data_15763 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of human Mia40 ; _BMRB_accession_number 15763 _BMRB_flat_file_name bmr15763.str _Entry_type original _Submission_date 2008-05-08 _Accession_date 2008-05-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The pdb submitted file contains the coordinates of the folded region of the protein. Residues 1-44 and 110-146 are therefore missing as not well-structured.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Ciofi Baffoni' Simone . . 2 Bertini Ivano . . 3 Gallo Angelo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 353 "13C chemical shifts" 240 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-02-09 original author . stop_ _Original_release_date 2009-02-09 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'MIA40 is an oxidoreductase that catalyzes oxidative protein folding in mitochondria' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19182799 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Banci Lucia . . 2 Bertini Ivano . . 3 Cefaro Chiara . . 4 Ciofi-Baffoni Simone . . 5 Gallo Angelo . . 6 Martinelli Manuele . . 7 Dionisia Sideris P. . 8 Nitsa Katrakili . . 9 Tokatlidis Kostas . . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_volume 16 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 198 _Page_last 206 _Year 2009 _Details . loop_ _Keyword 'mitochondrial oxidase' 'NMR structure' 'protein-protein interaction' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Human Mia40' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Human Mia40' $Human_Mia40 stop_ _System_molecular_weight 15996.3 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Human_Mia40 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Human_Mia40 _Molecular_mass 15996.3 _Mol_thiol_state 'free and disulfide bound' loop_ _Biological_function 'mitochondrial oxidase' 'protein folding' stop_ _Details 'Disulphide bonds are between C68-C101 and between C78-C91' ############################## # Polymer residue sequence # ############################## _Residue_count 146 _Mol_residue_sequence ; GSFTMSYCRQEGKDRIIFVT KEDHETPSSAELVADDPNDP YEEHGLILPNGNINWNCPCL GGMASGPCGEQFKSAFSCFH YSTEEIKGSDCVDQFRAMQE CMQKYPDLYPQEDEDEEEER EKKPAEQAEETAPIEATATK EEEGSS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 PHE 4 THR 5 MET 6 SER 7 TYR 8 CYS 9 ARG 10 GLN 11 GLU 12 GLY 13 LYS 14 ASP 15 ARG 16 ILE 17 ILE 18 PHE 19 VAL 20 THR 21 LYS 22 GLU 23 ASP 24 HIS 25 GLU 26 THR 27 PRO 28 SER 29 SER 30 ALA 31 GLU 32 LEU 33 VAL 34 ALA 35 ASP 36 ASP 37 PRO 38 ASN 39 ASP 40 PRO 41 TYR 42 GLU 43 GLU 44 HIS 45 GLY 46 LEU 47 ILE 48 LEU 49 PRO 50 ASN 51 GLY 52 ASN 53 ILE 54 ASN 55 TRP 56 ASN 57 CYS 58 PRO 59 CYS 60 LEU 61 GLY 62 GLY 63 MET 64 ALA 65 SER 66 GLY 67 PRO 68 CYS 69 GLY 70 GLU 71 GLN 72 PHE 73 LYS 74 SER 75 ALA 76 PHE 77 SER 78 CYS 79 PHE 80 HIS 81 TYR 82 SER 83 THR 84 GLU 85 GLU 86 ILE 87 LYS 88 GLY 89 SER 90 ASP 91 CYS 92 VAL 93 ASP 94 GLN 95 PHE 96 ARG 97 ALA 98 MET 99 GLN 100 GLU 101 CYS 102 MET 103 GLN 104 LYS 105 TYR 106 PRO 107 ASP 108 LEU 109 TYR 110 PRO 111 GLN 112 GLU 113 ASP 114 GLU 115 ASP 116 GLU 117 GLU 118 GLU 119 GLU 120 ARG 121 GLU 122 LYS 123 LYS 124 PRO 125 ALA 126 GLU 127 GLN 128 ALA 129 GLU 130 GLU 131 THR 132 ALA 133 PRO 134 ILE 135 GLU 136 ALA 137 THR 138 ALA 139 THR 140 LYS 141 GLU 142 GLU 143 GLU 144 GLY 145 SER 146 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17067 Mia40 100.00 