data_16276 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the SO2144 H-NOX domain from Shewanella oneidensis in the Fe(II)CO ligation state ; _BMRB_accession_number 16276 _BMRB_flat_file_name bmr16276.str _Entry_type original _Submission_date 2009-05-05 _Accession_date 2009-05-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Erbil William K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 996 "13C chemical shifts" 709 "15N chemical shifts" 176 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-06 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 16278 'NMR structure of the H103G mutant SO2144 H-NOX domain from Shewanella oneidensis in the Fe(II)CO ligation state' stop_ _Original_release_date 2010-05-06 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'A structural basis for H-NOX signaling in Shewanella oneidensis by trapping a histidine kinase inhibitory conformation.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19918063 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Erbil 'W. Kaya' . . 2 Price Mark S. . 3 Wemmer David E. . 4 Marletta Michael A. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 106 _Journal_issue 47 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 19753 _Page_last 19760 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SO2144 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SO2144 $SO2144 CMO $CMO 'PROTOPORPHYRIN IX CONTAINING FE' $HEM 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_SO2144 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SO2144 _Molecular_mass 20534.734 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 181 _Mol_residue_sequence ; MKGIIFNVLEDMVVAQCGMS VWNELLEKHAPKDRVYVSAK SYAESELFSIVQDVAQRLNM PIQDVVKAFGQFLFNGLASR HTDVVDKFDDFTSLVMGIHD VIHLEVNKLYHEPSLPHING QLLPNNQIALRYSSPRRLCF CAEGLLFGAAQHFQQKIQIS HDTCMHTGADHCMLIIELQN D ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 GLY 4 ILE 5 ILE 6 PHE 7 ASN 8 VAL 9 LEU 10 GLU 11 ASP 12 MET 13 VAL 14 VAL 15 ALA 16 GLN 17 CYS 18 GLY 19 MET 20 SER 21 VAL 22 TRP 23 ASN 24 GLU 25 LEU 26 LEU 27 GLU 28 LYS 29 HIS 30 ALA 31 PRO 32 LYS 33 ASP 34 ARG 35 VAL 36 TYR 37 VAL 38 SER 39 ALA 40 LYS 41 SER 42 TYR 43 ALA 44 GLU 45 SER 46 GLU 47 LEU 48 PHE 49 SER 50 ILE 51 VAL 52 GLN 53 ASP 54 VAL 55 ALA 56 GLN 57 ARG 58 LEU 59 ASN 60 MET 61 PRO 62 ILE 63 GLN 64 ASP 65 VAL 66 VAL 67 LYS 68 ALA 69 PHE 70 GLY 71 GLN 72 PHE 73 LEU 74 PHE 75 ASN 76 GLY 77 LEU 78 ALA 79 SER 80 ARG 81 HIS 82 THR 83 ASP 84 VAL 85 VAL 86 ASP 87 LYS 88 PHE 89 ASP 90 ASP 91 PHE 92 THR 93 SER 94 LEU 95 VAL 96 MET 97 GLY 98 ILE 99 HIS 100 ASP 101 VAL 102 ILE 103 HIS 104 LEU 105 GLU 106 VAL 107 ASN 108 LYS 109 LEU 110 TYR 111 HIS 112 GLU 113 PRO 114 SER 115 LEU 116 PRO 117 HIS 118 ILE 119 ASN 120 GLY 121 GLN 122 LEU 123 LEU 124 PRO 125 ASN 126 ASN 127 GLN 128 ILE 129 ALA 130 LEU 131 ARG 132 TYR 133 SER 134 SER 135 PRO 136 ARG 137 ARG 138 LEU 139 CYS 140 PHE 141 CYS 142 ALA 143 GLU 144 GLY 145 LEU 146 LEU 147 PHE 148 GLY 149 ALA 150 ALA 151 GLN 152 HIS 153 PHE 154 GLN 155 GLN 156 LYS 157 ILE 158 GLN 159 ILE 160 SER 161 HIS 162 ASP 163 THR 164 CYS 165 MET 166 HIS 167 THR 168 GLY 169 ALA 170 ASP 171 HIS 172 CYS 173 MET 174 LEU 175 ILE 176 ILE 177 GLU 178 LEU 179 GLN 180 ASN 181 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 16278 SO2144 100.00 181 99.45 99.45 6.44e-130 PDB 2KII "Nmr Structure Of The So2144 H-Nox Domain From Shewanella Oneidensis In The Fe(Ii)co Ligation State" 100.00 181 100.00 100.00 2.95e-131 PDB 2KIL "Nmr Structure Of The H103g Mutant So2144 H-Nox Domain From Shewanella Oneidensis In The Fe(Ii)co Ligation State" 100.00 181 99.45 99.45 6.44e-130 PDB 4U99 "Crystal Structure Of An H-nox Protein From S. Oneidensis In The Fe(ii) Ligation State, Q154a/q155a/k156a Mutant" 100.00 187 98.34 98.34 1.03e-128 PDB 4U9B "Crystal Structure Of An H-nox Protein From S. Oneidensis In The Fe(ii)no Ligation State" 100.00 187 100.00 100.00 3.60e-131 PDB 4U9G "Crystal Structure Of An H-nox Protein From S. Oneidensis In The Fe(ii)co Ligation State, Q154a/q155a/k156a Mutant" 100.00 187 98.34 98.34 1.03e-128 PDB 4U9J "Crystal Structure Of An H-nox Protein From S. Oneidensis In The Mn(ii) Ligation State, Q154a/q155a/k156a Mutant" 100.00 187 98.34 98.34 1.03e-128 PDB 4U9K "Crystal Structure Of An H-nox Protein From S. Oneidensis In The Mn(ii)no Ligation State, Q154a/q155a/k156a Mutant" 100.00 187 98.34 98.34 1.03e-128 GB AAN55189 "NO-binding heme-dependent sensor protein [Shewanella oneidensis MR-1]" 100.00 181 100.00 100.00 2.95e-131 REF NP_717745 "NO-binding heme-dependent sensor protein [Shewanella oneidensis MR-1]" 100.00 181 100.00 100.00 2.95e-131 REF WP_011072197 "hypothetical protein [Shewanella oneidensis]" 100.00 181 100.00 100.00 2.95e-131 stop_ save_ ############# # Ligands # ############# save_CMO _Saveframe_category ligand _Mol_type non-polymer _Name_common "CMO (CARBON MONOXIDE)" _BMRB_code . _PDB_code CMO _Molecular_mass 28.010 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Nov 18 18:40:20 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . -1 . ? O O O . 1 . ? 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 TRIP C O ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_HEM _Saveframe_category ligand _Mol_type non-polymer _Name_common "HEM (PROTOPORPHYRIN IX CONTAINING FE)" _BMRB_code . _PDB_code HEM _Molecular_mass 616.487 _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 Tue Nov 18 19:24:00 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1A C1A C . 0 . ? C1B C1B C . 0 . ? C1C C1C C . 0 . ? C1D C1D C . 0 . ? C2A C2A C . 0 . ? C2B C2B C . 0 . ? C2C C2C C . 0 . ? C2D C2D C . 0 . ? C3A C3A C . 0 . ? C3B C3B C . 0 . ? C3C C3C C . 0 . ? C3D C3D C . 0 . ? C4A C4A C . 0 . ? C4B C4B C . 0 . ? C4C C4C C . 0 . ? C4D C4D C . 0 . ? CAA CAA C . 0 . ? CAB CAB C . 0 . ? CAC CAC C . 0 . ? CAD CAD C . 0 . ? CBA CBA C . 0 . ? CBB CBB C . 0 . ? CBC CBC C . 0 . ? CBD CBD C . 0 . ? CGA CGA C . 0 . ? CGD CGD C . 0 . ? CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? CMA CMA C . 0 . ? CMB CMB C . 0 . ? CMC CMC C . 0 . ? CMD CMD C . 0 . ? FE FE FE . 0 . ? H2A H2A H . 0 . ? H2D H2D H . 0 . ? HAA1 HAA1 H . 0 . ? HAA2 HAA2 H . 0 . ? HAB HAB H . 0 . ? HAC HAC H . 0 . ? HAD1 HAD1 H . 0 . ? HAD2 HAD2 H . 0 . ? HBA1 HBA1 H . 0 . ? HBA2 HBA2 H . 0 . ? HBB1 HBB1 H . 0 . ? HBB2 HBB2 H . 0 . ? HBC1 HBC1 H . 0 . ? HBC2 HBC2 H . 0 . ? HBD1 HBD1 H . 0 . ? HBD2 HBD2 H . 0 . ? HHA HHA H . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA1 HMA1 H . 0 . ? HMA2 HMA2 H . 0 . ? HMA3 HMA3 H . 0 . ? HMB1 HMB1 H . 0 . ? HMB2 HMB2 H . 0 . ? HMB3 HMB3 H . 0 . ? HMC1 HMC1 H . 0 . ? HMC2 HMC2 H . 0 . ? HMC3 HMC3 H . 0 . ? HMD1 HMD1 H . 0 . ? HMD2 HMD2 H . 0 . ? HMD3 HMD3 H . 0 . ? NA NA N . 0 . ? NB NB N . 0 . ? NC NC N . 0 . ? ND ND N . 0 . ? O1A O1A O . 0 . ? O1D O1D O . 0 . ? O2A O2A O . 0 . ? O2D O2D O . 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 FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? DOUB CHA C1A ? ? SING CHA C4D ? ? SING CHA HHA ? ? DOUB CHB C4A ? ? SING CHB C1B ? ? SING CHB HHB ? ? DOUB CHC C4B ? ? SING CHC C1C ? ? SING CHC HHC ? ? SING CHD C4C ? ? DOUB CHD C1D ? ? SING CHD HHD ? ? SING NA C1A ? ? SING NA C4A ? ? SING C1A C2A ? ? DOUB C2A C3A ? ? SING C2A CAA ? ? SING C3A C4A ? ? SING C3A CMA ? ? SING CMA HMA1 ? ? SING CMA HMA2 ? ? SING CMA HMA3 ? ? SING CAA CBA ? ? SING CAA HAA1 ? ? SING CAA HAA2 ? ? SING CBA CGA ? ? SING CBA HBA1 ? ? SING CBA HBA2 ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING O2A H2A ? ? DOUB NB C1B ? ? SING NB C4B ? ? SING C1B C2B ? ? DOUB C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? SING C3B CAB ? ? SING CMB HMB1 ? ? SING CMB HMB2 ? ? SING CMB HMB3 ? ? DOUB CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB1 ? ? SING CBB HBB2 ? ? SING NC C1C ? ? SING NC C4C ? ? DOUB C1C C2C ? ? SING C2C C3C ? ? SING C2C CMC ? ? DOUB C3C C4C ? ? SING C3C CAC ? ? SING CMC HMC1 ? ? SING CMC HMC2 ? ? SING CMC HMC3 ? ? DOUB CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC1 ? ? SING CBC HBC2 ? ? SING ND C1D ? ? DOUB ND C4D ? ? SING C1D C2D ? ? DOUB C2D C3D ? ? SING C2D CMD ? ? SING C3D C4D ? ? SING C3D CAD ? ? SING CMD HMD1 ? ? SING CMD HMD2 ? ? SING CMD HMD3 ? ? SING CAD CBD ? ? SING CAD HAD1 ? ? SING CAD HAD2 ? ? SING CBD CGD ? ? SING CBD HBD1 ? ? SING CBD HBD2 ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2D H2D ? ? 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 _Gene_mnemonic $SO2144 'Shewanella oneidensis MR-1' 211586 Bacteria . Shewanella oneidensis SO2144 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 $SO2144 'recombinant technology' . . . BL21(DE3)PLysS pET20b $CMO 'obtained from a vendor' . . . . . $HEM 'recombinant technology' . . . BL21(DE3)PLysS pET20b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50mM K3PO4, 5 mM DTT, 5% glycerol, pH 7.4, 90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $SO2144 . mM 0.4 0.8 '[U-99% 13C; U-99% 15N]' K3PO4 50 mM . . 'natural abundance' DTT 5 mM . . 'natural abundance' glycerol 5 % . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '50mM K3PO4, 5 mM DTT, 5% glycerol, pH 7.4, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $SO2144 . mM 0.4 0.8 '[U-99% 13C; U-99% 15N]' K3PO4 50 mM . . 