data_16575 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HUMAN NEDD4 3RD WW DOMAIN COMPLEX WITH EBOLA ZAIRE VIRUS MATRIX PROTEIN VP40 DERIVED PEPTIDE ILPTAPPEYMEA ; _BMRB_accession_number 16575 _BMRB_flat_file_name bmr16575.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" 350 "15N chemical shifts" 45 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-06-19 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 16574 NEDD4-GAP-PRO 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 EBOLA ZAIRE VIRUS MATRIX PROTEIN VP40 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 . . 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/ILPTAPPEYMEA complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NEDD4-WW3 $PROTEIN ILPTAPPEYMEA $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 NEDD4-WW3 _Molecular_mass 4213.847 _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 16574 PROTEIN 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 ILPTAPPEYMEA _Molecular_mass 1008.108 _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence ; ILPTAPPEYMEA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 109 ILE 2 110 LEU 3 111 PRO 4 112 THR 5 113 ALA 6 114 PRO 7 115 PRO 8 116 GLU 9 117 TYR 10 118 MET 11 119 GLU 12 120 ALA 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 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 10 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 0.5 mM '[U-100% 13C; U-100% 15N]' $PEPTIDE 5 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_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_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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 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 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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 $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_ ####################### # 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_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $15nSAMPLE stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name NEDD4-WW3 _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 4.266 0.100 1 2 5 5 PRO HB2 H 2.104 0.100 1 3 5 5 PRO HB3 H 1.642 0.100 1 4 5 5 PRO HD2 H 3.718 0.100 2 5 5 5 PRO HD3 H 3.460 0.100 2 6 5 5 PRO HG2 H 1.831 0.100 2 7 5 5 PRO HG3 H 1.780 0.100 2 8 6 6 SER H H 8.491 0.100 1 9 6 6 SER HA H 4.257 0.100 1 10 6 6 SER HB2 H 3.770 0.100 1 11 6 6 SER HB3 H 3.696 0.100 1 12 6 6 SER N N 116.118 0.300 1 13 7 7 GLU H H 8.409 0.100 1 14 7 7 GLU HA H 4.073 0.100 1 15 7 7 