data_18299 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the K60A mutant of Atox1 ; _BMRB_accession_number 18299 _BMRB_flat_file_name bmr18299.str _Entry_type original _Submission_date 2012-02-28 _Accession_date 2012-02-28 _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 Xi Zhaoyong . . 2 Shi Chaowei . . 3 Lai Chaohua . . 4 Tian Changlin . . 5 Liu Yangzhong . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 316 "13C chemical shifts" 259 "15N chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-25 original author . stop_ _Original_release_date 2013-03-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the K60A mutant of Atox1' _Citation_status 'in preparation' _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 Xi Zhaoyong . . 2 Shi Chaowei . . 3 Lai Chaohua . . 4 Tian Changlin . . 5 Liu Yangzhong . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'K60A mutant of Atox1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'K60A mutant of Atox1' $K60A 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_K60A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 7354.592 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; MPKHEFSVDMTCGGCAEAVS RVLNKLGGVKYDIDLPNKKV CIESEHSMDTLLATLKKTGA TVSYLGLE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PRO 3 LYS 4 HIS 5 GLU 6 PHE 7 SER 8 VAL 9 ASP 10 MET 11 THR 12 CYS 13 GLY 14 GLY 15 CYS 16 ALA 17 GLU 18 ALA 19 VAL 20 SER 21 ARG 22 VAL 23 LEU 24 ASN 25 LYS 26 LEU 27 GLY 28 GLY 29 VAL 30 LYS 31 TYR 32 ASP 33 ILE 34 ASP 35 LEU 36 PRO 37 ASN 38 LYS 39 LYS 40 VAL 41 CYS 42 ILE 43 GLU 44 SER 45 GLU 46 HIS 47 SER 48 MET 49 ASP 50 THR 51 LEU 52 LEU 53 ALA 54 THR 55 LEU 56 LYS 57 LYS 58 THR 59 GLY 60 ALA 61 THR 62 VAL 63 SER 64 TYR 65 LEU 66 GLY 67 LEU 68 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 PDB 1FE0 "Crystal Structure Of Cadmium-Hah1" 100.00 68 98.53 98.53 3.35e-40 PDB 1FE4 "Crystal Structure Of Mercury-Hah1" 100.00 68 98.53 98.53 3.35e-40 PDB 1FEE "Crystal Structure Of Copper-Hah1" 100.00 68 98.53 98.53 3.35e-40 PDB 1TL4 "Solution Structure Of Cu(i) Hah1" 100.00 68 98.53 98.53 3.35e-40 PDB 1TL5 "Solution Structure Of Apohah1" 100.00 68 98.53 98.53 3.35e-40 PDB 2K1R "The Solution Nmr Structure Of The Complex Between Mnk1 And Hah1 Mediated By Cu(I)" 100.00 68 98.53 98.53 3.35e-40 PDB 2LQ9 "Solution Structure Of The K60a Mutant Of Atox1" 100.00 68 100.00 100.00 5.05e-41 PDB 3CJK "Crystal Structure Of The Adduct Hah1-Cd(Ii)-Mnk1" 98.53 68 98.51 98.51 2.25e-39 PDB 3IWL "Crystal Structure Of Cisplatin Bound To A Human Copper Chaperone (Monomer)" 100.00 68 98.53 98.53 3.35e-40 PDB 3IWX "Crystal Structure Of Cisplatin Bound To A Human Copper Chaperone (Dimer)" 100.00 68 98.53 98.53 3.35e-40 PDB 4QOT "Crystal Structure Of Human Copper Chaperone Bound To The Platinum Ion" 100.00 68 98.53 98.53 3.35e-40 PDB 4YDX "Crystal Structure Of Cisplatin Bound To A Human Copper Chaperone (monomer) - New Refinement" 98.53 67 98.51 98.51 2.41e-39 PDB 4YEA "Crystal Structure Of Cisplatin Bound To A Human Copper Chaperone (dimer) - New Refinement" 98.53 