data_26048 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N backbone and side-chain resonance assignment of Nostoc sp. C139A variant of the heme nitric oxide/oxygen binding (H-NOX) domain ; _BMRB_accession_number 26048 _BMRB_flat_file_name bmr26048.str _Entry_type original _Submission_date 2016-05-06 _Accession_date 2016-05-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'nostoc sp H-NOX domain is consisted of 183a.a.:M1-D183 with a mutation of Cysteine 139 to Alanine (id Uniprot of wt: Q8YUQ7)' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Spyroulias Georgios A. . 2 Alexandropoulos Ioannis . . 3 Argyriou Aikaterini I. . 4 Marousis Konstantinos D. . 5 Papapetropoulos Andreas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 775 "13C chemical shifts" 603 "15N chemical shifts" 149 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-29 original BMRB . stop_ _Original_release_date 2016-09-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; (1)H, (13)C, (15)N backbone and side-chain resonance assignment of Nostoc sp. C139A variant of the heme-nitric oxide/oxygen binding (H-NOX) domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27614467 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Alexandropoulos Ioannis . . 2 Argyriou Aikaterini I. . 3 Maroyusis Konstantinos D. . 4 Topouzis Stavros . . 5 Papapetropoulos Andreas . . 6 Spyroulias Georgios A. . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 10 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 395 _Page_last 400 _Year 2016 _Details . loop_ _Keyword 'H-NOX domain' 'Heme binding domain' 'heme sensors' 'nitrix oxide' 'soluble Guanylate Cyclase (sGC)' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'H-NOX Monomer' _Enzyme_commission_number 4.6.1.2 loop_ _Mol_system_component_name _Mol_label 'H-NOX Monomer' $nostoc_sp_H-NOX_(C139A) HEM $entity_HEM stop_ _System_molecular_weight 20990 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_nostoc_sp_H-NOX_(C139A) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common nostoc_sp_H-NOX_(C139A) _Molecular_mass 20380 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 183 _Mol_residue_sequence ; MYGLVNKAIQDMISKHHGED TWEAIKQKAGLEDIDFFVGM EAYSDDVTYHLVGAASEVLG KPAEELLIAFGEYWVTYTSE EGYGELLASAGDSLPEFMEN LDNLHARVGLSFPQLRPPAF ECQHTSSKSMELHYQSTRAG LAPMVLGLLHGLGKRFQTKV EVTQTAFRETGEDHDIFSIK YED ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 TYR 3 3 GLY 4 4 LEU 5 5 VAL 6 6 ASN 7 7 LYS 8 8 ALA 9 9 ILE 10 10 GLN 11 11 ASP 12 12 MET 13 13 ILE 14 14 SER 15 15 LYS 16 16 HIS 17 17 HIS 18 18 GLY 19 19 GLU 20 20 ASP 21 21 THR 22 22 TRP 23 23 GLU 24 24 ALA 25 25 ILE 26 26 LYS 27 27 GLN 28 28 LYS 29 29 ALA 30 30 GLY 31 31 LEU 32 32 GLU 33 33 ASP 34 34 ILE 35 35 ASP 36 36 PHE 37 37 PHE 38 38 VAL 39 39 GLY 40 40 MET 41 41 GLU 42 42 ALA 43 43 TYR 44 44 SER 45 45 ASP 46 46 ASP 47 47 VAL 48 48 THR 49 49 TYR 50 50 HIS 51 51 LEU 52 52 VAL 53 53 GLY 54 54 ALA 55 55 ALA 56 56 SER 57 57 GLU 58 58 VAL 59 59 LEU 60 60 GLY 61 61 LYS 62 62 PRO 63 63 ALA 64 64 GLU 65 65 GLU 66 66 LEU 67 67 LEU 68 68 ILE 69 69 ALA 70 70 PHE 71 71 GLY 72 72 GLU 73 73 TYR 74 74 TRP 75 75 VAL 76 76 THR 77 77 TYR 78 78 THR 79 79 SER 80 80 GLU 81 81 GLU 82 82 GLY 83 83 TYR 84 84 GLY 85 85 GLU 86 86 LEU 87 87 LEU 88 88 ALA 89 89 SER 90 90 ALA 91 91 GLY 92 92 ASP 93 93 SER 94 94 LEU 95 95 PRO 96 96 GLU 97 97 PHE 98 98 MET 99 99 GLU 100 100 ASN 101 101 LEU 102 102 ASP 103 103 ASN 104 104 LEU 105 105 HIS 106 106 ALA 107 107 ARG 108 108 VAL 109 109 GLY 110 110 LEU 111 111 SER 112 112 PHE 113 113 PRO 114 114 GLN 115 115 LEU 116 116 ARG 117 117 PRO 118 118 PRO 119 119 ALA 120 120 PHE 121 121 GLU 122 122 CYS 123 123 GLN 124 124 HIS 125 125 THR 126 126 SER 127 127 SER 128 128 LYS 129 129 SER 130 130 MET 131 131 GLU 132 132 LEU 133 133 HIS 134 134 TYR 135 135 GLN 136 136 SER 137 137 THR 138 138 ARG 139 139 ALA 140 140 GLY 141 141 LEU 142 142 ALA 143 143 PRO 144 144 MET 145 145 VAL 146 146 LEU 147 147 GLY 148 148 LEU 149 149 LEU 150 150 HIS 151 151 GLY 152 152 LEU 153 153 GLY 154 154 LYS 155 155 ARG 156 156 PHE 157 157 GLN 158 158 THR 159 159 LYS 160 160 VAL 161 161 GLU 162 162 VAL 163 163 THR 164 164 GLN 165 165 THR 166 166 ALA 167 167 PHE 168 168 ARG 169 169 GLU 170 170 THR 171 171 GLY 172 172 GLU 173 173 ASP 174 174 HIS 175 175 ASP 176 176 ILE 177 177 PHE 178 178 SER 179 179 ILE 180 180 LYS 181 181 TYR 182 182 GLU 183 183 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP Q8YUQ7 'Alr2278 protein' . . . . . PDB 4IAM 'nostoc H-NOX domain (C139A)' . . . . . stop_ save_ ############# # Ligands # ############# save_HEM _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'PROTOPORPHYRIN IX CONTAINING FE' _BMRB_code HEM _PDB_code HEM _Molecular_mass 616.487 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? CMB CMB C . 0 . ? CAB CAB C . 0 . ? CBB CBB C . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? C3C C3C C . 0 . ? C4C C4C C . 0 . ? CMC CMC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? NA NA N . 0 . ? NB NB N . 0 . ? NC NC N . 0 . ? ND ND N . 0 . ? FE FE FE . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA HMA H . 0 . ? HMAA HMAA H . 0 . ? HMAB HMAB H . 0 . ? HAA HAA H . 0 . ? HAAA HAAA H . 0 . ? HBA HBA H . 0 . ? HBAA HBAA H . 0 . ? HMB HMB H . 0 . ? HMBA HMBA H . 0 . ? HMBB HMBB H . 0 . ? HAB HAB H . 0 . ? HBB HBB H . 0 . ? HBBA HBBA H . 0 . ? HMC HMC H . 0 . ? HMCA HMCA H . 0 . ? HMCB HMCB H . 0 . ? HAC HAC H . 0 . ? HBC HBC H . 0 . ? HBCA HBCA H . 0 . ? HMD HMD H . 0 . ? HMDA HMDA H . 0 . ? HMDB HMDB H . 0 . ? HAD HAD H . 0 . ? HADA HADA H . 0 . ? HBD HBD H . 0 . ? HBDA HBDA H . 0 . ? H2A H2A H . 0 . ? H2D H2D H . 0 . ? HHA HHA 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 CHA C1A ? ? DOUB CHA C4D ? ? SING CHA HHA ? ? SING CHB C4A ? ? DOUB CHB C1B ? ? SING CHB HHB ? ? SING CHC C4B ? ? DOUB CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? DOUB C1A C2A ? ? SING C1A NA ? ? SING C2A C3A ? ? SING C2A CAA ? ? DOUB C3A C4A ? ? SING C3A CMA ? ? SING C4A NA ? ? SING CMA HMA ? ? SING CMA HMAA ? ? SING CMA HMAB ? ? SING CAA CBA ? ? SING CAA HAA ? ? SING CAA HAAA ? ? SING CBA CGA ? ? SING CBA HBA ? ? SING CBA HBAA ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING C1B C2B ? ? SING C1B NB ? ? DOUB C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? SING C3B CAB ? ? DOUB C4B NB ? ? SING CMB HMB ? ? SING CMB HMBA ? ? SING CMB HMBB ? ? DOUB CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB ? ? SING CBB HBBA ? ? SING C1C C2C ? ? SING C1C NC ? ? DOUB C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? SING C3C CAC ? ? SING C4C NC ? ? SING CMC HMC ? ? SING CMC HMCA ? ? SING CMC HMCB ? ? DOUB CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC ? ? SING CBC HBCA ? ? SING C1D C2D ? ? DOUB C1D ND ? ? DOUB C2D C3D ? ? SING C2D CMD ? ? SING C3D C4D ? ? SING C3D CAD ? ? SING C4D ND ? ? SING CMD HMD ? ? SING CMD HMDA ? ? SING CMD HMDB ? ? SING CAD CBD ? ? SING CAD HAD ? ? SING CAD HADA ? ? SING CBD CGD ? ? SING CBD HBD ? ? SING CBD HBDA ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2A H2A ? ? SING O2D H2D ? ? SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? 