data_7280 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments for non-aromatic parts of GB1 domain ; _BMRB_accession_number 7280 _BMRB_flat_file_name bmr7280.str _Entry_type original _Submission_date 2006-08-29 _Accession_date 2006-08-29 _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 Tunnicliffe Richard B. . 2 Williamson Mike P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 294 "13C chemical shifts" 167 "15N chemical shifts" 63 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-17 update BMRB 'complete entry citation' 2008-02-04 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 1639 'related protein' 5875 'related protein' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Pressure-Induced Changes in the Solution Structure of the GB1 Domain of Protein G' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18076052 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wilton David J. . 2 Tunnicliffe Richard B. . 3 Kamatari Yuji O. . 4 Akasaka Kazuyuki . . 5 Williamson Mike P. . stop_ _Journal_abbreviation Proteins _Journal_volume 71 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1432 _Page_last 1440 _Year 2008 _Details . loop_ _Keyword pressure stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'GB1 domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'GB1 domain' $GB1 stop_ _System_molecular_weight 6000 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'GB1 domain' stop_ loop_ _Biological_function 'immunoglobulin binding' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_GB1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GB1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 58 _Mol_residue_sequence ; AMDTYKLILNGKTLKGETTT EAVDAATAEKVFKQYANDNG VDGEWTYDDATKTFTVTE ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 MET 3 ASP 4 THR 5 TYR 6 LYS 7 LEU 8 ILE 9 LEU 10 ASN 11 GLY 12 LYS 13 THR 14 LEU 15 LYS 16 GLY 17 GLU 18 THR 19 THR 20 THR 21 GLU 22 ALA 23 VAL 24 ASP 25 ALA 26 ALA 27 THR 28 ALA 29 GLU 30 LYS 31 VAL 32 PHE 33 LYS 34 GLN 35 TYR 36 ALA 37 ASN 38 ASP 39 ASN 40 GLY 41 VAL 42 ASP 43 GLY 44 GLU 45 TRP 46 THR 47 TYR 48 ASP 49 ASP 50 ALA 51 THR 52 LYS 53 THR 54 PHE 55 THR 56 VAL 57 THR 58 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 15156 GB1 93.10 56 100.00 100.00 2.02e-28 BMRB 15380 GB1 93.10 56 100.00 100.00 2.02e-28 BMRB 16053 entity 93.10 141 98.15 98.15 2.86e-25 BMRB 16444 SC35 93.10 158 100.00 100.00 1.55e-28 BMRB 16627 Protein_GB1_(2Q6I) 93.10 56 100.00 100.00 2.02e-28 BMRB 16670 NALP1_PYD 93.10 159 100.00 100.00 1.38e-28 BMRB 16755 N40 68.97 40 100.00 100.00 8.55e-18 BMRB 16873 GB1 93.10 56 100.00 100.00 2.02e-28 BMRB 16882 "Ubiquitin-Binding Motif" 93.10 108 100.00 100.00 1.32e-28 BMRB 16958 ZCCHC9 93.10 164 100.00 100.00 1.07e-28 BMRB 17810 entity 93.10 56 100.00 100.00 2.02e-28 BMRB 18397 GB1 93.10 56 100.00 100.00 2.02e-28 BMRB 19394 GB1-UBM1 93.10 106 100.00 100.00 6.39e-29 BMRB 5569 GB1 94.83 56 100.00 100.00 6.61e-29 BMRB 6280 dsRBD12 93.10 294 100.00 100.00 6.52e-28 BMRB 6988 HGB1-UBA 