data_17629 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Yeast Nbp2p SH3 domain in complex with a peptide from Ste20p ; _BMRB_accession_number 17629 _BMRB_flat_file_name bmr17629.str _Entry_type original _Submission_date 2011-05-07 _Accession_date 2011-05-07 _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 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" 482 "13C chemical shifts" 280 "15N chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-01-25 update BMRB 'update entry information' 2011-06-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Not known' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gorelik Maryna . . 2 Davidson Alan R. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Nbp2_SH3 and Ste20_peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Nbp2_SH3 $Nbp2_SH3 Ste20_peptide $Ste20_peptide 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_Nbp2_SH3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Nbp2_SH3 _Molecular_mass 7562.403 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 73 _Mol_residue_sequence ; MAIVNQRAVALYDFEPENDN ELRLAEGDIVFISYKHGQGW LVAENESGSKTGLVPEEFVS YIQPELEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -4 MET 2 -3 ALA 3 -2 ILE 4 -1 VAL 5 1 ASN 6 2 GLN 7 3 ARG 8 4 ALA 9 5 VAL 10 6 ALA 11 7 LEU 12 8 TYR 13 9 ASP 14 10 PHE 15 11 GLU 16 12 PRO 17 13 GLU 18 14 ASN 19 15 ASP 20 16 ASN 21 17 GLU 22 18 LEU 23 19 ARG 24 20 LEU 25 21 ALA 26 22 GLU 27 23 GLY 28 24 ASP 29 25 ILE 30 26 VAL 31 27 PHE 32 28 ILE 33 29 SER 34 30 TYR 35 31 LYS 36 32 HIS 37 33 GLY 38 34 GLN 39 35 GLY 40 36 TRP 41 37 LEU 42 38 VAL 43 39 ALA 44 40 GLU 45 41 ASN 46 42 GLU 47 43 SER 48 44 GLY 49 45 SER 50 46 LYS 51 47 THR 52 48 GLY 53 49 LEU 54 50 VAL 55 51 PRO 56 52 GLU 57 53 GLU 58 54 PHE 59 55 VAL 60 56 SER 61 57 TYR 62 58 ILE 63 59 GLN 64 60 PRO 65 61 GLU 66 62 LEU 67 63 GLU 68 64 HIS 69 65 HIS 70 66 HIS 71 67 HIS 72 68 HIS 73 69 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 1YN8 "Sh3 Domain Of Yeast Nbp2" 79.45 59 100.00 100.00 1.40e-33 PDB 2LCS "Yeast Nbp2p Sh3 Domain In Complex With A Peptide From Ste20p" 100.00 73 100.00 100.00 3.26e-45 DBJ BAA07790 "Nap1-binding protein [Saccharomyces cerevisiae]" 86.30 236 100.00 100.00 6.55e-37 DBJ GAA22392 "K7_Nbp2p [Saccharomyces cerevisiae Kyokai no. 7]" 86.30 234 98.41 100.00 1.86e-36 EMBL CAA90382 "Nbp2p [Saccharomyces cerevisiae]" 86.30 236 100.00 100.00 6.55e-37 EMBL CAY78665 "Nbp2p [Saccharomyces cerevisiae EC1118]" 86.30 236 100.00 100.00 6.55e-37 GB AAS56004 "YDR162C [Saccharomyces cerevisiae]" 86.30 236 100.00 100.00 6.55e-37 GB AHY75148 "Nbp2p [Saccharomyces cerevisiae YJM993]" 86.30 236 100.00 100.00 6.55e-37 GB AJP37876 "Nbp2p [Saccharomyces cerevisiae YJM1078]" 86.30 236 100.00 100.00 6.55e-37 GB AJU57998 "Nbp2p [Saccharomyces cerevisiae YJM189]" 86.30 236 100.00 100.00 6.55e-37 GB AJU58693 "Nbp2p [Saccharomyces cerevisiae YJM193]" 86.30 236 100.00 100.00 6.55e-37 REF NP_010446 "Nbp2p [Saccharomyces cerevisiae S288c]" 86.30 236 100.00 100.00 6.55e-37 SP Q12163 "RecName: Full=NAP1-binding protein 2" 86.30 236 100.00 100.00 6.55e-37 TPG DAA12002 "TPA: Nbp2p [Saccharomyces cerevisiae S288c]" 86.30 236 100.00 100.00 6.55e-37 stop_ save_ save_Ste20_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ste20_peptide _Molecular_mass 1639.933 _Mol_thiol_state 'not present' _Details . _Residue_count 16 _Mol_residue_sequence GKFIPSRPAPKPPSSA loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -9 GLY 2 -8 LYS 3 -7 PHE 4 -6 ILE 5 -5 PRO 6 -4 SER 7 -3 ARG 8 -2 PRO 9 -1 ALA 10 0 PRO 11 1 LYS 12 2 PRO 13 3 PRO 14 4 SER 15 5 SER 16 6 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 16970 Peptide_from_Serine/Threonine_kinase_Ste20 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 _Gene_mnemonic $Nbp2_SH3 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae Nbp2 $Ste20_peptide '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 $Nbp2_SH3 'recombinant technology' . . . . pET21 $Ste20_peptide '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 $Nbp2_SH3 0.7 mM '[U-99% 13C; U-99% 15N]' $Ste20_peptide 1.4 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.05% % 'natural abundance' D2O 5% % 'natural abundance' H2O 95% % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Nbp2_SH3 