data_17369 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Fyn SH2 bound form ; _BMRB_accession_number 17369 _BMRB_flat_file_name bmr17369.str _Entry_type original _Submission_date 2010-12-20 _Accession_date 2010-12-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'His tag 1-12. The SH2 domain from human p59fyn (residues149-248) corresponding to residues 13-112 in the construct.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Huculeci Radu I. . 2 Buts Lieven . . 3 Lenaerts Tom . . 4 'van Nuland' Nico A.J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 634 "13C chemical shifts" 472 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-12 update BMRB 'update entry citation' 2011-02-09 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17368 'MS2 (free form)' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N backbone and side-chain chemical shift assignment of the Fyn SH2 domain and its complex with a phosphotyrosine peptide.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21298565 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Huculeci Radu . . 2 Buts Lieven . . 3 Lenaerts Tom . . 4 'van Nuland' Nico A.J. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 5 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 181 _Page_last 184 _Year 2011 _Details . loop_ _Keyword 'SH2 domain' 'Macromolecular Complex' NMR Fyn 'Src kinase' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MS2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'FynSH2 correct' $FynSH2_correct 'phosphotyrosine peptide' $peptide stop_ _System_molecular_weight 13248.1101 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_FynSH2_correct _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FynSH2_correct _Molecular_mass 13248.1101 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; NHKVHHHHHHMEWYFGKLGR KDAERQLLSFGNPRGTFLIR ESETTKGAYSLSIRDWDDMK GDHVKHYKIRKLDNGGYYIT TRAQFETLQQLVQHYSERAA GLCCRLVVPCHK ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 HIS 3 LYS 4 VAL 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 MET 12 GLU 13 TRP 14 TYR 15 PHE 16 GLY 17 LYS 18 LEU 19 GLY 20 ARG 21 LYS 22 ASP 23 ALA 24 GLU 25 ARG 26 GLN 27 LEU 28 LEU 29 SER 30 PHE 31 GLY 32 ASN 33 PRO 34 ARG 35 GLY 36 THR 37 PHE 38 LEU 39 ILE 40 ARG 41 GLU 42 SER 43 GLU 44 THR 45 THR 46 LYS 47 GLY 48 ALA 49 TYR 50 SER 51 LEU 52 SER 53 ILE 54 ARG 55 ASP 56 TRP 57 ASP 58 ASP 59 MET 60 LYS 61 GLY 62 ASP 63 HIS 64 VAL 65 LYS 66 HIS 67 TYR 68 LYS 69 ILE 70 ARG 71 LYS 72 LEU 73 ASP 74 ASN 75 GLY 76 GLY 77 TYR 78 TYR 79 ILE 80 THR 81 THR 82 ARG 83 ALA 84 GLN 85 PHE 86 GLU 87 THR 88 LEU 89 GLN 90 GLN 91 LEU 92 VAL 93 GLN 94 HIS 95 TYR 96 SER 97 GLU 98 ARG 99 ALA 100 ALA 101 GLY 102 LEU 103 CYS 104 CYS 105 ARG 106 LEU 107 VAL 108 VAL 109 PRO 110 CYS 111 HIS 112 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 17368 FynSH2free_correct 100.00 112 100.00 100.00 1.55e-77 BMRB 25081 FynSH2_bound 91.96 112 100.00 100.00 1.08e-70 PDB 1AOT "Nmr Structure Of The Fyn Sh2 Domain Complexed With A Phosphotyrosyl Peptide, Minimized Average Structure" 90.18 106 97.03 97.03 2.09e-66 PDB 1AOU "Nmr Structure Of The Fyn Sh2 Domain Complexed With A Phosphotyrosyl Peptide, 22 Structures" 90.18 106 97.03 97.03 2.09e-66 PDB 1G83 "Crystal Structure Of Fyn Sh3-Sh2" 88.39 165 96.97 96.97 4.08e-64 PDB 2MQI "Human Fyn Sh2 Free State" 89.29 100 100.00 100.00 5.85e-68 PDB 2MRJ "Structure Of Fyn Protein Sh2 Bound" 89.29 100 100.00 100.00 5.85e-68 PDB 2MRK "Fyn Sh2 Domain In Complex With The Natural Inhibitory Phosphotyrosine Peptide" 89.29 100 100.00 100.00 5.85e-68 PDB 4U17 "Swapped Dimer Of The Human Fyn-sh2 Domain" 91.96 105 100.00 100.00 1.32e-70 DBJ BAE33766 "unnamed protein product [Mus musculus]" 90.18 537 100.00 100.00 6.36e-65 DBJ BAG70107 "protein-tyrosine kinase fyn isoform a [Homo sapiens]" 90.18 537 100.00 100.00 5.72e-65 DBJ BAG70240 "protein-tyrosine kinase fyn isoform a [Homo sapiens]" 90.18 537 100.00 100.00 5.72e-65 DBJ BAI46902 "FYN oncogene related to SRC, FGR, YES [synthetic construct]" 90.18 537 100.00 100.00 5.72e-65 EMBL CAA36435 "fyn [Xenopus laevis]" 90.18 537 99.01 100.00 1.87e-64 GB AAA36615 "src-like tyrosine kinase (put.); putative [Homo sapiens]" 90.18 537 99.01 100.00 1.77e-64 GB AAA49719 "c-fyn protein [Xenopus laevis]" 90.18 537 99.01 100.00 1.87e-64 GB AAA82942 "proto-oncogene FYN [Rattus norvegicus]" 90.18 537 100.00 100.00 6.50e-65 GB AAC08285 "c-syn protooncogene [Homo sapiens]" 90.18 537 100.00 100.00 5.72e-65 GB AAH32496 "FYN oncogene related to SRC, FGR, YES [Homo sapiens]" 75.89 482 100.00 100.00 1.39e-51 REF NP_001071440 "tyrosine-protein kinase Fyn [Bos taurus]" 90.18 537 100.00 100.00 7.22e-65 REF NP_001073675 "tyrosine-protein kinase Fyn [Sus scrofa]" 90.18 537 100.00 100.00 6.29e-65 REF NP_001079077 "tyrosine-protein kinase Fyn [Xenopus laevis]" 90.18 537 99.01 100.00 1.87e-64 REF NP_001080120 "proto-oncogene tyrosine-protein kinase fyn [Xenopus laevis]" 90.18 537 98.02 99.01 8.19e-64 REF NP_001116365 "tyrosine-protein kinase Fyn isoform a [Mus musculus]" 90.18 537 100.00 100.00 6.36e-65 SP A0JNB0 "RecName: Full=Tyrosine-protein kinase Fyn; AltName: Full=Proto-oncogene c-Fyn; AltName: Full=p59-Fyn" 90.18 537 100.00 100.00 7.22e-65 SP A1Y2K1 "RecName: Full=Tyrosine-protein kinase Fyn; AltName: Full=Proto-oncogene c-Fyn; AltName: Full=p59-Fyn" 90.18 537 100.00 100.00 6.29e-65 SP P06241 "RecName: Full=Tyrosine-protein kinase Fyn; AltName: Full=Proto-oncogene Syn; AltName: Full=Proto-oncogene c-Fyn; AltName: Full=" 90.18 537 100.00 100.00 5.72e-65 SP P13406 "RecName: Full=Tyrosine-protein kinase Fyn; AltName: Full=Proto-oncogene c-Fyn; AltName: Full=p59-Fyn" 90.18 537 99.01 100.00 1.87e-64 SP P39688 "RecName: Full=Tyrosine-protein kinase Fyn; AltName: Full=Proto-oncogene c-Fyn; AltName: Full=p59-Fyn" 90.18 537 100.00 100.00 6.36e-65 TPG DAA26259 "TPA: proto-oncogene tyrosine-protein kinase Fyn [Bos taurus]" 90.18 537 100.00 100.00 7.22e-65 stop_ save_ save_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common peptide _Molecular_mass . _Mol_thiol_state 'not present' _Details ; The phosphotyrosine peptide corresponds to residues 321-331 of hamster middle-T antigen. It was purchased from JPT Peptide Technologies GmbH, with 95% purity with sequence: Acetyl-EPQ-pY-EEIPIYL-NH2 ; _Residue_count 13 _Mol_residue_sequence XEPQXEEIPIYLX loop_ _Residue_seq_code _Residue_label 1 ACE 2 GLU 3 PRO 4 GLN 5 PTR 6 GLU 7 GLU 8 ILE 9 PRO 10 ILE 11 TYR 12 LEU 13 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'ACETYL GROUP' _BMRB_code . _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 12:48:52 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 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 DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ 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 Tue Jun 9 15:53:47 2009 ; 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_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'AMINO GROUP' _BMRB_code . