data_18888 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; EGFR transmembrane - juxtamembrane (TM-JM) segment in bicelles: MD guided NMR refined structure. ; _BMRB_accession_number 18888 _BMRB_flat_file_name bmr18888.str _Entry_type original _Submission_date 2012-12-11 _Accession_date 2012-12-11 _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 Endres Nicolas F. . 2 Das Rahul . . 3 Smith Adam . . 4 Arkhipov Anton . . 5 Kovacs Erika . . 6 Huang Yongjian . . 7 Pelton Jeffrey G. . 8 Shan Yibing . . 9 Shaw David E. . 10 Wemmer David E. . 11 Groves Jay T. . 12 Kuriyan John . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 226 "13C chemical shifts" 223 "15N chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-14 original author . stop_ _Original_release_date 2013-02-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Conformational Coupling across the Plasma Membrane in Activation of the EGF Receptor' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23374349 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Endres Nicolas F. . 2 Das Rahul . . 3 Smith Adam . . 4 Arkhipov Anton . . 5 Kovacs Erika . . 6 Huang Yongjian . . 7 Pelton Jeffrey G. . 8 Shan Yibing . . 9 Shaw David E. . 10 Wemmer David E. . 11 Groves Jay T. . 12 Kuriyan John . . stop_ _Journal_abbreviation Cell _Journal_volume 152 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 543 _Page_last 556 _Year 2013 _Details . save_ save_citation_2 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Architecture and Membrane Interactions of the EGF Receptor' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23374350 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Arkhipov Anton . . 2 Shan Yibing . . 3 Das Rahul . . 4 Endres Nicolas . . 5 Eastwood Michael P. . 6 Wemmer David E. . 7 Kuriyan John . . 8 Shaw David E. . stop_ _Journal_abbreviation Cell _Journal_volume 152 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 557 _Page_last 569 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'EGFR transmembrane - juxtamembrane (TM-JM) segment' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'EGFR transmembrane - juxtamembrane (TM-JM) segment, 1' $EGFR_TM-JM 'EGFR transmembrane - juxtamembrane (TM-JM) segment, 2' $EGFR_TM-JM 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_EGFR_TM-JM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common EGFR_TM-JM _Molecular_mass 6779.323 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 60 _Mol_residue_sequence ; KIPSIATGLVGALLLLLVVA LGIGLFIRRRHIVRKRTLRR LLQERELVEPLTPSGEKLWS ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 ILE 3 PRO 4 SER 5 ILE 6 ALA 7 THR 8 GLY 9 LEU 10 VAL 11 GLY 12 ALA 13 LEU 14 LEU 15 LEU 16 LEU 17 LEU 18 VAL 19 VAL 20 ALA 21 LEU 22 GLY 23 ILE 24 GLY 25 LEU 26 PHE 27 ILE 28 ARG 29 ARG 30 ARG 31 HIS 32 ILE 33 VAL 34 ARG 35 LYS 36 ARG 37 THR 38 LEU 39 ARG 