data_16574 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HUMAN NEDD4 3RD WW DOMAIN COMPLEX WITH THE HUMAN T-CELL LEUKEMIA VIRUS 1 GAG-PRO POLIPROTEIN DERIVED PEPTIDE SDPQIPPPYVEP ; _BMRB_accession_number 16574 _BMRB_flat_file_name bmr16574.str _Entry_type original _Submission_date 2009-10-23 _Accession_date 2009-10-23 _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 Iglesias-Bexiga Manuel . . 2 Luque Irene . . 3 Macias Maria J. . 4 Blanco Francisco J. . 5 Cobos Eva S. . 6 Bonet Roman . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 355 "13C chemical shifts" 122 "15N chemical shifts" 46 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-06-19 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 16575 NEDD4-VP40 stop_ _Original_release_date 2015-06-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; HUMAN NEDD4 3RD WW DOMAIN COMPLEX WITH HUMAN T-CELL LEUKEMIA VIRUS GAP-PRO POLIPROTEIN DERIVED PEPTIDE ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Iglesias-Bexiga Manuel . . 2 Luque Irene . . 3 Macias 'Maria Jesus' . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NEDD4 3RD WW DOMAIN/HUMAN T-CELL LEUKEMIA VIRUS complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'NEDD4 3RD WW' $PROTEIN 'T-CELL LEUKEMIA VIRUS' $PEPTIDE 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_PROTEIN _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PROTEIN _Molecular_mass 4100.688 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 49 _Mol_residue_sequence ; GAMGPSEIEQGFLPKGWEVR HAPNGRPFFIDHNTKTTTWE DPRLKIPAH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ALA 3 3 MET 4 4 GLY 5 5 PRO 6 6 SER 7 7 GLU 8 8 ILE 9 9 GLU 10 10 GLN 11 11 GLY 12 12 PHE 13 13 LEU 14 14 PRO 15 15 LYS 16 16 GLY 17 17 TRP 18 18 GLU 19 19 VAL 20 20 ARG 21 21 HIS 22 22 ALA 23 23 PRO 24 24 ASN 25 25 GLY 26 26 ARG 27 27 PRO 28 28 PHE 29 29 PHE 30 30 ILE 31 31 ASP 32 32 HIS 33 33 ASN 34 34 THR 35 35 LYS 36 36 THR 37 37 THR 38 38 THR 39 39 TRP 40 40 GLU 41 41 ASP 42 42 PRO 43 43 ARG 44 44 LEU 45 45 LYS 46 46 ILE 47 47 PRO 48 48 ALA 49 49 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16575 NEDD4-WW3 100.00 49 100.00 100.00 2.25e-27 BMRB 18971 Nedd4_WW3*_domain 83.67 43 97.56 100.00 7.67e-21 PDB 2KPZ "Human Nedd4 3rd Ww Domain Complex With The Human T-Cell Leukemia Virus 1 Gag-Pro Poliprotein Derived Peptide Sdpqipppyvep" 100.00 49 100.00 100.00 2.25e-27 PDB 2KQ0 "Human Nedd4 3rd Ww Domain Complex With Ebola Zaire Virus Matrix Protein Vp40 Derived Peptide Ilptappeymea" 100.00 49 100.00 100.00 2.25e-27 PDB 2M3O "Structure And Dynamics Of A Human Nedd4 Ww Domain-enac Complex" 83.67 43 97.56 100.00 7.67e-21 PDB 4N7F "Crystal Structure Of 3rd Ww Domain Of Human Nedd4-1" 71.43 38 97.14 97.14 4.08e-16 REF XP_011758823 "PREDICTED: E3 ubiquitin-protein ligase NEDD4 [Macaca nemestrina]" 91.84 1335 100.00 100.00 1.58e-23 REF XP_012325247 "PREDICTED: