data_27136 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for T94T variant of human liver FABP in complex with glycocholic acid ; _BMRB_accession_number 27136 _BMRB_flat_file_name bmr27136.str _Entry_type original _Submission_date 2017-06-12 _Accession_date 2017-06-12 _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 D'Onofrio Mariapina . . 2 Barracchia 'Carlo Giorgio' . . 3 Bortot Andrea . . 4 Munari Francesca . . 5 Zanzoni Serena . . 6 Assfalg Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 126 "13C chemical shifts" 233 "15N chemical shifts" 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-10-05 update BMRB 'update entry citation' 2017-07-06 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27129 'T94T variant of human liver FABP, apo form' stop_ _Original_release_date 2017-06-13 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Molecular differences between human liver fatty acid binding protein and its T94A variant in their unbound and lipid-bound states ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28668637 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 D'Onofrio Mariapina . . 2 Barracchia 'Carlo Giorgio' . . 3 Bortot Andrea . . 4 Munari Francesca . . 5 Zanzoni Serena . . 6 Assfalg Michael . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_name_full 'Biochimica et biophysica acta' _Journal_volume 1865 _Journal_issue 9 _Journal_ISSN 0006-3002 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1152 _Page_last 1159 _Year 2017 _Details . loop_ _Keyword GCA 'T94T variant' 'fatty acid carrier' 'lipid binding protein' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name hL-FABP:GCA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hL-FABP $hL-FABP_T94T_variant GCA $entity_GCH 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_hL-FABP_T94T_variant _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hL-FABP_T94T_variant _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 135 _Mol_residue_sequence ; MRGSMSFSGKYQLQSQENFE AFMKAIGLPEELIQKGKDIK GVSEIVQNGKHFKFTITAGS KVIQNEFTVGEECELETMTG EKVKTVVQLEGDNKLVTTFK NIKSVTELNGDIITNTMTLG DIVFKRISKRILVPR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 MET 2 -2 ARG 3 -1 GLY 4 0 SER 5 1 MET 6 2 SER 7 3 PHE 8 4 SER 9 5 GLY 10 6 LYS 11 7 TYR 12 8 GLN 13 9 LEU 14 10 GLN 15 11 SER 16 12 GLN 17 13 GLU 18 14 ASN 19 15 PHE 20 16 GLU 21 17 ALA 22 18 PHE 23 19 MET 24 20 LYS 25 21 ALA 26 22 ILE 27 23 GLY 28 24 LEU 29 25 PRO 30 26 GLU 31 27 GLU 32 28 LEU 33 29 ILE 34 30 GLN 35 31 LYS 36 32 GLY 37 33 LYS 38 34 ASP 39 35 ILE 40 36 LYS 41 37 GLY 42 38 VAL 43 39 SER 44 40 GLU 45 41 ILE 46 42 VAL 47 43 GLN 48 44 ASN 49 45 GLY 50 46 LYS 51 47 HIS 52 48 PHE 53 49 LYS 54 50 PHE 55 51 THR 56 52 ILE 57 53 THR 58 54 ALA 59 55 GLY 60 56 SER 61 57 LYS 62 58 VAL 63 59 ILE 64 60 GLN 65 61 ASN 66 62 GLU 67 63 PHE 68 