data_6172 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a cyanobacterial copper metallochaperone, ScAtx1 ; _BMRB_accession_number 6172 _BMRB_flat_file_name bmr6172.str _Entry_type original _Submission_date 2004-04-02 _Accession_date 2004-04-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Banci L. . . 2 Bertini I. . . 3 Ciofi-Baffoni S. . . 4 Su X. C. . 5 Borrelly G. . . 6 Robinson N. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 310 "15N chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-06-29 original author . stop_ _Original_release_date 2004-06-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structures of a cyanobacterial copper metallochaperone: insight into an atypical copper binding motif' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15075318 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Banci L. . . 2 Bertini I. . . 3 Ciofi-Baffoni S. . . 4 Su X. C. . 5 Borrelly G. P. . 6 Robinson N. J. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _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 2004 _Details . loop_ _Keyword 'copper chaperone' 'new metal binding motif' NMR structure stop_ save_ ################################## # Molecular system description # ################################## save_system_ScAtx1 _Saveframe_category molecular_system _Mol_system_name 'apo ScAtx1' _Abbreviation_common apoScAtx1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'apo ScAtx1' $apoScAtx1 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_apoScAtx1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common apoScAtx1 _Abbreviation_common apoScAtx1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; MTIQLTVPTIACEACAEAVT KAVQNEDAQATVQVDLTSKK VTITSALGEEQLRTAIASAG HEVE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 MET 2 1 THR 3 2 ILE 4 3 GLN 5 4 LEU 6 5 THR 7 6 VAL 8 7 PRO 9 8 THR 10 9 ILE 11 10 ALA 12 11 CYS 13 12 GLU 14 13 ALA 15 14 CYS 16 15 ALA 17 16 GLU 18 17 ALA 19 18 VAL 20 19 THR 21 20 LYS 22 21 ALA 23 22 VAL 24 23 GLN 25 24 ASN 26 25 GLU 27 26 ASP 28 27 ALA 29 28 GLN 30 29 ALA 31 30 THR 32 31 VAL 33 32 GLN 34 33 VAL 35 34 ASP 36 35 LEU 37 36 THR 38 37 SER 39 38 LYS 40 39 LYS 41 40 VAL 42 41 THR 43 42 ILE 44 43 THR 45 44 SER 46 45 ALA 47 46 LEU 48 47 GLY 49 48 GLU 50 49 GLU 51 50 GLN 52 51 LEU 53 52 ARG 54 53 THR 55 54 ALA 56 55 ILE 57 56 ALA 58 57 SER 59 58 ALA 60 59 GLY 61 60 HIS 62 61 GLU 63 62 VAL 64 63 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-21 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 1SB6 "Solution Structure Of A Cyanobacterial Copper Metallochaperone, Scatx1" 100.00 64 100.00 100.00 5.38e-35 PDB 2XMJ "Visualising The Metal-Binding