'natural abundance' DTT 5 mM . . 'natural abundance' glycerol 5 % . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '50mM K3PO4, 5 mM DTT, 5% glycerol, pH 7.4, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $SO2144 . mM 0.4 0.8 '[U-99% 15N]' K3PO4 50 mM . . 'natural abundance' DTT 5 mM . . 'natural abundance' glycerol 5 % . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_2D_13C-filtered_[F1,F2]_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-filtered [F1,F2] NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_DQF-COSY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.4 . pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $citations $citations DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $citations $citations DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $citations $citations 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D HNHA' '3D HBHA(CO)NH' '3D HN(CA)CO' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '2D 13C-filtered [F1,F2] NOESY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SO2144 _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 3 3 GLY H H 9.708 0.03 1 2 3 3 GLY HA2 H 4.079 0.03 2 3 3 3 GLY HA3 H 4.801 0.03 2 4 3 3 GLY CA C 48.575 0.3 1 5 3 3 GLY N N 109.128 0.3 1 6 4 4 ILE H H 8.616 0.03 1 7 4 4 ILE HA H 4.477 0.03 1 8 4 4 ILE HB H 2.181 0.03 1 9 4 4 ILE HD1 H 1.051 0.03 1 10 4 4 ILE HG12 H 1.307 0.03 2 11 4 4 ILE HG13 H 1.307 0.03 2 12 4 4 ILE HG2 H 0.883 0.03 1 13 4 4 ILE C C 175.078 0.3 1 14 4 4 ILE CA C 61.660 0.3 1 15 4 4 ILE CB C 37.907 0.3 1 16 4 4 ILE CD1 C 14.690 0.3 1 17 4 4 ILE CG1 C 29.210 0.3 1 18 4 4 ILE CG2 C 16.880 0.3 1 19 4 4 ILE N N 119.985 0.3 1 20 5 5 ILE H H 7.586 0.03 1 21 5 5 ILE HA H 3.314 0.03 1 22 5 5 ILE HB H 2.116 0.03 1 23 5 5 ILE HD1 H -0.141 0.03 1 24 5 5 ILE HG12 H 1.698 0.03 2 25 5 5 ILE HG13 H 1.698 0.03 2 26 5 5 ILE HG2 H 0.642 0.03 1 27 5 5 ILE C C 178.602 0.3 1 28 5 5 ILE CA C 62.460 0.3 1 29 5 5 ILE CB C 35.150 0.3 1 30 5 5 ILE CD1 C 7.490 0.3 1 31 5 5 ILE CG1 C 27.510 0.3 1 32 5 5 ILE CG2 C 17.300 0.3 1 33 5 5 ILE N N 120.675 0.3 1 34 6 6 PHE H H 6.976 0.03 1 35 6 6 PHE HA H 3.712 0.03 1 36 6 6 PHE HB2 H 2.031 0.03 2 37 6 6 PHE HB3 H 2.723 0.03 2 38 6 6 PHE HD1 H 6.740 0.03 3 39 6 6 PHE HD2 H 6.740 0.03 3 40 6 6 PHE HE1 H 6.978 0.03 3 41 6 6 PHE HE2 H 6.978 0.03 3 42 6 6 PHE HZ H 6.610 0.03 1 43 6 6 PHE C C 178.876 0.3 1 44 6 6 PHE CA C 61.300 0.3 1 45 6 6 PHE CB C 38.905 0.3 1 46 6 6 PHE CD1 C 132.040 0.3 4 47 6 6 PHE CE1 C 130.489 0.3 4 48 6 6 PHE N N 116.994 0.3 1 49 7 7 ASN H H 8.716 0.03 1 50 7 7 ASN HA H 4.660 0.03 1 51 7 7 ASN HB2 H 2.931 0.03 2 52 7 7 ASN HB3 H 2.931 0.03 2 53 7 7 ASN C C 176.756 0.3 1 54 7 7 ASN CA C 55.770 0.3 1 55 7 7 ASN CB C 38.651 0.3 1 56 7 7 ASN N N 120.407 0.3 1 57 8 8 VAL H H 7.804 0.03 1 58 8 8 VAL HA H 3.737 0.03 1 59 8 8 VAL HB H 1.843 0.03 1 60 8 8 VAL HG1 H 0.991 0.03 2 61 8 8 VAL HG2 H 0.725 0.03 2 62 8 8 VAL C C 177.506 0.3 1 63 8 8 VAL CA C 65.960 0.3 1 64 8 8 VAL CB C 30.920 0.3 1 65 8 8 VAL CG1 C 23.530 0.3 2 66 8 8 VAL CG2 C 21.470 0.3 2 67 8 8 VAL N N 120.412 0.3 1 68 9 9 LEU H H 7.985 0.03 1 69 9 9 LEU HA H 3.676 0.03 1 70 9 9 LEU HB2 H 1.897 0.03 2 71 9 9 LEU HB3 H 0.946 0.03 2 72 9 9 LEU HD1 H -0.012 0.03 2 73 9 9 LEU HD2 H 0.605 0.03 2 74 9 9 LEU HG H 1.470 0.03 1 75 9 9 LEU C C 177.187 0.3 1 76 9 9 LEU CA C 58.220 0.3 1 77 9 9 LEU CB C 40.504 0.3 1 78 9 9 LEU CD1 C 21.360 0.3 2 79 9 9 LEU CD2 C 26.790 0.3 2 80 9 9 LEU CG C 26.610 0.3 1 81 9 9 LEU N N 121.863 0.3 1 82 10 10 GLU H H 7.871 0.03 1 83 10 10 GLU HA H 2.045 0.03 1 84 10 10 GLU HB2 H 1.654 0.03 2 85 10 10 GLU HB3 H 1.654 0.03 2 86 10 10 GLU HG2 H 1.318 0.03 2 87 10 10 GLU HG3 H 1.318 0.03 2 88 10 10 GLU C C 177.071 0.3 1 89 10 10 GLU CA C 59.190 0.3 1 90 10 10 GLU CB C 28.770 0.3 1 91 10 10 GLU CG C 33.697 0.3 1 92 10 10 GLU N N 120.400 0.3 1 93 11 11 ASP H H 7.136 0.03 1 94 11 11 ASP HA H 4.133 0.03 1 95 11 11 ASP HB2 H 3.144 0.03 2 96 11 11 ASP HB3 H 2.741 0.03 2 97 11 11 ASP C C 179.177 0.3 1 98 11 11 ASP CA C 57.420 0.3 1 99 11 11 ASP CB C 39.705 0.3 1 100 11 11 ASP N N 117.497 0.3 1 101 12 12 MET H H 7.887 0.03 1 102 12 12 MET HA H 3.044 0.03 1 103 12 12 MET HB2 H 1.794 0.03 2 104 12 12 MET HB3 H 1.794 0.03 2 105 12 12 MET HG2 H 1.605 0.03 2 106 12 12 MET HG3 H 0.893 0.03 2 107 12 12 MET C C 177.869 0.3 1 108 12 12 MET CA C 59.410 0.3 1 109 12 12 MET CB C 32.578 0.3 1 110 12 12 MET CG C 32.660 0.3 1 111 12 12 MET N N 121.109 0.3 1 112 13 13 VAL H H 8.801 0.03 1 113 13 13 VAL HA H 3.360 0.03 1 114 13 13 VAL HB H 2.158 0.03 1 115 13 13 VAL HG1 H 0.943 0.03 2 116 13 13 VAL HG2 H 0.767 0.03 2 117 13 13 VAL C C 179.049 0.3 1 118 13 13 VAL CA C 67.750 0.3 1 119 13 13 VAL CB C 31.420 0.3 1 120 13 13 VAL CG1 C 23.530 0.3 2 121 13 13 VAL CG2 C 21.560 0.3 2 122 13 13 VAL N N 119.819 0.3 1 123 14 14 VAL H H 9.370 0.03 1 124 14 14 VAL HA H 3.160 0.03 1 125 14 14 VAL HB H 2.039 0.03 1 126 14 14 VAL HG1 H 0.965 0.03 2 127 14 14 VAL HG2 H 0.907 0.03 2 128 14 14 VAL C C 178.623 0.3 1 129 14 14 VAL CA C 67.830 0.3 1 130 14 14 VAL CB C 31.351 0.3 1 131 14 14 VAL CG1 C 25.030 0.3 2 132 14 14 VAL CG2 C 21.470 0.3 2 133 14 14 VAL N N 122.077 0.3 1 134 15 15 ALA H H 7.598 0.03 1 135 15 15 ALA HA H 4.133 0.03 1 136 15 15 ALA HB H 1.540 0.03 1 137 15 15 ALA C C 179.807 0.3 1 138 15 15 ALA CA C 55.250 0.3 1 139 15 15 ALA CB C 18.530 0.3 1 140 15 15 ALA N N 120.318 0.3 1 141 16 16 GLN H H 8.104 0.03 1 142 16 16 GLN HA H 4.331 0.03 1 143 16 16 GLN HB2 H 2.164 0.03 2 144 16 16 GLN HB3 H 2.063 0.03 2 145 16 16 GLN HG2 H 2.356 0.03 2 146 16 16 GLN HG3 H 2.430 0.03 2 147 16 16 GLN C C 178.174 0.3 1 148 16 16 GLN CA C 57.970 0.3 1 149 16 16 GLN CB C 30.530 0.3 1 150 16 16 GLN CG C 34.269 0.3 1 151 16 16 GLN N N 113.818 0.3 1 152 17 17 CYS H H 9.062 0.03 1 153 17 17 CYS HA H 4.635 0.03 1 154 17 17 CYS HB2 H 2.823 0.03 2 155 17 17 CYS HB3 H 3.214 0.03 2 156 17 17 CYS C C 175.511 0.3 1 157 17 17 CYS CA C 59.150 0.3 1 158 17 17 CYS CB C 30.900 0.3 1 159 17 17 CYS N N 114.984 0.3 1 160 18 18 GLY H H 8.039 0.03 1 161 18 18 GLY HA2 H 4.120 0.03 2 162 18 18 GLY HA3 H 4.712 0.03 2 163 18 18 GLY C C 174.435 0.3 1 164 18 18 GLY CA C 44.519 0.3 1 165 18 18 GLY N N 109.505 0.3 1 166 19 19 MET H H 9.023 0.03 1 167 19 19 MET HA H 4.460 0.03 1 168 19 19 MET HB2 H 2.218 0.03 2 169 19 19 MET HB3 H 2.218 0.03 2 170 19 19 MET HG2 H 2.771 0.03 2 171 19 19 MET HG3 H 2.694 0.03 2 172 19 19 MET C C 178.078 0.3 1 173 19 19 MET CA C 58.120 0.3 1 174 19 19 MET CB C 32.200 0.3 1 175 19 19 MET CG C 31.934 0.3 1 176 19 19 MET N N 121.612 0.3 1 177 20 20 SER HA H 4.011 0.03 1 178 20 20 SER HB2 H 4.288 0.03 2 179 20 20 SER HB3 H 4.288 0.03 2 180 20 20 SER C C 177.482 0.3 1 181 20 20 SER CA C 62.120 0.3 1 182 20 20 SER CB C 61.890 0.3 1 183 21 21 VAL H H 7.189 0.03 1 184 21 21 VAL HA H 3.750 0.03 1 185 21 21 VAL HB H 1.942 0.03 1 186 21 21 VAL HG1 H 1.026 0.03 2 187 21 21 VAL HG2 H 0.842 0.03 2 188 21 21 VAL C C 177.482 0.3 1 189 21 21 VAL CA C 65.960 0.3 1 190 21 21 VAL CB C 31.367 0.3 1 191 21 21 VAL CG1 C 23.640 0.3 2 192 21 21 VAL CG2 C 20.700 0.3 2 193 21 21 VAL N N 122.493 0.3 1 194 22 22 TRP H H 7.432 0.03 1 195 22 22 TRP HA H 4.456 0.03 1 196 22 22 TRP HB2 H 3.100 0.03 2 197 22 22 TRP HB3 H 3.522 0.03 2 198 22 22 TRP HD1 H 7.184 0.03 1 199 22 22 TRP HE1 H 10.176 0.03 1 200 22 22 TRP HE3 H 7.246 0.03 1 201 22 22 TRP HH2 H 7.025 0.03 1 202 22 22 TRP HZ2 H 7.543 0.03 1 203 22 22 TRP HZ3 H 6.722 0.03 1 204 22 22 TRP C C 176.54 0.3 1 205 22 22 TRP CA C 60.820 0.3 1 206 22 22 TRP CB C 29.720 0.3 1 207 22 22 TRP CD1 C 127.942 0.3 1 208 22 22 TRP CE3 C 119.980 0.3 1 209 22 22 TRP CH2 C 123.074 0.3 1 210 22 22 TRP CZ2 C 115.314 0.3 1 211 22 22 TRP CZ3 C 119.972 0.3 1 212 22 22 TRP N N 119.978 0.3 1 213 22 22 TRP NE1 N 130.828 0.3 1 214 23 23 ASN H H 8.324 0.03 1 215 23 23 ASN HA H 4.215 0.03 1 216 23 23 ASN HB2 H 2.821 0.03 2 217 23 23 ASN HB3 H 2.821 0.03 2 218 23 23 ASN HD21 H 6.854 0.03 2 219 23 23 ASN HD22 H 7.509 0.03 2 220 23 23 ASN C C 178.46 0.3 1 221 23 23 ASN CA C 56.400 0.3 1 222 23 23 ASN CB C 38.055 0.3 1 223 23 23 ASN N N 114.184 0.3 1 224 23 23 ASN ND2 N 110.145 0.3 1 225 24 24 GLU H H 7.824 0.03 1 226 24 24 GLU HA H 4.010 0.03 1 227 24 24 GLU HB2 H 2.121 0.03 2 228 24 24 GLU HB3 H 2.240 0.03 2 229 24 24 GLU HG2 H 2.528 0.03 2 230 24 24 GLU HG3 H 2.117 0.03 2 231 24 24 GLU C C 179.475 0.3 1 232 24 24 GLU CA C 59.590 0.3 1 233 24 24 GLU CB C 30.160 0.3 1 234 24 24 GLU CG C 36.657 0.3 1 235 24 24 GLU N N 120.937 0.3 1 236 25 25 LEU H H 8.357 0.03 1 237 25 25 LEU HA H 3.981 0.03 1 238 25 25 LEU HB2 H 1.159 0.03 2 239 25 25 LEU HB3 H 2.008 0.03 2 240 25 25 LEU HD1 H 0.903 0.03 2 241 25 25 LEU HD2 H 1.024 0.03 2 242 25 25 LEU HG H 1.996 0.03 1 243 25 25 LEU C C 178.955 0.3 1 244 25 25 LEU CA C 57.850 0.3 1 245 25 25 LEU CB C 41.442 0.3 1 246 25 25 LEU CD1 C 28.010 0.3 2 247 25 25 LEU CD2 C 23.770 0.3 2 248 25 25 LEU CG C 26.880 0.3 1 249 25 25 LEU N N 120.952 0.3 1 250 26 26 LEU H H 8.000 0.03 1 251 26 26 LEU HA H 3.651 0.03 1 252 26 26 LEU HB2 H 1.177 0.03 2 253 26 26 LEU HB3 H 1.337 0.03 2 254 26 26 LEU HD1 H 0.608 0.03 2 255 26 26 LEU HD2 H 0.608 0.03 2 256 26 26 LEU HG H 1.028 0.03 1 257 26 26 LEU C C 180.544 0.3 1 258 26 26 LEU CA C 57.860 0.3 1 259 26 26 