data_15084 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of cl-BABP complexed to chenodeoxycholic acid ; _BMRB_accession_number 15084 _BMRB_flat_file_name bmr15084.str _Entry_type original _Submission_date 2006-12-22 _Accession_date 2006-12-22 _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 Eliseo Tommaso . . 2 Ragona Laura . . 3 Catalano Maddalena . . 4 Assfalf Michael . . 5 Paci Maurizio . . 6 Zetta Lucia . . 7 Molinari Henriette . . 8 Cicero Daniel O. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 744 "13C chemical shifts" 596 "15N chemical shifts" 123 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-10-03 update BMRB 'update the ligand saveframe' 2008-02-11 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and dynamic determinants of ligand binding in the ternary complex of chicken liver bile acid binding protein with two bile salts revealed by NMR. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17929837 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eliseo Tommaso . . 2 Ragona Laura . . 3 Catalano Maddalena . . 4 Assfalf Michael . . 5 Paci Maurizio . . 6 Zetta Lucia . . 7 Molinari Henriette . . 8 Cicero Daniel O. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 46 _Journal_issue 44 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12557 _Page_last 12567 _Year 2007 _Details . loop_ _Keyword 'bile acid' binding chenodeoxycholic NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CDA-BABP complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cl-BABP $cl-BABP CDA-1 $JN3 CDA-2 $JN3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'bile acid binding' stop_ _Database_query_date . _Details 'cl-BABP complexed to two chenodeoxycholic acid molecules' save_ ######################## # Monomeric polymers # ######################## save_cl-BABP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cl-BABP _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'bile acids binding' stop_ _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 2015-02-06 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 15854 Gd(III)-chelate 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_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 Wed Oct 5 10:50:22 2011 ; 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 $cl-BABP 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 _Variant _Vector_name $cl-BABP 'recombinant technology' . Escherichia coli BL21 DE3 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 $cl-BABP 1.2 mM '[U-100% 13C; U-100% 15N]' $JN3 3 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cl-BABP 1.2 mM '[U-100% 13C; U-100% 15N]' $JN3 3 mM 'natural abundance' H2O 100 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cl-BABP 1.2 mM '[U-100% 13C; U-100% 15N]' $JN3 3 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 400 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_(H)CCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_2 save_ save_3D_H(C)CH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)CH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_13C-edited_13C-filtered_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited 13C-filtered NOESY' _Sample_label $sample_2 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' 0.15 . M pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details 'anisotropic sample: Pf1 14 mg/ml, NaCl 150 mM' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.45 . M pH 7.0 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $citation_1 $citation_1 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $citation_1 $citation_1 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $citation_1 $citation_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_ _Software_label $NMRPipe stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D CBCA(CO)NH' '3D (H)CCH-TOCSY' '3D H(C)CH-TOCSY' '3D 1H-13C NOESY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name cl-BABP _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 4.493 0.03 1 2 1 1 ALA HB H 1.376 0.03 1 3 1 1 ALA C C 177.300 0.1 1 4 1 1 ALA CA C 52.720 0.1 1 5 1 1 ALA CB C 18.890 0.1 1 6 2 2 PHE H H 8.436 0.03 1 7 2 2 PHE HA H 4.382 0.03 1 8 2 2 PHE HB2 H 2.960 0.03 2 9 2 2 PHE HB3 H 3.288 0.03 2 10 2 2 PHE HD1 H 7.320 0.03 1 11 2 2 PHE HD2 H 7.320 0.03 1 12 2 2 PHE HE1 H 7.180 0.03 1 13 2 2 PHE HE2 H 7.180 0.03 1 14 2 2 PHE HZ H 7.520 0.03 1 15 2 2 PHE C C 175.500 0.1 1 16 2 2 PHE CA C 60.800 0.1 1 17 2 2 PHE CB C 40.430 0.1 1 18 2 2 PHE CD1 C 129.300 0.1 1 19 2 2 PHE CD2 C 129.300 0.1 1 20 2 2 PHE CZ C 128.900 0.1 1 21 2 2 PHE N N 116.200 0.1 1 22 3 3 SER H H 7.952 0.03 1 23 3 3 SER HA H 4.382 0.03 1 24 3 3 SER HB2 H 3.999 0.03 1 25 3 3 SER HB3 H 3.999 0.03 1 26 3 3 SER C C 174.100 0.1 1 27 3 3 SER CA C 59.770 0.1 1 28 3 3 SER CB C 63.780 0.1 1 29 3 3 SER N N 111.150 0.1 1 30 4 4 GLY H H 9.035 0.03 1 31 4 4 GLY HA2 H 3.780 0.03 2 32 4 4 GLY HA3 H 4.054 0.03 2 33 4 4 GLY C C 170.700 0.1 1 34 4 4 GLY CA C 44.040 0.1 1 35 4 4 GLY N N 111.300 0.1 1 36 5 5 THR H H 8.164 0.03 1 37 5 5 THR HA H 4.984 0.03 1 38 5 5 THR HB H 3.835 0.03 1 39 5 5 THR HG2 H 1.070 0.03 1 40 5 5 THR C C 172.500 0.1 1 41 5 5 THR CA C 62.310 0.1 1 42 5 5 THR CB C 68.808 0.1 1 43 5 5 THR CG2 C 22.190 0.1 1 44 5 5 THR N N 117.600 0.1 1 45 6 6 TRP H H 9.626 0.03 1 46 6 6 TRP HA H 5.146 0.03 1 47 6 6 TRP HB2 H 3.070 0.03 2 48 6 6 TRP HB3 H 3.030 0.03 2 49 6 6 TRP HD1 H 6.950 0.03 1 50 6 6 TRP HE1 H 9.410 0.03 1 51 6 6 TRP HE3 H 6.930 0.03 1 52 6 6 TRP HZ2 H 7.300 0.03 1 53 6 6 TRP HZ3 H 6.780 0.03 1 54 6 6 TRP HH2 H 6.990 0.03 1 55 6 6 TRP C C 174.900 0.1 1 56 6 6 TRP CA C 55.160 0.1 1 57 6 6 TRP CB C 32.130 0.1 1 58 6 6 TRP CD1 C 125.200 0.1 1 59 6 6 TRP CE3 C 116.500 0.1 1 60 6 6 TRP CZ2 C 112.200 0.1 1 61 6 6 TRP CH2 C 121.500 0.1 1 62 6 6 TRP N N 127.300 0.1 1 63 7 7 GLN H H 9.287 0.03 1 64 7 7 GLN HA H 4.929 0.03 1 65 7 7 GLN HB2 H 1.960 0.03 2 66 7 7 GLN HB3 H 2.085 0.03 2 67 7 7 GLN HG2 H 2.207 0.03 2 68 7 7 GLN HG3 H 2.404 0.03 2 69 7 7 GLN C C 175.600 0.1 1 70 7 7 GLN CA C 53.900 0.1 1 71 7 7 GLN CB C 31.900 0.1 1 72 7 7 GLN CG C 33.600 0.1 1 73 7 7 GLN CD C 179.240 0.1 1 74 7 7 GLN N N 121.699 0.1 1 75 8 8 VAL H H 8.215 0.03 1 76 8 8 VAL HA H 4.450 0.03 1 77 8 8 VAL HB H 1.910 0.03 1 78 8 8 VAL HG1 H 0.740 0.03 2 79 8 8 VAL HG2 H 0.820 0.03 2 80 8 8 VAL C C 175.100 0.1 1 81 8 8 VAL CA C 63.000 0.1 1 82 8 8 VAL CB C 31.800 0.1 1 83 8 8 VAL CG1 C 19.800 0.1 1 84 8 8 VAL CG2 C 21.600 0.1 1 85 8 8 VAL N N 131.184 0.1 1 86 9 9 TYR H H 9.519 0.03 1 87 9 9 TYR