data_25377 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; MDMX-P53 ; _BMRB_accession_number 25377 _BMRB_flat_file_name bmr25377.str _Entry_type original _Submission_date 2014-12-03 _Accession_date 2014-12-03 _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 Grace Christy R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 447 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-01-25 original BMRB . stop_ _Original_release_date 2016-01-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Monitoring ligand induced protein ordering in drug discovery ; _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 Grace Christy . . 2 Kriwacki Richard . . 3 Ban David . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _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 MDMX-P53 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 10160.976 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; QINQVRPKLPLLKILHAAGA QGEMFTVKEVMHYLGQYIMV KQLYDQQEQHMVYCGGDLLG ELLGRQSFSVKDPSPLYDML RKNLVTLAT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 23 GLN 2 24 ILE 3 25 ASN 4 26 GLN 5 27 VAL 6 28 ARG 7 29 PRO 8 30 LYS 9 31 LEU 10 32 PRO 11 33 LEU 12 34 LEU 13 35 LYS 14 36 ILE 15 37 LEU 16 38 HIS 17 39 ALA 18 40 ALA 19 41 GLY 20 42 ALA 21 43 GLN 22 44 GLY 23 45 GLU 24 46 MET 25 47 PHE 26 48 THR 27 49 VAL 28 50 LYS 29 51 GLU 30 52 VAL 31 53 MET 32 54 HIS 33 55 TYR 34 56 LEU 35 57 GLY 36 58 GLN 37 59 TYR 38 60 ILE 39 61 MET 40 62 VAL 41 63 LYS 42 64 GLN 43 65 LEU 44 66 TYR 45 67 ASP 46 68 GLN 47 69 GLN 48 70 GLU 49 71 GLN 50 72 HIS 51 73 MET 52 74 VAL 53 75 TYR 54 76 CYS 55 77 GLY 56 78 GLY 57 79 ASP 58 80 LEU 59 81 LEU 60 82 GLY 61 83 GLU 62 84 LEU 63 85 LEU 64 86 GLY 65 87 ARG 66 88 GLN 67 89 SER 68 90 PHE 69 91 SER 70 92 VAL 71 93 LYS 72 94 ASP 73 95 PRO 74 96 SER 75 97 PRO 76 98 LEU 77 99 TYR 78 100 ASP 79 101 MET 80 102 LEU 81 103 ARG 82 104 LYS 83 105 ASN 84 106 LEU 85 107 VAL 86 108 THR 87 109 LEU 88 110 ALA 89 111 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 1807.993 _Mol_thiol_state 'not present' _Details . _Residue_count 15 _Mol_residue_sequence ; SQETFSDLWKLLPEN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 15 SER 2 16 GLN 3 17 GLU 4 18 THR 5 19 PHE 6 20 SER 7 21 ASP 8 22 LEU 9 23 TRP 10 24 LYS 11 25 LEU 12 26 LEU 13 27 PRO 14 28 GLU 15 29 ASN 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 $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . BL21(DE3) $entity_2 'recombinant technology' . peptide synthesis . 