E3 ubiquitin-protein ligase NEDD4 [Aotus nancymaae]" 91.84 890 97.78 97.78 6.84e-22 stop_ save_ save_PEPTIDE _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PEPTIDE _Molecular_mass 1039.193 _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence ; SDPQIPPPYVEP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 109 SER 2 110 ASP 3 111 PRO 4 112 GLN 5 113 ILE 6 114 PRO 7 115 PRO 8 116 PRO 9 117 TYR 10 118 VAL 11 119 GLU 12 120 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $PROTEIN Human 9606 Eukaryota Metazoa . . NEDD4 'E3 ubiquitin-protein ligase NEDD4' $PEPTIDE . . . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $PROTEIN 'recombinant technology' 'E. coli' . . 'E. Coli BL21' BL21(DE3) pETM11 $PEPTIDE 'obtained from a vendor' . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15Nsample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PROTEIN 1 mM '[U-100% 15N]' $PEPTIDE 3 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.02 v/v 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_15N13Csample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PROTEIN 1 mM '[U-100% 13C; U-100% 15N]' $PEPTIDE 3 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.02 v/v 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRPipe _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15Nsample save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $15Nsample save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $15Nsample save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $15N13Csample save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $15N13Csample save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $15N13Csample save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15Nsample save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $15N13Csample save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $15Nsample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.00 . pH pressure 1 . atm temperature 288 . 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $15Nsample $15N13Csample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'NEDD4 3RD WW' _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 5 5 PRO HA H 4.288 0.100 1 2 5 5 PRO HB2 H 2.162 0.100 1 3 5 5 PRO HB3 H 1.99475 0.100 1 4 5 5 PRO HD2 H 3.775 0.100 2 5 5 5 PRO HD3 H 3.54575 0.100 2 6 5 5 PRO HG2 H 1.911 0.100 2 7 5 5 PRO HG3 H 1.88725 0.100 2 8 5 5 PRO CA C 61.932 0.300 1 9 5 5 PRO CB C 29.847 0.300 1 10 5 5 PRO CD C 49.292 0.300 1 11 5 5 PRO CG C 24.986 0.300 1 12 6 6 SER H H 8.4615 0.100 1 13 6 6 SER HA H 4.35825 0.100 1 14 6 6 SER HB2 H 3.835 0.100 1 15 6 6 SER HB3 H 3.8135 0.100 1 16 6 6 SER CA C 57.070 0.300 1 17 6 6 SER CB C 61.932 0.300 1 18 6 6 SER N N 116.3945 0.300 1 19 7 7 GLU H H 8.3955 0.100 1 20 7 7 GLU HA H 4.177 0.100 1 21 7 7 GLU HB2 H 1.886 0.100 1 22 7 7 GLU HB3 H 1.895 0.100 1 23 7 7 GLU HG2 H 2.177 0.100 