data_15854 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of the supramolecular adduct between a liver cytosolic bile acid binding protein and a bile acid-based Gd(III)-chelate ; _BMRB_accession_number 15854 _BMRB_flat_file_name bmr15854.str _Entry_type original _Submission_date 2008-07-03 _Accession_date 2008-07-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The first solution structure of the complex between a bile acid binding protein and a synthetic chelate of a bile acid adduct with Gd(III), a model for a new hepatospecific contrast agent, is reported' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tomaselli Simona . . 2 Zanzoni Serena . . 3 Ragona Laura . . 4 Gianolio Eliana . . 5 Aime Silvio . . 6 Assfalg Michael . . 7 Molinari Henriette . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 664 "13C chemical shifts" 531 "15N chemical shifts" 124 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-27 update BMRB 'update entity/assembly name' 2008-11-17 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the supramolecular adduct between a liver cytosolic bile acid binding protein and a bile acid-based gadolinium(III)-chelate, a potential hepatospecific magnetic resonance imaging contrast agent ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18939814 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tomaselli Simona . . 2 Zanzoni Serena . . 3 Ragona Laura . . 4 Gianolio Eliana . . 5 Aime Silvio . . 6 Assfalg Michael . . 7 Molinari Henriette . . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_name_full 'Journal of Medicinal Chemistry' _Journal_volume 51 _Journal_issue 21 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6782 _Page_last 6792 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'bile acid-based Gd(III)-chelate and bile acid protein complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'INOSINE 5'-TRIPHOSPHATE_1' $entity_ITL 'INOSINE 5'-TRIPHOSPHATE_2' $entity_ITL 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Gd(III)-chelate _Molecular_mass 14100.300 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; AFSGTWQVYAQENYEEFLKA LALPEDLIKMARDIKPIVEI QQKGDDFVVTSKTPRQTVTN SFTLGKEADITTMDGKKLKC TVHLANGKLVTKSEKFSHEQ 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 THR 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 100.00 125 100.00 100.00 1.33e-85 BMRB 16309 holo_T91C 100.00 125 99.20 99.20 8.08e-85 BMRB 16310 cL-BABP_T91C 100.00 125 99.20 99.20 8.08e-85 BMRB 16458 cL-BABP 100.00 125 100.00 100.00 1.33e-85 BMRB 17767 cl_BABP 100.00 125 99.20 99.20 8.08e-85 PDB 1MVG "Nmr Solution Structure Of Chicken Liver Basic Fatty Acid Binding Protein (Lb-Fabp)" 100.00 125 100.00 100.00 1.33e-85 PDB 1TVQ "Crystal Structure Of Apo Chicken Liver Basic Fatty Acid Binding Protein (Or Bile Acid Binding Protein)" 100.00 125 100.00 100.00 1.33e-85 PDB 1TW4 "Crystal Structure Of Chicken Liver Basic Fatty Acid Binding Protein (Bile Acid Binding Protein) Complexed With Cholic Acid" 100.00 125 100.00 100.00 1.33e-85 PDB 1ZRY "Nmr Structural Analysis Of Apo Chicken Liver Bile Acid Binding Protein" 100.00 125 100.00 100.00 1.33e-85 PDB 2JN3 "Nmr Structure Of Cl-Babp Complexed To Chenodeoxycholic Acid" 100.00 125 100.00 100.00 1.33e-85 PDB 2K62 "Nmr Solution Structure Of The Supramolecular Adduct Between A Liver Cytosolic Bile Acid Binding Protein And A Bile Acid-Based G" 100.00 125 100.00 100.00 1.33e-85 PDB 2LFO "Nmr Structure Of Cl-BabpSS COMPLEXED WITH GLYCOCHENODEOXYCHOLIC AND Glycocholic Acids" 100.00 125 99.20 99.20 8.08e-85 GB AAK58094 "liver basic fatty acid binding protein [Gallus gallus]" 100.00 126 99.20 99.20 7.09e-85 GB ADE59142 "liver basic fatty acid binding protein [synthetic construct]" 100.00 135 99.20 99.20 8.34e-85 GB ADE59143 "liver basic fatty acid binding protein [synthetic construct]" 100.00 135 100.00 100.00 1.26e-85 GB ADE59144 "liver basic fatty acid binding protein [synthetic construct]" 100.00 135 100.00 100.00 1.26e-85 GB ADE59145 "liver basic fatty acid binding protein [synthetic construct]" 100.00 135 100.00 100.00 1.26e-85 PRF 2106165A "fatty acid-binding protein [Gallus gallus]" 100.00 125 100.00 100.00 1.33e-85 REF NP_989965 "fatty acid-binding protein, liver [Gallus gallus]" 100.00 126 99.20 99.20 7.09e-85 SP P80226 "RecName: Full=Fatty acid-binding protein, liver; AltName: Full=Fatty acid-binding protein 1; AltName: Full=Liver basic FABP; Sh" 100.00 126 100.00 100.00 9.71e-86 stop_ save_ ############# # Ligands # ############# save_ITL _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common '(3alpha,5alpha,8alpha)-3-[(N,N-bis{2-[bis(carboxymethyl)amino]ethyl}-L-gamma-glutamyl)amino]cholan-24-oic acid' _BMRB_code ITL _PDB_code ITL _Molecular_mass 822.982 _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 C8 C8 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? O1 O1 O . 0 . ? C24 C24 C . 0 . ? O2 O2 O . 0 . ? C23 C23 C . 0 . ? C22 C22 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C17 C17 C . 0 . ? C16 C16 C . 0 . ? C15 C15 C . 0 . ? C14 C14 C . 0 . ? C13 C13 C . 0 . ? C18 C18 C . 0 . ? C12 C12 C . 0 . ? C11 C11 C . 0 . ? C9 C9 C . 0 . ? C7 C7 C . 0 . ? C10 C10 C . 0 . ? C19 C19 C . 0 . ? C1 C1 C . 0 . ? C3 C3 C . 0 . ? N4 N4 N . 0 . ? C41 C41 C . 0 . ? O O O . 0 . ? C40 C40 C . 0 . ? C39 C39 C . 0 . ? C35 C35 C . 0 . ? C36 C36 C . 0 . ? O9 O9 O . 0 . ? O8 O8 O . 0 . ? N2 N2 N . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? C37 C37 C . 0 . ? C38 C38 C . 0 . ? O11 O11 O . 0 . ? O10 O10 O . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? O13 O13 O . 0 . ? O4 O4 O . 0 . ? C28 C28 C . 0 . ? C27 C27 C . 0 . ? C33 C33 C . 0 . ? C34 C34 C . 0 . ? O7 O7 O . 0 . ? C26 C26 C . 0 . ? C25 C25 C . 0 . ? O12 O12 O . 0 . ? O3 O3 O . 0 . ? HN4 HN4 H . 0 . ? H8 H8 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H6A H6A H . 0 . ? H2 H2 H . 0 . ? H2A H2A H . 0 . ? H4 H4 H . 0 . ? H4A H4A H . 0 . ? HO1 HO1 H . 0 . ? H23 H23 H . 0 . ? H23A H23A H . 0 . ? H22 H22 H . 0 . ? H22A H22A H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H21A H21A H . 0 . ? H21B H21B H . 0 . ? H17 H17 H . 0 . ? H16 H16 H . 0 . ? H16A H16A H . 0 . ? H15 H15 H . 0 . ? H15A H15A H . 0 . ? H14 H14 H . 0 . ? H18 H18 H . 0 . ? H18A H18A H . 