data_17930 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; monophosphorylated (747pY) beta3 integrin cytoplasmic tail under membrane mimetic conditions ; _BMRB_accession_number 17930 _BMRB_flat_file_name bmr17930.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" 283 "13C chemical shifts" 212 "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 17931 'biphosphorylated (747pY, 759pY) beta3 integrin cytoplasmic tail under membrane mimetic conditions' 17932 'monophosphorylated (747pY) beta3 integrin cytoplasmic tail under aqueous 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' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _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 17931 biphosphorylated_beta3_integrin 100.00 67 98.51 98.51 2.92e-38 BMRB 17932 monophosphorylated_(747pY)_beta3_integrin 100.00 67 100.00 100.00 1.44e-39 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 Thu Sep 29 10:39:39 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 $entity 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 $entity '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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity 0.4 mM . . '[U-100% 13C; U-100% 15N]' DPC . mM 150 300 '[U-100% 2H]' DSS 1 mM . . 'natural abundance' 'sodium phosphate' 20 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_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_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-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # 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 C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0 internal 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 HNCACB' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '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 HA H 3.993 0.02 1 2 716 21 LYS HB2 H 1.747 0.02 2 3 716 21 LYS HB3 H 1.635 0.02 2 4 716 21 LYS HG2 H 1.425 0.02 2 5 716 21 LYS HG3 H 1.425 0.02 2 6 716 21 LYS HD2 H 1.661 0.02 2 7 716 21 LYS HD3 H 1.661 0.02 2 8 716 21 LYS HE2 H 2.952 0.02 2 9 716 21 LYS HE3 H 2.952 0.02 2 10 716 21 LYS H H 8.031 0.02 1 11 716 21 LYS C C 178.139 0.02 1 12 716 21 LYS CA C 57.794 0.02 1 13 716 21 LYS CB C 30.045 0.02 1 14 716 21 LYS CG C 25.056 0.02 1 15 716 21 LYS CD C 29.335 0.02 1 16 716 21 LYS CE C 38.525 0.02 1 17 716 21 LYS N N 119.767 0.02 1 18 717 22 LEU H H 7.838 0.02 1 19 717 22 LEU HA H 4.130 0.02 1 20 717 22 LEU HB2 H 1.673 0.02 2 21 717 22 LEU HB3 H 1.758 0.02 2 22 717 22 LEU HG H 1.660 0.02 1 23 717 22 LEU HD1 H 