146 99.32 99.32 2.09e-101 PDB 2K3J "The Solution Structure Of Human Mia40" 100.00 146 100.00 100.00 1.55e-102 PDB 2L0Y "Complex Hmia40-Hcox17" 100.00 146 99.32 99.32 2.09e-101 DBJ BAB71132 "unnamed protein product [Homo sapiens]" 93.84 155 99.27 100.00 2.41e-94 DBJ BAF83453 "unnamed protein product [Homo sapiens]" 97.26 142 100.00 100.00 2.95e-99 GB AAH17082 "CHCHD4 protein [Homo sapiens]" 97.26 142 100.00 100.00 2.95e-99 GB AAH33775 "CHCHD4 protein [Homo sapiens]" 97.26 142 100.00 100.00 2.95e-99 GB AIC53061 "CHCHD4, partial [synthetic construct]" 97.26 142 100.00 100.00 2.95e-99 GB EAW64180 "coiled-coil-helix-coiled-coil-helix domain containing 4, isoform CRA_a [Homo sapiens]" 97.26 142 100.00 100.00 2.95e-99 GB EAW64181 "coiled-coil-helix-coiled-coil-helix domain containing 4, isoform CRA_b [Homo sapiens]" 93.84 155 99.27 100.00 2.41e-94 REF NP_001091972 "mitochondrial intermembrane space import and assembly protein 40 isoform 1 [Homo sapiens]" 97.26 142 100.00 100.00 2.95e-99 REF NP_001185638 "coiled-coil-helix-coiled-coil-helix domain containing 4 [Macaca mulatta]" 97.26 142 97.89 98.59 2.06e-97 REF NP_653237 "mitochondrial intermembrane space import and assembly protein 40 isoform 2 [Homo sapiens]" 93.84 155 99.27 100.00 2.41e-94 REF XP_001157417 "PREDICTED: mitochondrial intermembrane space import and assembly protein 40 isoform X2 [Pan troglodytes]" 97.26 142 99.30 99.30 1.45e-98 REF XP_002813171 "PREDICTED: mitochondrial intermembrane space import and assembly protein 40 isoform X2 [Pongo abelii]" 97.26 142 99.30 99.30 1.45e-98 SP Q8N4Q1 "RecName: Full=Mitochondrial intermembrane space import and assembly protein 40; AltName: Full=Coiled-coil-helix-coiled-coil-hel" 97.26 142 100.00 100.00 2.95e-99 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Human_Mia40 Human 9606 Eukaryota Metazoa Homo sapiens 'Mitochondrial intermembrane space import and assembly protein 40' 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 $Human_Mia40 'recombinant technology' . Escherichia coli Origami-pLysS pDEST/HIS-MBP 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 $Human_Mia40 0.5-1 mM '[U-100% 15N]' DTT 2 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Human_Mia40 0.5-1 mM '[U-100% 13C; U-100% 15N]' DTT 2 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ 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_AMBER _Saveframe_category software _Name AMBER _Version 8.0 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task 'geometry optimization' refinement stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_PECAN _Saveframe_category software _Name PECAN _Version . loop_ _Vendor _Address _Electronic_address Eghbalnia . . stop_ loop_ _Task 'Prediction of secondary structure' stop_ _Details . save_ save_WhatIF _Saveframe_category software _Name WhatIF _Version . loop_ _Vendor _Address _Electronic_address Vriend . . stop_ loop_ _Task 'Structure validation' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'Structure validation' stop_ _Details . save_ save_ATNOSCANDID _Saveframe_category software _Name ATHNOS-CANDID _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'NOEs assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.0 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HCCH-TOCSY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Human Mia40' _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 45 45 GLY H H 8.31 