93.10 108 98.15 98.15 7.10e-28 PDB 1GB1 "A Novel, Highly Stable Fold Of The Immunoglobulin Binding Domain Of Streptococcal Protein G" 94.83 56 100.00 100.00 6.61e-29 PDB 1IBX "Nmr Structure Of Dff40 And Dff45 N-Terminal Domain Complex" 93.10 145 100.00 100.00 2.73e-28 PDB 1PGA "Two Crystal Structures Of The B1 Immunoglobulin-Binding Domain Of Streptococcal Protein G And Comparison With Nmr" 94.83 56 100.00 100.00 6.61e-29 PDB 1PGB "Two Crystal Structures Of The B1 Immunoglobulin-Binding Domain Of Streptoccocal Protein G And Comparison With Nmr" 94.83 56 100.00 100.00 6.61e-29 PDB 1PN5 "Nmr Structure Of The Nalp1 Pyrin Domain (Pyd)" 93.10 159 100.00 100.00 1.38e-28 PDB 2CWB "Solution Structure Of The Ubiquitin-Associated Domain Of Human Bmsc-Ubp And Its Complex With Ubiquitin" 93.10 108 98.15 98.15 7.10e-28 PDB 2DEN "Solution Structure Of The Ubiquitin-Associated Domain Of Human Bmsc-Ubp And Its Complex With Ubiquitin" 93.10 108 98.15 98.15 7.10e-28 PDB 2GB1 "A Novel, Highly Stable Fold Of The Immunoglobulin Binding Domain Of Streptococcal Protein G" 94.83 56 100.00 100.00 6.61e-29 PDB 2GI9 "Backbone Conformational Constraints In A Microcrystalline U- 15n-Labeled Protein By 3d Dipolar-Shift Solid-State Nmr Spectrosco" 93.10 56 100.00 100.00 2.02e-28 PDB 2I2Y "Solution Structure Of The Rrm Of Srp20 Bound To The Rna Cauc" 93.10 150 100.00 100.00 3.34e-28 PDB 2I38 "Solution Structure Of The Rrm Of Srp20" 93.10 150 100.00 100.00 3.34e-28 PDB 2J52 "Solution Structure Of Gb1 Domain Protein G And Low And High Pressure." 94.83 56 98.18 98.18 7.33e-28 PDB 2J53 "Solution Structure Of Gb1 Domain Protein G And Low And High Pressure" 94.83 56 98.18 98.18 7.33e-28 PDB 2JSV "Dipole Tensor-Based Refinement For Atomic-Resolution Structure Determination Of A Nanocrystalline Protein By Solid-State Nmr Sp" 93.10 56 100.00 100.00 2.02e-28 PDB 2JU6 "Solid-State Protein Structure Determination With Proton- Detected Triple Resonance 3d Magic-Angle Spinning Nmr Spectroscopy" 93.10 56 100.00 100.00 2.02e-28 PDB 2K0P "Determination Of A Protein Structure In The Solid State From Nmr Chemical Shifts" 93.10 56 100.00 100.00 2.02e-28 PDB 2KBT "Attachment Of An Nmr-Invisible Solubility Enhancement Tag (Inset) Using A Sortase-Mediated Protein Ligation Method" 94.83 142 100.00 100.00 1.73e-28 PDB 2KHU "Solution Structure Of The Ubiquitin-Binding Motif Of Human Polymerase Iota" 93.10 108 100.00 100.00 1.32e-28 PDB 2KHW "Solution Structure Of The Human Polymerase Iota Ubm2- Ubiquitin Complex" 93.10 108 100.00 100.00 1.32e-28 PDB 2KLK "Solution Structure Of Gb1 A34f Mutant With Rdc And Saxs" 93.10 56 98.15 98.15 1.88e-27 PDB 2KN4 "The Structure Of The Rrm Domain Of Sc35" 93.10 158 100.00 100.00 1.55e-28 PDB 2KQ4 "Atomic Resolution Protein Structure Determination By Three- Dimensional Transferred Echo Double Resonance Solid-State Nuclear M" 93.10 56 100.00 100.00 2.02e-28 PDB 2KWD "Supramolecular Protein Structure Determination By Site-Speci Range Intermolecular Solid State Nmr Spectroscopy" 93.10 56 100.00 