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 _Strain $nostoc_sp_H-NOX_(C139A) cyanobacteria 1172 Bacteria . Anabaena variabilis 'Nostoc sp. (strain PCC 7120 / UTEX 2576)' 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 $nostoc_sp_H-NOX_(C139A) 'recombinant technology' . Escherichia coli 'BL21 (DE3) STAR' pET.22b(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-1H_Sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $nostoc_sp_H-NOX_(C139A) 0.6 mM '[U-99% 15N]' 'potassium phosphate' 50 mM 'natural abundance' DSS 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_15N-13C-1H_Sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $nostoc_sp_H-NOX_(C139A) 1.0 mM '[U-98% 13C; U-98% 15N]' 'potassium phosphate' 50 mM 'natural abundance' DSS 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_1H_Sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $nostoc_sp_H-NOX_(C139A) 1.0 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' DSS 1 mM 'natural abundance' H2O 90 mM 'natural abundance' D2O 10 mM 'natural abundance' stop_ save_ save_Leu_15N_selective _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $nostoc_sp_H-NOX_(C139A) 0.5 mM [U-15N]-Leu 'potassium phosphate' 50 mM 'natural abundance' DSS 1 mM 'natural abundance' H2O 90 mM 'natural abundance' D2O 10 mM 'natural abundance' stop_ save_ save_Phe-Leu_15N_selective _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $nostoc_sp_H-NOX_(C139A) 0.8 mM '[U-15N]-Leu ; [U-15N]-Phe' 'potassium phosphate' 50 mM 'natural abundance' DSS 1 mM 'natural abundance' H2O 90 mM 'natural abundance' D2O 10 mM 'natural abundance' stop_ save_ save_Tyr-Ala_15N_selective _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $nostoc_sp_H-NOX_(C139A) 0.8 mM '[U-15N]-Ala ; [U-15N]-Tyr' 'potassium phosphate' 50 mM 'natural abundance' DSS 1 mM 'natural abundance' H2O 90 mM 'natural abundance' D2O 10 mM 'natural abundance' stop_ save_ save_Ile-Val_15N_selective _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $nostoc_sp_H-NOX_(C139A) 0.25 mM '[U-15N]-Ile ; [U-15N]-Val' 'potassium phosphate' 50 mM 'natural abundance' DSS 1 mM 'natural abundance' H2O 90 mM 'natural abundance' D2O 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.5.5 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance HD III' _Field_strength 700 _Details 'equipped with Cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $1H_Sample save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $1H_Sample save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Leu_15N_selective save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Phe-Leu_15N_selective save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Tyr-Ala_15N_selective save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Ile-Val_15N_selective save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N-1H_Sample save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $15N-1H_Sample save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N-1H_Sample save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N-13C-1H_Sample save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $15N-13C-1H_Sample save_ save_3D_CBCA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $15N-13C-1H_Sample save_ save_3D_HNCO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $15N-13C-1H_Sample save_ save_3D_HNCA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $15N-13C-1H_Sample save_ save_3D_HNCACB_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $15N-13C-1H_Sample save_ save_3D_HBHA(CO)NH_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $15N-13C-1H_Sample save_ save_3D_HN(CO)CA_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $15N-13C-1H_Sample save_ save_3D_HCCH-TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $15N-13C-1H_Sample save_ save_3D_HN(CA)CO_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $15N-13C-1H_Sample save_ save_3D_1H-13C_NOESY_aliphatic_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $15N-13C-1H_Sample save_ save_3D_1H-13C_NOESY_aromatic_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $15N-13C-1H_Sample 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' 30 . mM pH 7 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '3D HNHA' '3D 1H-15N NOESY' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D HN(CA)CO' stop_ loop_ _Sample_label $1H_Sample $Leu_15N_selective $Phe-Leu_15N_selective $Tyr-Ala_15N_selective $Ile-Val_15N_selective $15N-1H_Sample $15N-13C-1H_Sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'H-NOX Monomer' _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 6 6 ASN HA H 4.842 0.020 1 2 6 6 ASN C C 176.765 0.3 1 3 6 6 ASN CA C 57.087 0.3 1 4 6 6 ASN CB C 43.837 0.3 1 5 7 7 LYS H H 9.967 0.020 1 6 7 7 LYS HA H 4.408 0.020 1 7 7 7 LYS HB2 H 2.567 0.020 1 8 7 7 LYS HB3 H 2.567 0.020 1 9 7 7 LYS HG2 H 1.965 0.020 2 10 7 7 LYS HG3 H 2.076 0.020 2 11 7 7 LYS HD2 H 2.255 0.020 1 12 7 7 LYS HD3 H 2.255 0.020 1 13 7 7 LYS HE2 H 3.445 0.020 1 14 7 7 LYS HE3 H 3.445 0.020 1 15 7 7 LYS C C 178.834 0.3 1 16 7 7 LYS CA C 59.821 0.3 1 17 7 7 LYS CB C 33.471 0.3 1 18 7 7 LYS CG C 25.832 0.3 1 19 7 7 LYS CD C 29.639 0.3 1 20 7 7 LYS CE C 41.893 0.3 1 21 7 7 LYS N N 120.766 0.3 1 22 8 8 ALA H H 8.454 0.020 1 23 8 8 ALA HA H 3.657 0.020 1 24 8 8 ALA HB H 1.880 0.020 1 25 8 8 ALA C C 179.201 0.3 1 26 8 8 ALA CA C 56.184 0.3 1 27 8 8 ALA CB C 19.213 0.3 1 28 8 8 ALA N N 122.913 0.3 1 29 9 9 ILE H H 8.077 0.020 1 30 9 9 ILE HA H 3.372 0.020 1 31 9 9 ILE HB H 2.156 0.020 1 32 9 9 ILE HG12 H -0.141 0.020 1 33 9 9 ILE HG13 H -0.141 0.020 1 34 9 9 ILE HG2 H 0.924 0.020 1 35 9 9 ILE HD1 H 0.954 0.020 1 36 9 9 ILE C C 177.212 0.3 1 37 9 9 ILE CA C 66.667 0.3 1 38 9 9 ILE CB C 37.883 0.3 1 39 9 9 ILE CG1 C 29.466 0.3 1 40 9 9 ILE CG2 C 16.973 0.3 1 41 9 9 ILE CD1 C 13.993 0.3 1 42 9 9 ILE N N 120.279 0.3 1 43 10 10 GLN H H 7.956 0.020 1 44 10 10 GLN HA H 2.538 0.020 1 45 10 10 GLN HB2 H 2.052 0.020 1 46 10 10 GLN HB3 H 2.052 0.020 1 47 10 10 GLN HG2 H 0.153 0.020 1 48 10 10 GLN C C 178.983 0.3 1 49 10 10 GLN CA C 58.927 0.3 1 50 10 10 GLN CB C 26.825 0.3 1 51 10 10 GLN CG C 30.857 0.3 1 52 10 10 GLN N N 120.085 0.3 1 53 11 11 ASP H H 8.656 0.020 1 54 11 11 ASP HA H 4.172 0.020 1 55 11 11 ASP HB2 H 2.904 0.020 2 56 11 11 ASP HB3 H 2.762 0.020 2 57 11 11 ASP C C 177.280 0.3 1 58 11 11 ASP CA C 57.884 0.3 1 59 11 11 ASP CB C 42.418 0.3 1 60 11 11 ASP N N 122.490 0.3 1 61 12 12 MET H H 8.369 0.020 1 62 12 12 MET HA H 2.783 0.020 1 63 12 12 MET HB2 H 1.691 0.020 1 64 12 12 MET HB3 H 1.691 0.020 1 65 12 12 MET HG2 H 1.605 0.020 1 66 12 12 MET HG3 H 1.605 0.020 1 67 12 12 MET C C 178.438 0.3 1 68 12 12 MET CA C 59.586 0.3 1 69 12 12 MET CB C 32.472 0.3 1 70 12 12 MET CG C 28.979 0.3 1 71 12 12 MET N N 118.696 0.3 1 72 13 13 ILE H H 8.277 0.020 1 73 13 13 ILE HA H 3.676 0.020 1 74 13 13 ILE HB H 2.169 0.020 1 75 13 13 ILE HG12 H 1.805 0.020 1 76 13 13 ILE HG13 H 1.805 0.020 1 77 13 13 ILE HG2 H 1.119 0.020 1 78 13 13 ILE HD1 H 0.903 0.020 1 79 13 13 ILE C C 178.334 0.3 1 80 13 13 ILE CA C 64.492 0.3 1 81 13 13 ILE CB C 36.917 0.3 1 82 13 13 ILE CG1 C 28.918 0.3 1 83 13 13 ILE CG2 C 17.933 0.3 1 84 13 13 ILE CD1 C 12.280 0.3 1 85 13 13 ILE N N 116.259 0.3 1 86 14 14 SER H H 8.652 0.020 1 87 14 14 SER HA H 3.943 0.020 1 88 14 14 SER HB2 H 3.716 0.020 1 89 14 14 SER HB3 H 3.716 0.020 1 90 14 14 SER C C 178.327 0.3 1 91 14 14 SER CA C 62.524 0.3 1 92 14 14 SER CB C 67.962 0.3 1 93 14 14 SER N N 116.169 0.3 1 94 15 15 LYS H H 8.295 0.020 1 95 15 15 LYS HA H 3.915 0.020 1 96 15 15 LYS HB2 H 1.693 0.020 2 97 15 15 LYS HB3 H 1.524 0.020 2 98 15 15 LYS HG2 H 1.204 0.020 2 99 15 15 LYS HG3 H 1.151 0.020 2 100 15 15 LYS HD2 H 1.497 0.020 1 101 15 15 LYS HD3 H 1.497 0.020 1 102 15 15 LYS HE2 H 2.926 0.020 1 103 15 15 LYS HE3 H 2.926 0.020 1 104 15 15 LYS C C 178.535 0.3 1 105 15 15 LYS CA C 59.313 0.3 1 106 15 15 LYS CB C 32.408 0.3 1 107 15 15 LYS CG C 25.725 0.3 1 108 15 15 LYS CD C 28.605 0.3 1 109 15 15 LYS CE C 42.008 0.3 1 110 15 15 LYS N N 120.774 0.3 1 111 16 16 HIS H H 7.950 0.020 1 112 16 16 HIS HA H 4.287 0.020 1 113 16 16 HIS HB2 H 2.681 0.020 2 114 16 16 HIS HB3 H 2.267 0.020 2 115 16 16 HIS C C 176.713 0.3 1 116 16 16 HIS CA C 57.244 0.3 1 117 16 16 HIS CB C 30.598 0.3 1 118 16 16 HIS N N 114.977 0.3 1 119 17 17 HIS H H 8.476 0.020 1 120 17 17 HIS HA H 4.809 0.020 1 121 17 17 HIS HB2 H 3.287 0.020 2 122 17 17 HIS HB3 H 3.041 0.020 2 123 17 17 HIS C C 175.938 0.3 1 124 17 17 HIS CA C 56.274 0.3 1 125 17 17 HIS CB C 31.795 0.3 1 126 17 17 HIS N N 114.656 0.3 1 127 18 18 GLY H H 7.648 0.020 1 128 18 18 GLY HA2 H 4.779 0.020 2 129 18 18 GLY HA3 H 3.992 0.020 2 130 18 18 GLY C C 174.705 0.3 1 131 18 18 GLY CA C 44.942 0.3 1 132 18 18 GLY N N 111.053 0.3 