data_27304 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H and 15N Chemical Shift Assignments for HOLO-BAMB5917 ; _BMRB_accession_number 27304 _BMRB_flat_file_name bmr27304.str _Entry_type original _Submission_date 2017-11-07 _Accession_date 2017-11-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'HN assignments for HOLO-BAMB5917 protein' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kosol Simone . . 2 Gallo Angelo . . 3 Griffiths Daniel . . 4 Valentic Timothy R. . 5 Masschelein Joleen L. . 6 Jenner Matthew . . 7 'de los Santos' Emmanuel . . 8 Rea Dean . . 9 Fulop Vilmos . . 10 Tsai Shiou-Chuan . . 11 Challis Gregory . . 12 Lewandowski Jozef . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 93 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-11-12 update BMRB 'update entry citation' 2019-09-09 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 34085 'Apo BAMB5917 assignments list' stop_ _Original_release_date 2017-11-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for chain release from the enacyloxin polyketide synthase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31548674 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kosol Simone . . 2 Gallo Angelo . . 3 Griffiths Daniel . . 4 Valentic Timothy R. . 5 Masschelein Joleen . . 6 Jenner Matthew . . 7 'de Los Santos' Emmanuel . . 8 Manzi Lucio . . 9 Sydor Paulina K. . 10 Rea Dean . . 11 Zhou Shanshan . . 12 Fulop Vilmos . . 13 Oldham Neil J. . 14 Tsai Shiou-Chuan C. . 15 Challis Gregory L. . 16 Lewandowski Jozef R. . stop_ _Journal_abbreviation 'Nat. Chem.' _Journal_name_full 'Nature chemistry' _Journal_volume 11 _Journal_issue 10 _Journal_ISSN 1755-4349 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 913 _Page_last 923 _Year 2019 _Details . loop_ _Keyword 'NMR Structural Biology' NRPS 'Peptidyl Carrier Protein' 'Polyketides Synthases' 'Transport protein' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name BAMB5917_HOLO _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BAMB5917 $BAMB5917_PCP17 PP-ARM $entity_PNS stop_ _System_molecular_weight 11682 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function PKS-NPRS 'Peptidyl Carrier Protein' 'Transport Protein' stop_ _Database_query_date . _Details ; PP-ARM (PNS) is a key prosthetic group of acyl carrier protein (ACP) and peptidyl carrier proteins (PCP) and aryl carrier proteins (ArCP) derived from Coenzyme. ; save_ ######################## # Monomeric polymers # ######################## save_BAMB5917_PCP17 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BAMB5917_PCP17 _Molecular_mass 11682 _Mol_thiol_state 'all free' loop_ _Biological_function 'Peptidyl Carrier Protein' 'Transport Protein' stop_ _Details 'GIDPFT TEV cleavage site' ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; GIDPFTGAAAGVSAAGIEPD LTAIWQALFALPAVGRHQDF FALGGDSQLGLRMLAQLRER HGVDLPLRCLYEAPTVARLA ETIVRLAAPAPSGDQDDASE YEEGVIR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -5 GLY 2 -4 ILE 3 -3 ASP 4 -2 PRO 5 -1 PHE 6 0 THR 7 1 GLY 8 2 ALA 9 3 ALA 10 4 ALA 11 5 GLY 12 6 VAL 13 7 SER 14 8 ALA 15 9 ALA 16 10 GLY 17 11 ILE 18 12 GLU 19 13 PRO 20 14 ASP 21 15 LEU 22 16 THR 23 17 ALA 24 18 ILE 25 19 TRP 26 20 GLN 27 21 