data_15605 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HIV-1 gp41 Membrane Proximal Ectodomain Region peptide in DPC micelle ; _BMRB_accession_number 15605 _BMRB_flat_file_name bmr15605.str _Entry_type original _Submission_date 2007-12-26 _Accession_date 2007-12-26 _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 Sun Z. -Y.J. . 2 Oh K. J. . 3 Kim M. . . 4 Reinherz E. L. . 5 Wagner G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 134 "13C chemical shifts" 118 "15N chemical shifts" 28 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-01-18 original author . stop_ _Original_release_date 2008-01-18 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'HIV-1 Broadly Neutralizing Antibody Extracts Its Epitope from a Kinked gp41 Ectodomain Region on the Viral Membrane' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18191596 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sun Zhen-Yu J. . 2 Oh Kyoung J. . 3 Kim Mikyung . . 4 Yu Jessica . . 5 Brusic Vladimir . . 6 Song Likai . . 7 Qiao Zhisong . . 8 Wang Jia-huai . . 9 Wagner Gerhard . . 10 Reinherz Ellis L. . stop_ _Journal_abbreviation Immunity _Journal_volume 28 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 52 _Page_last 63 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name mper _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Envelope glycoprotein' $mper 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_mper _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common mper _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; ELDKWASLWNWFNITNWLWY IK ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 LEU 3 ASP 4 LYS 5 TRP 6 ALA 7 SER 8 LEU 9 TRP 10 ASN 11 TRP 12 PHE 13 ASN 14 ILE 15 THR 16 ASN 17 TRP 18 LEU 19 TRP 20 TYR 21 ILE 22 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-22 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 18237 entity 100.00 59 100.00 100.00 1.01e-05 BMRB 19215 gp41-M-MAT 100.00 59 100.00 100.00 1.01e-05 BMRB 19262 MPERp 100.00 28 100.00 100.00 3.00e-05 BMRB 19263 MPERp 100.00 28 100.00 100.00 3.00e-05 PDB 1JAU "Nmr Solution Structure Of The Trp-Rich Peptide Of Hiv Gp41 Bound To Dpc Micelles" 86.36 20 100.00 100.00 8.13e-03 PDB 1JAV "Average Nmr Solution Structure Of The Trp-Rich Peptide Of Hiv Gp41 Bound To Dpc Micelles" 86.36 20 100.00 100.00 8.13e-03 PDB 2LP7 "Structure Of Gp41-m-mat, A Membrane Associated Mper Trimer From Hiv-1 Gp41." 100.00 59 100.00 100.00 1.01e-05 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 1.01e-05 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 3.00e-05 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 3.00e-05 PDB 2PV6 "Hiv-1 Gp41 Membrane Proximal Ectodomain Region Peptide In Dpc Micelle" 100.00 22 100.00 100.00 4.34e-05 PDB 2X7R "Crystal Structure Of A Late Fusion Intermediate Of Hiv-1 Gp41" 100.00 63 100.00 100.00 