data_25593 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Spatial structure of HER2/ErbB2 dimeric transmembrane domain in the presence of cytoplasmic juxtamembrane domains ; _BMRB_accession_number 25593 _BMRB_flat_file_name bmr25593.str _Entry_type original _Submission_date 2015-05-05 _Accession_date 2015-05-05 _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 Mineev Konstantin S. . 2 Bragin Pavel S. . 3 Bocharov Eduard . . 4 Bocharova Olga . . 5 Arseniev Alexander . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 318 "13C chemical shifts" 219 "15N chemical shifts" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-02-22 original BMRB . stop_ _Original_release_date 2016-02-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; HER2 Transmembrane Domain Dimerization Coupled with Self-Association of Membrane-Embedded Cytoplasmic Juxtamembrane Regions ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26585403 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bragin Pavel . . 2 Mineev Konstantin . . 3 Bocharova Olga . . 4 Bocharov Eduard . . 5 Arseniev Alexander . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 428 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 52 _Page_last 61 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HER2/ErbB2 dimeric transmembrane domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity entity_2 $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 6509.924 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 58 _Mol_residue_sequence ; AEQRASPLTSIISAVVGILL VVVLGVVFGILIKRRQQKIR KYTMRRLLQETELVEPLG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 GLU 3 3 GLN 4 4 ARG 5 5 ALA 6 6 SER 7 7 PRO 8 8 LEU 9 9 THR 10 10 SER 11 11 ILE 12 12 ILE 13 13 SER 14 14 ALA 15 15 VAL 16 16 VAL 17 17 GLY 18 18 ILE 19 19 LEU 20 20 LEU 21 21 VAL 22 22 VAL 23 23 VAL 24 24 LEU 25 25 GLY 26 26 VAL 27 27 VAL 28 28 PHE 29 29 GLY 30 30 ILE 31 31 LEU 32 32 ILE 33 33 LYS 34 34 ARG 35 35 ARG 36 36 GLN 37 37 GLN 38 38 LYS 39 39 ILE 40 40 ARG 41 41 LYS 42 42 TYR 43 43 THR 44 44 MET 45 45 ARG 46 46 ARG 47 47 LEU 48 48 LEU 49 49 GLN 50 50 GLU 51 51 THR 52 52 GLU 53 53 LEU 54 54 VAL 55 55 GLU 56 56 PRO 57 57 LEU 58 58 GLY 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 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 'recombinant technology' . Escherichia coli . pGEMEX-1 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 DPC 4 mg '[U-100% 2H]' $entity 1 mg '[U-100% 13C; U-100% 15N]' 'unlabeled protein' 1 mg 'natural abundance' 'sodium acetate' 50 mM 'natural abundance' 'sodium azide' 1e-3 % 'natural abundance' D2O 100 % '[U-99% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DPC 4 mg '[U-100% 2H]' $entity 1 mg '[U-100% 13C; U-100% 15N]' 'sodium acetate' 50 mM 'natural abundance' 'sodium azide' 