0.7 mM '[U-99% 13C; U-99% 15N]' $Ste20_peptide 1.4 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_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Nbp2_SH3 0.7 mM '[U-99% 13C; U-99% 15N]' $Ste20_peptide 0.7 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Nbp2_SH3 0.7 mM '[U-99% 13C; U-99% 15N]' $Ste20_peptide 0.7 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 'peak picking' 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'structure solution' 'data analysis' 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_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_N15_C13_filtered_2D_1H-1H_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'N15 C13 filtered 2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_15N_C13_filtered_2D_1H-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '15N C13 filtered 2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_13C_half-filtered_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '13C half-filtered 3D 1H-13C NOESY' _Sample_label $sample_4 save_ save_13C_filtered_2D_1H-1H_COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '13C filtered 2D 1H-1H COSY' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 273 . K pH 6.8 . pH pressure 1 . atm 'ionic strength' 100 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 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_ _Experiment_label '3D HNCO' '3D HN(CO)CA' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 'N15 C13 filtered 2D 1H-1H TOCSY' '15N C13 filtered 2D 1H-1H NOESY' '13C filtered 2D 1H-1H COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Nbp2_SH3 _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 -3 2 ALA H H 8.361 0.009 1 2 -3 2 ALA HA H 4.616 0.009 1 3 -3 2 ALA HB H 1.398 0.003 1 4 -3 2 ALA C C 176.439 0.000 1 5 -3 2 ALA CA C 51.573 0.015 1 6 -3 2 ALA CB C 20.200 0.016 1 7 -3 2 ALA N N 125.410 0.012 1 8 -2 3 ILE H H 8.470 0.009 1 9 -2 3 ILE HA H 4.146 0.003 1 10 -2 3 ILE HB H 1.826 0.005 1 11 -2 3 ILE HG12 H 1.540 0.003 2 12 -2 3 ILE HG13 H 1.215 0.006 2 13 -2 3 ILE HG2 H 0.912 0.001 1 14 -2 3 ILE HD1 H 0.879 0.007 1 15 -2 3 ILE C C 175.856 0.000 1 16 -2 3 ILE CA C 61.665 0.023 1 17 -2 3 ILE CB C 38.611 0.003 1 18 -2 3 ILE CG1 C 27.726 0.023 1 19 -2 3 ILE CG2 C 17.709 0.003 1 20 -2 3 ILE CD1 C 12.872 0.009 1 21 -2 3 ILE N N 123.092 0.008 1 22 -1 4 VAL H H 8.167 0.007 1 23 -1 4 VAL HA H 4.089 0.003 1 24 -1 4 VAL HB H 1.830 0.013 1 25 -1 4 VAL HG1 H 0.877 0.003 2 26 -1 4 VAL C C 175.190 0.000 1 27 -1 4 VAL CA C 62.779 0.000 1 28 -1 4 VAL CB C 33.532 0.013 1 29 -1 4 VAL CG1 C 20.801 0.016 2 30 -1 4 VAL N N 125.149 0.005 1 31 1 5 ASN H H 8.238 0.005 1 32 1 5 ASN HA H 4.661 0.005 1 33 1 5 ASN HB2 H 2.900 0.007 2 34 1 5 ASN HB3 H 2.775 0.007 2 35 1 5 ASN HD21 H 6.734 0.008 2 36 1 5 ASN HD22 H 7.447 0.009 2 37 1 5 ASN C C 174.455 0.000 1 38 1 5 ASN CA C 53.340 0.008 1 39 1 5 ASN CB C 37.870 0.000 1 40 1 5 ASN N N 121.258 0.020 1 41 1 5 ASN ND2 N 111.152 0.027 1 42 2 6 GLN H H 8.073 0.008 1 43 2 6 GLN HA H 4.546 0.004 1 44 2 6 GLN HB2 H 2.101 0.002 2 45 2 6 GLN HB3 H 1.844 0.006 2 46 2 6 GLN HG2 H 2.242 0.001 2 47 2 6 GLN HG3 H 2.182 0.001 2 48 2 6 GLN HE21 H 6.689 0.008 2 49 2 6 GLN HE22 H 7.474 0.010 2 50 2 6 GLN C C 174.756 0.000 1 51 2 6 GLN CA C 55.269 0.000 1 52 2 6 GLN CB C 31.970 0.000 1 53 2 6 GLN CG C 33.930 0.000 1 54 2 6 GLN N N 118.930 0.006 1 55 2 6 GLN NE2 N 112.264 0.022 1 56 3 7 ARG H H 8.722 0.010 1 57 3 7 ARG HA H 4.720 0.009 1 58 3 7 ARG HB2 H 1.802 0.003 2 59 3 7 ARG HB3 H 1.717 0.006 2 60 3 7 ARG HG2 H 1.571 0.005 2 61 3 7 ARG HG3 H 1.388 0.007 2 62 3 7 ARG HD2 H 3.183 0.002 2 63 3 7 ARG HD3 H 3.183 0.002 2 64 3 7 ARG C C 175.313 0.000 1 65 3 7 ARG CA C 56.469 0.000 1 66 3 7 ARG CB C 32.540 0.000 1 67 3 7 ARG CG C 28.590 0.000 1 68 3 7 ARG CD C 43.640 0.000 1 69 3 7 ARG N N 124.908 0.013 1 70 4 8 ALA H H 9.198 0.010 1 71 4 8 ALA HA H 4.990 0.010 1 72 4 8 ALA HB H 0.867 0.004 1 73 4 8 ALA C C 173.314 0.000 1 74 4 8 ALA CA C 50.770 0.000 1 75 4 8 ALA CB C 23.215 0.035 1 76 4 8 ALA N N 126.210 0.015 1 77 5 9 VAL H H 8.684 0.008 1 78 5 9 VAL HA H 5.283 0.005 1 79 5 9 VAL HB H 1.771 0.004 1 80 5 9 VAL HG1 H 0.833 0.002 2 81 5 9 VAL HG2 H 0.860 0.002 2 82 5 9 VAL C C 174.805 0.000 1 83 5 9 VAL CA C 57.825 