data_18919 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Full-Length Rabbit Cytochrome b5 ; _BMRB_accession_number 18919 _BMRB_flat_file_name bmr18919.str _Entry_type original _Submission_date 2012-12-26 _Accession_date 2012-12-26 _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 Subramanian Vivekanandan . . 2 Ahuja Shivani . . 3 Popovych Nataliya . . 4 Huang Rui . . 5 'Le Clair' Stephanie V . 6 Jahr Nicole . . 7 Soong Ronald . . 8 Xu Jiadi . . 9 Yamamoto Kazutoshi . . 10 Nanga Ravi P. . 11 Im Sang-Choul . . 12 Waskell Lucy . . 13 Ramamoorthy Ayyalusamy . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 589 "13C chemical shifts" 157 "15N chemical shifts" 101 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-17 update BMRB 'update entry citation' 2013-02-05 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (13)C and (15)N resonance assignments for the full-length mammalian cytochrome b5 in a membrane environment.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24105099 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vivekanandan Subramanian . . 2 Ahuja Shivani . . 3 Im Sang-Choul . . 4 Waskell Lucy . . 5 Ramamoorthy Ayyalusamy . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _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 2013 _Details . loop_ _Keyword 'full-length cytochrome b5' HADDOCK 'membrane protein' NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Full-length cytochrome b5 with heme B' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Full-length cytochrome b5' $Full-length_cytochrome_b5 'heme B' $entity_HEB stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'electron transport' stop_ _Database_query_date . _Details 'Heme Fe(III) is coordinated to His44 and His68' save_ ######################## # Monomeric polymers # ######################## save_Full-length_cytochrome_b5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Full-length_cytochrome_b5 _Molecular_mass 15350 _Mol_thiol_state 'not present' loop_ _Biological_function 'electron transport' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 134 _Mol_residue_sequence ; MAAQSDKDVKYYTLEEIKKH NHSKSTWLILHHKVYDLTKF LEEHPGGEEVLREQAGGDAT ENFEDVGHSTDARELSKTFI IGELHPDDRSKLSKPMETLI TTVDSNSSWWTNWVIPAISA LIVALMYRLYMADD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ALA 4 GLN 5 SER 6 ASP 7 LYS 8 ASP 9 VAL 10 LYS 11 TYR 12 TYR 13 THR 14 LEU 15 GLU 16 GLU 17 ILE 18 LYS 19 LYS 20 HIS 21 ASN 22 HIS 23 SER 24 LYS 25 SER 26 THR 27 TRP 28 LEU 29 ILE 30 LEU 31 HIS 32 HIS 33 LYS 34 VAL 35 TYR 36 ASP 37 LEU 38 THR 39 LYS 40 PHE 41 LEU 42 GLU 43 GLU 44 HIS 45 PRO 46 GLY 47 GLY 48 GLU 49 GLU 50 VAL 51 LEU 52 ARG 53 GLU 54 GLN 55 ALA 56 GLY 57 GLY 58 ASP 59 ALA 60 THR 61 GLU 62 ASN 63 PHE 64 GLU 65 ASP 66 VAL 67 GLY 68 HIS 69 SER 70 THR 71 ASP 72 ALA 73 ARG 74 GLU 75 LEU 76 SER 77 LYS 78 THR 79 PHE 80 ILE 81 ILE 82 GLY 83 GLU 84 LEU 85 HIS 86 PRO 87 ASP 88 ASP 89 ARG 90 SER 91 LYS 92 LEU 93 SER 94 LYS 95 PRO 96 MET 97 GLU 98 THR 99 LEU 100 ILE 101 THR 102 THR 103 VAL 104 ASP 105 SER 106 ASN 107 SER 108 SER 109 TRP 110 TRP 111 THR 112 ASN 113 TRP 114 VAL 115 ILE 116 PRO 117 ALA 118 ILE 119 SER 120 ALA 121 LEU 122 ILE 123 VAL 124 ALA 125 LEU 126 MET 127 TYR 128 ARG 129 LEU 130 TYR 131 MET 132 ALA 133 ASP 134 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-19 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 295 "cytochrome b5" 61.19 82 97.56 100.00 3.43e-51 BMRB 4602 "CYTOCHROME B5" 70.15 94 100.00 100.00 7.18e-61 PDB 1DO9 "Solution Structure Of Oxidized Microsomal Rabbit Cytochrome B5. Factors Determining The Heterogeneous Binding Of The Heme" 70.15 94 100.00 100.00 7.18e-61 PDB 2M33 "Solution Nmr Structure Of Full-length Oxidized Microsomal Rabbit Cytochrome B5" 77.61 104 100.00 100.00 1.27e-68 DBJ BAA01712 "soluble cytochrome b5 [Oryctolagus cuniculus]" 72.39 98 100.00 100.00 1.98e-63 GB AAB03878 "cytochrome b-5 [Oryctolagus cuniculus]" 100.00 134 100.00 100.00 7.74e-93 GB AAB32285 "peditoxin, pedin=cytochrome b-like heme protein [Toxopneustes pileolus=sea urchins, Lamarck, Peptide, 82 aa]" 60.45 82 98.77 100.00 9.52e-51 PRF 1205244A "cytochrome b5" 64.93 90 97.70 98.85 7.87e-54 PRF 1908210A "cytochrome b5" 100.00 134 100.00 100.00 7.74e-93 REF NP_001164734 "soluble cytochrome b5 [Oryctolagus cuniculus]" 72.39 98 100.00 100.00 1.98e-63 REF NP_001164735 "cytochrome b5 [Oryctolagus cuniculus]" 100.00 134 100.00 100.00 7.74e-93 SP P00169 "RecName: Full=Cytochrome b5" 100.00 134 100.00 100.00 7.74e-93 stop_ save_ ############# # Ligands # ############# save_HEB _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_HEB (HEME B/C)" _BMRB_code HEB _PDB_code HEB _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 . ? HAB2 HAB2 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 . ? 