data_18804 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Homodimeric transmembrane domain of the human receptor tyrosine kinase ErbB1 (EGFR, HER1) in micelles ; _BMRB_accession_number 18804 _BMRB_flat_file_name bmr18804.str _Entry_type original _Submission_date 2012-10-24 _Accession_date 2012-10-24 _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 Lesovoy Dmitry M. . 2 Bocharov Eduard V. . 3 Pustovalova Yulia E. . 4 Bocharova Olga V. . 5 Arseniev Alexander S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 272 "13C chemical shifts" 202 "15N chemical shifts" 46 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-22 original author . stop_ _Original_release_date 2013-10-22 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Homodimeric transmembrane domain of the human receptor tyrosine kinase ErbB1 (EGFR, HER1) in micelles' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bocharov Eduard V. . 2 Lesovoy Dmitry M. . 3 Pustovalova Yulia E. . 4 Bocharova Olga V. . 5 Arseniev Alexander S. . stop_ _Journal_abbreviation 'To be Published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ErbB1 (EGFR, HER1)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ErbB1 (EGFR, HER1), 1' $ErbB1tm 'ErbB1 (EGFR, HER1), 2' $ErbB1tm 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_ErbB1tm _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ErbB1tm _Molecular_mass 4733.881 _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 2015-11-04 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 BMRB 16658 ErbB1TM 100.00 44 100.00 100.00 1.26e-20 BMRB 25729 EGFR 81.82 54 100.00 100.00 8.68e-04 PDB 2KS1 "Heterodimeric Association Of Transmembrane Domains Of Erbb1 Receptors Enabling Kinase Activation" 100.00 44 100.00 100.00 1.26e-20 PDB 2M0B "Homodimeric Transmembrane Domain Of The Human Receptor Tyrosine Kinase Erbb1 (egfr, Her1) In Micelles" 100.00 44 100.00 100.00 1.26e-20 PDB 2N5S "Spatial Structure Of Egfr Transmembrane And Juxtamembrane Domains In Dpc Micelles" 81.82 54 100.00 100.00 8.68e-04 DBJ BAD92679 "epidermal growth factor receptor isoform a variant [Homo sapiens]" 100.00 1081 100.00 100.00 6.84e-21 DBJ BAF83041 "unnamed protein product [Homo sapiens]" 100.00 1210 100.00 100.00 7.31e-21 DBJ BAH11869 "unnamed protein product [Homo sapiens]" 100.00 1157 100.00 100.00 7.13e-21 DBJ BAI46646 "epidermal growth factor receptor [synthetic construct]" 100.00 1210 100.00 100.00 7.31e-21 EMBL CAA25240 "epidermal growth factor receptor [Homo sapiens]" 100.00 1210 100.00 100.00 7.31e-21 EMBL CAA25282 "unnamed protein product [Homo sapiens]" 100.00 800 100.00 100.00 1.73e-20 GB AAG35789 "p170 epidermal growth factor receptor [Homo sapiens]" 100.00 1210 100.00 100.00 7.31e-21 GB AAG43243 "epidermal growth factor receptor, partial [Homo sapiens]" 100.00 113 100.00 100.00 4.69e-20 GB AAH94761 "EGFR protein [Homo sapiens]" 100.00 1091 100.00 100.00 9.46e-21 GB AAS83109 "epidermal growth factor receptor (erythroblastic leukemia viral (v-erb-b) oncogene homolog, avian) [Homo sapiens]" 100.00 1210 100.00 100.00 7.31e-21 GB AAT52212 "cell growth inhibiting protein 40 [Homo sapiens]" 