data_27254 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Molten globule of L94G mutant of horse cytochrome-c ; _BMRB_accession_number 27254 _BMRB_flat_file_name bmr27254.str _Entry_type original _Submission_date 2017-09-15 _Accession_date 2017-09-15 _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 Naiyer Abdullah . . 2 Islam Asimul . . 3 Hassan Md.Imtaiyaz . . 4 Sundd Monica . . 5 Ahmad Faizan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 617 "13C chemical shifts" 453 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-11-08 original BMRB . stop_ _Original_release_date 2017-09-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone and side chain 1H, 15N and 13C chemical shift assignments of the molten globule state of L94G mutant of horse cytochrome-c ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31686356 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Naiyer Abdullah . . 2 Islam Asimul . . 3 Hassan Md.Imtaiyaz . . 4 Ahmad Faizan . . 5 Sundd Monica . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'horse cytochrome c' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'horse cytochrome c' $Cyt_c 'HEME C' $entity_HEC 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_Cyt_c _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cyt_c _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; GDVEKGKKIFVQKCAQCHTV EKGGKHKTGPNLHGLFGRKT GQAPGFTYIDANKNKGITWK EETLMEYLENPKKYIPGTKM IFAGIKKKTEREDGIAYLKK ATNE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ASP 3 3 VAL 4 4 GLU 5 5 LYS 6 6 GLY 7 7 LYS 8 8 LYS 9 9 ILE 10 10 PHE 11 11 VAL 12 12 GLN 13 13 LYS 14 14 CYS 15 15 ALA 16 16 GLN 17 17 CYS 18 18 HIS 19 19 THR 20 20 VAL 21 21 GLU 22 22 LYS 23 23 GLY 24 24 GLY 25 25 LYS 26 26 HIS 27 27 LYS 28 28 THR 29 29 GLY 30 30 PRO 31 31 ASN 32 32 LEU 33 33 HIS 34 34 GLY 35 35 LEU 36 36 PHE 37 37 GLY 38 38 ARG 39 39 LYS 40 40 THR 41 41 GLY 42 42 GLN 43 43 ALA 44 44 PRO 45 45 GLY 46 46 PHE 47 47 THR 48 48 TYR 49 49 THR 50 50 ASP 51 51 ALA 52 52 ASN 53 53 LYS 54 54 ASN 55 55 LYS 56 56 GLY 57 57 ILE 58 58 THR 59 59 TRP 60 60 LYS 61 61 GLU 62 62 GLU 63 63 THR 64 64 LEU 65 65 MET 66 66 GLU 67 67 TYR 68 68 LEU 69 69 GLU 70 70 ASN 71 71 PRO 72 72 LYS 73 73 LYS 74 74 TYR 75 75 ILE 76 76 PRO 77 77 GLY 78 78 THR 79 79 LYS 80 80 MET 81 81 ILE 82 82 PHE 83 83 ALA 84 84 GLY 85 85 ILE 86 86 LYS 87 87 LYS 88 88 LYS 89 89 THR 90 90 GLU 91 91 ARG 92 92 GLU 93 93 ASP 94 94 GLY 95 95 ILE 96 96 ALA 97 97 TYR 98 98 LEU 99 99 LYS 100 100 LYS 101 101 ALA 102 102 THR 103 103 ASN 104 104 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_HEC _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'HEME C' _BMRB_code HEC _PDB_code HEC _Molecular_mass 618.503 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons 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 . ? HBB3 HBB3 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 . ? HBC3 HBC3 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 ? ? DOUB CHD C4C ? ? SING 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 ? ? SING NB C1B ? ? SING NB C4B ? ? DOUB C1B C2B ? ? SING C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? DOUB C3B CAB ? ? SING CMB HMB1 ? ? SING CMB HMB2 ? ? SING CMB HMB3 ? ? SING CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB1 ? ? SING CBB HBB2 ? ? SING CBB HBB3 ? ? SING NC C1C ? ? SING NC C4C ? ? DOUB C1C C2C ? ? SING C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? DOUB C3C CAC ? ? SING CMC HMC1 ? ? SING CMC HMC2 ? ? SING CMC HMC3 ? ? SING CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC1 ? ? SING CBC HBC2 ? ? SING CBC HBC3 ? ? SING ND C1D ? ? SING ND C4D ? ? DOUB C1D C2D ? ? SING C2D C3D ? ? SING C2D CMD ? ? DOUB 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 $Cyt_c Horse 9796 Eukaryota Metazoa Equus caballus 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 $Cyt_c 'recombinant technology' . Escherichia coli . pBTR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Cyt_c 2 mM '[U-99% 13C; U-99% 15N]' NaCl 0.1 M 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY_CARA _Saveframe_category software _Name SPARKY_CARA _Version . loop_ _Vendor _Address _Electronic_address Goddard . . 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 30 . mM pH 6 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D C(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'horse cytochrome c' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.726 0.020 2 2 1 1 GLY HA3 H 3.203 0.020 2 3 1 1 GLY C C 167.296 0.3 1 4 1 1 GLY CA C 42.950 0.3 1 5 2 2 ASP H H 9.330 0.020 1 6 2 2 ASP HA H 4.770 0.020 1 7 2 2 ASP HB2 H 2.651 0.020 2 8 2 2 ASP HB3 H 2.300 0.020 2 9 2 2 ASP C C 175.193 0.3 1 10 2 2 ASP CA C 52.793 0.3 1 11 2 2 ASP CB C 43.093 0.3 1 12 2 2 ASP N N 124.727 0.3 1 13 3 3 VAL H H 8.562 0.020 1 14 3 3 VAL HA H 3.425 0.020 1 15 3 3 VAL HB H 2.081 0.020 1 16 3 3 VAL HG1 H 0.973 0.020 1 17 3 3 VAL HG2 H 0.935 0.020 1 18 3 3 VAL C C 176.602 0.3 1 19 3 3 VAL CA C 66.498 0.3 1 20 3 3 VAL CB C 32.090 0.3 1 21 3 3 VAL CG1 C 22.276 0.3 1 22 3 3 VAL CG2 C 22.277 0.3 1 23 3 3 VAL N N 124.012 0.3 1 24 4 4 GLU H H 8.030 0.020 1 25 4 4 GLU HA H 4.025 0.020 1 26 4 4 GLU HB2 H 2.029 0.020 2 27 4 4 GLU HB3 H 2.066 0.020 2 28 4 4 GLU HG2 H 2.257 0.020 2 29 4 4 GLU HG3 H 2.201 0.020 2 30 4 4 GLU C C 179.607 0.3 1 31 4 4 GLU CA C 59.423 0.3 1 32 4 4 GLU CB C 28.893 0.3 1 33 4 4 GLU CG C 36.413 