data_18649 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Transmembrane domain of Amyloid precursor protein WT ; _BMRB_accession_number 18649 _BMRB_flat_file_name bmr18649.str _Entry_type original _Submission_date 2012-08-07 _Accession_date 2012-08-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; HCCH-TOCSY H(CCCO)NH-H H(CCCO)NH-C ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chen Wen . . 2 Wang Chunyu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 178 "13C chemical shifts" 144 "15N chemical shifts" 30 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-19 update BMRB 'update entry citation' 2013-12-10 update author 'update entry citation' 2012-09-07 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18648 'Transmembrane domain of Amyloid precursor protein V44M' stop_ save_ ############################# # Citation for this entry # ############################# save_APPTM _Saveframe_category entry_citation _Citation_full . _Citation_title 'Familial Alzheimer's mutations within APPTM increase A42 production by enhancing accessibility of -cleavage site.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24390130 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chen Wen . . 2 Gamache Eric . . 3 Rosenman David J. . 4 Xie Jian . . 5 Lopez Maria M. . 6 Li Yue-Ming . . 7 Wang Chunyu . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature communications' _Journal_volume 5 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3037 _Page_last 3037 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'APPTM dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'wild type chain, 1' $apptm_wt 'wild type chain, 2' $apptm_wt stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_apptm_wt _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'wild type monomer' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 32 _Mol_residue_sequence ; GAMAKGAIIGLMVGGVVIAT VIVITLVMLKKK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 ALA 5 LYS 6 GLY 7 ALA 8 ILE 9 ILE 10 GLY 11 LEU 12 MET 13 VAL 14 GLY 15 GLY 16 VAL 17 VAL 18 ILE 19 ALA 20 THR 21 VAL 22 ILE 23 VAL 24 ILE 25 THR 26 LEU 27 VAL 28 MET 29 LEU 30 LYS 31 LYS 32 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15775 APP_C99 87.50 122 100.00 100.00 6.78e-07 BMRB 18080 entity 87.50 43 100.00 100.00 3.13e-06 PDB 2LLM "Structure Of Amyloid Precursor Protein's Transmembrane Domain" 87.50 43 100.00 100.00 3.13e-06 PDB 2LOH "Dimeric Structure Of Transmembrane Domain Of Amyloid Precursor Protein In Micellar Environment" 87.50 43 100.00 100.00 3.13e-06 PDB 2LP1 "The Solution Nmr Structure Of The Transmembrane C-Terminal Domain Of The Amyloid Precursor Protein (C99)" 87.50 122 100.00 100.00 6.78e-07 PDB 2LZ3 "Solution Nmr Structure Of Transmembrane