data_16309 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 15N, 13C cL-BABP T91C holo ; _BMRB_accession_number 16309 _BMRB_flat_file_name bmr16309.str _Entry_type original _Submission_date 2009-05-21 _Accession_date 2009-05-21 _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 Cogliati Clelia . . 2 Tomaselli Simona . . 3 Assfalg Michael . . 4 Pedo Massimo . . 5 Zetta Lucia . . 6 Molinari Henriette . . 7 Ragona Laura . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 115 "13C chemical shifts" 236 "15N chemical shifts" 116 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-01-21 update BMRB 'complete entry citation' 2009-10-14 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16310 'apo cL-BABP T91C' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Disulfide bridge regulates ligand-binding site selectivity in liver bile acid-binding proteins.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19754879 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cogliati Clelia . . 2 Tomaselli Simona . . 3 Assfalg Michael . . 4 Pedo Massimo . . 5 Ferranti Pasquale . . 6 Zetta Lucia . . 7 Molinari Henriette . . 8 Ragona Laura . . stop_ _Journal_abbreviation 'FEBS J.' _Journal_name_full 'The FEBS journal' _Journal_volume 276 _Journal_issue 20 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6011 _Page_last 6023 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'holo cL-BABP T91C' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'chain A' $holo_T91C 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_holo_T91C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common holo_T91C _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'bile acids binding and transport' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; AFSGTWQVYAQENYEEFLKA LALPEDLIKMARDIKPIVEI QQKGDDFVVTSKTPRQTVTN SFTLGKEADITTMDGKKLKC TVHLANGKLVCKSEKFSHEQ EVKGNEMVETITFGGVTLIR RSKRV ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PHE 3 SER 4 GLY 5 THR 6 TRP 7 GLN 8 VAL 9 TYR 10 ALA 11 GLN 12 GLU 13 ASN 14 TYR 15 GLU 16 GLU 17 PHE 18 LEU 19 LYS 20 ALA 21 LEU 22 ALA 23 LEU 24 PRO 25 GLU 26 ASP 27 LEU 28 ILE 29 LYS 30 MET 31 ALA 32 ARG 33 ASP 34 ILE 35 LYS 36 PRO 37 ILE 38 VAL 39 GLU 40 ILE 41 GLN 42 GLN 43 LYS 44 GLY 45 ASP 46 ASP 47 PHE 48 VAL 49 VAL 50 THR 51 SER 52 LYS 53 THR 54 PRO 55 ARG 56 GLN 57 THR 58 VAL 59 THR 60 ASN 61 SER 62 PHE 63 THR 64 LEU 65 GLY 66 LYS 67 GLU 68 ALA 69 ASP 70 ILE 71 THR 72 THR 73 MET 74 ASP 75 GLY 76 LYS 77 LYS 78 LEU 79 LYS 80 CYS 81 THR 82 VAL 83 HIS 84 LEU 85 ALA 86 ASN 87 GLY 88 LYS 89 LEU 90 VAL 91 CYS 92 LYS 93 SER 94 GLU 95 LYS 96 PHE 97 SER 98 HIS 99 GLU 100 GLN 101 GLU 102 VAL 103 LYS 104 GLY 105 ASN 106 GLU 107 MET 108 VAL 109 GLU 110 THR 111 ILE 112 THR 113 PHE 114 GLY 115 GLY 116 VAL 117 THR 118 LEU 119 ILE 120 ARG 121 ARG 122 SER 123 LYS 124 ARG 125 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 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 BMRB 15084 cl-BABP 100.00 125 