LEU CB C 41.382 0.3 1 260 26 26 LEU CD1 C 24.800 0.3 2 261 26 26 LEU CD2 C 24.080 0.3 2 262 26 26 LEU CG C 26.770 0.3 1 263 26 26 LEU N N 119.911 0.3 1 264 27 27 GLU H H 7.737 0.03 1 265 27 27 GLU HA H 3.920 0.03 1 266 27 27 GLU HB2 H 2.077 0.03 2 267 27 27 GLU HB3 H 2.029 0.03 2 268 27 27 GLU HG2 H 2.195 0.03 2 269 27 27 GLU HG3 H 2.373 0.03 2 270 27 27 GLU C C 178.625 0.3 1 271 27 27 GLU CA C 58.930 0.3 1 272 27 27 GLU CB C 29.590 0.3 1 273 27 27 GLU CG C 36.530 0.3 1 274 27 27 GLU N N 118.262 0.3 1 275 28 28 LYS H H 7.498 0.03 1 276 28 28 LYS HA H 3.975 0.03 1 277 28 28 LYS HB2 H 1.154 0.03 2 278 28 28 LYS HB3 H 1.444 0.03 2 279 28 28 LYS HD2 H 1.551 0.03 2 280 28 28 LYS HD3 H 1.551 0.03 2 281 28 28 LYS HE2 H 2.905 0.03 2 282 28 28 LYS HE3 H 2.867 0.03 2 283 28 28 LYS HG2 H 0.758 0.03 2 284 28 28 LYS HG3 H 0.758 0.03 2 285 28 28 LYS C C 178.891 0.3 1 286 28 28 LYS CA C 58.260 0.3 1 287 28 28 LYS CB C 33.605 0.3 1 288 28 28 LYS CD C 29.410 0.3 1 289 28 28 LYS CE C 42.036 0.3 1 290 28 28 LYS CG C 25.090 0.3 1 291 28 28 LYS N N 116.383 0.3 1 292 29 29 HIS H H 7.785 0.03 1 293 29 29 HIS HA H 4.845 0.03 1 294 29 29 HIS HB2 H 2.726 0.03 2 295 29 29 HIS HB3 H 3.306 0.03 2 296 29 29 HIS HD2 H 7.077 0.03 1 297 29 29 HIS C C 174.328 0.3 1 298 29 29 HIS CA C 57.250 0.3 1 299 29 29 HIS CB C 33.110 0.3 1 300 29 29 HIS CD2 C 118.600 0.3 1 301 29 29 HIS N N 113.669 0.3 1 302 30 30 ALA H H 8.105 0.03 1 303 30 30 ALA HA H 4.988 0.03 1 304 30 30 ALA HB H 1.315 0.03 1 305 30 30 ALA CA C 49.431 0.3 1 306 30 30 ALA CB C 20.400 0.3 1 307 30 30 ALA N N 123.278 0.3 1 308 31 31 PRO HA H 4.431 0.03 1 309 31 31 PRO HB2 H 2.387 0.03 2 310 31 31 PRO HB3 H 1.823 0.03 2 311 31 31 PRO HD2 H 3.411 0.03 2 312 31 31 PRO HD3 H 3.760 0.03 2 313 31 31 PRO HG2 H 1.976 0.03 2 314 31 31 PRO HG3 H 2.060 0.03 2 315 31 31 PRO C C 177.144 0.3 1 316 31 31 PRO CA C 62.410 0.3 1 317 31 31 PRO CB C 32.435 0.3 1 318 31 31 PRO CD C 50.840 0.3 1 319 31 31 PRO CG C 28.220 0.3 1 320 32 32 LYS H H 8.483 0.03 1 321 32 32 LYS HA H 3.970 0.03 1 322 32 32 LYS HB2 H 1.813 0.03 2 323 32 32 LYS HB3 H 1.702 0.03 2 324 32 32 LYS HD2 H 1.726 0.03 2 325 32 32 LYS HD3 H 1.726 0.03 2 326 32 32 LYS HE2 H 3.046 0.03 2 327 32 32 LYS HE3 H 3.046 0.03 2 328 32 32 LYS HG2 H 1.451 0.03 2 329 32 32 LYS HG3 H 1.451 0.03 2 330 32 32 LYS C C 177.029 0.3 1 331 32 32 LYS CA C 57.980 0.3 1 332 32 32 LYS CB C 32.290 0.3 1 333 32 32 LYS CD C 29.250 0.3 1 334 32 32 LYS CE C 42.305 0.3 1 335 32 32 LYS CG C 24.550 0.3 1 336 32 32 LYS N N 122.817 0.3 1 337 33 33 ASP H H 8.775 0.03 1 338 33 33 ASP HA H 4.300 0.03 1 339 33 33 ASP HB2 H 2.931 0.03 2 340 33 33 ASP HB3 H 2.827 0.03 2 341 33 33 ASP C C 175.698 0.3 1 342 33 33 ASP CA C 55.322 0.3 1 343 33 33 ASP CB C 39.193 0.3 1 344 33 33 ASP N N 118.264 0.3 1 345 34 34 ARG H H 7.343 0.03 1 346 34 34 ARG HA H 4.099 0.03 1 347 34 34 ARG C C 175.032 0.3 1 348 34 34 ARG CA C 56.580 0.3 1 349 34 34 ARG N N 119.380 0.3 1 350 35 35 VAL HA H 3.902 0.03 1 351 35 35 VAL HB H 1.905 0.03 1 352 35 35 VAL HG1 H 0.903 0.03 1 353 35 35 VAL HG2 H 0.883 0.03 1 354 35 35 VAL C C 174.43 0.3 1 355 35 35 VAL CA C 60.980 0.3 1 356 35 35 VAL CB C 35.299 0.3 1 357 35 35 VAL CG1 C 20.900 0.3 2 358 35 35 VAL CG2 C 20.850 0.3 1 359 36 36 TYR H H 8.747 0.03 1 360 36 36 TYR HA H 4.076 0.03 1 361 36 36 TYR HB2 H 2.677 0.03 2 362 36 36 TYR HB3 H 2.281 0.03 2 363 36 36 TYR HD1 H 7.180 0.03 3 364 36 36 TYR HD2 H 7.180 0.03 3 365 36 36 TYR HE1 H 6.983 0.03 3 366 36 36 TYR HE2 H 6.983 0.03 3 367 36 36 TYR C C 175.8 0.3 1 368 36 36 TYR CA C 58.150 0.3 1 369 36 36 TYR CB C 37.729 0.3 1 370 36 36 TYR N N 124.580 0.3 1 371 37 37 VAL H H 9.140 0.03 1 372 37 37 VAL HA H 4.300 0.03 1 373 37 37 VAL HB H 2.338 0.03 1 374 37 37 VAL HG1 H 1.253 0.03 2 375 37 37 VAL HG2 H 1.136 0.03 2 376 37 37 VAL C C 179.947 0.3 1 377 37 37 VAL CA C 62.800 0.3 1 378 37 37 VAL CB C 32.305 0.3 1 379 37 37 VAL CG1 C 21.970 0.3 2 380 37 37 VAL CG2 C 21.330 0.3 2 381 37 37 VAL N N 129.122 0.3 1 382 38 38 SER H H 8.946 0.03 1 383 38 38 SER HA H 4.053 0.03 1 384 38 38 SER HB2 H 4.156 0.03 2 385 38 38 SER HB3 H 4.292 0.03 2 386 38 38 SER C C 175.281 0.3 1 387 38 38 SER CA C 62.140 0.3 1 388 38 38 SER CB C 63.630 0.3 1 389 38 38 SER N N 123.618 0.3 1 390 39 39 ALA H H 7.892 0.03 1 391 39 39 ALA HA H 4.935 0.03 1 392 39 39 ALA HB H 1.736 0.03 1 393 39 39 ALA C C 180.03 0.3 1 394 39 39 ALA CA C 52.990 0.3 1 395 39 39 ALA CB C 20.580 0.3 1 396 39 39 ALA N N 115.860 0.3 1 397 40 40 LYS H H 8.183 0.03 1 398 40 40 LYS HA H 4.698 0.03 1 399 40 40 LYS HB2 H 2.280 0.03 2 400 40 40 LYS HB3 H 1.884 0.03 2 401 40 40 LYS HD2 H 1.824 0.03 2 402 40 40 LYS HD3 H 1.824 0.03 2 403 40 40 LYS HE2 H 3.107 0.03 2 404 40 40 LYS HE3 H 3.107 0.03 2 405 40 40 LYS HG2 H 1.460 0.03 2 406 40 40 LYS HG3 H 1.608 0.03 2 407 40 40 LYS C C 175.58 0.3 1 408 40 40 LYS CA C 56.720 0.3 1 409 40 40 LYS CB C 33.592 0.3 1 410 40 40 LYS CD C 29.120 0.3 1 411 40 40 LYS CE C 42.349 0.3 1 412 40 40 LYS CG C 26.600 0.3 1 413 40 40 LYS N N 121.074 0.3 1 414 41 41 SER H H 8.538 0.03 1 415 41 41 SER HA H 5.110 0.03 1 416 41 41 SER HB2 H 3.797 0.03 2 417 41 41 SER HB3 H 3.991 0.03 2 418 41 41 SER C C 172.918 0.3 1 419 41 41 SER CA C 58.720 0.3 1 420 41 41 SER CB C 64.890 0.3 1 421 41 41 SER N N 116.379 0.3 1 422 42 42 TYR H H 9.485 0.03 1 423 42 42 TYR HA H 4.689 0.03 1 424 42 42 TYR HB2 H 2.810 0.03 2 425 42 42 TYR HB3 H 3.056 0.03 2 426 42 42 TYR HD1 H 7.187 0.03 3 427 42 42 TYR HD2 H 7.187 0.03 3 428 42 42 TYR HE1 H 7.000 0.03 3 429 42 42 TYR HE2 H 7.000 0.03 3 430 42 42 TYR C C 175.225 0.3 1 431 42 42 TYR CA C 57.040 0.3 1 432 42 42 TYR CB C 43.130 0.3 1 433 42 42 TYR N N 122.509 0.3 1 434 43 43 ALA H H 9.246 0.03 1 435 43 43 ALA HA H 4.445 0.03 1 436 43 43 ALA HB H 1.731 0.03 1 437 43 43 ALA C C 179.62 0.3 1 438 43 43 ALA CA C 53.431 0.3 1 439 43 43 ALA CB C 19.340 0.3 1 440 43 43 ALA N N 125.114 0.3 1 441 44 44 GLU H H 9.427 0.03 1 442 44 44 GLU HA H 4.006 0.03 1 443 44 44 GLU C C 177.554 0.3 1 444 44 44 GLU CA C 59.580 0.3 1 445 44 44 GLU N N 123.243 0.3 1 446 45 45 SER H H 8.497 0.03 1 447 45 45 SER HA H 4.108 0.03 1 448 45 45 SER HB2 H 4.110 0.03 2 449 45 45 SER HB3 H 4.110 0.03 2 450 45 45 SER C C 177.585 0.3 1 451 45 45 SER CA C 61.510 0.3 1 452 45 45 SER CB C 62.400 0.3 1 453 45 45 SER N N 113.732 0.3 1 454 46 46 GLU H H 7.649 0.03 1 455 46 46 GLU HA H 4.371 0.03 1 456 46 46 GLU HB2 H 2.485 0.03 2 457 46 46 GLU HB3 H 2.485 0.03 2 458 46 46 GLU HG2 H 2.635 0.03 2 459 46 46 GLU HG3 H 2.635 0.03 2 460 46 46 GLU C C 177.746 0.3 1 461 46 46 GLU CA C 60.580 0.3 1 462 46 46 GLU CB C 30.060 0.3 1 463 46 46 GLU CG C 37.357 0.3 1 464 46 46 GLU N N 123.671 0.3 1 465 47 47 LEU H H 6.930 0.03 1 466 47 47 LEU HA H 3.723 0.03 1 467 47 47 LEU HB2 H 1.694 0.03 2 468 47 47 LEU HB3 H 1.694 0.03 2 469 47 47 LEU HD1 H 0.030 0.03 2 470 47 47 LEU HD2 H 0.488 0.03 2 471 47 47 LEU HG H 1.122 0.03 1 472 47 47 LEU C C 178.892 0.3 1 473 47 47 LEU CA C 58.580 0.3 1 474 47 47 LEU CB C 40.739 0.3 1 475 47 47 LEU CD1 C 24.440 0.3 2 476 47 47 LEU CD2 C 25.210 0.3 2 477 47 47 LEU CG C 26.860 0.3 1 478 47 47 LEU N N 117.888 0.3 1 479 48 48 PHE HA H 4.210 0.03 1 480 48 48 PHE HB2 H 3.328 0.03 2 481 48 48 PHE HB3 H 3.124 0.03 2 482 48 48 PHE HD1 H 7.384 0.03 3 483 48 48 PHE HD2 H 7.384 0.03 3 484 48 48 PHE HE1 H 7.256 0.03 3 485 48 48 PHE HE2 H 7.256 0.03 3 486 48 48 PHE C C 178.545 0.3 1 487 48 48 PHE CA C 60.470 0.3 1 488 48 48 PHE CB C 37.705 0.3 1 489 48 48 PHE CD1 C 131.128 0.3 4 490 49 49 SER H H 8.451 0.03 1 491 49 49 SER HA H 3.932 0.03 1 492 49 49 SER HB2 H 4.100 0.03 2 493 49 49 SER HB3 H 3.792 0.03 2 494 49 49 SER C C 176.404 0.3 1 495 49 49 SER CA C 62.340 0.3 1 496 49 49 SER CB C 62.600 0.3 1 497 49 49 SER N N 116.198 0.3 1 498 50 50 ILE H H 7.414 0.03 1 499 50 50 ILE HA H 3.268 0.03 1 500 50 50 ILE HB H 1.860 0.03 1 501 50 50 ILE HD1 H 0.875 0.03 1 502 50 50 ILE HG12 H 0.578 0.03 2 503 50 50 ILE HG13 H 0.578 0.03 2 504 50 50 ILE HG2 H 0.904 0.03 1 505 50 50 ILE C C 178.078 0.3 1 506 50 50 ILE CA C 66.670 0.3 1 507 50 50 ILE CB C 38.626 0.3 1 508 50 50 ILE CD1 C 18.700 0.3 1 509 50 50 ILE CG1 C 30.990 0.3 1 510 50 50 ILE CG2 C 18.650 0.3 1 511 50 50 ILE N N 121.719 0.3 1 512 51 51 VAL H H 8.403 0.03 1 513 51 51 VAL HA H 3.310 0.03 1 514 51 51 VAL HB H 1.945 0.03 1 515 51 51 VAL HG1 H 0.700 0.03 2 516 51 51 VAL HG2 H 0.680 0.03 2 517 51 51 VAL C C 177.075 0.3 1 518 51 51 VAL CA C 67.330 0.3 1 519 51 51 VAL CB C 31.366 0.3 1 520 51 51 VAL CG1 C 21.800 0.3 2 521 51 51 VAL CG2 C 23.190 0.3 2 522 51 51 VAL N N 117.884 0.3 1 523 52 52 GLN H H 8.213 0.03 1 524 52 52 GLN HA H 3.920 0.03 1 525 52 52 GLN HB2 H 2.135 0.03 2 526 52 52 GLN HB3 H 2.135 0.03 2 527 52 52 GLN HG2 H 2.482 0.03 2 528 52 52 GLN HG3 H 2.354 0.03 2 529 52 52 GLN C C 177.778 0.3 1 530 52 52 GLN CA C 59.450 0.3 1 531 52 52 GLN CB C 28.610 0.3 1 532 52 52 GLN CG C 34.394 0.3 1 533 52 52 GLN N N 118.487 0.3 1 534 53 53 ASP H H 7.232 0.03 1 535 53 53 ASP HA H 4.562 0.03 1 536 53 53 ASP HB2 H 2.770 0.03 2 537 53 53 ASP HB3 H 3.017 0.03 2 538 53 53 ASP C C 178.497 0.3 1 539 53 53 ASP CA C 56.480 0.3 1 540 53 53 ASP CB C 41.957 0.3 1 541 53 53 ASP N N 120.892 0.3 1 542 54 54 VAL H H 8.520 0.03 1 543 54 54 VAL HA H 3.361 0.03 1 544 54 54 VAL HB