data_15231 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; ErbB2TM ; _BMRB_accession_number 15231 _BMRB_flat_file_name bmr15231.str _Entry_type original _Submission_date 2007-05-02 _Accession_date 2007-05-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'structure of ErbB2 TM domain dimer' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mineev Konstantin S. . 2 Bocharov Eduard V. . 3 Mineeva Eugenia A. . 4 Volynsky Pavel E. . 5 Arseniev Alexander S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 257 "13C chemical shifts" 160 "15N chemical shifts" 40 "coupling constants" 38 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-02-04 update BMRB 'correction of coupling table' 2008-07-02 update BMRB 'complete entry citation' 2008-02-20 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Spatial structure of the dimeric transmembrane domain of the growth factor receptor ErbB2 presumably corresponding to the receptor active state' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18178548 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bocharov Eduard V. . 2 Mineev Konstantin S. . 3 Volynsky Pavel E. . 4 Ermolyuk Y. S. . 5 Tkach E. N. . 6 Sobol A. G. . 7 Chupin V. V. . 8 Kirpichnikov M. P. . 9 Efremov R. G. . 10 Arseniev Alexander S. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 283 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6950 _Page_last 6956 _Year 2008 _Details . loop_ _Keyword ErbB2 'membrane dimer' 'protein kinase recepor' 'solution NMR' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ErbB2 dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ErbB2 chain A' $ErbB2 'ErbB2 chain B' $ErbB2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'ErbB2 chain A' 1 'ErbB2 chain B' stop_ _Database_query_date . _Details 'ErbB2 transmembrane segment dimer' save_ ######################## # Monomeric polymers # ######################## save_ErbB2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ErbB2 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'neureguline receptor' 'protein kinase receptor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 44 _Mol_residue_sequence ; GCPAEQRASPLTSIISAVVG ILLVVVLGVVFGILIKRRQQ KIRK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 41 GLY 2 42 CYS 3 43 PRO 4 44 ALA 5 45 GLU 6 46 GLN 7 47 ARG 8 48 ALA 9 49 SER 10 50 PRO 11 51 LEU 12 52 THR 13 53 SER 14 54 ILE 15 55 ILE 16 56 SER 17 57 ALA 18 58 VAL 19 59 VAL 20 60 GLY 21 61 ILE 22 62 LEU 23 63 LEU 24 64 VAL 25 65 VAL 26 66 VAL 27 67 LEU 28 68 GLY 29 69 VAL 30 70 VAL 31 71 PHE 32 72 GLY 33 73 ILE 34 74 LEU 35 75 ILE 36 76 LYS 37 77 ARG 38 78 ARG 39 79 GLN 40 80 GLN 41 81 LYS 42 82 ILE 43 83 ARG 44 84 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-06 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 2JWA "Erbb2 Transmembrane Segment Dimer Spatial Structure" 100.00 44 100.00 100.00 1.37e-19 PDB 2KS1 "Heterodimeric Association Of Transmembrane