GLU HB2 H 1.802 0.100 1 16 7 7 GLU HB3 H 1.767 0.100 1 17 7 7 GLU HG2 H 2.094 0.100 2 18 7 7 GLU HG3 H 1.878 0.100 2 19 7 7 GLU N N 122.503 0.300 1 20 8 8 ILE H H 8.041 0.100 1 21 8 8 ILE HA H 3.902 0.100 1 22 8 8 ILE HB H 1.648 0.100 1 23 8 8 ILE HD1 H 0.633 0.100 1 24 8 8 ILE HG12 H 1.281 0.100 2 25 8 8 ILE HG13 H 0.985 0.100 2 26 8 8 ILE HG2 H 0.694 0.100 1 27 8 8 ILE N N 120.387 0.300 1 28 9 9 GLU H H 8.215 0.100 1 29 9 9 GLU HA H 4.073 0.100 1 30 9 9 GLU HB2 H 1.843 0.100 1 31 9 9 GLU HB3 H 1.750 0.100 1 32 9 9 GLU HG2 H 2.193 0.100 2 33 9 9 GLU HG3 H 2.087 0.100 2 34 9 9 GLU N N 123.950 0.300 1 35 10 10 GLN H H 8.2145 0.100 1 36 10 10 GLN HA H 4.079 0.100 1 37 10 10 GLN HB2 H 1.931 0.100 1 38 10 10 GLN HB3 H 1.765 0.100 1 39 10 10 GLN HE21 H 7.14 0.100 2 40 10 10 GLN HE22 H 7.142 0.100 2 41 10 10 GLN HG2 H 2.192 0.100 2 42 10 10 GLN HG3 H 2.074 0.100 2 43 10 10 GLN N N 120.301 0.300 1 44 10 10 GLN NE2 N 112.517 0.300 1 45 11 11 GLY H H 8.1565 0.100 1 46 11 11 GLY HA2 H 3.709 0.100 2 47 11 11 GLY HA3 H 3.659 0.100 2 48 11 11 GLY N N 108.313 0.300 1 49 12 12 PHE H H 8.026 0.100 1 50 12 12 PHE HA H 4.433 0.100 1 51 12 12 PHE HB2 H 3.053 0.100 1 52 12 12 PHE HB3 H 2.779 0.100 1 53 12 12 PHE HD1 H 7.096 0.100 3 54 12 12 PHE HD2 H 7.096 0.100 3 55 12 12 PHE HE1 H 7.187 0.100 3 56 12 12 PHE HE2 H 7.187 0.100 3 57 12 12 PHE HZ H 7.116 0.100 1 58 12 12 PHE N N 119.162 0.300 1 59 13 13 LEU H H 8.5265 0.100 1 60 13 13 LEU HA H 4.034 0.100 1 61 13 13 LEU HB2 H 1.584 0.100 1 62 13 13 LEU HB3 H 1.575 0.100 1 63 13 13 LEU HD1 H 0.8695 0.100 2 64 13 13 LEU HD2 H 0.6505 0.100 2 65 13 13 LEU HG H 1.296 0.100 1 66 13 13 LEU N N 122.926 0.300 1 67 14 14 PRO HA H 4.4385 0.203 1 68 14 14 PRO HB2 H 2.19 0.100 1 69 14 14 PRO HB3 H 1.738 0.100 1 70 14 14 PRO HD2 H 2.900 0.100 2 71 14 14 PRO HD3 H 2.412 0.100 2 72 14 14 PRO HG2 H 1.4255 0.100 2 73 14 14 PRO HG3 H 1.051 0.100 2 74 15 15 LYS H H 8.4185 0.100 1 75 15 15 LYS HA H 4.026 0.100 1 76 15 15 LYS HB2 H 1.752 0.100 1 77 15 15 LYS HB3 H 1.676 0.100 1 78 15 15 LYS HD3 H 1.569 0.100 2 79 15 15 LYS HE3 H 2.859 0.100 2 80 15 15 LYS HG2 H 1.435 0.100 2 81 15 15 LYS HG3 H 1.390 0.100 2 82 15 15 LYS N N 121.287 0.300 1 83 16 16 GLY H H 9.158 0.100 1 84 16 16 GLY HA2 H 4.131 0.100 2 85 16 16 GLY HA3 H 3.747 0.100 2 86 16 16 GLY N N 114.164 0.300 1 87 17 17 TRP H H 7.835 0.100 1 88 17 17 TRP HA H 6.036 0.100 1 89 17 17 TRP HB2 H 3.171 0.001 1 90 17 17 TRP HB3 H 2.969 0.100 1 91 17 17 TRP HD1 H 6.85 0.001 1 92 17 17 TRP HE1 H 10.381 0.100 1 93 17 17 TRP HE3 H 7.2295 0.002 1 94 17 17 TRP HH2 H 6.9555 0.002 