data_5838 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural Model for Calcium Dependent Activation of Ndr Kinase by S100B ; _BMRB_accession_number 5838 _BMRB_flat_file_name bmr5838.str _Entry_type original _Submission_date 2003-06-21 _Accession_date 2003-06-23 _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 Bhattacharya Shibani . . 2 Large Edward . . 3 Heizmann Claus W. . 4 Hemmings Brian . . 5 Chazin Walter J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 648 "13C chemical shifts" 380 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-12-19 original author . stop_ _Original_release_date 2003-12-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the Ca(2+)/S100B/NDR Kinase Peptide Complex: Insights into S100 Target Specificity and Activation of the Kinase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14661952 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bhattacharya Shibani . . 2 Large Edward . . 3 Heizmann Claus W. . 4 Hemmings Brian . . 5 Chazin Walter J. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 42 _Journal_issue 49 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14416 _Page_last 14426 _Year 2003 _Details . loop_ _Keyword 'calcium-binding protein' EF-hand 'S100 proteins' NMR 'signal transduction' 'NDR kinase' stop_ save_ ################################## # Molecular system description # ################################## save_system_S100B _Saveframe_category molecular_system _Mol_system_name 'S100B-NDR kinase peptide complex' _Abbreviation_common S100B-NDR _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'S100B Subunit 1' $S100B 'S100B Subunit 2' $S100B 'NDR kinase peptide 1' $NDR_peptide 'NDR kinase peptide 2' $NDR_peptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state tetramer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_S100B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'subunit of homodimer' _Abbreviation_common S100B _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 91 _Mol_residue_sequence ; SELEKAVVALIDVFHQYSGR EGDKHKLKKSELKELINNEL SHFLEEIKEQEVVDKVMETL DSDGDGECDFQEFMAFVAMI TTACHEFFEHE ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLU 3 LEU 4 GLU 5 LYS 6 ALA 7 VAL 8 VAL 9 ALA 10 LEU 11 ILE 12 ASP 13 VAL 14 PHE 15 HIS 16 GLN 17 TYR 18 SER 19 GLY 20 ARG 21 GLU 22 GLY 23 ASP 24 LYS 25 HIS 26 LYS 27 LEU 28 LYS 29 LYS 30 SER 31 GLU 32 LEU 33 LYS 34 GLU 35 LEU 36 ILE 37 ASN 38 ASN 39 GLU 40 LEU 41 SER 42 HIS 43 PHE 44 LEU 45 GLU 46 GLU 47 ILE 48 LYS 49 GLU 50 GLN 51 GLU 52 VAL 53 VAL 54 ASP 55 LYS 56 VAL 57 MET 58 GLU 59 THR 60 LEU 61 ASP 62 SER 63 ASP 64 GLY 65 ASP 66 GLY 67 GLU 68 CYS 69 ASP 70 PHE 71 GLN 72 GLU 73 PHE 74 MET 75 ALA 76 PHE 77 VAL 78 ALA 79 MET 80 ILE 81 THR 82 THR 83 ALA 84 CYS 85 HIS 86 GLU 87 PHE 88 PHE 89 GLU 90 HIS 91 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1PSB "Solution Structure Of Calcium Loaded S100b Complexed To A Peptide From N-Terminal Regulatory Domain Of Ndr Kinase" 100.00 26 100.00 100.00 1.84e-06 DBJ BAC29170 "unnamed protein product [Mus musculus]" 100.00 268 100.00 100.00 3.54e-06 DBJ BAC37841 "unnamed protein product [Mus musculus]" 100.00 106 100.00 100.00 1.29e-06 DBJ BAG10255 "serine/threonine-protein kinase 38 [synthetic construct]" 100.00 465 100.00 100.00 5.92e-06 DBJ BAG35456 "unnamed protein product [Homo sapiens]" 100.00 465 100.00 100.00 5.92e-06 EMBL CAA84485 "Ndr protein kinase [Homo sapiens]" 100.00 465 100.00 100.00 5.92e-06 EMBL CAH91889 "hypothetical protein [Pongo abelii]" 100.00 465 100.00 100.00 5.92e-06 EMBL CAH92600 "hypothetical protein [Pongo abelii]" 100.00 465 100.00 100.00 5.92e-06 GB AAD50530 "Ndr Ser/Thr kinase-like protein [Homo sapiens]" 100.00 191 100.00 100.00 1.53e-06 GB AAH09658 "Serine/threonine kinase 38 [Mus musculus]" 100.00 465 100.00 100.00 6.10e-06 GB AAH12085 "Serine/threonine kinase 38 [Homo sapiens]" 100.00 465 100.00 100.00 5.92e-06 GB AAH95413 "Serine/threonine kinase 38 [Homo sapiens]" 100.00 465 100.00 100.00 5.92e-06 GB AAI33418 "Serine/threonine kinase 38 [Bos taurus]" 100.00 465 100.00 100.00 5.92e-06 REF NP_001075071 "serine/threonine-protein kinase 38 [Bos taurus]" 100.00 465 100.00 100.00 5.92e-06 REF NP_001126095 "serine/threonine-protein kinase 38 [Pongo abelii]" 100.00 465 100.00 100.00 5.92e-06 REF NP_001247519 "serine/threonine-protein kinase 38 [Macaca mulatta]" 100.00 465 100.00 100.00 5.92e-06 REF NP_009202 "serine/threonine-protein kinase 38 [Homo sapiens]" 100.00 465 100.00 100.00 5.92e-06 REF NP_598876 "serine/threonine-protein kinase 38 [Mus musculus]" 100.00 465 100.00 100.00 6.10e-06 SP A2VDV2 "RecName: Full=Serine/threonine-protein kinase 38 [Bos taurus]" 100.00 465 100.00 100.00 5.92e-06 SP Q15208 "RecName: Full=Serine/threonine-protein kinase 38; AltName: Full=NDR1 protein kinase; AltName: Full=Nuclear Dbf2-related kinase " 100.00 465 100.00 100.00 5.92e-06 SP Q5R8M1 "RecName: Full=Serine/threonine-protein kinase 38 [Pongo abelii]" 100.00 465 100.00 100.00 5.92e-06 SP Q91VJ4 "RecName: Full=Serine/threonine-protein kinase 38; AltName: Full=NDR1 protein kinase; AltName: Full=Nuclear Dbf2-related kinase " 100.00 465 100.00 100.00 6.10e-06 TPG DAA16631 "TPA: serine/threonine kinase 38 [Bos taurus]" 100.00 465 100.00 100.00 5.92e-06 stop_ save_ save_NDR_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common peptide _Abbreviation_common 'NDR peptide' _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 26 _Mol_residue_sequence ; KRLRRSAHARKETEFLRLKR TRLGLE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 62 LYS 2 63 ARG 3 