0 . ? H18B H18B H . 0 . ? H12 H12 H . 0 . ? H12A H12A H . 0 . ? H11 H11 H . 0 . ? H11A H11A H . 0 . ? H9 H9 H . 0 . ? H7 H7 H . 0 . ? H7A H7A H . 0 . ? H19 H19 H . 0 . ? H19A H19A H . 0 . ? H19B H19B H . 0 . ? H1 H1 H . 0 . ? H1A H1A H . 0 . ? H3 H3 H . 0 . ? H40 H40 H . 0 . ? H40A H40A H . 0 . ? H39 H39 H . 0 . ? H39A H39A H . 0 . ? H35 H35 H . 0 . ? HO8 HO8 H . 0 . ? H29 H29 H . 0 . ? H29A H29A H . 0 . ? H30 H30 H . 0 . ? H30A H30A H . 0 . ? H37 H37 H . 0 . ? H37A H37A H . 0 . ? HO10 HO10 H . 0 . ? H31 H31 H . 0 . ? H31A H31A H . 0 . ? HO13 HO13 H . 0 . ? H28 H28 H . 0 . ? H28A H28A H . 0 . ? H27 H27 H . 0 . ? H27A H27A H . 0 . ? H33 H33 H . 0 . ? H33A H33A H . 0 . ? HO7 HO7 H . 0 . ? H26 H26 H . 0 . ? H26A H26A H . 0 . ? HO12 HO12 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 C9 C8 ? ? SING C14 C8 ? ? SING C8 C7 ? ? SING C8 H8 ? ? SING C10 C5 ? ? SING C5 C4 ? ? SING C5 C6 ? ? SING C5 H5 ? ? SING C7 C6 ? ? SING C6 H6 ? ? SING C6 H6A ? ? DOUB O6 C34 ? ? SING C27 N1 ? ? SING N1 C26 ? ? SING N1 C33 ? ? SING C1 C2 ? ? SING C2 C3 ? ? SING C2 H2 ? ? SING C2 H2A ? ? SING C37 N3 ? ? SING C30 N3 ? ? SING N3 C31 ? ? SING C3 C4 ? ? SING C4 H4 ? ? SING C4 H4A ? ? SING C24 O1 ? ? SING O1 HO1 ? ? DOUB O2 C24 ? ? SING C24 C23 ? ? SING C23 C22 ? ? SING C23 H23 ? ? SING C23 H23A ? ? SING C22 C20 ? ? SING C22 H22 ? ? SING C22 H22A ? ? SING C21 C20 ? ? SING C20 C17 ? ? SING C20 H20 ? ? SING C21 H21 ? ? SING C21 H21A ? ? SING C21 H21B ? ? SING C17 C13 ? ? SING C17 C16 ? ? SING C17 H17 ? ? SING C16 C15 ? ? SING C16 H16 ? ? SING C16 H16A ? ? SING C14 C15 ? ? SING C15 H15 ? ? SING C15 H15A ? ? SING C13 C14 ? ? SING C14 H14 ? ? SING C12 C13 ? ? SING C18 C13 ? ? SING C18 H18 ? ? SING C18 H18A ? ? SING C18 H18B ? ? SING C12 C11 ? ? SING C12 H12 ? ? SING C12 H12A ? ? SING C11 C9 ? ? SING C11 H11 ? ? SING C11 H11A ? ? SING C9 C10 ? ? SING C9 H9 ? ? SING C7 H7 ? ? SING C7 H7A ? ? SING C1 C10 ? ? SING C19 C10 ? ? SING C19 H19 ? ? SING C19 H19A ? ? SING C19 H19B ? ? SING C1 H1 ? ? SING C1 H1A ? ? SING C3 N4 ? ? SING C3 H3 ? ? SING C41 N4 ? ? SING N4 HN4 ? ? DOUB O C41 ? ? SING C41 C40 ? ? SING C40 C39 ? ? SING C40 H40 ? ? SING C40 H40A ? ? SING C39 C35 ? ? SING C39 H39 ? ? SING C39 H39A ? ? SING C35 C36 ? ? SING C35 N2 ? ? SING C35 H35 ? ? DOUB O9 C36 ? ? SING C36 O8 ? ? SING O8 HO8 ? ? SING C29 N2 ? ? SING N2 C28 ? ? SING C29 C30 ? ? SING C29 H29 ? ? SING C29 H29A ? ? SING C30 H30 ? ? SING C30 H30A ? ? SING C38 C37 ? ? SING C37 H37 ? ? SING C37 H37A ? ? DOUB O11 C38 ? ? SING C38 O10 ? ? SING O10 HO10 ? ? SING C31 C32 ? ? SING C31 H31 ? ? SING C31 H31A ? ? DOUB O4 C32 ? ? SING C32 O13 ? ? SING O13 HO13 ? ? SING C28 C27 ? ? SING C28 H28 ? ? SING C28 H28A ? ? SING C27 H27 ? ? SING C27 H27A ? ? SING C33 C34 ? ? SING C33 H33 ? ? SING C33 H33A ? ? SING C34 O7 ? ? SING O7 HO7 ? ? SING C26 C25 ? ? SING C26 H26 ? ? SING C26 H26A ? ? DOUB C25 O3 ? ? SING C25 O12 ? ? SING O12 HO12 ? ? 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 $entity_1 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 $entity_1 'recombinant technology' . Escherichia coli . PET24D 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 $entity_1 0.3 mM '[U-100% 13C; U-100% 15N]' D2O 10 % '[U-100% 2H]' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 7.2 . pH pressure 1 . atm 'ionic strength' 30 . mM 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 H 1 'methyl protons' ppm 0 internal direct . . . 1 TSP C 13 'methyl carbon' ppm 0 internal direct . . . 1 TSP N 15 nitrogen ppm 0 internal direct . . . 1 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 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA HA H 4.560 . 1 2 1 1 ALA HB H 1.420 . 1 3 1 1 ALA CA C 52.800 . 1 4 1 1 ALA CB C 18.800 . 1 5 2 2 PHE H H 8.500 . 1 6 2 2 PHE HA H 4.440 . 1 7 2 2 PHE HB2 H 3.064 . 2 8 2 2 PHE HB3 H 3.377 . 2 9 2 2 PHE HD1 H 7.360 . 3 10 2 2 PHE C C 175.800 . 1 11 2 2 PHE CA C 61.060 . 1 12 2 2 PHE CB C 40.690 . 1 13 2 2 PHE CD1 C 131.92 . 3 14 2 2 PHE N N 115.730 . 1 15 3 3 SER H H 8.110 . 1 16 3 3 SER HA H 4.500 . 1 17 3 3 SER HB2 H 3.960 . 2 18 3 3 SER C C 174.470 . 1 19 3 3 SER CA C 59.890 . 1 20 3 3 SER CB C 60.610 . 1 21 3 3 SER N N 111.250 . 1 22 4 4 GLY H H 9.130 . 1 23 4 4 GLY HA2 H 4.081 . 2 24 4 4 GLY HA3 H 3.896 . 2 25 4 4 GLY C C 170.770 . 1 26 4 4 GLY CA C 44.040 . 1 27 4 4 GLY N N 111.720 . 1 28 5 5 THR H H 8.306 . 1 29 5 5 THR HA H 4.980 . 1 30 5 5 THR HB H 3.930 . 1 31 5 5 THR HG2 H 1.162 . 1 32 5 5 THR C C 172.600 . 1 33 5 5 THR CA C 62.800 . 1 34 5 5 THR CB C 68.690 . 1 35 5 5 THR CG2 C 22.330 . 1 36 5 5 THR N N 117.930 . 1 37 6 6 TRP H H 9.590 . 1 38 6 6 TRP HA H 5.180 . 1 39 6 6 TRP HB2 H 3.140 . 2 40 6 6 TRP HB3 H 3.316 . 2 41 6 6 TRP HD1 H 7.110 . 1 42 6 6 TRP HE1 H 9.630 . 1 43 6 6 TRP HE3 H 6.990 . 1 44 6 6 TRP HH2 H 7.000 . 1 45 6 6 TRP HZ2 H 7.400 . 1 46 6 6 TRP HZ3 H 6.800 . 1 47 6 6 TRP C C 175.170 . 1 48 6 6 TRP CA C 55.190 . 1 49 6 6 TRP CB C 31.720 . 1 50 6 6 TRP CD1 C 127.8 . 1 51 6 6 TRP CE3 C 118.2 . 1 52 6 6 TRP CH2 C 124 . 1 53 6 6 TRP CZ2 C 114.7 . 1 54 6 6 TRP N N 127.530 . 1 55 7 7 GLN H H 9.359 . 1 56 7 7 GLN HA H 5.052 . 1 57 7 7 GLN HB2 H 2.217 . 2 58 7 7 GLN HB3 H 2.047 . 2 59 7 7 GLN HE21 H 6.730 . 2 60 7 7 GLN HE22 H 7.710 . 2 61 7 7 GLN HG2 H 2.450 . 2 62 7 7 GLN HG3 H 2.305 . 2 63 7 7 GLN C C 175.870 . 1 64 7 7 GLN CA C 54.020 . 1 65 7 7 GLN CB C 31.700 . 1 66 7 7 GLN CG C 33.070 . 1 67 7 7 GLN N N 122.500 . 1 68 7 7 GLN NE2 N 112.940 . 1 69 8 8 VAL H H 8.590 . 1 70 8 8 VAL HA H 4.511 . 1 71 8 8 VAL HB H 2.060 . 1 72 8 8 VAL HG1 H 0.840 . 2 73 8 8 VAL HG2 H 0.970 . 2 74 8 8 VAL C C 175.850 . 1 75 8 8 VAL CA C 63.420 . 1 76 8 8 VAL CB C 31.720 . 1 77 8 8 VAL CG1 C 20.560 . 1 78 8 8 VAL CG2 C 22.330 . 1 79 8 8 VAL N N 131.500 . 1 80 9 9 TYR H H 9.595 . 1 81 9 9 TYR HA H 5.184 . 1 82 9 9 TYR HB2 H 2.889 . 2 83 9 9 TYR HB3 H 3.442 . 2 84 9 9 TYR HD1 H 7.160 . 3 85 9 9 TYR HE1 H 6.837 . 3 86 9 9 TYR C C 174.140 . 1 87 9 9 TYR CA C 56.370 . 1 88 9 9 TYR CB C 40.530 . 1 89 9 9 TYR CD1 C 134 . 3 90 9 9 TYR CE1 C 118.17 . 3 91 9 9 TYR N N 123.060 . 1 92 10 10 ALA H H 7.380 . 1 93 10 10 ALA HA H 4.720 . 1 94 10 10 ALA HB H 1.212 . 1 95 10 10 ALA C C 175.100 . 1 96 10 10 ALA CA C 51.660 . 1 97 10 10 ALA CB C 22.330 . 