data_5801 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural analysis of an EGF/TGF-alpha chimera with unique ErbB binding specificity ; _BMRB_accession_number 5801 _BMRB_flat_file_name bmr5801.str _Entry_type original _Submission_date 2003-05-19 _Accession_date 2003-05-19 _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 Wingens Miriam . . 2 Walma Tine . . 3 'van Ingen' Hugo . . 4 Stortelers Catelijne . . 5 'van Leeuwen' Jeroen E.M. . 6 'van Zoelen' Everardus J.J. . 7 Vuister Geerten W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 heteronucl_NOE 1 T1_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 298 "15N chemical shifts" 56 "coupling constants" 51 "T1 relaxation values" 52 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-10-13 original author . stop_ _Original_release_date 2003-10-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Analysis of an Epidermal Growth Factor/Transforming Growth Factor-alpha Chimera with Unique ErbB Binding Specificity specificity ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22877075 _PubMed_ID 12869572 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wingens Miriam . . 2 Walma Tine . . 3 'van Ingen' Hugo . . 4 Stortelers Catelijne . . 5 'van Leeuwen' Jeroen E.M. . 6 'van Zoelen' Everardus J.J. . 7 Vuister Geerten W. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 278 _Journal_issue 40 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 39114 _Page_last 39123 _Year 2003 _Details . loop_ _Keyword EGF ErbB TGF-alpha stop_ save_ ################################## # Molecular system description # ################################## save_system_T1E _Saveframe_category molecular_system _Mol_system_name T1E _Abbreviation_common T1E _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label T1E $T1E stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_T1E _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common T1E _Abbreviation_common T1E _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 54 _Mol_residue_sequence ; VVSHFNDCPLSHDGYCLHDG VCMYIEALDKYACNCVVGYI GERCQYRDLKWWEL ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 VAL 3 SER 4 HIS 5 PHE 6 ASN 7 ASP 8 CYS 9 PRO 10 LEU 11 SER 12 HIS 13 ASP 14 GLY 15 TYR 16 CYS 17 LEU 18 HIS 19 ASP 20 GLY 21 VAL 22 CYS 23 MET 24 TYR 25 ILE 26 GLU 27 ALA 28 LEU 29 ASP 30 LYS 31 TYR 32 ALA 33 CYS 34 ASN 35 CYS 36 VAL 37 VAL 38 GLY 39 TYR 40 ILE 41 GLY 42 GLU 43 ARG 44 CYS 45 GLN 46 TYR 47 ARG 48 ASP 49 LEU 50 LYS 51 TRP 52 TRP 53 GLU 54 LEU stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1P9J 