data_6266 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Cu(I) HAH1 ; _BMRB_accession_number 6266 _BMRB_flat_file_name bmr6266.str _Entry_type original _Submission_date 2004-09-03 _Accession_date 2004-09-03 _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 Anastassopoulou I. . . 2 Banci L. . . 3 Bertini I. . . 4 Cantini F. . . 5 Katsari E. . . 6 Rosato A. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 344 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-02-08 original author . stop_ _Original_release_date 2005-02-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the apo and copper(I)-loaded human metallochaperone HAH1' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15476398 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Anastassopoulou I. . . 2 Banci L. . . 3 Bertini I. . . 4 Cantini F. . . 5 Katsari E. . . 6 Rosato A. . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 43 _Journal_issue 41 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13046 _Page_last 13053 _Year 2004 _Details . loop_ _Keyword 'copper protein' 'copper chaperone' Menkes Wilson stop_ save_ ################################## # Molecular system description # ################################## save_system_ATOX1 _Saveframe_category molecular_system _Mol_system_name 'Copper transport protein ATOX1' _Abbreviation_common 'Copper transport protein ATOX1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Omega-conotoxin MVIIa' $ATOX1 'COPPER (I) ION' $CU1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ATOX1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Copper transport protein ATOX1' _Abbreviation_common 'Copper transport protein ATOX1' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; MPKHEFSVDMTCGGCAEAVS RVLNKLGGVKYDIDLPNKKV CIESEHSMDTLLATLKKTGK 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 LYS 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 2015-01-28 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 15690 HAH1 100.00 68 100.00 100.00 5.62e-41 BMRB 18299 entity 100.00 68 98.53 98.53 2.72e-40 PDB 1FE0 "Crystal Structure Of Cadmium-Hah1" 100.00 68 100.00 100.00 5.62e-41 PDB 1FE4 "Crystal Structure Of Mercury-Hah1" 100.00 68 100.00 100.00 5.62e-41 PDB 1FEE "Crystal Structure Of Copper-Hah1" 100.00 68 100.00 100.00 5.62e-41 PDB 1TL4 "Solution Structure Of Cu(i) Hah1" 100.00 68 100.00 100.00 5.62e-41 PDB 1TL5 "Solution Structure Of Apohah1" 100.00 68 100.00 100.00 5.62e-41 PDB 2K1R "The Solution Nmr Structure Of The Complex Between Mnk1 And Hah1 Mediated By Cu(I)" 100.00 68 100.00 100.00 5.62e-41 PDB 2LQ9 "Solution Structure Of The K60a Mutant Of Atox1" 100.00 68 98.53 98.53 2.72e-40 PDB 3CJK "Crystal Structure Of The Adduct Hah1-Cd(Ii)-Mnk1" 98.53 68 100.00 100.00 3.86e-40 PDB 3IWL "Crystal Structure Of