99.20 99.20 8.08e-85 BMRB 15854 Gd(III)-chelate 100.00 125 99.20 99.20 8.08e-85 BMRB 16310 cL-BABP_T91C 100.00 125 100.00 100.00 3.92e-86 BMRB 16458 cL-BABP 100.00 125 99.20 99.20 8.08e-85 BMRB 17767 cl_BABP 100.00 125 100.00 100.00 3.92e-86 PDB 1MVG "Nmr Solution Structure Of Chicken Liver Basic Fatty Acid Binding Protein (Lb-Fabp)" 100.00 125 99.20 99.20 8.08e-85 PDB 1TVQ "Crystal Structure Of Apo Chicken Liver Basic Fatty Acid Binding Protein (Or Bile Acid Binding Protein)" 100.00 125 99.20 99.20 8.08e-85 PDB 1TW4 "Crystal Structure Of Chicken Liver Basic Fatty Acid Binding Protein (Bile Acid Binding Protein) Complexed With Cholic Acid" 100.00 125 99.20 99.20 8.08e-85 PDB 1ZRY "Nmr Structural Analysis Of Apo Chicken Liver Bile Acid Binding Protein" 100.00 125 99.20 99.20 8.08e-85 PDB 2JN3 "Nmr Structure Of Cl-Babp Complexed To Chenodeoxycholic Acid" 100.00 125 99.20 99.20 8.08e-85 PDB 2K62 "Nmr Solution Structure Of The Supramolecular Adduct Between A Liver Cytosolic Bile Acid Binding Protein And A Bile Acid-Based G" 100.00 125 99.20 99.20 8.08e-85 PDB 2LFO "Nmr Structure Of Cl-BabpSS COMPLEXED WITH GLYCOCHENODEOXYCHOLIC AND Glycocholic Acids" 100.00 125 100.00 100.00 3.92e-86 GB AAK58094 "liver basic fatty acid binding protein [Gallus gallus]" 100.00 126 100.00 100.00 3.60e-86 GB ADE59142 "liver basic fatty acid binding protein [synthetic construct]" 100.00 135 100.00 100.00 4.33e-86 GB ADE59143 "liver basic fatty acid binding protein [synthetic construct]" 100.00 135 99.20 99.20 7.98e-85 GB ADE59144 "liver basic fatty acid binding protein [synthetic construct]" 100.00 135 99.20 99.20 7.98e-85 GB ADE59145 "liver basic fatty acid binding protein [synthetic construct]" 100.00 135 99.20 99.20 7.98e-85 PRF 2106165A "fatty acid-binding protein [Gallus gallus]" 100.00 125 99.20 99.20 8.08e-85 REF NP_989965 "fatty acid-binding protein, liver [Gallus gallus]" 100.00 126 100.00 100.00 3.60e-86 REF XP_003212677 "PREDICTED: fatty acid-binding protein, liver [Meleagris gallopavo]" 100.00 126 97.60 99.20 3.34e-84 SP P80226 "RecName: Full=Fatty acid-binding protein, liver; AltName: Full=Fatty acid-binding protein 1; AltName: Full=Liver basic FABP; Sh" 100.00 126 99.20 99.20 7.17e-85 stop_ save_ ############# # Ligands # ############# save_JN3 _Saveframe_category ligand _Mol_type non-polymer _Name_common "JN3 (CHENODEOXYCHOLIC ACID)" _BMRB_code . _PDB_code JN3 _Molecular_mass 392.572 _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 Tue Nov 18 19:37:02 2008 ; 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 . ? O3 O3 O . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? O7 O7 O . 0 . ? C8 C8 C . 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 . ? C23 C23 C . 0 . ? O25 O25 O . 0 . ? C24 C24 C . 0 . ? O26 O26 O . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H3 H3 H . 0 . ? HO3 HO3 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H7 H7 H . 0 . ? HO7 HO7 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H14 H14 H . 