data_16747 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Glycocin A ; _BMRB_accession_number 16747 _BMRB_flat_file_name bmr16747.str _Entry_type original _Submission_date 2010-03-01 _Accession_date 2010-03-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'S-glycosylated bacteriocin from Lactobacillus Plantarum' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Venugopal Hariprasad . . 2 Edwards Patrick . . 3 Schwalbe Martin . . 4 Claridge Jolyon . . 5 Stepper Judith . . 6 Patchett Mark . . 7 Loo Trevor . . 8 Libich David . . 9 Norris Gillian . . 10 Pascal Steven . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 230 "13C chemical shifts" 125 "15N chemical shifts" 43 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-08 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of Glycocin A' _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 Venugopal Hariprasad . . 2 Edwards Patrick . . 3 Schwalbe Martin . . 4 Claridge Jolyon . . 5 Stepper Judith . . 6 Patchett Mark . . 7 Loo Trevor . . 8 Libich David . . 9 Norris Gillian . . 10 Pascal Steven . . stop_ _Journal_abbreviation Proteins _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 'Glycocin A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $Glycocin_A 'SUGAR (N-ACETYL-D-GLUCOSAMINE)_1' $NAG 'SUGAR (N-ACETYL-D-GLUCOSAMINE)_2' $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_Glycocin_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Glycocin_A _Molecular_mass 4806.393 _Mol_thiol_state 'disulfide and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 43 _Mol_residue_sequence ; KPAWCWYTLAMCGAGYDSGT CDYMYSHCFGIKHHSSGSSS YHC ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 PRO 3 ALA 4 TRP 5 CYS 6 TRP 7 TYR 8 THR 9 LEU 10 ALA 11 MET 12 CYS 13 GLY 14 ALA 15 GLY 16 TYR 17 ASP 18 SER 19 GLY 20 THR 21 CYS 22 ASP 23 TYR 24 MET 25 TYR 26 SER 27 HIS 28 CYS 29 PHE 30 GLY 31 ILE 32 LYS 33 HIS 34 HIS 35 SER 36 SER 37 GLY 38 SER 39 SER 40 SER 41 TYR 42 HIS 43 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-16 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 2KUY "Structure Of Glycocin F" 100.00 43 100.00 100.00 1.19e-21 GB ADV57366 "prebacteriocin glycocin F [Lactobacillus plantarum]" 100.00 64 100.00 100.00 1.22e-22 SP E9K9Z1 "RecName: Full=Bacteriocin glycocin F; Short=GccF; Flags: Precursor [Lactobacillus plantarum]" 100.00 64 100.00 100.00 1.22e-22 stop_ save_ ############# # Ligands # ############# save_NAG _Saveframe_category ligand _Mol_type "non-polymer (D-SACCHARIDE)" _Name_common "NAG (N-ACETYL-D-GLUCOSAMINE)" _BMRB_code . _PDB_code NAG _Molecular_mass 221.208 _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 Fri Nov 18 13:56:36 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 . ? 