data_15513 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Resonance Assignemnt of HIV-1 VpU cytoplasmic domain ; _BMRB_accession_number 15513 _BMRB_flat_file_name bmr15513.str _Entry_type original _Submission_date 2007-10-09 _Accession_date 2007-10-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'HIV-1 (strain HV1S1) VpU(39-81)' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wittlich Marc . . 2 Koenig Bernd W. . 3 Willbold Dieter . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 249 "13C chemical shifts" 185 "15N chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-29 original author . stop_ _Original_release_date 2008-07-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural consequences of phosphorylation of two serine residues in the cytoplasmic domain of HIV-1 VpU' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18186541 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wittlich Marc . . 2 Koenig Bernd W. . 3 Willbold Dieter . . stop_ _Journal_abbreviation 'J. Pept. Sci.' _Journal_volume 14 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 804 _Page_last 810 _Year 2008 _Details . loop_ _Keyword CD CD4 HIV-1 NMR VpU stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'VpU polypeptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'VpU polypeptide' $VpUcyt stop_ _System_molecular_weight 5009.3 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_VpUcyt _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common VpUcyt _Molecular_mass 5009.3 _Mol_thiol_state 'not present' loop_ _Biological_function 'CD4 downregulation' 'ion channel activity' 'virion budding' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 45 _Mol_residue_sequence ; GSIDRLIDRITERAEDSGNE SEGDQEELSALVERGHLAPW DVDDL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 37 GLY 2 38 SER 3 39 ILE 4 40 ASP 5 41 ARG 6 42 LEU 7 43 ILE 8 44 ASP 9 45 ARG 10 46 ILE 11 47 THR 12 48 GLU 13 49 ARG 14 50 ALA 15 51 GLU 16 52 ASP 17 53 SER 18 54 GLY 19 55 ASN 20 56 GLU 21 57 SER 22 58 GLU 23 59 GLY 24 60 ASP 25 61 GLN 26 62 GLU 27 63 GLU 28 64 LEU 29 65 SER 30 66 ALA 31 67 LEU 32 68 VAL 33 69 GLU 34 70 ARG 35 71 GLY 36 72 HIS 37 73 LEU 38 74 ALA 39 75 PRO 40 76 TRP 41 77 ASP 42 78 VAL 43 79 ASP 44 80 ASP 45 81 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1VPU "Nmr Solution Structure Of The Hiv-1 Vpu Cytoplasmic Domain, 9 Structures" 