data_36040 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Morintides mO1 ; _BMRB_accession_number 36040 _BMRB_flat_file_name bmr36040.str _Entry_type original _Submission_date 2016-12-21 _Accession_date 2016-02-17 _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 Xiao T. . . 2 Tam J. P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 196 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-01-09 original BMRB . stop_ _Original_release_date 2017-02-16 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Morintides: cargo-free chitin-binding peptides from Moringa oleifera. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28359256 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kini S. G. . 2 Wong K. H. . 3 Tan W. L. . 4 Xiao T. . . 5 Tam J. P. . stop_ _Journal_abbreviation 'BMC Plant Biol.' _Journal_name_full 'BMC plant biology' _Journal_volume 17 _Journal_issue 1 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 68 _Page_last 68 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Morintide mO1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 4561.999 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 43 _Mol_residue_sequence ; QNCGRQAGNRACANQLCCSQ YGFCGSTSEYCSRANGCQSN CRG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLN 2 2 ASN 3 3 CYS 4 4 GLY 5 5 ARG 6 6 GLN 7 7 ALA 8 8 GLY 9 9 ASN 10 10 ARG 11 11 ALA 12 12 CYS 13 13 ALA 14 14 ASN 15 15 GLN 16 16 LEU 17 17 CYS 18 18 CYS 19 19 SER 20 20 GLN 21 21 TYR 22 22 GLY 23 23 PHE 24 24 CYS 25 25 GLY 26 26 SER 27 27 THR 28 28 SER 29 29 GLU 30 30 TYR 31 31 CYS 32 32 SER 33 33 ARG 34 34 ALA 35 35 ASN 36 36 GLY 37 37 CYS 38 38 GLN 39 39 SER 40 40 ASN 41 41 CYS 42 42 ARG 43 43 GLY 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_1 'Moringa oleifera' 3735 Eukaryota Viridiplantae Moringa oleifera 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_1 . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM Morintide mO1, 55.55 M H2O, 2.92 M [U-100% 2H] D2O, 0.01 % TFA, 0.3 mM sodium chloride, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' TFA 0.01 % 'natural abundance' 'sodium chloride' 0.3 mM 'natural abundance' H2O 55.55 M 'natural abundance' D2O 2.92 M '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _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_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 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 'ionic strength' 0.3 . mM pH 3.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal direct . . . 1.0 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '2D TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 GLN HA H 4.385 0.000 1 2 1 1 GLN HB2 H 1.654 0.000 . 3 1 1 GLN HB3 H 1.654 0.000 . 4 1 1 GLN HG2 H 2.294 0.000 . 5 1 1 GLN HG3 H 2.294 0.000 . 6 2 2 ASN H H 8.538 0.001 1 7 2 2 ASN HA H 4.680 0.001 1 8 2 2 ASN HB2 H 2.829 0.009 . 9 2 2 ASN HB3 H 2.719 0.000 . 10 3 3 CYS H H 8.136 0.002 1 11 3 3 CYS HA H 4.762 0.001 1 12 3 3 CYS HB2 H 2.998 0.008 . 13 3 3 CYS HB3 H 2.719 0.002 . 