data_6022 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Second Metal Binding Domain of the Menkes ATPase ; _BMRB_accession_number 6022 _BMRB_flat_file_name bmr6022.str _Entry_type original _Submission_date 2003-11-27 _Accession_date 2003-12-01 _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 Jones C. E. . 2 Daly N. L. . 3 Cobine P. A. . 4 Craik D. J. . 5 Dameron C. T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 419 "15N chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-02-13 original author . stop_ _Original_release_date 2004-02-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and Metal Binding Studies of the Second Copper Binding Domain of the Menkes ATPase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14572476 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jones C. E. . 2 Daly N. L. . 3 Cobine P. A. . 4 Craik D. J. . 5 Dameron C. T. . stop_ _Journal_abbreviation 'J. Struct. Biol.' _Journal_volume 143 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 209 _Page_last 218 _Year 2003 _Details . loop_ _Keyword 'METAL BINDING PROTEIN' stop_ save_ ################################## # Molecular system description # ################################## save_system_MNKr2 _Saveframe_category molecular_system _Mol_system_name 'Copper-transporting ATPase 1' _Abbreviation_common MNKr2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Menkes ATPase subdomian2' $MNKr2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'Copper Transporter' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MNKr2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Menkes ATPase subdomain2' _Abbreviation_common MNKr2 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 84 _Mol_residue_sequence ; GSMAQAGEVVLKMKVEGMTC HSCTSTIEGKIGKLQGVQRI KVSLDNQEATIVYQPHLISV EEMKKQIEAMGFPAFVKKQP KYLK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 MET 4 ALA 5 GLN 6 ALA 7 GLY 8 GLU 9 VAL 10 VAL 11 LEU 12 LYS 13 MET 14 LYS 15 VAL 16 GLU 17 GLY 18 MET 19 THR 20 CYS 21 HIS 22 SER 23 CYS 24 THR 25 SER 26 THR 27 ILE 28 GLU 29 GLY 30 LYS 31 ILE 32 GLY 33 LYS 34 LEU 35 GLN 36 GLY 37 VAL 38 GLN 39 ARG 40 ILE 41 LYS 42 VAL 43 SER 44 LEU 45 ASP 46 ASN 47 GLN 48 GLU 49 ALA 50 THR 51 ILE 52 VAL 53 TYR 54 GLN 55 PRO 56 HIS 57 LEU 58 ILE 59 SER 60 VAL 61 GLU 62 GLU 63 MET 64 LYS 65 LYS 66 GLN 67 ILE 68 GLU 69 ALA 70 MET 71 GLY 72 PHE 73 PRO 