data_16873 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR determination of protein pKa values in the solid state ; _BMRB_accession_number 16873 _BMRB_flat_file_name bmr16873.str _Entry_type original _Submission_date 2010-04-15 _Accession_date 2010-04-15 _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 'Frericks Schmidt' Heather L. . 2 Shah Gautam J. . 3 Sperling Lindsay J. . 4 Rienstra Chad M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 5 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 983 "15N chemical shifts" 240 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-27 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15156 'beta-1 immunoglobulin binding domain of protein G (GB1)' stop_ _Original_release_date 2010-07-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Determination of Protein pK(a) Values in the Solid State.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20563223 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schmidt 'Heather L Frericks' . . 2 Shah Gautam J. . 3 Sperling Lindsay J. . 4 Rienstra Chad M. . stop_ _Journal_abbreviation 'J. Phys. Chem. Lett.' _Journal_name_full 'The journal of physical chemistry letters' _Journal_volume 1 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1623 _Page_last 1628 _Year 2010 _Details . loop_ _Keyword 'Chemical shift perturbation' GB1 'Magic-angle spinning' 'pKs determination' 'solid-state NMR' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name GB1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GB1 $GB1 stop_ _System_molecular_weight 6000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _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 56 _Mol_residue_sequence ; MQYKLILNGKTLKGETTTEA VDAATAEKVFKQYANDNGVD GEWTYDDATKTFTVTE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 TYR 4 LYS 5 LEU 6 ILE 7 LEU 8 ASN 9 GLY 10 LYS 11 THR 12 LEU 13 LYS 14 GLY 15 GLU 16 THR 17 THR 18 THR 19 GLU 20 ALA 21 VAL 22 ASP 23 ALA 24 ALA 25 THR 26 ALA 27 GLU 28 LYS 29 VAL 30 PHE 31 LYS 32 GLN 33 TYR 34 ALA 35 ASN 36 ASP 37 ASN 38 GLY 39 VAL 40 ASP 41 GLY 42 GLU 43 TRP 44 THR 45 TYR 46 ASP 47 ASP 48 ALA 49 THR 50 LYS 51 THR 52 PHE 53 THR 54 VAL 55 THR 56 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 100.00 56 100.00 100.00 3.39e-30 BMRB 15380 GB1 100.00 56 100.00 100.00 3.39e-30 BMRB 16444 SC35 100.00 158 100.00 100.00 2.49e-30 BMRB 16627 Protein_GB1_(2Q6I) 100.00 56 100.00 100.00 3.39e-30 BMRB 16755 N40 67.86 40 100.00 100.00 2.26e-16 BMRB 16882 "Ubiquitin-Binding Motif" 100.00 108 100.00 100.00 2.56e-30 BMRB 16958 ZCCHC9 100.00 164 100.00 100.00 1.75e-30 BMRB 17810 entity 100.00 56 100.00 100.00 3.39e-30 BMRB 18397 GB1 100.00 56 100.00 100.00 3.39e-30 BMRB 19394 GB1-UBM1 100.00 106 100.00 100.00 1.24e-30 BMRB 26630 Protein_G_Domain_Beta-1_Wild_Type 100.00 64 98.21 98.21 1.21e-29 PDB 1GB1 "A Novel, Highly Stable Fold Of The Immunoglobulin Binding Domain Of Streptococcal Protein G" 100.00 56 98.21 98.21 4.07e-29 PDB 1IBX "Nmr Structure Of Dff40 And Dff45 N-Terminal Domain Complex" 100.00 145 100.00 100.00 4.44e-30 PDB 1PGA "Two Crystal Structures Of The B1 Immunoglobulin-Binding Domain Of Streptococcal Protein G And Comparison With Nmr" 100.00 56 98.21 98.21 4.07e-29 PDB 1PGB "Two Crystal Structures Of The B1 Immunoglobulin-Binding Domain Of Streptoccocal Protein G And Comparison With Nmr" 100.00 56 98.21 98.21 4.07e-29 PDB 1PN5 "Nmr Structure Of The Nalp1 Pyrin Domain (Pyd)" 100.00 159 100.00 100.00 2.94e-30 PDB 2CWB "Solution Structure Of The Ubiquitin-Associated Domain Of Human Bmsc-Ubp And Its Complex With Ubiquitin" 98.21 108 98.18 98.18 1.46e-28 PDB 2DEN "Solution Structure Of The Ubiquitin-Associated Domain Of Human Bmsc-Ubp And Its Complex With Ubiquitin" 98.21 108 98.18 98.18 1.46e-28 PDB 2GB1 "A Novel, Highly Stable Fold Of The Immunoglobulin Binding Domain Of Streptococcal Protein G" 100.00 56 98.21 98.21 4.07e-29 PDB 2GI9 "Backbone Conformational Constraints In A Microcrystalline U- 15n-Labeled Protein By 3d Dipolar-Shift Solid-State Nmr Spectrosco" 100.00 56 100.00 100.00 3.39e-30 PDB 2I2Y "Solution Structure Of The Rrm Of Srp20 Bound To The Rna Cauc" 100.00 150 100.00 100.00 5.69e-30 PDB 2I38 "Solution Structure Of The Rrm Of Srp20" 100.00 150 100.00 100.00 6.01e-30 PDB 2JSV "Dipole Tensor-Based Refinement For Atomic-Resolution Structure Determination Of A Nanocrystalline Protein By Solid-State Nmr Sp" 100.00 56 100.00 100.00 3.39e-30 PDB 2JU6 "Solid-State Protein Structure Determination With Proton- Detected Triple Resonance 3d Magic-Angle Spinning Nmr Spectroscopy" 100.00 56 100.00 100.00 3.39e-30 PDB 2K0P "Determination Of A Protein Structure In The Solid State From Nmr Chemical Shifts" 100.00 56 100.00 100.00 3.39e-30 PDB 2KBT "Attachment Of An Nmr-Invisible Solubility Enhancement Tag (Inset) Using A Sortase-Mediated Protein Ligation Method" 100.00 142 98.21 98.21 1.28e-28 PDB 2KHU "Solution Structure Of The Ubiquitin-Binding Motif Of Human Polymerase Iota" 100.00 108 100.00 100.00 2.56e-30 PDB 2KHW "Solution Structure Of The Human Polymerase Iota Ubm2- Ubiquitin Complex" 100.00 108 100.00 100.00 2.56e-30 PDB 2KLK "Solution Structure Of Gb1 A34f Mutant With Rdc And Saxs" 100.00 56 98.21 98.21 3.94e-29 PDB 2KN4 "The Structure Of The Rrm Domain Of Sc35" 100.00 158 100.00 100.00 2.49e-30 PDB 2KQ4 "Atomic Resolution Protein Structure Determination By Three- Dimensional Transferred Echo Double Resonance Solid-State Nuclear M" 100.00 56 100.00 100.00 3.39e-30 PDB 2KWD "Supramolecular Protein Structure Determination By Site-Speci Range Intermolecular Solid State Nmr Spectroscopy" 100.00 56 100.00 100.00 3.39e-30 PDB 2LGI "Atomic Resolution Protein Structures Using Nmr Chemical Shift Tensors" 100.00 56 100.00 100.00 3.39e-30 PDB 2MBB "Solution Structure Of The Human Polymerase Iota Ubm1-ubiquitin Complex" 100.00 106 100.00 100.00 1.24e-30 PDB 2PLP "Ultra High Resolution Backbone Conformation Of Protein Gb1 From Residual Dipolar Couplings Alone" 94.64 54 100.00 100.00 1.50e-27 PDB 2QMT "Crystal Polymorphism Of Protein Gb1 Examined By Solid-State Nmr And X-Ray Diffraction" 100.00 56 100.00 100.00 3.39e-30 PDB 2RMM "Solution Structure Of Gb1 A34f Mutant" 100.00 56 98.21 98.21 3.94e-29 PDB 3GB1 "Structures Of B1 Domain Of Streptococcal Protein G" 100.00 56 98.21 98.21 4.07e-29 PDB 3MP9 "Structure Of Streptococcal Protein G B1 Domain At Ph 3.0" 96.43 64 100.00 100.00 7.03e-29 PDB 3UI3 "Structural And Biochemical Characterization Of Hp0315 From Helicobacter Pylori As A Vapd Protein With An Endoribonuclease Activ" 98.21 160 100.00 100.00 1.11e-28 PDB 4Q0C "3.1 A Resolution Crystal Structure Of The B. Pertussis Bvgs Periplasmic Domain" 100.00 584 98.21 98.21 1.54e-27 EMBL CAA37410 "Protein G' [Streptococcus sp. 