H 2.165 0.03 1 545 54 54 VAL HG1 H 0.763 0.03 1 546 54 54 VAL HG2 H 0.763 0.03 1 547 54 54 VAL C C 177.218 0.3 1 548 54 54 VAL CA C 67.750 0.3 1 549 54 54 VAL CB C 31.333 0.3 1 550 54 54 VAL CG1 C 21.470 0.3 2 551 54 54 VAL N N 119.882 0.3 1 552 55 55 ALA H H 8.426 0.03 1 553 55 55 ALA HA H 3.888 0.03 1 554 55 55 ALA HB H 1.539 0.03 1 555 55 55 ALA C C 179.199 0.3 1 556 55 55 ALA CA C 56.466 0.3 1 557 55 55 ALA CB C 17.710 0.3 1 558 55 55 ALA N N 120.329 0.3 1 559 56 56 GLN H H 7.655 0.03 1 560 56 56 GLN HA H 4.193 0.03 1 561 56 56 GLN HB2 H 2.421 0.03 2 562 56 56 GLN HB3 H 2.421 0.03 2 563 56 56 GLN HG2 H 2.665 0.03 2 564 56 56 GLN HG3 H 2.665 0.03 2 565 56 56 GLN C C 180.329 0.3 1 566 56 56 GLN CA C 59.040 0.3 1 567 56 56 GLN CB C 28.410 0.3 1 568 56 56 GLN CG C 34.096 0.3 1 569 56 56 GLN N N 116.488 0.3 1 570 57 57 ARG H H 8.505 0.03 1 571 57 57 ARG HA H 4.101 0.03 1 572 57 57 ARG HB2 H 1.941 0.03 2 573 57 57 ARG HB3 H 1.941 0.03 2 574 57 57 ARG HD2 H 3.276 0.03 2 575 57 57 ARG HD3 H 2.888 0.03 2 576 57 57 ARG HG2 H 1.777 0.03 2 577 57 57 ARG HG3 H 1.949 0.03 2 578 57 57 ARG C C 179.011 0.3 1 579 57 57 ARG CA C 58.900 0.3 1 580 57 57 ARG CB C 29.830 0.3 1 581 57 57 ARG CD C 43.461 0.3 1 582 57 57 ARG CG C 28.790 0.3 1 583 57 57 ARG N N 120.836 0.3 1 584 58 58 LEU H H 8.206 0.03 1 585 58 58 LEU HA H 4.274 0.03 1 586 58 58 LEU HB2 H 1.568 0.03 2 587 58 58 LEU HB3 H 1.568 0.03 2 588 58 58 LEU HD1 H 0.697 0.03 2 589 58 58 LEU HD2 H 0.810 0.03 2 590 58 58 LEU HG H 1.743 0.03 1 591 58 58 LEU C C 176.356 0.3 1 592 58 58 LEU CA C 54.924 0.3 1 593 58 58 LEU CB C 42.248 0.3 1 594 58 58 LEU CD1 C 25.870 0.3 2 595 58 58 LEU CD2 C 22.260 0.3 2 596 58 58 LEU CG C 26.800 0.3 1 597 58 58 LEU N N 117.022 0.3 1 598 59 59 ASN H H 8.000 0.03 1 599 59 59 ASN HA H 4.339 0.03 1 600 59 59 ASN HB2 H 3.232 0.03 2 601 59 59 ASN HB3 H 2.670 0.03 2 602 59 59 ASN C C 173.944 0.3 1 603 59 59 ASN CA C 54.027 0.3 1 604 59 59 ASN CB C 37.342 0.3 1 605 59 59 ASN N N 118.044 0.3 1 606 60 60 MET H H 8.235 0.03 1 607 60 60 MET HA H 4.969 0.03 1 608 60 60 MET HB2 H 1.460 0.03 2 609 60 60 MET HB3 H 1.945 0.03 2 610 60 60 MET HG2 H 2.512 0.03 2 611 60 60 MET HG3 H 2.448 0.03 2 612 60 60 MET C C 173.027 0.3 1 613 60 60 MET CA C 52.990 0.3 1 614 60 60 MET CB C 37.297 0.3 1 615 60 60 MET CG C 31.369 0.3 1 616 60 60 MET N N 117.351 0.3 1 617 61 61 PRO HA H 4.433 0.03 1 618 61 61 PRO HB2 H 2.394 0.03 2 619 61 61 PRO HB3 H 1.812 0.03 2 620 61 61 PRO HD2 H 3.413 0.03 2 621 61 61 PRO HD3 H 3.758 0.03 2 622 61 61 PRO HG2 H 2.062 0.03 2 623 61 61 PRO HG3 H 1.988 0.03 2 624 61 61 PRO C C 178.924 0.3 1 625 61 61 PRO CA C 62.420 0.3 1 626 61 61 PRO CB C 32.486 0.3 1 627 61 61 PRO CD C 50.854 0.3 1 628 61 61 PRO CG C 28.130 0.3 1 629 62 62 ILE H H 8.755 0.03 1 630 62 62 ILE HA H 3.591 0.03 1 631 62 62 ILE HB H 1.840 0.03 1 632 62 62 ILE HD1 H 0.937 0.03 1 633 62 62 ILE HG12 H 1.151 0.03 2 634 62 62 ILE HG13 H 1.505 0.03 2 635 62 62 ILE HG2 H 0.921 0.03 1 636 62 62 ILE C C 177.347 0.3 1 637 62 62 ILE CA C 65.020 0.3 1 638 62 62 ILE CB C 38.188 0.3 1 639 62 62 ILE CD1 C 14.360 0.3 1 640 62 62 ILE CG1 C 30.070 0.3 1 641 62 62 ILE CG2 C 17.410 0.3 1 642 62 62 ILE N N 124.672 0.3 1 643 63 63 GLN H H 8.885 0.03 1 644 63 63 GLN HA H 3.736 0.03 1 645 63 63 GLN HB2 H 1.274 0.03 2 646 63 63 GLN HB3 H 1.104 0.03 2 647 63 63 GLN HG2 H 1.941 0.03 2 648 63 63 GLN HG3 H 1.720 0.03 2 649 63 63 GLN C C 177.395 0.3 1 650 63 63 GLN CA C 58.890 0.3 1 651 63 63 GLN CB C 26.790 0.3 1 652 63 63 GLN CG C 32.571 0.3 1 653 63 63 GLN N N 117.950 0.3 1 654 64 64 ASP H H 7.007 0.03 1 655 64 64 ASP HA H 4.415 0.03 1 656 64 64 ASP HB2 H 2.689 0.03 2 657 64 64 ASP HB3 H 2.577 0.03 2 658 64 64 ASP C C 179.775 0.3 1 659 64 64 ASP CA C 57.331 0.3 1 660 64 64 ASP CB C 40.425 0.3 1 661 64 64 ASP N N 118.292 0.3 1 662 65 65 VAL H H 7.677 0.03 1 663 65 65 VAL HA H 3.622 0.03 1 664 65 65 VAL HB H 2.081 0.03 1 665 65 65 VAL HG1 H 0.756 0.03 2 666 65 65 VAL HG2 H 0.917 0.03 2 667 65 65 VAL C C 177.411 0.3 1 668 65 65 VAL CA C 66.480 0.3 1 669 65 65 VAL CB C 31.359 0.3 1 670 65 65 VAL CG1 C 21.040 0.3 2 671 65 65 VAL CG2 C 24.390 0.3 2 672 65 65 VAL N N 123.464 0.3 1 673 66 66 VAL H H 8.520 0.03 1 674 66 66 VAL HA H 3.508 0.03 1 675 66 66 VAL HB H 2.141 0.03 1 676 66 66 VAL HG1 H 1.039 0.03 2 677 66 66 VAL HG2 H 0.993 0.03 2 678 66 66 VAL C C 177.762 0.3 1 679 66 66 VAL CA C 67.760 0.3 1 680 66 66 VAL CB C 31.290 0.3 1 681 66 66 VAL CG1 C 24.290 0.3 2 682 66 66 VAL CG2 C 23.250 0.3 2 683 66 66 VAL N N 120.552 0.3 1 684 67 67 LYS H H 7.932 0.03 1 685 67 67 LYS HA H 4.383 0.03 1 686 67 67 LYS HB2 H 1.952 0.03 2 687 67 67 LYS HB3 H 1.989 0.03 2 688 67 67 LYS HD2 H 1.855 0.03 2 689 67 67 LYS HD3 H 1.855 0.03 2 690 67 67 LYS HE2 H 2.939 0.03 2 691 67 67 LYS HE3 H 2.939 0.03 2 692 67 67 LYS HG2 H 1.600 0.03 2 693 67 67 LYS HG3 H 1.731 0.03 2 694 67 67 LYS C C 179.095 0.3 1 695 67 67 LYS CA C 60.457 0.3 1 696 67 67 LYS CB C 33.300 0.3 1 697 67 67 LYS CD C 30.300 0.3 1 698 67 67 LYS CE C 42.220 0.3 1 699 67 67 LYS CG C 25.440 0.3 1 700 67 67 LYS N N 121.085 0.3 1 701 68 68 ALA H H 7.927 0.03 1 702 68 68 ALA HA H 4.137 0.03 1 703 68 68 ALA HB H 1.485 0.03 1 704 68 68 ALA C C 181.586 0.3 1 705 68 68 ALA CA C 55.237 0.3 1 706 68 68 ALA CB C 17.630 0.3 1 707 68 68 ALA N N 122.357 0.3 1 708 69 69 PHE H H 9.020 0.03 1 709 69 69 PHE HA H 4.650 0.03 1 710 69 69 PHE HB2 H 2.957 0.03 2 711 69 69 PHE HB3 H 3.282 0.03 2 712 69 69 PHE HD1 H 7.053 0.03 3 713 69 69 PHE HD2 H 7.053 0.03 3 714 69 69 PHE HE1 H 7.159 0.03 3 715 69 69 PHE HE2 H 7.159 0.03 3 716 69 69 PHE C C 176.484 0.3 1 717 69 69 PHE CA C 59.160 0.3 1 718 69 69 PHE CB C 37.970 0.3 1 719 69 69 PHE CD1 C 131.592 0.3 4 720 69 69 PHE CE1 C 131.590 0.3 4 721 69 69 PHE N N 119.990 0.3 1 722 70 70 GLY H H 8.589 0.03 1 723 70 70 GLY HA2 H 3.829 0.03 2 724 70 70 GLY HA3 H 2.872 0.03 2 725 70 70 GLY C C 173.705 0.3 1 726 70 70 GLY CA C 48.396 0.3 1 727 70 70 GLY N N 107.207 0.3 1 728 71 71 GLN H H 7.550 0.03 1 729 71 71 GLN HA H 3.734 0.03 1 730 71 71 GLN HB2 H 2.050 0.03 2 731 71 71 GLN HB3 H 2.153 0.03 2 732 71 71 GLN HG2 H 2.230 0.03 2 733 71 71 GLN HG3 H 2.429 0.03 2 734 71 71 GLN C C 178.42 0.3 1 735 71 71 GLN CA C 60.110 0.3 1 736 71 71 GLN CB C 28.370 0.3 1 737 71 71 GLN CG C 34.207 0.3 1 738 71 71 GLN N N 120.491 0.3 1 739 72 72 PHE H H 7.641 0.03 1 740 72 72 PHE HA H 3.907 0.03 1 741 72 72 PHE HB2 H 3.073 0.03 2 742 72 72 PHE HB3 H 3.073 0.03 2 743 72 72 PHE HD1 H 7.081 0.03 3 744 72 72 PHE HD2 H 7.081 0.03 3 745 72 72 PHE HE1 H 7.150 0.03 3 746 72 72 PHE HE2 H 7.150 0.03 3 747 72 72 PHE HZ H 7.520 0.03 1 748 72 72 PHE C C 178.398 0.3 1 749 72 72 PHE CA C 61.240 0.3 1 750 72 72 PHE CB C 40.276 0.3 1 751 72 72 PHE CD1 C 132.010 0.3 4 752 72 72 PHE N N 121.898 0.3 1 753 73 73 LEU H H 9.141 0.03 1 754 73 73 LEU HA H 3.400 0.03 1 755 73 73 LEU HB2 H -0.050 0.03 2 756 73 73 LEU HB3 H -0.050 0.03 2 757 73 73 LEU HD1 H -0.260 0.03 2 758 73 73 LEU HD2 H -1.150 0.03 2 759 73 73 LEU HG H -0.420 0.03 1 760 73 73 LEU C C 177.147 0.3 1 761 73 73 LEU CA C 56.740 0.3 1 762 73 73 LEU CB C 40.298 0.3 1 763 73 73 LEU CD1 C 22.260 0.3 2 764 73 73 LEU CD2 C 23.670 0.3 2 765 73 73 LEU CG C 25.280 0.3 1 766 73 73 LEU N N 121.533 0.3 1 767 74 74 PHE H H 7.374 0.03 1 768 74 74 PHE HA H 4.535 0.03 1 769 74 74 PHE HB2 H 2.750 0.03 2 770 74 74 PHE HB3 H 2.829 0.03 2 771 74 74 PHE HD1 H 7.004 0.03 3 772 74 74 PHE HD2 H 7.004 0.03 3 773 74 74 PHE HE1 H 7.090 0.03 3 774 74 74 PHE HE2 H 7.090 0.03 3 775 74 74 PHE HZ H 7.411 0.03 1 776 74 74 PHE C C 176.018 0.3 1 777 74 74 PHE CA C 63.670 0.3 1 778 74 74 PHE CB C 39.159 0.3 1 779 74 74 PHE CD1 C 132.285 0.3 4 780 74 74 PHE CE1 C 132.285 0.3 4 781 74 74 PHE CZ C 131.650 0.3 1 782 74 74 PHE N N 118.260 0.3 1 783 75 75 ASN H H 6.965 0.03 1 784 75 75 ASN HA H 4.200 0.03 1 785 75 75 ASN HB2 H 2.583 0.03 2 786 75 75 ASN HB3 H 2.672 0.03 2 787 75 75 ASN HD21 H 6.923 0.03 4 788 75 75 ASN HD22 H 7.486 0.03 4 789 75 75 ASN C C 178.323 0.3 1 790 75 75 ASN CA C 56.180 0.3 1 791 75 75 ASN CB C 38.418 0.3 1 792 75 75 ASN N N 114.638 0.3 1 793 75 75 ASN ND2 N 113.301 0.3 1 794 76 76 GLY H H 8.066 0.03 1 795 76 76 GLY HA2 H 3.613 0.03 2 796 76 76 GLY HA3 H 3.263 0.03 2 797 76 76 GLY C C 176.436 0.3 1 798 76 76 GLY CA C 47.133 0.3 1 799 76 76 GLY N N 108.281 0.3 1 800 77 77 LEU H H 8.189 0.03 1 801 77 77 LEU HA H 3.927 0.03 1 802 77 77 LEU HB2 H 0.893 0.03 2 803 77 77 LEU HB3 H 0.893 0.03 2 804 77 77 LEU HD1 H -2.240 0.03 2 805 77 77 LEU HD2 H 0.324 0.03 2 806 77 77 LEU HG H 0.653 0.03 1 807 77 77 LEU C C 179.052 0.3 1 808 77 77 LEU CA C 57.630 0.3 1 809 77 77 LEU CB C 40.729 0.3 1 810 77 77 LEU CD1 C 23.930 0.3 2 811 77 77 LEU CD2 C 21.670 0.3 2 812 77 77 LEU CG C 25.860 0.3 1 813 77 77 LEU N N 122.822 0.3 1 814 78 78 ALA H H 8.431 0.03 1 815 78 78 ALA HA H 3.777 0.03 1 816 78 78 ALA HB H 1.018 0.03 1 817 78 78 ALA C C 179.306 0.3 1 818 78 78 ALA CA C 55.264 0.3 1 819 78 78 ALA CB C 17.750 0.3 1 820 78 78 ALA N N 121.690 0.3 1 821 79 79 SER H H 7.639 0.03 1 822 79 79 SER HA H 4.202 0.03 1 823 79 79 SER HB2 H 3.888 0.03 2 824 79 79 SER HB3 H 3.888 0.03 2 825 79 79 SER C C 175.744 0.3 1 826 79 79 SER CA C 60.856 0.3 1 827 79 79 SER CB C 63.449 0.3 1 828 79 79 SER N N 109.130 0.3 1 