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 15:24:50 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 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 HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FynSH2_correct Human 9606 Eukaryota Metazoa . . $peptide hamsters 10026 Eukaryota Metazoa . . 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 $FynSH2_correct 'recombinant technology' 'Escherichia coli' . . BL21(DE) pColdII $peptide 'obtained from a vendor' . . . . . 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 $FynSH2_correct 0.8 mM '[U-98% 13C; U-98% 15N]' $peptide 0.8 mM 'natural abundance' $peptide 93 mM 'natural abundance' $peptide 7 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.1 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task Assignment stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_DANGLE _Saveframe_category software _Name DANGLE _Version 1.1 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'Secondary Structure Prediction' stop_ _Details . save_ save_nmrPipe _Saveframe_category software _Name nmrPipe _Version any loop_ _Vendor _Address _Electronic_address Delaglio . . stop_ loop_ _Task 'Spectrum processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Varian NMR Systems' _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Varian NMR Systems' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC/HMQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label $sample_1 save_ save_CBcgcdceHE_(hbCBcgcdceHE)_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'CBcgcdceHE (hbCBcgcdceHE)' _Sample_label $sample_1 save_ save_CBcgcdHD_(hbCBcgcdHD)_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'CBcgcdHD (hbCBcgcdHD)' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC/HMQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.050 . M pH 6.500 . pH pressure 1.000 . atm temperature 298.150 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $entry_citation $entry_citation 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '2D 1H-13C HSQC/HMQC' 'CBcgcdceHE (hbCBcgcdceHE)' 'CBcgcdHD (hbCBcgcdHD)' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-15N HSQC/HMQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_condition_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'FynSH2 correct' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ASN HD21 H 6.938 0.005 1 2 1 1 ASN HD22 H 7.643 0.005 1 3 1 1 ASN ND2 N 113.126 0.012 1 4 3 3 LYS HA H 4.222 0.005 1 5 3 3 LYS HB2 H 1.670 0.005 1 6 3 3 LYS HB3 H 1.670 0.005 1 7 3 3 LYS HG2 H 1.281 0.005 1 8 3 3 LYS HG3 H 1.281 0.005 1 9 3 3 LYS HD2 H 1.627 0.005 1 10 3 3 LYS HD3 H 1.627 0.005 1 11 3 3 LYS HE2 H 2.946 0.005 1 12 3 3 LYS HE3 H 2.946 0.005 1 13 3 3 LYS C C 176.209 0.05 1 14 3 3 LYS CA C 56.366 0.014 1 15 3 3 LYS CB C 32.974 0.002 1 16 3 3 LYS CG C 24.722 0.051 1 17 3 3 LYS CD C 29.067 0.065 1 18 3 3 LYS CE C 42.066 0.028 1 19 4 4 VAL H H 8.091 0.004 1 20 4 4 VAL HA H 3.984 0.013 1 21 4 4 VAL HB H 1.923 0.005 1 22 4 4 VAL HG1 H 0.710 0.011 2 23 4 4 VAL HG2 H 0.815 0.011 2 24 4 4 VAL C C 175.613 0.05 1 25 4 4 VAL CA C 62.200 0.064 1 26 4 4 VAL CB C 32.940 0.027 1 27 4 4 VAL CG1 C 20.977 0.05 2 28 4 4 VAL CG2 C 20.592 0.05 2 29 4 4 VAL N N 121.509 0.055 1 30 5 5 HIS H H 8.400 0.011 1 31 5 5 HIS CA C 55.591 0.05 1 32 5 5 HIS CB C 30.634 0.05 1 33 5 5 HIS N N 123.438 0.026 1 34 10 10 HIS HA H 4.523 0.005 1 35 10 10 HIS HB2 H 2.535 0.005 2 36 10 10 HIS HB3 H 2.951 0.005 2 37 10 10 HIS HD2 H 6.891 0.005 1 38 10 10 HIS C C 175.111 0.05 1 39 10 10 HIS CA C 55.377 0.05 1 40 10 10 HIS CB C 29.853 0.047 1 41 11 11 MET H H 7.626 0.014 1 42 11 11 MET HA H 4.065 0.014 1 43 11 11 MET HB2 H 0.365 0.015 2 44 11 11 MET HB3 H 0.904 0.006 2 45 11 11 MET HG2 H 2.034 0.011 2 46 11 11 MET HG3 H 2.185 0.006 2 47 11 11 MET C C 178.127 0.05 1 48 11 11 MET CA C 54.080 0.067 1 49 11 11 MET CB C 31.396 0.02 1 50 11 11 MET CG C 32.701 0.002 1 51 11 11 MET N N 119.444 0.058 1 52 12 12 GLU H H 9.216 0.007 1 53 12 12 GLU HA H 3.881 0.009 1 54 12 12 GLU HB2 H 1.935 0.005 1 55 12 12 GLU HB3 H 1.935 0.005 1 56 12 12 GLU HG2 H 2.274 0.005 1 57 12 12 GLU HG3 H 2.274 0.005 1 58 12 12 GLU C C 175.621 0.05 1 59 12 12 GLU CA C 59.147 0.037 1 60 12 12 GLU CB C 29.429 0.05 1 61 12 12 GLU CG C 36.276 0.005 1 62 12 12 GLU N N 122.174 0.024 1 63 13 13 TRP H H 6.094 0.003 1 64 13 13 TRP HA H 4.615 0.005 1 65 13 13 TRP HB2 H 3.677 0.005 2 66 13 13 TRP HB3 H 2.687 0.005 2 67 13 13 TRP HD1 H 7.476 0.001 1 68 13 13 TRP HE1 H 10.983 0.007 1 69 13 13 TRP HE3 H 7.324 0.005 1 70 13 13 TRP HZ2 H 7.377 0.003 1 71 13 13 TRP HZ3 H 6.683 0.005 1 72 13 13 TRP HH2 H 6.775 0.005 1 73 13 13 TRP C C 175.121 0.05 1 74 13 13 TRP CA C 53.468 0.002 1 75 13 13 TRP CB C 31.317 0.038 1 76 13 13 TRP CD1 C 129.980 0.05 1 77 13 13 TRP CE3 C 122.155 0.05 1 78 13 13 TRP CZ2 C 114.847 0.05 1 79 13 13 TRP CZ3 C 121.084 0.05 1 80 13 13 TRP CH2 C 124.190 0.05 1 81 13 13 TRP N N 109.091 0.034 1 82 13 13 TRP NE1 N 133.234 0.05 1 83 14 14 TYR H H 7.675 0.003 1 84 14 14 TYR HA H 5.240 0.001 1 85 14 14 TYR HB2 H 2.470 0.005 2 86 14 14 TYR HB3 H 2.891 0.005 2 87 14 14 TYR HD1 H 7.006 0.004 3 88 14 14 TYR HD2 H 7.006 0.004 3 89 14 14 TYR HE1 H 6.790 0.004 3 90 14 14 TYR HE2 H 6.790 0.004 3 91 14 14 TYR C C 175.514 0.05 1 92 14 14 TYR CA C 58.852 0.029 1 93 14 14 TYR CB C 38.687 0.043 1 94 14 14 TYR CD1 C 133.455 0.05 3 95 14 14 TYR CD2 C 133.455 0.05 3 96 14 14 TYR CE1 C 118.344 0.05 3 97 14 14 TYR CE2 C 118.344 0.05 3 98 14 14 TYR N N 122.727 0.039 1 99 15 15 PHE H H 9.265 0.007 1 100 15 15 PHE HA H 4.415 0.005 1 101 15 15 PHE HB2 H 2.601 0.005 2 102 15 15 PHE HB3 H 3.266 0.005 2 103 15 15 PHE HD1 H 7.294 0.003 3 104 15 15 PHE HD2 H 