data_16278 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the H103G mutant SO2144 H-NOX domain from Shewanella oneidensis in the Fe(II)CO ligation state ; _BMRB_accession_number 16278 _BMRB_flat_file_name bmr16278.str _Entry_type new _Submission_date 2009-05-06 _Accession_date 2009-05-06 _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 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 943 "13C chemical shifts" 502 "15N chemical shifts" 167 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-06 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 16276 'SO2144 H-NOX domain in the Fe(II)CO ligation state' stop_ 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 HEM $HEM IMD $IMD 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 20453.637 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 181 _Mol_residue_sequence ; MKGIIFNVLEDMVVAQCGMS VWNELLEKHAPKDRVYVSAK SYAESELFSIVQDVAQRLNM PIQDVVKAFGQFLFNGLASR HTDVVDKFDDFTSLVMGIHD VIGLEVNKLYHEPSLPHING 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 GLY 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 16276 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 99.45 99.45 6.44e-130 PDB 2KIL "Nmr Structure Of The H103g Mutant So2144 H-Nox Domain From Shewanella Oneidensis In The Fe(Ii)co Ligation State" 100.00 181 100.00 100.00 3.75e-131 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 97.79 97.79 2.07e-127 PDB 4U9B "Crystal Structure Of An H-nox Protein From S. Oneidensis In The Fe(ii)no Ligation State" 100.00 187 99.45 99.45 7.35e-130 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 97.79 97.79 2.07e-127 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 97.79 97.79 2.07e-127 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 97.79 97.79 2.07e-127 GB AAN55189 "NO-binding heme-dependent sensor protein [Shewanella oneidensis MR-1]" 100.00 181 99.45 99.45 6.44e-130 REF NP_717745 "NO-binding heme-dependent sensor protein [Shewanella oneidensis MR-1]" 100.00 181 99.45 99.45 6.44e-130 REF WP_011072197 "hypothetical protein [Shewanella oneidensis]" 100.00 181 99.45 99.45 6.44e-130 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 FE FE FE . 0 . ? CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? NA NA N . 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 . ? NB NB N . 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 . ? NC NC N . 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 . ? ND ND N . 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 . ? 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 . ? HAA1 HAA1 H . 0 . ? HAA2 HAA2 H . 0 . ? HBA1 HBA1 H . 0 . ? HBA2 HBA2 H . 0 . ? H2A H2A H . 0 . ? HMB1 HMB1 H . 0 . ? HMB2 HMB2 H . 0 . ? HMB3 HMB3 H . 0 . ? HAB HAB H . 0 . ? HBB1 HBB1 H . 0 . ? HBB2 HBB2 H . 0 . ? HMC1 HMC1 H . 0 . ? HMC2 HMC2 H . 0 . ? HMC3 HMC3 H . 0 . ? HAC HAC H . 0 . ? HBC1 HBC1 H . 0 . ? HBC2 HBC2 H . 0 . ? HMD1 HMD1 H . 0 . ? HMD2 HMD2 H . 0 . ? HMD3 HMD3 H . 0 . ? HAD1 HAD1 H . 0 . ? HAD2 HAD2 H . 0 . ? HBD1 HBD1 H . 0 . ? HBD2 HBD2 H . 0 . ? H2D H2D 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 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_ save_IMD _Saveframe_category ligand _Mol_type non-polymer _Name_common "IMD (IMIDAZOLE)" _BMRB_code . _PDB_code IMD _Molecular_mass 69.085 _Mol_charge 1 _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 19:32:56 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 0 . ? C2 C2 C . 0 . ? N3 N3 N . 1 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? HN1 HN1 H . 0 . ? H2 H2 H . 0 . ? HN3 HN3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 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 N1 C2 ? ? SING N1 C5 ? ? SING N1 HN1 ? ? DOUB C2 N3 ? ? SING C2 H2 ? ? SING N3 C4 ? ? SING N3 HN3 ? ? DOUB C4 C5 ? ? SING C4 H4 ? ? SING C5 H5 ? ? 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 $IMD 'obtained from a vendor' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50mM K3PO4, 5 mM DTT, 10 mM imidazole, 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' imidazole 10 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '50mM K3PO4, 5 mM DTT, 10 mM imidazole, 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' imidazole 10 mM . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '50mM K3PO4, 5 mM DTT, 10 mM imidazole, 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' imidazole 10 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XPLOR-NIH _Saveframe_category software _Name XPLOR-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_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-15N_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_13 _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 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCO' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '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 9.704 0.03 1 2 3 3 GLY HA2 H 3.987 0.03 2 3 3 3 GLY HA3 H 4.771 0.03 2 4 3 3 GLY CA C 48.239 0.3 1 5 3 3 GLY N N 109.184 0.3 1 6 4 4 ILE H H 8.611 0.03 1 7 4 4 ILE HA H 4.404 0.03 1 8 4 4 ILE HB H 2.17 0.03 1 9 4 4 ILE HD1 H 0.934 0.03 1 10 4 4 ILE HG12 H 1.124 0.03 2 11 4 4 ILE HG13 H 1.334 0.03 2 12 4 4 ILE HG2 H 0.78 0.03 1 13 4 4 ILE CA C 60.707 0.3 1 14 4 4 ILE CB C 37.557 0.3 1 15 4 4 ILE CD1 C 14.637 0.3 1 16 4 4 ILE CG1 C 29.077 0.3 1 17 4 4 ILE CG2 C 17.117 0.3 1 18 4 4 ILE N N 120.105 0.3 1 19 5 5 ILE H H 7.478 0.03 1 20 5 5 ILE HA H 3.17 0.03 1 21 5 5 ILE HB H 1.994 0.03 1 22 5 5 ILE HD1 H -0.32 0.03 1 23 5 5 ILE HG12 H 1.611 0.03 2 24 5 5 ILE HG13 H 1.611 0.03 2 25 5 5 ILE HG2 H 0.56 0.03 1 26 5 5 ILE CA C 61.927 0.3 1 27 5 5 ILE CB C 34.976 0.3 1 28 5 5 ILE CD1 C 6.982 0.3 1 29 5 5 ILE CG1 C 27.237 0.3 1 30 5 5 ILE CG2 C 17.157 0.3 1 31 5 5 ILE N N 120.468 0.3 1 32 6 6 PHE H H 6.884 0.03 1 33 6 6 PHE HA H 3.604 0.03 1 34 6 6 PHE HB2 H 2.667 0.03 2 35 6 6 PHE HB3 H 1.96 0.03 2 36 6 6 PHE HD1 H 6.649 0.03 3 37 6 6 PHE HD2 H 6.649 0.03 3 38 6 6 PHE CA C 60.767 0.3 1 39 6 6 PHE CB C 38.747 0.3 1 40 6 6 PHE N N 116.757 0.3 1 41 7 7 ASN H H 8.646 0.03 1 42 7 7 ASN HA H 4.54 0.03 1 43 7 7 ASN HB2 H 2.814 0.03 2 44 7 7 ASN HB3 H 2.814 0.03 2 45 7 7 ASN CA C 55.527 0.3 1 46 7 7 ASN CB C 38.369 0.3 1 47 7 7 ASN N N 120.397 0.3 1 48 8 8 VAL H H 7.772 0.03 1 49 8 8 VAL HA H 3.64 0.03 1 50 8 8 VAL HB H 1.72 0.03 1 51 8 8 VAL HG1 H 0.924 0.03 2 52 8 8 VAL HG2 H 0.611 0.03 2 53 8 8 VAL CA C 65.407 0.3 1 54 8 8 VAL CB C 30.757 0.3 1 55 8 8 VAL CG1 C 23.737 0.3 2 56 8 8 VAL CG2 C 21.417 0.3 2 57 8 8 VAL N N 120.369 0.3 1 58 9 9 LEU H H 7.845 0.03 1 59 9 9 LEU HA H 3.574 0.03 1 60 9 9 LEU HB2 H 1.8 0.03 2 61 9 9 LEU HB3 H 0.907 0.03 2 62 9 9 LEU HD1 H -0.143 0.03 2 63 9 9 LEU HD2 H 0.53 0.03 2 64 9 9 LEU HG H 1.38 0.03 1 65 9 9 LEU CA C 58.108 0.3 1 66 9 9 LEU CB C 40.262 0.3 1 67 9 9 LEU CD1 C 21.267 0.3 2 68 9 9 LEU CD2 C 26.797 0.3 2 69 9 9 LEU CG C 26.527 0.3 1 70 9 9 LEU N N 122.279 0.3 1 71 10 10 GLU H H 7.772 0.03 1 72 10 10 GLU HA H 1.991 0.03 1 73 10 10 GLU HB2 H 1.544 0.03 2 74 10 10 GLU HB3 H 1.544 0.03 2 75 10 10 GLU CA C 58.657 0.3 1 76 10 10 GLU CB C 28.890 0.3 1 77 10 10 GLU N N 120.459 0.3 1 78 11 11 ASP H H 7.055 0.03 1 79 11 11 ASP HA H 4.04 0.03 1 80 11 11 ASP HB2 H 2.664 0.03 2 81 11 11 ASP HB3 H 3.09 0.03 2 82 11 11 ASP CA C 56.907 0.3 1 83 11 11 ASP CB C 39.302 0.3 1 84 11 11 ASP N N 117.394 0.3 1 85 12 12 MET H H 7.833 0.03 