'peptide synthesis' 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 $entity_1 1.0 mM '[U-100% 13C; U-100% 15N]' $entity_2 1.2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'G??ntert P.' . . stop_ loop_ _Task refinement 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 800 _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-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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 'ionic strength' 200 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . 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_ _Software_label $CYANA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCACB' 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 entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 23 1 GLN HB3 H 1.905 0.020 1 2 24 2 ILE HB H 1.806 0.020 1 3 24 2 ILE HG12 H 1.399 0.020 2 4 24 2 ILE HG13 H 1.126 0.020 2 5 24 2 ILE HG2 H 0.869 0.020 1 6 24 2 ILE HD1 H 0.809 0.020 1 7 25 3 ASN HB2 H 2.786 0.020 2 8 25 3 ASN HB3 H 2.727 0.020 2 9 25 3 ASN HD21 H 7.538 0.020 1 10 25 3 ASN HD22 H 6.869 0.020 1 11 26 4 GLN HB2 H 1.879 0.020 1 12 26 4 GLN HB3 H 1.879 0.020 1 13 26 4 GLN HG2 H 2.247 0.020 2 14 26 4 GLN HG3 H 2.014 0.020 2 15 26 4 GLN HE21 H 7.250 0.020 1 16 26 4 GLN HE22 H 6.626 0.020 1 17 27 5 VAL HB H 1.779 0.020 1 18 27 5 VAL HG1 H 0.775 0.020 2 19 27 5 VAL HG2 H 0.732 0.020 2 20 28 6 ARG HB2 H 1.840 0.020 2 21 28 6 ARG HB3 H 1.583 0.020 2 22 28 6 ARG HG2 H 1.689 0.020 2 23 28 6 ARG HG3 H 1.434 0.020 2 24 28 6 ARG HD2 H 3.118 0.020 1 25 28 6 ARG HD3 H 3.118 0.020 1 26 29 7 PRO HB2 H 1.698 0.020 1 27 29 7 PRO HB3 H 1.698 0.020 1 28 29 7 PRO HG2 H 1.820 0.020 2 29 29 7 PRO HG3 H 1.410 0.020 2 30 29 7 PRO HD2 H 4.173 0.020 2 31 29 7 PRO HD3 H 4.031 0.020 2 32 30 8 LYS HB2 H 2.019 0.020 2 33 30 8 LYS HB3 H 1.950 0.020 2 34 30 8 LYS HG2 H 1.449 0.020 1 35 30 8 LYS HG3 H 1.449 0.020 1 36 30 8 LYS HD2 H 1.764 0.020 1 37 30 8 LYS HD3 H 1.764 0.020 1 38 30 8 LYS HE2 H 2.881 0.020 1 39 30 8 LYS HE3 H 2.881 0.020 1 40 31 9 LEU HB2 H 1.711 0.020 1 41 31 9 LEU HB3 H 1.711 0.020 1 42 31 9 LEU HG H 1.617 0.020 1 43 31 9 LEU HD1 H 