7.294 0.003 3 105 15 15 PHE HE1 H 7.294 0.005 3 106 15 15 PHE HE2 H 7.294 0.005 3 107 15 15 PHE HZ H 7.001 0.005 1 108 15 15 PHE C C 175.567 0.05 1 109 15 15 PHE CA C 57.304 0.005 1 110 15 15 PHE CB C 40.170 0.028 1 111 15 15 PHE CD1 C 131.670 0.05 3 112 15 15 PHE CD2 C 131.670 0.05 3 113 15 15 PHE CE1 C 130.036 0.05 3 114 15 15 PHE CE2 C 130.036 0.05 3 115 15 15 PHE CZ C 131.012 0.05 1 116 15 15 PHE N N 128.739 0.029 1 117 16 16 GLY H H 5.503 0.008 1 118 16 16 GLY HA2 H 3.586 0.005 2 119 16 16 GLY HA3 H 3.816 0.005 2 120 16 16 GLY C C 173.961 0.05 1 121 16 16 GLY CA C 47.606 0.05 1 122 16 16 GLY N N 104.431 0.02 1 123 17 17 LYS H H 8.717 0.001 1 124 17 17 LYS HA H 4.200 0.004 1 125 17 17 LYS HB2 H 1.677 0.007 2 126 17 17 LYS HB3 H 1.915 0.011 2 127 17 17 LYS HG2 H 1.338 0.005 2 128 17 17 LYS HG3 H 1.421 0.011 2 129 17 17 LYS HD2 H 1.718 0.007 1 130 17 17 LYS HD3 H 1.718 0.007 1 131 17 17 LYS HE2 H 3.027 0.001 1 132 17 17 LYS HE3 H 3.027 0.001 1 133 17 17 LYS C C 174.473 0.05 1 134 17 17 LYS CA C 56.993 0.045 1 135 17 17 LYS CB C 31.140 0.035 1 136 17 17 LYS CG C 25.006 0.072 1 137 17 17 LYS CD C 29.410 0.048 1 138 17 17 LYS CE C 42.176 0.05 1 139 17 17 LYS N N 127.486 0.022 1 140 18 18 LEU H H 7.575 0.005 1 141 18 18 LEU HA H 4.395 0.004 1 142 18 18 LEU HB2 H 1.520 0.005 1 143 18 18 LEU HB3 H 1.520 0.005 1 144 18 18 LEU HG H 1.778 0.005 1 145 18 18 LEU HD1 H 1.040 0.005 2 146 18 18 LEU HD2 H 0.709 0.005 2 147 18 18 LEU C C 175.795 0.05 1 148 18 18 LEU CA C 54.815 0.014 1 149 18 18 LEU CB C 44.653 0.05 1 150 18 18 LEU CG C 26.470 0.016 1 151 18 18 LEU CD1 C 24.398 0.025 2 152 18 18 LEU CD2 C 27.338 0.051 2 153 18 18 LEU N N 129.025 0.031 1 154 19 19 GLY H H 9.101 0.006 1 155 19 19 GLY HA2 H 3.944 0.005 1 156 19 19 GLY HA3 H 3.944 0.005 1 157 19 19 GLY C C 173.105 0.05 1 158 19 19 GLY CA C 44.912 0.016 1 159 19 19 GLY N N 114.312 0.026 1 160 20 20 ARG H H 8.514 0.007 1 161 20 20 ARG HA H 3.441 0.005 1 162 20 20 ARG HB2 H 1.821 0.005 1 163 20 20 ARG HB3 H 1.821 0.005 1 164 20 20 ARG HD2 H 2.855 0.005 2 165 20 20 ARG HD3 H 2.942 0.005 2 166 20 20 ARG C C 177.931 0.05 1 167 20 20 ARG CA C 60.730 0.052 1 168 20 20 ARG CB C 31.211 0.05 1 169 20 20 ARG CD C 41.876 0.05 1 170 20 20 ARG N N 121.551 0.013 1 171 21 21 LYS H H 8.745 0.004 1 172 21 21 LYS HA H 3.953 0.012 1 173 21 21 LYS HB2 H 1.792 0.008 1 174 21 21 LYS HB3 H 1.792 0.008 1 175 21 21 LYS HG2 H 1.362 0.005 2 176 21 21 LYS HG3 H 1.482 0.005 2 177 21 21 LYS HD2 H 1.639 0.008 1 178 21 21 LYS HD3 H 1.639 0.008 1 179 21 21 LYS HE2 H 2.945 0.011 1 180 21 21 LYS HE3 H 2.945 0.011 1 181 21 21 LYS C C 179.841 0.05 1 182 21 21 LYS CA C 59.615 0.078 1 183 21 21 LYS CB C 31.296 0.019 1 184 21 21 LYS CG C 24.988 0.05 1 185 21 21 LYS CD C 28.746 0.05 1 186 21 21 LYS CE C 42.004 0.038 1 187 21 21 LYS N N 118.181 0.041 1 188 22 22 ASP H H 8.148 0.004 1 189 22 22 ASP HA H 4.434 0.005 1 190 22 22 ASP HB2 H 2.487 0.005 2 191 22 22 ASP HB3 H 2.641 0.005 2 192 22 22 ASP C C 178.565 0.05 1 193 22 22 ASP CA C 57.298 0.07 1 194 22 22 ASP CB C 40.747 0.031 1 195 22 22 ASP N N 120.435 0.025 1 196 23 23 ALA H H 8.531 0.004 1 197 23 23 ALA HA H 3.785 0.005 1 198 23 23 ALA HB H 1.384 0.005 1 199 23 23 ALA C C 179.244 0.05 1 200 23 23 ALA CA C 55.328 0.022 1 201 23 23 ALA CB C 18.365 0.05 1 202 23 23 ALA N N 122.413 0.012 1 203 24 24 GLU H H 8.328 0.002 1 204 24 24 GLU HA H 3.763 0.011 1 205 24 24 GLU HB2 H 1.993 0.005 2 206 24 24 GLU HB3 H 2.287 0.005 2 207 24 24 GLU HG2 H 3.024 0.01 2 208 24 24 GLU HG3 H 1.934 0.005 2 209 24 24 GLU C C 177.304 0.05 1 210 24 24 GLU CA C 60.690 0.052 1 211 24 24 GLU CB C 28.444 0.05 1 212 24 24 GLU CG C 37.237 0.052 1 213 24 24 GLU N N 116.048 0.025 1 214 25 25 ARG H H 7.779 0.005 1 215 25 25 ARG HA H 3.877 0.008 1 216 25 25 ARG HB2 H 1.933 0.005 1 217 25 25 ARG HB3 H 1.933 0.005 1 218 25 25 ARG HG2 H 1.609 0.005 2 219 25 25 ARG HG3 H 1.715 0.004 2 220 25 25 ARG HD2 H 3.199 0.002 1 221 25 25 ARG HD3 H 3.199 0.002 1 222 25 25 ARG C C 179.291 0.05 1 223 25 25 ARG CA C 59.386 0.069 1 224 25 25 ARG CB C 29.982 0.05 1 225 25 25 ARG CG C 27.481 0.004 1 226 25 25 ARG CD C 43.210 0.03 1 227 25 25 ARG N N 117.477 0.028 1 228 26 26 GLN H H 7.795 0.002 1 229 26 26 GLN HA H 3.867 0.005 1 230 26 26 GLN HB2 H 1.907 0.005 1 231 26 26 GLN HB3 H 1.907 0.005 1 232 26 26 GLN HG2 H 2.300 0.005 1 233 26 26 GLN HG3 H 2.300 0.005 1 234 26 26 GLN HE21 H 6.509 0.005 1 235 26 26 GLN HE22 H 6.984 0.005 1 236 26 26 GLN C C 179.553 0.05 1 237 26 26 GLN CA C 59.066 0.05 1 238 26 26 GLN CB C 28.541 0.05 1 239 26 26 GLN CG C 34.179 0.003 1 240 26 26 GLN N N 117.061 0.019 1 241 26 26 GLN NE2 N 109.805 0.002 1 242 27 27 LEU H H 8.267 0.004 1 243 27 27 LEU HA H 3.816 0.011 1 244 27 27 LEU HB2 H 0.901 0.006 2 245 27 27 LEU HB3 H 1.848 0.011 2 246 27 27 LEU HG H 1.547 0.002 1 247 27 27 LEU HD1 H 0.521 0.013 2 248 27 27 LEU HD2 H 0.512 0.014 2 249 27 27 LEU C C 179.465 0.05 1 250 27 27 LEU CA C 57.944 0.022 1 251 27 27 LEU CB C 43.327 0.076 1 252 27 27 LEU CD1 C 23.758 0.032 2 253 27 27 LEU CD2 C 27.476 0.034 2 254 27 27 LEU N N 119.552 0.022 1 255 28 28 LEU H H 8.091 0.005 1 256 28 28 LEU HA H 4.194 0.005 1 257 28 28 LEU HB2 H 1.767 0.005 2 258 28 28 LEU HB3 H 1.621 0.005 2 259 28 28 LEU HG H 1.528 0.005 1 260 28 28 LEU HD1 H 0.832 0.012 2 261 28 28 LEU HD2 H 0.543 0.015 2 262 28 28 LEU C C 175.693 0.05 1 263 28 28 LEU CA C 55.594 0.017 1 264 28 28 LEU CB C 39.868 0.049 1 265 28 28 LEU CG C 26.689 0.021 1 266 28 28 LEU CD1 C 25.333 0.026 2 267 28 28 LEU CD2 C 21.733 0.017 2 268 28 28 LEU N N 117.805 0.04 1 269 29 29 SER H H 7.047 0.009 1 270 29 29 SER HA H 4.425 0.005 1 271 29 29 SER HB2 H 3.782 0.005 1 272 29 29 SER HB3 H 3.782 0.005 1 273 29 29 SER C C 173.531 0.05 1 274 29 29 SER CA C 59.718 0.05 1 275 29 29 SER CB C 64.015 0.05 1 276 29 29 SER N N 116.312 0.02 1 277 30 30 PHE H H 8.547 0.005 1 278 30 30 PHE HA H 4.325 0.005 1 279 30 30 PHE HB2 H 2.917 0.005 1 280 30 30 PHE HB3 H 2.917 0.005 1 281 30 30 PHE HD1 H 7.231 0.002 3 282 30 30 PHE HD2 H 7.231 0.002 3 283 30 30 PHE HE1 H 7.345 0.002 3 284 30 30 PHE HE2 H 7.345 0.002 3 285 30 30 PHE HZ H 7.297 0.003 1 286 30 30 PHE C C 176.893 0.05 1 287 30 30 PHE CA C 59.979 0.05 1 288 30 30 PHE CB C 39.123 0.003 1 289 30 30 PHE CD1 C 131.696 0.05 3 290 30 30 PHE CD2 C 131.696 0.05 3 291 30 30 PHE CE1 C 131.638 0.05 3 292 30 30 PHE CE2 C 