data_5544 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N resonance assignments for S100B(beta beta)-Ca2+-TRTK-12 peptide complex ; _BMRB_accession_number 5544 _BMRB_flat_file_name bmr5544.str _Entry_type update _Submission_date 2002-10-01 _Accession_date 2002-10-01 _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 Inman Keith G. . 2 Yang Ruiqing . . 3 Rustandi Richard R. . 4 Miller Kristie E. . 5 Baldisseri Donna M. . 6 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" 562 "13C chemical shifts" 362 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-01-14 update author 'correction of HA's of Ile-5 and Asp-6 of TRTK-12' 2002-12-23 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR structure of S100B bound to the high-affinity target peptide TRTK-12 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12470955 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Inman Keith G. . 2 Yang Ruiqing . . 3 Rustandi Richard R. . 4 Miller Kristine E. . 5 Baldisseri Donna M. . 6 Weber David J. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 324 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1003 _Page_last 1014 _Year 2002 _Details . loop_ _Keyword S100B TRTK-12 CapZ 'S100 proteins' 'calcium-binding protein' NMR 'protein-peptide complex' stop_ save_ ################################## # Molecular system description # ################################## save_system_S100B-TRTK-12_peptide_complex _Saveframe_category molecular_system _Mol_system_name 'Ca2+-loaded S100B(beta beta)-TRTK-12 peptide complex' _Abbreviation_common 'S100B-TRTK-12 peptide complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'S100B subunit 1' $S100B 'S100B subunit 2' $S100B 'TRTK-12 peptide 1' $TRTK-12 'TRTK-12 peptide 2' $TRTK-12 'Ca(II) 1' $CA 'Ca(II) 2' $CA 'Ca(II) 3' $CA 'Ca(II) 4' $CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'S100B subunit 1' 1 'S100B subunit 2' 2 'TRTK-12 peptide 1' 2 'TRTK-12 peptide 2' stop_ loop_ _Biological_function 'Calcium-binding protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_S100B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100B _Abbreviation_common S100B _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; MSELEKAMVALIDVFHQYSG REGDKHKLKKSELKELINNE LSHFLEEIKEQEVVDKVMET LDEDGDGECDFQEFMAFVSM VTTACHEFFEHE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 GLU 4 LEU 5 GLU 6 LYS 7 ALA 8 MET 9 VAL 10 ALA 11 LEU 12 ILE 13 ASP 14 VAL 15 PHE 16 HIS 17 GLN 18 TYR 19 SER 20 GLY 21 ARG 22 GLU 23 GLY 24 ASP 25 LYS 26 HIS 27 LYS 28 LEU 29 LYS 30 LYS 31 SER 32 GLU 33 LEU 34 LYS 35 GLU 36 LEU 37 ILE 38 ASN 39 ASN 40 GLU 41 LEU 42 SER 43 HIS 44 PHE 45 LEU 46 GLU 47 GLU 48 ILE 49 LYS 50 GLU 51 GLN 52 GLU 53 VAL 54 VAL 55 ASP 56 LYS 57 VAL 58 MET 59 GLU 60 THR 61 LEU 62 ASP 63 GLU 64 ASP 65 GLY 66 ASP 67 GLY 68 GLU 69 CYS 70 ASP 71 PHE 72 GLN 73 GLU 74 PHE 75 MET 76 ALA 77 PHE 78 VAL 79 SER 80 MET 81 VAL 82 THR 83 THR 84 ALA 85 CYS 86 HIS 87 GLU 88 PHE 89 PHE 90 GLU 91 HIS 92 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-05 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 15923 "rat S100B" 98.91 91 100.00 100.00 5.02e-44 PDB 1B4C "Solution Structure Of Rat Apo-S100b Using Dipolar Couplings" 100.00 92 100.00 100.00 1.24e-44 PDB 1DT7 "Solution Structure Of The C-Terminal Negative Regulatory Domain Of P53 In A Complex With Ca2+-Bound S100b(Bb)" 100.00 92 100.00 100.00 1.24e-44 PDB 1MQ1 "Ca2+-S100b-Trtk-12 Complex" 98.91 91 97.80 98.90 3.42e-43 PDB 1MWN "Solution Nmr Structure Of S100b Bound To The High-Affinity Target Peptide Trtk-12" 100.00 92 100.00 100.00 1.24e-44 PDB 1QLK "Solution Structure Of Ca(2+)-Loaded Rat S100b (Betabeta) Nmr, 20 Structures" 100.00 92 100.00 100.00 1.24e-44 PDB 1SYM "3-D Solution Structure Of Reduced Apo-S100b From Rat, Nmr, 20 Structures" 100.00 92 100.00 100.00 1.24e-44 PDB 1UWO "Calcium Form Of Human S100b, Nmr, 20 Structures" 98.91 91 97.80 98.90 3.42e-43 PDB 1XYD "Nmr Solution Structure Of Rat Zinc-Calcium-S100b, 20 Structures" 100.00 92 100.00 100.00 1.24e-44 PDB 2H61 "X-Ray Structure Of Human Ca2+-Loaded S100b" 100.00 92 97.83 98.91 7.25e-44 PDB 2K7O "Ca2+-S100b, Refined With Rdcs" 98.91 91 100.00 100.00 5.02e-44 PDB 2PRU "Nmr Structure Of Human Apos100b At 10c" 98.91 91 97.80 98.90 3.42e-43 PDB 3CZT "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 9" 100.00 92 97.83 98.91 7.25e-44 PDB 3D0Y "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 6.5" 100.00 92 97.83 98.91 7.25e-44 PDB 3D10 "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 10.0" 100.00 92 97.83 98.91 7.25e-44 PDB 3HCM "Crystal Structure Of Human S100b In Complex With S45" 100.00 92 97.83 98.91 7.25e-44 DBJ BAB43945 "S100B [Cricetulus griseus]" 100.00 92 97.83 98.91 7.81e-44 DBJ BAE22214 "unnamed protein product [Mus musculus]" 100.00 92 98.91 100.00 2.73e-44 DBJ BAE22413 "unnamed protein product [Mus musculus]" 100.00 92 98.91 100.00 2.73e-44 DBJ BAE36647 "unnamed protein product [Mus musculus]" 100.00 92 98.91 100.00 2.73e-44 DBJ BAE88979 "unnamed protein product [Macaca fascicularis]" 100.00 92 97.83 98.91 7.31e-44 EMBL CAA25567 "unnamed protein product [Rattus norvegicus]" 100.00 92 100.00 100.00 1.24e-44 EMBL CAG46920 "S100B [Homo sapiens]" 100.00 92 97.83 98.91 7.25e-44 GB AAA03075 "S100 beta protein [Mus musculus]" 100.00 92 98.91 100.00 2.73e-44 GB AAA42096 "S100 protein [Rattus norvegicus]" 100.00 92 100.00 100.00 1.24e-44 GB AAA60367 "S100 protein beta subunit [Homo sapiens]" 100.00 92 97.83 98.91 7.25e-44 GB AAH01766 "S100 calcium binding protein B [Homo sapiens]" 100.00 92 97.83 98.91 7.25e-44 GB AAH61178 "S100 protein, beta polypeptide, neural [Mus musculus]" 100.00 92 98.91 100.00 2.73e-44 PRF 2003367B "S-100 protein:SUBUNIT=beta" 100.00 92 97.83 98.91 7.25e-44 REF NP_001076199 "protein S100-B [Oryctolagus cuniculus]" 100.00 92 97.83 98.91 7.25e-44 REF NP_006263 "protein S100-B [Homo sapiens]" 100.00 92 97.83 98.91 7.25e-44 REF NP_033141 "protein S100-B [Mus musculus]" 100.00 92 98.91 100.00 2.73e-44 REF NP_037323 "protein S100-B [Rattus norvegicus]" 100.00 92 100.00 100.00 1.24e-44 REF XP_001098016 "PREDICTED: protein S100-B isoform 3 [Macaca mulatta]" 100.00 92 97.83 98.91 7.31e-44 SP P04271 "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" 100.00 92 97.83 98.91 7.25e-44 SP P04631 "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" 100.00 92 100.00 100.00 1.24e-44 SP P50114 "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" 100.00 92 98.91 100.00 2.73e-44 SP Q6YNR6 "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" 100.00 92 97.83 98.91 7.25e-44 stop_ save_ save_TRTK-12 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'TRTK-12 peptide' _Abbreviation_common TRTK-12 _Molecular_mass . _Mol_thiol_state 'not present' _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 2008-08-19 _Sequence_homology_query_revised_last_date 2003-01-19 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 Thu Jun 9 15:51:10 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 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 $S100B Rat 10116 Eukaryota Metazoa Rattus norvegicus $TRTK-12 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $S100B 'recombinant technology' 'E. coli' . . HMS174 plasmid pET11b $TRTK-12 'chemical synthesis' . . . . . . 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 $S100B 2.2 mM '[U-13C; U-15N]' $TRTK-12 2.6 mM . $CA 5.2 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S100B 2.2 mM [U-2H] $TRTK-12 2.6 mM . $CA 5.2 mM . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.0 loop_ _Task 'data collection' stop_ _Details . save_ save_XPLOR _Saveframe_category software _Name XPLOR _Version 3.851 loop_ _Task calculation refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 n/a temperature 310 1 K 'ionic strength' 25 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'S100B subunit 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 . 2 SER H H 9.84 . . 2 . 2 SER HA H 4.93 . . 3 . 2 SER HB2 H 4.71 . . 4 . 2 SER HB3 H 4.22 . . 5 . 2 SER C C 174.75 . . 6 . 2 SER CA C 57.3 . . 7 . 2 SER CB C 65.26 . . 8 . 2 SER N N 121.15 . . 9 . 3 GLU H H 9.27 . . 10 . 3 GLU HA H 4.2 . . 11 . 3 GLU HB2 H 2.25 . . 12 . 3 GLU HB3 H 2.25 . . 13 . 3 GLU HG2 H 2.56 . . 14 . 3 GLU HG3 H 2.56 . . 15 . 3 GLU C C 180.02 . . 16 . 3 GLU CA C 59.64 . . 17 . 3 GLU CB C 29.17 . . 18 . 3 GLU CG C 36.37 . . 19 . 3 GLU N N 120.50 . . 20 . 4 LEU H H 8.65 . . 21 . 4 LEU HA H 4.21 . . 22 . 4 LEU HB2 H 2.14 . . 23 . 4 LEU HB3 H 2.14 . . 24 . 4 LEU HG H 1.15 . . 25 . 4 LEU HD1 H 1.06 . . 26 . 4 LEU HD2 H 0.97 . . 27 . 4 LEU C C 177.88 . . 28 . 4 LEU CA C 58.11 . . 29 . 4 LEU CB C 42.73 . . 30 . 4 LEU CG C 26.61 . . 31 . 4 LEU CD1 C 24.35 . . 32 . 4 LEU CD2 C 26.61 . . 33 . 4 LEU N N 121.52 . . 34 . 5 GLU H H 8.23 . . 35 . 5 GLU HA H 3.89 . . 36 . 5 GLU HB2 H 2.2 . . 37 . 5 GLU HB3 H 2.2 . . 38 . 5 GLU HG2 H 1.6 . . 39 . 5 GLU HG3 H 1.6 . . 40 . 5 GLU C C 179.13 . . 41 . 5 GLU CA C 59.64 . . 42 . 