data_11020 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of human Cu(I)Cox17 ; _BMRB_accession_number 11020 _BMRB_flat_file_name bmr11020.str _Entry_type original _Submission_date 2007-12-10 _Accession_date 2007-12-10 _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 Banci Lucia . . 2 Bertini Ivano . . 3 'Ciofi Baffoni' Simone . . 4 Janicka Anna . . 5 Martinelli Manuele . . 6 Kozlowski Henryk . . 7 Palumaa Peep . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 388 "13C chemical shifts" 207 "15N chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-06-27 update BMRB 'complete entry citation' 2008-01-09 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 11019 'Chemical shifts of of the apo form of human Cox17' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'A structural-dynamical characterization of human Cox17' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18093982 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Banci Lucia . . 2 Bertini Ivano . . 3 'Ciofi Baffoni' Simone . . 4 Janicka Anna . . 5 Martinelli Manuele . . 6 Kozlowski Henryk . . 7 Palumaa Peep . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'Journal of Biological Chemistry' _Journal_volume 283 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7912 _Page_last 7920 _Year 2008 _Details . loop_ _Keyword NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Cu(I)Cox17 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Cu(I)Cox17 $Cox17 'COPPER (I) ION' $CU1 stop_ _System_molecular_weight 7391.192 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'copper(I) chaperone' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Cox17 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cox17 _Molecular_mass 7327.652 _Mol_thiol_state 'free and disulfide bound' loop_ _Biological_function 'copper chaperone' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 67 _Mol_residue_sequence ; GSFTMPGLVDSNPAPPESQE KKPLKPCCACPETKKARDAC IIEKGEEHCGHLIEAHKECM RALGFKI ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 PHE 4 THR 5 MET 6 PRO 7 GLY 8 LEU 9 VAL 10 ASP 11 SER 12 ASN 13 PRO 14 ALA 15 PRO 16 PRO 17 GLU 18 SER 19 GLN 20 GLU 21 LYS 22 LYS 23 PRO 24 LEU 25 LYS 26 PRO 27 CYS 28 CYS 29 ALA 30 CYS 31 PRO 32 GLU 33 THR 34 LYS 35 LYS 36 ALA 37 ARG 38 ASP 39 ALA 40 CYS 41 ILE 42 ILE 43 GLU 44 LYS 45 GLY 46 GLU 47 GLU 48 HIS 49 CYS 50 GLY 51 HIS 52 LEU 53 ILE 54 GLU 55 ALA 56 HIS 57 LYS 58 GLU 59 CYS 60 MET 61 ARG 62 ALA 63 LEU 64 GLY 65 PHE 66 LYS 67 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 11019 Cox17 100.00 67 100.00 100.00 1.41e-39 BMRB 17821 "Human C30S/C59S-Cox17 mutant" 100.00 67 97.01 97.01 6.07e-38 PDB 2LGQ "Human C30sC59S-Cox17 Mutant" 100.00 67 97.01 97.01 6.07e-38 PDB 2RN9 "Solution Structure Of Human Apocox17" 100.00 67 100.00 100.00 1.41e-39 PDB 2RNB "Solution Structure Of Human Cu(I)cox17" 100.00 67 100.00 100.00 1.41e-39 DBJ BAG35079 "unnamed protein product [Homo sapiens]" 94.03 63 100.00 100.00 4.02e-36 GB AAA98114 "COX17 [Homo sapiens]" 94.03 63 100.00 100.00 4.02e-36 GB AAF82569 "COX17 [Homo sapiens]" 94.03 63 100.00 100.00 4.02e-36 GB AAH10933 "COX17 cytochrome c oxidase assembly homolog (S. cerevisiae) [Homo sapiens]" 94.03 63 100.00 100.00 4.02e-36 GB AAI05281 "COX17 cytochrome c oxidase assembly homolog (S. cerevisiae) [Homo sapiens]" 94.03 63 100.00 100.00 4.02e-36 GB AAI08318 "COX17 cytochrome c oxidase assembly homolog (S. cerevisiae) [Homo sapiens]" 94.03 63 100.00 100.00 4.02e-36 REF NP_001239469 "cytochrome c oxidase copper chaperone [Pan troglodytes]" 94.03 63 100.00 100.00 4.02e-36 