data_16005 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; EphA2 dimeric structure in the lipidic bicelle at pH 5.0 ; _BMRB_accession_number 16005 _BMRB_flat_file_name bmr16005.str _Entry_type original _Submission_date 2008-10-27 _Accession_date 2008-10-27 _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 Mayzel Maxim L. . 2 Bocharov Eduard V. . 3 Areniev Alexandr S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 222 "13C chemical shifts" 174 "15N chemical shifts" 41 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-06 original author . stop_ _Original_release_date 2010-05-06 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Left-handed dimer of EphA2 transmembrane domain: Helix packing diversity among receptor tyrosine kinases.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20197042 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bocharov Eduard V. . 2 Mayzel Maxim L. . 3 Volynsky Pavel E. . 4 Mineev Konstantin S. . 5 Tkach Elena N. . 6 Ermolyuk Yaroslav S. . 7 Schulga Alexey A. . 8 Efremov Roman G. . 9 Arseniev Alexander S. . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_name_full 'Biophysical journal' _Journal_volume 98 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 881 _Page_last 889 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'EphA2 TM dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'EphA2 TM chain 1' $EphA2_TM 'EphA2 TM chain 2' $EphA2_TM stop_ _System_molecular_weight 4278 _System_physical_state native _System_oligomer_state 'protein-protein complex' _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details 'Dimer of EphA2 TM segments incorporated into lipid bicelles.' save_ ######################## # Monomeric polymers # ######################## save_EphA2_TM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common EphA2_TM _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 41 _Mol_residue_sequence ; EFQTLSPEGSGNLAVIGGVA VGVVLLLVLAGVGFFIHRRR K ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 523 GLU 2 524 PHE 3 525 GLN 4 526 THR 5 527 LEU 6 528 SER 7 529 PRO 8 530 GLU 9 531 GLY 10 532 SER 11 533 GLY 12 534 ASN 13 535 LEU 14 536 ALA 15 537 VAL 16 538 ILE 17 539 GLY 18 540 GLY 19 541 VAL 20 542 ALA 21 543 VAL 22 544 GLY 23 545 VAL 24 546 VAL 25 547 LEU 26 548 LEU 27 549 LEU 28 550 VAL 29 551 LEU 30 552 ALA 31 553 GLY 32 554 VAL 33 555 GLY 34 556 PHE 35 557 PHE 36 558 ILE 37 559 HIS 38 560 ARG 39 561 ARG 40 562 ARG 41 563 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 DBJ BAG59366 "unnamed protein product [Homo sapiens]" 100.00 654 100.00 100.00 6.16e-18 GB AAA53375 "protein-tyrosine kinase [Homo sapiens]" 100.00 976 100.00 100.00 8.94e-18 GB AAH37166 "EPH receptor A2 [Homo sapiens]" 100.00 976 100.00 100.00 8.94e-18 GB AAX36099 "EphA2 [synthetic construct]" 100.00 977 100.00 100.00 8.94e-18 GB AAX42531 "EphA2 [synthetic construct]" 100.00 976 100.00 100.00 8.94e-18 GB ABM86157 "EPH receptor A2 [synthetic construct]" 100.00 976 100.00 100.00 8.94e-18 REF NP_004422 "ephrin type-A receptor 2 precursor [Homo sapiens]" 100.00 976 100.00 100.00 8.94e-18 REF XP_003279982 "PREDICTED: ephrin type-A receptor 2 [Nomascus leucogenys]" 100.00 976 97.56 97.56 9.29e-17 REF XP_003780411 "PREDICTED: LOW QUALITY PROTEIN: ephrin type-A receptor 2, partial [Pongo abelii]" 100.00 703 97.56 97.56 4.93e-17 REF XP_003806286 "PREDICTED: ephrin type-A receptor 2 [Pan paniscus]" 100.00 976 100.00 100.00 8.94e-18 REF XP_004024797 "PREDICTED: ephrin type-A receptor 2 [Gorilla gorilla gorilla]" 100.00 1110 97.56 97.56 1.41e-16 SP P29317 "RecName: Full=Ephrin type-A receptor 2; AltName: Full=Epithelial cell kinase; AltName: Full=Tyrosine-protein kinase receptor EC" 100.00 976 100.00 100.00 8.94e-18 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $EphA2_TM 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 $EphA2_TM 'recombinant technology' 'E. Coli' Escherichia coli . PGEMEX1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_EphA2_TM_15N_13C_homodimer _Saveframe_category sample _Sample_type bicelle _Details 'peptide in DHPC/DMPC bicelles' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $EphA2_TM 3 mM '[U-95% 13C; U-95% 15N]' DHPC 96 mM [U-2H] DMPC 24 mM [U-2H] NaN3 1.5 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'phosphate buffer' 10 mM 'natural abundance' stop_ save_ save_EphA2_TM_15N_homodimer _Saveframe_category sample _Sample_type bicelle _Details 'peptide in DHPC/DMPC bicelles' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $EphA2_TM 3 mM '[U-95% 15N]' DHPC 96 mM [U-2H] DMPC 24 mM [U-2H] NaN3 1.5 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'phosphate buffer' 10 mM 'natural abundance' stop_ save_ save_EphA2_TM_15N_13C_heterodimer _Saveframe_category sample _Sample_type bicelle _Details 'peptide in DHPC/DMPC bicelles' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $EphA2_TM 1.5 mM '[U-95% 13C; U-95% 15N]' DHPC 96 mM [U-2H] DMPC 24 mM [U-2H] NaN3 1.5 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'phosphate buffer' 10 mM 'natural abundance' $EphA2_TM 1.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . www.nmr.ch. stop_ loop_ _Task 'spectra processing' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version '1.5.5, 1.8' loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . http://guentert.gsc.riken.go.jp/ stop_ loop_ _Task Assignment stop_ _Details 'downloaded for free from www.nmr.ch' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'Structure calculation' stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_GROMACS _Saveframe_category software _Name GROMACS _Version 3.3.2 loop_ _Vendor _Address _Electronic_address 'Erik Lindahl' . http://www.gromacs.org/ stop_ loop_ _Task 