0.914 0.020 1 44 31 9 LEU HD2 H 0.914 0.020 1 45 32 10 PRO HB2 H 2.254 0.020 2 46 32 10 PRO HB3 H 1.631 0.020 2 47 32 10 PRO HG2 H 1.961 0.020 1 48 32 10 PRO HG3 H 1.961 0.020 1 49 32 10 PRO HD2 H 3.735 0.020 2 50 32 10 PRO HD3 H 3.465 0.020 2 51 33 11 LEU HB2 H 1.819 0.020 2 52 33 11 LEU HB3 H 1.104 0.020 2 53 33 11 LEU HG H 1.263 0.020 1 54 33 11 LEU HD1 H 0.717 0.020 2 55 33 11 LEU HD2 H 0.681 0.020 2 56 34 12 LEU HB2 H 1.725 0.020 2 57 34 12 LEU HB3 H 1.199 0.020 2 58 34 12 LEU HD1 H 0.895 0.020 2 59 34 12 LEU HD2 H 0.862 0.020 2 60 35 13 LYS HB2 H 1.782 0.020 2 61 35 13 LYS HB3 H 1.702 0.020 2 62 35 13 LYS HG2 H 1.527 0.020 2 63 35 13 LYS HG3 H 1.333 0.020 2 64 35 13 LYS HD2 H 1.581 0.020 1 65 35 13 LYS HD3 H 1.581 0.020 1 66 35 13 LYS HE2 H 2.880 0.020 1 67 35 13 LYS HE3 H 2.880 0.020 1 68 36 14 ILE HB H 1.723 0.020 1 69 36 14 ILE HG12 H 1.381 0.020 2 70 36 14 ILE HG13 H 0.669 0.020 2 71 36 14 ILE HG2 H -0.251 0.020 1 72 36 14 ILE HD1 H 0.333 0.020 1 73 37 15 LEU HB2 H 1.385 0.020 2 74 37 15 LEU HB3 H 0.619 0.020 2 75 37 15 LEU HG H 1.674 0.020 1 76 37 15 LEU HD1 H 0.474 0.020 2 77 37 15 LEU HD2 H 0.156 0.020 2 78 38 16 HIS HB2 H 3.066 0.020 1 79 38 16 HIS HB3 H 3.066 0.020 1 80 38 16 HIS HD2 H 6.425 0.020 1 81 38 16 HIS HE1 H 7.847 0.020 1 82 39 17 ALA HB H 1.746 0.020 1 83 40 18 ALA HB H 1.780 0.020 1 84 42 20 ALA HB H 0.206 0.020 1 85 43 21 GLN HB2 H 1.950 0.020 2 86 43 21 GLN HB3 H 1.810 0.020 2 87 43 21 GLN HG2 H 2.251 0.020 2 88 43 21 GLN HG3 H 2.169 0.020 2 89 43 21 GLN HE21 H 7.375 0.020 1 90 43 21 GLN HE22 H 6.701 0.020 1 91 45 23 GLU HB2 H 2.098 0.020 2 92 45 23 GLU HB3 H 1.825 0.020 2 93 45 23 GLU HG2 H 2.181 0.020 2 94 45 23 GLU HG3 H 2.135 0.020 2 95 46 24 MET HB2 H 1.684 0.020 1 96 46 24 MET HB3 H 1.684 0.020 1 97 46 24 MET HG2 H 2.330 0.020 2 98 46 24 MET HG3 H 2.248 0.020 2 99 46 24 MET HE H 2.020 0.020 1 100 47 25 PHE HB2 H 3.694 0.020 2 101 47 25 PHE HB3 H 2.096 0.020 2 102 47 25 PHE HD1 H 6.969 0.020 1 103 47 25 PHE HD2 H 6.969 0.020 1 104 47 25 PHE HE1 H 6.934 0.020 1 105 47 25 PHE HE2 H 6.934 0.020 1 106 47 25 PHE HZ H 6.624 0.020 1 107 48 26 THR HB H 4.733 0.020 1 108 48 26 THR HG2 H 1.311 0.020 1 109 49 27 VAL HB H 2.035 0.020 1 110 49 27 VAL HG1 H 0.997 0.020 2 111 49 27 VAL HG2 H 0.884 0.020 2 112 50 28 LYS HB2 H 1.885 0.020 2 113 50 28 LYS