data_6246 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural transitions as determinants of the action of the calcium-dependent antibiotic daptomycin ; _BMRB_accession_number 6246 _BMRB_flat_file_name bmr6246.str _Entry_type original _Submission_date 2004-06-23 _Accession_date 2004-06-23 _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 Jung D. . . 2 Rozek A. . . 3 Okon M. . . 4 Hancock R. E.W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 65 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-17 update BMRB 'Updating non-standard residue' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural transitions as determinants of the action of the calcium-dependent antibiotic daptomycin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15271353 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jung D. . . 2 Rozek A. . . 3 Okon M. . . 4 Hancock R. E.W. . stop_ _Journal_abbreviation 'Chem. Biol.' _Journal_volume 11 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 949 _Page_last 957 _Year 2004 _Details . loop_ _Keyword antibiotic calcium-dependent cubicin 'cyclic lipopeptide' daptomycin drug stop_ save_ ################################## # Molecular system description # ################################## save_system_daptomycin _Saveframe_category molecular_system _Mol_system_name daptomycin _Abbreviation_common daptomycin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label daptomycin $daptomycin 'DECANOIC ACID' $DKA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_daptomycin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common daptomycin _Name_variant CUBICIN _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence WNXTGXDXDGXXX loop_ _Residue_seq_code _Residue_label 1 TRP 2 ASN 3 DAS 4 THR 5 GLY 6 ORN 7 ASP 8 DAL 9 ASP 10 GLY 11 DSN 12 MEG 13 KYN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DAS _Saveframe_category polymer_residue _Mol_type 'D-peptide linking' _Name_common 'D-ASPARTIC ACID' _BMRB_code . _PDB_code DAS _Standard_residue_derivative . _Molecular_mass 133.103 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 1 10:23:55 2011 ; 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 . ? CB CB C . 0 . ? CG CG C . 0 . ? OD1 OD1 O . 0 . ? OD2 OD2 O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD2 HD2 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 C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG OD1 ? ? SING CG OD2 ? ? SING OD2 HD2 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_ORN _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common L-ornithine _BMRB_code . _PDB_code ORN _Standard_residue_derivative . _Molecular_mass 132.161 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 1 10:25:07 2011 ; 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 . ? NE NE N . 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 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 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 CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD NE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING NE HE1 ? ? SING NE HE2 ? ? 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 . _PDB_code DAL _Standard_residue_derivative . _Molecular_mass 89.093 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 1 10:26:43 2011 ; 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_DSN _Saveframe_category polymer_residue _Mol_type 'D-peptide linking' _Name_common D-SERINE _BMRB_code . _PDB_code DSN _Standard_residue_derivative . _Molecular_mass 105.093 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 1 10:28:19 2011 ; 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 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? OG OG O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG 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 C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG HG ? ? stop_ save_ save_chem_comp_MEG _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common '(2S,3S)-2-azanyl-3-methyl-pentanedioic acid' _BMRB_code . _PDB_code MEG _Standard_residue_derivative . _Molecular_mass 161.156 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 1 10:34:54 2011 ; 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 . ? C C C . 0 . ? O O O . 0 . ? C1 C1 C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB HB H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? HE2 HE2 H . 0 . ? OXT OXT O . 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 CG ? ? SING CB C1 ? ? SING CB HB ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE1 ? ? SING CD OE2 ? ? DOUB C O ? ? SING C1 H11 ? ? SING C1 H12 ? ? SING C1 H13 ? ? SING HE2 OE2 ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_KYN _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common '(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid' _BMRB_code . _PDB_code KYN _Standard_residue_derivative . _Molecular_mass 208.214 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 1 10:37:42 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? N N N . 