1e-3 % 'natural abundance' D2O 100 % '[U-99% 2H]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DPC 4 mg '[U-100% 2H]' $entity 1 mg '[U-100% 13C; U-100% 15N]' 'sodium acetate' 50 mM 'natural abundance' 'sodium azide' 1e-3 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_3 save_ save_3D_HCACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_3 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 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' 0.05 . M pH 3.5 . pH pressure 1 . atm temperature 318 . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '3D 1H-13C NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_2 $sample_3 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 1 1 ALA HA H 4.381 0.01 1 2 1 1 ALA HB H 1.484 0.01 1 3 1 1 ALA H H 8.473 0.01 1 4 1 1 ALA C C 177.117 0.1 1 5 1 1 ALA CA C 52.313 0.1 1 6 1 1 ALA CB C 18.550 0.1 1 7 1 1 ALA N N 124.630 0.1 1 8 2 2 GLU H H 8.280 0.01 1 9 2 2 GLU HA H 4.372 0.01 1 10 2 2 GLU HB2 H 2.211 0.01 2 11 2 2 GLU HB3 H 2.099 0.01 2 12 2 2 GLU HG2 H 2.486 0.01 1 13 2 2 GLU HG3 H 2.486 0.01 1 14 2 2 GLU C C 175.583 0.1 1 15 2 2 GLU CA C 55.730 0.1 1 16 2 2 GLU CB C 28.730 0.1 1 17 2 2 GLU CG C 33.414 0.1 1 18 2 2 GLU N N 118.760 0.1 1 19 3 3 GLN H H 8.305 0.01 1 20 3 3 GLN HA H 4.382 0.01 1 21 3 3 GLN HB2 H 2.102 0.01 2 22 3 3 GLN HB3 H 2.183 0.01 2 23 3 3 GLN HG2 H 2.449 0.01 1 24 3 3 GLN HG3 H 2.449 0.01 1 25 3 3 GLN C C 175.292 0.1 1 26 3 3 GLN CA C 55.568 0.1 1 27 3 3 GLN CB C 28.636 0.1 1 28 3 3 GLN CG C 33.324 0.1 1 29 3 3 GLN N N 120.729 0.1 1 30 4 4 ARG H H 8.276 0.01 1 31 4 4 ARG HA H 4.408 0.01 1 32 4 4 ARG HB2 H 1.886 0.01 1 33 4 4 ARG HB3 H 1.886 0.01 1 34 4 4 ARG HG2 H 1.750 0.01 1 35 4 4 ARG HG3 H 1.750 0.01 1 36 4 4 ARG HD2 H 3.218 0.01 1 37 4 4 ARG HD3 H 3.218 0.01 1 38 4 4 ARG C C 175.148 0.1 1 39 4 4 ARG CA C 55.489 0.1 1 40 4 4 ARG CG C 27.005 0.1 1 41 4 4 ARG N N 121.585 0.1 1 42 5 5 ALA H H 8.308 0.01 1 43 5 5 ALA HA H 4.428 0.01 1 44 5 5 ALA HB H 1.472 0.01 1 45 5 5 ALA C C 176.749 0.1 1 46 5 5 ALA CA C 51.690 0.1 1 47 5 5 ALA CB C 19.014 0.1 1 48 5 5 ALA N N 124.519 0.1 1 49 6 6 SER H H 8.361 0.01 1 50 6 6 SER HA H 4.871 0.01 1 51 6 6 SER HB2 H 4.104 0.01 2 52 6 6 SER HB3 H 3.973 0.01 2 53 6 6 SER C C 176.747 0.1 1 54 6 6 SER CA C 55.980 0.1 1 55 6 6 SER CB C 63.250 0.1 1 56 6 6 SER N N 115.814 0.1 1 57 7 7 PRO HA H 4.630 0.01 1 58 7 7 PRO HB2 H 2.457 0.01 2 59 7 7 PRO HB3 H 2.053 0.01 2 60 7 7 PRO HD2 H 3.966 0.01 1 61 7 7 PRO HD3 H 3.966 0.01 1 62 7 7 PRO CB C 31.476 0.1 1 63 7 7 PRO CG C 26.953 0.1 1 64 7 7 PRO CD C 50.176 0.1 1 65 8 8 LEU H H 8.331 0.01 1 66 8 8 LEU HA H 4.261 0.01 1 67 8 8 LEU HB2 H 1.837 0.01 2 68 8 8 LEU HB3 H 1.744 0.01 2 69 8 8 LEU HG H 1.757 0.01 1 70 8 8 LEU HD1 H 0.996 0.01 2 71 8 8 LEU HD2 H 1.049 0.01 2 72 8 8 LEU CA C 56.770 