1 133 19 19 GLU H H 9.043 0.020 1 134 19 19 GLU HA H 4.181 0.020 1 135 19 19 GLU HB2 H 2.217 0.020 2 136 19 19 GLU HB3 H 2.142 0.020 2 137 19 19 GLU HG2 H 2.451 0.020 1 138 19 19 GLU HG3 H 2.451 0.020 1 139 19 19 GLU C C 178.558 0.3 1 140 19 19 GLU CA C 60.183 0.3 1 141 19 19 GLU CB C 29.716 0.3 1 142 19 19 GLU CG C 36.878 0.3 1 143 19 19 GLU N N 122.763 0.3 1 144 20 20 ASP H H 8.967 0.020 1 145 20 20 ASP HA H 4.397 0.020 1 146 20 20 ASP HB2 H 2.707 0.020 2 147 20 20 ASP HB3 H 2.648 0.020 2 148 20 20 ASP C C 179.677 0.3 1 149 20 20 ASP CA C 57.096 0.3 1 150 20 20 ASP CB C 39.072 0.3 1 151 20 20 ASP N N 118.948 0.3 1 152 21 21 THR H H 7.827 0.020 1 153 21 21 THR HA H 3.902 0.020 1 154 21 21 THR HB H 4.033 0.020 1 155 21 21 THR HG2 H 1.039 0.020 1 156 21 21 THR C C 176.151 0.3 1 157 21 21 THR CA C 66.448 0.3 1 158 21 21 THR CB C 67.345 0.3 1 159 21 21 THR CG2 C 22.615 0.3 1 160 21 21 THR N N 120.553 0.3 1 161 22 22 TRP H H 7.793 0.020 1 162 22 22 TRP HA H 4.523 0.020 1 163 22 22 TRP HB2 H 3.535 0.020 2 164 22 22 TRP HB3 H 3.231 0.020 2 165 22 22 TRP C C 176.204 0.3 1 166 22 22 TRP CA C 60.065 0.3 1 167 22 22 TRP CB C 29.142 0.3 1 168 22 22 TRP N N 121.059 0.3 1 169 23 23 GLU H H 8.319 0.020 1 170 23 23 GLU HA H 3.437 0.020 1 171 23 23 GLU HB2 H 2.023 0.020 1 172 23 23 GLU HB3 H 2.023 0.020 1 173 23 23 GLU HG2 H 2.444 0.020 1 174 23 23 GLU HG3 H 2.444 0.020 1 175 23 23 GLU C C 178.899 0.3 1 176 23 23 GLU CA C 59.261 0.3 1 177 23 23 GLU CB C 28.712 0.3 1 178 23 23 GLU CG C 35.712 0.3 1 179 23 23 GLU N N 117.368 0.3 1 180 24 24 ALA H H 7.527 0.020 1 181 24 24 ALA HA H 4.041 0.020 1 182 24 24 ALA HB H 1.484 0.020 1 183 24 24 ALA C C 181.041 0.3 1 184 24 24 ALA CA C 54.989 0.3 1 185 24 24 ALA CB C 17.951 0.3 1 186 24 24 ALA N N 121.021 0.3 1 187 25 25 ILE H H 7.885 0.020 1 188 25 25 ILE HA H 3.250 0.020 1 189 25 25 ILE HB H 1.856 0.020 1 190 25 25 ILE HG12 H 1.883 0.020 2 191 25 25 ILE HG13 H 0.702 0.020 2 192 25 25 ILE HG2 H 0.737 0.020 1 193 25 25 ILE HD1 H 0.870 0.020 1 194 25 25 ILE C C 176.130 0.3 1 195 25 25 ILE CA C 65.870 0.3 1 196 25 25 ILE CB C 37.436 0.3 1 197 25 25 ILE CG1 C 31.274 0.3 1 198 25 25 ILE CG2 C 16.712 0.3 1 199 25 25 ILE CD1 C 15.575 0.3 1 200 25 25 ILE N N 122.184 0.3 1 201 26 26 LYS H H 8.267 0.020 1 202 26 26 LYS HA H 3.180 0.020 1 203 26 26 LYS HB2 H 1.211 0.020 2 204 26 26 LYS HB3 H 0.687 0.020 2 205 26 26 LYS HG2 H 0.856 0.020 1 206 26 26 LYS HG3 H 0.856 0.020 1 207 26 26 LYS HD2 H 1.725 0.020 1 208 26 26 LYS HD3 H 1.725 0.020 1 209 26 26 LYS HE2 H 2.905 0.020 1 210 26 26 LYS HE3 H 2.905 0.020 1 211 26 26 LYS C C 178.448 0.3 1 212 26 26 LYS CA C 60.314 0.3 1 213 26 26 LYS CB C 32.034 0.3 1 214 26 26 LYS CG C 25.401 0.3 1 215 26 26 LYS CD C 29.588 0.3 1 216 26 26 LYS CE C 42.334 0.3 1 217 26 26 LYS N N 121.216 0.3 1 218 27 27 GLN H H 7.647 0.020 1 219 27 27 GLN HA H 3.915 0.020 1 220 27 27 GLN HB2 H 2.049 0.020 1 221 27 27 GLN HB3 H 2.049 0.020 1 222 27 27 GLN HG2 H 2.261 0.020 2 223 27 27 GLN HG3 H 2.460 0.020 2 224 27 27 GLN C C 180.141 0.3 1 225 27 27 GLN CA C 58.943 0.3 1 226 27 27 GLN CB C 28.283 0.3 1 227 27 27 GLN CG C 33.710 0.3 1 228 27 27 GLN N N 116.048 0.3 1 229 28 28 LYS H H 8.010 0.020 1 230 28 28 LYS HA H 4.013 0.020 1 231 28 28 LYS HB2 H 1.856 0.020 1 232 28 28 LYS HB3 H 1.856 0.020 1 233 28 28 LYS HG2 H 1.467 0.020 1 234 28 28 LYS HG3 H 1.467 0.020 1 235 28 28 LYS HD2 H 1.638 0.020 1 236 28 28 LYS HD3 H 1.638 0.020 1 237 28 28 LYS HE2 H 2.873 0.020 1 238 28 28 LYS HE3 H 2.873 0.020 1 239 28 28 LYS C C 177.811 0.3 1 240 28 28 LYS CA C 58.504 0.3 1 241 28 28 LYS CB C 31.695 0.3 1 242 28 28 LYS CG C 24.506 0.3 1 243 28 28 LYS CD C 28.267 0.3 1 244 28 28 LYS CE C 41.588 0.3 1 245 28 28 LYS N N 122.901 0.3 1 246 29 29 ALA H H 8.292 0.020 1 247 29 29 ALA HA H 4.198 0.020 1 248 29 29 ALA HB H 1.418 0.020 1 249 29 29 ALA C C 176.643 0.3 1 250 29 29 ALA CA C 52.440 0.3 1 251 29 29 ALA CB C 19.510 0.3 1 252 29 29 ALA N N 118.819 0.3 1 253 30 30 GLY H H 7.787 0.020 1 254 30 30 GLY HA2 H 4.092 0.020 1 255 30 30 GLY HA3 H 4.092 0.020 1 256 30 30 GLY C C 176.297 0.3 1 257 30 30 GLY CA C 46.280 0.3 1 258 30 30 GLY N N 106.352 0.3 1 259 31 31 LEU H H 7.813 0.020 1 260 31 31 LEU HA H 4.783 0.020 1 261 31 31 LEU HB2 H 1.926 0.020 2 262 31 31 LEU HB3 H 1.613 0.020 2 263 31 31 LEU HG H 1.261 0.020 1 264 31 31 LEU HD1 H 1.656 0.020 1 265 31 31 LEU HD2 H 1.174 0.020 1 266 31 31 LEU C C 176.900 0.3 1 267 31 31 LEU CA C 53.475 0.3 1 268 31 31 LEU CB C 41.532 0.3 1 269 31 31 LEU CG C 27.713 0.3 1 270 31 31 LEU CD1 C 26.285 0.3 1 271 31 31 LEU CD2 C 23.300 0.3 1 272 31 31 LEU N N 119.731 0.3 1 273 32 32 GLU H H 8.877 0.020 1 274 32 32 GLU HA H 3.857 0.020 1 275 32 32 GLU HB2 H 2.039 0.020 2 276 32 32 GLU HB3 H 1.876 0.020 2 277 32 32 GLU HG2 H 2.210 0.020 2 278 32 32 GLU HG3 H 1.991 0.020 2 279 32 32 GLU C C 176.449 0.3 1 280 32 32 GLU CA C 59.173 0.3 1 281 32 32 GLU CB C 29.430 0.3 1 282 32 32 GLU CG C 35.956 0.3 1 283 32 32 GLU N N 119.512 0.3 1 284 33 33 ASP H H 8.617 0.020 1 285 33 33 ASP HA H 4.507 0.020 1 286 33 33 ASP HB2 H 2.745 0.020 2 287 33 33 ASP HB3 H 2.637 0.020 2 288 33 33 ASP C C 175.986 0.3 1 289 33 33 ASP CA C 54.711 0.3 1 290 33 33 ASP CB C 40.396 0.3 1 291 33 33 ASP N N 116.252 0.3 1 292 34 34 ILE H H 7.641 0.020 1 293 34 34 ILE HA H 4.118 0.020 1 294 34 34 ILE HB H 1.876 0.020 1 295 34 34 ILE HG12 H 1.236 0.020 2 296 34 34 ILE HG13 H 1.563 0.020 2 297 34 34 ILE HG2 H 0.357 0.020 1 298 34 34 ILE HD1 H 1.067 0.020 1 299 34 34 ILE C C 175.028 0.3 1 300 34 34 ILE CA C 60.540 0.3 1 301 34 34 ILE CB C 38.084 0.3 1 302 34 34 ILE CG1 C 27.044 0.3 1 303 34 34 ILE CG2 C 16.384 0.3 1 304 34 34 ILE CD1 C 13.317 0.3 1 305 34 34 ILE N N 121.206 0.3 1 306 35 35 ASP H H 8.625 0.020 1 307 35 35 ASP HA H 4.434 0.020 1 308 35 35 ASP HB2 H 2.730 0.020 2 309 35 35 ASP HB3 H 2.544 0.020 2 310 35 35 ASP C C 176.094 0.3 1 311 35 35 ASP CA C 56.403 0.3 1 312 35 35 ASP CB C 41.090 0.3 1 313 35 35 ASP N N 127.729 0.3 1 314 36 36 PHE H H 7.346 0.020 1 315 36 36 PHE HA H 4.795 0.020 1 316 36 36 PHE HB2 H 3.329 0.020 2 317 36 36 PHE HB3 H 3.052 0.020 2 318 36 36 PHE C C 173.991 0.3 1 319 36 36 PHE CA C 55.663 0.3 1 320 36 36 PHE CB C 40.698 0.3 1 321 36 36 PHE N N 114.117 0.3 1 322 37 37 PHE H H 9.575 0.020 1 323 37 37 PHE HA H 4.986 0.020 1 324 37 37 PHE HB2 H 3.243 0.020 2 325 37 37 PHE HB3 H 3.165 0.020 2 326 37 37 PHE C C 175.426 0.3 1 327 37 37 PHE CA C 58.384 0.3 1 328 37 37 PHE CB C 40.937 0.3 1 329 37 37 PHE N N 119.748 0.3 1 330 38 38 VAL H H 9.153 0.020 1 331 38 38 VAL HA H 4.410 0.020 1 332 38 38 VAL HB H 2.561 0.020 1 333 38 38 VAL HG2 H 1.269 0.020 1 334 38 38 VAL C C 179.132 0.3 1 335 38 38 VAL CA C 63.019 0.3 1 336 38 38 VAL CB C 32.354 0.3 1 337 38 38 VAL CG1 C 21.572 0.3 1 338 38 38 VAL CG2 C 21.897 0.3 1 339 38 38 VAL N N 125.894 0.3 1 340 39 39 GLY H H 9.360 0.020 1 341 39 39 GLY HA2 H 4.555 0.020 2 342 39 39 GLY HA3 H 4.110 0.020 2 343 39 39 GLY C C 174.823 0.3 1 344 39 39 GLY CA C 47.742 0.3 1 345 39 39 GLY N N 116.737 0.3 1 346 40 40 MET H H 8.029 0.020 1 347 40 40 MET HA H 5.106 0.020 1 348 40 40 MET HB2 H 1.935 0.020 1 349 40 40 MET HB3 H 1.935 0.020 1 350 40 40 MET HG2 H 1.594 0.020 1 351 40 40 MET HG3 H 1.594 0.020 1 352 40 40 MET C C 175.875 0.3 1 353 40 40 MET CA C 54.715 0.3 1 354 40 40 MET CB C 31.011 0.3 1 355 40 40 MET CG C 29.133 0.3 1 356 40 40 MET N N 112.850 0.3 1 357 41 41 GLU H H 8.195 0.020 1 358 41 41 GLU HA H 4.555 0.020 1 359 41 41 GLU HB2 H 2.321 0.020 2 360 41 41 GLU HB3 H 2.192 0.020 2 361 41 41 GLU HG2 H 2.072 0.020 2 362 41 41 GLU HG3 H 2.001 0.020 2 363 41 41 GLU C C 174.679 0.3 1 364 41 41 GLU CA C 55.271 0.3 1 365 41 41 GLU CB C 31.899 0.3 1 366 41 41 GLU CG C 35.858 0.3 1 367 41 41 GLU N N 121.615 0.3 1 368 42 42 ALA H H 8.684 0.020 1 369 42 42 ALA HA H 4.431 0.020 1 370 42 42 ALA HB H 1.071 0.020 1 371 42 42 ALA C C 176.975 0.3 1 372 42 42 ALA CA C 52.332 0.3 1 373 42 42 ALA CB C 18.708 0.3 1 374 42 42 ALA N N 127.655 