data_26035 ####################### # 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 hexafluoroisopropanol ; _BMRB_accession_number 26035 _BMRB_flat_file_name bmr26035.str _Entry_type original _Submission_date 2016-04-14 _Accession_date 2016-04-19 _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 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 421 "13C chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-16 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26034 'Chemical shifts for the same peptide in DPC micelles' 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 hexafluoroisopropanol' _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' HFIP 25 '% v/v' [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' HFIP 25 '% v/v' [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_ save_sample_conditions_2 _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 298 . 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 4.14 0.02 1 2 1 1 LYS CA C 55.7 0.1 1 3 2 2 LYS HA H 4.50 0.02 1 4 2 2 LYS HB2 H 1.85 0.02 2 5 2 2 LYS HB3 H 1.94 0.02 2 6 2 2 LYS CA C 56.5 0.1 1 7 2 2 LYS CB C 33.2 0.1 1 8 3 3 LYS H H 8.46 0.02 1 9 3 3 LYS HA H 4.40 0.02 1 10 3 3 LYS HB2 H 1.87 0.02 2 11 3 3 LYS HB3 H 1.94 0.02 2 12 3 3 LYS HG2 H 1.57 0.02 2 13 3 3 LYS HG3 H 1.57 0.02 2 14 3 3 LYS HD2 H 1.81 0.02 2 15 3 3 LYS HD3 H 1.81 0.02 2 16 3 3 LYS CA C 56.6 0.1 1 17 3 3 LYS CB C 33.5 0.1 1 18 4 4 LYS H H 8.31 0.02 1 19 4 4 LYS HA H 4.37 0.02 1 20 4 4 LYS HB2 H 1.84 0.02 2 21 4 4 LYS HB3 H 1.92 0.02 2 22 4 4 LYS HG2 H 1.51 0.02 2 23 4 4 LYS HG3 H 1.56 0.02 2 24 4 4 LYS CA C 56.6 0.1 1 25 4 4 LYS CB C 33.0 0.1 1 26 5 5 ASP H H 8.16 0.02 1 27 5 5 ASP HA H 4.70 0.02 1 28 5 5 ASP HB2 H 2.70 0.02 2 29 5 5 ASP HB3 H 2.73 0.02 2 30 5 5 ASP CA C 54.2 0.1 1 31 5 5 ASP CB C 41.6 0.1 1 32 6 6 LYS H H 8.33 0.02 1 33 6 6 LYS HA H 4.20 0.02 1 34 6 6 LYS HB2 H 1.79 0.02 2 35 6 6 LYS HB3 H 1.79 0.02 2 36 6 6 LYS HG2 H 1.32 0.02 2 37 6 6 LYS HG3 H 1.32 0.02 2 38 6 6 LYS HD2 H 1.67 0.02 2 39 6 6 LYS HD3 H 1.67 0.02 2 40 6 6 LYS HE2 H 2.93 0.02 2 41 6 6 LYS HE3 H 2.93 0.02 2 42 6 6 LYS CA C 57.9 0.1 