data_18080 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; structure of amyloid precursor protein's transmembrane domain ; _BMRB_accession_number 18080 _BMRB_flat_file_name bmr18080.str _Entry_type original _Submission_date 2011-11-15 _Accession_date 2011-11-15 _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 Nadezhdin Kirill D. . 2 Bocharova Olga V. . 3 Bocharov Eduard V. . 4 Arseniev Alexander A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 199 "13C chemical shifts" 138 "15N chemical shifts" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-01-25 original author . stop_ _Original_release_date 2012-01-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural and Dynamic Study of the Transmembrane Domain of the Amyloid Precursor Protein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nadezhdin Kirill D. . 2 Bocharova Olga V. . 3 Bocharov Eduard V. . 4 Arseniev Alexander A. . stop_ _Journal_abbreviation 'Acta Naturae' _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 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'amyloid precursor protein's transmembrane domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'amyloid precursor protein's transmembrane domain' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 4450.500 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 43 _Mol_residue_sequence ; GSQKLVFFAEDVGSNKGAII GLMVGGVVIATVIVITLVML KKK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLN 4 LYS 5 LEU 6 VAL 7 PHE 8 PHE 9 ALA 10 GLU 11 ASP 12 VAL 13 GLY 14 SER 15 ASN 16 LYS 17 GLY 18 ALA 19 ILE 20 ILE 21 GLY 22 LEU 23 MET 24 VAL 25 GLY 26 GLY 27 VAL 28 VAL 29 ILE 30 ALA 31 THR 32 VAL 33 ILE 34 VAL 35 ILE 36 THR 37 LEU 38 VAL 39 MET 40 LEU 41 LYS 42 LYS 43 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 97.67 122 97.62 97.62 6.52e-17 BMRB 18649 "wild type monomer" 65.12 32 100.00 100.00 4.88e-06 PDB 2LLM "Structure Of Amyloid Precursor Protein's Transmembrane Domain" 100.00 43 100.00 100.00 4.87e-18 PDB 2LOH "Dimeric Structure Of Transmembrane Domain Of Amyloid Precursor Protein In Micellar Environment" 100.00 43 100.00 100.00 4.87e-18 PDB 2LP1 "The Solution Nmr Structure Of The Transmembrane C-Terminal Domain Of The Amyloid Precursor Protein (C99)" 97.67 122 97.62 97.62 6.52e-17 PDB 2LZ3 "Solution Nmr Structure Of Transmembrane Domain Of Amyloid Precursor Protein Wt" 65.12 28 100.00 100.00 5.58e-06 PDB 5AEF "Electron Cryo-microscopy Of An Abeta(1-42)amyloid Fibril" 65.12 28 100.00 100.00 2.55e-08 DBJ BAA22264 "amyloid precursor protein [Homo sapiens]" 95.35 770 100.00 100.00 3.43e-16 DBJ BAA84580 "amyloid precursor protein [Sus scrofa]" 95.35 770 100.00 100.00 3.43e-16 DBJ BAB71958 "amyloid precursor protein [Homo sapiens]" 90.70 52 97.44 97.44 9.70e-15 DBJ BAC34997 "unnamed protein product [Mus musculus]" 95.35 218 