64 LEU 4 65 ARG 5 66 ARG 6 67 SER 7 68 ALA 8 69 HIS 9 70 ALA 10 71 ARG 11 72 LYS 12 73 GLU 13 74 THR 14 75 GLU 15 76 PHE 16 77 LEU 17 78 ARG 18 79 LEU 19 80 LYS 20 81 ARG 21 82 THR 22 83 ARG 23 84 LEU 24 85 GLY 25 86 LEU 26 87 GLU stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 SWISS-PROT Q5R8M1 'Serine/threonine-protein kinase 38' 100.00 465 100.00 100.00 4.01e-05 SWISS-PROT Q91VJ4 'Serine/threonine-protein kinase 38 (NDR1 protein kinase) (Nuclear Dbf2-related kinase 1)' 100.00 465 100.00 100.00 4.12e-05 SWISS-PROT A2VDV2 'Serine/threonine-protein kinase 38' 100.00 465 100.00 100.00 4.01e-05 SWISS-PROT Q15208 'Serine/threonine-protein kinase 38 (NDR1 protein kinase) (Nuclear Dbf2-related kinase 1)' 100.00 465 100.00 100.00 4.01e-05 REF XP_001116801 'PREDICTED: serine/threonine kinase 38 isoform 1 [Macaca mulatta]' 100.00 465 100.00 100.00 4.01e-05 REF XP_001116805 'PREDICTED: serine/threonine kinase 38 isoform 2 [Macaca mulatta]' 100.00 463 100.00 100.00 4.05e-05 REF NP_009202 'serine/threonine kinase 38 [Homo sapiens]' 100.00 465 100.00 100.00 4.01e-05 REF NP_598876 'serine/threonine kinase 38 [Mus musculus]' 100.00 465 100.00 100.00 4.12e-05 GenBank AAI33418 'Serine/threonine kinase 38 [Bos taurus]' 100.00 465 100.00 100.00 4.01e-05 REF NP_001075071 'serine/threonine kinase 38 [Bos taurus]' 100.00 465 100.00 100.00 4.01e-05 GenBank AAH12085 'Serine/threonine kinase 38 [Homo sapiens]' 100.00 465 100.00 100.00 4.01e-05 GenBank AAH95413 'Serine/threonine kinase 38 [Homo sapiens]' 100.00 465 100.00 100.00 4.01e-05 GenBank AAD50530 'Ndr Ser/Thr kinase-like protein [Homo sapiens]' 100.00 191 100.00 100.00 5.11e-05 GenBank AAH09658 'Serine/threonine kinase 38 [Mus musculus]' 100.00 465 100.00 100.00 4.12e-05 EMBL CAH92600 'hypothetical protein [Pongo abelii]' 100.00 465 100.00 100.00 4.01e-05 EMBL CAQ51741 'serine/threonine kinase 38 [Mus musculus]' 100.00 465 100.00 100.00 4.12e-05 EMBL CAB39180 'serine/threonine kinase 38 [Homo sapiens]' 100.00 465 100.00 100.00 4.01e-05 EMBL CAH91889 'hypothetical protein [Pongo abelii]' 100.00 465 100.00 100.00 4.01e-05 DBJ BAG35456 'unnamed protein product [Homo sapiens]' 100.00 465 100.00 100.00 4.01e-05 EMBL CAA84485 'Ndr protein kinase [Homo sapiens]' 100.00 465 100.00 100.00 4.01e-05 DBJ BAC37841 'unnamed protein product [Mus musculus]' 100.00 106 100.00 100.00 6.85e-05 DBJ BAG10255 'serine/threonine-protein kinase 38 [synthetic construct]' 100.00 465 100.00 100.00 4.01e-05 PDB 1PSB 'Solution Structure Of Calcium Loaded S100b Complexed To A Peptide From N-Terminal Regulatory Domain Of Ndr Kinase' 100.00 26 100.00 100.00 1.91e-04 DBJ BAC29170 'unnamed protein product [Mus musculus]' 100.00 268 100.00 100.00 4.66e-05 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S100B Cow 9913 Eukaryota Metazoa Bos taurus $NDR_peptide 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_name $S100B 'recombinant technology' 'E. coli' . . 'BL21 Codon Plus (DE3) RIL' 'pH6 TEV' $NDR_peptide 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Saveframe_category sample _Sample_type solution _Details '90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S100B 1 mM '[U-15N; U-13C]' $NDR_peptide 1 mM . tris-d11 20 mM . 'Potassium Chloride' 30 mM . d10-DTT 10 mM . 'Calcium Chloride' 5 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 2000 loop_ _Task Processing Data-Analysis stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_HCCH-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label . save_ save_2D_15N/13C_F1/F2-Filtered_COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N/13C F1/F2-Filtered COSY' _Sample_label . save_ save_2D_15N/13C_F1/F2-Filtered_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N/13C F1/F2-Filtered TOCSY' _Sample_label . save_ save_2D_15N/13C_F1/F2-Filtered_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N/13C F1/F2-Filtered NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N/13C F1/F2-Filtered COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N/13C F1/F2-Filtered TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N/13C F1/F2-Filtered NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Set_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 0.2 n/a temperature 310 1 K 'ionic strength' 0.045 . M 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 . . . 0.10132905 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.25144952 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 $Set_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 . 1 SER N N 121.30 0.03 1 2 . 1 SER CA C 57.09 0.50 1 3 . 1 SER CB C 64.69 0.50 1 4 . 1 SER HA H 4.70 0.05 1 5 . 1 SER H H 9.35 0.02 1 6 . 1 SER HB3 H 4.21 0.05 1 7 . 1 SER HB2 H 4.94 0.05 1 8 . 2 GLU C C 179.26 0.50 1 9 . 2 GLU N N 120.37 0.03 1 10 . 2 GLU CA C 59.62 0.50 1 11 . 2 GLU CB C 28.65 0.50 1 12 . 2 GLU CG C 36.23 0.50 1 13 . 2 GLU HA H 4.14 0.05 1 14 . 2 GLU H H 9.21 0.02 1 15 . 2 GLU HB3 H 1.99 0.05 1 16 . 2 GLU HB2 H 2.09 0.05 1 17 . 2 GLU HG2 H 2.34 0.05 9 18 . 2 GLU HG3 H 2.34 0.05 9 19 . 3 LEU C C 177.82 0.50 1 20 . 3 LEU N N 120.46 0.03 1 21 . 3 LEU CA C 57.60 0.50 1 22 . 3 LEU CB C 42.04 0.50 1 23 . 3 LEU CG C 27.21 0.50 1 24 . 3 LEU HA H 4.24 0.05 1 25 . 3 LEU HG H 1.67 0.05 1 26 . 3 LEU H H 8.60 0.02 1 27 . 3 LEU HB3 H 1.75 0.05 1 28 . 3 LEU HB2 H 2.01 0.05 1 29 . 3 LEU HD1 H 0.98 0.05 1 30 . 3 LEU HD2 H 1.09 0.05 1 31 . 3 LEU CD1 C 23.59 0.50 1 32 . 3 LEU CD2 C 25.93 0.50 1 33 . 4 GLU C C 178.94 0.50 1 34 . 4 GLU N N 120.20 0.03 1 35 . 4 GLU CA C 59.92 0.50 1 36 . 4 GLU CB C 29.05 0.50 1 37 . 