HB3 H 1.720 0.020 2 114 50 28 LYS HG2 H 1.484 0.020 2 115 50 28 LYS HG3 H 1.332 0.020 2 116 50 28 LYS HD2 H 1.661 0.020 2 117 50 28 LYS HD3 H 1.570 0.020 2 118 50 28 LYS HE2 H 2.960 0.020 2 119 50 28 LYS HE3 H 2.880 0.020 2 120 51 29 GLU HB2 H 2.939 0.020 2 121 51 29 GLU HB3 H 2.248 0.020 2 122 51 29 GLU HG2 H 2.531 0.020 2 123 51 29 GLU HG3 H 2.396 0.020 2 124 52 30 VAL HB H 2.399 0.020 1 125 52 30 VAL HG1 H 0.836 0.020 2 126 52 30 VAL HG2 H 0.816 0.020 2 127 53 31 MET HB2 H 2.650 0.020 2 128 53 31 MET HB3 H 2.542 0.020 2 129 53 31 MET HG2 H 2.167 0.020 1 130 53 31 MET HG3 H 2.167 0.020 1 131 53 31 MET HE H 1.534 0.020 1 132 54 32 HIS HB2 H 3.180 0.020 2 133 54 32 HIS HB3 H 3.073 0.020 2 134 54 32 HIS HD2 H 5.188 0.020 1 135 54 32 HIS HE1 H 7.628 0.020 1 136 55 33 TYR HB2 H 2.910 0.020 2 137 55 33 TYR HB3 H 2.717 0.020 2 138 55 33 TYR HD1 H 7.057 0.020 1 139 55 33 TYR HD2 H 7.057 0.020 1 140 55 33 TYR HE1 H 6.873 0.020 1 141 55 33 TYR HE2 H 6.873 0.020 1 142 56 34 LEU HB2 H 1.917 0.020 2 143 56 34 LEU HB3 H 1.720 0.020 2 144 56 34 LEU HG H 1.710 0.020 1 145 56 34 LEU HD1 H 0.783 0.020 2 146 56 34 LEU HD2 H 0.706 0.020 2 147 58 36 GLN HB2 H 2.163 0.020 1 148 58 36 GLN HB3 H 2.163 0.020 1 149 58 36 GLN HG2 H 2.021 0.020 1 150 58 36 GLN HG3 H 2.021 0.020 1 151 58 36 GLN HE21 H 7.519 0.020 1 152 58 36 GLN HE22 H 6.834 0.020 1 153 59 37 TYR HB2 H 3.224 0.020 2 154 59 37 TYR HB3 H 2.968 0.020 2 155 59 37 TYR HD1 H 6.746 0.020 1 156 59 37 TYR HD2 H 6.746 0.020 1 157 59 37 TYR HE1 H 6.673 0.020 1 158 59 37 TYR HE2 H 6.673 0.020 1 159 60 38 ILE HB H 1.463 0.020 1 160 60 38 ILE HG12 H 1.879 0.020 2 161 60 38 ILE HG13 H 0.600 0.020 2 162 60 38 ILE HG2 H 0.147 0.020 1 163 60 38 ILE HD1 H 0.671 0.020 1 164 61 39 MET HB2 H 2.645 0.020 2 165 61 39 MET HB3 H 2.377 0.020 2 166 61 39 MET HG2 H 2.131 0.020 1 167 61 39 MET HG3 H 2.131 0.020 1 168 61 39 MET HE H 1.707 0.020 1 169 62 40 VAL HB H 2.068 0.020 1 170 62 40 VAL HG1 H 1.017 0.020 2 171 62 40 VAL HG2 H 0.903 0.020 2 172 63 41 LYS HB2 H 1.495 0.020 2 173 63 41 LYS HB3 H 1.223 0.020 2 174 63 41 LYS HG2 H 0.842 0.020 1 175 63 41 LYS HG3 H 0.842 0.020 1 176 63 41 LYS HD2 H 1.199 0.020 2 177 63 41 LYS HD3 H 1.122 0.020 2 178 63 41 LYS HE2 H 2.742 0.020 1 179 63 41 LYS HE3 H 2.742 0.020 1 180 63 41 LYS HZ H 6.676 0.020 1 181 64 42 