data_50575 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Cyclosporin E in chloroform ; _BMRB_accession_number 50575 _BMRB_flat_file_name bmr50575.str _Entry_type original _Submission_date 2020-11-17 _Accession_date 2020-11-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR chemical shifts and some J-couplings of CsE in CDCl3' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Efimov Sergey V. . 2 Kobchikova Polina P. . 3 Klochkov Vladimir V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 81 "13C chemical shifts" 61 "15N chemical shifts" 11 "coupling constants" 19 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-20 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27779 'Cyclosporin D in chloroform' stop_ _Original_release_date 2020-11-17 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Comparison of cyclosporin variants B-E based on their structural properties and activity in mitochondrial membranes ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32307084 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Efimov Sergey V. . 2 Dubinin Mikhail V. . 3 Kobchikova Polina P. . 4 Zgadzay Yuriy O. . 5 Khodov Ilya A. . 6 Belosludtsev Konstantin N. . 7 Klochkov Vladimir V. . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume 526 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1054 _Page_last 1060 _Year 2020 _Details 'MD, NMR and biochemical comparative study of cyclosporin variants B, C, D, and E.' loop_ _Keyword NMR cyclosporin mitochondria 'molecular dynamics' pore stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name CsE _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CsE peptide' $entity_1 stop_ _System_molecular_weight 1188.6 _System_physical_state native _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 _Name_common entity_1 _Molecular_mass 1188.6 _Mol_thiol_state 'not present' _Details cyclo[N(Me)Bmt(E)-Abu-Sar-N(Me)Leu-Val-N(Me)Leu-Ala-D-Ala-N(Me)Leu-N(Me)Leu-Val] ############################## # Polymer residue sequence # ############################## _Residue_count 11 _Mol_residue_sequence ; XXGLVLAXLLV ; loop_ _Residue_seq_code _Residue_label 1 BMT 2 ABU 3 SAR 4 MLE 5 VAL 6 MLE 7 ALA 8 DAL 9 MLE 10 MLE 11 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_BMT _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 4-METHYL-4-[(E)-2-BUTENYL]-4,N-METHYL-THREONINE _BMRB_code BMT _PDB_code BMT _Standard_residue_derivative . _Molecular_mass 201.263 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CN CN C . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? OG1 OG1 O . 0 . ? CG2 CG2 C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE CE C . 0 . ? CZ CZ C . 0 . ? CH CH C . 0 . ? H H H . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? HN3 HN3 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB HB H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HD11 HD11 H . 0 . ? HD12 HD12 H . 0 . ? HD13 HD13 H . 0 . ? HD22 HD22 H . 0 . ? HD23 HD23 H . 0 . ? HE HE H . 0 . ? HZ HZ H . 0 . ? HH1 HH1 H . 0 . ? HH2 HH2 H . 