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_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide entity_1 5 CYS SG entity_1 28 CYS SG single disulfide entity_1 12 CYS SG entity_1 21 CYS SG single covalent entity_1 43 CYS SG 'SUGAR (N-ACETYL-D-GLUCOSAMINE)_1' 1 NAG C1 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Glycocin_A 'Lactobacillus plantarum' 1590 Bacteria . Lactobacillus plantarum 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 $Glycocin_A 'purified from the natural source' . . . . . 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 $assembly 3 mM 'natural abundance' Acetonitrile 40 % 'natural abundance' H2O 50 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task '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 cryoprobe 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-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HMBC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMBC' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 310 . K pH . . pH pressure 1 . atm 'ionic strength' 0 . M 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 water H 1 protons ppm 4.29 internal direct . . . 1.0 water C 13 protons ppm 4.29 internal indirect . . . 0.2514502006 water N 15 protons ppm 4.29 internal indirect . . . 0.1013291196 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-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-13C HMBC' '2D 1H-13C H2BC' 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 4.133 0.000 1 2 1 1 LYS HB2 H 1.685 0.000 2 3 1 1 LYS HB3 H 1.685 0.000 2 4 1 1 LYS HD2 H 1.435 0.000 2 5 1 1 LYS HD3 H 1.401 0.000 2 6 1 1 LYS HE2 H 2.830 0.000 2 7 1 1 LYS HE3 H 2.830 0.000 2 8 1 1 LYS HG2 H 1.334 0.000 2 9 1 1 LYS HG3 H 1.334 0.000 2 10 1 1 LYS CA C 51.650 0.000 1 11 1 1 LYS CB C 29.270 0.000 1 12 1 1 LYS CD C 26.130 0.000 1 13 1 1 LYS CE C 39.360 0.000 1 14 1 1 LYS CG C 21.018 0.000 1 15 2 2 PRO HA H 4.248 0.000 1 16 2 2 PRO HB2 H 1.975 0.000 2 17 2 2 PRO HB3 H 1.302 0.000 2 18 2 2 PRO HD2 H 3.584 0.000 2 19 2 2 PRO HD3 H 3.321 0.000 2 20 2 2 PRO HG2 H 1.791 0.000 2 21 2 2 PRO HG3 H 1.715 0.000 2 22 2 2 PRO CA C 60.293 0.000 1 23 2 2 PRO CB C 29.142 0.000 1 24 2 2 PRO CD C 47.733 0.000 1 25 2 2 PRO CG C 24.830 