0.02 1 2 45 45 GLY HA2 H 3.62 0.02 2 3 45 45 GLY HA3 H 3.94 0.02 2 4 45 45 GLY C C 171.0 0.3 1 5 45 45 GLY CA C 42.7 0.3 1 6 45 45 GLY N N 109.3 0.3 1 7 46 46 LEU HA H 3.97 0.02 1 8 46 46 LEU HB2 H 1.42 0.02 2 9 46 46 LEU HB3 H 1.49 0.02 2 10 46 46 LEU HD1 H 0.61 0.02 1 11 46 46 LEU HD2 H 0.63 0.02 1 12 46 46 LEU HG H 0.65 0.02 1 13 46 46 LEU CA C 55.0 0.3 1 14 46 46 LEU CB C 40.3 0.3 1 15 46 46 LEU CD1 C 21.6 0.3 1 16 46 46 LEU CD2 C 21.5 0.3 1 17 46 46 LEU CG C 23.0 0.3 1 18 47 47 ILE H H 7.57 0.02 1 19 47 47 ILE HA H 4.27 0.02 1 20 47 47 ILE HB H 1.73 0.02 1 21 47 47 ILE HD1 H 0.21 0.02 1 22 47 47 ILE HG12 H 1.18 0.02 2 23 47 47 ILE HG13 H 1.12 0.02 2 24 47 47 ILE HG2 H 0.76 0.02 1 25 47 47 ILE C C 174.5 0.3 1 26 47 47 ILE CA C 54.6 0.3 1 27 47 47 ILE CB C 34.5 0.3 1 28 47 47 ILE CD1 C 7.6 0.3 1 29 47 47 ILE CG1 C 23.6 0.3 1 30 47 47 ILE CG2 C 14.3 0.3 1 31 47 47 ILE N N 115.0 0.3 1 32 48 48 LEU H H 8.76 0.02 1 33 48 48 LEU HA H 4.26 0.02 1 34 48 48 LEU HB2 H 1.76 0.02 2 35 48 48 LEU HB3 H 1.35 0.02 2 36 48 48 LEU HD1 H 0.71 0.02 1 37 48 48 LEU HD2 H 0.71 0.02 1 38 48 48 LEU HG H 0.71 0.02 1 39 48 48 LEU C C 174.4 0.3 1 40 48 48 LEU CA C 51.2 0.3 1 41 48 48 LEU CB C 37.8 0.3 1 42 48 48 LEU CD1 C 19.6 0.3 1 43 48 48 LEU CD2 C 19.6 0.3 1 44 48 48 LEU CG C 22.9 0.3 1 45 48 48 LEU N N 127.4 0.3 1 46 49 49 PRO HA H 4.17 0.02 1 47 49 49 PRO HB2 H 2.26 0.02 2 48 49 49 PRO HB3 H 1.75 0.02 2 49 49 49 PRO HD2 H 3.58 0.02 1 50 49 49 PRO HG2 H 1.91 0.02 1 51 49 49 PRO CA C 62.5 0.3 1 52 49 49 PRO CB C 28.9 0.3 1 53 49 49 PRO CD C 47.4 0.3 1 54 49 49 PRO CG C 24.8 0.3 1 55 50 50 ASN H H 7.18 0.02 1 56 50 50 ASN HA H 4.42 0.02 1 57 50 50 ASN HB2 H 3.10 0.02 2 58 50 50 ASN HB3 H 2.66 0.02 2 59 50 50 ASN HD21 H 6.43 0.02 1 60 50 50 ASN HD22 H 7.28 0.02 1 61 50 50 ASN C C 173.7 0.3 1 62 50 50 ASN CA C 49.5 0.3 1 63 50 50 ASN CB C 34.4 0.3 1 64 50 50 ASN N N 111.0 0.3 1 65 50 50 ASN ND2 N 107.2 0.3 1 66 51 51 GLY H H 8.37 0.02 1 67 51 51 GLY HA2 H 4.22 0.02 2 68 51 51 GLY HA3 H 3.40 0.02 2 69 51 51 GLY C C 171.5 0.3 1 70 51 51 GLY CA C 42.2 0.3 1 71 51 51 GLY N N 108.4 0.3 1 72 52 52 ASN H H 7.81 0.02 1 73 52 52 ASN HA H 4.67 0.02 1 74 52 52 ASN HB2 H 2.75 0.02 2 75 52 52 ASN HB3 H 2.79 0.02 2 76 52 52 ASN HD21 H 6.92 0.02 1 77 52 52 ASN HD22 H 7.07 0.02 1 78 52 52 ASN C C 170.9 0.3 1 79 52 52 ASN CA C 49.4 0.3 1 80 52 52 ASN CB C 36.1 0.3 1 81 52 52 ASN N N 119.1 0.3 1 82 52 52 ASN ND2 N 110.8 0.3 1 83 53 53 ILE H H 8.07 0.02 1 84 53 53 ILE HA H 3.47 0.02 1 85 53 53 ILE HB H 0.52 0.02 1 86 53 53 ILE HD1 H 0.48 0.02 1 87 53 53 ILE HG12 H 0.15 0.02 2 88 53 53 ILE HG13 H 1.30 0.02 2 89 53 53 ILE HG2 H -0.83 0.02 1 90 53 53 ILE C C 172.3 0.3 1 91 53 53 ILE CA C 59.1 0.3 1 92 53 53 ILE CB C 36.0 0.3 1 93 53 53 ILE CD1 C 11.1 0.3 1 94 53 53 ILE CG1 C 26.0 0.3 1 95 53 53 ILE CG2 C 12.7 0.3 1 96 53 53 ILE N N 120.1 0.3 1 97 54 54 ASN H H 8.70 0.02 1 98 54 54 ASN HA H 4.35 0.02 1 99 54 54 ASN HB2 H 3.24 0.02 2 100 54 54 ASN HB3 H 2.09 0.02 2 101 54 54 ASN HD21 H 7.01 0.02 1 102 54 54 ASN HD22 H 7.70 0.02 1 103 54 54 ASN C C 172.3 0.3 1 104 54 54 ASN CA C 47.5 0.3 1 105 54 54 ASN CB C 34.2 0.3 1 106 54 54 ASN N N 123.2 0.3 1 107 54 54 ASN ND2 N 110.3 0.3 1 108 55 55 TRP H H 7.52 0.02 1 109 55 55 TRP HA H 4.30 0.02 1 110 55 55 TRP HB2 H 3.24 0.02 2 111 55 55 TRP HB3 H 2.85 0.02 2 112 55 55 TRP HD1 H 7.30 0.02 1 113 55 55 TRP HE1 H 10.10 0.02 1 114 55 55 TRP HE3 H 7.31 0.02 1 