data_26034 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignment and structure of a peptide derived from the membrane proximal external region of HIV-1 gp41 in the presence of dodecylphosphocholine micelles ; _BMRB_accession_number 26034 _BMRB_flat_file_name bmr26034.str _Entry_type original _Submission_date 2016-04-14 _Accession_date 2016-04-14 _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 Jimenez 'M. Angeles' . . 2 Nieva Jose L. . 3 Rujas Edurne . . 4 Partida-Hanon Angelica . . 5 Bruix Marta . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 256 "13C chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-16 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26035 'Chemical shifts for the same peptide in hexafluoroisopropanol' stop_ _Original_release_date 2016-04-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for broad neutralization of HIV-1 through the molecular recognition of 10E8 helical epitope at the membrane interface ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27905530 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rujas Edurne . . 2 Partida-Hanon Angelica . . 3 Gulzar Naveed . . 4 Morante Koldo . . 5 Apellaniz Beatriz . . 6 Garcia-Porras Miguel . . 7 Bruix Marta . . 8 Tsumoto Kouhei . . 9 Scott Jamie K. . 10 Jimenez 'M. Angeles' K. . 11 Caaveiro Jose MM . 12 Nieva Jose L. . stop_ _Journal_abbreviation 'Sci Rep' _Journal_name_full 'Scientific reports' _Journal_volume 6 _Journal_issue . _Journal_ISSN 2045-2322 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 38177 _Page_last 38177 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'membrane proximal external region of HIV-1 gp41 in DPC micelles' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 10E8p $10E8p 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_10E8p _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 10E8p _Molecular_mass 4624.739 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; KKKKDKWASLWNWFDITNWL WYIKLFIMIVGKKKKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LYS 2 2 LYS 3 3 LYS 4 4 LYS 5 5 ASP 6 6 LYS 7 7 TRP 8 8 ALA 9 9 SER 10 10 LEU 11 11 TRP 12 12 ASN 13 13 TRP 14 14 PHE 15 15 ASP 16 16 ILE 17 17 THR 18 18 ASN 19 19 TRP 20 20 LEU 21 21 TRP 22 22 TYR 23 23 ILE 24 24 LYS 25 25 LEU 26 26 PHE 27 27 ILE 28 28 MET 29 29 ILE 30 30 VAL 31 31 GLY 32 32 LYS 33 33 LYS 34 34 LYS 35 35 LYS 36 36 LYS 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 $10E8p HIV-1 11676 Viruses . Lintivirus . 