data_16050 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Ca-S100A1 interacting with TRTK12 ; _BMRB_accession_number 16050 _BMRB_flat_file_name bmr16050.str _Entry_type original _Submission_date 2008-12-02 _Accession_date 2008-12-02 _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 Wright Nathan T. . 2 Varney Kristen M. . 3 Cannon Brian R. . 4 Morgan Michael . . 5 Weber David J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 546 "13C chemical shifts" 369 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-27 update BMRB 'edit entity/assembly name' 2009-05-21 update BMRB 'complete entry citation' 2009-04-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of S100A1 bound to the CapZ peptide (TRTK12)' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19452629 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wright Nathan T. . 2 Cannon Brian R. . 3 Wilder P. T. . 4 Morgan Michael T. . 5 Varney Kristen M. . 6 Zimmer D. B. . 7 Weber David J. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of Molecular Biology' _Journal_volume 386 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1265 _Page_last 1277 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ca-S100A1 and TRTK12' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1_1 $entity_1 entity_1_2 $entity_1 entity_2_1 $entity_2 entity_2_2 $entity_2 'CALCIUM ION_1' $CA 'CALCIUM ION_2' $CA 'CALCIUM ION_3' $CA 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100A1 _Molecular_mass 10439.711 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; GSELETAMETLINVFHAHSG KEGDKYKLSKKELKDLLQTE LSSFLDVQKDADAVDKIMKE LDENGDGEVDFQEFVVLVAA LTVACNNFFWENS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLU 4 LEU 5 GLU 6 THR 7 ALA 8 MET 9 GLU 10 THR 11 LEU 12 ILE 13 ASN 14 VAL 15 PHE 16 HIS 17 ALA 18 HIS 19 SER 20 GLY 21 LYS 22 GLU 23 GLY 24 ASP 25 LYS 26 TYR 27 LYS 28 LEU 29 SER 30 LYS 31 LYS 32 GLU 33 LEU 34 LYS 35 ASP 36 LEU 37 LEU 38 GLN 39 THR 40 GLU 41 LEU 42 SER 43 SER 44 PHE 45 LEU 46 ASP 47 VAL 48 GLN 49 LYS 50 ASP 51 ALA 52 ASP 53 ALA 54 VAL 55 ASP 56 LYS 57 ILE 58 MET 59 LYS 60 GLU 61 LEU 62 ASP 63 GLU 64 ASN 65 GLY 66 ASP 67 GLY 68 GLU 69 VAL 70 ASP 71 PHE 72 GLN 73 GLU 74 PHE 75 VAL 76 VAL 77 LEU 78 VAL 79 ALA 80 ALA 81 LEU 82 THR 83 VAL 84 ALA 85 CYS 86 ASN 87 ASN 88 PHE 89 PHE 90 TRP 91 GLU 92 ASN 93 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 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 15296 S100A1-RyR 100.00 94 100.00 100.00 1.84e-58 BMRB 4285 S100A 100.00 94 100.00 100.00 1.84e-58 PDB 1K2H "Three-Dimensional Solution Structure Of Apo-S100a1." 100.00 93 100.00 100.00 1.91e-58 PDB 1ZFS "Solution Structure Of S100a1 Bound To Calcium" 100.00 93 100.00 100.00 1.91e-58 PDB 2K2F "Solution Structure Of Ca2+-S100a1-Ryrp12" 100.00 93 100.00 100.00 1.91e-58 PDB 2KBM "Ca-S100a1 Interacting With Trtk12" 100.00 93 100.00 100.00 1.91e-58 GB AAB20539 "S100 alpha, partial [Rattus sp.]" 90.32 84 97.62 100.00 7.73e-51 GB AAB53657 "S100A1 protein [Rattus norvegicus]" 100.00 94 100.00 100.00 1.84e-58 GB EDM00555 "rCG62688, isoform CRA_b [Rattus norvegicus]" 100.00 94 100.00 100.00 1.84e-58 REF NP_001007637 "protein S100-A1 [Rattus norvegicus]" 100.00 94 100.00 100.00 1.84e-58 REF XP_006232665 "PREDICTED: protein S100-A1 isoform X1 [Rattus norvegicus]" 100.00 94 100.00 100.00 1.84e-58 SP P35467 "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" 100.00 94 100.00 100.00 1.84e-58 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TRTK12 _Molecular_mass 1477.742 _Mol_thiol_state 'all free' _Details . _Residue_count 12 _Mol_residue_sequence TRTKIDWNKILS loop_ _Residue_seq_code _Residue_label 1 THR 2 ARG 3 THR 4 LYS 5 ILE 6 ASP 7 TRP 8 ASN 9 LYS 10 ILE 11 LEU 12 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 18:14:40 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA N 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Rat 10116 Eukaryota Metazoa Rattus norvegicus $entity_2 Rat 10116 Eukaryota Metazoa Rattus norvegicus 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 $entity_1 'recombinant technology' . Escherichia coli . pet21a $entity_2 'recombinant technology' . Escherichia coli . pet21a 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 D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' 'CALCIUM ION' 10 mM 'natural abundance' DTT 10 mM 'natural abundance' TRIS 10 mM 'natural abundance' 'sodium chloride' 25 mM 'natural abundance' $entity_1 500 uM '[U-100% 13C; U-100% 15N]' $entity_2 1500 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'with cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'with cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_IPAP-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name IPAP-HSQC _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 7.2 . pH pressure 1 . atm temperature 310 . 