1 86 12 12 MET HA H 2.965 0.03 1 87 12 12 MET HB2 H 1.662 0.03 2 88 12 12 MET HB3 H 1.662 0.03 2 89 12 12 MET HG2 H 0.803 0.03 2 90 12 12 MET HG3 H 1.513 0.03 2 91 12 12 MET CA C 58.987 0.3 1 92 12 12 MET CB C 32.347 0.3 1 93 12 12 MET CG C 32.372 0.3 1 94 12 12 MET N N 121.356 0.3 1 95 13 13 VAL H H 8.742 0.03 1 96 13 13 VAL HA H 3.28 0.03 1 97 13 13 VAL HB H 2.08 0.03 1 98 13 13 VAL HG1 H 0.878 0.03 2 99 13 13 VAL HG2 H 0.68 0.03 2 100 13 13 VAL CA C 67.257 0.3 1 101 13 13 VAL CB C 31.342 0.3 1 102 13 13 VAL CG1 C 23.507 0.3 2 103 13 13 VAL CG2 C 21.517 0.3 2 104 13 13 VAL N N 119.781 0.3 1 105 14 14 VAL H H 9.333 0.03 1 106 14 14 VAL HA H 3.06 0.03 1 107 14 14 VAL HB H 1.94 0.03 1 108 14 14 VAL HG1 H 0.88 0.03 2 109 14 14 VAL HG2 H 0.819 0.03 2 110 14 14 VAL CA C 67.297 0.3 1 111 14 14 VAL CB C 31.207 0.3 1 112 14 14 VAL CG1 C 25.067 0.3 2 113 14 14 VAL CG2 C 21.357 0.3 2 114 14 14 VAL N N 122.158 0.3 1 115 15 15 ALA H H 7.511 0.03 1 116 15 15 ALA HA H 4.04 0.03 1 117 15 15 ALA HB H 1.435 0.03 1 118 15 15 ALA CA C 54.96 0.3 1 119 15 15 ALA CB C 18.387 0.3 1 120 15 15 ALA N N 120.263 0.3 1 121 16 16 GLN H H 8.036 0.03 1 122 16 16 GLN HA H 4.22 0.03 1 123 16 16 GLN HB2 H 1.97 0.03 2 124 16 16 GLN HB3 H 2.081 0.03 2 125 16 16 GLN HG2 H 2.26 0.03 2 126 16 16 GLN HG3 H 2.34 0.03 2 127 16 16 GLN CA C 57.587 0.3 1 128 16 16 GLN CB C 30.317 0.3 1 129 16 16 GLN CG C 33.986 0.3 1 130 16 16 GLN N N 113.925 0.3 1 131 17 17 CYS H H 9.015 0.03 1 132 17 17 CYS HA H 4.53 0.03 1 133 17 17 CYS HB2 H 3.134 0.03 2 134 17 17 CYS HB3 H 2.714 0.03 2 135 17 17 CYS CA C 58.607 0.3 1 136 17 17 CYS CB C 30.677 0.3 1 137 17 17 CYS N N 115.096 0.3 1 138 18 18 GLY H H 7.967 0.03 1 139 18 18 GLY HA2 H 4.034 0.03 2 140 18 18 GLY HA3 H 4.61 0.03 2 141 18 18 GLY CA C 44.031 0.3 1 142 18 18 GLY N N 109.696 0.3 1 143 19 19 MET H H 8.994 0.03 1 144 19 19 MET HA H 4.366 0.03 1 145 19 19 MET HB2 H 2.124 0.03 2 146 19 19 MET HB3 H 2.124 0.03 2 147 19 19 MET HG2 H 2.613 0.03 2 148 19 19 MET HG3 H 2.684 0.03 2 149 19 19 MET CA C 57.597 0.3 1 150 19 19 MET CB C 31.807 0.3 1 151 19 19 MET CG C 31.799 0.3 1 152 19 19 MET N N 121.652 0.3 1 153 20 20 SER HA H 3.9 0.03 1 154 20 20 SER HB2 H 4.193 0.03 2 155 20 20 SER HB3 H 4.193 0.03 2 156 20 20 SER CA C 61.277 0.3 1 157 20 20 SER CB C 61.547 0.3 1 158 21 21 VAL H H 7.122 0.03 1 159 21 21 VAL HA H 3.644 0.03 1 160 21 21 VAL HB H 1.864 0.03 1 161 21 21 VAL HG1 H 0.945 0.03 2 162 21 21 VAL HG2 H 0.769 0.03 2 163 21 21 VAL CA C 65.787 0.3 1 164 21 21 VAL CB C 31.188 0.3 1 165 21 21 VAL CG1 C 23.597 0.3 2 166 21 21 VAL CG2 C 20.627 0.3 2 167 21 21 VAL N N 122.586 0.3 1 168 22 22 TRP H H 7.36 0.03 1 169 22 22 TRP HA H 4.36 0.03 1 170 22 22 TRP HB2 H 3.46 0.03 2 171 22 22 TRP HB3 H 2.994 0.03 2 172 22 22 TRP HD1 H 7.086 0.03 1 173 22 22 TRP HE1 H 10.121 0.03 1 174 22 22 TRP HE3 H 7.133 0.03 1 175 22 22 TRP HH2 H 6.925 0.03 1 176 22 22 TRP HZ2 H 7.472 0.03 1 177 22 22 TRP HZ3 H 6.609 0.03 1 178 22 22 TRP CA C 60.297 0.3 1 179 22 22 TRP CB C 29.417 0.3 1 180 22 22 TRP N N 120.006 0.3 1 181 22 22 TRP NE1 N 130.929 0.3 1 182 23 23 ASN H H 8.274 0.03 1 183 23 23 ASN HA H 4.114 0.03 1 184 23 23 ASN HB2 H 2.714 0.03 2 185 23 23 ASN HB3 H 2.76 0.03 2 186 23 23 ASN HD21 H 6.789 0.03 2 187 23 23 ASN HD22 H 7.47 0.03 2 188 23 23 ASN CA C 55.903 0.3 1 189 23 23 ASN CB C 37.568 0.3 1 190 23 23 ASN N N 114.187 0.3 1 191 24 24 GLU H H 7.746 0.03 1 192 24 24 GLU HA H 3.924 0.03 1 193 24 24 GLU HB2 H 2.165 0.03 2 194 24 24 GLU HB3 H 2.024 0.03 2 195 24 24 GLU HG2 H 2.454 0.03 2 196 24 24 GLU HG3 H 2.454 0.03 2 197 24 24 GLU CA C 59.007 0.3 1 198 24 24 GLU CB C 29.997 0.3 1 199 24 24 GLU CG C 36.378 0.3 1 200 24 24 GLU N N 121.079 0.3 1 201 25 25 LEU H H 8.292 0.03 1 202 25 25 LEU HA H 3.86 0.03 1 203 25 25 LEU HB2 H 1.07 0.03 2 204 25 25 LEU HB3 H 1.944 0.03 2 205 25 25 LEU HD1 H 0.82 0.03 2 206 25 25 LEU HD2 H 0.94 0.03 2 207 25 25 LEU HG H 1.9 0.03 1 208 25 25 LEU CA C 57.277 0.3 1 209 25 25 LEU CB C 41.168 0.3 1 210 25 25 LEU CD1 C 28.037 0.3 2 211 25 25 LEU CD2 C 23.757 0.3 2 212 25 25 LEU CG C 26.827 0.3 1 213 25 25 LEU N N 121.111 0.3 1 214 26 26 LEU H H 7.938 0.03 1 215 26 26 LEU HA H 3.569 0.03 1 216 26 26 LEU HB2 H 1.07 0.03 2 217 26 26 LEU HB3 H 1.255 0.03 2 218 26 26 LEU HD1 H 0.534 0.03 2 219 26 26 LEU HD2 H 0.53 0.03 2 220 26 26 LEU HG H 0.956 0.03 1 221 26 26 LEU CA C 57.287 0.3 1 222 26 26 LEU CB C 41.175 0.3 1 223 26 26 LEU CD1 C 24.767 0.3 2 224 26 26 LEU CD2 C 24.147 0.3 2 225 26 26 LEU CG C 26.707 0.3 1 226 26 26 LEU N N 119.776 0.3 1 227 27 27 GLU H H 7.672 0.03 1 228 27 27 GLU HA H 3.82 0.03 1 229 27 27 GLU HB2 H 1.95 0.03 2 230 27 27 GLU HB3 H 1.95 0.03 2 231 27 27 GLU HG2 H 2.295 0.03 2 232 27 27 GLU HG3 H 2.114 0.03 2 233 27 27 GLU CA C 58.297 0.3 1 234 27 27 GLU CB C 29.487 0.3 1 235 27 27 GLU CG C 36.177 0.3 1 236 27 27 GLU N N 118.35 0.3 1 237 28 28 LYS H H 7.434 0.03 1 238 28 28 LYS HA H 3.89 0.03 1 239 28 28 LYS HB2 H 1.351 0.03 2 240 28 28 LYS HB3 H 1.056 0.03 2 241 28 28 LYS HD2 H 1.337 0.03 2 242 28 28 LYS HD3 H 1.463 0.03 2 243 28 28 LYS HE2 H 2.795 0.03 2 244 28 28 LYS HE3 H 2.795 0.03 2 245 28 28 LYS HG2 H 0.688 0.03 2 246 28 28 LYS HG3 H 1.077 0.03 2 247 28 28 LYS CA C 57.817 0.3 1 248 28 28 LYS CB C 33.46 0.3 1 249 28 28 LYS CD C 29.187 0.3 1 250 28 28 LYS CE C 41.687 0.3 1 251 28 28 LYS CG C 25.017 0.3 1 252 28 28 LYS N N 116.502 0.3 1 253 29 29 HIS H H 7.722 0.03 1 254 29 29 HIS HA H 4.76 0.03 1 255 29 29 HIS HB2 H 3.219 0.03 2 256 29 29 HIS HB3 H 2.662 0.03 2 257 29 29 HIS HD2 H 6.938 0.03 1 258 29 29 HIS CA C 56.637 0.3 1 259 29 29 HIS CB C 33.053 0.3 1 260 29 29 HIS N N 113.671 0.3 1 261 30 30 ALA H H 8.025 0.03 1 262 30 30 ALA HA H 4.91 0.03 1 263 30 30 ALA HB H 1.23 0.03 1 264 30 30 ALA CA C 49.077 0.3 1 265 30 30 ALA CB C 20.347 0.3 1 266 30 30 ALA N N 123.206 0.3 1 267 31 31 PRO HA H 4.33 0.03 1 268 31 31 PRO HB2 H 2.31 0.03 2 269 31 31 PRO HB3 H 1.684 0.03 2 270 31 31 PRO HD2 H 3.307 0.03 2 271 31 31 PRO HD3 H 3.683 0.03 2 272 31 31 PRO HG2 H 1.973 0.03 2 273 31 31 PRO HG3 H 1.9 0.03 2 274 31 31 PRO CA C 61.857 0.3 1 275 31 31 PRO CB C 32.067 0.3 1 276 31 31 PRO CD C 50.487 0.3 1 277 31 31 PRO CG C 28.007 0.3 1 278 32 32 LYS H H 8.474 0.03 1 279 32 32 LYS HA H 3.894 0.03 1 280 32 32 LYS HB2 H 1.6 0.03 2 281 32 32 LYS HB3 H 1.731 0.03 2 282 32 32 LYS HD2 H 1.617 0.03 2 283 32 32 LYS HD3 H 1.617 0.03 2 284 32 32 LYS HE2 H 2.937 0.03 2 285 32 32 LYS HE3 H 2.937 0.03 2 286 32 32 LYS HG2 H 1.373 0.03 2 287 32 32 LYS HG3 H 1.373 0.03 2 288 32 32 LYS CA C 57.387 0.3 1 289 32 32 LYS CB C 32.034 0.3 1 290 32 32 LYS CD C 29.037 0.3 1 291 32 32 LYS CE C 41.716 0.3 1 292 32 32 LYS CG C 24.557 0.3 1 293 32 32 LYS N N 123.064 0.3 1 294 33 33 ASP H H 8.791 0.03 1 295 33 33 ASP HA H 4.19 0.03 1 296 33 33 ASP HB2 H 2.743 0.03 2 297 33 33 ASP HB3 H 2.864 0.03 2 298 33 33 ASP CA C 55.237 0.3 1 299 33 33 ASP CB C 38.697 0.3 1 300 33 33 ASP N N 118.443 0.3 1 301 34 34 ARG H H 7.253 0.03 1 302 34 34 ARG CA C 56.215 0.3 1 303 34 34 ARG N N 119.506 0.3 1 304 35 35 VAL HA H 3.78 0.03 1 305 35 35 VAL HB H 1.8 0.03 1 306 35 35 VAL HG1 H 0.78 0.03 1 307 35 35 VAL HG2 H 0.78 0.03 1 308 35 35 VAL CA C 60.487 0.3 1 309 35 35 VAL CB C 35.016 0.3 1 310 35 35 VAL CG1 C 20.617 0.3 2 311 36 36 TYR H H 8.696 0.03 1 312 36 36 TYR HA H 3.94 0.03 1 313 36 36 TYR HB2 H 2.217 0.03 2 314 36 36 TYR HB3 H 2.574 0.03 2 315 36 36 