64 THR 69 65 VAL 70 66 GLY 71 67 GLU 72 68 GLU 73 69 CYS 74 70 GLU 75 71 LEU 76 72 GLU 77 73 THR 78 74 MET 79 75 THR 80 76 GLY 81 77 GLU 82 78 LYS 83 79 VAL 84 80 LYS 85 81 THR 86 82 VAL 87 83 VAL 88 84 GLN 89 85 LEU 90 86 GLU 91 87 GLY 92 88 ASP 93 89 ASN 94 90 LYS 95 91 LEU 96 92 VAL 97 93 THR 98 94 THR 99 95 PHE 100 96 LYS 101 97 ASN 102 98 ILE 103 99 LYS 104 100 SER 105 101 VAL 106 102 THR 107 103 GLU 108 104 LEU 109 105 ASN 110 106 GLY 111 107 ASP 112 108 ILE 113 109 ILE 114 110 THR 115 111 ASN 116 112 THR 117 113 MET 118 114 THR 119 115 LEU 120 116 GLY 121 117 ASP 122 118 ILE 123 119 VAL 124 120 PHE 125 121 LYS 126 122 ARG 127 123 ILE 128 124 SER 129 125 LYS 130 126 ARG 131 127 ILE 132 128 LEU 133 129 VAL 134 130 PRO 135 131 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_GCH _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_GCH (GLYCOCHOLIC ACID)" _BMRB_code GCH _PDB_code GCH _Molecular_mass 465.623 _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 C C C . 0 . ? O O O . 0 . ? 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 . ? O1 O1 O . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? N N N . 0 . ? CA CA C . 0 . ? O2 O2 O . 0 . ? C23 C23 C . 0 . ? O3 O3 O . 0 . ? C24 C24 C . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? H12 H12 H . 0 . ? H1 H1 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H9 H9 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H17 H17 H . 0 . ? H18 H18 H . 0 . ? H16 H16 H . 0 . ? H13 H13 H . 0 . ? H15 H15 H . 0 . ? H14 H14 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H40 H40 H . 0 . ? H35 H35 H . 0 . ? H33 H33 H . 0 . ? H34 H34 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H30 H30 H . 0 . ? H29 H29 H . 0 . ? H19 H19 H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H27 H27 H . 0 . ? H28 H28 H . 0 . ? H25 H25 H . 0 . ? H26 H26 H . 0 . ? H24 H24 H . 0 . ? H22 H22 H . 0 . ? H23 H23 H . 0 . ? H36 H36 H . 0 . ? H37 H37 H . 0 . ? H38 H38 H . 0 . ? H39 H39 H . 0 . ? H43 H43 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 C O ? ? SING C C1 ? ? SING C C5 ? ? SING C H12 ? ? SING O H1 ? ? SING C1 C2 ? ? SING C1 H10 ? ? SING C1 H11 ? ? SING C2 C3 ? ? SING C2 C7 ? ? SING C2 H9 ? ? SING C3 C4 ? ? SING C3 C6 ? ? SING C3 C10 ? ? SING C4 C5 ? ? SING C4 H4 ? ? SING C4 H5 ? ? SING C5 H2 ? ? SING C5 H3 ? ? SING C6 H6 ? ? SING C6 H7 ? ? SING C6 H8 ? ? SING C7 C8 ? ? SING C7 H17 ? ? SING C7 H18 ? ? SING C8 O1 ? ? SING C8 C9 ? ? SING C8 H16 ? ? SING O1 H13 ? ? SING C9 C10 ? ? SING C9 C14 ? ? SING C9 H15 ? ? SING C10 C11 ? ? SING C10 H14 ? ? SING C11 C12 ? ? SING C11 H41 ? ? SING C11 H42 ? ? SING C12 C13 ? ? SING C12 O3 ? ? SING C12 H40 ? ? SING C13 C14 ? ? SING C13 C17 ? ? SING C13 C23 ? ? SING C14 C15 ? ? SING C14 H35 ? ? SING C15 C16 ? ? SING C15 H33 ? ? SING C15 H34 ? ? SING C16 C17 ? ? SING C16 H31 ? ? SING