Domains Of Erbb1 Receptors Enabling Kinase Activation" 100.00 44 100.00 100.00 1.37e-19 DBJ BAG58195 "unnamed protein product [Homo sapiens]" 100.00 1240 100.00 100.00 3.72e-19 DBJ BAG62073 "unnamed protein product [Homo sapiens]" 100.00 979 100.00 100.00 4.84e-19 DBJ BAJ17684 "v-erb-b2 erythroblastic leukemia viral oncogene homolog 2, neuro/glioblastoma derived oncogene homolog [synthetic construct]" 100.00 1352 100.00 100.00 5.48e-19 EMBL CAA27060 "unnamed protein product [Homo sapiens]" 100.00 1255 100.00 100.00 4.41e-19 GB AAA75493 "HER2 receptor [Homo sapiens]" 100.00 1255 97.73 100.00 7.15e-19 GB AAI56756 "V-erb-b2 erythroblastic leukemia viral oncogene homolog 2, neuro/glioblastoma derived oncogene homolog (avian) [synthetic const" 100.00 1255 100.00 100.00 4.41e-19 GB AAI67147 "V-erb-b2 erythroblastic leukemia viral oncogene homolog 2, neuro/glioblastoma derived oncogene homolog (avian) [Homo sapiens]" 100.00 1255 100.00 100.00 4.41e-19 GB AAO18082 "v-erb-b2 erythroblastic leukemia viral oncogene homolog 2, neuro/glioblastoma derived oncogene homolog (avian) [Homo sapiens]" 100.00 1255 100.00 100.00 4.41e-19 GB AAX40997 "v-erb-b2 erythroblastic leukemia viral oncogene-like 2 [synthetic construct]" 100.00 1256 100.00 100.00 4.50e-19 PRF 1202345A "gene c-erbB2" 100.00 1255 100.00 100.00 4.41e-19 REF NP_001005862 "receptor tyrosine-protein kinase erbB-2 isoform b [Homo sapiens]" 100.00 1225 100.00 100.00 4.20e-19 REF NP_001276865 "receptor tyrosine-protein kinase erbB-2 isoform c [Homo sapiens]" 100.00 1240 100.00 100.00 3.72e-19 REF NP_001276866 "receptor tyrosine-protein kinase erbB-2 isoform d precursor [Homo sapiens]" 100.00 1055 100.00 100.00 5.48e-19 REF NP_004439 "receptor tyrosine-protein kinase erbB-2 isoform a precursor [Homo sapiens]" 100.00 1255 100.00 100.00 4.41e-19 REF XP_001090319 "PREDICTED: receptor tyrosine-protein kinase erbB-2 isoform 1 [Macaca mulatta]" 100.00 1225 100.00 100.00 4.49e-19 SP P04626 "RecName: Full=Receptor tyrosine-protein kinase erbB-2; AltName: Full=Metastatic lymph node gene 19 protein; Short=MLN 19; AltNa" 100.00 1255 100.00 100.00 4.41e-19 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ErbB2 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 $ErbB2 'recombinant technology' . Escherichia coli . none stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type bicelle _Details 'DHPC/DMPC bicelle' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ErbB2 2.0 mM [U-15N] DHPC 64 mM [U-2H] DMPC 16 mM [U-2H] D2O 5 % . H2O 95 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type bicelle _Details 'DHPC/DMPC bicelle, 15N,13C labeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ErbB2 2.0 mM '[U-13C; U-15N]' DHPC 64 mM [U-2H] DMPC 16 mM [U-2H] D2O 5 % . H2O 95 % 'natural abundance' stop_ save_ save_heterodimer _Saveframe_category sample _Sample_type bicelle _Details 'DHPC/DMPC bicelle, heterodimer of 15N,13C-labeled and