0.1 1 73 8 8 LEU CB C 41.330 0.1 1 74 8 8 LEU CG C 26.939 0.1 1 75 8 8 LEU CD1 C 23.941 0.1 1 76 8 8 LEU CD2 C 24.134 0.1 1 77 8 8 LEU N N 118.675 0.1 1 78 9 9 THR H H 7.991 0.01 1 79 9 9 THR HA H 4.007 0.01 1 80 9 9 THR HB H 4.387 0.01 1 81 9 9 THR HG2 H 1.343 0.01 1 82 9 9 THR CA C 65.261 0.1 1 83 9 9 THR CB C 67.855 0.1 1 84 9 9 THR CG2 C 21.925 0.1 1 85 9 9 THR N N 112.157 0.1 1 86 10 10 SER H H 8.095 0.01 1 87 10 10 SER HA H 4.401 0.01 1 88 10 10 SER HB2 H 4.118 0.01 2 89 10 10 SER HB3 H 3.981 0.01 2 90 10 10 SER CA C 60.997 0.1 1 91 10 10 SER CB C 62.679 0.1 1 92 10 10 SER N N 118.435 0.1 1 93 11 11 ILE H H 8.071 0.01 1 94 11 11 ILE HA H 3.930 0.01 1 95 11 11 ILE HB H 2.069 0.01 1 96 11 11 ILE HG12 H 1.805 0.01 2 97 11 11 ILE HG13 H 1.224 0.01 2 98 11 11 ILE HG2 H 1.005 0.01 1 99 11 11 ILE HD1 H 0.962 0.01 1 100 11 11 ILE C C 176.437 0.1 1 101 11 11 ILE CA C 63.935 0.1 1 102 11 11 ILE CB C 37.602 0.1 1 103 11 11 ILE CG1 C 28.548 0.1 1 104 11 11 ILE CG2 C 17.097 0.1 1 105 11 11 ILE CD1 C 12.971 0.1 1 106 11 11 ILE N N 121.232 0.1 1 107 12 12 ILE H H 8.293 0.01 1 108 12 12 ILE HA H 3.723 0.01 1 109 12 12 ILE HB H 2.008 0.01 1 110 12 12 ILE HG12 H 1.843 0.01 2 111 12 12 ILE HG13 H 1.235 0.01 2 112 12 12 ILE HG2 H 0.987 0.01 1 113 12 12 ILE HD1 H 0.937 0.01 1 114 12 12 ILE CA C 64.523 0.1 1 115 12 12 ILE CB C 37.014 0.1 1 116 12 12 ILE CG1 C 28.886 0.1 1 117 12 12 ILE CG2 C 17.279 0.1 1 118 12 12 ILE CD1 C 12.551 0.1 1 119 12 12 ILE N N 118.699 0.1 1 120 13 13 SER H H 8.032 0.01 1 121 13 13 SER HA H 4.119 0.01 1 122 13 13 SER HB2 H 3.885 0.01 1 123 13 13 SER HB3 H 3.885 0.01 1 124 13 13 SER CA C 62.515 0.1 1 125 13 13 SER CB C 63.745 0.1 1 126 13 13 SER N N 114.600 0.1 1 127 14 14 ALA H H 7.789 0.01 1 128 14 14 ALA HA H 4.136 0.01 1 129 14 14 ALA HB H 1.574 0.01 1 130 14 14 ALA C C 177.857 0.1 1 131 14 14 ALA CA C 54.769 0.1 1 132 14 14 ALA CB C 17.885 0.1 1 133 14 14 ALA N N 122.392 0.1 1 134 15 15 VAL H H 8.175 0.01 1 135 15 15 VAL HA H 3.608 0.01 1 136 15 15 VAL HB H 2.305 0.01 1 137 15 15 VAL HG1 H 0.967 0.01 1 138 15 15 VAL HG2 H 1.127 0.01 1 139 15 15 VAL C C 176.687 0.1 1 140 15 15 VAL CA C 66.538 0.1 1 141 15 15 VAL CB C 30.967 0.1 1 142 15 15 VAL CG1 C 20.843 0.1 1 143 15 15 VAL CG2 C 22.636 0.1 1 144 15 15 VAL N N 116.289 0.1 1 145 16 16 VAL H H 8.419 0.01 1 146 16 16 VAL HA H 3.592 0.01 1 147 16 16 VAL HB H 2.270 0.01 1 148 16 16 VAL HG1 H 0.969 0.01 1 149 16 16 VAL HG2 H 1.108 0.01 1 150 16 16 VAL C C 176.669 0.1 1 151 16 16 VAL CA C 66.690 0.1 1 152 16 16 VAL CB C 30.740 0.1 1 153 16 16 VAL CG1 C 21.055 0.1 1 154 16 16 VAL CG2 C 22.961 0.1 1 155 16 16 VAL N N 118.137 0.1 1 156 17 17 GLY H H 8.386 0.01 1 157 17 17 GLY HA2 H 3.705 0.01 1 158 17 17 GLY HA3 H 3.705 0.01 1 159 17 17 GLY CA C 47.389 0.1 1 160 17 17 GLY N N 106.079 