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 TSP C 13 'methyl protons' ppm 0 external indirect . . . 0.25144953 TSP H 1 'methyl protons' ppm 0 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.00 TSP N 15 'methyl protons' ppm 0 external indirect . . . 0.10132905 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNHA' 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 entity_1_1 _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 GLY H H 8.496 0.02 1 2 1 1 GLY C C 174.29 0.1 1 3 1 1 GLY CA C 44.99 0.1 1 4 1 1 GLY N N 111.29 0.1 1 5 2 2 SER H H 9 0.02 1 6 2 2 SER HA H 4.69 0.02 1 7 2 2 SER HB2 H 4.06 0.02 2 8 2 2 SER HB3 H 4.06 0.02 2 9 2 2 SER C C 176.17 0.1 1 10 2 2 SER CA C 57.34 0.1 1 11 2 2 SER CB C 65.55 0.1 1 12 2 2 SER N N 119.33 0.1 1 13 3 3 GLU H H 9.35 0.02 1 14 3 3 GLU HA H 4.06 0.02 1 15 3 3 GLU HB2 H 2.02 0.02 2 16 3 3 GLU HB3 H 2.02 0.02 2 17 3 3 GLU C C 180.15 0.1 1 18 3 3 GLU CA C 60.28 0.1 1 19 3 3 GLU CB C 29.23 0.1 1 20 3 3 GLU CG C 37.14 0.1 1 21 3 3 GLU N N 125.35 0.1 1 22 4 4 LEU H H 9.06 0.02 1 23 4 4 LEU HA H 4.08 0.02 1 24 4 4 LEU HB2 H 1.89 0.02 2 25 4 4 LEU HB3 H 1.89 0.02 2 26 4 4 LEU HD1 H 0.96 0.02 2 27 4 4 LEU HD2 H 0.8 0.02 2 28 4 4 LEU HG H 1.71 0.02 1 29 4 4 LEU C C 177.89 0.1 1 30 4 4 LEU CA C 58.09 0.1 1 31 4 4 LEU CB C 42.12 0.1 1 32 4 4 LEU CD1 C 25.42 0.1 2 33 4 4 LEU CD2 C 24.37 0.1 2 34 4 4 LEU CG C 27.06 0.1 1 35 4 4 LEU N N 121.09 0.1 1 36 5 5 GLU H H 8.34 0.02 1 37 5 5 GLU HA H 4.05 0.02 1 38 5 5 GLU HB2 H 2 0.02 2 39 5 5 GLU HB3 H 2 0.02 2 40 5 5 GLU HG2 H 2.68 0.02 2 41 5 5 GLU HG3 H 2.68 0.02 2 42 5 5 GLU C C 177.03 0.1 1 43 5 5 GLU CA C 59.84 0.1 1 44 5 5 GLU CB C 28.94 0.1 1 45 5 5 GLU CG C 36.27 0.1 1 46 5 5 GLU N N 119.78 0.1 1 47 6 6 THR H H 8.37 0.02 1 48 6 6 THR HA H 4.31 0.02 1 49 6 6 THR HB H 4.61 0.02 1 50 6 6 THR HG2 H 1.21 0.02 1 51 6 6 THR C C 177.34 0.1 1 52 6 6 THR CA C 66.63 0.1 1 53 6 6 THR CB C 68.65 0.1 1 54 6 6 THR CG2 C 21.79 0.1 1 55 6 6 THR N N 116.94 0.1 1 56 7 7 ALA H H 8.27 0.02 1 57 7 7 ALA HA H 4.19 0.02 1 58 7 7 ALA HB H 1.6 0.02 1 59 7 7 ALA C C 179.76 0.1 1 60 7 7 ALA CA C 55.88 0.1 1 61 7 7 ALA CB C 17.72 0.1 1 62 7 7 ALA N N 127.4 0.1 1 63 8 8 MET H H 8.11 0.02 1 64 8 8 MET HA H 4.02 0.02 1 65 8 8 MET HB2 H 2.8 0.02 2 66 8 8 MET HB3 H 2.8 0.02 2 67 8 8 MET HE H 2 0.02 1 68 8 8 MET HG2 H 2.74 0.02 2 69 8 8 MET HG3 H 2.74 0.02 2 70 8 8 MET C C 178.51 0.1 1 71 8 8 MET CA C 60.58 0.1 1 72 8 8 MET CB C 33.63 0.1 1 73 8 8 MET CE C 17.69 0.1 1 74 8 8 MET CG C 31.63 0.1 1 75 8 8 MET N N 117.52 0.1 1 76 9 9 GLU H H 8.21 0.02 1 77 9 9 GLU HA H 3.83 0.02 1 78 9 9 GLU HB2 H 2.18 0.02 2 79 9 9 GLU HB3 H 2.18 0.02 2 80 9 9 GLU HG2 H 2.39 0.02 2 81 9 9 GLU HG3 H 2.39 0.02 2 82 9 9 GLU C C 179.14 0.1 1 83 9 9 GLU CA C 59.69 0.1 1 84 9 9 GLU CB C 29.53 0.1 1 85 9 9 GLU CG C 37.14 0.1 1 86 9 9 GLU N N 118.56 0.1 1 87 10 10 THR H H 8.49 0.02 1 88 10 10 THR HA H 4 0.02 1 89 10 10 THR HB H 4.61 0.02 1 90 10 10 THR HG2 H 1.18 0.02 1 91 10 10 THR C C 176.01 0.1 1 92 10 10 THR CA C 67.11 0.1 1 93 10 10 THR CB C 67.77 0.1 1 94 10 10 THR CG2 C 22.38 0.1 1 95 10 10 THR N N 118.31 0.1 1 96 11 11 LEU H H 7.92 0.02 1 97 11 11 LEU HA H 3.93 0.02 1 98 11 11 LEU HB2 H 2.18 0.02 2 99 11 11 LEU HB3 H 2.46 0.02 2 100 11 11 LEU HD1 H 0.8 0.02 2 101 11 11 LEU HD2 H 0.77 0.02 2 102 11 11 LEU HG H 1.21 0.02 1 103 11 11 LEU C C 178.82 0.1 1 104 11 11 LEU CA C 59.69 0.1 1 105 11 11 LEU CB C 41.92 0.1 1 106 11 11 LEU CD1 C 24.25 0.1 2 107 11 11 LEU CD2 C 24 0.1 2 108 11 11 LEU CG C 27 0.1 1 109 11 11 LEU N N 121.15 0.1 1 110 12 12 ILE H H 7.44 0.02 1 111 12 12 ILE HA H 3.64 0.02 1 112 12 12 ILE HB H 1.83 0.02 1 113 12 12 ILE HD1 H 0.52 0.02 1 114 12 12 ILE HG12 H 1.46 0.02 2 115 12 12 ILE HG13 H 1.46 0.02 2 116 12 12 ILE HG2 H 0.8 0.02 1 117 12 12 ILE C C 179.53 0.1 1 118 12 12 ILE CA C 63.74 0.1 1 119 12 12 ILE CB C 38.8 0.1 1 120 12 12 ILE CD1 C 13.82 0.1 1 121 12 12 ILE CG1 C 33.16 0.1 1 122 12 12 ILE CG2 C 17.34 0.1 1 123 12 12 ILE N N 118.01 0.1 1 124 13 13 ASN H H 8.93 0.02 1 125 13 13 ASN HA H 4.52 0.02 1 126 13 13 ASN HB2 H 2.88 0.02 2 127 13 13 ASN HB3 H 2.88 0.02 2 128 13 13 ASN C C 179.45 0.1 1 129 13 13 ASN CA C 56.47 0.1 1 130 13 13 ASN CB C 37.93 0.1 1 131 13 13 ASN N N 121.82 