'Solution Structure And Dynamics Of The EgfTGF-Alpha Chimera T1e' 100.00 54 100.00 100.00 3.72e-24 REF XP_001088957 'PREDICTED: epidermal growth factor (beta-urogastrone) [Macaca mulatta]' 87.04 1208 100.00 100.00 1.70e-21 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $T1E 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_type _Vector_name _Details $T1E 'recombinant technology' 'P. pastoris' Pichia pastoris X33 plasmid pPICZalphaA 'genome integration' 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 $T1E 0.8 mM [U-15N] K2HPO4/KH2PO4 50 mM . stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Saveframe_category software _Name NMRPipe _Version 1.8 loop_ _Task 'spectral processing' stop_ _Details 'Delaglio et al. (1995), J Biomol NMR 6 277-293' save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.2 loop_ _Task assignment 'peak integration' stop_ _Details 'Bartels et al. (1995), J Biomol NMR 6 1-10' save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.851 loop_ _Task 'restrained molecular dynamics' stop_ _Details 'Brunger (1996), Yale University Press' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityInova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_set_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.3 0.2 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_set_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name T1E _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 . 1 VAL H H 8.311 0.000 1 2 . 1 VAL HA H 4.136 0.001 1 3 . 1 VAL HB H 2.047 0.001 1 4 . 1 VAL HG1 H 0.973 0.001 1 5 . 1 VAL HG2 H 0.973 0.001 1 6 . 1 VAL N N 121.039 0.002 1 7 . 2 VAL H H 8.301 0.005 1 8 . 2 VAL HA H 4.139 0.004 1 9 . 2 VAL HB H 2.048 0.002 1 10 . 2 VAL HG1 H 0.927 0.003 1 11 . 2 VAL HG2 H 0.927 0.003 1 12 . 2 VAL N N 124.902 0.006 1 13 . 3 SER H H 8.370 0.000 1 14 . 3 SER HA H 4.419 0.001 1 15 . 3 SER HB2 H 3.774 0.001 2 16 . 3 SER HB3 H 3.727 0.002 2 17 . 3 SER N N 119.847 0.016 1 18 . 4 HIS H H 8.481 0.000 1 19 . 4 HIS HA H 4.442 0.001 1 20 . 4 HIS HB2 H 3.777 0.001 2 21 . 4 HIS HB3 H 3.731 0.001 2 22 . 4 HIS HD2 H 8.385 0.001 2 23 . 4 HIS N N 120.296 0.013 1 24 . 5 PHE H H 8.238 0.000 1 25 . 5 PHE HA H 4.773 0.005 1 26 . 5 PHE HB2 H 3.162 0.002 2 27 . 5 PHE HB3 H 3.009 0.002 2 28 . 5 PHE HD1 H 7.235 0.001 1 29 . 5 PHE HD2 H 7.235 0.001 1 30 . 5 PHE HE1 H 7.366 0.002 1 31 . 5 PHE HE2 H 7.366 0.002 1 32 . 5 PHE N N 121.109 0.017 1 33 . 6 ASN H H 8.649 0.012 1 34 . 6 ASN HA H 4.931 0.003 1 35 . 6 ASN HB2 H 3.000 0.002 2 36 . 6 ASN HB3 H 2.843 0.000 2 37 . 6 ASN HD21 H 6.991 0.000 2 38 . 