97.78 45 97.73 97.73 7.59e-20 PDB 2K7Y "Solution Fold Of Hiv-1 Virus Protein U Cytoplasmic Domain In The Presence Of Dpc Micelles" 100.00 45 100.00 100.00 2.87e-21 PDB 4P6Z "Crystal Structure Of The Human Bst2 Cytoplasmic Domain And The Hiv-1 Vpu Cytoplasmic Domain Bound To The Clathrin Adaptor Prote" 97.78 63 97.73 97.73 5.19e-20 GB AAA45071 "vpu [Human immunodeficiency virus 1]" 97.78 81 97.73 97.73 6.58e-20 GB AEL00701 "vpu protein [Simian-Human immunodeficiency virus]" 97.78 81 97.73 97.73 6.58e-20 GB AEL00706 "vpu protein [Simian-Human immunodeficiency virus]" 97.78 81 97.73 97.73 6.58e-20 GB AEL00711 "vpu protein [Simian-Human immunodeficiency virus]" 97.78 81 97.73 97.73 6.58e-20 GB AEL00716 "vpu protein [Simian-Human immunodeficiency virus]" 97.78 81 97.73 97.73 6.58e-20 SP P19554 "RecName: Full=Protein Vpu; AltName: Full=U ORF protein; AltName: Full=Viral protein U" 97.78 81 97.73 97.73 6.58e-20 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 $VpUcyt HIV 11676 Viruses . Lentivirus HIV HV1S1 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 $VpUcyt 'recombinant technology' . Escherichia coli BL21 pGEX-2T 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 $VpUcyt 1 mM '[U-100% 13C; U-100% 15N]' DPC 100 mM '[U-100% 2H]' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.02 '% w/v' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4a.5 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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' 100 . mM pH 6.2 . pH pressure 1 . atm temperature 303 . 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 . . . 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D C(CO)NH' '3D HNCACB' '3D HN(CO)CA' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HNHA' '3D HCCH-COSY' '3D HCCH-TOCSY' 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 'VpU polypeptide' _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 37 1 GLY HA2 H 4.18 0.02 2 2 37 1 GLY HA3 H 4.06 0.02 2 3 37 1 GLY C C 173.6 0.3 1 4 37 1 GLY CA C 45.3 0.3 1 5 38 2 SER H H 9.29 0.02 1 6 38 2 SER HA H 4.34 0.02 1 7 38 2 SER HB2 H 3.95 0.02 1 8 38 2 SER HB3 H 3.95 0.02 1 9 38 2 SER C C 178.0 0.3 1 10 38 2 SER CA C 63.9 0.3 1 11 38 2 SER CB C 65.2 0.3 1 12 38 2 SER N N 118.4 0.3 1 13 39 3 ILE H H 8.91 0.02 1 14 39 3 ILE HA H 4.00 0.02 1 15 39 3 ILE HB H 2.10 0.02 1 16 39 3 ILE HD1 H 0.97 0.02 1 17 39 3 ILE HG12 