data_6858 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N assignments for UDP-N-acetylmuramyl-pentapeptide (PG-P) bound to Peptidoglycan associated lipoprotein (pal) from Haemophilus influenzae or free. ; _BMRB_accession_number 6858 _BMRB_flat_file_name bmr6858.str _Entry_type original _Submission_date 2005-10-08 _Accession_date 2005-10-10 _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 Parsons Lisa M. . 2 Orban John . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 42 "13C chemical shifts" 36 "15N chemical shifts" 7 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-24 original author . stop_ _Original_release_date 2006-04-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Peptidoglycan recognition by pal, an outer membrane lipoprotein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16475801 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Parsons Lisa M. . 2 Lin Florence . . 3 Orban John . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 45 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2122 _Page_last 2128 _Year 2006 _Details . loop_ _Keyword 'outer membrane lipoprotein' peptidoglycan stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'pal bound to uyp' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'peptidoglycan associated lipoprotein' $PAL PG-P $UYP stop_ _System_molecular_weight 16236 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function structural stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PAL _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PAL - Peptidoglycan associated lipoprotein' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 134 _Mol_residue_sequence ; CSSSNNDAAGNGAAQTFGGY SVADLQQRYNTVYFGFDKYD ITGEYVQILDAHAAYLNATP AAKVLVEGNTDERGTPEYNI ALGQRRADAVKGYLAGKGVD AGKLGTVSYGEEKPAVLGHD EAAYSKNRRAVLAY ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 SER 3 SER 4 SER 5 ASN 6 ASN 7 ASP 8 ALA 9 ALA 10 GLY 11 ASN 12 GLY 13 ALA 14 ALA 15 GLN 16 THR 17 PHE 18 GLY 19 GLY 20 TYR 21 SER 22 VAL 23 ALA 24 ASP 25 LEU 26 GLN 27 GLN 28 ARG 29 TYR 30 ASN 31 THR 32 VAL 33 TYR 34 PHE 35 GLY 36 PHE 37 ASP 38 LYS 39 TYR 40 ASP 41 ILE 42 THR 43 GLY 44 GLU 45 TYR 46 VAL 47 GLN 48 ILE 49 LEU 50 ASP 51 ALA 52 HIS 53 ALA 54 ALA 55 TYR 56 LEU 57 ASN 58 ALA 59 THR 60 PRO 61 ALA 62 ALA 63 LYS 64 VAL 65 LEU 66 VAL 67 GLU 68 GLY 69 ASN 70 THR 71 ASP 72 GLU 73 ARG 74 GLY 75 THR 76 PRO 77 GLU 78 TYR 79 ASN 80 ILE 81 ALA 82 LEU 83 GLY 84 GLN 85 ARG 86 ARG 87 ALA 88 ASP 89 ALA 90 VAL 91 LYS 92 GLY 93 TYR 94 LEU 95 ALA 96 GLY 97 LYS 98 GLY 99 VAL 100 ASP 101 ALA 102 GLY 103 LYS 104 LEU 105 GLY 106 THR 107 VAL 108 SER 109 TYR 110 GLY 111 GLU 112 GLU 113 LYS 114 PRO 115 ALA 116 VAL 117 LEU 118 GLY 119 HIS 120 ASP 121 GLU 122 ALA 123 ALA 124 TYR 125 SER 126 LYS 127 ASN 128 ARG 129 ARG 130 ALA 131 VAL 132 LEU 133 ALA 134 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2AIZ "Solution Structure Of Peptidoglycan Associated Lipoprotein From Haemophilus Influenza Bound To Udp-N-Acetylmuramoyl-L- Alanyl-D" 99.25 134 100.00 100.00 3.41e-70 EMBL CBW28680 "peptidoglycan-associated outer membrane lipoprotein [Haemophilus influenzae 10810]" 100.00 153 100.00 100.00 2.31e-71 EMBL CBY81987 "peptidoglycan-associated outer membrane lipoprotein [Haemophilus influenzae F3031]" 100.00 153 100.00 100.00 2.31e-71 EMBL CBY86497 "peptidoglycan-associated outer membrane lipoprotein [Haemophilus influenzae F3047]" 100.00 153 100.00 100.00 2.31e-71 GB AAA24940 "PC protein precursor [Haemophilus influenzae]" 100.00 153 100.00 100.00 