0.910 0.02 2 24 717 22 LEU HD2 H 0.819 0.02 2 25 717 22 LEU C C 177.845 0.02 1 26 717 22 LEU CA C 56.674 0.02 1 27 717 22 LEU CB C 41.924 0.02 1 28 717 22 LEU CG C 29.000 0.02 1 29 717 22 LEU CD1 C 24.690 0.02 2 30 717 22 LEU CD2 C 23.717 0.02 2 31 717 22 LEU N N 119.998 0.02 1 32 718 23 LEU H H 7.727 0.02 1 33 718 23 LEU HA H 4.057 0.02 1 34 718 23 LEU HB2 H 1.813 0.02 2 35 718 23 LEU HB3 H 1.813 0.02 2 36 718 23 LEU HG H 1.671 0.02 1 37 718 23 LEU HD1 H 0.870 0.02 2 38 718 23 LEU HD2 H 0.860 0.02 2 39 718 23 LEU C C 177.838 0.02 1 40 718 23 LEU CA C 56.943 0.02 1 41 718 23 LEU CB C 41.806 0.02 1 42 718 23 LEU CG C 27.185 0.02 1 43 718 23 LEU CD1 C 24.930 0.02 2 44 718 23 LEU CD2 C 24.274 0.02 2 45 718 23 LEU N N 118.244 0.02 1 46 719 24 ILE H H 7.738 0.02 1 47 719 24 ILE HA H 3.911 0.02 1 48 719 24 ILE HB H 1.896 0.02 1 49 719 24 ILE HG12 H 1.566 0.02 2 50 719 24 ILE HG13 H 1.195 0.02 2 51 719 24 ILE HG2 H 0.916 0.02 1 52 719 24 ILE HD1 H 0.743 0.02 1 53 719 24 ILE C C 176.887 0.02 1 54 719 24 ILE CA C 62.960 0.02 1 55 719 24 ILE CB C 38.219 0.02 1 56 719 24 ILE CG1 C 28.224 0.02 1 57 719 24 ILE CG2 C 17.685 0.02 1 58 719 24 ILE CD1 C 13.370 0.02 1 59 719 24 ILE N N 116.296 0.02 1 60 720 25 THR H H 7.803 0.02 1 61 720 25 THR HA H 4.161 0.02 1 62 720 25 THR HB H 4.300 0.02 1 63 720 25 THR HG2 H 1.195 0.02 1 64 720 25 THR C C 175.578 0.02 1 65 720 25 THR CA C 64.390 0.02 1 66 720 25 THR CB C 69.027 0.02 1 67 720 25 THR CG2 C 21.615 0.02 1 68 720 25 THR N N 114.599 0.02 1 69 721 26 ILE H H 7.786 0.02 1 70 721 26 ILE HA H 3.909 0.02 1 71 721 26 ILE HB H 1.945 0.02 1 72 721 26 ILE HG12 H 1.123 0.02 2 73 721 26 ILE HG13 H 1.526 0.02 2 74 721 26 ILE HG2 H 0.795 0.02 1 75 721 26 ILE HD1 H 0.816 0.02 1 76 721 26 ILE C C 176.119 0.02 1 77 721 26 ILE CA C 63.025 0.02 1 78 721 26 ILE CB C 38.134 0.02 1 79 721 26 ILE CG1 C 27.929 0.02 1 80 721 26 ILE CG2 C 17.597 0.02 1 81 721 26 ILE CD1 C 13.254 0.02 1 82 721 26 ILE N N 119.767 0.02 1 83 722 27 HIS H H 8.134 0.02 1 84 722 27 HIS HA H 4.615 0.02 1 85 722 27 HIS HB2 H 3.096 0.02 2 86 722 27 HIS HB3 H 3.267 0.02 2 87 722 27 HIS HD2 H 7.120 0.02 1 88 722 27 HIS CA C 57.344 0.02 1 89 722 27 HIS CB C 29.375 0.02 1 90 722 27 HIS CD2 C 120.340 0.02 1 91 722 27 HIS N N 118.437 0.02 1 92 723 28 ASP H H 8.025 0.02 1 93 723 28 ASP HA H 4.594 0.02 1 94 723 28 ASP HB2 H 2.697 0.02 2 95 723 28 ASP HB3 H 2.732 0.02 2 96 723 28 ASP C C 176.711 0.02 1 97 723 28 ASP CA C 54.176 0.02 1 98 723 28 ASP CB C 41.480 0.02 1 99 723 28 ASP N N 118.080 0.02 1 100 