100.00 100.00 4.86e-17 DBJ BAC36369 "unnamed protein product [Mus musculus]" 95.35 384 100.00 100.00 8.55e-17 EMBL CAA30050 "amyloid A4 protein [Homo sapiens]" 95.35 751 100.00 100.00 3.36e-16 EMBL CAA30488 "unnamed protein product [Rattus rattus]" 95.35 695 100.00 100.00 3.11e-16 EMBL CAA31830 "A4 amyloid protein precursor [Homo sapiens]" 95.35 695 100.00 100.00 3.11e-16 EMBL CAA39589 "amyloid precursor protein [Bos taurus]" 93.02 59 97.50 97.50 1.72e-15 EMBL CAA39590 "amyloid precursor protein [Canis lupus familiaris]" 90.70 58 97.44 97.44 9.20e-15 GB AAA35540 "amyloid protein, partial [Homo sapiens]" 97.67 97 97.62 97.62 3.81e-17 GB AAA36829 "amyloid b-protein precursor [Macaca fascicularis]" 95.35 695 100.00 100.00 3.11e-16 GB AAA37139 "beta-amyloid protein [Mus musculus]" 95.35 695 100.00 100.00 3.11e-16 GB AAA51722 "amyloid beta-protein precursor, partial [Homo sapiens]" 95.35 412 100.00 100.00 1.14e-16 GB AAA51726 "beta-amyloid A4, partial [Homo sapiens]" 95.35 264 100.00 100.00 3.32e-17 PIR A60045 "Alzheimer's disease amyloid beta/A4 protein precursor - dog (fragment)" 90.70 57 97.44 97.44 9.02e-15 PIR D60045 "Alzheimer's disease amyloid beta/A4 protein precursor - bovine (fragment)" 90.70 57 97.44 97.44 9.02e-15 PIR E60045 "Alzheimer's disease amyloid beta/A4 protein precursor - sheep (fragment)" 90.70 57 97.44 97.44 9.02e-15 PIR G60045 "Alzheimer's disease amyloid beta/A4 protein precursor - guinea pig (fragment)" 90.70 57 97.44 97.44 9.02e-15 PIR JH0773 "Alzheimer's disease amyloid beta protein precursor - African clawed frog" 95.35 747 97.56 100.00 1.42e-15 PRF 1303338A "amyloid A4 protein precursor" 95.35 695 100.00 100.00 3.11e-16 PRF 1403400A "amyloid protein A4" 95.35 751 100.00 100.00 3.36e-16 PRF 1507304A "beta amyloid peptide precursor" 95.35 412 100.00 100.00 1.14e-16 PRF 1507304B "beta amyloid peptide precursor" 95.35 574 100.00 100.00 2.43e-16 PRF 1507304C "beta amyloid peptide precursor" 95.35 165 100.00 100.00 3.75e-17 REF NP_000475 "amyloid beta A4 protein isoform a precursor [Homo sapiens]" 95.35 770 100.00 100.00 3.43e-16 REF NP_001005698 "amyloid beta A4 protein precursor [Xenopus (Silurana) tropicalis]" 95.35 750 97.56 100.00 1.43e-15 REF NP_001006601 "amyloid beta A4 protein isoform APP-770 precursor [Canis lupus familiaris]" 95.35 770 100.00 100.00 3.43e-16 REF NP_001013036 "amyloid beta A4 protein precursor [Pan troglodytes]" 95.35 770 100.00 100.00 3.43e-16 REF NP_001070264 "amyloid beta A4 protein precursor [Bos taurus]" 95.35 695 100.00 100.00 3.11e-16 SP O73683 "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" 95.35 780 97.56 100.00 7.76e-16 SP P05067 "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; AltName: Full=APPI; Short=APP; AltName: Full=Alzheimer disease amylo" 95.35 770 100.00 100.00 3.43e-16 SP P08592 "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" 95.35 770 100.00 100.00 3.43e-16 SP P12023 "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" 95.35 770 100.00 100.00 3.43e-16 SP P53601 "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" 95.35 770 100.00 100.00 3.43e-16 TPG DAA33655 "TPA: amyloid beta A4 protein [Bos taurus]" 95.35 695 100.00 100.00 3.11e-16 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 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 $entity 'recombinant technology' . Escherichia coli . pGEMEX-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'APPjmtm = peptide under investigations' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 0.3 1 '[U-100% 13C; U-100% 15N]' DPC . mM 21 70 '[U-100% 2H]' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 0.3 1 '[U-100% 15N]' DPC . mM 21 70 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' visualization stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address R.L.J.Keller . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _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 $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 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' 20 . mM pH 4.6 . pH pressure 1 . atm temperature 273 . 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 HNCO' '3D HNCA' '3D HN(CO)CA' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'amyloid precursor protein's transmembrane domain' _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 1 GLY HA2 H 4.018 0.000 1 2 1 1 GLY HA3 H 4.018 0.000 1 3 1 1 GLY CA C 40.899 0.000 1 4 2 2 SER H H 8.902 0.000 1 5 2 2 SER HA H 4.722 0.000 1 6 2 2 SER HB3 H 4.578 0.000 1 7 2 2 SER CA C 56.168 0.000 1 8 2 2 SER N N 116.055 0.000 1 9 3 3 GLN H H 8.817 0.000 1 10 3 3 GLN HA H 4.329 0.000 1 11 3 3 GLN HB3 H 2.168 0.000 1 12 3 3 GLN HG3 H 2.455 0.000 1 13 3 3 GLN HE21 H 7.521 0.000 2 14 3 3 GLN HE22 H 6.901 0.000 2 15 3 3 GLN CA C 54.674 0.000 1 16 3 3 GLN CB C 26.279 0.000 1 17 3 3 GLN CG C 31.474 0.000 1 18 3 3 GLN N N 123.740 0.000 1 19 3 3 GLN NE2 N 111.630 0.000 1 20 4 4 LYS H H 8.442 0.000 1 21 4 4 LYS HA H 4.286 0.000 1 22 4 4 LYS HB3 H 1.921 0.000 1 23 4 4 LYS HG3 H 1.658 0.000 2 24 4 4 LYS HD3 H 1.813 0.000 1 25 4 4 LYS HE3 H 3.085 0.000 1 26 4 4 LYS CA C 55.656 0.000 1 27 4 4 LYS CB C 30.427 0.000 1 28 4 4 LYS CG C 22.512 0.000 1 29 4 4 LYS CD C 26.538 0.000 1 30 4 4 LYS CE C 39.592 0.000 1 31 4 4 LYS N N 120.182 0.000 1 32 5 5 LEU H H 8.181 0.000 1 33 5 5 LEU HA H 4.333 0.000 1 34 5 5 LEU HB3 H 1.754 0.000 1 35 5 5 LEU HG H 1.844 0.000 1 36 5 5 LEU HD1 H 1.085 0.000 2 37 5 5 LEU HD2 H 1.013 0.000 2 38 5 5 LEU CA C 54.479 0.000 1 39 5 5 LEU CB C 39.457 0.000 1 40 5 5 LEU CG C 24.931 0.000 1 41 5 5 LEU CD1 C 22.432 0.000 1 42 5 5 LEU CD2 C 21.475 0.000 1 43 5 5 LEU N N 119.225 0.000 1 44 6 6 VAL H H 