1 98 10 10 ALA N N 125.830 . 1 99 11 11 GLN H H 8.761 . 1 100 11 11 GLN HA H 5.289 . 1 101 11 11 GLN HB2 H 1.800 . 2 102 11 11 GLN HB3 H 1.750 . 2 103 11 11 GLN HG2 H 1.990 . 2 104 11 11 GLN HG3 H 1.800 . 2 105 11 11 GLN C C 174.400 . 1 106 11 11 GLN CA C 54.020 . 1 107 11 11 GLN CB C 32.310 . 1 108 11 11 GLN CG C 35.240 . 1 109 11 11 GLN N N 118.530 . 1 110 12 12 GLU H H 9.353 . 1 111 12 12 GLU HA H 4.670 . 1 112 12 12 GLU HB2 H 1.988 . 2 113 12 12 GLU HB3 H 2.079 . 2 114 12 12 GLU HG2 H 2.174 . 2 115 12 12 GLU HG3 H 2.338 . 2 116 12 12 GLU C C 176.600 . 1 117 12 12 GLU CA C 55.780 . 1 118 12 12 GLU CB C 31.720 . 1 119 12 12 GLU CG C 34.660 . 1 120 12 12 GLU N N 123.630 . 1 121 13 13 ASN H H 9.240 . 1 122 13 13 ASN HA H 4.780 . 1 123 13 13 ASN HB2 H 3.230 . 2 124 13 13 ASN HB3 H 3.540 . 2 125 13 13 ASN HD21 H 7.950 . 2 126 13 13 ASN HD22 H 7.210 . 2 127 13 13 ASN C C 175.720 . 1 128 13 13 ASN CA C 54.010 . 1 129 13 13 ASN CB C 44.800 . 1 130 13 13 ASN N N 117.430 . 1 131 13 13 ASN ND2 N 114.630 . 1 132 14 14 TYR HA H 4.540 . 1 133 14 14 TYR HB2 H 2.910 . 2 134 14 14 TYR HB3 H 3.110 . 2 135 14 14 TYR HD1 H 7.170 . 3 136 14 14 TYR HE1 H 6.820 . 3 137 14 14 TYR C C 177.100 . 1 138 14 14 TYR CA C 59.890 . 1 139 14 14 TYR CB C 39.350 . 1 140 14 14 TYR CD1 C 132.61 . 3 141 14 14 TYR CE1 C 118.17 . 3 142 14 14 TYR N N 118.530 . 1 143 15 15 GLU H H 8.970 . 1 144 15 15 GLU HA H 3.680 . 1 145 15 15 GLU HB2 H 2.070 . 2 146 15 15 GLU HG2 H 2.340 . 2 147 15 15 GLU C C 179.100 . 1 148 15 15 GLU CA C 61.070 . 1 149 15 15 GLU CB C 28.200 . 1 150 15 15 GLU CG C 37.000 . 1 151 15 15 GLU N N 117.930 . 1 152 16 16 GLU H H 9.020 . 1 153 16 16 GLU HA H 3.950 . 1 154 16 16 GLU HB2 H 2.070 . 2 155 16 16 GLU HG2 H 2.610 . 2 156 16 16 GLU HG3 H 2.410 . 2 157 16 16 GLU C C 179.200 . 1 158 16 16 GLU CA C 59.890 . 1 159 16 16 GLU CB C 28.200 . 1 160 16 16 GLU CG C 37.590 . 1 161 16 16 GLU N N 118.530 . 1 162 17 17 PHE H H 8.490 . 1 163 17 17 PHE HA H 4.130 . 1 164 17 17 PHE HB2 H 3.290 . 2 165 17 17 PHE HB3 H 3.480 . 2 166 17 17 PHE HD1 H 7.160 . 3 167 17 17 PHE HE1 H 7.310 . 3 168 17 17 PHE C C 176.000 . 1 169 17 17 PHE CA C 62.240 . 1 170 17 17 PHE CB C 39.930 . 1 171 17 17 PHE CD1 C 132.61 . 3 172 17 17 PHE CE1 C 129.5 . 3 173 17 17 PHE N N 124.190 . 1 174 18 18 LEU H H 8.460 . 1 175 18 18 LEU HA H 3.770 . 1 176 18 18 LEU HB2 H 1.170 . 2 177 18 18 LEU HB3 H 1.880 . 2 178 18 18 LEU HD1 H 0.660 . 2 179 18 18 LEU HD2 H 0.290 . 2 180 18 18 LEU HG H 1.650 . 1 181 18 18 LEU C C 179.500 . 1 182 18 18 LEU CA C 58.130 . 1 183 18 18 LEU CB C 41.100 . 1 184 18 18 LEU CD1 C 22.300 . 1 185 18 18 LEU CD2 C 25.850 . 1 186 18 18 LEU CG C 25.850 . 1 187 18 18 LEU N N 117.430 . 1 188 19 19 LYS H H 7.760 . 1 189 19 19 LYS HA H 4.120 . 1 190 19 19 LYS HB2 H 1.930 . 2 191 19 19 LYS HD2 H 1.740 . 2 192 19 19 LYS HE2 H 2.940 . 2 193 19 19 LYS HG2 H 1.450 . 2 194 19 19 LYS HG3 H 1.660 . 2 195 19 19 LYS C C 180.710 . 1 196 19 19 LYS CA C 58.720 . 1 197 19 19 LYS CB C 31.720 . 1 198 19 19 LYS CD C 29.140 . 1 199 19 19 LYS CE C 41.700 . 1 200 19 19 LYS CG C 25.260 . 1 201 19 19 LYS N N 116.830 . 1 202 20 20 ALA H H 8.050 . 1 203 20 20 ALA HA H 4.270 . 1 204 20 20 ALA HB H 1.620 . 1 205 20 20 ALA C C 179.050 . 1 206 20 20 ALA CA C 54.600 . 1 207 20 20 ALA CB C 17.630 . 1 208 20 20 ALA N N 125.880 . 1 209 21 21 LEU H H 7.330 . 1 210 21 21 LEU HA H 3.780 . 1 211 21 21 LEU HB2 H 1.260 . 2 212 21 21 LEU HB3 H 1.700 . 2 213 21 21 LEU HD1 H 0.490 . 2 214 21 21 LEU HD2 H 0.010 . 2 215 21 21 LEU HG H 1.240 . 1 216 21 21 LEU C C 175.540 . 1 217 21 21 LEU CA C 55.200 . 1 218 21 21 LEU CB C 41.700 . 1 219 21 21 LEU CD1 C 25.850 . 1 220 21 21 LEU CD2 C 21.740 . 1 221 21 21 LEU CG C 25.260 . 1 222 21 21 LEU N N 115.750 . 1 223 22 22 ALA H H 7.990 . 1 224 22 22 ALA HA H 4.010 . 1 225 22 22 ALA HB H 1.440 . 1 226 22 22 ALA C C 177.000 . 1 227 22 22 ALA CA C 52.260 . 1 228 22 22 ALA CB C 16.460 . 1 229 22 22 ALA N N 118.000 . 1 230 23 23 LEU H H 7.010 . 1 231 23 23 LEU HA H 4.440 . 1 232 23 23 LEU HB2 H 1.380 . 2 233 23 23 LEU HB3 H 1.350 . 2 234 23 23 LEU HD1 H 0.850 . 2 235 23 23 LEU HD2 H 0.860 . 2 236 23 23 LEU HG H 1.680 . 1 237 23 23 LEU C C 174.650 . 1 238 23 23 LEU CA C 53.440 . 1 239 23 23 LEU CB C 41.700 . 1 240 23 23 LEU CD1 C 24.000 . 1 241 23 23 LEU CD2 C 26.430 . 1 242 23 23 LEU CG C 28.020 . 1 243 23 23 LEU N N 119.130 . 1 244 24 24 PRO HA H 4.570 . 1 245 24 24 PRO HB2 H 2.520 . 2 246 24 24 PRO HB3 H 2.147 . 2 247 24 24 PRO HD2 H 4.060 . 2 248 24 24 PRO HD3 H 3.600 . 2 249 24 24 PRO HG2 H 2.140 . 2 250 24 24 PRO HG3 H 2.210 . 2 251 24 24 PRO C C 177.830 . 1 252 24 24 PRO CA C 62.240 . 1 253 24 24 PRO CB C 32.310 . 1 254 24 24 PRO CD C 50.500 . 1 255 24 24 PRO CG C 27.600 . 1 256 25 25 GLU H H 8.910 . 1 257 25 25 GLU HA H 3.900 . 1 258 25 25 GLU HB2 H 2.090 . 2 259 25 25 GLU HB3 H 2.150 . 2 260 25 25 GLU HG2 H 2.400 . 2 261 25 25 GLU HG3 H 2.390 . 2 262 25 25 GLU C C 178.140 . 1 263 25 25 GLU CA C 59.890 . 1 264 25 25 GLU CB C 29.370 . 1 265 25 25 GLU CG C 35.830 . 1 266 25 25 GLU N N 122.500 . 1 267 26 26 ASP H H 9.000 . 1 268 26 26 ASP HA H 4.410 . 1 269 26 26 ASP HB2 H 2.740 . 2 270 26 26 ASP HB3 H 2.610 . 2 271 26 26 ASP C C 178.610 . 1 272 26 26 ASP CA C 56.370 . 1 273 26 26 ASP CB C 39.350 . 1 274 26 26 ASP N N 116.310 . 1 275 27 27 LEU H H 7.440 . 1 276 27 27 LEU HA H 4.400 . 1 277 27 27 LEU HB2 H 1.840 . 2 278 27 27 LEU HB3 H 1.600 . 2 279 27 27 LEU HD1 H 0.950 . 2 280 27 27 LEU HD2 H 0.910 . 2 281 27 27 LEU HG H 1.820 . 1 282 27 27 LEU C C 178.480 . 1 283 27 27 LEU CA C 56.370 . 1 284 27 27 LEU CB C 41.210 . 1 285 27 27 LEU CD1 C 24.680 . 1 286 27 27 LEU CD2 C 22.900 . 1 287 27 27 LEU CG C 27.600 . 1 288 27 27 LEU N N 120.250 . 1 289 28 28 ILE H H 8.040 . 1 290 28 28 ILE HA H 3.430 . 1 291 28 28 ILE HB H 1.930 . 1 292 28 28 ILE HD1 H 0.750 . 1 293 28 28 ILE HG12 H 0.750 . 1 294 28 28 ILE HG13 H 1.620 . 1 295 28 28 ILE HG2 H 0.860 . 1 296 28 28 ILE C C 177.705 . 1 297 28 28 ILE CA C 66.350 . 1 298 28 28 ILE CB C 37.000 . 1 299 28 28 ILE CD1 C 12.930 . 1 300 28 28 ILE CG1 C 29.960 . 1 301 28 28 ILE CG2 C 16.460 . 1 302 28 28 ILE N N 121.930 . 1 303 29 29 LYS H H 7.830 . 1 304 29 29 LYS HA H 3.940 . 1 305 29 29 LYS HB2 H 1.930 . 