5 GLU CB C 29.88 . . 43 . 5 GLU CG C 38.08 . . 44 . 5 GLU N N 120.42 . . 45 . 6 LYS H H 8.61 . . 46 . 6 LYS HA H 4.03 . . 47 . 6 LYS HB2 H 1.96 . . 48 . 6 LYS HB3 H 1.96 . . 49 . 6 LYS HG2 H 1.69 . . 50 . 6 LYS HG3 H 1.42 . . 51 . 6 LYS HD2 H 1.69 . . 52 . 6 LYS HD3 H 1.69 . . 53 . 6 LYS HE2 H 2.95 . . 54 . 6 LYS HE3 H 2.95 . . 55 . 6 LYS C C 180.06 . . 56 . 6 LYS CA C 59.98 . . 57 . 6 LYS CB C 32.98 . . 58 . 6 LYS CG C 26.23 . . 59 . 6 LYS CD C 29.61 . . 60 . 6 LYS CE C 41.6 . . 61 . 6 LYS N N 117.52 . . 62 . 7 ALA H H 7.99 . . 63 . 7 ALA HA H 4.28 . . 64 . 7 ALA HB H 1.65 . . 65 . 7 ALA C C 180.53 . . 66 . 7 ALA CA C 54.95 . . 67 . 7 ALA CB C 18.16 . . 68 . 7 ALA N N 123.93 . . 69 . 8 MET H H 7.99 . . 70 . 8 MET HA H 3.89 . . 71 . 8 MET HB2 H 2.47 . . 72 . 8 MET HB3 H 2.16 . . 73 . 8 MET HG2 H 2.94 . . 74 . 8 MET HG3 H 2.7 . . 75 . 8 MET HE H 1.87 . . 76 . 8 MET C C 178.97 . . 77 . 8 MET CA C 60.58 . . 78 . 8 MET CB C 33.16 . . 79 . 8 MET CG C 32.1 . . 80 . 8 MET CE C 17.38 . . 81 . 8 MET N N 117.68 . . 82 . 9 VAL H H 7.99 . . 83 . 9 VAL HA H 3.67 . . 84 . 9 VAL HB H 2.23 . . 85 . 9 VAL HG1 H 1.24 . . 86 . 9 VAL HG2 H 0.97 . . 87 . 9 VAL C C 177.88 . . 88 . 9 VAL CA C 66.73 . . 89 . 9 VAL CB C 31.86 . . 90 . 9 VAL CG1 C 23.6 . . 91 . 9 VAL CG2 C 21.73 . . 92 . 9 VAL N N 117.31 . . 93 . 10 ALA H H 8.18 . . 94 . 10 ALA HA H 4.28 . . 95 . 10 ALA HB H 1.7 . . 96 . 10 ALA C C 180.53 . . 97 . 10 ALA CA C 55.42 . . 98 . 10 ALA CB C 18.63 . . 99 . 10 ALA N N 123.4 . . 100 . 11 LEU H H 7.99 . . 101 . 11 LEU HA H 4.19 . . 102 . 11 LEU HB2 H 2.63 . . 103 . 11 LEU HB3 H 2.63 . . 104 . 11 LEU HG H 2.47 . . 105 . 11 LEU HD1 H 0.91 . . 106 . 11 LEU HD2 H 0.91 . . 107 . 11 LEU C C 178.81 . . 108 . 11 LEU CA C 58.87 . . 109 . 11 LEU CB C 42 . . 110 . 11 LEU CG C 26.25 . . 111 . 11 LEU CD1 C 25.88 . . 112 . 11 LEU CD2 C 24.38 . . 113 . 11 LEU N N 117.48 . . 114 . 12 ILE H H 7.42 . . 115 . 12 ILE HA H 3.67 . . 116 . 12 ILE HB H 2.14 . . 117 . 12 ILE HG12 H 1.6 . . 118 . 12 ILE HG13 H 0.88 . . 119 . 12 ILE HG2 H 0.88 . . 120 . 12 ILE HD1 H 0.79 . . 121 . 12 ILE C C 178.34 . . 122 . 12 ILE CA C 65.98 . . 123 . 12 ILE CB C 38.6 . . 124 . 12 ILE CG1 C 23.2 . . 125 . 12 ILE CG2 C 17.98 . . 126 . 12 ILE CD1 C 13.48 . . 127 . 12 ILE N N 118.61 . . 128 . 13 ASP H H 8.85 . . 129 . 13 ASP HA H 4.55 . . 130 . 13 ASP HB2 H 2.85 . . 131 . 13 ASP HB3 H 2.85 . . 132 . 13 ASP C C 180.22 . . 133 . 13 ASP CA C 57.77 . . 134 . 13 ASP CB C 40.89 . . 135 . 13 ASP N N 120.99 . . 136 . 14 VAL H H 9.04 . . 137 . 14 VAL HA H 4.12 . . 138 . 14 VAL HB H 2.41 . . 139 . 14 VAL HG1 H 1.42 . . 140 . 14 VAL HG2 H 1.33 . . 141 . 14 VAL C C 178.5 . . 142 . 14 VAL CA C 66.35 . . 143 . 14 VAL CB C 31.11 . . 144 . 14 VAL CG1 C 22.1 . . 145 . 14 VAL CG2 C 23.6 . . 146 . 14 VAL N N 121.2 . . 147 . 15 PHE H H 7.7 . . 148 . 15 PHE HA H 3.45 . . 149 . 15 PHE HB2 H 3.13 . . 150 . 15 PHE HB3 H 2.8 . . 151 . 15 PHE C C 177.88 . . 152 . 15 PHE CA C 62.92 . . 153 . 15 PHE CB C 39.02 . . 154 . 15 PHE N N 120.54 . . 155 . 16 HIS H H 8.13 . . 156 . 16 HIS HA H 4.71 . . 157 . 16 HIS HB2 H 3.29 . . 158 . 16 HIS HB3 H 3.29 . . 159 . 16 HIS C C 178.03 . . 160 . 16 HIS CA C 58.23 . . 161 . 16 HIS CB C 28.94 . . 162 . 16 HIS N N 117.08 . . 163 . 17 GLN H H 8.37 . . 164 . 17 GLN HA H 4.03 . . 165 . 17 GLN HB2 H 2.41 . . 166 . 17 GLN HB3 H 2.14 . . 167 . 17 GLN HG2 H 2.41 . . 168 . 17 GLN HG3 H 2.14 . . 169 . 17 GLN HE21 H 7.16 . . 170 . 17 GLN HE22 H 6.78 . . 171 . 17 GLN C C 177.88 . . 172 . 17 GLN CA C 58.48 . . 173 . 17 GLN CB C 28.11 . . 174 . 17 GLN CG C 33.73 . . 175 . 17 GLN N N 122.05 . . 176 . 17 GLN NE2 N 111.3 . . 177 . 18 TYR H H 7.23 . . 178 . 18 TYR HA H 4.06 . . 179 . 18 TYR HB2 H 2.63 . . 180 . 18 TYR HB3 H 2.47 . . 181 . 18 TYR C C 176.47 . . 182 . 18 TYR CA C 60.81 . . 183 . 18 TYR CB C 40.42 . . 184 . 18 TYR N N 115.78 . . 185 . 19 SER H H 8.89 . . 186 . 19 SER HA H 4 . . 187 . 19 SER HB2 H 3.67 . . 188 . 19 SER HB3 H 3.67 . . 189 . 19 SER C C 180.69 . . 190 . 19 SER CA C 61.75 . . 191 . 19 SER CB C 61.28 . . 192 . 19 SER N N 115.45 . . 193 . 20 GLY H H 7.56 . . 194 . 20 GLY HA2 H 4.06 . . 195 . 20 GLY HA3 H 3.84 . . 196 . 20 GLY C C 173.66 . . 197 . 20 GLY CA C 45.58 . . 198 . 20 GLY N N 110.68 . . 199 . 21 ARG H H 7.08 . . 200 . 21 ARG HA H 4.03 . . 201 . 21 ARG HB2 H 2.23 . . 202 . 21 ARG HB3 H 2.05 . . 203 . 21 ARG HG2 H 1.87 . . 204 . 21 ARG HG3 H 1.69 . . 205 . 21 ARG HD2 H 3.31 . . 206 . 21 ARG HD3 H 3.31 . . 207 . 21 ARG C C 177.56 . . 