data_26680 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; backbone resonance assignment of pEAbeta(3-42) in 40 % trifluoroethanol ; _BMRB_accession_number 26680 _BMRB_flat_file_name bmr26680.str _Entry_type original _Submission_date 2015-10-06 _Accession_date 2015-10-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Pyroglutamate amyloid- (3-42) undergoes amyloid aformation via an -helical intermediate' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dammers Christina . . 2 Reiss Kerstin . . 3 Lecher Justin . . 4 Stoldt Matthias . . 5 Schwarten Melanie . . 6 Willbold Dieter . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 140 "13C chemical shifts" 112 "15N chemical shifts" 41 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-12-17 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26678 Amyloid-beta(1-42) 26679 pEAbeta(3-42) stop_ _Original_release_date 2015-12-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Analysis and Aggregation Propensity of Pyroglutamate Abeta(3-40) in Aqueous Trifluoroethanol ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26600248 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dammers Christina . . 2 Reiss Kerstin . . 3 Gremer Lothar . . 4 Lecher Justin . . 5 Ziehm Tamar . . 6 Stoldt Matthias . . 7 Schwarten Melanie . . 8 Willbold Dieter . . stop_ _Journal_abbreviation 'PLoS One' _Journal_volume 10 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e0143647 _Page_last e0143647 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name pEAbeta(3-42) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label pEAb42 $pEAb42 stop_ _System_molecular_weight 4310.9081 _System_physical_state unfolded _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_pEAb42 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common pEAb42 _Molecular_mass 4310.9081 _Mol_thiol_state 'not present' _Details 'Molecule starts with pyroglutamate (X) at position 3' ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; XFRHDSGYEVHHQKLVFFAE DVGSNKGAIIGLMVGGVVIA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 3 PCA 2 4 PHE 3 5 ARG 4 6 HIS 5 7 ASP 6 8 SER 7 9 GLY 8 10 TYR 9 11 GLU 10 12 VAL 11 13 HIS 12 14 HIS 13 15 GLN 14 16 LYS 15 17 LEU 16 18 VAL 17 19 PHE 18 20 PHE 19 21 ALA 20 22 GLU 21 23 ASP 22 24 VAL 23 25 GLY 24 26 SER 25 27 ASN 26 28 LYS 27 29 GLY 28 30 ALA 29 31 ILE 30 32 ILE 31 33 GLY 32 34 LEU 33 35 MET 34 36 VAL 35 37 GLY 36 38 GLY 37 39 VAL 38 40 VAL 39 41 ILE 40 42 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code PCA _PDB_code PCA _Standard_residue_derivative . _Molecular_mass 129.114 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE OE O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $pEAb42 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 _Variant _Vector_name $pEAb42 'recombinant