1 95 17 17 TRP HZ2 H 7.1645 0.001 1 96 17 17 TRP HZ3 H 6.698 0.002 1 97 17 17 TRP N N 117.486 0.300 1 98 17 17 TRP NE1 N 130.234 0.300 1 99 18 18 GLU H H 9.3035 0.100 1 100 18 18 GLU HA H 4.6745 0.100 1 101 18 18 GLU HB2 H 2.04 0.100 1 102 18 18 GLU HB3 H 1.8815 0.100 1 103 18 18 GLU HG2 H 2.137 0.100 2 104 18 18 GLU HG3 H 2.1205 0.100 2 105 18 18 GLU N N 120.357 0.300 1 106 19 19 VAL H H 8.5195 0.100 1 107 19 19 VAL HA H 4.621 0.001 1 108 19 19 VAL HB H 1.6625 0.100 1 109 19 19 VAL HG1 H 0.6105 0.003 2 110 19 19 VAL HG2 H 0.3735 0.001 2 111 19 19 VAL N N 122.151 0.300 1 112 20 20 ARG H H 7.919 0.100 1 113 20 20 ARG HA H 4.184 0.100 1 114 20 20 ARG HB2 H 1.273 0.100 1 115 20 20 ARG HB3 H 0.255 0.100 1 116 20 20 ARG HD2 H 3.027 0.100 2 117 20 20 ARG HD3 H 2.661 0.100 2 118 20 20 ARG HE H 7.019 0.100 1 119 20 20 ARG HG2 H 1.281 0.100 2 120 20 20 ARG HG3 H 0.975 0.100 2 121 20 20 ARG N N 127.156 0.300 1 122 20 20 ARG NE N 113.103 0.300 1 123 21 21 HIS H H 8.332 0.100 1 124 21 21 HIS HA H 4.921 0.100 1 125 21 21 HIS HB2 H 2.7715 0.003 1 126 21 21 HIS HB3 H 2.6865 0.002 1 127 21 21 HIS HD2 H 6.8005 0.001 1 128 21 21 HIS HE1 H 6.7215 0.100 1 129 21 21 HIS N N 116.091 0.300 1 130 22 22 ALA H H 9.3 0.100 1 131 22 22 ALA HA H 4.476 0.100 1 132 22 22 ALA HB H 1.7 0.100 1 133 22 22 ALA N N 127.399 0.300 1 134 23 23 PRO HA H 4.481 0.100 1 135 23 23 PRO HB2 H 2.284 0.100 1 136 23 23 PRO HB3 H 1.786 0.100 1 137 23 23 PRO HD2 H 3.669 0.100 2 138 23 23 PRO HD3 H 3.671 0.100 2 139 23 23 PRO HG2 H 2.005 0.100 2 140 23 23 PRO HG3 H 1.875 0.100 2 141 24 24 ASN H H 7.7145 0.100 1 142 24 24 ASN HA H 4.442 0.100 1 143 24 24 ASN HB2 H 3.079 0.100 1 144 24 24 ASN HB3 H 2.679 0.100 1 145 24 24 ASN HD21 H 7.2605 0.100 2 146 24 24 ASN HD22 H 5.790 0.100 2 147 24 24 ASN N N 111.950 0.300 1 148 24 24 ASN ND2 N 107.212 0.300 1 149 25 25 GLY H H 8.613 0.100 1 150 25 25 GLY HA2 H 4.225 0.100 2 151 25 25 GLY HA3 H 3.5045 0.100 2 152 25 25 GLY N N 109.071 0.300 1 153 26 26 ARG H H 7.823 0.100 1 154 26 26 ARG HA H 4.5015 0.100 1 155 26 26 ARG HB2 H 1.773 0.100 1 156 26 26 ARG HB3 H 1.431 0.100 1 157 26 26 ARG HD2 H 2.383 0.100 2 158 26 26 ARG HD3 H 1.664 0.100 2 159 26 26 ARG HE H 6.821 0.100 1 160 26 26 ARG HG3 H 1.695 0.100 2 161 26 26 ARG HH21 H 7.238 0.100 2 162 26 26 ARG HH22 H 6.716 0.100 2 163 26 26 ARG N N 124.055 0.300 1 164 27 27 PRO HA H 4.690 0.100 1 165 27 27 PRO HB2 H 1.574 0.100 1 166 27 27 PRO HB3 H 1.409 0.100 1 167 27 27 PRO HD2 H 3.957 0.100 2 168 27 27 PRO HD3 H 3.666 0.100 2 169 27 27 PRO HG2 H 2.0595 0.100 2 170 27 27 PRO HG3 H 1.938 0.100 2 