208 . 21 ARG CB C 30.73 . . 209 . 21 ARG CG C 28.48 . . 210 . 21 ARG CD C 44.23 . . 211 . 21 ARG N N 121.66 . . 212 . 22 GLU H H 9.42 . . 213 . 22 GLU HA H 4.68 . . 214 . 22 GLU HB2 H 2.02 . . 215 . 22 GLU HB3 H 1.69 . . 216 . 22 GLU HG2 H 2.18 . . 217 . 22 GLU HG3 H 2.18 . . 218 . 22 GLU CA C 54.75 . . 219 . 22 GLU CB C 35.25 . . 220 . 22 GLU CG C 36.75 . . 221 . 22 GLU N N 116.66 . . 222 . 25 LYS HA H 4.48 . . 223 . 25 LYS HB2 H 1.87 . . 224 . 25 LYS HB3 H 1.69 . . 225 . 25 LYS HG2 H 1.42 . . 226 . 25 LYS HG3 H 1.42 . . 227 . 25 LYS HD2 H 1.69 . . 228 . 25 LYS HD3 H 1.69 . . 229 . 25 LYS HE2 H 3.04 . . 230 . 25 LYS HE3 H 3.04 . . 231 . 25 LYS C C 176.78 . . 232 . 25 LYS CA C 58.11 . . 233 . 25 LYS CB C 31.48 . . 234 . 25 LYS CG C 25.11 . . 235 . 25 LYS CD C 29.23 . . 236 . 25 LYS CE C 41.98 . . 237 . 26 HIS H H 9.56 . . 238 . 26 HIS HA H 4.88 . . 239 . 26 HIS HB2 H 3.67 . . 240 . 26 HIS HB3 H 3.29 . . 241 . 26 HIS C C 173.19 . . 242 . 26 HIS CA C 55.19 . . 243 . 26 HIS CB C 30.58 . . 244 . 26 HIS N N 118.84 . . 245 . 27 LYS H H 7.06 . . 246 . 27 LYS HA H 5.04 . . 247 . 27 LYS HB2 H 1.7 . . 248 . 27 LYS HB3 H 1.7 . . 249 . 27 LYS HG2 H 1.42 . . 250 . 27 LYS HG3 H 1.32 . . 251 . 27 LYS HE2 H 2.98 . . 252 . 27 LYS HE3 H 2.98 . . 253 . 27 LYS C C 175.06 . . 254 . 27 LYS CA C 55.19 . . 255 . 27 LYS CB C 39.02 . . 256 . 27 LYS CE C 42.18 . . 257 . 27 LYS N N 115.07 . . 258 . 28 LEU H H 9.51 . . 259 . 28 LEU HA H 5.11 . . 260 . 28 LEU HB2 H 1.15 . . 261 . 28 LEU HB3 H 1.15 . . 262 . 28 LEU HG H 0.79 . . 263 . 28 LEU HD1 H 0.44 . . 264 . 28 LEU HD2 H 0.35 . . 265 . 28 LEU C C 176.16 . . 266 . 28 LEU CA C 52.86 . . 267 . 28 LEU CB C 43.85 . . 268 . 28 LEU CG C 27.95 . . 269 . 28 LEU CD1 C 23.23 . . 270 . 28 LEU CD2 C 25.11 . . 271 . 28 LEU N N 124.81 . . 272 . 29 LYS H H 9.75 . . 273 . 29 LYS HA H 4.66 . . 274 . 29 LYS HB2 H 1.96 . . 275 . 29 LYS HB3 H 1.96 . . 276 . 29 LYS HG2 H 1.69 . . 277 . 29 LYS HG3 H 1.60 . . 278 . 29 LYS HE2 H 2.95 . . 279 . 29 LYS HE3 H 2.95 . . 280 . 29 LYS C C 177.88 . . 281 . 29 LYS CA C 55.15 . . 282 . 29 LYS CB C 32.98 . . 283 . 29 LYS CG C 23.98 . . 284 . 29 LYS CD C 29.98 . . 285 . 29 LYS CE C 41.6 . . 286 . 29 LYS N N 124.81 . . 287 . 30 LYS H H 9.04 . . 288 . 30 LYS HA H 3.67 . . 289 . 30 LYS HB2 H 1.96 . . 290 . 30 LYS HB3 H 1.78 . . 291 . 30 LYS HG2 H 1.24 . . 292 . 30 LYS HG3 H 1.24 . . 293 . 30 LYS HD2 H 1.78 . . 294 . 30 LYS HD3 H 1.78 . . 295 . 30 LYS HE2 H 3.0 . . 296 . 30 LYS HE3 H 3.0 . . 297 . 30 LYS C C 177.88 . . 298 . 30 LYS CA C 62.6 . . 299 . 30 LYS CB C 32.23 . . 300 . 30 LYS CG C 28.11 . . 301 . 30 LYS CD C 29.64 . . 302 . 30 LYS CE C 42.6 . . 303 . 30 LYS N N 122.07 . . 304 . 31 SER H H 8.08 . . 305 . 31 SER HA H 3.95 . . 306 . 31 SER HB2 H 3.9 . . 307 . 31 SER HB3 H 3.9 . . 308 . 31 SER C C 177.41 . . 309 . 31 SER CA C 61.05 . . 310 . 31 SER CB C 61.1 . . 311 . 31 SER N N 111.16 . . 312 . 32 GLU H H 6.56 . . 313 . 32 GLU HA H 4.3 . . 314 . 32 GLU HB2 H 2.14 . . 315 . 32 GLU HB3 H 2.14 . . 316 . 32 GLU HG2 H 2.23 . . 317 . 32 GLU HG3 H 2.05 . . 318 . 32 GLU C C 177.88 . . 319 . 32 GLU CA C 58.86 . . 320 . 32 GLU CB C 31.48 . . 321 . 32 GLU CG C 36.73 . . 322 . 32 GLU N N 123.67 . . 323 . 33 LEU H H 8.42 . . 324 . 33 LEU HA H 3.94 . . 325 . 33 LEU HB2 H 1.6 . . 326 . 33 LEU HB3 H 1.24 . . 327 . 33 LEU HG H 1.33 . . 328 . 33 LEU HD1 H 0.62 . . 329 . 33 LEU HD2 H 0.62 . . 330 . 33 LEU C C 177.88 . . 331 . 33 LEU CA C 57.73 . . 332 . 33 LEU CB C 41.98 . . 333 . 33 LEU CG C 26.23 . . 334 . 33 LEU CD1 C 26.23 . . 335 . 33 LEU N N 120.15 . . 336 . 34 LYS H H 8.32 . . 337 . 34 LYS HA H 3.67 . . 338 . 34 LYS HB2 H 1.96 . . 339 . 34 LYS HB3 H 1.77 . . 340 . 34 LYS HG2 H 1.33 . . 341 . 34 LYS HG3 H 1.33 . . 342 . 34 LYS HD2 H 1.78 . . 343 . 34 LYS HD3 H 1.78 . . 344 . 34 LYS HE2 H 2.95 . . 345 . 34 LYS HE3 H 2.95 . . 346 . 34 LYS C C 177.25 . . 347 . 34 LYS CA C 60.36 . . 348 . 34 LYS CB C 32.61 . . 349 . 34 LYS CG C 24.73 . . 350 . 34 LYS CD C 29.61 . . 351 . 34 LYS CE C 41.98 . . 352 . 34 LYS N N 118.62 . . 353 . 35 GLU H H 7.32 . . 354 . 35 GLU HA H 4.03 . . 355 . 35 GLU HB2 H 2.14 . . 356 . 35 GLU HB3 H 2.14 . . 357 . 35 GLU HG2 H 2.41 . . 358 . 35 GLU HG3 H 2.41 . . 359 . 35 GLU C C 178.03 . . 360 . 35 GLU CA C 59.23 . . 361 . 35 GLU CB C 29.61 . . 362 . 35 GLU CG C 36.36 . . 363 . 35 GLU N N 116.74 . . 364 . 36 LEU H H 7.89 . . 365 . 36 LEU HA H 2.59 . . 366 . 36 LEU HB2 H 1.6 . . 367 . 36 LEU HB3 H 1.06 . . 368 . 36 LEU HG H 1.06 . . 369 . 