2.31e-71 GB AAA24994 "outer membrane protein P6 precursor [Haemophilus influenzae]" 100.00 153 100.00 100.00 2.31e-71 GB AAC22039 "peptidoglycan-associated outer membrane lipoprotein (pal) [Haemophilus influenzae Rd KW20]" 100.00 153 100.00 100.00 2.31e-71 GB AAX87436 "outer membrane protein P6 precursor [Haemophilus influenzae 86-028NP]" 100.00 153 100.00 100.00 2.31e-71 GB ABQ97707 "outer membrane protein P6 precursor [Haemophilus influenzae PittEE]" 100.00 153 100.00 100.00 2.31e-71 REF NP_438542 "peptidoglycan-associated outer membrane lipoprotein [Haemophilus influenzae Rd KW20]" 100.00 153 100.00 100.00 2.31e-71 REF YP_001290090 "outer membrane protein P6 [Haemophilus influenzae PittEE]" 100.00 153 100.00 100.00 2.31e-71 REF YP_001292339 "hypothetical protein CGSHiGG_05065 [Haemophilus influenzae PittGG]" 100.00 153 99.25 99.25 6.38e-71 REF YP_004136294 "peptidoglycan-associated outer membrane lipoprotein [Haemophilus influenzae F3031]" 100.00 153 100.00 100.00 2.31e-71 REF YP_004138178 "peptidoglycan-associated outer membrane lipoprotein [Haemophilus influenzae F3047]" 100.00 153 100.00 100.00 2.31e-71 SP P10324 "RecName: Full=Outer membrane protein P6; Short=OMP P6; AltName: Full=15 kDa peptidoglycan-associated lipoprotein; Short=PC prot" 100.00 153 100.00 100.00 2.31e-71 stop_ save_ save_UYP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common UDP-N-acetylmuramyl-L-Ala-D-Glu-m-Dap-D-Ala-D-Ala _Molecular_mass 1200 _Mol_thiol_state 'not present' loop_ _Biological_function structural stop_ _Details . _Residue_count 7 _Mol_residue_sequence XXAXXXX loop_ _Residue_seq_code _Residue_label 1 UDP 2 AMU 3 ALA 4 DGN 5 KCX 6 DAL 7 DAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_UDP _Saveframe_category polymer_residue _Mol_type 'RNA linking' _Name_common URIDINE-5'-DIPHOSPHATE _BMRB_code . _PDB_code UDP _Standard_residue_derivative . _Molecular_mass 404.161 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Sep 6 11:04:36 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 0 . ? C2 C2 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O2 O2 O . 0 . ? O4 O4 O . 0 . ? C1' C1' C . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C3' C3' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? O3' O3' O . 0 . ? C5' C5' C . 0 . ? O5' O5' O . 0 . ? PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O3A O3A O . 0 . ? PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? O3B O3B O . 0 . ? HN3 HN3 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H1' H1' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H3' H3' H . 0 . ? H4' H4' H . 0 . ? HO3' HO3' H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? HOA2 HOA2 H . 0 . ? HOB2 HOB2 H . 0 . ? HOB3 HOB3 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 N1 C2 ? ? SING N1 C6 ? ? SING N1 C1' ? ? SING C2 N3 ? ? DOUB C2 O2 ? ? SING N3 C4 ? ? SING N3 HN3 ? ? SING C4 C5 ? ? DOUB C4 O4 ? ? DOUB C5 C6 ? ? SING C5 H5 ? ? SING C6 H6 ? ? SING C1' C2' ? ? SING C1' O4' ? ? SING C1' H1' ? ? SING C2' O2' ? ? SING C2' C3' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C3' C4' ? ? SING C3' O3' ? ? SING C3' H3' ? ? SING C4' O4' ? ? SING C4' C5' ? ? SING C4' H4' ? ? SING O3' HO3' ? ? SING C5' O5' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING O5' PA ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O3A ? ? SING O2A HOA2 ? ? SING O3A PB ? ? DOUB PB O1B ? ? SING PB O2B ? ? SING PB O3B ? ? SING O2B HOB2 ? ? SING O3B HOB3 ? ? stop_ save_ save_chem_comp_AMU _Saveframe_category polymer_residue _Mol_type D-saccharide _Name_common 'BETA-N-ACETYLMURAMIC ACID' _BMRB_code . _PDB_code AMU _Standard_residue_derivative . _Molecular_mass 293.270 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Sep 6 11:06:24 2011 ; 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 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 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 . ? O10 O10 O . 