data_34396 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of pore-forming amyloid-beta tetramers ; _BMRB_accession_number 34396 _BMRB_flat_file_name bmr34396.str _Entry_type original _Submission_date 2019-04-23 _Accession_date 2019-04-23 _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 Bardiaux B. . . 2 Ciudad S. . . 3 Carulla N. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 132 "13C chemical shifts" 368 "15N chemical shifts" 132 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-06-20 update BMRB 'update entry citation' 2019-09-30 original author 'original release' stop_ _Original_release_date 2019-09-25 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Abeta(1-42) Tetramer and Octamer Structures Reveal Edge Conductivity Pores as a Mechanism for Membrane Damage ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32541820 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ciudad Sonia . . 2 Puig Eduard . . 3 Botzanowski Thomas . . 4 Meigooni Moeen . . 5 Arango Andres S. . 6 Do Jimmy . . 7 Mayzel Maxim . . 8 Bayoumi Mariam . . 9 Chaignepain Stephane . . 10 Maglia Giovanni . . 11 Cianferani Sarah . . 12 Orekhov Vladislav . . 13 Tajkhorshid Emad . . 14 Bardiaux Benjamin . . 15 Carulla Natalia . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature communications' _Journal_volume 11 _Journal_issue 1 _Journal_ISSN 2041-1723 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3014 _Page_last 3014 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Amyloid beta A4 protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, 1' $entity_1 'entity_1, 2' $entity_1 'entity_1, 3' $entity_1 'entity_1, 4' $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 4520.087 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 42 _Mol_residue_sequence ; DAEFRHDSGYEVHHQKLVFF AEDVGSNKGAIIGLMVGGVV IA ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 ALA 3 GLU 4 PHE 5 ARG 6 HIS 7 ASP 8 SER 9 GLY 10 TYR 11 GLU 12 VAL 13 HIS 14 HIS 15 GLN 16 LYS 17 LEU 18 VAL 19 PHE 20 PHE 21 ALA 22 GLU 23 ASP 24 VAL 25 GLY 26 SER 27 ASN 28 LYS 29 GLY 30 ALA 31 ILE 32 ILE 33 GLY 34 LEU 35 MET 36 VAL 37 GLY 38 GLY 39 VAL 40 VAL 41 ILE 42 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'APP, A4, AD1' 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_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details '1 mM [U-15N] Amyloid-beta A4 protein, 10 mM [U-2H] TRIS-d11, 28.5 mM [U-2H] DPC-d38, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM [U-15N] TRIS-d11 10 mM [U-2H] DPC-d38 28.5 mM [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type micelle _Details '1 mM [U-13C; U-15N; U-2H] Amyloid-beta A4 protein, 10 mM [U-2H] TRIS-d11, 28.5 mM [U-2H] DPC-d38, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-13C; U-15N; U-2H]' TRIS-d11 10 mM [U-2H] DPC-d38 28.5 mM [U-2H] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type micelle _Details ; 1 mM [U-2H,13C,15N]-Ile-[13CH3]d1, Ala-[13CH3], Leu/Val-[13CH3]proR Amyloid-beta A4 protein, 10 mM [U-2H] TRIS-d11, 28.5 mM [U-2H] DPC-d38, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-2H,13C,15N]-Ile-[13CH3]d1, Ala-[13CH3], Leu/Val-[13CH3]proR' TRIS-d11 10 mM [U-2H] DPC-d38 