unlabeled petide' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ErbB2 1.0 mM '[U-13C; U-15N]' DHPC 64 mM [U-2H] DMPC 16 mM [U-2H] $ErbB2 1.0 mM 'natural abundance' D2O 5 % . H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.3 loop_ _Vendor _Address _Electronic_address 'Wutrich, Keller' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D-C13-CHIRP-NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-C13-CHIRP-NOESY _Sample_label $heterodimer save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 . pH pressure 1 . atm temperature 313 . 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 water C 13 protons ppm 4.65 na indirect . . . 0.251449530 water H 1 protons ppm 4.65 na direct . . . 1.0 water N 15 protons ppm 4.65 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D HCCH-TOCSY' '3D HNCA' '3D HN(CO)CA' '3D HNHA' '3D HNHB' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'ErbB2 chain A' _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 41 1 GLY HA2 H 3.911 0.02 2 2 41 1 GLY HA3 H 3.911 0.02 2 3 41 1 GLY CA C 41.195 0.3 1 4 42 2 CYS HA H 4.9 0.02 1 5 42 2 CYS HB2 H 3 0.02 2 6 42 2 CYS HB3 H 3 0.02 2 7 42 2 CYS CA C 54.181 0.3 1 8 42 2 CYS CB C 25.454 0.3 1 9 43 3 PRO HA H 4.455 0.02 1 10 43 3 PRO HB2 H 2.394 0.02 2 11 43 3 PRO HB3 H 1.995 0.02 2 12 43 3 PRO HD2 H 3.82 0.02 2 13 43 3 PRO HD3 H 3.901 0.02 2 14 43 3 PRO HG2 H 2.08 0.02 2 15 43 3 PRO HG3 H 2.08 0.02 2 16 43 3 PRO CA C 61.612 0.3 1 17 43 3 PRO CB C 29.769 0.3 1 18 43 3 PRO CD C 48.709 0.3 1 19 43 3 PRO CG C 25.104 0.3 1 20 44 4 ALA H H 8.299 0.02 1 21 44 4 ALA HA H 4.293 0.02 1 22 44 4 ALA HB H 1.424 0.02 1 23 44 4 ALA CA C 50.783 0.3 1 24 44 4 ALA CB C 16.991 0.3 1 25 44 4 ALA N N 123.371 0.3 1 26 45 5 GLU H H 8.286 0.02 1 27 45 5 GLU HA H 4.287 0.02 1 28 45 5 GLU HB2 H 2.154 0.02 2 29 45 5 GLU HB3 H 2.154 0.02 2 30 45 5 GLU HG2 H 2.48 0.02 2 31 45 5 GLU CA C 54.562 0.3 1 32 45 5 GLU CB C 27.229 0.3 1 33 45 5 GLU CG C 31.766 0.3 1 34 45 5 GLU N N 118.952 0.3 1 35 46 6 GLN H H 8.256 0.02 1 36 46 6 GLN HA H 4.413 0.02 1 37 46 6 GLN HB2 H 2.402 0.02 2 38 46 6 GLN HB3 H 2.402 0.02 2 39 46 6 GLN HG2 H 2.154 0.02 2 40 46 6 GLN HG3 H 2.025 0.02 2 41 46 6 GLN CA C 53.791 0.3 1 42 46 6 GLN CB C 31.719 0.3 1 43 46 6 GLN CG C 27.151 0.3 1 44 46 6 GLN N N 121.13 0.3 1 45 47 7 ARG H H 8.239 0.02 1 46 47 7 ARG HA H 4.383 0.02 1 47 47 7 ARG HB2 H 1.842 0.02 2 48 47 7 ARG HB3 H 1.842 0.02 2 49 47 7 ARG HD2 H 3.251 0.02 2 50 47 7 ARG HD3 H 3.251 0.02 2 51 47 7 ARG HG2 H 1.677 0.02 2 52 47 7 ARG HG3 H 1.677 0.02 2 53 47 7 ARG CA C 53.827 0.3 1 54 47 7 ARG CB C 28.867 0.3 1 55 47 7 ARG CD C 41.433 0.3 1 56 47 7 ARG CG C 24.817 0.3 1 57 47 7 ARG N N 121.921 0.3 1 58 48 8 ALA H H 8.279 0.02 1 59 48 8 ALA HA H 4.411 0.02 1 60 48 8 ALA HB H 1.42 0.02 1 61 48 8 ALA CA C 49.914 0.3 1 62 48 8 ALA CB C 17.324 0.3 1 63 48 8 ALA N N 124.575 0.3 1 64 49 9 SER H H 8.496 0.02 1 65 49 9 SER HA H 4.833 0.02 1 66 49 9 SER