4 GLU HA H 4.12 0.05 1 38 . 4 GLU HB2 H 2.31 0.05 9 39 . 4 GLU HB3 H 2.31 0.05 9 40 . 4 GLU HG2 H 2.79 0.05 9 41 . 4 GLU HG3 H 2.79 0.05 9 42 . 4 GLU H H 8.30 0.02 1 43 . 5 LYS C C 178.63 0.50 1 44 . 5 LYS N N 117.49 0.03 1 45 . 5 LYS CA C 60.02 0.50 1 46 . 5 LYS CB C 32.22 0.50 1 47 . 5 LYS CD C 29.28 0.50 1 48 . 5 LYS CE C 41.71 0.50 1 49 . 5 LYS HA H 3.79 0.05 1 50 . 5 LYS H H 8.51 0.02 1 51 . 5 LYS HB2 H 1.82 0.05 9 52 . 5 LYS HB3 H 1.82 0.05 9 53 . 5 LYS HD2 H 1.53 0.05 9 54 . 5 LYS HD3 H 1.53 0.05 9 55 . 5 LYS HE2 H 2.79 0.05 9 56 . 5 LYS HE3 H 2.79 0.05 9 57 . 6 ALA C C 178.42 0.50 1 58 . 6 ALA N N 123.24 0.03 1 59 . 6 ALA CA C 55.22 0.50 1 60 . 6 ALA CB C 17.35 0.50 1 61 . 6 ALA HA H 4.19 0.05 1 62 . 6 ALA H H 7.87 0.02 1 63 . 6 ALA HB H 1.71 0.05 1 64 . 7 VAL C C 177.54 0.50 1 65 . 7 VAL N N 117.81 0.03 1 66 . 7 VAL CA C 67.02 0.50 1 67 . 7 VAL CB C 31.56 0.50 1 68 . 7 VAL HA H 3.62 0.05 1 69 . 7 VAL HB H 2.58 0.05 1 70 . 7 VAL H H 7.91 0.02 1 71 . 7 VAL HG2 H 1.01 0.05 1 72 . 7 VAL HG1 H 1.05 0.05 1 73 . 7 VAL CG2 C 20.65 0.50 9 74 . 7 VAL CG1 C 20.65 0.50 9 75 . 8 VAL C C 177.75 0.50 1 76 . 8 VAL N N 116.67 0.03 1 77 . 8 VAL CA C 66.87 0.50 1 78 . 8 VAL CB C 31.14 0.50 1 79 . 8 VAL HA H 3.60 0.05 1 80 . 8 VAL HB H 2.15 0.05 1 81 . 8 VAL H H 7.79 0.02 1 82 . 8 VAL HG2 H 0.92 0.05 1 83 . 8 VAL HG1 H 1.22 0.05 1 84 . 8 VAL CG2 C 21.22 0.50 1 85 . 8 VAL CG1 C 23.02 0.50 1 86 . 9 ALA N N 123.23 0.03 1 87 . 9 ALA CA C 55.40 0.50 1 88 . 9 ALA CB C 18.38 0.50 1 89 . 9 ALA HA H 4.32 0.05 1 90 . 9 ALA H H 8.61 0.02 1 91 . 9 ALA HB H 1.62 0.05 1 92 . 10 LEU C C 178.54 0.50 1 93 . 10 LEU N N 117.95 0.03 1 94 . 10 LEU CA C 58.71 0.50 1 95 . 10 LEU CB C 41.95 0.50 1 96 . 10 LEU CG C 26.01 0.50 1 97 . 10 LEU HA H 4.11 0.05 1 98 . 10 LEU HG H 2.32 0.05 1 99 . 10 LEU H H 8.19 0.02 1 100 . 10 LEU HB2 H 2.48 0.05 9 101 . 10 LEU HB3 H 2.48 0.05 9 102 . 10 LEU HD1 H 0.86 0.05 1 103 . 10 LEU HD2 H 0.99 0.05 1 104 . 10 LEU CD1 C 24.24 0.50 1 105 . 10 LEU CD2 C 25.17 0.50 1 106 . 11 ILE C C 178.11 0.50 1 107 . 11 ILE N N 117.93 0.03 1 108 . 11 ILE CA C 65.66 0.50 1 109 . 11 ILE CB C 38.70 0.50 1 110 . 11 ILE HA H 3.67 0.05 1 111 . 11 ILE HB H 2.02 0.05 1 112 . 11 ILE H H 7.37 0.02 1 113 . 11 ILE CD1 C 13.53 0.50 1 114 . 11 ILE CG2 C 17.61 0.50 1 115 . 11 ILE HD1 H 0.79 0.05 1 116 . 11 ILE HG12 H 0.91 0.05 2 117 . 11 ILE HG2 H 0.73 0.05 1 118 . 12 ASP C C 179.57 0.50 1 119 . 12 ASP N N 120.92 0.03 1 120 . 12 ASP CA C 57.83 0.50 1 121 . 12 ASP CB C 41.36 0.50 1 122 . 12 ASP HA H 4.51 0.05 1 123 . 12 ASP H H 8.97 0.02 1 124 . 12 ASP HB2 H 2.80 0.05 9 125 . 12 ASP HB3 H 2.80 0.05 9 126 . 13 VAL C C 177.28 0.50 1 127 . 13 VAL N N 120.41 0.03 1 128 . 13 VAL CA C 66.16 0.50 1 129 . 13 VAL CB C 31.10 0.50 1 130 . 13 VAL HA H 3.97 0.05 1 131 . 13 VAL HB H 2.38 0.05 1 132 . 13 VAL H H 9.15 0.02 1 133 . 13 VAL HG1 H 1.28 0.05 1 134 . 13 VAL HG2 H 1.30 0.05 1 135 . 13 VAL CG1 C 21.53 0.50 1 136 . 13 VAL CG2 C 22.90 0.50 1 137 . 14 PHE C C 177.64 0.50 1 138 . 14 PHE N N 119.91 0.03 1 139 . 14 PHE CA C 66.17 0.50 1 140 . 14 PHE CB C 40.36 0.50 1 141 . 14 PHE CZ C 132.22 0.50 1 142 . 14 PHE HA H 3.43 0.05 1 143 . 14 PHE H H 7.24 0.02 1 144 . 14 PHE HB3 H 2.78 0.05 1 145 . 14 PHE HB2 H 3.08 0.05 1 146 . 14 PHE HD1 H 6.04 0.05 1 147 . 14 PHE HD2 H 6.04 0.05 1 148 . 14 PHE HE1 H 6.87 0.05 1 149 . 14 PHE HE2 H 6.87 0.05 1 150 . 14 PHE HZ H 7.30 0.05 1 151 . 15 HIS C C 175.17 0.50 1 152 . 15 HIS N N 116.69 0.03 1 153 . 15 HIS CA C 58.64 0.50 1 154 . 15 HIS CB C 28.36 0.50 1 155 . 15 HIS HA H 4.68 0.05 1 156 . 15 HIS H H 7.92 0.02 1 157 . 15 HIS HB2 H 3.07 0.05 9 158 . 15 HIS HB3 H 3.07 0.05 9 159 . 16 GLN C C 177.64 0.50 1 160 . 16 GLN N N 122.20 0.03 1 161 . 16 GLN CA C 58.47 0.50 1 162 . 16 GLN CB C 27.90 0.50 1 163 . 16 GLN CG C 33.20 0.50 1 164 . 16 GLN CD C 179.53 0.50 1 165 . 16 GLN HA H 3.89 0.05 1 166 . 16 GLN H H 8.40 0.02 1 167 . 16 GLN NE2 N 110.99 0.03 1 168 . 16 GLN HB2 H 2.05 0.05 2 169 . 16 GLN HB3 H 2.23 0.05 2 170 . 16 GLN HE21 H 6.74 0.05 2 171 . 16 GLN HE22 H 7.16 0.05 2 172 . 16 GLN HG2 H 2.05 0.05 2 173 . 16 GLN HG3 H 2.28 0.05 2 174 . 17 TYR C C 176.34 0.50 1 175 . 17 TYR N N 115.74 0.03 1 176 . 17 TYR CA C 60.82 0.50 1 177 . 17 TYR CB C 39.88 0.50 1 178 . 17 TYR CD1 C 132.22 0.50 1 179 . 17 TYR CD2 C 132.22 0.50 1 180 . 17 TYR CE1 C 117.22 0.50 1 181 . 17 TYR CE2 C 117.22 0.50 1 182 . 17 TYR HA H 4.05 0.05 1 183 . 17 TYR H H 7.18 0.02 1 184 . 17 TYR HB2 H 2.47 0.05 1 185 . 17 TYR HB3 H 2.68 0.05 1 186 . 17 TYR HE1 H 6.62 0.05 1 187 . 17 TYR HE2 H 6.62 0.05 1 188 . 17 TYR HD1 H 7.29 0.05 1 189 . 17 TYR HD2 H 7.29 0.05 1 190 . 18 SER C C 177.63 0.50 1 191 . 18 SER N N 115.75 0.03 1 192 . 18 SER CA C 61.73 0.50 1 193 . 18 SER HA H 3.50 0.05 1 194 . 18 SER H H 8.93 0.02 1 195 . 19 GLY C C 180.81 0.50 1 196 . 19 GLY N N 110.55 0.03 1 197 . 19 GLY CA C 45.38 0.50 1 198 . 19 GLY H H 7.57 0.02 1 199 . 19 GLY HA2 H 3.79 0.05 1 200 . 19 GLY HA3 H 3.93 0.05 1 201 . 20 ARG C C 177.32 0.50 1 202 . 20 ARG N N 121.69 0.03 1 203 . 20 ARG CA C 59.65 0.50 1 204 . 20 ARG CB C 30.34 0.50 1 205 . 20 ARG CD C 43.46 0.50 1 206 . 20 ARG CG C 27.90 0.50 1 207 . 20 ARG HA H 3.94 0.05 1 208 . 20 ARG H H 7.10 0.02 1 209 . 20 ARG HB2 H 1.98 0.05 2 210 . 20 ARG HB3 H 2.14 0.05 2 211 . 20 ARG HD2 H 3.26 0.05 9 212 . 20 ARG HD3 H 3.26 0.05 9 213 . 20 ARG HG2 H 1.63 0.05 1 214 . 20 ARG HG3 H 1.98 0.05 1 215 . 21 GLU N N 116.65 0.03 1 216 . 21 GLU CA C 54.53 0.50 1 217 . 21 GLU CB C 35.70 0.50 1 218 . 21 GLU CG C 34.77 0.50 1 219 . 21 GLU HA H 4.58 0.05 1 220 . 21 GLU H H 9.41 0.02 1 221 . 