40 ARG 41 LEU 42 LEU 43 GLN 44 GLU 45 ARG 46 GLU 47 LEU 48 VAL 49 GLU 50 PRO 51 LEU 52 THR 53 PRO 54 SER 55 GLY 56 GLU 57 LYS 58 LEU 59 TRP 60 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 2M20 "Egfr Transmembrane - Juxtamembrane (tm-jm) Segment In Bicelles: Md Guided Nmr Refined Structure" 100.00 60 100.00 100.00 2.17e-30 REF XP_009241058 "PREDICTED: epidermal growth factor receptor-like [Pongo abelii]" 56.67 185 97.06 100.00 4.38e-12 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $EGFR_TM-JM 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 $EGFR_TM-JM 'recombinant technology' . Escherichia coli . pMMHb 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 $EGFR_TM-JM 0.300 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' MES 50 mM 'natural abundance' TCEP 5 mM 'natural abundance' EDTA 1 mM 'natural abundance' AMESF 0.05 mM 'natural abundance' D2O 10 % [U-2H] 'sodium azide' 0.02 % 'natural abundance' 'DMPC (D54)' 9.4 mM '[U-99% 2H]' 'DHPC (D22)' 37.98 mM '[U-99% 2H]' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $EGFR_TM-JM 0.300 mM '[U-100% 13C; U-100% 15N]' MES 50 mM 'natural abundance' TCEP 5 mM 'natural abundance' EDTA 1 mM 'natural abundance' AMESF 0.05 mM 'natural abundance' D2O 10 % [U-2H] 'sodium azide' 0.02 % 'natural abundance' 'DMPC (D54)' 9.4 mM '[U-99% 2H]' 'DHPC (D22)' 37.98 mM '[U-99% 2H]' H2O 90 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $EGFR_TM-JM 0.300 mM 'natural abundance' MES 50 mM 'natural abundance' TCEP 5 mM 'natural abundance' EDTA 1 mM 'natural abundance' AMESF 0.05 mM 'natural abundance' D2O 10 % [U-2H] 'sodium azide' 0.02 % 'natural abundance' 'DMPC (D54)' 18.8 mM '[U-99% 2H]' 'DHPC (D22)' 77.86 mM '[U-99% 2H]' 'EGFR TM-JM' 0.300 mM 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version v1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version v3.0 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version v3.0 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version v3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Yang Shen, Frank Delaglio, Gabriel Cornilescu, and Ad Bax,' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version v1.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance-II _Field_strength 900 _Details 'With CP-TCI probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'With TXI probe' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'With CP-TCI probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 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_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_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_2 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_15N-13C_F1_filtered/F3_edited_NOESY-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-13C F1 filtered/F3 edited NOESY-HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_TROSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _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' 0.05 . M pH 6.2 0.2 pH pressure 1 . atm temperature 312 . 