data_27298 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; C8 bound E.coli GcvH backbone chemical shift assignments ; _BMRB_accession_number 27298 _BMRB_flat_file_name bmr27298.str _Entry_type original _Submission_date 2017-10-28 _Accession_date 2017-10-28 _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 Yadav Usha . . 2 Sundd Monica . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 120 "13C chemical shifts" 356 "15N chemical shifts" 120 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-03-28 update BMRB 'update entry citation' 2018-01-29 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27241 'E.coli GcvH backbone chemical shift assignments' stop_ _Original_release_date 2017-10-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone chemical shift assignments of the glycine cleavage complex H protein of Escherichia coli ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29335837 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yadav Usha . . 2 Sundd Monica . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 12 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 163 _Page_last 165 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'C8 Glycine cleavage complex H protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'C8 Glycine cleavage complex H protein' $C8_Glycine_cleavage_complex_H_protein 'Octanoyl chain' $entity_SXO stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Octanoyl chain is a ligand which covalently modifies Lysine at 64th position.' save_ ######################## # Monomeric polymers # ######################## save_C8_Glycine_cleavage_complex_H_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common C8_Glycine_cleavage_complex_H_protein _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 128 _Mol_residue_sequence ; SNVPAELKYSKEHEWLRKEA DGTYTVGITEHAQELLGDMV FVDLPEVGATVSAGDDCAVA ESVKAASDIYAPVSGEIVAV NDALSDSPELVNSEPYAGGW IFKIKASDESELESLLDATA YEALLEDE ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ASN 3 VAL 4 PRO 5 ALA 6 GLU 7 LEU 8 LYS 9 TYR 10 SER 11 LYS 12 GLU 13 HIS 14 GLU 15 TRP 16 LEU 17 ARG 18 LYS 19 GLU 20 ALA 21 ASP 22 GLY 23 THR 24 TYR 25 THR 26 VAL 27 GLY 28 ILE 29 THR 30 GLU 31 HIS 32 ALA 33 GLN 34 GLU 35 LEU 36 LEU 37 GLY 38 ASP 39 MET 40 VAL 41 PHE 42 VAL 43 ASP 44 LEU 45 PRO 46 GLU 47 VAL 48 GLY 49 ALA 50 THR 51 VAL 52 SER 53 ALA 54 GLY 55 ASP 56 ASP 57 CYS 58 ALA 59 VAL 60 ALA 61 GLU 62 SER 63 VAL 64 LYS 65 ALA 66 ALA 67 SER 68 ASP 69 ILE 70 TYR 71 ALA 72 PRO 73 VAL 74 SER 75 GLY 76 GLU 77 ILE 78 VAL 79 ALA 80 VAL 81 ASN 82 ASP 83 ALA 84 LEU 85 SER 86 ASP 87 SER 88 PRO 89 GLU 90 LEU 91 VAL 92 ASN 93 SER 94 GLU 95 PRO 96 TYR 97 ALA 98 GLY 99 GLY 100 TRP 101 ILE 102 PHE 103 LYS 104 ILE 105 LYS 106 ALA 107 SER 108 ASP 109 GLU 110 SER 111 GLU 112 LEU 113 GLU 114 SER 115 LEU 116 LEU 117 ASP 118 ALA 119 THR 120 ALA 121 TYR 122 GLU 123 ALA 124 LEU 125 LEU 126 GLU 127 ASP 128 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_SXO _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate' _BMRB_code SXO _PDB_code SXO _Molecular_mass 484.544 _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 O25 O25 O . 