0.000 1 84 5 9 VAL CB C 35.157 0.000 1 85 5 9 VAL CG1 C 19.521 0.000 2 86 5 9 VAL CG2 C 21.621 0.000 2 87 5 9 VAL N N 117.480 0.029 1 88 6 10 ALA H H 9.208 0.010 1 89 6 10 ALA HA H 4.675 0.003 1 90 6 10 ALA HB H 1.606 0.003 1 91 6 10 ALA C C 178.703 0.000 1 92 6 10 ALA CA C 51.821 0.001 1 93 6 10 ALA CB C 20.197 0.000 1 94 6 10 ALA N N 127.491 0.025 1 95 7 11 LEU H H 9.338 0.009 1 96 7 11 LEU HA H 3.886 0.002 1 97 7 11 LEU HB2 H 0.944 0.011 2 98 7 11 LEU HB3 H 0.453 0.008 2 99 7 11 LEU HG H 1.224 0.007 1 100 7 11 LEU HD1 H 0.612 0.006 2 101 7 11 LEU HD2 H 0.635 0.008 2 102 7 11 LEU C C 175.084 0.000 1 103 7 11 LEU CA C 55.345 0.000 1 104 7 11 LEU CB C 43.437 0.000 1 105 7 11 LEU CG C 26.492 0.000 1 106 7 11 LEU CD1 C 21.560 0.000 2 107 7 11 LEU CD2 C 25.293 0.000 2 108 7 11 LEU N N 127.224 0.019 1 109 8 12 TYR H H 6.988 0.007 1 110 8 12 TYR HA H 4.773 0.004 1 111 8 12 TYR HB2 H 3.175 0.003 2 112 8 12 TYR HB3 H 2.307 0.006 2 113 8 12 TYR HD1 H 6.614 0.003 3 114 8 12 TYR HD2 H 6.614 0.003 3 115 8 12 TYR HE1 H 6.613 0.002 3 116 8 12 TYR HE2 H 6.613 0.002 3 117 8 12 TYR C C 173.503 0.000 1 118 8 12 TYR CB C 42.787 0.054 1 119 8 12 TYR CD2 C 134.083 0.004 3 120 8 12 TYR CE2 C 117.600 0.000 3 121 8 12 TYR N N 111.211 0.011 1 122 9 13 ASP H H 8.361 0.009 1 123 9 13 ASP HA H 4.603 0.003 1 124 9 13 ASP HB2 H 2.827 0.002 2 125 9 13 ASP HB3 H 2.625 0.006 2 126 9 13 ASP C C 175.940 0.000 1 127 9 13 ASP CA C 54.569 0.000 1 128 9 13 ASP CB C 41.489 0.000 1 129 9 13 ASP N N 117.819 0.009 1 130 10 14 PHE H H 9.233 0.009 1 131 10 14 PHE HA H 5.075 0.005 1 132 10 14 PHE HB2 H 3.246 0.004 2 133 10 14 PHE HB3 H 2.829 0.005 2 134 10 14 PHE HD1 H 7.333 0.003 3 135 10 14 PHE HD2 H 7.333 0.003 3 136 10 14 PHE HE1 H 7.331 0.003 3 137 10 14 PHE HE2 H 7.331 0.003 3 138 10 14 PHE C C 172.522 0.000 1 139 10 14 PHE CA C 56.389 0.000 1 140 10 14 PHE CB C 42.864 0.000 1 141 10 14 PHE CD2 C 131.390 0.007 3 142 10 14 PHE CE2 C 128.977 0.001 3 143 10 14 PHE N N 122.300 0.010 1 144 11 15 GLU H H 8.234 0.007 1 145 11 15 GLU HA H 4.687 0.003 1 146 11 15 GLU HB2 H 1.823 0.004 2 147 11 15 GLU HB3 H 1.823 0.004 2 148 11 15 GLU HG2 H 2.217 0.003 2 149 11 15 GLU HG3 H 2.125 0.001 2 150 11 15 GLU C C 172.941 0.000 1 151 11 15 GLU CA C 51.415 0.000 1 152 11 15 GLU CB C 30.190 0.000 1 153 11 15 GLU CG C 34.911 0.000 1 154 11 15 GLU N N 128.991 0.008 1 155 12 16 PRO HA H 4.090 0.002 1 156 12 16 PRO HB2 H 1.866 0.011 2 157 12 16 PRO HB3 H 2.233 0.003 2 158 12 16 PRO HG2 H 1.998 0.004 2 159 12 16 PRO HG3 H 1.609 0.004 2 160 12 16 PRO HD2 H 3.713 0.006 2 161 12 16 PRO HD3 H 3.537 0.002 2 162 12 16 PRO C C 177.175 0.000 1 163 12 16 PRO CA C 62.599 0.000 1 164 12 16 PRO CB C 34.485 0.000 1 165 12 16 PRO CG C 27.651 0.022 1 166 12 16 PRO CD C 50.756 0.000 1 167 13 17 GLU H H 8.952 0.009 1 168 13 17 GLU HA H 4.379 0.001 1 169 13 17 GLU HB2 H 2.237 0.005 2 170 13 17 GLU HB3 H 1.598 0.004 2 171 13 17 GLU HG2 H 2.253 0.003 2 172 13 17 GLU HG3 H 2.198 0.001 2 173 13 17 GLU C C 175.065 0.000 1 174 13 17 GLU CA C 55.581 0.000 1 175 13 17 GLU CB C 31.777 0.000 1 176 13 17 GLU CG C 36.382 0.000 1 177 13 17 GLU N N 119.882 0.023 1 178 14 18 ASN H H 7.177 0.007 1 179 14 18 ASN HA H 4.870 0.005 1 180 14 18 ASN HB2 H 2.669 0.004 2 181 14 18 ASN HB3 H 2.445 0.004 2 182 14 18 ASN HD21 H 7.131 0.006 2 183 14 18 ASN HD22 H 7.640 0.008 2 184 14 18 ASN C C 175.256 0.000 1 185 14 18 ASN CA C 51.950 0.000 1 186 14 18 ASN CB C 43.446 0.000 1 187 14 18 ASN N N 114.565 0.012 1 188 14 18 ASN ND2 N 115.550 0.034 1 189 15 19 ASP H H 8.753 0.008 1 190 15 19 ASP HA H 4.512 0.004 1 191 15 19 ASP HB2 H 2.704 0.002 2 192 15 19 ASP HB3 H 2.704 0.002 2 193 15 19 ASP C C 175.848 0.000 1 194 15 19 ASP CA C 56.450 0.000 1 195 15 19 ASP CB C 40.659 0.000 1 196 15 19 ASP N N 120.622 0.037 1 197 16 20 ASN H H 8.124 0.010 1 198 16 20 ASN HA H 4.765 0.003 1 199 16 20 ASN HB2 H 3.200 0.007 2 200 16 20 ASN HB3 H 2.758 0.004 2 201 16 20 ASN HD21 H 6.040 0.006 2 202 16 20 ASN HD22 H 7.295 0.007 2 203 16 20 ASN C C 174.017 0.000 1 204 16 20 ASN CB C 37.418 0.018 1 205 16 20 ASN N N 115.197 0.005 1 206 16 20 ASN ND2 N 108.263 0.011 1 207 17 21 GLU H H 7.453 0.009 1 208 17 21 GLU HA H 4.849 0.003 1 209 17 21 GLU HB2 H 2.330 0.002 2 210 17 21 GLU HB3 H 2.241 0.001 2 211 17 