0.1 1 161 18 18 ILE H H 8.315 0.01 1 162 18 18 ILE HA H 3.711 0.01 1 163 18 18 ILE HB H 1.993 0.01 1 164 18 18 ILE HG12 H 1.118 0.01 1 165 18 18 ILE HG13 H 1.946 0.01 1 166 18 18 ILE HD1 H 0.868 0.01 1 167 18 18 ILE C C 176.690 0.1 1 168 18 18 ILE CA C 64.672 0.1 1 169 18 18 ILE CB C 36.978 0.1 1 170 18 18 ILE CG1 C 29.052 0.1 1 171 18 18 ILE CG2 C 16.734 0.1 1 172 18 18 ILE CD1 C 12.546 0.1 1 173 18 18 ILE N N 119.968 0.1 1 174 19 19 LEU H H 8.266 0.01 1 175 19 19 LEU HA H 3.989 0.01 1 176 19 19 LEU HB2 H 1.967 0.01 2 177 19 19 LEU HB3 H 1.632 0.01 2 178 19 19 LEU HG H 1.911 0.01 1 179 19 19 LEU HD1 H 0.928 0.01 2 180 19 19 LEU HD2 H 0.852 0.01 2 181 19 19 LEU C C 177.788 0.1 1 182 19 19 LEU CA C 57.848 0.1 1 183 19 19 LEU CB C 41.093 0.1 1 184 19 19 LEU CG C 26.375 0.1 1 185 19 19 LEU CD1 C 22.938 0.1 1 186 19 19 LEU CD2 C 22.863 0.1 1 187 19 19 LEU N N 119.007 0.1 1 188 20 20 LEU H H 8.479 0.01 1 189 20 20 LEU HA H 4.023 0.01 1 190 20 20 LEU HB2 H 1.979 0.01 2 191 20 20 LEU HB3 H 1.678 0.01 2 192 20 20 LEU HG H 1.894 0.01 1 193 20 20 LEU HD1 H 0.901 0.01 2 194 20 20 LEU HD2 H 0.864 0.01 2 195 20 20 LEU C C 177.719 0.1 1 196 20 20 LEU CA C 57.833 0.1 1 197 20 20 LEU CB C 41.220 0.1 1 198 20 20 LEU CG C 26.429 0.1 1 199 20 20 LEU CD1 C 24.335 0.1 1 200 20 20 LEU CD2 C 23.196 0.1 1 201 20 20 LEU N N 117.764 0.1 1 202 21 21 VAL H H 7.960 0.01 1 203 21 21 VAL HA H 3.589 0.01 1 204 21 21 VAL HB H 2.366 0.01 1 205 21 21 VAL HG1 H 0.954 0.01 1 206 21 21 VAL HG2 H 1.102 0.01 1 207 21 21 VAL CA C 66.792 0.1 1 208 21 21 VAL CB C 30.515 0.1 1 209 21 21 VAL CG1 C 21.028 0.1 1 210 21 21 VAL CG2 C 22.748 0.1 1 211 21 21 VAL N N 118.067 0.1 1 212 22 22 VAL H H 8.252 0.01 1 213 22 22 VAL HA H 3.620 0.01 1 214 22 22 VAL HB H 2.357 0.01 1 215 22 22 VAL HG1 H 0.924 0.01 1 216 22 22 VAL HG2 H 1.077 0.01 1 217 22 22 VAL C C 176.982 0.1 1 218 22 22 VAL CA C 66.692 0.1 1 219 22 22 VAL CB C 30.606 0.1 1 220 22 22 VAL CG1 C 20.790 0.1 1 221 22 22 VAL CG2 C 22.495 0.1 1 222 22 22 VAL N N 118.895 0.1 1 223 23 23 VAL H H 8.530 0.01 1 224 23 23 VAL HA H 3.558 0.01 1 225 23 23 VAL HB H 2.382 0.01 1 226 23 23 VAL HG1 H 1.102 0.01 2 227 23 23 VAL HG2 H 0.925 0.01 2 228 23 23 VAL C C 177.074 0.1 1 229 23 23 VAL CA C 67.076 0.1 1 230 23 23 VAL CB C 30.728 0.1 1 231 23 23 VAL CG1 C 22.750 0.1 1 232 23 23 VAL CG2 C 20.731 0.1 1 233 23 23 VAL N N 118.244 0.1 1 234 24 24 LEU H H 8.562 0.01 1 235 24 24 LEU HA H 3.984 0.01 1 236 24 24 LEU HB2 H 2.023 0.01 2 237 24 24 LEU HB3 H 1.444 0.01 2 238 24 24 LEU HG H 1.910 0.01 1 239 24 24 LEU HD1 H 0.867 0.01 2 240 24 24 LEU HD2 H 0.850 0.01 2 241 24 24 LEU CA C 57.647 0.1 1 242 24 24 LEU CB C 40.764 0.1 1 243 24 24 LEU CG C 26.325 0.1 1 244 24 24 LEU CD1 C 24.587 0.1 1 245 24 24 LEU CD2 C 22.568 0.1 1 246 24 24 LEU N N 118.335 0.1 1 247 