HA H 5.082 0.03 1 88 9 9 TYR HB2 H 2.796 0.03 2 89 9 9 TYR HB3 H 3.343 0.03 2 90 9 9 TYR HD1 H 7.098 0.03 1 91 9 9 TYR HD2 H 7.098 0.03 1 92 9 9 TYR HE1 H 6.796 0.03 3 93 9 9 TYR HE2 H 6.790 0.03 3 94 9 9 TYR C C 173.800 0.1 1 95 9 9 TYR CA C 56.480 0.1 1 96 9 9 TYR CB C 40.690 0.1 1 97 9 9 TYR CD1 C 131.500 0.1 1 98 9 9 TYR CD2 C 131.500 0.1 1 99 9 9 TYR CE1 C 116.100 0.1 1 100 9 9 TYR CE2 C 116.100 0.1 1 101 9 9 TYR N N 123.200 0.1 1 102 10 10 ALA H H 7.275 0.03 1 103 10 10 ALA HA H 4.664 0.03 1 104 10 10 ALA HB H 1.060 0.03 1 105 10 10 ALA C C 174.800 0.1 1 106 10 10 ALA CA C 51.780 0.1 1 107 10 10 ALA CB C 21.650 0.1 1 108 10 10 ALA N N 125.600 0.1 1 109 11 11 GLN H H 8.729 0.03 1 110 11 11 GLN HA H 5.199 0.03 1 111 11 11 GLN HB2 H 1.670 0.03 1 112 11 11 GLN HB3 H 1.670 0.03 1 113 11 11 GLN HG2 H 1.720 0.03 2 114 11 11 GLN HG3 H 1.910 0.03 2 115 11 11 GLN C C 174.000 0.1 1 116 11 11 GLN CA C 54.050 0.1 1 117 11 11 GLN CB C 31.600 0.1 1 118 11 11 GLN CG C 34.300 0.1 1 119 11 11 GLN CD C 177.200 0.1 1 120 11 11 GLN N N 118.700 0.1 1 121 12 12 GLU H H 8.983 0.03 1 122 12 12 GLU HA H 4.505 0.03 1 123 12 12 GLU HB2 H 1.887 0.03 2 124 12 12 GLU HB3 H 2.049 0.03 2 125 12 12 GLU HG2 H 2.177 0.03 2 126 12 12 GLU HG3 H 2.240 0.03 2 127 12 12 GLU C C 175.400 0.1 1 128 12 12 GLU CA C 55.620 0.1 1 129 12 12 GLU CB C 31.300 0.1 1 130 12 12 GLU CG C 35.533 0.1 1 131 12 12 GLU CD C 182.900 0.1 1 132 12 12 GLU N N 123.700 0.1 1 133 13 13 ASN H H 9.083 0.03 1 134 13 13 ASN HA H 4.701 0.03 1 135 13 13 ASN HB2 H 3.370 0.03 2 136 13 13 ASN HB3 H 3.206 0.03 2 137 13 13 ASN HD21 H 7.040 0.03 2 138 13 13 ASN HD22 H 7.680 0.03 2 139 13 13 ASN C C 175.300 0.1 1 140 13 13 ASN CA C 53.900 0.1 1 141 13 13 ASN CB C 36.647 0.1 1 142 13 13 ASN CG C 178.590 0.1 1 143 13 13 ASN N N 117.900 0.1 1 144 14 14 TYR H H 7.808 0.03 1 145 14 14 TYR HA H 4.327 0.03 1 146 14 14 TYR HB2 H 2.851 0.03 2 147 14 14 TYR HB3 H 3.015 0.03 2 148 14 14 TYR HD1 H 7.055 0.03 1 149 14 14 TYR HD2 H 7.055 0.03 1 150 14 14 TYR HE1 H 6.840 0.03 1 151 14 14 TYR HE2 H 6.840 0.03 1 152 14 14 TYR C C 176.400 0.1 1 153 14 14 TYR CA C 60.340 0.1 1 154 14 14 TYR CB C 39.040 0.1 1 155 14 14 TYR CD1 C 129.900 0.1 1 156 14 14 TYR CD2 C 129.900 0.1 1 157 14 14 TYR CE1 C 115.500 0.1 1 158 14 14 TYR CE2 C 115.500 0.1 1 159 14 14 TYR N N 118.000 0.1 1 160 15 15 GLU H H 8.954 0.03 1 161 15 15 GLU HA H 3.479 0.03 1 162 15 15 GLU HB2 H 1.976 0.03 2 163 15 15 GLU HB3 H 1.920 0.03 2 164 15 15 GLU HG2 H 2.167 0.03 2 165 15 15 GLU HG3 H 2.216 0.03 2 166 15 15 GLU C C 178.600 0.1 1 167 15 15 GLU CA C 60.770 0.1 1 168 15 15 GLU CB C 28.390 0.1 1 169 15 15 GLU CG C 37.000 0.1 1 170 15 15 GLU CD C 183.040 0.1 1 171 15 15 GLU N N 118.500 0.1 1 172 16 16 GLU H H 9.008 0.03 1 173 16 16 GLU HA H 3.831 0.03 1 174 16 16 GLU HB2 H 1.960 0.03 2 175 16 16 GLU HB3 H 2.002 0.03 2 176 16 16 GLU HG2 H 2.490 0.03 2 177 16 16 GLU HG3 H 2.290 0.03 2 178 16 16 GLU C C 179.000 0.1 1 179 16 16 GLU CA C 59.840 0.1 1 180 16 16 GLU CB C 28.700 0.1 1 181 16 16 GLU CG C 37.010 0.1 1 182 16 16 GLU CD C 183.540 0.1 1 183 16 16 GLU N N 118.300 0.1 1 184 17 17 PHE H H 8.313 0.03 1 185 17 17 PHE HA H 3.941 0.03 1 186 17 17 PHE HB2 H 3.281 0.03 2 187 17 17 PHE HB3 H 3.164 0.03 2 188 17 17 PHE HD1 H 6.920 0.03 1 189 17 17 PHE HD2 H 6.920 0.03 1 190 17 17 PHE HE1 H 7.150 0.03 1 191 17 17 PHE HE2 H 7.150 0.03 1 192 17 17 PHE HZ H 6.830 0.03 1 193 17 17 PHE C C 175.900 0.1 1 194 17 17 PHE CA C 62.290 0.1 1 195 17 17 PHE CB C 40.100 0.1 1 196 17 17 PHE CD1 C 129.600 0.1 1 197 17 17 PHE CD2 C 129.600 0.1 1 198 17 17 PHE CE1 C 129.100 0.1 1 199 17 17 PHE CE2 C 129.100 0.1 1 200 17 17 PHE CZ C 126.700 0.1 1 201 17 17 PHE N N 123.400 0.1 1 202 18 18 LEU H H 8.247 0.03 1 203 18 18 LEU HA H 3.661 0.03 1 204 18 18 LEU HB2 H 1.060 0.03 2 205 18 18 LEU HB3 H 1.720 0.03 2 206 18 18 LEU HG H 1.550 0.03 1 207 18 18 LEU HD1 H 0.210 0.03 2 208 18 18 LEU HD2 H 0.580 0.03 2 209 18 18 LEU C C 178.900 0.1 1 210 18 18 LEU CA C 57.860 0.1 1 211 18 18 LEU CB C 40.550 0.1 1 212 18 18 LEU CG C 25.420 0.1 1 213 18 18 LEU CD1 C 25.090 0.1 1 214 18 18 LEU CD2 C 21.550 0.1 1 215 18 18 LEU N N 116.800 0.1 1 216 19 19 LYS H H 7.753 0.03 1 217 19 19 LYS HA H 3.945 0.03 1 218 19 19 LYS HB2 H 1.800 0.03 1 219 19 19 LYS HB3 H 1.800 0.03 1 220 19 19 LYS HG2 H 1.539 0.03 2 221 19 19 LYS HG3 H 1.350 0.03 2 222 19 19 LYS HD2 H 1.660 0.03 1 223 19 19 LYS HD3 H 1.660 0.03 1 224 19 19 LYS HE2 H 2.860 0.03 1 225 19 19 LYS HE3 H 2.860 0.03 1 226 19 19 LYS C C 180.400 0.1 1 227 19 19 LYS CA C 58.820 0.1 1 228 19 19 LYS CB C 31.500 0.1 1 229 19 19 LYS CG C 25.108 0.1 1 230 19 19 LYS CD C 28.500 0.1 1 231 19 19 LYS CE C 41.700 0.1 1 232 19 19 LYS N N 116.400 0.1 1 233 20 20 ALA H H 7.914 0.03 1 234 20 20 ALA HA H 4.102 0.03 1 235 20 20 ALA HB H 1.484 0.03 1 236 20 20 ALA C C 178.800 0.1 1 237 20 20 ALA CA C 54.800 0.1 1 238 20 20 ALA CB C 17.430 0.1 1 239 20 20 ALA N N 126.400 0.1 1 240 21 21 LEU H H 7.360 0.03 1 241 21 21 LEU HA H 3.349 0.03 1 242 21 21 LEU HB2 H 1.101 0.03 2 243 21 21 LEU HB3 H 1.265 0.03 2 244 21 21 LEU HG H 0.888 0.03 1 245 21 21 LEU HD1 H -0.164 0.03 2 246 21 21 LEU HD2 H 0.185 0.03 2 247 21 21 LEU C C 176.000 0.1 1 248 21 21 LEU CA C 55.000 0.1 1 249 21 21 LEU CB C 42.630 0.1 1 250 21 21 LEU CG C 24.770 0.1 1 251 21 21 LEU CD1 C 22.190 0.1 1 252 21 21 LEU CD2 C 24.780 0.1 1 253 21 21 LEU N N 116.700 0.1 1 254 22 22 ALA H H 7.828 0.03 1 255 22 22 ALA HA H 3.879 0.03 1 256 22 22 ALA HB H 1.351 0.03 1 257 22 22 ALA C C 177.000 0.1 1 258 22 22 ALA CA C 52.170 0.1 1 259 22 22 ALA CB C 15.482 0.1 1 260 22 22 ALA N N 118.200 0.1 1 261 23 23 LEU H H 6.823 0.03 1 262 23 23 LEU HA H 4.350 0.03 1 263 23 23 LEU HB2 H 1.260 0.03 1 264 23 23 LEU HB3 H 1.260 0.03 1 265 23 23 LEU HG H 1.620 0.03 1 266 23 23 LEU HD1 H 0.720 0.03 2 267 23 23 LEU HD2 H 0.710 0.03 2 268 23 23 LEU C C 173.800 0.1 1 269 23 23 LEU CA C 53.290 0.1 1 270 23 23 LEU CB C 40.340 0.1 1 271 23 23 LEU CG C 26.500 0.1 1 272 23 23 LEU CD1 C 26.478 0.1 1 273 23 23 LEU CD2 C 22.460 0.1 1 274 23 23 LEU N N 118.000 0.1 1 275 24 24 PRO HA H 4.385 0.03 1 276 24 24 PRO HB2 H 1.921 0.03 2 277 24 24 PRO HB3 H 2.448 0.03 2 278 24 24 PRO HG2 H 2.090 0.03 1 279 24 24 PRO HG3 H 2.090 0.03 1 280 24 24 PRO HD2 H 3.950 0.03 2 281 24 24 PRO HD3 H 3.440 0.03 2 282 24 24 PRO C C 177.700 0.1 1 283 24 24 PRO CA C 62.320 0.1 1 284 24 24 PRO CB C 31.910 0.1 1 285 24 24 PRO CG C 27.800 0.1 1 286 24 24 PRO CD C 15.000 0.1 1 287 25 25 GLU H H 8.840 0.03 1 288 25 25 GLU HA H 3.784 0.03 1 289 25 25 GLU HB2 