data_34040 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; N-terminal motif dimerization of EGFR transmembrane domain in bicellar environment ; _BMRB_accession_number 34040 _BMRB_flat_file_name bmr34040.str _Entry_type original _Submission_date 2016-09-12 _Accession_date 2016-09-12 _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 Bragin P. . . 2 Bocharov E. . . 3 Mineev K. . . 4 Bocharova O. . . 5 Arseniev A. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 252 "13C chemical shifts" 190 "15N chemical shifts" 42 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-06-28 update BMRB 'update entry citation' 2017-03-30 original author 'original release' stop_ _Original_release_date 2017-03-27 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Conformation of the Epidermal Growth Factor Receptor Transmembrane Domain Dimer Dynamically Adapts to the Local Membrane Environment. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28291355 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bocharov E. V. . 2 Bragin P. E. . 3 Pavlov K. V. . 4 Bocharova O. V. . 5 Mineev K. S. . 6 Polyansky A. A. . 7 Volynsky P. E. . 8 Efremov R. G. . 9 Arseniev A. S. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 56 _Journal_issue 12 _Journal_ASTM BICHAW _Journal_ISSN 1520-4995 _Journal_CSD 0033 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1697 _Page_last 1705 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Epidermal growth factor receptor (E.C.2.7.10.1)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, 1' $entity_1 'entity_1, 2' $entity_1 stop_ _System_molecular_weight . _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 4733.849 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 44 _Mol_residue_sequence ; EGCPTNGPKIPSIATGMVGA LLLLLVVALGIGLFMRRRHI VRKR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 634 GLU 2 635 GLY 3 636 CYS 4 637 PRO 5 638 THR 6 639 ASN 7 640 GLY 8 641 PRO 9 642 LYS 10 643 ILE 11 644 PRO 12 645 SER 13 646 ILE 14 647 ALA 15 648 THR 16 649 GLY 17 650 MET 18 651 VAL 19 652 GLY 20 653 ALA 21 654 LEU 22 655 LEU 23 656 LEU 24 657 LEU 25 658 LEU 26 659 VAL 27 660 VAL 28 661 ALA 29 662 LEU 30 663 GLY 31 664 ILE 32 665 GLY 33 666 LEU 34 667 PHE 35 668 MET 36 669 ARG 37 670 ARG 38 671 ARG 39 672 HIS 40 673 ILE 41 674 VAL 42 675 ARG 43 676 LYS 44 677 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'EGFR, ERBB, ERBB1, HER1' 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 . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type bicelle _Details ; 0.01 % sodium azide, 50 mM phosphate buffer pH 5.8, 5 mM TCEP, 30 mM U-2H DHPC, 10 mM U-2H DMPC, 90% H2O/10% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 . mM . DHPC 30 mM [U-2H] DMPC 10 mM [U-2H] TCEP 5 mM 'natural abundance' 'phosphate buffer pH 5.8' 50 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details Cryoprobe save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_with_heteronuclear_filtration_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY with heteronuclear filtration' _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_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C 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' 50 . mM pH 5.8 . pH pressure 1 . atm temperature 313 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 TSP H 1 'methyl protons' ppm 0 external direct . . . 1 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C NOESY with heteronuclear filtration' '2D 1H-13C HSQC' '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 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 1 634 1 GLU HA H 4.111 0.020 1 2 634 1 GLU HB2 H 2.157 0.020 2 3 634 1 GLU HB3 H 2.185 0.020 2 4 634 1 GLU HG2 H 2.432 0.020 2 5 634 1 GLU HG3 H 2.432 0.020 2 6 634 1 GLU C C 175.462 0.400 1 7 634 1 GLU CA C 70.384 0.400 1 8 634 1 GLU CB C 29.912 0.400 1 9 634 1 GLU CG C 35.058 0.400 1 10 635 2 GLY H H 8.087 0.020 1 11 635 2 GLY HA2 H 4.068 0.020 2 12 635 2 GLY HA3 H 4.068 0.020 2 13 635 2 GLY C C 173.198 0.400 1 14 635 2 GLY CA C 44.343 0.400 1 15 635 2 GLY N N 113.609 0.400 1 16 636 3 CYS H H 8.361 0.020 1 17 636 3 CYS HA H 5.069 0.020 1 18 636 3 CYS HB2 H 3.267 0.020 2 19 636 3 CYS HB3 H 2.929 0.020 2 20 636 3 CYS CA C 53.078 0.400 1 21 636 3 CYS CB C 40.391 0.400 1 22 636 3 CYS N N 120.710 0.400 1 23 637 4 PRO HA H 4.540 0.020 1 24 637 4 PRO HB2 H 2.336 0.020 2 25 637 4 PRO HB3 H 2.001 0.020 2 26 637 4 PRO HG2 H 2.086 0.020 2 27 637 4 PRO HD2 H 3.870 0.020 2 28 637 4 PRO HD3 H 3.758 0.020 2 29 637 4 PRO C C 176.567 0.400 1 30 637 4 PRO CA C 63.212 0.400 1 31 637 4 PRO CB C 31.971 0.400 1 32 637 4 PRO CG C 27.201 0.400 1 33 637 4 PRO CD C 50.542 0.400 1 34 638 5 THR H H 8.173 0.020 1 35 638 5 THR HA H 4.343 0.020 1 36 638 5 THR HB H 4.315 0.020 1 37 638 5 THR HG2 H 1.243 0.020 1 38 638 5 THR C C 173.298 0.400 1 39 638 5 THR CA C 61.310 0.400 1 40 638 5 THR CB C 69.612 0.400 1 41 638 5 THR CG2 C 21.368 0.400 1 42 638 5 THR N N 113.758 0.400 1 43 639 6 ASN H H 7.949 0.020 1 44 639 6 ASN HA H 4.819 0.020 1 45 639 6 ASN HB2 H 2.796 0.020 2 46 639 6 