1.04e-05 PDB 3G9R "Structure Of The Hiv-1 Gp41 Membrane-Proximal Ectodomain Region In A Putative Prefusion Conformation" 100.00 42 100.00 100.00 1.17e-05 PDB 3GWO "Structure Of The C-terminal Domain Of A Putative Hiv-1 Gp41 Fusion Intermediate" 100.00 54 100.00 100.00 1.27e-05 PDB 3H01 "Structure Of The C-terminal Domain Of A Putative Hiv-1 Gp41 Fusion Intermediate" 100.00 54 100.00 100.00 1.24e-05 DBJ BAA12995 "Env [Human immunodeficiency virus 1]" 100.00 856 100.00 100.00 2.81e-05 DBJ BAA13003 "Env [Human immunodeficiency virus 1]" 100.00 856 100.00 100.00 2.84e-05 DBJ BAD66665 "envelope protein [Simian-Human immunodeficiency virus]" 100.00 854 100.00 100.00 3.12e-05 DBJ BAF34648 "envelope polyprotein [HIV-1 vector pNL-DT5R]" 100.00 854 100.00 100.00 3.07e-05 DBJ BAH97413 "Env [Human immunodeficiency virus 1]" 100.00 858 100.00 100.00 3.10e-05 EMBL CAA25903 "unnamed protein product [Human immunodeficiency virus 1]" 100.00 833 100.00 100.00 2.69e-05 EMBL CAA77628 "env polyprotein [Human immunodeficiency virus 1]" 100.00 851 100.00 100.00 2.76e-05 EMBL CAD10137 "gp160 [Human immunodeficiency virus 1]" 95.45 851 100.00 100.00 3.27e-05 EMBL CAD20942 "gp41 protein [Human immunodeficiency virus 1]" 90.91 162 100.00 100.00 2.22e-04 GB AAA44073 "envelope polyprotein [Human immunodeficiency virus 1]" 100.00 849 100.00 100.00 2.78e-05 GB AAA44205 "envelope polyprotein [Human immunodeficiency virus 1]" 100.00 856 100.00 100.00 2.90e-05 GB AAA44221 "envelope polyprotein [Human immunodeficiency virus 1]" 100.00 852 100.00 100.00 2.98e-05 GB AAA44661 "envelope protein precursor [Human immunodeficiency virus 1]" 100.00 851 100.00 100.00 2.92e-05 GB AAA44679 "envelope polyprotein [Human immunodeficiency virus 1]" 100.00 856 100.00 100.00 2.90e-05 PIR VCLJSC "env polyprotein precursor - human immunodeficiency virus type 1 (isolate SC)" 100.00 861 100.00 100.00 2.79e-05 PRF 1102247A "protein env-lor" 100.00 863 100.00 100.00 2.77e-05 REF NP_057856 "Envelope surface glycoprotein gp160, precursor [Human immunodeficiency virus 1]" 100.00 856 100.00 100.00 2.79e-05 REF NP_579895 "Envelope transmembrane glycoprotein gp41 [Human immunodeficiency virus 1]" 100.00 345 100.00 100.00 3.14e-04 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 2.90e-05 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 2.85e-05 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 2.79e-05 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 2.92e-05 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 2.90e-05 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $mper HIV-1 11676 Viruses . Lentivirus HIV-1 HXB2 env stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Details $mper 'recombinant technology' bacteria Escherichia coli BL21(DE3) PLASMID pET30a 'mper petpide is cleaved by CNBr method from an N-terminal GB1 fusion