data_16970 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the Bem1p SH3-CI domain from L.elongisporus in complex with Ste20p peptide ; _BMRB_accession_number 16970 _BMRB_flat_file_name bmr16970.str _Entry_type original _Submission_date 2010-06-02 _Accession_date 2010-06-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gorelik Maryna . . 2 Muhandiram Ranjith . . 3 Davidson Alan R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 812 "13C chemical shifts" 546 "15N chemical shifts" 122 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-16 update BMRB 'update entry citation' 2010-07-01 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A Conserved residue in the yeast Bem1p SH3 domain maintains the high level of binding specificity required for function.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21489982 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gorelik Maryna . . 2 Stanger Karen . . 3 Davidson Alan R. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 286 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 19470 _Page_last 19477 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Bem1p SH3-CI domain with Ste20p' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Bud_emergence_protein_1 $Bud_emergence_protein_1 Peptide_from_Serine/Threonine_kinase_Ste20 $Peptide_from_Serine_Threonine_kinase_Ste20 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Bud_emergence_protein_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Bud_emergence_protein_1 _Molecular_mass 13772.617 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; MAPLFAVTLYEFKAERDDEL DVSPGENLSICAHYDYEWFI AKPINRLGGPGLVPVSYVRI IDLMDPAKYASVDTYDREQV MKIIDEFKIPTVEQWKDQTR RYKESSIQIGNGHGQSQGLE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 PRO 4 LEU 5 PHE 6 ALA 7 VAL 8 THR 9 LEU 10 TYR 11 GLU 12 PHE 13 LYS 14 ALA 15 GLU 16 ARG 17 ASP 18 ASP 19 GLU 20 LEU 21 ASP 22 VAL 23 SER 24 PRO 25 GLY 26 GLU 27 ASN 28 LEU 29 SER 30 ILE 31 CYS 32 ALA 33 HIS 34 TYR 35 ASP 36 TYR 37 GLU 38 TRP 39 PHE 40 ILE 41 ALA 42 LYS 43 PRO 44 ILE 45 ASN 46 ARG 47 LEU 48 GLY 49 GLY 50 PRO 51 GLY 52 LEU 53 VAL 54 PRO 55 VAL 56 SER 57 TYR 58 VAL 59 ARG 60 ILE 61 ILE 62 ASP 63 LEU 64 MET 65 ASP 66 PRO 67 ALA 68 LYS 69 TYR 70 ALA 71 SER 72 VAL 73 ASP 74 THR 75 TYR 76 ASP 77 ARG 78 GLU 79 GLN 80 VAL 81 MET 82 LYS 83 ILE 84 ILE 85 ASP 86 GLU 87 PHE 88 LYS 89 ILE 90 PRO 91 THR 92 VAL 93 GLU 94 GLN 95 TRP 96 LYS 97 ASP 98 GLN 99 THR 100 ARG 101 ARG 102 TYR 103 LYS 104 GLU 105 SER 106 SER 107 ILE 108 GLN 109 ILE 110 GLY 111 ASN 112 GLY 113 HIS 114 GLY 115 GLN 116 SER 117 GLN 118 GLY 119 LEU 120 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-10 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 PDB 2KYM "Solution Structure Of The Bem1p Sh3-Ci Domain From L.Elongisporus In Complex With Ste20p Peptide" 100.00 120 100.00 100.00 4.88e-83 GB EDK46053 "hypothetical protein LELG_04233 [Lodderomyces elongisporus NRRL YB-4239]" 96.67 451 100.00 100.00 5.54e-78 REF XP_001524262 "hypothetical protein LELG_04233 [Lodderomyces elongisporus NRRL YB-4239]" 96.67 451 100.00 100.00 5.54e-78 stop_ save_ save_Peptide_from_Serine_Threonine_kinase_Ste20 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Peptide_from_Serine/Threonine_kinase_Ste20 _Molecular_mass 1639.933 _Mol_thiol_state 'none present' _Details . _Residue_count 16 _Mol_residue_sequence GKFIPSRPAPKPPSSA loop_ _Residue_seq_code _Residue_label 1 GLY 2 LYS 3 PHE 4 ILE 5 PRO 6 SER 7 ARG 8 PRO 9 ALA 10 PRO 11 LYS 12 PRO 13 PRO 14 SER 15 SER 16 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17629 Ste20_peptide 100.00 16 100.00 100.00 3.43e+00 PDB 2KYM "Solution Structure Of The Bem1p Sh3-Ci Domain From L.Elongisporus In Complex With Ste20p Peptide" 100.00 16 100.00 100.00 3.43e+00 PDB 2LCS "Yeast Nbp2p Sh3 Domain In Complex With A Peptide From Ste20p" 100.00 16 100.00 100.00 3.43e+00 PDB 2RQW "Solution Structure Of Bem1p Sh3ci Domain Complexed With Ste20p-Prr Peptide" 100.00 24 100.00 100.00 1.98e+00 DBJ GAA23703 "K7_Ste20p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 939 100.00 100.00 2.46e+00 GB AAA35038 "serine/threonine protein kinase [Saccharomyces cerevisiae]" 100.00 939 100.00 100.00 2.41e+00 GB AAA35111 "protein kinase [Saccharomyces cerevisiae]" 100.00 939 100.00 100.00 2.48e+00 GB AAB69747 "Ste20p: Protein kinase; component of the G-protein-coupled pheromone response pathway [Saccharomyces cerevisiae]" 100.00 939 100.00 100.00 2.48e+00 GB AHY77690 "Ste20p [Saccharomyces cerevisiae YJM993]" 100.00 939 100.00 100.00 2.48e+00 GB EDN62227 "PAK family kinase [Saccharomyces cerevisiae YJM789]" 100.00 939 100.00 100.00 2.48e+00 REF NP_011856 "Ste20p [Saccharomyces cerevisiae S288c]" 100.00 939 100.00 100.00 2.48e+00 SP Q03497 "RecName: Full=Serine/threonine-protein kinase STE20 [Saccharomyces cerevisiae S288c]" 100.00 939 100.00 100.00 2.48e+00 TPG DAA06681 "TPA: mitogen-activated protein kinase kinase kinase kinase STE20 [Saccharomyces cerevisiae S288c]" 100.00 939 100.00 100.00 2.48e+00 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $Bud_emergence_protein_1 ascomycetes 36914 Eukaryota Fungi Lodderomyces elongisporus 'NRRL YB-4239' LELG_04233 $Peptide_from_Serine_Threonine_kinase_Ste20 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae . STE20 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 $Bud_emergence_protein_1 'recombinant technology' . . . . 'PET 21' $Peptide_from_Serine_Threonine_kinase_Ste20 'chemical synthesis' . . . . . 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 $Bud_emergence_protein_1 0.7 mM '[U-99% 13C; U-99% 15N]' $Peptide_from_Serine_Threonine_kinase_Ste20 1.5 mM 'natural abundance' PMSF 0.5 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' HEPES 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Bud_emergence_protein_1 0.7 mM '[U-99% 13C; U-99% 15N]' $Peptide_from_Serine_Threonine_kinase_Ste20 1.5 mM 'natural abundance' PMSF 0.5 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' HEPES 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Bud_emergence_protein_1 0.5 mM '[U-99% 13C; U-99% 15N]' $Peptide_from_Serine_Threonine_kinase_Ste20 0.5 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Bud_emergence_protein_1 0.5 mM '[U-99% 13C; U-99% 15N]' $Peptide_from_Serine_Threonine_kinase_Ste20 0.5 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_15N_C13_filtered_2D_1H-1H_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '15N C13 filtered 2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_15N_C13_filtered_2D_1H-1H_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '15N C13 filtered 2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_15N_C13_filtered_2D_1H-1H_COSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '15N C13 filtered 2D 1H-1H COSY' _Sample_label $sample_4 save_ save_13C_half-filtered_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '13C half-filtered 1H-13C NOESY' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.8 . pH pressure 1 . atm temperature 293 . 