data_21067 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Beta-proline alternating homotetramer made of 5-phenylpyrrolidine-2,4-dicarboxylate monomeric units. ZZE conformation. ; _BMRB_accession_number 21067 _BMRB_flat_file_name bmr21067.str _Entry_type new _Submission_date 2016-05-06 _Accession_date 2016-05-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Beta-proline homotetramer made of 5-phenylpyrrolidine-2,4-dicarboxylate monomeric units. The conformations for three peptide bonds connecting monomeric units are Z,Z,E. Conformations of three beta-proline ring chiral centres distinctly alternates between adjacent monomeric units. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mantsyzov Alexey B. . 2 Polshakov Vladimir I. . 3 Kudryavtsev Konstantin V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 57 "13C chemical shifts" 32 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-10-01 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 21064 'Beta-Pro EZZ' 21065 'Beta-Pro ZZZ' 21066 'Beta-Pro ZEZ' 21068 'Beta-Pro ZZEZ' 21069 'Beta-Pro ZEZZ' stop_ _Original_release_date 2016-05-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Theoretical and NMR Conformational Studies of beta-Proline Oligopeptides With Alternating Chirality of Pyrrolidine Units ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29644215 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mantsyzov Alexey B. . 2 Savelyev Oleg Y. . 3 Ivantcova Polina M. . 4 Brase Stefan . . 5 Kudryavtsev Konstantin V. . 6 Polshakov Vladimir I. . stop_ _Journal_abbreviation 'Front. Chem.' _Journal_volume 6 _Journal_issue 91 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1 _Page_last 12 _Year 2018 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full . _Citation_title ; Structural Studies and Anticancer Activity of a Novel Class of beta- Peptides ; _Citation_status published _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 Kudryavtsev Konstantin V. . 2 Yu Chia-Chun . . 3 Ivantcova Polina M. . 4 Polshakov Vladimir I. . 5 Churakov Andrei V. . 6 Brase Stefan . . 7 Zefirov Nikolay S. . 8 Guh Jih-Hwa . . stop_ _Journal_abbreviation 'Chem Asian J' _Journal_name_full . _Journal_volume 10 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 383 _Page_last 389 _Year 2015 _Details . save_ save_ref_2 _Saveframe_category citation _Citation_full . _Citation_title ; Alternating Asymmetric Self-Induction in Functionalized Pyrrolidine Oligomers ; _Citation_status published _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 Kudryavtsev Konstantin V. . 2 Ivantcova Polina M. . 3 Churakov Andrei V. . 4 Wiedmann Steffen . . 5 Luy Burkhard . . 6 Muhle-Goll Claudia . . 7 Zefirov Nikolay S. . 8 Brase Stefan . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed.' _Journal_name_full . _Journal_volume 52 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 12736 _Page_last 12740 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Beta-Pro ZZE' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Beta-Pro ZZE' $Beta-Pro_ZZE 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_Beta-Pro_ZZE _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Beta-Pro_ZZE _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'DE NOVO PROTEIN (ARTIFICIALLY DESIGNED, OFTEN SYNTHETIC)' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 4 _Mol_residue_sequence ; XXXX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 SSR UVR 2 RRS UVR 3 SSR UVR 4 RRT UVR 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 $Beta-Pro_ZZE . . . . . . 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 $Beta-Pro_ZZE 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Beta-peptide in DMSO-d6.