ASN HB3 H 2.880 0.020 2 47 639 6 ASN C C 174.746 0.400 1 48 639 6 ASN CA C 54.460 0.400 1 49 639 6 ASN CB C 39.069 0.400 1 50 639 6 ASN N N 125.806 0.400 1 51 640 7 GLY H H 8.075 0.020 1 52 640 7 GLY HA2 H 4.174 0.020 2 53 640 7 GLY HA3 H 4.048 0.020 2 54 640 7 GLY CA C 44.244 0.400 1 55 640 7 GLY N N 108.678 0.400 1 56 641 8 PRO HA H 4.481 0.020 1 57 641 8 PRO HB2 H 2.277 0.020 2 58 641 8 PRO HB3 H 1.893 0.020 2 59 641 8 PRO HG2 H 2.038 0.020 2 60 641 8 PRO HD2 H 3.657 0.020 2 61 641 8 PRO HD3 H 3.657 0.020 2 62 641 8 PRO C C 176.451 0.400 1 63 641 8 PRO CA C 62.742 0.400 1 64 641 8 PRO CB C 32.122 0.400 1 65 641 8 PRO CG C 27.027 0.400 1 66 641 8 PRO CD C 49.525 0.400 1 67 642 9 LYS H H 8.441 0.020 1 68 642 9 LYS HA H 4.375 0.020 1 69 642 9 LYS HB2 H 1.786 0.020 2 70 642 9 LYS HB3 H 1.839 0.020 2 71 642 9 LYS HG2 H 1.499 0.020 2 72 642 9 LYS HG3 H 1.499 0.020 2 73 642 9 LYS HD2 H 1.711 0.020 2 74 642 9 LYS HD3 H 1.711 0.020 2 75 642 9 LYS HE2 H 3.029 0.020 2 76 642 9 LYS HE3 H 3.029 0.020 2 77 642 9 LYS C C 175.902 0.400 1 78 642 9 LYS CA C 55.742 0.400 1 79 642 9 LYS CB C 32.826 0.400 1 80 642 9 LYS CG C 24.473 0.400 1 81 642 9 LYS CD C 28.765 0.400 1 82 642 9 LYS CE C 42.108 0.400 1 83 642 9 LYS N N 121.590 0.400 1 84 643 10 ILE H H 8.195 0.020 1 85 643 10 ILE HA H 4.430 0.020 1 86 643 10 ILE HB H 1.947 0.020 1 87 643 10 ILE HG12 H 1.608 0.020 2 88 643 10 ILE HG13 H 1.222 0.020 2 89 643 10 ILE HG2 H 0.973 0.020 1 90 643 10 ILE HD1 H 0.895 0.020 1 91 643 10 ILE CA C 59.137 0.400 1 92 643 10 ILE CB C 38.100 0.400 1 93 643 10 ILE CG1 C 27.128 0.400 1 94 643 10 ILE CG2 C 17.224 0.400 1 95 643 10 ILE CD1 C 12.293 0.400 1 96 643 10 ILE N N 121.876 0.400 1 97 644 11 PRO HA H 4.485 0.020 1 98 644 11 PRO HB2 H 2.402 0.020 2 99 644 11 PRO HB3 H 1.961 0.020 2 100 644 11 PRO HG2 H 2.054 0.020 2 101 644 11 PRO HD2 H 3.651 0.020 2 102 644 11 PRO HD3 H 3.952 0.020 2 103 644 11 PRO C C 176.740 0.400 1 104 644 11 PRO CA C 63.349 0.400 1 105 644 11 PRO CB C 32.026 0.400 1 106 644 11 PRO CG C 27.482 0.400 1 107 644 11 PRO CD C 50.590 0.400 1 108 645 12 SER H H 8.335 0.020 1 109 645 12 SER HA H 4.439 0.020 1 110 645 12 SER HB2 H 4.061 0.020 2 111 645 12 SER HB3 H 4.021 0.020 2 112 645 12 SER C C 175.526 0.400 1 113 645 12 SER CA C 59.784 0.400 1 114 645 12 SER CB C 63.607 0.400 1 115 645 12 SER N N 116.442 0.400 1 116 646 13 ILE H H 8.315 0.020 1 117 646 13 ILE HA H 4.005 0.020 1 118 646 13 ILE HB H 1.943 0.020 1 119 646 13 ILE HG12 H 1.641 0.020 2 120 646 13 ILE HG13 H 1.250 0.020 2 121 646 13 ILE HG2 