100.00 2.02e-28 PDB 2LGI "Atomic Resolution Protein Structures Using Nmr Chemical Shift Tensors" 93.10 56 100.00 100.00 2.02e-28 PDB 2MBB "Solution Structure Of The Human Polymerase Iota Ubm1-ubiquitin Complex" 93.10 106 100.00 100.00 6.39e-29 PDB 2PLP "Ultra High Resolution Backbone Conformation Of Protein Gb1 From Residual Dipolar Couplings Alone" 93.10 54 100.00 100.00 4.17e-28 PDB 2QMT "Crystal Polymorphism Of Protein Gb1 Examined By Solid-State Nmr And X-Ray Diffraction" 93.10 56 100.00 100.00 2.02e-28 PDB 2RMM "Solution Structure Of Gb1 A34f Mutant" 93.10 56 98.15 98.15 1.88e-27 PDB 2RPV "Solution Structure Of Gb1 With Lbt Probe" 93.10 75 98.15 98.15 5.58e-27 PDB 3GB1 "Structures Of B1 Domain Of Streptococcal Protein G" 94.83 56 100.00 100.00 6.61e-29 PDB 3MP9 "Structure Of Streptococcal Protein G B1 Domain At Ph 3.0" 100.00 64 100.00 100.00 7.30e-32 PDB 3UI3 "Structural And Biochemical Characterization Of Hp0315 From Helicobacter Pylori As A Vapd Protein With An Endoribonuclease Activ" 93.10 160 100.00 100.00 7.63e-28 EMBL CAA37410 "Protein G' [Streptococcus sp. 'group G']" 77.59 185 97.78 100.00 8.18e-20 GB AAY41168 "protein G/SspDnaE fusion protein [Expression vector pJJDuet30]" 93.10 201 98.15 100.00 1.43e-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 $GB1 Streptococcus 1301 Eubacteria . Streptococcus . 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 $GB1 'recombinant technology' 'E. coli' . . . . 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 $GB1 2 mM '[U-13C; U-15N]' 'sodium acetate' 100 mM [U-2H] stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_triple_resonance_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'triple resonance' _Sample_label $sample_1 save_ save_triple_resonance _Saveframe_category NMR_applied_experiment _Experiment_name 'triple resonance' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.4 0.1 pH temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 'triple resonance' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'GB1 domain' _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 ALA H H 8.41 0.01 1 2 1 1 ALA HA H 4.20 0.01 1 3 1 1 ALA HB H 1.29 0.01 1 4 1 1 ALA CA C 52.67 0.1 1 5 1 1 ALA CB C 19.31 0.1 1 6 1 1 ALA N N 125.6 0.1 1 7 2 2 MET H H 8.09 0.01 1 8 2 2 MET HG2 H 2.25 0.01 1 9 2 2 MET HG3 H 2.25 0.01 1 10 2 2 MET HE H 1.91 0.01 1 11 2 2 MET CA C 55.24 0.1 1 12 2 2 MET CB C 35.00 0.1 1 13 2 2 MET CG C 32.53 0.1 1 14 2 2 MET CE C 17.44 0.1 1 15 2 2 MET N N 117.8 0.1 1 16 3 3 ASP H H 8.27 0.01 1 17 3 3 ASP HA H 4.89 0.01 1 18 3 3 ASP HB2 H 2.45 0.01 2 19 3 3 ASP HB3 H 2.19 0.01 2 20 3 3 ASP CA C 53.49 0.1 1 21 3 3 ASP CB C 44.11 0.1 1 22 3 3 ASP N N 120.7 0.1 1 23 4 4 THR H H 8.38 0.01 1 24 4 4 THR HA H 4.75 0.01 1 25 4 4 THR HB H 3.82 0.01 1 26 4 4 THR HG2 H 1.12 0.01 1 27 4 4 THR CA C 63.13 0.1 1 28 4 4 THR CB C 69.50 0.1 1 29 4 4 THR CG2 C 21.72 0.1 1 30 4 4 THR N N 115.8 0.1 1 31 5 5 TYR H H 9.37 0.01 1 32 5 5 TYR HA H 5.23 0.01 1 33 5 5 TYR HB2 H 3.23 0.01 1 34 5 5 TYR HB3 H 2.74 