data_17932 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; monophosphorylated (747pY) beta3 integrin cytoplasmic tail under aqueous conditions ; _BMRB_accession_number 17932 _BMRB_flat_file_name bmr17932.str _Entry_type original _Submission_date 2011-09-11 _Accession_date 2011-09-11 _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 Deshmukh Lalit . . 2 Vinogradova Olga . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 277 "15N chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-14 update BMRB 'update entry citation' 2011-10-20 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17930 'monophosphorylated (747pY) beta3 integrin cytoplasmic tail under membrane mimetic conditions' 17931 'biphosphorylated (747pY, 759pY) beta3 integrin cytoplasmic tail under membrane mimetic conditions' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Tyrosine phosphorylation as a conformational switch: a case study of integrin 3 cytoplasmic tail.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21956114 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Deshmukh Lalit . . 2 Meller Nahum . . 3 Alder Nathan . . 4 Byzova Tatiana . . 5 Vinogradova Olga . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 286 _Journal_issue 47 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 40943 _Page_last 40953 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'monophosphorylated (747pY) beta3 integrin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'monophosphorylated (747pY) beta3 integrin' $monophosphorylated_(747pY)_beta3_integrin 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_monophosphorylated_(747pY)_beta3_integrin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common monophosphorylated_(747pY)_beta3_integrin _Molecular_mass 5666.315 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 67 _Mol_residue_sequence ; GSSHHHHHHSSGLVPRGSHM KLLITIHDRKEFAKFEEERA RAKWDTANNPLXKEATSTFT NITYRGT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 696 GLY 2 697 SER 3 698 SER 4 699 HIS 5 700 HIS 6 701 HIS 7 702 HIS 8 703 HIS 9 704 HIS 10 705 SER 11 706 SER 12 707 GLY 13 708 LEU 14 709 VAL 15 710 PRO 16 711 ARG 17 712 GLY 18 713 SER 19 714 HIS 20 715 MET 21 716 LYS 22 717 LEU 23 718 LEU 24 719 ILE 25 720 THR 26 721 ILE 27 722 HIS 28 723 ASP 29 724 ARG 30 725 LYS 31 726 GLU 32 727 PHE 33 728 ALA 34 729 LYS 35 730 PHE 36 731 GLU 37 732 GLU 38 733 GLU 39 734 ARG 40 735 ALA 41 736 ARG 42 737 ALA 43 738 LYS 44 739 TRP 45 740 ASP 46 741 THR 47 742 ALA 48 743 ASN 49 744 ASN 50 745 PRO 51 746 LEU 52 747 PTR 53 748 LYS 54 749 GLU 55 750 ALA 56 751 THR 57 