data_6481 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The loss of stability of a naturally occurring ATP7A mutant is the cause of Menkes disease ; _BMRB_accession_number 6481 _BMRB_flat_file_name bmr6481.str _Entry_type original _Submission_date 2005-02-02 _Accession_date 2005-02-08 _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 Cantini F. . . 4 Migliardi M. . . 5 Rosato A. . . 6 Wang S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 351 "15N chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-11-14 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 6382 'COPPER FORM A69P MUTANT' 6480 'CU(I) FORM' 6483 'APO FORM A69P MUTANT' stop_ _Original_release_date 2005-11-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; An Atomic-level Investigation of the Disease-causing A629P Mutant of the Menkes Protein, ATP7A. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16083905 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Banci L. . . 2 Bertini I. . . 3 Cantini F. . . 4 Migliardi M. . . 5 Rosato A. . . 6 Wang S. . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 352 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 409 _Page_last 417 _Year 2005 _Details . loop_ _Keyword copper(I) 'metal homeostasis' metallochaperone 'protein-protein interaction' stop_ save_ ################################## # Molecular system description # ################################## save_system_ATPase_1 _Saveframe_category molecular_system _Mol_system_name 'Copper-transporting ATPase 1(E.C.3.6.3.4)' _Abbreviation_common 'Copper-transporting ATPase 1(E.C.3.6.3.4)' _Enzyme_commission_number 3.6.3.4 loop_ _Mol_system_component_name _Mol_label 'Copper-transporting ATPase 1' $ATPase_1 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_ATPase_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Copper-transporting ATPase 1' _Abbreviation_common 'Copper-transporting ATPase 1' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; MGDGVLELVVRGMTCASCVH KIESSLTKHRGILYCSVALA TNKAHIKYDPEIIGPRDIIH TIESLGFEASLVKIE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 ASP 4 GLY 5 VAL 6 LEU 7 GLU 8 LEU 9 VAL 10 VAL 11 ARG 12 GLY 13 MET 14 THR 15 CYS 16 ALA 17 SER 18 CYS 19 VAL 20 HIS 21 LYS 22 ILE 23 GLU 24 SER 25 SER 26 LEU 27 THR 28 LYS 29 HIS 30 ARG 31 GLY 32 ILE 33 LEU 34 TYR 35 CYS 36 SER 37 VAL 38 ALA 39 LEU 40 ALA 41 THR 42 ASN 43 LYS 44 ALA 45 HIS 46 ILE 47 LYS 48 TYR 49 ASP 50 PRO 51 GLU 52 ILE 53 ILE 54 GLY 55 PRO 56 ARG 57 ASP 58 ILE 59 ILE 60 HIS 61 THR 62 ILE 63 GLU 64 SER 65 LEU 66 GLY 