data_16408 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Cu(I)-bound CopK ; _BMRB_accession_number 16408 _BMRB_flat_file_name bmr16408.str _Entry_type new _Submission_date 2009-07-15 _Accession_date 2009-07-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'CopK protein bound to a single Cu(I)' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bersch Beate . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 426 "13C chemical shifts" 278 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-20 update BMRB 'complete entry citation' 2010-03-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'CopK from Cupriavidus metallidurans CH34 binds Cu(I) in a tetrathioether site: characterization by X-ray absorption and NMR spectroscopy.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20192263 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sarret Geraldine . . 2 Favier Adrien . . 3 Coves Jacques . . 4 Hazemann Jean-Louis . . 5 Mergeay Max . . 6 Bersch Beate . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 132 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3770 _Page_last 3777 _Year 2010 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_2 _Saveframe_category citation _Citation_full . _Citation_title 'Molecular structure and metal-binding properties of the periplasmic CopK protein expressed in Cupriavidus metallidurans CH34 during copper challenge' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bersch Beate . . 2 Favier Adrien . . 3 Schanda Paul . . 4 'van Aelst' Sebastien . . 5 Vallaeys Tatiana . . 6 Coves Jacques . . 7 Mergeay Max . . 8 Wattiez Ruddy . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full . _Journal_volume 380 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 386 _Page_last 403 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'periplasmic CopK protein complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 CU1 $CU1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'periplasmic CopK protein' _Molecular_mass 8294.617 _Mol_thiol_state 'not present' loop_ _Biological_function 'copper-binding protein' 'copper resistance' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; VDMSNVVKTYDLQDGSKVHV FKDGKMGMENKFGKSMNMPE GKVMETRDGTKIIMKGNEIF RLDEALRKGHSEGG ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 ASP 3 MET 4 SER 5 ASN 6 VAL 7 VAL 8 LYS 9 THR 10 TYR 11 ASP 12 LEU 13 GLN 14 ASP 15 GLY 16 SER 17 LYS 18 VAL 19 HIS 20 VAL 21 PHE 22 LYS 23 ASP 24 GLY 25 LYS 26 MET 27 GLY 28 MET 29 GLU 30 ASN 31 LYS 32 PHE 33 GLY 34 LYS 35 SER 36 MET 37 ASN 38 MET 39 PRO 40 GLU 41 GLY 42 LYS 43 VAL 44 MET 45 GLU 46 THR 47 ARG 48 ASP 49 GLY 50 THR 51 LYS 52 ILE 53 ILE 54 MET 55 LYS 56 GLY 57 ASN 58 GLU 59 ILE 60 PHE 61 ARG 62 LEU 63 ASP 64 GLU 65 ALA 66 LEU 67 ARG 68 LYS 69 GLY 70 HIS 71 SER 72 GLU 73 GLY 74 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 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 15655 CopK 100.00 74 100.00 100.00 2.94e-44 BMRB 17716 Cu(I)Cu(II)-CopK 100.00 74 100.00 100.00 2.94e-44 PDB 2K0Q "Solution Structure Of Copk, A Periplasmic Protein Involved In Copper Resistance In Cupriavidus Metallidurans Ch34" 100.00 74 100.00 100.00 2.94e-44 PDB 2KM0 "Cu(I)-Bound Copk" 100.00 74 100.00 100.00 2.94e-44 PDB 2LEL "Structure Of Cu(I)cu(Ii)-Copk From Cupriavidus Metallidurans Ch34" 100.00 74 100.00 100.00 2.94e-44 PDB 3DSO "Crystal Structure Of Cu(I) Bound Copper Resistance Protein Copk" 100.00 74 100.00 100.00 2.94e-44 PDB 3DSP "Crystal Structure Of Apo Copper Resistance Protein Copk" 100.00 74 100.00 100.00 2.94e-44 PDB 3N7D "Crystal Structure Of Copk Bound To Cu(I) And Cu(Ii)" 100.00 74 100.00 100.00 2.94e-44 PDB 3N7E "Crystal Structure Of Copk Bound To Cu(Ii)" 100.00 74 100.00 100.00 2.94e-44 EMBL CAI11334 "hypothetical protein [Cupriavidus metallidurans CH34]" 100.00 94 100.00 100.00 4.60e-45 GB ABF12967 "CopK