2 24 7 7 GLU HG3 H 2.0935 0.100 2 25 7 7 GLU N N 122.7715 0.300 1 26 8 8 ILE H H 8.034 0.100 1 27 8 8 ILE HA H 3.99975 0.100 1 28 8 8 ILE HB H 1.74125 0.100 1 29 8 8 ILE HD1 H 0.6975 0.100 1 30 8 8 ILE HG12 H 1.37025 0.100 2 31 8 8 ILE HG13 H 1.07925 0.100 2 32 8 8 ILE HG2 H 0.78425 0.100 1 33 8 8 ILE CA C 59.987 0.300 1 34 8 8 ILE CB C 36.653 0.300 1 35 8 8 ILE CD1 C 10.402 0.300 1 36 8 8 ILE CG1 C 25.958 0.300 1 37 8 8 ILE CG2 C 15.263 0.300 1 38 8 8 ILE N N 120.66 0.300 1 39 9 9 GLU H H 8.202 0.100 1 40 9 9 GLU HA H 4.1545 0.100 1 41 9 9 GLU HB2 H 1.918 0.100 1 42 9 9 GLU HB3 H 1.8855 0.100 1 43 9 9 GLU HG2 H 2.260 0.100 2 44 9 9 GLU HG3 H 2.1785 0.100 2 45 9 9 GLU N N 124.2855 0.300 1 46 10 10 GLN H H 8.20325 0.100 1 47 10 10 GLN HA H 4.15175 0.100 1 48 10 10 GLN HB2 H 2.01575 0.100 1 49 10 10 GLN HB3 H 1.85525 0.100 1 50 10 10 GLN HE21 H 7.1045 0.100 2 51 10 10 GLN HE22 H 7.179 0.100 2 52 10 10 GLN HG2 H 2.264 0.100 2 53 10 10 GLN HG3 H 2.21975 0.100 2 54 10 10 GLN CA C 54.154 0.300 1 55 10 10 GLN CB C 27.902 0.300 1 56 10 10 GLN CG C 33.736 0.300 1 57 10 10 GLN N N 120.6115 0.300 1 58 10 10 GLN NE2 N 112.7875 0.300 1 59 11 11 GLY H H 8.135 0.100 1 60 11 11 GLY HA2 H 3.765 0.100 2 61 11 11 GLY HA3 H 3.7525 0.100 2 62 11 11 GLY CA C 42.486 0.300 1 63 11 11 GLY N N 108.6245 0.300 1 64 12 12 PHE H H 8.00475 0.100 1 65 12 12 PHE HA H 4.53175 0.100 1 66 12 12 PHE HB2 H 3.15425 0.100 1 67 12 12 PHE HB3 H 2.88525 0.100 1 68 12 12 PHE HD2 H 7.251 0.100 3 69 12 12 PHE HE1 H 7.252 0.100 3 70 12 12 PHE HE2 H 7.252 0.100 3 71 12 12 PHE HZ H 7.203 0.100 1 72 12 12 PHE CA C 55.126 0.300 1 73 12 12 PHE CB C 36.653 0.300 1 74 12 12 PHE N N 119.3685 0.300 1 75 13 13 LEU H H 8.497 0.100 1 76 13 13 LEU HA H 4.13925 0.100 1 77 13 13 LEU HB2 H 1.609 0.100 1 78 13 13 LEU HB3 H 1.6275 0.100 1 79 13 13 LEU HD1 H 0.94225 0.100 2 80 13 13 LEU HD2 H 0.739125 0.100 2 81 13 13 LEU HG H 1.3625 0.100 1 82 13 13 LEU CA C 52.209 0.300 1 83 13 13 LEU CB C 39.570 0.300 1 84 13 13 LEU CD1 C 23.041 0.300 2 85 13 13 LEU CD2 C 19.152 0.300 2 86 13 13 LEU CG C 24.986 0.300 1 87 13 13 LEU N N 123.138 0.300 1 88 14 14 PRO HA H 4.401375 0.100 1 89 14 14 PRO HB2 H 2.308125 0.100 1 90 14 14 PRO HB3 H 1.886875 0.100 1 91 14 14 PRO HD2 H 3.1955 0.100 2 92 14 14 PRO HD3 H 2.596 0.100 2 93 14 14 PRO HG2 H 1.50375 0.100 2 94 14 14 PRO HG3 H 1.116 0.100 2 95 14 14 PRO CA C 59.015 0.300 1 96 14 14 PRO CB C 28.875 0.300 1 97 14 14 PRO CD C 47.348 0.300 1 98 14 14 PRO CG C 24.013 0.300 1 99 15 15 LYS H H 8.39825 0.100 1 100 15 15 LYS HA H 4.12675 0.100 1 101 15 15 LYS HB2 H 1.85075 0.100 1 102 15 15 LYS HB3 H 1.74275 0.100 1 103 15 15 LYS HD2 H 1.539 0.100 2 104 15 15 LYS HD3 H 1.5985 0.100 2 105 15 15 LYS HE3 H 2.9285 0.100 2 106 15 15 LYS HG2 H 1.502 0.100 2 107 15 15 LYS HG3 H 1.31175 0.100 2 108 15 15 LYS CA C 56.098 0.300 1 109 15 15 LYS CB C 29.847 0.300 1 110 15 15 LYS CD C 