tag' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1mM U-15N,13C MPER + 100mM d38 DPC, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $mper 1 mM '[U-100% 13C; U-100% 15N]' DPC-d38 100 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1mM U-15N MPER + 100mM d38 DPC, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $mper 1 mM '[U-100% 15N]' DPC-d38 100 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '1mM unlabeled MPER + 100mM d38 DPC, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $mper 1 mM 'natural abundance' DPC-d38 100 mM . stop_ save_ ############################ # Computer software used # ############################ save_PROSA _Saveframe_category software _Name PROSA _Version 6.0 loop_ _Vendor _Address _Electronic_address Guntert . . stop_ loop_ _Task processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.2 loop_ _Vendor _Address _Electronic_address Keller . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address Guntert . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version xplor-nih-2.9.7 loop_ _Vendor _Address _Electronic_address 'Brunger, Schwieters' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version 2003.027.13.05 loop_ _Vendor _Address _Electronic_address Cornilescu . . 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 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_triple_resonance_backbone_experiments_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'triple resonance backbone experiments' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample_1 save_ save_2D_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_3 save_ save_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_2 save_ save_HNHB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label $sample_2 save_ save_3D_15N-separated_N(H)-NH_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_15N-separated N(H)-NH NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 0 . mM pH 6.6 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label 'triple resonance backbone experiments' '2D NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Envelope glycoprotein' _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 GLU HA H 4.050 0.000 1 2 1 1 GLU HB2 H 2.150 0.000 2 3 1 1 GLU HB3 H 2.100 0.000 2 4 1 1 GLU HG2 H 2.390 0.000 1 5 1 1 GLU CA C 55.910 0.000 1 6 1 1 GLU CB C 30.750 0.000 1 7 1 1 GLU CG C 35.990 0.000 1 8 2 2 LEU HA H 4.360 0.000 1 9 2 2 LEU HB2 H 1.680 0.000 2 10 2 2 LEU HB3 H 1.660 0.000 2 11 2 2 LEU HG H 1.680 0.000 1 12 2 2 LEU C C 176.720 0.000 1 13 2 2 LEU CA C 55.880 0.000 1 14 2 2 LEU CB C 42.330 0.000 1 15 2 2 LEU CD1 C 24.930 0.000 1 16 2 2 LEU CD2 C 24.040 0.000 1 17 2 2 LEU CG C 27.120 0.000 1 18 3 3 ASP H H 8.510 0.000 1 19 3 3 ASP HA H 4.550 0.000 1 20 3 3 ASP HB2 H 2.760 0.000 1 21 3 3 ASP C C 177.160 0.000 1 22 3 3 ASP CA C 54.690 0.000 1 23 3 3 ASP CB