0 . ? P24 P24 P . 0 . ? O26 O26 O . 0 . ? O23 O23 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 . ? S1 S1 S . 0 . ? C1 C1 C . 0 . ? O1 O1 O . 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 . ? H28 H28 H . 0 . ? H28A H28A H . 0 . ? H30 H30 H . 0 . ? H30A H30A H . 0 . ? H30B H30B H . 0 . ? H31 H31 H . 0 . ? H31A H31A H . 0 . ? H31B H31B H . 0 . ? H32 H32 H . 0 . ? HO33 HO33 H . 0 . ? HN36 HN36 H . 0 . ? H37 H37 H . 0 . ? H37A H37A H . 0 . ? H38 H38 H . 0 . ? H38A H38A H . 0 . ? HN41 HN41 H . 0 . ? H42 H42 H . 0 . ? H42A H42A H . 0 . ? H43 H43 H . 0 . ? H43A H43A H . 0 . ? H2 H2 H . 0 . ? H2A H2A H . 0 . ? H3 H3 H . 0 . ? H3A H3A H . 0 . ? H4 H4 H . 0 . ? H4A H4A H . 0 . ? H5 H5 H . 0 . ? H5A H5A H . 0 . ? H6 H6 H . 0 . ? H6A H6A H . 0 . ? H7 H7 H . 0 . ? H7A H7A H . 0 . ? H8 H8 H . 0 . ? H8A H8A H . 0 . ? H8B H8B H . 0 . ? HO25 HO25 H . 0 . ? HO26 HO26 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 P24 O25 ? ? SING O25 HO25 ? ? DOUB O23 P24 ? ? SING P24 O27 ? ? SING P24 O26 ? ? SING O26 HO26 ? ? SING O27 C28 ? ? SING C28 H28A ? ? SING C28 C29 ? ? SING C28 H28 ? ? SING C31 C29 ? ? SING C29 C32 ? ? SING C29 C30 ? ? SING H30 C30 ? ? SING C30 H30B ? ? SING C30 H30A ? ? SING H31 C31 ? ? SING H31A C31 ? ? SING C31 H31B ? ? SING O33 C32 ? ? SING C32 C34 ? ? SING C32 H32 ? ? SING HO33 O33 ? ? DOUB O35 C34 ? ? SING C34 N36 ? ? SING N36 C37 ? ? SING N36 HN36 ? ? SING H37 C37 ? ? SING C37 H37A ? ? SING C37 C38 ? ? SING C39 C38 ? ? SING C38 H38A ? ? SING C38 H38 ? ? SING N41 C39 ? ? DOUB C39 O40 ? ? SING HN41 N41 ? ? SING C42 N41 ? ? SING C43 C42 ? ? SING H42 C42 ? ? SING C42 H42A ? ? SING S1 C43 ? ? SING H43A C43 ? ? SING C43 H43 ? ? SING C1 S1 ? ? SING C2 C1 ? ? DOUB C1 O1 ? ? SING C3 C2 ? ? SING H2 C2 ? ? SING C2 H2A ? ? SING H3A C3 ? ? SING H3 C3 ? ? SING C3 C4 ? ? SING C5 C4 ? ? SING C4 H4 ? ? SING C4 H4A ? ? SING H5A C5 ? ? SING H5 C5 ? ? SING C5 C6 ? ? SING H6 C6 ? ? SING C6 C7 ? ? SING C6 H6A ? ? SING C8 C7 ? ? SING C7 H7 ? ? SING C7 H7A ? ? SING H8A C8 ? ? SING H8 C8 ? ? SING C8 H8B ? ? 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 $C8_Glycine_cleavage_complex_H_protein 'E. coli' 562 Bacteria . 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 $C8_Glycine_cleavage_complex_H_protein 'recombinant technology' . Escherichia coli . pET28a 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 $C8_Glycine_cleavage_complex_H_protein 300 uM '[U-99% 13C; U-99% 15N]' 'Tris HCl Buffer' 50 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . 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_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.8 . pH pressure 1 . atm temperature 293 . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' 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 'C8 Glycine cleavage complex H protein' _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 SER H H 8.283 0.020 1 2 1 1 SER C C 174.024 0.3 1 3 1 1 SER CA C 58.182 0.3 1 4 1 1 SER CB C 64.362 0.3 1 5 1 1 SER N N 117.914 0.3 1 6 2 2 ASN H H 8.525 0.020 1 7 2 2 ASN C C 175.519 0.3 1 8 2 2 ASN CA C 54.013 0.3 1 9 2 2 ASN CB C 39.381 0.3 1 10 2 2 ASN N N 121.194 0.3 1 11 3 3 VAL H H 8.553 