0.000 1 26 3 3 ALA H H 8.263 0.000 1 27 3 3 ALA HA H 4.192 0.000 1 28 3 3 ALA HB H 1.386 0.000 1 29 3 3 ALA CA C 51.027 0.000 1 30 3 3 ALA CB C 16.016 0.000 1 31 3 3 ALA N N 124.673 0.000 1 32 4 4 TRP H H 7.652 0.000 1 33 4 4 TRP HA H 4.399 0.000 1 34 4 4 TRP HB2 H 3.281 0.000 2 35 4 4 TRP HB3 H 3.180 0.000 2 36 4 4 TRP HD1 H 7.230 0.000 1 37 4 4 TRP HE1 H 10.025 0.000 1 38 4 4 TRP HE3 H 7.394 0.000 1 39 4 4 TRP HH2 H 6.998 0.000 1 40 4 4 TRP HZ2 H 7.337 0.000 1 41 4 4 TRP HZ3 H 6.935 0.000 1 42 4 4 TRP CA C 56.284 0.000 1 43 4 4 TRP CB C 26.298 0.000 1 44 4 4 TRP CD1 C 124.714 0.000 1 45 4 4 TRP CE3 C 118.065 0.000 1 46 4 4 TRP CH2 C 121.566 0.000 1 47 4 4 TRP CZ2 C 111.812 0.000 1 48 4 4 TRP CZ3 C 119.083 0.000 1 49 4 4 TRP N N 116.125 0.000 1 50 4 4 TRP NE1 N 129.680 0.000 1 51 5 5 CYS H H 7.929 0.000 1 52 5 5 CYS HA H 4.178 0.000 1 53 5 5 CYS HB2 H 2.646 0.000 2 54 5 5 CYS HB3 H 2.378 0.000 2 55 5 5 CYS CA C 55.191 0.000 1 56 5 5 CYS CB C 36.503 0.000 1 57 5 5 CYS N N 117.812 0.000 1 58 6 6 TRP H H 7.477 0.000 1 59 6 6 TRP HA H 4.385 0.000 1 60 6 6 TRP HB2 H 3.229 0.000 2 61 6 6 TRP HB3 H 3.126 0.000 2 62 6 6 TRP HD1 H 7.034 0.000 1 63 6 6 TRP HE1 H 9.867 0.000 1 64 6 6 TRP HE3 H 7.402 0.000 1 65 6 6 TRP HH2 H 7.110 0.000 1 66 6 6 TRP HZ2 H 7.368 0.000 1 67 6 6 TRP HZ3 H 6.940 0.000 1 68 6 6 TRP CA C 57.014 0.000 1 69 6 6 TRP CB C 26.653 0.000 1 70 6 6 TRP CD1 C 124.354 0.000 1 71 6 6 TRP CE3 C 118.141 0.000 1 72 6 6 TRP CH2 C 121.772 0.000 1 73 6 6 TRP CZ2 C 111.730 0.000 1 74 6 6 TRP CZ3 C 119.190 0.000 1 75 6 6 TRP N N 120.114 0.000 1 76 6 6 TRP NE1 N 128.354 0.000 1 77 7 7 TYR H H 7.793 0.000 1 78 7 7 TYR HA H 4.230 0.000 1 79 7 7 TYR HB2 H 3.022 0.000 2 80 7 7 TYR HB3 H 2.916 0.000 2 81 7 7 TYR HD1 H 7.025 0.000 3 82 7 7 TYR HD2 H 7.025 0.000 3 83 7 7 TYR HE1 H 6.738 0.000 3 84 7 7 TYR HE2 H 6.738 0.000 3 85 7 7 TYR CA C 57.576 0.000 1 86 7 7 TYR CB C 35.917 0.000 1 87 7 7 TYR CD1 C 130.338 0.000 3 88 7 7 TYR CE1 C 115.478 0.000 3 89 7 7 TYR N N 117.795 0.000 1 90 8 8 THR H H 7.861 0.000 1 91 8 8 THR HA H 3.776 0.000 1 92 8 8 THR HB H 4.040 0.000 1 93 8 8 THR HG2 H 1.111 0.000 1 94 8 8 THR CA C 63.655 0.000 1 95 8 8 THR CB C 66.034 0.000 1 96 8 8 THR CG2 C 19.581 0.000 1 97 8 8 THR N N 114.136 0.000 1 98 9 9 LEU H H 7.754 0.000 1 99 9 9 LEU HA H 3.915 0.000 1 100 9 9 LEU HB2 H 1.718 0.000 2 101 9 9 LEU HB3 H 1.661 0.000 2 102 9 9 LEU HD1 H 0.763 0.000 2 103 9 9 LEU HD2 H 0.763 0.000 2 104 9 9 LEU HG H 1.575 0.000 1 105 9 9 