Cu(I) binding protein [Cupriavidus metallidurans CH34]" 100.00 94 100.00 100.00 4.60e-45 GB EKZ95342 "hypothetical protein D769_30839 [Cupriavidus sp. HMR-1]" 100.00 94 100.00 100.00 4.60e-45 REF WP_008652571 "MULTISPECIES: copper resistance protein K [Cupriavidus]" 100.00 94 100.00 100.00 4.60e-45 REF YP_145685 "hypothetical protein pMOL30_153 [Cupriavidus metallidurans CH34]" 100.00 94 100.00 100.00 4.60e-45 SP Q58AD3 "RecName: Full=Copper resistance protein K; Flags: Precursor" 100.00 94 100.00 100.00 4.60e-45 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 no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 13:36:26 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CU CU CU . 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 _Strain $entity_1 . . . . Cupriavidus metallidurans CH34 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 $entity_1 'recombinant technology' . . . . pET30 $CU1 'chemical synthesis' . . . . . 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 $entity_1 1 mM '[U-100% 15N]' $CU1 0.95 mM 'natural abundance' 'ammonium acetate' 50 mM 'natural abundance' 'sodium ascorbate' 10 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 $entity_1 1.6 mM '[U-100% 13C; U-100% 15N]' $CU1 1.5 mM 'natural abundance' 'ammonium acetate' 50 mM 'natural abundance' 'sodium ascorbate' 16 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.5 mM 'natural abundance' $CU1 1.4 mM 'natural abundance' 'ammonium acetate' 50 mM 'natural abundance' 'sodium ascorbate' 14 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_AtnosCandid _Saveframe_category software _Name AtnosCandid _Version . loop_ _Vendor _Address _Electronic_address 'Torsten Herrmann' . . stop_ loop_ _Task 'peak picking' 'structure solution' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model DirectDrive _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model DirectDrive _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HN(COCA)CB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_2 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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 temperature 298 . K pH 6.8 . pH pressure 1.0 . atm 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 water H 1 protons ppm 4.77 internal direct . . . 1 TMS C 13 'methyl carbon' ppm 0 na indirect . . . 0.25144953 'ammonium chloride' N 15 nitrogen ppm 0 na direct . . . 1.0 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 $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HCCH-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 entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 VAL HA H 3.73 0.02 1 2 1 1 VAL HB H 2.04 0.02 1 3 1 1 VAL HG1 H 0.81 0.02 2 4 1 1 VAL HG2 H 0.81 0.02 2 5 1 1 VAL C C 177.46 0.15 1 6 1 1 VAL CA C 60.98 0.15 1 7 1 1 VAL CB C 32.66 0.15 1 8 1 1 VAL CG1 C 20.04 0.15 1 9 1 1 VAL CG2 C 20.48 0.15 1 10 2 2 ASP HA H 4.65 0.02 1 11 2 2 ASP HB2 H 2.61 0.02 2 12 2 2 ASP HB3 H 2.84 0.02 2 13 2 2 ASP C C 176.40 0.15 1 14 2 2 ASP CA C 53.83 0.15 1 15 2 2 ASP CB C 40.90 0.15 1 16 3 3 MET H H 8.66 0.02 1 17 3 3 MET HA H 4.48 0.02 1 18 3 3 MET HB2 H 1.91 0.02 2 19 3 3 MET HB3 H 2.12 0.02 2 20 3 3 MET HE H 1.80 0.02 1 21 3 3 MET HG2 H 2.42 0.02 2 22 3 3 MET HG3 H 2.62 0.02 2 23 3 3 MET C C 178.16 0.15 1 24 3 3 MET CA C 55.00 0.15 1 25 3 3 MET CB C 31.11 0.15 1 26 3 3 MET CE C 16.37 0.15 1 27 3 3 MET CG C 32.04 0.15 1 28 3 3 MET N N 123.73 0.15 1 29 4 4 SER H H 8.55 0.02 1 30 4 4 SER HA H 4.21 0.02 1 31 4 4 SER HB2 H 3.89 0.02 2 32 4 4 SER HB3 H 3.89 0.02 2 33 4 4 SER C C 174.98 0.15 1 34 4 4 SER CA C 61.22 0.15 1 35 4 4 SER CB C 63.13 0.15 1 36 4 4 SER N N 117.33 0.15 1 37 5 5 ASN H H 8.37 0.02 1 38 5 5 ASN HA H 4.89 0.02 1 39 5 5 ASN HB2 H 2.85 0.02 2 40 5 5 ASN HB3 H 3.17 0.02 2 41 5 5 ASN HD21 H 7.54 0.02 2 42 5 5 ASN HD22 H 6.92 0.02 2 43 5 5 ASN C C 174.13 0.15 1 44 5 5 ASN CA C 