REF NP_001254468 "COX17 cytochrome c oxidase assembly homolog [Macaca mulatta]" 94.03 63 98.41 98.41 3.69e-35 REF NP_005685 "cytochrome c oxidase copper chaperone [Homo sapiens]" 94.03 63 100.00 100.00 4.02e-36 REF XP_002758821 "PREDICTED: cytochrome c oxidase copper chaperone [Callithrix jacchus]" 94.03 63 100.00 100.00 4.02e-36 REF XP_003261908 "PREDICTED: cytochrome c oxidase copper chaperone [Nomascus leucogenys]" 94.03 63 100.00 100.00 4.02e-36 SP Q14061 "RecName: Full=Cytochrome c oxidase copper chaperone" 94.03 63 100.00 100.00 4.02e-36 stop_ save_ ############# # Ligands # ############# save_CU1 _Saveframe_category ligand _Mol_type non-polymer _Name_common "CU1 (COPPER (I) ION)" _BMRB_code . _PDB_code CU1 _Molecular_mass 63.546 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Dec 20 02:17:48 2006 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CU CU CU N 1 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Cox17 human 9606 Eukaryota Metazoa Homo sapiens COX17 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 $Cox17 'recombinant technology' . Escherichia coli BL21-Origami(DE3) pETG-30A 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Cox17 . mM 0.5 1 'natural abundance' $CU1 . mM 0.5 1 'natural abundance' DTT 1 mM . . 'natural abundance' 'potassium phosphate' 50 mM . . 'natural abundance' H2O 90 % . . . D2O 10 % . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Cox17 . mM 0.5 1 '[U-100% 15N]' $CU1 . mM 0.5 1 'natural abundance' DTT 1 mM . . 'natural abundance' 'potassium phosphate' 50 mM . . 'natural abundance' H2O 90 % . . . D2O 10 % . . . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Cox17 . mM 0.5 1 '[U-100% 13C; U-100% 15N]' $CU1 . mM 0.5 1 'natural abundance' DTT 1 mM . . 'natural abundance' 'potassium phosphate' 50 mM . . 'natural abundance' H2O 90 % . . . D2O 10 % . . . stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_ATNOS _Saveframe_category software _Name ATNOS _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert, Wuthrich' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CANDID _Saveframe_category software _Name CANDID _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'NOEs assignment' 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 Koll' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_WhatIF _Saveframe_category software _Name WhatIF _Version . loop_ _Vendor _Address _Electronic_address Vriend . . stop_ loop_ _Task 'data analysis' 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 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_2 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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' 50 1 M pH 7.2 0.1 pH pressure 1 . atm temperature 298 0.2 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 '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_2 $sample_3 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Cu(I)Cox17 _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 PHE CA C 54.912 0.400 1 2 3 3 PHE HA H 4.627 0.020 1 3 3 3 PHE CB C 36.713 0.400 1 4 3 3 PHE HB3 H 2.964 0.020 2 5 3 3 PHE HB2 H 3.072 0.020 2 6 4 4 THR N N 116.900 0.400 1 7 4 4 THR H H 7.973 0.020 1 8 4 4 THR CA C 58.702 0.400 1 9 4 4 THR HA H 4.189 0.020 1 10 4 4 THR CB C 67.100 0.400 1 11 4 4 THR HB H 3.972 0.020 1 12 4 4 THR HG2 H 1.066 0.020 1 13 4 4 THR CG2 C 19.011 0.400 1 14 5 5 MET N N 123.843 0.400 1 15 5 5 MET H H 8.215 0.020 1 16 5 5 MET CA C 50.500 0.400 1 17 5 5 MET HA H 4.675 0.020 1 18 5 5 MET CB C 29.704 0.400 1 19 5 5 MET HB3 H 1.845 0.020 2 20 5 5 MET CG C 29.276 0.400 1 21 5 