C16 H32 ? ? SING C17 C18 ? ? SING C17 H30 ? ? SING C18 C19 ? ? SING C18 C20 ? ? SING C18 H29 ? ? SING C19 H19 ? ? SING C19 H20 ? ? SING C19 H21 ? ? SING C20 C21 ? ? SING C20 H27 ? ? SING C20 H28 ? ? SING C21 C22 ? ? SING C21 H25 ? ? SING C21 H26 ? ? SING C22 N ? ? DOUB C22 O2 ? ? SING N CA ? ? SING N H24 ? ? SING CA C24 ? ? SING CA H22 ? ? SING CA H23 ? ? SING C23 H36 ? ? SING C23 H37 ? ? SING C23 H38 ? ? SING O3 H39 ? ? SING C24 O4 ? ? DOUB C24 O5 ? ? SING O4 H43 ? ? 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 $hL-FABP_T94T_variant Human 9606 Eukaryota Metazoa Homo sapiens 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 $hL-FABP_T94T_variant 'recombinant technology' . Escherichia coli . pQE50 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 $hL-FABP_T94T_variant 0.5 mM '[U-100% 13C; U-100% 15N]' $entity_GCH 2.5 mM 'natural abundance' 'phosphate buffer' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . 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 600 _Details 'with Cryo probe' 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_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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' 10 . mM pH 6.5 . 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 TSP C 13 protons ppm 0 external indirect . . . 0.251449530 TSP H 1 protons ppm 0 external direct . . . 1.00 TSP N 15 protons ppm 0 external 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 HNCACB' 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 hL-FABP _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 0 4 SER H H 8.171 0.02 1 2 0 4 SER CA C 58.366 0.3 1 3 0 4 SER CB C 63.931 0.3 1 4 0 4 SER N N 115.378 0.2 1 5 1 5 MET H H 8.437 0.02 1 6 1 5 MET CA C 55.027 0.3 1 7 1 5 MET CB C 32.891 0.3 1 8 1 5 MET N N 122.174 0.2 1 9 2 6 SER H H 8.1 0.02 1 10 2 6 SER CA C 57.253 0.3 1 11 2 6 SER CB C 64.302 0.3 1 12 2 6 SER N N 116.719 0.2 1 13 3 7 PHE H H 9.608 0.02 1 14 3 7 PHE CA C 59.788 0.3 1 15 3 7 PHE CB C 40.744 0.3 1 16 3 7 PHE N N 122.095 0.2 1 17 4 8 SER H H 8.302 0.02 1 18 4 8 SER CA C 60.035 0.3 1 19 4 8 SER CB C 63.683 0.3 1 20 4 8 SER N N 116.247 0.2 1 21 5 9 GLY H H 8.821 0.02 1 22 5 9 GLY CA C 44.578 0.3 1 23 5 9 GLY N N 110.893 0.2 1 24 6 10 LYS H H 8.041 0.02 1 25 6 10 LYS CA C 55.151 0.3 1 26 6 10 LYS CB C 34.87 0.3 1 27 6 10 LYS N N 119.941 0.2 1 28 7 11 TYR H H 9.151 0.02 1 29 7 11 TYR CA C 56.325 0.3 1 30 7 11 TYR CB C 41.548 0.3 1 31 7 11 TYR N N 120.739 0.2 1 32 8 12 GLN H H 8.989 0.02 1 33 8 12 GLN CA C 53.976 0.3 1 34 8 12 GLN CB C 31.593 0.3 1 35 8 12 GLN N N 123.76 0.2 1 36 9 13 LEU H H 8.583 0.02 1 37 9 13 LEU CA C 57.191 0.3 1 38 9 13 LEU CB C 42.475 0.3 1 39 9 13 LEU N N 131.748 0.2 1 40 10 14 GLN H H 9.944 0.02 1 41 10 14 GLN CA C 56.202 0.3 1 42 10 14 GLN CB C 31.717 0.3 1 43 10 14 GLN N N 125.17 0.2 1 44 11 15 SER