0.3 1 34 4 4 GLU N N 120.624 0.3 1 35 5 5 LYS H H 8.040 0.020 1 36 5 5 LYS HA H 3.886 0.020 1 37 5 5 LYS HB2 H 1.593 0.020 2 38 5 5 LYS HB3 H 1.551 0.020 2 39 5 5 LYS HG2 H 1.245 0.020 2 40 5 5 LYS HG3 H 1.393 0.020 2 41 5 5 LYS HE2 H 2.579 0.020 1 42 5 5 LYS C C 179.899 0.3 1 43 5 5 LYS CA C 59.729 0.3 1 44 5 5 LYS CB C 32.597 0.3 1 45 5 5 LYS CG C 27.217 0.3 1 46 5 5 LYS CD C 29.454 0.3 1 47 5 5 LYS CE C 42.299 0.3 1 48 5 5 LYS N N 120.915 0.3 1 49 6 6 GLY H H 8.570 0.020 1 50 6 6 GLY HA2 H 3.168 0.020 2 51 6 6 GLY HA3 H 3.898 0.020 2 52 6 6 GLY C C 173.491 0.3 1 53 6 6 GLY CA C 46.975 0.3 1 54 6 6 GLY N N 106.846 0.3 1 55 7 7 LYS H H 7.913 0.020 1 56 7 7 LYS HA H 2.238 0.020 1 57 7 7 LYS HB2 H 1.665 0.020 2 58 7 7 LYS HB3 H 1.387 0.020 2 59 7 7 LYS HG2 H 0.851 0.020 1 60 7 7 LYS HD2 H 1.705 0.020 1 61 7 7 LYS HE2 H 2.917 0.020 1 62 7 7 LYS C C 176.682 0.3 1 63 7 7 LYS CA C 59.476 0.3 1 64 7 7 LYS CB C 31.905 0.3 1 65 7 7 LYS CG C 25.156 0.3 1 66 7 7 LYS CD C 29.646 0.3 1 67 7 7 LYS CE C 42.175 0.3 1 68 7 7 LYS N N 124.614 0.3 1 69 8 8 LYS H H 6.761 0.020 1 70 8 8 LYS HA H 3.823 0.020 1 71 8 8 LYS HB2 H 1.769 0.020 1 72 8 8 LYS HG2 H 1.294 0.020 1 73 8 8 LYS HD2 H 1.499 0.020 1 74 8 8 LYS HE2 H 2.871 0.020 1 75 8 8 LYS C C 178.516 0.3 1 76 8 8 LYS CA C 59.821 0.3 1 77 8 8 LYS CB C 31.761 0.3 1 78 8 8 LYS CG C 24.026 0.3 1 79 8 8 LYS CD C 28.563 0.3 1 80 8 8 LYS CE C 42.133 0.3 1 81 8 8 LYS N N 116.497 0.3 1 82 9 9 ILE H H 7.325 0.020 1 83 9 9 ILE HA H 3.422 0.020 1 84 9 9 ILE HB H 1.560 0.020 1 85 9 9 ILE HG12 H 0.898 0.020 2 86 9 9 ILE HG13 H 1.423 0.020 2 87 9 9 ILE HG2 H 0.193 0.020 1 88 9 9 ILE HD1 H 0.618 0.020 1 89 9 9 ILE C C 175.911 0.3 1 90 9 9 ILE CA C 64.370 0.3 1 91 9 9 ILE CB C 37.773 0.3 1 92 9 9 ILE CG1 C 28.694 0.3 1 93 9 9 ILE CG2 C 15.974 0.3 1 94 9 9 ILE CD1 C 13.809 0.3 1 95 9 9 ILE N N 119.117 0.3 1 96 10 10 PHE H H 8.234 0.020 1 97 10 10 PHE HA H 3.474 0.020 1 98 10 10 PHE HB2 H 3.062 0.020 2 99 10 10 PHE HB3 H 2.720 0.020 2 100 10 10 PHE HD1 H 6.736 0.020 3 101 10 10 PHE HD2 H 7.489 0.020 3 102 10 10 PHE HE1 H 8.249 0.020 3 103 10 10 PHE HE2 H 7.589 0.020 3 104 10 10 PHE HZ H 8.694 0.020 1 105 10 10 PHE C C 178.038 0.3 1 106 10 10 PHE CA C 62.690 0.3 1 107 10 10 PHE CB C 40.439 0.3 1 108 10 10 PHE CD1 C 131.016 0.3 1 109 10 10 PHE CD2 C 135.232 0.3 1 110 10 10 PHE CE1 C 134.471 0.3 1 111 10 10 PHE CE2 C 133.279 0.3 1 112 10 10 PHE CZ C 128.741 0.3 1 113 10 10 PHE N N 120.546 0.3 1 114 11 11 VAL H H 8.942 0.020 1 115 11 11 VAL HA H 3.809 0.020 1 116 11 11 VAL HB H 2.173 0.020 1 117 11 11 VAL HG1 H 1.030 0.020 1 118 11 11 VAL HG2 H 1.237 0.020 1 119 11 11 VAL C C 177.160 0.3 1 120 11 11 VAL CA C 66.902 0.3 1 121 11 11 VAL CB C 31.883 0.3 1 122 11 11 VAL CG1 C 21.443 0.3 1 123 11 11 VAL CG2 C 23.115 0.3 1 124 11 11 VAL N N 121.796 0.3 1 125 12 12 GLN H H 7.845 0.020 1 126 12 12 GLN HA H 4.089 0.020 1 127 12 12 GLN HB2 H 1.975 0.020 2 128 12 12 GLN HB3 H 1.897 0.020 2 129 12 12 GLN HG2 H 2.235 0.020 2 130 12 12 GLN HG3 H 2.502 0.020 2 131 12 12 GLN HE21 H 7.405 0.020 1 132 12 12 GLN HE22 H 6.732 0.020 1 133 12 12 GLN C C 177.559 0.3 1 134 12 12 GLN CA C 58.800 0.3 1 135 12 12 GLN CB C 29.626 0.3 1 136 12 12 GLN CG C 34.430 0.3 1 137 12 12 GLN N N 116.994 0.3 1 138 13 13 LYS H H 8.290 0.020 1 139 13 13 LYS HA H 4.281 0.020 1 140 13 13 LYS HB2 H 1.133 0.020 2 141 13 13 LYS HB3 H 0.767 0.020 2 142 13 13 LYS HG2 H 1.053 0.020 1 143 13 13 LYS HD2 H 1.047 0.020 2 144 13 13 LYS HD3 H 1.262 0.020 2 145 13 13 LYS HE2 H 2.658 0.020 1 146 13 13 LYS C C 176.017 0.3 1 147 13 13 LYS CA C 56.713 0.3 1 148 13 13 LYS CB C 34.746 0.3 1 149 13 13 LYS CG C 25.923 0.3 1 150 13 13 LYS CD C 29.217 0.3 1 151 13 13 LYS CE C 42.311 0.3 1 152 13 13 LYS N N 112.349 0.3 1 153 14 14 CYS H H 7.989 0.020 1 154 14 14 CYS HA H 4.410 0.020 1 155 14 14 CYS HB2 H 2.661 0.020 2 156 14 14 CYS HB3 H 1.432 0.020 2 157 14 14 CYS C C 177.825 0.3 1 158 14 14 CYS CA C 54.429 0.3 1 159 14 14 CYS CB C 37.582 0.3 1 160 14 14 CYS N N 114.883 0.3 1 161 15 15 ALA H H 8.022 0.020 1 162 15 15 ALA HA H 5.934 0.020 1 163 15 15 ALA HB H 2.173 0.020 1 164 15 15 ALA C C 177.932 0.3 1 165 15 15 ALA CA C 55.645 0.3 1 166 15 15 ALA CB C 20.449 0.3 1 167 15 15 ALA N N 123.005 0.3 1 168 16 16 GLN H H 9.857 0.020 1 169 16 16 GLN HA H 4.672 0.020 1 170 16 16 GLN HB2 H 2.607 0.020 2 171 16 16 GLN HB3 H 2.385 0.020 2 172 16 16 GLN HG2 H 2.935 0.020 2 173 16 16 GLN HG3 H 2.785 0.020 2 174 16 16 GLN HE21 H 7.447 0.020 1 175 16 16 GLN HE22 H 6.680 0.020 1 176 16 16 GLN C C 177.187 0.3 1 177 16 16 GLN CA C 59.260 0.3 1 178 16 16 GLN CB C 28.929 0.3 1 179 16 16 GLN CG C 34.171 0.3 1 180 16 16 GLN N N 117.441 0.3 1 181 17 17 CYS H H 9.569 0.020 1 182 17 17 CYS HA H 5.913 0.020 1 183 17 17 CYS HB2 H 7.024 0.020 2 184 17 17 CYS HB3 H 1.974 0.020 2 185 17 17 CYS C C 174.954 0.3 1 186 17 17 CYS CA C 58.429 0.3 1 187 17 17 CYS CB C 35.947 0.3 1 188 17 17 CYS N N 113.820 0.3 1 189 18 18 HIS H H 10.818 0.020 1 190 18 18 HIS HA H 8.958 0.020 1 191 18 18 HIS HB2 H -0.512 0.020 2 192 18 18 HIS HB3 H 8.817 0.020 2 193 18 18 HIS C C 176.336 0.3 1 194 18 18 HIS CA C 76.429 0.3 1 195 18 18 HIS CB C 26.595 0.3 1 196 18 18 HIS N N 118.418 0.3 1 197 19 19 THR H H 10.624 0.020 1 198 19 19 THR HA H 6.184 0.020 1 199 19 19 THR HB H 5.512 0.020 1 200 19 19 THR HG1 H 8.884 0.020 1 201 19 19 THR HG2 H 2.167 0.020 1 202 19 19 THR C C 175.485 0.3 1 