67 98.51 98.51 2.41e-39 DBJ BAF85752 "unnamed protein product [Homo sapiens]" 100.00 68 98.53 98.53 3.35e-40 EMBL CAG33182 "ATOX1 [Homo sapiens]" 100.00 68 97.06 98.53 1.23e-39 GB AAC51227 "copper transport protein HAH1 [Homo sapiens]" 100.00 68 98.53 98.53 3.35e-40 GB AAI12249 "Antioxidant protein 1 [Homo sapiens]" 100.00 68 98.53 98.53 3.35e-40 GB AAI12251 "Antioxidant protein 1 [Homo sapiens]" 100.00 68 98.53 98.53 3.35e-40 GB AAN84554 "ATX1-like protein [Homo sapiens]" 100.00 68 98.53 98.53 3.35e-40 GB AAP88788 "ATX1 antioxidant protein 1 homolog (yeast) [Homo sapiens]" 100.00 68 98.53 98.53 3.35e-40 REF NP_004036 "copper transport protein ATOX1 [Homo sapiens]" 100.00 68 98.53 98.53 3.35e-40 REF XP_001169183 "PREDICTED: copper transport protein ATOX1 [Pan troglodytes]" 100.00 68 98.53 98.53 3.35e-40 REF XP_002816151 "PREDICTED: copper transport protein ATOX1 [Pongo abelii]" 100.00 68 97.06 98.53 1.41e-39 REF XP_003829035 "PREDICTED: copper transport protein ATOX1 [Pan paniscus]" 100.00 68 98.53 98.53 3.35e-40 REF XP_004042903 "PREDICTED: copper transport protein ATOX1 [Gorilla gorilla gorilla]" 100.00 68 98.53 98.53 3.35e-40 SP O00244 "RecName: Full=Copper transport protein ATOX1; AltName: Full=Metal transport protein ATX1" 100.00 68 98.53 98.53 3.35e-40 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $K60A Human 9606 Eukaryota Metazoa Homo sapiens 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 $K60A 'recombinant technology' . Escherichia coli . pST-SG1 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 $K60A . mM 0.4 0.5 '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 100 mM . . 'natural abundance' DTT . mM 2 2.5 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' 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 $K60A . mM 0.4 0.5 '[U-100% 15N]' 'sodium phosphate' 100 mM . . 'natural abundance' DTT . mM 2 2.5 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' 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 $K60A . mM 0.4 0.5 '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 100 mM . . 'natural abundance' DTT . mM 2 2.5 'natural abundance' D2O 100 % . . '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' 'peak picking' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _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_2 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_3 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' 0.215 . M pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'K60A mutant of Atox1' _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 MET H H 8.429 . 1 2 1 1 MET CA C 53.697 . 1 3 1 1 MET CB C 33.203 . 1 4 1 1 MET N N 121.829 . 1 5 2 2 PRO HA H 4.253 . 1 6 2 2 PRO HB2 H 2.140 . 2 7 2 2 PRO HB3 H 1.789 . 2 8 2 2 PRO HG2 H 1.995 . 2 9 2 2 PRO HD2 H 3.889 . 2 10 2 2 PRO HD3 H 3.683 . 2 11 2 2 PRO C C 174.299 . 1 12 2 2 PRO CA C 63.335 . 1 13 2 2 PRO CB C 32.633 . 1 14 2 2 PRO CG C 27.705 . 1 15 2 2 PRO CD C 50.663 . 1 16 3 3 LYS H H 8.038 . 1 17 3 3 LYS HA H 4.934 . 1 18 3 3 LYS HB2 H 1.665 . 2 19 3 3 LYS HG2 H 1.182 . 