data_19215 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Independently verified structure of gp41-M-MAT, a membrane associated MPER trimer from HIV-1 gp41 ; _BMRB_accession_number 19215 _BMRB_flat_file_name bmr19215.str _Entry_type original _Submission_date 2013-05-01 _Accession_date 2013-05-01 _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 Martin Jeffrey W. . 2 Reardon Patrick N. . 3 Sage Harvey S. . 4 Dennison S. Moses . 5 Alam S. Munir . 6 Haynes Barton F. . 7 Spicer Leonard D. . 8 Donald Bruce R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 223 "13C chemical shifts" 152 "15N chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-05 update BMRB 'update entry citation' 2013-05-13 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of an HIV-1-neutralizing antibody target, the lipid-bound gp41 envelope membrane proximal region trimer.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24474763 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Reardon Patrick N. . 2 Sage Harvey . . 3 Dennison 'S. Moses' . . 4 Martin Jeffrey W. . 5 Donald Bruce R. . 6 Alam 'S. Munir' . . 7 Haynes Barton F. . 8 Spicer Leonard D. . 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 111 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1391 _Page_last 1396 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name gp41-M-MAT _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'gp41-M-MAT, chain 1' $gp41-M-MAT 'gp41-M-MAT, chain 2' $gp41-M-MAT 'gp41-M-MAT, chain 3' $gp41-M-MAT 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_gp41-M-MAT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common gp41-M-MAT _Molecular_mass 7010.886 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 59 _Mol_residue_sequence ; GYIPEAPRDGQAYVRKDGEW VLLSTFLGSSGNEQELLELD KWASLWNWFNITNWLWYIK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 TYR 3 ILE 4 PRO 5 GLU 6 ALA 7 PRO 8 ARG 9 ASP 10 GLY 11 GLN 12 ALA 13 TYR 14 VAL 15 ARG 16 LYS 17 ASP 18 GLY 19 GLU 20 TRP 21 VAL 22 LEU 23 LEU 24 SER 25 THR 26 PHE 27 LEU 28 GLY 29 SER 30 SER 31 GLY 32 ASN 33 GLU 34 GLN 35 GLU 36 LEU 37 LEU 38 GLU 39 LEU 40 ASP 41 LYS 42 TRP 43 ALA 44 SER 45 LEU 46 TRP 47 ASN 48 TRP 49 PHE 50 ASN 51 ILE 52 THR 53 ASN 54 TRP 55 LEU 56 TRP 57 TYR 58 ILE 59 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-03 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 7.85e-34 PDB 2LP7 "Structure Of Gp41-m-mat, A Membrane Associated Mper Trimer From Hiv-1 Gp41." 