28.5 mM [U-2H] stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type micelle _Details ; 1 mM [U-2H,15N]-Ile-[13CH3]d1, Ala-[13CH3], Leu/Val-[13CH3]proR Amyloid-beta A4 protein, 10 mM [U-2H] TRIS-d11, 28.5 mM [U-2H] DPC-d38, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-2H,15N]-Ile-[13CH3]d1, Ala-[13CH3], Leu/Val-[13CH3]proR' TRIS-d11 10 mM [U-2H] DPC-d38 28.5 mM [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_5 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 900 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(COCA)CB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_2 save_ save_3D_13C-HMQC-[1H,1H]-NOESY-13C-HMQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-HMQC-[1H,1H]-NOESY-13C-HMQC' _Sample_label $sample_2 save_ save_3D_(Hme)Cme([C]CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (Hme)Cme([C]CA)CO' _Sample_label $sample_3 save_ save_3D_(Hme)Cme([C]CA)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (Hme)Cme([C]CA)NH' _Sample_label $sample_3 save_ save_3D_Hme(Cme[C]CA)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Hme(Cme[C]CA)NH' _Sample_label $sample_3 save_ save_3D_(H)C-TOCSY-C-TOCSY-(C)H_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)C-TOCSY-C-TOCSY-(C)H' _Sample_label $sample_3 save_ save_3D_Hm-CmHm_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Hm-CmHm NOESY' _Sample_label $sample_4 save_ save_3D_Cm-CmHm_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Cm-CmHm NOESY' _Sample_label $sample_4 save_ save_3D_Hm-NH_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Hm-NH NOESY' _Sample_label $sample_4 save_ save_3D_Cm-NH_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Cm-NH NOESY' _Sample_label $sample_4 save_ save_2D_1H-15N_TROSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_1 save_ save_3D_HNCA_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_13C-HMQC-[1H,1H]-NOESY-13C-HMQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-HMQC-[1H,1H]-NOESY-13C-HMQC' _Sample_label $sample_2 save_ save_3D_Hm-CmHm_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Hm-CmHm NOESY' _Sample_label $sample_4 save_ save_3D_Cm-CmHm_NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Cm-CmHm NOESY' _Sample_label $sample_4 save_ save_3D_Hm-NH_NOESY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Hm-NH NOESY' _Sample_label $sample_4 save_ save_3D_Cm-NH_NOESY_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Cm-NH NOESY' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 8.5 . pH pressure 1 . atm temperature 310.15 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 9.5 . pH pressure 1 . atm temperature 310.15 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 _Reference_correction_type DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 'isotope effect' DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 . DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 . 