data_25169 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for RCB-1 peptide ; _BMRB_accession_number 25169 _BMRB_flat_file_name bmr25169.str _Entry_type original _Submission_date 2014-08-21 _Accession_date 2014-08-21 _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 Boldbaatar Delgerbat . . 2 Elseedi Hesham R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 108 "13C chemical shifts" 38 "15N chemical shifts" 15 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-28 update BMRB 'update entry citation' 2015-08-31 original author 'original release' stop_ _Original_release_date 2015-08-31 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Synthesis, Structural Characterization, and Bioactivity of the Stable Peptide RCB-1 from Ricinus communis ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26509914 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Boldbaatar Delgerbat . . 2 Gunasekera Sunithi . . 3 Elseedi Hesham R. . 4 Goransson Ulf . . stop_ _Journal_abbreviation 'J. Nat. Prod.' _Journal_volume 78 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2545 _Page_last 2551 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Stable Peptide Biomarker RCB-1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RCB-1 $RCB-1 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_RCB-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RCB-1 _Molecular_mass 2073.630 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence ; ARCCLVMPVPPFACVKFCS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 ARG 3 3 CYS 4 4 CYS 5 5 LEU 6 6 VAL 7 7 MET 8 8 PRO 9 9 VAL 10 10 PRO 11 11 PRO 12 12 PHE 13 13 ALA 14 14 CYS 15 15 VAL 16 16 LYS 17 17 PHE 18 18 CYS 19 19 SER 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 _Details $RCB-1 'castor bean' 3988 Eukaryota Viridiplantae Ricinus Communis 'Ricinus communis (L.)' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $RCB-1 'chemical synthesis' . . . . 'not applicable' 'not applicable' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_RCB-1_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RCB-1 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details HDIII save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $RCB-1_sample save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $RCB-1_sample save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $RCB-1_sample save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $RCB-1_sample save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $RCB-1_sample save_ ####################### # Sample conditions # ####################### save_RCB-1_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5 . pH temperature 290 . K stop_ save_ save_RCB-1_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5 . pH temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_RCB-1_chemical_shifts _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 na C 13 'methyl carbons' ppm 0 na indirect . . . 