100.00 59 100.00 100.00 7.85e-34 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 7.85e-34 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $gp41-M-MAT 'Human immunodeficiency virus type 1' 11676 Viruses . Lentivirus 'Human immunodeficiency virus 1' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $gp41-M-MAT 'recombinant technology' . Escherichia coli . Ptcle stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $gp41-M-MAT 2 mM '[U-99% 2H]' 'sodium phosphate' 50 mM 'natural abundance' DPC 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_DISCO _Saveframe_category software _Name DISCO _Version 1 loop_ _Vendor _Address _Electronic_address 'Martin, Yan, Bailey-Kellogg, Zhou, and Donald' disco@cs.duke.edu http://www.cs.duke.edu/donaldlab/software/DISCO/ stop_ loop_ _Task 'structure solution' stop_ _Details ; DISCO is software to compute protein quaternary structures of Cn symmetric homo-oligomers from RDCs and NOEs. It guarantees to compute all quaternary structures consistent with the RDCs and NOEs without becoming trapped in the local minima of a energy function based on molecular mechanics. See publication for complete description: J. Martin, A. Yan, C. Bailey Kellogg, P. Zhou, and B. Donald. A graphical method for analyzing distance restraints using residual dipolar couplings for structure determination of symmetric protein homo oligomers. Protein Science, 2011. ; save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.33 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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 pH 6.0 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCA' '3D HNCACB' '3D HN(CO)CA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'gp41-M-MAT, chain 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 2 2 TYR H H 7.951 0.020 1 2 2 2 TYR C C 176.535 0.3 1 3 2 2 TYR CA C 55.995 0.3 1 4 2 2 TYR CB C 37.313 0.3 1 5 2 2 TYR N N 120.470 0.3 1 6 3 3 ILE H H 8.381 0.020 1 7 3 3 ILE CA C 58.968 0.3 1 8 3 3 ILE CB C 38.074 0.3 1 9 3 3 ILE N N 118.307 0.3 1 10 5 5 GLU H H 7.710 0.020 1 11 5 5 GLU HA H 4.255 0.020 1 12 5 5 GLU C C 176.267 0.3 1 13 5 5 GLU CA C 55.959 0.3 1 14 5 5 GLU CB C 30.034 0.3 1 15 5 5 GLU N N 118.785 0.3 1 16 6 6 ALA H H 8.338 0.020 1 17 6 6 ALA HA H 3.575 0.020 1 18 6 6 ALA HB H -0.416 0.020 1 19 6 6 ALA CA C 50.959 0.3 1 20 6 6 ALA CB C 14.389 0.3 1 21 6 6 ALA N N 131.546 0.3 1 22 8 8 ARG H H 8.725 0.020 1 23 8 8 ARG HA H 4.070 0.020 1 24 8 8 ARG HG2 H 1.715 0.020 1 25 8 8 ARG HG3 H 1.715 0.020 1 26 8 8 ARG HD2 H 3.128 0.020 1 27 8 8 ARG HD3 H 3.128 0.020 1 28 8 8 ARG C C 175.110 0.3 1 29 8 8 ARG CA C 54.699 0.3 1 30 8 8 ARG CB C 28.078 0.3 1 31 8 8 ARG N N 126.915 0.3 1 32 9 9 ASP H H 8.432 0.020 1 33 9 9 ASP C C 178.015 0.3 1 34 9 9 ASP CA C 52.747 0.3 1 35 9 9 ASP CB C 40.844 0.3 1 