36 LEU HD1 H 0.79 . . 370 . 36 LEU HD2 H 0.7 . . 371 . 36 LEU C C 175.33 . . 372 . 36 LEU CA C 59.61 . . 373 . 36 LEU CB C 41.98 . . 374 . 36 LEU CG C 28.11 . . 375 . 36 LEU CD1 C 24.35 . . 376 . 36 LEU CD2 C 28.11 . . 377 . 36 LEU N N 123.57 . . 378 . 37 ILE H H 8.27 . . 379 . 37 ILE HA H 3.49 . . 380 . 37 ILE HB H 1.87 . . 381 . 37 ILE HG12 H 1.96 . . 382 . 37 ILE HG13 H 1.06 . . 383 . 37 ILE HG2 H 1.33 . . 384 . 37 ILE HD1 H 0.79 . . 385 . 37 ILE C C 178.5 . . 386 . 37 ILE CA C 66.35 . . 387 . 37 ILE CB C 38.6 . . 388 . 37 ILE CG1 C 30.98 . . 389 . 37 ILE CG2 C 17.6 . . 390 . 37 ILE CD1 C 14.6 . . 391 . 37 ILE N N 121.02 . . 392 . 38 ASN H H 8.37 . . 393 . 38 ASN HA H 4.66 . . 394 . 38 ASN HB2 H 2.8 . . 395 . 38 ASN HB3 H 2.8 . . 396 . 38 ASN HD21 H 7.45 . . 397 . 38 ASN HD22 H 7.1 . . 398 . 38 ASN C C 177.72 . . 399 . 38 ASN CA C 54.72 . . 400 . 38 ASN CB C 37.14 . . 401 . 38 ASN N N 118.02 . . 402 . 38 ASN ND2 N 107.2 . . 403 . 39 ASN H H 8.23 . . 404 . 39 ASN HA H 4.82 . . 405 . 39 ASN HB2 H 3.24 . . 406 . 39 ASN HB3 H 2.74 . . 407 . 39 ASN HD21 H 8.02 . . 408 . 39 ASN HD22 H 7.15 . . 409 . 39 ASN C C 177.41 . . 410 . 39 ASN CA C 54.95 . . 411 . 39 ASN CB C 40.42 . . 412 . 39 ASN N N 115.18 . . 413 . 39 ASN ND2 N 113.99 . . 414 . 40 GLU H H 8.51 . . 415 . 40 GLU HA H 5.07 . . 416 . 40 GLU HB2 H 2.02 . . 417 . 40 GLU HB3 H 2.02 . . 418 . 40 GLU HG2 H 2.57 . . 419 . 40 GLU HG3 H 2.34 . . 420 . 40 GLU C C 176.0 . . 421 . 40 GLU CA C 55.5 . . 422 . 40 GLU CB C 30.75 . . 423 . 40 GLU CG C 34.87 . . 424 . 40 GLU N N 114.1 . . 425 . 41 LEU H H 7.7 . . 426 . 41 LEU HA H 5.38 . . 427 . 41 LEU HB2 H 2.14 . . 428 . 41 LEU HB3 H 2.14 . . 429 . 41 LEU HG H 1.06 . . 430 . 41 LEU HD1 H 0.79 . . 431 . 41 LEU HD2 H 1.06 . . 432 . 41 LEU C C 177.72 . . 433 . 41 LEU CA C 54.36 . . 434 . 41 LEU CB C 41.98 . . 435 . 41 LEU CG C 26.98 . . 436 . 41 LEU CD1 C 26.61 . . 437 . 41 LEU CD2 C 25.1 . . 438 . 41 LEU N N 120.537 . . 439 . 42 SER H H 7.27 . . 440 . 42 SER HA H 4.55 . . 441 . 42 SER HB2 H 3.89 . . 442 . 42 SER HB3 H 3.89 . . 443 . 42 SER C C 175.53 . . 444 . 42 SER CA C 60.11 . . 445 . 42 SER CB C 63.86 . . 446 . 42 SER N N 113.95 . . 447 . 43 HIS H H 9.99 . . 448 . 43 HIS HA H 4.6 . . 449 . 43 HIS HB2 H 3.13 . . 450 . 43 HIS HB3 H 2.82 . . 451 . 43 HIS C C 175.84 . . 452 . 43 HIS CA C 58.47 . . 453 . 43 HIS CB C 27.3 . . 454 . 43 HIS N N 119.61 . . 455 . 44 PHE H H 7.61 . . 456 . 44 PHE HA H 5.1 . . 457 . 44 PHE HB2 H 2.88 . . 458 . 44 PHE HB3 H 3.05 . . 459 . 44 PHE C C 174.59 . . 460 . 44 PHE CA C 56.83 . . 461 . 44 PHE CB C 40.89 . . 462 . 45 LEU H H 8.27 . . 463 . 45 LEU HA H 4.84 . . 464 . 45 LEU HB2 H 1.63 . . 465 . 45 LEU HB3 H 1.32 . . 466 . 45 LEU HG H 1.53 . . 467 . 45 LEU HD1 H 0.23 . . 468 . 45 LEU HD2 H 0.23 . . 469 . 45 LEU C C 176.47 . . 470 . 45 LEU CA C 53.25 . . 471 . 45 LEU CB C 44.63 . . 472 . 45 LEU CG C 27.3 . . 473 . 45 LEU CD1 C 23.25 . . 474 . 45 LEU CD2 C 23.25 . . 475 . 45 LEU N N 119.47 . . 476 . 46 GLU H H 8.18 . . 477 . 46 GLU HA H 4.12 . . 478 . 46 GLU HB2 H 2.23 . . 479 . 46 GLU HB3 H 2.05 . . 480 . 46 GLU HG2 H 2.5 . . 481 . 46 GLU HG3 H 2.32 . . 482 . 46 GLU C C 175.69 . . 483 . 46 GLU CA C 56.61 . . 484 . 46 GLU CB C 30.73 . . 485 . 46 GLU CG C 36.36 . . 486 . 46 GLU N N 121.4 . . 487 . 47 GLU H H 8.27 . . 488 . 47 GLU HA H 4.3 . . 489 . 47 GLU HB2 H 2.05 . . 490 . 47 GLU HB3 H 1.87 . . 491 . 47 GLU HG2 H 2.23 . . 492 . 47 GLU HG3 H 2.23 . . 493 . 47 GLU C C 177.41 . . 494 . 47 GLU CA C 56.61 . . 495 . 47 GLU CB C 30.73 . . 496 . 47 GLU CG C 35.98 . . 497 . 47 GLU N N 123.7 . . 498 . 48 ILE H H 9.75 . . 499 . 48 ILE HA H 4.03 . . 500 . 48 ILE HB H 1.69 . . 501 . 48 ILE HG12 H 1.78 . . 502 . 48 ILE HG13 H 1.78 . . 503 . 48 ILE HG2 H 0.7 . . 504 . 48 ILE HD1 H 0.53 . . 505 . 48 ILE C C 176.31 . . 506 . 48 ILE CA C 62.23 . . 507 . 48 ILE CB C 38.23 . . 508 . 48 ILE CG1 C 27.36 . . 509 . 48 ILE CG2 C 18.73 . . 510 . 48 ILE CD1 C 14.23 . . 511 . 48 ILE N N 125.91 . . 512 . 49 LYS H H 8.85 . . 513 . 49 LYS HA H 4.57 . . 514 . 49 LYS HB2 H 1.96 . . 515 . 49 LYS HB3 H 1.78 . . 516 . 49 LYS HG2 H 1.42 . . 517 . 49 LYS HG3 H 1.42 . . 518 . 49 LYS HD2 H 1.78 . . 519 . 49 LYS HD3 H 1.78 . . 520 . 49 LYS HE2 H 3.04 . . 521 . 49 LYS HE3 H 3.04 . . 522 . 49 LYS C C 176.16 . . 523 . 49 LYS CA C 56.23 . . 524 . 49 LYS CB C 34.33 . . 525 . 49 LYS CG C 24.73 . . 526 . 49 LYS CD C 28.86 . . 527 . 49 LYS CE C 41.98 . . 528 . 49 LYS N N 127.38 . . 529 . 50 GLU H H 7.56 . . 530 . 