100.00 1210 100.00 100.00 7.31e-21 PRF 1006266A "epidermal growth factor receptor" 100.00 1210 100.00 100.00 7.31e-21 REF NP_005219 "epidermal growth factor receptor isoform a precursor [Homo sapiens]" 100.00 1210 100.00 100.00 7.31e-21 REF XP_004045514 "PREDICTED: epidermal growth factor receptor [Gorilla gorilla gorilla]" 100.00 1157 97.73 100.00 1.08e-20 REF XP_008967087 "PREDICTED: epidermal growth factor receptor [Pan paniscus]" 100.00 1157 100.00 100.00 7.13e-21 REF XP_519102 "PREDICTED: epidermal growth factor receptor isoform X1 [Pan troglodytes]" 100.00 1210 100.00 100.00 7.31e-21 SP P00533 "RecName: Full=Epidermal growth factor receptor; AltName: Full=Proto-oncogene c-ErbB-1; AltName: Full=Receptor tyrosine-protein " 100.00 1210 100.00 100.00 7.31e-21 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ErbB1tm 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 $ErbB1tm 'recombinant technology' . Escherichia coli BL21(DE3)pLysS pGEMEX-1/(TRX-tmErbB1) 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 $ErbB1tm 0.75 mM '[U-99% 13C; U-99% 15N]' $ErbB1tm 0.75 mM 'natural abundance' DPC 90 mM '[U-99% 2H]' 'sodium azide' 0.3 mM 'natural abundance' TCEP 6 mM 'natural abundance' 'citric acid' 10 mM 'natural abundance' Na2HPO4 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ErbB1tm 0.75 mM '[U-99% 13C; U-99% 15N]' $ErbB1tm 0.75 mM 'natural abundance' DPC 90 mM '[U-99% 2H]' 'sodium azide' 0.3 mM 'natural abundance' TCEP 6 mM 'natural abundance' 'citric acid' 10 mM 'natural abundance' Na2HPO4 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' 'Institute of Biophysical Chemistry and the Frankfurt Institute of Advanced Studies (FIAS) of the Goethe University Frankfurt am Main' http://www.cyana.org/wiki/index.php/Main_Page stop_ loop_ _Task 'structure solution' stop_ _Details 'Linux version' save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Rochus Keller' ; Institute of Molecular Biology and Biophysics, ETH Z rich rkeller@nmr.ch ; http://cara.nmr.ch/doku.php stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'Linux version' save_ save_Mathematica _Saveframe_category software _Name Mathematica _Version . loop_ _Vendor _Address _Electronic_address 'Wolfram Research' . http://www.wolfram.com/mathematica/ stop_ loop_ _Task 'data analysis' stop_ _Details 'Linux version' 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 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-15N_TROSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_1 save_ save_2D_1H-13C_constant_time_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C constant time HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_constant_time_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C constant time HSQC aromatic' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 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_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N(TROSY)_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N(TROSY) NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C(constant_time)_NOESY_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C(constant