67 PHE 68 GLU 69 ALA 70 SER 71 LEU 72 VAL 73 LYS 74 ILE 75 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 6480 ATPase_1 100.00 75 100.00 100.00 9.21e-46 BMRB 6482 ATPase_1 100.00 75 98.67 98.67 6.12e-45 BMRB 6483 ATPase_1 100.00 75 98.67 98.67 6.12e-45 PDB 1YJR "Solution Structure Of The Apo Form Of The Sixth Soluble Domain A69p Mutant Of Menkes Protein" 100.00 75 98.67 98.67 6.12e-45 PDB 1YJT "Solution Structure Of The Cu(I) Form Of The Sixth Soluble Domain A69p Mutant Of Menkes Protein" 100.00 75 98.67 98.67 6.12e-45 PDB 1YJU "Solution Structure Of The Apo Form Of The Sixth Soluble Domain Of Menkes Protein" 100.00 75 100.00 100.00 9.21e-46 PDB 1YJV "Solution Structure Of The Cu(i) Form Of The Sixth Soluble Domain Of Menkes Protein" 100.00 75 100.00 100.00 9.21e-46 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ATPase_1 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 $ATPase_1 '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 $ATPase_1 0.8 mM [U-15N] DTT 5 mM . 'phosphate buffer' 100 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 $ATPase_1 0.8 mM '[U-15N; U-13C]' DTT 5 mM . 'phosphate buffer' 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ATPase_1 1.0 mM . DTT 5 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_CARA _Saveframe_category software _Name CARA _Version 1.2 loop_ _Task 'data analysis' stop_ _Details ; Keller, Rochus (2004): the computer aided resonance tutorial ISBN 3-85600-112-3, first edition ; save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 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 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_CBCANH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_CBCACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label . save_ save_2D_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _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' 100 . mM pH 7 . pH 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 Water H 1 protons ppm . . direct . . . 1.0 Urea N 15 'amide nitrogen' ppm . . direct . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_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 'Copper-transporting ATPase 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 3 ASP H H 8.218 0.02 . 2 . 3 ASP HA H 4.530 0.02 . 3 . 3 ASP HB2 H 2.469 0.02 . 4 . 3 ASP N N 118.989 0.2 . 5 . 4 GLY H H 8.281 0.02 . 6 . 4 GLY HA2 H 2.887 0.02 . 7 . 4 GLY HA3 H 3.616 0.02 . 8 . 4 GLY N N 108.950 0.2 . 9 . 5 VAL H H 8.046 0.02 . 10 . 5 VAL HA H 4.935 0.02 . 11 . 5 VAL HB H 1.822 0.02 . 