25.958 0.300 1 111 15 15 LYS CE C 39.570 0.300 1 112 15 15 LYS CG C 22.069 0.300 1 113 15 15 LYS N N 121.5125 0.300 1 114 16 16 GLY H H 9.1605 0.100 1 115 16 16 GLY HA2 H 4.234875 0.100 2 116 16 16 GLY HA3 H 3.8625 0.100 2 117 16 16 GLY CA C 43.459 0.300 1 118 16 16 GLY N N 114.419 0.300 1 119 17 17 TRP H H 7.7945 0.100 1 120 17 17 TRP HA H 6.167375 0.100 1 121 17 17 TRP HB2 H 3.269375 0.100 1 122 17 17 TRP HB3 H 3.074125 0.100 1 123 17 17 TRP HD1 H 6.95725 0.100 1 124 17 17 TRP HE1 H 10.03525 0.100 1 125 17 17 TRP HE3 H 7.64625 0.100 1 126 17 17 TRP HH2 H 7.181 0.100 1 127 17 17 TRP HZ2 H 7.527 0.100 1 128 17 17 TRP HZ3 H 6.766 0.100 1 129 17 17 TRP CA C 53.181 0.300 1 130 17 17 TRP CB C 29.847 0.300 1 131 17 17 TRP N N 117.687 0.300 1 132 17 17 TRP NE1 N 120.2705 0.300 1 133 18 18 GLU H H 9.279 0.100 1 134 18 18 GLU HA H 4.774 0.100 1 135 18 18 GLU HB2 H 2.025 0.100 1 136 18 18 GLU HB3 H 1.974625 0.100 1 137 18 18 GLU HG3 H 2.192875 0.100 2 138 18 18 GLU CA C 53.181 0.300 1 139 18 18 GLU CB C 33.736 0.300 1 140 18 18 GLU CG C 35.681 0.300 1 141 18 18 GLU N N 120.173 0.300 1 142 19 19 VAL H H 8.50775 0.100 1 143 19 19 VAL HA H 4.744625 0.100 1 144 19 19 VAL HB H 1.769375 0.100 1 145 19 19 VAL HG1 H 0.6015 0.100 2 146 19 19 VAL HG2 H 0.579875 0.100 2 147 19 19 VAL CA C 57.070 0.300 1 148 19 19 VAL CB C 32.764 0.300 1 149 19 19 VAL CG1 C 17.208 0.300 2 150 19 19 VAL CG2 C 20.124 0.300 2 151 19 19 VAL N N 121.961 0.100 1 152 20 20 ARG H H 7.9385 0.100 1 153 20 20 ARG HA H 4.263 0.100 1 154 20 20 ARG HB2 H 1.29975 0.100 1 155 20 20 ARG HB3 H 0.81425 0.100 1 156 20 20 ARG HD2 H 3.1275 0.100 2 157 20 20 ARG HD3 H 2.7815 0.100 2 158 20 20 ARG HE H 7.0635 0.100 1 159 20 20 ARG HG2 H 1.3055 0.100 2 160 20 20 ARG HG3 H 0.9585 0.100 2 161 20 20 ARG CA C 52.209 0.300 1 162 20 20 ARG CB C 32.764 0.300 1 163 20 20 ARG CD C 41.514 0.300 1 164 20 20 ARG CG C 24.986 0.300 1 165 20 20 ARG N N 127.6855 0.300 1 166 20 20 ARG NE N 112.899 0.300 1 167 21 21 HIS H H 8.2625 0.100 1 168 21 21 HIS HA H 5.029 0.100 1 169 21 21 HIS HB2 H 2.8195 0.100 1 170 21 21 HIS HB3 H 2.721 0.100 1 171 21 21 HIS HD2 H 6.8615 0.100 1 172 21 21 HIS HE1 H 6.869 0.100 1 173 21 21 HIS CA C 55.126 0.300 1 174 21 21 HIS CB C 29.847 0.300 1 175 21 21 HIS N N 116.3165 0.300 1 176 22 22 ALA H H 9.321 0.100 1 177 22 22 ALA HA H 4.5855 0.100 1 178 22 22 ALA HB H 1.851 0.100 1 179 22 22 ALA CA C 49.292 0.300 1 180 22 22 ALA CB C 14.291 0.300 1 181 22 22 ALA N N 127.666 0.300 1 182 23 23 PRO HA H 4.38375 0.100 1 183 23 23 PRO HB2 H 2.3865 0.100 1 184 23 23 PRO HB3 H 1.995 0.100 1 185 23 23 PRO HD3 H 3.81825 0.100 2 186 23 23 PRO HG2 H 2.0795 0.100 2 187 23 23 PRO HG3 H 1.9095 0.100 2 188 23 23 PRO CA C 63.876 0.300 1 189 23 23 PRO CB C 28.875 0.300 1 190 23 23 PRO CD C 48.320 0.300 1 191 23 23 PRO CG C 25.958 0.300 1 192 24 24 ASN H H 7.69575 0.100 1 193 24 24 ASN HA H 4.554 0.100 1 194 24 