time) NOESY aliphatic' _Sample_label $sample_1 save_ save_15N,13C-F1-filtered/F3-edited-NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name 15N,13C-F1-filtered/F3-edited-NOESY _Sample_label $sample_1 save_ save_15N,13C-F1-filtered/F3-edited-NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name 15N,13C-F1-filtered/F3-edited-NOESY _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' 50 . mM 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 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-15N TROSY' '2D 1H-13C constant time HSQC aliphatic' '2D 1H-13C constant time HSQC aromatic' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HN(CA)CO' '3D HNHA' '3D HNHB' '3D HCCH-TOCSY' '3D 1H-13C(constant time) NOESY aliphatic' 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 'ErbB1 (EGFR, HER1), 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 4.347 0.020 . 2 634 1 GLU HB2 H 2.521 0.020 . 3 634 1 GLU HB3 H 2.075 0.020 . 4 634 1 GLU HG2 H 2.424 0.020 . 5 634 1 GLU HG3 H 2.396 0.020 . 6 634 1 GLU C C 177.417 0.400 . 7 634 1 GLU CA C 59.003 0.400 . 8 634 1 GLU CB C 27.103 0.400 . 9 634 1 GLU CG C 31.202 0.400 . 10 635 2 GLY H H 8.390 0.020 . 11 635 2 GLY HA2 H 4.117 0.020 . 12 635 2 GLY HA3 H 4.117 0.020 . 13 635 2 GLY C C 172.499 0.400 . 14 635 2 GLY CA C 44.269 0.400 . 15 635 2 GLY N N 108.817 0.400 . 16 636 3 CYS H H 8.327 0.020 . 17 636 3 CYS HA H 5.022 0.020 . 18 636 3 CYS HB2 H 2.858 0.020 . 19 636 3 CYS HB3 H 3.212 0.020 . 20 636 3 CYS C C 172.181 0.400 . 21 636 3 CYS CA C 52.594 0.400 . 22 636 3 CYS CB C 39.488 0.400 . 23 636 3 CYS N N 120.634 0.400 . 24 637 4 PRO HA H 4.500 0.020 . 25 637 4 PRO HB2 H 1.935 0.020 . 26 637 4 PRO HB3 H 2.289 0.020 . 27 637 4 PRO HG2 H 2.121 0.020 . 28 637 4 PRO HG3 H 2.121 0.020 . 29 637 4 PRO HD2 H 3.708 0.020 . 30 637 4 PRO HD3 H 3.829 0.020 . 31 637 4 PRO C C 176.215 0.400 . 32 637 4 PRO CA C 62.678 0.400 . 33 637 4 PRO CB C 31.342 0.400 . 34 637 4 PRO CG C 26.567 0.400 . 35 637 4 PRO CD C 49.981 0.400 . 36 638 5 THR H H 8.114 0.020 . 37 638 5 THR HA H 4.305 0.020 . 38 638 5 THR HB H 4.221 0.020 . 39 638 5 THR HG2 H 1.262 0.020 . 40 638 5 THR C C 173.495 0.400 . 41 638 5 THR CA C 60.998 0.400 . 42 638 5 THR CB C 68.954 0.400 . 43 638 5 THR CG2 C 20.863 0.400 . 44 638 5 THR N N 113.690 0.400 . 45 639 6 ASN H H 8.301 0.020 . 46 639 6 ASN HA H 4.773 0.020 . 47 639 6 ASN HB2 H 2.734 0.020 . 48 639 6 ASN HB3 H 2.810 0.020 . 49 639 6 ASN HD21 H 7.528 0.020 . 50 639 6 ASN HD22 H 6.822 0.020 . 51 639 6 ASN C C 174.216 0.400 . 52 639 6 ASN CA C 52.357 0.400 . 53 639 6 ASN CB C 38.581 0.400 . 54 639 6 ASN N N 120.695 0.400 . 55 639 6 ASN ND2 N 112.601 0.400 . 56 640 7 GLY H H 8.111 0.020 . 57 640 7 GLY HA2 H 3.983 0.020 . 58 640 7 GLY HA3 H 4.127 0.020 . 59 640 7 GLY C C 170.506 0.400 . 60 640 7 GLY CA C 43.855 0.400 . 61 640 7 GLY N N 108.827 0.400 . 62 641 8 PRO HA H 4.452 0.020 . 63 641 8 PRO HB2 H 1.827 0.020 . 64 641 8 PRO HB3 H 2.231 0.020 . 65 641 8 PRO HG2 H 2.077 0.020 . 66 641 8 PRO HG3 H 2.077 0.020 . 67 641 8 PRO HD2 H 3.703 0.020 . 68 641 8 PRO HD3 H 3.703 0.020 . 69 641 8 PRO C C 175.669 0.400 . 70 641 8 PRO CA C 62.075 0.400 . 