ALA 28 22 LEU 29 23 PHE 30 24 ALA 31 25 LEU 32 26 PRO 33 27 ALA 34 28 VAL 35 29 GLY 36 30 ARG 37 31 HIS 38 32 GLN 39 33 ASP 40 34 PHE 41 35 PHE 42 36 ALA 43 37 LEU 44 38 GLY 45 39 GLY 46 40 ASP 47 41 SER 48 42 GLN 49 43 LEU 50 44 GLY 51 45 LEU 52 46 ARG 53 47 MET 54 48 LEU 55 49 ALA 56 50 GLN 57 51 LEU 58 52 ARG 59 53 GLU 60 54 ARG 61 55 HIS 62 56 GLY 63 57 VAL 64 58 ASP 65 59 LEU 66 60 PRO 67 61 LEU 68 62 ARG 69 63 CYS 70 64 LEU 71 65 TYR 72 66 GLU 73 67 ALA 74 68 PRO 75 69 THR 76 70 VAL 77 71 ALA 78 72 ARG 79 73 LEU 80 74 ALA 81 75 GLU 82 76 THR 83 77 ILE 84 78 VAL 85 79 ARG 86 80 LEU 87 81 ALA 88 82 ALA 89 83 PRO 90 84 ALA 91 85 PRO 92 86 SER 93 87 GLY 94 88 ASP 95 89 GLN 96 90 ASP 97 91 ASP 98 92 ALA 99 93 SER 100 94 GLU 101 95 TYR 102 96 GLU 103 97 GLU 104 98 GLY 105 99 VAL 106 100 ILE 107 101 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UniProt Q0B311 . . . . . . stop_ save_ ############# # Ligands # ############# save_PNS _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_PNS (4'-PHOSPHOPANTETHEINE)" _BMRB_code PNS _PDB_code PNS _Molecular_mass 358.348 _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 O23 O23 O . 0 . ? P24 P24 P . 0 . ? O25 O25 O . 0 . ? O26 O26 O . 0 . ? O27 O27 O . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? O33 O33 O . 0 . ? C34 C34 C . 0 . ? O35 O35 O . 0 . ? N36 N36 N . 0 . ? C37 C37 C . 0 . ? C38 C38 C . 0 . ? C39 C39 C . 0 . ? O40 O40 O . 0 . ? N41 N41 N . 0 . ? C42 C42 C . 0 . ? C43 C43 C . 0 . ? S44 S44 S . 0 . ? HOP1 HOP1 H . 0 . ? HOP2 HOP2 H . 0 . ? H282 H282 H . 0 . ? H281 H281 H . 0 . ? H303 H303 H . 0 . ? H302 H302 H . 0 . ? H301 H301 H . 0 . ? H313 H313 H . 0 . ? H312 H312 H . 0 . ? H311 H311 H . 0 . ? H32 H32 H . 0 . ? H33 H33 H . 0 . ? H36 H36 H . 0 . ? H372 H372 H . 0 . ? H371 H371 H . 0 . ? H382 H382 H . 0 . ? H381 H381 H . 0 . ? H41 H41 H . 0 . ? H422 H422 H . 0 . ? H421 H421 H . 0 . ? H431 H431 H . 0 . ? H432 H432 H . 0 . ? H44 H44 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 O23 P24 ? ? SING O23 HOP1 ? ? SING P24 O25 ? ? DOUB P24 O26 ? ? SING P24 O27 ? ? SING O25 HOP2 ? ? SING O27 C28 ? ? SING C28 C29 ? ? SING C28 H282 ? ? SING C28 H281 ? ? SING C29 C30 ? ? SING C29 C31 ? ? SING C29 C32 ? ? SING C30 H303 ? ? SING C30 H302 ? ? SING C30 H301 ? ? SING C31 H313 ? ? SING C31 H312 ? ? SING C31 H311 ? ? SING C32 O33 ? ? SING C32 C34 ? ? SING C32 H32 ? ? SING O33 H33 ? ? DOUB C34 O35 ? ? SING C34 N36 ? ? SING N36 C37 ? ? SING N36 H36 ? ? SING C37 C38 ? ? SING C37 H372 ? ? SING C37 H371 ? ? SING C38 C39 ? ? SING C38 H382 ? ? SING C38 H381 ? ? DOUB C39 O40 ? ? SING C39 N41 ? ? SING N41 C42 ? ? SING N41 H41 ? ? SING C42 C43 ? ? SING C42 H422 ? ? SING C42 H421 ? ? SING C43 S44 ? ? SING C43 H431 ? ? SING C43 H432 ? ? SING S44 H44 ? ? 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 $BAMB5917_PCP17 'Burkholderia ambifaria' 152480 Bacteria . Burkholderia ambifaria 'ATCC BAA-244 / AMMD' Bamb_5917 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $BAMB5917_PCP17 'recombinant technology' . Escherichia coli 'Escherichia coli BL21' DE3 pET151/D-TOPO 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 $BAMB5917_PCP17 0.5 mM '[U-100% 15N]' $entity_PNS 0.5 mM 'natural abundance' D2O 10 % [U-2H] H2O 90 % 'natural abundance' DSS 1 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . 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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 7.4 . pH pressure 1 . atm temperature 298 . 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 H 1 'methyl protons' ppm 0 internal direct . . . 1.0 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_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' 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 BAMB5917 _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 7 GLY H H 8.069 0.020 1 2 1 7 GLY N N 110.603 0.3 1 3 2 8 ALA H H 8.193 0.020 1 4 2 8 ALA N N 123.584 0.3 1 5 3 9 ALA H H 8.411 0.020 1 6 3 9 ALA N N 123.116 0.3 1 7 4 10 ALA H H 8.271 0.020 1 8 4 10 ALA N N 122.801 0.3 1 9 5 11 GLY H H 8.333 0.020 1 10 5 11 GLY N N 108.016 0.3 1 11 6 12 VAL H H 8.057 0.020 1 12 6 12 VAL N N 119.907 0.3 1 13 7 13 SER H H 8.466 0.020 1 14 7 13 SER N N 120.142 0.3 1 15 8 14 ALA H H 8.975 0.020 1 16 8 14 ALA N N 126.555 0.3 1 17 9 15 ALA H H 8.302 0.020 1 18 9 15 ALA N N 119.359 0.3 1 19 10 16 GLY H H 7.889 0.020 1 20 10 16 GLY N N 104.817 0.3 1 21 11 17 ILE H H 7.677 0.020 1 22 11 17 ILE N N 118.858 0.3 1 23 12 18 GLU H H 7.685 0.020 1 24 12 18 GLU N N 115.142 0.3 1 25 14 20 ASP H H 8.621 0.020 1 26 14 20 ASP N N 127.028 0.3 1 27 15 21 LEU H H 7.824 0.020 1 28 15 21 LEU N N 121.395 0.3 1 29 16 22 THR H H 8.590 0.020 1 30 16 22 THR N N 115.608 0.3 1 31 17 23 ALA H H 7.803 0.020 1 32 17 23 ALA N N 122.093 0.3 1 33 18 24 ILE H H 7.765 0.020 1 34 18 24 ILE N N 118.733 0.3 1 35 19 25 TRP H H 9.172 0.020 1 36 19 25 TRP N N 122.020 0.3 1 37 20 26 GLN H H 9.236 0.020 1 38 20 26 GLN N N 118.331 0.3 1 39 21 27 ALA H H 7.412 0.020 1 40 21 27 ALA N N 118.736 0.3 1 41 22 28 LEU H H 8.148 0.020 1 42 22 28 LEU N N 119.598 0.3 1 43 23 29 PHE H H 7.916 0.020 1 44 23 29 PHE N N 113.257 0.3 1 45 24 30 ALA H H 7.843 0.020 1 46 24 30 ALA N N 123.116 0.3 1 47 25 31 LEU H H 8.037 0.020 1 48 25 31 LEU N N 117.955 0.3 1 49 27 33 ALA H H 7.113 0.020 1 50 27 33 ALA N N 117.091 0.3 1 51 28 34 VAL H H 8.255 0.020 1 52 28 34 VAL N N 121.942 0.3 1 53 29 35 GLY H H 9.461 0.020 1 54 29 35 GLY N N 117.015 0.3 1 55 30 36 ARG H H 8.557 0.020 1 56 30 36 ARG N N 121.779 0.3 1 57 31 37 HIS H H 8.263 0.020 1 58 31 37 HIS N N 113.416 0.3 1 59 32 38 GLN H H 7.399 0.020 1 60 32 38 GLN N N 119.993 0.3 1 61 33 39 ASP H H 8.744 0.020 1 62 33 39 ASP N N 126.086 0.3 1 63 34 40 PHE H H 9.719 0.020 1 64 34 40 PHE N N 125.774 0.3 1 65 35 41 PHE H H 8.275 0.020 1 66 35 41 PHE N N 116.703 0.3 1 67 36 42 ALA H H 9.197 0.020 1 68 36 42 ALA N N 128.902 0.3 1 69 37 43 LEU H H 7.761 0.020 1 70 37 43 LEU N N 116.928 0.3 1 71 38 44 GLY H H 7.531 0.020 1 72 38 44 GLY N N 103.646 0.3 1 73 39 45 GLY H H 8.194 0.020 1 74 39 45 GLY N N 109.510 0.3 1 75 40 46 ASP H H 6.964 0.020 1 76 40 46 ASP N N 117.956 0.3 1 77 41 47 SER H H 9.485 0.020 1 78 41 47 SER N N 114.767 0.3 1 79 42 48 GLN H H 7.957 0.020 1 80 42 48 GLN N N 120.922 0.3 1 81 43 49 LEU H H 9.031 0.020 1 82 43 49 LEU N N 123.895 0.3 1 83 44 50 GLY H H 8.979 0.020 1 84 44 50 GLY N N 107.324 0.3 1 85 45 51 LEU H H 8.483 0.020 1 86 45 51 LEU N N 119.048 0.3 1 87 