H H 7.901 0.02 1 45 11 15 SER CA C 57.624 0.3 1 46 11 15 SER CB C 64.92 0.3 1 47 11 15 SER N N 110.541 0.2 1 48 12 16 GLN H H 8.54 0.02 1 49 12 16 GLN CA C 54.1 0.3 1 50 12 16 GLN CB C 32.768 0.3 1 51 12 16 GLN N N 115.687 0.2 1 52 13 17 GLU H H 8.99 0.02 1 53 13 17 GLU CA C 55.212 0.3 1 54 13 17 GLU CB C 33.633 0.3 1 55 13 17 GLU N N 121.009 0.2 1 56 14 18 ASN H H 9.237 0.02 1 57 14 18 ASN CB C 36.23 0.3 1 58 14 18 ASN N N 118.409 0.2 1 59 15 19 PHE H H 8.319 0.02 1 60 15 19 PHE CA C 61.334 0.3 1 61 15 19 PHE CB C 39.817 0.3 1 62 15 19 PHE N N 117.796 0.2 1 63 16 20 GLU H H 9.437 0.02 1 64 16 20 GLU CB C 28.13 0.3 1 65 16 20 GLU N N 119.034 0.2 1 66 17 21 ALA H H 8.183 0.02 1 67 17 21 ALA CA C 54.594 0.3 1 68 17 21 ALA CB C 18.114 0.3 1 69 17 21 ALA N N 119.325 0.2 1 70 18 22 PHE H H 7.62 0.02 1 71 18 22 PHE CA C 62.199 0.3 1 72 18 22 PHE CB C 39.569 0.3 1 73 18 22 PHE N N 118.674 0.2 1 74 19 23 MET H H 7.856 0.02 1 75 19 23 MET CA C 56.573 0.3 1 76 19 23 MET CB C 32.149 0.3 1 77 19 23 MET N N 115.542 0.2 1 78 20 24 LYS H H 7.849 0.02 1 79 20 24 LYS CA C 58.675 0.3 1 80 20 24 LYS N N 116.988 0.2 1 81 21 25 ALA H H 7.54 0.02 1 82 21 25 ALA CA C 54.656 0.3 1 83 21 25 ALA CB C 18.299 0.3 1 84 21 25 ALA N N 123.084 0.2 1 85 22 26 ILE H H 7.267 0.02 1 86 22 26 ILE CA C 61.828 0.3 1 87 22 26 ILE CB C 37.281 0.3 1 88 22 26 ILE N N 109.935 0.2 1 89 23 27 GLY H H 7.368 0.02 1 90 23 27 GLY CA C 45.814 0.3 1 91 23 27 GLY N N 108.925 0.2 1 92 24 28 LEU H H 7.437 0.02 1 93 24 28 LEU CA C 52.801 0.3 1 94 24 28 LEU CB C 40.868 0.3 1 95 24 28 LEU N N 121.767 0.2 1 96 26 30 GLU H H 8.657 0.02 1 97 26 30 GLU CA C 59.355 0.3 1 98 26 30 GLU CB C 29.305 0.3 1 99 26 30 GLU N N 122.107 0.2 1 100 27 31 GLU H H 9.168 0.02 1 101 27 31 GLU CA C 59.726 0.3 1 102 27 31 GLU CB C 28.934 0.3 1 103 27 31 GLU N N 117.524 0.2 1 104 28 32 LEU H H 7.176 0.02 1 105 28 32 LEU CA C 56.696 0.3 1 106 28 32 LEU CB C 41.733 0.3 1 107 28 32 LEU N N 117.078 0.2 1 108 29 33 ILE H H 7.434 0.02 1 109 29 33 ILE CA C 65.724 0.3 1 110 29 33 ILE CB C 37.22 0.3 1 111 29 33 ILE N N 120.969 0.2 1 112 30 34 GLN H H 8.127 0.02 1 113 30 34 GLN CA C 58.49 0.3 1 114 30 34 GLN CB C 27.759 0.3 1 115 30 34 GLN N N 116.353 0.2 1 116 31 35 LYS H H 7.48 0.02 1 117 31 35 LYS CB C 33.201 0.3 1 118 31 35 LYS N N 116.1 0.2 1 119 32 36 GLY H H 8.076 0.02 1 120 32 36 GLY CA C 46.061 0.3 1 121 32 36 GLY N N 104.127 0.2 1 122 33 37 LYS H H 7.497 0.02 1 123 33 37 LYS CA C 58.799 0.3 1 124 33 37 LYS CB C 32.026 0.3 1 125 33 37 LYS N N 119.309 0.2 1 126 34 38 ASP H H 7.605 0.02 1 127 34 38 ASP CA C 54.223 0.3 1 128 34 38 ASP CB C 41.424 0.3 1 129 34 38 ASP N N 117.165 0.2 1 130 35 39 ILE H H 7.272 0.02 1 131 35 39 ILE CA C 60.839 0.3 1 132 35 39 ILE CB C 37.529 0.3 1 133 35 39 ILE N N 120.271 0.2 1 134 37 41 GLY H H 7.788 0.02 1 135 37 41 GLY CA C 45.258 0.3 