GLN HB2 H 1.916 0.020 1 182 64 42 GLN HB3 H 1.916 0.020 1 183 64 42 GLN HG2 H 2.061 0.020 1 184 64 42 GLN HG3 H 2.061 0.020 1 185 64 42 GLN HE21 H 7.509 0.020 1 186 64 42 GLN HE22 H 6.605 0.020 1 187 65 43 LEU HB2 H 1.655 0.020 2 188 65 43 LEU HB3 H 1.284 0.020 2 189 65 43 LEU HG H 1.282 0.020 1 190 65 43 LEU HD1 H 0.704 0.020 1 191 65 43 LEU HD2 H 0.704 0.020 1 192 66 44 TYR HB2 H 3.049 0.020 2 193 66 44 TYR HB3 H 1.839 0.020 2 194 66 44 TYR HD1 H 6.298 0.020 1 195 66 44 TYR HD2 H 6.298 0.020 1 196 66 44 TYR HE1 H 6.643 0.020 1 197 66 44 TYR HE2 H 6.643 0.020 1 198 67 45 ASP HB2 H 3.329 0.020 2 199 67 45 ASP HB3 H 2.447 0.020 2 200 68 46 GLN HB2 H 2.078 0.020 2 201 68 46 GLN HB3 H 1.963 0.020 2 202 68 46 GLN HG2 H 2.360 0.020 1 203 68 46 GLN HG3 H 2.360 0.020 1 204 68 46 GLN HE21 H 7.446 0.020 1 205 68 46 GLN HE22 H 6.590 0.020 1 206 69 47 GLN HB2 H 2.159 0.020 2 207 69 47 GLN HB3 H 2.066 0.020 2 208 69 47 GLN HG2 H 2.351 0.020 1 209 69 47 GLN HG3 H 2.351 0.020 1 210 69 47 GLN HE21 H 7.621 0.020 1 211 69 47 GLN HE22 H 6.804 0.020 1 212 70 48 GLU HB2 H 1.762 0.020 1 213 70 48 GLU HB3 H 1.762 0.020 1 214 70 48 GLU HG2 H 2.163 0.020 2 215 70 48 GLU HG3 H 2.021 0.020 2 216 71 49 GLN HB2 H 2.282 0.020 2 217 71 49 GLN HB3 H 1.714 0.020 2 218 71 49 GLN HG2 H 3.035 0.020 2 219 71 49 GLN HG3 H 2.653 0.020 2 220 71 49 GLN HE21 H 7.735 0.020 1 221 71 49 GLN HE22 H 6.861 0.020 1 222 72 50 HIS HB2 H 3.048 0.020 2 223 72 50 HIS HB3 H 2.762 0.020 2 224 72 50 HIS HD2 H 7.270 0.020 1 225 72 50 HIS HE1 H 7.744 0.020 1 226 73 51 MET HB2 H 1.924 0.020 2 227 73 51 MET HB3 H 1.474 0.020 2 228 73 51 MET HG2 H 1.400 0.020 1 229 73 51 MET HG3 H 1.400 0.020 1 230 73 51 MET HE H 1.667 0.020 1 231 74 52 VAL HB H 0.887 0.020 1 232 74 52 VAL HG1 H 0.478 0.020 2 233 74 52 VAL HG2 H 0.378 0.020 2 234 75 53 TYR HB2 H 3.116 0.020 2 235 75 53 TYR HB3 H 2.768 0.020 2 236 75 53 TYR HD1 H 6.993 0.020 1 237 75 53 TYR HD2 H 6.993 0.020 1 238 75 53 TYR HE1 H 6.723 0.020 1 239 75 53 TYR HE2 H 6.723 0.020 1 240 76 54 CYS HB2 H 3.234 0.020 2 241 76 54 CYS HB3 H 2.227 0.020 2 242 79 57 ASP HB2 H 2.567 0.020 2 243 79 57 ASP HB3 H 2.400 0.020 2 244 80 58 LEU HB2 H 1.603 0.020 2 245 80 58 LEU HB3 H 1.477 0.020 2 246 80 58 LEU HG H 1.582 0.020 1 247 80 58 LEU HD1 H 0.849 0.020 1 248 80 58 LEU HD2 H 0.849 0.020 1 249 