752 SER 58 753 THR 59 754 PHE 60 755 THR 61 756 ASN 62 757 ILE 63 758 THR 64 759 TYR 65 760 ARG 66 761 GLY 67 762 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-24 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 15552 beta3_integrin 70.15 49 97.87 97.87 8.13e-24 BMRB 17930 entity 100.00 67 100.00 100.00 1.44e-39 BMRB 17931 biphosphorylated_beta3_integrin 100.00 67 98.51 98.51 2.92e-38 PDB 1M8O "Platelet Integrin Alfaiib-Beta3 Cytoplasmic Domain" 70.15 47 97.87 97.87 5.65e-24 PDB 1S4X "Nmr Structure Of The Integrin B3 Cytoplasmic Domain In Dpc Micelles" 100.00 67 98.51 98.51 1.36e-39 PDB 2KNC "Platelet Integrin Alfaiib-Beta3 Transmembrane-Cytoplasmic Heterocomplex" 70.15 79 97.87 97.87 4.87e-24 PDB 2LJD "Monophosphorylated (747py) Beta3 Integrin Cytoplasmic Tail Under Membrane Mimetic Conditions" 100.00 67 100.00 100.00 1.44e-39 PDB 2LJE "Biphosphorylated (747py, 759py) Beta3 Integrin Cytoplasmic Tail Under Membrane Mimetic Conditions" 100.00 67 98.51 98.51 2.92e-38 PDB 2LJF "Monophosphorylated (747py) Beta3 Integrin Cytoplasmic Tail Under Aqueous Conditions" 100.00 67 100.00 100.00 1.44e-39 PDB 2MTP "The Structure Of Filamin Repeat 21 Bound To Integrin" 65.67 47 97.73 97.73 8.06e-22 DBJ BAE34283 "unnamed protein product [Mus musculus]" 70.15 787 97.87 97.87 1.20e-22 DBJ BAJ17755 "integrin, beta 3 [synthetic construct]" 70.15 788 97.87 97.87 1.20e-22 EMBL CAD29521 "integrin beta3 subunit [Rattus norvegicus]" 70.15 787 97.87 97.87 1.20e-22 GB AAA35927 "plate glycoprotein IIIa (GPIIIa) [Homo sapiens]" 70.15 788 97.87 97.87 1.20e-22 GB AAA52589 "glycoprotein IIIa precursor [Homo sapiens]" 70.15 788 97.87 97.87 1.20e-22 GB AAA52600 "platelet glycoprotein IIIa, partial [Homo sapiens]" 70.15 761 97.87 97.87 1.14e-22 GB AAA60122 "glycoprotein IIIa [Homo sapiens]" 70.15 788 97.87 97.87 1.20e-22 GB AAB27096 "beta 3 integrin, GPIIIA [rats, Peptide Partial, 723 aa]" 70.15 723 97.87 97.87 1.06e-22 REF NP_000203 "integrin beta-3 precursor [Homo sapiens]" 70.15 788 97.87 97.87 1.20e-22 REF NP_001003162 "integrin beta-3 precursor [Canis lupus familiaris]" 70.15 784 97.87 97.87 1.19e-22 REF NP_001075271 "integrin beta-3 precursor [Equus caballus]" 70.15 784 97.87 97.87 1.19e-22 REF NP_001075535 "integrin beta-3 precursor [Oryctolagus cuniculus]" 70.15 788 97.87 97.87 1.20e-22 REF NP_001193419 "integrin beta-3 precursor [Bos taurus]" 70.15 784 97.87 97.87 1.19e-22 SP O54890 "RecName: Full=Integrin beta-3; AltName: Full=Platelet membrane glycoprotein IIIa; Short=GPIIIa; AltName: CD_antigen=CD61; Flags" 70.15 787 97.87 97.87 1.20e-22 SP P05106 "RecName: Full=Integrin