data_25269 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of ASM1 ; _BMRB_accession_number 25269 _BMRB_flat_file_name bmr25269.str _Entry_type original _Submission_date 2014-10-06 _Accession_date 2014-10-06 _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 Goroncy Alexander K. . 2 Loo Trevor S. . 3 Koolaard Adrian . . 4 Patchett Mark L. . 5 Norris Gillian E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 252 "13C chemical shifts" 152 "15N chemical shifts" 45 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-24 update author 'update entry citation' 2020-03-06 update author 'update assignment' 2019-11-01 update author 'update author and assignment' 2018-03-01 original author 'original release' stop_ _Original_release_date 2014-10-08 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Characterization of the S-glycosylated Bacteriocin ASM1 from Lactobacillus plantarum ; _Citation_status published _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 Goroncy Alexander K. . 2 Loo Trevor S. . 3 Koolaard Adrian . . 4 Patchett Mark L. . 5 Norris Gillian E. . stop_ _Journal_abbreviation Magnetochemistry _Journal_volume 6 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16 _Page_last 16 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ASM1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'SUGAR (N-ACETYL-D-GLUCOSAMINE)_1' $entity_NAG 'SUGAR (N-ACETYL-D-GLUCOSAMINE)_2' $entity_NAG 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 4651.216 _Mol_thiol_state 'all disulfide and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 43 _Mol_residue_sequence ; KPAWCWYTLAMCGAGYDSGT CDYMYSHCFGVKHSSGGGGS YHC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LYS 2 2 PRO 3 3 ALA 4 4 TRP 5 5 CYS 6 6 TRP 7 7 TYR 8 8 THR 9 9 LEU 10 10 ALA 11 11 MET 12 12 CYS 13 13 GLY 14 14 ALA 15 15 GLY 16 16 TYR 17 17 ASP 18 18 SER 19 19 GLY 20 20 THR 21 21 CYS 22 22 ASP 23 23 TYR 24 24 MET 25 25 TYR 26 26 SER 27 27 HIS 28 28 CYS 29 29 PHE 30 30 GLY 31 31 VAL 32 32 LYS 33 33 HIS 34 34 SER 35 35 SER 36 36 GLY 37 37 GLY 38 38 GLY 39 39 GLY 40 40 SER 41 41 TYR 42 42 HIS 43 43 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_NAG _Saveframe_category ligand _Mol_type "non-polymer (D-SACCHARIDE)" _Name_common N-ACETYL-D-GLUCOSAMINE _BMRB_code NAG _PDB_code NAG _Molecular_mass 221.208 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 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 . ? N2 N2 N . 