203 19 19 THR CA C 61.107 0.3 1 204 19 19 THR CB C 72.791 0.3 1 205 19 19 THR CG2 C 22.918 0.3 1 206 19 19 THR N N 113.994 0.3 1 207 20 20 VAL H H 8.834 0.020 1 208 20 20 VAL HA H 4.982 0.020 1 209 20 20 VAL HB H 2.171 0.020 1 210 20 20 VAL HG1 H 0.935 0.020 1 211 20 20 VAL HG2 H 1.016 0.020 1 212 20 20 VAL C C 182.398 0.3 1 213 20 20 VAL CA C 62.412 0.3 1 214 20 20 VAL CB C 34.643 0.3 1 215 20 20 VAL CG1 C 21.407 0.3 1 216 20 20 VAL CG2 C 18.910 0.3 1 217 20 20 VAL N N 111.249 0.3 1 218 21 21 GLU H H 9.550 0.020 1 219 21 21 GLU HA H 4.616 0.020 1 220 21 21 GLU HB2 H 2.188 0.020 1 221 21 21 GLU HG2 H 2.498 0.020 1 222 21 21 GLU C C 177.426 0.3 1 223 21 21 GLU CA C 57.345 0.3 1 224 21 21 GLU CB C 30.589 0.3 1 225 21 21 GLU CG C 36.528 0.3 1 226 21 21 GLU N N 125.447 0.3 1 227 22 22 LYS H H 9.065 0.020 1 228 22 22 LYS HA H 3.358 0.020 1 229 22 22 LYS HB2 H 1.470 0.020 2 230 22 22 LYS HB3 H 0.660 0.020 2 231 22 22 LYS HG2 H 0.953 0.020 2 232 22 22 LYS HG3 H 1.150 0.020 2 233 22 22 LYS HE2 H 3.066 0.020 1 234 22 22 LYS C C 177.320 0.3 1 235 22 22 LYS CA C 58.496 0.3 1 236 22 22 LYS CB C 31.670 0.3 1 237 22 22 LYS CG C 24.656 0.3 1 238 22 22 LYS CE C 42.408 0.3 1 239 22 22 LYS N N 126.655 0.3 1 240 23 23 GLY H H 9.385 0.020 1 241 23 23 GLY HA2 H 3.726 0.020 2 242 23 23 GLY HA3 H 4.004 0.020 2 243 23 23 GLY C C 174.262 0.3 1 244 23 23 GLY CA C 45.596 0.3 1 245 23 23 GLY N N 117.772 0.3 1 246 24 24 GLY H H 8.156 0.020 1 247 24 24 GLY HA2 H 3.665 0.020 2 248 24 24 GLY HA3 H 4.181 0.020 2 249 24 24 GLY C C 172.056 0.3 1 250 24 24 GLY CA C 45.056 0.3 1 251 24 24 GLY N N 108.248 0.3 1 252 25 25 LYS H H 8.754 0.020 1 253 25 25 LYS HA H 4.198 0.020 1 254 25 25 LYS HB2 H 1.848 0.020 2 255 25 25 LYS HB3 H 1.978 0.020 2 256 25 25 LYS HG2 H 1.997 0.020 1 257 25 25 LYS HD2 H 1.617 0.020 2 258 25 25 LYS HD3 H 1.857 0.020 2 259 25 25 LYS HE2 H 3.136 0.020 1 260 25 25 LYS C C 178.809 0.3 1 261 25 25 LYS CA C 56.457 0.3 1 262 25 25 LYS CB C 33.571 0.3 1 263 25 25 LYS CG C 22.678 0.3 1 264 25 25 LYS CD C 29.176 0.3 1 265 25 25 LYS CE C 42.462 0.3 1 266 25 25 LYS N N 118.892 0.3 1 267 26 26 HIS H H 8.792 0.020 1 268 26 26 HIS HA H 4.984 0.020 1 269 26 26 HIS HB2 H 3.037 0.020 2 270 26 26 HIS HB3 H 2.701 0.020 2 271 26 26 HIS HD2 H 6.917 0.020 1 272 26 26 HIS HE1 H 8.052 0.020 1 273 26 26 HIS C C 174.900 0.3 1 274 26 26 HIS CA C 56.447 0.3 1 275 26 26 HIS CB C 31.216 0.3 1 276 26 26 HIS N N 122.146 0.3 1 277 27 27 LYS H H 8.105 0.020 1 278 27 27 LYS HA H 5.001 0.020 1 279 27 27 LYS HB2 H 2.487 0.020 2 280 27 27 LYS HB3 H 2.232 0.020 2 281 27 27 LYS HG2 H 1.677 0.020 2 282 27 27 LYS HG3 H 1.967 0.020 2 283 27 27 LYS HD2 H 2.400 0.020 1 284 27 27 LYS HE2 H 3.392 0.020 2 285 27 27 LYS HE3 H 3.454 0.020 2 286 27 27 LYS C C 175.060 0.3 1 287 27 27 LYS CA C 55.287 0.3 1 288 27 27 LYS CB C 32.382 0.3 1 289 27 27 LYS CG C 25.454 0.3 1 290 27 27 LYS CE C 42.752 0.3 1 291 27 27 LYS N N 126.089 0.3 1 292 28 28 THR H H 7.845 0.020 1 293 28 28 THR HA H 2.989 0.020 1 294 28 28 THR HB H 2.983 0.020 1 295 28 28 THR HG1 H 4.746 0.020 1 296 28 28 THR HG2 H -0.124 0.020 1 297 28 28 THR CA C 66.233 0.3 1 298 28 28 THR CB C 68.964 0.3 1 299 28 28 THR CG2 C 21.188 0.3 1 300 28 28 THR N N 118.736 0.3 1 301 29 29 GLY H H 6.848 0.020 1 302 29 29 GLY HA2 H -0.994 0.020 1 303 29 29 GLY CA C 37.442 0.3 1 304 29 29 GLY N N 99.399 0.3 1 305 30 30 PRO HA H 3.702 0.020 1 306 30 30 PRO HB2 H -0.384 0.020 2 307 30 30 PRO HB3 H 1.357 0.020 2 308 30 30 PRO HG2 H -0.334 0.020 2 309 30 30 PRO HG3 H -1.011 0.020 2 310 30 30 PRO HD2 H 3.975 0.020 2 311 30 30 PRO HD3 H 4.273 0.020 2 312 30 30 PRO C C 177.240 0.3 1 313 30 30 PRO CA C 60.206 0.3 1 314 30 30 PRO CB C 29.803 0.3 1 315 30 30 PRO CG C 24.062 0.3 1 316 30 30 PRO CD C 51.469 0.3 1 317 31 31 ASN H H 11.524 0.020 1 318 31 31 ASN HA H 5.900 0.020 1 319 31 31 ASN HB2 H 2.857 0.020 2 320 31 31 ASN HB3 H 2.560 0.020 2 321 31 31 ASN HD21 H 8.927 0.020 1 322 31 31 ASN HD22 H 8.114 0.020 1 323 31 31 ASN C C 176.469 0.3 1 324 31 31 ASN CA C 56.336 0.3 1 325 31 31 ASN CB C 41.417 0.3 1 326 31 31 ASN N N 127.126 0.3 1 327 32 32 LEU H H 9.506 0.020 1 328 32 32 LEU HA H 5.012 0.020 1 329 32 32 LEU HB2 H 2.314 0.020 2 330 32 32 LEU HB3 H 2.518 0.020 2 331 32 32 LEU HG H 2.427 0.020 1 332 32 32 LEU HD1 H 2.061 0.020 1 333 32 32 LEU HD2 H 1.451 0.020 1 334 32 32 LEU CA C 54.580 0.3 1 335 32 32 LEU CB C 44.699 0.3 1 336 32 32 LEU CD1 C 27.348 0.3 1 337 32 32 LEU CD2 C 22.197 0.3 1 338 32 32 LEU N N 121.935 0.3 1 339 33 33 HIS H H 8.114 0.020 1 340 33 33 HIS HA H 4.105 0.020 1 341 33 33 HIS HB2 H 3.343 0.020 2 342 33 33 HIS HB3 H 3.233 0.020 2 343 33 33 HIS HD2 H 7.430 0.020 1 344 33 33 HIS HE1 H 7.959 0.020 1 345 33 33 HIS C C 176.895 0.3 1 346 33 33 HIS CA C 61.190 0.3 1 347 33 33 HIS CB C 29.116 0.3 1 348 33 33 HIS CE1 C 135.817 0.3 1 349 33 33 HIS N N 119.856 0.3 1 350 34 34 GLY H H 8.918 0.020 1 351 34 34 GLY HA2 H 3.992 0.020 2 352 34 34 GLY HA3 H 3.784 0.020 2 353 34 34 GLY C C 173.385 0.3 1 354 34 34 GLY CA C 46.266 0.3 1 355 34 34 GLY N N 114.550 0.3 1 356 35 35 LEU H H 7.038 0.020 1 357 35 35 LEU HA H 3.611 0.020 1 358 35 35 LEU HB2 H 1.426 0.020 2 359 35 35 LEU HB3 H 2.167 0.020 2 360 35 35 LEU HG H 1.478 0.020 1 361 35 35 LEU HD1 H 0.475 0.020 1 362 35 35 LEU HD2 H 0.119 0.020 1 363 35 35 LEU C C 176.256 0.3 1 364 35 35 LEU CA C 58.198 0.3 1 365 35 35 LEU CB C 44.664 0.3 1 366 35 35 LEU