data_34132 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignment and structure of a peptide derived from the fusion peptide of HIV-1 gp41 in the presence of hexafluoroisopropanol ; _BMRB_accession_number 34132 _BMRB_flat_file_name bmr34132.str _Entry_type original _Submission_date 2017-05-08 _Accession_date 2017-05-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jimenez M. A. . 2 Serrano S. . . 3 Nieva J. L. . 4 Huarte N. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 215 "13C chemical shifts" 95 "15N chemical shifts" 36 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-28 original BMRB . stop_ _Original_release_date 2017-05-31 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure-Related Roles for the Conservation of the HIV-1 Fusion Peptide Sequence Revealed by Nuclear Magnetic Resonance ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28930470 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Serrano S. . . 2 Huarte N. . . 3 Rujas E. . . 4 Andreu D. . . 5 Nieva J. L. . 6 Jimenez M. A. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 56 _Journal_issue 41 _Journal_ISSN 1520-4995 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5503 _Page_last 5511 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name wtFP-tag,Gp41 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 3822.411 _Mol_thiol_state 'not present' _Details ; Residues 1-15 are derived from gp41 fusion peptide and correspond to residues 514-528 of gp41. Residues 19-35 are derived from gp41 MPER region and correspond to residues 655-671 of gp41. Residues 16-18 are the linker sequence. ; ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; GIGALFLGFLGAAGSKKXKN EQELLELDKWASLWN ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ILE 3 GLY 4 ALA 5 LEU 6 PHE 7 LEU 8 GLY 9 PHE 10 LEU 11 GLY 12 ALA 13 ALA 14 GLY 15 SER 16 LYS 17 LYS 18 ACA 19 LYS 20 ASN 21 GLU 22 GLN 23 GLU 24 LEU 25 LEU 26 GLU 27 LEU 28 ASP 29 LYS 30 TRP 31 ALA 32 SER 33 LEU 34 TRP 35 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ACA _Saveframe_category polymer_residue _Mol_type 'PEPTIDE LINKING' _Name_common '6-AMINOHEXANOIC ACID' _BMRB_code ACA _PDB_code ACA _Standard_residue_derivative . _Molecular_mass 131.173 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? N6 N6 N . 0 . ? HO2 HO2 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? HN61 HN61 H . 