1 43 6 6 LYS CB C 32.5 0.1 1 44 6 6 LYS CG C 24.4 0.1 1 45 6 6 LYS CE C 41.9 0.1 1 46 7 7 TRP H H 7.88 0.02 1 47 7 7 TRP HA H 4.63 0.02 1 48 7 7 TRP HB2 H 3.36 0.02 2 49 7 7 TRP HB3 H 3.42 0.02 2 50 7 7 TRP HD1 H 7.30 0.02 1 51 7 7 TRP HE1 H 9.72 0.02 1 52 7 7 TRP HE3 H 7.67 0.02 1 53 7 7 TRP HZ2 H 7.48 0.02 1 54 7 7 TRP HZ3 H 7.19 0.02 1 55 7 7 TRP HH2 H 7.27 0.02 1 56 7 7 TRP CA C 58.3 0.1 1 57 7 7 TRP CB C 29.0 0.1 1 58 8 8 ALA H H 7.82 0.02 1 59 8 8 ALA HA H 4.23 0.02 1 60 8 8 ALA HB H 1.46 0.02 1 61 8 8 ALA CA C 53.8 0.1 1 62 8 8 ALA CB C 18.5 0.1 1 63 9 9 SER H H 7.93 0.02 1 64 9 9 SER HA H 4.43 0.02 1 65 9 9 SER HB2 H 3.93 0.02 2 66 9 9 SER HB3 H 3.99 0.02 2 67 9 9 SER CA C 59.8 0.1 1 68 9 9 SER CB C 63.5 0.1 1 69 10 10 LEU H H 7.76 0.02 1 70 10 10 LEU HA H 4.29 0.02 1 71 10 10 LEU HB2 H 1.58 0.02 2 72 10 10 LEU HB3 H 1.65 0.02 2 73 10 10 LEU HG H 1.59 0.02 1 74 10 10 LEU HD1 H 0.83 0.02 2 75 10 10 LEU HD2 H 0.90 0.02 2 76 10 10 LEU CA C 57.1 0.1 1 77 10 10 LEU CB C 42.2 0.1 1 78 10 10 LEU CG C 26.9 0.1 1 79 10 10 LEU CD1 C 23.1 0.1 1 80 10 10 LEU CD2 C 22.3 0.1 1 81 11 11 TRP H H 7.78 0.02 1 82 11 11 TRP HA H 4.61 0.02 1 83 11 11 TRP HB2 H 3.21 0.02 2 84 11 11 TRP HB3 H 3.33 0.02 2 85 11 11 TRP HD1 H 7.10 0.02 1 86 11 11 TRP HE1 H 9.12 0.02 1 87 11 11 TRP HE3 H 7.61 0.02 1 88 11 11 TRP HZ2 H 7.42 0.02 1 89 11 11 TRP HZ3 H 7.09 0.02 1 90 11 11 TRP HH2 H 7.21 0.02 1 91 11 11 TRP CA C 58.5 0.1 1 92 11 11 TRP CB C 29.0 0.1 1 93 12 12 ASN H H 8.04 0.02 1 94 12 12 ASN HA H 4.63 0.02 1 95 12 12 ASN HB2 H 2.76 0.02 2 96 12 12 ASN HB3 H 2.83 0.02 2 97 12 12 ASN HD21 H 7.29 0.02 2 98 12 12 ASN HD22 H 6.57 0.02 2 99 12 12 ASN CA C 55.8 0.1 1 100 12 12 ASN CB C 38.7 0.1 1 101 13 13 TRP H H 7.87 0.02 1 102 13 13 TRP HA H 4.46 0.02 1 103 13 13 TRP HB2 H 3.35 0.02 2 104 13 13 TRP HB3 H 3.40 0.02 2 105 13 13 TRP HD1 H 7.07 0.02 1 106 13 13 TRP HE1 H 9.21 0.02 1 107 13 13 TRP HE3 H 7.52 0.02 1 108 13 13 TRP HZ2 H 7.43 0.02 1 109 13 13 TRP HZ3 H 7.13 0.02 1 110 13 13 TRP HH2 H 7.24 0.02 1 111 13 13 TRP CA C 59.8 0.1 1 112 13 13 TRP CB C 28.8 0.1 1 113 14 14 PHE H H 8.12 0.02 1 114 14 14 PHE HA