829 80 80 ARG H H 7.002 0.03 1 830 80 80 ARG HA H 4.211 0.03 1 831 80 80 ARG HB2 H 1.438 0.03 2 832 80 80 ARG HB3 H 1.541 0.03 2 833 80 80 ARG HD2 H 2.904 0.03 2 834 80 80 ARG HD3 H 2.904 0.03 2 835 80 80 ARG HG2 H 1.459 0.03 2 836 80 80 ARG HG3 H 1.459 0.03 2 837 80 80 ARG C C 176.479 0.3 1 838 80 80 ARG CA C 57.430 0.3 1 839 80 80 ARG CB C 31.725 0.3 1 840 80 80 ARG CD C 43.584 0.3 1 841 80 80 ARG CG C 28.630 0.3 1 842 80 80 ARG N N 120.079 0.3 1 843 81 81 HIS H H 8.295 0.03 1 844 81 81 HIS HA H 5.304 0.03 1 845 81 81 HIS HB2 H 3.517 0.03 2 846 81 81 HIS HB3 H 3.379 0.03 2 847 81 81 HIS HD2 H 5.702 0.03 1 848 81 81 HIS C C 176.308 0.3 1 849 81 81 HIS CA C 54.111 0.3 1 850 81 81 HIS CB C 28.670 0.3 1 851 81 81 HIS N N 120.057 0.3 1 852 82 82 THR H H 7.986 0.03 1 853 82 82 THR HA H 4.176 0.03 1 854 82 82 THR HB H 4.226 0.03 1 855 82 82 THR HG2 H 1.431 0.03 1 856 82 82 THR C C 175.478 0.3 1 857 82 82 THR CA C 66.100 0.3 1 858 82 82 THR CB C 69.180 0.3 1 859 82 82 THR CG2 C 22.530 0.3 1 860 82 82 THR N N 117.517 0.3 1 861 83 83 ASP H H 8.936 0.03 1 862 83 83 ASP HA H 4.474 0.03 1 863 83 83 ASP HB2 H 2.711 0.03 2 864 83 83 ASP HB3 H 2.825 0.03 2 865 83 83 ASP C C 177.762 0.3 1 866 83 83 ASP CA C 55.990 0.3 1 867 83 83 ASP CB C 39.802 0.3 1 868 83 83 ASP N N 117.024 0.3 1 869 84 84 VAL H H 7.747 0.03 1 870 84 84 VAL HA H 3.901 0.03 1 871 84 84 VAL HB H 2.579 0.03 1 872 84 84 VAL HG1 H 1.248 0.03 2 873 84 84 VAL HG2 H 1.248 0.03 2 874 84 84 VAL C C 177.036 0.3 1 875 84 84 VAL CA C 65.460 0.3 1 876 84 84 VAL CB C 32.572 0.3 1 877 84 84 VAL CG1 C 22.870 0.3 2 878 84 84 VAL CG2 C 22.870 0.3 2 879 84 84 VAL N N 118.657 0.3 1 880 85 85 VAL H H 7.231 0.03 1 881 85 85 VAL HA H 4.270 0.03 1 882 85 85 VAL HB H 2.332 0.03 1 883 85 85 VAL HG1 H 1.189 0.03 2 884 85 85 VAL HG2 H 1.134 0.03 2 885 85 85 VAL C C 177.762 0.3 1 886 85 85 VAL CA C 66.575 0.3 1 887 85 85 VAL CB C 32.285 0.3 1 888 85 85 VAL CG1 C 22.270 0.3 2 889 85 85 VAL CG2 C 22.120 0.3 2 890 85 85 VAL N N 114.299 0.3 1 891 86 86 ASP H H 8.672 0.03 1 892 86 86 ASP HA H 4.864 0.03 1 893 86 86 ASP HB2 H 2.871 0.03 2 894 86 86 ASP HB3 H 2.871 0.03 2 895 86 86 ASP C C 176.995 0.3 1 896 86 86 ASP CA C 56.050 0.3 1 897 86 86 ASP CB C 40.496 0.3 1 898 86 86 ASP N N 118.538 0.3 1 899 87 87 LYS H H 7.099 0.03 1 900 87 87 LYS HA H 4.037 0.03 1 901 87 87 LYS HB2 H 1.409 0.03 2 902 87 87 LYS HB3 H 1.409 0.03 2 903 87 87 LYS HD2 H 1.559 0.03 2 904 87 87 LYS HD3 H 1.559 0.03 2 905 87 87 LYS HE2 H 2.960 0.03 2 906 87 87 LYS HE3 H 2.960 0.03 2 907 87 87 LYS HG2 H 1.321 0.03 2 908 87 87 LYS HG3 H 1.435 0.03 2 909 87 87 LYS C C 175.989 0.3 1 910 87 87 LYS CA C 57.400 0.3 1 911 87 87 LYS CB C 32.168 0.3 1 912 87 87 LYS CD C 29.430 0.3 1 913 87 87 LYS CE C 42.162 0.3 1 914 87 87 LYS CG C 24.980 0.3 1 915 87 87 LYS N N 116.579 0.3 1 916 88 88 PHE H H 7.771 0.03 1 917 88 88 PHE HA H 4.841 0.03 1 918 88 88 PHE HB2 H 3.300 0.03 2 919 88 88 PHE HB3 H 3.300 0.03 2 920 88 88 PHE HD1 H 7.473 0.03 3 921 88 88 PHE HD2 H 7.473 0.03 3 922 88 88 PHE HE1 H 7.563 0.03 3 923 88 88 PHE HE2 H 7.563 0.03 3 924 88 88 PHE HZ H 7.050 0.03 1 925 88 88 PHE C C 175.222 0.3 1 926 88 88 PHE CA C 57.730 0.3 1 927 88 88 PHE CB C 41.950 0.3 1 928 88 88 PHE CD1 C 132.810 0.3 4 929 88 88 PHE CE1 C 132.810 0.3 4 930 88 88 PHE N N 117.353 0.3 1 931 89 89 ASP H H 9.162 0.03 1 932 89 89 ASP HA H 5.011 0.03 1 933 89 89 ASP HB2 H 2.886 0.03 2 934 89 89 ASP HB3 H 2.728 0.03 2 935 89 89 ASP C C 175.653 0.3 1 936 89 89 ASP CA C 54.880 0.3 1 937 89 89 ASP CB C 42.640 0.3 1 938 89 89 ASP N N 120.050 0.3 1 939 90 90 ASP H H 7.418 0.03 1 940 90 90 ASP HA H 4.229 0.03 1 941 90 90 ASP HB2 H 2.837 0.03 2 942 90 90 ASP HB3 H 2.991 0.03 2 943 90 90 ASP C C 173.114 0.3 1 944 90 90 ASP CA C 52.314 0.3 1 945 90 90 ASP CB C 43.081 0.3 1 946 90 90 ASP N N 114.617 0.3 1 947 91 91 PHE H H 8.461 0.03 1 948 91 91 PHE HA H 3.596 0.03 1 949 91 91 PHE HB2 H 2.988 0.03 2 950 91 91 PHE HB3 H 2.988 0.03 2 951 91 91 PHE HD1 H 6.985 0.03 3 952 91 91 PHE HD2 H 6.985 0.03 3 953 91 91 PHE HE1 H 7.325 0.03 3 954 91 91 PHE HE2 H 7.325 0.03 3 955 91 91 PHE HZ H 7.414 0.03 1 956 91 91 PHE C C 175.62 0.3 1 957 91 91 PHE CA C 61.654 0.3 1 958 91 91 PHE CB C 40.155 0.3 1 959 91 91 PHE N N 118.886 0.3 1 960 92 92 THR H H 8.205 0.03 1 961 92 92 THR HA H 3.323 0.03 1 962 92 92 THR HB H 4.085 0.03 1 963 92 92 THR HG2 H 1.134 0.03 1 964 92 92 THR C C 175.809 0.3 1 965 92 92 THR CA C 68.040 0.3 1 966 92 92 THR CB C 68.080 0.3 1 967 92 92 THR CG2 C 22.000 0.3 1 968 92 92 THR N N 115.921 0.3 1 969 93 93 SER H H 8.458 0.03 1 970 93 93 SER HA H 4.073 0.03 1 971 93 93 SER HB2 H 3.789 0.03 2 972 93 93 SER HB3 H 3.789 0.03 2 973 93 93 SER C C 176.572 0.3 1 974 93 93 SER CA C 62.500 0.3 1 975 93 93 SER CB C 62.560 0.3 1 976 93 93 SER N N 116.024 0.3 1 977 94 94 LEU H H 7.187 0.03 1 978 94 94 LEU HA H 2.436 0.03 1 979 94 94 LEU HB2 H 1.400 0.03 2 980 94 94 LEU HB3 H 1.667 0.03 2 981 94 94 LEU HD1 H 1.011 0.03 1 982 94 94 LEU HD2 H 1.011 0.03 1 983 94 94 LEU HG H 1.478 0.03 1 984 94 94 LEU C C 178.436 0.3 1 985 94 94 LEU CA C 59.550 0.3 1 986 94 94 LEU CB C 40.724 0.3 1 987 94 94 LEU CD1 C 25.760 0.3 2 988 94 94 LEU CD2 C 25.760 0.3 1 989 94 94 LEU CG C 28.240 0.3 1 990 94 94 LEU N N 123.345 0.3 1 991 95 95 VAL H H 7.931 0.03 1 992 95 95 VAL HA H 3.206 0.03 1 993 95 95 VAL HB H 1.680 0.03 1 994 95 95 VAL HG1 H 0.690 0.03 2 995 95 95 VAL HG2 H 0.157 0.03 2 996 95 95 VAL C C 179.127 0.3 1 997 95 95 VAL CA C 65.980 0.3 1 998 95 95 VAL CB C 31.343 0.3 1 999 95 95 VAL CG1 C 23.150 0.3 2 1000 95 95 VAL CG2 C 23.430 0.3 2 1001 95 95 VAL N N 118.401 0.3 1 1002 96 96 MET H H 8.152 0.03 1 1003 96 96 MET HA H 4.352 0.03 1 1004 96 96 MET HB2 H 2.061 0.03 2 1005 96 96 MET HB3 H 2.061 0.03 2 1006 96 96 MET HG2 H 2.662 0.03 2 1007 96 96 MET HG3 H 2.662 0.03 2 1008 96 96 MET C C 177.953 0.3 1 1009 96 96 MET CA C 55.250 0.3 1 1010 96 96 MET CB C 30.420 0.3 1 1011 96 96 MET CG C 32.927 0.3 1 1012 96 96 MET N N 115.409 0.3 1 1013 97 97 GLY H H 7.738 0.03 1 1014 97 97 GLY HA2 H 4.634 0.03 2 1015 97 97 GLY HA3 H 3.484 0.03 2 1016 97 97 GLY C C 175.557 0.3 1 1017 97 97 GLY CA C 44.862 0.3 1 1018 97 97 GLY N N 108.036 0.3 1 1019 98 98 ILE H H 7.342 0.03 1 1020 98 98 ILE HA H 2.760 0.03 1 1021 98 98 ILE HB H 1.148 0.03 1 1022 98 98 ILE HD1 H 1.043 0.03 1 1023 98 98 ILE HG12 H 0.484 0.03 2 1024 98 98 ILE HG13 H 0.484 0.03 2 1025 98 98 ILE HG2 H -1.097 0.03 1 1026 98 98 ILE C C 175.001 0.3 1 1027 98 98 ILE CA C 65.690 0.3 1 1028 98 98 ILE CB C 38.000 0.3 1 1029 98 98 ILE CD1 C 16.530 0.3 1 1030 98 98 ILE CG1 C 28.350 0.3 1 1031 98 98 ILE CG2 C 16.410 0.3 1 1032 98 98 ILE N N 123.631 0.3 1 1033 99 99 HIS H H 7.977 0.03 1 1034 99 99 HIS HA H 3.579 0.03 1 1035 99 99 HIS HB2 H 2.777 0.03 2 1036 99 99 HIS HB3 H 2.871 0.03 2 1037 99 99 HIS HD2 H 6.962 0.03 1 1038 99 99 HIS C C 177.042 0.3 1 1039 99 99 HIS CA C 61.510 0.3 1 1040 99 99 HIS CB C 32.406 0.3 1 1041 99 99 HIS N N 116.598 0.3 1 1042 100 100 ASP H H 8.412 0.03 1 1043 100 100 ASP HA H 4.229 0.03 1 1044 100 100 ASP HB2 H 2.580 0.03 2 1045 100 100 ASP HB3 H 2.700 0.03 2 1046 100 100 ASP C C 175.286 0.3 1 1047 100 100 ASP CA C 56.240 0.3 1 1048 100 100 ASP CB C 41.654 0.3 1 1049 100 100 ASP N N 112.944 0.3 1 1050 101 101 VAL H H 7.450 0.03 1 1051 101 101 VAL HA H 4.188 0.03 1 1052 101 101 VAL HB H 2.498 0.03 1 1053 101 101 VAL HG1 H 1.011 0.03 2 1054 101 101 VAL HG2 H 1.000 0.03 2 1055 101 101 VAL C C 177.013 0.3 1 1056 101 101 VAL CA C 64.480 0.3 1 1057 101 101 VAL CB C 33.817 0.3 1 1058 101 101 VAL CG1 C 20.890 0.3 2 1059 101 101 VAL CG2 C 21.810 0.3 2 1060 101 101 VAL N N 114.944 0.3 1 1061 102 102 ILE H H 7.838 0.03 1 1062 102 102 ILE HA H 3.355 0.03 1 1063 102 102 ILE HB H 1.334 0.03 1 1064 102 102 ILE HD1 H 0.958 0.03 1 1065 102 102 ILE HG12 H 1.678 0.03 2 1066 102 102 ILE HG13 H 1.678 0.03 2 1067 102 102 ILE HG2 H 0.115 0.03 1 1068 102 102 ILE C C 176.792 0.3 1 1069 102 102 ILE CA C 65.980 0.3 1 1070 102 102 ILE CB C 36.935 0.3 1 1071 102 102 ILE CD1 C 13.300 0.3 1 1072 102 102 ILE CG1 C 28.860 0.3 1 1073 102 102 ILE CG2 C 16.280 0.3 1 1074 102 102 ILE N N 119.782 0.3 1 1075 103 103 HIS H H 8.479 0.03 1 1076 103 103 HIS HA H 3.062 0.03 1 1077 103 103 HIS HB2 H 2.183 0.03 2 1078 103 103 HIS HB3 H 1.820 0.03 2 1079 103 103 HIS HD1 H 10.743 0.03 1 1080 103 103 HIS C C 177.213 0.3 1 1081 103 103 HIS CA C 55.200 0.3 1 1082 103 103 HIS CB C 27.370 0.3 1 1083 103 103 HIS N N 115.901 0.3 1 1084 104 104 LEU H H 6.014 0.03 1 1085 104 104 LEU HA H 3.781 0.03 1 1086 104 104 LEU HB2 H 1.255 0.03 2 1087 104 104 LEU HB3 H 1.255 0.03 2 1088 104 104 LEU HD1 H 0.794 0.03 1 1089 104 104 LEU HD2 H 0.813 0.03 1 1090 104 104 LEU HG H 1.380 0.03 1 1091 104 104 LEU C C 179.831 0.3 1 1092 104 104 LEU CA C 58.543 0.3 1 1093 104 104 LEU CB C 41.210 0.3 1 1094 104 104 LEU CD1 C 24.110 0.3 2 1095 104 104 LEU CD2 C 24.970 0.3 1 1096 104 104 LEU CG C 27.140 0.3 1 1097 104 104 LEU N N 118.622 0.3 1 1098 105 105 GLU H H 7.454 0.03 1 1099 105 105 GLU HA H 4.093 0.03 1 1100 105 105 GLU HB2 H 2.210 0.03 2 1101 105 105 GLU HB3 H 2.136 0.03 2 1102 105 105 GLU HG2 H 2.390 0.03 2 1103 105 105 GLU HG3 H 2.390 0.03 2 1104 105 105 GLU C C 180.169 0.3 1 1105 105 105 GLU CA C 58.830 0.3 1 1106 105 105 GLU CB