0 . ? HN62 HN62 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C1 O1 ? ? SING C1 O2 ? ? SING C1 C2 ? ? SING O2 HO2 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 N6 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING N6 HN61 ? ? SING N6 HN62 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 HIV-1 11676 Viruses . Lentivirus HIV-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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.6 mM wtFP-tag, 25 % [U-98% 2H] HFIP, 2.0 mM HEPES, 67.5 % H2O, 7.5 % [U-99% 2H] D2O, 0.1 mM DSS, hexafluoroisopropanol/water.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 7.5 % '[U-99% 2H]' DSS 0.1 mM 'natural abundance' H2O 67.5 % 'natural abundance' HEPES 2.0 mM 'natural abundance' HFIP 25 % '[U-98% 2H]' $entity_1 0.6 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'equipped with a cryoprobe' 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_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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 6.8 . pH* pressure 1 . atm temperature 298 . 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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_ _Experiment_label '2D 1H-1H COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC aliphatic' '2D 1H-15N 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 entity_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 GLY HA2 H 3.861 0.000 2 2 1 1 GLY HA3 H 3.945 0.000 2 3 1 1 GLY CA C 43.558 0.001 1 4 2 2 ILE H H 8.217 0.003 1 5 2 2 ILE HA H 4.185 0.003 1 6 2 2 ILE HB H 1.927 0.004 1 7 2 2 ILE HG12 H 1.279 0.011 2 8 2 2 ILE HG13 H 1.514 0.000 2 9 2 2 ILE HG2 H 0.977 0.003 1 10 2 2 ILE HD1 H 0.925 0.002 1 11 2 2 ILE CA C 62.833 0.000 1 12 2 2 ILE CB C 39.048 0.000 1 13 2 2 ILE CG1 C 27.796 0.009 1 14 2 2 ILE CG2 C 17.018 0.000 1 15 2 2 ILE CD1 C 12.691 0.000 1 16 3 3 GLY H H 8.282 0.002 1 17 3 3 GLY HA2 H 3.834 0.003 2 18 3 3 GLY HA3 H 3.913 0.001 2 19 3 3 GLY CA C 46.710 0.018 1 20 3 3 GLY N N 109.479 0.000 1 21 4 4 ALA H H 7.702 0.003 1 22 4 4 ALA HA H 4.183 0.002 1 23 4 4 ALA HB H 1.470 0.002 1 24 4 4 ALA CA C 54.608 0.000 1 25 4 4 ALA CB C 18.006 0.000 1 26 4 4 ALA N N 121.319 0.000 1 27 5 5 LEU H H 7.567 0.002 1 28 5 5 LEU HA H 4.175 0.003 1 29 5 5 LEU HB2 H 1.648 0.003 2 30 5 5 LEU HB3 H 1.770 0.002 2 31 5 5 LEU HG H 1.654 0.008 1 32 5 5 LEU HD1 H 0.879 0.003 2 33 5 5 LEU HD2 H 0.954 0.005 2 34 5 5 LEU CA C 57.708 0.000 1 35 5 5 LEU CB C 41.876 0.000 1 36 5 5 LEU CG C 27.444 0.000 1 37 5 5 LEU CD1 C 22.930 0.000 1 38 5 5 LEU CD2 C 24.392 0.000 1 39 5 5 LEU N N 118.115 0.000 1 40 6 6 PHE H H 7.756 0.003 1 41 6 6 PHE HA H 4.433 0.005 1 42 6 6 PHE HB2 H 3.196 0.005 2 43 6 6 PHE HB3 H 