0.3 1 375 43 43 TYR H H 8.305 0.020 1 376 43 43 TYR HA H 4.947 0.020 1 377 43 43 TYR HB2 H 3.835 0.020 2 378 43 43 TYR HB3 H 3.565 0.020 2 379 43 43 TYR C C 176.502 0.3 1 380 43 43 TYR CA C 57.906 0.3 1 381 43 43 TYR CB C 41.246 0.3 1 382 43 43 TYR N N 121.938 0.3 1 383 44 44 SER H H 9.597 0.020 1 384 44 44 SER HA H 4.715 0.020 1 385 44 44 SER HB2 H 4.492 0.020 2 386 44 44 SER HB3 H 4.262 0.020 2 387 44 44 SER CA C 59.298 0.3 1 388 44 44 SER CB C 63.461 0.3 1 389 44 44 SER N N 117.200 0.3 1 390 45 45 ASP HA H 5.190 0.020 1 391 45 45 ASP HB2 H 3.500 0.020 1 392 45 45 ASP HB3 H 3.500 0.020 1 393 45 45 ASP C C 177.555 0.3 1 394 45 45 ASP CA C 59.076 0.3 1 395 45 45 ASP CB C 40.189 0.3 1 396 46 46 ASP H H 8.828 0.020 1 397 46 46 ASP HA H 5.109 0.020 1 398 46 46 ASP HB2 H 2.614 0.020 2 399 46 46 ASP HB3 H 2.780 0.020 2 400 46 46 ASP C C 177.703 0.3 1 401 46 46 ASP CA C 57.689 0.3 1 402 46 46 ASP CB C 40.663 0.3 1 403 46 46 ASP N N 118.326 0.3 1 404 47 47 VAL H H 7.980 0.020 1 405 47 47 VAL HA H 4.047 0.020 1 406 47 47 VAL HB H 2.741 0.020 1 407 47 47 VAL HG1 H 1.354 0.020 1 408 47 47 VAL HG2 H 1.684 0.020 1 409 47 47 VAL C C 177.921 0.3 1 410 47 47 VAL CA C 67.270 0.3 1 411 47 47 VAL CB C 32.884 0.3 1 412 47 47 VAL CG1 C 21.377 0.3 1 413 47 47 VAL CG2 C 23.167 0.3 1 414 47 47 VAL N N 119.002 0.3 1 415 48 48 THR H H 7.786 0.020 1 416 48 48 THR HA H 4.361 0.020 1 417 48 48 THR HB H 3.464 0.020 1 418 48 48 THR HG2 H 1.952 0.020 1 419 48 48 THR C C 176.690 0.3 1 420 48 48 THR CA C 67.722 0.3 1 421 48 48 THR CB C 70.091 0.3 1 422 48 48 THR CG2 C 21.951 0.3 1 423 48 48 THR N N 115.700 0.3 1 424 49 49 TYR H H 7.974 0.020 1 425 49 49 TYR HA H 4.407 0.020 1 426 49 49 TYR HB2 H 3.486 0.020 1 427 49 49 TYR HB3 H 3.486 0.020 1 428 49 49 TYR C C 180.346 0.3 1 429 49 49 TYR CA C 62.117 0.3 1 430 49 49 TYR CB C 37.430 0.3 1 431 49 49 TYR N N 119.107 0.3 1 432 50 50 HIS H H 9.453 0.020 1 433 50 50 HIS HA H 4.882 0.020 1 434 50 50 HIS HB2 H 3.671 0.020 2 435 50 50 HIS HB3 H 3.465 0.020 2 436 50 50 HIS C C 178.829 0.3 1 437 50 50 HIS CA C 57.913 0.3 1 438 50 50 HIS CB C 28.986 0.3 1 439 50 50 HIS N N 119.270 0.3 1 440 51 51 LEU H H 8.546 0.020 1 441 51 51 LEU HA H 4.153 0.020 1 442 51 51 LEU HB2 H 1.648 0.020 1 443 51 51 LEU HB3 H 1.648 0.020 1 444 51 51 LEU HG H 1.446 0.020 1 445 51 51 LEU HD1 H 1.107 0.020 1 446 51 51 LEU HD2 H 0.735 0.020 1 447 51 51 LEU C C 178.375 0.3 1 448 51 51 LEU CA C 59.074 0.3 1 449 51 51 LEU CB C 43.266 0.3 1 450 51 51 LEU CG C 25.932 0.3 1 451 51 51 LEU CD1 C 24.401 0.3 1 452 51 51 LEU CD2 C 22.899 0.3 1 453 51 51 LEU N N 122.258 0.3 1 454 52 52 VAL H H 8.369 0.020 1 455 52 52 VAL HA H 3.468 0.020 1 456 52 52 VAL HB H 2.302 0.020 1 457 52 52 VAL HG1 H 1.092 0.020 1 458 52 52 VAL HG2 H 0.943 0.020 1 459 52 52 VAL C C 178.232 0.3 1 460 52 52 VAL CA C 67.586 0.3 1 461 52 52 VAL CB C 31.919 0.3 1 462 52 52 VAL CG1 C 21.269 0.3 1 463 52 52 VAL CG2 C 22.288 0.3 1 464 52 52 VAL N N 119.005 0.3 1 465 53 53 GLY H H 8.493 0.020 1 466 53 53 GLY HA2 H 4.080 0.020 2 467 53 53 GLY HA3 H 3.884 0.020 2 468 53 53 GLY C C 176.729 0.3 1 469 53 53 GLY CA C 47.446 0.3 1 470 53 53 GLY N N 106.636 0.3 1 471 54 54 ALA H H 8.407 0.020 1 472 54 54 ALA HA H 4.245 0.020 1 473 54 54 ALA HB H 1.504 0.020 1 474 54 54 ALA C C 179.249 0.3 1 475 54 54 ALA CA C 54.858 0.3 1 476 54 54 ALA CB C 20.060 0.3 1 477 54 54 ALA N N 124.756 0.3 1 478 55 55 ALA H H 8.751 0.020 1 479 55 55 ALA HA H 3.843 0.020 1 480 55 55 ALA HB H 1.425 0.020 1 481 55 55 ALA C C 178.686 0.3 1 482 55 55 ALA CA C 55.002 0.3 1 483 55 55 ALA CB C 18.144 0.3 1 484 55 55 ALA N N 120.533 0.3 1 485 56 56 SER H H 8.219 0.020 1 486 56 56 SER HA H 4.279 0.020 1 487 56 56 SER HB2 H 3.909 0.020 2 488 56 56 SER HB3 H 4.108 0.020 2 489 56 56 SER CA C 60.903 0.3 1 490 56 56 SER CB C 63.137 0.3 1 491 56 56 SER N N 112.936 0.3 1 492 57 57 GLU H H 7.548 0.020 1 493 57 57 GLU HA H 3.988 0.020 1 494 57 57 GLU HB2 H 2.144 0.020 2 495 57 57 GLU HB3 H 2.041 0.020 2 496 57 57 GLU HG2 H 2.379 0.020 1 497 57 57 GLU HG3 H 2.379 0.020 1 498 57 57 GLU C C 179.147 0.3 1 499 57 57 GLU CA C 59.423 0.3 1 500 57 57 GLU CB C 29.935 0.3 1 501 57 57 GLU CG C 36.201 0.3 1 502 57 57 GLU N N 120.048 0.3 1 503 58 58 VAL H H 8.442 0.020 1 504 58 58 VAL HA H 3.612 0.020 1 505 58 58 VAL HB H 1.750 0.020 1 506 58 58 VAL HG1 H 0.894 0.020 1 507 58 58 VAL HG2 H 0.843 0.020 1 508 58 58 VAL C C 178.260 0.3 1 509 58 58 VAL CA C 66.067 0.3 1 510 58 58 VAL CB C 32.410 0.3 1 511 58 58 VAL CG1 C 22.639 0.3 1 512 58 58 VAL CG2 C 20.799 0.3 1 513 58 58 VAL N N 119.400 0.3 1 514 59 59 LEU H H 8.538 0.020 1 515 59 59 LEU HA H 4.061 0.020 1 516 59 59 LEU HB2 H 1.121 0.020 2 517 59 59 LEU HB3 H 1.668 0.020 2 518 59 59 LEU HG H 1.498 0.020 1 519 59 59 LEU HD1 H 0.390 0.020 1 520 59 59 LEU HD2 H 0.274 0.020 1 521 59 59 LEU C C 177.893 0.3 1 522 59 59 LEU CA C 55.129 0.3 1 523 59 59 LEU CB C 41.814 0.3 1 524 59 59 LEU CG C 26.709 0.3 1 525 59 59 LEU CD1 C 24.889 0.3 1 526 59 59 LEU CD2 C 21.053 0.3 1 527 59 59 LEU N N 115.277 0.3 1 528 60 60 GLY H H 7.623 0.020 1 529 60 60 GLY HA2 H 3.792 0.020 1 530 60 60 GLY HA3 H 3.792 0.020 1 531 60 60 GLY C C 174.394 0.3 1 532 60 60 GLY CA C 46.795 0.3 1 533 60 60 GLY N N 109.003 0.3 1 534 61 61 LYS H H 7.350 0.020 1 535 61 61 LYS HA H 4.780 0.020 1 536 61 61 LYS HB2 H 1.473 0.020 2 537 61 61 LYS HB3 H 1.142 0.020 2 538 61 61 LYS HG2 H 1.176 0.020 1 539 61 61 LYS HG3 H 1.176 0.020 1 540 61 61 LYS HD2 H 1.401 0.020 1 541 61 61 LYS HD3 H 1.401 0.020 1 542 61 61 LYS HE2 H 2.847 0.020 1 543 61 61 LYS HE3 H 2.847 0.020 1 544 61 61 LYS C C 172.992 0.3 1 545 61 61 LYS CA C 51.912 0.3 1 546 61 61 LYS CB C 35.735 0.3 1 547 61 61 LYS CG C 23.755 0.3 1 548 61 61 LYS CD C 29.017 0.3 1 549 61 61 LYS CE C 41.643 0.3 1 550 61 61 LYS N N 117.866 0.3 1 551 62 62 PRO HA H 4.288 0.020 1 552 62 62 PRO HB2 H 2.427 0.020 2 553 62 62 PRO HB3 H 1.753 0.020 2 554 62 62 PRO HG2 H 2.009 0.020 1 555 62 62 PRO HG3 H 2.009 0.020 1 556 62 62 PRO HD2 H 3.829 0.020 2 557 62 62 PRO HD3 H 3.568 0.020 2 558 62 62 PRO C C 177.159 0.3 1 559 62 62 PRO CA C 62.589 0.3 1 560 62 62 PRO CB C 32.559 0.3 1 561 62 62 PRO CG C 27.719 0.3 1 562 62 62 PRO CD C 50.597 0.3 1 563 63 63 ALA H H 8.994 0.020 1 564 63 63 ALA HA H 3.735 0.020 1 565 63 63 ALA HB H 1.385 0.020 1 566 63 63 ALA C C 179.238 0.3 1 567 63 63 ALA CA C 55.961 0.3 1 568 63 63 ALA CB C 17.971 0.3 1 569 63 63 ALA N N 127.701 0.3 1 570 64 64 GLU H H 9.198 0.020 1 571 64 64 GLU HA H 3.591 0.020 1 572 64 64 GLU HB2 H 1.911 0.020 2 573 64 64 GLU HB3 H 1.773 0.020 2 574 64 64 GLU HG2 H 2.116 0.020 1 575 64 64 GLU HG3 H 2.116 0.020 1 576 64 64 GLU C C 177.576 0.3 1 577 64 64 GLU CA C 60.566 0.3 1 578 64 64 GLU CB C 29.005 0.3 1 579 64 64 GLU CG C 36.142 0.3 1 580 64 64 GLU N N 114.710 0.3 1 581 65 65 GLU H H 6.759 0.020 1 582 65 65 GLU HA H 3.694 0.020 1 583 65 65 GLU HB2 H 1.897 0.020 1 584 65 65 GLU HB3 H 1.897 0.020 1 585 65 65 GLU HG2 H 2.155 0.020 1 586 65 65 GLU HG3 H 2.155 0.020 1 587 65 65 GLU C C 180.055 0.3 1 588 65 65 GLU CA C 59.076 0.3 1 589 65 65 GLU CB C 29.419 0.3 1 590 65 65 GLU CG C 36.265 0.3 1 591 65 65 GLU N N 115.851 0.3 1 592 66 66 LEU H H 7.314 0.020 1 593 66 66 LEU HA H 3.798 0.020 1 594 66 66 LEU HB2 H 1.148 0.020 2 595 66 66 LEU HB3 H 1.800 0.020 2 596 66 66 LEU HG H 0.656 0.020 1 597 66 66 LEU HD1 H 0.610 0.020 1 598 66 66 LEU C C 178.434 0.3 1 599 66 66 LEU CA C 57.295 0.3 1 600 66 66 LEU CB C 41.787 0.3 1 601 66 66 LEU CG C 26.028 0.3 1 602 66 66 LEU CD1 C 23.448 0.3 1 603 66 66 LEU N N 120.825 0.3 1 604 67 67 LEU H H 8.131 0.020 1 605 67 67 LEU HA H 4.107 0.020 1 606 67 67 LEU HB2 H 2.616 0.020 1 607 67 67 LEU HB3 H 2.616 0.020 1 608 67 67 LEU HG H 1.700 0.020 1 609 67 67 LEU HD1 H 0.885 0.020 1 610 67 67 LEU HD2 H 0.865 0.020 1 611 67 67 LEU C C 178.484 0.3 1 612 67 67 LEU CA C 57.684 0.3 1 613 67 67 LEU CB C 43.341 0.3 1 614 67 67 LEU CG C 28.806 0.3 1 615 67 67 LEU CD1 C 26.726 0.3 1 616 67 67 LEU CD2 C 24.491 