1 water H 1 protons ppm 4.695 na indirect . . . 1 na N 15 nitrogen ppm 0 na indirect . . . 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_RCB-1_assigned_chem_shift_list _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $RCB-1_sample stop_ _Sample_conditions_label $RCB-1_conditions_1 _Chem_shift_reference_set_label $RCB-1_chemical_shifts _Mol_system_component_name RCB-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 ALA HA H 3.984 0.000 . 2 1 1 ALA HB H 1.253 0.000 . 3 1 1 ALA CA C 51.611 0.000 . 4 1 1 ALA CB C 19.586 0.000 . 5 2 2 ARG H H 8.729 0.004 . 6 2 2 ARG HA H 4.406 0.000 . 7 2 2 ARG HB2 H 1.650 0.000 . 8 2 2 ARG HB3 H 1.588 0.000 . 9 2 2 ARG HG2 H 1.473 0.000 . 10 2 2 ARG HG3 H 1.473 0.000 . 11 2 2 ARG HD2 H 3.043 0.000 . 12 2 2 ARG HD3 H 3.043 0.000 . 13 2 2 ARG CA C 55.314 0.000 . 14 2 2 ARG CB C 32.045 0.016 . 15 2 2 ARG N N 120.203 0.000 . 16 3 3 CYS H H 9.237 0.002 . 17 3 3 CYS HA H 4.227 0.000 . 18 3 3 CYS HB2 H 2.841 0.000 . 19 3 3 CYS HB3 H 2.732 0.000 . 20 3 3 CYS CA C 58.289 0.000 . 21 3 3 CYS CB C 42.127 0.005 . 22 3 3 CYS N N 124.206 0.000 . 23 4 4 CYS H H 8.979 0.000 . 24 4 4 CYS HA H 4.796 0.000 . 25 4 4 CYS HB2 H 2.801 0.000 . 26 4 4 CYS HB3 H 2.699 0.000 . 27 4 4 CYS CB C 40.190 0.005 . 28 4 4 CYS N N 129.560 0.000 . 29 5 5 LEU H H 7.652 0.000 . 30 5 5 LEU HA H 4.368 0.000 . 31 5 5 LEU HB2 H 1.409 0.000 . 32 5 5 LEU HB3 H 1.299 0.000 . 33 5 5 LEU HG H 1.151 0.000 . 34 5 5 LEU HD1 H 0.773 0.000 . 35 5 5 LEU HD2 H 0.635 0.000 . 36 5 5 LEU CA C 55.950 0.000 . 37 5 5 LEU CB C 44.899 0.010 . 38 5 5 LEU N N 123.287 0.000 . 39 6 6 VAL H H 8.475 0.003 . 40 6 6 VAL HA H 4.441 0.000 . 41 6 6 VAL HB H 1.710 0.000 . 42 6 6 VAL HG1 H 0.773 0.000 . 43 6 6 VAL HG2 H 0.700 0.000 . 44 6 6 VAL CA C 57.277 0.000 . 45 6 6 VAL CB C 34.170 0.000 . 46 6 6 VAL N N 126.471 0.000 . 47 7 7 MET H H 8.478 0.002 . 48 7 7 MET HA H 4.335 0.001 . 49 7 7 MET HB2 H 2.059 0.000 . 50 7 7 MET HB3 H 1.929 0.000 . 51 7 7 MET HG2 H 2.641 0.000 . 52 7 7 MET HG3 H 2.590 0.000 . 53 7 7 MET CA C 54.526 0.000 . 54 7 7 MET CB C 34.112 0.000 . 55 7 7 MET N N 125.079 0.000 . 56 8 8 PRO HA H 4.602 0.001 . 57 8 8 PRO HB2 H 2.129 0.000 . 58 8 8 PRO HB3 H 2.062 0.002 . 59 8 8 PRO HG2 H 2.017 0.004 . 60 8 8 PRO HG3 H 1.794 0.000 . 61 8 8 PRO HD2 H 3.704 0.000 . 62 8 8 PRO HD3 H 3.704 0.000 . 63 8 8 PRO CA C 61.549 0.000 . 64 8 8 PRO CB C 31.542 0.015 . 65 8 8 PRO CG C 26.833 0.015 . 66 9 9 VAL H H 6.646 0.001 . 67 9 9 VAL HA H 4.420 0.002 . 68 9 9 VAL HB H 1.981 0.000 . 69 9 9 VAL HG1 H 0.725 0.000 . 70 9 9 VAL HG2 H 0.518 0.000 . 71 9 9 VAL CA C 60.032 0.000 . 72 9 9 VAL CB C 32.492 0.000 . 73 9 9 VAL N N 112.083 0.000 . 74 10 10 PRO HA H 2.875 0.001 . 75 10 10 PRO HB2 H 1.953 0.000 . 76 10 10 PRO HB3 H 1.364 0.005 . 