0.1 1 132 14 14 VAL H H 9.18 0.02 1 133 14 14 VAL HA H 3.83 0.02 1 134 14 14 VAL HB H 2.2 0.02 1 135 14 14 VAL HG1 H 1.21 0.02 2 136 14 14 VAL HG2 H 1.11 0.02 2 137 14 14 VAL CA C 65.84 0.1 1 138 14 14 VAL CB C 31.29 0.1 1 139 14 14 VAL CG1 C 23.2 0.1 2 140 14 14 VAL CG2 C 21.44 0.1 2 141 14 14 VAL N N 122.04 0.1 1 142 15 15 PHE H H 7.59 0.02 1 143 15 15 PHE HA H 3.36 0.02 1 144 15 15 PHE HB2 H 2.93 0.02 2 145 15 15 PHE HB3 H 2.93 0.02 2 146 15 15 PHE C C 177.89 0.1 1 147 15 15 PHE CA C 62.03 0.1 1 148 15 15 PHE CB C 38.9 0.1 1 149 15 15 PHE N N 118.29 0.1 1 150 16 16 HIS H H 7.79 0.02 1 151 16 16 HIS HA H 4.89 0.02 1 152 16 16 HIS HB2 H 2.88 0.02 2 153 16 16 HIS HB3 H 2.88 0.02 2 154 16 16 HIS C C 177.81 0.1 1 155 16 16 HIS CA C 59.1 0.1 1 156 16 16 HIS CB C 28.06 0.1 1 157 16 16 HIS N N 118.29 0.1 1 158 17 17 ALA H H 8.04 0.02 1 159 17 17 ALA HA H 4.05 0.02 1 160 17 17 ALA HB H 1.24 0.02 1 161 17 17 ALA C C 179.6 0.1 1 162 17 17 ALA CA C 54 0.1 1 163 17 17 ALA CB C 17.52 0.1 1 164 17 17 ALA N N 124.41 0.1 1 165 18 18 HIS H H 7 0.02 1 166 18 18 HIS HA H 4.33 0.02 1 167 18 18 HIS HB2 H 2.39 0.02 2 168 18 18 HIS HB3 H 2.8 0.02 2 169 18 18 HIS C C 176.32 0.1 1 170 18 18 HIS CA C 57.35 0.1 1 171 18 18 HIS CB C 32.92 0.1 1 172 18 18 HIS N N 115.16 0.1 1 173 19 19 SER H H 8.38 0.02 1 174 19 19 SER HA H 3.64 0.02 1 175 19 19 SER HB2 H 2.99 0.02 2 176 19 19 SER HB3 H 2.99 0.02 2 177 19 19 SER C C 177.34 0.1 1 178 19 19 SER CA C 60.16 0.1 1 179 19 19 SER CB C 61 0.1 1 180 19 19 SER N N 114.38 0.1 1 181 20 20 GLY H H 7.6 0.02 1 182 20 20 GLY HA2 H 3.68 0.02 2 183 20 20 GLY HA3 H 4 0.02 2 184 20 20 GLY C C 174.14 0.1 1 185 20 20 GLY CA C 47 0.1 1 186 20 20 GLY N N 112.55 0.1 1 187 21 21 LYS H H 7.23 0.02 1 188 21 21 LYS HA H 3.86 0.02 1 189 21 21 LYS HB2 H 2.08 0.02 2 190 21 21 LYS HB3 H 2.08 0.02 2 191 21 21 LYS HD2 H 1.43 0.02 2 192 21 21 LYS HD3 H 1.43 0.02 2 193 21 21 LYS HE2 H 2.9 0.02 2 194 21 21 LYS HE3 H 2.9 0.02 2 195 21 21 LYS HG2 H 1.77 0.02 2 196 21 21 LYS HG3 H 1.77 0.02 2 197 21 21 LYS C C 177.73 0.1 1 198 21 21 LYS CA C 59.11 0.1 1 199 21 21 LYS CB C 32.46 0.1 1 200 21 21 LYS CD C 25.89 0.1 1 201 21 21 LYS CE C 41.48 0.1 1 202 21 21 LYS CG C 24.41 0.1 1 203 21 21 LYS N N 123.24 0.1 1 204 22 22 GLU H H 9.35 0.02 1 205 22 22 GLU HA H 4.61 0.02 1 206 22 22 GLU HB2 H 1.74 0.02 2 207 22 22 GLU HB3 H 1.74 0.02 2 208 22 22 GLU HG2 H 2.02 0.02 2 209 22 22 GLU HG3 H 2.02 0.02 2 210 22 22 GLU C C 177.42 0.1 1 211 22 22 GLU CA C 53.7 0.1 1 212 22 22 GLU CB C 32 0.1 1 213 22 22 GLU CG C 34.5 0.1 1 214 22 22 GLU N N 116.77 0.1 1 215 23 23 GLY H H 7.57 0.02 1 216 23 23 GLY HA2 H 3.63 0.02 2 217 23 23 GLY HA3 H 3.88 0.02 2 218 23 23 GLY C C 173.98 0.1 1 219 23 23 GLY CA C 45.25 0.1 1 220 23 23 GLY N N 112.18 0.1 1 221 24 24 ASP H H 8.68 0.02 1 222 24 24 ASP HA H 4.38 0.02 1 223 24 24 ASP HB2 H 2.66 0.02 2 224 24 24 ASP HB3 H 2.66 0.02 2 225 24 24 ASP C C 178.59 0.1 1 226 24 24 ASP CA C 60 0.1 1 227 24 24 ASP CB C 27.48 0.1 1 228 24 24 ASP N N 127.47 0.1 1 229 25 25 LYS H H 9.27 0.02 1 230 25 25 LYS HA H 4.25 0.02 1 231 25 25 LYS HB2 H 1.9 0.02 2 232 25 25 LYS HB3 H 1.9 0.02 2 233 25 25 LYS HD2 H 1.8 0.02 2 234 25 25 LYS HD3 H 1.8 0.02 2 235 25 25 LYS HE2 H 2.84 0.02 2 236 25 25 LYS HE3 H 2.84 0.02 2 237 25 25 LYS HG2 H 1.4 0.02 2 238 25 25 LYS HG3 H 1.4 0.02 2 239 25 25 LYS C C 177.03 0.1 1 240 25 25 LYS CA C 60 0.1 1 241 25 25 LYS CB C 31.17 0.1 1 242 25 25 LYS CD C 30.3 0.1 1 243 25 25 LYS CE C 41.71 0.1 1 244 25 25 LYS CG C 25.6 0.1 1 245 25 25 LYS N N 132.96 0.1 1 246 26 26 TYR H H 9.43 0.02 1 247 26 26 TYR HA H 4.64 0.02 1 248 26 26 TYR HB2 H 3.5 0.02 2 249 26 26 TYR HB3 H 2.8 0.02 2 250 26 26 TYR C C 174.29 0.1 1 251 26 26 TYR CA C 56.01 0.1 1 252 26 26 TYR CB C 37.73 0.1 1 253 26 26 TYR N N 120.65 0.1 1 254 27 27 LYS H H 7.11 0.02 1 255 27 27 LYS HA H 5.11 0.02 1 256 27 27 LYS HB2 H 1.63 0.02 2 257 27 27 LYS HB3 H 1.63 0.02 2 258 27 27 LYS HD2 H 1.7 0.02 2 259 27 27 LYS HD3 H 1.7 0.02 2 260 27 27 LYS HE2 H 3 0.02 2 261 27 27 LYS HE3 H 3 0.02 2 262 27 27 LYS HG2 H 1.2 0.02 2 263 27 27 LYS HG3 H 1.2 0.02 2 264 27 27 LYS C C 175.15 0.1 1 265 27 27 LYS CA C 55.07 0.1 1 266 27 27 LYS CB C 38.9 0.1 1 267 27 27 LYS CD C 29.99 0.1 1 268 27 27 LYS CE C 41.83 0.1 1 269 27 27 LYS CG C 25.77 0.1 1 270 27 27 LYS N N 115.83 0.1 1 271 28 28 LEU H H 9.82 0.02 1 272 28 28 LEU HA H 5.08 0.02 1 273 28 28 LEU HB2 H 1.93 0.02 2 274 28 28 LEU HB3 H 1.93 0.02 2 275 28 28 LEU HD1 H 0.52 0.02 2 276 28 28 LEU HD2 H 0.06 0.02 2 277 28 28 LEU HG H 1.19 0.02 1 278 28 28 LEU