beta-3; AltName: Full=Platelet membrane glycoprotein IIIa; Short=GPIIIa; AltName: CD_antigen=CD61; Flags" 70.15 788 97.87 97.87 1.20e-22 TPG DAA18403 "TPA: integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61) [Bos taurus]" 70.15 784 97.87 97.87 1.19e-22 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_PTR _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common O-PHOSPHOTYROSINE _BMRB_code . _PDB_code PTR _Standard_residue_derivative . _Molecular_mass 261.168 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Sep 23 10:05:57 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? OH OH O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HO2P HO2P H . 0 . ? HO3P HO3P H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ OH ? ? SING OH P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HO2P ? ? SING O3P HO3P ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $monophosphorylated_(747pY)_beta3_integrin 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 $monophosphorylated_(747pY)_beta3_integrin 'recombinant technology' . Escherichia coli . pET16b 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 $monophosphorylated_(747pY)_beta3_integrin 0.4 mM '[U-100% 15N]' DSS 1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.21 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task validation stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.9 . pH pressure 1 . atm temperature 273 . 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 H 1 'methyl protons' ppm 0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0 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-1H NOESY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'monophosphorylated (747pY) beta3 integrin' _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 1 716 21 LYS H H 8.265 0.020 1 2 716 21 LYS HA H 4.298 0.020 1 3 716 21 LYS HB2 H 1.701 0.020 2 4 716 21 LYS HB3 H 1.760 0.020 2 5 716 21 LYS HG2 H 1.377 0.020 2 6 716 21 LYS HG3 H 1.377 0.020 2 7 716 21 LYS HE2 H 2.913 0.020 2 8 716 21 LYS HE3 H 2.913 0.020 2 9 716 21 LYS N N 122.388 0.300 1 10 717 22 LEU H H 8.121 0.020 1 11 717 22 LEU HA H 4.300 0.020 1 12 717 22 LEU HB2 H 1.567 0.020 2 13 717 22 LEU HB3 H 1.567 0.020 2 14 717 22 LEU HG H 1.508 0.020 1 15 717 22 LEU HD1 H 0.816 0.020 1 16 717 22 LEU HD2 H 0.816 0.020 1 17 717 22 LEU N N 123.186 0.300 1 18 718 23 LEU H H 8.189 0.020 1 19 718 23 LEU HA H 4.350 0.020 1 20 718 23 LEU HB2 H 1.590 0.020 2 21 718 23 LEU HB3 H 1.590 0.020 2 22 718 23 LEU HG H 1.524 0.020 1 23 718 23 LEU HD1 H 0.839 0.020 2 24 718 23 LEU HD2 H 0.792 0.020 2 25 718 23 LEU