0.3 1 617 67 67 LEU N N 119.331 0.3 1 618 68 68 ILE H H 7.644 0.020 1 619 68 68 ILE HA H 2.887 0.020 1 620 68 68 ILE HB H 1.250 0.020 1 621 68 68 ILE HG12 H 0.489 0.020 1 622 68 68 ILE HG13 H 0.489 0.020 1 623 68 68 ILE HG2 H 0.223 0.020 1 624 68 68 ILE HD1 H 0.457 0.020 1 625 68 68 ILE C C 178.017 0.3 1 626 68 68 ILE CA C 65.157 0.3 1 627 68 68 ILE CB C 38.179 0.3 1 628 68 68 ILE CG1 C 29.226 0.3 1 629 68 68 ILE CG2 C 16.577 0.3 1 630 68 68 ILE CD1 C 13.752 0.3 1 631 68 68 ILE N N 121.509 0.3 1 632 69 69 ALA H H 7.102 0.020 1 633 69 69 ALA HA H 3.533 0.020 1 634 69 69 ALA HB H 1.145 0.020 1 635 69 69 ALA C C 180.325 0.3 1 636 69 69 ALA CA C 54.584 0.3 1 637 69 69 ALA CB C 17.090 0.3 1 638 69 69 ALA N N 121.174 0.3 1 639 70 70 PHE H H 8.270 0.020 1 640 70 70 PHE HA H 3.989 0.020 1 641 70 70 PHE HB2 H 2.730 0.020 2 642 70 70 PHE HB3 H 2.454 0.020 2 643 70 70 PHE C C 175.244 0.3 1 644 70 70 PHE CA C 59.774 0.3 1 645 70 70 PHE CB C 38.587 0.3 1 646 70 70 PHE N N 119.638 0.3 1 647 71 71 GLY H H 7.561 0.020 1 648 71 71 GLY HA2 H 3.740 0.020 1 649 71 71 GLY HA3 H 3.740 0.020 1 650 71 71 GLY C C 171.735 0.3 1 651 71 71 GLY CA C 45.732 0.3 1 652 71 71 GLY N N 105.869 0.3 1 653 72 72 GLU H H 6.096 0.020 1 654 72 72 GLU HA H 2.163 0.020 1 655 72 72 GLU HB2 H 1.253 0.020 2 656 72 72 GLU HB3 H 1.117 0.020 2 657 72 72 GLU HG2 H 1.402 0.020 2 658 72 72 GLU HG3 H 1.280 0.020 2 659 72 72 GLU CA C 59.075 0.3 1 660 72 72 GLU CB C 28.246 0.3 1 661 72 72 GLU CG C 35.634 0.3 1 662 72 72 GLU N N 116.811 0.3 1 663 73 73 TYR H H 7.093 0.020 1 664 73 73 TYR C C 180.303 0.3 1 665 73 73 TYR CA C 54.506 0.3 1 666 73 73 TYR CB C 39.169 0.3 1 667 73 73 TYR N N 121.739 0.3 1 668 78 78 THR HA H 3.190 0.020 1 669 78 78 THR HB H 3.324 0.020 1 670 78 78 THR HG2 H 0.591 0.020 1 671 78 78 THR C C 176.483 0.3 1 672 78 78 THR CA C 64.373 0.3 1 673 78 78 THR CB C 67.734 0.3 1 674 78 78 THR CG2 C 21.166 0.3 1 675 79 79 SER H H 5.796 0.020 1 676 79 79 SER HA H 3.483 0.020 1 677 79 79 SER HB2 H 3.528 0.020 1 678 79 79 SER HB3 H 3.528 0.020 1 679 79 79 SER CA C 61.018 0.3 1 680 79 79 SER CB C 62.641 0.3 1 681 79 79 SER N N 114.105 0.3 1 682 80 80 GLU H H 7.379 0.020 1 683 80 80 GLU HA H 3.797 0.020 1 684 80 80 GLU HB2 H 1.634 0.020 2 685 80 80 GLU HB3 H 1.521 0.020 2 686 80 80 GLU HG2 H 1.969 0.020 2 687 80 80 GLU HG3 H 1.836 0.020 2 688 80 80 GLU C C 178.129 0.3 1 689 80 80 GLU CA C 57.944 0.3 1 690 80 80 GLU CB C 29.678 0.3 1 691 80 80 GLU CG C 36.091 0.3 1 692 80 80 GLU N N 120.749 0.3 1 693 81 81 GLU H H 7.285 0.020 1 694 81 81 GLU HA H 3.877 0.020 1 695 81 81 GLU HB2 H 1.965 0.020 2 696 81 81 GLU HB3 H 0.861 0.020 2 697 81 81 GLU HG2 H 1.281 0.020 2 698 81 81 GLU HG3 H 1.143 0.020 2 699 81 81 GLU C C 175.842 0.3 1 700 81 81 GLU CA C 55.339 0.3 1 701 81 81 GLU CB C 28.114 0.3 1 702 81 81 GLU CG C 34.763 0.3 1 703 81 81 GLU N N 116.771 0.3 1 704 82 82 GLY H H 7.007 0.020 1 705 82 82 GLY HA2 H 3.823 0.020 2 706 82 82 GLY HA3 H 3.359 0.020 2 707 82 82 GLY C C 175.733 0.3 1 708 82 82 GLY CA C 45.154 0.3 1 709 82 82 GLY N N 103.242 0.3 1 710 83 83 TYR H H 7.413 0.020 1 711 83 83 TYR HA H 4.727 0.020 1 712 83 83 TYR HB2 H 2.900 0.020 1 713 83 83 TYR HB3 H 2.900 0.020 1 714 83 83 TYR C C 176.400 0.3 1 715 83 83 TYR CA C 57.901 0.3 1 716 83 83 TYR CB C 38.721 0.3 1 717 83 83 TYR N N 117.824 0.3 1 718 84 84 GLY H H 8.662 0.020 1 719 84 84 GLY HA2 H 4.100 0.020 2 720 84 84 GLY HA3 H 3.699 0.020 2 721 84 84 GLY C C 176.921 0.3 1 722 84 84 GLY CA C 48.115 0.3 1 723 84 84 GLY N N 110.126 0.3 1 724 85 85 GLU H H 8.903 0.020 1 725 85 85 GLU HA H 4.283 0.020 1 726 85 85 GLU HB2 H 2.024 0.020 1 727 85 85 GLU HB3 H 2.024 0.020 1 728 85 85 GLU HG2 H 2.295 0.020 2 729 85 85 GLU HG3 H 2.247 0.020 2 730 85 85 GLU C C 179.602 0.3 1 731 85 85 GLU CA C 59.587 0.3 1 732 85 85 GLU CB C 28.815 0.3 1 733 85 85 GLU CG C 36.470 0.3 1 734 85 85 GLU N N 122.219 0.3 1 735 86 86 LEU H H 7.617 0.020 1 736 86 86 LEU HA H 4.528 0.020 1 737 86 86 LEU C C 178.010 0.3 1 738 86 86 LEU CA C 58.589 0.3 1 739 86 86 LEU CB C 38.025 0.3 1 740 86 86 LEU N N 121.587 0.3 1 741 87 87 LEU HA H 5.802 0.020 1 742 87 87 LEU HB2 H 2.125 0.020 1 743 87 87 LEU HB3 H 2.125 0.020 1 744 87 87 LEU HG H 2.752 0.020 1 745 87 87 LEU HD1 H 2.616 0.020 1 746 87 87 LEU C C 180.706 0.3 1 747 87 87 LEU CA C 59.460 0.3 1 748 87 87 LEU CB C 43.553 0.3 1 749 87 87 LEU CG C 27.992 0.3 1 750 87 87 LEU CD1 C 25.951 0.3 1 751 88 88 ALA H H 8.593 0.020 1 752 88 88 ALA HA H 4.743 0.020 1 753 88 88 ALA HB H 1.742 0.020 1 754 88 88 ALA C C 180.482 0.3 1 755 88 88 ALA CA C 55.091 0.3 1 756 88 88 ALA CB C 18.448 0.3 1 757 88 88 ALA N N 120.938 0.3 1 758 89 89 SER H H 8.372 0.020 1 759 89 89 SER HA H 4.677 0.020 1 760 89 89 SER HB2 H 4.404 0.020 1 761 89 89 SER C C 175.323 0.3 1 762 89 89 SER CA C 60.717 0.3 1 763 89 89 SER CB C 64.013 0.3 1 764 89 89 SER N N 112.818 0.3 1 765 90 90 ALA H H 8.329 0.020 1 766 90 90 ALA HA H 5.355 0.020 1 767 90 90 ALA HB H 3.045 0.020 1 768 90 90 ALA C C 177.489 0.3 1 769 90 90 ALA CA C 54.127 0.3 1 770 90 90 ALA CB C 20.864 0.3 1 771 90 90 ALA N N 124.544 0.3 1 772 91 91 GLY H H 7.867 0.020 1 773 91 91 GLY HA2 H 5.014 0.020 2 774 91 91 GLY HA3 H 4.304 0.020 2 775 91 91 GLY C C 173.347 0.3 1 776 91 91 GLY CA C 45.924 0.3 1 777 91 91 GLY N N 102.695 0.3 1 778 92 92 ASP H H 8.948 0.020 1 779 92 92 ASP HA H 5.407 0.020 1 780 92 92 ASP HB2 H 3.116 0.020 2 781 92 92 ASP HB3 H 2.924 0.020 2 782 92 92 ASP C C 175.277 0.3 1 783 92 92 ASP CA C 54.638 0.3 1 784 92 92 ASP CB C 42.493 0.3 1 785 92 92 ASP N N 118.643 0.3 1 786 93 93 SER H H 7.782 0.020 1 787 93 93 SER HA H 4.329 0.020 1 788 93 93 SER HB2 H 3.969 0.020 1 789 93 93 SER HB3 H 3.969 0.020 1 790 93 93 SER C C 172.462 0.3 1 791 93 93 SER CA C 56.398 0.3 1 792 93 93 SER CB C 66.101 0.3 1 793 93 93 SER N N 112.655 0.3 1 794 94 94 LEU H H 9.034 0.020 1 795 94 94 LEU HA H 3.856 0.020 1 796 94 94 LEU HB2 H 1.584 0.020 2 797 94 94 LEU HB3 H 1.118 0.020 2 798 94 94 LEU HG H 0.484 0.020 1 799 94 94 LEU HD1 H 0.864 0.020 1 800 94 94 LEU HD2 H 0.461 0.020 1 801 94 94 LEU C C 174.536 0.3 1 802 94 94 LEU CA C 59.694 0.3 1 803 94 94 LEU CB C 39.128 0.3 1 804 94 94 LEU CG C 27.314 0.3 1 805 94 94 LEU CD1 C 25.928 0.3 1 806 94 94 LEU CD2 C 24.967 0.3 1 807 94 94 LEU N N 121.385 0.3 1 808 95 95 PRO HA H 4.285 0.020 1 809 95 95 PRO HB2 H 2.226 0.020 2 810 95 95 PRO HB3 H 2.083 0.020 2 811 95 95 PRO HG2 H 1.840 0.020 1 812 95 95 PRO HG3 H 1.840 0.020 1 813 95 95 PRO HD2 H 3.837 0.020 2 814 95 95 PRO HD3 H 3.085 0.020 2 815 95 95 PRO C C 178.214 0.3 1 816 95 95 PRO CA C 66.668 0.3 1 817 95 95 PRO CB C 30.527 0.3 1 818 95 95 PRO CG C 28.525 0.3 1 819 95 95 PRO CD C 49.433 0.3 1 820 96 96 GLU H H 6.913 0.020 1 821 96 96 GLU HA H 4.484 0.020 1 822 96 96 GLU HB2 H 2.421 0.020 2 823 96 96 GLU HB3 H 2.279 0.020 2 824 96 96 GLU HG2 H 2.787 0.020 2 825 96 96 GLU HG3 H 2.738 0.020 2 826 96 96 GLU C C 178.660 0.3 1 827 96 96 GLU CA C 59.560 0.3 1 828 96 96 GLU CB C 31.342 0.3 1 829 96 96 GLU CG C 37.088 0.3 1 830 96 96 GLU N N 116.194 0.3 1 831 97 97 PHE H H 8.853 0.020 1 832 97 97 PHE HA H 5.384 0.020 1 833 97 97 PHE HB2 H 3.975 0.020 2 834 97 97 PHE HB3 H 3.607 0.020 2 835 97 97 PHE C C 180.091 0.3 1 836 97 97 PHE CA C 62.101 0.3 1 837 97 97 PHE CB C 41.842 0.3 1 838 97 97 PHE N N 120.199 0.3 1 839 98 98 MET H H 8.947 0.020 1 840 98 98 MET HA H 4.010 0.020 1 841 98 98 MET HB2 H 1.880 0.020 1 842 98 98 MET HB3 H 1.880 0.020 1 843 98 98 MET HG2 H 2.269 0.020 1 844 98 98 MET HG3 H 2.269 0.020 1 845 98 98 MET C C 179.760 0.3 1 846 98 98 MET CA C 58.142 0.3 1 847 98 98 MET CB C 32.225 0.3 1 848 98 98 MET CG C 31.259 0.3 1 849 98 98 MET N N 115.037 0.3 1 850 99 99 GLU H H 8.320 0.020 1 851 99 99 GLU HA H 4.943 0.020 1 852 99 99 GLU HB2 H 2.893 0.020 2 853 99 99 GLU HB3 H 2.732 0.020 2 854 99 99 GLU HG2 H 3.175 0.020 2 855 99 99 GLU HG3 H 2.918 0.020 2 856 99 99 GLU C C 178.899 0.3 1 857 99 99 GLU CA C 59.359 0.3 1 858 99 99 GLU CB C 30.613 0.3 1 