12 . 5 VAL HG1 H 0.769 0.02 . 13 . 5 VAL HG2 H 0.725 0.02 . 14 . 5 VAL N N 120.560 0.2 . 15 . 6 LEU H H 9.327 0.017 . 16 . 6 LEU HA H 4.826 0.02 . 17 . 6 LEU HB2 H 1.594 0.02 . 18 . 6 LEU HB3 H 1.334 0.02 . 19 . 6 LEU HG H 0.800 0.02 . 20 . 6 LEU HD1 H 0.554 0.02 . 21 . 6 LEU HD2 H 0.590 0.02 . 22 . 6 LEU N N 128.550 0.2 . 23 . 7 GLU H H 8.541 0.02 . 24 . 7 GLU HA H 5.269 0.02 . 25 . 7 GLU HB2 H 1.851 0.02 . 26 . 7 GLU HG2 H 1.963 0.02 . 27 . 7 GLU HG3 H 2.061 0.02 . 28 . 7 GLU N N 125.176 0.011 . 29 . 8 LEU H H 8.616 0.02 . 30 . 8 LEU HA H 5.200 0.02 . 31 . 8 LEU HB2 H 1.259 0.02 . 32 . 8 LEU HG H 1.164 0.02 . 33 . 8 LEU HD1 H 0.588 0.02 . 34 . 8 LEU HD2 H 0.397 0.002 . 35 . 8 LEU N N 121.184 0.2 . 36 . 9 VAL H H 8.808 0.02 . 37 . 9 VAL HA H 4.550 0.02 . 38 . 9 VAL HB H 1.781 0.02 . 39 . 9 VAL HG1 H 0.832 0.005 . 40 . 9 VAL HG2 H 0.793 0.001 . 41 . 9 VAL N N 121.184 0.2 . 42 . 10 VAL H H 8.613 0.02 . 43 . 10 VAL HA H 4.743 0.02 . 44 . 10 VAL HB H 1.520 0.007 . 45 . 10 VAL HG2 H 0.540 0.02 . 46 . 10 VAL N N 127.052 0.2 . 47 . 11 ARG H H 9.176 0.02 . 48 . 11 ARG HA H 4.659 0.02 . 49 . 11 ARG HB2 H 1.781 0.003 . 50 . 11 ARG HG2 H 1.628 0.003 . 51 . 11 ARG HG3 H 1.456 0.02 . 52 . 11 ARG N N 126.552 0.2 . 53 . 12 GLY H H 8.425 0.02 . 54 . 12 GLY HA2 H 3.648 0.037 . 55 . 12 GLY N N 108.540 0.2 . 56 . 13 MET H H 8.737 0.02 . 57 . 13 MET HA H 4.811 0.02 . 58 . 13 MET HB2 H 1.368 0.02 . 59 . 13 MET HB3 H 1.482 0.02 . 60 . 13 MET HG2 H 2.187 0.02 . 61 . 13 MET HG3 H 1.968 0.02 . 62 . 13 MET HE H 1.671 0.02 . 63 . 13 MET N N 119.936 0.2 . 64 . 15 CYS H H 8.585 0.02 . 65 . 15 CYS HA H 4.910 0.02 . 66 . 15 CYS HB2 H 3.208 0.02 . 67 . 15 CYS HB3 H 3.023 0.02 . 68 . 15 CYS N N 121.808 0.2 . 69 . 16 ALA HA H 3.999 0.02 . 70 . 16 ALA HB H 1.384 0.02 . 71 . 17 SER HA H 4.325 0.02 . 72 . 17 SER HB2 H 4.020 0.02 . 73 . 17 SER HB3 H 3.947 0.02 . 74 . 18 CYS H H 7.814 0.02 . 75 . 18 CYS HA H 3.930 0.02 . 76 . 18 CYS HB2 H 3.211 0.02 . 77 . 18 CYS HB3 H 2.839 0.02 . 78 . 18 CYS N N 125.803 0.2 . 79 . 19 VAL H H 6.670 0.02 . 80 . 19 VAL HA H 3.069 0.02 . 81 . 19 VAL HB H 2.149 0.02 . 82 . 19 VAL HG1 H 0.850 0.02 . 83 . 19 VAL HG2 H 0.768 0.02 . 84 . 19 VAL N N 117.439 0.2 . 85 . 20 HIS H H 7.766 0.02 . 86 . 20 HIS HA H 4.340 0.02 . 87 . 20 HIS HB2 H 3.147 0.02 . 88 . 20 HIS N N 116.457 0.2 . 89 . 21 LYS H H 8.219 0.02 . 90 . 21 LYS HA H 3.869 0.02 . 91 . 21 LYS HB2 H 2.058 0.02 . 92 . 21 LYS HG2 H 1.562 0.02 . 93 . 21 LYS HG3 H 1.426 0.02 . 94 . 21 LYS N N 121.309 0.2 . 95 . 22 ILE H H 7.634 0.02 . 96 . 22 ILE HA H 3.350 0.02 . 