74 ALA 75 PHE 76 VAL 77 LYS 78 LYS 79 GLN 80 PRO 81 LYS 82 TYR 83 LEU 84 LYS 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 6129 ATPase 85.71 76 100.00 100.00 3.00e-43 BMRB 6130 ATPase 85.71 76 100.00 100.00 3.00e-43 PDB 1Q8L "Second Metal Binding Domain Of The Menkes Atpase" 100.00 84 100.00 100.00 9.71e-53 PDB 1S6O "Solution Structure And Backbone Dynamics Of The Apo-Form Of The Second Metal-Binding Domain Of The Menkes Protein Atp7a" 85.71 76 100.00 100.00 3.00e-43 PDB 1S6U "Solution Structure And Backbone Dynamics Of The Cu(I) Form Of The Second Metal-Binding Domain Of The Menkes Protein Atp7a" 85.71 76 100.00 100.00 3.00e-43 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MNKr2 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 $MNKr2 '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 $MNKr2 0.5 mM [U-15N] 'potassium phosphate' 20 mM . 'sodium chloride' 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 $MNKr2 0.5 mM '[U-90% 15N]' 'potassium phosphate' 20 mM . 'sodium chloride' 10 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.851 loop_ _Task refinement stop_ _Details 'Brugner A. T' save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details 'Guntert, P' save_ save_XEASY _Saveframe_category software _Name XEASY _Version 3.2 loop_ _Task 'data analysis' stop_ _Details 'Bartels, C' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_3D_15N-separated_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_3D_15N-seperated_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-seperated TOCSY' _Sample_label . 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 '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-seperated TOCSY' _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' 30 . mM pH 6.5 0.2 n/a pressure 1 . atm temperature 298 1 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Menkes ATPase subdomian2' _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 . 4 ALA H H 8.35 0.01 1 2 . 4 ALA HA H 4.31 0.01 1 3 . 4 ALA HB H 1.39 0.01 1 4 . 4 ALA N N 123.1 0.01 1 5 . 5 GLN H H 8.38 0.01 1 6 . 5 GLN HA H 4.40 0.01 1 7 . 5 GLN HB2 H 2.18 0.01 1 8 . 5 GLN HB3 H 2.18 0.01 1 9 . 5 GLN N N 119.6 0.01 1 10 . 7 GLY H H 8.48 0.01 1 11 . 7 GLY HA2 H 4.03 0.01 1 12 . 7 GLY HA3 H 3.95 0.01 1 13 . 7 GLY N N 106.7 0.01 1 14 . 8 GLU H H 7.99 0.01 1 15 . 8 GLU HA H 4.65 0.01 1 16 . 8 GLU HB2 H 1.82 0.01 1 17 . 