14 4 4 GLY H H 8.303 0.000 1 15 4 4 GLY HA2 H 3.861 0.003 . 16 4 4 GLY HA3 H 3.661 0.003 . 17 5 5 ARG H H 9.549 0.001 1 18 5 5 ARG HA H 4.048 0.001 1 19 5 5 ARG HB2 H 1.821 0.001 . 20 5 5 ARG HB3 H 1.745 0.005 . 21 5 5 ARG HG2 H 1.665 0.002 . 22 5 5 ARG HG3 H 1.390 0.003 . 23 6 6 GLN H H 9.017 0.001 1 24 6 6 GLN HA H 4.075 0.001 1 25 6 6 GLN HB2 H 1.975 0.005 . 26 6 6 GLN HB3 H 1.943 0.002 . 27 6 6 GLN HG2 H 2.671 0.002 . 28 6 6 GLN HG3 H 2.370 0.001 . 29 6 6 GLN HE21 H 7.616 0.004 . 30 6 6 GLN HE22 H 6.577 0.002 . 31 7 7 ALA H H 7.774 0.001 1 32 7 7 ALA HA H 4.528 0.001 1 33 7 7 ALA HB H 0.748 0.001 1 34 8 8 GLY H H 8.278 0.001 1 35 8 8 GLY HA2 H 3.736 0.003 . 36 8 8 GLY HA3 H 3.669 0.000 . 37 9 9 ASN H H 8.243 0.006 1 38 9 9 ASN HA H 3.661 0.006 1 39 9 9 ASN HB2 H 2.938 0.000 . 40 9 9 ASN HB3 H 2.885 0.000 . 41 10 10 ARG H H 6.997 0.001 1 42 10 10 ARG HA H 4.142 0.002 1 43 10 10 ARG HB2 H 1.788 0.001 . 44 10 10 ARG HB3 H 1.788 0.001 . 45 10 10 ARG HG2 H 1.722 0.005 . 46 10 10 ARG HG3 H 1.722 0.005 . 47 10 10 ARG HD2 H 3.219 0.000 . 48 10 10 ARG HD3 H 3.165 0.000 . 49 11 11 ALA H H 8.690 0.001 1 50 11 11 ALA HA H 4.419 0.002 1 51 11 11 ALA HB H 1.393 0.002 1 52 12 12 CYS H H 8.875 0.000 1 53 12 12 CYS HA H 4.399 0.002 1 54 12 12 CYS HB2 H 2.921 0.001 . 55 12 12 CYS HB3 H 2.921 0.001 . 56 13 13 ALA H H 8.619 0.001 1 57 13 13 ALA HA H 4.280 0.003 1 58 13 13 ALA HB H 1.368 0.002 1 59 14 14 ASN H H 8.656 0.000 1 60 14 14 ASN HA H 4.321 0.000 1 61 14 14 ASN HB2 H 2.888 0.003 . 62 14 14 ASN HB3 H 2.754 0.001 . 63 15 15 GLN H H 8.342 0.001 1 64 15 15 GLN HA H 3.717 0.001 1 65 15 15 GLN HB2 H 2.146 0.000 . 66 15 15 GLN HB3 H 2.146 0.000 . 67 15 15 GLN HG2 H 2.250 0.000 . 68 15 15 GLN HG3 H 2.209 0.000 . 69 16 16 LEU H H 7.162 0.001 1 70 16 16 LEU HA H 4.271 0.003 1 71 16 16 LEU HB2 H 1.710 0.004 . 72 16 16 LEU HB3 H 1.710 0.004 . 73 16 16 LEU HG H 1.467 0.002 1 74 16 16 LEU HD1 H 0.772 0.001 . 75 16 16 LEU HD2 H 0.662 0.002 . 76 17 17 CYS H H 8.343 0.001 1 77 17 17 CYS HA H 4.592 0.001 1 78 17 17 CYS HB2 H 4.095 0.005 . 79 17 17 CYS HB3 H 2.707 0.003 . 80 18 18 CYS H H 8.045 0.001 1 81 18 18 CYS HA H 5.212 0.003 1 82 18 18 CYS HB2 H 3.026 0.001 . 83 18 18 CYS HB3 H 2.984 0.002 . 84 19 19 SER H H 9.880 0.001 1 85 19 19 SER HA H 4.901 0.003 1 86 19 19 SER HB2 H 4.338 0.003 . 87 19 19 SER HB3 H 4.248 0.001 . 88 19 19 SER HG H 6.631 0.000 1 89 20 20 GLN H H 8.380 0.002 1 90 21 21 TYR H H 7.330 0.001 1 91 21 21 TYR HA H 4.579 0.002 1 92 21 21 TYR HB2 H 3.618 0.001 . 93 21 21 TYR HB3 H 2.728 0.003 . 94 21 21 TYR HD1 H 7.153 0.004 . 95 21 21 TYR HD2 H 7.245 0.000 . 96 22 22 GLY H H 7.915 0.001 1 97 22 22 GLY HA2 H 3.863 0.007 . 98 22 22 GLY HA3 H 3.540 0.000 . 99 23 23 PHE H H 7.398 0.002 1 100 23 23 PHE HA H 5.237 0.002 1 101 23 23 PHE HB2 H 3.412 0.003 . 102 23 23 PHE HB3 H 2.929 0.003 . 103 23 23 PHE HD1 H 7.140 0.001 . 104 23 23 PHE HD2 H 6.722 0.001 . 105 24 24 CYS H H 8.942 0.001 1 106 24 24 CYS HA H 5.743 0.002 1 107 24 24 CYS HB2 H 2.936 0.003 . 