data_17577 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Siderocalin Q83 reveals a dual ligand binding mode ; _BMRB_accession_number 17577 _BMRB_flat_file_name bmr17577.str _Entry_type original _Submission_date 2011-04-07 _Accession_date 2011-04-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Siderocalin Q83 in complex with enterobactin and arachidonic acid' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Coudevylle Nicolas . . 2 Hoetzinger Matthias . . 3 Geist Leonhard . . 4 Kontaxis Georg . . 5 Bister Klaus . . 6 Konrat Robert . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 558 "13C chemical shifts" 613 "15N chemical shifts" 151 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-08 update BMRB 'update entry citation' 2011-10-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_Siderocalin_Q83_reveals_a_dual_ligand_binding_site _Saveframe_category entry_citation _Citation_full . _Citation_title 'Lipocalin Q83 reveals a dual ligand binding mode with potential implications for the functions of siderocalins.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21951132 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Coudevylle Nicolas . . 2 Hoetzinger Matthias . . 3 Geist Leonhard . . 4 Kontaxis Georg . . 5 Hartl Markus . . 6 Bister Klaus . . 7 Konrat Robert . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 50 _Journal_issue 43 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9192 _Page_last 9199 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Siderocalin Q83' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Siderocalin_Q83 $Q83 EB4 $EB4 'Gallium (III) ion' $GA 'ARACHIDONIC ACID' $ACD 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_Q83 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Q83 _Molecular_mass 18104.854 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 157 _Mol_residue_sequence ; MTVPDRSEIAGKWYVVALAS NTEFFLREKDKMKMAMARIS FLGEDELKVSYAVPKPNGCR KWETTFKKTSDDGEVYYSEE AKKKVEVLDTDYKSYAVIYA TRVKDGRTLHMMRLYSRSPE VSPAATAIFRKLAGERNYTD EMVAMLPRQEECTVDEV ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 VAL 4 PRO 5 ASP 6 ARG 7 SER 8 GLU 9 ILE 10 ALA 11 GLY 12 LYS 13 TRP 14 TYR 15 VAL 16 VAL 17 ALA 18 LEU 19 ALA 20 SER 21 ASN 22 THR 23 GLU 24 PHE 25 PHE 26 LEU 27 ARG 28 GLU 29 LYS 30 ASP 31 LYS 32 MET 33 LYS 34 MET 35 ALA 36 MET 37 ALA 38 ARG 39 ILE 40 SER 41 PHE 42 LEU 43 GLY 44 GLU 45 ASP 46 GLU 47 LEU 48 LYS 49 VAL 50 SER 51 TYR 52 ALA 53 VAL 54 PRO 55 LYS 56 PRO 57 ASN 58 GLY 59 CYS 60 ARG 61 LYS 62 TRP 63 GLU 64 THR 65 THR 66 PHE 67 LYS 68 LYS 69 THR 70 SER 71 ASP 72 ASP 73 GLY 74 GLU 75 VAL 76 TYR 77 TYR 78 SER 79 GLU 80 GLU 81 ALA 82 LYS 83 LYS 84 LYS 85 VAL 86 GLU 87 VAL 88 LEU 89 ASP 90 THR 91 ASP 92 TYR 93 LYS 94 SER 95 TYR 96 ALA 97 VAL 98 ILE 99 TYR 100 ALA 101 THR 102 ARG 103 VAL 104 LYS 105 ASP 106 GLY 107 ARG 108 THR 109 LEU 110 HIS 111 MET 112 MET 113 ARG 114 LEU 115 TYR 116 SER 117 ARG 118 SER 119 PRO 120 GLU 121 VAL 122 SER 123 PRO 124 ALA 125 ALA 126 THR 127 ALA 128 ILE 129 PHE 130 ARG 131 LYS 132 LEU 133 ALA 134 GLY 135 GLU 136 ARG 137 ASN 138 TYR 139 THR 140 ASP 141 GLU 142 MET 143 VAL 144 ALA 145 MET 146 LEU 147 PRO 148 ARG 149 GLN 150 GLU 151 GLU 152 CYS 153 THR 154 VAL 155 ASP 156 GLU 157 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 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 16682 Q83 100.00 157 100.00 100.00 2.18e-110 BMRB 4664 Q83 100.00 157 100.00 100.00 2.18e-110 PDB 1JZU "Cell Transformation By The Myc Oncogene Activates Expression Of A Lipocalin: Analysis Of The Gene (Q83) And Solution Structure " 100.00 157 100.00 100.00 2.18e-110 PDB 2KT4 "Lipocalin Q83 Is A Siderocalin" 100.00 157 100.00 100.00 2.18e-110 PDB 2LBV "Siderocalin Q83 Reveals A Dual Ligand Binding Mode" 100.00 157 100.00 100.00 2.18e-110 GB AAF35894 "lipocalin Q83 [Coturnix coturnix]" 99.36 178 100.00 100.00 6.85e-110 GB AAK31634 "lipocalin Q83 [Coturnix coturnix]" 99.36 178 99.36 100.00 2.96e-109 SP Q9I9P7 "RecName: Full=Extracellular fatty acid-binding protein; Short=Ex-FABP; AltName: Full=Lipocalin Q83; Flags: Precursor" 99.36 178 100.00 100.00 6.85e-110 stop_ save_ ############# # Ligands # ############# save_EB4 _Saveframe_category ligand _Mol_type non-polymer _Name_common "EB4 (N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris(2,3-dihydroxybenzamide))" _BMRB_code . _PDB_code EB4 _Molecular_mass 669.554 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Apr 14 11:09:00 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O6 O6 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? N1 N1 N . 0 . ? C5 C5 C . 0 . ? C4 C4 C . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C6 C6 C . 0 . ? C8 C8 C . 0 . ? N2 N2 N . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? O3 O3 O . 0 . ? N3 N3 N . 0 . ? C16 C16 C . 0 . ? C7 C7 C . 0 . ? C3 C3 C . 0 . ? C11 C11 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? C12 C12 C . 0 . ? C15 C15 C . 0 . ? C14 C14 C . 0 . ? C13 C13 C . 0 . ? O7 O7 O . 0 . ? C19 C19 C . 0 . ? C22 C22 C . 0 . ? C25 C25 C . 0 . ? O10 O10 O . 0 . ? O15 O15 O . 0 . ? C30 C30 C . 0 . ? C24 C24 C . 0 . ? C21 C21 C . 0 . ? C18 C18 C . 0 . ? O9 O9 O . 0 . ? C27 C27 C . 0 . ? O12 O12 O . 0 . ? C28 C28 C . 0 . ? O13 O13 O . 0 . ? C26 C26 C . 0 . ? O11 O11 O . 0 . ? C23 C23 C . 0 . ? C29 C29 C . 0 . ? O14 O14 O . 0 . ? C20 C20 C . 0 . ? O8 O8 O . 0 . ? C17 C17 C . 0 . ? HO6 HO6 H . 0 . ? HO4 HO4 H . 0 . ? HO5 HO5 H . 0 . ? HN1 HN1 H . 0 . ? H8 H8 H . 0 . ? HN2 HN2 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? HO3 HO3 H . 0 . ? HN3 HN3 H . 0 . ? H7 H7 H . 0 . ? H11 H11 H . 0 . ? HO1 HO1 H . 0 . ? HO2 HO2 H . 0 . ? H12 H12 H . 0 . ? H15 H15 H . 0 . ? H14 H14 H . 0 . ? H13 H13 H . 0 . ? H22 H22 H . 0 . ? H30 H30 H . 0 . ? H30A H30A H . 0 . ? H24 H24 H . 0 . ? H28 H28 H . 0 . ? H28A H28A H . 0 . ? H23 H23 H . 0 . ? H29 H29 H . 