Versatility Of Copper Trafficking Sites:atx1 Side-To-Side (Aerobic)" 100.00 64 100.00 100.00 5.38e-35 PDB 2XMK "Visualising The Metal-Binding Versatility Of Copper Trafficking Sites: Atx1 Side-To-Side (Anaerobic)" 100.00 64 100.00 100.00 5.38e-35 PDB 2XMM "Visualising The Metal-Binding Versatility Of Copper Trafficking Sites: H61y Atx1 Side-To-Side" 100.00 64 98.44 100.00 2.28e-34 PDB 2XMT "Copper Chaperone Atx1 From Synechocystis Pcc6803 (Cu1 Form)" 100.00 64 100.00 100.00 5.38e-35 PDB 2XMU "Copper Chaperone Atx1 From Synechocystis Pcc6803 (cu2 Form)" 100.00 64 100.00 100.00 5.38e-35 PDB 2XMV "Copper Chaperone Atx1 From Synechocystis Pcc6803 (Cu1, Trimeric Form, His61tyr Mutant)" 100.00 64 98.44 100.00 2.28e-34 PDB 4A46 "Crosstalk Between Cu(i) And Zn(ii) Homeostasis" 98.44 63 100.00 100.00 5.66e-34 DBJ BAA17240 "ssr2857 [Synechocystis sp. PCC 6803]" 100.00 64 100.00 100.00 5.38e-35 DBJ BAK49413 "hypothetical protein SYNGTS_0665 [Synechocystis sp. PCC 6803]" 100.00 64 100.00 100.00 5.38e-35 DBJ BAL28412 "hypothetical protein SYNGTI_0665 [Synechocystis sp. PCC 6803 substr. GT-I]" 100.00 64 100.00 100.00 5.38e-35 DBJ BAL31581 "hypothetical protein SYNPCCN_0664 [Synechocystis sp. PCC 6803 substr. PCC-N]" 100.00 64 100.00 100.00 5.38e-35 DBJ BAL34750 "hypothetical protein SYNPCCP_0664 [Synechocystis sp. PCC 6803 substr. PCC-P]" 100.00 64 100.00 100.00 5.38e-35 GB AGF50929 "hypothetical protein MYO_16710 [Synechocystis sp. PCC 6803]" 100.00 64 100.00 100.00 5.38e-35 REF NP_440560 "hypothetical protein ssr2857 [Synechocystis sp. PCC 6803]" 100.00 64 100.00 100.00 5.38e-35 REF WP_010871869 "heavy metal transporter [Synechocystis sp. PCC 6803]" 100.00 64 100.00 100.00 5.38e-35 REF YP_005382427 "hypothetical protein SYNGTI_0665 [Synechocystis sp. PCC 6803 substr. GT-I]" 100.00 64 100.00 100.00 5.38e-35 REF YP_005385596 "hypothetical protein SYNPCCP_0664 [Synechocystis sp. PCC 6803 substr. PCC-P]" 100.00 64 100.00 100.00 5.38e-35 REF YP_005408303 "hypothetical protein SYNPCCN_0664 [Synechocystis sp. PCC 6803 substr. PCC-N]" 100.00 64 100.00 100.00 5.38e-35 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $apoScAtx1 'Synechocystis sp. PCC 6803' 1148 Eubacteria . Synechocystis 'Synechocystis sp. PCC 6803' 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 $apoScAtx1 'recombinant technology' . . . . . 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 $apoScAtx1 0.7 mM [U-15N] phosphate 50 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Task processing stop_ _Details Bruker save_ save_xeasy _Saveframe_category software _Name XEASY _Version 1.3 loop_ _Task 'structure solution' stop_ _Details 'Xia, Bartles' save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details 'Gunter, Mumenthaler, Wuthrich' save_ save_AMBER _Saveframe_category software _Name AMBER _Version 5.0 loop_ _Task refinement stop_ _Details 'Pealman, Case, Caldwell, Ross, Cheatham, Ferguson,Seibel, Singh, Weiner, Kollman.