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 ? ? SING CAB CBB ? ? SING CAB HAB ? ? SING CAB HAB2 ? ? SING CBB HBB1 ? ? SING CBB HBB2 ? ? SING CBB HBB3 ? ? SING NC C1C ? ? SING NC C4C ? ? DOUB C1C C2C ? ? SING C2C C3C ? ? SING C2C CMC ? ? DOUB C3C C4C ? ? SING C3C CAC ? ? SING CMC HMC1 ? ? SING CMC HMC2 ? ? SING CMC HMC3 ? ? DOUB CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC1 ? ? SING CBC HBC2 ? ? SING ND C1D ? ? DOUB ND C4D ? ? SING C1D C2D ? ? DOUB C2D C3D ? ? SING C2D CMD ? ? SING C3D C4D ? ? SING C3D CAD ? ? SING CMD HMD1 ? ? SING CMD HMD2 ? ? SING CMD HMD3 ? ? SING CAD CBD ? ? SING CAD HAD1 ? ? SING CAD HAD2 ? ? SING CBD CGD ? ? SING CBD HBD1 ? ? SING CBD HBD2 ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2D H2D ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Full-length_cytochrome_b5 rabbit 9986 Eukaryota Metazoa Oryctolagus cuniculus 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 $Full-length_cytochrome_b5 'recombinant technology' . Escherichia coli . pSC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details ; 100 mM potassium phosphate, 5% glycerol, pH 7.4 45 mM DPC micelles ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Full-length_cytochrome_b5 . mM 0.1 0.5 '[U-100% 13C; U-100% 15N; U-80% 2H]' $entity_HEB . mM 0.1 0.5 'natural abundance' 'potassium phosphate' 100 mM . . 'natural abundance' glycerol 5 % . . 'natural abundance' 'DPC micelles' 45 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 100 . 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 C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' 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 'Full-length cytochrome b5' _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 ALA HB H 1.413 0.000 . 2 4 4 GLN HB2 H 1.820 0.000 . 3 4 4 GLN HB3 H 1.820 0.000 . 4 4 4 GLN HG3 H 2.188 0.004 . 5 4 4 GLN HE21 H 6.685 0.006 . 6 4 4 GLN HE22 H 7.393 0.004 . 7 4 4 GLN NE2 N 112.779 0.033 . 8 5 5 SER HA H 4.154 0.000 . 9 6 6 ASP H H 8.234 0.000 . 10 6 6 ASP HA H 4.381 0.007 . 11 6 6 ASP HB2 H 2.965 0.003 . 12 6 6 ASP HB3 H 2.818 0.004 . 13 6 6 ASP CB C 38.906 0.035 . 14 7 7 LYS H H 7.921 0.002 . 15 7 7 LYS HA H 4.055 0.008 . 16 7 7 LYS HB2 H 1.499 0.007 . 17 7 7 LYS HB3 H 1.610 0.003 . 18 7 7 LYS HD2 H 1.191 0.008 . 19 7 7 LYS HD3 H 1.191 0.008 . 20 7 7 LYS HE2 H 2.779 0.001 . 21 7 7 LYS HE3 H 2.779 0.001 . 22 7 7 LYS CA C 56.040 0.055 . 23 7 7 LYS N N 120.513 0.063 . 24 8 8 ASP H H 7.984 0.005 . 25 8 8 ASP HA H 4.326 0.005 . 26 8 8 ASP HB2 H 2.407 0.048 . 27 8 8 ASP HB3 H 2.339 0.059 . 28 8 8 ASP CA C 53.818 0.019 . 29 8 8 ASP CB C 41.016 0.047 . 30 8 8 ASP N N 121.186 0.028 . 31 9 9 VAL H H 7.481 0.004 . 32 9 9 VAL HA H 3.529 0.007 . 33 9 9 VAL HB H 1.357 0.004 . 34 9 9 VAL HG1 H 0.452 0.007 . 35 9 9 VAL HG2 H 0.236 0.176 . 36 9 9 VAL CA C 61.401 0.037 . 37 9 9 VAL CB C 32.883 0.031 . 38 9 9 VAL CG2 C 17.800 0.234 . 39 9 9 VAL N N 121.817 0.030 . 40 10 10 LYS H H 7.920 0.008 . 41 10 10 LYS HA H 3.855 0.006 . 42 10 10 LYS HB2 H 1.369 0.002 . 43 10 10 LYS HB3 H 1.369 0.002 . 44 10 10 LYS HG2 H 0.965 0.004 . 45 10 10 LYS HG3 H 0.846 0.010 . 46 10 10 LYS HE2 H 2.689 0.005 . 47 10 10 LYS HE3 H 2.689 0.005 . 48 10 10 LYS CA C 54.277 0.048 . 49 10 10 LYS N N 127.215 0.039 . 50 11 11 TYR H H 7.933 0.004 . 51 11 11 TYR HA H 5.451 0.011 . 52 11 11 TYR HB2 H 2.610 0.006 . 53 11 11 TYR HB3 H 2.393 0.007 . 54 11 11 TYR HD1 H 6.619 0.005 . 55 11 11 TYR HD2 H 6.619 0.005 . 56 11 11 TYR HE1 H 6.376 0.004 . 57 11 11 TYR HE2 H 6.376 0.004 . 58 11 11 TYR CA C 54.575 0.066 . 59 11 11 TYR N N 121.820 0.038 . 60 12 12 TYR H H 8.415 0.005 . 61 12 12 TYR HA H 4.940 0.005 . 62 12 12 TYR HB2 H 2.923 0.004 . 63 12 12 TYR HB3 H 2.189 0.007 . 64 12 12 TYR HD1 H 6.643 0.008 . 65 12 12 TYR HD2 H 6.643 0.008 . 66 12 12 TYR HE1 H 6.285 0.005 . 67 12 12 TYR HE2 H 6.285 0.005 . 68 12 12 TYR CA C 56.064 0.029 . 69 12 12 TYR N N 118.201 0.019 . 70 13 13 THR H H 9.000 0.007 . 71 13 13 THR HA H 4.356 0.008 . 72 13 13 THR HB H 4.647 0.002 . 