H 0.937 0.020 1 122 646 13 ILE HD1 H 0.899 0.020 1 123 646 13 ILE C C 175.974 0.400 1 124 646 13 ILE CA C 62.684 0.400 1 125 646 13 ILE CB C 38.310 0.400 1 126 646 13 ILE CG1 C 28.018 0.400 1 127 646 13 ILE CG2 C 17.332 0.400 1 128 646 13 ILE CD1 C 13.112 0.400 1 129 646 13 ILE N N 121.039 0.400 1 130 647 14 ALA H H 8.168 0.020 1 131 647 14 ALA HA H 4.140 0.020 1 132 647 14 ALA HB H 1.474 0.020 1 133 647 14 ALA C C 178.012 0.400 1 134 647 14 ALA CA C 54.232 0.400 1 135 647 14 ALA CB C 18.299 0.400 1 136 647 14 ALA N N 123.321 0.400 1 137 648 15 THR H H 7.926 0.020 1 138 648 15 THR HA H 3.931 0.020 1 139 648 15 THR HB H 4.301 0.020 1 140 648 15 THR HG2 H 1.224 0.020 1 141 648 15 THR C C 176.364 0.400 1 142 648 15 THR CA C 65.986 0.400 1 143 648 15 THR CB C 68.439 0.400 1 144 648 15 THR CG2 C 22.216 0.400 1 145 648 15 THR N N 113.087 0.400 1 146 649 16 GLY H H 8.456 0.020 1 147 649 16 GLY HA2 H 3.879 0.020 2 148 649 16 GLY HA3 H 3.879 0.020 2 149 649 16 GLY C C 174.572 0.400 1 150 649 16 GLY CA C 46.908 0.400 1 151 649 16 GLY N N 108.694 0.400 1 152 650 17 MET H H 8.265 0.020 1 153 650 17 MET HA H 4.258 0.020 1 154 650 17 MET HB2 H 2.277 0.020 2 155 650 17 MET HB3 H 2.072 0.020 2 156 650 17 MET HG2 H 2.682 0.020 2 157 650 17 MET HG3 H 2.540 0.020 2 158 650 17 MET HE H 1.983 0.020 1 159 650 17 MET C C 177.405 0.400 1 160 650 17 MET CA C 58.646 0.400 1 161 650 17 MET CB C 32.628 0.400 1 162 650 17 MET CG C 32.649 0.400 1 163 650 17 MET CE C 16.879 0.400 1 164 650 17 MET N N 119.692 0.400 1 165 651 18 VAL H H 8.209 0.020 1 166 651 18 VAL HA H 3.578 0.020 1 167 651 18 VAL HB H 2.246 0.020 1 168 651 18 VAL HG1 H 0.939 0.020 2 169 651 18 VAL HG2 H 1.085 0.020 2 170 651 18 VAL C C 177.376 0.400 1 171 651 18 VAL CA C 66.973 0.400 1 172 651 18 VAL CB C 30.904 0.400 1 173 651 18 VAL CG1 C 21.312 0.400 2 174 651 18 VAL CG2 C 23.223 0.400 2 175 651 18 VAL N N 118.267 0.400 1 176 652 19 GLY H H 8.416 0.020 1 177 652 19 GLY HA2 H 3.655 0.020 2 178 652 19 GLY HA3 H 3.733 0.020 2 179 652 19 GLY C C 173.994 0.400 1 180 652 19 GLY CA C 47.538 0.400 1 181 652 19 GLY N N 106.185 0.400 1 182 653 20 ALA H H 8.246 0.020 1 183 653 20 ALA HA H 3.977 0.020 1 184 653 20 ALA HB H 1.495 0.020 1 185 653 20 ALA C C 178.401 0.400 1 186 653 20 ALA CA C 55.207 0.400 1 187 653 20 ALA CB C 18.146 0.400 1 188 653 20 ALA N N 122.198 0.400 1 189 654 21 LEU H H 8.096 0.020 1 190 654 21 LEU HA H 4.001 0.020 1 191 654 21 LEU HB2 H 1.893 0.020 2 192 654 21 LEU HB3 H 1.662 0.020 2 193 654 21 LEU HG H 1.850 0.020 1 194 654 21 LEU HD1 