5 MET HG3 H 2.514 0.020 2 22 5 5 MET HB2 H 2.011 0.020 2 23 5 5 MET HG2 H 2.557 0.020 2 24 6 6 PRO CD C 47.818 0.400 1 25 6 6 PRO CA C 60.400 0.400 1 26 6 6 PRO HA H 4.305 0.020 1 27 6 6 PRO CB C 29.210 0.400 1 28 6 6 PRO HB3 H 1.841 0.020 2 29 6 6 PRO CG C 24.600 0.400 1 30 6 6 PRO HG3 H 1.950 0.020 2 31 6 6 PRO HD3 H 3.586 0.020 2 32 6 6 PRO HB2 H 2.217 0.020 2 33 6 6 PRO HD2 H 3.731 0.020 2 34 6 6 PRO HG2 H 1.950 0.020 2 35 7 7 GLY N N 108.790 0.400 1 36 7 7 GLY H H 8.359 0.020 1 37 7 7 GLY CA C 42.509 0.400 1 38 7 7 GLY HA3 H 3.836 0.020 2 39 7 7 GLY HA2 H 3.836 0.020 2 40 8 8 LEU N N 121.328 0.400 1 41 8 8 LEU H H 7.900 0.020 1 42 8 8 LEU CA C 52.438 0.400 1 43 8 8 LEU HA H 4.328 0.020 1 44 8 8 LEU CB C 39.669 0.400 1 45 8 8 LEU HB3 H 1.542 0.020 2 46 8 8 LEU CG C 24.215 0.400 1 47 8 8 LEU HG H 1.540 0.020 1 48 8 8 LEU HD1 H 0.890 0.020 2 49 8 8 LEU HD2 H 0.806 0.020 2 50 8 8 LEU CD1 C 22.208 0.400 1 51 8 8 LEU CD2 C 20.924 0.400 1 52 8 8 LEU HB2 H 1.542 0.020 2 53 9 9 VAL N N 120.281 0.400 1 54 9 9 VAL H H 8.021 0.020 1 55 9 9 VAL CA C 59.319 0.400 1 56 9 9 VAL HA H 4.040 0.020 1 57 9 9 VAL CB C 30.383 0.400 1 58 9 9 VAL HB H 1.977 0.020 1 59 9 9 VAL HG1 H 0.831 0.020 2 60 9 9 VAL HG2 H 0.840 0.020 2 61 9 9 VAL CG1 C 17.724 0.400 1 62 9 9 VAL CG2 C 18.300 0.400 1 63 10 10 ASP N N 123.943 0.400 1 64 10 10 ASP H H 8.276 0.020 1 65 10 10 ASP CA C 51.462 0.400 1 66 10 10 ASP HA H 4.500 0.020 1 67 10 10 ASP CB C 38.495 0.400 1 68 10 10 ASP HB3 H 2.629 0.020 2 69 10 10 ASP HB2 H 2.519 0.020 2 70 11 11 SER N N 115.981 0.400 1 71 11 11 SER H H 8.111 0.020 1 72 11 11 SER CA C 55.576 0.400 1 73 11 11 SER HA H 4.307 0.020 1 74 11 11 SER CB C 61.117 0.400 1 75 11 11 SER HB3 H 3.766 0.020 2 76 11 11 SER HB2 H 3.766 0.020 2 77 12 12 ASN N N 121.260 0.400 1 78 12 12 ASN H H 8.348 0.020 1 79 12 12 ASN CA C 48.800 0.400 1 80 12 12 ASN HA H 4.883 0.020 1 81 12 12 ASN CB C 36.200 0.400 1 82 12 12 ASN HB3 H 2.594 0.020 2 83 12 12 ASN ND2 N 113.403 0.400 1 84 12 12 ASN HD21 H 7.592 0.020 2 85 12 12 ASN HD22 H 6.821 0.020 2 86 12 12 ASN HB2 H 2.702 0.020 2 87 13 13 PRO CD C 47.724 0.400 1 88 13 13 PRO CA C 60.313 0.400 1 89 13 13 PRO HA H 4.307 0.020 1 90 13 13 PRO CB C 29.305 0.400 1 91 13 13 PRO HB3 H 1.826 0.020 2 92 13 13 PRO CG C 24.414 0.400 1 93 13 13 PRO HG3 H 1.900 0.020 2 94 13 13 PRO HD3 H 3.740 0.020 2 95 13 13 PRO HB2 H 2.146 0.020 2 96 13 13 PRO HD2 H 3.664 0.020 2 97 13 13 PRO HG2 H 1.940 0.020 2 98 14 14 ALA N N 125.248 0.400 1 99 14 14 ALA H H 8.250 0.020 1 100 14 14 ALA CA C 47.593 0.400 1 101 14 14 ALA HA H 4.481 0.020 1 102 14 14 ALA HB H 1.248 0.020 1 103 14 14 ALA CB C 15.436 0.400 1 104 15 15 PRO CD C 47.522 0.400 1 105 15 15 PRO CA C 58.657 0.400 1 106 15 15 PRO HA H 4.603 0.020 1 107 15 15 PRO CB C 27.989 0.400 1 108 15 15 PRO HB3 H 1.847 0.020 2 109 15 15 PRO CG C 24.610 0.400 1 110 15 15 PRO HG3 H 1.947 0.020 2 111 15 15 PRO HD3 H 3.724 0.020 2 112 15 15 PRO HB2 H 2.260 0.020 2 113 15 15 PRO HD2 H 3.533 0.020 2 114 15 15 PRO HG2 H 1.947 0.020 2 115 16 16 PRO CD C 47.900 0.400 1 116 16 16 PRO CA C 60.286 0.400 1 117 16 16 PRO HA H 4.310 0.020 1 118 16 16 PRO CB C 29.310 0.400 1 119 16 16 PRO HB3 H 1.830 0.020 2 120 16 16 PRO CG C 24.600 0.400 1 121 16 16 PRO HG3 H 1.955 0.020 2 122 16 16 PRO HD3 H 3.657 0.020 2 123 16 16 PRO HB2 H 2.228 0.020 2 124 16 16 PRO HD2 H 3.742 0.020 2 125 16 16 PRO HG2 H 1.955 0.020 2 126 17 17 GLU N N 120.026 0.400 1 127 17 17 GLU H H 8.556 0.020 1 128 17 17 GLU CA C 54.000 0.400 1 129 17 17 GLU HA H 4.169 0.020 1 130 17 17 GLU CB C 27.019 0.400 1 131 17 17 GLU HB3 H 