'geometry optimization' refinement stop_ _Details 'OPLS all atom force field' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Unity_600_Varian _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $EphA2_TM_15N_homodimer save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $EphA2_TM_15N_13C_homodimer save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $EphA2_TM_15N_13C_homodimer save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $EphA2_TM_15N_13C_homodimer save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $EphA2_TM_15N_13C_homodimer save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $EphA2_TM_15N_homodimer save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $EphA2_TM_15N_homodimer save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $EphA2_TM_15N_13C_homodimer save_ save_3D_HNHB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $EphA2_TM_15N_homodimer save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $EphA2_TM_15N_homodimer save_ save_2D_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $EphA2_TM_15N_homodimer save_ save_13C_F1-filtered/F3-edited-NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '13C F1-filtered/F3-edited-NOESY' _Sample_label $EphA2_TM_15N_13C_heterodimer save_ save_15N-T2_13 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-T2 _Sample_label $EphA2_TM_15N_homodimer save_ save_15N-T1_14 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-T1 _Sample_label $EphA2_TM_15N_homodimer save_ save_15N-NOE_15 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-NOE _Sample_label $EphA2_TM_15N_homodimer save_ save_2D_1H-1H_TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $EphA2_TM_15N_homodimer save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 5 . pH pressure 1 . atm temperature 313 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $EphA2_TM_15N_13C_homodimer $EphA2_TM_15N_homodimer stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'EphA2 TM chain 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 1 523 1 GLU HA H 4.253 0.020 1 2 523 1 GLU HB2 H 2.408 0.020 1 3 523 1 GLU HB3 H 1.692 0.020 1 4 523 1 GLU HG2 H 2.274 0.020 1 5 523 1 GLU HG3 H 2.154 0.020 1 6 523 1 GLU CA C 57.423 0.300 1 7 523 1 GLU CB C 25.773 0.300 1 8 523 1 GLU CG C 25.831 0.300 1 9 524 2 PHE H H 7.346 0.020 1 10 524 2 PHE HA H 4.644 0.020 1 11 524 2 PHE HB2 H 3.151 0.020 1 12 524 2 PHE HB3 H 3.069 0.020 1 13 524 2 PHE HD2 H 7.323 0.050 4 14 524 2 PHE HE1 H 7.331 0.050 4 15 524 2 PHE CA C 55.981 0.300 1 16 524 2 PHE CB C 37.296 0.300 1 17 524 2 PHE CD2 C 129.225 0.600 4 18 524 2 PHE CE1 C 129.746 0.600 4 19 524 2 PHE N N 124.407 0.300 1 20 525 3 GLN H H 8.375 0.020 1 21 525 3 GLN HA H 4.362 0.020 1 22 525 3 GLN HB2 H 2.309 0.020 2 23 525 3 GLN HE21 H 7.464 0.020 2 24 525 3 GLN HE22 H 6.773 0.020 2 25 525 3 GLN HG2 H 2.061 0.020 2 26 525 3 GLN HG3 