73 13 13 THR HG2 H 0.986 0.004 . 74 13 13 THR CA C 59.883 0.039 . 75 13 13 THR N N 115.326 0.042 . 76 14 14 LEU H H 9.500 0.007 . 77 14 14 LEU HA H 3.755 0.006 . 78 14 14 LEU HB2 H 1.503 0.017 . 79 14 14 LEU HB3 H 1.390 0.007 . 80 14 14 LEU HD1 H 0.691 0.011 . 81 14 14 LEU HD2 H 0.826 0.007 . 82 14 14 LEU CA C 57.859 0.054 . 83 14 14 LEU CD2 C 20.965 0.022 . 84 14 14 LEU N N 123.402 0.016 . 85 15 15 GLU H H 8.134 0.004 . 86 15 15 GLU HA H 3.612 0.005 . 87 15 15 GLU HB2 H 1.763 0.009 . 88 15 15 GLU HB3 H 1.763 0.009 . 89 15 15 GLU HG2 H 2.050 0.000 . 90 15 15 GLU HG3 H 2.050 0.000 . 91 15 15 GLU CA C 58.853 0.029 . 92 15 15 GLU N N 116.653 0.038 . 93 16 16 GLU H H 7.489 0.006 . 94 16 16 GLU HA H 3.857 0.006 . 95 16 16 GLU HB2 H 2.201 0.006 . 96 16 16 GLU HB3 H 2.049 0.014 . 97 16 16 GLU HG2 H 2.497 0.006 . 98 16 16 GLU HG3 H 2.497 0.006 . 99 16 16 GLU CA C 58.243 0.027 . 100 16 16 GLU CB C 29.853 0.056 . 101 16 16 GLU CG C 33.540 0.048 . 102 16 16 GLU N N 118.743 0.027 . 103 17 17 ILE H H 8.255 0.005 . 104 17 17 ILE HA H 3.374 0.004 . 105 17 17 ILE HB H 1.576 0.010 . 106 17 17 ILE HG12 H 0.491 0.004 . 107 17 17 ILE HG13 H 0.501 0.004 . 108 17 17 ILE HG2 H 0.483 0.007 . 109 17 17 ILE HD1 H 0.498 0.006 . 110 17 17 ILE CB C 39.103 0.142 . 111 17 17 ILE N N 121.104 0.025 . 112 18 18 LYS H H 7.730 0.004 . 113 18 18 LYS HA H 4.130 0.006 . 114 18 18 LYS HB2 H 2.058 0.002 . 115 18 18 LYS HB3 H 2.058 0.002 . 116 18 18 LYS HG2 H 1.351 0.000 . 117 18 18 LYS HG3 H 1.351 0.000 . 118 18 18 LYS HD2 H 1.602 0.002 . 119 18 18 LYS HD3 H 1.602 0.002 . 120 18 18 LYS HE2 H 3.382 0.004 . 121 18 18 LYS HE3 H 3.382 0.004 . 122 18 18 LYS CA C 57.843 0.082 . 123 18 18 LYS N N 116.369 0.022 . 124 19 19 LYS H H 6.870 0.005 . 125 19 19 LYS HA H 3.765 0.007 . 126 19 19 LYS HB2 H 1.372 0.006 . 127 19 19 LYS HB3 H 1.372 0.006 . 128 19 19 LYS HG2 H 1.093 0.001 . 129 19 19 LYS HG3 H 1.093 0.001 . 130 19 19 LYS HD2 H 1.209 0.006 . 131 19 19 LYS HD3 H 1.209 0.006 . 132 19 19 LYS HE2 H 2.684 0.008 . 133 19 19 LYS HE3 H 2.684 0.008 . 134 19 19 LYS CA C 56.493 0.055 . 135 19 19 LYS CG C 26.394 0.061 . 136 19 19 LYS N N 114.183 0.016 . 137 20 20 HIS H H 7.559 0.004 . 138 20 20 HIS HA H 3.768 0.008 . 139 20 20 HIS HB2 H 2.044 0.000 . 140 20 20 HIS HB3 H 1.593 0.001 . 141 20 20 HIS HD2 H 6.636 0.000 . 142 20 20 HIS CA C 52.950 0.080 . 143 20 20 HIS N N 121.788 0.020 . 144 21 21 ASN H H 7.240 0.006 . 145 21 21 ASN HA H 4.478 0.006 . 146 21 21 ASN HB2 H 2.752 0.004 . 147 21 21 ASN HB3 H 2.049 0.003 . 148 21 21 ASN HD21 H 7.286 0.005 . 149 21 21 ASN HD22 H 6.330 0.006 . 150 21 21 ASN CA C 50.639 0.049 . 151 21 21 ASN CB C 38.352 0.129 . 152 21 21 ASN N N 118.088 0.018 . 153 21 21 ASN ND2 N 109.453 0.026 . 154 22 22 HIS H H 7.335 0.005 . 155 22 22 HIS HA H 4.910 0.005 . 156 22 22 HIS HB2 H 3.117 0.006 . 157 22 22 HIS HB3 H 2.742 0.008 . 158 22 22 HIS HD2 H 7.064 0.004 . 159 22 22 HIS CA C 53.917 0.021 . 160 22 22 HIS CB C 34.148 0.047 . 161 22 22 HIS N N 117.219 0.014 . 162 23 23 SER H H 8.248 0.000 . 163 23 23 SER HA H 4.160 0.004 . 164 23 23 SER HB2 H 3.882 0.009 . 165 23 23 SER HB3 H 3.651 0.005 . 166 24 24 LYS H H 8.232 0.003 . 167 24 24 LYS HA H 4.343 0.005 . 168 24 24 LYS HB2 H 1.962 0.005 . 169 24 24 LYS HB3 H 1.714 0.001 . 170 24 24 LYS HG2 H 1.450 0.005 . 171 24 24 LYS HD2 H 1.335 0.003 . 172 24 24 LYS HD3 H 1.335 0.003 . 173 24 24 LYS CA C 55.554 0.059 . 174 24 24 LYS N N 118.104 0.039 . 175 25 25 SER H H 6.830 0.004 . 176 25 25 SER HA H 4.512 0.011 . 177 25 25 SER HB2 H 3.660 0.006 . 178 25 25 SER HB3 H 3.067 0.005 . 179 25 25 SER CA C 57.795 0.043 . 180 25 25 SER CB C 61.071 0.084 . 181 25 25 SER N N 115.381 0.029 . 182 26 26 THR H H 8.685 0.005 . 183 26 26 THR HA H 4.061 0.007 . 184 26 26 THR HB H 3.423 0.010 . 185 26 26 THR HG2 H 0.588 0.005 . 186 26 26 THR CA C 62.088 0.029 . 187 26 26 THR CB C 71.653 0.028 . 188 26 26 THR N N 125.199 0.027 . 189 27 27 TRP H H 8.621 0.005 . 190 27 27 TRP HA H 5.936 0.007 . 191 27 27 TRP HB2 H 2.745 0.006 . 192 27 27 TRP HB3 H 2.484 0.006 . 193 27 27 TRP HD1 H 6.495 0.004 . 194 27 27 TRP HE1 H 8.479 0.007 . 195 27 27 TRP HE3 H 6.410 0.024 . 196 27 27 TRP HZ2 H 6.342 0.004 . 197 27 27 TRP HZ3 H 5.510 0.002 . 198 27 27 TRP HH2 H 6.131 0.003 . 199 27 27 TRP CA C 51.650 0.042 . 200 27 27 TRP N N 127.090 0.029 . 201 27 27 TRP NE1 N 124.826 0.033 . 202 28 28 LEU H H 8.251 0.005 . 203 28 28 LEU HA H 4.214 0.011 . 