data_19262 ####################### # 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 19262 _BMRB_flat_file_name bmr19262.str _Entry_type original _Submission_date 2013-05-23 _Accession_date 2013-05-23 _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 Serrano Soraya . . 2 Huarte Nerea . . 3 Nieva Jose L. . 4 Jimenez 'M. Angeles' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 190 "13C chemical shifts" 18 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-01-21 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19263 'peptide derived from the membrane proximal external region of HIV-1 gp41 in DPC' stop_ _Original_release_date 2014-01-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and immunogenicity of a peptide vaccine based on the membrane proximal external region of HIV-1 gp41' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Serrano Soraya . . 2 Araujo Aitziber . . 3 Apellaniz Beatriz . . 4 'de la Arada' Igor . . 5 Huarte Nerea . . 6 Arrondo Jose L.R. . 7 Jimenez 'M. Angeles' . . 8 Nieva Jose L. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MPERp _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MPERp-1 $MPERp 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_MPERp _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MPERp _Molecular_mass 3656.148 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; NEQELLELDKWASLWNWFNI TNWLWYIK ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 GLU 3 GLN 4 GLU 5 LEU 6 LEU 7 GLU 8 LEU 9 ASP 10 LYS 11 TRP 12 ALA 13 SER 14 LEU 15 TRP 16 ASN 17 TRP 18 PHE 19 ASN 20 ILE 21 THR 22 ASN 23 TRP 24 LEU 25 TRP 26 TYR 27 ILE 28 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-23 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15605 mper 78.57 22 100.00 100.00 4.03e-05 BMRB 18237 entity 100.00 59 100.00 100.00 1.15e-09 BMRB 19215 gp41-M-MAT 100.00 59 100.00 100.00 1.15e-09 BMRB 19263 MPERp 100.00 28 100.00 100.00 4.85e-09 PDB 1JAU "Nmr Solution Structure Of The Trp-Rich Peptide Of Hiv Gp41 Bound To Dpc Micelles" 67.86 20 100.00 100.00 6.10e-03 PDB 1JAV "Average Nmr Solution Structure Of The Trp-Rich Peptide Of Hiv Gp41 Bound To Dpc Micelles" 67.86 20 100.00 100.00 6.10e-03 PDB 2LP7 "Structure Of Gp41-m-mat, A Membrane Associated Mper Trimer From Hiv-1 Gp41." 100.00 59 100.00 100.00 1.15e-09 PDB 2M7W "Independently Verified Structure Of Gp41-m-mat, A Membrane Associated Mper Trimer From Hiv-1 Gp41" 100.00 59 100.00 100.00 1.15e-09 PDB 2M8M "Nmr Assignment And Structure Of A Peptide Derived From The Membrane Proximal External Region Of Hiv-1 Gp41 In The Presence Of H" 100.00 28 100.00 100.00 4.85e-09 PDB 2M8O "Nmr Assignment And Structure Of A Peptide Derived From The Membrane Proximal External Region Of Hiv-1 Gp41 In Dpc" 100.00 28 100.00 100.00 4.85e-09 PDB 2PV6 "Hiv-1 Gp41 Membrane Proximal Ectodomain Region Peptide In Dpc Micelle" 78.57 