71 641 8 PRO CB C 31.488 0.400 . 72 641 8 PRO CG C 26.386 0.400 . 73 641 8 PRO CD C 48.918 0.400 . 74 642 9 LYS H H 8.417 0.020 . 75 642 9 LYS HA H 4.326 0.020 . 76 642 9 LYS HB2 H 1.804 0.020 . 77 642 9 LYS HB3 H 1.719 0.020 . 78 642 9 LYS HG2 H 1.514 0.020 . 79 642 9 LYS HG3 H 1.514 0.020 . 80 642 9 LYS HD2 H 1.785 0.020 . 81 642 9 LYS HD3 H 1.785 0.020 . 82 642 9 LYS HE2 H 3.087 0.020 . 83 642 9 LYS HE3 H 3.087 0.020 . 84 642 9 LYS C C 175.106 0.400 . 85 642 9 LYS CA C 55.103 0.400 . 86 642 9 LYS CB C 32.370 0.400 . 87 642 9 LYS CG C 23.898 0.400 . 88 642 9 LYS CD C 28.176 0.400 . 89 642 9 LYS CE C 41.411 0.400 . 90 642 9 LYS N N 121.521 0.400 . 91 643 10 ILE H H 8.069 0.020 . 92 643 10 ILE HA H 4.335 0.020 . 93 643 10 ILE HB H 1.855 0.020 . 94 643 10 ILE HG12 H 1.166 0.020 . 95 643 10 ILE HG13 H 1.536 0.020 . 96 643 10 ILE HG2 H 1.032 0.020 . 97 643 10 ILE HD1 H 0.932 0.020 . 98 643 10 ILE C C 173.587 0.400 . 99 643 10 ILE CA C 57.874 0.400 . 100 643 10 ILE CB C 37.618 0.400 . 101 643 10 ILE CG1 C 26.695 0.400 . 102 643 10 ILE CG2 C 16.729 0.400 . 103 643 10 ILE CD1 C 11.936 0.400 . 104 643 10 ILE N N 121.410 0.400 . 105 644 11 PRO HA H 4.453 0.020 . 106 644 11 PRO HB2 H 1.902 0.020 . 107 644 11 PRO HB3 H 2.367 0.020 . 108 644 11 PRO HG2 H 2.073 0.020 . 109 644 11 PRO HG3 H 2.073 0.020 . 110 644 11 PRO HD2 H 3.530 0.020 . 111 644 11 PRO HD3 H 3.919 0.020 . 112 644 11 PRO C C 175.623 0.400 . 113 644 11 PRO CA C 62.459 0.400 . 114 644 11 PRO CB C 31.508 0.400 . 115 644 11 PRO CG C 26.545 0.400 . 116 644 11 PRO CD C 49.970 0.400 . 117 645 12 SER H H 8.267 0.020 . 118 645 12 SER HA H 4.374 0.020 . 119 645 12 SER HB2 H 3.900 0.020 . 120 645 12 SER HB3 H 3.989 0.020 . 121 645 12 SER C C 174.611 0.400 . 122 645 12 SER CA C 58.566 0.400 . 123 645 12 SER CB C 62.842 0.400 . 124 645 12 SER N N 115.445 0.400 . 125 646 13 ILE H H 8.252 0.020 . 126 646 13 ILE HA H 4.109 0.020 . 127 646 13 ILE HB H 1.904 0.020 . 128 646 13 ILE HG12 H 1.194 0.020 . 129 646 13 ILE HG13 H 1.510 0.020 . 130 646 13 ILE HG2 H 0.989 0.020 . 131 646 13 ILE HD1 H 0.962 0.020 . 132 646 13 ILE C C 174.703 0.400 . 133 646 13 ILE CA C 61.222 0.400 . 134 646 13 ILE CB C 37.660 0.400 . 135 646 13 ILE CG1 C 27.153 0.400 . 136 646 13 ILE CG2 C 17.049 0.400 . 137 646 13 ILE CD1 C 13.000 0.400 . 138 646 13 ILE N N 120.612 0.400 . 139 647 14 ALA H H 8.084 0.020 . 140 647 14 ALA HA H 4.163 0.020 . 141 647 14 ALA HB H 1.503 0.020 . 142 647 14 ALA C C 176.526 0.400 . 143 647 14 ALA CA C 53.184 0.400 . 144 647 14 ALA CB C 18.249 0.400 . 145 647 14 ALA N N 123.224 0.400 . 146 648 15 THR H H 7.757 0.020 . 147 648 15 THR HA H 4.021 0.020 . 148 648 15 THR HB H 4.207 0.020 . 149 648 15 THR HG2 H 1.283 0.020 . 150 648 15 THR C C 175.018 0.400 . 151 648 15 THR CA C 63.554 0.400 . 152 648 15 THR CB C 68.098 0.400 . 153 648 15 THR CG2 C 21.667 0.400 . 154 648 15 THR N N 111.699 0.400 . 155 649 16 GLY H H 8.423 0.020 . 156 649 16 GLY HA2 H 3.849 0.020 . 157 649 16 GLY HA3 H 3.817 0.020 . 158 649 16 GLY C C 173.686 0.400 . 159 649 16 GLY CA C 45.944 0.400 . 160 649 16 GLY N N 108.587 0.400 . 161 650 17 MET H H 8.332 0.020 . 