H 0.832 0.020 2 195 654 21 LEU HD2 H 0.883 0.020 2 196 654 21 LEU C C 177.969 0.400 1 197 654 21 LEU CA C 57.850 0.400 1 198 654 21 LEU CB C 41.565 0.400 1 199 654 21 LEU CG C 26.867 0.400 1 200 654 21 LEU CD1 C 23.826 0.400 2 201 654 21 LEU CD2 C 24.426 0.400 2 202 654 21 LEU N N 117.004 0.400 1 203 655 22 LEU H H 8.351 0.020 1 204 655 22 LEU HA H 4.016 0.020 1 205 655 22 LEU HB2 H 1.921 0.020 2 206 655 22 LEU HB3 H 1.517 0.020 2 207 655 22 LEU HG H 1.875 0.020 1 208 655 22 LEU HD1 H 0.828 0.020 2 209 655 22 LEU HD2 H 0.866 0.020 2 210 655 22 LEU C C 177.853 0.400 1 211 655 22 LEU CA C 58.021 0.400 1 212 655 22 LEU CB C 41.453 0.400 1 213 655 22 LEU CG C 26.632 0.400 1 214 655 22 LEU CD1 C 23.324 0.400 2 215 655 22 LEU CD2 C 24.962 0.400 2 216 655 22 LEU N N 118.059 0.400 1 217 656 23 LEU H H 8.224 0.020 1 218 656 23 LEU HA H 3.985 0.020 1 219 656 23 LEU HB2 H 1.900 0.020 1 220 656 23 LEU HB3 H 1.764 0.020 1 221 656 23 LEU HG H 1.850 0.020 1 222 656 23 LEU HD1 H 0.838 0.020 2 223 656 23 LEU HD2 H 0.885 0.020 2 224 656 23 LEU C C 177.917 0.400 1 225 656 23 LEU CA C 58.156 0.400 1 226 656 23 LEU CB C 41.505 0.400 1 227 656 23 LEU CG C 26.853 0.400 1 228 656 23 LEU CD1 C 23.845 0.400 2 229 656 23 LEU CD2 C 24.558 0.400 2 230 656 23 LEU N N 117.846 0.400 1 231 657 24 LEU H H 8.143 0.020 1 232 657 24 LEU HA H 3.901 0.020 1 233 657 24 LEU HB2 H 1.683 0.020 2 234 657 24 LEU HB3 H 1.899 0.020 2 235 657 24 LEU HG H 1.831 0.020 1 236 657 24 LEU HD1 H 0.827 0.020 2 237 657 24 LEU HD2 H 0.886 0.020 2 238 657 24 LEU C C 177.917 0.400 1 239 657 24 LEU CA C 58.242 0.400 1 240 657 24 LEU CB C 41.444 0.400 1 241 657 24 LEU CG C 26.734 0.400 1 242 657 24 LEU CD1 C 23.700 0.400 2 243 657 24 LEU CD2 C 24.504 0.400 2 244 657 24 LEU N N 118.397 0.400 1 245 658 25 LEU H H 8.245 0.020 1 246 658 25 LEU HA H 4.001 0.020 1 247 658 25 LEU HB2 H 1.878 0.020 2 248 658 25 LEU HB3 H 1.773 0.020 2 249 658 25 LEU HG H 1.826 0.020 1 250 658 25 LEU HD1 H 0.842 0.020 2 251 658 25 LEU HD2 H 0.869 0.020 2 252 658 25 LEU C C 177.917 0.400 1 253 658 25 LEU CA C 58.203 0.400 1 254 658 25 LEU CB C 41.773 0.400 1 255 658 25 LEU CG C 26.715 0.400 1 256 658 25 LEU CD1 C 23.878 0.400 2 257 658 25 LEU CD2 C 24.348 0.400 2 258 658 25 LEU N N 118.309 0.400 1 259 659 26 VAL H H 8.173 0.020 1 260 659 26 VAL HA H 3.589 0.020 1 261 659 26 VAL HB H 2.312 0.020 1 262 659 26 VAL HG1 H 0.940 0.020 2 263 659 26 VAL HG2 H 1.080 0.020 2 264 659 26 VAL C C 177.385 0.400 1 265 659 26 VAL CA C 67.131 0.400 1 266 659 26 VAL CB C 31.117 0.400 1 267 659 