data_11452 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR chemical shift assignments for stomagen from Arabidopsis thaliana ; _BMRB_accession_number 11452 _BMRB_flat_file_name bmr11452.str _Entry_type original _Submission_date 2011-09-01 _Accession_date 2011-09-27 _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 Ohki Shinya . . 2 Takeuchi Makoto . . 3 Mori Masashi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 234 "13C chemical shifts" 153 "15N chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-07 original author . stop_ _Original_release_date 2012-08-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The NMR structure of stomagen reveals the basis of stomatal density regulation by plant peptide hormones' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22027592 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ohki Shinya . . 2 Takeuchi Makoto . . 3 Mori Masashi . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature Communications' _Journal_volume 2 _Journal_issue 512 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name stomagen _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'stomagen peptide' $entiy_1 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_entiy_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'stomagen peptide' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'positive regulator of stomatal density' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 45 _Mol_residue_sequence ; IGSTAPTCTYNECRGCRYKC RAEQVPVEGNDPINSAYHYR CVCHR ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 GLY 3 SER 4 THR 5 ALA 6 PRO 7 THR 8 CYS 9 THR 10 TYR 11 ASN 12 GLU 13 CYS 14 ARG 15 GLY 16 CYS 17 ARG 18 TYR 19 LYS 20 CYS 21 ARG 22 ALA 23 GLU 24 GLN 25 VAL 26 PRO 27 VAL 28 GLU 29 GLY 30 ASN 31 ASP 32 PRO 33 ILE 34 ASN 35 SER 36 ALA 37 TYR 38 HIS 39 TYR 40 ARG 41 CYS 42 VAL 43 CYS 44 HIS 45 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-26 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 2LIY "Plant Peptide Hormone Regulating Stomatal Density" 100.00 45 100.00 100.00 9.31e-24 DBJ BAD43639 "putative protein [Arabidopsis thaliana]" 100.00 102 100.00 100.00 1.11e-24 EMBL CAB45496 "putative protein [Arabidopsis thaliana]" 100.00 102 100.00 100.00 1.11e-24 EMBL CAB78339 "putative protein [Arabidopsis thaliana]" 100.00 102 100.00 100.00 1.11e-24 EMBL CDX80700 "BnaC08g05340D [Brassica napus]" 100.00 101 100.00 100.00 8.47e-25 EMBL CDY34535 "BnaA08g04900D [Brassica napus]" 100.00 101 100.00 100.00 9.53e-25 