data_17368 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Fyn SH2 free form ; _BMRB_accession_number 17368 _BMRB_flat_file_name bmr17368.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" 639 "13C chemical shifts" 480 "15N chemical shifts" 113 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 17369 'MS2 (bound 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 Fyn 'Macromolecular Complex' NMR 'SH2 domain' '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 'FynSH2free correct' $FynSH2free_correct 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_FynSH2free_correct _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FynSH2free_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 17369 FynSH2_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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FynSH2free_correct 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 $FynSH2free_correct 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE) pColdII 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 $FynSH2free_correct 0.8 mM '[U-98% 13C; U-98% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name 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 1 loop_ _Vendor _Address _Electronic_address Delaglio . . stop_ loop_ _Task Processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Varian NMR Systems' _Field_strength 600 _Details . save_ save_800MHz _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Varian NMR Systems' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC/HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_CBCAcoNH_({CA|Cca}coNH)_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'CBCAcoNH ({CA|Cca}coNH)' _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_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_CBcgcdceHE_(hbCBcgcdceHE)_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'CBcgcdceHE (hbCBcgcdceHE)' _Sample_label $sample_1 save_ save_CBcgcdHD_(hbCBcgcdHD)_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'CBcgcdHD (hbCBcgcdHD)' _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_2D_1H-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC/HMQC' '3D HNCO' 'CBCAcoNH ({CA|Cca}coNH)' '3D HNCACB' '3D HBHA(CO)NH' '2D 1H-13C HSQC/HMQC' '3D C(CO)NH' '3D HCCH-TOCSY' 'CBcgcdceHE (hbCBcgcdceHE)' 'CBcgcdHD (hbCBcgcdHD)' '3D 1H-15N NOESY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '3D 1H-13C NOESY' 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 'FynSH2free 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 6.935 0.005 1 2 1 1 ASN HD22 H 7.654 0.005 1 3 1 1 ASN ND2 N 113.061 0.01 1 4 3 3 LYS HA H 4.236 0.004 1 5 3 3 LYS HB2 H 1.667 0.005 1 6 3 3 LYS HB3 H 1.667 0.005 1 7 3 3 LYS HG2 H 1.276 0.005 1 8 3 3 LYS HG3 H 1.276 0.005 1 9 3 3 LYS HD2 H 1.635 0.005 1 10 3 3 LYS HD3 H 1.635 0.005 1 11 3 3 LYS HE2 H 2.951 0.005 1 12 3 3 LYS HE3 H 2.940 0.011 1 13 3 3 LYS C C 176.135 0.05 1 14 3 3 LYS CA C 56.332 0.017 1 15 3 3 LYS CB C 32.946 0.015 1 16 3 3 LYS CG C 24.584 0.046 1 17 3 3 LYS CD C 28.992 0.072 1 18 3 3 LYS CE C 42.067 0.01 1 19 4 4 VAL H H 8.080 0.006 1 20 4 4 VAL HA H 3.967 0.003 1 21 4 4 VAL HB H 1.883 0.005 1 22 4 4 VAL HG1 H 0.815 0.004 2 23 4 4 VAL HG2 H 0.715 0.005 2 24 4 4 VAL C C 175.574 0.05 1 25 4 4 VAL CA C 62.076 0.055 1 26 4 4 VAL CB C 32.833 0.055 1 27 4 4 VAL CG1 C 20.129 0.05 2 28 4 4 VAL CG2 C 20.774 0.055 2 29 4 4 VAL N N 121.490 0.039 1 30 5 5 HIS H H 8.381 0.005 1 31 5 5 HIS HA H 4.608 0.005 1 32 5 5 HIS HB2 H 3.062 0.005 2 33 5 5 HIS HB3 H 3.124 0.005 2 34 5 5 HIS HD2 H 7.049 0.005 1 35 5 5 HIS C C 174.955 0.05 1 36 5 5 HIS CA C 55.595 0.05 1 37 5 5 HIS CB C 30.595 0.099 1 38 5 5 HIS CD2 C 119.904 0.05 1 39 5 5 HIS N N 123.422 0.027 1 40 6 6 HIS H H 8.346 0.005 1 41 6 6 HIS CA C 55.364 0.05 1 42 6 6 HIS CB C 33.018 0.05 1 43 6 6 HIS N N 122.633 0.193 1 44 10 10 HIS HA H 4.539 0.005 1 45 10 10 HIS HB2 H 2.924 0.005 2 46 10 10 HIS HB3 H 3.083 0.005 2 47 10 10 HIS HD2 H 6.880 0.005 1 48 10 10 HIS C C 175.226 0.05 1 49 10 10 HIS CA C 55.555 0.016 1 50 10 10 HIS CB C 29.947 0.039 1 51 10 10 HIS CD2 C 119.411 0.05 1 52 11 11 MET H H 7.554 0.008 1 53 11 11 MET HA H 4.078 0.005 1 54 11 11 MET C C 178.302 0.05 1 55 11 11 MET CA C 53.962 0.006 1 56 11 11 MET CB C 31.337 0.021 1 57 11 11 MET N N 119.415 0.019 1 58 12 12 GLU H H 9.229 0.003 1 59 12 12 GLU HA H 3.895 0.005 1 60 12 12 GLU HB2 H 1.940 0.005 1 61 12 12 GLU HB3 H 1.940 0.005 1 62 12 12 GLU HG2 H 2.272 0.005 1 63 12 12 GLU HG3 H 2.271 0.005 1 64 12 12 GLU C C 175.659 0.05 1 65 12 12 GLU CA C 59.110 0.006 1 66 12 12 GLU CB C 29.334 0.029 1 67 12 12 GLU CG C 36.268 0.017 1 68 12 12 GLU N N 122.249 0.014 1 69 13 13 TRP H H 6.088 0.003 1 70 13 13 TRP HA H 4.626 0.005 1 71 13 13 TRP HB2 H 3.684 0.005 2 72 13 13 TRP HB3 H 2.698 0.005 2 73 13 13 TRP HD1 H 7.485 0.001 1 74 13 13 TRP HE1 H 11.005 0.001 1 75 13 13 TRP HE3 H 7.315 0.001 1 76 13 13 TRP HZ2 H 7.385 0.002 1 77 13 13 TRP HZ3 H 6.685 0.002 1 78 13 13 TRP HH2 H 6.797 0.002 1 79 13 13 TRP C C 175.162 0.05 1 80 13 13 TRP CA C 53.419 0.007 1 81 13 13 TRP CB C 31.367 0.031 1 82 13 13 TRP CD1 C 130.036 0.05 1 83 13 13 TRP CE3 C 122.182 0.05 1 84 13 13 TRP CZ2 C 114.860 0.05 1 85 13 13 TRP CZ3 C 121.141 0.05 1 86 13 13 TRP CH2 C 124.244 0.05 1 87 13 13 TRP N N 108.941 0.011 1 88 13 13 TRP NE1 N 133.261 0.05 1 89 14 14 TYR H H 7.687 0.002 1 90 14 14 TYR HA H 5.231 0.005 1 91 14 14 TYR HB2 H 2.495 0.005 2 92 14 14 TYR HB3 H 2.902 0.005 2 93 14 14 TYR HD1 H 6.997 0.005 3 94 14 14 TYR HD2 H 6.997 0.005 3 95 14 14 TYR HE1 H 6.778 0.005 3 96 