0 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H17 H17 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H183 H183 H . 0 . ? H191 H191 H . 0 . ? H192 H192 H . 0 . ? H193 H193 H . 0 . ? H20 H20 H . 0 . ? H211 H211 H . 0 . ? H212 H212 H . 0 . ? H213 H213 H . 0 . ? H221 H221 H . 0 . ? H222 H222 H . 0 . ? H231 H231 H . 0 . ? H232 H232 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 C1 C2 ? ? SING C1 C10 ? ? SING C1 H11 ? ? SING C1 H12 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 O3 ? ? SING C3 C4 ? ? SING C3 H3 ? ? SING O3 HO3 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 C10 ? ? SING C5 C6 ? ? SING C5 H5 ? ? SING C6 C7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 O7 ? ? SING C7 H7 ? ? SING O7 HO7 ? ? SING C8 C9 ? ? SING C8 C14 ? ? SING C8 H8 ? ? SING C9 C11 ? ? SING C9 C10 ? ? SING C9 H9 ? ? SING C10 C19 ? ? SING C11 C12 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C12 C13 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C13 C18 ? ? SING C13 C17 ? ? SING C13 C14 ? ? SING C14 C15 ? ? SING C14 H14 ? ? SING C15 C16 ? ? SING C15 H151 ? ? SING C15 H152 ? ? SING C16 C17 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C17 C20 ? ? SING C17 H17 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING C18 H183 ? ? SING C19 H191 ? ? SING C19 H192 ? ? SING C19 H193 ? ? SING C20 C21 ? ? SING C20 C22 ? ? SING C20 H20 ? ? SING C21 H211 ? ? SING C21 H212 ? ? SING C21 H213 ? ? SING C22 C23 ? ? SING C22 H221 ? ? SING C22 H222 ? ? SING C23 C24 ? ? SING C23 H231 ? ? SING C23 H232 ? ? DOUB O25 C24 ? ? SING C24 O26 ? ? SING O26 HO26 ? ? 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 $holo_T91C chicken 9031 Eukaryota Metazoa Gallus gallus 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 $holo_T91C 'recombinant technology' . Escherichia coli . PET 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 $holo_T91C 0.5 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 30 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . 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 cryoprobe save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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 7.2 . 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 'methyl protons' ppm 0 na indirect . . . 0.251449530 TSP H 1 'methyl protons' ppm 0 internal direct . . . 1.0 TSP N 15 'methyl protons' ppm 0 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 HNCACB' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' 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 'chain A' _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 ALA CA C 51.670 0.15 1 2 1 1 ALA CB C 16.510 0.15 1 3 2 2 PHE H H 8.550 0.01 1 4 2 2 PHE CA C 58.200 0.15 1 5 2 2 PHE CB C 38.040 0.15 1 6 2 2 PHE N N 113.370 0.30 1 7 3 3 SER H H 8.000 0.01 1 8 3 3 SER CA C 58.674 0.15 1 9 3 3 SER CB C 61.317 0.15 1 10 3 3 SER N N 111.627 0.30 1 11 4 4 GLY H H 9.067 0.01 1 12 4 4 GLY CA C 41.573 0.15 1 13 4 