Cisplatin Bound To A Human Copper Chaperone (Monomer)" 100.00 68 100.00 100.00 5.62e-41 PDB 3IWX "Crystal Structure Of Cisplatin Bound To A Human Copper Chaperone (Dimer)" 100.00 68 100.00 100.00 5.62e-41 DBJ BAF85752 "unnamed protein product [Homo sapiens]" 100.00 68 100.00 100.00 5.62e-41 EMBL CAG33182 "ATOX1 [Homo sapiens]" 100.00 68 98.53 100.00 2.10e-40 GB AAC51227 "copper transport protein HAH1 [Homo sapiens]" 100.00 68 100.00 100.00 5.62e-41 GB AAI12249 "Antioxidant protein 1 [Homo sapiens]" 100.00 68 100.00 100.00 5.62e-41 GB AAI12251 "Antioxidant protein 1 [Homo sapiens]" 100.00 68 100.00 100.00 5.62e-41 GB AAN84554 "ATX1-like protein [Homo sapiens]" 100.00 68 100.00 100.00 5.62e-41 GB AAP88788 "ATX1 antioxidant protein 1 homolog (yeast) [Homo sapiens]" 100.00 68 100.00 100.00 5.62e-41 REF NP_004036 "copper transport protein ATOX1 [Homo sapiens]" 100.00 68 100.00 100.00 5.62e-41 REF XP_001169183 "PREDICTED: copper transport protein ATOX1 [Pan troglodytes]" 100.00 68 100.00 100.00 5.62e-41 REF XP_002816151 "PREDICTED: copper transport protein ATOX1 [Pongo abelii]" 100.00 68 98.53 100.00 2.52e-40 REF XP_003276598 "PREDICTED: copper transport protein ATOX1 [Nomascus leucogenys]" 97.06 74 96.97 100.00 2.05e-37 REF XP_003829035 "PREDICTED: copper transport protein ATOX1 [Pan paniscus]" 100.00 68 100.00 100.00 5.62e-41 SP O00244 "RecName: Full=Copper transport protein ATOX1; AltName: Full=Metal transport protein ATX1 [Homo sapiens]" 100.00 68 100.00 100.00 5.62e-41 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 Thu Jun 16 09:59:28 2011 ; 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 $ATOX1 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 $ATOX1 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3)PLYSS PET20B+ 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 $ATOX1 1.0 mM [U-15N] 'sodium acetate' 10 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ATOX1 1.0 mM '[U-95% 13C; U-98% 15N]' DTT 4 mM . 'phosphate buffer' 100 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version . loop_ _Task collection stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3 loop_ _Task 'data analysis' stop_ _Details . save_ save_DIANA _Saveframe_category software _Name DIANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0 loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 5.0 loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_CBCANH_1 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_CBCACONH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_(H)CCH_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '(H)CCH TOCSY' _Sample_label . save_ save_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_3D_15N-separated_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_2D_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_3D_13C-separated_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '(H)CCH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6 . pH temperature 298 . K 'ionic strength' 10 . mM pressure 1 . atm stop_ save_ save_sample_cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . pH temperature 298 . K 'ionic strength' 100 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label water H 1 protons ppm . . . . . . 1.0 $entry_citation $entry_citation urea N 15 nitrogen ppm . . . . . . 1.0 $entry_citation $entry_citation dioxane C 13 carbon ppm . . . . . . 1.0 $entry_citation $entry_citation 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label CBCANH CBCACONH HNCO HN(CA)CO '(H)CCH TOCSY' HNHA '3D 15N-separated NOESY' '2D NOESY' '2D TOCSY' '3D 13C-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Omega-conotoxin MVIIa' _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 . 2 PRO HA H 4.258 0.001 . 2 . 2 PRO HB2 H 2.272 0.005 . 3 . 2 PRO HB3 H 1.604 0.013 . 4 . 2 PRO HG2 H 2.012 0.02 . 5 . 2 PRO HD2 H 3.522 0.001 . 6 . 2 PRO HD3 H 3.404 0.003 . 7 . 3 LYS N N 122.199 0.2 . 8 . 3 LYS H H 8.656 0.003 . 9 . 3 LYS HA H 4.963 0.006 . 10 . 3 LYS HB2 H 1.806 0.007 . 11 . 3 LYS HB3 H 1.606 0.001 . 12 . 3 LYS HG2 H 1.016 0.002 . 13 . 3 LYS HG3 H 1.275 0.007 . 14 . 3 LYS HD2 H 1.536 0.02 . 15 . 3 LYS HE2 H 2.785 0.02 . 16 . 4 HIS N N 123.753 0.2 . 17 . 4 HIS H H 8.879 0.003 . 18 . 4 HIS HA H 4.928 0.007 . 19 . 4 HIS HB2 H 3.027 0.011 . 20 . 4 HIS HB3 H 2.948 0.003 . 21 . 5 GLU N N 122.544 0.2 . 22 . 5 GLU H H 8.832 0.001 . 23 . 5 GLU HA H 5.228 0.003 . 24 . 5 GLU HB2 H 1.834 0.025 . 25 . 5 GLU HB3 H 1.737 0.003 . 26 . 5 GLU HG2 H 2.156 0.004 . 27 . 5 GLU HG3 H 2.021 0.004 . 28 . 6 PHE N N 119.779 0.003 . 29 . 6 PHE H H 9.009 0.004 . 30 . 6 PHE HA H 5.094 0.001 . 31 . 6 PHE HB2 H 2.809 0.02 . 32 . 6 PHE HB3 H 2.573 0.004 . 33 . 6 PHE HD1 H 7.013 0.004 . 34 . 6 PHE HE1 H 6.969 0.02 . 35 . 7 SER N N 118.400 0.2 . 36 . 7 SER H H 9.277 0.002 . 37 . 7 SER HA H 5.331 0.006 . 38 . 7 SER HB2 H 3.841 0.004 . 39 . 7 SER HB3 H 3.797 0.001 . 40 . 8 VAL N N 125.825 0.2 . 41 . 8 VAL H H 7.947 0.02 . 42 . 8 VAL HA H 4.733 0.002 . 43 . 8 VAL HB H 1.598 0.003 . 44 . 8 VAL HG1 H 0.819 0.002 . 45 . 8 VAL HG2 H 0.573 0.002 . 46 . 9 ASP N N 126.516 0.2 . 47 . 9 ASP H H 7.998 0.001 . 48 . 9 ASP HA H 4.515 0.001 . 49 . 9 ASP HB2 H 2.885 0.001 . 50 . 9 ASP HB3 H 2.449 0.001 . 51 . 10 MET N N 125.998 0.2 . 52 . 10 MET H H 7.886 0.001 . 53 . 10 MET HA H 4.561 0.001 . 54 . 10 MET HB2 H 1.632 0.003 . 55 . 10 MET HG2 H 2.272 0.005 . 56 . 10 MET HG3 H 2.054 0.083 . 57 . 11 THR N N 115.983 0.2 . 58 . 11 THR H H 9.253 0.004 . 59 . 11 THR HA H 4.393 0.003 . 60 . 11 THR HB H 4.450 0.001 . 61 . 11 THR HG2 H 1.057 0.006 . 62 . 12 CYS N N 117.191 0.2 . 63 . 