7.749 0.000 1 45 6 6 VAL HA H 3.859 0.000 1 46 6 6 VAL HB H 2.152 0.000 1 47 6 6 VAL HG1 H 1.045 0.000 1 48 6 6 VAL HG2 H 0.931 0.000 1 49 6 6 VAL CA C 62.483 0.000 1 50 6 6 VAL CB C 29.618 0.000 1 51 6 6 VAL CG1 C 19.438 0.000 1 52 6 6 VAL CG2 C 18.621 0.000 1 53 6 6 VAL N N 118.118 0.000 1 54 7 7 PHE H H 7.989 0.000 1 55 7 7 PHE HA H 4.511 0.000 1 56 7 7 PHE HB3 H 3.206 0.000 1 57 7 7 PHE HD1 H 7.256 0.000 1 58 7 7 PHE HD2 H 7.256 0.000 1 59 7 7 PHE CA C 57.016 0.000 1 60 7 7 PHE CB C 36.183 0.000 1 61 7 7 PHE N N 119.494 0.000 1 62 8 8 PHE H H 8.031 0.000 1 63 8 8 PHE HA H 4.445 0.000 1 64 8 8 PHE HB3 H 3.277 0.000 1 65 8 8 PHE HD1 H 7.278 0.000 1 66 8 8 PHE HD2 H 7.278 0.000 1 67 8 8 PHE CA C 57.437 0.000 1 68 8 8 PHE CB C 36.634 0.000 1 69 8 8 PHE N N 118.388 0.000 1 70 9 9 ALA H H 8.246 0.000 1 71 9 9 ALA HA H 4.066 0.000 1 72 9 9 ALA HB H 1.566 0.000 1 73 9 9 ALA CA C 52.027 0.000 1 74 9 9 ALA CB C 16.190 0.000 1 75 9 9 ALA N N 120.899 0.000 1 76 10 10 GLU H H 8.167 0.000 1 77 10 10 GLU HA H 4.239 0.000 1 78 10 10 GLU HB3 H 2.226 0.000 1 79 10 10 GLU HG3 H 2.699 0.000 2 80 10 10 GLU CA C 55.032 0.000 1 81 10 10 GLU CB C 26.033 0.000 1 82 10 10 GLU CG C 30.933 0.000 1 83 10 10 GLU N N 115.098 0.000 1 84 11 11 ASP H H 8.174 0.000 1 85 11 11 ASP HA H 4.711 0.000 1 86 11 11 ASP HB3 H 2.922 0.000 1 87 11 11 ASP CA C 52.033 0.000 1 88 11 11 ASP N N 118.059 0.000 1 89 12 12 VAL H H 7.846 0.000 1 90 12 12 VAL HA H 4.059 0.000 1 91 12 12 VAL HB H 2.174 0.000 1 92 12 12 VAL HG1 H 0.927 0.000 1 93 12 12 VAL HG2 H 0.927 0.000 1 94 12 12 VAL CA C 61.057 0.000 1 95 12 12 VAL CB C 29.513 0.000 1 96 12 12 VAL CG1 C 18.769 0.000 1 97 12 12 VAL N N 116.474 0.000 1 98 13 13 GLY H H 8.163 0.000 1 99 13 13 GLY HA2 H 3.995 0.000 1 100 13 13 GLY HA3 H 3.995 0.000 1 101 13 13 GLY CA C 43.545 0.000 1 102 13 13 GLY N N 107.383 0.000 1 103 14 14 SER H H 8.031 0.000 1 104 14 14 SER HA H 4.567 0.000 1 105 14 14 SER HB3 H 4.065 0.000 2 106 14 14 SER CA C 56.065 0.000 1 107 14 14 SER CB C 61.566 0.000 1 108 14 14 SER N N 113.723 0.000 1 109 15 15 ASN H H 8.334 0.000 1 110 15 15 ASN HA H 4.889 0.000 1 111 15 15 ASN HB3 H 3.018 0.000 2 112 15 15 ASN HD21 H 7.050 0.000 2 113 15 15 ASN HD22 H 7.792 0.000 2 114 15 15 ASN CA C 51.205 0.000 1 115 15 15 ASN CB C 36.680 0.000 1 116 15 15 ASN N N 120.384 0.000 1 117 15 15 ASN ND2 N 112.791 0.000 1 118 16 16 LYS H H 8.610 0.000 1 119 16 16 LYS HA H 4.159 0.000 1 120 16 16 LYS HB3 H 1.943 0.000 2 121 16 16 LYS HG3 H 1.628 0.000 2 122 16 16 LYS HD3 H 1.811 0.000 1 123 16 16 LYS HE3 H 3.074 0.000 1 124 16 16 LYS CA C 56.438 0.000 1 125 16 16 LYS CB C 30.170 0.000 1 126 16 16 LYS CG C 22.808 0.000 1 127 16 16 LYS CD C 26.639 0.000 1 128 16 16 LYS CE C 39.572 0.000 1 129 16 16 LYS N N 121.348 0.000 1 130 17 17 GLY H H 8.620 0.000 1 131 17 17 GLY HA2 H 4.018 