2 306 29 29 LYS HD2 H 1.730 . 2 307 29 29 LYS HE2 H 3.010 . 2 308 29 29 LYS HG2 H 1.660 . 2 309 29 29 LYS HG3 H 1.460 . 2 310 29 29 LYS C C 179.200 . 1 311 29 29 LYS CA C 59.890 . 1 312 29 29 LYS CB C 31.700 . 1 313 29 29 LYS CD C 29.300 . 1 314 29 29 LYS CE C 42.280 . 1 315 29 29 LYS CG C 25.260 . 1 316 29 29 LYS N N 116.880 . 1 317 30 30 MET H H 7.290 . 1 318 30 30 MET HA H 4.268 . 1 319 30 30 MET HB2 H 2.360 . 2 320 30 30 MET HB3 H 2.180 . 2 321 30 30 MET HE H 2.160 . 1 322 30 30 MET HG2 H 2.790 . 2 323 30 30 MET HG3 H 2.580 . 2 324 30 30 MET C C 177.710 . 1 325 30 30 MET CA C 58.130 . 1 326 30 30 MET CB C 33.480 . 1 327 30 30 MET CE C 17.040 . 1 328 30 30 MET CG C 31.720 . 1 329 30 30 MET N N 116.880 . 1 330 31 31 ALA H H 8.410 . 1 331 31 31 ALA HA H 4.180 . 1 332 31 31 ALA HB H 1.590 . 1 333 31 31 ALA C C 180.650 . 1 334 31 31 ALA CA C 54.020 . 1 335 31 31 ALA CB C 19.980 . 1 336 31 31 ALA N N 120.250 . 1 337 32 32 ARG H H 8.000 . 1 338 32 32 ARG HA H 4.130 . 1 339 32 32 ARG HB2 H 1.930 . 2 340 32 32 ARG HB3 H 2.030 . 2 341 32 32 ARG HD2 H 3.250 . 2 342 32 32 ARG HG2 H 1.910 . 2 343 32 32 ARG HG3 H 1.710 . 2 344 32 32 ARG C C 176.805 . 1 345 32 32 ARG CA C 60.480 . 1 346 32 32 ARG CB C 30.540 . 1 347 32 32 ARG CD C 43.460 . 1 348 32 32 ARG CG C 27.600 . 1 349 32 32 ARG N N 118.540 . 1 350 33 33 ASP H H 7.980 . 1 351 33 33 ASP HA H 4.970 . 1 352 33 33 ASP HB2 H 2.980 . 2 353 33 33 ASP HB3 H 2.670 . 2 354 33 33 ASP C C 175.990 . 1 355 33 33 ASP CA C 54.000 . 1 356 33 33 ASP CB C 41.700 . 1 357 33 33 ASP N N 116.310 . 1 358 34 34 ILE H H 7.550 . 1 359 34 34 ILE HA H 4.150 . 1 360 34 34 ILE HB H 2.020 . 1 361 34 34 ILE HD1 H 0.920 . 1 362 34 34 ILE HG12 H 1.370 . 1 363 34 34 ILE HG13 H 1.770 . 1 364 34 34 ILE HG2 H 0.950 . 1 365 34 34 ILE C C 175.797 . 1 366 34 34 ILE CA C 61.070 . 1 367 34 34 ILE CB C 38.180 . 1 368 34 34 ILE CD1 C 12.930 . 1 369 34 34 ILE CG1 C 28.200 . 1 370 34 34 ILE CG2 C 17.630 . 1 371 34 34 ILE N N 120.870 . 1 372 35 35 LYS H H 8.990 . 1 373 35 35 LYS HA H 4.730 . 1 374 35 35 LYS HB2 H 1.940 . 2 375 35 35 LYS HB3 H 1.710 . 2 376 35 35 LYS HD2 H 1.660 . 2 377 35 35 LYS HE2 H 2.980 . 2 378 35 35 LYS HE3 H 3.070 . 2 379 35 35 LYS HG2 H 1.450 . 2 380 35 35 LYS HG3 H 1.210 . 2 381 35 35 LYS C C 173.200 . 1 382 35 35 LYS CA C 52.840 . 1 383 35 35 LYS CB C 32.890 . 1 384 35 35 LYS CD C 29.300 . 1 385 35 35 LYS CE C 42.280 . 1 386 35 35 LYS CG C 24.670 . 1 387 35 35 LYS N N 129.810 . 1 388 36 36 PRO HA H 4.730 . 1 389 36 36 PRO HB2 H 1.770 . 2 390 36 36 PRO HB3 H 2.180 . 2 391 36 36 PRO HD2 H 3.420 . 2 392 36 36 PRO HD3 H 3.900 . 2 393 36 36 PRO HG2 H 2.050 . 2 394 36 36 PRO C C 173.900 . 1 395 36 36 PRO CA C 62.800 . 1 396 36 36 PRO CB C 32.310 . 1 397 36 36 PRO CD C 51.090 . 1 398 36 36 PRO CG C 27.020 . 1 399 37 37 ILE H H 8.400 . 1 400 37 37 ILE HA H 5.090 . 1 401 37 37 ILE HB H 1.750 . 1 402 37 37 ILE HD1 H 0.940 . 1 403 37 37 ILE HG12 H 1.110 . 1 404 37 37 ILE HG13 H 1.776 . 1 405 37 37 ILE HG2 H 0.950 . 1 406 37 37 ILE C C 175.257 . 1 407 37 37 ILE CA C 62.670 . 1 408 37 37 ILE CB C 40.520 . 1 409 37 37 ILE CD1 C 13.520 . 1 410 37 37 ILE CG1 C 29.780 . 1 411 37 37 ILE CG2 C 17.700 . 1 412 37 37 ILE N N 121.380 . 1 413 38 38 VAL H H 9.550 . 1 414 38 38 VAL HA H 5.180 . 1 415 38 38 VAL HB H 2.118 . 1 416 38 38 VAL HG2 H 0.947 . 2 417 38 38 VAL C C 174.875 . 1 418 38 38 VAL CA C 61.060 . 1 419 38 38 VAL CB C 34.650 . 1 420 38 38 VAL CG2 C 20.570 . 1 421 38 38 VAL N N 128.690 . 1 422 39 39 GLU H H 9.710 . 1 423 39 39 GLU HA H 5.510 . 1 424 39 39 GLU HB2 H 2.170 . 2 425 39 39 GLU HB3 H 2.070 . 2 426 39 39 GLU HG2 H 2.330 . 2 427 39 39 GLU HG3 H 2.240 . 2 428 39 39 GLU C C 175.930 . 1 429 39 39 GLU CA C 54.020 . 1 430 39 39 GLU CB C 31.700 . 1 431 39 39 GLU CG C 36.400 . 1 432 39 39 GLU N N 128.130 . 1 433 40 40 ILE H H 9.760 . 1 434 40 40 ILE HA H 5.130 . 1 435 40 40 ILE HB H 2.460 . 1 436 40 40 ILE HD1 H 0.930 . 1 437 40 40 ILE HG12 H 1.260 . 1 438 40 40 ILE HG13 H 2.020 . 1 439 40 40 ILE HG2 H 0.980 . 1 440 40 40 ILE C C 175.960 . 1 441 40 40 ILE CA C 61.650 . 1 442 40 40 ILE CB C 40.520 . 1 443 40 40 ILE CD1 C 12.930 . 1 444 40 40 ILE CG1 C 28.780 . 1 445 40 40 ILE CG2 C 17.040 . 1 446 40 40 ILE N N 126.430 . 1 447 41 41 GLN H H 9.380 . 1 448 41 41 GLN HA H 4.740 . 1 449 41 41 GLN HB2 H 1.980 . 2 450 41 41 GLN HB3 H 2.090 . 2 451 41 41 GLN HE21 H 6.880 . 2 452 41 41 GLN HE22 H 7.670 . 2 453 41 41 GLN HG2 H 2.310 . 2 454 41 41 GLN C C 173.420 . 1 455 41 41 GLN CA C 54.590 . 1 456 41 41 GLN CB C 31.130 . 1 457 41 41 GLN CG C 33.000 . 1 458 41 41 GLN N N 128.130 . 1 459 41 41 GLN NE2 N 111.810 . 1 460 42 42 GLN H H 8.310 . 1 461 42 42 GLN HA H 4.440 . 1 462 42 42 GLN HB2 H 1.110 . 2 463 42 42 GLN HB3 H 1.770 . 2 464 42 42 GLN HE21 H 7.720 . 2 465 42 42 GLN HE22 H 6.960 . 2 466 42 42 GLN HG2 H 1.140 . 2 467 42 42 GLN HG3 H 1.840 . 2 468 42 42 GLN C C 174.500 . 1 469 42 42 GLN CA C 54.020 . 1 470 42 42 GLN CB C 29.960 . 1 471 42 42 GLN CG C 32.310 . 1 472 42 42 GLN N N 125.880 . 1 473 42 42 GLN NE2 N 108.430 . 1 474 43 43 LYS H H 8.290 . 1 475 43 43 LYS HA H 4.420 . 1 476 43 43 LYS HB2 H 1.680 . 2 477 43 43 LYS HB3 H 1.810 . 2 478 43 43 LYS HD2 H 1.680 . 2 479 43 43 LYS HE2 H 2.940 . 2 480 43 43 LYS HG2 H 1.330 . 2 481 43 43 LYS C C 175.990 . 1 482 43 43 LYS CA C 54.020 . 1 483 43 43 LYS CB C 32.890 . 1 484 43 43 LYS CD C 29.300 . 1 485 43 43 LYS CE C 41.700 . 1 486 43 43 LYS CG C 24.090 . 1 487 43 43 LYS N N 129.810 . 1 488 44 44 GLY H H 9.040 . 1 489 44 44 GLY HA2 H 3.660 . 2 490 44 44 GLY HA3 H 4.020 . 2 491 44 44 GLY C C 173.790 . 1 492 44 44 GLY CA C 47.570 . 1 493 44 44 GLY N N 116.880 . 1 494 45 45 ASP H H 8.920 . 1 495 45 45 ASP HA H 4.920 . 1 496 45 45 ASP HB2 H 2.720 . 2 497 45 45 ASP HB3 H 3.170 . 2 498 45 45 ASP C C 174.220 . 1 499 45 45 ASP CA C 54.000 . 1 500 45 45 ASP CB C 38.420 . 1 501 45 45 ASP N N 127.530 . 1 502 46 46 ASP H H 8.090 . 1 503 46 46 ASP HA H 5.290 . 1 504 46 46 ASP HB2 H 2.970 . 2 505 46 46 ASP HB3 H 2.760 . 2 506 46 46 ASP C C 174.779 . 1 507 46 46 ASP CA C 54.020 . 1 508 46 46 ASP CB C 41.100 . 1 509 46 46 ASP N N 120.250 . 1 510 47 47 PHE H H 9.360 . 1 511 47 47 PHE HA H 5.050 . 1 512 47 47 PHE HB2 H 1.380 . 2 513 47 47 PHE HB3 H 1.790 . 2 514 47 47 PHE HD1 H 6.800 . 