H 1.70 0.02 2 18 39 3 ILE HG13 H 1.36 0.02 2 19 39 3 ILE HG2 H 1.01 0.02 1 20 39 3 ILE C C 178.9 0.3 1 21 39 3 ILE CA C 65.5 0.3 1 22 39 3 ILE CB C 39.0 0.3 1 23 39 3 ILE CD1 C 14.8 0.3 1 24 39 3 ILE CG1 C 30.9 0.3 1 25 39 3 ILE CG2 C 19.8 0.3 1 26 39 3 ILE N N 120.3 0.3 1 27 40 4 ASP H H 7.91 0.02 1 28 40 4 ASP HA H 4.34 0.02 1 29 40 4 ASP HB2 H 2.79 0.02 2 30 40 4 ASP HB3 H 2.79 0.02 2 31 40 4 ASP C C 179.9 0.3 1 32 40 4 ASP CA C 59.1 0.3 1 33 40 4 ASP CB C 42.3 0.3 1 34 40 4 ASP N N 119.5 0.3 1 35 41 5 ARG H H 7.88 0.02 1 36 41 5 ARG HA H 4.28 0.02 1 37 41 5 ARG HB2 H 2.05 0.02 2 38 41 5 ARG HB3 H 2.00 0.02 2 39 41 5 ARG HD2 H 3.34 0.02 1 40 41 5 ARG HD3 H 3.34 0.02 1 41 41 5 ARG HE H 7.45 0.02 1 42 41 5 ARG HG2 H 1.90 0.02 2 43 41 5 ARG HG3 H 1.80 0.02 2 44 41 5 ARG C C 180.8 0.3 1 45 41 5 ARG CA C 60.4 0.3 1 46 41 5 ARG CB C 32.2 0.3 1 47 41 5 ARG CD C 45.2 0.3 1 48 41 5 ARG CG C 29.2 0.3 1 49 41 5 ARG N N 117.5 0.3 1 50 41 5 ARG NE N 109.2 0.3 1 51 42 6 LEU H H 7.95 0.02 1 52 42 6 LEU HA H 4.19 0.02 1 53 42 6 LEU HB2 H 1.98 0.02 2 54 42 6 LEU HB3 H 1.87 0.02 2 55 42 6 LEU HD1 H 1.04 0.02 1 56 42 6 LEU HD2 H 1.04 0.02 1 57 42 6 LEU HG H 1.80 0.02 1 58 42 6 LEU C C 180.2 0.3 1 59 42 6 LEU CA C 59.9 0.3 1 60 42 6 LEU CB C 43.7 0.3 1 61 42 6 LEU CD1 C 26.5 0.3 1 62 42 6 LEU CD2 C 26.5 0.3 1 63 42 6 LEU CG C 29.2 0.3 1 64 42 6 LEU N N 120.7 0.3 1 65 43 7 ILE H H 8.27 0.02 1 66 43 7 ILE HA H 3.71 0.02 1 67 43 7 ILE HB H 2.12 0.02 1 68 43 7 ILE HD1 H 0.95 0.02 1 69 43 7 ILE HG12 H 1.87 0.02 2 70 43 7 ILE HG13 H 1.20 0.02 2 71 43 7 ILE HG2 H 1.02 0.02 1 72 43 7 ILE C C 180.9 0.3 1 73 43 7 ILE CA C 67.0 0.3 1 74 43 7 ILE CB C 39.4 0.3 1 75 43 7 ILE CD1 C 15.1 0.3 1 76 43 7 ILE CG1 C 31.3 0.3 1 77 43 7 ILE CG2 C 19.8 0.3 1 78 43 7 ILE N N 118.3 0.3 1 79 44 8 ASP H H 8.34 0.02 1 80 44 8 ASP HA H 4.48 0.02 1 81 44 8 ASP HB2 H 2.92 0.02 2 82 44 8 ASP HB3 H 2.79 0.02 2 83 44 8 ASP C C 179.9 0.3 1 84 44 8 ASP CA C 59.1 0.3 1 85 44 8 ASP CB C 42.2 0.3 1 86 44 8 ASP N N 121.4 0.3 1 87 45 9 ARG H H 7.85 0.02 1 88 45 9 ARG HA H 4.31 0.02 1 89 45 9 ARG HB2 H 2.13 0.02 2 90 45 9 ARG HB3 H 2.12 0.02 2 91 45 9 ARG HD2 H 3.39 0.02 2 92 45 9 ARG HD3 H 3.28 0.02 2 93 45 9 ARG HE H 7.73 0.02 1 94 45 9 ARG HG2 H 1.87 0.02 2 95 45 9 ARG HG3 H 1.87 0.02 2 96 45 9 ARG C C 180.4 0.3 1 97 45 9 ARG CA C 59.8 0.3 1 98 45 9 ARG CB C 32.1 0.3 1 99 45 9 ARG CD C 44.9 