22 100.00 100.00 4.03e-05 PDB 2X7R "Crystal Structure Of A Late Fusion Intermediate Of Hiv-1 Gp41" 100.00 63 100.00 100.00 1.70e-09 PDB 3D0L "Crystal Structure Of The Hiv-1 Broadly Neutralizing Antibody 2f5 In Complex With The Gp41 Fp-Mper Hyb3k Construct 514gigalflgfl" 57.14 35 100.00 100.00 5.63e-01 PDB 3DRQ "Crystal Structure Of The Hiv-1 Broadly Neutralizing Antibody 2f5 In Complex With The Gp41 Fp-Mper Hyb3k Construct 514gigalflgfl" 57.14 35 100.00 100.00 5.63e-01 PDB 3DRT "Crystal Structure Of The Hiv-1 Broadly Neutralizing Antibody 2f5 In Complex With The Gp41 Scrambledfp-Mper Scrhyb3k Construct G" 57.14 35 100.00 100.00 5.63e-01 PDB 3EGS "Crystal Structure Of The Hiv-1 Broadly Neutralizing Antibody 2f5 In Complex With The Gp41 Scrambledfp-Mper Scrhyb3k Construct G" 57.14 35 100.00 100.00 5.63e-01 PDB 3G9R "Structure Of The Hiv-1 Gp41 Membrane-Proximal Ectodomain Region In A Putative Prefusion Conformation" 78.57 42 100.00 100.00 1.19e-05 PDB 3GWO "Structure Of The C-terminal Domain Of A Putative Hiv-1 Gp41 Fusion Intermediate" 100.00 54 100.00 100.00 2.61e-09 PDB 3H00 "Structure Of The C-terminal Domain Of A Putative Hiv-1 Gp41 Fusion Intermediate" 67.86 39 100.00 100.00 5.13e-03 PDB 3H01 "Structure Of The C-terminal Domain Of A Putative Hiv-1 Gp41 Fusion Intermediate" 96.43 54 100.00 100.00 1.28e-08 PDB 3MNW "Crystal Structure Of The Non-Neutralizing Hiv Antibody 13h11 Fab Fragment With A Gp41 Mper-Derived Peptide In A Helical Conform" 57.14 21 100.00 100.00 1.83e+00 DBJ BAA12995 "Env [Human immunodeficiency virus 1]" 100.00 856 100.00 100.00 4.09e-09 DBJ BAA13003 "Env [Human immunodeficiency virus 1]" 100.00 856 100.00 100.00 4.29e-09 DBJ BAD66665 "envelope protein [Simian-Human immunodeficiency virus]" 100.00 854 100.00 100.00 4.33e-09 DBJ BAF34648 "envelope polyprotein [HIV-1 vector pNL-DT5R]" 100.00 854 100.00 100.00 4.46e-09 DBJ BAH97413 "Env [Human immunodeficiency virus 1]" 100.00 858 100.00 100.00 4.60e-09 EMBL CAA25903 "unnamed protein product [Human immunodeficiency virus 1]" 100.00 833 100.00 100.00 3.64e-09 EMBL CAA77628 "env polyprotein [Human immunodeficiency virus 1]" 100.00 851 100.00 100.00 4.08e-09 EMBL CAI79675 "envelope glycoprotein [Human immunodeficiency virus 1]" 60.71 143 100.00 100.00 2.52e-01 EMBL CAI79676 "envelope glycoprotein [Human immunodeficiency virus 1]" 60.71 143 100.00 100.00 2.63e-01 EMBL CAI79677 "envelope glycoprotein [Human immunodeficiency virus 1]" 60.71 143 100.00 100.00 2.65e-01 GB AAA19136 "gp41, partial [Human immunodeficiency virus 1]" 64.29 34 100.00 100.00 2.50e-02 GB AAA19137 "gp41, partial [Human immunodeficiency virus 1]" 64.29 34 100.00 100.00 2.45e-02 GB AAA19138 "gp41, partial [Human immunodeficiency virus 1]" 64.29 49 100.00 100.00 3.88e-02 GB AAA19139 "gp41, partial [Human immunodeficiency virus 1]" 64.29 49 100.00 100.00 3.91e-02 GB AAA19148 "gp41, partial [Human immunodeficiency virus 1]" 64.29 34 100.00 100.00 2.60e-02 PIR VCLJSC "env polyprotein precursor - human immunodeficiency virus type 1 (isolate SC)" 100.00 861 100.00 100.00 3.87e-09 PRF 1102247A "protein env-lor" 100.00 863 100.00 100.00 4.18e-09 REF NP_057856 "Envelope surface glycoprotein gp160, precursor [Human immunodeficiency virus 1]" 100.00 856 100.00 100.00 4.17e-09 REF NP_579895 "Envelope transmembrane glycoprotein gp41 [Human immunodeficiency virus 1]" 100.00 345 100.00 100.00 2.55e-09 SP P03375 "RecName: Full=Envelope glycoprotein gp160; AltName: Full=Env polyprotein; Contains: RecName: Full=Surface protein gp120; Short=" 100.00 856 100.00 100.00 4.21e-09 SP P03377 "RecName: Full=Envelope glycoprotein gp160; AltName: Full=Env polyprotein; Contains: RecName: Full=Surface protein gp120; Short=" 100.00 861 100.00 100.00 4.06e-09 SP P04578 "RecName: Full=Envelope glycoprotein gp160; AltName: Full=Env polyprotein; Contains: RecName: Full=Surface protein gp120; Short=" 100.00 856 100.00 100.00 4.17e-09 SP P04582 "RecName: Full=Envelope glycoprotein gp160; AltName: Full=Env polyprotein; Contains: RecName: Full=Surface protein gp120; Short=" 100.00 851 100.00 100.00 4.16e-09 SP P04624 "RecName: Full=Envelope glycoprotein gp160; AltName: Full=Env polyprotein; Contains: RecName: Full=Surface protein gp120; Short=" 100.00 856 100.00 100.00 4.17e-09 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MPERp HIV 11676 Viruses . Lentivirus 'Human Immunodeficiency Virus 1' 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 $MPERp '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 $MPERp 0.5 mM 'natural abundance' H2O 67.5 % 'natural abundance' D2O 7.5 % '[U-100% 2H]' hexafluoroisopropanol 25 % 'natural abundance' HEPES 2 mM 'natural abundance' DSS 0.1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 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_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 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 7.0 . 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_ _Experiment_label '2D 1H-1H COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC aliphatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MPERp-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 1 1 ASN HB2 H 3.22 0.01 2 2 1 1 ASN HB3 H 3.37 0.01 2 3 1 1 ASN HD21 H 7.72 0.01 2 4 1 1 ASN HD22 H 6.99 0.01 2 5 2 2 GLU HA H 4.17 0.01 1 6 2 2 GLU HB2 H 2.15 0.01 2 7 2 2 GLU HB3 H 2.15 0.01 2 8 2 2 GLU HG2 H 2.49 0.01 2 9 2 2 GLU HG3 H 2.49 0.01 2 10 3 3 GLN H H 8.34 0.01 1 11 3 3 GLN HA H 4.04 0.01 1 12 3 3 GLN HB2 H 2.15 0.01 2 13 3 3 GLN HB3 H 2.18 0.01 2 14 3 3 GLN HG2 H 2.46 0.01 2 15 3 3 GLN HG3 H 2.46 0.01 2 16 4 4 GLU H H 8.09 0.01 1 17 4 4 GLU HA H 4.09 0.01 1 18 4 4 GLU HB2 H 2.13 0.01 2 19 4 4 GLU HB3 H 2.20 0.01 2 20 4 4 GLU HG2 H 2.45 0.01 2 21 4 4 GLU HG3 H 2.52 0.01 2 22 5 