3 515 47 47 PHE HE1 H 6.930 . 3 516 47 47 PHE C C 176.260 . 1 517 47 47 PHE CA C 56.370 . 1 518 47 47 PHE CB C 42.870 . 1 519 47 47 PHE CD1 C 130.89 . 3 520 47 47 PHE CE1 C 130.89 . 3 521 47 47 PHE N N 122.500 . 1 522 48 48 VAL H H 8.580 . 1 523 48 48 VAL HA H 5.140 . 1 524 48 48 VAL HB H 1.870 . 1 525 48 48 VAL HG1 H 0.910 . 2 526 48 48 VAL HG2 H 0.950 . 2 527 48 48 VAL C C 175.370 . 1 528 48 48 VAL CA C 62.200 . 1 529 48 48 VAL CB C 33.200 . 1 530 48 48 VAL CG1 C 20.600 . 1 531 48 48 VAL CG2 C 21.150 . 1 532 48 48 VAL N N 121.930 . 1 533 49 49 VAL H H 9.440 . 1 534 49 49 VAL HA H 5.140 . 1 535 49 49 VAL HB H 2.110 . 1 536 49 49 VAL HG1 H 1.070 . 2 537 49 49 VAL HG2 H 0.920 . 2 538 49 49 VAL C C 175.840 . 1 539 49 49 VAL CA C 61.040 . 1 540 49 49 VAL CB C 33.660 . 1 541 49 49 VAL CG1 C 21.180 . 1 542 49 49 VAL CG2 C 18.490 . 1 543 49 49 VAL N N 128.130 . 1 544 50 50 THR H H 9.810 . 1 545 50 50 THR HA H 5.530 . 1 546 50 50 THR HB H 4.170 . 1 547 50 50 THR HG2 H 0.950 . 1 548 50 50 THR C C 173.450 . 1 549 50 50 THR CA C 61.070 . 1 550 50 50 THR CB C 70.460 . 1 551 50 50 THR CG2 C 21.740 . 1 552 50 50 THR N N 128.130 . 1 553 51 51 SER H H 9.380 . 1 554 51 51 SER HA H 5.380 . 1 555 51 51 SER HB2 H 3.870 . 2 556 51 51 SER C C 173.450 . 1 557 51 51 SER CA C 56.960 . 1 558 51 51 SER CB C 64.590 . 1 559 51 51 SER N N 123.630 . 1 560 52 52 LYS H H 9.610 . 1 561 52 52 LYS HA H 5.270 . 1 562 52 52 LYS HB2 H 1.870 . 2 563 52 52 LYS HB3 H 1.790 . 2 564 52 52 LYS HD2 H 1.730 . 2 565 52 52 LYS HD3 H 1.610 . 2 566 52 52 LYS HE2 H 2.780 . 2 567 52 52 LYS HG2 H 1.410 . 2 568 52 52 LYS C C 175.850 . 1 569 52 52 LYS CA C 56.370 . 1 570 52 52 LYS CB C 33.140 . 1 571 52 52 LYS CD C 29.370 . 1 572 52 52 LYS CE C 41.700 . 1 573 52 52 LYS CG C 25.260 . 1 574 52 52 LYS N N 125.220 . 1 575 53 53 THR H H 8.630 . 1 576 53 53 THR HA H 5.040 . 1 577 53 53 THR HB H 4.580 . 1 578 53 53 THR HG2 H 1.230 . 1 579 53 53 THR C C 172.990 . 1 580 53 53 THR CA C 59.290 . 1 581 53 53 THR CB C 69.290 . 1 582 53 53 THR CG2 C 22.330 . 1 583 53 53 THR N N 115.190 . 1 584 54 54 PRO HA H 4.390 . 1 585 54 54 PRO HB2 H 1.910 . 2 586 54 54 PRO HB3 H 2.540 . 2 587 54 54 PRO HD2 H 4.040 . 2 588 54 54 PRO HD3 H 3.760 . 2 589 54 54 PRO HG2 H 2.090 . 2 590 54 54 PRO HG3 H 2.260 . 2 591 54 54 PRO C C 177.230 . 1 592 54 54 PRO CA C 65.760 . 1 593 54 54 PRO CB C 31.720 . 1 594 54 54 PRO CD C 50.500 . 1 595 54 54 PRO CG C 28.200 . 1 596 55 55 ARG H H 7.960 . 1 597 55 55 ARG HA H 4.540 . 1 598 55 55 ARG HB2 H 2.060 . 2 599 55 55 ARG HB3 H 1.670 . 2 600 55 55 ARG HD2 H 3.250 . 2 601 55 55 ARG HD3 H 3.190 . 2 602 55 55 ARG HG2 H 1.570 . 2 603 55 55 ARG HG3 H 1.630 . 2 604 55 55 ARG C C 175.430 . 1 605 55 55 ARG CA C 55.190 . 1 606 55 55 ARG CB C 31.720 . 1 607 55 55 ARG CD C 42.870 . 1 608 55 55 ARG CG C 27.020 . 1 609 55 55 ARG N N 111.250 . 1 610 56 56 GLN H H 7.510 . 1 611 56 56 GLN HA H 4.930 . 1 612 56 56 GLN HB2 H 2.050 . 2 613 56 56 GLN HB3 H 1.910 . 2 614 56 56 GLN HE21 H 7.470 . 2 615 56 56 GLN HE22 H 7.000 . 2 616 56 56 GLN HG2 H 2.360 . 2 617 56 56 GLN HG3 H 2.200 . 2 618 56 56 GLN C C 173.670 . 1 619 56 56 GLN CA C 58.390 . 1 620 56 56 GLN CB C 31.720 . 1 621 56 56 GLN CG C 33.480 . 1 622 56 56 GLN N N 118.000 . 1 623 56 56 GLN NE2 N 111.250 . 1 624 57 57 THR H H 8.630 . 1 625 57 57 THR HA H 5.530 . 1 626 57 57 THR HB H 4.030 . 1 627 57 57 THR HG2 H 1.160 . 1 628 57 57 THR C C 173.300 . 1 629 57 57 THR CA C 64.450 . 1 630 57 57 THR CB C 71.630 . 1 631 57 57 THR CG2 C 21.150 . 1 632 57 57 THR N N 121.380 . 1 633 58 58 VAL H H 8.920 . 1 634 58 58 VAL HA H 5.100 . 1 635 58 58 VAL HB H 2.010 . 1 636 58 58 VAL HG2 H 0.960 . 2 637 58 58 VAL C C 173.800 . 1 638 58 58 VAL CA C 54.600 . 1 639 58 58 VAL CB C 34.660 . 1 640 58 58 VAL CG2 C 21.100 . 1 641 58 58 VAL N N 125.320 . 1 642 59 59 THR H H 8.830 . 1 643 59 59 THR HA H 5.320 . 1 644 59 59 THR HB H 3.860 . 1 645 59 59 THR HG2 H 1.170 . 1 646 59 59 THR C C 172.980 . 1 647 59 59 THR CA C 61.650 . 1 648 59 59 THR CB C 71.040 . 1 649 59 59 THR CG2 C 21.740 . 1 650 59 59 THR N N 124.190 . 1 651 60 60 ASN H H 9.340 . 1 652 60 60 ASN HA H 5.400 . 1 653 60 60 ASN HB2 H 2.760 . 2 654 60 60 ASN HB3 H 2.600 . 2 655 60 60 ASN HD21 H 8.540 . 2 656 60 60 ASN HD22 H 8.150 . 2 657 60 60 ASN C C 172.850 . 1 658 60 60 ASN CA C 52.260 . 1 659 60 60 ASN CB C 43.460 . 1 660 60 60 ASN N N 124.730 . 1 661 60 60 ASN ND2 N 118.530 . 1 662 61 61 SER H H 8.890 . 1 663 61 61 SER HA H 5.490 . 1 664 61 61 SER HB2 H 3.950 . 2 665 61 61 SER C C 172.560 . 1 666 61 61 SER CA C 56.370 . 1 667 61 61 SER CB C 65.600 . 1 668 61 61 SER N N 115.130 . 1 669 62 62 PHE H H 8.330 . 1 670 62 62 PHE HA H 5.060 . 1 671 62 62 PHE HB2 H 3.290 . 2 672 62 62 PHE HB3 H 3.060 . 2 673 62 62 PHE HD1 H 6.540 . 3 674 62 62 PHE HE1 H 6.380 . 3 675 62 62 PHE C C 172.600 . 1 676 62 62 PHE CA C 56.370 . 1 677 62 62 PHE CB C 40.520 . 1 678 62 62 PHE CD1 C 131.68 . 3 679 62 62 PHE CE1 C 128.8 . 3 680 62 62 PHE N N 117.430 . 1 681 63 63 THR H H 9.710 . 1 682 63 63 THR HA H 5.550 . 1 683 63 63 THR HB H 3.820 . 1 684 63 63 THR HG2 H 1.500 . 1 685 63 63 THR C C 175.450 . 1 686 63 63 THR CA C 61.060 . 1 687 63 63 THR CB C 71.630 . 1 688 63 63 THR CG2 C 21.740 . 1 689 63 63 THR N N 119.630 . 1 690 64 64 LEU H H 9.250 . 1 691 64 64 LEU HA H 4.410 . 1 692 64 64 LEU HB2 H 1.690 . 2 693 64 64 LEU HB3 H 1.970 . 2 694 64 64 LEU HD1 H 1.260 . 2 695 64 64 LEU HD2 H 0.694 . 2 696 64 64 LEU HG H 2.350 . 1 697 64 64 LEU C C 178.310 . 1 698 64 64 LEU CA C 56.370 . 1 699 64 64 LEU CB C 41.700 . 1 700 64 64 LEU CD1 C 27.020 . 1 701 64 64 LEU CD2 C 22.910 . 1 702 64 64 LEU CG C 26.430 . 1 703 64 64 LEU N N 126.430 . 1 704 65 65 GLY H H 9.1210 . 1 705 65 65 GLY HA2 H 4.280 . 2 706 65 65 GLY HA3 H 3.240 . 2 707 65 65 GLY C C 173.200 . 1 708 65 65 GLY CA C 45.800 . 1 709 65 65 GLY N N 107.310 . 1 710 66 66 LYS H H 7.990 . 1 711 66 66 LYS HA H 4.790 . 1 712 66 66 LYS HB2 H 1.970 . 2 713 66 66 LYS HB3 H 1.830 . 2 714 66 66 LYS HD2 H 1.780 . 2 715 66 66 LYS HE2 H 3.090 . 2 716 66 66 LYS HG2 H 1.410 . 2 717 66 66 LYS C C 175.500 . 1 718 66 66 LYS CA C 54.000 . 1 719 66 66 LYS CB C 34.660 . 1 720 66 66 LYS CD C 29.370 . 1 721 66 66 LYS CE C 42.280 . 1 722 66 66 LYS CG C 24.100 . 