115 55 55 TRP HH2 H 7.35 0.02 1 116 55 55 TRP HZ2 H 7.46 0.02 1 117 55 55 TRP HZ3 H 6.71 0.02 1 118 55 55 TRP C C 172.1 0.3 1 119 55 55 TRP CA C 55.2 0.3 1 120 55 55 TRP CB C 26.4 0.3 1 121 55 55 TRP N N 124.6 0.3 1 122 56 56 ASN H H 7.38 0.02 1 123 56 56 ASN HA H 4.72 0.02 1 124 56 56 ASN HB2 H 2.86 0.02 2 125 56 56 ASN HB3 H 2.57 0.02 2 126 56 56 ASN HD21 H 6.88 0.02 1 127 56 56 ASN HD22 H 7.63 0.02 1 128 56 56 ASN C C 172.1 0.3 1 129 56 56 ASN CA C 49.5 0.3 1 130 56 56 ASN CB C 36.2 0.3 1 131 56 56 ASN N N 112.5 0.3 1 132 56 56 ASN ND2 N 113.5 0.3 1 133 57 57 CYS H H 7.46 0.02 1 134 57 57 CYS HA H 4.28 0.02 1 135 57 57 CYS HB2 H 3.14 0.02 2 136 57 57 CYS HB3 H 2.49 0.02 2 137 57 57 CYS C C 173.0 0.3 1 138 57 57 CYS CA C 54.9 0.3 1 139 57 57 CYS CB C 25.0 0.3 1 140 57 57 CYS N N 123.0 0.3 1 141 58 58 PRO HA H 4.20 0.02 1 142 58 58 PRO HB2 H 1.94 0.02 2 143 58 58 PRO HB3 H 2.31 0.02 2 144 58 58 PRO HD2 H 3.94 0.02 1 145 58 58 PRO HG2 H 1.94 0.02 1 146 58 58 PRO CA C 62.7 0.3 1 147 58 58 PRO CB C 29.3 0.3 1 148 58 58 PRO CD C 49.3 0.3 1 149 58 58 PRO CG C 25.0 0.3 1 150 59 59 CYS HA H 4.39 0.02 1 151 59 59 CYS HB2 H 2.89 0.02 1 152 59 59 CYS CA C 57.0 0.3 1 153 59 59 CYS CB C 24.4 0.3 1 154 60 60 LEU H H 7.50 0.02 1 155 60 60 LEU HA H 4.18 0.02 1 156 60 60 LEU HB2 H 1.74 0.02 2 157 60 60 LEU HB3 H 1.42 0.02 2 158 60 60 LEU HD1 H 0.11 0.02 1 159 60 60 LEU HD2 H 0.11 0.02 1 160 60 60 LEU HG H 0.60 0.02 1 161 60 60 LEU C C 175.7 0.3 1 162 60 60 LEU CA C 52.0 0.3 1 163 60 60 LEU CB C 39.0 0.3 1 164 60 60 LEU CD1 C 19.3 0.3 1 165 60 60 LEU CD2 C 19.0 0.3 1 166 60 60 LEU CG C 23.5 0.3 1 167 60 60 LEU N N 117.7 0.3 1 168 61 61 GLY H H 7.88 0.02 1 169 61 61 GLY HA2 H 3.83 0.02 2 170 61 61 GLY HA3 H 3.68 0.02 2 171 61 61 GLY C C 172.7 0.3 1 172 61 61 GLY CA C 44.7 0.3 1 173 61 61 GLY N N 105.7 0.3 1 174 62 62 GLY H H 8.58 0.02 1 175 62 62 GLY HA2 H 3.81 0.02 2 176 62 62 GLY HA3 H 3.68 0.02 2 177 62 62 GLY C C 174.0 0.3 1 178 62 62 GLY CA C 42.8 0.3 1 179 62 62 GLY N N 108.5 0.3 1 180 63 63 MET H H 7.46 0.02 1 181 63 63 MET HA H 3.87 0.02 1 182 63 63 MET HB2 H 0.44 0.02 2 183 63 63 MET HB3 H 0.77 0.02 2 184 63 63 MET HG2 H 2.11 0.02 2 185 63 63 MET HG3 H 2.17 0.02 2 186 63 63 MET C C 174.6 0.3 1 187 63 63 MET CA C 54.4 0.3 1 188 63 63 MET CB C 27.6 0.3 1 189 63 63 MET CG C 30.5 0.3 1 190 63 63 MET N N 118.5 0.3 1 191 64 64 ALA H H 8.08 0.02 1 192 64 64 ALA HA H 4.22 0.02 1 193 64 64 ALA HB H 1.37 0.02 1 194 64 64 ALA C C 173.8 0.3 1 195 64 64 ALA CA C 50.4 0.3 1 196 64 64 ALA CB C 16.5 0.3 1 197 64 64 ALA N N 117.5 0.3 1 198 65 65 SER H H 7.46 0.02 1 199 65 65 SER HA H 4.57 0.02 1 200 65 65 SER HB2 H 3.73 0.02 2 201 65 65 SER HB3 H 3.76 0.02 2 202 65 65 SER C C 171.5 0.3 1 203 65 65 SER CA C 54.8 0.3 1 204 65 65 SER CB C 61.8 0.3 1 205 65 65 SER N N 111.2 0.3 1 206 66 66 GLY H H 7.48 0.02 1 207 66 66 GLY HA2 H 3.98 0.02 2 208 66 66 GLY HA3 H 4.03 0.02 2 209 66 66 GLY C C 170.6 0.3 1 210 66 66 GLY CA C 42.0 0.3 1 211 66 66 GLY N N 108.8 0.3 1 212 67 67 PRO HA H 4.21 0.02 1 213 67 67 PRO HB2 H 1.80 0.02 2 214 67 67 PRO HB3 H 1.30 0.02 2 215 67 67 PRO HD2 H 3.39 0.02 2 216 67 67 PRO HD3 H 3.28 0.02 2 217 67 67 PRO HG2 H 1.21 0.02 2 218 67 67 PRO HG3 H 1.25 0.02 2 219 67 67 PRO CA C 62.0 0.3 1 220 67 67 PRO CB C 28.9 0.3 1 221 67 67 PRO CD C 46.6 0.3 1 222 67 67 PRO CG C 24.4 0.3 1 223 68 68 CYS H H 7.70 0.02 1 224 68 68 CYS HA H 5.45 0.02 1 225 68 68 CYS HB2 H 