technology' 'Escherichia coli' Escherichia coli human pLysS pRSET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '40 % Trifluoroethanol pH 2.8' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pEAb42 0.1 mM '[U-13C; U-15N]' TFE 40 % [U-2H] 'potassium phosphate' 50 mM 'natural abundance' H2O 60 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'The CCPN NMR assignment and data analysis application' 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 Varian _Model VNMRS _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HN(CO)CA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC/HMQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $sample_1 save_ save_HNcoCACB_(H[N[co[{CA|ca[C]}]]])_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNcoCACB (H[N[co[{CA|ca[C]}]]])' _Sample_label $sample_1 save_ save_HNcaCO_(H[N[ca[CO]]])_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNcaCO (H[N[ca[CO]]])' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC/HMQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_aqueous_trifluoroethanol _Saveframe_category sample_conditions _Details '40 % trifluoroethanol, 50 mM potassium phosphate' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.050 . M pH 2.800 . pH pressure 1.000 . atm temperature 293.150 . 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 carbons' ppm 0.0 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HN(CO)CA' '3D HNCA' '2D 1H-15N HSQC/HMQC' 'HNcoCACB (H[N[co[{CA|ca[C]}]]])' 'HNcaCO (H[N[ca[CO]]])' '3D HNCO' '2D 1H-13C HSQC/HMQC' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $aqueous_trifluoroethanol _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name pEAb42 _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 1 PCA H H 7.783 0.006 1 2 4 1 PCA HA H 4.222 . 1 3 5 1 PCA HB2 H 1.709 0.001 2 4 6 1 PCA HB3 H 2.427 . 2 5 7 1 PCA C C 176.424 . 1 6 8 1 PCA CA C 60.448 0.023 1 7 9 1 PCA CB C 28.423 0.03 1 8 10 1 PCA N N 123.517 0.106 1 9 11 2 PHE H H 7.974 0.01 1 10 12 2 PHE HA H 4.698 0.002 1 11 13 2 PHE HB2 H 2.979 0.0 2 12 14 2 PHE HB3 H 3.224 0.002 2 13 15 2 PHE C C 174.772 . 1 14 16 2 PHE CA C 58.226 0.059 1 15 17 2 PHE CB C 40.331 0.027 1 16 18 2 PHE N N 118.305 0.027 1 17 19 3 ARG H H 8.293 0.007 1 18 20 3 ARG HA H 4.317 0.0 1 19 21 3 ARG HB2 H 1.836 0.034 2 20 22 3 ARG HB3 H 1.753 0.003 2 21 23 3 ARG HE H 7.401 . 1 22 24 3 ARG C C 175.202 . 1 23 25 3 ARG CA C 56.954 0.044 1 24 26 3 ARG CB C 31.728 0.031 1 25 27 3 ARG N N 121.160 0.048 1 26 28 3 ARG NE N 84.227 . 1 27 29 4 HIS H H 8.596 0.005 1 28 30 4 HIS HA H 4.710 0.002 1 29 31 4 HIS HB2 H 3.293 0.003 2 30 32 4 HIS HB3 H 3.199 0.005 2 31 33 4 HIS C C 173.113 . 1 32 34 4 HIS CA C 56.238 0.07 1 33 35 4 HIS CB C 29.610 0.041 1 34 36 4 HIS N N 118.999 0.07 1 35 37 5 ASP H H 8.463 0.004 1 36 38 5 ASP HA H 4.805 0.0 1 37 39 5 ASP HB2 H 2.897 0.002 1 38 40 5 ASP C C 175.145 . 