25 25 GLY H H 8.782 0.01 1 248 25 25 GLY HA2 H 3.768 0.01 1 249 25 25 GLY HA3 H 3.768 0.01 1 250 25 25 GLY CA C 47.256 0.1 1 251 25 25 GLY N N 107.097 0.1 1 252 26 26 VAL H H 8.543 0.01 1 253 26 26 VAL HA H 3.757 0.01 1 254 26 26 VAL HB H 2.406 0.01 1 255 26 26 VAL HG1 H 1.002 0.01 1 256 26 26 VAL HG2 H 1.160 0.01 1 257 26 26 VAL CA C 66.563 0.1 1 258 26 26 VAL CB C 30.821 0.1 1 259 26 26 VAL CG1 C 21.164 0.1 1 260 26 26 VAL CG2 C 22.814 0.1 1 261 26 26 VAL N N 121.427 0.1 1 262 27 27 VAL H H 8.532 0.01 1 263 27 27 VAL HA H 3.564 0.01 1 264 27 27 VAL HG1 H 0.864 0.01 1 265 27 27 VAL HG2 H 1.103 0.01 1 266 27 27 VAL CA C 67.046 0.1 1 267 27 27 VAL CB C 30.728 0.1 1 268 27 27 VAL CG1 C 20.813 0.1 1 269 27 27 VAL CG2 C 22.953 0.1 1 270 27 27 VAL N N 119.134 0.1 1 271 28 28 PHE H H 8.963 0.01 1 272 28 28 PHE HA H 4.364 0.01 1 273 28 28 PHE HB2 H 3.193 0.01 1 274 28 28 PHE HB3 H 3.311 0.01 1 275 28 28 PHE HD1 H 7.234 0.01 1 276 28 28 PHE HD2 H 7.234 0.01 1 277 28 28 PHE C C 177.159 0.1 1 278 28 28 PHE CA C 60.848 0.1 1 279 28 28 PHE CB C 38.121 0.1 1 280 28 28 PHE N N 117.718 0.1 1 281 29 29 GLY H H 8.766 0.01 1 282 29 29 GLY HA2 H 3.797 0.01 1 283 29 29 GLY HA3 H 3.797 0.01 1 284 29 29 GLY CA C 47.209 0.1 1 285 29 29 GLY N N 106.830 0.1 1 286 30 30 ILE H H 8.444 0.01 1 287 30 30 ILE HA H 3.803 0.01 1 288 30 30 ILE HB H 2.164 0.01 1 289 30 30 ILE HG12 H 1.182 0.01 1 290 30 30 ILE HG13 H 1.980 0.01 1 291 30 30 ILE HG2 H 0.958 0.01 1 292 30 30 ILE HD1 H 0.916 0.01 1 293 30 30 ILE CA C 64.534 0.1 1 294 30 30 ILE CB C 37.407 0.1 1 295 30 30 ILE CG1 C 28.755 0.1 1 296 30 30 ILE CG2 C 16.892 0.1 1 297 30 30 ILE CD1 C 13.317 0.1 1 298 30 30 ILE N N 120.740 0.1 1 299 31 31 LEU H H 8.331 0.01 1 300 31 31 LEU HA H 4.039 0.01 1 301 31 31 LEU HB2 H 2.050 0.01 2 302 31 31 LEU HB3 H 1.582 0.01 2 303 31 31 LEU HG H 1.979 0.01 1 304 31 31 LEU HD1 H 0.919 0.01 1 305 31 31 LEU HD2 H 0.997 0.01 1 306 31 31 LEU CA C 57.962 0.1 1 307 31 31 LEU CB C 41.327 0.1 1 308 31 31 LEU CD1 C 25.184 0.1 1 309 31 31 LEU CD2 C 23.819 0.1 1 310 31 31 LEU N N 119.572 0.1 1 311 32 32 ILE H H 8.536 0.01 1 312 32 32 ILE HA H 3.829 0.01 1 313 32 32 ILE HB H 2.014 0.01 1 314 32 32 ILE HG12 H 1.652 0.01 2 315 32 32 ILE HG13 H 1.173 0.01 2 316 32 32 ILE HG2 H 0.927 0.01 1 317 32 32 ILE HD1 H 0.811 0.01 1 318 32 32 ILE CA C 63.503 0.1 1 319 32 32 ILE CB C 37.038 0.1 1 320 32 32 ILE CG1 C 28.539 0.1 1 321 32 32 ILE CG2 C 17.338 0.1 1 322 32 32 ILE CD1 C 12.700 0.1 1 323 32 32 ILE N N 117.771 0.1 1 324 33 33 LYS H H 8.051 0.01 1 325 33 33 LYS HA H 4.192 0.01 1 326 33 33 LYS HB2 H 2.045 0.01 1 327 33 33 LYS HB3 H 2.016 0.01 1 328 33 33 LYS HG2 H 1.609 0.01 1 329 33 33 LYS HG3 H 1.609 0.01 1 330 33 33 LYS HD2 H 1.780 0.01 2 331 33 33 LYS HD3 H 1.816 0.01 2 332 33 33 LYS HE2 H 3.021 0.01 1 333 