0.020 1 12 3 3 VAL C C 179.484 0.3 1 13 3 3 VAL CA C 59.669 0.3 1 14 3 3 VAL N N 126.744 0.3 1 15 4 4 PRO C C 179.615 0.3 1 16 4 4 PRO CA C 64.030 0.3 1 17 4 4 PRO CB C 31.826 0.3 1 18 5 5 ALA H H 8.562 0.020 1 19 5 5 ALA C C 179.474 0.3 1 20 5 5 ALA CA C 54.768 0.3 1 21 5 5 ALA CB C 19.081 0.3 1 22 5 5 ALA N N 127.553 0.3 1 23 6 6 GLU H H 9.500 0.020 1 24 6 6 GLU C C 176.557 0.3 1 25 6 6 GLU CA C 57.354 0.3 1 26 6 6 GLU CB C 28.645 0.3 1 27 6 6 GLU N N 116.903 0.3 1 28 7 7 LEU H H 6.506 0.020 1 29 7 7 LEU C C 175.594 0.3 1 30 7 7 LEU CA C 54.318 0.3 1 31 7 7 LEU CB C 41.487 0.3 1 32 7 7 LEU N N 120.237 0.3 1 33 8 8 LYS H H 7.722 0.020 1 34 8 8 LYS C C 175.357 0.3 1 35 8 8 LYS CA C 54.141 0.3 1 36 8 8 LYS CB C 35.544 0.3 1 37 8 8 LYS N N 116.714 0.3 1 38 9 9 TYR H H 9.139 0.020 1 39 9 9 TYR C C 175.028 0.3 1 40 9 9 TYR CA C 57.681 0.3 1 41 9 9 TYR CB C 43.425 0.3 1 42 9 9 TYR N N 117.160 0.3 1 43 10 10 SER H H 9.103 0.020 1 44 10 10 SER C C 175.724 0.3 1 45 10 10 SER CA C 54.682 0.3 1 46 10 10 SER CB C 68.192 0.3 1 47 10 10 SER N N 116.793 0.3 1 48 11 11 LYS H H 8.946 0.020 1 49 11 11 LYS C C 175.566 0.3 1 50 11 11 LYS CA C 57.806 0.3 1 51 11 11 LYS CB C 31.462 0.3 1 52 11 11 LYS N N 119.265 0.3 1 53 12 12 GLU H H 7.393 0.020 1 54 12 12 GLU C C 180.016 0.3 1 55 12 12 GLU CA C 55.967 0.3 1 56 12 12 GLU N N 116.797 0.3 1 57 13 13 HIS C C 177.054 0.3 1 58 13 13 HIS CA C 54.816 0.3 1 59 13 13 HIS CB C 31.786 0.3 1 60 14 14 GLU H H 8.302 0.020 1 61 14 14 GLU C C 175.087 0.3 1 62 14 14 GLU CA C 57.311 0.3 1 63 14 14 GLU N N 121.183 0.3 1 64 15 15 TRP H H 8.127 0.020 1 65 15 15 TRP C C 174.480 0.3 1 66 15 15 TRP CA C 53.197 0.3 1 67 15 15 TRP CB C 34.886 0.3 1 68 15 15 TRP N N 116.937 0.3 1 69 16 16 LEU H H 8.808 0.020 1 70 16 16 LEU C C 176.331 0.3 1 71 16 16 LEU CA C 54.798 0.3 1 72 16 16 LEU CB C 46.434 0.3 1 73 16 16 LEU N N 116.993 0.3 1 74 17 17 ARG H H 9.646 0.020 1 75 17 17 ARG C C 174.945 0.3 1 76 17 17 ARG CA C 54.567 0.3 1 77 17 17 ARG CB C 36.089 0.3 1 78 17 17 ARG N N 126.741 0.3 1 79 18 18 LYS H H 8.446 0.020 1 80 18 18 LYS C C 176.265 0.3 1 81 18 18 LYS CA C 57.540 0.3 1 82 18 18 LYS CB C 32.781 0.3 1 83 18 18 LYS N N 129.606 0.3 1 84 19 19 GLU H H 8.692 0.020 1 85 19 19 GLU C C 178.959 0.3 1 86 19 19 GLU CA C 54.432 0.3 1 87 19 19 GLU N N 128.278 0.3 1 88 20 20 ALA H H 8.995 0.020 1 89 20 20 ALA C C 178.360 0.3 1 90 20 20 ALA CA C 54.659 0.3 1 91 20 20 ALA CB C 17.945 0.3 1 92 20 20 ALA N N 124.706 0.3 1 93 21 21 ASP H H 7.584 0.020 1 94 21 21 ASP C C 177.395 0.3 1 95 21 21 ASP CA C 53.090 0.3 1 96 21 21 ASP CB C 39.744 0.3 1 97 21 21 ASP N N 114.811 0.3 1 98 22 22 GLY H H 7.929 0.020 1 99 22 22 GLY C C 174.799 0.3 1 100 22 22 GLY CA C 45.500 0.3 1 101 22 22 GLY N N 108.123 0.3 1 102 23 23 THR H H 7.540 0.020 1 103 23 23 THR C C 171.625 0.3 1 104 23 23 THR CA C 62.290 0.3 1 105 23 23 THR CB C 71.122 0.3 1 106 23 23 THR N N 113.039 0.3 1 107 24 24 TYR H H 8.787 0.020 1 108 24 24 TYR C C 176.153 0.3 1 109 24 24 TYR CA C 56.934 0.3 1 110 24 24 TYR CB C 41.239 0.3 1 111 24 24 TYR N N 116.103 0.3 1 112 25 25 THR H H 9.171 0.020 1 113 25 25 THR C C 172.526 0.3 1 114 25 25 THR CA C 