162 650 17 MET HA H 4.135 0.020 . 163 650 17 MET HB2 H 2.194 0.020 . 164 650 17 MET HB3 H 2.033 0.020 . 165 650 17 MET HG2 H 2.479 0.020 . 166 650 17 MET HG3 H 2.629 0.020 . 167 650 17 MET HE H 1.987 0.020 . 168 650 17 MET C C 176.632 0.400 . 169 650 17 MET CA C 57.749 0.400 . 170 650 17 MET CB C 32.067 0.400 . 171 650 17 MET CG C 32.105 0.400 . 172 650 17 MET CE C 16.575 0.400 . 173 650 17 MET N N 119.486 0.400 . 174 651 18 VAL H H 8.038 0.020 . 175 651 18 VAL HA H 3.540 0.020 . 176 651 18 VAL HB H 2.160 0.020 . 177 651 18 VAL HG1 H 1.004 0.020 . 178 651 18 VAL HG2 H 1.137 0.020 . 179 651 18 VAL C C 176.672 0.400 . 180 651 18 VAL CA C 66.279 0.400 . 181 651 18 VAL CB C 30.298 0.400 . 182 651 18 VAL CG1 C 20.931 0.400 . 183 651 18 VAL CG2 C 22.723 0.400 . 184 651 18 VAL N N 118.009 0.400 . 185 652 19 GLY H H 8.157 0.020 . 186 652 19 GLY HA2 H 3.625 0.020 . 187 652 19 GLY HA3 H 3.605 0.020 . 188 652 19 GLY C C 173.359 0.400 . 189 652 19 GLY CA C 46.988 0.400 . 190 652 19 GLY N N 105.785 0.400 . 191 653 20 ALA H H 8.050 0.020 . 192 653 20 ALA HA H 3.927 0.020 . 193 653 20 ALA HB H 1.521 0.020 . 194 653 20 ALA C C 177.608 0.400 . 195 653 20 ALA CA C 54.647 0.400 . 196 653 20 ALA CB C 17.557 0.400 . 197 653 20 ALA N N 121.803 0.400 . 198 654 21 LEU H H 7.919 0.020 . 199 654 21 LEU HA H 3.952 0.020 . 200 654 21 LEU HB2 H 1.780 0.020 . 201 654 21 LEU HB3 H 1.616 0.020 . 202 654 21 LEU HG H 1.661 0.020 . 203 654 21 LEU HD1 H 0.946 0.020 . 204 654 21 LEU HD2 H 0.909 0.020 . 205 654 21 LEU C C 177.361 0.400 . 206 654 21 LEU CA C 57.262 0.400 . 207 654 21 LEU CB C 40.903 0.400 . 208 654 21 LEU CG C 26.241 0.400 . 209 654 21 LEU CD1 C 23.978 0.400 . 210 654 21 LEU CD2 C 23.462 0.400 . 211 654 21 LEU N N 116.652 0.400 . 212 655 22 LEU H H 8.189 0.020 . 213 655 22 LEU HA H 3.937 0.020 . 214 655 22 LEU HB2 H 1.804 0.020 . 215 655 22 LEU HB3 H 1.510 0.020 . 216 655 22 LEU HG H 1.657 0.020 . 217 655 22 LEU HD1 H 0.916 0.020 . 218 655 22 LEU HD2 H 0.880 0.020 . 219 655 22 LEU C C 177.353 0.400 . 220 655 22 LEU CA C 57.515 0.400 . 221 655 22 LEU CB C 40.810 0.400 . 222 655 22 LEU CG C 26.228 0.400 . 223 655 22 LEU CD1 C 24.391 0.400 . 224 655 22 LEU CD2 C 22.978 0.400 . 225 655 22 LEU N N 117.910 0.400 . 226 656 23 LEU H H 8.022 0.020 . 227 656 23 LEU HA H 3.909 0.020 . 228 656 23 LEU HB2 H 1.679 0.020 . 229 656 23 LEU HB3 H 1.823 0.020 . 230 656 23 LEU HG H 1.651 0.020 . 231 656 23 LEU HD1 H 0.878 0.020 . 232 656 23 LEU HD2 H 0.903 0.020 . 233 656 23 LEU C C 177.304 0.400 . 234 656 23 LEU CA C 57.497 0.400 . 235 656 23 LEU CB C 40.761 0.400 . 236 656 23 LEU CG C 26.205 0.400 . 237 656 23 LEU CD1 C 23.852 0.400 . 238 656 23 LEU CD2 C 23.643 0.400 . 239 656 23 LEU N N 118.140 0.400 . 240 657 24 LEU H H 8.073 0.020 . 241 657 24 LEU HA H 3.838 0.020 . 242 657 24 LEU HB2 H 1.783 0.020 . 243 657 24 LEU HB3 H 1.671 0.020 . 244 657 24 LEU HG H 1.647 0.020 . 245 657 24 LEU HD1 H 0.902 0.020 . 246 657 24 LEU HD2 H 0.870 0.020 . 247 657 24 LEU C C 177.304 0.400 . 248 657 24 LEU CA C 57.576 0.400 . 249 657 24 LEU CB C 40.796 0.400 . 250 657 24 LEU CG C 26.185 0.400 . 251 657 24 LEU CD1 C 23.903 0.400 . 