4 GLY N N 111.096 0.30 1 14 5 5 THR H H 8.211 0.01 1 15 5 5 THR CA C 59.959 0.15 1 16 5 5 THR CB C 66.400 0.15 1 17 5 5 THR N N 118.003 0.30 1 18 6 6 TRP H H 9.608 0.01 1 19 6 6 TRP CA C 52.655 0.15 1 20 6 6 TRP CB C 29.506 0.15 1 21 6 6 TRP N N 127.567 0.30 1 22 7 7 GLN CA C 51.845 0.15 1 23 7 7 GLN CB C 29.530 0.15 1 24 8 8 VAL H H 8.245 0.01 1 25 8 8 VAL CA C 61.040 0.15 1 26 8 8 VAL N N 131.817 0.30 1 27 9 9 TYR H H 9.555 0.01 1 28 9 9 TYR CA C 54.161 0.15 1 29 9 9 TYR CB C 38.177 0.15 1 30 9 9 TYR N N 123.847 0.30 1 31 10 10 ALA H H 7.328 0.01 1 32 10 10 ALA CA C 49.218 0.15 1 33 10 10 ALA CB C 19.277 0.15 1 34 10 10 ALA N N 125.976 0.30 1 35 11 11 GLN H H 8.725 0.01 1 36 11 11 GLN CA C 51.863 0.15 1 37 11 11 GLN CB C 29.317 0.15 1 38 11 11 GLN N N 119.200 0.30 1 39 12 12 GLU H H 9.095 0.01 1 40 12 12 GLU CA C 53.144 0.15 1 41 12 12 GLU CB C 28.893 0.15 1 42 12 12 GLU N N 123.847 0.30 1 43 13 13 ASN H H 9.105 0.01 1 44 13 13 ASN CA C 51.532 0.15 1 45 13 13 ASN CB C 34.263 0.15 1 46 13 13 ASN N N 118.003 0.30 1 47 14 14 TYR H H 7.804 0.01 1 48 14 14 TYR CA C 57.900 0.15 1 49 14 14 TYR CB C 36.683 0.15 1 50 14 14 TYR N N 118.534 0.30 1 51 15 15 GLU H H 8.945 0.01 1 52 15 15 GLU CA C 58.121 0.15 1 53 15 15 GLU CB C 26.246 0.15 1 54 15 15 GLU N N 118.534 0.30 1 55 16 16 GLU H H 9.026 0.01 1 56 16 16 GLU CA C 58.028 0.15 1 57 16 16 GLU CB C 26.074 0.15 1 58 16 16 GLU N N 118.534 0.30 1 59 17 17 PHE H H 8.359 0.01 1 60 17 17 PHE CA C 59.884 0.15 1 61 17 17 PHE CB C 37.693 0.15 1 62 17 17 PHE N N 123.847 0.30 1 63 18 18 LEU H H 8.273 0.01 1 64 18 18 LEU CA C 37.916 0.15 1 65 18 18 LEU CB C 55.546 0.15 1 66 18 18 LEU N N 116.940 0.30 1 67 19 19 LYS H H 7.791 0.01 1 68 19 19 LYS CA C 56.299 0.15 1 69 19 19 LYS CB C 29.542 0.15 1 70 19 19 LYS N N 116.640 0.30 1 71 20 20 ALA H H 7.949 0.01 1 72 20 20 ALA CA C 52.353 0.15 1 73 20 20 ALA CB C 14.968 0.15 1 74 20 20 ALA N N 126.504 0.30 1 75 21 21 LEU H H 7.390 0.01 1 76 21 21 LEU CA C 52.528 0.15 1 77 21 21 LEU CB C 40.124 0.15 1 78 21 21 LEU N N 116.940 0.30 1 79 22 22 ALA H H 7.836 0.01 1 80 22 22 ALA CA C 49.812 0.15 1 81 22 22 ALA CB C 13.155 0.15 1 82 22 22 ALA N N 118.534 0.30 1 83 23 23 LEU H H 6.873 0.01 1 84 23 23 LEU CA C 50.960 0.15 1 85 23 23 LEU CB C 37.936 0.15 1 86 23 23 LEU N N 118.534 0.30 1 87 24 24 PRO CA C 59.833 0.15 1 88 24 24 PRO CB C 29.657 0.15 1 89 25 25 GLU H H 8.823 0.01 1 90 25 25 GLU CA C 57.511 0.15 1 91 25 25 GLU CB C 26.778 0.15 1 92 25 25 GLU N N 123.316 0.30 1 93 26 26 ASP H H 8.896 0.01 1 94 26 26 ASP CA C 54.266 0.15 1 95 26 26 ASP CB C 36.982 0.15 1 96 26 26 ASP N N 116.409 0.30 1 97 27 27 LEU H H 7.194 0.01 1 98 27 27 LEU CA C 54.420 0.15 1 99 27 27 LEU CB C 39.254 0.15 1 100 27 27 LEU N N 122.254 0.30 1 101 28 28 ILE H H 7.865 0.01 1 102 28 28 ILE CA C 63.889 0.15 1 103 28 28 ILE CB C 34.666 0.15 1 104 28 28 ILE N N 120.111 0.30 1 105 29 29 LYS H H 7.795 0.01 1 106 29 29 LYS CA C 57.049 0.15 1 107 29 29 LYS CB C 29.820 0.15 1 108 29 29 