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_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details 'Ca and Cb chemical shifts have been corrected for 2H isotope effect.' loop_ _Software_label $software_4 $software_5 stop_ loop_ _Experiment_label '2D 1H-15N TROSY' '3D HNCA' '3D HNCO' '3D HN(CO)CA' '3D HNCACB' '3D HN(COCA)CB' '3D 13C-HMQC-[1H,1H]-NOESY-13C-HMQC' '3D (Hme)Cme([C]CA)CO' '3D (Hme)Cme([C]CA)NH' '3D Hme(Cme[C]CA)NH' '3D (H)C-TOCSY-C-TOCSY-(C)H' '3D Hm-CmHm NOESY' '3D Cm-CmHm NOESY' '3D Hm-NH NOESY' '3D Cm-NH NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 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 CA C 49.3 . 1 2 2 2 ALA CB C 15.8 . 1 3 3 3 GLU H H 8.3 . 1 4 3 3 GLU C C 173.9 . 1 5 3 3 GLU CA C 53.3 . 1 6 3 3 GLU CB C 27.0 . 1 7 3 3 GLU N N 117.8 . 1 8 4 4 PHE H H 8.1 . 1 9 4 4 PHE C C 172.6 . 1 10 4 4 PHE CA C 54.3 . 1 11 4 4 PHE CB C 36.0 . 1 12 4 4 PHE N N 119.2 . 1 13 5 5 ARG H H 8.0 . 1 14 5 5 ARG C C 171.6 . 1 15 5 5 ARG CA C 52.4 . 1 16 5 5 ARG CB C 27.7 . 1 17 5 5 ARG N N 121.3 . 1 18 7 7 ASP CA C 51.0 . 1 19 7 7 ASP CB C 37.8 . 1 20 8 8 SER H H 8.2 . 1 21 8 8 SER C C 172.5 . 1 22 8 8 SER CA C 55.5 . 1 23 8 8 SER CB C 60.6 . 1 24 8 8 SER N N 113.9 . 1 25 9 9 GLY H H 8.4 . 1 26 9 9 GLY C C 171.2 . 1 27 9 9 GLY CA C 41.9 . 1 28 9 9 GLY N N 107.9 . 1 29 10 10 TYR H H 7.6 . 1 30 10 10 TYR C C 169.4 . 1 31 10 10 TYR CA C 53.0 . 1 32 10 10 TYR CB C 36.6 . 1 33 10 10 TYR N N 114.7 . 1 34 11 11 GLU H H 8.5 . 1 35 11 11 GLU C C 170.6 . 1 36 11 11 GLU CA C 52.0 . 1 37 11 11 GLU CB C 29.4 . 1 38 11 11 GLU N N 118.4 . 1 39 12 12 VAL H H 8.5 . 1 40 12 12 VAL C C 171.3 . 1 41 12 12 VAL CA C 57.7 . 1 42 12 12 VAL CB C 30.7 . 1 43 12 12 VAL N N 120.0 . 1 44 13 13 HIS H H 8.9 . 1 45 13 13 HIS C C 171.3 . 1 46 13 13 HIS CA C 51.9 . 1 47 13 13 HIS CB C 31.2 . 1 48 13 13 HIS N N 123.0 . 1 49 14 14 HIS H H 8.5 . 1 50 14 14 HIS C C 171.0 . 1 51 14 14 HIS CA C 52.5 . 1 52 14 14 HIS CB C 29.8 . 1 53 14 14 HIS N N 116.7 . 1 54 15 15 GLN H H 8.8 . 1 55 15 15 GLN C C 169.6 . 1 56 15 15 GLN CA C 52.1 . 1 57 15 15 GLN CB C 30.1 . 1 58 15 15 GLN N N 116.8 . 1 59 16 16 LYS H H 8.6 . 1 60 16 16 LYS C C 169.9 . 1 61 16 16 LYS CA C 50.2 . 1 62 16 16 LYS CB C 32.3 . 1 63 16 16 LYS N N 119.2 . 1 64 17 17 LEU H H 9.1 . 1 65 17 17 LEU C C 171.1 . 1 66 17 17 LEU CA C 51.5 . 1 67 17 17 LEU CB C 43.0 . 1 68 17 17 LEU N N 120.8 . 1 69 18 18 VAL H H 8.1 . 1 70 18 18 VAL C C 170.7 . 1 71 18 18 VAL CA C 57.1 . 1 72 18 18 VAL CB C 31.9 . 1 73 18 18 VAL N N 118.3 . 1 74 19 19 PHE H H 9.2 . 1 75 19 19 PHE C C 170.3 . 1 76 19 19 PHE CA C 53.3 . 1 77 19 19 PHE CB C 39.3 . 1 78 19 19 PHE N N 122.9 . 1 79 20 20 PHE H H 8.3 . 1 80 20 20 PHE C C 169.0 . 1 81 20 20 PHE CA C 52.3 . 1 82 20 20 PHE CB C 38.1 . 1 83 20 20 PHE N N 120.5 . 1 84 21 21 ALA H H 8.8 . 1 85 21 21 ALA C C 170.2 . 1 86 21 21 ALA CA C 47.4 . 1 87 21 21 ALA CB C 17.8 . 1 88 21 21 ALA N N 124.8 . 1 89 22 22 GLU H H 8.5 . 1 90 22 22 GLU C C 171.9 . 1 91 22 22 GLU CA C 54.4 . 1 92 22 22 GLU CB C 27.5 . 1 93 22 22 GLU N N 119.6 . 1 94 23 23 ASP H H 8.0 . 1 95 23 23 ASP C C 172.0 . 1 96 23 23 ASP CA C 50.1 . 1 97 23 23 ASP CB C 38.4 . 1 98 23 23 ASP N N 115.2 . 1 99 24 24 VAL H H 8.6 . 1 100 24 24 VAL C C 172.9 . 1 101 24 24 VAL CA C 58.1 . 1 102 24 24 VAL CB C 28.1 . 1 103 24 24 VAL N N 116.7 . 1 104 25 25 GLY H H 8.2 . 1 105 25 25 GLY C C 171.9 . 1 106 25 25 GLY CA C 41.4 . 1 107 25 25 GLY N N 107.9 . 1 108 26 26 SER H H 8.8 . 