859 99 99 GLU CG C 36.631 0.3 1 860 99 99 GLU N N 117.124 0.3 1 861 100 100 ASN H H 8.975 0.020 1 862 100 100 ASN HA H 5.036 0.020 1 863 100 100 ASN HB2 H 4.409 0.020 1 864 100 100 ASN C C 178.119 0.3 1 865 100 100 ASN CA C 54.871 0.3 1 866 100 100 ASN CB C 41.944 0.3 1 867 100 100 ASN N N 117.878 0.3 1 868 109 109 GLY HA2 H 3.551 0.020 1 869 109 109 GLY HA3 H 3.551 0.020 1 870 109 109 GLY C C 172.603 0.3 1 871 109 109 GLY CA C 44.179 0.3 1 872 110 110 LEU H H 5.905 0.020 1 873 110 110 LEU HA H 3.362 0.020 1 874 110 110 LEU HB2 H 1.174 0.020 2 875 110 110 LEU HB3 H 0.906 0.020 2 876 110 110 LEU HG H 0.888 0.020 1 877 110 110 LEU HD1 H 0.489 0.020 1 878 110 110 LEU HD2 H 0.321 0.020 1 879 110 110 LEU CA C 56.489 0.3 1 880 110 110 LEU CB C 40.682 0.3 1 881 110 110 LEU CG C 25.799 0.3 1 882 110 110 LEU CD1 C 24.588 0.3 1 883 110 110 LEU CD2 C 21.534 0.3 1 884 110 110 LEU N N 117.858 0.3 1 885 111 111 SER H H 6.376 0.020 1 886 111 111 SER HA H 3.798 0.020 1 887 111 111 SER HB2 H 2.896 0.020 2 888 111 111 SER HB3 H 2.730 0.020 2 889 111 111 SER CA C 58.240 0.3 1 890 111 111 SER CB C 63.485 0.3 1 891 111 111 SER N N 110.802 0.3 1 892 112 112 PHE H H 5.902 0.020 1 893 112 112 PHE HA H 3.801 0.020 1 894 112 112 PHE HB2 H 2.758 0.020 1 895 112 112 PHE HB3 H 2.758 0.020 1 896 112 112 PHE CA C 53.689 0.3 1 897 112 112 PHE CB C 38.756 0.3 1 898 112 112 PHE N N 118.823 0.3 1 899 113 113 PRO HA H 3.714 0.020 1 900 113 113 PRO HB2 H 1.958 0.020 2 901 113 113 PRO HB3 H 1.611 0.020 2 902 113 113 PRO HG2 H 1.685 0.020 2 903 113 113 PRO HG3 H 1.593 0.020 2 904 113 113 PRO HD2 H 3.295 0.020 2 905 113 113 PRO HD3 H 2.940 0.020 2 906 113 113 PRO C C 177.444 0.3 1 907 113 113 PRO CA C 64.651 0.3 1 908 113 113 PRO CB C 31.763 0.3 1 909 113 113 PRO CG C 26.843 0.3 1 910 113 113 PRO CD C 49.962 0.3 1 911 114 114 GLN H H 7.800 0.020 1 912 114 114 GLN HA H 4.150 0.020 1 913 114 114 GLN HB2 H 2.182 0.020 2 914 114 114 GLN HB3 H 1.662 0.020 2 915 114 114 GLN HG2 H 2.044 0.020 1 916 114 114 GLN HG3 H 2.044 0.020 1 917 114 114 GLN C C 175.285 0.3 1 918 114 114 GLN CA C 54.202 0.3 1 919 114 114 GLN CB C 27.171 0.3 1 920 114 114 GLN CG C 34.053 0.3 1 921 114 114 GLN N N 114.141 0.3 1 922 115 115 LEU H H 6.658 0.020 1 923 115 115 LEU HA H 4.375 0.020 1 924 115 115 LEU HB2 H 3.389 0.020 2 925 115 115 LEU HB3 H 3.110 0.020 2 926 115 115 LEU C C 174.882 0.3 1 927 115 115 LEU CA C 55.428 0.3 1 928 115 115 LEU CB C 40.385 0.3 1 929 115 115 LEU N N 123.110 0.3 1 930 120 120 PHE HA H 6.087 0.020 1 931 120 120 PHE HB2 H 4.862 0.020 1 932 120 120 PHE C C 175.525 0.3 1 933 120 120 PHE CA C 56.968 0.3 1 934 120 120 PHE CB C 44.673 0.3 1 935 121 121 GLU H H 8.810 0.020 1 936 121 121 GLU HA H 5.127 0.020 1 937 121 121 GLU HB2 H 2.042 0.020 1 938 121 121 GLU HB3 H 2.042 0.020 1 939 121 121 GLU HG2 H 2.454 0.020 1 940 121 121 GLU HG3 H 2.454 0.020 1 941 121 121 GLU C C 175.303 0.3 1 942 121 121 GLU CA C 55.434 0.3 1 943 121 121 GLU CB C 33.273 0.3 1 944 121 121 GLU CG C 36.159 0.3 1 945 121 121 GLU N N 121.601 0.3 1 946 122 122 CYS H H 9.621 0.020 1 947 122 122 CYS HA H 5.539 0.020 1 948 122 122 CYS HB2 H 3.031 0.020 1 949 122 122 CYS HB3 H 3.031 0.020 1 950 122 122 CYS C C 174.048 0.3 1 951 122 122 CYS CA C 57.665 0.3 1 952 122 122 CYS CB C 29.725 0.3 1 953 122 122 CYS N N 126.750 0.3 1 954 123 123 GLN H H 9.210 0.020 1 955 123 123 GLN HA H 4.857 0.020 1 956 123 123 GLN HB2 H 2.205 0.020 2 957 123 123 GLN HB3 H 2.098 0.020 2 958 123 123 GLN HG2 H 2.337 0.020 1 959 123 123 GLN HG3 H 2.337 0.020 1 960 123 123 GLN C C 175.625 0.3 1 961 123 123 GLN CA C 54.228 0.3 1 962 123 123 GLN CB C 30.846 0.3 1 963 123 123 GLN CG C 33.026 0.3 1 964 123 123 GLN N N 125.485 0.3 1 965 124 124 HIS HA H 4.922 0.020 1 966 124 124 HIS HB2 H 3.254 0.020 1 967 124 124 HIS HB3 H 3.254 0.020 1 968 124 124 HIS C C 176.245 0.3 1 969 124 124 HIS CA C 57.394 0.3 1 970 124 124 HIS CB C 30.444 0.3 1 971 125 125 THR H H 8.451 0.020 1 972 125 125 THR HA H 4.466 0.020 1 973 125 125 THR HB H 4.360 0.020 1 974 125 125 THR HG2 H 1.201 0.020 1 975 125 125 THR C C 174.752 0.3 1 976 125 125 THR CA C 62.210 0.3 1 977 125 125 THR CB C 69.536 0.3 1 978 125 125 THR CG2 C 22.511 0.3 1 979 125 125 THR N N 115.999 0.3 1 980 126 126 SER H H 8.560 0.020 1 981 126 126 SER C C 177.909 0.3 1 982 126 126 SER CA C 58.521 0.3 1 983 126 126 SER CB C 64.836 0.3 1 984 126 126 SER N N 115.731 0.3 1 985 127 127 SER HA H 4.428 0.020 1 986 127 127 SER HB2 H 4.026 0.020 1 987 127 127 SER HB3 H 4.026 0.020 1 988 127 127 SER C C 173.956 0.3 1 989 127 127 SER CA C 60.723 0.3 1 990 127 127 SER CB C 62.975 0.3 1 991 128 128 LYS H H 8.005 0.020 1 992 128 128 LYS HA H 4.043 0.020 1 993 128 128 LYS HB2 H 1.972 0.020 2 994 128 128 LYS HB3 H 1.409 0.020 2 995 128 128 LYS C C 174.527 0.3 1 996 128 128 LYS CA C 54.999 0.3 1 997 128 128 LYS CB C 33.162 0.3 1 998 128 128 LYS CG C 24.436 0.3 1 999 128 128 LYS CD C 28.759 0.3 1 1000 128 128 LYS CE C 42.200 0.3 1 1001 128 128 LYS N N 117.132 0.3 1 1002 129 129 SER H H 7.413 0.020 1 1003 129 129 SER HA H 5.550 0.020 1 1004 129 129 SER HB2 H 3.876 0.020 2 1005 129 129 SER HB3 H 3.701 0.020 2 1006 129 129 SER C C 173.587 0.3 1 1007 129 129 SER CA C 57.489 0.3 1 1008 129 129 SER CB C 66.693 0.3 1 1009 129 129 SER N N 111.659 0.3 1 1010 130 130 MET H H 9.315 0.020 1 1011 130 130 MET HA H 5.375 0.020 1 1012 130 130 MET HB2 H 2.369 0.020 2 1013 130 130 MET HB3 H 1.895 0.020 2 1014 130 130 MET HG2 H 2.540 0.020 1 1015 130 130 MET HG3 H 2.540 0.020 1 1016 130 130 MET C C 174.030 0.3 1 1017 130 130 MET CA C 54.925 0.3 1 1018 130 130 MET CB C 38.091 0.3 1 1019 130 130 MET CG C 31.892 0.3 1 1020 130 130 MET CE C 17.211 0.3 1 1021 130 130 MET N N 119.316 0.3 1 1022 131 131 GLU H H 9.355 0.020 1 1023 131 131 GLU HA H 5.218 0.020 1 1024 131 131 GLU HB2 H 1.995 0.020 1 1025 131 131 GLU HB3 H 1.995 0.020 1 1026 131 131 GLU HG2 H 1.968 0.020 1 1027 131 131 GLU HG3 H 1.968 0.020 1 1028 131 131 GLU C C 174.537 0.3 1 1029 131 131 GLU CA C 55.011 0.3 1 1030 131 131 GLU CB C 32.712 0.3 1 1031 131 131 GLU CG C 37.156 0.3 1 1032 131 131 GLU N N 122.028 0.3 1 1033 132 132 LEU H H 9.550 0.020 1 1034 132 132 LEU HA H 5.384 0.020 1 1035 132 132 LEU HB2 H 2.012 0.020 2 1036 132 132 LEU HB3 H 1.238 0.020 2 1037 132 132 LEU HG H 0.646 0.020 1 1038 132 132 LEU HD1 H 1.326 0.020 1 1039 132 132 LEU C C 174.637 0.3 1 1040 132 132 LEU CA C 53.298 0.3 1 1041 132 132 LEU CB C 46.922 0.3 1 1042 132 132 LEU CG C 26.578 0.3 1 1043 132 132 LEU CD1 C 24.349 0.3 1 1044 132 132 LEU N N 126.538 0.3 1 1045 133 133 HIS H H 9.929 0.020 1 1046 133 133 HIS HA H 4.851 0.020 1 1047 133 133 HIS HB2 H 3.379 0.020 2 1048 133 133 HIS HB3 H 2.869 0.020 2 1049 133 133 HIS C C 174.074 0.3 1 1050 133 133 HIS CA C 55.847 0.3 1 1051 133 133 HIS CB C 31.797 0.3 1 1052 133 133 HIS N N 128.928 0.3 1 1053 134 134 TYR H H 8.541 0.020 1 1054 134 134 TYR HA H 4.979 0.020 1 1055 134 134 TYR HB2 H 2.643 0.020 2 1056 134 134 TYR HB3 H 2.569 0.020 2 1057 134 134 TYR C C 172.914 0.3 1 1058 134 134 TYR CA C 54.297 0.3 1 1059 134 134 TYR CB C 41.497 0.3 1 1060 134 134 TYR N N 126.574 0.3 1 1061 135 135 GLN H H 8.617 0.020 1 1062 135 135 GLN HA H 4.071 0.020 1 1063 135 135 GLN HB2 H 1.578 0.020 2 1064 135 135 GLN HB3 H 1.391 0.020 2 1065 135 135 GLN HG2 H 2.400 0.020 1 1066 135 135 GLN HG3 H 2.400 0.020 1 1067 135 135 GLN C C 172.739 0.3 1 1068 135 135 GLN CA C 54.079 0.3 1 1069 135 135 GLN CB C 31.252 0.3 1 1070 135 135 GLN CG C 33.286 0.3 1 1071 135 135 GLN N N 128.869 0.3 1 1072 136 136 SER H H 7.961 0.020 1 1073 136 136 SER HA H 4.048 0.020 1 1074 136 136 SER HB2 H 3.151 0.020 1 1075 136 136 SER HB3 H 3.151 0.020 1 1076 136 136 SER C C 174.744 0.3 1 1077 136 136 SER CA C 56.036 0.3 1 1078 136 136 SER CB C 64.329 0.3 1 1079 136 136 SER N N 116.245 0.3 1 1080 137 137 THR H H 8.365 0.020 1 1081 137 137 THR HA H 4.169 0.020 1 1082 137 137 THR HB H 4.252 0.020 1 1083 137 137 THR HG2 H 0.930 0.020 1 1084 137 137 THR C C 174.735 0.3 