0.3 1 100 45 9 ARG CG C 29.2 0.3 1 101 45 9 ARG N N 117.7 0.3 1 102 45 9 ARG NE N 109.0 0.3 1 103 46 10 ILE H H 8.12 0.02 1 104 46 10 ILE HA H 4.06 0.02 1 105 46 10 ILE HB H 2.13 0.02 1 106 46 10 ILE HD1 H 0.93 0.02 1 107 46 10 ILE HG12 H 1.84 0.02 2 108 46 10 ILE HG13 H 1.34 0.02 2 109 46 10 ILE HG2 H 1.03 0.02 1 110 46 10 ILE C C 178.5 0.3 1 111 46 10 ILE CA C 65.7 0.3 1 112 46 10 ILE CB C 40.3 0.3 1 113 46 10 ILE CD1 C 15.8 0.3 1 114 46 10 ILE CG1 C 30.6 0.3 1 115 46 10 ILE CG2 C 19.8 0.3 1 116 46 10 ILE N N 116.4 0.3 1 117 47 11 THR H H 8.05 0.02 1 118 47 11 THR HA H 4.31 0.02 1 119 47 11 THR HB H 4.43 0.02 1 120 47 11 THR HG2 H 1.35 0.02 1 121 47 11 THR C C 177.1 0.3 1 122 47 11 THR CA C 65.4 0.3 1 123 47 11 THR CB C 71.6 0.3 1 124 47 11 THR CG2 C 23.8 0.3 1 125 47 11 THR N N 110.8 0.3 1 126 48 12 GLU H H 8.04 0.02 1 127 48 12 GLU HA H 4.28 0.02 1 128 48 12 GLU HB2 H 2.20 0.02 2 129 48 12 GLU HB3 H 2.19 0.02 2 130 48 12 GLU HG2 H 2.39 0.02 2 131 48 12 GLU HG3 H 2.39 0.02 2 132 48 12 GLU C C 178.7 0.3 1 133 48 12 GLU CA C 59.0 0.3 1 134 48 12 GLU CB C 31.2 0.3 1 135 48 12 GLU CG C 37.8 0.3 1 136 48 12 GLU N N 121.7 0.3 1 137 49 13 ARG H H 8.25 0.02 1 138 49 13 ARG HA H 4.41 0.02 1 139 49 13 ARG HB2 H 1.98 0.02 2 140 49 13 ARG HB3 H 1.94 0.02 2 141 49 13 ARG HD2 H 3.31 0.02 2 142 49 13 ARG HD3 H 3.30 0.02 2 143 49 13 ARG HE H 7.57 0.02 1 144 49 13 ARG HG2 H 1.78 0.02 2 145 49 13 ARG HG3 H 1.78 0.02 2 146 49 13 ARG C C 178.4 0.3 1 147 49 13 ARG CA C 58.2 0.3 1 148 49 13 ARG CB C 32.6 0.3 1 149 49 13 ARG CD C 45.1 0.3 1 150 49 13 ARG CG C 29.2 0.3 1 151 49 13 ARG N N 121.3 0.3 1 152 49 13 ARG NE N 109.5 0.3 1 153 50 14 ALA H H 8.46 0.02 1 154 50 14 ALA HA H 4.38 0.02 1 155 50 14 ALA HB H 1.51 0.02 1 156 50 14 ALA C C 179.9 0.3 1 157 50 14 ALA CA C 54.7 0.3 1 158 50 14 ALA CB C 21.2 0.3 1 159 50 14 ALA N N 124.8 0.3 1 160 51 15 GLU H H 8.44 0.02 1 161 51 15 GLU HA H 4.33 0.02 1 162 51 15 GLU HB2 H 2.16 0.02 2 163 51 15 GLU HB3 H 2.05 0.02 2 164 51 15 GLU HG2 H 2.40 0.02 2 165 51 15 GLU HG3 H 2.40 0.02 2 166 51 15 GLU C C 178.4 0.3 1 167 51 15 GLU CA C 58.6 0.3 1 168 51 15 GLU CB C 31.9 0.3 1 169 51 15 GLU CG C 37.8 0.3 1 170 51 15 GLU N N 119.6 0.3 1 171 52 16 ASP H H 8.39 0.02 1 172 52 16 ASP HA H 4.74 0.02 1 173 52 16 ASP HB2 H 2.83 0.02 2 174 52 16 ASP HB3 H 2.77 0.02 2 175 52 16 ASP C C 178.5 0.3 1 176 52 16 ASP CA C 56.1 0.3 1 177 