3.19 0.02 2 226 68 68 CYS HB3 H 2.17 0.02 2 227 68 68 CYS C C 173.5 0.3 1 228 68 68 CYS CA C 49.5 0.3 1 229 68 68 CYS CB C 36.2 0.3 1 230 68 68 CYS N N 115.3 0.3 1 231 69 69 GLY H H 7.84 0.02 1 232 69 69 GLY HA2 H 3.95 0.02 2 233 69 69 GLY HA3 H 3.55 0.02 2 234 69 69 GLY C C 173.3 0.3 1 235 69 69 GLY CA C 45.2 0.3 1 236 69 69 GLY N N 110.2 0.3 1 237 70 70 GLU H H 8.65 0.02 1 238 70 70 GLU HA H 3.76 0.02 1 239 70 70 GLU HB2 H 1.77 0.02 2 240 70 70 GLU HB3 H 1.83 0.02 2 241 70 70 GLU HG2 H 2.21 0.02 2 242 70 70 GLU HG3 H 2.11 0.02 2 243 70 70 GLU C C 176.8 0.3 1 244 70 70 GLU CA C 56.3 0.3 1 245 70 70 GLU CB C 26.0 0.3 1 246 70 70 GLU CG C 33.2 0.3 1 247 70 70 GLU N N 120.0 0.3 1 248 71 71 GLN H H 8.86 0.02 1 249 71 71 GLN HA H 3.85 0.02 1 250 71 71 GLN HB2 H 2.21 0.02 2 251 71 71 GLN HB3 H 1.56 0.02 2 252 71 71 GLN HE21 H 7.41 0.02 1 253 71 71 GLN HE22 H 6.86 0.02 1 254 71 71 GLN HG2 H 2.36 0.02 2 255 71 71 GLN HG3 H 2.42 0.02 2 256 71 71 GLN C C 177.4 0.3 1 257 71 71 GLN CA C 57.2 0.3 1 258 71 71 GLN CB C 24.4 0.3 1 259 71 71 GLN CG C 31.9 0.3 1 260 71 71 GLN N N 120.8 0.3 1 261 71 71 GLN NE2 N 109.5 0.3 1 262 72 72 PHE H H 8.89 0.02 1 263 72 72 PHE HA H 4.20 0.02 1 264 72 72 PHE HB2 H 2.83 0.02 2 265 72 72 PHE HB3 H 3.08 0.02 2 266 72 72 PHE HD1 H 6.95 0.02 1 267 72 72 PHE HE1 H 7.16 0.02 1 268 72 72 PHE HZ H 6.80 0.02 1 269 72 72 PHE C C 173.5 0.3 1 270 72 72 PHE CA C 59.0 0.3 1 271 72 72 PHE CB C 36.0 0.3 1 272 72 72 PHE N N 123.4 0.3 1 273 73 73 LYS H H 8.48 0.02 1 274 73 73 LYS HA H 3.43 0.02 1 275 73 73 LYS HB2 H 1.04 0.02 2 276 73 73 LYS HB3 H 1.41 0.02 2 277 73 73 LYS HD2 H 0.67 0.02 2 278 73 73 LYS HD3 H 0.84 0.02 2 279 73 73 LYS HE2 H 1.91 0.02 1 280 73 73 LYS HG2 H 1.06 0.02 2 281 73 73 LYS HG3 H -1.05 0.02 2 282 73 73 LYS C C 177.6 0.3 1 283 73 73 LYS CA C 56.7 0.3 1 284 73 73 LYS CB C 29.6 0.3 1 285 73 73 LYS CD C 26.9 0.3 1 286 73 73 LYS CE C 38.5 0.3 1 287 73 73 LYS CG C 21.7 0.3 1 288 73 73 LYS N N 119.9 0.3 1 289 74 74 SER H H 7.78 0.02 1 290 74 74 SER HA H 4.12 0.02 1 291 74 74 SER HB2 H 3.79 0.02 2 292 74 74 SER HB3 H 3.84 0.02 2 293 74 74 SER C C 174.3 0.3 1 294 74 74 SER CA C 58.7 0.3 1 295 74 74 SER CB C 59.9 0.3 1 296 74 74 SER N N 114.2 0.3 1 297 75 75 ALA H H 7.87 0.02 1 298 75 75 ALA HA H 3.84 0.02 1 299 75 75 ALA HB H 1.24 0.02 1 300 75 75 ALA C C 175.1 0.3 1 301 75 75 ALA CA C 53.2 0.3 1 302 75 75 ALA CB C 15.5 0.3 1 303 75 75 ALA N N 123.1 0.3 1 304 76 76 PHE H H 9.45 0.02 1 305 76 76 PHE HA H 3.70 0.02 1 306 76 76 PHE HB2 H 2.51 0.02 2 307 76 76 PHE HB3 H 2.00 0.02 2 308 76 76 PHE HD1 H 7.37 0.02 1 309 76 76 PHE HE1 H 7.39 0.02 1 310 76 76 PHE C C 174.6 0.3 1 311 76 76 PHE CA C 59.6 0.3 1 312 76 76 PHE CB C 35.8 0.3 1 313 76 76 PHE N N 118.8 0.3 1 314 77 77 SER H H 8.55 0.02 1 315 77 77 SER HA H 4.13 0.02 1 316 77 77 SER HB2 H 3.91 0.02 1 317 77 77 SER C C 172.2 0.3 1 318 77 77 SER CA C 60.1 0.3 1 319 77 77 SER CB C 59.8 0.3 1 320 77 77 SER N N 113.2 0.3 1 321 78 78 CYS H H 7.43 0.02 1 322 78 78 CYS HA H 4.08 0.02 1 323 78 78 CYS HB2 H 3.11 0.02 2 324 78 78 CYS HB3 H 3.09 0.02 2 325 78 78 CYS C C 174.0 0.3 1 326 78 78 CYS CA C 57.9 0.3 1 327 78 78 CYS CB C 36.4 0.3 1 328 78 78 CYS N N 118.9 0.3 1 329 79 79 PHE H H 8.27 0.02 1 330 79 79 PHE HA H 3.74 0.02 1 331 79 79 PHE HB2 H 3.07 0.02 2 332 79 79 PHE HB3 H 3.02 0.02 2 333 79 79 PHE HD1 H 6.91 0.02 1 334 79 79 PHE HE1 H 7.16 0.02 1 335 79 79 PHE C C 173.6 0.3 1 336 79 79 