53.13 0.15 1 45 5 5 ASN CB C 39.54 0.15 1 46 5 5 ASN N N 118.09 0.15 1 47 5 5 ASN ND2 N 113.06 0.15 1 48 6 6 VAL H H 7.57 0.02 1 49 6 6 VAL HA H 3.72 0.02 1 50 6 6 VAL HB H 1.89 0.02 1 51 6 6 VAL HG1 H 0.43 0.02 2 52 6 6 VAL HG2 H 0.71 0.02 2 53 6 6 VAL C C 176.33 0.15 1 54 6 6 VAL CA C 63.45 0.15 1 55 6 6 VAL CB C 32.76 0.15 1 56 6 6 VAL CG1 C 22.85 0.15 1 57 6 6 VAL CG2 C 22.09 0.15 1 58 6 6 VAL N N 121.34 0.15 1 59 7 7 VAL H H 9.08 0.02 1 60 7 7 VAL HA H 4.24 0.02 1 61 7 7 VAL HB H 2.00 0.02 1 62 7 7 VAL HG1 H 0.79 0.02 2 63 7 7 VAL HG2 H 0.85 0.02 2 64 7 7 VAL C C 175.72 0.15 1 65 7 7 VAL CA C 62.35 0.15 1 66 7 7 VAL CB C 32.81 0.15 1 67 7 7 VAL CG1 C 20.08 0.15 2 68 7 7 VAL CG2 C 21.56 0.15 2 69 7 7 VAL N N 123.95 0.15 1 70 8 8 LYS H H 7.49 0.02 1 71 8 8 LYS HA H 4.36 0.02 1 72 8 8 LYS HB2 H 1.45 0.02 2 73 8 8 LYS HB3 H 1.65 0.02 2 74 8 8 LYS HD2 H 1.52 0.02 2 75 8 8 LYS HD3 H 1.52 0.02 2 76 8 8 LYS HE2 H 2.59 0.02 2 77 8 8 LYS HE3 H 2.70 0.02 2 78 8 8 LYS HG2 H 0.93 0.02 2 79 8 8 LYS HG3 H 0.99 0.02 2 80 8 8 LYS C C 172.82 0.15 1 81 8 8 LYS CA C 55.51 0.15 1 82 8 8 LYS CB C 36.19 0.15 1 83 8 8 LYS CD C 28.81 0.15 1 84 8 8 LYS CE C 42.11 0.15 1 85 8 8 LYS CG C 24.69 0.15 1 86 8 8 LYS N N 121.14 0.15 1 87 9 9 THR H H 8.10 0.02 1 88 9 9 THR HA H 5.11 0.02 1 89 9 9 THR HB H 3.52 0.02 1 90 9 9 THR HG2 H 0.92 0.02 1 91 9 9 THR C C 173.75 0.15 1 92 9 9 THR CA C 62.10 0.15 1 93 9 9 THR CB C 71.60 0.15 1 94 9 9 THR CG2 C 22.21 0.15 1 95 9 9 THR N N 121.14 0.15 1 96 10 10 TYR H H 9.10 0.02 1 97 10 10 TYR HA H 4.77 0.02 1 98 10 10 TYR HB2 H 2.59 0.02 2 99 10 10 TYR HB3 H 2.63 0.02 2 100 10 10 TYR HD1 H 6.97 0.02 3 101 10 10 TYR HD2 H 6.97 0.02 3 102 10 10 TYR HE1 H 6.68 0.02 3 103 10 10 TYR HE2 H 6.68 0.02 3 104 10 10 TYR C C 174.55 0.15 1 105 10 10 TYR CA C 56.54 0.15 1 106 10 10 TYR CB C 40.43 0.15 1 107 10 10 TYR N N 123.83 0.15 1 108 11 11 ASP H H 8.79 0.02 1 109 11 11 ASP HA H 4.79 0.02 1 110 11 11 ASP HB2 H 2.50 0.02 2 111 11 11 ASP HB3 H 2.67 0.02 2 112 11 11 ASP C C 176.07 0.15 1 113 11 11 ASP CA C 54.46 0.15 1 114 11 11 ASP CB C 41.95 0.15 1 115 11 11 ASP N N 123.14 0.15 1 116 12 12 LEU H H 8.61 0.02 1 117 12 12 LEU HA H 4.75 0.02 1 118 12 12 LEU HB2 H 1.54 0.02 2 119 12 12 LEU HB3 H 1.89 0.02 2 120 12 12 LEU HD1 H 0.51 0.02 2 121 12 12 LEU HD2 H 0.79 0.02 2 122 12 12 LEU HG H 1.57 0.02 1 123 12 12 LEU C C 179.14 0.15 1 124 12 12 LEU CA C 53.87 0.15 1 125 12 12 LEU CB C 41.03 0.15 1 126 12 12 LEU CD1 C 23.11 0.15 2 127 12 12 LEU CD2 C 26.32 0.15 2 128 12 12 LEU CG C 27.72 0.15 1 129 12 12 LEU N N 121.89 0.15 1 130 13 13 GLN H H 8.38 0.02 1 131 13 13 GLN HA H 3.97 0.02 1 132 13 13 GLN HB2 H 1.94 0.02 2 133 13 13 GLN HB3 H 2.00 0.02 2 134 13 13 GLN HE21 H 7.30 0.02 2 135 13 13 GLN HE22 H 6.70 0.02 2 136 13 13 GLN HG2 H 2.29 0.02 2 137 13 13 GLN HG3 H 2.35 0.02 2 138 13 13 GLN C C 175.89 0.15 1 139 13 13 GLN CA C 58.80 0.15 1 140 13 13 GLN CB C 28.47 0.15 1 141 13 13 GLN CG C 33.17 0.15 1 142 13 13 GLN N N 119.77 0.15 1 143 13 13 GLN NE2 N 110.75 0.15 1 144 14 14 ASP H H 7.89 0.02 1 145 14 14 ASP HA H 4.50 0.02 1 146 14 14 ASP HB2 H 2.59 0.02 2 147 14 14 ASP HB3 H 3.04 0.02 2 148 14 14 ASP C C 177.11 0.15 1 149 14 14 ASP CA C 53.47 0.15 1 150 14 14 ASP CB C 40.04 0.15 1 151 14 14 ASP N N 115.48 0.15 1 152 15 15 GLY H H 7.86 0.02 1 153 15 15 GLY HA2 H 3.74 0.02 2 154 15 15 GLY HA3 H 4.29 0.02 2 155 15 15 GLY C C 174.35 0.15 1 156 15 15 GLY CA C 45.25 0.15 1 157 15 15 GLY N N 108.07 0.15 1 158 16 16 SER H H 7.90 0.02 1 159 16 16 SER HA H 4.38 0.02 1 160 16 16 SER HB2 H 3.89 0.02 2 161 16 16 SER HB3 H 4.12 0.02 2 162 16 16 SER C C 171.99 0.15 1 163 16 16 SER CA C 58.74 0.15 1 164 16 16 SER CB C 64.53 0.15 1 165 16 16 SER N N 115.86 0.15 1 166 17 17 LYS H H 8.97 0.02 1 167 17 17 LYS HA H 5.21 0.02 1 168 17 17 LYS HB2 H 1.23 0.02 2 169 17 17 LYS HB3 H 1.23 0.02 2 170 17 17 LYS HD2 H 1.43 0.02 2 