52 16 ASP CB C 43.1 0.3 1 178 52 16 ASP N N 121.3 0.3 1 179 53 17 SER H H 8.40 0.02 1 180 53 17 SER HA H 4.51 0.02 1 181 53 17 SER HB2 H 4.02 0.02 2 182 53 17 SER HB3 H 3.97 0.02 2 183 53 17 SER C C 177.4 0.3 1 184 53 17 SER CA C 60.7 0.3 1 185 53 17 SER CB C 65.7 0.3 1 186 53 17 SER N N 116.8 0.3 1 187 54 18 GLY H H 8.62 0.02 1 188 54 18 GLY HA2 H 4.07 0.02 2 189 54 18 GLY HA3 H 4.07 0.02 2 190 54 18 GLY C C 176.2 0.3 1 191 54 18 GLY CA C 47.3 0.3 1 192 54 18 GLY N N 110.7 0.3 1 193 55 19 ASN H H 8.37 0.02 1 194 55 19 ASN HA H 4.84 0.02 1 195 55 19 ASN HB2 H 2.92 0.02 2 196 55 19 ASN HB3 H 2.83 0.02 2 197 55 19 ASN HD21 H 7.70 0.02 1 198 55 19 ASN HD22 H 6.99 0.02 1 199 55 19 ASN C C 177.5 0.3 1 200 55 19 ASN CA C 55.1 0.3 1 201 55 19 ASN CB C 41.0 0.3 1 202 55 19 ASN CG C 179.2 0.3 1 203 55 19 ASN N N 118.6 0.3 1 204 55 19 ASN ND2 N 112.9 0.3 1 205 56 20 GLU H H 8.66 0.02 1 206 56 20 GLU HA H 4.39 0.02 1 207 56 20 GLU HB2 H 2.18 0.02 2 208 56 20 GLU HB3 H 2.06 0.02 2 209 56 20 GLU HG2 H 2.38 0.02 1 210 56 20 GLU HG3 H 2.38 0.02 1 211 56 20 GLU C C 178.7 0.3 1 212 56 20 GLU CA C 58.8 0.3 1 213 56 20 GLU CB C 32.0 0.3 1 214 56 20 GLU CG C 37.9 0.3 1 215 56 20 GLU N N 121.5 0.3 1 216 57 21 SER H H 8.45 0.02 1 217 57 21 SER HA H 4.55 0.02 1 218 57 21 SER HB2 H 3.96 0.02 1 219 57 21 SER HB3 H 3.96 0.02 1 220 57 21 SER C C 176.7 0.3 1 221 57 21 SER CA C 60.2 0.3 1 222 57 21 SER CB C 65.7 0.3 1 223 57 21 SER N N 116.5 0.3 1 224 58 22 GLU H H 8.53 0.02 1 225 58 22 GLU HA H 4.40 0.02 1 226 58 22 GLU HB2 H 2.15 0.02 2 227 58 22 GLU HB3 H 2.05 0.02 2 228 58 22 GLU HG2 H 2.37 0.02 2 229 58 22 GLU HG3 H 2.36 0.02 2 230 58 22 GLU C C 179.1 0.3 1 231 58 22 GLU CA C 58.9 0.3 1 232 58 22 GLU CB C 32.1 0.3 1 233 58 22 GLU CG C 38.2 0.3 1 234 58 22 GLU N N 122.9 0.3 1 235 59 23 GLY H H 8.45 0.02 1 236 59 23 GLY HA2 H 4.06 0.02 1 237 59 23 GLY HA3 H 4.06 0.02 1 238 59 23 GLY C C 176.0 0.3 1 239 59 23 GLY CA C 47.3 0.3 1 240 59 23 GLY N N 109.5 0.3 1 241 60 24 ASP H H 8.35 0.02 1 242 60 24 ASP HA H 4.69 0.02 1 243 60 24 ASP HB2 H 2.78 0.02 2 244 60 24 ASP HB3 H 2.70 0.02 2 245 60 24 ASP C C 178.6 0.3 1 246 60 24 ASP CA C 56.1 0.3 1 247 60 24 ASP CB C 43.0 0.3 1 248 60 24 ASP N N 120.5 0.3 1 249 61 25 GLN H H 8.50 0.02 1 250 61 25 GLN HA H 4.38 0.02 1 251 61 25 GLN HB2 H 2.23 0.02 2 252 61 25 GLN HB3 H 2.11 0.02 2 253 61 25 GLN HE21 H 7.63 0.02 1 254 61 