2 20 3 3 LYS HD2 H 1.409 . 2 21 3 3 LYS HE2 H 2.931 . 2 22 3 3 LYS C C 175.055 . 1 23 3 3 LYS CA C 54.894 . 1 24 3 3 LYS CB C 34.382 . 1 25 3 3 LYS CG C 25.194 . 1 26 3 3 LYS CD C 29.319 . 1 27 3 3 LYS N N 121.020 . 1 28 4 4 HIS H H 8.908 . 1 29 4 4 HIS HA H 4.959 . 1 30 4 4 HIS HB2 H 3.115 . 2 31 4 4 HIS HD1 H 6.729 . 1 32 4 4 HIS HD2 H 7.105 . 1 33 4 4 HIS C C 174.771 . 1 34 4 4 HIS CA C 56.042 . 1 35 4 4 HIS CB C 35.244 . 1 36 4 4 HIS N N 122.815 . 1 37 5 5 GLU H H 8.951 . 1 38 5 5 GLU HA H 5.293 . 1 39 5 5 GLU HB2 H 1.897 . 2 40 5 5 GLU HB3 H 1.817 . 2 41 5 5 GLU HG2 H 2.300 . 2 42 5 5 GLU HG3 H 2.116 . 2 43 5 5 GLU C C 174.389 . 1 44 5 5 GLU CA C 55.848 . 1 45 5 5 GLU CB C 32.742 . 1 46 5 5 GLU CG C 36.583 . 1 47 5 5 GLU N N 122.404 . 1 48 6 6 PHE H H 9.075 . 1 49 6 6 PHE HA H 5.185 . 1 50 6 6 PHE HB2 H 2.882 . 2 51 6 6 PHE HB3 H 2.706 . 2 52 6 6 PHE HD1 H 7.125 . 3 53 6 6 PHE C C 175.130 . 1 54 6 6 PHE CA C 56.746 . 1 55 6 6 PHE CB C 42.682 . 1 56 6 6 PHE N N 119.234 . 1 57 7 7 SER H H 9.346 . 1 58 7 7 SER HA H 5.322 . 1 59 7 7 SER HB2 H 3.936 . 2 60 7 7 SER C C 174.651 . 1 61 7 7 SER CA C 56.636 . 1 62 7 7 SER CB C 63.983 . 1 63 7 7 SER N N 118.028 . 1 64 8 8 VAL H H 8.129 . 1 65 8 8 VAL HA H 4.683 . 1 66 8 8 VAL HB H 1.764 . 1 67 8 8 VAL HG1 H 0.645 . 2 68 8 8 VAL HG2 H 0.863 . 2 69 8 8 VAL C C 174.360 . 1 70 8 8 VAL CA C 61.020 . 1 71 8 8 VAL CB C 35.221 . 1 72 8 8 VAL CG2 C 21.110 . 2 73 8 8 VAL N N 125.476 . 1 74 9 9 ASP H H 8.285 . 1 75 9 9 ASP HA H 4.696 . 1 76 9 9 ASP HB2 H 3.025 . 2 77 9 9 ASP HB3 H 2.575 . 2 78 9 9 ASP C C 175.278 . 1 79 9 9 ASP CA C 54.011 . 1 80 9 9 ASP CB C 40.521 . 1 81 9 9 ASP N N 124.989 . 1 82 10 10 MET H H 8.096 . 1 83 10 10 MET HA H 4.712 . 1 84 10 10 MET HB2 H 2.005 . 2 85 10 10 MET HG2 H 2.263 . 2 86 10 10 MET HG3 H 2.412 . 2 87 10 10 MET C C 175.748 . 1 88 10 10 MET CA C 54.825 . 1 89 10 10 MET CB C 34.030 . 1 90 10 10 MET CG C 30.216 . 1 91 10 10 MET N N 125.927 . 1 92 11 11 THR H H 8.886 . 1 93 11 11 THR HA H 4.326 . 1 94 11 11 THR HB H 4.193 . 1 95 11 11 THR HG2 H 1.228 . 1 96 11 11 THR C C 174.832 . 1 97 11 11 THR CA C 63.908 . 1 98 11 11 THR CB C 69.529 . 1 99 11 11 THR CG2 C 21.517 . 1 100 11 11 THR N N 116.339 . 1 101 12 12 CYS H H 8.183 . 1 102 12 12 CYS HA H 4.795 . 1 103 12 12 CYS HB2 H 3.204 . 2 104 12 12 CYS HB3 H 3.048 . 2 105 12 12 CYS C C 174.892 . 1 106 12 12 CYS CA C 57.615 . 1 107 12 12 CYS CB C 29.481 . 1 108 12 12 CYS N N 117.534 . 1 109 13 13 GLY H H 8.737 . 1 110 13 13 GLY HA2 H 4.040 . 2 111 13 13 GLY HA3 H 3.915 . 2 112 13 13 GLY C C 175.328 . 1 113 13 13 GLY CA C 46.581 . 1 114 13 13 GLY N N 110.516 . 1 115 14 14 GLY H H 8.677 . 1 116 14 14 GLY HA2 H 4.056 . 2 117 14 14 GLY C C 175.741 . 1 118 14 14 GLY CA C 46.006 . 1 119 14 14 GLY N N 110.521 . 1 120 15 15 CYS H H 7.853 . 1 121 15 15 CYS HA H 4.363 . 1 122 15 15 CYS HB2 H 3.220 . 2 123 15 15 CYS HB3 H 2.998 . 2 124 15 15 CYS C C 176.557 . 1 125 15 15 CYS CA C 61.356 . 1 126 15 15 CYS CB C 28.522 . 1 127 15 15 CYS N N 121.304 . 1 128 16 16 ALA H H 8.196 . 1 129 16 16 ALA HA H 4.022 . 