204 28 28 LEU HB2 H 0.445 0.018 . 205 28 28 LEU HB3 H 0.923 0.006 . 206 28 28 LEU HD1 H -0.814 0.013 . 207 28 28 LEU HD2 H -0.987 0.010 . 208 28 28 LEU CA C 53.748 0.035 . 209 28 28 LEU CB C 44.705 0.039 . 210 28 28 LEU CD1 C 24.012 0.055 . 211 28 28 LEU CD2 C 22.871 0.050 . 212 28 28 LEU N N 116.081 0.032 . 213 29 29 ILE H H 7.766 0.007 . 214 29 29 ILE HA H 4.736 0.005 . 215 29 29 ILE HB H 1.123 0.009 . 216 29 29 ILE HG12 H 0.429 0.006 . 217 29 29 ILE HG13 H 0.294 0.000 . 218 29 29 ILE HG2 H 1.019 0.004 . 219 29 29 ILE CA C 58.550 0.027 . 220 29 29 ILE CB C 40.355 0.057 . 221 29 29 ILE CG1 C 18.207 0.090 . 222 29 29 ILE N N 120.670 0.019 . 223 30 30 LEU H H 8.112 0.007 . 224 30 30 LEU HA H 4.139 0.005 . 225 30 30 LEU HB2 H -0.050 0.009 . 226 30 30 LEU HB3 H 1.054 0.010 . 227 30 30 LEU HG H -0.406 0.011 . 228 30 30 LEU HD1 H -2.325 0.008 . 229 30 30 LEU HD2 H -1.083 0.006 . 230 30 30 LEU CB C 42.851 0.071 . 231 30 30 LEU CG C 24.616 0.054 . 232 30 30 LEU CD1 C 19.649 0.055 . 233 30 30 LEU CD2 C 21.770 0.061 . 234 30 30 LEU N N 121.860 0.022 . 235 31 31 HIS H H 9.025 0.005 . 236 31 31 HIS HA H 3.563 0.006 . 237 31 31 HIS HB2 H 2.847 0.011 . 238 31 31 HIS HB3 H 2.847 0.011 . 239 31 31 HIS HD2 H 6.742 0.006 . 240 31 31 HIS HE1 H 7.749 0.001 . 241 31 31 HIS CA C 56.742 0.047 . 242 31 31 HIS N N 125.665 0.031 . 243 32 32 HIS H H 8.342 0.004 . 244 32 32 HIS HA H 3.679 0.003 . 245 32 32 HIS HB2 H 3.419 0.004 . 246 32 32 HIS HB3 H 2.989 0.006 . 247 32 32 HIS CB C 29.432 0.084 . 248 32 32 HIS N N 108.298 0.023 . 249 33 33 LYS H H 8.106 0.008 . 250 33 33 LYS HA H 4.552 0.020 . 251 33 33 LYS HB2 H 1.901 0.002 . 252 33 33 LYS HB3 H 1.901 0.002 . 253 33 33 LYS HG2 H 1.147 0.000 . 254 33 33 LYS HG3 H 1.147 0.000 . 255 33 33 LYS N N 121.807 0.027 . 256 34 34 VAL H H 8.030 0.004 . 257 34 34 VAL HA H 3.831 0.009 . 258 34 34 VAL HB H 0.801 0.006 . 259 34 34 VAL HG1 H 0.315 0.092 . 260 34 34 VAL HG2 H -0.187 0.006 . 261 34 34 VAL CA C 61.256 0.098 . 262 34 34 VAL CB C 32.216 0.055 . 263 34 34 VAL CG1 C 18.978 0.044 . 264 34 34 VAL CG2 C 18.993 0.032 . 265 34 34 VAL N N 120.724 0.020 . 266 35 35 TYR H H 8.619 0.004 . 267 35 35 TYR HA H 4.169 0.008 . 268 35 35 TYR HB2 H 1.825 0.003 . 269 35 35 TYR HB3 H 1.600 0.007 . 270 35 35 TYR HD1 H 6.361 0.007 . 271 35 35 TYR HD2 H 6.361 0.007 . 272 35 35 TYR HE1 H 6.232 0.007 . 273 35 35 TYR HE2 H 6.232 0.007 . 274 35 35 TYR N N 126.472 0.046 . 275 36 36 ASP H H 7.925 0.004 . 276 36 36 ASP HA H 4.767 0.005 . 277 36 36 ASP HB2 H 2.693 0.006 . 278 36 36 ASP HB3 H 1.582 0.006 . 279 36 36 ASP CA C 52.350 0.024 . 280 36 36 ASP CB C 40.681 0.048 . 281 36 36 ASP N N 119.506 0.029 . 282 37 37 LEU H H 8.176 0.007 . 283 37 37 LEU HA H 4.051 0.005 . 284 37 37 LEU HB2 H 1.462 0.009 . 285 37 37 LEU HB3 H 0.817 0.005 . 286 37 37 LEU HD1 H 0.705 0.009 . 287 37 37 LEU CA C 52.308 0.020 . 288 37 37 LEU CB C 41.957 0.035 . 289 37 37 LEU N N 122.705 0.021 . 290 38 38 THR H H 8.472 0.005 . 291 38 38 THR HA H 3.485 0.006 . 292 38 38 THR HB H 4.115 0.010 . 293 38 38 THR HG2 H 1.131 0.004 . 294 38 38 THR CA C 68.689 0.014 . 295 38 38 THR CG2 C 18.112 0.037 . 296 38 38 THR N N 119.266 0.022 . 297 39 39 LYS H H 8.733 0.005 . 298 39 39 LYS HA H 4.380 0.006 . 299 39 39 LYS HB2 H 2.022 0.001 . 300 39 39 LYS HB3 H 1.793 0.003 . 301 39 39 LYS HG2 H 1.496 0.010 . 302 39 39 LYS HG3 H 1.496 0.010 . 303 39 39 LYS HD2 H 1.680 0.007 . 304 39 39 LYS HD3 H 1.680 0.007 . 305 39 39 LYS HE2 H 2.962 0.003 . 306 39 39 LYS HE3 H 2.962 0.003 . 307 39 39 LYS CA C 57.038 0.056 . 308 39 39 LYS CG C 22.426 0.047 . 309 39 39 LYS N N 117.328 0.022 . 310 40 40 PHE H H 7.955 0.006 . 311 40 40 PHE HA H 5.010 0.023 . 312 40 40 PHE HB2 H 2.707 0.004 . 313 40 40 PHE HB3 H 2.399 0.006 . 314 40 40 PHE HD1 H 7.416 0.003 . 315 40 40 PHE CA C 56.950 0.070 . 316 40 40 PHE N N 120.222 0.035 . 317 41 41 LEU H H 7.679 0.004 . 318 41 41 LEU HA H 4.696 0.006 . 319 41 41 LEU HB2 H 2.003 0.135 . 320 41 41 LEU HB3 H 2.225 0.005 . 321 41 41 LEU HG H 2.299 0.001 . 322 41 41 LEU HD1 H 1.104 0.007 . 323 41 41 LEU HD2 H 1.031 0.007 . 324 41 41 LEU CA C 60.124 0.031 . 325 41 41 LEU CB C 42.793 0.038 . 326 41 41 LEU CG C 24.177 0.074 . 327 41 41 LEU CD2 C 21.877 0.030 . 328 41 41 LEU N N 119.704 0.025 . 329 42 42 GLU H H 8.435 0.006 . 330 42 42 GLU HA H 4.752 0.005 . 331 42 42 GLU HB2 H 2.349 0.005 . 332 42 42 GLU HB3 H 2.209 0.004 . 