1 723 66 66 LYS N N 120.820 . 1 724 67 67 GLU H H 8.880 . 1 725 67 67 GLU HA H 4.290 . 1 726 67 67 GLU HB2 H 2.000 . 2 727 67 67 GLU HB3 H 1.940 . 2 728 67 67 GLU HG2 H 2.070 . 2 729 67 67 GLU C C 174.820 . 1 730 67 67 GLU CA C 58.720 . 1 731 67 67 GLU CB C 29.960 . 1 732 67 67 GLU N N 129.250 . 1 733 68 68 ALA H H 9.430 . 1 734 68 68 ALA HA H 4.920 . 1 735 68 68 ALA HB H 1.670 . 1 736 68 68 ALA C C 175.630 . 1 737 68 68 ALA CA C 50.490 . 1 738 68 68 ALA CB C 22.910 . 1 739 68 68 ALA N N 130.330 . 1 740 69 69 ASP H H 8.380 . 1 741 69 69 ASP HA H 5.210 . 1 742 69 69 ASP HB2 H 2.650 . 2 743 69 69 ASP C C 175.100 . 1 744 69 69 ASP CA C 53.440 . 1 745 69 69 ASP CB C 41.700 . 1 746 69 69 ASP N N 119.630 . 1 747 70 70 ILE H H 9.120 . 1 748 70 70 ILE HA H 4.540 . 1 749 70 70 ILE HB H 1.930 . 1 750 70 70 ILE HD1 H 0.570 . 1 751 70 70 ILE HG12 H 1.110 . 1 752 70 70 ILE HG13 H 1.420 . 1 753 70 70 ILE HG2 H 0.660 . 1 754 70 70 ILE C C 175.390 . 1 755 70 70 ILE CA C 56.960 . 1 756 70 70 ILE CB C 38.760 . 1 757 70 70 ILE CD1 C 9.410 . 1 758 70 70 ILE CG1 C 27.020 . 1 759 70 70 ILE CG2 C 17.050 . 1 760 70 70 ILE N N 126.430 . 1 761 71 71 THR H H 9.460 . 1 762 71 71 THR HA H 5.310 . 1 763 71 71 THR HB H 4.020 . 1 764 71 71 THR HG2 H 1.360 . 1 765 71 71 THR C C 174.985 . 1 766 71 71 THR CA C 61.650 . 1 767 71 71 THR CB C 69.870 . 1 768 71 71 THR CG2 C 21.150 . 1 769 71 71 THR N N 123.630 . 1 770 72 72 THR H H 9.090 . 1 771 72 72 THR HA H 4.350 . 1 772 72 72 THR HB H 3.930 . 1 773 72 72 THR HG2 H 1.340 . 1 774 72 72 THR C C 177.400 . 1 775 72 72 THR CA C 61.460 . 1 776 72 72 THR CB C 69.870 . 1 777 72 72 THR CG2 C 20.570 . 1 778 72 72 THR N N 116.880 . 1 779 73 73 MET HA H 4.140 . 1 780 73 73 MET HB2 H 2.660 . 2 781 73 73 MET HB3 H 2.740 . 2 782 73 73 MET HE H 2.070 . 1 783 73 73 MET HG2 H 2.230 . 2 784 73 73 MET HG3 H 2.040 . 2 785 73 73 MET C C 176.100 . 1 786 73 73 MET CA C 58.700 . 1 787 73 73 MET CB C 33.480 . 1 788 73 73 MET CE C 17.630 . 1 789 74 74 ASP H H 8.590 . 1 790 74 74 ASP HA H 4.637 . 1 791 74 74 ASP HB2 H 2.963 . 2 792 74 74 ASP HB3 H 2.360 . 2 793 74 74 ASP C C 175.130 . 1 794 74 74 ASP CA C 52.850 . 1 795 74 74 ASP CB C 39.350 . 1 796 74 74 ASP N N 112.930 . 1 797 75 75 GLY H H 7.980 . 1 798 75 75 GLY HA2 H 3.660 . 2 799 75 75 GLY HA3 H 4.160 . 2 800 75 75 GLY C C 174.725 . 1 801 75 75 GLY CA C 45.800 . 1 802 75 75 GLY N N 107.880 . 1 803 76 76 LYS H H 7.850 . 1 804 76 76 LYS HA H 4.396 . 1 805 76 76 LYS HB2 H 1.850 . 2 806 76 76 LYS HB3 H 1.770 . 2 807 76 76 LYS HD2 H 1.597 . 2 808 76 76 LYS HE2 H 2.970 . 2 809 76 76 LYS HG2 H 1.493 . 2 810 76 76 LYS C C 174.820 . 1 811 76 76 LYS CA C 55.780 . 1 812 76 76 LYS CB C 32.890 . 1 813 76 76 LYS CD C 28.890 . 1 814 76 76 LYS CE C 42.100 . 1 815 76 76 LYS CG C 24.400 . 1 816 76 76 LYS N N 121.380 . 1 817 77 77 LYS H H 8.210 . 1 818 77 77 LYS HA H 5.410 . 1 819 77 77 LYS HB2 H 1.930 . 2 820 77 77 LYS HB3 H 1.760 . 2 821 77 77 LYS HD2 H 1.670 . 2 822 77 77 LYS HE2 H 2.940 . 2 823 77 77 LYS HG2 H 1.490 . 2 824 77 77 LYS C C 176.200 . 1 825 77 77 LYS CA C 54.600 . 1 826 77 77 LYS CB C 34.060 . 1 827 77 77 LYS CD C 28.780 . 1 828 77 77 LYS CE C 41.830 . 1 829 77 77 LYS CG C 24.670 . 1 830 77 77 LYS N N 119.130 . 1 831 78 78 LEU H H 9.310 . 1 832 78 78 LEU HA H 4.790 . 1 833 78 78 LEU HB2 H 1.660 . 2 834 78 78 LEU HD1 H 0.730 . 2 835 78 78 LEU HD2 H 0.710 . 2 836 78 78 LEU HG H 1.430 . 1 837 78 78 LEU C C 175.100 . 1 838 78 78 LEU CA C 54.000 . 1 839 78 78 LEU CB C 44.630 . 1 840 78 78 LEU CD1 C 25.260 . 1 841 78 78 LEU CD2 C 27.030 . 1 842 78 78 LEU CG C 27.020 . 1 843 78 78 LEU N N 123.630 . 1 844 79 79 LYS H H 8.430 . 1 845 79 79 LYS HA H 5.530 . 1 846 79 79 LYS HB2 H 1.760 . 2 847 79 79 LYS HD2 H 1.760 . 2 848 79 79 LYS HE2 H 2.980 . 2 849 79 79 LYS HG2 H 1.430 . 2 850 79 79 LYS CA C 54.020 . 1 851 79 79 LYS CB C 32.890 . 1 852 79 79 LYS CD C 28.780 . 1 853 79 79 LYS CE C 42.290 . 1 854 79 79 LYS CG C 24.080 . 1 855 79 79 LYS N N 121.930 . 1 856 80 80 CYS H H 8.910 . 1 857 80 80 CYS HA H 4.990 . 1 858 80 80 CYS HB2 H 2.990 . 2 859 80 80 CYS HB3 H 2.670 . 2 860 80 80 CYS C C 175.870 . 1 861 80 80 CYS CA C 56.940 . 1 862 80 80 CYS CB C 31.130 . 1 863 80 80 CYS N N 117.930 . 1 864 81 81 THR H H 8.620 . 1 865 81 81 THR HA H 5.210 . 1 866 81 81 THR HB H 3.910 . 1 867 81 81 THR HG2 H 0.670 . 1 868 81 81 THR C C 172.330 . 1 869 81 81 THR CA C 61.070 . 1 870 81 81 THR CB C 69.870 . 1 871 81 81 THR CG2 C 21.150 . 1 872 81 81 THR N N 116.330 . 1 873 82 82 VAL H H 9.510 . 1 874 82 82 VAL HA H 4.313 . 1 875 82 82 VAL HB H 1.310 . 1 876 82 82 VAL HG1 H -0.100 . 2 877 82 82 VAL HG2 H 0.450 . 2 878 82 82 VAL C C 175.200 . 1 879 82 82 VAL CA C 61.060 . 1 880 82 82 VAL CB C 32.300 . 1 881 82 82 VAL CG1 C 17.630 . 1 882 82 82 VAL CG2 C 21.740 . 1 883 82 82 VAL N N 132.030 . 1 884 83 83 HIS H H 8.802 . 1 885 83 83 HIS HA H 4.973 . 1 886 83 83 HIS HB2 H 2.890 . 2 887 83 83 HIS HB3 H 3.080 . 2 888 83 83 HIS HD2 H 7.060 . 1 889 83 83 HIS C C 173.400 . 1 890 83 83 HIS CA C 55.020 . 1 891 83 83 HIS CB C 34.000 . 1 892 83 83 HIS CD2 C 120.58 . 1 893 83 83 HIS N N 124.190 . 1 894 84 84 LEU H H 8.833 . 1 895 84 84 LEU HA H 5.355 . 1 896 84 84 LEU HB2 H 1.484 . 2 897 84 84 LEU HB3 H 1.974 . 2 898 84 84 LEU HD1 H 1.050 . 2 899 84 84 LEU HD2 H 0.968 . 2 900 84 84 LEU HG H 1.550 . 1 901 84 84 LEU C C 176.400 . 1 902 84 84 LEU CA C 53.710 . 1 903 84 84 LEU CB C 44.050 . 1 904 84 84 LEU CD1 C 25.850 . 1 905 84 84 LEU CD2 C 23.500 . 1 906 84 84 LEU CG C 27.200 . 1 907 84 84 LEU N N 122.500 . 1 908 85 85 ALA H H 9.406 . 1 909 85 85 ALA HA H 4.760 . 1 910 85 85 ALA HB H 1.340 . 1 911 85 85 ALA C C 176.900 . 1 912 85 85 ALA CA C 51.080 . 1 913 85 85 ALA CB C 20.460 . 1 914 85 85 ALA N N 130.380 . 1 915 86 86 ASN HA H 4.450 . 1 916 86 86 ASN HB2 H 3.111 . 2 917 86 86 ASN HB3 H 2.803 . 2 918 86 86 ASN HD21 H 7.700 . 2 919 86 86 ASN HD22 H 7.010 . 2 920 86 86 ASN C C 175.200 . 1 921 86 86 ASN CA C 54.020 . 1 922 86 86 ASN CB C 34.790 . 1 923 86 86 ASN ND2 N 112.930 . 1 924 87 87 GLY H H 8.600 . 1 925 87 87 GLY HA2 H 3.757 . 2 926 87 87 GLY HA3 H 4.326 . 2 927 87 87 GLY C C 172.970 . 1 928 87 87 GLY CA C 45.800 . 1 929 87 87 GLY N N 102.830 . 1 930 88 88 LYS H H 7.927 . 1 931 88 88 LYS HA H 5.108 . 