1.846 0.020 2 132 17 17 GLU CG C 33.215 0.400 1 133 17 17 GLU HG3 H 2.188 0.020 2 134 17 17 GLU HB2 H 1.879 0.020 2 135 17 17 GLU HG2 H 2.188 0.020 2 136 18 18 SER N N 116.028 0.400 1 137 18 18 SER H H 8.230 0.020 1 138 18 18 SER CA C 55.500 0.400 1 139 18 18 SER HA H 4.315 0.020 1 140 18 18 SER CB C 61.187 0.400 1 141 18 18 SER HB3 H 3.836 0.020 2 142 18 18 SER HB2 H 3.754 0.020 2 143 19 19 GLN N N 121.301 0.400 1 144 19 19 GLN H H 8.252 0.020 1 145 19 19 GLN CA C 53.158 0.400 1 146 19 19 GLN HA H 4.247 0.020 1 147 19 19 GLN CB C 26.700 0.400 1 148 19 19 GLN HB3 H 1.916 0.020 2 149 19 19 GLN CG C 31.232 0.400 1 150 19 19 GLN HG3 H 2.273 0.020 2 151 19 19 GLN NE2 N 112.479 0.400 1 152 19 19 GLN HE21 H 6.781 0.020 2 153 19 19 GLN HE22 H 7.460 0.020 2 154 19 19 GLN HB2 H 2.025 0.020 2 155 19 19 GLN HG2 H 2.273 0.020 2 156 20 20 GLU N N 121.916 0.400 1 157 20 20 GLU H H 8.245 0.020 1 158 20 20 GLU CA C 53.925 0.400 1 159 20 20 GLU HA H 4.163 0.020 1 160 20 20 GLU CB C 27.429 0.400 1 161 20 20 GLU HB3 H 1.842 0.020 2 162 20 20 GLU CG C 33.500 0.400 1 163 20 20 GLU HG3 H 2.135 0.020 2 164 20 20 GLU HB2 H 1.884 0.020 2 165 20 20 GLU HG2 H 2.185 0.020 2 166 21 21 LYS N N 122.504 0.400 1 167 21 21 LYS H H 8.253 0.020 1 168 21 21 LYS CA C 53.200 0.400 1 169 21 21 LYS HA H 4.233 0.020 1 170 21 21 LYS CB C 29.916 0.400 1 171 21 21 LYS HB3 H 1.653 0.020 2 172 21 21 LYS CG C 22.013 0.400 1 173 21 21 LYS HG3 H 1.312 0.020 2 174 21 21 LYS CD C 26.200 0.400 1 175 21 21 LYS HD3 H 1.644 0.020 2 176 21 21 LYS CE C 39.400 0.400 1 177 21 21 LYS HE3 H 2.900 0.020 2 178 21 21 LYS HB2 H 1.739 0.020 2 179 21 21 LYS HD2 H 1.644 0.020 2 180 21 21 LYS HE2 H 2.900 0.020 2 181 21 21 LYS HG2 H 1.370 0.020 2 182 22 22 LYS N N 123.789 0.400 1 183 22 22 LYS H H 8.213 0.020 1 184 22 22 LYS CA C 51.300 0.400 1 185 22 22 LYS HA H 4.531 0.020 1 186 22 22 LYS CB C 29.831 0.400 1 187 22 22 LYS HB3 H 1.755 0.020 2 188 22 22 LYS CG C 21.872 0.400 1 189 22 22 LYS HG3 H 1.352 0.020 2 190 22 22 LYS CD C 26.310 0.400 1 191 22 22 LYS HD3 H 1.594 0.020 2 192 22 22 LYS CE C 39.420 0.400 1 193 22 22 LYS HE3 H 2.896 0.020 2 194 22 22 LYS HB2 H 1.630 0.020 2 195 22 22 LYS HD2 H 1.594 0.020 2 196 22 22 LYS HE2 H 2.896 0.020 2 197 22 22 LYS HG2 H 1.352 0.020 2 198 23 23 PRO CD C 47.767 0.400 1 199 23 23 PRO CA C 60.451 0.400 1 200 23 23 PRO HA H 4.331 0.020 1 201 23 23 PRO CB C 29.340 0.400 1 202 23 23 PRO HB3 H 1.844 0.020 2 203 23 23 PRO CG C 24.500 0.400 1 204 23 23 PRO HG3 H 1.925 0.020 2 205 23 23 PRO HD3 H 3.569 0.020 2 206 23 23 PRO HB2 H 2.170 0.020 2 207 23 23 PRO HD2 H 3.670 0.020 2 208 23 23 PRO HG2 H 1.950 0.020 2 209 24 24 LEU N N 122.817 0.400 1 210 24 24 LEU H H 8.180 0.020 1 211 24 24 LEU CA C 52.068 0.400 1 212 24 24 LEU HA H 4.296 0.020 1 213 24 24 LEU CB C 40.419 0.400 1 214 24 24 LEU HB3 H 1.602 0.020 2 215 24 24 LEU CG C 24.300 0.400 1 216 24 24 LEU HG H 1.541 0.020 1 217 24 24 LEU HD1 H 0.895 0.020 2 218 24 24 LEU HD2 H 0.845 0.020 2 219 24 24 LEU CD1 C 22.138 0.400 1 220 24 24 LEU CD2 C 22.000 0.400 1 221 24 24 LEU HB2 H 1.530 0.020 2 222 25 25 LYS N N 124.092 0.400 1 223 25 25 LYS H H 8.384 0.020 1 224 25 25 LYS CA C 51.738 0.400 1 225 25 25 LYS HA H 4.567 0.020 1 226 25 25 LYS CB C 32.288 0.400 1 227 25 25 LYS HB3 H 1.998 0.020 2 228 25 25 LYS CG C 22.560 0.400 1 229 25 25 LYS HG3 H 1.469 0.020 2 230 25 25 LYS CD C 26.630 0.400 1 231 25 25 LYS HD3 H 1.664 0.020 2 232 25 25 LYS CE C 39.400 0.400 1 233 25 25 LYS HE3 H 2.954 0.020 2 234 25 25 LYS HB2 H 1.998 0.020 2 235 25 25 LYS HD2 H 1.664 0.020 2 236 25 25 LYS HE2 H 2.954 0.020 2 237 25 