C C 176.64 0.1 1 279 28 28 LEU CA C 52.66 0.1 1 280 28 28 LEU CB C 42.71 0.1 1 281 28 28 LEU CD1 C 24.95 0.1 2 282 28 28 LEU CD2 C 23.66 0.1 2 283 28 28 LEU CG C 27.53 0.1 1 284 28 28 LEU N N 126.93 0.1 1 285 29 29 SER H H 9.89 0.02 1 286 29 29 SER HA H 4.53 0.02 1 287 29 29 SER HB2 H 4.13 0.02 2 288 29 29 SER HB3 H 4.13 0.02 2 289 29 29 SER C C 174.99 0.1 1 290 29 29 SER CA C 56.18 0.1 1 291 29 29 SER CB C 65.55 0.1 1 292 29 29 SER N N 121.6 0.1 1 293 30 30 LYS H H 8.85 0.02 1 294 30 30 LYS HA H 3.85 0.02 1 295 30 30 LYS HB2 H 1.8 0.02 2 296 30 30 LYS HB3 H 1.8 0.02 2 297 30 30 LYS HD2 H 1.75 0.02 2 298 30 30 LYS HD3 H 1.75 0.02 2 299 30 30 LYS HE2 H 3 0.02 2 300 30 30 LYS HE3 H 3 0.02 2 301 30 30 LYS HG2 H 1.5 0.02 2 302 30 30 LYS HG3 H 1.5 0.02 2 303 30 30 LYS C C 175.62 0.1 1 304 30 30 LYS CA C 60.86 0.1 1 305 30 30 LYS CB C 31.29 0.1 1 306 30 30 LYS CD C 29.29 0.1 1 307 30 30 LYS CE C 41.71 0.1 1 308 30 30 LYS CG C 24.95 0.1 1 309 30 30 LYS N N 121.26 0.1 1 310 31 31 LYS H H 7.97 0.02 1 311 31 31 LYS HA H 3.88 0.02 1 312 31 31 LYS HB2 H 1.75 0.02 2 313 31 31 LYS HB3 H 1.75 0.02 2 314 31 31 LYS HD2 H 1.65 0.02 2 315 31 31 LYS HD3 H 1.65 0.02 2 316 31 31 LYS HE2 H 3 0.02 2 317 31 31 LYS HE3 H 3 0.02 2 318 31 31 LYS HG2 H 1.3 0.02 2 319 31 31 LYS HG3 H 1.3 0.02 2 320 31 31 LYS C C 179.29 0.1 1 321 31 31 LYS CA C 59.11 0.1 1 322 31 31 LYS CB C 32.64 0.1 1 323 31 31 LYS CD C 28.5 0.1 1 324 31 31 LYS CE C 41.95 0.1 1 325 31 31 LYS CG C 25.07 0.1 1 326 31 31 LYS N N 121.26 0.1 1 327 32 32 GLU H H 7.51 0.02 1 328 32 32 GLU HA H 3.83 0.02 1 329 32 32 GLU HB2 H 1.8 0.02 2 330 32 32 GLU HB3 H 1.8 0.02 2 331 32 32 GLU HG2 H 2.02 0.02 2 332 32 32 GLU HG3 H 2.02 0.02 2 333 32 32 GLU C C 179.29 0.1 1 334 32 32 GLU CA C 58.59 0.1 1 335 32 32 GLU CB C 30.12 0.1 1 336 32 32 GLU CG C 36.19 0.1 1 337 32 32 GLU N N 120.09 0.1 1 338 33 33 LEU H H 8.97 0.02 1 339 33 33 LEU HA H 3.83 0.02 1 340 33 33 LEU HB2 H 1.83 0.02 2 341 33 33 LEU HB3 H 1.23 0.02 2 342 33 33 LEU HD1 H 0.8 0.02 2 343 33 33 LEU HD2 H 0.6 0.02 2 344 33 33 LEU HG H 1.3 0.02 1 345 33 33 LEU C C 178.2 0.1 1 346 33 33 LEU CA C 57.93 0.1 1 347 33 33 LEU CB C 40.66 0.1 1 348 33 33 LEU CD1 C 21.9 0.1 2 349 33 33 LEU CD2 C 27.5 0.1 2 350 33 33 LEU CG C 26.36 0.1 1 351 33 33 LEU N N 120.2 0.1 1 352 34 34 LYS H H 8.23 0.02 1 353 34 34 LYS HA H 3.55 0.02 1 354 34 34 LYS HB2 H 1.77 0.02 2 355 34 34 LYS HB3 H 1.77 0.02 2 356 34 34 LYS HD2 H 2.2 0.02 2 357 34 34 LYS HD3 H 2.2 0.02 2 358 34 34 LYS HE2 H 3 0.02 2 359 34 34 LYS HE3 H 3 0.02 2 360 34 34 LYS HG2 H 1.21 0.02 2 361 34 34 LYS HG3 H 1.21 0.02 2 362 34 34 LYS C C 178.04 0.1 1 363 34 34 LYS CA C 60.72 0.1 1 364 34 34 LYS CB C 31.98 0.1 1 365 34 34 LYS CD C 29.32 0.1 1 366 34 34 LYS CE C 41.95 0.1 1 367 34 34 LYS CG C 25.84 0.1 1 368 34 34 LYS N N 120.78 0.1 1 369 35 35 ASP H H 7.99 0.02 1 370 35 35 ASP HA H 4.25 0.02 1 371 35 35 ASP HB2 H 2.91 0.02 2 372 35 35 ASP HB3 H 2.62 0.02 2 373 35 35 ASP C C 179.06 0.1 1 374 35 35 ASP CA C 56.83 0.1 1 375 35 35 ASP CB C 40.44 0.1 1 376 35 35 ASP N N 119.55 0.1 1 377 36 36 LEU H H 8.13 0.02 1 378 36 36 LEU HA H 2.58 0.02 1 379 36 36 LEU HB2 H 1.2 0.02 2 380 36 36 LEU HB3 H 1.2 0.02 2 381 36 36 LEU HD1 H 0.6 0.02 2 382 36 36 LEU HD2 H 0.7 0.02 2 383 36 36 LEU HG H 1.25 0.02 1 384 36 36 LEU C C 179.45 0.1 1 385 36 36 LEU CA C 59.98 0.1 1 386 36 36 LEU CB C 42.18 0.1 1 387 36 36 LEU CD1 C 26.5 0.1 2 388 36 36 LEU CD2 C 23.5 0.1 2 389 36 36 LEU CG C 27.4 0.1 1 390 36 36 LEU N N 125.56 0.1 1 391 37 37 LEU H H 8.74 0.02 1 392 37 37 LEU HA H 3.58 0.02 1 393 37 37 LEU HB2 H 1.83 0.02 2 394 37 37 LEU HB3 H 1.83 0.02 2 395 37 37 LEU HD1 H 0.5 0.02 2 396 37 37 LEU HD2 H 0.6 0.02 2 397 37 37 LEU HG H 1.11 0.02 1 398 37 37 LEU C C 179.29 0.1 1 399 37 37 LEU CA C 58.23 0.1 1 400 37 37 LEU CB C 41.59 0.1 1 401 37 37 LEU CD1 C 20.2 0.1 2 402 37 37 LEU CD2 C 22.5 0.1 2 403 37 37 LEU CG C 26.48 0.1 1 404 37 37 LEU N N 120.52 0.1 1 405 38 38 GLN H H 8.52 0.02 1 406 38 38 GLN HA H 4 0.02 1 407 38 38 GLN HB2 H 2.03 0.02 2 408 38 38 GLN HB3 H 2.03 0.02 2 409 38 38 GLN HG2 H 2.34 0.02 2 410 38 38 GLN HG3 H 2.34 0.02 2 411 38 38 GLN C C 177.96 0.1 1 412 38 38 GLN CA C 58.21 0.1 1 413 38 38 GLN CB C 28.65 0.1 1 414 38 38 GLN CG C 34.33 0.1 1 415 38 38 GLN N N 116.74 0.1 1 416 39 39 THR H H 7.91 0.02 1 417 39 39 THR HA H 4.21 0.02 1 418 39 39 THR HB H 4.12 0.02 1 419 39 39 THR HG2 H 1.33 0.02 1 420 39 39 THR C C 177.18 0.1 1 421 39 39 THR CA C 64.73 0.1 1 422 39 39 THR CB C 69.65 0.1 1 423 39 39 THR CG2 C 21.67 0.1 1 424 39 39 THR N N 