5 LEU H H 7.56 0.01 1 23 5 5 LEU HA H 4.22 0.01 1 24 5 5 LEU HB2 H 1.76 0.01 2 25 5 5 LEU HB3 H 1.83 0.01 2 26 5 5 LEU HG H 1.76 0.01 1 27 5 5 LEU HD1 H 0.93 0.01 2 28 5 5 LEU HD2 H 0.99 0.01 2 29 5 5 LEU CD1 C 23.0 0.1 2 30 5 5 LEU CD2 C 23.7 0.1 2 31 6 6 LEU H H 7.91 0.01 1 32 6 6 LEU HA H 4.18 0.01 1 33 6 6 LEU HB2 H 1.65 0.01 2 34 6 6 LEU HB3 H 1.93 0.01 2 35 6 6 LEU HG H 1.83 0.01 1 36 6 6 LEU HD1 H 0.94 0.01 2 37 6 6 LEU HD2 H 0.97 0.01 2 38 6 6 LEU CD1 C 23.5 0.1 2 39 6 6 LEU CD2 C 24.3 0.1 2 40 7 7 GLU H H 7.92 0.01 1 41 7 7 GLU HA H 4.17 0.01 1 42 7 7 GLU HB2 H 2.21 0.01 2 43 7 7 GLU HB3 H 2.27 0.01 2 44 7 7 GLU HG2 H 2.49 0.01 2 45 7 7 GLU HG3 H 2.58 0.01 2 46 8 8 LEU H H 8.17 0.01 1 47 8 8 LEU HA H 4.30 0.01 1 48 8 8 LEU HB2 H 1.88 0.01 2 49 8 8 LEU HB3 H 1.88 0.01 2 50 8 8 LEU HG H 1.84 0.01 1 51 8 8 LEU HD1 H 0.94 0.01 2 52 8 8 LEU HD2 H 1.00 0.01 2 53 8 8 LEU CD1 C 22.6 0.1 2 54 8 8 LEU CD2 C 23.4 0.1 2 55 9 9 ASP H H 8.48 0.01 1 56 9 9 ASP HA H 4.50 0.01 1 57 9 9 ASP HB2 H 2.92 0.01 2 58 9 9 ASP HB3 H 3.01 0.01 2 59 10 10 LYS H H 8.17 0.01 1 60 10 10 LYS HA H 4.09 0.01 1 61 10 10 LYS HB2 H 2.00 0.01 2 62 10 10 LYS HB3 H 2.07 0.01 2 63 10 10 LYS HG2 H 1.42 0.01 2 64 10 10 LYS HG3 H 1.60 0.01 2 65 10 10 LYS HD2 H 1.68 0.01 2 66 10 10 LYS HD3 H 1.68 0.01 2 67 10 10 LYS HE2 H 2.88 0.01 2 68 10 10 LYS HE3 H 2.88 0.01 2 69 10 10 LYS CE C 42.1 0.1 1 70 11 11 TRP H H 8.33 0.01 1 71 11 11 TRP HA H 4.48 0.01 1 72 11 11 TRP HB2 H 3.40 0.01 2 73 11 11 TRP HB3 H 3.50 0.01 2 74 11 11 TRP HD1 H 7.11 0.01 1 75 11 11 TRP HE1 H 9.06 0.01 1 76 11 11 TRP HE3 H 7.64 0.01 1 77 11 11 TRP HZ2 H 7.11 0.01 1 78 11 11 TRP HZ3 H 7.04 0.01 1 79 11 11 TRP HH2 H 6.97 0.01 1 80 12 12 ALA H H 9.12 0.01 1 81 12 12 ALA HA H 3.98 0.01 1 82 12 12 ALA HB H 1.61 0.01 1 83 12 12 ALA CB C 17.6 0.1 1 84 13 13 SER H H 8.15 0.01 1 85 13 13 SER HA H 4.32 0.01 1 86 14 14 LEU H H 7.99 0.01 1 87 14 14 LEU HA H 4.29 0.01 1 88 14 14 LEU HB2 H 1.73 0.01 2 89 14 14 LEU HB3 H 1.83 0.01 2 90 14 14 LEU HG H 1.71 0.01 1 91 14 14 LEU HD1 H 0.88 0.01 2 92 14 14 LEU HD2 H 0.92 0.01 2 93 14 14 LEU CD1 C 23.3 0.1 2 94 14 14 LEU CD2 C 23.8 0.1 2 95 15 15 TRP H H 8.62 0.01 1 96 15 15 TRP HA H 4.39 0.01 1 97 15 15 TRP HB2 H 2.80 0.01 2 98 15 15 TRP HB3 H 3.13 0.01 2 99 15 15 TRP HD1 H 6.99 0.01 1 100 15 15 TRP HE1 H 8.97 0.01 1 101 15 15 TRP HE3 H 7.52 0.01 1 102 15 15 TRP HZ2 H 7.44 0.01 1 103 15 15 TRP HZ3 H 7.06 0.01 1 104 15 15 TRP HH2 H 7.24 0.01 1 105 16 16 ASN H H 8.46 0.01 1 106 16 16 ASN HA H 4.42 0.01 1 107 16 16 ASN HB2 H 2.77 0.01 2 108 16 16 ASN HB3 H 3.08 0.01 2 109 16 16 ASN HD21 H 7.37 0.01 2 110 16 16 ASN HD22 H 6.33 0.01 2 111 17 17 TRP H H 8.30 0.01 1 112 17 17 TRP HA H 4.36 0.01 1 113 17 17 TRP HB2 H 3.42 0.01 2 114 17 17 TRP HB3 H 3.58 0.01 2 115 17 17 TRP HD1 H 7.01 0.01 1 116 17 17 TRP HE1 H 9.02 0.01 1 117 17 17 TRP HE3 H 7.57 0.01 1 118 17 17 