50 GLU HA H 4.66 . . 531 . 50 GLU HB2 H 2.32 . . 532 . 50 GLU HB3 H 1.96 . . 533 . 50 GLU HG2 H 2.32 . . 534 . 50 GLU HG3 H 2.32 . . 535 . 50 GLU C C 176.78 . . 536 . 50 GLU CA C 55.48 . . 537 . 50 GLU CB C 31.48 . . 538 . 50 GLU CG C 35.98 . . 539 . 50 GLU N N 119.1 . . 540 . 51 GLN H H 8.89 . . 541 . 51 GLN HA H 3.76 . . 542 . 51 GLN HB2 H 2.23 . . 543 . 51 GLN HB3 H 1.96 . . 544 . 51 GLN HG2 H 2.5 . . 545 . 51 GLN HG3 H 2.5 . . 546 . 51 GLN HE21 H 7.95 . . 547 . 51 GLN HE22 H 6.45 . . 548 . 51 GLN C C 177.09 . . 549 . 51 GLN CA C 58.11 . . 550 . 51 GLN CB C 28.11 . . 551 . 51 GLN CG C 32.98 . . 552 . 51 GLN N N 126.09 . . 553 . 51 GLN NE2 N 113.6 . . 554 . 52 GLU H H 9.23 . . 555 . 52 GLU HA H 4.13 . . 556 . 52 GLU HB2 H 2.02 . . 557 . 52 GLU HB3 H 2.11 . . 558 . 52 GLU HG2 H 2.42 . . 559 . 52 GLU HG3 H 2.42 . . 560 . 52 GLU C C 178.81 . . 561 . 52 GLU CA C 59.62 . . 562 . 52 GLU CB C 29.25 . . 563 . 52 GLU CG C 36.37 . . 564 . 52 GLU N N 117.29 . . 565 . 53 VAL H H 7.13 . . 566 . 53 VAL HA H 3.58 . . 567 . 53 VAL HB H 1.96 . . 568 . 53 VAL HG1 H 0.97 . . 569 . 53 VAL HG2 H 0.35 . . 570 . 53 VAL C C 177.41 . . 571 . 53 VAL CA C 66.35 . . 572 . 53 VAL CB C 31.48 . . 573 . 53 VAL CG1 C 22.48 . . 574 . 53 VAL CG2 C 20.23 . . 575 . 53 VAL N N 118.51 . . 576 . 54 VAL H H 6.89 . . 577 . 54 VAL HA H 3.33 . . 578 . 54 VAL HB H 2.08 . . 579 . 54 VAL HG1 H 0.99 . . 580 . 54 VAL HG2 H 0.99 . . 581 . 54 VAL C C 177.41 . . 582 . 54 VAL CA C 66.35 . . 583 . 54 VAL CB C 31.11 . . 584 . 54 VAL CG1 C 23.6 . . 585 . 54 VAL CG2 C 20.98 . . 586 . 54 VAL N N 119.14 . . 587 . 55 ASP H H 8.32 . . 588 . 55 ASP HA H 4.11 . . 589 . 55 ASP HB2 H 2.63 . . 590 . 55 ASP HB3 H 2.63 . . 591 . 55 ASP C C 178.81 . . 592 . 55 ASP CA C 58 . . 593 . 55 ASP CB C 39.72 . . 594 . 55 ASP N N 121.02 . . 595 . 56 LYS H H 7.56 . . 596 . 56 LYS HA H 4.12 . . 597 . 56 LYS HB2 H 1.96 . . 598 . 56 LYS HB3 H 1.96 . . 599 . 56 LYS HG2 H 1.6 . . 600 . 56 LYS HG3 H 1.6 . . 601 . 56 LYS HD2 H 2.14 . . 602 . 56 LYS HD3 H 1.78 . . 603 . 56 LYS HE2 H 2.95 . . 604 . 56 LYS HE3 H 2.95 . . 605 . 56 LYS C C 179.91 . . 606 . 56 LYS CA C 58.86 . . 607 . 56 LYS CB C 32.23 . . 608 . 56 LYS CG C 25.11 . . 609 . 56 LYS CD C 28.86 . . 610 . 56 LYS CE C 41.98 . . 611 . 56 LYS N N 121.35 . . 612 . 57 VAL H H 8.46 . . 613 . 57 VAL HA H 3.49 . . 614 . 57 VAL HB H 1.96 . . 615 . 57 VAL HG1 H 0.79 . . 616 . 57 VAL HG2 H 0.7 . . 617 . 57 VAL C C 177.72 . . 618 . 57 VAL CA C 67.1 . . 619 . 57 VAL CB C 31.48 . . 620 . 57 VAL CG1 C 23.6 . . 621 . 57 VAL CG2 C 22.1 . . 622 . 57 VAL N N 122.49 . . 623 . 58 MET H H 8.32 . . 624 . 58 MET HA H 4.3 . . 625 . 58 MET HB2 H 2.23 . . 626 . 58 MET HB3 H 1.87 . . 627 . 58 MET HG2 H 2.41 . . 628 . 58 MET HG3 H 2.41 . . 629 . 58 MET HE H 1.89 . . 630 . 58 MET C C 177.56 . . 631 . 58 MET CA C 57.73 . . 632 . 58 MET CB C 30.73 . . 633 . 58 MET CG C 32.23 . . 634 . 58 MET CE C 17.8 . . 635 . 58 MET N N 118.62 . . 636 . 59 GLU H H 8.18 . . 637 . 59 GLU HA H 4.03 . . 638 . 59 GLU HB2 H 2.32 . . 639 . 59 GLU HB3 H 2.32 . . 640 . 59 GLU HG2 H 2.59 . . 641 . 59 GLU HG3 H 2.59 . . 642 . 59 GLU C C 178.59 . . 643 . 59 GLU CA C 59.23 . . 644 . 59 GLU CB C 29.23 . . 645 . 59 GLU CG C 36.36 . . 646 . 59 GLU N N 117.92 . . 647 . 60 THR H H 7.66 . . 648 . 60 THR HA H 4.12 . . 649 . 60 THR HB H 4.39 . . 650 . 60 THR HG2 H 1.42 . . 651 . 60 THR C C 175.22 . . 652 . 60 THR CA C 65.98 . . 653 . 60 THR CB C 69.35 . . 654 . 60 THR CG2 C 20.98 . . 655 . 60 THR N N 114.65 . . 656 . 61 LEU H H 7.61 . . 657 . 61 LEU HA H 4.39 . . 658 . 61 LEU HB2 H 1.6 . . 659 . 61 LEU HB3 H 1.7 . . 660 . 61 LEU HG H 2.14 . . 661 . 61 LEU HD1 H 0.7 . . 662 . 61 LEU HD2 H 0.97 . . 663 . 61 LEU C C 178.34 . . 664 . 61 LEU CA C 55.48 . . 665 . 61 LEU CB C 43.48 . . 666 . 61 LEU CG C 26.23 . . 667 . 61 LEU CD1 C 25.48 . . 668 . 61 LEU CD2 C 22.1 . . 669 . 61 LEU N N 119.74 . . 670 . 62 ASP H H 8.08 . . 671 . 62 ASP HA H 4.57 . . 672 . 62 ASP HB2 H 2.8 . . 673 . 62 ASP HB3 H 2.42 . . 674 . 62 ASP C C 176.47 . . 675 . 62 ASP CA C 54.48 . . 676 . 62 ASP CB C 39.72 . . 677 . 62 ASP N N 116.8 . . 678 . 63 GLU H H 8.99 . . 679 . 63 GLU HA H 4.3 . . 680 . 63 GLU HB2 H 2.23 . . 681 . 63 GLU HB3 H 2.23 . . 682 . 63 GLU HG2 H 2.41 . . 683 . 63 GLU HG3 H 2.35 . . 684 . 63 GLU C C 177.88 . . 685 . 63 GLU CA C 57.23 . . 686 . 63 GLU CB C 30.73 . . 687 . 63 GLU CG C 35.98 . . 688 . 63 GLU N N 130.2 . . 689 . 64 ASP H H 8.18 . . 690 . 64 ASP HA H 4.74 . . 691 . 64 ASP HB2 H 3.1 . . 692 . 