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_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CYANA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCA' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '15N C13 filtered 2D 1H-1H TOCSY' '15N C13 filtered 2D 1H-1H NOESY' '15N C13 filtered 2D 1H-1H COSY' '13C half-filtered 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Bud_emergence_protein_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET H H 8.424 0.020 1 2 1 1 MET HA H 3.995 0.020 1 3 1 1 MET HB2 H 2.112 0.020 2 4 1 1 MET HB3 H 2.112 0.020 2 5 1 1 MET HE H 2.070 0.020 1 6 1 1 MET HG2 H 2.645 0.020 2 7 1 1 MET HG3 H 2.645 0.020 2 8 1 1 MET C C 175.399 0.400 1 9 1 1 MET CA C 55.179 0.400 1 10 1 1 MET CB C 34.250 0.400 1 11 1 1 MET CE C 17.232 0.400 1 12 1 1 MET CG C 31.150 0.400 1 13 1 1 MET N N 128.836 0.400 1 14 2 2 ALA H H 8.481 0.020 1 15 2 2 ALA HA H 4.736 0.020 1 16 2 2 ALA HB H 1.463 0.020 1 17 2 2 ALA C C 174.778 0.400 1 18 2 2 ALA CA C 50.363 0.400 1 19 2 2 ALA CB C 18.816 0.400 1 20 2 2 ALA N N 128.205 0.400 1 21 3 3 PRO HA H 4.342 0.020 1 22 3 3 PRO HB2 H 2.106 0.020 2 23 3 3 PRO HB3 H 1.681 0.020 2 24 3 3 PRO HD2 H 3.852 0.020 2 25 3 3 PRO HD3 H 3.750 0.020 2 26 3 3 PRO HG2 H 2.090 0.020 2 27 3 3 PRO HG3 H 2.050 0.020 2 28 3 3 PRO C C 174.454 0.400 1 29 3 3 PRO CA C 62.789 0.400 1 30 3 3 PRO CB C 32.090 0.400 1 31 3 3 PRO CD C 50.359 0.400 1 32 3 3 PRO CG C 27.520 0.400 1 33 4 4 LEU H H 8.033 0.020 1 34 4 4 LEU HA H 4.381 0.020 1 35 4 4 LEU HB2 H 1.263 0.020 2 36 4 4 LEU HB3 H 1.263 0.020 2 37 4 4 LEU HD1 H 0.178 0.020 2 38 4 4 LEU HD2 H 0.001 0.020 2 39 4 4 LEU HG H 1.035 0.020 1 40 4 4 LEU C C 174.361 0.400 1 41 4 4 LEU CA C 53.616 0.400 1 42 4 4 LEU CB C 44.869 0.400 1 43 4 4 LEU CD1 C 25.430 0.400 1 44 4 4 LEU CD2 C 22.590 0.400 1 45 4 4 LEU CG C 26.230 0.400 1 46 4 4 LEU N N 122.392 0.400 1 47 5 5 PHE H H 8.384 0.020 1 48 5 5 PHE HA H 5.270 0.020 1 49 5 5 PHE HB2 H 3.066 0.020 2 50 5 5 PHE HB3 H 2.894 0.020 2 51 5 5 PHE HD1 H 7.230 0.020 1 52 5 5 PHE HD2 H 7.230 0.020 1 53 5 5 PHE HE1 H 7.220 0.020 1 54 5 5 PHE HE2 H 7.220 0.020 1 55 5 5 PHE C C 173.452 0.400 1 56 5 5 PHE CA C 56.181 0.400 1 57 5 5 PHE CB C 42.140 0.400 1 58 5 5 PHE CD1 C 133.030 0.400 1 59 5 5 PHE CD2 C 133.030 0.400 1 60 5 5 PHE CE1 C 130.610 0.400 1 61 5 5 PHE CE2 C 130.610 0.400 1 62 5 5 PHE N N 123.720 0.400 1 63 6 6 ALA H H 8.835 0.020 1 64 6 6 ALA HA H 5.284 0.020 1 65 6 6 ALA HB H 1.016 0.020 1 66 6 6 ALA C C 174.963 0.400 1 67 6 6 ALA CA C 50.345 0.400 1 68 6 6 ALA CB C 23.582 0.400 1 69 6 6 ALA N N 119.668 0.400 1 70 7 7 VAL H H 9.103 0.020 1 71 7 7 VAL HA H 5.278 0.020 1 72 7 7 VAL HB H 1.914 0.020 1 73 7 7 VAL HG1 H 0.867 0.020 2 74 7 7 VAL HG2 H 0.892 0.020 2 75 7 7 VAL C C 175.264 0.400 1 76 7 7 VAL CA C 58.812 0.400 1 77 7 7 VAL CB C 34.856 0.400 1 78 7 7 VAL CG1 C 19.868 0.400 1 79 7 7 VAL CG2 C 21.530 0.400 1 80 7 7 VAL N N 119.401 0.400 1 81 8 8 THR H H 8.559 0.020 1 82 8 8 THR HA H 4.395 0.020 1 83 8 8 THR HB H 4.442 0.020 1 84 8 8 THR HG2 H 1.284 0.020 1 85 8 8 THR C C 176.468 0.400 1 86 8 8 THR CA C 62.960 0.400 1 87 8 8 THR CB C 68.778 0.400 1 88 8 8 THR CG2 C 24.329 0.400 1 89 8 8 THR N N 119.208 0.400 1 90 9 9 LEU H H 9.413 0.020 1 91 9 9 LEU HA H 4.086 0.020 1 92 9 9 LEU HB2 H 0.725 0.020 2 93 9 9 LEU HB3 H 0.281 0.020 2 94 9 9 LEU HD1 H 0.619 0.020 2 95 9 9 LEU HD2 H 0.619 0.020 2 96 9 9 LEU HG H 1.219 0.020 1 97 9 9 LEU C C 175.831 0.400 1 98 9 9 LEU CA C 55.389 0.400 1 99 9 9 LEU CB C 43.351 0.400 1 100 9 9 LEU CD1 C 22.250 0.400 1 101 9 9 LEU CD2 C 22.250 0.400 1 102 9 9 LEU CG C 26.618 0.400 1 103 9 9 LEU N N 125.660 0.400 1 104 10 10 TYR H H 6.812 0.020 1 105 10 10 TYR HA H 4.920 0.020 1 106 10 10 TYR HB2 H 2.356 0.020 2 107 10 10 TYR HB3 H 3.176 0.020 2 108 10 10 TYR HD1 H 6.578 0.020 1 109 10 10 TYR HD2 H 6.578 0.020 1 110 10 10 TYR HE1 H 6.696 0.020 1 111 10 10 TYR HE2 H 6.696 0.020 1 112 10 10 TYR C C 173.049 0.400 1 113 10 10 TYR CA C 53.449 0.400 1 114 10 10 TYR CB C 42.187 0.400 1 115 10 10 TYR CD1 C 134.952 0.400 1 116 10 10 TYR CD2 C 134.952 0.400 1 117 10 10 TYR CE1 C 118.850 0.400 1 118 10 10 TYR CE2 C 118.850 0.400 1 119 10 10 TYR N N 113.514 0.400 1 120 11 11 GLU H H 8.538 0.020 1 121 11 11 GLU HA H 4.386 0.020 1 122 11 11 GLU HB2 H 2.174 0.020 2 123 11 11 GLU HB3 H 2.098 0.020 2 124 11 11 GLU HG2 H 2.439 0.020 2 125 11 11 GLU HG3 H 2.221 0.020 2 126 11 11 GLU C C 175.127 0.400 1 127 11 11 GLU CA C 56.585 0.400 1 128 11 11 GLU CB C 30.925 0.400 1 129 11 11 GLU CG C 36.650 0.400 1 130 11 11 GLU N N 118.647 0.400 1 131 12 12 PHE H H 8.696 0.020 1 132 12 12 PHE HA H 5.058 0.020 1 133 12 12 PHE HB2 H 3.184 0.020 2 134 12 12 PHE HB3 H 3.085 0.020 2 135 12 12 PHE HD1 H 7.391 0.020 1 136 12 12 PHE HD2 H 7.391 0.020 1 137 12 12 PHE HE1 H 7.340 0.020 1 138 12 12 PHE HE2 H 7.340 0.020 1 139 12 12 PHE C C 173.019 0.400 1 140 12 12 PHE CA C 57.361 0.400 1 141 12 12 PHE CB C 41.490 0.400 1 142 12 12 PHE CD1 C 133.910 0.400 1 143 12 12 PHE CD2 C 133.910 0.400 1 144 12 12 PHE CE1 C 130.610 0.400 1 145 12 12 PHE CE2 C 130.610 0.400 1 146 12 12 PHE N N 126.216 0.400 1 147 13 13 LYS H H 7.889 0.020 1 148 13 13 LYS HA H 4.612 0.020 1 149 13 13 LYS HB2 H 1.552 0.020 2 150 13 13 LYS HB3 H 1.511 0.020 2 151 13 13 LYS HD2 H 1.644 0.020 2 152 13 13 LYS HD3 H 1.644 0.020 2 153 13 13 LYS HE2 H 2.955 0.020 2 154 13 13 LYS HE3 H 2.955 0.020 2 155 13 13 LYS HG2 H 1.341 0.020 2 156 13 13 LYS HG3 H 1.282 0.020 2 157 13 13 LYS C C 174.351 0.400 1 158 13 13 LYS CA C 53.219 0.400 1 159 13 13 LYS CB C 32.669 0.400 1 160 13 13 LYS CD C 28.541 0.400 1 161 13 13 LYS CE C 41.790 0.400 1 162 13 13 LYS CG C 24.301 0.400 1 163 13 13 LYS N N 128.129 0.400 1 164 14 14 ALA H H 8.566 0.020 1 165 14 14 ALA HA H 4.055 0.020 1 166 14 14 ALA HB H 1.279 0.020 1 167 14 14 ALA C C 178.882 0.400 1 168 14 14 ALA CA C 52.529 0.400 1 169 14 14 ALA CB C 20.566 0.400 1 170 14 14 ALA N N 126.865 0.400 1 171 15 15 GLU H H 9.189 0.020 1 172 15 15 GLU HA H 4.424 0.020 1 173 15 15 GLU HB2 H 1.673 0.020 2 174 15 15 GLU HB3 H 1.673 0.020 2 175 15 15 GLU HG2 H 2.205 0.020 2 176 15 15 GLU HG3 H 2.113 0.020 2 177 15 15 GLU C C 175.640 0.400 1 178 15 15 GLU CA C 55.849 0.400 1 179 15 15 GLU CB C 32.058 0.400 1 180 15 15 GLU CG C 36.516 0.400 1 181 15 15 GLU N N 120.687 0.400 1 182 16 16 ARG H H 7.345 0.020 1 183 16 16 ARG HA H 4.621 0.020 1 184 16 16 ARG HB2 H 1.572 0.020 2 185 16 16 ARG HB3 H 1.962 0.020 2 186 16 16 ARG HD2 H 3.287 0.020 2 187 16 16 ARG HD3 H 3.137 0.020 2 188 16 16 ARG HG2 H 1.546 0.020 2 189 16 16 ARG HG3 H 1.474 0.020 2 190 16 16 ARG C C 176.587 0.400 1 191 16 16 ARG CA C 52.868 0.400 1 192 16 16 ARG CB C 33.925 0.400 1 193 16 16 ARG CD C 42.670 0.400 1 194 16 16 ARG CG C 26.950 0.400 1 195 16 16 ARG N N 117.608 0.400 1 196 17 17 ASP H H 8.517 0.020 1 197 17 17 ASP HA H 4.308 0.020 1 198 17 17 ASP HB2 H 2.559 0.020 2 199 17 17 ASP HB3 H 2.559 0.020 2 200 17 17 ASP C C 175.870 0.400 1 201 17 17 ASP CA C 56.519 0.400 1 202 17 17 ASP CB C 40.480 0.400 1 203 17 17 ASP N N 120.300 0.400 1 204 18 18 ASP H H 8.496 0.020 1 205 18 18 ASP HA H 4.475 0.020 1 206 18 18 ASP HB2 H 2.790 0.020 2 207 18 18 ASP HB3 H 2.433 0.020 2 208 18 18 ASP C C 175.671 0.400 1 209 18 18 ASP CA C 54.350 0.400 1 210 18 18 ASP CB C 39.439 0.400 1 211 18 18 ASP N N 114.058 0.400 1 212 19 19 GLU H H 7.532 0.020 1 213 19 19 GLU HA H 4.808 0.020 1 214 19 19 GLU HB2 H 2.339 0.020 2 215 19 19 GLU HB3 H 2.301 0.020 2 216 19 19 GLU C C 175.069 0.400 1 217 19 19 GLU CA C 56.099 0.400 1 218 19 19 GLU CB C 31.910 0.400 1 219 19 19 GLU N N 118.769 0.400 1 220 20 20 LEU H H 9.164 0.020 1 221 20 20 LEU HA H 4.588 