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HCCH-COSY' '3D HCCH-TOCSY' '2D 1H-15N TROSY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'EGFR transmembrane - juxtamembrane (TM-JM) segment, 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 LYS C C 176.073 0.200 1 2 1 1 LYS CA C 63.472 0.200 1 3 1 1 LYS CB C 31.915 0.200 1 4 2 2 ILE H H 7.664 0.040 1 5 2 2 ILE HA H 4.378 0.040 1 6 2 2 ILE HB H 1.890 0.040 1 7 2 2 ILE HG13 H 1.593 0.040 2 8 2 2 ILE HG2 H 0.841 0.040 1 9 2 2 ILE HD1 H 0.670 0.040 1 10 2 2 ILE CA C 57.034 0.200 1 11 2 2 ILE CB C 43.310 0.200 1 12 2 2 ILE CG2 C 17.839 0.200 1 13 2 2 ILE CD1 C 13.854 0.200 1 14 2 2 ILE N N 127.991 0.150 1 15 3 3 PRO HA H 4.348 0.040 1 16 3 3 PRO HB2 H 1.820 0.040 2 17 3 3 PRO HG3 H 2.229 0.040 2 18 3 3 PRO HD3 H 3.673 0.040 2 19 3 3 PRO CA C 63.373 0.200 1 20 3 3 PRO CB C 32.206 0.200 1 21 3 3 PRO CG C 27.264 0.200 1 22 3 3 PRO CD C 50.814 0.200 1 23 4 4 SER HA H 4.348 0.040 1 24 4 4 SER HB3 H 3.779 0.040 2 25 4 4 SER C C 175.984 0.200 1 26 4 4 SER CA C 59.529 0.200 1 27 4 4 SER CB C 63.804 0.200 1 28 5 5 ILE H H 8.271 0.040 1 29 5 5 ILE HA H 3.996 0.040 1 30 5 5 ILE HB H 1.884 0.040 1 31 5 5 ILE HG13 H 1.186 0.040 2 32 5 5 ILE HG2 H 0.842 0.040 1 33 5 5 ILE HD1 H 0.796 0.040 1 34 5 5 ILE C C 176.210 0.200 1 35 5 5 ILE CA C 62.595 0.200 1 36 5 5 ILE CB C 38.248 0.200 1 37 5 5 ILE CG1 C 28.383 0.200 1 38 5 5 ILE CG2 C 17.697 0.200 1 39 5 5 ILE CD1 C 13.697 0.200 1 40 5 5 ILE N N 120.706 0.150 1 41 6 6 ALA H H 7.928 0.040 1 42 6 6 ALA HA H 4.107 0.040 1 43 6 6 ALA HB H 1.340 0.040 1 44 6 6 ALA C C 178.346 0.200 1 45 6 6 ALA CA C 54.832 0.200 1 46 6 6 ALA CB C 19.276 0.200 1 47 6 6 ALA N N 123.151 0.150 1 48 7 7 THR H H 7.753 0.040 1 49 7 7 THR HA H 4.146 0.040 1 50 7 7 THR HB H 3.773 0.040 1 51 7 7 THR HG2 H 1.152 0.040 1 52 7 7 THR C C 176.776 0.200 1 53 7 7 THR CA C 66.156 0.200 1 54 7 7 THR CB C 68.443 0.200 1 55 7 7 THR CG2 C 22.576 0.200 1 56 7 7 THR N N 112.925 0.150 1 57 8 8 GLY H H 8.336 0.040 1 58 8 8 GLY HA3 H 3.675 0.040 2 59 8 8 GLY C C 174.926 0.200 1 60 8 8 GLY CA C 47.496 0.200 1 61 8 8 GLY N N 108.739 0.150 1 62 9 9 LEU H H 8.048 0.040 1 63 9 9 LEU HA H 4.017 0.040 1 64 9 9 LEU HB3 H 1.760 0.040 2 65 9 9 LEU HG H 1.786 0.040 1 66 9 9 LEU HD1 H 0.702 0.040 2 67 9 9 LEU C C 178.353 0.200 1 68 9 9 LEU CA C 58.400 0.200 1 69 9 9 LEU CB C 41.482 0.200 1 70 9 9 LEU CG C 27.114 0.200 1 71 9 9 LEU CD1 C 23.832 0.200 2 72 9 9 LEU N N 121.062 0.150 1 73 10 10 VAL H H 8.104 0.040 1 74 10 10 VAL HA H 3.516 0.040 1 75 10 10 VAL HB H 2.224 0.040 1 76 10 10 VAL HG1 H 0.964 0.040 2 77 10 10 VAL C C 177.957 0.200 1 78 10 10 VAL CA C 67.567 0.200 1 79 10 10 VAL CB C 31.025 0.200 1 80 10 