PHE CA C 59.2 0.3 1 337 79 79 PHE CB C 37.0 0.3 1 338 79 79 PHE N N 120.4 0.3 1 339 80 80 HIS H H 8.84 0.02 1 340 80 80 HIS HA H 3.46 0.02 1 341 80 80 HIS HB2 H 2.24 0.02 2 342 80 80 HIS HB3 H 2.17 0.02 2 343 80 80 HIS HD2 H 7.30 0.02 1 344 80 80 HIS C C 175.7 0.3 1 345 80 80 HIS CA C 57.0 0.3 1 346 80 80 HIS CB C 28.3 0.3 1 347 80 80 HIS N N 118.4 0.3 1 348 81 81 TYR H H 7.71 0.02 1 349 81 81 TYR HA H 4.08 0.02 1 350 81 81 TYR HB2 H 3.18 0.02 2 351 81 81 TYR HB3 H 2.61 0.02 2 352 81 81 TYR HD1 H 7.26 0.02 1 353 81 81 TYR HE1 H 6.82 0.02 1 354 81 81 TYR C C 172.4 0.3 1 355 81 81 TYR CA C 56.1 0.3 1 356 81 81 TYR CB C 34.8 0.3 1 357 81 81 TYR N N 113.4 0.3 1 358 82 82 SER H H 7.07 0.02 1 359 82 82 SER HA H 4.41 0.02 1 360 82 82 SER HB2 H 3.65 0.02 2 361 82 82 SER HB3 H 4.27 0.02 2 362 82 82 SER C C 174.5 0.3 1 363 82 82 SER CA C 56.3 0.3 1 364 82 82 SER CB C 59.2 0.3 1 365 82 82 SER N N 115.6 0.3 1 366 83 83 THR H H 9.29 0.02 1 367 83 83 THR HA H 4.40 0.02 1 368 83 83 THR HB H 4.46 0.02 1 369 83 83 THR HG2 H 1.08 0.02 1 370 83 83 THR C C 172.2 0.3 1 371 83 83 THR CA C 57.5 0.3 1 372 83 83 THR CB C 65.8 0.3 1 373 83 83 THR CG2 C 18.4 0.3 1 374 83 83 THR N N 120.4 0.3 1 375 84 84 GLU H H 7.17 0.02 1 376 84 84 GLU HA H 3.86 0.02 1 377 84 84 GLU HB2 H 1.52 0.02 2 378 84 84 GLU HB3 H 2.05 0.02 2 379 84 84 GLU HG2 H 2.19 0.02 1 380 84 84 GLU C C 173.3 0.3 1 381 84 84 GLU CA C 53.1 0.3 1 382 84 84 GLU CB C 28.4 0.3 1 383 84 84 GLU CG C 33.5 0.3 1 384 84 84 GLU N N 121.6 0.3 1 385 85 85 GLU H H 8.39 0.02 1 386 85 85 GLU HA H 3.73 0.02 1 387 85 85 GLU HB2 H 1.84 0.02 2 388 85 85 GLU HB3 H 1.93 0.02 2 389 85 85 GLU HG2 H 2.20 0.02 2 390 85 85 GLU HG3 H 2.11 0.02 2 391 85 85 GLU C C 175.5 0.3 1 392 85 85 GLU CA C 56.7 0.3 1 393 85 85 GLU CB C 26.9 0.3 1 394 85 85 GLU CG C 33.4 0.3 1 395 85 85 GLU N N 121.8 0.3 1 396 86 86 ILE H H 8.06 0.02 1 397 86 86 ILE HA H 4.06 0.02 1 398 86 86 ILE HB H 1.74 0.02 1 399 86 86 ILE HD1 H 0.73 0.02 1 400 86 86 ILE HG12 H 1.38 0.02 2 401 86 86 ILE HG13 H 1.05 0.02 2 402 86 86 ILE HG2 H 0.73 0.02 1 403 86 86 ILE C C 172.4 0.3 1 404 86 86 ILE CA C 56.8 0.3 1 405 86 86 ILE CB C 32.7 0.3 1 406 86 86 ILE CD1 C 9.4 0.3 1 407 86 86 ILE CG1 C 24.2 0.3 1 408 86 86 ILE CG2 C 14.6 0.3 1 409 86 86 ILE N N 117.8 0.3 1 410 87 87 LYS H H 8.20 0.02 1 411 87 87 LYS HA H 3.47 0.02 1 412 87 87 LYS HB2 H 1.55 0.02 2 413 87 87 LYS HB3 H 1.59 0.02 2 414 87 87 LYS HD2 H 1.33 0.02 2 415 87 87 LYS HD3 H 1.19 0.02 2 416 87 87 LYS HE2 H 2.09 0.02 2 417 87 87 LYS HE3 H 2.53 0.02 2 418 87 87 LYS HG2 H 0.46 0.02 2 419 87 87 LYS HG3 H 1.03 0.02 2 420 87 87 LYS C C 175.2 0.3 1 421 87 87 LYS CA C 56.8 0.3 1 422 87 87 LYS CB C 30.3 0.3 1 423 87 87 LYS CD C 26.8 0.3 1 424 87 87 LYS CE C 39.5 0.3 1 425 87 87 LYS CG C 22.3 0.3 1 426 87 87 LYS N N 130.3 0.3 1 427 88 88 GLY H H 8.82 0.02 1 428 88 88 GLY HA2 H 4.44 0.02 2 429 88 88 GLY HA3 H 3.56 0.02 2 430 88 88 GLY C C 172.8 0.3 1 431 88 88 GLY CA C 42.8 0.3 1 432 88 88 GLY N N 110.4 0.3 1 433 89 89 SER H H 8.57 0.02 1 434 89 89 SER HA H 4.04 0.02 1 435 89 89 SER HB2 H 3.83 0.02 2 436 89 89 SER HB3 H 3.95 0.02 2 437 89 89 SER C C 171.3 0.3 1 438 89 89 SER CA C 58.2 0.3 1 439 89 89 SER CB C 59.2 0.3 1 440 89 89 SER N N 118.0 0.3 1 441 90 90 ASP H H 10.48 0.02 1 442 90 90 ASP HA H 4.58 0.02 1 443 90 90 ASP HB2 H 2.49 0.02 2 444 90 90 ASP HB3 H 2.87 0.02 2 445 90 90 ASP C C 173.5 0.3 1 446 90 90 ASP CA C 50.5 0.3 1 