HB2 H 4.101 0.02 2 67 49 9 SER HB3 H 3.96 0.02 2 68 49 9 SER CA C 54.025 0.3 1 69 49 9 SER CB C 61.650 0.3 1 70 49 9 SER N N 116.278 0.3 1 71 50 10 PRO HA H 4.572 0.02 1 72 50 10 PRO HB2 H 2.431 0.02 2 73 50 10 PRO HB3 H 2.01 0.02 2 74 50 10 PRO HD2 H 3.932 0.02 2 75 50 10 PRO HD3 H 3.932 0.02 2 76 50 10 PRO HG2 H 2.135 0.02 2 77 50 10 PRO HG3 H 2.135 0.02 2 78 50 10 PRO CA C 62.454 0.3 1 79 50 10 PRO CB C 29.865 0.3 1 80 50 10 PRO CD C 48.623 0.3 1 81 50 10 PRO CG C 25.332 0.3 1 82 51 11 LEU H H 8.221 0.02 1 83 51 11 LEU HA H 4.175 0.02 1 84 51 11 LEU HB2 H 1.95 0.02 2 85 51 11 LEU HB3 H 1.716 0.02 2 86 51 11 LEU HD1 H 0.985 0.02 2 87 51 11 LEU HG H 1.736 0.02 1 88 51 11 LEU CA C 55.645 0.3 1 89 51 11 LEU CB C 39.701 0.3 1 90 51 11 LEU CD1 C 22.249 0.3 1 91 51 11 LEU CG C 25.290 0.3 1 92 51 11 LEU N N 118.096 0.3 1 93 52 12 THR H H 7.915 0.02 1 94 52 12 THR HA H 3.891 0.02 1 95 52 12 THR HB H 4.327 0.02 1 96 52 12 THR HG2 H 1.298 0.02 1 97 52 12 THR CA C 64.074 0.3 1 98 52 12 THR CB C 66.030 0.3 1 99 52 12 THR CG2 C 20.283 0.3 1 100 52 12 THR N N 112.598 0.3 1 101 53 13 SER H H 8.083 0.02 1 102 53 13 SER HA H 4.293 0.02 1 103 53 13 SER HB2 H 4.077 0.02 2 104 53 13 SER HB3 H 3.979 0.02 2 105 53 13 SER CA C 59.932 0.3 1 106 53 13 SER CB C 60.734 0.3 1 107 53 13 SER N N 118.575 0.3 1 108 54 14 ILE H H 7.945 0.02 1 109 54 14 ILE HA H 3.84 0.02 1 110 54 14 ILE HB H 2.043 0.02 1 111 54 14 ILE HD1 H 0.888 0.02 1 112 54 14 ILE HG12 H 1.788 0.02 2 113 54 14 ILE HG13 H 1.16 0.02 2 114 54 14 ILE HG2 H 0.907 0.02 1 115 54 14 ILE CA C 62.529 0.3 1 116 54 14 ILE CB C 35.900 0.3 1 117 54 14 ILE CD1 C 10.966 0.3 1 118 54 14 ILE CG1 C 26.922 0.3 1 119 54 14 ILE CG2 C 15.320 0.3 1 120 54 14 ILE N N 121.309 0.3 1 121 55 15 ILE H H 8.309 0.02 1 122 55 15 ILE HA H 3.663 0.02 1 123 55 15 ILE HB H 2 0.02 1 124 55 15 ILE HD1 H 0.827 0.02 1 125 55 15 ILE HG12 H 1.81 0.02 2 126 55 15 ILE HG13 H 1.197 0.02 2 127 55 15 ILE HG2 H 0.918 0.02 1 128 55 15 ILE CA C 62.952 0.3 1 129 55 15 ILE CB C 35.176 0.3 1 130 55 15 ILE CD1 C 10.881 0.3 1 131 55 15 ILE CG1 C 26.980 0.3 1 132 55 15 ILE CG2 C 15.396 0.3 1 133 55 15 ILE N N 118.915 0.3 1 134 56 16 SER H H 8.161 0.02 1 135 56 16 SER HA H 4.046 0.02 1 136 56 16 SER HB2 H 3.811 0.02 2 137 56 16 SER HB3 H 3.811 0.02 2 138 56 16 SER CA C 60.791 0.3 1 139 56 16 SER CB C 60.730 0.3 1 140 56 16 SER N N 114.346 0.3 1 141 57 17 ALA H H 7.796 0.02 1 142 57 17 ALA HA H 4.081 0.02 1 143 57 17 ALA HB H 1.523 0.02 1 144 57 17 ALA CA C 53.148 0.3 1 145 57 17 ALA CB C 16.115 0.3 1 146 57 17 ALA N N 122.545 0.3 1 147 58 18 VAL H H 8.217 0.02 1 148 58 18 VAL HA H 3.567 0.02 1 149 58 18 VAL HB H 2.332 0.02 1 150 58 18 VAL HG1 H 0.916 0.02 1 151 58 18 VAL HG2 H 1.076 0.02 1 152 58 18 VAL CA C 65.162 0.3 1 153 58 18 VAL CB C 29.190 0.3 1 154 58 18 VAL CG1 C 19.235 0.3 1 155 58 18 VAL CG2 C 21.144 0.3 1 156 58 18 VAL N N 116.433 0.3 1 157 59 19 VAL H H 8.506 0.02 1 158 59 19 VAL