10 VAL CG1 C 23.432 0.200 2 81 10 10 VAL N N 117.880 0.150 1 82 11 11 GLY H H 8.312 0.040 1 83 11 11 GLY HA3 H 3.616 0.040 2 84 11 11 GLY C C 174.564 0.200 1 85 11 11 GLY CA C 47.941 0.200 1 86 11 11 GLY N N 106.151 0.150 1 87 12 12 ALA H H 8.185 0.040 1 88 12 12 ALA HA H 4.028 0.040 1 89 12 12 ALA HB H 1.399 0.040 1 90 12 12 ALA C C 178.920 0.200 1 91 12 12 ALA CA C 55.212 0.341 1 92 12 12 ALA CB C 18.612 0.211 1 93 12 12 ALA N N 122.322 0.150 1 94 13 13 LEU H H 8.069 0.040 1 95 13 13 LEU HA H 3.892 0.040 1 96 13 13 LEU HB3 H 1.853 0.040 2 97 13 13 LEU HG H 1.561 0.040 1 98 13 13 LEU HD1 H 0.848 0.040 2 99 13 13 LEU C C 178.578 0.200 1 100 13 13 LEU CA C 58.351 0.200 1 101 13 13 LEU CB C 41.337 0.200 1 102 13 13 LEU CG C 27.221 0.200 1 103 13 13 LEU CD1 C 24.998 0.200 2 104 13 13 LEU N N 116.964 0.150 1 105 14 14 LEU H H 8.253 0.040 1 106 14 14 LEU HA H 3.910 0.040 1 107 14 14 LEU HB3 H 1.828 0.040 2 108 14 14 LEU HG H 1.528 0.040 1 109 14 14 LEU HD1 H 0.752 0.040 2 110 14 14 LEU C C 178.524 0.200 1 111 14 14 LEU CA C 58.489 0.200 1 112 14 14 LEU CB C 41.311 0.200 1 113 14 14 LEU CG C 27.207 0.200 1 114 14 14 LEU CD1 C 23.742 0.200 2 115 14 14 LEU N N 118.111 0.150 1 116 15 15 LEU H H 8.033 0.040 1 117 15 15 LEU HA H 3.889 0.040 1 118 15 15 LEU HB3 H 1.720 0.040 2 119 15 15 LEU HD1 H 0.786 0.040 2 120 15 15 LEU C C 176.957 0.200 1 121 15 15 LEU CA C 58.555 0.200 1 122 15 15 LEU CB C 41.256 0.200 1 123 15 15 LEU CD1 C 23.757 0.200 2 124 15 15 LEU N N 118.412 0.150 1 125 16 16 LEU H H 8.332 0.040 1 126 16 16 LEU HB3 H 1.700 0.040 2 127 16 16 LEU HG H 1.460 0.040 1 128 16 16 LEU HD1 H 0.887 0.040 2 129 16 16 LEU C C 178.339 0.200 1 130 16 16 LEU CA C 58.623 0.200 1 131 16 16 LEU CB C 41.407 0.200 1 132 16 16 LEU CG C 26.425 0.200 1 133 16 16 LEU N N 116.904 0.150 1 134 17 17 LEU H H 8.126 0.040 1 135 17 17 LEU HA H 3.913 0.040 1 136 17 17 LEU HB3 H 1.771 0.040 2 137 17 17 LEU HD1 H 0.820 0.040 2 138 17 17 LEU C C 178.442 0.200 1 139 17 17 LEU CA C 58.527 0.200 1 140 17 17 LEU CB C 41.600 0.200 1 141 17 17 LEU CG C 26.841 0.200 1 142 17 17 LEU N N 118.301 0.150 1 143 18 18 VAL H H 8.045 0.040 1 144 18 18 VAL HA H 4.066 0.040 1 145 18 18 VAL HB H 2.215 0.040 1 146 18 18 VAL HG1 H 1.009 0.040 2 147 18 18 VAL C C 177.848 0.200 1 148 18 18 VAL CA C 67.505 0.200 1 149 18 18 VAL CB C 31.045 0.200 1 150 18 18 VAL CG1 C 23.453 0.200 2 151 18 18 VAL N N 117.796 0.150 1 152 19 19 VAL H H 8.182 0.040 1 153 19 19 VAL HA H 3.483 0.040 1 154 19 19 VAL HB H 2.213 0.040 1 155 19 19 VAL HG1 H 0.969 0.040 2 156 19 19 VAL C C 177.363 0.200 1 157 19 19 VAL CA C 67.414 0.200 1 158 19 19 VAL CB C 31.107 0.200 1 159 19 19 VAL CG1 C 23.386 0.200 2 160 19 19 VAL N N 119.307 0.150 1 161 20 20 ALA H H 8.512 0.040 1 162 20 20 ALA HA H 3.911 0.040 1 163 20 20 ALA HB H 1.403 0.040 1 164 20 20 ALA C C 179.329 0.200 1 165 20 20 ALA CA C 55.860 