63.536 0.3 1 115 25 25 THR CB C 68.557 0.3 1 116 25 25 THR N N 123.373 0.3 1 117 26 26 VAL H H 8.722 0.020 1 118 26 26 VAL C C 175.045 0.3 1 119 26 26 VAL CA C 59.550 0.3 1 120 26 26 VAL N N 126.251 0.3 1 121 27 27 GLY H H 6.027 0.020 1 122 27 27 GLY C C 172.004 0.3 1 123 27 27 GLY CA C 44.314 0.3 1 124 27 27 GLY N N 114.301 0.3 1 125 28 28 ILE H H 9.507 0.020 1 126 28 28 ILE C C 175.419 0.3 1 127 28 28 ILE CA C 59.661 0.3 1 128 28 28 ILE N N 113.583 0.3 1 129 29 29 THR H H 7.812 0.020 1 130 29 29 THR C C 174.640 0.3 1 131 29 29 THR CA C 61.549 0.3 1 132 29 29 THR CB C 71.901 0.3 1 133 29 29 THR N N 107.148 0.3 1 134 30 30 GLU H H 7.570 0.020 1 135 30 30 GLU C C 178.515 0.3 1 136 30 30 GLU CA C 60.115 0.3 1 137 30 30 GLU CB C 29.747 0.3 1 138 30 30 GLU N N 117.939 0.3 1 139 31 31 HIS H H 8.549 0.020 1 140 31 31 HIS C C 176.308 0.3 1 141 31 31 HIS CA C 59.281 0.3 1 142 31 31 HIS CB C 31.040 0.3 1 143 31 31 HIS N N 118.813 0.3 1 144 32 32 ALA H H 7.353 0.020 1 145 32 32 ALA C C 180.066 0.3 1 146 32 32 ALA CA C 55.541 0.3 1 147 32 32 ALA CB C 19.325 0.3 1 148 32 32 ALA N N 119.650 0.3 1 149 33 33 GLN H H 8.155 0.020 1 150 33 33 GLN C C 176.561 0.3 1 151 33 33 GLN CA C 59.066 0.3 1 152 33 33 GLN CB C 25.054 0.3 1 153 33 33 GLN N N 114.551 0.3 1 154 34 34 GLU H H 7.579 0.020 1 155 34 34 GLU C C 178.972 0.3 1 156 34 34 GLU CA C 59.058 0.3 1 157 34 34 GLU CB C 29.182 0.3 1 158 34 34 GLU N N 123.378 0.3 1 159 35 35 LEU H H 7.352 0.020 1 160 35 35 LEU C C 179.942 0.3 1 161 35 35 LEU CA C 57.446 0.3 1 162 35 35 LEU CB C 42.487 0.3 1 163 35 35 LEU N N 118.639 0.3 1 164 36 36 LEU H H 7.647 0.020 1 165 36 36 LEU C C 178.742 0.3 1 166 36 36 LEU CA C 57.749 0.3 1 167 36 36 LEU CB C 43.053 0.3 1 168 36 36 LEU N N 119.491 0.3 1 169 37 37 GLY H H 7.817 0.020 1 170 37 37 GLY C C 173.718 0.3 1 171 37 37 GLY CA C 43.928 0.3 1 172 37 37 GLY N N 107.636 0.3 1 173 38 38 ASP H H 7.857 0.020 1 174 38 38 ASP C C 176.782 0.3 1 175 38 38 ASP CA C 56.182 0.3 1 176 38 38 ASP CB C 41.001 0.3 1 177 38 38 ASP N N 117.931 0.3 1 178 39 39 MET H H 9.160 0.020 1 179 39 39 MET C C 176.893 0.3 1 180 39 39 MET CA C 54.909 0.3 1 181 39 39 MET CB C 31.945 0.3 1 182 39 39 MET N N 126.239 0.3 1 183 40 40 VAL H H 9.286 0.020 1 184 40 40 VAL C C 176.411 0.3 1 185 40 40 VAL CA C 62.370 0.3 1 186 40 40 VAL CB C 33.701 0.3 1 187 40 40 VAL N N 118.808 0.3 1 188 41 41 PHE H H 8.217 0.020 1 189 41 41 PHE C C 172.396 0.3 1 190 41 41 PHE CA C 57.820 0.3 1 191 41 41 PHE CB C 42.059 0.3 1 192 41 41 PHE N N 122.213 0.3 1 193 42 42 VAL H H 8.009 0.020 1 194 42 42 VAL C C 172.669 0.3 1 195 42 42 VAL CA C 60.843 0.3 1 196 42 42 VAL CB C 33.932 0.3 1 197 42 42 VAL N N 126.925 0.3 1 198 43 43 ASP H H 8.746 0.020 1 199 43 43 ASP C C 175.852 0.3 1 200 43 43 ASP CA C 52.806 0.3 1 201 43 43 ASP CB C 42.889 0.3 1 202 43 43 ASP N N 128.080 0.3 1 203 44 44 LEU H H 7.796 0.020 1 204 44 44 LEU C C 175.480 0.3 1 205 44 44 LEU CA C 52.354 0.3 1 206 44 44 LEU N N 125.023 0.3 1 207 45 45 PRO C C 174.256 0.3 1 208 45 45 PRO CA C 61.973 0.3 1 209 45 45 PRO CB C 31.471 0.3 1 210 46 46 GLU H H 8.103 0.020 1 211 46 46 GLU C C 176.505 0.3 1 212 46 46 GLU CA C 55.659 0.3 1 