0 . ? H29A H29A 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 O6 C6 ? ? SING O6 HO6 ? ? SING O4 HO4 ? ? SING O5 C5 ? ? SING O5 HO5 ? ? SING N1 C22 ? ? SING N1 HN1 ? ? DOUB C5 C2 ? ? SING C5 C8 ? ? SING C4 O4 ? ? SING C4 C1 ? ? SING C1 O1 ? ? SING C2 C17 ? ? SING C6 C3 ? ? DOUB C8 C11 ? ? SING C8 H8 ? ? SING N2 C23 ? ? SING N2 HN2 ? ? DOUB C9 C6 ? ? SING C9 C12 ? ? SING C9 H9 ? ? SING C10 C7 ? ? DOUB C10 C13 ? ? SING C10 H10 ? ? SING O3 HO3 ? ? SING N3 C21 ? ? SING N3 C24 ? ? SING N3 HN3 ? ? DOUB C16 C1 ? ? SING C16 C19 ? ? DOUB C7 C4 ? ? SING C7 H7 ? ? SING C3 O3 ? ? DOUB C3 C18 ? ? SING C11 C14 ? ? SING C11 H11 ? ? SING O1 HO1 ? ? SING O2 C2 ? ? SING O2 HO2 ? ? DOUB C12 C15 ? ? SING C12 H12 ? ? SING C15 C18 ? ? SING C15 H15 ? ? SING C14 H14 ? ? SING C13 C16 ? ? SING C13 H13 ? ? DOUB O7 C19 ? ? SING C19 N1 ? ? SING C22 C25 ? ? SING C22 C28 ? ? SING C22 H22 ? ? SING C25 O15 ? ? DOUB O10 C25 ? ? SING O15 C30 ? ? SING C30 C24 ? ? SING C30 H30 ? ? SING C30 H30A ? ? SING C24 H24 ? ? DOUB C21 O9 ? ? SING C18 C21 ? ? SING C27 C24 ? ? SING C27 O14 ? ? DOUB O12 C27 ? ? SING C28 H28 ? ? SING C28 H28A ? ? SING O13 C28 ? ? SING O13 C26 ? ? SING C26 C23 ? ? DOUB O11 C26 ? ? SING C23 C29 ? ? SING C23 H23 ? ? SING C29 O14 ? ? SING C29 H29 ? ? SING C29 H29A ? ? SING C20 N2 ? ? DOUB O8 C20 ? ? DOUB C17 C14 ? ? SING C17 C20 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_GA _Saveframe_category ligand _Mol_type non-polymer _Name_common "GA (GALLIUM (III) ION)" _BMRB_code . _PDB_code GA _Molecular_mass 69.723 _Mol_charge 3 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Apr 14 11:15:08 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons GA GA GA . 3 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_ACD _Saveframe_category ligand _Mol_type non-polymer _Name_common "ACD (ARACHIDONIC ACID)" _BMRB_code . _PDB_code ACD _Molecular_mass 304.472 _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 Thu Apr 14 11:30:06 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 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 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 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H101 H101 H . 0 . ? H102 H102 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H131 H131 H . 0 . ? H132 H132 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H191 H191 H . 0 . ? H192 H192 H . 0 . ? H201 H201 H . 0 . ? H202 H202 H . 0 . ? H203 H203 H . 0 . ? HO2 HO2 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 ? ? DOUB C1 O1 ? ? SING C1 O2 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? DOUB C5 C6 ? ? SING C5 H5 ? ? SING C6 C7 ? ? SING C6 H6 ? ? SING C7 C8 ? ? SING C7 H71 ? ? SING C7 H72 ? ? DOUB C8 C9 ? ? SING C8 H8 ? ? SING C9 C10 ? ? SING C9 H9 ? ? SING C10 C11 ? ? SING C10 H101 ? ? SING C10 H102 ? ? DOUB C11 C12 ? ? SING C11 H11 ? ? SING C12 C13 ? ? SING C12 H12 ? ? SING C13 C14 ? ? SING C13 H131 ? ? SING C13 H132 ? ? DOUB C14 C15 ? ? SING C14 H14 ? ? SING C15 C16 ? ? SING C15 H15 ? ? SING C16 C17 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C17 C18 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C18 C19 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING C19 C20 ? ? SING C19 H191 ? ? SING C19 H192 ? ? SING C20 H201 ? ? SING C20 H202 ? ? SING C20 H203 ? ? SING O2 HO2 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide Siderocalin_Q83 59 CYS SG Siderocalin_Q83 152 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Q83 'common quail' 9091 Eukaryota Metazoa Coturnix coturnix 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 $Q83 'recombinant technology' . . . . pET3d $EB4 'purified from the natural source' . . . . . $GA 'obtained from a vendor' . . . . . $ACD 'obtained from a vendor' . . . . . 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 $Q83 1 mM '[U-100% 13C; U-100% 15N]' $EB4 1 mM 'natural abundance' $GA 1 mM 'natural abundance' $ACD 1 mM 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _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_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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 273 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 50 . 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 TMP H 1 'methyl protons' ppm 0 internal direct . . . 1 TMP C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 TMP N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D 1H-13C NOESY aromatic' 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 Siderocalin_Q83 _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 4 4 PRO C C 175.8 0.3 1 2 4 4 PRO CA C 64.3 0.3 1 3 4 4 PRO CB C 33.0 0.3 1 4 5 5 ASP H H 8.09 0.02 1 5 5 5 ASP HA H 4.51 0.02 1 6 5 5 ASP C C 177.1 0.3 1 7 5 5 ASP CA C 54.8 0.3 1 8 5 5 ASP CB C 42.4 0.3 1 9 5 5 ASP N N 119.4 0.3 1 10 6 6 ARG H H 8.59 0.02 1 11 6 6 ARG C C 177.3 0.3 1 12 6 6 ARG CA C 59.0 0.3 1 13 6 6 ARG CB C 30.5 0.3 1 14 6 6 ARG N N 124.8 0.3 1 15 7 7 SER H H 8.24 0.02 1 16 7 7 SER CA C 62.4 0.3 1 17 7 7 SER CB C 63.8 0.3 1 18 7 7 SER N N 113.8 0.3 1 19 8 8 GLU H H 8.03 0.02 1 20 8 8 GLU HA H 4.33 0.02 1 21 8 8 GLU C C 177.1 0.3 1 22 8 8 GLU CA C 58.7 0.3 1 23 8 8 GLU CB C 30.9 0.3 1 24 8 8 GLU CG C 37.8 0.3 1 25 8 8 GLU N N 120.2 0.3 1 26 9 9 ILE H H 7.53 0.02 1 27 9 9 ILE HA H 4.35 0.02 1 28 9 9 ILE HB H 2.10 0.02 1 29 9 9 ILE HG12 H 1.53 0.02 2 30 9 9 ILE HG13 H 1.44 0.02 2 31 9 9 ILE HG2 H 0.96 0.02 1 32 9 9 ILE HD1 H 0.74 0.02 1 33 9 9 ILE C C 175.0 0.3 1 34 9 9 ILE CA C 63.4 0.3 1 35 9 9 ILE CB C 40.0 0.3 1 36 9 9 ILE CG1 C 27.9 0.3 1 37 9 9 ILE CG2 C 19.7 0.3 1 38 9 9 ILE CD1 C 15.7 0.3 1 39 9 9 ILE N N 112.8 0.3 1 40 10 10 ALA H H 7.41 0.02 1 41 10 10 ALA HA H 4.07 0.02 1 42 10 10 ALA HB H 1.64 0.02 1 43 10 10 ALA C C 177.5 0.3 1 44 10 10 ALA CA C 54.0 0.3 1 45 10 10 ALA CB C 20.4 0.3 1 46 10 10 ALA N N 120.4 0.3 1 47 11 11 GLY H H 8.78 0.02 1 48 11 11 GLY HA2 H 4.67 0.02 2 49 11 11 GLY HA3 H 3.70 0.02 2 50 11 11 GLY C C 173.7 0.3 1 51 11 11 GLY CA C 45.3 0.3 1 52 11 11 GLY N N 108.3 0.3 1 53 12 12 LYS H H 8.74 0.02 1 54 12 12 LYS HA H 4.83 0.02 1 55 12 12 LYS HB2 H 1.58 0.02 2 56 12 12 LYS HB3 H 1.47 0.02 2 57 12 12 LYS C C 175.9 0.3 1 58 12 12 LYS CA C 58.3 0.3 1 59 12 12 LYS CB C 35.0 0.3 1 60 12 12 LYS CG C 26.1 0.3 1 61 12 12 LYS CD C 30.5 0.3 1 62 12 12 LYS CE C 42.7 0.3 1 63 12 12 LYS N N 122.3 0.3 1 64 13 13 TRP H H 9.44 0.02 1 65 13 13 TRP HA H 4.63 0.02 1 66 13 13 TRP HB2 H 3.35 0.02 2 67 13 13 TRP HB3 H 2.76 0.02 2 68 13 13 TRP HD1 H 7.12 0.02 1 69 13 13 TRP HE1 H 10.52 0.02 1 70 13 13 TRP HZ2 H 7.17 0.02 1 71 13 13 TRP HH2 H 6.51 0.02 1 72 13 13 TRP C C 173.3 0.3 1 73 13 13 TRP CA C 57.7 0.3 1 74 13 13 TRP CB C 35.4 0.3 1 75 13 13 TRP CD1 C 127.4 0.3 1 76 13 13 TRP CZ2 C 114.5 0.3 1 77 13 13 TRP CH2 C 122.5 0.3 1 78 13 13 TRP N N 126.0 0.3 1 79 13 13 TRP NE1 N 131.3 0.3 1 80 14 14 TYR H H 9.37 0.02 1 81 14 14 TYR HA H 5.05 0.02 1 82 14 14 TYR HB2 H 2.95 0.02 2 83 14 14 TYR HB3 H 2.81 0.02 2 84 14 14 TYR C C 175.4 0.3 1 85 14 14 TYR CA C 58.8 0.3 1 86 14 14 TYR CB C 41.5 0.3 1 87 14 14 TYR CD2 C 133.5 0.3 1 88 14 14 TYR CE2 C 117.8 0.3 1 89 14 14 TYR N N 118.3 0.3 1 90 15 15 VAL H H 9.00 0.02 1 91 15 15 VAL