0.000 2 132 17 17 GLY HA3 H 3.828 0.000 2 133 17 17 GLY CA C 44.775 0.000 1 134 17 17 GLY N N 106.755 0.000 1 135 18 18 ALA H H 8.099 0.000 1 136 18 18 ALA HA H 4.200 0.000 1 137 18 18 ALA HB H 1.579 0.000 1 138 18 18 ALA CA C 52.412 0.000 1 139 18 18 ALA CB C 16.212 0.000 1 140 18 18 ALA N N 122.574 0.000 1 141 19 19 ILE H H 7.899 0.000 1 142 19 19 ILE HA H 3.898 0.000 1 143 19 19 ILE HB H 2.133 0.000 1 144 19 19 ILE HG13 H 1.839 0.000 2 145 19 19 ILE HG2 H 1.069 0.000 1 146 19 19 ILE HD1 H 0.990 0.000 1 147 19 19 ILE CA C 61.770 0.000 1 148 19 19 ILE CB C 35.134 0.000 1 149 19 19 ILE CG1 C 26.553 0.000 1 150 19 19 ILE CG2 C 15.343 0.000 1 151 19 19 ILE CD1 C 10.376 0.000 1 152 19 19 ILE N N 116.264 0.000 1 153 20 20 ILE H H 8.210 0.000 1 154 20 20 ILE HA H 3.839 0.000 1 155 20 20 ILE HB H 2.110 0.000 1 156 20 20 ILE HG13 H 1.898 0.000 1 157 20 20 ILE HG2 H 1.014 0.000 1 158 20 20 ILE HD1 H 0.979 0.000 1 159 20 20 ILE CA C 62.615 0.000 1 160 20 20 ILE CB C 34.972 0.000 1 161 20 20 ILE CG1 C 26.816 0.000 1 162 20 20 ILE CG2 C 15.151 0.000 1 163 20 20 ILE CD1 C 10.600 0.000 1 164 20 20 ILE N N 119.344 0.000 1 165 21 21 GLY H H 8.531 0.000 1 166 21 21 GLY HA2 H 3.749 0.000 1 167 21 21 GLY HA3 H 3.749 0.000 1 168 21 21 GLY CA C 45.299 0.000 1 169 21 21 GLY N N 106.546 0.000 1 170 22 22 LEU H H 8.310 0.000 1 171 22 22 LEU HA H 4.122 0.000 1 172 22 22 LEU HB3 H 1.712 0.000 2 173 22 22 LEU HG H 1.953 0.000 1 174 22 22 LEU HD1 H 0.986 0.000 1 175 22 22 LEU CA C 55.894 0.000 1 176 22 22 LEU CB C 39.708 0.000 1 177 22 22 LEU CG C 24.534 0.000 1 178 22 22 LEU CD1 C 21.959 0.000 1 179 22 22 LEU N N 120.869 0.000 1 180 23 23 MET H H 8.263 0.000 1 181 23 23 MET HA H 4.167 0.000 1 182 23 23 MET HB3 H 2.414 0.000 2 183 23 23 MET HG3 H 2.503 0.000 2 184 23 23 MET CA C 56.961 0.000 1 185 23 23 MET CB C 30.421 0.000 1 186 23 23 MET CG C 30.513 0.000 1 187 23 23 MET N N 117.191 0.000 1 188 24 24 VAL H H 8.682 0.000 1 189 24 24 VAL HA H 3.601 0.000 1 190 24 24 VAL HB H 2.290 0.000 1 191 24 24 VAL HG1 H 0.962 0.000 1 192 24 24 VAL HG2 H 1.142 0.000 1 193 24 24 VAL CA C 64.681 0.000 1 194 24 24 VAL CB C 28.867 0.000 1 195 24 24 VAL CG1 C 18.855 0.000 1 196 24 24 VAL CG2 C 20.841 0.000 1 197 24 24 VAL N N 117.660 0.000 1 198 25 25 GLY H H 8.774 0.000 1 199 25 25 GLY HA2 H 3.669 0.000 1 200 25 25 GLY HA3 H 3.669 0.000 1 201 25 25 GLY CA C 45.063 0.000 1 202 25 25 GLY N N 106.038 0.000 1 203 26 26 GLY H H 8.806 0.000 1 204 26 26 GLY HA2 H 3.711 0.000 1 205 26 26 GLY HA3 H 3.711 0.000 1 206 26 26 GLY CA C 44.968 0.000 1 207 26 26 GLY N N 108.191 0.000 1 208 27 27 VAL H H 8.280 0.000 1 209 27 27 VAL HA H 3.697 0.000 1 210 27 27 VAL HB H 2.377 0.000 1 211 27 27 VAL HG1 H 1.138 0.000 1 212 27 27 VAL HG2 H 0.977 0.000 1 213 27 27 VAL CA C 64.557 0.000 1 214 27 27 VAL CB C 28.836 0.000 1 215 27 27 VAL