14 14 TYR HE2 H 6.778 0.005 3 97 14 14 TYR C C 175.516 0.05 1 98 14 14 TYR CA C 58.908 0.024 1 99 14 14 TYR CB C 38.686 0.046 1 100 14 14 TYR CD1 C 133.404 0.05 3 101 14 14 TYR CD2 C 133.404 0.05 3 102 14 14 TYR CE1 C 118.365 0.05 3 103 14 14 TYR CE2 C 118.365 0.05 3 104 14 14 TYR N N 122.723 0.016 1 105 15 15 PHE H H 9.270 0.004 1 106 15 15 PHE HA H 4.411 0.005 1 107 15 15 PHE HB2 H 2.631 0.005 2 108 15 15 PHE HB3 H 3.238 0.005 2 109 15 15 PHE HD1 H 7.292 0.001 3 110 15 15 PHE HD2 H 7.292 0.001 3 111 15 15 PHE HE1 H 7.296 0.003 3 112 15 15 PHE HE2 H 7.296 0.003 3 113 15 15 PHE HZ H 6.987 0.005 1 114 15 15 PHE C C 175.523 0.05 1 115 15 15 PHE CA C 57.413 0.004 1 116 15 15 PHE CB C 40.166 0.031 1 117 15 15 PHE CD1 C 131.650 0.05 3 118 15 15 PHE CD2 C 131.650 0.05 3 119 15 15 PHE CE1 C 130.047 0.05 3 120 15 15 PHE CE2 C 130.047 0.05 3 121 15 15 PHE CZ C 131.130 0.05 1 122 15 15 PHE N N 128.953 0.019 1 123 16 16 GLY H H 5.494 0.002 1 124 16 16 GLY HA2 H 3.581 0.005 2 125 16 16 GLY HA3 H 3.821 0.005 2 126 16 16 GLY C C 173.843 0.05 1 127 16 16 GLY CA C 47.419 0.012 1 128 16 16 GLY N N 104.432 0.019 1 129 17 17 LYS H H 8.667 0.002 1 130 17 17 LYS HA H 4.252 0.008 1 131 17 17 LYS HB2 H 1.867 0.004 2 132 17 17 LYS HB3 H 1.678 0.005 2 133 17 17 LYS HG2 H 1.287 0.001 2 134 17 17 LYS HG3 H 1.414 0.005 2 135 17 17 LYS HD2 H 1.685 0.005 1 136 17 17 LYS HD3 H 1.685 0.005 1 137 17 17 LYS HE2 H 3.035 0.005 1 138 17 17 LYS HE3 H 3.035 0.005 1 139 17 17 LYS C C 174.550 0.05 1 140 17 17 LYS CA C 56.979 0.055 1 141 17 17 LYS CB C 31.207 0.022 1 142 17 17 LYS CG C 24.903 0.05 1 143 17 17 LYS CD C 29.491 0.076 1 144 17 17 LYS CE C 42.272 0.052 1 145 17 17 LYS N N 127.180 0.01 1 146 18 18 LEU H H 7.608 0.004 1 147 18 18 LEU HA H 4.409 0.003 1 148 18 18 LEU HB2 H 1.500 0.005 1 149 18 18 LEU HB3 H 1.500 0.005 1 150 18 18 LEU HG H 1.752 0.004 1 151 18 18 LEU HD1 H 0.697 0.005 2 152 18 18 LEU HD2 H 1.044 0.003 2 153 18 18 LEU C C 175.578 0.05 1 154 18 18 LEU CA C 54.804 0.072 1 155 18 18 LEU CB C 44.670 0.022 1 156 18 18 LEU CG C 26.318 0.05 1 157 18 18 LEU CD1 C 27.294 0.043 2 158 18 18 LEU CD2 C 24.178 0.063 2 159 18 18 LEU N N 129.143 0.016 1 160 19 19 GLY H H 9.069 0.003 1 161 19 19 GLY HA2 H 3.932 0.005 2 162 19 19 GLY HA3 H 3.989 0.005 2 163 19 19 GLY C C 173.455 0.05 1 164 19 19 GLY CA C 44.914 0.019 1 165 19 19 GLY N N 114.272 0.008 1 166 20 20 ARG H H 8.595 0.003 1 167 20 20 ARG HA H 3.414 0.008 1 168 20 20 ARG HB2 H 1.812 0.005 2 169 20 20 ARG HB3 H 1.586 0.005 2 170 20 20 ARG HG2 H 1.033 0.005 2 171 20 20 ARG HG3 H 0.502 0.003 2 172 20 20 ARG HD2 H 2.895 0.005 1 173 20 20 ARG HD3 H 2.895 0.005 1 174 20 20 ARG C C 178.148 0.05 1 175 20 20 ARG CA C 60.616 0.066 1 176 20 20 ARG CB C 31.188 0.011 1 177 20 20 ARG CG C 27.510 0.05 1 178 20 20 ARG CD C 43.104 0.049 1 179 20 20 ARG N N 122.092 0.015 1 180 21 21 LYS H H 8.592 0.003 1 181 21 21 LYS HA H 3.964 0.006 1 182 21 21 LYS HB2 H 1.784 0.005 1 183 21 21 LYS HB3 H 1.784 0.005 1 184 21 21 LYS HG2 H 1.381 0.002 2 185 21 21 LYS HG3 H 1.486 0.001 2 186 21 21 LYS HD2 H 1.658 0.005 1 187 21 21 LYS HD3 H 1.652 0.005 1 188 21 21 LYS HE2 H 2.949 0.005 1 189 21 21 LYS HE3 H 2.949 0.005 1 190 21 21 LYS C C 179.787 0.05 1 191 21 21 LYS CA C 59.334 0.029 1 192 21 21 LYS CB C 31.344 0.017 1 193 21 21 LYS CG C 25.040 0.034 1 194 21 21 LYS CD C 28.720 0.05 1 195 21 21 LYS CE C 42.014 0.05 1 196 21 21 LYS N N 117.499 0.017 1 197 22 22 ASP H H 8.056 0.003 1 198 22 22 ASP HA H 4.427 0.005 1 199 22 22 ASP HB2 H 2.647 0.005 2 200 22 22 ASP HB3 H 2.507 0.005 2 201 22 22 ASP C C 178.651 0.05 1 202 22 22 ASP CA C 57.227 0.002 1 203 22 22 ASP CB C 40.630 0.011 1 204 22 22 ASP N N 120.576 0.018 1 205 23 23 ALA H H 8.569 0.002 1 206 23 23 ALA HA H 3.788 0.005 1 207 23 23 ALA HB H 1.374 0.005 1 208 23 23 ALA C C 179.222 0.05 1 209 23 23 ALA CA C 55.340 0.014 1 210 23 23 ALA CB C 18.308 0.034 1 211 23 23 ALA N N 122.455 0.017 1 212 24 24 GLU H H 8.149 0.003 1 213 24 24 GLU HA H 3.786 0.002 1 214 24 24 GLU HB2 H 2.302 0.005 2 215 24 24 GLU HB3 H 2.023 0.005 2 216 24 24 GLU HG2 H 2.001 0.005 2 217 24 24 GLU HG3 H 3.037 0.005 2 218 24 24 GLU C C 177.259 0.05 1 219 24 24 GLU CA C 60.462 0.021 1 220 24 24 GLU CB C 28.349 0.025 1 221 24 24 GLU CG C 36.861 0.072 1 222 24 24 GLU N N 116.019 0.007 1 223 25 25 ARG H H 7.783 0.003 1 224 25 25 ARG HA H 3.885 0.002 1 225 25 25 ARG HB2 H 1.936 0.005 1 226 25 25 ARG HB3 H 1.933 0.003 1 227 25 25 ARG HG2 H 1.575 0.002 2 228 25 25 ARG HG3 H 1.724 0.005 2 229 25 25 ARG HD2 H 3.230 0.007 1 230 25 25 ARG HD3 H 3.230 0.007 1 231 25 25 ARG C C 179.277 0.05 1 232 25 25 ARG CA C 59.375 0.074 1 233 25 25 ARG CB C 29.951 0.015 1 234 25 25 ARG CG C 27.497 0.026 1 235 25 25 ARG CD C 43.242 0.05 1 236 25 25 ARG N N 117.433 0.03 1 237 26 26 GLN H H 7.795 0.003 1 238 26 26 GLN HA H 3.881 0.005 1 239 26 26 GLN HB2 H 1.925 0.006 1 240 26 26 GLN HB3 H 1.925 0.006 1 241 26 26 GLN HG2 H 2.251 0.005 2 242 26 26 GLN HG3 H 2.333 0.005 2 243 26 26 GLN HE21 H 6.546 0.005 1 244 26 26 GLN HE22 H 7.009 0.005 1 245 26 26 GLN C C 179.493 0.05 1 246 26 26 GLN CA C 58.991 0.026 1 247 26 26 GLN CB C 28.507 0.051 1 248 26 26 GLN CG C 34.119 0.05 1 249 26 26 GLN N N 117.067 0.034 1 250 26 26 GLN NE2 N 110.009 0.004 1 251 27 27 LEU H H 8.223 0.004 1 252 27 27 LEU HA H 3.830 0.001 1 253 27 27 LEU HB2 H 1.858 0.005 2 254 27 27 LEU HB3 H 0.910 0.005 2 255 27 27 LEU HG H 1.546 0.005 1 256 27 27 LEU HD1 H 0.516 0.004 2 257 27 27 LEU HD2 H 0.507 0.006 2 258 27 27 LEU C C 179.451 0.05 1 259 27 27 LEU CA C 57.903 0.029 1 260 27 27 LEU CB C 43.299 