8 GLU HB3 H 1.90 0.01 1 18 . 8 GLU HG2 H 2.06 0.01 1 19 . 8 GLU HG3 H 2.06 0.01 1 20 . 8 GLU N N 116.4 0.01 1 21 . 9 VAL H H 8.66 0.01 1 22 . 9 VAL HA H 4.31 0.01 1 23 . 9 VAL HB H 1.44 0.01 1 24 . 9 VAL HG1 H 0.63 0.01 2 25 . 9 VAL HG2 H 0.86 0.01 2 26 . 9 VAL N N 120.5 0.01 1 27 . 10 VAL H H 8.30 0.01 1 28 . 10 VAL HA H 5.01 0.01 1 29 . 10 VAL HB H 2.00 0.01 1 30 . 10 VAL HG1 H 1.00 0.01 2 31 . 10 VAL HG2 H 0.88 0.01 2 32 . 10 VAL N N 121.1 0.01 1 33 . 11 LEU H H 9.83 0.01 1 34 . 11 LEU HA H 4.86 0.01 1 35 . 11 LEU HB2 H 1.79 0.01 1 36 . 11 LEU HB3 H 1.79 0.01 1 37 . 11 LEU HG H 1.91 0.01 1 38 . 11 LEU HD1 H 0.89 0.01 1 39 . 11 LEU HD2 H 0.99 0.01 1 40 . 11 LEU N N 130.0 0.01 1 41 . 12 LYS H H 8.80 0.01 1 42 . 12 LYS HA H 5.56 0.01 1 43 . 12 LYS HB2 H 1.84 0.01 1 44 . 12 LYS HB3 H 1.84 0.01 1 45 . 12 LYS HG2 H 1.50 0.01 1 46 . 12 LYS HG3 H 1.50 0.01 1 47 . 12 LYS HD2 H 1.61 0.01 1 48 . 12 LYS HD3 H 1.61 0.01 1 49 . 12 LYS HE2 H 2.10 0.01 1 50 . 12 LYS HE3 H 2.10 0.01 1 51 . 12 LYS N N 122.0 0.01 1 52 . 13 MET H H 9.04 0.01 1 53 . 13 MET HA H 5.19 0.01 1 54 . 13 MET HB2 H 1.59 0.01 1 55 . 13 MET HB3 H 1.99 0.01 1 56 . 13 MET HG2 H 2.40 0.01 1 57 . 13 MET HG3 H 2.40 0.01 1 58 . 13 MET HE H 1.46 0.01 1 59 . 13 MET N N 117.9 0.01 1 60 . 14 LYS H H 9.36 0.01 1 61 . 14 LYS HA H 4.98 0.01 1 62 . 14 LYS HB2 H 1.72 0.01 1 63 . 14 LYS HB3 H 1.89 0.01 1 64 . 14 LYS HG2 H 1.46 0.01 1 65 . 14 LYS HG3 H 1.46 0.01 1 66 . 14 LYS HD2 H 1.86 0.01 1 67 . 14 LYS HD3 H 1.86 0.01 1 68 . 14 LYS HE2 H 2.95 0.01 1 69 . 14 LYS HE3 H 2.95 0.01 1 70 . 14 LYS N N 124.7 0.01 1 71 . 15 VAL H H 8.04 0.01 1 72 . 15 VAL HA H 4.87 0.01 1 73 . 15 VAL HB H 1.61 0.01 1 74 . 15 VAL HG1 H 0.80 0.01 2 75 . 15 VAL HG2 H 0.77 0.01 2 76 . 15 VAL N N 124.4 0.01 1 77 . 16 GLU H H 9.16 0.01 1 78 . 16 GLU HA H 4.68 0.01 1 79 . 16 GLU HB2 H 2.03 0.01 1 80 . 16 GLU HB3 H 2.03 0.01 1 81 . 16 GLU HG2 H 2.26 0.01 1 82 . 16 GLU HG3 H 2.40 0.01 1 83 . 16 GLU N N 124.5 0.01 1 84 . 17 GLY H H 8.34 0.01 1 85 . 17 GLY HA2 H 4.52 0.01 1 86 . 17 GLY HA3 H 3.81 0.01 1 87 . 17 GLY N N 100.8 0.01 1 88 . 18 MET H H 9.00 0.01 1 89 . 18 MET HA H 4.81 0.01 1 90 . 18 MET HB2 H 2.14 0.01 1 91 . 18 MET HB3 H 2.14 0.01 1 92 . 18 MET HG2 H 2.51 0.01 1 93 . 18 MET HG3 H 2.51 0.01 1 94 . 18 MET HE H 1.44 0.01 1 95 . 18 MET N N 122.6 0.01 1 96 . 19 THR HG2 H 1.50 0.01 5 97 . 20 CYS H H 8.31 0.01 1 98 . 