111.4 0.1 1 425 40 40 GLU H H 8.59 0.02 1 426 40 40 GLU HA H 4.68 0.02 1 427 40 40 GLU HB2 H 2.08 0.02 2 428 40 40 GLU HB3 H 2.08 0.02 2 429 40 40 GLU HG2 H 2.36 0.02 2 430 40 40 GLU HG3 H 2.36 0.02 2 431 40 40 GLU C C 178.28 0.1 1 432 40 40 GLU CA C 55.88 0.1 1 433 40 40 GLU CB C 30.99 0.1 1 434 40 40 GLU CG C 36.2 0.1 1 435 40 40 GLU N N 117.84 0.1 1 436 41 41 LEU H H 7.68 0.02 1 437 41 41 LEU HA H 5.08 0.02 1 438 41 41 LEU HB2 H 1.64 0.02 2 439 41 41 LEU HB3 H 1.64 0.02 2 440 41 41 LEU HD1 H 0.61 0.02 2 441 41 41 LEU HD2 H 0.8 0.02 2 442 41 41 LEU HG H 1.24 0.02 1 443 41 41 LEU C C 179.45 0.1 1 444 41 41 LEU CA C 53.83 0.1 1 445 41 41 LEU CB C 41.36 0.1 1 446 41 41 LEU CD1 C 23.5 0.1 2 447 41 41 LEU CD2 C 18 0.1 2 448 41 41 LEU CG C 26.5 0.1 1 449 41 41 LEU N N 121.41 0.1 1 450 42 42 SER H H 8.38 0.02 1 451 42 42 SER HA H 4.13 0.02 1 452 42 42 SER HB2 H 3.97 0.02 2 453 42 42 SER HB3 H 3.97 0.02 2 454 42 42 SER C C 176.64 0.1 1 455 42 42 SER CA C 61.28 0.1 1 456 42 42 SER CB C 63.04 0.1 1 457 42 42 SER N N 117.42 0.1 1 458 43 43 SER H H 8.9 0.02 1 459 43 43 SER HA H 4.29 0.02 1 460 43 43 SER HB2 H 4.1 0.02 2 461 43 43 SER HB3 H 4.1 0.02 2 462 43 43 SER C C 175.62 0.1 1 463 43 43 SER CA C 60.86 0.1 1 464 43 43 SER CB C 62.91 0.1 1 465 43 43 SER N N 117.58 0.1 1 466 44 44 PHE H H 7.88 0.02 1 467 44 44 PHE HA H 4.24 0.02 1 468 44 44 PHE HB2 H 2.83 0.02 2 469 44 44 PHE HB3 H 2.83 0.02 2 470 44 44 PHE C C 176.95 0.1 1 471 44 44 PHE CA C 62.71 0.1 1 472 44 44 PHE CB C 39.02 0.1 1 473 44 44 PHE N N 119.48 0.1 1 474 45 45 LEU H H 8.06 0.02 1 475 45 45 LEU HA H 3.81 0.02 1 476 45 45 LEU HB2 H 2.09 0.02 2 477 45 45 LEU HB3 H 2.09 0.02 2 478 45 45 LEU HD1 H 0.6 0.02 2 479 45 45 LEU HD2 H 0.6 0.02 2 480 45 45 LEU HG H 1.28 0.02 1 481 45 45 LEU C C 177.5 0.1 1 482 45 45 LEU CA C 59.98 0.1 1 483 45 45 LEU CB C 39.64 0.1 1 484 45 45 LEU CD1 C 21.38 0.1 2 485 45 45 LEU CD2 C 26.83 0.1 2 486 45 45 LEU N N 118.01 0.1 1 487 46 46 ASP H H 8.15 0.02 1 488 46 46 ASP HA H 4.47 0.02 1 489 46 46 ASP HB2 H 2.53 0.02 2 490 46 46 ASP HB3 H 2.53 0.02 2 491 46 46 ASP C C 179.92 0.1 1 492 46 46 ASP CA C 52.95 0.1 1 493 46 46 ASP CB C 40 0.1 1 494 46 46 ASP N N 119.46 0.1 1 495 47 47 VAL H H 8.01 0.02 1 496 47 47 VAL HA H 3.8 0.02 1 497 47 47 VAL HB H 1.83 0.02 1 498 47 47 VAL HG1 H 0.56 0.02 2 499 47 47 VAL HG2 H 0.28 0.02 2 500 47 47 VAL C C 175.46 0.1 1 501 47 47 VAL CA C 60 0.1 1 502 47 47 VAL CB C 31.58 0.1 1 503 47 47 VAL CG1 C 21.67 0.1 2 504 47 47 VAL CG2 C 23.5 0.1 2 505 47 47 VAL N N 117.72 0.1 1 506 48 48 GLN H H 7.96 0.02 1 507 48 48 GLN HA H 4.06 0.02 1 508 48 48 GLN HB2 H 2.06 0.02 2 509 48 48 GLN HB3 H 2.06 0.02 2 510 48 48 GLN HG2 H 2.25 0.02 2 511 48 48 GLN HG3 H 2.25 0.02 2 512 48 48 GLN C C 179.37 0.1 1 513 48 48 GLN CA C 57.35 0.1 1 514 48 48 GLN CB C 28.99 0.1 1 515 48 48 GLN CG C 33.74 0.1 1 516 48 48 GLN N N 119.9 0.1 1 517 49 49 LYS H H 7.81 0.02 1 518 49 49 LYS HA H 3.86 0.02 1 519 49 49 LYS HB2 H 1.83 0.02 2 520 49 49 LYS HB3 H 1.93 0.02 2 521 49 49 LYS HD2 H 1.55 0.02 2 522 49 49 LYS HD3 H 1.55 0.02 2 523 49 49 LYS HE2 H 3 0.02 2 524 49 49 LYS HE3 H 3 0.02 2 525 49 49 LYS HG2 H 1.3 0.02 2 526 49 49 LYS HG3 H 1.3 0.02 2 527 49 49 LYS C C 177.89 0.1 1 528 49 49 LYS CA C 58.23 0.1 1 529 49 49 LYS CB C 30.99 0.1 1 530 49 49 LYS CE C 42 0.1 1 531 49 49 LYS N N 120.03 0.1 1 532 50 50 ASP H H 7.57 0.02 1 533 50 50 ASP HA H 4.7 0.02 1 534 50 50 ASP CA C 52.95 0.1 1 535 50 50 ASP CB C 38.9 0.1 1 536 50 50 ASP N N 116.73 0.1 1 537 51 51 ALA H H 7.57 0.02 1 538 51 51 ALA HA H 4.2 0.02 1 539 51 51 ALA HB H 1.5 0.02 1 540 51 51 ALA C C 179.76 0.1 1 541 51 51 ALA CA C 54.2 0.1 1 542 51 51 ALA CB C 18.11 0.1 1 543 51 51 ALA N N 118.39 0.1 1 544 52 52 ASP H H 8.43 0.02 1 545 52 52 ASP HA H 4.6 0.02 1 546 52 52 ASP HB2 H 2.75 0.02 2 547 52 52 ASP HB3 H 2.75 0.02 2 548 52 52 ASP C C 177.57 0.1 1 549 52 52 ASP CA C 54.42 0.1 1 550 52 52 ASP CB C 40.36 0.1 1 551 52 52 ASP N N 117.53 0.1 1 552 53 53 ALA H H 7.66 0.02 1 553 53 53 ALA HA H 3.86 0.02 1 554 53 53 ALA HB H 1.3 0.02 1 555 53 53 ALA C C 180.07 0.1 1 556 53 53 ALA CA C 55.59 0.1 1 557 53 53 ALA CB C 18.8 0.1 1 558 53 53 ALA N N 123.45 0.1 1 559 54 54 VAL H H 8.03 0.02 1 560 54 54 VAL HA H 3.24 0.02 1 561 54 54 VAL HB H 1.99 0.02 1 562 54 54 VAL HG1 H 0.8 0.02 2 563 54 54 VAL HG2 H 0.8 0.02 2 564 54 54 VAL C C 177.34 0.1 1 565 54 54 VAL CA C 66.62 0.1 1 566 54 54 VAL CB C 30.48 0.1 1 567 54 54 VAL CG1 C 22.96 0.1 2 568 54 54 VAL CG2 C 21.4 0.1 2 569 54 54 VAL N N 116.15 0.1 1 570 55 55 ASP H H 7.66 0.02 1 571 