0.020 1 222 20 20 LEU HB2 H 1.959 0.020 2 223 20 20 LEU HB3 H 1.959 0.020 2 224 20 20 LEU HD1 H 0.875 0.020 2 225 20 20 LEU HD2 H 0.636 0.020 2 226 20 20 LEU HG H 1.511 0.020 1 227 20 20 LEU C C 173.296 0.400 1 228 20 20 LEU CA C 53.429 0.400 1 229 20 20 LEU CB C 45.608 0.400 1 230 20 20 LEU CD1 C 24.466 0.400 1 231 20 20 LEU CD2 C 26.320 0.400 1 232 20 20 LEU CG C 26.200 0.400 1 233 20 20 LEU N N 126.537 0.400 1 234 21 21 ASP H H 8.012 0.020 1 235 21 21 ASP HA H 5.117 0.020 1 236 21 21 ASP HB2 H 2.739 0.020 2 237 21 21 ASP HB3 H 2.549 0.020 2 238 21 21 ASP C C 177.619 0.400 1 239 21 21 ASP CA C 54.928 0.400 1 240 21 21 ASP CB C 42.656 0.400 1 241 21 21 ASP N N 123.389 0.400 1 242 22 22 VAL H H 8.961 0.020 1 243 22 22 VAL HA H 4.772 0.020 1 244 22 22 VAL HB H 2.499 0.020 1 245 22 22 VAL HG1 H 1.263 0.020 2 246 22 22 VAL HG2 H 0.954 0.020 2 247 22 22 VAL C C 175.153 0.400 1 248 22 22 VAL CA C 60.157 0.400 1 249 22 22 VAL CB C 36.803 0.400 1 250 22 22 VAL CG1 C 20.329 0.400 1 251 22 22 VAL CG2 C 23.803 0.400 1 252 22 22 VAL N N 115.176 0.400 1 253 23 23 SER H H 9.190 0.020 1 254 23 23 SER HA H 5.028 0.020 1 255 23 23 SER HB2 H 3.983 0.020 2 256 23 23 SER HB3 H 3.621 0.020 2 257 23 23 SER C C 171.618 0.400 1 258 23 23 SER CA C 56.587 0.400 1 259 23 23 SER CB C 63.278 0.400 1 260 23 23 SER N N 119.367 0.400 1 261 24 24 PRO HA H 3.749 0.020 1 262 24 24 PRO HB2 H 1.830 0.020 2 263 24 24 PRO HB3 H 1.934 0.020 2 264 24 24 PRO HD2 H 3.791 0.020 2 265 24 24 PRO HD3 H 3.639 0.020 2 266 24 24 PRO HG2 H 1.892 0.020 2 267 24 24 PRO HG3 H 2.232 0.020 2 268 24 24 PRO C C 176.802 0.400 1 269 24 24 PRO CA C 63.649 0.400 1 270 24 24 PRO CB C 31.560 0.400 1 271 24 24 PRO CD C 50.699 0.400 1 272 24 24 PRO CG C 28.190 0.400 1 273 25 25 GLY H H 8.639 0.020 1 274 25 25 GLY HA2 H 3.492 0.020 2 275 25 25 GLY HA3 H 4.149 0.020 2 276 25 25 GLY C C 174.375 0.400 1 277 25 25 GLY CA C 45.479 0.400 1 278 25 25 GLY N N 111.820 0.400 1 279 26 26 GLU H H 8.157 0.020 1 280 26 26 GLU HA H 4.532 0.020 1 281 26 26 GLU HB2 H 2.234 0.020 2 282 26 26 GLU HB3 H 1.873 0.020 2 283 26 26 GLU HG2 H 2.467 0.020 2 284 26 26 GLU HG3 H 2.024 0.020 2 285 26 26 GLU C C 176.125 0.400 1 286 26 26 GLU CA C 57.179 0.400 1 287 26 26 GLU CB C 31.950 0.400 1 288 26 26 GLU CG C 37.940 0.400 1 289 26 26 GLU N N 118.953 0.400 1 290 27 27 ASN H H 9.036 0.020 1 291 27 27 ASN HA H 5.483 0.020 1 292 27 27 ASN HB2 H 2.718 0.020 2 293 27 27 ASN HB3 H 2.507 0.020 2 294 27 27 ASN HD21 H 7.187 0.020 2 295 27 27 ASN HD22 H 6.738 0.020 2 296 27 27 ASN C C 175.387 0.400 1 297 27 27 ASN CA C 53.054 0.400 1 298 27 27 ASN CB C 39.620 0.400 1 299 27 27 ASN N N 122.372 0.400 1 300 27 27 ASN ND2 N 108.978 0.400 1 301 28 28 LEU H H 9.648 0.020 1 302 28 28 LEU HA H 5.108 0.020 1 303 28 28 LEU HB2 H 1.406 0.020 2 304 28 28 LEU HB3 H 1.234 0.020 2 305 28 28 LEU HD1 H 0.607 0.020 2 306 28 28 LEU HD2 H 0.627 0.020 2 307 28 28 LEU C C 175.710 0.400 1 308 28 28 LEU CA C 53.149 0.400 1 309 28 28 LEU CB C 46.640 0.400 1 310 28 28 LEU CD1 C 22.250 0.400 1 311 28 28 LEU CD2 C 26.320 0.400 1 312 28 28 LEU N N 122.421 0.400 1 313 29 29 SER H H 9.046 0.020 1 314 29 29 SER HA H 4.790 0.020 1 315 29 29 SER HB2 H 3.697 0.020 2 316 29 29 SER HB3 H 3.672 0.020 2 317 29 29 SER C C 174.277 0.400 1 318 29 29 SER CA C 56.689 0.400 1 319 29 29 SER CB C 64.429 0.400 1 320 29 29 SER N N 115.172 0.400 1 321 30 30 ILE H H 8.154 0.020 1 322 30 30 ILE HA H 3.998 0.020 1 323 30 30 ILE HB H 1.392 0.020 1 324 30 30 ILE HD1 H -0.080 0.020 1 325 30 30 ILE HG12 H 0.554 0.020 2 326 30 30 ILE HG13 H 0.414 0.020 2 327 30 30 ILE HG2 H 0.055 0.020 1 328 30 30 ILE C C 175.303 0.400 1 329 30 30 ILE CA C 59.419 0.400 1 330 30 30 ILE CB C 36.510 0.400 1 331 30 30 ILE CD1 C 10.612 0.400 1 332 30 30 ILE CG1 C 26.600 0.400 1 333 30 30 ILE CG2 C 18.328 0.400 1 334 30 30 ILE N N 124.915 0.400 1 335 31 31 CYS H H 8.649 0.020 1 336 31 31 CYS HA H 4.296 0.020 1 337 31 31 CYS HB2 H 1.685 0.020 2 338 31 31 CYS HB3 H 2.103 0.020 2 339 31 31 CYS C C 173.090 0.400 1 340 31 31 CYS CA C 58.400 0.400 1 341 31 31 CYS CB C 28.820 0.400 1 342 31 31 CYS N N 122.342 0.400 1 343 32 32 ALA H H 7.315 0.020 1 344 32 32 ALA HA H 4.919 0.020 1 345 32 32 ALA HB H 0.748 0.020 1 346 32 32 ALA C C 175.703 0.400 1 347 32 32 ALA CA C 51.347 0.400 1 348 32 32 ALA CB C 21.521 0.400 1 349 32 32 ALA N N 115.303 0.400 1 350 33 33 HIS H H 8.976 0.020 1 351 33 33 HIS HA H 5.756 0.020 1 352 33 33 HIS HB2 H 3.079 0.020 2 353 33 33 HIS HB3 H 2.736 0.020 2 354 33 33 HIS HD2 H 6.615 0.020 1 355 33 33 HIS HE1 H 6.085 0.020 1 356 33 33 HIS C C 171.885 0.400 1 357 33 33 HIS CA C 54.770 0.400 1 358 33 33 HIS CB C 37.197 0.400 1 359 33 33 HIS CD2 C 118.200 0.400 1 360 33 33 HIS CE1 C 137.893 0.400 1 361 33 33 HIS N N 118.030 0.400 1 362 34 34 TYR H H 9.123 0.020 1 363 34 34 TYR HA H 4.593 0.020 1 364 34 34 TYR HB2 H 2.559 0.020 2 365 34 34 TYR HB3 H 3.044 0.020 2 366 34 34 TYR HD1 H 7.191 0.020 1 367 34 34 TYR HD2 H 7.191 0.020 1 368 34 34 TYR HE1 H 6.998 0.020 1 369 34 34 TYR HE2 H 6.998 0.020 1 370 34 34 TYR C C 174.564 0.400 1 371 34 34 TYR CA C 57.509 0.400 1 372 34 34 TYR CB C 41.442 0.400 1 373 34 34 TYR CD1 C 134.469 0.400 1 374 34 34 TYR CD2 C 134.469 0.400 1 375 34 34 TYR CE1 C 120.100 0.400 1 376 34 34 TYR CE2 C 120.100 0.400 1 377 34 34 TYR N N 121.040 0.400 1 378 35 35 ASP H H 8.847 0.020 1 379 35 35 ASP HA H 4.131 0.020 1 380 35 35 ASP HB2 H 3.044 0.020 2 381 35 35 ASP HB3 H 2.036 0.020 2 382 35 35 ASP C C 173.477 0.400 1 383 35 35 ASP CA C 55.339 0.400 1 384 35 35 ASP CB C 40.970 0.400 1 385 35 35 ASP N N 129.040 0.400 1 386 36 36 TYR H H 10.305 0.020 1 387 36 36 TYR HA H 3.367 0.020 1 388 36 36 TYR HB2 H 3.204 0.020 2 389 36 36 TYR HB3 H 2.940 0.020 2 390 36 36 TYR HD1 H 6.698 0.020 1 391 36 36 TYR HD2 H 6.698 0.020 1 392 36 36 TYR HE1 H 6.744 0.020 1 393 36 36 TYR HE2 H 6.744 0.020 1 394 36 36 TYR C C 173.600 0.400 1 395 36 36 TYR CA C 59.413 0.400 1 396 36 36 TYR CB C 35.390 0.400 1 397 36 36 TYR CD1 C 134.280 0.400 1 398 36 36 TYR CD2 C 134.280 0.400 1 399 36 36 TYR CE1 C 119.500 0.400 1 400 36 36 TYR CE2 C 119.500 0.400 1 401 36 36 TYR N N 113.032 0.400 1 402 37 37 GLU H H 8.551 0.020 1 403 37 37 GLU HA H 4.482 0.020 1 404 37 37 GLU HB2 H 2.156 0.020 2 405 37 37 GLU HB3 H 2.156 0.020 2 406 37 37 GLU HG2 H 2.436 0.020 2 407 37 37 GLU HG3 H 2.237 0.020 2 408 37 37 GLU C C 177.206 0.400 1 409 37 37 GLU CA C 57.057 0.400 1 410 37 37 GLU CB C 33.268 0.400 1 411 37 37 GLU CG C 36.877 0.400 1 412 37 37 GLU N N 116.227 0.400 1 413 38 38 TRP H H 8.040 0.020 1 414 38 38 TRP HA H 4.998 0.020 1 415 38 38 TRP HB2 H 2.936 0.020 2 416 38 38 TRP HB3 H 3.226 0.020 2 417 38 38 TRP HD1 H 7.456 0.020 1 418 38 38 TRP HE1 H 9.925 0.020 1 419 38 38 TRP HE3 H 7.115 0.020 1 420 38 38 TRP HH2 H 7.068 0.020 1 421 38 38 TRP HZ2 H 7.453 0.020 1 422 38 38 TRP HZ3 H 6.641 0.020 1 423 38 38 TRP C C 175.595 0.400 1 424 38 38 TRP CA C 55.969 0.400 1 425 38 38 TRP CB C 33.510 0.400 1 426 38 38 TRP CD1 C 129.200 0.400 1 427 38 38 TRP CE3 C 121.050 0.400 1 428 38 38 TRP CH2 C 125.115 0.400 1 429 38 38 TRP CZ2 C 116.105 0.400 1 430 38 38 TRP CZ3 C 121.800 0.400 1 431 38 38 TRP N N 119.887 0.400 1 432 38 38 TRP NE1 N 130.475 0.400 1 433 39 39 PHE H H 9.766 0.020 1 434 39 39 PHE HA H 5.835 0.020 1 435 39 39 PHE HB2 H 2.637 0.020 2 436 39 39 PHE HB3 H 3.008 0.020 2 437 39 