333 42 42 GLU HG2 H 2.492 0.003 . 334 42 42 GLU HG3 H 2.492 0.003 . 335 42 42 GLU CA C 57.775 0.070 . 336 42 42 GLU CB C 30.128 0.024 . 337 42 42 GLU N N 112.489 0.017 . 338 43 43 GLU H H 8.157 0.003 . 339 43 43 GLU HA H 4.704 0.008 . 340 43 43 GLU HB2 H 2.313 0.016 . 341 43 43 GLU HB3 H 2.228 0.005 . 342 43 43 GLU HG2 H 2.477 0.005 . 343 43 43 GLU HG3 H 2.477 0.005 . 344 43 43 GLU CA C 55.567 0.045 . 345 43 43 GLU CB C 31.929 0.054 . 346 43 43 GLU N N 118.124 0.016 . 347 44 44 HIS H H 8.879 0.005 . 348 44 44 HIS HA H 6.623 0.000 . 349 44 44 HIS HB3 H 7.261 0.003 . 350 44 44 HIS N N 120.251 0.036 . 351 45 45 PRO HA H 4.268 0.004 . 352 45 45 PRO HB2 H 2.075 0.001 . 353 45 45 PRO HB3 H 2.075 0.001 . 354 45 45 PRO HG2 H 1.787 0.008 . 355 45 45 PRO HG3 H 1.787 0.008 . 356 45 45 PRO CA C 63.129 0.049 . 357 46 46 GLY H H 8.571 0.004 . 358 46 46 GLY HA2 H 3.816 0.002 . 359 46 46 GLY HA3 H 3.816 0.002 . 360 46 46 GLY N N 110.092 0.016 . 361 47 47 GLY H H 10.468 0.039 . 362 47 47 GLY HA2 H 5.978 0.004 . 363 47 47 GLY HA3 H 5.662 0.008 . 364 47 47 GLY CA C 46.257 0.067 . 365 48 48 GLU H H 9.910 0.005 . 366 48 48 GLU HA H 5.763 0.008 . 367 48 48 GLU HB2 H 2.754 0.020 . 368 48 48 GLU HB3 H 2.648 0.005 . 369 48 48 GLU HG2 H 2.752 0.000 . 370 48 48 GLU HG3 H 2.752 0.000 . 371 48 48 GLU CA C 59.041 0.105 . 372 48 48 GLU CB C 31.750 0.113 . 373 48 48 GLU CG C 33.715 0.044 . 374 48 48 GLU N N 121.367 0.023 . 375 49 49 GLU H H 9.477 0.004 . 376 49 49 GLU HA H 4.073 0.006 . 377 49 49 GLU HB2 H 2.348 0.004 . 378 49 49 GLU HB3 H 2.195 0.004 . 379 49 49 GLU HG2 H 2.450 0.008 . 380 49 49 GLU HG3 H 2.450 0.008 . 381 49 49 GLU CA C 61.330 0.028 . 382 49 49 GLU CB C 29.165 0.013 . 383 49 49 GLU N N 124.267 0.044 . 384 50 50 VAL H H 9.248 0.018 . 385 50 50 VAL HA H 3.883 0.009 . 386 50 50 VAL HB H 1.993 0.003 . 387 50 50 VAL HG1 H 1.442 0.008 . 388 50 50 VAL HG2 H 1.361 0.003 . 389 50 50 VAL CA C 63.688 0.067 . 390 50 50 VAL N N 112.543 0.048 . 391 51 51 LEU H H 7.207 0.007 . 392 51 51 LEU HA H 2.873 0.008 . 393 51 51 LEU HB2 H 2.573 0.014 . 394 51 51 LEU HB3 H 2.573 0.014 . 395 51 51 LEU HD1 H 0.573 0.004 . 396 51 51 LEU CA C 55.692 0.042 . 397 51 51 LEU CB C 41.634 0.049 . 398 51 51 LEU N N 116.426 0.033 . 399 52 52 ARG H H 8.330 0.005 . 400 52 52 ARG HA H 3.648 0.015 . 401 52 52 ARG HB2 H 1.879 0.009 . 402 52 52 ARG HB3 H 1.879 0.009 . 403 52 52 ARG HG2 H 1.562 0.006 . 404 52 52 ARG HG3 H 1.562 0.006 . 405 52 52 ARG HD2 H 3.176 0.006 . 406 52 52 ARG HD3 H 3.176 0.006 . 407 52 52 ARG CA C 58.951 0.051 . 408 52 52 ARG CG C 24.703 0.044 . 409 52 52 ARG CD C 40.431 0.082 . 410 52 52 ARG N N 119.023 0.039 . 411 53 53 GLU H H 7.967 0.004 . 412 53 53 GLU HA H 3.766 0.009 . 413 53 53 GLU HB2 H 1.780 0.010 . 414 53 53 GLU HB3 H 1.662 0.009 . 415 53 53 GLU HG2 H 2.177 0.007 . 416 53 53 GLU HG3 H 2.044 0.004 . 417 53 53 GLU CA C 58.008 0.051 . 418 53 53 GLU N N 116.609 0.023 . 419 54 54 GLN H H 6.392 0.005 . 420 54 54 GLN HA H 3.907 0.006 . 421 54 54 GLN HB2 H 1.053 0.010 . 422 54 54 GLN HB3 H 0.570 0.007 . 423 54 54 GLN HG2 H 1.778 0.006 . 424 54 54 GLN HG3 H 1.531 0.011 . 425 54 54 GLN HE21 H 7.120 0.005 . 426 54 54 GLN HE22 H 6.186 0.006 . 427 54 54 GLN CA C 52.558 0.072 . 428 54 54 GLN CB C 28.782 0.059 . 429 54 54 GLN CG C 31.884 0.048 . 430 54 54 GLN N N 112.813 0.033 . 431 54 54 GLN NE2 N 111.929 0.025 . 432 55 55 ALA H H 6.696 0.005 . 433 55 55 ALA HA H 3.508 0.011 . 434 55 55 ALA HB H 1.195 0.006 . 435 55 55 ALA CA C 52.896 0.020 . 436 55 55 ALA CB C 20.215 0.059 . 437 55 55 ALA N N 121.207 0.034 . 438 56 56 GLY H H 9.180 0.007 . 439 56 56 GLY HA2 H 3.356 0.005 . 440 56 56 GLY HA3 H 3.668 0.008 . 441 56 56 GLY CA C 44.771 0.091 . 442 56 56 GLY N N 111.197 0.035 . 443 57 57 GLY H H 7.154 0.006 . 444 57 57 GLY HA2 H 3.321 0.009 . 445 57 57 GLY HA3 H 3.964 0.006 . 446 57 57 GLY CA C 43.672 0.052 . 447 57 57 GLY N N 105.062 0.024 . 448 58 58 ASP H H 8.116 0.004 . 449 58 58 ASP HA H 4.498 0.009 . 450 58 58 ASP HB2 H 2.469 0.005 . 451 58 58 ASP HB3 H 2.015 0.001 . 452 58 58 ASP N N 117.483 0.032 . 453 59 59 ALA H H 8.085 0.006 . 454 59 59 ALA HA H 4.151 0.005 . 455 59 59 ALA HB H -0.168 0.021 . 456 59 59 ALA CA C 49.300 0.066 . 457 59 59 ALA CB C 19.658 0.062 . 458 59 59 ALA N N 129.054 0.045 . 459 60 60 THR H H 7.617 0.007 . 460 60 60 THR HA H 2.668 0.005 . 461 60 60 THR HB H 3.626 0.009 . 462 60 60 THR HG2 H 0.219 0.006 . 463 60 60 THR CA C 68.703 0.072 . 