33 33 LYS HE3 H 3.021 0.01 1 334 33 33 LYS CA C 57.754 0.1 1 335 33 33 LYS CB C 31.761 0.1 1 336 33 33 LYS CG C 24.485 0.1 1 337 33 33 LYS CD C 28.477 0.1 1 338 33 33 LYS CE C 41.547 0.1 1 339 33 33 LYS N N 119.817 0.1 1 340 34 34 ARG H H 8.265 0.01 1 341 34 34 ARG HA H 4.367 0.01 1 342 34 34 ARG HB2 H 2.061 0.01 2 343 34 34 ARG HB3 H 2.019 0.01 2 344 34 34 ARG HG2 H 1.794 0.01 2 345 34 34 ARG HG3 H 1.750 0.01 2 346 34 34 ARG HD2 H 3.297 0.01 2 347 34 34 ARG HD3 H 3.260 0.01 2 348 34 34 ARG CA C 56.855 0.1 1 349 34 34 ARG CG C 27.005 0.1 1 350 34 34 ARG CD C 42.878 0.1 1 351 34 34 ARG N N 117.067 0.1 1 352 35 35 ARG H H 8.011 0.01 1 353 35 35 ARG HA H 4.468 0.01 1 354 35 35 ARG HB2 H 2.013 0.01 2 355 35 35 ARG HB3 H 1.973 0.01 2 356 35 35 ARG HG2 H 1.772 0.01 1 357 35 35 ARG HG3 H 1.805 0.01 1 358 35 35 ARG HD2 H 3.240 0.01 2 359 35 35 ARG HD3 H 3.283 0.01 2 360 35 35 ARG CA C 55.811 0.1 1 361 35 35 ARG CB C 29.412 0.1 1 362 35 35 ARG CG C 26.861 0.1 1 363 35 35 ARG CD C 42.868 0.1 1 364 35 35 ARG N N 118.245 0.1 1 365 36 36 GLN H H 8.122 0.01 1 366 36 36 GLN HA H 4.240 0.01 1 367 36 36 GLN HB2 H 2.290 0.01 2 368 36 36 GLN HB3 H 2.256 0.01 2 369 36 36 GLN HG2 H 2.483 0.01 2 370 36 36 GLN HG3 H 2.475 0.01 2 371 36 36 GLN C C 175.730 0.1 1 372 36 36 GLN CA C 56.951 0.1 1 373 36 36 GLN CB C 27.957 0.1 1 374 36 36 GLN CG C 33.510 0.1 1 375 36 36 GLN N N 118.610 0.1 1 376 38 38 LYS H H 8.206 0.01 1 377 38 38 LYS HA H 4.370 0.01 1 378 38 38 LYS HB2 H 1.931 0.01 1 379 38 38 LYS HB3 H 1.931 0.01 1 380 38 38 LYS HG2 H 1.562 0.01 2 381 38 38 LYS HG3 H 1.520 0.01 2 382 38 38 LYS CA C 56.669 0.1 1 383 38 38 LYS CB C 32.411 0.1 1 384 38 38 LYS CG C 24.543 0.1 1 385 38 38 LYS N N 119.782 0.1 1 386 39 39 ILE H H 7.990 0.01 1 387 39 39 ILE HA H 4.176 0.01 1 388 39 39 ILE HB H 1.993 0.01 1 389 39 39 ILE HG12 H 1.634 0.01 2 390 39 39 ILE HG13 H 1.276 0.01 2 391 39 39 ILE HG2 H 0.995 0.01 1 392 39 39 ILE HD1 H 0.928 0.01 1 393 39 39 ILE CA C 61.404 0.1 1 394 39 39 ILE CB C 37.855 0.1 1 395 39 39 ILE CG1 C 27.441 0.1 1 396 39 39 ILE CG2 C 17.294 0.1 1 397 39 39 ILE CD1 C 12.744 0.1 1 398 39 39 ILE N N 119.330 0.1 1 399 40 40 ARG H H 8.300 0.01 1 400 40 40 ARG HA H 4.339 0.01 1 401 40 40 ARG HB2 H 1.962 0.01 2 402 40 40 ARG HB3 H 1.857 0.01 2 403 40 40 ARG HG2 H 1.790 0.01 2 404 40 40 ARG HG3 H 1.749 0.01 2 405 40 40 ARG HD2 H 3.298 0.01 1 406 40 40 ARG HD3 H 3.298 0.01 1 407 40 40 ARG CA C 56.598 0.1 1 408 40 40 ARG CB C 30.398 0.1 1 409 40 40 ARG CG C 27.007 0.1 1 410 40 40 ARG CD C 42.840 0.1 1 411 40 40 ARG N N 123.312 0.1 1 412 42 42 TYR H H 8.100 0.01 1 413 42 42 TYR HA H 4.514 0.01 1 414 42 42 TYR HB2 H 3.105 0.01 2 415 42 42 TYR HB3 H 3.165 0.01 2 416 42 42 TYR HD1 H 7.193 0.01 1 417 42 42 TYR HD2 H 7.193 0.01 1 418 42 42 TYR C C 175.692 0.1 1 419 42 42 TYR