36 9 9 ASP N N 123.653 0.3 1 37 10 10 GLY H H 9.727 0.020 1 38 10 10 GLY C C 174.822 0.3 1 39 10 10 GLY CA C 45.244 0.3 1 40 10 10 GLY N N 111.908 0.3 1 41 11 11 GLN H H 8.416 0.020 1 42 11 11 GLN C C 174.711 0.3 1 43 11 11 GLN CA C 53.398 0.3 1 44 11 11 GLN CB C 30.306 0.3 1 45 11 11 GLN N N 118.395 0.3 1 46 12 12 ALA H H 7.933 0.020 1 47 12 12 ALA HA H 4.943 0.020 1 48 12 12 ALA HB H 0.718 0.020 1 49 12 12 ALA C C 177.990 0.3 1 50 12 12 ALA CA C 50.511 0.3 1 51 12 12 ALA CB C 20.147 0.3 1 52 12 12 ALA N N 121.020 0.3 1 53 13 13 TYR H H 9.575 0.020 1 54 13 13 TYR C C 175.519 0.3 1 55 13 13 TYR CA C 59.090 0.3 1 56 13 13 TYR CB C 43.180 0.3 1 57 13 13 TYR N N 121.755 0.3 1 58 14 14 VAL H H 9.659 0.020 1 59 14 14 VAL HB H 2.668 0.020 1 60 14 14 VAL HG1 H 1.056 0.020 1 61 14 14 VAL HG2 H 0.790 0.020 1 62 14 14 VAL C C 174.074 0.3 1 63 14 14 VAL CA C 59.090 0.3 1 64 14 14 VAL CB C 32.750 0.3 1 65 14 14 VAL N N 112.251 0.3 1 66 15 15 ARG H H 8.503 0.020 1 67 15 15 ARG C C 174.948 0.3 1 68 15 15 ARG CA C 53.520 0.3 1 69 15 15 ARG CB C 32.533 0.3 1 70 15 15 ARG N N 124.657 0.3 1 71 16 16 LYS H H 9.052 0.020 1 72 16 16 LYS C C 175.974 0.3 1 73 16 16 LYS CA C 55.776 0.3 1 74 16 16 LYS CB C 36.553 0.3 1 75 16 16 LYS N N 128.240 0.3 1 76 17 17 ASP H H 10.886 0.020 1 77 17 17 ASP C C 175.822 0.3 1 78 17 17 ASP CA C 56.447 0.3 1 79 17 17 ASP CB C 40.192 0.3 1 80 17 17 ASP N N 130.562 0.3 1 81 18 18 GLY H H 9.353 0.020 1 82 18 18 GLY C C 173.104 0.3 1 83 18 18 GLY CA C 45.244 0.3 1 84 18 18 GLY N N 104.754 0.3 1 85 19 19 GLU H H 7.813 0.020 1 86 19 19 GLU HA H 4.648 0.020 1 87 19 19 GLU HB3 H 2.151 0.020 1 88 19 19 GLU HG2 H 2.276 0.020 2 89 19 19 GLU HG3 H 2.358 0.020 2 90 19 19 GLU C C 176.166 0.3 1 91 19 19 GLU CA C 53.865 0.3 1 92 19 19 GLU CB C 33.130 0.3 1 93 19 19 GLU N N 117.501 0.3 1 94 20 20 TRP H H 9.094 0.020 1 95 20 20 TRP HA H 4.667 0.020 1 96 20 20 TRP HB2 H 3.178 0.020 1 97 20 20 TRP HB3 H 3.178 0.020 1 98 20 20 TRP HE1 H 10.317 0.020 1 99 20 20 TRP C C 176.302 0.3 1 100 20 20 TRP CA C 55.878 0.3 1 101 20 20 TRP CB C 29.545 0.3 1 102 20 20 TRP N N 122.768 0.3 1 103 20 20 TRP NE1 N 131.575 0.3 1 104 21 21 VAL H H 9.868 0.020 1 105 21 21 VAL HA H 4.985 0.020 1 106 21 21 VAL HB H 2.247 0.020 1 107 21 21 VAL HG1 H 1.129 0.020 1 108 21 21 VAL HG2 H 1.059 0.020 1 109 21 21 VAL C C 175.640 0.3 1 110 21 21 VAL CA C 59.537 0.3 1 111 21 21 VAL CB C 34.651 0.3 1 112 21 21 VAL CG1 C 22.664 0.3 1 113 21 21 VAL N N 123.071 0.3 1 114 22 22 LEU H H 8.812 0.020 1 115 22 22 LEU HA H 4.422 0.020 1 116 22 22 LEU HB2 H 1.632 0.020 1 117 22 22 LEU HB3 H 1.632 0.020 1 118 22 22 LEU HD1 H 0.819 0.020 1 119 22 