0.211 1 166 20 20 ALA CB C 18.228 0.200 1 167 20 20 ALA N N 121.029 0.150 1 168 21 21 LEU H H 8.369 0.040 1 169 21 21 LEU HA H 3.935 0.040 1 170 21 21 LEU HB3 H 1.863 0.040 2 171 21 21 LEU HG H 1.555 0.040 1 172 21 21 LEU HD1 H 0.841 0.040 2 173 21 21 LEU C C 178.913 0.200 1 174 21 21 LEU CA C 58.314 0.200 1 175 21 21 LEU CB C 41.427 0.200 1 176 21 21 LEU CG C 27.262 0.200 1 177 21 21 LEU CD1 C 25.144 0.200 2 178 21 21 LEU N N 116.949 0.150 1 179 22 22 GLY H H 8.514 0.040 1 180 22 22 GLY HA3 H 3.649 0.040 2 181 22 22 GLY C C 175.186 0.200 1 182 22 22 GLY CA C 48.063 0.200 1 183 22 22 GLY N N 106.554 0.150 1 184 23 23 ILE H H 8.561 0.040 1 185 23 23 ILE HA H 3.725 0.040 1 186 23 23 ILE HB H 1.974 0.040 1 187 23 23 ILE HG13 H 1.453 0.040 2 188 23 23 ILE HG2 H 0.820 0.040 1 189 23 23 ILE HD1 H 0.672 0.040 1 190 23 23 ILE C C 178.148 0.200 1 191 23 23 ILE CA C 65.896 0.200 1 192 23 23 ILE CB C 37.491 0.200 1 193 23 23 ILE CG1 C 28.304 0.200 1 194 23 23 ILE CG2 C 17.655 0.200 1 195 23 23 ILE CD1 C 13.854 0.200 1 196 23 23 ILE N N 121.173 0.150 1 197 24 24 GLY H H 8.504 0.040 1 198 24 24 GLY HA3 H 3.642 0.040 2 199 24 24 GLY C C 175.322 0.200 1 200 24 24 GLY CA C 48.072 0.200 1 201 24 24 GLY N N 107.064 0.040 1 202 25 25 LEU H H 8.470 0.040 1 203 25 25 LEU HA H 3.855 0.050 1 204 25 25 LEU HB3 H 1.892 0.040 2 205 25 25 LEU HG H 1.446 0.040 1 206 25 25 LEU HD1 H 0.897 0.040 2 207 25 25 LEU C C 178.817 0.200 1 208 25 25 LEU CA C 58.334 0.200 1 209 25 25 LEU CB C 41.680 0.200 1 210 25 25 LEU CD1 C 21.811 0.200 2 211 25 25 LEU N N 121.163 0.150 1 212 26 26 PHE H H 8.116 0.040 1 213 26 26 PHE HA H 4.130 0.040 1 214 26 26 PHE HB3 H 3.145 0.040 2 215 26 26 PHE HD2 H 7.134 0.040 1 216 26 26 PHE C C 177.766 0.200 1 217 26 26 PHE CA C 61.947 0.200 1 218 26 26 PHE CB C 39.516 0.200 1 219 26 26 PHE N N 119.922 0.150 1 220 27 27 ILE H H 8.437 0.040 1 221 27 27 ILE HA H 3.605 0.040 1 222 27 27 ILE HB H 2.005 0.040 1 223 27 27 ILE HG13 H 1.345 0.040 2 224 27 27 ILE HG2 H 0.723 0.040 1 225 27 27 ILE HD1 H 0.795 0.040 1 226 27 27 ILE C C 178.230 0.200 1 227 27 27 ILE CA C 65.051 0.200 1 228 27 27 ILE CB C 37.731 0.200 1 229 27 27 ILE CG1 C 27.013 0.200 1 230 27 27 ILE CG2 C 16.364 0.200 1 231 27 27 ILE CD1 C 13.707 0.200 1 232 27 27 ILE N N 118.375 0.150 1 233 28 28 ARG H H 7.992 0.040 1 234 28 28 ARG HA H 4.081 0.040 1 235 28 28 ARG HB3 H 2.001 0.040 2 236 28 28 ARG C C 178.053 0.200 1 237 28 28 ARG CA C 58.561 0.200 1 238 28 28 ARG CB C 29.874 0.200 1 239 28 28 ARG N N 119.543 0.150 1 240 29 29 ARG H H 7.859 0.040 1 241 29 29 ARG HA H 4.088 0.040 1 242 29 29 ARG HB3 H 1.871 0.040 2 243 29 29 ARG HG3 H 1.668 0.040 2 244 29 29 ARG HD3 H 3.148 0.040 2 245 29 29 ARG C C 177.462 0.200 1 246 29 29 ARG CA C 58.198 0.200 1 247 29 29 ARG CB C 29.798 0.200 1 248 29 29 ARG CG C 27.101 0.200 1 249 29 29 ARG CD C 43.018 0.200 1 250 29 29 ARG N N 