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _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 'ionic strength' 50 . mM pH 7.0 . na pressure 1 . atm temperature 298 . K 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 TMS H 1 'methyl protons' ppm 0.00 external direct cylindrical external perpendicular 1.00000000 $entry_citation $entry_citation TMS N 15 'methyl protons' ppm 0.00 external indirect . . . 0.10132912 $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 '2D NOESY' '3D 15N-separated NOESY' '2D TOCSY' HNHA 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 'apo ScAtx1' _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 2 THR HA H 5.461 0.003 . 2 1 2 THR HB H 3.745 0.003 . 3 1 2 THR HG2 H 0.963 0.008 . 4 2 3 ILE N N 126.604 0.003 . 5 2 3 ILE H H 9.181 0.001 . 6 2 3 ILE HA H 4.479 0.001 . 7 2 3 ILE HB H 1.615 0.004 . 8 2 3 ILE HG2 H 0.905 0.094 . 9 2 3 ILE HG12 H 1.363 0.001 . 10 2 3 ILE HD1 H 0.777 0.081 . 11 3 4 GLN N N 123.788 0.002 . 12 3 4 GLN H H 8.387 0.002 . 13 3 4 GLN HA H 5.382 0.005 . 14 3 4 GLN HB2 H 1.770 0.001 . 15 3 4 GLN HB3 H 1.619 0.002 . 16 3 4 GLN HG2 H 2.122 0.003 . 17 3 4 GLN HG3 H 2.026 0.003 . 18 3 4 GLN NE2 N 111.899 0.005 . 19 3 4 GLN HE21 H 7.330 0.003 . 20 3 4 GLN HE22 H 6.794 0.001 . 21 4 5 LEU N N 124.727 0.002 . 22 4 5 LEU H H 8.963 0.001 . 23 4 5 LEU HA H 4.721 0.001 . 24 4 5 LEU HB2 H 1.367 0.001 . 25 4 5 LEU HB3 H 1.280 0.005 . 26 4 5 LEU HG H 0.975 0.001 . 27 4 5 LEU HD1 H 0.786 0.002 . 28 4 5 LEU HD2 H 0.575 0.001 . 29 5 6 THR N N 120.034 0.003 . 30 5 6 THR H H 9.305 0.002 . 31 5 6 THR HA H 4.725 0.001 . 32 5 6 THR HB H 3.980 0.003 . 33 5 6 THR HG2 H 1.041 0.002 . 34 6 7 VAL N N 127.230 0.001 . 35 6 7 VAL H H 8.564 0.005 . 36 6 7 VAL HA H 5.293 0.001 . 37 6 7 VAL HB H 2.009 0.002 . 38 6 7 VAL HG1 H 0.842 0.004 . 39 6 7 VAL HG2 H 0.721 0.006 . 40 7 8 PRO HA H 4.624 0.001 . 41 7 8 PRO HB2 H 2.301 0.003 . 42 7 8 PRO HB3 H 1.959 0.001 . 43 7 8 PRO HG2 H 1.898 0.004 . 44 7 8 PRO HD2 H 4.115 0.012 . 45 7 8 PRO HD3 H 3.504 0.004 . 46 8 9 THR N N 104.078 0.003 . 47 8 9 THR H H 7.186 0.007 . 48 8 9 THR HA H 4.103 0.001 . 49 8 9 THR HB H 4.067 0.001 . 50 8 9 THR HG2 H 1.197 0.002 . 51 9 10 ILE N N 121.598 0.002 . 52 9 10 ILE H H 7.524 0.002 . 53 9 10 ILE HA H 3.718 0.002 . 54 9 10 ILE HB H 1.655 0.002 . 55 9 10 ILE HG2 H 0.517 0.002 . 56 9 10 ILE HG12 H 1.441 0.004 . 57 9 10 ILE HG13 H 0.557 0.001 . 