data_6174 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and sidechain 1H, 13C and 15N chemical shift assignments of the ThKaiA180C-CIIABD complex ; _BMRB_accession_number 6174 _BMRB_flat_file_name bmr6174.str _Entry_type original _Submission_date 2004-04-02 _Accession_date 2004-04-07 _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 Vakonakis Ioannis . . 2 LiWang Andy C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 801 "13C chemical shifts" 484 "15N chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-09-07 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 5824 'Chemical shifts of free ThKaiA180C (oxidized form)' 5825 'Chemical shifts of free ThKaiA180C (reduced form)' stop_ _Original_release_date 2004-04-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the C-terminal domain of the clock protein KaiA in complex with a KaiC-derived peptide: Implications for KaiC regulation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15256595 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vakonakis Ioannis . . 2 LiWang Andy C. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 101 _Journal_issue 30 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10925 _Page_last 10930 _Year 2004 _Details . loop_ _Keyword 'NMR structure' 'circadian clock' 'protein complex' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ThKaiA180C-CIIABD complex' _Abbreviation_common 'ThKaiA180C-CIIABD complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'C-terminal domain of KaiA subunit 1' $ThKaiA180C 'C-terminal domain of KaiA subunit 2' $ThKaiA180C 'C-terminal domain of KaiA subunit 3' $CIIABD 'C-terminal domain of KaiA subunit 4' $CIIABD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state tetramer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'C-terminal domain of KaiA subunit 1' 1 'C-terminal domain of KaiA subunit 2' 2 'C-terminal domain of KaiA subunit 3' 2 'C-terminal domain of KaiA subunit 4' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ThKaiA180C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ThKaiA180C _Name_variant 'C-terminal domain of KaiA' _Abbreviation_common 'C-terminal domain of KaiA' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'circadian clock protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; AMARMSPADKRKLLDELRSI YRTIVLEYFNTDAKVNERID EFVSKAFFADISVSQVLEIH VELMDTFSKQLKLEGRSEDI LLDYRLTLIDVIAHLCEMYR RSIPREV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 MET 3 3 ALA 4 4 ARG 5 5 MET 6 6 SER 7 7 PRO 8 8 ALA 9 9 ASP 10 10 LYS 11 11 ARG 12 12 LYS 13 13 LEU 14 14 LEU 15 15 ASP 16 16 GLU 17 17 LEU 18 18 ARG 19 19 SER 20 20 ILE 21 21 TYR 22 22 ARG 23 23 THR 24 24 ILE 25 25 VAL 26 26 LEU 27 27 GLU 28 28 TYR 29 29 PHE 30 30 ASN 31 31 THR 32 32 ASP 33 33 ALA 34 34 LYS 35 35 VAL 36 36 ASN 37 37 GLU 38 38 ARG 39 39 ILE 40 40 ASP 41 41 GLU 42 42 PHE 43 43 VAL 44 44 SER 45 45 LYS 46 46 ALA 47 47 PHE 48 48 PHE 49 49 ALA 50 50 ASP 51 51 ILE 52 52 SER 53 53 VAL 54 54 SER 55 55 GLN 56 56 VAL 57 57 LEU 58 58 GLU 59 59 ILE 60 60 HIS 61 61 VAL 62 62 GLU 63 63 LEU 64 64 MET 65 65 ASP 66 66 THR 67 67 PHE 68 68 SER 69 69 LYS 70 70 GLN 71 71 LEU 72 72 LYS 73 73 LEU 74 74 GLU 75 75 GLY 76 76 ARG 77 77 SER 78 78 GLU 79 79 ASP 80 80 ILE 81 81 LEU 82 82 LEU 83 83 ASP 84 84 TYR 85 85 ARG 86 86 LEU 87 87 THR 88 88 LEU 89 89 ILE 90 90 ASP 91 91 VAL 92 92 ILE 93 93 ALA 94 94 HIS 