1 1085 137 137 THR CA C 62.785 0.3 1 1086 137 137 THR CB C 69.398 0.3 1 1087 137 137 THR CG2 C 21.339 0.3 1 1088 137 137 THR N N 116.917 0.3 1 1089 138 138 ARG H H 9.410 0.020 1 1090 138 138 ARG HA H 4.732 0.020 1 1091 138 138 ARG HB2 H 2.405 0.020 1 1092 138 138 ARG HB3 H 2.405 0.020 1 1093 138 138 ARG C C 175.980 0.3 1 1094 138 138 ARG CA C 55.843 0.3 1 1095 138 138 ARG CB C 32.380 0.3 1 1096 138 138 ARG N N 124.976 0.3 1 1097 139 139 ALA H H 8.711 0.020 1 1098 139 139 ALA HA H 4.602 0.020 1 1099 139 139 ALA HB H 1.356 0.020 1 1100 139 139 ALA C C 180.131 0.3 1 1101 139 139 ALA CA C 51.200 0.3 1 1102 139 139 ALA CB C 20.813 0.3 1 1103 139 139 ALA N N 125.195 0.3 1 1104 140 140 GLY H H 8.662 0.020 1 1105 140 140 GLY HA2 H 3.986 0.020 2 1106 140 140 GLY HA3 H 3.956 0.020 2 1107 140 140 GLY C C 175.661 0.3 1 1108 140 140 GLY CA C 47.335 0.3 1 1109 140 140 GLY N N 106.633 0.3 1 1110 141 141 LEU H H 8.045 0.020 1 1111 141 141 LEU HA H 4.574 0.020 1 1112 141 141 LEU HB2 H 1.993 0.020 1 1113 141 141 LEU HB3 H 1.993 0.020 1 1114 141 141 LEU HG H 1.826 0.020 1 1115 141 141 LEU HD1 H 1.226 0.020 1 1116 141 141 LEU HD2 H 1.208 0.020 1 1117 141 141 LEU C C 177.603 0.3 1 1118 141 141 LEU CA C 53.830 0.3 1 1119 141 141 LEU CB C 40.554 0.3 1 1120 141 141 LEU CG C 27.963 0.3 1 1121 141 141 LEU CD1 C 26.368 0.3 1 1122 141 141 LEU CD2 C 22.108 0.3 1 1123 141 141 LEU N N 114.788 0.3 1 1124 142 142 ALA H H 8.589 0.020 1 1125 142 142 ALA HA H 3.527 0.020 1 1126 142 142 ALA HB H 1.424 0.020 1 1127 142 142 ALA C C 175.941 0.3 1 1128 142 142 ALA CA C 57.040 0.3 1 1129 142 142 ALA CB C 15.791 0.3 1 1130 142 142 ALA N N 124.254 0.3 1 1131 144 144 MET HA H 3.748 0.020 1 1132 144 144 MET C C 176.667 0.3 1 1133 144 144 MET CA C 57.252 0.3 1 1134 144 144 MET CB C 31.185 0.3 1 1135 145 145 VAL H H 5.987 0.020 1 1136 145 145 VAL HA H 3.752 0.020 1 1137 145 145 VAL HB H 1.374 0.020 1 1138 145 145 VAL HG1 H 0.968 0.020 1 1139 145 145 VAL HG2 H 1.182 0.020 1 1140 145 145 VAL CA C 64.556 0.3 1 1141 145 145 VAL CB C 28.439 0.3 1 1142 145 145 VAL CG2 C 17.863 0.3 1 1143 145 145 VAL N N 117.242 0.3 1 1144 146 146 LEU H H 6.244 0.020 1 1145 146 146 LEU HA H 2.705 0.020 1 1146 146 146 LEU HB2 H 1.088 0.020 2 1147 146 146 LEU HB3 H 1.173 0.020 2 1148 146 146 LEU HG H 0.970 0.020 1 1149 146 146 LEU HD1 H 0.549 0.020 1 1150 146 146 LEU HD2 H 0.377 0.020 1 1151 146 146 LEU CA C 58.123 0.3 1 1152 146 146 LEU CB C 41.057 0.3 1 1153 146 146 LEU CG C 26.327 0.3 1 1154 146 146 LEU CD1 C 24.405 0.3 1 1155 146 146 LEU CD2 C 21.443 0.3 1 1156 146 146 LEU N N 117.875 0.3 1 1157 147 147 GLY H H 6.277 0.020 1 1158 147 147 GLY HA2 H 3.439 0.020 2 1159 147 147 GLY HA3 H 2.648 0.020 2 1160 147 147 GLY CA C 47.042 0.3 1 1161 147 147 GLY N N 102.243 0.3 1 1162 148 148 LEU H H 6.326 0.020 1 1163 148 148 LEU HA H 4.386 0.020 1 1164 148 148 LEU CA C 55.421 0.3 1 1165 148 148 LEU CB C 42.520 0.3 1 1166 148 148 LEU N N 122.798 0.3 1 1167 149 149 LEU H H 6.647 0.020 1 1168 149 149 LEU HA H 3.166 0.020 1 1169 149 149 LEU HB2 H 0.553 0.020 1 1170 149 149 LEU HB3 H 0.553 0.020 1 1171 149 149 LEU HG H -0.003 0.020 1 1172 149 149 LEU HD1 H 0.235 0.020 1 1173 149 149 LEU C C 178.757 0.3 1 1174 149 149 LEU CA C 57.157 0.3 1 1175 149 149 LEU CB C 40.253 0.3 1 1176 149 149 LEU CG C 25.047 0.3 1 1177 149 149 LEU CD1 C 21.712 0.3 1 1178 149 149 LEU N N 116.861 0.3 1 1179 150 150 HIS H H 6.831 0.020 1 1180 150 150 HIS HA H 3.818 0.020 1 1181 150 150 HIS HB2 H 2.729 0.020 2 1182 150 150 HIS HB3 H 2.520 0.020 2 1183 150 150 HIS C C 179.459 0.3 1 1184 150 150 HIS CA C 58.511 0.3 1 1185 150 150 HIS CB C 28.852 0.3 1 1186 150 150 HIS N N 117.256 0.3 1 1187 151 151 GLY H H 8.063 0.020 1 1188 151 151 GLY HA2 H 3.115 0.020 2 1189 151 151 GLY HA3 H 2.601 0.020 2 1190 151 151 GLY C C 176.063 0.3 1 1191 151 151 GLY CA C 46.663 0.3 1 1192 151 151 GLY N N 107.398 0.3 1 1193 152 152 LEU H H 8.351 0.020 1 1194 152 152 LEU HA H 3.598 0.020 1 1195 152 152 LEU HB2 H 1.623 0.020 2 1196 152 152 LEU HB3 H 1.158 0.020 2 1197 152 152 LEU HG H 1.749 0.020 1 1198 152 152 LEU HD1 H 1.628 0.020 1 1199 152 152 LEU HD2 H 1.269 0.020 1 1200 152 152 LEU C C 178.709 0.3 1 1201 152 152 LEU CA C 57.101 0.3 1 1202 152 152 LEU CB C 41.517 0.3 1 1203 152 152 LEU CG C 32.519 0.3 1 1204 152 152 LEU CD1 C 29.094 0.3 1 1205 152 152 LEU CD2 C 24.053 0.3 1 1206 152 152 LEU N N 124.848 0.3 1 1207 153 153 GLY H H 8.029 0.020 1 1208 153 153 GLY HA2 H 3.523 0.020 1 1209 153 153 GLY HA3 H 3.523 0.020 1 1210 153 153 GLY C C 175.603 0.3 1 1211 153 153 GLY CA C 48.258 0.3 1 1212 153 153 GLY N N 107.479 0.3 1 1213 154 154 LYS H H 7.029 0.020 1 1214 154 154 LYS HA H 3.842 0.020 1 1215 154 154 LYS HB2 H 1.529 0.020 2 1216 154 154 LYS HB3 H 1.463 0.020 2 1217 154 154 LYS HG2 H 1.051 0.020 1 1218 154 154 LYS HG3 H 1.051 0.020 1 1219 154 154 LYS HD2 H 1.282 0.020 2 1220 154 154 LYS HD3 H 1.209 0.020 2 1221 154 154 LYS HE2 H 2.583 0.020 2 1222 154 154 LYS HE3 H 2.496 0.020 2 1223 154 154 LYS C C 179.971 0.3 1 1224 154 154 LYS CA C 59.299 0.3 1 1225 154 154 LYS CB C 31.687 0.3 1 1226 154 154 LYS CG C 25.209 0.3 1 1227 154 154 LYS CD C 28.815 0.3 1 1228 154 154 LYS CE C 41.711 0.3 1 1229 154 154 LYS N N 119.659 0.3 1 1230 155 155 ARG H H 7.541 0.020 1 1231 155 155 ARG HA H 3.583 0.020 1 1232 155 155 ARG HB2 H 1.283 0.020 2 1233 155 155 ARG HB3 H 1.137 0.020 2 1234 155 155 ARG HG2 H 0.162 0.020 1 1235 155 155 ARG HD2 H 2.615 0.020 1 1236 155 155 ARG HD3 H 2.615 0.020 1 1237 155 155 ARG C C 177.138 0.3 1 1238 155 155 ARG CA C 59.078 0.3 1 1239 155 155 ARG CB C 28.785 0.3 1 1240 155 155 ARG CG C 26.891 0.3 1 1241 155 155 ARG CD C 42.818 0.3 1 1242 155 155 ARG N N 121.494 0.3 1 1243 156 156 PHE H H 7.565 0.020 1 1244 156 156 PHE HA H 4.624 0.020 1 1245 156 156 PHE HB2 H 3.816 0.020 2 1246 156 156 PHE HB3 H 3.726 0.020 2 1247 156 156 PHE C C 174.495 0.3 1 1248 156 156 PHE CA C 58.502 0.3 1 1249 156 156 PHE CB C 38.722 0.3 1 1250 156 156 PHE N N 113.436 0.3 1 1251 157 157 GLN H H 7.855 0.020 1 1252 157 157 GLN HA H 3.810 0.020 1 1253 157 157 GLN HB2 H 2.149 0.020 1 1254 157 157 GLN HB3 H 2.149 0.020 1 1255 157 157 GLN HG2 H 2.217 0.020 1 1256 157 157 GLN HG3 H 2.217 0.020 1 1257 157 157 GLN C C 174.597 0.3 1 1258 157 157 GLN CA C 56.815 0.3 1 1259 157 157 GLN CB C 26.538 0.3 1 1260 157 157 GLN CG C 34.267 0.3 1 1261 157 157 GLN N N 119.984 0.3 1 1262 158 158 THR H H 8.653 0.020 1 1263 158 158 THR HA H 4.622 0.020 1 1264 158 158 THR HB H 3.716 0.020 1 1265 158 158 THR HG2 H 1.174 0.020 1 1266 158 158 THR C C 173.032 0.3 1 1267 158 158 THR CA C 60.910 0.3 1 1268 158 158 THR CB C 72.098 0.3 1 1269 158 158 THR CG2 C 20.961 0.3 1 1270 158 158 THR N N 115.034 0.3 1 1271 159 159 LYS H H 8.555 0.020 1 1272 159 159 LYS HA H 4.097 0.020 1 1273 159 159 LYS HB2 H 1.683 0.020 1 1274 159 159 LYS HB3 H 1.683 0.020 1 1275 159 159 LYS HG2 H 1.359 0.020 2 1276 159 159 LYS HG3 H 1.201 0.020 2 1277 159 159 LYS HD2 H 1.533 0.020 1 1278 159 159 LYS HD3 H 1.533 0.020 1 1279 159 159 LYS HE2 H 2.822 0.020 1 1280 159 159 LYS HE3 H 2.822 0.020 1 1281 159 159 LYS C C 175.964 0.3 1 1282 159 159 LYS CA C 56.896 0.3 1 1283 159 159 LYS CB C 32.391 0.3 1 1284 159 159 LYS CG C 24.640 0.3 1 1285 159 159 LYS CD C 29.023 0.3 1 1286 159 159 LYS CE C 41.890 0.3 1 1287 159 159 LYS N N 128.992 0.3 1 1288 160 160 VAL H H 8.022 0.020 1 1289 160 160 VAL HA H 4.967 0.020 1 1290 160 160 VAL HB H 1.590 0.020 1 1291 160 160 VAL HG1 H 0.549 0.020 1 1292 160 160 VAL HG2 H 0.566 0.020 1 1293 160 160 VAL C C 174.748 0.3 1 1294 160 160 VAL CA C 59.352 0.3 1 1295 160 160 VAL CB C 35.342 0.3 1 1296 160 160 VAL CG1 C 21.948 0.3 1 1297 160 160 VAL CG2 C 19.712 0.3 1 1298 160 160 VAL N N 119.144 0.3 1 1299 161 161 GLU H H 8.768 0.020 1 1300 161 161 GLU HA H 4.488 0.020 1 1301 161 161 GLU HB2 H 1.863 0.020 2 1302 161 161 GLU HB3 H 1.762 0.020 2 1303 161 161 GLU HG2 H 2.055 0.020 2 1304 161 161 GLU HG3 H 2.001 0.020 2 1305 161 161 GLU C C 175.454 0.3 1 1306 161 161 GLU CA C 