58 9 10 ILE HD1 H 0.439 0.001 . 59 10 11 ALA N N 120.034 0.001 . 60 10 11 ALA H H 7.210 0.002 . 61 10 11 ALA HA H 3.329 0.009 . 62 10 11 ALA HB H 1.373 0.002 . 63 11 12 CYS N N 112.838 0.002 . 64 11 12 CYS H H 8.129 0.002 . 65 11 12 CYS HA H 4.270 0.003 . 66 11 12 CYS HB2 H 2.748 0.005 . 67 11 12 CYS HB3 H 2.648 0.005 . 68 12 13 GLU N N 121.911 0.003 . 69 12 13 GLU H H 8.125 0.003 . 70 12 13 GLU HA H 4.700 0.001 . 71 12 13 GLU HB2 H 1.961 0.004 . 72 12 13 GLU HG2 H 2.275 0.003 . 73 13 14 ALA N N 115.654 0.003 . 74 13 14 ALA H H 7.512 0.002 . 75 13 14 ALA HA H 4.912 0.002 . 76 13 14 ALA HB H 1.331 0.002 . 77 14 15 CYS N N 121.598 0.004 . 78 14 15 CYS H H 7.859 0.001 . 79 14 15 CYS HA H 4.233 0.002 . 80 14 15 CYS HB2 H 3.324 0.005 . 81 14 15 CYS HB3 H 2.741 0.004 . 82 15 16 ALA N N 120.347 0.006 . 83 15 16 ALA H H 7.488 0.002 . 84 15 16 ALA HA H 3.631 0.002 . 85 15 16 ALA HB H 1.381 0.001 . 86 16 17 GLU N N 120.660 0.002 . 87 16 17 GLU H H 8.239 0.002 . 88 16 17 GLU HA H 3.951 0.002 . 89 16 17 GLU HB2 H 2.103 0.001 . 90 16 17 GLU HB3 H 2.034 0.001 . 91 16 17 GLU HG2 H 2.320 0.004 . 92 16 17 GLU HG3 H 2.163 0.001 . 93 17 18 ALA N N 122.224 0.002 . 94 17 18 ALA H H 7.864 0.003 . 95 17 18 ALA HA H 4.077 0.006 . 96 17 18 ALA HB H 1.602 0.002 . 97 18 19 VAL N N 117.844 0.003 . 98 18 19 VAL H H 8.029 0.002 . 99 18 19 VAL HA H 3.303 0.002 . 100 18 19 VAL HB H 1.825 0.004 . 101 18 19 VAL HG1 H 0.614 0.001 . 102 18 19 VAL HG2 H 0.497 0.002 . 103 19 20 THR N N 116.592 0.002 . 104 19 20 THR H H 7.820 0.003 . 105 19 20 THR HA H 3.419 0.001 . 106 19 20 THR HB H 4.226 0.004 . 107 19 20 THR HG2 H 0.995 0.004 . 108 19 20 THR HG1 H 4.561 0.001 . 109 20 21 LYS N N 120.034 0.002 . 110 20 21 LYS H H 8.338 0.002 . 111 20 21 LYS HA H 3.885 0.001 . 112 20 21 LYS HB2 H 1.753 0.006 . 113 20 21 LYS HG2 H 1.596 0.002 . 114 20 21 LYS HG3 H 1.355 0.003 . 115 20 21 LYS HD2 H 1.492 0.001 . 116 21 22 ALA N N 120.034 0.002 . 117 21 22 ALA H H 7.639 0.002 . 118 21 22 ALA HA H 3.993 0.001 . 119 21 22 ALA HB H 1.342 0.002 . 120 22 23 VAL N N 116.280 0.002 . 121 22 23 VAL H H 7.574 0.003 . 122 22 23 VAL HA H 3.251 0.004 . 123 22 23 VAL HB H 1.956 0.002 . 124 22 23 VAL HG1 H 0.797 0.001 . 125 22 23 VAL HG2 H 0.598 0.002 . 126 23 24 GLN N N 117.531 0.002 . 127 23 24 GLN H H 8.374 0.001 . 128 23 24 GLN HA H 4.314 0.001 . 129 23 24 GLN HB2 H 2.004 0.002 . 130 23 24 GLN HB3 H 1.875 0.003 . 131 23 24 GLN HG2 H 2.387 0.001 . 132 23 24 GLN HG3 H 2.251 0.003 . 133 23 24 GLN NE2 N 108.458 0.003 . 134 23 24 GLN HE21 H 7.213 0.003 . 135 23 24 GLN HE22 H 6.587 0.003 . 136 24 25 ASN N N 116.280 0.003 . 137 24 25 ASN H H 8.002 0.001 . 138 24 25 ASN HA H 4.339 0.003 . 