464 60 60 THR CB C 68.147 0.027 . 465 60 60 THR CG2 C 19.638 0.071 . 466 60 60 THR N N 117.463 0.023 . 467 61 61 GLU H H 8.343 0.005 . 468 61 61 GLU HA H 3.723 0.008 . 469 61 61 GLU HB2 H 1.668 0.007 . 470 61 61 GLU HB3 H 1.636 0.011 . 471 61 61 GLU HG2 H 2.065 0.010 . 472 61 61 GLU HG3 H 1.969 0.004 . 473 61 61 GLU CA C 59.435 0.033 . 474 61 61 GLU CB C 29.021 0.047 . 475 61 61 GLU N N 119.446 0.030 . 476 62 62 ASN H H 7.455 0.008 . 477 62 62 ASN HA H 4.029 0.008 . 478 62 62 ASN HB2 H 1.862 0.004 . 479 62 62 ASN HB3 H 1.410 0.006 . 480 62 62 ASN HD21 H 6.501 0.005 . 481 62 62 ASN HD22 H 7.221 0.006 . 482 62 62 ASN CA C 55.458 0.032 . 483 62 62 ASN CB C 37.658 0.054 . 484 62 62 ASN N N 116.305 0.033 . 485 62 62 ASN ND2 N 112.113 0.040 . 486 63 63 PHE H H 7.743 0.006 . 487 63 63 PHE HA H 2.940 0.008 . 488 63 63 PHE HB2 H 2.614 0.006 . 489 63 63 PHE HB3 H 0.555 0.011 . 490 63 63 PHE N N 118.171 0.040 . 491 64 64 GLU H H 8.647 0.006 . 492 64 64 GLU HA H 5.253 0.008 . 493 64 64 GLU HB2 H 2.588 0.007 . 494 64 64 GLU HB3 H 2.236 0.005 . 495 64 64 GLU HG2 H 2.941 0.008 . 496 64 64 GLU HG3 H 2.832 0.008 . 497 64 64 GLU CA C 58.725 0.058 . 498 64 64 GLU CB C 29.580 0.065 . 499 64 64 GLU CG C 32.608 0.044 . 500 64 64 GLU N N 120.190 0.018 . 501 65 65 ASP H H 8.685 0.005 . 502 65 65 ASP HA H 4.651 0.010 . 503 65 65 ASP HB2 H 2.793 0.003 . 504 65 65 ASP HB3 H 2.653 0.006 . 505 65 65 ASP CA C 57.056 0.017 . 506 65 65 ASP N N 121.685 0.041 . 507 66 66 VAL H H 7.963 0.005 . 508 66 66 VAL HA H 4.240 0.007 . 509 66 66 VAL HB H 1.396 0.000 . 510 66 66 VAL CA C 65.144 0.071 . 511 66 66 VAL N N 116.169 0.049 . 512 67 67 GLY H H 8.895 0.003 . 513 67 67 GLY HA2 H 4.762 0.005 . 514 67 67 GLY HA3 H 5.048 0.005 . 515 67 67 GLY CA C 47.628 0.035 . 516 67 67 GLY N N 109.219 0.035 . 517 68 68 HIS H H 11.404 0.024 . 518 69 69 SER H H 11.649 0.005 . 519 69 69 SER HA H 4.808 0.011 . 520 69 69 SER HB2 H 4.039 0.006 . 521 69 69 SER HB3 H 4.341 0.006 . 522 69 69 SER CA C 58.836 0.044 . 523 69 69 SER CB C 65.173 0.053 . 524 69 69 SER N N 126.060 0.000 . 525 70 70 THR H H 9.202 0.003 . 526 70 70 THR HA H 4.301 0.014 . 527 70 70 THR HB H 4.282 0.007 . 528 70 70 THR HG2 H 1.401 0.008 . 529 70 70 THR CA C 66.637 0.041 . 530 70 70 THR CB C 68.471 0.039 . 531 70 70 THR CG2 C 19.786 0.061 . 532 70 70 THR N N 116.948 0.041 . 533 71 71 ASP H H 8.192 0.009 . 534 71 71 ASP HA H 4.290 0.007 . 535 71 71 ASP HB2 H 2.394 0.005 . 536 71 71 ASP HB3 H 2.290 0.008 . 537 71 71 ASP N N 121.902 0.030 . 538 72 72 ALA H H 8.718 0.006 . 539 72 72 ALA HA H 3.902 0.002 . 540 72 72 ALA HB H 2.337 0.007 . 541 72 72 ALA N N 124.910 0.047 . 542 73 73 ARG H H 9.195 0.004 . 543 73 73 ARG HA H 4.522 0.010 . 544 73 73 ARG HB2 H 2.754 0.007 . 545 73 73 ARG HB3 H 2.530 0.005 . 546 73 73 ARG HG2 H 2.458 0.007 . 547 73 73 ARG HG3 H 2.458 0.007 . 548 73 73 ARG HD2 H 3.049 0.004 . 549 73 73 ARG HD3 H 3.049 0.004 . 550 73 73 ARG CA C 60.342 0.029 . 551 73 73 ARG N N 119.548 0.040 . 552 74 74 GLU H H 8.900 0.004 . 553 74 74 GLU HA H 4.062 0.004 . 554 74 74 GLU HB2 H 2.103 0.007 . 555 74 74 GLU HB3 H 2.002 0.003 . 556 74 74 GLU HG2 H 2.371 0.006 . 557 74 74 GLU HG3 H 2.254 0.004 . 558 74 74 GLU CA C 59.203 0.045 . 559 74 74 GLU CB C 29.218 0.022 . 560 74 74 GLU CG C 32.691 0.102 . 561 74 74 GLU N N 123.515 0.026 . 562 75 75 LEU H H 8.162 0.006 . 563 75 75 LEU HA H 4.002 0.006 . 564 75 75 LEU HB2 H 1.831 0.010 . 565 75 75 LEU HB3 H 1.503 0.012 . 566 75 75 LEU HG H 1.159 0.002 . 567 75 75 LEU HD1 H 1.167 0.000 . 568 75 75 LEU CA C 57.114 0.050 . 569 75 75 LEU CB C 41.362 0.026 . 570 75 75 LEU CG C 24.420 0.013 . 571 75 75 LEU N N 122.445 0.048 . 572 76 76 SER H H 8.326 0.005 . 573 76 76 SER HA H 3.662 0.010 . 574 76 76 SER HB2 H 3.273 0.004 . 575 76 76 SER HB3 H 3.273 0.004 . 576 76 76 SER CA C 61.736 0.070 . 577 76 76 SER N N 114.992 0.035 . 578 77 77 LYS H H 7.012 0.006 . 579 77 77 LYS HA H 3.845 0.007 . 580 77 77 LYS HB2 H 1.737 0.006 . 581 77 77 LYS HB3 H 1.586 0.004 . 582 77 77 LYS HG2 H 1.354 0.003 . 583 77 77 LYS HG3 H 1.354 0.003 . 584 77 77 LYS CA C 58.325 0.055 . 585 77 77 LYS N N 120.259 0.022 . 586 78 78 THR H H 7.457 0.004 . 587 78 78 THR HA H 3.738 0.004 . 588 78 78 THR HB H 3.524 0.007 . 589 78 78 THR HG2 H 0.825 0.011 . 590 78 78 THR CA C 63.464 0.015 . 591 78 78 THR CB C 69.046 0.059 . 592 78 78 THR CG2 C 17.942 0.053 . 593 78 78 THR N N 109.868 0.017 . 