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 $10E8p 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $10E8p 0.5 mM 'natural abundance' DPC 20 mM [U-2H] HEPES 2 mM 'natural abundance' DSS 0.1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $10E8p 0.5 mM 'natural abundance' DPC 20 mM [U-2H] HEPES 2 mM 'natural abundance' DSS 0.1 mM 'natural abundance' D2O 100 % [U-2H] 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'dihedral angle restraints' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' 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-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _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' 2 . mM pH 7 . pH pressure 1 . atm temperature 308 . 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 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC aliphatic' 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 10E8p _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 LYS HA H 4.01 0.02 1 2 1 1 LYS HB2 H 1.88 0.02 2 3 1 1 LYS HB3 H 1.92 0.02 2 4 1 1 LYS HG2 H 1.46 0.02 2 5 1 1 LYS HG3 H 1.46 0.02 2 6 1 1 LYS HD2 H 1.71 0.02 2 7 1 1 LYS HD3 H 1.71 0.02 2 8 1 1 LYS HE2 H 2.97 0.02 2 9 1 1 LYS HE3 H 2.97 0.02 2 10 1 1 LYS CA C 55.6 0.1 1 11 2 2 LYS H H 8.38 0.02 1 12 2 2 LYS HA H 4.35 0.02 1 13 2 2 LYS HB2 H 1.76 0.02 2 14 2 2 LYS HB3 H 1.82 0.02 2 15 2 2 LYS HG2 H 1.46 0.02 2 16 2 2 LYS HG3 H 1.46 0.02 2 17 2 2 LYS HD2 H 1.70 0.02 2 18 2 2 LYS HD3 H 1.70 0.02 2 19 2 2 LYS HE2 H 3.00 0.02 2 20 2 2 LYS HE3 H 3.00 0.02 2 21 2 2 LYS CA C 56.4 0.1 1 22 3 3 LYS H H 8.49 0.02 1 23 3 3 LYS HA H 4.28 0.02 1 24 3 3 LYS HB2 H 1.76 0.02 2 25 3 3 LYS HB3 H 1.81 0.02 2 26 3 3 LYS HG2 H 1.40 0.02 2 27 3 3 LYS HG3 H 1.45 0.02 2 28 3 3 LYS HD2 H 1.71 0.02 2 29 3 3 LYS HD3 H 1.71 0.02 2 30 3 3 LYS CA C 56.4 0.1 1 31 4 4 LYS H H 8.42 0.02 1 32 4 4 LYS HA H 4.27 0.02 1 33 4 4 LYS HB2 H 1.74 0.02 2 34 4 4 LYS HB3 H 1.77 0.02 2 35 4 4 LYS HG2 H 1.37 0.02 2 36 4 4 LYS HG3 H 1.42 0.02 2 37 4 4 LYS HD2 H 1.67 0.02 2 38 4 4 LYS HD3 H 1.67 0.02 2 39 4 4 LYS HE2 H 2.97 0.02 2 40 4 4 LYS HE3 H 2.97 0.02 2 41 4 4 LYS CA C 56.8 0.1 1 42 5 5 ASP H H 8.27 0.02 1 43 5 