26 VAL CG1 C 21.368 0.400 2 268 659 26 VAL CG2 C 22.919 0.400 2 269 659 26 VAL N N 118.392 0.400 1 270 660 27 VAL H H 8.290 0.020 1 271 660 27 VAL HA H 3.574 0.020 1 272 660 27 VAL HB H 2.252 0.020 1 273 660 27 VAL HG1 H 0.906 0.020 2 274 660 27 VAL HG2 H 1.036 0.020 2 275 660 27 VAL C C 176.901 0.400 1 276 660 27 VAL CA C 67.046 0.400 1 277 660 27 VAL CB C 30.970 0.400 1 278 660 27 VAL CG1 C 21.372 0.400 2 279 660 27 VAL CG2 C 23.040 0.400 2 280 660 27 VAL N N 119.385 0.400 1 281 661 28 ALA H H 8.573 0.020 1 282 661 28 ALA HA H 3.948 0.020 1 283 661 28 ALA HB H 1.494 0.020 1 284 661 28 ALA C C 178.795 0.400 1 285 661 28 ALA CA C 55.648 0.400 1 286 661 28 ALA CB C 17.915 0.400 1 287 661 28 ALA N N 121.190 0.400 1 288 662 29 LEU H H 8.472 0.020 1 289 662 29 LEU HA H 4.042 0.020 1 290 662 29 LEU HB2 H 1.900 0.020 2 291 662 29 LEU HB3 H 1.619 0.020 2 292 662 29 LEU HG H 1.873 0.020 1 293 662 29 LEU HD1 H 0.879 0.020 2 294 662 29 LEU HD2 H 0.903 0.020 2 295 662 29 LEU C C 178.362 0.400 1 296 662 29 LEU CA C 57.819 0.400 1 297 662 29 LEU CB C 41.675 0.400 1 298 662 29 LEU CG C 26.881 0.400 1 299 662 29 LEU CD1 C 24.066 0.400 2 300 662 29 LEU CD2 C 24.681 0.400 2 301 662 29 LEU N N 116.936 0.400 1 302 663 30 GLY H H 8.620 0.020 1 303 663 30 GLY HA2 H 3.733 0.020 2 304 663 30 GLY HA3 H 3.637 0.020 2 305 663 30 GLY C C 174.558 0.400 1 306 663 30 GLY CA C 47.536 0.400 1 307 663 30 GLY N N 106.464 0.400 1 308 664 31 ILE H H 8.681 0.020 1 309 664 31 ILE HA H 3.769 0.020 1 310 664 31 ILE HB H 2.031 0.020 1 311 664 31 ILE HG12 H 1.955 0.020 2 312 664 31 ILE HG13 H 1.030 0.020 2 313 664 31 ILE HG2 H 0.973 0.020 1 314 664 31 ILE HD1 H 0.807 0.020 1 315 664 31 ILE C C 177.804 0.400 1 316 664 31 ILE CA C 65.467 0.400 1 317 664 31 ILE CB C 37.521 0.400 1 318 664 31 ILE CG1 C 29.076 0.400 1 319 664 31 ILE CG2 C 17.438 0.400 1 320 664 31 ILE CD1 C 13.526 0.400 1 321 664 31 ILE N N 121.081 0.400 1 322 665 32 GLY H H 8.581 0.020 1 323 665 32 GLY HA2 H 3.822 0.020 2 324 665 32 GLY HA3 H 3.729 0.020 2 325 665 32 GLY C C 174.930 0.400 1 326 665 32 GLY CA C 47.613 0.400 1 327 665 32 GLY N N 107.217 0.400 1 328 666 33 LEU H H 8.559 0.020 1 329 666 33 LEU CA C 57.655 0.400 1 330 666 33 LEU N N 120.738 0.400 1 331 667 34 PHE H H 8.293 0.020 1 332 667 34 PHE HA H 4.244 0.020 1 333 667 34 PHE HB2 H 3.364 0.020 2 334 667 34 PHE HB3 H 3.219 0.020 2 335 667 34 PHE HD1 H 7.287 0.020 1 336 667 34 PHE HD2 H 7.287 0.020 1 337 667 34 PHE HE1 H 7.360 0.020 1 338 667 34 PHE HE2 H 7.360 0.020 1 339 667 34 PHE HZ H 7.346 0.020 1 