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Beta-Pro_ZZE . mM 5 7 'natural abundance' DMSO-d6 100 % . . [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_CMTS _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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_ save_2D_1H-1H_ROESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HMBC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMBC' _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 298 . 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 TMS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 TMS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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-13C HSQC' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' '2D 1H-13C HMBC' 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 'Beta-Pro ZZE' _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 UVR C C 170.128 0.009 . 2 1 1 UVR C21 C 126.310 0.009 3 3 1 1 UVR C22 C 126.310 0.009 3 4 1 1 UVR CA C 62.759 0.009 . 5 1 1 UVR CB C 46.995 0.009 . 6 1 1 UVR CD C 58.785 0.009 . 7 1 1 UVR CG C 32.541 0.009 . 8 1 1 UVR H21 H 7.344 0.004 3 9 1 1 UVR H22 H 7.344 0.004 3 10 1 1 UVR H31 H 7.398 0.004 3 11 1 1 UVR H32 H 7.398 0.004 3 12 1 1 UVR HA H 4.815 0.004 . 13 1 1 UVR HB H 2.964 0.004 . 14 1 1 UVR HD H 3.649 0.004 . 15 1 1 UVR HG1 H 2.101 0.004 . 16 1 1 UVR HG2 H 1.737 0.004 . 17 1 1 UVR HZ1 H 3.870 0.004 1 18 1 1 UVR HZ2 H 3.870 0.004 1 19 1 1 UVR HZ3 H 3.870 0.004 1 20 2 2 UVR C C 165.990 0.009 . 21 2 2 UVR C21 C 125.839 0.009 3 22 2 2 UVR C22 C 125.839 0.009 3 23 2 2 UVR CA C 60.467 0.009 . 24 2 2 UVR CB C 47.071 0.009 . 25 2 2 UVR CD C 57.840 0.009 . 26 2 2 UVR CG C 28.157 0.009 . 27 2 2 UVR H21 H 7.353 0.004 3 28 2 2 UVR H22 H 7.353 0.004 3 29 2 2 UVR H31 H 7.416 0.004 3 30 2 2 UVR H32 H 7.416 0.004 3 31 2 2 UVR HA H 5.301 0.004 . 32 2 2 UVR HB H 2.692 0.004 . 33 2 2 UVR HD H 3.041 0.004 . 34 2 2 UVR HG1 H 1.679 0.004 . 35 2 2 UVR HG2 H 2.019 0.004 . 36 2 2 UVR HZ1 H 3.557 0.004 1 37 2 2 UVR HZ2 H 3.557 0.004 1 38 2 2 UVR HZ3 H 3.557 0.004 1 39 3 3 UVR C C 167.648 0.009 . 40 3 3 UVR C21 C 126.827 0.009 3 41 3 3 UVR C22 C 126.827 0.009 3 42 3 3 UVR CA C 61.837 0.009 . 43 3 3 UVR CB C 46.777 0.009 . 44 3 3 UVR CD C 58.535 0.009 . 45 3 3 UVR CG C 29.586 0.009 . 46 3 3 UVR H21 H 7.348 0.004 3 47 3 3 UVR H22 H 7.348 0.004 3 48 3 3 UVR H31 H 7.042 0.004 3 49 3 3 UVR H32 H 7.042 0.004 3 50 3 3 UVR HA H 5.726 0.004 . 51 3 3 UVR HB H 3.668 0.004 . 52 3 3 UVR HD H 3.757 0.004 . 53 3 3 UVR HG1 H 2.058 0.004 . 54 3 3 UVR HG2 H 2.227 0.004 . 55 3 3 UVR HZ1 H 3.683 0.004 1 56 3 3 UVR HZ2 H 3.683 0.004 1 57 3 3 UVR HZ3 H 3.683 0.004 1 58 4 4 UVR C C 168.373 0.009 . 59 4 4 UVR C21 C 128.188 0.009 3 60 4 4 UVR C22 C 128.188 0.009 3 61 4 4 UVR CA C 62.881 0.009 . 62 4 4 UVR CB C 46.559 0.009 . 63 4 4 UVR CD C 59.123 0.009 . 64 4 4 UVR CE C 173.978 0.009 . 65 4 4 UVR CG C 31.283 0.009 . 66 4 4 UVR H21 H 7.335 0.004 3 67 4 4 UVR H22 H 7.335 0.004 3 68 4 4 UVR H31 H 7.264 0.004 3 69 4 4 UVR H32 H 7.264 0.004 3 70 4 4 UVR HA H 5.369 0.004 . 71 4 4 UVR HB H 3.511 0.004 . 72 4 4 UVR HD H 5.410 0.004 . 73 4 4 UVR HG1 H 2.716 0.004 . 74 4 4 UVR HG2 H 2.659 0.004 . 75 4 4 UVR HZ1 H 3.870 0.004 1 76 4 4 UVR HZ2 H 3.870 0.004 1 77 4 4 UVR HZ3 H 3.870 0.004 1 78 4 4 UVR CT1 C 26.924 0.009 1 79 4 4 UVR CT2 C 26.924 0.009 1 80 4 4 UVR CT3 C 26.924 0.009 1 81 4 4 UVR HT11 H 1.048 0.004 1 82 4 4 UVR HT12 H 1.048 0.004 1 83 4 4 UVR HT13 H 1.048 0.004 1 84 4 4 UVR HT21 H 1.048 0.004 1 85 4 4 UVR HT22 H 1.048 0.004 1 86 4 4 UVR HT23 H 1.048 0.004 1 87 4 4 UVR HT31 H 1.048 0.004 1 88 4 4 UVR HT32 H 1.048 0.004 1 89 4 4 UVR HT33 H 1.048 0.004 1 stop_ save_