0 . ? O1 O1 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? O7 O7 O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H83 H83 H . 0 . ? HN2 HN2 H . 0 . ? HO1 HO1 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 H . 0 . ? HO6 HO6 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 C1 C2 ? ? SING C1 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 N2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 N2 ? ? DOUB C7 O7 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C8 H83 ? ? SING N2 HN2 ? ? SING O1 HO1 ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? SING O6 HO6 ? ? 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 _Strain _Gene_mnemonic _Details $entity_1 firmicutes 1590 Bacteria . Lactobacillus plantarum A-1 'bact A1' gi|256542163 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' . Lactobacillus plantarum A-1 . $entity_NAG 'purified from the natural source' . Lactobacillus plantarum A-1 . 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 1 mM 'natural abundance' d3-acetonitrile 38 % 'natural abundance' water 56.8 % 'natural abundance' 'd-acetic acid' 0.2 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2011.118.08.55 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_kujira _Saveframe_category software _Name kujira _Version 0.9843 loop_ _Vendor _Address _Electronic_address 'Naohiro Kobayashi' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task processing 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 refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'Equipped with cryoprobe (CPTCI 1H-13C/15N/D Z-GRD)' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HMBC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMBC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N-HSQC-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N-HSQC-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C-HSQC-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C-HSQC-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C-H2BC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C-H2BC' _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_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '1 mM ASM1, 38% d3-acetonitrile, 56.8% water, 0.2% d-acetic acid, 5% D2O' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pressure 1 . atm temperature 310 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HMBC' '2D 1H-1H TOCSY' '2D 1H-15N-HSQC-TOCSY' '2D 1H-13C-HSQC-TOCSY' '2D 1H-13C-H2BC' '2D 1H-1H NOESY' 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 entity_1 _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 LYS HA H 4.117 0.03 1 2 1 1 LYS HB2 H 1.692 0.03 2 3 1 1 LYS HB3 H 1.692 0.03 2 4 1 1 LYS HG2 H 1.346 0.03 2 5 1 1 LYS HG3 H 1.346 0.03 2 6 1 1 LYS HD2 H 1.445 0.03 2 7 1 1 LYS HD3 H 1.409 0.03 2 8 1 1 LYS HE2 H 3.109 0.03 2 9 1 1 LYS HE3 H 3.109 0.03 2 10 1 1 LYS CA C 51.525 0.03 1 11 1 1 LYS CB C 29.138 0.03 1 12 1 1 LYS CG C 20.889 0.03 1 13 1 1 LYS CD C 25.949 0.03 1 14 1 1 LYS CE C 40.674 0.03 1 15 2 2 PRO HA H 4.135 0.03 1 16 2 2 PRO HB2 H 1.245 0.03 2 17 2 2 PRO HB3 H 1.945 0.03 2 18 2 2 PRO HG2 H 1.695 0.03 2 19 2 2 PRO HG3 H 1.788 0.03 2 20 2 2 PRO HD2 H 3.589 0.03 2 21 2 2 PRO HD3 H 3.322 0.03 2 22 2 2 PRO CA C 60.105 0.03 1 23 2 2 PRO CB C 29.053 0.03 1 24 2 2 PRO CG C 24.668 0.03 1 25 2 2 PRO CD C 47.654 0.03 1 26 3 3 ALA H H 8.259 0.03 1 27 3 3 ALA HA H 4.172 0.03 1 28 3 3 ALA HB H 1.392 0.03 1 29 3 3 ALA CA C 50.590 0.03 1 30 3 3 ALA CB C 15.910 0.03 1 31 3 3 ALA N N 124.626 0.03 1 32 4 4 TRP H H 7.581 0.03 1 33 4 4 TRP HA H 4.269 0.03 1 34 4 4 TRP HB2 H 3.185 0.03 2 35 4 4 TRP HB3 H 3.288 0.03 2 36 4 4 TRP HD1 H 7.231 0.03 1 37 4 4 TRP HE1 H 10.026 0.03 1 38 4 4 TRP HE3 H 7.390 0.03 1 39 4 4 TRP HZ2 H 7.333 0.03 1 40 4 4 TRP HZ3 H 6.941 0.03 1 41 4 4 TRP HH2 H 7.000 0.03 1 42 4 4 TRP CA C 59.094 0.03 1 43 4 4 TRP CB C 26.242 0.03 1 44 4 4 TRP CD1 C 124.587 0.03 1 45 4 4 TRP CE3 C 117.913 0.03 1 46 4 4 TRP CZ2 C 111.721 0.03 1 47 4 4 TRP CZ3 C 119.032 0.03 1 48 4 4 TRP CH2 C 121.495 0.03 1 49 4 4 TRP N N 117.335 0.03 1 50 4 4 TRP NE1 N 129.658 0.03 1 51 5 5 CYS H H 7.880 0.03 1 52 5 5 CYS HA H 4.204 0.03 1 53 5 5 CYS HB2 H 2.636 0.03 2 54 5 5 CYS HB3 H 2.397 0.03 2 55 5 5 CYS CA C 55.113 0.03 1 56 5 5 CYS CB C 36.372 0.03 1 57 5 5 CYS N N 117.878 0.03 1 58 6 6 TRP H H 7.514 0.03 1 59 6 6 TRP HA H 4.379 0.03 1 60 6 6 TRP HB2 H 3.143 0.03 2 61 6 6 TRP HB3 H 3.228 0.03 2 62 6 6 TRP HD1 H 7.043 0.03 1 63 6 6 TRP HE1 H 9.861 0.03 1 64 6 6 TRP HE3 H 7.402 0.03 1 65 6 6 TRP HZ2 H 7.370 0.03 1 66 6 6 TRP HZ3 H 6.962 0.03 1 67 6 6 TRP HH2 H 7.117 0.03 1 68 6 6 TRP CA C 57.046 0.03 1 69 6 6 TRP CB C 26.548 0.03 1 70 6 6 TRP CD1 C 124.136 0.03 1 71 6 6 TRP CE3 C 117.841 0.03 1 72 6 6 TRP CZ2 C 111.630 0.03 1 73 6 6 TRP CZ3 C 119.102 0.03 1 74 6 6 TRP CH2 C 121.578 0.03 1 75 6 6 TRP N N 120.116 0.03 1 76 6 6 TRP NE1 N 128.315 0.03 1 77 7 7 TYR H H 7.758 0.03 1 78 7 7 TYR HA H 4.206 0.03 1 79 7 7 TYR HB2 H 2.915 0.03 2 80 7 7 TYR HB3 H 3.033 0.03 2 81 7 7 TYR HD1 H 7.023 0.03 3 82 7 7 TYR HD2 H 7.023 0.03 3 83 7 7 TYR HE1 