data_18531 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Three-State Ensemble obtained from eNOEs of the Third Immunoglobulin Binding Domain of Protein G (GB3) ; _BMRB_accession_number 18531 _BMRB_flat_file_name bmr18531.str _Entry_type original _Submission_date 2012-06-18 _Accession_date 2012-06-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Three-State Ensemble obtained from eNOEs of the Third Immunoglobulin Binding Domain of Protein G (GB3). State A, B and C are represented by the models 1-20, 21-40 and 41-60, respectively. Simultaneously optimized models are N, N+20 and N+40. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vogeli Beat . Sr. 2 Kazemi Sina . Sr. 3 Guntert Peter . Sr. 4 Riek Roland . Sr. stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 322 "13C chemical shifts" 185 "15N chemical shifts" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-20 update BMRB 'update entry citation' 2012-07-13 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Spatial elucidation of motion in proteins by ensemble-based structure calculation using exact NOEs.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22940676 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vogeli Beat . . 2 Kazemi Sina . . 3 Guntert Peter . . 4 Riek Roland . . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_name_full 'Nature structural & molecular biology' _Journal_volume 19 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1053 _Page_last 1057 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name GB3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GB3 $GB3 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_GB3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GB3 _Molecular_mass 6214.909 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; MQYKLVINGKTLKGETTTKA VDAETAEKAFKQYANDNGVD GVWTYDDATKTFTVTE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLN 3 3 TYR 4 4 LYS 5 5 LEU 6 6 VAL 7 7 ILE 8 8 ASN 9 9 GLY 10 10 LYS 11 11 THR 12 12 LEU 13 13 LYS 14 14 GLY 15 15 GLU 16 16 THR 17 17 THR 18 18 THR 19 19 LYS 20 20 ALA 21 21 VAL 22 22 ASP 23 23 ALA 24 24 GLU 25 25 THR 26 26 ALA 27 27 GLU 28 28 LYS 29 29 ALA 30 30 PHE 31 31 LYS 32 32 GLN 33 33 TYR 34 34 ALA 35 35 ASN 36 36 ASP 37 37 ASN 38 38 GLY 39 39 VAL 40 40 ASP 41 41 GLY 42 42 VAL 43 43 TRP 44 44 THR 45 45 TYR 46 46 ASP 47 47 ASP 48 48 ALA 49 49 THR 50 50 LYS 51 51 THR 52 52 PHE 53 53 THR 54 54 VAL 55 55 THR 56 56 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 15283 GB3 100.00 56 100.00 100.00 5.79e-30 BMRB 2575 "IgG Fc region-binding protein" 100.00 56 98.21 98.21 6.87e-29 BMRB 25807 GB3 100.00 56 100.00 100.00 5.79e-30 PDB 1IGC "Igg1 Fab Fragment (Mopc21) Complex With Domain Iii Of Protein G From Streptococcus" 96.43 61 100.00 100.00 3.09e-28 PDB 1IGD "The Third Igg-Binding Domain From Streptococcal Protein G: An Analysis By X-Ray Crystallography Of The Structure Alone And In A" 96.43 61 100.00 100.00 3.09e-28 PDB 