0.056 1 261 27 27 LEU CD1 C 23.698 0.045 2 262 27 27 LEU CD2 C 27.495 0.036 2 263 27 27 LEU N N 119.368 0.028 1 264 28 28 LEU H H 8.095 0.005 1 265 28 28 LEU HA H 4.213 0.005 1 266 28 28 LEU HB2 H 1.630 0.005 2 267 28 28 LEU HB3 H 1.773 0.005 2 268 28 28 LEU HG H 1.526 0.002 1 269 28 28 LEU HD1 H 0.837 0.005 2 270 28 28 LEU HD2 H 0.554 0.004 2 271 28 28 LEU C C 175.738 0.05 1 272 28 28 LEU CA C 55.586 0.011 1 273 28 28 LEU CB C 39.946 0.037 1 274 28 28 LEU CG C 26.407 0.05 1 275 28 28 LEU CD1 C 25.222 0.072 2 276 28 28 LEU CD2 C 21.569 0.063 2 277 28 28 LEU N N 117.851 0.021 1 278 29 29 SER H H 7.049 0.004 1 279 29 29 SER HA H 4.294 0.005 1 280 29 29 SER HB2 H 3.855 0.005 1 281 29 29 SER HB3 H 3.855 0.005 1 282 29 29 SER C C 173.553 0.05 1 283 29 29 SER CA C 59.702 0.05 1 284 29 29 SER CB C 63.985 0.05 1 285 29 29 SER N N 116.280 0.016 1 286 30 30 PHE H H 8.536 0.004 1 287 30 30 PHE HA H 4.331 0.005 1 288 30 30 PHE HB2 H 3.192 0.005 2 289 30 30 PHE HB3 H 2.915 0.005 2 290 30 30 PHE HD1 H 7.237 0.001 3 291 30 30 PHE HD2 H 7.237 0.001 3 292 30 30 PHE HE1 H 7.354 0.003 3 293 30 30 PHE HE2 H 7.354 0.003 3 294 30 30 PHE HZ H 7.305 0.005 1 295 30 30 PHE C C 176.868 0.05 1 296 30 30 PHE CA C 59.867 0.016 1 297 30 30 PHE CB C 39.153 0.051 1 298 30 30 PHE CD1 C 131.722 0.05 3 299 30 30 PHE CD2 C 131.722 0.05 3 300 30 30 PHE CE1 C 131.659 0.05 3 301 30 30 PHE CE2 C 131.659 0.05 3 302 30 30 PHE CZ C 129.938 0.05 1 303 30 30 PHE N N 123.533 0.017 1 304 31 31 GLY H H 8.272 0.003 1 305 31 31 GLY HA2 H 3.206 0.005 2 306 31 31 GLY HA3 H 3.962 0.005 2 307 31 31 GLY C C 174.072 0.05 1 308 31 31 GLY CA C 44.767 0.009 1 309 31 31 GLY N N 113.689 0.04 1 310 32 32 ASN H H 6.976 0.004 1 311 32 32 ASN HA H 5.063 0.005 1 312 32 32 ASN HB2 H 2.844 0.005 2 313 32 32 ASN HB3 H 3.012 0.005 2 314 32 32 ASN HD21 H 6.820 0.005 1 315 32 32 ASN HD22 H 6.970 0.005 1 316 32 32 ASN CA C 50.315 0.05 1 317 32 32 ASN CB C 38.652 0.05 1 318 32 32 ASN N N 120.002 0.017 1 319 32 32 ASN ND2 N 113.049 0.002 1 320 33 33 PRO HA H 4.509 0.005 1 321 33 33 PRO HB2 H 2.177 0.005 2 322 33 33 PRO HB3 H 2.007 0.005 2 323 33 33 PRO HG2 H 1.611 0.005 2 324 33 33 PRO HG3 H 1.937 0.005 2 325 33 33 PRO HD2 H 3.743 0.001 2 326 33 33 PRO HD3 H 3.921 0.005 2 327 33 33 PRO C C 177.837 0.05 1 328 33 33 PRO CA C 61.529 0.063 1 329 33 33 PRO CB C 33.303 0.009 1 330 33 33 PRO CG C 26.928 0.05 1 331 33 33 PRO CD C 50.850 0.053 1 332 34 34 ARG H H 8.687 0.004 1 333 34 34 ARG HA H 3.828 0.005 1 334 34 34 ARG HB2 H 1.720 0.005 2 335 34 34 ARG HB3 H 1.899 0.005 2 336 34 34 ARG HD2 H 3.297 0.005 2 337 34 34 ARG HD3 H 3.227 0.005 2 338 34 34 ARG C C 177.009 0.05 1 339 34 34 ARG CA C 58.785 0.015 1 340 34 34 ARG CB C 29.937 0.039 1 341 34 34 ARG CG C 28.143 0.05 1 342 34 34 ARG CD C 44.282 0.053 1 343 34 34 ARG N N 123.132 0.01 1 344 35 35 GLY H H 9.560 0.006 1 345 35 35 GLY HA2 H 4.514 0.005 2 346 35 35 GLY HA3 H 3.359 0.005 2 347 35 35 GLY C C 176.122 0.05 1 348 35 35 GLY CA C 45.700 0.013 1 349 35 35 GLY N N 114.077 0.029 1 350 36 36 THR H H 7.825 0.002 1 351 36 36 THR HA H 5.337 0.005 1 352 36 36 THR HB H 3.733 0.005 1 353 36 36 THR HG2 H 1.085 0.005 1 354 36 36 THR C C 174.232 0.05 1 355 36 36 THR CA C 64.475 0.072 1 356 36 36 THR CB C 67.761 0.018 1 357 36 36 THR CG2 C 21.819 0.05 1 358 36 36 THR N N 121.162 0.01 1 359 37 37 PHE H H 8.338 0.003 1 360 37 37 PHE HA H 6.063 0.005 1 361 37 37 PHE HB2 H 2.897 0.005 2 362 37 37 PHE HB3 H 2.690 0.005 2 363 37 37 PHE HZ H 6.862 0.005 1 364 37 37 PHE C C 172.348 0.05 1 365 37 37 PHE CA C 55.350 0.012 1 366 37 37 PHE CB C 44.816 0.023 1 367 37 37 PHE CZ C 129.553 0.05 1 368 37 37 PHE N N 122.732 0.057 1 369 38 38 LEU H H 8.943 0.002 1 370 38 38 LEU HA H 4.737 0.005 1 371 38 38 LEU HB2 H 1.409 0.005 1 372 38 38 LEU HB3 H 1.409 0.005 1 373 38 38 LEU HG H 1.494 0.007 1 374 38 38 LEU HD1 H -0.111 0.005 2 375 38 38 LEU HD2 H 0.595 0.003 2 376 38 38 LEU C C 174.654 0.05 1 377 38 38 LEU CA C 54.626 0.009 1 378 38 38 LEU CB C 45.548 0.03 1 379 38 38 LEU CG C 24.811 0.05 1 380 38 38 LEU CD1 C 26.257 0.071 2 381 38 38 LEU CD2 C 25.375 0.064 2 382 38 38 LEU N N 114.489 0.028 1 383 39 39 ILE H H 9.307 0.003 1 384 39 39 ILE HA H 5.529 0.009 1 385 39 39 ILE HB H 2.104 0.006 1 386 39 39 ILE HG12 H 1.051 0.001 2 387 39 39 ILE HG13 H 1.706 0.005 2 388 39 39 ILE HG2 H 1.063 0.005 1 389 39 39 ILE HD1 H 0.432 0.009 1 390 39 39 ILE C C 172.660 0.05 1 391 39 39 ILE CA C 60.487 0.01 1 392 39 39 ILE CB C 40.086 0.024 1 393 39 39 ILE CG1 C 30.238 0.041 1 394 39 39 ILE CG2 C 18.085 0.046 1 395 39 39 ILE CD1 C 13.021 0.135 1 396 39 39 ILE N N 119.967 0.021 1 397 40 40 ARG H H 9.071 0.004 1 398 40 40 ARG HA H 5.135 0.001 1 399 40 40 ARG HB2 H 1.259 0.005 2 400 40 40 ARG HB3 H 2.347 0.005 2 401 40 40 ARG HG2 H 1.473 0.005 2 402 40 40 ARG HG3 H 1.684 0.005 2 403 40 40 ARG HD2 H 2.385 0.005 2 404 40 40 ARG HD3 H 3.439 0.005 2 405 40 40 ARG C C 174.999 0.05 1 406 40 40 ARG CA C 52.559 0.002 1 407 40 40 ARG CB C 34.216 0.06 1 408 40 40 ARG CG C 26.116 0.068 1 409 40 40 ARG CD C 43.068 0.073 1 410 40 40 ARG N N 124.170 0.025 1 411 41 41 GLU H H 8.780 0.003 1 412 41 41 GLU HA H 4.255 0.006 1 413 41 41 GLU HB2 H 2.038 0.005 2 414 41 41 GLU HB3 H 1.828 0.005 2 415 41 41 GLU HG2 H 2.415 0.008 1 416 41 41 GLU HG3 H 2.415 0.008 1 417 41 41 GLU C C 176.430 0.05 1 418 41 41 GLU CA C 57.908 0.041 1 419 41 41 GLU CB C 30.534 0.034 1 420 41 41 GLU CG C 36.733 0.06 1 421 41 41 GLU N N 121.533 0.024 1 422 42 42 SER H H 7.746 0.003 1 423 42 42 SER HA H 4.553 0.005 1 424 42 42 SER HB2 H 3.536 0.005 2 425 42 42 SER HB3 