21 GLU HB2 H 2.01 0.05 1 222 . 21 GLU HB3 H 2.04 0.05 1 223 . 21 GLU HG3 H 1.71 0.05 1 224 . 21 GLU HG2 H 1.97 0.05 1 225 . 23 ASP CA C 54.01 0.50 1 226 . 23 ASP HA H 4.79 0.05 1 227 . 23 ASP HB2 H 1.92 0.05 9 228 . 23 ASP HB3 H 1.92 0.05 9 229 . 24 LYS CA C 57.44 0.50 1 230 . 24 LYS HA H 4.43 0.05 1 231 . 25 HIS C C 173.38 0.50 1 232 . 25 HIS N N 119.25 0.03 1 233 . 25 HIS CA C 55.21 0.50 1 234 . 25 HIS CB C 30.49 0.50 1 235 . 25 HIS HA H 5.04 0.05 1 236 . 25 HIS H H 9.45 0.02 1 237 . 25 HIS HB3 H 2.93 0.05 1 238 . 25 HIS HB2 H 3.25 0.05 1 239 . 26 LYS C C 174.87 0.50 1 240 . 26 LYS N N 115.23 0.03 1 241 . 26 LYS CA C 55.14 0.50 1 242 . 26 LYS CB C 38.74 0.50 1 243 . 26 LYS CE C 41.64 0.50 1 244 . 26 LYS CG C 25.46 0.50 1 245 . 26 LYS HA H 5.10 0.05 1 246 . 26 LYS H H 7.06 0.02 1 247 . 26 LYS HB2 H 1.65 0.05 9 248 . 26 LYS HB3 H 1.65 0.05 9 249 . 26 LYS HE2 H 3.00 0.05 9 250 . 26 LYS HE3 H 3.00 0.05 9 251 . 26 LYS HG2 H 1.23 0.05 9 252 . 26 LYS HG3 H 1.23 0.05 9 253 . 27 LEU C C 175.88 0.50 1 254 . 27 LEU N N 126.14 0.03 1 255 . 27 LEU CA C 52.51 0.50 1 256 . 27 LEU CB C 43.05 0.50 1 257 . 27 LEU CG C 24.71 0.50 1 258 . 27 LEU HA H 5.09 0.05 1 259 . 27 LEU HG H 1.21 0.05 1 260 . 27 LEU H H 9.48 0.02 1 261 . 27 LEU HB3 H 1.13 0.05 1 262 . 27 LEU HB2 H 1.96 0.05 1 263 . 27 LEU HD2 H 0.25 0.05 1 264 . 27 LEU HD1 H 0.69 0.05 1 265 . 27 LEU CD2 C 27.52 0.50 1 266 . 27 LEU CD1 C 24.23 0.50 1 267 . 28 LYS C C 177.70 0.50 1 268 . 28 LYS N N 124.62 0.03 1 269 . 28 LYS CA C 54.79 0.50 1 270 . 28 LYS CB C 32.35 0.50 1 271 . 28 LYS CD C 29.12 0.50 1 272 . 28 LYS CE C 40.74 0.50 1 273 . 28 LYS CG C 23.32 0.50 1 274 . 28 LYS HA H 4.65 0.05 1 275 . 28 LYS H H 9.66 0.02 1 276 . 28 LYS HB2 H 1.92 0.05 9 277 . 28 LYS HB3 H 1.92 0.05 9 278 . 28 LYS HD2 H 1.62 0.05 9 279 . 28 LYS HD3 H 1.62 0.05 9 280 . 28 LYS HE2 H 2.92 0.05 9 281 . 28 LYS HE3 H 2.92 0.05 9 282 . 28 LYS HG2 H 1.52 0.05 9 283 . 28 LYS HG3 H 1.52 0.05 9 284 . 29 LYS C C 177.63 0.50 1 285 . 29 LYS N N 122.07 0.03 1 286 . 29 LYS CA C 62.32 0.50 1 287 . 29 LYS CB C 31.73 0.50 1 288 . 29 LYS HA H 3.58 0.05 1 289 . 29 LYS H H 8.98 0.02 1 290 . 29 LYS HB3 H 1.77 0.05 1 291 . 29 LYS HB2 H 1.99 0.05 1 292 . 30 SER C C 177.14 0.50 1 293 . 30 SER N N 111.46 0.03 1 294 . 30 SER CA C 60.84 0.50 9 295 . 30 SER CB C 60.84 0.50 9 296 . 30 SER HA H 4.05 0.05 1 297 . 30 SER H H 8.08 0.02 1 298 . 30 SER HB2 H 3.89 0.05 9 299 . 30 SER HB3 H 3.89 0.05 9 300 . 31 GLU C C 176.81 0.50 1 301 . 31 GLU N N 123.63 0.03 1 302 . 31 GLU CA C 58.51 0.50 1 303 . 31 GLU CB C 30.11 0.50 1 304 . 31 GLU CG C 36.04 0.50 1 305 . 31 GLU HA H 4.18 0.05 1 306 . 31 GLU H H 6.55 0.02 1 307 . 31 GLU HB2 H 1.97 0.05 9 308 . 31 GLU HB3 H 1.97 0.05 9 309 . 31 GLU HG2 H 2.27 0.05 1 310 . 31 GLU HG3 H 2.37 0.05 1 311 . 32 LEU C C 177.35 0.50 1 312 . 32 LEU N N 120.80 0.03 1 313 . 32 LEU CA C 57.62 0.50 1 314 . 32 LEU CB C 41.92 0.50 1 315 . 32 LEU HA H 3.91 0.05 1 316 . 32 LEU HG H 1.38 0.05 1 317 . 32 LEU H H 8.42 0.02 1 318 . 32 LEU HB2 H 1.15 0.05 1 319 . 32 LEU HB3 H 1.85 0.05 1 320 . 32 LEU HD1 H 0.67 0.05 1 321 . 32 LEU HD2 H 0.65 0.05 1 322 . 32 LEU CD1 C 25.08 0.50 1 323 . 32 LEU CD2 C 20.61 0.50 1 324 . 33 LYS C C 177.05 0.50 1 325 . 33 LYS N N 118.82 0.03 1 326 . 33 LYS CA C 60.13 0.50 1 327 . 33 LYS CB C 31.88 0.50 1 328 . 33 LYS CD C 29.67 0.50 1 329 . 33 LYS CE C 41.53 0.50 1 330 . 33 LYS CG C 24.26 0.50 1 331 . 33 LYS HA H 3.62 0.05 1 332 . 33 LYS H H 8.29 0.02 1 333 . 33 LYS HB3 H 1.83 0.05 1 334 . 33 LYS HB2 H 1.96 0.05 1 335 . 33 LYS HD2 H 1.59 0.05 9 336 . 33 LYS HD3 H 1.59 0.05 9 337 . 33 LYS HE2 H 2.86 0.05 9 338 . 33 LYS HE3 H 2.86 0.05 9 339 . 33 LYS HG2 H 1.25 0.05 2 340 . 33 LYS HG3 H 1.35 0.05 2 341 . 34 GLU C C 178.00 0.50 1 342 . 34 GLU N N 116.58 0.03 1 343 . 34 GLU CA C 59.14 0.50 1 344 . 34 GLU CB C 28.86 0.50 1 345 . 34 GLU CG C 36.12 0.50 1 346 . 34 GLU HA H 4.01 0.05 1 347 . 34 GLU H H 7.35 0.02 1 348 . 34 GLU HB2 H 2.27 0.05 9 349 . 34 GLU HB3 H 2.27 0.05 9 350 . 34 GLU HG2 H 2.50 0.05 2 351 . 34 GLU HG3 H 2.56 0.05 2 352 . 35 LEU C C 179.09 0.50 1 353 . 35 LEU N N 123.68 0.03 1 354 . 35 LEU CA C 59.39 0.50 1 355 . 35 LEU CB C 41.77 0.50 1 356 . 35 LEU CG C 27.57 0.50 1 357 . 35 LEU HA H 2.60 0.05 1 358 . 35 LEU HG H 1.01 0.05 1 359 . 35 LEU H H 7.90 0.02 1 360 . 35 LEU HB3 H 1.02 0.05 1 361 . 35 LEU HB2 H 1.56 0.05 1 362 . 35 LEU HD2 H 0.63 0.05 1 363 . 35 LEU HD1 H 0.74 0.05 1 364 . 35 LEU CD2 C 24.09 0.50 1 365 . 35 LEU CD1 C 27.01 0.50 1 366 . 36 ILE C C 178.24 0.50 1 367 . 36 ILE N N 120.89 0.03 1 368 . 36 ILE CA C 66.18 0.50 1 369 . 36 ILE CB C 37.94 0.50 1 370 . 36 ILE HA H 3.35 0.05 1 371 . 36 ILE HB H 1.73 0.05 1 372 . 36 ILE H H 8.25 0.02 1 373 . 36 ILE CD1 C 13.37 0.50 1 374 . 36 ILE CG1 C 29.77 0.50 1 375 . 36 ILE CG2 C 16.52 0.50 1 376 . 36 ILE HD1 H 0.69 0.05 1 377 . 36 ILE HG12 H 1.85 0.05 9 378 . 36 ILE HG13 H 1.85 0.05 9 379 . 36 ILE HG2 H 0.93 0.05 1 380 . 37 ASN C C 177.40 0.50 1 381 . 37 ASN N N 117.58 0.03 1 382 . 37 ASN CA C 54.48 0.50 1 383 . 37 ASN CB C 37.03 0.50 1 384 . 37 ASN CG C 175.17 0.50 1 385 . 37 ASN HA H 4.59 0.05 1 386 . 37 ASN H H 8.25 0.02 1 387 . 37 ASN HB2 H 2.72 0.05 2 388 . 37 ASN HB3 H 2.79 0.05 2 389 . 37 ASN ND2 N 106.78 0.03 1 390 . 37 ASN HD22 H 7.12 0.05 1 391 . 37 ASN HD21 H 7.43 0.05 1 392 . 38 ASN C C 176.96 0.50 1 393 . 38 ASN N N 114.77 0.03 1 394 . 38 ASN CA C 54.73 0.50 1 395 . 38 ASN CB C 40.12 0.50 1 396 . 38 ASN CG C 177.38 0.50 1 397 . 38 ASN HA H 4.85 0.05 1 398 . 38 ASN H H 8.20 0.02 1 399 . 38 ASN HB3 H 2.73 0.05 1 400 . 38 ASN HB2 H 3.22 0.05 1 401 . 