252 657 24 LEU CD2 C 23.386 0.400 . 253 657 24 LEU N N 118.079 0.400 . 254 658 25 LEU H H 8.148 0.020 . 255 658 25 LEU HA H 3.923 0.020 . 256 658 25 LEU HB2 H 1.822 0.020 . 257 658 25 LEU HB3 H 1.662 0.020 . 258 658 25 LEU HG H 1.644 0.020 . 259 658 25 LEU HD1 H 0.913 0.020 . 260 658 25 LEU HD2 H 0.860 0.020 . 261 658 25 LEU C C 177.353 0.400 . 262 658 25 LEU CA C 57.509 0.400 . 263 658 25 LEU CB C 40.889 0.400 . 264 658 25 LEU CG C 26.172 0.400 . 265 658 25 LEU CD1 C 23.978 0.400 . 266 658 25 LEU CD2 C 23.147 0.400 . 267 658 25 LEU N N 118.238 0.400 . 268 659 26 VAL H H 8.150 0.020 . 269 659 26 VAL HA H 3.504 0.020 . 270 659 26 VAL HB H 2.231 0.020 . 271 659 26 VAL HG1 H 0.962 0.020 . 272 659 26 VAL HG2 H 1.107 0.020 . 273 659 26 VAL C C 176.888 0.400 . 274 659 26 VAL CA C 66.492 0.400 . 275 659 26 VAL CB C 30.372 0.400 . 276 659 26 VAL CG1 C 20.742 0.400 . 277 659 26 VAL CG2 C 22.430 0.400 . 278 659 26 VAL N N 117.951 0.400 . 279 660 27 VAL H H 8.220 0.020 . 280 660 27 VAL HA H 3.489 0.020 . 281 660 27 VAL HB H 2.197 0.020 . 282 660 27 VAL HG1 H 0.935 0.020 . 283 660 27 VAL HG2 H 1.064 0.020 . 284 660 27 VAL C C 176.494 0.400 . 285 660 27 VAL CA C 66.350 0.400 . 286 660 27 VAL CB C 30.390 0.400 . 287 660 27 VAL CG1 C 20.850 0.400 . 288 660 27 VAL CG2 C 22.534 0.400 . 289 660 27 VAL N N 119.240 0.400 . 290 661 28 ALA H H 8.562 0.020 . 291 661 28 ALA HA H 3.892 0.020 . 292 661 28 ALA HB H 1.517 0.020 . 293 661 28 ALA C C 178.419 0.400 . 294 661 28 ALA CA C 55.095 0.400 . 295 661 28 ALA CB C 17.299 0.400 . 296 661 28 ALA N N 121.414 0.400 . 297 662 29 LEU H H 8.460 0.020 . 298 662 29 LEU HA H 3.977 0.020 . 299 662 29 LEU HB2 H 1.824 0.020 . 300 662 29 LEU HB3 H 1.568 0.020 . 301 662 29 LEU HG H 1.776 0.020 . 302 662 29 LEU HD1 H 0.940 0.020 . 303 662 29 LEU HD2 H 0.927 0.020 . 304 662 29 LEU C C 178.078 0.400 . 305 662 29 LEU CA C 57.316 0.400 . 306 662 29 LEU CB C 41.039 0.400 . 307 662 29 LEU CG C 26.286 0.400 . 308 662 29 LEU CD1 C 24.200 0.400 . 309 662 29 LEU CD2 C 23.497 0.400 . 310 662 29 LEU N N 117.019 0.400 . 311 663 30 GLY H H 8.683 0.020 . 312 663 30 GLY HA2 H 3.662 0.020 . 313 663 30 GLY HA3 H 3.590 0.020 . 314 663 30 GLY C C 174.372 0.400 . 315 663 30 GLY CA C 47.099 0.400 . 316 663 30 GLY N N 106.924 0.400 . 317 664 31 ILE H H 8.750 0.020 . 318 664 31 ILE HA H 3.699 0.020 . 319 664 31 ILE HB H 1.999 0.020 . 320 664 31 ILE HG12 H 0.958 0.020 . 321 664 31 ILE HG13 H 1.937 0.020 . 322 664 31 ILE HG2 H 1.001 0.020 . 323 664 31 ILE HD1 H 0.859 0.020 . 324 664 31 ILE C C 177.614 0.400 . 325 664 31 ILE CA C 65.035 0.400 . 326 664 31 ILE CB C 36.832 0.400 . 327 664 31 ILE CG1 C 28.594 0.400 . 328 664 31 ILE CG2 C 17.051 0.400 . 329 664 31 ILE CD1 C 13.094 0.400 . 330 664 31 ILE N N 121.523 0.400 . 331 665 32 GLY H H 8.689 0.020 . 332 665 32 GLY HA2 H 3.688 0.020 . 333 665 32 GLY HA3 H 3.615 0.020 . 334 665 32 GLY C C 174.402 0.400 . 335 665 32 GLY CA C 47.209 0.400 . 336 665 32 GLY N N 107.803 0.400 . 337 666 33 LEU H H 8.744 0.020 . 338 666 33 LEU HA H 4.035 0.020 . 339 666 33 LEU HB2 H 1.906 0.020 . 340 666 33 LEU HB3 H 1.548 0.020 . 341 666 33 LEU HG H 1.783 0.020 . 