1 932 88 88 LYS HB2 H 1.820 . 2 933 88 88 LYS HD2 H 1.610 . 2 934 88 88 LYS HE2 H 2.910 . 2 935 88 88 LYS HG2 H 1.310 . 2 936 88 88 LYS HG3 H 1.460 . 2 937 88 88 LYS C C 175.280 . 1 938 88 88 LYS CA C 54.590 . 1 939 88 88 LYS CB C 34.660 . 1 940 88 88 LYS CD C 29.960 . 1 941 88 88 LYS CE C 42.870 . 1 942 88 88 LYS CG C 24.670 . 1 943 88 88 LYS N N 120.230 . 1 944 89 89 LEU H H 8.610 . 1 945 89 89 LEU HA H 5.200 . 1 946 89 89 LEU HB2 H 2.637 . 2 947 89 89 LEU HD1 H -0.130 . 2 948 89 89 LEU HD2 H 0.240 . 2 949 89 89 LEU HG H 1.980 . 1 950 89 89 LEU C C 175.400 . 1 951 89 89 LEU CA C 54.000 . 1 952 89 89 LEU CB C 41.700 . 1 953 89 89 LEU CD1 C 24.090 . 1 954 89 89 LEU CD2 C 23.500 . 1 955 89 89 LEU CG C 35.830 . 1 956 89 89 LEU N N 122.430 . 1 957 90 90 VAL H H 9.470 . 1 958 90 90 VAL HA H 4.558 . 1 959 90 90 VAL HB H 2.020 . 1 960 90 90 VAL HG2 H 0.940 . 2 961 90 90 VAL C C 175.020 . 1 962 90 90 VAL CA C 61.200 . 1 963 90 90 VAL CB C 32.550 . 1 964 90 90 VAL CG2 C 21.150 . 1 965 90 90 VAL N N 122.500 . 1 966 91 91 THR H H 8.830 . 1 967 91 91 THR HA H 4.760 . 1 968 91 91 THR HB H 4.078 . 1 969 91 91 THR HG2 H 1.200 . 1 970 91 91 THR C C 173.200 . 1 971 91 91 THR CA C 62.190 . 1 972 91 91 THR CB C 69.870 . 1 973 91 91 THR CG2 C 21.440 . 1 974 91 91 THR N N 124.190 . 1 975 92 92 LYS H H 9.170 . 1 976 92 92 LYS HA H 4.758 . 1 977 92 92 LYS HB2 H 1.790 . 2 978 92 92 LYS HB3 H 1.830 . 2 979 92 92 LYS HD2 H 1.629 . 2 980 92 92 LYS HE2 H 2.930 . 2 981 92 92 LYS HG2 H 1.400 . 2 982 92 92 LYS C C 174.440 . 1 983 92 92 LYS CA C 55.180 . 1 984 92 92 LYS CB C 35.240 . 1 985 92 92 LYS CD C 29.370 . 1 986 92 92 LYS CE C 41.970 . 1 987 92 92 LYS CG C 24.090 . 1 988 92 92 LYS N N 125.330 . 1 989 93 93 SER H H 8.320 . 1 990 93 93 SER HB2 H 3.880 . 2 991 93 93 SER C C 173.740 . 1 992 93 93 SER CA C 55.200 . 1 993 93 93 SER CB C 62.000 . 1 994 93 93 SER N N 118.030 . 1 995 94 94 GLU H H 8.760 . 1 996 94 94 GLU HA H 4.310 . 1 997 94 94 GLU CA C 54.100 . 1 998 94 94 GLU N N 120.810 . 1 999 95 95 LYS HB2 H 2.170 . 2 1000 95 95 LYS HB3 H 2.020 . 2 1001 95 95 LYS HD2 H 1.698 . 2 1002 95 95 LYS HE2 H 3.030 . 2 1003 95 95 LYS HE3 H 3.126 . 2 1004 95 95 LYS HG2 H 1.665 . 2 1005 95 95 LYS HG3 H 1.480 . 2 1006 95 95 LYS CB C 34.650 . 1 1007 95 95 LYS CD C 31.900 . 1 1008 95 95 LYS CE C 42.400 . 1 1009 95 95 LYS CG C 25.260 . 1 1010 96 96 PHE H H 7.140 . 1 1011 96 96 PHE HA H 5.810 . 1 1012 96 96 PHE HB2 H 3.490 . 2 1013 96 96 PHE HB3 H 3.340 . 2 1014 96 96 PHE HD1 H 7.170 . 3 1015 96 96 PHE HE1 H 6.950 . 3 1016 96 96 PHE CA C 56.350 . 1 1017 96 96 PHE CB C 43.460 . 1 1018 96 96 PHE CD1 C 132.95 . 3 1019 96 96 PHE CE1 C 132.95 . 3 1020 96 96 PHE N N 113.530 . 1 1021 97 97 SER H H 8.660 . 1 1022 97 97 SER HA H 5.810 . 1 1023 97 97 SER HB2 H 4.010 . 2 1024 97 97 SER HB3 H 3.950 . 2 1025 97 97 SER CA C 57.540 . 1 1026 97 97 SER CB C 66.350 . 1 1027 97 97 SER N N 111.810 . 1 1028 98 98 HIS H H 9.440 . 1 1029 98 98 HIS HA H 5.780 . 1 1030 98 98 HIS HB2 H 3.220 . 2 1031 98 98 HIS HB3 H 3.180 . 2 1032 98 98 HIS HD2 H 9.415 . 1 1033 98 98 HIS CA C 58.580 . 1 1034 98 98 HIS CB C 35.240 . 1 1035 98 98 HIS N N 125.830 . 1 1036 99 99 GLU HA H 5.410 . 1 1037 99 99 GLU HB2 H 1.950 . 2 1038 99 99 GLU HG2 H 2.210 . 2 1039 99 99 GLU HG3 H 2.240 . 2 1040 99 99 GLU CA C 54.600 . 1 1041 99 99 GLU CB C 34.060 . 1 1042 99 99 GLU CG C 37.000 . 1 1043 100 100 GLN H H 9.060 . 1 1044 100 100 GLN HA H 5.150 . 1 1045 100 100 GLN HB2 H 1.740 . 2 1046 100 100 GLN HE21 H 7.040 . 2 1047 100 100 GLN HE22 H 6.500 . 2 1048 100 100 GLN HG2 H 2.060 . 2 1049 100 100 GLN CA C 53.000 . 1 1050 100 100 GLN CB C 34.060 . 1 1051 100 100 GLN N N 124.730 . 1 1052 101 101 GLU H H 9.110 . 1 1053 101 101 GLU HA H 5.110 . 1 1054 101 101 GLU HB2 H 2.060 . 2 1055 101 101 GLU HB3 H 1.940 . 2 1056 101 101 GLU C C 173.630 . 1 1057 101 101 GLU CA C 54.600 . 1 1058 101 101 GLU CB C 33.480 . 1 1059 101 101 GLU N N 126.430 . 1 1060 102 102 VAL H H 8.900 . 1 1061 102 102 VAL HA H 4.650 . 1 1062 102 102 VAL HB H 1.489 . 1 1063 102 102 VAL HG1 H 0.830 . 2 1064 102 102 VAL HG2 H 0.500 . 2 1065 102 102 VAL C C 175.060 . 1 1066 102 102 VAL CA C 61.020 . 1 1067 102 102 VAL CB C 34.060 . 1 1068 102 102 VAL CG1 C 21.160 . 1 1069 102 102 VAL CG2 C 22.910 . 1 1070 102 102 VAL N N 125.310 . 1 1071 103 103 LYS H H 9.007 . 1 1072 103 103 LYS HA H 4.660 . 1 1073 103 103 LYS HB2 H 1.820 . 2 1074 103 103 LYS HB3 H 1.750 . 2 1075 103 103 LYS HD2 H 1.680 . 2 1076 103 103 LYS HE2 H 2.990 . 2 1077 103 103 LYS HG2 H 1.400 . 2 1078 103 103 LYS C C 176.600 . 1 1079 103 103 LYS CA C 55.180 . 1 1080 103 103 LYS CB C 33.480 . 1 1081 103 103 LYS CD C 29.370 . 1 1082 103 103 LYS CE C 41.680 . 1 1083 103 103 LYS CG C 24.090 . 1 1084 103 103 LYS N N 129.210 . 1 1085 104 104 GLY H H 9.190 . 1 1086 104 104 GLY HA2 H 3.760 . 2 1087 104 104 GLY HA3 H 4.080 . 2 1088 104 104 GLY C C 174.000 . 1 1089 104 104 GLY CA C 47.380 . 1 1090 104 104 GLY N N 117.410 . 1 1091 105 105 ASN H H 9.120 . 1 1092 105 105 ASN HA H 5.050 . 1 1093 105 105 ASN HB2 H 3.330 . 2 1094 105 105 ASN HB3 H 2.970 . 2 1095 105 105 ASN HD21 H 7.110 . 2 1096 105 105 ASN HD22 H 7.800 . 2 1097 105 105 ASN C C 173.440 . 1 1098 105 105 ASN CA C 52.830 . 1 1099 105 105 ASN CB C 39.350 . 1 1100 105 105 ASN N N 126.410 . 1 1101 106 106 GLU H H 8.153 . 1 1102 106 106 GLU HA H 5.610 . 1 1103 106 106 GLU HB2 H 2.466 . 2 1104 106 106 GLU HB3 H 2.195 . 2 1105 106 106 GLU HG2 H 2.428 . 2 1106 106 106 GLU HG3 H 2.584 . 2 1107 106 106 GLU C C 173.490 . 1 1108 106 106 GLU CA C 55.200 . 1 1109 106 106 GLU CB C 32.890 . 1 1110 106 106 GLU CG C 36.410 . 1 1111 106 106 GLU N N 120.250 . 1 1112 107 107 MET H H 8.970 . 1 1113 107 107 MET HA H 5.137 . 1 1114 107 107 MET HB2 H 1.500 . 2 1115 107 107 MET HB3 H 0.470 . 2 1116 107 107 MET HE H 1.150 . 1 1117 107 107 MET HG2 H 1.860 . 2 1118 107 107 MET HG3 H 2.040 . 2 1119 107 107 MET C C 174.790 . 1 1120 107 107 MET CA C 54.320 . 1 1121 107 107 MET CB C 35.830 . 1 1122 107 107 MET CE C 15.280 . 1 1123 107 107 MET CG C 30.540 . 1 1124 107 107 MET N N 124.190 . 1 1125 108 108 VAL H H 9.140 . 1 1126 108 108 VAL HA H 4.820 . 1 1127 108 108 VAL HB H 1.983 . 1 1128 108 108 VAL HG2 H 0.960 . 2 1129 108 108 VAL C C 175.200 . 1 1130 108 108 VAL CA C 61.040 . 