0.01 1 35 5 5 TYR CA C 56.95 0.1 1 36 5 5 TYR CB C 42.97 0.1 1 37 5 5 TYR N N 126.8 0.1 1 38 6 6 LYS H H 9.06 0.01 1 39 6 6 LYS HA H 5.13 0.01 1 40 6 6 LYS HB2 H 1.95 0.01 2 41 6 6 LYS HB3 H 1.76 0.01 2 42 6 6 LYS HG2 H 1.39 0.01 2 43 6 6 LYS HG3 H 1.24 0.01 2 44 6 6 LYS HD2 H 1.52 0.01 1 45 6 6 LYS HD3 H 1.52 0.01 1 46 6 6 LYS HE2 H 2.80 0.01 1 47 6 6 LYS HE3 H 2.80 0.01 1 48 6 6 LYS CA C 55.10 0.1 1 49 6 6 LYS CB C 35.85 0.1 1 50 6 6 LYS CG C 25.53 0.1 1 51 6 6 LYS CD C 29.03 0.1 1 52 6 6 LYS CE C 41.97 0.1 1 53 6 6 LYS N N 122.5 0.1 1 54 7 7 LEU H H 8.55 0.01 1 55 7 7 LEU HA H 4.85 0.01 1 56 7 7 LEU HB2 H 0.67 0.01 2 57 7 7 LEU HB3 H -1.21 0.01 2 58 7 7 LEU HG H 0.78 0.01 1 59 7 7 LEU HD1 H 0.50 0.01 2 60 7 7 LEU HD2 H 0.45 0.01 2 61 7 7 LEU CA C 52.67 0.1 1 62 7 7 LEU CB C 42.66 0.1 1 63 7 7 LEU CG C 26.88 0.1 1 64 7 7 LEU CD1 C 25.80 0.1 2 65 7 7 LEU CD2 C 24.44 0.1 2 66 7 7 LEU N N 126.5 0.1 1 67 8 8 ILE H H 9.05 0.01 1 68 8 8 ILE HA H 4.22 0.01 1 69 8 8 ILE HB H 1.91 0.01 1 70 8 8 ILE HG12 H 1.31 0.01 2 71 8 8 ILE HG13 H 0.99 0.01 2 72 8 8 ILE HG2 H 0.71 0.01 1 73 8 8 ILE HD1 H 0.67 0.01 1 74 8 8 ILE CA C 60.37 0.1 1 75 8 8 ILE CB C 37.84 0.1 1 76 8 8 ILE CG1 C 27.14 0.1 1 77 8 8 ILE CG2 C 16.91 0.1 1 78 8 8 ILE CD1 C 12.60 0.1 1 79 8 8 ILE N N 126.3 0.1 1 80 9 9 LEU H H 8.66 0.01 1 81 9 9 LEU HA H 4.37 0.01 1 82 9 9 LEU HB2 H 1.36 0.01 2 83 9 9 LEU HB3 H 1.26 0.01 2 84 9 9 LEU HG H 1.19 0.01 1 85 9 9 LEU HD1 H 0.67 0.01 1 86 9 9 LEU HD2 H 0.67 0.01 1 87 9 9 LEU CA C 54.43 0.1 1 88 9 9 LEU CB C 41.95 0.1 1 89 9 9 LEU CG C 27.14 0.1 1 90 9 9 LEU CD1 C 25.78 0.1 1 91 9 9 LEU CD2 C 25.78 0.1 1 92 9 9 LEU N N 125.7 0.1 1 93 10 10 ASN H H 8.87 0.01 1 94 10 10 ASN HA H 5.20 0.01 1 95 10 10 ASN HB2 H 2.93 0.01 2 96 10 10 ASN HB3 H 2.43 0.01 2 97 10 10 ASN HD21 H 7.11 0.01 2 98 10 10 ASN HD22 H 6.73 0.01 2 99 10 10 ASN CA C 51.00 0.1 1 100 10 10 ASN CB C 37.84 0.1 1 101 10 10 ASN N N 126.5 0.1 1 102 10 10 ASN ND2 N 111.3 0.1 1 103 11 11 GLY H H 7.88 0.01 1 104 11 11 GLY HA2 H 4.32 0.01 2 105 11 11 GLY HA3 H 3.97 0.01 2 106 11 11 GLY CA C 44.97 0.1 1 107 11 11 GLY N N 109.6 0.1 1 108 12 12 LYS H H 9.42 0.01 1 109 12 12 LYS HA H 3.99 0.01 1 110 12 12 LYS HB2 H 1.74 0.01 1 111 12 12 LYS HB3 H 1.74 0.01 1 112 12 12 LYS HG2 H 1.38 0.01 1 113 12 12 LYS HG3 H 1.38 0.01 1 114 12 12 LYS HD2 H 1.60 0.01 1 115 12 12 LYS HD3 H 1.60 0.01 1 116 12 12 LYS HE2 H 2.92 0.01 1 117 12 12 LYS HE3 H 2.92 0.01 1 118 12 12 LYS CA C 59.06 0.1 1 119 12 12 LYS CB C 32.54 0.1 1 120 12 12 LYS CG C 25.26 0.1 1 121 12 12 LYS CD C 29.02 0.1 1 122 12 12 LYS CE C 42.62 0.1 1 123 12 12 LYS N N 121.1 0.1 1 124 13 13 THR H H 8.75 0.01 1 125 13 13 THR HA H 4.30 0.01 1 126 13 13 THR HB H 4.15 0.01 1 127 13 13 THR HG2 H 1.06 0.01 1 128 13 13 THR CA C 61.86 0.1 1 129 13 13 THR CB C 69.76 0.1 1 130 13 13 THR CG2 C 21.76 0.1 1 131 13 13 THR N N 108.5 0.1 1 132 14 14 LEU H H 7.33 0.01 1 133 14 14 LEU HA H 4.38 0.01 1 134 14 14 LEU HB2 H 1.48 0.01 2 135 14 14 LEU HB3 H 1.33 0.01 2 136 14 14 LEU HG H 1.33 0.01 1 137 