Domain Of Amyloid Precursor Protein Wt" 87.50 28 100.00 100.00 6.19e-06 DBJ BAA22264 "amyloid precursor protein [Homo sapiens]" 87.50 770 100.00 100.00 3.23e-07 DBJ BAA24230 "EL amyloid precursor protein 699 [Narke japonica]" 87.50 699 100.00 100.00 3.09e-07 DBJ BAA84580 "amyloid precursor protein [Sus scrofa]" 87.50 770 100.00 100.00 3.23e-07 DBJ BAB71958 "amyloid precursor protein [Homo sapiens]" 78.13 52 100.00 100.00 1.53e-04 DBJ BAC34997 "unnamed protein product [Mus musculus]" 87.50 218 100.00 100.00 4.99e-08 EMBL CAA30050 "amyloid A4 protein [Homo sapiens]" 87.50 751 100.00 100.00 3.20e-07 EMBL CAA30488 "unnamed protein product [Rattus rattus]" 87.50 695 100.00 100.00 3.09e-07 EMBL CAA31830 "A4 amyloid protein precursor [Homo sapiens]" 87.50 695 100.00 100.00 3.09e-07 EMBL CAA39589 "amyloid precursor protein [Bos taurus]" 81.25 59 100.00 100.00 2.90e-05 EMBL CAA39590 "amyloid precursor protein [Canis lupus familiaris]" 78.13 58 100.00 100.00 1.65e-04 GB AAA35540 "amyloid protein, partial [Homo sapiens]" 87.50 97 100.00 100.00 1.45e-06 GB AAA36829 "amyloid b-protein precursor [Macaca fascicularis]" 87.50 695 100.00 100.00 3.09e-07 GB AAA37139 "beta-amyloid protein [Mus musculus]" 87.50 695 100.00 100.00 3.09e-07 GB AAA51722 "amyloid beta-protein precursor, partial [Homo sapiens]" 87.50 412 100.00 100.00 2.07e-07 GB AAA51726 "beta-amyloid A4, partial [Homo sapiens]" 87.50 264 100.00 100.00 9.20e-08 PIR A60045 "Alzheimer's disease amyloid beta/A4 protein precursor - dog (fragment)" 78.13 57 100.00 100.00 1.47e-04 PIR D60045 "Alzheimer's disease amyloid beta/A4 protein precursor - bovine (fragment)" 78.13 57 100.00 100.00 1.47e-04 PIR E60045 "Alzheimer's disease amyloid beta/A4 protein precursor - sheep (fragment)" 78.13 57 100.00 100.00 1.47e-04 PIR G60045 "Alzheimer's disease amyloid beta/A4 protein precursor - guinea pig (fragment)" 78.13 57 100.00 100.00 1.47e-04 PIR JH0773 "Alzheimer's disease amyloid beta protein precursor - African clawed frog" 87.50 747 100.00 100.00 3.19e-07 PRF 1303338A "amyloid A4 protein precursor" 87.50 695 100.00 100.00 3.09e-07 PRF 1403400A "amyloid protein A4" 87.50 751 100.00 100.00 3.20e-07 PRF 1507304A "beta amyloid peptide precursor" 87.50 412 100.00 100.00 2.07e-07 PRF 1507304B "beta amyloid peptide precursor" 87.50 574 100.00 100.00 2.77e-07 PRF 1507304C "beta amyloid peptide precursor" 87.50 165 100.00 100.00 3.37e-08 REF NP_000475 "amyloid beta A4 protein isoform a precursor [Homo sapiens]" 87.50 770 100.00 100.00 3.23e-07 REF NP_001005698 "amyloid beta A4 protein precursor [Xenopus (Silurana) tropicalis]" 87.50 750 100.00 100.00 3.19e-07 REF NP_001006601 "amyloid beta A4 protein isoform APP-770 precursor [Canis lupus familiaris]" 87.50 770 100.00 100.00 3.23e-07 REF