1 136 37 41 GLY N N 111.121 0.2 1 137 38 42 VAL H H 8.154 0.02 1 138 38 42 VAL CA C 60.654 0.3 1 139 38 42 VAL CB C 35.674 0.3 1 140 38 42 VAL N N 120.114 0.2 1 141 39 43 SER H H 8.948 0.02 1 142 39 43 SER CA C 56.882 0.3 1 143 39 43 SER CB C 65.662 0.3 1 144 39 43 SER N N 119.979 0.2 1 145 40 44 GLU H H 9.336 0.02 1 146 40 44 GLU CA C 54.903 0.3 1 147 40 44 GLU CB C 31.84 0.3 1 148 40 44 GLU N N 126.565 0.2 1 149 41 45 ILE H H 9.496 0.02 1 150 41 45 ILE CA C 60.221 0.3 1 151 41 45 ILE CB C 39.507 0.3 1 152 41 45 ILE N N 126.151 0.2 1 153 42 46 VAL H H 8.937 0.02 1 154 42 46 VAL CA C 62.261 0.3 1 155 42 46 VAL CB C 33.819 0.3 1 156 42 46 VAL N N 128.59 0.2 1 157 43 47 GLN H H 8.42 0.02 1 158 43 47 GLN CA C 53.419 0.3 1 159 43 47 GLN CB C 29.553 0.3 1 160 43 47 GLN N N 131.142 0.2 1 161 44 48 ASN H H 8.939 0.02 1 162 44 48 ASN CA C 51.874 0.3 1 163 44 48 ASN CB C 39.384 0.3 1 164 44 48 ASN N N 127.196 0.2 1 165 46 50 LYS H H 8.677 0.02 1 166 46 50 LYS CB C 33.51 0.3 1 167 46 50 LYS N N 125.932 0.2 1 168 47 51 HIS H H 7.928 0.02 1 169 47 51 HIS CA C 56.078 0.3 1 170 47 51 HIS CB C 31.593 0.3 1 171 47 51 HIS N N 120.018 0.2 1 172 48 52 PHE H H 8.707 0.02 1 173 48 52 PHE CA C 56.635 0.3 1 174 48 52 PHE CB C 43.341 0.3 1 175 48 52 PHE N N 124.879 0.2 1 176 49 53 LYS H H 8.096 0.02 1 177 49 53 LYS CA C 55.398 0.3 1 178 49 53 LYS CB C 35.55 0.3 1 179 49 53 LYS N N 118.969 0.2 1 180 50 54 PHE H H 9.459 0.02 1 181 50 54 PHE CA C 56.511 0.3 1 182 50 54 PHE CB C 42.846 0.3 1 183 50 54 PHE N N 125.218 0.2 1 184 51 55 THR H H 9.301 0.02 1 185 51 55 THR CA C 62.57 0.3 1 186 51 55 THR CB C 69.805 0.3 1 187 51 55 THR N N 120.989 0.2 1 188 52 56 ILE H H 9.42 0.02 1 189 52 56 ILE CA C 60.53 0.3 1 190 52 56 ILE CB C 40.311 0.3 1 191 52 56 ILE N N 130.916 0.2 1 192 53 57 THR H H 8.844 0.02 1 193 53 57 THR CA C 61.581 0.3 1 194 53 57 THR CB C 70.361 0.3 1 195 53 57 THR N N 122.26 0.2 1 196 54 58 ALA H H 8.94 0.02 1 197 54 58 ALA CA C 51.132 0.3 1 198 54 58 ALA CB C 19.969 0.3 1 199 54 58 ALA N N 130.344 0.2 1 200 55 59 GLY H H 8.912 0.02 1 201 55 59 GLY CA C 46.68 0.3 1 202 55 59 GLY N N 115.119 0.2 1 203 56 60 SER H H 8.885 0.02 1 204 56 60 SER N N 122.273 0.2 1 205 57 61 LYS H H 7.771 0.02 1 206 57 61 LYS CA C 55.583 0.3 1 207 57 61 LYS CB C 34.004 0.3 1 208 57 61 LYS N N 124.155 0.2 1 209 58 62 VAL H H 8.223 0.02 1 210 58 62 VAL CA C 60.654 0.3 1 211 58 62 VAL N N 125.433 0.2 1 212 59 63 ILE H H 8.991 0.02 1 213 59 63 ILE CA C 58.984 0.3 1 214 59 63 ILE CB C 41.486 0.3 1 215 59 63 ILE N N 125.17 0.2 1 216 61 65 ASN H H 9.104 0.02 1 217 61 65 ASN CA C 52.059 0.3 1 218 61 65 ASN CB C 44.825 0.3 1 219 61 65 ASN N N 121.865 0.2 1 220 62 66 GLU H H 8.979 0.02 1 221 62 66 GLU CA C 54.842 0.3 1 222 62 66 GLU CB C 33.448 0.3 1 223 62 66 GLU N N 122.211 0.2 1 224 63 67 PHE H H 8.221 0.02 1 225 63 67 PHE CA C 