38 ASN ND2 N 113.34 0.03 1 402 . 38 ASN HD21 H 7.06 0.05 2 403 . 38 ASN HD22 H 7.96 0.05 2 404 . 39 GLU C C 178.30 0.50 1 405 . 39 GLU N N 113.93 0.03 1 406 . 39 GLU CA C 55.05 0.50 1 407 . 39 GLU CB C 29.90 0.50 1 408 . 39 GLU CG C 36.22 0.50 1 409 . 39 GLU HA H 4.96 0.05 1 410 . 39 GLU H H 8.41 0.02 1 411 . 39 GLU HB3 H 1.87 0.05 2 412 . 39 GLU HB2 H 2.45 0.05 2 413 . 39 GLU HG3 H 2.27 0.05 2 414 . 39 GLU HG2 H 2.37 0.05 2 415 . 40 LEU C C 177.72 0.50 1 416 . 40 LEU N N 120.39 0.03 1 417 . 40 LEU CA C 53.82 0.50 1 418 . 40 LEU CB C 42.13 0.50 1 419 . 40 LEU CG C 26.39 0.50 1 420 . 40 LEU HA H 5.29 0.05 1 421 . 40 LEU HG H 1.57 0.05 1 422 . 40 LEU H H 7.59 0.02 1 423 . 40 LEU HB2 H 2.06 0.05 1 424 . 40 LEU HB3 H 2.08 0.05 1 425 . 40 LEU HD1 H 0.99 0.05 1 426 . 40 LEU HD2 H 0.99 0.05 1 427 . 40 LEU CD2 C 23.65 0.50 1 428 . 40 LEU CD1 C 26.39 0.50 1 429 . 41 SER C C 175.65 0.50 1 430 . 41 SER N N 115.92 0.03 1 431 . 41 SER CA C 60.62 0.50 1 432 . 41 SER CB C 63.53 0.50 1 433 . 41 SER HA H 4.52 0.05 1 434 . 41 SER H H 7.43 0.02 1 435 . 41 SER HB2 H 3.82 0.05 1 436 . 41 SER HB3 H 3.88 0.05 1 437 . 42 HIS C C 174.98 0.50 1 438 . 42 HIS N N 119.01 0.03 1 439 . 42 HIS CA C 58.50 0.50 1 440 . 42 HIS CB C 29.49 0.50 1 441 . 42 HIS HA H 4.50 0.05 1 442 . 42 HIS H H 9.79 0.02 1 443 . 42 HIS HB2 H 2.75 0.05 9 444 . 42 HIS HB3 H 2.75 0.05 9 445 . 43 PHE C C 175.11 0.50 1 446 . 43 PHE N N 116.67 0.03 1 447 . 43 PHE CA C 56.27 0.50 1 448 . 43 PHE CB C 40.25 0.50 1 449 . 43 PHE CD1 C 130.97 0.50 1 450 . 43 PHE CD2 C 130.97 0.50 1 451 . 43 PHE CE1 C 130.97 0.50 1 452 . 43 PHE CE2 C 130.97 0.50 1 453 . 43 PHE HA H 4.98 0.05 1 454 . 43 PHE H H 7.60 0.02 1 455 . 43 PHE HB2 H 2.83 0.05 1 456 . 43 PHE HB3 H 3.16 0.05 1 457 . 43 PHE HD1 H 7.02 0.05 1 458 . 43 PHE HD2 H 7.02 0.05 1 459 . 43 PHE HE1 H 7.19 0.05 1 460 . 43 PHE HE2 H 7.19 0.05 1 461 . 43 PHE HZ H 7.19 0.05 1 462 . 44 LEU C C 176.36 0.50 1 463 . 44 LEU N N 120.48 0.03 1 464 . 44 LEU CA C 53.48 0.50 1 465 . 44 LEU CB C 44.28 0.50 1 466 . 44 LEU CG C 27.93 0.50 1 467 . 44 LEU HA H 5.00 0.05 1 468 . 44 LEU HG H 1.71 0.05 1 469 . 44 LEU H H 8.48 0.02 1 470 . 44 LEU HB2 H 1.57 0.05 9 471 . 44 LEU HB3 H 1.57 0.05 9 472 . 44 LEU CD2 C 24.31 0.50 1 473 . 44 LEU CD1 C 26.10 0.50 1 474 . 44 LEU HD2 H 0.91 0.05 1 475 . 44 LEU HD1 H 1.01 0.05 1 476 . 45 GLU C C 175.42 0.50 1 477 . 45 GLU N N 120.75 0.03 1 478 . 45 GLU CA C 56.54 0.50 1 479 . 45 GLU CB C 29.51 0.50 1 480 . 45 GLU CG C 35.68 0.50 1 481 . 45 GLU HA H 3.98 0.05 1 482 . 45 GLU H H 8.14 0.02 1 483 . 45 GLU HB2 H 1.89 0.05 2 484 . 45 GLU HB3 H 1.98 0.05 2 485 . 45 GLU HG2 H 2.20 0.05 2 486 . 45 GLU HG3 H 2.30 0.05 2 487 . 46 GLU C C 177.14 0.50 1 488 . 46 GLU N N 122.74 0.03 1 489 . 46 GLU CA C 56.55 0.50 1 490 . 46 GLU CB C 29.62 0.50 1 491 . 46 GLU CG C 35.56 0.50 1 492 . 46 GLU HA H 4.06 0.05 1 493 . 46 GLU H H 8.11 0.02 1 494 . 46 GLU HB2 H 1.77 0.05 2 495 . 46 GLU HB3 H 2.14 0.05 2 496 . 46 GLU HG2 H 2.00 0.05 1 497 . 46 GLU HG3 H 2.15 0.05 1 498 . 47 ILE C C 176.18 0.50 1 499 . 47 ILE N N 126.52 0.03 1 500 . 47 ILE CA C 61.53 0.50 1 501 . 47 ILE CB C 37.85 0.50 1 502 . 47 ILE HA H 4.09 0.05 1 503 . 47 ILE HB H 1.78 0.05 1 504 . 47 ILE H H 9.73 0.02 1 505 . 47 ILE HG13 H 1.80 0.05 1 506 . 47 ILE CD1 C 13.55 0.50 1 507 . 47 ILE CG1 C 26.41 0.50 1 508 . 47 ILE CG2 C 18.30 0.50 1 509 . 47 ILE HD1 H 0.82 0.05 1 510 . 47 ILE HG12 H 1.13 0.05 1 511 . 47 ILE HG2 H 0.83 0.05 1 512 . 48 LYS C C 176.10 0.50 1 513 . 48 LYS N N 126.79 0.03 1 514 . 48 LYS CA C 56.21 0.50 1 515 . 48 LYS CB C 34.16 0.50 1 516 . 48 LYS CD C 28.55 0.50 1 517 . 48 LYS CE C 41.65 0.50 1 518 . 48 LYS CG C 24.33 0.50 1 519 . 48 LYS HA H 1.86 0.05 1 520 . 48 LYS H H 8.86 0.02 1 521 . 48 LYS HB2 H 1.65 0.05 2 522 . 48 LYS HB3 H 1.86 0.05 2 523 . 48 LYS HD2 H 1.66 0.05 9 524 . 48 LYS HD3 H 1.66 0.05 9 525 . 48 LYS HE2 H 2.95 0.05 9 526 . 48 LYS HE3 H 2.95 0.05 9 527 . 48 LYS HG2 H 1.32 0.05 9 528 . 48 LYS HG3 H 1.32 0.05 9 529 . 49 GLU N N 119.36 0.03 1 530 . 49 GLU CA C 55.47 0.50 1 531 . 49 GLU CB C 29.82 0.50 1 532 . 49 GLU CG C 35.57 0.50 1 533 . 49 GLU HA H 4.58 0.05 1 534 . 49 GLU H H 7.67 0.02 1 535 . 49 GLU HB2 H 2.00 0.05 9 536 . 49 GLU HB3 H 2.00 0.05 9 537 . 49 GLU HG2 H 2.28 0.05 9 538 . 49 GLU HG3 H 2.28 0.05 9 539 . 50 GLN C C 177.22 0.50 1 540 . 50 GLN CA C 58.24 0.50 1 541 . 50 GLN CB C 27.91 0.50 1 542 . 50 GLN CG C 32.74 0.50 1 543 . 50 GLN CD C 180.36 0.50 1 544 . 50 GLN HA H 3.78 0.05 1 545 . 50 GLN NE2 N 114.07 0.03 1 546 . 50 GLN HB2 H 1.94 0.05 2 547 . 50 GLN HB3 H 2.17 0.05 2 548 . 50 GLN HG2 H 2.41 0.05 9 549 . 50 GLN HG3 H 2.41 0.05 9 550 . 50 GLN HE21 H 6.52 0.05 2 551 . 50 GLN HE22 H 7.95 0.05 2 552 . 51 GLU C C 178.60 0.50 1 553 . 51 GLU N N 117.54 0.03 1 554 . 51 GLU CA C 59.45 0.50 1 555 . 51 GLU CB C 28.82 0.50 1 556 . 51 GLU CG C 36.04 0.50 1 557 . 51 GLU HA H 4.14 0.05 1 558 . 51 GLU H H 9.27 0.02 1 559 . 51 GLU HB3 H 2.01 0.05 1 560 . 51 GLU HB2 H 2.10 0.05 1 561 . 51 GLU HG2 H 2.33 0.05 9 562 . 51 GLU HG3 H 2.33 0.05 9 563 . 52 VAL C C 177.56 0.50 1 564 . 52 VAL N N 118.51 0.03 1 565 . 52 VAL CA C 65.92 0.50 1 566 . 52 VAL CB C 31.10 0.50 1 567 . 52 VAL HA H 3.64 0.05 1 568 . 52 VAL HB H 2.23 0.05 1 569 . 52 VAL H H 7.11 0.02 1 570 . 52 VAL HG1 H 0.96 0.05 1 571 . 52 VAL HG2 H 1.05 0.05 1 572 . 52 VAL CG1 C 21.34 0.50 1 573 . 52 VAL CG2 C 22.15 0.50 1 574 . 53 VAL C C 177.37 0.50 1 575 . 53 VAL N N 119.91 0.03 1 576 . 53 VAL CA C 66.17 0.50 1 577 . 53 VAL CB C 30.71 0.50 1 578 . 53 VAL HA H 3.47 0.05 1 579 . 53 VAL HB H 2.15 0.05 1 580 . 53 VAL H H 7.24 0.02 1 581 . 