data_50028 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HIV-1 gp41 Membrane Proximal External Region-Transmembrane Domain (MPER-TMD) Peptide in LMPG micelle ; _BMRB_accession_number 50028 _BMRB_flat_file_name bmr50028.str _Entry_type original _Submission_date 2019-10-03 _Accession_date 2019-10-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Chemical Shift assignments of HIV-1 gp41 Membrane Proximal External Region-Transmembrane Domain (MPER-TMD) Peptide in LMPG micelle. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sun Zhen-Yu J. . 2 Kim Mikyung . . 3 Wagner Gerhard . . 4 Reinherz Ellis L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 251 "13C chemical shifts" 181 "15N chemical shifts" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-21 original BMRB . stop_ _Original_release_date 2019-10-03 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Topological analysis of the gp41 MPER on lipid bilayers relevant to the metastable HIV-1 envelope prefusion state ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31624123 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Yi . . 2 Kaur Pavanjeet . . 3 Sun Zhen-Yu J. . 4 Elbahnasawy Mostafa A. . 5 Hayati Zahra . . 6 Qiao Zhi-Song . . 7 Bui Nhat N. . 8 Chile Camila . . 9 Nasr Mahmoud L. . 10 Wanger Gerhard . . 11 Wang Jia-Huai . . 12 Song Likai . . 13 Reinherz Ellis L. . 14 Kim Mikyung . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 116 _Journal_issue 45 _Journal_ISSN 1091-6490 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 22556 _Page_last 22566 _Year 2019 _Details . loop_ _Keyword 'MPER, HIV-1, Env, transmembrane domain, nanodisc' stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name MPER-TMD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MPER-TMD $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'hiv-1 gp41 membrane proximal external region-transmembrane domain peptide' save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Viral Membrane Protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 44 _Mol_residue_sequence ; ELDKWASLWNWFNITNWLWY IKIFIIIVGGLVGLRIVFAV LSIV ; 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 23 ILE 24 PHE 25 ILE 26 ILE 27 ILE 28 VAL 29 GLY 30 GLY 31 LEU 32 VAL 33 GLY 34 LEU 35 ARG 36 ILE 37 VAL 38 PHE 39 ALA 40 VAL 41 LEU 42 SER 43 ILE 44 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 GB AF033819 'HIV-1 GP160' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 HIV-1 11676 Viruses . Lentivirus HIV-1 'HIV-1 