171 17 17 LYS HD3 H 1.46 0.02 2 172 17 17 LYS HE2 H 2.90 0.02 2 173 17 17 LYS HE3 H 2.90 0.02 2 174 17 17 LYS HG2 H 1.23 0.02 2 175 17 17 LYS HG3 H 1.37 0.02 2 176 17 17 LYS C C 175.58 0.15 1 177 17 17 LYS CA C 55.11 0.15 1 178 17 17 LYS CB C 37.82 0.15 1 179 17 17 LYS CD C 29.84 0.15 1 180 17 17 LYS CE C 42.23 0.15 1 181 17 17 LYS CG C 25.16 0.15 1 182 17 17 LYS N N 117.35 0.15 1 183 18 18 VAL H H 8.53 0.02 1 184 18 18 VAL HA H 4.93 0.02 1 185 18 18 VAL HB H 1.88 0.02 1 186 18 18 VAL HG1 H 1.01 0.02 2 187 18 18 VAL HG2 H 0.93 0.02 2 188 18 18 VAL C C 171.58 0.15 1 189 18 18 VAL CA C 58.64 0.15 1 190 18 18 VAL CB C 35.10 0.15 1 191 18 18 VAL CG1 C 20.56 0.15 2 192 18 18 VAL CG2 C 23.51 0.15 1 193 18 18 VAL N N 116.99 0.15 1 194 19 19 HIS H H 8.95 0.02 1 195 19 19 HIS HA H 5.13 0.02 1 196 19 19 HIS HB2 H 2.45 0.02 2 197 19 19 HIS HB3 H 2.61 0.02 2 198 19 19 HIS HD2 H 6.77 0.02 3 199 19 19 HIS HE1 H 7.81 0.02 3 200 19 19 HIS C C 174.37 0.15 1 201 19 19 HIS CA C 54.36 0.15 1 202 19 19 HIS CB C 32.97 0.15 1 203 19 19 HIS N N 127.84 0.15 1 204 20 20 VAL H H 9.29 0.02 1 205 20 20 VAL HA H 4.46 0.02 1 206 20 20 VAL HB H 2.08 0.02 1 207 20 20 VAL HG1 H 1.07 0.02 2 208 20 20 VAL HG2 H 1.06 0.02 2 209 20 20 VAL C C 175.81 0.15 1 210 20 20 VAL CA C 61.99 0.15 1 211 20 20 VAL CB C 32.73 0.15 1 212 20 20 VAL CG1 C 21.05 0.15 1 213 20 20 VAL CG2 C 20.91 0.15 1 214 20 20 VAL N N 123.22 0.15 1 215 21 21 PHE H H 9.07 0.02 1 216 21 21 PHE HA H 5.22 0.02 1 217 21 21 PHE HB2 H 3.11 0.02 2 218 21 21 PHE HB3 H 3.37 0.02 2 219 21 21 PHE HD1 H 7.15 0.02 3 220 21 21 PHE HD2 H 7.15 0.02 3 221 21 21 PHE HE1 H 7.12 0.02 3 222 21 21 PHE HE2 H 7.12 0.02 3 223 21 21 PHE HZ H 7.04 0.02 1 224 21 21 PHE C C 178.59 0.15 1 225 21 21 PHE CA C 58.08 0.15 1 226 21 21 PHE CB C 40.81 0.15 1 227 21 21 PHE N N 125.78 0.15 1 228 22 22 LYS H H 8.71 0.02 1 229 22 22 LYS HA H 3.96 0.02 1 230 22 22 LYS HB2 H 1.93 0.02 2 231 22 22 LYS HB3 H 1.93 0.02 2 232 22 22 LYS HD2 H 1.73 0.02 2 233 22 22 LYS HD3 H 1.73 0.02 2 234 22 22 LYS HE2 H 2.98 0.02 2 235 22 22 LYS HE3 H 2.98 0.02 2 236 22 22 LYS HG2 H 1.46 0.02 2 237 22 22 LYS HG3 H 1.51 0.02 2 238 22 22 LYS C C 176.47 0.15 1 239 22 22 LYS CA C 59.93 0.15 1 240 22 22 LYS CB C 32.90 0.15 1 241 22 22 LYS CD C 29.65 0.15 1 242 22 22 LYS CE C 42.18 0.15 1 243 22 22 LYS CG C 25.76 0.15 1 244 22 22 LYS N N 121.89 0.15 1 245 23 23 ASP H H 8.13 0.02 1 246 23 23 ASP HA H 4.54 0.02 1 247 23 23 ASP HB2 H 2.67 0.02 2 248 23 23 ASP HB3 H 3.10 0.02 2 249 23 23 ASP C C 176.94 0.15 1 250 23 23 ASP CA C 53.34 0.15 1 251 23 23 ASP CB C 39.67 0.15 1 252 23 23 ASP N N 115.40 0.15 1 253 24 24 GLY H H 8.29 0.02 1 254 24 24 GLY HA2 H 3.62 0.02 2 255 24 24 GLY HA3 H 4.30 0.02 2 256 24 24 GLY C C 174.17 0.15 1 257 24 24 GLY CA C 45.28 0.15 1 258 24 24 GLY N N 108.91 0.15 1 259 25 25 LYS H H 7.59 0.02 1 260 25 25 LYS HA H 4.39 0.02 1 261 25 25 LYS HB2 H 1.85 0.02 2 262 25 25 LYS HB3 H 2.03 0.02 2 263 25 25 LYS HD2 H 1.57 0.02 2 264 25 25 LYS HD3 H 1.57 0.02 2 265 25 25 LYS HE2 H 2.90 0.02 2 266 25 25 LYS HE3 H 2.90 0.02 2 267 25 25 LYS HG2 H 1.17 0.02 2 268 25 25 LYS HG3 H 1.36 0.02 2 269 25 25 LYS C C 175.18 0.15 1 270 25 25 LYS CA C 56.44 0.15 1 271 25 25 LYS CB C 33.05 0.15 1 272 25 25 LYS CD C 29.10 0.15 1 273 25 25 LYS CE C 42.38 0.15 1 274 25 25 LYS CG C 26.67 0.15 1 275 25 25 LYS N N 118.14 0.15 1 276 26 26 MET H H 8.48 0.02 1 277 26 26 MET HA H 5.95 0.02 1 278 26 26 MET HB2 H 1.82 0.02 2 279 26 26 MET HB3 H 1.82 0.02 2 280 26 26 MET HE H 2.14 0.02 1 281 26 26 MET HG2 H 2.72 0.02 2 282 26 26 MET HG3 H 2.79 0.02 2 283 26 26 MET C C 175.74 0.15 1 284 26 26 MET CA C 55.16 0.15 1 285 26 26 MET CB C 37.57 0.15 1 286 26 26 MET CE C 18.57 0.15 1 287 26 26 MET CG C 34.58 0.15 1 288 26 26 MET N N 115.87 0.15 1 289 27 27 GLY H H 9.05 0.02 1 290 27 27 GLY HA2 H 3.81 0.02 2 291 27 27 GLY HA3 H 4.93 0.02 2 292 27 27 GLY C C 