1 130 16 16 ALA HB H 1.607 . 1 131 16 16 ALA C C 180.089 . 1 132 16 16 ALA CA C 55.794 . 1 133 16 16 ALA CB C 18.282 . 1 134 16 16 ALA N N 121.907 . 1 135 17 17 GLU H H 8.518 . 1 136 17 17 GLU HA H 4.065 . 1 137 17 17 GLU HB2 H 2.171 . 2 138 17 17 GLU HB3 H 2.079 . 2 139 17 17 GLU HG2 H 2.375 . 2 140 17 17 GLU C C 178.541 . 1 141 17 17 GLU CA C 59.680 . 1 142 17 17 GLU CB C 29.181 . 1 143 17 17 GLU CG C 36.045 . 1 144 17 17 GLU N N 118.976 . 1 145 18 18 ALA H H 7.863 . 1 146 18 18 ALA HA H 4.089 . 1 147 18 18 ALA HB H 1.578 . 1 148 18 18 ALA C C 179.665 . 1 149 18 18 ALA CA C 55.084 . 1 150 18 18 ALA CB C 18.145 . 1 151 18 18 ALA N N 122.909 . 1 152 19 19 VAL H H 7.989 . 1 153 19 19 VAL HA H 3.297 . 1 154 19 19 VAL HB H 2.261 . 1 155 19 19 VAL HG1 H 0.603 . 2 156 19 19 VAL HG2 H 1.011 . 2 157 19 19 VAL C C 176.602 . 1 158 19 19 VAL CA C 66.301 . 1 159 19 19 VAL CB C 31.471 . 1 160 19 19 VAL CG1 C 21.587 . 2 161 19 19 VAL CG2 C 23.015 . 2 162 19 19 VAL N N 118.050 . 1 163 20 20 SER H H 7.808 . 1 164 20 20 SER HA H 4.086 . 1 165 20 20 SER HB2 H 3.817 . 2 166 20 20 SER C C 175.600 . 1 167 20 20 SER CA C 62.064 . 1 168 20 20 SER CB C 62.443 . 1 169 20 20 SER N N 113.425 . 1 170 21 21 ARG H H 8.086 . 1 171 21 21 ARG HA H 4.004 . 1 172 21 21 ARG HB2 H 1.945 . 2 173 21 21 ARG HG2 H 1.794 . 2 174 21 21 ARG HG3 H 1.551 . 2 175 21 21 ARG HD2 H 3.259 . 2 176 21 21 ARG C C 180.231 . 1 177 21 21 ARG CA C 60.070 . 1 178 21 21 ARG CB C 30.476 . 1 179 21 21 ARG CG C 27.257 . 1 180 21 21 ARG CD C 43.220 . 1 181 21 21 ARG N N 119.858 . 1 182 22 22 VAL H H 7.943 . 1 183 22 22 VAL HA H 4.022 . 1 184 22 22 VAL HB H 2.100 . 1 185 22 22 VAL HG2 H 1.000 . 2 186 22 22 VAL C C 179.211 . 1 187 22 22 VAL CA C 64.946 . 1 188 22 22 VAL CB C 30.663 . 1 189 22 22 VAL CG1 C 19.311 . 2 190 22 22 VAL CG2 C 21.487 . 2 191 22 22 VAL N N 112.224 . 1 192 23 23 LEU H H 7.692 . 1 193 23 23 LEU HA H 3.986 . 1 194 23 23 LEU HB2 H 1.349 . 2 195 23 23 LEU HB3 H 0.907 . 2 196 23 23 LEU HD1 H 0.523 . 2 197 23 23 LEU HD2 H -0.003 . 2 198 23 23 LEU C C 178.347 . 1 199 23 23 LEU CA C 57.249 . 1 200 23 23 LEU CB C 40.850 . 1 201 23 23 LEU CG C 25.373 . 1 202 23 23 LEU CD1 C 21.428 . 2 203 23 23 LEU N N 122.146 . 1 204 24 24 ASN H H 8.683 . 1 205 24 24 ASN HA H 4.529 . 1 206 24 24 ASN HB2 H 3.029 . 2 207 24 24 ASN HB3 H 2.889 . 2 208 24 24 ASN HD21 H 7.726 . 2 209 24 24 ASN HD22 H 7.204 . 2 210 24 24 ASN C C 178.060 . 1 211 24 24 ASN CA C 55.606 . 1 212 24 24 ASN CB C 37.192 . 1 213 24 24 ASN N N 118.578 . 1 214 24 24 ASN ND2 N 112.574 . 1 215 25 25 LYS H H 7.469 . 1 216 25 25 LYS HA H 4.064 . 1 217 25 25 LYS HB2 H 1.869 . 2 218 25 25 LYS HG2 H 1.517 . 2 219 25 25 LYS HD2 H 1.664 . 2 220 25 25 LYS HE2 H 2.990 . 2 221 25 25 LYS C C 177.770 . 1 222 25 25 LYS CA C 58.245 . 1 223 25 25 LYS CB C 32.186 . 1 224 25 25 LYS CG C 24.656 . 1 225 25 25 LYS CD C 28.871 . 1 226 25 25 LYS CE C 41.605 . 1 227 25 25 LYS N N 118.395 . 1 228 26 26 LEU H H 7.209 . 1 229 26 26 LEU HA H 4.091 . 1 230 26 26 LEU HB2 H 1.897 . 2 231 26 26 LEU HB3 H 1.509 . 2 232 26 26 LEU HG H 1.736 . 