H 6.751 0.03 3 84 7 7 TYR HE2 H 6.751 0.03 3 85 7 7 TYR CA C 57.356 0.03 1 86 7 7 TYR CB C 35.592 0.03 1 87 7 7 TYR CD1 C 130.274 0.03 3 88 7 7 TYR CD2 C 130.274 0.03 3 89 7 7 TYR CE1 C 115.325 0.03 3 90 7 7 TYR CE2 C 115.325 0.03 3 91 7 7 TYR N N 117.617 0.03 1 92 8 8 THR H H 7.843 0.03 1 93 8 8 THR HA H 3.807 0.03 1 94 8 8 THR HB H 4.080 0.03 1 95 8 8 THR HG2 H 1.144 0.03 1 96 8 8 THR CA C 63.506 0.03 1 97 8 8 THR CB C 65.965 0.03 1 98 8 8 THR CG2 C 19.514 0.03 1 99 8 8 THR N N 114.013 0.03 1 100 9 9 LEU H H 7.750 0.03 1 101 9 9 LEU HA H 3.940 0.03 1 102 9 9 LEU HB2 H 1.716 0.03 2 103 9 9 LEU HB3 H 1.658 0.03 2 104 9 9 LEU HG H 1.602 0.03 1 105 9 9 LEU HD1 H 0.765 0.03 2 106 9 9 LEU HD2 H 0.792 0.03 2 107 9 9 LEU CA C 55.391 0.03 1 108 9 9 LEU CB C 38.675 0.03 1 109 9 9 LEU CG C 24.333 0.03 1 110 9 9 LEU CD1 C 21.832 0.03 2 111 9 9 LEU CD2 C 21.509 0.03 2 112 9 9 LEU N N 121.631 0.03 1 113 10 10 ALA H H 7.592 0.03 1 114 10 10 ALA HA H 4.005 0.03 1 115 10 10 ALA HB H 1.290 0.03 1 116 10 10 ALA CA C 51.634 0.03 1 117 10 10 ALA CB C 15.558 0.03 1 118 10 10 ALA N N 120.229 0.03 1 119 11 11 MET H H 7.788 0.03 1 120 11 11 MET HA H 3.800 0.03 1 121 11 11 MET HB2 H 1.960 0.03 2 122 11 11 MET HB3 H 1.918 0.03 2 123 11 11 MET HG2 H 2.417 0.03 2 124 11 11 MET HG3 H 2.337 0.03 2 125 11 11 MET HE H 1.290 0.03 1 126 11 11 MET CA C 55.416 0.03 1 127 11 11 MET CB C 30.203 0.03 1 128 11 11 MET CG C 29.531 0.03 1 129 11 11 MET CE C 16.446 0.03 1 130 11 11 MET N N 114.827 0.03 1 131 12 12 CYS H H 8.155 0.03 1 132 12 12 CYS HA H 4.561 0.03 1 133 12 12 CYS HB2 H 3.072 0.03 2 134 12 12 CYS HB3 H 3.146 0.03 2 135 12 12 CYS CA C 55.551 0.03 1 136 12 12 CYS CB C 39.733 0.03 1 137 12 12 CYS N N 117.096 0.03 1 138 13 13 GLY H H 8.112 0.03 1 139 13 13 GLY HA2 H 3.890 0.03 2 140 13 13 GLY HA3 H 3.874 0.03 2 141 13 13 GLY CA C 43.469 0.03 1 142 13 13 GLY N N 108.467 0.03 1 143 14 14 ALA H H 7.662 0.03 1 144 14 14 ALA HA H 4.300 0.03 1 145 14 14 ALA HB H 1.368 0.03 1 146 14 14 ALA CA C 49.463 0.03 1 147 14 14 ALA CB C 16.347 0.03 1 148 14 14 ALA N N 121.448 0.03 1 149 15 15 GLY H H 7.695 0.03 1 150 15 15 GLY HA2 H 3.920 0.03 2 151 15 15 GLY HA3 H 3.701 0.03 2 152 15 15 GLY CA C 42.731 0.03 1 153 15 15 GLY N N 104.928 0.03 1 154 16 16 TYR H H 7.604 0.03 1 155 16 16 TYR HA H 4.465 0.03 1 156 16 16 TYR HB2 H 2.827 0.03 2 157 16 16 TYR HB3 H 2.937 0.03 2 158 16 16 TYR HD1 H 7.050 0.03 3 159 16 16 TYR HD2 H 7.050 0.03 3 160 16 16 TYR HE1 H 6.728 0.03 3 161 16 16 TYR HE2 H 6.716 0.03 3 162 16 16 