'group G']" 80.36 185 97.78 100.00 8.21e-20 GB AAY41168 "protein G/SspDnaE fusion protein [Expression vector pJJDuet30]" 100.00 201 98.21 100.00 2.69e-29 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 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name _Details $GB1 'recombinant technology' . Escherichia coli . 'Synthetic GB1 T2Q' plasmid 'Smith, Withka, Regan, Biochemistry 1994, 33, 5510-5517' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details 'Microcrystalline GB1' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GB1 10 mg '[U-13C; U-15N]' 'Methyl Pentane diol' 60 % 'natural abundance' Isopropanol 30 % 'natural abundance' 'Phosphoric acid' 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_Spinsight _Saveframe_category software _Name Spinsight _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Infinity Plus' _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_13C-13C_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C' _Sample_label $sample_1 save_ save_2D_13C-13C_SPC5_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C SPC5' _Sample_label $sample_1 save_ save_2D_15N-(13CO)-13CX_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-(13CO)-13CX' _Sample_label $sample_1 save_ save_2D_15N-(13CA)-13CX_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-(13CA)-13CX' _Sample_label $sample_1 save_ save_3D_15N-13CO-13CX_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-13CO-13CX' _Sample_label $sample_1 save_ save_3D_15N-13CA-13CX_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-13CA-13CX' _Sample_label $sample_1 save_ save_2D_13C-13C_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C' _Sample_label $sample_1 save_ save_2D_13C-13C_SPC5_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C SPC5' _Sample_label $sample_1 save_ save_2D_15N-(13CO)-13CX_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-(13CO)-13CX' _Sample_label $sample_1 save_ save_2D_15N-(13CA)-13CX_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-(13CA)-13CX' _Sample_label $sample_1 save_ save_2D_13C-13C_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C' _Sample_label $sample_1 save_ save_2D_13C-13C_SPC5_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C SPC5' _Sample_label $sample_1 save_ save_2D_15N-(13CO)-13CX_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-(13CO)-13CX' _Sample_label $sample_1 save_ save_2D_15N-(13CA)-13CX_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-(13CA)-13CX' _Sample_label $sample_1 save_ save_2D_13C-13C_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C' _Sample_label $sample_1 save_ save_2D_13C-13C_SPC5_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C SPC5' _Sample_label $sample_1 save_ save_2D_15N-(13CO)-13CX_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-(13CO)-13CX' _Sample_label $sample_1 save_ save_2D_15N-(13CA)-13CX_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-(13CA)-13CX' _Sample_label $sample_1 save_ save_2D_13C-13C_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C' _Sample_label $sample_1 save_ save_2D_13C-13C_SPC5_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C SPC5' _Sample_label $sample_1 save_ save_2D_15N-(13CO)-13CX_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-(13CO)-13CX' _Sample_label $sample_1 save_ save_2D_15N-(13CA)-13CX_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-(13CA)-13CX' _Sample_label $sample_1 save_ save_2D_13C-(15N-13CO)-13CX_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-(15N-13CO)-13CX' _Sample_label $sample_1 save_ save_3D_15N-13CA-13CX_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-13CA-13CX' _Sample_label $sample_1 save_ save_3D_13CA-15N-(13CO)-13CX_25 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13CA-15N-(13CO)-13CX' _Sample_label $sample_1 save_ save_3D_15N-13CO-13CX_26 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-13CO-13CX' _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 pH 3.63 . pH pressure 1 . atm temperature 273 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.95 . pH pressure 1 . atm temperature 273 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.55 . pH pressure 1 . atm temperature 273 . K stop_ save_ save_sample_conditions_4 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.22 . pH pressure 1 . atm temperature 273 . K stop_ save_ save_sample_conditions_5 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.64 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details ; All shifts are referenced to the CH peak of solid adamantane at 40.48ppm accd. to the recomendations of Morcombe and Zilm (JMR 165, 165-174) ; 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 adamantane C 13 'alkane carbons' ppm 40.48 external direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' 'magic angle' 1.0 adamantane N 15 'alkane carbons' ppm 40.48 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' 'magic angle' 0.4 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 13C-13C' '2D 13C-13C SPC5' '2D 15N-(13CO)-13CX' '2D 15N-(13CA)-13CX' '3D 15N-13CO-13CX' '3D 15N-13CA-13CX' 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 GB1 _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 C C 171.328 0.107 1 2 1 1 MET CA C 55.577 0.103 1 3 1 1 MET CB C 34.644 0.076 1 4 1 1 MET CG C 31.271 0.000 1 5 2 2 GLN C C 175.401 0.087 1 6 2 2 GLN CA C 55.461 0.121 1 7 2 2 GLN CB C 30.417 0.038 1 8 2 2 GLN CD C 179.578 0.096 1 9 2 2 GLN CG C 34.890 0.098 1 10 2 2 GLN N N 122.458 0.056 1 11 3 3 TYR C C 175.374 0.088 1 12 3 3 TYR CA C 57.050 0.055 1 13 3 3 TYR CB C 43.675 0.122 1 14 3 3 TYR N N 123.526 0.154 1 15 4 4 LYS C C 173.671 0.037 1 16 4 4 LYS CA C 55.108 0.117 1 17 4 4 LYS CB C 36.404 0.079 1 18 4 4 LYS CG C 25.540 0.196 1 19 4 4 LYS N N 123.208 0.075 1 20 5 5 LEU C C 174.531 0.061 1 21 5 5 LEU CA C 52.908 0.101 1 22 5 5 LEU CB C 43.158 0.035 1 23 5 5 LEU CD1 C 25.508 0.054 2 24 5 5 LEU CD2 C 24.971 0.006 2 25 5 5 LEU CG C 27.495 0.048 1 26 5 5 LEU N N 126.076 0.056 1 27 6 6 ILE C C 175.298 0.069 1 28 6 6 ILE CA C 60.316 0.065 1 29 6 6 ILE CB C 38.117 0.118 1 30 6 6 ILE CD1 C 13.221 0.072 1 31 6 6 ILE CG1 C 27.883 0.041 1 32 6 6 ILE CG2 C 17.596 0.074 1 33 6 6 ILE N N 126.786 0.087 1 34 7 7 LEU C C 174.886 0.089 1 35 7 7 LEU CA C 55.013 0.060 1 36 7 7 LEU CB C 43.345 0.039 1 37 7 7 LEU CD1 C 27.056 0.001 2 38 7 7 LEU CD2 C 25.755 0.066 2 39 7 7 LEU CG C 27.752 0.062 1 40 7 7 LEU N N 126.363 0.060 1 41 8 8 ASN C C 176.056 0.086 1 42 8 8 ASN CA C 50.753 0.141 1 43 8 8 ASN CB C 38.264 0.155 1 44 8 8 ASN CG C 176.464 0.090 1 45 8 8 ASN N N 124.239 0.072 1 46 8 8 ASN ND2 N 111.361 0.030 1 47 9 9 GLY C C 173.101 0.047 1 48 9 9 GLY CA C 44.389 0.038 1 49 9 9 GLY N N 108.762 0.077 1 50 10 10 LYS C C 179.110 0.060 1 51 10 10 LYS CA C 59.590 0.107 1 