CG C 19.553 0.3 1 367 35 35 LEU CD1 C 25.414 0.3 1 368 35 35 LEU CD2 C 27.171 0.3 1 369 35 35 LEU N N 117.252 0.3 1 370 36 36 PHE H H 8.616 0.020 1 371 36 36 PHE HA H 3.587 0.020 1 372 36 36 PHE HB2 H 3.153 0.020 2 373 36 36 PHE HB3 H 2.720 0.020 2 374 36 36 PHE HD1 H 7.201 0.020 3 375 36 36 PHE HD2 H 7.201 0.020 3 376 36 36 PHE HE1 H 6.539 0.020 1 377 36 36 PHE HE2 H 6.539 0.020 1 378 36 36 PHE HZ H 6.539 0.020 1 379 36 36 PHE C C 177.054 0.3 1 380 36 36 PHE CA C 59.977 0.3 1 381 36 36 PHE CB C 37.206 0.3 1 382 36 36 PHE CD1 C 128.348 0.3 1 383 36 36 PHE CD2 C 129.107 0.3 1 384 36 36 PHE CE1 C 126.054 0.3 1 385 36 36 PHE CE2 C 127.156 0.3 1 386 36 36 PHE CZ C 126.659 0.3 1 387 36 36 PHE N N 112.405 0.3 1 388 37 37 GLY H H 9.235 0.020 1 389 37 37 GLY HA2 H 3.406 0.020 2 390 37 37 GLY HA3 H 4.306 0.020 2 391 37 37 GLY C C 172.481 0.3 1 392 37 37 GLY CA C 45.155 0.3 1 393 37 37 GLY N N 110.902 0.3 1 394 38 38 ARG H H 8.125 0.020 1 395 38 38 ARG HA H 4.607 0.020 1 396 38 38 ARG HB2 H 2.089 0.020 1 397 38 38 ARG HG2 H 1.864 0.020 1 398 38 38 ARG HD2 H 3.152 0.020 1 399 38 38 ARG HE H 7.236 0.020 1 400 38 38 ARG HH11 H 6.765 0.020 1 401 38 38 ARG C C 173.338 0.3 1 402 38 38 ARG CA C 55.384 0.3 1 403 38 38 ARG CB C 33.227 0.3 1 404 38 38 ARG CG C 27.194 0.3 1 405 38 38 ARG CD C 45.140 0.3 1 406 38 38 ARG N N 123.876 0.3 1 407 39 39 LYS H H 7.945 0.020 1 408 39 39 LYS HA H 4.805 0.020 1 409 39 39 LYS HB2 H 1.538 0.020 2 410 39 39 LYS HB3 H 1.626 0.020 2 411 39 39 LYS HG2 H 1.243 0.020 1 412 39 39 LYS HD2 H 1.411 0.020 1 413 39 39 LYS HE2 H 2.809 0.020 1 414 39 39 LYS CA C 55.703 0.3 1 415 39 39 LYS CB C 33.871 0.3 1 416 39 39 LYS CG C 25.737 0.3 1 417 39 39 LYS CD C 29.712 0.3 1 418 39 39 LYS CE C 41.037 0.3 1 419 39 39 LYS N N 119.771 0.3 1 420 40 40 THR HA H 4.125 0.020 1 421 40 40 THR HB H 4.410 0.020 1 422 40 40 THR HG1 H 4.822 0.020 1 423 40 40 THR HG2 H 0.791 0.020 1 424 40 40 THR C C 175.884 0.3 1 425 40 40 THR CA C 61.689 0.3 1 426 40 40 THR CB C 68.911 0.3 1 427 40 40 THR CG2 C 23.176 0.3 1 428 40 40 THR N N 108.789 0.3 1 429 41 41 GLY H H 9.123 0.020 1 430 41 41 GLY HA2 H 1.183 0.020 2 431 41 41 GLY HA3 H 3.004 0.020 2 432 41 41 GLY C C 173.970 0.3 1 433 41 41 GLY CA C 46.126 0.3 1 434 41 41 GLY N N 109.589 0.3 1 435 42 42 GLN H H 7.689 0.020 1 436 42 42 GLN HA H 4.368 0.020 1 437 42 42 GLN HB2 H 1.585 0.020 2 438 42 42 GLN HB3 H 2.425 0.020 2 439 42 42 GLN HG2 H 2.000 0.020 2 440 42 42 GLN HG3 H 2.100 0.020 2 441 42 42 GLN HE21 H 7.447 0.020 1 442 42 42 GLN HE22 H 6.773 0.020 1 443 42 42 GLN C C 175.459 0.3 1 444 42 42 GLN CA C 54.859 0.3 1 445 42 42 GLN CB C 30.222 0.3 1 446 42 42 GLN CG C 33.748 0.3 1 447 42 42 GLN N N 112.928 0.3 1 448 43 43 ALA H H 8.018 0.020 1 449 43 43 ALA HA H 4.573 0.020 1 450 43 43 ALA HB H 1.419 0.020 1 451 43 43 ALA CA C 51.855 0.3 1 452 43 43 ALA CB C 18.757 0.3 1 453 43 43 ALA N N 125.525 0.3 1 454 44 44 PRO HA H 4.371 0.020 1 455 44 44 PRO HB2 H 2.284 0.020 2 456 44 44 PRO HB3 H 2.000 0.020 2 457 44 44 PRO HG2 H 2.066 0.020 2 458 44 44 PRO HG3 H 2.185 0.020 2 459 44 44 PRO HD2 H 3.842 0.020 2 460 44 44 PRO HD3 H 4.159 0.020 2 461 44 44 PRO C C 178.304 0.3 1 462 44 44 PRO CA C 63.575 0.3 1 463 44 44 PRO CB C 31.883 0.3 1 464 44 44 PRO CG C 28.104 0.3 1 465 44 44 PRO CD C 51.250 0.3 1 466 45 45 GLY H H 8.910 0.020 1 467 45 45 GLY HA2 H 4.260 0.020 2 468 45 45 GLY HA3 H 3.602 0.020 2 469 45 45 GLY C C 171.843 0.3 1 470 45 45 GLY CA C 45.997 0.3 1 471 45 45 GLY N N 111.663 0.3 1 472 46 46 PHE H H 6.774 0.020 1 473 46 46 PHE HA H 3.635 0.020 1 474 46 46 PHE HB2 H 0.584 0.020 2 475 46 46 PHE HB3 H 1.637 0.020 2 476 46 46 PHE HD1 H 7.265 0.020 3 477 46 46 PHE HD2 H 7.265 0.020 3 478 46 46 PHE HE1 H 6.671 0.020 3 479 46 46 PHE HE2 H 6.671 0.020 3 480 46 46 PHE HZ H 6.663 0.020 1 481 46 46 PHE C C 172.375 0.3 1 482 46 46 PHE CA C 56.722 0.3 1 483 46 46 PHE CB C 40.048 0.3 1 484 46 46 PHE CD1 C 129.230 0.3 1 485 46 46 PHE CD2 C 129.813 0.3 1 486 46 46 PHE CE1 C 126.818 0.3 1 487 46 46 PHE CE2 C 125.746 0.3 1 488 46 46 PHE CZ C 126.372 0.3 1 489 46 46 PHE N N 119.673 0.3 1 490 47 47 THR H H 6.681 0.020 1 491 47 47 THR HA H 3.725 0.020 1 492 47 47 THR HB H 3.100 0.020 1 493 47 47 THR HG1 H 4.755 0.020 1 494 47 47 THR HG2 H 0.638 0.020 1 495 47 47 THR C C 170.620 0.3 1 496 47 47 THR CA C 61.329 0.3 1 497 47 47 THR CB C 67.455 0.3 1 498 47 47 THR CG2 C 21.418 0.3 1 499 47 47 THR N N 123.628 0.3 1 500 48 48 TYR H H 7.920 0.020 1 501 48 48 TYR HA H 4.010 0.020 1 502 48 48 TYR HB2 H 3.052 0.020 2 503 48 48 TYR HB3 H 2.329 0.020 2 504 48 48 TYR HD1 H 7.122 0.020 1 505 48 48 TYR HE1 H 6.919 0.020 1 506 48 48 TYR HE2 H 6.919 0.020 1 507 48 48 TYR C C 177.878 0.3 1 508 48 48 TYR CA C 58.079 0.3 1 509 48 48 TYR CB C 41.642 0.3 1 510 48 48 TYR CD1 C 131.184 0.3 1 511 48 48 TYR CD2 C 130.354 0.3 1 512 48 48 TYR CE1 C 116.137 0.3 1 513 48 48 TYR CE2 C 115.601 0.3 1 514 48 48 TYR N N 126.466 0.3 1 515 49 49 THR H H 9.524 0.020 1 516 49 49 THR HA H 4.096 0.020 1 517 49 49 THR HB H 4.612 0.020 1 518 49 49 THR C C 175.379 0.3 1 519 49 49 THR CA C 62.490 0.3 1 520 49 49 THR CB C 71.479 0.3 1 521 49 49 THR CG2 C 22.558 0.3 1 522 49 49 THR N N 112.511 0.3 1 523 50 50 ASP H H 8.791 0.020 1 524 50 50 ASP HA H 4.190 0.020 1 525 50 50 ASP HB2 H 2.553 0.020 1 526 50 50 ASP C C 177.480 0.3 1 527 50 50 ASP CA C 57.747 0.3 1 528 50 50 ASP CB C 39.688 0.3 1 529 50 50 ASP N N 122.780 