CG1 C 20.692 0.000 1 216 27 27 VAL CG2 C 18.824 0.000 1 217 27 27 VAL N N 120.729 0.000 1 218 28 28 VAL H H 8.577 0.000 1 219 28 28 VAL HA H 3.563 0.000 1 220 28 28 VAL HB H 2.386 0.000 1 221 28 28 VAL HG1 H 1.103 0.000 1 222 28 28 VAL HG2 H 0.925 0.000 1 223 28 28 VAL CA C 65.280 0.000 1 224 28 28 VAL CB C 28.839 0.000 1 225 28 28 VAL CG1 C 20.598 0.000 1 226 28 28 VAL CG2 C 18.842 0.000 1 227 28 28 VAL N N 122.275 0.000 1 228 29 29 ILE H H 8.527 0.000 1 229 29 29 ILE HA H 3.661 0.000 1 230 29 29 ILE HB H 2.044 0.000 1 231 29 29 ILE HG13 H 1.841 0.000 2 232 29 29 ILE HG2 H 0.943 0.000 1 233 29 29 ILE HD1 H 0.838 0.000 1 234 29 29 ILE CA C 63.131 0.000 1 235 29 29 ILE CB C 34.769 0.000 1 236 29 29 ILE CG1 C 27.009 0.000 1 237 29 29 ILE CG2 C 14.864 0.000 1 238 29 29 ILE CD1 C 10.039 0.000 1 239 29 29 ILE N N 118.627 0.000 1 240 30 30 ALA H H 8.645 0.000 1 241 30 30 ALA HA H 3.973 0.000 1 242 30 30 ALA HB H 1.507 0.000 1 243 30 30 ALA CA C 53.382 0.000 1 244 30 30 ALA CB C 15.554 0.000 1 245 30 30 ALA N N 120.541 0.000 1 246 31 31 THR H H 8.238 0.000 1 247 31 31 THR HA H 3.775 0.000 1 248 31 31 THR HB H 4.399 0.000 1 249 31 31 THR HG2 H 1.212 0.000 1 250 31 31 THR CA C 66.027 0.000 1 251 31 31 THR CB C 65.255 0.000 1 252 31 31 THR CG2 C 19.020 0.000 1 253 31 31 THR N N 113.932 0.000 1 254 32 32 VAL H H 8.324 0.000 1 255 32 32 VAL HA H 3.609 0.000 1 256 32 32 VAL HB H 2.370 0.000 1 257 32 32 VAL HG1 H 1.121 0.000 2 258 32 32 VAL HG2 H 0.980 0.000 2 259 32 32 VAL CA C 64.669 0.000 1 260 32 32 VAL CB C 28.895 0.000 1 261 32 32 VAL CG1 C 20.428 0.000 1 262 32 32 VAL CG2 C 18.950 0.000 1 263 32 32 VAL N N 120.206 0.000 1 264 33 33 ILE H H 8.520 0.000 1 265 33 33 ILE HA H 3.657 0.000 1 266 33 33 ILE HB H 2.188 0.000 1 267 33 33 ILE HG12 H 2.021 0.000 2 268 33 33 ILE HG13 H 2.021 0.000 2 269 33 33 ILE HG2 H 0.954 0.000 1 270 33 33 ILE HD1 H 0.868 0.000 1 271 33 33 ILE CA C 63.841 0.000 1 272 33 33 ILE CB C 34.915 0.000 1 273 33 33 ILE CG2 C 14.741 0.000 1 274 33 33 ILE CD1 C 10.957 0.000 1 275 33 33 ILE N N 121.976 0.000 1 276 34 34 VAL H H 8.539 0.000 1 277 34 34 VAL HA H 3.638 0.000 1 278 34 34 VAL HB H 2.377 0.000 1 279 34 34 VAL HG1 H 1.190 0.000 2 280 34 34 VAL HG2 H 1.040 0.000 2 281 34 34 VAL CA C 65.678 0.000 1 282 34 34 VAL CB C 28.816 0.000 1 283 34 34 VAL CG1 C 20.968 0.000 1 284 34 34 VAL CG2 C 19.291 0.000 1 285 34 34 VAL N N 119.099 0.000 1 286 35 35 ILE H H 8.690 0.000 1 287 35 35 ILE HA H 3.666 0.000 1 288 35 35 ILE HB H 2.044 0.000 1 289 35 35 ILE HG13 H 2.004 0.000 2 290 35 35 ILE HG2 H 1.019 0.000 1 291 35 35 ILE HD1 H 0.884 0.000 1 292 35 35 ILE CA C 63.336 0.000 1 293 35 35 ILE CB C 35.060 0.000 1 294 35 35 ILE CG1 C 26.963 0.000 1 295 35 35 ILE CG2 C 15.215 0.000 1 296 35 35 ILE CD1 C 11.150 0.000 1 297 35 35 ILE N N 117.727 0.000 1 298 36 36 THR H H 8.267 