172.24 0.15 1 293 27 27 GLY CA C 44.71 0.15 1 294 27 27 GLY N N 106.72 0.15 1 295 28 28 MET H H 8.95 0.02 1 296 28 28 MET HA H 5.43 0.02 1 297 28 28 MET HB2 H 2.10 0.02 2 298 28 28 MET HB3 H 2.53 0.02 2 299 28 28 MET HE H 2.17 0.02 1 300 28 28 MET HG2 H 2.73 0.02 2 301 28 28 MET HG3 H 2.83 0.02 2 302 28 28 MET C C 175.09 0.15 1 303 28 28 MET CA C 53.59 0.15 1 304 28 28 MET CB C 34.04 0.15 1 305 28 28 MET CE C 20.22 0.15 1 306 28 28 MET CG C 36.12 0.15 1 307 28 28 MET N N 119.55 0.15 1 308 29 29 GLU H H 8.66 0.02 1 309 29 29 GLU HA H 5.04 0.02 1 310 29 29 GLU HB2 H 1.80 0.02 2 311 29 29 GLU HB3 H 1.88 0.02 2 312 29 29 GLU HG2 H 2.04 0.02 2 313 29 29 GLU HG3 H 2.35 0.02 2 314 29 29 GLU C C 175.05 0.15 1 315 29 29 GLU CA C 54.25 0.15 1 316 29 29 GLU CB C 34.62 0.15 1 317 29 29 GLU CG C 36.34 0.15 1 318 29 29 GLU N N 120.93 0.15 1 319 30 30 ASN H H 9.16 0.02 1 320 30 30 ASN HA H 4.71 0.02 1 321 30 30 ASN HB2 H 3.14 0.02 2 322 30 30 ASN HB3 H 3.58 0.02 2 323 30 30 ASN HD21 H 7.86 0.02 2 324 30 30 ASN HD22 H 7.30 0.02 2 325 30 30 ASN C C 177.07 0.15 1 326 30 30 ASN CA C 51.39 0.15 1 327 30 30 ASN CB C 39.14 0.15 1 328 30 30 ASN N N 121.25 0.15 1 329 30 30 ASN ND2 N 112.44 0.15 1 330 31 31 LYS H H 8.53 0.02 1 331 31 31 LYS HA H 3.97 0.02 1 332 31 31 LYS HB2 H 1.27 0.02 2 333 31 31 LYS HB3 H 1.61 0.02 2 334 31 31 LYS HD2 H 1.42 0.02 2 335 31 31 LYS HD3 H 1.42 0.02 2 336 31 31 LYS HE2 H 2.73 0.02 2 337 31 31 LYS HE3 H 2.73 0.02 2 338 31 31 LYS HG2 H 0.20 0.02 2 339 31 31 LYS HG3 H 0.83 0.02 2 340 31 31 LYS C C 175.74 0.15 1 341 31 31 LYS CA C 58.33 0.15 1 342 31 31 LYS CB C 31.67 0.15 1 343 31 31 LYS CD C 29.40 0.15 1 344 31 31 LYS CE C 41.91 0.15 1 345 31 31 LYS CG C 22.96 0.15 1 346 31 31 LYS N N 116.99 0.15 1 347 32 32 PHE H H 7.47 0.02 1 348 32 32 PHE HA H 4.77 0.02 1 349 32 32 PHE HB2 H 2.83 0.02 2 350 32 32 PHE HB3 H 3.56 0.02 2 351 32 32 PHE HD1 H 7.21 0.02 3 352 32 32 PHE HD2 H 7.21 0.02 3 353 32 32 PHE HE1 H 7.36 0.02 3 354 32 32 PHE HE2 H 7.36 0.02 3 355 32 32 PHE HZ H 7.30 0.02 1 356 32 32 PHE C C 176.09 0.15 1 357 32 32 PHE CA C 56.68 0.15 1 358 32 32 PHE CB C 39.12 0.15 1 359 32 32 PHE N N 117.78 0.15 1 360 33 33 GLY H H 8.16 0.02 1 361 33 33 GLY HA2 H 4.20 0.02 2 362 33 33 GLY HA3 H 4.20 0.02 2 363 33 33 GLY C C 174.09 0.15 1 364 33 33 GLY CA C 45.68 0.15 1 365 33 33 GLY N N 108.13 0.15 1 366 34 34 LYS H H 7.69 0.02 1 367 34 34 LYS HA H 4.65 0.02 1 368 34 34 LYS HB2 H 1.76 0.02 2 369 34 34 LYS HB3 H 1.95 0.02 2 370 34 34 LYS HD2 H 1.66 0.02 2 371 34 34 LYS HD3 H 1.66 0.02 2 372 34 34 LYS HE2 H 2.99 0.02 2 373 34 34 LYS HE3 H 2.99 0.02 2 374 34 34 LYS HG2 H 1.41 0.02 2 375 34 34 LYS HG3 H 1.52 0.02 2 376 34 34 LYS C C 176.10 0.15 1 377 34 34 LYS CA C 53.63 0.15 1 378 34 34 LYS CB C 33.57 0.15 1 379 34 34 LYS CD C 28.48 0.15 1 380 34 34 LYS CE C 42.39 0.15 1 381 34 34 LYS CG C 24.80 0.15 1 382 34 34 LYS N N 119.15 0.15 1 383 35 35 SER H H 8.67 0.02 1 384 35 35 SER HA H 4.78 0.02 1 385 35 35 SER HB2 H 3.84 0.02 2 386 35 35 SER HB3 H 3.84 0.02 2 387 35 35 SER C C 173.71 0.15 1 388 35 35 SER CA C 59.35 0.15 1 389 35 35 SER CB C 63.93 0.15 1 390 35 35 SER N N 117.86 0.15 1 391 36 36 MET H H 7.70 0.02 1 392 36 36 MET HA H 4.76 0.02 1 393 36 36 MET HB2 H 1.94 0.02 2 394 36 36 MET HB3 H 1.94 0.02 2 395 36 36 MET HE H 2.09 0.02 1 396 36 36 MET HG2 H 2.32 0.02 2 397 36 36 MET HG3 H 2.41 0.02 2 398 36 36 MET C C 173.58 0.15 1 399 36 36 MET CA C 54.15 0.15 1 400 36 36 MET CB C 36.43 0.15 1 401 36 36 MET CE C 17.52 0.15 1 402 36 36 MET CG C 31.64 0.15 1 403 36 36 MET N N 119.39 0.15 1 404 37 37 ASN H H 8.81 0.02 1 405 37 37 ASN HA H 4.85 0.02 1 406 37 37 ASN HB2 H 2.64 0.02 2 407 37 37 ASN HB3 H 2.65 0.02 2 408 37 37 ASN HD21 H 7.61 0.02 2 409 37 37 ASN HD22 H 6.94 0.02 2 410 37 37 ASN C C 174.82 0.15 1 411 37 37 ASN CA C 53.04 0.15 1 412 37 37 ASN CB C 40.89 0.15 1 413 37 37 ASN N N 121.86 0.15 1 