data_20047 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; INTERACTION OF THE DENGUE VIRUS FUSION PEPTIDE WITH MEMBRANES ASSESSED BY NMR: THE ESSENTIAL ROLE OF THE ENVELOPE PROTEIN TRP101 FOR MEMBRANE FUSION ; _BMRB_accession_number 20047 _BMRB_flat_file_name bmr20047.str _Entry_type new _Submission_date 2008-09-25 _Accession_date 2008-09-25 _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 Melo Manuel N. . 2 Sousa Francisco J.R. . 3 Carneiro Fabiana A. . 4 Castanho Miguel A.R.B. . 5 Valente 'Ana Paula' . . 6 Almeida Fabio C.L. . 7 'da Poian' Andrea T. . 8 Mohana-Borges Ronaldo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-09-09 update BMRB 'complete entry citation' 2009-07-23 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Interaction of the dengue virus fusion peptide with membranes assessed by NMR: The essential role of the envelope protein TRP101 for membrane fusion.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19619560 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Melo Manuel N. . 2 Sousa Francisco J.R. . 3 Carneiro Fabiana A. . 4 Castanho Miguel A.R.B. . 5 Valente 'Ana Paula' . . 6 Almeida Fabio C.L. . 7 'da Poian' Andrea T. . 8 Mohana-Borges Ronaldo . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 392 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 736 _Page_last 746 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name fusionpeptide _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label fusiopeptide $fusionpeptide 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_fusionpeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common fusionpeptide _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence DRGWGNGCGLFGKGG loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 98 ASP 2 99 ARG 3 100 GLY 4 101 TRP 5 102 GLY 6 103 ASN 7 104 GLY 8 105 CYS 9 106 GLY 10 107 LEU 11 108 PHE 12 109 GLY 13 110 LYS 14 111 GLY 15 112 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 PDB 1OAN "Crystal Structure Of The Dengue 2 Virus Envelope Protein" 100.00 394 100.00 100.00 5.89e-02 PDB 1OK8 "Crystal Structure Of The Dengue 2 Virus Envelope Glycoprotein In The Postfusion Conformation" 100.00 394 100.00 100.00 5.89e-02 PDB 1OKE "Crystal Structure Of The Dengue 2 Virus Envelope Protein In Complex With N-Octyl-Beta-D-Glucoside" 100.00 394 100.00 100.00 5.89e-02 PDB 1P58 "Complex Organization Of Dengue Virus Membrane Proteins As Revealed By 9.5 Angstrom Cryo-Em Reconstruction" 100.00 495 100.00 100.00 1.85e-01 PDB 1TG8 "The Structure Of Dengue Virus E Glycoprotein" 100.00 395 100.00 100.00 7.79e-02 PDB 1TGE "The Structure Of Immature Dengue Virus At 12.5 Angstrom" 100.00 395 100.00 100.00 7.57e-02 PDB 1THD "Complex Organization Of Dengue Virus E Protein As Revealed By 9.5 Angstrom Cryo-Em Reconstruction" 100.00 395 100.00 100.00 7.79e-02 PDB 1UZG "Crystal Structure Of The Dengue Type 3 Virus Envelope Protein" 93.33 392 100.00 100.00 4.22e-01 PDB 2B6B "Cryo Em Structure Of Dengue Complexed With Crd Of Dc-Sign" 100.00 394 100.00 100.00 5.89e-02 PDB 2HG0 "Structure Of The West Nile Virus Envelope Glycoprotein" 93.33 408 100.00 100.00 3.38e-01 PDB 2I69 "Crystal Structure Of The West Nile Virus Envelope Glycoprotein" 93.33 403 100.00 100.00 4.32e-01 PDB 2OF6 "Structure Of Immature West Nile Virus" 93.33 400 100.00 100.00 3.72e-01 PDB 2R6P "Fit Of E Protein And Fab 1a1d-2 Into 24 Angstrom Resolution Cryoem Map Of Fab Complexed With Dengue 2 Virus" 100.00 390 100.00 100.00 5.52e-02 PDB 3C5X "Crystal Structure Of The Precursor Membrane Protein- Envelope Protein Heterodimer From The Dengue 2 Virus At Low Ph" 100.00 402 100.00 100.00 9.01e-02 PDB 3C6D "The Pseudo-Atomic Structure Of Dengue Immature Virus" 100.00 395 100.00 100.00 7.79e-02 PDB 3C6E "Crystal Structure Of The Precursor Membrane Protein- Envelope Protein Heterodimer From The Dengue 2 Virus At Neutral Ph" 100.00 402 100.00 100.00 9.01e-02 PDB 3C6R "Low Ph Immature Dengue Virus" 100.00 395 100.00 100.00 7.79e-02 PDB 3G7T "Crystal Structure Of Dengue Virus Type 1 Envelope Protein In The Postfusion Conformation" 93.33 400 100.00 100.00 2.09e-01 PDB 3I50 "Crystal Structure Of The West Nile Virus Envelope Glycoprotein In Complex With The E53 Antibody Fab" 93.33 402 100.00 100.00 4.31e-01 PDB 3IXX "The Pseudo-Atomic Structure Of West Nile Immature Virus In Complex With Fab Fragments Of The Anti-Fusion Loop Antibody E53" 93.33 400 100.00 100.00 3.72e-01 PDB 3IXY "The Pseudo-Atomic Structure Of Dengue Immature Virus In Complex With Fab Fragments Of The Anti-Fusion Loop Antibody E53" 100.00 395 100.00 100.00 7.79e-02 PDB 3IYA "Association Of The Pr Peptides With Dengue Virus Blocks Memb Fusion At Acidic Ph" 100.00 395 100.00 100.00 7.79e-02 PDB 3IYW "West Nile Virus In Complex With Fab Fragments Of Mab Cr4354 (Fitted Coordinates Of Envelope Proteins And Fab Fragments Of One I" 93.33 403 100.00 100.00 3.74e-01 PDB 3J05 "Three-Dimensional Structure Of Dengue Virus Serotype 1 Complexed With Hmab 14c10 Fab" 93.33 400 100.00 100.00 2.09e-01 PDB 3J0B "Cryo-em Reconstruction Of West Nile Virus" 93.33 400 100.00 100.00 3.72e-01 PDB 3J27 "Cryoem Structure Of Dengue Virus" 100.00 495 100.00 100.00 1.82e-01 PDB 3J2P "Cryoem Structure Of Dengue Virus Capsid Protein Heterotetramer" 100.00 495 100.00 100.00 1.82e-01 PDB 3J35 "Cryo-em Reconstruction Of Dengue Virus At 37 C" 100.00 393 100.00 100.00 4.85e-02 PDB 3J42 "Obstruction Of Dengue Virus Maturation By Fab Fragments Of The 2h2 Antibody" 100.00 390 100.00 100.00 4.87e-02 PDB 3J6S "Cryo-em Structure Of Dengue Virus Serotype 3 At 28 Degrees C" 93.33 493 100.00 100.00 1.31e+00 PDB 3J6T "Cryo-em Structure Of Dengue Virus Serotype 3 At 37 Degrees C" 93.33 493 100.00 100.00 1.31e+00 PDB 3J6U "Cryo-em Structure Of Dengue Virus Serotype 3 In Complex With Human Antibody 5j7 Fab" 93.33 493 100.00 100.00 1.31e+00 PDB 3J8D "Cryoelectron Microscopy Of Dengue-fab E104 Complex At Ph 5.5" 100.00 394 100.00 100.00 5.89e-02 PDB 3UAJ "Crystal Structure Of The Envelope Glycoprotein Ectodomain From Dengue Virus Serotype 4 In Complex With The Fab Fragment Of The " 100.00 433 100.00 100.00 9.31e-01 PDB 3ZKO 'The Structure Of "breathing" Dengue Virus.' 