14 14 LEU HD1 H 0.71 0.01 2 138 14 14 LEU HD2 H 0.80 0.01 2 139 14 14 LEU CA C 55.11 0.1 1 140 14 14 LEU CB C 43.31 0.1 1 141 14 14 LEU CG C 27.38 0.1 1 142 14 14 LEU CD1 C 25.25 0.1 1 143 14 14 LEU CD2 C 24.17 0.1 1 144 14 14 LEU N N 125.5 0.1 1 145 15 15 LYS H H 8.07 0.01 1 146 15 15 LYS HA H 5.09 0.01 1 147 15 15 LYS HB2 H 1.82 0.01 2 148 15 15 LYS HB3 H 1.64 0.01 2 149 15 15 LYS HG2 H 1.38 0.01 1 150 15 15 LYS HG3 H 1.38 0.01 1 151 15 15 LYS HD2 H 1.60 0.01 1 152 15 15 LYS HD3 H 1.60 0.01 1 153 15 15 LYS HE2 H 2.93 0.01 1 154 15 15 LYS HE3 H 2.93 0.01 1 155 15 15 LYS CA C 53.79 0.1 1 156 15 15 LYS CB C 34.66 0.1 1 157 15 15 LYS CG C 25.24 0.1 1 158 15 15 LYS CD C 29.02 0.1 1 159 15 15 LYS CE C 42.78 0.1 1 160 15 15 LYS N N 123.8 0.1 1 161 16 16 GLY H H 8.38 0.01 1 162 16 16 GLY HA2 H 4.16 0.01 1 163 16 16 GLY HA3 H 4.16 0.01 1 164 16 16 GLY CA C 45.26 0.1 1 165 16 16 GLY N N 109.3 0.1 1 166 17 17 GLU H H 8.37 0.01 1 167 17 17 GLU HA H 5.52 0.01 1 168 17 17 GLU HB2 H 1.94 0.01 2 169 17 17 GLU HB3 H 1.85 0.01 2 170 17 17 GLU HG2 H 2.07 0.01 1 171 17 17 GLU HG3 H 2.07 0.01 1 172 17 17 GLU CA C 54.68 0.1 1 173 17 17 GLU CB C 33.57 0.1 1 174 17 17 GLU CG C 35.46 0.1 1 175 17 17 GLU N N 118.7 0.1 1 176 18 18 THR H H 8.66 0.01 1 177 18 18 THR HA H 4.64 0.01 1 178 18 18 THR HB H 3.80 0.01 1 179 18 18 THR HG2 H 0.29 0.01 1 180 18 18 THR CA C 60.45 0.1 1 181 18 18 THR CB C 69.31 0.1 1 182 18 18 THR CG2 C 19.06 0.1 1 183 18 18 THR N N 115.8 0.1 1 184 19 19 THR H H 7.98 0.01 1 185 19 19 THR HA H 5.78 0.01 1 186 19 19 THR HB H 4.27 0.01 1 187 19 19 THR HG2 H 1.11 0.01 1 188 19 19 THR CA C 59.77 0.1 1 189 19 19 THR CB C 73.38 0.1 1 190 19 19 THR CG2 C 21.49 0.1 1 191 19 19 THR N N 111.2 0.1 1 192 20 20 THR H H 9.04 0.01 1 193 20 20 THR HA H 4.61 0.01 1 194 20 20 THR HB H 3.82 0.01 1 195 20 20 THR HG2 H 0.41 0.01 1 196 20 20 THR CA C 62.25 0.1 1 197 20 20 THR CB C 69.93 0.1 1 198 20 20 THR CG2 C 19.06 0.1 1 199 20 20 THR N N 114.5 0.1 1 200 21 21 GLU H H 7.96 0.01 1 201 21 21 GLU HA H 5.50 0.01 1 202 21 21 GLU HB2 H 1.87 0.01 2 203 21 21 GLU HB3 H 1.83 0.01 2 204 21 21 GLU HG2 H 2.16 0.01 1 205 21 21 GLU HG3 H 2.16 0.01 1 206 21 21 GLU CA C 54.95 0.1 1 207 21 21 GLU CB C 31.28 0.1 1 208 21 21 GLU CG C 36.51 0.1 1 209 21 21 GLU N N 124.4 0.1 1 210 22 22 ALA H H 9.12 0.01 1 211 22 22 ALA HA H 4.82 0.01 1 212 22 22 ALA HB H 1.22 0.01 1 213 22 22 ALA CA C 51.12 0.1 1 214 22 22 ALA CB C 23.75 0.1 1 215 22 22 ALA N N 124.2 0.1 1 216 23 23 VAL H H 8.59 0.01 1 217 23 23 VAL HA H 4.23 0.01 1 218 23 23 VAL HB H 2.09 0.01 1 219 23 23 VAL HG1 H 0.90 0.01 2 220 23 23 VAL HG2 H 0.86 0.01 2 221 23 23 VAL CA C 63.22 0.1 1 222 23 23 VAL CB C 32.14 0.1 1 223 23 23 VAL CG1 C 21.22 0.1 2 224 23 23 VAL CG2 C 19.87 0.1 2 225 23 23 VAL N N 115.3 0.1 1 226 24 24 ASP H H 7.27 0.01 1 227 24 24 ASP HA H 4.58 0.01 1 228 24 24 ASP HB2 H 2.97 0.01 1 229 24 24 ASP HB3 H 2.97 0.01 1 230 24 24 ASP CA C 52.66 0.1 1 231 24 24 ASP CB C 41.82 0.1 1 232 24 24 ASP N N 114.9 0.1 1 233 25 25 ALA H H 8.38 0.01 1 234 25 