H 2.035 0.03 1 290 25 25 GLU HB3 H 2.035 0.03 1 291 25 25 GLU HG2 H 2.264 0.03 1 292 25 25 GLU HG3 H 2.264 0.03 1 293 25 25 GLU C C 178.200 0.1 1 294 25 25 GLU CA C 59.830 0.1 1 295 25 25 GLU CB C 29.300 0.1 1 296 25 25 GLU CG C 35.993 0.1 1 297 25 25 GLU CD C 183.230 0.1 1 298 25 25 GLU N N 123.700 0.1 1 299 26 26 ASP H H 8.905 0.03 1 300 26 26 ASP HA H 4.294 0.03 1 301 26 26 ASP HB2 H 2.503 0.03 2 302 26 26 ASP HB3 H 2.636 0.03 2 303 26 26 ASP C C 178.100 0.1 1 304 26 26 ASP CA C 56.700 0.1 1 305 26 26 ASP CB C 39.500 0.1 1 306 26 26 ASP CG C 179.280 0.1 1 307 26 26 ASP N N 116.500 0.1 1 308 27 27 LEU H H 7.197 0.03 1 309 27 27 LEU HA H 4.241 0.03 1 310 27 27 LEU HB2 H 1.574 0.03 2 311 27 27 LEU HB3 H 1.812 0.03 2 312 27 27 LEU HG H 1.534 0.03 1 313 27 27 LEU HD1 H 0.940 0.03 2 314 27 27 LEU HD2 H 0.910 0.03 2 315 27 27 LEU C C 177.800 0.1 1 316 27 27 LEU CA C 58.900 0.1 1 317 27 27 LEU CB C 41.620 0.1 1 318 27 27 LEU CG C 26.990 0.1 1 319 27 27 LEU CD1 C 23.650 0.1 1 320 27 27 LEU CD2 C 25.620 0.1 1 321 27 27 LEU N N 121.700 0.1 1 322 28 28 ILE H H 7.835 0.03 1 323 28 28 ILE HA H 3.179 0.03 1 324 28 28 ILE HB H 1.770 0.03 1 325 28 28 ILE HG12 H 1.530 0.03 1 326 28 28 ILE HG13 H 1.530 0.03 1 327 28 28 ILE HG2 H 0.738 0.03 1 328 28 28 ILE HD1 H 0.605 0.03 1 329 28 28 ILE C C 177.500 0.1 1 330 28 28 ILE CA C 66.508 0.1 1 331 28 28 ILE CB C 37.110 0.1 1 332 28 28 ILE CG1 C 29.550 0.1 1 333 28 28 ILE CG2 C 16.290 0.1 1 334 28 28 ILE CD1 C 47.860 0.1 1 335 28 28 ILE N N 119.900 0.1 1 336 29 29 LYS H H 7.753 0.03 1 337 29 29 LYS HA H 3.877 0.03 1 338 29 29 LYS HB2 H 1.851 0.03 1 339 29 29 LYS HB3 H 1.851 0.03 1 340 29 29 LYS HG2 H 1.350 0.03 2 341 29 29 LYS HG3 H 1.540 0.03 2 342 29 29 LYS HD2 H 1.670 0.03 1 343 29 29 LYS HD3 H 1.670 0.03 1 344 29 29 LYS HE2 H 2.900 0.03 1 345 29 29 LYS HE3 H 2.900 0.03 1 346 29 29 LYS C C 179.100 0.1 1 347 29 29 LYS CA C 59.530 0.1 1 348 29 29 LYS CB C 32.300 0.1 1 349 29 29 LYS CG C 25.400 0.1 1 350 29 29 LYS CD C 28.900 0.1 1 351 29 29 LYS CE C 41.700 0.1 1 352 29 29 LYS N N 116.400 0.1 1 353 30 30 MET H H 7.457 0.03 1 354 30 30 MET HA H 4.262 0.03 1 355 30 30 MET HB2 H 2.120 0.03 2 356 30 30 MET HB3 H 2.230 0.03 2 357 30 30 MET HG2 H 2.590 0.03 2 358 30 30 MET HG3 H 2.680 0.03 2 359 30 30 MET HE H 2.000 0.03 1 360 30 30 MET C C 177.700 0.1 1 361 30 30 MET CA C 57.550 0.1 1 362 30 30 MET CB C 32.800 0.1 1 363 30 30 MET CG C 31.600 0.1 1 364 30 30 MET CE C 16.600 0.1 1 365 30 30 MET N N 116.900 0.1 1 366 31 31 ALA H H 8.515 0.03 1 367 31 31 ALA HA H 4.260 0.03 1 368 31 31 ALA HB H 1.351 0.03 1 369 31 31 ALA C C 179.900 0.1 1 370 31 31 ALA CA C 52.870 0.1 1 371 31 31 ALA CB C 19.016 0.1 1 372 31 31 ALA N N 120.200 0.1 1 373 32 32 ARG H H 7.724 0.03 1 374 32 32 ARG HA H 4.038 0.03 1 375 32 32 ARG HB2 H 1.820 0.03 2 376 32 32 ARG HB3 H 1.999 0.03 2 377 32 32 ARG HG2 H 1.669 0.03 2 378 32 32 ARG HG3 H 1.788 0.03 2 379 32 32 ARG HD2 H 3.199 0.03 1 380 32 32 ARG HD3 H 3.199 0.03 1 381 32 32 ARG C C 176.300 0.1 1 382 32 32 ARG CA C 60.320 0.1 1 383 32 32 ARG CB C 30.180 0.1 1 384 32 32 ARG CG C 26.670 0.1 1 385 32 32 ARG CD C 43.370 0.1 1 386 32 32 ARG N N 121.000 0.1 1 387 33 33 ASP H H 8.290 0.03 1 388 33 33 ASP HA H 4.918 0.03 1 389 33 33 ASP HB2 H 2.520 0.03 2 390 33 33 ASP HB3 H 2.880 0.03 2 391 33 33 ASP C C 175.500 0.1 1 392 33 33 ASP CA C 53.850 0.1 1 393 33 33 ASP CB C 41.400 0.1 1 394 33 33 ASP CG C 180.230 0.1 1 395 33 33 ASP N N 116.000 0.1 1 396 34 34 ILE H H 7.257 0.03 1 397 34 34 ILE HA H 4.085 0.03 1 398 34 34 ILE HB H 1.931 0.03 1 399 34 34 ILE HG12 H 1.380 0.03 1 400 34 34 ILE HG13 H 1.660 0.03 1 401 34 34 ILE HG2 H 0.840 0.03 1 402 34 34 ILE HD1 H 0.890 0.03 1 403 34 34 ILE C C 175.800 0.1 1 404 34 34 ILE CA C 60.280 0.1 1 405 34 34 ILE CB C 37.500 0.1 1 406 34 34 ILE CG1 C 27.600 0.1 1 407 34 34 ILE CG2 C 17.379 0.1 1 408 34 34 ILE CD1 C 46.960 0.1 1 409 34 34 ILE N N 120.300 0.1 1 410 35 35 LYS H H 8.952 0.03 1 411 35 35 LYS HA H 4.660 0.03 1 412 35 35 LYS HB2 H 1.610 0.03 2 413 35 35 LYS HB3 H 1.860 0.03 2 414 35 35 LYS HG2 H 1.340 0.03 1 415 35 35 LYS HG3 H 1.340 0.03 1 416 35 35 LYS HD2 H 1.070 0.03 2 417 35 35 LYS HD3 H 1.320 0.03 2 418 35 35 LYS C C 172.800 0.1 1 419 35 35 LYS CA C 52.430 0.1 1 420 35 35 LYS CB C 32.160 0.1 1 421 35 35 LYS CG C 32.100 0.1 1 422 35 35 LYS CD C 24.100 0.1 1 423 35 35 LYS CE C 41.700 0.1 1 424 35 35 LYS N N 130.400 0.1 1 425 36 36 PRO HA H 4.440 0.03 1 426 36 36 PRO HB2 H 2.120 0.03 2 427 36 36 PRO HB3 H 1.630 0.03 2 428 36 36 PRO HG2 H 1.780 0.03 1 429 36 36 PRO HG3 H 1.780 0.03 1 430 36 36 PRO HD2 H 3.880 0.03 2 431 36 36 PRO HD3 H 3.340 0.03 2 432 36 36 PRO CA C 63.000 0.1 1 433 36 36 PRO CB C 32.300 0.1 1 434 36 36 PRO CG C 27.000 0.1 1 435 36 36 PRO CD C 16.100 0.1 1 436 37 37 ILE H H 8.420 0.03 1 437 37 37 ILE HA H 4.820 0.03 1 438 37 37 ILE HB H 1.671 0.03 1 439 37 37 ILE HG12 H 1.060 0.03 1 440 37 37 ILE HG13 H 0.864 0.03 1 441 37 37 ILE HG2 H 0.874 0.03 1 442 37 37 ILE HD1 H 0.860 0.03 1 443 37 37 ILE C C 175.100 0.1 1 444 37 37 ILE CA C 59.970 0.1 1 445 37 37 ILE CB C 39.918 0.1 1 446 37 37 ILE CG1 C 28.470 0.1 1 447 37 37 ILE CG2 C 17.414 0.1 1 448 37 37 ILE CD1 C 48.000 0.1 1 449 38 38 VAL H H 9.436 0.03 1 450 38 38 VAL HA H 5.170 0.03 1 451 38 38 VAL HB H 2.004 0.03 1 452 38 38 VAL HG1 H 0.880 0.03 2 453 38 38 VAL HG2 H 1.000 0.03 2 454 38 38 VAL C C 174.500 0.1 1 455 38 38 VAL CA C 60.542 0.1 1 456 38 38 VAL CB C 34.720 0.1 1 457 38 38 VAL CG1 C 21.200 0.1 1 458 38 38 VAL N N 128.700 0.1 1 459 39 39 GLU H H 9.525 0.03 1 460 39 39 GLU HA H 5.413 0.03 1 461 39 39 GLU HB2 H 2.051 0.03 2 462 39 39 GLU HB3 H 1.989 0.03 2 463 39 39 GLU HG2 H 2.176 0.03 2 464 39 39 GLU HG3 H 2.270 0.03 2 465 39 39 GLU C C 175.800 0.1 1 466 39 39 GLU CA C 54.250 0.1 1 467 39 39 GLU CB C 31.900 0.1 1 468 39 39 GLU CG C 36.000 0.1 1 469 39 39 GLU CD C 183.160 0.1 1 470 39 39 GLU N N 128.000 0.1 1 471 40 40 ILE H H 9.633 0.03 1 472 40 40 ILE HA H 5.071 0.03 1 473 40 40 ILE HB H 2.382 0.03 1 474 40 40 ILE HG12 H 1.890 0.03 1 475 40 40 ILE HG13 H 1.120 0.03 1 476 40 40 ILE HG2 H 0.880 0.03 1 477 40 40 ILE HD1 H 0.803 0.03 1 478 40 40 ILE C C 175.600 0.1 1 479 40 40 ILE CA C 61.730 0.1 1 480 40 40 ILE CB C 40.200 0.1 1 481 40 40 ILE CG1 C 28.300 0.1 1 482 40 40 ILE CG2 C 16.800 0.1 1 483 40 40 ILE CD1 C 47.600 0.1 1 484 40 40 ILE N N 125.800 0.1 1 485 41 41 GLN H H 9.262 0.03 1 486 41 41 GLN HA H 4.661 0.03 1 487 41 41 GLN HB2 H 1.997 0.03 2 488 41 41 GLN HB3 H 1.900 0.03 2 489 41 41 GLN HG2 H 2.230 0.03 1 490 41 41 GLN HG3 