25 GLN HE22 H 6.90 0.02 1 255 61 25 GLN HG2 H 2.46 0.02 2 256 61 25 GLN HG3 H 2.46 0.02 2 257 61 25 GLN C C 178.4 0.3 1 258 61 25 GLN CA C 58.3 0.3 1 259 61 25 GLN CB C 31.1 0.3 1 260 61 25 GLN CD C 182.5 0.3 1 261 61 25 GLN CG C 35.8 0.3 1 262 61 25 GLN N N 120.3 0.3 1 263 61 25 GLN NE2 N 112.4 0.3 1 264 62 26 GLU H H 8.55 0.02 1 265 62 26 GLU HA H 4.33 0.02 1 266 62 26 GLU HB2 H 2.16 0.02 2 267 62 26 GLU HB3 H 2.08 0.02 2 268 62 26 GLU HG2 H 2.39 0.02 2 269 62 26 GLU HG3 H 2.38 0.02 2 270 62 26 GLU C C 178.9 0.3 1 271 62 26 GLU CA C 59.1 0.3 1 272 62 26 GLU CB C 31.9 0.3 1 273 62 26 GLU CG C 37.9 0.3 1 274 62 26 GLU N N 122.0 0.3 1 275 63 27 GLU H H 8.55 0.02 1 276 63 27 GLU HA H 4.33 0.02 1 277 63 27 GLU HB2 H 2.12 0.02 2 278 63 27 GLU HB3 H 2.05 0.02 2 279 63 27 GLU HG2 H 2.36 0.02 2 280 63 27 GLU HG3 H 2.35 0.02 2 281 63 27 GLU C C 179.3 0.3 1 282 63 27 GLU CA C 58.5 0.3 1 283 63 27 GLU CB C 32.1 0.3 1 284 63 27 GLU CG C 38.2 0.3 1 285 63 27 GLU N N 121.9 0.3 1 286 64 28 LEU H H 8.53 0.02 1 287 64 28 LEU HA H 4.36 0.02 1 288 64 28 LEU HB2 H 1.84 0.02 2 289 64 28 LEU HB3 H 1.72 0.02 2 290 64 28 LEU HD1 H 1.02 0.02 1 291 64 28 LEU HD2 H 0.96 0.02 1 292 64 28 LEU HG H 1.81 0.02 1 293 64 28 LEU C C 180.2 0.3 1 294 64 28 LEU CA C 58.8 0.3 1 295 64 28 LEU CB C 43.9 0.3 1 296 64 28 LEU CD1 C 27.0 0.3 1 297 64 28 LEU CD2 C 25.9 0.3 1 298 64 28 LEU CG C 29.2 0.3 1 299 64 28 LEU N N 122.7 0.3 1 300 65 29 SER H H 8.43 0.02 1 301 65 29 SER HA H 4.32 0.02 1 302 65 29 SER HB2 H 4.01 0.02 2 303 65 29 SER HB3 H 3.98 0.02 2 304 65 29 SER C C 177.3 0.3 1 305 65 29 SER CA C 62.3 0.3 1 306 65 29 SER CB C 64.8 0.3 1 307 65 29 SER N N 114.8 0.3 1 308 66 30 ALA H H 8.08 0.02 1 309 66 30 ALA HA H 4.37 0.02 1 310 66 30 ALA HB H 1.55 0.02 1 311 66 30 ALA C C 180.6 0.3 1 312 66 30 ALA CA C 55.6 0.3 1 313 66 30 ALA CB C 20.7 0.3 1 314 66 30 ALA N N 124.6 0.3 1 315 67 31 LEU H H 8.05 0.02 1 316 67 31 LEU HA H 4.27 0.02 1 317 67 31 LEU HB2 H 1.91 0.02 2 318 67 31 LEU HB3 H 1.72 0.02 2 319 67 31 LEU HD1 H 1.02 0.02 1 320 67 31 LEU HD2 H 0.97 0.02 1 321 67 31 LEU HG H 1.82 0.02 1 322 67 31 LEU C C 179.9 0.3 1 323 67 31 LEU CA C 58.8 0.3 1 324 67 31 LEU CB C 44.2 0.3 1 325 67 31 LEU CD1 C 27.0 0.3 1 326 67 31 LEU CD2 C 25.9 0.3 1 327 67 31 LEU CG C 29.1 0.3 1 328 67 31 LEU N N 119.5 0.3 1 329 68 32 VAL H H 7.87 0.02 1 330 68 32 VAL HA H 4.04 0.02 1 331 68 32 VAL