20 CYS HA H 4.30 0.01 1 99 . 20 CYS N N 111.5 0.01 2 100 . 21 HIS H H 7.80 0.01 1 101 . 21 HIS HA H 4.46 0.01 1 102 . 21 HIS N N 122.8 0.01 1 103 . 22 SER H H 8.26 0.01 1 104 . 22 SER HA H 4.85 0.01 1 105 . 22 SER HB2 H 4.00 0.01 1 106 . 22 SER HB3 H 4.00 0.01 1 107 . 22 SER N N 113.9 0.01 1 108 . 23 CYS H H 8.00 0.01 1 109 . 23 CYS HA H 4.18 0.01 1 110 . 23 CYS HB2 H 2.86 0.01 1 111 . 23 CYS HB3 H 3.22 0.01 1 112 . 23 CYS N N 124.5 0.01 1 113 . 24 THR H H 7.44 0.01 1 114 . 24 THR HA H 4.39 0.01 1 115 . 24 THR HB H 3.69 0.01 1 116 . 24 THR HG2 H 1.31 0.01 1 117 . 24 THR N N 106.2 0.01 1 118 . 25 SER H H 7.65 0.01 1 119 . 25 SER HA H 4.34 0.01 1 120 . 25 SER HB2 H 4.02 0.01 1 121 . 25 SER HB3 H 4.02 0.01 1 122 . 26 THR H H 8.25 0.01 1 123 . 26 THR HA H 4.46 0.01 1 124 . 26 THR HB H 4.01 0.01 1 125 . 26 THR HG2 H 1.45 0.01 1 126 . 26 THR N N 119.7 0.01 1 127 . 27 ILE H H 7.80 0.01 1 128 . 27 ILE HA H 3.62 0.01 1 129 . 27 ILE HB H 1.64 0.01 1 130 . 27 ILE HG12 H 1.76 0.01 1 131 . 27 ILE HG13 H 0.80 0.01 1 132 . 27 ILE HG2 H 0.71 0.01 1 133 . 27 ILE HD1 H 0.09 0.01 1 134 . 27 ILE N N 119.7 0.01 1 135 . 28 GLU H H 8.45 0.01 1 136 . 28 GLU HA H 3.74 0.01 1 137 . 28 GLU HB2 H 2.02 0.01 1 138 . 28 GLU HB3 H 2.14 0.01 1 139 . 28 GLU HG2 H 2.18 0.01 1 140 . 28 GLU HG3 H 2.64 0.01 1 141 . 28 GLU N N 115.3 0.01 1 142 . 29 GLY H H 8.46 0.01 1 143 . 29 GLY HA2 H 3.86 0.01 1 144 . 29 GLY HA3 H 3.95 0.01 1 145 . 29 GLY N N 103.9 0.01 1 146 . 30 LYS H H 7.55 0.01 1 147 . 30 LYS HA H 4.31 0.01 1 148 . 30 LYS HB2 H 1.91 0.01 1 149 . 30 LYS HB3 H 2.00 0.01 1 150 . 30 LYS HG2 H 1.54 0.01 1 151 . 30 LYS HG3 H 1.54 0.01 1 152 . 30 LYS N N 117.0 0.01 1 153 . 31 ILE H H 8.49 0.01 1 154 . 31 ILE HA H 3.88 0.01 1 155 . 31 ILE HB H 2.14 0.01 1 156 . 31 ILE HG12 H 1.51 0.01 1 157 . 31 ILE HG13 H 1.92 0.01 1 158 . 31 ILE HG2 H 0.83 0.01 1 159 . 31 ILE HD1 H 1.12 0.01 1 160 . 31 ILE N N 115.3 0.01 1 161 . 32 GLY H H 7.90 0.01 1 162 . 32 GLY HA2 H 3.84 0.01 1 163 . 32 GLY HA3 H 3.92 0.01 1 164 . 32 GLY N N 100.9 0.01 1 165 . 33 LYS H H 6.74 0.01 1 166 . 33 LYS HA H 4.49 0.01 1 167 . 33 LYS HB2 H 1.82 0.01 1 168 . 33 LYS HB3 H 2.10 0.01 1 169 . 33 LYS HG2 H 1.56 0.01 1 170 . 33 LYS HG3 H 1.56 0.01 1 171 . 33 LYS HD2 H 1.69 0.01 1 172 . 33 LYS HD3 H 1.69 0.01 1 173 . 33 LYS N N 113.0 0.01 1 174 . 34 LEU H H 7.54 0.01 1 175 . 34 LEU HA H 4.29 0.01 1 176 . 