H 3.844 0.005 2 426 42 42 SER C C 176.650 0.05 1 427 42 42 SER CA C 57.453 0.039 1 428 42 42 SER CB C 63.631 0.04 1 429 42 42 SER N N 115.819 0.016 1 430 43 43 GLU H H 10.700 0.007 1 431 43 43 GLU HA H 4.203 0.005 1 432 43 43 GLU HB2 H 2.194 0.005 2 433 43 43 GLU HB3 H 2.116 0.005 2 434 43 43 GLU HG2 H 2.409 0.005 2 435 43 43 GLU HG3 H 2.306 0.005 2 436 43 43 GLU C C 178.135 0.05 1 437 43 43 GLU CA C 58.060 0.033 1 438 43 43 GLU CB C 31.226 0.03 1 439 43 43 GLU CG C 37.512 0.04 1 440 43 43 GLU N N 129.908 0.011 1 441 44 44 THR H H 8.182 0.003 1 442 44 44 THR HA H 4.268 0.002 1 443 44 44 THR HB H 4.082 0.005 1 444 44 44 THR HG2 H 1.188 0.005 1 445 44 44 THR C C 175.675 0.05 1 446 44 44 THR CA C 62.933 0.035 1 447 44 44 THR CB C 70.558 0.029 1 448 44 44 THR CG2 C 22.010 0.05 1 449 44 44 THR N N 109.139 0.005 1 450 45 45 THR H H 7.990 0.004 1 451 45 45 THR HA H 4.393 0.002 1 452 45 45 THR HB H 3.765 0.005 1 453 45 45 THR HG2 H 1.091 0.005 1 454 45 45 THR C C 173.178 0.05 1 455 45 45 THR CA C 61.254 0.03 1 456 45 45 THR CB C 69.836 0.024 1 457 45 45 THR CG2 C 21.906 0.05 1 458 45 45 THR N N 121.016 0.023 1 459 46 46 LYS H H 8.537 0.004 1 460 46 46 LYS HA H 4.099 0.004 1 461 46 46 LYS HB2 H 1.740 0.005 1 462 46 46 LYS HB3 H 1.740 0.005 1 463 46 46 LYS HG2 H 1.441 0.005 1 464 46 46 LYS HG3 H 1.441 0.005 1 465 46 46 LYS HD2 H 1.688 0.005 1 466 46 46 LYS HD3 H 1.688 0.005 1 467 46 46 LYS HE2 H 2.991 0.008 1 468 46 46 LYS HE3 H 2.999 0.005 1 469 46 46 LYS C C 178.216 0.05 1 470 46 46 LYS CA C 57.783 0.018 1 471 46 46 LYS CB C 31.713 0.016 1 472 46 46 LYS CG C 24.564 0.04 1 473 46 46 LYS CD C 29.057 0.045 1 474 46 46 LYS CE C 42.161 0.05 1 475 46 46 LYS N N 127.987 0.018 1 476 47 47 GLY H H 8.913 0.003 1 477 47 47 GLY HA2 H 3.645 0.005 2 478 47 47 GLY HA3 H 4.166 0.005 2 479 47 47 GLY C C 172.960 0.05 1 480 47 47 GLY CA C 45.523 0.008 1 481 47 47 GLY N N 114.348 0.012 1 482 48 48 ALA H H 7.604 0.002 1 483 48 48 ALA HA H 4.932 0.005 1 484 48 48 ALA HB H 1.455 0.005 1 485 48 48 ALA C C 176.256 0.05 1 486 48 48 ALA CA C 49.925 0.008 1 487 48 48 ALA CB C 20.317 0.03 1 488 48 48 ALA N N 121.101 0.022 1 489 49 49 TYR H H 8.867 0.002 1 490 49 49 TYR HA H 5.242 0.005 1 491 49 49 TYR HB2 H 3.193 0.005 2 492 49 49 TYR HB3 H 2.621 0.005 2 493 49 49 TYR HD1 H 6.961 0.004 3 494 49 49 TYR HD2 H 6.961 0.004 3 495 49 49 TYR HE1 H 7.150 0.005 3 496 49 49 TYR HE2 H 7.150 0.005 3 497 49 49 TYR C C 174.399 0.05 1 498 49 49 TYR CA C 56.820 0.001 1 499 49 49 TYR CB C 42.435 0.023 1 500 49 49 TYR CD1 C 132.497 0.05 3 501 49 49 TYR CD2 C 132.497 0.05 3 502 49 49 TYR CE1 C 118.759 0.05 3 503 49 49 TYR CE2 C 118.759 0.05 3 504 49 49 TYR N N 118.304 0.018 1 505 50 50 SER H H 9.627 0.002 1 506 50 50 SER HA H 5.444 0.005 1 507 50 50 SER HB2 H 3.405 0.005 2 508 50 50 SER HB3 H 3.588 0.005 2 509 50 50 SER C C 172.395 0.05 1 510 50 50 SER CA C 57.810 0.009 1 511 50 50 SER CB C 65.746 0.036 1 512 50 50 SER N N 116.633 0.011 1 513 51 51 LEU H H 9.480 0.003 1 514 51 51 LEU HA H 5.188 0.003 1 515 51 51 LEU HB2 H 1.279 0.001 2 516 51 51 LEU HB3 H 1.983 0.005 2 517 51 51 LEU HG H 1.511 0.011 1 518 51 51 LEU HD1 H 0.715 0.012 2 519 51 51 LEU HD2 H 0.450 0.005 2 520 51 51 LEU C C 174.843 0.05 1 521 51 51 LEU CA C 53.458 0.007 1 522 51 51 LEU CB C 44.089 0.012 1 523 51 51 LEU CG C 27.792 0.05 1 524 51 51 LEU CD1 C 23.869 0.046 2 525 51 51 LEU CD2 C 27.486 0.05 2 526 51 51 LEU N N 128.759 0.012 1 527 52 52 SER H H 9.098 0.003 1 528 52 52 SER HA H 5.366 0.005 1 529 52 52 SER HB2 H 3.391 0.005 2 530 52 52 SER HB3 H 3.336 0.005 2 531 52 52 SER C C 172.550 0.05 1 532 52 52 SER CA C 58.531 0.008 1 533 52 52 SER CB C 65.149 0.029 1 534 52 52 SER N N 125.801 0.03 1 535 53 53 ILE H H 9.018 0.004 1 536 53 53 ILE HA H 4.813 0.01 1 537 53 53 ILE HB H 1.426 0.004 1 538 53 53 ILE HG2 H 0.685 0.001 1 539 53 53 ILE HD1 H 0.766 0.007 1 540 53 53 ILE C C 174.391 0.05 1 541 53 53 ILE CA C 59.735 0.013 1 542 53 53 ILE CB C 44.036 0.025 1 543 53 53 ILE CG1 C 27.365 0.05 1 544 53 53 ILE CG2 C 17.032 0.011 1 545 53 53 ILE CD1 C 16.227 0.059 1 546 53 53 ILE N N 123.161 0.017 1 547 54 54 ARG H H 8.959 0.003 1 548 54 54 ARG HA H 4.390 0.005 1 549 54 54 ARG HB2 H 1.366 0.005 2 550 54 54 ARG HB3 H 1.995 0.005 2 551 54 54 ARG HG2 H 1.662 0.005 2 552 54 54 ARG HG3 H 1.340 0.005 2 553 54 54 ARG HD2 H 3.221 0.005 2 554 54 54 ARG HD3 H 2.839 0.005 2 555 54 54 ARG C C 172.690 0.05 1 556 54 54 ARG CA C 56.437 0.024 1 557 54 54 ARG CB C 31.862 0.028 1 558 54 54 ARG CG C 28.231 0.014 1 559 54 54 ARG CD C 43.968 0.061 1 560 54 54 ARG N N 127.003 0.009 1 561 55 55 ASP H H 9.165 0.004 1 562 55 55 ASP HA H 5.345 0.005 1 563 55 55 ASP HB2 H 2.353 0.005 2 564 55 55 ASP HB3 H 1.756 0.005 2 565 55 55 ASP C C 174.675 0.05 1 566 55 55 ASP CA C 51.916 0.016 1 567 55 55 ASP CB C 45.199 0.02 1 568 55 55 ASP N N 130.080 0.014 1 569 56 56 TRP H H 8.501 0.003 1 570 56 56 TRP HA H 4.901 0.005 1 571 56 56 TRP HB2 H 3.266 0.005 2 572 56 56 TRP HB3 H 2.787 0.005 2 573 56 56 TRP HD1 H 7.371 0.001 1 574 56 56 TRP HE1 H 10.267 0.001 1 575 56 56 TRP HE3 H 7.289 0.001 1 576 56 56 TRP HZ2 H 7.428 0.002 1 577 56 56 TRP HZ3 H 7.067 0.002 1 578 56 56 TRP HH2 H 7.200 0.003 1 579 56 56 TRP C C 174.934 0.05 1 580 56 56 TRP CA C 57.854 0.007 1 581 56 56 TRP CB C 33.053 0.012 1 582 56 56 TRP CD1 C 127.168 0.05 1 583 56 56 TRP CE3 C 120.540 0.05 1 584 56 56 TRP CZ2 C 114.583 0.05 1 585 56 56 TRP CZ3 C 122.058 0.05 1 586 56 56 TRP CH2 C 124.476 0.05 1 587 56 56 TRP N N 121.261 0.016 1 588 56 56 TRP NE1 N 130.368 0.003 1 589 57 57 ASP H H 6.771 0.002 1 590 57 57 