H 2.230 0.03 1 491 41 41 GLN C C 173.100 0.1 1 492 41 41 GLN CA C 54.610 0.1 1 493 41 41 GLN CB C 31.180 0.1 1 494 41 41 GLN CG C 33.300 0.1 1 495 41 41 GLN CD C 180.010 0.1 1 496 41 41 GLN N N 128.000 0.1 1 497 42 42 GLN H H 8.210 0.03 1 498 42 42 GLN HA H 4.387 0.03 1 499 42 42 GLN HB2 H 0.991 0.03 2 500 42 42 GLN HB3 H 1.720 0.03 2 501 42 42 GLN HG2 H 1.703 0.03 2 502 42 42 GLN HG3 H 0.980 0.03 2 503 42 42 GLN C C 174.000 0.1 1 504 42 42 GLN CA C 53.820 0.1 1 505 42 42 GLN CB C 29.970 0.1 1 506 42 42 GLN CG C 32.170 0.1 1 507 42 42 GLN CD C 179.100 0.1 1 508 42 42 GLN N N 126.000 0.1 1 509 43 43 LYS H H 8.780 0.03 1 510 43 43 LYS HA H 4.355 0.03 1 511 43 43 LYS HB2 H 1.593 0.03 2 512 43 43 LYS HB3 H 1.727 0.03 2 513 43 43 LYS HG2 H 1.220 0.03 1 514 43 43 LYS HG3 H 1.220 0.03 1 515 43 43 LYS HD2 H 1.610 0.03 1 516 43 43 LYS HD3 H 1.610 0.03 1 517 43 43 LYS HE2 H 2.850 0.03 1 518 43 43 LYS HE3 H 2.850 0.03 1 519 43 43 LYS C C 175.700 0.1 1 520 43 43 LYS CA C 55.000 0.1 1 521 43 43 LYS CB C 32.900 0.1 1 522 43 43 LYS CG C 24.200 0.1 1 523 43 43 LYS CD C 28.800 0.1 1 524 43 43 LYS CE C 41.600 0.1 1 525 43 43 LYS N N 130.250 0.1 1 526 44 44 GLY H H 8.920 0.03 1 527 44 44 GLY HA2 H 3.576 0.03 2 528 44 44 GLY HA3 H 3.932 0.03 2 529 44 44 GLY C C 173.600 0.1 1 530 44 44 GLY CA C 47.180 0.1 1 531 44 44 GLY N N 117.400 0.1 1 532 45 45 ASP H H 8.816 0.03 1 533 45 45 ASP HA H 4.820 0.03 1 534 45 45 ASP HB2 H 2.625 0.03 2 535 45 45 ASP HB3 H 3.062 0.03 2 536 45 45 ASP C C 174.000 0.1 1 537 45 45 ASP CA C 54.090 0.1 1 538 45 45 ASP CB C 40.920 0.1 1 539 45 45 ASP CG C 179.800 0.1 1 540 45 45 ASP N N 127.500 0.1 1 541 46 46 ASP H H 8.002 0.03 1 542 46 46 ASP HA H 5.136 0.03 1 543 46 46 ASP HB2 H 2.670 0.03 2 544 46 46 ASP HB3 H 2.830 0.03 2 545 46 46 ASP C C 174.500 0.1 1 546 46 46 ASP CA C 53.970 0.1 1 547 46 46 ASP CB C 41.200 0.1 1 548 46 46 ASP CG C 180.200 0.1 1 549 46 46 ASP N N 120.300 0.1 1 550 47 47 PHE H H 9.263 0.03 1 551 47 47 PHE HA H 4.955 0.03 1 552 47 47 PHE HB2 H 1.210 0.03 2 553 47 47 PHE HB3 H 1.650 0.03 2 554 47 47 PHE HD1 H 6.660 0.03 1 555 47 47 PHE HD2 H 6.660 0.03 1 556 47 47 PHE HE1 H 6.930 0.03 3 557 47 47 PHE HE2 H 6.840 0.03 3 558 47 47 PHE HZ H 7.020 0.03 1 559 47 47 PHE C C 176.100 0.1 1 560 47 47 PHE CA C 56.210 0.1 1 561 47 47 PHE CB C 43.200 0.1 1 562 47 47 PHE CD1 C 128.600 0.1 1 563 47 47 PHE CD2 C 128.600 0.1 1 564 47 47 PHE CE1 C 126.700 0.1 1 565 47 47 PHE CE2 C 126.700 0.1 1 566 47 47 PHE N N 122.400 0.1 1 567 48 48 VAL H H 8.499 0.03 1 568 48 48 VAL HA H 4.474 0.03 1 569 48 48 VAL HB H 1.812 0.03 1 570 48 48 VAL HG1 H 0.827 0.03 2 571 48 48 VAL HG2 H 0.797 0.03 2 572 48 48 VAL C C 175.300 0.1 1 573 48 48 VAL CA C 62.350 0.1 1 574 48 48 VAL CB C 34.320 0.1 1 575 48 48 VAL CG1 C 20.640 0.1 1 576 48 48 VAL CG2 C 21.129 0.1 1 577 48 48 VAL N N 121.700 0.1 1 578 49 49 VAL H H 9.338 0.03 1 579 49 49 VAL HA H 5.151 0.03 1 580 49 49 VAL HB H 2.050 0.03 1 581 49 49 VAL HG1 H 0.970 0.03 2 582 49 49 VAL HG2 H 1.000 0.03 2 583 49 49 VAL C C 175.500 0.1 1 584 49 49 VAL CA C 60.870 0.1 1 585 49 49 VAL CB C 34.190 0.1 1 586 49 49 VAL CG1 C 21.400 0.1 1 587 49 49 VAL CG2 C 20.650 0.1 1 588 49 49 VAL N N 126.800 0.1 1 589 50 50 THR H H 9.775 0.03 1 590 50 50 THR HA H 5.308 0.03 1 591 50 50 THR HB H 4.058 0.03 1 592 50 50 THR HG2 H 1.090 0.03 1 593 50 50 THR C C 172.800 0.1 1 594 50 50 THR CA C 61.360 0.1 1 595 50 50 THR CB C 70.370 0.1 1 596 50 50 THR CG2 C 21.807 0.1 1 597 50 50 THR N N 128.800 0.1 1 598 51 51 SER H H 9.169 0.03 1 599 51 51 SER HA H 5.300 0.03 1 600 51 51 SER HB2 H 3.643 0.03 2 601 51 51 SER HB3 H 3.825 0.03 2 602 51 51 SER C C 172.800 0.1 1 603 51 51 SER CA C 56.250 0.1 1 604 51 51 SER CB C 64.040 0.1 1 605 51 51 SER N N 122.100 0.1 1 606 52 52 LYS H H 9.334 0.03 1 607 52 52 LYS HA H 5.340 0.03 1 608 52 52 LYS HB2 H 1.716 0.03 2 609 52 52 LYS HB3 H 1.828 0.03 2 610 52 52 LYS HG2 H 1.367 0.03 1 611 52 52 LYS HG3 H 1.367 0.03 1 612 52 52 LYS HE2 H 2.870 0.03 1 613 52 52 LYS HE3 H 2.870 0.03 1 614 52 52 LYS C C 175.500 0.1 1 615 52 52 LYS CA C 55.588 0.1 1 616 52 52 LYS CB C 35.900 0.1 1 617 52 52 LYS CG C 24.400 0.1 1 618 52 52 LYS CD C 29.400 0.1 1 619 52 52 LYS CE C 41.900 0.1 1 620 52 52 LYS N N 126.300 0.1 1 621 53 53 THR H H 9.108 0.03 1 622 53 53 THR HA H 4.894 0.03 1 623 53 53 THR HB H 4.740 0.03 1 624 53 53 THR HG2 H 1.060 0.03 1 625 53 53 THR C C 172.800 0.1 1 626 53 53 THR CA C 58.608 0.1 1 627 53 53 THR CB C 68.060 0.1 1 628 53 53 THR CG2 C 22.850 0.1 1 629 53 53 THR N N 117.100 0.1 1 630 54 54 PRO HA H 4.278 0.03 1 631 54 54 PRO HB2 H 2.394 0.03 2 632 54 54 PRO HB3 H 1.797 0.03 2 633 54 54 PRO HG2 H 1.980 0.03 2 634 54 54 PRO HG3 H 2.150 0.03 2 635 54 54 PRO HD2 H 3.900 0.03 2 636 54 54 PRO HD3 H 3.880 0.03 2 637 54 54 PRO C C 177.300 0.1 1 638 54 54 PRO CA C 65.340 0.1 1 639 54 54 PRO CB C 31.570 0.1 1 640 54 54 PRO CG C 28.100 0.1 1 641 54 54 PRO CD C 50.400 0.1 1 642 55 55 ARG H H 8.297 0.03 1 643 55 55 ARG HA H 4.308 0.03 1 644 55 55 ARG HB2 H 1.798 0.03 1 645 55 55 ARG HB3 H 1.798 0.03 1 646 55 55 ARG HG2 H 1.533 0.03 2 647 55 55 ARG HG3 H 1.623 0.03 2 648 55 55 ARG HD2 H 3.108 0.03 1 649 55 55 ARG HD3 H 3.108 0.03 1 650 55 55 ARG C C 176.200 0.1 1 651 55 55 ARG CA C 56.700 0.1 1 652 55 55 ARG CB C 31.960 0.1 1 653 55 55 ARG CG C 28.030 0.1 1 654 55 55 ARG CD C 43.150 0.1 1 655 55 55 ARG N N 113.000 0.1 1 656 56 56 GLN H H 7.751 0.03 1 657 56 56 GLN HA H 4.820 0.03 1 658 56 56 GLN HB2 H 1.921 0.03 2 659 56 56 GLN HB3 H 1.920 0.03 2 660 56 56 GLN HG2 H 2.007 0.03 2 661 56 56 GLN HG3 H 2.161 0.03 2 662 56 56 GLN C C 173.000 0.1 1 663 56 56 GLN CA C 55.220 0.1 1 664 56 56 GLN CB C 32.610 0.1 1 665 56 56 GLN CG C 33.010 0.1 1 666 56 56 GLN CD C 179.600 0.1 1 667 56 56 GLN N N 116.200 0.1 1 668 57 57 THR H H 8.454 0.03 1 669 57 57 THR HA H 5.161 0.03 1 670 57 57 THR HB H 3.916 0.03 1 671 57 57 THR HG2 H 1.052 0.03 1 672 57 57 THR C C 173.500 0.1 1 673 57 57 THR CA C 61.408 0.1 1 674 57 57 THR CB C 70.994 0.1 1 675 57 57 THR CG2 C 21.630 0.1 1 676 57 57 THR N N 117.600 0.1 1 677 58 58 VAL H H 8.928 0.03 1 678 58 58 VAL HA H 4.452 0.03 1 679 58 58 VAL HB H 1.902 0.03 1 680 58 58 VAL HG1 H 0.733 0.03 2 681 58 58 VAL HG2 H 0.830 0.03 2 682 58 58 VAL C C 174.200 0.1 1 683 58 58 VAL CA C 61.180 0.1 1 684 58 58 VAL CB C 35.018 0.1 1 685 58 58 VAL CG1 C 20.810 0.1 1 686 58 58 VAL CG2 C 22.300 0.1 1 687 58 58 VAL N N 126.300 0.1 1 688 59 59 THR H H 8.957 0.03 1 689 59 59 THR HA H 5.167 0.03 1 690 59 59 THR HB H 3.781 0.03 1 691 59 59 THR HG2 H 1.060 0.03 1 692 