3.196 0.005 2 44 6 6 PHE HD1 H 7.169 0.001 1 45 6 6 PHE HD2 H 7.169 0.001 1 46 6 6 PHE HE1 H 7.256 0.001 1 47 6 6 PHE HE2 H 7.256 0.001 1 48 6 6 PHE CA C 60.613 0.000 1 49 6 6 PHE CB C 39.100 0.000 1 50 6 6 PHE N N 118.536 0.000 1 51 7 7 LEU H H 7.985 0.003 1 52 7 7 LEU HA H 4.100 0.004 1 53 7 7 LEU HB2 H 1.562 0.002 2 54 7 7 LEU HB3 H 1.844 0.000 2 55 7 7 LEU HG H 1.800 0.002 1 56 7 7 LEU HD1 H 0.925 0.003 2 57 7 7 LEU HD2 H 0.925 0.003 2 58 7 7 LEU CA C 58.032 0.000 1 59 7 7 LEU CB C 41.575 0.004 1 60 7 7 LEU CG C 27.145 0.000 1 61 7 7 LEU CD1 C 22.355 0.000 1 62 7 7 LEU N N 118.624 0.000 1 63 8 8 GLY H H 7.915 0.003 1 64 8 8 GLY HA2 H 3.818 0.001 2 65 8 8 GLY HA3 H 3.818 0.001 2 66 8 8 GLY CA C 46.719 0.000 1 67 8 8 GLY N N 106.362 0.000 1 68 9 9 PHE H H 7.970 0.002 1 69 9 9 PHE HA H 4.365 0.003 1 70 9 9 PHE HB2 H 3.210 0.006 2 71 9 9 PHE HB3 H 3.210 0.006 2 72 9 9 PHE HD1 H 7.142 0.002 1 73 9 9 PHE HD2 H 7.142 0.002 1 74 9 9 PHE CA C 60.841 0.000 1 75 9 9 PHE CB C 38.859 0.000 1 76 9 9 PHE N N 122.687 0.000 1 77 10 10 LEU H H 8.231 0.002 1 78 10 10 LEU HA H 3.937 0.002 1 79 10 10 LEU HB2 H 1.490 0.007 2 80 10 10 LEU HB3 H 1.767 0.005 2 81 10 10 LEU HG H 1.626 0.002 1 82 10 10 LEU HD1 H 0.843 0.004 2 83 10 10 LEU HD2 H 0.843 0.004 2 84 10 10 LEU CA C 58.048 0.000 1 85 10 10 LEU CB C 41.862 0.000 1 86 10 10 LEU CG C 26.735 0.000 1 87 10 10 LEU CD1 C 22.419 0.000 1 88 10 10 LEU CD2 C 24.346 0.000 1 89 10 10 LEU N N 120.323 0.000 1 90 11 11 GLY H H 8.203 0.002 1 91 11 11 GLY HA2 H 3.817 0.001 2 92 11 11 GLY HA3 H 3.817 0.001 2 93 11 11 GLY CA C 46.835 0.000 1 94 11 11 GLY N N 105.725 0.000 1 95 12 12 ALA H H 7.876 0.004 1 96 12 12 ALA HA H 4.176 0.005 1 97 12 12 ALA HB H 1.475 0.003 1 98 12 12 ALA CA C 54.759 0.000 1 99 12 12 ALA CB C 18.118 0.000 1 100 12 12 ALA N N 124.765 0.000 1 101 13 13 ALA H H 8.311 0.003 1 102 13 13 ALA HA H 4.066 0.002 1 103 13 13 ALA HB H 1.291 0.002 1 104 13 13 ALA CA C 54.679 0.000 1 105 13 13 ALA CB C 17.754 0.000 1 106 13 13 ALA N N 121.528 0.000 1 107 14 14 GLY H H 8.250 0.003 1 108 14 14 GLY HA2 H 3.869 0.002 1 109 14 14 GLY HA3 H 3.950 0.000 1 110 14 14 GLY N N 105.093 0.000 1 111 15 15 SER H H 7.866 0.002 1 112 15 15 SER HA H 4.378 0.005 1 113 15 15 SER HB2 H 4.024 0.002 2 114 15 15 SER HB3 H 4.024 0.002 2 115 15 15 SER CA C 59.864 0.000 1 116 15 15 SER CB C 63.841 0.000 1 117 15 15 SER N N 115.066 0.000 1 118 16 16 LYS H H 7.835 0.004 1 119 16 16 LYS HA H 4.338 0.001 1 120 16 16 LYS HB2 H 1.928 0.006 2 121 16 16 LYS HB3 H 1.928 0.006 2 122 16 16 LYS HG2 H 