TYR CA C 55.219 0.03 1 163 16 16 TYR CB C 36.059 0.03 1 164 16 16 TYR CD1 C 130.197 0.03 3 165 16 16 TYR CD2 C 130.197 0.03 3 166 16 16 TYR CE1 C 115.321 0.03 3 167 16 16 TYR CE2 C 115.321 0.03 3 168 16 16 TYR N N 118.658 0.03 1 169 17 17 ASP H H 7.919 0.03 1 170 17 17 ASP HA H 4.604 0.03 1 171 17 17 ASP HB2 H 2.672 0.03 2 172 17 17 ASP HB3 H 2.828 0.03 2 173 17 17 ASP CA C 50.298 0.03 1 174 17 17 ASP CB C 36.072 0.03 1 175 17 17 ASP N N 118.647 0.03 1 176 18 18 SER H H 8.039 0.03 1 177 18 18 SER HA H 4.272 0.03 1 178 18 18 SER HB2 H 4.006 0.03 2 179 18 18 SER HB3 H 3.819 0.03 2 180 18 18 SER CA C 55.383 0.03 1 181 18 18 SER CB C 67.330 0.03 1 182 18 18 SER N N 116.466 0.03 1 183 19 19 GLY H H 8.331 0.03 1 184 19 19 GLY HA2 H 3.811 0.03 2 185 19 19 GLY HA3 H 3.979 0.03 2 186 19 19 GLY CA C 44.274 0.03 1 187 19 19 GLY N N 111.185 0.03 1 188 20 20 THR H H 7.850 0.03 1 189 20 20 THR HA H 4.110 0.03 1 190 20 20 THR HB H 4.121 0.03 1 191 20 20 THR HG2 H 1.177 0.03 1 192 20 20 THR CA C 62.430 0.03 1 193 20 20 THR CB C 65.863 0.03 1 194 20 20 THR CG2 C 19.514 0.03 1 195 20 20 THR N N 116.439 0.03 1 196 21 21 CYS H H 8.037 0.03 1 197 21 21 CYS HA H 4.273 0.03 1 198 21 21 CYS HB2 H 3.139 0.03 2 199 21 21 CYS HB3 H 2.948 0.03 2 200 21 21 CYS CA C 55.364 0.03 1 201 21 21 CYS CB C 38.016 0.03 1 202 21 21 CYS N N 119.701 0.03 1 203 22 22 ASP H H 8.447 0.03 1 204 22 22 ASP HA H 4.452 0.03 1 205 22 22 ASP HB2 H 2.931 0.03 2 206 22 22 ASP HB3 H 2.837 0.03 2 207 22 22 ASP CA C 53.927 0.03 1 208 22 22 ASP CB C 35.083 0.03 1 209 22 22 ASP N N 119.085 0.03 1 210 23 23 TYR H H 8.037 0.03 1 211 23 23 TYR HA H 4.125 0.03 1 212 23 23 TYR HB2 H 3.102 0.03 2 213 23 23 TYR HB3 H 3.048 0.03 2 214 23 23 TYR HD1 H 6.966 0.03 3 215 23 23 TYR HD2 H 6.966 0.03 3 216 23 23 TYR HE1 H 6.557 0.03 3 217 23 23 TYR HE2 H 6.557 0.03 3 218 23 23 TYR CA C 58.305 0.03 1 219 23 23 TYR CB C 35.723 0.03 1 220 23 23 TYR CD1 C 130.227 0.03 3 221 23 23 TYR CD2 C 130.227 0.03 3 222 23 23 TYR CE1 C 115.175 0.03 3 223 23 23 TYR CE2 C 115.175 0.03 3 224 23 23 TYR N N 121.546 0.03 1 225 24 24 MET H H 8.459 0.03 1 226 24 24 MET HA H 4.123 0.03 1 227 24 24 MET HB2 H 2.242 0.03 2 228 24 24 MET HB3 H 2.183 0.03 2 229 24 24 MET HG2 H 2.555 0.03 2 230 24 24 MET HG3 H 2.686 0.03 2 231 24 24 MET HE H 1.146 0.03 1 232 24 24 MET CA C 56.163 0.03 1 233 24 24 MET CB C 28.747 0.03 1 234 24 24 MET CG C 29.261 0.03 1 235 24 24 MET CE C 19.153 0.03 1 236 24 24 MET N N 120.054 0.03 1 237 25 25 TYR H H 8.909 0.03 1 238 25 25 TYR HA H 