0 . ? HH3 HH3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CN ? ? SING N CA ? ? SING N H ? ? SING CN HN1 ? ? SING CN HN2 ? ? SING CN HN3 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB OG1 ? ? SING CB CG2 ? ? SING CB HB ? ? SING OG1 HG1 ? ? SING CG2 CD1 ? ? SING CG2 CD2 ? ? SING CG2 HG2 ? ? SING CD1 HD11 ? ? SING CD1 HD12 ? ? SING CD1 HD13 ? ? SING CD2 CE ? ? SING CD2 HD22 ? ? SING CD2 HD23 ? ? DOUB CE CZ ? ? SING CE HE ? ? SING CZ CH ? ? SING CZ HZ ? ? SING CH HH1 ? ? SING CH HH2 ? ? SING CH HH3 ? ? stop_ save_ save_chem_comp_SAR _Saveframe_category polymer_residue _Mol_type 'PEPTIDE LINKING' _Name_common SARCOSINE _BMRB_code SAR _PDB_code SAR _Standard_residue_derivative . _Molecular_mass 89.093 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CN CN C . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA2 HA2 H . 0 . ? HA3 HA3 H . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? HN3 HN3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N CN ? ? SING N H ? ? SING CA C ? ? SING CA HA2 ? ? SING CA HA3 ? ? DOUB C O ? ? SING C OXT ? ? SING CN HN1 ? ? SING CN HN2 ? ? SING CN HN3 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_ABU _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'GAMMA-AMINO-BUTANOIC ACID' _BMRB_code ABU _PDB_code ABU _Standard_residue_derivative . _Molecular_mass 103.120 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE1 OE1 O . 0 . ? OE2 OE2 O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA1 HA1 H . 0 . ? HA2 HA2 H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HE2 HE2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA CB ? ? SING CA HA1 ? ? SING CA HA2 ? ? SING CB CG ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CG CD ? ? SING CG HG1 ? ? SING CG HG2 ? ? DOUB CD OE1 ? ? SING CD OE2 ? ? SING OE2 HE2 ? ? stop_ save_ save_chem_comp_MLE _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N-METHYLLEUCINE _BMRB_code MLE _PDB_code MLE _Standard_residue_derivative . _Molecular_mass 145.199 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CN CN C . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? HN3 HN3 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? HD11 HD11 H . 0 . ? HD12 HD12 H . 0 . ? HD13 HD13 H . 0 . ? HD21 HD21 H . 0 . ? HD22 HD22 H . 0 . ? HD23 HD23 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CN ? ? SING N CA ? ? SING N H ? ? SING CN HN1 ? ? SING CN HN2 ? ? SING CN HN3 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD1 ? ? SING CG CD2 ? ? SING CG HG ? ? SING CD1 HD11 ? ? SING CD1 HD12 ? ? SING CD1 HD13 ? ? SING CD2 HD21 ? ? SING CD2 HD22 ? ? SING CD2 HD23 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DAL _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ALANINE _BMRB_code DAL _PDB_code DAL _Standard_residue_derivative . _Molecular_mass 89.093 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Tolypocladium inflatum' 29910 Eukaryota Fungi Tolypocladium inflatum $entity_1 'Cylindrocarpum lucidum' 301100 Eukaryota Fungi Cylindrocarpum lucidum stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $entity_1 'obtained from a vendor' . . . . . 'AvaChem Scientific' 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_1 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version . loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Task collection stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_1D_1H_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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 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 'Residual chloroform set to 7.24 ppm for 1H and 77.23 ppm for 13C.' 