25 ALA HA H 3.37 0.01 1 235 25 25 ALA HB H 1.16 0.01 1 236 25 25 ALA CA C 54.66 0.1 1 237 25 25 ALA CB C 17.60 0.1 1 238 25 25 ALA N N 121.5 0.1 1 239 26 26 ALA H H 8.00 0.01 1 240 26 26 ALA HA H 3.88 0.01 1 241 26 26 ALA HB H 1.21 0.01 1 242 26 26 ALA CA C 54.66 0.1 1 243 26 26 ALA CB C 17.88 0.1 1 244 26 26 ALA N N 120.3 0.1 1 245 27 27 THR H H 8.26 0.01 1 246 27 27 THR HA H 3.92 0.01 1 247 27 27 THR HB H 3.61 0.01 1 248 27 27 THR HG2 H 1.13 0.01 1 249 27 27 THR CA C 67.78 0.1 1 250 27 27 THR CB C 66.93 0.1 1 251 27 27 THR CG2 C 20.95 0.1 1 252 27 27 THR N N 116.4 0.1 1 253 28 28 ALA H H 6.98 0.01 1 254 28 28 ALA HA H 3.01 0.01 1 255 28 28 ALA HB H 0.43 0.01 1 256 28 28 ALA CA C 54.95 0.1 1 257 28 28 ALA CB C 17.31 0.1 1 258 28 28 ALA N N 123.6 0.1 1 259 29 29 GLU H H 8.34 0.01 1 260 29 29 GLU HA H 2.59 0.01 1 261 29 29 GLU HB2 H 1.75 0.01 2 262 29 29 GLU HB3 H 1.86 0.01 2 263 29 29 GLU HG2 H 1.49 0.01 1 264 29 29 GLU HG3 H 1.49 0.01 1 265 29 29 GLU CA C 59.80 0.1 1 266 29 29 GLU CB C 29.00 0.1 1 267 29 29 GLU CG C 35.33 0.1 1 268 29 29 GLU N N 116.6 0.1 1 269 30 30 LYS H H 6.95 0.01 1 270 30 30 LYS HA H 3.65 0.01 1 271 30 30 LYS HB2 H 1.74 0.01 1 272 30 30 LYS HB3 H 1.74 0.01 1 273 30 30 LYS HG2 H 1.24 0.01 1 274 30 30 LYS HG3 H 1.24 0.01 1 275 30 30 LYS HD2 H 1.52 0.01 1 276 30 30 LYS HD3 H 1.52 0.01 1 277 30 30 LYS HE2 H 2.81 0.01 1 278 30 30 LYS HE3 H 2.81 0.01 1 279 30 30 LYS CA C 59.80 0.1 1 280 30 30 LYS CB C 32.42 0.1 1 281 30 30 LYS CG C 25.26 0.1 1 282 30 30 LYS CD C 29.30 0.1 1 283 30 30 LYS CE C 41.96 0.1 1 284 30 30 LYS N N 116.7 0.1 1 285 31 31 VAL H H 7.23 0.01 1 286 31 31 VAL HA H 3.55 0.01 1 287 31 31 VAL HB H 1.68 0.01 1 288 31 31 VAL HG1 H 0.83 0.01 2 289 31 31 VAL HG2 H 0.73 0.01 2 290 31 31 VAL CA C 65.79 0.1 1 291 31 31 VAL CB C 31.57 0.1 1 292 31 31 VAL CG1 C 21.76 0.1 1 293 31 31 VAL CG2 C 20.41 0.1 1 294 31 31 VAL N N 120.6 0.1 1 295 32 32 PHE H H 8.41 0.01 1 296 32 32 PHE HA H 4.71 0.01 1 297 32 32 PHE HB2 H 3.28 0.01 2 298 32 32 PHE HB3 H 2.81 0.01 2 299 32 32 PHE CA C 56.38 0.1 1 300 32 32 PHE CB C 37.27 0.1 1 301 32 32 PHE N N 120.7 0.1 1 302 33 33 LYS H H 9.10 0.01 1 303 33 33 LYS HA H 4.09 0.01 1 304 33 33 LYS HB2 H 1.58 0.01 2 305 33 33 LYS HB3 H 1.48 0.01 2 306 33 33 LYS HG2 H 0.74 0.01 2 307 33 33 LYS HG3 H 0.42 0.01 2 308 33 33 LYS HD2 H 1.03 0.01 2 309 33 33 LYS HD3 H 0.96 0.01 2 310 33 33 LYS HE2 H 1.85 0.01 2 311 33 33 LYS HE3 H 1.56 0.01 2 312 33 33 LYS CA C 59.74 0.1 1 313 33 33 LYS CB C 31.70 0.1 1 314 33 33 LYS CG C 25.53 0.1 1 315 33 33 LYS CD C 28.76 0.1 1 316 33 33 LYS CE C 41.33 0.1 1 317 33 33 LYS N N 123.0 0.1 1 318 34 34 GLN H H 7.36 0.01 1 319 34 34 GLN HA H 3.97 0.01 1 320 34 34 GLN HB2 H 2.13 0.01 1 321 34 34 GLN HB3 H 2.13 0.01 1 322 34 34 GLN HG2 H 2.35 0.01 1 323 34 34 GLN HG3 H 2.35 0.01 1 324 34 34 GLN HE21 H 7.89 0.01 2 325 34 34 GLN HE22 H 6.84 0.01 2 326 34 34 GLN CA C 58.66 0.1 1 327 34 34 GLN CB C 28.15 0.1 1 328 34 34 GLN CG C 33.34 0.1 1 329 34 34 GLN N N 119.6 0.1 1 330 34 34 GLN NE2 N 115.3 0.1 1 331 