52 10 10 LYS CB C 32.785 0.044 1 53 10 10 LYS CD C 29.162 0.000 1 54 10 10 LYS CG C 25.901 0.051 1 55 10 10 LYS N N 120.074 0.071 1 56 11 11 THR C C 173.205 0.098 1 57 11 11 THR CA C 61.461 0.171 1 58 11 11 THR CB C 69.907 0.192 1 59 11 11 THR CG2 C 22.132 0.050 1 60 11 11 THR N N 105.716 0.079 1 61 12 12 LEU C C 173.860 0.051 1 62 12 12 LEU CA C 54.411 0.071 1 63 12 12 LEU CB C 42.704 0.014 1 64 12 12 LEU CD1 C 26.148 0.010 2 65 12 12 LEU CD2 C 24.050 0.002 2 66 12 12 LEU CG C 28.100 0.015 1 67 12 12 LEU N N 127.379 0.031 1 68 13 13 LYS C C 175.744 0.085 1 69 13 13 LYS CA C 53.612 0.131 1 70 13 13 LYS CB C 39.190 0.025 1 71 13 13 LYS CG C 26.703 0.079 1 72 13 13 LYS N N 122.407 0.017 1 73 14 14 GLY C C 171.067 0.072 1 74 14 14 GLY CA C 44.483 0.049 1 75 14 14 GLY N N 105.253 0.019 1 76 15 15 GLU C C 172.522 0.061 1 77 15 15 GLU CA C 53.503 0.133 1 78 15 15 GLU CB C 32.815 0.071 1 79 15 15 GLU CD C 179.875 0.135 1 80 15 15 GLU CG C 33.654 0.236 1 81 15 15 GLU N N 122.119 0.071 1 82 16 16 THR C C 172.336 0.092 1 83 16 16 THR CA C 60.410 0.060 1 84 16 16 THR CB C 69.511 0.060 1 85 16 16 THR CG2 C 18.923 0.067 1 86 16 16 THR N N 114.564 0.081 1 87 17 17 THR C C 172.859 0.067 1 88 17 17 THR CA C 59.272 0.105 1 89 17 17 THR CB C 72.892 0.067 1 90 17 17 THR CG2 C 21.119 0.051 1 91 17 17 THR N N 112.170 0.051 1 92 18 18 THR C C 171.792 0.057 1 93 18 18 THR CA C 61.823 0.069 1 94 18 18 THR CB C 70.354 0.033 1 95 18 18 THR CG2 C 18.532 0.015 1 96 18 18 THR N N 114.054 0.066 1 97 19 19 GLU C C 175.491 0.097 1 98 19 19 GLU CA C 54.423 0.094 1 99 19 19 GLU CB C 30.147 0.104 1 100 19 19 GLU CD C 180.606 0.089 1 101 19 19 GLU CG C 34.111 0.136 1 102 19 19 GLU N N 123.667 0.092 1 103 20 20 ALA C C 177.522 0.069 1 104 20 20 ALA CA C 50.958 0.063 1 105 20 20 ALA CB C 23.227 0.043 1 106 20 20 ALA N N 124.031 0.302 1 107 21 21 VAL C C 175.011 0.101 1 108 21 21 VAL CA C 63.516 0.105 1 109 21 21 VAL CB C 32.259 0.032 1 110 21 21 VAL CG1 C 21.855 0.031 2 111 21 21 VAL CG2 C 21.316 0.017 2 112 21 21 VAL N N 116.153 0.057 1 113 22 22 ASP C C 175.248 0.061 1 114 22 22 ASP CA C 52.232 0.116 1 115 22 22 ASP CB C 42.035 0.149 1 116 22 22 ASP CG C 179.582 0.139 1 117 22 22 ASP N N 114.306 0.048 1 118 23 23 ALA C C 179.823 0.051 1 119 23 23 ALA CA C 54.697 0.091 1 120 23 23 ALA CB C 18.289 0.047 1 121 23 23 ALA N N 123.221 0.097 1 122 24 24 ALA C C 180.853 0.063 1 123 24 24 ALA CA C 54.920 0.080 1 124 24 24 ALA CB C 18.185 0.066 1 125 24 24 ALA N N 120.143 0.030 1 126 25 25 THR C C 176.070 0.089 1 127 25 25 THR CA C 66.977 0.115 1 128 25 25 THR CB C 68.095 0.149 1 129 25 25 THR CG2 C 21.851 0.008 1 130 25 25 THR N N 115.531 0.088 1 131 26 26 ALA C C 177.497 0.066 1 132 26 26 ALA CA C 55.048 0.054 1 133 26 26 ALA CB C 17.519 0.017 1 134 26 26 ALA N N 123.482 0.036 1 135 27 27 GLU C C 177.413 0.083 1 136 27 27 GLU CA C 59.386 0.089 1 137 27 27 GLU CB C 27.649 0.052 1 138 27 27 GLU CD C 178.396 0.099 1 139 27 27 GLU CG C 33.183 0.146 1 140 27 27 GLU N N 115.718 0.036 1 141 28 28 LYS C C 179.659 0.107 1 142 28 28 LYS CA C 59.655 0.081 1 143 28 28 LYS CB C 32.366 0.094 1 144 28 28 LYS CG C 25.336 0.056 1 145 28 28 LYS N N 118.026 0.068 1 146 29 29 VAL C C 179.418 0.072 1 147 29 29 VAL CA C 66.271 0.067 1 148 29 29 VAL CB C 31.889 0.113 1 149 29 29 VAL CG1 C 22.408 0.025 2 150 29 29 VAL CG2 C 21.039 0.080 2 151 29 29 VAL N N 119.639 0.168 1 152 30 30 PHE C C 178.699 0.119 1 153 30 30 PHE CA C 57.496 0.120 1 154 30 30 PHE CB C 37.734 0.158 1 155 30 30 PHE CD1 C 130.601 0.000 3 156 30 30 PHE N N 118.685 0.079 1 157 31 31 LYS C C 180.328 0.097 1 158 31 31 LYS CA C 60.365 0.037 1 159 31 31 LYS CB C 32.262 0.059 1 160 31 31 LYS CD C 29.623 0.074 1 161 31 31 LYS CG C 26.055 0.079 1 162 31 31 LYS N N 121.545 0.054 1 163 32 32 GLN C C 177.440 0.098 1 164 32 32 GLN CA C 59.076 0.111 1 165 32 32 GLN CB C 28.720 0.093 1 166 32 32 GLN CD C 180.132 0.096 1 167 32 32 GLN CG C 34.444 0.112 1 168 32 32 GLN N N 119.892 0.049 1 169 33 33 TYR C C 178.494 0.088 1 170 33 33 TYR CA C 61.646 0.091 1 171 33 33 TYR CB C 37.517 0.037 1 172 33 33 TYR N N 120.678 0.114 1 173 34 34 ALA C C 179.918 0.071 1 174 34 34 ALA CA C 56.052 0.112 1 175 34 34 ALA CB C 17.672 0.008 1 176 34 34 ALA N N 121.485 0.029 1 177 35 35 ASN C C 177.924 0.084 1 178 35 35 ASN CA C 57.631 0.120 1 179 35 35 ASN CB C 39.964 0.147 1 180 35 35 ASN CG C 177.095 0.130 1 181 35 35 ASN N N 117.694 0.050 1 182 35 35 ASN ND2 N 120.840 0.012 1 183 36 36 ASP C C 175.440 0.080 1 184 36 36 ASP CA C 55.075 0.125 1 185 36 36 ASP CB C 37.127 0.144 1 186 36 36 ASP CG C 175.537 0.075 1 187 36 36 ASP N N 116.290 0.065 1 188 37 37 ASN C C 174.382 0.057 1 189 37 37 ASN CA C 53.332 0.116 1 190 37 37 ASN CB C 40.664 0.146 1 191 37 37 ASN CG C 177.366 0.114 1 192 37 37 ASN N N 115.107 0.063 1 193 37 37 ASN ND2 N 115.362 0.028 1 194 38 38 GLY C C 174.191 0.055 1 195 38 38 GLY CA C 46.617 0.122 1 196 38 38 GLY N N 107.555 0.071 1 197 39 39 VAL C C 174.257 0.061 1 198 39 39 VAL CA C 62.042 0.087 1 199 39 39 VAL CB C 32.369 0.085 1 200 39 39 VAL CG1 C 22.396 0.045 2 201 39 39 VAL CG2 C 21.400 0.053 2 202 39 39 VAL N N 122.410 0.039 1 203 40 40 ASP C C 174.397 0.071 1 204 40 40 ASP CA C 52.147 0.086 1 205 40 40 ASP CB C 41.956 0.200 1 206 40 40 ASP N N 127.857 0.122 1 207 41 41 GLY C C 172.165 0.038 1 208 41 41 GLY CA C 45.653 0.165 1 209 41 41 GLY N N 107.532 0.135 1 210 42 42 GLU C C 176.805 0.078 1 211 42 42 GLU CA C 54.745 0.113 1 212 42 42 GLU CB C 30.222 0.050 1 213 42 42 GLU CD C 178.377 0.107 1 214 42 42 GLU CG C 33.142 0.079 1 215 42 42 GLU N N 119.388 0.075 1 216 43 43 TRP C C 178.340 0.035 1 217 43 43 TRP CA C 57.570 0.122 1 218 43 43 TRP CB C 33.259 0.041 1 219 43 43 TRP N N 124.963 0.052 1 220 44 44 THR C C 174.185 0.066 1 221 44 44 THR CA C 60.309 0.074 1 222 44 44 THR CB C 72.496 0.040 1 223 44 44 THR CG2 C 21.549 0.077 1 224 44 44 THR N N 111.404 0.061 1 225 45 45 TYR C C 172.732 0.068 1 226 45 45 TYR CA C 57.542 0.120 1 227 45 45 TYR CB C 43.240 0.294 1 228 45 45 TYR N N 117.450 0.048 1 229 46 46 ASP C C 175.738 0.093 1 230 46 46 ASP CA C 50.539 0.130 1 231 46 46 ASP CB C 40.961 0.142 1 232 46 46 ASP CG C 179.286 0.130 1 233 46 46 ASP N N 126.600 0.054 1 234 47 47 ASP C C 177.096 0.081 1 235 47 47 ASP CA C 54.804 0.081 1 236 47 47 ASP CB C 42.656 0.181 1 237 47 47 ASP CG C 179.064 0.179 1 238 47 47 ASP N N 122.536 0.062 1 239 48 48 ALA C C 178.947 0.055 1 240 48 48 ALA CA C 53.644 0.063 1 241 48 48 ALA CB C 19.143 0.007 1 242 48 48 ALA N N 118.027 0.091 1 243 49 49 THR C C 176.281 0.068 1 244 49 49 THR CA C 59.727 0.066 1 245 49 49 THR CB C 69.806 0.077 1 246 49 49 THR CG2 C 21.647 0.025 1 247 49 49 THR N N 101.670 0.111 1 248 50 50 LYS C C 175.453 0.037 1 249 50 50 LYS CA C 55.632 0.151 1 250 50 50 LYS CB C 27.903 0.076 1 251 50 