414 37 37 ASN ND2 N 113.41 0.15 1 415 38 38 MET H H 8.43 0.02 1 416 38 38 MET HA H 4.77 0.02 1 417 38 38 MET HB2 H 1.72 0.02 2 418 38 38 MET HB3 H 2.49 0.02 2 419 38 38 MET HE H 2.31 0.02 1 420 38 38 MET HG2 H 2.74 0.02 2 421 38 38 MET HG3 H 2.79 0.02 2 422 38 38 MET CA C 53.15 0.15 1 423 38 38 MET CB C 38.98 0.15 1 424 38 38 MET CE C 21.76 0.15 1 425 38 38 MET CG C 32.67 0.15 1 426 38 38 MET N N 122.70 0.15 1 427 39 39 PRO HA H 4.35 0.02 1 428 39 39 PRO HB2 H 1.80 0.02 2 429 39 39 PRO HB3 H 2.35 0.02 2 430 39 39 PRO HD2 H 3.53 0.02 2 431 39 39 PRO HD3 H 3.77 0.02 2 432 39 39 PRO HG2 H 1.98 0.02 2 433 39 39 PRO HG3 H 1.98 0.02 2 434 39 39 PRO C C 175.59 0.15 1 435 39 39 PRO CA C 62.98 0.15 1 436 39 39 PRO CB C 32.70 0.15 1 437 39 39 PRO CD C 51.66 0.15 1 438 39 39 PRO CG C 27.52 0.15 1 439 40 40 GLU H H 8.37 0.02 1 440 40 40 GLU HA H 3.65 0.02 1 441 40 40 GLU HB2 H 1.93 0.02 2 442 40 40 GLU HB3 H 1.98 0.02 2 443 40 40 GLU HG2 H 2.20 0.02 2 444 40 40 GLU HG3 H 2.39 0.02 2 445 40 40 GLU C C 177.79 0.15 1 446 40 40 GLU CA C 57.65 0.15 1 447 40 40 GLU CB C 30.05 0.15 1 448 40 40 GLU CG C 36.59 0.15 1 449 40 40 GLU N N 121.01 0.15 1 450 41 41 GLY H H 9.13 0.02 1 451 41 41 GLY HA2 H 3.46 0.02 2 452 41 41 GLY HA3 H 4.42 0.02 2 453 41 41 GLY C C 173.90 0.15 1 454 41 41 GLY CA C 45.00 0.15 1 455 41 41 GLY N N 112.17 0.15 1 456 42 42 LYS H H 6.95 0.02 1 457 42 42 LYS HA H 4.25 0.02 1 458 42 42 LYS HB2 H 1.77 0.02 2 459 42 42 LYS HB3 H 1.83 0.02 2 460 42 42 LYS HD2 H 1.66 0.02 2 461 42 42 LYS HD3 H 1.66 0.02 2 462 42 42 LYS HE2 H 2.98 0.02 2 463 42 42 LYS HE3 H 2.98 0.02 2 464 42 42 LYS HG2 H 1.45 0.02 2 465 42 42 LYS HG3 H 1.45 0.02 2 466 42 42 LYS C C 175.68 0.15 1 467 42 42 LYS CA C 55.58 0.15 1 468 42 42 LYS CB C 33.02 0.15 1 469 42 42 LYS CD C 28.48 0.15 1 470 42 42 LYS CE C 42.22 0.15 1 471 42 42 LYS CG C 25.17 0.15 1 472 42 42 LYS N N 120.15 0.15 1 473 43 43 VAL H H 8.55 0.02 1 474 43 43 VAL HA H 3.97 0.02 1 475 43 43 VAL HB H 1.94 0.02 1 476 43 43 VAL HG1 H 0.77 0.02 2 477 43 43 VAL HG2 H 0.95 0.02 2 478 43 43 VAL C C 175.82 0.15 1 479 43 43 VAL CA C 63.87 0.15 1 480 43 43 VAL CB C 32.28 0.15 1 481 43 43 VAL CG1 C 21.95 0.15 1 482 43 43 VAL CG2 C 22.12 0.15 1 483 43 43 VAL N N 124.68 0.15 1 484 44 44 MET H H 8.95 0.02 1 485 44 44 MET HA H 4.55 0.02 1 486 44 44 MET HB2 H 1.92 0.02 2 487 44 44 MET HB3 H 2.05 0.02 2 488 44 44 MET HE H 2.11 0.02 1 489 44 44 MET HG2 H 2.54 0.02 2 490 44 44 MET HG3 H 2.54 0.02 2 491 44 44 MET C C 173.45 0.15 1 492 44 44 MET CA C 53.63 0.15 1 493 44 44 MET CB C 34.07 0.15 1 494 44 44 MET CE C 20.55 0.15 1 495 44 44 MET CG C 34.77 0.15 1 496 44 44 MET N N 127.22 0.15 1 497 45 45 GLU H H 8.69 0.02 1 498 45 45 GLU HA H 5.12 0.02 1 499 45 45 GLU HB2 H 1.75 0.02 2 500 45 45 GLU HB3 H 1.88 0.02 2 501 45 45 GLU HG2 H 1.94 0.02 2 502 45 45 GLU HG3 H 2.27 0.02 2 503 45 45 GLU C C 176.29 0.15 1 504 45 45 GLU CA C 54.87 0.15 1 505 45 45 GLU CB C 32.15 0.15 1 506 45 45 GLU CG C 36.69 0.15 1 507 45 45 GLU N N 122.60 0.15 1 508 46 46 THR H H 9.06 0.02 1 509 46 46 THR HA H 4.77 0.02 1 510 46 46 THR HB H 4.86 0.02 1 511 46 46 THR HG2 H 1.00 0.02 1 512 46 46 THR C C 176.66 0.15 1 513 46 46 THR CA C 61.26 0.15 1 514 46 46 THR CB C 70.40 0.15 1 515 46 46 THR CG2 C 21.70 0.15 1 516 46 46 THR N N 116.56 0.15 1 517 47 47 ARG H H 8.61 0.02 1 518 47 47 ARG HA H 4.02 0.02 1 519 47 47 ARG HB2 H 1.80 0.02 2 520 47 47 ARG HB3 H 1.87 0.02 2 521 47 47 ARG HD2 H 3.20 0.02 2 522 47 47 ARG HD3 H 3.20 0.02 2 523 47 47 ARG HG2 H 1.52 0.02 2 524 47 47 ARG HG3 H 1.57 0.02 2 525 47 47 ARG C C 176.48 0.15 1 526 47 47 ARG CA C 59.33 0.15 1 527 47 47 ARG CB C 29.90 0.15 1 528 47 47 ARG CD C 43.34 0.15 1 529 47 47 ARG CG C 27.73 0.15 1 530 47 47 ARG N N 119.63 0.15 1 531 48 48 ASP H H 7.88 0.02 1 532 48 48 ASP HA H 4.72 0.02 1 533 48 48 ASP HB2 H 2.64 0.02 2 534 48 48 ASP HB3 H 2.93 0.02 2 535 48 48 ASP C C 