35 35 TYR H H 8.20 0.01 1 332 35 35 TYR HA H 4.18 0.01 1 333 35 35 TYR HB2 H 3.22 0.01 1 334 35 35 TYR HB3 H 3.22 0.01 1 335 35 35 TYR CA C 61.79 0.1 1 336 35 35 TYR CB C 38.70 0.1 1 337 35 35 TYR N N 121.0 0.1 1 338 36 36 ALA H H 9.17 0.01 1 339 36 36 ALA HA H 3.73 0.01 1 340 36 36 ALA HB H 1.76 0.01 1 341 36 36 ALA CA C 61.79 0.1 1 342 36 36 ALA CB C 38.70 0.1 1 343 36 36 ALA N N 121.0 0.1 1 344 37 37 ASN H H 8.20 0.01 1 345 37 37 ASN HA H 4.37 0.01 1 346 37 37 ASN HB2 H 2.85 0.01 1 347 37 37 ASN HB3 H 2.85 0.01 1 348 37 37 ASN HD21 H 7.57 0.01 2 349 37 37 ASN HD22 H 6.92 0.01 2 350 37 37 ASN CA C 56.95 0.1 1 351 37 37 ASN CB C 38.70 0.1 1 352 37 37 ASN N N 117.6 0.1 1 353 37 37 ASN ND2 N 112.3 0.1 1 354 38 38 ASP H H 8.89 0.01 1 355 38 38 ASP HA H 4.28 0.01 1 356 38 38 ASP HB2 H 2.63 0.01 2 357 38 38 ASP HB3 H 2.49 0.01 2 358 38 38 ASP CA C 56.95 0.1 1 359 38 38 ASP CB C 39.84 0.1 1 360 38 38 ASP N N 121.4 0.1 1 361 39 39 ASN H H 7.35 0.01 1 362 39 39 ASN HA H 4.51 0.01 1 363 39 39 ASN HB2 H 2.61 0.01 1 364 39 39 ASN HB3 H 2.61 0.01 1 365 39 39 ASN HD21 H 6.60 0.01 2 366 39 39 ASN HD22 H 6.21 0.01 2 367 39 39 ASN CA C 53.81 0.1 1 368 39 39 ASN CB C 39.84 0.1 1 369 39 39 ASN N N 115.5 0.1 1 370 39 39 ASN ND2 N 114.8 0.1 1 371 40 40 GLY H H 7.75 0.01 1 372 40 40 GLY HA2 H 3.85 0.01 1 373 40 40 GLY HA3 H 3.85 0.01 1 374 40 40 GLY CA C 46.97 0.1 1 375 40 40 GLY N N 108.1 0.1 1 376 41 41 VAL H H 8.06 0.01 1 377 41 41 VAL HA H 4.09 0.01 1 378 41 41 VAL HB H 1.65 0.01 1 379 41 41 VAL HG1 H 0.76 0.01 2 380 41 41 VAL HG2 H 0.57 0.01 2 381 41 41 VAL CA C 61.79 0.1 1 382 41 41 VAL CB C 33.28 0.1 1 383 41 41 VAL CG1 C 21.49 0.1 1 384 41 41 VAL CG2 C 21.49 0.1 1 385 41 41 VAL N N 120.9 0.1 1 386 42 42 ASP H H 8.55 0.01 1 387 42 42 ASP HA H 4.82 0.01 1 388 42 42 ASP HB2 H 2.68 0.01 2 389 42 42 ASP HB3 H 2.52 0.01 2 390 42 42 ASP CA C 52.67 0.1 1 391 42 42 ASP CB C 42.60 0.1 1 392 42 42 ASP N N 127.8 0.1 1 393 43 43 GLY H H 7.73 0.01 1 394 43 43 GLY HA2 H 4.22 0.01 2 395 43 43 GLY HA3 H 3.54 0.01 2 396 43 43 GLY CA C 45.54 0.1 1 397 43 43 GLY N N 107.1 0.1 1 398 44 44 GLU H H 8.14 0.01 1 399 44 44 GLU HA H 4.63 0.01 1 400 44 44 GLU HB2 H 1.98 0.01 1 401 44 44 GLU HB3 H 1.98 0.01 1 402 44 44 GLU HG2 H 2.30 0.01 2 403 44 44 GLU HG3 H 2.20 0.01 2 404 44 44 GLU CA C 55.52 0.1 1 405 44 44 GLU CB C 31.28 0.1 1 406 44 44 GLU N N 120.7 0.1 1 407 45 45 TRP H H 9.30 0.01 1 408 45 45 TRP HA H 5.27 0.01 1 409 45 45 TRP HB2 H 3.27 0.01 2 410 45 45 TRP HB3 H 3.08 0.01 2 411 45 45 TRP HE1 H 10.47 0.01 1 412 45 45 TRP CA C 57.80 0.1 1 413 45 45 TRP CB C 30.43 0.1 1 414 45 45 TRP N N 128.4 0.1 1 415 45 45 TRP NE1 N 130.7 0.1 1 416 46 46 THR H H 9.25 0.01 1 417 46 46 THR HA H 4.80 0.01 1 418 46 46 THR HB H 4.17 0.01 1 419 46 46 THR HG2 H 1.12 0.01 1 420 46 46 THR CA C 60.37 0.1 1 421 46 46 THR CB C 72.06 0.1 1 422 46 46 THR CG2 C 22.02 0.1 1 423 46 46 THR N N 114.9 0.1 1 424 47 47 TYR H H 8.54 0.01 1 425 47 47 TYR HA H 4.93 0.01 1 426 47 47 TYR HB2 H 2.80 0.01 2 427 47 47 TYR HB3 H 2.45 0.01 2 428 