H 4.14 0.02 1 115 14 14 PHE HB2 H 3.03 0.02 2 116 14 14 PHE HB3 H 3.11 0.02 2 117 14 14 PHE HD1 H 7.19 0.02 3 118 14 14 PHE HD2 H 7.19 0.02 3 119 14 14 PHE HE1 H 7.33 0.02 3 120 14 14 PHE HE2 H 7.33 0.02 3 121 14 14 PHE HZ H 7.04 0.02 1 122 14 14 PHE CA C 60.1 0.1 1 123 14 14 PHE CB C 38.7 0.1 1 124 15 15 ASP H H 8.10 0.02 1 125 15 15 ASP HA H 4.52 0.02 1 126 15 15 ASP HB2 H 2.80 0.02 2 127 15 15 ASP HB3 H 2.86 0.02 2 128 15 15 ASP CA C 55.7 0.1 1 129 15 15 ASP CB C 39.0 0.1 1 130 16 16 ILE H H 8.02 0.02 1 131 16 16 ILE HA H 3.98 0.02 1 132 16 16 ILE HB H 1.93 0.02 1 133 16 16 ILE HG12 H 1.68 0.02 2 134 16 16 ILE HG13 H 1.30 0.02 2 135 16 16 ILE HG2 H 1.03 0.02 1 136 16 16 ILE HD1 H 0.91 0.02 1 137 16 16 ILE CA C 64.4 0.1 1 138 16 16 ILE CB C 38.5 0.1 1 139 16 16 ILE CG2 C 16.8 0.1 1 140 16 16 ILE CD1 C 12.5 0.1 1 141 17 17 THR H H 7.99 0.02 1 142 17 17 THR HA H 3.98 0.02 1 143 17 17 THR HB H 4.10 0.02 1 144 17 17 THR HG2 H 1.06 0.02 1 145 17 17 THR CA C 65.6 0.1 1 146 17 17 THR CB C 69.0 0.1 1 147 17 17 THR CG2 C 20.8 0.1 1 148 18 18 ASN H H 7.86 0.02 1 149 18 18 ASN HA H 4.62 0.02 1 150 18 18 ASN HB2 H 2.68 0.02 2 151 18 18 ASN HB3 H 2.81 0.02 2 152 18 18 ASN HD21 H 7.05 0.02 2 153 18 18 ASN HD22 H 5.92 0.02 2 154 18 18 ASN CA C 54.9 0.1 1 155 18 18 ASN CB C 38.7 0.1 1 156 19 19 TRP H H 8.04 0.02 1 157 19 19 TRP HA H 4.72 0.02 1 158 19 19 TRP HB2 H 3.42 0.02 2 159 19 19 TRP HB3 H 3.55 0.02 2 160 19 19 TRP HD1 H 7.22 0.02 1 161 19 19 TRP HE1 H 9.18 0.02 1 162 19 19 TRP HE3 H 7.62 0.02 1 163 19 19 TRP HZ2 H 7.39 0.02 1 164 19 19 TRP HZ3 H 7.06 0.02 1 165 19 19 TRP HH2 H 7.20 0.02 1 166 19 19 TRP CA C 59.8 0.1 1 167 19 19 TRP CB C 29.2 0.1 1 168 20 20 LEU H H 8.20 0.02 1 169 20 20 LEU HA H 4.05 0.02 1 170 20 20 LEU HB2 H 1.50 0.02 2 171 20 20 LEU HB3 H 1.86 0.02 2 172 20 20 LEU HG H 1.84 0.02 1 173 20 20 LEU HD1 H 0.90 0.02 2 174 20 20 LEU HD2 H 0.94 0.02 2 175 20 20 LEU CA C 57.7 0.1 1 176 20 20 LEU CB C 41.8 0.1 1 177 20 20 LEU CG C 26.8 0.1 1 178 20 20 LEU CD1 C 23.1 0.1 1 179 20 20 LEU CD2 C 24.3 0.1 1 180 21 21 TRP H H 7.89 0.02 1 181 21 21 TRP HA H 4.28 0.02 1 182 21 21 TRP HB2 H 