0.3 1 530 51 51 ALA H H 8.012 0.020 1 531 51 51 ALA HA H 4.113 0.020 1 532 51 51 ALA HB H 1.577 0.020 1 533 51 51 ALA C C 179.208 0.3 1 534 51 51 ALA CA C 55.379 0.3 1 535 51 51 ALA CB C 19.191 0.3 1 536 51 51 ALA N N 119.673 0.3 1 537 52 52 ASN H H 8.498 0.020 1 538 52 52 ASN HA H 4.612 0.020 1 539 52 52 ASN HB2 H 3.157 0.020 2 540 52 52 ASN HB3 H 3.014 0.020 2 541 52 52 ASN HD21 H 8.658 0.020 1 542 52 52 ASN HD22 H 8.296 0.020 1 543 52 52 ASN C C 178.437 0.3 1 544 52 52 ASN CA C 55.178 0.3 1 545 52 52 ASN CB C 40.350 0.3 1 546 52 52 ASN N N 117.169 0.3 1 547 53 53 LYS H H 8.573 0.020 1 548 53 53 LYS HA H 3.670 0.020 1 549 53 53 LYS HB2 H 1.758 0.020 2 550 53 53 LYS HB3 H 1.801 0.020 2 551 53 53 LYS HG2 H 1.372 0.020 1 552 53 53 LYS HD2 H 1.694 0.020 1 553 53 53 LYS HE2 H 2.983 0.020 1 554 53 53 LYS C C 176.921 0.3 1 555 53 53 LYS CA C 59.783 0.3 1 556 53 53 LYS CB C 32.192 0.3 1 557 53 53 LYS CG C 24.370 0.3 1 558 53 53 LYS CD C 28.806 0.3 1 559 53 53 LYS N N 121.433 0.3 1 560 54 54 ASN H H 8.127 0.020 1 561 54 54 ASN HA H 4.693 0.020 1 562 54 54 ASN HB2 H 2.896 0.020 2 563 54 54 ASN HB3 H 2.693 0.020 2 564 54 54 ASN HD21 H 7.430 0.020 1 565 54 54 ASN HD22 H 6.984 0.020 1 566 54 54 ASN C C 175.485 0.3 1 567 54 54 ASN CA C 53.297 0.3 1 568 54 54 ASN CB C 39.080 0.3 1 569 54 54 ASN N N 112.607 0.3 1 570 55 55 LYS H H 6.954 0.020 1 571 55 55 LYS HA H 4.149 0.020 1 572 55 55 LYS HB2 H 2.285 0.020 1 573 55 55 LYS HG2 H 1.088 0.020 2 574 55 55 LYS HG3 H 1.980 0.020 2 575 55 55 LYS HD2 H 1.256 0.020 1 576 55 55 LYS C C 177.160 0.3 1 577 55 55 LYS CA C 58.291 0.3 1 578 55 55 LYS CB C 30.589 0.3 1 579 55 55 LYS CG C 26.478 0.3 1 580 55 55 LYS CD C 30.739 0.3 1 581 55 55 LYS CE C 41.916 0.3 1 582 55 55 LYS N N 121.566 0.3 1 583 56 56 GLY H H 7.773 0.020 1 584 56 56 GLY HA2 H 3.701 0.020 2 585 56 56 GLY HA3 H 3.789 0.020 2 586 56 56 GLY C C 173.797 0.3 1 587 56 56 GLY CA C 47.044 0.3 1 588 56 56 GLY N N 103.631 0.3 1 589 57 57 ILE H H 6.464 0.020 1 590 57 57 ILE HA H 4.402 0.020 1 591 57 57 ILE HB H 1.831 0.020 1 592 57 57 ILE HG12 H 1.110 0.020 2 593 57 57 ILE HG13 H 0.579 0.020 2 594 57 57 ILE HG2 H 0.743 0.020 1 595 57 57 ILE HD1 H -0.497 0.020 1 596 57 57 ILE C C 173.358 0.3 1 597 57 57 ILE CA C 57.336 0.3 1 598 57 57 ILE CB C 41.390 0.3 1 599 57 57 ILE CG1 C 27.174 0.3 1 600 57 57 ILE CG2 C 22.326 0.3 1 601 57 57 ILE CD1 C 14.323 0.3 1 602 57 57 ILE N N 111.116 0.3 1 603 58 58 THR H H 8.173 0.020 1 604 58 58 THR HA H 4.112 0.020 1 605 58 58 THR HB H 3.712 0.020 1 606 58 58 THR HG1 H 4.761 0.020 1 607 58 58 THR HG2 H 0.837 0.020 1 608 58 58 THR C C 174.003 0.3 1 609 58 58 THR CA C 61.955 0.3 1 610 58 58 THR CB C 69.966 0.3 1 611 58 58 THR CG2 C 21.360 0.3 1 612 58 58 THR N N 116.034 0.3 1 613 59 59 TRP H H 8.647 0.020 1 614 59 59 TRP HA H 4.655 0.020 1 615 59 59 TRP HB2 H 3.538 0.020 2 616 59 59 TRP HB3 H 1.950 0.020 2 617 59 59 TRP HD1 H 6.811 0.020 1 618 59 59 TRP HE1 H 9.499 0.020 1 619 59 59 TRP HE3 H 7.276 0.020 1 620 59 59 TRP HZ2 H 7.547 0.020 1 621 59 59 TRP HZ3 H 6.466 0.020 1 622 59 59 TRP HH2 H 6.287 0.020 1 623 59 59 TRP C C 172.960 0.3 1 624 59 59 TRP CA C 57.347 0.3 1 625 59 59 TRP CB C 29.850 0.3 1 626 59 59 TRP CD1 C 124.990 0.3 1 627 59 59 TRP CZ2 C 111.619 0.3 1 628 59 59 TRP CZ3 C 118.723 0.3 1 629 59 59 TRP CH2 C 121.169 0.3 1 630 59 59 TRP N N 129.059 0.3 1 631 60 60 LYS H H 7.903 0.020 1 632 60 60 LYS HA H 4.238 0.020 1 633 60 60 LYS HB2 H 2.300 0.020 2 634 60 60 LYS HB3 H 1.967 0.020 2 635 60 60 LYS HG2 H 1.548 0.020 1 636 60 60 LYS HD2 H 1.269 0.020 2 637 60 60 LYS HD3 H 1.763 0.020 2 638 60 60 LYS HE2 H 2.962 0.020 1 639 60 60 LYS C C 173.970 0.3 1 640 60 60 LYS CA C 55.143 0.3 1 641 60 60 LYS CB C 32.248 0.3 1 642 60 60 LYS CG C 23.526 0.3 1 643 60 60 LYS CD C 30.143 0.3 1 644 60 60 LYS CE C 42.242 0.3 1 645 60 60 LYS N N 119.892 0.3 1 646 61 61 GLU H H 10.325 0.020 1 647 61 61 GLU HA H 3.578 0.020 1 648 61 61 GLU HB2 H 1.982 0.020 2 649 61 61 GLU HB3 H 1.950 0.020 2 650 61 61 GLU HG2 H 2.158 0.020 2 651 61 61 GLU HG3 H 2.351 0.020 2 652 61 61 GLU C C 177.081 0.3 1 653 61 61 GLU CA C 63.691 0.3 1 654 61 61 GLU CB C 28.739 0.3 1 655 61 61 GLU CG C 37.900 0.3 1 656 61 61 GLU N N 122.897 0.3 1 657 62 62 GLU H H 9.481 0.020 1 658 62 62 GLU HA H 3.892 0.020 1 659 62 62 GLU HB2 H 1.976 0.020 1 660 62 62 GLU HG2 H 2.319 0.020 1 661 62 62 GLU C C 178.942 0.3 1 662 62 62 GLU CA C 61.047 0.3 1 663 62 62 GLU CB C 29.418 0.3 1 664 62 62 GLU CG C 37.128 0.3 1 665 62 62 GLU N N 114.403 0.3 1 666 63 63 THR H H 6.953 0.020 1 667 63 63 THR HA H 4.306 0.020 1 668 63 63 THR HB H 4.492 0.020 1 669 63 63 THR HG1 H 4.772 0.020 1 670 63 63 THR HG2 H 1.331 0.020 1 671 63 63 THR C C 176.708 0.3 1 672 63 63 THR CA C 63.144 0.3 1 673 63 63 THR CB C 69.117 0.3 1 674 63 63 THR CG2 C 24.440 0.3 1 675 63 63 THR N N 108.242 0.3 1 676 64 64 LEU H H 8.414 0.020 1 677 64 64 LEU HA H 3.757 0.020 1 678 64 64 LEU HB2 H 1.483 0.020 2 679 64 64 LEU HB3 H 0.349 0.020 2 680 64 64 LEU HG H 1.263 0.020 1 681 64 64 LEU HD1 H -0.314 0.020 1 682 64 64 LEU HD2 H -0.689 0.020 1 683 64 64 LEU C C 177.666 0.3 1 684 64 64 LEU CA C 58.353 0.3 1 685 64 64 LEU CB C 42.421 0.3 1 686 64 64 LEU CG C 26.947 0.3 1 687 64 64 LEU CD1 C 27.137 0.3 1 688 64 64 LEU CD2 C 23.488 0.3 1 689 64 64 LEU N N 122.073 0.3 1 690 65 65 MET H H 8.170 0.020 1 691 65 65 MET HA H 3.562 0.020 1 692 65 65 MET HB2 H 1.949 0.020 2 693 