22 LEU HD2 H 0.856 0.020 1 120 22 22 LEU C C 179.268 0.3 1 121 22 22 LEU CA C 55.634 0.3 1 122 22 22 LEU CB C 41.279 0.3 1 123 22 22 LEU N N 127.193 0.3 1 124 23 23 LEU H H 8.562 0.020 1 125 23 23 LEU C C 178.844 0.3 1 126 23 23 LEU CA C 57.403 0.3 1 127 23 23 LEU CB C 41.061 0.3 1 128 23 23 LEU N N 126.386 0.3 1 129 24 24 SER H H 9.098 0.020 1 130 24 24 SER HA H 4.621 0.020 1 131 24 24 SER HB2 H 3.835 0.020 1 132 24 24 SER HB3 H 3.835 0.020 1 133 24 24 SER C C 176.676 0.3 1 134 24 24 SER CA C 60.960 0.3 1 135 24 24 SER CB C 61.650 0.3 1 136 24 24 SER N N 113.100 0.3 1 137 25 25 THR H H 7.238 0.020 1 138 25 25 THR HA H 3.915 0.020 1 139 25 25 THR HB H 3.548 0.020 1 140 25 25 THR HG2 H 0.851 0.020 1 141 25 25 THR CA C 64.599 0.3 1 142 25 25 THR CB C 68.657 0.3 1 143 25 25 THR CG2 C 21.953 0.3 1 144 25 25 THR N N 116.715 0.3 1 145 26 26 PHE H H 7.945 0.020 1 146 26 26 PHE HA H 4.110 0.020 1 147 26 26 PHE C C 176.181 0.3 1 148 26 26 PHE CA C 58.627 0.3 1 149 26 26 PHE CB C 39.793 0.3 1 150 26 26 PHE N N 118.488 0.3 1 151 27 27 LEU H H 7.290 0.020 1 152 27 27 LEU HA H 4.523 0.020 1 153 27 27 LEU HB2 H 1.824 0.020 1 154 27 27 LEU HB3 H 1.824 0.020 1 155 27 27 LEU HD1 H 0.827 0.020 1 156 27 27 LEU HD2 H 0.827 0.020 1 157 27 27 LEU C C 177.752 0.3 1 158 27 27 LEU CA C 54.679 0.3 1 159 27 27 LEU CB C 41.333 0.3 1 160 27 27 LEU N N 118.525 0.3 1 161 28 28 GLY H H 8.242 0.020 1 162 28 28 GLY HA2 H 4.079 0.020 1 163 28 28 GLY HA3 H 4.079 0.020 1 164 28 28 GLY C C 174.630 0.3 1 165 28 28 GLY CA C 45.374 0.3 1 166 28 28 GLY N N 108.823 0.3 1 167 29 29 SER H H 8.310 0.020 1 168 29 29 SER HA H 4.626 0.020 1 169 29 29 SER HB2 H 3.858 0.020 2 170 29 29 SER HB3 H 3.903 0.020 2 171 29 29 SER C C 175.312 0.3 1 172 29 29 SER CA C 57.992 0.3 1 173 29 29 SER CB C 63.605 0.3 1 174 29 29 SER N N 116.210 0.3 1 175 30 30 SER H H 8.593 0.020 1 176 30 30 SER HA H 4.597 0.020 1 177 30 30 SER HB2 H 3.903 0.020 2 178 30 30 SER HB3 H 3.923 0.020 2 179 30 30 SER C C 175.479 0.3 1 180 30 30 SER CA C 58.582 0.3 1 181 30 30 SER CB C 63.605 0.3 1 182 30 30 SER N N 118.892 0.3 1 183 31 31 GLY H H 8.584 0.020 1 184 31 31 GLY HA2 H 4.059 0.020 1 185 31 31 GLY HA3 H 4.059 0.020 1 186 31 31 GLY C C 174.428 0.3 1 187 31 31 GLY CA C 45.456 0.3 1 188 31 31 GLY N N 111.354 0.3 1 189 32 32 ASN H H 8.393 0.020 1 190 32 32 ASN HA H 4.817 0.020 1 191 32 32 ASN HB2 H 2.826 0.020 2 192 32 32 ASN HB3 H 2.888 0.020 2 193 32 32 ASN HD21 H 7.663 0.020 1 194 32 32 ASN HD22 H 6.972 0.020 1 195 32 32 ASN C C 175.928 0.3 1 196 32 32 ASN CA C 53.215 0.3 1 197 32 32 ASN CB C 38.780 0.3 1 198 32 32 ASN N N 119.486 0.3 1 199 33 33 GLU H H 8.711 0.020 1 200 