1 109 26 26 SER N N 113.1 . 1 110 27 27 ASN CA C 50.1 . 1 111 27 27 ASN CB C 34.7 . 1 112 28 28 LYS H H 7.8 . 1 113 28 28 LYS C C 171.0 . 1 114 28 28 LYS CA C 52.0 . 1 115 28 28 LYS CB C 31.6 . 1 116 28 28 LYS N N 116.7 . 1 117 29 29 GLY H H 8.7 . 1 118 29 29 GLY C C 172.0 . 1 119 29 29 GLY CA C 40.5 . 1 120 29 29 GLY N N 107.2 . 1 121 30 30 ALA H H 8.7 . 1 122 30 30 ALA C C 168.0 . 1 123 30 30 ALA CA C 47.3 . 1 124 30 30 ALA CB C 20.5 . 1 125 30 30 ALA N N 115.9 . 1 126 31 31 ILE H H 8.8 . 1 127 31 31 ILE C C 172.4 . 1 128 31 31 ILE CA C 57.0 . 1 129 31 31 ILE CB C 38.2 . 1 130 31 31 ILE N N 118.2 . 1 131 32 32 ILE H H 8.8 . 1 132 32 32 ILE C C 170.2 . 1 133 32 32 ILE CA C 56.5 . 1 134 32 32 ILE CB C 38.5 . 1 135 32 32 ILE N N 123.3 . 1 136 33 33 GLY H H 8.8 . 1 137 33 33 GLY C C 170.9 . 1 138 33 33 GLY CA C 41.1 . 1 139 33 33 GLY N N 109.6 . 1 140 34 34 LEU H H 9.2 . 1 141 34 34 LEU C C 167.5 . 1 142 34 34 LEU CA C 51.0 . 1 143 34 34 LEU CB C 44.0 . 1 144 34 34 LEU N N 120.5 . 1 145 35 35 MET H H 9.3 . 1 146 35 35 MET C C 171.0 . 1 147 35 35 MET CA C 51.8 . 1 148 35 35 MET CB C 32.9 . 1 149 35 35 MET N N 120.0 . 1 150 36 36 VAL H H 8.7 . 1 151 36 36 VAL C C 170.3 . 1 152 36 36 VAL CA C 55.6 . 1 153 36 36 VAL CB C 32.0 . 1 154 36 36 VAL N N 116.7 . 1 155 37 37 GLY H H 9.0 . 1 156 37 37 GLY C C 171.0 . 1 157 37 37 GLY CA C 41.7 . 1 158 37 37 GLY N N 108.0 . 1 159 38 38 GLY H H 9.1 . 1 160 38 38 GLY C C 167.5 . 1 161 38 38 GLY CA C 42.5 . 1 162 38 38 GLY N N 105.0 . 1 163 39 39 VAL H H 9.3 . 1 164 39 39 VAL C C 167.3 . 1 165 39 39 VAL CA C 56.5 . 1 166 39 39 VAL CB C 32.4 . 1 167 39 39 VAL N N 116.3 . 1 168 40 40 VAL H H 8.7 . 1 169 40 40 VAL C C 169.9 . 1 170 40 40 VAL CA C 57.8 . 1 171 40 40 VAL CB C 30.4 . 1 172 40 40 VAL N N 122.7 . 1 173 41 41 ILE H H 9.1 . 1 174 41 41 ILE C C 172.3 . 1 175 41 41 ILE CA C 57.8 . 1 176 41 41 ILE CB C 35.3 . 1 177 41 41 ILE N N 127.3 . 1 178 42 42 ALA H H 7.9 . 1 179 42 42 ALA C C 171.2 . 1 180 42 42 ALA CA C 50.9 . 1 181 42 42 ALA CB C 17.2 . 1 182 42 42 ALA N N 132.9 . 1 stop_ save_ save_assigned_chemical_shifts_1_3 _Saveframe_category assigned_chemical_shifts _Details 'Ca and Cb chemical shifts have been corrected for 2H isotope effect.' loop_ _Software_label $software_4 $software_5 stop_ loop_ _Experiment_label '2D 1H-15N TROSY' '3D HNCA' '3D HNCO' '3D HN(CO)CA' '3D HNCACB' '3D HN(COCA)CB' '3D 13C-HMQC-[1H,1H]-NOESY-13C-HMQC' '3D (Hme)Cme([C]CA)CO' '3D (Hme)Cme([C]CA)NH' '3D Hme(Cme[C]CA)NH' '3D (H)C-TOCSY-C-TOCSY-(C)H' '3D Hm-CmHm NOESY' '3D Cm-CmHm NOESY' '3D Hm-NH NOESY' '3D Cm-NH NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 3' _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 CA C 49.3 . 1 2 2 2 ALA CB C 15.8 . 1 3 3 3 GLU H H 8.3 . 1 4 3 3 GLU C C 173.9 . 1 5 3 3 GLU CA C 53.3 . 1 6 3 3 GLU CB C 27.0 . 1 7 3 3 GLU N N 117.8 . 1 8 4 4 PHE H H 8.1 . 1 9 4 4 PHE C C 172.6 . 1 10 4 4 PHE CA C 54.3 . 1 11 4 4 PHE CB C 36.0 . 1 12 4 4 PHE N N 119.2 . 1 13 5 5 ARG H H 8.0 . 1 14 5 5 ARG C C 171.6 . 1 15 5 5 ARG CA C 52.4 . 1 16 5 5 ARG CB C 27.7 . 1 17 5 5 ARG N N 121.3 . 1 18 7 7 ASP CA C 51.0 . 1 19 7 7 ASP CB C 37.8 . 1 20 8 8 SER H H 8.2 . 1 21 8 8 SER C C 172.5 . 1 22 8 8 SER CA C 55.5 . 