6 ASN HD22 H 7.648 0.000 2 39 . 6 ASN N N 119.595 0.000 1 40 . 7 ASP H H 8.277 0.004 1 41 . 7 ASP HA H 4.765 0.002 1 42 . 7 ASP HB2 H 2.810 0.003 2 43 . 7 ASP HB3 H 2.656 0.003 2 44 . 7 ASP N N 120.406 0.013 1 45 . 8 CYS H H 8.594 0.000 1 46 . 8 CYS HA H 4.432 0.001 1 47 . 8 CYS HB2 H 3.157 0.002 2 48 . 8 CYS HB3 H 3.003 0.002 2 49 . 8 CYS N N 118.712 0.000 1 50 . 9 PRO HA H 4.469 0.005 1 51 . 9 PRO HB2 H 2.198 0.003 2 52 . 9 PRO HB3 H 1.959 0.003 2 53 . 9 PRO HG2 H 1.712 0.003 1 54 . 9 PRO HG3 H 1.712 0.003 1 55 . 9 PRO HD2 H 3.258 0.001 2 56 . 9 PRO HD3 H 2.887 0.001 2 57 . 10 LEU H H 8.363 0.000 1 58 . 10 LEU HA H 4.125 0.001 1 59 . 10 LEU HB2 H 1.633 0.002 1 60 . 10 LEU HB3 H 1.633 0.002 1 61 . 10 LEU HD1 H 0.902 0.003 1 62 . 10 LEU HD2 H 0.902 0.003 1 63 . 10 LEU N N 122.888 0.001 1 64 . 11 SER H H 8.131 0.000 1 65 . 11 SER HA H 4.204 0.001 1 66 . 11 SER HB2 H 3.963 0.002 2 67 . 11 SER HB3 H 3.922 0.001 2 68 . 11 SER N N 113.326 0.006 1 69 . 12 HIS H H 8.429 0.000 1 70 . 12 HIS HA H 4.776 0.000 1 71 . 12 HIS HB2 H 3.089 0.003 1 72 . 12 HIS HB3 H 3.089 0.003 1 73 . 12 HIS N N 120.552 0.004 1 74 . 13 ASP H H 8.019 0.000 1 75 . 13 ASP HA H 4.542 0.000 1 76 . 13 ASP HB2 H 2.748 0.002 2 77 . 13 ASP HB3 H 2.671 0.006 2 78 . 13 ASP N N 122.639 0.013 1 79 . 14 GLY H H 8.561 0.000 1 80 . 14 GLY HA2 H 3.901 0.000 1 81 . 14 GLY HA3 H 3.901 0.000 1 82 . 14 GLY N N 111.497 0.018 1 83 . 15 TYR H H 7.814 0.000 1 84 . 15 TYR HA H 4.061 0.004 1 85 . 15 TYR HB2 H 3.059 0.001 2 86 . 15 TYR HB3 H 2.905 0.002 2 87 . 15 TYR HD1 H 7.036 0.004 1 88 . 15 TYR HD2 H 7.036 0.004 1 89 . 15 TYR HE1 H 6.753 0.000 1 90 . 15 TYR HE2 H 6.753 0.000 1 91 . 15 TYR N N 121.207 0.009 1 92 . 16 CYS H H 8.652 0.000 1 93 . 16 CYS HA H 4.370 0.003 1 94 . 16 CYS HB2 H 2.669 0.004 2 95 . 16 CYS HB3 H 2.394 0.003 2 96 . 16 CYS N N 115.013 0.006 1 97 . 17 LEU H H 8.075 0.000 1 98 . 17 LEU HA H 4.069 0.000 1 99 . 17 LEU HB2 H 1.562 0.002 2 100 . 17 LEU HB3 H 1.490 0.002 2 101 . 17 LEU HD1 H 0.737 0.002 2 102 . 17 LEU HD2 H 0.657 0.005 2 103 . 17 LEU N N 123.756 0.017 1 104 . 18 HIS H H 8.670 0.000 1 105 . 18 HIS HA H 3.904 0.002 1 106 . 18 HIS HB2 H 2.386 0.002 2 107 . 18 HIS HB3 H 2.245 0.001 2 108 . 18 HIS N N 114.140 0.009 1 109 . 19 ASP H H 8.862 0.000 1 110 . 19 ASP HA H 4.253 0.002 1 111 . 19 ASP HB2 H 2.960 0.002 1 112 . 19 ASP HB3 H 2.960 0.002 1 113 . 19 ASP N N 113.571 0.001 1 114 . 20 GLY H H 7.285 0.000 1 115 . 20 GLY HA2 H 4.338 0.005 2 116 . 20 GLY HA3 H 3.432 0.002 2 117 . 20 GLY N N 124.896 0.000 1 118 . 21 VAL H H 8.132 0.000 1 119 . 