81 59 LEU HB2 H 1.744 0.020 2 250 81 59 LEU HB3 H 1.481 0.020 2 251 81 59 LEU HG H 1.630 0.020 1 252 81 59 LEU HD1 H 0.845 0.020 2 253 81 59 LEU HD2 H 0.706 0.020 2 254 83 61 GLU HB2 H 2.085 0.020 1 255 83 61 GLU HB3 H 2.085 0.020 1 256 83 61 GLU HG2 H 2.238 0.020 2 257 83 61 GLU HG3 H 2.109 0.020 2 258 84 62 LEU HB2 H 1.605 0.020 2 259 84 62 LEU HB3 H 1.507 0.020 2 260 84 62 LEU HG H 1.488 0.020 1 261 84 62 LEU HD1 H 0.671 0.020 2 262 84 62 LEU HD2 H 0.671 0.020 1 263 85 63 LEU HB2 H 1.759 0.020 2 264 85 63 LEU HB3 H 1.213 0.020 2 265 85 63 LEU HG H 1.582 0.020 1 266 85 63 LEU HD1 H 0.467 0.020 2 267 85 63 LEU HD2 H 0.394 0.020 2 268 87 65 ARG HB2 H 2.128 0.020 2 269 87 65 ARG HB3 H 1.472 0.020 2 270 87 65 ARG HG2 H 1.527 0.020 2 271 87 65 ARG HG3 H 1.383 0.020 2 272 87 65 ARG HD2 H 3.258 0.020 1 273 87 65 ARG HD3 H 3.258 0.020 1 274 87 65 ARG HE H 6.775 0.020 1 275 88 66 GLN HB2 H 2.223 0.020 2 276 88 66 GLN HB3 H 2.037 0.020 2 277 88 66 GLN HG2 H 2.371 0.020 1 278 88 66 GLN HG3 H 2.371 0.020 1 279 89 67 SER HB2 H 3.881 0.020 2 280 89 67 SER HB3 H 3.350 0.020 2 281 90 68 PHE HB2 H 3.320 0.020 2 282 90 68 PHE HB3 H 2.902 0.020 2 283 90 68 PHE HD1 H 6.907 0.020 1 284 90 68 PHE HD2 H 6.907 0.020 1 285 90 68 PHE HE1 H 6.986 0.020 1 286 90 68 PHE HE2 H 6.986 0.020 1 287 90 68 PHE HZ H 7.152 0.020 1 288 91 69 SER HB2 H 4.103 0.020 2 289 91 69 SER HB3 H 3.624 0.020 2 290 92 70 VAL HB H 2.092 0.020 1 291 92 70 VAL HG1 H 1.271 0.020 2 292 92 70 VAL HG2 H 1.071 0.020 2 293 93 71 LYS HB2 H 1.825 0.020 2 294 93 71 LYS HB3 H 1.358 0.020 2 295 93 71 LYS HG2 H 1.202 0.020 2 296 93 71 LYS HG3 H 1.046 0.020 2 297 93 71 LYS HD2 H 1.286 0.020 2 298 93 71 LYS HD3 H 1.059 0.020 2 299 93 71 LYS HE2 H 2.405 0.020 1 300 93 71 LYS HE3 H 2.405 0.020 1 301 93 71 LYS HZ H 7.097 0.020 1 302 94 72 ASP HB2 H 2.810 0.020 2 303 94 72 ASP HB3 H 2.476 0.020 2 304 95 73 PRO HB2 H 2.043 0.020 1 305 95 73 PRO HB3 H 2.043 0.020 1 306 95 73 PRO HG2 H 1.971 0.020 2 307 95 73 PRO HG3 H 1.874 0.020 2 308 95 73 PRO HD2 H 3.702 0.020 2 309 95 73 PRO HD3 H 3.323 0.020 2 310 96 74 SER HB2 H 4.021 0.020 1 311 96 74 SER HB3 H 4.021 0.020 1 312 97 75 PRO HB2 H 2.276 0.020 2 313 97 75 PRO HB3 H 1.245 0.020 2 314 97 75 PRO HG2 H 2.043 0.020 2 315 97 75 PRO HG3 H 1.872 0.020 2 316 97 75 PRO HD2 H 3.894 0.020 2 317 