GP160' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name $entity_1 'recombinant technology' . E. coli BL21 DE3 plasmid pET30a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details "LMPG (14:0 Lyso PG): detergent micelle; 1-myristoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol)." loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.9 mM '[U-15N; U-13C]' LMPG 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _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_software_2 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task Analysis stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength '750 MHz' _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model dd2 _Field_strength '600 MHz' _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label $sample_1 save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_HNCB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCB _Sample_label $sample_1 save_ save_HN(CO)CB_7 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CB _Sample_label $sample_1 save_ save_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label $sample_1 save_ save_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label $sample_1 save_ save_13C-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '100mM LMPG' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.6 . pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 DSS N 15 'methyl protons' ppm 0.00 na 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label 15N-HSQC HNCA HN(CO)CA HNCO HN(CA)CO HNCB HN(CO)CB C(CO)NH H(CCO)NH 13C-HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name MPER-TMD _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 4.112 0.000 . 2 1 1 GLU HB2 H 2.173 0.000 . 3 1 1 GLU HB3 H 2.173 0.000 . 4 1 1 GLU HG2 H 2.431 0.000 . 5 1 1 GLU HG3 H 2.431 0.000 . 6 1 1 GLU C C 173.429 0.000 . 7 1 1 GLU CA C 55.880 0.000 . 8 1 1 GLU CB C 30.135 0.000 . 9 1 1 GLU CG C 35.730 0.000 . 10 2 2 LEU H H 8.997 0.000 . 11 2 2 LEU HA H 4.395 0.000 . 12 2 2 LEU HB2 H 1.724 0.000 . 13 2 2 LEU HB3 H 1.724 0.000 . 14 2 2 LEU HG H 1.721 0.000 . 15 2 2 LEU HD1 H 0.924 0.000 . 16 2 2 LEU HD2 H 0.889 0.000 . 17 2 2 LEU C C 177.016 0.000 . 18 2 2 LEU CA C 56.252 0.000 . 19 2 2 LEU CB C 42.192 0.000 . 20 2 2 LEU CG C 27.179 0.000 . 21 2 2 LEU CD1 C 25.164 0.000 . 22 2 2 LEU CD2 C 24.119 0.000 . 23 2 2 LEU N N 123.554 0.000 . 24 3 3 ASP H H 8.487 0.000 . 25 3 3 ASP HA H 4.420 0.000 . 26 3 3 ASP HB2 H 2.707 0.000 . 27 3 3 ASP HB3 H 2.707 0.000 . 28 3 3 ASP C C 177.481 0.000 . 29 3 3 ASP CA C 55.696 0.000 . 