3.40 0.02 2 183 21 21 TRP HB3 H 3.40 0.02 2 184 21 21 TRP HD1 H 7.03 0.02 1 185 21 21 TRP HE1 H 9.25 0.02 1 186 21 21 TRP HE3 H 7.39 0.02 1 187 21 21 TRP HZ2 H 7.44 0.02 1 188 21 21 TRP HZ3 H 7.05 0.02 1 189 21 21 TRP HH2 H 7.18 0.02 1 190 21 21 TRP CA C 60.4 0.1 1 191 21 21 TRP CB C 28.8 0.1 1 192 22 22 TYR H H 7.57 0.02 1 193 22 22 TYR HA H 4.08 0.02 1 194 22 22 TYR HB2 H 2.93 0.02 2 195 22 22 TYR HB3 H 3.03 0.02 2 196 22 22 TYR HD1 H 7.13 0.02 3 197 22 22 TYR HD2 H 7.13 0.02 3 198 22 22 TYR HE1 H 6.85 0.02 3 199 22 22 TYR HE2 H 6.85 0.02 3 200 22 22 TYR CA C 61.2 0.1 1 201 22 22 TYR CB C 37.9 0.1 1 202 23 23 ILE H H 8.02 0.02 1 203 23 23 ILE HA H 3.83 0.02 1 204 23 23 ILE HB H 1.86 0.02 1 205 23 23 ILE HG12 H 1.17 0.02 2 206 23 23 ILE HG13 H 1.50 0.02 2 207 23 23 ILE HG2 H 0.92 0.02 1 208 23 23 ILE HD1 H 0.80 0.02 1 209 23 23 ILE CA C 64.2 0.1 1 210 23 23 ILE CB C 37.6 0.1 1 211 23 23 ILE CG1 C 28.3 0.1 1 212 23 23 ILE CG2 C 16.8 0.1 1 213 23 23 ILE CD1 C 11.5 0.1 1 214 24 24 LYS H H 7.83 0.02 1 215 24 24 LYS HA H 3.94 0.02 1 216 24 24 LYS HB2 H 1.86 0.02 2 217 24 24 LYS HB3 H 1.91 0.02 2 218 24 24 LYS HG2 H 1.40 0.02 2 219 24 24 LYS HG3 H 1.59 0.02 2 220 24 24 LYS HD2 H 1.63 0.02 2 221 24 24 LYS HD3 H 1.63 0.02 2 222 24 24 LYS CA C 60.0 0.1 1 223 24 24 LYS CB C 31.9 0.1 1 224 24 24 LYS CG C 25.3 0.1 1 225 25 25 LEU H H 7.64 0.02 1 226 25 25 LEU HA H 4.08 0.02 1 227 25 25 LEU HB2 H 1.56 0.02 2 228 25 25 LEU HB3 H 1.76 0.02 2 229 25 25 LEU HG H 1.63 0.02 1 230 25 25 LEU HD1 H 0.91 0.02 2 231 25 25 LEU HD2 H 0.90 0.02 2 232 25 25 LEU CA C 58.1 0.1 1 233 25 25 LEU CB C 41.7 0.1 1 234 25 25 LEU CG C 26.9 0.1 1 235 25 25 LEU CD1 C 23.9 0.1 1 236 25 25 LEU CD2 C 23.8 0.1 1 237 26 26 PHE H H 8.18 0.02 1 238 26 26 PHE HA H 4.18 0.02 1 239 26 26 PHE HB2 H 3.14 0.02 2 240 26 26 PHE HB3 H 3.30 0.02 2 241 26 26 PHE HD1 H 7.18 0.02 3 242 26 26 PHE HD2 H 7.18 0.02 3 243 26 26 PHE HE1 H 7.26 0.02 3 244 26 26 PHE HE2 H 7.26 0.02 3 245 26 26 PHE HZ H 7.22 0.02 1 246 26 26 PHE CA C 61.6 0.1 1 247 26 26 PHE CB C 38.8 0.1 1 248 27 27 ILE H H 8.50 0.02 1 249 27 27 ILE HA H 3.59 0.02 1 250 27 27 ILE HB