HA H 3.534 0.02 1 159 59 19 VAL HB H 2.226 0.02 1 160 59 19 VAL HG1 H 0.905 0.02 1 161 59 19 VAL HG2 H 1.097 0.02 1 162 59 19 VAL CA C 65.157 0.3 1 163 59 19 VAL CB C 29.143 0.3 1 164 59 19 VAL CG1 C 19.219 0.3 1 165 59 19 VAL CG2 C 21.130 0.3 1 166 59 19 VAL N N 118.116 0.3 1 167 60 20 GLY H H 8.4 0.02 1 168 60 20 GLY HA2 H 3.658 0.02 2 169 60 20 GLY HA3 H 3.658 0.02 2 170 60 20 GLY CA C 45.777 0.3 1 171 60 20 GLY N N 106.075 0.3 1 172 61 21 ILE H H 8.329 0.02 1 173 61 21 ILE HA H 3.659 0.02 1 174 61 21 ILE HB H 2.029 0.02 1 175 61 21 ILE HD1 H 0.82 0.02 1 176 61 21 ILE HG12 H 1.957 0.02 2 177 61 21 ILE HG13 H 1.064 0.02 2 178 61 21 ILE HG2 H 0.883 0.02 1 179 61 21 ILE CA C 63.173 0.3 1 180 61 21 ILE CB C 35.468 0.3 1 181 61 21 ILE CD1 C 11.114 0.3 1 182 61 21 ILE CG1 C 27.418 0.3 1 183 61 21 ILE CG2 C 15.358 0.3 1 184 61 21 ILE N N 119.873 0.3 1 185 62 22 LEU H H 8.29 0.02 1 186 62 22 LEU HA H 3.951 0.02 1 187 62 22 LEU HB2 H 1.954 0.02 2 188 62 22 LEU HB3 H 1.598 0.02 2 189 62 22 LEU HD1 H 0.823 0.02 2 190 62 22 LEU HD2 H 0.843 0.02 2 191 62 22 LEU HG H 1.888 0.02 1 192 62 22 LEU CA C 56.281 0.3 1 193 62 22 LEU CB C 39.434 0.3 1 194 62 22 LEU CD1 C 21.483 0.3 1 195 62 22 LEU CD2 C 23.036 0.3 1 196 62 22 LEU CG C 24.712 0.3 1 197 62 22 LEU N N 118.925 0.3 1 198 63 23 LEU H H 8.504 0.02 1 199 63 23 LEU HA H 3.967 0.02 1 200 63 23 LEU HB2 H 1.944 0.02 2 201 63 23 LEU HB3 H 1.647 0.02 2 202 63 23 LEU HD1 H 0.827 0.02 2 203 63 23 LEU HD2 H 0.864 0.02 2 204 63 23 LEU HG H 1.868 0.02 1 205 63 23 LEU CA C 56.330 0.3 1 206 63 23 LEU CB C 39.472 0.3 1 207 63 23 LEU CD1 C 21.178 0.3 1 208 63 23 LEU CD2 C 22.761 0.3 1 209 63 23 LEU CG C 24.778 0.3 1 210 63 23 LEU N N 117.697 0.3 1 211 64 24 VAL H H 7.961 0.02 1 212 64 24 VAL HA H 3.564 0.02 1 213 64 24 VAL HB H 2.341 0.02 1 214 64 24 VAL HG1 H 0.935 0.02 1 215 64 24 VAL HG2 H 1.089 0.02 1 216 64 24 VAL CA C 65.193 0.3 1 217 64 24 VAL CB C 28.911 0.3 1 218 64 24 VAL CG1 C 19.489 0.3 1 219 64 24 VAL CG2 C 21.119 0.3 1 220 64 24 VAL N N 117.823 0.3 1 221 65 25 VAL H H 8.271 0.02 1 222 65 25 VAL HA H 3.585 0.02 1 223 65 25 VAL HB H 2.328 0.02 1 224 65 25 VAL HG1 H 0.929 0.02 1 225 65 25 VAL HG2 H 1.079 0.02 1 226 65 25 VAL CA C 64.987 0.3 1 227 65 25 VAL CB C 29.109 0.3 1 228 65 25 VAL CG1 C 19.389 0.3 1 229 65 25 VAL CG2 C 21.139 0.3 1 230 65 25 VAL N N 118.965 0.3 1 231 66 26 VAL H H 8.525 0.02 1 232 66 26 VAL HA H 3.536 0.02 1 233 66 26 VAL HB H 2.272 0.02 1 234 66 26 VAL HG1 H 0.92 0.02 1 235 66 26 VAL HG2 H 1.06 0.02 1 236 66 26 VAL CA C 65.227 0.3 1 237 66 26 VAL CB C 29.214 0.3 1 238 66 26 VAL CG1 C 19.338 0.3 1 239 66 26 VAL CG2 C 21.106 0.3 1 240 66 26 VAL N N 117.996 0.3 1 241 67 27 LEU H H 8.52 0.02 1 242 67 27 LEU HA H 3.95 0.02 1 243 67 27 LEU HB2 H 1.971 0.02 2 244 67 27 LEU HB3 H 1.419 0.02 2 245 67 27 LEU HD1 H 0.829 0.02 2 246 67 27 LEU HD2 H 0.859 0.02 2 247 67 27 LEU HG H 1.868 0.02 1 248 67 27 LEU CA C 56.086 0.3 1 249 