TYR HD1 H 6.934 0.03 3 316 36 36 TYR HD2 H 6.934 0.03 3 317 36 36 TYR HE1 H 7.344 0.03 3 318 36 36 TYR HE2 H 7.344 0.03 3 319 36 36 TYR CA C 57.697 0.3 1 320 36 36 TYR CB C 37.387 0.3 1 321 36 36 TYR N N 124.516 0.3 1 322 37 37 VAL H H 9.132 0.03 1 323 37 37 VAL HA H 4.2 0.03 1 324 37 37 VAL HB H 2.23 0.03 1 325 37 37 VAL HG1 H 1.038 0.03 2 326 37 37 VAL HG2 H 1.178 0.03 2 327 37 37 VAL CA C 62.267 0.3 1 328 37 37 VAL CB C 32.027 0.3 1 329 37 37 VAL CG1 C 21.417 0.3 2 330 37 37 VAL CG2 C 21.837 0.3 2 331 37 37 VAL N N 129.501 0.3 1 332 38 38 SER H H 8.91 0.03 1 333 38 38 SER HA H 4.082 0.03 1 334 38 38 SER HB2 H 4.082 0.03 2 335 38 38 SER HB3 H 4.214 0.03 2 336 38 38 SER CA C 62.907 0.3 1 337 38 38 SER CB C 62.907 0.3 1 338 38 38 SER N N 123.847 0.3 1 339 39 39 ALA H H 7.855 0.03 1 340 39 39 ALA HA H 4.87 0.03 1 341 39 39 ALA HB H 1.65 0.03 1 342 39 39 ALA CA C 52.618 0.3 1 343 39 39 ALA CB C 20.527 0.3 1 344 39 39 ALA N N 115.972 0.3 1 345 40 40 LYS H H 8.088 0.03 1 346 40 40 LYS HA H 4.58 0.03 1 347 40 40 LYS HB2 H 2.227 0.03 2 348 40 40 LYS HB3 H 1.786 0.03 2 349 40 40 LYS HD2 H 1.724 0.03 2 350 40 40 LYS HD3 H 1.724 0.03 2 351 40 40 LYS HE2 H 3.0 0.03 2 352 40 40 LYS HE3 H 3.0 0.03 2 353 40 40 LYS HG2 H 1.374 0.03 2 354 40 40 LYS HG3 H 1.534 0.03 2 355 40 40 LYS CA C 56.157 0.3 1 356 40 40 LYS CB C 33.304 0.3 1 357 40 40 LYS CD C 28.957 0.3 1 358 40 40 LYS CE C 41.833 0.3 1 359 40 40 LYS CG C 26.607 0.3 1 360 40 40 LYS N N 121.111 0.3 1 361 41 41 SER H H 8.496 0.03 1 362 41 41 SER HA H 5.016 0.03 1 363 41 41 SER HB2 H 3.724 0.03 2 364 41 41 SER HB3 H 3.894 0.03 2 365 41 41 SER CA C 58.147 0.3 1 366 41 41 SER CB C 64.247 0.3 1 367 41 41 SER N N 116.114 0.3 1 368 42 42 TYR H H 9.336 0.03 1 369 42 42 TYR HA H 4.614 0.03 1 370 42 42 TYR HB2 H 2.788 0.03 2 371 42 42 TYR HB3 H 3.09 0.03 2 372 42 42 TYR HD1 H 7.131 0.03 3 373 42 42 TYR HD2 H 7.131 0.03 3 374 42 42 TYR HE1 H 6.892 0.03 3 375 42 42 TYR HE2 H 6.892 0.03 3 376 42 42 TYR CA C 56.697 0.3 1 377 42 42 TYR CB C 42.542 0.3 1 378 42 42 TYR N N 122.948 0.3 1 379 43 43 ALA H H 9.179 0.03 1 380 43 43 ALA HA H 4.33 0.03 1 381 43 43 ALA HB H 1.654 0.03 1 382 43 43 ALA CA C 53.03 0.3 1 383 43 43 ALA CB C 19.167 0.3 1 384 43 43 ALA N N 125.037 0.3 1 385 44 44 GLU H H 9.405 0.03 1 386 44 44 GLU HA H 4.032 0.03 1 387 44 44 GLU CA C 59.301 0.3 1 388 44 44 GLU N N 123.615 0.3 1 389 45 45 SER H H 8.499 0.03 1 390 45 45 SER HA H 4.06 0.03 1 391 45 45 SER HB2 H 4.06 0.03 2 392 45 45 SER HB3 H 4.06 0.03 2 393 45 45 SER CA C 61.106 0.3 1 394 45 45 SER CB C 61.997 0.3 1 395 45 45 SER N N 114.212 0.3 1 396 46 46 GLU H H 7.628 0.03 1 397 46 46 GLU HA H 4.28 0.03 1 398 46 46 GLU HB2 H 2.377 0.03 2 399 46 46 GLU HB3 H 2.436 0.03 2 400 46 46 GLU HG2 H 2.574 0.03 2 401 46 46 GLU HG3 H 2.574 0.03 2 402 46 46 GLU CA C 59.917 0.3 1 403 46 46 GLU CB C 29.637 0.3 1 404 46 46 GLU CG C 37.167 0.3 1 405 46 46 GLU N N 123.466 0.3 1 406 47 47 LEU H H 6.879 0.03 1 407 47 47 LEU HA H 3.63 0.03 1 408 47 47 LEU HB2 H 1.625 0.03 2 409 47 47 LEU HB3 H 1.064 0.03 2 410 47 47 LEU HD1 H -0.03 0.03 2 411 47 47 LEU HD2 H 0.394 0.03 2 412 47 47 LEU HG H 1.03 0.03 1 413 47 47 LEU CA C 57.937 0.3 1 414 47 47 LEU CB C 40.507 0.3 1 415 47 47 LEU CD1 C 24.387 0.3 2 416 47 47 LEU CD2 C 24.877 0.3 2 417 47 47 LEU CG C 26.877 0.3 1 418 47 47 LEU N N 117.923 0.3 1 419 48 48 PHE HA H 4.073 0.03 1 420 48 48 PHE HB2 H 3.24 0.03 2 421 48 48 PHE HB3 H 2.99 0.03 2 422 48 48 PHE HD1 H 7.253 0.03 3 423 48 48 PHE HD2 H 7.253 0.03 3 424 48 48 PHE HE1 H 7.387 0.03 3 425 48 48 PHE HE2 H 7.387 0.03 3 426 48 48 PHE CA C 60.527 0.3 1 427 48 48 PHE CB C 37.64 0.3 1 428 49 49 SER H H 8.379 0.03 1 429 49 49 SER HA H 4.011 0.03 1 430 49 49 SER HB2 H 4.011 0.03 2 431 49 49 SER HB3 H 4.011 0.03 2 432 49 49 SER CA C 62.087 0.3 1 433 49 49 SER CB C 62.087 0.3 1 434 49 49 SER N N 116.234 0.3 1 435 50 50 ILE H H 7.375 0.03 1 436 50 50 ILE HA H 3.173 0.03 1 437 50 50 ILE HB H 1.76 0.03 1 438 50 50 ILE HD1 H 0.839 0.03 1 439 50 50 ILE HG12 H 0.5 0.03 2 440 50 50 ILE HG13 H 0.5 0.03 2 441 50 50 ILE HG2 H 0.82 0.03 1 442 50 50 ILE CA C 66.057 0.3 1 443 50 50 ILE CB C 38.34 0.3 1 444 50 50 ILE CD1 C 18.89 0.3 1 445 50 50 ILE CG1 C 30.767 0.3 1 446 50 50 ILE CG2 C 18.747 0.3 1 447 50 50 ILE N N 121.806 0.3 1 448 51 51 VAL H H 8.388 0.03 1 449 51 51 VAL HA H 3.212 0.03 1 450 51 51 VAL HB H 1.864 0.03 1 451 51 51 VAL HG1 H 0.644 0.03 2 452 51 51 VAL HG2 H 0.6 0.03 2 453 51 51 VAL CA C 66.707 0.3 1 454 51 51 VAL CB C 31.147 0.3 1 455 51 51 VAL CG1 C 21.717 0.3 2 456 51 51 VAL CG2 C 23.277 0.3 2 457 51 51 VAL N N 117.994 0.3 1 458 52 52 GLN H H 8.092 0.03 1 459 52 52 GLN HA H 3.816 0.03 1 460 52 52 GLN HB2 H 2.049 0.03 2 461 52 52 GLN HB3 H 2.111 0.03 2 462 52 52 GLN HG2 H 2.26 0.03 2 463 52 52 GLN HG3 H 2.39 0.03 2 464 52 52 GLN CA C 58.887 0.3 1 465 52 52 GLN CB C 28.427 0.3 1 466 52 52 GLN CG C 33.916 0.3 1 467 52 52 GLN N N 118.451 0.3 1 468 53 53 ASP H H 7.111 0.03 1 469 53 53 ASP HA H 4.464 0.03 1 470 53 53 ASP HB2 H 2.67 0.03 2 471 53 53 ASP HB3 H 2.964 0.03 2 472 53 53 ASP CA C 55.937 0.3 1 473 53 53 ASP CB C 41.647 0.3 1 474 53 53 ASP N N 120.92 0.3 1 475 54 54 VAL H H 8.475 0.03 1 476 54 54 VAL HA H 3.27 0.03 1 477 54 54 VAL HB H 2.076 0.03 1 478 54 54 VAL HG1 H 0.674 0.03 1 479 54 54 VAL HG2 H 0.674 0.03 1 480 54 54 VAL CA C 67.247 0.3 1 481 54 54 VAL CB C 31.187 0.3 1 482 54 54 VAL CG1 C 21.487 0.3 2 483 54 54 VAL N N 119.761 0.3 1 484 55 55 ALA H H 8.372 0.03 1 485 55 55 ALA HA H 3.815 0.03 1 486 55 55 ALA HB H 1.47 0.03 1 487 55 55 ALA CA C 55.957 0.3 1 488 55 55 ALA CB C 17.737 0.3 1 489 55 55 ALA N N 120.23 0.3 1 490 56 56 GLN H H 7.555 0.03 1 491 56 56 GLN HA H 4.104 0.03 1 492 56 56 GLN HB2 H 2.344 0.03 2 493 56 56 GLN HB3 H 2.284 0.03 2 494 56 56 GLN HG2 H 2.586 0.03 2 495 56 56 GLN HG3 H 2.586 0.03 2 496 56 56 GLN CA C 58.457 0.3 1 497 56 56 GLN CB C 28.117 0.3 1 498 56 56 GLN CG C 33.923 0.3 1 499 56 56 GLN N N 116.594 0.3 1 500 57 57 ARG H H 8.471 0.03 1 501 57 57 ARG HA H 4.004 0.03 1 502 57 57 ARG HB2 H 1.861 0.03 2 503 57 57 ARG HB3 H 1.861 0.03 2 504 57 57 ARG HD2 H 2.77 0.03 2 505 57 57 ARG HD3 H 3.204 0.03 2 506 57 57 ARG HG2 H 1.874 0.03 2 507 57 57 ARG HG3 H 1.874 0.03 2 508 57 57 ARG CA C 58.517 0.3 1 509 57 57 ARG CB C 29.587 0.3 1 510 57 57 ARG CD C 43.117 0.3 1 511 57 57 ARG CG C 28.807 0.3 1 512 57 57 ARG N N 120.993 0.3 1 513 58 58 LEU H H 8.165 0.03 1 514 58 58 LEU HA H 4.18 0.03 1 515 58 58 LEU HB2 H 1.5 0.03 2 516 58 58 LEU HB3 H 1.5 0.03 2 517 58 58 LEU HD1 H 0.617 0.03 2 518 58 58 LEU HD2 H 0.699 0.03 2 519 58 58 LEU HG H 1.653 0.03 1 520 58 58 LEU CA C 54.433 0.3 1 521 58 58 LEU CB C 41.911 0.3 1 522 58 58 LEU CD1 C 25.657 0.3 2 523 58 58 LEU CD2 C 22.147 0.3 2 524 58 58 LEU CG C 26.757 0.3 1 525 58 58 LEU N N 117.184 0.3 1 526 59 59 ASN H H 7.917 0.03 1 527 59 59 ASN HA H 4.264 0.03 1 528 59 59 ASN HB2 H 3.135 0.03 2 529 59 59 ASN HB3 H 2.576 0.03 2 530 59 59 ASN CA C 53.53 0.3 1 531 59 59 ASN CB C 37.006 0.3 1 532 59 59 ASN N N 118.145 0.3 1 533 60 60 MET H H 8.16 0.03 1 534 60 60 MET HA H 4.87 0.03 1 535 60 60 MET HB2 H 1.382 0.03 2 536 60 60 MET HB3 H 1.858 0.03 2 537 60 60 MET HG2 H 2.374 0.03 2 538 60 60 MET HG3 H 2.44 0.03 2 539 60 60 MET CA C 52.647 0.3 1 540 60 60 MET CB C 37.14 0.3 1 541 60 60 MET CG C 31.204 0.3 1 542 60 60 MET N N 117.399 0.3 1 543 61 61 PRO HA H 4.33 0.03 1 544 61 61 PRO HB2 H 