CA C 58.744 0.1 1 420 42 42 TYR CB C 38.315 0.1 1 421 42 42 TYR N N 118.798 0.1 1 422 43 43 THR H H 7.675 0.01 1 423 43 43 THR HA H 4.263 0.01 1 424 43 43 THR HB H 4.478 0.01 1 425 43 43 THR HG2 H 1.338 0.01 1 426 43 43 THR CA C 62.819 0.1 1 427 43 43 THR CB C 68.991 0.1 1 428 43 43 THR CG2 C 21.574 0.1 1 429 43 43 THR N N 113.614 0.1 1 430 44 44 MET H H 8.590 0.01 1 431 44 44 MET HA H 4.322 0.01 1 432 44 44 MET HG2 H 2.296 0.01 2 433 44 44 MET HG3 H 2.276 0.01 2 434 44 44 MET CA C 57.528 0.1 1 435 44 44 MET CG C 30.742 0.1 1 436 44 44 MET N N 120.519 0.1 1 437 45 45 ARG H H 8.347 0.01 1 438 45 45 ARG HA H 4.017 0.01 1 439 45 45 ARG HB2 H 1.964 0.01 2 440 45 45 ARG HB3 H 1.932 0.01 2 441 45 45 ARG HD2 H 3.291 0.01 2 442 45 45 ARG HD3 H 3.338 0.01 2 443 45 45 ARG C C 177.512 0.1 1 444 45 45 ARG CA C 58.942 0.1 1 445 45 45 ARG CB C 29.177 0.1 1 446 45 45 ARG CG C 26.912 0.1 1 447 45 45 ARG CD C 42.921 0.1 1 448 45 45 ARG N N 118.298 0.1 1 449 46 46 ARG H H 7.877 0.01 1 450 46 46 ARG HA H 4.230 0.01 1 451 46 46 ARG HB2 H 1.982 0.01 2 452 46 46 ARG HB3 H 1.935 0.01 2 453 46 46 ARG HG3 H 1.704 0.01 1 454 46 46 ARG HD2 H 3.286 0.01 1 455 46 46 ARG HD3 H 3.286 0.01 1 456 46 46 ARG C C 177.837 0.1 1 457 46 46 ARG CA C 57.768 0.1 1 458 46 46 ARG CB C 29.208 0.1 1 459 46 46 ARG CG C 26.642 0.1 1 460 46 46 ARG N N 118.625 0.1 1 461 47 47 LEU H H 8.033 0.01 1 462 47 47 LEU HA H 4.173 0.01 1 463 47 47 LEU HB2 H 1.908 0.01 2 464 47 47 LEU HB3 H 1.746 0.01 2 465 47 47 LEU HG H 1.853 0.01 1 466 47 47 LEU HD1 H 0.980 0.01 2 467 47 47 LEU HD2 H 0.930 0.01 2 468 47 47 LEU C C 178.362 0.1 1 469 47 47 LEU CA C 57.428 0.1 1 470 47 47 LEU CB C 41.223 0.1 1 471 47 47 LEU CG C 26.627 0.1 1 472 47 47 LEU CD1 C 24.587 0.1 1 473 47 47 LEU CD2 C 23.662 0.1 1 474 47 47 LEU N N 119.569 0.1 1 475 48 48 LEU H H 8.186 0.01 1 476 48 48 LEU HA H 4.179 0.01 1 477 48 48 LEU HB2 H 1.895 0.01 2 478 48 48 LEU HB3 H 1.742 0.01 2 479 48 48 LEU HG H 1.888 0.01 1 480 48 48 LEU HD1 H 0.949 0.01 2 481 48 48 LEU HD2 H 1.012 0.01 2 482 48 48 LEU CA C 56.951 0.1 1 483 48 48 LEU CB C 41.106 0.1 1 484 48 48 LEU CG C 26.688 0.1 1 485 48 48 LEU CD1 C 23.289 0.1 1 486 48 48 LEU CD2 C 24.835 0.1 1 487 48 48 LEU N N 118.853 0.1 1 488 49 49 GLN H H 8.098 0.01 1 489 49 49 GLN HA H 4.181 0.01 1 490 49 49 GLN HB2 H 2.249 0.01 2 491 49 49 GLN HB3 H 2.284 0.01 2 492 49 49 GLN HG2 H 2.615 0.01 2 493 49 49 GLN HG3 H 2.483 0.01 2 494 49 49 GLN C C 177.561 0.1 1 495 49 49 GLN CA C 57.708 0.1 1 496 49 49 GLN CB C 27.985 0.1 1 497 49 49 GLN CG C 33.717 0.1 1 498 49 49 GLN N N 118.112 0.1 1 499 50 50 GLU H H 8.136 0.01 1 500 50 50 GLU HA H 4.364 0.01 1 501 50 50 GLU HB2 H 2.290 0.01 1 502 50 50 GLU HB3 H 2.251 0.01 1 503 50 50 GLU HG2 H 2.612 0.01 1 504 50 50 GLU HG3 H 2.612 0.01 1 505 50 50 GLU C C 176.653 0.1 