21 VAL HA H 4.336 0.001 1 120 . 21 VAL HB H 2.059 0.004 1 121 . 21 VAL HG1 H 1.060 0.003 2 122 . 21 VAL HG2 H 1.030 0.001 2 123 . 21 VAL N N 120.079 0.003 1 124 . 22 CYS H H 8.992 0.000 1 125 . 22 CYS HA H 5.116 0.002 1 126 . 22 CYS HB2 H 3.332 0.001 2 127 . 22 CYS HB3 H 3.298 0.002 2 128 . 22 CYS N N 129.150 0.006 1 129 . 23 MET H H 9.400 0.000 1 130 . 23 MET HA H 4.962 0.000 1 131 . 23 MET HB2 H 1.981 0.001 1 132 . 23 MET HB3 H 1.981 0.001 1 133 . 23 MET HG2 H 2.395 0.003 1 134 . 23 MET HG3 H 2.395 0.003 1 135 . 23 MET N N 127.796 0.014 1 136 . 24 TYR H H 8.795 0.000 1 137 . 24 TYR HA H 4.655 0.001 1 138 . 24 TYR HB2 H 2.665 0.003 1 139 . 24 TYR HB3 H 2.665 0.003 1 140 . 24 TYR HD1 H 6.208 0.001 1 141 . 24 TYR HD2 H 6.208 0.001 1 142 . 24 TYR HE1 H 6.411 0.002 1 143 . 24 TYR HE2 H 6.411 0.002 1 144 . 24 TYR N N 123.134 0.007 1 145 . 25 ILE H H 8.493 0.000 1 146 . 25 ILE HA H 4.050 0.002 1 147 . 25 ILE HB H 1.756 0.002 1 148 . 25 ILE HG12 H 1.383 0.003 2 149 . 25 ILE HG13 H 1.034 0.002 2 150 . 25 ILE HG2 H 0.827 0.001 1 151 . 25 ILE N N 129.316 0.005 1 152 . 26 GLU H H 8.385 0.000 1 153 . 26 GLU HA H 3.376 0.002 1 154 . 26 GLU HB2 H 2.012 0.001 2 155 . 26 GLU HB3 H 1.971 0.002 2 156 . 26 GLU HG2 H 2.370 0.003 2 157 . 26 GLU HG3 H 2.259 0.003 2 158 . 26 GLU N N 129.565 0.017 1 159 . 27 ALA H H 8.818 0.000 1 160 . 27 ALA HA H 4.065 0.003 1 161 . 27 ALA HB H 1.361 0.002 1 162 . 27 ALA N N 119.034 0.001 1 163 . 28 LEU H H 6.522 0.000 1 164 . 28 LEU HA H 4.456 0.000 1 165 . 28 LEU HB2 H 1.597 0.003 2 166 . 28 LEU HB3 H 1.257 0.002 2 167 . 28 LEU HG H 1.478 0.004 1 168 . 28 LEU HD1 H 0.877 0.003 2 169 . 28 LEU HD2 H 0.816 0.003 2 170 . 28 LEU N N 112.296 0.016 1 171 . 29 ASP H H 7.840 0.000 1 172 . 29 ASP HA H 4.013 0.002 1 173 . 29 ASP HB2 H 3.175 0.002 2 174 . 29 ASP HB3 H 2.433 0.001 2 175 . 29 ASP N N 120.321 0.005 1 176 . 30 LYS H H 6.832 0.000 1 177 . 30 LYS HA H 4.727 0.001 1 178 . 30 LYS HB2 H 1.706 0.002 1 179 . 30 LYS HB3 H 1.706 0.002 1 180 . 30 LYS HG2 H 1.309 0.002 1 181 . 30 LYS HG3 H 1.309 0.002 1 182 . 30 LYS HD2 H 1.590 0.002 1 183 . 30 LYS HD3 H 1.590 0.002 1 184 . 30 LYS HE2 H 3.039 0.001 2 185 . 30 LYS HE3 H 2.999 0.004 2 186 . 30 LYS N N 114.698 0.005 1 187 . 31 TYR H H 8.578 0.000 1 188 . 31 TYR HA H 4.884 0.800 1 189 . 31 TYR HB2 H 2.742 0.003 2 190 . 31 TYR HB3 H 2.619 0.003 2 191 . 31 TYR HD1 H 7.002 0.002 1 192 . 31 TYR HD2 H 7.002 0.002 1 193 . 31 TYR HE1 H 6.432 0.002 1 194 . 31 TYR HE2 H 6.432 0.002 1 195 . 31 TYR N N 121.609 0.013 1 196 . 32 ALA H H 9.357 0.003 1 197 . 32 ALA HA H 4.955 0.002 1 198 . 