64 ASP HB3 H 2.63 . . 693 . 64 ASP C C 178.34 . . 694 . 64 ASP CA C 53.31 . . 695 . 64 ASP CB C 39.95 . . 696 . 64 ASP N N 116.1 . . 697 . 65 GLY H H 7.56 . . 698 . 65 GLY HA2 H 3.95 . . 699 . 65 GLY HA3 H 3.84 . . 700 . 65 GLY C C 175.22 . . 701 . 65 GLY CA C 47.45 . . 702 . 65 GLY N N 109.23 . . 703 . 66 ASP H H 8.32 . . 704 . 66 ASP HA H 4.58 . . 705 . 66 ASP HB2 H 3.13 . . 706 . 66 ASP HB3 H 2.52 . . 707 . 66 ASP C C 177.56 . . 708 . 66 ASP CA C 53.55 . . 709 . 66 ASP CB C 40.19 . . 710 . 66 ASP N N 121.02 . . 711 . 67 GLY H H 10.22 . . 712 . 67 GLY HA2 H 4.11 . . 713 . 67 GLY HA3 H 3.45 . . 714 . 67 GLY C C 172.72 . . 715 . 67 GLY CA C 45.81 . . 716 . 67 GLY N N 113.92 . . 717 . 68 GLU H H 7.89 . . 718 . 68 GLU HA H 4.66 . . 719 . 68 GLU HB2 H 2.16 . . 720 . 68 GLU HB3 H 1.45 . . 721 . 68 GLU HG2 H 2.08 . . 722 . 68 GLU HG3 H 2.08 . . 723 . 68 GLU C C 174.91 . . 724 . 68 GLU CA C 55.12 . . 725 . 68 GLU CB C 34.5 . . 726 . 68 GLU CG C 36.75 . . 727 . 68 GLU N N 118.83 . . 728 . 69 CYS H H 9.51 . . 729 . 69 CYS HA H 5.75 . . 730 . 69 CYS HB2 H 3.29 . . 731 . 69 CYS HB3 H 2.42 . . 732 . 69 CYS C C 174.91 . . 733 . 69 CYS CA C 56.83 . . 734 . 69 CYS CB C 27.77 . . 735 . 69 CYS N N 124.79 . . 736 . 70 ASP H H 9.8 . . 737 . 70 ASP HA H 5.2 . . 738 . 70 ASP HB2 H 3.51 . . 739 . 70 ASP HB3 H 2.96 . . 740 . 70 ASP C C 175.69 . . 741 . 70 ASP CA C 53.08 . . 742 . 70 ASP CB C 40.19 . . 743 . 70 ASP N N 132.01 . . 744 . 71 PHE H H 8.94 . . 745 . 71 PHE HA H 3.02 . . 746 . 71 PHE HB2 H 2.42 . . 747 . 71 PHE HB3 H 2.14 . . 748 . 71 PHE C C 176.63 . . 749 . 71 PHE CA C 63.16 . . 750 . 71 PHE CB C 38.78 . . 751 . 71 PHE N N 119.1 . . 752 . 72 GLN H H 7.99 . . 753 . 72 GLN HA H 3.76 . . 754 . 72 GLN HB2 H 2.23 . . 755 . 72 GLN HB3 H 2.23 . . 756 . 72 GLN HG2 H 2.5 . . 757 . 72 GLN HG3 H 2.5 . . 758 . 72 GLN HE21 H 7.65 . . 759 . 72 GLN HE22 H 6.82 . . 760 . 72 GLN C C 180.06 . . 761 . 72 GLN CA C 59.98 . . 762 . 72 GLN CB C 28.48 . . 763 . 72 GLN CG C 34.48 . . 764 . 72 GLN N N 119.46 . . 765 . 72 GLN NE2 N 112.8 . . 766 . 73 GLU H H 8.65 . . 767 . 73 GLU HA H 4.21 . . 768 . 73 GLU HB2 H 2.32 . . 769 . 73 GLU HB3 H 2.32 . . 770 . 73 GLU HG2 H 2.59 . . 771 . 73 GLU HG3 H 2.32 . . 772 . 73 GLU C C 179.28 . . 773 . 73 GLU CA C 58.86 . . 774 . 73 GLU CB C 29.23 . . 775 . 73 GLU CG C 36.73 . . 776 . 73 GLU N N 123.58 . . 777 . 74 PHE H H 8.8 . . 778 . 74 PHE HA H 4.17 . . 779 . 74 PHE HB2 H 3.13 . . 780 . 74 PHE HB3 H 3.02 . . 781 . 74 PHE C C 177.72 . . 782 . 74 PHE CA C 60.58 . . 783 . 74 PHE CB C 38.25 . . 784 . 74 PHE N N 123.03 . . 785 . 75 MET H H 8.16 . . 786 . 75 MET HA H 4.27 . . 787 . 75 MET HB2 H 2.24 . . 788 . 75 MET HB3 H 1.92 . . 789 . 75 MET HG2 H 1.77 . . 790 . 75 MET HG3 H 2.41 . . 791 . 75 MET HE H 1.7 . . 792 . 75 MET C C 180.38 . . 793 . 75 MET CA C 55.19 . . 794 . 75 MET CB C 28.7 . . 795 . 75 MET CG C 32.29 . . 796 . 75 MET CE C 14.6 . . 797 . 75 MET N N 119.47 . . 798 . 76 ALA H H 7.7 . . 799 . 76 ALA HA H 4.19 . . 800 . 76 ALA HB H 1.69 . . 801 . 76 ALA C C 180.69 . . 802 . 76 ALA CA C 55.42 . . 803 . 76 ALA CB C 17.45 . . 804 . 76 ALA N N 126.65 . . 805 . 77 PHE H H 7.7 . . 806 . 77 PHE HA H 4.44 . . 807 . 77 PHE HB2 H 3.4 . . 808 . 77 PHE HB3 H 3.4 . . 809 . 77 PHE C C 176.94 . . 810 . 77 PHE CA C 60.11 . . 811 . 77 PHE CB C 38.08 . . 812 . 77 PHE N N 122.27 . . 813 . 78 VAL H H 8.7 . . 814 . 78 VAL HA H 2.95 . . 815 . 78 VAL HB H 1.87 . . 816 . 78 VAL HG1 H 0.7 . . 817 . 78 VAL HG2 H 0.35 . . 818 . 78 VAL C C 180.22 . . 819 . 78 VAL CA C 66.73 . . 820 . 78 VAL CB C 31.48 . . 821 . 78 VAL CG1 C 20.6 . . 822 . 78 VAL CG2 C 23.2 . . 823 . 78 VAL N N 120.28 . . 824 . 79 SER H H 8.56 . . 825 . 79 SER HA H 4 . . 826 . 79 SER HB2 H 3.84 . . 827 . 79 SER HB3 H 3.84 . . 828 . 79 SER C C 175.84 . . 829 . 79 SER CA C 63.16 . . 830 . 79 SER CB C 62.69 . . 831 . 79 SER N N 119.43 . . 832 . 80 MET H H 8.13 . . 833 . 80 MET HA H 4.12 . . 834 . 80 MET HB2 H 2.23 . . 835 . 80 MET HB3 H 2.41 . . 836 . 80 MET HG2 H 2.77 . . 837 . 80 MET HG3 H 2.77 . . 838 . 80 MET HE H 2.2 . . 839 . 80 MET C C 178.97 . . 840 . 80 MET CA C 59.61 . . 841 . 80 MET CB C 33.73 . . 842 . 80 MET CG C 31.48 . . 843 . 80 MET CE C 16.85 . . 844 . 80 MET N N 124.49 . . 845 . 81 VAL H H 8.23 . . 846 . 81 VAL HA H 3.49 . . 847 . 81 VAL HB H 1.69 . . 848 . 81 VAL HG1 H 0.79 . . 849 . 81 VAL HG2 H 0.35 . . 850 . 81 VAL C C 177.72 . . 851 . 81 VAL CA C 66.73 . . 852 . 81 VAL CB C 31.86 . . 853 . 81 VAL CG1 C 22.48 . . 854 . 81 VAL CG2 C 22.48 . . 