21 GLU HG2 H 2.326 0.004 2 212 17 21 GLU HG3 H 2.025 0.007 2 213 17 21 GLU C C 174.638 0.000 1 214 17 21 GLU CA C 54.545 0.000 1 215 17 21 GLU CB C 31.708 0.000 1 216 17 21 GLU CG C 35.490 0.000 1 217 17 21 GLU N N 119.591 0.028 1 218 18 22 LEU H H 8.765 0.008 1 219 18 22 LEU HA H 4.355 0.003 1 220 18 22 LEU HB2 H 1.678 0.003 2 221 18 22 LEU HB3 H 0.623 0.003 2 222 18 22 LEU HG H 1.555 0.002 1 223 18 22 LEU HD1 H 0.756 0.005 2 224 18 22 LEU HD2 H 0.594 0.004 2 225 18 22 LEU C C 173.258 0.000 1 226 18 22 LEU CA C 53.448 0.000 1 227 18 22 LEU CB C 44.350 0.000 1 228 18 22 LEU CG C 26.234 0.000 1 229 18 22 LEU CD1 C 24.782 0.000 2 230 18 22 LEU CD2 C 25.994 0.000 2 231 18 22 LEU N N 126.694 0.010 1 232 19 23 ARG H H 8.023 0.008 1 233 19 23 ARG HA H 4.176 0.003 1 234 19 23 ARG HB2 H 1.713 0.002 2 235 19 23 ARG HB3 H 1.633 0.001 2 236 19 23 ARG HG2 H 1.829 0.003 2 237 19 23 ARG HG3 H 1.453 0.003 2 238 19 23 ARG HD2 H 3.309 0.007 2 239 19 23 ARG HD3 H 3.121 0.005 2 240 19 23 ARG C C 176.038 0.000 1 241 19 23 ARG CA C 57.119 0.000 1 242 19 23 ARG CB C 30.680 0.000 1 243 19 23 ARG CG C 27.886 0.000 1 244 19 23 ARG CD C 43.169 0.000 1 245 19 23 ARG N N 123.640 0.006 1 246 20 24 LEU H H 8.686 0.013 1 247 20 24 LEU HA H 4.926 0.002 1 248 20 24 LEU HB2 H 2.164 0.003 2 249 20 24 LEU HB3 H 1.408 0.006 2 250 20 24 LEU HG H 2.176 0.007 1 251 20 24 LEU HD1 H 0.850 0.004 2 252 20 24 LEU HD2 H 0.934 0.007 2 253 20 24 LEU C C 176.320 0.000 1 254 20 24 LEU CA C 53.589 0.000 1 255 20 24 LEU CB C 45.841 0.000 1 256 20 24 LEU CG C 25.720 0.000 1 257 20 24 LEU CD1 C 25.230 0.000 2 258 20 24 LEU CD2 C 24.580 0.000 2 259 20 24 LEU N N 122.047 0.021 1 260 21 25 ALA H H 8.747 0.009 1 261 21 25 ALA HA H 5.050 0.006 1 262 21 25 ALA HB H 1.376 0.005 1 263 21 25 ALA C C 176.497 0.000 1 264 21 25 ALA CA C 49.736 0.000 1 265 21 25 ALA CB C 20.767 0.000 1 266 21 25 ALA N N 127.826 0.005 1 267 22 26 GLU H H 8.756 0.008 1 268 22 26 GLU HA H 3.191 0.003 1 269 22 26 GLU HB2 H 1.839 0.001 2 270 22 26 GLU HB3 H 1.748 0.004 2 271 22 26 GLU HG2 H 2.082 0.007 2 272 22 26 GLU HG3 H 1.903 0.003 2 273 22 26 GLU C C 177.095 0.000 1 274 22 26 GLU CA C 58.455 0.000 1 275 22 26 GLU CB C 29.440 0.000 1 276 22 26 GLU CG C 35.240 0.000 1 277 22 26 GLU N N 121.396 0.005 1 278 23 27 GLY H H 8.878 0.008 1 279 23 27 GLY HA2 H 4.434 0.005 2 280 23 27 GLY HA3 H 3.434 0.003 2 281 23 27 GLY C C 174.571 0.000 1 282 23 27 GLY CA C 44.776 0.000 1 283 23 27 GLY N N 115.237 0.010 1 284 24 28 ASP H H 8.655 0.009 1 285 24 28 ASP HA H 4.482 0.005 1 286 24 28 ASP HB2 H 2.822 0.004 2 287 24 28 ASP HB3 H 2.576 0.002 2 288 24 28 ASP C C 174.781 0.000 1 289 24 28 ASP CA C 55.493 0.000 1 290 24 28 ASP CB C 41.734 0.000 1 291 24 28 ASP N N 122.805 0.014 1 292 25 29 ILE H H 8.484 0.013 1 293 25 29 ILE HA H 4.909 0.007 1 294 25 29 ILE HB H 1.781 0.004 1 295 25 29 ILE HG12 H 1.568 0.005 2 296 25 29 ILE HG13 H 1.329 0.004 2 297 25 29 ILE HG2 H 0.707 0.004 1 298 25 29 ILE HD1 H 0.775 0.004 1 299 25 29 ILE C C 176.392 0.000 1 300 25 29 ILE CA C 58.935 0.000 1 301 25 29 ILE CB C 37.610 0.000 1 302 25 29 ILE CG1 C 27.497 0.000 1 303 25 29 ILE CG2 C 17.581 0.000 1 304 25 29 ILE CD1 C 11.425 0.033 1 305 25 29 ILE N N 120.912 0.030 1 306 26 30 VAL H H 8.840 0.010 1 307 26 30 VAL HA H 4.844 0.005 1 308 26 30 VAL HB H 2.063 0.004 1 309 26 30 VAL HG1 H 0.749 0.006 2 310 26 30 VAL HG2 H 0.522 0.017 2 311 26 30 VAL C C 173.455 0.000 1 312 26 30 VAL CA C 58.135 0.000 1 313 26 30 VAL CB C 35.470 0.000 1 314 26 30 VAL CG1 C 22.726 0.000 2 315 26 30 VAL CG2 C 18.261 0.000 2 316 26 30 VAL N N 118.766 0.015 1 317 27 31 PHE H H 8.961 0.007 1 318 27 31 PHE HA H 4.966 0.005 1 319 27 31 PHE HB2 H 2.894 0.018 2 320 27 31 PHE HB3 H 2.854 0.002 2 321 27 31 PHE HD1 H 7.030 0.005 3 322 27 31 PHE HD2 H 7.030 0.005 3 323 27 31 PHE HE1 H 7.304 0.005 3 324 27 31 PHE HE2 H 7.304 0.005 3 325 27 31 PHE HZ H 7.222 0.005 1 326 27 31 PHE C C 175.600 0.000 1 327 27 31 PHE CA C 56.697 0.000 1 328 27 31 PHE CB C 41.170 0.000 1 329 27 31 PHE CD1 C 131.683 0.006 3 330 27 31 PHE CE1 C 131.204 0.010 3 331 27 31 PHE CZ C 129.463 0.000 1 332 27 31 PHE N N 118.993 0.040 1 333 28 32 ILE H H 9.043 0.009 1 334 28 32 ILE HA H 4.370 0.007 1 335 28 32 ILE HB H 2.251 0.004 1 336 28 32 ILE HG12 H 1.515 0.008 