HB H 2.25 0.02 1 332 68 32 VAL HG1 H 1.03 0.02 1 333 68 32 VAL HG2 H 1.08 0.02 1 334 68 32 VAL C C 178.6 0.3 1 335 68 32 VAL CA C 65.6 0.3 1 336 68 32 VAL CB C 34.3 0.3 1 337 68 32 VAL CG1 C 23.4 0.3 1 338 68 32 VAL CG2 C 23.5 0.3 1 339 68 32 VAL N N 117.9 0.3 1 340 69 33 GLU H H 8.27 0.02 1 341 69 33 GLU HA H 4.31 0.02 1 342 69 33 GLU HB2 H 2.14 0.02 2 343 69 33 GLU HB3 H 2.06 0.02 2 344 69 33 GLU HG2 H 2.38 0.02 2 345 69 33 GLU HG3 H 2.35 0.02 2 346 69 33 GLU C C 179.1 0.3 1 347 69 33 GLU CA C 59.1 0.3 1 348 69 33 GLU CB C 32.1 0.3 1 349 69 33 GLU CG C 38.0 0.3 1 350 69 33 GLU N N 122.4 0.3 1 351 70 34 ARG H H 8.31 0.02 1 352 70 34 ARG HA H 4.33 0.02 1 353 70 34 ARG HB2 H 1.98 0.02 2 354 70 34 ARG HB3 H 1.94 0.02 2 355 70 34 ARG HD2 H 3.28 0.02 2 356 70 34 ARG HD3 H 3.27 0.02 2 357 70 34 ARG HE H 7.58 0.02 1 358 70 34 ARG HG2 H 1.77 0.02 2 359 70 34 ARG HG3 H 1.77 0.02 2 360 70 34 ARG C C 179.2 0.3 1 361 70 34 ARG CA C 58.9 0.3 1 362 70 34 ARG CB C 32.6 0.3 1 363 70 34 ARG CD C 45.2 0.3 1 364 70 34 ARG CG C 29.2 0.3 1 365 70 34 ARG N N 120.6 0.3 1 366 70 34 ARG NE N 109.1 0.3 1 367 71 35 GLY H H 8.39 0.02 1 368 71 35 GLY HA2 H 3.96 0.02 2 369 71 35 GLY HA3 H 3.94 0.02 2 370 71 35 GLY C C 175.8 0.3 1 371 71 35 GLY CA C 47.5 0.3 1 372 71 35 GLY N N 108.0 0.3 1 373 72 36 HIS H H 8.26 0.02 1 374 72 36 HIS HA H 4.72 0.02 1 375 72 36 HIS HB2 H 3.38 0.02 2 376 72 36 HIS HB3 H 3.27 0.02 2 377 72 36 HIS HD2 H 7.33 0.02 1 378 72 36 HIS HE1 H 8.61 0.02 1 379 72 36 HIS C C 176.4 0.3 1 380 72 36 HIS CA C 57.4 0.3 1 381 72 36 HIS CB C 30.9 0.3 1 382 72 36 HIS CD2 C 122.1 0.3 1 383 72 36 HIS CE1 C 138.6 0.3 1 384 72 36 HIS N N 117.4 0.3 1 385 73 37 LEU H H 8.30 0.02 1 386 73 37 LEU HA H 4.38 0.02 1 387 73 37 LEU HB2 H 1.71 0.02 2 388 73 37 LEU HB3 H 1.63 0.02 2 389 73 37 LEU HD1 H 0.99 0.02 1 390 73 37 LEU HD2 H 0.93 0.02 1 391 73 37 LEU HG H 1.67 0.02 1 392 73 37 LEU C C 178.2 0.3 1 393 73 37 LEU CA C 57.0 0.3 1 394 73 37 LEU CB C 44.7 0.3 1 395 73 37 LEU CD1 C 27.4 0.3 1 396 73 37 LEU CD2 C 25.6 0.3 1 397 73 37 LEU CG C 29.0 0.3 1 398 73 37 LEU N N 121.4 0.3 1 399 74 38 ALA H H 8.29 0.02 1 400 74 38 ALA HA H 4.35 0.02 1 401 74 38 ALA HB H 1.03 0.02 1 402 74 38 ALA CA C 52.2 0.3 1 403 74 38 ALA CB C 19.9 0.3 1 404 74 38 ALA N N 123.8 0.3 1 405 75 39 PRO HA H 4.39 0.02 1 406 75 39 PRO HB2 H 2.22 0.02 2 407 75 39 PRO HB3 H 1.83 0.02 2 408 75 39 PRO HD2 