171 28 28 PHE H H 8.8685 0.100 1 172 28 28 PHE HA H 4.827 0.100 1 173 28 28 PHE HB2 H 3.05 0.100 1 174 28 28 PHE HB3 H 2.2795 0.100 1 175 28 28 PHE HD1 H 6.7215 0.100 3 176 28 28 PHE HD2 H 6.7215 0.100 3 177 28 28 PHE HE1 H 6.941 0.100 3 178 28 28 PHE HE2 H 6.941 0.100 3 179 28 28 PHE N N 118.172 0.300 1 180 29 29 PHE H H 9.0615 0.100 1 181 29 29 PHE HA H 4.9445 0.100 1 182 29 29 PHE HB3 H 3.1105 0.100 1 183 29 29 PHE HD1 H 6.8935 0.100 3 184 29 29 PHE HD2 H 6.8935 0.100 3 185 29 29 PHE HE1 H 7.0545 0.100 3 186 29 29 PHE HE2 H 7.0545 0.100 3 187 29 29 PHE HZ H 7.124 0.100 1 188 29 29 PHE N N 117.154 0.300 1 189 30 30 ILE H H 9.2245 0.100 1 190 30 30 ILE HA H 4.024 0.100 1 191 30 30 ILE HB H 1.236 0.100 1 192 30 30 ILE HD1 H 0.243 0.100 1 193 30 30 ILE HG12 H 1.010 0.100 2 194 30 30 ILE HG13 H 0.618 0.100 2 195 30 30 ILE HG2 H 0.140 0.100 1 196 30 30 ILE N N 123.568 0.300 1 197 31 31 ASP H H 8.2035 0.100 1 198 31 31 ASP HA H 3.525 0.100 1 199 31 31 ASP HB2 H 1.8015 0.100 1 200 31 31 ASP HB3 H -0.232 0.100 1 201 31 31 ASP N N 124.055 0.300 1 202 32 32 HIS H H 8.8255 0.100 1 203 32 32 HIS HA H 4.152 0.100 1 204 32 32 HIS HB2 H 3.222 0.100 1 205 32 32 HIS HB3 H 2.962 0.100 1 206 32 32 HIS HD2 H 6.7585 0.100 1 207 32 32 HIS HE1 H 7.687 0.100 1 208 32 32 HIS N N 122.882 0.300 1 209 33 33 ASN H H 8.332 0.100 1 210 33 33 ASN HA H 4.197 0.100 1 211 33 33 ASN HB2 H 3.146 0.100 1 212 33 33 ASN HB3 H 2.488 0.100 1 213 33 33 ASN HD21 H 7.841 0.100 2 214 33 33 ASN HD22 H 7.806 0.100 2 215 33 33 ASN N N 115.161 0.300 1 216 33 33 ASN ND2 N 118.383 0.300 1 217 34 34 THR H H 6.347 0.100 1 218 34 34 THR HA H 4.040 0.100 1 219 34 34 THR HB H 4.020 0.100 1 220 34 34 THR HG2 H 0.921 0.100 1 221 34 34 THR N N 131.452 0.300 1 222 35 35 LYS H H 7.563 0.100 1 223 35 35 LYS HA H 2.107 0.100 1 224 35 35 LYS HB2 H 1.649 0.100 1 225 35 35 LYS HB3 H 0.618 0.100 1 226 35 35 LYS HD2 H 1.295 0.100 2 227 35 35 LYS HD3 H 0.550 0.100 2 228 35 35 LYS HE3 H 2.776 0.100 2 229 35 35 LYS HG3 H 0.808 0.100 2 230 35 35 LYS N N 119.279 0.300 1 231 36 36 THR H H 7.2485 0.100 1 232 36 36 THR HA H 4.5415 0.100 1 233 36 36 THR HB H 3.8885 0.100 1 234 36 36 THR HG2 H 0.848 0.100 1 235 36 36 THR N N 107.676 0.300 1 236 37 37 THR H H 8.052 0.100 1 237 37 37 THR HA H 5.3515 0.100 1 238 37 37 THR HB H 3.942 0.100 1 239 37 37 THR HG2 H 1.006 0.100 1 240 37 37 THR N N 109.315 0.300 1 241 38 38 THR H H 9.0885 0.100 1 242 38 38 THR HA H 4.6015 0.010 1 243 38 38 THR HB H 4.310 0.100 1 244 38 38 THR HG2 H 1.526 0.004 1 245 38 38 THR N N 113.743 0.300 1 246 39 39 TRP H H 8.9645 0.100 1 247 