2.309 0.03 2 545 61 61 PRO HB3 H 1.712 0.03 2 546 61 61 PRO HD2 H 3.55 0.03 2 547 61 61 PRO HD3 H 3.67 0.03 2 548 61 61 PRO HG2 H 1.928 0.03 2 549 61 61 PRO HG3 H 1.981 0.03 2 550 61 61 PRO CA C 61.897 0.3 1 551 61 61 PRO CB C 32.25 0.3 1 552 61 61 PRO CD C 50.497 0.3 1 553 61 61 PRO CG C 28.167 0.3 1 554 62 62 ILE H H 8.715 0.03 1 555 62 62 ILE HA H 3.509 0.03 1 556 62 62 ILE HB H 1.73 0.03 1 557 62 62 ILE HD1 H 0.861 0.03 1 558 62 62 ILE HG12 H 1.43 0.03 2 559 62 62 ILE HG13 H 1.05 0.03 2 560 62 62 ILE HG2 H 0.85 0.03 1 561 62 62 ILE CA C 64.637 0.3 1 562 62 62 ILE CB C 37.906 0.3 1 563 62 62 ILE CD1 C 14.447 0.3 1 564 62 62 ILE CG1 C 29.937 0.3 1 565 62 62 ILE CG2 C 17.217 0.3 1 566 62 62 ILE N N 124.801 0.3 1 567 63 63 GLN H H 8.832 0.03 1 568 63 63 GLN HA H 3.715 0.03 1 569 63 63 GLN HB2 H 1.217 0.03 2 570 63 63 GLN HB3 H 1.024 0.03 2 571 63 63 GLN HG2 H 1.64 0.03 2 572 63 63 GLN HG3 H 1.85 0.03 2 573 63 63 GLN CA C 58.227 0.3 1 574 63 63 GLN CB C 26.717 0.3 1 575 63 63 GLN CG C 32.299 0.3 1 576 63 63 GLN N N 117.779 0.3 1 577 64 64 ASP H H 6.941 0.03 1 578 64 64 ASP HA H 4.33 0.03 1 579 64 64 ASP HB2 H 2.619 0.03 2 580 64 64 ASP HB3 H 2.48 0.03 2 581 64 64 ASP CA C 56.437 0.3 1 582 64 64 ASP CB C 40.126 0.3 1 583 64 64 ASP N N 118.398 0.3 1 584 65 65 VAL H H 7.612 0.03 1 585 65 65 VAL HA H 3.532 0.03 1 586 65 65 VAL HB H 2.013 0.03 1 587 65 65 VAL HG1 H 0.674 0.03 2 588 65 65 VAL HG2 H 0.844 0.03 2 589 65 65 VAL CA C 65.927 0.3 1 590 65 65 VAL CB C 31.235 0.3 1 591 65 65 VAL CG1 C 20.867 0.3 2 592 65 65 VAL CG2 C 24.247 0.3 2 593 65 65 VAL N N 123.537 0.3 1 594 66 66 VAL H H 8.515 0.03 1 595 66 66 VAL HA H 3.458 0.03 1 596 66 66 VAL HB H 2.074 0.03 1 597 66 66 VAL HG1 H 0.97 0.03 2 598 66 66 VAL HG2 H 0.944 0.03 2 599 66 66 VAL CA C 67.137 0.3 1 600 66 66 VAL CB C 31.247 0.3 1 601 66 66 VAL CG1 C 23.997 0.3 2 602 66 66 VAL CG2 C 23.467 0.3 2 603 66 66 VAL N N 120.28 0.3 1 604 67 67 LYS H H 7.842 0.03 1 605 67 67 LYS HA H 4.33 0.03 1 606 67 67 LYS HB2 H 1.884 0.03 2 607 67 67 LYS HB3 H 1.953 0.03 2 608 67 67 LYS HD2 H 1.76 0.03 2 609 67 67 LYS HD3 H 1.76 0.03 2 610 67 67 LYS HE2 H 2.831 0.03 2 611 67 67 LYS HE3 H 2.831 0.03 2 612 67 67 LYS HG2 H 1.509 0.03 2 613 67 67 LYS HG3 H 1.62 0.03 2 614 67 67 LYS CA C 59.527 0.3 1 615 67 67 LYS CB C 33.221 0.3 1 616 67 67 LYS CD C 30.137 0.3 1 617 67 67 LYS CE C 41.867 0.3 1 618 67 67 LYS CG C 25.277 0.3 1 619 67 67 LYS N N 121.344 0.3 1 620 68 68 ALA H H 7.828 0.03 1 621 68 68 ALA HA H 4.04 0.03 1 622 68 68 ALA HB H 1.39 0.03 1 623 68 68 ALA CA C 54.886 0.3 1 624 68 68 ALA CB C 17.497 0.3 1 625 68 68 ALA N N 122.313 0.3 1 626 69 69 PHE H H 8.992 0.03 1 627 69 69 PHE HA H 4.55 0.03 1 628 69 69 PHE HB2 H 2.88 0.03 2 629 69 69 PHE HB3 H 2.88 0.03 2 630 69 69 PHE HD1 H 6.949 0.03 3 631 69 69 PHE HD2 H 6.949 0.03 3 632 69 69 PHE HE1 H 6.496 0.03 3 633 69 69 PHE HE2 H 6.496 0.03 3 634 69 69 PHE CA C 58.797 0.3 1 635 69 69 PHE CB C 37.647 0.3 1 636 69 69 PHE N N 120.044 0.3 1 637 70 70 GLY H H 8.504 0.03 1 638 70 70 GLY HA2 H 2.803 0.03 2 639 70 70 GLY HA3 H 3.786 0.03 2 640 70 70 GLY CA C 48.142 0.3 1 641 70 70 GLY N N 107.38 0.3 1 642 71 71 GLN H H 7.449 0.03 1 643 71 71 GLN HA H 3.64 0.03 1 644 71 71 GLN HB2 H 2.06 0.03 2 645 71 71 GLN HB3 H 1.94 0.03 2 646 71 71 GLN HG2 H 2.35 0.03 2 647 71 71 GLN HG3 H 2.13 0.03 2 648 71 71 GLN CA C 59.747 0.3 1 649 71 71 GLN CB C 28.087 0.3 1 650 71 71 GLN CG C 33.864 0.3 1 651 71 71 GLN N N 120.565 0.3 1 652 72 72 PHE H H 7.586 0.03 1 653 72 72 PHE HA H 3.79 0.03 1 654 72 72 PHE HB2 H 2.95 0.03 2 655 72 72 PHE HB3 H 3.044 0.03 2 656 72 72 PHE HD1 H 6.949 0.03 3 657 72 72 PHE HD2 H 6.949 0.03 3 658 72 72 PHE CA C 60.747 0.3 1 659 72 72 PHE CB C 40.01 0.3 1 660 72 72 PHE N N 121.98 0.3 1 661 73 73 LEU H H 9.109 0.03 1 662 73 73 LEU HA H 3.343 0.03 1 663 73 73 LEU HB2 H -0.076 0.03 2 664 73 73 LEU HB3 H 0.614 0.03 2 665 73 73 LEU HD1 H -0.42 0.03 2 666 73 73 LEU HD2 H -1.24 0.03 2 667 73 73 LEU HG H -0.546 0.03 1 668 73 73 LEU CA C 56.117 0.3 1 669 73 73 LEU CB C 39.774 0.3 1 670 73 73 LEU CD1 C 22.057 0.3 2 671 73 73 LEU CD2 C 23.687 0.3 2 672 73 73 LEU CG C 25.167 0.3 1 673 73 73 LEU N N 121.794 0.3 1 674 74 74 PHE H H 7.33 0.03 1 675 74 74 PHE HA H 4.376 0.03 1 676 74 74 PHE HB2 H 2.683 0.03 2 677 74 74 PHE HB3 H 2.683 0.03 2 678 74 74 PHE HD1 H 6.956 0.03 3 679 74 74 PHE HD2 H 6.956 0.03 3 680 74 74 PHE CA C 63.427 0.3 1 681 74 74 PHE CB C 39.23 0.3 1 682 74 74 PHE N N 118.238 0.3 1 683 75 75 ASN H H 6.813 0.03 1 684 75 75 ASN HA H 4.108 0.03 1 685 75 75 ASN HB2 H 2.56 0.03 2 686 75 75 ASN HB3 H 2.47 0.03 2 687 75 75 ASN CA C 56.012 0.3 1 688 75 75 ASN CB C 37.941 0.3 1 689 75 75 ASN N N 114.678 0.3 1 690 76 76 GLY H H 7.969 0.03 1 691 76 76 GLY HA2 H 3.137 0.03 2 692 76 76 GLY HA3 H 3.493 0.03 2 693 76 76 GLY CA C 46.682 0.3 1 694 76 76 GLY N N 108.604 0.3 1 695 77 77 LEU H H 8.048 0.03 1 696 77 77 LEU HA H 3.764 0.03 1 697 77 77 LEU HB2 H 0.814 0.03 2 698 77 77 LEU HB3 H 0.714 0.03 2 699 77 77 LEU HD1 H -2.254 0.03 2 700 77 77 LEU HD2 H 0.154 0.03 2 701 77 77 LEU HG H 0.532 0.03 1 702 77 77 LEU CA C 57.007 0.3 1 703 77 77 LEU CB C 40.484 0.3 1 704 77 77 LEU CD1 C 23.647 0.3 2 705 77 77 LEU CD2 C 21.507 0.3 2 706 77 77 LEU CG C 25.577 0.3 1 707 77 77 LEU N N 123.22 0.3 1 708 78 78 ALA H H 8.317 0.03 1 709 78 78 ALA HA H 3.604 0.03 1 710 78 78 ALA HB H 0.927 0.03 1 711 78 78 ALA CA C 54.683 0.3 1 712 78 78 ALA CB C 17.547 0.3 1 713 78 78 ALA N N 121.56 0.3 1 714 79 79 SER H H 7.511 0.03 1 715 79 79 SER HA H 4.09 0.03 1 716 79 79 SER HB2 H 3.76 0.03 2 717 79 79 SER HB3 H 3.76 0.03 2 718 79 79 SER CA C 59.837 0.3 1 719 79 79 SER CB C 62.537 0.3 1 720 79 79 SER N N 109.536 0.3 1 721 80 80 ARG H H 6.93 0.03 1 722 80 80 ARG HA H 4.054 0.03 1 723 80 80 ARG HB2 H 1.26 0.03 2 724 80 80 ARG HB3 H 1.26 0.03 2 725 80 80 ARG HD2 H 2.926 0.03 2 726 80 80 ARG HD3 H 2.619 0.03 2 727 80 80 ARG HG2 H 1.327 0.03 2 728 80 80 ARG HG3 H 1.57 0.03 2 729 80 80 ARG CA C 57.067 0.3 1 730 80 80 ARG CB C 31.309 0.3 1 731 80 80 ARG CD C 43.396 0.3 1 732 80 80 ARG CG C 28.407 0.3 1 733 80 80 ARG N N 120.108 0.3 1 734 81 81 HIS H H 8.342 0.03 1 735 81 81 HIS HA H 5.305 0.03 1 736 81 81 HIS HB2 H 3.298 0.03 2 737 81 81 HIS HB3 H 3.391 0.03 2 738 81 81 HIS CA C 53.089 0.3 1 739 81 81 HIS CB C 28.297 0.3 1 740 81 81 HIS N N 119.511 0.3 1 741 82 82 THR H H 7.871 0.03 1 742 82 82 THR HA H 4.044 0.03 1 743 82 82 THR HB H 4.084 0.03 1 744 82 82 THR HG2 H 1.33 0.03 1 745 82 82 THR CA C 65.677 0.3 1 746 82 82 THR CB C 68.587 0.3 1 747 82 82 THR CG2 C 22.437 0.3 1 748 82 82 THR N N 118.188 0.3 1 749 83 83 ASP H H 8.857 0.03 1 750 83 83 ASP HA H 4.323 0.03 1 751 83 83 ASP HB2 H 2.604 0.03 2 752 83 83 ASP HB3 H 2.71 0.03 2 753 83 83 ASP CA C 55.942 0.3 1 754 83 83 ASP CB C 39.623 0.3 1 755 83 83 ASP N N 116.749 0.3 1 756 84 84 VAL H H 7.667 0.03 1 757 84 84 VAL HA H 3.744 0.03 1 758 84 84 VAL HB H 2.555 0.03 1 759 84 84 VAL HG1 H 1.18 0.03 2 760 84 84 VAL HG2 H 1.2 0.03 2 761 84 84 VAL CA C 65.397 0.3 1 762 84 84 VAL CB C 32.214 0.3 1 763 84 84 VAL CG1 C 23.067 0.3 2 764 84 84 VAL CG2 C 22.617 0.3 2 765 84 84 VAL N N 118.43 0.3 1 766 85 85 VAL H H 7.108 0.03 1 767 85 85 VAL HA H 4.11 0.03 1 768 85 85 VAL HB H 2.23 0.03 1 769 85 85 VAL HG1 H 1.04 0.03 1 770 85 85 VAL HG2 H 1.04 0.03 1 771 85 85 VAL CA C 66.207 0.3 1 772 85 85 VAL CB C 31.916 0.3 1 773 85 85 VAL CG1 C 22.277 