118.146 0.150 1 251 30 30 ARG H H 7.713 0.040 1 252 30 30 ARG HA H 4.056 0.040 1 253 30 30 ARG HB3 H 1.634 0.040 2 254 30 30 ARG C C 177.066 0.200 1 255 30 30 ARG CA C 57.870 0.200 1 256 30 30 ARG CB C 29.847 0.200 1 257 30 30 ARG N N 118.271 0.150 1 258 31 31 HIS H H 7.938 0.040 1 259 31 31 HIS HA H 4.498 0.040 1 260 31 31 HIS HB3 H 3.194 0.040 2 261 31 31 HIS C C 175.756 0.200 1 262 31 31 HIS CA C 57.302 0.200 1 263 31 31 HIS CB C 29.909 0.200 1 264 31 31 HIS N N 118.215 0.150 1 265 32 32 ILE H H 7.777 0.040 1 266 32 32 ILE HA H 3.950 0.040 1 267 32 32 ILE HB H 1.843 0.040 1 268 32 32 ILE HG13 H 1.136 0.040 2 269 32 32 ILE HG2 H 0.901 0.040 1 270 32 32 ILE HD1 H 0.803 0.040 1 271 32 32 ILE C C 176.861 0.200 1 272 32 32 ILE CA C 62.773 0.200 1 273 32 32 ILE CB C 38.340 0.200 1 274 32 32 ILE CG1 C 27.347 0.200 1 275 32 32 ILE CG2 C 17.549 0.200 1 276 32 32 ILE CD1 C 13.161 0.200 1 277 32 32 ILE N N 120.536 0.150 1 278 33 33 VAL H H 7.937 0.040 1 279 33 33 VAL HA H 3.935 0.040 1 280 33 33 VAL HB H 2.057 0.040 1 281 33 33 VAL HG1 H 0.903 0.040 2 282 33 33 VAL C C 176.438 0.200 1 283 33 33 VAL CA C 63.444 0.233 1 284 33 33 VAL CB C 32.271 0.200 1 285 33 33 VAL CG1 C 21.699 0.200 2 286 33 33 VAL N N 121.940 0.150 1 287 34 34 ARG H H 7.942 0.040 1 288 34 34 ARG HA H 3.945 0.040 1 289 34 34 ARG HB3 H 1.749 0.040 2 290 34 34 ARG HD3 H 2.840 0.040 2 291 34 34 ARG C C 176.291 0.200 1 292 34 34 ARG CA C 55.683 0.200 1 293 34 34 ARG CB C 30.456 0.200 1 294 34 34 ARG CD C 41.959 0.200 1 295 34 34 ARG N N 122.674 0.150 1 296 35 35 LYS H H 8.004 0.040 1 297 35 35 LYS HA H 4.194 0.040 1 298 35 35 LYS HB3 H 1.609 0.040 2 299 35 35 LYS C C 176.264 0.200 1 300 35 35 LYS CA C 56.610 0.200 1 301 35 35 LYS CB C 30.291 0.200 1 302 35 35 LYS N N 122.637 0.150 1 303 36 36 ARG H H 8.167 0.040 1 304 36 36 ARG HA H 4.214 0.040 1 305 36 36 ARG HB3 H 1.996 0.040 2 306 36 36 ARG C C 177.070 0.200 1 307 36 36 ARG CA C 56.979 0.200 1 308 36 36 ARG CB C 30.189 0.200 1 309 36 36 ARG N N 120.653 0.150 1 310 37 37 THR H H 7.919 0.040 1 311 37 37 THR HA H 4.108 0.040 1 312 37 37 THR HB H 3.941 0.040 1 313 37 37 THR HG2 H 1.142 0.040 1 314 37 37 THR C C 174.940 0.200 1 315 37 37 THR CA C 63.600 0.200 1 316 37 37 THR CB C 70.087 0.200 1 317 37 37 THR CG2 C 22.572 0.200 1 318 37 37 THR N N 115.490 0.150 1 319 38 38 LEU H H 8.094 0.040 1 320 38 38 LEU HA H 4.165 0.040 1 321 38 38 LEU HB3 H 1.551 0.040 2 322 38 38 LEU HD1 H 0.837 0.040 2 323 38 38 LEU C C 176.817 0.200 1 324 38 38 LEU CA C 56.663 0.200 1 325 38 38 LEU CB C 42.195 0.280 1 326 38 38 LEU CG C 26.950 0.280 1 327 38 38 LEU CD1 C 23.780 0.200 2 328 38 38 LEU N N 123.746 0.150 1 329 39 39 ARG H H 7.747 0.040 1 330 39 39 ARG HA H 4.150 0.040 1 331 39 39 ARG HB3 H 1.708 0.040 2 332 39 39 ARG HG3 H 1.349 0.040 2 333 39 39 ARG HD3 H 3.242 0.040 2 334 39 39 ARG C C 176.790 0.200 1 335 39 39 ARG CA