39 PHE HD1 H 7.163 0.020 1 438 39 39 PHE HD2 H 7.163 0.020 1 439 39 39 PHE HE1 H 6.946 0.020 1 440 39 39 PHE HE2 H 6.946 0.020 1 441 39 39 PHE HZ H 6.764 0.020 1 442 39 39 PHE C C 176.278 0.400 1 443 39 39 PHE CA C 54.779 0.400 1 444 39 39 PHE CB C 41.640 0.400 1 445 39 39 PHE CD1 C 132.600 0.400 1 446 39 39 PHE CD2 C 132.600 0.400 1 447 39 39 PHE CE1 C 132.111 0.400 1 448 39 39 PHE CE2 C 132.111 0.400 1 449 39 39 PHE CZ C 129.677 0.400 1 450 39 39 PHE N N 119.004 0.400 1 451 40 40 ILE H H 8.098 0.020 1 452 40 40 ILE HA H 4.314 0.020 1 453 40 40 ILE HB H 0.953 0.020 1 454 40 40 ILE HD1 H 0.465 0.020 1 455 40 40 ILE HG12 H 0.870 0.020 2 456 40 40 ILE HG13 H 0.792 0.020 2 457 40 40 ILE HG2 H -0.331 0.020 1 458 40 40 ILE C C 174.375 0.400 1 459 40 40 ILE CA C 59.749 0.400 1 460 40 40 ILE CB C 35.520 0.400 1 461 40 40 ILE CD1 C 12.128 0.400 1 462 40 40 ILE CG1 C 27.740 0.400 1 463 40 40 ILE CG2 C 17.870 0.400 1 464 40 40 ILE N N 118.322 0.400 1 465 41 41 ALA H H 9.393 0.020 1 466 41 41 ALA HA H 5.416 0.020 1 467 41 41 ALA HB H 1.167 0.020 1 468 41 41 ALA C C 174.850 0.400 1 469 41 41 ALA CA C 49.682 0.400 1 470 41 41 ALA CB C 25.638 0.400 1 471 41 41 ALA N N 130.698 0.400 1 472 42 42 LYS H H 8.746 0.020 1 473 42 42 LYS HA H 4.957 0.020 1 474 42 42 LYS HB2 H 1.909 0.020 2 475 42 42 LYS HB3 H 1.569 0.020 2 476 42 42 LYS HD2 H 1.626 0.020 2 477 42 42 LYS HD3 H 1.626 0.020 2 478 42 42 LYS HE2 H 2.992 0.020 2 479 42 42 LYS HE3 H 2.992 0.020 2 480 42 42 LYS HG2 H 1.492 0.020 2 481 42 42 LYS HG3 H 1.492 0.020 2 482 42 42 LYS C C 173.268 0.400 1 483 42 42 LYS CA C 52.579 0.400 1 484 42 42 LYS CB C 36.470 0.400 1 485 42 42 LYS CD C 29.160 0.400 1 486 42 42 LYS CE C 41.910 0.400 1 487 42 42 LYS CG C 24.780 0.400 1 488 42 42 LYS N N 117.901 0.400 1 489 43 43 PRO HA H 4.797 0.020 1 490 43 43 PRO HB2 H 2.233 0.020 2 491 43 43 PRO HB3 H 2.198 0.020 2 492 43 43 PRO HD2 H 3.910 0.020 2 493 43 43 PRO HD3 H 3.514 0.020 2 494 43 43 PRO HG2 H 2.010 0.020 2 495 43 43 PRO HG3 H 2.010 0.020 2 496 43 43 PRO C C 176.058 0.400 1 497 43 43 PRO CA C 63.154 0.400 1 498 43 43 PRO CB C 32.400 0.400 1 499 43 43 PRO CD C 50.895 0.400 1 500 43 43 PRO CG C 27.114 0.400 1 501 44 44 ILE H H 7.739 0.020 1 502 44 44 ILE HA H 4.288 0.020 1 503 44 44 ILE HB H 1.778 0.020 1 504 44 44 ILE HD1 H 0.766 0.020 1 505 44 44 ILE HG12 H 1.445 0.020 2 506 44 44 ILE HG13 H 1.015 0.020 2 507 44 44 ILE HG2 H 0.939 0.020 1 508 44 44 ILE C C 177.195 0.400 1 509 44 44 ILE CA C 62.526 0.400 1 510 44 44 ILE CB C 39.015 0.400 1 511 44 44 ILE CD1 C 13.681 0.400 1 512 44 44 ILE CG1 C 27.480 0.400 1 513 44 44 ILE CG2 C 17.962 0.400 1 514 44 44 ILE N N 118.520 0.400 1 515 45 45 ASN H H 9.273 0.020 1 516 45 45 ASN HA H 5.014 0.020 1 517 45 45 ASN HB2 H 2.680 0.020 2 518 45 45 ASN HB3 H 3.155 0.020 2 519 45 45 ASN HD21 H 7.867 0.020 2 520 45 45 ASN HD22 H 7.217 0.020 2 521 45 45 ASN C C 173.615 0.400 1 522 45 45 ASN CA C 53.623 0.400 1 523 45 45 ASN CB C 39.921 0.400 1 524 45 45 ASN N N 117.622 0.400 1 525 45 45 ASN ND2 N 112.560 0.400 1 526 46 46 ARG H H 7.366 0.020 1 527 46 46 ARG HA H 4.650 0.020 1 528 46 46 ARG HB2 H 2.125 0.020 2 529 46 46 ARG HB3 H 1.838 0.020 2 530 46 46 ARG HD2 H 3.172 0.020 2 531 46 46 ARG HD3 H 3.061 0.020 2 532 46 46 ARG HE H 9.448 0.020 1 533 46 46 ARG HG2 H 1.519 0.020 2 534 46 46 ARG HG3 H 1.461 0.020 2 535 46 46 ARG C C 174.218 0.400 1 536 46 46 ARG CA C 54.372 0.400 1 537 46 46 ARG CB C 31.870 0.400 1 538 46 46 ARG CD C 43.570 0.400 1 539 46 46 ARG CG C 25.700 0.400 1 540 46 46 ARG N N 113.592 0.400 1 541 46 46 ARG NE N 88.096 0.400 1 542 47 47 LEU H H 8.244 0.020 1 543 47 47 LEU HA H 4.424 0.020 1 544 47 47 LEU HB2 H 1.719 0.020 2 545 47 47 LEU HB3 H 1.573 0.020 2 546 47 47 LEU HD1 H 0.951 0.020 2 547 47 47 LEU HD2 H 0.906 0.020 2 548 47 47 LEU HG H 1.714 0.020 1 549 47 47 LEU C C 177.300 0.400 1 550 47 47 LEU CA C 55.208 0.400 1 551 47 47 LEU CB C 42.390 0.400 1 552 47 47 LEU CD1 C 25.016 0.400 1 553 47 47 LEU CD2 C 23.350 0.400 1 554 47 47 LEU CG C 27.250 0.400 1 555 47 47 LEU N N 119.086 0.400 1 556 48 48 GLY H H 8.139 0.020 1 557 48 48 GLY HA2 H 4.371 0.020 2 558 48 48 GLY HA3 H 3.922 0.020 2 559 48 48 GLY C C 173.814 0.400 1 560 48 48 GLY CA C 44.120 0.400 1 561 48 48 GLY N N 108.892 0.400 1 562 49 49 GLY H H 8.745 0.020 1 563 49 49 GLY HA2 H 4.072 0.020 2 564 49 49 GLY HA3 H 3.560 0.020 2 565 49 49 GLY C C 171.260 0.400 1 566 49 49 GLY CA C 44.645 0.400 1 567 49 49 GLY N N 105.605 0.400 1 568 50 50 PRO HA H 5.038 0.020 1 569 50 50 PRO HB2 H 2.081 0.020 2 570 50 50 PRO HB3 H 1.661 0.020 2 571 50 50 PRO HD2 H 3.867 0.020 2 572 50 50 PRO HD3 H 3.699 0.020 2 573 50 50 PRO HG2 H 2.024 0.020 2 574 50 50 PRO HG3 H 2.024 0.020 2 575 50 50 PRO C C 175.391 0.400 1 576 50 50 PRO CA C 61.669 0.400 1 577 50 50 PRO CB C 35.390 0.400 1 578 50 50 PRO CD C 50.839 0.400 1 579 50 50 PRO CG C 24.811 0.400 1 580 51 51 GLY H H 8.768 0.020 1 581 51 51 GLY HA2 H 4.525 0.020 2 582 51 51 GLY HA3 H 4.007 0.020 2 583 51 51 GLY C C 171.065 0.400 1 584 51 51 GLY CA C 45.995 0.400 1 585 51 51 GLY N N 104.632 0.400 1 586 52 52 LEU H H 9.516 0.020 1 587 52 52 LEU HA H 5.282 0.020 1 588 52 52 LEU HB2 H 1.602 0.020 2 589 52 52 LEU HB3 H 1.431 0.020 2 590 52 52 LEU HD1 H 0.530 0.020 2 591 52 52 LEU HD2 H 0.120 0.020 2 592 52 52 LEU HG H 1.409 0.020 1 593 52 52 LEU C C 176.658 0.400 1 594 52 52 LEU CA C 55.066 0.400 1 595 52 52 LEU CB C 44.850 0.400 1 596 52 52 LEU CD1 C 23.684 0.400 1 597 52 52 LEU CD2 C 24.795 0.400 1 598 52 52 LEU CG C 27.377 0.400 1 599 52 52 LEU N N 121.124 0.400 1 600 53 53 VAL H H 9.321 0.020 1 601 53 53 VAL HA H 4.562 0.020 1 602 53 53 VAL HB H 1.874 0.020 1 603 53 53 VAL HG1 H 0.893 0.020 2 604 53 53 VAL HG2 H 0.870 0.020 2 605 53 53 VAL C C 172.426 0.400 1 606 53 53 VAL CA C 58.147 0.400 1 607 53 53 VAL CB C 36.898 0.400 1 608 53 53 VAL CG1 C 20.877 0.400 1 609 53 53 VAL CG2 C 21.613 0.400 1 610 53 53 VAL N N 117.969 0.400 1 611 54 54 PRO HA H 3.802 0.020 1 612 54 54 PRO C C 177.119 0.400 1 613 54 54 PRO CA C 62.955 0.400 1 614 55 55 VAL H H 7.684 0.020 1 615 55 55 VAL HA H 3.219 0.020 1 616 55 55 VAL HB H 1.456 0.020 1 617 55 55 VAL HG1 H -0.541 0.020 2 618 55 55 VAL HG2 H 0.539 0.020 2 619 55 55 VAL C C 176.927 0.400 1 620 55 55 VAL CA C 65.113 0.400 1 621 55 55 VAL CB C 31.550 0.400 1 622 55 55 VAL CG1 C 20.390 0.400 1 623 55 55 VAL CG2 C 20.918 0.400 1 624 55 55 VAL N N 124.748 0.400 1 625 56 56 SER H H 8.183 0.020 1 626 56 56 SER HA H 4.248 0.020 1 627 56 56 SER HB2 H 3.849 0.020 2 628 56 56 SER HB3 H 3.849 0.020 2 629 56 56 SER C C 174.851 0.400 1 630 56 56 SER CA C 59.489 0.400 1 631 56 56 SER CB C 64.796 0.400 1 632 56 56 SER N N 109.302 0.400 1 633 57 57 TYR H H 7.728 0.020 1 634 57 57 TYR HA H 4.844 0.020 1 635 57 57 TYR HB2 H 3.351 0.020 2 636 57 57 TYR HB3 H 3.095 0.020 2 637 57 57 TYR HE1 H 6.820 0.020 1 638 57 57 TYR HE2 H 6.820 0.020 1 639 57 57 TYR C C 175.107 0.400 1 640 57 57 TYR CA C 58.048 0.400 1 641 57 57 TYR CB C 37.100 0.400 1 642 57 57 TYR CE1 C 119.400 0.400 1 643 57 57 TYR CE2 C 119.400 0.400 1 644 57 57 TYR N N 120.402 0.400 1 645 58 58 VAL H H 7.841 0.020 1 646 58 58 VAL HA H 5.285 0.020 1 647 58 58 VAL HB H 2.010 0.020 1 648 58 58 VAL HG1 H 1.004 0.020 2 649 58 58 VAL HG2 H 0.726 0.020 2 650 58 58 VAL C C 172.688 0.400 1 651 58 58 VAL CA C 58.219 0.400 1 652 58 58 VAL CB C 34.840 