H 2.02 0.02 1 251 27 27 ILE HG12 H 1.32 0.02 2 252 27 27 ILE HG13 H 1.93 0.02 2 253 27 27 ILE HG2 H 0.96 0.02 1 254 27 27 ILE HD1 H 0.91 0.02 1 255 27 27 ILE CA C 65.1 0.1 1 256 27 27 ILE CB C 37.9 0.1 1 257 27 27 ILE CG1 C 28.7 0.1 1 258 27 27 ILE CG2 C 16.6 0.1 1 259 27 27 ILE CD1 C 12.2 0.1 1 260 28 28 MET H H 8.05 0.02 1 261 28 28 MET HA H 4.17 0.02 1 262 28 28 MET HB2 H 2.27 0.02 2 263 28 28 MET HB3 H 2.43 0.02 2 264 28 28 MET HG2 H 2.59 0.02 2 265 28 28 MET HG3 H 2.81 0.02 2 266 28 28 MET HE H 2.11 0.02 1 267 28 28 MET CA C 58.9 0.1 1 268 28 28 MET CB C 32.3 0.1 1 269 28 28 MET CG C 32.1 0.1 1 270 28 28 MET CE C 16.1 0.1 1 271 29 29 ILE H H 8.47 0.02 1 272 29 29 ILE HA H 3.76 0.02 1 273 29 29 ILE HB H 2.02 0.02 1 274 29 29 ILE HG12 H 1.16 0.02 2 275 29 29 ILE HG13 H 1.83 0.02 2 276 29 29 ILE HG2 H 0.90 0.02 1 277 29 29 ILE HD1 H 0.89 0.02 1 278 29 29 ILE CA C 65.2 0.1 1 279 29 29 ILE CB C 37.9 0.1 1 280 29 29 ILE CG1 C 28.6 0.1 1 281 29 29 ILE CG2 C 16.3 0.1 1 282 29 29 ILE CD1 C 11.9 0.1 1 283 30 30 VAL H H 8.58 0.02 1 284 30 30 VAL HA H 3.55 0.02 1 285 30 30 VAL HB H 1.87 0.02 1 286 30 30 VAL HG1 H 0.70 0.02 2 287 30 30 VAL HG2 H 0.82 0.02 2 288 30 30 VAL CA C 66.7 0.1 1 289 30 30 VAL CB C 31.4 0.1 1 290 30 30 VAL CG1 C 21.9 0.1 1 291 30 30 VAL CG2 C 20.7 0.1 1 292 31 31 GLY H H 8.28 0.02 1 293 31 31 GLY HA2 H 3.81 0.02 2 294 31 31 GLY HA3 H 3.91 0.02 2 295 31 31 GLY CA C 46.8 0.1 1 296 32 32 LYS H H 7.88 0.02 1 297 32 32 LYS HA H 4.24 0.02 1 298 32 32 LYS HB2 H 1.99 0.02 2 299 32 32 LYS HB3 H 2.10 0.02 2 300 32 32 LYS HG2 H 1.57 0.02 2 301 32 32 LYS HG3 H 1.65 0.02 2 302 32 32 LYS CA C 57.9 0.1 1 303 32 32 LYS CB C 32.4 0.1 1 304 32 32 LYS CG C 25.1 0.1 1 305 33 33 LYS H H 8.24 0.02 1 306 33 33 LYS HA H 4.21 0.02 1 307 33 33 LYS HB2 H 2.00 0.02 2 308 33 33 LYS HB3 H 2.04 0.02 2 309 33 33 LYS HG2 H 1.55 0.02 2 310 33 33 LYS HG3 H 1.55 0.02 2 311 33 33 LYS HD2 H 1.64 0.02 2 312 33 33 LYS HD3 H 1.64 0.02 2 313 33 33 LYS CA C 58.1 0.1 1 314 33 33 LYS CB C 33.3 0.1 1 315 34 34 LYS H H 8.34 0.02 1 316 34 34 LYS HA H 4.27 0.02 1 317 34 34 LYS HB2 H 1.97 0.02 2 318 34 34 LYS HB3 H 