65 65 MET HB3 H 2.259 0.020 2 694 65 65 MET HG2 H 2.087 0.020 2 695 65 65 MET HG3 H 1.872 0.020 2 696 65 65 MET HE H 1.877 0.020 1 697 65 65 MET C C 176.788 0.3 1 698 65 65 MET CA C 57.922 0.3 1 699 65 65 MET CB C 30.985 0.3 1 700 65 65 MET CG C 32.304 0.3 1 701 65 65 MET CE C 16.760 0.3 1 702 65 65 MET N N 118.688 0.3 1 703 66 66 GLU H H 6.522 0.020 1 704 66 66 GLU HA H 4.040 0.020 1 705 66 66 GLU HB2 H 1.715 0.020 2 706 66 66 GLU HB3 H 1.891 0.020 2 707 66 66 GLU HG2 H 2.085 0.020 2 708 66 66 GLU HG3 H 2.362 0.020 2 709 66 66 GLU C C 178.463 0.3 1 710 66 66 GLU CA C 58.429 0.3 1 711 66 66 GLU CB C 30.078 0.3 1 712 66 66 GLU CG C 36.311 0.3 1 713 66 66 GLU N N 117.739 0.3 1 714 67 67 TYR H H 8.006 0.020 1 715 67 67 TYR HA H 3.982 0.020 1 716 67 67 TYR HB2 H 3.258 0.020 2 717 67 67 TYR HB3 H 2.577 0.020 2 718 67 67 TYR HD1 H 6.499 0.020 3 719 67 67 TYR HD2 H 6.807 0.020 3 720 67 67 TYR HE1 H 6.542 0.020 3 721 67 67 TYR HE2 H 5.288 0.020 3 722 67 67 TYR C C 176.203 0.3 1 723 67 67 TYR CA C 60.776 0.3 1 724 67 67 TYR CB C 40.675 0.3 1 725 67 67 TYR CD1 C 124.792 0.3 1 726 67 67 TYR CD2 C 124.469 0.3 1 727 67 67 TYR CE1 C 115.204 0.3 1 728 67 67 TYR CE2 C 111.036 0.3 1 729 67 67 TYR N N 120.838 0.3 1 730 68 68 LEU H H 8.061 0.020 1 731 68 68 LEU HA H 2.568 0.020 1 732 68 68 LEU HB2 H 0.896 0.020 2 733 68 68 LEU HB3 H -0.155 0.020 2 734 68 68 LEU HG H 0.364 0.020 1 735 68 68 LEU HD1 H -0.933 0.020 1 736 68 68 LEU HD2 H 0.128 0.020 1 737 68 68 LEU C C 176.070 0.3 1 738 68 68 LEU CA C 55.587 0.3 1 739 68 68 LEU CB C 40.735 0.3 1 740 68 68 LEU CG C 23.070 0.3 1 741 68 68 LEU CD1 C 23.744 0.3 1 742 68 68 LEU CD2 C 21.520 0.3 1 743 68 68 LEU N N 110.234 0.3 1 744 69 69 GLU H H 6.728 0.020 1 745 69 69 GLU HA H 3.744 0.020 1 746 69 69 GLU HB2 H 1.584 0.020 1 747 69 69 GLU HG2 H 2.110 0.020 2 748 69 69 GLU HG3 H 2.036 0.020 2 749 69 69 GLU C C 175.565 0.3 1 750 69 69 GLU CA C 59.180 0.3 1 751 69 69 GLU CB C 29.559 0.3 1 752 69 69 GLU CG C 36.961 0.3 1 753 69 69 GLU N N 118.973 0.3 1 754 70 70 ASN H H 6.593 0.020 1 755 70 70 ASN HA H 4.898 0.020 1 756 70 70 ASN HB2 H 3.194 0.020 2 757 70 70 ASN HB3 H 3.052 0.020 2 758 70 70 ASN HD21 H 8.044 0.020 1 759 70 70 ASN HD22 H 7.085 0.020 1 760 70 70 ASN CA C 52.293 0.3 1 761 70 70 ASN CB C 37.894 0.3 1 762 70 70 ASN N N 105.727 0.3 1 763 71 71 PRO HA H 5.406 0.020 1 764 71 71 PRO HB2 H 5.287 0.020 2 765 71 71 PRO HB3 H 4.991 0.020 2 766 71 71 PRO HG2 H 2.160 0.020 2 767 71 71 PRO HG3 H 3.335 0.020 2 768 71 71 PRO HD2 H 3.615 0.020 2 769 71 71 PRO HD3 H 4.292 0.020 2 770 71 71 PRO C C 178.011 0.3 1 771 71 71 PRO CA C 68.079 0.3 1 772 71 71 PRO CB C 34.047 0.3 1 773 71 71 PRO CG C 27.526 0.3 1 774 71 71 PRO CD C 50.181 0.3 1 775 72 72 LYS H H 9.355 0.020 1 776 72 72 LYS HA H 5.195 0.020 1 777 72 72 LYS HB2 H 2.719 0.020 2 778 72 72 LYS HB3 H 2.564 0.020 2 779 72 72 LYS HG2 H 2.283 0.020 1 780 72 72 LYS HD2 H 2.563 0.020 1 781 72 72 LYS HE2 H 3.528 0.020 1 782 72 72 LYS C C 177.666 0.3 1 783 72 72 LYS CA C 59.326 0.3 1 784 72 72 LYS CB C 32.952 0.3 1 785 72 72 LYS CG C 26.106 0.3 1 786 72 72 LYS CD C 31.820 0.3 1 787 72 72 LYS CE C 42.682 0.3 1 788 72 72 LYS N N 115.714 0.3 1 789 73 73 LYS H H 7.740 0.020 1 790 73 73 LYS HA H 4.431 0.020 1 791 73 73 LYS HB2 H 2.008 0.020 2 792 73 73 LYS HB3 H 2.121 0.020 2 793 73 73 LYS HG2 H 1.628 0.020 2 794 73 73 LYS HG3 H 1.575 0.020 2 795 73 73 LYS HD2 H 1.845 0.020 1 796 73 73 LYS HE2 H 3.225 0.020 1 797 73 73 LYS C C 176.921 0.3 1 798 73 73 LYS CA C 57.969 0.3 1 799 73 73 LYS CB C 33.807 0.3 1 800 73 73 LYS CG C 25.479 0.3 1 801 73 73 LYS CD C 29.875 0.3 1 802 73 73 LYS CE C 42.575 0.3 1 803 73 73 LYS N N 119.562 0.3 1 804 74 74 TYR H H 8.063 0.020 1 805 74 74 TYR HA H 4.761 0.020 1 806 74 74 TYR HB2 H 4.060 0.020 2 807 74 74 TYR HB3 H 3.814 0.020 2 808 74 74 TYR HD1 H 7.695 0.020 3 809 74 74 TYR HD2 H 7.694 0.020 3 810 74 74 TYR HE1 H 6.755 0.020 1 811 74 74 TYR HE2 H 6.755 0.020 1 812 74 74 TYR C C 175.645 0.3 1 813 74 74 TYR CA C 61.955 0.3 1 814 74 74 TYR CB C 40.868 0.3 1 815 74 74 TYR CD1 C 130.763 0.3 1 816 74 74 TYR CD2 C 129.849 0.3 1 817 74 74 TYR CE1 C 115.892 0.3 1 818 74 74 TYR CE2 C 114.969 0.3 1 819 74 74 TYR N N 120.253 0.3 1 820 75 75 ILE H H 9.404 0.020 1 821 75 75 ILE HA H 4.761 0.020 1 822 75 75 ILE HB H 3.404 0.020 1 823 75 75 ILE HG12 H 1.425 0.020 2 824 75 75 ILE HG13 H 2.995 0.020 2 825 75 75 ILE HG2 H 1.223 0.020 1 826 75 75 ILE HD1 H 1.984 0.020 1 827 75 75 ILE CA C 59.693 0.3 1 828 75 75 ILE CB C 38.494 0.3 1 829 75 75 ILE CG1 C 28.778 0.3 1 830 75 75 ILE CG2 C 19.267 0.3 1 831 75 75 ILE CD1 C 13.673 0.3 1 832 75 75 ILE N N 115.067 0.3 1 833 76 76 PRO HA H 5.157 0.020 1 834 76 76 PRO HB2 H 2.603 0.020 2 835 76 76 PRO HB3 H 2.235 0.020 2 836 76 76 PRO HG2 H 2.256 0.020 1 837 76 76 PRO HD2 H 3.676 0.020 2 838 76 76 PRO HD3 H 3.764 0.020 2 839 76 76 PRO C C 178.463 0.3 1 840 76 76 PRO CA C 64.849 0.3 1 841 76 76 PRO CB C 31.567 0.3 1 842 76 76 PRO CG C 28.191 0.3 1 843 76 76 PRO CD C 50.280 0.3 1 844 77 77 GLY H H 9.288 0.020 1 845 77 77 GLY HA2 H 3.989 0.020 2 846 77 77 GLY HA3 H 4.558 0.020 2 847 77 77 GLY C C 175.485 0.3 1 848 77 77 GLY CA C 45.024 0.3 1 849 77 77 GLY N N 111.568 0.3 1 850 78 78 THR H H 8.974 0.020 1 851 78 78 THR HA H 5.153 0.020 1 852 78 78 THR HB H 5.867 0.020 1 853 78 78 THR HG1 H 1.289 0.020 1 854 78 78 THR HG2 H 3.423 0.020 1 855 78 78 THR C C 175.592 0.3 