1 1131 108 108 VAL CB C 34.070 . 1 1132 108 108 VAL CG2 C 20.670 . 1 1133 108 108 VAL N N 126.440 . 1 1134 109 109 GLU H H 9.169 . 1 1135 109 109 GLU HA H 5.440 . 1 1136 109 109 GLU HB2 H 1.980 . 2 1137 109 109 GLU HG2 H 2.160 . 2 1138 109 109 GLU HG3 H 1.990 . 2 1139 109 109 GLU C C 174.260 . 1 1140 109 109 GLU CA C 53.700 . 1 1141 109 109 GLU CB C 32.290 . 1 1142 109 109 GLU CG C 37.490 . 1 1143 109 109 GLU N N 128.110 . 1 1144 110 110 THR H H 8.920 . 1 1145 110 110 THR HA H 5.174 . 1 1146 110 110 THR HB H 3.928 . 1 1147 110 110 THR HG2 H 1.080 . 1 1148 110 110 THR C C 174.780 . 1 1149 110 110 THR CA C 60.700 . 1 1150 110 110 THR CB C 69.870 . 1 1151 110 110 THR CG2 C 21.160 . 1 1152 110 110 THR N N 119.130 . 1 1153 111 111 ILE H H 9.410 . 1 1154 111 111 ILE HA H 5.320 . 1 1155 111 111 ILE HB H 1.760 . 1 1156 111 111 ILE HD1 H 0.967 . 1 1157 111 111 ILE HG12 H 1.010 . 1 1158 111 111 ILE HG13 H 1.800 . 1 1159 111 111 ILE HG2 H 1.170 . 1 1160 111 111 ILE C C 174.820 . 1 1161 111 111 ILE CA C 60.310 . 1 1162 111 111 ILE CB C 40.520 . 1 1163 111 111 ILE CD1 C 13.480 . 1 1164 111 111 ILE CG1 C 28.780 . 1 1165 111 111 ILE CG2 C 18.800 . 1 1166 111 111 ILE N N 128.110 . 1 1167 112 112 THR H H 9.346 . 1 1168 112 112 THR HA H 5.840 . 1 1169 112 112 THR HB H 4.080 . 1 1170 112 112 THR HG2 H 1.169 . 1 1171 112 112 THR C C 173.920 . 1 1172 112 112 THR CA C 61.070 . 1 1173 112 112 THR CB C 70.460 . 1 1174 112 112 THR CG2 C 21.010 . 1 1175 112 112 THR N N 123.630 . 1 1176 113 113 PHE H H 9.330 . 1 1177 113 113 PHE HA H 4.861 . 1 1178 113 113 PHE HB2 H 3.310 . 2 1179 113 113 PHE HB3 H 2.816 . 2 1180 113 113 PHE HD1 H 7.090 . 3 1181 113 113 PHE HE1 H 7.310 . 3 1182 113 113 PHE C C 175.430 . 1 1183 113 113 PHE CA C 58.700 . 1 1184 113 113 PHE CB C 43.150 . 1 1185 113 113 PHE CD1 C 132.61 . 3 1186 113 113 PHE CE1 C 130.55 . 3 1187 113 113 PHE N N 125.330 . 1 1188 114 114 GLY H H 8.485 . 1 1189 114 114 GLY HA2 H 3.500 . 2 1190 114 114 GLY HA3 H 3.500 . 2 1191 114 114 GLY C C 175.180 . 1 1192 114 114 GLY CA C 46.700 . 1 1193 114 114 GLY N N 115.730 . 1 1194 115 115 GLY H H 8.582 . 1 1195 115 115 GLY HA2 H 3.637 . 2 1196 115 115 GLY HA3 H 4.196 . 2 1197 115 115 GLY C C 173.680 . 1 1198 115 115 GLY CA C 44.480 . 1 1199 115 115 GLY N N 105.040 . 1 1200 116 116 VAL H H 8.199 . 1 1201 116 116 VAL HA H 4.353 . 1 1202 116 116 VAL HB H 2.361 . 1 1203 116 116 VAL HG1 H 1.040 . 2 1204 116 116 VAL HG2 H 1.159 . 2 1205 116 116 VAL C C 174.100 . 1 1206 116 116 VAL CA C 61.650 . 1 1207 116 116 VAL CB C 33.970 . 1 1208 116 116 VAL CG1 C 21.690 . 1 1209 116 116 VAL CG2 C 21.740 . 1 1210 116 116 VAL N N 123.630 . 1 1211 117 117 THR H H 8.797 . 1 1212 117 117 THR HA H 5.323 . 1 1213 117 117 THR HB H 3.912 . 1 1214 117 117 THR HG2 H 1.084 . 1 1215 117 117 THR C C 173.510 . 1 1216 117 117 THR CA C 61.650 . 1 1217 117 117 THR CB C 69.840 . 1 1218 117 117 THR CG2 C 21.150 . 1 1219 117 117 THR N N 123.030 . 1 1220 118 118 LEU H H 9.491 . 1 1221 118 118 LEU HA H 4.800 . 1 1222 118 118 LEU HB2 H 0.730 . 2 1223 118 118 LEU HB3 H 1.280 . 2 1224 118 118 LEU HD1 H 0.860 . 2 1225 118 118 LEU HD2 H 0.310 . 2 1226 118 118 LEU HG H 1.110 . 1 1227 118 118 LEU C C 175.250 . 1 1228 118 118 LEU CA C 53.420 . 1 1229 118 118 LEU CB C 43.970 . 1 1230 118 118 LEU CD1 C 24.090 . 1 1231 118 118 LEU CD2 C 25.850 . 1 1232 118 118 LEU CG C 27.020 . 1 1233 118 118 LEU N N 131.530 . 1 1234 119 119 ILE H H 7.902 . 1 1235 119 119 ILE HA H 5.127 . 1 1236 119 119 ILE HB H 1.688 . 1 1237 119 119 ILE HD1 H 0.840 . 1 1238 119 119 ILE HG12 H 1.110 . 1 1239 119 119 ILE HG13 H 1.510 . 1 1240 119 119 ILE HG2 H 0.757 . 1 1241 119 119 ILE C C 175.450 . 1 1242 119 119 ILE CA C 59.780 . 1 1243 119 119 ILE CB C 39.350 . 1 1244 119 119 ILE CD1 C 13.430 . 1 1245 119 119 ILE CG1 C 27.610 . 1 1246 119 119 ILE CG2 C 17.040 . 1 1247 119 119 ILE N N 125.320 . 1 1248 120 120 ARG H H 9.550 . 1 1249 120 120 ARG HA H 5.420 . 1 1250 120 120 ARG HB2 H 1.990 . 2 1251 120 120 ARG HD2 H 2.990 . 2 1252 120 120 ARG HG2 H 1.720 . 2 1253 120 120 ARG C C 174.890 . 1 1254 120 120 ARG CA C 54.610 . 1 1255 120 120 ARG CB C 34.060 . 1 1256 120 120 ARG CD C 41.700 . 1 1257 120 120 ARG CG C 28.780 . 1 1258 120 120 ARG N N 126.430 . 1 1259 121 121 ARG H H 9.250 . 1 1260 121 121 ARG HA H 5.410 . 1 1261 121 121 ARG HB2 H 1.180 . 2 1262 121 121 ARG HB3 H 1.940 . 2 1263 121 121 ARG HD2 H 3.010 . 2 1264 121 121 ARG HD3 H 3.330 . 2 1265 121 121 ARG HG2 H 1.530 . 2 1266 121 121 ARG HG3 H 1.420 . 2 1267 121 121 ARG C C 174.780 . 1 1268 121 121 ARG CA C 54.770 . 1 1269 121 121 ARG CB C 31.650 . 1 1270 121 121 ARG CD C 42.870 . 1 1271 121 121 ARG CG C 28.780 . 1 1272 121 121 ARG N N 128.130 . 1 1273 122 122 SER H H 9.617 . 1 1274 122 122 SER HA H 5.819 . 1 1275 122 122 SER HB2 H 3.809 . 2 1276 122 122 SER HB3 H 3.930 . 2 1277 122 122 SER C C 172.460 . 1 1278 122 122 SER CA C 57.540 . 1 1279 122 122 SER CB C 66.939 . 1 1280 122 122 SER N N 118.000 . 1 1281 123 123 LYS H H 8.699 . 1 1282 123 123 LYS HA H 5.801 . 1 1283 123 123 LYS HB2 H 2.013 . 2 1284 123 123 LYS HD2 H 1.547 . 2 1285 123 123 LYS HE2 H 2.622 . 2 1286 123 123 LYS HG2 H 1.654 . 2 1287 123 123 LYS HG3 H 1.555 . 2 1288 123 123 LYS C C 175.440 . 1 1289 123 123 LYS CA C 53.430 . 1 1290 123 123 LYS CB C 35.830 . 1 1291 123 123 LYS CD C 29.370 . 1 1292 123 123 LYS CE C 41.700 . 1 1293 123 123 LYS CG C 24.670 . 1 1294 123 123 LYS N N 120.260 . 1 1295 124 124 ARG H H 8.256 . 1 1296 124 124 ARG HA H 4.040 . 1 1297 124 124 ARG HB2 H 1.408 . 2 1298 124 124 ARG HB3 H 1.165 . 2 1299 124 124 ARG HD2 H 2.889 . 2 1300 124 124 ARG HD3 H 3.034 . 2 1301 124 124 ARG HG2 H 0.840 . 2 1302 124 124 ARG HG3 H 0.790 . 2 1303 124 124 ARG C C 176.530 . 1 1304 124 124 ARG CA C 56.960 . 1 1305 124 124 ARG CB C 30.540 . 1 1306 124 124 ARG CD C 42.870 . 1 1307 124 124 ARG CG C 27.020 . 1 1308 124 124 ARG N N 124.780 . 1 1309 125 125 VAL H H 8.363 . 1 1310 125 125 VAL HA H 4.076 . 1 1311 125 125 VAL HB H 2.050 . 1 1312 125 125 VAL HG1 H 0.855 . 2 1313 125 125 VAL HG2 H 0.960 . 2 1314 125 125 VAL C C 180.930 . 1 1315 125 125 VAL CA C 63.700 . 1 1316 125 125 VAL CB C 33.480 . 1 1317 125 125 VAL CG1 C 20.550 . 1 1318 125 125 VAL CG2 C 21.740 . 1 1319 125 125 VAL N N 128.690 . 1 stop_ save_