53 VAL HG2 H 0.92 0.05 1 582 . 53 VAL HG1 H 0.96 0.05 1 583 . 53 VAL CG2 C 21.27 0.50 1 584 . 53 VAL CG1 C 22.72 0.50 1 585 . 54 ASP C C 178.68 0.50 1 586 . 54 ASP N N 120.84 0.03 1 587 . 54 ASP CA C 57.78 0.50 1 588 . 54 ASP CB C 39.50 0.50 1 589 . 54 ASP HA H 4.15 0.05 1 590 . 54 ASP H H 8.42 0.02 1 591 . 54 ASP HB2 H 2.64 0.05 1 592 . 54 ASP HB3 H 2.78 0.05 1 593 . 55 LYS C C 179.56 0.50 1 594 . 55 LYS N N 120.85 0.03 1 595 . 55 LYS CA C 58.43 0.50 1 596 . 55 LYS CB C 31.15 0.50 1 597 . 55 LYS CD C 28.20 0.50 1 598 . 55 LYS CE C 41.71 0.50 1 599 . 55 LYS CG C 24.24 0.50 1 600 . 55 LYS HA H 4.05 0.05 1 601 . 55 LYS H H 7.50 0.02 1 602 . 55 LYS HB2 H 1.63 0.05 1 603 . 55 LYS HB3 H 1.80 0.05 1 604 . 55 LYS HD2 H 1.59 0.05 9 605 . 55 LYS HD3 H 1.59 0.05 9 606 . 55 LYS HE2 H 2.89 0.05 9 607 . 55 LYS HE3 H 2.89 0.05 9 608 . 55 LYS HG2 H 1.42 0.05 9 609 . 55 LYS HG3 H 1.42 0.05 9 610 . 56 VAL C C 177.94 0.50 1 611 . 56 VAL N N 122.22 0.03 1 612 . 56 VAL CA C 66.84 0.50 1 613 . 56 VAL CB C 30.91 0.50 1 614 . 56 VAL HA H 3.51 0.05 1 615 . 56 VAL HB H 2.04 0.05 1 616 . 56 VAL H H 8.35 0.02 1 617 . 56 VAL HG1 H 0.69 0.05 1 618 . 56 VAL HG2 H 0.97 0.05 1 619 . 56 VAL CG1 C 21.07 0.50 1 620 . 56 VAL CG2 C 22.52 0.50 1 621 . 57 MET C C 177.16 0.50 1 622 . 57 MET N N 118.92 0.03 1 623 . 57 MET CA C 57.55 0.50 1 624 . 57 MET CB C 30.17 0.50 1 625 . 57 MET CE C 17.34 0.50 1 626 . 57 MET CG C 32.91 0.50 1 627 . 57 MET HA H 4.11 0.05 1 628 . 57 MET H H 8.38 0.02 1 629 . 57 MET HB2 H 2.00 0.05 9 630 . 57 MET HB3 H 2.00 0.05 9 631 . 57 MET HE H 1.94 0.05 9 632 . 57 MET HG2 H 2.38 0.05 9 633 . 57 MET HG3 H 2.38 0.05 9 634 . 58 GLU C C 178.60 0.50 1 635 . 58 GLU N N 118.05 0.03 1 636 . 58 GLU CA C 59.12 0.50 1 637 . 58 GLU CB C 29.11 0.50 1 638 . 58 GLU CG C 36.11 0.50 1 639 . 58 GLU HA H 4.02 0.05 1 640 . 58 GLU H H 8.12 0.02 1 641 . 58 GLU HB3 H 2.10 0.05 1 642 . 58 GLU HB2 H 2.14 0.05 1 643 . 58 GLU HG3 H 2.23 0.05 1 644 . 58 GLU HG2 H 2.37 0.05 1 645 . 59 THR C C 175.18 0.50 1 646 . 59 THR N N 113.85 0.03 1 647 . 59 THR CA C 65.72 0.50 1 648 . 59 THR CB C 68.62 0.50 1 649 . 59 THR HA H 3.95 0.05 1 650 . 59 THR HB H 4.32 0.05 1 651 . 59 THR H H 7.56 0.02 1 652 . 59 THR CG2 C 20.68 0.50 1 653 . 59 THR HG2 H 1.19 0.05 1 654 . 60 LEU C C 178.06 0.50 1 655 . 60 LEU N N 119.95 0.03 1 656 . 60 LEU CA C 55.61 0.50 1 657 . 60 LEU CB C 42.69 0.50 1 658 . 60 LEU CG C 25.68 0.50 1 659 . 60 LEU HA H 4.22 0.05 1 660 . 60 LEU HG H 1.91 0.05 1 661 . 60 LEU H H 7.63 0.02 1 662 . 60 LEU HB3 H 1.44 0.05 1 663 . 60 LEU HB2 H 1.63 0.05 1 664 . 60 LEU HD1 H 0.51 0.05 1 665 . 60 LEU HD2 H 0.78 0.05 1 666 . 60 LEU CD1 C 21.72 0.50 1 667 . 60 LEU CD2 C 24.43 0.50 1 668 . 61 ASP C C 176.28 0.50 1 669 . 61 ASP N N 117.61 0.03 1 670 . 61 ASP CA C 53.32 0.50 1 671 . 61 ASP CB C 39.55 0.50 1 672 . 61 ASP HA H 4.61 0.05 1 673 . 61 ASP H H 8.16 0.02 1 674 . 61 ASP HB2 H 2.71 0.05 1 675 . 61 ASP HB3 H 2.79 0.05 1 676 . 62 SER C C 175.68 0.50 1 677 . 62 SER N N 125.14 0.03 1 678 . 62 SER CA C 59.88 0.50 1 679 . 62 SER CB C 64.02 0.50 1 680 . 62 SER HA H 4.39 0.05 1 681 . 62 SER H H 8.97 0.02 1 682 . 62 SER HB2 H 3.99 0.05 9 683 . 62 SER HB3 H 3.99 0.05 9 684 . 63 ASP C C 177.99 0.50 1 685 . 63 ASP N N 119.16 0.03 1 686 . 63 ASP CA C 53.16 0.50 1 687 . 63 ASP CB C 39.97 0.50 1 688 . 63 ASP HA H 4.67 0.05 1 689 . 63 ASP H H 8.31 0.02 1 690 . 63 ASP HB3 H 2.71 0.05 1 691 . 63 ASP HB2 H 3.03 0.05 1 692 . 64 GLY C C 175.19 0.50 1 693 . 64 GLY N N 109.58 0.03 1 694 . 64 GLY CA C 47.41 0.50 1 695 . 64 GLY H H 7.64 0.02 1 696 . 64 GLY HA3 H 3.81 0.05 1 697 . 64 GLY HA2 H 3.99 0.05 1 698 . 65 ASP C C 177.37 0.50 1 699 . 65 ASP N N 121.35 0.03 1 700 . 65 ASP CA C 53.55 0.50 1 701 . 65 ASP CB C 39.43 0.50 1 702 . 65 ASP HA H 4.54 0.05 1 703 . 65 ASP H H 8.37 0.02 1 704 . 65 ASP HB3 H 2.54 0.05 1 705 . 65 ASP HB2 H 3.07 0.05 1 706 . 66 GLY C C 176.90 0.50 1 707 . 66 GLY N N 113.85 0.03 1 708 . 66 GLY CA C 45.59 0.50 1 709 . 66 GLY H H 10.20 0.02 1 710 . 66 GLY HA2 H 3.45 0.05 1 711 . 66 GLY HA3 H 4.11 0.05 1 712 . 67 GLU C C 175.05 0.50 1 713 . 67 GLU N N 118.77 0.03 1 714 . 67 GLU CA C 54.96 0.50 1 715 . 67 GLU CB C 34.52 0.50 1 716 . 67 GLU CG C 36.19 0.50 1 717 . 67 GLU HA H 4.60 0.05 1 718 . 67 GLU H H 7.90 0.02 1 719 . 67 GLU HB3 H 1.71 0.05 1 720 . 67 GLU HB2 H 2.16 0.05 1 721 . 67 GLU HG2 H 2.02 0.05 9 722 . 67 GLU HG3 H 2.02 0.05 9 723 . 68 CYS C C 174.71 0.50 1 724 . 68 CYS N N 124.80 0.03 1 725 . 68 CYS CA C 56.81 0.50 1 726 . 68 CYS CB C 27.32 0.50 1 727 . 68 CYS HA H 5.73 0.05 1 728 . 68 CYS H H 9.45 0.02 1 729 . 68 CYS HB2 H 2.40 0.05 1 730 . 68 CYS HB3 H 3.24 0.05 1 731 . 69 ASP C C 175.57 0.50 1 732 . 69 ASP N N 132.19 0.03 1 733 . 69 ASP CA C 52.89 0.50 1 734 . 69 ASP CB C 39.97 0.50 1 735 . 69 ASP HA H 5.14 0.05 1 736 . 69 ASP H H 9.92 0.02 1 737 . 69 ASP HB2 H 2.88 0.05 1 738 . 69 ASP HB3 H 3.50 0.05 1 739 . 70 PHE C C 172.72 0.50 1 740 . 70 PHE N N 118.92 0.03 1 741 . 70 PHE CA C 62.88 0.50 1 742 . 70 PHE CB C 38.55 0.50 1 743 . 70 PHE CD1 C 131.02 0.50 1 744 . 70 PHE CD2 C 131.02 0.50 1 745 . 70 PHE CE1 C 129.17 0.50 1 746 . 70 PHE CE2 C 129.17 0.50 1 747 . 70 PHE CZ C 129.25 0.50 1 748 . 70 PHE HA H 3.11 0.05 1 749 . 70 PHE H H 8.90 0.02 1 750 . 70 PHE HB2 H 2.33 0.05 1 751 . 70 PHE HB3 H 2.46 0.05 1 752 . 70 PHE HD1 H 6.07 0.05 1 753 . 70 PHE HD2 H 6.07 0.05 1 754 . 70 PHE HE1 H 6.72 0.05 1 755 . 70 PHE HE2 H 6.72 0.05 1 756 . 70 PHE HZ H 6.88 0.05 1 757 . 71 GLN C C 179.81 0.50 1 758 . 71 GLN N N 118.94 0.03 1 759 . 71 GLN CA C 59.60 0.50 1 760 . 71 GLN CB C 27.77 0.50 1 761 . 