55 55 ASP HA H 4.08 0.02 1 572 55 55 ASP HB2 H 2.68 0.02 2 573 55 55 ASP HB3 H 2.56 0.02 2 574 55 55 ASP C C 177.26 0.1 1 575 55 55 ASP CA C 57.64 0.1 1 576 55 55 ASP CB C 40.36 0.1 1 577 55 55 ASP N N 120.83 0.1 1 578 56 56 LYS H H 7.78 0.02 1 579 56 56 LYS HA H 3.86 0.02 1 580 56 56 LYS HB2 H 1.8 0.02 2 581 56 56 LYS HB3 H 1.8 0.02 2 582 56 56 LYS HD2 H 1.55 0.02 2 583 56 56 LYS HD3 H 1.55 0.02 2 584 56 56 LYS HE2 H 3 0.02 2 585 56 56 LYS HE3 H 3 0.02 2 586 56 56 LYS HG2 H 1.3 0.02 2 587 56 56 LYS HG3 H 1.3 0.02 2 588 56 56 LYS C C 179.53 0.1 1 589 56 56 LYS CA C 59.69 0.1 1 590 56 56 LYS CB C 31.87 0.1 1 591 56 56 LYS CD C 29.41 0.1 1 592 56 56 LYS CE C 42.18 0.1 1 593 56 56 LYS CG C 25.66 0.1 1 594 56 56 LYS N N 120.01 0.1 1 595 57 57 ILE H H 8.09 0.02 1 596 57 57 ILE HA H 3.39 0.02 1 597 57 57 ILE HB H 1.7 0.02 1 598 57 57 ILE HD1 H 0.36 0.02 1 599 57 57 ILE HG12 H 1.57 0.02 2 600 57 57 ILE HG13 H 1.58 0.02 2 601 57 57 ILE HG2 H 0.68 0.02 1 602 57 57 ILE C C 176.71 0.1 1 603 57 57 ILE CA C 64.96 0.1 1 604 57 57 ILE CB C 38.08 0.1 1 605 57 57 ILE CD1 C 13.59 0.1 1 606 57 57 ILE CG1 C 28.7 0.1 1 607 57 57 ILE CG2 C 17.7 0.1 1 608 57 57 ILE N N 120.96 0.1 1 609 58 58 MET H H 8.48 0.02 1 610 58 58 MET HA H 3.8 0.02 1 611 58 58 MET HB2 H 2.88 0.02 2 612 58 58 MET HB3 H 2.88 0.02 2 613 58 58 MET HE H 2.05 0.02 1 614 58 58 MET HG2 H 1.83 0.02 2 615 58 58 MET HG3 H 1.83 0.02 2 616 58 58 MET C C 177.57 0.1 1 617 58 58 MET CA C 58.57 0.1 1 618 58 58 MET CB C 32.57 0.1 1 619 58 58 MET CE C 18.9 0.1 1 620 58 58 MET CG C 30.7 0.1 1 621 58 58 MET N N 119.16 0.1 1 622 59 59 LYS H H 7.55 0.02 1 623 59 59 LYS HA H 3.93 0.02 1 624 59 59 LYS HB2 H 1.83 0.02 2 625 59 59 LYS HB3 H 1.83 0.02 2 626 59 59 LYS HD2 H 1.59 0.02 2 627 59 59 LYS HD3 H 1.59 0.02 2 628 59 59 LYS HE2 H 2.89 0.02 2 629 59 59 LYS HE3 H 2.89 0.02 2 630 59 59 LYS HG2 H 1.5 0.02 2 631 59 59 LYS HG3 H 1.35 0.02 2 632 59 59 LYS C C 179.53 0.1 1 633 59 59 LYS CA C 58.82 0.1 1 634 59 59 LYS CB C 32.45 0.1 1 635 59 59 LYS CD C 28.94 0.1 1 636 59 59 LYS CE C 41.91 0.1 1 637 59 59 LYS CG C 24.95 0.1 1 638 59 59 LYS N N 116.73 0.1 1 639 60 60 GLU H H 7.47 0.02 1 640 60 60 GLU HA H 4.05 0.02 1 641 60 60 GLU HB2 H 1.86 0.02 2 642 60 60 GLU HB3 H 1.86 0.02 2 643 60 60 GLU HG2 H 2 0.02 2 644 60 60 GLU HG3 H 2 0.02 2 645 60 60 GLU C C 178.95 0.1 1 646 60 60 GLU CA C 58.6 0.1 1 647 60 60 GLU CB C 31.7 0.1 1 648 60 60 GLU CG C 29.29 0.1 1 649 60 60 GLU N N 116.82 0.1 1 650 61 61 LEU H H 8.03 0.02 1 651 61 61 LEU HA H 4.31 0.02 1 652 61 61 LEU HB2 H 1.97 0.02 2 653 61 61 LEU HB3 H 1.97 0.02 2 654 61 61 LEU HD1 H 0.9 0.02 2 655 61 61 LEU HD2 H 0.81 0.02 2 656 61 61 LEU HG H 1.9 0.02 1 657 61 61 LEU C C 179.45 0.1 1 658 61 61 LEU CA C 54.84 0.1 1 659 61 61 LEU CB C 43.82 0.1 1 660 61 61 LEU CD1 C 26.38 0.1 2 661 61 61 LEU CD2 C 21.5 0.1 2 662 61 61 LEU CG C 26.59 0.1 1 663 61 61 LEU N N 116 0.1 1 664 62 62 ASP H H 7.89 0.02 1 665 62 62 ASP HA H 4.66 0.02 1 666 62 62 ASP HB2 H 2.75 0.02 2 667 62 62 ASP HB3 H 2.31 0.02 2 668 62 62 ASP C C 177.03 0.1 1 669 62 62 ASP CA C 53.66 0.1 1 670 62 62 ASP CB C 38.7 0.1 1 671 62 62 ASP N N 117.55 0.1 1 672 63 63 GLU H H 8.43 0.02 1 673 63 63 GLU HA H 4.02 0.02 1 674 63 63 GLU HB2 H 2.02 0.02 2 675 63 63 GLU HB3 H 2.07 0.02 2 676 63 63 GLU HG2 H 2.29 0.02 2 677 63 63 GLU HG3 H 2.29 0.02 2 678 63 63 GLU C C 178.12 0.1 1 679 63 63 GLU CA C 58.47 0.1 1 680 63 63 GLU CB C 30.12 0.1 1 681 63 63 GLU CG C 36.09 0.1 1 682 63 63 GLU N N 130.23 0.1 1 683 64 64 ASN H H 8.01 0.02 1 684 64 64 ASN HA H 4.68 0.02 1 685 64 64 ASN HB2 H 2.83 0.02 2 686 64 64 ASN HB3 H 2.83 0.02 2 687 64 64 ASN C C 177.1 0.1 1 688 64 64 ASN CA C 51.78 0.1 1 689 64 64 ASN CB C 37.26 0.1 1 690 64 64 ASN N N 113.64 0.1 1 691 65 65 GLY H H 7.55 0.02 1 692 65 65 GLY HA2 H 3.77 0.02 2 693 65 65 GLY HA3 H 3.77 0.02 2 694 65 65 GLY C C 178.98 0.1 1 695 65 65 GLY CA C 47.2 0.1 1 696 65 65 GLY N N 113.64 0.1 1 697 66 66 ASP H H 8.11 0.02 1 698 66 66 ASP HA H 4.49 0.02 1 699 66 66 ASP HB2 H 3.08 0.02 2 700 66 66 ASP HB3 H 2.39 0.02 2 701 66 66 ASP C C 177.96 0.1 1 702 66 66 ASP CA C 52.96 0.1 1 703 66 66 ASP CB C 40.54 0.1 1 704 66 66 ASP N N 120.03 0.1 1 705 67 67 GLY H H 10.26 0.02 1 706 67 67 GLY HA2 H 3.36 0.02 2 707 67 67 GLY HA3 H 4 0.02 2 708 67 67 GLY C C 173.12 0.1 1 709 67 67 GLY CA C 45.46 0.1 1 710 67 67 GLY N N 114.1 0.1 1 711 68 68 GLU H H 7.75 0.02 1 712 68 68 GLU HA H 4.78 0.02 1 713 68 68 GLU HB2 H 1.28 0.02 2 714 68 68 GLU HB3 H 1.28 0.02 2 715 68 68 GLU HG2 H 1.97 0.02 2 716 68 68 GLU HG3 H 1.97 