56.573 0.3 1 226 63 67 PHE CB C 41.3 0.3 1 227 63 67 PHE N N 115.486 0.2 1 228 64 68 THR H H 9.019 0.02 1 229 64 68 THR CA C 61.025 0.3 1 230 64 68 THR CB C 70.361 0.3 1 231 64 68 THR N N 118.014 0.2 1 232 65 69 VAL H H 9.137 0.02 1 233 65 69 VAL CA C 64.116 0.3 1 234 65 69 VAL CB C 31.778 0.3 1 235 65 69 VAL N N 125.17 0.2 1 236 66 70 GLY H H 8.787 0.02 1 237 66 70 GLY CA C 45.134 0.3 1 238 66 70 GLY N N 109.412 0.2 1 239 67 71 GLU H H 7.753 0.02 1 240 67 71 GLU CA C 54.038 0.3 1 241 67 71 GLU CB C 31.655 0.3 1 242 67 71 GLU N N 119.065 0.2 1 243 68 72 GLU H H 8.98 0.02 1 244 68 72 GLU CA C 57.995 0.3 1 245 68 72 GLU CB C 29.862 0.3 1 246 68 72 GLU N N 125.997 0.2 1 247 69 73 CYS H H 8.958 0.02 1 248 69 73 CYS CA C 55.212 0.3 1 249 69 73 CYS CB C 32.026 0.3 1 250 69 73 CYS N N 121.97 0.2 1 251 70 74 GLU H H 8.387 0.02 1 252 70 74 GLU CA C 55.027 0.3 1 253 70 74 GLU CB C 31.778 0.3 1 254 70 74 GLU N N 119.979 0.2 1 255 71 75 LEU H H 8.933 0.02 1 256 71 75 LEU CA C 52.801 0.3 1 257 71 75 LEU CB C 44.145 0.3 1 258 71 75 LEU N N 126.478 0.2 1 259 72 76 GLU H H 8.741 0.02 1 260 72 76 GLU CA C 54.842 0.3 1 261 72 76 GLU CB C 32.026 0.3 1 262 72 76 GLU N N 123.273 0.2 1 263 73 77 THR H H 8.47 0.02 1 264 73 77 THR CA C 59.541 0.3 1 265 73 77 THR CB C 70.485 0.3 1 266 73 77 THR N N 114.292 0.2 1 267 74 78 MET H H 9.457 0.02 1 268 74 78 MET CA C 57.995 0.3 1 269 74 78 MET CB C 32.582 0.3 1 270 74 78 MET N N 117.899 0.2 1 271 75 79 THR H H 7.879 0.02 1 272 75 79 THR CA C 61.767 0.3 1 273 75 79 THR CB C 69.186 0.3 1 274 75 79 THR N N 107.136 0.2 1 275 76 80 GLY H H 7.67 0.02 1 276 76 80 GLY CA C 44.639 0.3 1 277 76 80 GLY N N 110.023 0.2 1 278 77 81 GLU H H 7.18 0.02 1 279 77 81 GLU CA C 56.14 0.3 1 280 77 81 GLU CB C 29.862 0.3 1 281 77 81 GLU N N 121.469 0.2 1 282 78 82 LYS H H 8.28 0.02 1 283 78 82 LYS CA C 54.471 0.3 1 284 78 82 LYS CB C 33.695 0.3 1 285 78 82 LYS N N 121.655 0.2 1 286 79 83 VAL H H 8.741 0.02 1 287 79 83 VAL CA C 60.097 0.3 1 288 79 83 VAL N N 122.51 0.2 1 289 80 84 LYS H H 8.081 0.02 1 290 80 84 LYS CA C 54.78 0.3 1 291 80 84 LYS CB C 33.139 0.3 1 292 80 84 LYS N N 126.155 0.2 1 293 81 85 THR H H 8.372 0.02 1 294 81 85 THR CA C 59.417 0.3 1 295 81 85 THR CB C 69.557 0.3 1 296 81 85 THR N N 117.988 0.2 1 297 82 86 VAL H H 8.079 0.02 1 298 82 86 VAL CA C 61.396 0.3 1 299 82 86 VAL CB C 34.561 0.3 1 300 82 86 VAL N N 120.094 0.2 1 301 83 87 VAL H H 9.743 0.02 1 302 83 87 VAL CA C 61.025 0.3 1 303 83 87 VAL CB C 31.717 0.3 1 304 83 87 VAL N N 133.832 0.2 1 305 84 88 GLN H H 8.811 0.02 1 306 84 88 GLN CA C 53.667 0.3 1 307 84 88 GLN CB C 30.666 0.3 1 308 84 88 GLN N N 124.549 0.2 1 309 85 89 LEU H H 8.454 0.02 1 310 85 89 LEU CA C 53.914 0.3 1 311 85 89 LEU CB C 44.33 0.3 1 312 85 89 LEU N N 123.386 0.2 1 313 86 90 GLU H H 9.033 0.02 1 314 86 90 GLU CA C 55.212 0.3 1 315 86 