C 41.160 0.000 1 24 3 3 ASP N N 120.830 0.000 1 25 4 4 LYS H H 8.370 0.000 1 26 4 4 LYS HA H 4.070 0.000 1 27 4 4 LYS HB2 H 1.660 0.000 2 28 4 4 LYS HB3 H 1.610 0.000 2 29 4 4 LYS HD2 H 1.520 0.000 1 30 4 4 LYS HE2 H 2.820 0.000 1 31 4 4 LYS HG3 H 1.120 0.000 2 32 4 4 LYS C C 177.440 0.000 1 33 4 4 LYS CA C 58.260 0.000 1 34 4 4 LYS CB C 32.340 0.000 1 35 4 4 LYS CD C 29.070 0.000 1 36 4 4 LYS CE C 41.790 0.000 1 37 4 4 LYS CG C 24.430 0.000 1 38 4 4 LYS N N 121.230 0.000 1 39 5 5 TRP H H 8.040 0.000 1 40 5 5 TRP HA H 4.560 0.000 1 41 5 5 TRP HB2 H 3.320 0.000 2 42 5 5 TRP HB3 H 3.420 0.000 2 43 5 5 TRP HD1 H 7.410 0.000 1 44 5 5 TRP HE1 H 10.650 0.000 1 45 5 5 TRP HE3 H 7.530 0.000 1 46 5 5 TRP HH2 H 7.090 0.000 1 47 5 5 TRP HZ2 H 7.490 0.000 1 48 5 5 TRP HZ3 H 6.950 0.000 1 49 5 5 TRP C C 177.180 0.000 1 50 5 5 TRP CA C 58.510 0.000 1 51 5 5 TRP CB C 29.220 0.000 1 52 5 5 TRP CD1 C 127.580 0.000 1 53 5 5 TRP CE3 C 120.860 0.000 1 54 5 5 TRP CH2 C 123.870 0.000 1 55 5 5 TRP CZ2 C 114.640 0.000 1 56 5 5 TRP CZ3 C 121.160 0.000 1 57 5 5 TRP N N 119.690 0.000 1 58 5 5 TRP NE1 N 129.800 0.000 1 59 6 6 ALA H H 8.050 0.000 1 60 6 6 ALA HA H 4.120 0.000 1 61 6 6 ALA HB H 1.540 0.000 1 62 6 6 ALA C C 179.850 0.000 1 63 6 6 ALA CA C 55.020 0.000 1 64 6 6 ALA CB C 18.670 0.000 1 65 6 6 ALA N N 121.090 0.000 1 66 7 7 SER H H 8.120 0.000 1 67 7 7 SER HA H 4.310 0.000 1 68 7 7 SER HB2 H 3.960 0.000 2 69 7 7 SER HB3 H 3.880 0.000 2 70 7 7 SER C C 176.110 0.000 1 71 7 7 SER CA C 61.020 0.000 1 72 7 7 SER CB C 62.970 0.000 1 73 7 7 SER N N 112.430 0.000 1 74 8 8 LEU H H 7.840 0.000 1 75 8 8 LEU HA H 4.120 0.000 1 76 8 8 LEU HB2 H 1.750 0.000 2 77 8 8 LEU HB3 H 1.650 0.000 2 78 8 8 LEU HG H 1.660 0.000 1 79 8 8 LEU C C 177.750 0.000 1 80 8 8 LEU CA C 57.770 0.000 1 81 8 8 LEU CB C 42.040 0.000 1 82 8 8 LEU CD1 C 25.240 0.000 1 83 8 8 LEU CD2 C 24.630 0.000 1 84 8 8 LEU CG C 27.140 0.000 1 85 8 8 LEU N N 122.390 0.000 1 86 9 9 TRP H H 7.920 0.000 1 87 9 9 TRP HA H 4.620 0.000 1 88 9 9 TRP HB2 H 3.270 0.000 2 89 9 9 TRP HB3 H 3.440 0.000 2 90 9 9 TRP HD1 H 7.280 0.000 1 91 9 9 TRP HE1 H 10.270 0.000 1 92 9 9 TRP HE3 H 7.590 0.000 1 93 9 9 TRP HH2 H 7.080 0.000 1 94 9 9 TRP HZ2 H 7.460 0.000 1 95 9 9 TRP HZ3 H 6.940 0.000 1 96 9 9 TRP C C 177.420 0.000 1 97 9 9 TRP CA C 58.910 0.000 1 98 9 9 TRP CB C 29.490 0.000 1 99 9 9 TRP CD1 C 127.980 0.000 1 100 9 9 TRP CE3 C 121.080 0.000 1 101 9 9 TRP CH2 C 123.320 0.000 1 102 9 9 TRP CZ2 C 114.600 0.000 1 103 9 9 TRP CZ3 C 121.400 0.000 1 104 9 9 TRP N N 117.390 0.000 1 105 9 9 TRP NE1 N 129.330 0.000 1 106 10 10 ASN H H 8.050 0.000 1 107 10 10 ASN HA H 4.590 0.000 1 108 10 10 ASN HB2 H 2.880 0.000 2 109 10 10 ASN HB3 H 2.840 0.000 2 110 10 10 ASN HD21 H 7.600 0.000 2 111 10 10 ASN HD22 H 6.960 0.000 2 112 10 10 ASN C C 176.450 0.000 1 113 10 10 ASN CA C 54.930 0.000 1 114 10 10 