39 39 TRP HA H 5.2465 0.100 1 248 39 39 TRP HB2 H 3.559 0.100 1 249 39 39 TRP HB3 H 3.059 0.100 1 250 39 39 TRP HD1 H 7.18 0.100 1 251 39 39 TRP HE1 H 10.03 0.100 1 252 39 39 TRP HE3 H 8.186 0.100 1 253 39 39 TRP HH2 H 6.814 0.100 1 254 39 39 TRP HZ2 H 6.8825 0.100 1 255 39 39 TRP HZ3 H 6.812 0.100 1 256 39 39 TRP N N 125.583 0.300 1 257 39 39 TRP NE1 N 128.374 0.300 1 258 40 40 GLU H H 8.7775 0.100 1 259 40 40 GLU HA H 4.075 0.100 1 260 40 40 GLU HB2 H 2.125 0.100 1 261 40 40 GLU HB3 H 1.751 0.100 1 262 40 40 GLU HG2 H 1.992 0.100 2 263 40 40 GLU HG3 H 1.809 0.100 2 264 40 40 GLU N N 120.468 0.300 1 265 41 41 ASP H H 8.1085 0.100 1 266 41 41 ASP HA H 2.235 0.100 1 267 41 41 ASP HB2 H 2.397 0.100 1 268 41 41 ASP HB3 H 2.028 0.100 1 269 41 41 ASP N N 126.890 0.300 1 270 42 42 PRO HA H 3.7865 0.100 1 271 42 42 PRO HB2 H 0.784 0.100 1 272 42 42 PRO HB3 H 0.763 0.100 1 273 42 42 PRO HD2 H 2.742 0.100 2 274 42 42 PRO HD3 H 2.6375 0.100 2 275 42 42 PRO HG2 H 0.416 0.100 2 276 42 42 PRO HG3 H -0.0075 0.100 2 277 43 43 ARG H H 8.281 0.100 1 278 43 43 ARG HA H 3.677 0.100 1 279 43 43 ARG HB2 H 1.406 0.100 1 280 43 43 ARG HB3 H 1.023 0.100 1 281 43 43 ARG HD2 H 2.786 0.100 2 282 43 43 ARG HD3 H 2.744 0.100 2 283 43 43 ARG HE H 8.655 0.100 1 284 43 43 ARG HG2 H 1.667 0.100 2 285 43 43 ARG HG3 H 1.575 0.100 2 286 43 43 ARG HH21 H 6.654 0.100 2 287 43 43 ARG HH22 H 7.060 0.100 2 288 43 43 ARG N N 118.881 0.300 1 289 44 44 LEU H H 7.128 0.100 1 290 44 44 LEU HA H 4.0285 0.100 1 291 44 44 LEU HB2 H 1.460 0.100 1 292 44 44 LEU HB3 H 1.376 0.100 1 293 44 44 LEU HD1 H 0.753 0.100 1 294 44 44 LEU HD2 H 0.597 0.100 1 295 44 44 LEU HG H 1.201 0.100 1 296 44 44 LEU N N 117.443 0.300 1 297 45 45 LYS H H 7.331 0.100 1 298 45 45 LYS HA H 4.041 0.100 1 299 45 45 LYS HB2 H 1.572 0.100 1 300 45 45 LYS HB3 H 1.440 0.100 1 301 45 45 LYS HD3 H 1.412 0.100 2 302 45 45 LYS HE3 H 2.741 0.100 2 303 45 45 LYS HG2 H 1.161 0.100 2 304 45 45 LYS HG3 H 1.093 0.100 2 305 45 45 LYS N N 120.003 0.300 1 306 46 46 ILE H H 7.9455 0.100 1 307 46 46 ILE HA H 4.196 0.100 1 308 46 46 ILE HB H 1.626 0.100 1 309 46 46 ILE HD1 H 0.623 0.100 1 310 46 46 ILE HG12 H 1.294 0.100 2 311 46 46 ILE HG13 H 0.937 0.100 2 312 46 46 ILE HG2 H 0.734 0.100 1 313 46 46 ILE N N 124.255 0.300 1 314 47 47 PRO HA H 4.171 0.100 1 315 47 47 PRO HB2 H 1.839 0.100 1 316 47 47 PRO HB3 H 2.0775 0.100 1 317 47 47 PRO HD2 H 3.696 0.100 2 318 47 47 PRO HD3 H 3.457 0.100 2 319 47 47 PRO HG3 H 1.766 0.100 2 320 48 48 ALA H H 8.3635 0.100 1 321 48 48 ALA HA H 4.047 0.100 1 322 48 48 ALA HB H 1.175 0.100 1 323 48 