TRP HZ2 H 7.37 0.01 1 119 17 17 TRP HZ3 H 7.07 0.01 1 120 17 17 TRP HH2 H 7.17 0.01 1 121 18 18 PHE H H 9.14 0.01 1 122 18 18 PHE HA H 3.84 0.01 1 123 18 18 PHE HB2 H 3.12 0.01 2 124 18 18 PHE HB3 H 3.21 0.01 2 125 18 18 PHE HD1 H 7.09 0.01 3 126 18 18 PHE HD2 H 7.09 0.01 3 127 18 18 PHE HE1 H 7.29 0.01 3 128 18 18 PHE HE2 H 7.29 0.01 3 129 19 19 ASN H H 7.99 0.01 1 130 19 19 ASN HA H 4.20 0.01 1 131 19 19 ASN HB2 H 2.39 0.01 2 132 19 19 ASN HB3 H 2.66 0.01 2 133 20 20 ILE H H 8.45 0.01 1 134 20 20 ILE HA H 3.83 0.01 1 135 20 20 ILE HB H 1.82 0.01 1 136 20 20 ILE HG12 H 1.14 0.01 2 137 20 20 ILE HG13 H 1.70 0.01 2 138 20 20 ILE HG2 H 0.93 0.01 1 139 20 20 ILE HD1 H 0.85 0.01 1 140 20 20 ILE CG2 C 16.6 0.1 1 141 20 20 ILE CD1 C 12.4 0.1 1 142 21 21 THR H H 7.98 0.01 1 143 21 21 THR HA H 3.73 0.01 1 144 21 21 THR HB H 3.71 0.01 1 145 21 21 THR HG2 H 0.70 0.01 1 146 21 21 THR CG2 C 20.4 0.1 1 147 22 22 ASN H H 7.62 0.01 1 148 22 22 ASN HA H 4.44 0.01 1 149 22 22 ASN HB2 H 2.47 0.01 2 150 22 22 ASN HB3 H 2.65 0.01 2 151 22 22 ASN HD21 H 6.73 0.01 2 152 22 22 ASN HD22 H 5.33 0.01 2 153 23 23 TRP H H 7.99 0.01 1 154 23 23 TRP HB2 H 3.34 0.01 2 155 23 23 TRP HB3 H 3.52 0.01 2 156 23 23 TRP HD1 H 7.09 0.01 1 157 23 23 TRP HE1 H 9.09 0.01 1 158 23 23 TRP HE3 H 7.57 0.01 1 159 23 23 TRP HZ2 H 7.37 0.01 1 160 23 23 TRP HZ3 H 7.01 0.01 1 161 23 23 TRP HH2 H 7.17 0.01 1 162 24 24 LEU H H 8.46 0.01 1 163 24 24 LEU HA H 3.87 0.01 1 164 24 24 LEU HB2 H 1.40 0.01 2 165 24 24 LEU HB3 H 1.84 0.01 2 166 24 24 LEU HG H 1.84 0.01 1 167 24 24 LEU HD1 H 0.84 0.01 2 168 24 24 LEU HD2 H 0.86 0.01 2 169 24 24 LEU CD1 C 22.4 0.1 2 170 24 24 LEU CD2 C 24.4 0.1 2 171 25 25 TRP H H 8.11 0.01 1 172 25 25 TRP HA H 4.20 0.01 1 173 25 25 TRP HB2 H 3.27 0.01 2 174 25 25 TRP HB3 H 3.32 0.01 2 175 25 25 TRP HD1 H 6.96 0.01 1 176 25 25 TRP HE1 H 9.41 0.01 1 177 25 25 TRP HE3 H 7.49 0.01 1 178 25 25 TRP HZ2 H 7.42 0.01 1 179 25 25 TRP HZ3 H 7.11 0.01 1 180 25 25 TRP HH2 H 7.22 0.01 1 181 26 26 TYR H H 7.84 0.01 1 182 26 26 TYR HA H 4.09 0.01 1 183 26 26 TYR HB2 H 3.00 0.01 2 184 26 26 TYR HB3 H 3.11 0.01 2 185 26 26 TYR HD1 H 7.06 0.01 3 186 26 26 TYR HD2 H 7.06 0.01 3 187 26 26 TYR HE1 H 6.85 0.01 3 188 26 26 TYR HE2 H 6.85 0.01 3 189 27 27 ILE H H 8.11 0.01 1 190 27 27 ILE HA H 3.73 0.01 1 191 27 27 ILE HB H 1.70 0.01 1 192 27 27 ILE HG12 H 1.09 0.01 2 193 27 27 ILE HG13 H 1.23 0.01 2 194 27 27 ILE HG2 H 0.66 0.01 1 195 27 27 ILE HD1 H 0.65 0.01 1 196 27 27 ILE CG2 C 17.0 0.1 1 197 27 27 ILE CD1 C 11.8 0.1 1 198 28 28 LYS H H 8.00 0.01 1 199 28 28 LYS HA H 4.03 0.01 1 200 28 28 LYS HB2 H 1.78 0.01 2 201 28 28 LYS HB3 H 1.78 0.01 2 202 28 28 LYS HG2 H 1.39 0.01 2 203 28 28 LYS HG3 H 1.39 0.01 2 204 28 28 LYS HD2 H 1.57 0.01 2 205 28 28 LYS HD3 H 1.57 0.01 2 206 28 28 LYS HE2 H 2.84 0.01 2 207 28 28 LYS HE3 H 2.84 0.01 2 208 28 28 LYS CE C 42.0 0.1 1 stop_ save_