ASP HA H 3.925 0.005 1 591 57 57 ASP HB2 H 2.550 0.005 2 592 57 57 ASP HB3 H 2.762 0.005 2 593 57 57 ASP C C 173.902 0.05 1 594 57 57 ASP CA C 53.468 0.018 1 595 57 57 ASP CB C 43.512 0.002 1 596 57 57 ASP N N 123.032 0.011 1 597 58 58 ASP H H 7.892 0.001 1 598 58 58 ASP HA H 3.861 0.005 1 599 58 58 ASP HB2 H 2.561 0.005 2 600 58 58 ASP HB3 H 2.688 0.005 2 601 58 58 ASP C C 176.290 0.05 1 602 58 58 ASP CA C 55.649 0.026 1 603 58 58 ASP CB C 40.615 0.014 1 604 58 58 ASP N N 115.608 0.024 1 605 59 59 MET H H 8.155 0.002 1 606 59 59 MET HA H 4.383 0.008 1 607 59 59 MET HB2 H 1.894 0.005 1 608 59 59 MET HB3 H 1.894 0.005 1 609 59 59 MET HG2 H 2.486 0.002 2 610 59 59 MET HG3 H 2.380 0.005 2 611 59 59 MET HE H 1.964 0.005 1 612 59 59 MET C C 177.616 0.05 1 613 59 59 MET CA C 56.720 0.074 1 614 59 59 MET CB C 33.617 0.036 1 615 59 59 MET CG C 32.129 0.011 1 616 59 59 MET CE C 17.568 0.05 1 617 59 59 MET N N 118.766 0.014 1 618 60 60 LYS H H 9.179 0.003 1 619 60 60 LYS HA H 4.071 0.003 1 620 60 60 LYS HB2 H 1.122 0.005 2 621 60 60 LYS HB3 H 1.266 0.005 2 622 60 60 LYS HG2 H 1.079 0.005 1 623 60 60 LYS HG3 H 1.079 0.005 1 624 60 60 LYS HD2 H 1.120 0.005 2 625 60 60 LYS HD3 H 1.014 0.005 2 626 60 60 LYS HE2 H 2.431 0.005 2 627 60 60 LYS HE3 H 2.573 0.005 2 628 60 60 LYS C C 177.410 0.05 1 629 60 60 LYS CA C 56.187 0.028 1 630 60 60 LYS CB C 33.488 0.034 1 631 60 60 LYS CG C 24.614 0.004 1 632 60 60 LYS CD C 28.566 0.024 1 633 60 60 LYS CE C 41.370 0.034 1 634 60 60 LYS N N 119.071 0.021 1 635 61 61 GLY H H 7.482 0.003 1 636 61 61 GLY HA2 H 3.972 0.005 2 637 61 61 GLY HA3 H 3.235 0.005 2 638 61 61 GLY C C 175.400 0.05 1 639 61 61 GLY CA C 45.133 0.01 1 640 61 61 GLY N N 108.891 0.023 1 641 62 62 ASP H H 8.831 0.002 1 642 62 62 ASP HA H 5.122 0.005 1 643 62 62 ASP HB2 H 2.724 0.005 2 644 62 62 ASP HB3 H 2.410 0.005 2 645 62 62 ASP C C 175.223 0.05 1 646 62 62 ASP CA C 55.532 0.001 1 647 62 62 ASP CB C 41.653 0.027 1 648 62 62 ASP N N 126.891 0.01 1 649 63 63 HIS H H 8.527 0.002 1 650 63 63 HIS HA H 4.738 0.005 1 651 63 63 HIS HB2 H 2.972 0.005 2 652 63 63 HIS HB3 H 3.161 0.005 2 653 63 63 HIS HD2 H 6.557 0.003 1 654 63 63 HIS C C 171.035 0.05 1 655 63 63 HIS CA C 55.894 0.027 1 656 63 63 HIS CB C 29.646 0.039 1 657 63 63 HIS CD2 C 127.368 0.05 1 658 63 63 HIS N N 119.946 0.023 1 659 64 64 VAL H H 8.637 0.004 1 660 64 64 VAL HA H 4.804 0.005 1 661 64 64 VAL HB H 1.599 0.003 1 662 64 64 VAL HG1 H 0.200 0.005 2 663 64 64 VAL HG2 H 0.775 0.005 2 664 64 64 VAL C C 174.899 0.05 1 665 64 64 VAL CA C 60.277 0.014 1 666 64 64 VAL CB C 34.898 0.008 1 667 64 64 VAL CG1 C 22.056 0.075 2 668 64 64 VAL CG2 C 22.956 0.045 2 669 64 64 VAL N N 120.027 0.021 1 670 65 65 LYS H H 8.610 0.005 1 671 65 65 LYS HA H 4.447 0.004 1 672 65 65 LYS HB2 H 1.501 0.005 2 673 65 65 LYS HB3 H 1.665 0.005 2 674 65 65 LYS HG2 H 1.360 0.005 1 675 65 65 LYS HG3 H 1.360 0.005 1 676 65 65 LYS HD2 H 1.743 0.005 1 677 65 65 LYS HD3 H 1.743 0.005 1 678 65 65 LYS C C 173.972 0.05 1 679 65 65 LYS CA C 54.796 0.025 1 680 65 65 LYS CB C 37.222 0.037 1 681 65 65 LYS CG C 26.436 0.052 1 682 65 65 LYS CD C 29.785 0.052 1 683 65 65 LYS CE C 42.239 0.05 1 684 65 65 LYS N N 126.567 0.011 1 685 66 66 HIS H H 8.251 0.004 1 686 66 66 HIS HA H 5.502 0.005 1 687 66 66 HIS HB2 H 2.710 0.005 1 688 66 66 HIS HB3 H 2.710 0.005 1 689 66 66 HIS HD2 H 6.975 0.005 1 690 66 66 HIS C C 175.594 0.05 1 691 66 66 HIS CA C 54.370 0.032 1 692 66 66 HIS CB C 33.580 0.02 1 693 66 66 HIS CD2 C 119.464 0.05 1 694 66 66 HIS N N 118.622 0.028 1 695 67 67 TYR H H 9.694 0.003 1 696 67 67 TYR HA H 4.687 0.005 1 697 67 67 TYR HB2 H 2.836 0.005 2 698 67 67 TYR HB3 H 2.759 0.005 2 699 67 67 TYR HD1 H 7.017 0.005 3 700 67 67 TYR HD2 H 7.017 0.005 3 701 67 67 TYR HE1 H 6.797 0.005 3 702 67 67 TYR HE2 H 6.797 0.005 3 703 67 67 TYR C C 174.850 0.05 1 704 67 67 TYR CA C 56.983 0.006 1 705 67 67 TYR CB C 41.456 0.024 1 706 67 67 TYR CD1 C 133.408 0.05 3 707 67 67 TYR CD2 C 133.408 0.05 3 708 67 67 TYR CE1 C 118.365 0.05 3 709 67 67 TYR CE2 C 118.365 0.05 3 710 67 67 TYR N N 122.825 0.016 1 711 68 68 LYS H H 8.899 0.003 1 712 68 68 LYS HA H 4.658 0.005 1 713 68 68 LYS HB2 H 1.765 0.005 1 714 68 68 LYS HB3 H 1.765 0.005 1 715 68 68 LYS HG2 H 1.435 0.005 1 716 68 68 LYS HG3 H 1.435 0.005 1 717 68 68 LYS HD2 H 1.471 0.005 1 718 68 68 LYS HD3 H 1.471 0.005 1 719 68 68 LYS C C 175.713 0.05 1 720 68 68 LYS CA C 56.429 0.019 1 721 68 68 LYS CB C 32.401 0.021 1 722 68 68 LYS CG C 24.605 0.051 1 723 68 68 LYS CD C 28.310 0.002 1 724 68 68 LYS CE C 41.569 0.05 1 725 68 68 LYS N N 125.009 0.01 1 726 69 69 ILE H H 9.199 0.004 1 727 69 69 ILE HA H 4.402 0.005 1 728 69 69 ILE HB H 1.801 0.005 1 729 69 69 ILE HG12 H 0.704 0.005 1 730 69 69 ILE HG13 H 0.704 0.005 1 731 69 69 ILE HG2 H 0.903 0.005 1 732 69 69 ILE HD1 H 0.726 0.005 1 733 69 69 ILE C C 175.429 0.05 1 734 69 69 ILE CA C 60.363 0.012 1 735 69 69 ILE CB C 39.272 0.053 1 736 69 69 ILE CG1 C 26.709 0.051 1 737 69 69 ILE CG2 C 18.573 0.009 1 738 69 69 ILE CD1 C 15.665 0.05 1 739 69 69 ILE N N 127.412 0.018 1 740 70 70 ARG H H 8.211 0.004 1 741 70 70 ARG HA H 4.647 0.002 1 742 70 70 ARG HB2 H 0.740 0.005 2 743 70 70 ARG HB3 H 1.593 0.005 2 744 70 70 ARG HG2 H 1.469 0.005 1 745 70 70 ARG HG3 H 1.469 0.005 1 746 70 70 ARG HD2 H 3.082 0.005 1 747 70 70 ARG HD3 H 3.082 0.005 1 748 70 70 ARG C C 173.790 0.05 1 749 70 70 ARG CA C 54.274 0.077 1 750 70 70 ARG CB C 32.976 0.032 1 751 70 70 ARG CG C 28.889 0.05 1 752 70 70 ARG CD C 43.352 0.03 1 753 70 70 ARG N N 126.496 0.011 1 754 71 71 LYS H H 8.481 0.003 