1.97 0.02 2 319 34 34 LYS HG2 H 1.55 0.02 2 320 34 34 LYS HG3 H 1.55 0.02 2 321 34 34 LYS HD2 H 1.76 0.02 2 322 34 34 LYS HD3 H 1.76 0.02 2 323 34 34 LYS CA C 58.3 0.1 1 324 34 34 LYS CB C 32.6 0.1 1 325 35 35 LYS H H 7.96 0.02 1 326 35 35 LYS HA H 4.33 0.02 1 327 35 35 LYS HB2 H 2.00 0.02 2 328 35 35 LYS HB3 H 2.00 0.02 2 329 35 35 LYS HG2 H 1.57 0.02 2 330 35 35 LYS HG3 H 1.57 0.02 2 331 35 35 LYS HD2 H 1.61 0.02 2 332 35 35 LYS HD3 H 1.61 0.02 2 333 35 35 LYS CA C 56.9 0.1 1 334 35 35 LYS CB C 32.4 0.1 1 335 36 36 LYS H H 8.09 0.02 1 336 36 36 LYS HA H 4.34 0.02 1 337 36 36 LYS HB2 H 1.92 0.02 2 338 36 36 LYS HB3 H 1.98 0.02 2 339 36 36 LYS HG2 H 1.59 0.02 2 340 36 36 LYS HG3 H 1.59 0.02 2 341 36 36 LYS HD2 H 1.80 0.02 2 342 36 36 LYS HD3 H 1.80 0.02 2 343 36 36 LYS HE2 H 3.10 0.02 2 344 36 36 LYS HE3 H 3.10 0.02 2 345 36 36 LYS CA C 56.3 0.1 1 346 36 36 LYS CB C 32.9 0.1 1 347 36 36 LYS CG C 24.0 0.1 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _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 2 2 LYS HA H 4.47 0.02 1 2 2 2 LYS HB2 H 1.85 0.02 2 3 2 2 LYS HB3 H 1.93 0.02 2 4 2 2 LYS HD2 H 1.55 0.02 2 5 2 2 LYS HD3 H 1.55 0.02 2 6 3 3 LYS HA H 4.37 0.02 1 7 3 3 LYS HB2 H 1.85 0.02 2 8 3 3 LYS HB3 H 1.92 0.02 2 9 3 3 LYS HG2 H 1.50 0.02 2 10 3 3 LYS HG3 H 1.50 0.02 2 11 4 4 LYS HA H 4.34 0.02 1 12 4 4 LYS HB2 H 1.82 0.02 2 13 4 4 LYS HB3 H 1.87 0.02 2 14 4 4 LYS HG2 H 1.47 0.02 2 15 4 4 LYS HG3 H 1.52 0.02 2 16 5 5 ASP HA H 4.67 0.02 1 17 5 5 ASP HB2 H 2.69 0.02 2 18 6 6 LYS HA H 4.16 0.02 1 19 6 6 LYS HB2 H 1.78 0.02 2 20 6 6 LYS HB3 H 1.78 0.02 2 21 6 6 LYS HG2 H 1.29 0.02 2 22 6 6 LYS HG3 H 1.29 0.02 2 23 6 6 LYS HD2 H 1.63 0.02 2 24 6 6 LYS HD3 H 1.63 0.02 2 25 6 6 LYS HE2 H 2.89 0.02 2 26 6 6 LYS HE3 H 2.89 0.02 2 27 7 7 TRP HA H 4.58 0.02 1 28 7 7 TRP HB2 H 3.35 0.02 2 29 7 7 TRP HB3 H 3.41 0.02 2 30 7 7 TRP HD1 H 7.28 0.02 1 31 7 7 TRP HE3 H 7.64 0.02 1 32 7 7 TRP HZ2 H 7.44 0.02 1 33 7 7 TRP HZ3 H 7.16 0.02 1 34 7 7 TRP HH2 H 7.24 0.02 1 35 8 8 ALA HA H 4.19 0.02 1 36 8 8 ALA HB H 1.48 0.02 1 37 9 9 SER HA H 4.40 0.02 1 38 9 9 SER HB2 H 3.92 0.02 2 39 9 9 SER HB3 