C 28.910 0.3 1 1107 105 105 GLU CG C 35.593 0.3 1 1108 105 105 GLU N N 120.521 0.3 1 1109 106 106 VAL H H 7.692 0.03 1 1110 106 106 VAL HA H 3.876 0.03 1 1111 106 106 VAL HB H 2.279 0.03 1 1112 106 106 VAL HG1 H 1.188 0.03 2 1113 106 106 VAL HG2 H 1.382 0.03 2 1114 106 106 VAL C C 176.51 0.3 1 1115 106 106 VAL CA C 66.890 0.3 1 1116 106 106 VAL CB C 31.040 0.3 1 1117 106 106 VAL CG1 C 22.300 0.3 2 1118 106 106 VAL CG2 C 25.890 0.3 2 1119 106 106 VAL N N 119.167 0.3 1 1120 107 107 ASN H H 7.463 0.03 1 1121 107 107 ASN HA H 4.541 0.03 1 1122 107 107 ASN HB2 H 2.740 0.03 2 1123 107 107 ASN HB3 H 2.840 0.03 2 1124 107 107 ASN C C 175.733 0.3 1 1125 107 107 ASN CA C 56.180 0.3 1 1126 107 107 ASN CB C 39.290 0.3 1 1127 107 107 ASN N N 116.723 0.3 1 1128 108 108 LYS H H 7.682 0.03 1 1129 108 108 LYS HA H 4.342 0.03 1 1130 108 108 LYS HB2 H 2.000 0.03 2 1131 108 108 LYS HB3 H 2.000 0.03 2 1132 108 108 LYS HD2 H 1.730 0.03 2 1133 108 108 LYS HD3 H 1.730 0.03 2 1134 108 108 LYS HE2 H 3.230 0.03 2 1135 108 108 LYS HE3 H 3.230 0.03 2 1136 108 108 LYS HG2 H 1.584 0.03 2 1137 108 108 LYS HG3 H 1.460 0.03 2 1138 108 108 LYS C C 177.863 0.3 1 1139 108 108 LYS CA C 57.920 0.3 1 1140 108 108 LYS CB C 32.871 0.3 1 1141 108 108 LYS CD C 29.550 0.3 1 1142 108 108 LYS CE C 42.450 0.3 1 1143 108 108 LYS CG C 25.330 0.3 1 1144 108 108 LYS N N 116.519 0.3 1 1145 109 109 LEU H H 7.794 0.03 1 1146 109 109 LEU HA H 4.226 0.03 1 1147 109 109 LEU HB2 H 1.882 0.03 2 1148 109 109 LEU HB3 H 1.358 0.03 2 1149 109 109 LEU HD1 H 0.979 0.03 1 1150 109 109 LEU HD2 H 0.883 0.03 1 1151 109 109 LEU HG H 1.808 0.03 1 1152 109 109 LEU C C 176.854 0.3 1 1153 109 109 LEU CA C 56.290 0.3 1 1154 109 109 LEU CB C 45.264 0.3 1 1155 109 109 LEU CD1 C 22.600 0.3 1 1156 109 109 LEU CD2 C 25.080 0.3 1 1157 109 109 LEU CG C 26.860 0.3 1 1158 109 109 LEU N N 119.281 0.3 1 1159 114 114 SER HA H 4.645 0.03 1 1160 114 114 SER HB2 H 3.869 0.03 2 1161 114 114 SER HB3 H 3.869 0.03 2 1162 115 115 LEU H H 7.973 0.03 1 1163 115 115 LEU HA H 4.276 0.03 1 1164 115 115 LEU HB2 H 1.130 0.03 2 1165 115 115 LEU HB3 H 1.130 0.03 2 1166 115 115 LEU HD1 H 0.087 0.03 2 1167 115 115 LEU HD2 H -1.375 0.03 2 1168 115 115 LEU HG H 0.879 0.03 1 1169 115 115 LEU CA C 51.322 0.3 1 1170 115 115 LEU CB C 42.941 0.3 1 1171 115 115 LEU CD1 C 25.940 0.3 2 1172 115 115 LEU CD2 C 20.910 0.3 2 1173 115 115 LEU CG C 26.420 0.3 1 1174 115 115 LEU N N 123.581 0.3 1 1175 117 117 HIS H H 8.500 0.03 1 1176 117 117 HIS HA H 4.415 0.03 1 1177 117 117 HIS HB2 H 2.984 0.03 2 1178 117 117 HIS HB3 H 2.984 0.03 2 1179 117 117 HIS HD2 H 7.568 0.03 1 1180 117 117 HIS HE1 H 7.686 0.03 1 1181 117 117 HIS C C 173.958 0.3 1 1182 117 117 HIS CA C 56.780 0.3 1 1183 117 117 HIS CB C 30.762 0.3 1 1184 117 117 HIS N N 120.887 0.3 1 1185 118 118 ILE H H 6.703 0.03 1 1186 118 118 ILE HA H 5.093 0.03 1 1187 118 118 ILE HB H 1.341 0.03 1 1188 118 118 ILE HG2 H 0.798 0.03 1 1189 118 118 ILE C C 173.781 0.3 1 1190 118 118 ILE CA C 59.430 0.3 1 1191 118 118 ILE CB C 42.274 0.3 1 1192 118 118 ILE CG2 C 17.530 0.3 1 1193 118 118 ILE N N 126.799 0.3 1 1194 119 119 ASN H H 8.410 0.03 1 1195 119 119 ASN HA H 4.751 0.03 1 1196 119 119 ASN HB2 H 2.498 0.03 2 1197 119 119 ASN HB3 H 2.498 0.03 2 1198 119 119 ASN HD21 H 7.693 0.03 2 1199 119 119 ASN HD22 H 6.763 0.03 2 1200 119 119 ASN C C 173.264 0.3 1 1201 119 119 ASN CA C 53.531 0.3 1 1202 119 119 ASN CB C 43.306 0.3 1 1203 119 119 ASN N N 123.301 0.3 1 1204 119 119 ASN ND2 N 112.107 0.3 1 1205 120 120 GLY H H 8.890 0.03 1 1206 120 120 GLY HA2 H 3.377 0.03 2 1207 120 120 GLY HA3 H 5.362 0.03 2 1208 120 120 GLY C C 171.98 0.3 1 1209 120 120 GLY CA C 44.474 0.3 1 1210 120 120 GLY N N 113.929 0.3 1 1211 121 121 GLN H H 8.630 0.03 1 1212 121 121 GLN HA H 4.581 0.03 1 1213 121 121 GLN HB2 H 1.960 0.03 2 1214 121 121 GLN HB3 H 2.059 0.03 2 1215 121 121 GLN HG2 H 2.324 0.03 2 1216 121 121 GLN HG3 H 2.324 0.03 2 1217 121 121 GLN C C 174.091 0.3 1 1218 121 121 GLN CA C 54.883 0.3 1 1219 121 121 GLN CB C 32.876 0.3 1 1220 121 121 GLN CG C 33.527 0.3 1 1221 121 121 GLN N N 120.929 0.3 1 1222 122 122 LEU H H 8.823 0.03 1 1223 122 122 LEU HA H 4.581 0.03 1 1224 122 122 LEU HB2 H 1.685 0.03 2 1225 122 122 LEU HB3 H 1.685 0.03 2 1226 122 122 LEU HD1 H 0.914 0.03 2 1227 122 122 LEU HD2 H 0.957 0.03 1 1228 122 122 LEU HG H 1.760 0.03 1 1229 122 122 LEU C C 176.678 0.3 1 1230 122 122 LEU CA C 55.460 0.3 1 1231 122 122 LEU CB C 42.195 0.3 1 1232 122 122 LEU CD1 C 24.670 0.3 2 1233 122 122 LEU CD2 C 24.920 0.3 1 1234 122 122 LEU CG C 27.380 0.3 1 1235 122 122 LEU N N 125.997 0.3 1 1236 123 123 LEU H H 8.643 0.03 1 1237 123 123 LEU HA H 4.839 0.03 1 1238 123 123 LEU HB2 H 1.710 0.03 2 1239 123 123 LEU HB3 H 1.710 0.03 2 1240 123 123 LEU HD1 H 0.930 0.03 2 1241 123 123 LEU HD2 H 0.894 0.03 2 1242 123 123 LEU HG H 1.671 0.03 1 1243 123 123 LEU C C 175.662 0.3 1 1244 123 123 LEU CA C 52.958 0.3 1 1245 123 123 LEU CB C 42.431 0.3 1 1246 123 123 LEU CD1 C 25.860 0.3 2 1247 123 123 LEU CD2 C 22.440 0.3 2 1248 123 123 LEU CG C 27.460 0.3 1 1249 123 123 LEU N N 126.730 0.3 1 1250 124 124 PRO HA H 4.495 0.03 1 1251 124 124 PRO HB2 H 2.448 0.03 2 1252 124 124 PRO HB3 H 1.851 0.03 2 1253 124 124 PRO HD2 H 3.416 0.03 2 1254 124 124 PRO HD3 H 3.416 0.03 2 1255 124 124 PRO HG2 H 2.056 0.03 2 1256 124 124 PRO HG3 H 2.056 0.03 2 1257 124 124 PRO C C 176.223 0.3 1 1258 124 124 PRO CA C 63.848 0.3 1 1259 124 124 PRO CB C 32.305 0.3 1 1260 124 124 PRO CD C 50.894 0.3 1 1261 124 124 PRO CG C 28.180 0.3 1 1262 125 125 ASN H H 8.498 0.03 1 1263 125 125 ASN HA H 4.456 0.03 1 1264 125 125 ASN HB2 H 2.912 0.03 2 1265 125 125 ASN HB3 H 3.001 0.03 2 1266 125 125 ASN HD21 H 7.573 0.03 2 1267 125 125 ASN HD22 H 6.784 0.03 2 1268 125 125 ASN C C 175.237 0.3 1 1269 125 125 ASN CA C 53.846 0.3 1 1270 125 125 ASN CB C 36.853 0.3 1 1271 125 125 ASN N N 113.941 0.3 1 1272 125 125 ASN ND2 N 112.092 0.3 1 1273 126 126 ASN H H 8.750 0.03 1 1274 126 126 ASN HA H 4.447 0.03 1 1275 126 126 ASN HB2 H 3.224 0.03 2 1276 126 126 ASN HB3 H 3.141 0.03 2 1277 126 126 ASN HD21 H 7.653 0.03 2 1278 126 126 ASN HD22 H 6.963 0.03 2 1279 126 126 ASN C C 174.062 0.3 1 1280 126 126 ASN CA C 54.806 0.3 1 1281 126 126 ASN CB C 37.449 0.3 1 1282 126 126 ASN N N 112.507 0.3 1 1283 126 126 ASN ND2 N 113.639 0.3 1 1284 127 127 GLN H H 6.985 0.03 1 1285 127 127 GLN HA H 5.460 0.03 1 1286 127 127 GLN HB2 H 2.003 0.03 2 1287 127 127 GLN HB3 H 1.861 0.03 2 1288 127 127 GLN HE21 H 6.637 0.03 4 1289 127 127 GLN HE22 H 7.481 0.03 4 1290 127 127 GLN HG2 H 2.182 0.03 2 1291 127 127 GLN HG3 H 2.532 0.03 2 1292 127 127 GLN C C 175.538 0.3 1 1293 127 127 GLN CA C 54.615 0.3 1 1294 127 127 GLN CB C 32.443 0.3 1 1295 127 127 GLN CG C 34.634 0.3 1 1296 127 127 GLN N N 114.643 0.3 1 1297 127 127 GLN NE2 N 109.637 0.3 1 1298 128 128 ILE H H 9.100 0.03 1 1299 128 128 ILE HA H 4.691 0.03 1 1300 128 128 ILE HB H 1.710 0.03 1 1301 128 128 ILE HD1 H 0.922 0.03 1 1302 128 128 ILE HG12 H 1.642 0.03 2 1303 128 128 ILE HG13 H 0.989 0.03 2 1304 128 128 ILE HG2 H 0.763 0.03 1 1305 128 128 ILE C C 174.679 0.3 1 1306 128 128 ILE CA C 60.550 0.3 1 1307 128 128 ILE CB C 42.828 0.3 1 1308 128 128 ILE CD1 C 15.670 0.3 1 1309 128 128 ILE CG1 C 27.570 0.3 1 1310 128 128 ILE CG2 C 17.480 0.3 1 1311 128 128 ILE N N 120.791 0.3 1 1312 129 129 ALA H H 9.248 0.03 1 1313 129 129 ALA HA H 5.046 0.03 1 1314 129 129 ALA HB H 1.408 0.03 1 1315 129 129 ALA C C 175.777 0.3 1 1316 129 129 ALA CA C 50.920 0.3 1 1317 129 129 ALA CB C 20.290 0.3 1 1318 129 129 ALA N N 129.463 0.3 1 1319 130 130 LEU H H 9.577 0.03 1 1320 130 130 LEU HA H 5.081 0.03 1 1321 130 130 LEU HB2 H 2.172 0.03 2 1322 130 130 LEU HB3 H 1.269 0.03 2 1323 130 130 LEU HD1 H 0.854 0.03 2 1324 130 130 LEU HD2 H 0.928 0.03 2 1325 130 130 LEU HG H 1.521 0.03 1 1326 130 130 LEU C C 173.42 0.3 1 1327 130 130 LEU CA C 54.049 0.3 1 1328 130 130 LEU CB C 45.331 0.3 1 1329 130 130 LEU CD1 C 26.270 0.3 2 1330 130 130 LEU CD2 C 25.870 0.3 2 1331 130 130 LEU CG C 27.830 0.3 1 1332 130 130 LEU N N 129.756 0.3 1 1333 131 131 ARG H H 9.044 0.03 1 1334 131 131 ARG HA H 5.299 0.03 1 1335 131 131 ARG HB2 H 1.784 0.03 2 1336 131 131 ARG HB3 H 1.647 0.03 2 1337 131 131 ARG HD2 H 2.888 0.03 2 1338 131 131 ARG HD3 H 2.888 0.03 2 1339 131 131 ARG HG2 H 1.458 0.03 2 1340 131 131 ARG HG3 H 1.580 0.03 2 1341 131 131 ARG C C 175.454 0.3 1 1342 131 131 ARG CA C 55.231 0.3 1 1343 131 131 ARG CB C 32.062 0.3 1 1344 131 131 ARG CD C 43.467 0.3 1 1345 131 131 ARG CG C 28.480 0.3 1 1346 131 131 ARG N N 128.682 0.3 1 1347 132 132 TYR H H 9.344 0.03 1 1348 132 132 TYR HA H 5.385 0.03 1 1349 132 132 TYR HB2 H 2.810 0.03 2 1350 132 132 TYR HB3 H 2.810 0.03 2 1351 132 132 TYR HD1 H 7.279 0.03 3 1352 132 132 TYR HD2 H 7.279 0.03 3 1353 132 132 TYR HE1 H 7.128 0.03 3 1354 132 132 TYR HE2 H 7.128 0.03 3 1355 132 132 TYR C C 174.182 0.3 1 1356 132 132 TYR CA C 56.869 0.3 1 1357 132 132 TYR CB C 43.121 0.3 1 1358 132 132 TYR N N 128.926 0.3 1 1359 133 133 SER H H 8.315 0.03 1 1360 133 133 SER HA H 4.722 0.03 1 1361 133 133 SER HB2 H 3.881 0.03 2 1362 133 133 SER HB3 H 3.803 0.03 2 1363 133 133 SER C C 172.97 0.3 1 1364 133 133 SER CA C 58.220 0.3 1 1365 133 133 SER CB C 65.430 0.3 1 1366 133 133 SER N N 119.683 