71 GLN CG C 34.22 0.50 1 762 . 71 GLN CD C 180.16 0.50 1 763 . 71 GLN HA H 3.70 0.05 1 764 . 71 GLN H H 7.90 0.02 1 765 . 71 GLN NE2 N 112.87 0.03 1 766 . 71 GLN HB2 H 2.17 0.05 1 767 . 71 GLN HB3 H 2.24 0.05 1 768 . 71 GLN HG2 H 2.46 0.05 9 769 . 71 GLN HG3 H 2.46 0.05 9 770 . 71 GLN HE21 H 6.91 0.05 1 771 . 71 GLN HE22 H 7.61 0.05 1 772 . 72 GLU C C 179.70 0.50 1 773 . 72 GLU N N 123.68 0.03 1 774 . 72 GLU CA C 58.66 0.50 1 775 . 72 GLU CB C 29.65 0.50 1 776 . 72 GLU CG C 36.62 0.50 1 777 . 72 GLU HA H 4.11 0.05 1 778 . 72 GLU H H 8.88 0.02 1 779 . 72 GLU HB2 H 2.18 0.05 9 780 . 72 GLU HB3 H 2.18 0.05 9 781 . 72 GLU HG2 H 2.49 0.05 1 782 . 72 GLU HG3 H 2.81 0.05 1 783 . 73 PHE C C 175.81 0.50 1 784 . 73 PHE N N 123.23 0.03 1 785 . 73 PHE CA C 60.40 0.50 1 786 . 73 PHE CB C 39.07 0.50 1 787 . 73 PHE HA H 4.16 0.05 1 788 . 73 PHE H H 8.80 0.02 1 789 . 73 PHE HB2 H 2.97 0.05 1 790 . 73 PHE HB3 H 3.20 0.05 1 791 . 73 PHE CD1 C 130.66 0.50 1 792 . 73 PHE CD2 C 130.66 0.50 1 793 . 73 PHE CZ C 128.80 0.50 1 794 . 73 PHE HD1 H 6.92 0.05 1 795 . 73 PHE HD2 H 6.92 0.05 1 796 . 73 PHE HE1 H 6.81 0.05 1 797 . 73 PHE HE2 H 6.81 0.05 1 798 . 73 PHE HZ H 7.26 0.05 1 799 . 74 MET C C 179.12 0.50 1 800 . 74 MET N N 119.87 0.03 1 801 . 74 MET CA C 55.53 0.50 1 802 . 74 MET CB C 29.79 0.50 1 803 . 74 MET HE H 1.65 0.05 1 804 . 74 MET CE C 15.12 0.50 1 805 . 74 MET CG C 32.34 0.50 1 806 . 74 MET HA H 4.12 0.05 1 807 . 74 MET H H 8.19 0.02 1 808 . 74 MET HB2 H 1.88 0.05 9 809 . 74 MET HB3 H 1.88 0.05 9 810 . 74 MET HG2 H 2.23 0.05 9 811 . 74 MET HG3 H 2.23 0.05 9 812 . 75 ALA C C 180.34 0.50 1 813 . 75 ALA N N 123.74 0.03 1 814 . 75 ALA CA C 54.98 0.50 1 815 . 75 ALA CB C 16.86 0.50 1 816 . 75 ALA HA H 4.13 0.05 1 817 . 75 ALA H H 7.57 0.02 1 818 . 75 ALA HB H 1.56 0.05 1 819 . 76 PHE C C 177.75 0.50 1 820 . 76 PHE N N 121.82 0.03 1 821 . 76 PHE CA C 59.18 0.50 1 822 . 76 PHE CB C 37.86 0.50 1 823 . 76 PHE CD1 C 131.84 0.50 1 824 . 76 PHE CD2 C 131.84 0.50 1 825 . 76 PHE CE1 C 131.12 0.50 1 826 . 76 PHE CE2 C 131.12 0.50 1 827 . 76 PHE CZ C 131.84 0.50 1 828 . 76 PHE HA H 4.46 0.05 1 829 . 76 PHE H H 7.56 0.02 1 830 . 76 PHE HB3 H 3.30 0.05 1 831 . 76 PHE HB2 H 3.52 0.05 1 832 . 76 PHE HD1 H 7.02 0.05 1 833 . 76 PHE HD2 H 7.02 0.05 1 834 . 76 PHE HE1 H 7.02 0.05 1 835 . 76 PHE HE2 H 7.02 0.05 1 836 . 76 PHE HZ H 6.81 0.05 1 837 . 77 VAL C C 179.38 0.50 1 838 . 77 VAL N N 120.33 0.03 1 839 . 77 VAL CA C 66.64 0.50 1 840 . 77 VAL CB C 30.49 0.50 1 841 . 77 VAL HA H 2.92 0.05 1 842 . 77 VAL HB H 1.85 0.05 1 843 . 77 VAL H H 8.40 0.02 1 844 . 77 VAL HG2 H 0.26 0.05 1 845 . 77 VAL HG1 H 0.58 0.05 1 846 . 77 VAL CG1 C 20.03 0.50 1 847 . 77 VAL CG2 C 22.79 0.50 1 848 . 78 ALA C C 179.46 0.50 1 849 . 78 ALA N N 124.98 0.03 1 850 . 78 ALA CA C 55.88 0.50 1 851 . 78 ALA CB C 17.20 0.50 1 852 . 78 ALA HA H 3.97 0.05 1 853 . 78 ALA H H 8.42 0.02 1 854 . 78 ALA HB H 1.41 0.05 1 855 . 79 MET C C 178.78 0.50 1 856 . 79 MET N N 121.00 0.03 1 857 . 79 MET CA C 59.54 0.50 1 858 . 79 MET CB C 32.62 0.50 1 859 . 79 MET CE C 16.54 0.50 1 860 . 79 MET CG C 31.04 0.50 1 861 . 79 MET HA H 4.06 0.05 1 862 . 79 MET H H 7.92 0.02 1 863 . 79 MET HB3 H 2.18 0.05 1 864 . 79 MET HB2 H 2.37 0.05 1 865 . 79 MET HE H 2.07 0.05 1 866 . 79 MET HG2 H 2.55 0.05 1 867 . 79 MET HG3 H 2.80 0.05 1 868 . 80 ILE C C 178.60 0.50 1 869 . 80 ILE N N 119.42 0.03 1 870 . 80 ILE CA C 63.41 0.50 1 871 . 80 ILE CB C 37.25 0.50 1 872 . 80 ILE HA H 3.69 0.05 1 873 . 80 ILE HB H 1.61 0.05 1 874 . 80 ILE H H 8.19 0.02 1 875 . 80 ILE CD1 C 12.09 0.50 1 876 . 80 ILE CG1 C 27.26 0.50 1 877 . 80 ILE CG2 C 17.25 0.50 1 878 . 80 ILE HD1 H 0.33 0.05 1 879 . 80 ILE HG12 H 0.84 0.05 1 880 . 80 ILE HG13 H 1.02 0.05 1 881 . 80 ILE HG2 H 0.65 0.05 1 882 . 81 THR C C 177.15 0.50 1 883 . 81 THR N N 118.51 0.03 1 884 . 81 THR CA C 67.64 0.50 1 885 . 81 THR CB C 67.97 0.50 1 886 . 81 THR HA H 3.77 0.05 1 887 . 81 THR HB H 4.23 0.05 1 888 . 81 THR H H 8.63 0.02 1 889 . 81 THR CG2 C 22.41 0.50 1 890 . 81 THR HG2 H 1.59 0.05 1 891 . 82 THR C C 176.53 0.50 1 892 . 82 THR N N 116.81 0.03 1 893 . 82 THR CA C 67.11 0.50 1 894 . 82 THR CB C 68.70 0.50 1 895 . 82 THR HA H 3.98 0.05 1 896 . 82 THR HB H 4.32 0.05 1 897 . 82 THR H H 8.20 0.02 1 898 . 82 THR CG2 C 21.30 0.50 1 899 . 82 THR HG2 H 1.30 0.05 1 900 . 83 ALA C C 180.27 0.50 1 901 . 83 ALA N N 125.06 0.03 1 902 . 83 ALA CA C 55.16 0.50 1 903 . 83 ALA CB C 17.78 0.50 1 904 . 83 ALA HA H 4.20 0.05 1 905 . 83 ALA H H 7.77 0.02 1 906 . 83 ALA HB H 1.51 0.05 1 907 . 84 CYS C C 177.09 0.50 1 908 . 84 CYS N N 116.66 0.03 1 909 . 84 CYS CA C 62.92 0.50 1 910 . 84 CYS CB C 26.14 0.50 1 911 . 84 CYS HA H 3.86 0.05 1 912 . 84 CYS H H 8.27 0.02 1 913 . 84 CYS HB2 H 2.38 0.05 1 914 . 84 CYS HB3 H 2.77 0.05 1 915 . 85 HIS C C 176.12 0.50 1 916 . 85 HIS N N 120.10 0.03 1 917 . 85 HIS CA C 59.66 0.50 1 918 . 85 HIS HA H 3.91 0.05 1 919 . 85 HIS H H 8.20 0.02 1 920 . 86 GLU C C 177.67 0.50 1 921 . 86 GLU N N 117.20 0.03 1 922 . 86 GLU CA C 58.29 0.50 1 923 . 86 GLU CB C 28.82 0.50 1 924 . 86 GLU CG C 35.60 0.50 1 925 . 86 GLU HA H 3.90 0.05 1 926 . 86 GLU H H 7.69 0.02 1 927 . 86 GLU HB2 H 1.90 0.05 9 928 . 86 GLU HB3 H 1.90 0.05 9 929 . 86 GLU HG2 H 2.24 0.05 9 930 . 86 GLU HG3 H 2.24 0.05 9 931 . 87 PHE C C 176.52 0.50 1 932 . 87 PHE N N 117.75 0.03 1 933 . 87 PHE CB C 38.94 0.50 1 934 . 87 PHE CA C 58.88 0.50 1 935 . 87 PHE CD1 C 132.12 0.50 1 936 . 87 PHE CD2 C 132.12 0.50 1 937 . 87 PHE HA H 4.34 0.05 1 938 . 87 PHE H H 7.60 0.02 1 939 . 87 PHE HB2 H 2.75 0.05 2 940 . 87 PHE HB3 H 2.86 0.05 2 941 . 