34 LEU HB2 H 1.98 0.01 1 177 . 34 LEU HB3 H 1.35 0.01 1 178 . 34 LEU HG H 2.07 0.01 1 179 . 34 LEU HD1 H 0.90 0.01 1 180 . 34 LEU HD2 H 0.90 0.01 1 181 . 34 LEU N N 119.1 0.01 1 182 . 35 GLN H H 8.74 0.01 1 183 . 35 GLN HA H 4.11 0.01 1 184 . 35 GLN HB2 H 2.12 0.01 1 185 . 35 GLN HB3 H 2.12 0.01 1 186 . 35 GLN HG2 H 2.37 0.01 1 187 . 35 GLN HG3 H 2.47 0.01 1 188 . 35 GLN N N 122.4 0.01 1 189 . 36 GLY H H 8.71 0.01 1 190 . 36 GLY HA2 H 4.41 0.01 1 191 . 36 GLY HA3 H 3.67 0.01 1 192 . 36 GLY N N 108.4 0.01 1 193 . 37 VAL H H 7.81 0.01 1 194 . 37 VAL HA H 4.05 0.01 1 195 . 37 VAL HB H 2.38 0.01 1 196 . 37 VAL HG1 H 0.79 0.01 2 197 . 37 VAL HG2 H 0.92 0.01 2 198 . 37 VAL N N 118.6 0.01 1 199 . 38 GLN H H 9.28 0.01 1 200 . 38 GLN HA H 4.46 0.01 1 201 . 38 GLN HB2 H 1.77 0.01 1 202 . 38 GLN HB3 H 2.14 0.01 1 203 . 38 GLN HG2 H 2.18 0.01 1 204 . 38 GLN HG3 H 2.44 0.01 1 205 . 38 GLN HE21 H 6.86 0.01 1 206 . 38 GLN HE22 H 7.41 0.01 1 207 . 38 GLN N N 125.8 0.01 1 208 . 39 ARG H H 7.87 0.01 1 209 . 39 ARG HA H 4.68 0.01 1 210 . 39 ARG HB2 H 1.80 0.01 1 211 . 39 ARG HB3 H 1.97 0.01 1 212 . 39 ARG HG2 H 1.56 0.01 1 213 . 39 ARG HG3 H 1.56 0.01 1 214 . 39 ARG HD2 H 2.98 0.01 1 215 . 39 ARG HD3 H 3.14 0.01 1 216 . 39 ARG HE H 7.20 0.01 1 217 . 39 ARG HH21 H 6.86 0.01 1 218 . 39 ARG HH22 H 6.86 0.01 1 219 . 39 ARG N N 113.2 0.01 1 220 . 40 ILE H H 8.69 0.01 1 221 . 40 ILE HA H 5.33 0.01 1 222 . 40 ILE HB H 1.84 0.01 1 223 . 40 ILE HG12 H 1.48 0.01 1 224 . 40 ILE HG13 H 1.76 0.01 1 225 . 40 ILE HG2 H 1.00 0.01 1 226 . 40 ILE HD1 H 0.99 0.01 1 227 . 40 ILE N N 117.4 0.01 1 228 . 41 LYS H H 8.45 0.01 1 229 . 41 LYS HA H 4.84 0.01 1 230 . 41 LYS HB2 H 1.81 0.01 1 231 . 41 LYS HB3 H 1.81 0.01 1 232 . 41 LYS HG2 H 1.47 0.01 1 233 . 41 LYS HG3 H 1.47 0.01 1 234 . 41 LYS HD2 H 1.70 0.01 1 235 . 41 LYS HD3 H 1.70 0.01 1 236 . 41 LYS N N 124.5 0.01 1 237 . 42 VAL H H 10.41 0.01 1 238 . 42 VAL HA H 4.69 0.01 1 239 . 42 VAL HB H 1.99 0.01 1 240 . 42 VAL HG1 H 0.72 0.01 2 241 . 42 VAL HG2 H 0.84 0.01 2 242 . 42 VAL N N 127.7 0.01 1 243 . 43 SER H H 8.89 0.01 1 244 . 43 SER HA H 4.89 0.01 1 245 . 43 SER HB2 H 3.95 0.01 1 246 . 43 SER HB3 H 3.98 0.01 1 247 . 43 SER N N 118.6 0.01 1 248 . 44 LEU H H 9.16 0.01 1 249 . 44 LEU HA H 4.00 0.01 1 250 . 44 LEU HB2 H 1.80 0.01 1 251 . 44 LEU HB3 H 1.80 0.01 1 252 . 44 LEU HG H 1.32 0.01 1 253 . 44 LEU HD1 H 0.66 0.01 4 254 . 