GB AEE83209 "epidermal patterning factor-like protein 9 [Arabidopsis thaliana]" 100.00 102 100.00 100.00 1.11e-24 GB EFH39459 "hypothetical protein ARALYDRAFT_497108 [Arabidopsis lyrata subsp. lyrata]" 100.00 102 100.00 100.00 5.83e-25 GB EOA17576 "hypothetical protein CARUB_v10005936mg [Capsella rubella]" 100.00 154 100.00 100.00 3.51e-25 GB ESQ56436 "hypothetical protein EUTSA_v10026516mg [Eutrema salsugineum]" 100.00 141 100.00 100.00 5.63e-25 GB KGN44656 "EPIDERMAL PATTERNING FACTOR-like protein 9 [Cucumis sativus]" 100.00 85 97.78 100.00 4.25e-24 REF NP_193033 "epidermal patterning factor-like protein 9 [Arabidopsis thaliana]" 100.00 102 100.00 100.00 1.11e-24 REF XP_002863200 "hypothetical protein ARALYDRAFT_497108 [Arabidopsis lyrata subsp. lyrata]" 100.00 102 100.00 100.00 5.83e-25 REF XP_004290145 "PREDICTED: EPIDERMAL PATTERNING FACTOR-like protein 9 [Fragaria vesca subsp. vesca]" 100.00 112 97.78 100.00 2.68e-24 REF XP_006284678 "hypothetical protein CARUB_v10005936mg [Capsella rubella]" 100.00 154 100.00 100.00 3.51e-25 REF XP_006414983 "hypothetical protein EUTSA_v10026516mg [Eutrema salsugineum]" 100.00 141 100.00 100.00 5.63e-25 SP Q9SV72 "RecName: Full=EPIDERMAL PATTERNING FACTOR-like protein 9; Short=EPF-like protein 9; Contains: RecName: Full=Stomagen; Flags: Pr" 100.00 102 100.00 100.00 1.11e-24 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 _Variant _Gene_mnemonic _Details $entiy_1 'thale cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana BY2 'wild type' alabidopsis EPFL9 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 $entiy_1 'recombinant technology' tabacco Nicotiana tabacum . pBICER8-C0.3-HuIFN-g-SRz stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entiy_1 . mM 0.5 0.6 'natural abundance' 'sodium phosphate' 10 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' 'sodium azide' 0.02 % . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entiy_1 . mM 0.5 0.6 'natural abundance' 'sodium phosphate' 10 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' 'sodium azide' 0.02 % . . '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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entiy_1 . mM 0.1 0.2 [U-15N] 'sodium phosphate' 10 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' 'sodium azide' 0.02 % . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entiy_1 . mM 0.3 0.4 '[U-13C; U-15N]' 'sodium phosphate' 10 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' 'sodium azide' 0.02 % . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ 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_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.26 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details cryoprobe save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_no.1_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY no.1' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_no.2_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY no.2' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_no.1_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY no.1' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_no.2_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY no.2' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_4 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_4 save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_4 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_4 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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 pH 5.8 . pH pressure 1 . atm temperature 298 . 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 water C 13 protons ppm 0.00 na indirect . . . 0.251449530 water H 1 protons ppm 4.773 internal direct . . . 1.000000000 water N 15 protons ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY no.1' '2D 1H-1H NOESY no.2' '2D 1H-1H TOCSY no.1' '2D 1H-1H TOCSY no.2' '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D HNCO' '3D HNCA' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' 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 'stomagen 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 1 1 ILE HA H 4.32 0.02 1 2 1 1 ILE HB H 1.91 0.02 1 3 1 1 ILE HD1 H 0.74 0.02 1 4 1 1 ILE HG12 H 1.58 0.02 2 5 1 1 ILE HG2 H 0.83 0.02 1 6 2 2 GLY H H 8.67 0.02 1 7 2 2 GLY HA2 H 4.08 0.02 2 8 2 2 GLY C C 173.64 0.2 1 9 2 2 GLY CA C 45.11 0.2 1 10 2 2 GLY N N 113.56 0.1 1 11 3 3 SER H H 8.4 0.02 1 12 3 3 SER HA H 4.57 0.02 1 13 3 3 SER HB2 H 3.92 0.02 2 14 3 3 SER HB3 H 3.88 0.02 2 15 3 3 SER C C 174.73 0.2 1 16 3 3 SER CA C 58.22 0.2 1 17 3 3 SER N N 115.9 0.1 1 18 4 4 THR H H 8.23 0.02 1 19 4 4 THR HA H 4.35 0.02 1 20 4 4 THR HB H 4.2 0.02 1 21 4 4 THR HG1 H 4.56 0.02 1 22 4 4 THR HG2 H 1.18 0.02 1 23 4 4 THR C C 173.51 0.2 1 24 4 4 THR CA C 61.61 0.2 1 25 4 4 THR CB C 69.98 0.2 1 26 4 4 THR CG2 C 21.72 0.2 1 27 4 4 THR N N 116.14 0.1 1 28 5 5 ALA H H 8.33 0.02 1 29 5 5 ALA HA H 4.13 0.02 1 30 5 5 ALA HB H 1.14 0.02 1 31 5 5 ALA C C 175.12 