0.3 2 774 85 85 VAL N N 115.094 0.3 1 775 86 86 ASP H H 8.557 0.03 1 776 86 86 ASP HA H 4.8 0.03 1 777 86 86 ASP HB2 H 2.762 0.03 2 778 86 86 ASP HB3 H 2.762 0.03 2 779 86 86 ASP CA C 55.652 0.3 1 780 86 86 ASP CB C 39.964 0.3 1 781 86 86 ASP N N 117.652 0.3 1 782 87 87 LYS H H 7.12 0.03 1 783 87 87 LYS HA H 3.9 0.03 1 784 87 87 LYS HB2 H 1.26 0.03 2 785 87 87 LYS HB3 H 1.26 0.03 2 786 87 87 LYS HD2 H 1.45 0.03 2 787 87 87 LYS HD3 H 1.35 0.03 2 788 87 87 LYS HE2 H 2.844 0.03 2 789 87 87 LYS HE3 H 2.844 0.03 2 790 87 87 LYS HG2 H 1.54 0.03 2 791 87 87 LYS HG3 H 1.3 0.03 2 792 87 87 LYS CA C 57.167 0.3 1 793 87 87 LYS CB C 31.69 0.3 1 794 87 87 LYS CD C 29.207 0.3 1 795 87 87 LYS CE C 41.807 0.3 1 796 87 87 LYS CG C 24.997 0.3 1 797 87 87 LYS N N 117.652 0.3 1 798 88 88 PHE H H 7.735 0.03 1 799 88 88 PHE HA H 4.76 0.03 1 800 88 88 PHE HB2 H 3.213 0.03 2 801 88 88 PHE HB3 H 3.213 0.03 2 802 88 88 PHE HD1 H 7.442 0.03 3 803 88 88 PHE HD2 H 7.442 0.03 3 804 88 88 PHE CA C 56.577 0.3 1 805 88 88 PHE CB C 41.576 0.3 1 806 88 88 PHE N N 117.418 0.3 1 807 89 89 ASP H H 9.026 0.03 1 808 89 89 ASP HA H 4.84 0.03 1 809 89 89 ASP HB2 H 2.795 0.03 2 810 89 89 ASP HB3 H 2.617 0.03 2 811 89 89 ASP CA C 54.595 0.3 1 812 89 89 ASP CB C 42.203 0.3 1 813 89 89 ASP N N 119.699 0.3 1 814 90 90 ASP H H 7.337 0.03 1 815 90 90 ASP HA H 4.09 0.03 1 816 90 90 ASP HB2 H 2.809 0.03 2 817 90 90 ASP HB3 H 2.964 0.03 2 818 90 90 ASP CA C 51.844 0.3 1 819 90 90 ASP CB C 42.383 0.3 1 820 90 90 ASP N N 114.222 0.3 1 821 91 91 PHE H H 8.393 0.03 1 822 91 91 PHE HA H 3.5 0.03 1 823 91 91 PHE HB2 H 2.78 0.03 2 824 91 91 PHE HB3 H 2.928 0.03 2 825 91 91 PHE HD1 H 6.869 0.03 3 826 91 91 PHE HD2 H 6.869 0.03 3 827 91 91 PHE HE1 H 7.326 0.03 3 828 91 91 PHE HE2 H 7.326 0.03 3 829 91 91 PHE CA C 60.877 0.3 1 830 91 91 PHE CB C 39.932 0.3 1 831 91 91 PHE N N 118.44 0.3 1 832 92 92 THR H H 8.145 0.03 1 833 92 92 THR HA H 3.22 0.03 1 834 92 92 THR HB H 3.967 0.03 1 835 92 92 THR HG2 H 1.04 0.03 1 836 92 92 THR CA C 67.397 0.3 1 837 92 92 THR CB C 67.467 0.3 1 838 92 92 THR CG2 C 21.827 0.3 1 839 92 92 THR N N 115.829 0.3 1 840 93 93 SER H H 8.42 0.03 1 841 93 93 SER HA H 4.04 0.03 1 842 93 93 SER HB2 H 4.038 0.03 2 843 93 93 SER HB3 H 4.038 0.03 2 844 93 93 SER CA C 62.677 0.3 1 845 93 93 SER CB C 61.897 0.3 1 846 93 93 SER N N 116.019 0.3 1 847 94 94 LEU H H 7.07 0.03 1 848 94 94 LEU HA H 2.266 0.03 1 849 94 94 LEU HB2 H 1.271 0.03 2 850 94 94 LEU HB3 H 1.56 0.03 2 851 94 94 LEU HD1 H 0.965 0.03 1 852 94 94 LEU HD2 H 0.965 0.03 1 853 94 94 LEU HG H 1.417 0.03 1 854 94 94 LEU CA C 59.067 0.3 1 855 94 94 LEU CB C 40.514 0.3 1 856 94 94 LEU CD1 C 25.897 0.3 2 857 94 94 LEU CG C 28.287 0.3 1 858 94 94 LEU N N 123.331 0.3 1 859 95 95 VAL H H 7.721 0.03 1 860 95 95 VAL HA H 3.098 0.03 1 861 95 95 VAL HB H 1.558 0.03 1 862 95 95 VAL HG1 H 0.574 0.03 2 863 95 95 VAL HG2 H 0.098 0.03 2 864 95 95 VAL CA C 65.767 0.3 1 865 95 95 VAL CB C 31.177 0.3 1 866 95 95 VAL CG1 C 23.157 0.3 2 867 95 95 VAL CG2 C 23.267 0.3 2 868 95 95 VAL N N 117.658 0.3 1 869 96 96 MET H H 8.256 0.03 1 870 96 96 MET HA H 4.3 0.03 1 871 96 96 MET HB2 H 2.0 0.03 2 872 96 96 MET HB3 H 2.0 0.03 2 873 96 96 MET HG2 H 2.591 0.03 2 874 96 96 MET HG3 H 2.45 0.03 2 875 96 96 MET CA C 55.301 0.3 1 876 96 96 MET CB C 29.497 0.3 1 877 96 96 MET CG C 32.647 0.3 1 878 96 96 MET N N 115.518 0.3 1 879 97 97 GLY H H 7.632 0.03 1 880 97 97 GLY HA2 H 4.628 0.03 2 881 97 97 GLY HA3 H 3.493 0.03 2 882 97 97 GLY CA C 44.581 0.3 1 883 97 97 GLY N N 107.965 0.3 1 884 98 98 ILE H H 7.217 0.03 1 885 98 98 ILE HA H 2.814 0.03 1 886 98 98 ILE HB H 1.144 0.03 1 887 98 98 ILE HD1 H 0.783 0.03 1 888 98 98 ILE HG12 H 2.024 0.03 2 889 98 98 ILE HG13 H 0.108 0.03 2 890 98 98 ILE HG2 H -0.97 0.03 1 891 98 98 ILE CA C 65.047 0.3 1 892 98 98 ILE CB C 37.846 0.3 1 893 98 98 ILE CD1 C 15.387 0.3 1 894 98 98 ILE CG1 C 28.407 0.3 1 895 98 98 ILE CG2 C 16.613 0.3 1 896 98 98 ILE N N 123.796 0.3 1 897 99 99 HIS H H 8.067 0.03 1 898 99 99 HIS HA H 3.651 0.03 1 899 99 99 HIS HB2 H 2.88 0.03 2 900 99 99 HIS HB3 H 2.988 0.03 2 901 99 99 HIS HD2 H 6.905 0.03 1 902 99 99 HIS CA C 59.457 0.3 1 903 99 99 HIS CB C 31.15 0.3 1 904 99 99 HIS N N 116.033 0.3 1 905 100 100 ASP H H 8.457 0.03 1 906 100 100 ASP HA H 4.324 0.03 1 907 100 100 ASP HB2 H 2.53 0.03 2 908 100 100 ASP HB3 H 2.53 0.03 2 909 100 100 ASP CA C 55.82 0.3 1 910 100 100 ASP CB C 41.278 0.3 1 911 100 100 ASP N N 114.363 0.3 1 912 101 101 VAL H H 7.939 0.03 1 913 101 101 VAL HA H 3.94 0.03 1 914 101 101 VAL HB H 2.474 0.03 1 915 101 101 VAL HG1 H 1.036 0.03 2 916 101 101 VAL HG2 H 0.931 0.03 2 917 101 101 VAL CA C 65.037 0.3 1 918 101 101 VAL CB C 32.654 0.3 1 919 101 101 VAL CG1 C 21.117 0.3 2 920 101 101 VAL CG2 C 21.797 0.3 2 921 101 101 VAL N N 119.309 0.3 1 922 102 102 ILE H H 8.343 0.03 1 923 102 102 ILE HA H 3.314 0.03 1 924 102 102 ILE HB H 1.75 0.03 1 925 102 102 ILE HD1 H 0.864 0.03 1 926 102 102 ILE HG12 H 1.711 0.03 2 927 102 102 ILE HG13 H 0.882 0.03 2 928 102 102 ILE HG2 H -0.084 0.03 1 929 102 102 ILE CA C 66.447 0.3 1 930 102 102 ILE CB C 35.129 0.3 1 931 102 102 ILE CD1 C 12.817 0.3 1 932 102 102 ILE CG1 C 29.907 0.3 1 933 102 102 ILE CG2 C 17.507 0.3 1 934 102 102 ILE N N 119.493 0.3 1 935 103 103 GLY H H 7.468 0.03 1 936 103 103 GLY HA2 H 3.434 0.03 2 937 103 103 GLY HA3 H 2.634 0.03 2 938 103 103 GLY CA C 47.347 0.3 1 939 103 103 GLY N N 104.651 0.3 1 940 104 104 LEU H H 6.5 0.03 1 941 104 104 LEU HA H 3.919 0.03 1 942 104 104 LEU HB2 H 1.61 0.03 2 943 104 104 LEU HB3 H 1.61 0.03 2 944 104 104 LEU HD1 H 0.82 0.03 1 945 104 104 LEU HD2 H 0.82 0.03 1 946 104 104 LEU HG H 1.47 0.03 1 947 104 104 LEU CA C 57.847 0.3 1 948 104 104 LEU CB C 41.538 0.3 1 949 104 104 LEU CD1 C 24.537 0.3 2 950 104 104 LEU CG C 27.277 0.3 1 951 104 104 LEU N N 121.095 0.3 1 952 105 105 GLU H H 7.466 0.03 1 953 105 105 GLU HA H 4.04 0.03 1 954 105 105 GLU HB2 H 2.039 0.03 2 955 105 105 GLU HB3 H 2.15 0.03 2 956 105 105 GLU HG2 H 2.505 0.03 2 957 105 105 GLU HG3 H 2.227 0.03 2 958 105 105 GLU CA C 58.117 0.3 1 959 105 105 GLU CB C 29.057 0.3 1 960 105 105 GLU CG C 35.134 0.3 1 961 105 105 GLU N N 118.051 0.3 1 962 106 106 VAL H H 8.883 0.03 1 963 106 106 VAL HA H 3.713 0.03 1 964 106 106 VAL HB H 1.689 0.03 1 965 106 106 VAL HG1 H 0.89 0.03 2 966 106 106 VAL HG2 H 0.855 0.03 2 967 106 106 VAL CA C 67.147 0.3 1 968 106 106 VAL CB C 31.077 0.3 1 969 106 106 VAL CG1 C 22.687 0.3 2 970 106 106 VAL CG2 C 26.087 0.3 2 971 106 106 VAL N N 120.192 0.3 1 972 107 107 ASN H H 7.655 0.03 1 973 107 107 ASN HA H 4.34 0.03 1 974 107 107 ASN HB2 H 2.7 0.03 2 975 107 107 ASN HB3 H 2.59 0.03 2 976 107 107 ASN CA C 55.947 0.3 1 977 107 107 ASN CB C 39.63 0.3 1 978 107 107 ASN N N 117.26 0.3 1 979 108 108 LYS H H 7.362 0.03 1 980 108 108 LYS HA H 4.21 0.03 1 981 108 108 LYS HB2 H 1.937 0.03 2 982 108 108 LYS HB3 H 1.937 0.03 2 983 108 108 LYS HD2 H 1.632 0.03 2 984 108 108 LYS HD3 H 1.632 0.03 2 985 108 108 LYS HG2 H 1.348 0.03 2 986 108 108 LYS HG3 H 1.611 0.03 2 987 108 108 LYS CA C 57.937 0.3 1 988 108 108 LYS CB C 32.914 0.3 1 989 108 108 LYS CD C 29.607 0.3 1 990 108 108 LYS CG C 25.107 0.3 1 991 108 108 LYS N N 117.431 0.3 1 992 109 109 LEU H H 7.754 0.03 1 993 109 109 LEU HA H 4.05 0.03 1 994 109 109 LEU HB2 H 1.789 0.03 2 995 109 109 LEU HB3 H 1.789 0.03 2 996 109 109 LEU CA C 56.077 0.3 1 997 109 109 