90 GLU CB C 31.407 0.3 1 316 86 90 GLU N N 128.253 0.2 1 317 87 91 GLY H H 8.387 0.02 1 318 87 91 GLY CA C 45.752 0.3 1 319 87 91 GLY N N 112.615 0.2 1 320 88 92 ASP H H 8.416 0.02 1 321 88 92 ASP CA C 54.594 0.3 1 322 88 92 ASP CB C 41.548 0.3 1 323 88 92 ASP N N 117.902 0.2 1 324 89 93 ASN H H 8.111 0.02 1 325 89 93 ASN CA C 53.172 0.3 1 326 89 93 ASN CB C 39.446 0.3 1 327 89 93 ASN N N 114.472 0.2 1 328 90 94 LYS H H 7.4 0.02 1 329 90 94 LYS CA C 55.027 0.3 1 330 90 94 LYS CB C 35.798 0.3 1 331 90 94 LYS N N 118.29 0.2 1 332 91 95 LEU H H 8.902 0.02 1 333 91 95 LEU CA C 52.677 0.3 1 334 91 95 LEU CB C 44.207 0.3 1 335 91 95 LEU N N 123.741 0.2 1 336 92 96 VAL H H 9.234 0.02 1 337 92 96 VAL CA C 60.468 0.3 1 338 92 96 VAL CB C 35.55 0.3 1 339 92 96 VAL N N 123.067 0.2 1 340 93 97 THR H H 8.726 0.02 1 341 93 97 THR CA C 61.272 0.3 1 342 93 97 THR CB C 69.372 0.3 1 343 93 97 THR N N 119.902 0.2 1 344 94 98 THR H H 8.048 0.02 1 345 94 98 THR CA C 60.468 0.3 1 346 94 98 THR CB C 71.289 0.3 1 347 94 98 THR N N 118.94 0.2 1 348 95 99 PHE H H 8.649 0.02 1 349 95 99 PHE CA C 57.253 0.3 1 350 95 99 PHE CB C 41.424 0.3 1 351 95 99 PHE N N 124.869 0.2 1 352 96 100 LYS H H 8.774 0.02 1 353 96 100 LYS CA C 58.428 0.3 1 354 96 100 LYS CB C 29.553 0.3 1 355 96 100 LYS N N 124.994 0.2 1 356 98 102 ILE H H 8.563 0.02 1 357 98 102 ILE CA C 60.901 0.3 1 358 98 102 ILE CB C 39.817 0.3 1 359 98 102 ILE N N 121.963 0.2 1 360 99 103 LYS H H 8.345 0.02 1 361 99 103 LYS CA C 55.027 0.3 1 362 99 103 LYS CB C 33.881 0.3 1 363 99 103 LYS N N 127.623 0.2 1 364 100 104 SER H H 8.862 0.02 1 365 100 104 SER CA C 56.078 0.3 1 366 100 104 SER CB C 64.487 0.3 1 367 100 104 SER N N 120.653 0.2 1 368 101 105 VAL H H 8.867 0.02 1 369 101 105 VAL CA C 61.519 0.3 1 370 101 105 VAL CB C 34.994 0.3 1 371 101 105 VAL N N 128.33 0.2 1 372 102 106 THR H H 9.278 0.02 1 373 102 106 THR CA C 61.952 0.3 1 374 102 106 THR CB C 70.052 0.3 1 375 102 106 THR N N 128.167 0.2 1 376 103 107 GLU H H 8.94 0.02 1 377 103 107 GLU CA C 53.79 0.3 1 378 103 107 GLU CB C 33.819 0.3 1 379 103 107 GLU N N 127.109 0.2 1 380 104 108 LEU H H 8.418 0.02 1 381 104 108 LEU CA C 53.605 0.3 1 382 104 108 LEU CB C 44.516 0.3 1 383 104 108 LEU N N 128.441 0.2 1 384 105 109 ASN H H 8.85 0.02 1 385 105 109 ASN CA C 52.43 0.3 1 386 105 109 ASN CB C 40.126 0.3 1 387 105 109 ASN N N 126.278 0.2 1 388 106 110 GLY H H 8.881 0.02 1 389 106 110 GLY CA C 47.669 0.3 1 390 106 110 GLY N N 115.475 0.2 1 391 107 111 ASP H H 8.86 0.02 1 392 107 111 ASP CA C 53.852 0.3 1 393 107 111 ASP CB C 41.795 0.3 1 394 107 111 ASP N N 127.109 0.2 1 395 108 112 ILE H H 7.87 0.02 1 396 108 112 ILE CA C 58.737 0.3 1 397 108 112 ILE CB C 39.136 0.3 1 398 108 112 ILE N N 119.931 0.2 1 399 109 113 ILE H H 8.701 0.02 1 400 109 113 ILE CA C 59.046 0.3 1 401 109 113 ILE CB C 40.559 0.3 1 402 