NP_001013036 "amyloid beta A4 protein precursor [Pan troglodytes]" 87.50 770 100.00 100.00 3.23e-07 REF NP_001070264 "amyloid beta A4 protein precursor [Bos taurus]" 87.50 695 100.00 100.00 3.09e-07 SP P05067 "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; AltName: Full=APPI; Short=APP; AltName: Full=Alzheimer disease amylo" 87.50 770 100.00 100.00 3.23e-07 SP P08592 "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" 87.50 770 100.00 100.00 3.23e-07 SP P12023 "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" 87.50 770 100.00 100.00 3.23e-07 SP P53601 "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" 87.50 770 100.00 100.00 3.23e-07 SP P79307 "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" 87.50 770 100.00 100.00 3.23e-07 TPG DAA33655 "TPA: amyloid beta A4 protein [Bos taurus]" 87.50 695 100.00 100.00 3.09e-07 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $apptm_wt 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 $apptm_wt 'recombinant technology' . Escherichia coli . PetM41 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_apptm_wt_sample _Saveframe_category sample _Sample_type micelle _Details '5% DPC' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $apptm_wt . mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $apptm_wt_sample save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $apptm_wt_sample save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $apptm_wt_sample save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $apptm_wt_sample save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $apptm_wt_sample save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $apptm_wt_sample save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $apptm_wt_sample save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $apptm_wt_sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 7.2 . pH pressure 1 . atm temperature 313 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D HBHA(CO)NH' '3D HNCO' '3D HCCH-TOCSY' '3D HNHA' '3D H(CCO)NH' stop_ loop_ _Sample_label $apptm_wt_sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'wild type chain, 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 2 2 ALA HA H 4.345 0.007 . 2 2 2 ALA HB H 1.425 0.003 . 3 2 2 ALA C C 177.782 0.000 . 4 2 2 ALA CA C 52.753 0.057 . 5 2 2 ALA CB C 19.428 0.158 . 6 3 3 MET H H 8.576 0.004 . 7 3 3 MET HA H 4.364 0.005 . 8 3 3 MET HB2 H 2.051 0.005 . 9 3 3 MET HB3 H 2.051 0.005 . 10 3 3 MET HG2 H 2.630 0.002 . 11 3 3 MET HG3 H 2.574 0.010 . 12 3 3 MET HE H 2.064 0.001 . 13 3 3 MET C C 175.698 0.000 . 14 3 3 MET CA C 56.015 0.053 . 15 3 3 MET CB C 33.145 0.069 . 16 3 3 MET CG C 32.567 0.099 . 17 3 3 MET CE C 17.195 0.046 . 18 3 3 MET N N 121.531 0.054 . 19 4 4 ALA H H 8.364 0.009 . 