N N 123.575 0.300 1 26 719 24 ILE H H 8.079 0.020 1 27 719 24 ILE HA H 4.263 0.020 1 28 719 24 ILE HB H 1.821 0.020 1 29 719 24 ILE HG12 H 1.118 0.020 1 30 719 24 ILE HG13 H 1.118 0.020 1 31 719 24 ILE HD1 H 0.813 0.020 1 32 719 24 ILE N N 121.952 0.300 1 33 720 25 THR H H 8.296 0.020 1 34 720 25 THR HA H 4.359 0.020 1 35 720 25 THR HB H 4.174 0.020 1 36 720 25 THR HG2 H 1.100 0.020 1 37 720 25 THR N N 118.098 0.300 1 38 721 26 ILE H H 8.156 0.020 1 39 721 26 ILE HA H 4.033 0.020 1 40 721 26 ILE HB H 1.754 0.020 1 41 721 26 ILE HG12 H 1.068 0.020 2 42 721 26 ILE HG13 H 1.328 0.020 2 43 721 26 ILE HD1 H 0.795 0.020 1 44 721 26 ILE N N 122.588 0.300 1 45 722 27 HIS H H 8.346 0.020 1 46 722 27 HIS HA H 4.561 0.020 1 47 722 27 HIS HB2 H 3.039 0.020 2 48 722 27 HIS HB3 H 3.145 0.020 2 49 722 27 HIS HD2 H 7.107 0.020 1 50 722 27 HIS N N 122.251 0.300 1 51 723 28 ASP H H 8.155 0.020 1 52 723 28 ASP HA H 4.552 0.020 1 53 723 28 ASP HB2 H 2.704 0.020 2 54 723 28 ASP HB3 H 2.674 0.020 2 55 723 28 ASP N N 120.954 0.300 1 56 724 29 ARG H H 8.322 0.020 1 57 724 29 ARG HA H 4.186 0.020 1 58 724 29 ARG HB2 H 1.789 0.020 2 59 724 29 ARG HB3 H 1.789 0.020 2 60 724 29 ARG HG2 H 1.640 0.020 2 61 724 29 ARG HG3 H 1.640 0.020 2 62 724 29 ARG HD2 H 3.147 0.020 2 63 724 29 ARG HD3 H 3.147 0.020 2 64 724 29 ARG N N 121.468 0.300 1 65 725 30 LYS H H 8.382 0.020 1 66 725 30 LYS HA H 4.173 0.020 1 67 725 30 LYS HB2 H 1.795 0.020 2 68 725 30 LYS HB3 H 1.795 0.020 2 69 725 30 LYS HG2 H 1.373 0.020 2 70 725 30 LYS HG3 H 1.373 0.020 2 71 725 30 LYS HE2 H 2.948 0.020 2 72 725 30 LYS HE3 H 2.948 0.020 2 73 725 30 LYS N N 121.800 0.300 1 74 726 31 GLU H H 8.323 0.020 1 75 726 31 GLU HA H 4.145 0.020 1 76 726 31 GLU HB2 H 1.926 0.020 2 77 726 31 GLU HB3 H 1.867 0.020 2 78 726 31 GLU HG2 H 2.181 0.020 2 79 726 31 GLU HG3 H 2.091 0.020 2 80 726 31 GLU N N 120.681 0.300 1 81 727 32 PHE H H 8.151 0.020 1 82 727 32 PHE HA H 4.486 0.020 1 83 727 32 PHE HB2 H 3.053 0.020 2 84 727 32 PHE HB3 H 3.143 0.020 2 85 727 32 PHE HD1 H 7.190 0.020 3 86 727 32 PHE HD2 H 7.190 0.020 3 87 727 32 PHE HE1 H 7.284 0.020 3 88 727 32 PHE HE2 H 7.284 0.020 3 89 727 32 PHE HZ H 7.098 0.020 1 90 727 32 PHE N N 120.355 0.300 1 91 728 33 ALA H H 8.114 0.020 1 92 728 33 ALA HA H 4.190 0.020 1 93 728 33 ALA HB H 1.388 0.020 1 94 728 33 ALA N N 123.526 0.300 1 95 729 34 LYS H H 7.957 0.020 1 96 729 34 LYS HA H 4.151 0.020 1 97 729 34 LYS HB2 H 1.731 0.020 2 98 729 34 LYS HB3 H 1.731 0.020 2 99 729 34 LYS HD2 H 1.613 0.020 2 100 729 34 LYS HD3 H 1.613 0.020 2 101 729 34 LYS HE2 H 2.922 0.020 2 102 729 34 LYS HE3 H 2.922 