59 59 THR C C 172.400 0.1 1 693 59 59 THR CA C 61.800 0.1 1 694 59 59 THR CB C 70.339 0.1 1 695 59 59 THR CG2 C 21.600 0.1 1 696 59 59 THR N N 126.600 0.1 1 697 60 60 ASN H H 9.103 0.03 1 698 60 60 ASN HA H 5.255 0.03 1 699 60 60 ASN HB2 H 2.567 0.03 2 700 60 60 ASN HB3 H 2.405 0.03 2 701 60 60 ASN C C 172.500 0.1 1 702 60 60 ASN CA C 52.490 0.1 1 703 60 60 ASN CB C 44.110 0.1 1 704 60 60 ASN CG C 176.500 0.1 1 705 60 60 ASN N N 124.500 0.1 1 706 61 61 SER H H 8.805 0.03 1 707 61 61 SER HA H 5.399 0.03 1 708 61 61 SER HB2 H 3.846 0.03 1 709 61 61 SER HB3 H 3.846 0.03 1 710 61 61 SER C C 172.200 0.1 1 711 61 61 SER CA C 56.470 0.1 1 712 61 61 SER CB C 65.450 0.1 1 713 61 61 SER N N 115.600 0.1 1 714 62 62 PHE H H 8.211 0.03 1 715 62 62 PHE HA H 4.949 0.03 1 716 62 62 PHE HB2 H 3.227 0.03 2 717 62 62 PHE HB3 H 2.920 0.03 2 718 62 62 PHE HD1 H 6.370 0.03 1 719 62 62 PHE HD2 H 6.370 0.03 1 720 62 62 PHE HE1 H 6.440 0.03 1 721 62 62 PHE HE2 H 6.440 0.03 1 722 62 62 PHE HZ H 6.090 0.03 1 723 62 62 PHE C C 172.100 0.1 1 724 62 62 PHE CA C 56.250 0.1 1 725 62 62 PHE CB C 39.830 0.1 1 726 62 62 PHE CD1 C 129.600 0.1 1 727 62 62 PHE CD2 C 129.600 0.1 1 728 62 62 PHE CE1 C 129.300 0.1 1 729 62 62 PHE CE2 C 129.300 0.1 1 730 62 62 PHE CZ C 125.600 0.1 1 731 62 62 PHE N N 116.900 0.1 1 732 63 63 THR H H 9.738 0.03 1 733 63 63 THR HA H 5.440 0.03 1 734 63 63 THR HB H 3.760 0.03 1 735 63 63 THR HG2 H 1.408 0.03 1 736 63 63 THR C C 175.400 0.1 1 737 63 63 THR CA C 60.750 0.1 1 738 63 63 THR CB C 71.574 0.1 1 739 63 63 THR CG2 C 21.393 0.1 1 740 63 63 THR N N 120.000 0.1 1 741 64 64 LEU H H 9.156 0.03 1 742 64 64 LEU HA H 4.308 0.03 1 743 64 64 LEU HB2 H 1.868 0.03 2 744 64 64 LEU HB3 H 1.569 0.03 2 745 64 64 LEU HG H 1.192 0.03 1 746 64 64 LEU HD1 H 1.170 0.03 2 747 64 64 LEU HD2 H 0.596 0.03 2 748 64 64 LEU C C 178.000 0.1 1 749 64 64 LEU CA C 56.020 0.1 1 750 64 64 LEU CB C 41.275 0.1 1 751 64 64 LEU CG C 26.600 0.1 1 752 64 64 LEU CD1 C 26.700 0.1 1 753 64 64 LEU CD2 C 22.570 0.1 1 754 64 64 LEU N N 126.900 0.1 1 755 65 65 GLY H H 9.072 0.03 1 756 65 65 GLY HA2 H 3.105 0.03 2 757 65 65 GLY HA3 H 4.193 0.03 2 758 65 65 GLY C C 172.900 0.1 1 759 65 65 GLY CA C 45.420 0.1 1 760 65 65 GLY N N 107.500 0.1 1 761 66 66 LYS H H 7.885 0.03 1 762 66 66 LYS HA H 4.710 0.03 1 763 66 66 LYS HB2 H 1.770 0.03 2 764 66 66 LYS HB3 H 1.880 0.03 2 765 66 66 LYS HG2 H 1.360 0.03 1 766 66 66 LYS HG3 H 1.360 0.03 1 767 66 66 LYS HD2 H 1.670 0.03 1 768 66 66 LYS HD3 H 1.670 0.03 1 769 66 66 LYS HE2 H 3.000 0.03 2 770 66 66 LYS C C 175.200 0.1 1 771 66 66 LYS CA C 54.050 0.1 1 772 66 66 LYS CB C 34.600 0.1 1 773 66 66 LYS CG C 25.000 0.1 1 774 66 66 LYS CD C 28.900 0.1 1 775 66 66 LYS CE C 41.600 0.1 1 776 66 66 LYS N N 121.100 0.1 1 777 67 67 GLU H H 8.807 0.03 1 778 67 67 GLU HA H 4.181 0.03 1 779 67 67 GLU HB2 H 1.800 0.03 2 780 67 67 GLU HB3 H 1.870 0.03 2 781 67 67 GLU HG2 H 1.897 0.03 2 782 67 67 GLU HG3 H 1.988 0.03 2 783 67 67 GLU C C 174.500 0.1 1 784 67 67 GLU CA C 58.470 0.1 1 785 67 67 GLU CB C 30.300 0.1 1 786 67 67 GLU CG C 37.601 0.1 1 787 67 67 GLU CD C 183.510 0.1 1 788 67 67 GLU N N 129.700 0.1 1 789 68 68 ALA H H 9.282 0.03 1 790 68 68 ALA HA H 4.826 0.03 1 791 68 68 ALA HB H 1.598 0.03 1 792 68 68 ALA C C 175.600 0.1 1 793 68 68 ALA CA C 50.490 0.1 1 794 68 68 ALA CB C 22.420 0.1 1 795 68 68 ALA N N 130.900 0.1 1 796 69 69 ASP H H 8.283 0.03 1 797 69 69 ASP HA H 5.025 0.03 1 798 69 69 ASP HB2 H 2.580 0.03 1 799 69 69 ASP HB3 H 2.580 0.03 1 800 69 69 ASP C C 174.600 0.1 1 801 69 69 ASP CA C 54.020 0.1 1 802 69 69 ASP CB C 41.480 0.1 1 803 69 69 ASP CG C 180.600 0.1 1 804 69 69 ASP N N 119.900 0.1 1 805 70 70 ILE H H 9.078 0.03 1 806 70 70 ILE HA H 4.551 0.03 1 807 70 70 ILE HB H 1.855 0.03 1 808 70 70 ILE HG12 H 0.970 0.03 1 809 70 70 ILE HG13 H 1.517 0.03 1 810 70 70 ILE HG2 H 0.548 0.03 1 811 70 70 ILE HD1 H 0.557 0.03 1 812 70 70 ILE C C 175.100 0.1 1 813 70 70 ILE CA C 56.350 0.1 1 814 70 70 ILE CB C 38.604 0.1 1 815 70 70 ILE CG1 C 26.940 0.1 1 816 70 70 ILE CG2 C 17.930 0.1 1 817 70 70 ILE CD1 C 9.400 0.1 1 818 70 70 ILE N N 127.000 0.1 1 819 71 71 THR H H 9.357 0.03 1 820 71 71 THR HA H 5.220 0.03 1 821 71 71 THR HB H 3.905 0.03 1 822 71 71 THR HG2 H 1.233 0.03 1 823 71 71 THR C C 174.100 0.1 1 824 71 71 THR CA C 61.060 0.1 1 825 71 71 THR CB C 70.185 0.1 1 826 71 71 THR CG2 C 20.877 0.1 1 827 71 71 THR N N 123.800 0.1 1 828 72 72 THR H H 8.737 0.03 1 829 72 72 THR HA H 4.550 0.03 1 830 72 72 THR HB H 4.551 0.03 1 831 72 72 THR HG2 H 0.959 0.03 1 832 72 72 THR C C 177.400 0.1 1 833 72 72 THR CA C 60.099 0.1 1 834 72 72 THR CB C 70.698 0.1 1 835 72 72 THR CG2 C 22.300 0.1 1 836 72 72 THR N N 116.000 0.1 1 837 73 73 MET H H 10.350 0.03 1 838 73 73 MET HA H 4.085 0.03 1 839 73 73 MET HB2 H 2.300 0.03 2 840 73 73 MET HB3 H 2.099 0.03 2 841 73 73 MET HG2 H 2.820 0.03 2 842 73 73 MET HG3 H 2.330 0.03 2 843 73 73 MET HE H 2.060 0.03 1 844 73 73 MET C C 175.800 0.1 1 845 73 73 MET CA C 58.643 0.1 1 846 73 73 MET CB C 34.200 0.1 1 847 73 73 MET CG C 34.100 0.1 1 848 73 73 MET CE C 18.600 0.1 1 849 73 73 MET N N 119.400 0.1 1 850 74 74 ASP H H 8.646 0.03 1 851 74 74 ASP HA H 4.655 0.03 1 852 74 74 ASP HB2 H 2.769 0.03 2 853 74 74 ASP HB3 H 2.195 0.03 2 854 74 74 ASP C C 174.900 0.1 1 855 74 74 ASP CA C 52.510 0.1 1 856 74 74 ASP CB C 38.410 0.1 1 857 74 74 ASP CG C 179.430 0.1 1 858 74 74 ASP N N 112.100 0.1 1 859 75 75 GLY H H 7.572 0.03 1 860 75 75 GLY HA2 H 3.623 0.03 2 861 75 75 GLY HA3 H 4.008 0.03 2 862 75 75 GLY C C 174.400 0.1 1 863 75 75 GLY CA C 45.960 0.1 1 864 75 75 GLY N N 107.600 0.1 1 865 76 76 LYS H H 8.080 0.03 1 866 76 76 LYS HA H 4.378 0.03 1 867 76 76 LYS HB2 H 1.782 0.03 2 868 76 76 LYS HB3 H 1.538 0.03 2 869 76 76 LYS HG2 H 1.160 0.03 2 870 76 76 LYS HG3 H 1.250 0.03 2 871 76 76 LYS HD2 H 1.700 0.03 1 872 76 76 LYS HD3 H 1.700 0.03 1 873 76 76 LYS HE2 H 2.980 0.03 2 874 76 76 LYS C C 175.000 0.1 1 875 76 76 LYS CA C 55.600 0.1 1 876 76 76 LYS CB C 33.450 0.1 1 877 76 76 LYS CG C 25.160 0.1 1 878 76 76 LYS CD C 29.100 0.1 1 879 76 76 LYS N N 120.100 0.1 1 880 77 77 LYS H H 8.029 0.03 1 881 77 77 LYS HA H 5.319 0.03 1 882 77 77 LYS HB2 H 1.757 0.03 2 883 77 77 LYS HB3 H 1.648 0.03 2 884 77 77 LYS HG2 H 1.390 0.03 1 885 77 77 LYS HG3 H 1.390 0.03 1 886 77 77 LYS HD2 H 1.700 0.03 1 887 77 77 LYS HD3 H 1.700 0.03 1 888 77 77 LYS HE2 H 2.890 0.03 1 889 77 77 LYS HE3 H 2.890 0.03 1 890 77 77 LYS C C 175.800 0.1 1 891 77 77 LYS CA C 54.260 0.1 1 892 77 77 LYS CB C 33.200 0.1 1 893 77 77 LYS CG C 