data_27752 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 13C assignment of cyclosporine B in CDCl3 ; _BMRB_accession_number 27752 _BMRB_flat_file_name bmr27752.str _Entry_type original _Submission_date 2019-01-15 _Accession_date 2019-01-15 _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 Efimov Sergey V. . 2 Slivka Aleksandra V. . 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" 101 "13C chemical shifts" 61 "coupling constants" 33 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-01-17 original BMRB . stop_ _Original_release_date 2019-01-15 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Comparison of four cyclosporin variants A, B, C and D based on NMR spectroscopy ; _Citation_status 'in preparation' _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 Efimov Sergey V. . 2 Slivka Aleksandra . . 3 Klochkov Vladimir . . 4 Zgadzay Yuriy . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CsB _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CsB $CsB stop_ _System_molecular_weight 1188.6 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'cyclic undecapeptide' save_ ######################## # Monomeric polymers # ######################## save_CsB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CsB _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 11 _Mol_residue_sequence ; XAGLVLAXLLV ; loop_ _Residue_seq_code _Residue_label 1 BMT 2 ALA 3 SAR 4 MLE 5 VAL 6 MLE 7 ALA 8 DAL 9 MLE 10 MLE 11 MVA 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_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_ 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_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_MVA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N-METHYLVALINE _BMRB_code MVA _PDB_code MVA _Standard_residue_derivative . _Molecular_mass 131.173 _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 . ? CG1 CG1 C . 0 . ? CG2 CG2 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 . ? HB HB H . 0 . ? HG11 HG11 H . 0 . ? HG12 HG12 H . 0 . ? HG13 HG13 H . 0 . ? HG21 HG21 H . 0 . ? HG22 HG22 H . 0 . ? HG23 HG23 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 CG1 ? ? SING CB CG2 ? ? SING CB HB ? ? SING CG1 HG11 ? ? SING CG1 HG12 ? ? SING CG1 HG13 ? ? SING CG2 HG21 ? ? SING CG2 HG22 ? ? SING CG2 HG23 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CsB 'Tolypocladium inflatum' 29910 Eukaryota Fungi Tolypocladium inflatum 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 $CsB 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'TMS used as NMR standard.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CsB 0.98 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_ ####################### # 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 298.2 . 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 carbon' ppm 0 internal direct . . . 