50 LYS CG C 24.539 0.012 1 252 50 50 LYS N N 119.607 0.069 1 253 51 51 THR C C 174.468 0.050 1 254 51 51 THR CA C 62.475 0.066 1 255 51 51 THR CB C 72.173 0.054 1 256 51 51 THR CG2 C 20.907 0.019 1 257 51 51 THR N N 111.441 0.024 1 258 52 52 PHE C C 175.674 0.058 1 259 52 52 PHE CA C 56.798 0.127 1 260 52 52 PHE CB C 43.118 0.111 1 261 52 52 PHE N N 130.750 0.065 1 262 53 53 THR C C 172.377 0.059 1 263 53 53 THR CA C 60.657 0.082 1 264 53 53 THR CB C 20.600 0.000 1 265 53 53 THR CG2 C 20.915 0.000 1 266 53 53 THR N N 112.865 0.073 1 267 54 54 VAL C C 172.673 0.026 1 268 54 54 VAL CA C 58.057 0.071 1 269 54 54 VAL CB C 32.423 0.090 1 270 54 54 VAL CG1 C 21.734 0.036 2 271 54 54 VAL CG2 C 19.766 0.062 2 272 54 54 VAL N N 118.887 0.148 1 273 55 55 THR C C 173.818 0.039 1 274 55 55 THR CA C 60.943 0.095 1 275 55 55 THR CB C 71.835 0.027 1 276 55 55 THR CG2 C 21.811 0.033 1 277 55 55 THR N N 122.832 0.029 1 278 56 56 GLU C C 179.266 0.061 1 279 56 56 GLU CA C 57.082 0.113 1 280 56 56 GLU CB C 32.927 0.160 1 281 56 56 GLU CD C 182.495 0.011 1 282 56 56 GLU CG C 36.171 0.000 1 283 56 56 GLU N N 130.518 0.071 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 13C-13C' '2D 13C-13C SPC5' '2D 15N-(13CO)-13CX' '2D 15N-(13CA)-13CX' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name GB1 _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 C C 171.283 0.046 1 2 1 1 MET CA C 55.328 0.051 1 3 1 1 MET CB C 34.256 0.288 1 4 1 1 MET CE C 16.530 0.004 1 5 1 1 MET CG C 31.171 0.003 1 6 1 1 MET N N 38.395 0.024 1 7 2 2 GLN C C 175.452 0.072 1 8 2 2 GLN CA C 55.206 0.051 1 9 2 2 GLN CB C 30.523 0.100 1 10 2 2 GLN CD C 179.502 0.038 1 11 2 2 GLN CG C 35.018 0.040 1 12 2 2 GLN N N 123.150 0.090 1 13 3 3 TYR C C 175.403 0.093 1 14 3 3 TYR CA C 56.976 0.029 1 15 3 3 TYR CB C 43.620 0.136 1 16 3 3 TYR N N 123.433 0.135 1 17 5 5 LEU C C 174.423 0.000 1 18 5 5 LEU CA C 52.759 0.055 1 19 5 5 LEU CB C 43.018 0.025 1 20 5 5 LEU CD1 C 25.359 0.009 2 21 5 5 LEU CD2 C 24.867 0.006 2 22 5 5 LEU CG C 27.482 0.095 1 23 6 6 ILE C C 175.439 0.000 1 24 6 6 ILE CA C 60.226 0.051 1 25 6 6 ILE CB C 37.981 0.037 1 26 6 6 ILE CD1 C 13.147 0.032 1 27 6 6 ILE CG1 C 27.841 0.045 1 28 6 6 ILE CG2 C 17.518 0.028 1 29 6 6 ILE N N 126.619 0.021 1 30 7 7 LEU CA C 54.944 0.047 1 31 7 7 LEU CB C 43.154 0.074 1 32 7 7 LEU CD1 C 25.532 0.027 2 33 7 7 LEU CG C 27.755 0.013 1 34 8 8 ASN C C 176.207 0.083 1 35 8 8 ASN CA C 50.506 0.119 1 36 8 8 ASN CB C 38.111 0.040 1 37 8 8 ASN CG C 176.556 0.014 1 38 8 8 ASN N N 126.399 0.122 1 39 9 9 GLY C C 173.035 0.064 1 40 9 9 GLY CA C 44.404 0.046 1 41 9 9 GLY N N 109.191 0.112 1 42 10 10 LYS C C 179.140 0.000 1 43 10 10 LYS CA C 59.502 0.041 1 44 10 10 LYS CB C 32.365 0.224 1 45 10 10 LYS CE C 42.001 0.000 1 46 10 10 LYS CG C 25.434 0.090 1 47 10 10 LYS NZ N 33.048 0.042 1 48 11 11 THR C C 173.478 0.000 1 49 11 11 THR CA C 61.413 0.000 1 50 11 11 THR CB C 69.513 0.040 1 51 11 11 THR CG2 C 21.807 0.000 1 52 12 12 LEU CA C 54.449 0.056 1 53 12 12 LEU CB C 42.005 0.090 1 54 12 12 LEU CD1 C 25.559 0.012 2 55 12 12 LEU CD2 C 23.834 0.001 2 56 12 12 LEU CG C 28.008 0.068 1 57 12 12 LEU N N 128.064 0.000 1 58 13 13 LYS C C 175.744 0.035 1 59 13 13 LYS CA C 53.428 0.074 1 60 13 13 LYS CB C 39.133 0.079 1 61 13 13 LYS CD C 30.282 0.000 1 62 13 13 LYS CE C 42.972 0.000 1 63 13 13 LYS CG C 26.587 0.112 1 64 13 13 LYS NZ N 30.943 0.033 1 65 14 14 GLY C C 171.046 0.023 1 66 14 14 GLY CA C 44.368 0.041 1 67 14 14 GLY N N 105.373 0.063 1 68 15 15 GLU C C 172.454 0.049 1 69 15 15 GLU CA C 53.476 0.053 1 70 15 15 GLU CB C 32.788 0.122 1 71 15 15 GLU CD C 180.531 0.024 1 72 15 15 GLU CG C 33.586 0.079 1 73 15 15 GLU N N 122.176 0.083 1 74 16 16 THR C C 172.430 0.007 1 75 16 16 THR CA C 60.351 0.005 1 76 16 16 THR CB C 69.493 0.001 1 77 16 16 THR CG2 C 18.567 0.013 1 78 16 16 THR N N 114.236 0.029 1 79 18 18 THR C C 171.799 0.000 1 80 18 18 THR CA C 61.820 0.050 1 81 18 18 THR CB C 70.392 0.001 1 82 18 18 THR CG2 C 18.267 0.003 1 83 19 19 GLU C C 175.549 0.061 1 84 19 19 GLU CA C 54.456 0.129 1 85 19 19 GLU CB C 30.249 0.084 1 86 19 19 GLU CD C 181.361 0.083 1 87 19 19 GLU CG C 34.605 0.020 1 88 19 19 GLU N N 124.061 0.048 1 89 20 20 ALA C C 177.524 0.008 1 90 20 20 ALA CA C 50.959 0.056 1 91 20 20 ALA CB C 23.152 0.022 1 92 20 20 ALA N N 124.469 0.096 1 93 21 21 VAL C C 175.148 0.003 1 94 21 21 VAL CA C 63.489 0.097 1 95 21 21 VAL CB C 32.294 0.029 1 96 21 21 VAL CG1 C 21.731 0.000 2 97 22 22 ASP C C 175.166 0.090 1 98 22 22 ASP CA C 52.270 0.059 1 99 22 22 ASP CB C 42.331 0.067 1 100 22 22 ASP CG C 179.778 0.020 1 101 22 22 ASP N N 114.940 0.014 1 102 23 23 ALA C C 179.558 0.094 1 103 23 23 ALA CA C 54.509 0.123 1 104 23 23 ALA CB C 18.178 0.093 1 105 23 23 ALA N N 122.681 0.079 1 106 24 24 ALA C C 180.816 0.057 1 107 24 24 ALA CA C 54.877 0.137 1 108 24 24 ALA CB C 18.083 0.063 1 109 24 24 ALA N N 120.194 0.008 1 110 25 25 THR C C 176.129 0.000 1 111 25 25 THR CA C 67.079 0.162 1 112 25 25 THR CB C 67.808 0.000 1 113 25 25 THR CG2 C 21.711 0.013 1 114 26 26 ALA CA C 54.968 0.006 1 115 26 26 ALA CB C 17.431 0.006 1 116 26 26 ALA N N 123.330 0.000 1 117 27 27 GLU C C 177.476 0.029 1 118 27 27 GLU CA C 59.327 0.073 1 119 27 27 GLU CB C 27.876 0.032 1 120 27 27 GLU CD C 178.942 0.059 1 121 27 27 GLU CG C 33.687 0.081 1 122 27 27 GLU N N 115.873 0.037 1 123 28 28 LYS C C 179.625 0.000 1 124 28 28 LYS CA C 59.533 0.052 1 125 28 28 LYS CB C 32.346 0.168 1 126 28 28 LYS CE C 42.127 0.000 1 127 28 28 LYS CG C 26.109 0.102 1 128 28 28 LYS N N 117.963 0.037 1 129 28 28 LYS NZ N 32.714 0.000 1 130 29 29 VAL C C 179.520 0.000 1 131 29 29 VAL CA C 66.246 0.038 1 132 29 29 VAL CB C 31.804 0.021 1 133 29 29 VAL CG1 C 22.380 0.003 2 134 29 29 VAL CG2 C 20.922 0.000 2 135 30 30 PHE CA C 57.543 0.061 1 136 30 30 PHE CB C 37.639 0.078 1 137 31 31 LYS C C 180.407 0.000 1 138 31 31 LYS CA C 60.125 0.067 1 139 31 31 LYS CB C 32.156 0.027 1 140 31 31 LYS CD C 25.715 0.011 1 141 31 31 LYS CE C 41.206 0.000 1 142 31 31 LYS CG C 27.840 0.027 1 143 31 31 LYS NZ N 32.712 0.044 1 144 32 32 GLN C C 177.484 0.066 1 145 32 32 GLN CA C 59.077 0.064 1 146 32 32 GLN CB C 28.915 0.075 1 147 32 32 GLN CD C 180.133 0.055 1 148 32 32 GLN CG C 34.316 0.070 1 149 32 32 GLN N N 120.105 0.052 1 150 33 33 TYR C C 178.529 0.048 1 151 33 33 TYR CA C 61.603 0.019 1 152 33 33 TYR CB C 42.324 0.205 1 153 33 33 TYR N N 120.544 0.128 1 154 34 34 ALA C C 179.784 0.000 1 155 34 34 ALA CA C 55.944 0.021 1 156 34 34 ALA CB C 17.733 0.053 1 157 34 34 ALA N N 121.466 0.042 1 158 35 35 ASN C C 178.204 0.069 1 159 35 35 ASN CA C 57.616 0.048 1 160 35 35 ASN CB C 40.021 0.046 1 161 35 35 ASN CG C 176.918 0.063 1 162 35 35 ASN N N 117.399 0.039 1 163 36 36 ASP CA C 55.000 0.040 1 164 36 36 ASP CB C 36.993 0.066 1 