24.200 0.1 1 894 77 77 LYS CD C 29.000 0.1 1 895 77 77 LYS CE C 42.000 0.1 1 896 77 77 LYS N N 119.600 0.1 1 897 78 78 LEU H H 9.156 0.03 1 898 78 78 LEU HA H 4.765 0.03 1 899 78 78 LEU HB2 H 1.538 0.03 2 900 78 78 LEU HB3 H 1.463 0.03 2 901 78 78 LEU HG H 1.376 0.03 1 902 78 78 LEU HD1 H 0.628 0.03 2 903 78 78 LEU HD2 H 0.760 0.03 2 904 78 78 LEU C C 175.000 0.1 1 905 78 78 LEU CA C 53.602 0.1 1 906 78 78 LEU CB C 45.542 0.1 1 907 78 78 LEU CG C 26.800 0.1 1 908 78 78 LEU CD1 C 26.370 0.1 1 909 78 78 LEU CD2 C 24.400 0.1 1 910 78 78 LEU N N 124.000 0.1 1 911 79 79 LYS H H 8.327 0.03 1 912 79 79 LYS HA H 5.546 0.03 1 913 79 79 LYS HB2 H 1.530 0.03 2 914 79 79 LYS HB3 H 1.670 0.03 2 915 79 79 LYS HG2 H 1.370 0.03 2 916 79 79 LYS HG3 H 1.410 0.03 2 917 79 79 LYS HD2 H 1.540 0.03 1 918 79 79 LYS HD3 H 1.540 0.03 1 919 79 79 LYS HE2 H 2.860 0.03 1 920 79 79 LYS HE3 H 2.860 0.03 1 921 79 79 LYS C C 176.800 0.1 1 922 79 79 LYS CA C 54.438 0.1 1 923 79 79 LYS CB C 34.400 0.1 1 924 79 79 LYS CG C 24.600 0.1 1 925 79 79 LYS CD C 29.400 0.1 1 926 79 79 LYS N N 121.200 0.1 1 927 80 80 CYS H H 8.642 0.03 1 928 80 80 CYS HA H 4.874 0.03 1 929 80 80 CYS HB2 H 2.835 0.03 2 930 80 80 CYS HB3 H 2.444 0.03 2 931 80 80 CYS C C 171.900 0.1 1 932 80 80 CYS CA C 56.740 0.1 1 933 80 80 CYS CB C 31.514 0.1 1 934 80 80 CYS N N 117.900 0.1 1 935 81 81 THR H H 8.604 0.03 1 936 81 81 THR HA H 4.218 0.03 1 937 81 81 THR HB H 3.826 0.03 1 938 81 81 THR HG2 H 0.560 0.03 1 939 81 81 THR C C 170.800 0.1 1 940 81 81 THR CA C 62.080 0.1 1 941 81 81 THR CB C 69.138 0.1 1 942 81 81 THR CG2 C 20.600 0.1 1 943 81 81 THR N N 117.700 0.1 1 944 82 82 VAL H H 9.383 0.03 1 945 82 82 VAL HA H 4.156 0.03 1 946 82 82 VAL HB H 1.214 0.03 1 947 82 82 VAL HG1 H 0.336 0.03 2 948 82 82 VAL HG2 H -0.187 0.03 2 949 82 82 VAL C C 175.100 0.1 1 950 82 82 VAL CA C 60.600 0.1 1 951 82 82 VAL CB C 32.565 0.1 1 952 82 82 VAL CG1 C 21.090 0.1 1 953 82 82 VAL CG2 C 19.122 0.1 1 954 82 82 VAL N N 131.900 0.1 1 955 83 83 HIS H H 8.597 0.03 1 956 83 83 HIS HA H 4.919 0.03 1 957 83 83 HIS HB2 H 2.794 0.03 2 958 83 83 HIS HB3 H 3.032 0.03 2 959 83 83 HIS HD2 H 7.055 0.03 1 960 83 83 HIS HE1 H 7.790 0.03 1 961 83 83 HIS C C 173.100 0.1 1 962 83 83 HIS CA C 55.010 0.1 1 963 83 83 HIS CB C 33.650 0.1 1 964 83 83 HIS CD2 C 118.000 0.1 1 965 83 83 HIS CE1 C 108.800 0.1 1 966 83 83 HIS N N 123.700 0.1 1 967 83 83 HIS ND1 N 218.100 0.1 1 968 83 83 HIS NE2 N 184.700 0.1 1 969 84 84 LEU H H 8.755 0.03 1 970 84 84 LEU HA H 5.314 0.03 1 971 84 84 LEU HB2 H 1.895 0.03 2 972 84 84 LEU HB3 H 1.412 0.03 2 973 84 84 LEU HG H 1.477 0.03 1 974 84 84 LEU HD1 H 0.970 0.03 2 975 84 84 LEU HD2 H 0.880 0.03 2 976 84 84 LEU C C 176.200 0.1 1 977 84 84 LEU CA C 53.550 0.1 1 978 84 84 LEU CB C 44.369 0.1 1 979 84 84 LEU CG C 26.870 0.1 1 980 84 84 LEU CD1 C 25.700 0.1 1 981 84 84 LEU CD2 C 23.732 0.1 1 982 84 84 LEU N N 122.900 0.1 1 983 85 85 ALA H H 9.404 0.03 1 984 85 85 ALA HA H 4.707 0.03 1 985 85 85 ALA HB H 1.267 0.03 1 986 85 85 ALA C C 176.800 0.1 1 987 85 85 ALA CA C 51.110 0.1 1 988 85 85 ALA CB C 20.585 0.1 1 989 85 85 ALA N N 130.400 0.1 1 990 86 86 ASN H H 8.690 0.03 1 991 86 86 ASN HA H 4.364 0.03 1 992 86 86 ASN HB2 H 3.027 0.03 2 993 86 86 ASN HB3 H 2.722 0.03 2 994 86 86 ASN HD21 H 7.640 0.03 2 995 86 86 ASN HD22 H 6.930 0.03 2 996 86 86 ASN C C 175.000 0.1 1 997 86 86 ASN CA C 53.826 0.1 1 998 86 86 ASN CB C 37.294 0.1 1 999 86 86 ASN CG C 178.000 0.1 1 1000 86 86 ASN N N 129.800 0.1 1 1001 87 87 GLY H H 8.511 0.03 1 1002 87 87 GLY HA2 H 3.670 0.03 2 1003 87 87 GLY HA3 H 4.232 0.03 2 1004 87 87 GLY C C 172.600 0.1 1 1005 87 87 GLY CA C 45.550 0.1 1 1006 87 87 GLY N N 103.000 0.1 1 1007 88 88 LYS H H 7.830 0.03 1 1008 88 88 LYS HA H 5.117 0.03 1 1009 88 88 LYS HB2 H 1.640 0.03 2 1010 88 88 LYS HB3 H 1.760 0.03 2 1011 88 88 LYS HG2 H 1.270 0.03 1 1012 88 88 LYS HG3 H 1.270 0.03 1 1013 88 88 LYS HD2 H 1.470 0.03 1 1014 88 88 LYS HD3 H 1.470 0.03 1 1015 88 88 LYS HE2 H 2.850 0.03 1 1016 88 88 LYS HE3 H 2.850 0.03 1 1017 88 88 LYS C C 175.500 0.1 1 1018 88 88 LYS CA C 54.620 0.1 1 1019 88 88 LYS CB C 34.500 0.1 1 1020 88 88 LYS CG C 24.800 0.1 1 1021 88 88 LYS CD C 29.800 0.1 1 1022 88 88 LYS CE C 41.700 0.1 1 1023 88 88 LYS N N 120.300 0.1 1 1024 89 89 LEU H H 8.566 0.03 1 1025 89 89 LEU HA H 4.931 0.03 1 1026 89 89 LEU HB2 H 1.431 0.03 2 1027 89 89 LEU HB3 H 0.979 0.03 2 1028 89 89 LEU HG H 0.890 0.03 1 1029 89 89 LEU HD1 H 0.148 0.03 2 1030 89 89 LEU HD2 H -0.192 0.03 2 1031 89 89 LEU C C 177.200 0.1 1 1032 89 89 LEU CA C 53.850 0.1 1 1033 89 89 LEU CB C 42.065 0.1 1 1034 89 89 LEU CG C 26.200 0.1 1 1035 89 89 LEU CD1 C 22.746 0.1 1 1036 89 89 LEU CD2 C 23.641 0.1 1 1037 89 89 LEU N N 122.200 0.1 1 1038 90 90 VAL H H 9.425 0.03 1 1039 90 90 VAL HA H 5.156 0.03 1 1040 90 90 VAL HB H 1.940 0.03 1 1041 90 90 VAL HG1 H 0.970 0.03 2 1042 90 90 VAL HG2 H 0.950 0.03 2 1043 90 90 VAL C C 174.900 0.1 1 1044 90 90 VAL CA C 61.180 0.1 1 1045 90 90 VAL CB C 35.000 0.1 1 1046 90 90 VAL CG1 C 21.600 0.1 1 1047 90 90 VAL CG2 C 21.100 0.1 1 1048 90 90 VAL N N 123.600 0.1 1 1049 91 91 THR H H 9.361 0.03 1 1050 91 91 THR HA H 4.653 0.03 1 1051 91 91 THR HB H 4.005 0.03 1 1052 91 91 THR HG2 H 1.153 0.03 1 1053 91 91 THR C C 172.900 0.1 1 1054 91 91 THR CA C 62.700 0.1 1 1055 91 91 THR CB C 69.300 0.1 1 1056 91 91 THR CG2 C 21.217 0.1 1 1057 91 91 THR N N 127.100 0.1 1 1058 92 92 LYS H H 9.110 0.03 1 1059 92 92 LYS HA H 4.849 0.03 1 1060 92 92 LYS HB2 H 1.700 0.03 2 1061 92 92 LYS HB3 H 1.830 0.03 2 1062 92 92 LYS HG2 H 1.389 0.03 1 1063 92 92 LYS HG3 H 1.389 0.03 1 1064 92 92 LYS HD2 H 1.620 0.03 1 1065 92 92 LYS HD3 H 1.620 0.03 1 1066 92 92 LYS HE2 H 2.920 0.03 1 1067 92 92 LYS HE3 H 2.920 0.03 1 1068 92 92 LYS C C 174.400 0.1 1 1069 92 92 LYS CA C 54.780 0.1 1 1070 92 92 LYS CB C 35.890 0.1 1 1071 92 92 LYS CG C 24.500 0.1 1 1072 92 92 LYS CD C 29.000 0.1 1 1073 92 92 LYS CE C 41.600 0.1 1 1074 92 92 LYS N N 125.400 0.1 1 1075 93 93 SER H H 8.333 0.03 1 1076 93 93 SER HA H 4.608 0.03 1 1077 93 93 SER HB2 H 3.767 0.03 2 1078 93 93 SER HB3 H 2.967 0.03 2 1079 93 93 SER C C 173.300 0.1 1 1080 93 93 SER CA C 55.252 0.1 1 1081 93 93 SER CB C 65.830 0.1 1 1082 93 93 SER N N 118.300 0.1 1 1083 94 94 GLU H H 8.740 0.03 1 1084 94 94 GLU HA H 4.054 0.03 1 1085 94 94 GLU HB2 H 2.024 0.03 1 1086 94 94 GLU HB3 H 2.024 0.03 1 1087 94 94 GLU HG2 H 2.300 0.03 2 1088 94 94 GLU HG3 H 2.229 0.03 2 1089 94 94 GLU C C 177.500 0.1 1 1090 94 94 GLU CA C 58.960 0.1 1 1091 94 94 GLU CB C 28.900 0.1 1 1092 94 