0.000 1 299 36 36 THR HA H 3.776 0.000 1 300 36 36 THR HB H 4.410 0.000 1 301 36 36 THR HG2 H 1.211 0.000 1 302 36 36 THR CA C 66.196 0.000 1 303 36 36 THR CB C 65.191 0.000 1 304 36 36 THR CG2 C 18.879 0.000 1 305 36 36 THR N N 116.743 0.000 1 306 37 37 LEU H H 8.439 0.000 1 307 37 37 LEU HA H 4.122 0.000 1 308 37 37 LEU HB3 H 2.133 0.000 1 309 37 37 LEU HG H 2.067 0.000 1 310 37 37 LEU HD1 H 0.977 0.000 2 311 37 37 LEU HD2 H 0.995 0.000 2 312 37 37 LEU CA C 56.069 0.000 1 313 37 37 LEU CB C 39.675 0.000 1 314 37 37 LEU CG C 24.548 0.000 1 315 37 37 LEU CD1 C 20.921 0.000 1 316 37 37 LEU CD2 C 23.571 0.000 1 317 37 37 LEU N N 120.103 0.000 1 318 38 38 VAL H H 8.470 0.000 1 319 38 38 VAL HA H 3.722 0.000 1 320 38 38 VAL HB H 2.408 0.000 1 321 38 38 VAL HG1 H 1.186 0.000 1 322 38 38 VAL HG2 H 1.043 0.000 1 323 38 38 VAL CA C 64.267 0.000 1 324 38 38 VAL CB C 28.942 0.000 1 325 38 38 VAL CG1 C 20.886 0.000 1 326 38 38 VAL CG2 C 19.298 0.000 1 327 38 38 VAL N N 117.700 0.000 1 328 39 39 MET H H 8.513 0.000 1 329 39 39 MET HA H 4.351 0.000 1 330 39 39 MET HB3 H 2.410 0.000 2 331 39 39 MET HG3 H 2.794 0.000 1 332 39 39 MET CA C 55.609 0.000 1 333 39 39 MET CB C 29.560 0.000 1 334 39 39 MET CG C 30.560 0.000 1 335 39 39 MET N N 117.431 0.000 1 336 40 40 LEU H H 8.399 0.000 1 337 40 40 LEU HA H 4.329 0.000 1 338 40 40 LEU HB3 H 2.042 0.000 2 339 40 40 LEU HG H 2.065 0.000 1 340 40 40 LEU HD1 H 1.006 0.000 1 341 40 40 LEU CA C 54.309 0.000 1 342 40 40 LEU CB C 39.694 0.000 1 343 40 40 LEU CG C 24.533 0.000 1 344 40 40 LEU CD1 C 20.939 0.000 1 345 40 40 LEU N N 117.760 0.000 1 346 41 41 LYS H H 7.928 0.000 1 347 41 41 LYS HA H 4.343 0.000 1 348 41 41 LYS HB3 H 2.069 0.000 1 349 41 41 LYS HG3 H 1.627 0.000 1 350 41 41 LYS HD3 H 1.811 0.000 1 351 41 41 LYS HE3 H 3.107 0.000 1 352 41 41 LYS CA C 54.375 0.000 1 353 41 41 LYS CB C 30.149 0.000 1 354 41 41 LYS CG C 22.619 0.000 1 355 41 41 LYS CD C 26.740 0.000 1 356 41 41 LYS CE C 39.561 0.000 1 357 41 41 LYS N N 117.042 0.000 1 358 42 42 LYS H H 8.056 0.000 1 359 42 42 LYS HA H 4.411 0.000 1 360 42 42 LYS HB3 H 1.962 0.000 2 361 42 42 LYS HG3 H 1.613 0.000 1 362 42 42 LYS HD3 H 1.805 0.000 1 363 42 42 LYS HE3 H 3.086 0.000 1 364 42 42 LYS CA C 53.997 0.000 1 365 42 42 LYS CB C 30.417 0.000 1 366 42 42 LYS CG C 22.466 0.000 1 367 42 42 LYS CD C 26.448 0.000 1 368 42 42 LYS CE C 39.437 0.000 1 369 42 42 LYS N N 119.285 0.000 1 370 43 43 LYS H H 8.017 0.000 1 371 43 43 LYS HA H 4.400 0.000 1 372 43 43 LYS HB3 H 2.045 0.000 2 373 43 43 LYS HG3 H 1.615 0.000 1 374 43 43 LYS HD3 H 1.805 0.000 1 375 43 43 LYS HE3 H 3.097 0.000 1 376 43 43 LYS CA C 53.859 0.000 1 377 43 43 LYS CB C 30.407 0.000 1 378 43 43 LYS CG C 22.322 0.000 1 379 43 43 LYS CD C 26.516 0.000 1 380 43 43 LYS CE C 39.505 0.000 1 381 43 43 LYS N N 122.664 0.000 1 stop_ save_