C 56.993 0.200 1 336 39 39 ARG CB C 29.753 0.200 1 337 39 39 ARG CG C 24.975 0.200 1 338 39 39 ARG N N 118.747 0.150 1 339 40 40 ARG H H 8.001 0.040 1 340 40 40 ARG HA H 4.198 0.040 1 341 40 40 ARG HB3 H 1.803 0.040 2 342 40 40 ARG HG3 H 1.597 0.040 2 343 40 40 ARG HD3 H 3.122 0.040 2 344 40 40 ARG C C 176.971 0.200 1 345 40 40 ARG CA C 56.828 0.200 1 346 40 40 ARG CB C 30.258 0.200 1 347 40 40 ARG CG C 27.169 0.200 1 348 40 40 ARG CD C 43.358 0.200 1 349 40 40 ARG N N 120.056 0.150 1 350 41 41 LEU H H 8.004 0.040 1 351 41 41 LEU HA H 4.146 0.040 1 352 41 41 LEU HB3 H 1.682 0.040 2 353 41 41 LEU HG H 1.725 0.040 1 354 41 41 LEU HD1 H 0.798 0.040 2 355 41 41 LEU C C 176.681 0.200 1 356 41 41 LEU CA C 56.244 0.200 1 357 41 41 LEU CB C 42.051 0.200 1 358 41 41 LEU CG C 27.095 0.200 1 359 41 41 LEU CD1 C 24.979 0.200 2 360 41 41 LEU N N 121.814 0.150 1 361 42 42 LEU H H 7.990 0.040 1 362 42 42 LEU HA H 4.213 0.040 1 363 42 42 LEU HB3 H 1.551 0.040 2 364 42 42 LEU HD1 H 0.891 0.040 2 365 42 42 LEU C C 177.251 0.200 1 366 42 42 LEU CA C 56.181 0.200 1 367 42 42 LEU CB C 42.265 0.200 1 368 42 42 LEU CG C 26.916 0.200 1 369 42 42 LEU CD1 C 24.745 0.200 2 370 42 42 LEU N N 122.506 0.150 1 371 43 43 GLN H H 8.246 0.040 1 372 43 43 GLN HA H 4.115 0.040 1 373 43 43 GLN HB3 H 1.989 0.040 2 374 43 43 GLN HG3 H 2.273 0.040 2 375 43 43 GLN C C 176.585 0.200 1 376 43 43 GLN CA C 56.063 0.200 1 377 43 43 GLN CB C 29.470 0.200 1 378 43 43 GLN CG C 34.060 0.200 1 379 43 43 GLN N N 120.716 0.150 1 380 44 44 GLU H H 8.073 0.040 1 381 44 44 GLU HA H 4.159 0.040 1 382 44 44 GLU HB3 H 1.617 0.040 2 383 44 44 GLU HG3 H 2.262 0.040 2 384 44 44 GLU C C 176.916 0.200 1 385 44 44 GLU CA C 56.561 0.200 1 386 44 44 GLU CB C 30.306 0.200 1 387 44 44 GLU CG C 36.440 0.200 1 388 44 44 GLU N N 121.318 0.150 1 389 45 45 ARG H H 7.953 0.040 1 390 45 45 ARG HA H 4.186 0.040 1 391 45 45 ARG HB3 H 1.824 0.040 2 392 45 45 ARG HG3 H 1.278 0.040 2 393 45 45 ARG HD3 H 3.215 0.040 2 394 45 45 ARG C C 177.653 0.200 1 395 45 45 ARG CA C 57.486 0.200 1 396 45 45 ARG CB C 30.299 0.200 1 397 45 45 ARG CG C 24.940 0.200 1 398 45 45 ARG CD C 43.031 0.200 1 399 45 45 ARG N N 120.626 0.150 1 400 46 46 GLU H H 8.070 0.040 1 401 46 46 GLU HA H 4.162 0.040 1 402 46 46 GLU HB3 H 1.793 0.040 2 403 46 46 GLU HG3 H 2.148 0.040 2 404 46 46 GLU C C 176.261 0.200 1 405 46 46 GLU CA C 56.959 0.200 1 406 46 46 GLU CB C 30.337 0.200 1 407 46 46 GLU CG C 36.299 0.200 1 408 46 46 GLU N N 120.256 0.153 1 409 47 47 LEU H H 8.065 0.040 1 410 47 47 LEU HA H 4.282 0.040 1 411 47 47 LEU HB3 H 1.558 0.040 2 412 47 47 LEU C C 177.005 0.200 1 413 47 47 LEU CA C 55.520 0.200 1 414 47 47 LEU CB C 42.168 0.200 1 415 47 47 LEU N N 123.451 0.150 1 416 48 48 VAL H H 7.796 0.040 1 417 48 48 VAL HA H 4.096 0.040 1 418 48 48 VAL HB H 1.970 0.040 1 419 48 48 VAL HG1 H 0.837 0.040 2 420 48 48 VAL C