30 3 3 ASP CB C 40.391 0.000 . 31 3 3 ASP N N 119.167 0.000 . 32 4 4 LYS H H 8.056 0.000 . 33 4 4 LYS HA H 4.040 0.000 . 34 4 4 LYS HB2 H 1.602 0.000 . 35 4 4 LYS HB3 H 1.484 0.000 . 36 4 4 LYS HG2 H 1.002 0.000 . 37 4 4 LYS HG3 H 1.002 0.000 . 38 4 4 LYS HD2 H 1.438 0.000 . 39 4 4 LYS HD3 H 1.438 0.000 . 40 4 4 LYS HE2 H 2.749 0.000 . 41 4 4 LYS HE3 H 2.749 0.000 . 42 4 4 LYS C C 177.481 0.000 . 43 4 4 LYS CA C 58.205 0.000 . 44 4 4 LYS CB C 32.109 0.000 . 45 4 4 LYS CG C 24.293 0.000 . 46 4 4 LYS CD C 29.071 0.000 . 47 4 4 LYS CE C 41.900 0.000 . 48 4 4 LYS N N 120.005 0.000 . 49 5 5 TRP H H 7.685 0.000 . 50 5 5 TRP HA H 4.593 0.000 . 51 5 5 TRP HB2 H 3.467 0.000 . 52 5 5 TRP HB3 H 3.240 0.000 . 53 5 5 TRP HD1 H 7.302 0.000 . 54 5 5 TRP HE1 H 10.241 0.000 . 55 5 5 TRP HZ2 H 7.415 0.000 . 56 5 5 TRP C C 176.923 0.000 . 57 5 5 TRP CA C 58.088 0.000 . 58 5 5 TRP CB C 29.313 0.000 . 59 5 5 TRP N N 119.413 0.000 . 60 5 5 TRP NE1 N 128.634 0.000 . 61 6 6 ALA H H 7.891 0.000 . 62 6 6 ALA HA H 4.031 0.000 . 63 6 6 ALA HB H 1.462 0.000 . 64 6 6 ALA C C 179.581 0.000 . 65 6 6 ALA CA C 55.036 0.000 . 66 6 6 ALA CB C 18.518 0.000 . 67 6 6 ALA N N 120.840 0.000 . 68 7 7 SER H H 8.057 0.000 . 69 7 7 SER HA H 4.283 0.000 . 70 7 7 SER HB2 H 3.922 0.000 . 71 7 7 SER HB3 H 3.922 0.000 . 72 7 7 SER C C 176.124 0.000 . 73 7 7 SER CA C 61.044 0.000 . 74 7 7 SER CB C 62.991 0.000 . 75 7 7 SER N N 112.504 0.000 . 76 8 8 LEU H H 7.772 0.000 . 77 8 8 LEU HA H 4.190 0.000 . 78 8 8 LEU HB2 H 1.849 0.000 . 79 8 8 LEU HB3 H 1.732 0.000 . 80 8 8 LEU HG H 1.499 0.000 . 81 8 8 LEU HD1 H 0.937 0.000 . 82 8 8 LEU HD2 H 0.863 0.000 . 83 8 8 LEU C C 177.666 0.000 . 84 8 8 LEU CA C 57.727 0.000 . 85 8 8 LEU CB C 42.093 0.000 . 86 8 8 LEU CG C 27.467 0.000 . 87 8 8 LEU CD1 C 25.329 0.000 . 88 8 8 LEU CD2 C 24.452 0.000 . 89 8 8 LEU N N 122.249 0.000 . 90 9 9 TRP H H 7.854 0.000 . 91 9 9 TRP HA H 4.279 0.000 . 92 9 9 TRP HB2 H 3.354 0.000 . 93 9 9 TRP HB3 H 3.264 0.000 . 94 9 9 TRP HD1 H 7.210 0.000 . 95 9 9 TRP HE1 H 9.922 0.000 . 96 9 9 TRP HZ2 H 7.376 0.000 . 97 9 9 TRP C C 177.573 0.000 . 98 9 9 TRP CA C 58.558 0.000 . 99 9 9 TRP CB C 29.691 0.000 . 100 9 9 TRP N N 117.043 0.000 . 101 9 9 TRP NE1 N 128.459 0.000 . 102 10 10 ASN H H 8.032 0.000 . 103 10 10 ASN HA H 4.508 0.000 . 104 10 10 ASN HB2 H 2.855 0.000 . 105 10 10 ASN HB3 H 2.783 0.000 . 106 10 10 ASN HD21 H 7.543 0.000 . 107 10 10 ASN HD22 H 6.902 0.000 . 108 10 10 ASN C C 176.477 0.000 . 109 10 10 ASN CA C 55.165 0.000 . 