H 1.958 0.020 2 27 525 3 GLN C C 170.734 0.300 1 28 525 3 GLN CA C 53.825 0.300 1 29 525 3 GLN CB C 31.694 0.300 1 30 525 3 GLN CG C 27.695 0.300 1 31 525 3 GLN N N 122.480 0.300 1 32 525 3 GLN NE2 N 111.686 0.300 1 33 526 4 THR H H 8.063 0.020 1 34 526 4 THR HA H 3.913 0.020 1 35 526 4 THR HB H 4.176 0.020 1 36 526 4 THR HG2 H 1.194 0.020 1 37 526 4 THR C C 169.745 0.300 1 38 526 4 THR CA C 59.099 0.300 1 39 526 4 THR CB C 67.546 0.300 1 40 526 4 THR CG2 C 19.645 0.300 1 41 526 4 THR N N 115.155 0.300 1 42 527 5 LEU H H 8.154 0.020 1 43 527 5 LEU HA H 4.407 0.020 1 44 527 5 LEU HB2 H 1.626 0.020 2 45 527 5 LEU HB3 H 1.626 0.020 2 46 527 5 LEU HD1 H 0.902 0.020 1 47 527 5 LEU HD2 H 0.860 0.020 1 48 527 5 LEU C C 171.852 0.300 1 49 527 5 LEU CA C 52.778 0.300 1 50 527 5 LEU CB C 40.597 0.300 1 51 527 5 LEU CD1 C 23.137 0.300 1 52 527 5 LEU CD2 C 21.934 0.300 1 53 527 5 LEU N N 123.675 0.300 1 54 528 6 SER H H 8.231 0.020 1 55 528 6 SER HA H 4.759 0.020 1 56 528 6 SER HB2 H 3.881 0.020 2 57 528 6 SER HB3 H 3.881 0.020 2 58 528 6 SER CA C 53.989 0.300 1 59 528 6 SER CB C 61.617 0.300 1 60 528 6 SER N N 117.123 0.300 1 61 529 7 PRO HA H 4.421 0.020 1 62 529 7 PRO HB2 H 2.283 0.020 1 63 529 7 PRO HB3 H 1.976 0.020 1 64 529 7 PRO HD2 H 3.806 0.020 2 65 529 7 PRO HD3 H 3.806 0.020 2 66 529 7 PRO HG2 H 2.071 0.020 2 67 529 7 PRO HG3 H 1.988 0.020 2 68 529 7 PRO C C 172.650 0.300 1 69 529 7 PRO CA C 61.946 0.300 1 70 529 7 PRO CB C 29.895 0.300 1 71 529 7 PRO CD C 48.625 0.300 1 72 529 7 PRO CG C 25.281 0.300 1 73 530 8 GLU H H 8.442 0.020 1 74 530 8 GLU HA H 4.266 0.020 1 75 530 8 GLU HB2 H 2.320 0.020 2 76 530 8 GLU HB3 H 2.320 0.020 2 77 530 8 GLU HG2 H 1.974 0.020 1 78 530 8 GLU HG3 H 2.068 0.020 1 79 530 8 GLU C C 172.470 0.300 1 80 530 8 GLU CA C 55.130 0.300 1 81 530 8 GLU CB C 33.481 0.300 1 82 530 8 GLU CG C 33.496 0.300 1 83 530 8 GLU N N 119.474 0.300 1 84 531 9 GLY H H 8.297 0.020 1 85 531 9 GLY HA2 H 4.008 0.020 2 86 531 9 GLY HA3 H 4.008 0.020 2 87 531 9 GLY C C 169.965 0.300 1 88 531 9 GLY CA C 43.614 0.300 1 89 531 9 GLY N N 109.565 0.300 1 90 532 10 SER H H 8.283 0.020 1 91 532 10 SER HA H 4.390 0.020 1 92 532 10 SER HB2 H 3.902 0.020 2 93 532 10 SER HB3 H 3.902 0.020 2 94 532 10 SER C C 170.724 0.300 1 95 532 10 SER CA C 57.338 0.300 1 96 532 10 SER CB C 61.617 0.300 1 97 532 10 SER N N 115.861 0.300 1 98 533 11 GLY H H 8.483 0.020 1 99 533 11 GLY HA2 H 3.963 0.020 2 100 533 11 GLY HA3 H 3.963 0.020 2 101 533 11 GLY C C 169.835 0.300 1 102 533 11 GLY CA C 44.049 0.300 1 103 533 11 GLY N N 110.297 0.300 1 104 534 12 ASN H H 8.232 0.020 1 105 534 12 ASN HA H 4.639 0.020 1 106 534 12 ASN HB2 H 2.843 0.020 2 107 534 12 ASN HB3 H 2.843 0.020 2 108 534 12 ASN HD21 H 7.542 0.020 2 109 534 12 ASN HD22 H 6.891 0.020 2 110 534 12 ASN C C 171.961 0.300 1 111 534 12 ASN CA C 52.283 0.300 1 112 534 12 ASN CB