77 10 10 PRO HG2 H 1.830 0.001 . 78 10 10 PRO HG3 H 1.735 0.001 . 79 10 10 PRO HD2 H 3.387 0.032 . 80 10 10 PRO HD3 H 3.310 0.003 . 81 10 10 PRO CA C 61.584 0.000 . 82 10 10 PRO CB C 30.139 0.023 . 83 10 10 PRO CG C 27.050 0.034 . 84 11 11 PRO HA H 4.247 0.004 . 85 11 11 PRO HB2 H 2.308 0.000 . 86 11 11 PRO HB3 H 1.878 0.003 . 87 11 11 PRO HG2 H 1.845 0.001 . 88 11 11 PRO HG3 H 1.297 0.004 . 89 11 11 PRO HD2 H 3.314 0.003 . 90 11 11 PRO HD3 H 3.182 0.004 . 91 11 11 PRO CA C 63.725 0.000 . 92 11 11 PRO CB C 32.597 0.022 . 93 11 11 PRO CG C 24.794 0.062 . 94 12 12 PHE H H 9.193 0.001 . 95 12 12 PHE HA H 4.227 0.000 . 96 12 12 PHE HB2 H 3.147 0.004 . 97 12 12 PHE HB3 H 2.873 0.001 . 98 12 12 PHE HD1 H 7.014 0.000 . 99 12 12 PHE HD2 H 7.014 0.000 . 100 12 12 PHE HE1 H 7.115 0.002 . 101 12 12 PHE HE2 H 7.115 0.002 . 102 12 12 PHE CA C 58.186 0.000 . 103 12 12 PHE CB C 35.143 0.005 . 104 12 12 PHE N N 123.347 0.000 . 105 13 13 ALA H H 6.983 0.000 . 106 13 13 ALA HA H 4.154 0.000 . 107 13 13 ALA HB H 1.209 0.000 . 108 13 13 ALA CA C 51.717 0.000 . 109 13 13 ALA CB C 19.667 0.000 . 110 13 13 ALA N N 118.951 0.000 . 111 14 14 CYS H H 8.719 0.001 . 112 14 14 CYS HA H 4.264 0.000 . 113 14 14 CYS HB2 H 2.764 0.000 . 114 14 14 CYS HB3 H 2.480 0.000 . 115 14 14 CYS CA C 58.350 0.000 . 116 14 14 CYS CB C 42.848 0.020 . 117 14 14 CYS N N 119.170 0.000 . 118 15 15 VAL H H 8.837 0.001 . 119 15 15 VAL HA H 3.962 0.000 . 120 15 15 VAL HB H 1.782 0.000 . 121 15 15 VAL HG1 H 0.737 0.000 . 122 15 15 VAL HG2 H 0.625 0.000 . 123 15 15 VAL CA C 62.738 0.000 . 124 15 15 VAL CB C 32.855 0.000 . 125 15 15 VAL N N 126.774 0.000 . 126 16 16 LYS H H 7.315 0.004 . 127 16 16 LYS HA H 4.368 0.000 . 128 16 16 LYS HB2 H 1.488 0.000 . 129 16 16 LYS HB3 H 1.488 0.000 . 130 16 16 LYS HG2 H 1.179 0.000 . 131 16 16 LYS HG3 H 1.179 0.000 . 132 16 16 LYS HD2 H 1.268 0.000 . 133 16 16 LYS HD3 H 1.268 0.000 . 134 16 16 LYS HE2 H 2.790 0.000 . 135 16 16 LYS HE3 H 2.790 0.000 . 136 16 16 LYS CA C 56.399 0.000 . 137 16 16 LYS CB C 36.496 0.000 . 138 16 16 LYS N N 120.776 0.000 . 139 17 17 PHE H H 9.192 0.000 . 140 17 17 PHE HA H 4.751 0.000 . 141 17 17 PHE HB2 H 2.950 0.000 . 142 17 17 PHE HB3 H 2.734 0.000 . 143 17 17 PHE HD1 H 6.999 0.000 . 144 17 17 PHE HD2 H 6.999 0.000 . 145 17 17 PHE HE1 H 7.161 0.003 . 146 17 17 PHE HE2 H 7.161 0.003 . 147 17 17 PHE CB C 39.778 0.009 . 148 17 17 PHE N N 127.566 0.000 . 149 18 18 CYS H H 9.067 0.002 . 150 18 18 CYS HA H 4.725 0.000 . 151 18 18 CYS HB2 H 3.142 0.000 . 152 18 18 CYS HB3 H 2.675 0.000 . 153 18 18 CYS CB C 39.572 0.000 . 154 18 18 CYS N N 120.458 0.000 . 155 19 19 SER H H 8.333 0.001 . 156 19 19 SER HA H 4.161 0.000 . 157 19 19 SER HB2 H 3.737 0.000 . 158 19 19 SER HB3 H 3.737 0.000 . 159 19 19 SER CA C 59.947 0.000 . 160 19 19 SER CB C 64.262 0.000 . 161 19 19 SER N N 121.948 0.000 . stop_ save_