724 29 ARG H H 8.219 0.02 1 101 724 29 ARG HA H 4.204 0.02 1 102 724 29 ARG HB2 H 1.742 0.02 2 103 724 29 ARG HB3 H 1.656 0.02 2 104 724 29 ARG HD2 H 3.159 0.02 2 105 724 29 ARG HD3 H 3.159 0.02 2 106 724 29 ARG C C 177.662 0.02 1 107 724 29 ARG CA C 56.819 0.02 1 108 724 29 ARG CB C 32.703 0.02 1 109 724 29 ARG CD C 39.026 0.02 1 110 724 29 ARG N N 120.693 0.02 1 111 725 30 LYS H H 8.493 0.02 1 112 725 30 LYS HA H 4.140 0.02 1 113 725 30 LYS HB2 H 1.850 0.02 2 114 725 30 LYS HB3 H 1.850 0.02 2 115 725 30 LYS HG2 H 1.432 0.02 2 116 725 30 LYS HG3 H 1.432 0.02 2 117 725 30 LYS HE2 H 3.213 0.02 2 118 725 30 LYS HE3 H 3.213 0.02 2 119 725 30 LYS C C 178.127 0.02 1 120 725 30 LYS CA C 57.637 0.02 1 121 725 30 LYS CB C 32.190 0.02 1 122 725 30 LYS CG C 24.793 0.02 1 123 725 30 LYS CE C 42.918 0.02 1 124 725 30 LYS N N 121.792 0.02 1 125 726 31 GLU H H 8.716 0.02 1 126 726 31 GLU HA H 4.096 0.02 1 127 726 31 GLU HB2 H 1.902 0.02 2 128 726 31 GLU HB3 H 1.937 0.02 2 129 726 31 GLU HG2 H 2.238 0.02 2 130 726 31 GLU HG3 H 2.238 0.02 2 131 726 31 GLU C C 177.688 0.02 1 132 726 31 GLU CA C 58.406 0.02 1 133 726 31 GLU CB C 29.340 0.02 1 134 726 31 GLU CG C 36.199 0.02 1 135 726 31 GLU N N 119.285 0.02 1 136 727 32 PHE H H 7.906 0.02 1 137 727 32 PHE HA H 4.378 0.02 1 138 727 32 PHE HB2 H 3.153 0.02 2 139 727 32 PHE HB3 H 3.153 0.02 2 140 727 32 PHE HD1 H 7.176 0.02 3 141 727 32 PHE HD2 H 7.176 0.02 3 142 727 32 PHE HE1 H 7.215 0.02 3 143 727 32 PHE HE2 H 7.215 0.02 3 144 727 32 PHE C C 176.358 0.02 1 145 727 32 PHE CA C 59.332 0.02 1 146 727 32 PHE CB C 39.160 0.02 1 147 727 32 PHE CD1 C 131.605 0.02 3 148 727 32 PHE CD2 C 131.605 0.02 3 149 727 32 PHE CE1 C 131.660 0.02 3 150 727 32 PHE CE2 C 131.660 0.02 3 151 727 32 PHE N N 118.784 0.02 1 152 728 33 ALA H H 7.951 0.02 1 153 728 33 ALA HA H 4.158 0.02 1 154 728 33 ALA HB H 1.440 0.02 1 155 728 33 ALA C C 178.513 0.02 1 156 728 33 ALA CA C 54.083 0.02 1 157 728 33 ALA CB C 18.496 0.02 1 158 728 33 ALA N N 122.197 0.02 1 159 729 34 LYS H H 7.814 0.02 1 160 729 34 LYS HA H 4.096 0.02 1 161 729 34 LYS HB2 H 1.767 0.02 2 162 729 34 LYS HB3 H 1.767 0.02 2 163 729 34 LYS HG2 H 1.340 0.02 2 164 729 34 LYS HG3 H 1.340 0.02 2 165 729 34 LYS HD2 H 1.584 0.02 2 166 729 34 LYS HD3 H 1.584 0.02 2 167 729 34 LYS HE2 H 3.077 0.02 2 168 729 34 LYS HE3 H 3.077 0.02 2 169 729 34 LYS C C 177.562 0.02 1 170 729 34 LYS CA C 56.930 0.02 1 171 729 34 LYS CB C 30.515 0.02 1 172 729 34 LYS CG C 24.787 0.02 1 173 729 34 LYS CD C 27.056 0.02 1 174 729 34 LYS CE C 