LEU CB C 45.934 0.3 1 998 109 109 LEU N N 119.77 0.3 1 999 110 110 TYR H H 8.574 0.03 1 1000 110 110 TYR HD1 H 6.92 0.03 3 1001 110 110 TYR HD2 H 6.92 0.03 3 1002 110 110 TYR HE1 H 7.393 0.03 3 1003 110 110 TYR HE2 H 7.393 0.03 3 1004 110 110 TYR N N 117.334 0.3 1 1005 115 115 LEU H H 7.844 0.03 1 1006 115 115 LEU HA H 3.774 0.03 1 1007 115 115 LEU HB2 H 0.896 0.03 2 1008 115 115 LEU HB3 H -0.096 0.03 2 1009 115 115 LEU HD1 H -0.306 0.03 2 1010 115 115 LEU HD2 H -2.04 0.03 2 1011 115 115 LEU HG H 0.628 0.03 1 1012 115 115 LEU CA C 50.831 0.3 1 1013 115 115 LEU CB C 40.194 0.3 1 1014 115 115 LEU CD1 C 24.007 0.3 2 1015 115 115 LEU CD2 C 18.947 0.3 2 1016 115 115 LEU CG C 25.667 0.3 1 1017 115 115 LEU N N 122.402 0.3 1 1018 117 117 HIS HA H 4.32 0.03 1 1019 117 117 HIS HB2 H 2.92 0.03 2 1020 117 117 HIS HB3 H 2.92 0.03 2 1021 117 117 HIS HD2 H 7.661 0.03 1 1022 117 117 HIS CA C 56.157 0.3 1 1023 117 117 HIS CB C 29.897 0.3 1 1024 118 118 ILE H H 7.121 0.03 1 1025 118 118 ILE HA H 5.038 0.03 1 1026 118 118 ILE HB H 1.2 0.03 1 1027 118 118 ILE HG12 H 1.085 0.03 2 1028 118 118 ILE HG13 H 1.085 0.03 2 1029 118 118 ILE HG2 H 0.66 0.03 1 1030 118 118 ILE CA C 59.027 0.3 1 1031 118 118 ILE CB C 41.242 0.3 1 1032 118 118 ILE CG1 C 29.437 0.3 1 1033 118 118 ILE CG2 C 17.747 0.3 1 1034 118 118 ILE N N 126.745 0.3 1 1035 119 119 ASN H H 8.311 0.03 1 1036 119 119 ASN HA H 4.65 0.03 1 1037 119 119 ASN HB2 H 2.42 0.03 2 1038 119 119 ASN HB3 H 2.34 0.03 2 1039 119 119 ASN HD21 H 6.578 0.03 2 1040 119 119 ASN HD22 H 7.497 0.03 2 1041 119 119 ASN CA C 53.001 0.3 1 1042 119 119 ASN CB C 42.643 0.3 1 1043 119 119 ASN N N 123.353 0.3 1 1044 120 120 GLY H H 8.807 0.03 1 1045 120 120 GLY HA2 H 3.27 0.03 2 1046 120 120 GLY HA3 H 5.25 0.03 2 1047 120 120 GLY CA C 43.973 0.3 1 1048 120 120 GLY N N 113.25 0.3 1 1049 121 121 GLN H H 8.501 0.03 1 1050 121 121 GLN HA H 4.474 0.03 1 1051 121 121 GLN HB2 H 1.966 0.03 2 1052 121 121 GLN HB3 H 1.883 0.03 2 1053 121 121 GLN HG2 H 2.231 0.03 2 1054 121 121 GLN HG3 H 2.231 0.03 2 1055 121 121 GLN CA C 54.477 0.3 1 1056 121 121 GLN CB C 32.992 0.3 1 1057 121 121 GLN CG C 33.387 0.3 1 1058 121 121 GLN N N 121.023 0.3 1 1059 122 122 LEU H H 8.801 0.03 1 1060 122 122 LEU HA H 4.504 0.03 1 1061 122 122 LEU HB2 H 1.595 0.03 2 1062 122 122 LEU HB3 H 1.595 0.03 2 1063 122 122 LEU HD1 H 0.872 0.03 2 1064 122 122 LEU HG H 1.664 0.03 1 1065 122 122 LEU CA C 55.304 0.3 1 1066 122 122 LEU CB C 41.758 0.3 1 1067 122 122 LEU CD1 C 24.867 0.3 2 1068 122 122 LEU CG C 27.077 0.3 1 1069 122 122 LEU N N 126.054 0.3 1 1070 123 123 LEU H H 8.589 0.03 1 1071 123 123 LEU HA H 4.74 0.03 1 1072 123 123 LEU HB2 H 1.62 0.03 2 1073 123 123 LEU HB3 H 1.62 0.03 2 1074 123 123 LEU HD1 H 0.823 0.03 2 1075 123 123 LEU HD2 H 0.789 0.03 2 1076 123 123 LEU HG H 1.58 0.03 1 1077 123 123 LEU CA C 52.484 0.3 1 1078 123 123 LEU CB C 42.318 0.3 1 1079 123 123 LEU CD1 C 25.807 0.3 2 1080 123 123 LEU CD2 C 22.307 0.3 2 1081 123 123 LEU CG C 27.247 0.3 1 1082 123 123 LEU N N 126.894 0.3 1 1083 124 124 PRO HA H 4.398 0.03 1 1084 124 124 PRO HB2 H 2.31 0.03 2 1085 124 124 PRO HB3 H 2.31 0.03 2 1086 124 124 PRO HD2 H 3.562 0.03 2 1087 124 124 PRO HD3 H 3.714 0.03 2 1088 124 124 PRO HG2 H 1.944 0.03 2 1089 124 124 PRO HG3 H 1.944 0.03 2 1090 124 124 PRO CA C 62.927 0.3 1 1091 124 124 PRO CB C 32.135 0.3 1 1092 124 124 PRO CD C 50.389 0.3 1 1093 124 124 PRO CG C 27.727 0.3 1 1094 125 125 ASN H H 8.457 0.03 1 1095 125 125 ASN HA H 4.329 0.03 1 1096 125 125 ASN HB2 H 2.814 0.03 2 1097 125 125 ASN HB3 H 2.921 0.03 2 1098 125 125 ASN HD21 H 6.683 0.03 2 1099 125 125 ASN HD22 H 7.507 0.03 2 1100 125 125 ASN CA C 53.422 0.3 1 1101 125 125 ASN CB C 36.647 0.3 1 1102 125 125 ASN N N 114.336 0.3 1 1103 126 126 ASN H H 8.702 0.03 1 1104 126 126 ASN HA H 4.351 0.03 1 1105 126 126 ASN HB2 H 3.061 0.03 2 1106 126 126 ASN HB3 H 3.134 0.03 2 1107 126 126 ASN HD21 H 6.864 0.03 2 1108 126 126 ASN HD22 H 7.581 0.03 2 1109 126 126 ASN CA C 54.208 0.3 1 1110 126 126 ASN CB C 36.976 0.3 1 1111 126 126 ASN N N 112.539 0.3 1 1112 127 127 GLN H H 6.895 0.03 1 1113 127 127 GLN HA H 5.4 0.03 1 1114 127 127 GLN HB2 H 1.766 0.03 2 1115 127 127 GLN HB3 H 1.914 0.03 2 1116 127 127 GLN HG2 H 2.088 0.03 2 1117 127 127 GLN HG3 H 2.447 0.03 2 1118 127 127 GLN CA C 54.142 0.3 1 1119 127 127 GLN CB C 32.302 0.3 1 1120 127 127 GLN CG C 34.154 0.3 1 1121 127 127 GLN N N 114.685 0.3 1 1122 128 128 ILE H H 9.068 0.03 1 1123 128 128 ILE HA H 4.6 0.03 1 1124 128 128 ILE HB H 1.62 0.03 1 1125 128 128 ILE HD1 H 0.844 0.03 1 1126 128 128 ILE HG12 H 1.555 0.03 2 1127 128 128 ILE HG13 H 1.555 0.03 2 1128 128 128 ILE HG2 H 0.674 0.03 1 1129 128 128 ILE CA C 60.077 0.3 1 1130 128 128 ILE CB C 42.389 0.3 1 1131 128 128 ILE CD1 C 15.667 0.3 1 1132 128 128 ILE CG1 C 27.217 0.3 1 1133 128 128 ILE CG2 C 17.277 0.3 1 1134 128 128 ILE N N 120.642 0.3 1 1135 129 129 ALA H H 9.182 0.03 1 1136 129 129 ALA HA H 4.89 0.03 1 1137 129 129 ALA HB H 1.324 0.03 1 1138 129 129 ALA CA C 50.534 0.3 1 1139 129 129 ALA CB C 19.987 0.3 1 1140 129 129 ALA N N 129.57 0.3 1 1141 130 130 LEU H H 9.474 0.03 1 1142 130 130 LEU HA H 4.95 0.03 1 1143 130 130 LEU HB2 H 1.144 0.03 2 1144 130 130 LEU HB3 H 2.154 0.03 2 1145 130 130 LEU HD1 H 0.73 0.03 2 1146 130 130 LEU HD2 H 0.824 0.03 2 1147 130 130 LEU HG H 1.4 0.03 1 1148 130 130 LEU CA C 53.37 0.3 1 1149 130 130 LEU CB C 44.92 0.3 1 1150 130 130 LEU CD1 C 26.107 0.3 2 1151 130 130 LEU CD2 C 25.927 0.3 2 1152 130 130 LEU CG C 27.677 0.3 1 1153 130 130 LEU N N 130.362 0.3 1 1154 131 131 ARG H H 8.873 0.03 1 1155 131 131 ARG HA H 5.184 0.03 1 1156 131 131 ARG HB2 H 1.544 0.03 2 1157 131 131 ARG HB3 H 1.694 0.03 2 1158 131 131 ARG HD2 H 2.79 0.03 2 1159 131 131 ARG HD3 H 2.79 0.03 2 1160 131 131 ARG HG2 H 1.47 0.03 2 1161 131 131 ARG HG3 H 1.373 0.03 2 1162 131 131 ARG CA C 55.257 0.3 1 1163 131 131 ARG CB C 31.869 0.3 1 1164 131 131 ARG CD C 42.925 0.3 1 1165 131 131 ARG CG C 28.397 0.3 1 1166 131 131 ARG N N 129.02 0.3 1 1167 132 132 TYR H H 9.224 0.03 1 1168 132 132 TYR HA H 5.339 0.03 1 1169 132 132 TYR HB2 H 2.766 0.03 2 1170 132 132 TYR HB3 H 2.663 0.03 2 1171 132 132 TYR CA C 56.017 0.3 1 1172 132 132 TYR CB C 42.943 0.3 1 1173 132 132 TYR N N 128.779 0.3 1 1174 133 133 SER H H 8.293 0.03 1 1175 133 133 SER HA H 4.64 0.03 1 1176 133 133 SER HB2 H 3.714 0.03 2 1177 133 133 SER HB3 H 3.78 0.03 2 1178 133 133 SER CA C 57.907 0.3 1 1179 133 133 SER CB C 64.747 0.3 1 1180 133 133 SER N N 119.749 0.3 1 1181 134 134 SER H H 6.541 0.03 1 1182 134 134 SER HA H 4.92 0.03 1 1183 134 134 SER HB2 H 3.855 0.03 2 1184 134 134 SER HB3 H 4.039 0.03 2 1185 134 134 SER CA C 54.397 0.3 1 1186 134 134 SER CB C 65.657 0.3 1 1187 134 134 SER N N 118.766 0.3 1 1188 135 135 PRO HA H 4.595 0.03 1 1189 135 135 PRO HB2 H 2.079 0.03 2 1190 135 135 PRO HB3 H 2.379 0.03 2 1191 135 135 PRO HD2 H 3.754 0.03 2 1192 135 135 PRO HD3 H 3.97 0.03 2 1193 135 135 PRO CA C 63.457 0.3 1 1194 135 135 PRO CB C 31.909 0.3 1 1195 135 135 PRO CD C 51.084 0.3 1 1196 136 136 ARG H H 8.37 0.03 1 1197 136 136 ARG HA H 4.314 0.03 1 1198 136 136 ARG HB2 H 2.102 0.03 2 1199 136 136 ARG HB3 H 2.102 0.03 2 1200 136 136 ARG CA C 57.637 0.3 1 1201 136 136 ARG CB C 30.077 0.3 1 1202 136 136 ARG N N 116.867 0.3 1 1203 137 137 ARG H H 7.961 0.03 1 1204 137 137 ARG HA H 4.251 0.03 1 1205 137 137 ARG HB2 H 2.039 0.03 2 1206 137 137 ARG