25 LYS HG2 H 1.600 0.020 2 238 26 26 PRO CD C 47.678 0.400 1 239 26 26 PRO CA C 62.440 0.400 1 240 26 26 PRO HA H 3.411 0.020 1 241 26 26 PRO CB C 28.224 0.400 1 242 26 26 PRO HB3 H 1.486 0.020 2 243 26 26 PRO CG C 24.398 0.400 1 244 26 26 PRO HG3 H 1.958 0.020 2 245 26 26 PRO HD3 H 3.569 0.020 2 246 26 26 PRO HB2 H 1.620 0.020 2 247 26 26 PRO HD2 H 3.728 0.020 2 248 26 26 PRO HG2 H 1.958 0.020 2 249 27 27 CYS N N 112.533 0.400 1 250 27 27 CYS H H 7.366 0.020 1 251 27 27 CYS CA C 55.676 0.400 1 252 27 27 CYS HA H 4.306 0.020 1 253 27 27 CYS CB C 28.741 0.400 1 254 27 27 CYS HB3 H 2.789 0.020 2 255 27 27 CYS HB2 H 3.166 0.020 2 256 28 28 CYS N N 124.463 0.400 1 257 28 28 CYS H H 7.669 0.020 1 258 28 28 CYS CA C 57.900 0.400 1 259 28 28 CYS HA H 4.208 0.020 1 260 28 28 CYS CB C 30.031 0.400 1 261 28 28 CYS HB3 H 2.787 0.020 2 262 28 28 CYS HB2 H 3.049 0.020 2 263 29 29 ALA N N 121.906 0.400 1 264 29 29 ALA H H 6.922 0.020 1 265 29 29 ALA CA C 49.077 0.400 1 266 29 29 ALA HA H 4.201 0.020 1 267 29 29 ALA HB H 1.256 0.020 1 268 29 29 ALA CB C 18.446 0.400 1 269 30 30 CYS N N 115.301 0.400 1 270 30 30 CYS H H 9.093 0.020 1 271 30 30 CYS CA C 55.807 0.400 1 272 30 30 CYS HA H 4.348 0.020 1 273 30 30 CYS CB C 40.808 0.400 1 274 30 30 CYS HB2 H 3.815 0.020 2 275 30 30 CYS HB3 H 3.205 0.020 2 276 31 31 PRO CD C 47.914 0.400 1 277 31 31 PRO CA C 62.393 0.400 1 278 31 31 PRO HA H 4.167 0.020 1 279 31 31 PRO CB C 28.605 0.400 1 280 31 31 PRO HB3 H 1.841 0.020 2 281 31 31 PRO CG C 25.094 0.400 1 282 31 31 PRO HG3 H 2.096 0.020 2 283 31 31 PRO HD3 H 3.566 0.020 2 284 31 31 PRO HB2 H 2.151 0.020 2 285 31 31 PRO HD2 H 3.764 0.020 2 286 31 31 PRO HG2 H 2.058 0.020 2 287 32 32 GLU N N 118.588 0.400 1 288 32 32 GLU H H 8.122 0.020 1 289 32 32 GLU CA C 57.682 0.400 1 290 32 32 GLU HA H 4.059 0.020 1 291 32 32 GLU CB C 25.960 0.400 1 292 32 32 GLU HB3 H 2.080 0.020 2 293 32 32 GLU CG C 33.995 0.400 1 294 32 32 GLU HG3 H 2.318 0.020 2 295 32 32 GLU HB2 H 2.080 0.020 2 296 32 32 GLU HG2 H 2.255 0.020 2 297 33 33 THR N N 112.543 0.400 1 298 33 33 THR H H 8.539 0.020 1 299 33 33 THR CA C 61.854 0.400 1 300 33 33 THR HA H 3.994 0.020 1 301 33 33 THR CB C 64.102 0.400 1 302 33 33 THR HB H 4.206 0.020 1 303 33 33 THR HG2 H 1.197 0.020 1 304 33 33 THR CG2 C 19.636 0.400 1 305 34 34 LYS N N 126.910 0.400 1 306 34 34 LYS H H 8.026 0.020 1 307 34 34 LYS CA C 57.712 0.400 1 308 34 34 LYS HA H 2.804 0.020 1 309 34 34 LYS CB C 30.241 0.400 1 310 34 34 LYS HB3 H 1.645 0.020 2 311 34 34 LYS CG C 22.080 0.400 1 312 34 34 LYS HG3 H 1.179 0.020 2 313 34 34 LYS CD C 26.342 0.400 1 314 34 34 LYS HD3 H 1.551 0.020 2 315 34 34 LYS CE C 39.550 0.400 1 316 34 34 LYS HE3 H 2.881 0.020 2 317 34 34 LYS HB2 H 1.603 0.020 2 318 34 34 LYS HD2 H 1.450 0.020 2 319 34 34 LYS HE2 H 2.798 0.020 2 320 34 34 LYS HG2 H 0.719 0.020 2 321 35 35 LYS N N 117.896 0.400 1 322 35 35 LYS H H 7.799 0.020 1 323 35 35 LYS CA C 56.578 0.400 1 324 35 35 LYS HA H 3.911 0.020 1 325 35 35 LYS CB C 29.617 0.400 1 326 35 35 LYS HB3 H 1.841 0.020 2 327 35 35 LYS CG C 21.126 0.400 1 328 35 35 LYS HG3 H 1.483 0.020 2 329 35 35 LYS CD C 26.582 0.400 1 330 35 35 LYS HD3 H 1.617 0.020 2 331 35 35 LYS CE C 39.300 0.400 1 332 35 35 LYS HE3 H 2.858 0.020 2 333 35 35 LYS HB2 H 1.781 0.020 2 334 35 35 LYS HD2 H 1.617 0.020 2 335 35 35 LYS HE2 H 2.858 0.020 2 336 35 35 LYS HG2 H 1.342 0.020 2 337 36 36 ALA N N 119.983 0.400 1 338 36 36 ALA H H 7.460 0.020 1 339 36 36 ALA CA C 51.993 0.400 1 340 36 36 ALA HA H 4.059 0.020 1 341 36 36 ALA HB H 1.399 0.020 1 342 36 36 ALA CB C 15.211 0.400 1 343 37 