33 33 GLU HA H 4.271 0.020 1 201 33 33 GLU HB2 H 2.059 0.020 2 202 33 33 GLU HB3 H 2.141 0.020 2 203 33 33 GLU HG2 H 2.361 0.020 1 204 33 33 GLU HG3 H 2.361 0.020 1 205 33 33 GLU CA C 57.426 0.3 1 206 33 33 GLU CB C 29.328 0.3 1 207 33 33 GLU N N 122.031 0.3 1 208 34 34 GLN H H 8.438 0.020 1 209 34 34 GLN HA H 4.271 0.020 1 210 34 34 GLN HB2 H 2.083 0.020 1 211 34 34 GLN HB3 H 2.083 0.020 1 212 34 34 GLN HG2 H 2.420 0.020 1 213 34 34 GLN HG3 H 2.420 0.020 1 214 34 34 GLN HE21 H 7.673 0.020 1 215 34 34 GLN HE22 H 6.922 0.020 1 216 34 34 GLN CA C 56.226 0.3 1 217 34 34 GLN CB C 28.839 0.3 1 218 34 34 GLN N N 120.866 0.3 1 219 34 34 GLN NE2 N 113.072 0.3 1 220 35 35 GLU H H 8.424 0.020 1 221 35 35 GLU HA H 4.319 0.020 1 222 35 35 GLU HB2 H 2.055 0.020 2 223 35 35 GLU HB3 H 2.113 0.020 2 224 35 35 GLU HG2 H 2.353 0.020 1 225 35 35 GLU HG3 H 2.353 0.020 1 226 35 35 GLU C C 177.176 0.3 1 227 35 35 GLU CA C 56.996 0.3 1 228 35 35 GLU CB C 29.545 0.3 1 229 35 35 GLU N N 122.323 0.3 1 230 36 36 LEU H H 8.342 0.020 1 231 36 36 LEU HA H 4.319 0.020 1 232 36 36 LEU HB2 H 2.064 0.020 2 233 36 36 LEU HB3 H 2.324 0.020 2 234 36 36 LEU HG H 1.719 0.020 1 235 36 36 LEU HD1 H 0.921 0.020 1 236 36 36 LEU HD2 H 0.921 0.020 1 237 36 36 LEU CA C 55.898 0.3 1 238 36 36 LEU CB C 41.496 0.3 1 239 36 36 LEU N N 122.904 0.3 1 240 38 38 GLU H H 8.342 0.020 1 241 38 38 GLU HA H 4.396 0.020 1 242 38 38 GLU HB2 H 2.329 0.020 2 243 38 38 GLU HB3 H 2.373 0.020 2 244 38 38 GLU HG2 H 2.113 0.020 2 245 38 38 GLU HG3 H 2.062 0.020 2 246 38 38 GLU C C 177.318 0.3 1 247 38 38 GLU CA C 56.366 0.3 1 248 38 38 GLU CB C 29.328 0.3 1 249 38 38 GLU N N 121.931 0.3 1 250 39 39 LEU H H 8.342 0.020 1 251 39 39 LEU HA H 4.348 0.020 1 252 39 39 LEU HB2 H 2.333 0.020 2 253 39 39 LEU HB3 H 2.093 0.020 2 254 39 39 LEU HG H 1.747 0.020 1 255 39 39 LEU HD1 H 0.941 0.020 1 256 39 39 LEU HD2 H 0.941 0.020 1 257 39 39 LEU CA C 56.833 0.3 1 258 39 39 LEU CB C 41.387 0.3 1 259 39 39 LEU N N 123.317 0.3 1 260 40 40 ASP H H 8.530 0.020 1 261 40 40 ASP HA H 4.571 0.020 1 262 40 40 ASP HB2 H 2.786 0.020 1 263 40 40 ASP HB3 H 2.786 0.020 1 264 40 40 ASP CA C 55.589 0.3 1 265 40 40 ASP N N 119.726 0.3 1 266 41 41 LYS H H 8.145 0.020 1 267 41 41 LYS HA H 4.164 0.020 1 268 41 41 LYS CA C 58.220 0.3 1 269 41 41 LYS N N 121.200 0.3 1 270 42 42 TRP H H 8.025 0.020 1 271 42 42 TRP HA H 4.597 0.020 1 272 42 42 TRP HB2 H 3.313 0.020 2 273 42 42 TRP HB3 H 3.476 0.020 2 274 42 42 TRP HE1 H 10.718 0.020 1 275 42 42 TRP C C 177.641 0.3 1 276 42 42 TRP CA C 58.561 0.3 1 277 42 42 TRP CB C 28.839 0.3 1 278 42 42 TRP N N 120.615 0.3 1 279 42 42 TRP NE1 N 130.765 0.3 1 