110 10 10 ASN CB C 38.599 0.000 . 111 10 10 ASN N N 116.661 0.000 . 112 10 10 ASN ND2 N 112.167 0.000 . 113 11 11 TRP H H 7.832 0.000 . 114 11 11 TRP HA H 4.348 0.000 . 115 11 11 TRP HB2 H 2.992 0.000 . 116 11 11 TRP HB3 H 2.992 0.000 . 117 11 11 TRP HD1 H 7.199 0.000 . 118 11 11 TRP HE1 H 9.992 0.000 . 119 11 11 TRP HZ2 H 7.349 0.000 . 120 11 11 TRP C C 174.804 0.000 . 121 11 11 TRP CA C 59.405 0.000 . 122 11 11 TRP CB C 27.395 0.000 . 123 11 11 TRP N N 119.760 0.000 . 124 11 11 TRP NE1 N 128.985 0.000 . 125 12 12 PHE H H 7.738 0.000 . 126 12 12 PHE HA H 4.442 0.000 . 127 12 12 PHE HB2 H 2.805 0.000 . 128 12 12 PHE HB3 H 2.610 0.000 . 129 12 12 PHE CA C 53.466 0.000 . 130 12 12 PHE CB C 38.704 0.000 . 131 12 12 PHE N N 118.234 0.000 . 132 13 13 ASN H H 7.957 0.000 . 133 13 13 ASN CA C 58.150 0.000 . 134 13 13 ASN CB C 38.393 0.000 . 135 13 13 ASN N N 119.640 0.000 . 136 14 14 ILE HA H 3.885 0.000 . 137 14 14 ILE HG2 H 1.462 0.000 . 138 14 14 ILE HD1 H 0.865 0.000 . 139 14 14 ILE C C 176.366 0.000 . 140 14 14 ILE CA C 63.009 0.000 . 141 14 14 ILE CB C 38.215 0.000 . 142 14 14 ILE CG2 C 17.780 0.000 . 143 14 14 ILE CD1 C 14.016 0.000 . 144 15 15 THR H H 7.702 0.000 . 145 15 15 THR HA H 4.428 0.000 . 146 15 15 THR HB H 3.910 0.000 . 147 15 15 THR HG2 H 0.888 0.000 . 148 15 15 THR C C 175.418 0.000 . 149 15 15 THR CA C 64.701 0.000 . 150 15 15 THR CB C 68.937 0.000 . 151 15 15 THR CG2 C 19.038 0.000 . 152 15 15 THR N N 114.931 0.000 . 153 16 16 ASN H H 8.127 0.000 . 154 16 16 ASN HA H 4.732 0.000 . 155 16 16 ASN HB2 H 2.761 0.000 . 156 16 16 ASN HB3 H 2.629 0.000 . 157 16 16 ASN HD21 H 7.315 0.000 . 158 16 16 ASN HD22 H 6.717 0.000 . 159 16 16 ASN C C 175.957 0.000 . 160 16 16 ASN CA C 53.555 0.000 . 161 16 16 ASN CB C 37.977 0.000 . 162 16 16 ASN N N 120.032 0.000 . 163 16 16 ASN ND2 N 111.378 0.000 . 164 17 17 TRP H H 7.809 0.000 . 165 17 17 TRP HA H 4.728 0.000 . 166 17 17 TRP HB2 H 3.226 0.000 . 167 17 17 TRP HB3 H 3.141 0.000 . 168 17 17 TRP HD1 H 6.999 0.000 . 169 17 17 TRP HE1 H 10.096 0.000 . 170 17 17 TRP HZ2 H 7.405 0.000 . 171 17 17 TRP CA C 59.432 0.000 . 172 17 17 TRP CB C 29.374 0.000 . 173 17 17 TRP N N 119.633 0.000 . 174 17 17 TRP NE1 N 129.292 0.000 . 175 18 18 LEU HA H 3.947 0.000 . 176 18 18 LEU HB2 H 1.466 0.000 . 177 18 18 LEU HB3 H 1.466 0.000 . 178 18 18 LEU HG H 1.526 0.000 . 179 18 18 LEU HD1 H 0.925 0.000 . 180 18 18 LEU HD2 H 0.796 0.000 . 181 18 18 LEU C C 178.410 0.000 . 182 18 18 LEU CA C 59.531 0.000 . 183 18 18 LEU CB C 41.363 0.000 . 184 18 18 LEU CG C 27.254 0.000 . 