447 90 90 ASP CB C 34.9 0.3 1 448 90 90 ASP N N 116.4 0.3 1 449 91 91 CYS H H 7.42 0.02 1 450 91 91 CYS HA H 5.18 0.02 1 451 91 91 CYS HB2 H 2.42 0.02 2 452 91 91 CYS HB3 H 2.86 0.02 2 453 91 91 CYS C C 172.8 0.3 1 454 91 91 CYS CA C 50.6 0.3 1 455 91 91 CYS CB C 38.0 0.3 1 456 91 91 CYS N N 117.3 0.3 1 457 92 92 VAL H H 7.32 0.02 1 458 92 92 VAL HA H 3.47 0.02 1 459 92 92 VAL HB H 1.99 0.02 1 460 92 92 VAL HG1 H 1.00 0.02 1 461 92 92 VAL HG2 H 0.90 0.02 1 462 92 92 VAL C C 175.7 0.3 1 463 92 92 VAL CA C 64.0 0.3 1 464 92 92 VAL CB C 29.3 0.3 1 465 92 92 VAL CG1 C 19.4 0.3 1 466 92 92 VAL CG2 C 18.2 0.3 1 467 92 92 VAL N N 120.5 0.3 1 468 93 93 ASP H H 8.87 0.02 1 469 93 93 ASP HA H 4.28 0.02 1 470 93 93 ASP HB2 H 2.46 0.02 1 471 93 93 ASP C C 176.5 0.3 1 472 93 93 ASP CA C 55.1 0.3 1 473 93 93 ASP CB C 36.8 0.3 1 474 93 93 ASP N N 120.5 0.3 1 475 94 94 GLN H H 9.14 0.02 1 476 94 94 GLN HA H 3.92 0.02 1 477 94 94 GLN HB2 H 2.02 0.02 2 478 94 94 GLN HB3 H 1.58 0.02 2 479 94 94 GLN HE21 H 7.39 0.02 1 480 94 94 GLN HE22 H 6.99 0.02 1 481 94 94 GLN HG2 H 2.43 0.02 2 482 94 94 GLN HG3 H 2.35 0.02 2 483 94 94 GLN C C 178.1 0.3 1 484 94 94 GLN CA C 57.1 0.3 1 485 94 94 GLN CB C 24.5 0.3 1 486 94 94 GLN CG C 31.8 0.3 1 487 94 94 GLN N N 121.8 0.3 1 488 94 94 GLN NE2 N 110.9 0.3 1 489 95 95 PHE H H 8.92 0.02 1 490 95 95 PHE HA H 4.13 0.02 1 491 95 95 PHE HB2 H 3.09 0.02 2 492 95 95 PHE HB3 H 3.17 0.02 2 493 95 95 PHE HD1 H 7.09 0.02 1 494 95 95 PHE HE1 H 7.18 0.02 1 495 95 95 PHE C C 175.1 0.3 1 496 95 95 PHE CA C 57.5 0.3 1 497 95 95 PHE CB C 34.5 0.3 1 498 95 95 PHE N N 122.5 0.3 1 499 96 96 ARG H H 8.50 0.02 1 500 96 96 ARG HA H 4.04 0.02 1 501 96 96 ARG HB2 H 1.91 0.02 1 502 96 96 ARG HD2 H 3.11 0.02 2 503 96 96 ARG HD3 H 3.14 0.02 2 504 96 96 ARG HG2 H 1.51 0.02 2 505 96 96 ARG HG3 H 1.69 0.02 2 506 96 96 ARG C C 175.7 0.3 1 507 96 96 ARG CA C 56.8 0.3 1 508 96 96 ARG CB C 26.8 0.3 1 509 96 96 ARG CD C 40.5 0.3 1 510 96 96 ARG CG C 24.5 0.3 1 511 96 96 ARG N N 121.6 0.3 1 512 97 97 ALA H H 7.96 0.02 1 513 97 97 ALA HA H 4.11 0.02 1 514 97 97 ALA HB H 1.41 0.02 1 515 97 97 ALA C C 178.6 0.3 1 516 97 97 ALA CA C 52.1 0.3 1 517 97 97 ALA CB C 15.2 0.3 1 518 97 97 ALA N N 120.3 0.3 1 519 98 98 MET H H 7.60 0.02 1 520 98 98 MET HA H 3.83 0.02 1 521 98 98 MET HB2 H 1.64 0.02 1 522 98 98 MET HG2 H 2.31 0.02 1 523 98 98 MET C C 173.9 0.3 1 524 98 98 MET CA C 56.4 0.3 1 525 98 98 MET CB C 30.1 0.3 1 526 98 98 MET CG C 29.9 0.3 1 527 98 98 MET N N 118.4 0.3 1 528 99 99 GLN H H 8.41 0.02 1 529 99 99 GLN HA H 3.80 0.02 1 530 99 99 GLN HB2 H 2.01 0.02 2 531 99 99 GLN HB3 H 2.07 0.02 2 532 99 99 GLN HG2 H 2.19 0.02 1 533 99 99 GLN C C 173.4 0.3 1 534 99 99 GLN CA C 56.8 0.3 1 535 99 99 GLN CB C 25.9 0.3 1 536 99 99 GLN CG C 31.1 0.3 1 537 99 99 GLN N N 120.8 0.3 1 538 100 100 GLU H H 8.51 0.02 1 539 100 100 GLU HA H 3.82 0.02 1 540 100 100 GLU HB2 H 1.86 0.02 2 541 100 100 GLU HB3 H 1.95 0.02 2 542 100 100 GLU HG2 H 2.36 0.02 2 543 100 100 GLU HG3 H 2.09 0.02 2 544 100 100 GLU C C 175.9 0.3 1 545 100 100 GLU CA C 56.5 0.3 1 546 100 100 GLU CB C 26.9 0.3 1 547 100 100 GLU CG C 34.0 0.3 1 548 100 100 GLU N N 117.6 0.3 1 549 101 101 CYS H H 7.31 0.02 1 550 101 101 CYS HA H 4.23 0.02 1 551 101 101 CYS HB2 H 3.02 0.02 2 552 101 101 CYS HB3 H 3.10 0.02 2 553 101 101 CYS C C 173.8 0.3 1 554 101 101 CYS CA C 57.8 0.3 1 555 101 101 CYS CB C 36.5 0.3 1 556 101 101 CYS N N 117.8 