44 LEU HD2 H 0.66 0.01 4 255 . 45 ASP HA H 4.31 0.01 1 256 . 45 ASP HB2 H 1.75 0.01 1 257 . 45 ASP HB3 H 1.75 0.01 1 258 . 46 ASN H H 8.48 0.01 1 259 . 46 ASN HA H 4.87 0.01 1 260 . 46 ASN HB2 H 2.46 0.01 1 261 . 46 ASN HB3 H 2.69 0.01 1 262 . 46 ASN N N 118.6 0.01 1 263 . 47 GLN H H 7.72 0.01 1 264 . 47 GLN HA H 3.67 0.01 1 265 . 47 GLN HB2 H 2.34 0.01 1 266 . 47 GLN HB3 H 1.85 0.01 1 267 . 47 GLN HG2 H 2.48 0.01 1 268 . 47 GLN HG3 H 2.48 0.01 1 269 . 47 GLN HE21 H 7.61 0.01 1 270 . 47 GLN HE22 H 6.92 0.01 1 271 . 47 GLN N N 115.5 0.01 1 272 . 48 GLU H H 7.75 0.01 1 273 . 48 GLU HA H 5.56 0.01 1 274 . 48 GLU HB2 H 1.80 0.01 1 275 . 48 GLU HB3 H 1.90 0.01 1 276 . 48 GLU HG2 H 2.16 0.01 1 277 . 48 GLU HG3 H 2.48 0.01 1 278 . 48 GLU N N 113.2 0.01 1 279 . 49 ALA H H 9.55 0.01 1 280 . 49 ALA HA H 5.30 0.01 1 281 . 49 ALA HB H 1.17 0.01 1 282 . 49 ALA N N 125.2 0.01 1 283 . 50 THR H H 9.08 0.01 1 284 . 50 THR HA H 4.98 0.01 1 285 . 50 THR HB H 4.05 0.01 1 286 . 50 THR HG2 H 1.12 0.01 1 287 . 50 THR N N 118.1 0.01 1 288 . 51 ILE H H 9.68 0.01 1 289 . 51 ILE HA H 4.82 0.01 1 290 . 51 ILE HB H 1.71 0.01 1 291 . 51 ILE HG12 H 1.45 0.01 1 292 . 51 ILE HG13 H 1.45 0.01 1 293 . 51 ILE HG2 H 1.03 0.01 1 294 . 51 ILE HD1 H 0.73 0.01 1 295 . 51 ILE N N 127.5 0.01 1 296 . 52 VAL H H 9.11 0.01 1 297 . 52 VAL HA H 5.23 0.01 1 298 . 52 VAL HB H 1.97 0.01 1 299 . 52 VAL HG1 H 0.90 0.01 2 300 . 52 VAL HG2 H 0.99 0.01 2 301 . 52 VAL N N 126.2 0.01 1 302 . 53 TYR H H 9.51 0.01 1 303 . 53 TYR HA H 5.79 0.01 1 304 . 53 TYR HB2 H 2.84 0.01 1 305 . 53 TYR HB3 H 2.75 0.01 1 306 . 53 TYR HD1 H 6.96 0.01 1 307 . 53 TYR HD2 H 6.96 0.01 1 308 . 53 TYR HE1 H 6.68 0.01 1 309 . 53 TYR HE2 H 6.68 0.01 1 310 . 53 TYR N N 124.4 0.01 1 311 . 54 GLN H H 8.84 0.01 1 312 . 54 GLN HA H 5.16 0.01 1 313 . 54 GLN HB2 H 2.16 0.01 1 314 . 54 GLN HB3 H 2.16 0.01 1 315 . 54 GLN HG2 H 2.28 0.01 1 316 . 54 GLN HG3 H 2.43 0.01 1 317 . 54 GLN HE21 H 7.64 0.01 1 318 . 54 GLN HE22 H 6.80 0.01 1 319 . 54 GLN N N 117.2 0.01 1 320 . 55 PRO HA H 4.47 0.01 2 321 . 55 PRO HB2 H 1.92 0.01 1 322 . 55 PRO HB3 H 1.92 0.01 1 323 . 55 PRO HG2 H 2.06 0.01 1 324 . 55 PRO HG3 H 2.06 0.01 1 325 . 55 PRO HD2 H 3.59 0.01 1 326 . 55 PRO HD3 H 4.09 0.01 1 327 . 56 HIS H H 8.42 0.01 1 328 . 56 HIS HA H 4.69 0.01 1 329 . 56 HIS HB2 H 3.33 0.01 1 330 . 56 HIS HB3 H 2.99 0.01 1 331 . 