C 175.885 0.200 1 421 48 48 VAL CA C 62.191 0.200 1 422 48 48 VAL CB C 32.969 0.200 1 423 48 48 VAL CG1 C 20.644 0.200 2 424 48 48 VAL N N 119.974 0.150 1 425 49 49 GLU H H 8.188 0.040 1 426 49 49 GLU HA H 4.509 0.040 1 427 49 49 GLU HB3 H 1.989 0.040 2 428 49 49 GLU HG3 H 2.188 0.040 2 429 49 49 GLU CA C 54.618 0.200 1 430 49 49 GLU CB C 29.785 0.200 1 431 49 49 GLU CG C 36.281 0.200 1 432 49 49 GLU N N 125.448 0.150 1 433 50 50 PRO HA H 4.418 0.040 1 434 50 50 PRO HB2 H 2.315 0.040 2 435 50 50 PRO HG3 H 1.889 0.040 2 436 50 50 PRO HD3 H 3.567 0.040 2 437 50 50 PRO CA C 63.417 0.200 1 438 50 50 PRO CB C 32.306 0.200 1 439 50 50 PRO CG C 27.453 0.200 1 440 50 50 PRO CD C 50.816 0.200 1 441 51 51 LEU H H 8.133 0.040 1 442 51 51 LEU HA H 4.357 0.040 1 443 51 51 LEU HB3 H 1.449 0.040 2 444 51 51 LEU C C 177.565 0.200 1 445 51 51 LEU CA C 55.356 0.200 1 446 51 51 LEU CB C 42.397 0.200 1 447 51 51 LEU N N 121.670 0.150 1 448 52 52 THR H H 7.990 0.040 1 449 52 52 THR HA H 4.536 0.040 1 450 52 52 THR HB H 4.140 0.040 1 451 52 52 THR HG2 H 1.146 0.040 1 452 52 52 THR CA C 59.829 0.200 1 453 52 52 THR CB C 69.776 0.200 1 454 52 52 THR CG2 C 21.637 0.200 1 455 52 52 THR N N 116.165 0.150 1 456 53 53 PRO HA H 4.573 0.040 1 457 53 53 PRO HB2 H 2.187 0.040 2 458 53 53 PRO HG3 H 1.845 0.040 2 459 53 53 PRO HD3 H 3.729 0.040 2 460 53 53 PRO C C 177.264 0.200 1 461 53 53 PRO CA C 63.591 0.200 1 462 53 53 PRO CB C 32.080 0.200 1 463 53 53 PRO CG C 27.439 0.200 1 464 53 53 PRO CD C 51.086 0.200 1 465 54 54 SER H H 8.162 0.040 1 466 54 54 SER HA H 4.380 0.040 1 467 54 54 SER HB3 H 3.803 0.040 2 468 54 54 SER C C 175.407 0.200 1 469 54 54 SER CA C 58.774 0.200 1 470 54 54 SER CB C 63.925 0.200 1 471 54 54 SER N N 115.163 0.150 1 472 55 55 GLY H H 8.242 0.040 1 473 55 55 GLY HA3 H 3.915 0.040 2 474 55 55 GLY C C 174.261 0.200 1 475 55 55 GLY CA C 45.723 0.200 1 476 55 55 GLY N N 110.787 0.150 1 477 56 56 GLU H H 8.019 0.040 1 478 56 56 GLU HA H 4.196 0.040 1 479 56 56 GLU HB3 H 1.900 0.040 2 480 56 56 GLU CA C 56.986 0.200 1 481 56 56 GLU CB C 30.148 0.200 1 482 56 56 GLU N N 120.524 0.150 1 483 57 57 LYS H H 8.184 0.040 1 484 57 57 LYS HA H 4.242 0.040 1 485 57 57 LYS HB3 H 2.035 0.040 2 486 57 57 LYS C C 177.851 0.200 1 487 57 57 LYS CA C 57.479 0.200 1 488 57 57 LYS CB C 30.052 0.200 1 489 57 57 LYS N N 120.875 0.150 1 490 58 58 LEU H H 7.939 0.030 1 491 58 58 LEU HA H 4.230 0.040 1 492 58 58 LEU HB3 H 1.668 0.040 2 493 58 58 LEU CA C 56.343 0.200 1 494 58 58 LEU CB C 41.893 0.200 1 495 58 58 LEU N N 120.349 0.150 1 496 59 59 TRP H H 8.036 0.040 1 497 59 59 TRP HA H 4.604 0.040 1 498 59 59 TRP HB3 H 3.086 0.040 2 499 59 59 TRP HE1 H 10.113 0.040 1 500 59 59 TRP C C 175.800 0.200 1 501 59 59 TRP CA C 56.816 0.200 1 502 59 59 TRP CB C 29.371 0.200 1 503 59 59 TRP N N 119.202 0.150 1 504 59 59 TRP NE1 N 129.707 0.150 1 stop_ save_