data_19619 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure and NMR assignments of lantibiotic NAI-107 in DPC micelles ; _BMRB_accession_number 19619 _BMRB_flat_file_name bmr19619.str _Entry_type original _Submission_date 2013-11-18 _Accession_date 2013-11-18 _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 Munch Daniela . . 2 Muller Anna . . 3 Schneider Tanja . . 4 Kohl Bastian . . 5 Wenzel Michaela . . 6 Bandow Julia . . 7 Maffioli Sonia . . 8 Sosio Margherita . . 9 Donadio Stefano . . 10 Wimmer Reinhard . . 11 Sahl Hans-Georg . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 104 "13C chemical shifts" 40 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-30 update BMRB 'update entry citation' 2014-03-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Lantibiotic NAI-107 Binds to Bactoprenol-bound Cell Wall Precursors and Impairs Membrane Functions.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24627484 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Munch Daniela . . 2 Muller Anna . . 3 Schneider Tanja . . 4 Kohl Bastian . . 5 Wenzel Michaela . . 6 Bandow 'Julia Elisabeth' . . 7 Maffioli Sonia . . 8 Sosio Margherita . . 9 Donadio Stefano . . 10 Wimmer Reinhard . . 11 Sahl Hans-Georg . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 289 _Journal_issue 17 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12063 _Page_last 12076 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'lantibiotic NAI-107' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'lantibiotic NAI-107' $entity_1 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 2003.355 _Mol_thiol_state 'all other bound' _Details 'The CYS residues are all involved in lanthionine rings (thioether bridges).' ############################## # Polymer residue sequence # ############################## _Residue_count 24 _Mol_residue_sequence ; VXXXXLCXPGCTXXGGGXNC XFCX ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 DBU 3 DAL 4 5CW 5 DHA 6 LEU 7 CYS 8 DBB 9 PRO 10 GLY 11 CYS 12 THR 13 DAL 14 HYP 15 GLY 16 GLY 17 GLY 18 DAL 19 ASN 20 CYS 21 DAL 22 PHE 23 CYS 24 TEE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DBU _Saveframe_category polymer_residue _Mol_type 'PEPTIDE LINKING' _Name_common '(2Z)-2-AMINOBUT-2-ENOIC ACID' _BMRB_code DBU _PDB_code DBU _Standard_residue_derivative . _Molecular_mass 101.104 _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 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HB HB H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 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 ? ? DOUB CA CB ? ? SING CA C ? ? SING CB CG ? ? SING CB HB ? ? SING CG HG1 ? ? SING CG HG2 ? ? SING CG HG3 ? ? 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_ save_chem_comp_DHA _Saveframe_category polymer_residue _Mol_type 'PEPTIDE LINKING' _Name_common '2-AMINO-ACRYLIC ACID' _BMRB_code DHA _PDB_code DHA _Standard_residue_derivative . _Molecular_mass 87.077 _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 . ? HB1 HB1 H . 0 . ? HB2 HB2 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 ? ? DOUB CA CB ? ? SING CA C ? ? SING CB HB1 ? ? SING CB HB2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DBB _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common 'D-ALPHA-AMINOBUTYRIC ACID' _BMRB_code DBB _PDB_code DBB _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 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 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 CA C ? ? SING CA CB ? ? DOUB C O ? ? SING CB CG ? ? SING C OXT ? ? SING N H ? ? SING N H1 ? ? SING CA HA ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG HG1 ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_HYP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 4-HYDROXYPROLINE _BMRB_code HYP _PDB_code HYP _Standard_residue_derivative . _Molecular_mass 131.130 _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 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OD1 OD1 O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? HD22 HD22 H . 