1 233 26 26 LEU HD1 H 0.465 . 2 234 26 26 LEU C C 178.609 . 1 235 26 26 LEU CA C 57.742 . 1 236 26 26 LEU CB C 42.191 . 1 237 26 26 LEU CD1 C 25.559 . 2 238 26 26 LEU CD2 C 22.139 . 2 239 26 26 LEU N N 121.105 . 1 240 27 27 GLY H H 7.691 . 1 241 27 27 GLY HA2 H 4.367 . 2 242 27 27 GLY HA3 H 3.991 . 2 243 27 27 GLY C C 173.508 . 1 244 27 27 GLY CA C 44.233 . 1 245 27 27 GLY N N 104.036 . 1 246 28 28 GLY H H 8.603 . 1 247 28 28 GLY HA2 H 3.974 . 2 248 28 28 GLY C C 175.737 . 1 249 28 28 GLY CA C 47.618 . 1 250 28 28 GLY N N 106.538 . 1 251 29 29 VAL H H 7.974 . 1 252 29 29 VAL HA H 4.949 . 1 253 29 29 VAL HB H 2.078 . 1 254 29 29 VAL HG1 H 0.982 . 2 255 29 29 VAL HG2 H 1.097 . 2 256 29 29 VAL C C 174.487 . 1 257 29 29 VAL CA C 59.738 . 1 258 29 29 VAL CB C 36.514 . 1 259 29 29 VAL CG1 C 19.903 . 2 260 29 29 VAL CG2 C 23.221 . 2 261 29 29 VAL N N 112.116 . 1 262 30 30 LYS H H 8.370 . 1 263 30 30 LYS HA H 4.648 . 1 264 30 30 LYS HB2 H 1.897 . 2 265 30 30 LYS HB3 H 1.841 . 2 266 30 30 LYS HG2 H 1.470 . 2 267 30 30 LYS HG3 H 1.390 . 2 268 30 30 LYS HD2 H 1.666 . 2 269 30 30 LYS HE2 H 2.922 . 2 270 30 30 LYS C C 174.964 . 1 271 30 30 LYS CA C 56.003 . 1 272 30 30 LYS CB C 34.639 . 1 273 30 30 LYS CG C 24.657 . 1 274 30 30 LYS CD C 29.230 . 1 275 30 30 LYS CE C 42.413 . 1 276 30 30 LYS N N 124.568 . 1 277 31 31 TYR H H 8.531 . 1 278 31 31 TYR HA H 5.984 . 1 279 31 31 TYR HB2 H 2.725 . 2 280 31 31 TYR HD1 H 6.633 . 3 281 31 31 TYR C C 172.758 . 1 282 31 31 TYR CA C 55.124 . 1 283 31 31 TYR CB C 42.781 . 1 284 31 31 TYR N N 121.504 . 1 285 32 32 ASP H H 8.750 . 1 286 32 32 ASP HA H 4.992 . 1 287 32 32 ASP HB2 H 2.675 . 2 288 32 32 ASP HB3 H 2.530 . 2 289 32 32 ASP C C 174.839 . 1 290 32 32 ASP CA C 53.283 . 1 291 32 32 ASP CB C 44.851 . 1 292 32 32 ASP N N 119.262 . 1 293 33 33 ILE H H 9.001 . 1 294 33 33 ILE HA H 4.359 . 1 295 33 33 ILE HB H 1.949 . 1 296 33 33 ILE HG12 H 1.859 . 2 297 33 33 ILE HG2 H 0.993 . 1 298 33 33 ILE HD1 H 0.906 . 1 299 33 33 ILE C C 173.855 . 1 300 33 33 ILE CA C 61.932 . 1 301 33 33 ILE CB C 39.634 . 1 302 33 33 ILE CG1 C 28.064 . 1 303 33 33 ILE CG2 C 17.482 . 1 304 33 33 ILE CD1 C 14.432 . 1 305 33 33 ILE N N 124.951 . 1 306 34 34 ASP H H 9.033 . 1 307 34 34 ASP HA H 4.975 . 1 308 34 34 ASP HB2 H 3.005 . 2 309 34 34 ASP HB3 H 2.531 . 2 310 34 34 ASP C C 175.761 . 1 311 34 34 ASP CA C 51.809 . 1 312 34 34 ASP CB C 41.241 . 1 313 34 34 ASP N N 130.202 . 1 314 35 35 LEU H H 8.888 . 1 315 35 35 LEU HA H 4.310 . 1 316 35 35 LEU HD1 H 0.909 . 2 317 35 35 LEU CA C 59.862 . 1 318 35 35 LEU CB C 39.352 . 1 319 35 35 LEU N N 123.830 . 1 320 36 36 PRO HA H 4.296 . 1 321 36 36 PRO HB2 H 2.355 . 2 322 36 36 PRO HB3 H 1.770 . 2 323 36 36 PRO HG2 H 2.003 . 2 324 36 36 PRO HG3 H 2.192 . 2 325 36 36 PRO HD2 H 3.847 . 2 326 36 36 PRO C C 177.959 . 1 327 36 36 PRO CA C 66.386 . 1 328 36 36 PRO CB C 31.493 . 1 329 36 36 PRO CG C 27.884 . 1 330 36 36 PRO CD C 49.856 . 1 331 37 37 ASN H H 7.255 . 1 332 37 37 ASN HA H 4.899 . 1 333 37 37 ASN HB2 H 2.807 . 2 334 37 37 ASN HB3 H 2.381 . 2 335 37 37 ASN HD21 H 9.185 . 