1 506 50 50 GLU CA C 56.946 0.1 1 507 50 50 GLU CB C 27.907 0.1 1 508 50 50 GLU CG C 32.791 0.1 1 509 50 50 GLU N N 117.589 0.1 1 510 51 51 THR H H 7.910 0.01 1 511 51 51 THR HA H 4.131 0.01 1 512 51 51 THR HB H 4.340 0.01 1 513 51 51 THR HG2 H 1.336 0.01 1 514 51 51 THR CA C 64.151 0.1 1 515 51 51 THR CB C 68.584 0.1 1 516 51 51 THR CG2 C 21.431 0.1 1 517 51 51 THR N N 111.513 0.1 1 518 52 52 GLU H H 7.945 0.01 1 519 52 52 GLU HA H 4.255 0.01 1 520 52 52 GLU HB2 H 2.251 0.01 1 521 52 52 GLU HB3 H 2.251 0.01 1 522 52 52 GLU HG2 H 2.608 0.01 2 523 52 52 GLU HG3 H 2.532 0.01 2 524 52 52 GLU C C 175.839 0.1 1 525 52 52 GLU CA C 56.734 0.1 1 526 52 52 GLU CB C 27.744 0.1 1 527 52 52 GLU CG C 33.284 0.1 1 528 52 52 GLU N N 118.024 0.1 1 529 53 53 LEU H H 7.756 0.01 1 530 53 53 LEU HA H 4.319 0.01 1 531 53 53 LEU HB2 H 1.668 0.01 1 532 53 53 LEU HB3 H 1.897 0.01 1 533 53 53 LEU HG H 1.848 0.01 1 534 53 53 LEU HD1 H 0.966 0.01 2 535 53 53 LEU HD2 H 1.079 0.01 2 536 53 53 LEU C C 176.581 0.1 1 537 53 53 LEU CA C 55.712 0.1 1 538 53 53 LEU CB C 42.123 0.1 1 539 53 53 LEU CG C 26.354 0.1 1 540 53 53 LEU CD1 C 22.961 0.1 1 541 53 53 LEU N N 118.383 0.1 1 542 54 54 VAL H H 7.525 0.01 1 543 54 54 VAL HA H 4.256 0.01 1 544 54 54 VAL HB H 2.254 0.01 1 545 54 54 VAL HG1 H 1.029 0.01 2 546 54 54 VAL HG2 H 1.015 0.01 2 547 54 54 VAL C C 174.764 0.1 1 548 54 54 VAL CA C 61.398 0.1 1 549 54 54 VAL CB C 32.318 0.1 1 550 54 54 VAL CG1 C 20.123 0.1 1 551 54 54 VAL CG2 C 21.109 0.1 1 552 54 54 VAL N N 113.648 0.1 1 553 55 55 GLU H H 7.997 0.01 1 554 55 55 GLU HA H 4.640 0.01 1 555 55 55 GLU HB2 H 2.047 0.01 2 556 55 55 GLU HB3 H 2.194 0.01 2 557 55 55 GLU HG2 H 2.631 0.01 2 558 55 55 GLU HG3 H 2.526 0.01 2 559 55 55 GLU C C 173.325 0.1 1 560 55 55 GLU CA C 54.188 0.1 1 561 55 55 GLU CB C 27.955 0.1 1 562 55 55 GLU CG C 33.131 0.1 1 563 55 55 GLU N N 121.184 0.1 1 564 56 56 PRO HA H 4.537 0.01 1 565 56 56 PRO HB2 H 2.346 0.01 2 566 56 56 PRO HB3 H 2.013 0.01 2 567 56 56 PRO HG2 H 2.075 0.01 1 568 56 56 PRO HG3 H 2.075 0.01 1 569 56 56 PRO HD2 H 3.817 0.01 2 570 56 56 PRO HD3 H 3.708 0.01 2 571 56 56 PRO CA C 63.053 0.1 1 572 56 56 PRO CB C 31.273 0.1 1 573 56 56 PRO CG C 26.902 0.1 1 574 56 56 PRO CD C 49.849 0.1 1 575 57 57 LEU H H 8.084 0.01 1 576 57 57 LEU HA H 4.443 0.01 1 577 57 57 LEU HB2 H 1.791 0.01 2 578 57 57 LEU HB3 H 1.699 0.01 2 579 57 57 LEU HD1 H 0.959 0.01 2 580 57 57 LEU HD2 H 1.056 0.01 2 581 57 57 LEU C C 176.398 0.1 1 582 57 57 LEU CA C 54.443 0.1 1 583 57 57 LEU CB C 42.117 0.1 1 584 57 57 LEU CD1 C 23.011 0.1 1 585 57 57 LEU CD2 C 24.175 0.1 1 586 57 57 LEU N N 119.781 0.1 1 587 58 58 GLY H H 8.058 0.01 1 588 58 58 GLY HA2 H 3.895 0.01 1 589 58 58 GLY HA3 H 3.895 0.01 1 590 58 58 GLY CA C 44.669 0.1 1 591 58 58 GLY N N 110.299 0.1 1 stop_ save_