32 ALA HB H 1.424 0.002 1 199 . 32 ALA N N 125.707 0.015 1 200 . 33 CYS H H 8.901 0.000 1 201 . 33 CYS HA H 5.360 0.000 1 202 . 33 CYS HB2 H 2.850 0.001 2 203 . 33 CYS HB3 H 2.623 0.003 2 204 . 33 CYS N N 115.583 0.003 1 205 . 34 ASN H H 9.543 0.000 1 206 . 34 ASN HA H 5.088 0.000 1 207 . 34 ASN HB2 H 3.023 0.001 2 208 . 34 ASN HB3 H 2.757 0.002 2 209 . 34 ASN HD21 H 6.845 0.000 2 210 . 34 ASN HD22 H 7.307 0.000 2 211 . 34 ASN N N 124.503 0.013 1 212 . 34 ASN ND2 N 111.164 0.003 1 213 . 35 CYS H H 8.946 0.000 1 214 . 35 CYS HA H 4.795 0.000 1 215 . 35 CYS HB2 H 3.349 0.001 2 216 . 35 CYS HB3 H 2.758 0.002 2 217 . 35 CYS N N 124.808 0.010 1 218 . 36 VAL H H 8.732 0.000 1 219 . 36 VAL HA H 4.156 0.003 1 220 . 36 VAL HB H 2.231 0.001 1 221 . 36 VAL HG1 H 1.181 0.001 2 222 . 36 VAL HG2 H 1.124 0.001 2 223 . 36 VAL N N 121.763 0.001 1 224 . 37 VAL H H 7.888 0.000 1 225 . 37 VAL HA H 3.608 0.003 1 226 . 37 VAL HB H 1.721 0.004 1 227 . 37 VAL HG1 H 0.824 0.002 2 228 . 37 VAL HG2 H 0.614 0.002 2 229 . 37 VAL N N 121.924 0.000 1 230 . 38 GLY H H 8.480 0.000 1 231 . 38 GLY HA2 H 4.090 0.004 2 232 . 38 GLY HA3 H 3.165 0.003 2 233 . 38 GLY N N 112.775 0.013 1 234 . 39 TYR H H 8.267 0.000 1 235 . 39 TYR HA H 5.455 0.003 1 236 . 39 TYR HB2 H 2.995 0.029 2 237 . 39 TYR HB3 H 2.886 0.003 2 238 . 39 TYR HD1 H 6.748 0.000 1 239 . 39 TYR HD2 H 6.748 0.000 1 240 . 39 TYR HE1 H 6.285 0.003 1 241 . 39 TYR HE2 H 6.285 0.003 1 242 . 39 TYR N N 121.763 0.001 1 243 . 40 ILE H H 9.312 0.001 1 244 . 40 ILE HA H 4.888 0.000 1 245 . 40 ILE HB H 2.104 0.001 1 246 . 40 ILE HG12 H 0.970 0.000 2 247 . 40 ILE HG13 H 0.924 0.002 2 248 . 40 ILE HG2 H 1.456 0.000 1 249 . 40 ILE N N 116.301 0.004 1 250 . 41 GLY H H 8.074 0.000 1 251 . 41 GLY HA2 H 5.008 0.001 2 252 . 41 GLY HA3 H 4.005 0.003 2 253 . 41 GLY N N 127.707 0.000 1 254 . 42 GLU H H 9.490 0.000 1 255 . 42 GLU HA H 4.235 0.000 1 256 . 42 GLU HB2 H 2.248 0.003 1 257 . 42 GLU HB3 H 2.248 0.003 1 258 . 42 GLU HG2 H 2.599 0.002 2 259 . 42 GLU HG3 H 2.451 0.003 2 260 . 42 GLU N N 123.772 0.001 1 261 . 43 ARG H H 8.495 0.000 1 262 . 43 ARG HA H 4.856 0.003 1 263 . 43 ARG HB2 H 2.263 0.000 1 264 . 43 ARG HB3 H 2.263 0.000 1 265 . 43 ARG HG2 H 1.315 0.000 2 266 . 43 ARG HG3 H 0.957 0.002 2 267 . 43 ARG HD2 H 2.882 0.000 2 268 . 43 ARG HD3 H 2.788 0.000 2 269 . 43 ARG HE H 7.164 0.006 1 270 . 43 ARG N N 114.790 0.011 1 271 . 44 CYS H H 7.828 0.000 1 272 . 44 CYS HA H 4.018 0.003 1 273 . 44 CYS HB2 H 3.511 0.002 2 274 . 44 CYS HB3 H 3.167 0.003 2 275 . 44 CYS N N 112.299 0.015 1 276 . 45 GLN H H 9.769 0.002 1 277 . 