6 GLY HA3 H 4.0600 0.03 2 45 6 6 GLY CA C 44.5950 0.10 1 46 6 6 GLY N N 110.6930 0.10 1 47 7 7 PRO HA H 4.3940 0.03 1 48 7 7 PRO HB2 H 2.2410 0.03 2 49 7 7 PRO HG2 H 1.8730 0.03 2 50 7 7 PRO HG3 H 1.9840 0.03 2 51 7 7 PRO HD2 H 3.5930 0.03 2 52 7 7 PRO CA C 63.0330 0.10 1 53 7 7 PRO CB C 32.1420 0.10 1 54 7 7 PRO CG C 27.2000 0.10 1 55 7 7 PRO CD C 49.7040 0.10 1 56 8 8 ASN H H 8.3320 0.03 1 57 8 8 ASN HA H 4.6590 0.03 1 58 8 8 ASN HB2 H 2.7340 0.03 2 59 8 8 ASN HB3 H 2.7910 0.03 2 60 8 8 ASN CA C 53.2190 0.10 1 61 8 8 ASN CB C 38.8920 0.10 1 62 8 8 ASN N N 119.7430 0.10 1 63 9 9 PRO HA H 4.5750 0.03 1 64 9 9 PRO HB2 H 2.3100 0.03 2 65 9 9 PRO HB3 H 2.0460 0.03 2 66 9 9 PRO HG2 H 1.9190 0.03 2 67 9 9 PRO HG3 H 1.8100 0.03 2 68 9 9 PRO HD2 H 3.5270 0.03 2 69 9 9 PRO CA C 62.3770 0.10 1 70 9 9 PRO CB C 32.0450 0.10 1 71 9 9 PRO CD C 50.3400 0.10 1 72 10 10 LEU H H 8.1600 0.03 1 73 10 10 LEU HA H 4.2190 0.03 1 74 10 10 LEU HB2 H 1.4330 0.03 2 75 10 10 LEU HB3 H 1.5800 0.03 2 76 10 10 LEU HG H 1.5360 0.03 1 77 10 10 LEU HD1 H 0.8910 0.03 2 78 10 10 LEU HD2 H 0.8260 0.03 2 79 10 10 LEU CA C 55.2840 0.10 1 80 10 10 LEU CB C 42.0460 0.10 1 81 10 10 LEU CG C 27.0500 0.10 1 82 10 10 LEU CD1 C 24.8400 0.10 2 83 10 10 LEU CD2 C 23.2810 0.10 2 84 10 10 LEU N N 120.4110 0.10 1 85 11 11 HIS H H 8.2880 0.03 1 86 11 11 HIS HA H 4.6780 0.03 1 87 11 11 HIS HB2 H 3.1510 0.03 2 88 11 11 HIS HB3 H 3.2790 0.03 2 89 11 11 HIS HD2 H 7.2530 0.03 1 90 11 11 HIS HE1 H 8.6620 0.03 1 91 11 11 HIS CA C 54.9680 0.10 1 92 11 11 HIS CD2 C 119.9860 0.10 1 93 11 11 HIS CE1 C 137.2960 0.10 1 94 11 11 HIS N N 118.0560 0.10 1 95 13 13 LYS H H 8.3050 0.03 1 96 13 13 LYS HA H 4.2640 0.03 1 97 13 13 LYS HB2 H 1.8650 0.03 2 98 13 13 LYS HB3 H 1.7400 0.03 2 99 13 13 LYS HG2 H 1.4190 0.03 2 100 13 13 LYS HD2 H 1.6610 0.03 2 101 13 13 LYS CA C 56.2230 0.10 1 102 13 13 LYS CB C 32.4680 0.10 1 103 13 13 LYS CG C 24.7160 0.10 1 104 13 13 LYS CE C 42.1700 0.10 1 105 13 13 LYS N N 105.3460 0.10 1 106 14 14 LYS H H 8.2650 0.03 1 107 14 14 LYS HA H 4.2970 0.03 1 108 14 14 LYS HB2 H 1.8490 0.03 2 109 14 14 LYS HB3 H 1.7430 0.03 2 110 14 14 LYS HG2 H 1.4310 0.03 2 111 14 14 LYS HD2 H 1.6650 0.03 2 112 14 14 LYS HE2 H 3.6420 0.03 2 113 14 14 LYS CA C 56.4450 0.10 1 114 14 14 LYS CB C 33.0780 0.10 1 115 14 14 LYS CD C 29.1310 0.10 1 116 14 14 LYS N N 122.0250 0.10 1 stop_ save_