0.020 2 103 729 34 LYS N N 119.476 0.300 1 104 730 35 PHE H H 8.040 0.020 1 105 730 35 PHE HA H 4.451 0.020 1 106 730 35 PHE HB2 H 3.051 0.020 2 107 730 35 PHE HB3 H 3.134 0.020 2 108 730 35 PHE HD1 H 7.191 0.020 3 109 730 35 PHE HD2 H 7.191 0.020 3 110 730 35 PHE HE1 H 7.280 0.020 3 111 730 35 PHE HE2 H 7.280 0.020 3 112 730 35 PHE N N 120.504 0.300 1 113 731 36 GLU H H 8.281 0.020 1 114 731 36 GLU HA H 4.031 0.020 1 115 731 36 GLU HB2 H 1.938 0.020 2 116 731 36 GLU HB3 H 1.938 0.020 2 117 731 36 GLU HG2 H 2.121 0.020 2 118 731 36 GLU HG3 H 2.121 0.020 2 119 731 36 GLU N N 120.883 0.300 1 120 732 37 GLU H H 8.222 0.020 1 121 732 37 GLU HA H 4.039 0.020 1 122 732 37 GLU HB2 H 2.013 0.020 2 123 732 37 GLU HB3 H 2.013 0.020 2 124 732 37 GLU HG2 H 2.309 0.020 2 125 732 37 GLU HG3 H 2.209 0.020 2 126 732 37 GLU N N 120.686 0.300 1 127 733 38 GLU H H 8.202 0.020 1 128 733 38 GLU HA H 4.080 0.020 1 129 733 38 GLU HB2 H 2.031 0.020 2 130 733 38 GLU HB3 H 2.031 0.020 2 131 733 38 GLU HG2 H 2.306 0.020 2 132 733 38 GLU HG3 H 2.218 0.020 2 133 733 38 GLU N N 121.278 0.300 1 134 734 39 ARG H H 8.102 0.020 1 135 734 39 ARG HA H 4.042 0.020 1 136 734 39 ARG HB2 H 1.698 0.020 2 137 734 39 ARG HB3 H 1.751 0.020 2 138 734 39 ARG HG2 H 1.523 0.020 2 139 734 39 ARG HG3 H 1.523 0.020 2 140 734 39 ARG HD2 H 3.052 0.020 2 141 734 39 ARG HD3 H 3.052 0.020 2 142 734 39 ARG N N 120.498 0.300 1 143 735 40 ALA H H 7.934 0.020 1 144 735 40 ALA HA H 4.160 0.020 1 145 735 40 ALA HB H 1.253 0.020 1 146 735 40 ALA N N 123.267 0.300 1 147 736 41 ARG H H 7.926 0.020 1 148 736 41 ARG HA H 4.111 0.020 1 149 736 41 ARG HB2 H 1.664 0.020 2 150 736 41 ARG HB3 H 1.664 0.020 2 151 736 41 ARG N N 118.979 0.300 1 152 737 42 ALA H H 7.944 0.020 1 153 737 42 ALA HA H 4.160 0.020 1 154 737 42 ALA HB H 1.393 0.020 1 155 737 42 ALA N N 122.585 0.300 1 156 738 43 LYS H H 7.875 0.020 1 157 738 43 LYS HA H 4.077 0.020 1 158 738 43 LYS HB2 H 1.682 0.020 2 159 738 43 LYS HB3 H 1.756 0.020 2 160 738 43 LYS HD2 H 1.561 0.020 2 161 738 43 LYS HD3 H 1.561 0.020 2 162 738 43 LYS HE2 H 3.112 0.020 2 163 738 43 LYS HE3 H 3.112 0.020 2 164 738 43 LYS N N 118.696 0.300 1 165 739 44 TRP H H 7.851 0.020 1 166 739 44 TRP HA H 4.631 0.020 1 167 739 44 TRP HB2 H 3.208 0.020 2 168 739 44 TRP HB3 H 3.291 0.020 2 169 739 44 TRP HD1 H 7.184 0.020 1 170 739 44 TRP HE1 H 10.134 0.020 1 171 739 44 TRP HE3 H 7.558 0.020 1 172 739 44 TRP HZ2 H 7.407 0.020 1 173 739 44 TRP HH2 H 7.075 0.020 1 174 739 44 TRP N N 120.356 0.300 1 175 739 44 TRP NE1 N 129.484 0.300 1 176 740 45 ASP H H 8.186 0.020 1 177 740 45 ASP HA H 4.626 0.020 1 