0 . ? OXT OXT O . 0 . ? C1 C1 C . 0 . ? N1 N1 N . 0 . ? O2 O2 O . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CZ CZ C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? O O O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HXT HXT H . 0 . ? HN1 HN1 H . 0 . ? HN1A HN1A H . 0 . ? HA HA H . 0 . ? HB HB H . 0 . ? HBA HBA H . 0 . ? HZ HZ H . 0 . ? HD1 HD1 H . 0 . ? HE1 HE1 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 CA C ? ? DOUB O C ? ? SING C OXT ? ? SING N CA ? ? SING N H ? ? SING N H2 ? ? SING OXT HXT ? ? SING CD2 C1 ? ? DOUB O2 C1 ? ? SING C1 CB ? ? SING CG N1 ? ? SING N1 HN1 ? ? SING N1 HN1A ? ? SING CB CA ? ? SING CA HA ? ? SING CB HB ? ? SING CB HBA ? ? DOUB CD1 CG ? ? SING CD2 CG ? ? DOUB CZ CE1 ? ? SING CZ CE2 ? ? SING CZ HZ ? ? SING CE1 CD1 ? ? SING CD1 HD1 ? ? DOUB CE2 CD2 ? ? SING CE1 HE1 ? ? SING CE2 HE2 ? ? stop_ save_ ############# # Ligands # ############# save_DKA _Saveframe_category ligand _Mol_type non-polymer _Name_common "DKA (DECANOIC ACID)" _BMRB_code . _PDB_code DKA _Molecular_mass 172.265 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 1 10:39:31 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? O1 O1 O . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? O2 O2 O . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? H101 H101 H . 0 . ? H102 H102 H . 0 . ? H103 H103 H . 0 . ? HO2 HO2 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 DOUB C1 O1 ? ? SING C1 C2 ? ? SING C1 O2 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 C7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C8 C9 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C9 C10 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING C10 H101 ? ? SING C10 H102 ? ? SING C10 H103 ? ? SING O2 HO2 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $daptomycin 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus 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 $daptomycin 'chemical synthesis' . . . . . 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 $daptomycin 2 mM . KCl 100 mM . EGTA 2 mM . EDTA 0.2 mM . H2O 93 % . D2O 7 % . stop_ save_ ############################ # Computer software used # ############################ save_DGII _Saveframe_category software _Name DGII _Version 'module of INSIGHT II ver 97.2' loop_ _Task refinement 'structure solution' stop_ _Details 'Accylrys Inc.' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1 loop_ _Task processing stop_ _Details 'Delaglio, F., Grzesiek, S., Vuister, G.W., Zhu, G., Pfeifer, J., and Bax, A.' save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Task 'data analysis' stop_ _Details 'Johnson, B., and Blevins, R.A' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.6 . n/a pressure 1 . atm temperature 290.15 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label H2O H 1 protons ppm 4.87 internal direct . . . 1.0 $entry_citation $entry_citation 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name daptomycin _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 TRP H H 8.10 . 1 2 . 1 TRP HA H 4.63 . 1 3 . 1 TRP HB2 H 3.27 . 1 4 . 1 TRP HB3 H 3.17 . 1 5 . 1 TRP HD1 H 7.28 . 3 6 . 1 TRP HE1 H 10.18 . 3 7 . 1 TRP HE3 H 7.63 . 3 8 . 1 TRP HZ2 H 7.45 . 3 9 . 1 TRP HZ3 H 7.07 . 3 10 . 1 TRP HH2 H 7.17 . 3 11 . 2 ASN H H 8.36 . 1 12 . 2 ASN HA H 4.53 . 1 13 . 2 ASN HB2 H 2.54 . 1 14 . 2 ASN HB3 H 2.44 . 1 15 . 2 ASN HD21 H 7.41 . 1 16 . 2 ASN HD22 H 6.77 . 1 17 . 3 DAS H H 8.28 . 1 18 . 3 DAS HA H 4.66 . 1 19 . 3 DAS HB2 H 2.74 . 1 20 . 3 DAS HB3 H 2.61 . 1 21 . 4 THR H H 8.18 . 1 22 . 4 THR HA H 4.69 . 1 23 . 4 THR HB H 5.51 . 1 24 . 4 THR HG2 H 1.17 . 1 25 . 5 GLY H H 8.34 . 1 26 . 5 GLY HA2 H 4.02 . 1 27 . 5 GLY HA3 H 4.02 . 1 28 . 6 ORN H H 8.38 . 1 29 . 6 ORN HA H 4.39 . 1 30 . 6 ORN HB2 H 1.90 . 1 31 . 6 ORN HB3 H 1.79 . 1 32 . 6 ORN HG2 H 1.70 . 2 33 . 6 ORN HG3 H 1.70 . 2 34 . 6 ORN HD H 3.00 . 1 35 . 7 ASP H H 8.39 . 1 36 . 7 ASP HA H 4.49 . 1 37 . 7 ASP HB2 H 2.58 . 1 38 . 7 ASP HB3 H 2.43 . 1 39 . 8 DAL H H 8.28 . 1 40 . 8 DAL HA H 4.34 . 1 41 . 8 DAL HB H 1.36 . 1 42 . 9 ASP H H 8.49 . 1 43 . 9 ASP HA H 4.63 . 1 44 . 9 ASP HB2 H 2.74 . 1 45 . 9 ASP HB3 H 2.67 . 1 46 . 10 GLY H H 8.38 . 1 47 . 10 GLY HA2 H 4.01 . 1 48 . 10 GLY HA3 H 4.01 . 1 49 . 11 DSN H H 8.21 . 1 50 . 11 DSN HA H 4.58 . 1 51 . 11 DSN HB2 H 3.89 . 1 52 . 11 DSN HB3 H 3.89 . 1 53 . 12 MEG H H 8.33 . 1 54 . 12 MEG HA H 4.51 . 1 55 . 12 MEG HB2 H 2.43 . 2 56 . 12 MEG HB3 H 2.43 . 2 57 . 12 MEG HG12 H 2.33 . 1 58 . 12 MEG HG13 H 2.05 . 1 59 . 12 MEG HG22 H 0.93 . 2 60 . 12 MEG HG23 H 0.93 . 2 61 . 13 KYN H H 8.45 . 1 62 . 13 KYN HA H 4.75 . 1 63 . 13 KYN HB2 H 3.45 . 1 64 . 13 KYN HB3 H 3.13 . 1 65 . 13 KYN HE1 H 7.38 . 1 stop_ save_