1P7E "Gb3 Solution Structure Obtained By Refinement Of X-Ray Structure With Dipolar Couplings" 100.00 56 100.00 100.00 5.79e-30 PDB 1P7F "Gb3 Solution Structure Obtained By Refinement Of X-Ray Structure With Dipolar Couplings" 100.00 56 100.00 100.00 5.79e-30 PDB 1PGX "The 1.66 Angstroms X-Ray Structure Of The B2 Immunoglobulin- Binding Domain Of Streptococcal Protein G And Comparison To The Nm" 96.43 83 100.00 100.00 1.54e-28 PDB 2IGD "Anisotropic Structure Of Protein G Igg-Binding Domain Iii At 1.1 Angstrom Resolution" 96.43 61 100.00 100.00 3.09e-28 PDB 2IGH "Determination Of The Solution Structures Of Domains Ii And Iii Of Protein G From Streptococcus By 1h Nmr" 96.43 61 100.00 100.00 3.33e-28 PDB 2LUM "Three-State Ensemble Obtained From Enoes Of The Third Immunoglobulin Binding Domain Of Protein G (Gb3)" 100.00 56 100.00 100.00 5.79e-30 PDB 2N7J "Sidechain Chi1 Distribution In B3 Domain Of Protein G From Extensive Sets Of Residual Dipolar Couplings" 100.00 56 100.00 100.00 5.79e-30 PDB 2NMQ "Simultaneous Determination Of Protein Structure And Dynamics Using Rdcs" 96.43 55 100.00 100.00 5.10e-28 PDB 2OED "Gb3 Solution Structure Obtained By Refinement Of X-Ray Structure With Dipolar Couplings" 100.00 56 100.00 100.00 5.79e-30 GB AAA26921 "mag [Streptococcus dysgalactiae]" 96.43 413 98.15 100.00 1.00e-26 GB AAB27024 "protein G IgG Fc binding domain [Streptococcus sp. CMCC 32138]" 96.43 60 98.15 98.15 1.97e-27 GB ABL60854 "NTAP(GS) [Expression vector pCeMM-NTAP(GS)-Gw]" 96.43 176 100.00 100.00 4.84e-27 GB ABL60859 "CTAP(SG) [Expression vector pCeMM-CTAP(SG)-Gw]" 96.43 190 100.00 100.00 6.12e-27 GB ABO76907 "NTAP(GS) [Expression vector pCeMM-NTAP(GS)]" 96.43 176 100.00 100.00 4.84e-27 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 $GB3 Firmicutes 1306 Bacteria . Streptococcus . spg 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 $GB3 'recombinant technology' . Escherichia coli Hms174 PET-11A stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '350 ul, pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GB3 4 mM '[U-95% 13C; U-95% 15N]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.5 mg/mL 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 97 % 'natural abundance' D2O 3 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 'not released' loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details ; calculates multiple-state ensembles of structures in which the conformational restraints are required to be fulfilled on average over all members of the ensemble rather than simultaneously for each individual conformer ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_[13C,15N]-resolved_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D [13C,15N]-resolved NOESY' _Sample_label $sample_1 save_ save_3D_[15N]-resolved_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D [15N]-resolved NOESY' _Sample_label $sample_1 save_ save_3D_[15N]-resolved_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D [15N]-resolved NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 6.5 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl 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 '3D [13C,15N]-resolved NOESY' '3D [15N]-resolved NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name GB3 _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 HA H 4.13 0.04 1 2 1 1 MET HB2 H 2.03 0.04 2 3 1 1 MET HB3 H 2.06 0.04 2 4 1 1 MET HG2 H 2.09 0.04 2 5 1 1 MET HG3 H 2.09 0.04 2 6 1 1 MET H H 8.26 0.04 1 7 1 1 MET CA C 54.5 0.10 1 8 1 1 MET CB C 29.1 0.10 1 9 1 1 MET CG C 32.2 0.10 1 10 2 2 GLN H H 8.41 0.04 1 11 2 2 GLN HA H 5.05 0.04 1 12 2 2 GLN HB2 H 1.89 0.04 2 13 2 2 GLN HB3 H 2.01 0.04 2 14 2 2 GLN HG2 H 2.23 0.04 2 15 2 2 GLN HG3 H 2.23 0.04 2 16 2 2 GLN HE21 H 7.62 0.04 2 17 2 2 GLN HE22 H 6.98 0.04 2 18 2 2 GLN CA C 55.6 0.10 1 19 2 2 GLN CB C 30.7 0.10 1 20 2 2 GLN CG C 34.8 0.10 1 21 3 3 TYR H H 9.07 0.04 1 22 3 3 TYR HA H 5.36 0.04 1 23 3 3 TYR HB2 H 3.42 0.04 2 24 3 3 TYR HB3 H 2.73 0.04 2 25 3 3 TYR HD1 H 7.10 0.04 1 26 3 3 TYR HD2 H 7.10 0.04 1 27 3 3 TYR HE1 H 7.09 0.04 1 28 3 3 TYR HE2 H 7.10 0.04 1 29 3 3 TYR CA C 57.1 0.10 1 30 3 3 TYR CB C 43.6 0.10 1 31 3 3 TYR CD1 C 132.3 0.10 1 32 3 3 TYR CD2 C 132.5 0.10 1 33 3 3 TYR CE1 C 117.9 0.10 1 34 3 3 TYR CE2 C 117.8 0.10 1 35 3 3 TYR N N 124.0 0.10 1 36 4 4 LYS H H 9.10 0.04 1 37 4 4 LYS HA H 5.22 0.04 1 38 4 4 LYS HB2 H 2.02 0.04 2 39 4 4 LYS HB3 H 1.87 0.04 2 40 4 4 LYS HG2 H 1.46 0.04 2 41 4 4 LYS HG3 H 1.23 0.04 2 42 4 4 LYS HD2 H 1.40 0.04 2 43 4 4 LYS HD3 H 1.40 0.04 2 44 4 4 LYS HE2 H 2.97 0.04 2 45 4 4 LYS HE3 H 2.96 0.04 2 46 4 4 LYS CA C 55.0 0.10 1 47 4 4 LYS CB C 36.0 0.10 1 48 4 4 LYS CG C 25.5 0.10 1 49 4 4 LYS CD C 28.2 0.10 1 50 4 4 LYS N N 122.5 0.10 1 51 5 5 LEU H H 8.62 0.04 1 52 5 5 LEU HA H 4.97 0.04 1 53 5 5 LEU HB2 H 0.76 0.04 2 54 5 5 LEU HB3 H -1.20 0.04 2 55 5 5 LEU HG H 0.85 0.04 1 56 5 5 LEU HD1 H 0.46 0.04 2 57 5 5 LEU HD2 H 0.50 0.04 2 58 5 5 LEU CA C 52.8 0.10 1 59 5 5 LEU CB C 42.6 0.10 1 60 5 5 LEU CG C 27.1 0.10 1 61 5 5 LEU CD1 C 24.5 0.10 1 62 5 5 LEU CD2 C 25.5 0.10 1 63 5 5 LEU N N 126.4 0.10 1 64 6 6 VAL H H 9.19 0.04 1 65 6 6 VAL HA H 4.16 0.04 1 66 6 6 VAL HB H 2.06 0.04 1 67 6 6 VAL HG1 H 0.83 0.04 2 68 6 6 VAL HG2 H 0.82 0.04 2 69 6 6 VAL CA C 62.3 0.10 1 70 6 6 VAL CB C 32.7 0.10 1 71 6 6 VAL CG1 C 21.3 0.10 1 72 6 6 VAL CG2 C 21.3 0.10 1 73 6 6 VAL N N 127.0 0.10 1 74 7 7 ILE H H 8.80 0.04 1 75 7 7 ILE HA H 4.09 0.04 1 76 7 7 ILE HB H 1.53 0.04 1 77 7 7 ILE HG12 H 1.31 0.04 2 78 7 7 ILE HG13 H 0.57 0.04 2 79 7 7 ILE HG2 H 0.70 0.04 1 80 7 7 ILE HD1 H 0.75 0.04 1 81 7 7 ILE CA C 60.7 0.10 1 82 7 7 ILE CB C 39.0 0.10 1 83 7 7 ILE CG1 C 27.7 0.10 1 84 7 7 ILE CG2 C 18.3 0.10 1 85 7 7 ILE CD1 C 14.6 0.10 1 86 7 7 ILE N N 125.4 0.10 1 87 8 8 ASN H H 8.99 0.04 1 88 8 8 ASN HA H 5.28 0.04 1 89 8 8 ASN HB2 H 2.95 0.04 2 90 8 8 ASN HB3 H 2.51 0.04 2 91 8 8 ASN HD21 H 