2 337 28 32 ILE HG13 H 1.232 0.006 2 338 28 32 ILE HG2 H 0.915 0.006 1 339 28 32 ILE HD1 H 0.499 0.003 1 340 28 32 ILE C C 175.776 0.000 1 341 28 32 ILE CA C 58.549 0.000 1 342 28 32 ILE CB C 36.035 0.000 1 343 28 32 ILE CG1 C 26.110 0.000 1 344 28 32 ILE CG2 C 18.261 0.000 1 345 28 32 ILE CD1 C 10.848 0.000 1 346 28 32 ILE N N 124.714 0.009 1 347 29 33 SER H H 9.128 0.008 1 348 29 33 SER HA H 4.630 0.002 1 349 29 33 SER HB2 H 3.857 0.003 2 350 29 33 SER HB3 H 3.736 0.004 2 351 29 33 SER C C 175.353 0.000 1 352 29 33 SER CA C 59.396 0.000 1 353 29 33 SER CB C 63.616 0.012 1 354 29 33 SER N N 124.251 0.028 1 355 30 34 TYR H H 7.457 0.006 1 356 30 34 TYR HA H 4.848 0.009 1 357 30 34 TYR HB2 H 3.187 0.005 2 358 30 34 TYR HB3 H 2.952 0.005 2 359 30 34 TYR HD1 H 6.918 0.004 3 360 30 34 TYR HD2 H 6.918 0.004 3 361 30 34 TYR HE1 H 6.805 0.008 3 362 30 34 TYR HE2 H 6.805 0.008 3 363 30 34 TYR C C 172.582 0.000 1 364 30 34 TYR CA C 57.122 0.000 1 365 30 34 TYR CB C 40.260 0.012 1 366 30 34 TYR CD1 C 133.700 0.001 3 367 30 34 TYR CE1 C 117.902 0.014 3 368 30 34 TYR N N 114.956 0.021 1 369 31 35 LYS H H 8.697 0.010 1 370 31 35 LYS HA H 4.599 0.004 1 371 31 35 LYS HB2 H 1.878 0.003 2 372 31 35 LYS HB3 H 1.633 0.003 2 373 31 35 LYS HG2 H 1.394 0.006 2 374 31 35 LYS HG3 H 1.226 0.006 2 375 31 35 LYS HD2 H 1.653 0.007 2 376 31 35 LYS HD3 H 1.653 0.007 2 377 31 35 LYS HE2 H 2.938 0.003 2 378 31 35 LYS HE3 H 2.938 0.003 2 379 31 35 LYS C C 175.174 0.000 1 380 31 35 LYS CA C 55.747 0.032 1 381 31 35 LYS CB C 33.299 0.026 1 382 31 35 LYS CG C 25.063 0.012 1 383 31 35 LYS CD C 29.504 0.000 1 384 31 35 LYS CE C 41.738 0.009 1 385 31 35 LYS N N 122.237 0.031 1 386 32 36 HIS H H 8.122 0.009 1 387 32 36 HIS HA H 4.652 0.004 1 388 32 36 HIS HB2 H 3.195 0.008 2 389 32 36 HIS HB3 H 2.882 0.005 2 390 32 36 HIS HD2 H 6.979 0.009 1 391 32 36 HIS C C 175.918 0.000 1 392 32 36 HIS CA C 58.334 0.010 1 393 32 36 HIS CB C 32.782 0.010 1 394 32 36 HIS CD2 C 118.617 0.020 1 395 32 36 HIS N N 127.413 0.009 1 396 33 37 GLY H H 8.000 0.012 1 397 33 37 GLY HA2 H 4.432 0.003 2 398 33 37 GLY HA3 H 3.978 0.008 2 399 33 37 GLY C C 174.073 0.000 1 400 33 37 GLY CA C 43.784 0.055 1 401 33 37 GLY N N 105.5 0.022 1 402 34 38 GLN H H 9.025 0.008 1 403 34 38 GLN HA H 4.091 0.002 1 404 34 38 GLN HB2 H 2.469 0.007 2 405 34 38 GLN HB3 H 2.469 0.007 2 406 34 38 GLN HG2 H 2.456 0.002 2 407 34 38 GLN HG3 H 2.456 0.002 2 408 34 38 GLN HE21 H 6.862 0.009 2 409 34 38 GLN HE22 H 7.613 0.009 2 410 34 38 GLN C C 175.546 0.000 1 411 34 38 GLN CA C 56.938 0.056 1 412 34 38 GLN CB C 27.560 0.000 1 413 34 38 GLN CG C 34.629 0.000 1 414 34 38 GLN N N 114.228 0.016 1 415 34 38 GLN NE2 N 111.807 0.020 1 416 35 39 GLY H H 8.664 0.010 1 417 35 39 GLY HA2 H 4.057 0.009 2 418 35 39 GLY HA3 H 3.746 0.005 2 419 35 39 GLY C C 174.892 0.000 1 420 35 39 GLY CA C 45.610 0.025 1 421 35 39 GLY N N 104.0 0.012 1 422 36 40 TRP H H 7.938 0.007 1 423 36 40 TRP HA H 5.251 0.003 1 424 36 40 TRP HB2 H 3.314 0.010 2 425 36 40 TRP HB3 H 3.191 0.006 2 426 36 40 TRP HD1 H 7.294 0.008 1 427 36 40 TRP HE1 H 10.077 0.008 1 428 36 40 TRP HE3 H 7.316 0.005 1 429 36 40 TRP HZ2 H 7.313 0.008 1 430 36 40 TRP HZ3 H 6.418 0.008 1 431 36 40 TRP HH2 H 6.973 0.006 1 432 36 40 TRP C C 175.702 0.000 1 433 36 40 TRP CA C 56.599 0.007 1 434 36 40 TRP CB C 33.358 0.008 1 435 36 40 TRP CD1 C 128.805 0.010 1 436 36 40 TRP CE3 C 121.090 0.022 1 437 36 40 TRP CZ2 C 114.904 0.026 1 438 36 40 TRP CZ3 C 120.005 0.000 1 439 36 40 TRP CH2 C 123.360 0.000 1 440 36 40 TRP N N 120.355 0.034 1 441 36 40 TRP NE1 N 129.350 0.016 1 442 37 41 LEU H H 9.626 0.012 1 443 37 41 LEU HA H 4.967 0.006 1 444 37 41 LEU HB2 H 1.741 0.008 2 445 37 41 LEU HB3 H 1.541 0.009 2 446 37 41 LEU HG H 1.484 0.007 1 447 37 41 LEU HD1 H 0.990 0.010 2 448 37 41 LEU HD2 H 0.847 0.007 2 449 37 41 LEU C C 174.893 0.000 1 450 37 41 LEU CA C 52.939 0.001 1 451 37 41 LEU CB C 44.656 0.028 1 452 37 41 LEU CG C 27.020 0.000 1 453 37 41 LEU CD1 C 22.851 0.006 2 454 37 41 LEU CD2 C 26.698 0.039 2 455 37 41 LEU N N 121.736 0.016 1 456 38 42 VAL H H 8.593 0.010 1 457 38 42 VAL HA H 4.108 0.003 1 458 38 42 VAL HB H 1.304 0.006 1 459 38 42 VAL HG1 H 0.706 0.005 2 460 38 42 VAL HG2 H 0.483 0.005 2 461 38 42 VAL C C 173.905 0.000 1 462 