ASN CB C 38.780 0.000 1 115 10 10 ASN N N 115.570 0.000 1 116 10 10 ASN ND2 N 112.140 0.000 1 117 11 11 TRP H H 8.040 0.000 1 118 11 11 TRP HA H 4.390 0.000 1 119 11 11 TRP HB2 H 3.320 0.000 1 120 11 11 TRP HD1 H 7.240 0.000 1 121 11 11 TRP HE1 H 10.430 0.000 1 122 11 11 TRP HE3 H 7.330 0.000 1 123 11 11 TRP HH2 H 7.070 0.000 1 124 11 11 TRP HZ2 H 7.440 0.000 1 125 11 11 TRP HZ3 H 6.900 0.000 1 126 11 11 TRP C C 176.660 0.000 1 127 11 11 TRP CA C 59.580 0.000 1 128 11 11 TRP CB C 29.410 0.000 1 129 11 11 TRP CD1 C 126.830 0.000 1 130 11 11 TRP CE3 C 120.950 0.000 1 131 11 11 TRP CH2 C 123.810 0.000 1 132 11 11 TRP CZ2 C 114.470 0.000 1 133 11 11 TRP CZ3 C 120.620 0.000 1 134 11 11 TRP N N 120.370 0.000 1 135 11 11 TRP NE1 N 129.700 0.000 1 136 12 12 PHE H H 7.950 0.000 1 137 12 12 PHE HA H 4.270 0.000 1 138 12 12 PHE HB2 H 2.970 0.000 2 139 12 12 PHE HB3 H 3.120 0.000 2 140 12 12 PHE HD1 H 7.220 0.000 1 141 12 12 PHE HE1 H 7.180 0.000 1 142 12 12 PHE HZ H 7.100 0.000 1 143 12 12 PHE C C 175.070 0.000 1 144 12 12 PHE CA C 58.870 0.000 1 145 12 12 PHE CB C 39.250 0.000 1 146 12 12 PHE CD1 C 131.760 0.000 1 147 12 12 PHE CE1 C 131.340 0.000 1 148 12 12 PHE CZ C 128.950 0.000 1 149 12 12 PHE N N 117.180 0.000 1 150 13 13 ASN H H 7.760 0.000 1 151 13 13 ASN HA H 4.600 0.000 1 152 13 13 ASN HB2 H 2.860 0.000 2 153 13 13 ASN HB3 H 2.630 0.000 2 154 13 13 ASN HD21 H 7.550 0.000 2 155 13 13 ASN HD22 H 6.610 0.000 2 156 13 13 ASN C C 175.950 0.000 1 157 13 13 ASN CA C 53.320 0.000 1 158 13 13 ASN CB C 38.370 0.000 1 159 13 13 ASN N N 117.890 0.000 1 160 13 13 ASN ND2 N 111.380 0.000 1 161 14 14 ILE H H 8.030 0.000 1 162 14 14 ILE HA H 3.760 0.000 1 163 14 14 ILE HG12 H 1.400 0.000 2 164 14 14 ILE HG13 H 1.170 0.000 2 165 14 14 ILE HG2 H 0.800 0.000 1 166 14 14 ILE C C 176.600 0.000 1 167 14 14 ILE CA C 63.030 0.000 1 168 14 14 ILE CB C 38.230 0.000 1 169 14 14 ILE CD1 C 13.670 0.000 1 170 14 14 ILE CG1 C 28.170 0.000 1 171 14 14 ILE CG2 C 17.730 0.000 1 172 14 14 ILE N N 119.140 0.000 1 173 15 15 THR H H 7.890 0.000 1 174 15 15 THR HA H 3.930 0.000 1 175 15 15 THR HG2 H 1.070 0.000 1 176 15 15 THR C C 175.480 0.000 1 177 15 15 THR CA C 64.970 0.000 1 178 15 15 THR CB C 68.720 0.000 1 179 15 15 THR CG2 C 21.840 0.000 1 180 15 15 THR N N 114.190 0.000 1 181 16 16 ASN H H 7.900 0.000 1 182 16 16 ASN HA H 4.600 0.000 1 183 16 16 ASN HB2 H 2.700 0.000 1 184 16 16 ASN HD21 H 7.510 0.000 2 185 16 16 ASN HD22 H 6.760 0.000 2 186 16 16 ASN C C 175.980 0.000 1 187 16 16 ASN CA C 54.550 0.000 1 188 16 16 ASN CB C 38.220 0.000 1 189 16 16 ASN N N 118.860 0.000 1 190 16 16 ASN ND2 N 111.760 0.000 1 191 17 17 TRP H H 7.820 0.000 1 192 17 17 TRP HA H 4.640 0.000 1 193 17 17 TRP HB2 H 3.370 0.000 2 194 17 17 TRP HB3 H 3.270 0.000 2 195 17 17 TRP HD1 H 7.220 0.000 1 196 17 17 TRP HE1 H 10.280 0.000 1 197 17 17 TRP HE3 H 7.450 0.000 