37 ARG N N 118.554 0.400 1 344 37 37 ARG H H 7.877 0.020 1 345 37 37 ARG CA C 56.862 0.400 1 346 37 37 ARG HA H 3.641 0.020 1 347 37 37 ARG CB C 27.189 0.400 1 348 37 37 ARG HB3 H 1.628 0.020 2 349 37 37 ARG CG C 22.604 0.400 1 350 37 37 ARG HG3 H 1.474 0.020 2 351 37 37 ARG CD C 41.000 0.400 1 352 37 37 ARG HD3 H 3.294 0.020 2 353 37 37 ARG HE H 6.166 0.020 1 354 37 37 ARG HB2 H 1.968 0.020 2 355 37 37 ARG HD2 H 2.733 0.020 2 356 37 37 ARG HG2 H 1.241 0.020 2 357 38 38 ASP N N 120.063 0.400 1 358 38 38 ASP H H 8.767 0.020 1 359 38 38 ASP CA C 54.876 0.400 1 360 38 38 ASP HA H 4.172 0.020 1 361 38 38 ASP CB C 36.306 0.400 1 362 38 38 ASP HB3 H 2.527 0.020 2 363 38 38 ASP HB2 H 2.527 0.020 2 364 39 39 ALA N N 120.695 0.400 1 365 39 39 ALA H H 8.007 0.020 1 366 39 39 ALA CA C 52.030 0.400 1 367 39 39 ALA HA H 4.051 0.020 1 368 39 39 ALA HB H 1.370 0.020 1 369 39 39 ALA CB C 15.709 0.400 1 370 40 40 CYS N N 117.241 0.400 1 371 40 40 CYS H H 7.363 0.020 1 372 40 40 CYS CA C 57.992 0.400 1 373 40 40 CYS HA H 4.200 0.020 1 374 40 40 CYS CB C 36.625 0.400 1 375 40 40 CYS HB2 H 3.339 0.020 2 376 40 40 CYS HB3 H 2.884 0.020 2 377 41 41 ILE N N 121.574 0.400 1 378 41 41 ILE H H 8.356 0.020 1 379 41 41 ILE CA C 63.716 0.400 1 380 41 41 ILE HA H 3.070 0.020 1 381 41 41 ILE CB C 35.382 0.400 1 382 41 41 ILE HB H 1.802 0.020 1 383 41 41 ILE HG2 H 0.826 0.020 1 384 41 41 ILE CG2 C 14.410 0.400 1 385 41 41 ILE CG1 C 27.752 0.400 1 386 41 41 ILE HG13 H 1.908 0.020 2 387 41 41 ILE HD1 H 0.782 0.020 1 388 41 41 ILE CD1 C 11.410 0.400 1 389 41 41 ILE HG12 H 0.548 0.020 2 390 42 42 ILE N N 118.804 0.400 1 391 42 42 ILE H H 7.827 0.020 1 392 42 42 ILE CA C 61.312 0.400 1 393 42 42 ILE HA H 3.729 0.020 1 394 42 42 ILE CB C 35.606 0.400 1 395 42 42 ILE HB H 1.787 0.020 1 396 42 42 ILE HG2 H 0.875 0.020 1 397 42 42 ILE CG2 C 14.496 0.400 1 398 42 42 ILE CG1 C 26.422 0.400 1 399 42 42 ILE HG13 H 1.548 0.020 2 400 42 42 ILE HD1 H 0.770 0.020 1 401 42 42 ILE CD1 C 10.246 0.400 1 402 42 42 ILE HG12 H 1.185 0.020 2 403 43 43 GLU N N 118.221 0.400 1 404 43 43 GLU H H 7.567 0.020 1 405 43 43 GLU CA C 56.213 0.400 1 406 43 43 GLU HA H 4.091 0.020 1 407 43 43 GLU CB C 28.466 0.400 1 408 43 43 GLU HB3 H 2.001 0.020 2 409 43 43 GLU CG C 33.302 0.400 1 410 43 43 GLU HG3 H 2.346 0.020 2 411 43 43 GLU HB2 H 2.053 0.020 2 412 43 43 GLU HG2 H 2.076 0.020 2 413 44 44 LYS N N 114.391 0.400 1 414 44 44 LYS H H 8.860 0.020 1 415 44 44 LYS CA C 53.856 0.400 1 416 44 44 LYS HA H 4.494 0.020 1 417 44 44 LYS CB C 32.861 0.400 1 418 44 44 LYS HB3 H 1.781 0.020 2 419 44 44 LYS CG C 22.586 0.400 1 420 44 44 LYS HG3 H 1.301 0.020 2 421 44 44 LYS CD C 26.700 0.400 1 422 44 44 LYS HD3 H 1.560 0.020 2 423 44 44 LYS CE C 39.500 0.400 1 424 44 44 LYS HE3 H 2.902 0.020 2 425 44 44 LYS HB2 H 1.964 0.020 2 426 44 44 LYS HD2 H 1.620 0.020 2 427 44 44 LYS HE2 H 2.872 0.020 2 428 44 44 LYS HG2 H 1.435 0.020 2 429 45 45 GLY N N 108.576 0.400 1 430 45 45 GLY H H 7.723 0.020 1 431 45 45 GLY CA C 41.269 0.400 1 432 45 45 GLY HA3 H 4.593 0.020 2 433 45 45 GLY HA2 H 3.832 0.020 2 434 46 46 GLU N N 120.459 0.400 1 435 46 46 GLU H H 8.919 0.020 1 436 46 46 GLU CA C 58.348 0.400 1 437 46 46 GLU HA H 3.443 0.020 1 438 46 46 GLU CB C 27.200 0.400 1 439 46 46 GLU HB3 H 1.843 0.020 2 440 46 46 GLU CG C 33.754 0.400 1 441 46 46 GLU HG3 H 2.109 0.020 2 442 46 46 GLU HB2 H 1.964 0.020 2 443 46 46 GLU HG2 H 2.109 0.020 2 444 47 47 GLU N N 118.571 0.400 1 445 47 47 GLU H H 9.580 0.020 1 446 47 47 GLU CA C 56.155 0.400 1 447 47 47 GLU HA H 3.952 0.020 1 448 47 47 GLU CB C 25.673 0.400 1 449 