97 . 22 ILE HB H 1.477 0.02 . 98 . 22 ILE HG2 H 0.278 0.02 . 99 . 22 ILE HG12 H 0.439 0.02 . 100 . 22 ILE HG13 H 0.588 0.02 . 101 . 22 ILE HD1 H -0.146 0.02 . 102 . 22 ILE N N 118.869 0.2 . 103 . 23 GLU H H 8.575 0.02 . 104 . 23 GLU HA H 3.648 0.02 . 105 . 23 GLU HB2 H 1.905 0.02 . 106 . 23 GLU HB3 H 1.846 0.02 . 107 . 23 GLU HG2 H 2.390 0.02 . 108 . 23 GLU N N 117.314 0.2 . 109 . 24 SER H H 8.514 0.02 . 110 . 24 SER HA H 3.935 0.02 . 111 . 24 SER HB2 H 3.630 0.02 . 112 . 24 SER HB3 H 3.561 0.02 . 113 . 24 SER N N 113.195 0.2 . 114 . 25 SER H H 7.292 0.02 . 115 . 25 SER HA H 4.166 0.02 . 116 . 25 SER HB2 H 3.859 0.02 . 117 . 25 SER HB3 H 3.701 0.02 . 118 . 25 SER N N 115.567 0.2 . 119 . 26 LEU H H 8.203 0.02 . 120 . 26 LEU HA H 3.988 0.02 . 121 . 26 LEU HB2 H 1.897 0.02 . 122 . 26 LEU HB3 H 1.612 0.02 . 123 . 26 LEU HG H 1.212 0.02 . 124 . 26 LEU HD1 H 0.594 0.02 . 125 . 26 LEU HD2 H 0.573 0.02 . 126 . 26 LEU N N 120.000 0.2 . 127 . 27 THR H H 7.705 0.02 . 128 . 27 THR HA H 3.813 0.02 . 129 . 27 THR HB H 4.217 0.02 . 130 . 27 THR HG2 H 1.171 0.02 . 131 . 27 THR N N 107.327 0.2 . 132 . 28 LYS H H 6.845 0.02 . 133 . 28 LYS HA H 4.217 0.02 . 134 . 28 LYS HB2 H 1.815 0.02 . 135 . 28 LYS HB3 H 1.687 0.02 . 136 . 28 LYS HG2 H 1.457 0.02 . 137 . 28 LYS HG3 H 1.377 0.02 . 138 . 28 LYS HD2 H 1.560 0.02 . 139 . 28 LYS HE2 H 2.865 0.02 . 140 . 28 LYS N N 117.439 0.2 . 141 . 29 HIS H H 7.659 0.02 . 142 . 29 HIS HA H 4.269 0.02 . 143 . 29 HIS HB2 H 3.066 0.02 . 144 . 29 HIS HB3 H 2.995 0.02 . 145 . 29 HIS HD2 H 7.028 0.02 . 146 . 29 HIS N N 121.559 0.2 . 147 . 30 ARG H H 8.499 0.02 . 148 . 30 ARG N N 127.276 0.2 . 149 . 30 ARG HA H 3.991 0.02 . 150 . 30 ARG HB2 H 1.634 0.02 . 151 . 31 GLY HA2 H 4.003 0.02 . 152 . 31 GLY HA3 H 3.646 0.02 . 153 . 32 ILE H H 7.629 0.02 . 154 . 32 ILE HA H 4.138 0.02 . 155 . 32 ILE HB H 2.393 0.02 . 156 . 32 ILE HG2 H 1.082 0.02 . 157 . 32 ILE HG12 H 0.744 0.02 . 158 . 32 ILE HG13 H 0.699 0.02 . 159 . 32 ILE HD1 H 0.562 0.02 . 160 . 32 ILE N N 119.503 0.2 . 161 . 33 LEU H H 8.775 0.02 . 162 . 33 LEU HA H 4.358 0.02 . 163 . 33 LEU HB2 H 1.472 0.02 . 164 . 33 LEU HG H 1.208 0.02 . 165 . 33 LEU HD1 H 0.730 0.02 . 166 . 33 LEU HD2 H 0.671 0.02 . 167 . 33 LEU N N 128.277 0.2 . 168 . 34 TYR H H 7.774 0.02 . 169 . 34 TYR HA H 4.503 0.02 . 170 . 34 TYR HB2 H 2.421 0.02 . 171 . 34 TYR HD1 H 6.916 0.02 . 172 . 34 TYR HE1 H 6.671 0.02 . 173 . 34 TYR N N 118.063 0.2 . 174 . 34 TYR HB3 H 3.225 0.02 . 175 . 35 CYS H H 8.129 0.02 . 176 . 35 CYS HA H 4.919 0.02 . 177 . 35 CYS HB2 H 2.465 0.02 . 