1.478 0.000 2 123 16 16 LYS HG3 H 1.525 0.000 2 124 16 16 LYS HD2 H 1.731 0.000 2 125 16 16 LYS HD3 H 1.731 0.000 2 126 16 16 LYS CA C 56.861 0.000 1 127 16 16 LYS CB C 32.407 0.000 1 128 16 16 LYS N N 121.334 0.000 1 129 17 17 LYS H H 7.918 0.004 1 130 17 17 LYS HA H 4.295 0.003 1 131 17 17 LYS HB2 H 1.811 0.003 2 132 17 17 LYS HB3 H 1.859 0.004 2 133 17 17 LYS HG2 H 1.485 0.002 2 134 17 17 LYS HG3 H 1.485 0.002 2 135 17 17 LYS HD2 H 1.716 0.002 2 136 17 17 LYS HD3 H 1.716 0.002 2 137 17 17 LYS HE2 H 3.021 0.002 2 138 17 17 LYS HE3 H 3.021 0.002 2 139 17 17 LYS CA C 56.652 0.000 1 140 17 17 LYS CB C 33.396 0.007 1 141 17 17 LYS CD C 28.925 0.000 1 142 17 17 LYS CE C 42.382 0.000 1 143 17 17 LYS N N 120.579 0.000 1 144 18 18 ACA H21 H 2.326 0.005 2 145 18 18 ACA H22 H 2.375 0.003 2 146 18 18 ACA H31 H 1.656 0.005 2 147 18 18 ACA H32 H 1.656 0.005 2 148 18 18 ACA H41 H 1.353 0.002 2 149 18 18 ACA H42 H 1.353 0.002 2 150 18 18 ACA H51 H 1.550 0.002 2 151 18 18 ACA H52 H 1.550 0.002 2 152 18 18 ACA H61 H 3.214 0.001 2 153 18 18 ACA H62 H 3.214 0.001 2 154 18 18 ACA C2 C 38.103 0.004 1 155 18 18 ACA C3 C 27.300 0.000 1 156 18 18 ACA C4 C 28.527 0.000 1 157 18 18 ACA C5 C 30.832 0.000 1 158 18 18 ACA C6 C 42.193 0.000 1 159 18 18 ACA N6 N 120.640 0.000 1 160 18 18 ACA HN61 H 7.525 0.002 1 161 19 19 LYS H H 8.061 0.003 1 162 19 19 LYS HA H 4.346 0.004 1 163 19 19 LYS HB2 H 1.809 0.003 2 164 19 19 LYS HB3 H 1.886 0.000 2 165 19 19 LYS HG2 H 1.504 0.002 2 166 19 19 LYS HG3 H 1.504 0.002 2 167 19 19 LYS HD2 H 1.756 0.001 2 168 19 19 LYS HD3 H 1.756 0.001 2 169 19 19 LYS HE2 H 3.040 0.003 2 170 19 19 LYS HE3 H 3.040 0.003 2 171 19 19 LYS CA C 56.962 0.000 1 172 19 19 LYS CB C 33.371 0.004 1 173 19 19 LYS CG C 24.746 0.000 1 174 19 19 LYS CD C 29.129 0.000 1 175 19 19 LYS CE C 42.196 0.000 1 176 19 19 LYS N N 124.142 0.000 1 177 20 20 ASN H H 8.109 0.002 1 178 20 20 ASN HA H 4.690 0.008 1 179 20 20 ASN HB2 H 2.997 0.004 2 180 20 20 ASN HB3 H 2.997 0.004 2 181 20 20 ASN HD21 H 6.744 0.003 2 182 20 20 ASN HD22 H 7.381 0.002 2 183 20 20 ASN CB C 39.142 0.000 1 184 20 20 ASN N N 115.796 0.000 1 185 20 20 ASN ND2 N 111.431 0.000 1 186 21 21 GLU H H 9.092 0.001 1 187 21 21 GLU HA H 4.060 0.003 1 188 21 21 GLU HB2 H 2.133 0.002 2 189 21 21 GLU HB3 H 2.133 0.002 2 190 21 21 GLU HG2 H 2.422 0.009 2 191 21 21 GLU HG3 H 2.465 0.004 2 192 21 21 GLU CA C 60.116 0.000 1 193 21 21 GLU CB C 28.882 0.000 1 194 21 21 GLU CG C 35.566 0.000 1 195 21 21 GLU N N 120.136 0.000 1 196 22 22 GLN H H 8.208 0.002 1 197 22 22 GLN