340 667 34 PHE C C 177.433 0.400 1 341 667 34 PHE CA C 61.134 0.400 1 342 667 34 PHE CB C 39.309 0.400 1 343 667 34 PHE CD1 C 128.936 0.400 3 344 667 34 PHE CE1 C 128.842 0.400 3 345 667 34 PHE CZ C 127.252 0.400 1 346 667 34 PHE N N 119.333 0.400 1 347 668 35 MET H H 8.569 0.020 1 348 668 35 MET HA H 4.132 0.020 1 349 668 35 MET HB2 H 2.294 0.020 2 350 668 35 MET HB3 H 2.213 0.020 2 351 668 35 MET HG2 H 2.745 0.020 2 352 668 35 MET HG3 H 2.887 0.020 2 353 668 35 MET HE H 2.135 0.020 1 354 668 35 MET C C 176.355 0.400 1 355 668 35 MET CA C 57.715 0.400 1 356 668 35 MET CB C 32.498 0.400 1 357 668 35 MET CG C 32.714 0.400 1 358 668 35 MET CE C 16.735 0.400 1 359 668 35 MET N N 116.863 0.400 1 360 669 36 ARG H H 7.822 0.020 1 361 669 36 ARG HB2 H 2.043 0.020 2 362 669 36 ARG HB3 H 1.962 0.020 2 363 669 36 ARG HG2 H 1.813 0.020 2 364 669 36 ARG HG3 H 1.767 0.020 2 365 669 36 ARG HD2 H 3.215 0.020 2 366 669 36 ARG HD3 H 3.215 0.020 2 367 669 36 ARG HE H 7.607 0.020 1 368 669 36 ARG C C 177.606 0.400 1 369 669 36 ARG CA C 57.619 0.400 1 370 669 36 ARG CB C 30.107 0.400 1 371 669 36 ARG CG C 27.201 0.400 1 372 669 36 ARG CD C 43.337 0.400 1 373 669 36 ARG N N 118.917 0.400 1 374 669 36 ARG NE N 84.664 0.400 1 375 670 37 ARG H H 7.898 0.020 1 376 670 37 ARG HA H 4.199 0.020 1 377 670 37 ARG HB2 H 1.923 0.020 2 378 670 37 ARG HB3 H 1.832 0.020 2 379 670 37 ARG HG2 H 1.705 0.020 2 380 670 37 ARG HG3 H 1.705 0.020 2 381 670 37 ARG HD2 H 3.168 0.020 2 382 670 37 ARG HD3 H 3.168 0.020 2 383 670 37 ARG HE H 7.499 0.020 1 384 670 37 ARG C C 176.315 0.400 1 385 670 37 ARG CA C 56.889 0.400 1 386 670 37 ARG CB C 29.982 0.400 1 387 670 37 ARG CG C 27.062 0.400 1 388 670 37 ARG CD C 43.225 0.400 1 389 670 37 ARG N N 118.654 0.400 1 390 670 37 ARG NE N 84.804 0.400 1 391 671 38 ARG H H 7.848 0.020 1 392 671 38 ARG HA H 4.170 0.020 1 393 671 38 ARG HB2 H 1.634 0.020 2 394 671 38 ARG HB3 H 1.749 0.020 2 395 671 38 ARG HG2 H 1.480 0.020 2 396 671 38 ARG HG3 H 1.480 0.020 2 397 671 38 ARG HD2 H 3.071 0.020 2 398 671 38 ARG HD3 H 3.071 0.020 2 399 671 38 ARG HE H 7.363 0.020 1 400 671 38 ARG C C 175.896 0.400 1 401 671 38 ARG CA C 56.074 0.400 1 402 671 38 ARG CB C 30.155 0.400 1 403 671 38 ARG CG C 26.751 0.400 1 404 671 38 ARG CD C 43.113 0.400 1 405 671 38 ARG N N 119.087 0.400 1 406 672 39 HIS H H 8.088 0.020 1 407 672 39 HIS HA H 4.674 0.020 1 408 672 39 HIS HB2 H 3.332 0.020 2 409 672 39 HIS HB3 H 3.203 0.020 2 410 672 39 HIS HD2 H 7.335 0.020 1 411 672 39 HIS HE1 H 8.618 0.020 1 412 672 39 HIS C C 174.494 