LEU CA C 55.527 0.000 1 106 9 9 LEU CB C 38.780 0.000 1 107 9 9 LEU CD1 C 21.782 0.000 2 108 9 9 LEU CG C 24.375 0.000 1 109 9 9 LEU N N 121.846 0.000 1 110 10 10 ALA H H 7.588 0.000 1 111 10 10 ALA HA H 3.997 0.000 1 112 10 10 ALA HB H 1.290 0.000 1 113 10 10 ALA CA C 51.832 0.000 1 114 10 10 ALA CB C 15.590 0.000 1 115 10 10 ALA N N 120.282 0.000 1 116 11 11 MET H H 7.792 0.000 1 117 11 11 MET HA H 4.247 0.000 1 118 11 11 MET HB2 H 1.958 0.000 2 119 11 11 MET HB3 H 1.910 0.000 2 120 11 11 MET HG2 H 2.409 0.000 2 121 11 11 MET HG3 H 2.312 0.000 2 122 11 11 MET CA C 54.307 0.000 1 123 11 11 MET CB C 30.148 0.000 1 124 11 11 MET CG C 29.563 0.000 1 125 11 11 MET N N 114.918 0.000 1 126 12 12 CYS H H 8.179 0.000 1 127 12 12 CYS HA H 4.569 0.000 1 128 12 12 CYS HB2 H 3.131 0.000 2 129 12 12 CYS HB3 H 3.060 0.000 2 130 12 12 CYS CA C 55.531 0.000 1 131 12 12 CYS CB C 39.782 0.000 1 132 12 12 CYS N N 117.220 0.000 1 133 13 13 GLY H H 8.135 0.000 1 134 13 13 GLY HA2 H 3.877 0.000 2 135 13 13 GLY HA3 H 3.805 0.000 2 136 13 13 GLY CA C 43.443 0.000 1 137 13 13 GLY N N 108.637 0.000 1 138 14 14 ALA H H 7.662 0.000 1 139 14 14 ALA HA H 4.308 0.000 1 140 14 14 ALA HB H 1.348 0.000 1 141 14 14 ALA CA C 49.554 0.000 1 142 14 14 ALA CB C 16.417 0.000 1 143 14 14 ALA N N 121.466 0.000 1 144 15 15 GLY H H 7.683 0.000 1 145 15 15 GLY HA2 H 3.931 0.000 2 146 15 15 GLY HA3 H 3.695 0.000 2 147 15 15 GLY CA C 42.800 0.000 1 148 15 15 GLY N N 104.937 0.000 1 149 16 16 TYR H H 7.607 0.000 1 150 16 16 TYR HA H 4.454 0.000 1 151 16 16 TYR HB2 H 2.941 0.000 2 152 16 16 TYR HB3 H 2.820 0.000 2 153 16 16 TYR HD1 H 7.040 0.000 3 154 16 16 TYR HD2 H 7.040 0.000 3 155 16 16 TYR HE1 H 6.711 0.000 3 156 16 16 TYR HE2 H 6.711 0.000 3 157 16 16 TYR CA C 55.264 0.000 1 158 16 16 TYR CB C 36.085 0.000 1 159 16 16 TYR CD1 C 130.437 0.000 3 160 16 16 TYR CE1 C 115.445 0.000 3 161 16 16 TYR N N 118.726 0.000 1 162 17 17 ASP H H 7.958 0.000 1 163 17 17 ASP HA H 4.608 0.000 1 164 17 17 ASP HB2 H 2.852 0.000 2 165 17 17 ASP HB3 H 2.659 0.000 2 166 17 17 ASP CA C 50.219 0.000 1 167 17 17 ASP CB C 35.614 0.000 1 168 17 17 ASP N N 118.393 0.000 1 169 18 18 SER H H 7.999 0.000 1 170 18 18 SER HA H 4.275 0.000 1 171 18 18 SER HB2 H 3.983 0.000 2 172 18 18 SER HB3 H 3.804 0.000 2 173 18 18 SER CA C 55.567 0.000 1 174 18 18 SER CB C 67.543 0.000 1 175 18 18 SER N N 116.058 0.000 1 176 19 19 GLY H H 8.309 0.000 1 177 19 19 GLY HA2 H 3.965 0.000 2 178 19 19 GLY HA3 H 3.813 0.000 2 179 19 