131.638 0.05 3 293 30 30 PHE CZ C 130.036 0.05 1 294 30 30 PHE N N 123.637 0.022 1 295 31 31 GLY H H 8.272 0.007 1 296 31 31 GLY HA2 H 3.965 0.005 2 297 31 31 GLY HA3 H 3.176 0.005 2 298 31 31 GLY C C 174.058 0.05 1 299 31 31 GLY CA C 44.792 0.014 1 300 31 31 GLY N N 113.779 0.04 1 301 32 32 ASN H H 6.959 0.005 1 302 32 32 ASN HA H 5.057 0.005 1 303 32 32 ASN HB2 H 3.001 0.005 2 304 32 32 ASN HB3 H 2.841 0.005 2 305 32 32 ASN HD21 H 6.958 0.005 1 306 32 32 ASN HD22 H 6.800 0.005 1 307 32 32 ASN CA C 50.285 0.05 1 308 32 32 ASN CB C 38.616 0.05 1 309 32 32 ASN N N 119.997 0.016 1 310 32 32 ASN ND2 N 113.099 0.001 1 311 33 33 PRO HA H 4.507 0.011 1 312 33 33 PRO HB2 H 2.164 0.002 2 313 33 33 PRO HB3 H 1.998 0.005 2 314 33 33 PRO HG2 H 1.599 0.005 2 315 33 33 PRO HG3 H 1.932 0.005 2 316 33 33 PRO HD2 H 3.893 0.001 2 317 33 33 PRO HD3 H 3.735 0.001 2 318 33 33 PRO C C 177.796 0.05 1 319 33 33 PRO CA C 61.673 0.047 1 320 33 33 PRO CB C 33.240 0.05 1 321 33 33 PRO CG C 26.972 0.05 1 322 33 33 PRO CD C 51.100 0.05 1 323 34 34 ARG H H 8.689 0.003 1 324 34 34 ARG HA H 3.806 0.009 1 325 34 34 ARG HB2 H 1.825 0.005 1 326 34 34 ARG HB3 H 1.825 0.005 1 327 34 34 ARG HG2 H 1.942 0.005 2 328 34 34 ARG HG3 H 1.837 0.005 2 329 34 34 ARG HD2 H 3.286 0.005 1 330 34 34 ARG HD3 H 3.286 0.005 1 331 34 34 ARG C C 176.998 0.05 1 332 34 34 ARG CA C 58.819 0.05 1 333 34 34 ARG CB C 29.974 0.005 1 334 34 34 ARG CG C 28.042 0.003 1 335 34 34 ARG CD C 44.199 0.05 1 336 34 34 ARG N N 123.174 0.036 1 337 35 35 GLY H H 9.538 0.006 1 338 35 35 GLY HA2 H 4.510 0.005 2 339 35 35 GLY HA3 H 3.336 0.005 2 340 35 35 GLY C C 176.042 0.05 1 341 35 35 GLY CA C 45.770 0.001 1 342 35 35 GLY N N 114.274 0.027 1 343 36 36 THR H H 7.821 0.004 1 344 36 36 THR HA H 5.306 0.008 1 345 36 36 THR HB H 3.723 0.01 1 346 36 36 THR HG2 H 1.095 0.015 1 347 36 36 THR C C 174.213 0.05 1 348 36 36 THR CA C 64.556 0.018 1 349 36 36 THR CB C 67.680 0.072 1 350 36 36 THR CG2 C 21.938 0.048 1 351 36 36 THR N N 120.908 0.018 1 352 37 37 PHE H H 8.337 0.004 1 353 37 37 PHE HA H 6.045 0.005 1 354 37 37 PHE HB2 H 2.688 0.005 2 355 37 37 PHE HB3 H 2.866 0.005 2 356 37 37 PHE HZ H 6.840 0.005 1 357 37 37 PHE C C 172.353 0.05 1 358 37 37 PHE CA C 55.292 0.05 1 359 37 37 PHE CB C 44.855 0.05 1 360 37 37 PHE CZ C 129.504 0.05 1 361 37 37 PHE N N 122.771 0.046 1 362 38 38 LEU H H 8.937 0.003 1 363 38 38 LEU HA H 4.726 0.005 1 364 38 38 LEU HB2 H 1.449 0.007 1 365 38 38 LEU HB3 H 1.449 0.007 1 366 38 38 LEU HG H 1.526 0.001 1 367 38 38 LEU HD1 H 0.611 0.012 2 368 38 38 LEU HD2 H -0.099 0.011 2 369 38 38 LEU C C 174.733 0.05 1 370 38 38 LEU CA C 54.668 0.011 1 371 38 38 LEU CB C 45.692 0.015 1 372 38 38 LEU CG C 25.062 0.016 1 373 38 38 LEU CD1 C 25.316 0.05 2 374 38 38 LEU CD2 C 26.407 0.002 2 375 38 38 LEU N N 114.352 0.012 1 376 39 39 ILE H H 9.322 0.007 1 377 39 39 ILE HA H 5.553 0.004 1 378 39 39 ILE HB H 2.130 0.005 1 379 39 39 ILE HG12 H 1.127 0.005 2 380 39 39 ILE HG13 H 1.728 0.013 2 381 39 39 ILE HG2 H 1.111 0.005 1 382 39 39 ILE HD1 H 0.466 0.01 1 383 39 39 ILE C C 172.591 0.05 1 384 39 39 ILE CA C 60.469 0.05 1 385 39 39 ILE CB C 40.087 0.05 1 386 39 39 ILE CG1 C 30.301 0.043 1 387 39 39 ILE CG2 C 18.392 0.018 1 388 39 39 ILE CD1 C 13.261 0.05 1 389 39 39 ILE N N 119.955 0.03 1 390 40 40 ARG H H 9.121 0.005 1 391 40 40 ARG HA H 5.141 0.007 1 392 40 40 ARG HB2 H 2.403 0.005 2 393 40 40 ARG HB3 H 1.293 0.005 2 394 40 40 ARG HD2 H 2.380 0.005 1 395 40 40 ARG HD3 H 2.380 0.005 1 396 40 40 ARG C C 175.432 0.05 1 397 40 40 ARG CA C 52.423 0.05 1 398 40 40 ARG CB C 34.437 0.05 1 399 40 40 ARG CG C 26.230 0.05 1 400 40 40 ARG CD C 43.430 0.06 1 401 40 40 ARG N N 124.177 0.041 1 402 41 41 GLU H H 8.835 0.006 1 403 41 41 GLU HA H 4.211 0.002 1 404 41 41 GLU HB2 H 1.762 0.005 1 405 41 41 GLU HB3 H 1.762 0.005 1 406 41 41 GLU HG2 H 2.428 0.005 1 407 41 41 GLU HG3 H 2.428 0.005 1 408 41 41 GLU C C 176.568 0.05 1 409 41 41 GLU CA C 58.370 0.005 1 410 41 41 GLU CB C 30.328 0.017 1 411 41 41 GLU CG C 36.892 0.054 1 412 41 41 GLU N N 121.812 0.049 1 413 42 42 SER H H 7.906 0.006 1 414 42 42 SER HA H 4.713 0.011 1 415 42 42 SER HB2 H 3.439 0.005 2 416 42 42 SER HB3 H 3.883 0.005 2 417 42 42 SER C C 176.538 0.05 1 418 42 42 SER CA C 57.201 0.002 1 419 42 42 SER CB C 63.813 0.05 1 420 42 42 SER N N 116.120 0.025 1 421 43 43 GLU H H 10.838 0.003 1 422 43 43 GLU HA H 4.185 0.005 1 423 43 43 GLU HB2 H 2.296 0.005 1 424 43 43 GLU HB3 H 2.296 0.005 1 425 43 43 GLU HG2 H 2.439 0.005 2 426 43 43 GLU HG3 H 2.329 0.005 2 427 43 43 GLU C C 178.416 0.05 1 428 43 43 GLU CA C 58.355 0.05 1 429 43 43 GLU CB C 30.885 0.05 1 430 43 43 GLU CG C 37.602 0.026 1 431 43 43 GLU N N 131.516 0.032 1 432 44 44 THR H H 8.270 0.008 1 433 44 44 THR HA H 4.184 0.005 1 434 44 44 THR HB H 4.184 0.005 1 435 44 44 THR HG2 H 1.270 0.005 1 436 44 44 THR C C 175.687 0.05 1 437 44 44 THR CA C 63.845 0.05 1 438 44 44 THR CB C 70.477 0.05 1 439 44 44 THR CG2 C 22.413 0.016 1 440 44 44 THR N N 110.854 0.039 1 441 45 45 THR H H 7.764 0.004 1 442 45 45 THR HA H 4.401 0.009 1 443 45 45 THR HB H 3.629 0.005 1 444 45 45 THR HG2 H 1.031 0.014 1 445 45 45 THR C C 173.082 0.05 1 446 45 45 THR CA C 61.310 0.064 1 447 45 45 THR CB C 70.139 0.05 1 448 45 45 THR CG2 C 21.930 0.062 1 449 45 45 THR N N 119.414 0.01 1 450 46 46 LYS H H 8.540 0.004 1 451 46 46 LYS HA H 4.124 0.011 1 452 46 46 LYS HB2 H 1.725 0.005 1 453 46 46 LYS HB3 H 1.725 0.005 1 454 46 46 LYS HG2 H 1.466 0.005 2 455 46 46 LYS HG3 H 1.395 0.01 2 456 46 46 LYS HD2 H 1.689 0.005 1 457 46 46 LYS HD3 H 1.689 0.005 1 458 46 46 LYS HE2 H 3.006 0.005 1 459 46 46 LYS HE3 H 3.006 0.005 1 460 46 46 LYS C C 178.204 0.05 1 461 46 46 LYS CA C 57.663 0.07 1 462 46 46 LYS CB C 31.661 0.009 1 463 46 46 LYS CG C 24.625 0.079 1 464 46 46 LYS CD C 28.913 0.003 1 465 46 46 LYS CE C 42.169 0.069 1 466 46 46 LYS N N 128.096 0.011 1 467 47 47 GLY H H 8.808 0.002 1 468 47 47 GLY HA2 H 3.640 0.005 2 469 47 47 GLY HA3 H 4.175 0.005 2 470 47 47 GLY C C 173.166 0.05 1 471 47 47 GLY CA C 45.516 0.05 1 472 47 47 GLY N N 114.114 0.017 1 473 48 48 ALA H H 7.555 0.002 1 474 48 48 ALA HA H 4.888 0.005 1 475 48 48 ALA HB H 1.388 0.005 1 476 48 48 ALA C C 176.070 0.05 1 477 48 48 ALA CA C 49.758 0.05 1 478 48 48 ALA CB C 20.104 0.05 1 479 48 48 ALA N N 121.219 0.007 1 480 49 49 TYR H H 8.942 0.003 1 481 49 49 TYR