45 GLN HA H 4.110 0.000 1 278 . 45 GLN HB2 H 1.798 0.002 2 279 . 45 GLN HB3 H 1.459 0.001 2 280 . 45 GLN HG2 H 1.925 0.002 1 281 . 45 GLN HG3 H 1.925 0.002 1 282 . 45 GLN HE21 H 6.989 0.001 2 283 . 45 GLN HE22 H 7.374 0.001 2 284 . 45 GLN N N 117.186 0.000 1 285 . 46 TYR H H 8.778 0.000 1 286 . 46 TYR HA H 5.242 0.002 1 287 . 46 TYR HB2 H 3.185 0.002 2 288 . 46 TYR HB3 H 2.707 0.001 2 289 . 46 TYR HD1 H 7.120 0.000 1 290 . 46 TYR HD2 H 7.120 0.000 1 291 . 46 TYR HE1 H 6.942 0.000 1 292 . 46 TYR HE2 H 6.942 0.000 1 293 . 46 TYR N N 122.244 0.005 1 294 . 47 ARG H H 8.765 0.000 1 295 . 47 ARG HA H 4.302 0.001 1 296 . 47 ARG HB2 H 1.594 0.001 2 297 . 47 ARG HB3 H 1.489 0.003 2 298 . 47 ARG HG2 H 1.173 0.002 1 299 . 47 ARG HG3 H 1.173 0.002 1 300 . 47 ARG HD2 H 2.565 0.001 2 301 . 47 ARG HD3 H 2.543 0.000 2 302 . 47 ARG N N 121.539 0.018 1 303 . 48 ASP H H 8.296 0.000 1 304 . 48 ASP HA H 4.576 0.001 1 305 . 48 ASP HB2 H 2.712 0.002 2 306 . 48 ASP HB3 H 2.229 0.002 2 307 . 48 ASP N N 123.854 0.006 1 308 . 49 LEU H H 8.153 0.000 1 309 . 49 LEU HA H 4.182 0.001 1 310 . 49 LEU HB2 H 1.669 0.003 2 311 . 49 LEU HB3 H 1.568 0.004 2 312 . 49 LEU HD1 H 0.977 0.209 2 313 . 49 LEU HD2 H 0.812 0.002 2 314 . 49 LEU N N 125.462 0.009 1 315 . 50 LYS H H 8.306 0.000 1 316 . 50 LYS HA H 4.027 0.006 1 317 . 50 LYS HB2 H 1.573 0.005 1 318 . 50 LYS HB3 H 1.573 0.005 1 319 . 50 LYS HG2 H 1.367 0.003 2 320 . 50 LYS HG3 H 1.219 0.003 2 321 . 50 LYS HD2 H 1.478 0.002 1 322 . 50 LYS HD3 H 1.478 0.002 1 323 . 50 LYS HE2 H 2.924 0.000 1 324 . 50 LYS HE3 H 2.924 0.000 1 325 . 50 LYS N N 119.189 0.013 1 326 . 51 TRP H H 7.681 0.000 1 327 . 51 TRP HA H 4.281 0.003 1 328 . 51 TRP HB2 H 3.135 0.003 1 329 . 51 TRP HB3 H 3.135 0.003 1 330 . 51 TRP HD1 H 6.927 0.004 1 331 . 51 TRP HE1 H 10.056 0.000 1 332 . 51 TRP HZ2 H 7.405 0.004 1 333 . 51 TRP N N 119.676 0.001 1 334 . 51 TRP NE1 N 129.471 0.007 1 335 . 52 TRP H H 7.155 0.002 1 336 . 52 TRP HA H 4.330 0.008 1 337 . 52 TRP HB2 H 3.020 0.002 2 338 . 52 TRP HB3 H 2.949 0.006 2 339 . 52 TRP HD1 H 7.232 0.001 1 340 . 52 TRP HE1 H 10.070 0.000 1 341 . 52 TRP N N 118.077 0.009 1 342 . 52 TRP NE1 N 129.733 0.008 1 343 . 53 GLU H H 7.680 0.000 1 344 . 53 GLU HA H 4.265 0.000 1 345 . 53 GLU HB2 H 2.030 0.006 2 346 . 53 GLU HB3 H 1.882 0.002 2 347 . 53 GLU N N 120.802 0.002 1 348 . 54 LEU H H 7.492 0.000 1 349 . 54 LEU HA H 4.136 0.006 1 350 . 54 LEU HB2 H 1.602 0.002 1 351 . 54 LEU HB3 H 1.602 0.002 1 352 . 54 LEU HD1 H 0.880 0.002 1 353 . 54 LEU HD2 H 0.880 0.002 1 354 . 