data_28066 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C assignment for cyclosporin D in complex with DPC micelles ; _BMRB_accession_number 28066 _BMRB_flat_file_name bmr28066.str _Entry_type original _Submission_date 2020-02-04 _Accession_date 2020-02-04 _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 Kobchikova Polina P. . 3 Klochkov Vladimir V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 102 "13C chemical shifts" 43 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-04 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27779 '1H and 13C assignment of cyclosporin D in chloroform' stop_ _Original_release_date 2020-02-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Comparison of the spatial structures of cyclosporin D in different media (chloroform and micellar solution) using 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 Kobchikova Polina P. . 2 Efimov Sergey V. . 3 Klochkov Vladimir V. . stop_ _Journal_abbreviation 'J. Biomol. Struct. Dyn.' _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 'Cyclosporin D' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CsD $CsD 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_CsD _Saveframe_category monomeric_polymer _Mol_type polymer _Name_common CsD _Molecular_mass 1216.7 _Mol_thiol_state 'not present' loop_ _Biological_function antifungal stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 11 _Mol_residue_sequence ; XVGLVLAXLLV ; loop_ _Residue_seq_code _Residue_label 1 BMT 2 VAL 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_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_ 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_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 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CsD '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 $CsD 'obtained from a vendor' . Tolypocladium inflatum . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CsD 2 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type micelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CsD 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'Bruker Avance III HD 700' 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-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 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_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 na C 13 'methyl carbon' ppm 0 na 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_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CsD _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 5.243 0.01 1 2 1 1 BMT HB H 3.906 0.01 1 3 1 1 BMT HG1 H 1.533 0.01 1 4 1 1 BMT HD11 H 0.752 0.01 1 5 1 1 BMT HD12 H 0.752 0.01 1 6 1 1 BMT HD13 H 0.752 0.01 1 7 1 1 BMT HD22 H 2.226 0.01 2 8 1 1 BMT HD23 H 1.904 0.01 2 9 1 1 BMT HE H 5.276 0.01 1 10 1 1 BMT HZ H 5.243 0.01 1 11 1 1 BMT HH1 H 1.493 0.01 1 12 1 1 BMT HH2 H 1.493 0.01 1 13 1 1 BMT HH3 H 1.493 0.01 1 14 1 1 BMT HN1 H 3.419 0.01 1 15 1 1 BMT HN2 H 3.419 0.01 1 16 1 1 BMT HN3 H 3.419 0.01 1 17 1 1 BMT C C 171.1 0.3 1 18 1 1 BMT CA C 59.09 0.10 1 19 1 1 BMT CB C 73.91 0.10 1 20 1 1 BMT CG1 C 36.0 0.3 1 21 1 1 BMT CD1 C 15.59 0.10 1 22 1 1 BMT CD2 C 35.46 0.10 1 23 1 1 BMT CE C 129.60 0.10 1 24 1 1 BMT CZ C 125.65 0.10 1 25 1 1 BMT CH C 17.63 0.10 1 26 1 1 BMT CN C 34.24 0.10 1 27 2 2 VAL H H 7.536 0.01 1 28 2 2 VAL HA H 4.603 0.01 1 29 2 2 VAL HB H 1.95 0.02 1 30 2 2 VAL HG1 H 0.825 0.01 1 31 2 2 VAL HG2 H 0.80 0.02 1 32 2 2 VAL C C 173.6 