94 GLU CG C 36.200 0.1 1 1093 94 94 GLU CD C 183.700 0.1 1 1094 94 94 GLU N N 119.600 0.1 1 1095 95 95 LYS H H 8.279 0.03 1 1096 95 95 LYS HA H 4.273 0.03 1 1097 95 95 LYS HB2 H 1.750 0.03 2 1098 95 95 LYS HB3 H 1.770 0.03 2 1099 95 95 LYS HG2 H 1.290 0.03 1 1100 95 95 LYS HG3 H 1.290 0.03 1 1101 95 95 LYS HD2 H 1.650 0.03 2 1102 95 95 LYS HE2 H 2.910 0.03 2 1103 95 95 LYS HE3 H 3.040 0.03 2 1104 95 95 LYS C C 175.300 0.1 1 1105 95 95 LYS CA C 55.600 0.1 1 1106 95 95 LYS CB C 34.750 0.1 1 1107 95 95 LYS CG C 24.850 0.1 1 1108 95 95 LYS CD C 28.400 0.1 1 1109 95 95 LYS CE C 39.600 0.1 1 1110 95 95 LYS N N 114.300 0.1 1 1111 96 96 PHE H H 6.979 0.03 1 1112 96 96 PHE HA H 5.804 0.03 1 1113 96 96 PHE HB2 H 3.452 0.03 2 1114 96 96 PHE HB3 H 3.267 0.03 2 1115 96 96 PHE HD1 H 6.990 0.03 1 1116 96 96 PHE HD2 H 6.990 0.03 1 1117 96 96 PHE HE1 H 7.030 0.03 1 1118 96 96 PHE HE2 H 7.030 0.03 1 1119 96 96 PHE HZ H 7.130 0.03 1 1120 96 96 PHE C C 173.000 0.1 1 1121 96 96 PHE CA C 55.610 0.1 1 1122 96 96 PHE CB C 43.350 0.1 1 1123 96 96 PHE CD1 C 130.500 0.1 1 1124 96 96 PHE CD2 C 130.500 0.1 1 1125 96 96 PHE CE1 C 129.000 0.1 1 1126 96 96 PHE CE2 C 129.000 0.1 1 1127 96 96 PHE CZ C 128.600 0.1 1 1128 96 96 PHE N N 113.400 0.1 1 1129 97 97 SER H H 8.705 0.03 1 1130 97 97 SER HA H 5.148 0.03 1 1131 97 97 SER HB2 H 3.870 0.03 1 1132 97 97 SER HB3 H 3.870 0.03 1 1133 97 97 SER C C 171.700 0.1 1 1134 97 97 SER CA C 57.380 0.1 1 1135 97 97 SER CB C 65.710 0.1 1 1136 97 97 SER N N 112.600 0.1 1 1137 98 98 HIS H H 9.545 0.03 1 1138 98 98 HIS HA H 5.122 0.03 1 1139 98 98 HIS HB2 H 3.225 0.03 2 1140 98 98 HIS HB3 H 2.762 0.03 2 1141 98 98 HIS HD2 H 6.510 0.03 1 1142 98 98 HIS HE1 H 7.810 0.03 1 1143 98 98 HIS C C 173.000 0.1 1 1144 98 98 HIS CA C 57.150 0.1 1 1145 98 98 HIS CB C 34.890 0.1 1 1146 98 98 HIS CD2 C 113.000 0.1 1 1147 98 98 HIS CE1 C 111.160 0.1 1 1148 98 98 HIS N N 128.200 0.1 1 1149 98 98 HIS ND1 N 253.000 0.1 1 1150 98 98 HIS NE2 N 162.200 0.1 1 1151 99 99 GLU H H 7.970 0.03 1 1152 99 99 GLU HA H 5.546 0.03 1 1153 99 99 GLU HB2 H 1.894 0.03 2 1154 99 99 GLU HB3 H 1.889 0.03 2 1155 99 99 GLU HG2 H 2.213 0.03 2 1156 99 99 GLU HG3 H 2.162 0.03 2 1157 99 99 GLU C C 174.700 0.1 1 1158 99 99 GLU CA C 54.240 0.1 1 1159 99 99 GLU CB C 34.173 0.1 1 1160 99 99 GLU CG C 37.100 0.1 1 1161 99 99 GLU CD C 183.460 0.1 1 1162 99 99 GLU N N 125.700 0.1 1 1163 100 100 GLN H H 9.196 0.03 1 1164 100 100 GLN HA H 5.205 0.03 1 1165 100 100 GLN HB2 H 2.068 0.03 2 1166 100 100 GLN HB3 H 1.956 0.03 2 1167 100 100 GLN HG2 H 2.000 0.03 2 1168 100 100 GLN HG3 H 1.920 0.03 2 1169 100 100 GLN C C 172.800 0.1 1 1170 100 100 GLN CA C 54.545 0.1 1 1171 100 100 GLN CB C 32.480 0.1 1 1172 100 100 GLN CG C 32.600 0.1 1 1173 100 100 GLN CD C 176.500 0.1 1 1174 100 100 GLN N N 126.000 0.1 1 1175 101 101 GLU H H 8.862 0.03 1 1176 101 101 GLU HA H 5.094 0.03 1 1177 101 101 GLU HB2 H 1.893 0.03 1 1178 101 101 GLU HB3 H 1.893 0.03 1 1179 101 101 GLU HG2 H 2.139 0.03 2 1180 101 101 GLU HG3 H 2.078 0.03 2 1181 101 101 GLU C C 173.300 0.1 1 1182 101 101 GLU CA C 53.930 0.1 1 1183 101 101 GLU CB C 34.280 0.1 1 1184 101 101 GLU CG C 35.788 0.1 1 1185 101 101 GLU CD C 182.510 0.1 1 1186 101 101 GLU N N 125.300 0.1 1 1187 102 102 VAL H H 8.796 0.03 1 1188 102 102 VAL HA H 4.601 0.03 1 1189 102 102 VAL HB H 1.458 0.03 1 1190 102 102 VAL HG1 H 0.504 0.03 2 1191 102 102 VAL HG2 H 0.645 0.03 2 1192 102 102 VAL C C 174.600 0.1 1 1193 102 102 VAL CA C 60.990 0.1 1 1194 102 102 VAL CB C 33.929 0.1 1 1195 102 102 VAL CG1 C 22.591 0.1 1 1196 102 102 VAL CG2 C 20.689 0.1 1 1197 102 102 VAL N N 124.800 0.1 1 1198 103 103 LYS H H 8.897 0.03 1 1199 103 103 LYS HA H 4.491 0.03 1 1200 103 103 LYS HB2 H 1.668 0.03 2 1201 103 103 LYS HB3 H 1.762 0.03 2 1202 103 103 LYS HG2 H 1.270 0.03 1 1203 103 103 LYS HG3 H 1.270 0.03 1 1204 103 103 LYS HD2 H 1.650 0.03 1 1205 103 103 LYS HD3 H 1.650 0.03 1 1206 103 103 LYS HE2 H 2.890 0.03 1 1207 103 103 LYS HE3 H 2.890 0.03 1 1208 103 103 LYS C C 176.400 0.1 1 1209 103 103 LYS CA C 54.770 0.1 1 1210 103 103 LYS CB C 33.250 0.1 1 1211 103 103 LYS CG C 24.200 0.1 1 1212 103 103 LYS CD C 28.900 0.1 1 1213 103 103 LYS CE C 42.200 0.1 1 1214 103 103 LYS N N 129.100 0.1 1 1215 104 104 GLY H H 9.123 0.03 1 1216 104 104 GLY HA2 H 3.684 0.03 2 1217 104 104 GLY HA3 H 3.996 0.03 2 1218 104 104 GLY C C 173.800 0.1 1 1219 104 104 GLY CA C 47.450 0.1 1 1220 104 104 GLY N N 117.000 0.1 1 1221 105 105 ASN H H 9.002 0.03 1 1222 105 105 ASN HA H 4.943 0.03 1 1223 105 105 ASN HB2 H 3.244 0.03 2 1224 105 105 ASN HB3 H 2.872 0.03 2 1225 105 105 ASN HD21 H 7.700 0.03 2 1226 105 105 ASN HD22 H 7.040 0.03 2 1227 105 105 ASN C C 173.200 0.1 1 1228 105 105 ASN CA C 52.733 0.1 1 1229 105 105 ASN CB C 38.671 0.1 1 1230 105 105 ASN CG C 177.540 0.1 1 1231 105 105 ASN N N 125.600 0.1 1 1232 106 106 GLU H H 8.075 0.03 1 1233 106 106 GLU HA H 5.458 0.03 1 1234 106 106 GLU HB2 H 2.352 0.03 2 1235 106 106 GLU HB3 H 2.103 0.03 2 1236 106 106 GLU HG2 H 2.350 0.03 2 1237 106 106 GLU HG3 H 2.460 0.03 2 1238 106 106 GLU C C 173.200 0.1 1 1239 106 106 GLU CA C 55.250 0.1 1 1240 106 106 GLU CB C 32.920 0.1 1 1241 106 106 GLU CG C 35.835 0.1 1 1242 106 106 GLU CD C 183.216 0.1 1 1243 106 106 GLU N N 120.300 0.1 1 1244 107 107 MET H H 8.919 0.03 1 1245 107 107 MET HA H 5.104 0.03 1 1246 107 107 MET HB2 H 1.412 0.03 2 1247 107 107 MET HB3 H 0.606 0.03 2 1248 107 107 MET HG2 H 1.900 0.03 1 1249 107 107 MET HG3 H 1.900 0.03 1 1250 107 107 MET HE H 0.950 0.03 1 1251 107 107 MET C C 174.400 0.1 1 1252 107 107 MET CA C 53.510 0.1 1 1253 107 107 MET CB C 36.500 0.1 1 1254 107 107 MET CG C 30.500 0.1 1 1255 107 107 MET CE C 15.500 0.1 1 1256 107 107 MET N N 124.000 0.1 1 1257 108 108 VAL H H 9.051 0.03 1 1258 108 108 VAL HA H 4.808 0.03 1 1259 108 108 VAL HB H 1.860 0.03 1 1260 108 108 VAL HG1 H 0.858 0.03 2 1261 108 108 VAL HG2 H 0.767 0.03 2 1262 108 108 VAL C C 175.300 0.1 1 1263 108 108 VAL CA C 61.150 0.1 1 1264 108 108 VAL CB C 35.100 0.1 1 1265 108 108 VAL CG1 C 21.509 0.1 1 1266 108 108 VAL CG2 C 20.840 0.1 1 1267 108 108 VAL N N 126.500 0.1 1 1268 109 109 GLU H H 8.977 0.03 1 1269 109 109 GLU HA H 5.213 0.03 1 1270 109 109 GLU HB2 H 1.760 0.03 2 1271 109 109 GLU HB3 H 1.658 0.03 2 1272 109 109 GLU HG2 H 1.940 0.03 1 1273 109 109 GLU HG3 H 1.940 0.03 1 1274 109 109 GLU C C 174.000 0.1 1 1275 109 109 GLU CA C 53.780 0.1 1 1276 109 109 GLU CB C 33.130 0.1 1 1277 109 109 GLU CG C 37.200 0.1 1 1278 109 109 GLU CD C 183.050 0.1 1 1279 109 109 GLU N N 127.300 0.1 1 1280 