38 42 VAL CA C 63.299 0.017 1 463 38 42 VAL CB C 31.762 0.012 1 464 38 42 VAL CG1 C 22.699 0.031 2 465 38 42 VAL CG2 C 21.390 0.017 2 466 38 42 VAL N N 120.248 0.010 1 467 39 43 ALA H H 9.080 0.006 1 468 39 43 ALA HA H 5.489 0.005 1 469 39 43 ALA HB H 1.180 0.005 1 470 39 43 ALA C C 174.736 0.000 1 471 39 43 ALA CA C 49.698 0.001 1 472 39 43 ALA CB C 25.126 0.012 1 473 39 43 ALA N N 130.238 0.019 1 474 40 44 GLU H H 9.055 0.008 1 475 40 44 GLU HA H 5.370 0.005 1 476 40 44 GLU HB2 H 2.259 0.003 2 477 40 44 GLU HB3 H 2.115 0.003 2 478 40 44 GLU HG2 H 2.601 0.003 2 479 40 44 GLU HG3 H 2.361 0.003 2 480 40 44 GLU C C 176.343 0.000 1 481 40 44 GLU CA C 53.914 0.020 1 482 40 44 GLU CB C 34.438 0.038 1 483 40 44 GLU CG C 36.264 0.025 1 484 40 44 GLU N N 118.066 0.027 1 485 41 45 ASN H H 8.342 0.016 1 486 41 45 ASN HA H 4.820 0.001 1 487 41 45 ASN HB2 H 3.597 0.004 2 488 41 45 ASN HB3 H 2.953 0.004 2 489 41 45 ASN HD21 H 6.854 0.009 2 490 41 45 ASN HD22 H 7.769 0.012 2 491 41 45 ASN C C 175.581 0.000 1 492 41 45 ASN CA C 52.001 0.036 1 493 41 45 ASN CB C 37.767 0.020 1 494 41 45 ASN N N 118.721 0.015 1 495 41 45 ASN ND2 N 109.443 0.044 1 496 42 46 GLU H H 8.521 0.009 1 497 42 46 GLU HA H 3.950 0.001 1 498 42 46 GLU HB2 H 2.307 0.003 2 499 42 46 GLU HB3 H 2.095 0.002 2 500 42 46 GLU HG2 H 2.307 0.006 2 501 42 46 GLU HG3 H 2.307 0.006 2 502 42 46 GLU C C 177.658 0.000 1 503 42 46 GLU CA C 60.138 0.000 1 504 42 46 GLU CB C 29.508 0.016 1 505 42 46 GLU CG C 36.479 0.035 1 506 42 46 GLU N N 120.491 0.017 1 507 43 47 SER H H 8.029 0.007 1 508 43 47 SER HA H 4.376 0.002 1 509 43 47 SER HB2 H 4.048 0.004 2 510 43 47 SER HB3 H 3.900 0.002 2 511 43 47 SER C C 175.760 0.000 1 512 43 47 SER CA C 58.349 0.000 1 513 43 47 SER CB C 63.906 0.031 1 514 43 47 SER N N 109.172 0.011 1 515 44 48 GLY H H 8.002 0.009 1 516 44 48 GLY HA2 H 4.088 0.003 2 517 44 48 GLY HA3 H 3.805 0.001 2 518 44 48 GLY C C 174.289 0.000 1 519 44 48 GLY CA C 45.946 0.020 1 520 44 48 GLY N N 112.365 0.015 1 521 45 49 SER H H 8.529 0.007 1 522 45 49 SER HA H 4.387 0.001 1 523 45 49 SER HB2 H 4.064 0.002 2 524 45 49 SER HB3 H 3.813 0.000 2 525 45 49 SER C C 174.474 0.000 1 526 45 49 SER CA C 58.778 0.030 1 527 45 49 SER CB C 64.138 0.004 1 528 45 49 SER N N 116.280 0.005 1 529 46 50 LYS H H 7.879 0.011 1 530 46 50 LYS HA H 4.677 0.002 1 531 46 50 LYS HB2 H 1.720 0.005 2 532 46 50 LYS HB3 H 1.564 0.008 2 533 46 50 LYS HG2 H 1.434 0.002 2 534 46 50 LYS HG3 H 1.396 0.001 2 535 46 50 LYS HD2 H 1.726 0.004 2 536 46 50 LYS HD3 H 1.726 0.004 2 537 46 50 LYS HE2 H 2.995 0.013 2 538 46 50 LYS HE3 H 2.995 0.013 2 539 46 50 LYS C C 173.788 0.000 1 540 46 50 LYS CA C 55.921 0.028 1 541 46 50 LYS CB C 36.662 0.020 1 542 46 50 LYS CG C 25.437 0.025 1 543 46 50 LYS CD C 28.981 0.036 1 544 46 50 LYS CE C 42.230 0.007 1 545 46 50 LYS N N 122.336 0.017 1 546 47 51 THR H H 8.003 0.010 1 547 47 51 THR HA H 5.465 0.007 1 548 47 51 THR HB H 3.968 0.004 1 549 47 51 THR HG2 H 1.036 0.005 1 550 47 51 THR C C 173.478 0.000 1 551 47 51 THR CA C 59.703 0.003 1 552 47 51 THR CB C 71.505 0.027 1 553 47 51 THR CG2 C 21.032 0.027 1 554 47 51 THR N N 116.498 0.010 1 555 48 52 GLY H H 9.039 0.008 1 556 48 52 GLY HA2 H 3.744 0.002 2 557 48 52 GLY HA3 H 3.744 0.002 2 558 48 52 GLY C C 170.386 0.000 1 559 48 52 GLY CA C 45.377 0.015 1 560 48 52 GLY N N 110.609 0.011 1 561 49 53 LEU H H 9.169 0.009 1 562 49 53 LEU HA H 5.199 0.005 1 563 49 53 LEU HB2 H 1.333 0.005 2 564 49 53 LEU HB3 H 1.233 0.011 2 565 49 53 LEU HG H 1.346 0.009 1 566 49 53 LEU HD1 H 0.000 0.004 2 567 49 53 LEU HD2 H 0.510 0.005 2 568 49 53 LEU C C 177.929 0.000 1 569 49 53 LEU CA C 54.618 0.024 1 570 49 53 LEU CB C 44.044 0.014 1 571 49 53 LEU CG C 26.945 0.077 1 572 49 53 LEU CD1 C 25.229 0.052 2 573 49 53 LEU CD2 C 23.755 0.033 2 574 49 53 LEU N N 120.239 0.011 1 575 50 54 VAL H H 9.191 0.008 1 576 50 54 VAL HA H 4.840 0.005 1 577 50 54 VAL HB H 1.677 0.004 1 578 50 54 VAL HG1 H 1.072 0.007 2 579 50 54 VAL HG2 H 0.587 0.017 2 580 50 54 VAL C C 172.319 0.000 1 581 50 54 VAL CA C 57.190 0.031 1 582 50 54 VAL CB C 34.202 0.008 1 583 50 54 VAL CG1 C 23.826 0.002 2 584 50 54 VAL CG2 C 25.994 0.000 2 585 50 54 VAL N N 111.925 0.021 1 586 51 55 PRO HA H 4.113 0.006 1 587 51 55 PRO HB2 H 1.422 0.006 2 