HB3 H 2.039 0.03 2 1207 137 137 ARG N N 112.372 0.3 1 1208 138 138 LEU H H 8.365 0.03 1 1209 138 138 LEU HA H 5.125 0.03 1 1210 138 138 LEU HB2 H 2.271 0.03 2 1211 138 138 LEU HB3 H 2.271 0.03 2 1212 138 138 LEU HD1 H 1.04 0.03 2 1213 138 138 LEU HD2 H 1.145 0.03 2 1214 138 138 LEU HG H 2.009 0.03 1 1215 138 138 LEU CA C 53.734 0.3 1 1216 138 138 LEU CB C 41.492 0.3 1 1217 138 138 LEU CD1 C 23.337 0.3 2 1218 138 138 LEU CD2 C 26.387 0.3 2 1219 138 138 LEU CG C 26.487 0.3 1 1220 138 138 LEU N N 121.88 0.3 1 1221 139 139 CYS H H 7.642 0.03 1 1222 139 139 CYS HA H 3.293 0.03 1 1223 139 139 CYS HB2 H 2.16 0.03 2 1224 139 139 CYS HB3 H 2.16 0.03 2 1225 139 139 CYS CA C 60.847 0.3 1 1226 139 139 CYS CB C 31.556 0.3 1 1227 139 139 CYS N N 121.575 0.3 1 1228 140 140 PHE H H 8.366 0.03 1 1229 140 140 PHE HA H 4.514 0.03 1 1230 140 140 PHE HB2 H 2.896 0.03 2 1231 140 140 PHE HB3 H 3.174 0.03 2 1232 140 140 PHE HD1 H 7.294 0.03 3 1233 140 140 PHE HD2 H 7.294 0.03 3 1234 140 140 PHE HE1 H 6.984 0.03 3 1235 140 140 PHE HE2 H 6.984 0.03 3 1236 140 140 PHE CA C 62.157 0.3 1 1237 140 140 PHE CB C 37.713 0.3 1 1238 140 140 PHE N N 121.854 0.3 1 1239 141 141 CYS H H 7.428 0.03 1 1240 141 141 CYS HA H 4.04 0.03 1 1241 141 141 CYS HB2 H 2.557 0.03 2 1242 141 141 CYS HB3 H 3.437 0.03 2 1243 141 141 CYS CA C 61.527 0.3 1 1244 141 141 CYS CB C 27.407 0.3 1 1245 141 141 CYS N N 121.612 0.3 1 1246 142 142 ALA H H 7.916 0.03 1 1247 142 142 ALA HA H 4.544 0.03 1 1248 142 142 ALA HB H 1.761 0.03 1 1249 142 142 ALA CA C 55.835 0.3 1 1250 142 142 ALA CB C 16.747 0.3 1 1251 142 142 ALA N N 120.811 0.3 1 1252 143 143 GLU H H 8.536 0.03 1 1253 143 143 GLU HA H 3.706 0.03 1 1254 143 143 GLU HB2 H 2.383 0.03 2 1255 143 143 GLU HB3 H 2.383 0.03 2 1256 143 143 GLU HG2 H 2.149 0.03 2 1257 143 143 GLU HG3 H 2.424 0.03 2 1258 143 143 GLU CA C 61.357 0.3 1 1259 143 143 GLU CB C 30.767 0.3 1 1260 143 143 GLU CG C 37.929 0.3 1 1261 143 143 GLU N N 116.515 0.3 1 1262 144 144 GLY H H 7.806 0.03 1 1263 144 144 GLY HA2 H 4.61 0.03 2 1264 144 144 GLY HA3 H 3.93 0.03 2 1265 144 144 GLY CA C 48.245 0.3 1 1266 144 144 GLY N N 104.548 0.3 1 1267 145 145 LEU H H 8.584 0.03 1 1268 145 145 LEU HA H 3.459 0.03 1 1269 145 145 LEU HB2 H 0.643 0.03 2 1270 145 145 LEU HB3 H 0.643 0.03 2 1271 145 145 LEU HD1 H -2.016 0.03 2 1272 145 145 LEU HD2 H -1.366 0.03 2 1273 145 145 LEU HG H 0.46 0.03 1 1274 145 145 LEU CA C 58.537 0.3 1 1275 145 145 LEU CB C 42.238 0.3 1 1276 145 145 LEU CD1 C 25.087 0.3 2 1277 145 145 LEU CD2 C 24.177 0.3 2 1278 145 145 LEU CG C 26.657 0.3 1 1279 145 145 LEU N N 124.785 0.3 1 1280 146 146 LEU H H 8.188 0.03 1 1281 146 146 LEU HA H 4.08 0.03 1 1282 146 146 LEU HB2 H 2.264 0.03 2 1283 146 146 LEU HB3 H 2.264 0.03 2 1284 146 146 LEU HD1 H 0.86 0.03 2 1285 146 146 LEU HG H 2.204 0.03 1 1286 146 146 LEU CA C 58.339 0.3 1 1287 146 146 LEU CB C 42.022 0.3 1 1288 146 146 LEU CD1 C 26.957 0.3 2 1289 146 146 LEU CG C 27.597 0.3 1 1290 146 146 LEU N N 119.24 0.3 1 1291 147 147 PHE H H 8.305 0.03 1 1292 147 147 PHE HA H 4.22 0.03 1 1293 147 147 PHE HB2 H 3.057 0.03 2 1294 147 147 PHE HB3 H 3.084 0.03 2 1295 147 147 PHE HD1 H 7.328 0.03 3 1296 147 147 PHE HD2 H 7.328 0.03 3 1297 147 147 PHE CA C 62.887 0.3 1 1298 147 147 PHE CB C 38.259 0.3 1 1299 147 147 PHE N N 118.702 0.3 1 1300 148 148 GLY H H 9.121 0.03 1 1301 148 148 GLY HA2 H 3.59 0.03 2 1302 148 148 GLY HA3 H 3.894 0.03 2 1303 148 148 GLY CA C 47.097 0.3 1 1304 148 148 GLY N N 110.49 0.3 1 1305 149 149 ALA H H 8.725 0.03 1 1306 149 149 ALA HA H 2.955 0.03 1 1307 149 149 ALA HB H 1.29 0.03 1 1308 149 149 ALA CA C 54.392 0.3 1 1309 149 149 ALA CB C 18.267 0.3 1 1310 149 149 ALA N N 129.157 0.3 1 1311 150 150 ALA H H 8.61 0.03 1 1312 150 150 ALA HA H 3.706 0.03 1 1313 150 150 ALA HB H 1.217 0.03 1 1314 150 150 ALA CA C 55.897 0.3 1 1315 150 150 ALA CB C 17.157 0.3 1 1316 150 150 ALA N N 121.903 0.3 1 1317 151 151 GLN H H 7.964 0.03 1 1318 151 151 GLN HA H 4.099 0.03 1 1319 151 151 GLN HB2 H 2.274 0.03 2 1320 151 151 GLN HB3 H 2.35 0.03 2 1321 151 151 GLN HG2 H 2.41 0.03 2 1322 151 151 GLN HG3 H 2.577 0.03 2 1323 151 151 GLN CA C 58.517 0.3 1 1324 151 151 GLN CB C 28.147 0.3 1 1325 151 151 GLN CG C 33.852 0.3 1 1326 151 151 GLN N N 118.452 0.3 1 1327 152 152 HIS H H 8.021 0.03 1 1328 152 152 HIS HA H 4.076 0.03 1 1329 152 152 HIS HB2 H 3.114 0.03 2 1330 152 152 HIS HB3 H 3.39 0.03 2 1331 152 152 HIS CA C 59.407 0.3 1 1332 152 152 HIS CB C 30.847 0.3 1 1333 152 152 HIS N N 121.818 0.3 1 1334 153 153 PHE H H 7.643 0.03 1 1335 153 153 PHE HA H 4.502 0.03 1 1336 153 153 PHE HB2 H 2.7 0.03 2 1337 153 153 PHE HB3 H 3.9 0.03 2 1338 153 153 PHE HD1 H 7.63 0.03 3 1339 153 153 PHE HD2 H 7.63 0.03 3 1340 153 153 PHE CA C 58.577 0.3 1 1341 153 153 PHE CB C 39.797 0.3 1 1342 153 153 PHE N N 114.014 0.3 1 1343 154 154 GLN H H 7.999 0.03 1 1344 154 154 GLN HA H 3.814 0.03 1 1345 154 154 GLN HB2 H 2.266 0.03 2 1346 154 154 GLN HB3 H 2.187 0.03 2 1347 154 154 GLN HG2 H 2.23 0.03 2 1348 154 154 GLN HG3 H 2.23 0.03 2 1349 154 154 GLN CA C 56.567 0.3 1 1350 154 154 GLN CB C 26.127 0.3 1 1351 154 154 GLN CG C 34.147 0.3 1 1352 154 154 GLN N N 117.18 0.3 1 1353 155 155 GLN H H 8.519 0.03 1 1354 155 155 GLN HA H 4.474 0.03 1 1355 155 155 GLN HB2 H 1.61 0.03 2 1356 155 155 GLN HB3 H 1.86 0.03 2 1357 155 155 GLN HE21 H 7.305 0.03 2 1358 155 155 GLN HE22 H 7.855 0.03 2 1359 155 155 GLN HG2 H 1.684 0.03 2 1360 155 155 GLN HG3 H 1.684 0.03 2 1361 155 155 GLN CA C 52.829 0.3 1 1362 155 155 GLN CB C 31.858 0.3 1 1363 155 155 GLN CG C 34.282 0.3 1 1364 155 155 GLN N N 119.51 0.3 1 1365 156 156 LYS H H 8.938 0.03 1 1366 156 156 LYS HA H 4.43 0.03 1 1367 156 156 LYS HB2 H 1.764 0.03 2 1368 156 156 LYS HB3 H 1.764 0.03 2 1369 156 156 LYS HD2 H 1.61 0.03 2 1370 156 156 LYS HD3 H 1.61 0.03 2 1371 156 156 LYS HE2 H 2.949 0.03 2 1372 156 156 LYS HE3 H 2.949 0.03 2 1373 156 156 LYS HG2 H 1.456 0.03 2 1374 156 156 LYS HG3 H 1.324 0.03 2 1375 156 156 LYS CA C 56.267 0.3 1 1376 156 156 LYS CB C 32.602 0.3 1 1377 156 156 LYS CD C 29.247 0.3 1 1378 156 156 LYS CE C 41.847 0.3 1 1379 156 156 LYS CG C 25.127 0.3 1 1380 156 156 LYS N N 128.916 0.3 1 1381 157 157 ILE H H 8.304 0.03 1 1382 157 157 ILE HA H 5.464 0.03 1 1383 157 157 ILE HB H 1.482 0.03 1 1384 157 157 ILE HD1 H 0.079 0.03 1 1385 157 157 ILE HG12 H 0.592 0.03 2 1386 157 157 ILE HG13 H 0.941 0.03 2 1387 157 157 ILE HG2 H 0.204 0.03 1 1388 157 157 ILE CA C 58.947 0.3 1 1389 157 157 ILE CB C 43.763 0.3 1 1390 157 157 ILE CD1 C 14.317 0.3 1 1391 157 157 ILE CG1 C 24.807 0.3 1 1392 157 157 ILE CG2 C 18.347 0.3 1 1393 157 157 ILE N N 117.955 0.3 1 1394 158 158 GLN H H 8.302 0.03 1 1395 158 158 GLN HA H 4.689 0.03 1 1396 158 158 GLN HB2 H 2.056 0.03 2 1397 158 158 GLN HB3 H 1.891 0.03 2 1398 158 158 GLN HG2 H 2.337 0.03 2 1399 158 158 GLN HG3 H 2.337 0.03 2 1400 158 158 GLN CA C 54.889 0.3 1 1401 158 158 GLN CB C 32.711 0.3 1 1402 158 158 GLN CG C 33.599 0.3 1 1403 158 158 GLN N N 117.962 0.3 1 1404 159 159 ILE H H 9.014 0.03 1 1405 159 159 ILE HA H 5.051 0.03 1 1406 159 159 ILE HB H 1.675 0.03 1 1407 159 159 ILE HD1 H 0.424 0.03 1 1408 159 159 ILE HG12 H 0.672 0.03 2 1409 159 159 ILE HG13 H 1.234 0.03 2 1410 159 159 ILE HG2 H 0.66 0.03 1 1411 159 159 ILE CA C 60.587 0.3 1 1412 159 159 ILE CB C 41.217 0.3 1 1413 159 159 ILE CD1 C 14.687 0.3 1 1414 159 159 ILE CG1 C 28.217 0.3 1 1415 159 159 ILE CG2 