C 36.518 0.300 1 113 534 12 ASN N N 118.702 0.300 1 114 534 12 ASN ND2 N 111.223 0.300 1 115 535 13 LEU H H 8.345 0.020 1 116 535 13 LEU HA H 4.103 0.020 1 117 535 13 LEU HB2 H 1.817 0.020 1 118 535 13 LEU HB3 H 1.599 0.020 1 119 535 13 LEU HD1 H 0.873 0.020 1 120 535 13 LEU HD2 H 0.941 0.020 1 121 535 13 LEU HG H 1.761 0.020 1 122 535 13 LEU C C 173.518 0.300 1 123 535 13 LEU CA C 55.586 0.300 1 124 535 13 LEU CB C 39.752 0.300 1 125 535 13 LEU CD1 C 21.963 0.300 1 126 535 13 LEU CD2 C 22.887 0.300 1 127 535 13 LEU CG C 25.141 0.300 1 128 535 13 LEU N N 121.181 0.300 1 129 536 14 ALA H H 8.150 0.020 1 130 536 14 ALA HA H 4.022 0.020 1 131 536 14 ALA HB H 1.497 0.020 1 132 536 14 ALA C C 174.636 0.300 1 133 536 14 ALA CA C 53.376 0.300 1 134 536 14 ALA CB C 16.333 0.300 1 135 536 14 ALA N N 120.839 0.300 1 136 537 15 VAL H H 7.607 0.020 1 137 537 15 VAL HA H 3.706 0.020 1 138 537 15 VAL HB H 2.215 0.020 1 139 537 15 VAL HG1 H 0.919 0.020 2 140 537 15 VAL HG2 H 1.062 0.020 2 141 537 15 VAL C C 172.670 0.300 1 142 537 15 VAL CA C 64.158 0.300 1 143 537 15 VAL CB C 29.213 0.300 1 144 537 15 VAL CG1 C 19.310 0.300 1 145 537 15 VAL CG2 C 20.818 0.300 1 146 537 15 VAL N N 116.496 0.300 1 147 538 16 ILE H H 7.945 0.020 1 148 538 16 ILE HA H 3.636 0.020 1 149 538 16 ILE HB H 1.930 0.020 1 150 538 16 ILE HD1 H 0.847 0.020 1 151 538 16 ILE HG12 H 1.756 0.020 1 152 538 16 ILE HG13 H 1.171 0.020 1 153 538 16 ILE HG2 H 0.894 0.020 1 154 538 16 ILE C C 173.039 0.300 1 155 538 16 ILE CA C 62.754 0.300 1 156 538 16 ILE CB C 35.695 0.300 1 157 538 16 ILE CD1 C 11.197 0.300 1 158 538 16 ILE CG1 C 27.101 0.300 1 159 538 16 ILE CG2 C 15.566 0.300 1 160 538 16 ILE N N 118.509 0.300 1 161 539 17 GLY H H 8.637 0.020 1 162 539 17 GLY HA2 H 3.631 0.020 2 163 539 17 GLY HA3 H 3.743 0.020 2 164 539 17 GLY C C 170.145 0.300 1 165 539 17 GLY CA C 45.328 0.300 1 166 539 17 GLY N N 106.430 0.300 1 167 540 18 GLY H H 8.336 0.020 1 168 540 18 GLY HA2 H 3.722 0.040 2 169 540 18 GLY HA3 H 3.722 0.040 2 170 540 18 GLY C C 170.424 0.300 1 171 540 18 GLY CA C 45.517 0.500 1 172 540 18 GLY N N 108.602 0.300 1 173 541 19 VAL H H 8.389 0.020 1 174 541 19 VAL HA H 3.597 0.020 1 175 541 19 VAL HB H 2.246 0.020 1 176 541 19 VAL HG1 H 0.866 0.020 2 177 541 19 VAL HG2 H 1.053 0.020 2 178 541 19 VAL C C 172.470 0.300 1 179 541 19 VAL CA C 64.895 0.300 1 180 541 19 VAL CB C 29.462 0.300 1 181 541 19 VAL CG1 C 19.664 0.300 2 182 541 19 VAL CG2 C 21.521 0.300 2 183 541 19 VAL N N 120.995 0.300 1 184 542 20 ALA H H 8.333 0.020 1 185 542 20 ALA HA H 3.903 0.020 1 186 542 20 ALA HB H 1.476 0.020 1 187 542 20 ALA C C 174.107 0.300 1 188 542 20 ALA CA C 53.852 0.300 1 189 542 20 ALA CB C 16.183 0.300 1 190 542 20 ALA N N 120.734 0.300 1 191 543 21 VAL H H 8.215 0.020 1 192 543 21 VAL HA H 3.476 0.020 1 193 543 21 VAL HB H 2.215 0.020 2 194 543 21 VAL HG1 H 