0 . ? HD23 HD23 H . 0 . ? HD1 HD1 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 CD ? ? SING N H ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG OD1 ? ? SING CG HG ? ? SING CD HD22 ? ? SING CD HD23 ? ? SING OD1 HD1 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_TEE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 2-AMINO-ETHENETHIOL _BMRB_code TEE _PDB_code TEE _Standard_residue_derivative . _Molecular_mass 75.133 _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 . ? CB CB C . 0 . ? CA CA C . 0 . ? SG SG S . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? HB2 HB2 H . 0 . ? HA HA H . 0 . ? HS HS 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 HN1 ? ? SING N HN2 ? ? DOUB CB CA ? ? SING CB SG ? ? SING CB HB2 ? ? SING CA HA ? ? SING SG HS ? ? stop_ save_ save_chem_comp_5CW _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 5-chloro-L-tryptophan _BMRB_code 5CW _PDB_code 5CW _Standard_residue_derivative . _Molecular_mass 238.670 _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 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE2 CE2 C . 0 . ? CE3 CE3 C . 0 . ? NE1 NE1 N . 0 . ? CZ2 CZ2 C . 0 . ? CZ3 CZ3 C . 0 . ? CH2 CH2 C . 0 . ? CL1 CL1 CL . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HE3 HE3 H . 0 . ? HE1 HE1 H . 0 . ? HZ2 HZ2 H . 0 . ? HH2 HH2 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 DOUB CH2 CZ2 ? ? SING CH2 CZ3 ? ? SING CL1 CZ3 ? ? SING CZ2 CE2 ? ? DOUB CZ3 CE3 ? ? SING CE2 NE1 ? ? DOUB CE2 CD2 ? ? SING CE3 CD2 ? ? SING NE1 CD1 ? ? SING CD2 CG ? ? DOUB CD1 CG ? ? SING CG CB ? ? SING CB CA ? ? SING N CA ? ? SING CA C ? ? DOUB C O ? ? SING N H ? ? SING N H2 ? ? SING CA HA ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CD1 HD1 ? ? SING CE3 HE3 ? ? SING NE1 HE1 ? ? SING CZ2 HZ2 ? ? SING CH2 HH2 ? ? 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 $entity_1 'Microbispora sp. 107891' 415003 Bacteria . Microbispora 'Microbispora sp. 107891' 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 $entity_1 'purified from the natural source' . Microbispora Microbispora . N/A 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 3.5 mM 'natural abundance' dodecylphosphocholine-d38 150 mM [U-2H] 'potassium phosphate' 10 mM 'natural abundance' TSP-d4 0.02 mM 2,2,3,3-D stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_YASARA _Saveframe_category software _Name YASARA _Version . loop_ _Vendor _Address _Electronic_address 'Yasara Biosciences' . www.yasara.org stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_AVIII-600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVIII _Field_strength 600 _Details . save_ save_AV-900 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_DRX-600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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 pH 6.2 . pH pressure 1 . atm temperature 310.1 . 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 TSP C 13 'methyl protons' ppm 0.00 internal direct . . . 0.251449530 TSP 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-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' 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 'lantibiotic NAI-107' _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 VAL HA H 3.822 0.01 1 2 1 1 VAL HB H 2.344 0.01 1 3 1 1 VAL HG1 H 1.099 0.01 2 4 1 1 VAL HG2 H 1.149 0.01 2 5 1 1 VAL CA C 61.908 0.1 1 6 1 1 VAL CG1 C 20.796 0.1 2 7 1 1 VAL CG2 C 20.543 0.1 2 8 2 2 DBU CB C 136.577 0.1 . 9 2 2 DBU CG C 15.489 0.1 . 10 2 2 DBU HB H 6.407 0.01 . 11 2 2 DBU HG H 1.685 0.01 . 12 3 3 DAL H H 7.717 0.01 . 13 3 3 DAL HA H 4.592 0.01 . 14 3 3 DAL HB2 H 3.205 0.01 . 15 3 3 DAL HB3 H 2.956 0.01 . 16 4 4 5CW CA C 59.714 0.1 . 17 4 4 5CW CB C 29.585 0.1 . 18 4 4 5CW CE3 C 119.679 0.1 . 19 4 4 5CW CH2 C 123.683 0.1 . 