5 ASP HA H 4.63 0.02 1 44 5 5 ASP HB2 H 2.71 0.02 2 45 5 5 ASP HB3 H 2.71 0.02 2 46 5 5 ASP CA C 54.8 0.1 1 47 5 5 ASP CB C 41.9 0.1 1 48 6 6 LYS H H 8.53 0.02 1 49 6 6 LYS HA H 4.05 0.02 1 50 6 6 LYS HB2 H 1.57 0.02 2 51 6 6 LYS HB3 H 1.64 0.02 2 52 6 6 LYS HG2 H 1.05 0.02 2 53 6 6 LYS HG3 H 1.05 0.02 2 54 6 6 LYS HD2 H 1.50 0.02 2 55 6 6 LYS HD3 H 1.50 0.02 2 56 6 6 LYS HE2 H 2.76 0.02 2 57 6 6 LYS HE3 H 2.76 0.02 2 58 6 6 LYS CA C 57.6 0.1 1 59 6 6 LYS CB C 32.6 0.1 1 60 6 6 LYS CG C 24.5 0.1 1 61 6 6 LYS CE C 41.6 0.1 1 62 7 7 TRP H H 8.16 0.02 1 63 7 7 TRP HA H 4.57 0.02 1 64 7 7 TRP HB2 H 3.31 0.02 2 65 7 7 TRP HB3 H 3.38 0.02 2 66 7 7 TRP HD1 H 7.38 0.02 1 67 7 7 TRP HE1 H 10.58 0.02 1 68 7 7 TRP HE3 H 7.51 0.02 1 69 7 7 TRP HZ2 H 7.49 0.02 1 70 7 7 TRP HZ3 H 6.95 0.02 1 71 7 7 TRP HH2 H 7.09 0.02 1 72 7 7 TRP CA C 58.1 0.1 1 73 7 7 TRP CB C 29.1 0.1 1 74 8 8 ALA H H 7.93 0.02 1 75 8 8 ALA HA H 4.15 0.02 1 76 8 8 ALA HB H 1.50 0.02 1 77 8 8 ALA CA C 54.7 0.1 1 78 8 8 ALA CB C 18.8 0.1 1 79 9 9 SER H H 8.09 0.02 1 80 9 9 SER HA H 4.33 0.02 1 81 9 9 SER HB2 H 3.87 0.02 2 82 9 9 SER HB3 H 3.94 0.02 2 83 9 9 SER CA C 60.6 0.1 1 84 9 9 SER CB C 63.0 0.1 1 85 10 10 LEU H H 7.88 0.02 1 86 10 10 LEU HA H 4.05 0.02 1 87 10 10 LEU HB2 H 1.52 0.02 2 88 10 10 LEU HB3 H 1.61 0.02 2 89 10 10 LEU HG H 1.56 0.02 1 90 10 10 LEU HD1 H 0.69 0.02 2 91 10 10 LEU HD2 H 0.80 0.02 2 92 10 10 LEU CA C 58.4 0.1 1 93 10 10 LEU CB C 42.1 0.1 1 94 10 10 LEU CG C 27.2 0.1 1 95 10 10 LEU CD1 C 24.6 0.1 1 96 10 10 LEU CD2 C 25.1 0.1 1 97 11 11 TRP H H 7.74 0.02 1 98 11 11 TRP HA H 4.62 0.02 1 99 11 11 TRP HB2 H 3.22 0.02 2 100 11 11 TRP HB3 H 3.41 0.02 2 101 11 11 TRP HD1 H 7.29 0.02 1 102 11 11 TRP HE1 H 10.29 0.02 1 103 11 11 TRP HE3 H 7.59 0.02 1 104 11 11 TRP HZ2 H 7.42 0.02 1 105 11 11 TRP HZ3 H 6.90 0.02 1 106 11 11 TRP HH2 H 7.03 0.02 1 107 11 11 TRP CA C 58.8 0.1 1 108 11 11 TRP CB C 29.5 0.1 1 109 12 12 ASN H H 7.98 0.02 1 110 12 12 ASN HA H 4.63 0.02 1 111 12 12 ASN HB2 H 2.82 0.02 2 112 12 12 ASN HB3 H 2.82 0.02 2 113 12 12 ASN HD21 H 7.59 0.02 2 114 12 12 ASN HD22 H 6.96 0.02 2 115 12 12 ASN CA C 54.0 0.1 1 116 12 12 ASN CB C 38.9 0.1 1 117 13 13 TRP H H 7.90 0.02 1 118 13 13 TRP HA H 4.43 0.02 1 119 13 13 TRP HB2 H 3.26 0.02 2 120 13 13 TRP HB3 H 3.26 0.02 2 121 13 13 TRP HD1 H 7.23 0.02 