178 740 45 ASP HB2 H 2.508 0.020 2 179 740 45 ASP HB3 H 2.591 0.020 2 180 740 45 ASP N N 121.704 0.300 1 181 741 46 THR H H 7.981 0.020 1 182 741 46 THR HA H 4.579 0.020 1 183 741 46 THR HB H 4.172 0.020 1 184 741 46 THR HG2 H 1.148 0.020 1 185 741 46 THR N N 113.983 0.300 1 186 742 47 ALA H H 8.158 0.020 1 187 742 47 ALA HA H 4.191 0.020 1 188 742 47 ALA HB H 1.342 0.020 1 189 742 47 ALA N N 124.742 0.300 1 190 743 48 ASN H H 8.103 0.020 1 191 743 48 ASN HA H 4.600 0.020 1 192 743 48 ASN HB2 H 2.713 0.020 2 193 743 48 ASN HB3 H 2.572 0.020 2 194 743 48 ASN HD21 H 6.817 0.020 2 195 743 48 ASN HD22 H 7.564 0.020 2 196 743 48 ASN N N 116.202 0.300 1 197 743 48 ASN ND2 N 113.482 0.300 1 198 744 49 ASN H H 8.095 0.020 1 199 744 49 ASN HA H 4.886 0.020 1 200 744 49 ASN HB2 H 2.641 0.020 2 201 744 49 ASN HB3 H 2.774 0.020 2 202 744 49 ASN HD21 H 7.678 0.020 2 203 744 49 ASN HD22 H 6.870 0.020 2 204 744 49 ASN N N 119.857 0.300 1 205 744 49 ASN ND2 N 113.113 0.300 1 206 745 50 PRO HA H 4.346 0.020 1 207 745 50 PRO HB2 H 2.228 0.020 2 208 745 50 PRO HB3 H 2.228 0.020 2 209 745 50 PRO HG2 H 1.943 0.020 2 210 745 50 PRO HG3 H 1.834 0.020 2 211 745 50 PRO HD2 H 3.676 0.020 2 212 745 50 PRO HD3 H 3.726 0.020 2 213 746 51 LEU H H 8.094 0.020 1 214 746 51 LEU HA H 4.188 0.020 1 215 746 51 LEU HB2 H 1.506 0.020 2 216 746 51 LEU HB3 H 1.506 0.020 2 217 746 51 LEU HG H 1.384 0.020 1 218 746 51 LEU HD1 H 0.839 0.020 2 219 746 51 LEU HD2 H 0.773 0.020 2 220 746 51 LEU N N 119.856 0.300 1 221 747 52 PTR H H 7.823 0.020 . 222 747 52 PTR HA H 4.520 0.020 . 223 747 52 PTR HB2 H 2.926 0.020 . 224 747 52 PTR HB3 H 3.043 0.020 . 225 747 52 PTR N N 119.552 0.300 . 226 747 52 PTR HD1 H 7.053 0.020 . 227 747 52 PTR HD2 H 7.053 0.020 . 228 747 52 PTR HE1 H 6.934 0.020 . 229 747 52 PTR HE2 H 6.934 0.020 . 230 748 53 LYS H H 7.933 0.020 1 231 748 53 LYS HA H 4.170 0.020 1 232 748 53 LYS HB2 H 1.736 0.020 2 233 748 53 LYS HB3 H 1.736 0.020 2 234 748 53 LYS HG2 H 1.275 0.020 2 235 748 53 LYS HG3 H 1.275 0.020 2 236 748 53 LYS HD2 H 1.637 0.020 2 237 748 53 LYS HD3 H 1.637 0.020 2 238 748 53 LYS HE2 H 2.936 0.020 2 239 748 53 LYS HE3 H 2.936 0.020 2 240 748 53 LYS N N 122.254 0.300 1 241 749 54 GLU H H 8.331 0.020 1 242 749 54 GLU HA H 4.174 0.020 1 243 749 54 GLU HB2 H 1.909 0.020 2 244 749 54 GLU HB3 H 2.034 0.020 2 245 749 54 GLU HG2 H 2.262 0.020 2 246 749 54 GLU HG3 H 2.262 0.020 2 247 749 54 GLU N N 121.972 0.300 1 248 750 55 ALA H H 8.406 0.020 1 249 750 55 ALA HA H 4.325 0.020 1 250 750 55 ALA HB H 1.385 0.020 1 251 750 55 ALA N N 125.344 0.300 1 252 751 56 THR H H 8.089 0.020 1 253 