213 46 46 GLU CB C 30.718 0.3 1 214 46 46 GLU N N 118.769 0.3 1 215 47 47 VAL H H 8.350 0.020 1 216 47 47 VAL C C 177.639 0.3 1 217 47 47 VAL CA C 65.761 0.3 1 218 47 47 VAL CB C 30.678 0.3 1 219 47 47 VAL N N 125.247 0.3 1 220 48 48 GLY H H 9.006 0.020 1 221 48 48 GLY C C 174.390 0.3 1 222 48 48 GLY CA C 44.641 0.3 1 223 48 48 GLY N N 117.904 0.3 1 224 49 49 ALA H H 7.686 0.020 1 225 49 49 ALA C C 176.939 0.3 1 226 49 49 ALA CA C 52.901 0.3 1 227 49 49 ALA CB C 19.002 0.3 1 228 49 49 ALA N N 124.041 0.3 1 229 50 50 THR H H 8.352 0.020 1 230 50 50 THR C C 174.967 0.3 1 231 50 50 THR CA C 62.017 0.3 1 232 50 50 THR CB C 69.891 0.3 1 233 50 50 THR N N 116.841 0.3 1 234 51 51 VAL H H 9.130 0.020 1 235 51 51 VAL C C 175.912 0.3 1 236 51 51 VAL CA C 59.094 0.3 1 237 51 51 VAL CB C 35.676 0.3 1 238 51 51 VAL N N 119.144 0.3 1 239 52 52 SER H H 8.864 0.020 1 240 52 52 SER C C 173.300 0.3 1 241 52 52 SER CA C 57.380 0.3 1 242 52 52 SER CB C 64.546 0.3 1 243 52 52 SER N N 120.960 0.3 1 244 53 53 ALA H H 8.214 0.020 1 245 53 53 ALA C C 178.602 0.3 1 246 53 53 ALA CA C 53.709 0.3 1 247 53 53 ALA CB C 17.533 0.3 1 248 53 53 ALA N N 127.532 0.3 1 249 54 54 GLY H H 9.335 0.020 1 250 54 54 GLY C C 174.659 0.3 1 251 54 54 GLY CA C 44.760 0.3 1 252 54 54 GLY N N 113.401 0.3 1 253 55 55 ASP H H 8.391 0.020 1 254 55 55 ASP C C 176.799 0.3 1 255 55 55 ASP CA C 55.425 0.3 1 256 55 55 ASP CB C 41.156 0.3 1 257 55 55 ASP N N 122.205 0.3 1 258 56 56 ASP H H 9.007 0.020 1 259 56 56 ASP C C 175.968 0.3 1 260 56 56 ASP CA C 55.164 0.3 1 261 56 56 ASP CB C 39.169 0.3 1 262 56 56 ASP N N 120.930 0.3 1 263 57 57 CYS H H 8.704 0.020 1 264 57 57 CYS C C 172.012 0.3 1 265 57 57 CYS CA C 59.218 0.3 1 266 57 57 CYS CB C 29.580 0.3 1 267 57 57 CYS N N 119.374 0.3 1 268 58 58 ALA H H 8.022 0.020 1 269 58 58 ALA C C 175.662 0.3 1 270 58 58 ALA CA C 51.000 0.3 1 271 58 58 ALA CB C 22.282 0.3 1 272 58 58 ALA N N 122.541 0.3 1 273 59 59 VAL H H 8.111 0.020 1 274 59 59 VAL C C 173.930 0.3 1 275 59 59 VAL CA C 62.277 0.3 1 276 59 59 VAL CB C 36.280 0.3 1 277 59 59 VAL N N 120.792 0.3 1 278 60 60 ALA H H 8.749 0.020 1 279 60 60 ALA C C 174.351 0.3 1 280 60 60 ALA CA C 50.987 0.3 1 281 60 60 ALA CB C 19.429 0.3 1 282 60 60 ALA N N 129.781 0.3 1 283 61 61 GLU H H 9.170 0.020 1 284 61 61 GLU C C 174.452 0.3 1 285 61 61 GLU CA C 55.536 0.3 1 286 61 61 GLU CB C 31.723 0.3 1 287 61 61 GLU N N 125.176 0.3 1 288 62 62 SER H H 9.392 0.020 1 289 62 62 SER C C 174.915 0.3 1 290 62 62 SER CA C 55.830 0.3 1 291 62 62 SER CB C 69.079 0.3 1 292 62 62 SER N N 125.913 0.3 1 293 63 63 VAL H H 8.487 0.020 1 294 63 63 VAL C C 176.383 0.3 1 295 63 63 VAL CA C 64.346 0.3 1 296 63 63 VAL CB C 31.592 0.3 1 297 63 63 VAL N N 113.592 0.3 1 298 64 64 LYS H H 7.996 0.020 1 299 64 64 LYS C C 175.976 0.3 1 300 64 64 LYS CA C 57.310 0.3 1 301 64 64 LYS CB C 34.797 0.3 1 302 64 64 LYS N N 118.821 0.3 1 303 65 65 ALA H H 7.694 0.020 1 304 65 65 ALA C C 173.998 0.3 1 305 65 65 ALA CA C 52.264 0.3 1 306 65 65 ALA CB C 22.282 0.3 1 307 65 65 ALA N N 122.011 0.3 1 308 66 66 ALA H H 8.114 0.020 1 309 66 66 ALA C C 176.927 0.3 1 310 66 66 ALA CA C 51.256 0.3 1 311 66 66 