HA H 5.195 0.005 1 482 49 49 TYR HB2 H 3.195 0.005 2 483 49 49 TYR HB3 H 2.656 0.005 2 484 49 49 TYR HD1 H 6.963 0.004 3 485 49 49 TYR HD2 H 6.963 0.004 3 486 49 49 TYR HE1 H 7.157 0.002 3 487 49 49 TYR HE2 H 7.157 0.002 3 488 49 49 TYR C C 174.271 0.05 1 489 49 49 TYR CA C 57.030 0.05 1 490 49 49 TYR CB C 42.386 0.038 1 491 49 49 TYR CD1 C 132.374 0.05 3 492 49 49 TYR CD2 C 132.374 0.05 3 493 49 49 TYR CE1 C 118.725 0.05 3 494 49 49 TYR CE2 C 118.725 0.05 3 495 49 49 TYR N N 117.938 0.015 1 496 50 50 SER H H 9.782 0.006 1 497 50 50 SER HA H 5.638 0.005 1 498 50 50 SER HB2 H 3.892 0.005 1 499 50 50 SER HB3 H 3.892 0.005 1 500 50 50 SER C C 172.379 0.05 1 501 50 50 SER CA C 57.083 0.05 1 502 50 50 SER CB C 65.256 0.05 1 503 50 50 SER N N 117.248 0.011 1 504 51 51 LEU H H 9.708 0.003 1 505 51 51 LEU HA H 5.229 0.011 1 506 51 51 LEU HB2 H 1.970 0.005 2 507 51 51 LEU HB3 H 1.283 0.005 2 508 51 51 LEU HG H 1.495 0.005 1 509 51 51 LEU HD1 H 0.427 0.009 2 510 51 51 LEU HD2 H 0.729 0.015 2 511 51 51 LEU C C 174.895 0.05 1 512 51 51 LEU CA C 53.575 0.051 1 513 51 51 LEU CB C 44.017 0.05 1 514 51 51 LEU CG C 27.680 0.05 1 515 51 51 LEU CD1 C 27.254 0.004 2 516 51 51 LEU CD2 C 23.783 0.069 2 517 51 51 LEU N N 129.111 0.009 1 518 52 52 SER H H 9.126 0.004 1 519 52 52 SER HA H 5.328 0.005 1 520 52 52 SER HB2 H 3.398 0.005 1 521 52 52 SER HB3 H 3.398 0.005 1 522 52 52 SER C C 172.332 0.05 1 523 52 52 SER CA C 58.570 0.05 1 524 52 52 SER CB C 65.185 0.05 1 525 52 52 SER N N 125.746 0.036 1 526 53 53 ILE H H 9.055 0.006 1 527 53 53 ILE HA H 4.790 0.008 1 528 53 53 ILE HB H 1.412 0.008 1 529 53 53 ILE HG2 H 0.667 0.014 1 530 53 53 ILE HD1 H 0.722 0.012 1 531 53 53 ILE C C 174.371 0.05 1 532 53 53 ILE CA C 59.819 0.078 1 533 53 53 ILE CB C 44.055 0.025 1 534 53 53 ILE CG1 C 27.452 0.05 1 535 53 53 ILE CG2 C 16.871 0.022 1 536 53 53 ILE CD1 C 16.434 0.078 1 537 53 53 ILE N N 123.527 0.013 1 538 54 54 ARG H H 8.987 0.006 1 539 54 54 ARG HA H 4.390 0.004 1 540 54 54 ARG HB2 H 1.327 0.005 1 541 54 54 ARG HB3 H 1.327 0.005 1 542 54 54 ARG HG2 H 1.659 0.005 1 543 54 54 ARG HG3 H 1.659 0.005 1 544 54 54 ARG HD2 H 3.149 0.015 2 545 54 54 ARG HD3 H 2.833 0.009 2 546 54 54 ARG C C 172.700 0.05 1 547 54 54 ARG CA C 56.448 0.05 1 548 54 54 ARG CB C 31.730 0.017 1 549 54 54 ARG CG C 28.243 0.009 1 550 54 54 ARG CD C 43.946 0.073 1 551 54 54 ARG N N 127.175 0.03 1 552 55 55 ASP H H 9.140 0.003 1 553 55 55 ASP HA H 5.353 0.003 1 554 55 55 ASP HB2 H 1.781 0.005 2 555 55 55 ASP HB3 H 2.302 0.014 2 556 55 55 ASP C C 174.533 0.05 1 557 55 55 ASP CA C 51.879 0.05 1 558 55 55 ASP CB C 45.215 0.043 1 559 55 55 ASP N N 130.098 0.023 1 560 56 56 TRP H H 8.421 0.006 1 561 56 56 TRP HA H 4.901 0.005 1 562 56 56 TRP HB2 H 3.253 0.005 1 563 56 56 TRP HB3 H 3.253 0.005 1 564 56 56 TRP HD1 H 7.370 0.001 1 565 56 56 TRP HE1 H 10.267 0.001 1 566 56 56 TRP HE3 H 7.271 0.001 1 567 56 56 TRP HZ2 H 7.419 0.003 1 568 56 56 TRP HZ3 H 7.058 0.002 1 569 56 56 TRP HH2 H 7.188 0.007 1 570 56 56 TRP C C 174.963 0.05 1 571 56 56 TRP CA C 57.853 0.05 1 572 56 56 TRP CB C 33.072 0.014 1 573 56 56 TRP CD1 C 127.126 0.05 1 574 56 56 TRP CE3 C 120.246 0.05 1 575 56 56 TRP CZ2 C 114.580 0.05 1 576 56 56 TRP CZ3 C 122.007 0.05 1 577 56 56 TRP CH2 C 124.443 0.05 1 578 56 56 TRP N N 121.048 0.054 1 579 56 56 TRP NE1 N 130.432 0.05 1 580 57 57 ASP H H 6.707 0.004 1 581 57 57 ASP HA H 3.875 0.005 1 582 57 57 ASP HB2 H 2.765 0.005 2 583 57 57 ASP HB3 H 2.543 0.005 2 584 57 57 ASP C C 173.868 0.05 1 585 57 57 ASP CA C 53.573 0.05 1 586 57 57 ASP CB C 43.397 0.05 1 587 57 57 ASP N N 122.824 0.015 1 588 58 58 ASP H H 7.869 0.004 1 589 58 58 ASP HA H 3.860 0.005 1 590 58 58 ASP HB2 H 2.560 0.005 2 591 58 58 ASP HB3 H 2.669 0.005 2 592 58 58 ASP C C 176.287 0.05 1 593 58 58 ASP CA C 55.603 0.05 1 594 58 58 ASP CB C 40.679 0.05 1 595 58 58 ASP N N 115.328 0.007 1 596 59 59 MET H H 8.171 0.004 1 597 59 59 MET HA H 4.368 0.012 1 598 59 59 MET HB2 H 1.885 0.005 1 599 59 59 MET HB3 H 1.885 0.005 1 600 59 59 MET HG2 H 2.371 0.007 2 601 59 59 MET HG3 H 2.479 0.015 2 602 59 59 MET C C 177.635 0.05 1 603 59 59 MET CA C 56.777 0.056 1 604 59 59 MET CB C 33.574 0.05 1 605 59 59 MET CG C 32.182 0.046 1 606 59 59 MET N N 118.861 0.008 1 607 60 60 LYS H H 9.207 0.003 1 608 60 60 LYS HA H 4.053 0.003 1 609 60 60 LYS HB2 H 1.207 0.005 2 610 60 60 LYS HB3 H 1.095 0.005 2 611 60 60 LYS HG2 H 1.081 0.005 1 612 60 60 LYS HG3 H 1.081 0.005 1 613 60 60 LYS HD2 H 1.108 0.005 2 614 60 60 LYS HD3 H 0.946 0.005 2 615 60 60 LYS HE2 H 2.503 0.005 2 616 60 60 LYS HE3 H 2.291 0.005 2 617 60 60 LYS C C 177.435 0.05 1 618 60 60 LYS CA C 56.389 0.05 1 619 60 60 LYS CB C 33.576 0.05 1 620 60 60 LYS CG C 24.671 0.074 1 621 60 60 LYS CD C 28.692 0.029 1 622 60 60 LYS CE C 41.066 0.021 1 623 60 60 LYS N N 119.077 0.014 1 624 61 61 GLY H H 7.456 0.004 1 625 61 61 GLY HA2 H 3.260 0.005 2 626 61 61 GLY HA3 H 3.968 0.005 2 627 61 61 GLY C C 175.447 0.05 1 628 61 61 GLY CA C 45.197 0.05 1 629 61 61 GLY N N 108.827 0.027 1 630 62 62 ASP H H 8.846 0.003 1 631 62 62 ASP HA H 5.125 0.005 1 632 62 62 ASP HB2 H 2.726 0.005 2 633 62 62 ASP HB3 H 2.389 0.005 2 634 62 62 ASP C C 175.145 0.05 1 635 62 62 ASP CA C 55.542 0.05 1 636 62 62 ASP CB C 41.634 0.05 1 637 62 62 ASP N N 127.031 0.013 1 638 63 63 HIS H H 8.507 0.003 1 639 63 63 HIS HA H 4.735 0.005 1 640 63 63 HIS HB2 H 2.938 0.005 2 641 63 63 HIS HB3 H 3.144 0.005 2 642 63 63 HIS HD2 H 6.515 0.008 1 643 63 63 HIS C C 170.978 0.05 1 644 63 63 HIS CA C 55.845 0.05 1 645 63 63 HIS CB C 29.594 0.032 1 646 63 63 HIS CD2 C 127.928 0.05 1 647 63 63 HIS N N 119.956 0.012 1 648 64 64 VAL H H 8.675 0.002 1 649 64 64 VAL HA H 4.785 0.005 1 650 64 64 VAL HB H 1.634 0.014 1 651 64 64 VAL HG1 H 0.749 0.001 2 652 64 64 VAL HG2 H 0.168 0.011 2 653 64 64 VAL C C 174.931 0.05 1 654 64 64 VAL CA C 60.267 0.05 1 655 64 64 VAL CB C 34.685 0.059 1 656 64 64 VAL CG1 C 22.485 0.055 1 657 64 64 VAL CG2 C 22.485 0.055 1 658 64 64 VAL N N 119.910 0.027 1 659 65 65 LYS H H 8.615 0.007 1 660 65 65 LYS HA H 4.453 0.005 1 661 65 65 LYS HB2 H 1.450 0.005 2 662 65 65 LYS HB3 H 1.715 0.005 2 663 65 65 LYS C C 174.096 0.05 1 664 65 65 LYS CA C 55.234 0.05 1 665 65 65 LYS CB C 38.273 0.05 1 666 65 65 LYS N N 126.134 0.045 1 667 66 66 HIS H H 8.563 0.004 1 668 66 66 HIS HA H 5.718 0.005 1 669 66 66 HIS HD2 H 6.896 