20 4 4 ALA HA H 4.309 0.006 . 21 4 4 ALA HB H 1.521 0.010 . 22 4 4 ALA C C 178.075 0.000 . 23 4 4 ALA CA C 52.423 0.110 . 24 4 4 ALA CB C 19.176 0.147 . 25 4 4 ALA N N 127.201 0.065 . 26 5 5 LYS H H 8.432 0.005 . 27 5 5 LYS HA H 4.039 0.003 . 28 5 5 LYS HB2 H 1.862 0.004 . 29 5 5 LYS HB3 H 1.862 0.004 . 30 5 5 LYS HG2 H 1.536 0.005 . 31 5 5 LYS HG3 H 1.455 0.010 . 32 5 5 LYS HD2 H 1.714 0.002 . 33 5 5 LYS HD3 H 1.714 0.002 . 34 5 5 LYS HE2 H 2.977 0.009 . 35 5 5 LYS HE3 H 2.977 0.009 . 36 5 5 LYS C C 177.954 0.000 . 37 5 5 LYS CA C 59.110 0.083 . 38 5 5 LYS CB C 32.523 0.069 . 39 5 5 LYS CG C 25.296 0.051 . 40 5 5 LYS CD C 28.758 0.087 . 41 5 5 LYS CE C 41.803 0.159 . 42 5 5 LYS N N 122.959 0.067 . 43 6 6 GLY H H 8.814 0.007 . 44 6 6 GLY HA2 H 3.892 0.006 . 45 6 6 GLY HA3 H 3.749 0.003 . 46 6 6 GLY C C 174.922 0.000 . 47 6 6 GLY CA C 47.025 0.110 . 48 6 6 GLY N N 108.626 0.037 . 49 7 7 ALA H H 7.724 0.019 . 50 7 7 ALA HA H 4.136 0.006 . 51 7 7 ALA HB H 1.524 0.022 . 52 7 7 ALA C C 178.490 0.000 . 53 7 7 ALA CA C 54.643 0.126 . 54 7 7 ALA CB C 18.743 0.098 . 55 7 7 ALA N N 124.659 0.062 . 56 8 8 ILE H H 7.778 0.004 . 57 8 8 ILE HA H 3.756 0.006 . 58 8 8 ILE HB H 2.062 0.009 . 59 8 8 ILE HG12 H 1.733 0.005 . 60 8 8 ILE HG13 H 1.192 0.008 . 61 8 8 ILE HG2 H 0.971 0.010 . 62 8 8 ILE HD1 H 0.898 0.004 . 63 8 8 ILE C C 177.438 0.000 . 64 8 8 ILE CA C 64.505 0.115 . 65 8 8 ILE CB C 37.502 0.065 . 66 8 8 ILE CG1 C 29.109 0.151 . 67 8 8 ILE CG2 C 17.756 0.122 . 68 8 8 ILE CD1 C 12.990 0.112 . 69 8 8 ILE N N 119.276 0.040 . 70 9 9 ILE H H 8.093 0.004 . 71 9 9 ILE HA H 3.731 0.009 . 72 9 9 ILE HB H 1.990 0.009 . 73 9 9 ILE HG12 H 1.811 0.006 . 74 9 9 ILE HG13 H 1.171 0.005 . 75 9 9 ILE HG2 H 0.916 0.012 . 76 9 9 ILE HD1 H 0.874 0.006 . 77 9 9 ILE C C 177.757 0.000 . 78 9 9 ILE CA C 64.941 0.103 . 79 9 9 ILE CB C 37.331 0.091 . 80 9 9 ILE CG1 C 29.238 0.033 . 81 9 9 ILE CG2 C 17.709 0.101 . 82 9 9 ILE CD1 C 13.127 0.092 . 83 9 9 ILE N N 121.516 0.060 . 84 10 10 GLY H H 8.350 0.011 . 85 10 10 GLY HA2 H 3.656 0.005 . 86 10 10 GLY HA3 H 3.656 0.005 . 87 10 10 GLY C C 174.618 0.000 . 88 10 10 GLY CA C 47.744 0.074 . 89 10 10 GLY N N 108.932 0.139 . 90 11 11 LEU H H 8.223 0.008 . 91 11 11 LEU HA H 4.044 0.005 . 92 11 11 LEU HB2 H 1.964 0.007 . 93 11 11 LEU HB3 H 1.575 0.002 . 94 11 11 LEU HG H 1.884 0.008 . 95 11 11 LEU HD1 H 0.918 0.008 . 96 11 11 LEU HD2 H 0.882 0.013 . 97 11 11 LEU C C 178.368 0.000 . 98 11 11 LEU CA C 58.186 0.123 . 99 11 11 LEU CB C 41.985 0.125 . 100 11 11 LEU CG C 26.887 0.121 . 101 11 11 LEU CD1 C 25.252 0.205 . 102 11 11 LEU CD2 C 24.413 0.165 . 103 11 11 LEU N N 123.445 0.077 . 104 12 12 MET H H 8.147 0.005 . 105 12 12 MET HA H 4.064 0.013 . 106 12 12 MET HB2 H 2.336 0.006 . 107 12 12 MET HB3 H 2.050 0.006 . 