1 122 13 13 TRP HE1 H 10.41 0.02 1 123 13 13 TRP HE3 H 7.36 0.02 1 124 13 13 TRP HZ2 H 7.42 0.02 1 125 13 13 TRP HZ3 H 6.93 0.02 1 126 13 13 TRP HH2 H 7.05 0.02 1 127 13 13 TRP CA C 59.0 0.1 1 128 13 13 TRP CB C 29.6 0.1 1 129 14 14 PHE H H 7.74 0.02 1 130 14 14 PHE HA H 4.38 0.02 1 131 14 14 PHE HB2 H 2.83 0.02 2 132 14 14 PHE HB3 H 3.04 0.02 2 133 14 14 PHE HD1 H 7.11 0.02 3 134 14 14 PHE HD2 H 7.11 0.02 3 135 14 14 PHE CA C 57.9 0.1 1 136 15 15 ASP H H 8.12 0.02 1 137 15 15 ASP HA H 4.71 0.02 1 138 15 15 ASP HB2 H 2.79 0.02 2 139 15 15 ASP HB3 H 2.79 0.02 2 140 15 15 ASP CA C 58.2 0.1 1 141 16 16 ILE H H 8.16 0.02 1 142 16 16 ILE HA H 3.74 0.02 1 143 16 16 ILE HB H 1.76 0.02 1 144 16 16 ILE HG12 H 1.20 0.02 2 145 16 16 ILE HG13 H 1.38 0.02 2 146 16 16 ILE HG2 H 0.78 0.02 1 147 16 16 ILE HD1 H 0.79 0.02 1 148 16 16 ILE CA C 62.8 0.1 1 149 16 16 ILE CB C 38.2 0.1 1 150 16 16 ILE CG1 C 28.2 0.1 1 151 16 16 ILE CG2 C 17.8 0.1 1 152 16 16 ILE CD1 C 13.8 0.1 1 153 17 17 THR H H 8.13 0.02 1 154 17 17 THR HA H 3.95 0.02 1 155 17 17 THR HB H 4.10 0.02 1 156 17 17 THR HG2 H 1.17 0.02 1 157 17 17 THR CA C 66.0 0.1 1 158 17 17 THR CB C 68.6 0.1 1 159 17 17 THR CG2 C 21.8 0.1 1 160 18 18 ASN H H 8.07 0.02 1 161 18 18 ASN HA H 4.74 0.02 1 162 18 18 ASN HB2 H 2.79 0.02 2 163 18 18 ASN HB3 H 2.79 0.02 2 164 18 18 ASN HD21 H 7.89 0.02 2 165 18 18 ASN HD22 H 6.84 0.02 2 166 18 18 ASN CA C 54.6 0.1 1 167 18 18 ASN CB C 38.2 0.1 1 168 19 19 TRP H H 8.06 0.02 1 169 19 19 TRP HA H 4.70 0.02 1 170 19 19 TRP HB2 H 3.35 0.02 2 171 19 19 TRP HB3 H 3.41 0.02 2 172 19 19 TRP HD1 H 7.33 0.02 1 173 19 19 TRP HE1 H 10.46 0.02 1 174 19 19 TRP HE3 H 7.40 0.02 1 175 19 19 TRP HZ2 H 7.36 0.02 1 176 19 19 TRP HZ3 H 6.85 0.02 1 177 19 19 TRP HH2 H 6.96 0.02 1 178 19 19 TRP CA C 59.9 0.1 1 179 19 19 TRP CB C 29.2 0.1 1 180 20 20 LEU H H 7.99 0.02 1 181 20 20 LEU HA H 4.06 0.02 1 182 20 20 LEU HB2 H 1.64 0.02 2 183 20 20 LEU HB3 H 1.75 0.02 2 184 20 20 LEU HG H 1.77 0.02 1 185 20 20 LEU HD1 H 0.92 0.02 2 186 20 20 LEU HD2 H 0.98 0.02 2 187 20 20 LEU CA C 58.1 0.1 1 188 20 20 LEU CB C 41.6 0.1 1 189 20 20 LEU CG C 27.1 0.1 1 190 20 20 LEU CD1 C 24.2 0.1 1 191 20 20 LEU CD2 C 24.9 0.1 1 192 21 21 TRP H H 8.03 0.02 1 193 21 21 TRP HA H 4.09 0.02 1 194 21 21 TRP HB2 H 3.21 0.02 2 195 21 21 TRP HB3 H 3.31 0.02 2 196 