56 HIS HD2 H 7.00 0.01 1 332 . 56 HIS HE1 H 7.72 0.01 1 333 . 56 HIS N N 111.9 0.01 1 334 . 57 LEU H H 7.76 0.01 1 335 . 57 LEU HA H 4.48 0.01 1 336 . 57 LEU HB2 H 1.21 0.01 1 337 . 57 LEU HB3 H 1.65 0.01 1 338 . 57 LEU HG H 0.81 0.01 1 339 . 57 LEU HD1 H 0.43 0.01 2 340 . 57 LEU HD2 H 0.79 0.01 2 341 . 57 LEU N N 117.8 0.01 1 342 . 58 ILE H H 7.95 0.01 1 343 . 58 ILE HA H 4.56 0.01 1 344 . 58 ILE HB H 2.22 0.01 1 345 . 58 ILE HG12 H 1.41 0.01 1 346 . 58 ILE HG13 H 1.68 0.01 1 347 . 58 ILE HG2 H 0.87 0.01 1 348 . 58 ILE HD1 H 0.89 0.01 1 349 . 58 ILE N N 117.8 0.01 1 350 . 59 SER H H 7.57 0.01 1 351 . 59 SER HA H 5.15 0.01 1 352 . 59 SER HB2 H 4.44 0.01 1 353 . 59 SER HB3 H 4.05 0.01 1 354 . 59 SER N N 115.03 0.01 1 355 . 60 VAL H H 8.54 0.01 1 356 . 60 VAL HA H 3.24 0.01 1 357 . 60 VAL HB H 1.98 0.01 1 358 . 60 VAL HG1 H 0.89 0.01 2 359 . 60 VAL HG2 H 1.08 0.01 2 360 . 60 VAL N N 118.7 0.01 1 361 . 61 GLU H H 8.66 0.01 1 362 . 61 GLU HA H 3.87 0.01 1 363 . 61 GLU HB2 H 1.97 0.01 1 364 . 61 GLU HB3 H 2.13 0.01 1 365 . 61 GLU HG2 H 2.30 0.01 1 366 . 61 GLU HG3 H 2.50 0.01 1 367 . 61 GLU N N 115.43 0.01 1 368 . 62 GLU H H 7.91 0.01 1 369 . 62 GLU HA H 4.12 0.01 1 370 . 62 GLU HB2 H 2.02 0.01 1 371 . 62 GLU HB3 H 2.23 0.01 1 372 . 62 GLU HG2 H 2.49 0.01 1 373 . 62 GLU HG3 H 2.49 0.01 1 374 . 62 GLU N N 118.4 0.01 1 375 . 63 MET H H 7.61 0.01 1 376 . 63 MET HA H 3.65 0.01 1 377 . 63 MET HB2 H 1.88 0.01 1 378 . 63 MET HB3 H 2.06 0.01 1 379 . 63 MET HG2 H 2.52 0.01 1 380 . 63 MET HG3 H 2.52 0.01 1 381 . 63 MET HE H 1.45 0.01 1 382 . 63 MET N N 115.9 0.01 1 383 . 64 LYS H H 8.46 0.01 1 384 . 64 LYS HA H 3.62 0.01 1 385 . 64 LYS HB2 H 1.93 0.01 1 386 . 64 LYS HB3 H 1.93 0.01 1 387 . 64 LYS HG2 H 1.60 0.01 1 388 . 64 LYS HG3 H 1.60 0.01 1 389 . 64 LYS HD2 H 1.72 0.01 1 390 . 64 LYS HD3 H 1.72 0.01 1 391 . 64 LYS N N 116.1 0.01 1 392 . 65 LYS H H 8.10 0.01 1 393 . 65 LYS HA H 4.14 0.01 1 394 . 65 LYS HB2 H 1.94 0.01 1 395 . 65 LYS HB3 H 2.00 0.01 1 396 . 65 LYS HG2 H 1.60 0.01 1 397 . 65 LYS HG3 H 1.26 0.01 1 398 . 65 LYS HD2 H 1.72 0.01 1 399 . 65 LYS HD3 H 1.63 0.01 1 400 . 65 LYS N N 115.6 0.01 1 401 . 66 GLN H H 8.05 0.01 1 402 . 66 GLN HA H 4.07 0.01 1 403 . 66 GLN HB2 H 2.12 0.01 1 404 . 66 GLN HB3 H 1.97 0.01 1 405 . 66 GLN HG2 H 2.43 0.01 1 406 . 66 GLN HG3 H 2.65 0.01 1 407 . 66 GLN HE21 H 7.89 0.01 1 408 . 66 GLN HE22 H 6.75 0.01 1 409 . 