280 43 43 ALA H H 8.199 0.020 1 281 43 43 ALA HA H 4.140 0.020 1 282 43 43 ALA HB H 1.579 0.020 1 283 43 43 ALA C C 172.776 0.3 1 284 43 43 ALA CA C 54.864 0.3 1 285 43 43 ALA CB C 17.974 0.3 1 286 43 43 ALA N N 122.056 0.3 1 287 44 44 SER H H 8.210 0.020 1 288 44 44 SER HA H 4.376 0.020 1 289 44 44 SER HB2 H 3.903 0.020 2 290 44 44 SER HB3 H 3.980 0.020 2 291 44 44 SER C C 176.767 0.3 1 292 44 44 SER CA C 60.980 0.3 1 293 44 44 SER CB C 62.410 0.3 1 294 44 44 SER N N 113.378 0.3 1 295 45 45 LEU H H 7.906 0.020 1 296 45 45 LEU HA H 4.194 0.020 1 297 45 45 LEU HB2 H 1.747 0.020 1 298 45 45 LEU HB3 H 1.747 0.020 1 299 45 45 LEU HD1 H 0.839 0.020 1 300 45 45 LEU HD2 H 0.774 0.020 1 301 45 45 LEU CA C 57.606 0.3 1 302 45 45 LEU CB C 41.170 0.3 1 303 45 45 LEU N N 123.425 0.3 1 304 46 46 TRP H H 8.043 0.020 1 305 46 46 TRP HA H 4.655 0.020 1 306 46 46 TRP HB2 H 3.450 0.020 2 307 46 46 TRP HB3 H 3.320 0.020 2 308 46 46 TRP HE1 H 10.398 0.020 1 309 46 46 TRP C C 177.838 0.3 1 310 46 46 TRP CA C 58.907 0.3 1 311 46 46 TRP CB C 29.219 0.3 1 312 46 46 TRP N N 118.572 0.3 1 313 46 46 TRP NE1 N 130.537 0.3 1 314 47 47 ASN H H 8.174 0.020 1 315 47 47 ASN HA H 4.626 0.020 1 316 47 47 ASN HB2 H 2.879 0.020 2 317 47 47 ASN HB3 H 2.945 0.020 2 318 47 47 ASN HD21 H 7.716 0.020 1 319 47 47 ASN HD22 H 7.100 0.020 1 320 47 47 ASN C C 176.904 0.3 1 321 47 47 ASN CA C 55.045 0.3 1 322 47 47 ASN CB C 38.563 0.3 1 323 47 47 ASN N N 116.564 0.3 1 324 47 47 ASN ND2 N 113.344 0.3 1 325 48 48 TRP H H 8.145 0.020 1 326 48 48 TRP HA H 4.367 0.020 1 327 48 48 TRP HB3 H 3.380 0.020 1 328 48 48 TRP HE1 H 10.531 0.020 1 329 48 48 TRP CA C 59.517 0.3 1 330 48 48 TRP CB C 28.893 0.3 1 331 48 48 TRP N N 121.421 0.3 1 332 48 48 TRP NE1 N 130.993 0.3 1 333 49 49 PHE H H 8.036 0.020 1 334 49 49 PHE HA H 4.252 0.020 1 335 49 49 PHE HB2 H 3.042 0.020 2 336 49 49 PHE HB3 H 3.177 0.020 2 337 49 49 PHE C C 175.565 0.3 1 338 49 49 PHE CA C 58.887 0.3 1 339 49 49 PHE CB C 38.671 0.3 1 340 49 49 PHE N N 118.299 0.3 1 341 50 50 ASN H H 7.795 0.020 1 342 50 50 ASN HA H 4.626 0.020 1 343 50 50 ASN HB2 H 2.655 0.020 2 344 50 50 ASN HB3 H 2.888 0.020 2 345 50 50 ASN C C 176.439 0.3 1 346 50 50 ASN CA C 53.215 0.3 1 347 50 50 ASN CB C 38.128 0.3 1 348 50 50 ASN N N 118.836 0.3 1 349 51 51 ILE H H 8.147 0.020 1 350 51 51 ILE HA H 3.791 0.020 1 351 51 51 ILE HB H 1.720 0.020 1 352 51 51 ILE HG12 H 1.215 0.020 2 353 51 51 ILE HG13 H 1.452 0.020 2 354 51 51 ILE HG2 H 0.766 0.020 1 355 51 51 ILE C C 177.202 0.3 1 356 51 51 ILE CA C 63.102 0.3 1 357 51 51 ILE CB C 37.367 0.3 1 358 51 51 ILE N N 120.218 0.3 1 359 52 52 THR H H 8.009 0.020 1 360 52 52 