38.870 0.02 1 175 729 34 LYS N N 117.742 0.02 1 176 730 35 PHE H H 7.900 0.02 1 177 730 35 PHE HA H 4.379 0.02 1 178 730 35 PHE HB2 H 3.220 0.02 2 179 730 35 PHE HB3 H 3.106 0.02 2 180 730 35 PHE HD1 H 7.213 0.02 3 181 730 35 PHE HD2 H 7.213 0.02 3 182 730 35 PHE HE1 H 7.165 0.02 3 183 730 35 PHE HE2 H 7.165 0.02 3 184 730 35 PHE C C 176.706 0.02 1 185 730 35 PHE CA C 59.753 0.02 1 186 730 35 PHE CB C 39.010 0.02 1 187 730 35 PHE CD1 C 131.233 0.02 3 188 730 35 PHE CD2 C 131.233 0.02 3 189 730 35 PHE CE1 C 132.178 0.02 3 190 730 35 PHE CE2 C 132.178 0.02 3 191 730 35 PHE N N 119.960 0.02 1 192 731 36 GLU H H 8.174 0.02 1 193 731 36 GLU HA H 4.065 0.02 1 194 731 36 GLU HB2 H 1.989 0.02 2 195 731 36 GLU HB3 H 1.989 0.02 2 196 731 36 GLU HG2 H 2.307 0.02 2 197 731 36 GLU HG3 H 2.205 0.02 2 198 731 36 GLU C C 177.892 0.02 1 199 731 36 GLU CA C 57.825 0.02 1 200 731 36 GLU CB C 29.349 0.02 1 201 731 36 GLU CG C 36.187 0.02 1 202 731 36 GLU N N 119.516 0.02 1 203 732 37 GLU H H 8.145 0.02 1 204 732 37 GLU HA H 4.050 0.02 1 205 732 37 GLU HB2 H 2.043 0.02 2 206 732 37 GLU HB3 H 2.043 0.02 2 207 732 37 GLU HG2 H 2.213 0.02 2 208 732 37 GLU HG3 H 2.213 0.02 2 209 732 37 GLU C C 178.077 0.02 1 210 732 37 GLU CA C 58.307 0.02 1 211 732 37 GLU CB C 29.388 0.02 1 212 732 37 GLU CG C 35.693 0.02 1 213 732 37 GLU N N 120.577 0.02 1 214 733 38 GLU H H 8.152 0.02 1 215 733 38 GLU HA H 4.056 0.02 1 216 733 38 GLU HB2 H 2.028 0.02 2 217 733 38 GLU HB3 H 2.028 0.02 2 218 733 38 GLU HG2 H 2.295 0.02 2 219 733 38 GLU HG3 H 2.295 0.02 2 220 733 38 GLU C C 177.346 0.02 1 221 733 38 GLU CA C 58.298 0.02 1 222 733 38 GLU CB C 29.447 0.02 1 223 733 38 GLU CG C 35.870 0.02 1 224 733 38 GLU N N 119.573 0.02 1 225 734 39 ARG H H 8.008 0.02 1 226 734 39 ARG HA H 4.032 0.02 1 227 734 39 ARG HB2 H 1.851 0.02 2 228 734 39 ARG HB3 H 1.851 0.02 2 229 734 39 ARG HG2 H 1.477 0.02 2 230 734 39 ARG HG3 H 1.477 0.02 2 231 734 39 ARG HD2 H 3.130 0.02 2 232 734 39 ARG HD3 H 3.130 0.02 2 233 734 39 ARG C C 177.328 0.02 1 234 734 39 ARG CA C 58.397 0.02 1 235 734 39 ARG CB C 32.170 0.02 1 236 734 39 ARG CG C 27.053 0.02 1 237 734 39 ARG CD C 43.342 0.02 1 238 734 39 ARG N N 118.803 0.02 1 239 735 40 ALA H H 7.877 0.02 1 240 735 40 ALA HA H 4.135 0.02 1 241 735 40 ALA HB H 1.403 0.02 1 242 735 40 ALA C C 178.936 0.02 1 243 735 40 ALA CA C 53.546 0.02 1 244 735 40 ALA CB C 18.647 0.02 1 245 735 40 ALA N N 121.734 0.02 1 246 736 41 ARG H H 7.854 0.02 1 247 736 41 ARG HA H 4.110 0.02 1 248 736 41 ARG HB2 H 1.828 0.02 2 249 