LYS N N 116.940 0.30 1 109 30 30 MET H H 7.441 0.01 1 110 30 30 MET CA C 55.067 0.15 1 111 30 30 MET CB C 30.127 0.15 1 112 30 30 MET N N 116.940 0.30 1 113 31 31 ALA H H 8.547 0.01 1 114 31 31 ALA CA C 50.583 0.15 1 115 31 31 ALA CB C 16.583 0.15 1 116 31 31 ALA N N 120.660 0.30 1 117 32 32 ARG H H 7.766 0.01 1 118 32 32 ARG CA C 57.852 0.15 1 119 32 32 ARG CB C 27.764 0.15 1 120 32 32 ARG N N 120.660 0.30 1 121 33 33 ASP H H 8.240 0.01 1 122 33 33 ASP CA C 57.890 0.15 1 123 33 33 ASP CB C 39.108 0.15 1 124 33 33 ASP N N 116.409 0.30 1 125 34 34 ILE H H 7.311 0.01 1 126 34 34 ILE CA C 58.001 0.15 1 127 34 34 ILE CB C 35.267 0.15 1 128 34 34 ILE N N 120.660 0.30 1 129 35 35 LYS H H 8.924 0.01 1 130 35 35 LYS CA C 50.188 0.15 1 131 35 35 LYS CB C 29.966 0.15 1 132 35 35 LYS N N 131.286 0.30 1 133 37 37 ILE CA C 57.480 0.15 1 134 37 37 ILE CB C 37.900 0.15 1 135 38 38 VAL H H 9.444 0.01 1 136 38 38 VAL CA C 58.032 0.15 1 137 38 38 VAL CB C 37.716 0.15 1 138 38 38 VAL N N 129.692 0.30 1 139 39 39 GLU H H 9.558 0.01 1 140 39 39 GLU CA C 52.015 0.15 1 141 39 39 GLU CB C 29.441 0.15 1 142 39 39 GLU N N 128.629 0.30 1 143 40 40 ILE H H 9.636 0.01 1 144 40 40 ILE CA C 58.308 0.15 1 145 40 40 ILE CB C 37.382 0.15 1 146 40 40 ILE N N 125.973 0.30 1 147 41 41 GLN H H 9.253 0.01 1 148 41 41 GLN CA C 52.020 0.15 1 149 41 41 GLN CB C 28.675 0.15 1 150 41 41 GLN N N 128.098 0.30 1 151 42 42 GLN H H 8.226 0.01 1 152 42 42 GLN CA C 51.100 0.15 1 153 42 42 GLN CB C 27.564 0.15 1 154 42 42 GLN N N 126.504 0.30 1 155 43 43 LYS H H 8.805 0.01 1 156 43 43 LYS CA C 52.686 0.15 1 157 43 43 LYS CB C 30.458 0.15 1 158 43 43 LYS N N 130.223 0.30 1 159 44 44 GLY H H 8.915 0.01 1 160 44 44 GLY CA C 44.817 0.15 1 161 44 44 GLY N N 118.003 0.30 1 162 45 45 ASP H H 8.837 0.01 1 163 45 45 ASP CA C 51.844 0.15 1 164 45 45 ASP CB C 38.535 0.15 1 165 45 45 ASP N N 128.089 0.30 1 166 46 46 ASP H H 8.024 0.01 1 167 46 46 ASP CA C 51.702 0.15 1 168 46 46 ASP CB C 38.860 0.15 1 169 46 46 ASP N N 120.660 0.30 1 170 47 47 PHE H H 9.275 0.01 1 171 47 47 PHE CA C 53.865 0.15 1 172 47 47 PHE CB C 41.000 0.15 1 173 47 47 PHE N N 122.254 0.30 1 174 48 48 VAL H H 8.516 0.01 1 175 48 48 VAL CA C 59.924 0.15 1 176 48 48 VAL CB C 31.902 0.15 1 177 48 48 VAL N N 121.722 0.30 1 178 49 49 VAL H H 9.314 0.01 1 179 49 49 VAL CA C 58.417 0.15 1 180 49 49 VAL CB C 31.925 0.15 1 181 49 49 VAL N N 127.567 0.30 1 182 50 50 THR H H 9.800 0.01 1 183 50 50 THR CA C 58.881 0.15 1 184 50 50 THR CB C 67.888 0.15 1 185 50 50 THR N N 129.161 0.30 1 186 51 51 SER H H 9.150 0.01 1 187 51 51 SER CA C 54.095 0.15 1 188 51 51 SER CB C 61.679 0.15 1 189 51 51 SER N N 122.254 0.30 1 190 52 52 LYS H H 9.343 0.01 1 191 52 52 LYS CA C 53.282 0.15 1 192 52 52 LYS CB C 33.483 0.15 1 193 52 52 LYS N N 126.504 0.30 1 194 53 53 THR H H 8.970 0.01 1 195 53 53 THR CA C 56.261 0.15 1 196 53 53 THR CB C 65.647 0.15 1 197 53 53 THR N N 116.650 0.30 1 198 54 54 PRO CA C 63.101 0.15 1 199 54 54 PRO CB C 30.109 