data_36273 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of Roseltide rT7 ; _BMRB_accession_number 36273 _BMRB_flat_file_name bmr36273.str _Entry_type original _Submission_date 2019-07-30 _Accession_date 2019-11-14 _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 Fan J. S. . 2 Kam A. . . 3 Loo S. . . 4 Yang D. . . 5 Tam P. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 144 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-04 update BMRB 'update entry citation' 2019-11-20 original author 'original release' stop_ _Original_release_date 2019-11-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Roseltide rT7 is a disulfide-rich, anionic, and cell-penetrating peptide that inhibits proteasomal degradation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31727740 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kam A. . . 2 Loo S. . . 3 Fan J. S. . 4 Sze S. K. . 5 Yang D. . . 6 Tam J. P. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 294 _Journal_issue 51 _Journal_ASTM JBCHA3 _Journal_ISSN 1083-351X _Journal_CSD 0071 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 19604 _Page_last 19615 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Roseltide rT7' _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 3707.386 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; CVSSGIVDACSECCEPDKCI IMLPTWPPRYVCSV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 CYS 2 2 VAL 3 3 SER 4 4 SER 5 5 GLY 6 6 ILE 7 7 VAL 8 8 ASP 9 9 ALA 10 10 CYS 11 11 SER 12 12 GLU 13 13 CYS 14 14 CYS 15 15 GLU 16 16 PRO 17 17 ASP 18 18 LYS 19 19 CYS 20 20 ILE 21 21 ILE 22 22 MET 23 23 LEU 24 24 PRO 25 25 THR 26 26 TRP 27 27 PRO 28 28 PRO 29 29 ARG 30 30 TYR 31 31 VAL 32 32 CYS 33 33 SER 34 34 VAL 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 'Hibiscus sabdariffa' 183260 Eukaryota Viridiplantae Hibiscus sabdariffa 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 na . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mM Roseltide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM 'natural abundance' D2O 6 % [U-2H] H2O 94 % 'natural abundance' 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 refinement 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 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details 'with cryoprobe' 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_ save_2D_1H-1H_ROESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _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 . mM pH 4 0.1 pH pressure 1 . atm temperature 307 0.5 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 na 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 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-1H ROESY' 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 CYS H H 7.891 0.00 1 2 1 1 CYS HA H 4.444 0.00 1 3 1 1 CYS HB2 H 1.833 0.00 1 4 1 1 CYS HB3 H 1.976 0.00 1 5 2 2 VAL H H 8.777 0.00 1 6 2 2 VAL HA H 4.131 0.00 1 7 2 2 VAL HB H 1.961 0.00 1 8 2 2 VAL HG1 H 0.579 0.00 1 9 2 2 VAL HG2 H 0.901 0.00 1 10 3 3 SER H H 9.026 0.00 1 11 3 3 SER HA H 4.020 0.00 1 12 3 3 SER HB2 H 3.802 0.00 1 13 3 3 SER HB3 H 3.852 0.00 1 14 4 4 SER H H 7.116 0.00 1 15 4 4 SER HA H 4.720 0.01 1 16 4 4 SER HB2 H 3.679 0.00 1 17 5 5 GLY H H 7.640 0.00 1 18 5 5 GLY HA2 H 3.895 0.00 1 19 5 5 GLY HA3 H 4.420 0.00 1 20 6 6 ILE H H 8.202 0.00 1 21 6 6 ILE HA H 4.983 0.00 1 22 6 6 ILE HB H 1.644 0.01 1 23 6 6 ILE HG12 H 1.120 0.00 1 24 6 6 ILE HG2 H 0.837 0.01 1 25 6 6 ILE HD1 H 0.901 0.00 1 26 7 7 VAL H H 9.281 0.00 1 27 7 7 VAL HA H 4.821 0.00 1 28 7 7 VAL HB H 2.351 0.00 1 29 7 7 VAL HG1 H 0.684 0.00 1 30 7 7 VAL HG2 H 0.846 