7.20 0.04 2 92 8 8 ASN HD22 H 6.80 0.04 2 93 8 8 ASN CA C 50.8 0.10 1 94 8 8 ASN CB C 38.1 0.10 1 95 8 8 ASN N N 128.9 0.10 1 96 9 9 GLY H H 7.92 0.04 1 97 9 9 GLY HA2 H 4.43 0.04 2 98 9 9 GLY HA3 H 4.06 0.04 2 99 9 9 GLY CA C 44.7 0.10 1 100 9 9 GLY N N 110.2 0.10 1 101 10 10 LYS H H 9.52 0.04 1 102 10 10 LYS HA H 4.06 0.04 1 103 10 10 LYS HB2 H 1.81 0.04 2 104 10 10 LYS HB3 H 1.81 0.04 2 105 10 10 LYS HG2 H 1.46 0.04 2 106 10 10 LYS HG3 H 1.46 0.04 2 107 10 10 LYS HD2 H 1.76 0.04 2 108 10 10 LYS HD3 H 1.46 0.04 2 109 10 10 LYS HE2 H 2.93 0.04 2 110 10 10 LYS HE3 H 2.93 0.04 2 111 10 10 LYS CA C 59.2 0.10 1 112 10 10 LYS CB C 32.9 0.10 1 113 10 10 LYS CG C 25.6 0.10 1 114 10 10 LYS CD C 29.1 0.10 1 115 10 10 LYS N N 120.7 0.10 1 116 11 11 THR H H 8.79 0.04 1 117 11 11 THR HA H 4.36 0.04 1 118 11 11 THR HB H 4.19 0.04 1 119 11 11 THR HG2 H 1.12 0.04 1 120 11 11 THR CA C 62.0 0.10 1 121 11 11 THR CB C 69.8 0.10 1 122 11 11 THR CG2 C 21.9 0.10 1 123 11 11 THR N N 108.9 0.10 1 124 12 12 LEU H H 7.58 0.04 1 125 12 12 LEU HA H 4.44 0.04 1 126 12 12 LEU HB2 H 1.57 0.04 2 127 12 12 LEU HB3 H 1.37 0.04 2 128 12 12 LEU HG H 1.32 0.04 1 129 12 12 LEU HD1 H 0.87 0.04 2 130 12 12 LEU HD2 H 0.78 0.04 2 131 12 12 LEU CA C 55.0 0.10 1 132 12 12 LEU CB C 43.3 0.10 1 133 12 12 LEU CG C 27.5 0.10 1 134 12 12 LEU CD1 C 25.0 0.10 1 135 12 12 LEU CD2 C 23.7 0.10 1 136 12 12 LEU N N 125.7 0.10 1 137 13 13 LYS H H 8.14 0.04 1 138 13 13 LYS HA H 5.12 0.04 1 139 13 13 LYS HB2 H 1.87 0.04 2 140 13 13 LYS HB3 H 1.72 0.04 2 141 13 13 LYS HG2 H 1.42 0.04 2 142 13 13 LYS HG3 H 1.43 0.04 2 143 13 13 LYS HD2 H 1.75 0.04 2 144 13 13 LYS HD3 H 1.75 0.04 2 145 13 13 LYS HE2 H 2.93 0.04 2 146 13 13 LYS HE3 H 2.93 0.04 2 147 13 13 LYS CA C 53.9 0.10 1 148 13 13 LYS CB C 34.8 0.10 1 149 13 13 LYS CG C 25.2 0.10 1 150 13 13 LYS CD C 29.2 0.10 1 151 13 13 LYS N N 123.5 0.10 1 152 14 14 GLY H H 8.34 0.04 1 153 14 14 GLY HA2 H 4.23 0.04 2 154 14 14 GLY HA3 H 4.14 0.04 2 155 14 14 GLY CA C 45.2 0.10 1 156 14 14 GLY N N 109.1 0.10 1 157 15 15 GLU H H 8.39 0.04 1 158 15 15 GLU HA H 5.60 0.04 1 159 15 15 GLU HB2 H 2.03 0.04 2 160 15 15 GLU HB3 H 1.91 0.04 2 161 15 15 GLU HG2 H 2.15 0.04 2 162 15 15 GLU HG3 H 2.15 0.04 2 163 15 15 GLU CA C 54.5 0.10 1 164 15 15 GLU CB C 33.8 0.10 1 165 15 15 GLU CG C 36.0 0.10 1 166 15 15 GLU N N 118.2 0.10 1 167 16 16 THR H H 8.82 0.04 1 168 16 16 THR HA H 4.73 0.04 1 169 16 16 THR HB H 3.93 0.04 1 170 16 16 THR HG2 H 0.46 0.04 1 171 16 16 THR CA C 60.6 0.10 1 172 16 16 THR CB C 69.5 0.10 1 173 16 16 THR CG2 C 19.3 0.10 1 174 16 16 THR N N 115.6 0.10 1 175 17 17 THR H H 8.14 0.04 1 176 17 17 THR HA H 5.79 0.04 1 177 17 17 THR HB H 4.28 0.04 1 178 17 17 THR HG2 H 1.20 0.04 1 179 17 17 THR CA C 59.8 0.10 1 180 17 17 THR CB C 73.1 0.10 1 181 17 17 THR CG2 C 21.4 0.10 1 182 17 17 THR N N 111.8 0.10 1 183 18 18 THR H H 8.93 0.04 1 184 18 18 THR HA H 4.64 0.04 1 185 18 18 THR HB H 3.78 0.04 1 186 18 18 THR HG2 H 