176.48 0.15 1 536 48 48 ASP CA C 53.38 0.15 1 537 48 48 ASP CB C 40.77 0.15 1 538 48 48 ASP N N 114.55 0.15 1 539 49 49 GLY H H 7.82 0.02 1 540 49 49 GLY HA2 H 3.76 0.02 2 541 49 49 GLY HA3 H 4.23 0.02 2 542 49 49 GLY C C 174.56 0.15 1 543 49 49 GLY CA C 45.49 0.15 1 544 49 49 GLY N N 107.97 0.15 1 545 50 50 THR H H 7.78 0.02 1 546 50 50 THR HA H 4.10 0.02 1 547 50 50 THR HB H 4.17 0.02 1 548 50 50 THR HG1 H 5.53 0.02 1 549 50 50 THR HG2 H 1.04 0.02 1 550 50 50 THR C C 173.33 0.15 1 551 50 50 THR CA C 63.51 0.15 1 552 50 50 THR CB C 68.86 0.15 1 553 50 50 THR CG2 C 21.45 0.15 1 554 50 50 THR N N 118.50 0.15 1 555 51 51 LYS H H 8.56 0.02 1 556 51 51 LYS HA H 5.02 0.02 1 557 51 51 LYS HB2 H 1.45 0.02 2 558 51 51 LYS HB3 H 1.72 0.02 2 559 51 51 LYS HD2 H 1.54 0.02 2 560 51 51 LYS HD3 H 1.54 0.02 2 561 51 51 LYS HE2 H 2.90 0.02 2 562 51 51 LYS HE3 H 2.90 0.02 2 563 51 51 LYS HG2 H 1.22 0.02 2 564 51 51 LYS HG3 H 1.46 0.02 2 565 51 51 LYS C C 176.00 0.15 1 566 51 51 LYS CA C 55.23 0.15 1 567 51 51 LYS CB C 33.57 0.15 1 568 51 51 LYS CD C 29.05 0.15 1 569 51 51 LYS CE C 42.28 0.15 1 570 51 51 LYS CG C 25.64 0.15 1 571 51 51 LYS N N 125.29 0.15 1 572 52 52 ILE H H 8.88 0.02 1 573 52 52 ILE HA H 4.19 0.02 1 574 52 52 ILE HB H 1.22 0.02 1 575 52 52 ILE HD1 H -0.07 0.02 1 576 52 52 ILE HG12 H 0.58 0.02 1 577 52 52 ILE HG13 H 0.84 0.02 1 578 52 52 ILE HG2 H 0.53 0.02 2 579 52 52 ILE C C 174.77 0.15 1 580 52 52 ILE CA C 59.45 0.15 1 581 52 52 ILE CB C 41.77 0.15 1 582 52 52 ILE CD1 C 12.74 0.15 1 583 52 52 ILE CG1 C 26.61 0.15 2 584 52 52 ILE CG2 C 17.51 0.15 2 585 52 52 ILE N N 123.63 0.15 1 586 53 53 ILE H H 8.55 0.02 1 587 53 53 ILE HA H 4.05 0.02 1 588 53 53 ILE HB H 1.69 0.02 1 589 53 53 ILE HD1 H 0.76 0.02 1 590 53 53 ILE HG12 H 1.12 0.02 1 591 53 53 ILE HG13 H 1.48 0.02 1 592 53 53 ILE HG2 H 0.76 0.02 2 593 53 53 ILE C C 176.36 0.15 1 594 53 53 ILE CA C 60.63 0.15 1 595 53 53 ILE CB C 37.66 0.15 1 596 53 53 ILE CD1 C 12.43 0.15 1 597 53 53 ILE CG1 C 28.36 0.15 2 598 53 53 ILE CG2 C 17.84 0.15 2 599 53 53 ILE N N 128.18 0.15 1 600 54 54 MET H H 8.88 0.02 1 601 54 54 MET HA H 4.25 0.02 1 602 54 54 MET HB2 H 1.82 0.02 2 603 54 54 MET HB3 H 2.60 0.02 2 604 54 54 MET HE H 2.38 0.02 1 605 54 54 MET HG2 H 2.68 0.02 2 606 54 54 MET HG3 H 3.08 0.02 2 607 54 54 MET CA C 56.42 0.15 1 608 54 54 MET CB C 31.64 0.15 1 609 54 54 MET CE C 22.09 0.15 1 610 54 54 MET CG C 35.47 0.15 1 611 54 54 MET N N 126.15 0.15 1 612 57 57 ASN H H 8.75 0.02 1 613 57 57 ASN HA H 4.95 0.02 1 614 57 57 ASN HB2 H 2.65 0.02 2 615 57 57 ASN HB3 H 3.03 0.02 2 616 57 57 ASN HD21 H 7.47 0.02 2 617 57 57 ASN HD22 H 7.18 0.02 2 618 57 57 ASN CA C 53.58 0.15 1 619 57 57 ASN CB C 39.34 0.15 1 620 57 57 ASN N N 123.47 0.15 1 621 57 57 ASN ND2 N 112.18 0.15 1 622 58 58 GLU H H 8.57 0.02 1 623 58 58 GLU HA H 4.74 0.02 1 624 58 58 GLU HB2 H 1.47 0.02 2 625 58 58 GLU HB3 H 1.61 0.02 2 626 58 58 GLU HG2 H 1.76 0.02 2 627 58 58 GLU HG3 H 2.10 0.02 2 628 58 58 GLU CA C 55.20 0.15 1 629 58 58 GLU CB C 24.90 0.15 1 630 58 58 GLU CG C 34.16 0.15 1 631 58 58 GLU N N 116.31 0.15 1 632 59 59 ILE H H 7.99 0.02 1 633 59 59 ILE HA H 3.97 0.02 1 634 59 59 ILE HB H 1.72 0.02 1 635 59 59 ILE HD1 H 0.76 0.02 1 636 59 59 ILE HG12 H 1.06 0.02 1 637 59 59 ILE HG13 H 1.34 0.02 1 638 59 59 ILE HG2 H 0.78 0.02 2 639 59 59 ILE CA C 62.11 0.15 1 640 59 59 ILE CB C 38.46 0.15 1 641 59 59 ILE CD1 C 12.88 0.15 1 642 59 59 ILE CG1 C 27.27 0.15 2 643 59 59 ILE CG2 C 17.55 0.15 1 644 59 59 ILE N N 122.32 0.15 1 645 60 60 PHE H H 8.21 0.02 1 646 60 60 PHE HA H 4.57 0.02 1 647 60 60 PHE HB2 H 3.00 0.02 2 648 60 60 PHE HB3 H 3.10 0.02 2 649 60 60 PHE HD1 H 7.22 0.02 3 650 60 60 PHE HD2 H 7.22 0.02 3 651 60 60 PHE HE1 H 7.26 0.02 3 652 60 60 PHE HE2 H 7.26 0.02 3 653 60 60 PHE HZ H 7.19 0.02 1 654 60 60 PHE CA C 58.40 0.15 1 655 60 60 PHE CB C 39.32 0.15 1 656 60 60 PHE N N 