4.124 0.03 1 239 25 25 TYR HB2 H 3.101 0.03 2 240 25 25 TYR HB3 H 3.060 0.03 2 241 25 25 TYR HD1 H 6.961 0.03 3 242 25 25 TYR HD2 H 6.961 0.03 3 243 25 25 TYR HE1 H 6.493 0.03 3 244 25 25 TYR HE2 H 6.493 0.03 3 245 25 25 TYR CA C 59.645 0.03 1 246 25 25 TYR CB C 35.510 0.03 1 247 25 25 TYR CD1 C 129.415 0.03 3 248 25 25 TYR CD2 C 129.415 0.03 3 249 25 25 TYR CE1 C 115.018 0.03 3 250 25 25 TYR CE2 C 115.018 0.03 3 251 25 25 TYR N N 120.358 0.03 1 252 26 26 SER H H 8.039 0.03 1 253 26 26 SER HA H 4.124 0.03 1 254 26 26 SER HB2 H 3.806 0.03 2 255 26 26 SER HB3 H 3.806 0.03 2 256 26 26 SER CA C 58.949 0.03 1 257 26 26 SER CB C 60.889 0.03 1 258 26 26 SER N N 112.447 0.03 1 259 27 27 HIS H H 7.790 0.03 1 260 27 27 HIS HA H 4.224 0.03 1 261 27 27 HIS HB2 H 2.729 0.03 2 262 27 27 HIS HB3 H 3.065 0.03 2 263 27 27 HIS HD2 H 6.962 0.03 1 264 27 27 HIS HE1 H 8.477 0.03 1 265 27 27 HIS CA C 55.406 0.03 1 266 27 27 HIS CB C 25.552 0.03 1 267 27 27 HIS CD2 C 116.832 0.03 1 268 27 27 HIS CE1 C 133.755 0.03 1 269 27 27 HIS N N 116.202 0.03 1 270 28 28 CYS H H 8.096 0.03 1 271 28 28 CYS HA H 4.225 0.03 1 272 28 28 CYS HB2 H 2.716 0.03 2 273 28 28 CYS HB3 H 1.843 0.03 2 274 28 28 CYS CA C 55.394 0.03 1 275 28 28 CYS CB C 39.479 0.03 1 276 28 28 CYS N N 115.699 0.03 1 277 29 29 PHE H H 7.682 0.03 1 278 29 29 PHE HA H 4.598 0.03 1 279 29 29 PHE HB2 H 3.139 0.03 2 280 29 29 PHE HB3 H 2.485 0.03 2 281 29 29 PHE HD1 H 6.968 0.03 3 282 29 29 PHE HD2 H 6.968 0.03 3 283 29 29 PHE HE1 H 7.021 0.03 3 284 29 29 PHE HE2 H 7.021 0.03 3 285 29 29 PHE HZ H 6.722 0.03 1 286 29 29 PHE CA C 55.053 0.03 1 287 29 29 PHE CB C 37.470 0.03 1 288 29 29 PHE CD1 C 128.157 0.03 3 289 29 29 PHE CD2 C 128.157 0.03 3 290 29 29 PHE CE1 C 128.146 0.03 3 291 29 29 PHE CE2 C 128.146 0.03 3 292 29 29 PHE CZ C 126.531 0.03 1 293 29 29 PHE N N 115.898 0.03 1 294 30 30 GLY H H 7.577 0.03 1 295 30 30 GLY HA2 H 3.861 0.03 2 296 30 30 GLY HA3 H 3.861 0.03 2 297 30 30 GLY CA C 42.894 0.03 1 298 30 30 GLY N N 107.941 0.03 1 299 31 31 VAL H H 7.584 0.03 1 300 31 31 VAL HA H 4.048 0.03 1 301 31 31 VAL HB H 1.926 0.03 1 302 31 31 VAL HG1 H 0.816 0.03 2 303 31 31 VAL HG2 H 0.784 0.03 2 304 31 31 VAL CA C 58.995 0.03 1 305 31 31 VAL CB C 30.343 0.03 1 306 31 31 VAL CG1 C 17.552 0.03 2 307 31 31 VAL CG2 C 18.298 0.03 2 308 31 31 VAL N N 115.625 0.03 1 309 32 32 LYS H H 8.002 0.03 1 310 32 32 LYS HA H 4.196 0.03 1 311 32 32 LYS HB2 H 1.598 0.03 2 312 32 32 LYS HB3 H 1.656 0.03 2 313 32 32 LYS HG2 H 1.252 0.03 2 314 32 32 LYS HG3 