47 47 GLU HB3 H 1.700 0.020 2 450 47 47 GLU CG C 32.830 0.400 1 451 47 47 GLU HG3 H 1.728 0.020 2 452 47 47 GLU HB2 H 1.741 0.020 2 453 47 47 GLU HG2 H 1.887 0.020 2 454 48 48 HIS N N 117.460 0.400 1 455 48 48 HIS H H 7.494 0.020 1 456 48 48 HIS CA C 53.392 0.400 1 457 48 48 HIS HA H 4.888 0.020 1 458 48 48 HIS CB C 28.706 0.400 1 459 48 48 HIS HB3 H 2.765 0.020 2 460 48 48 HIS ND1 N 225.200 0.400 1 461 48 48 HIS NE2 N 177.400 0.400 1 462 48 48 HIS HD2 H 7.162 0.020 1 463 48 48 HIS HE1 H 7.751 0.020 1 464 48 48 HIS HB2 H 3.383 0.020 2 465 49 49 CYS N N 116.001 0.400 1 466 49 49 CYS H H 7.474 0.020 1 467 49 49 CYS CA C 51.724 0.400 1 468 49 49 CYS HA H 5.110 0.020 1 469 49 49 CYS CB C 39.561 0.400 1 470 49 49 CYS HB2 H 3.232 0.020 2 471 49 49 CYS HB3 H 2.399 0.020 2 472 50 50 GLY N N 112.804 0.400 1 473 50 50 GLY H H 9.209 0.020 1 474 50 50 GLY CA C 45.605 0.400 1 475 50 50 GLY HA3 H 3.722 0.020 2 476 50 50 GLY HA2 H 4.093 0.020 2 477 51 51 HIS CA C 56.377 0.400 1 478 51 51 HIS HA H 4.457 0.020 1 479 51 51 HIS CB C 26.209 0.400 1 480 51 51 HIS HB3 H 3.086 0.020 2 481 51 51 HIS ND1 N 239.600 0.400 1 482 51 51 HIS NE2 N 171.500 0.400 1 483 51 51 HIS HD2 H 6.968 0.020 1 484 51 51 HIS HE1 H 7.884 0.020 1 485 51 51 HIS HB2 H 3.086 0.020 2 486 52 52 LEU N N 121.909 0.400 1 487 52 52 LEU H H 6.795 0.020 1 488 52 52 LEU CA C 53.815 0.400 1 489 52 52 LEU HA H 4.153 0.020 1 490 52 52 LEU CB C 39.121 0.400 1 491 52 52 LEU HB3 H 1.318 0.020 2 492 52 52 LEU CG C 29.322 0.400 1 493 52 52 LEU HG H 0.817 0.020 1 494 52 52 LEU HD1 H 0.701 0.020 2 495 52 52 LEU HD2 H 0.761 0.020 2 496 52 52 LEU CD1 C 19.864 0.400 1 497 52 52 LEU CD2 C 23.507 0.400 1 498 52 52 LEU HB2 H 1.578 0.020 2 499 53 53 ILE N N 124.147 0.400 1 500 53 53 ILE H H 8.264 0.020 1 501 53 53 ILE CA C 63.407 0.400 1 502 53 53 ILE HA H 3.434 0.020 1 503 53 53 ILE CB C 36.056 0.400 1 504 53 53 ILE HB H 1.992 0.020 1 505 53 53 ILE HG2 H 0.960 0.020 1 506 53 53 ILE CG2 C 14.009 0.400 1 507 53 53 ILE CG1 C 27.112 0.400 1 508 53 53 ILE HG13 H 1.607 0.020 2 509 53 53 ILE HD1 H 0.804 0.020 1 510 53 53 ILE CD1 C 11.338 0.400 1 511 53 53 ILE HG12 H 0.914 0.020 2 512 54 54 GLU N N 119.985 0.400 1 513 54 54 GLU H H 8.370 0.020 1 514 54 54 GLU CA C 56.261 0.400 1 515 54 54 GLU HA H 4.065 0.020 1 516 54 54 GLU CB C 26.016 0.400 1 517 54 54 GLU HB3 H 2.022 0.020 2 518 54 54 GLU CG C 32.800 0.400 1 519 54 54 GLU HG3 H 2.254 0.020 2 520 54 54 GLU HB2 H 2.044 0.020 2 521 54 54 GLU HG2 H 2.375 0.020 2 522 55 55 ALA N N 120.701 0.400 1 523 55 55 ALA H H 7.877 0.020 1 524 55 55 ALA CA C 57.004 0.400 1 525 55 55 ALA HA H 4.144 0.020 1 526 55 55 ALA HB H 1.465 0.020 1 527 55 55 ALA CB C 15.107 0.400 1 528 56 56 HIS N N 117.856 0.400 1 529 56 56 HIS H H 7.645 0.020 1 530 56 56 HIS CA C 57.054 0.400 1 531 56 56 HIS HA H 4.521 0.020 1 532 56 56 HIS CB C 28.731 0.400 1 533 56 56 HIS HB3 H 2.692 0.020 2 534 56 56 HIS ND1 N 223.100 0.400 1 535 56 56 HIS NE2 N 163.200 0.400 1 536 56 56 HIS HD2 H 6.888 0.020 1 537 56 56 HIS HE1 H 7.699 0.020 1 538 56 56 HIS HB2 H 3.158 0.020 2 539 57 57 LYS N N 118.596 0.400 1 540 57 57 LYS H H 7.678 0.020 1 541 57 57 LYS CA C 58.004 0.400 1 542 57 57 LYS HA H 3.576 0.020 1 543 57 57 LYS CB C 29.485 0.400 1 544 57 57 LYS HB3 H 1.745 0.020 2 545 57 57 LYS CG C 23.117 0.400 1 546 57 57 LYS HG3 H 1.655 0.020 2 547 57 57 LYS CD C 27.200 0.400 1 548 57 57 LYS HD3 H 1.610 0.020 2 549 57 57 LYS CE C 39.361 0.400 1 550 57 57 LYS HE3 H 2.740 0.020 2 551 57 57 LYS HB2 H 1.946 0.020 2 552 57 57 LYS HD2 H 1.610 0.020 2 553 57 57 LYS HE2 H 2.851 0.020 2 554 57 57 LYS HG2 