HA H 4.062 0.002 1 198 22 22 GLN HB2 H 2.195 0.005 2 199 22 22 GLN HB3 H 2.195 0.005 2 200 22 22 GLN HG2 H 2.464 0.003 2 201 22 22 GLN HG3 H 2.464 0.003 2 202 22 22 GLN HE21 H 6.577 0.004 2 203 22 22 GLN HE22 H 7.200 0.004 2 204 22 22 GLN CA C 59.530 0.000 1 205 22 22 GLN CB C 28.099 0.000 1 206 22 22 GLN CG C 34.190 0.000 1 207 22 22 GLN N N 117.635 0.000 1 208 22 22 GLN NE2 N 109.572 0.015 1 209 23 23 GLU H H 8.092 0.003 1 210 23 23 GLU HA H 4.106 0.004 1 211 23 23 GLU HB2 H 2.169 0.002 2 212 23 23 GLU HB3 H 2.169 0.002 2 213 23 23 GLU HG2 H 2.392 0.003 2 214 23 23 GLU HG3 H 2.589 0.001 2 215 23 23 GLU CA C 59.516 0.000 1 216 23 23 GLU CB C 29.597 0.000 1 217 23 23 GLU CG C 36.000 0.000 1 218 23 23 GLU N N 118.345 0.000 1 219 24 24 LEU H H 7.763 0.003 1 220 24 24 LEU HA H 4.193 0.004 1 221 24 24 LEU HB2 H 1.730 0.007 2 222 24 24 LEU HB3 H 1.853 0.003 2 223 24 24 LEU HG H 1.747 0.006 1 224 24 24 LEU HD1 H 0.938 0.007 2 225 24 24 LEU HD2 H 0.938 0.007 2 226 24 24 LEU CA C 58.208 0.000 1 227 24 24 LEU CB C 41.854 0.007 1 228 24 24 LEU CG C 27.205 0.000 1 229 24 24 LEU CD1 C 23.045 0.000 1 230 24 24 LEU CD2 C 23.997 0.000 1 231 24 24 LEU N N 119.378 0.000 1 232 25 25 LEU H H 7.996 0.003 1 233 25 25 LEU HA H 4.183 0.002 1 234 25 25 LEU HB2 H 1.657 0.003 2 235 25 25 LEU HB3 H 1.956 0.004 2 236 25 25 LEU HG H 1.857 0.002 1 237 25 25 LEU HD1 H 0.948 0.007 2 238 25 25 LEU HD2 H 0.948 0.007 2 239 25 25 LEU CA C 58.167 0.000 1 240 25 25 LEU CB C 41.959 0.023 1 241 25 25 LEU CG C 27.157 0.000 1 242 25 25 LEU CD1 C 22.877 0.000 1 243 25 25 LEU CD2 C 23.836 0.000 1 244 25 25 LEU N N 118.838 0.000 1 245 26 26 GLU H H 7.924 0.002 1 246 26 26 GLU HA H 4.172 0.003 1 247 26 26 GLU HB2 H 2.222 0.005 1 248 26 26 GLU HB3 H 2.275 0.001 1 249 26 26 GLU HG2 H 2.471 0.005 2 250 26 26 GLU HG3 H 2.565 0.005 2 251 26 26 GLU CA C 59.142 0.000 1 252 26 26 GLU CB C 28.891 0.000 1 253 26 26 GLU CG C 34.953 0.008 1 254 27 27 LEU H H 8.191 0.003 1 255 27 27 LEU HA H 4.306 0.004 1 256 27 27 LEU HB2 H 1.902 0.004 2 257 27 27 LEU HB3 H 1.902 0.004 2 258 27 27 LEU HG H 1.863 0.002 1 259 27 27 LEU HD1 H 0.947 0.002 1 260 27 27 LEU HD2 H 1.013 0.001 1 261 27 27 LEU CA C 58.570 0.000 1 262 27 27 LEU CB C 41.962 0.000 1 263 27 27 LEU CG C 27.266 0.000 1 264 27 27 LEU CD1 C 24.186 0.000 1 265 27 27 LEU CD2 C 23.807 0.000 1 266 27 27 LEU N N 121.390 0.000 1 267 28 28 ASP H H 8.445 0.003 1 268 28 28 ASP HA H 4.485 0.006 1 269 28 28 ASP HB2 H 2.874 0.003 2 270 28 28 ASP HB3 H 2.947 0.003 2 271 28 28 ASP CA C 57.277 0.000 1 272 28 28 ASP