0.43 0.04 1 187 18 18 THR CA C 61.9 0.10 1 188 18 18 THR CB C 70.0 0.10 1 189 18 18 THR CG2 C 19.3 0.10 1 190 18 18 THR N N 115.1 0.10 1 191 19 19 LYS H H 7.95 0.04 1 192 19 19 LYS HA H 5.33 0.04 1 193 19 19 LYS HB2 H 1.72 0.04 2 194 19 19 LYS HB3 H 1.72 0.04 2 195 19 19 LYS HG2 H 1.24 0.04 2 196 19 19 LYS HG3 H 1.47 0.04 2 197 19 19 LYS HD2 H 1.65 0.04 2 198 19 19 LYS HD3 H 1.65 0.04 2 199 19 19 LYS HE2 H 2.93 0.04 2 200 19 19 LYS HE3 H 2.93 0.04 2 201 19 19 LYS CA C 55.0 0.10 1 202 19 19 LYS CB C 33.8 0.10 1 203 19 19 LYS CG C 25.1 0.10 1 204 19 19 LYS CD C 29.3 0.10 1 205 19 19 LYS N N 124.3 0.10 1 206 20 20 ALA H H 9.11 0.04 1 207 20 20 ALA HA H 4.78 0.04 1 208 20 20 ALA HB H 1.33 0.04 1 209 20 20 ALA CA C 50.9 0.10 1 210 20 20 ALA CB C 23.8 0.10 1 211 20 20 ALA N N 124.6 0.10 1 212 21 21 VAL H H 8.48 0.04 1 213 21 21 VAL HA H 4.11 0.04 1 214 21 21 VAL HB H 2.18 0.04 1 215 21 21 VAL HG1 H 0.97 0.04 2 216 21 21 VAL HG2 H 0.97 0.04 2 217 21 21 VAL CA C 63.3 0.10 1 218 21 21 VAL CB C 32.2 0.10 1 219 21 21 VAL CG1 C 20.0 0.10 1 220 21 21 VAL CG2 C 20.0 0.10 1 221 21 21 VAL N N 115.3 0.10 1 222 22 22 ASP H H 7.31 0.04 1 223 22 22 ASP HA H 4.71 0.04 1 224 22 22 ASP HB2 H 2.94 0.04 2 225 22 22 ASP HB3 H 3.09 0.04 2 226 22 22 ASP CA C 52.4 0.10 1 227 22 22 ASP CB C 42.2 0.10 1 228 22 22 ASP N N 115.2 0.10 1 229 23 23 ALA H H 8.37 0.04 1 230 23 23 ALA HA H 3.34 0.04 1 231 23 23 ALA HB H 1.17 0.04 1 232 23 23 ALA CA C 54.9 0.10 1 233 23 23 ALA CB C 17.5 0.10 1 234 23 23 ALA N N 121.0 0.10 1 235 24 24 GLU H H 8.41 0.04 1 236 24 24 GLU HA H 3.86 0.04 1 237 24 24 GLU HB2 H 1.96 0.04 2 238 24 24 GLU HB3 H 1.80 0.04 2 239 24 24 GLU HG2 H 2.18 0.04 2 240 24 24 GLU HG3 H 2.18 0.04 2 241 24 24 GLU CA C 59.7 0.10 1 242 24 24 GLU CB C 29.1 0.10 1 243 24 24 GLU CG C 36.8 0.10 1 244 24 24 GLU N N 118.9 0.10 1 245 25 25 THR H H 8.38 0.04 1 246 25 25 THR HA H 3.67 0.04 1 247 25 25 THR HB H 4.00 0.04 1 248 25 25 THR HG2 H 1.23 0.04 1 249 25 25 THR CA C 66.8 0.10 1 250 25 25 THR CB C 68.0 0.10 1 251 25 25 THR CG2 C 21.4 0.10 1 252 25 25 THR N N 117.4 0.10 1 253 26 26 ALA H H 7.22 0.04 1 254 26 26 ALA HA H 3.19 0.04 1 255 26 26 ALA HB H 0.47 0.04 1 256 26 26 ALA CA C 55.0 0.10 1 257 26 26 ALA CB C 17.3 0.10 1 258 26 26 ALA N N 125.1 0.10 1 259 27 27 GLU H H 8.37 0.04 1 260 27 27 GLU HA H 2.59 0.04 1 261 27 27 GLU HB2 H 1.84 0.04 2 262 27 27 GLU HB3 H 1.92 0.04 2 263 27 27 GLU HG2 H 1.57 0.04 2 264 27 27 GLU HG3 H 1.57 0.04 2 265 27 27 GLU CA C 59.7 0.10 1 266 27 27 GLU CB C 29.2 0.10 1 267 27 27 GLU CG C 35.9 0.10 1 268 27 27 GLU N N 117.4 0.10 1 269 28 28 LYS H H 7.17 0.04 1 270 28 28 LYS HA H 3.67 0.04 1 271 28 28 LYS HB2 H 1.75 0.04 2 272 28 28 LYS HB3 H 1.75 0.04 2 273 28 28 LYS HG2 H 1.29 0.04 2 274 28 28 LYS HG3 H 1.51 0.04 2 275 28 28 LYS HD2 H 1.57 0.04 2 276 28 28 LYS HD3 H 1.57 0.04 2 277 28 28 LYS HE2 H 2.85 0.04 2 278 28 28 LYS HE3 H 2.85 0.04 2 279 28 28 LYS CA C 59.6 0.10 1 280 28 28 LYS CB C 32.2 0.10 1 