19 GLY CA C 44.386 0.000 1 180 19 19 GLY N N 111.343 0.000 1 181 20 20 THR H H 7.817 0.000 1 182 20 20 THR HA H 4.121 0.000 1 183 20 20 THR HB H 4.130 0.000 1 184 20 20 THR HG2 H 1.181 0.000 1 185 20 20 THR CA C 62.254 0.000 1 186 20 20 THR CB C 66.086 0.000 1 187 20 20 THR CG2 C 19.693 0.000 1 188 20 20 THR N N 116.125 0.000 1 189 21 21 CYS H H 7.991 0.000 1 190 21 21 CYS HA H 4.210 0.000 1 191 21 21 CYS HB2 H 3.113 0.000 2 192 21 21 CYS HB3 H 2.924 0.000 2 193 21 21 CYS CA C 56.965 0.000 1 194 21 21 CYS CB C 38.055 0.000 1 195 21 21 CYS N N 119.678 0.000 1 196 22 22 ASP H H 8.445 0.000 1 197 22 22 ASP HA H 4.464 0.000 1 198 22 22 ASP HB2 H 2.940 0.000 2 199 22 22 ASP HB3 H 2.862 0.000 2 200 22 22 ASP CA C 53.920 0.000 1 201 22 22 ASP CB C 34.891 0.000 1 202 22 22 ASP N N 119.041 0.000 1 203 23 23 TYR H H 8.028 0.000 1 204 23 23 TYR HA H 4.184 0.000 1 205 23 23 TYR HB2 H 3.149 0.000 2 206 23 23 TYR HB3 H 3.107 0.000 2 207 23 23 TYR HD1 H 6.963 0.000 3 208 23 23 TYR HD2 H 6.963 0.000 3 209 23 23 TYR HE1 H 6.537 0.000 3 210 23 23 TYR HE2 H 6.537 0.000 3 211 23 23 TYR CA C 59.002 0.000 1 212 23 23 TYR CB C 35.688 0.000 1 213 23 23 TYR CD1 C 130.310 0.000 3 214 23 23 TYR CE1 C 115.315 0.000 3 215 23 23 TYR N N 121.690 0.000 1 216 24 24 MET H H 8.432 0.000 1 217 24 24 MET HA H 4.127 0.000 1 218 24 24 MET HB2 H 2.247 0.000 2 219 24 24 MET HB3 H 2.178 0.000 2 220 24 24 MET HG2 H 2.668 0.000 2 221 24 24 MET HG3 H 2.561 0.000 2 222 24 24 MET CA C 56.336 0.000 1 223 24 24 MET CB C 28.748 0.000 1 224 24 24 MET CG C 29.491 0.000 1 225 24 24 MET N N 120.159 0.000 1 226 25 25 TYR H H 8.903 0.000 1 227 25 25 TYR HA H 4.132 0.000 1 228 25 25 TYR HB2 H 3.109 0.000 2 229 25 25 TYR HB3 H 3.048 0.000 2 230 25 25 TYR HD1 H 6.966 0.000 3 231 25 25 TYR HD2 H 6.966 0.000 3 232 25 25 TYR HE1 H 6.474 0.000 3 233 25 25 TYR HE2 H 6.474 0.000 3 234 25 25 TYR CA C 59.706 0.000 1 235 25 25 TYR CB C 35.622 0.000 1 236 25 25 TYR CD1 C 130.426 0.000 3 237 25 25 TYR CE1 C 115.170 0.000 3 238 25 25 TYR N N 120.378 0.000 1 239 26 26 SER H H 8.002 0.000 1 240 26 26 SER HA H 4.111 0.000 1 241 26 26 SER HB2 H 3.801 0.000 2 242 26 26 SER HB3 H 3.801 0.000 2 243 26 26 SER CA C 58.249 0.000 1 244 26 26 SER CB C 60.635 0.000 1 245 26 26 SER N N 112.483 0.000 1 246 27 27 HIS H H 7.870 0.000 1 247 27 27 HIS HA H 4.243 0.000 1 248 27 27 HIS HB2 H 3.026 0.000 2 249 27 27 HIS HB3 H 2.697 0.000 2 250 27 27 HIS HD2 H 6.930 0.000 1 251 27 27 HIS HE1 H 8.194 0.000 1 252 27 27 HIS CA C 