67 27 LEU CB C 39.161 0.3 1 250 67 27 LEU CD1 C 21.037 0.3 1 251 67 27 LEU CD2 C 22.892 0.3 1 252 67 27 LEU CG C 24.919 0.3 1 253 67 27 LEU N N 118.128 0.3 1 254 68 28 GLY H H 8.691 0.02 1 255 68 28 GLY HA2 H 3.797 0.02 2 256 68 28 GLY HA3 H 3.738 0.02 2 257 68 28 GLY CA C 45.501 0.3 1 258 68 28 GLY N N 106.687 0.3 1 259 69 29 VAL H H 8.442 0.02 1 260 69 29 VAL HA H 3.711 0.02 1 261 69 29 VAL HB H 2.359 0.02 1 262 69 29 VAL HG1 H 0.927 0.02 1 263 69 29 VAL HG2 H 1.082 0.02 1 264 69 29 VAL CA C 64.894 0.3 1 265 69 29 VAL CB C 29.268 0.3 1 266 69 29 VAL CG1 C 19.438 0.3 1 267 69 29 VAL CG2 C 21.171 0.3 1 268 69 29 VAL N N 121.312 0.3 1 269 70 30 VAL H H 8.436 0.02 1 270 70 30 VAL HA H 3.528 0.02 1 271 70 30 VAL HB H 2.259 0.02 1 272 70 30 VAL HG1 H 0.839 0.02 1 273 70 30 VAL HG2 H 1.062 0.02 1 274 70 30 VAL CA C 65.277 0.3 1 275 70 30 VAL CB C 29.176 0.3 1 276 70 30 VAL CG1 C 19.058 0.3 1 277 70 30 VAL CG2 C 21.136 0.3 1 278 70 30 VAL N N 118.728 0.3 1 279 71 31 PHE H H 8.897 0.02 1 280 71 31 PHE HA H 4.288 0.02 1 281 71 31 PHE HB2 H 3.244 0.02 3 282 71 31 PHE HB3 H 3.148 0.02 3 283 71 31 PHE HD1 H 7.240 0.02 3 284 71 31 PHE HD2 H 7.240 0.02 3 285 71 31 PHE HE1 H 7.160 0.02 3 286 71 31 PHE HE2 H 7.160 0.02 3 287 71 31 PHE HZ H 7.100 0.02 1 288 71 31 PHE CA C 59.067 0.3 1 289 71 31 PHE CB C 36.401 0.3 1 290 71 31 PHE CD1 C 131.050 0.3 3 291 71 31 PHE CD2 C 131.050 0.3 3 292 71 31 PHE CE1 C 130.400 0.3 3 293 71 31 PHE CE2 C 130.400 0.3 3 294 71 31 PHE CZ C 128.660 0.3 3 295 71 31 PHE N N 117.6 0.3 1 296 72 32 GLY H H 8.593 0.02 1 297 72 32 GLY HA2 H 3.773 0.02 2 298 72 32 GLY HA3 H 3.773 0.02 2 299 72 32 GLY CA C 45.505 0.3 1 300 72 32 GLY N N 106.236 0.3 1 301 73 33 ILE H H 8.327 0.02 1 302 73 33 ILE HA H 3.779 0.02 1 303 73 33 ILE HB H 2.111 0.02 1 304 73 33 ILE HD1 H 0.875 0.02 1 305 73 33 ILE HG12 H 1.16 0.02 2 306 73 33 ILE HG13 H 2.002 0.02 2 307 73 33 ILE HG2 H 0.905 0.02 1 308 73 33 ILE CA C 62.967 0.3 1 309 73 33 ILE CB C 35.841 0.3 1 310 73 33 ILE CD1 C 11.702 0.3 1 311 73 33 ILE CG1 C 26.990 0.3 1 312 73 33 ILE CG2 C 15.301 0.3 1 313 73 33 ILE N N 121.163 0.3 1 314 74 34 LEU H H 8.231 0.02 1 315 74 34 LEU HA H 4.032 0.02 1 316 74 34 LEU HB2 H 2.005 0.02 2 317 74 34 LEU HB3 H 1.562 0.02 2 318 74 34 LEU HD1 H 0.893 0.02 2 319 74 34 LEU HG H 1.687 0.02 1 320 74 34 LEU CA C 56.077 0.3 1 321 74 34 LEU CB C 39.570 0.3 1 322 74 34 LEU CD1 C 20.886 0.3 1 323 74 34 LEU CG C 25.018 0.3 1 324 74 34 LEU N N 119.5 0.3 1 325 75 35 ILE H H 8.481 0.02 1 326 75 35 ILE HA H 3.769 0.02 1 327 75 35 ILE HB H 1.973 0.02 1 328 75 35 ILE HD1 H 0.771 0.02 1 329 75 35 ILE HG12 H 1.633 0.02 2 330 75 35 ILE HG13 H 1.134 0.02 2 331 75 35 ILE HG2 H 0.903 0.02 1 332 75 35 ILE CA C 62.163 0.3 1 333 75 35 ILE CB C 35.566 0.3 1 334 75 35 ILE CD1 C 10.862 0.3 1 335 75 35 ILE CG1 C 26.843 0.3 1 336 75 35 ILE CG2 C 15.415 0.3 1 337 75 35 ILE N N 118.345 0.3 1 338 76 36 LYS H H 7.968 0.02 1 339 76 36 LYS HA