HA H 4.04 0.02 1 92 15 15 VAL HB H 1.97 0.02 1 93 15 15 VAL HG1 H 0.57 0.02 1 94 15 15 VAL HG2 H 0.56 0.02 1 95 15 15 VAL C C 175.5 0.3 1 96 15 15 VAL CA C 62.7 0.3 1 97 15 15 VAL CB C 32.4 0.3 1 98 15 15 VAL CG1 C 22.4 0.3 1 99 15 15 VAL CG2 C 23.2 0.3 1 100 15 15 VAL N N 124.2 0.3 1 101 16 16 VAL H H 8.42 0.02 1 102 16 16 VAL HA H 4.65 0.02 1 103 16 16 VAL HB H 2.44 0.02 1 104 16 16 VAL HG1 H 1.04 0.02 1 105 16 16 VAL HG2 H 0.70 0.02 1 106 16 16 VAL C C 175.9 0.3 1 107 16 16 VAL CA C 62.2 0.3 1 108 16 16 VAL CB C 33.6 0.3 1 109 16 16 VAL CG1 C 23.5 0.3 1 110 16 16 VAL CG2 C 19.8 0.3 1 111 16 16 VAL N N 114.6 0.3 1 112 17 17 ALA H H 7.59 0.02 1 113 17 17 ALA HA H 5.27 0.02 1 114 17 17 ALA HB H 0.96 0.02 1 115 17 17 ALA C C 174.2 0.3 1 116 17 17 ALA CA C 53.1 0.3 1 117 17 17 ALA CB C 24.1 0.3 1 118 17 17 ALA N N 122.9 0.3 1 119 18 18 LEU H H 8.57 0.02 1 120 18 18 LEU HA H 5.44 0.02 1 121 18 18 LEU HB2 H 1.77 0.02 2 122 18 18 LEU HB3 H 1.60 0.02 2 123 18 18 LEU HG H 1.57 0.02 1 124 18 18 LEU HD2 H 0.82 0.02 1 125 18 18 LEU C C 176.1 0.3 1 126 18 18 LEU CA C 54.0 0.3 1 127 18 18 LEU CB C 49.8 0.3 1 128 18 18 LEU CG C 28.3 0.3 1 129 18 18 LEU CD1 C 28.4 0.3 1 130 18 18 LEU CD2 C 24.2 0.3 1 131 18 18 LEU N N 118.0 0.3 1 132 19 19 ALA H H 8.36 0.02 1 133 19 19 ALA HA H 5.43 0.02 1 134 19 19 ALA HB H 0.75 0.02 1 135 19 19 ALA C C 174.4 0.3 1 136 19 19 ALA CA C 52.7 0.3 1 137 19 19 ALA CB C 23.1 0.3 1 138 19 19 ALA N N 120.3 0.3 1 139 20 20 SER H H 7.45 0.02 1 140 20 20 SER HA H 3.89 0.02 1 141 20 20 SER C C 170.7 0.3 1 142 20 20 SER CA C 57.2 0.3 1 143 20 20 SER CB C 64.2 0.3 1 144 20 20 SER N N 114.2 0.3 1 145 21 21 ASN H H 7.98 0.02 1 146 21 21 ASN HA H 5.22 0.02 1 147 21 21 ASN HB2 H 3.49 0.02 2 148 21 21 ASN HB3 H 3.21 0.02 2 149 21 21 ASN HD21 H 7.65 0.02 1 150 21 21 ASN HD22 H 7.01 0.02 1 151 21 21 ASN C C 176.5 0.3 1 152 21 21 ASN CA C 52.5 0.3 1 153 21 21 ASN CB C 40.3 0.3 1 154 21 21 ASN N N 117.5 0.3 1 155 21 21 ASN ND2 N 111.4 0.3 1 156 22 22 THR H H 8.14 0.02 1 157 22 22 THR HA H 4.42 0.02 1 158 22 22 THR HB H 4.73 0.02 1 159 22 22 THR HG2 H 1.69 0.02 1 160 22 22 THR C C 174.8 0.3 1 161 22 22 THR CA C 63.2 0.3 1 162 22 22 THR CB C 71.8 0.3 1 163 22 22 THR CG2 C 24.0 0.3 1 164 22 22 THR N N 112.1 0.3 1 165 23 23 GLU H H 8.98 0.02 1 166 23 23 GLU HA H 4.75 0.02 1 167 23 23 GLU C C 178.8 0.3 1 168 23 23 GLU CA C 61.3 0.3 1 169 23 23 GLU CB C 30.3 0.3 1 170 23 23 GLU CG C 37.6 0.3 1 171 23 23 GLU N N 122.7 0.3 1 172 24 24 PHE H H 8.61 0.02 1 173 24 24 PHE HA H 3.98 0.02 1 174 24 24 PHE HB2 H 3.27 0.02 2 175 24 24 PHE HB3 H 2.95 0.02 2 176 24 24 PHE C C 175.9 0.3 1 177 24 24 PHE CA C 62.9 0.3 1 178 24 24 PHE CB C 40.7 0.3 1 179 24 24 PHE N N 118.2 0.3 1 180 25 25 PHE H H 7.73 0.02 1 181 25 25 PHE HA H 3.84 0.02 1 182 25 25 PHE C C 176.5 0.3 1 183 25 25 PHE CA C 62.8 0.3 1 184 25 25 PHE CB C 40.4 0.3 1 185 25 25 PHE N N 119.0 0.3 1 186 26 26 LEU H H 8.38 0.02 1 187 26 26 LEU HA H 3.73 0.02 1 188 26 26 LEU HB2 H 1.88 0.02 2 189 26 26 LEU HB3 H 1.47 0.02 2 190 26 26 LEU HD1 H 1.10 0.02 1 191 26 26 LEU HD2 H 0.94 0.02 1 192 26 26 LEU C C 179.2 0.3 1 193 26 26 LEU CA C 58.7 0.3 1 194 26 26 LEU CB C 42.0 0.3 1 195 26 26 LEU CD1 C 24.1 0.3 1 196 26 26 LEU CD2 C 26.7 0.3 1 197 26 26 LEU N N 115.9 0.3 1 198 27 27 ARG H H 7.72 0.02 1 199 27 27 ARG HA H 4.11 0.02 1 200 27 27 ARG C C 178.4 0.3 1 201 27 27 ARG CA C 59.2 0.3 1 202 27 27 ARG CB C 32.1 0.3 1 203 27 27 ARG CG C 28.5 0.3 1 204 27 27 ARG CD C 44.5 0.3 1 205 27 27 ARG N N 116.9 0.3 1 206 28 28 GLU H H 7.66 0.02 1 207 28 28 GLU HA H 4.36 0.02 1 208 28 28 GLU C C 178.2 0.3 1 209 28 28 GLU CA C 56.7 0.3 1 210 28 28 GLU CB C 30.9 0.3 1 211 28 28 GLU CG C 35.6 0.3 1 212 28 28 GLU N N 116.0 0.3 1 213 29 29 LYS H H 7.91 0.02 1 214 29 29 LYS HA H 4.14 0.02 1 215 29 29 LYS HB2 H 1.11 0.02 2 216 29 29 LYS HB3 H 0.86 0.02 2 217 29 29 LYS C C 177.9 0.3 1 218 29 29 LYS CA C 59.9 0.3 1 219 29 29 LYS CB C 31.4 0.3 1 220 29 29 LYS CE C 43.0 0.3 1 221 29 29 LYS N N 120.7 0.3 1 222 30 30 ASP H H 8.39 0.02 1 223 30 30 ASP HA H 4.39 0.02 1 224 30 30 ASP HB2 H 2.70 0.02 2 225 30 30 ASP HB3 H 2.61 0.02 2 226 30 30 ASP C C 177.0 0.3 1 227 30 30 ASP CA C 57.2 0.3 1 228 30 30 ASP CB C 40.6 0.3 1 229 30 30 ASP N N 118.8 0.3 1 230 31 31 LYS H H 8.11 0.02 1 231 31 31 LYS HA H 4.39 0.02 1 232 31 31 LYS C C 177.2 0.3 1 233 31 31 LYS CA C 57.0 0.3 1 234 31 31 LYS CB C 34.2 0.3 1 235 31 31 LYS CG C 25.9 0.3 1 236 31 31 LYS CD C 30.2 0.3 1 237 31 31 LYS CE C 43.1 0.3 1 238 31 31 LYS N N 118.0 0.3 1 239 32 32 MET H H 7.24 0.02 1 240 32 32 MET HA H 4.52 0.02 1 241 32 32 MET HE H 2.01 0.02 1 242 32 32 MET C C 176.2 0.3 1 243 32 32 MET CA C 58.0 0.3 1 244 32 32 MET CB C 33.5 0.3 1 245 32 32 MET CG C 35.5 0.3 1 246 32 32 MET CE C 20.8 0.3 1 247 32 32 MET N N 120.3 0.3 1 248 33 33 LYS H H 8.56 0.02 1 249 33 33 LYS HA H 4.70 0.02 1 250 33 33 LYS C C 173.0 0.3 1 251 33 33 LYS CA C 56.1 0.3 1 252 33 33 LYS CB C 39.1 0.3 1 253 33 33 LYS N N 120.2 0.3 1 254 34 34 MET H H 8.37 0.02 1 255 34 34 MET HA H 4.08 0.02 1 256 34 34 MET HB2 H 2.16 0.02 2 257 34 34 MET HB3 H 2.06 0.02 2 258 34 34 MET HG2 H 3.01 0.02 2 259 34 34 MET HG3 H 2.80 0.02 2 260 34 34 MET HE H 2.22 0.02 1 261 34 34 MET C C 173.8 0.3 1 262 34 34 MET CA C 59.5 0.3 1 263 34 34 MET CB C 35.7 0.3 1 264 34 34 MET CG C 32.1 0.3 1 265 34 34 MET CE C 18.4 0.3 1 266 34 34 MET N N 118.3 0.3 1 267 35 35 ALA H H 7.36 0.02 1 268 35 35 ALA HA H 5.26 0.02 1 269 35 35 ALA HB H 1.86 0.02 1 270 35 35 ALA C C 176.1 0.3 1 271 35 35 ALA CA C 50.6 0.3 1 272 35 35 ALA CB C 23.8 0.3 1 273 35 35 ALA N N 126.0 0.3 1 274 36 36 MET H H 8.92 0.02 1 275 36 36 MET HA H 5.28 0.02 1 276 36 36 MET HE H 2.08 0.02 1 277 36 36 MET C C 172.6 0.3 1 278 36 36 MET CA C 56.1 0.3 1 279 36 36 MET CB C 39.6 0.3 1 280 36 36 MET CG C 33.4 0.3 1 281 36 36 MET CE C 19.0 0.3 1 282 36 36 MET N N 117.1 0.3 1 283 37 37 ALA H H 8.98 0.02 1 284 37 37 ALA HA H 5.43 0.02 1 285 37 37 ALA HB H 1.11 0.02 1 286 37 37 ALA C C 175.4 0.3 1 287 37 37 ALA CA C 51.2 0.3 1 288 37 37 ALA CB C 24.4 0.3 1 289 37 37 ALA N N 121.7 0.3 1 290 38 38 ARG H H 9.18 0.02 1 291 38 38 ARG HA H 5.15 0.02 1 292 38 38 ARG HB2 H 1.64 0.02 2 293 38 38 ARG HB3 H 1.33 0.02 2 294 38 38 ARG C C 174.9 0.3 1 295 38 38 ARG CA C 55.2 0.3 1 296 38 38 ARG CB C 34.6 0.3 1 297 38 38 ARG CG C 28.9 0.3 1 298 38 38 ARG CD C 44.3 0.3 1 299 38 38 ARG N N 120.4 0.3 1 300 39 39 ILE H H 8.93 0.02 1 301 39 39 ILE HA H 4.92 0.02 1 302 39 39 ILE HB H 1.51 0.02 1 303 39 39 ILE HG12 H 1.14 0.02 2 304 39 39 ILE HG13 