87 PHE HD1 H 6.95 0.05 1 942 . 87 PHE HD2 H 6.95 0.05 1 943 . 87 PHE HE1 H 7.14 0.05 1 944 . 87 PHE HE2 H 7.14 0.05 1 945 . 87 PHE HZ H 7.18 0.05 1 946 . 88 PHE C C 175.77 0.50 1 947 . 88 PHE N N 118.04 0.03 1 948 . 88 PHE CA C 57.92 0.50 1 949 . 88 PHE CB C 38.85 0.50 1 950 . 88 PHE CD1 C 132.12 0.50 1 951 . 88 PHE CD2 C 132.12 0.50 1 952 . 88 PHE HA H 4.45 0.05 1 953 . 88 PHE H H 7.78 0.02 1 954 . 88 PHE HB2 H 2.79 0.05 1 955 . 88 PHE HB3 H 3.07 0.05 1 956 . 88 PHE HD1 H 7.10 0.05 1 957 . 88 PHE HD2 H 7.10 0.05 1 958 . 88 PHE HE1 H 7.21 0.05 1 959 . 88 PHE HE2 H 7.21 0.05 1 960 . 88 PHE HZ H 7.21 0.05 1 961 . 89 GLU C C 175.81 0.50 1 962 . 89 GLU N N 120.86 0.03 1 963 . 89 GLU CA C 56.38 0.50 1 964 . 89 GLU CB C 30.24 0.50 1 965 . 89 GLU CG C 35.64 0.50 1 966 . 89 GLU HA H 4.15 0.05 1 967 . 89 GLU H H 7.75 0.02 1 968 . 89 GLU HB2 H 1.77 0.05 1 969 . 89 GLU HB3 H 1.89 0.05 1 970 . 89 GLU HG2 H 2.01 0.05 9 971 . 89 GLU HG3 H 2.01 0.05 9 972 . 90 HIS C C 173.86 0.50 1 973 . 90 HIS N N 120.12 0.03 1 974 . 90 HIS CA C 55.56 0.50 1 975 . 90 HIS CB C 30.09 0.50 1 976 . 90 HIS HA H 4.52 0.05 1 977 . 90 HIS H H 7.90 0.02 1 978 . 90 HIS HB2 H 2.96 0.05 2 979 . 90 HIS HB3 H 3.01 0.05 2 980 . 91 GLU N N 127.78 0.03 1 981 . 91 GLU CA C 58.17 0.50 1 982 . 91 GLU CB C 30.45 0.50 1 983 . 91 GLU CG C 36.27 0.50 1 984 . 91 GLU HA H 4.08 0.05 1 985 . 91 GLU H H 8.06 0.02 1 986 . 91 GLU HB2 H 1.88 0.05 1 987 . 91 GLU HB3 H 2.03 0.05 1 988 . 91 GLU HG2 H 2.18 0.05 9 989 . 91 GLU HG3 H 2.18 0.05 9 stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $Set_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'NDR kinase 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 . 3 LEU H H 8.33 0.02 1 2 . 3 LEU HA H 4.32 0.05 1 3 . 3 LEU HB2 H 1.55 0.05 9 4 . 3 LEU HB3 H 1.55 0.05 9 5 . 3 LEU HD1 H 0.72 0.05 9 6 . 3 LEU HD2 H 0.72 0.05 9 7 . 4 ARG H H 8.29 0.02 1 8 . 4 ARG HA H 4.28 0.05 1 9 . 5 ARG H H 8.29 0.02 1 10 . 5 ARG HA H 4.28 0.05 1 11 . 5 ARG HB2 H 1.71 0.05 1 12 . 5 ARG HB3 H 1.79 0.05 1 13 . 5 ARG HG2 H 1.57 0.05 9 14 . 5 ARG HG3 H 1.57 0.05 9 15 . 5 ARG HD2 H 3.15 0.05 9 16 . 5 ARG HD3 H 3.15 0.05 9 17 . 6 SER H H 8.33 0.02 1 18 . 6 SER HA H 4.36 0.05 1 19 . 6 SER HB2 H 3.75 0.05 1 20 . 6 SER HB3 H 3.80 0.05 1 21 . 7 ALA H H 7.89 0.02 1 22 . 7 ALA HA H 4.19 0.05 1 23 . 7 ALA HB H 1.25 0.05 1 24 . 8 HIS H H 7.57 0.02 1 25 . 8 HIS HA H 4.35 0.05 1 26 . 8 HIS HB2 H 2.90 0.05 1 27 . 8 HIS HB3 H 3.11 0.05 1 28 . 9 ALA H H 8.11 0.02 1 29 . 9 ALA HA H 4.24 0.05 1 30 . 9 ALA HB H 1.30 0.05 1 31 . 10 ARG H H 8.19 0.02 1 32 . 10 ARG HA H 4.29 0.05 1 33 . 10 ARG HB2 H 1.71 0.05 1 34 . 10 ARG HB3 H 1.80 0.05 1 35 . 11 LYS H H 8.19 0.02 1 36 . 11 LYS HA H 3.88 0.05 1 37 . 11 LYS HB2 H 1.77 0.05 9 38 . 11 LYS HB3 H 1.77 0.05 9 39 . 11 LYS HG2 H 1.11 0.05 9 40 . 11 LYS HG3 H 1.11 0.05 9 41 . 11 LYS HD2 H 1.62 0.05 9 42 . 11 LYS HD3 H 1.62 0.05 9 43 . 11 LYS HE2 H 2.93 0.05 9 44 . 11 LYS HE3 H 2.93 0.05 9 45 . 12 GLU H H 8.51 0.02 1 46 . 12 GLU HA H 4.23 0.05 1 47 . 12 GLU HB2 H 1.93 0.05 1 48 . 12 GLU HB3 H 2.05 0.05 1 49 . 12 GLU HG2 H 2.23 0.05 9 50 . 12 GLU HG3 H 2.23 0.05 9 51 . 13 THR H H 7.89 0.02 1 52 . 13 THR HA H 4.22 0.05 1 53 . 13 THR HB H 4.09 0.05 1 54 . 13 THR HG2 H 1.10 0.05 1 55 . 14 GLU H H 8.22 0.02 1 56 . 14 GLU HA H 4.13 0.05 1 57 . 14 GLU HB2 H 1.86 0.05 9 58 . 14 GLU HB3 H 1.86 0.05 9 59 . 14 GLU HG2 H 2.05 0.05 9 60 . 14 GLU HG3 H 2.12 0.05 9 61 . 15 PHE H H 7.90 0.02 1 62 . 15 PHE HA H 4.49 0.05 1 63 . 15 PHE HB2 H 3.00 0.05 9 64 . 15 PHE HB3 H 3.00 0.05 9 65 . 15 PHE HD1 H 7.17 0.05 1 66 . 15 PHE HD2 H 7.17 0.05 1 67 . 15 PHE HE1 H 7.25 0.05 1 68 . 15 PHE HE2 H 7.25 0.05 1 69 . 15 PHE HZ H 7.22 0.05 1 70 . 16 LEU H H 7.73 0.02 1 71 . 16 LEU HA H 4.29 0.05 1 72 . 16 LEU HB2 H 1.47 0.05 9 73 . 16 LEU HB3 H 1.47 0.05 9 74 . 16 LEU HG H 1.44 0.05 1 75 . 16 LEU HD1 H 0.75 0.05 9 76 . 16 LEU HD2 H 0.75 0.05 9 77 . 17 ARG H H 7.67 0.02 1 78 . 17 ARG HA H 4.10 0.05 1 79 . 17 ARG HB2 H 1.75 0.05 9 80 . 17 ARG HB3 H 1.75 0.05 9 81 . 17 ARG HG2 H 1.64 0.05 9 82 . 17 ARG HG3 H 1.64 0.05 9 83 . 18 LEU H H 7.85 0.02 1 84 . 18 LEU HA H 4.18 0.05 1 85 . 18 LEU HB2 H 1.46 0.05 9 86 . 18 LEU HB3 H 1.46 0.05 9 87 . 18 LEU HG H 1.49 0.05 1 88 . 18 LEU HD1 H 0.84 0.05 9 89 . 18 LEU HD2 H 0.84 0.05 9 90 . 19 LYS H H 7.83 0.02 1 91 . 19 LYS HA H 4.10 0.05 1 92 . 19 LYS HB2 H 1.76 0.05 9 93 . 19 LYS HB3 H 1.76 0.05 9 94 . 19 LYS HG2 H 1.33 0.05 9 95 . 19 LYS HG3 H 1.33 0.05 9 96 . 19 LYS HD2 H 1.65 0.05 9 97 . 19 LYS HD3 H 1.65 0.05 9 98 . 19 LYS HE2 H 2.86 0.05 9 99 . 19 LYS HE3 H 2.86 0.05 9 100 . 20 ARG H H 8.08 0.02 1 101 . 20 ARG HA H 4.24 0.05 1 102 . 20 ARG HB2 H 1.78 0.05 9 103 . 20 ARG HB3 H 1.78 0.05 9 104 . 20 ARG HG2 H 1.70 0.05 9 105 . 20 ARG HG3 H 1.70 0.05 9 106 . 21 THR HA H 4.17 0.05 1 107 . 21 THR HB H 4.17 0.05 1 108 . 21 THR HG2 H 1.11 0.05 1 109 . 22 ARG H H 8.11 0.02 1 110 . 22 ARG HA H 4.21 0.05 1 111 . 22 ARG HB2 H 1.77 0.05 1 112 . 22 ARG HB3 H 1.65 0.05 1 113 . 22 ARG HG2 H 1.53 0.05 9 114 . 22 ARG HG3 H 1.53 0.05 9 115 . 23 LEU H H 8.01 0.02 1 116 . 23 LEU HA H 4.24 0.05 1 117 . 23 LEU HB2 H 1.52 0.05 9 118 . 23 LEU HB3 H 1.52 0.05 9 119 . 23 LEU HG H 1.52 0.05 1 120 . 23 LEU HD1 H 0.72 0.05 9 121 . 23 LEU HD2 H 0.72 0.05 9 122 . 24 GLY H H 8.13 0.02 1 123 . 24 GLY HA2 H 3.85 0.05 9 124 . 24 GLY HA3 H 3.85 0.05 9 125 . 25 LEU H H 7.52 0.02 1 126 . 25 LEU HA H 4.13 0.05 1 127 . 25 LEU HB2 H 1.49 0.05 9 128 . 25 LEU HB3 H 1.49 0.05 9 129 . 25 LEU HG H 1.49 0.05 1 130 . 25 LEU HD1 H 0.74 0.05 9 131 . 25 LEU HD2 H 0.74 0.05 9 stop_ save_