24 ASN HB2 H 3.17725 0.100 1 195 24 24 ASN HB3 H 2.76425 0.100 1 196 24 24 ASN HD21 H 7.2285 0.100 2 197 24 24 ASN HD22 H 5.9415 0.100 2 198 24 24 ASN CA C 51.237 0.300 1 199 24 24 ASN CB C 34.708 0.300 1 200 24 24 ASN N N 112.1975 0.300 1 201 24 24 ASN ND2 N 108.025 0.300 1 202 25 25 GLY H H 8.59475 0.100 1 203 25 25 GLY HA2 H 4.30025 0.100 2 204 25 25 GLY HA3 H 3.59675 0.100 2 205 25 25 GLY CA C 43.459 0.300 1 206 25 25 GLY N N 109.459 0.300 1 207 26 26 ARG H H 7.7435 0.100 1 208 26 26 ARG HA H 4.613375 0.100 1 209 26 26 ARG HB2 H 1.8315 0.100 1 210 26 26 ARG HB3 H 1.6955 0.100 1 211 26 26 ARG HD2 H 2.392 0.100 2 212 26 26 ARG HD3 H 1.5405 0.100 2 213 26 26 ARG HE H 6.885 0.100 1 214 26 26 ARG HG3 H 1.64575 0.100 2 215 26 26 ARG HH21 H 7.416 0.100 2 216 26 26 ARG HH22 H 6.839 0.100 2 217 26 26 ARG CA C 52.209 0.300 1 218 26 26 ARG CB C 29.847 0.300 1 219 26 26 ARG CD C 41.514 0.300 1 220 26 26 ARG CG C 23.041 0.300 1 221 26 26 ARG N N 124.604 0.300 1 222 27 27 PRO HA H 4.776 0.100 1 223 27 27 PRO HB2 H 1.884125 0.100 1 224 27 27 PRO HB3 H 1.62475 0.100 1 225 27 27 PRO HD2 H 4.0535 0.100 2 226 27 27 PRO HD3 H 3.73425 0.100 2 227 27 27 PRO HG2 H 2.122 0.100 2 228 27 27 PRO HG3 H 1.780875 0.100 2 229 27 27 PRO CA C 59.987 0.300 1 230 27 27 PRO CB C 29.847 0.300 1 231 27 27 PRO CD C 49.292 0.300 1 232 27 27 PRO CG C 24.986 0.300 1 233 28 28 PHE H H 8.88975 0.100 1 234 28 28 PHE HA H 4.99625 0.100 1 235 28 28 PHE HB2 H 3.15675 0.100 1 236 28 28 PHE HB3 H 2.79775 0.100 1 237 28 28 PHE HD1 H 6.8525 0.100 3 238 28 28 PHE HD2 H 6.8525 0.100 3 239 28 28 PHE HE1 H 7.0335 0.100 3 240 28 28 PHE HE2 H 7.0335 0.100 3 241 28 28 PHE CA C 53.181 0.300 1 242 28 28 PHE CB C 39.570 0.300 1 243 28 28 PHE N N 118.6995 0.300 1 244 29 29 PHE H H 9.108 0.100 1 245 29 29 PHE HA H 5.068875 0.100 1 246 29 29 PHE HB2 H 3.217 0.100 2 247 29 29 PHE HB3 H 3.20725 0.100 2 248 29 29 PHE HD1 H 6.92075 0.100 3 249 29 29 PHE HD2 H 6.92075 0.100 3 250 29 29 PHE HE1 H 7.08 0.100 3 251 29 29 PHE HE2 H 7.08 0.100 3 252 29 29 PHE HZ H 7.17 0.100 1 253 29 29 PHE CA C 55.126 0.300 1 254 29 29 PHE CB C 38.597 0.300 1 255 29 29 PHE N N 117.4395 0.300 1 256 30 30 ILE H H 9.181 0.100 1 257 30 30 ILE HA H 4.088375 0.100 1 258 30 30 ILE HB H 1.342 0.100 1 259 30 30 ILE HD1 H 0.318125 0.100 1 260 30 30 ILE HG12 H 1.147 0.100 2 261 30 30 ILE HG13 H 0.75875 0.100 2 262 30 30 ILE HG2 H 0.328125 0.100 1 263 30 30 ILE CA C 58.043 0.300 1 264 30 30 ILE CB C 37.625 0.300 1 265 30 30 ILE CD1 C 12.346 0.300 1 266 30 30 ILE CG1 C 25.958 0.300 1 267 30 30 ILE CG2 C 13.075 0.300 1 268 30 30 ILE N N 123.933 0.300 1 269 31 31 ASP H H 8.1895 0.100 1 270 31 31 ASP HA H 3.69125 0.100 1 271 31 31 ASP HB2 H 1.815375 0.100 1 272 31 31 ASP HB3 H -0.126125 0.100 1 273 31 31 ASP CA C 49.292 0.300 1 274 31 31 ASP CB C 36.653 0.300 1 275 31 31 ASP N N 124.177 0.300 1 276 32 32 HIS H H 8.6735 0.100 1 277 32 