185 18 18 LEU CD1 C 24.528 0.000 . 186 18 18 LEU CD2 C 24.250 0.000 . 187 19 19 TRP H H 7.787 0.000 . 188 19 19 TRP HA H 4.175 0.000 . 189 19 19 TRP HB2 H 3.201 0.000 . 190 19 19 TRP HB3 H 3.201 0.000 . 191 19 19 TRP HD1 H 7.345 0.000 . 192 19 19 TRP HE1 H 10.056 0.000 . 193 19 19 TRP HZ2 H 7.181 0.000 . 194 19 19 TRP C C 177.388 0.000 . 195 19 19 TRP CA C 61.144 0.000 . 196 19 19 TRP CB C 28.801 0.000 . 197 19 19 TRP N N 119.428 0.000 . 198 19 19 TRP NE1 N 128.898 0.000 . 199 20 20 TYR H H 7.433 0.000 . 200 20 20 TYR HA H 3.997 0.000 . 201 20 20 TYR HB2 H 3.039 0.000 . 202 20 20 TYR HB3 H 3.039 0.000 . 203 20 20 TYR HD1 H 7.123 0.000 . 204 20 20 TYR HD2 H 7.123 0.000 . 205 20 20 TYR C C 177.871 0.000 . 206 20 20 TYR CA C 61.077 0.000 . 207 20 20 TYR CB C 38.220 0.000 . 208 20 20 TYR N N 115.219 0.000 . 209 21 21 ILE H H 7.976 0.000 . 210 21 21 ILE HA H 3.803 0.000 . 211 21 21 ILE HB H 2.119 0.000 . 212 21 21 ILE HG12 H 1.381 0.000 . 213 21 21 ILE HG13 H 1.381 0.000 . 214 21 21 ILE HG2 H 1.030 0.000 . 215 21 21 ILE HD1 H 1.001 0.000 . 216 21 21 ILE C C 177.127 0.000 . 217 21 21 ILE CA C 65.024 0.000 . 218 21 21 ILE CB C 37.601 0.000 . 219 21 21 ILE CG1 C 29.140 0.000 . 220 21 21 ILE CG2 C 17.955 0.000 . 221 21 21 ILE CD1 C 13.263 0.000 . 222 21 21 ILE N N 117.646 0.000 . 223 22 22 LYS H H 8.014 0.000 . 224 22 22 LYS HA H 3.851 0.000 . 225 22 22 LYS HB2 H 1.875 0.000 . 226 22 22 LYS HB3 H 1.875 0.000 . 227 22 22 LYS HG2 H 1.540 0.000 . 228 22 22 LYS HG3 H 1.540 0.000 . 229 22 22 LYS HD2 H 1.671 0.000 . 230 22 22 LYS HD3 H 1.671 0.000 . 231 22 22 LYS C C 178.094 0.000 . 232 22 22 LYS CA C 60.658 0.000 . 233 22 22 LYS CB C 32.113 0.000 . 234 22 22 LYS CG C 25.678 0.000 . 235 22 22 LYS CD C 29.758 0.000 . 236 22 22 LYS N N 119.425 0.000 . 237 23 23 ILE H H 7.706 0.000 . 238 23 23 ILE HA H 3.657 0.000 . 239 23 23 ILE HB H 1.671 0.000 . 240 23 23 ILE HG12 H 0.958 0.000 . 241 23 23 ILE HG13 H 0.834 0.000 . 242 23 23 ILE HG2 H 0.732 0.000 . 243 23 23 ILE HD1 H 0.398 0.000 . 244 23 23 ILE C C 177.462 0.000 . 245 23 23 ILE CA C 63.679 0.000 . 246 23 23 ILE CB C 36.788 0.000 . 247 23 23 ILE CG1 C 27.918 0.000 . 248 23 23 ILE CG2 C 18.022 0.000 . 249 23 23 ILE CD1 C 11.784 0.000 . 250 23 23 ILE N N 117.270 0.000 . 251 24 24 PHE H H 8.150 0.000 . 252 24 24 PHE HA H 4.127 0.000 . 253 24 24 PHE HB2 H 3.427 0.000 . 254 24 24 PHE HB3 H 3.243 0.000 . 255 24 24 PHE HD1 H 7.089 0.000 . 256 24 24 PHE HD2 H 7.089 0.000 . 257 24 24 PHE C C 176.551 0.000 . 258 24 24 PHE CA C 61.703 0.000 . 