139 24 25 ASN HB2 H 2.780 0.006 . 140 24 25 ASN HB3 H 2.720 0.002 . 141 24 25 ASN ND2 N 111.900 0.004 . 142 24 25 ASN HD21 H 7.552 0.004 . 143 24 25 ASN HD22 H 6.683 0.001 . 144 25 26 GLU N N 115.967 0.004 . 145 25 26 GLU H H 7.156 0.003 . 146 25 26 GLU HA H 4.291 0.001 . 147 25 26 GLU HB2 H 2.051 0.001 . 148 25 26 GLU HB3 H 1.772 0.004 . 149 25 26 GLU HG2 H 2.205 0.004 . 150 25 26 GLU HG3 H 2.161 0.006 . 151 26 27 ASP N N 117.531 0.004 . 152 26 27 ASP H H 7.727 0.001 . 153 26 27 ASP HA H 4.574 0.007 . 154 26 27 ASP HB2 H 2.429 0.001 . 155 27 28 ALA N N 127.229 0.001 . 156 27 28 ALA H H 8.702 0.002 . 157 27 28 ALA HA H 4.255 0.001 . 158 27 28 ALA HB H 1.380 0.004 . 159 28 29 GLN N N 112.838 0.002 . 160 28 29 GLN H H 7.893 0.001 . 161 28 29 GLN HA H 4.265 0.002 . 162 28 29 GLN HB2 H 2.235 0.003 . 163 28 29 GLN HB3 H 2.017 0.003 . 164 28 29 GLN HG2 H 2.397 0.010 . 165 28 29 GLN HG3 H 2.272 0.005 . 166 28 29 GLN NE2 N 111.899 0.002 . 167 28 29 GLN HE21 H 7.528 0.002 . 168 28 29 GLN HE22 H 6.742 0.003 . 169 29 30 ALA N N 123.162 0.003 . 170 29 30 ALA H H 7.640 0.002 . 171 29 30 ALA HA H 4.467 0.002 . 172 29 30 ALA HB H 1.232 0.001 . 173 30 31 THR N N 115.028 0.003 . 174 30 31 THR H H 8.589 0.004 . 175 30 31 THR HA H 4.535 0.005 . 176 30 31 THR HB H 3.997 0.006 . 177 30 31 THR HG2 H 1.092 0.002 . 178 31 32 VAL N N 124.414 0.003 . 179 31 32 VAL H H 8.749 0.001 . 180 31 32 VAL HA H 4.559 0.012 . 181 31 32 VAL HB H 1.899 0.003 . 182 31 32 VAL HG1 H 0.744 0.002 . 183 31 32 VAL HG2 H 0.538 0.001 . 184 32 33 GLN N N 126.917 0.003 . 185 32 33 GLN H H 8.858 0.001 . 186 32 33 GLN HA H 4.640 0.001 . 187 32 33 GLN HB2 H 1.988 0.001 . 188 32 33 GLN HB3 H 1.831 0.003 . 189 32 33 GLN HG2 H 2.182 0.002 . 190 32 33 GLN NE2 N 111.274 0.003 . 191 32 33 GLN HE21 H 7.415 0.002 . 192 32 33 GLN HE22 H 6.674 0.002 . 193 33 34 VAL N N 124.414 0.002 . 194 33 34 VAL H H 8.944 0.001 . 195 33 34 VAL HA H 4.331 0.003 . 196 33 34 VAL HB H 1.878 0.002 . 197 33 34 VAL HG1 H 0.687 0.002 . 198 33 34 VAL HG2 H 0.551 0.003 . 199 34 35 ASP N N 127.542 0.002 . 200 34 35 ASP H H 8.346 0.002 . 201 34 35 ASP HA H 4.845 0.002 . 202 34 35 ASP HB2 H 2.995 0.004 . 203 34 35 ASP HB3 H 2.348 0.001 . 204 35 36 LEU N N 125.039 0.002 . 205 35 36 LEU H H 8.825 0.002 . 206 35 36 LEU HA H 3.639 0.002 . 207 35 36 LEU HB2 H 1.617 0.001 . 208 35 36 LEU HB3 H 1.414 0.003 . 209 35 36 LEU HG H 1.500 0.001 . 210 35 36 LEU HD1 H 0.697 0.002 . 211 35 36 LEU HD2 H 0.477 0.007 . 212 36 37 THR N N 113.151 0.002 . 213 36 37 THR H H 8.373 0.001 . 214 36 37 THR HA H 4.002 0.004 . 215 36 37 THR HB H 4.186 0.002 . 216 36 37 THR HG2 H 1.130 0.003 . 217 37 38 SER N N 115.028 0.002 . 218 37 38 SER H H 7.709 0.002 . 