66 GLN N N 115.4 0.01 1 410 . 67 ILE H H 7.93 0.01 1 411 . 67 ILE HA H 3.74 0.01 1 412 . 67 ILE HB H 1.83 0.01 1 413 . 67 ILE HG12 H 1.18 0.01 1 414 . 67 ILE HG13 H 1.977 0.01 1 415 . 67 ILE HG2 H 0.65 0.01 1 416 . 67 ILE HD1 H 0.61 0.01 1 417 . 67 ILE N N 119.4 0.01 1 418 . 68 GLU H H 8.55 0.01 1 419 . 68 GLU HA H 4.27 0.01 1 420 . 68 GLU HB2 H 2.13 0.01 1 421 . 68 GLU HB3 H 1.90 0.01 1 422 . 68 GLU HG2 H 2.61 0.01 1 423 . 68 GLU HG3 H 2.73 0.01 1 424 . 68 GLU N N 117.3 0.01 1 425 . 69 ALA H H 8.31 0.01 1 426 . 69 ALA HA H 4.22 0.01 1 427 . 69 ALA HB H 1.54 0.01 1 428 . 69 ALA N N 120.4 0.01 1 429 . 70 MET H H 7.62 0.01 1 430 . 70 MET HA H 4.33 0.01 1 431 . 70 MET HB2 H 2.71 0.01 1 432 . 70 MET HB3 H 2.67 0.01 1 433 . 70 MET HG2 H 2.51 0.01 1 434 . 70 MET HG3 H 2.99 0.01 1 435 . 70 MET HE H 2.24 0.01 1 436 . 70 MET N N 113.2 0.01 1 437 . 71 GLY H H 7.90 0.01 1 438 . 71 GLY HA2 H 3.47 0.01 1 439 . 71 GLY HA3 H 3.97 0.01 1 440 . 71 GLY N N 102.4 0.01 1 441 . 72 PHE H H 6.82 0.01 1 442 . 72 PHE HA H 5.22 0.01 1 443 . 72 PHE HB2 H 2.69 0.01 1 444 . 72 PHE HB3 H 3.38 0.01 1 445 . 72 PHE HD1 H 7.27 0.01 1 446 . 72 PHE HD2 H 7.27 0.01 1 447 . 72 PHE HE1 H 7.30 0.01 1 448 . 72 PHE HE2 H 7.30 0.01 1 449 . 72 PHE HZ H 7.35 0.01 1 450 . 72 PHE N N 118.7 0.01 2 451 . 73 PRO HA H 4.25 0.01 1 452 . 73 PRO HB2 H 2.33 0.01 1 453 . 73 PRO HB3 H 1.92 0.01 1 454 . 73 PRO HG2 H 2.16 0.01 1 455 . 73 PRO HG3 H 2.16 0.01 1 456 . 73 PRO HD2 H 3.64 0.01 1 457 . 73 PRO HD3 H 3.96 0.01 1 458 . 74 ALA H H 8.16 0.01 1 459 . 74 ALA HA H 5.60 0.01 1 460 . 74 ALA HB H 1.34 0.01 1 461 . 74 ALA N N 122.3 0.01 1 462 . 75 PHE H H 8.73 0.01 1 463 . 75 PHE HA H 4.86 0.01 1 464 . 75 PHE HB2 H 2.88 0.01 1 465 . 75 PHE HB3 H 3.19 0.01 1 466 . 75 PHE HD1 H 7.16 0.01 1 467 . 75 PHE HD2 H 7.16 0.01 1 468 . 75 PHE HE1 H 7.32 0.01 1 469 . 75 PHE HE2 H 7.32 0.01 1 470 . 75 PHE N N 114.6 0.01 1 471 . 76 VAL H H 9.00 0.01 1 472 . 76 VAL HA H 4.01 0.01 1 473 . 76 VAL HB H 1.84 0.01 1 474 . 76 VAL HG1 H 0.68 0.01 2 475 . 76 VAL HG2 H 1.03 0.01 2 476 . 77 LYS H H 8.60 0.01 1 477 . 77 LYS HA H 4.49 0.01 1 478 . 77 LYS HB2 H 1.70 0.01 1 479 . 77 LYS HB3 H 1.70 0.01 1 480 . 77 LYS N N 126.3 0.01 1 481 . 78 LYS H H 8.33 0.01 1 482 . 78 LYS HA H 4.51 0.01 1 483 . 78 LYS HB2 H 1.90 0.01 1 484 . 78 LYS HB3 H 1.90 0.01 1 485 . 78 LYS N N 121.6 0.01 1 486 . 81 LYS H H 8.31 0.01 5 stop_ save_