110 110 THR H H 8.736 0.03 1 1281 110 110 THR HA H 4.791 0.03 1 1282 110 110 THR HB H 3.805 0.03 1 1283 110 110 THR HG2 H 0.941 0.03 1 1284 110 110 THR C C 174.500 0.1 1 1285 110 110 THR CA C 61.760 0.1 1 1286 110 110 THR CB C 69.093 0.1 1 1287 110 110 THR CG2 C 20.680 0.1 1 1288 110 110 THR N N 120.900 0.1 1 1289 111 111 ILE H H 9.402 0.03 1 1290 111 111 ILE HA H 5.179 0.03 1 1291 111 111 ILE HB H 1.528 0.03 1 1292 111 111 ILE HG12 H 0.854 0.03 1 1293 111 111 ILE HG13 H 1.349 0.03 1 1294 111 111 ILE HG2 H 1.088 0.03 1 1295 111 111 ILE HD1 H 0.699 0.03 1 1296 111 111 ILE C C 173.800 0.1 1 1297 111 111 ILE CA C 59.810 0.1 1 1298 111 111 ILE CB C 39.311 0.1 1 1299 111 111 ILE CG1 C 25.600 0.1 1 1300 111 111 ILE CG2 C 18.855 0.1 1 1301 111 111 ILE CD1 C 49.200 0.1 1 1302 111 111 ILE N N 129.500 0.1 1 1303 112 112 THR H H 9.498 0.03 1 1304 112 112 THR HA H 5.843 0.03 1 1305 112 112 THR HB H 3.942 0.03 1 1306 112 112 THR HG2 H 1.078 0.03 1 1307 112 112 THR C C 173.500 0.1 1 1308 112 112 THR CA C 61.170 0.1 1 1309 112 112 THR CB C 70.689 0.1 1 1310 112 112 THR CG2 C 20.980 0.1 1 1311 112 112 THR N N 123.000 0.1 1 1312 113 113 PHE H H 9.083 0.03 1 1313 113 113 PHE HA H 4.765 0.03 1 1314 113 113 PHE HB2 H 2.916 0.03 2 1315 113 113 PHE HB3 H 2.695 0.03 2 1316 113 113 PHE HD1 H 6.840 0.03 1 1317 113 113 PHE HD2 H 6.840 0.03 1 1318 113 113 PHE HE1 H 7.280 0.03 1 1319 113 113 PHE HE2 H 7.280 0.03 1 1320 113 113 PHE C C 175.800 0.1 1 1321 113 113 PHE CA C 58.210 0.1 1 1322 113 113 PHE CB C 43.650 0.1 1 1323 113 113 PHE CD1 C 129.200 0.1 1 1324 113 113 PHE CD2 C 129.200 0.1 1 1325 113 113 PHE CE1 C 129.300 0.1 1 1326 113 113 PHE CE2 C 129.300 0.1 1 1327 113 113 PHE N N 126.700 0.1 1 1328 114 114 GLY H H 8.472 0.03 1 1329 114 114 GLY HA2 H 3.590 0.03 1 1330 114 114 GLY HA3 H 3.590 0.03 1 1331 114 114 GLY C C 175.000 0.1 1 1332 114 114 GLY CA C 46.830 0.1 1 1333 114 114 GLY N N 116.700 0.1 1 1334 115 115 GLY H H 8.533 0.03 1 1335 115 115 GLY HA2 H 3.605 0.03 2 1336 115 115 GLY HA3 H 4.100 0.03 2 1337 115 115 GLY C C 173.500 0.1 1 1338 115 115 GLY CA C 44.680 0.1 1 1339 115 115 GLY N N 105.500 0.1 1 1340 116 116 VAL H H 8.128 0.03 1 1341 116 116 VAL HA H 4.249 0.03 1 1342 116 116 VAL HB H 2.227 0.03 1 1343 116 116 VAL HG1 H 0.957 0.03 2 1344 116 116 VAL HG2 H 1.020 0.03 2 1345 116 116 VAL C C 174.200 0.1 1 1346 116 116 VAL CA C 61.870 0.1 1 1347 116 116 VAL CB C 33.371 0.1 1 1348 116 116 VAL CG1 C 21.400 0.1 1 1349 116 116 VAL CG2 C 21.600 0.1 1 1350 116 116 VAL N N 123.900 0.1 1 1351 117 117 THR H H 8.739 0.03 1 1352 117 117 THR HA H 5.382 0.03 1 1353 117 117 THR HB H 3.781 0.03 1 1354 117 117 THR HG2 H 0.958 0.03 1 1355 117 117 THR C C 173.200 0.1 1 1356 117 117 THR CA C 61.523 0.1 1 1357 117 117 THR CB C 70.311 0.1 1 1358 117 117 THR CG2 C 21.840 0.1 1 1359 117 117 THR N N 123.500 0.1 1 1360 118 118 LEU H H 9.583 0.03 1 1361 118 118 LEU HA H 4.868 0.03 1 1362 118 118 LEU HB2 H 0.819 0.03 2 1363 118 118 LEU HB3 H 0.972 0.03 2 1364 118 118 LEU HG H 1.050 0.03 1 1365 118 118 LEU HD1 H 0.760 0.03 2 1366 118 118 LEU HD2 H 0.350 0.03 2 1367 118 118 LEU C C 174.500 0.1 1 1368 118 118 LEU CA C 53.000 0.1 1 1369 118 118 LEU CB C 44.449 0.1 1 1370 118 118 LEU CG C 24.300 0.1 1 1371 118 118 LEU CD1 C 24.400 0.1 1 1372 118 118 LEU CD2 C 28.300 0.1 1 1373 118 118 LEU N N 132.100 0.1 1 1374 119 119 ILE H H 7.742 0.03 1 1375 119 119 ILE HA H 5.088 0.03 1 1376 119 119 ILE HB H 1.614 0.03 1 1377 119 119 ILE HG12 H 1.085 0.03 1 1378 119 119 ILE HG13 H 1.360 0.03 1 1379 119 119 ILE HG2 H 0.659 0.03 1 1380 119 119 ILE HD1 H 0.747 0.03 1 1381 119 119 ILE C C 175.400 0.1 1 1382 119 119 ILE CA C 59.282 0.1 1 1383 119 119 ILE CB C 38.991 0.1 1 1384 119 119 ILE CG1 C 27.289 0.1 1 1385 119 119 ILE CG2 C 17.197 0.1 1 1386 119 119 ILE CD1 C 47.900 0.1 1 1387 119 119 ILE N N 125.200 0.1 1 1388 120 120 ARG HA H 4.989 0.03 1 1389 120 120 ARG HB2 H 1.810 0.03 2 1390 120 120 ARG HB3 H 1.812 0.03 2 1391 120 120 ARG HG2 H 1.390 0.03 1 1392 120 120 ARG HG3 H 1.390 0.03 1 1393 120 120 ARG HD2 H 2.830 0.03 2 1394 120 120 ARG HD3 H 3.100 0.03 2 1395 120 120 ARG C C 174.800 0.1 1 1396 120 120 ARG CA C 54.580 0.1 1 1397 120 120 ARG CB C 33.900 0.1 1 1398 120 120 ARG CG C 27.300 0.1 1 1399 120 120 ARG CD C 44.700 0.1 1 1400 121 121 ARG H H 9.144 0.03 1 1401 121 121 ARG HA H 5.312 0.03 1 1402 121 121 ARG HB2 H 1.812 0.03 2 1403 121 121 ARG HB3 H 1.065 0.03 2 1404 121 121 ARG HG2 H 1.339 0.03 2 1405 121 121 ARG HG3 H 1.407 0.03 2 1406 121 121 ARG HD2 H 2.940 0.03 2 1407 121 121 ARG HD3 H 3.220 0.03 2 1408 121 121 ARG C C 174.600 0.1 1 1409 121 121 ARG CA C 55.040 0.1 1 1410 121 121 ARG CB C 31.430 0.1 1 1411 121 121 ARG CG C 28.300 0.1 1 1412 121 121 ARG CD C 42.700 0.1 1 1413 121 121 ARG N N 127.700 0.1 1 1414 122 122 SER H H 9.356 0.03 1 1415 122 122 SER HA H 5.695 0.03 1 1416 122 122 SER HB2 H 3.829 0.03 2 1417 122 122 SER HB3 H 3.670 0.03 2 1418 122 122 SER C C 171.700 0.1 1 1419 122 122 SER CA C 57.820 0.1 1 1420 122 122 SER CB C 66.500 0.1 1 1421 122 122 SER N N 118.200 0.1 1 1422 123 123 LYS H H 8.707 0.03 1 1423 123 123 LYS HA H 5.759 0.03 1 1424 123 123 LYS HB2 H 1.921 0.03 1 1425 123 123 LYS HB3 H 1.921 0.03 1 1426 123 123 LYS HG2 H 1.430 0.03 2 1427 123 123 LYS HG3 H 1.560 0.03 2 1428 123 123 LYS HD2 H 1.420 0.03 1 1429 123 123 LYS HD3 H 1.420 0.03 1 1430 123 123 LYS HE2 H 2.550 0.03 1 1431 123 123 LYS HE3 H 2.550 0.03 1 1432 123 123 LYS C C 175.100 0.1 1 1433 123 123 LYS CA C 53.560 0.1 1 1434 123 123 LYS CB C 35.900 0.1 1 1435 123 123 LYS CG C 24.000 0.1 1 1436 123 123 LYS CD C 29.000 0.1 1 1437 123 123 LYS CE C 41.500 0.1 1 1438 123 123 LYS N N 120.500 0.1 1 1439 124 124 ARG H H 8.121 0.03 1 1440 124 124 ARG HA H 3.920 0.03 1 1441 124 124 ARG HB2 H 1.330 0.03 2 1442 124 124 ARG HB3 H 1.101 0.03 2 1443 124 124 ARG HG2 H 0.640 0.03 2 1444 124 124 ARG HG3 H 0.730 0.03 2 1445 124 124 ARG HD2 H 2.780 0.03 2 1446 124 124 ARG HD3 H 2.940 0.03 2 1447 124 124 ARG C C 176.300 0.1 1 1448 124 124 ARG CA C 56.670 0.1 1 1449 124 124 ARG CB C 30.100 0.1 1 1450 124 124 ARG CG C 27.100 0.1 1 1451 124 124 ARG CD C 42.800 0.1 1 1452 124 124 ARG N N 124.800 0.1 1 1453 125 125 VAL H H 8.167 0.03 1 1454 125 125 VAL HA H 3.985 0.03 1 1455 125 125 VAL HB H 1.962 0.03 1 1456 125 125 VAL HG1 H 0.733 0.03 2 1457 125 125 VAL HG2 H 0.860 0.03 2 1458 125 125 VAL C C 180.600 0.1 1 1459 125 125 VAL CA C 63.106 0.1 1 1460 125 125 VAL CB C 33.046 0.1 1 1461 125 125 VAL CG1 C 20.328 0.1 1 1462 125 125 VAL CG2 C 21.700 0.1 1 1463 125 125 VAL N N 128.400 0.1 1 stop_ save_