0.400 1 413 672 39 HIS CA C 55.929 0.400 1 414 672 39 HIS CB C 28.660 0.400 1 415 672 39 HIS CD2 C 117.310 0.400 1 416 672 39 HIS CE1 C 133.857 0.400 1 417 672 39 HIS N N 118.817 0.400 1 418 673 40 ILE H H 7.917 0.020 1 419 673 40 ILE HA H 4.161 0.020 1 420 673 40 ILE HB H 1.856 0.020 1 421 673 40 ILE HG12 H 1.495 0.020 2 422 673 40 ILE HG13 H 1.184 0.020 2 423 673 40 ILE HG2 H 0.899 0.020 1 424 673 40 ILE HD1 H 0.869 0.020 1 425 673 40 ILE C C 175.497 0.400 1 426 673 40 ILE CA C 61.102 0.400 1 427 673 40 ILE CB C 38.503 0.400 1 428 673 40 ILE CG1 C 27.203 0.400 1 429 673 40 ILE CG2 C 17.171 0.400 1 430 673 40 ILE CD1 C 12.691 0.400 1 431 673 40 ILE N N 121.502 0.400 1 432 674 41 VAL H H 8.045 0.020 1 433 674 41 VAL HA H 4.123 0.020 1 434 674 41 VAL HB H 2.060 0.020 1 435 674 41 VAL HG1 H 0.945 0.020 2 436 674 41 VAL HG2 H 0.966 0.020 2 437 674 41 VAL C C 175.438 0.400 1 438 674 41 VAL CA C 61.956 0.400 1 439 674 41 VAL CG1 C 20.921 0.400 2 440 674 41 VAL CG2 C 20.437 0.400 2 441 674 41 VAL N N 123.358 0.400 1 442 675 42 ARG H H 8.261 0.020 1 443 675 42 ARG HA H 4.382 0.020 1 444 675 42 ARG HB2 H 1.867 0.020 2 445 675 42 ARG HB3 H 1.763 0.020 2 446 675 42 ARG HG2 H 1.659 0.020 2 447 675 42 ARG HG3 H 1.659 0.020 2 448 675 42 ARG HD2 H 3.201 0.020 2 449 675 42 ARG HD3 H 3.201 0.020 2 450 675 42 ARG CA C 55.651 0.400 1 451 675 42 ARG CB C 30.819 0.400 1 452 675 42 ARG CG C 26.858 0.400 1 453 675 42 ARG CD C 43.244 0.400 1 454 675 42 ARG N N 125.104 0.400 1 455 676 43 LYS H H 8.297 0.020 1 456 676 43 LYS HA H 4.319 0.020 1 457 676 43 LYS HB2 H 1.780 0.020 2 458 676 43 LYS HB3 H 1.868 0.020 2 459 676 43 LYS HG2 H 1.429 0.020 2 460 676 43 LYS HG3 H 1.429 0.020 2 461 676 43 LYS HD2 H 1.718 0.020 2 462 676 43 LYS HD3 H 1.718 0.020 2 463 676 43 LYS HE2 H 3.018 0.020 2 464 676 43 LYS HE3 H 3.018 0.020 2 465 676 43 LYS C C 175.110 0.400 1 466 676 43 LYS CA C 56.264 0.400 1 467 676 43 LYS CB C 32.899 0.400 1 468 676 43 LYS CG C 24.513 0.400 1 469 676 43 LYS CD C 28.831 0.400 1 470 676 43 LYS CE C 42.099 0.400 1 471 676 43 LYS N N 123.699 0.400 1 472 677 44 ARG H H 7.926 0.020 1 473 677 44 ARG HA H 4.177 0.020 1 474 677 44 ARG HB2 H 1.854 0.020 2 475 677 44 ARG HB3 H 1.737 0.020 2 476 677 44 ARG HG2 H 1.627 0.020 2 477 677 44 ARG HG3 H 1.627 0.020 2 478 677 44 ARG HD2 H 3.211 0.020 2 479 677 44 ARG HD3 H 3.211 0.020 2 480 677 44 ARG CA C 57.184 0.400 1 481 677 44 ARG CB C 31.426 0.400 1 482 677 44 ARG CG C 26.980 0.400 1 483 677 44 ARG CD C 43.170 0.400 1 484 677 44 ARG N N 127.674 0.400 1 stop_ save_