1 23 8 8 SER CB C 60.6 . 1 24 8 8 SER N N 113.9 . 1 25 9 9 GLY H H 8.4 . 1 26 9 9 GLY C C 171.2 . 1 27 9 9 GLY CA C 41.9 . 1 28 9 9 GLY N N 107.9 . 1 29 10 10 TYR H H 7.6 . 1 30 10 10 TYR C C 169.4 . 1 31 10 10 TYR CA C 53.0 . 1 32 10 10 TYR CB C 36.6 . 1 33 10 10 TYR N N 114.7 . 1 34 11 11 GLU H H 8.5 . 1 35 11 11 GLU C C 170.6 . 1 36 11 11 GLU CA C 52.0 . 1 37 11 11 GLU CB C 29.4 . 1 38 11 11 GLU N N 118.4 . 1 39 12 12 VAL H H 8.5 . 1 40 12 12 VAL C C 171.3 . 1 41 12 12 VAL CA C 57.7 . 1 42 12 12 VAL CB C 30.7 . 1 43 12 12 VAL N N 120.0 . 1 44 13 13 HIS H H 8.9 . 1 45 13 13 HIS C C 171.3 . 1 46 13 13 HIS CA C 51.9 . 1 47 13 13 HIS CB C 31.2 . 1 48 13 13 HIS N N 123.0 . 1 49 14 14 HIS H H 8.5 . 1 50 14 14 HIS C C 171.0 . 1 51 14 14 HIS CA C 52.5 . 1 52 14 14 HIS CB C 29.8 . 1 53 14 14 HIS N N 116.7 . 1 54 15 15 GLN H H 8.8 . 1 55 15 15 GLN C C 169.6 . 1 56 15 15 GLN CA C 52.1 . 1 57 15 15 GLN CB C 30.1 . 1 58 15 15 GLN N N 116.8 . 1 59 16 16 LYS H H 8.6 . 1 60 16 16 LYS C C 169.9 . 1 61 16 16 LYS CA C 50.2 . 1 62 16 16 LYS CB C 32.3 . 1 63 16 16 LYS N N 119.2 . 1 64 17 17 LEU H H 9.1 . 1 65 17 17 LEU C C 171.1 . 1 66 17 17 LEU CA C 51.5 . 1 67 17 17 LEU CB C 43.0 . 1 68 17 17 LEU N N 120.8 . 1 69 18 18 VAL H H 8.1 . 1 70 18 18 VAL C C 170.7 . 1 71 18 18 VAL CA C 57.1 . 1 72 18 18 VAL CB C 31.9 . 1 73 18 18 VAL N N 118.3 . 1 74 19 19 PHE H H 9.2 . 1 75 19 19 PHE C C 170.3 . 1 76 19 19 PHE CA C 53.3 . 1 77 19 19 PHE CB C 39.3 . 1 78 19 19 PHE N N 122.9 . 1 79 20 20 PHE H H 8.3 . 1 80 20 20 PHE C C 169.0 . 1 81 20 20 PHE CA C 52.3 . 1 82 20 20 PHE CB C 38.1 . 1 83 20 20 PHE N N 120.5 . 1 84 21 21 ALA H H 8.8 . 1 85 21 21 ALA C C 170.2 . 1 86 21 21 ALA CA C 47.4 . 1 87 21 21 ALA CB C 17.8 . 1 88 21 21 ALA N N 124.8 . 1 89 22 22 GLU H H 8.5 . 1 90 22 22 GLU C C 171.9 . 1 91 22 22 GLU CA C 54.4 . 1 92 22 22 GLU CB C 27.5 . 1 93 22 22 GLU N N 119.6 . 1 94 23 23 ASP H H 8.0 . 1 95 23 23 ASP C C 172.0 . 1 96 23 23 ASP CA C 50.1 . 1 97 23 23 ASP CB C 38.4 . 1 98 23 23 ASP N N 115.2 . 1 99 24 24 VAL H H 8.6 . 1 100 24 24 VAL C C 172.9 . 1 101 24 24 VAL CA C 58.1 . 1 102 24 24 VAL CB C 28.1 . 1 103 24 24 VAL N N 116.7 . 1 104 25 25 GLY H H 8.2 . 1 105 25 25 GLY C C 171.9 . 1 106 25 25 GLY CA C 41.4 . 1 107 25 25 GLY N N 107.9 . 1 108 26 26 SER H H 8.8 . 1 109 26 26 SER N N 113.1 . 1 110 27 27 ASN CA C 50.1 . 1 111 27 27 ASN CB C 34.7 . 1 112 28 28 LYS H H 7.8 . 1 113 28 28 LYS C C 171.0 . 1 114 28 28 LYS CA C 52.0 . 1 115 28 28 LYS CB C 31.6 . 1 116 28 28 LYS N N 116.7 . 1 117 29 29 GLY H H 8.7 . 1 118 29 29 GLY C C 172.0 . 1 119 29 29 GLY CA C 40.5 . 1 120 29 29 GLY N N 107.2 . 1 121 30 30 ALA H H 8.7 . 1 122 30 30 ALA C C 168.0 . 1 123 30 30 ALA CA C 47.3 . 1 124 30 30 ALA CB C 20.5 . 1 125 30 30 ALA N N 115.9 . 1 126 31 31 ILE H H 8.8 . 1 127 31 31 ILE C C 172.4 . 1 128 31 31 ILE CA C 57.0 . 1 129 31 31 ILE CB C 38.2 . 1 130 31 31 ILE N N 118.2 . 1 131 32 32 ILE H H 8.8 . 1 132 32 32 ILE C C 170.2 . 1 133 32 32 ILE CA C 56.5 . 1 134 32 32 ILE CB C 38.5 . 1 135 32 32 ILE N N 123.3 . 1 136 33 33 GLY H H 8.8 . 1 137 33 33 GLY C C 170.9 . 1 138 33 33 GLY CA C 41.1 . 1 139 33 33 GLY N N 109.6 . 1 140 34 34 LEU H H 9.2 . 