0.3 1 557 102 102 MET H H 8.40 0.02 1 558 102 102 MET HA H 3.82 0.02 1 559 102 102 MET HB2 H 1.80 0.02 2 560 102 102 MET HB3 H 1.84 0.02 2 561 102 102 MET HG2 H 2.39 0.02 2 562 102 102 MET HG3 H 1.08 0.02 2 563 102 102 MET C C 177.1 0.3 1 564 102 102 MET CA C 57.1 0.3 1 565 102 102 MET CB C 30.2 0.3 1 566 102 102 MET CG C 29.6 0.3 1 567 102 102 MET N N 119.1 0.3 1 568 103 103 GLN H H 7.85 0.02 1 569 103 103 GLN HA H 3.96 0.02 1 570 103 103 GLN HB2 H 2.01 0.02 2 571 103 103 GLN HB3 H 2.06 0.02 2 572 103 103 GLN HE21 H 7.39 0.02 1 573 103 103 GLN HE22 H 6.74 0.02 1 574 103 103 GLN HG2 H 2.49 0.02 2 575 103 103 GLN HG3 H 2.39 0.02 2 576 103 103 GLN C C 174.0 0.3 1 577 103 103 GLN CA C 55.0 0.3 1 578 103 103 GLN CB C 25.9 0.3 1 579 103 103 GLN CG C 31.6 0.3 1 580 103 103 GLN N N 117.2 0.3 1 581 103 103 GLN NE2 N 110.8 0.3 1 582 104 104 LYS H H 7.47 0.02 1 583 104 104 LYS HA H 3.88 0.02 1 584 104 104 LYS HB2 H 1.73 0.02 2 585 104 104 LYS HB3 H 1.33 0.02 2 586 104 104 LYS HD2 H 1.50 0.02 1 587 104 104 LYS HE2 H 2.85 0.02 1 588 104 104 LYS HG2 H 1.13 0.02 2 589 104 104 LYS HG3 H 1.49 0.02 2 590 104 104 LYS C C 173.2 0.3 1 591 104 104 LYS CA C 54.6 0.3 1 592 104 104 LYS CB C 29.6 0.3 1 593 104 104 LYS CD C 26.3 0.3 1 594 104 104 LYS CE C 39.3 0.3 1 595 104 104 LYS CG C 22.6 0.3 1 596 104 104 LYS N N 116.7 0.3 1 597 105 105 TYR H H 7.39 0.02 1 598 105 105 TYR HA H 5.04 0.02 1 599 105 105 TYR HB2 H 3.00 0.02 2 600 105 105 TYR HB3 H 3.03 0.02 2 601 105 105 TYR HD1 H 7.29 0.02 1 602 105 105 TYR HE1 H 6.78 0.02 1 603 105 105 TYR C C 170.8 0.3 1 604 105 105 TYR CA C 52.3 0.3 1 605 105 105 TYR CB C 36.7 0.3 1 606 105 105 TYR N N 115.7 0.3 1 607 106 106 PRO HA H 4.47 0.02 1 608 106 106 PRO HB2 H 2.19 0.02 2 609 106 106 PRO HB3 H 1.93 0.02 2 610 106 106 PRO HD2 H 3.57 0.02 2 611 106 106 PRO HD3 H 3.28 0.02 2 612 106 106 PRO HG2 H 1.92 0.02 2 613 106 106 PRO HG3 H 1.85 0.02 2 614 106 106 PRO CA C 61.8 0.3 1 615 106 106 PRO CB C 29.0 0.3 1 616 106 106 PRO CD C 47.6 0.3 1 617 106 106 PRO CG C 24.7 0.3 1 618 107 107 ASP H H 8.75 0.02 1 619 107 107 ASP HA H 4.31 0.02 1 620 107 107 ASP HB2 H 2.44 0.02 2 621 107 107 ASP HB3 H 2.56 0.02 2 622 107 107 ASP C C 174.0 0.3 1 623 107 107 ASP CA C 52.2 0.3 1 624 107 107 ASP CB C 36.8 0.3 1 625 107 107 ASP N N 114.8 0.3 1 626 108 108 LEU H H 7.27 0.02 1 627 108 108 LEU HA H 4.03 0.02 1 628 108 108 LEU HB2 H 1.15 0.02 2 629 108 108 LEU HB3 H 0.61 0.02 2 630 108 108 LEU HD1 H 0.49 0.02 1 631 108 108 LEU HD2 H 0.54 0.02 1 632 108 108 LEU HG H 1.23 0.02 1 633 108 108 LEU C C 173.8 0.3 1 634 108 108 LEU CA C 52.5 0.3 1 635 108 108 LEU CB C 40.0 0.3 1 636 108 108 LEU CD1 C 20.1 0.3 1 637 108 108 LEU CD2 C 22.6 0.3 1 638 108 108 LEU CG C 23.9 0.3 1 639 108 108 LEU N N 118.9 0.3 1 640 109 109 TYR H H 7.53 0.02 1 641 109 109 TYR HA H 5.00 0.02 1 642 109 109 TYR HB2 H 2.98 0.02 2 643 109 109 TYR HB3 H 2.72 0.02 2 644 109 109 TYR HD1 H 7.29 0.02 1 645 109 109 TYR HE1 H 6.54 0.02 1 646 109 109 TYR C C 169.7 0.3 1 647 109 109 TYR CA C 51.1 0.3 1 648 109 109 TYR CB C 35.8 0.3 1 649 109 109 TYR N N 117.0 0.3 1 650 110 110 PRO HA H 4.43 0.02 1 651 110 110 PRO HB2 H 2.19 0.02 2 652 110 110 PRO HB3 H 1.82 0.02 2 653 110 110 PRO HD2 H 3.51 0.02 2 654 110 110 PRO HD3 H 3.35 0.02 2 655 110 110 PRO HG2 H 1.91 0.02 1 656 110 110 PRO CA C 60.4 0.3 1 657 110 110 PRO CB C 29.5 0.3 1 658 110 110 PRO CD C 47.6 0.3 1 659 110 110 PRO CG C 24.8 0.3 1 stop_ save_