281 28 28 LYS CG C 25.3 0.10 1 282 28 28 LYS CD C 29.1 0.10 1 283 28 28 LYS N N 116.3 0.10 1 284 29 29 ALA H H 7.20 0.04 1 285 29 29 ALA HA H 4.09 0.04 1 286 29 29 ALA HB H 1.20 0.04 1 287 29 29 ALA CA C 54.7 0.10 1 288 29 29 ALA CB C 17.5 0.10 1 289 29 29 ALA N N 122.0 0.10 1 290 30 30 PHE H H 8.61 0.04 1 291 30 30 PHE HA H 4.78 0.04 1 292 30 30 PHE HB2 H 3.34 0.04 2 293 30 30 PHE HB3 H 2.83 0.04 2 294 30 30 PHE HD1 H 6.61 0.04 1 295 30 30 PHE HD2 H 6.64 0.04 1 296 30 30 PHE HE1 H 7.19 0.04 1 297 30 30 PHE HE2 H 7.19 0.04 1 298 30 30 PHE HZ H 7.53 0.04 1 299 30 30 PHE CA C 56.6 0.10 1 300 30 30 PHE CB C 37.4 0.10 1 301 30 30 PHE CD1 C 131.3 0.10 1 302 30 30 PHE CD2 C 131.4 0.10 1 303 30 30 PHE CE1 C 130.6 0.10 1 304 30 30 PHE CE2 C 130.5 0.10 1 305 30 30 PHE CZ C 129.1 0.10 1 306 30 30 PHE N N 119.6 0.10 1 307 31 31 LYS H H 9.03 0.04 1 308 31 31 LYS HA H 4.09 0.04 1 309 31 31 LYS HB2 H 1.53 0.04 2 310 31 31 LYS HB3 H 1.62 0.04 2 311 31 31 LYS HG2 H 0.40 0.04 2 312 31 31 LYS HG3 H 0.73 0.04 2 313 31 31 LYS HD2 H 1.05 0.04 2 314 31 31 LYS HD3 H 0.99 0.04 2 315 31 31 LYS HE2 H 3.69 0.04 2 316 31 31 LYS HE3 H 3.67 0.04 2 317 31 31 LYS CA C 59.7 0.10 1 318 31 31 LYS CB C 31.6 0.10 1 319 31 31 LYS CG C 25.6 0.10 1 320 31 31 LYS CD C 28.6 0.10 1 321 31 31 LYS N N 122.8 0.10 1 322 32 32 GLN H H 7.51 0.04 1 323 32 32 GLN HA H 4.03 0.04 1 324 32 32 GLN HB2 H 2.20 0.04 2 325 32 32 GLN HB3 H 2.20 0.04 2 326 32 32 GLN HG2 H 2.19 0.04 2 327 32 32 GLN HG3 H 2.39 0.04 2 328 32 32 GLN HE21 H 7.96 0.04 2 329 32 32 GLN HE22 H 6.91 0.04 2 330 32 32 GLN CA C 58.7 0.10 1 331 32 32 GLN CB C 28.1 0.10 1 332 32 32 GLN CG C 33.3 0.10 1 333 32 32 GLN N N 119.6 0.10 1 334 33 33 TYR H H 8.08 0.04 1 335 33 33 TYR HA H 4.25 0.04 1 336 33 33 TYR HB2 H 3.29 0.04 2 337 33 33 TYR HB3 H 3.29 0.04 2 338 33 33 TYR HD1 H 6.95 0.04 1 339 33 33 TYR HD2 H 6.94 0.04 1 340 33 33 TYR HE1 H 6.67 0.04 1 341 33 33 TYR HE2 H 6.66 0.04 1 342 33 33 TYR CA C 61.8 0.10 1 343 33 33 TYR CB C 38.7 0.10 1 344 33 33 TYR CD1 C 132.5 0.10 1 345 33 33 TYR CD2 C 132.3 0.10 1 346 33 33 TYR CE1 C 117.8 0.10 1 347 33 33 TYR CE2 C 117.9 0.10 1 348 33 33 TYR N N 120.4 0.10 1 349 34 34 ALA H H 9.21 0.04 1 350 34 34 ALA HA H 3.78 0.04 1 351 34 34 ALA HB H 1.82 0.04 1 352 34 34 ALA CA C 56.1 0.10 1 353 34 34 ALA CB C 17.7 0.10 1 354 34 34 ALA N N 122.3 0.10 1 355 35 35 ASN H H 8.39 0.04 1 356 35 35 ASN HA H 4.46 0.04 1 357 35 35 ASN HB2 H 2.92 0.04 2 358 35 35 ASN HB3 H 2.92 0.04 2 359 35 35 ASN HD21 H 7.61 0.04 2 360 35 35 ASN HD22 H 6.93 0.04 2 361 35 35 ASN CA C 57.0 0.10 1 362 35 35 ASN CB C 39.0 0.10 1 363 35 35 ASN N N 117.7 0.10 1 364 36 36 ASP H H 8.83 0.04 1 365 36 36 ASP HA H 4.36 0.04 1 366 36 36 ASP HB2 H 2.55 0.04 2 367 36 36 ASP HB3 H 2.71 0.04 2 368 36 36 ASP CA C 56.7 0.10 1 369 36 36 ASP CB C 40.0 0.10 1 370 36 36 ASP N N 121.1 0.10 1 371 37 37 ASN H H 7.39 0.04 1 372 37 37 ASN HA H 4.61 0.04 1 373 37 37 ASN HB2 H 2.68 0.04 2 374 37 37 ASN HB3 H 