588 51 55 PRO HB3 H 1.422 0.006 2 589 51 55 PRO HG2 H 0.267 0.007 2 590 51 55 PRO HG3 H -0.072 0.006 2 591 51 55 PRO HD2 H 2.047 0.003 2 592 51 55 PRO HD3 H 2.005 0.009 2 593 51 55 PRO C C 178.107 0.000 1 594 51 55 PRO CA C 61.036 0.027 1 595 51 55 PRO CB C 31.430 0.032 1 596 51 55 PRO CG C 28.149 0.019 1 597 51 55 PRO CD C 49.532 0.017 1 598 52 56 GLU H H 8.503 0.009 1 599 52 56 GLU HA H 3.756 0.004 1 600 52 56 GLU HB2 H 1.832 0.005 2 601 52 56 GLU HB3 H 1.682 0.004 2 602 52 56 GLU HG2 H 2.220 0.005 2 603 52 56 GLU HG3 H 2.124 0.009 2 604 52 56 GLU C C 177.586 0.000 1 605 52 56 GLU CA C 59.052 0.032 1 606 52 56 GLU CB C 30.213 0.021 1 607 52 56 GLU CG C 35.827 0.011 1 608 52 56 GLU N N 126.923 0.017 1 609 53 57 GLU H H 8.743 0.006 1 610 53 57 GLU HA H 4.335 0.001 1 611 53 57 GLU HB2 H 2.227 0.005 2 612 53 57 GLU HB3 H 1.993 0.004 2 613 53 57 GLU HG2 H 2.448 0.004 2 614 53 57 GLU HG3 H 2.277 0.005 2 615 53 57 GLU C C 175.950 0.000 1 616 53 57 GLU CA C 57.634 0.013 1 617 53 57 GLU CB C 29.815 0.011 1 618 53 57 GLU CG C 37.808 0.008 1 619 53 57 GLU N N 113.138 0.008 1 620 54 58 PHE H H 8.002 0.009 1 621 54 58 PHE HA H 4.787 0.005 1 622 54 58 PHE HB2 H 3.291 0.013 2 623 54 58 PHE HB3 H 3.169 0.003 2 624 54 58 PHE HD1 H 7.151 0.005 3 625 54 58 PHE HD2 H 7.151 0.005 3 626 54 58 PHE HE1 H 7.369 0.007 3 627 54 58 PHE HE2 H 7.369 0.007 3 628 54 58 PHE HZ H 7.218 0.003 1 629 54 58 PHE C C 174.773 0.000 1 630 54 58 PHE CB C 38.671 0.019 1 631 54 58 PHE CD2 C 130.728 0.001 3 632 54 58 PHE CE2 C 131.948 0.002 3 633 54 58 PHE CZ C 130.294 0.000 1 634 54 58 PHE N N 116.994 0.043 1 635 55 59 VAL H H 7.328 0.008 1 636 55 59 VAL HA H 5.410 0.004 1 637 55 59 VAL HB H 1.637 0.004 1 638 55 59 VAL HG1 H 0.441 0.011 2 639 55 59 VAL HG2 H 0.526 0.006 2 640 55 59 VAL C C 173.781 0.000 1 641 55 59 VAL CA C 57.922 0.004 1 642 55 59 VAL CB C 35.172 0.003 1 643 55 59 VAL CG1 C 17.861 0.016 2 644 55 59 VAL CG2 C 20.468 0.001 2 645 55 59 VAL N N 110.037 0.019 1 646 56 60 SER H H 8.512 0.010 1 647 56 60 SER HA H 4.711 0.008 1 648 56 60 SER HB2 H 3.564 0.003 2 649 56 60 SER HB3 H 3.564 0.003 2 650 56 60 SER C C 174.901 0.000 1 651 56 60 SER CA C 55.416 0.002 1 652 56 60 SER CB C 64.846 0.001 1 653 56 60 SER N N 113.247 0.016 1 654 57 61 TYR H H 8.560 0.006 1 655 57 61 TYR HA H 4.574 0.004 1 656 57 61 TYR HB2 H 3.060 0.005 2 657 57 61 TYR HB3 H 2.809 0.008 2 658 57 61 TYR HD1 H 7.054 0.005 3 659 57 61 TYR HD2 H 7.054 0.005 3 660 57 61 TYR HE1 H 6.645 0.007 3 661 57 61 TYR HE2 H 6.645 0.007 3 662 57 61 TYR C C 176.232 0.000 1 663 57 61 TYR CA C 59.240 0.015 1 664 57 61 TYR CB C 37.986 0.010 1 665 57 61 TYR CD1 C 132.300 0.000 3 666 57 61 TYR CE1 C 118.072 0.034 3 667 57 61 TYR N N 126.709 0.007 1 668 58 62 ILE H H 8.303 0.011 1 669 58 62 ILE HA H 4.243 0.003 1 670 58 62 ILE HB H 1.686 0.003 1 671 58 62 ILE HG12 H 1.412 0.004 2 672 58 62 ILE HG13 H 0.993 0.005 2 673 58 62 ILE HG2 H 0.876 0.005 1 674 58 62 ILE HD1 H 0.754 0.005 1 675 58 62 ILE C C 175.812 0.000 1 676 58 62 ILE CA C 60.630 0.007 1 677 58 62 ILE CB C 39.160 0.009 1 678 58 62 ILE CG1 C 27.358 0.005 1 679 58 62 ILE CG2 C 17.598 0.005 1 680 58 62 ILE CD1 C 13.191 0.006 1 681 58 62 ILE N N 122.059 0.006 1 682 59 63 GLN H H 8.653 0.007 1 683 59 63 GLN HA H 4.640 0.002 1 684 59 63 GLN HB2 H 2.165 0.003 2 685 59 63 GLN HB3 H 1.968 0.003 2 686 59 63 GLN HG2 H 2.410 0.005 2 687 59 63 GLN HG3 H 2.410 0.005 2 688 59 63 GLN HE21 H 6.882 0.008 2 689 59 63 GLN HE22 H 7.610 0.009 2 690 59 63 GLN C C 173.943 0.000 1 691 59 63 GLN CA C 53.671 0.041 1 692 59 63 GLN CB C 28.766 0.005 1 693 59 63 GLN CG C 33.520 0.001 1 694 59 63 GLN N N 126.168 0.021 1 695 59 63 GLN NE2 N 112.405 0.010 1 696 60 64 PRO HA H 4.420 0.003 1 697 60 64 PRO HB2 H 1.932 0.005 2 698 60 64 PRO HB3 H 2.318 0.008 2 699 60 64 PRO HG2 H 2.050 0.005 2 700 60 64 PRO HG3 H 2.050 0.005 2 701 60 64 PRO HD2 H 3.823 0.004 2 702 60 64 PRO HD3 H 3.754 0.005 2 703 60 64 PRO C C 176.909 0.000 1 704 60 64 PRO CA C 63.506 0.010 1 705 60 64 PRO CB C 32.218 0.007 1 706 60 64 PRO CG C 27.432 0.008 1 707 60 64 PRO CD C 50.804 0.048 1 708 61 65 GLU H H 8.696 0.008 1 709 61 65 GLU HA H 4.230 0.004 1 710 61 65 GLU HB2 H 2.038 0.004 2 711 61 65 GLU HB3 H 1.939 0.004 2 712 61 65 GLU HG2 H 2.309 0.004 2 713 61 65 GLU