54 LEU N N 127.709 0.003 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_set_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name T1E _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 1 VAL H 1 VAL HA 7.58 . . 0.5 2 3JHNHA 2 VAL H 2 VAL HA 7.55 . . 0.5 3 3JHNHA 3 SER H 3 SER HA 7.13 . . 0.5 4 3JHNHA 4 HIS H 4 HIS HA 7.51 . . 0.5 5 3JHNHA 5 PHE H 5 PHE HA 7.62 . . 0.5 6 3JHNHA 6 ASN H 6 ASN HA 7.87 . . 0.5 7 3JHNHA 7 ASP H 7 ASP HA 6.18 . . 0.5 8 3JHNHA 10 LEU H 10 LEU HA 3.22 . . 0.5 9 3JHNHA 11 SER H 11 SER HA 4.73 . . 0.5 10 3JHNHA 13 ASP H 13 ASP HA 4.18 . . 0.5 11 3JHNHA 14 GLY H 14 GLY HA 8.10 . . 0.5 12 3JHNHA 15 TYR H 15 TYR HA 3.72 . . 0.5 13 3JHNHA 16 CYS H 16 CYS HA 8.18 . . 0.5 14 3JHNHA 17 LEU H 17 LEU HA 6.70 . . 0.5 15 3JHNHA 18 HIS H 18 HIS HA 6.41 . . 0.5 16 3JHNHA 19 ASP H 19 ASP HA 6.83 . . 0.5 17 3JHNHA 20 GLY H 20 GLY HA 5.00 . . 0.5 18 3JHNHA 20 GLY H 20 GLY HA 5.37 . . 0.5 19 3JHNHA 21 VAL H 21 VAL HA 9.09 . . 0.5 20 3JHNHA 22 CYS H 22 CYS HA 6.13 . . 0.5 21 3JHNHA 23 MET H 23 MET HA 8.49 . . 0.5 22 3JHNHA 24 TYR H 24 TYR HA 7.46 . . 0.5 23 3JHNHA 25 ILE H 25 ILE HA 9.37 . . 0.5 24 3JHNHA 26 GLU H 26 GLU HA 2.65 . . 0.5 25 3JHNHA 27 ALA H 27 ALA HA 2.71 . . 0.5 26 3JHNHA 28 LEU H 28 LEU HA 10.21 . . 0.5 27 3JHNHA 29 ASP H 29 ASP HA 7.32 . . 0.5 28 3JHNHA 30 LYS H 30 LYS HA 8.80 . . 0.5 29 3JHNHA 31 TYR H 31 TYR HA 9.02 . . 0.5 30 3JHNHA 32 ALA H 32 ALA HA 7.96 . . 0.5 31 3JHNHA 33 CYS H 33 CYS HA 8.38 . . 0.5 32 3JHNHA 34 ASN H 34 ASN HA 9.47 . . 0.5 33 3JHNHA 35 CYS H 35 CYS HA 6.00 . . 0.5 34 3JHNHA 36 VAL H 36 VAL HA 6.91 . . 0.5 35 3JHNHA 37 VAL H 37 VAL HA 2.71 . . 0.5 36 3JHNHA 38 GLY H 38 GLY HA 8.45 . . 0.5 37 3JHNHA 39 TYR H 39 TYR HA 9.57 . . 0.5 38 3JHNHA 40 ILE H 40 ILE HA 8.37 . . 0.5 39 3JHNHA 41 GLY H 41 GLY HA 8.92 . . 0.5 40 3JHNHA 42 GLU H 42 GLU HA 1.53 . . 0.5 41 3JHNHA 43 ARG H 43 ARG HA 9.50 . . 0.5 42 3JHNHA 44 CYS H 44 CYS HA 6.73 . . 0.5 43 3JHNHA 46 TYR H 46 TYR HA 10.06 . . 0.5 44 3JHNHA 47 ARG H 47 ARG HA 5.71 . . 0.5 45 3JHNHA 48 ASP H 48 ASP HA 7.28 . . 0.5 46 3JHNHA 49 LEU H 49 LEU HA 5.16 . . 0.5 47 3JHNHA 50 LYS H 50 LYS HA 6.68 . . 0.5 48 3JHNHA 51 TRP H 51 TRP HA 5.46 . . 0.5 49 3JHNHA 52 TRP H 52 TRP HA 7.49 . . 0.5 50 3JHNHA 53 GLU H 53 GLU HA 7.74 . . 0.5 51 3JHNHA 54 LEU H 54 LEU HA 7.50 . . 