32 HIS HA H 4.240125 0.100 1 278 32 32 HIS HB2 H 3.24575 0.100 1 279 32 32 HIS HB3 H 3.08725 0.100 1 280 32 32 HIS HD2 H 6.585375 0.100 1 281 32 32 HIS HE1 H 7.26125 0.100 1 282 32 32 HIS CB C 37.625 0.300 1 283 32 32 HIS N N 123.113 0.300 1 284 33 33 ASN H H 8.30525 0.100 1 285 33 33 ASN HA H 4.305 0.100 1 286 33 33 ASN HB2 H 3.248 0.100 1 287 33 33 ASN HB3 H 2.58175 0.100 1 288 33 33 ASN HD21 H 7.817 0.100 2 289 33 33 ASN HD22 H 7.839 0.083 2 290 33 33 ASN CA C 53.181 0.300 1 291 33 33 ASN CB C 35.681 0.300 1 292 33 33 ASN N N 115.2845 0.300 1 293 33 33 ASN ND2 N 118.705 0.300 1 294 34 34 THR H H 6.31725 0.100 1 295 34 34 THR HA H 4.12775 0.100 1 296 34 34 THR HB H 4.0965 0.100 1 297 34 34 THR HG2 H 1.00525 0.100 1 298 34 34 THR CA C 59.015 0.300 1 299 34 34 THR CB C 68.738 0.300 1 300 34 34 THR CG2 C 18.180 0.300 1 301 34 34 THR N N 129.104 0.300 1 302 35 35 LYS H H 7.53175 0.100 1 303 35 35 LYS HA H 2.04475 0.100 1 304 35 35 LYS HB2 H 1.69975 0.100 1 305 35 35 LYS HB3 H 0.7935 0.100 1 306 35 35 LYS HD2 H 1.41 0.100 2 307 35 35 LYS HD3 H 0.890125 0.100 2 308 35 35 LYS HE3 H 2.34 0.100 2 309 35 35 LYS HG2 H 0.850 0.100 2 310 35 35 LYS HG3 H 0.78975 0.100 2 311 35 35 LYS CA C 54.154 0.300 1 312 35 35 LYS CB C 25.958 0.300 1 313 35 35 LYS CD C 27.902 0.300 1 314 35 35 LYS CE C 40.542 0.300 1 315 35 35 LYS CG C 22.069 0.300 1 316 35 35 LYS N N 119.498 0.300 1 317 36 36 THR H H 7.12425 0.100 1 318 36 36 THR HA H 4.616875 0.100 1 319 36 36 THR HB H 3.958625 0.100 1 320 36 36 THR HG2 H 0.95975 0.100 1 321 36 36 THR CA C 57.070 0.300 1 322 36 36 THR CB C 70.682 0.300 1 323 36 36 THR CG2 C 17.208 0.300 1 324 36 36 THR N N 107.9045 0.300 1 325 37 37 THR H H 7.95825 0.100 1 326 37 37 THR HA H 5.464625 0.100 1 327 37 37 THR HB H 4.036625 0.100 1 328 37 37 THR HG2 H 1.130625 0.100 1 329 37 37 THR CA C 57.070 0.300 1 330 37 37 THR CB C 70.682 0.300 1 331 37 37 THR N N 109.415 0.300 1 332 38 38 THR H H 9.01825 0.100 1 333 38 38 THR HA H 4.694375 0.100 1 334 38 38 THR HB H 4.38725 0.100 1 335 38 38 THR HG2 H 1.5895 0.100 1 336 38 38 THR CA C 57.556 0.300 1 337 38 38 THR CB C 66.793 0.300 1 338 38 38 THR CG2 C 17.208 0.300 1 339 38 38 THR N N 113.843 0.300 1 340 39 39 TRP H H 8.91875 0.100 1 341 39 39 TRP HA H 5.400875 0.100 1 342 39 39 TRP HB2 H 3.656625 0.100 1 343 39 39 TRP HB3 H 3.149 0.100 1 344 39 39 TRP HD1 H 7.06175 0.100 1 345 39 39 TRP HE1 H 9.6395 0.100 1 346 39 39 TRP HE3 H 8.284 0.100 1 347 39 39 TRP HH2 H 7.105 0.100 1 348 39 39 TRP HZ2 H 6.849 0.100 1 349 39 39 TRP HZ3 H 6.87 0.100 1 350 39 39 TRP CA C 56.098 0.300 1 351 39 39 TRP CB C 29.847 0.300 1 352 39 39 TRP N N 125.7265 0.300 1 353 39 39 TRP NE1 N 127.834 0.300 1 354 40 40 GLU H H 8.7345 0.100 1 355 40 40 GLU HA H 4.15325 0.100 1 356 40 40 GLU HB2 H 2.1295 0.100 1 357 40 40 GLU HB3 H 1.86975 0.100 1 358 40 40 GLU HG2 H 2.0545 0.100 2 359 40 40 GLU HG3 H 2.05525 0.100 2 360 40 40 