108 12 12 MET HG2 H 2.807 0.007 . 109 12 12 MET HG3 H 2.403 0.006 . 110 12 12 MET HE H 1.944 0.011 . 111 12 12 MET C C 177.568 0.000 . 112 12 12 MET CA C 59.321 0.072 . 113 12 12 MET CB C 32.672 0.169 . 114 12 12 MET CG C 32.994 0.050 . 115 12 12 MET CE C 17.262 0.100 . 116 12 12 MET N N 119.782 0.158 . 117 13 13 VAL H H 8.544 0.003 . 118 13 13 VAL HA H 3.484 0.007 . 119 13 13 VAL HB H 2.192 0.008 . 120 13 13 VAL HG1 H 0.867 0.005 . 121 13 13 VAL HG2 H 1.048 0.012 . 122 13 13 VAL C C 177.871 0.000 . 123 13 13 VAL CA C 67.099 0.135 . 124 13 13 VAL CB C 31.312 0.091 . 125 13 13 VAL CG1 C 21.292 0.116 . 126 13 13 VAL CG2 C 23.171 0.079 . 127 13 13 VAL N N 120.255 0.081 . 128 14 14 GLY H H 8.672 0.006 . 129 14 14 GLY HA2 H 3.560 0.007 . 130 14 14 GLY HA3 H 3.560 0.007 . 131 14 14 GLY C C 174.850 0.000 . 132 14 14 GLY CA C 47.434 0.087 . 133 14 14 GLY N N 108.612 0.051 . 134 15 15 GLY H H 8.693 0.002 . 135 15 15 GLY HA2 H 3.647 0.009 . 136 15 15 GLY HA3 H 3.591 0.003 . 137 15 15 GLY C C 174.325 0.000 . 138 15 15 GLY CA C 47.400 0.069 . 139 15 15 GLY N N 110.823 0.040 . 140 16 16 VAL H H 8.155 0.005 . 141 16 16 VAL HA H 3.592 0.009 . 142 16 16 VAL HB H 2.282 0.003 . 143 16 16 VAL HG1 H 0.876 0.006 . 144 16 16 VAL HG2 H 1.057 0.012 . 145 16 16 VAL C C 178.881 0.000 . 146 16 16 VAL CA C 66.989 0.113 . 147 16 16 VAL CB C 31.209 0.069 . 148 16 16 VAL CG1 C 21.126 0.131 . 149 16 16 VAL CG2 C 23.383 0.144 . 150 16 16 VAL N N 123.298 0.091 . 151 17 17 VAL H H 8.466 0.006 . 152 17 17 VAL HA H 3.463 0.009 . 153 17 17 VAL HB H 2.272 0.003 . 154 17 17 VAL HG1 H 0.829 0.014 . 155 17 17 VAL HG2 H 0.999 0.012 . 156 17 17 VAL C C 177.136 0.000 . 157 17 17 VAL CA C 67.737 0.123 . 158 17 17 VAL CB C 30.990 0.159 . 159 17 17 VAL CG1 C 21.146 0.109 . 160 17 17 VAL CG2 C 23.009 0.152 . 161 17 17 VAL N N 124.816 0.076 . 162 18 18 ILE H H 8.413 0.005 . 163 18 18 ILE HA H 3.553 0.004 . 164 18 18 ILE HB H 1.942 0.005 . 165 18 18 ILE HG12 H 1.749 0.006 . 166 18 18 ILE HG13 H 1.081 0.008 . 167 18 18 ILE HG2 H 0.845 0.009 . 168 18 18 ILE HD1 H 0.744 0.008 . 169 18 18 ILE C C 177.287 0.000 . 170 18 18 ILE CA C 65.346 0.111 . 171 18 18 ILE CB C 37.535 0.113 . 172 18 18 ILE CG1 C 29.262 0.121 . 173 18 18 ILE CG2 C 17.228 0.136 . 174 18 18 ILE CD1 C 12.464 0.129 . 175 18 18 ILE N N 121.213 0.070 . 176 19 19 ALA H H 8.532 0.003 . 177 19 19 ALA HA H 3.870 0.013 . 178 19 19 ALA HB H 1.416 0.013 . 179 19 19 ALA C C 178.529 0.000 . 180 19 19 ALA CA C 55.756 0.132 . 181 19 19 ALA CB C 17.990 0.192 . 182 19 19 ALA N N 123.108 0.077 . 183 20 20 THR H H 8.117 0.009 . 184 20 20 THR HA H 3.663 0.006 . 185 20 20 THR HB H 4.314 0.005 . 186 20 20 THR HG2 H 1.099 0.005 . 187 20 20 THR C C 176.162 0.000 . 188 20 20 THR CA C 68.387 0.091 . 189 20 20 THR CB C 67.691 0.094 . 