0.400 1 653 58 58 VAL CG1 C 19.110 0.400 1 654 58 58 VAL CG2 C 20.520 0.400 1 655 58 58 VAL N N 111.878 0.400 1 656 59 59 ARG H H 8.873 0.020 1 657 59 59 ARG HA H 4.789 0.020 1 658 59 59 ARG HB2 H 1.787 0.020 2 659 59 59 ARG HB3 H 1.684 0.020 2 660 59 59 ARG HD2 H 3.227 0.020 2 661 59 59 ARG HD3 H 3.141 0.020 2 662 59 59 ARG HE H 7.291 0.020 1 663 59 59 ARG HG2 H 1.745 0.020 2 664 59 59 ARG HG3 H 1.549 0.020 2 665 59 59 ARG C C 175.702 0.400 1 666 59 59 ARG CA C 53.876 0.400 1 667 59 59 ARG CB C 33.460 0.400 1 668 59 59 ARG CD C 43.626 0.400 1 669 59 59 ARG CG C 26.770 0.400 1 670 59 59 ARG N N 119.875 0.400 1 671 59 59 ARG NE N 84.081 0.400 1 672 60 60 ILE H H 8.810 0.020 1 673 60 60 ILE HA H 4.077 0.020 1 674 60 60 ILE HB H 1.672 0.020 1 675 60 60 ILE HD1 H 0.636 0.020 1 676 60 60 ILE HG12 H 1.414 0.020 2 677 60 60 ILE HG13 H 1.208 0.020 2 678 60 60 ILE HG2 H 0.595 0.020 1 679 60 60 ILE C C 175.024 0.400 1 680 60 60 ILE CA C 61.119 0.400 1 681 60 60 ILE CB C 37.273 0.400 1 682 60 60 ILE CD1 C 11.503 0.400 1 683 60 60 ILE CG1 C 27.880 0.400 1 684 60 60 ILE CG2 C 18.410 0.400 1 685 60 60 ILE N N 126.551 0.400 1 686 61 61 ILE H H 8.393 0.020 1 687 61 61 ILE HA H 4.555 0.020 1 688 61 61 ILE HB H 1.603 0.020 1 689 61 61 ILE HD1 H 0.678 0.020 1 690 61 61 ILE HG12 H 1.264 0.020 2 691 61 61 ILE HG13 H 1.264 0.020 2 692 61 61 ILE HG2 H 0.803 0.020 1 693 61 61 ILE C C 173.443 0.400 1 694 61 61 ILE CA C 59.514 0.400 1 695 61 61 ILE CB C 41.350 0.400 1 696 61 61 ILE CD1 C 13.151 0.400 1 697 61 61 ILE CG1 C 26.630 0.400 1 698 61 61 ILE CG2 C 17.621 0.400 1 699 61 61 ILE N N 123.598 0.400 1 700 62 62 ASP HA H 4.890 0.020 1 701 62 62 ASP HB2 H 3.133 0.020 2 702 62 62 ASP HB3 H 2.570 0.020 2 703 62 62 ASP C C 177.029 0.400 1 704 62 62 ASP CA C 52.799 0.400 1 705 62 62 ASP CB C 44.070 0.400 1 706 63 63 LEU H H 8.450 0.020 1 707 63 63 LEU HA H 3.880 0.020 1 708 63 63 LEU HB2 H 1.423 0.020 2 709 63 63 LEU HB3 H 1.542 0.020 2 710 63 63 LEU HD1 H 0.411 0.020 2 711 63 63 LEU HD2 H 0.542 0.020 2 712 63 63 LEU HG H 1.415 0.020 1 713 63 63 LEU C C 178.137 0.400 1 714 63 63 LEU CA C 57.239 0.400 1 715 63 63 LEU CB C 41.791 0.400 1 716 63 63 LEU CD1 C 24.659 0.400 1 717 63 63 LEU CD2 C 22.625 0.400 1 718 63 63 LEU CG C 27.080 0.400 1 719 63 63 LEU N N 124.286 0.400 1 720 64 64 MET H H 8.315 0.020 1 721 64 64 MET HA H 4.513 0.020 1 722 64 64 MET HB2 H 2.131 0.020 2 723 64 64 MET HB3 H 2.131 0.020 2 724 64 64 MET HE H 2.103 0.020 1 725 64 64 MET HG2 H 2.716 0.020 2 726 64 64 MET HG3 H 2.517 0.020 2 727 64 64 MET C C 176.806 0.400 1 728 64 64 MET CA C 55.574 0.400 1 729 64 64 MET CB C 32.514 0.400 1 730 64 64 MET CE C 16.954 0.400 1 731 64 64 MET CG C 32.614 0.400 1 732 64 64 MET N N 115.099 0.400 1 733 65 65 ASP H H 7.912 0.020 1 734 65 65 ASP HA H 4.918 0.020 1 735 65 65 ASP HB2 H 2.726 0.020 2 736 65 65 ASP HB3 H 2.499 0.020 2 737 65 65 ASP C C 174.010 0.400 1 738 65 65 ASP CA C 51.449 0.400 1 739 65 65 ASP CB C 41.351 0.400 1 740 65 65 ASP N N 117.431 0.400 1 741 66 66 PRO HA H 4.549 0.020 1 742 66 66 PRO HB2 H 2.362 0.020 2 743 66 66 PRO HB3 H 1.997 0.020 2 744 66 66 PRO HD2 H 3.872 0.020 2 745 66 66 PRO HD3 H 3.609 0.020 2 746 66 66 PRO HG2 H 2.009 0.020 2 747 66 66 PRO HG3 H 2.009 0.020 2 748 66 66 PRO C C 177.528 0.400 1 749 66 66 PRO CA C 64.659 0.400 1 750 66 66 PRO CB C 32.305 0.400 1 751 66 66 PRO CD C 50.639 0.400 1 752 66 66 PRO CG C 27.094 0.400 1 753 67 67 ALA H H 8.163 0.020 1 754 67 67 ALA HA H 4.386 0.020 1 755 67 67 ALA HB H 1.420 0.020 1 756 67 67 ALA C C 179.136 0.400 1 757 67 67 ALA CA C 52.569 0.400 1 758 67 67 ALA CB C 19.094 0.400 1 759 67 67 ALA N N 120.147 0.400 1 760 68 68 LYS H H 7.600 0.020 1 761 68 68 LYS HA H 3.748 0.020 1 762 68 68 LYS HB2 H 1.745 0.020 2 763 68 68 LYS HB3 H 1.323 0.020 2 764 68 68 LYS HD2 H 1.535 0.020 2 765 68 68 LYS HD3 H 1.486 0.020 2 766 68 68 LYS HE2 H 2.865 0.020 2 767 68 68 LYS HE3 H 2.865 0.020 2 768 68 68 LYS HG2 H 0.945 0.020 2 769 68 68 LYS HG3 H 0.439 0.020 2 770 68 68 LYS C C 177.560 0.400 1 771 68 68 LYS CA C 59.654 0.400 1 772 68 68 LYS CB C 33.134 0.400 1 773 68 68 LYS CD C 29.495 0.400 1 774 68 68 LYS CE C 41.860 0.400 1 775 68 68 LYS CG C 24.510 0.400 1 776 68 68 LYS N N 121.143 0.400 1 777 69 69 TYR H H 8.396 0.020 1 778 69 69 TYR HA H 4.872 0.020 1 779 69 69 TYR HB2 H 2.851 0.020 2 780 69 69 TYR HB3 H 3.321 0.020 2 781 69 69 TYR HD1 H 7.010 0.020 1 782 69 69 TYR HD2 H 7.010 0.020 1 783 69 69 TYR HE1 H 6.879 0.020 1 784 69 69 TYR HE2 H 6.879 0.020 1 785 69 69 TYR C C 176.733 0.400 1 786 69 69 TYR CA C 56.636 0.400 1 787 69 69 TYR CB C 37.290 0.400 1 788 69 69 TYR CD1 C 133.977 0.400 1 789 69 69 TYR CD2 C 133.977 0.400 1 790 69 69 TYR CE1 C 119.181 0.400 1 791 69 69 TYR CE2 C 119.181 0.400 1 792 69 69 TYR N N 115.078 0.400 1 793 70 70 ALA H H 7.545 0.020 1 794 70 70 ALA HA H 4.142 0.020 1 795 70 70 ALA HB H 1.509 0.020 1 796 70 70 ALA C C 178.303 0.400 1 797 70 70 ALA CA C 54.861 0.400 1 798 70 70 ALA CB C 18.818 0.400 1 799 70 70 ALA N N 123.249 0.400 1 800 71 71 SER H H 8.418 0.020 1 801 71 71 SER HA H 4.558 0.020 1 802 71 71 SER HB2 H 3.978 0.020 2 803 71 71 SER HB3 H 3.925 0.020 2 804 71 71 SER C C 174.271 0.400 1 805 71 71 SER CA C 57.809 0.400 1 806 71 71 SER CB C 63.299 0.400 1 807 71 71 SER N N 110.862 0.400 1 808 72 72 VAL H H 7.496 0.020 1 809 72 72 VAL HA H 3.985 0.020 1 810 72 72 VAL HB H 2.286 0.020 1 811 72 72 VAL HG1 H 1.133 0.020 2 812 72 72 VAL HG2 H 0.810 0.020 2 813 72 72 VAL C C 175.154 0.400 1 814 72 72 VAL CA C 62.889 0.400 1 815 72 72 VAL CB C 32.079 0.400 1 816 72 72 VAL CG1 C 22.019 0.400 1 817 72 72 VAL CG2 C 20.692 0.400 1 818 72 72 VAL N N 122.510 0.400 1 819 73 73 ASP H H 8.318 0.020 1 820 73 73 ASP HA H 4.721 0.020 1 821 73 73 ASP HB2 H 2.862 0.020 2 822 73 73 ASP HB3 H 2.636 0.020 2 823 73 73 ASP C C 176.637 0.400 1 824 73 73 ASP CA C 53.060 0.400 1 825 73 73 ASP CB C 41.269 0.400 1 826 73 73 ASP N N 127.670 0.400 1 827 74 74 THR H H 8.090 0.020 1 828 74 74 THR HA H 3.881 0.020 1 829 74 74 THR HB H 4.465 0.020 1 830 74 74 THR HG2 H 1.220 0.020 1 831 74 74 THR C C 173.858 0.400 1 832 74 74 THR CA C 62.168 0.400 1 833 74 74 THR CB C 67.852 0.400 1 834 74 74 THR CG2 C 22.230 0.400 1 835 74 74 THR N N 114.361 0.400 1 836 75 75 TYR H H 8.314 0.020 1 837 75 75 TYR HA H 4.653 0.020 1 838 75 75 TYR HB2 H 3.172 0.020 2 839 75 75 TYR HB3 H 3.051 0.020 2 840 75 75 TYR HD1 H 7.191 0.020 1 841 75 75 TYR HD2 H 7.191 0.020 1 842 75 75 TYR HE1 H 6.876 0.020 1 843 75 75 TYR HE2 H 6.876 0.020 1 844 75 75 TYR C C 175.031 0.400 1 845 75 75 TYR CA C 56.189 0.400 1 846 75 75 TYR CB C 39.054 0.400 1 847 75 75 TYR CD1 C 133.801 0.400 1 848 75 75 TYR CD2 C 133.801 0.400 1 849 75 75 TYR CE1 C 119.173 0.400 1 850 75 75 TYR CE2 C 119.173 0.400 1 851 75 75 TYR N N 119.965 0.400 1 852 76 76 ASP H H 7.620 0.020 1 853 76 76 ASP HA H 4.601 0.020 1 854 76 76 ASP HB2 H 3.169 0.020 2 855 76 76 ASP HB3 H 2.448 0.020 2 856 76 76 ASP C C 175.418 0.400 1 857 76 76 ASP CA C 52.392 0.400 1 858 76 76 ASP CB C 41.630 0.400 1 859 76 76 ASP N N 121.338 0.400 1 860 77 77 ARG H H 8.508 0.020 1 861 77 77 ARG HA H 3.915 0.020 1 862 77 77 ARG HB2 H 1.845 0.020 2 863 77 77 ARG HB3 H 1.665 0.020 2 864 77 77 ARG HD2 H 3.240 0.020 2 865 77 77 ARG HD3 H 3.099 0.020 2 866 77 77 ARG HE H 7.145 0.020 1 867 77 77 ARG HG2 H 1.574 0.020 2 868 77 77 ARG HG3 H 1.381 