55.604 0.000 1 253 27 27 HIS CB C 25.678 0.000 1 254 27 27 HIS CD2 C 116.965 0.000 1 255 27 27 HIS CE1 C 133.511 0.000 1 256 27 27 HIS N N 116.438 0.000 1 257 28 28 CYS H H 8.140 0.000 1 258 28 28 CYS HA H 4.235 0.000 1 259 28 28 CYS HB2 H 2.749 0.000 2 260 28 28 CYS HB3 H 1.802 0.000 2 261 28 28 CYS CA C 55.370 0.000 1 262 28 28 CYS CB C 39.569 0.000 1 263 28 28 CYS N N 115.471 0.000 1 264 29 29 PHE H H 7.569 0.000 1 265 29 29 PHE HA H 4.609 0.000 1 266 29 29 PHE HB2 H 3.145 0.000 2 267 29 29 PHE HB3 H 2.522 0.000 2 268 29 29 PHE HD1 H 6.986 0.000 3 269 29 29 PHE HD2 H 6.986 0.000 3 270 29 29 PHE HE1 H 6.997 0.000 3 271 29 29 PHE HE2 H 6.997 0.000 3 272 29 29 PHE HZ H 6.670 0.000 1 273 29 29 PHE CA C 55.052 0.000 1 274 29 29 PHE CB C 37.714 0.000 1 275 29 29 PHE CD1 C 129.461 0.000 3 276 29 29 PHE CE1 C 128.377 0.000 3 277 29 29 PHE CZ C 126.635 0.000 1 278 29 29 PHE N N 115.488 0.000 1 279 30 30 GLY H H 7.578 0.000 1 280 30 30 GLY HA2 H 3.851 0.000 2 281 30 30 GLY HA3 H 3.661 0.000 2 282 30 30 GLY CA C 43.102 0.000 1 283 30 30 GLY N N 107.954 0.000 1 284 31 31 ILE H H 7.599 0.000 1 285 31 31 ILE HA H 4.043 0.000 1 286 31 31 ILE HB H 1.677 0.000 1 287 31 31 ILE HD1 H 0.750 0.000 1 288 31 31 ILE HG12 H 1.360 0.000 2 289 31 31 ILE HG13 H 1.044 0.000 2 290 31 31 ILE HG2 H 0.717 0.000 1 291 31 31 ILE CA C 58.173 0.000 1 292 31 31 ILE CB C 36.282 0.000 1 293 31 31 ILE CD1 C 10.279 0.000 1 294 31 31 ILE CG1 C 24.557 0.000 1 295 31 31 ILE CG2 C 14.636 0.000 1 296 31 31 ILE N N 118.638 0.000 1 297 32 32 LYS H H 7.978 0.000 1 298 32 32 LYS HA H 4.183 0.000 1 299 32 32 LYS HB2 H 1.615 0.000 2 300 32 32 LYS HB3 H 1.551 0.000 2 301 32 32 LYS HD2 H 1.523 0.000 2 302 32 32 LYS HD3 H 1.523 0.000 2 303 32 32 LYS HE2 H 2.835 0.000 2 304 32 32 LYS HE3 H 2.835 0.000 2 305 32 32 LYS HG2 H 1.275 0.000 2 306 32 32 LYS HG3 H 1.223 0.000 2 307 32 32 LYS CA C 53.303 0.000 1 308 32 32 LYS CB C 30.445 0.000 1 309 32 32 LYS CD C 26.244 0.000 1 310 32 32 LYS CE C 39.397 0.000 1 311 32 32 LYS CG C 22.087 0.000 1 312 32 32 LYS N N 124.148 0.000 1 313 33 33 HIS H H 8.137 0.000 1 314 33 33 HIS HA H 4.514 0.000 1 315 33 33 HIS HB2 H 3.085 0.000 2 316 33 33 HIS HB3 H 2.952 0.000 2 317 33 33 HIS HD2 H 7.133 0.000 1 318 33 33 HIS HE1 H 8.436 0.000 1 319 33 33 HIS CA C 52.379 0.000 1 320 33 33 HIS CB C 26.588 0.000 1 321 33 33 HIS CD2 C 117.453 0.000 1 322 33 33 HIS CE1 C 133.744 0.000 1 323 33 33 HIS N N 118.695 0.000 1 324 34 34 HIS H H 8.259 0.000 1 325 34 34 HIS HA H 4.593 