1 141 34 34 LEU C C 167.5 . 1 142 34 34 LEU CA C 51.0 . 1 143 34 34 LEU CB C 44.0 . 1 144 34 34 LEU N N 120.5 . 1 145 35 35 MET H H 9.3 . 1 146 35 35 MET C C 171.0 . 1 147 35 35 MET CA C 51.8 . 1 148 35 35 MET CB C 32.9 . 1 149 35 35 MET N N 120.0 . 1 150 36 36 VAL H H 8.7 . 1 151 36 36 VAL C C 170.3 . 1 152 36 36 VAL CA C 55.6 . 1 153 36 36 VAL CB C 32.0 . 1 154 36 36 VAL N N 116.7 . 1 155 37 37 GLY H H 9.0 . 1 156 37 37 GLY C C 171.0 . 1 157 37 37 GLY CA C 41.7 . 1 158 37 37 GLY N N 108.0 . 1 159 38 38 GLY H H 9.1 . 1 160 38 38 GLY C C 167.5 . 1 161 38 38 GLY CA C 42.5 . 1 162 38 38 GLY N N 105.0 . 1 163 39 39 VAL H H 9.3 . 1 164 39 39 VAL C C 167.3 . 1 165 39 39 VAL CA C 56.5 . 1 166 39 39 VAL CB C 32.4 . 1 167 39 39 VAL N N 116.3 . 1 168 40 40 VAL H H 8.7 . 1 169 40 40 VAL C C 169.9 . 1 170 40 40 VAL CA C 57.8 . 1 171 40 40 VAL CB C 30.4 . 1 172 40 40 VAL N N 122.7 . 1 173 41 41 ILE H H 9.1 . 1 174 41 41 ILE C C 172.3 . 1 175 41 41 ILE CA C 57.8 . 1 176 41 41 ILE CB C 35.3 . 1 177 41 41 ILE N N 127.3 . 1 178 42 42 ALA H H 7.9 . 1 179 42 42 ALA C C 171.2 . 1 180 42 42 ALA CA C 50.9 . 1 181 42 42 ALA CB C 17.2 . 1 182 42 42 ALA N N 132.9 . 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details 'Ca and Cb chemical shifts have been corrected for 2H isotope effect.' loop_ _Software_label $software_4 $software_5 stop_ loop_ _Experiment_label '2D 1H-15N TROSY' '3D HNCA' '3D HNCO' '3D HN(CO)CA' '3D HNCACB' '3D HN(COCA)CB' '3D 13C-HMQC-[1H,1H]-NOESY-13C-HMQC' '3D (Hme)Cme([C]CA)CO' '3D (Hme)Cme([C]CA)NH' '3D Hme(Cme[C]CA)NH' '3D (H)C-TOCSY-C-TOCSY-(C)H' '3D Hm-CmHm NOESY' '3D Cm-CmHm NOESY' '3D Hm-NH NOESY' '3D Cm-NH NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 2' _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 8 8 SER H H 7.9 . 1 2 8 8 SER N N 114.9 . 1 3 9 9 GLY CA C 41.9 . 1 4 10 10 TYR H H 8.1 . 1 5 10 10 TYR CA C 55.1 . 1 6 10 10 TYR CB C 35.0 . 1 7 10 10 TYR N N 120.2 . 1 8 11 11 GLU H H 8.4 . 1 9 11 11 GLU C C 172.4 . 1 10 11 11 GLU CA C 54.2 . 1 11 11 11 GLU CB C 26.6 . 1 12 11 11 GLU N N 119.8 . 1 13 12 12 VAL H H 7.9 . 1 14 12 12 VAL C C 173.3 . 1 15 12 12 VAL CA C 60.0 . 1 16 12 12 VAL CB C 29.0 . 1 17 12 12 VAL N N 117.8 . 1 18 16 16 LYS CA C 54.3 . 1 19 16 16 LYS CB C 29.4 . 1 20 17 17 LEU H H 8.0 . 1 21 17 17 LEU C C 173.5 . 1 22 17 17 LEU CA C 52.9 . 1 23 17 17 LEU CB C 38.8 . 1 24 17 17 LEU N N 119.0 . 1 25 18 18 VAL H H 7.8 . 1 26 18 18 VAL C C 171.0 . 1 27 18 18 VAL CA C 60.8 . 1 28 18 18 VAL CB C 29.0 . 1 29 18 18 VAL N N 116.7 . 1 30 19 19 PHE H H 7.9 . 1 31 19 19 PHE C C 172.9 . 1 32 19 19 PHE CA C 55.5 . 1 33 19 19 PHE CB C 35.6 . 1 34 19 19 PHE N N 118.6 . 1 35 20 20 PHE H H 7.9 . 1 36 20 20 PHE C C 172.6 . 1 37 20 20 PHE CA C 55.4 . 1 38 20 20 PHE CB C 35.8 . 1 39 20 20 PHE N N 119.4 . 1 40 21 21 ALA H H 8.1 . 1 41 21 21 ALA C C 172.2 . 1 42 21 21 ALA CA C 50.1 . 1 43 21 21 ALA CB C 17.8 . 1 44 21 21 ALA N N 120.2 . 1 45 22 22 GLU H H 8.1 . 1 46 22 22 GLU C C 174.5 . 1 47 22 22 GLU CA C 54.5 . 1 48 22 22 GLU CB C 26.8 . 1 49 22 22 GLU N N 116.0 . 1 50 23 23 ASP H H 8.0 . 1 51 23 23 ASP C C 173.4 . 1 52 23 23 ASP CA C 51.8 . 1 53 23 23 ASP CB C 37.9 . 1 54 23 23 ASP N N 117.6 . 1 55 24 24 VAL H H 7.9 . 