H 1.309 0.03 2 315 32 32 LYS HD2 H 1.535 0.03 2 316 32 32 LYS HD3 H 1.573 0.03 2 317 32 32 LYS HE2 H 2.821 0.03 2 318 32 32 LYS HE3 H 2.821 0.03 2 319 32 32 LYS CA C 53.280 0.03 1 320 32 32 LYS CB C 30.389 0.03 1 321 32 32 LYS CG C 21.956 0.03 1 322 32 32 LYS CD C 26.253 0.03 1 323 32 32 LYS CE C 39.318 0.03 1 324 32 32 LYS N N 123.707 0.03 1 325 33 33 HIS H H 8.205 0.03 1 326 33 33 HIS HA H 4.618 0.03 1 327 33 33 HIS HB2 H 2.994 0.03 2 328 33 33 HIS HB3 H 3.135 0.03 2 329 33 33 HIS HD2 H 7.180 0.03 1 330 33 33 HIS HE1 H 8.447 0.03 1 331 33 33 HIS CA C 52.353 0.03 1 332 33 33 HIS CB C 26.559 0.03 1 333 33 33 HIS CD2 C 117.505 0.03 1 334 33 33 HIS CE1 C 133.687 0.03 1 335 33 33 HIS N N 119.228 0.03 1 336 34 34 SER H H 7.814 0.03 1 337 34 34 SER HA H 4.329 0.03 1 338 34 34 SER HB2 H 3.666 0.03 2 339 34 34 SER HB3 H 3.849 0.03 2 340 34 34 SER CA C 55.392 0.03 1 341 34 34 SER CB C 61.072 0.03 1 342 34 34 SER N N 114.324 0.03 1 343 35 35 SER H H 8.185 0.03 1 344 35 35 SER HA H 4.392 0.03 1 345 35 35 SER HB2 H 3.783 0.03 2 346 35 35 SER HB3 H 3.813 0.03 2 347 35 35 SER CA C 55.618 0.03 1 348 35 35 SER CB C 61.247 0.03 1 349 35 35 SER N N 117.133 0.03 1 350 36 36 GLY H H 8.021 0.03 1 351 36 36 GLY HA2 H 3.871 0.03 2 352 36 36 GLY HA3 H 3.871 0.03 2 353 36 36 GLY CA C 42.423 0.03 1 354 36 36 GLY N N 107.839 0.03 1 355 37 37 GLY H H 8.159 0.03 1 356 37 37 GLY HA2 H 3.892 0.03 2 357 37 37 GLY HA3 H 3.892 0.03 2 358 37 37 GLY CA C 42.587 0.03 1 359 37 37 GLY N N 109.587 0.03 1 360 38 38 GLY H H 8.047 0.03 1 361 38 38 GLY HA2 H 3.885 0.03 2 362 38 38 GLY HA3 H 3.885 0.03 2 363 38 38 GLY CA C 42.423 0.03 1 364 38 38 GLY N N 107.839 0.03 1 365 39 39 GLY H H 8.095 0.03 1 366 39 39 GLY HA2 H 3.881 0.03 2 367 39 39 GLY HA3 H 3.881 0.03 2 368 39 39 GLY CA C 42.543 0.03 1 369 39 39 GLY N N 107.993 0.03 1 370 40 40 SER H H 8.079 0.03 1 371 40 40 SER HA H 4.394 0.03 1 372 40 40 SER HB2 H 3.787 0.03 2 373 40 40 SER HB3 H 4.411 0.03 2 374 40 40 SER CA C 55.388 0.03 1 375 40 40 SER CB C 61.227 0.03 1 376 40 40 SER N N 116.643 0.03 1 377 41 41 TYR H H 7.854 0.03 1 378 41 41 TYR HA H 4.451 0.03 1 379 41 41 TYR HB2 H 2.826 0.03 2 380 41 41 TYR HB3 H 2.940 0.03 2 381 41 41 TYR HD1 H 7.019 0.03 3 382 41 41 TYR HD2 H 7.019 0.03 3 383 41 41 TYR HE1 H 6.556 0.03 3 384 41 41 TYR HE2 H 6.556 0.03 3 385 41 41 TYR CA C 55.125 0.03 1 386 41 41 TYR CB C 36.013 0.03 1 387 41 41 TYR CD1 C 130.278 0.03 3 388 41 41 TYR CD2 C 130.278 0.03 3 389 41 41 TYR CE1 C 115.178 0.03 3 390 41 41 TYR CE2 C 115.178 