1 755 71 71 LYS HA H 4.974 0.004 1 756 71 71 LYS HB2 H 1.755 0.001 2 757 71 71 LYS HB3 H 1.540 0.002 2 758 71 71 LYS HG2 H 1.227 0.005 2 759 71 71 LYS HG3 H 0.875 0.008 2 760 71 71 LYS HD2 H 1.415 0.005 1 761 71 71 LYS HD3 H 1.415 0.005 1 762 71 71 LYS HE2 H 2.871 0.006 1 763 71 71 LYS HE3 H 2.871 0.006 1 764 71 71 LYS C C 177.488 0.05 1 765 71 71 LYS CA C 54.290 0.033 1 766 71 71 LYS CB C 35.293 0.057 1 767 71 71 LYS CG C 24.571 0.027 1 768 71 71 LYS CD C 28.418 0.074 1 769 71 71 LYS CE C 42.500 0.079 1 770 71 71 LYS N N 119.356 0.033 1 771 72 72 LEU H H 8.674 0.005 1 772 72 72 LEU HA H 4.453 0.002 1 773 72 72 LEU HB2 H 1.498 0.005 1 774 72 72 LEU HB3 H 1.498 0.005 1 775 72 72 LEU HG H 1.637 0.008 1 776 72 72 LEU HD1 H 0.699 0.004 2 777 72 72 LEU HD2 H 0.715 0.001 2 778 72 72 LEU C C 178.359 0.05 1 779 72 72 LEU CA C 54.397 0.009 1 780 72 72 LEU CB C 43.070 0.012 1 781 72 72 LEU CG C 26.744 0.05 1 782 72 72 LEU CD1 C 25.119 0.028 2 783 72 72 LEU CD2 C 23.649 0.038 2 784 72 72 LEU N N 129.185 0.012 1 785 73 73 ASP H H 8.819 0.004 1 786 73 73 ASP HA H 4.289 0.005 1 787 73 73 ASP HB2 H 2.591 0.005 1 788 73 73 ASP HB3 H 2.591 0.005 1 789 73 73 ASP C C 176.967 0.05 1 790 73 73 ASP CA C 56.889 0.016 1 791 73 73 ASP CB C 40.184 0.027 1 792 73 73 ASP N N 124.141 0.011 1 793 74 74 ASN H H 8.283 0.004 1 794 74 74 ASN HA H 4.658 0.005 1 795 74 74 ASN HB2 H 2.839 0.005 2 796 74 74 ASN HB3 H 2.884 0.005 2 797 74 74 ASN HD21 H 6.826 0.005 1 798 74 74 ASN HD22 H 7.512 0.005 1 799 74 74 ASN C C 175.012 0.05 1 800 74 74 ASN CA C 52.895 0.005 1 801 74 74 ASN CB C 37.957 0.015 1 802 74 74 ASN N N 116.092 0.011 1 803 74 74 ASN ND2 N 112.274 0.001 1 804 75 75 GLY H H 7.536 0.002 1 805 75 75 GLY HA2 H 3.977 0.005 2 806 75 75 GLY HA3 H 3.920 0.005 2 807 75 75 GLY C C 173.033 0.05 1 808 75 75 GLY CA C 45.441 0.02 1 809 75 75 GLY N N 107.841 0.006 1 810 76 76 GLY H H 8.110 0.003 1 811 76 76 GLY HA2 H 3.826 0.005 2 812 76 76 GLY HA3 H 4.275 0.005 2 813 76 76 GLY C C 173.086 0.05 1 814 76 76 GLY CA C 44.433 0.014 1 815 76 76 GLY N N 109.371 0.013 1 816 77 77 TYR H H 9.308 0.003 1 817 77 77 TYR HA H 5.616 0.005 1 818 77 77 TYR HB2 H 2.597 0.005 2 819 77 77 TYR HB3 H 2.809 0.005 2 820 77 77 TYR HD1 H 6.897 0.002 3 821 77 77 TYR HD2 H 6.897 0.002 3 822 77 77 TYR HE1 H 6.963 0.001 3 823 77 77 TYR HE2 H 6.963 0.001 3 824 77 77 TYR C C 176.959 0.05 1 825 77 77 TYR CA C 57.630 0.024 1 826 77 77 TYR CB C 41.925 0.034 1 827 77 77 TYR CD1 C 133.032 0.05 3 828 77 77 TYR CD2 C 133.032 0.05 3 829 77 77 TYR CE1 C 118.183 0.05 3 830 77 77 TYR CE2 C 118.183 0.05 3 831 77 77 TYR N N 117.980 0.023 1 832 78 78 TYR H H 9.205 0.003 1 833 78 78 TYR HA H 5.257 0.005 1 834 78 78 TYR HB2 H 3.437 0.005 2 835 78 78 TYR HB3 H 2.922 0.005 2 836 78 78 TYR HD1 H 6.705 0.001 3 837 78 78 TYR HD2 H 6.705 0.001 3 838 78 78 TYR HE1 H 6.475 0.002 3 839 78 78 TYR HE2 H 6.475 0.002 3 840 78 78 TYR C C 172.486 0.05 1 841 78 78 TYR CA C 57.823 0.035 1 842 78 78 TYR CB C 41.219 0.027 1 843 78 78 TYR CD1 C 133.507 0.05 3 844 78 78 TYR CD2 C 133.507 0.05 3 845 78 78 TYR CE1 C 117.793 0.05 3 846 78 78 TYR CE2 C 117.793 0.05 3 847 78 78 TYR N N 116.393 0.009 1 848 79 79 ILE H H 9.831 0.004 1 849 79 79 ILE HA H 4.519 0.005 1 850 79 79 ILE HB H 1.662 0.005 1 851 79 79 ILE HG12 H 0.931 0.005 2 852 79 79 ILE HG13 H 1.590 0.005 2 853 79 79 ILE HG2 H 0.932 0.005 1 854 79 79 ILE HD1 H 0.396 0.003 1 855 79 79 ILE C C 177.199 0.05 1 856 79 79 ILE CA C 63.128 0.075 1 857 79 79 ILE CB C 40.600 0.015 1 858 79 79 ILE CG1 C 29.264 0.045 1 859 79 79 ILE CG2 C 17.211 0.057 1 860 79 79 ILE CD1 C 14.506 0.05 1 861 79 79 ILE N N 120.349 0.034 1 862 80 80 THR H H 8.977 0.005 1 863 80 80 THR HA H 5.096 0.003 1 864 80 80 THR HB H 4.588 0.005 1 865 80 80 THR HG2 H 1.388 0.005 1 866 80 80 THR C C 174.738 0.05 1 867 80 80 THR CA C 58.961 0.014 1 868 80 80 THR CB C 70.769 0.037 1 869 80 80 THR CG2 C 20.906 0.05 1 870 80 80 THR N N 113.580 0.042 1 871 81 81 THR H H 8.573 0.004 1 872 81 81 THR HA H 3.644 0.005 1 873 81 81 THR HB H 4.195 0.005 1 874 81 81 THR HG2 H 1.028 0.005 1 875 81 81 THR C C 175.438 0.05 1 876 81 81 THR CA C 64.080 0.065 1 877 81 81 THR CB C 68.622 0.026 1 878 81 81 THR CG2 C 21.888 0.05 1 879 81 81 THR N N 113.190 0.056 1 880 82 82 ARG H H 7.834 0.003 1 881 82 82 ARG HA H 4.135 0.002 1 882 82 82 ARG HB2 H 1.735 0.005 2 883 82 82 ARG HB3 H 1.919 0.005 2 884 82 82 ARG HG2 H 1.643 0.005 1 885 82 82 ARG HG3 H 1.643 0.005 1 886 82 82 ARG HD2 H 3.169 0.005 1 887 82 82 ARG HD3 H 3.169 0.005 1 888 82 82 ARG C C 175.540 0.05 1 889 82 82 ARG CA C 56.972 0.056 1 890 82 82 ARG CB C 30.574 0.029 1 891 82 82 ARG CG C 27.238 0.051 1 892 82 82 ARG CD C 43.140 0.05 1 893 82 82 ARG N N 117.758 0.019 1 894 83 83 ALA H H 7.493 0.004 1 895 83 83 ALA HA H 4.314 0.005 1 896 83 83 ALA HB H 1.011 0.005 1 897 83 83 ALA C C 173.267 0.05 1 898 83 83 ALA CA C 51.809 0.003 1 899 83 83 ALA CB C 20.528 0.038 1 900 83 83 ALA N N 122.758 0.011 1 901 84 84 GLN H H 7.699 0.003 1 902 84 84 GLN HA H 5.078 0.01 1 903 84 84 GLN HB2 H 1.638 0.005 2 904 84 84 GLN HB3 H 1.739 0.005 2 905 84 84 GLN HG2 H 1.955 0.003 1 906 84 84 GLN HG3 H 1.955 0.003 1 907 84 84 GLN HE21 H 7.294 0.005 1 908 84 84 GLN HE22 H 6.513 0.005 1 909 84 84 GLN C C 175.011 0.05 1 910 84 84 GLN CA C 53.403 0.059 1 911 84 84 GLN CB C 31.628 0.009 1 912 84 84 GLN CG C 33.108 0.05 1 913 84 84 GLN N N 118.913 0.021 1 914 84 84 GLN NE2 N 111.083 0.004 1 915 85 85 PHE H H 9.218 0.004 1 916 85 85 PHE HA H 4.910 0.005 1 917 85 85 PHE HB2 H 3.401 0.005 2 918 85 85 PHE HB3 H 2.613 0.005 2 919 85 85 