ALA CB C 20.362 0.3 1 312 66 66 ALA N N 121.325 0.3 1 313 67 67 SER H H 8.898 0.020 1 314 67 67 SER C C 173.604 0.3 1 315 67 67 SER CA C 57.670 0.3 1 316 67 67 SER CB C 66.137 0.3 1 317 67 67 SER N N 118.540 0.3 1 318 68 68 ASP H H 8.282 0.020 1 319 68 68 ASP C C 174.364 0.3 1 320 68 68 ASP CA C 56.242 0.3 1 321 68 68 ASP CB C 41.788 0.3 1 322 68 68 ASP N N 127.075 0.3 1 323 69 69 ILE H H 8.220 0.020 1 324 69 69 ILE C C 172.422 0.3 1 325 69 69 ILE N N 123.330 0.3 1 326 72 72 PRO C C 175.202 0.3 1 327 72 72 PRO CA C 64.266 0.3 1 328 72 72 PRO CB C 32.089 0.3 1 329 73 73 VAL H H 6.782 0.020 1 330 73 73 VAL C C 172.941 0.3 1 331 73 73 VAL CA C 57.783 0.3 1 332 73 73 VAL CB C 34.997 0.3 1 333 73 73 VAL N N 104.024 0.3 1 334 74 74 SER H H 10.611 0.020 1 335 74 74 SER C C 175.645 0.3 1 336 74 74 SER CA C 57.865 0.3 1 337 74 74 SER CB C 62.884 0.3 1 338 74 74 SER N N 116.548 0.3 1 339 75 75 GLY H H 8.952 0.020 1 340 75 75 GLY C C 170.371 0.3 1 341 75 75 GLY CA C 46.304 0.3 1 342 75 75 GLY N N 112.216 0.3 1 343 76 76 GLU H H 7.904 0.020 1 344 76 76 GLU C C 176.304 0.3 1 345 76 76 GLU CA C 53.766 0.3 1 346 76 76 GLU CB C 33.471 0.3 1 347 76 76 GLU N N 120.974 0.3 1 348 77 77 ILE H H 9.116 0.020 1 349 77 77 ILE C C 177.382 0.3 1 350 77 77 ILE CA C 60.783 0.3 1 351 77 77 ILE CB C 35.439 0.3 1 352 77 77 ILE N N 127.489 0.3 1 353 78 78 VAL H H 8.604 0.020 1 354 78 78 VAL C C 176.004 0.3 1 355 78 78 VAL CA C 62.070 0.3 1 356 78 78 VAL CB C 32.852 0.3 1 357 78 78 VAL N N 123.994 0.3 1 358 79 79 ALA H H 7.814 0.020 1 359 79 79 ALA C C 175.539 0.3 1 360 79 79 ALA CA C 52.806 0.3 1 361 79 79 ALA CB C 22.372 0.3 1 362 79 79 ALA N N 121.305 0.3 1 363 80 80 VAL H H 8.991 0.020 1 364 80 80 VAL C C 174.193 0.3 1 365 80 80 VAL CA C 59.736 0.3 1 366 80 80 VAL CB C 36.050 0.3 1 367 80 80 VAL N N 113.483 0.3 1 368 81 81 ASN H H 7.203 0.020 1 369 81 81 ASN C C 175.112 0.3 1 370 81 81 ASN CA C 51.271 0.3 1 371 81 81 ASN CB C 34.508 0.3 1 372 81 81 ASN N N 119.372 0.3 1 373 82 82 ASP H H 7.708 0.020 1 374 82 82 ASP C C 178.001 0.3 1 375 82 82 ASP CA C 56.689 0.3 1 376 82 82 ASP CB C 40.976 0.3 1 377 82 82 ASP N N 123.835 0.3 1 378 83 83 ALA H H 7.544 0.020 1 379 83 83 ALA C C 180.287 0.3 1 380 83 83 ALA CA C 54.673 0.3 1 381 83 83 ALA CB C 17.931 0.3 1 382 83 83 ALA N N 122.236 0.3 1 383 84 84 LEU H H 7.584 0.020 1 384 84 84 LEU C C 177.951 0.3 1 385 84 84 LEU CA C 56.171 0.3 1 386 84 84 LEU CB C 41.117 0.3 1 387 84 84 LEU N N 114.093 0.3 1 388 85 85 SER H H 7.453 0.020 1 389 85 85 SER C C 174.997 0.3 1 390 85 85 SER CA C 60.753 0.3 1 391 85 85 SER CB C 62.349 0.3 1 392 85 85 SER N N 114.187 0.3 1 393 86 86 ASP H H 7.188 0.020 1 394 86 86 ASP C C 176.793 0.3 1 395 86 86 ASP CA C 55.510 0.3 1 396 86 86 ASP CB C 42.872 0.3 1 397 86 86 ASP N N 117.740 0.3 1 398 87 87 SER H H 7.848 0.020 1 399 87 87 SER C C 176.916 0.3 1 400 87 87 SER CA C 54.431 0.3 1 401 87 87 SER N N 114.014 0.3 1 402 88 88 PRO C C 176.473 0.3 1 403 88 88 PRO CA C 65.503 0.3 1 404 88 88 PRO CB C 30.526 0.3 1 405 89 89 GLU H H 9.595 0.020 1 406 89 89 GLU C C 177.994 0.3 1 407 89 89 GLU CA C 58.689 0.3 1 408 89 89 GLU CB C 27.254 0.3 1 409 89 89 GLU N N 