46 52 ARG H H 8.704 0.020 1 88 46 52 ARG N N 115.918 0.3 1 89 49 55 ALA H H 7.360 0.020 1 90 49 55 ALA N N 118.888 0.3 1 91 50 56 GLN H H 8.015 0.020 1 92 50 56 GLN N N 119.742 0.3 1 93 51 57 LEU H H 9.125 0.020 1 94 51 57 LEU N N 123.895 0.3 1 95 52 58 ARG H H 7.844 0.020 1 96 52 58 ARG N N 120.764 0.3 1 97 53 59 GLU H H 8.585 0.020 1 98 53 59 GLU N N 121.165 0.3 1 99 54 60 ARG H H 8.364 0.020 1 100 54 60 ARG N N 114.515 0.3 1 101 55 61 HIS H H 7.769 0.020 1 102 55 61 HIS N N 112.244 0.3 1 103 56 62 GLY H H 7.980 0.020 1 104 56 62 GLY N N 109.184 0.3 1 105 57 63 VAL H H 6.648 0.020 1 106 57 63 VAL N N 118.562 0.3 1 107 58 64 ASP H H 8.944 0.020 1 108 58 64 ASP N N 129.216 0.3 1 109 59 65 LEU H H 8.738 0.020 1 110 59 65 LEU N N 124.992 0.3 1 111 61 67 LEU H H 8.469 0.020 1 112 61 67 LEU N N 121.863 0.3 1 113 62 68 ARG H H 8.683 0.020 1 114 62 68 ARG N N 115.768 0.3 1 115 63 69 CYS H H 7.928 0.020 1 116 63 69 CYS N N 115.138 0.3 1 117 64 70 LEU H H 7.609 0.020 1 118 64 70 LEU N N 118.893 0.3 1 119 65 71 TYR H H 7.065 0.020 1 120 65 71 TYR N N 114.743 0.3 1 121 66 72 GLU H H 7.747 0.020 1 122 66 72 GLU N N 115.300 0.3 1 123 67 73 ALA H H 7.508 0.020 1 124 67 73 ALA N N 123.586 0.3 1 125 69 75 THR H H 7.509 0.020 1 126 69 75 THR N N 109.183 0.3 1 127 70 76 VAL H H 9.877 0.020 1 128 70 76 VAL N N 124.991 0.3 1 129 71 77 ALA H H 8.687 0.020 1 130 71 77 ALA N N 118.580 0.3 1 131 72 78 ARG H H 8.088 0.020 1 132 72 78 ARG N N 116.234 0.3 1 133 73 79 LEU H H 9.626 0.020 1 134 73 79 LEU N N 126.714 0.3 1 135 74 80 ALA H H 8.611 0.020 1 136 74 80 ALA N N 120.457 0.3 1 137 75 81 GLU H H 7.135 0.020 1 138 75 81 GLU N N 115.604 0.3 1 139 76 82 THR H H 7.904 0.020 1 140 76 82 THR N N 117.793 0.3 1 141 77 83 ILE H H 8.115 0.020 1 142 77 83 ILE N N 121.239 0.3 1 143 78 84 VAL H H 7.937 0.020 1 144 78 84 VAL N N 118.106 0.3 1 145 79 85 ARG H H 7.882 0.020 1 146 79 85 ARG N N 119.517 0.3 1 147 80 86 LEU H H 7.976 0.020 1 148 80 86 LEU N N 118.421 0.3 1 149 81 87 ALA H H 7.719 0.020 1 150 81 87 ALA N N 121.550 0.3 1 151 82 88 ALA H H 7.776 0.020 1 152 82 88 ALA N N 123.582 0.3 1 153 84 90 ALA H H 8.551 0.020 1 154 84 90 ALA N N 125.862 0.3 1 155 86 92 SER H H 8.606 0.020 1 156 86 92 SER N N 116.633 0.3 1 157 87 93 GLY H H 8.535 0.020 1 158 87 93 GLY N N 110.915 0.3 1 159 88 94 ASP H H 8.267 0.020 1 160 88 94 ASP N N 122.137 0.3 1 161 89 95 GLN H H 8.466 0.020 1 162 89 95 GLN N N 120.760 0.3 1 163 90 96 ASP H H 8.372 0.020 1 164 90 96 ASP N N 120.383 0.3 1 165 91 97 ASP H H 8.376 0.020 1 166 91 97 ASP N N 121.082 0.3 1 167 92 98 ALA H H 8.357 0.020 1 168 92 98 ALA N N 124.684 0.3 1 169 93 99 SER H H 8.364 0.020 1 170 93 99 SER N N 115.292 0.3 1 171 94 100 GLU H H 8.411 0.020 1 172 94 100 GLU N N 122.327 0.3 1 173 95 101 TYR H H 8.169 0.020 1 174 95 101 TYR N N 120.698 0.3 1 175 96 102 GLU H H 8.268 0.020 1 176 96 102 GLU N N 123.572 0.3 1 177 97 103 GLU H H 8.534 0.020 1 178 97 103 GLU N N 122.801 0.3 1 179 98 104 GLY H H 8.584 0.020 1 180 98 104 GLY N N 110.291 0.3 1 181 99 105 VAL H H 7.820 0.020 1 182 99 105 VAL N N 119.830 0.3 1 183 100 106 ILE H H 8.415 0.020 1 184 100 106 ILE N N 126.706 0.3 1 185 101 107 ARG H H 8.122 0.020 1 186 101 107 ARG N N 131.671 0.3 1 stop_ save_