0.878 0.020 2 195 543 21 VAL HG2 H 1.057 0.020 2 196 543 21 VAL C C 172.780 0.300 1 197 543 21 VAL CA C 64.639 0.300 1 198 543 21 VAL CB C 29.201 0.300 2 199 543 21 VAL CG1 C 19.613 0.300 2 200 543 21 VAL CG2 C 21.597 0.300 2 201 543 21 VAL N N 115.443 0.300 1 202 544 22 GLY H H 8.373 0.020 1 203 544 22 GLY HA2 H 3.644 0.030 2 204 544 22 GLY HA3 H 3.644 0.030 2 205 544 22 GLY C C 169.775 0.300 1 206 544 22 GLY CA C 45.662 0.400 1 207 544 22 GLY N N 107.113 0.300 1 208 545 23 VAL H H 8.586 0.020 1 209 545 23 VAL HA H 3.533 0.020 1 210 545 23 VAL HB H 2.254 0.020 2 211 545 23 VAL HG1 H 0.872 0.020 2 212 545 23 VAL HG2 H 1.042 0.020 2 213 545 23 VAL C C 172.550 0.300 1 214 545 23 VAL CA C 65.357 0.300 1 215 545 23 VAL CB C 29.342 0.300 2 216 545 23 VAL CG1 C 19.487 0.300 2 217 545 23 VAL CG2 C 21.446 0.300 2 218 545 23 VAL N N 120.149 0.300 1 219 546 24 VAL H H 8.006 0.020 1 220 546 24 VAL HA H 3.498 0.020 1 221 546 24 VAL HB H 2.279 0.020 2 222 546 24 VAL HG1 H 1.044 0.020 2 223 546 24 VAL HG2 H 0.877 0.020 2 224 546 24 VAL C C 172.660 0.300 1 225 546 24 VAL CA C 65.743 0.300 1 226 546 24 VAL CB C 29.293 0.300 2 227 546 24 VAL CG1 C 21.599 0.300 2 228 546 24 VAL CG2 C 19.660 0.300 2 229 546 24 VAL N N 118.656 0.300 1 230 547 25 LEU H H 8.508 0.020 1 231 547 25 LEU HA H 3.923 0.050 2 232 547 25 LEU HB2 H 1.865 0.020 2 233 547 25 LEU HB3 H 1.589 0.020 2 234 547 25 LEU HD1 H 0.849 0.020 2 235 547 25 LEU HD2 H 0.802 0.020 1 236 547 25 LEU HG H 1.852 0.020 2 237 547 25 LEU C C 173.608 0.300 1 238 547 25 LEU CA C 56.399 0.600 2 239 547 25 LEU CB C 39.486 0.300 2 240 547 25 LEU CD1 C 22.980 0.300 2 241 547 25 LEU CD2 C 21.865 0.300 2 242 547 25 LEU CG C 24.836 0.300 2 243 547 25 LEU N N 118.309 0.300 1 244 548 26 LEU H H 8.165 0.020 1 245 548 26 LEU HA H 3.959 0.050 2 246 548 26 LEU HB2 H 1.922 0.020 2 247 548 26 LEU HB3 H 1.603 0.020 2 248 548 26 LEU HD1 H 0.810 0.020 1 249 548 26 LEU HD2 H 0.825 0.020 1 250 548 26 LEU HG H 1.887 0.020 2 251 548 26 LEU C C 173.608 0.300 1 252 548 26 LEU CA C 56.403 0.600 2 253 548 26 LEU CB C 39.593 0.300 2 254 548 26 LEU CD1 C 23.667 0.300 1 255 548 26 LEU CD2 C 22.002 0.300 1 256 548 26 LEU CG C 25.077 0.300 2 257 548 26 LEU N N 118.103 0.300 1 258 549 27 LEU H H 8.174 0.020 1 259 549 27 LEU HA H 3.981 0.050 2 260 549 27 LEU HB2 H 2.026 0.020 2 261 549 27 LEU HB3 H 1.478 0.020 2 262 549 27 LEU HD1 H 0.849 0.020 2 263 549 27 LEU HD2 H 0.783 0.020 1 264 549 27 LEU HG H 1.913 0.020 2 265 549 27 LEU C C 174.167 0.300 1 266 549 27 LEU CA C 56.167 0.600 2 267 549 27 LEU CB C 39.495 0.300 2 268 549 27 LEU CD1 C 23.062 0.300 2 269 549 27 LEU CD2 C 21.180 0.300 1 270 549 27 LEU CG C 25.110 0.300 2 271 549 27 LEU N N 118.326 0.300 1 272 550 28 VAL H H 8.412 0.020 1 273 550 28 VAL HA H 3.564 0.020 1 274 550 28 VAL HB H 2.282 0.020 2 275 550 28 VAL HG1 H 0.872 0.020 2 276 550 28 VAL HG2 