12 CYS H H 7.967 0.002 . 64 . 12 CYS HA H 4.960 0.003 . 65 . 12 CYS HB2 H 3.356 0.002 . 66 . 12 CYS HB3 H 3.135 0.001 . 67 . 13 GLY HA2 H 3.947 0.02 . 68 . 14 GLY N N 115.810 0.2 . 69 . 14 GLY H H 9.203 0.003 . 70 . 14 GLY HA2 H 4.062 0.015 . 71 . 14 GLY HA3 H 3.829 0.005 . 72 . 15 CYS N N 127.034 0.2 . 73 . 15 CYS H H 8.188 0.003 . 74 . 15 CYS HA H 3.899 0.002 . 75 . 15 CYS HB2 H 3.246 0.002 . 76 . 15 CYS HB3 H 2.742 0.002 . 77 . 16 ALA N N 121.508 0.2 . 78 . 16 ALA H H 6.846 0.002 . 79 . 16 ALA HA H 4.004 0.017 . 80 . 16 ALA HB H 1.555 0.003 . 81 . 17 GLU N N 120.127 0.2 . 82 . 17 GLU H H 7.932 0.007 . 83 . 17 GLU HA H 3.993 0.017 . 84 . 17 GLU HB2 H 2.099 0.005 . 85 . 17 GLU HB3 H 2.033 0.002 . 86 . 17 GLU HG2 H 2.333 0.003 . 87 . 17 GLU HG3 H 2.185 0.004 . 88 . 18 ALA N N 122.890 0.2 . 89 . 18 ALA H H 7.558 0.001 . 90 . 18 ALA HA H 3.989 0.004 . 91 . 18 ALA HB H 1.462 0.003 . 92 . 19 VAL N N 118.918 0.2 . 93 . 19 VAL H H 7.585 0.001 . 94 . 19 VAL HA H 3.182 0.001 . 95 . 19 VAL HB H 2.143 0.005 . 96 . 19 VAL HG1 H 0.932 0.002 . 97 . 19 VAL HG2 H 0.513 0.001 . 98 . 20 SER N N 115.303 0.005 . 99 . 20 SER H H 8.001 0.001 . 100 . 20 SER HA H 3.676 0.003 . 101 . 20 SER HB2 H 3.920 0.013 . 102 . 20 SER HB3 H 4.041 0.006 . 103 . 21 ARG N N 119.952 0.006 . 104 . 21 ARG H H 8.182 0.002 . 105 . 21 ARG HA H 3.904 0.010 . 106 . 21 ARG HB2 H 1.871 0.003 . 107 . 21 ARG HB3 H 1.784 0.010 . 108 . 21 ARG HG2 H 1.723 0.004 . 109 . 21 ARG HG3 H 1.439 0.02 . 110 . 21 ARG HD2 H 3.169 0.005 . 111 . 22 VAL N N 113.047 0.2 . 112 . 22 VAL H H 7.552 0.003 . 113 . 22 VAL HA H 3.944 0.006 . 114 . 22 VAL HB H 2.015 0.006 . 115 . 22 VAL HG1 H 0.855 0.004 . 116 . 22 VAL HG2 H 0.918 0.007 . 117 . 23 LEU N N 123.062 0.2 . 118 . 23 LEU H H 7.590 0.002 . 119 . 23 LEU HA H 3.841 0.008 . 120 . 23 LEU HB2 H 1.233 0.005 . 121 . 23 LEU HB3 H 0.804 0.004 . 122 . 23 LEU HG H 1.414 0.002 . 123 . 23 LEU HD1 H 0.402 0.002 . 124 . 24 ASN N N 119.263 0.2 . 125 . 24 ASN H H 8.695 0.003 . 126 . 24 ASN HA H 4.407 0.003 . 127 . 24 ASN HB2 H 2.887 0.004 . 128 . 24 ASN HB3 H 2.805 0.005 . 129 . 24 ASN ND2 N 113.392 0.2 . 130 . 24 ASN HD21 H 7.638 0.004 . 131 . 24 ASN HD22 H 7.147 0.002 . 132 . 25 LYS N N 119.091 0.2 . 133 . 25 LYS H H 7.287 0.002 . 134 . 25 LYS HA H 3.974 0.004 . 135 . 25 LYS HB2 H 1.803 0.003 . 136 . 25 LYS HB3 H 1.741 0.003 . 137 . 25 LYS HG2 H 1.404 0.010 . 138 . 25 LYS HD2 H 2.224 0.635 . 139 . 25 LYS HE2 H 2.850 0.014 . 140 . 26 LEU N N 122.026 0.2 . 141 . 26 LEU H H 7.062 0.001 . 142 . 26 LEU HA H 4.008 0.004 . 143 . 26 LEU HB2 H 1.858 0.003 . 144 . 26 LEU HB3 H 1.379 0.002 . 145 . 26 LEU HG H 1.664 0.006 . 146 . 26 LEU HD1 H 0.309 0.001 . 147 . 26 LEU HD2 H 0.392 0.001 . 148 . 27 GLY N N 104.758 0.2 . 149 . 27 GLY H H 7.658 0.001 . 150 . 27 GLY HA2 H 4.258 0.003 . 151 . 