751 56 THR HA H 4.328 0.020 1 254 751 56 THR HB H 4.227 0.020 1 255 751 56 THR HG2 H 1.158 0.020 1 256 751 56 THR N N 112.838 0.300 1 257 752 57 SER H H 8.272 0.020 1 258 752 57 SER HA H 4.490 0.020 1 259 752 57 SER HB2 H 3.783 0.020 2 260 752 57 SER HB3 H 3.848 0.020 2 261 752 57 SER N N 117.970 0.300 1 262 753 58 THR H H 8.090 0.020 1 263 753 58 THR HA H 4.333 0.020 1 264 753 58 THR HB H 4.153 0.020 1 265 753 58 THR HG2 H 1.077 0.020 1 266 753 58 THR N N 115.676 0.300 1 267 754 59 PHE H H 8.187 0.020 1 268 754 59 PHE HA H 4.713 0.020 1 269 754 59 PHE HB2 H 3.124 0.020 2 270 754 59 PHE HB3 H 2.986 0.020 2 271 754 59 PHE HD1 H 7.187 0.020 3 272 754 59 PHE HD2 H 7.187 0.020 3 273 754 59 PHE HE1 H 7.284 0.020 3 274 754 59 PHE HE2 H 7.284 0.020 3 275 754 59 PHE N N 122.160 0.300 1 276 755 60 THR H H 8.015 0.020 1 277 755 60 THR HA H 4.265 0.020 1 278 755 60 THR HB H 4.128 0.020 1 279 755 60 THR HG2 H 1.134 0.020 1 280 755 60 THR N N 115.583 0.300 1 281 756 61 ASN H H 8.340 0.020 1 282 756 61 ASN HA H 4.753 0.020 1 283 756 61 ASN HB2 H 2.699 0.020 2 284 756 61 ASN HB3 H 2.797 0.020 2 285 756 61 ASN HD21 H 7.583 0.020 2 286 756 61 ASN HD22 H 6.885 0.020 2 287 756 61 ASN N N 121.324 0.300 1 288 756 61 ASN ND2 N 112.716 0.300 1 289 757 62 ILE H H 8.076 0.020 1 290 757 62 ILE HA H 4.176 0.020 1 291 757 62 ILE HB H 1.808 0.020 1 292 757 62 ILE HG12 H 1.112 0.020 1 293 757 62 ILE HG13 H 1.112 0.020 1 294 757 62 ILE HD1 H 0.797 0.020 1 295 757 62 ILE N N 121.251 0.300 1 296 758 63 THR H H 8.140 0.020 1 297 758 63 THR HA H 4.264 0.020 1 298 758 63 THR HB H 4.065 0.020 1 299 758 63 THR HG2 H 1.105 0.020 1 300 758 63 THR N N 118.250 0.300 1 301 759 64 TYR H H 8.233 0.020 1 302 759 64 TYR HA H 4.528 0.020 1 303 759 64 TYR HB2 H 2.939 0.020 2 304 759 64 TYR HB3 H 2.939 0.020 2 305 759 64 TYR HD1 H 7.077 0.020 3 306 759 64 TYR HD2 H 7.077 0.020 3 307 759 64 TYR HE1 H 6.770 0.020 3 308 759 64 TYR HE2 H 6.770 0.020 3 309 759 64 TYR N N 123.728 0.300 1 310 760 65 ARG H H 8.226 0.020 1 311 760 65 ARG HA H 4.241 0.020 1 312 760 65 ARG HB2 H 1.802 0.020 2 313 760 65 ARG HB3 H 1.802 0.020 2 314 760 65 ARG HG2 H 1.592 0.020 2 315 760 65 ARG HG3 H 1.528 0.020 2 316 760 65 ARG HD2 H 3.126 0.020 2 317 760 65 ARG HD3 H 3.126 0.020 2 318 760 65 ARG N N 124.423 0.300 1 319 761 66 GLY H H 7.700 0.020 1 320 761 66 GLY HA2 H 3.882 0.020 2 321 761 66 GLY HA3 H 3.933 0.020 2 322 761 66 GLY N N 109.761 0.300 1 323 762 67 THR H H 7.666 0.020 1 324 762 67 THR HA H 4.249 0.020 1 325 762 67 THR HB H 4.156 0.020 1 326 762 67 THR HG2 H 1.136 0.020 1 327 762 67 THR N N 118.285 0.300 1 stop_ save_