1 39 41 5 ASP CA C 54.286 0.077 1 40 42 5 ASP CB C 40.731 0.062 1 41 43 5 ASP N N 120.259 0.03 1 42 44 6 SER H H 8.498 0.003 1 43 45 6 SER HA H 4.438 0.002 1 44 46 6 SER HB2 H 4.006 0.021 1 45 47 6 SER C C 174.647 . 1 46 48 6 SER CA C 60.709 0.064 1 47 49 6 SER CB C 64.437 0.052 1 48 50 6 SER N N 116.923 0.024 1 49 51 7 GLY H H 8.611 0.001 1 50 52 7 GLY HA2 H 3.941 0.006 2 51 53 7 GLY HA3 H 3.985 0.006 2 52 54 7 GLY C C 174.810 . 1 53 55 7 GLY CA C 47.309 0.067 1 54 56 7 GLY N N 109.685 0.017 1 55 57 8 TYR H H 8.110 0.003 1 56 58 8 TYR HA H 4.333 0.006 1 57 59 8 TYR HB2 H 3.104 0.004 2 58 60 8 TYR HB3 H 3.171 0.001 2 59 61 8 TYR C C 176.774 . 1 60 62 8 TYR CA C 61.743 0.037 1 61 63 8 TYR CB C 39.307 0.236 1 62 64 8 TYR N N 121.468 0.066 1 63 65 9 GLU H H 8.383 0.009 1 64 66 9 GLU HA H 4.138 0.002 1 65 67 9 GLU HB2 H 2.215 . 2 66 68 9 GLU HB3 H 2.264 . 2 67 69 9 GLU C C 177.345 . 1 68 70 9 GLU CA C 59.628 0.048 1 69 71 9 GLU CB C 29.046 . 1 70 72 9 GLU N N 119.907 0.014 1 71 73 10 VAL H H 8.176 0.001 1 72 74 10 VAL HA H 3.826 0.002 1 73 75 10 VAL HB H 2.082 0.002 1 74 76 10 VAL C C 176.767 . 1 75 77 10 VAL CA C 66.350 0.034 1 76 78 10 VAL CB C 32.714 . 1 77 79 10 VAL N N 119.372 0.041 1 78 80 11 HIS H H 8.112 0.003 1 79 81 11 HIS HA H 4.394 0.005 1 80 82 11 HIS HB2 H 3.270 0.002 1 81 83 11 HIS C C 175.052 . 1 82 84 11 HIS CA C 59.222 0.04 1 83 85 11 HIS CB C 28.915 0.128 1 84 86 11 HIS N N 117.179 0.036 1 85 87 12 HIS H H 8.513 0.004 1 86 88 12 HIS HA H 4.294 0.003 1 87 89 12 HIS HB2 H 3.298 0.002 2 88 90 12 HIS HB3 H 3.053 0.005 2 89 91 12 HIS C C 174.529 . 1 90 92 12 HIS CA C 59.506 0.02 1 91 93 12 HIS CB C 28.787 0.019 1 92 94 12 HIS N N 116.879 0.037 1 93 95 13 GLN H H 8.337 0.003 1 94 96 13 GLN HA H 3.995 0.005 1 95 97 13 GLN HB2 H 2.148 0.006 2 96 98 13 GLN HB3 H 2.254 0.042 2 97 99 13 GLN C C 176.589 . 1 98 100 13 GLN CA C 59.212 0.051 1 99 101 13 GLN CB C 29.178 . 1 100 102 13 GLN N N 118.618 0.019 1 101 103 14 LYS H H 8.091 0.004 1 102 104 14 LYS HA H 4.125 0.002 1 103 105 14 LYS HB2 H 1.956 . 2 104 106 14 LYS HB3 H 1.920 . 2 105 107 14 LYS C C 177.064 . 1 106 108 14 LYS CA C 60.097 0.083 1 107 109 14 LYS CB C 32.976 0.083 1 108 110 14 LYS N N 118.633 0.042 1 109 111 15 LEU H H 7.719 0.003 1 110 112 15 LEU HA H 4.261 0.003 1 111 113 15 LEU HB2 H 1.742 0.006 2 112 114 15 LEU HB3 H 1.687 0.002 2 113 115 15 LEU C C 177.582 . 1 114 116 15 LEU CA C 58.466 0.09 1 115 117 15 LEU CB C 42.528 0.009 1 116 118 15 LEU N N 119.674 0.057 1 117 119 16 VAL H H 7.833 0.004 1 118 120 16 VAL HA H 3.675 0.01 1 119 121 16 VAL HB H 2.038 0.003 1 120 122 16 VAL C C 176.760 . 1 121 123 16 VAL CA C 66.850 0.103 1 122 124 16 VAL CB C 32.476 . 