0.00 1 31 8 8 ASP H H 8.124 0.00 1 32 8 8 ASP HA H 4.909 0.00 1 33 8 8 ASP HB2 H 2.903 0.00 1 34 8 8 ASP HB3 H 2.965 0.00 1 35 9 9 ALA H H 7.140 0.00 1 36 9 9 ALA HA H 4.125 0.00 1 37 9 9 ALA HB H 1.283 0.00 1 38 10 10 CYS H H 8.395 0.00 1 39 10 10 CYS HA H 4.490 0.00 1 40 10 10 CYS HB2 H 2.560 0.00 1 41 10 10 CYS HB3 H 2.974 0.00 1 42 11 11 SER H H 7.900 0.00 1 43 11 11 SER HA H 4.032 0.00 1 44 11 11 SER HB2 H 3.943 0.00 1 45 11 11 SER HB3 H 3.789 0.00 1 46 12 12 GLU H H 7.805 0.00 1 47 12 12 GLU HA H 4.236 0.00 1 48 12 12 GLU HB2 H 2.140 0.00 1 49 12 12 GLU HB3 H 2.250 0.00 1 50 12 12 GLU HG2 H 2.466 0.00 1 51 12 12 GLU HG3 H 2.514 0.00 1 52 13 13 CYS H H 7.892 0.00 1 53 13 13 CYS HA H 5.293 0.00 1 54 13 13 CYS HB2 H 2.406 0.00 1 55 13 13 CYS HB3 H 3.606 0.00 1 56 14 14 CYS H H 8.825 0.00 1 57 14 14 CYS HA H 4.483 0.00 1 58 14 14 CYS HB2 H 2.710 0.00 1 59 14 14 CYS HB3 H 3.268 0.00 1 60 15 15 GLU H H 8.275 0.00 1 61 15 15 GLU HA H 4.889 0.00 1 62 15 15 GLU HB2 H 2.058 0.00 1 63 15 15 GLU HB3 H 2.139 0.00 1 64 15 15 GLU HG2 H 2.344 0.00 1 65 16 16 PRO HG2 H 1.770 0.00 1 66 16 16 PRO HD2 H 3.656 0.00 1 67 16 16 PRO HD3 H 3.565 0.00 1 68 17 17 ASP H H 8.571 0.00 1 69 17 17 ASP HA H 4.550 0.00 1 70 17 17 ASP HB2 H 2.872 0.00 1 71 17 17 ASP HB3 H 2.915 0.00 1 72 18 18 LYS H H 7.912 0.00 1 73 18 18 LYS HA H 4.466 0.00 1 74 18 18 LYS HB2 H 1.852 0.00 1 75 18 18 LYS HB3 H 1.948 0.00 1 76 19 19 CYS H H 7.108 0.00 1 77 19 19 CYS HA H 5.105 0.00 1 78 19 19 CYS HB2 H 3.003 0.00 1 79 19 19 CYS HB3 H 3.490 0.00 1 80 20 20 ILE H H 8.416 0.00 1 81 20 20 ILE HA H 4.829 0.00 1 82 20 20 ILE HB H 1.900 0.00 1 83 20 20 ILE HG12 H 1.205 0.00 1 84 20 20 ILE HG2 H 0.981 0.00 1 85 21 21 ILE H H 8.363 0.00 1 86 21 21 ILE HA H 4.028 0.00 1 87 21 21 ILE HB H 1.741 0.00 1 88 21 21 ILE HG13 H 1.141 0.06 1 89 21 21 ILE HD1 H 0.853 0.00 1 90 22 22 MET H H 8.120 0.00 1 91 22 22 MET HA H 4.463 0.00 1 92 22 22 MET HB3 H 1.824 0.00 1 93 22 22 MET HG2 H 2.296 0.00 1 94 23 23 LEU H H 8.092 0.00 1 95 23 23 LEU HA H 4.371 0.00 1 96 23 23 LEU HB2 H 1.603 0.00 1 97 23 23 LEU HG H 1.389 0.00 1 98 23 23 LEU HD1 H 0.870 0.00 1 99 24 24 PRO HA H 4.680 0.00 1 100 25 25 THR H H 8.252 0.00 1 101 25 25 THR HA H 4.097 0.00 1 102 25 25 THR HB H 4.274 0.00 1 103 25 25 THR HG2 H 1.227 0.00 1 104 26 26 TRP H H 7.540 0.00 1 105 26 26 TRP HA H 4.508 0.00 1 106 26 26 TRP HB3 H 3.132 0.00 1 107 26 26 TRP HD1 H 7.232 0.00 1 108 26 26 TRP HE1 H 10.201 0.00 1 109 26 26 TRP HE3 H 7.685 0.00 1 110 26 26 TRP HZ2 H 7.549 0.00 1 111 26 26 TRP HZ3 H 7.217 0.00 1 112 26 26 TRP HH2 H 7.279 0.00 1 113 28 28 PRO HA H 4.270 0.00 1 114 29 29 ARG H H 8.674 0.00 1 115 29 29 ARG HA H 4.571 0.00 1 116 29 29 ARG HB3 H 1.650 0.00 1 117 29 29 ARG HG2 H 1.452 0.00 1 118 29 29 ARG HG3 H 1.584 0.00 1 119 29 29 ARG HD2 H 2.892 0.00 1 120 29 29 ARG HD3 H 3.136 0.00 1 121 29 29 ARG HE H 7.016 0.00 1 122 30 30 TYR H H 8.509 0.00 1 123 30 30 TYR HA H 5.020 0.00 1 124 30 30 TYR HB2 H 2.192 0.00 1 125 30 30 TYR HB3 H 2.886 0.00 1 126 30 30 TYR HD1 H 6.654 0.00 1 127 30 30 TYR HE1 H 6.683 0.00 1 128 31 31 VAL H H 9.262 0.00 1 129 31 31 VAL HA H 4.739 0.01 1 130 31 31 VAL HB H 1.953 0.00 1 131 31 31 VAL HG1 H 0.867 0.00 1 132 32 32 CYS H H 9.176 0.00 1 133 32 32 CYS HA H 5.059 0.00 1 134 32 32 CYS HB2 H 2.240 0.00 1 135 32 32 CYS HB3 H 3.347 0.00 1 136 33 33 SER H H 8.302 0.00 1 137 33 33 SER HA H 4.777 0.00 1 138 33 33 SER HB2 H 3.813 0.00 1 139 33 33 SER HB3 H 3.880 0.00 1 140 34 34 VAL H H 7.936 0.00 1 141 34 34 VAL HA H 4.273 0.00 1 142 34 34 VAL HB H 2.098 0.00 1 143 34 34 VAL HG1 H 0.855 0.00 1 144 34 34 VAL HG2 H 0.918 0.00 1 stop_ save_