165 36 36 ASP CG C 175.628 0.080 1 166 36 36 ASP N N 116.274 0.072 1 167 37 37 ASN C C 174.413 0.076 1 168 37 37 ASN CA C 53.250 0.038 1 169 37 37 ASN CB C 40.262 0.057 1 170 37 37 ASN CG C 177.476 0.094 1 171 37 37 ASN N N 114.999 0.034 1 172 38 38 GLY C C 174.102 0.039 1 173 38 38 GLY CA C 46.519 0.022 1 174 38 38 GLY N N 107.417 0.035 1 175 39 39 VAL CA C 61.877 0.066 1 176 39 39 VAL CB C 32.238 0.008 1 177 40 40 ASP C C 174.806 0.148 1 178 40 40 ASP CA C 52.172 0.014 1 179 40 40 ASP CG C 178.770 0.000 1 180 40 40 ASP N N 129.022 0.002 1 181 41 41 GLY C C 172.221 0.060 1 182 41 41 GLY CA C 45.340 0.023 1 183 41 41 GLY N N 107.583 0.164 1 184 42 42 GLU C C 176.857 0.149 1 185 42 42 GLU CA C 54.657 0.067 1 186 42 42 GLU CB C 30.307 0.018 1 187 42 42 GLU CD C 178.822 0.102 1 188 42 42 GLU CG C 33.397 0.017 1 189 42 42 GLU N N 118.931 0.067 1 190 43 43 TRP C C 178.450 0.037 1 191 43 43 TRP CA C 57.436 0.089 1 192 43 43 TRP CB C 33.279 0.048 1 193 43 43 TRP N N 125.083 0.045 1 194 44 44 THR CB C 72.141 0.000 1 195 44 44 THR CG2 C 20.920 0.000 1 196 46 46 ASP C C 175.885 0.318 1 197 46 46 ASP CA C 50.619 0.084 1 198 46 46 ASP CB C 41.685 0.046 1 199 46 46 ASP CG C 179.619 0.046 1 200 46 46 ASP N N 126.350 0.024 1 201 47 47 ASP C C 177.231 0.127 1 202 47 47 ASP CA C 54.790 0.089 1 203 47 47 ASP CB C 42.639 0.099 1 204 47 47 ASP CG C 179.272 0.095 1 205 47 47 ASP N N 122.570 0.069 1 206 48 48 ALA C C 179.056 0.000 1 207 48 48 ALA CA C 53.702 0.014 1 208 48 48 ALA CB C 19.122 0.018 1 209 48 48 ALA N N 118.061 0.075 1 210 49 49 THR C C 176.342 0.000 1 211 49 49 THR CA C 59.511 0.000 1 212 49 49 THR CB C 69.962 0.000 1 213 49 49 THR CG2 C 21.569 0.000 1 214 50 50 LYS CA C 55.419 0.053 1 215 50 50 LYS CB C 27.686 0.140 1 216 50 50 LYS CE C 43.731 0.000 1 217 50 50 LYS CG C 24.301 0.079 1 218 50 50 LYS NZ N 34.034 0.013 1 219 51 51 THR CA C 62.482 0.061 1 220 51 51 THR CB C 72.257 0.030 1 221 51 51 THR CG2 C 21.032 0.182 1 222 52 52 PHE C C 175.654 0.100 1 223 52 52 PHE CA C 56.786 0.045 1 224 52 52 PHE CB C 42.907 0.013 1 225 52 52 PHE N N 130.573 0.033 1 226 54 54 VAL C C 172.425 0.041 1 227 54 54 VAL CA C 58.089 0.070 1 228 54 54 VAL CB C 32.381 0.062 1 229 54 54 VAL CG1 C 21.709 0.012 2 230 54 54 VAL CG2 C 19.686 0.011 2 231 55 55 THR CA C 60.913 0.000 1 232 55 55 THR CB C 71.971 0.000 1 233 56 56 GLU C C 179.619 0.040 1 234 56 56 GLU CA C 57.502 0.163 1 235 56 56 GLU CB C 32.975 0.306 1 236 56 56 GLU CD C 182.813 0.079 1 237 56 56 GLU CG C 37.581 0.137 1 238 56 56 GLU N N 131.063 0.054 1 stop_ save_ save_assigned_chem_shift_list_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 13C-13C' '2D 13C-13C SPC5' '2D 15N-(13CO)-13CX' '2D 15N-(13CA)-13CX' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_3 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name GB1 _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 C C 171.177 0.000 1 2 1 1 MET CA C 54.320 0.025 1 3 1 1 MET CB C 32.393 0.116 1 4 1 1 MET CG C 30.034 0.013 1 5 2 2 GLN C C 175.136 0.099 1 6 2 2 GLN CA C 55.827 0.077 1 7 2 2 GLN CB C 30.505 0.072 1 8 2 2 GLN CD C 180.281 0.058 1 9 2 2 GLN CG C 35.400 0.074 1 10 2 2 GLN N N 125.355 0.051 1 11 3 3 TYR CA C 57.103 0.000 1 12 3 3 TYR N N 123.653 0.111 1 13 4 4 LYS CA C 54.940 0.000 1 14 4 4 LYS CB C 36.402 0.007 1 15 4 4 LYS N N 122.968 0.000 1 16 5 5 LEU CA C 52.800 0.072 1 17 5 5 LEU CB C 42.305 0.084 1 18 5 5 LEU CG C 27.271 0.000 1 19 6 6 ILE CA C 59.789 0.154 1 20 6 6 ILE CB C 37.699 0.063 1 21 6 6 ILE CG2 C 17.563 0.057 1 22 6 6 ILE N N 126.063 0.016 1 23 7 7 LEU CA C 55.049 0.298 1 24 7 7 LEU CB C 42.854 0.000 1 25 7 7 LEU CG C 27.691 0.045 1 26 8 8 ASN C C 176.055 0.212 1 27 8 8 ASN CA C 50.550 0.087 1 28 8 8 ASN CB C 38.205 0.092 1 29 8 8 ASN CG C 176.420 0.069 1 30 8 8 ASN N N 124.859 0.057 1 31 9 9 GLY CA C 44.607 0.023 1 32 9 9 GLY N N 109.594 0.029 1 33 10 10 LYS CA C 59.100 0.009 1 34 10 10 LYS CB C 32.679 0.000 1 35 10 10 LYS CG C 25.812 0.092 1 36 10 10 LYS N N 120.780 0.049 1 37 11 11 THR CA C 61.892 0.002 1 38 11 11 THR CB C 69.700 0.031 1 39 11 11 THR CG2 C 22.832 0.000 1 40 11 11 THR N N 106.574 0.032 1 41 12 12 LEU C C 173.562 0.012 1 42 12 12 LEU CA C 54.517 0.297 1 43 12 12 LEU CB C 42.898 0.184 1 44 12 12 LEU CG C 27.858 0.048 1 45 12 12 LEU N N 127.272 0.080 1 46 13 13 LYS CA C 53.263 0.040 1 47 13 13 LYS CB C 38.951 0.116 1 48 13 13 LYS CG C 26.189 0.000 1 49 13 13 LYS N N 123.051 0.009 1 50 14 14 GLY CA C 45.002 0.018 1 51 14 14 GLY N N 105.584 0.032 1 52 15 15 GLU C C 174.018 0.082 1 53 15 15 GLU CA C 53.672 0.087 1 54 15 15 GLU CB C 33.444 0.095 1 55 15 15 GLU CD C 181.268 0.096 1 56 15 15 GLU CG C 34.409 0.096 1 57 15 15 GLU N N 121.282 0.057 1 58 16 16 THR CA C 59.797 0.000 1 59 16 16 THR CG2 C 19.933 0.000 1 60 16 16 THR N N 115.851 0.089 1 61 18 18 THR CA C 61.324 0.000 1 62 18 18 THR CB C 70.824 0.000 1 63 18 18 THR CG2 C 18.604 0.000 1 64 19 19 GLU C C 175.747 0.056 1 65 19 19 GLU CA C 54.188 0.072 1 66 19 19 GLU CB C 30.211 0.102 1 67 19 19 GLU CD C 181.883 0.025 1 68 19 19 GLU CG C 35.244 0.054 1 69 19 19 GLU N N 125.090 0.059 1 70 20 20 ALA C C 177.652 0.000 1 71 20 20 ALA CA C 50.607 0.109 1 72 20 20 ALA CB C 23.680 0.059 1 73 20 20 ALA N N 125.261 0.117 1 74 21 21 VAL CA C 63.412 0.067 1 75 21 21 VAL CB C 32.077 0.000 1 76 21 21 VAL N N 116.881 0.114 1 77 22 22 ASP C C 175.050 0.071 1 78 22 22 ASP CA C 52.293 0.074 1 79 22 22 ASP CB C 42.090 0.092 1 80 22 22 ASP CG C 179.895 0.091 1 81 22 22 ASP N N 115.657 0.071 1 82 23 23 ALA CA C 54.420 0.124 1 83 23 23 ALA CB C 18.159 0.054 1 84 23 23 ALA N N 122.995 0.155 1 85 24 24 ALA C C 181.371 0.000 1 86 24 24 ALA CA C 54.583 0.120 1 87 24 24 ALA CB C 18.185 0.088 1 88 24 24 ALA N N 120.622 0.023 1 89 25 25 THR CA C 67.271 0.226 1 90 25 25 THR CB C 67.849 0.105 1 91 25 25 THR CG2 C 21.306 0.081 1 92 25 25 THR N N 117.057 0.005 1 93 26 26 ALA CA C 55.034 0.071 1 94 26 26 ALA CB C 17.561 0.079 1 95 26 26 ALA N N 123.841 0.035 1 96 27 27 GLU C C 177.807 0.065 1 97 27 27 GLU CA C 58.933 0.091 1 98 27 27 GLU CB C 29.053 0.081 1 99 27 27 GLU CD C 181.593 0.041 1 100 27 27 GLU CG C 35.393 0.082 1 101 27 27 GLU N N 116.188 0.025 1 102 28 28 LYS C C 178.998 0.000 1 103 28 28 LYS CA C 60.050 0.297 1 104 28 28 LYS CB C 32.750 0.114 1 105 28 28 LYS CG C 27.184 0.303 1 106 28 28 LYS N N 117.232 0.080 1 107 29 29 VAL CA C 66.300 0.081 1 108 29 29 VAL CB C 31.918 0.062 1 109 29 29 VAL CG1 C 22.273 0.098 2 110 29 29 VAL CG2 C 21.050 0.047 2 111 29 29 VAL N N 119.022 0.028 1 112 30 30 PHE C C 178.774 0.000 1 113 30 30 PHE CA C 57.412 0.088 1 114 30 30 PHE CB C 37.544 0.041 1 115 30 30 PHE N N 118.349 0.000 1 116 31 31 LYS CA C 60.112 0.054 1 117 31 31 LYS CB C 31.593 0.100 1 118 31 31 LYS CG C 27.335 0.000 1 119 31 31 LYS N N 120.467 0.000 1 120 32 32 GLN C