HG3 H 2.258 0.001 2 714 61 65 GLU C C 176.513 0.000 1 715 61 65 GLU CA C 56.756 0.003 1 716 61 65 GLU CB C 29.927 0.013 1 717 61 65 GLU CG C 36.299 0.000 1 718 61 65 GLU N N 120.482 0.005 1 719 62 66 LEU H H 8.161 0.008 1 720 62 66 LEU HA H 4.311 0.005 1 721 62 66 LEU HB2 H 1.602 0.000 2 722 62 66 LEU HB3 H 1.527 0.001 2 723 62 66 LEU HG H 1.579 0.008 1 724 62 66 LEU HD1 H 0.906 0.001 2 725 62 66 LEU HD2 H 0.844 0.000 2 726 62 66 LEU C C 177.273 0.000 1 727 62 66 LEU CA C 55.050 0.000 1 728 62 66 LEU CB C 42.397 0.006 1 729 62 66 LEU CG C 27.040 0.000 1 730 62 66 LEU CD1 C 24.983 0.007 2 731 62 66 LEU CD2 C 23.346 0.000 2 732 62 66 LEU N N 122.745 0.007 1 733 63 67 GLU H H 8.230 0.009 1 734 63 67 GLU HA H 4.170 0.001 1 735 63 67 GLU HB2 H 1.891 0.005 2 736 63 67 GLU HB3 H 1.891 0.005 2 737 63 67 GLU HG2 H 2.201 0.001 2 738 63 67 GLU HG3 H 2.119 0.002 2 739 63 67 GLU CA C 56.659 0.004 1 740 63 67 GLU CB C 30.313 0.017 1 741 63 67 GLU CG C 36.253 0.006 1 742 63 67 GLU N N 120.974 0.005 1 stop_ save_ save_assigned_chem_shift__list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HN(CO)CA' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 'N15 C13 filtered 2D 1H-1H TOCSY' '15N C13 filtered 2D 1H-1H NOESY' '13C filtered 2D 1H-1H COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Ste20_peptide _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 -9 1 GLY HA2 H 3.805 0.003 2 2 -9 1 GLY HA3 H 3.805 0.003 2 3 -9 1 GLY H H 8.192 0.000 1 4 -8 2 LYS H H 8.079 0.004 1 5 -8 2 LYS HA H 4.118 0.002 1 6 -8 2 LYS HB2 H 1.434 0.013 2 7 -8 2 LYS HB3 H 1.434 0.013 2 8 -8 2 LYS HG2 H 1.124 0.000 2 9 -8 2 LYS HG3 H 1.030 0.000 2 10 -8 2 LYS HD2 H 1.501 0.000 2 11 -8 2 LYS HD3 H 1.501 0.000 2 12 -8 2 LYS HE2 H 2.851 0.001 2 13 -8 2 LYS HE3 H 2.851 0.001 2 14 -7 3 PHE H H 8.251 0.000 1 15 -7 3 PHE HA H 4.421 0.007 1 16 -7 3 PHE HB2 H 2.831 0.009 2 17 -7 3 PHE HB3 H 2.771 0.006 2 18 -7 3 PHE HD1 H 7.208 0.007 3 19 -7 3 PHE HD2 H 7.208 0.007 3 20 -7 3 PHE HE1 H 7.340 0.006 3 21 -7 3 PHE HE2 H 7.340 0.006 3 22 -6 4 ILE H H 7.775 0.006 1 23 -6 4 ILE HA H 4.215 0.004 1 24 -6 4 ILE HB H 1.679 0.000 1 25 -6 4 ILE HG12 H 1.397 0.000 2 26 -6 4 ILE HG13 H 1.088 0.000 2 27 -6 4 ILE HG2 H 0.795 0.000 1 28 -6 4 ILE HD1 H 0.795 0.000 1 29 -5 5 PRO HA H 3.759 0.010 1 30 -5 5 PRO HB2 H 1.095 0.013 2 31 -5 5 PRO HB3 H 1.607 0.012 2 32 -5 5 PRO HG2 H 1.839 0.012 2 33 -5 5 PRO HG3 H 1.178 0.012 2 34 -5 5 PRO HD2 H 3.335 0.010 2 35 -5 5 PRO HD3 H 3.001 0.012 2 36 -4 6 SER H H 9.042 0.003 1 37 -4 6 SER HA H 4.439 0.002 1 38 -4 6 SER HB2 H 3.866 0.012 2 39 -4 6 SER HB3 H 3.866 0.012 2 40 -3 7 ARG H H 7.601 0.003 1 41 -3 7 ARG HA H 4.998 0.002 1 42 -3 7 ARG HB2 H 2.006 0.000 2 43 -3 7 ARG HB3 H 1.933 0.000 2 44 -3 7 ARG HG2 H 1.807 0.013 2 45 -3 7 ARG HG3 H 1.583 0.013 2 46 -3 7 ARG HD2 H 3.353 0.005 2 47 -3 7 ARG HD3 H 3.030 0.006 2 48 -3 7 ARG HE H 9.346 0.009 1 49 -2 8 PRO HB2 H 1.801 0.007 2 50 -2 8 PRO HB3 H 2.398 0.003 2 51 -2 8 PRO HG2 H 2.094 0.000 2 52 -2 8 PRO HG3 H 2.006 0.000 2 53 -2 8 PRO HD2 H 3.841 0.003 2 54 -2 8 PRO HD3 H 3.696 0.001 2 55 -1 9 ALA H H 8.571 0.003 1 56 -1 9 ALA HA H 3.604 0.004 1 57 -1 9 ALA HB H 0.202 0.007 1 58 0 10 PRO HA H 4.469 0.002 1 59 0 10 PRO HB2 H 2.098 0.005 2 60 0 10 PRO HB3 H 2.282 0.003 2 61 0 10 PRO HG2 H 2.038 0.000 2 62 0 10 PRO HG3 H 1.627 0.003 2 63 0 10 PRO HD2 H 3.493 0.001 2 64 0 10 PRO HD3 H 2.645 0.004 2 65 1 11 LYS H H 8.270 0.004 1 66 1 11 LYS HA H 4.547 0.005 1 67 1 11 LYS HD2 H 1.663 0.003 2 68 1 11 LYS HD3 H 1.663 0.003 2 69 1 11 LYS HE2 H 3.004 0.000 2 70 1 11 LYS HE3 H 3.004 0.000 2 71 2 12 PRO HA H 3.755 0.004 1 72 2 12 PRO HB2 H 0.905 0.004 2 73 2 12 PRO HB3 H 1.046 0.009 2 74 2 12 PRO HG2 H 1.786 0.005 2 75 2 12 PRO HG3 H 1.410 0.005 2 76 2 12 PRO HD2 H 3.590 0.006 2 77 2 12 PRO HD3 H 3.461 0.001 2 78 3 13 PRO HA H 4.318 0.001 1 79 3 13 PRO HB2 H 1.833 0.000 2 80 3 13 PRO HB3 H 2.190 0.000 2 81 3 13 PRO HG2 H 1.944 0.012 2 82 3 13 PRO HG3 H 1.735 0.016 2 83 3 13 PRO HD2 H 3.058 0.011 2 84 3 13 PRO HD3 H 2.094 0.007 2 85 4 14 SER H H 8.138 0.002 1 86 4 14 SER HA H 4.361 0.000 1 87 4 14 SER HB2 H 3.880 0.000 2 88 4 14 SER HB3 H 3.807 0.000 2 89 6 16 ALA H H 8.263 0.000 1 90 6 16 ALA HA H 4.301 0.000 1 91 6 16 ALA HB H 1.388 0.000 1 stop_ save_