259 24 24 PHE CB C 39.278 0.000 . 260 24 24 PHE N N 120.535 0.000 . 261 25 25 ILE H H 8.331 0.000 . 262 25 25 ILE HA H 3.475 0.000 . 263 25 25 ILE HB H 1.935 0.000 . 264 25 25 ILE HG12 H 1.595 0.000 . 265 25 25 ILE HG13 H 1.595 0.000 . 266 25 25 ILE HG2 H 0.904 0.000 . 267 25 25 ILE HD1 H 0.873 0.000 . 268 25 25 ILE C C 178.001 0.000 . 269 25 25 ILE CA C 65.079 0.000 . 270 25 25 ILE CB C 38.777 0.000 . 271 25 25 ILE CG1 C 29.108 0.000 . 272 25 25 ILE CG2 C 17.816 0.000 . 273 25 25 ILE CD1 C 13.090 0.000 . 274 25 25 ILE N N 117.885 0.000 . 275 26 26 ILE H H 7.937 0.000 . 276 26 26 ILE HA H 3.668 0.000 . 277 26 26 ILE HB H 1.934 0.000 . 278 26 26 ILE HG12 H 1.414 0.000 . 279 26 26 ILE HG13 H 1.414 0.000 . 280 26 26 ILE HG2 H 0.891 0.000 . 281 26 26 ILE HD1 H 0.590 0.000 . 282 26 26 ILE C C 179.209 0.000 . 283 26 26 ILE CA C 65.076 0.000 . 284 26 26 ILE CB C 38.473 0.000 . 285 26 26 ILE CG1 C 28.109 0.000 . 286 26 26 ILE CG2 C 17.194 0.000 . 287 26 26 ILE CD1 C 13.465 0.000 . 288 26 26 ILE N N 120.777 0.000 . 289 27 27 ILE H H 8.305 0.000 . 290 27 27 ILE HA H 3.735 0.000 . 291 27 27 ILE HB H 1.818 0.000 . 292 27 27 ILE HG12 H 1.175 0.000 . 293 27 27 ILE HG13 H 1.175 0.000 . 294 27 27 ILE HG2 H 0.873 0.000 . 295 27 27 ILE HD1 H 0.849 0.000 . 296 27 27 ILE C C 178.521 0.000 . 297 27 27 ILE CA C 65.091 0.000 . 298 27 27 ILE CB C 38.499 0.000 . 299 27 27 ILE CG1 C 27.326 0.000 . 300 27 27 ILE CG2 C 16.509 0.000 . 301 27 27 ILE CD1 C 12.981 0.000 . 302 27 27 ILE N N 120.789 0.000 . 303 28 28 VAL H H 8.412 0.000 . 304 28 28 VAL HA H 3.573 0.000 . 305 28 28 VAL HB H 1.818 0.000 . 306 28 28 VAL HG1 H 0.711 0.000 . 307 28 28 VAL HG2 H 0.564 0.000 . 308 28 28 VAL C C 178.001 0.000 . 309 28 28 VAL CA C 66.327 0.000 . 310 28 28 VAL CB C 31.273 0.000 . 311 28 28 VAL CG1 C 21.931 0.000 . 312 28 28 VAL CG2 C 22.613 0.000 . 313 28 28 VAL N N 118.279 0.000 . 314 29 29 GLY H H 8.433 0.000 . 315 29 29 GLY HA2 H 3.884 0.000 . 316 29 29 GLY HA3 H 3.719 0.000 . 317 29 29 GLY C C 175.715 0.000 . 318 29 29 GLY CA C 47.054 0.000 . 319 29 29 GLY N N 107.348 0.000 . 320 30 30 GLY H H 7.847 0.000 . 321 30 30 GLY HA2 H 4.021 0.000 . 322 30 30 GLY HA3 H 3.901 0.000 . 323 30 30 GLY C C 174.897 0.000 . 324 30 30 GLY CA C 46.186 0.000 . 325 30 30 GLY N N 107.260 0.000 . 326 31 31 LEU H H 7.862 0.000 . 327 31 31 LEU HA H 4.311 0.000 . 328 31 31 LEU HB2 H 1.899 0.000 . 329 31 31 LEU HB3 H 1.564 0.000 . 330 31 31 LEU HD1 H 0.891 0.000 . 331 31 31 LEU HD2 H 0.884 0.000 . 332 31 31 LEU CA C 56.826 0.000 . 