0.02 2 717 68 68 GLU C C 175.93 0.1 1 718 68 68 GLU CA C 54.43 0.1 1 719 68 68 GLU CB C 35.85 0.1 1 720 68 68 GLU CG C 37.38 0.1 1 721 68 68 GLU N N 118 0.1 1 722 69 69 VAL H H 9.38 0.02 1 723 69 69 VAL HA H 5.26 0.02 1 724 69 69 VAL HB H 1.89 0.02 1 725 69 69 VAL HG1 H 1.18 0.02 2 726 69 69 VAL HG2 H 0.86 0.02 2 727 69 69 VAL C C 176.71 0.1 1 728 69 69 VAL CA C 61.28 0.1 1 729 69 69 VAL CB C 33.98 0.1 1 730 69 69 VAL CG1 C 22 0.1 2 731 69 69 VAL CG2 C 22.5 0.1 2 732 69 69 VAL N N 125.97 0.1 1 733 70 70 ASP H H 9.1 0.02 1 734 70 70 ASP HA H 5.19 0.02 1 735 70 70 ASP HB2 H 2.39 0.02 2 736 70 70 ASP HB3 H 2.39 0.02 2 737 70 70 ASP C C 175.7 0.1 1 738 70 70 ASP CA C 52.37 0.1 1 739 70 70 ASP CB C 40.95 0.1 1 740 70 70 ASP N N 130.32 0.1 1 741 71 71 PHE H H 9.09 0.02 1 742 71 71 PHE HA H 4.1 0.02 1 743 71 71 PHE HB2 H 2.43 0.02 2 744 71 71 PHE HB3 H 2.43 0.02 2 745 71 71 PHE C C 177 0.1 1 746 71 71 PHE CA C 58.23 0.1 1 747 71 71 PHE CB C 36.91 0.1 1 748 71 71 PHE N N 119.76 0.1 1 749 72 72 GLN H H 8.44 0.02 1 750 72 72 GLN HA H 3.6 0.02 1 751 72 72 GLN HB2 H 2.5 0.02 2 752 72 72 GLN HB3 H 2.5 0.02 2 753 72 72 GLN C C 178.82 0.1 1 754 72 72 GLN CA C 59.5 0.1 1 755 72 72 GLN CB C 29.553 0.1 1 756 72 72 GLN CG C 34.2 0.1 1 757 72 72 GLN N N 121.82 0.1 1 758 73 73 GLU H H 8.29 0.02 1 759 73 73 GLU HA H 4.07 0.02 1 760 73 73 GLU HB2 H 1.96 0.02 2 761 73 73 GLU HB3 H 1.96 0.02 2 762 73 73 GLU HG2 H 2.43 0.02 2 763 73 73 GLU HG3 H 2.43 0.02 2 764 73 73 GLU C C 179.37 0.1 1 765 73 73 GLU CA C 58.03 0.1 1 766 73 73 GLU CB C 29.53 0.1 1 767 73 73 GLU CG C 37.02 0.1 1 768 73 73 GLU N N 120.55 0.1 1 769 74 74 PHE H H 8.63 0.02 1 770 74 74 PHE HA H 4.02 0.02 1 771 74 74 PHE HB2 H 2.96 0.02 2 772 74 74 PHE HB3 H 2.96 0.02 2 773 74 74 PHE C C 177.89 0.1 1 774 74 74 PHE CA C 60.09 0.1 1 775 74 74 PHE CB C 38.02 0.1 1 776 74 74 PHE N N 121.01 0.1 1 777 75 75 VAL H H 8.08 0.02 1 778 75 75 VAL HA H 2.86 0.02 1 779 75 75 VAL HB H 1.64 0.02 1 780 75 75 VAL HG1 H 0.4 0.02 2 781 75 75 VAL HG2 H 0.7 0.02 2 782 75 75 VAL C C 177.03 0.1 1 783 75 75 VAL CA C 66.43 0.1 1 784 75 75 VAL CB C 30.6 0.1 1 785 75 75 VAL CG1 C 23.4 0.1 2 786 75 75 VAL CG2 C 21.7 0.1 2 787 75 75 VAL N N 119.46 0.1 1 788 76 76 VAL H H 7.1 0.02 1 789 76 76 VAL HA H 3.33 0.02 1 790 76 76 VAL HB H 2.21 0.02 1 791 76 76 VAL HG1 H 1 0.02 2 792 76 76 VAL HG2 H 0.77 0.02 2 793 76 76 VAL C C 178.67 0.1 1 794 76 76 VAL CA C 67 0.1 1 795 76 76 VAL CB C 31.28 0.1 1 796 76 76 VAL CG1 C 22.73 0.1 2 797 76 76 VAL CG2 C 20.6 0.1 2 798 76 76 VAL N N 121.03 0.1 1 799 77 77 LEU H H 6.9 0.02 1 800 77 77 LEU HA H 3.8 0.02 1 801 77 77 LEU HB2 H 1.9 0.02 2 802 77 77 LEU HB3 H 1.9 0.02 2 803 77 77 LEU HD1 H 0.6 0.02 2 804 77 77 LEU HD2 H 0.8 0.02 2 805 77 77 LEU HG H 0.9 0.02 1 806 77 77 LEU C C 177.96 0.1 1 807 77 77 LEU CA C 57.71 0.1 1 808 77 77 LEU CB C 40.07 0.1 1 809 77 77 LEU CD1 C 24.95 0.1 2 810 77 77 LEU CD2 C 22.5 0.1 2 811 77 77 LEU CG C 28 0.1 1 812 77 77 LEU N N 120.31 0.1 1 813 78 78 VAL H H 7.24 0.02 1 814 78 78 VAL HA H 3.03 0.02 1 815 78 78 VAL HB H 1.57 0.02 1 816 78 78 VAL HG1 H 0.6 0.02 2 817 78 78 VAL HG2 H 0.24 0.02 2 818 78 78 VAL C C 179.6 0.1 1 819 78 78 VAL CA C 66.42 0.1 1 820 78 78 VAL CB C 30.7 0.1 1 821 78 78 VAL CG1 C 20.62 0.1 2 822 78 78 VAL CG2 C 23 0.1 2 823 78 78 VAL N N 117.18 0.1 1 824 79 79 ALA H H 9 0.02 1 825 79 79 ALA HA H 3.61 0.02 1 826 79 79 ALA HB H 1.18 0.02 1 827 79 79 ALA C C 182.26 0.1 1 828 79 79 ALA CA C 55.58 0.1 1 829 79 79 ALA CB C 18.4 0.1 1 830 79 79 ALA N N 126 0.1 1 831 80 80 ALA H H 8 0.02 1 832 80 80 ALA HA H 4.1 0.02 1 833 80 80 ALA HB H 1.28 0.02 1 834 80 80 ALA C C 175.46 0.1 1 835 80 80 ALA CA C 56.02 0.1 1 836 80 80 ALA CB C 18.04 0.1 1 837 80 80 ALA N N 120.73 0.1 1 838 81 81 LEU H H 8.46 0.02 1 839 81 81 LEU HA H 4 0.02 1 840 81 81 LEU HB2 H 2.36 0.02 2 841 81 81 LEU HB3 H 2.36 0.02 2 842 81 81 LEU HG H 1.32 0.02 1 843 81 81 LEU C C 177.03 0.1 1 844 81 81 LEU CA C 57.64 0.1 1 845 81 81 LEU CB C 40.62 0.1 1 846 81 81 LEU CG C 26.59 0.1 1 847 81 81 LEU N N 119.89 0.1 1 848 82 82 THR H H 8.32 0.02 1 849 82 82 THR HA H 3.8 0.02 1 850 82 82 THR HB H 4.4 0.02 1 851 82 82 THR HG2 H 1.56 0.02 1 852 82 82 THR C C 181.01 0.1 1 853 82 82 THR CA C 68.5 0.1 1 854 82 82 THR CB C 67.4 0.1 1 855 82 82 THR CG2 C 22.6 0.1 1 856 82 82 THR N N 117.12 0.1 1 857 83 83 VAL H H 8.53 0.02 1 858 83 83 VAL HA H 3.89 0.02 1 859 83 83 VAL HB H 2.12 0.02 1 860 83 83 VAL HG1 H 1.14 0.02 2 861 83 83 VAL HG2 H 1 0.02 2 862 83 83 VAL C C 178.12 0.1 1 863 83 83 VAL CA C 67.4 0.1 1 864 83 