PHE HD1 H 7.170 0.002 3 920 85 85 PHE HD2 H 7.170 0.002 3 921 85 85 PHE HE1 H 7.005 0.005 3 922 85 85 PHE HE2 H 7.005 0.005 3 923 85 85 PHE C C 175.806 0.05 1 924 85 85 PHE CA C 57.118 0.014 1 925 85 85 PHE CB C 44.148 0.028 1 926 85 85 PHE CD1 C 132.191 0.05 3 927 85 85 PHE CD2 C 132.191 0.05 3 928 85 85 PHE CE1 C 131.119 0.05 3 929 85 85 PHE CE2 C 131.119 0.05 3 930 85 85 PHE N N 117.907 0.019 1 931 86 86 GLU H H 9.094 0.003 1 932 86 86 GLU HA H 4.248 0.002 1 933 86 86 GLU HB2 H 2.275 0.005 1 934 86 86 GLU HB3 H 2.275 0.005 1 935 86 86 GLU HG2 H 2.484 0.005 2 936 86 86 GLU HG3 H 2.373 0.005 2 937 86 86 GLU C C 176.887 0.05 1 938 86 86 GLU CA C 59.368 0.046 1 939 86 86 GLU CB C 30.744 0.022 1 940 86 86 GLU CG C 36.923 0.05 1 941 86 86 GLU N N 122.022 0.016 1 942 87 87 THR H H 7.372 0.004 1 943 87 87 THR HA H 4.959 0.002 1 944 87 87 THR HB H 4.754 0.006 1 945 87 87 THR HG2 H 1.239 0.001 1 946 87 87 THR C C 174.701 0.05 1 947 87 87 THR CA C 58.326 0.035 1 948 87 87 THR CB C 73.112 0.024 1 949 87 87 THR CG2 C 21.708 0.05 1 950 87 87 THR N N 102.118 0.021 1 951 88 88 LEU H H 8.921 0.003 1 952 88 88 LEU HA H 3.664 0.004 1 953 88 88 LEU HB2 H 1.456 0.005 2 954 88 88 LEU HB3 H 0.942 0.005 2 955 88 88 LEU HG H 0.582 0.004 1 956 88 88 LEU HD1 H 0.058 0.001 2 957 88 88 LEU HD2 H -0.271 0.004 2 958 88 88 LEU C C 178.466 0.05 1 959 88 88 LEU CA C 57.016 0.015 1 960 88 88 LEU CB C 41.832 0.016 1 961 88 88 LEU CG C 26.152 0.05 1 962 88 88 LEU CD1 C 22.807 0.025 2 963 88 88 LEU CD2 C 23.345 0.02 2 964 88 88 LEU N N 121.212 0.013 1 965 89 89 GLN H H 9.058 0.004 1 966 89 89 GLN HA H 4.019 0.005 1 967 89 89 GLN HB2 H 2.315 0.005 2 968 89 89 GLN HB3 H 2.159 0.005 2 969 89 89 GLN HG2 H 2.638 0.005 2 970 89 89 GLN HG3 H 2.522 0.005 2 971 89 89 GLN HE21 H 7.027 0.005 1 972 89 89 GLN HE22 H 7.474 0.005 1 973 89 89 GLN C C 178.208 0.05 1 974 89 89 GLN CA C 59.941 0.022 1 975 89 89 GLN CB C 27.964 0.041 1 976 89 89 GLN CG C 33.973 0.006 1 977 89 89 GLN N N 118.751 0.024 1 978 89 89 GLN NE2 N 111.508 0.002 1 979 90 90 GLN H H 7.902 0.003 1 980 90 90 GLN HA H 3.966 0.005 1 981 90 90 GLN HB2 H 2.344 0.005 1 982 90 90 GLN HB3 H 2.344 0.005 1 983 90 90 GLN HG2 H 2.566 0.005 2 984 90 90 GLN HG3 H 2.510 0.005 2 985 90 90 GLN HE21 H 7.238 0.005 1 986 90 90 GLN HE22 H 7.609 0.005 1 987 90 90 GLN C C 177.986 0.05 1 988 90 90 GLN CA C 58.774 0.005 1 989 90 90 GLN CB C 29.457 0.032 1 990 90 90 GLN CG C 34.883 0.026 1 991 90 90 GLN N N 119.123 0.024 1 992 90 90 GLN NE2 N 112.020 0.005 1 993 91 91 LEU H H 7.009 0.003 1 994 91 91 LEU HA H 2.094 0.002 1 995 91 91 LEU HB2 H 1.164 0.005 2 996 91 91 LEU HB3 H 1.747 0.005 2 997 91 91 LEU HG H 1.426 0.002 1 998 91 91 LEU HD1 H 0.479 0.004 2 999 91 91 LEU HD2 H 0.878 0.005 2 1000 91 91 LEU C C 177.326 0.05 1 1001 91 91 LEU CA C 59.102 0.032 1 1002 91 91 LEU CB C 41.609 0.019 1 1003 91 91 LEU CG C 27.032 0.05 1 1004 91 91 LEU CD1 C 23.907 0.031 2 1005 91 91 LEU CD2 C 27.736 0.074 2 1006 91 91 LEU N N 123.767 0.009 1 1007 92 92 VAL H H 7.989 0.004 1 1008 92 92 VAL HA H 2.766 0.003 1 1009 92 92 VAL HB H 1.462 0.005 1 1010 92 92 VAL HG1 H 0.179 0.005 2 1011 92 92 VAL HG2 H -0.465 0.004 2 1012 92 92 VAL C C 178.659 0.05 1 1013 92 92 VAL CA C 66.356 0.024 1 1014 92 92 VAL CB C 31.302 0.055 1 1015 92 92 VAL CG1 C 20.721 0.034 2 1016 92 92 VAL CG2 C 22.517 0.057 2 1017 92 92 VAL N N 119.835 0.025 1 1018 93 93 GLN H H 8.100 0.004 1 1019 93 93 GLN HA H 3.750 0.004 1 1020 93 93 GLN HB2 H 2.108 0.005 2 1021 93 93 GLN HB3 H 2.007 0.005 2 1022 93 93 GLN HG2 H 2.379 0.004 1 1023 93 93 GLN HG3 H 2.379 0.004 1 1024 93 93 GLN HE21 H 6.826 0.005 1 1025 93 93 GLN HE22 H 7.681 0.005 1 1026 93 93 GLN C C 178.378 0.05 1 1027 93 93 GLN CA C 59.138 0.033 1 1028 93 93 GLN CB C 28.107 0.035 1 1029 93 93 GLN CG C 33.679 0.05 1 1030 93 93 GLN N N 119.976 0.051 1 1031 93 93 GLN NE2 N 112.432 0.004 1 1032 94 94 HIS H H 7.658 0.002 1 1033 94 94 HIS HA H 3.991 0.005 1 1034 94 94 HIS HB2 H 2.637 0.005 2 1035 94 94 HIS HB3 H 2.843 0.005 2 1036 94 94 HIS HD2 H 5.056 0.005 1 1037 94 94 HIS C C 177.911 0.05 1 1038 94 94 HIS CA C 60.330 0.001 1 1039 94 94 HIS CB C 30.940 0.029 1 1040 94 94 HIS N N 119.084 0.018 1 1041 95 95 TYR H H 7.486 0.002 1 1042 95 95 TYR HA H 4.937 0.005 1 1043 95 95 TYR HB2 H 3.124 0.005 2 1044 95 95 TYR HB3 H 2.169 0.005 2 1045 95 95 TYR HD1 H 7.219 0.002 3 1046 95 95 TYR HD2 H 7.219 0.002 3 1047 95 95 TYR HE1 H 6.839 0.001 3 1048 95 95 TYR HE2 H 6.839 0.001 3 1049 95 95 TYR C C 175.668 0.05 1 1050 95 95 TYR CA C 60.037 0.034 1 1051 95 95 TYR CB C 37.431 0.022 1 1052 95 95 TYR CD1 C 134.271 0.05 3 1053 95 95 TYR CD2 C 134.271 0.05 3 1054 95 95 TYR CE1 C 117.705 0.05 3 1055 95 95 TYR CE2 C 117.705 0.05 3 1056 95 95 TYR N N 114.596 0.017 1 1057 96 96 SER H H 7.582 0.003 1 1058 96 96 SER HA H 4.872 0.005 1 1059 96 96 SER HB2 H 3.761 0.005 2 1060 96 96 SER HB3 H 3.932 0.005 2 1061 96 96 SER C C 174.983 0.05 1 1062 96 96 SER CA C 60.027 0.05 1 1063 96 96 SER CB C 63.165 0.038 1 1064 96 96 SER N N 114.519 0.029 1 1065 97 97 GLU H H 7.258 0.002 1 1066 97 97 GLU HA H 4.182 0.005 1 1067 97 97 GLU HB2 H 1.963 0.005 1 1068 97 97 GLU HB3 H 1.963 0.005 1 1069 97 97 GLU HG2 H 2.412 0.005 2 1070 97 97 GLU HG3 H 2.131 0.005 2 1071 97 97 GLU C C 176.600 0.05 1 1072 97 97 GLU CA C 57.414 0.009 1 1073 97 97 GLU CB C 30.680 0.025 1 1074 97 97 GLU CG C 36.190 0.05 1 1075 97 97 GLU N N 121.186 0.015 1 1076 98 98 ARG H H 7.527 0.003 1 1077 98 98 ARG HA H 4.264 0.01 1 1078 98 98 ARG HB2 H 1.786 0.005 2 1079 98 98 ARG HB3 H 1.517 0.005 2 1080 98 98 ARG HG2 H 1.392 0.005 2 