117.830 0.3 1 410 90 90 LEU H H 7.731 0.020 1 411 90 90 LEU C C 179.320 0.3 1 412 90 90 LEU CA C 57.682 0.3 1 413 90 90 LEU CB C 42.511 0.3 1 414 90 90 LEU N N 125.899 0.3 1 415 91 91 VAL H H 7.708 0.020 1 416 91 91 VAL C C 175.385 0.3 1 417 91 91 VAL CA C 66.840 0.3 1 418 91 91 VAL CB C 31.640 0.3 1 419 91 91 VAL N N 117.269 0.3 1 420 92 92 ASN H H 6.801 0.020 1 421 92 92 ASN C C 177.104 0.3 1 422 92 92 ASN CA C 56.147 0.3 1 423 92 92 ASN CB C 41.484 0.3 1 424 92 92 ASN N N 108.920 0.3 1 425 93 93 SER H H 8.145 0.020 1 426 93 93 SER C C 176.208 0.3 1 427 93 93 SER CA C 60.175 0.3 1 428 93 93 SER CB C 63.643 0.3 1 429 93 93 SER N N 112.617 0.3 1 430 94 94 GLU H H 8.283 0.020 1 431 94 94 GLU C C 174.656 0.3 1 432 94 94 GLU CA C 53.889 0.3 1 433 94 94 GLU N N 120.988 0.3 1 434 95 95 PRO C C 177.970 0.3 1 435 95 95 PRO CA C 66.081 0.3 1 436 95 95 PRO CB C 30.233 0.3 1 437 96 96 TYR H H 7.936 0.020 1 438 96 96 TYR C C 175.829 0.3 1 439 96 96 TYR CA C 57.775 0.3 1 440 96 96 TYR CB C 38.309 0.3 1 441 96 96 TYR N N 110.877 0.3 1 442 97 97 ALA H H 7.750 0.020 1 443 97 97 ALA C C 177.088 0.3 1 444 97 97 ALA CA C 51.181 0.3 1 445 97 97 ALA CB C 19.275 0.3 1 446 97 97 ALA N N 126.549 0.3 1 447 98 98 GLY H H 9.582 0.020 1 448 98 98 GLY C C 172.313 0.3 1 449 98 98 GLY CA C 47.621 0.3 1 450 98 98 GLY N N 114.805 0.3 1 451 99 99 GLY H H 8.527 0.020 1 452 99 99 GLY C C 172.995 0.3 1 453 99 99 GLY CA C 45.099 0.3 1 454 99 99 GLY N N 107.239 0.3 1 455 100 100 TRP H H 7.133 0.020 1 456 100 100 TRP C C 172.236 0.3 1 457 100 100 TRP CA C 57.569 0.3 1 458 100 100 TRP CB C 28.157 0.3 1 459 100 100 TRP N N 117.344 0.3 1 460 101 101 ILE H H 8.703 0.020 1 461 101 101 ILE C C 175.008 0.3 1 462 101 101 ILE CA C 63.863 0.3 1 463 101 101 ILE CB C 39.230 0.3 1 464 101 101 ILE N N 116.028 0.3 1 465 102 102 PHE H H 7.678 0.020 1 466 102 102 PHE C C 171.691 0.3 1 467 102 102 PHE CA C 56.092 0.3 1 468 102 102 PHE CB C 41.337 0.3 1 469 102 102 PHE N N 111.740 0.3 1 470 103 103 LYS H H 9.021 0.020 1 471 103 103 LYS C C 175.947 0.3 1 472 103 103 LYS CA C 55.072 0.3 1 473 103 103 LYS CB C 36.708 0.3 1 474 103 103 LYS N N 119.734 0.3 1 475 104 104 ILE H H 9.822 0.020 1 476 104 104 ILE C C 172.701 0.3 1 477 104 104 ILE CA C 58.770 0.3 1 478 104 104 ILE CB C 44.875 0.3 1 479 104 104 ILE N N 124.259 0.3 1 480 105 105 LYS H H 9.055 0.020 1 481 105 105 LYS C C 176.331 0.3 1 482 105 105 LYS CA C 54.336 0.3 1 483 105 105 LYS CB C 33.299 0.3 1 484 105 105 LYS N N 129.436 0.3 1 485 106 106 ALA H H 9.137 0.020 1 486 106 106 ALA C C 178.021 0.3 1 487 106 106 ALA CA C 52.736 0.3 1 488 106 106 ALA CB C 18.941 0.3 1 489 106 106 ALA N N 135.198 0.3 1 490 107 107 SER H H 8.235 0.020 1 491 107 107 SER C C 175.402 0.3 1 492 107 107 SER CA C 59.085 0.3 1 493 107 107 SER CB C 64.817 0.3 1 494 107 107 SER N N 118.018 0.3 1 495 108 108 ASP H H 9.884 0.020 1 496 108 108 ASP C C 176.193 0.3 1 497 108 108 ASP CA C 53.606 0.3 1 498 108 108 ASP CB C 40.940 0.3 1 499 108 108 ASP N N 126.147 0.3 1 500 109 109 GLU H H 9.061 0.020 1 501 109 109 GLU C C 178.951 0.3 1 502 109 109 GLU CA C 59.426 0.3 1 503 109 109 GLU CB C 29.055 0.3 1 504 109 109 GLU N N 124.078 