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 carbon' ppm 0 internal indirect . . . 1 TMS H 1 'methyl protons' ppm 0.05 internal direct . . . 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_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details '1H-13C HMBC for used for assignment of CO groups.' loop_ _Software_label $software_3 stop_ loop_ _Experiment_label '1D 1H' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '2D 1H-15N HSQC' 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 'CsE peptide' _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 BMT C C 170.82 0.10 1 2 1 1 BMT CA C 58.93 0.10 1 3 1 1 BMT CB C 76.43 0.10 1 4 1 1 BMT CG2 C 37.65 0.10 1 5 1 1 BMT CD1 C 16.03 0.10 1 6 1 1 BMT CD2 C 36.71 0.10 1 7 1 1 BMT CE C 129.94 0.10 1 8 1 1 BMT CZ C 126.31 0.10 1 9 1 1 BMT CH C 17.95 0.10 1 10 1 1 BMT NC C 35.45 0.10 1 11 1 1 BMT H H 3.477 0.01 1 12 1 1 BMT HA H 5.789 0.01 1 13 1 1 BMT HB H 3.593 0.01 1 14 1 1 BMT HG1 H 4.858 0.05 1 15 1 1 BMT HG2 H 1.421 0.02 1 16 1 1 BMT HD1 H 0.561 0.01 1 17 1 1 BMT HD22 H 2.594 0.01 2 18 1 1 BMT HD23 H 1.420 0.01 2 19 1 1 BMT HE H 5.311 0.02 1 20 1 1 BMT HZ H 5.338 0.02 1 21 1 1 BMT HH H 1.617 0.01 1 22 1 1 BMT NC N 115.77 0.10 1 23 2 2 ABU C C 174.43 0.10 1 24 2 2 ABU CA C 49.24 0.10 1 25 2 2 ABU CB C 25.26 0.10 1 26 2 2 ABU CG C 10.31 0.10 1 27 2 2 ABU H H 8.072 0.01 1 28 2 2 ABU HA H 4.981 0.01 1 29 2 2 ABU HB2 H 1.698 0.02 1 30 2 2 ABU HB3 H 1.514 0.02 1 31 2 2 ABU HG H 0.814 0.02 1 32 2 2 ABU N N 118.21 0.10 1 33 3 3 SAR C C 171.68 0.10 1 34 3 3 SAR CA C 50.53 0.10 1 35 3 3 SAR NC C 39.56 0.10 1 36 3 3 SAR H H 3.354 0.01 1 37 3 3 SAR HA2 H 4.737 0.02 2 38 3 3 SAR HA3 H 3.191 0.01 2 39 3 3 SAR NC N 112.53 0.10 1 40 4 4 MLE C C 169.880 0.10 1 41 4 4 MLE CA C 55.66 0.10 1 42 4 4 MLE CB C 36.17 0.10 1 43 4 4 MLE CG C 24.81 0.10 1 44 4 4 MLE CD1 C 23.44 0.10 1 45 4 4 MLE CD2 C 21.10 0.10 1 46 4 4 MLE NC C 31.49 0.10 1 47 4 4 MLE H H 3.112 0.01 1 48 4 4 MLE HA H 5.324 0.02 2 49 4 4 MLE HB2 H 1.982 0.02 2 50 4 4 MLE HB3 H 1.599 0.02 2 51 4 4 MLE HG H 1.418 0.02 1 52 4 4 MLE HD11 H 0.921 0.02 1 53 4 4 MLE HD12 H 0.921 0.02 1 54 4 4 MLE HD13 H 0.921 0.02 1 55 4 4 MLE HD21 H 0.846 0.02 1 56 4 4 MLE HD22 H 0.846 0.02 1 57 4 4 MLE HD23 H 0.846 0.02 1 58 4 4 MLE NC N 116.86 0.10 1 59 5 5 VAL C C 173.74 0.10 1 60 5 5 VAL CA C 55.44 0.10 1 61 5 5 VAL CB C 31.14 0.10 1 62 5 5 VAL CG1 C 19.74 0.10 1 63 5 5 VAL CG2 C 18.63 0.10 1 64 5 5 VAL H H 7.419 0.01 1 65 5 5 VAL HA H 4.752 0.01 1 66 5 5 VAL HB H 2.412 0.01 1 67 5 5 VAL HG1 H 1.069 0.01 1 68 5 5 VAL HG2 H 0.935 0.02 1 69 5 5 VAL N N 117.13 0.10 1 70 6 6 MLE C C 171.31 0.10 1 71 6 6 MLE CA C 57.06 0.10 1 72 6 6 MLE CB C 39.00 0.10 1 73 6 6 MLE CG C 25.18 0.20 1 74 6 6 MLE CD1 C 22.54 0.10 1 75 6 6 MLE CD2 C 24.12 0.10 1 76 6 6 MLE NC C 31.88 0.10 1 77 6 6 MLE H H 3.249 0.01 1 78 6 6 MLE HA H 4.724 0.02 1 79 6 6 MLE HB2 H 1.998 0.02 2 80 6 6 MLE HB3 H 1.382 0.02 2 81 6 6 MLE HG H 1.697 0.02 1 82 6 6 MLE HD11 H 0.953 0.02 1 83 6 6 MLE HD12 H 0.953 0.02 1 84 6 6 MLE HD13 H 0.953 0.02 1 85 