2.07 0.04 2 375 37 37 ASN HD21 H 6.65 0.04 2 376 37 37 ASN HD22 H 6.39 0.04 2 377 37 37 ASN CA C 53.7 0.10 1 378 37 37 ASN CB C 40.0 0.10 1 379 37 37 ASN N N 115.2 0.10 1 380 38 38 GLY H H 7.80 0.04 1 381 38 38 GLY HA2 H 3.92 0.04 2 382 38 38 GLY HA3 H 3.92 0.04 2 383 38 38 GLY CA C 46.4 0.10 1 384 38 38 GLY N N 108.2 0.10 1 385 39 39 VAL H H 8.12 0.04 1 386 39 39 VAL HA H 4.14 0.04 1 387 39 39 VAL HB H 1.76 0.04 1 388 39 39 VAL HG1 H 0.66 0.04 2 389 39 39 VAL HG2 H 0.79 0.04 2 390 39 39 VAL CA C 61.7 0.10 1 391 39 39 VAL CB C 33.3 0.10 1 392 39 39 VAL CG1 C 21.4 0.10 1 393 39 39 VAL CG2 C 21.4 0.10 1 394 39 39 VAL N N 120.8 0.10 1 395 40 40 ASP H H 8.77 0.04 1 396 40 40 ASP HA H 4.89 0.04 1 397 40 40 ASP HB2 H 2.75 0.04 2 398 40 40 ASP HB3 H 2.56 0.04 2 399 40 40 ASP CA C 52.8 0.10 1 400 40 40 ASP CB C 43.1 0.10 1 401 40 40 ASP N N 128.0 0.10 1 402 41 41 GLY H H 7.91 0.04 1 403 41 41 GLY HA2 H 4.34 0.04 2 404 41 41 GLY HA3 H 3.54 0.04 2 405 41 41 GLY CA C 45.4 0.10 1 406 41 41 GLY N N 107.1 0.10 1 407 42 42 VAL H H 8.25 0.04 1 408 42 42 VAL HA H 4.38 0.04 1 409 42 42 VAL HB H 1.95 0.04 1 410 42 42 VAL HG1 H 0.98 0.04 2 411 42 42 VAL HG2 H 1.04 0.04 2 412 42 42 VAL CA C 62.1 0.10 1 413 42 42 VAL CB C 33.4 0.10 1 414 42 42 VAL CG1 C 21.4 0.10 1 415 42 42 VAL CG2 C 21.4 0.10 1 416 42 42 VAL N N 120.3 0.10 1 417 43 43 TRP H H 9.36 0.04 1 418 43 43 TRP HA H 5.36 0.04 1 419 43 43 TRP HB2 H 3.34 0.04 2 420 43 43 TRP HB3 H 3.14 0.04 2 421 43 43 TRP HD1 H 7.16 0.04 1 422 43 43 TRP HE1 H 10.13 0.04 1 423 43 43 TRP HE3 H 7.17 0.04 1 424 43 43 TRP HZ2 H 7.14 0.04 1 425 43 43 TRP HZ3 H 6.68 0.04 1 426 43 43 TRP HH2 H 6.82 0.04 1 427 43 43 TRP CA C 57.6 0.10 1 428 43 43 TRP CB C 30.2 0.10 1 429 43 43 TRP CD1 C 126.2 0.10 1 430 43 43 TRP CE3 C 120.4 0.10 1 431 43 43 TRP CZ2 C 114.2 0.10 1 432 43 43 TRP CZ3 C 121.6 0.10 1 433 43 43 TRP CH2 C 123.8 0.10 1 434 43 43 TRP N N 130.7 0.10 1 435 44 44 THR H H 9.40 0.04 1 436 44 44 THR HA H 4.83 0.04 1 437 44 44 THR HB H 4.26 0.04 1 438 44 44 THR HG2 H 1.16 0.04 1 439 44 44 THR CA C 60.3 0.10 1 440 44 44 THR CB C 72.1 0.10 1 441 44 44 THR CG2 C 22.4 0.10 1 442 44 44 THR N N 114.5 0.10 1 443 45 45 TYR H H 8.58 0.04 1 444 45 45 TYR HA H 4.97 0.04 1 445 45 45 TYR HB2 H 2.49 0.04 2 446 45 45 TYR HB3 H 2.88 0.04 2 447 45 45 TYR HD1 H 5.89 0.04 1 448 45 45 TYR HD2 H 5.89 0.04 1 449 45 45 TYR HE1 H 6.31 0.04 1 450 45 45 TYR HE2 H 6.31 0.04 1 451 45 45 TYR CA C 57.0 0.10 1 452 45 45 TYR CB C 41.6 0.10 1 453 45 45 TYR CD1 C 132.3 0.10 1 454 45 45 TYR CD2 C 132.5 0.10 1 455 45 45 TYR CE1 C 117.9 0.10 1 456 45 45 TYR CE2 C 117.8 0.10 1 457 45 45 TYR N N 120.1 0.10 1 458 46 46 ASP H H 7.58 0.04 1 459 46 46 ASP HA H 4.58 0.04 1 460 46 46 ASP HB2 H 2.58 0.04 2 461 46 46 ASP HB3 H 2.25 0.04 2 462 46 46 ASP CA C 51.9 0.10 1 463 46 46 ASP CB C 43.1 0.10 1 464 46 46 ASP N N 128.3 0.10 1 465 47 47 ASP H H 8.59 0.04 1 466 47 47 ASP HA H 4.11 0.04 1 467 47 47 ASP HB2 H 2.50 0.04 2 468 47 47 