0.2 1 32 5 5 ALA CA C 50.32 0.2 1 33 5 5 ALA CB C 18.24 0.2 1 34 5 5 ALA N N 128.27 0.1 1 35 6 6 PRO HA H 4.32 0.02 1 36 6 6 PRO HB2 H 1.9 0.02 2 37 6 6 PRO HB3 H 1.7 0.02 2 38 6 6 PRO HD2 H 3.38 0.02 2 39 6 6 PRO HD3 H 3.04 0.02 2 40 6 6 PRO HG2 H 1.6 0.02 2 41 6 6 PRO HG3 H 1.5 0.02 2 42 6 6 PRO C C 175.68 0.2 1 43 6 6 PRO CA C 62.52 0.2 1 44 6 6 PRO CB C 31.73 0.2 1 45 6 6 PRO CD C 50.19 0.2 1 46 6 6 PRO CG C 26.96 0.2 1 47 7 7 THR H H 8.1 0.02 1 48 7 7 THR HA H 4.25 0.02 1 49 7 7 THR HB H 4.04 0.02 1 50 7 7 THR HG2 H 1.14 0.02 1 51 7 7 THR C C 174.29 0.2 1 52 7 7 THR CA C 61.63 0.2 1 53 7 7 THR CB C 70.11 0.2 1 54 7 7 THR CG2 C 21.63 0.2 1 55 7 7 THR N N 114.15 0.1 1 56 8 8 CYS H H 8.51 0.02 1 57 8 8 CYS HA H 4.8 0.02 1 58 8 8 CYS HB2 H 2.97 0.02 2 59 8 8 CYS HB3 H 2.87 0.02 2 60 8 8 CYS C C 174.62 0.2 1 61 8 8 CYS CA C 55.9 0.2 1 62 8 8 CYS CB C 44.57 0.2 1 63 8 8 CYS N N 122.13 0.1 1 64 9 9 THR H H 8.98 0.02 1 65 9 9 THR HA H 4.52 0.02 1 66 9 9 THR HB H 4.2 0.02 1 67 9 9 THR HG1 H 4.74 0.02 1 68 9 9 THR HG2 H 1.26 0.02 1 69 9 9 THR CA C 60.95 0.2 1 70 9 9 THR CB C 71.43 0.2 1 71 9 9 THR CG2 C 21.84 0.2 1 72 9 9 THR N N 115.93 0.1 1 73 10 10 TYR H H 8.58 0.02 1 74 10 10 TYR HA H 4.19 0.02 1 75 10 10 TYR HB2 H 3.16 0.02 2 76 10 10 TYR HB3 H 3.01 0.02 2 77 10 10 TYR HD1 H 7.15 0.02 3 78 10 10 TYR HE1 H 6.84 0.02 3 79 10 10 TYR C C 177.69 0.2 1 80 10 10 TYR CA C 61.13 0.2 1 81 10 10 TYR CB C 38.14 0.2 1 82 10 10 TYR N N 120.2 0.1 1 83 11 11 ASN H H 8.16 0.02 1 84 11 11 ASN HA H 4.33 0.02 1 85 11 11 ASN HB2 H 2.68 0.02 2 86 11 11 ASN HD21 H 7.64 0.02 2 87 11 11 ASN HD22 H 6.99 0.02 2 88 11 11 ASN C C 176.83 0.2 1 89 11 11 ASN CA C 55.25 0.2 1 90 11 11 ASN CB C 38.15 0.2 1 91 11 11 ASN N N 115.52 0.1 1 92 11 11 ASN ND2 N 113.64 0.1 1 93 12 12 GLU H H 7.79 0.02 1 94 12 12 GLU HA H 4.19 0.02 1 95 12 12 GLU HB2 H 2.13 0.02 2 96 12 12 GLU HG2 H 2.39 0.02 2 97 12 12 GLU HG3 H 2.27 0.02 2 98 12 12 GLU C C 177.05 0.2 1 99 12 12 GLU CA C 58.08 0.2 1 100 12 12 GLU CB C 30.84 0.2 1 101 12 12 GLU CG C 37.08 0.2 1 102 12 12 GLU N N 117.92 0.1 1 103 13 13 CYS H H 7.55 0.02 1 104 13 13 CYS HA H 4.72 0.02 1 105 13 13 CYS HB2 H 3.16 0.02 2 106 13 13 CYS HB3 H 2.9 0.02 2 107 13 13 CYS C C 174.64 0.2 1 108 13 13 CYS CA C 55.09 0.2 1 109 13 13 CYS CB C 41.39 0.2 1 110 13 13 CYS N N 116.47 0.1 1 111 14 14 ARG H H 7.89 0.02 1 112 14 14 ARG HA H 3.93 0.02 1 113 14 14 ARG HB2 H 1.71 0.02 2 114 14 14 ARG HB3 H 1.67 0.02 2 115 14 14 ARG HD2 H 3.17 0.02 2 116 14 14 ARG HE H 7.15 0.02 1 