594 79 79 PHE H H 7.115 0.006 . 595 79 79 PHE HA H 3.382 0.006 . 596 79 79 PHE HB2 H 2.293 0.006 . 597 79 79 PHE HB3 H 2.293 0.006 . 598 79 79 PHE HD1 H 6.550 0.005 . 599 79 79 PHE HD2 H 6.550 0.005 . 600 79 79 PHE HE1 H 6.929 0.002 . 601 79 79 PHE HE2 H 6.929 0.002 . 602 79 79 PHE HZ H 6.807 0.006 . 603 79 79 PHE CA C 56.746 0.032 . 604 79 79 PHE CB C 39.998 0.061 . 605 79 79 PHE N N 118.163 0.031 . 606 80 80 ILE H H 6.598 0.009 . 607 80 80 ILE HA H 3.221 0.009 . 608 80 80 ILE HB H 1.205 0.007 . 609 80 80 ILE HG12 H -0.526 0.011 . 610 80 80 ILE HG13 H -0.526 0.011 . 611 80 80 ILE HG2 H 0.609 0.012 . 612 80 80 ILE HG2 H 1.104 0.004 . 613 80 80 ILE HG2 H 0.514 0.003 . 614 80 80 ILE HD1 H 0.552 0.008 . 615 80 80 ILE CA C 62.573 0.073 . 616 80 80 ILE CB C 38.526 0.064 . 617 80 80 ILE CG1 C 29.531 5.929 . 618 80 80 ILE CG2 C 21.642 0.023 . 619 80 80 ILE N N 120.554 0.055 . 620 81 81 ILE H H 8.412 0.007 . 621 81 81 ILE HA H 4.338 0.006 . 622 81 81 ILE HB H 1.552 0.007 . 623 81 81 ILE HG2 H 0.142 0.265 . 624 81 81 ILE HG2 H 0.483 0.012 . 625 81 81 ILE HG2 H -0.316 0.008 . 626 81 81 ILE HD1 H -1.384 0.007 . 627 81 81 ILE CA C 60.215 0.051 . 628 81 81 ILE CB C 39.336 0.043 . 629 81 81 ILE CG1 C 22.688 0.000 . 630 81 81 ILE CG2 C 15.562 0.089 . 631 81 81 ILE CD1 C 9.050 0.044 . 632 81 81 ILE N N 119.736 0.032 . 633 82 82 GLY H H 7.134 0.005 . 634 82 82 GLY HA2 H 4.141 0.007 . 635 82 82 GLY HA3 H 3.850 0.005 . 636 82 82 GLY CA C 45.133 0.039 . 637 82 82 GLY N N 110.926 0.044 . 638 83 83 GLU H H 8.822 0.006 . 639 83 83 GLU HA H 4.885 0.006 . 640 83 83 GLU HB2 H 1.959 0.005 . 641 83 83 GLU HB3 H 1.485 0.006 . 642 83 83 GLU HG2 H 1.949 0.009 . 643 83 83 GLU HG3 H 1.949 0.009 . 644 83 83 GLU CA C 54.118 0.053 . 645 83 83 GLU CB C 34.459 0.012 . 646 83 83 GLU N N 118.478 0.027 . 647 84 84 LEU H H 8.553 0.007 . 648 84 84 LEU HA H 4.360 0.002 . 649 84 84 LEU HB2 H 2.024 0.008 . 650 84 84 LEU HB3 H 0.754 0.003 . 651 84 84 LEU CB C 43.262 0.014 . 652 84 84 LEU N N 123.165 0.049 . 653 85 85 HIS H H 8.850 0.005 . 654 85 85 HIS HA H 3.547 0.009 . 655 85 85 HIS HB2 H 2.635 0.017 . 656 85 85 HIS HB3 H 2.362 0.004 . 657 85 85 HIS HD2 H 6.779 0.004 . 658 85 85 HIS HE1 H 7.320 0.000 . 659 85 85 HIS CA C 56.379 0.080 . 660 85 85 HIS N N 130.883 0.016 . 661 86 86 PRO HA H 3.478 0.009 . 662 86 86 PRO HG2 H 1.165 0.007 . 663 86 86 PRO HD2 H 2.010 0.019 . 664 86 86 PRO HD3 H 1.342 0.075 . 665 86 86 PRO CA C 65.353 0.051 . 666 86 86 PRO CG C 22.693 0.044 . 667 86 86 PRO CD C 49.551 0.030 . 668 87 87 ASP H H 10.889 0.007 . 669 87 87 ASP HA H 4.246 0.007 . 670 87 87 ASP HB2 H 2.478 0.001 . 671 87 87 ASP HB3 H 2.439 0.000 . 672 87 87 ASP CA C 56.389 0.039 . 673 87 87 ASP N N 121.230 0.049 . 674 88 88 ASP H H 7.946 0.005 . 675 88 88 ASP HA H 4.364 0.003 . 676 88 88 ASP HB2 H 2.701 0.003 . 677 88 88 ASP HB3 H 2.449 0.006 . 678 88 88 ASP N N 117.642 0.025 . 679 89 89 ARG H H 7.080 0.005 . 680 89 89 ARG HA H 3.692 0.004 . 681 89 89 ARG HB2 H 0.857 0.000 . 682 89 89 ARG HB3 H 1.500 0.003 . 683 89 89 ARG HG2 H 0.672 0.003 . 684 89 89 ARG HG3 H 0.672 0.003 . 685 89 89 ARG CA C 59.103 0.079 . 686 89 89 ARG CG C 24.715 0.051 . 687 89 89 ARG N N 119.774 0.044 . 688 90 90 SER HA H 4.666 0.014 . 689 90 90 SER HB2 H 3.683 0.000 . 690 90 90 SER HB3 H 3.683 0.000 . 691 91 91 LYS H H 7.527 0.000 . 692 91 91 LYS HA H 4.074 0.000 . 693 91 91 LYS HE2 H 2.854 0.000 . 694 91 91 LYS HE3 H 2.854 0.000 . 695 92 92 LEU H H 7.385 0.007 . 696 92 92 LEU HA H 4.187 0.010 . 697 92 92 LEU HB2 H 1.466 0.001 . 698 92 92 LEU HB3 H 1.507 0.000 . 699 92 92 LEU HD1 H 0.657 0.001 . 700 92 92 LEU HD2 H 0.722 0.010 . 701 92 92 LEU N N 119.376 0.015 . 702 93 93 SER H H 7.759 0.003 . 703 93 93 SER HA H 4.238 0.000 . 704 93 93 SER HB2 H 3.673 0.000 . 705 93 93 SER HB3 H 3.673 0.000 . 706 93 93 SER N N 115.743 0.043 . 707 94 94 LYS H H 8.186 0.000 . 708 94 94 LYS HB2 H 1.533 0.002 . 709 94 94 LYS HD2 H 1.266 0.000 . 710 94 94 LYS HD3 H 1.266 0.000 . 711 95 95 PRO HA H 4.254 0.086 . 712 95 95 PRO HB2 H 1.806 0.001 . 713 95 95 PRO HB3 H 2.111 0.001 . 714 95 95 PRO HG2 H 1.703 0.009 . 715 95 95 PRO HG3 H 1.703 0.009 . 716 95 95 PRO HD2 H 3.455 0.005 . 717 95 95 PRO HD3 H 3.616 0.007 . 718 95 95 PRO CA C 62.899 0.088 . 719 95 95 PRO CD C 47.535 0.059 . 720 96 96 MET H H 8.335 0.002 . 721 96 96 MET HA H 4.212 0.007 . 722 96 96 MET HB2 H 2.105 0.004 . 723 96 96 MET HB3 H 1.880 0.008 . 