736 41 ARG HB3 H 1.828 0.02 2 250 736 41 ARG HG2 H 1.660 0.02 2 251 736 41 ARG HG3 H 1.660 0.02 2 252 736 41 ARG HD2 H 3.145 0.02 2 253 736 41 ARG HD3 H 3.145 0.02 2 254 736 41 ARG C C 176.675 0.02 1 255 736 41 ARG CA C 56.737 0.02 1 256 736 41 ARG CB C 30.573 0.02 1 257 736 41 ARG CG C 27.114 0.02 1 258 736 41 ARG CD C 42.796 0.02 1 259 736 41 ARG N N 118.070 0.02 1 260 737 42 ALA H H 7.809 0.02 1 261 737 42 ALA HA H 4.151 0.02 1 262 737 42 ALA HB H 1.255 0.02 1 263 737 42 ALA C C 177.676 0.02 1 264 737 42 ALA CA C 52.726 0.02 1 265 737 42 ALA CB C 18.791 0.02 1 266 737 42 ALA N N 122.582 0.02 1 267 738 43 LYS H H 7.854 0.02 1 268 738 43 LYS HA H 4.159 0.02 1 269 738 43 LYS HB2 H 1.676 0.02 2 270 738 43 LYS HB3 H 1.676 0.02 2 271 738 43 LYS HG2 H 1.279 0.02 2 272 738 43 LYS HG3 H 1.279 0.02 2 273 738 43 LYS HE2 H 3.144 0.02 2 274 738 43 LYS HE3 H 3.144 0.02 2 275 738 43 LYS C C 176.523 0.02 1 276 738 43 LYS CA C 56.468 0.02 1 277 738 43 LYS CB C 32.626 0.02 1 278 738 43 LYS CG C 24.501 0.02 1 279 738 43 LYS CE C 39.506 0.02 1 280 738 43 LYS N N 118.494 0.02 1 281 739 44 TRP H H 7.967 0.02 1 282 739 44 TRP HA H 4.599 0.02 1 283 739 44 TRP HB2 H 3.275 0.02 2 284 739 44 TRP HB3 H 3.174 0.02 2 285 739 44 TRP HD1 H 7.198 0.02 1 286 739 44 TRP HE1 H 10.304 0.02 1 287 739 44 TRP HE3 H 7.089 0.02 1 288 739 44 TRP HZ2 H 7.407 0.02 1 289 739 44 TRP HH2 H 7.089 0.02 1 290 739 44 TRP C C 175.937 0.02 1 291 739 44 TRP CA C 56.932 0.02 1 292 739 44 TRP CB C 29.522 0.02 1 293 739 44 TRP CD1 C 127.324 0.02 1 294 739 44 TRP CE3 C 123.074 0.02 1 295 739 44 TRP CZ2 C 114.279 0.02 1 296 739 44 TRP CH2 C 124.126 0.02 1 297 739 44 TRP N N 120.538 0.02 1 298 739 44 TRP NE1 N 129.663 0.02 1 299 740 45 ASP H H 8.219 0.02 1 300 740 45 ASP HA H 4.153 0.02 1 301 740 45 ASP HB2 H 2.624 0.02 2 302 740 45 ASP HB3 H 2.547 0.02 2 303 740 45 ASP C C 176.659 0.02 1 304 740 45 ASP CA C 54.127 0.02 1 305 740 45 ASP CB C 41.026 0.02 1 306 740 45 ASP N N 121.078 0.02 1 307 741 46 THR H H 7.946 0.02 1 308 741 46 THR HA H 4.221 0.02 1 309 741 46 THR HB H 4.193 0.02 1 310 741 46 THR HG2 H 1.145 0.02 1 311 741 46 THR C C 174.807 0.02 1 312 741 46 THR CA C 62.439 0.02 1 313 741 46 THR CB C 69.255 0.02 1 314 741 46 THR CG2 C 21.642 0.02 1 315 741 46 THR N N 113.655 0.02 1 316 742 47 ALA H H 8.116 0.02 1 317 742 47 ALA HA H 4.193 0.02 1 318 742 47 ALA HB H 1.335 0.02 1 319 742 47 ALA C C 177.516 0.02 1 320 742 47 ALA CA C 52.937 0.02 1 321 742 47 ALA CB C 18.974 0.02 1 322 742 47 ALA N N 124.530 0.02 1 323 743 48 ASN H