178 . 35 CYS HB3 H 2.307 0.02 . 179 . 35 CYS HG H 0.947 0.02 . 180 . 35 CYS N N 125.180 0.2 . 181 . 36 SER H H 8.580 0.02 . 182 . 36 SER HA H 4.735 0.02 . 183 . 36 SER HB2 H 3.605 0.02 . 184 . 36 SER N N 121.938 0.019 . 185 . 37 VAL H H 9.536 0.02 . 186 . 37 VAL HA H 4.554 0.02 . 187 . 37 VAL HB H 1.856 0.02 . 188 . 37 VAL HG1 H 0.567 0.018 . 189 . 37 VAL HG2 H 0.609 0.008 . 190 . 37 VAL N N 129.417 0.018 . 191 . 38 ALA H H 8.473 0.02 . 192 . 38 ALA HA H 4.576 0.02 . 193 . 38 ALA HB H 1.322 0.006 . 194 . 38 ALA N N 129.770 0.015 . 195 . 39 LEU H H 8.564 0.02 . 196 . 39 LEU HA H 3.747 0.02 . 197 . 39 LEU HB2 H 1.559 0.02 . 198 . 39 LEU HG H 1.312 0.02 . 199 . 39 LEU HD1 H 0.854 0.02 . 200 . 39 LEU HD2 H 0.594 0.02 . 201 . 39 LEU N N 125.928 0.2 . 202 . 40 ALA H H 8.530 0.02 . 203 . 40 ALA HA H 3.944 0.02 . 204 . 40 ALA HB H 1.332 0.02 . 205 . 40 ALA N N 116.035 0.009 . 206 . 41 THR H H 6.685 0.02 . 207 . 41 THR HA H 4.283 0.02 . 208 . 41 THR HB H 3.776 0.02 . 209 . 41 THR HG2 H 1.028 0.019 . 210 . 41 THR N N 100.711 0.2 . 211 . 42 ASN H H 7.754 0.02 . 212 . 42 ASN HA H 3.935 0.02 . 213 . 42 ASN HB2 H 3.065 0.02 . 214 . 42 ASN HB3 H 3.312 0.031 . 215 . 42 ASN HD21 H 7.154 0.02 . 216 . 42 ASN HD22 H 6.706 0.02 . 217 . 42 ASN N N 115.825 0.2 . 218 . 42 ASN ND2 N 112.695 0.2 . 219 . 43 LYS H H 7.458 0.02 . 220 . 43 LYS HA H 5.211 0.02 . 221 . 43 LYS HB2 H 1.538 0.02 . 222 . 43 LYS HB3 H 1.457 0.02 . 223 . 43 LYS HG2 H 1.159 0.02 . 224 . 43 LYS HD2 H 1.407 0.02 . 225 . 43 LYS HE2 H 2.749 0.02 . 226 . 43 LYS N N 115.244 0.2 . 227 . 44 ALA H H 9.021 0.02 . 228 . 44 ALA HA H 5.140 0.02 . 229 . 44 ALA HB H 0.909 0.02 . 230 . 44 ALA N N 123.553 0.2 . 231 . 45 HIS H H 8.999 0.02 . 232 . 45 HIS HA H 5.008 0.02 . 233 . 45 HIS HB2 H 3.225 0.02 . 234 . 45 HIS HB3 H 3.007 0.02 . 235 . 45 HIS N N 122.690 0.2 . 236 . 46 ILE H H 8.804 0.02 . 237 . 46 ILE HA H 4.947 0.02 . 238 . 46 ILE HB H 1.603 0.02 . 239 . 46 ILE HG2 H 0.855 0.02 . 240 . 46 ILE HG12 H 0.876 0.02 . 241 . 46 ILE HD1 H 0.490 0.02 . 242 . 46 ILE N N 125.674 0.2 . 243 . 47 LYS H H 8.802 0.02 . 244 . 47 LYS HA H 5.588 0.02 . 245 . 47 LYS HB2 H 1.643 0.02 . 246 . 47 LYS HB3 H 1.789 0.02 . 247 . 47 LYS HG2 H 1.309 0.02 . 248 . 47 LYS HD2 H 1.418 0.02 . 249 . 47 LYS N N 126.178 0.2 . 250 . 48 TYR H H 9.087 0.02 . 251 . 48 TYR HA H 5.420 0.02 . 252 . 48 TYR HB2 H 2.688 0.02 . 253 . 48 TYR HB3 H 2.426 0.02 . 254 . 48 TYR HD1 H 6.609 0.02 . 255 . 48 TYR HE1 H 6.551 0.02 . 256 . 48 TYR N N 123.806 0.2 . 257 . 49 ASP H H 8.850 0.02 . 258 . 