C 17.817 0.3 1 1416 159 159 ILE N N 122.134 0.3 1 1417 160 160 SER H H 9.214 0.03 1 1418 160 160 SER HA H 4.81 0.03 1 1419 160 160 SER HB2 H 3.91 0.03 2 1420 160 160 SER HB3 H 3.91 0.03 2 1421 160 160 SER CA C 56.917 0.3 1 1422 160 160 SER CB C 63.997 0.3 1 1423 160 160 SER N N 124.838 0.3 1 1424 161 161 HIS H H 9.372 0.03 1 1425 161 161 HIS HA H 5.522 0.03 1 1426 161 161 HIS HB2 H 2.637 0.03 2 1427 161 161 HIS HB3 H 3.38 0.03 2 1428 161 161 HIS HD2 H 6.726 0.03 1 1429 161 161 HIS CA C 52.638 0.3 1 1430 161 161 HIS CB C 31.298 0.3 1 1431 161 161 HIS N N 131.498 0.3 1 1432 162 162 ASP H H 8.721 0.03 1 1433 162 162 ASP HA H 4.627 0.03 1 1434 162 162 ASP HB2 H 2.54 0.03 2 1435 162 162 ASP HB3 H 2.799 0.03 2 1436 162 162 ASP CA C 56.257 0.3 1 1437 162 162 ASP CB C 42.157 0.3 1 1438 162 162 ASP N N 121.492 0.3 1 1439 163 163 THR H H 7.832 0.03 1 1440 163 163 THR HA H 4.26 0.03 1 1441 163 163 THR HB H 3.814 0.03 1 1442 163 163 THR HG2 H 0.856 0.03 1 1443 163 163 THR CA C 62.447 0.3 1 1444 163 163 THR CB C 69.667 0.3 1 1445 163 163 THR CG2 C 21.037 0.3 1 1446 163 163 THR N N 118.159 0.3 1 1447 164 164 CYS H H 8.859 0.03 1 1448 164 164 CYS HA H 6.209 0.03 1 1449 164 164 CYS HB2 H 2.726 0.03 2 1450 164 164 CYS HB3 H 2.862 0.03 2 1451 164 164 CYS CA C 56.047 0.3 1 1452 164 164 CYS CB C 32.54 0.3 1 1453 164 164 CYS N N 129.123 0.3 1 1454 165 165 MET H H 10.113 0.03 1 1455 165 165 MET HA H 4.618 0.03 1 1456 165 165 MET HB2 H 1.829 0.03 2 1457 165 165 MET HB3 H 2.088 0.03 2 1458 165 165 MET CA C 58.127 0.3 1 1459 165 165 MET CB C 34.307 0.3 1 1460 165 165 MET N N 137.251 0.3 1 1461 166 166 HIS H H 10.293 0.03 1 1462 166 166 HIS HA H 4.497 0.03 1 1463 166 166 HIS HB2 H 3.169 0.03 2 1464 166 166 HIS HB3 H 3.622 0.03 2 1465 166 166 HIS HD1 H 7.139 0.03 1 1466 166 166 HIS CA C 58.897 0.3 1 1467 166 166 HIS CB C 30.747 0.3 1 1468 166 166 HIS N N 121.332 0.3 1 1469 167 167 THR H H 7.816 0.03 1 1470 167 167 THR HA H 4.664 0.03 1 1471 167 167 THR HB H 4.7 0.03 1 1472 167 167 THR HG2 H 1.174 0.03 1 1473 167 167 THR CA C 59.897 0.3 1 1474 167 167 THR CB C 67.587 0.3 1 1475 167 167 THR CG2 C 21.887 0.3 1 1476 167 167 THR N N 108.277 0.3 1 1477 168 168 GLY H H 7.46 0.03 1 1478 168 168 GLY HA2 H 3.678 0.03 2 1479 168 168 GLY HA3 H 4.499 0.03 2 1480 168 168 GLY CA C 45.385 0.3 1 1481 168 168 GLY N N 107.336 0.3 1 1482 169 169 ALA H H 7.452 0.03 1 1483 169 169 ALA HA H 4.534 0.03 1 1484 169 169 ALA HB H 1.344 0.03 1 1485 169 169 ALA CA C 51.551 0.3 1 1486 169 169 ALA CB C 21.017 0.3 1 1487 169 169 ALA N N 123.519 0.3 1 1488 170 170 ASP H H 8.581 0.03 1 1489 170 170 ASP HA H 4.576 0.03 1 1490 170 170 ASP HB2 H 3.034 0.03 2 1491 170 170 ASP HB3 H 2.63 0.03 2 1492 170 170 ASP CA C 53.447 0.3 1 1493 170 170 ASP CB C 40.064 0.3 1 1494 170 170 ASP N N 117.314 0.3 1 1495 171 171 HIS H H 7.646 0.03 1 1496 171 171 HIS HA H 4.903 0.03 1 1497 171 171 HIS HB3 H 3.02 0.03 2 1498 171 171 HIS CA C 54.416 0.3 1 1499 171 171 HIS CB C 30.347 0.3 1 1500 171 171 HIS N N 116.355 0.3 1 1501 172 172 CYS H H 9.665 0.03 1 1502 172 172 CYS HA H 4.88 0.03 1 1503 172 172 CYS HB2 H 2.89 0.03 2 1504 172 172 CYS HB3 H 3.094 0.03 2 1505 172 172 CYS CA C 57.437 0.3 1 1506 172 172 CYS CB C 32.96 0.3 1 1507 172 172 CYS N N 115.521 0.3 1 1508 173 173 MET H H 7.919 0.03 1 1509 173 173 MET HA H 5.451 0.03 1 1510 173 173 MET HB2 H 1.91 0.03 2 1511 173 173 MET HB3 H 2.125 0.03 2 1512 173 173 MET HG2 H 2.317 0.03 2 1513 173 173 MET HG3 H 2.7 0.03 2 1514 173 173 MET CA C 52.749 0.3 1 1515 173 173 MET CB C 32.759 0.3 1 1516 173 173 MET CG C 31.409 0.3 1 1517 173 173 MET N N 121.295 0.3 1 1518 174 174 LEU H H 9.353 0.03 1 1519 174 174 LEU HA H 5.02 0.03 1 1520 174 174 LEU HB2 H 1.2 0.03 2 1521 174 174 LEU HB3 H 1.903 0.03 2 1522 174 174 LEU HD1 H 0.397 0.03 2 1523 174 174 LEU HD2 H 0.334 0.03 2 1524 174 174 LEU HG H 1.094 0.03 1 1525 174 174 LEU CA C 54.153 0.3 1 1526 174 174 LEU CB C 41.165 0.3 1 1527 174 174 LEU CD1 C 24.617 0.3 2 1528 174 174 LEU CD2 C 25.297 0.3 2 1529 174 174 LEU CG C 29.437 0.3 1 1530 174 174 LEU N N 130.568 0.3 1 1531 175 175 ILE H H 8.889 0.03 1 1532 175 175 ILE HA H 4.84 0.03 1 1533 175 175 ILE HB H 2.088 0.03 1 1534 175 175 ILE HD1 H 0.749 0.03 1 1535 175 175 ILE HG12 H 1.22 0.03 2 1536 175 175 ILE HG13 H 1.438 0.03 2 1537 175 175 ILE HG2 H 0.7 0.03 1 1538 175 175 ILE CA C 58.847 0.3 1 1539 175 175 ILE CB C 36.221 0.3 1 1540 175 175 ILE CD1 C 11.157 0.3 1 1541 175 175 ILE CG1 C 27.047 0.3 1 1542 175 175 ILE CG2 C 17.397 0.3 1 1543 175 175 ILE N N 123.439 0.3 1 1544 176 176 ILE H H 9.765 0.03 1 1545 176 176 ILE HA H 4.604 0.03 1 1546 176 176 ILE HB H 1.976 0.03 1 1547 176 176 ILE HD1 H 0.944 0.03 1 1548 176 176 ILE HG12 H 1.72 0.03 2 1549 176 176 ILE HG13 H 1.72 0.03 2 1550 176 176 ILE HG2 H 0.927 0.03 1 1551 176 176 ILE CA C 60.247 0.3 1 1552 176 176 ILE CB C 40.088 0.3 1 1553 176 176 ILE CD1 C 16.807 0.3 1 1554 176 176 ILE CG1 C 27.917 0.3 1 1555 176 176 ILE CG2 C 19.327 0.3 1 1556 176 176 ILE N N 130.878 0.3 1 1557 177 177 GLU H H 9.211 0.03 1 1558 177 177 GLU HA H 4.83 0.03 1 1559 177 177 GLU HB2 H 1.979 0.03 2 1560 177 177 GLU HB3 H 1.858 0.03 2 1561 177 177 GLU HG2 H 2.09 0.03 2 1562 177 177 GLU HG3 H 2.09 0.03 2 1563 177 177 GLU CA C 54.574 0.3 1 1564 177 177 GLU CB C 32.524 0.3 1 1565 177 177 GLU CG C 36.412 0.3 1 1566 177 177 GLU N N 127.491 0.3 1 1567 178 178 LEU H H 8.739 0.03 1 1568 178 178 LEU HA H 4.434 0.03 1 1569 178 178 LEU HB2 H 1.744 0.03 2 1570 178 178 LEU HB3 H 1.51 0.03 2 1571 178 178 LEU HD1 H 0.874 0.03 2 1572 178 178 LEU HD2 H 0.79 0.03 2 1573 178 178 LEU HG H 1.5 0.03 1 1574 178 178 LEU CA C 55.891 0.3 1 1575 178 178 LEU CB C 40.987 0.3 1 1576 178 178 LEU CD1 C 24.937 0.3 2 1577 178 178 LEU CD2 C 25.307 0.3 2 1578 178 178 LEU CG C 29.497 0.3 1 1579 178 178 LEU N N 128.503 0.3 1 1580 179 179 GLN H H 8.088 0.03 1 1581 179 179 GLN HA H 4.476 0.03 1 1582 179 179 GLN HB2 H 1.68 0.03 2 1583 179 179 GLN HB3 H 1.967 0.03 2 1584 179 179 GLN HG2 H 2.115 0.03 2 1585 179 179 GLN HG3 H 2.115 0.03 2 1586 179 179 GLN CA C 54.445 0.3 1 1587 179 179 GLN CB C 30.367 0.3 1 1588 179 179 GLN CG C 33.567 0.3 1 1589 179 179 GLN N N 122.724 0.3 1 1590 180 180 ASN H H 8.587 0.03 1 1591 180 180 ASN HA H 4.808 0.03 1 1592 180 180 ASN HB2 H 2.859 0.03 2 1593 180 180 ASN HB3 H 2.625 0.03 2 1594 180 180 ASN CA C 52.867 0.3 1 1595 180 180 ASN CB C 40.052 0.3 1 1596 180 180 ASN N N 121.347 0.3 1 1597 181 181 ASP H H 8.124 0.03 1 1598 181 181 ASP N N 126.009 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 CBCA(CO)NH' '3D HBHA(CO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '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 HEM _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 HHB H 9.493 0.03 . 2 . 1 HEM HHD H 9.569 0.03 . 3 . 1 HEM HBC1 H 5.985 0.03 . 4 . 1 HEM HMA1 H 3.629 0.03 . 5 . 1 HEM HMC1 H 3.261 0.03 . 6 . 1 HEM HHA H 9.545 0.03 . 7 . 1 HEM HBC2 H 5.578 0.03 . 8 . 1 HEM HAB H 8.047 0.03 . 9 . 1 HEM HHC H 9.518 0.03 . 10 . 1 HEM HBB1 H 5.416 0.03 . 11 . 1 HEM HAC H 8.135 0.03 . 12 . 1 HEM HMD1 H 2.659 0.03 . 13 . 1 HEM HBB2 H 5.595 0.03 . stop_ save_ save_assigned_chem_shift_list_1_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCO' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '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 IMD _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 IMD HD1 H 10.596 0.03 . stop_ save_