0.001 1 670 66 66 HIS HE1 H 7.931 0.002 1 671 66 66 HIS C C 174.103 0.05 1 672 66 66 HIS CA C 54.306 0.014 1 673 66 66 HIS CB C 34.404 0.003 1 674 66 66 HIS CE1 C 137.809 0.05 1 675 66 66 HIS N N 119.074 0.021 1 676 67 67 TYR H H 9.891 0.004 1 677 67 67 TYR HA H 5.001 0.005 1 678 67 67 TYR HB2 H 2.841 0.005 1 679 67 67 TYR HB3 H 2.841 0.005 1 680 67 67 TYR HD1 H 6.888 0.004 3 681 67 67 TYR HD2 H 6.888 0.004 3 682 67 67 TYR HE1 H 6.563 0.002 3 683 67 67 TYR HE2 H 6.563 0.002 3 684 67 67 TYR C C 175.037 0.05 1 685 67 67 TYR CA C 56.880 0.05 1 686 67 67 TYR CB C 41.763 0.011 1 687 67 67 TYR CD1 C 133.252 0.05 3 688 67 67 TYR CD2 C 133.252 0.05 3 689 67 67 TYR CE1 C 118.085 0.05 3 690 67 67 TYR CE2 C 118.085 0.05 3 691 67 67 TYR N N 121.815 0.025 1 692 68 68 LYS H H 9.723 0.001 1 693 68 68 LYS HA H 4.565 0.003 1 694 68 68 LYS HB2 H 1.462 0.005 2 695 68 68 LYS HB3 H 1.109 0.005 2 696 68 68 LYS HG2 H 0.881 0.015 1 697 68 68 LYS HG3 H 0.881 0.015 1 698 68 68 LYS HD2 H 1.186 0.004 1 699 68 68 LYS HD3 H 1.186 0.004 1 700 68 68 LYS HE2 H 1.909 0.014 2 701 68 68 LYS HE3 H 2.054 0.008 2 702 68 68 LYS C C 175.587 0.05 1 703 68 68 LYS CA C 56.604 0.046 1 704 68 68 LYS CB C 32.704 0.05 1 705 68 68 LYS CG C 24.739 0.053 1 706 68 68 LYS CD C 28.690 0.078 1 707 68 68 LYS CE C 40.794 0.015 1 708 68 68 LYS N N 125.057 0.015 1 709 69 69 ILE H H 9.105 0.008 1 710 69 69 ILE HA H 4.388 0.006 1 711 69 69 ILE HB H 1.773 0.005 1 712 69 69 ILE HG12 H 1.566 0.005 1 713 69 69 ILE HG13 H 1.566 0.005 1 714 69 69 ILE HG2 H 0.888 0.011 1 715 69 69 ILE HD1 H 0.754 0.001 1 716 69 69 ILE C C 175.331 0.05 1 717 69 69 ILE CA C 60.227 0.003 1 718 69 69 ILE CB C 39.395 0.05 1 719 69 69 ILE CG1 C 26.720 0.05 1 720 69 69 ILE CG2 C 18.529 0.071 1 721 69 69 ILE CD1 C 15.814 0.055 1 722 69 69 ILE N N 126.707 0.035 1 723 70 70 ARG H H 8.206 0.005 1 724 70 70 ARG HA H 4.594 0.004 1 725 70 70 ARG HB2 H 0.676 0.008 2 726 70 70 ARG HB3 H 1.550 0.005 2 727 70 70 ARG HG2 H 1.381 0.005 1 728 70 70 ARG HG3 H 1.381 0.005 1 729 70 70 ARG HD2 H 3.054 0.005 1 730 70 70 ARG HD3 H 3.054 0.005 1 731 70 70 ARG C C 173.627 0.05 1 732 70 70 ARG CA C 54.149 0.05 1 733 70 70 ARG CB C 33.163 0.034 1 734 70 70 ARG CG C 28.783 0.003 1 735 70 70 ARG CD C 43.487 0.044 1 736 70 70 ARG N N 126.509 0.031 1 737 71 71 LYS H H 8.431 0.009 1 738 71 71 LYS HA H 4.923 0.009 1 739 71 71 LYS HB2 H 1.490 0.011 2 740 71 71 LYS HB3 H 1.739 0.007 2 741 71 71 LYS HG2 H 1.171 0.005 1 742 71 71 LYS HG3 H 1.171 0.005 1 743 71 71 LYS HD2 H 1.370 0.005 1 744 71 71 LYS HD3 H 1.370 0.005 1 745 71 71 LYS HE2 H 2.807 0.005 2 746 71 71 LYS HE3 H 2.893 0.004 2 747 71 71 LYS C C 177.360 0.05 1 748 71 71 LYS CA C 54.180 0.026 1 749 71 71 LYS CB C 35.274 0.028 1 750 71 71 LYS CG C 24.526 0.05 1 751 71 71 LYS CD C 28.290 0.05 1 752 71 71 LYS CE C 42.772 0.074 1 753 71 71 LYS N N 119.319 0.028 1 754 72 72 LEU H H 8.620 0.004 1 755 72 72 LEU HA H 4.431 0.001 1 756 72 72 LEU HB2 H 1.490 0.005 1 757 72 72 LEU HB3 H 1.490 0.005 1 758 72 72 LEU HG H 1.661 0.005 1 759 72 72 LEU HD1 H 0.722 0.005 2 760 72 72 LEU HD2 H 0.756 0.005 2 761 72 72 LEU C C 178.275 0.05 1 762 72 72 LEU CA C 54.382 0.014 1 763 72 72 LEU CB C 43.068 0.015 1 764 72 72 LEU CG C 26.974 0.05 1 765 72 72 LEU CD1 C 24.998 0.007 2 766 72 72 LEU CD2 C 23.756 0.073 2 767 72 72 LEU N N 129.422 0.051 1 768 73 73 ASP H H 8.830 0.004 1 769 73 73 ASP HA H 4.282 0.005 1 770 73 73 ASP HB2 H 2.578 0.005 1 771 73 73 ASP HB3 H 2.578 0.005 1 772 73 73 ASP C C 176.951 0.05 1 773 73 73 ASP CA C 56.892 0.002 1 774 73 73 ASP CB C 40.178 0.045 1 775 73 73 ASP N N 124.546 0.017 1 776 74 74 ASN H H 8.331 0.003 1 777 74 74 ASN HA H 4.648 0.005 1 778 74 74 ASN HB2 H 2.854 0.005 1 779 74 74 ASN HB3 H 2.854 0.005 1 780 74 74 ASN HD21 H 7.519 0.005 1 781 74 74 ASN HD22 H 6.827 0.005 1 782 74 74 ASN C C 174.919 0.05 1 783 74 74 ASN CA C 52.941 0.05 1 784 74 74 ASN CB C 37.969 0.05 1 785 74 74 ASN N N 116.270 0.016 1 786 74 74 ASN ND2 N 112.375 0.001 1 787 75 75 GLY H H 7.507 0.001 1 788 75 75 GLY HA2 H 4.025 0.005 2 789 75 75 GLY HA3 H 3.886 0.005 2 790 75 75 GLY C C 172.999 0.05 1 791 75 75 GLY CA C 45.493 0.05 1 792 75 75 GLY N N 107.809 0.006 1 793 76 76 GLY H H 8.159 0.002 1 794 76 76 GLY HA2 H 4.325 0.005 2 795 76 76 GLY HA3 H 3.839 0.005 2 796 76 76 GLY C C 173.172 0.05 1 797 76 76 GLY CA C 44.412 0.015 1 798 76 76 GLY N N 109.557 0.009 1 799 77 77 TYR H H 9.320 0.003 1 800 77 77 TYR HA H 5.570 0.005 1 801 77 77 TYR HB2 H 2.751 0.005 1 802 77 77 TYR HB3 H 2.751 0.005 1 803 77 77 TYR HD1 H 6.857 0.003 3 804 77 77 TYR HD2 H 6.857 0.003 3 805 77 77 TYR HE1 H 6.932 0.005 3 806 77 77 TYR HE2 H 6.932 0.005 3 807 77 77 TYR C C 177.028 0.05 1 808 77 77 TYR CA C 57.650 0.05 1 809 77 77 TYR CB C 41.972 0.021 1 810 77 77 TYR CD1 C 133.087 0.05 3 811 77 77 TYR CD2 C 133.087 0.05 3 812 77 77 TYR CE1 C 118.192 0.05 3 813 77 77 TYR CE2 C 118.192 0.05 3 814 77 77 TYR N N 117.721 0.013 1 815 78 78 TYR H H 9.122 0.003 1 816 78 78 TYR HA H 5.222 0.005 1 817 78 78 TYR HB2 H 2.806 0.005 1 818 78 78 TYR HB3 H 2.806 0.005 1 819 78 78 TYR HD1 H 6.578 0.002 3 820 78 78 TYR HD2 H 6.578 0.002 3 821 78 78 TYR HE1 H 6.471 0.002 3 822 78 78 TYR HE2 H 6.471 0.002 3 823 78 78 TYR C C 172.446 0.05 1 824 78 78 TYR CA C 57.919 0.05 1 825 78 78 TYR CB C 41.215 0.036 1 826 78 78 TYR CD1 C 133.296 0.05 3 827 78 78 TYR CD2 C 133.296 0.05 3 828 78 78 TYR CE1 C 117.881 0.05 3 829 78 78 TYR CE2 C 117.881 0.05 3 830 78 78 TYR N N 116.161 0.021 1 831 79 79 ILE H H 9.765 0.002 1 832 79 79 ILE HA H 4.577 0.003 1 833 79 79 ILE HB H 1.632 0.009 1 834 79 79 ILE HG12 H 0.910 0.014 1 835 79 79 ILE HG13 H 0.910 0.014 1 836 79 79 ILE HG2 H 1.055 0.01 1 837 79 79 ILE HD1 H 0.350 0.006 1 838 79 79 ILE C C 177.448 0.05 1 839 79 79 ILE CA C 63.253 0.05 1 840 79 79 ILE CB C 40.275 0.05 1 841 79 79 ILE CG1 C 29.190 0.05 1 842 79 79 ILE CG2 C 18.234 0.01 1 843 79 79 ILE CD1 C 14.205 0.043 1 844 79 79 ILE N N 120.183 0.038 1 845 80 80 THR H H 8.927 0.011 1 846 80 80 THR HA H 5.262 0.005 1 847 80 80 THR HB H 4.332 0.006 1 848 80 80 THR HG2 H 1.464 0.001 1 849 80 80 THR C C 174.922 0.05 1 850 80 80 THR CA C 57.966 0.05 1 851 80 80 THR CB C 69.897 0.05 1 852 80 80 THR CG2 C 20.932 0.078 1 853 80 80 THR N N 115.440 0.033 1 854 81 81 THR H H 8.706 0.004 1 855 81 81 THR HA H 3.214 0.011 1 856 81 81 THR HB H 3.990 0.006 1 857 81 81 THR