C 177.660 0.107 1 121 32 32 GLN CA C 58.899 0.043 1 122 32 32 GLN CB C 28.844 0.097 1 123 32 32 GLN CD C 179.742 0.089 1 124 32 32 GLN CG C 34.036 0.079 1 125 32 32 GLN N N 121.114 0.064 1 126 33 33 TYR N N 120.717 0.086 1 127 34 34 ALA CA C 56.020 0.021 1 128 34 34 ALA CB C 18.006 0.065 1 129 35 35 ASN C C 179.445 0.046 1 130 35 35 ASN CA C 57.079 0.054 1 131 35 35 ASN CB C 39.435 0.094 1 132 35 35 ASN CG C 175.975 0.045 1 133 35 35 ASN N N 117.987 0.043 1 134 36 36 ASP C C 176.068 0.074 1 135 36 36 ASP CA C 55.816 0.096 1 136 36 36 ASP CB C 38.225 0.090 1 137 36 36 ASP CG C 177.625 0.085 1 138 36 36 ASP N N 120.940 0.028 1 139 37 37 ASN C C 174.127 0.018 1 140 37 37 ASN CA C 53.418 0.051 1 141 37 37 ASN CB C 40.191 0.085 1 142 37 37 ASN CG C 176.694 0.081 1 143 37 37 ASN N N 114.713 0.030 1 144 38 38 GLY CA C 46.846 0.041 1 145 38 38 GLY N N 108.289 0.040 1 146 39 39 VAL CA C 61.623 0.079 1 147 39 39 VAL CB C 31.784 0.124 1 148 39 39 VAL CG1 C 22.030 0.000 2 149 39 39 VAL N N 121.590 0.027 1 150 40 40 ASP C C 174.829 0.073 1 151 40 40 ASP CA C 52.404 0.096 1 152 40 40 ASP CB C 41.132 0.092 1 153 40 40 ASP CG C 180.276 0.088 1 154 40 40 ASP N N 130.758 0.070 1 155 41 41 GLY CA C 45.239 0.084 1 156 41 41 GLY N N 108.203 0.021 1 157 42 42 GLU C C 177.589 0.055 1 158 42 42 GLU CA C 54.805 0.098 1 159 42 42 GLU CB C 31.027 0.084 1 160 42 42 GLU CD C 181.160 0.093 1 161 42 42 GLU CG C 34.569 0.101 1 162 42 42 GLU N N 118.288 0.062 1 163 43 43 TRP CA C 57.475 0.142 1 164 43 43 TRP CB C 33.782 0.184 1 165 43 43 TRP N N 124.655 0.057 1 166 44 44 THR CA C 61.090 0.000 1 167 44 44 THR CB C 73.036 0.025 1 168 44 44 THR CG2 C 21.009 0.000 1 169 44 44 THR N N 109.180 0.056 1 170 45 45 TYR CA C 57.813 0.000 1 171 45 45 TYR N N 118.277 0.000 1 172 46 46 ASP C C 176.182 0.076 1 173 46 46 ASP CA C 50.575 0.063 1 174 46 46 ASP CB C 41.855 0.095 1 175 46 46 ASP CG C 180.044 0.044 1 176 46 46 ASP N N 126.191 0.056 1 177 47 47 ASP C C 177.357 0.039 1 178 47 47 ASP CA C 54.559 0.097 1 179 47 47 ASP CB C 42.963 0.085 1 180 47 47 ASP CG C 179.735 0.077 1 181 47 47 ASP N N 123.344 0.089 1 182 48 48 ALA CA C 53.834 0.057 1 183 48 48 ALA CB C 19.050 0.078 1 184 48 48 ALA N N 118.443 0.040 1 185 49 49 THR CA C 60.253 0.005 1 186 49 49 THR CB C 69.803 0.010 1 187 49 49 THR CG2 C 21.733 0.000 1 188 49 49 THR N N 104.027 0.016 1 189 50 50 LYS CA C 55.418 0.195 1 190 50 50 LYS CB C 28.050 0.061 1 191 50 50 LYS CE C 43.163 0.000 1 192 50 50 LYS CG C 24.093 0.000 1 193 50 50 LYS N N 119.696 0.076 1 194 51 51 THR CA C 62.594 0.006 1 195 51 51 THR CB C 71.755 0.000 1 196 51 51 THR CG2 C 21.314 0.000 1 197 51 51 THR N N 111.823 0.028 1 198 52 52 PHE CA C 56.781 0.104 1 199 52 52 PHE N N 130.208 0.027 1 200 53 53 THR CA C 60.397 0.092 1 201 53 53 THR N N 111.865 0.036 1 202 54 54 VAL C C 172.613 0.000 1 203 54 54 VAL CA C 58.368 0.109 1 204 54 54 VAL CB C 32.642 0.098 1 205 54 54 VAL CG1 C 21.874 0.010 2 206 54 54 VAL CG2 C 19.490 0.000 2 207 54 54 VAL N N 118.152 0.064 1 208 55 55 THR CA C 61.311 0.045 1 209 55 55 THR CB C 72.112 0.017 1 210 55 55 THR CG2 C 21.454 0.000 1 211 55 55 THR N N 123.850 0.037 1 212 56 56 GLU C C 180.126 0.056 1 213 56 56 GLU CA C 57.356 0.072 1 214 56 56 GLU CB C 33.089 0.085 1 215 56 56 GLU CD C 183.052 0.083 1 216 56 56 GLU CG C 38.498 0.087 1 217 56 56 GLU N N 131.076 0.031 1 stop_ save_ save_assigned_chem_shift_list_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 13C-13C' '2D 13C-13C SPC5' '2D 15N-(13CO)-13CX' '2D 15N-(13CA)-13CX' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_4 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name GB1 _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 C C 171.233 0.026 1 2 1 1 MET CA C 54.270 0.050 1 3 1 1 MET CB C 32.437 0.017 1 4 1 1 MET CG C 30.023 0.033 1 5 2 2 GLN C C 174.857 0.074 1 6 2 2 GLN CA C 55.756 0.073 1 7 2 2 GLN CB C 30.468 0.081 1 8 2 2 GLN CD C 180.250 0.047 1 9 2 2 GLN CG C 35.217 0.093 1 10 2 2 GLN N N 125.245 0.056 1 11 3 3 TYR N N 123.675 0.041 1 12 4 4 LYS C C 172.992 0.000 1 13 4 4 LYS CA C 54.909 0.016 1 14 4 4 LYS CB C 36.159 0.073 1 15 5 5 LEU CA C 52.880 0.091 1 16 5 5 LEU CB C 42.457 0.065 1 17 5 5 LEU CD2 C 24.988 0.000 2 18 5 5 LEU CG C 27.338 0.000 1 19 6 6 ILE C C 175.291 0.000 1 20 6 6 ILE CA C 59.816 0.089 1 21 6 6 ILE CB C 37.770 0.020 1 22 7 7 LEU CA C 54.580 0.051 1 23 7 7 LEU CB C 42.428 0.060 1 24 7 7 LEU CD1 C 25.966 0.000 2 25 7 7 LEU CD2 C 24.976 0.000 2 26 7 7 LEU CG C 27.087 0.000 1 27 8 8 ASN C C 176.184 0.046 1 28 8 8 ASN CA C 50.538 0.042 1 29 8 8 ASN CB C 38.234 0.090 1 30 8 8 ASN CG C 176.457 0.086 1 31 8 8 ASN N N 124.887 0.021 1 32 9 9 GLY CA C 44.489 0.000 1 33 9 9 GLY N N 109.579 0.021 1 34 10 10 LYS CA C 59.114 0.061 1 35 10 10 LYS CB C 32.723 0.014 1 36 10 10 LYS CG C 25.821 0.000 1 37 11 11 THR CB C 69.427 0.000 1 38 11 11 THR CG2 C 22.558 0.000 1 39 12 12 LEU CA C 54.195 0.051 1 40 12 12 LEU CB C 42.711 0.113 1 41 12 12 LEU CD1 C 26.012 0.000 2 42 12 12 LEU CD2 C 22.819 0.000 2 43 12 12 LEU CG C 27.871 0.000 1 44 13 13 LYS CA C 53.213 0.089 1 45 13 13 LYS CB C 38.908 0.008 1 46 13 13 LYS CG C 25.857 0.000 1 47 14 14 GLY CA C 44.897 0.000 1 48 15 15 GLU C C 174.017 0.029 1 49 15 15 GLU CA C 53.715 0.045 1 50 15 15 GLU CB C 33.564 0.004 1 51 15 15 GLU CD C 181.304 0.069 1 52 15 15 GLU CG C 34.238 0.118 1 53 15 15 GLU N N 121.194 0.023 1 54 16 16 THR N N 115.685 0.035 1 55 17 17 THR CB C 72.580 0.000 1 56 17 17 THR CG2 C 21.789 0.000 1 57 18 18 THR CA C 61.377 0.000 1 58 18 18 THR CB C 70.905 0.000 1 59 18 18 THR CG2 C 18.880 0.000 1 60 19 19 GLU C C 175.792 0.082 1 61 19 19 GLU CA C 54.062 0.091 1 62 19 19 GLU CB C 30.327 0.090 1 63 19 19 GLU CD C 181.974 0.038 1 64 19 19 GLU CG C 35.332 0.123 1 65 19 19 GLU N N 125.120 0.061 1 66 20 20 ALA C C 177.709 0.019 1 67 20 20 ALA CA C 50.579 0.013 1 68 20 20 ALA CB C 23.637 0.026 1 69 20 20 ALA N N 125.214 0.059 1 70 21 21 VAL C C 175.127 0.000 1 71 21 21 VAL CA C 63.371 0.050 1 72 21 21 VAL CB C 31.904 0.065 1 73 22 22 ASP C C 174.925 0.077 1 74 22 22 ASP CA C 52.273 0.037 1 75 22 22 ASP CB C 42.066 0.059 1 76 22 22 ASP CG C 179.806 0.057 1 77 22 22 ASP N N 115.611 0.025 1 78 23 23 ALA C C 179.660 0.000 1 79 23 23 ALA CA C 54.260 0.065 1 80 23 23 ALA CB C 18.140 0.023 1 81 23 23 ALA N N 122.851 0.040 1 82 24 24 ALA CA C 54.717 0.031 1 83 24 24 ALA CB C 18.160 0.003 1 84 25 25 THR CB C 67.875 0.000 1 85 25 25 THR CG2 C 21.411 0.000 1 86 26 26 ALA CA C 54.977 0.011 1 87 26 26 ALA CB C 17.477 0.036 1 88 27 27 GLU C C 177.729 0.109 1 89 27 27 GLU CA C 59.074 0.032 1 90 27 27 GLU CB C 28.954 0.093 1 91 27 27 GLU CD C 181.565 0.044 1 92 27 27 GLU CG C 35.445 0.055 1 93 27 27 GLU N N 116.210 0.035 1 94 28 28 LYS C C 179.108 0.000 1 95 28 28 LYS CA C 60.205 0.032 1 96 28 28 LYS CB C 32.711 