1 123 125 16 VAL N N 118.925 0.088 1 124 126 17 PHE H H 8.076 0.001 1 125 127 17 PHE HA H 4.415 0.001 1 126 128 17 PHE HB2 H 3.210 0.003 2 127 129 17 PHE HB3 H 3.260 0.002 2 128 130 17 PHE C C 177.043 . 1 129 131 17 PHE CA C 60.861 0.031 1 130 132 17 PHE CB C 39.299 0.038 1 131 133 17 PHE N N 119.131 0.023 1 132 134 18 PHE H H 8.377 0.007 1 133 135 18 PHE HA H 4.334 0.015 1 134 136 18 PHE HB2 H 3.274 . 2 135 137 18 PHE HB3 H 3.329 . 2 136 138 18 PHE C C 176.251 . 1 137 139 18 PHE CA C 61.741 0.026 1 138 140 18 PHE CB C 39.622 . 1 139 141 18 PHE N N 119.899 0.024 1 140 142 19 ALA H H 8.626 0.005 1 141 143 19 ALA HA H 4.005 0.01 1 142 144 19 ALA HB H 1.531 0.001 1 143 145 19 ALA HB H 1.531 0.001 1 144 146 19 ALA HB H 1.531 0.001 1 145 147 19 ALA C C 179.340 . 1 146 148 19 ALA CA C 55.712 0.032 1 147 149 19 ALA CB C 18.637 . 1 148 150 19 ALA N N 121.833 0.046 1 149 151 20 GLU H H 8.375 0.009 1 150 152 20 GLU HA H 4.164 0.002 1 151 153 20 GLU HB2 H 2.120 . 2 152 154 20 GLU HB3 H 2.190 . 2 153 155 20 GLU C C 176.805 . 1 154 156 20 GLU CA C 58.440 0.06 1 155 157 20 GLU CB C 29.270 . 1 156 158 20 GLU N N 115.703 0.172 1 157 159 21 ASP H H 8.240 0.003 1 158 160 21 ASP HA H 4.568 0.005 1 159 161 21 ASP HB2 H 2.780 . 2 160 162 21 ASP HB3 H 2.824 . 2 161 163 21 ASP C C 175.910 . 1 162 164 21 ASP CA C 55.718 0.085 1 163 165 21 ASP CB C 38.866 0.037 1 164 166 21 ASP N N 118.722 0.083 1 165 167 22 VAL H H 8.127 0.002 1 166 168 22 VAL HA H 3.809 0.009 1 167 169 22 VAL HB H 1.936 . 1 168 170 22 VAL C C 176.903 . 1 169 171 22 VAL CA C 65.676 0.041 1 170 172 22 VAL CB C 32.609 0.042 1 171 173 22 VAL N N 119.229 0.044 1 172 174 23 GLY H H 8.192 0.001 1 173 175 23 GLY HA2 H 3.894 . 1 174 176 23 GLY C C 174.282 . 1 175 177 23 GLY CA C 46.999 0.056 1 176 178 23 GLY N N 107.427 0.046 1 177 179 24 SER H H 7.942 0.004 1 178 180 24 SER HA H 4.443 0.003 1 179 181 24 SER HB2 H 4.028 . 2 180 182 24 SER HB3 H 3.969 0.02 2 181 183 24 SER C C 173.965 . 1 182 184 24 SER CA C 60.064 0.046 1 183 185 24 SER CB C 64.426 0.063 1 184 186 24 SER N N 114.596 0.018 1 185 187 25 ASN H H 8.115 0.003 1 186 188 25 ASN HA H 4.807 0.001 1 187 189 25 ASN HB2 H 2.955 0.004 2 188 190 25 ASN HB3 H 2.849 0.0 2 189 191 25 ASN C C 174.785 . 1 190 192 25 ASN CA C 54.526 0.04 1 191 193 25 ASN CB C 39.401 0.003 1 192 194 25 ASN N N 120.013 0.044 1 193 195 26 LYS H H 8.272 0.003 1 194 196 26 LYS HA H 4.147 0.004 1 195 197 26 LYS HB2 H 1.913 0.015 1 196 198 26 LYS C C 176.594 . 1 197 199 26 LYS CA C 59.398 0.042 1 198 200 26 LYS CB C 33.088 0.067 1 199 201 26 LYS N N 120.887 0.035 1 200 202 27 GLY H H 8.369 0.003 1 201 203 27 GLY HA2 H 3.911 . 2 202 204 27 GLY HA3 H 3.871 . 2 203 205 27 GLY C C 174.529 . 1 204 206 27 GLY CA C 47.218 0.051 1 205 207 27 GLY N N 105.748 0.029 1 206 208 28 ALA H H 7.824 0.002 1 207 209 28 ALA HA H 4.255 0.004 1 208 210 28 ALA HB H 1.497 . 1 209 211 28 ALA HB H 1.497 . 