2 336 37 37 ASN HD22 H 6.951 . 2 337 37 37 ASN C C 172.880 . 1 338 37 37 ASN CA C 52.608 . 1 339 37 37 ASN CB C 38.545 . 1 340 37 37 ASN N N 110.308 . 1 341 37 37 ASN ND2 N 119.164 . 1 342 38 38 LYS H H 8.328 . 1 343 38 38 LYS HA H 3.832 . 1 344 38 38 LYS HB2 H 2.269 . 2 345 38 38 LYS HB3 H 2.011 . 2 346 38 38 LYS HG2 H 1.522 . 2 347 38 38 LYS HD2 H 1.715 . 2 348 38 38 LYS HE2 H 3.040 . 2 349 38 38 LYS C C 175.375 . 1 350 38 38 LYS CA C 58.228 . 1 351 38 38 LYS CB C 29.452 . 1 352 38 38 LYS CG C 25.553 . 1 353 38 38 LYS CE C 42.323 . 1 354 38 38 LYS N N 119.648 . 1 355 39 39 LYS H H 8.203 . 1 356 39 39 LYS HA H 5.654 . 1 357 39 39 LYS HB2 H 1.777 . 2 358 39 39 LYS HG2 H 1.296 . 2 359 39 39 LYS HD2 H 1.474 . 2 360 39 39 LYS HE2 H 2.808 . 2 361 39 39 LYS C C 174.797 . 1 362 39 39 LYS CA C 54.904 . 1 363 39 39 LYS CB C 37.619 . 1 364 39 39 LYS CG C 24.566 . 1 365 39 39 LYS CD C 29.499 . 1 366 39 39 LYS CE C 41.695 . 1 367 39 39 LYS N N 116.950 . 1 368 40 40 VAL H H 9.115 . 1 369 40 40 VAL HA H 4.974 . 1 370 40 40 VAL HB H 1.897 . 1 371 40 40 VAL HG2 H 0.931 . 2 372 40 40 VAL C C 173.992 . 1 373 40 40 VAL CA C 60.691 . 1 374 40 40 VAL CB C 35.817 . 1 375 40 40 VAL CG1 C 20.531 . 2 376 40 40 VAL CG2 C 22.414 . 2 377 40 40 VAL N N 121.279 . 1 378 41 41 CYS H H 8.767 . 1 379 41 41 CYS HA H 5.635 . 1 380 41 41 CYS HB2 H 3.100 . 2 381 41 41 CYS HB3 H 2.973 . 2 382 41 41 CYS C C 174.839 . 1 383 41 41 CYS CA C 56.971 . 1 384 41 41 CYS CB C 29.139 . 1 385 41 41 CYS N N 126.779 . 1 386 42 42 ILE H H 9.697 . 1 387 42 42 ILE HA H 4.979 . 1 388 42 42 ILE HB H 2.038 . 1 389 42 42 ILE HG12 H 1.833 . 2 390 42 42 ILE HG13 H 1.115 . 2 391 42 42 ILE HG2 H 0.957 . 1 392 42 42 ILE HD1 H 0.841 . 1 393 42 42 ILE C C 174.113 . 1 394 42 42 ILE CA C 61.229 . 1 395 42 42 ILE CB C 42.439 . 1 396 42 42 ILE CG1 C 28.153 . 1 397 42 42 ILE CG2 C 18.968 . 1 398 42 42 ILE CD1 C 16.206 . 1 399 42 42 ILE N N 125.941 . 1 400 43 43 GLU H H 9.510 . 1 401 43 43 GLU HA H 5.456 . 1 402 43 43 GLU HB2 H 2.111 . 2 403 43 43 GLU HB3 H 1.942 . 2 404 43 43 GLU HG2 H 2.207 . 2 405 43 43 GLU HG3 H 2.079 . 2 406 43 43 GLU C C 176.185 . 1 407 43 43 GLU CA C 54.885 . 1 408 43 43 GLU CB C 32.026 . 1 409 43 43 GLU CG C 36.314 . 1 410 43 43 GLU N N 130.488 . 1 411 44 44 SER H H 8.681 . 1 412 44 44 SER HA H 4.868 . 1 413 44 44 SER HB2 H 4.398 . 2 414 44 44 SER HB3 H 3.815 . 2 415 44 44 SER C C 173.026 . 1 416 44 44 SER CA C 59.104 . 1 417 44 44 SER CB C 66.159 . 1 418 44 44 SER N N 119.391 . 1 419 45 45 GLU H H 9.026 . 1 420 45 45 GLU HA H 4.554 . 1 421 45 45 GLU HB2 H 2.236 . 2 422 45 45 GLU HB3 H 1.785 . 2 423 45 45 GLU HG2 H 2.339 . 2 424 45 45 GLU HG3 H 2.225 . 2 425 45 45 GLU C C 177.473 . 1 426 45 45 GLU CA C 56.207 . 1 427 45 45 GLU CB C 29.851 . 1 428 45 45 GLU CG C 36.404 . 1 429 45 45 GLU N N 121.420 . 1 430 46 46 HIS H H 8.423 . 1 431 46 46 HIS HA H 4.643 . 1 432 46 46 HIS HB2 H 2.878 . 2 433 46 46 HIS C C 175.514 . 1 434 46 46 HIS CA C 56.915 . 1 435 46 46 HIS CB C 31.725 . 1 436 46 46 HIS N N 119.653 . 1 437 47 47 SER H H 9.093 . 