GLU CA C 54.154 0.300 1 361 40 40 GLU CB C 27.902 0.300 1 362 40 40 GLU CG C 26.930 0.300 1 363 40 40 GLU N N 120.631 0.300 1 364 41 41 ASP H H 8.06425 0.100 1 365 41 41 ASP HA H 2.3045 0.100 1 366 41 41 ASP HB2 H 2.50525 0.100 1 367 41 41 ASP HB3 H 2.22725 0.100 1 368 41 41 ASP CA C 49.292 0.300 1 369 41 41 ASP CB C 39.570 0.300 1 370 41 41 ASP N N 127.2095 0.300 1 371 42 42 PRO HA H 4.02 0.100 1 372 42 42 PRO HB2 H 1.505 0.100 1 373 42 42 PRO HB3 H 0.98675 0.100 1 374 42 42 PRO HD2 H 2.816 0.100 2 375 42 42 PRO HD3 H 2.9825 0.100 2 376 42 42 PRO HG2 H 0.481 0.100 2 377 42 42 PRO HG3 H 0.28825 0.100 2 378 42 42 PRO CA C 60.959 0.300 1 379 42 42 PRO CB C 28.875 0.300 1 380 42 42 PRO CD C 48.320 0.300 1 381 42 42 PRO CG C 24.013 0.300 1 382 43 43 ARG H H 8.2605 0.100 1 383 43 43 ARG HA H 3.779 0.100 1 384 43 43 ARG HB2 H 1.5985 0.100 1 385 43 43 ARG HB3 H 1.5105 0.100 1 386 43 43 ARG HD2 H 2.861 0.100 2 387 43 43 ARG HD3 H 2.838 0.100 2 388 43 43 ARG HE H 8.6985 0.100 1 389 43 43 ARG HG2 H 1.6935 0.100 2 390 43 43 ARG HG3 H 1.43125 0.100 2 391 43 43 ARG HH11 H 7.179 0.100 2 392 43 43 ARG HH12 H 7.179 0.100 2 393 43 43 ARG HH21 H 6.748 0.100 2 394 43 43 ARG HH22 H 7.145 0.100 2 395 43 43 ARG CA C 55.126 0.300 1 396 43 43 ARG CB C 27.902 0.300 1 397 43 43 ARG CD C 39.570 0.300 1 398 43 43 ARG CG C 24.013 0.300 1 399 43 43 ARG N N 119.222 0.300 1 400 43 43 ARG NE N 108.463 0.300 1 401 44 44 LEU H H 7.10725 0.300 1 402 44 44 LEU HA H 4.142 0.100 1 403 44 44 LEU HB2 H 1.540 0.100 1 404 44 44 LEU HB3 H 1.526 0.100 1 405 44 44 LEU HD1 H 0.8525 0.100 2 406 44 44 LEU HD2 H 0.6935 0.100 2 407 44 44 LEU HG H 1.298 0.100 1 408 44 44 LEU N N 117.6765 0.300 1 409 45 45 LYS H H 7.29775 0.100 1 410 45 45 LYS HA H 4.14325 0.100 1 411 45 45 LYS HB2 H 1.618 0.100 1 412 45 45 LYS HB3 H 1.5985 0.100 1 413 45 45 LYS HD3 H 1.4895 0.100 2 414 45 45 LYS HE3 H 2.83025 0.100 2 415 45 45 LYS HG2 H 1.22 0.100 2 416 45 45 LYS HG3 H 1.2865 0.100 2 417 45 45 LYS CA C 54.154 0.300 1 418 45 45 LYS CB C 30.819 0.300 1 419 45 45 LYS CD C 26.687 0.300 1 420 45 45 LYS CE C 39.570 0.300 1 421 45 45 LYS CG C 22.069 0.300 1 422 45 45 LYS N N 120.2245 0.300 1 423 46 46 ILE H H 7.9155 0.100 1 424 46 46 ILE HA H 4.28225 0.100 1 425 46 46 ILE HB H 1.732 0.100 1 426 46 46 ILE HD1 H 0.78675 0.100 1 427 46 46 ILE HG12 H 1.3955 0.100 2 428 46 46 ILE HG13 H 1.0045 0.100 2 429 46 46 ILE HG2 H 0.94175 0.100 1 430 46 46 ILE CA C 56.098 0.300 1 431 46 46 ILE CB C 34.708 0.300 1 432 46 46 ILE N N 124.489 0.300 1 433 47 47 PRO HA H 9.0145 0.100 1 434 47 47 PRO HB2 H 2.151 0.100 1 435 47 47 PRO HB3 H 1.9215 0.100 1 436 47 47 PRO HD2 H 3.3295 0.100 2 437 47 47 PRO HD3 H 3.40025 0.100 2 438 47 47 PRO HG2 H 1.966 0.100 2 439 47 47 PRO HG3 H 1.84975 0.100 2 440 47 47 PRO CB C 31.913 0.300 1 441 47 47 PRO CD C 49.292 0.300 1 442 48 48 ALA H H 8.34475 0.100 1 443 48 48 ALA HA H 4.154 0.100 1 444 