0.020 2 869 77 77 ARG C C 177.496 0.400 1 870 77 77 ARG CA C 59.441 0.400 1 871 77 77 ARG CB C 30.500 0.400 1 872 77 77 ARG CD C 43.159 0.400 1 873 77 77 ARG CG C 27.531 0.400 1 874 77 77 ARG N N 126.897 0.400 1 875 77 77 ARG NE N 84.703 0.400 1 876 78 78 GLU H H 8.040 0.020 1 877 78 78 GLU HA H 3.884 0.020 1 878 78 78 GLU HB2 H 2.034 0.020 2 879 78 78 GLU HB3 H 2.086 0.020 2 880 78 78 GLU HG2 H 2.313 0.020 2 881 78 78 GLU HG3 H 2.196 0.020 2 882 78 78 GLU C C 179.632 0.400 1 883 78 78 GLU CA C 59.598 0.400 1 884 78 78 GLU CB C 29.130 0.400 1 885 78 78 GLU CG C 36.790 0.400 1 886 78 78 GLU N N 115.757 0.400 1 887 79 79 GLN H H 7.615 0.020 1 888 79 79 GLN HA H 4.078 0.020 1 889 79 79 GLN HB2 H 2.270 0.020 2 890 79 79 GLN HB3 H 2.170 0.020 2 891 79 79 GLN HE21 H 7.921 0.020 2 892 79 79 GLN HE22 H 7.155 0.020 2 893 79 79 GLN HG2 H 2.333 0.020 2 894 79 79 GLN HG3 H 2.529 0.020 2 895 79 79 GLN C C 178.998 0.400 1 896 79 79 GLN CA C 58.616 0.400 1 897 79 79 GLN CB C 28.791 0.400 1 898 79 79 GLN CG C 34.358 0.400 1 899 79 79 GLN N N 117.784 0.400 1 900 79 79 GLN NE2 N 114.097 0.400 1 901 80 80 VAL H H 8.079 0.020 1 902 80 80 VAL HA H 3.517 0.020 1 903 80 80 VAL HB H 2.076 0.020 1 904 80 80 VAL HG1 H 0.943 0.020 2 905 80 80 VAL HG2 H 0.921 0.020 2 906 80 80 VAL C C 177.744 0.400 1 907 80 80 VAL CA C 66.328 0.400 1 908 80 80 VAL CB C 31.750 0.400 1 909 80 80 VAL CG1 C 22.101 0.400 1 910 80 80 VAL CG2 C 23.270 0.400 1 911 80 80 VAL N N 119.358 0.400 1 912 81 81 MET H H 8.432 0.020 1 913 81 81 MET HA H 3.719 0.020 1 914 81 81 MET HB2 H 1.681 0.020 2 915 81 81 MET HB3 H 1.681 0.020 2 916 81 81 MET HE H 1.700 0.020 1 917 81 81 MET HG2 H 2.038 0.020 2 918 81 81 MET HG3 H 1.157 0.020 2 919 81 81 MET C C 177.196 0.400 1 920 81 81 MET CA C 59.651 0.400 1 921 81 81 MET CB C 32.890 0.400 1 922 81 81 MET CE C 16.089 0.400 1 923 81 81 MET CG C 30.220 0.400 1 924 81 81 MET N N 119.531 0.400 1 925 82 82 LYS H H 7.018 0.020 1 926 82 82 LYS HA H 4.082 0.020 1 927 82 82 LYS HB2 H 1.948 0.020 2 928 82 82 LYS HB3 H 1.948 0.020 2 929 82 82 LYS HD2 H 1.737 0.020 2 930 82 82 LYS HD3 H 1.737 0.020 2 931 82 82 LYS HE2 H 3.003 0.020 2 932 82 82 LYS HE3 H 3.003 0.020 2 933 82 82 LYS HG2 H 1.637 0.020 2 934 82 82 LYS HG3 H 1.468 0.020 2 935 82 82 LYS C C 179.374 0.400 1 936 82 82 LYS CA C 59.337 0.400 1 937 82 82 LYS CB C 32.420 0.400 1 938 82 82 LYS CD C 29.250 0.400 1 939 82 82 LYS CE C 41.991 0.400 1 940 82 82 LYS CG C 25.088 0.400 1 941 82 82 LYS N N 115.701 0.400 1 942 83 83 ILE H H 7.403 0.020 1 943 83 83 ILE HA H 3.984 0.020 1 944 83 83 ILE HB H 1.893 0.020 1 945 83 83 ILE HD1 H 0.693 0.020 1 946 83 83 ILE HG12 H 1.627 0.020 2 947 83 83 ILE HG13 H 1.144 0.020 2 948 83 83 ILE HG2 H 0.777 0.020 1 949 83 83 ILE C C 177.360 0.400 1 950 83 83 ILE CA C 63.919 0.400 1 951 83 83 ILE CB C 38.260 0.400 1 952 83 83 ILE CD1 C 13.441 0.400 1 953 83 83 ILE CG1 C 28.760 0.400 1 954 83 83 ILE CG2 C 17.628 0.400 1 955 83 83 ILE N N 119.472 0.400 1 956 84 84 ILE H H 8.355 0.020 1 957 84 84 ILE HA H 3.543 0.020 1 958 84 84 ILE HB H 1.969 0.020 1 959 84 84 ILE HD1 H 0.606 0.020 1 960 84 84 ILE HG12 H 1.629 0.020 2 961 84 84 ILE HG13 H 1.058 0.020 2 962 84 84 ILE HG2 H 0.549 0.020 1 963 84 84 ILE C C 178.264 0.400 1 964 84 84 ILE CA C 65.563 0.400 1 965 84 84 ILE CB C 36.980 0.400 1 966 84 84 ILE CD1 C 13.751 0.400 1 967 84 84 ILE CG1 C 30.690 0.400 1 968 84 84 ILE CG2 C 17.760 0.400 1 969 84 84 ILE N N 120.952 0.400 1 970 85 85 ASP H H 8.346 0.020 1 971 85 85 ASP HA H 4.669 0.020 1 972 85 85 ASP HB2 H 2.845 0.020 2 973 85 85 ASP HB3 H 2.695 0.020 2 974 85 85 ASP C C 179.832 0.400 1 975 85 85 ASP CA C 57.129 0.400 1 976 85 85 ASP CB C 40.054 0.400 1 977 85 85 ASP N N 118.522 0.400 1 978 86 86 GLU H H 8.302 0.020 1 979 86 86 GLU HA H 4.007 0.020 1 980 86 86 GLU HB2 H 2.264 0.020 2 981 86 86 GLU HB3 H 2.081 0.020 2 982 86 86 GLU HG2 H 2.175 0.020 2 983 86 86 GLU HG3 H 1.956 0.020 2 984 86 86 GLU C C 178.516 0.400 1 985 86 86 GLU CA C 59.459 0.400 1 986 86 86 GLU CB C 29.386 0.400 1 987 86 86 GLU CG C 35.935 0.400 1 988 86 86 GLU N N 122.956 0.400 1 989 87 87 PHE H H 8.038 0.020 1 990 87 87 PHE HA H 4.326 0.020 1 991 87 87 PHE HB2 H 3.307 0.020 2 992 87 87 PHE HB3 H 2.823 0.020 2 993 87 87 PHE HD1 H 7.467 0.020 1 994 87 87 PHE HD2 H 7.467 0.020 1 995 87 87 PHE HE1 H 7.278 0.020 1 996 87 87 PHE HE2 H 7.278 0.020 1 997 87 87 PHE C C 174.161 0.400 1 998 87 87 PHE CA C 59.337 0.400 1 999 87 87 PHE CB C 39.137 0.400 1 1000 87 87 PHE CD1 C 133.100 0.400 1 1001 87 87 PHE CD2 C 133.100 0.400 1 1002 87 87 PHE CE1 C 132.489 0.400 1 1003 87 87 PHE CE2 C 132.489 0.400 1 1004 87 87 PHE N N 115.423 0.400 1 1005 88 88 LYS H H 7.944 0.020 1 1006 88 88 LYS HA H 4.050 0.020 1 1007 88 88 LYS HB2 H 2.096 0.020 2 1008 88 88 LYS HB3 H 1.903 0.020 2 1009 88 88 LYS HD2 H 1.822 0.020 2 1010 88 88 LYS HD3 H 1.680 0.020 2 1011 88 88 LYS HE2 H 3.041 0.020 2 1012 88 88 LYS HE3 H 3.041 0.020 2 1013 88 88 LYS HG2 H 1.426 0.020 2 1014 88 88 LYS HG3 H 1.426 0.020 2 1015 88 88 LYS C C 176.291 0.400 1 1016 88 88 LYS CA C 56.275 0.400 1 1017 88 88 LYS CB C 28.887 0.400 1 1018 88 88 LYS CD C 28.900 0.400 1 1019 88 88 LYS CE C 42.164 0.400 1 1020 88 88 LYS CG C 24.726 0.400 1 1021 88 88 LYS N N 116.516 0.400 1 1022 89 89 ILE H H 7.540 0.020 1 1023 89 89 ILE HA H 4.303 0.020 1 1024 89 89 ILE HB H 2.046 0.020 1 1025 89 89 ILE HD1 H 0.724 0.020 1 1026 89 89 ILE HG12 H 1.456 0.020 2 1027 89 89 ILE HG13 H 1.351 0.020 2 1028 89 89 ILE HG2 H 0.912 0.020 1 1029 89 89 ILE C C 174.447 0.400 1 1030 89 89 ILE CA C 57.909 0.400 1 1031 89 89 ILE CB C 37.051 0.400 1 1032 89 89 ILE CD1 C 10.921 0.400 1 1033 89 89 ILE CG1 C 27.020 0.400 1 1034 89 89 ILE CG2 C 16.103 0.400 1 1035 89 89 ILE N N 120.277 0.400 1 1036 90 90 PRO HA H 4.795 0.020 1 1037 90 90 PRO HB2 H 2.404 0.020 2 1038 90 90 PRO HB3 H 2.404 0.020 2 1039 90 90 PRO HD2 H 3.925 0.020 2 1040 90 90 PRO HD3 H 4.056 0.020 2 1041 90 90 PRO HG2 H 2.372 0.020 2 1042 90 90 PRO HG3 H 2.274 0.020 2 1043 90 90 PRO C C 177.198 0.400 1 1044 90 90 PRO CA C 62.689 0.400 1 1045 90 90 PRO CB C 32.770 0.400 1 1046 90 90 PRO CD C 51.349 0.400 1 1047 90 90 PRO CG C 27.540 0.400 1 1048 91 91 THR H H 8.157 0.020 1 1049 91 91 THR HA H 4.594 0.020 1 1050 91 91 THR HB H 4.640 0.020 1 1051 91 91 THR HG2 H 1.184 0.020 1 1052 91 91 THR C C 177.072 0.400 1 1053 91 91 THR CA C 60.833 0.400 1 1054 91 91 THR CB C 70.841 0.400 1 1055 91 91 THR CG2 C 22.292 0.400 1 1056 91 91 THR N N 108.810 0.400 1 1057 92 92 VAL H H 7.802 0.020 1 1058 92 92 VAL HA H 3.563 0.020 1 1059 92 92 VAL HB H 2.216 0.020 1 1060 92 92 VAL HG1 H 1.088 0.020 2 1061 92 92 VAL HG2 H 1.131 0.020 2 1062 92 92 VAL C C 177.352 0.400 1 1063 92 92 VAL CA C 68.048 0.400 1 1064 92 92 VAL CB C 31.995 0.400 1 1065 92 92 VAL CG1 C 23.220 0.400 1 1066 92 92 VAL CG2 C 22.123 0.400 1 1067 92 92 VAL N N 119.876 0.400 1 1068 93 93 GLU H H 8.950 0.020 1 1069 93 93 GLU HA H 4.019 0.020 1 1070 93 93 GLU HB2 H 2.054 0.020 2 1071 93 93 GLU HB3 H 2.054 0.020 2 1072 93 93 GLU HG2 H 2.417 0.020 2 1073 93 93 GLU HG3 H 2.343 0.020 2 1074 93 93 GLU C C 179.238 0.400 1 1075 93 93 GLU CA C 60.562 0.400 1 1076 93 93 GLU CB C 29.360 0.400 1 1077 93 93 GLU CG C 36.765 0.400 1 1078 93 93 GLU N N 118.223 0.400 1 1079 94 94 GLN H H 7.647 0.020 1 1080 94 94 GLN HA H 4.188 0.020 1 1081 94 94 GLN HB2 H 2.481 0.020 2 1082 