27 GLY HA3 H 3.891 0.006 . 152 . 28 GLY N N 107.003 0.2 . 153 . 28 GLY H H 8.491 0.006 . 154 . 28 GLY HA2 H 3.872 0.02 . 155 . 29 VAL N N 111.324 0.003 . 156 . 29 VAL H H 7.802 0.004 . 157 . 29 VAL HA H 4.863 0.003 . 158 . 29 VAL HB H 1.954 0.002 . 159 . 29 VAL HG1 H 0.983 0.001 . 160 . 29 VAL HG2 H 0.873 0.001 . 161 . 30 LYS N N 124.446 0.006 . 162 . 30 LYS H H 8.190 0.003 . 163 . 30 LYS HA H 4.528 0.001 . 164 . 30 LYS HB2 H 1.801 0.004 . 165 . 30 LYS HB3 H 1.718 0.003 . 166 . 30 LYS HG2 H 1.378 0.002 . 167 . 30 LYS HG3 H 1.309 0.007 . 168 . 30 LYS HD2 H 1.567 0.02 . 169 . 30 LYS HE2 H 2.860 0.02 . 170 . 31 TYR N N 122.199 0.2 . 171 . 31 TYR H H 8.444 0.003 . 172 . 31 TYR HA H 5.869 0.003 . 173 . 31 TYR HB2 H 2.629 0.001 . 174 . 31 TYR HE1 H 6.712 0.001 . 175 . 31 TYR HD1 H 6.509 0.02 . 176 . 32 ASP N N 119.780 0.002 . 177 . 32 ASP H H 8.666 0.003 . 178 . 32 ASP HA H 4.912 0.02 . 179 . 32 ASP HB2 H 2.549 0.02 . 180 . 32 ASP HB3 H 2.419 0.002 . 181 . 33 ILE N N 125.652 0.2 . 182 . 33 ILE H H 8.949 0.005 . 183 . 33 ILE HA H 4.245 0.002 . 184 . 33 ILE HB H 1.858 0.016 . 185 . 33 ILE HG2 H 0.756 0.001 . 186 . 33 ILE HG12 H 1.767 0.003 . 187 . 33 ILE HG13 H 0.866 0.003 . 188 . 33 ILE HD1 H 0.913 0.003 . 189 . 34 ASP N N 130.833 0.2 . 190 . 34 ASP H H 8.971 0.005 . 191 . 34 ASP HA H 4.852 0.006 . 192 . 34 ASP HB2 H 2.877 0.004 . 193 . 34 ASP HB3 H 2.435 0.004 . 194 . 35 LEU N N 124.786 0.004 . 195 . 35 LEU H H 8.796 0.004 . 196 . 35 LEU HA H 4.195 0.004 . 197 . 35 LEU HB2 H 1.874 0.006 . 198 . 35 LEU HB3 H 1.480 0.005 . 199 . 35 LEU HG H 1.431 0.005 . 200 . 35 LEU HD1 H 0.765 0.018 . 201 . 35 LEU HD2 H 0.728 0.005 . 202 . 36 PRO HA H 4.170 0.02 . 203 . 36 PRO HB2 H 2.264 0.008 . 204 . 36 PRO HB3 H 1.663 0.001 . 205 . 36 PRO HG2 H 2.071 0.006 . 206 . 36 PRO HG3 H 1.889 0.001 . 207 . 36 PRO HD2 H 3.706 0.005 . 208 . 36 PRO HD3 H 4.172 0.003 . 209 . 37 ASN N N 110.630 0.2 . 210 . 37 ASN H H 7.159 0.001 . 211 . 37 ASN HA H 4.794 0.02 . 212 . 37 ASN HB2 H 2.702 0.012 . 213 . 37 ASN HB3 H 2.265 0.002 . 214 . 37 ASN ND2 N 119.776 0.003 . 215 . 37 ASN HD21 H 6.852 0.003 . 216 . 37 ASN HD22 H 9.083 0.003 . 217 . 38 LYS N N 120.645 0.2 . 218 . 38 LYS H H 8.266 0.002 . 219 . 38 LYS HA H 3.629 0.003 . 220 . 38 LYS HB2 H 2.419 0.004 . 221 . 38 LYS HB3 H 1.921 0.020 . 222 . 38 LYS HG2 H 1.450 0.012 . 223 . 38 LYS HE2 H 2.966 0.02 . 224 . 39 LYS N N 117.364 0.2 . 225 . 39 LYS H H 8.111 0.002 . 226 . 39 LYS HA H 5.540 0.003 . 227 . 39 LYS HB2 H 1.681 0.004 . 228 . 39 LYS HB3 H 1.500 0.003 . 229 . 39 LYS HG2 H 1.371 0.010 . 230 . 39 LYS HG3 H 1.188 0.002 . 231 . 39 LYS HD2 H 1.451 0.02 . 232 . 40 VAL N N 122.026 0.2 . 233 . 40 VAL H H 9.102 0.003 . 234 . 40 VAL HA H 4.851 0.002 . 235 . 40 VAL HB H 1.803 0.009 . 236 . 40 VAL HG1 H 0.864 0.002 . 237 . 