H 1.033 0.020 2 277 550 28 VAL C C 172.959 0.300 1 278 550 28 VAL CA C 65.132 0.300 1 279 550 28 VAL CB C 29.537 0.300 2 280 550 28 VAL CG1 C 19.633 0.300 2 281 550 28 VAL CG2 C 21.461 0.300 2 282 550 28 VAL N N 118.364 0.300 1 283 551 29 LEU H H 8.447 0.020 1 284 551 29 LEU HA H 3.953 0.050 2 285 551 29 LEU HB2 H 1.480 0.020 2 286 551 29 LEU HB3 H 1.948 0.020 2 287 551 29 LEU HD1 H 0.805 0.020 2 288 551 29 LEU HD2 H 0.837 0.020 1 289 551 29 LEU HG H 1.884 0.020 2 290 551 29 LEU C C 174.008 0.300 1 291 551 29 LEU CA C 56.331 0.600 2 292 551 29 LEU CB C 39.787 0.300 2 293 551 29 LEU CD1 C 21.426 0.300 2 294 551 29 LEU CD2 C 22.996 0.300 1 295 551 29 LEU CG C 24.801 0.300 2 296 551 29 LEU N N 118.916 0.300 1 297 552 30 ALA H H 8.598 0.020 1 298 552 30 ALA HA H 3.964 0.020 1 299 552 30 ALA HB H 1.466 0.020 1 300 552 30 ALA C C 174.676 0.300 1 301 552 30 ALA CA C 53.520 0.300 1 302 552 30 ALA CB C 15.805 0.300 1 303 552 30 ALA N N 120.317 0.300 1 304 553 31 GLY H H 8.587 0.020 1 305 553 31 GLY HA2 H 3.701 0.030 2 306 553 31 GLY HA3 H 3.826 0.030 2 307 553 31 GLY C C 170.344 0.300 1 308 553 31 GLY CA C 45.715 0.400 1 309 553 31 GLY N N 105.666 0.300 1 310 554 32 VAL H H 8.712 0.020 1 311 554 32 VAL HA H 3.799 0.020 1 312 554 32 VAL HB H 2.323 0.020 2 313 554 32 VAL HG1 H 0.982 0.020 2 314 554 32 VAL HG2 H 1.095 0.020 2 315 554 32 VAL C C 173.239 0.300 1 316 554 32 VAL CA C 65.063 0.300 1 317 554 32 VAL CB C 29.675 0.300 2 318 554 32 VAL CG1 C 19.829 0.300 1 319 554 32 VAL CG2 C 21.230 0.300 1 320 554 32 VAL N N 121.095 0.300 1 321 555 33 GLY H H 8.610 0.020 1 322 555 33 GLY HA2 H 3.752 0.050 2 323 555 33 GLY HA3 H 3.752 0.050 2 324 555 33 GLY C C 170.424 0.300 1 325 555 33 GLY CA C 45.431 0.500 1 326 555 33 GLY N N 106.635 0.300 1 327 556 34 PHE H H 8.569 0.020 1 328 556 34 PHE HA H 4.261 0.020 1 329 556 34 PHE HB2 H 3.215 0.020 2 330 556 34 PHE HB3 H 3.165 0.020 2 331 556 34 PHE HD1 H 7.048 0.020 3 332 556 34 PHE HE1 H 7.220 0.020 3 333 556 34 PHE HZ H 7.250 0.020 1 334 556 34 PHE C C 172.381 0.300 1 335 556 34 PHE CA C 59.548 0.300 1 336 556 34 PHE CB C 37.380 0.300 1 337 556 34 PHE CD1 C 129.800 0.300 3 338 556 34 PHE CE1 C 129.200 0.300 3 339 556 34 PHE CZ C 127.750 0.300 1 340 556 34 PHE N N 121.172 0.300 1 341 557 35 PHE H H 8.258 0.020 1 342 557 35 PHE HA H 4.152 0.020 1 343 557 35 PHE HB2 H 3.191 0.020 2 344 557 35 PHE HB3 H 3.369 0.020 2 345 557 35 PHE HD1 H 7.370 0.020 3 346 557 35 PHE HE1 H 7.260 0.020 3 347 557 35 PHE HZ H 7.330 0.020 1 348 557 35 PHE C C 172.999 0.300 1 349 557 35 PHE CA C 59.665 0.300 1 350 557 35 PHE CB C 37.503 0.300 1 351 557 35 PHE CD1 C 129.200 0.300 3 352 557 35 PHE CE1 C 129.300 0.300 3 353 557 35 PHE CZ C 127.700 0.300 1 354 557 35 PHE N N 118.085 0.300 1 355 558 36 ILE H H 8.401 0.020 1 356 558 36 ILE HA H 3.740 0.020 1 357 558 36 ILE HB H 2.003 0.020 1 358 558 36 ILE