H 4.137 0.02 1 340 76 36 LYS HB2 H 2 0.02 2 341 76 36 LYS HB3 H 2 0.02 2 342 76 36 LYS HD2 H 1.747 0.02 2 343 76 36 LYS HD3 H 1.747 0.02 2 344 76 36 LYS HE2 H 3.029 0.02 2 345 76 36 LYS HE3 H 3.029 0.02 2 346 76 36 LYS HG2 H 1.584 0.02 2 347 76 36 LYS HG3 H 1.584 0.02 2 348 76 36 LYS CA C 56.536 0.3 1 349 76 36 LYS CB C 29.816 0.3 1 350 76 36 LYS CD C 26.944 0.3 1 351 76 36 LYS CE C 40.028 0.3 1 352 76 36 LYS CG C 22.730 0.3 1 353 76 36 LYS N N 120.536 0.3 1 354 77 37 ARG H H 8.263 0.02 1 355 77 37 ARG HA H 4.193 0.02 1 356 77 37 ARG HB2 H 1.995 0.02 2 357 77 37 ARG HB3 H 1.995 0.02 2 358 77 37 ARG HD2 H 3.208 0.02 2 359 77 37 ARG HD3 H 3.208 0.02 2 360 77 37 ARG HG2 H 1.724 0.02 2 361 77 37 ARG HG3 H 1.724 0.02 2 362 77 37 ARG CA C 56.021 0.3 1 363 77 37 ARG CB C 28.030 0.3 1 364 77 37 ARG CD C 41.464 0.3 1 365 77 37 ARG CG C 25.121 0.3 1 366 77 37 ARG N N 118.109 0.3 1 367 78 38 ARG H H 7.891 0.02 1 368 78 38 ARG HA H 4.215 0.02 1 369 78 38 ARG HB2 H 2.025 0.02 2 370 78 38 ARG HB3 H 2.025 0.02 2 371 78 38 ARG HD2 H 3.208 0.02 2 372 78 38 ARG HD3 H 3.208 0.02 2 373 78 38 ARG HG2 H 1.777 0.02 2 374 78 38 ARG HG3 H 1.777 0.02 2 375 78 38 ARG CA C 55.539 0.3 1 376 78 38 ARG CB C 27.925 0.3 1 377 78 38 ARG CD C 41.495 0.3 1 378 78 38 ARG CG C 25.185 0.3 1 379 78 38 ARG N N 119.103 0.3 1 380 79 39 GLN H H 8.05 0.02 1 381 79 39 GLN HA H 4.282 0.02 1 382 79 39 GLN HB2 H 2.313 0.02 2 383 79 39 GLN HB3 H 2.313 0.02 2 384 79 39 GLN HG2 H 2.035 0.02 2 385 79 39 GLN HG3 H 2.035 0.02 2 386 79 39 GLN CA C 54.802 0.3 1 387 79 39 GLN CB C 33.888 0.3 1 388 79 39 GLN CG C 27.679 0.3 1 389 79 39 GLN N N 118.473 0.3 1 390 80 40 GLN H H 7.994 0.02 1 391 80 40 GLN HA H 4.322 0.02 1 392 80 40 GLN HB2 H 2.307 0.02 2 393 80 40 GLN HB3 H 2.307 0.02 2 394 80 40 GLN HG2 H 2.04 0.02 2 395 80 40 GLN HG3 H 2.196 0.02 2 396 80 40 GLN CA C 54.513 0.3 1 397 80 40 GLN CB C 33.705 0.3 1 398 80 40 GLN CG C 27.492 0.3 1 399 80 40 GLN N N 119.236 0.3 1 400 81 41 LYS H H 8.067 0.02 1 401 81 41 LYS HA H 4.283 0.02 1 402 81 41 LYS HB2 H 1.907 0.02 2 403 81 41 LYS HB3 H 1.838 0.02 2 404 81 41 LYS HD2 H 1.703 0.02 2 405 81 41 LYS HD3 H 1.703 0.02 2 406 81 41 LYS HE2 H 3.046 0.02 2 407 81 41 LYS HE3 H 3.046 0.02 2 408 81 41 LYS HG2 H 1.498 0.02 2 409 81 41 LYS HG3 H 1.498 0.02 2 410 81 41 LYS CA C 54.413 0.3 1 411 81 41 LYS CB C 30.806 0.3 1 412 81 41 LYS CD C 26.783 0.3 1 413 81 41 LYS CE C 40.168 0.3 1 414 81 41 LYS CG C 22.529 0.3 1 415 81 41 LYS N N 121.063 0.3 1 416 82 42 ILE H H 7.961 0.02 1 417 82 42 ILE HA H 4.176 0.02 1 418 82 42 ILE HB H 1.929 0.02 1 419 82 42 ILE HD1 H 0.888 0.02 1 420 82 42 ILE HG12 H 1.527 0.02 2 421 82 42 ILE HG13 H 1.264 0.02 2 422 82 42 ILE HG2 H 0.934 0.02 1 423 82 42 ILE CA C 59.003 0.3 1 424 82 42 ILE CB C 36.526 0.3 1 425 82 42 ILE CD1 C 11.060 0.3 1 426 82 42 ILE CG1 C 25.145 0.3 1 427 82 42 ILE CG2 C 15.301 0.3 1 428 82 42 ILE N N 120.866 0.3 1 429 83 43 ARG H H 8.232 0.02 1 430 83 