190 20 20 THR CG2 C 21.210 0.104 . 191 20 20 THR N N 116.561 0.079 . 192 21 21 VAL H H 8.206 0.003 . 193 21 21 VAL HA H 3.517 0.007 . 194 21 21 VAL HB H 2.275 0.003 . 195 21 21 VAL HG1 H 0.867 0.003 . 196 21 21 VAL HG2 H 1.023 0.012 . 197 21 21 VAL C C 178.929 0.000 . 198 21 21 VAL CA C 67.390 0.182 . 199 21 21 VAL CB C 31.145 0.086 . 200 21 21 VAL CG1 C 21.338 0.155 . 201 21 21 VAL CG2 C 22.977 0.142 . 202 21 21 VAL N N 122.793 0.081 . 203 22 22 ILE H H 8.402 0.004 . 204 22 22 ILE HA H 3.548 0.008 . 205 22 22 ILE HB H 2.099 0.004 . 206 22 22 ILE HG12 H 1.919 0.006 . 207 22 22 ILE HG13 H 0.972 0.005 . 208 22 22 ILE HG2 H 0.857 0.008 . 209 22 22 ILE HD1 H 0.775 0.006 . 210 22 22 ILE C C 176.916 0.000 . 211 22 22 ILE CA C 66.387 0.125 . 212 22 22 ILE CB C 37.297 0.066 . 213 22 22 ILE CG1 C 29.301 0.074 . 214 22 22 ILE CG2 C 17.095 0.057 . 215 22 22 ILE CD1 C 13.607 0.103 . 216 22 22 ILE N N 124.529 0.066 . 217 23 23 VAL H H 8.420 0.003 . 218 23 23 VAL HA H 3.539 0.009 . 219 23 23 VAL HB H 2.261 0.007 . 220 23 23 VAL HG1 H 0.937 0.009 . 221 23 23 VAL HG2 H 1.088 0.009 . 222 23 23 VAL C C 177.502 0.000 . 223 23 23 VAL CA C 68.050 0.103 . 224 23 23 VAL CB C 31.248 0.047 . 225 23 23 VAL CG1 C 21.708 0.108 . 226 23 23 VAL CG2 C 23.427 0.099 . 227 23 23 VAL N N 121.558 0.054 . 228 24 24 ILE H H 8.570 0.005 . 229 24 24 ILE HA H 3.572 0.004 . 230 24 24 ILE HB H 1.927 0.002 . 231 24 24 ILE HG12 H 1.927 0.006 . 232 24 24 ILE HG13 H 1.102 0.005 . 233 24 24 ILE HG2 H 0.916 0.015 . 234 24 24 ILE HD1 H 0.815 0.005 . 235 24 24 ILE C C 177.511 0.000 . 236 24 24 ILE CA C 65.830 0.100 . 237 24 24 ILE CB C 37.270 0.057 . 238 24 24 ILE CG1 C 29.288 0.138 . 239 24 24 ILE CG2 C 17.495 0.165 . 240 24 24 ILE CD1 C 13.677 0.101 . 241 24 24 ILE N N 120.299 0.078 . 242 25 25 THR H H 8.137 0.004 . 243 25 25 THR HA H 3.690 0.008 . 244 25 25 THR HB H 4.319 0.007 . 245 25 25 THR HG2 H 1.139 0.007 . 246 25 25 THR C C 176.067 0.000 . 247 25 25 THR CA C 68.555 0.088 . 248 25 25 THR CB C 67.575 0.120 . 249 25 25 THR CG2 C 21.513 0.169 . 250 25 25 THR N N 119.146 0.071 . 251 26 26 LEU H H 8.309 0.004 . 252 26 26 LEU HA H 4.012 0.006 . 253 26 26 LEU HB2 H 2.035 0.005 . 254 26 26 LEU HB3 H 1.503 0.008 . 255 26 26 LEU HG H 1.963 0.005 . 256 26 26 LEU HD1 H 0.886 0.010 . 257 26 26 LEU HD2 H 0.859 0.004 . 258 26 26 LEU C C 179.051 0.000 . 259 26 26 LEU CA C 58.242 0.064 . 260 26 26 LEU CB C 41.834 0.121 . 261 26 26 LEU CG C 26.862 0.164 . 262 26 26 LEU CD1 C 25.426 0.145 . 263 26 26 LEU CD2 C 23.459 0.099 . 264 26 26 LEU N N 122.563 0.062 . 265 27 27 VAL H H 8.330 0.003 . 266 27 27 VAL HA H 3.627 0.010 . 267 27 27 VAL HB H 2.305 0.004 . 268 27 27 VAL HG1 H 0.951 0.009 . 269 27 27 VAL HG2 H 1.091 0.004 . 270 27 27 VAL C C 178.222 0.000 . 271 27 27 VAL CA C 66.517 0.099 . 