109 113 ILE N N 126.364 0.2 1 403 110 114 THR H H 8.845 0.02 1 404 110 114 THR CA C 61.21 0.3 1 405 110 114 THR CB C 69.743 0.3 1 406 110 114 THR N N 123.732 0.2 1 407 111 115 ASN H H 9.149 0.02 1 408 111 115 ASN CA C 51.503 0.3 1 409 111 115 ASN CB C 41.548 0.3 1 410 111 115 ASN N N 127.349 0.2 1 411 112 116 THR H H 9.262 0.02 1 412 112 116 THR CA C 61.828 0.3 1 413 112 116 THR CB C 69.495 0.3 1 414 112 116 THR N N 122.98 0.2 1 415 113 117 MET H H 9.428 0.02 1 416 113 117 MET CA C 53.914 0.3 1 417 113 117 MET CB C 36.23 0.3 1 418 113 117 MET N N 128.148 0.2 1 419 114 118 THR H H 8.913 0.02 1 420 114 118 THR CA C 60.839 0.3 1 421 114 118 THR CB C 70.794 0.3 1 422 114 118 THR N N 117.815 0.2 1 423 115 119 LEU H H 8.668 0.02 1 424 115 119 LEU CA C 54.1 0.3 1 425 115 119 LEU CB C 44.516 0.3 1 426 115 119 LEU N N 128.811 0.2 1 427 116 120 GLY H H 9.246 0.02 1 428 116 120 GLY CA C 47.174 0.3 1 429 116 120 GLY N N 117.937 0.2 1 430 117 121 ASP H H 8.617 0.02 1 431 117 121 ASP CA C 54.038 0.3 1 432 117 121 ASP CB C 40.682 0.3 1 433 117 121 ASP N N 126.268 0.2 1 434 118 122 ILE H H 8.291 0.02 1 435 118 122 ILE CA C 61.705 0.3 1 436 118 122 ILE CB C 38.518 0.3 1 437 118 122 ILE N N 122.549 0.2 1 438 119 123 VAL H H 8.331 0.02 1 439 119 123 VAL CA C 61.519 0.3 1 440 119 123 VAL CB C 31.902 0.3 1 441 119 123 VAL N N 127.537 0.2 1 442 120 124 PHE H H 9.268 0.02 1 443 120 124 PHE CA C 53.914 0.3 1 444 120 124 PHE CB C 40.806 0.3 1 445 120 124 PHE N N 131.541 0.2 1 446 121 125 LYS H H 7.982 0.02 1 447 121 125 LYS CA C 54.223 0.3 1 448 121 125 LYS CB C 36.972 0.3 1 449 121 125 LYS N N 127.902 0.2 1 450 122 126 ARG H H 8.612 0.02 1 451 122 126 ARG CA C 55.027 0.3 1 452 122 126 ARG CB C 34.314 0.3 1 453 122 126 ARG N N 121.914 0.2 1 454 123 127 ILE H H 8.678 0.02 1 455 123 127 ILE CA C 60.839 0.3 1 456 123 127 ILE CB C 39.446 0.3 1 457 123 127 ILE N N 125.893 0.2 1 458 124 128 SER H H 9.212 0.02 1 459 124 128 SER CA C 57.315 0.3 1 460 124 128 SER CB C 65.415 0.3 1 461 124 128 SER N N 122.547 0.2 1 462 125 129 LYS H H 8.592 0.02 1 463 125 129 LYS CA C 54.285 0.3 1 464 125 129 LYS CB C 36.91 0.3 1 465 125 129 LYS N N 122.905 0.2 1 466 126 130 ARG H H 9.21 0.02 1 467 126 130 ARG CA C 57.006 0.3 1 468 126 130 ARG CB C 31.346 0.3 1 469 126 130 ARG N N 129.334 0.2 1 470 127 131 ILE H H 8.604 0.02 1 471 127 131 ILE CA C 60.654 0.3 1 472 127 131 ILE CB C 39.322 0.3 1 473 127 131 ILE N N 126.172 0.2 1 474 128 132 LEU H H 8.269 0.02 1 475 128 132 LEU CA C 54.656 0.3 1 476 128 132 LEU CB C 42.413 0.3 1 477 128 132 LEU N N 127.056 0.2 1 478 129 133 VAL H H 8.017 0.02 1 479 129 133 VAL CA C 59.417 0.3 1 480 129 133 VAL CB C 32.52 0.3 1 481 129 133 VAL N N 122.963 0.2 1 482 131 135 ARG H H 7.93 0.02 1 483 131 135 ARG CA C 57.686 0.3 1 484 131 135 ARG CB C 30.851 0.3 1 485 131 135 ARG N N 125.395 0.2 1 stop_ save_