THR HA H 4.031 0.020 1 361 52 52 THR C C 176.095 0.3 1 362 52 52 THR CA C 65.148 0.3 1 363 52 52 THR CB C 68.277 0.3 1 364 52 52 THR CG2 C 22.227 0.3 1 365 52 52 THR N N 115.352 0.3 1 366 53 53 ASN H H 7.972 0.020 1 367 53 53 ASN HA H 4.636 0.020 1 368 53 53 ASN HB2 H 2.765 0.020 1 369 53 53 ASN HB3 H 2.765 0.020 1 370 53 53 ASN HD21 H 7.633 0.020 1 371 53 53 ASN HD22 H 6.860 0.020 1 372 53 53 ASN C C 176.530 0.3 1 373 53 53 ASN CA C 54.457 0.3 1 374 53 53 ASN CB C 37.802 0.3 1 375 53 53 ASN N N 119.874 0.3 1 376 53 53 ASN ND2 N 112.731 0.3 1 377 54 54 TRP H H 7.897 0.020 1 378 54 54 TRP HA H 4.655 0.020 1 379 54 54 TRP HB3 H 3.349 0.020 1 380 54 54 TRP HE1 H 10.353 0.020 1 381 54 54 TRP CA C 58.643 0.3 1 382 54 54 TRP CB C 29.165 0.3 1 383 54 54 TRP N N 120.192 0.3 1 384 54 54 TRP NE1 N 130.290 0.3 1 385 55 55 LEU H H 7.931 0.020 1 386 55 55 LEU HA H 4.088 0.020 1 387 55 55 LEU HB2 H 1.444 0.020 2 388 55 55 LEU HB3 H 1.684 0.020 2 389 55 55 LEU HD1 H 0.770 0.020 1 390 55 55 LEU HD2 H 0.856 0.020 1 391 55 55 LEU C C 177.975 0.3 1 392 55 55 LEU CA C 56.470 0.3 1 393 55 55 LEU CB C 40.898 0.3 1 394 55 55 LEU N N 118.354 0.3 1 395 56 56 TRP H H 7.665 0.020 1 396 56 56 TRP HA H 4.367 0.020 1 397 56 56 TRP HB2 H 3.234 0.020 2 398 56 56 TRP HB3 H 3.344 0.020 2 399 56 56 TRP HE1 H 10.301 0.020 1 400 56 56 TRP C C 176.863 0.3 1 401 56 56 TRP CA C 59.070 0.3 1 402 56 56 TRP CB C 28.839 0.3 1 403 56 56 TRP N N 118.335 0.3 1 404 56 56 TRP NE1 N 130.740 0.3 1 405 57 57 TYR H H 7.578 0.020 1 406 57 57 TYR HA H 4.172 0.020 1 407 57 57 TYR HB2 H 3.062 0.020 2 408 57 57 TYR HB3 H 2.957 0.020 2 409 57 57 TYR C C 176.085 0.3 1 410 57 57 TYR CA C 59.865 0.3 1 411 57 57 TYR CB C 38.563 0.3 1 412 57 57 TYR N N 116.808 0.3 1 413 58 58 ILE H H 7.586 0.020 1 414 58 58 ILE HA H 4.265 0.020 1 415 58 58 ILE HB H 2.061 0.020 1 416 58 58 ILE HG12 H 1.325 0.020 2 417 58 58 ILE HG13 H 1.566 0.020 2 418 58 58 ILE HG2 H 0.905 0.020 1 419 58 58 ILE HD1 H 0.864 0.020 1 420 58 58 ILE C C 174.782 0.3 1 421 58 58 ILE CA C 60.940 0.3 1 422 58 58 ILE CB C 38.182 0.3 1 423 58 58 ILE N N 115.526 0.3 1 424 59 59 LYS H H 7.481 0.020 1 425 59 59 LYS HA H 4.152 0.020 1 426 59 59 LYS HB2 H 1.749 0.020 2 427 59 59 LYS HB3 H 1.819 0.020 2 428 59 59 LYS HG2 H 1.451 0.020 1 429 59 59 LYS HG3 H 1.451 0.020 1 430 59 59 LYS HD2 H 1.684 0.020 1 431 59 59 LYS HD3 H 1.684 0.020 1 432 59 59 LYS HE2 H 2.957 0.020 1 433 59 59 LYS HE3 H 2.957 0.020 1 434 59 59 LYS CA C 57.710 0.3 1 435 59 59 LYS CB C 33.022 0.3 1 436 59 59 LYS CG C 25.178 0.3 1 437 59 59 LYS CD C 29.589 0.3 1 438 59 59 LYS CE C 42.207 0.3 1 439 59 59 LYS N N 127.736 0.3 1 stop_ save_