0.15 1 200 55 55 ARG H H 8.241 0.01 1 201 55 55 ARG CA C 54.244 0.15 1 202 55 55 ARG CB C 30.109 0.15 1 203 55 55 ARG N N 112.690 0.30 1 204 56 56 GLN H H 7.679 0.01 1 205 56 56 GLN CA C 52.703 0.15 1 206 56 56 GLN CB C 30.169 0.15 1 207 56 56 GLN N N 116.409 0.30 1 208 57 57 THR H H 8.483 0.01 1 209 57 57 THR CA C 58.994 0.15 1 210 57 57 THR CB C 68.679 0.15 1 211 57 57 THR N N 118.003 0.30 1 212 58 58 VAL H H 8.900 0.01 1 213 58 58 VAL CA C 58.753 0.15 1 214 58 58 VAL CB C 32.557 0.15 1 215 58 58 VAL N N 125.973 0.30 1 216 59 59 THR H H 8.960 0.01 1 217 59 59 THR CA C 59.350 0.15 1 218 59 59 THR CB C 67.936 0.15 1 219 59 59 THR N N 127.035 0.30 1 220 60 60 ASN H H 9.134 0.01 1 221 60 60 ASN CA C 50.349 0.15 1 222 60 60 ASN CB C 41.449 0.15 1 223 60 60 ASN N N 124.900 0.30 1 224 61 61 SER H H 8.846 0.01 1 225 61 61 SER CA C 54.162 0.15 1 226 61 61 SER CB C 62.835 0.15 1 227 61 61 SER N N 116.402 0.30 1 228 62 62 PHE H H 8.243 0.01 1 229 62 62 PHE CA C 54.011 0.15 1 230 62 62 PHE CB C 37.526 0.15 1 231 62 62 PHE N N 118.000 0.30 1 232 63 63 THR H H 9.656 0.01 1 233 63 63 THR CA C 58.286 0.15 1 234 63 63 THR CB C 69.101 0.15 1 235 63 63 THR N N 120.128 0.30 1 236 64 64 LEU H H 9.217 0.01 1 237 64 64 LEU CA C 53.624 0.15 1 238 64 64 LEU CB C 38.622 0.15 1 239 64 64 LEU N N 127.035 0.30 1 240 65 65 GLY H H 9.098 0.01 1 241 65 65 GLY CA C 43.087 0.15 1 242 65 65 GLY N N 107.377 0.30 1 243 66 66 LYS H H 7.924 0.01 1 244 66 66 LYS CB C 31.875 0.15 1 245 66 66 LYS N N 121.191 0.30 1 246 67 67 GLU H H 8.916 0.01 1 247 67 67 GLU CA C 56.444 0.15 1 248 67 67 GLU CB C 27.730 0.15 1 249 67 67 GLU N N 130.223 0.30 1 250 68 68 ALA H H 8.660 0.01 1 251 68 68 ALA CA C 48.267 0.15 1 252 68 68 ALA CB C 19.620 0.15 1 253 68 68 ALA N N 131.286 0.30 1 254 69 69 ASP H H 8.323 0.01 1 255 69 69 ASP CA C 52.010 0.15 1 256 69 69 ASP CB C 39.214 0.15 1 257 69 69 ASP N N 120.128 0.30 1 258 70 70 ILE H H 8.940 0.01 1 259 70 70 ILE CA C 54.820 0.15 1 260 70 70 ILE CB C 36.662 0.15 1 261 70 70 ILE N N 125.800 0.30 1 262 71 71 THR H H 9.408 0.01 1 263 71 71 THR CA C 58.440 0.15 1 264 71 71 THR CB C 67.542 0.15 1 265 71 71 THR N N 123.847 0.30 1 266 72 72 THR H H 8.553 0.01 1 267 72 72 THR CA C 57.826 0.15 1 268 72 72 THR CB C 68.228 0.15 1 269 72 72 THR N N 115.878 0.30 1 270 73 73 MET H H 10.317 0.01 1 271 73 73 MET CA C 56.213 0.15 1 272 73 73 MET CB C 31.811 0.15 1 273 73 73 MET N N 120.128 0.30 1 274 74 74 ASP H H 8.677 0.01 1 275 74 74 ASP CA C 50.262 0.15 1 276 74 74 ASP CB C 35.932 0.15 1 277 74 74 ASP N N 112.690 0.30 1 278 75 75 GLY H H 7.570 0.01 1 279 75 75 GLY CA C 43.575 0.15 1 280 75 75 GLY N N 107.908 0.30 1 281 76 76 LYS H H 8.122 0.01 1 282 76 76 LYS CA C 53.176 0.15 1 283 76 76 LYS CB C 30.930 0.15 1 284 76 76 LYS N N 120.660 0.30 1 285 77 77 LYS H H 8.040 0.01 1 286 77 77 LYS CA C 52.014 0.15 1 287 77 77 LYS CB C 30.586 0.15 1 288 77 77 LYS N N 119.597 0.30 1 289 78 78 LEU H H 9.034 0.01 1 290 78 78 LEU CA C 50.760 0.15 1 291 78 78 