117 14 14 ARG HG2 H 1.61 0.02 2 118 14 14 ARG HG3 H 1.52 0.02 2 119 14 14 ARG C C 177.62 0.2 1 120 14 14 ARG CA C 58.03 0.2 1 121 14 14 ARG CB C 29.5 0.2 1 122 14 14 ARG CG C 26.87 0.2 1 123 14 14 ARG N N 122.8 0.1 1 124 14 14 ARG NE N 111.66 0.1 1 125 15 15 GLY H H 8.81 0.02 1 126 15 15 GLY HA2 H 3.98 0.02 2 127 15 15 GLY HA3 H 3.78 0.02 2 128 15 15 GLY C C 174.03 0.2 1 129 15 15 GLY CA C 45.45 0.2 1 130 15 15 GLY N N 112.43 0.1 1 131 16 16 CYS H H 7.83 0.02 1 132 16 16 CYS HA H 4.75 0.02 1 133 16 16 CYS HB2 H 3.16 0.02 2 134 16 16 CYS HB3 H 3.1 0.02 2 135 16 16 CYS C C 175.35 0.2 1 136 16 16 CYS CA C 54.44 0.2 1 137 16 16 CYS CB C 38.57 0.2 1 138 16 16 CYS N N 118.33 0.1 1 139 17 17 ARG H H 8.87 0.02 1 140 17 17 ARG HA H 4.24 0.02 1 141 17 17 ARG HB2 H 1.5 0.02 2 142 17 17 ARG HB3 H 1.33 0.02 2 143 17 17 ARG HD2 H 3.05 0.02 2 144 17 17 ARG HD3 H 3.04 0.02 2 145 17 17 ARG HE H 7.04 0.02 1 146 17 17 ARG HG2 H 1.3 0.02 2 147 17 17 ARG HG3 H 1.17 0.02 2 148 17 17 ARG C C 174.94 0.2 1 149 17 17 ARG CA C 56.04 0.2 1 150 17 17 ARG CB C 29.71 0.2 1 151 17 17 ARG CG C 26.83 0.2 1 152 17 17 ARG N N 128.32 0.1 1 153 17 17 ARG NE N 111.77 0.1 1 154 18 18 TYR H H 7.32 0.02 1 155 18 18 TYR HA H 4.91 0.02 1 156 18 18 TYR HB2 H 3.37 0.02 2 157 18 18 TYR HB3 H 2.51 0.02 2 158 18 18 TYR HD1 H 7.09 0.02 3 159 18 18 TYR HE1 H 6.82 0.02 3 160 18 18 TYR C C 174.35 0.2 1 161 18 18 TYR CA C 55.77 0.2 1 162 18 18 TYR CB C 38.66 0.2 1 163 18 18 TYR N N 120.47 0.1 1 164 19 19 LYS H H 8.07 0.02 1 165 19 19 LYS HA H 4.56 0.02 1 166 19 19 LYS HB2 H 1.82 0.02 2 167 19 19 LYS HD2 H 1.71 0.02 2 168 19 19 LYS HD3 H 1.66 0.02 2 169 19 19 LYS HE2 H 3.02 0.02 2 170 19 19 LYS HG2 H 1.49 0.02 2 171 19 19 LYS HG3 H 1.42 0.02 2 172 19 19 LYS C C 174.06 0.2 1 173 19 19 LYS CA C 55.33 0.2 1 174 19 19 LYS CB C 33.77 0.2 1 175 19 19 LYS CD C 29.5 0.2 1 176 19 19 LYS CG C 25.26 0.2 1 177 19 19 LYS N N 123.2 0.1 1 178 20 20 CYS H H 8.7 0.02 1 179 20 20 CYS HA H 5.32 0.02 1 180 20 20 CYS HB2 H 3.2 0.02 2 181 20 20 CYS HB3 H 2.96 0.02 2 182 20 20 CYS C C 173.92 0.2 1 183 20 20 CYS CA C 53.74 0.2 1 184 20 20 CYS CB C 42.56 0.2 1 185 20 20 CYS N N 124.41 0.1 1 186 21 21 ARG H H 8.99 0.02 1 187 21 21 ARG HA H 4.79 0.02 1 188 21 21 ARG HB2 H 1.83 0.02 2 189 21 21 ARG HB3 H 1.76 0.02 2 190 21 21 ARG HD2 H 3.12 0.02 2 191 21 21 ARG HD3 H 3.06 0.02 2 192 21 21 ARG HE H 7.41 0.02 1 193 21 21 ARG HG2 H 1.53 0.02 2 194 21 21 ARG C C 174.05 0.2 1 195 21 21 ARG CA C 54.28 0.2 1 196 21 21 ARG CB C 34.18 0.2 1 197 21 21 