H 0.64 0.02 2 305 39 39 ILE HG2 H 0.55 0.02 1 306 39 39 ILE HD1 H 0.23 0.02 1 307 39 39 ILE C C 175.1 0.3 1 308 39 39 ILE CA C 60.2 0.3 1 309 39 39 ILE CB C 41.4 0.3 1 310 39 39 ILE CG1 C 29.3 0.3 1 311 39 39 ILE CG2 C 18.7 0.3 1 312 39 39 ILE CD1 C 14.9 0.3 1 313 39 39 ILE N N 126.0 0.3 1 314 40 40 SER H H 8.78 0.02 1 315 40 40 SER HA H 4.63 0.02 1 316 40 40 SER HB2 H 3.76 0.02 2 317 40 40 SER HB3 H 3.64 0.02 2 318 40 40 SER CA C 57.9 0.3 1 319 40 40 SER CB C 66.3 0.3 1 320 40 40 SER N N 121.7 0.3 1 321 41 41 PHE H H 9.08 0.02 1 322 41 41 PHE HA H 4.65 0.02 1 323 41 41 PHE HB2 H 3.23 0.02 2 324 41 41 PHE HB3 H 2.89 0.02 2 325 41 41 PHE C C 175.9 0.3 1 326 41 41 PHE CA C 60.1 0.3 1 327 41 41 PHE CB C 40.7 0.3 1 328 41 41 PHE CD2 C 132.1 0.3 1 329 41 41 PHE CE2 C 131.0 0.3 1 330 41 41 PHE N N 122.3 0.3 1 331 42 42 LEU H H 8.54 0.02 1 332 42 42 LEU HA H 4.63 0.02 1 333 42 42 LEU HB2 H 1.65 0.02 2 334 42 42 LEU HB3 H 1.46 0.02 2 335 42 42 LEU HG H 1.15 0.02 1 336 42 42 LEU HD1 H 0.84 0.02 1 337 42 42 LEU HD2 H 0.82 0.02 1 338 42 42 LEU C C 176.4 0.3 1 339 42 42 LEU CA C 55.5 0.3 1 340 42 42 LEU CB C 43.8 0.3 1 341 42 42 LEU CG C 28.5 0.3 1 342 42 42 LEU CD1 C 26.9 0.3 1 343 42 42 LEU CD2 C 24.3 0.3 1 344 42 42 LEU N N 125.1 0.3 1 345 43 43 GLY H H 8.31 0.02 1 346 43 43 GLY C C 173.7 0.3 1 347 43 43 GLY CA C 45.9 0.3 1 348 43 43 GLY N N 108.7 0.3 1 349 44 44 GLU H H 8.90 0.02 1 350 44 44 GLU HA H 4.11 0.02 1 351 44 44 GLU C C 177.2 0.3 1 352 44 44 GLU CA C 59.6 0.3 1 353 44 44 GLU CB C 30.8 0.3 1 354 44 44 GLU CG C 37.3 0.3 1 355 44 44 GLU N N 120.3 0.3 1 356 45 45 ASP H H 8.50 0.02 1 357 45 45 ASP HA H 4.87 0.02 1 358 45 45 ASP HB2 H 3.01 0.02 2 359 45 45 ASP HB3 H 2.84 0.02 2 360 45 45 ASP C C 174.5 0.3 1 361 45 45 ASP CA C 54.8 0.3 1 362 45 45 ASP CB C 42.7 0.3 1 363 45 45 ASP N N 115.2 0.3 1 364 46 46 GLU H H 7.45 0.02 1 365 46 46 GLU HA H 5.57 0.02 1 366 46 46 GLU C C 174.8 0.3 1 367 46 46 GLU CA C 56.3 0.3 1 368 46 46 GLU CB C 35.0 0.3 1 369 46 46 GLU CG C 38.1 0.3 1 370 46 46 GLU N N 117.8 0.3 1 371 47 47 LEU H H 9.16 0.02 1 372 47 47 LEU HA H 4.88 0.02 1 373 47 47 LEU HB2 H 1.32 0.02 2 374 47 47 LEU HB3 H 1.14 0.02 2 375 47 47 LEU HG H 1.27 0.02 1 376 47 47 LEU HD1 H 0.20 0.02 1 377 47 47 LEU HD2 H 0.11 0.02 1 378 47 47 LEU C C 173.9 0.3 1 379 47 47 LEU CA C 55.3 0.3 1 380 47 47 LEU CB C 46.1 0.3 1 381 47 47 LEU CG C 27.7 0.3 1 382 47 47 LEU CD1 C 26.8 0.3 1 383 47 47 LEU CD2 C 27.5 0.3 1 384 47 47 LEU N N 124.2 0.3 1 385 48 48 LYS H H 9.02 0.02 1 386 48 48 LYS HA H 4.95 0.02 1 387 48 48 LYS HB2 H 1.65 0.02 2 388 48 48 LYS HB3 H 1.47 0.02 2 389 48 48 LYS HG2 H 1.22 0.02 2 390 48 48 LYS HG3 H 1.12 0.02 2 391 48 48 LYS C C 174.3 0.3 1 392 48 48 LYS CA C 56.0 0.3 1 393 48 48 LYS CB C 35.8 0.3 1 394 48 48 LYS CG C 25.8 0.3 1 395 48 48 LYS CD C 30.2 0.3 1 396 48 48 LYS CE C 42.8 0.3 1 397 48 48 LYS N N 123.8 0.3 1 398 49 49 VAL H H 8.92 0.02 1 399 49 49 VAL HA H 4.61 0.02 1 400 49 49 VAL HB H 1.63 0.02 1 401 49 49 VAL HG1 H 0.52 0.02 1 402 49 49 VAL HG2 H -0.09 0.02 1 403 49 49 VAL C C 173.8 0.3 1 404 49 49 VAL CA C 61.3 0.3 1 405 49 49 VAL CB C 35.3 0.3 1 406 49 49 VAL CG1 C 23.0 0.3 1 407 49 49 VAL CG2 C 22.5 0.3 1 408 49 49 VAL N N 126.6 0.3 1 409 50 50 SER H H 8.36 0.02 1 410 50 50 SER HA H 4.86 0.02 1 411 50 50 SER HB2 H 3.90 0.02 2 412 50 50 SER HB3 H 3.48 0.02 2 413 50 50 SER CA C 57.3 0.3 1 414 50 50 SER CB C 65.1 0.3 1 415 50 50 SER N N 120.9 0.3 1 416 51 51 TYR H H 8.99 0.02 1 417 51 51 TYR HA H 4.85 0.02 1 418 51 51 TYR C C 176.8 0.3 1 419 51 51 TYR CA C 58.2 0.3 1 420 51 51 TYR CB C 42.6 0.3 1 421 51 51 TYR CE1 C 117.8 0.3 1 422 51 51 TYR N N 122.0 0.3 1 423 52 52 ALA H H 8.64 0.02 1 424 52 52 ALA HA H 4.87 0.02 1 425 52 52 ALA HB H 0.93 0.02 1 426 52 52 ALA C C 174.8 0.3 1 427 52 52 ALA CA C 53.0 0.3 1 428 52 52 ALA CB C 21.8 0.3 1 429 52 52 ALA N N 124.0 0.3 1 430 53 53 VAL H H 9.12 0.02 1 431 53 53 VAL HA H 4.77 0.02 1 432 53 53 VAL HB H 1.82 0.02 1 433 53 53 VAL HG1 H 0.74 0.02 1 434 53 53 VAL HG2 H 0.43 0.02 1 435 53 53 VAL C C 174.2 0.3 1 436 53 53 VAL CA C 59.3 0.3 1 437 53 53 VAL CB C 36.5 0.3 1 438 53 53 VAL CG1 C 21.4 0.3 1 439 53 53 VAL CG2 C 22.0 0.3 1 440 53 53 VAL N N 124.3 0.3 1 441 54 54 PRO HA H 4.70 0.02 1 442 54 54 PRO HD2 H 3.84 0.02 2 443 54 54 PRO HD3 H 3.74 0.02 2 444 54 54 PRO CA C 64.7 0.3 1 445 54 54 PRO CB C 32.9 0.3 1 446 54 54 PRO CG C 29.7 0.3 1 447 54 54 PRO CD C 52.6 0.3 1 448 55 55 LYS H H 8.04 0.02 1 449 55 55 LYS HA H 4.93 0.02 1 450 55 55 LYS CA C 54.6 0.3 1 451 55 55 LYS CB C 33.4 0.3 1 452 55 55 LYS N N 121.1 0.3 1 453 56 56 PRO HA H 4.28 0.02 1 454 56 56 PRO HD2 H 3.98 0.02 2 455 56 56 PRO HD3 H 3.95 0.02 2 456 56 56 PRO C C 177.2 0.3 1 457 56 56 PRO CA C 66.4 0.3 1 458 56 56 PRO CB C 32.3 0.3 1 459 56 56 PRO CG C 29.4 0.3 1 460 56 56 PRO CD C 52.0 0.3 1 461 57 57 ASN H H 8.37 0.02 1 462 57 57 ASN HA H 4.72 0.02 1 463 57 57 ASN HD21 H 7.59 0.02 1 464 57 57 ASN HD22 H 6.90 0.02 1 465 57 57 ASN C C 174.9 0.3 1 466 57 57 ASN CA C 54.0 0.3 1 467 57 57 ASN CB C 39.3 0.3 1 468 57 57 ASN N N 114.2 0.3 1 469 57 57 ASN ND2 N 112.6 0.3 1 470 58 58 GLY H H 7.81 0.02 1 471 58 58 GLY C C 172.0 0.3 1 472 58 58 GLY CA C 47.0 0.3 1 473 58 58 GLY N N 106.5 0.3 1 474 60 60 ARG H H 9.12 0.02 1 475 60 60 ARG HA H 4.58 0.02 1 476 60 60 ARG C C 174.0 0.3 1 477 60 60 ARG CA C 56.5 0.3 1 478 60 60 ARG CB C 32.4 0.3 1 479 60 60 ARG CG C 28.9 0.3 1 480 60 60 ARG CD C 43.9 0.3 1 481 60 60 ARG N N 132.3 0.3 1 482 61 61 LYS H H 8.50 0.02 1 483 61 61 LYS HA H 5.52 0.02 1 484 61 61 LYS HB2 H 1.92 0.02 2 485 61 61 LYS HB3 H 1.68 0.02 2 486 61 61 LYS C C 175.9 0.3 1 487 61 61 LYS CA C 56.1 0.3 1 488 61 61 LYS CB C 36.1 0.3 1 489 61 61 LYS CG C 26.5 0.3 1 490 61 61 LYS CD C 30.4 0.3 1 491 61 61 LYS CE C 43.7 0.3 1 492 61 61 LYS N N 126.2 0.3 1 493 62 62 TRP H H 8.07 0.02 1 494 62 62 TRP HA H 4.86 0.02 1 495 62 62 TRP HD1 H 6.73 0.02 1 496 62 62 TRP HE1 H 9.53 0.02 1 497 62 62 TRP HZ2 H 6.47 0.02 1 498 62 62 TRP C C 171.9 0.3 1 499 62 62 TRP CA C 57.7 0.3 1 500 62 62 TRP CB C 31.3 0.3 1 501 62 62 TRP CD1 C 126.7 0.3 1 502 62 62 TRP CZ2 C 115.5 0.3 1 503 62 62 TRP N N 121.9 0.3 1 504 62 62 TRP NE1 N 131.7 0.3 1 505 63 63 GLU H H 8.45 0.02 1 506 63 63 GLU HA H 5.61 0.02 1 507 63 63 GLU HB2 H 1.90 0.02 2 508 63 63 GLU HB3 H 1.85 0.02 2 509 63 63 GLU C C 175.5 0.3 1 510 63 63 GLU CA C 55.2 0.3 1 511 63 63 GLU CB C 35.1 0.3 1 512 63 63 GLU CG C 37.1 0.3 1 513 63 63 GLU N N 117.1 0.3 1 514 64 64 THR H H 8.98 0.02 1 515 64 64 THR HA H 4.60 0.02 1 516 64 64 THR