1 56 24 24 VAL C C 173.7 . 1 57 24 24 VAL CA C 60.5 . 1 58 24 24 VAL CB C 28.7 . 1 59 24 24 VAL N N 117.1 . 1 60 25 25 GLY H H 8.3 . 1 61 25 25 GLY N N 106.9 . 1 62 26 26 SER H H 7.8 . 1 63 26 26 SER N N 113.3 . 1 64 28 28 LYS H H 8.1 . 1 65 28 28 LYS C C 171.0 . 1 66 28 28 LYS CA C 53.0 . 1 67 28 28 LYS CB C 29.6 . 1 68 28 28 LYS N N 118.4 . 1 69 29 29 GLY H H 8.3 . 1 70 29 29 GLY C C 173.1 . 1 71 29 29 GLY CA C 41.1 . 1 72 29 29 GLY N N 108.6 . 1 73 30 30 ALA H H 8.3 . 1 74 30 30 ALA C C 169.7 . 1 75 30 30 ALA CA C 48.7 . 1 76 30 30 ALA CB C 18.5 . 1 77 30 30 ALA N N 119.7 . 1 78 31 31 ILE H H 8.9 . 1 79 31 31 ILE C C 172.1 . 1 80 31 31 ILE CA C 57.4 . 1 81 31 31 ILE CB C 38.7 . 1 82 31 31 ILE N N 117.6 . 1 83 32 32 ILE H H 8.7 . 1 84 32 32 ILE C C 171.1 . 1 85 32 32 ILE CA C 56.7 . 1 86 32 32 ILE CB C 38.1 . 1 87 32 32 ILE N N 123.0 . 1 88 33 33 GLY H H 9.3 . 1 89 33 33 GLY C C 171.3 . 1 90 33 33 GLY CA C 42.1 . 1 91 33 33 GLY N N 109.9 . 1 92 34 34 LEU H H 9.1 . 1 93 34 34 LEU C C 171.3 . 1 94 34 34 LEU CA C 50.4 . 1 95 34 34 LEU CB C 44.8 . 1 96 34 34 LEU N N 119.3 . 1 97 35 35 MET H H 9.0 . 1 98 35 35 MET C C 170.8 . 1 99 35 35 MET CA C 50.8 . 1 100 35 35 MET CB C 33.6 . 1 101 35 35 MET N N 117.4 . 1 102 36 36 VAL H H 8.9 . 1 103 36 36 VAL C C 172.4 . 1 104 36 36 VAL CA C 57.0 . 1 105 36 36 VAL CB C 31.9 . 1 106 36 36 VAL N N 118.1 . 1 107 37 37 GLY H H 9.1 . 1 108 37 37 GLY C C 170.6 . 1 109 37 37 GLY CA C 41.6 . 1 110 37 37 GLY N N 109.3 . 1 111 38 38 GLY H H 9.1 . 1 112 38 38 GLY C C 167.6 . 1 113 38 38 GLY CA C 41.8 . 1 114 38 38 GLY N N 104.4 . 1 115 39 39 VAL H H 8.9 . 1 116 39 39 VAL C C 166.9 . 1 117 39 39 VAL CA C 55.6 . 1 118 39 39 VAL CB C 32.4 . 1 119 39 39 VAL N N 116.1 . 1 120 40 40 VAL H H 8.7 . 1 121 40 40 VAL C C 169.4 . 1 122 40 40 VAL CA C 57.8 . 1 123 40 40 VAL CB C 31.6 . 1 124 40 40 VAL N N 122.2 . 1 125 41 41 ILE H H 9.1 . 1 126 41 41 ILE C C 171.2 . 1 127 41 41 ILE CA C 57.0 . 1 128 41 41 ILE CB C 37.2 . 1 129 41 41 ILE N N 125.6 . 1 130 42 42 ALA H H 8.5 . 1 131 42 42 ALA C C 171.4 . 1 132 42 42 ALA CA C 50.8 . 1 133 42 42 ALA CB C 18.4 . 1 134 42 42 ALA N N 130.6 . 1 stop_ save_ save_assigned_chemical_shifts_1_4 _Saveframe_category assigned_chemical_shifts _Details 'Ca and Cb chemical shifts have been corrected for 2H isotope effect.' loop_ _Software_label $software_4 $software_5 stop_ loop_ _Experiment_label '2D 1H-15N TROSY' '3D HNCA' '3D HNCO' '3D HN(CO)CA' '3D HNCACB' '3D HN(COCA)CB' '3D 13C-HMQC-[1H,1H]-NOESY-13C-HMQC' '3D (Hme)Cme([C]CA)CO' '3D (Hme)Cme([C]CA)NH' '3D Hme(Cme[C]CA)NH' '3D (H)C-TOCSY-C-TOCSY-(C)H' '3D Hm-CmHm NOESY' '3D Cm-CmHm NOESY' '3D Hm-NH NOESY' '3D Cm-NH NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 4' _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 8 8 SER H H 7.9 . 1 2 8 8 SER N N 114.9 . 1 3 9 9 GLY CA C 41.9 . 1 4 10 10 TYR H H 8.1 . 1 5 10 10 TYR CA C 55.1 . 1 6 10 10 TYR CB C 35.0 . 1 7 10 10 TYR N N 120.2 . 1 8 11 11 GLU H H 8.4 . 1 9 11 11 GLU C C 172.4 . 1 10 11 11 GLU CA C 54.2 . 1 11 11 11 GLU CB C 26.6 . 1 12 11 11 GLU N N 119.8 . 1 13 12 12 VAL H H 7.9 . 1 14 12 12 VAL C C 173.3 . 1 15 12 12 VAL CA C 60.0 . 1 16 12 12 VAL CB C 29.0 . 