H 8.048 0.02 1 324 743 48 ASN HA H 4.599 0.02 1 325 743 48 ASN HB2 H 2.619 0.02 2 326 743 48 ASN HB3 H 2.619 0.02 2 327 743 48 ASN HD21 H 7.582 0.02 2 328 743 48 ASN HD22 H 6.767 0.02 2 329 743 48 ASN C C 174.308 0.02 1 330 743 48 ASN CA C 52.868 0.02 1 331 743 48 ASN CB C 39.097 0.02 1 332 743 48 ASN N N 116.065 0.02 1 333 743 48 ASN ND2 N 113.147 0.02 1 334 744 49 ASN H H 8.031 0.02 1 335 744 49 ASN HA H 4.608 0.02 1 336 744 49 ASN HB2 H 2.814 0.02 2 337 744 49 ASN HB3 H 2.643 0.02 2 338 744 49 ASN HD21 H 7.693 0.02 2 339 744 49 ASN HD22 H 6.646 0.02 2 340 744 49 ASN CA C 50.940 0.02 1 341 744 49 ASN CB C 38.799 0.02 1 342 744 49 ASN N N 119.536 0.02 1 343 744 49 ASN ND2 N 112.353 0.02 1 344 745 50 PRO HA H 4.372 0.02 1 345 745 50 PRO HB2 H 1.856 0.02 2 346 745 50 PRO HB3 H 2.236 0.02 2 347 745 50 PRO HG2 H 1.973 0.02 2 348 745 50 PRO HG3 H 1.897 0.02 2 349 745 50 PRO HD2 H 3.665 0.02 2 350 745 50 PRO HD3 H 3.764 0.02 2 351 745 50 PRO C C 177.161 0.02 1 352 745 50 PRO CA C 63.583 0.02 1 353 745 50 PRO CB C 31.941 0.02 1 354 745 50 PRO CG C 27.086 0.02 1 355 745 50 PRO CD C 50.591 0.02 1 356 746 51 LEU H H 8.094 0.02 1 357 746 51 LEU HA H 4.197 0.02 1 358 746 51 LEU HB2 H 1.565 0.02 2 359 746 51 LEU HB3 H 1.455 0.02 2 360 746 51 LEU HG H 1.537 0.02 1 361 746 51 LEU HD1 H 0.798 0.02 1 362 746 51 LEU HD2 H 0.798 0.02 1 363 746 51 LEU C C 177.497 0.02 1 364 746 51 LEU CA C 55.716 0.02 1 365 746 51 LEU CB C 41.691 0.02 1 366 746 51 LEU CG C 26.938 0.02 1 367 746 51 LEU CD1 C 23.382 0.02 2 368 746 51 LEU N N 119.439 0.02 1 369 747 52 PTR C C 175.913 0.02 1 370 747 52 PTR CA C 57.935 0.02 1 371 747 52 PTR CB C 38.444 0.02 1 372 747 52 PTR CD1 C 132.986 0.02 3 373 747 52 PTR CD2 C 132.986 0.02 3 374 747 52 PTR CE1 C 118.110 0.02 3 375 747 52 PTR CE2 C 118.110 0.02 3 376 747 52 PTR H H 7.785 0.02 1 377 747 52 PTR HA H 4.452 0.02 1 378 747 52 PTR HB2 H 2.994 0.02 2 379 747 52 PTR HB3 H 3.098 0.02 2 380 747 52 PTR N N 119.034 0.02 1 381 747 52 PTR HD1 H 7.089 0.02 3 382 747 52 PTR HD2 H 7.089 0.02 3 383 747 52 PTR HE1 H 6.770 0.02 3 384 747 52 PTR HE2 H 6.770 0.02 3 385 748 53 LYS H H 7.849 0.02 1 386 748 53 LYS HA H 4.124 0.02 1 387 748 53 LYS HB2 H 1.738 0.02 2 388 748 53 LYS HB3 H 1.671 0.02 2 389 748 53 LYS HG2 H 1.297 0.02 2 390 748 53 LYS HG3 H 1.297 0.02 2 391 748 53 LYS HD2 H 1.594 0.02 2 392 748 53 LYS HD3 H 1.594 0.02 2 393 748 53 LYS C C 176.718 0.02 1 394 748 53 LYS CA C 56.448 0.02 1 395 748 53 LYS CB C 32.831 0.02 1 396 748 53 LYS CG C 24.553 0.02 1 397 748 53 LYS CD C 