ARG CD C 43.8 0.2 1 198 21 21 ARG CG C 26.44 0.2 1 199 21 21 ARG N N 126.3 0.1 1 200 21 21 ARG NE N 112.13 0.1 1 201 22 22 ALA H H 8.62 0.02 1 202 22 22 ALA HA H 4.91 0.02 1 203 22 22 ALA HB H 1.19 0.02 1 204 22 22 ALA C C 177.36 0.2 1 205 22 22 ALA CA C 51.76 0.2 1 206 22 22 ALA CB C 19.49 0.2 1 207 22 22 ALA N N 125.65 0.1 1 208 23 23 GLU H H 9.22 0.02 1 209 23 23 GLU HA H 4.74 0.02 1 210 23 23 GLU HB2 H 1.86 0.02 2 211 23 23 GLU HG2 H 2.26 0.02 2 212 23 23 GLU HG3 H 2.06 0.02 2 213 23 23 GLU C C 175.13 0.2 1 214 23 23 GLU CA C 54.87 0.2 1 215 23 23 GLU CB C 33.3 0.2 1 216 23 23 GLU CG C 35.8 0.2 1 217 23 23 GLU N N 122.99 0.1 1 218 24 24 GLN H H 8.8 0.02 1 219 24 24 GLN HA H 4.23 0.02 1 220 24 24 GLN HB2 H 1.8 0.02 2 221 24 24 GLN HE21 H 6.99 0.02 2 222 24 24 GLN HE22 H 6.59 0.02 2 223 24 24 GLN HG2 H 2.01 0.02 2 224 24 24 GLN HG3 H 1.87 0.02 2 225 24 24 GLN C C 175.91 0.2 1 226 24 24 GLN CA C 56.1 0.2 1 227 24 24 GLN CB C 29.12 0.2 1 228 24 24 GLN CG C 34.08 0.2 1 229 24 24 GLN N N 123.69 0.1 1 230 24 24 GLN NE2 N 110.94 0.1 1 231 25 25 VAL H H 8.46 0.02 1 232 25 25 VAL HA H 4.53 0.02 1 233 25 25 VAL HB H 1.97 0.02 1 234 25 25 VAL HG1 H 0.93 0.02 2 235 25 25 VAL HG2 H 0.78 0.02 2 236 25 25 VAL C C 173.86 0.2 1 237 25 25 VAL CA C 59.31 0.2 1 238 25 25 VAL CB C 33 0.2 1 239 25 25 VAL N N 124.45 0.1 1 240 26 26 PRO HA H 4.4 0.02 1 241 26 26 PRO HB2 H 2.19 0.02 2 242 26 26 PRO HB3 H 2.07 0.02 2 243 26 26 PRO HD2 H 3.87 0.02 2 244 26 26 PRO HD3 H 3.69 0.02 2 245 26 26 PRO HG2 H 1.96 0.02 2 246 26 26 PRO HG3 H 1.84 0.02 2 247 26 26 PRO C C 176.71 0.2 1 248 26 26 PRO CA C 62.93 0.2 1 249 26 26 PRO CB C 32.02 0.2 1 250 26 26 PRO CD C 51.08 0.2 1 251 26 26 PRO CG C 27.61 0.2 1 252 27 27 VAL H H 8.11 0.02 1 253 27 27 VAL HA H 4.25 0.02 1 254 27 27 VAL HB H 1.83 0.02 1 255 27 27 VAL HG1 H 0.81 0.02 2 256 27 27 VAL HG2 H 0.74 0.02 2 257 27 27 VAL C C 175.95 0.2 1 258 27 27 VAL CA C 62.37 0.2 1 259 27 27 VAL CB C 32.86 0.2 1 260 27 27 VAL CG1 C 21.1 0.2 2 261 27 27 VAL CG2 C 21.1 0.2 2 262 27 27 VAL N N 120.73 0.1 1 263 28 28 GLU H H 8.52 0.02 1 264 28 28 GLU HA H 4.34 0.02 1 265 28 28 GLU HB2 H 2.03 0.02 2 266 28 28 GLU HB3 H 1.92 0.02 2 267 28 28 GLU HG2 H 2.25 0.02 2 268 28 28 GLU C C 176.67 0.2 1 269 28 28 GLU CA C 56.3 0.2 1 270 28 28 GLU CB C 30.46 0.2 1 271 28 28 GLU CG C 35.03 0.2 1 272 28 28 GLU N N 124.93 0.1 1 273 29 29 GLY H H 8.45 0.02 1 274 29 29 GLY HA2 H 4.03 0.02 2 275 29 29 GLY HA3 H 3.85 0.02 2 276 29 29 GLY C C 173.79 0.2 1 277 29 29 GLY N N 110.44 