123.01 0.15 1 657 61 61 ARG H H 8.04 0.02 1 658 61 61 ARG HA H 4.22 0.02 1 659 61 61 ARG HB2 H 1.61 0.02 2 660 61 61 ARG HB3 H 1.66 0.02 2 661 61 61 ARG HD2 H 2.71 0.02 2 662 61 61 ARG HD3 H 2.92 0.02 2 663 61 61 ARG HG2 H 1.44 0.02 2 664 61 61 ARG HG3 H 1.52 0.02 2 665 61 61 ARG CA C 56.82 0.15 1 666 61 61 ARG CB C 31.37 0.15 1 667 61 61 ARG CD C 43.30 0.15 1 668 61 61 ARG CG C 27.02 0.15 1 669 61 61 ARG N N 121.62 0.15 1 670 62 62 LEU H H 8.16 0.02 1 671 62 62 LEU HA H 4.27 0.02 1 672 62 62 LEU HB2 H 1.62 0.02 2 673 62 62 LEU HB3 H 1.66 0.02 2 674 62 62 LEU HD1 H 0.86 0.02 2 675 62 62 LEU HD2 H 0.84 0.02 2 676 62 62 LEU HG H 1.63 0.02 1 677 62 62 LEU C C 177.13 0.15 1 678 62 62 LEU CA C 55.77 0.15 1 679 62 62 LEU CB C 42.28 0.15 1 680 62 62 LEU CD1 C 24.87 0.15 1 681 62 62 LEU CD2 C 24.49 0.15 1 682 62 62 LEU CG C 27.08 0.15 1 683 62 62 LEU N N 122.40 0.15 1 684 63 63 ASP H H 8.29 0.02 1 685 63 63 ASP HA H 4.49 0.02 1 686 63 63 ASP HB2 H 2.67 0.02 2 687 63 63 ASP HB3 H 2.68 0.02 2 688 63 63 ASP C C 177.26 0.15 1 689 63 63 ASP CA C 55.46 0.15 1 690 63 63 ASP CB C 40.96 0.15 1 691 63 63 ASP N N 120.46 0.15 1 692 64 64 GLU H H 8.14 0.02 1 693 64 64 GLU HA H 4.07 0.02 1 694 64 64 GLU HB2 H 1.97 0.02 2 695 64 64 GLU HB3 H 2.01 0.02 2 696 64 64 GLU HG2 H 2.21 0.02 2 697 64 64 GLU HG3 H 2.24 0.02 2 698 64 64 GLU C C 177.31 0.15 1 699 64 64 GLU CA C 58.08 0.15 1 700 64 64 GLU CB C 30.06 0.15 1 701 64 64 GLU CG C 36.43 0.15 1 702 64 64 GLU N N 121.00 0.15 1 703 65 65 ALA H H 8.12 0.02 1 704 65 65 ALA HA H 4.18 0.02 1 705 65 65 ALA HB H 1.42 0.02 1 706 65 65 ALA C C 178.89 0.15 1 707 65 65 ALA CA C 53.84 0.15 1 708 65 65 ALA CB C 18.75 0.15 1 709 65 65 ALA N N 122.79 0.15 1 710 66 66 LEU H H 8.05 0.02 1 711 66 66 LEU HA H 4.22 0.02 1 712 66 66 LEU HB2 H 1.56 0.02 2 713 66 66 LEU HB3 H 1.72 0.02 2 714 66 66 LEU HD1 H 0.81 0.02 2 715 66 66 LEU HD2 H 0.87 0.02 2 716 66 66 LEU HG H 1.63 0.02 1 717 66 66 LEU C C 178.01 0.15 1 718 66 66 LEU CA C 55.77 0.15 1 719 66 66 LEU CB C 42.13 0.15 1 720 66 66 LEU CD1 C 23.11 0.15 1 721 66 66 LEU CD2 C 25.19 0.15 1 722 66 66 LEU CG C 26.97 0.15 1 723 66 66 LEU N N 118.68 0.15 1 724 67 67 ARG H H 7.88 0.02 1 725 67 67 ARG HA H 4.21 0.02 1 726 67 67 ARG HB2 H 1.80 0.02 2 727 67 67 ARG HB3 H 1.85 0.02 2 728 67 67 ARG HD2 H 3.17 0.02 2 729 67 67 ARG HD3 H 3.17 0.02 2 730 67 67 ARG HG2 H 1.58 0.02 2 731 67 67 ARG HG3 H 1.66 0.02 2 732 67 67 ARG CA C 56.74 0.15 1 733 67 67 ARG CB C 30.63 0.15 1 734 67 67 ARG CD C 43.48 0.15 1 735 67 67 ARG CG C 27.39 0.15 1 736 67 67 ARG N N 120.14 0.15 1 737 68 68 LYS H H 8.11 0.02 1 738 68 68 LYS N N 121.55 0.15 1 739 69 69 GLY H H 8.36 0.02 1 740 69 69 GLY N N 109.61 0.15 1 741 70 70 HIS H H 8.26 0.02 1 742 70 70 HIS HA H 4.69 0.02 1 743 70 70 HIS HB2 H 3.14 0.02 2 744 70 70 HIS HB3 H 3.24 0.02 2 745 70 70 HIS HD2 H 7.24 0.02 3 746 70 70 HIS HE1 H 8.50 0.02 3 747 70 70 HIS CA C 55.98 0.15 1 748 70 70 HIS CB C 29.94 0.15 1 749 70 70 HIS N N 118.88 0.15 1 750 71 71 SER HA H 4.46 0.02 1 751 71 71 SER HB2 H 3.85 0.02 2 752 71 71 SER HB3 H 3.85 0.02 2 753 71 71 SER C C 174.49 0.15 1 754 71 71 SER CA C 58.44 0.15 1 755 71 71 SER CB C 63.91 0.15 1 756 72 72 GLU H H 8.59 0.02 1 757 72 72 GLU HA H 4.32 0.02 1 758 72 72 GLU HB2 H 1.94 0.02 2 759 72 72 GLU HB3 H 2.09 0.02 2 760 72 72 GLU HG2 H 2.27 0.02 2 761 72 72 GLU HG3 H 2.27 0.02 2 762 72 72 GLU C C 176.87 0.15 1 763 72 72 GLU CA C 56.92 0.15 1 764 72 72 GLU CB C 30.16 0.15 1 765 72 72 GLU CG C 36.31 0.15 1 766 72 72 GLU N N 122.98 0.15 1 767 73 73 GLY H H 8.40 0.02 1 768 73 73 GLY HA2 H 3.92 0.02 2 769 73 73 GLY HA3 H 3.99 0.02 2 770 73 73 GLY C C 173.68 0.15 1 771 73 73 GLY CA C 45.38 0.15 1 772 73 73 GLY N N 110.17 0.15 1 773 74 74 GLY H H 7.91 0.02 1 774 74 74 GLY HA2 H 3.75 0.02 2 775 74 74 GLY HA3 H 3.75 0.02 2 776 74 74 GLY CA C 46.09 0.15 1 777 74 74 GLY N N 115.23 0.15 1 stop_ save_