55.165 0.3 1 1307 161 161 GLU CB C 31.852 0.3 1 1308 161 161 GLU CG C 35.883 0.3 1 1309 161 161 GLU N N 125.268 0.3 1 1310 162 162 VAL H H 8.823 0.020 1 1311 162 162 VAL HA H 4.906 0.020 1 1312 162 162 VAL HB H 1.626 0.020 1 1313 162 162 VAL HG1 H 0.569 0.020 1 1314 162 162 VAL HG2 H 0.454 0.020 1 1315 162 162 VAL C C 174.602 0.3 1 1316 162 162 VAL CA C 60.374 0.3 1 1317 162 162 VAL CB C 33.930 0.3 1 1318 162 162 VAL CG1 C 21.838 0.3 1 1319 162 162 VAL CG2 C 21.003 0.3 1 1320 162 162 VAL N N 126.447 0.3 1 1321 163 163 THR H H 8.726 0.020 1 1322 163 163 THR HA H 4.348 0.020 1 1323 163 163 THR HB H 3.763 0.020 1 1324 163 163 THR HG2 H 0.995 0.020 1 1325 163 163 THR C C 172.779 0.3 1 1326 163 163 THR CA C 60.623 0.3 1 1327 163 163 THR CB C 71.651 0.3 1 1328 163 163 THR CG2 C 21.137 0.3 1 1329 163 163 THR N N 122.299 0.3 1 1330 164 164 GLN H H 9.235 0.020 1 1331 164 164 GLN HA H 4.068 0.020 1 1332 164 164 GLN HB2 H 1.539 0.020 1 1333 164 164 GLN HB3 H 1.539 0.020 1 1334 164 164 GLN HG2 H 0.887 0.020 2 1335 164 164 GLN HG3 H 0.427 0.020 2 1336 164 164 GLN C C 174.436 0.3 1 1337 164 164 GLN CA C 56.215 0.3 1 1338 164 164 GLN CB C 27.024 0.3 1 1339 164 164 GLN CG C 31.757 0.3 1 1340 164 164 GLN N N 129.651 0.3 1 1341 165 165 THR H H 8.224 0.020 1 1342 165 165 THR HA H 4.179 0.020 1 1343 165 165 THR HB H 4.082 0.020 1 1344 165 165 THR HG2 H 0.896 0.020 1 1345 165 165 THR C C 174.466 0.3 1 1346 165 165 THR CA C 61.525 0.3 1 1347 165 165 THR CB C 68.663 0.3 1 1348 165 165 THR CG2 C 21.900 0.3 1 1349 165 165 THR N N 117.030 0.3 1 1350 166 166 ALA H H 7.081 0.020 1 1351 166 166 ALA HA H 4.686 0.020 1 1352 166 166 ALA HB H 1.043 0.020 1 1353 166 166 ALA C C 176.191 0.3 1 1354 166 166 ALA CA C 51.901 0.3 1 1355 166 166 ALA CB C 22.091 0.3 1 1356 166 166 ALA N N 123.614 0.3 1 1357 167 167 PHE H H 8.782 0.020 1 1358 167 167 PHE HA H 4.719 0.020 1 1359 167 167 PHE HB2 H 2.962 0.020 2 1360 167 167 PHE HB3 H 2.804 0.020 2 1361 167 167 PHE C C 175.920 0.3 1 1362 167 167 PHE CA C 55.566 0.3 1 1363 167 167 PHE CB C 40.588 0.3 1 1364 167 167 PHE N N 121.877 0.3 1 1365 168 168 ARG H H 8.913 0.020 1 1366 168 168 ARG HA H 4.084 0.020 1 1367 168 168 ARG HB2 H 1.751 0.020 2 1368 168 168 ARG HB3 H 1.452 0.020 2 1369 168 168 ARG HG2 H 1.539 0.020 1 1370 168 168 ARG HG3 H 1.539 0.020 1 1371 168 168 ARG HD2 H 3.103 0.020 1 1372 168 168 ARG HD3 H 3.103 0.020 1 1373 168 168 ARG C C 179.954 0.3 1 1374 168 168 ARG CA C 58.097 0.3 1 1375 168 168 ARG CB C 30.677 0.3 1 1376 168 168 ARG CG C 26.765 0.3 1 1377 168 168 ARG CD C 43.575 0.3 1 1378 168 168 ARG N N 128.915 0.3 1 1379 169 169 GLU H H 9.705 0.020 1 1380 169 169 GLU HA H 4.071 0.020 1 1381 169 169 GLU HB2 H 1.945 0.020 2 1382 169 169 GLU HB3 H 2.020 0.020 2 1383 169 169 GLU HG2 H 2.282 0.020 2 1384 169 169 GLU HG3 H 2.259 0.020 2 1385 169 169 GLU C C 177.638 0.3 1 1386 169 169 GLU CA C 59.193 0.3 1 1387 169 169 GLU CB C 29.620 0.3 1 1388 169 169 GLU CG C 36.614 0.3 1 1389 169 169 GLU N N 118.681 0.3 1 1390 170 170 THR H H 7.316 0.020 1 1391 170 170 THR HA H 4.433 0.020 1 1392 170 170 THR HB H 4.098 0.020 1 1393 170 170 THR HG2 H 0.967 0.020 1 1394 170 170 THR C C 175.104 0.3 1 1395 170 170 THR CA C 61.263 0.3 1 1396 170 170 THR CB C 68.551 0.3 1 1397 170 170 THR CG2 C 21.290 0.3 1 1398 170 170 THR N N 107.501 0.3 1 1399 171 171 GLY H H 7.880 0.020 1 1400 171 171 GLY HA2 H 4.352 0.020 2 1401 171 171 GLY HA3 H 3.590 0.020 2 1402 171 171 GLY C C 175.055 0.3 1 1403 171 171 GLY CA C 45.014 0.3 1 1404 171 171 GLY N N 108.311 0.3 1 1405 172 172 GLU H H 7.150 0.020 1 1406 172 172 GLU HA H 4.167 0.020 1 1407 172 172 GLU HB2 H 1.958 0.020 2 1408 172 172 GLU HB3 H 1.372 0.020 2 1409 172 172 GLU HG2 H 2.189 0.020 2 1410 172 172 GLU HG3 H 2.058 0.020 2 1411 172 172 GLU C C 175.943 0.3 1 1412 172 172 GLU CA C 56.375 0.3 1 1413 172 172 GLU CB C 29.134 0.3 1 1414 172 172 GLU CG C 37.550 0.3 1 1415 172 172 GLU N N 119.261 0.3 1 1416 173 173 ASP H H 8.509 0.020 1 1417 173 173 ASP HA H 4.026 0.020 1 1418 173 173 ASP HB2 H 2.617 0.020 2 1419 173 173 ASP HB3 H 2.462 0.020 2 1420 173 173 ASP C C 175.945 0.3 1 1421 173 173 ASP CA C 57.735 0.3 1 1422 173 173 ASP CB C 42.912 0.3 1 1423 173 173 ASP N N 120.121 0.3 1 1424 174 174 HIS H H 7.366 0.020 1 1425 174 174 HIS HA H 4.353 0.020 1 1426 174 174 HIS HB2 H 3.314 0.020 2 1427 174 174 HIS HB3 H 3.131 0.020 2 1428 174 174 HIS C C 171.660 0.3 1 1429 174 174 HIS CA C 54.911 0.3 1 1430 174 174 HIS CB C 29.065 0.3 1 1431 174 174 HIS N N 106.545 0.3 1 1432 175 175 ASP H H 8.107 0.020 1 1433 175 175 ASP HA H 4.324 0.020 1 1434 175 175 ASP HB2 H 2.569 0.020 2 1435 175 175 ASP HB3 H 2.087 0.020 2 1436 175 175 ASP C C 174.911 0.3 1 1437 175 175 ASP CA C 54.709 0.3 1 1438 175 175 ASP CB C 43.625 0.3 1 1439 175 175 ASP N N 119.177 0.3 1 1440 176 176 ILE H H 6.995 0.020 1 1441 176 176 ILE HA H 4.684 0.020 1 1442 176 176 ILE HB H 1.033 0.020 1 1443 176 176 ILE HG12 H 0.141 0.020 1 1444 176 176 ILE HG13 H 0.141 0.020 1 1445 176 176 ILE HG2 H 0.168 0.020 1 1446 176 176 ILE HD1 H 0.494 0.020 1 1447 176 176 ILE C C 173.892 0.3 1 1448 176 176 ILE CA C 60.320 0.3 1 1449 176 176 ILE CB C 40.021 0.3 1 1450 176 176 ILE CG1 C 27.526 0.3 1 1451 176 176 ILE CG2 C 16.582 0.3 1 1452 176 176 ILE CD1 C 13.415 0.3 1 1453 176 176 ILE N N 119.510 0.3 1 1454 177 177 PHE H H 9.011 0.020 1 1455 177 177 PHE HA H 4.793 0.020 1 1456 177 177 PHE HB2 H 2.370 0.020 1 1457 177 177 PHE HB3 H 2.370 0.020 1 1458 177 177 PHE C C 174.090 0.3 1 1459 177 177 PHE CA C 55.764 0.3 1 1460 177 177 PHE CB C 41.649 0.3 1 1461 177 177 PHE N N 123.703 0.3 1 1462 178 178 SER H H 9.309 0.020 1 1463 178 178 SER HA H 4.959 0.020 1 1464 178 178 SER HB2 H 3.736 0.020 1 1465 178 178 SER HB3 H 3.736 0.020 1 1466 178 178 SER C C 174.040 0.3 1 1467 178 178 SER CA C 57.430 0.3 1 1468 178 178 SER CB C 63.623 0.3 1 1469 178 178 SER N N 119.473 0.3 1 1470 179 179 ILE H H 9.094 0.020 1 1471 179 179 ILE HA H 4.785 0.020 1 1472 179 179 ILE HB H 1.732 0.020 1 1473 179 179 ILE HG12 H 0.774 0.020 1 1474 179 179 ILE HG13 H 0.774 0.020 1 1475 179 179 ILE HG2 H 0.685 0.020 1 1476 179 179 ILE HD1 H 0.782 0.020 1 1477 179 179 ILE C C 174.742 0.3 1 1478 179 179 ILE CA C 60.588 0.3 1 1479 179 179 ILE CB C 41.355 0.3 1 1480 179 179 ILE CG1 C 28.727 0.3 1 1481 179 179 ILE CG2 C 18.453 0.3 1 1482 179 179 ILE CD1 C 16.656 0.3 1 1483 179 179 ILE N N 127.218 0.3 1 1484 180 180 LYS H H 8.783 0.020 1 1485 180 180 LYS HA H 5.035 0.020 1 1486 180 180 LYS HB2 H 1.799 0.020 2 1487 180 180 LYS HB3 H 1.615 0.020 2 1488 180 180 LYS HG2 H 1.376 0.020 1 1489 180 180 LYS HG3 H 1.376 0.020 1 1490 180 180 LYS HD2 H 1.597 0.020 1 1491 180 180 LYS HD3 H 1.597 0.020 1 1492 180 180 LYS HE2 H 2.844 0.020 1 1493 180 180 LYS HE3 H 2.844 0.020 1 1494 180 180 LYS C C 175.514 0.3 1 1495 180 180 LYS CA C 54.933 0.3 1 1496 180 180 LYS CB C 34.628 0.3 1 1497 180 180 LYS CG C 24.738 0.3 1 1498 180 180 LYS CD C 29.137 0.3 1 1499 180 180 LYS CE C 41.787 0.3 1 1500 180 180 LYS N N 128.448 0.3 1 1501 181 181 TYR H H 8.260 0.020 1 1502 181 181 TYR HA H 5.522 0.020 1 1503 181 181 TYR HB2 H 2.867 0.020 2 1504 181 181 TYR HB3 H 2.569 0.020 2 1505 181 181 TYR C C 173.834 0.3 1 1506 181 181 TYR CA C 55.058 0.3 1 1507 181 181 TYR CB C 40.537 0.3 1 1508 181 181 TYR N N 121.939 0.3 1 1509 182 182 GLU H H 7.979 0.020 1 1510 182 182 GLU HA H 4.401 0.020 1 1511 182 182 GLU HB2 H 2.057 0.020 2 1512 182 182 GLU HB3 H 1.861 0.020 2 1513 182 182 GLU HG2 H 2.173 0.020 1 1514 182 182 GLU HG3 H 2.173 0.020 1 1515 182 182 GLU C C 174.677 0.3 1 1516 182 182 GLU CA C 55.977 0.3 1 1517 182 182 GLU CB C 32.257 0.3 1 1518 182 182 GLU CG C 36.004 0.3 1 1519 182 182 GLU N N 118.871 0.3 1 1520 183 183 ASP H H 8.228 0.020 1 1521 183 183 ASP HA H 4.488 0.020 1 1522 183 183 ASP HB2 H 2.681 0.020 1 1523 183 183 ASP HB3 H 2.681 0.020 1 1524 183 183 ASP C C 180.962 0.3 1 1525 183 183 ASP CA C 55.701 0.3 1 1526 183 183 ASP CB C 42.224 0.3 1 1527 183 183 ASP N N 128.064 0.3 1 stop_ save_