0.3 1 1367 134 134 SER H H 6.642 0.03 1 1368 134 134 SER HA H 5.012 0.03 1 1369 134 134 SER HB2 H 4.189 0.03 2 1370 134 134 SER HB3 H 3.920 0.03 2 1371 134 134 SER C C 174.615 0.3 1 1372 134 134 SER CA C 54.955 0.3 1 1373 134 134 SER CB C 66.760 0.3 1 1374 134 134 SER N N 118.800 0.3 1 1375 135 135 PRO HA H 4.678 0.03 1 1376 135 135 PRO HB2 H 2.476 0.03 2 1377 135 135 PRO HB3 H 2.154 0.03 2 1378 135 135 PRO HD2 H 4.086 0.03 2 1379 135 135 PRO HD3 H 4.086 0.03 2 1380 135 135 PRO HG2 H 2.055 0.03 2 1381 135 135 PRO HG3 H 2.177 0.03 2 1382 135 135 PRO C C 178.274 0.3 1 1383 135 135 PRO CA C 64.050 0.3 1 1384 135 135 PRO CB C 32.112 0.3 1 1385 135 135 PRO CD C 51.546 0.3 1 1386 135 135 PRO CG C 27.380 0.3 1 1387 136 136 ARG H H 8.456 0.03 1 1388 136 136 ARG HA H 4.356 0.03 1 1389 136 136 ARG HB2 H 2.166 0.03 2 1390 136 136 ARG HB3 H 2.059 0.03 2 1391 136 136 ARG C C 176.379 0.3 1 1392 136 136 ARG CA C 58.040 0.3 1 1393 136 136 ARG CB C 30.670 0.3 1 1394 136 136 ARG N N 116.892 0.3 1 1395 137 137 ARG H H 7.986 0.03 1 1396 137 137 ARG HA H 4.539 0.03 1 1397 137 137 ARG HB2 H 1.869 0.03 2 1398 137 137 ARG HB3 H 1.869 0.03 2 1399 137 137 ARG C C 177.889 0.3 1 1400 137 137 ARG CA C 58.370 0.3 1 1401 137 137 ARG CB C 28.350 0.3 1 1402 137 137 ARG N N 112.467 0.3 1 1403 138 138 LEU H H 8.436 0.03 1 1404 138 138 LEU HA H 5.116 0.03 1 1405 138 138 LEU HB2 H 2.330 0.03 2 1406 138 138 LEU HB3 H 2.330 0.03 2 1407 138 138 LEU CA C 54.193 0.3 1 1408 138 138 LEU CB C 41.616 0.3 1 1409 138 138 LEU N N 121.779 0.3 1 1410 139 139 CYS H H 7.710 0.03 1 1411 139 139 CYS HA H 3.420 0.03 1 1412 139 139 CYS HB2 H 2.294 0.03 2 1413 139 139 CYS HB3 H 2.294 0.03 2 1414 139 139 CYS C C 178.775 0.3 1 1415 139 139 CYS CA C 61.330 0.3 1 1416 139 139 CYS CB C 31.685 0.3 1 1417 139 139 CYS N N 121.492 0.3 1 1418 140 140 PHE H H 8.470 0.03 1 1419 140 140 PHE HA H 4.605 0.03 1 1420 140 140 PHE HB2 H 3.278 0.03 2 1421 140 140 PHE HB3 H 2.963 0.03 2 1422 140 140 PHE HD1 H 7.477 0.03 3 1423 140 140 PHE HD2 H 7.477 0.03 3 1424 140 140 PHE HE1 H 7.366 0.03 3 1425 140 140 PHE HE2 H 7.366 0.03 3 1426 140 140 PHE C C 178.303 0.3 1 1427 140 140 PHE CA C 62.310 0.3 1 1428 140 140 PHE CB C 37.854 0.3 1 1429 140 140 PHE CD1 C 131.200 0.3 4 1430 140 140 PHE CE1 C 131.200 0.3 4 1431 140 140 PHE N N 121.612 0.3 1 1432 141 141 CYS H H 7.468 0.03 1 1433 141 141 CYS HA H 4.092 0.03 1 1434 141 141 CYS HB2 H 3.426 0.03 2 1435 141 141 CYS HB3 H 2.565 0.03 2 1436 141 141 CYS C C 176.301 0.3 1 1437 141 141 CYS CA C 62.150 0.3 1 1438 141 141 CYS CB C 27.410 0.3 1 1439 141 141 CYS N N 121.245 0.3 1 1440 142 142 ALA H H 7.938 0.03 1 1441 142 142 ALA HA H 4.559 0.03 1 1442 142 142 ALA HB H 1.820 0.03 1 1443 142 142 ALA C C 178.615 0.3 1 1444 142 142 ALA CA C 56.180 0.3 1 1445 142 142 ALA CB C 16.690 0.3 1 1446 142 142 ALA N N 120.758 0.3 1 1447 143 143 GLU H H 8.590 0.03 1 1448 143 143 GLU HA H 3.787 0.03 1 1449 143 143 GLU HB2 H 2.442 0.03 2 1450 143 143 GLU HB3 H 2.442 0.03 2 1451 143 143 GLU HG2 H 2.223 0.03 2 1452 143 143 GLU HG3 H 2.510 0.03 2 1453 143 143 GLU C C 178.407 0.3 1 1454 143 143 GLU CA C 61.960 0.3 1 1455 143 143 GLU CB C 30.850 0.3 1 1456 143 143 GLU CG C 38.120 0.3 1 1457 143 143 GLU N N 116.365 0.3 1 1458 144 144 GLY H H 7.858 0.03 1 1459 144 144 GLY HA2 H 4.699 0.03 2 1460 144 144 GLY HA3 H 4.008 0.03 2 1461 144 144 GLY C C 175.612 0.3 1 1462 144 144 GLY CA C 48.758 0.3 1 1463 144 144 GLY N N 104.278 0.3 1 1464 145 145 LEU H H 8.643 0.03 1 1465 145 145 LEU HA H 3.548 0.03 1 1466 145 145 LEU HB2 H 0.758 0.03 2 1467 145 145 LEU HB3 H 1.802 0.03 2 1468 145 145 LEU HD1 H -2.110 0.03 2 1469 145 145 LEU HD2 H -1.290 0.03 2 1470 145 145 LEU HG H 0.529 0.03 1 1471 145 145 LEU C C 179.198 0.3 1 1472 145 145 LEU CA C 58.890 0.3 1 1473 145 145 LEU CB C 42.565 0.3 1 1474 145 145 LEU CD1 C 25.080 0.3 2 1475 145 145 LEU CD2 C 23.940 0.3 2 1476 145 145 LEU CG C 26.570 0.3 1 1477 145 145 LEU N N 124.825 0.3 1 1478 146 146 LEU H H 8.194 0.03 1 1479 146 146 LEU HA H 4.161 0.03 1 1480 146 146 LEU HB2 H 2.342 0.03 2 1481 146 146 LEU HB3 H 2.342 0.03 2 1482 146 146 LEU HD1 H 0.962 0.03 2 1483 146 146 LEU HD2 H 1.074 0.03 1 1484 146 146 LEU HG H 2.246 0.03 1 1485 146 146 LEU C C 179.616 0.3 1 1486 146 146 LEU CA C 59.090 0.3 1 1487 146 146 LEU CB C 42.377 0.3 1 1488 146 146 LEU CD1 C 27.090 0.3 2 1489 146 146 LEU CD2 C 24.820 0.3 1 1490 146 146 LEU CG C 27.710 0.3 1 1491 146 146 LEU N N 119.213 0.3 1 1492 147 147 PHE H H 8.345 0.03 1 1493 147 147 PHE HA H 4.311 0.03 1 1494 147 147 PHE HB2 H 3.158 0.03 2 1495 147 147 PHE HB3 H 3.158 0.03 2 1496 147 147 PHE HD1 H 7.416 0.03 3 1497 147 147 PHE HD2 H 7.416 0.03 3 1498 147 147 PHE HE1 H 7.549 0.03 3 1499 147 147 PHE HE2 H 7.549 0.03 3 1500 147 147 PHE C C 180.58 0.3 1 1501 147 147 PHE CA C 63.160 0.3 1 1502 147 147 PHE CB C 38.474 0.3 1 1503 147 147 PHE CD1 C 131.839 0.3 4 1504 147 147 PHE CE1 C 131.839 0.3 4 1505 147 147 PHE N N 118.764 0.3 1 1506 148 148 GLY H H 9.190 0.03 1 1507 148 148 GLY HA2 H 3.684 0.03 2 1508 148 148 GLY HA3 H 3.974 0.03 2 1509 148 148 GLY C C 175.753 0.3 1 1510 148 148 GLY CA C 47.448 0.3 1 1511 148 148 GLY N N 110.437 0.3 1 1512 149 149 ALA H H 8.745 0.03 1 1513 149 149 ALA HA H 3.103 0.03 1 1514 149 149 ALA HB H 1.419 0.03 1 1515 149 149 ALA C C 179.041 0.3 1 1516 149 149 ALA CA C 54.657 0.3 1 1517 149 149 ALA CB C 18.370 0.3 1 1518 149 149 ALA N N 128.731 0.3 1 1519 150 150 ALA H H 8.685 0.03 1 1520 150 150 ALA HA H 3.789 0.03 1 1521 150 150 ALA HB H 1.329 0.03 1 1522 150 150 ALA C C 180.306 0.3 1 1523 150 150 ALA CA C 56.370 0.3 1 1524 150 150 ALA CB C 17.140 0.3 1 1525 150 150 ALA N N 121.891 0.3 1 1526 151 151 GLN H H 8.077 0.03 1 1527 151 151 GLN HA H 4.200 0.03 1 1528 151 151 GLN HB2 H 2.424 0.03 2 1529 151 151 GLN HB3 H 2.352 0.03 2 1530 151 151 GLN HE21 H 7.649 0.03 4 1531 151 151 GLN HE22 H 7.649 0.03 4 1532 151 151 GLN HG2 H 2.668 0.03 2 1533 151 151 GLN HG3 H 2.497 0.03 2 1534 151 151 GLN C C 179.855 0.3 1 1535 151 151 GLN CA C 59.120 0.3 1 1536 151 151 GLN CB C 28.310 0.3 1 1537 151 151 GLN CG C 34.060 0.3 1 1538 151 151 GLN N N 118.685 0.3 1 1539 151 151 GLN NE2 N 113.870 0.3 1 1540 152 152 HIS H H 8.058 0.03 1 1541 152 152 HIS HA H 4.200 0.03 1 1542 152 152 HIS HB2 H 3.179 0.03 2 1543 152 152 HIS HB3 H 3.466 0.03 2 1544 152 152 HIS C C 176.542 0.3 1 1545 152 152 HIS CA C 60.030 0.3 1 1546 152 152 HIS CB C 31.380 0.3 1 1547 152 152 HIS N N 121.800 0.3 1 1548 153 153 PHE H H 7.665 0.03 1 1549 153 153 PHE HA H 4.601 0.03 1 1550 153 153 PHE HB2 H 3.987 0.03 2 1551 153 153 PHE HB3 H 2.756 0.03 2 1552 153 153 PHE HD1 H 7.740 0.03 3 1553 153 153 PHE HD2 H 7.740 0.03 3 1554 153 153 PHE HE1 H 7.800 0.03 3 1555 153 153 PHE HE2 H 7.800 0.03 3 1556 153 153 PHE HZ H 7.050 0.03 1 1557 153 153 PHE C C 174.047 0.3 1 1558 153 153 PHE CA C 58.930 0.3 1 1559 153 153 PHE CB C 40.237 0.3 1 1560 153 153 PHE CD1 C 132.176 0.3 4 1561 153 153 PHE CE1 C 132.180 0.3 4 1562 153 153 PHE N N 113.815 0.3 1 1563 154 154 GLN H H 8.108 0.03 1 1564 154 154 GLN HA H 3.901 0.03 1 1565 154 154 GLN HB2 H 2.279 0.03 2 1566 154 154 GLN HB3 H 2.350 0.03 2 1567 154 154 GLN HG2 H 2.340 0.03 2 1568 154 154 GLN HG3 H 2.340 0.03 2 1569 154 154 GLN C C 174.235 0.3 1 1570 154 154 GLN CA C 57.190 0.3 1 1571 154 154 GLN CB C 26.290 0.3 1 1572 154 154 GLN CG C 34.383 0.3 1 1573 154 154 GLN N N 117.331 0.3 1 1574 155 155 GLN H H 8.547 0.03 1 1575 155 155 GLN HA H 4.553 0.03 1 1576 155 155 GLN HB2 H 1.700 0.03 2 1577 155 155 GLN HB3 H 1.893 0.03 2 1578 155 155 GLN HE21 H 7.897 0.03 2 1579 155 155 GLN HE22 H 7.321 0.03 2 1580 155 155 GLN HG2 H 1.770 0.03 2 1581 155 155 GLN HG3 H 1.770 0.03 2 1582 155 155 GLN C C 174.704 0.3 1 1583 155 155 GLN CA C 53.306 0.3 1 1584 155 155 GLN CB C 31.738 0.3 1 1585 155 155 GLN CG C 34.473 0.3 1 1586 155 155 GLN N N 119.252 0.3 1 1587 155 155 GLN NE2 N 117.368 0.3 1 1588 156 156 LYS H H 8.966 0.03 1 1589 156 156 LYS HA H 4.515 0.03 1 1590 156 156 LYS HB2 H 1.839 0.03 2 1591 156 156 LYS HB3 H 1.839 0.03 2 1592 156 156 LYS HD2 H 1.695 0.03 2 1593 156 156 LYS HD3 H 1.695 0.03 2 1594 156 156 LYS HE2 H 3.009 0.03 2 1595 156 156 LYS HE3 H 3.009 0.03 2 1596 156 156 LYS HG2 H 1.410 0.03 2 1597 156 156 LYS HG3 H 1.537 0.03 2 1598 156 156 LYS C C 177.225 0.3 1 1599 156 156 LYS CA C 56.740 0.3 1 1600 156 156 LYS CB C 32.586 0.3 1 1601 156 156 LYS CD C 29.420 0.3 1 1602 156 156 LYS CE C 42.192 0.3 1 1603 156 156 LYS CG C 25.280 0.3 1 1604 156 156 LYS N N 128.585 0.3 1 1605 157 157 ILE H H 8.432 0.03 1 1606 157 157 ILE HA H 5.535 0.03 1 1607 157 157 ILE HB H 1.595 0.03 1 1608 157 157 ILE HD1 H 0.213 0.03 1 1609 157 157 ILE HG12 H 1.047 0.03 2 1610 157 157 ILE HG13 H 0.694 0.03 2 1611 157 157 ILE HG2 H 0.325 0.03 1 1612 157 157 ILE C C 174.923 0.3 1 1613 157 157 ILE CA C 59.320 0.3 1 1614 157 157 ILE CB C 44.170 0.3 1 1615 157 157 ILE CD1 C 14.230 0.3 1 1616 157 157 ILE CG1 C 24.850 0.3 1 1617 157 157 ILE CG2 C 18.310 0.3 1 1618 157 157 ILE N N 117.611 0.3 1 1619 158 158 GLN H H 8.419 0.03 1 1620 158 158 GLN HA H 4.784 0.03 1 1621 158 158 GLN HB2 H 2.142 0.03 2 1622 158 158 GLN HB3 H 1.991 0.03 2 1623 158 158 GLN HG2 H 2.417 0.03 2 1624 158 158 GLN HG3 H 2.417 0.03 2 1625 158 158 GLN C C 174.532 0.3 1 1626 158 158 GLN CA C 55.336 0.3 1 1627 