28.858 0.02 1 398 748 53 LYS N N 121.599 0.02 1 399 749 54 GLU H H 8.216 0.02 1 400 749 54 GLU HA H 4.206 0.02 1 401 749 54 GLU HB2 H 1.940 0.02 2 402 749 54 GLU HB3 H 2.041 0.02 2 403 749 54 GLU HG2 H 2.270 0.02 2 404 749 54 GLU HG3 H 2.270 0.02 2 405 749 54 GLU C C 176.842 0.02 1 406 749 54 GLU CA C 56.698 0.02 1 407 749 54 GLU CB C 29.905 0.02 1 408 749 54 GLU CG C 35.680 0.02 1 409 749 54 GLU N N 121.102 0.02 1 410 750 55 ALA H H 8.339 0.02 1 411 750 55 ALA HA H 4.275 0.02 1 412 750 55 ALA HB H 1.392 0.02 1 413 750 55 ALA C C 178.080 0.02 1 414 750 55 ALA CA C 53.212 0.02 1 415 750 55 ALA CB C 19.060 0.02 1 416 750 55 ALA N N 124.433 0.02 1 417 751 56 THR H H 8.008 0.02 1 418 751 56 THR HA H 4.225 0.02 1 419 751 56 THR HB H 4.213 0.02 1 420 751 56 THR HG2 H 1.125 0.02 1 421 751 56 THR C C 175.174 0.02 1 422 751 56 THR CA C 62.508 0.02 1 423 751 56 THR CB C 69.600 0.02 1 424 751 56 THR CG2 C 21.881 0.02 1 425 751 56 THR N N 111.881 0.02 1 426 752 57 SER H H 8.168 0.02 1 427 752 57 SER HA H 4.567 0.02 1 428 752 57 SER HB2 H 3.868 0.02 2 429 752 57 SER HB3 H 3.803 0.02 2 430 752 57 SER C C 174.988 0.02 1 431 752 57 SER CA C 58.856 0.02 1 432 752 57 SER CB C 63.705 0.02 1 433 752 57 SER N N 117.588 0.02 1 434 753 58 THR H H 8.105 0.02 1 435 753 58 THR HA H 4.126 0.02 1 436 753 58 THR HB H 4.034 0.02 1 437 753 58 THR HG2 H 1.020 0.02 1 438 753 58 THR C C 174.719 0.02 1 439 753 58 THR CA C 62.889 0.02 1 440 753 58 THR CB C 69.276 0.02 1 441 753 58 THR CG2 C 21.497 0.02 1 442 753 58 THR N N 116.798 0.02 1 443 754 59 PHE H H 8.213 0.02 1 444 754 59 PHE HA H 4.567 0.02 1 445 754 59 PHE HB2 H 3.015 0.02 2 446 754 59 PHE HB3 H 3.164 0.02 2 447 754 59 PHE HD1 H 7.211 0.02 3 448 754 59 PHE HD2 H 7.211 0.02 3 449 754 59 PHE HE1 H 7.214 0.02 3 450 754 59 PHE HE2 H 7.214 0.02 3 451 754 59 PHE C C 175.953 0.02 1 452 754 59 PHE CA C 58.289 0.02 1 453 754 59 PHE CB C 39.212 0.02 1 454 754 59 PHE CD1 C 131.470 0.02 3 455 754 59 PHE CD2 C 131.470 0.02 3 456 754 59 PHE CE1 C 132.127 0.02 3 457 754 59 PHE CE2 C 132.127 0.02 3 458 754 59 PHE N N 120.288 0.02 1 459 755 60 THR H H 7.871 0.02 1 460 755 60 THR HA H 4.159 0.02 1 461 755 60 THR HB H 4.166 0.02 1 462 755 60 THR HG2 H 1.154 0.02 1 463 755 60 THR C C 174.225 0.02 1 464 755 60 THR CA C 62.446 0.02 1 465 755 60 THR CB C 69.403 0.02 1 466 755 60 THR CG2 C 21.505 0.02 1 467 755 60 THR N N 113.153 0.02 1 468 756 61 ASN H H 8.213 0.02 1 469 756 61 ASN HA H 4.599 0.02 1 470 756 61 ASN HB2 H 2.734 0.02 2 471 756 61 ASN HB3 H 2.734 0.02 2 472 756 