1 TMS H 1 'methyl protons' ppm 0 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' 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 CsB _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 HA H 5.434 0.005 1 2 1 1 BMT HB H 3.796 0.005 1 3 1 1 BMT HG1 H 1.62 0.05 1 4 1 1 BMT HG2 H 1.653 0.005 1 5 1 1 BMT HD22 H 2.413 0.005 2 6 1 1 BMT HD23 H 1.663 0.005 2 7 1 1 BMT HE H 5.35 0.01 1 8 1 1 BMT HZ H 5.35 0.01 1 9 1 1 BMT C C 169.8 0.3 1 10 1 1 BMT CA C 58.8 0.3 1 11 1 1 BMT CB C 74.7 0.3 1 12 1 1 BMT CG2 C 36.0 0.3 1 13 1 1 BMT CD1 C 16.7 0.3 1 14 1 1 BMT CD2 C 35.7 0.3 1 15 1 1 BMT CE C 129.6 0.3 1 16 1 1 BMT CZ C 126.4 0.3 1 17 1 1 BMT CH C 17.9 0.3 1 18 1 1 BMT CN C 33.8 0.3 1 19 1 1 BMT HN1 H 3.484 0.005 1 20 1 1 BMT HN2 H 3.484 0.005 1 21 1 1 BMT HN3 H 3.484 0.005 1 22 1 1 BMT HD11 H 0.711 0.005 1 23 1 1 BMT HD12 H 0.711 0.005 1 24 1 1 BMT HD13 H 0.711 0.005 1 25 1 1 BMT HH1 H 1.624 0.005 1 26 1 1 BMT HH2 H 1.624 0.005 1 27 1 1 BMT HH3 H 1.624 0.005 1 28 2 2 ALA H H 8.026 0.005 1 29 2 2 ALA HA H 5.247 0.005 1 30 2 2 ALA HB H 1.258 0.005 1 31 2 2 ALA C C 174.0 0.3 1 32 2 2 ALA CA C 42.8 0.3 1 33 2 2 ALA CB C 17.7 0.3 1 34 3 3 SAR HA2 H 4.721 0.005 2 35 3 3 SAR HA3 H 3.201 0.005 2 36 3 3 SAR C C 171.1 0.3 1 37 3 3 SAR CA C 50.3 0.3 1 38 3 3 SAR CN C 39.4 0.3 1 39 3 3 SAR HN1 H 3.394 0.005 1 40 3 3 SAR HN2 H 3.394 0.005 1 41 3 3 SAR HN3 H 3.394 0.005 1 42 4 4 MLE HA H 5.33 0.01 1 43 4 4 MLE HB2 H 1.994 0.005 2 44 4 4 MLE HB3 H 1.615 0.005 2 45 4 4 MLE HG H 1.733 0.005 1 46 4 4 MLE C C 170.0 0.3 1 47 4 4 MLE CA C 55.5 0.3 1 48 4 4 MLE CB C 36.0 0.3 1 49 4 4 MLE CG C 24.9 0.3 1 50 4 4 MLE CD1 C 23.3 0.3 1 51 4 4 MLE CD2 C 21.2 0.3 1 52 4 4 MLE CN C 31.3 0.3 1 53 4 4 MLE HN1 H 3.101 0.005 1 54 4 4 MLE HN2 H 3.101 0.005 1 55 4 4 MLE HN3 H 3.101 0.005 1 56 4 4 MLE HD11 H 0.942 0.005 1 57 4 4 MLE HD12 H 0.942 0.005 1 58 4 4 MLE HD13 H 0.942 0.005 1 59 4 4 MLE HD21 H 0.873 0.005 1 60 4 4 MLE HD22 H 0.873 0.005 1 61 4 4 MLE HD23 H 0.873 0.005 1 62 5 5 VAL H H 7.401 0.005 1 63 5 5 VAL HA H 4.684 0.005 1 64 5 5 VAL HB H 2.443 0.005 1 65 5 5 VAL HG1 H 1.075 0.005 1 66 5 5 VAL HG2 H 0.908 0.005 1 67 5 5 VAL C C 173.6 0.3 1 68 5 5 VAL CA C 55.3 0.3 1 69 5 5 VAL CB C 31.2 0.3 1 70 5 5 VAL CG1 C 19.8 0.3 1 71 5 5 VAL CG2 C 18.5 0.3 1 72 6 6 MLE HA H 4.981 0.005 1 73 6 6 MLE HB2 H 2.022 0.005 2 74 6 6 MLE HB3 H 1.415 0.005 2 75 6 6 MLE HG H 1.733 0.005 1 76 6 6 MLE C C 171.6 0.3 1 77 6 6 MLE CA C 55.4 0.3 1 78 6 6 MLE CB C 37.4 0.3 1 79 6 6 MLE CG C 25.4 0.3 1 80 6 6 MLE CD1 C 23.7 0.3 1 81 6 6 MLE CD2 C 22.0 0.3 1 82 6 6 MLE CN C 31.6 0.3 1 83 6 6 MLE HN1 H 3.242 0.005 1 84 6 6 MLE HN2 H 3.242 0.005 1 85 6 6 MLE HN3 H 3.242 0.005 1 86 6 6 MLE HD11 H 0.926 0.005 1 87 6 6 MLE HD12 H 0.926 0.005 1 88 6 6 MLE HD13 H 0.926 0.005 1 89 6 6 MLE HD21 H 0.841 0.005 1 90 6 6 MLE HD22 H 0.841 0.005 1 91 6 6 MLE HD23 H 0.841 0.005 1 92 7 7 ALA H H 7.632 0.005 1 93 7 7 ALA HA H 4.518 0.005 1 94 7 7 ALA HB H 1.357 0.005 1 95 7 7 ALA C C 171.2 0.3 1 96 7 7 ALA CA C 48.7 0.3 1 97 7 7 ALA CB C 16.1 0.3 1 98 8 8 DAL H H 7.145 0.005 1 99 8 8 DAL HA H 4.821 0.005 1 100 8 8 DAL HB1 H 1.256 0.005 1 101 8 8 DAL HB2 H 1.256 0.005 1 102 8 8 DAL HB3 H 1.256 0.005 1 103 8 8 DAL C C 173.4 0.3 1 104 8 8 DAL CA C 45.2 0.3 1 105 8 8 DAL CB C 18.2 0.3 1 106 9 9 MLE HA H 5.691 0.005 1 107 9 9 MLE HB2 H 2.115 0.005 2 108 9 9 MLE HB3 H 1.243 0.005 2 109 9 9 MLE HG H 1.329 0.005 1 110 9 9 MLE C C 170.4 0.3 1 111 9 9 MLE CA C 48.3 0.3 1 112 9 9 MLE CB C 39.0 0.3 1 113 9 9 MLE CG C 24.7 0.3 1 114 9 9 MLE CD1 C 23.7 0.3 1 