724 96 96 MET HG2 H 2.411 0.006 . 725 96 96 MET HG3 H 2.411 0.006 . 726 96 96 MET CB C 32.140 0.312 . 727 96 96 MET N N 120.778 0.047 . 728 97 97 GLU H H 8.325 0.054 . 729 97 97 GLU HA H 4.191 0.000 . 730 97 97 GLU HB2 H 1.877 0.000 . 731 97 97 GLU HB3 H 1.784 0.004 . 732 97 97 GLU HG2 H 2.072 0.019 . 733 97 97 GLU HG3 H 2.072 0.019 . 734 97 97 GLU N N 122.485 0.032 . 735 98 98 THR H H 8.076 0.003 . 736 98 98 THR HA H 4.179 0.005 . 737 98 98 THR HB H 4.023 0.056 . 738 98 98 THR HG2 H 1.017 0.002 . 739 98 98 THR N N 116.270 0.029 . 740 99 99 LEU H H 8.150 0.005 . 741 99 99 LEU HA H 4.087 0.000 . 742 99 99 LEU HG H 1.431 0.008 . 743 99 99 LEU HD1 H 0.721 0.003 . 744 99 99 LEU N N 125.629 0.042 . 745 100 100 ILE H H 8.113 0.000 . 746 101 101 THR H H 8.114 0.000 . 747 101 101 THR HA H 4.043 0.004 . 748 101 101 THR HG2 H 1.017 0.000 . 749 101 101 THR N N 118.648 0.010 . 750 102 102 THR H H 8.021 0.006 . 751 102 102 THR HA H 4.242 0.001 . 752 102 102 THR HB H 4.033 0.008 . 753 102 102 THR HG2 H 1.020 0.004 . 754 102 102 THR CB C 69.733 0.026 . 755 102 102 THR N N 117.268 0.026 . 756 103 103 VAL H H 8.032 0.007 . 757 103 103 VAL HA H 3.935 0.006 . 758 103 103 VAL HB H 1.894 0.005 . 759 103 103 VAL HG1 H 0.731 0.005 . 760 103 103 VAL HG2 H 0.731 0.005 . 761 103 103 VAL CA C 61.984 0.051 . 762 103 103 VAL CB C 32.581 0.053 . 763 103 103 VAL CG1 C 17.807 0.124 . 764 103 103 VAL N N 122.333 0.025 . 765 104 104 ASP H H 8.281 0.005 . 766 104 104 ASP HA H 4.473 0.003 . 767 104 104 ASP HB2 H 2.573 0.011 . 768 104 104 ASP HB3 H 2.471 0.000 . 769 104 104 ASP N N 124.499 0.018 . 770 105 105 SER HA H 4.114 0.000 . 771 105 105 SER HB2 H 4.004 0.000 . 772 105 105 SER HB3 H 4.004 0.000 . 773 106 106 ASN H H 7.581 0.002 . 774 106 106 ASN HA H 4.264 0.000 . 775 106 106 ASN HB2 H 2.977 0.000 . 776 106 106 ASN HB3 H 2.782 0.000 . 777 106 106 ASN N N 127.088 0.028 . 778 111 111 THR HG2 H 1.025 0.001 . 779 112 112 ASN HB2 H 2.647 0.004 . 780 112 112 ASN HB3 H 2.705 0.003 . 781 112 112 ASN HD21 H 6.815 0.005 . 782 112 112 ASN HD22 H 7.566 0.004 . 783 112 112 ASN ND2 N 113.640 0.051 . 784 113 113 TRP HA H 4.266 0.000 . 785 113 113 TRP HB2 H 2.855 0.000 . 786 113 113 TRP HB3 H 2.855 0.000 . 787 114 114 VAL HA H 3.834 0.000 . 788 116 116 PRO HB2 H 2.075 0.000 . 789 116 116 PRO HB3 H 2.075 0.000 . 790 116 116 PRO HG2 H 1.774 0.000 . 791 116 116 PRO HG3 H 1.774 0.000 . 792 116 116 PRO HD3 H 3.271 0.003 . 793 116 116 PRO CD C 47.675 0.111 . 794 120 120 ALA HA H 3.652 0.000 . 795 122 122 ILE H H 7.758 0.000 . 796 122 122 ILE HA H 4.474 0.690 . 797 122 122 ILE HB H 1.533 0.000 . 798 123 123 VAL HA H 4.207 0.000 . 799 123 123 VAL HG1 H -2.403 0.000 . 800 124 124 ALA H H 8.154 0.003 . 801 124 124 ALA HB H 1.230 0.006 . 802 124 124 ALA N N 124.593 0.010 . 803 125 125 LEU HA H 4.888 0.003 . 804 126 126 MET H H 8.144 0.013 . 805 126 126 MET HA H 4.040 0.002 . 806 126 126 MET HB2 H 1.673 0.001 . 807 126 126 MET HB3 H 1.740 0.003 . 808 126 126 MET HG2 H 1.966 0.001 . 809 126 126 MET HG3 H 1.966 0.001 . 810 126 126 MET N N 123.137 0.018 . 811 127 127 TYR H H 8.186 0.003 . 812 127 127 TYR HA H 4.487 0.006 . 813 127 127 TYR HB2 H 2.478 0.002 . 814 127 127 TYR HB3 H 2.584 0.005 . 815 127 127 TYR HD1 H 6.986 0.000 . 816 127 127 TYR HD2 H 6.986 0.000 . 817 127 127 TYR CA C 52.638 0.019 . 818 127 127 TYR CB C 38.952 0.039 . 819 127 127 TYR N N 119.910 0.041 . 820 128 128 ARG H H 8.139 0.004 . 821 128 128 ARG HD2 H 2.984 0.014 . 822 128 128 ARG HD3 H 2.984 0.014 . 823 128 128 ARG N N 121.788 0.027 . 824 129 129 LEU HB2 H 1.362 0.000 . 825 129 129 LEU HB3 H 1.866 0.000 . 826 129 129 LEU HG H 1.446 0.000 . 827 129 129 LEU HD1 H 0.672 0.007 . 828 129 129 LEU HD2 H 0.633 0.003 . 829 131 131 MET HB3 H 1.776 0.002 . 830 132 132 ALA HA H 4.007 0.006 . 831 132 132 ALA HB H 1.211 0.004 . 832 132 132 ALA CA C 52.332 0.030 . 833 132 132 ALA CB C 19.055 0.068 . 834 133 133 ASP H H 8.128 0.004 . 835 133 133 ASP HA H 4.439 0.007 . 836 133 133 ASP HB2 H 2.334 0.008 . 837 133 133 ASP HB3 H 2.537 0.004 . 838 133 133 ASP CA C 53.656 0.022 . 839 133 133 ASP CB C 41.390 0.033 . 840 133 133 ASP N N 120.504 0.016 . 841 134 134 ASP H H 7.753 0.003 . 842 134 134 ASP HA H 4.147 0.004 . 843 134 134 ASP HB2 H 2.353 0.001 . 844 134 134 ASP HB3 H 2.437 0.003 . 845 134 134 ASP CA C 55.487 0.016 . 846 134 134 ASP CB C 42.232 0.038 . 847 134 134 ASP N N 125.600 0.058 . stop_ save_