0.1 1 278 30 30 ASN H H 8.32 0.02 1 279 30 30 ASN HA H 4.72 0.02 1 280 30 30 ASN HB2 H 2.8 0.02 2 281 30 30 ASN HB3 H 2.75 0.02 2 282 30 30 ASN HD21 H 7.56 0.02 2 283 30 30 ASN HD22 H 6.9 0.02 2 284 30 30 ASN C C 174.65 0.2 1 285 30 30 ASN CA C 52.99 0.2 1 286 30 30 ASN CB C 38.97 0.2 1 287 30 30 ASN N N 117.8 0.1 1 288 30 30 ASN ND2 N 112.81 0.1 1 289 31 31 ASP H H 8.16 0.02 1 290 31 31 ASP HA H 4.89 0.02 1 291 31 31 ASP HB2 H 2.79 0.02 2 292 31 31 ASP HB3 H 2.57 0.02 2 293 31 31 ASP C C 174.62 0.2 1 294 31 31 ASP CA C 52.3 0.2 1 295 31 31 ASP CB C 41.44 0.2 1 296 31 31 ASP N N 121.43 0.1 1 297 32 32 PRO HA H 4.39 0.02 1 298 32 32 PRO HB2 H 2.5 0.02 2 299 32 32 PRO HB3 H 2.29 0.02 2 300 32 32 PRO HD2 H 3.82 0.02 2 301 32 32 PRO HD3 H 3.81 0.02 2 302 32 32 PRO HG2 H 2.1 0.02 2 303 32 32 PRO HG3 H 1.97 0.02 2 304 32 32 PRO C C 177.47 0.2 1 305 32 32 PRO CA C 63.99 0.2 1 306 32 32 PRO CB C 32.12 0.2 1 307 32 32 PRO CD C 50.83 0.2 1 308 32 32 PRO CG C 27.29 0.2 1 309 33 33 ILE H H 8.13 0.02 1 310 33 33 ILE HA H 4.11 0.02 1 311 33 33 ILE HB H 1.92 0.02 1 312 33 33 ILE HD1 H 0.88 0.02 1 313 33 33 ILE HG12 H 1.45 0.02 2 314 33 33 ILE HG13 H 1.22 0.02 2 315 33 33 ILE HG2 H 0.89 0.02 1 316 33 33 ILE C C 176.4 0.2 1 317 33 33 ILE CA C 61.89 0.2 1 318 33 33 ILE CB C 38.16 0.2 1 319 33 33 ILE CD1 C 12.83 0.2 1 320 33 33 ILE CG1 C 27.84 0.2 1 321 33 33 ILE CG2 C 17.56 0.2 1 322 33 33 ILE N N 118.74 0.1 1 323 34 34 ASN H H 8.1 0.02 1 324 34 34 ASN HA H 4.69 0.02 1 325 34 34 ASN HB2 H 2.85 0.02 2 326 34 34 ASN HB3 H 2.76 0.02 2 327 34 34 ASN HD21 H 7.84 0.02 2 328 34 34 ASN HD22 H 6.92 0.02 2 329 34 34 ASN C C 175.12 0.2 1 330 34 34 ASN CA C 53.4 0.2 1 331 34 34 ASN CB C 38.86 0.2 1 332 34 34 ASN N N 119.88 0.1 1 333 34 34 ASN ND2 N 114.04 0.1 1 334 35 35 SER H H 7.99 0.02 1 335 35 35 SER HA H 4.36 0.02 1 336 35 35 SER HB2 H 3.88 0.02 2 337 35 35 SER HB3 H 3.8 0.02 2 338 35 35 SER C C 174.02 0.2 1 339 35 35 SER CA C 58.71 0.2 1 340 35 35 SER CB C 63.93 0.2 1 341 35 35 SER N N 115.31 0.1 1 342 36 36 ALA H H 8.1 0.02 1 343 36 36 ALA HA H 4.31 0.02 1 344 36 36 ALA HB H 1.27 0.02 1 345 36 36 ALA C C 176.99 0.2 1 346 36 36 ALA CA C 52.33 0.2 1 347 36 36 ALA CB C 19.48 0.2 1 348 36 36 ALA N N 124.91 0.1 1 349 37 37 TYR H H 8.03 0.02 1 350 37 37 TYR HA H 4.7 0.02 1 351 37 37 TYR HB2 H 2.83 0.02 2 352 37 37 TYR HB3 H 2.76 0.02 2 353 37 37 TYR HD1 H 6.96 0.02 3 354 37 37 TYR HE1 H 6.76 0.02 3 355 37 37 TYR C C 175.29 0.2 1 356 37 37 TYR CA C 57.07 0.2 1 357 37 37 TYR CB C 39.6 0.2 