94 94 GLN HB3 H 2.099 0.020 2 1083 94 94 GLN HE21 H 7.604 0.020 2 1084 94 94 GLN HE22 H 6.905 0.020 2 1085 94 94 GLN HG2 H 2.514 0.020 2 1086 94 94 GLN HG3 H 2.514 0.020 2 1087 94 94 GLN C C 178.769 0.400 1 1088 94 94 GLN CA C 58.544 0.400 1 1089 94 94 GLN CB C 28.854 0.400 1 1090 94 94 GLN CG C 34.151 0.400 1 1091 94 94 GLN N N 119.016 0.400 1 1092 94 94 GLN NE2 N 111.184 0.400 1 1093 95 95 TRP H H 9.051 0.020 1 1094 95 95 TRP HA H 4.305 0.020 1 1095 95 95 TRP HB2 H 3.466 0.020 2 1096 95 95 TRP HB3 H 3.146 0.020 2 1097 95 95 TRP HD1 H 7.246 0.020 1 1098 95 95 TRP HE1 H 10.271 0.020 1 1099 95 95 TRP HE3 H 7.409 0.020 1 1100 95 95 TRP HH2 H 6.037 0.020 1 1101 95 95 TRP HZ2 H 7.107 0.020 1 1102 95 95 TRP HZ3 H 6.155 0.020 1 1103 95 95 TRP C C 178.810 0.400 1 1104 95 95 TRP CA C 60.859 0.400 1 1105 95 95 TRP CB C 28.928 0.400 1 1106 95 95 TRP CD1 C 128.100 0.400 1 1107 95 95 TRP CE3 C 120.888 0.400 1 1108 95 95 TRP CH2 C 124.273 0.400 1 1109 95 95 TRP CZ2 C 114.800 0.400 1 1110 95 95 TRP CZ3 C 122.200 0.400 1 1111 95 95 TRP N N 122.689 0.400 1 1112 95 95 TRP NE1 N 130.765 0.400 1 1113 96 96 LYS H H 8.988 0.020 1 1114 96 96 LYS HA H 3.295 0.020 1 1115 96 96 LYS HB2 H 1.867 0.020 2 1116 96 96 LYS HB3 H 1.759 0.020 2 1117 96 96 LYS HD2 H 1.894 0.020 2 1118 96 96 LYS HD3 H 1.738 0.020 2 1119 96 96 LYS HE2 H 3.000 0.020 2 1120 96 96 LYS HE3 H 3.000 0.020 2 1121 96 96 LYS HG2 H 2.004 0.020 2 1122 96 96 LYS HG3 H 1.281 0.020 2 1123 96 96 LYS C C 178.755 0.400 1 1124 96 96 LYS CA C 59.839 0.400 1 1125 96 96 LYS CB C 32.230 0.400 1 1126 96 96 LYS CD C 29.845 0.400 1 1127 96 96 LYS CE C 41.864 0.400 1 1128 96 96 LYS CG C 26.260 0.400 1 1129 96 96 LYS N N 120.332 0.400 1 1130 97 97 ASP H H 7.633 0.020 1 1131 97 97 ASP HA H 4.422 0.020 1 1132 97 97 ASP HB2 H 2.777 0.020 2 1133 97 97 ASP HB3 H 2.777 0.020 2 1134 97 97 ASP C C 177.827 0.400 1 1135 97 97 ASP CA C 56.886 0.400 1 1136 97 97 ASP CB C 41.401 0.400 1 1137 97 97 ASP N N 118.810 0.400 1 1138 98 98 GLN H H 8.159 0.020 1 1139 98 98 GLN HA H 4.032 0.020 1 1140 98 98 GLN HB2 H 2.165 0.020 2 1141 98 98 GLN HB3 H 2.165 0.020 2 1142 98 98 GLN HE21 H 7.466 0.020 2 1143 98 98 GLN HE22 H 6.871 0.020 2 1144 98 98 GLN HG2 H 2.555 0.020 2 1145 98 98 GLN HG3 H 2.443 0.020 2 1146 98 98 GLN C C 178.128 0.400 1 1147 98 98 GLN CA C 58.136 0.400 1 1148 98 98 GLN CB C 28.560 0.400 1 1149 98 98 GLN CG C 33.910 0.400 1 1150 98 98 GLN N N 118.720 0.400 1 1151 98 98 GLN NE2 N 110.634 0.400 1 1152 99 99 THR H H 7.917 0.020 1 1153 99 99 THR HA H 3.984 0.020 1 1154 99 99 THR HB H 3.910 0.020 1 1155 99 99 THR HG2 H 0.899 0.020 1 1156 99 99 THR C C 175.628 0.400 1 1157 99 99 THR CA C 64.102 0.400 1 1158 99 99 THR CB C 68.989 0.400 1 1159 99 99 THR CG2 C 21.109 0.400 1 1160 99 99 THR N N 112.430 0.400 1 1161 100 100 ARG H H 7.659 0.020 1 1162 100 100 ARG HA H 4.070 0.020 1 1163 100 100 ARG HB2 H 1.854 0.020 2 1164 100 100 ARG HB3 H 1.854 0.020 2 1165 100 100 ARG HD2 H 3.152 0.020 2 1166 100 100 ARG HD3 H 3.152 0.020 2 1167 100 100 ARG HG2 H 1.612 0.020 2 1168 100 100 ARG HG3 H 1.531 0.020 2 1169 100 100 ARG C C 177.211 0.400 1 1170 100 100 ARG CA C 57.947 0.400 1 1171 100 100 ARG CB C 30.038 0.400 1 1172 100 100 ARG CD C 43.270 0.400 1 1173 100 100 ARG CG C 27.250 0.400 1 1174 100 100 ARG N N 121.852 0.400 1 1175 101 101 ARG H H 7.950 0.020 1 1176 101 101 ARG HA H 4.119 0.020 1 1177 101 101 ARG HB2 H 1.684 0.020 2 1178 101 101 ARG HB3 H 1.684 0.020 2 1179 101 101 ARG HD2 H 3.107 0.020 2 1180 101 101 ARG HD3 H 3.052 0.020 2 1181 101 101 ARG HG2 H 1.541 0.020 2 1182 101 101 ARG HG3 H 1.444 0.020 2 1183 101 101 ARG C C 177.188 0.400 1 1184 101 101 ARG CA C 57.394 0.400 1 1185 101 101 ARG CB C 30.361 0.400 1 1186 101 101 ARG CD C 43.390 0.400 1 1187 101 101 ARG CG C 27.520 0.400 1 1188 101 101 ARG N N 119.241 0.400 1 1189 102 102 TYR H H 7.976 0.020 1 1190 102 102 TYR HA H 4.508 0.020 1 1191 102 102 TYR HB2 H 2.981 0.020 2 1192 102 102 TYR HB3 H 3.107 0.020 2 1193 102 102 TYR HD1 H 7.094 0.020 1 1194 102 102 TYR HD2 H 7.094 0.020 1 1195 102 102 TYR HE1 H 6.806 0.020 1 1196 102 102 TYR HE2 H 6.806 0.020 1 1197 102 102 TYR C C 176.454 0.400 1 1198 102 102 TYR CA C 58.433 0.400 1 1199 102 102 TYR CB C 38.325 0.400 1 1200 102 102 TYR CD1 C 134.184 0.400 1 1201 102 102 TYR CD2 C 134.184 0.400 1 1202 102 102 TYR CE1 C 119.200 0.400 1 1203 102 102 TYR CE2 C 119.200 0.400 1 1204 102 102 TYR N N 119.677 0.400 1 1205 103 103 LYS H H 8.038 0.020 1 1206 103 103 LYS HA H 4.172 0.020 1 1207 103 103 LYS HB2 H 1.842 0.020 2 1208 103 103 LYS HB3 H 1.797 0.020 2 1209 103 103 LYS HD2 H 1.667 0.020 2 1210 103 103 LYS HD3 H 1.667 0.020 2 1211 103 103 LYS HE2 H 2.970 0.020 2 1212 103 103 LYS HE3 H 2.970 0.020 2 1213 103 103 LYS HG2 H 1.448 0.020 2 1214 103 103 LYS HG3 H 1.392 0.020 2 1215 103 103 LYS C C 177.029 0.400 1 1216 103 103 LYS CA C 56.959 0.400 1 1217 103 103 LYS CB C 32.886 0.400 1 1218 103 103 LYS CD C 29.120 0.400 1 1219 103 103 LYS CE C 41.910 0.400 1 1220 103 103 LYS CG C 24.805 0.400 1 1221 103 103 LYS N N 121.793 0.400 1 1222 104 104 GLU H H 8.338 0.020 1 1223 104 104 GLU HA H 4.230 0.020 1 1224 104 104 GLU HB2 H 2.083 0.020 2 1225 104 104 GLU HB3 H 1.992 0.020 2 1226 104 104 GLU HG2 H 2.344 0.020 2 1227 104 104 GLU HG3 H 2.284 0.020 2 1228 104 104 GLU C C 176.899 0.400 1 1229 104 104 GLU CA C 57.124 0.400 1 1230 104 104 GLU CB C 30.067 0.400 1 1231 104 104 GLU CG C 36.348 0.400 1 1232 104 104 GLU N N 120.936 0.400 1 1233 105 105 SER H H 8.207 0.020 1 1234 105 105 SER HA H 4.454 0.020 1 1235 105 105 SER HB2 H 3.925 0.020 2 1236 105 105 SER HB3 H 3.925 0.020 2 1237 105 105 SER C C 174.704 0.400 1 1238 105 105 SER CA C 58.519 0.400 1 1239 105 105 SER CB C 63.899 0.400 1 1240 105 105 SER N N 115.800 0.400 1 1241 106 106 SER H H 8.237 0.020 1 1242 106 106 SER HA H 4.454 0.020 1 1243 106 106 SER HB2 H 3.874 0.020 2 1244 106 106 SER HB3 H 3.874 0.020 2 1245 106 106 SER C C 174.490 0.400 1 1246 106 106 SER CA C 58.519 0.400 1 1247 106 106 SER CB C 63.649 0.400 1 1248 106 106 SER N N 117.611 0.400 1 1249 107 107 ILE H H 7.981 0.020 1 1250 107 107 ILE HA H 4.168 0.020 1 1251 107 107 ILE HB H 1.847 0.020 1 1252 107 107 ILE HD1 H 0.838 0.020 1 1253 107 107 ILE HG12 H 1.457 0.020 2 1254 107 107 ILE HG13 H 1.168 0.020 2 1255 107 107 ILE HG2 H 0.886 0.020 1 1256 107 107 ILE C C 176.034 0.400 1 1257 107 107 ILE CA C 61.121 0.400 1 1258 107 107 ILE CB C 38.702 0.400 1 1259 107 107 ILE CD1 C 12.952 0.400 1 1260 107 107 ILE CG1 C 27.343 0.400 1 1261 107 107 ILE CG2 C 17.259 0.400 1 1262 107 107 ILE N N 121.773 0.400 1 1263 108 108 GLN H H 8.355 0.020 1 1264 108 108 GLN HA H 4.380 0.020 1 1265 108 108 GLN HB2 H 2.137 0.020 2 1266 108 108 GLN HB3 H 1.982 0.020 2 1267 108 108 GLN HG2 H 2.345 0.020 2 1268 108 108 GLN HG3 H 2.345 0.020 2 1269 108 108 GLN C C 175.777 0.400 1 1270 108 108 GLN CA C 55.591 0.400 1 1271 108 108 GLN CB C 29.340 0.400 1 1272 108 108 GLN CG C 33.795 0.400 1 1273 108 108 GLN N N 124.276 0.400 1 1274 109 109 ILE H H 8.226 0.020 1 1275 109 109 ILE HA H 4.167 0.020 1 1276 109 109 ILE HB H 1.847 0.020 1 1277 109 109 ILE HD1 H 0.838 0.020 1 1278 109 109 ILE HG12 H 1.457 0.020 2 1279 109 109 ILE HG13 H 1.169 0.020 2 1280 109 109 ILE HG2 H 0.883 0.020 1 1281 109 109 ILE C C 176.495 0.400 1 1282 109 109 ILE CA C 61.121 0.400 1 1283 109 109 ILE CB C 38.699 0.400 1 1284 109 109 