1081 98 98 ARG HG3 H 1.262 0.005 2 1082 98 98 ARG HD2 H 2.963 0.005 1 1083 98 98 ARG HD3 H 2.963 0.005 1 1084 98 98 ARG C C 172.507 0.05 1 1085 98 98 ARG CA C 54.514 0.031 1 1086 98 98 ARG CB C 31.793 0.034 1 1087 98 98 ARG CG C 25.872 0.05 1 1088 98 98 ARG CD C 43.081 0.026 1 1089 98 98 ARG N N 115.948 0.013 1 1090 99 99 ALA H H 8.377 0.003 1 1091 99 99 ALA HA H 3.861 0.005 1 1092 99 99 ALA HB H 1.176 0.005 1 1093 99 99 ALA C C 178.042 0.05 1 1094 99 99 ALA CA C 54.787 0.048 1 1095 99 99 ALA CB C 18.099 0.026 1 1096 99 99 ALA N N 122.048 0.016 1 1097 100 100 ALA H H 8.213 0.002 1 1098 100 100 ALA HA H 4.002 0.005 1 1099 100 100 ALA HB H 1.295 0.005 1 1100 100 100 ALA C C 176.839 0.05 1 1101 100 100 ALA CA C 52.621 0.012 1 1102 100 100 ALA CB C 18.982 0.032 1 1103 100 100 ALA N N 115.552 0.019 1 1104 101 101 GLY H H 8.325 0.002 1 1105 101 101 GLY HA2 H 4.485 0.005 2 1106 101 101 GLY HA3 H 3.608 0.005 2 1107 101 101 GLY C C 175.812 0.05 1 1108 101 101 GLY CA C 45.010 0.016 1 1109 101 101 GLY N N 105.725 0.005 1 1110 102 102 LEU H H 8.094 0.003 1 1111 102 102 LEU HA H 4.106 0.003 1 1112 102 102 LEU HB2 H 0.971 0.01 2 1113 102 102 LEU HB3 H 1.739 0.005 2 1114 102 102 LEU HG H 1.312 0.004 1 1115 102 102 LEU HD1 H -0.382 0.004 2 1116 102 102 LEU HD2 H -0.121 0.007 2 1117 102 102 LEU C C 176.675 0.05 1 1118 102 102 LEU CA C 53.988 0.015 1 1119 102 102 LEU CB C 42.049 0.065 1 1120 102 102 LEU CG C 26.064 0.05 1 1121 102 102 LEU CD1 C 19.961 0.064 2 1122 102 102 LEU CD2 C 25.163 0.072 2 1123 102 102 LEU N N 119.995 0.051 1 1124 103 103 CYS H H 7.347 0.003 1 1125 103 103 CYS HA H 4.238 0.005 1 1126 103 103 CYS HB2 H 3.506 0.005 2 1127 103 103 CYS HB3 H 2.810 0.005 2 1128 103 103 CYS C C 173.318 0.05 1 1129 103 103 CYS CA C 58.260 0.034 1 1130 103 103 CYS CB C 28.746 0.023 1 1131 103 103 CYS N N 116.729 0.032 1 1132 104 104 CYS H H 7.352 0.002 1 1133 104 104 CYS HA H 4.464 0.005 1 1134 104 104 CYS HB2 H 3.170 0.005 2 1135 104 104 CYS HB3 H 2.979 0.005 2 1136 104 104 CYS C C 170.265 0.05 1 1137 104 104 CYS CA C 56.263 0.05 1 1138 104 104 CYS CB C 29.340 0.03 1 1139 104 104 CYS N N 114.829 0.025 1 1140 105 105 ARG H H 7.832 0.003 1 1141 105 105 ARG HA H 4.104 0.005 1 1142 105 105 ARG HB2 H 1.502 0.005 1 1143 105 105 ARG HB3 H 1.502 0.005 1 1144 105 105 ARG HG2 H 1.215 0.002 2 1145 105 105 ARG HG3 H 1.401 0.005 2 1146 105 105 ARG HD2 H 3.035 0.005 2 1147 105 105 ARG HD3 H 2.853 0.005 2 1148 105 105 ARG C C 175.019 0.05 1 1149 105 105 ARG CA C 55.817 0.047 1 1150 105 105 ARG CB C 31.371 0.016 1 1151 105 105 ARG CG C 27.413 0.007 1 1152 105 105 ARG CD C 43.709 0.054 1 1153 105 105 ARG N N 116.730 0.027 1 1154 106 106 LEU H H 7.752 0.005 1 1155 106 106 LEU HA H 3.877 0.005 1 1156 106 106 LEU HB2 H 1.098 0.007 2 1157 106 106 LEU HB3 H 0.137 0.005 2 1158 106 106 LEU HG H 1.028 0.005 1 1159 106 106 LEU HD1 H -0.120 0.005 2 1160 106 106 LEU HD2 H 0.115 0.005 2 1161 106 106 LEU C C 176.769 0.05 1 1162 106 106 LEU CA C 54.565 0.012 1 1163 106 106 LEU CB C 38.446 0.079 1 1164 106 106 LEU CG C 25.248 0.05 1 1165 106 106 LEU CD1 C 24.971 0.001 2 1166 106 106 LEU CD2 C 22.003 0.001 2 1167 106 106 LEU N N 120.079 0.02 1 1168 107 107 VAL H H 8.480 0.004 1 1169 107 107 VAL HA H 3.937 0.005 1 1170 107 107 VAL HB H 1.669 0.005 1 1171 107 107 VAL HG1 H 0.917 0.005 2 1172 107 107 VAL HG2 H 1.059 0.005 2 1173 107 107 VAL C C 176.264 0.05 1 1174 107 107 VAL CA C 64.802 0.074 1 1175 107 107 VAL CB C 34.193 0.057 1 1176 107 107 VAL CG1 C 20.710 0.045 2 1177 107 107 VAL CG2 C 22.453 0.036 2 1178 107 107 VAL N N 123.566 0.017 1 1179 108 108 VAL H H 7.170 0.006 1 1180 108 108 VAL HA H 4.966 0.005 1 1181 108 108 VAL HB H 2.202 0.003 1 1182 108 108 VAL HG1 H 1.060 0.006 2 1183 108 108 VAL HG2 H 0.879 0.007 2 1184 108 108 VAL CA C 57.762 0.044 1 1185 108 108 VAL CB C 34.982 0.076 1 1186 108 108 VAL CG1 C 20.200 0.022 1 1187 108 108 VAL CG2 C 20.200 0.022 1 1188 108 108 VAL N N 115.495 0.043 1 1189 109 109 PRO HA H 3.805 0.005 1 1190 109 109 PRO HB2 H 1.751 0.003 1 1191 109 109 PRO HB3 H 1.751 0.003 1 1192 109 109 PRO HG2 H 2.175 0.009 1 1193 109 109 PRO HG3 H 2.175 0.009 1 1194 109 109 PRO HD2 H 3.704 0.005 2 1195 109 109 PRO HD3 H 3.962 0.005 2 1196 109 109 PRO C C 176.352 0.05 1 1197 109 109 PRO CA C 61.424 0.008 1 1198 109 109 PRO CB C 32.179 0.021 1 1199 109 109 PRO CG C 28.149 0.05 1 1200 109 109 PRO CD C 51.645 0.044 1 1201 110 110 CYS H H 8.304 0.004 1 1202 110 110 CYS HA H 3.740 0.005 1 1203 110 110 CYS HB2 H 2.527 0.005 2 1204 110 110 CYS HB3 H 1.900 0.005 2 1205 110 110 CYS C C 172.884 0.05 1 1206 110 110 CYS CA C 60.344 0.024 1 1207 110 110 CYS CB C 27.690 0.019 1 1208 110 110 CYS N N 123.613 0.024 1 1209 111 111 HIS H H 8.364 0.002 1 1210 111 111 HIS HA H 4.584 0.005 1 1211 111 111 HIS HB2 H 3.258 0.005 2 1212 111 111 HIS HB3 H 3.323 0.005 2 1213 111 111 HIS HD2 H 7.289 0.001 1 1214 111 111 HIS HE1 H 8.392 0.005 1 1215 111 111 HIS C C 174.478 0.05 1 1216 111 111 HIS CA C 56.516 0.012 1 1217 111 111 HIS CB C 29.375 0.03 1 1218 111 111 HIS CD2 C 119.996 0.05 1 1219 111 111 HIS CE1 C 136.969 0.05 1 1220 111 111 HIS N N 126.347 0.011 1 1221 112 112 LYS H H 8.277 0.006 1 1222 112 112 LYS HA H 4.131 0.005 1 1223 112 112 LYS HB2 H 1.557 0.005 2 1224 112 112 LYS HB3 H 1.744 0.005 2 1225 112 112 LYS HG2 H 1.063 0.001 2 1226 112 112 LYS HG3 H 1.260 0.005 2 1227 112 112 LYS HD2 H 1.557 0.005 1 1228 112 112 LYS HD3 H 1.557 0.005 1 1229 112 112 LYS CA C 58.251 0.05 1 1230 112 112 LYS CB C 33.640 0.05 1 1231 112 112 LYS CG C 25.694 0.05 1 1232 112 112 LYS N N 128.644 0.004 1 stop_ save_