1 358 37 37 TYR N N 118.22 0.1 1 359 38 38 HIS H H 8.69 0.02 1 360 38 38 HIS HA H 4.9 0.02 1 361 38 38 HIS HB2 H 3.24 0.02 2 362 38 38 HIS HB3 H 3.13 0.02 2 363 38 38 HIS HD2 H 7.2 0.02 1 364 38 38 HIS C C 173.08 0.2 1 365 38 38 HIS CA C 54.45 0.2 1 366 38 38 HIS CB C 30.51 0.2 1 367 38 38 HIS N N 119.34 0.1 1 368 39 39 TYR H H 8.48 0.02 1 369 39 39 TYR HA H 5.26 0.02 1 370 39 39 TYR HB2 H 2.72 0.02 2 371 39 39 TYR HD1 H 6.87 0.02 3 372 39 39 TYR HE1 H 6.8 0.02 3 373 39 39 TYR C C 174.78 0.2 1 374 39 39 TYR CA C 57.32 0.2 1 375 39 39 TYR CB C 41.41 0.2 1 376 39 39 TYR N N 119.34 0.1 1 377 40 40 ARG H H 9.01 0.02 1 378 40 40 ARG HA H 4.69 0.02 1 379 40 40 ARG HB2 H 1.75 0.02 2 380 40 40 ARG HD2 H 3.15 0.02 2 381 40 40 ARG HE H 7.29 0.02 1 382 40 40 ARG HG2 H 1.52 0.02 2 383 40 40 ARG HH11 H 7.14 0.02 2 384 40 40 ARG C C 174.57 0.2 1 385 40 40 ARG CA C 54.17 0.2 1 386 40 40 ARG CB C 33.75 0.2 1 387 40 40 ARG CD C 43.71 0.2 1 388 40 40 ARG CG C 26.71 0.2 1 389 40 40 ARG N N 119.19 0.1 1 390 40 40 ARG NE N 111.81 0.1 1 391 41 41 CYS H H 8.93 0.02 1 392 41 41 CYS HA H 5.13 0.02 1 393 41 41 CYS HB2 H 2.91 0.02 2 394 41 41 CYS HB3 H 2.81 0.02 2 395 41 41 CYS C C 174.11 0.2 1 396 41 41 CYS CA C 55.9 0.2 1 397 41 41 CYS CB C 43.15 0.2 1 398 41 41 CYS N N 121.78 0.1 1 399 42 42 VAL H H 9.21 0.02 1 400 42 42 VAL HA H 4.44 0.02 1 401 42 42 VAL HB H 2.03 0.02 1 402 42 42 VAL HG1 H 0.87 0.02 2 403 42 42 VAL C C 173.82 0.2 1 404 42 42 VAL CA C 60.27 0.2 1 405 42 42 VAL CB C 35.53 0.2 1 406 42 42 VAL CG1 C 21.43 0.2 2 407 42 42 VAL CG2 C 20.23 0.2 2 408 42 42 VAL N N 123.39 0.1 1 409 43 43 CYS H H 8.75 0.02 1 410 43 43 CYS HA H 5.42 0.02 1 411 43 43 CYS HB2 H 3.23 0.02 2 412 43 43 CYS HB3 H 2.94 0.02 2 413 43 43 CYS C C 174.48 0.2 1 414 43 43 CYS CA C 54.21 0.2 1 415 43 43 CYS CB C 39.34 0.2 1 416 43 43 CYS N N 123.99 0.1 1 417 44 44 HIS H H 9.33 0.02 1 418 44 44 HIS HA H 4.85 0.02 1 419 44 44 HIS HB2 H 3.22 0.02 2 420 44 44 HIS HB3 H 3.1 0.02 2 421 44 44 HIS HD2 H 7.14 0.02 1 422 44 44 HIS CA C 54.96 0.2 1 423 44 44 HIS CB C 31.74 0.2 1 424 44 44 HIS N N 126.91 0.1 1 425 45 45 ARG H H 8.33 0.02 1 426 45 45 ARG HA H 3.9 0.02 1 427 45 45 ARG HB2 H 1.55 0.02 2 428 45 45 ARG HB3 H 1.39 0.02 2 429 45 45 ARG HD2 H 2.8 0.02 2 430 45 45 ARG HE H 6.94 0.02 1 431 45 45 ARG HG2 H 1.17 0.02 2 432 45 45 ARG HG3 H 1.11 0.02 2 433 45 45 ARG C C 175.17 0.2 1 434 45 45 ARG CA C 58.63 0.2 1 435 45 45 ARG CB C 31.14 0.2 1 436 45 45 ARG N N 128.01 0.1 1 437 45 45 ARG NE N 112.3 0.1 1 stop_ save_