219 37 38 SER HA H 4.267 0.012 . 220 37 38 SER HB2 H 3.806 0.001 . 221 37 38 SER HB3 H 3.665 0.001 . 222 38 39 LYS N N 115.966 0.002 . 223 38 39 LYS H H 7.890 0.001 . 224 38 39 LYS HA H 3.486 0.001 . 225 38 39 LYS HB2 H 2.024 0.012 . 226 38 39 LYS HG2 H 1.230 0.001 . 227 38 39 LYS HG3 H 1.141 0.003 . 228 38 39 LYS HD2 H 1.515 0.004 . 229 39 40 LYS N N 115.654 0.002 . 230 39 40 LYS H H 7.410 0.002 . 231 39 40 LYS HA H 4.764 0.002 . 232 39 40 LYS HB2 H 1.330 0.004 . 233 39 40 LYS HG2 H 1.224 0.004 . 234 39 40 LYS HG3 H 1.178 0.007 . 235 39 40 LYS HD2 H 1.600 0.003 . 236 40 41 VAL N N 126.291 0.004 . 237 40 41 VAL H H 9.487 0.002 . 238 40 41 VAL HA H 4.678 0.004 . 239 40 41 VAL HB H 1.801 0.001 . 240 40 41 VAL HG1 H 0.713 0.001 . 241 40 41 VAL HG2 H 0.609 0.005 . 242 41 42 THR N N 124.414 0.002 . 243 41 42 THR H H 9.233 0.001 . 244 41 42 THR HA H 4.862 0.002 . 245 41 42 THR HB H 3.912 0.001 . 246 41 42 THR HG2 H 0.974 0.001 . 247 42 43 ILE N N 128.481 0.002 . 248 42 43 ILE H H 9.348 0.001 . 249 42 43 ILE HA H 4.991 0.001 . 250 42 43 ILE HB H 1.578 0.002 . 251 42 43 ILE HG2 H 0.809 0.002 . 252 42 43 ILE HG12 H 1.495 0.002 . 253 42 43 ILE HD1 H 0.703 0.014 . 254 43 44 THR N N 125.040 0.002 . 255 43 44 THR H H 8.751 0.001 . 256 43 44 THR HA H 5.167 0.002 . 257 43 44 THR HB H 3.996 0.003 . 258 43 44 THR HG2 H 1.034 0.004 . 259 44 45 SER N N 119.095 0.003 . 260 44 45 SER H H 8.487 0.002 . 261 44 45 SER HA H 4.683 0.005 . 262 44 45 SER HB2 H 3.894 0.002 . 263 44 45 SER HB3 H 3.327 0.002 . 264 44 45 SER HG H 6.849 0.002 . 265 45 46 ALA N N 125.352 0.003 . 266 45 46 ALA H H 8.497 0.001 . 267 45 46 ALA HA H 4.343 0.003 . 268 45 46 ALA HB H 1.295 0.003 . 269 46 47 LEU N N 119.721 0.003 . 270 46 47 LEU H H 8.580 0.003 . 271 46 47 LEU HA H 4.134 0.003 . 272 46 47 LEU HB2 H 1.619 0.002 . 273 46 47 LEU HB3 H 1.292 0.002 . 274 46 47 LEU HG H 1.562 0.006 . 275 46 47 LEU HD1 H 0.722 0.004 . 276 46 47 LEU HD2 H 0.698 0.007 . 277 47 48 GLY N N 104.078 0.002 . 278 47 48 GLY H H 8.046 0.004 . 279 47 48 GLY HA2 H 4.206 0.002 . 280 47 48 GLY HA3 H 3.785 0.001 . 281 48 49 GLU N N 119.721 0.001 . 282 48 49 GLU H H 8.640 0.001 . 283 48 49 GLU HA H 3.592 0.002 . 284 48 49 GLU HB2 H 2.070 0.005 . 285 48 49 GLU HB3 H 1.875 0.001 . 286 48 49 GLU HG2 H 2.105 0.005 . 287 49 50 GLU N N 117.531 0.001 . 288 49 50 GLU H H 8.916 0.002 . 289 49 50 GLU HA H 3.878 0.001 . 290 49 50 GLU HB2 H 1.967 0.001 . 291 49 50 GLU HB3 H 1.891 0.004 . 292 49 50 GLU HG2 H 2.211 0.001 . 293 49 50 GLU HG3 H 2.070 0.001 . 294 50 51 GLN N N 118.470 0.002 . 295 50 51 GLN H H 7.629 0.001 . 296 50 51 GLN HA H 3.998 0.001 . 297 50 51 GLN HB2 H 2.253 0.002 . 298 50 51 GLN HB3 H 1.879 0.001 . 