H 4.00 0.02 2 40 10 10 LEU HA H 4.28 0.02 1 41 10 10 LEU HB2 H 1.58 0.02 2 42 10 10 LEU HB3 H 1.66 0.02 2 43 10 10 LEU HG H 1.58 0.02 1 44 10 10 LEU HD1 H 0.82 0.02 2 45 10 10 LEU HD2 H 0.89 0.02 2 46 11 11 TRP HA H 4.57 0.02 1 47 11 11 TRP HB2 H 3.17 0.02 2 48 11 11 TRP HB3 H 3.30 0.02 2 49 11 11 TRP HD1 H 7.06 0.02 1 50 11 11 TRP HE3 H 7.58 0.02 1 51 11 11 TRP HZ2 H 7.41 0.02 1 52 11 11 TRP HZ3 H 7.04 0.02 1 53 11 11 TRP HH2 H 7.18 0.02 1 54 12 12 ASN HA H 4.58 0.02 1 55 12 12 ASN HB2 H 2.76 0.02 2 56 12 12 ASN HB3 H 2.86 0.02 2 57 13 13 TRP HA H 4.43 0.02 1 58 13 13 TRP HB2 H 3.34 0.02 2 59 13 13 TRP HB3 H 3.44 0.02 2 60 13 13 TRP HD1 H 7.05 0.02 1 61 13 13 TRP HE3 H 7.51 0.02 1 62 13 13 TRP HZ2 H 7.42 0.02 1 63 13 13 TRP HZ3 H 7.11 0.02 1 64 13 13 TRP HH2 H 7.21 0.02 1 65 14 14 PHE HA H 4.06 0.02 1 66 14 14 PHE HB2 H 3.03 0.02 2 67 14 14 PHE HB3 H 3.12 0.02 2 68 14 14 PHE HD1 H 7.17 0.02 3 69 14 14 PHE HD2 H 7.17 0.02 3 70 14 14 PHE HE1 H 7.30 0.02 3 71 14 14 PHE HE2 H 7.30 0.02 3 72 14 14 PHE HZ H 7.02 0.02 1 73 15 15 ASP HA H 4.47 0.02 1 74 15 15 ASP HB2 H 2.77 0.02 2 75 15 15 ASP HB3 H 2.86 0.02 2 76 16 16 ILE HA H 3.94 0.02 1 77 16 16 ILE HB H 1.91 0.02 1 78 16 16 ILE HG12 H 1.67 0.02 2 79 16 16 ILE HG13 H 1.27 0.02 2 80 16 16 ILE HG2 H 1.01 0.02 1 81 16 16 ILE HD1 H 0.89 0.02 1 82 17 17 THR HA H 3.94 0.02 1 83 17 17 THR HB H 4.03 0.02 1 84 17 17 THR HG2 H 1.00 0.02 1 85 18 18 ASN HA H 4.58 0.02 1 86 18 18 ASN HB2 H 2.64 0.02 2 87 18 18 ASN HB3 H 2.80 0.02 2 88 19 19 TRP HB2 H 3.40 0.02 2 89 19 19 TRP HB3 H 3.54 0.02 2 90 19 19 TRP HD1 H 7.18 0.02 1 91 19 19 TRP HE3 H 7.60 0.02 1 92 19 19 TRP HZ2 H 7.37 0.02 1 93 19 19 TRP HZ3 H 7.04 0.02 1 94 19 19 TRP HH2 H 7.18 0.02 1 95 20 20 LEU H H 8.26 0.02 1 96 20 20 LEU HA H 4.02 0.02 1 97 20 20 LEU HB2 H 1.48 0.02 2 98 20 20 LEU HB3 H 1.85 0.02 2 99 20 20 LEU HD2 H 0.89 0.02 2 100 21 21 TRP H H 7.91 0.02 1 101 21 21 TRP HA H 4.23 0.02 1 102 21 21 TRP HB2 H 3.38 0.02 2 103 21 21 TRP HB3 H 3.38 0.02 2 104 21 21 TRP HD1 H 6.99 0.02 1 105 21 21 TRP HE3 H 7.34 0.02 1 106 21 21 TRP HZ2 H 7.40 0.02 1 107 21 21 TRP HZ3 H 7.06 0.02 1 108 21 