49 ASP HA H 5.019 0.02 . 259 . 49 ASP HB2 H 2.946 0.02 . 260 . 49 ASP HB3 H 2.367 0.02 . 261 . 49 ASP N N 120.019 0.2 . 262 . 50 PRO HA H 5.255 0.02 . 263 . 50 PRO HB3 H 2.291 0.02 . 264 . 50 PRO HG2 H 1.831 0.02 . 265 . 50 PRO HG3 H 1.482 0.02 . 266 . 50 PRO HD2 H 3.668 0.02 . 267 . 50 PRO HD3 H 3.729 0.02 . 268 . 51 GLU H H 8.334 0.02 . 269 . 51 GLU HA H 4.107 0.02 . 270 . 51 GLU HB2 H 1.967 0.02 . 271 . 51 GLU HG2 H 2.131 0.02 . 272 . 51 GLU HG3 H 2.283 0.02 . 273 . 51 GLU N N 116.316 0.2 . 274 . 52 ILE H H 7.921 0.02 . 275 . 52 ILE HA H 4.074 0.02 . 276 . 52 ILE HB H 1.801 0.02 . 277 . 52 ILE HG2 H 0.968 0.02 . 278 . 52 ILE HG12 H 1.339 0.02 . 279 . 52 ILE HD1 H 0.760 0.02 . 280 . 52 ILE N N 116.690 0.2 . 281 . 53 ILE H H 8.325 0.02 . 282 . 53 ILE HA H 4.472 0.02 . 283 . 53 ILE HG12 H 1.206 0.02 . 284 . 53 ILE HD1 H 0.497 0.02 . 285 . 53 ILE HB H 1.626 0.02 . 286 . 53 ILE HG13 H 1.559 0.02 . 287 . 53 ILE HG2 H 0.699 0.02 . 288 . 53 ILE N N 121.184 0.2 . 289 . 54 GLY H H 7.933 0.02 . 290 . 54 GLY HA2 H 4.776 0.02 . 291 . 54 GLY HA3 H 3.689 0.02 . 292 . 54 GLY N N 108.201 0.2 . 293 . 55 PRO HA H 3.538 0.02 . 294 . 55 PRO HB2 H 1.839 0.02 . 295 . 55 PRO HG2 H 1.979 0.02 . 296 . 55 PRO HG3 H 2.095 0.02 . 297 . 55 PRO HD2 H 3.519 0.02 . 298 . 56 ARG H H 8.592 0.02 . 299 . 56 ARG HA H 3.732 0.02 . 300 . 56 ARG HB2 H 1.560 0.02 . 301 . 56 ARG HB3 H 1.588 0.02 . 302 . 56 ARG HG2 H 1.698 0.02 . 303 . 56 ARG N N 115.006 0.2 . 304 . 57 ASP H H 7.228 0.02 . 305 . 57 ASP HA H 4.329 0.02 . 306 . 57 ASP HB2 H 2.719 0.02 . 307 . 57 ASP HB3 H 2.632 0.02 . 308 . 57 ASP N N 117.314 0.2 . 309 . 58 ILE HD1 H -0.126 0.02 . 310 . 58 ILE H H 7.333 0.02 . 311 . 58 ILE HA H 3.077 0.02 . 312 . 58 ILE HB H 1.478 0.02 . 313 . 58 ILE HG2 H 0.362 0.02 . 314 . 58 ILE HG12 H 0.490 0.02 . 315 . 58 ILE N N 121.879 0.2 . 316 . 59 ILE H H 8.129 0.02 . 317 . 59 ILE HA H 3.162 0.02 . 318 . 59 ILE HB H 1.634 0.02 . 319 . 59 ILE HG2 H 0.775 0.02 . 320 . 59 ILE HG12 H 1.482 0.02 . 321 . 59 ILE HD1 H 0.619 0.02 . 322 . 59 ILE N N 120.061 0.2 . 323 . 60 HIS H H 8.075 0.02 . 324 . 60 HIS HA H 4.443 0.02 . 325 . 60 HIS HB2 H 3.219 0.02 . 326 . 60 HIS HD2 H 7.108 0.02 . 327 . 60 HIS N N 117.439 0.2 . 328 . 61 THR H H 7.968 0.02 . 329 . 61 THR HA H 3.718 0.02 . 330 . 61 THR HB H 4.061 0.02 . 331 . 61 THR HG2 H 0.804 0.02 . 332 . 61 THR N N 117.551 0.2 . 333 . 62 ILE H H 7.704 0.02 . 334 . 62 ILE HA H 3.457 0.02 . 335 . 62 ILE HB H 1.734 0.02 . 336 . 62 ILE HG2 H 0.693 0.02 . 337 . 62 ILE HG12 H 0.547 0.02 . 338 . 62 ILE HD1 H 0.404 0.02 . 339 . 