40 VAL HG2 H 0.810 0.004 . 238 . 41 CYS N N 127.207 0.2 . 239 . 41 CYS H H 8.691 0.002 . 240 . 41 CYS HA H 5.482 0.002 . 241 . 41 CYS HB2 H 2.991 0.005 . 242 . 41 CYS HB3 H 2.930 0.007 . 243 . 42 ILE N N 126.688 0.2 . 244 . 42 ILE H H 9.528 0.001 . 245 . 42 ILE HA H 4.880 0.002 . 246 . 42 ILE HB H 1.941 0.001 . 247 . 42 ILE HG2 H 1.018 0.003 . 248 . 42 ILE HG12 H 0.855 0.025 . 249 . 42 ILE HG13 H 1.737 0.003 . 250 . 42 ILE HD1 H 0.800 0.017 . 251 . 43 GLU N N 131.349 0.001 . 252 . 43 GLU H H 9.515 0.02 . 253 . 43 GLU HA H 5.229 0.003 . 254 . 43 GLU HB2 H 2.043 0.005 . 255 . 43 GLU HB3 H 1.788 0.011 . 256 . 43 GLU HG2 H 2.059 0.007 . 257 . 44 SER N N 122.199 0.2 . 258 . 44 SER H H 8.658 0.02 . 259 . 44 SER HA H 4.779 0.02 . 260 . 44 SER HB2 H 4.297 0.003 . 261 . 44 SER HB3 H 3.871 0.004 . 262 . 45 GLU N N 121.508 0.2 . 263 . 45 GLU H H 8.934 0.004 . 264 . 45 GLU HA H 4.476 0.002 . 265 . 45 GLU HB2 H 1.585 0.002 . 266 . 45 GLU HG2 H 2.208 0.008 . 267 . 45 GLU HG3 H 2.110 0.02 . 268 . 46 HIS N N 120.472 0.2 . 269 . 46 HIS H H 8.320 0.02 . 270 . 46 HIS HA H 4.529 0.002 . 271 . 46 HIS HB2 H 2.783 0.004 . 272 . 46 HIS HD2 H 6.759 0.001 . 273 . 46 HIS HE1 H 7.660 0.02 . 274 . 47 SER N N 116.846 0.2 . 275 . 47 SER H H 8.875 0.005 . 276 . 47 SER HA H 4.261 0.007 . 277 . 47 SER HB2 H 4.048 0.002 . 278 . 47 SER HB3 H 4.236 0.009 . 279 . 48 MET N N 122.199 0.2 . 280 . 48 MET H H 8.804 0.002 . 281 . 48 MET HA H 3.259 0.013 . 282 . 48 MET HB2 H 1.428 0.006 . 283 . 48 MET HG2 H 1.624 0.02 . 284 . 48 MET HG3 H 1.296 0.001 . 285 . 49 ASP N N 116.846 0.2 . 286 . 49 ASP H H 8.263 0.001 . 287 . 49 ASP HA H 4.092 0.005 . 288 . 49 ASP HB2 H 2.436 0.006 . 289 . 50 THR N N 120.472 0.2 . 290 . 50 THR H H 7.946 0.007 . 291 . 50 THR HA H 3.785 0.004 . 292 . 50 THR HB H 4.196 0.004 . 293 . 50 THR HG2 H 0.853 0.003 . 294 . 51 LEU N N 125.307 0.2 . 295 . 51 LEU H H 7.874 0.001 . 296 . 51 LEU HA H 3.402 0.001 . 297 . 51 LEU HB2 H 1.924 0.013 . 298 . 51 LEU HB3 H 0.747 0.007 . 299 . 51 LEU HG H 1.628 0.012 . 300 . 51 LEU HD1 H 0.757 0.009 . 301 . 51 LEU HD2 H 0.569 0.001 . 302 . 52 LEU N N 121.657 0.012 . 303 . 52 LEU H H 8.910 0.005 . 304 . 52 LEU HA H 3.444 0.001 . 305 . 52 LEU HB2 H 1.815 0.003 . 306 . 52 LEU HB3 H 1.663 0.002 . 307 . 52 LEU HG H 1.455 0.02 . 308 . 52 LEU HD1 H 0.909 0.005 . 309 . 52 LEU HD2 H 0.873 0.012 . 310 . 53 ALA N N 119.263 0.2 . 311 . 53 ALA H H 7.779 0.002 . 312 . 53 ALA HA H 3.794 0.002 . 313 . 53 ALA HB H 1.344 0.02 . 314 . 54 THR N N 114.942 0.008 . 315 . 54 THR H H 7.556 0.001 . 316 . 54 THR HA H 3.552 0.005 . 317 . 54 THR HB H 3.984 0.002 . 318 . 54 THR HG2 H 0.874 0.004 . 319 . 55 LEU N N 120.299 0.2 . 320 . 55 LEU H H 8.097 0.004 . 321 . 55 LEU HA H 3.698 0.002 . 322 . 55 LEU HB2 H 1.631 0.003 . 323 . 55 LEU HB3 H 0.926 0.004 . 324 . 