HG2 H 0.862 0.012 1 858 81 81 THR C C 175.312 0.05 1 859 81 81 THR CA C 65.034 0.05 1 860 81 81 THR CB C 68.423 0.05 1 861 81 81 THR CG2 C 21.979 0.04 1 862 81 81 THR N N 120.028 0.043 1 863 82 82 ARG H H 7.696 0.009 1 864 82 82 ARG HA H 4.091 0.009 1 865 82 82 ARG HB2 H 1.928 0.005 1 866 82 82 ARG HB3 H 1.928 0.005 1 867 82 82 ARG HG2 H 1.627 0.005 1 868 82 82 ARG HG3 H 1.627 0.005 1 869 82 82 ARG HD2 H 3.133 0.005 1 870 82 82 ARG HD3 H 3.133 0.005 1 871 82 82 ARG C C 175.282 0.05 1 872 82 82 ARG CA C 56.992 0.005 1 873 82 82 ARG CB C 30.257 0.035 1 874 82 82 ARG CG C 27.515 0.002 1 875 82 82 ARG CD C 42.980 0.05 1 876 82 82 ARG N N 117.818 0.024 1 877 83 83 ALA H H 7.936 0.004 1 878 83 83 ALA HA H 4.353 0.005 1 879 83 83 ALA HB H 1.099 0.005 1 880 83 83 ALA C C 172.494 0.05 1 881 83 83 ALA CA C 51.842 0.05 1 882 83 83 ALA CB C 19.568 0.05 1 883 83 83 ALA N N 125.045 0.018 1 884 84 84 GLN H H 7.822 0.002 1 885 84 84 GLN HA H 5.079 0.006 1 886 84 84 GLN HB2 H 1.711 0.008 2 887 84 84 GLN HB3 H 1.561 0.003 2 888 84 84 GLN HG2 H 1.861 0.005 2 889 84 84 GLN HG3 H 2.043 0.005 2 890 84 84 GLN HE21 H 6.510 0.005 1 891 84 84 GLN HE22 H 7.362 0.005 1 892 84 84 GLN C C 175.528 0.05 1 893 84 84 GLN CA C 53.370 0.044 1 894 84 84 GLN CB C 31.254 0.04 1 895 84 84 GLN CG C 33.221 0.05 1 896 84 84 GLN N N 120.207 0.028 1 897 84 84 GLN NE2 N 110.469 0.002 1 898 85 85 PHE H H 9.235 0.006 1 899 85 85 PHE HA H 4.873 0.005 1 900 85 85 PHE HB2 H 3.342 0.005 2 901 85 85 PHE HB3 H 2.608 0.005 2 902 85 85 PHE HD1 H 7.176 0.003 3 903 85 85 PHE HD2 H 7.176 0.003 3 904 85 85 PHE HE1 H 6.983 0.005 3 905 85 85 PHE HE2 H 6.983 0.005 3 906 85 85 PHE C C 175.811 0.05 1 907 85 85 PHE CA C 57.142 0.05 1 908 85 85 PHE CB C 44.117 0.008 1 909 85 85 PHE CD1 C 132.148 0.05 3 910 85 85 PHE CD2 C 132.148 0.05 3 911 85 85 PHE CE1 C 131.209 0.05 3 912 85 85 PHE CE2 C 131.209 0.05 3 913 85 85 PHE N N 118.228 0.02 1 914 86 86 GLU H H 9.094 0.003 1 915 86 86 GLU HA H 4.232 0.007 1 916 86 86 GLU HB2 H 2.268 0.005 1 917 86 86 GLU HB3 H 2.268 0.005 1 918 86 86 GLU HG2 H 2.468 0.005 2 919 86 86 GLU HG3 H 2.360 0.005 2 920 86 86 GLU C C 176.855 0.05 1 921 86 86 GLU CA C 59.574 0.059 1 922 86 86 GLU CB C 30.733 0.034 1 923 86 86 GLU CG C 36.936 0.05 1 924 86 86 GLU N N 121.968 0.014 1 925 87 87 THR H H 7.339 0.005 1 926 87 87 THR HA H 4.926 0.005 1 927 87 87 THR HB H 4.926 0.005 1 928 87 87 THR HG2 H 1.234 0.005 1 929 87 87 THR C C 174.621 0.05 1 930 87 87 THR CA C 58.349 0.05 1 931 87 87 THR CB C 73.105 0.05 1 932 87 87 THR CG2 C 21.839 0.05 1 933 87 87 THR N N 101.944 0.029 1 934 88 88 LEU H H 8.797 0.014 1 935 88 88 LEU HA H 3.611 0.005 1 936 88 88 LEU HB2 H 1.347 0.014 2 937 88 88 LEU HB3 H 0.982 0.014 2 938 88 88 LEU HG H 0.525 0.001 1 939 88 88 LEU HD1 H -0.223 0.01 2 940 88 88 LEU HD2 H 0.080 0.015 2 941 88 88 LEU C C 178.381 0.05 1 942 88 88 LEU CA C 57.119 0.049 1 943 88 88 LEU CB C 41.930 0.025 1 944 88 88 LEU CG C 26.323 0.009 1 945 88 88 LEU CD1 C 23.669 0.007 2 946 88 88 LEU CD2 C 23.459 0.01 2 947 88 88 LEU N N 121.569 0.018 1 948 89 89 GLN H H 8.991 0.002 1 949 89 89 GLN HA H 4.005 0.003 1 950 89 89 GLN HB2 H 2.308 0.005 2 951 89 89 GLN HB3 H 2.141 0.005 2 952 89 89 GLN HG2 H 2.627 0.005 2 953 89 89 GLN HG3 H 2.544 0.005 2 954 89 89 GLN HE21 H 7.037 0.005 1 955 89 89 GLN HE22 H 7.491 0.005 1 956 89 89 GLN C C 178.132 0.05 1 957 89 89 GLN CA C 59.927 0.05 1 958 89 89 GLN CB C 27.941 0.05 1 959 89 89 GLN CG C 33.856 0.079 1 960 89 89 GLN N N 118.516 0.045 1 961 89 89 GLN NE2 N 111.707 0.05 1 962 90 90 GLN H H 7.912 0.006 1 963 90 90 GLN HA H 3.952 0.005 1 964 90 90 GLN HB2 H 2.325 0.005 1 965 90 90 GLN HB3 H 2.325 0.005 1 966 90 90 GLN HG2 H 2.478 0.005 2 967 90 90 GLN HG3 H 2.571 0.005 2 968 90 90 GLN HE21 H 7.600 0.005 1 969 90 90 GLN HE22 H 7.224 0.005 1 970 90 90 GLN C C 177.960 0.05 1 971 90 90 GLN CA C 58.818 0.05 1 972 90 90 GLN CB C 29.533 0.021 1 973 90 90 GLN CG C 34.984 0.027 1 974 90 90 GLN N N 119.097 0.03 1 975 90 90 GLN NE2 N 112.070 0.004 1 976 91 91 LEU H H 7.020 0.003 1 977 91 91 LEU HA H 2.111 0.008 1 978 91 91 LEU HB2 H 1.752 0.007 2 979 91 91 LEU HB3 H 1.225 0.013 2 980 91 91 LEU HG H 1.462 0.014 1 981 91 91 LEU HD1 H 0.898 0.011 2 982 91 91 LEU HD2 H 0.489 0.011 2 983 91 91 LEU C C 177.322 0.05 1 984 91 91 LEU CA C 59.119 0.028 1 985 91 91 LEU CB C 41.681 0.068 1 986 91 91 LEU CG C 27.321 0.05 1 987 91 91 LEU CD1 C 27.927 0.061 2 988 91 91 LEU CD2 C 24.100 0.078 2 989 91 91 LEU N N 123.763 0.017 1 990 92 92 VAL H H 7.989 0.012 1 991 92 92 VAL HA H 2.771 0.014 1 992 92 92 VAL HB H 1.424 0.005 1 993 92 92 VAL HG1 H -0.475 0.013 2 994 92 92 VAL HG2 H 0.128 0.012 2 995 92 92 VAL C C 178.595 0.05 1 996 92 92 VAL CA C 66.376 0.023 1 997 92 92 VAL CB C 31.218 0.05 1 998 92 92 VAL CG1 C 22.789 0.079 2 999 92 92 VAL CG2 C 20.793 0.057 2 1000 92 92 VAL N N 119.718 0.029 1 1001 93 93 GLN H H 8.169 0.007 1 1002 93 93 GLN HA H 3.731 0.01 1 1003 93 93 GLN HB2 H 2.107 0.005 2 1004 93 93 GLN HB3 H 1.989 0.005 2 1005 93 93 GLN HG2 H 2.374 0.014 1 1006 93 93 GLN HG3 H 2.374 0.014 1 1007 93 93 GLN HE21 H 6.827 0.005 1 1008 93 93 GLN HE22 H 7.708 0.005 1 1009 93 93 GLN C C 178.316 0.05 1 1010 93 93 GLN CA C 59.111 0.001 1 1011 93 93 GLN CB C 28.137 0.05 1 1012 93 93 GLN CG C 33.651 0.02 1 1013 93 93 GLN N N 120.017 0.037 1 1014 93 93 GLN NE2 N 112.492 0.012 1 1015 94 94 HIS H H 7.628 0.003 1 1016 94 94 HIS HA H 3.981 0.005 1 1017 94 94 HIS HB2 H 2.809 0.005 2 1018 94 94 HIS HB3 H 2.599 0.005 2 1019 94 94 HIS HD2 H 5.113 0.001 1 1020 94 94 HIS C C 177.764 0.05 1 1021 94 94 HIS CA C 60.381 0.05 1 1022 94 94 HIS CB C 30.843 0.023 1 1023 94 94 HIS CD2 C 121.730 0.05 1 1024 94 94 HIS N N 118.921 0.03 1 1025 95 95 TYR H H 7.434 0.003 1 1026 95 95 TYR HA H 4.958 0.005 1 1027 95 95 TYR HB2 H 3.109 0.005 2 1028 95 95 TYR HB3 H 2.139 0.005 2 1029 95 95 TYR HD1 H 7.250 0.003 3 1030 95 95 TYR HD2 H 7.250 0.003 3 1031 95 95 TYR HE1 H 6.836 0.003 3 1032 95 95 TYR HE2 H 6.836 0.003 3 1033 95 95 TYR C C 175.363 0.05 1 1034 95 95 TYR CA C 60.182 0.05 1 1035 95 95 TYR CB C 37.567 0.025 1 1036 95 95 TYR CD1 C 134.443 0.05 3 1037 95 95 TYR CD2 C 134.443 0.05 3 1038 95 95 TYR CE1 C 117.593 0.05 3 1039 95 95 TYR CE2 C 117.593 0.05 3 1040 95 95 TYR N N 114.785 0.044 1 1041 96 96 SER H H 7.565 0.005 1 1042 96 96 SER HA H 4.877 0.005 1 1043 96 96 SER HB2 H 3.727 0.005 