0.000 1 326 34 34 HIS HB2 H 3.129 0.000 2 327 34 34 HIS HB3 H 3.034 0.000 2 328 34 34 HIS HD2 H 7.175 0.000 1 329 34 34 HIS HE1 H 8.477 0.000 1 330 34 34 HIS CA C 52.461 0.000 1 331 34 34 HIS CB C 26.653 0.000 1 332 34 34 HIS CD2 C 117.630 0.000 1 333 34 34 HIS CE1 C 133.783 0.000 1 334 34 34 HIS N N 119.756 0.000 1 335 35 35 SER H H 8.202 0.000 1 336 35 35 SER HA H 4.405 0.000 1 337 35 35 SER HB2 H 3.797 0.000 2 338 35 35 SER HB3 H 3.746 0.000 2 339 35 35 SER CA C 55.413 0.000 1 340 35 35 SER CB C 61.326 0.000 1 341 35 35 SER N N 117.374 0.000 1 342 36 36 SER H H 8.214 0.000 1 343 36 36 SER HA H 4.410 0.000 1 344 36 36 SER HB2 H 3.817 0.000 2 345 36 36 SER HB3 H 3.784 0.000 2 346 36 36 SER CA C 55.682 0.000 1 347 36 36 SER CB C 61.326 0.000 1 348 36 36 SER N N 117.344 0.000 1 349 37 37 GLY H H 8.187 0.000 1 350 37 37 GLY HA2 H 3.918 0.000 2 351 37 37 GLY HA3 H 3.918 0.000 2 352 37 37 GLY CA C 42.700 0.000 1 353 37 37 GLY N N 109.822 0.000 1 354 38 38 SER H H 7.980 0.000 1 355 38 38 SER HA H 4.403 0.000 1 356 38 38 SER HB2 H 3.799 0.000 2 357 38 38 SER HB3 H 3.737 0.000 2 358 38 38 SER CA C 55.595 0.000 1 359 38 38 SER CB C 61.326 0.000 1 360 38 38 SER N N 114.874 0.000 1 361 39 39 SER H H 8.097 0.000 1 362 39 39 SER HA H 4.399 0.000 1 363 39 39 SER HB2 H 3.809 0.000 2 364 39 39 SER HB3 H 3.745 0.000 2 365 39 39 SER CA C 55.782 0.000 1 366 39 39 SER CB C 61.203 0.000 1 367 39 39 SER N N 116.896 0.000 1 368 40 40 SER H H 7.940 0.000 1 369 40 40 SER HA H 4.320 0.000 1 370 40 40 SER HB2 H 3.664 0.000 2 371 40 40 SER HB3 H 3.664 0.000 2 372 40 40 SER CA C 55.691 0.000 1 373 40 40 SER CB C 61.221 0.000 1 374 40 40 SER N N 116.337 0.000 1 375 41 41 TYR H H 7.798 0.000 1 376 41 41 TYR HA H 4.433 0.000 1 377 41 41 TYR HB2 H 2.926 0.000 2 378 41 41 TYR HB3 H 2.801 0.000 2 379 41 41 TYR HD1 H 7.037 0.000 3 380 41 41 TYR HD2 H 7.037 0.000 3 381 41 41 TYR CA C 55.197 0.000 1 382 41 41 TYR CB C 36.080 0.000 1 383 41 41 TYR N N 120.673 0.000 1 384 42 42 HIS H H 7.848 0.000 1 385 42 42 HIS HA H 4.613 0.000 1 386 42 42 HIS HB2 H 3.146 0.000 2 387 42 42 HIS HB3 H 3.054 0.000 2 388 42 42 HIS HD2 H 7.122 0.000 1 389 42 42 HIS CA C 52.073 0.000 1 390 42 42 HIS CB C 27.006 0.000 1 391 42 42 HIS N N 118.572 0.000 1 392 43 43 CYS H H 7.949 0.000 1 393 43 43 CYS HA H 4.391 0.000 1 394 43 43 CYS HB2 H 3.197 0.000 2 395 43 43 CYS HB3 H 2.904 0.000 2 396 43 43 CYS CA C 53.789 0.000 1 397 43 43 CYS CB C 31.310 0.000 1 398 43 43 CYS N N 122.561 0.000 1 stop_ save_