0.03 3 391 41 41 TYR N N 120.646 0.03 1 392 42 42 HIS H H 7.806 0.03 1 393 42 42 HIS HA H 4.607 0.03 1 394 42 42 HIS HB2 H 3.141 0.03 2 395 42 42 HIS HB3 H 3.078 0.03 2 396 42 42 HIS HD2 H 7.161 0.03 1 397 42 42 HIS HE1 H 8.192 0.03 1 398 42 42 HIS CA C 51.920 0.03 1 399 42 42 HIS CB C 27.108 0.03 1 400 42 42 HIS CD2 C 117.247 0.03 1 401 42 42 HIS CE1 C 133.329 0.03 1 402 42 42 HIS N N 118.252 0.03 1 403 43 43 CYS H H 7.949 0.03 1 404 43 43 CYS HA H 4.398 0.03 1 405 43 43 CYS HB2 H 3.214 0.03 2 406 43 43 CYS HB3 H 2.906 0.03 2 407 43 43 CYS CA C 54.200 0.03 1 408 43 43 CYS CB C 31.471 0.03 1 409 43 43 CYS N N 123.766 0.03 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HMBC' '2D 1H-1H TOCSY' '2D 1H-15N-HSQC-TOCSY' '2D 1H-13C-HSQC-TOCSY' '2D 1H-13C-H2BC' '2D 1H-1H NOESY' 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 'SUGAR (N-ACETYL-D-GLUCOSAMINE)_1' _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 1 100 1 NAG C1 C 100.952 0.03 1 2 100 1 NAG C5 C 75.898 0.03 1 3 100 1 NAG C6 C 61.050 0.03 1 4 100 1 NAG C8 C 22.413 0.03 1 5 100 1 NAG CC2 C 55.404 0.03 1 6 100 1 NAG CC3 C 73.788 0.03 1 7 100 1 NAG CC4 C 69.747 0.03 1 8 100 1 NAG H1 H 4.479 0.03 1 9 100 1 NAG H2 H 7.834 0.03 1 10 100 1 NAG H5 H 3.388 0.03 1 11 100 1 NAG H61 H 3.627 0.03 2 12 100 1 NAG H62 H 3.627 0.03 2 13 100 1 NAG H81 H 1.994 0.03 2 14 100 1 NAG H82 H 1.994 0.03 2 15 100 1 NAG H83 H 1.994 0.03 2 16 100 1 NAG HC2 H 3.653 0.03 1 17 100 1 NAG HC3 H 3.485 0.03 1 18 100 1 NAG HC4 H 3.345 0.03 1 19 100 1 NAG HO6 H 3.856 0.03 1 20 100 1 NAG N2 N 121.530 0.03 1 stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HMBC' '2D 1H-1H TOCSY' '2D 1H-15N-HSQC-TOCSY' '2D 1H-13C-HSQC-TOCSY' '2D 1H-13C-H2BC' '2D 1H-1H NOESY' 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 'SUGAR (N-ACETYL-D-GLUCOSAMINE)_2' _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 1 200 1 NAG C1 C 83.723 0.03 1 2 200 1 NAG C5 C 80.108 0.03 1 3 200 1 NAG C6 C 61.226 0.03 1 4 200 1 NAG C8 C 22.134 0.03 1 5 200 1 NAG CC2 C 54.452 0.03 1 6 200 1 NAG CC3 C 75.184 0.03 1 7 200 1 NAG CC4 C 69.939 0.03 1 8 200 1 NAG H1 H 4.508 0.03 1 9 200 1 NAG H2 H 7.835 0.03 1 10 200 1 NAG H5 H 3.352 0.03 1 11 200 1 NAG H61 H 3.808 0.03 2 12 200 1 NAG H62 H 3.808 0.03 2 13 200 1 NAG H81 H 1.900 0.03 2 14 200 1 NAG H82 H 1.900 0.03 2 15 200 1 NAG H83 H 1.900 0.03 2 16 200 1 NAG HC2 H 3.691 0.03 1 17 200 1 NAG HC3 H 3.447 0.03 1 18 200 1 NAG HC4 H 3.350 0.03 1 19 200 1 NAG HO6 H 3.801 0.03 1 20 200 1 NAG N2 N 124.597 0.03 1 stop_ save_