158 158 GLN CB C 32.940 0.3 1 1628 158 158 GLN CG C 33.874 0.3 1 1629 158 158 GLN N N 118.012 0.3 1 1630 159 159 ILE H H 9.045 0.03 1 1631 159 159 ILE HA H 5.160 0.03 1 1632 159 159 ILE HB H 1.766 0.03 1 1633 159 159 ILE HD1 H 0.520 0.03 1 1634 159 159 ILE HG12 H 0.765 0.03 2 1635 159 159 ILE HG13 H 1.334 0.03 2 1636 159 159 ILE HG2 H 0.770 0.03 1 1637 159 159 ILE C C 176.176 0.3 1 1638 159 159 ILE CA C 61.110 0.3 1 1639 159 159 ILE CB C 41.500 0.3 1 1640 159 159 ILE CD1 C 14.790 0.3 1 1641 159 159 ILE CG1 C 28.270 0.3 1 1642 159 159 ILE CG2 C 17.800 0.3 1 1643 159 159 ILE N N 122.248 0.3 1 1644 160 160 SER H H 9.318 0.03 1 1645 160 160 SER HA H 4.924 0.03 1 1646 160 160 SER HB2 H 4.037 0.03 2 1647 160 160 SER HB3 H 3.980 0.03 2 1648 160 160 SER C C 172.998 0.3 1 1649 160 160 SER CA C 57.420 0.3 1 1650 160 160 SER CB C 64.650 0.3 1 1651 160 160 SER N N 124.833 0.3 1 1652 161 161 HIS H H 9.409 0.03 1 1653 161 161 HIS HA H 5.614 0.03 1 1654 161 161 HIS HB2 H 3.483 0.03 2 1655 161 161 HIS HB3 H 2.733 0.03 2 1656 161 161 HIS HD2 H 6.851 0.03 1 1657 161 161 HIS C C 174.501 0.3 1 1658 161 161 HIS CA C 53.080 0.3 1 1659 161 161 HIS CB C 31.588 0.3 1 1660 161 161 HIS CD2 C 124.526 0.3 1 1661 161 161 HIS N N 131.465 0.3 1 1662 162 162 ASP H H 8.774 0.03 1 1663 162 162 ASP HA H 4.708 0.03 1 1664 162 162 ASP HB2 H 2.874 0.03 2 1665 162 162 ASP HB3 H 2.629 0.03 2 1666 162 162 ASP C C 177.037 0.3 1 1667 162 162 ASP CA C 56.870 0.3 1 1668 162 162 ASP CB C 42.507 0.3 1 1669 162 162 ASP N N 121.621 0.3 1 1670 163 163 THR H H 7.913 0.03 1 1671 163 163 THR HA H 4.374 0.03 1 1672 163 163 THR HB H 3.913 0.03 1 1673 163 163 THR HG2 H 0.963 0.03 1 1674 163 163 THR C C 173.577 0.3 1 1675 163 163 THR CA C 63.170 0.3 1 1676 163 163 THR CB C 70.400 0.3 1 1677 163 163 THR CG2 C 21.250 0.3 1 1678 163 163 THR N N 117.891 0.3 1 1679 164 164 CYS H H 8.882 0.03 1 1680 164 164 CYS HA H 6.314 0.03 1 1681 164 164 CYS HB2 H 2.938 0.03 2 1682 164 164 CYS HB3 H 2.810 0.03 2 1683 164 164 CYS C C 176.165 0.3 1 1684 164 164 CYS CA C 56.380 0.3 1 1685 164 164 CYS CB C 32.755 0.3 1 1686 164 164 CYS N N 128.829 0.3 1 1687 165 165 MET H H 10.194 0.03 1 1688 165 165 MET HA H 4.720 0.03 1 1689 165 165 MET HB2 H 2.153 0.03 2 1690 165 165 MET HB3 H 1.938 0.03 2 1691 165 165 MET C C 180.262 0.3 1 1692 165 165 MET CA C 58.820 0.3 1 1693 165 165 MET CB C 34.600 0.3 1 1694 165 165 MET CG C 33.035 0.3 1 1695 165 165 MET N N 137.322 0.3 1 1696 166 166 HIS H H 10.352 0.03 1 1697 166 166 HIS HA H 4.584 0.03 1 1698 166 166 HIS HB2 H 3.265 0.03 2 1699 166 166 HIS HB3 H 3.688 0.03 2 1700 166 166 HIS HD1 H 6.982 0.03 1 1701 166 166 HIS C C 177.953 0.3 1 1702 166 166 HIS CA C 59.420 0.3 1 1703 166 166 HIS CB C 30.790 0.3 1 1704 166 166 HIS N N 121.459 0.3 1 1705 167 167 THR H H 7.882 0.03 1 1706 167 167 THR HA H 4.795 0.03 1 1707 167 167 THR HB H 4.789 0.03 1 1708 167 167 THR HG2 H 1.263 0.03 1 1709 167 167 THR C C 175.299 0.3 1 1710 167 167 THR CA C 60.650 0.3 1 1711 167 167 THR CB C 68.750 0.3 1 1712 167 167 THR CG2 C 21.960 0.3 1 1713 167 167 THR N N 107.988 0.3 1 1714 168 168 GLY H H 7.547 0.03 1 1715 168 168 GLY HA2 H 4.591 0.03 2 1716 168 168 GLY HA3 H 3.757 0.03 2 1717 168 168 GLY C C 174.501 0.3 1 1718 168 168 GLY CA C 45.691 0.3 1 1719 168 168 GLY N N 107.207 0.3 1 1720 169 169 ALA H H 7.523 0.03 1 1721 169 169 ALA HA H 4.620 0.03 1 1722 169 169 ALA HB H 1.428 0.03 1 1723 169 169 ALA C C 177.021 0.3 1 1724 169 169 ALA CA C 52.035 0.3 1 1725 169 169 ALA CB C 21.110 0.3 1 1726 169 169 ALA N N 123.452 0.3 1 1727 170 170 ASP H H 8.592 0.03 1 1728 170 170 ASP HA H 4.640 0.03 1 1729 170 170 ASP HB2 H 3.118 0.03 2 1730 170 170 ASP HB3 H 3.118 0.03 2 1731 170 170 ASP C C 174.979 0.3 1 1732 170 170 ASP CA C 53.972 0.3 1 1733 170 170 ASP CB C 40.412 0.3 1 1734 170 170 ASP N N 117.204 0.3 1 1735 171 171 HIS H H 7.709 0.03 1 1736 171 171 HIS HA H 4.999 0.03 1 1737 171 171 HIS HB2 H 3.148 0.03 2 1738 171 171 HIS HB3 H 3.091 0.03 2 1739 171 171 HIS HD2 H 7.542 0.03 1 1740 171 171 HIS C C 171.166 0.3 1 1741 171 171 HIS CA C 54.905 0.3 1 1742 171 171 HIS CB C 30.560 0.3 1 1743 171 171 HIS N N 116.103 0.3 1 1744 172 172 CYS H H 9.681 0.03 1 1745 172 172 CYS HA H 4.997 0.03 1 1746 172 172 CYS HB2 H 3.190 0.03 2 1747 172 172 CYS HB3 H 2.957 0.03 2 1748 172 172 CYS C C 175.863 0.3 1 1749 172 172 CYS CA C 58.100 0.3 1 1750 172 172 CYS CB C 33.166 0.3 1 1751 172 172 CYS N N 115.471 0.3 1 1752 173 173 MET H H 8.039 0.03 1 1753 173 173 MET HA H 5.546 0.03 1 1754 173 173 MET HB2 H 2.007 0.03 2 1755 173 173 MET HB3 H 2.216 0.03 2 1756 173 173 MET HG2 H 2.396 0.03 2 1757 173 173 MET HG3 H 2.775 0.03 2 1758 173 173 MET C C 173.984 0.3 1 1759 173 173 MET CA C 53.259 0.3 1 1760 173 173 MET CB C 33.271 0.3 1 1761 173 173 MET CG C 31.663 0.3 1 1762 173 173 MET N N 121.627 0.3 1 1763 174 174 LEU H H 9.415 0.03 1 1764 174 174 LEU HA H 5.141 0.03 1 1765 174 174 LEU HB2 H 1.201 0.03 2 1766 174 174 LEU HB3 H 1.965 0.03 2 1767 174 174 LEU HD1 H 0.506 0.03 2 1768 174 174 LEU HD2 H 0.419 0.03 2 1769 174 174 LEU HG H 1.201 0.03 1 1770 174 174 LEU C C 175.237 0.3 1 1771 174 174 LEU CA C 54.477 0.3 1 1772 174 174 LEU CB C 41.941 0.3 1 1773 174 174 LEU CD1 C 24.680 0.3 2 1774 174 174 LEU CD2 C 25.350 0.3 2 1775 174 174 LEU CG C 29.220 0.3 1 1776 174 174 LEU N N 130.293 0.3 1 1777 175 175 ILE H H 8.977 0.03 1 1778 175 175 ILE HA H 4.951 0.03 1 1779 175 175 ILE HB H 2.139 0.03 1 1780 175 175 ILE HD1 H 0.842 0.03 1 1781 175 175 ILE HG12 H 1.526 0.03 2 1782 175 175 ILE HG13 H 1.296 0.03 2 1783 175 175 ILE HG2 H 0.792 0.03 1 1784 175 175 ILE C C 176.223 0.3 1 1785 175 175 ILE CA C 59.260 0.3 1 1786 175 175 ILE CB C 36.801 0.3 1 1787 175 175 ILE CD1 C 11.270 0.3 1 1788 175 175 ILE CG1 C 27.110 0.3 1 1789 175 175 ILE CG2 C 17.450 0.3 1 1790 175 175 ILE N N 123.388 0.3 1 1791 176 176 ILE H H 9.835 0.03 1 1792 176 176 ILE HA H 4.701 0.03 1 1793 176 176 ILE HB H 2.062 0.03 1 1794 176 176 ILE HD1 H 1.020 0.03 1 1795 176 176 ILE HG12 H 1.787 0.03 2 1796 176 176 ILE HG13 H 1.787 0.03 2 1797 176 176 ILE HG2 H 1.019 0.03 1 1798 176 176 ILE C C 174.704 0.3 1 1799 176 176 ILE CA C 60.780 0.3 1 1800 176 176 ILE CB C 40.335 0.3 1 1801 176 176 ILE CD1 C 16.850 0.3 1 1802 176 176 ILE CG1 C 28.080 0.3 1 1803 176 176 ILE CG2 C 19.350 0.3 1 1804 176 176 ILE N N 130.684 0.3 1 1805 177 177 GLU H H 9.260 0.03 1 1806 177 177 GLU HA H 4.927 0.03 1 1807 177 177 GLU HB2 H 1.944 0.03 2 1808 177 177 GLU HB3 H 2.067 0.03 2 1809 177 177 GLU HG2 H 2.278 0.03 2 1810 177 177 GLU HG3 H 2.100 0.03 2 1811 177 177 GLU C C 175.925 0.3 1 1812 177 177 GLU CA C 54.883 0.3 1 1813 177 177 GLU CB C 32.706 0.3 1 1814 177 177 GLU CG C 36.765 0.3 1 1815 177 177 GLU N N 127.365 0.3 1 1816 178 178 LEU H H 8.799 0.03 1 1817 178 178 LEU HA H 4.530 0.03 1 1818 178 178 LEU HB2 H 1.601 0.03 2 1819 178 178 LEU HB3 H 1.832 0.03 2 1820 178 178 LEU HD1 H 0.958 0.03 2 1821 178 178 LEU HD2 H 0.887 0.03 2 1822 178 178 LEU HG H 1.600 0.03 1 1823 178 178 LEU C C 176.52 0.3 1 1824 178 178 LEU CA C 56.130 0.3 1 1825 178 178 LEU CB C 41.431 0.3 1 1826 178 178 LEU CD1 C 24.920 0.3 2 1827 178 178 LEU CD2 C 25.500 0.3 2 1828 178 178 LEU CG C 29.520 0.3 1 1829 178 178 LEU N N 128.292 0.3 1 1830 179 179 GLN H H 8.159 0.03 1 1831 179 179 GLN HA H 4.570 0.03 1 1832 179 179 GLN HB2 H 2.053 0.03 2 1833 179 179 GLN HB3 H 1.755 0.03 2 1834 179 179 GLN HE21 H 7.899 0.03 4 1835 179 179 GLN HE22 H 7.327 0.03 4 1836 179 179 GLN HG2 H 2.206 0.03 2 1837 179 179 GLN HG3 H 2.206 0.03 2 1838 179 179 GLN C C 175.017 0.3 1 1839 179 179 GLN CA C 54.883 0.3 1 1840 179 179 GLN CB C 30.390 0.3 1 1841 179 179 GLN CG C 33.917 0.3 1 1842 179 179 GLN N N 122.574 0.3 1 1843 179 179 GLN NE2 N 117.505 0.3 1 1844 180 180 ASN H H 8.608 0.03 1 1845 180 180 ASN HA H 4.889 0.03 1 1846 180 180 ASN HB2 H 2.944 0.03 2 1847 180 180 ASN HB3 H 2.720 0.03 2 1848 180 180 ASN C C 174.319 0.3 1 1849 180 180 ASN CA C 53.409 0.3 1 1850 180 180 ASN CB C 40.185 0.3 1 1851 180 180 ASN N N 121.274 0.3 1 1852 181 181 ASP H H 8.161 0.03 1 1853 181 181 ASP HA H 4.413 0.03 1 1854 181 181 ASP HB2 H 2.703 0.03 2 1855 181 181 ASP HB3 H 2.608 0.03 2 1856 181 181 ASP C C 181.13 0.3 1 1857 181 181 ASP CA C 56.050 0.3 1 1858 181 181 ASP CB C 42.431 0.3 1 1859 181 181 ASP N N 126.017 0.3 1 stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D HNHA' '3D HBHA(CO)NH' '3D HN(CA)CO' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '2D 13C-filtered [F1,F2] NOESY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PROTOPORPHYRIN IX CONTAINING FE' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 HEM HMA1 H 3.662 0.03 . 2 . 1 HEM HHD H 9.710 0.03 . 3 . 1 HEM HBA1 H 3.670 0.03 . 4 . 1 HEM HHC H 9.575 0.03 . 5 . 1 HEM HBC1 H 5.990 0.03 . 6 . 1 HEM HMC3 H 3.180 0.03 . 7 . 1 HEM HAD2 H 3.347 0.03 . 8 . 1 HEM HAB H 8.240 0.03 . 9 . 1 HEM HAC H 8.015 0.03 . 10 . 1 HEM HMD1 H 2.910 0.03 . 11 . 1 HEM HMC2 H 3.180 0.03 . 12 . 1 HEM HHB H 9.650 0.03 . 13 . 1 HEM HBC2 H 5.680 0.03 . 14 . 1 HEM HBB1 H 5.799 0.03 . 15 . 1 HEM HMA3 H 3.662 0.03 . 16 . 1 HEM HHA H 9.643 0.03 . 17 . 1 HEM HBB2 H 5.520 0.03 . 18 . 1 HEM HMD2 H 2.910 0.03 . 19 . 1 HEM HAD1 H 3.347 0.03 . 20 . 1 HEM HMD3 H 2.910 0.03 . 21 . 1 HEM HMC1 H 3.180 0.03 . 22 . 1 HEM HMA2 H 3.662 0.03 . stop_ save_