43 ARG HA H 4.369 0.02 1 431 83 43 ARG HB2 H 1.911 0.02 2 432 83 43 ARG HB3 H 1.809 0.02 2 433 83 43 ARG HD2 H 3.251 0.02 2 434 83 43 ARG HD3 H 3.251 0.02 2 435 83 43 ARG HG2 H 1.677 0.02 2 436 83 43 ARG HG3 H 1.677 0.02 2 437 83 43 ARG CA C 54.101 0.3 1 438 83 43 ARG CB C 28.766 0.3 1 439 83 43 ARG CD C 41.264 0.3 1 440 83 43 ARG CG C 24.958 0.3 1 441 83 43 ARG N N 125.357 0.3 1 442 84 44 LYS H H 7.925 0.02 1 443 84 44 LYS HA H 4.192 0.02 1 444 84 44 LYS HB2 H 1.851 0.02 2 445 84 44 LYS HB3 H 1.741 0.02 2 446 84 44 LYS HD2 H 1.701 0.02 2 447 84 44 LYS HD3 H 1.701 0.02 2 448 84 44 LYS HE2 H 3.02 0.02 2 449 84 44 LYS HE3 H 3.02 0.02 2 450 84 44 LYS HG2 H 1.436 0.02 2 451 84 44 LYS HG3 H 1.436 0.02 2 452 84 44 LYS CA C 55.797 0.3 1 453 84 44 LYS CB C 31.611 0.3 1 454 84 44 LYS CD C 26.904 0.3 1 455 84 44 LYS CE C 40.184 0.3 1 456 84 44 LYS CG C 22.529 0.3 1 457 84 44 LYS N N 128.301 0.3 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '3D HNHA' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'ErbB2 chain A' _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 4 ALA H 4 ALA HA 5.50 5.37 5.63 0.13 2 3JHNHA 5 GLU H 5 GLU HA 5.95 5.86 6.03 0.08 3 3JHNHA 6 GLN H 6 GLN HA 6.73 6.61 6.84 0.11 4 3JHNHA 7 ARG H 7 ARG HA 8.32 7.85 8.79 0.47 5 3JHNHA 8 ALA H 8 ALA HA 4.73 4.17 5.29 0.56 6 3JHNHA 9 SER H 9 SER HA 4.60 3.59 5.62 1.01 7 3JHNHA 11 LEU H 11 LEU HA 4.79 4.36 5.23 0.44 8 3JHNHA 12 THR H 12 THR HA 2.76 1.85 3.67 0.91 9 3JHNHA 13 SER H 13 SER HA 4.15 3.50 4.80 0.65 10 3JHNHA 14 ILE H 14 ILE HA 5.13 3.98 6.28 1.15 11 3JHNHA 15 ILE H 15 ILE HA 3.87 3.30 4.44 0.57 12 3JHNHA 16 SER H 16 SER HA 1.46 0.67 2.25 0.79 13 3JHNHA 17 ALA H 17 ALA HA 3.66 3.27 4.05 0.39 14 3JHNHA 18 VAL H 18 VAL HA 3.44 2.43 4.45 1.01 15 3JHNHA 19 VAL H 19 VAL HA 2.23 1.57 2.90 0.66 16 3JHNHA 20 GLY H 20 GLY HA 4.20 3.46 4.95 0.74 17 3JHNHA 22 LEU H 22 LEU HA 3.09 2.23 3.95 0.86 18 3JHNHA 23 LEU H 23 LEU HA 2.87 2.13 3.61 0.74 19 3JHNHA 24 VAL H 24 VAL HA 2.89 2.37 3.41 0.52 20 3JHNHA 25 VAL H 25 VAL HA 4.55 4.10 4.99 0.45 21 3JHNHA 26 VAL H 26 VAL HA 2.52 1.86 3.19 0.66 22 3JHNHA 28 GLY H 28 GLY HA2 4.06 3.24 4.88 0.82 23 3JHNHA 28 GLY H 28 GLY HA3 4.27 3.50 5.04 0.77 24 3JHNHA 29 VAL H 29 VAL HA 3.71 2.99 4.43 0.72 25 3JHNHA 30 VAL H 30 VAL HA 2.78 1.68 3.87 1.10 26 3JHNHA 31 PHE H 31 PHE HA 3.62 3.07 4.16 0.54 27 3JHNHA 33 ILE H 33 ILE HA 3.35 2.71 4.00 0.64 28 3JHNHA 34 LEU H 34 LEU HA 4.02 3.64 4.40 0.38 29 3JHNHA 35 ILE H 35 ILE HA 3.35 2.89 3.81 0.46 30 3JHNHA 36 LYS H 36 LYS HA 3.48 3.07 3.88 0.40 31 3JHNHA 37 ARG H 37 ARG HA 4.19 3.92 4.45 0.27 32 3JHNHA 38 ARG H 38 ARG HA 5.28 5.15 5.41 0.13 33 3JHNHA 39 GLN H 39 GLN HA 4.83 4.70 4.97 0.14 34 3JHNHA 40 GLN H 40 GLN HA 6.26 6.00 6.52 0.26 35 3JHNHA 41 LYS H 41 LYS HA 7.01 6.61 7.41 0.40 36 3JHNHA 42 ILE H 42 ILE HA 6.03 5.99 6.06 0.04 37 3JHNHA 43 ARG H 43 ARG HA 6.03 5.98 6.08 0.05 38 3JHNHA 44 LYS H 44 LYS HA 6.79 6.79 6.80 0.01 stop_ save_