100.00 495 100.00 100.00 1.85e-01 PDB 4B03 "6a Electron Cryomicroscopy Structure Of Immature Dengue Virus Serotype 1" 93.33 495 100.00 100.00 5.38e-01 PDB 4C2I "Cryo-em Structure Of Dengue Virus Serotype 1 Complexed With Fab Fragments Of Human Antibody 1f4" 93.33 495 100.00 100.00 5.49e-01 PDB 4CAU "Three-dimensional Structure Of Dengue Virus Serotype 1 Complexed With 2 Hmab 14c10 Fab" 93.33 400 100.00 100.00 2.09e-01 PDB 4CBF "Near-atomic Resolution Cryo-em Structure Of Dengue Serotype 4 Virus" 100.00 495 100.00 100.00 4.62e-01 PDB 4CCT "Dengue 1 Cryo-em Reconstruction" 93.33 495 100.00 100.00 5.38e-01 PDB 4FG0 "Structure Of The St. Louis Encephalitis Virus Envelope Protein In The Fusogenic Trimer Conformation" 93.33 407 100.00 100.00 6.80e-01 PDB 4UIF "Cryo-em Structure Of Dengue Virus Serotype 2 In Complex With Antigen-binding Fragments Of Human Antibody 2d22" 100.00 495 100.00 100.00 1.85e-01 PDB 4UIH "Cryo-em Structure Of Dengue Virus Serotype 2 Strain New Guinea-c Complexed With Human Antibody 2d22 Fab At 37 Degree C. The Fab" 100.00 495 100.00 100.00 1.82e-01 PDB 4UT6 "Crystal Structure Of Dengue 2 Virus Envelope Glycoprotein In Complex With The Fab Fragment Of The Broadly Neutralizing Human An" 100.00 422 100.00 100.00 7.00e-02 PDB 4UT9 "Crystal Structure Of Dengue 2 Virus Envelope Glycoprotein Dimer In Complex With The Scfv Fragment Of The Broadly Neutralizing H" 100.00 425 100.00 100.00 6.08e-02 PDB 4UTA "Crystal Structure Of Dengue 2 Virus Envelope Glycoprotein In Complex With The Fab Fragment Of The Broadly Neutralizing Human An" 100.00 425 100.00 100.00 6.08e-02 PDB 4UTB "Crystal Structure Of Dengue 2 Virus Envelope Glycoprotein In Complex With The Fab Fragment Of The Broadly Neutralizing Human An" 100.00 422 100.00 100.00 7.00e-02 PDB 4UTC "Crystal Structure Of Dengue 2 Virus Envelope Glycoprotein" 100.00 422 100.00 100.00 7.00e-02 PDB 5A1Z "Cryo-em Structure Of Dengue Virus Serotype 2 Strain Pvp94- 07 Complexed With Human Antibody 2d22 Fab At 37 Degrees C" 100.00 495 100.00 100.00 1.85e-01 DBJ BAA00176 "polyprotein [Kunjin virus]" 93.33 3433 100.00 100.00 4.72e-01 DBJ BAA00254 "polyprotein [Dengue virus type 2], partial [Dengue virus 2]" 100.00 679 100.00 100.00 9.31e-02 DBJ BAA00255 "polyprotein [Dengue virus type 2], partial [Dengue virus 2]" 100.00 779 100.00 100.00 7.45e-02 DBJ BAA00393 "polyprotein precursor [Dengue virus type 1], partial [Dengue virus 1]" 93.33 791 100.00 100.00 6.54e-01 DBJ BAA00394 "polyprotein precursor [Dengue virus type 1], partial [Dengue virus 1]" 93.33 791 100.00 100.00 7.39e-01 EMBL CAA27184 "C-prM(M)-E-NS1-ns2a-ns2b-NS3 (N-term), partial [Murray Valley encephalitis virus]" 93.33 1780 100.00 100.00 5.38e-01 EMBL CAA27332 "polyprotein precursor [Yellow fever virus]" 93.33 3411 100.00 100.00 5.38e-01 EMBL CAA33284 "unnamed protein product, partial [Dengue virus 2]" 100.00 495 100.00 100.00 2.20e-01 EMBL CAA33474 "unnamed protein product, partial [Dengue virus 2]" 100.00 495 100.00 100.00 1.02e-01 EMBL