20 4 4 5CW CZ2 C 115.311 0.1 . 21 4 4 5CW H H 8.887 0.01 . 22 4 4 5CW HA H 4.511 0.01 . 23 4 4 5CW HB H 3.207 0.01 . 24 4 4 5CW HD1 H 7.218 0.01 . 25 4 4 5CW HE1 H 10.737 0.01 . 26 4 4 5CW HE3 H 7.254 0.01 . 27 4 4 5CW HH2 H 6.997 0.01 . 28 4 4 5CW HZ2 H 7.435 0.01 . 29 5 5 DHA CB C 156.855 0.1 . 30 5 5 DHA H H 8.555 0.01 . 31 5 5 DHA HB1 H 5.651 0.01 . 32 5 5 DHA HB2 H 6.410 0.01 . 33 6 6 LEU H H 9.097 0.01 1 34 6 6 LEU HA H 4.035 0.01 1 35 6 6 LEU HB2 H 1.822 0.01 2 36 6 6 LEU HB3 H 1.709 0.01 2 37 6 6 LEU HG H 1.622 0.01 1 38 6 6 LEU HD1 H 0.987 0.01 2 39 6 6 LEU HD2 H 1.025 0.01 2 40 6 6 LEU CB C 41.552 0.1 1 41 6 6 LEU CD1 C 24.100 0.1 2 42 6 6 LEU CD2 C 24.654 0.1 2 43 7 7 CYS H H 7.915 0.01 1 44 7 7 CYS HA H 4.397 0.01 1 45 7 7 CYS HB2 H 3.121 0.01 2 46 7 7 CYS HB3 H 3.023 0.01 2 47 7 7 CYS CB C 38.745 0.1 1 48 8 8 DBB CG C 36.724 0.1 . 49 8 8 DBB H H 8.348 0.01 . 50 8 8 DBB HA H 4.395 0.01 . 51 8 8 DBB HB2 H 3.015 0.01 . 52 8 8 DBB HG2 H 3.176 0.01 . 53 8 8 DBB HG3 H 3.284 0.01 . 54 9 9 PRO HA H 4.274 0.01 1 55 9 9 PRO HB2 H 2.368 0.01 1 56 9 9 PRO HB3 H 2.368 0.01 1 57 9 9 PRO HG2 H 1.980 0.01 2 58 9 9 PRO HG3 H 1.846 0.01 2 59 9 9 PRO HD2 H 3.496 0.01 2 60 9 9 PRO HD3 H 2.892 0.01 2 61 9 9 PRO CA C 66.580 0.1 1 62 9 9 PRO CG C 28.220 0.1 1 63 9 9 PRO CD C 50.367 0.1 1 64 10 10 GLY H H 8.362 0.01 1 65 10 10 GLY HA2 H 3.568 0.01 2 66 10 10 GLY HA3 H 4.341 0.01 2 67 11 11 CYS H H 7.637 0.01 1 68 11 11 CYS HA H 4.021 0.01 1 69 11 11 CYS HB2 H 2.741 0.01 2 70 11 11 CYS HB3 H 3.522 0.01 2 71 11 11 CYS CB C 38.733 0.1 1 72 12 12 THR H H 8.264 0.01 1 73 12 12 THR HA H 4.242 0.01 1 74 12 12 THR HB H 4.406 0.01 1 75 12 12 THR HG2 H 1.280 0.01 1 76 12 12 THR CA C 61.625 0.1 1 77 12 12 THR CB C 70.471 0.1 1 78 12 12 THR CG2 C 21.630 0.1 1 79 13 13 DAL CA C 56.174 0.1 . 80 13 13 DAL H H 9.036 0.01 . 81 13 13 DAL HA H 4.565 0.01 . 82 13 13 DAL HB2 H 3.226 0.01 . 83 14 14 HYP C2 C 63.289 0.1 . 84 14 14 HYP C4 C 39.151 0.1 . 85 14 14 HYP HB H 1.278 0.01 . 86 14 14 HYP HD H 3.660 0.01 . 87 14 14 HYP HG H 3.879 0.01 . 88 14 14 HYP HG2 H 2.403 0.01 . 89 14 14 HYP HG3 H 1.970 0.01 . 90 14 14 HYP HN H 4.549 0.01 . 91 15 15 GLY H H 7.733 0.01 1 92 15 15 GLY HA2 H 3.727 0.01 2 93 15 15 GLY HA3 H 4.125 0.01 2 94 15 15 GLY CA C 44.942 0.1 1 95 16 16 GLY H H 8.309 0.01 1 96 16 16 GLY HA2 H 3.572 0.01 2 97 16 16 GLY HA3 H 4.330 0.01 2 98 16 16 GLY CA C 44.938 0.1 1 99 17 17 GLY H H 8.016 0.01 1 100 17 17 GLY HA2 H 3.872 0.01 2 101 17 17 GLY HA3 H 4.138 0.01 2 102 17 17 GLY CA C 44.935 0.1 1 103 18 18 DAL H H 8.883 0.01 . 104 18 18 DAL HA H 4.631 0.01 . 105 18 18 DAL HB H 3.219 0.01 . 106 19 19 ASN HA H 4.631 0.01 1 107 19 19 ASN HB2 H 2.890 0.01 2 108 19 19 ASN HB3 H 2.973 0.01 2 109 19 19 ASN HD21 H 6.782 0.01 2 110 19 19 ASN HD22 H 7.479 0.01 2 111 19 19 ASN CB C 36.807 0.1 1 112 20 20 CYS H H 8.765 0.01 1 113 20 20 CYS HA H 4.279 0.01 1 114 20 20 CYS HB2 H 3.776 0.01 2 115 20 20 CYS HB3 H 3.061 0.01 2 116 20 20 CYS CA C 57.590 0.1 1 117 21 21 DAL H H 7.992 0.01 . 118 21 21 DAL HA H 5.006 0.01 . 119 21 21 DAL HB2 H 3.101 0.01 . 120 21 21 DAL HB3 H 3.002 0.01 . 121 22 22 PHE H H 8.570 0.01 1 122 22 22 PHE HA H 4.161 0.01 1 123 22 22 PHE HB2 H 3.034 0.01 2 124 22 22 PHE HB3 H 3.331 0.01 2 125 22 22 PHE HD1 H 7.278 0.01 1 126 22 22 PHE HD2 H 7.278 0.01 1 127 22 22 PHE HE1 H 7.350 0.01 1 128 22 22 PHE HE2 H 7.350 0.01 1 129 22 22 PHE CA C 62.191 0.1 1 130 22 22 PHE CB C 39.619 0.1 1 131 22 22 PHE CD1 C 131.537 0.1 1 132 22 22 PHE CD2 C 131.537 0.1 1 133 22 22 PHE CE2 C 131.179 0.1 1 134 22 22 PHE CE1 C 131.179 0.1 1 135 23 23 CYS H H 9.312 0.01 1 136 23 23 CYS HA H 4.030 0.01 1 137 23 23 CYS HB2 H 2.587 0.01 2 138 23 23 CYS HB3 H 3.430 0.01 2 139 23 23 CYS CB C 33.962 0.1 1 140 24 24 TEE CA C 132.158 0.1 . 141 24 24 TEE CB C 157.063 0.1 . 142 24 24 TEE HA H 6.964 0.01 . 143 24 24 TEE HB2 H 5.725 0.01 . 144 24 24 TEE HN1 H 8.570 0.01 . stop_ save_