ASP HB3 H 2.82 0.04 2 469 47 47 ASP CA C 56.5 0.10 1 470 47 47 ASP CB C 42.1 0.10 1 471 47 47 ASP N N 124.8 0.10 1 472 48 48 ALA H H 8.34 0.04 1 473 48 48 ALA HA H 4.09 0.04 1 474 48 48 ALA HB H 1.49 0.04 1 475 48 48 ALA CA C 55.0 0.10 1 476 48 48 ALA CB C 18.3 0.10 1 477 48 48 ALA N N 119.7 0.10 1 478 49 49 THR H H 7.00 0.04 1 479 49 49 THR HA H 4.39 0.04 1 480 49 49 THR HB H 4.39 0.04 1 481 49 49 THR HG2 H 1.06 0.04 1 482 49 49 THR CA C 60.2 0.10 1 483 49 49 THR CB C 70.0 0.10 1 484 49 49 THR CG2 C 21.4 0.10 1 485 49 49 THR N N 103.2 0.10 1 486 50 50 LYS H H 7.86 0.04 1 487 50 50 LYS HA H 4.19 0.04 1 488 50 50 LYS HB2 H 2.01 0.04 2 489 50 50 LYS HB3 H 2.01 0.04 2 490 50 50 LYS HG2 H 1.24 0.04 2 491 50 50 LYS HG3 H 1.40 0.04 2 492 50 50 LYS HD2 H 1.74 0.04 2 493 50 50 LYS HD3 H 1.41 0.04 2 494 50 50 LYS HE2 H 2.93 0.04 2 495 50 50 LYS HE3 H 2.93 0.04 2 496 50 50 LYS CA C 56.6 0.10 1 497 50 50 LYS CB C 28.6 0.10 1 498 50 50 LYS CG C 24.9 0.10 1 499 50 50 LYS CD C 28.8 0.10 1 500 50 50 LYS N N 123.1 0.10 1 501 51 51 THR H H 7.39 0.04 1 502 51 51 THR HA H 5.49 0.04 1 503 51 51 THR HB H 3.75 0.04 1 504 51 51 THR HG2 H 0.96 0.04 1 505 51 51 THR CA C 62.3 0.10 1 506 51 51 THR CB C 72.1 0.10 1 507 51 51 THR CG2 C 20.9 0.10 1 508 51 51 THR N N 111.2 0.10 1 509 52 52 PHE H H 10.39 0.04 1 510 52 52 PHE HA H 5.63 0.04 1 511 52 52 PHE HB2 H 3.21 0.04 2 512 52 52 PHE HB3 H 3.21 0.04 2 513 52 52 PHE HD1 H 6.61 0.04 1 514 52 52 PHE HD2 H 6.62 0.04 1 515 52 52 PHE HE1 H 7.07 0.04 1 516 52 52 PHE HE2 H 7.07 0.04 1 517 52 52 PHE HZ H 7.09 0.04 1 518 52 52 PHE CA C 57.3 0.10 1 519 52 52 PHE CB C 42.6 0.10 1 520 52 52 PHE CD1 C 131.3 0.10 1 521 52 52 PHE CD2 C 131.4 0.10 1 522 52 52 PHE CE1 C 130.6 0.10 1 523 52 52 PHE CE2 C 130.5 0.10 1 524 52 52 PHE CZ C 129.1 0.10 1 525 52 52 PHE N N 131.0 0.10 1 526 53 53 THR H H 9.18 0.04 1 527 53 53 THR HA H 5.27 0.04 1 528 53 53 THR HB H 3.80 0.04 1 529 53 53 THR HG2 H 0.93 0.04 1 530 53 53 THR CA C 61.2 0.10 1 531 53 53 THR CB C 71.0 0.10 1 532 53 53 THR CG2 C 20.4 0.10 1 533 53 53 THR N N 117.4 0.10 1 534 54 54 VAL H H 8.28 0.04 1 535 54 54 VAL HA H 4.46 0.04 1 536 54 54 VAL HB H -0.37 0.04 1 537 54 54 VAL HG1 H 0.35 0.04 2 538 54 54 VAL HG2 H -0.35 0.04 2 539 54 54 VAL CA C 58.1 0.10 1 540 54 54 VAL CB C 32.3 0.10 1 541 54 54 VAL CG1 C 20.3 0.10 1 542 54 54 VAL CG2 C 21.0 0.10 1 543 54 54 VAL N N 123.0 0.10 1 544 55 55 THR H H 8.32 0.04 1 545 55 55 THR HA H 4.70 0.04 1 546 55 55 THR HB H 3.79 0.04 1 547 55 55 THR HG2 H 1.23 0.04 1 548 55 55 THR CA C 61.2 0.10 1 549 55 55 THR CB C 70.7 0.10 1 550 55 55 THR CG2 C 21.4 0.10 1 551 55 55 THR N N 123.9 0.10 1 552 56 56 GLU H H 7.90 0.04 1 553 56 56 GLU HA H 4.29 0.04 1 554 56 56 GLU HB2 H 2.15 0.04 2 555 56 56 GLU HB3 H 1.95 0.04 2 556 56 56 GLU HG2 H 2.29 0.04 2 557 56 56 GLU HG3 H 2.29 0.04 2 558 56 56 GLU CA C 58.2 0.10 1 559 56 56 GLU CB C 32.8 0.10 1 560 56 56 GLU CG C 37.4 0.10 1 561 56 56 GLU N N 133.4 0.10 1 stop_ save_