HB H 3.94 0.02 1 517 64 64 THR HG2 H 0.66 0.02 1 518 64 64 THR C C 171.8 0.3 1 519 64 64 THR CA C 63.0 0.3 1 520 64 64 THR CB C 72.7 0.3 1 521 64 64 THR CG2 C 23.4 0.3 1 522 64 64 THR N N 117.4 0.3 1 523 65 65 THR H H 8.38 0.02 1 524 65 65 THR HA H 5.26 0.02 1 525 65 65 THR HB H 4.00 0.02 1 526 65 65 THR HG2 H 1.15 0.02 1 527 65 65 THR C C 173.7 0.3 1 528 65 65 THR CA C 62.3 0.3 1 529 65 65 THR CB C 71.1 0.3 1 530 65 65 THR CG2 C 22.8 0.3 1 531 65 65 THR N N 119.1 0.3 1 532 66 66 PHE H H 9.59 0.02 1 533 66 66 PHE HA H 4.83 0.02 1 534 66 66 PHE HB2 H 3.04 0.02 2 535 66 66 PHE HB3 H 2.74 0.02 2 536 66 66 PHE C C 174.2 0.3 1 537 66 66 PHE CA C 58.1 0.3 1 538 66 66 PHE CB C 45.6 0.3 1 539 66 66 PHE CD2 C 132.0 0.3 1 540 66 66 PHE N N 123.4 0.3 1 541 67 67 LYS H H 8.88 0.02 1 542 67 67 LYS HA H 5.52 0.02 1 543 67 67 LYS HB2 H 2.08 0.02 2 544 67 67 LYS HB3 H 1.90 0.02 2 545 67 67 LYS C C 176.5 0.3 1 546 67 67 LYS CA C 55.5 0.3 1 547 67 67 LYS CB C 37.3 0.3 1 548 67 67 LYS CG C 26.1 0.3 1 549 67 67 LYS CD C 30.4 0.3 1 550 67 67 LYS CE C 43.2 0.3 1 551 67 67 LYS N N 119.7 0.3 1 552 68 68 LYS H H 8.85 0.02 1 553 68 68 LYS HA H 4.88 0.02 1 554 68 68 LYS HB2 H 1.79 0.02 2 555 68 68 LYS HB3 H 1.63 0.02 2 556 68 68 LYS C C 177.4 0.3 1 557 68 68 LYS CA C 58.7 0.3 1 558 68 68 LYS CB C 35.3 0.3 1 559 68 68 LYS CG C 26.0 0.3 1 560 68 68 LYS CD C 29.9 0.3 1 561 68 68 LYS CE C 44.5 0.3 1 562 68 68 LYS N N 129.1 0.3 1 563 69 69 THR H H 8.72 0.02 1 564 69 69 THR HA H 4.71 0.02 1 565 69 69 THR HB H 3.84 0.02 1 566 69 69 THR HG2 H 1.21 0.02 1 567 69 69 THR C C 174.6 0.3 1 568 69 69 THR CA C 61.9 0.3 1 569 69 69 THR CB C 70.8 0.3 1 570 69 69 THR CG2 C 23.9 0.3 1 571 69 69 THR N N 118.5 0.3 1 572 70 70 SER H H 8.35 0.02 1 573 70 70 SER HA H 4.42 0.02 1 574 70 70 SER HB2 H 4.03 0.02 2 575 70 70 SER HB3 H 3.87 0.02 2 576 70 70 SER C C 174.5 0.3 1 577 70 70 SER CA C 59.3 0.3 1 578 70 70 SER CB C 64.4 0.3 1 579 70 70 SER N N 111.8 0.3 1 580 71 71 ASP H H 7.96 0.02 1 581 71 71 ASP HA H 4.38 0.02 1 582 71 71 ASP HB2 H 2.70 0.02 2 583 71 71 ASP HB3 H 2.11 0.02 2 584 71 71 ASP C C 175.6 0.3 1 585 71 71 ASP CA C 56.1 0.3 1 586 71 71 ASP CB C 43.0 0.3 1 587 71 71 ASP N N 121.1 0.3 1 588 72 72 ASP H H 8.50 0.02 1 589 72 72 ASP HA H 4.45 0.02 1 590 72 72 ASP HB2 H 2.63 0.02 2 591 72 72 ASP HB3 H 2.54 0.02 2 592 72 72 ASP C C 175.9 0.3 1 593 72 72 ASP CA C 56.1 0.3 1 594 72 72 ASP CB C 42.1 0.3 1 595 72 72 ASP N N 121.0 0.3 1 596 73 73 GLY H H 8.20 0.02 1 597 73 73 GLY HA2 H 4.04 0.02 2 598 73 73 GLY HA3 H 3.78 0.02 2 599 73 73 GLY C C 172.8 0.3 1 600 73 73 GLY CA C 45.5 0.3 1 601 73 73 GLY N N 109.1 0.3 1 602 74 74 GLU H H 8.78 0.02 1 603 74 74 GLU HA H 4.77 0.02 1 604 74 74 GLU C C 173.6 0.3 1 605 74 74 GLU CA C 55.4 0.3 1 606 74 74 GLU CB C 30.6 0.3 1 607 74 74 GLU CG C 35.0 0.3 1 608 74 74 GLU N N 123.3 0.3 1 609 75 75 VAL H H 7.87 0.02 1 610 75 75 VAL HA H 5.04 0.02 1 611 75 75 VAL HB H 2.03 0.02 1 612 75 75 VAL HG1 H 0.96 0.02 1 613 75 75 VAL HG2 H 0.86 0.02 1 614 75 75 VAL C C 174.1 0.3 1 615 75 75 VAL CA C 62.5 0.3 1 616 75 75 VAL CB C 34.0 0.3 1 617 75 75 VAL CG1 C 23.4 0.3 1 618 75 75 VAL CG2 C 21.8 0.3 1 619 75 75 VAL N N 123.5 0.3 1 620 76 76 TYR H H 9.36 0.02 1 621 76 76 TYR HA H 5.24 0.02 1 622 76 76 TYR HB2 H 2.76 0.02 2 623 76 76 TYR HB3 H 2.54 0.02 2 624 76 76 TYR C C 174.3 0.3 1 625 76 76 TYR CA C 57.8 0.3 1 626 76 76 TYR CB C 43.7 0.3 1 627 76 76 TYR N N 125.0 0.3 1 628 77 77 TYR H H 9.48 0.02 1 629 77 77 TYR HA H 5.88 0.02 1 630 77 77 TYR C C 174.6 0.3 1 631 77 77 TYR CA C 58.0 0.3 1 632 77 77 TYR CB C 44.6 0.3 1 633 77 77 TYR N N 120.5 0.3 1 634 78 78 SER H H 8.57 0.02 1 635 78 78 SER HA H 4.83 0.02 1 636 78 78 SER C C 174.3 0.3 1 637 78 78 SER CA C 55.6 0.3 1 638 78 78 SER CB C 64.4 0.3 1 639 78 78 SER N N 125.1 0.3 1 640 79 79 GLU H H 8.67 0.02 1 641 79 79 GLU HA H 3.98 0.02 1 642 79 79 GLU HB2 H 2.11 0.02 2 643 79 79 GLU HB3 H 2.03 0.02 2 644 79 79 GLU HG2 H 2.42 0.02 2 645 79 79 GLU HG3 H 2.35 0.02 2 646 79 79 GLU C C 178.6 0.3 1 647 79 79 GLU CA C 60.1 0.3 1 648 79 79 GLU CB C 30.5 0.3 1 649 79 79 GLU CG C 36.7 0.3 1 650 79 79 GLU N N 130.0 0.3 1 651 80 80 GLU H H 8.56 0.02 1 652 80 80 GLU HA H 4.00 0.02 1 653 80 80 GLU C C 177.7 0.3 1 654 80 80 GLU CA C 60.0 0.3 1 655 80 80 GLU CB C 30.5 0.3 1 656 80 80 GLU CG C 37.2 0.3 1 657 80 80 GLU N N 118.9 0.3 1 658 81 81 ALA H H 7.41 0.02 1 659 81 81 ALA HA H 4.39 0.02 1 660 81 81 ALA HB H 1.40 0.02 1 661 81 81 ALA C C 176.0 0.3 1 662 81 81 ALA CA C 52.4 0.3 1 663 81 81 ALA CB C 20.6 0.3 1 664 81 81 ALA N N 117.6 0.3 1 665 82 82 LYS H H 7.83 0.02 1 666 82 82 LYS HA H 3.87 0.02 1 667 82 82 LYS C C 175.1 0.3 1 668 82 82 LYS CA C 57.2 0.3 1 669 82 82 LYS CB C 30.3 0.3 1 670 82 82 LYS CE C 43.6 0.3 1 671 82 82 LYS N N 118.3 0.3 1 672 83 83 LYS H H 7.15 0.02 1 673 83 83 LYS HA H 5.44 0.02 1 674 83 83 LYS HB2 H 1.76 0.02 2 675 83 83 LYS HB3 H 1.59 0.02 2 676 83 83 LYS C C 172.4 0.3 1 677 83 83 LYS CA C 55.5 0.3 1 678 83 83 LYS CB C 40.1 0.3 1 679 83 83 LYS N N 118.4 0.3 1 680 84 84 LYS H H 9.54 0.02 1 681 84 84 LYS HA H 5.68 0.02 1 682 84 84 LYS C C 174.9 0.3 1 683 84 84 LYS CA C 55.7 0.3 1 684 84 84 LYS CB C 38.0 0.3 1 685 84 84 LYS CG C 26.6 0.3 1 686 84 84 LYS CD C 30.7 0.3 1 687 84 84 LYS CE C 43.2 0.3 1 688 84 84 LYS N N 130.0 0.3 1 689 85 85 VAL H H 9.51 0.02 1 690 85 85 VAL HA H 4.98 0.02 1 691 85 85 VAL HB H 1.68 0.02 1 692 85 85 VAL HG1 H 0.73 0.02 1 693 85 85 VAL HG2 H 0.52 0.02 1 694 85 85 VAL C C 173.0 0.3 1 695 85 85 VAL CA C 61.4 0.3 1 696 85 85 VAL CB C 36.7 0.3 1 697 85 85 VAL CG1 C 22.7 0.3 1 698 85 85 VAL CG2 C 21.1 0.3 1 699 85 85 VAL N N 121.1 0.3 1 700 86 86 GLU H H 8.83 0.02 1 701 86 86 GLU HA H 5.32 0.02 1 702 86 86 GLU HB2 H 2.21 0.02 2 703 86 86 GLU HB3 H 2.13 0.02 2 704 86 86 GLU C C 175.8 0.3 1 705 86 86 GLU CA C 54.7 0.3 1 706 86 86 GLU CB C 34.2 0.3 1 707 86 86 GLU CG C 37.4 0.3 1 708 86 86 GLU N N 123.7 0.3 1 709 87 87 VAL H H 8.76 0.02 1 710 87 87 VAL HA H 4.17 0.02 1 711 87 87 VAL HB H 2.24 0.02 1 712 87 87 VAL HG1 H 0.73 0.02 1 713 87 87 VAL HG2 H 0.59 0.02 1 714 87 87 VAL C C 176.0 0.3 1 715 87 87 VAL CA C 63.5 0.3 1 716 87 87 VAL CB C 32.0 0.3 1 717 87 87 VAL CG1 C 21.5 0.3 1 718 87 87 VAL CG2 C 22.1 0.3 1 719 87 87 VAL N N 125.4 0.3 1 720 88 88 LEU H H 8.99 0.02 1 721 88 88 LEU HA H 4.39 0.02 1 722 88 88 LEU HD1 H 0.81 0.02 1 723 88 88 LEU HD2 H 0.73 0.02 1 724 88 88 LEU C C 177.2 0.3 1 725 88 88 LEU CA C 57.0 0.3 1 726 88 88 LEU CB C 44.2 0.3 1 727 88 88 LEU CD1 C 27.2 0.3 1 728 88 88 LEU CD2 C 22.4 0.3 1 729 