H 1.221 0.020 2 555 58 58 GLU N N 117.707 0.400 1 556 58 58 GLU H H 8.480 0.020 1 557 58 58 GLU CA C 56.184 0.400 1 558 58 58 GLU HA H 3.990 0.020 1 559 58 58 GLU CB C 26.222 0.400 1 560 58 58 GLU HB3 H 1.984 0.020 2 561 58 58 GLU CG C 33.407 0.400 1 562 58 58 GLU HG3 H 2.290 0.020 2 563 58 58 GLU HB2 H 2.033 0.020 2 564 58 58 GLU HG2 H 2.260 0.020 2 565 59 59 CYS N N 121.001 0.400 1 566 59 59 CYS H H 7.641 0.020 1 567 59 59 CYS CA C 57.622 0.400 1 568 59 59 CYS HA H 4.103 0.020 1 569 59 59 CYS CB C 39.054 0.400 1 570 59 59 CYS HB2 H 3.156 0.020 2 571 59 59 CYS HB3 H 3.361 0.020 2 572 60 60 MET N N 119.143 0.400 1 573 60 60 MET H H 7.868 0.020 1 574 60 60 MET CA C 54.100 0.400 1 575 60 60 MET HA H 4.174 0.020 1 576 60 60 MET CB C 28.500 0.400 1 577 60 60 MET HB3 H 1.752 0.020 2 578 60 60 MET CG C 33.632 0.400 1 579 60 60 MET HG3 H 2.196 0.020 2 580 60 60 MET HB2 H 2.020 0.020 2 581 60 60 MET HG2 H 2.196 0.020 2 582 61 61 ARG N N 121.608 0.400 1 583 61 61 ARG H H 8.739 0.020 1 584 61 61 ARG CA C 56.500 0.400 1 585 61 61 ARG HA H 4.182 0.020 1 586 61 61 ARG CB C 27.731 0.400 1 587 61 61 ARG HB3 H 1.841 0.020 2 588 61 61 ARG CG C 25.073 0.400 1 589 61 61 ARG HG3 H 1.721 0.020 2 590 61 61 ARG CD C 40.837 0.400 1 591 61 61 ARG HD3 H 3.111 0.020 2 592 61 61 ARG HB2 H 1.821 0.020 2 593 61 61 ARG HD2 H 3.077 0.020 2 594 61 61 ARG HG2 H 1.613 0.020 2 595 62 62 ALA N N 122.665 0.400 1 596 62 62 ALA H H 7.878 0.020 1 597 62 62 ALA CA C 51.848 0.400 1 598 62 62 ALA HA H 4.083 0.020 1 599 62 62 ALA HB H 1.504 0.020 1 600 62 62 ALA CB C 15.115 0.400 1 601 63 63 LEU N N 116.282 0.400 1 602 63 63 LEU H H 7.173 0.020 1 603 63 63 LEU CA C 51.918 0.400 1 604 63 63 LEU HA H 4.241 0.020 1 605 63 63 LEU CB C 40.645 0.400 1 606 63 63 LEU HB3 H 1.543 0.020 2 607 63 63 LEU CG C 23.690 0.400 1 608 63 63 LEU HG H 1.877 0.020 1 609 63 63 LEU HD1 H 0.865 0.020 2 610 63 63 LEU HD2 H 1.112 0.020 2 611 63 63 LEU CD1 C 19.816 0.400 1 612 63 63 LEU CD2 C 24.913 0.400 1 613 63 63 LEU HB2 H 1.943 0.020 2 614 64 64 GLY N N 105.006 0.400 1 615 64 64 GLY H H 7.727 0.020 1 616 64 64 GLY CA C 42.115 0.400 1 617 64 64 GLY HA3 H 3.959 0.020 2 618 64 64 GLY HA2 H 3.511 0.020 2 619 65 65 PHE N N 119.407 0.400 1 620 65 65 PHE H H 7.752 0.020 1 621 65 65 PHE CA C 54.900 0.400 1 622 65 65 PHE HA H 4.628 0.020 1 623 65 65 PHE CB C 36.848 0.400 1 624 65 65 PHE HB3 H 2.625 0.020 2 625 65 65 PHE HD1 H 7.239 0.020 1 626 65 65 PHE HE1 H 7.111 0.020 1 627 65 65 PHE HZ H 7.052 0.020 1 628 65 65 PHE HE2 H 7.111 0.020 1 629 65 65 PHE HD2 H 7.239 0.020 1 630 65 65 PHE HB2 H 2.971 0.020 2 631 66 66 LYS N N 123.705 0.400 1 632 66 66 LYS H H 8.505 0.020 1 633 66 66 LYS CA C 53.209 0.400 1 634 66 66 LYS HA H 4.231 0.020 1 635 66 66 LYS CB C 29.630 0.400 1 636 66 66 LYS HB3 H 1.660 0.020 2 637 66 66 LYS CG C 21.998 0.400 1 638 66 66 LYS HG3 H 1.328 0.020 2 639 66 66 LYS CD C 26.243 0.400 1 640 66 66 LYS HD3 H 1.604 0.020 2 641 66 66 LYS CE C 39.466 0.400 1 642 66 66 LYS HE3 H 2.915 0.020 2 643 66 66 LYS HB2 H 1.736 0.020 2 644 66 66 LYS HD2 H 1.604 0.020 2 645 66 66 LYS HE2 H 2.915 0.020 2 646 66 66 LYS HG2 H 1.328 0.020 2 647 67 67 ILE N N 127.471 0.400 1 648 67 67 ILE H H 7.540 0.020 1 649 67 67 ILE CA C 59.138 0.400 1 650 67 67 ILE HA H 4.129 0.020 1 651 67 67 ILE CB C 37.430 0.400 1 652 67 67 ILE HB H 1.789 0.020 1 653 67 67 ILE HG2 H 0.741 0.020 1 654 67 67 ILE CG2 C 15.358 0.400 1 655 67 67 ILE CG1 C 24.796 0.400 1 656 67 67 ILE HG13 H 1.339 0.020 2 657 67 67 ILE HD1 H 0.791 0.020 1 658 67 67 ILE CD1 C 11.900 0.400 1 659 67 67 ILE HG12 H 1.072 0.020 2 stop_ save_