0.3 1 33 2 2 VAL CA C 54.89 0.10 1 34 2 2 VAL CB C 30.6 0.3 1 35 3 3 SAR HA2 H 4.798 0.01 2 36 3 3 SAR HA3 H 3.501 0.01 2 37 3 3 SAR HN1 H 3.250 0.01 1 38 3 3 SAR HN2 H 3.250 0.01 1 39 3 3 SAR HN3 H 3.250 0.01 1 40 3 3 SAR C C 171.9 0.3 1 41 3 3 SAR CA C 50.56 0.10 1 42 3 3 SAR CN C 38.55 0.10 1 43 4 4 MLE HA H 5.204 0.01 1 44 4 4 MLE HB2 H 1.719 0.01 2 45 4 4 MLE HB3 H 1.595 0.01 2 46 4 4 MLE HG H 1.436 0.01 1 47 4 4 MLE HD11 H 1.013 0.01 1 48 4 4 MLE HD12 H 1.013 0.01 1 49 4 4 MLE HD13 H 1.013 0.01 1 50 4 4 MLE HD21 H 0.947 0.01 1 51 4 4 MLE HD22 H 0.947 0.01 1 52 4 4 MLE HD23 H 0.947 0.01 1 53 4 4 MLE HN1 H 2.992 0.01 1 54 4 4 MLE HN2 H 2.992 0.01 1 55 4 4 MLE HN3 H 2.992 0.01 1 56 4 4 MLE CA C 54.81 0.10 1 57 4 4 MLE CB C 35.34 0.10 1 58 4 4 MLE CN C 30.48 0.10 1 59 5 5 VAL H H 7.166 0.01 1 60 5 5 VAL HA H 4.603 0.01 1 61 5 5 VAL HB H 2.160 0.01 1 62 5 5 VAL HG1 H 0.962 0.01 1 63 5 5 VAL HG2 H 0.808 0.01 1 64 5 5 VAL C C 174.3 0.3 1 65 5 5 VAL CA C 54.89 0.10 1 66 5 5 VAL CB C 31.47 0.10 1 67 6 6 MLE HA H 4.929 0.01 1 68 6 6 MLE HB2 H 1.997 0.01 2 69 6 6 MLE HB3 H 1.263 0.01 2 70 6 6 MLE HG H 1.548 0.01 1 71 6 6 MLE HD11 H 0.842 0.01 1 72 6 6 MLE HD12 H 0.842 0.01 1 73 6 6 MLE HD13 H 0.842 0.01 1 74 6 6 MLE HD21 H 0.842 0.01 1 75 6 6 MLE HD22 H 0.842 0.01 1 76 6 6 MLE HD23 H 0.842 0.01 1 77 6 6 MLE HN1 H 3.079 0.01 1 78 6 6 MLE HN2 H 3.079 0.01 1 79 6 6 MLE HN3 H 3.079 0.01 1 80 6 6 MLE CA C 54.87 0.10 1 81 6 6 MLE CB C 36.7 0.2 1 82 6 6 MLE CN C 30.96 0.10 1 83 7 7 ALA H H 7.503 0.01 1 84 7 7 ALA HA H 4.227 0.01 1 85 7 7 ALA HB H 1.345 0.01 1 86 7 7 ALA C C 172.8 0.3 1 87 7 7 ALA CA C 49.74 0.10 1 88 7 7 ALA CB C 16.45 0.10 1 89 8 8 DAL H H 7.371 0.01 1 90 8 8 DAL HA H 4.732 0.01 1 91 8 8 DAL HB1 H 1.181 0.01 1 92 8 8 DAL HB2 H 1.181 0.01 1 93 8 8 DAL HB3 H 1.181 0.01 1 94 8 8 DAL C C 173.1 0.3 1 95 8 8 DAL CA C 46.08 0.10 1 96 8 8 DAL CB C 17.60 0.10 1 97 9 9 MLE HA H 5.592 0.01 1 98 9 9 MLE HB2 H 2.105 0.01 2 99 9 9 MLE HB3 H 1.074 0.01 2 100 9 9 MLE HG H 1.351 0.01 1 101 9 9 MLE HD11 H 0.923 0.01 1 102 9 9 MLE HD12 H 0.923 0.01 1 103 9 9 MLE HD13 H 0.923 0.01 1 104 9 9 MLE HD21 H 0.85 0.02 1 105 9 9 MLE HD22 H 0.85 0.02 1 106 9 9 MLE HD23 H 0.85 0.02 1 107 9 9 MLE HN1 H 3.022 0.01 1 108 9 9 MLE HN2 H 3.022 0.01 1 109 9 9 MLE HN3 H 3.022 0.01 1 110 9 9 MLE C C 171.0 0.3 5 111 9 9 MLE CA C 48.78 0.10 1 112 9 9 MLE CB C 38.68 0.10 1 113 9 9 MLE CN C 29.33 0.10 1 114 10 10 MLE HA H 5.095 0.01 1 115 10 10 MLE HB2 H 2.245 0.01 2 116 10 10 MLE HB3 H 0.956 0.01 2 117 10 10 MLE HG H 1.493 0.01 1 118 10 10 MLE HD11 H 1.023 0.01 1 119 10 10 MLE HD12 H 1.023 0.01 1 120 10 10 MLE HD13 H 1.023 0.01 1 121 10 10 MLE HD21 H 0.956 0.01 1 122 10 10 MLE HD22 H 0.956 0.01 1 123 10 10 MLE HD23 H 0.956 0.01 1 124 10 10 MLE HN1 H 2.653 0.01 1 125 10 10 MLE HN2 H 2.653 0.01 1 126 10 10 MLE HN3 H 2.653 0.01 1 127 10 10 MLE C C 169.2 0.3 5 128 10 10 MLE CA C 57.52 0.10 1 129 10 10 MLE CB C 41.39 0.10 1 130 10 10 MLE CN C 29.99 0.10 1 131 11 11 MVA HA H 5.204 0.01 1 132 11 11 MVA HB H 2.125 0.01 1 133 11 11 MVA HG11 H 0.879 0.01 1 134 11 11 MVA HG12 H 0.879 0.01 1 135 11 11 MVA HG13 H 0.879 0.01 1 136 11 11 MVA HG21 H 0.81 0.02 1 137 11 11 MVA HG22 H 0.81 0.02 1 138 11 11 MVA HG23 H 0.81 0.02 1 139 11 11 MVA HN1 H 2.656 0.01 1 140 11 11 MVA HN2 H 2.656 0.01 1 141 11 11 MVA HN3 H 2.656 0.01 1 142 11 11 MVA C C 173.6 0.3 1 143 11 11 MVA CA C 57.92 0.10 1 144 11 11 MVA CB C 27.78 0.10 1 145 11 11 MVA CN C 29.07 0.10 1 stop_ save_