1 210 212 28 ALA HB H 1.497 . 1 211 213 28 ALA C C 178.134 . 1 212 214 28 ALA CA C 54.993 0.055 1 213 215 28 ALA CB C 19.132 0.049 1 214 216 28 ALA N N 123.081 0.02 1 215 217 29 ILE H H 7.723 0.003 1 216 218 29 ILE HA H 3.939 . 1 217 219 29 ILE HB H 2.007 0.001 1 218 220 29 ILE C C 176.530 . 1 219 221 29 ILE CA C 64.354 0.07 1 220 222 29 ILE CB C 38.908 0.056 1 221 223 29 ILE N N 117.201 0.019 1 222 224 30 ILE H H 7.970 0.002 1 223 225 30 ILE HA H 3.888 . 1 224 226 30 ILE HB H 1.934 0.003 1 225 227 30 ILE C C 177.094 . 1 226 228 30 ILE CA C 64.934 0.067 1 227 229 30 ILE CB C 38.476 . 1 228 230 30 ILE N N 120.444 0.049 1 229 231 31 GLY H H 8.037 0.002 1 230 232 31 GLY HA2 H 3.834 . 1 231 233 31 GLY C C 175.133 . 1 232 234 31 GLY CA C 47.693 0.041 1 233 235 31 GLY N N 106.279 0.075 1 234 236 32 LEU H H 7.908 0.004 1 235 237 32 LEU HA H 4.265 0.003 1 236 238 32 LEU HB2 H 1.945 . 2 237 239 32 LEU HB3 H 1.605 0.005 2 238 240 32 LEU C C 178.064 . 1 239 241 32 LEU CA C 57.954 0.064 1 240 242 32 LEU CB C 43.013 . 1 241 243 32 LEU N N 121.251 0.014 1 242 244 33 MET H H 8.219 0.003 1 243 245 33 MET C C 177.767 . 1 244 246 33 MET CA C 58.788 0.06 1 245 247 33 MET N N 118.901 0.042 1 246 248 34 VAL H H 8.503 0.002 1 247 249 34 VAL HA H 4.034 0.003 1 248 250 34 VAL HB H 2.222 0.003 1 249 251 34 VAL C C 176.805 . 1 250 252 34 VAL CA C 65.029 0.099 1 251 253 34 VAL CB C 32.914 0.044 1 252 254 34 VAL N N 117.790 0.167 1 253 255 35 GLY H H 8.092 0.003 1 254 256 35 GLY HA2 H 4.039 . 2 255 257 35 GLY HA3 H 3.922 . 2 256 258 35 GLY C C 173.997 . 1 257 259 35 GLY CA C 46.600 0.062 1 258 260 35 GLY N N 107.670 0.03 1 259 261 36 GLY H H 8.000 0.002 1 260 262 36 GLY HA2 H 3.969 . 2 261 263 36 GLY HA3 H 4.015 . 2 262 264 36 GLY C C 173.142 . 1 263 265 36 GLY CA C 46.435 0.043 1 264 266 36 GLY N N 107.196 0.015 1 265 267 37 VAL H H 7.834 0.003 1 266 268 37 VAL HA H 4.107 0.002 1 267 269 37 VAL HB H 2.108 0.002 1 268 270 37 VAL C C 174.868 . 1 269 271 37 VAL CA C 63.683 0.057 1 270 272 37 VAL CB C 33.701 0.088 1 271 273 37 VAL N N 118.800 0.009 1 272 274 38 VAL H H 7.856 0.004 1 273 275 38 VAL HA H 4.139 0.002 1 274 276 38 VAL HB H 2.048 0.001 1 275 277 38 VAL C C 174.684 . 1 276 278 38 VAL CA C 63.343 0.071 1 277 279 38 VAL CB C 33.613 0.025 1 278 280 38 VAL N N 121.857 0.071 1 279 281 39 ILE H H 7.945 0.005 1 280 282 39 ILE HA H 4.237 0.002 1 281 283 39 ILE HB H 1.903 0.001 1 282 284 39 ILE C C 174.281 . 1 283 285 39 ILE CA C 61.589 0.058 1 284 286 39 ILE CB C 39.571 0.007 1 285 287 39 ILE N N 122.993 0.043 1 286 288 40 ALA H H 7.940 0.01 1 287 289 40 ALA HA H 4.362 0.003 1 288 290 40 ALA HB H 1.426 0.001 1 289 291 40 ALA HB H 1.426 0.001 1 290 292 40 ALA HB H 1.426 0.001 1 291 293 40 ALA CA C 52.360 0.096 1 292 294 40 ALA CB C 19.690 . 1 293 295 40 ALA N N 127.438 0.068 1 stop_ save_