0 . ? O11 O11 O . 0 . ? N2 N2 N . 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 . ? H9 H9 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H113 H113 H . 0 . ? HO1 HO1 H . 0 . ? HO4 HO4 H . 0 . ? HO6 HO6 H . 0 . ? HO11 HO11 H . 0 . ? HN2 HN2 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 ? ? DOUB C7 O7 ? ? SING C7 N2 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C8 H83 ? ? SING C9 C10 ? ? SING C9 C11 ? ? SING C9 O3 ? ? SING C9 H9 ? ? DOUB C10 O10 ? ? SING C10 O11 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C11 H113 ? ? SING O1 HO1 ? ? SING O4 HO4 ? ? SING O6 HO6 ? ? SING O11 HO11 ? ? SING N2 HN2 ? ? stop_ save_ save_chem_comp_DGN _Saveframe_category polymer_residue _Mol_type 'D-peptide linking' _Name_common D-GLUTAMINE _BMRB_code . _PDB_code DGN _Standard_residue_derivative . _Molecular_mass 146.144 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Sep 6 11:07:41 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 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE1 OE1 O . 0 . ? NE2 NE2 N . 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 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HE21 HE21 H . 0 . ? HE22 HE22 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 CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE1 ? ? SING CD NE2 ? ? SING NE2 HE21 ? ? SING NE2 HE22 ? ? stop_ save_ save_chem_comp_KCX _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common 'LYSINE NZ-CARBOXYLIC ACID' _BMRB_code . _PDB_code KCX _Standard_residue_derivative . _Molecular_mass 190.197 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Sep 6 11:08:39 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 . ? CE CE C . 0 . ? NZ NZ N . 0 . ? C C C . 0 . ? O O O . 0 . ? CX CX C . 0 . ? OXT OXT O . 0 . ? OQ1 OQ1 O . 0 . ? OQ2 OQ2 O . 0 . ? H H H . 0 . ? HN2 HN2 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 . ? HE2 HE2 H . 0 . ? HE3 HE3 H . 0 . ? HZ HZ H . 0 . ? HXT HXT H . 0 . ? HQ2 HQ2 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 HN2 ? ? 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 CE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CE NZ ? ? SING CE HE2 ? ? SING CE HE3 ? ? SING NZ CX ? ? SING NZ HZ ? ? DOUB C O ? ? SING C OXT ? ? DOUB CX OQ1 ? ? SING CX OQ2 ? ? SING OXT HXT ? ? SING OQ2 HQ2 ? ? 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 Tue Sep 6 11:09:35 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PAL 'H. influenzae' 727 Eubacteria . Haemophilus influenzae $UYP 'E. coli' 562 Eubacteria . Escherichia coli 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 $PAL 'recombinant technology' 'E. coli' . . . . $UYP 'recombinant technology' 'E. coli' . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_UYPbound _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UYP 0.8 mM '[U-13C; U-15N]' $PAL 0.8 mM . NaCl 50 mM . PO4 50 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_CBCACONH_1 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $UYPbound save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $UYPbound save_ save_HNCO_on_15C/13N-labeled_pal_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNCO on 15C/13N-labeled pal' _Sample_label $UYPbound save_ save_13C/15N-labeled_uyp_sample_4 _Saveframe_category NMR_applied_experiment _Experiment_name '13C/15N-labeled uyp sample' _Sample_label $UYPbound save_ save_HCCHTOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCHTOCSY _Sample_label $UYPbound save_ save_2D-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-TOCSY _Sample_label $UYPbound save_ save_C13-HSQC_on_mixed_15C/13N-labeled_uyp_and_unlabeled_pal_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'C13-HSQC on mixed 15C/13N-labeled uyp and unlabeled pal' _Sample_label $UYPbound save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details '50 mM NaCl, 50 mM PO4' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.7 0.1 pH temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 water H 1 protons ppm 4.8 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_UYP_bound _Saveframe_category assigned_chemical_shifts _Details 'UDP-N-acetylmuramyl-L-Ala-D-Glu-m-Dap-D-Ala-D-Ala alone' loop_ _Sample_label $UYPbound stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name PG-P _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 UDP C5 C 105.5 0.3 1 2 1 1 UDP H5 H 5.97 0.03 1 3 1 1 UDP C6 C 144.2 0.3 1 4 1 1 UDP H6 H 7.96 0.03 1 5 1 1 UDP C1' C 91.4 0.3 1 6 1 1 UDP H1' H 5.98 0.03 1 7 1 1 UDP C2' C 76.2 0.3 1 8 1 1 UDP H2' H 4.37 0.03 1 9 1 1 UDP C3' C 72.5 0.3 1 10 1 1 UDP H3' H 4.36 0.03 1 11 1 1 UDP C4' C 86.0 0.3 1 12 1 1 UDP H4' H 4.28 0.03 1 13 1 1 UDP C5' C 67.8 0.3 1 14 1 1 UDP H5' H 4.19 0.03 2 15 1 1 UDP H5'' H 4.19 0.03 2 16 2 2 AMU C1 C 97.4 0.3 1 17 2 2 AMU H1 H 5.47 0.03 1 18 2 2 AMU C2 C 56.1 0.3 1 19 2 2 AMU H2 H 4.13 0.03 1 20 2 2 AMU N2 N 121.8 0.4 1 21 2 2 AMU HN2 H 8.49 0.03 1 22 2 2 AMU C3 C 82.7 0.3 1 23 2 2 AMU H3 H 3.79 0.03 1 24 2 2 AMU C4 C 70.8 0.3 1 25 2 2 AMU H4 H 3.65 0.03 1 26 2 2 AMU C5 C 75.8 0.3 1 27 2 2 AMU H5 H 3.95 0.03 1 28 2 2 AMU C6 C 63.2 0.3 1 29 2 2 AMU H61 H 3.86 0.03 2 30 2 2 AMU H62 H 3.86 0.03 2 31 2 2 AMU C7 C 176.9 0.3 1 32 2 2 AMU C8 C 25.0 0.3 1 33 2 2 AMU H8 H 2.02 0.03 2 34 2 2 AMU C9 C 80.8 0.3 1 35 2 2 AMU H9 H 4.23 0.03 1 36 2 2 AMU C10 C 178.4 0.3 1 37 2 2 AMU C11 C 21.5 0.3 1 38 2 2 AMU H11 H 1.42 0.03 2 39 3 3 ALA H H 7.94 0.03 1 40 3 3 ALA HA H 4.34 0.03 1 41 3 3 ALA HB H 1.47 0.03 1 42 3 3 ALA C C 176.5 0.3 1 43 3 3 ALA CA C 52.3 0.3 1 44 3 3 ALA CB C 20.2 0.3 1 45 3 3 ALA N N 122.7 0.4 1 46 4 4 DGN H H 7.98 0.03 1 47 4 4 DGN HA H 4.16 0.03 1 48 4 4 DGN HB2 H 1.96 0.03 2 49 4 4 DGN HB3 H 1.74 0.03 2 50 4 4 DGN HG2 H 2.19 0.03 2 51 4 4 DGN HG3 H 2.08 0.03 2 52 4 4 DGN C C 177.5 0.3 1 53 4 4 DGN CA C 57.2 0.3 1 54 4 4 DGN CB C 30.6 0.3 1 55 4 4 DGN CG C 34.0 0.3 1 56 4 4 DGN N N 124.0 0.4 1 57 5 5 KCX H H 7.86 0.03 1 58 5 5 KCX HA H 3.10 0.03 1 59 5 5 KCX HB2 H 1.40 0.03 2 60 5 5 KCX HB3 H 1.17 0.03 2 61 5 5 KCX HD2 H 1.39 0.03 2 62 5 5 KCX HD3 H 0.74 0.03 2 63 5 5 KCX HE H 3.98 0.03 1 64 5 5 KCX HZ H 7.51 0.03 2 65 5 5 KCX C C 175.1 0.3 1 66 5 5 KCX CA C 58.7 0.3 1 67 5 5 KCX CB C 32.8 0.3 1 68 5 5 KCX CG C 26.1 0.3 1 69 5 5 KCX CD C 32.07 0.3 1 70 5 5 KCX CE C 56.91 0.3 1 71 5 5 KCX N N 128.5 0.4 1 72 5 5 KCX NZ N 108.1 0.4 1 73 6 6 DAL H H 7.53 0.03 1 74 6 6 DAL HA H 4.42 0.03 1 75 6 6 DAL HB H 1.28 0.03 2 76 6 6 DAL C C 175.7 0.3 1 77 6 6 DAL CA C 51.6 0.3 1 78 6 6 DAL CB C 20.7 0.3 1 79 6 6 DAL N N 117.6 0.4 1 80 7 7 DAL H H 8.10 0.03 1 81 7 7 DAL HA H 3.97 0.03 1 82 7 7 DAL HB H 1.11 0.03 2 83 7 7 DAL CA C 53.6 0.3 1 84 7 7 DAL CB C 20.3 0.3 1 85 7 7 DAL N N 131.0 0.4 1 stop_ save_