855 . 81 VAL N N 119.19 . . 856 . 82 THR H H 8.75 . . 857 . 82 THR HA H 3.76 . . 858 . 82 THR HB H 4.21 . . 859 . 82 THR HG2 H 1.6 . . 860 . 82 THR C C 177.41 . . 861 . 82 THR CA C 68.6 . . 862 . 82 THR CB C 68.23 . . 863 . 82 THR CG2 C 22.85 . . 864 . 82 THR N N 117.98 . . 865 . 83 THR H H 8.24 . . 866 . 83 THR HA H 4.03 . . 867 . 83 THR HB H 4.3 . . 868 . 83 THR HG2 H 1.33 . . 869 . 83 THR C C 176.63 . . 870 . 83 THR CA C 67.85 . . 871 . 83 THR CB C 68.25 . . 872 . 83 THR CG2 C 22.1 . . 873 . 83 THR N N 117.39 . . 874 . 84 ALA H H 7.56 . . 875 . 84 ALA HA H 4.17 . . 876 . 84 ALA HB H 1.38 . . 877 . 84 ALA C C 180.22 . . 878 . 84 ALA CA C 55.19 . . 879 . 84 ALA CB C 18.16 . . 880 . 84 ALA N N 124.93 . . 881 . 85 CYS H H 8.27 . . 882 . 85 CYS HA H 3.8 . . 883 . 85 CYS HB2 H 2.3 . . 884 . 85 CYS HB3 H 2.91 . . 885 . 85 CYS C C 176 . . 886 . 85 CYS CA C 62.69 . . 887 . 85 CYS CB C 26.36 . . 888 . 85 CYS N N 117.19 . . 889 . 86 HIS H H 8.23 . . 890 . 86 HIS HA H 3.95 . . 891 . 86 HIS HB2 H 3.13 . . 892 . 86 HIS HB3 H 2.58 . . 893 . 86 HIS C C 176 . . 894 . 86 HIS CA C 59.41 . . 895 . 86 HIS CB C 28.94 . . 896 . 86 HIS N N 119.58 . . 897 . 87 GLU H H 7.66 . . 898 . 87 GLU HA H 3.94 . . 899 . 87 GLU HB2 H 1.96 . . 900 . 87 GLU HB3 H 1.96 . . 901 . 87 GLU HG2 H 2.14 . . 902 . 87 GLU HG3 H 2.14 . . 903 . 87 GLU C C 177.88 . . 904 . 87 GLU CA C 58.48 . . 905 . 87 GLU CB C 29.61 . . 906 . 87 GLU CG C 35.98 . . 907 . 87 GLU N N 117.132 . . 908 . 88 PHE H H 7.74 . . 909 . 88 PHE HA H 4.33 . . 910 . 88 PHE HB2 H 2.8 . . 911 . 88 PHE HB3 H 2.7 . . 912 . 88 PHE C C 176.78 . . 913 . 88 PHE CA C 58.94 . . 914 . 88 PHE CB C 39.02 . . 915 . 88 PHE N N 117.6 . . 916 . 89 PHE H H 7.85 . . 917 . 89 PHE HA H 4.55 . . 918 . 89 PHE HB2 H 3.13 . . 919 . 89 PHE HB3 H 2.91 . . 920 . 89 PHE C C 177.56 . . 921 . 89 PHE CA C 57.53 . . 922 . 89 PHE CB C 39.25 . . 923 . 89 PHE N N 118.25 . . 924 . 90 GLU H H 7.66 . . 925 . 90 GLU HA H 4.21 . . 926 . 90 GLU HB2 H 1.87 . . 927 . 90 GLU HB3 H 1.75 . . 928 . 90 GLU HG2 H 2.14 . . 929 . 90 GLU HG3 H 2.14 . . 930 . 90 GLU C C 175.84 . . 931 . 90 GLU CA C 56.61 . . 932 . 90 GLU CB C 29.98 . . 933 . 90 GLU CG C 35.98 . . 934 . 90 GLU N N 120.54 . . 935 . 91 HIS H H 7.85 . . 936 . 91 HIS HA H 4.6 . . 937 . 91 HIS HB2 H 3.13 . . 938 . 91 HIS HB3 H 3.06 . . 939 . 91 HIS C C 173.5 . . 940 . 91 HIS CA C 54.95 . . 941 . 91 HIS CB C 29.88 . . 942 . 91 HIS N N 119.25 . . 943 . 92 GLU H H 8.13 . . 944 . 92 GLU HA H 4.12 . . 945 . 92 GLU HB2 H 2.14 . . 946 . 92 GLU HB3 H 1.96 . . 947 . 92 GLU HG2 H 2.23 . . 948 . 92 GLU HG3 H 2.23 . . 949 . 92 GLU CA C 58.11 . . 950 . 92 GLU CB C 30.73 . . 951 . 92 GLU CG C 36.73 . . 952 . 92 GLU N N 127.83 . . stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'TRTK-12 peptide 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 THR HA H 4.15 . . 2 . 1 THR HB H 3.87 . . 3 . 1 THR HG2 H 1.29 . . 4 . 2 ARG H H 8.15 . . 5 . 2 ARG HA H 4.42 . . 6 . 2 ARG HB2 H 1.81 . . 7 . 2 ARG HB3 H 1.77 . . 8 . 2 ARG HG2 H 1.59 . . 9 . 2 ARG HD2 H 3.09 . . 10 . 3 THR H H 8.17 . . 11 . 3 THR HA H 4.28 . . 12 . 3 THR HB H 4.14 . . 13 . 3 THR HG2 H 1.15 . . 14 . 4 LYS H H 7.89 . . 15 . 4 LYS HA H 4.34 . . 16 . 4 LYS HB2 H 1.58 . . 17 . 4 LYS HG2 H 1.21 . . 18 . 4 LYS HD2 H 1.37 . . 19 . 4 LYS HE2 H 2.92 . . 20 . 5 ILE H H 8.39 . . 21 . 5 ILE HA H 3.75 . . 22 . 5 ILE HB H 1.55 . . 23 . 5 ILE HG12 H 1.46 . . 24 . 5 ILE HG13 H 1.35 . . 25 . 5 ILE HG2 H 0.74 . . 26 . 5 ILE HD1 H 0.57 . . 27 . 6 ASP H H 7.98 . . 28 . 6 ASP HA H 4.58 . . 29 . 6 ASP HB2 H 2.74 . . 30 . 6 ASP HB3 H 2.69 . . 31 . 7 TRP H H 8.49 . . 32 . 7 TRP HA H 4.15 . . 33 . 7 TRP HB2 H 3.33 . . 34 . 7 TRP HB3 H 3.12 . . 35 . 7 TRP HD1 H 7.45 . . 36 . 7 TRP HE3 H 7.51 . . 37 . 7 TRP HZ2 H 7.14 . . 38 . 7 TRP HZ3 H 6.98 . . 39 . 7 TRP HH2 H 7.44 . . 40 . 7 TRP HE1 H 10.34 . . 41 . 8 ASN H H 8.76 . . 42 . 8 ASN HA H 4.57 . . 43 . 8 ASN HB2 H 2.96 . . 44 . 8 ASN HB3 H 2.81 . . 45 . 8 ASN HD21 H 7.75 . . 46 . 8 ASN HD22 H 6.9 . . 47 . 9 LYS H H 7.75 . . 48 . 9 LYS HA H 4.26 . . 49 . 9 LYS HB2 H 1.92 . . 50 . 9 LYS HE2 H 3.0 . . 51 . 10 ILE H H 7.33 . . 52 . 10 ILE HA H 4.12 . . 53 . 10 ILE HB H 2.09 . . 54 . 10 ILE HG12 H 1.33 . . 55 . 10 ILE HG13 H 1.07 . . 56 . 10 ILE HG2 H 0.98 . . 57 . 10 ILE HD1 H 0.45 . . 58 . 11 LEU H H 7.9 . . 59 . 11 LEU HA H 4.58 . . 60 . 11 LEU HD1 H 1.01 . . 61 . 11 LEU HD2 H 0.96 . . 62 . 12 SER H H 7.58 . . 63 . 12 SER HA H 4.32 . . 64 . 12 SER HB2 H 3.93 . . stop_ save_