1 438 47 47 SER HA H 4.349 . 1 439 47 47 SER HB2 H 4.177 . 2 440 47 47 SER C C 174.638 . 1 441 47 47 SER CA C 57.438 . 1 442 47 47 SER CB C 65.022 . 1 443 47 47 SER N N 116.562 . 1 444 48 48 MET H H 8.920 . 1 445 48 48 MET HA H 3.412 . 1 446 48 48 MET HB2 H 1.761 . 2 447 48 48 MET HB3 H 1.473 . 2 448 48 48 MET HG2 H 1.617 . 2 449 48 48 MET C C 177.797 . 1 450 48 48 MET CA C 60.298 . 1 451 48 48 MET CB C 30.776 . 1 452 48 48 MET N N 121.402 . 1 453 49 49 ASP H H 8.345 . 1 454 49 49 ASP HA H 4.202 . 1 455 49 49 ASP HB2 H 2.545 . 2 456 49 49 ASP C C 179.291 . 1 457 49 49 ASP CA C 57.555 . 1 458 49 49 ASP CB C 40.852 . 1 459 49 49 ASP N N 116.251 . 1 460 50 50 THR H H 8.019 . 1 461 50 50 THR HA H 4.305 . 1 462 50 50 THR HB H 3.901 . 1 463 50 50 THR HG1 H 4.794 . 1 464 50 50 THR HG2 H 0.961 . 1 465 50 50 THR C C 177.416 . 1 466 50 50 THR CA C 66.392 . 1 467 50 50 THR CB C 68.452 . 1 468 50 50 THR CG2 C 21.517 . 1 469 50 50 THR N N 120.023 . 1 470 51 51 LEU H H 8.043 . 1 471 51 51 LEU HA H 3.508 . 1 472 51 51 LEU HB2 H 2.049 . 2 473 51 51 LEU HB3 H 0.859 . 2 474 51 51 LEU HG H 1.741 . 1 475 51 51 LEU HD1 H 0.675 . 2 476 51 51 LEU C C 177.386 . 1 477 51 51 LEU CA C 58.463 . 1 478 51 51 LEU CB C 42.368 . 1 479 51 51 LEU N N 124.562 . 1 480 52 52 LEU H H 8.993 . 1 481 52 52 LEU HA H 3.546 . 1 482 52 52 LEU HB2 H 1.923 . 2 483 52 52 LEU HB3 H 1.763 . 2 484 52 52 LEU HG H 1.588 . 1 485 52 52 LEU HD1 H 1.016 . 2 486 52 52 LEU C C 178.065 . 1 487 52 52 LEU CA C 58.471 . 1 488 52 52 LEU CB C 42.701 . 1 489 52 52 LEU CD1 C 25.387 . 2 490 52 52 LEU CD2 C 23.799 . 2 491 52 52 LEU N N 120.718 . 1 492 53 53 ALA H H 7.859 . 1 493 53 53 ALA HA H 3.913 . 1 494 53 53 ALA HB H 1.452 . 1 495 53 53 ALA C C 180.677 . 1 496 53 53 ALA CA C 55.035 . 1 497 53 53 ALA CB C 18.169 . 1 498 53 53 ALA N N 118.641 . 1 499 54 54 THR H H 7.688 . 1 500 54 54 THR HA H 3.662 . 1 501 54 54 THR HB H 4.094 . 1 502 54 54 THR HG2 H 0.979 . 1 503 54 54 THR C C 175.694 . 1 504 54 54 THR CA C 67.449 . 1 505 54 54 THR CB C 68.226 . 1 506 54 54 THR CG2 C 20.889 . 1 507 54 54 THR N N 114.407 . 1 508 55 55 LEU H H 8.104 . 1 509 55 55 LEU HA H 3.802 . 1 510 55 55 LEU HB2 H 1.733 . 2 511 55 55 LEU HB3 H 1.003 . 2 512 55 55 LEU HG H 1.371 . 1 513 55 55 LEU HD1 H 0.548 . 2 514 55 55 LEU HD2 H -0.147 . 2 515 55 55 LEU C C 179.660 . 1 516 55 55 LEU CA C 57.851 . 1 517 55 55 LEU CB C 43.007 . 1 518 55 55 LEU CD1 C 24.471 . 2 519 55 55 LEU CD2 C 23.319 . 2 520 55 55 LEU N N 119.491 . 1 521 56 56 LYS H H 8.333 . 1 522 56 56 LYS HA H 3.969 . 1 523 56 56 LYS HB2 H 1.987 . 2 524 56 56 LYS HB3 H 1.814 . 2 525 56 56 LYS HG2 H 1.506 . 2 526 56 56 LYS HD2 H 1.696 . 2 527 56 56 LYS HE2 H 3.046 . 2 528 56 56 LYS HE3 H 2.864 . 2 529 56 56 LYS C C 179.227 . 1 530 56 56 LYS CA C 59.776 . 1 531 56 56 LYS CB C 32.222 . 1 532 56 56 LYS CG C 27.218 . 1 533 56 56 LYS CD C 29.768 . 1 534 56 56 LYS N N 119.317 . 1 535 57 57 LYS H H 7.646 . 1 536 57 57 LYS HA H 4.162 . 1 537 57 57 LYS HB2 H 2.141 . 2 538 57 57 LYS HB3 H 1.986 . 2 539 57 57 LYS HG2 H 1.728 . 2 540 57 57 LYS HG3 H 1.510 . 