88 88 LEU N N 128.0 0.3 1 730 89 89 ASP H H 7.14 0.02 1 731 89 89 ASP HA H 4.78 0.02 1 732 89 89 ASP HB2 H 2.82 0.02 2 733 89 89 ASP HB3 H 2.20 0.02 2 734 89 89 ASP C C 173.9 0.3 1 735 89 89 ASP CA C 55.9 0.3 1 736 89 89 ASP CB C 46.6 0.3 1 737 89 89 ASP N N 113.9 0.3 1 738 90 90 THR H H 8.07 0.02 1 739 90 90 THR HA H 3.80 0.02 1 740 90 90 THR HB H 3.94 0.02 1 741 90 90 THR HG2 H 0.04 0.02 1 742 90 90 THR C C 169.8 0.3 1 743 90 90 THR CA C 61.5 0.3 1 744 90 90 THR CB C 69.2 0.3 1 745 90 90 THR CG2 C 17.0 0.3 1 746 90 90 THR N N 119.5 0.3 1 747 91 91 ASP H H 6.79 0.02 1 748 91 91 ASP HA H 4.85 0.02 1 749 91 91 ASP HB2 H 3.27 0.02 2 750 91 91 ASP HB3 H 2.80 0.02 2 751 91 91 ASP C C 176.8 0.3 1 752 91 91 ASP CA C 53.9 0.3 1 753 91 91 ASP CB C 41.9 0.3 1 754 91 91 ASP N N 122.4 0.3 1 755 92 92 TYR H H 9.42 0.02 1 756 92 92 TYR HA H 3.51 0.02 1 757 92 92 TYR C C 173.9 0.3 1 758 92 92 TYR CA C 62.3 0.3 1 759 92 92 TYR CB C 36.6 0.3 1 760 92 92 TYR CD2 C 133.0 0.3 1 761 92 92 TYR CE2 C 118.6 0.3 1 762 92 92 TYR N N 115.1 0.3 1 763 93 93 LYS H H 8.08 0.02 1 764 93 93 LYS HA H 4.67 0.02 1 765 93 93 LYS C C 175.6 0.3 1 766 93 93 LYS CA C 59.5 0.3 1 767 93 93 LYS CB C 37.8 0.3 1 768 93 93 LYS N N 112.3 0.3 1 769 94 94 SER H H 11.42 0.02 1 770 94 94 SER HA H 4.82 0.02 1 771 94 94 SER HB2 H 4.28 0.02 2 772 94 94 SER HB3 H 3.89 0.02 2 773 94 94 SER CA C 61.2 0.3 1 774 94 94 SER CB C 68.8 0.3 1 775 94 94 SER N N 120.3 0.3 1 776 95 95 TYR H H 8.49 0.02 1 777 95 95 TYR HA H 6.15 0.02 1 778 95 95 TYR HB2 H 3.29 0.02 2 779 95 95 TYR HB3 H 3.16 0.02 2 780 95 95 TYR C C 173.5 0.3 1 781 95 95 TYR CA C 58.6 0.3 1 782 95 95 TYR CB C 42.6 0.3 1 783 95 95 TYR N N 122.7 0.3 1 784 96 96 ALA H H 9.01 0.02 1 785 96 96 ALA HA H 4.55 0.02 1 786 96 96 ALA HB H 0.88 0.02 1 787 96 96 ALA C C 174.7 0.3 1 788 96 96 ALA CA C 53.5 0.3 1 789 96 96 ALA CB C 23.7 0.3 1 790 96 96 ALA N N 120.9 0.3 1 791 97 97 VAL H H 9.31 0.02 1 792 97 97 VAL HA H 5.02 0.02 1 793 97 97 VAL HB H 2.15 0.02 1 794 97 97 VAL HG1 H 1.30 0.02 1 795 97 97 VAL HG2 H 1.19 0.02 1 796 97 97 VAL C C 174.3 0.3 1 797 97 97 VAL CA C 63.2 0.3 1 798 97 97 VAL CB C 33.6 0.3 1 799 97 97 VAL CG1 C 22.4 0.3 1 800 97 97 VAL CG2 C 23.9 0.3 1 801 97 97 VAL N N 121.7 0.3 1 802 98 98 ILE H H 9.55 0.02 1 803 98 98 ILE HA H 5.05 0.02 1 804 98 98 ILE HB H 1.98 0.02 1 805 98 98 ILE HG2 H 0.91 0.02 1 806 98 98 ILE HD1 H 0.62 0.02 1 807 98 98 ILE C C 174.0 0.3 1 808 98 98 ILE CA C 59.2 0.3 1 809 98 98 ILE CB C 42.7 0.3 1 810 98 98 ILE CG1 C 31.0 0.3 1 811 98 98 ILE CG2 C 19.9 0.3 1 812 98 98 ILE CD1 C 15.0 0.3 1 813 98 98 ILE N N 129.6 0.3 1 814 99 99 TYR H H 9.55 0.02 1 815 99 99 TYR HA H 5.26 0.02 1 816 99 99 TYR HB2 H 3.16 0.02 2 817 99 99 TYR HB3 H 2.79 0.02 2 818 99 99 TYR HD1 H 7.17 0.02 1 819 99 99 TYR C C 173.7 0.3 1 820 99 99 TYR CA C 57.7 0.3 1 821 99 99 TYR CB C 42.2 0.3 1 822 99 99 TYR CD1 C 133.0 0.3 1 823 99 99 TYR CE1 C 117.7 0.3 1 824 99 99 TYR N N 128.1 0.3 1 825 100 100 ALA H H 9.61 0.02 1 826 100 100 ALA HA H 5.72 0.02 1 827 100 100 ALA HB H 1.50 0.02 1 828 100 100 ALA C C 175.5 0.3 1 829 100 100 ALA CA C 51.4 0.3 1 830 100 100 ALA CB C 24.9 0.3 1 831 100 100 ALA N N 134.4 0.3 1 832 101 101 THR H H 9.43 0.02 1 833 101 101 THR HA H 5.45 0.02 1 834 101 101 THR HB H 4.03 0.02 1 835 101 101 THR HG2 H 1.10 0.02 1 836 101 101 THR C C 173.6 0.3 1 837 101 101 THR CA C 62.0 0.3 1 838 101 101 THR CB C 73.1 0.3 1 839 101 101 THR CG2 C 22.5 0.3 1 840 101 101 THR N N 116.2 0.3 1 841 102 102 ARG H H 8.97 0.02 1 842 102 102 ARG HA H 5.21 0.02 1 843 102 102 ARG C C 173.9 0.3 1 844 102 102 ARG CA C 55.5 0.3 1 845 102 102 ARG CB C 36.1 0.3 1 846 102 102 ARG CG C 27.6 0.3 1 847 102 102 ARG CD C 44.8 0.3 1 848 102 102 ARG N N 125.7 0.3 1 849 103 103 VAL H H 7.87 0.02 1 850 103 103 VAL HA H 4.77 0.02 1 851 103 103 VAL HB H 1.90 0.02 1 852 103 103 VAL HG1 H 0.92 0.02 1 853 103 103 VAL HG2 H 0.71 0.02 1 854 103 103 VAL C C 175.7 0.3 1 855 103 103 VAL CA C 62.4 0.3 1 856 103 103 VAL CB C 33.4 0.3 1 857 103 103 VAL CG1 C 22.1 0.3 1 858 103 103 VAL CG2 C 21.7 0.3 1 859 103 103 VAL N N 122.1 0.3 1 860 104 104 LYS H H 8.98 0.02 1 861 104 104 LYS HA H 4.46 0.02 1 862 104 104 LYS C C 175.4 0.3 1 863 104 104 LYS CA C 56.0 0.3 1 864 104 104 LYS CB C 36.4 0.3 1 865 104 104 LYS N N 130.1 0.3 1 866 106 106 GLY H H 8.33 0.02 1 867 106 106 GLY HA2 H 4.08 0.02 2 868 106 106 GLY HA3 H 3.52 0.02 2 869 106 106 GLY CA C 46.4 0.3 1 870 106 106 GLY N N 103.0 0.3 1 871 107 107 ARG H H 7.88 0.02 1 872 107 107 ARG HA H 4.67 0.02 1 873 107 107 ARG C C 174.5 0.3 1 874 107 107 ARG CA C 55.4 0.3 1 875 107 107 ARG CB C 33.2 0.3 1 876 107 107 ARG CG C 28.0 0.3 1 877 107 107 ARG CD C 44.3 0.3 1 878 107 107 ARG N N 121.3 0.3 1 879 108 108 THR H H 8.65 0.02 1 880 108 108 THR HA H 4.49 0.02 1 881 108 108 THR HB H 3.94 0.02 1 882 108 108 THR HG2 H 0.89 0.02 1 883 108 108 THR C C 173.4 0.3 1 884 108 108 THR CA C 64.1 0.3 1 885 108 108 THR CB C 69.8 0.3 1 886 108 108 THR CG2 C 23.1 0.3 1 887 108 108 THR N N 118.8 0.3 1 888 109 109 LEU H H 9.22 0.02 1 889 109 109 LEU HA H 4.73 0.02 1 890 109 109 LEU HB2 H 1.75 0.02 2 891 109 109 LEU HB3 H 1.61 0.02 2 892 109 109 LEU HG H 1.53 0.02 1 893 109 109 LEU HD1 H 0.87 0.02 1 894 109 109 LEU HD2 H 0.58 0.02 1 895 109 109 LEU C C 175.7 0.3 1 896 109 109 LEU CA C 54.3 0.3 1 897 109 109 LEU CB C 46.5 0.3 1 898 109 109 LEU CG C 27.9 0.3 1 899 109 109 LEU CD1 C 23.9 0.3 1 900 109 109 LEU CD2 C 26.4 0.3 1 901 109 109 LEU N N 128.9 0.3 1 902 110 110 HIS H H 8.49 0.02 1 903 110 110 HIS HA H 6.04 0.02 1 904 110 110 HIS HB2 H 3.07 0.02 2 905 110 110 HIS HB3 H 2.95 0.02 2 906 110 110 HIS C C 175.3 0.3 1 907 110 110 HIS CA C 55.3 0.3 1 908 110 110 HIS CB C 34.5 0.3 1 909 110 110 HIS N N 116.2 0.3 1 910 111 111 MET H H 9.09 0.02 1 911 111 111 MET HA H 4.55 0.02 1 912 111 111 MET HB2 H 1.46 0.02 2 913 111 111 MET HB3 H 1.12 0.02 2 914 111 111 MET HE H 1.23 0.02 1 915 111 111 MET C C 174.0 0.3 1 916 111 111 MET CA C 56.6 0.3 1 917 111 111 MET CB C 37.8 0.3 1 918 111 111 MET CG C 30.3 0.3 1 919 111 111 MET CE C 15.5 0.3 1 920 111 111 MET N N 123.4 0.3 1 921 112 112 MET H H 9.12 0.02 1 922 112 112 MET HA H 5.67 0.02 1 923 112 112 MET HE H 1.58 0.02 1 924 112 112 MET C C 175.4 0.3 1 925 112 112 MET CA C 55.1 0.3 1 926 112 112 MET CB C 37.2 0.3 1 927 112 112 MET CG C 34.5 0.3 1 928 112 112 MET CE C 17.5 0.3 1 929 112 112 MET N N 122.9 0.3 1 930 113 113 ARG H H 9.39 0.02 1 931 113 113 ARG HA H 5.05 0.02 1 932 113 113 ARG HB2 H 1.60 0.02 2 933 113 113 ARG HB3 H 1.21 0.02 2 934 113 113 