21 21 TRP HD1 H 7.06 0.02 1 197 21 21 TRP HE1 H 10.24 0.02 1 198 21 21 TRP HE3 H 6.65 0.02 1 199 21 21 TRP HZ2 H 7.45 0.02 1 200 21 21 TRP HZ3 H 6.79 0.02 1 201 21 21 TRP HH2 H 7.10 0.02 1 202 21 21 TRP CA C 58.9 0.1 1 203 21 21 TRP CB C 29.4 0.1 1 204 22 22 TYR H H 7.64 0.02 1 205 22 22 TYR HA H 4.00 0.02 1 206 22 22 TYR HB2 H 3.01 0.02 2 207 22 22 TYR HB3 H 3.18 0.02 2 208 22 22 TYR HD1 H 7.22 0.02 3 209 22 22 TYR HD2 H 7.22 0.02 3 210 22 22 TYR HE1 H 6.88 0.02 3 211 22 22 TYR HE2 H 6.88 0.02 3 212 22 22 TYR CA C 61.9 0.1 1 213 23 23 ILE H H 8.09 0.02 1 214 23 23 ILE HA H 3.77 0.02 1 215 23 23 ILE HB H 2.13 0.02 1 216 23 23 ILE HG12 H 1.25 0.02 2 217 23 23 ILE HG13 H 1.95 0.02 2 218 23 23 ILE HG2 H 1.02 0.02 1 219 23 23 ILE HD1 H 0.98 0.02 1 220 23 23 ILE CA C 65.3 0.1 1 221 23 23 ILE CB C 37.8 0.1 1 222 23 23 ILE CG2 C 17.8 0.1 1 223 23 23 ILE CD1 C 13.2 0.1 1 224 24 24 LYS H H 8.30 0.02 1 225 24 24 LYS HA H 3.85 0.02 1 226 24 24 LYS HB2 H 1.81 0.02 2 227 24 24 LYS HB3 H 1.81 0.02 2 228 24 24 LYS HG2 H 1.34 0.02 2 229 24 24 LYS HG3 H 1.59 0.02 2 230 24 24 LYS HD2 H 1.67 0.02 2 231 24 24 LYS HD3 H 1.67 0.02 2 232 24 24 LYS HE2 H 2.86 0.02 2 233 24 24 LYS HE3 H 2.90 0.02 2 234 24 24 LYS CA C 60.4 0.1 1 235 24 24 LYS CB C 31.9 0.1 1 236 24 24 LYS CG C 26.1 0.1 1 237 24 24 LYS CE C 41.7 0.1 1 238 25 25 LEU H H 7.68 0.02 1 239 25 25 LEU HA H 3.89 0.02 1 240 25 25 LEU HB2 H 1.57 0.02 2 241 25 25 LEU HB3 H 1.57 0.02 2 242 25 25 LEU HG H 1.37 0.02 1 243 25 25 LEU HD1 H 0.62 0.02 2 244 25 25 LEU HD2 H 0.74 0.02 2 245 25 25 LEU CA C 58.0 0.1 1 246 25 25 LEU CB C 42.0 0.1 1 247 25 25 LEU CG C 26.9 0.1 1 248 25 25 LEU CD1 C 24.0 0.1 1 249 25 25 LEU CD2 C 25.0 0.1 1 250 26 26 PHE H H 8.26 0.02 1 251 26 26 PHE HA H 4.14 0.02 1 252 26 26 PHE HB2 H 3.23 0.02 2 253 26 26 PHE HB3 H 3.37 0.02 2 254 26 26 PHE HD1 H 7.11 0.02 3 255 26 26 PHE HD2 H 7.11 0.02 3 256 26 26 PHE CA C 61.5 0.1 1 257 27 27 ILE H H 8.39 0.02 1 258 27 27 ILE HA H 3.47 0.02 1 259 27 27 ILE HB H 2.00 0.02 1 260 27 27 ILE HG12 H 1.19 0.02 2 261 27 27 ILE HG13 H 1.96 0.02 2 262 27 27 ILE HG2 H 0.93 0.02 1 263 27 27 ILE HD1 H 0.89 0.02 1 264 27 27 ILE CA C 65.3 0.1 1 265 27 27 ILE CB C 37.9 0.1 1 266 27 27 ILE CG1 C 29.6 0.1 1 267 27 27 ILE CG2 C 17.6 0.1 1 268 27 27 ILE CD1 C 13.9 0.1 1 269 28 28 MET H H 7.99 0.02 1 270 