6 6 MLE HD21 H 0.891 0.02 1 86 6 6 MLE HD22 H 0.891 0.02 1 87 6 6 MLE HD23 H 0.891 0.02 1 88 6 6 MLE NC N 120.11 0.10 1 89 7 7 ALA C C 171.39 0.10 1 90 7 7 ALA CA C 48.80 0.10 1 91 7 7 ALA CB C 18.22 0.10 1 92 7 7 ALA HA H 4.598 0.01 1 93 7 7 ALA HB H 1.186 0.01 1 94 7 7 ALA H H 8.391 0.01 1 95 7 7 ALA N N 126.66 0.10 1 96 8 8 DAL C C 174.40 0.10 1 97 8 8 DAL CA C 46.89 0.10 1 98 8 8 DAL CB C 18.51 0.10 1 99 8 8 DAL HA H 4.723 0.02 1 100 8 8 DAL HB1 H 1.313 0.01 1 101 8 8 DAL HB2 H 1.313 0.01 1 102 8 8 DAL HB3 H 1.313 0.01 1 103 8 8 DAL H H 7.775 0.01 1 104 8 8 DAL N N 115.91 0.10 1 105 9 9 MLE C C 169.89 0.10 1 106 9 9 MLE CA C 49.40 0.10 1 107 9 9 MLE CB C 38.91 0.10 1 108 9 9 MLE CG C 24.57 0.10 1 109 9 9 MLE CD1 C 23.40 0.10 1 110 9 9 MLE CD2 C 21.32 0.10 1 111 9 9 MLE NC C 30.00 0.10 1 112 9 9 MLE H H 3.100 0.01 1 113 9 9 MLE HA H 5.659 0.01 1 114 9 9 MLE HB2 H 2.093 0.02 2 115 9 9 MLE HB3 H 1.291 0.02 2 116 9 9 MLE HG H 1.359 0.02 1 117 9 9 MLE HD11 H 0.938 0.02 1 118 9 9 MLE HD12 H 0.938 0.02 1 119 9 9 MLE HD13 H 0.938 0.02 1 120 9 9 MLE HD21 H 0.840 0.02 1 121 9 9 MLE HD22 H 0.840 0.02 1 122 9 9 MLE HD23 H 0.840 0.02 1 123 9 9 MLE NC N 113.58 0.10 1 124 10 10 MLE C C 168.49 0.10 1 125 10 10 MLE CA C 57.77 0.10 1 126 10 10 MLE CB C 38.27 0.10 1 127 10 10 MLE CG C 24.64 0.10 1 128 10 10 MLE CD1 C 22.79 0.20 2 129 10 10 MLE CD2 C 22.85 0.20 2 130 10 10 MLE NC C 29.08 0.10 1 131 10 10 MLE H H 2.846 0.01 1 132 10 10 MLE HA H 5.065 0.01 1 133 10 10 MLE HB2 H 1.838 0.01 2 134 10 10 MLE HB3 H 1.499 0.02 2 135 10 10 MLE HG H 1.434 0.02 1 136 10 10 MLE HD11 H 0.949 0.02 2 137 10 10 MLE HD12 H 0.949 0.02 2 138 10 10 MLE HD13 H 0.949 0.02 2 139 10 10 MLE HD21 H 0.952 0.02 2 140 10 10 MLE HD22 H 0.952 0.02 2 141 10 10 MLE HD23 H 0.952 0.02 2 142 10 10 MLE NC N 120.81 0.10 1 143 11 11 VAL C C 173.40 0.10 1 144 11 11 VAL CA C 52.48 0.10 1 145 11 11 VAL CB C 32.82 0.10 1 146 11 11 VAL CG1 C 19.07 0.10 1 147 11 11 VAL CG2 C 17.39 0.10 1 148 11 11 VAL HA H 4.892 0.01 1 149 11 11 VAL HB H 1.617 0.02 1 150 11 11 VAL HG1 H 0.827 0.02 1 151 11 11 VAL HG2 H 0.629 0.01 1 152 11 11 VAL H H 7.035 0.01 1 153 11 11 VAL N N 119.86 0.10 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_1 _Saveframe_category coupling_constants _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '1D 1H' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _Mol_system_component_name 'CsE peptide' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 2JHAHA 3 SAR HA2 3 SAR HA3 13.9 . . 0.2 2 3JHNHA 2 ABU H 2 ABU HA 9.7 . . 0.2 3 3JHNHA 5 VAL H 5 VAL HA 8.4 . . 0.2 4 3JHNHA 7 ALA H 7 ALA HA 9.1 . . 0.2 5 3JHNHA 8 DAL H 8 DAL HA 6.2 . . 0.2 6 3JHNHA 8 DAL H 11 VAL HA 9.7 . . 0.2 7 3JHAHB 1 BMT HA 1 BMT HB 4.8 . . 0.2 8 3JHGHD 1 BMT HG2 1 BMT HD11 5.8 . . 0.2 9 3JHBHG 1 BMT HG1 1 BMT HB 7.4 . . 0.2 10 3JHAHB 2 ABU HA 2 ABU HB2 9.2 . . 0.5 11 3JHAHB 2 ABU HA 2 ABU HB3 6.2 . . 0.5 12 3JHAHB 5 VAL HA 5 VAL HB 8.7 . . 0.2 13 3JHAHB 7 ALA HA 7 ALA HB1 7.4 . . 0.2 14 3JHAHB 9 MLE HA 9 MLE HB2 10.5 . . 0.2 15 3JHAHB 9 MLE HA 9 MLE HB3 4.6 . . 0.2 16 3JHAHB 10 MLE HA 10 MLE HB2 7.2 . . 0.2 17 3JHAHB 10 MLE HA 10 MLE HB3 7.2 . . 0.2 18 3JHAHB 11 VAL HA 11 VAL HB 8.5 . . 0.2 19 3JHBHG 11 VAL HB 11 VAL HG21 6.7 . . 0.2 stop_ save_