ARG C C 173.8 0.3 1 935 113 113 ARG CA C 56.0 0.3 1 936 113 113 ARG CB C 38.6 0.3 1 937 113 113 ARG CG C 30.4 0.3 1 938 113 113 ARG CD C 43.9 0.3 1 939 113 113 ARG N N 119.5 0.3 1 940 114 114 LEU H H 8.02 0.02 1 941 114 114 LEU HA H 5.03 0.02 1 942 114 114 LEU HD1 H 1.02 0.02 1 943 114 114 LEU HD2 H 0.49 0.02 1 944 114 114 LEU C C 174.2 0.3 1 945 114 114 LEU CA C 54.1 0.3 1 946 114 114 LEU CB C 43.9 0.3 1 947 114 114 LEU CD1 C 24.0 0.3 1 948 114 114 LEU CD2 C 26.7 0.3 1 949 114 114 LEU N N 124.4 0.3 1 950 115 115 TYR H H 9.54 0.02 1 951 115 115 TYR HA H 5.80 0.02 1 952 115 115 TYR HB2 H 2.90 0.02 2 953 115 115 TYR HB3 H 2.71 0.02 2 954 115 115 TYR C C 176.5 0.3 1 955 115 115 TYR CA C 58.0 0.3 1 956 115 115 TYR CB C 42.9 0.3 1 957 115 115 TYR N N 126.0 0.3 1 958 116 116 SER H H 9.93 0.02 1 959 116 116 SER HA H 5.84 0.02 1 960 116 116 SER HB2 H 3.96 0.02 2 961 116 116 SER HB3 H 3.69 0.02 2 962 116 116 SER C C 175.4 0.3 1 963 116 116 SER CA C 56.6 0.3 1 964 116 116 SER CB C 67.7 0.3 1 965 116 116 SER N N 113.2 0.3 1 966 117 117 ARG H H 8.35 0.02 1 967 117 117 ARG HA H 3.68 0.02 1 968 117 117 ARG HB2 H 1.87 0.02 2 969 117 117 ARG HB3 H 1.43 0.02 2 970 117 117 ARG C C 175.4 0.3 1 971 117 117 ARG CA C 58.3 0.3 1 972 117 117 ARG CB C 32.5 0.3 1 973 117 117 ARG CG C 26.9 0.3 1 974 117 117 ARG CD C 43.4 0.3 1 975 117 117 ARG N N 130.5 0.3 1 976 118 118 SER H H 7.98 0.02 1 977 118 118 SER HA H 4.99 0.02 1 978 118 118 SER HB2 H 3.96 0.02 2 979 118 118 SER HB3 H 3.68 0.02 2 980 118 118 SER C C 173.4 0.3 1 981 118 118 SER CA C 54.8 0.3 1 982 118 118 SER CB C 65.8 0.3 1 983 118 118 SER N N 111.3 0.3 1 984 119 119 PRO HA H 3.97 0.02 1 985 119 119 PRO HB2 H 1.40 0.02 2 986 119 119 PRO HB3 H 1.20 0.02 2 987 119 119 PRO HG2 H 1.60 0.02 2 988 119 119 PRO HG3 H 1.15 0.02 2 989 119 119 PRO HD2 H 3.65 0.02 2 990 119 119 PRO HD3 H 3.08 0.02 2 991 119 119 PRO C C 175.5 0.3 1 992 119 119 PRO CA C 65.1 0.3 1 993 119 119 PRO CB C 32.2 0.3 1 994 119 119 PRO CG C 27.1 0.3 1 995 119 119 PRO CD C 51.1 0.3 1 996 120 120 GLU H H 7.41 0.02 1 997 120 120 GLU HA H 4.26 0.02 1 998 120 120 GLU HB2 H 1.83 0.02 2 999 120 120 GLU HB3 H 1.77 0.02 2 1000 120 120 GLU HG2 H 2.33 0.02 2 1001 120 120 GLU HG3 H 2.25 0.02 2 1002 120 120 GLU C C 174.5 0.3 1 1003 120 120 GLU CA C 55.8 0.3 1 1004 120 120 GLU CB C 29.7 0.3 1 1005 120 120 GLU CG C 37.1 0.3 1 1006 120 120 GLU N N 117.5 0.3 1 1007 121 121 VAL H H 7.90 0.02 1 1008 121 121 VAL HA H 4.14 0.02 1 1009 121 121 VAL HB H 1.85 0.02 1 1010 121 121 VAL HG1 H 1.11 0.02 1 1011 121 121 VAL HG2 H 0.78 0.02 1 1012 121 121 VAL C C 174.4 0.3 1 1013 121 121 VAL CA C 61.7 0.3 1 1014 121 121 VAL CB C 34.1 0.3 1 1015 121 121 VAL CG1 C 23.5 0.3 1 1016 121 121 VAL CG2 C 20.3 0.3 1 1017 121 121 VAL N N 124.9 0.3 1 1018 122 122 SER H H 8.68 0.02 1 1019 122 122 SER HA H 4.75 0.02 1 1020 122 122 SER HB2 H 4.26 0.02 2 1021 122 122 SER HB3 H 3.96 0.02 2 1022 122 122 SER CA C 57.3 0.3 1 1023 122 122 SER CB C 64.5 0.3 1 1024 122 122 SER N N 124.5 0.3 1 1025 123 123 PRO C C 175.6 0.3 1 1026 123 123 PRO CA C 65.9 0.3 1 1027 124 124 ALA H H 8.03 0.02 1 1028 124 124 ALA HA H 4.07 0.02 1 1029 124 124 ALA HB H 1.31 0.02 1 1030 124 124 ALA C C 179.9 0.3 1 1031 124 124 ALA CA C 55.8 0.3 1 1032 124 124 ALA CB C 19.1 0.3 1 1033 124 124 ALA N N 120.1 0.3 1 1034 125 125 ALA H H 7.51 0.02 1 1035 125 125 ALA HA H 3.43 0.02 1 1036 125 125 ALA HB H 1.14 0.02 1 1037 125 125 ALA C C 179.2 0.3 1 1038 125 125 ALA CA C 55.6 0.3 1 1039 125 125 ALA CB C 19.2 0.3 1 1040 125 125 ALA N N 121.1 0.3 1 1041 126 126 THR H H 7.82 0.02 1 1042 126 126 THR HA H 4.15 0.02 1 1043 126 126 THR HB H 3.58 0.02 1 1044 126 126 THR HG2 H 1.14 0.02 1 1045 126 126 THR C C 176.1 0.3 1 1046 126 126 THR CA C 68.9 0.3 1 1047 126 126 THR CB C 67.7 0.3 1 1048 126 126 THR CG2 C 23.9 0.3 1 1049 126 126 THR N N 113.2 0.3 1 1050 127 127 ALA H H 7.90 0.02 1 1051 127 127 ALA HA H 4.08 0.02 1 1052 127 127 ALA HB H 1.44 0.02 1 1053 127 127 ALA C C 181.1 0.3 1 1054 127 127 ALA CA C 56.2 0.3 1 1055 127 127 ALA CB C 18.7 0.3 1 1056 127 127 ALA N N 123.1 0.3 1 1057 128 128 ILE H H 7.64 0.02 1 1058 128 128 ILE HA H 3.74 0.02 1 1059 128 128 ILE HB H 1.70 0.02 1 1060 128 128 ILE HG12 H 1.59 0.02 2 1061 128 128 ILE HG13 H 1.09 0.02 2 1062 128 128 ILE HG2 H 0.99 0.02 1 1063 128 128 ILE HD1 H 0.70 0.02 1 1064 128 128 ILE C C 177.3 0.3 1 1065 128 128 ILE CA C 65.6 0.3 1 1066 128 128 ILE CB C 39.4 0.3 1 1067 128 128 ILE CG1 C 30.5 0.3 1 1068 128 128 ILE CG2 C 18.7 0.3 1 1069 128 128 ILE CD1 C 14.3 0.3 1 1070 128 128 ILE N N 120.9 0.3 1 1071 129 129 PHE H H 8.25 0.02 1 1072 129 129 PHE HA H 4.01 0.02 1 1073 129 129 PHE C C 176.1 0.3 1 1074 129 129 PHE CA C 63.3 0.3 1 1075 129 129 PHE CB C 40.9 0.3 1 1076 129 129 PHE N N 120.3 0.3 1 1077 130 130 ARG H H 8.65 0.02 1 1078 130 130 ARG HA H 3.56 0.02 1 1079 130 130 ARG HB2 H 1.94 0.02 2 1080 130 130 ARG HB3 H 1.84 0.02 2 1081 130 130 ARG C C 179.4 0.3 1 1082 130 130 ARG CA C 61.1 0.3 1 1083 130 130 ARG CB C 30.6 0.3 1 1084 130 130 ARG CG C 30.4 0.3 1 1085 130 130 ARG CD C 43.9 0.3 1 1086 130 130 ARG N N 116.3 0.3 1 1087 131 131 LYS H H 8.02 0.02 1 1088 131 131 LYS HA H 4.03 0.02 1 1089 131 131 LYS C C 179.3 0.3 1 1090 131 131 LYS CA C 60.5 0.3 1 1091 131 131 LYS CB C 33.2 0.3 1 1092 131 131 LYS CG C 25.7 0.3 1 1093 131 131 LYS CD C 30.5 0.3 1 1094 131 131 LYS CE C 43.2 0.3 1 1095 131 131 LYS N N 122.2 0.3 1 1096 132 132 LEU H H 8.45 0.02 1 1097 132 132 LEU HA H 3.93 0.02 1 1098 132 132 LEU HD1 H 1.16 0.02 1 1099 132 132 LEU HD2 H 0.87 0.02 1 1100 132 132 LEU C C 179.6 0.3 1 1101 132 132 LEU CA C 58.6 0.3 1 1102 132 132 LEU CB C 42.5 0.3 1 1103 132 132 LEU CD1 C 28.5 0.3 1 1104 132 132 LEU CD2 C 23.5 0.3 1 1105 132 132 LEU N N 120.3 0.3 1 1106 133 133 ALA H H 8.75 0.02 1 1107 133 133 ALA HA H 3.97 0.02 1 1108 133 133 ALA HB H 0.87 0.02 1 1109 133 133 ALA C C 180.4 0.3 1 1110 133 133 ALA CA C 56.0 0.3 1 1111 133 133 ALA CB C 16.9 0.3 1 1112 133 133 ALA N N 122.4 0.3 1 1113 134 134 GLY H H 8.13 0.02 1 1114 134 134 GLY C C 178.2 0.3 1 1115 134 134 GLY CA C 48.1 0.3 1 1116 134 134 GLY N N 107.4 0.3 1 1117 135 135 GLU H H 7.73 0.02 1 1118 135 135 GLU HA H 4.05 0.02 1 1119 135 135 GLU C C 177.4 0.3 1 1120 135 135 GLU CA C 59.3 0.3 1 1121 135 135 GLU CB C 30.4 0.3 1 1122 135 135 GLU CG C 37.6 0.3 1 1123 135 135 GLU N N 121.9 0.3 1 1124 136 136 ARG H H 7.13 0.02 1 1125 136 136 ARG HA H 4.15 0.02 1 1126 136 136 ARG C C 173.5 0.3 1 1127 136 136 ARG CA C 55.8 0.3 1 1128 136 136 ARG CB C 28.9 0.3 1 1129 136 136 ARG CG C 29.4 0.3 