333 31 31 LEU CB C 43.174 0.000 . 334 31 31 LEU CD1 C 25.597 0.000 . 335 31 31 LEU CD2 C 23.599 0.000 . 336 31 31 LEU N N 120.688 0.000 . 337 32 32 VAL H H 7.930 0.000 . 338 32 32 VAL HA H 4.105 0.000 . 339 32 32 VAL HB H 2.205 0.000 . 340 32 32 VAL HG1 H 0.963 0.000 . 341 32 32 VAL HG2 H 1.001 0.000 . 342 32 32 VAL C C 176.570 0.000 . 343 32 32 VAL CA C 63.554 0.000 . 344 32 32 VAL CB C 32.890 0.000 . 345 32 32 VAL CG1 C 21.639 0.000 . 346 32 32 VAL CG2 C 21.217 0.000 . 347 32 32 VAL N N 114.251 0.000 . 348 33 33 GLY H H 7.939 0.000 . 349 33 33 GLY HA2 H 4.076 0.000 . 350 33 33 GLY HA3 H 3.921 0.000 . 351 33 33 GLY C C 174.507 0.000 . 352 33 33 GLY CA C 46.317 0.000 . 353 33 33 GLY N N 108.408 0.000 . 354 34 34 LEU H H 8.226 0.000 . 355 34 34 LEU HA H 4.068 0.000 . 356 34 34 LEU HB2 H 1.701 0.000 . 357 34 34 LEU HB3 H 1.522 0.000 . 358 34 34 LEU HG H 1.699 0.000 . 359 34 34 LEU HD1 H 0.932 0.000 . 360 34 34 LEU HD2 H 0.838 0.000 . 361 34 34 LEU C C 177.945 0.000 . 362 34 34 LEU CA C 56.825 0.000 . 363 34 34 LEU CB C 41.897 0.000 . 364 34 34 LEU CG C 27.114 0.000 . 365 34 34 LEU CD1 C 25.158 0.000 . 366 34 34 LEU CD2 C 23.681 0.000 . 367 34 34 LEU N N 120.034 0.000 . 368 35 35 ARG H H 8.142 0.000 . 369 35 35 ARG HA H 4.103 0.000 . 370 35 35 ARG HB2 H 1.969 0.000 . 371 35 35 ARG HB3 H 1.969 0.000 . 372 35 35 ARG HG2 H 1.786 0.000 . 373 35 35 ARG HG3 H 1.711 0.000 . 374 35 35 ARG HD2 H 3.249 0.000 . 375 35 35 ARG HD3 H 3.249 0.000 . 376 35 35 ARG HE H 7.415 0.000 . 377 35 35 ARG HH11 H 6.705 0.000 . 378 35 35 ARG C C 178.930 0.000 . 379 35 35 ARG CA C 59.177 0.000 . 380 35 35 ARG CB C 29.701 0.000 . 381 35 35 ARG CG C 27.544 0.000 . 382 35 35 ARG CD C 43.458 0.000 . 383 35 35 ARG N N 118.112 0.000 . 384 35 35 ARG NE N 84.360 0.000 . 385 36 36 ILE H H 7.860 0.000 . 386 36 36 ILE HA H 3.941 0.000 . 387 36 36 ILE HB H 2.005 0.000 . 388 36 36 ILE HG12 H 1.636 0.000 . 389 36 36 ILE HG13 H 1.244 0.000 . 390 36 36 ILE HG2 H 0.910 0.000 . 391 36 36 ILE HD1 H 0.880 0.000 . 392 36 36 ILE C C 176.718 0.000 . 393 36 36 ILE CA C 63.823 0.000 . 394 36 36 ILE CB C 37.803 0.000 . 395 36 36 ILE CG1 C 29.037 0.000 . 396 36 36 ILE CG2 C 17.805 0.000 . 397 36 36 ILE CD1 C 13.462 0.000 . 398 36 36 ILE N N 118.645 0.000 . 399 37 37 VAL H H 7.557 0.000 . 400 37 37 VAL HA H 3.535 0.000 . 401 37 37 VAL HB H 2.111 0.000 . 402 37 37 VAL HG1 H 0.958 0.000 . 403 37 37 VAL HG2 H 0.777 0.000 . 404 37 37 VAL C C 177.202 0.000 . 405 37 37 VAL CA C 66.442 0.000 . 406 37 37 VAL CB C 31.421 0.000 . 407 37 37 VAL CG1 C 22.718 0.000 . 