2 1044 96 96 SER HB3 H 3.909 0.005 2 1045 96 96 SER C C 175.207 0.05 1 1046 96 96 SER CA C 59.838 0.05 1 1047 96 96 SER CB C 63.188 0.05 1 1048 96 96 SER N N 113.929 0.021 1 1049 97 97 GLU H H 7.280 0.003 1 1050 97 97 GLU HA H 4.135 0.001 1 1051 97 97 GLU HB2 H 1.966 0.005 1 1052 97 97 GLU HB3 H 1.966 0.005 1 1053 97 97 GLU HG2 H 2.432 0.005 2 1054 97 97 GLU HG3 H 2.136 0.005 2 1055 97 97 GLU C C 176.824 0.05 1 1056 97 97 GLU CA C 57.695 0.05 1 1057 97 97 GLU CB C 30.494 0.05 1 1058 97 97 GLU CG C 36.218 0.032 1 1059 97 97 GLU N N 121.906 0.027 1 1060 98 98 ARG H H 7.491 0.006 1 1061 98 98 ARG HA H 4.251 0.008 1 1062 98 98 ARG HB2 H 1.806 0.001 2 1063 98 98 ARG HB3 H 1.526 0.008 2 1064 98 98 ARG HG2 H 1.236 0.005 2 1065 98 98 ARG HG3 H 1.380 0.005 2 1066 98 98 ARG HD2 H 2.967 0.014 1 1067 98 98 ARG HD3 H 2.967 0.014 1 1068 98 98 ARG C C 172.096 0.05 1 1069 98 98 ARG CA C 54.312 0.076 1 1070 98 98 ARG CB C 31.840 0.023 1 1071 98 98 ARG CG C 25.794 0.05 1 1072 98 98 ARG CD C 43.053 0.007 1 1073 98 98 ARG N N 115.553 0.016 1 1074 99 99 ALA H H 8.400 0.004 1 1075 99 99 ALA HA H 3.809 0.005 1 1076 99 99 ALA HB H 1.191 0.005 1 1077 99 99 ALA C C 178.102 0.05 1 1078 99 99 ALA CA C 55.295 0.019 1 1079 99 99 ALA CB C 17.970 0.05 1 1080 99 99 ALA N N 121.642 0.031 1 1081 100 100 ALA H H 8.281 0.002 1 1082 100 100 ALA HA H 3.893 0.005 1 1083 100 100 ALA HB H 1.284 0.005 1 1084 100 100 ALA C C 176.300 0.05 1 1085 100 100 ALA CA C 52.386 0.05 1 1086 100 100 ALA CB C 18.646 0.05 1 1087 100 100 ALA N N 114.208 0.029 1 1088 101 101 GLY H H 8.154 0.002 1 1089 101 101 GLY HA2 H 3.471 0.005 2 1090 101 101 GLY HA3 H 4.591 0.005 2 1091 101 101 GLY C C 175.903 0.05 1 1092 101 101 GLY CA C 45.421 0.05 1 1093 101 101 GLY N N 103.815 0.015 1 1094 102 102 LEU H H 8.031 0.003 1 1095 102 102 LEU HA H 3.900 0.002 1 1096 102 102 LEU HB2 H 1.768 0.005 2 1097 102 102 LEU HB3 H 1.143 0.005 2 1098 102 102 LEU HG H 1.370 0.005 1 1099 102 102 LEU HD1 H 0.018 0.01 2 1100 102 102 LEU HD2 H -0.330 0.012 2 1101 102 102 LEU C C 176.439 0.05 1 1102 102 102 LEU CA C 54.955 0.032 1 1103 102 102 LEU CB C 43.572 0.05 1 1104 102 102 LEU CG C 26.243 0.05 1 1105 102 102 LEU CD1 C 25.712 0.028 2 1106 102 102 LEU CD2 C 21.330 0.021 2 1107 102 102 LEU N N 120.344 0.014 1 1108 103 103 CYS H H 7.351 0.006 1 1109 103 103 CYS HA H 4.239 0.005 1 1110 103 103 CYS HB2 H 2.830 0.005 1 1111 103 103 CYS HB3 H 2.830 0.005 1 1112 103 103 CYS C C 173.186 0.05 1 1113 103 103 CYS CA C 58.283 0.05 1 1114 103 103 CYS CB C 28.566 0.05 1 1115 103 103 CYS N N 117.488 0.032 1 1116 104 104 CYS H H 7.307 0.003 1 1117 104 104 CYS HA H 4.412 0.005 1 1118 104 104 CYS HB2 H 3.153 0.005 2 1119 104 104 CYS HB3 H 2.944 0.005 2 1120 104 104 CYS C C 170.099 0.05 1 1121 104 104 CYS CA C 56.255 0.05 1 1122 104 104 CYS CB C 29.365 0.01 1 1123 104 104 CYS N N 115.060 0.017 1 1124 105 105 ARG H H 7.829 0.002 1 1125 105 105 ARG HA H 4.023 0.002 1 1126 105 105 ARG HB2 H 1.506 0.005 1 1127 105 105 ARG HB3 H 1.506 0.005 1 1128 105 105 ARG HG2 H 1.134 0.007 2 1129 105 105 ARG HG3 H 1.409 0.008 2 1130 105 105 ARG HD2 H 2.816 0.014 2 1131 105 105 ARG HD3 H 3.083 0.005 2 1132 105 105 ARG C C 174.758 0.05 1 1133 105 105 ARG CA C 56.023 0.05 1 1134 105 105 ARG CB C 31.371 0.05 1 1135 105 105 ARG CG C 27.440 0.04 1 1136 105 105 ARG CD C 43.564 0.036 1 1137 105 105 ARG N N 116.925 0.024 1 1138 106 106 LEU H H 7.737 0.005 1 1139 106 106 LEU HA H 3.853 0.01 1 1140 106 106 LEU HB2 H 0.007 0.005 2 1141 106 106 LEU HB3 H 1.105 0.005 2 1142 106 106 LEU HG H 1.034 0.005 1 1143 106 106 LEU HD1 H 0.099 0.009 2 1144 106 106 LEU HD2 H -0.164 0.014 2 1145 106 106 LEU C C 176.633 0.05 1 1146 106 106 LEU CA C 54.512 0.046 1 1147 106 106 LEU CB C 38.229 0.02 1 1148 106 106 LEU CG C 25.191 0.05 1 1149 106 106 LEU CD1 C 22.077 0.023 2 1150 106 106 LEU CD2 C 25.117 0.071 2 1151 106 106 LEU N N 119.854 0.015 1 1152 107 107 VAL H H 8.380 0.007 1 1153 107 107 VAL HA H 3.896 0.014 1 1154 107 107 VAL HB H 1.659 0.014 1 1155 107 107 VAL HG1 H 0.918 0.005 2 1156 107 107 VAL HG2 H 1.061 0.011 2 1157 107 107 VAL CA C 64.859 0.05 1 1158 107 107 VAL CB C 34.099 0.029 1 1159 107 107 VAL CG1 C 20.982 0.05 2 1160 107 107 VAL CG2 C 22.684 0.002 2 1161 107 107 VAL N N 123.949 0.027 1 1162 108 108 VAL H H 7.176 0.005 1 1163 108 108 VAL HA H 4.946 0.005 1 1164 108 108 VAL HB H 2.187 0.002 1 1165 108 108 VAL HG1 H 1.057 0.012 2 1166 108 108 VAL HG2 H 0.898 0.005 2 1167 108 108 VAL CA C 57.995 0.05 1 1168 108 108 VAL CB C 35.126 0.003 1 1169 108 108 VAL CG1 C 20.497 0.05 2 1170 108 108 VAL CG2 C 20.415 0.05 2 1171 108 108 VAL N N 115.601 0.05 1 1172 109 109 PRO HA H 3.835 0.008 1 1173 109 109 PRO HB2 H 1.747 0.014 1 1174 109 109 PRO HB3 H 1.747 0.014 1 1175 109 109 PRO HG2 H 2.143 0.012 2 1176 109 109 PRO HG3 H 2.235 0.005 2 1177 109 109 PRO HD2 H 3.696 0.005 1 1178 109 109 PRO HD3 H 3.696 0.005 1 1179 109 109 PRO C C 176.361 0.05 1 1180 109 109 PRO CA C 61.404 0.048 1 1181 109 109 PRO CB C 32.210 0.038 1 1182 109 109 PRO CG C 28.277 0.061 1 1183 110 110 CYS H H 8.277 0.006 1 1184 110 110 CYS HA H 3.751 0.005 1 1185 110 110 CYS HB2 H 2.518 0.005 1 1186 110 110 CYS HB3 H 2.518 0.005 1 1187 110 110 CYS C C 172.908 0.05 1 1188 110 110 CYS CA C 60.306 0.05 1 1189 110 110 CYS CB C 27.853 0.05 1 1190 110 110 CYS N N 123.502 0.054 1 1191 111 111 HIS H H 8.387 0.005 1 1192 111 111 HIS HA H 4.581 0.005 1 1193 111 111 HIS HB2 H 3.298 0.005 1 1194 111 111 HIS HB3 H 3.298 0.005 1 1195 111 111 HIS HD2 H 7.304 0.002 1 1196 111 111 HIS HE1 H 8.419 0.001 1 1197 111 111 HIS C C 174.423 0.05 1 1198 111 111 HIS CA C 56.494 0.01 1 1199 111 111 HIS CB C 29.332 0.039 1 1200 111 111 HIS CD2 C 120.609 0.05 1 1201 111 111 HIS CE1 C 136.855 0.05 1 1202 111 111 HIS N N 126.301 0.02 1 1203 112 112 LYS H H 8.297 0.002 1 1204 112 112 LYS HA H 4.133 0.002 1 1205 112 112 LYS HB2 H 1.772 0.005 2 1206 112 112 LYS HB3 H 1.587 0.005 2 1207 112 112 LYS HG2 H 1.262 0.005 2 1208 112 112 LYS HG3 H 1.119 0.005 2 1209 112 112 LYS HD2 H 1.354 0.005 1 1210 112 112 LYS HD3 H 1.354 0.005 1 1211 112 112 LYS HE2 H 2.393 0.005 2 1212 112 112 LYS HE3 H 2.513 0.005 2 1213 112 112 LYS CA C 58.237 0.05 1 1214 112 112 LYS CB C 33.605 0.022 1 1215 112 112 LYS CG C 25.675 0.005 1 1216 112 112 LYS CD C 29.241 0.05 1 1217 112 112 LYS CE C 42.205 0.05 1 1218 112 112 LYS N N 128.602 0.031 1 stop_ save_