1 17 12 12 VAL N N 117.8 . 1 18 16 16 LYS CA C 54.3 . 1 19 16 16 LYS CB C 29.4 . 1 20 17 17 LEU H H 8.0 . 1 21 17 17 LEU C C 173.5 . 1 22 17 17 LEU CA C 52.9 . 1 23 17 17 LEU CB C 38.8 . 1 24 17 17 LEU N N 119.0 . 1 25 18 18 VAL H H 7.8 . 1 26 18 18 VAL C C 171.0 . 1 27 18 18 VAL CA C 60.8 . 1 28 18 18 VAL CB C 29.0 . 1 29 18 18 VAL N N 116.7 . 1 30 19 19 PHE H H 7.9 . 1 31 19 19 PHE C C 172.9 . 1 32 19 19 PHE CA C 55.5 . 1 33 19 19 PHE CB C 35.6 . 1 34 19 19 PHE N N 118.6 . 1 35 20 20 PHE H H 7.9 . 1 36 20 20 PHE C C 172.6 . 1 37 20 20 PHE CA C 55.4 . 1 38 20 20 PHE CB C 35.8 . 1 39 20 20 PHE N N 119.4 . 1 40 21 21 ALA H H 8.1 . 1 41 21 21 ALA C C 172.2 . 1 42 21 21 ALA CA C 50.1 . 1 43 21 21 ALA CB C 17.8 . 1 44 21 21 ALA N N 120.2 . 1 45 22 22 GLU H H 8.1 . 1 46 22 22 GLU C C 174.5 . 1 47 22 22 GLU CA C 54.5 . 1 48 22 22 GLU CB C 26.8 . 1 49 22 22 GLU N N 116.0 . 1 50 23 23 ASP H H 8.0 . 1 51 23 23 ASP C C 173.4 . 1 52 23 23 ASP CA C 51.8 . 1 53 23 23 ASP CB C 37.9 . 1 54 23 23 ASP N N 117.6 . 1 55 24 24 VAL H H 7.9 . 1 56 24 24 VAL C C 173.7 . 1 57 24 24 VAL CA C 60.5 . 1 58 24 24 VAL CB C 28.7 . 1 59 24 24 VAL N N 117.1 . 1 60 25 25 GLY H H 8.3 . 1 61 25 25 GLY N N 106.9 . 1 62 26 26 SER H H 7.8 . 1 63 26 26 SER N N 113.3 . 1 64 28 28 LYS H H 8.1 . 1 65 28 28 LYS C C 171.0 . 1 66 28 28 LYS CA C 53.0 . 1 67 28 28 LYS CB C 29.6 . 1 68 28 28 LYS N N 118.4 . 1 69 29 29 GLY H H 8.3 . 1 70 29 29 GLY C C 173.1 . 1 71 29 29 GLY CA C 41.1 . 1 72 29 29 GLY N N 108.6 . 1 73 30 30 ALA H H 8.3 . 1 74 30 30 ALA C C 169.7 . 1 75 30 30 ALA CA C 48.7 . 1 76 30 30 ALA CB C 18.5 . 1 77 30 30 ALA N N 119.7 . 1 78 31 31 ILE H H 8.9 . 1 79 31 31 ILE C C 172.1 . 1 80 31 31 ILE CA C 57.4 . 1 81 31 31 ILE CB C 38.7 . 1 82 31 31 ILE N N 117.6 . 1 83 32 32 ILE H H 8.7 . 1 84 32 32 ILE C C 171.1 . 1 85 32 32 ILE CA C 56.7 . 1 86 32 32 ILE CB C 38.1 . 1 87 32 32 ILE N N 123.0 . 1 88 33 33 GLY H H 9.3 . 1 89 33 33 GLY C C 171.3 . 1 90 33 33 GLY CA C 42.1 . 1 91 33 33 GLY N N 109.9 . 1 92 34 34 LEU H H 9.1 . 1 93 34 34 LEU C C 171.3 . 1 94 34 34 LEU CA C 50.4 . 1 95 34 34 LEU CB C 44.8 . 1 96 34 34 LEU N N 119.3 . 1 97 35 35 MET H H 9.0 . 1 98 35 35 MET C C 170.8 . 1 99 35 35 MET CA C 50.8 . 1 100 35 35 MET CB C 33.6 . 1 101 35 35 MET N N 117.4 . 1 102 36 36 VAL H H 8.9 . 1 103 36 36 VAL C C 172.4 . 1 104 36 36 VAL CA C 57.0 . 1 105 36 36 VAL CB C 31.9 . 1 106 36 36 VAL N N 118.1 . 1 107 37 37 GLY H H 9.1 . 1 108 37 37 GLY C C 170.6 . 1 109 37 37 GLY CA C 41.6 . 1 110 37 37 GLY N N 109.3 . 1 111 38 38 GLY H H 9.1 . 1 112 38 38 GLY C C 167.6 . 1 113 38 38 GLY CA C 41.8 . 1 114 38 38 GLY N N 104.4 . 1 115 39 39 VAL H H 8.9 . 1 116 39 39 VAL C C 166.9 . 1 117 39 39 VAL CA C 55.6 . 1 118 39 39 VAL CB C 32.4 . 1 119 39 39 VAL N N 116.1 . 1 120 40 40 VAL H H 8.7 . 1 121 40 40 VAL C C 169.4 . 1 122 40 40 VAL CA C 57.8 . 1 123 40 40 VAL CB C 31.6 . 1 124 40 40 VAL N N 122.2 . 1 125 41 41 ILE H H 9.1 . 1 126 41 41 ILE C C 171.2 . 1 127 41 41 ILE CA C 57.0 . 1 128 41 41 ILE CB C 37.2 . 1 129 41 41 ILE N N 125.6 . 1 130 42 42 ALA H H 8.5 . 1 131 42 42 ALA C C 171.4 . 1 132 42 42 ALA CA C 50.8 . 1 133 42 42 ALA CB C 18.4 . 1 134 42 42 ALA N N 130.6 . 1 stop_ save_