LEU CB C 42.840 0.15 1 292 78 78 LEU N N 123.847 0.30 1 293 79 79 LYS H H 8.209 0.01 1 294 79 79 LYS CA C 52.074 0.15 1 295 79 79 LYS CB C 33.752 0.15 1 296 79 79 LYS N N 119.597 0.30 1 297 80 80 CYS H H 8.385 0.01 1 298 80 80 CYS CA C 54.040 0.15 1 299 80 80 CYS CB C 43.600 0.15 1 300 80 80 CYS N N 116.970 0.30 1 301 81 81 THR H H 8.740 0.01 1 302 81 81 THR CA C 59.610 0.15 1 303 81 81 THR CB C 65.340 0.15 1 304 81 81 THR N N 124.000 0.30 1 305 82 82 VAL H H 9.513 0.01 1 306 82 82 VAL CA C 58.923 0.15 1 307 82 82 VAL CB C 28.542 0.15 1 308 82 82 VAL N N 132.349 0.30 1 309 83 83 HIS H H 8.653 0.01 1 310 83 83 HIS CA C 52.337 0.15 1 311 83 83 HIS CB C 30.919 0.15 1 312 83 83 HIS N N 123.847 0.30 1 313 84 84 LEU H H 8.766 0.01 1 314 84 84 LEU CA C 50.925 0.15 1 315 84 84 LEU CB C 41.480 0.15 1 316 84 84 LEU N N 122.254 0.30 1 317 85 85 ALA H H 9.242 0.01 1 318 85 85 ALA CA C 48.702 0.15 1 319 85 85 ALA CB C 18.074 0.15 1 320 85 85 ALA N N 129.692 0.30 1 321 86 86 ASN CA C 51.410 0.15 1 322 86 86 ASN CB C 34.570 0.15 1 323 87 87 GLY H H 8.583 0.01 1 324 87 87 GLY CA C 42.984 0.15 1 325 87 87 GLY N N 103.126 0.30 1 326 88 88 LYS H H 7.833 0.01 1 327 88 88 LYS CA C 52.338 0.15 1 328 88 88 LYS CB C 31.754 0.15 1 329 88 88 LYS N N 120.128 0.30 1 330 89 89 LEU H H 8.970 0.01 1 331 89 89 LEU CA C 51.788 0.15 1 332 89 89 LEU CB C 41.074 0.15 1 333 89 89 LEU N N 124.900 0.30 1 334 90 90 VAL H H 8.963 0.01 1 335 90 90 VAL CA C 57.818 0.15 1 336 90 90 VAL CB C 33.276 0.15 1 337 90 90 VAL N N 121.722 0.30 1 338 91 91 CYS H H 8.860 0.01 1 339 91 91 CYS CA C 58.400 0.15 1 340 91 91 CYS CB C 39.930 0.15 1 341 91 91 CYS N N 128.600 0.30 1 342 92 92 LYS CA C 52.504 0.15 1 343 92 92 LYS CB C 32.995 0.15 1 344 92 92 LYS N N 128.600 0.30 1 345 93 93 SER H H 8.488 0.01 1 346 93 93 SER CA C 52.762 0.15 1 347 93 93 SER CB C 63.360 0.15 1 348 93 93 SER N N 119.597 0.30 1 349 94 94 GLU H H 9.148 0.01 1 350 94 94 GLU CA C 56.210 0.15 1 351 94 94 GLU CB C 26.690 0.15 1 352 94 94 GLU N N 128.780 0.30 1 353 95 95 LYS H H 8.154 0.01 1 354 95 95 LYS CA C 53.000 0.15 1 355 95 95 LYS CB C 32.257 0.15 1 356 95 95 LYS N N 114.812 0.30 1 357 96 96 PHE H H 6.936 0.01 1 358 96 96 PHE CA C 52.982 0.15 1 359 96 96 PHE CB C 40.344 0.15 1 360 96 96 PHE N N 113.221 0.30 1 361 97 97 SER H H 8.800 0.01 1 362 97 97 SER CA C 54.800 0.15 1 363 97 97 SER CB C 62.870 0.15 1 364 97 97 SER N N 112.588 0.30 1 365 98 98 HIS H H 9.159 0.01 1 366 98 98 HIS CA C 54.470 0.15 1 367 98 98 HIS CB C 32.990 0.15 1 368 98 98 HIS N N 129.063 0.30 1 369 99 99 GLU H H 7.989 0.01 1 370 99 99 GLU CA C 52.094 0.15 1 371 99 99 GLU CB C 31.622 0.15 1 372 99 99 GLU N N 125.097 0.30 1 373 101 101 GLU H H 8.867 0.01 1 374 101 101 GLU CA C 52.000 0.15 1 375 101 101 GLU CB C 32.150 0.15 1 376 101 101 GLU N N 125.052 0.30 1 377 102 102 VAL H H 8.740 0.01 1 378 102 102 VAL CA C 58.833 0.15 1 379 102 102 VAL CB C 31.537 0.15 1 380 102 102 VAL N N 124.910 0.30 1 381 103 103 LYS H H 8.922 0.01 1 382 