83 VAL CB C 31.59 0.1 1 865 83 83 VAL CG1 C 23.9 0.1 2 866 83 83 VAL CG2 C 23.9 0.1 2 867 83 83 VAL N N 119.76 0.1 1 868 84 84 ALA H H 7.91 0.02 1 869 84 84 ALA HA H 4.06 0.02 1 870 84 84 ALA HB H 1.43 0.02 1 871 84 84 ALA C C 180.56 0.1 1 872 84 84 ALA CA C 55 0.1 1 873 84 84 ALA CB C 17.23 0.1 1 874 84 84 ALA N N 122.62 0.1 1 875 85 85 CYS H H 8.58 0.02 1 876 85 85 CYS HA H 4.08 0.02 1 877 85 85 CYS HB2 H 3.04 0.02 2 878 85 85 CYS HB3 H 2.97 0.02 2 879 85 85 CYS C C 179.06 0.1 1 880 85 85 CYS CA C 63.21 0.1 1 881 85 85 CYS CB C 26.31 0.1 1 882 85 85 CYS N N 118.73 0.1 1 883 86 86 ASN H H 8.43 0.02 1 884 86 86 ASN CA C 55.86 0.1 1 885 86 86 ASN CB C 37.44 0.1 1 886 86 86 ASN N N 119.36 0.1 1 887 87 87 ASN H H 7.88 0.02 1 888 87 87 ASN HA H 4.6 0.02 1 889 87 87 ASN HB2 H 2.9 0.02 2 890 87 87 ASN HB3 H 2.9 0.02 2 891 87 87 ASN C C 178.51 0.1 1 892 87 87 ASN CA C 56.47 0.1 1 893 87 87 ASN CB C 37.5 0.1 1 894 87 87 ASN N N 119.48 0.1 1 895 88 88 PHE H H 8.05 0.02 1 896 88 88 PHE HA H 4.2 0.02 1 897 88 88 PHE HB2 H 3.05 0.02 2 898 88 88 PHE HB3 H 3.085 0.02 2 899 88 88 PHE C C 178.51 0.1 1 900 88 88 PHE CA C 56.46 0.1 1 901 88 88 PHE CB C 38.5 0.1 1 902 88 88 PHE N N 120.28 0.1 1 903 89 89 PHE H H 8.02 0.02 1 904 89 89 PHE HA H 4 0.02 1 905 89 89 PHE HB2 H 2.61 0.02 2 906 89 89 PHE HB3 H 2.61 0.02 2 907 89 89 PHE C C 177.34 0.1 1 908 89 89 PHE CA C 59 0.1 1 909 89 89 PHE CB C 37.43 0.1 1 910 89 89 PHE N N 120.91 0.1 1 911 90 90 TRP H H 7.8 0.02 1 912 90 90 TRP HA H 4.46 0.02 1 913 90 90 TRP HB2 H 2.7 0.02 2 914 90 90 TRP HB3 H 2.7 0.02 2 915 90 90 TRP C C 177.34 0.1 1 916 90 90 TRP CA C 57.93 0.1 1 917 90 90 TRP CB C 42 0.1 1 918 90 90 TRP N N 120.05 0.1 1 919 91 91 GLU H H 7.8 0.02 1 920 91 91 GLU HA H 4.05 0.02 1 921 91 91 GLU HB2 H 1.83 0.02 2 922 91 91 GLU HB3 H 1.83 0.02 2 923 91 91 GLU HG2 H 2.08 0.02 2 924 91 91 GLU HG3 H 2.08 0.02 2 925 91 91 GLU C C 177.57 0.1 1 926 91 91 GLU CA C 57.35 0.1 1 927 91 91 GLU CB C 29.53 0.1 1 928 91 91 GLU CG C 33.98 0.1 1 929 91 91 GLU N N 120.73 0.1 1 930 92 92 ASN H H 7.8 0.02 1 931 92 92 ASN HA H 4.63 0.02 1 932 92 92 ASN HB2 H 2.34 0.02 2 933 92 92 ASN HB3 H 2.69 0.02 2 934 92 92 ASN C C 174.45 0.1 1 935 92 92 ASN CA C 52.96 0.1 1 936 92 92 ASN CB C 29.53 0.1 1 937 92 92 ASN N N 119.41 0.1 1 938 93 93 SER H H 7.6 0.02 1 939 93 93 SER HA H 3.74 0.02 1 940 93 93 SER HB2 H 4.1 0.02 2 941 93 93 SER HB3 H 4.1 0.02 2 942 93 93 SER CA C 64.5 0.1 1 943 93 93 SER CB C 59.8 0.1 1 944 93 93 SER N N 122.14 0.1 1 stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNHA' 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 entity_2_1 _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 THR HA H 4.24 0.02 1 2 1 1 THR HB H 4.13 0.02 1 3 1 1 THR HG2 H 1.16 0.02 1 4 2 2 ARG HA H 4.35 0.02 1 5 2 2 ARG HB2 H 1.82 0.02 2 6 2 2 ARG HB3 H 1.74 0.02 2 7 2 2 ARG HD2 H 3.08 0.02 2 8 2 2 ARG HD3 H 3.08 0.02 2 9 2 2 ARG HG2 H 1.58 0.02 2 10 2 2 ARG HG3 H 1.58 0.02 2 11 3 3 THR HA H 4.22 0.02 1 12 3 3 THR HB H 4.1 0.02 1 13 3 3 THR HG2 H 1.09 0.02 1 14 4 4 LYS HA H 4.32 0.02 1 15 4 4 LYS HB2 H 1.74 0.02 2 16 4 4 LYS HB3 H 1.74 0.02 2 17 4 4 LYS HD2 H 1.59 0.02 2 18 4 4 LYS HD3 H 1.59 0.02 2 19 4 4 LYS HE2 H 2.94 0.02 2 20 4 4 LYS HE3 H 2.94 0.02 2 21 4 4 LYS HG2 H 1.36 0.02 2 22 4 4 LYS HG3 H 1.28 0.02 2 23 5 5 ILE HA H 4.06 0.02 1 24 5 5 ILE HB H 1.68 0.02 1 25 5 5 ILE HD1 H 0.66 0.02 1 26 5 5 ILE HG12 H 1.41 0.02 2 27 5 5 ILE HG13 H 1.41 0.02 2 28 5 5 ILE HG2 H 0.87 0.02 1 29 6 6 ASP HA H 4.33 0.02 1 30 6 6 ASP HB2 H 2.72 0.02 2 31 6 6 ASP HB3 H 2.83 0.02 2 32 7 7 TRP HA H 4.7 0.02 1 33 7 7 TRP HB2 H 3.24 0.02 2 34 7 7 TRP HB3 H 3.24 0.02 2 35 7 7 TRP HD1 H 7.38 0.02 1 36 7 7 TRP HH2 H 6.84 0.02 1 37 7 7 TRP HE3 H 6.91 0.02 1 38 7 7 TRP HZ2 H 6.91 0.02 1 39 8 8 ASN HA H 4.18 0.02 1 40 8 8 ASN HB2 H 2.78 0.02 2 41 8 8 ASN HB3 H 2.44 0.02 2 42 9 9 LYS HA H 4.03 0.02 1 43 9 9 LYS HB2 H 1.82 0.02 2 44 9 9 LYS HB3 H 1.78 0.02 2 45 9 9 LYS HD2 H 1.64 0.02 2 46 9 9 LYS HD3 H 1.64 0.02 2 47 9 9 LYS HE2 H 2.97 0.02 2 48 9 9 LYS HE3 H 2.97 0.02 2 49 9 9 LYS HG2 H 1.32 0.02 2 50 9 9 LYS HG3 H 1.4 0.02 2 51 10 10 ILE HA H 4.23 0.02 1 52 10 10 ILE HB H 2.05 0.02 1 53 10 10 ILE HD1 H 0.59 0.02 1 54 10 10 ILE HG12 H 1.26 0.02 2 55 10 10 ILE HG13 H 1.26 0.02 2 56 10 10 ILE HG2 H 0.8 0.02 1 57 11 11 LEU HA H 4.12 0.02 1 58 11 11 LEU HB2 H 1.67 0.02 2 59 11 11 LEU HB3 H 1.67 0.02 2 60 11 11 LEU HD1 H 1.15 0.02 2 61 11 11 LEU HD2 H 1.05 0.02 2 62 11 11 LEU HG H 1.2 0.02 1 63 12 12 SER HA H 4.35 0.02 1 64 12 12 SER HB2 H 3.91 0.02 2 stop_ save_