1 198 17 17 TRP HH2 H 7.020 0.000 1 199 17 17 TRP HZ2 H 7.360 0.000 1 200 17 17 TRP HZ3 H 6.930 0.000 1 201 17 17 TRP C C 176.880 0.000 1 202 17 17 TRP CA C 58.570 0.000 1 203 17 17 TRP CB C 29.400 0.000 1 204 17 17 TRP CD1 C 126.750 0.000 1 205 17 17 TRP CE3 C 120.940 0.000 1 206 17 17 TRP CH2 C 123.890 0.000 1 207 17 17 TRP CZ2 C 114.410 0.000 1 208 17 17 TRP CZ3 C 121.350 0.000 1 209 17 17 TRP N N 119.170 0.000 1 210 17 17 TRP NE1 N 129.130 0.000 1 211 18 18 LEU H H 7.790 0.000 1 212 18 18 LEU HA H 4.050 0.000 1 213 18 18 LEU HB2 H 1.610 0.000 2 214 18 18 LEU HB3 H 1.410 0.000 2 215 18 18 LEU HG H 1.650 0.000 1 216 18 18 LEU C C 177.460 0.000 1 217 18 18 LEU CA C 56.730 0.000 1 218 18 18 LEU CB C 41.740 0.000 1 219 18 18 LEU CD1 C 25.100 0.000 1 220 18 18 LEU CD2 C 23.620 0.000 1 221 18 18 LEU CG C 26.820 0.000 1 222 18 18 LEU N N 117.640 0.000 1 223 19 19 TRP H H 7.560 0.000 1 224 19 19 TRP HA H 4.350 0.000 1 225 19 19 TRP HB2 H 3.270 0.000 2 226 19 19 TRP HB3 H 3.160 0.000 2 227 19 19 TRP HD1 H 7.090 0.000 1 228 19 19 TRP HE1 H 10.200 0.000 1 229 19 19 TRP HE3 H 7.290 0.000 1 230 19 19 TRP HH2 H 7.180 0.000 1 231 19 19 TRP HZ2 H 7.460 0.000 1 232 19 19 TRP HZ3 H 7.040 0.000 1 233 19 19 TRP C C 176.340 0.000 1 234 19 19 TRP CA C 58.910 0.000 1 235 19 19 TRP CB C 29.170 0.000 1 236 19 19 TRP CD1 C 127.310 0.000 1 237 19 19 TRP CE3 C 121.030 0.000 1 238 19 19 TRP CH2 C 124.360 0.000 1 239 19 19 TRP CZ2 C 114.700 0.000 1 240 19 19 TRP CZ3 C 121.330 0.000 1 241 19 19 TRP N N 117.360 0.000 1 242 19 19 TRP NE1 N 129.580 0.000 1 243 20 20 TYR H H 7.480 0.000 1 244 20 20 TYR HA H 4.160 0.000 1 245 20 20 TYR HB2 H 3.010 0.000 2 246 20 20 TYR HB3 H 2.890 0.000 2 247 20 20 TYR HD1 H 7.140 0.000 1 248 20 20 TYR HE1 H 6.840 0.000 1 249 20 20 TYR C C 175.560 0.000 1 250 20 20 TYR CA C 59.770 0.000 1 251 20 20 TYR CB C 39.070 0.000 1 252 20 20 TYR CD1 C 133.080 0.000 1 253 20 20 TYR CE1 C 118.280 0.000 1 254 20 20 TYR N N 115.850 0.000 1 255 21 21 ILE H H 7.500 0.000 1 256 21 21 ILE HA H 4.210 0.000 1 257 21 21 ILE HG12 H 1.500 0.000 2 258 21 21 ILE HG13 H 1.260 0.000 2 259 21 21 ILE HG2 H 0.930 0.000 1 260 21 21 ILE C C 174.200 0.000 1 261 21 21 ILE CA C 61.100 0.000 1 262 21 21 ILE CB C 38.810 0.000 1 263 21 21 ILE CD1 C 13.760 0.000 1 264 21 21 ILE CG1 C 27.270 0.000 1 265 21 21 ILE CG2 C 18.210 0.000 1 266 21 21 ILE N N 114.550 0.000 1 267 22 22 LYS H H 7.390 0.000 1 268 22 22 LYS HA H 4.120 0.000 1 269 22 22 LYS HB2 H 1.770 0.000 2 270 22 22 LYS HB3 H 1.700 0.000 2 271 22 22 LYS HD2 H 1.630 0.000 1 272 22 22 LYS HE2 H 2.910 0.000 1 273 22 22 LYS HG2 H 1.400 0.000 1 274 22 22 LYS C C 180.640 0.000 1 275 22 22 LYS CA C 57.670 0.000 1 276 22 22 LYS CB C 33.850 0.000 1 277 22 22 LYS CD C 29.240 0.000 1 278 22 22 LYS CE C 42.060 0.000 1 279 22 22 LYS CG C 24.700 0.000 1 280 22 22 LYS N N 126.800 0.000 1 stop_ save_