47 47 TYR CA C 56.66 0.1 1 429 47 47 TYR CB C 41.55 0.1 1 430 47 47 TYR N N 120.7 0.1 1 431 48 48 ASP H H 7.68 0.01 1 432 48 48 ASP HA H 4.53 0.01 1 433 48 48 ASP HB2 H 2.50 0.01 2 434 48 48 ASP HB3 H 2.20 0.01 2 435 48 48 ASP CA C 51.78 0.1 1 436 48 48 ASP CB C 42.79 0.1 1 437 48 48 ASP N N 128.7 0.1 1 438 49 49 ASP H H 8.44 0.01 1 439 49 49 ASP HA H 3.95 0.01 1 440 49 49 ASP HB2 H 2.70 0.01 2 441 49 49 ASP HB3 H 2.46 0.01 2 442 49 49 ASP CA C 56.38 0.1 1 443 49 49 ASP CB C 41.83 0.1 1 444 49 49 ASP N N 124.7 0.1 1 445 50 50 ALA H H 8.21 0.01 1 446 50 50 ALA HA H 4.00 0.01 1 447 50 50 ALA HB H 1.41 0.01 1 448 50 50 ALA CA C 54.95 0.1 1 449 50 50 ALA CB C 18.45 0.1 1 450 50 50 ALA N N 120.0 0.1 1 451 51 51 THR H H 6.92 0.01 1 452 51 51 THR HA H 4.30 0.01 1 453 51 51 THR HB H 4.32 0.01 1 454 51 51 THR HG2 H 0.98 0.01 1 455 51 51 THR CA C 60.24 0.1 1 456 51 51 THR CB C 70.07 0.1 1 457 51 51 THR CG2 C 21.22 0.1 1 458 51 51 THR N N 103.1 0.1 1 459 52 52 LYS H H 7.77 0.01 1 460 52 52 LYS HA H 4.00 0.01 1 461 52 52 LYS HB2 H 1.76 0.01 1 462 52 52 LYS HB3 H 1.76 0.01 1 463 52 52 LYS HG2 H 1.20 0.01 2 464 52 52 LYS HG3 H 1.14 0.01 2 465 52 52 LYS HD2 H 1.16 0.01 2 466 52 52 LYS HD3 H 1.01 0.01 2 467 52 52 LYS HE2 H 2.80 0.01 1 468 52 52 LYS HE3 H 2.80 0.01 1 469 52 52 LYS CA C 57.52 0.1 1 470 52 52 LYS CB C 30.14 0.1 1 471 52 52 LYS CG C 25.26 0.1 1 472 52 52 LYS CD C 28.76 0.1 1 473 52 52 LYS CE C 42.78 0.1 1 474 52 52 LYS N N 123.6 0.1 1 475 53 53 THR H H 7.27 0.01 1 476 53 53 THR HA H 5.43 0.01 1 477 53 53 THR HB H 3.66 0.01 1 478 53 53 THR HG2 H 0.90 0.01 1 479 53 53 THR CA C 62.02 0.1 1 480 53 53 THR CB C 71.77 0.1 1 481 53 53 THR CG2 C 20.68 0.1 1 482 53 53 THR N N 110.9 0.1 1 483 54 54 PHE H H 10.37 0.1 1 484 54 54 PHE HA H 5.64 0.01 1 485 54 54 PHE HB2 H 3.18 0.01 1 486 54 54 PHE HB3 H 3.18 0.01 1 487 54 54 PHE CA C 57.23 0.1 1 488 54 54 PHE CB C 42.69 0.1 1 489 54 54 PHE N N 130.9 0.1 1 490 55 55 THR H H 9.05 0.01 1 491 55 55 THR HA H 5.12 0.01 1 492 55 55 THR HB H 3.74 0.01 1 493 55 55 THR HG2 H 0.88 0.01 1 494 55 55 THR CA C 61.53 0.1 1 495 55 55 THR CB C 70.94 0.1 1 496 55 55 THR CG2 C 20.68 0.1 1 497 55 55 THR N N 117.2 0.1 1 498 56 56 VAL H H 8.15 0.01 1 499 56 56 VAL HA H 4.40 0.01 1 500 56 56 VAL HB H -0.28 0.01 1 501 56 56 VAL HG1 H -0.44 0.01 2 502 56 56 VAL HG2 H 0.31 0.01 2 503 56 56 VAL CA C 58.09 0.1 1 504 56 56 VAL CB C 32.42 0.1 1 505 56 56 VAL CG1 C 20.64 0.1 2 506 56 56 VAL CG2 C 19.86 0.1 2 507 56 56 VAL N N 123.6 0.1 1 508 57 57 THR H H 8.31 0.01 1 509 57 57 THR HA H 4.59 0.01 1 510 57 57 THR HB H 3.78 0.01 1 511 57 57 THR HG2 H 1.16 0.01 1 512 57 57 THR CA C 61.25 0.1 1 513 57 57 THR CB C 70.88 0.1 1 514 57 57 THR CG2 C 21.26 0.1 1 515 57 57 THR N N 123.8 0.1 1 516 58 58 GLU H H 7.77 0.01 1 517 58 58 GLU HA H 4.26 0.01 1 518 58 58 GLU HB2 H 2.07 0.01 2 519 58 58 GLU HB3 H 1.85 0.01 2 520 58 58 GLU HG2 H 2.29 0.01 1 521 58 58 GLU HG3 H 2.29 0.01 1 522 58 58 GLU CA C 58.13 0.1 1 523 58 58 GLU CB C 32.59 0.1 1 524 58 58 GLU N N 133.9 0.1 1 stop_ save_