103 103 LYS CA C 52.383 0.15 1 383 103 103 LYS CB C 31.044 0.15 1 384 103 103 LYS N N 129.161 0.30 1 385 104 104 GLY H H 9.398 0.01 1 386 104 104 GLY CA C 44.968 0.15 1 387 104 104 GLY N N 119.535 0.30 1 388 105 105 ASN CA C 50.330 0.15 1 389 105 105 ASN CB C 35.930 0.15 1 390 106 106 GLU H H 8.064 0.01 1 391 106 106 GLU CA C 52.788 0.15 1 392 106 106 GLU CB C 30.590 0.15 1 393 106 106 GLU N N 120.128 0.30 1 394 107 107 MET H H 8.882 0.01 1 395 107 107 MET CA C 51.087 0.15 1 396 107 107 MET CB C 33.766 0.15 1 397 107 107 MET N N 123.847 0.30 1 398 108 108 VAL H H 9.022 0.01 1 399 108 108 VAL CA C 58.737 0.15 1 400 108 108 VAL CB C 32.730 0.15 1 401 108 108 VAL N N 126.504 0.30 1 402 109 109 GLU H H 9.110 0.01 1 403 109 109 GLU CA C 51.656 0.15 1 404 109 109 GLU CB C 31.400 0.15 1 405 109 109 GLU N N 129.161 0.30 1 406 110 110 THR H H 8.836 0.01 1 407 110 110 THR CA C 59.140 0.15 1 408 110 110 THR CB C 66.743 0.15 1 409 110 110 THR N N 120.660 0.30 1 410 111 111 ILE H H 9.349 0.01 1 411 111 111 ILE CA C 57.502 0.15 1 412 111 111 ILE CB C 37.397 0.15 1 413 111 111 ILE N N 130.223 0.30 1 414 112 112 THR H H 9.475 0.01 1 415 112 112 THR CA C 58.384 0.15 1 416 112 112 THR CB C 68.256 0.15 1 417 112 112 THR N N 122.785 0.30 1 418 113 113 PHE H H 9.120 0.01 1 419 113 113 PHE CA C 55.881 0.15 1 420 113 113 PHE CB C 40.953 0.15 1 421 113 113 PHE N N 127.035 0.30 1 422 114 114 GLY H H 8.357 0.01 1 423 114 114 GLY CA C 44.554 0.15 1 424 114 114 GLY N N 116.940 0.30 1 425 115 115 GLY H H 8.527 0.01 1 426 115 115 GLY CA C 42.257 0.15 1 427 115 115 GLY N N 105.251 0.30 1 428 116 116 VAL H H 8.140 0.01 1 429 116 116 VAL CA C 59.554 0.15 1 430 116 116 VAL CB C 30.977 0.15 1 431 116 116 VAL N N 124.379 0.30 1 432 117 117 THR H H 8.736 0.01 1 433 117 117 THR CA C 59.411 0.15 1 434 117 117 THR CB C 67.847 0.15 1 435 117 117 THR N N 124.379 0.30 1 436 118 118 LEU H H 9.565 0.01 1 437 118 118 LEU CA C 50.682 0.15 1 438 118 118 LEU CB C 41.645 0.15 1 439 118 118 LEU N N 132.349 0.30 1 440 119 119 ILE H H 7.734 0.01 1 441 119 119 ILE CA C 56.882 0.15 1 442 119 119 ILE CB C 36.842 0.15 1 443 119 119 ILE N N 124.910 0.30 1 444 120 120 ARG H H 9.418 0.01 1 445 120 120 ARG CA C 52.410 0.15 1 446 120 120 ARG CB C 31.850 0.15 1 447 120 120 ARG N N 127.567 0.30 1 448 121 121 ARG H H 9.097 0.01 1 449 121 121 ARG CA C 52.484 0.15 1 450 121 121 ARG CB C 29.128 0.15 1 451 121 121 ARG N N 127.035 0.30 1 452 122 122 SER H H 9.285 0.01 1 453 122 122 SER CA C 55.488 0.15 1 454 122 122 SER CB C 64.103 0.15 1 455 122 122 SER N N 118.003 0.30 1 456 123 123 LYS H H 8.658 0.01 1 457 123 123 LYS CA C 51.057 0.15 1 458 123 123 LYS CB C 33.543 0.15 1 459 123 123 LYS N N 120.660 0.30 1 460 124 124 ARG H H 8.168 0.01 1 461 124 124 ARG CA C 54.242 0.15 1 462 124 124 ARG CB C 27.812 0.15 1 463 124 124 ARG N N 124.910 0.30 1 464 125 125 VAL H H 8.216 0.01 1 465 125 125 VAL CA C 60.958 0.15 1 466 125 125 VAL CB C 30.498 0.15 1 467 125 125 VAL N N 128.628 0.30 1 stop_ save_