55 LEU HG H 1.251 0.001 . 325 . 55 LEU HD2 H 0.458 0.003 . 326 . 56 LYS N N 120.127 0.2 . 327 . 56 LYS H H 8.259 0.001 . 328 . 56 LYS HA H 3.870 0.005 . 329 . 56 LYS HB2 H 1.869 0.003 . 330 . 56 LYS HB3 H 1.712 0.012 . 331 . 56 LYS HG2 H 1.610 0.02 . 332 . 56 LYS HG3 H 1.351 0.004 . 333 . 56 LYS HD2 H 1.553 0.012 . 334 . 57 LYS N N 121.336 0.2 . 335 . 57 LYS H H 7.608 0.002 . 336 . 57 LYS HA H 4.069 0.007 . 337 . 57 LYS HB2 H 2.068 0.007 . 338 . 57 LYS HB3 H 1.880 0.005 . 339 . 57 LYS HG2 H 1.813 0.002 . 340 . 57 LYS HG3 H 1.388 0.001 . 341 . 57 LYS HD2 H 1.618 0.014 . 342 . 57 LYS HE2 H 2.842 0.014 . 343 . 58 THR N N 107.521 0.2 . 344 . 58 THR H H 7.482 0.004 . 345 . 58 THR HA H 4.067 0.005 . 346 . 58 THR HB H 3.978 0.008 . 347 . 58 THR HG2 H 1.171 0.003 . 348 . 58 THR HG1 H 4.340 0.005 . 349 . 59 GLY N N 108.730 0.2 . 350 . 59 GLY H H 7.823 0.002 . 351 . 59 GLY HA2 H 4.132 0.002 . 352 . 59 GLY HA3 H 3.702 0.003 . 353 . 60 LYS N N 118.745 0.2 . 354 . 60 LYS H H 7.282 0.001 . 355 . 60 LYS HA H 4.591 0.001 . 356 . 60 LYS HB2 H 1.740 0.001 . 357 . 60 LYS HB3 H 1.369 0.002 . 358 . 60 LYS HG2 H 1.126 0.003 . 359 . 60 LYS HG3 H 1.184 0.008 . 360 . 60 LYS HD2 H 1.546 0.014 . 361 . 60 LYS HD3 H 1.461 0.02 . 362 . 60 LYS HE2 H 2.969 0.011 . 363 . 60 LYS HE3 H 2.873 0.02 . 364 . 61 THR N N 119.091 0.2 . 365 . 61 THR H H 8.775 0.002 . 366 . 61 THR HA H 4.030 0.004 . 367 . 61 THR HB H 3.915 0.005 . 368 . 61 THR HG2 H 1.128 0.02 . 369 . 62 VAL N N 128.761 0.2 . 370 . 62 VAL H H 8.445 0.005 . 371 . 62 VAL HA H 5.180 0.003 . 372 . 62 VAL HB H 1.694 0.007 . 373 . 62 VAL HG1 H 0.883 0.003 . 374 . 62 VAL HG2 H 0.748 0.005 . 375 . 63 SER N N 120.399 0.2 . 376 . 63 SER H H 8.998 0.001 . 377 . 63 SER HA H 4.764 0.008 . 378 . 63 SER HB2 H 3.766 0.002 . 379 . 63 SER HB3 H 3.691 0.003 . 380 . 64 TYR N N 126.066 0.060 . 381 . 64 TYR H H 9.291 0.005 . 382 . 64 TYR HA H 4.472 0.004 . 383 . 64 TYR HB2 H 2.857 0.011 . 384 . 64 TYR HE1 H 6.609 0.002 . 385 . 64 TYR HD1 H 6.364 0.02 . 386 . 65 LEU N N 129.451 0.2 . 387 . 65 LEU H H 8.196 0.007 . 388 . 65 LEU HA H 4.194 0.005 . 389 . 65 LEU HB2 H 1.245 0.001 . 390 . 65 LEU HG H 1.346 0.002 . 391 . 65 LEU HD1 H 0.650 0.02 . 392 . 65 LEU HD2 H 0.668 0.001 . 393 . 66 GLY N N 106.140 0.2 . 394 . 66 GLY H H 5.810 0.001 . 395 . 66 GLY HA2 H 3.887 0.003 . 396 . 66 GLY HA3 H 3.281 0.003 . 397 . 67 LEU N N 120.127 0.2 . 398 . 67 LEU H H 7.852 0.001 . 399 . 67 LEU HA H 4.640 0.003 . 400 . 67 LEU HB2 H 1.509 0.009 . 401 . 67 LEU HB3 H 1.445 0.006 . 402 . 67 LEU HG H 1.486 0.005 . 403 . 67 LEU HD1 H 0.729 0.001 . 404 . 67 LEU HD2 H 0.665 0.009 . 405 . 68 GLU N N 124.616 0.2 . 406 . 68 GLU H H 8.395 0.02 . 407 . 68 GLU HA H 4.181 0.013 . 408 . 68 GLU HB2 H 1.882 0.004 . 409 . 68 GLU HB3 H 1.757 0.001 . 410 . 68 GLU HG2 H 2.150 0.009 . stop_ save_