21 TRP HH2 H 7.22 0.02 1 109 22 22 TYR H H 7.57 0.02 1 110 22 22 TYR HA H 4.05 0.02 1 111 22 22 TYR HB2 H 2.90 0.02 2 112 22 22 TYR HB3 H 3.01 0.02 2 113 22 22 TYR HD1 H 7.13 0.02 3 114 22 22 TYR HD2 H 7.13 0.02 3 115 22 22 TYR HE1 H 6.84 0.02 3 116 22 22 TYR HE2 H 6.84 0.02 3 117 23 23 ILE H H 8.03 0.02 1 118 23 23 ILE HA H 3.81 0.02 1 119 23 23 ILE HB H 1.83 0.02 1 120 23 23 ILE HG12 H 1.12 0.02 2 121 23 23 ILE HG13 H 1.46 0.02 2 122 23 23 ILE HG2 H 0.90 0.02 1 123 23 23 ILE HD1 H 0.76 0.02 1 124 24 24 LYS H H 7.85 0.02 1 125 24 24 LYS HA H 3.91 0.02 1 126 24 24 LYS HB2 H 1.84 0.02 2 127 24 24 LYS HB3 H 1.89 0.02 2 128 24 24 LYS HG2 H 1.38 0.02 2 129 24 24 LYS HG3 H 1.59 0.02 2 130 24 24 LYS HD2 H 1.62 0.02 2 131 24 24 LYS HD3 H 1.62 0.02 2 132 25 25 LEU H H 7.62 0.02 1 133 25 25 LEU HA H 4.05 0.02 1 134 25 25 LEU HB2 H 1.51 0.02 2 135 25 25 LEU HB3 H 1.75 0.02 2 136 25 25 LEU HG H 1.61 0.02 1 137 25 25 LEU HD2 H 0.89 0.02 2 138 26 26 PHE H H 8.17 0.02 1 139 26 26 PHE HA H 4.16 0.02 1 140 26 26 PHE HB2 H 3.12 0.02 2 141 26 26 PHE HB3 H 3.29 0.02 2 142 26 26 PHE HD1 H 7.16 0.02 3 143 26 26 PHE HD2 H 7.16 0.02 3 144 26 26 PHE HE1 H 7.25 0.02 3 145 26 26 PHE HE2 H 7.25 0.02 3 146 26 26 PHE HZ H 7.19 0.02 1 147 27 27 ILE H H 8.52 0.02 1 148 27 27 ILE HA H 3.56 0.02 1 149 27 27 ILE HB H 2.00 0.02 1 150 27 27 ILE HG12 H 1.29 0.02 2 151 27 27 ILE HG13 H 1.94 0.02 2 152 27 27 ILE HG2 H 0.94 0.02 1 153 27 27 ILE HD1 H 0.89 0.02 1 154 28 28 MET H H 8.06 0.02 1 155 28 28 MET HA H 4.15 0.02 1 156 28 28 MET HB2 H 2.25 0.02 2 157 28 28 MET HB3 H 2.42 0.02 2 158 28 28 MET HG2 H 2.56 0.02 2 159 28 28 MET HG3 H 2.79 0.02 2 160 28 28 MET HE H 2.08 0.02 1 161 29 29 ILE H H 8.52 0.02 1 162 29 29 ILE HA H 3.71 0.02 1 163 29 29 ILE HB H 2.00 0.02 1 164 29 29 ILE HG12 H 1.13 0.02 2 165 29 29 ILE HG13 H 1.83 0.02 2 166 29 29 ILE HG2 H 0.88 0.02 1 167 29 29 ILE HD1 H 0.66 0.02 1 168 30 30 VAL H H 8.62 0.02 1 169 30 30 VAL HA H 3.50 0.02 1 170 30 30 VAL HB H 1.85 0.02 1 171 30 30 VAL HG1 H 0.66 0.02 2 172 30 30 VAL HG2 H 0.80 0.02 2 173 31 31 GLY HA2 H 3.78 0.02 2 174 31 31 GLY HA3 H 3.90 0.02 2 stop_ save_