0.081 1 97 28 28 LYS CG C 26.552 0.000 1 98 28 28 LYS N N 117.164 0.043 1 99 29 29 VAL C C 179.158 0.000 1 100 29 29 VAL CA C 66.305 0.079 1 101 29 29 VAL CB C 31.891 0.026 1 102 29 29 VAL CG1 C 22.097 0.000 2 103 29 29 VAL CG2 C 20.973 0.000 2 104 30 30 PHE C C 179.032 0.000 1 105 30 30 PHE CA C 57.459 0.075 1 106 30 30 PHE CB C 37.355 0.128 1 107 31 31 LYS CA C 59.984 0.086 1 108 31 31 LYS CB C 31.593 0.005 1 109 31 31 LYS CG C 27.358 0.000 1 110 32 32 GLN C C 177.404 0.068 1 111 32 32 GLN CA C 58.817 0.061 1 112 32 32 GLN CB C 28.865 0.076 1 113 32 32 GLN CD C 179.839 0.052 1 114 32 32 GLN CG C 34.062 0.084 1 115 32 32 GLN N N 121.196 0.023 1 116 33 33 TYR N N 120.823 0.040 1 117 34 34 ALA CA C 56.015 0.014 1 118 34 34 ALA CB C 18.000 0.035 1 119 35 35 ASN C C 179.268 0.051 1 120 35 35 ASN CA C 57.035 0.028 1 121 35 35 ASN CB C 39.274 0.090 1 122 35 35 ASN CG C 175.997 0.068 1 123 35 35 ASN N N 118.058 0.030 1 124 36 36 ASP C C 176.075 0.095 1 125 36 36 ASP CA C 55.810 0.079 1 126 36 36 ASP CB C 38.177 0.067 1 127 36 36 ASP CG C 177.687 0.022 1 128 36 36 ASP N N 120.974 0.041 1 129 37 37 ASN C C 174.126 0.050 1 130 37 37 ASN CA C 53.467 0.018 1 131 37 37 ASN CB C 40.154 0.044 1 132 37 37 ASN CG C 176.779 0.046 1 133 37 37 ASN N N 114.783 0.045 1 134 38 38 GLY CA C 46.749 0.000 1 135 38 38 GLY N N 108.420 0.019 1 136 39 39 VAL CA C 61.613 0.046 1 137 39 39 VAL CB C 31.817 0.046 1 138 40 40 ASP C C 174.878 0.022 1 139 40 40 ASP CA C 52.524 0.030 1 140 40 40 ASP CB C 41.445 0.058 1 141 40 40 ASP CG C 180.579 0.112 1 142 40 40 ASP N N 130.789 0.055 1 143 41 41 GLY CA C 45.035 0.007 1 144 41 41 GLY N N 108.199 0.016 1 145 42 42 GLU C C 177.738 0.056 1 146 42 42 GLU CA C 54.840 0.065 1 147 42 42 GLU CB C 31.118 0.073 1 148 42 42 GLU CD C 181.203 0.129 1 149 42 42 GLU CG C 35.167 0.041 1 150 42 42 GLU N N 118.494 0.028 1 151 43 43 TRP C C 177.302 0.000 1 152 43 43 TRP CA C 57.400 0.008 1 153 43 43 TRP CB C 33.649 0.128 1 154 43 43 TRP N N 124.765 0.031 1 155 44 44 THR CA C 60.985 0.000 1 156 44 44 THR CB C 73.085 0.000 1 157 44 44 THR CG2 C 21.078 0.025 1 158 45 45 TYR CA C 57.817 0.000 1 159 46 46 ASP C C 176.139 0.099 1 160 46 46 ASP CA C 50.745 0.058 1 161 46 46 ASP CB C 42.334 0.077 1 162 46 46 ASP CG C 180.100 0.087 1 163 46 46 ASP N N 126.211 0.025 1 164 47 47 ASP C C 177.311 0.057 1 165 47 47 ASP CA C 54.644 0.050 1 166 47 47 ASP CB C 42.926 0.093 1 167 47 47 ASP CG C 179.703 0.056 1 168 47 47 ASP N N 123.195 0.055 1 169 48 48 ALA CA C 53.886 0.019 1 170 48 48 ALA CB C 18.973 0.018 1 171 48 48 ALA N N 118.591 0.041 1 172 49 49 THR CB C 69.911 0.000 1 173 49 49 THR CG2 C 21.601 0.000 1 174 50 50 LYS CA C 55.333 0.105 1 175 50 50 LYS CB C 27.912 0.038 1 176 50 50 LYS CG C 24.171 0.000 1 177 51 51 THR CB C 71.751 0.000 1 178 51 51 THR CG2 C 21.291 0.000 1 179 54 54 VAL C C 172.527 0.000 1 180 54 54 VAL CA C 58.441 0.015 1 181 54 54 VAL CB C 32.614 0.031 1 182 54 54 VAL CG1 C 21.816 0.000 2 183 54 54 VAL CG2 C 19.688 0.000 2 184 56 56 GLU C C 180.447 0.014 1 185 56 56 GLU CA C 57.473 0.056 1 186 56 56 GLU CB C 33.094 0.039 1 187 56 56 GLU CD C 183.098 0.037 1 188 56 56 GLU CG C 38.628 0.094 1 189 56 56 GLU N N 131.054 0.016 1 stop_ save_ save_assigned_chem_shift_list_5 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 13C-13C' '2D 13C-13C SPC5' '2D 15N-(13CO)-13CX' '2D 15N-(13CA)-13CX' '2D 13C-(15N-13CO)-13CX' '3D 15N-13CA-13CX' '3D 13CA-15N-(13CO)-13CX' '3D 15N-13CO-13CX' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_5 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name GB1 _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 C C 171.269 0.085 1 2 1 1 MET CA C 54.346 0.019 1 3 1 1 MET CB C 32.452 0.021 1 4 1 1 MET CG C 30.221 0.027 1 5 1 1 MET N N 40.32 0.008 1 6 2 2 GLN C C 175.078 0.087 1 7 2 2 GLN CA C 55.841 0.086 1 8 2 2 GLN CB C 30.489 0.072 1 9 2 2 GLN CD C 180.335 0.099 1 10 2 2 GLN CG C 35.324 0.102 1 11 2 2 GLN N N 125.301 0.043 1 12 2 2 GLN NE2 N 113.156 0.065 1 13 3 3 TYR C C 175.097 0.088 1 14 3 3 TYR CA C 57.067 0.076 1 15 3 3 TYR N N 123.654 0.064 1 16 4 4 LYS C C 173.497 0.000 1 17 4 4 LYS CA C 54.880 0.058 1 18 4 4 LYS CB C 36.234 0.085 1 19 4 4 LYS CD C 29.015 0.050 1 20 4 4 LYS CE C 42.291 0.000 1 21 4 4 LYS CG C 25.588 0.044 1 22 4 4 LYS N N 122.526 0.079 1 23 4 4 LYS NZ N 33.24 0.014 1 24 5 5 LEU C C 174.876 0.041 1 25 5 5 LEU CA C 52.971 0.053 1 26 5 5 LEU CB C 42.442 0.048 1 27 5 5 LEU CD1 C 25.840 0.000 2 28 5 5 LEU CD2 C 25.062 0.000 2 29 5 5 LEU CG C 27.359 0.000 1 30 5 5 LEU N N 126.465 0.024 1 31 6 6 ILE C C 175.186 0.000 1 32 6 6 ILE CA C 60.067 0.054 1 33 6 6 ILE CB C 37.843 0.055 1 34 6 6 ILE CD1 C 12.696 0.000 1 35 6 6 ILE CG1 C 27.471 0.000 1 36 6 6 ILE CG2 C 17.699 0.000 1 37 6 6 ILE N N 126.219 0.014 1 38 7 7 LEU C C 175.067 0.085 1 39 7 7 LEU CA C 54.605 0.055 1 40 7 7 LEU CB C 42.999 0.060 1 41 7 7 LEU CD1 C 27.117 0.000 2 42 7 7 LEU CD2 C 25.169 0.000 2 43 7 7 LEU N N 127.106 0.115 1 44 8 8 ASN C C 176.447 0.117 1 45 8 8 ASN CA C 50.677 0.075 1 46 8 8 ASN CB C 38.331 0.074 1 47 8 8 ASN CG C 176.645 0.068 1 48 8 8 ASN N N 125.055 0.088 1 49 8 8 ASN ND2 N 110.690 0.038 1 50 9 9 GLY C C 173.314 0.051 1 51 9 9 GLY CA C 44.551 0.059 1 52 9 9 GLY N N 109.527 0.063 1 53 10 10 LYS C C 179.261 0.063 1 54 10 10 LYS CA C 59.176 0.117 1 55 10 10 LYS CB C 32.818 0.010 1 56 10 10 LYS CE C 43.296 1.433 1 57 10 10 LYS CG C 25.799 0.015 1 58 10 10 LYS NZ N 33.45 0.055 1 59 10 10 LYS N N 120.845 0.055 1 60 11 11 THR C C 173.377 0.020 1 61 11 11 THR CA C 61.954 0.043 1 62 11 11 THR CB C 69.498 0.073 1 63 11 11 THR CG2 C 22.695 0.047 1 64 11 11 THR N N 106.485 0.182 1 65 12 12 LEU C C 173.895 0.009 1 66 12 12 LEU CA C 54.458 0.077 1 67 12 12 LEU CB C 43.260 0.065 1 68 12 12 LEU CD1 C 26.119 0.032 2 69 12 12 LEU CD2 C 23.084 0.023 2 70 12 12 LEU CG C 27.946 0.011 1 71 12 12 LEU N N 127.476 0.113 1 72 13 13 LYS C C 175.831 0.043 1 73 13 13 LYS CA C 53.389 0.039 1 74 13 13 LYS CB C 38.905 0.023 1 75 13 13 LYS CD C 29.777 0.000 1 76 13 13 LYS CE C 42.924 0.000 1 77 13 13 LYS CG C 26.151 0.011 1 78 13 13 LYS N N 123.080 0.036 1 79 13 13 LYS NZ N 31.54 0.036 1 80 14 14 GLY C C 171.434 0.113 1 81 14 14 GLY CA C 44.962 0.071 1 82 14 14 GLY N N 105.508 0.053 1 83 15 15 GLU C C 174.041 0.078 1 84 15 15 GLU CA C 53.884 0.084 1 85 15 15 GLU CB C 33.761 0.088 1 86 15 15 GLU CD C 181.479 0.071 1 87 15 15 GLU CG C 34.834 0.086 1 88 15 15 GLU N N 121.191 0.066 1 89 16 16 THR C C 172.175 0.049 1 90 16 16 THR CA C 60.092 0.059 1 91 16 16 THR CB C 70.459 0.032 1 92 16 16 THR CG2 C 20.123 0.014 1 93 16 16 THR N N 115.486 0.073 1 94 17 17 THR C C 174.180 0.044 1 95 17 17 THR CA C 60.200 0.137 1 96 17 17 THR CG2 C 20.137 0.000 1 97 17 17 THR N N 115.692 0.228 1 98 18 18 THR C C 171.390 0.092 1 99 18 18 THR CA C 