H 3.68 0.02 2 409 75 39 PRO HD3 H 3.24 0.02 2 410 75 39 PRO HG2 H 1.94 0.02 2 411 75 39 PRO HG3 H 1.85 0.02 2 412 75 39 PRO C C 178.1 0.3 1 413 75 39 PRO CA C 65.6 0.3 1 414 75 39 PRO CB C 33.4 0.3 1 415 75 39 PRO CD C 51.9 0.3 1 416 75 39 PRO CG C 29.3 0.3 1 417 76 40 TRP H H 7.34 0.02 1 418 76 40 TRP HA H 4.78 0.02 1 419 76 40 TRP HB2 H 3.38 0.02 2 420 76 40 TRP HB3 H 3.37 0.02 2 421 76 40 TRP HD1 H 7.33 0.02 1 422 76 40 TRP HE1 H 10.64 0.02 1 423 76 40 TRP HE3 H 7.67 0.02 1 424 76 40 TRP HH2 H 7.23 0.02 1 425 76 40 TRP HZ2 H 7.56 0.02 1 426 76 40 TRP HZ3 H 7.15 0.02 1 427 76 40 TRP C C 177.4 0.3 1 428 76 40 TRP CA C 58.7 0.3 1 429 76 40 TRP CB C 31.1 0.3 1 430 76 40 TRP CD1 C 129.2 0.3 1 431 76 40 TRP CE3 C 122.5 0.3 1 432 76 40 TRP CH2 C 126.2 0.3 1 433 76 40 TRP CZ2 C 116.9 0.3 1 434 76 40 TRP CZ3 C 123.7 0.3 1 435 76 40 TRP N N 116.1 0.3 1 436 76 40 TRP NE1 N 131.5 0.3 1 437 77 41 ASP H H 8.13 0.02 1 438 77 41 ASP HA H 4.78 0.02 1 439 77 41 ASP HB2 H 2.80 0.02 2 440 77 41 ASP HB3 H 2.61 0.02 2 441 77 41 ASP C C 178.1 0.3 1 442 77 41 ASP CA C 55.8 0.3 1 443 77 41 ASP CB C 43.3 0.3 1 444 77 41 ASP N N 121.9 0.3 1 445 78 42 VAL H H 8.05 0.02 1 446 78 42 VAL HA H 4.21 0.02 1 447 78 42 VAL HB H 2.24 0.02 1 448 78 42 VAL HG1 H 1.02 0.02 1 449 78 42 VAL HG2 H 1.02 0.02 1 450 78 42 VAL C C 177.9 0.3 1 451 78 42 VAL CA C 64.1 0.3 1 452 78 42 VAL CB C 34.7 0.3 1 453 78 42 VAL CG1 C 23.4 0.3 1 454 78 42 VAL CG2 C 22.2 0.3 1 455 78 42 VAL N N 118.7 0.3 1 456 79 43 ASP H H 8.42 0.02 1 457 79 43 ASP HA H 4.70 0.02 1 458 79 43 ASP HB2 H 2.78 0.02 2 459 79 43 ASP HB3 H 2.70 0.02 2 460 79 43 ASP C C 177.9 0.3 1 461 79 43 ASP CA C 56.5 0.3 1 462 79 43 ASP CB C 43.0 0.3 1 463 79 43 ASP N N 122.6 0.3 1 464 80 44 ASP H H 8.27 0.02 1 465 80 44 ASP HA H 4.72 0.02 1 466 80 44 ASP HB2 H 2.77 0.02 2 467 80 44 ASP HB3 H 2.70 0.02 2 468 80 44 ASP C C 177.2 0.3 1 469 80 44 ASP CA C 56.5 0.3 1 470 80 44 ASP CB C 43.1 0.3 1 471 80 44 ASP N N 120.4 0.3 1 472 81 45 LEU H H 7.75 0.02 1 473 81 45 LEU HA H 4.23 0.02 1 474 81 45 LEU HB2 H 1.72 0.02 2 475 81 45 LEU HB3 H 1.65 0.02 2 476 81 45 LEU HD1 H 0.99 0.02 1 477 81 45 LEU HD2 H 0.93 0.02 1 478 81 45 LEU HG H 1.72 0.02 1 479 81 45 LEU CA C 58.5 0.3 1 480 81 45 LEU CB C 45.3 0.3 1 481 81 45 LEU CD1 C 27.3 0.3 1 482 81 45 LEU CD2 C 25.6 0.3 1 483 81 45 LEU CG C 29.2 0.3 1 484 81 45 LEU N N 127.0 0.3 1 stop_ save_