299 50 51 GLN HG2 H 2.387 0.002 . 300 50 51 GLN NE2 N 112.838 0.002 . 301 50 51 GLN HE21 H 7.883 0.003 . 302 50 51 GLN HE22 H 6.889 0.001 . 303 51 52 LEU N N 120.347 0.001 . 304 51 52 LEU H H 7.983 0.001 . 305 51 52 LEU HA H 3.865 0.001 . 306 51 52 LEU HB2 H 1.899 0.001 . 307 51 52 LEU HB3 H 0.991 0.002 . 308 51 52 LEU HG H 1.638 0.002 . 309 51 52 LEU HD1 H 0.757 0.002 . 310 51 52 LEU HD2 H 0.666 0.001 . 311 52 53 ARG N N 117.844 0.001 . 312 52 53 ARG H H 8.598 0.002 . 313 52 53 ARG HA H 3.637 0.001 . 314 52 53 ARG HB2 H 1.826 0.002 . 315 52 53 ARG HB3 H 1.756 0.003 . 316 52 53 ARG HG2 H 1.355 0.003 . 317 52 53 ARG HD2 H 3.146 0.002 . 318 52 53 ARG HD3 H 3.053 0.007 . 319 53 54 THR N N 115.967 0.002 . 320 53 54 THR H H 7.992 0.001 . 321 53 54 THR HA H 3.865 0.002 . 322 53 54 THR HB H 4.141 0.001 . 323 53 54 THR HG2 H 1.166 0.002 . 324 54 55 ALA N N 125.040 0.002 . 325 54 55 ALA H H 7.926 0.001 . 326 54 55 ALA HA H 4.101 0.002 . 327 54 55 ALA HB H 1.296 0.002 . 328 55 56 ILE N N 118.469 0.003 . 329 55 56 ILE H H 8.041 0.001 . 330 55 56 ILE HA H 3.303 0.002 . 331 55 56 ILE HB H 1.602 0.002 . 332 55 56 ILE HG2 H 0.640 0.004 . 333 55 56 ILE HG12 H 0.875 0.003 . 334 55 56 ILE HD1 H 0.459 0.002 . 335 56 57 ALA N N 121.911 0.003 . 336 56 57 ALA H H 8.040 0.001 . 337 56 57 ALA HA H 4.755 0.006 . 338 56 57 ALA HB H 1.476 0.005 . 339 57 58 SER N N 115.967 0.003 . 340 57 58 SER H H 8.273 0.004 . 341 57 58 SER HA H 4.217 0.004 . 342 57 58 SER HB2 H 4.006 0.002 . 343 57 58 SER HB3 H 3.968 0.003 . 344 58 59 ALA N N 122.850 0.003 . 345 58 59 ALA H H 7.358 0.003 . 346 58 59 ALA HA H 4.473 0.003 . 347 58 59 ALA HB H 1.464 0.003 . 348 59 60 GLY N N 105.017 0.003 . 349 59 60 GLY H H 7.983 0.002 . 350 59 60 GLY HA2 H 3.961 0.001 . 351 59 60 GLY HA3 H 3.582 0.005 . 352 60 61 HIS N N 118.156 0.003 . 353 60 61 HIS H H 6.969 0.001 . 354 60 61 HIS HA H 4.414 0.004 . 355 60 61 HIS HB2 H 2.504 0.001 . 356 60 61 HIS HB3 H 2.311 0.001 . 357 60 61 HIS HD2 H 6.346 0.003 . 358 60 61 HIS HE1 H 7.668 0.003 . 359 61 62 GLU N N 120.660 0.003 . 360 61 62 GLU H H 8.041 0.003 . 361 61 62 GLU HA H 4.421 0.006 . 362 61 62 GLU HB2 H 1.893 0.002 . 363 61 62 GLU HB3 H 1.725 0.002 . 364 61 62 GLU HG2 H 2.119 0.004 . 365 61 62 GLU HG3 H 2.075 0.001 . 366 62 63 VAL N N 119.721 0.002 . 367 62 63 VAL H H 8.026 0.002 . 368 62 63 VAL HA H 4.573 0.003 . 369 62 63 VAL HB H 1.918 0.003 . 370 62 63 VAL HG1 H 1.045 0.002 . 371 62 63 VAL HG2 H 0.860 0.004 . 372 63 64 GLU N N 132.548 0.002 . 373 63 64 GLU H H 8.489 0.002 . 374 63 64 GLU HA H 3.977 0.004 . 375 63 64 GLU HB2 H 1.947 0.001 . 376 63 64 GLU HB3 H 1.737 0.002 . 377 63 64 GLU HG2 H 2.095 0.002 . stop_ save_