61.422 0.060 1 100 18 18 THR CB C 70.779 0.003 1 101 18 18 THR CG2 C 18.907 0.022 1 102 18 18 THR N N 115.932 0.040 1 103 19 19 GLU C C 175.927 0.040 1 104 19 19 GLU CA C 54.288 0.055 1 105 19 19 GLU CB C 30.583 0.079 1 106 19 19 GLU CD C 182.239 0.092 1 107 19 19 GLU CG C 35.548 0.053 1 108 19 19 GLU N N 125.198 0.057 1 109 20 20 ALA C C 177.780 0.043 1 110 20 20 ALA CA C 50.691 0.038 1 111 20 20 ALA CB C 23.660 0.006 1 112 20 20 ALA N N 125.436 0.091 1 113 21 21 VAL C C 174.983 0.076 1 114 21 21 VAL CA C 63.504 0.086 1 115 21 21 VAL CB C 31.924 0.073 1 116 21 21 VAL CG2 C 20.927 0.011 2 117 21 21 VAL N N 116.501 0.020 1 118 22 22 ASP C C 175.085 0.057 1 119 22 22 ASP CA C 52.486 0.058 1 120 22 22 ASP CB C 42.237 0.049 1 121 22 22 ASP CG C 179.871 0.065 1 122 22 22 ASP N N 115.526 0.047 1 123 23 23 ALA C C 179.812 0.023 1 124 23 23 ALA CA C 54.437 0.081 1 125 23 23 ALA CB C 18.283 0.014 1 126 23 23 ALA N N 122.747 0.053 1 127 24 24 ALA C C 181.541 0.061 1 128 24 24 ALA CA C 54.599 0.136 1 129 24 24 ALA CB C 18.256 0.013 1 130 24 24 ALA N N 120.654 0.055 1 131 25 25 THR C C 176.016 0.031 1 132 25 25 THR CA C 67.255 0.178 1 133 25 25 THR CB C 67.820 0.051 1 134 25 25 THR CG2 C 21.444 0.012 1 135 25 25 THR N N 117.077 0.055 1 136 26 26 ALA CA C 55.067 0.019 1 137 26 26 ALA CB C 17.552 0.010 1 138 26 26 ALA N N 123.943 0.013 1 139 27 27 GLU C C 177.859 0.065 1 140 27 27 GLU CA C 59.086 0.055 1 141 27 27 GLU CB C 29.025 0.042 1 142 27 27 GLU CD C 181.688 0.086 1 143 27 27 GLU CG C 35.502 0.035 1 144 27 27 GLU N N 116.280 0.045 1 145 28 28 LYS C C 179.275 0.091 1 146 28 28 LYS CA C 60.265 0.066 1 147 28 28 LYS CB C 32.826 0.033 1 148 28 28 LYS CD C 30.137 0.013 1 149 28 28 LYS CE C 42.234 0.000 1 150 28 28 LYS CG C 26.541 0.014 1 151 28 28 LYS N N 117.292 0.037 1 152 28 28 LYS NZ N 32.83 0.037 1 153 29 29 VAL C C 179.157 0.059 1 154 29 29 VAL CA C 66.298 0.047 1 155 29 29 VAL CB C 31.980 0.047 1 156 29 29 VAL CG1 C 22.256 0.000 2 157 29 29 VAL CG2 C 21.016 0.000 2 158 29 29 VAL N N 119.244 0.015 1 159 30 30 PHE C C 179.173 0.145 1 160 30 30 PHE CA C 57.531 0.091 1 161 30 30 PHE CB C 37.459 0.105 1 162 30 30 PHE CD1 C 132.326 0.000 3 163 30 30 PHE N N 118.557 0.152 1 164 31 31 LYS C C 179.814 0.066 1 165 31 31 LYS CA C 60.099 0.048 1 166 31 31 LYS CB C 31.680 0.023 1 167 31 31 LYS CD C 29.370 0.040 1 168 31 31 LYS CE C 41.206 0.000 1 169 31 31 LYS CG C 27.300 0.015 1 170 31 31 LYS N N 120.674 0.037 1 171 31 31 LYS NZ N 32.26 0.037 1 172 32 32 GLN C C 177.572 0.071 1 173 32 32 GLN CA C 58.851 0.084 1 174 32 32 GLN CB C 28.940 0.041 1 175 32 32 GLN CD C 179.929 0.075 1 176 32 32 GLN CG C 34.145 0.055 1 177 32 32 GLN N N 121.156 0.092 1 178 32 32 GLN NE2 N 115.853 0.078 1 179 33 33 TYR C C 178.754 0.066 1 180 33 33 TYR CA C 61.660 0.120 1 181 33 33 TYR CB C 36.728 0.074 1 182 33 33 TYR CD1 C 132.680 0.000 3 183 33 33 TYR N N 121.016 0.302 1 184 34 34 ALA C C 179.621 0.087 1 185 34 34 ALA CA C 56.090 0.041 1 186 34 34 ALA CB C 18.074 0.046 1 187 34 34 ALA N N 122.608 0.047 1 188 35 35 ASN C C 179.683 0.088 1 189 35 35 ASN CA C 57.006 0.079 1 190 35 35 ASN CB C 39.321 0.050 1 191 35 35 ASN CG C 176.075 0.062 1 192 35 35 ASN N N 118.168 0.021 1 193 35 35 ASN ND2 N 113.343 0.024 1 194 36 36 ASP C C 176.171 0.069 1 195 36 36 ASP CA C 55.937 0.051 1 196 36 36 ASP CB C 38.321 0.040 1 197 36 36 ASP CG C 177.767 0.053 1 198 36 36 ASP N N 121.097 0.102 1 199 37 37 ASN C C 174.268 0.074 1 200 37 37 ASN CA C 53.535 0.038 1 201 37 37 ASN CB C 40.328 0.075 1 202 37 37 ASN CG C 176.824 0.076 1 203 37 37 ASN N N 114.861 0.051 1 204 37 37 ASN ND2 N 114.399 0.063 1 205 38 38 GLY C C 174.015 0.066 1 206 38 38 GLY CA C 46.847 0.116 1 207 38 38 GLY N N 108.442 0.039 1 208 39 39 VAL C C 175.225 0.179 1 209 39 39 VAL CA C 61.727 0.057 1 210 39 39 VAL CB C 31.948 0.055 1 211 39 39 VAL CG1 C 21.997 0.054 2 212 39 39 VAL N N 121.661 0.029 1 213 40 40 ASP C C 174.997 0.083 1 214 40 40 ASP CA C 52.733 0.226 1 215 40 40 ASP CB C 41.566 0.048 1 216 40 40 ASP CG C 180.627 0.064 1 217 40 40 ASP N N 130.938 0.071 1 218 41 41 GLY C C 172.840 0.008 1 219 41 41 GLY CA C 45.095 0.095 1 220 41 41 GLY N N 108.134 0.061 1 221 42 42 GLU C C 177.926 0.072 1 222 42 42 GLU CA C 55.011 0.070 1 223 42 42 GLU CB C 31.256 0.060 1 224 42 42 GLU CD C 181.315 0.078 1 225 42 42 GLU CG C 35.470 0.081 1 226 42 42 GLU N N 118.753 0.009 1 227 43 43 TRP C C 177.521 0.010 1 228 43 43 TRP CA C 57.474 0.067 1 229 43 43 TRP CB C 33.892 0.056 1 230 43 43 TRP N N 124.909 0.044 1 231 44 44 THR C C 173.979 0.000 1 232 44 44 THR CA C 60.974 0.042 1 233 44 44 THR CB C 73.048 0.029 1 234 44 44 THR CG2 C 21.031 0.021 1 235 44 44 THR N N 109.266 0.008 1 236 45 45 TYR C C 171.892 0.066 1 237 45 45 TYR CA C 57.895 0.052 1 238 45 45 TYR CB C 43.086 0.228 1 239 45 45 TYR N N 118.680 0.113 1 240 46 46 ASP C C 176.195 0.087 1 241 46 46 ASP CA C 50.843 0.070 1 242 46 46 ASP CB C 42.301 0.133 1 243 46 46 ASP CG C 180.122 0.089 1 244 46 46 ASP N N 126.332 0.059 1 245 47 47 ASP C C 177.390 0.066 1 246 47 47 ASP CA C 54.705 0.108 1 247 47 47 ASP CB C 43.022 0.043 1 248 47 47 ASP CG C 179.772 0.032 1 249 47 47 ASP N N 123.325 0.068 1 250 48 48 ALA C C 179.693 0.089 1 251 48 48 ALA CA C 54.042 0.059 1 252 48 48 ALA CB C 19.035 0.014 1 253 48 48 ALA N N 118.830 0.055 1 254 49 49 THR C C 175.849 0.060 1 255 49 49 THR CA C 60.252 0.029 1 256 49 49 THR CB C 69.877 0.029 1 257 49 49 THR CG2 C 21.619 0.010 1 258 49 49 THR N N 104.029 0.099 1 259 50 50 LYS C C 175.484 0.090 1 260 50 50 LYS CA C 55.536 0.051 1 261 50 50 LYS CB C 28.121 0.094 1 262 50 50 LYS CE C 43.291 0.038 1 263 50 50 LYS CG C 24.360 0.043 1 264 50 50 LYS N N 119.870 0.035 1 265 50 50 LYS NZ N 34.12 0.035 1 266 51 51 THR C C 174.479 0.032 1 267 51 51 THR CA C 62.508 0.055 1 268 51 51 THR CB C 71.648 0.033 1 269 51 51 THR CG2 C 21.381 0.089 1 270 51 51 THR N N 111.947 0.044 1 271 52 52 PHE C C 175.700 0.082 1 272 52 52 PHE CA C 56.573 0.043 1 273 52 52 PHE CB C 42.714 0.067 1 274 52 52 PHE N N 130.299 0.047 1 275 53 53 THR C C 172.268 0.084 1 276 53 53 THR CA C 60.221 0.082 1 277 53 53 THR CB C 71.900 0.214 1 278 53 53 THR CG2 C 21.118 0.055 1 279 53 53 THR N N 112.055 0.055 1 280 54 54 VAL C C 172.716 0.127 1 281 54 54 VAL CA C 58.437 0.076 1 282 54 54 VAL CB C 32.718 0.070 1 283 54 54 VAL CG1 C 21.834 0.001 2 284 54 54 VAL CG2 C 19.716 0.018 2 285 54 54 VAL N N 118.355 0.068 1 286 55 55 THR C C 174.331 0.049 1 287 55 55 THR CA C 61.253 0.114 1 288 55 55 THR CB C 71.987 0.087 1 289 55 55 THR CG2 C 21.480 0.050 1 290 55 55 THR N N 123.998 0.045 1 291 56 56 GLU C C 180.478 0.138 1 292 56 56 GLU CA C 57.576 0.079 1 293 56 56 GLU CB C 33.215 0.017 1 294 56 56 GLU CD C 183.197 0.024 1 295 56 56 GLU CG C 38.688 0.054 1 296 56 56 GLU N N 131.198 0.098 1 stop_ save_