1 1130 136 136 ARG CD C 43.9 0.3 1 1131 136 136 ARG N N 118.0 0.3 1 1132 137 137 ASN H H 7.56 0.02 1 1133 137 137 ASN HA H 4.15 0.02 1 1134 137 137 ASN HB2 H 2.88 0.02 2 1135 137 137 ASN HB3 H 2.81 0.02 2 1136 137 137 ASN HD21 H 7.34 0.02 1 1137 137 137 ASN HD22 H 6.77 0.02 1 1138 137 137 ASN C C 174.2 0.3 1 1139 137 137 ASN CA C 56.0 0.3 1 1140 137 137 ASN CB C 37.2 0.3 1 1141 137 137 ASN N N 109.6 0.3 1 1142 137 137 ASN ND2 N 112.6 0.3 1 1143 138 138 TYR H H 8.02 0.02 1 1144 138 138 TYR HA H 5.29 0.02 1 1145 138 138 TYR C C 175.9 0.3 1 1146 138 138 TYR CA C 57.7 0.3 1 1147 138 138 TYR CB C 37.6 0.3 1 1148 138 138 TYR CD1 C 132.8 0.3 1 1149 138 138 TYR CE1 C 117.3 0.3 1 1150 138 138 TYR N N 118.6 0.3 1 1151 139 139 THR H H 7.74 0.02 1 1152 139 139 THR HA H 4.42 0.02 1 1153 139 139 THR HB H 4.70 0.02 1 1154 139 139 THR HG2 H 1.25 0.02 1 1155 139 139 THR C C 175.5 0.3 1 1156 139 139 THR CA C 61.4 0.3 1 1157 139 139 THR CB C 71.4 0.3 1 1158 139 139 THR CG2 C 23.1 0.3 1 1159 139 139 THR N N 115.0 0.3 1 1160 140 140 ASP H H 8.63 0.02 1 1161 140 140 ASP HA H 4.26 0.02 1 1162 140 140 ASP C C 178.4 0.3 1 1163 140 140 ASP CA C 59.0 0.3 1 1164 140 140 ASP CB C 41.8 0.3 1 1165 140 140 ASP N N 117.9 0.3 1 1166 141 141 GLU H H 8.50 0.02 1 1167 141 141 GLU HA H 4.27 0.02 1 1168 141 141 GLU HB2 H 2.11 0.02 2 1169 141 141 GLU HB3 H 2.03 0.02 2 1170 141 141 GLU C C 176.2 0.3 1 1171 141 141 GLU CA C 59.1 0.3 1 1172 141 141 GLU CB C 30.1 0.3 1 1173 141 141 GLU CG C 37.6 0.3 1 1174 141 141 GLU N N 116.8 0.3 1 1175 142 142 MET H H 7.96 0.02 1 1176 142 142 MET HA H 4.49 0.02 1 1177 142 142 MET HG2 H 2.85 0.02 2 1178 142 142 MET HG3 H 2.71 0.02 2 1179 142 142 MET HE H 2.36 0.02 1 1180 142 142 MET C C 172.9 0.3 1 1181 142 142 MET CA C 57.1 0.3 1 1182 142 142 MET CB C 33.4 0.3 1 1183 142 142 MET CG C 35.3 0.3 1 1184 142 142 MET CE C 19.9 0.3 1 1185 142 142 MET N N 117.4 0.3 1 1186 143 143 VAL H H 7.12 0.02 1 1187 143 143 VAL HA H 4.79 0.02 1 1188 143 143 VAL HB H 2.11 0.02 1 1189 143 143 VAL HG1 H 0.92 0.02 1 1190 143 143 VAL HG2 H 0.80 0.02 1 1191 143 143 VAL C C 175.6 0.3 1 1192 143 143 VAL CA C 62.2 0.3 1 1193 143 143 VAL CB C 34.5 0.3 1 1194 143 143 VAL CG1 C 22.6 0.3 1 1195 143 143 VAL CG2 C 21.8 0.3 1 1196 143 143 VAL N N 116.8 0.3 1 1197 144 144 ALA H H 9.60 0.02 1 1198 144 144 ALA HA H 4.81 0.02 1 1199 144 144 ALA HB H 1.29 0.02 1 1200 144 144 ALA C C 175.8 0.3 1 1201 144 144 ALA CA C 51.5 0.3 1 1202 144 144 ALA CB C 22.6 0.3 1 1203 144 144 ALA N N 131.0 0.3 1 1204 145 145 MET H H 8.63 0.02 1 1205 145 145 MET HA H 4.89 0.02 1 1206 145 145 MET HG2 H 2.80 0.02 2 1207 145 145 MET HG3 H 2.46 0.02 2 1208 145 145 MET HE H 1.90 0.02 1 1209 145 145 MET C C 176.9 0.3 1 1210 145 145 MET CA C 54.0 0.3 1 1211 145 145 MET CB C 30.1 0.3 1 1212 145 145 MET CG C 32.4 0.3 1 1213 145 145 MET CE C 16.9 0.3 1 1214 145 145 MET N N 122.4 0.3 1 1215 146 146 LEU H H 7.88 0.02 1 1216 146 146 LEU HA H 4.54 0.02 1 1217 146 146 LEU HB2 H 1.67 0.02 2 1218 146 146 LEU HB3 H 1.02 0.02 2 1219 146 146 LEU HG H 1.40 0.02 1 1220 146 146 LEU HD1 H 0.84 0.02 1 1221 146 146 LEU HD2 H 0.55 0.02 1 1222 146 146 LEU C C 174.5 0.3 1 1223 146 146 LEU CA C 53.9 0.3 1 1224 146 146 LEU CB C 42.8 0.3 1 1225 146 146 LEU CG C 27.4 0.3 1 1226 146 146 LEU CD1 C 25.6 0.3 1 1227 146 146 LEU CD2 C 23.5 0.3 1 1228 146 146 LEU N N 125.4 0.3 1 1229 147 147 PRO HA H 4.58 0.02 1 1230 147 147 PRO HB2 H 2.39 0.02 2 1231 147 147 PRO HB3 H 1.92 0.02 2 1232 147 147 PRO C C 176.2 0.3 1 1233 147 147 PRO CA C 63.3 0.3 1 1234 147 147 PRO CB C 33.6 0.3 1 1235 147 147 PRO CG C 28.3 0.3 1 1236 147 147 PRO CD C 52.2 0.3 1 1237 148 148 ARG H H 8.54 0.02 1 1238 148 148 ARG HA H 4.27 0.02 1 1239 148 148 ARG C C 175.5 0.3 1 1240 148 148 ARG CA C 58.3 0.3 1 1241 148 148 ARG CB C 32.4 0.3 1 1242 148 148 ARG CG C 28.1 0.3 1 1243 148 148 ARG CD C 44.8 0.3 1 1244 148 148 ARG N N 120.7 0.3 1 1245 149 149 GLN H H 7.77 0.02 1 1246 149 149 GLN HA H 4.72 0.02 1 1247 149 149 GLN C C 174.3 0.3 1 1248 149 149 GLN CA C 55.9 0.3 1 1249 149 149 GLN CB C 29.7 0.3 1 1250 149 149 GLN CG C 37.4 0.3 1 1251 149 149 GLN N N 115.0 0.3 1 1252 150 150 GLU H H 8.57 0.02 1 1253 150 150 GLU HA H 4.47 0.02 1 1254 150 150 GLU HB2 H 2.22 0.02 2 1255 150 150 GLU HB3 H 1.72 0.02 2 1256 150 150 GLU C C 175.8 0.3 1 1257 150 150 GLU CA C 56.3 0.3 1 1258 150 150 GLU CB C 32.4 0.3 1 1259 150 150 GLU CG C 37.0 0.3 1 1260 150 150 GLU N N 117.8 0.3 1 1261 151 151 GLU H H 8.00 0.02 1 1262 151 151 GLU HA H 4.26 0.02 1 1263 151 151 GLU C C 176.0 0.3 1 1264 151 151 GLU CA C 59.5 0.3 1 1265 151 151 GLU CB C 32.2 0.3 1 1266 151 151 GLU CG C 37.7 0.3 1 1267 151 151 GLU N N 119.2 0.3 1 1268 152 152 CYS H H 9.62 0.02 1 1269 152 152 CYS HA H 5.14 0.02 1 1270 152 152 CYS HB2 H 3.09 0.02 2 1271 152 152 CYS HB3 H 2.60 0.02 2 1272 152 152 CYS C C 172.8 0.3 1 1273 152 152 CYS CA C 54.0 0.3 1 1274 152 152 CYS CB C 34.9 0.3 1 1275 152 152 CYS N N 122.1 0.3 1 1276 153 153 THR H H 8.49 0.02 1 1277 153 153 THR HA H 4.86 0.02 1 1278 153 153 THR HB H 4.12 0.02 1 1279 153 153 THR HG2 H 1.03 0.02 1 1280 153 153 THR C C 173.0 0.3 1 1281 153 153 THR CA C 59.8 0.3 1 1282 153 153 THR CB C 72.5 0.3 1 1283 153 153 THR CG2 C 21.6 0.3 1 1284 153 153 THR N N 118.0 0.3 1 1285 154 154 VAL H H 6.92 0.02 1 1286 154 154 VAL HA H 4.12 0.02 1 1287 154 154 VAL HB H 1.99 0.02 1 1288 154 154 VAL HG1 H 0.67 0.02 1 1289 154 154 VAL HG2 H 0.70 0.02 1 1290 154 154 VAL C C 175.5 0.3 1 1291 154 154 VAL CA C 62.0 0.3 1 1292 154 154 VAL CB C 33.1 0.3 1 1293 154 154 VAL CG1 C 21.0 0.3 1 1294 154 154 VAL CG2 C 22.9 0.3 1 1295 154 154 VAL N N 114.9 0.3 1 1296 155 155 ASP H H 8.39 0.02 1 1297 155 155 ASP HA H 4.49 0.02 1 1298 155 155 ASP HB2 H 2.66 0.02 2 1299 155 155 ASP HB3 H 2.42 0.02 2 1300 155 155 ASP C C 175.8 0.3 1 1301 155 155 ASP CA C 55.7 0.3 1 1302 155 155 ASP CB C 42.3 0.3 1 1303 155 155 ASP N N 124.1 0.3 1 1304 156 156 GLU H H 8.45 0.02 1 1305 156 156 GLU HA H 4.17 0.02 1 1306 156 156 GLU HB2 H 2.03 0.02 2 1307 156 156 GLU HB3 H 1.83 0.02 2 1308 156 156 GLU HG2 H 2.20 0.02 2 1309 156 156 GLU HG3 H 2.03 0.02 2 1310 156 156 GLU C C 175.4 0.3 1 1311 156 156 GLU CA C 57.5 0.3 1 1312 156 156 GLU CB C 31.4 0.3 1 1313 156 156 GLU CG C 37.2 0.3 1 1314 156 156 GLU N N 121.0 0.3 1 1315 157 157 VAL H H 7.62 0.02 1 1316 157 157 VAL HA H 3.95 0.02 1 1317 157 157 VAL HB H 2.02 0.02 1 1318 157 157 VAL C C 180.7 0.3 1 1319 157 157 VAL CA C 64.4 0.3 1 1320 157 157 VAL CB C 34.2 0.3 1 1321 157 157 VAL CG1 C 21.3 0.3 1 1322 157 157 VAL N N 124.0 0.3 1 stop_ save_