0.5 stop_ save_ save_T1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_set_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name T1E _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 1 VAL N 1.01 0.0077 2 2 VAL N 0.8374 0.0062 3 3 SER N 0.6976 0.0131 4 4 HIS N 0.8174 0.0187 5 5 PHE N 0.5647 0.0099 6 6 ASN N 0.5582 0.016 7 7 ASP N 0.5555 0.0278 8 8 CYS N 0.5744 0.0365 9 10 LEU N 0.563 0.0204 10 11 SER N 0.5273 0.0078 11 13 ASP N 0.517 0.0272 12 14 GLY N 0.5568 0.0181 13 15 TYR N 0.5369 0.0085 14 16 CYS N 0.5285 0.0065 15 17 LEU N 0.5045 0.006 16 18 HIS N 0.4882 0.0051 17 19 ASP N 0.4892 0.0043 18 20 GLY N 0.4969 0.0059 19 21 VAL N 0.5244 0.008 20 22 CYS N 0.5135 0.0057 21 23 MET N 0.5171 0.0104 22 24 TYR N 0.5245 0.0056 23 25 ILE N 0.5218 0.0057 24 26 GLU N 0.5299 0.0045 25 27 ALA N 0.5087 0.0034 26 28 LEU N 0.5307 0.0074 27 29 ASP N 0.5339 0.0042 28 30 LYS N 0.522 0.0061 29 31 TYR N 0.5259 0.0124 30 32 ALA N 0.5293 0.0069 31 33 CYS N 0.5709 0.009 32 34 ASN N 0.5366 0.0083 33 35 CYS N 0.5406 0.0059 34 36 VAL N 0.5096 0.0081 35 37 VAL N 0.5192 0.0042 36 38 GLY N 0.5279 0.0071 37 39 TYR N 0.4849 0.0052 38 40 ILE N 0.5066 0.0049 39 41 GLY N 0.5368 0.008 40 42 GLU N 0.4921 0.0074 41 43 ARG N 0.5197 0.0099 42 44 CYS N 0.4681 0.0064 43 45 GLN N 0.4924 0.0075 44 46 TYR N 0.4924 0.0075 45 47 ARG N 0.5444 0.0054 46 48 ASP N 0.5136 0.0057 47 49 LEU N 0.5865 0.0054 48 50 LYS N 0.5846 0.0041 49 51 TRP N 0.5575 0.0037 50 52 TRP N 0.569 0.0073 51 53 GLU N 0.5923 0.0034 52 54 LEU N 0.7744 0.0032 stop_ save_ save_heteronuclear_NOE_600 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_set_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name T1E _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type . _NOE_reference_value . _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 1 VAL -1.755 0.053 2 VAL -1.512 0.069 3 SER -1.220 0.196 4 HIS -1.457 0.135 5 PHE -0.741 0.075 6 ASN -0.537 0.065 7 ASP -0.486 0.054 8 CYS -0.418 0.081 10 LEU -0.338 0.036 11 SER -0.341 0.016 13 ASP -0.391 0.044 14 GLY -0.443 0.044 15 TYR -0.252 0.011 16 CYS -0.255 0.012 17 LEU -0.274 0.011 18 HIS -0.276 0.010 19 ASP -0.253 0.008 20 GLY -0.304 0.013 21 VAL -0.248 0.013 22 CYS -0.264 0.012 23 MET -0.235 0.016 24 TYR -0.331 0.015 25 ILE -0.330 0.016 26 GLU -0.294 0.011 27 ALA -0.328 0.010 28 LEU -0.361 0.025 29 ASP -0.365 0.014 30 LYS -0.328 0.018 31 TYR -0.344 0.031 32 ALA -0.335 0.017 33 CYS -0.314 0.019 34 ASN -0.250 0.013 35 CYS -0.281 0.011 36 VAL -0.242 0.013 37 VAL -0.279 0.010 38 GLY -0.331 0.018 39 TYR -0.268 0.011 40 ILE -0.223 0.008 41 GLY -0.323 0.018 42 GLU -0.276 0.013 43 ARG -0.237 0.015 44 CYS -0.259 0.012 45 GLN -0.272 0.014 46 TYR -0.271 0.015 47 ARG -0.282 0.011 48 ASP -0.344 0.016 49 LEU -0.408 0.019 50 LYS -0.528 0.023 51 TRP -0.541 0.022 52 TRP -0.558 0.041 53 GLU -0.726 0.046 54 LEU -1.188 0.080 stop_ save_