CB C 40.508 0.001 1 273 28 28 ASP N N 117.638 0.000 1 274 29 29 LYS H H 8.138 0.001 1 275 29 29 LYS HA H 4.080 0.003 1 276 29 29 LYS HB2 H 1.994 0.005 2 277 29 29 LYS HB3 H 2.065 0.002 2 278 29 29 LYS HG2 H 1.460 0.002 2 279 29 29 LYS HG3 H 1.580 0.002 2 280 29 29 LYS HD2 H 1.709 0.001 2 281 29 29 LYS HD3 H 1.709 0.001 2 282 29 29 LYS HE2 H 2.945 0.001 2 283 29 29 LYS HE3 H 2.898 0.002 2 284 29 29 LYS CA C 59.479 0.000 1 285 29 29 LYS CB C 31.956 0.001 1 286 29 29 LYS CE C 42.302 0.004 1 287 29 29 LYS N N 120.594 0.000 1 288 30 30 TRP H H 8.354 0.002 1 289 30 30 TRP HA H 4.421 0.004 1 290 30 30 TRP HB2 H 3.386 0.004 2 291 30 30 TRP HB3 H 3.491 0.004 2 292 30 30 TRP HD1 H 7.161 0.002 1 293 30 30 TRP HE1 H 9.165 0.002 1 294 30 30 TRP HE3 H 7.680 0.001 1 295 30 30 TRP HZ2 H 7.239 0.002 1 296 30 30 TRP HZ3 H 7.141 0.003 1 297 30 30 TRP HH2 H 7.236 0.002 1 298 30 30 TRP CA C 60.747 0.000 1 299 30 30 TRP N N 121.368 0.000 1 300 30 30 TRP NE1 N 125.576 0.000 1 301 31 31 ALA H H 8.982 0.001 1 302 31 31 ALA HA H 3.840 0.004 1 303 31 31 ALA HB H 1.554 0.002 1 304 31 31 ALA CA C 55.395 0.000 1 305 31 31 ALA CB C 17.768 0.000 1 306 31 31 ALA N N 120.409 0.000 1 307 32 32 SER H H 8.047 0.002 1 308 32 32 SER HA H 4.257 0.004 1 309 32 32 SER HB2 H 4.010 0.003 2 310 32 32 SER HB3 H 4.095 0.004 2 311 32 32 SER CA C 61.457 0.000 1 312 32 32 SER CB C 63.271 0.000 1 313 32 32 SER N N 112.884 0.000 1 314 33 33 LEU H H 7.787 0.002 1 315 33 33 LEU HA H 4.122 0.002 1 316 33 33 LEU HB2 H 1.288 0.003 1 317 33 33 LEU HB3 H 1.630 0.002 1 318 33 33 LEU HG H 1.597 0.004 1 319 33 33 LEU HD1 H 0.754 0.001 2 320 33 33 LEU HD2 H 0.826 0.002 2 321 33 33 LEU CA C 57.293 0.000 1 322 33 33 LEU CB C 41.944 0.003 1 323 33 33 LEU CD1 C 22.728 0.000 1 324 33 33 LEU CD2 C 24.312 0.000 1 325 33 33 LEU N N 123.421 0.000 1 326 34 34 TRP H H 7.784 0.002 1 327 34 34 TRP HA H 4.502 0.003 1 328 34 34 TRP HB2 H 2.927 0.003 1 329 34 34 TRP HB3 H 3.153 0.001 1 330 34 34 TRP HD1 H 6.765 0.001 1 331 34 34 TRP HE1 H 8.154 0.003 1 332 34 34 TRP HE3 H 7.530 0.001 1 333 34 34 TRP HZ2 H 7.289 0.002 1 334 34 34 TRP HZ3 H 7.114 0.001 1 335 34 34 TRP HH2 H 7.179 0.000 1 336 34 34 TRP CA C 58.072 0.000 1 337 34 34 TRP NE1 N 125.333 0.000 1 338 35 35 ASN H H 7.877 0.003 1 339 35 35 ASN HA H 4.672 0.005 1 340 35 35 ASN HB2 H 2.697 0.002 2 341 35 35 ASN HB3 H 2.762 0.003 2 342 35 35 ASN HD21 H 6.443 0.006 2 343 35 35 ASN HD22 H 7.408 0.003 2 344 35 35 ASN CB C 39.494 0.013 1 345 35 35 ASN N N 118.012 0.000 1 346 35 35 ASN ND2 N 110.898 0.021 1 stop_ save_