108 24 24 CYS HB3 H 2.861 0.005 . 109 25 25 GLY H H 9.246 0.001 1 110 25 25 GLY HA2 H 3.705 0.007 . 111 25 25 GLY HA3 H 2.051 0.006 . 112 26 26 SER H H 8.655 0.001 1 113 26 26 SER HA H 5.025 0.002 1 114 26 26 SER HB2 H 3.980 0.004 . 115 26 26 SER HB3 H 3.622 0.003 . 116 27 27 THR H H 7.041 0.002 1 117 27 27 THR HA H 4.849 0.002 1 118 27 27 THR HB H 4.793 0.002 1 119 27 27 THR HG2 H 1.342 0.001 1 120 28 28 SER H H 9.320 0.002 1 121 28 28 SER HA H 4.182 0.001 1 122 28 28 SER HB2 H 3.966 0.001 . 123 28 28 SER HB3 H 3.966 0.001 . 124 29 29 GLU H H 8.371 0.004 1 125 29 29 GLU HA H 4.066 0.004 1 126 29 29 GLU HB2 H 1.950 0.000 . 127 29 29 GLU HB3 H 1.875 0.001 . 128 29 29 GLU HG2 H 2.309 0.002 . 129 29 29 GLU HG3 H 2.263 0.000 . 130 30 30 TYR H H 7.747 0.002 1 131 30 30 TYR HA H 3.877 0.001 1 132 30 30 TYR HB2 H 3.124 0.002 . 133 30 30 TYR HB3 H 2.805 0.004 . 134 30 30 TYR HD1 H 7.483 0.002 . 135 30 30 TYR HD2 H 7.483 0.002 . 136 31 31 CYS H H 7.665 0.001 1 137 31 31 CYS HA H 4.780 0.002 1 138 31 31 CYS HB2 H 3.163 0.004 . 139 31 31 CYS HB3 H 2.766 0.003 . 140 32 32 SER H H 7.911 0.002 1 141 32 32 SER HA H 4.711 0.003 1 142 32 32 SER HB2 H 4.055 0.002 . 143 32 32 SER HB3 H 3.919 0.003 . 144 33 33 ARG H H 10.048 0.001 1 145 33 33 ARG HA H 4.051 0.001 1 146 33 33 ARG HB2 H 1.898 0.000 . 147 33 33 ARG HB3 H 1.817 0.002 . 148 33 33 ARG HG2 H 1.682 0.000 . 149 33 33 ARG HG3 H 1.682 0.000 . 150 33 33 ARG HD2 H 3.196 0.001 . 151 33 33 ARG HD3 H 3.196 0.001 . 152 33 33 ARG HE H 7.237 0.000 1 153 34 34 ALA H H 8.689 0.001 1 154 34 34 ALA HA H 4.167 0.004 1 155 34 34 ALA HB H 1.340 0.002 1 156 35 35 ASN H H 7.283 0.002 1 157 35 35 ASN HA H 5.004 0.005 1 158 35 35 ASN HB2 H 3.150 0.003 . 159 35 35 ASN HB3 H 2.517 0.001 . 160 36 36 GLY H H 7.892 0.001 1 161 36 36 GLY HA2 H 3.935 0.003 . 162 36 36 GLY HA3 H 3.738 0.000 . 163 37 37 CYS H H 7.162 0.001 1 164 37 37 CYS HA H 4.257 0.004 1 165 37 37 CYS HB2 H 2.042 0.006 . 166 37 37 CYS HB3 H 3.243 0.001 . 167 38 38 GLN H H 9.541 0.005 1 168 38 38 GLN HA H 4.468 0.004 1 169 38 38 GLN HB2 H 1.707 0.003 . 170 38 38 GLN HB3 H 1.707 0.003 . 171 38 38 GLN HG2 H 2.246 0.002 . 172 38 38 GLN HG3 H 2.149 0.002 . 173 39 39 SER H H 7.487 0.001 1 174 39 39 SER HA H 4.462 0.002 1 175 39 39 SER HB2 H 4.046 0.004 . 176 39 39 SER HB3 H 3.766 0.001 . 177 40 40 ASN H H 9.086 0.005 1 178 40 40 ASN HA H 4.274 0.001 1 179 40 40 ASN HB2 H 2.917 0.002 . 180 40 40 ASN HB3 H 2.811 0.001 . 181 41 41 CYS H H 7.948 0.011 1 182 41 41 CYS HA H 4.763 0.003 1 183 41 41 CYS HB2 H 3.547 0.003 . 184 41 41 CYS HB3 H 2.509 0.002 . 185 42 42 ARG H H 8.426 0.001 1 186 42 42 ARG HA H 4.574 0.002 1 187 42 42 ARG HB2 H 1.922 0.003 . 188 42 42 ARG HB3 H 1.922 0.003 . 189 42 42 ARG HG2 H 1.677 0.001 . 190 42 42 ARG HG3 H 1.586 0.003 . 191 42 42 ARG HD2 H 3.196 0.000 . 192 42 42 ARG HD3 H 3.142 0.011 . 193 42 42 ARG HE H 7.247 0.003 1 194 43 43 GLY H H 8.202 0.002 1 195 43 43 GLY HA2 H 3.832 0.000 . 196 43 43 GLY HA3 H 3.715 0.001 . stop_ save_