0.3 1 505 110 110 SER H H 8.422 0.020 1 506 110 110 SER C C 177.835 0.3 1 507 110 110 SER CA C 62.479 0.3 1 508 110 110 SER N N 119.192 0.3 1 509 111 111 GLU H H 7.913 0.020 1 510 111 111 GLU C C 179.697 0.3 1 511 111 111 GLU CA C 58.134 0.3 1 512 111 111 GLU CB C 30.616 0.3 1 513 111 111 GLU N N 122.583 0.3 1 514 112 112 LEU H H 7.435 0.020 1 515 112 112 LEU C C 179.681 0.3 1 516 112 112 LEU CA C 57.769 0.3 1 517 112 112 LEU CB C 41.242 0.3 1 518 112 112 LEU N N 118.807 0.3 1 519 113 113 GLU H H 7.370 0.020 1 520 113 113 GLU C C 177.240 0.3 1 521 113 113 GLU CA C 58.262 0.3 1 522 113 113 GLU CB C 29.209 0.3 1 523 113 113 GLU N N 117.218 0.3 1 524 114 114 SER H H 7.235 0.020 1 525 114 114 SER C C 174.703 0.3 1 526 114 114 SER CA C 59.176 0.3 1 527 114 114 SER CB C 64.038 0.3 1 528 114 114 SER N N 111.872 0.3 1 529 115 115 LEU H H 7.008 0.020 1 530 115 115 LEU C C 175.991 0.3 1 531 115 115 LEU CA C 54.555 0.3 1 532 115 115 LEU CB C 42.327 0.3 1 533 115 115 LEU N N 122.043 0.3 1 534 116 116 LEU H H 9.283 0.020 1 535 116 116 LEU C C 177.755 0.3 1 536 116 116 LEU CA C 55.177 0.3 1 537 116 116 LEU CB C 43.243 0.3 1 538 116 116 LEU N N 121.873 0.3 1 539 117 117 ASP H H 8.009 0.020 1 540 117 117 ASP C C 176.117 0.3 1 541 117 117 ASP CA C 52.383 0.3 1 542 117 117 ASP CB C 41.471 0.3 1 543 117 117 ASP N N 119.301 0.3 1 544 118 118 ALA H H 8.992 0.020 1 545 118 118 ALA C C 179.548 0.3 1 546 118 118 ALA CA C 56.057 0.3 1 547 118 118 ALA CB C 19.624 0.3 1 548 118 118 ALA N N 122.099 0.3 1 549 119 119 THR H H 7.870 0.020 1 550 119 119 THR C C 177.129 0.3 1 551 119 119 THR CA C 66.421 0.3 1 552 119 119 THR CB C 68.790 0.3 1 553 119 119 THR N N 113.024 0.3 1 554 120 120 ALA H H 8.077 0.020 1 555 120 120 ALA C C 180.632 0.3 1 556 120 120 ALA CA C 54.541 0.3 1 557 120 120 ALA CB C 19.031 0.3 1 558 120 120 ALA N N 125.940 0.3 1 559 121 121 TYR H H 8.706 0.020 1 560 121 121 TYR C C 176.916 0.3 1 561 121 121 TYR CA C 62.429 0.3 1 562 121 121 TYR CB C 38.343 0.3 1 563 121 121 TYR N N 123.337 0.3 1 564 122 122 GLU H H 8.414 0.020 1 565 122 122 GLU C C 179.536 0.3 1 566 122 122 GLU CA C 60.476 0.3 1 567 122 122 GLU CB C 29.313 0.3 1 568 122 122 GLU N N 118.178 0.3 1 569 123 123 ALA H H 7.372 0.020 1 570 123 123 ALA C C 180.257 0.3 1 571 123 123 ALA CA C 54.644 0.3 1 572 123 123 ALA CB C 17.566 0.3 1 573 123 123 ALA N N 119.915 0.3 1 574 124 124 LEU H H 7.530 0.020 1 575 124 124 LEU C C 179.681 0.3 1 576 124 124 LEU CA C 58.218 0.3 1 577 124 124 LEU CB C 41.246 0.3 1 578 124 124 LEU N N 121.630 0.3 1 579 125 125 LEU H H 7.352 0.020 1 580 125 125 LEU C C 179.043 0.3 1 581 125 125 LEU CA C 56.538 0.3 1 582 125 125 LEU CB C 41.246 0.3 1 583 125 125 LEU N N 117.834 0.3 1 584 126 126 GLU H H 7.366 0.020 1 585 126 126 GLU C C 176.847 0.3 1 586 126 126 GLU CA C 57.457 0.3 1 587 126 126 GLU CB C 29.958 0.3 1 588 126 126 GLU N N 118.817 0.3 1 589 127 127 ASP H H 7.731 0.020 1 590 127 127 ASP C C 175.664 0.3 1 591 127 127 ASP CA C 54.692 0.3 1 592 127 127 ASP CB C 41.424 0.3 1 593 127 127 ASP N N 120.683 0.3 1 594 128 128 GLU H H 7.603 0.020 1 595 128 128 GLU CA C 58.134 0.3 1 596 128 128 GLU N N 126.267 0.3 1 stop_ save_