28 28 MET HA H 4.09 0.02 1 271 28 28 MET HB2 H 2.21 0.02 2 272 28 28 MET HB3 H 2.27 0.02 2 273 28 28 MET HG2 H 2.50 0.02 2 274 28 28 MET HG3 H 2.73 0.02 2 275 28 28 MET HE H 2.05 0.02 1 276 28 28 MET CA C 58.1 0.1 1 277 28 28 MET CB C 32.4 0.1 1 278 28 28 MET CG C 32.1 0.1 1 279 28 28 MET CE C 17.0 0.1 1 280 29 29 ILE H H 8.22 0.02 1 281 29 29 ILE HA H 3.73 0.02 1 282 29 29 ILE HB H 1.95 0.02 1 283 29 29 ILE HG12 H 1.22 0.02 2 284 29 29 ILE HG13 H 1.77 0.02 2 285 29 29 ILE HG2 H 0.88 0.02 1 286 29 29 ILE HD1 H 0.84 0.02 1 287 29 29 ILE CA C 64.8 0.1 1 288 29 29 ILE CB C 38.0 0.1 1 289 29 29 ILE CG1 C 28.9 0.1 1 290 29 29 ILE CG2 C 17.6 0.1 1 291 29 29 ILE CD1 C 13.6 0.1 1 292 30 30 VAL H H 8.18 0.02 1 293 30 30 VAL HA H 3.57 0.02 1 294 30 30 VAL HB H 1.92 0.02 1 295 30 30 VAL HG1 H 0.66 0.02 2 296 30 30 VAL HG2 H 0.77 0.02 2 297 30 30 VAL CA C 65.9 0.1 1 298 30 30 VAL CB C 31.4 0.1 1 299 30 30 VAL CG1 C 22.5 0.1 1 300 30 30 VAL CG2 C 21.9 0.1 1 301 31 31 GLY H H 8.12 0.02 1 302 31 31 GLY HA2 H 3.85 0.02 2 303 31 31 GLY HA3 H 3.85 0.02 2 304 32 32 LYS H H 7.72 0.02 1 305 32 32 LYS HA H 4.18 0.02 1 306 32 32 LYS HB2 H 1.93 0.02 2 307 32 32 LYS HB3 H 1.93 0.02 2 308 32 32 LYS HG2 H 1.50 0.02 2 309 32 32 LYS HG3 H 1.57 0.02 2 310 32 32 LYS HD2 H 1.70 0.02 2 311 32 32 LYS HD3 H 1.70 0.02 2 312 32 32 LYS HE2 H 2.96 0.02 2 313 32 32 LYS HE3 H 2.96 0.02 2 314 32 32 LYS CA C 57.7 0.1 1 315 32 32 LYS CB C 31.5 0.1 1 316 33 33 LYS H H 7.97 0.02 1 317 33 33 LYS HA H 4.23 0.02 1 318 33 33 LYS HB2 H 1.69 0.02 2 319 33 33 LYS HB3 H 1.87 0.02 2 320 33 33 LYS HG2 H 1.50 0.02 2 321 33 33 LYS HG3 H 1.50 0.02 2 322 33 33 LYS CA C 56.8 0.1 1 323 34 34 LYS H H 8.09 0.02 1 324 34 34 LYS HA H 4.24 0.02 1 325 34 34 LYS HB2 H 1.80 0.02 2 326 34 34 LYS HB3 H 1.86 0.02 2 327 34 34 LYS HG2 H 1.49 0.02 2 328 34 34 LYS HG3 H 1.49 0.02 2 329 34 34 LYS HD2 H 1.68 0.02 2 330 34 34 LYS HD3 H 1.68 0.02 2 331 34 34 LYS CA C 56.5 0.1 1 332 35 35 LYS H H 8.19 0.02 1 333 35 35 LYS HA H 4.25 0.02 1 334 35 35 LYS CA C 56.2 0.1 1 335 36 36 LYS H H 8.19 0.02 1 336 36 36 LYS HA H 4.25 0.02 1 337 36 36 LYS HB2 H 1.78 0.02 2 338 36 36 LYS HB3 H 1.84 0.02 2 339 36 36 LYS HG2 H 1.48 0.02 2 340 36 36 LYS HG3 H 1.48 0.02 2 341 36 36 LYS HD2 H 1.69 0.02 2 342 36 36 LYS HD3 H 1.69 0.02 2 343 36 36 LYS CA C 56.2 0.1 1 stop_ save_