408 37 37 VAL CG2 C 21.222 0.000 . 409 37 37 VAL N N 119.562 0.000 . 410 38 38 PHE H H 8.025 0.000 . 411 38 38 PHE HA H 4.333 0.000 . 412 38 38 PHE HB2 H 3.261 0.000 . 413 38 38 PHE HB3 H 3.101 0.000 . 414 38 38 PHE HD1 H 7.269 0.000 . 415 38 38 PHE HD2 H 7.269 0.000 . 416 38 38 PHE C C 178.168 0.000 . 417 38 38 PHE CA C 60.324 0.000 . 418 38 38 PHE CB C 38.106 0.000 . 419 38 38 PHE N N 116.798 0.000 . 420 39 39 ALA H H 7.987 0.000 . 421 39 39 ALA HA H 4.233 0.000 . 422 39 39 ALA HB H 1.585 0.000 . 423 39 39 ALA C C 180.250 0.000 . 424 39 39 ALA CA C 55.196 0.000 . 425 39 39 ALA CB C 18.396 0.000 . 426 39 39 ALA N N 122.488 0.000 . 427 40 40 VAL H H 8.016 0.000 . 428 40 40 VAL HA H 3.759 0.000 . 429 40 40 VAL HB H 2.241 0.000 . 430 40 40 VAL HG1 H 1.082 0.000 . 431 40 40 VAL HG2 H 0.950 0.000 . 432 40 40 VAL C C 177.239 0.000 . 433 40 40 VAL CA C 65.914 0.000 . 434 40 40 VAL CB C 31.717 0.000 . 435 40 40 VAL CG1 C 22.805 0.000 . 436 40 40 VAL CG2 C 21.449 0.000 . 437 40 40 VAL N N 117.471 0.000 . 438 41 41 LEU H H 8.003 0.000 . 439 41 41 LEU HA H 4.168 0.000 . 440 41 41 LEU HB2 H 1.832 0.000 . 441 41 41 LEU HB3 H 1.615 0.000 . 442 41 41 LEU HG H 1.854 0.000 . 443 41 41 LEU HD1 H 0.848 0.000 . 444 41 41 LEU HD2 H 0.855 0.000 . 445 41 41 LEU C C 177.685 0.000 . 446 41 41 LEU CA C 56.793 0.000 . 447 41 41 LEU CB C 41.599 0.000 . 448 41 41 LEU CG C 27.028 0.000 . 449 41 41 LEU CD1 C 25.636 0.000 . 450 41 41 LEU CD2 C 22.909 0.000 . 451 41 41 LEU N N 117.537 0.000 . 452 42 42 SER H H 7.668 0.000 . 453 42 42 SER HA H 4.370 0.000 . 454 42 42 SER HB2 H 3.999 0.000 . 455 42 42 SER HB3 H 3.999 0.000 . 456 42 42 SER C C 174.860 0.000 . 457 42 42 SER CA C 60.222 0.000 . 458 42 42 SER CB C 63.625 0.000 . 459 42 42 SER N N 112.288 0.000 . 460 43 43 ILE H H 7.621 0.000 . 461 43 43 ILE HA H 4.300 0.000 . 462 43 43 ILE HB H 2.041 0.000 . 463 43 43 ILE HG12 H 1.587 0.000 . 464 43 43 ILE HG13 H 1.358 0.000 . 465 43 43 ILE HG2 H 0.945 0.000 . 466 43 43 ILE HD1 H 0.833 0.000 . 467 43 43 ILE C C 175.529 0.000 . 468 43 43 ILE CA C 62.141 0.000 . 469 43 43 ILE CB C 39.214 0.000 . 470 43 43 ILE CG1 C 27.421 0.000 . 471 43 43 ILE CG2 C 17.962 0.000 . 472 43 43 ILE CD1 C 13.622 0.000 . 473 43 43 ILE N N 118.175 0.000 . 474 44 44 VAL H H 7.283 0.000 . 475 44 44 VAL HA H 4.044 0.000 . 476 44 44 VAL HB H 2.185 0.000 . 477 44 44 VAL HG1 H 0.941 0.000 . 478 44 44 VAL HG2 H 0.941 0.000 . 479 44 44 VAL CA C 62.948 0.000 . 480 44 44 VAL CB C 32.617 0.000 . 481 44 44 VAL N N 120.260 0.000 . stop_ save_