62 ILE N N 122.433 0.2 . 340 . 63 GLU H H 8.558 0.02 . 341 . 63 GLU HA H 4.612 0.02 . 342 . 63 GLU HB2 H 2.133 0.02 . 343 . 63 GLU HG2 H 2.243 0.02 . 344 . 63 GLU HG3 H 2.527 0.02 . 345 . 63 GLU N N 119.609 0.2 . 346 . 64 SER H H 8.202 0.02 . 347 . 64 SER HA H 4.138 0.02 . 348 . 64 SER HB2 H 3.866 0.02 . 349 . 64 SER HB3 H 3.783 0.02 . 350 . 64 SER N N 117.439 0.2 . 351 . 65 LEU H H 7.356 0.02 . 352 . 65 LEU HA H 4.212 0.02 . 353 . 65 LEU HB2 H 2.208 0.02 . 354 . 65 LEU HB3 H 1.934 0.009 . 355 . 65 LEU HG H 1.560 0.02 . 356 . 65 LEU HD1 H 0.797 0.02 . 357 . 65 LEU HD2 H 0.761 0.02 . 358 . 65 LEU N N 120.317 0.2 . 359 . 66 GLY H H 7.807 0.02 . 360 . 66 GLY HA2 H 3.814 0.02 . 361 . 66 GLY HA3 H 3.442 0.02 . 362 . 66 GLY N N 104.456 0.2 . 363 . 67 PHE H H 6.778 0.02 . 364 . 67 PHE HA H 4.842 0.02 . 365 . 67 PHE HB2 H 3.203 0.02 . 366 . 67 PHE HB3 H 2.216 0.02 . 367 . 67 PHE HD1 H 6.911 0.02 . 368 . 67 PHE HE1 H 7.073 0.02 . 369 . 67 PHE HZ H 7.131 0.02 . 370 . 67 PHE N N 118.065 0.008 . 371 . 68 GLU H H 7.967 0.02 . 372 . 68 GLU HA H 4.704 0.02 . 373 . 68 GLU HB2 H 1.935 0.02 . 374 . 68 GLU HB3 H 2.054 0.02 . 375 . 68 GLU HG2 H 2.141 0.02 . 376 . 68 GLU N N 117.810 0.010 . 377 . 69 ALA H H 9.255 0.02 . 378 . 69 ALA HA H 5.513 0.02 . 379 . 69 ALA HB H 1.167 0.02 . 380 . 69 ALA N N 125.304 0.2 . 381 . 70 SER H H 8.620 0.02 . 382 . 70 SER HA H 4.616 0.02 . 383 . 70 SER HB2 H 3.616 0.02 . 384 . 70 SER HB3 H 3.738 0.02 . 385 . 70 SER N N 113.611 0.026 . 386 . 71 LEU H H 8.624 0.02 . 387 . 71 LEU HA H 4.310 0.02 . 388 . 71 LEU HB2 H 1.533 0.02 . 389 . 71 LEU HG H 1.430 0.02 . 390 . 71 LEU HD1 H 0.792 0.02 . 391 . 71 LEU HD2 H 0.596 0.02 . 392 . 71 LEU N N 123.893 0.2 . 393 . 72 VAL H H 8.202 0.02 . 394 . 72 VAL HA H 3.950 0.02 . 395 . 72 VAL HB H 1.830 0.02 . 396 . 72 VAL HG1 H 0.801 0.02 . 397 . 72 VAL HG2 H 0.782 0.02 . 398 . 72 VAL N N 122.912 0.2 . 399 . 73 LYS H H 8.236 0.02 . 400 . 73 LYS HA H 4.338 0.02 . 401 . 73 LYS HB2 H 1.686 0.02 . 402 . 73 LYS HB3 H 1.620 0.02 . 403 . 73 LYS HG2 H 1.210 0.02 . 404 . 73 LYS HD2 H 1.290 0.02 . 405 . 73 LYS N N 124.670 0.2 . 406 . 74 ILE H H 8.325 0.02 . 407 . 74 ILE HA H 4.240 0.02 . 408 . 74 ILE HB H 1.561 0.02 . 409 . 74 ILE HG2 H 0.814 0.02 . 410 . 74 ILE HG12 H 1.043 0.02 . 411 . 74 ILE HD1 H 0.755 0.02 . 412 . 74 ILE N N 123.855 0.2 . 413 . 75 GLU H H 8.601 0.02 . 414 . 75 GLU HA H 4.203 0.02 . 415 . 75 GLU HB2 H 1.833 0.02 . 416 . 75 GLU HB3 H 1.956 0.02 . 417 . 75 GLU HG2 H 2.127 0.02 . 418 . 75 GLU HG3 H 2.150 0.02 . 419 . 75 GLU N N 125.803 0.2 . stop_ save_