2 541 57 57 LYS HD2 H 1.886 . 2 542 57 57 LYS HE2 H 2.956 . 2 543 57 57 LYS C C 178.128 . 1 544 57 57 LYS CA C 59.083 . 1 545 57 57 LYS CB C 32.452 . 1 546 57 57 LYS CG C 25.284 . 1 547 57 57 LYS CD C 29.588 . 1 548 57 57 LYS CE C 41.785 . 1 549 57 57 LYS N N 120.188 . 1 550 58 58 THR H H 7.483 . 1 551 58 58 THR HA H 4.277 . 1 552 58 58 THR HB H 4.088 . 1 553 58 58 THR HG2 H 1.258 . 1 554 58 58 THR C C 175.933 . 1 555 58 58 THR CA C 63.742 . 1 556 58 58 THR CB C 71.108 . 1 557 58 58 THR CG2 C 21.697 . 1 558 58 58 THR N N 106.563 . 1 559 59 59 GLY H H 7.774 . 1 560 59 59 GLY HA2 H 4.312 . 2 561 59 59 GLY HA3 H 3.724 . 2 562 59 59 GLY C C 173.171 . 1 563 59 59 GLY CA C 44.991 . 1 564 59 59 GLY N N 108.569 . 1 565 60 60 ALA H H 7.524 . 1 566 60 60 ALA HA H 4.506 . 1 567 60 60 ALA HB H 1.125 . 1 568 60 60 ALA C C 177.155 . 1 569 60 60 ALA CA C 51.055 . 1 570 60 60 ALA CB C 20.308 . 1 571 60 60 ALA N N 122.420 . 1 572 61 61 THR H H 8.491 . 1 573 61 61 THR HA H 4.321 . 1 574 61 61 THR HB H 4.098 . 1 575 61 61 THR HG2 H 1.264 . 1 576 61 61 THR C C 174.635 . 1 577 61 61 THR CA C 63.922 . 1 578 61 61 THR CB C 68.904 . 1 579 61 61 THR CG2 C 21.697 . 1 580 61 61 THR N N 117.690 . 1 581 62 62 VAL H H 8.709 . 1 582 62 62 VAL HA H 5.314 . 1 583 62 62 VAL HB H 1.794 . 1 584 62 62 VAL HG1 H 0.784 . 2 585 62 62 VAL HG2 H 0.983 . 2 586 62 62 VAL C C 174.947 . 1 587 62 62 VAL CA C 60.315 . 1 588 62 62 VAL CB C 35.664 . 1 589 62 62 VAL CG1 C 21.043 . 2 590 62 62 VAL CG2 C 22.717 . 2 591 62 62 VAL N N 129.030 . 1 592 63 63 SER H H 8.988 . 1 593 63 63 SER HA H 4.865 . 1 594 63 63 SER HB2 H 3.854 . 2 595 63 63 SER HB3 H 3.934 . 2 596 63 63 SER C C 173.019 . 1 597 63 63 SER CA C 57.347 . 1 598 63 63 SER CB C 65.605 . 1 599 63 63 SER N N 119.588 . 1 600 64 64 TYR H H 9.391 . 1 601 64 64 TYR HA H 4.579 . 1 602 64 64 TYR HB2 H 2.964 . 2 603 64 64 TYR C C 175.523 . 1 604 64 64 TYR CA C 57.454 . 1 605 64 64 TYR CB C 39.022 . 1 606 64 64 TYR N N 125.400 . 1 607 65 65 LEU H H 8.304 . 1 608 65 65 LEU HA H 4.319 . 1 609 65 65 LEU HB2 H 1.362 . 2 610 65 65 LEU HD1 H 0.789 . 2 611 65 65 LEU HD2 H 0.809 . 2 612 65 65 LEU C C 176.473 . 1 613 65 65 LEU CA C 54.677 . 1 614 65 65 LEU CB C 42.058 . 1 615 65 65 LEU CG C 26.681 . 1 616 65 65 LEU CD1 C 25.621 . 2 617 65 65 LEU CD2 C 22.301 . 2 618 65 65 LEU N N 128.500 . 1 619 66 66 GLY H H 5.977 . 1 620 66 66 GLY HA2 H 3.976 . 2 621 66 66 GLY HA3 H 3.435 . 2 622 66 66 GLY C C 171.330 . 1 623 66 66 GLY CA C 45.036 . 1 624 66 66 GLY N N 105.737 . 1 625 67 67 LEU H H 7.947 . 1 626 67 67 LEU HA H 4.782 . 1 627 67 67 LEU HB2 H 1.620 . 2 628 67 67 LEU HD1 H 0.818 . 2 629 67 67 LEU HD2 H 0.779 . 2 630 67 67 LEU C C 177.339 . 1 631 67 67 LEU CA C 54.376 . 1 632 67 67 LEU CB C 43.881 . 1 633 67 67 LEU CD1 C 26.662 . 2 634 67 67 LEU CD2 C 24.488 . 2 635 67 67 LEU N N 120.133 . 1 636 68 68 GLU H H 8.297 . 1 637 68 68 GLU HA H 4.050 . 1 638 68 68 GLU HB2 H 1.997 . 2 639 68 68 GLU HB3 H 1.839 . 2 640 68 68 GLU HG2 H 2.197 . 2 641 68 68 GLU CA C 58.359 . 1 642 68 68 GLU CB C 31.428 . 1 643 68 68 GLU N N 128.179 . 1 stop_ save_