342 666 33 LEU HD1 H 0.976 0.020 . 343 666 33 LEU HD2 H 0.948 0.020 . 344 666 33 LEU C C 178.291 0.400 . 345 666 33 LEU CA C 57.331 0.400 . 346 666 33 LEU CB C 41.220 0.400 . 347 666 33 LEU CG C 26.298 0.400 . 348 666 33 LEU CD1 C 24.630 0.400 . 349 666 33 LEU CD2 C 23.286 0.400 . 350 666 33 LEU N N 121.365 0.400 . 351 667 34 PHE H H 8.454 0.020 . 352 667 34 PHE HA H 4.091 0.020 . 353 667 34 PHE HB2 H 3.174 0.020 . 354 667 34 PHE HB3 H 3.327 0.020 . 355 667 34 PHE HD1 H 7.271 0.020 . 356 667 34 PHE HD2 H 7.271 0.020 . 357 667 34 PHE HE1 H 7.230 0.020 . 358 667 34 PHE HE2 H 7.126 0.020 . 359 667 34 PHE HZ H 7.232 0.020 . 360 667 34 PHE C C 176.965 0.400 . 361 667 34 PHE CA C 61.031 0.400 . 362 667 34 PHE CB C 38.761 0.400 . 363 667 34 PHE CD1 C 132.123 0.400 . 364 667 34 PHE CE1 C 131.270 0.400 . 365 667 34 PHE CE2 C 130.825 0.400 . 366 667 34 PHE CZ C 128.980 0.400 . 367 667 34 PHE N N 119.838 0.400 . 368 668 35 MET H H 8.701 0.020 . 369 668 35 MET HA H 4.035 0.020 . 370 668 35 MET HB2 H 2.261 0.020 . 371 668 35 MET HB3 H 2.066 0.020 . 372 668 35 MET HG2 H 2.692 0.020 . 373 668 35 MET HG3 H 2.814 0.020 . 374 668 35 MET HE H 2.049 0.020 . 375 668 35 MET C C 177.678 0.400 . 376 668 35 MET CA C 57.405 0.400 . 377 668 35 MET CB C 31.739 0.400 . 378 668 35 MET CG C 32.428 0.400 . 379 668 35 MET CE C 16.479 0.400 . 380 668 35 MET N N 116.868 0.400 . 381 669 36 ARG H H 8.044 0.020 . 382 669 36 ARG HA H 4.135 0.020 . 383 669 36 ARG HB2 H 1.906 0.020 . 384 669 36 ARG HB3 H 2.010 0.020 . 385 669 36 ARG HG2 H 1.689 0.020 . 386 669 36 ARG HG3 H 1.741 0.020 . 387 669 36 ARG HD2 H 3.093 0.020 . 388 669 36 ARG HD3 H 3.160 0.020 . 389 669 36 ARG HE H 7.718 0.020 . 390 669 36 ARG HH11 H 6.948 0.020 . 391 669 36 ARG HH12 H 6.948 0.020 . 392 669 36 ARG C C 177.120 0.400 . 393 669 36 ARG CA C 57.252 0.400 . 394 669 36 ARG CB C 29.504 0.400 . 395 669 36 ARG CG C 26.746 0.400 . 396 669 36 ARG CD C 42.790 0.400 . 397 669 36 ARG N N 118.600 0.400 . 398 669 36 ARG NE N 84.355 0.400 . 399 670 37 ARG H H 7.864 0.020 . 400 670 37 ARG HA H 4.125 0.020 . 401 670 37 ARG HB2 H 1.789 0.020 . 402 670 37 ARG HB3 H 1.866 0.020 . 403 670 37 ARG HG2 H 1.766 0.020 . 404 670 37 ARG HG3 H 1.766 0.020 . 405 670 37 ARG HD2 H 3.195 0.020 . 406 670 37 ARG HD3 H 3.195 0.020 . 407 670 37 ARG HE H 7.580 0.020 . 408 670 37 ARG HH11 H 6.888 0.020 . 409 670 37 ARG HH12 H 6.888 0.020 . 410 670 37 ARG C C 176.240 0.400 . 411 670 37 ARG CA C 56.738 0.400 . 412 670 37 ARG CB C 29.467 0.400 . 413 670 37 ARG CG C 26.664 0.400 . 414 670 37 ARG CD C 42.514 0.400 . 415 670 37 ARG N N 118.124 0.400 . 416 670 37 ARG NE N 84.508 0.400 . 417 671 38 ARG H H 7.677 0.020 . 418 671 38 ARG HA H 4.086 0.020 . 419 671 38 ARG HB2 H 1.539 0.020 . 420 671 38 ARG HB3 H 1.667 0.020 . 421 671 38 ARG HG2 H 1.458 0.020 . 422 671 38 ARG HG3 H 1.458 0.020 . 423 671 38 ARG HD2 H 3.073 0.020 . 424 671 38 ARG HD3 H 3.073 0.020 . 425 671 38 ARG HE H 7.434 0.020 . 426 671 38 ARG HH11 H 6.898 0.020 . 427 671 38 ARG HH12 H 6.898 0.020 . 428 671 38 ARG C C 175.233 0.400 . 429 671 38 ARG CA C 55.731 0.400 . 430 671 38 ARG CB C 29.494 0.400 . 431 671 38 ARG CG C 26.207 0.400 . 