1 856 78 78 THR CA C 62.034 0.3 1 857 78 78 THR CB C 70.803 0.3 1 858 78 78 THR CG2 C 21.689 0.3 1 859 78 78 THR N N 115.252 0.3 1 860 79 79 LYS H H 8.148 0.020 1 861 79 79 LYS HA H 5.128 0.020 1 862 79 79 LYS HB2 H 1.614 0.020 2 863 79 79 LYS HB3 H 1.839 0.020 2 864 79 79 LYS HG2 H 0.959 0.020 2 865 79 79 LYS HG3 H 0.369 0.020 2 866 79 79 LYS HD2 H 1.040 0.020 1 867 79 79 LYS HE2 H 2.371 0.020 1 868 79 79 LYS C C 174.943 0.3 1 869 79 79 LYS CA C 54.957 0.3 1 870 79 79 LYS CB C 32.833 0.3 1 871 79 79 LYS CG C 23.740 0.3 1 872 79 79 LYS N N 123.354 0.3 1 873 80 80 MET H H 9.092 0.020 1 874 80 80 MET HA H 2.623 0.020 1 875 80 80 MET HB2 H 3.452 0.020 1 876 80 80 MET C C 174.316 0.3 1 877 80 80 MET CA C 65.104 0.3 1 878 80 80 MET CB C 31.984 0.3 1 879 80 80 MET N N 122.622 0.3 1 880 81 81 ILE H H 8.561 0.020 1 881 81 81 ILE HA H 5.041 0.020 1 882 81 81 ILE HB H 2.077 0.020 1 883 81 81 ILE HG12 H 1.318 0.020 2 884 81 81 ILE HG13 H 1.503 0.020 2 885 81 81 ILE HG2 H 1.049 0.020 1 886 81 81 ILE HD1 H 0.843 0.020 1 887 81 81 ILE C C 174.555 0.3 1 888 81 81 ILE CA C 61.138 0.3 1 889 81 81 ILE CB C 35.478 0.3 1 890 81 81 ILE CG1 C 26.759 0.3 1 891 81 81 ILE CG2 C 17.743 0.3 1 892 81 81 ILE CD1 C 11.319 0.3 1 893 81 81 ILE N N 135.453 0.3 1 894 82 82 PHE H H 8.928 0.020 1 895 82 82 PHE HA H 4.758 0.020 1 896 82 82 PHE HB2 H 3.169 0.020 2 897 82 82 PHE HB3 H 3.701 0.020 2 898 82 82 PHE HD1 H 6.190 0.020 1 899 82 82 PHE HE1 H 6.076 0.020 1 900 82 82 PHE HZ H 5.973 0.020 1 901 82 82 PHE C C 174.156 0.3 1 902 82 82 PHE CA C 59.209 0.3 1 903 82 82 PHE CB C 41.735 0.3 1 904 82 82 PHE CD1 C 138.013 0.3 1 905 82 82 PHE CE1 C 127.113 0.3 1 906 82 82 PHE CZ C 127.164 0.3 1 907 82 82 PHE N N 125.611 0.3 1 908 83 83 ALA H H 8.517 0.020 1 909 83 83 ALA HA H 3.975 0.020 1 910 83 83 ALA HB H 1.331 0.020 1 911 83 83 ALA C C 177.048 0.3 1 912 83 83 ALA CA C 55.765 0.3 1 913 83 83 ALA CB C 19.422 0.3 1 914 83 83 ALA N N 131.014 0.3 1 915 84 84 GLY H H 7.705 0.020 1 916 84 84 GLY HA2 H 4.295 0.020 2 917 84 84 GLY HA3 H 2.798 0.020 2 918 84 84 GLY C C 171.338 0.3 1 919 84 84 GLY CA C 43.343 0.3 1 920 84 84 GLY N N 102.023 0.3 1 921 85 85 ILE H H 7.947 0.020 1 922 85 85 ILE HA H 3.757 0.020 1 923 85 85 ILE HB H 0.758 0.020 1 924 85 85 ILE HG12 H 0.598 0.020 2 925 85 85 ILE HG13 H 0.237 0.020 2 926 85 85 ILE HG2 H 0.464 0.020 1 927 85 85 ILE HD1 H -0.372 0.020 1 928 85 85 ILE C C 174.289 0.3 1 929 85 85 ILE CA C 59.973 0.3 1 930 85 85 ILE CB C 38.982 0.3 1 931 85 85 ILE CG1 C 26.187 0.3 1 932 85 85 ILE CG2 C 18.865 0.3 1 933 85 85 ILE CD1 C 12.565 0.3 1 934 85 85 ILE N N 120.432 0.3 1 935 86 86 LYS H H 8.275 0.020 1 936 86 86 LYS HA H 3.885 0.020 1 937 86 86 LYS HB2 H 1.643 0.020 1 938 86 86 LYS HG2 H 1.267 0.020 1 939 86 86 LYS HD2 H 1.572 0.020 1 940 86 86 LYS C C 177.586 0.3 1 941 86 86 LYS CA C 58.429 0.3 1 942 86 86 LYS CB C 32.282 0.3 1 943 86 86 LYS CG C 25.722 0.3 1 944 86 86 LYS CE C 42.870 0.3 1 945 86 86 LYS N N 127.202 0.3 1 946 87 87 LYS H H 8.168 0.020 1 947 87 87 LYS HA H 4.113 0.020 1 948 87 87 LYS HB2 H 1.639 0.020 1 949 87 87 LYS HG2 H 1.448 0.020 1 950 87 87 LYS HD2 H 1.565 0.020 1 951 87 87 LYS C C 176.469 0.3 1 952 87 87 LYS CA C 56.988 0.3 1 953 87 87 LYS CB C 32.754 0.3 1 954 87 87 LYS CG C 24.421 0.3 1 955 87 87 LYS CD C 28.983 0.3 1 956 87 87 LYS N N 120.022 0.3 1 957 88 88 LYS H H 8.816 0.020 1 958 88 88 LYS HA H 3.411 0.020 1 959 88 88 LYS HB2 H 1.671 0.020 2 960 88 88 LYS HB3 H 1.717 0.020 2 961 88 88 LYS HG2 H 1.153 0.020 1 962 88 88 LYS HD2 H 1.582 0.020 1 963 88 88 LYS C C 177.400 0.3 1 964 88 88 LYS CA C 60.965 0.3 1 965 88 88 LYS CB C 32.597 0.3 1 966 88 88 LYS CG C 25.291 0.3 1 967 88 88 LYS CD C 29.842 0.3 1 968 88 88 LYS CE C 42.435 0.3 1 969 88 88 LYS N N 128.358 0.3 1 970 89 89 THR H H 8.107 0.020 1 971 89 89 THR HA H 3.825 0.020 1 972 89 89 THR HB H 3.957 0.020 1 973 89 89 THR HG1 H 4.766 0.020 1 974 89 89 THR HG2 H 1.148 0.020 1 975 89 89 THR C C 175.166 0.3 1 976 89 89 THR CA C 65.165 0.3 1 977 89 89 THR CB C 68.096 0.3 1 978 89 89 THR CG2 C 22.707 0.3 1 979 89 89 THR N N 109.753 0.3 1 980 90 90 GLU H H 6.030 0.020 1 981 90 90 GLU HA H 3.950 0.020 1 982 90 90 GLU HB2 H 1.654 0.020 2 983 90 90 GLU HB3 H 1.516 0.020 2 984 90 90 GLU HG2 H 1.973 0.020 1 985 90 90 GLU C C 178.197 0.3 1 986 90 90 GLU CA C 58.530 0.3 1 987 90 90 GLU CB C 29.802 0.3 1 988 90 90 GLU CG C 37.174 0.3 1 989 90 90 GLU N N 118.581 0.3 1 990 91 91 ARG H H 7.200 0.020 1 991 91 91 ARG HA H 3.128 0.020 1 992 91 91 ARG HB2 H 1.290 0.020 2 993 91 91 ARG HB3 H 1.711 0.020 2 994 91 91 ARG HG2 H 0.651 0.020 2 995 91 91 ARG HG3 H 1.281 0.020 2 996 91 91 ARG HD2 H 2.866 0.020 2 997 91 91 ARG HD3 H 3.014 0.020 2 998 91 91 ARG C C 177.692 0.3 1 999 91 91 ARG CA C 61.254 0.3 1 1000 91 91 ARG CB C 31.215 0.3 1 1001 91 91 ARG CG C 30.293 0.3 1 1002 91 91 ARG CD C 43.979 0.3 1 1003 91 91 ARG N N 118.394 0.3 1 1004 92 92 GLU H H 8.174 0.020 1 1005 92 92 GLU HA H 3.501 0.020 1 1006 92 92 GLU HB2 H 2.061 0.020 2 1007 92 92 GLU HB3 H 1.704 0.020 2 1008 92 92 GLU HG3 H 2.248 0.020 1 1009 92 92 GLU C C 179.341 0.3 1 1010 92 92 GLU CA C 59.832 0.3 1 1011 92 92 GLU CB C 29.449 0.3 1 1012 92 92 GLU CG C 37.425 0.3 1 1013 92 92 GLU N N 117.746 0.3 1 1014 93 93 ASP H H 8.207 0.020 1 1015 93 93 ASP HA H 4.010 0.020 1 1016 93 93 ASP HB2 H 2.344 0.020 2 1017 93 93 ASP HB3 H 2.285 0.020 2 1018 93 93 ASP C C 177.426 0.3 1 1019 93 