48 48 ALA HB H 1.324 0.100 1 445 48 48 ALA CA C 51.237 0.300 1 446 48 48 ALA CB C 15.263 0.300 1 447 48 48 ALA N N 125.376 0.300 1 448 49 49 HIS H H 7.84675 0.100 1 449 49 49 HIS HA H 4.36175 0.100 1 450 49 49 HIS HB2 H 3.09175 0.100 1 451 49 49 HIS HB3 H 2.9935 0.100 1 452 49 49 HIS CA C 55.126 0.300 1 453 49 49 HIS CB C 27.902 0.300 1 454 49 49 HIS N N 122.9415 0.300 1 stop_ save_ save_assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $15Nsample $15N13Csample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'T-CELL LEUKEMIA VIRUS' _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 1 109 1 SER H H 8.227 0.100 1 2 109 1 SER HA H 4.315 0.100 1 3 109 1 SER HB2 H 3.723 0.100 1 4 109 1 SER HB3 H 3.686 0.100 1 5 110 2 ASP H H 8.350 0.100 1 6 110 2 ASP HA H 4.771 0.100 1 7 110 2 ASP HB2 H 2.652 0.100 1 8 110 2 ASP HB3 H 2.392 0.100 1 9 111 3 PRO HA H 4.320 0.100 1 10 111 3 PRO HB2 H 2.170 0.100 1 11 111 3 PRO HB3 H 1.927 0.100 1 12 111 3 PRO HD2 H 3.775 0.100 2 13 111 3 PRO HD3 H 3.686 0.100 2 14 111 3 PRO HG3 H 2.656 0.100 2 15 112 4 GLN H H 8.508 0.100 1 16 112 4 GLN HA H 4.2225 0.100 1 17 112 4 GLN HB2 H 2.0115 0.100 1 18 112 4 GLN HB3 H 1.897 0.100 1 19 112 4 GLN HE21 H 6.937 0.100 2 20 112 4 GLN HE22 H 7.569 0.100 2 21 112 4 GLN HG2 H 2.291 0.100 2 22 112 4 GLN HG3 H 2.241 0.100 2 23 113 5 ILE H H 8.082 0.100 1 24 113 5 ILE HA H 4.4605 0.100 1 25 113 5 ILE HB H 1.776 0.100 1 26 113 5 ILE HD1 H 0.738 0.100 1 27 113 5 ILE HG12 H 1.361 0.100 2 28 113 5 ILE HG13 H 1.055 0.100 2 29 113 5 ILE HG2 H 0.8615 0.100 1 30 114 6 PRO HA H 4.564 0.100 1 31 114 6 PRO HB2 H 2.193 0.100 1 32 114 6 PRO HB3 H 1.718 0.100 1 33 114 6 PRO HD2 H 3.725 0.100 2 34 114 6 PRO HD3 H 3.4785 0.100 2 35 114 6 PRO HG2 H 1.943 0.100 2 36 114 6 PRO HG3 H 1.832 0.100 2 37 115 7 PRO HA H 4.336 0.100 1 38 115 7 PRO HB2 H 2.168 0.100 1 39 115 7 PRO HB3 H 1.917 0.100 1 40 115 7 PRO HD2 H 3.7705 0.100 2 41 115 7 PRO HD3 H 3.512 0.100 2 42 115 7 PRO HG2 H 1.854 0.100 2 43 115 7 PRO HG3 H 1.7195 0.100 2 44 116 8 PRO HA H 4.263 0.100 1 45 116 8 PRO HB2 H 2.111 0.100 2 46 116 8 PRO HB3 H 1.947 0.100 2 47 116 8 PRO HD2 H 3.767 0.100 2 48 116 8 PRO HD3 H 3.637 0.100 2 49 116 8 PRO HG2 H 1.840 0.100 2 50 116 8 PRO HG3 H 1.760 0.100 2 51 117 9 TYR H H 8.162 0.100 1 52 117 9 TYR HA H 4.3755 0.100 1 53 117 9 TYR HB2 H 2.9385 0.100 1 54 117 9 TYR HB3 H 2.723 0.100 1 55 117 9 TYR HD1 H 6.934 0.100 3 56 117 9 TYR HD2 H 6.934 0.100 3 57 117 9 TYR HE1 H 6.7995 0.100 3 58 117 9 TYR HE2 H 6.7995 0.100 3 59 118 10 VAL H H 8.297 0.100 1 60 118 10 VAL HA H 3.8885 0.100 1 61 118 10 VAL HB H 1.763 0.100 1 62 118 10 VAL HG1 H 0.851 0.100 2 63 118 10 VAL HG2 H 0.731 0.100 2 64 119 11 GLU H H 8.665 0.100 1 65 119 11 GLU HA H 4.2075 0.100 1 66 119 11 GLU HB2 H 1.9125 0.100 1 67 119 11 GLU HB3 H 1.8405 0.100 1 68 119 11 GLU HG2 H 2.1145 0.100 2 69 119 11 GLU HG3 H 1.9945 0.100 2 stop_ save_