97 75 PRO HD3 H 3.797 0.020 2 318 98 76 LEU HB2 H 1.540 0.020 2 319 98 76 LEU HB3 H 0.860 0.020 2 320 98 76 LEU HG H 1.065 0.020 1 321 98 76 LEU HD1 H 0.521 0.020 2 322 98 76 LEU HD2 H 0.662 0.020 2 323 99 77 TYR HB2 H 3.099 0.020 2 324 99 77 TYR HB3 H 2.810 0.020 2 325 99 77 TYR HD1 H 7.023 0.020 1 326 99 77 TYR HD2 H 7.023 0.020 1 327 99 77 TYR HE1 H 6.753 0.020 1 328 99 77 TYR HE2 H 6.753 0.020 1 329 100 78 ASP HB2 H 2.616 0.020 2 330 100 78 ASP HB3 H 2.556 0.020 2 331 101 79 MET HB2 H 2.294 0.020 2 332 101 79 MET HB3 H 2.097 0.020 2 333 101 79 MET HG2 H 2.196 0.020 1 334 101 79 MET HG3 H 2.196 0.020 1 335 101 79 MET HE H 1.702 0.020 1 336 102 80 LEU HB2 H 1.916 0.020 2 337 102 80 LEU HB3 H 1.346 0.020 2 338 102 80 LEU HG H 1.702 0.020 1 339 102 80 LEU HD1 H 0.671 0.020 2 340 102 80 LEU HD2 H 0.653 0.020 2 341 103 81 ARG HB2 H 1.979 0.020 2 342 103 81 ARG HB3 H 1.920 0.020 2 343 103 81 ARG HG2 H 1.797 0.020 2 344 103 81 ARG HG3 H 1.663 0.020 2 345 103 81 ARG HD2 H 3.204 0.020 1 346 103 81 ARG HD3 H 3.204 0.020 1 347 103 81 ARG HE H 7.208 0.020 1 348 104 82 LYS HB2 H 1.879 0.020 2 349 104 82 LYS HB3 H 1.732 0.020 2 350 104 82 LYS HG2 H 1.548 0.020 2 351 104 82 LYS HG3 H 1.410 0.020 2 352 104 82 LYS HD2 H 1.750 0.020 1 353 104 82 LYS HD3 H 1.750 0.020 1 354 104 82 LYS HE2 H 2.890 0.020 2 355 104 82 LYS HE3 H 2.803 0.020 2 356 105 83 ASN HB2 H 2.721 0.020 2 357 105 83 ASN HB3 H 2.423 0.020 2 358 105 83 ASN HD21 H 7.569 0.020 1 359 105 83 ASN HD22 H 7.099 0.020 1 360 106 84 LEU HB2 H 1.968 0.020 2 361 106 84 LEU HB3 H 0.902 0.020 2 362 106 84 LEU HG H 1.861 0.020 1 363 106 84 LEU HD1 H 0.712 0.020 2 364 106 84 LEU HD2 H 0.688 0.020 2 365 107 85 VAL HB H 2.175 0.020 1 366 107 85 VAL HG1 H 0.879 0.020 2 367 107 85 VAL HG2 H 0.921 0.020 2 368 108 86 THR HB H 4.122 0.020 1 369 108 86 THR HG2 H 1.175 0.020 1 370 109 87 LEU HB2 H 1.547 0.020 1 371 109 87 LEU HB3 H 1.547 0.020 1 372 109 87 LEU HG H 1.587 0.020 1 373 109 87 LEU HD1 H 0.798 0.020 2 374 109 87 LEU HD2 H 0.788 0.020 2 375 110 88 ALA HB H 1.341 0.020 1 376 111 89 THR HB H 4.176 0.020 1 377 111 89 THR HG2 H 1.092 0.020 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CYANA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCACB' 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 entity_2 _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 15 1 SER HB2 H 3.945 0.020 1 2 15 1 SER HB3 H 3.945 0.020 1 3 16 2 GLN HB2 H 2.049 0.020 2 4 16 2 GLN HB3 H 1.947 0.020 2 5 16 2 GLN HG2 H 2.292 0.020 1 6 16 2 GLN HG3 H 2.292 0.020 1 7 16 2 GLN HE21 H 6.480 0.020 1 8 16 2 GLN HE22 H 7.157 0.020 1 9 17 3 GLU HB2 H 1.875 0.020 1 10 17 3 GLU HB3 H 1.875 0.020 1 11 17 3 GLU HG2 H 2.172 0.020 1 12 17 3 GLU HG3 H 2.172 0.020 1 13 18 4 THR HB H 4.065 0.020 1 14 18 4 THR HG2 H 1.179 0.020 1 15 19 5 PHE HB2 H 2.598 0.020 2 16 19 5 PHE HB3 H 1.873 0.020 2 17 19 5 PHE HD1 H 7.046 0.020 1 18 19 5 PHE HD2 H 7.046 0.020 1 19 19 5 PHE HE1 H 6.815 0.020 1 20 19 5 PHE HE2 H 6.815 0.020 1 21 19 5 PHE HZ H 6.349 0.020 1 22 20 6 SER HB2 H 3.785 0.020 2 23 20 6 SER HB3 H 3.652 0.020 2 24 21 7 ASP HB2 H 2.760 0.020 2 25 21 7 ASP HB3 H 2.520 0.020 2 26 22 8 LEU HB2 H 1.629 0.020 2 27 22 8 LEU HB3 H 1.057 0.020 2 28 22 8 LEU HG H 1.577 0.020 1 29 22 8 LEU HD1 H 0.650 0.020 2 30 22 8 LEU HD2 H 0.589 0.020 2 31 23 9 TRP HB2 H 2.671 0.020 2 32 23 9 TRP HB3 H 2.290 0.020 2 33 23 9 TRP HD1 H 6.922 0.020 1 34 23 9 TRP HE1 H 9.603 0.020 1 35 23 9 TRP HE3 H 7.216 0.020 1 36 23 9 TRP HZ2 H 7.531 0.020 1 37 23 9 TRP HZ3 H 6.881 0.020 1 38 23 9 TRP HH2 H 6.805 0.020 1 39 24 10 LYS HB2 H 1.865 0.020 2 40 24 10 LYS HB3 H 1.574 0.020 2 41 24 10 LYS HG2 H 1.201 0.020 1 42 24 10 LYS HG3 H 1.201 0.020 1 43 24 10 LYS HD2 H 1.562 0.020 1 44 24 10 LYS HD3 H 1.562 0.020 1 45 24 10 LYS HE2 H 2.890 0.020 1 46 24 10 LYS HE3 H 2.890 0.020 1 47 25 11 LEU HB2 H 1.676 0.020 2 48 25 11 LEU HB3 H 1.503 0.020 2 49 25 11 LEU HG H 1.633 0.020 1 50 25 11 LEU HD1 H 0.793 0.020 2 51 25 11 LEU HD2 H 0.722 0.020 2 52 26 12 LEU HB2 H 1.326 0.020 2 53 26 12 LEU HB3 H 1.224 0.020 2 54 26 12 LEU HG H 1.105 0.020 1 55 26 12 LEU HD1 H 0.630 0.020 2 56 26 12 LEU HD2 H -0.237 0.020 2 57 27 13 PRO HB2 H 2.267 0.020 1 58 27 13 PRO HB3 H 2.267 0.020 1 59 27 13 PRO HG2 H 1.956 0.020 2 60 27 13 PRO HG3 H 1.890 0.020 2 61 27 13 PRO HD2 H 3.684 0.020 2 62 27 13 PRO HD3 H 3.511 0.020 2 63 28 14 GLU HB2 H 1.949 0.020 2 64 28 14 GLU HB3 H 1.852 0.020 2 65 28 14 GLU HG2 H 2.188 0.020 2 66 28 14 GLU HG3 H 2.110 0.020 2 67 29 15 ASN HB2 H 2.505 0.020 2 68 29 15 ASN HB3 H 2.380 0.020 2 69 29 15 ASN HD21 H 6.815 0.020 1 70 29 15 ASN HD22 H 6.345 0.020 1 stop_ save_