CAA33475 "unnamed protein product, partial [Dengue virus 2]" 100.00 495 100.00 100.00 1.39e-01 GB AAA17498 "envelope glycoprotein, partial [Dengue virus 2]" 100.00 495 100.00 100.00 1.56e-01 GB AAA17499 "envelope glycoprotein, partial [Dengue virus 2]" 100.00 495 100.00 100.00 1.78e-01 GB AAA17500 "envelope glycoprotein, partial [Dengue virus 2]" 100.00 495 100.00 100.00 1.87e-01 GB AAA17501 "envelope glycoprotein, partial [Dengue virus 2]" 100.00 495 100.00 100.00 1.83e-01 GB AAA17502 "envelope glycoprotein, partial [Dengue virus 2]" 100.00 495 100.00 100.00 1.87e-01 PIR C32401 "genome polyprotein - dengue virus type 1 (strain 836-1) (fragment) [Dengue virus 1]" 93.33 792 100.00 100.00 5.62e-01 PIR GNWVDF "genome polyprotein - dengue virus type 4 [Dengue virus 4]" 100.00 3386 100.00 100.00 4.71e-02 PIR GNWVS5 "genome polyprotein - St. Louis encephalitis virus (strain MS1-7) (fragment) [St. Louis encephalitis virus]" 93.33 1525 100.00 100.00 1.01e+00 PRF 1303269A "genome,JEV RNA [Japanese encephalitis virus]" 93.33 969 100.00 100.00 9.61e-01 PRF 1412347A "major envelope protein E [Murray Valley encephalitis virus]" 93.33 501 100.00 100.00 1.72e+00 PRF 1611496A "envelope protein [Murray Valley encephalitis virus]" 93.33 501 100.00 100.00 1.72e+00 PRF 1613132A "envelope protein [Dengue virus 2]" 100.00 495 100.00 100.00 1.85e-01 PRF 1613132B "envelope protein [Dengue virus 2]" 100.00 495 100.00 100.00 1.83e-01 REF NP_041724 "flavivirus polyprotein [West Nile virus]" 93.33 3430 100.00 100.00 4.90e-01 REF NP_041726 "polyprotein precursor [Yellow fever virus]" 93.33 3411 100.00 100.00 5.38e-01 REF NP_051124 "polyprotein [Murray Valley encephalitis virus]" 93.33 3434 100.00 100.00 4.55e-01 REF NP_056776 "flavivirus polyprotein [Dengue virus 2]" 100.00 3391 100.00 100.00 4.09e-02 REF NP_059433 "flavivirus polyprotein [Dengue virus 1]" 93.33 3392 100.00 100.00 3.56e-01 SP P03314 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 93.33 3411 100.00 100.00 5.38e-01 SP P05769 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Peptide 2k; Contains: RecName: Full=Capsid protein C; AltName: Full=C" 93.33 3434 100.00 100.00 4.55e-01 SP P06935 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Peptide 2k; Contains: RecName: Full=Capsid protein C; AltName: Full=C" 93.33 3430 100.00 100.00 4.90e-01 SP P07564 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 100.00 3391 100.00 100.00 4.54e-02 SP P09732 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 93.33 3412 100.00 100.00 6.56e-01 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $fusionpeptide 'Dengue virus' 12637 Viruses . Flavivirus 'Dengue virus' 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 $fusionpeptide 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_DPC_micelles _Saveframe_category sample _Sample_type micelle _Details 'dodecylphosphocholine (DPC) micelles' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $fusionpeptide 2 mM 'natural abundance' DPC 100 mM '[U-99% 2H]' DTT 10 mM '[U-99% 2H]' 'sodium phosphate' 100 