93 ASP CA C 58.155 0.3 1 1020 93 93 ASP CB C 39.487 0.3 1 1021 93 93 ASP N N 122.564 0.3 1 1022 94 94 GLY H H 8.315 0.020 1 1023 94 94 GLY HA2 H 3.358 0.020 2 1024 94 94 GLY HA3 H 2.819 0.020 2 1025 94 94 GLY C C 174.209 0.3 1 1026 94 94 GLY CA C 46.894 0.3 1 1027 94 94 GLY N N 107.396 0.3 1 1028 95 95 ILE H H 8.174 0.020 1 1029 95 95 ILE HA H 3.048 0.020 1 1030 95 95 ILE HB H 1.538 0.020 1 1031 95 95 ILE HG12 H 0.096 0.020 2 1032 95 95 ILE HG13 H 1.142 0.020 2 1033 95 95 ILE HG2 H 0.739 0.020 1 1034 95 95 ILE HD1 H 0.329 0.020 1 1035 95 95 ILE C C 175.140 0.3 1 1036 95 95 ILE CA C 66.018 0.3 1 1037 95 95 ILE CB C 37.398 0.3 1 1038 95 95 ILE CG1 C 31.583 0.3 1 1039 95 95 ILE CG2 C 17.894 0.3 1 1040 95 95 ILE CD1 C 14.447 0.3 1 1041 95 95 ILE N N 121.130 0.3 1 1042 96 96 ALA H H 7.766 0.020 1 1043 96 96 ALA HA H 3.864 0.020 1 1044 96 96 ALA HB H 1.164 0.020 1 1045 96 96 ALA C C 180.192 0.3 1 1046 96 96 ALA CA C 55.085 0.3 1 1047 96 96 ALA CB C 17.353 0.3 1 1048 96 96 ALA N N 123.554 0.3 1 1049 97 97 TYR H H 7.845 0.020 1 1050 97 97 TYR HA H 4.044 0.020 1 1051 97 97 TYR HB2 H 3.349 0.020 2 1052 97 97 TYR HB3 H 2.617 0.020 2 1053 97 97 TYR HD1 H 7.070 0.020 3 1054 97 97 TYR HD2 H 6.344 0.020 3 1055 97 97 TYR HE1 H 6.771 0.020 3 1056 97 97 TYR HE2 H 5.680 0.020 3 1057 97 97 TYR C C 177.453 0.3 1 1058 97 97 TYR CA C 61.765 0.3 1 1059 97 97 TYR CB C 37.335 0.3 1 1060 97 97 TYR CD1 C 130.352 0.3 1 1061 97 97 TYR CD2 C 129.756 0.3 1 1062 97 97 TYR CE1 C 115.601 0.3 1 1063 97 97 TYR CE2 C 114.732 0.3 1 1064 97 97 TYR N N 116.994 0.3 1 1065 98 98 LEU H H 8.026 0.020 1 1066 98 98 LEU HA H 3.267 0.020 1 1067 98 98 LEU HB2 H 1.699 0.020 2 1068 98 98 LEU HB3 H 1.048 0.020 2 1069 98 98 LEU HG H 1.518 0.020 1 1070 98 98 LEU HD1 H -0.179 0.020 1 1071 98 98 LEU HD2 H 0.329 0.020 1 1072 98 98 LEU C C 178.197 0.3 1 1073 98 98 LEU CA C 57.924 0.3 1 1074 98 98 LEU CB C 42.079 0.3 1 1075 98 98 LEU CG C 26.048 0.3 1 1076 98 98 LEU CD1 C 24.619 0.3 1 1077 98 98 LEU CD2 C 23.644 0.3 1 1078 98 98 LEU N N 118.808 0.3 1 1079 99 99 LYS H H 8.725 0.020 1 1080 99 99 LYS HA H 2.422 0.020 1 1081 99 99 LYS HB2 H 1.014 0.020 2 1082 99 99 LYS HB3 H 1.381 0.020 2 1083 99 99 LYS HG2 H 0.003 0.020 2 1084 99 99 LYS HG3 H 0.682 0.020 2 1085 99 99 LYS HD2 H 0.997 0.020 2 1086 99 99 LYS HD3 H 1.136 0.020 2 1087 99 99 LYS HE2 H 2.579 0.020 1 1088 99 99 LYS C C 175.991 0.3 1 1089 99 99 LYS CA C 59.409 0.3 1 1090 99 99 LYS CB C 32.280 0.3 1 1091 99 99 LYS CG C 24.836 0.3 1 1092 99 99 LYS CD C 29.556 0.3 1 1093 99 99 LYS CE C 41.768 0.3 1 1094 99 99 LYS N N 123.341 0.3 1 1095 100 100 LYS H H 6.644 0.020 1 1096 100 100 LYS HA H 3.964 0.020 1 1097 100 100 LYS HB2 H 1.647 0.020 2 1098 100 100 LYS HB3 H 1.713 0.020 2 1099 100 100 LYS HG2 H 1.392 0.020 2 1100 100 100 LYS HG3 H 1.292 0.020 2 1101 100 100 LYS HD2 H 1.605 0.020 2 1102 100 100 LYS HD3 H 1.688 0.020 2 1103 100 100 LYS HE2 H 3.168 0.020 1 1104 100 100 LYS C C 177.985 0.3 1 1105 100 100 LYS CA C 58.256 0.3 1 1106 100 100 LYS CB C 33.633 0.3 1 1107 100 100 LYS CG C 25.801 0.3 1 1108 100 100 LYS CD C 29.763 0.3 1 1109 100 100 LYS N N 117.104 0.3 1 1110 101 101 ALA H H 8.483 0.020 1 1111 101 101 ALA HA H 3.973 0.020 1 1112 101 101 ALA HB H 0.702 0.020 1 1113 101 101 ALA C C 177.181 0.3 1 1114 101 101 ALA CA C 55.015 0.3 1 1115 101 101 ALA CB C 19.045 0.3 1 1116 101 101 ALA N N 119.316 0.3 1 1117 102 102 THR H H 7.842 0.020 1 1118 102 102 THR HA H 4.534 0.020 1 1119 102 102 THR HB H 4.861 0.020 1 1120 102 102 THR HG1 H 4.821 0.020 1 1121 102 102 THR HG2 H 1.249 0.020 1 1122 102 102 THR C C 170.561 0.3 1 1123 102 102 THR CA C 62.616 0.3 1 1124 102 102 THR CB C 70.007 0.3 1 1125 102 102 THR CG2 C 22.111 0.3 1 1126 102 102 THR N N 101.488 0.3 1 1127 103 103 ASN H H 7.040 0.020 1 1128 103 103 ASN HA H 4.900 0.020 1 1129 103 103 ASN HB2 H 2.800 0.020 2 1130 103 103 ASN HB3 H 2.509 0.020 2 1131 103 103 ASN HD21 H 7.884 0.020 1 1132 103 103 ASN HD22 H 6.372 0.020 1 1133 103 103 ASN C C 171.305 0.3 1 1134 103 103 ASN CA C 53.099 0.3 1 1135 103 103 ASN CB C 41.697 0.3 1 1136 103 103 ASN N N 118.524 0.3 1 1137 104 104 GLU H H 7.319 0.020 1 1138 104 104 GLU HA H 4.256 0.020 1 1139 104 104 GLU HB2 H 2.065 0.020 2 1140 104 104 GLU HB3 H 1.988 0.020 2 1141 104 104 GLU HG2 H 2.339 0.020 1 1142 104 104 GLU CA C 58.289 0.3 1 1143 104 104 GLU CB C 31.511 0.3 1 1144 104 104 GLU CG C 36.583 0.3 1 1145 104 104 GLU N N 124.860 0.3 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D C(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'HEME C' _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 1 105 1 HEC HAA1 H 18.951 0.01 1 2 105 1 HEC HAA2 H 11.508 0.01 1 3 105 1 HEC HAB H -1.089 0.01 1 4 105 1 HEC HAD2 H -1.689 0.01 1 5 105 1 HEC HBA1 H 1.827 0.01 2 6 105 1 HEC HBA2 H -0.581 0.01 2 7 105 1 HEC HBB1 H -2.552 0.01 1 8 105 1 HEC HBB2 H -2.552 0.01 1 9 105 1 HEC HBB3 H -2.552 0.01 1 10 105 1 HEC HBD1 H 1.202 0.01 2 11 105 1 HEC HHB H -1.067 0.01 1 12 105 1 HEC HHD H -0.838 0.01 1 13 105 1 HEC HMA1 H 36.405 0.01 1 14 105 1 HEC HMA2 H 36.405 0.01 1 15 105 1 HEC HMA3 H 36.405 0.01 1 16 105 1 HEC HMB1 H 6.812 0.01 1 17 105 1 HEC HMB2 H 6.812 0.01 1 18 105 1 HEC HMB3 H 6.812 0.01 1 19 105 1 HEC HMC1 H 33.424 0.01 1 20 105 1 HEC HMC2 H 33.424 0.01 1 21 105 1 HEC HMC3 H 33.424 0.01 1 22 105 1 HEC HMD1 H 9.863 0.01 1 23 105 1 HEC HMD2 H 9.863 0.01 1 24 105 1 HEC HMD3 H 9.863 0.01 1 stop_ save_