ILE CD1 C 12.952 0.400 1 1285 109 109 ILE CG1 C 27.344 0.400 1 1286 109 109 ILE CG2 C 17.516 0.400 1 1287 109 109 ILE N N 122.398 0.400 1 1288 110 110 GLY H H 8.456 0.020 1 1289 110 110 GLY HA2 H 3.961 0.020 2 1290 110 110 GLY HA3 H 3.961 0.020 2 1291 110 110 GLY C C 172.886 0.400 1 1292 110 110 GLY CA C 45.260 0.400 1 1293 110 110 GLY N N 113.100 0.400 1 1294 111 111 ASN H H 8.006 0.020 1 1295 111 111 ASN HA H 4.527 0.020 1 1296 111 111 ASN HB2 H 2.789 0.020 2 1297 111 111 ASN HB3 H 2.680 0.020 2 1298 111 111 ASN C C 177.899 0.400 1 1299 111 111 ASN CA C 54.568 0.400 1 1300 111 111 ASN CB C 40.877 0.400 1 1301 111 111 ASN N N 124.257 0.400 1 1302 112 112 GLY H H 8.308 0.020 1 1303 112 112 GLY HA2 H 3.873 0.020 2 1304 112 112 GLY HA3 H 3.873 0.020 2 1305 112 112 GLY C C 174.412 0.400 1 1306 112 112 GLY CA C 45.404 0.400 1 1307 112 112 GLY N N 113.600 0.400 1 1308 113 113 HIS H H 8.236 0.020 1 1309 113 113 HIS HA H 4.528 0.020 1 1310 113 113 HIS HB2 H 2.993 0.020 2 1311 113 113 HIS HB3 H 2.947 0.020 2 1312 113 113 HIS HD2 H 6.865 0.020 1 1313 113 113 HIS C C 175.988 0.400 1 1314 113 113 HIS CA C 56.189 0.400 1 1315 113 113 HIS CB C 30.927 0.400 1 1316 113 113 HIS CD2 C 120.679 0.400 1 1317 113 113 HIS N N 119.074 0.400 1 1318 114 114 GLY H H 8.492 0.020 1 1319 114 114 GLY HA2 H 3.950 0.020 2 1320 114 114 GLY HA3 H 3.950 0.020 2 1321 114 114 GLY C C 174.287 0.400 1 1322 114 114 GLY CA C 45.260 0.400 1 1323 114 114 GLY N N 110.136 0.400 1 1324 115 115 GLN H H 8.355 0.020 1 1325 115 115 GLN HA H 4.397 0.020 1 1326 115 115 GLN HB2 H 2.131 0.020 2 1327 115 115 GLN HB3 H 1.981 0.020 2 1328 115 115 GLN HG2 H 2.331 0.020 2 1329 115 115 GLN HG3 H 2.331 0.020 2 1330 115 115 GLN C C 176.266 0.400 1 1331 115 115 GLN CA C 55.840 0.400 1 1332 115 115 GLN CB C 29.450 0.400 1 1333 115 115 GLN CG C 33.800 0.400 1 1334 115 115 GLN N N 119.904 0.400 1 1335 116 116 SER H H 8.436 0.020 1 1336 116 116 SER HA H 4.446 0.020 1 1337 116 116 SER HB2 H 3.879 0.020 2 1338 116 116 SER HB3 H 3.879 0.020 2 1339 116 116 SER C C 174.630 0.400 1 1340 116 116 SER CA C 58.519 0.400 1 1341 116 116 SER CB C 63.644 0.400 1 1342 116 116 SER N N 116.898 0.400 1 1343 117 117 GLN H H 8.487 0.020 1 1344 117 117 GLN HA H 4.366 0.020 1 1345 117 117 GLN HB2 H 2.137 0.020 2 1346 117 117 GLN HB3 H 1.983 0.020 2 1347 117 117 GLN HG2 H 2.331 0.020 2 1348 117 117 GLN HG3 H 2.331 0.020 2 1349 117 117 GLN C C 176.365 0.400 1 1350 117 117 GLN CA C 55.869 0.400 1 1351 117 117 GLN CB C 29.580 0.400 1 1352 117 117 GLN CG C 33.800 0.400 1 1353 117 117 GLN N N 122.009 0.400 1 1354 118 118 GLY H H 8.480 0.020 1 1355 118 118 GLY HA2 H 3.957 0.020 2 1356 118 118 GLY HA3 H 3.957 0.020 2 1357 118 118 GLY C C 174.171 0.400 1 1358 118 118 GLY CA C 45.260 0.400 1 1359 118 118 GLY N N 109.812 0.400 1 1360 119 119 LEU H H 8.116 0.020 1 1361 119 119 LEU HA H 4.300 0.020 1 1362 119 119 LEU HB2 H 1.574 0.020 2 1363 119 119 LEU HB3 H 1.511 0.020 2 1364 119 119 LEU HD1 H 0.879 0.020 2 1365 119 119 LEU HD2 H 0.820 0.020 2 1366 119 119 LEU HG H 1.557 0.020 1 1367 119 119 LEU C C 177.542 0.400 1 1368 119 119 LEU CA C 55.139 0.400 1 1369 119 119 LEU CB C 42.310 0.400 1 1370 119 119 LEU CD1 C 25.010 0.400 1 1371 119 119 LEU CD2 C 23.380 0.400 1 1372 119 119 LEU CG C 26.970 0.400 1 1373 119 119 LEU N N 121.297 0.400 1 1374 120 120 GLU H H 8.536 0.020 1 1375 120 120 GLU HA H 4.173 0.020 1 1376 120 120 GLU HB2 H 1.903 0.020 2 1377 120 120 GLU HB3 H 1.842 0.020 2 1378 120 120 GLU HG2 H 2.189 0.020 2 1379 120 120 GLU HG3 H 2.115 0.020 2 1380 120 120 GLU C C 176.275 0.400 1 1381 120 120 GLU CA C 56.781 0.400 1 1382 120 120 GLU CB C 30.050 0.400 1 1383 120 120 GLU CG C 36.201 0.400 1 1384 120 120 GLU N N 120.910 0.400 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CYANA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCA' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '15N C13 filtered 2D 1H-1H TOCSY' '15N C13 filtered 2D 1H-1H NOESY' '15N C13 filtered 2D 1H-1H COSY' '13C half-filtered 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Peptide_from_Serine/Threonine_kinase_Ste20 _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 1 141 1 GLY H H 8.373 0.020 1 2 141 1 GLY HA2 H 3.905 0.020 2 3 141 1 GLY HA3 H 3.696 0.020 2 4 142 2 LYS H H 8.166 0.020 1 5 142 2 LYS HB2 H 1.606 0.020 2 6 142 2 LYS HB3 H 1.436 0.020 2 7 142 2 LYS HD2 H 1.456 0.020 2 8 142 2 LYS HD3 H 1.456 0.020 2 9 142 2 LYS HE2 H 2.732 0.020 2 10 142 2 LYS HE3 H 2.579 0.020 2 11 142 2 LYS HG2 H 1.142 0.020 2 12 142 2 LYS HG3 H 0.830 0.020 2 13 143 3 PHE H H 9.122 0.020 1 14 143 3 PHE HA H 3.882 0.020 1 15 143 3 PHE HB2 H 3.459 0.020 2 16 143 3 PHE HB3 H 3.459 0.020 2 17 143 3 PHE HD1 H 7.053 0.020 1 18 143 3 PHE HD2 H 7.053 0.020 1 19 143 3 PHE HE1 H 7.462 0.020 1 20 143 3 PHE HE2 H 7.462 0.020 1 21 143 3 PHE HZ H 7.386 0.020 1 22 144 4 ILE H H 7.117 0.020 1 23 144 4 ILE HA H 4.153 0.020 1 24 144 4 ILE HB H 1.809 0.020 1 25 144 4 ILE HD1 H 0.754 0.020 1 26 144 4 ILE HG12 H 1.241 0.020 2 27 144 4 ILE HG13 H 1.137 0.020 2 28 144 4 ILE HG2 H 0.625 0.020 1 29 145 5 PRO HA H 3.711 0.020 1 30 145 5 PRO HB2 H 1.352 0.020 2 31 145 5 PRO HB3 H 0.756 0.020 2 32 145 5 PRO HD2 H 2.947 0.020 2 33 145 5 PRO HD3 H 2.947 0.020 2 34 145 5 PRO HG2 H 0.852 0.020 2 35 145 5 PRO HG3 H 1.915 0.020 2 36 146 6 SER H H 8.672 0.020 1 37 146 6 SER HA H 4.433 0.020 1 38 146 6 SER HB2 H 3.695 0.020 2 39 146 6 SER HB3 H 3.695 0.020 2 40 147 7 ARG H H 7.571 0.020 1 41 147 7 ARG HA H 5.016 0.020 1 42 147 7 ARG HB2 H 2.014 0.020 2 43 147 7 ARG HB3 H 1.650 0.020 2 44 147 7 ARG HD2 H 3.351 0.020 2 45 147 7 ARG HD3 H 2.900 0.020 2 46 147 7 ARG HG2 H 1.780 0.020 2 47 147 7 ARG HG3 H 1.780 0.020 2 48 148 8 PRO HB2 H 2.500 0.020 2 49 148 8 PRO HB3 H 1.829 0.020 2 50 148 8 PRO HD2 H 3.707 0.020 2 51 148 8 PRO HD3 H 3.854 0.020 2 52 148 8 PRO HG2 H 2.110 0.020 2 53 148 8 PRO HG3 H 2.040 0.020 2 54 149 9 ALA H H 8.883 0.020 1 55 149 9 ALA HA H 3.870 0.020 1 56 149 9 ALA HB H 0.410 0.020 1 57 150 10 PRO HA H 4.303 0.020 1 58 150 10 PRO HB2 H 2.125 0.020 2 59 150 10 PRO HB3 H 1.733 0.020 2 60 150 10 PRO HD2 H 2.849 0.020 2 61 150 10 PRO HD3 H 2.849 0.020 2 62 150 10 PRO HG2 H 1.826 0.020 2 63 150 10 PRO HG3 H 1.498 0.020 2 64 151 11 LYS H H 8.416 0.020 1 65 151 11 LYS HA H 4.467 0.020 1 66 151 11 LYS HB2 H 2.317 0.020 2 67 151 11 LYS HB3 H 1.640 0.020 2 68 151 11 LYS HD2 H 1.730 0.020 2 69 151 11 LYS HD3 H 1.580 0.020 2 70 151 11 LYS HE2 H 3.074 0.020 2 71 151 11 LYS HE3 H 3.074 0.020 2 72 151 11 LYS HG2 H 2.053 0.020 2 73 151 11 LYS HG3 H 1.830 0.020 2 74 152 12 PRO HB2 H 1.586 0.020 2 75 152 12 PRO HB3 H 1.586 0.020 2 76 152 12 PRO HD2 H 3.658 0.020 2 77 152 12 PRO HD3 H 3.230 0.020 2 78 152 12 PRO HG2 H 1.829 0.020 2 79 152 12 PRO HG3 H 1.689 0.020 2 80 153 13 PRO HB2 H 1.800 0.020 2 81 153 13 PRO HB3 H 1.736 0.020 2 82 153 13 PRO HD2 H 3.820 0.020 2 83 153 13 PRO HD3 H 3.820 0.020 2 84 153 13 PRO HG2 H 1.497 0.020 2 85 153 13 PRO HG3 H 1.239 0.020 2 86 154 14 SER H H 8.091 0.020 1 87 154 14 SER HA H 4.330 0.020 1 88 154 14 SER HB2 H 3.870 0.020 2 89 154 14 SER HB3 H 3.788 0.020 2 90 155 15 SER H H 8.338 0.020 1 91 155 15 SER HA H 4.430 0.020 1 92 155 15 SER HB2 H 3.950 0.020 2 93 155 15 SER HB3 H 3.840 0.020 2 94 156 16 ALA H H 8.266 0.020 1 95 156 16 ALA HA H 4.443 0.020 1 96 156 16 ALA HB H 1.387 0.020 1 stop_ save_