115 9 9 MLE CD2 C 21.8 0.3 1 116 9 9 MLE CN C 29.6 0.3 1 117 9 9 MLE HN1 H 3.112 0.005 1 118 9 9 MLE HN2 H 3.112 0.005 1 119 9 9 MLE HN3 H 3.112 0.005 1 120 9 9 MLE HD11 H 0.957 0.005 1 121 9 9 MLE HD12 H 0.957 0.005 1 122 9 9 MLE HD13 H 0.957 0.005 1 123 9 9 MLE HD21 H 0.877 0.005 1 124 9 9 MLE HD22 H 0.877 0.005 1 125 9 9 MLE HD23 H 0.877 0.005 1 126 10 10 MLE HA H 5.079 0.005 1 127 10 10 MLE HB2 H 2.102 0.005 2 128 10 10 MLE HB3 H 1.234 0.005 2 129 10 10 MLE HG H 1.484 0.005 1 130 10 10 MLE C C 170.1 0.3 1 131 10 10 MLE CA C 57.6 0.3 1 132 10 10 MLE CB C 40.7 0.3 1 133 10 10 MLE CG C 24.6 0.3 1 134 10 10 MLE CD1 C 23.8 0.3 1 135 10 10 MLE CD2 C 23.3 0.3 1 136 10 10 MLE CN C 29.8 0.3 1 137 10 10 MLE HN1 H 2.695 0.005 1 138 10 10 MLE HN2 H 2.695 0.005 1 139 10 10 MLE HN3 H 2.695 0.005 1 140 10 10 MLE HD11 H 1.02 0.01 1 141 10 10 MLE HD12 H 1.02 0.01 1 142 10 10 MLE HD13 H 1.02 0.01 1 143 10 10 MLE HD21 H 1.008 0.005 1 144 10 10 MLE HD22 H 1.008 0.005 1 145 10 10 MLE HD23 H 1.008 0.005 1 146 11 11 MVA HA H 5.135 0.005 1 147 11 11 MVA HB H 2.150 0.005 1 148 11 11 MVA C C 173.4 0.3 1 149 11 11 MVA CA C 57.8 0.3 1 150 11 11 MVA CB C 28.9 0.3 1 151 11 11 MVA CG1 C 18.8 0.3 1 152 11 11 MVA CG2 C 20.2 0.3 1 153 11 11 MVA CN C 29.8 0.3 1 154 11 11 MVA HN1 H 2.701 0.005 1 155 11 11 MVA HN2 H 2.701 0.005 1 156 11 11 MVA HN3 H 2.701 0.005 1 157 11 11 MVA HG11 H 1.02 0.01 1 158 11 11 MVA HG12 H 1.02 0.01 1 159 11 11 MVA HG13 H 1.02 0.01 1 160 11 11 MVA HG21 H 0.854 0.005 1 161 11 11 MVA HG22 H 0.854 0.005 1 162 11 11 MVA HG23 H 0.854 0.005 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Saveframe_category coupling_constants _Details 'From 1D spectra.' loop_ _Experiment_label '2D 1H-13C HSQC' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _Mol_system_component_name CsB _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 14.0 . . 0.2 2 3JHNHA 2 ALA H 2 ALA HA 9.6 . . 0.2 3 3JHNHA 5 VAL H 5 VAL HA 9.1 . . 0.5 4 3JHNHA 7 ALA H 7 ALA HA 7.4 . . 0.2 5 3JHNHA 8 DAL H 8 DAL HA 7.8 . . 0.2 6 3JHAHB 1 BMT HA 1 BMT HB 6.4 . . 0.2 7 3JHAHB 1 BMT HG2 1 BMT HD11 6.4 . . 0.2 8 3JHAHB 1 BMT HZ 1 BMT HH11 4.2 . . 0.2 9 3JHAHB 2 ALA HA 2 ALA HB1 6.5 . . 0.2 10 3JHAHB 4 MLE HA 4 MLE HB2 4.0 . . 0.5 11 3JHAHB 4 MLE HA 4 MLE HB3 12.3 . . 0.5 12 3JHAHB 4 MLE HG 4 MLE HD11 6.7 . . 0.2 13 3JHAHB 4 MLE HG 4 MLE HD21 6.5 . . 0.2 14 3JHAHB 5 VAL HA 5 VAL HB 9.1 . . 0.2 15 3JHAHB 5 VAL HB 5 VAL HG11 6.6 . . 0.2 16 3JHAHB 5 VAL HB 5 VAL HG21 6.9 . . 0.2 17 3JHAHB 6 MLE HA 6 MLE HB2 6.2 . . 0.2 18 3JHAHB 6 MLE HA 6 MLE HB3 9.6 . . 0.2 19 3JHAHB 6 MLE HG 6 MLE HD11 6.5 . . 0.2 20 3JHAHB 6 MLE HG 6 MLE HD21 6.6 . . 0.2 21 3JHAHB 7 ALA HA 7 ALA HB1 7.3 . . 0.2 22 3JHAHB 8 DAL HA 8 DAL HB1 6.8 . . 0.2 23 3JHAHB 9 MLE HA 9 MLE HB2 10.9 . . 0.2 24 3JHAHB 9 MLE HA 9 MLE HB3 4.4 . . 0.2 25 3JHAHB 9 MLE HG 9 MLE HD11 6.7 . . 0.2 26 3JHAHB 9 MLE HG 9 MLE HD21 6.5 . . 0.2 27 3JHAHB 10 MLE HA 10 MLE HB2 6.3 . . 0.5 28 3JHAHB 10 MLE HA 10 MLE HB3 7.7 . . 0.5 29 3JHAHB 10 MLE HG 10 MLE HD11 6.6 . . 0.5 30 3JHAHB 10 MLE HG 10 MLE HD21 6.8 . . 0.2 31 3JHAHB 11 MVA HA 11 MVA HB 10.9 . . 0.2 32 3JHAHB 11 MVA HB 11 MVA HG11 6.6 . . 0.5 33 3JHAHB 11 MVA HB 11 MVA HG11 6.6 . . 0.2 stop_ save_