272 27 27 VAL CB C 31.432 0.121 . 273 27 27 VAL CG1 C 21.595 0.066 . 274 27 27 VAL CG2 C 23.130 0.098 . 275 27 27 VAL N N 120.127 0.108 . 276 28 28 MET H H 8.345 0.003 . 277 28 28 MET HA H 4.273 0.006 . 278 28 28 MET HB2 H 2.329 0.008 . 279 28 28 MET HB3 H 2.071 0.008 . 280 28 28 MET HG2 H 2.711 0.005 . 281 28 28 MET HG3 H 2.711 0.005 . 282 28 28 MET HE H 2.087 0.009 . 283 28 28 MET C C 178.449 0.000 . 284 28 28 MET CA C 57.703 0.110 . 285 28 28 MET CB C 32.033 0.088 . 286 28 28 MET CG C 32.993 0.054 . 287 28 28 MET CE C 17.274 0.203 . 288 28 28 MET N N 119.574 0.069 . 289 29 29 LEU H H 8.187 0.004 . 290 29 29 LEU HA H 4.263 0.004 . 291 29 29 LEU HB2 H 1.936 0.004 . 292 29 29 LEU HB3 H 1.592 0.002 . 293 29 29 LEU HG H 1.962 0.004 . 294 29 29 LEU HD1 H 0.901 0.009 . 295 29 29 LEU HD2 H 0.898 0.005 . 296 29 29 LEU C C 178.103 0.000 . 297 29 29 LEU CA C 56.359 0.140 . 298 29 29 LEU CB C 42.366 0.161 . 299 29 29 LEU CG C 26.696 0.137 . 300 29 29 LEU CD1 C 25.870 0.094 . 301 29 29 LEU CD2 C 23.318 0.030 . 302 29 29 LEU N N 120.131 0.064 . 303 30 30 LYS H H 7.760 0.004 . 304 30 30 LYS HA H 4.314 0.004 . 305 30 30 LYS HB2 H 1.952 0.003 . 306 30 30 LYS HB3 H 1.952 0.003 . 307 30 30 LYS HG2 H 1.541 0.004 . 308 30 30 LYS HG3 H 1.541 0.004 . 309 30 30 LYS HD2 H 1.719 0.003 . 310 30 30 LYS HD3 H 1.719 0.003 . 311 30 30 LYS HE2 H 2.997 0.003 . 312 30 30 LYS HE3 H 2.997 0.003 . 313 30 30 LYS C C 176.630 0.000 . 314 30 30 LYS CA C 56.261 0.063 . 315 30 30 LYS CB C 32.581 0.064 . 316 30 30 LYS CG C 24.591 0.092 . 317 30 30 LYS CD C 28.666 0.103 . 318 30 30 LYS CE C 41.890 0.130 . 319 30 30 LYS N N 120.359 0.082 . 320 31 31 LYS H H 7.916 0.005 . 321 31 31 LYS HA H 4.314 0.005 . 322 31 31 LYS HB2 H 1.954 0.003 . 323 31 31 LYS HB3 H 1.954 0.003 . 324 31 31 LYS HG2 H 1.709 0.004 . 325 31 31 LYS HG3 H 1.537 0.004 . 326 31 31 LYS HD2 H 1.857 0.009 . 327 31 31 LYS HD3 H 1.857 0.009 . 328 31 31 LYS HE2 H 2.984 0.008 . 329 31 31 LYS HE3 H 2.984 0.008 . 330 31 31 LYS C C 175.436 0.000 . 331 31 31 LYS CA C 56.486 0.123 . 332 31 31 LYS CB C 32.701 0.077 . 333 31 31 LYS CG C 24.624 0.144 . 334 31 31 LYS CD C 29.017 0.178 . 335 31 31 LYS CE C 41.881 0.151 . 336 31 31 LYS N N 123.768 0.093 . 337 32 32 LYS H H 7.762 0.016 . 338 32 32 LYS HA H 4.138 0.004 . 339 32 32 LYS HB2 H 1.843 0.003 . 340 32 32 LYS HB3 H 1.758 0.004 . 341 32 32 LYS HG2 H 1.463 0.004 . 342 32 32 LYS HG3 H 1.463 0.004 . 343 32 32 LYS HD2 H 1.709 0.004 . 344 32 32 LYS HD3 H 1.709 0.004 . 345 32 32 LYS HE2 H 3.016 0.003 . 346 32 32 LYS HE3 H 3.016 0.003 . 347 32 32 LYS CA C 57.704 0.102 . 348 32 32 LYS CB C 33.554 0.097 . 349 32 32 LYS CG C 24.688 0.055 . 350 32 32 LYS CD C 28.864 0.089 . 351 32 32 LYS CE C 42.109 0.086 . 352 32 32 LYS N N 129.909 0.069 . stop_ save_