61 ASN HD21 H 6.822 0.02 2 473 756 61 ASN HD22 H 7.576 0.02 2 474 756 61 ASN C C 175.231 0.02 1 475 756 61 ASN CA C 53.625 0.02 1 476 756 61 ASN CB C 38.852 0.02 1 477 756 61 ASN N N 119.863 0.02 1 478 756 61 ASN ND2 N 112.382 0.02 1 479 757 62 ILE H H 7.860 0.02 1 480 757 62 ILE HA H 4.133 0.02 1 481 757 62 ILE HB H 1.874 0.02 1 482 757 62 ILE HG12 H 1.486 0.02 2 483 757 62 ILE HG13 H 1.158 0.02 2 484 757 62 ILE HG2 H 0.829 0.02 1 485 757 62 ILE HD1 H 0.805 0.02 1 486 757 62 ILE C C 175.709 0.02 1 487 757 62 ILE CA C 61.607 0.02 1 488 757 62 ILE CB C 38.445 0.02 1 489 757 62 ILE CG1 C 27.450 0.02 1 490 757 62 ILE CG2 C 17.560 0.02 1 491 757 62 ILE CD1 C 13.378 0.02 1 492 757 62 ILE N N 119.671 0.02 1 493 758 63 THR H H 7.929 0.02 1 494 758 63 THR HA H 4.276 0.02 1 495 758 63 THR HB H 4.100 0.02 1 496 758 63 THR HG2 H 1.066 0.02 1 497 758 63 THR C C 173.978 0.02 1 498 758 63 THR CA C 61.620 0.02 1 499 758 63 THR CB C 69.640 0.02 1 500 758 63 THR CG2 C 21.265 0.02 1 501 758 63 THR N N 115.737 0.02 1 502 759 64 TYR H H 8.048 0.02 1 503 759 64 TYR HA H 4.567 0.02 1 504 759 64 TYR HB2 H 2.954 0.02 2 505 759 64 TYR HB3 H 2.954 0.02 2 506 759 64 TYR HD1 H 7.064 0.02 3 507 759 64 TYR HD2 H 7.064 0.02 3 508 759 64 TYR HE1 H 6.771 0.02 3 509 759 64 TYR HE2 H 6.771 0.02 3 510 759 64 TYR C C 175.349 0.02 1 511 759 64 TYR CA C 57.894 0.02 1 512 759 64 TYR CB C 38.782 0.02 1 513 759 64 TYR CD1 C 132.992 0.02 3 514 759 64 TYR CD2 C 132.992 0.02 3 515 759 64 TYR CE1 C 118.143 0.02 3 516 759 64 TYR CE2 C 118.143 0.02 3 517 759 64 TYR N N 122.351 0.02 1 518 760 65 ARG H H 8.111 0.02 1 519 760 65 ARG HA H 4.266 0.02 1 520 760 65 ARG HB2 H 1.832 0.02 2 521 760 65 ARG HB3 H 1.674 0.02 2 522 760 65 ARG HG2 H 1.493 0.02 2 523 760 65 ARG HG3 H 1.493 0.02 2 524 760 65 ARG HD2 H 2.964 0.02 2 525 760 65 ARG HD3 H 2.922 0.02 2 526 760 65 ARG C C 176.141 0.02 1 527 760 65 ARG CA C 55.718 0.02 1 528 760 65 ARG CB C 30.828 0.02 1 529 760 65 ARG CG C 26.982 0.02 1 530 760 65 ARG CD C 41.888 0.02 1 531 760 65 ARG N N 122.717 0.02 1 532 761 66 GLY H H 7.786 0.02 1 533 761 66 GLY HA2 H 3.944 0.02 2 534 761 66 GLY HA3 H 3.892 0.02 2 535 761 66 GLY C C 173.235 0.02 1 536 761 66 GLY CA C 45.272 0.02 1 537 761 66 GLY N N 109.046 0.02 1 538 762 67 THR H H 7.569 0.02 1 539 762 67 THR HA H 4.160 0.02 1 540 762 67 THR HB H 4.174 0.02 1 541 762 67 THR HG2 H 1.065 0.02 1 542 762 67 THR CA C 62.990 0.02 1 543 762 67 THR CB C 70.564 0.02 1 544 762 67 THR CG2 C 21.434 0.02 1 545 762 67 THR N N 117.974 0.02 1 stop_ save_