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' D2O 10 % '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'peak picking' stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version 1.0 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' 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 Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $DPC_micelles save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $DPC_micelles save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 278 . K pH 5.5 . pH 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 H 1 'methyl protons' ppm 0.00 internal direct . 'separate tube (no insert) similar to the experimental sample tube' . 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 TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $DPC_micelles stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name fusiopeptide _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 99 2 ARG H H 9.051 0.03 1 2 99 2 ARG HA H 4.229 0.03 1 3 99 2 ARG HB2 H 1.662 0.03 2 4 99 2 ARG HB3 H 1.573 0.03 2 5 99 2 ARG HD2 H 3.040 0.03 2 6 99 2 ARG HE H 7.477 0.03 1 7 99 2 ARG HG2 H 1.572 0.03 2 8 99 2 ARG HH12 H 6.728 0.03 1 9 99 2 ARG HH21 H 7.098 0.03 1 10 100 3 GLY H H 8.582 0.03 1 11 100 3 GLY HA2 H 3.951 0.03 2 12 100 3 GLY HA3 H 4.279 0.03 2 13 101 4 TRP H H 8.510 0.03 1 14 101 4 TRP HA H 4.558 0.03 1 15 101 4 TRP HB2 H 3.327 0.03 2 16 101 4 TRP HB3 H 3.200 0.03 2 17 101 4 TRP HD1 H 7.299 0.03 1 18 101 4 TRP HE1 H 10.775 0.03 1 19 101 4 TRP HE3 H 7.545 0.03 1 20 101 4 TRP HH2 H 7.068 0.03 1 21 101 4 TRP HZ2 H 7.469 0.03 1 22 101 4 TRP HZ3 H 6.986 0.03 1 23 102 5 GLY H H 8.852 0.03 1 24 102 5 GLY HA2 H 3.949 0.03 2 25 102 5 GLY HA3 H 3.844 0.03 2 26 103 6 ASN H H 9.053 0.03 1 27 103 6 ASN HA H 4.247 0.03 1 28 103 6 ASN HB2 H 2.831 0.03 2 29 103 6 ASN HB3 H 2.730 0.03 2 30 103 6 ASN HD21 H 7.757 0.03 2 31 103 6 ASN HD22 H 7.037 0.03 2 32 104 7 GLY H H 8.582 0.03 1 33 104 7 GLY HA2 H 3.943 0.03 2 34 104 7 GLY HA3 H 3.937 0.03 2 35 105 8 CYS H H 8.354 0.03 1 36 105 8 CYS HA H 4.729 0.03 1 37 105 8 CYS HB2 H 2.845 0.03 2 38 106 9 GLY H H 8.789 0.03 1 39 106 9 GLY HA2 H 3.865 0.03 2 40 107 10 LEU H H 7.930 0.03 1 41 107 10 LEU HA H 4.027 0.03 1 42 107 10 LEU HB2 H 1.397 0.03 2 43 107 10 LEU HD1 H 0.808 0.03 2 44 107 10 LEU HD2 H 0.730 0.03 2 45 107 10 LEU HG H 1.122 0.03 1 46 108 11 PHE H H 8.098 0.03 1 47 108 11 PHE HA H 4.711 0.03 1 48 108 11 PHE HB2 H 3.349 0.03 2 49 108 11 PHE HB3 H 2.932 0.03 2 50 108 11 PHE HD1 H 7.277 0.03 1 51 108 11 PHE HE1 H 7.246 0.03 1 52 108 11 PHE HZ H 7.119 0.03 1 53 109 12 GLY H H 8.282 0.03 1 54 109 12 GLY HA2 H 4.019 0.03 2 55 109 12 GLY HA3 H 3.951 0.03 2 56 110 13 LYS H H 8.462 0.03 1 57 110 13 LYS HA H 4.356 0.03 1 58 110 13 LYS HB2 H 1.886 0.03 2 59 110 13 LYS HB3 H 1.785 0.03 2 60 110 13 LYS HD2 H 1.731 0.03 2 61 110 13 LYS HE2 H 2.968 0.03 2 62 110 13 LYS HG2 H 1.448 0.03 2 63 111 14 GLY H H 8.662 0.03 1 64 111 14 GLY HA2 H 3.951 0.03 2 65 111 14 GLY HA3 H 3.949 0.03 2 66 112 15 GLY H H 8.109 0.03 1 67 112 15 GLY HA2 H 3.746 0.03 2 stop_ save_