48 ALA N N 125.145 0.300 1 324 49 49 HIS H H 7.8775 0.100 1 325 49 49 HIS HA H 4.273 0.100 1 326 49 49 HIS HB2 H 3.022 0.100 1 327 49 49 HIS HB3 H 2.895 0.100 1 328 49 49 HIS N N 122.616 0.300 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $15nSAMPLE stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ILPTAPPEYMEA _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 ILE H H 8.022 0.100 1 2 109 1 ILE HA H 3.899 0.100 1 3 109 1 ILE HB H 1.599 0.100 1 4 109 1 ILE HD1 H 0.672 0.100 1 5 109 1 ILE HG12 H 1.291 0.100 2 6 109 1 ILE HG13 H 0.991 0.100 2 7 109 1 ILE HG2 H 0.697 0.100 1 8 110 2 LEU H H 8.231 0.100 1 9 110 2 LEU HA H 4.484 0.100 1 10 110 2 LEU HB2 H 1.509 0.100 1 11 110 2 LEU HB3 H 1.448 0.100 1 12 110 2 LEU HD1 H 0.755 0.100 2 13 110 2 LEU HD2 H 0.716 0.100 2 14 110 2 LEU HG H 1.383 0.100 1 15 111 3 PRO HA H 4.313 0.100 1 16 111 3 PRO HB2 H 2.135 0.100 2 17 111 3 PRO HB3 H 1.856 0.100 2 18 111 3 PRO HD2 H 3.698 0.100 2 19 111 3 PRO HD3 H 3.499 0.100 2 20 111 3 PRO HG2 H 1.767 0.100 2 21 111 3 PRO HG3 H 1.737 0.100 2 22 112 4 THR H H 8.043 0.100 1 23 112 4 THR HA H 4.086 0.100 1 24 112 4 THR HB H 3.964 0.100 1 25 112 4 THR HG2 H 1.042 0.100 1 26 113 5 ALA H H 8.187 0.100 1 27 113 5 ALA HA H 4.441 0.100 1 28 113 5 ALA HB H 1.15725 0.100 1 29 114 6 PRO HA H 4.34225 0.100 1 30 114 6 PRO HB2 H 1.782 0.100 2 31 114 6 PRO HB3 H 1.692 0.100 2 32 114 6 PRO HD2 H 3.59075 0.100 2 33 114 6 PRO HD3 H 3.38125 0.100 2 34 114 6 PRO HG3 H 1.806 0.100 2 35 115 7 PRO HA H 4.145 0.100 1 36 115 7 PRO HB2 H 2.031 0.100 2 37 115 7 PRO HB3 H 1.766 0.100 2 38 115 7 PRO HD2 H 3.554 0.100 2 39 115 7 PRO HD3 H 3.401 0.100 2 40 115 7 PRO HG2 H 1.689 0.100 2 41 115 7 PRO HG3 H 1.567 0.100 2 42 116 8 GLU H H 8.358 0.100 1 43 116 8 GLU HA H 3.977 0.100 1 44 116 8 GLU HB2 H 1.771 0.100 2 45 116 8 GLU HB3 H 1.703 0.100 2 46 116 8 GLU HG2 H 2.062 0.100 2 47 116 8 GLU HG3 H 1.985 0.100 2 48 117 9 TYR H H 8.123 0.100 1 49 117 9 TYR HA H 4.308 0.100 1 50 117 9 TYR HB2 H 2.93825 0.100 2 51 117 9 TYR HB3 H 2.915 0.100 2 52 117 9 TYR HD1 H 6.879 0.100 3 53 117 9 TYR HD2 H 6.879 0.100 3 54 117 9 TYR HE1 H 6.589 0.100 3 55 117 9 TYR HE2 H 6.589 0.100 3 56 118 10 MET H H 7.944 0.100 1 57 118 10 MET HA H 4.225 0.100 1 58 118 10 MET HB2 H 1.821 0.100 2 59 118 10 MET HB3 H 1.714 0.100 2 60 118 10 MET HG2 H 2.31 0.100 2 61 118 10 MET HG3 H 2.246 0.100 2 62 119 11 GLU H H 8.126 0.100 1 63 119 11 GLU HA H 3.96 0.100 1 64 119 11 GLU HB2 H 1.846 0.100 2 65 119 11 GLU HB3 H 1.757 0.100 2 66 119 11 GLU HG2 H 2.089 0.100 2 67 119 11 GLU HG3 H 1.381 0.100 2 stop_ save_