432 671 38 ARG CD C 42.408 0.400 . 433 671 38 ARG N N 117.904 0.400 . 434 671 38 ARG NE N 84.809 0.400 . 435 672 39 HIS H H 7.947 0.020 . 436 672 39 HIS HA H 4.603 0.020 . 437 672 39 HIS HB2 H 3.139 0.020 . 438 672 39 HIS HB3 H 3.258 0.020 . 439 672 39 HIS HD2 H 6.755 0.020 . 440 672 39 HIS HE1 H 8.367 0.020 . 441 672 39 HIS C C 173.634 0.400 . 442 672 39 HIS CA C 54.841 0.400 . 443 672 39 HIS CB C 28.186 0.400 . 444 672 39 HIS CD2 C 130.383 0.400 . 445 672 39 HIS CE1 C 136.060 0.400 . 446 672 39 HIS N N 117.137 0.400 . 447 673 40 ILE H H 7.900 0.020 . 448 673 40 ILE HA H 4.074 0.020 . 449 673 40 ILE HB H 1.813 0.020 . 450 673 40 ILE HG12 H 1.139 0.020 . 451 673 40 ILE HG13 H 1.453 0.020 . 452 673 40 ILE HG2 H 0.948 0.020 . 453 673 40 ILE HD1 H 0.920 0.020 . 454 673 40 ILE C C 174.922 0.400 . 455 673 40 ILE CA C 60.777 0.400 . 456 673 40 ILE CB C 37.836 0.400 . 457 673 40 ILE CG1 C 26.763 0.400 . 458 673 40 ILE CG2 C 16.789 0.400 . 459 673 40 ILE CD1 C 12.243 0.400 . 460 673 40 ILE N N 120.795 0.400 . 461 674 41 VAL H H 8.003 0.020 . 462 674 41 VAL HA H 4.081 0.020 . 463 674 41 VAL HB H 2.023 0.020 . 464 674 41 VAL HG1 H 0.973 0.020 . 465 674 41 VAL HG2 H 0.969 0.020 . 466 674 41 VAL C C 174.876 0.400 . 467 674 41 VAL CA C 61.370 0.400 . 468 674 41 VAL CB C 31.994 0.400 . 469 674 41 VAL CG1 C 19.957 0.400 . 470 674 41 VAL CG2 C 20.505 0.400 . 471 674 41 VAL N N 122.867 0.400 . 472 675 42 ARG H H 8.266 0.020 . 473 675 42 ARG HA H 4.057 0.020 . 474 675 42 ARG HB2 H 1.699 0.020 . 475 675 42 ARG HB3 H 1.795 0.020 . 476 675 42 ARG HG2 H 1.700 0.020 . 477 675 42 ARG HG3 H 1.700 0.020 . 478 675 42 ARG HD2 H 3.223 0.020 . 479 675 42 ARG HD3 H 3.223 0.020 . 480 675 42 ARG HE H 7.281 0.020 . 481 675 42 ARG C C 174.922 0.400 . 482 675 42 ARG CA C 55.184 0.400 . 483 675 42 ARG CB C 30.316 0.400 . 484 675 42 ARG CG C 26.461 0.400 . 485 675 42 ARG CD C 42.619 0.400 . 486 675 42 ARG N N 124.866 0.400 . 487 675 42 ARG NE N 85.011 0.400 . 488 676 43 LYS H H 8.260 0.020 . 489 676 43 LYS HA H 4.265 0.020 . 490 676 43 LYS HB2 H 1.817 0.020 . 491 676 43 LYS HB3 H 1.722 0.020 . 492 676 43 LYS HG2 H 1.482 0.020 . 493 676 43 LYS HG3 H 1.482 0.020 . 494 676 43 LYS HD2 H 1.762 0.020 . 495 676 43 LYS HD3 H 1.762 0.020 . 496 676 43 LYS HE2 H 3.068 0.020 . 497 676 43 LYS HE3 H 3.068 0.020 . 498 676 43 LYS C C 174.625 0.400 . 499 676 43 LYS CA C 55.753 0.400 . 500 676 43 LYS CB C 30.281 0.400 . 501 676 43 LYS CG C 26.223 0.400 . 502 676 43 LYS CD C 28.268 0.400 . 503 676 43 LYS CE C 41.411 0.400 . 504 676 43 LYS N N 123.517 0.400 . 505 677 44 ARG H H 7.905 0.020 . 506 677 44 ARG HA H 4.145 0.020 . 507 677 44 ARG HB2 H 1.677 0.020 . 508 677 44 ARG HB3 H 1.799 0.020 . 509 677 44 ARG HG2 H 1.667 0.020 . 510 677 44 ARG HG3 H 1.667 0.020 . 511 677 44 ARG HD2 H 3.274 0.020 . 512 677 44 ARG HD3 H 3.274 0.020 . 513 677 44 ARG HE H 7.189 0.020 . 514 677 44 ARG C C 179.952 0.400 . 515 677 44 ARG CA C 56.688 0.400 . 516 677 44 ARG CB C 30.817 0.400 . 517 677 44 ARG CG C 26.491 0.400 . 518 677 44 ARG CD C 42.658 0.400 . 519 677 44 ARG N N 127.651 0.400 . 520 677 44 ARG NE N 85.420 0.400 . stop_ save_