HD1 H 0.858 0.020 1 359 558 36 ILE HG12 H 1.786 0.020 1 360 558 36 ILE HG13 H 1.309 0.020 1 361 558 36 ILE HG2 H 0.886 0.020 1 362 558 36 ILE C C 172.680 0.300 1 363 558 36 ILE CA C 62.318 0.300 1 364 558 36 ILE CB C 35.864 0.300 1 365 558 36 ILE CD1 C 11.599 0.300 1 366 558 36 ILE CG1 C 26.504 0.300 1 367 558 36 ILE CG2 C 15.471 0.300 1 368 558 36 ILE N N 117.507 0.300 1 369 559 37 HIS H H 8.089 0.020 1 370 559 37 HIS HA H 4.443 0.020 1 371 559 37 HIS HB2 H 3.358 0.020 1 372 559 37 HIS HB3 H 3.197 0.020 1 373 559 37 HIS HD2 H 7.203 0.020 1 374 559 37 HIS HE1 H 8.497 0.020 1 375 559 37 HIS C C 170.793 0.300 1 376 559 37 HIS CA C 55.735 0.300 1 377 559 37 HIS CB C 26.837 0.300 1 378 559 37 HIS CD2 C 118.204 0.300 1 379 559 37 HIS CE1 C 134.920 0.300 1 380 559 37 HIS N N 118.124 0.300 1 381 560 38 ARG H H 7.718 0.020 1 382 560 38 ARG HA H 4.063 0.020 1 383 560 38 ARG HB2 H 1.631 0.020 2 384 560 38 ARG HB3 H 1.725 0.020 2 385 560 38 ARG HD2 H 2.968 0.020 2 386 560 38 ARG HD3 H 2.968 0.020 2 387 560 38 ARG HG2 H 1.457 0.020 2 388 560 38 ARG HG3 H 1.457 0.020 2 389 560 38 ARG C C 171.632 0.300 1 390 560 38 ARG CA C 54.559 0.300 1 391 560 38 ARG CB C 28.218 0.300 1 392 560 38 ARG CD C 41.074 0.300 1 393 560 38 ARG CG C 24.937 0.300 1 394 560 38 ARG N N 118.399 0.300 1 395 561 39 ARG H H 7.760 0.020 1 396 561 39 ARG HA H 4.203 0.020 1 397 561 39 ARG HB2 H 1.777 0.020 2 398 561 39 ARG HD2 H 3.056 0.020 2 399 561 39 ARG HD3 H 3.056 0.020 2 400 561 39 ARG HG2 H 1.555 0.020 2 401 561 39 ARG HG3 H 1.555 0.020 2 402 561 39 ARG C C 171.382 0.300 1 403 561 39 ARG CA C 54.143 0.300 1 404 561 39 ARG CB C 28.443 0.300 1 405 561 39 ARG CD C 41.177 0.300 1 406 561 39 ARG CG C 24.989 0.300 1 407 561 39 ARG N N 120.062 0.300 1 408 562 40 ARG H H 7.996 0.020 1 409 562 40 ARG HA H 4.293 0.020 1 410 562 40 ARG HB2 H 1.871 0.020 2 411 562 40 ARG HB3 H 1.742 0.020 2 412 562 40 ARG HD2 H 3.162 0.020 2 413 562 40 ARG HD3 H 3.162 0.020 2 414 562 40 ARG HG2 H 1.653 0.020 2 415 562 40 ARG HG3 H 1.653 0.020 2 416 562 40 ARG C C 170.444 0.300 1 417 562 40 ARG CA C 54.143 0.300 1 418 562 40 ARG CB C 28.618 0.300 1 419 562 40 ARG CD C 41.303 0.300 1 420 562 40 ARG CG C 25.031 0.300 1 421 562 40 ARG N N 122.014 0.300 1 422 563 41 LYS H H 7.795 0.020 1 423 563 41 LYS HA H 4.060 0.020 1 424 563 41 LYS HB2 H 1.649 0.020 2 425 563 41 LYS HB3 H 1.649 0.020 2 426 563 41 LYS HD2 H 1.688 0.020 2 427 563 41 LYS HD3 H 1.688 0.020 2 428 563 41 LYS HE2 H 2.973 0.020 2 429 563 41 LYS HE3 H 2.973 0.020 2 430 563 41 LYS HG2 H 1.366 0.020 2 431 563 41 LYS HG3 H 1.366 0.020 2 432 563 41 LYS CA C 55.623 0.300 1 433 563 41 LYS CB C 27.066 0.300 1 434 563 41 LYS CD C 31.608 0.300 1 435 563 41 LYS CE C 39.954 0.300 1 436 563 41 LYS CG C 22.666 0.300 1 437 563 41 LYS N N 127.356 0.300 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 13 14 '17,18' stop_ save_