95 95 LEU 96 96 CYS 97 97 GLU 98 98 MET 99 99 TYR 100 100 ARG 101 101 ARG 102 102 SER 103 103 ILE 104 104 PRO 105 105 ARG 106 106 GLU 107 107 VAL 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 BMRB 5824 'Thermosynechococcus KaiA' 100.00 107 100.00 100.00 1.41e-54 BMRB 5825 'Thermosynechococcus KaiA' 100.00 107 100.00 100.00 1.41e-54 PDB 1Q6A 'Solution Structure Of The C-Terminal Domain Of Thermosynechococcus Elongatus Kaia (Thkaia180c); Averaged Minimized Structure' 100.00 107 100.00 100.00 1.41e-54 PDB 1Q6B 'Solution Structure Of The C-Terminal Domain Of Thermosynechococcus Elongatus Kaia (Thkaia180c); Ensemble Of 25 Structures' 100.00 107 100.00 100.00 1.41e-54 PDB 1SUY 'Nmr Structure Of The Thkaia180c-Ciiabd Complex (Average Minimized Structure)' 100.00 107 100.00 100.00 1.41e-54 PDB 1SV1 'Nmr Structure Of The Thkaia180c-Ciiabd Complex (25- Structure Ensemble)' 100.00 107 100.00 100.00 1.41e-54 PDB 1V2Z 'Crystal Structure Of The C-Terminal Domain Of Thermosynechococcus Elongatus Bp-1 Kaia' 97.20 111 100.00 100.00 9.14e-53 DBJ BAB85983 'circadian clock protein KaiA [Synechococcus elongatus]' 97.20 283 100.00 100.00 4.35e-53 DBJ BAC08033 'kaiA [Thermosynechococcus elongatus BP-1]' 97.20 283 100.00 100.00 4.35e-53 DBJ BAD21221 'circadian clock protein KaiA [Thermosynechococcus vulcanus]' 97.20 283 100.00 100.00 4.35e-53 REF NP_681271 'circadian clock protein KaiA [Thermosynechococcus elongatus BP-1]' 97.20 283 100.00 100.00 4.35e-53 SWISS-PROT Q6L8K1 'Circadian clock protein kaiA' 97.20 283 100.00 100.00 4.35e-53 SWISS-PROT Q79V62 'Circadian clock protein kaiA' 97.20 283 100.00 100.00 4.35e-53 stop_ save_ save_CIIABD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CIIABD _Name_variant CIIABD _Abbreviation_common CIIABD _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'circadian clock protein' stop_ _Details . _Residue_count 34 _Mol_residue_sequence ; AMAGIISGTPTRISVDEKTE LARIAKGMQDLESE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 MET 3 3 ALA 4 4 GLY 5 5 ILE 6 6 ILE 7 7 SER 8 8 GLY 9 9 THR 10 10 PRO 11 11 THR 12 12 ARG 13 13 ILE 14 14 SER 15 15 VAL 16 16 ASP 17 17 GLU 18 18 LYS 19 19 THR 20 20 GLU 21 21 LEU 22 22 ALA 23 23 ARG 24 24 ILE 25 25 ALA 26 26 LYS 27 27 GLY 28 28 MET 29 29 GLN 30 30 ASP 31 31 LEU 32 32 GLU 33 33 SER 34 34 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 PDB 1SUY 'Nmr Structure Of The Thkaia180c-Ciiabd Complex (Average Minimized Structure)' 100.00 34 100.00 100.00 2.54e-10 PDB 1SV1 'Nmr Structure Of The Thkaia180c-Ciiabd Complex (25- Structure Ensemble)' 100.00 34 100.00 100.00 2.54e-10 DBJ BAB85985 'circadian clock protein KaiC [Synechococcus elongatus]' 91.18 518 100.00 100.00 5.94e-09 DBJ BAC08035 'kaiC [Thermosynechococcus elongatus BP-1]' 91.18 518 100.00 100.00 5.94e-09 DBJ BAD21223 'circadian clock protein KaiC [Thermosynechococcus vulcanus]' 91.18 518 100.00 100.00 5.94e-09 REF NP_681273 'circadian clock protein KaiC [Thermosynechococcus elongatus BP-1]' 91.18 518 100.00 100.00 5.94e-09 SWISS-PROT Q6L8J9 'Circadian clock protein kinase kaiC' 91.18 518 100.00 100.00 5.94e-09 SWISS-PROT Q79V60 'Circadian clock protein kinase kaiC' 91.18 518 100.00 100.00 5.94e-09 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ThKaiA180C 'Thermosynechococcus elongatus' 146786 Bacteria . Thermosynechococcus elongatus $CIIABD 'Thermosynechococcus elongatus' 146786 Bacteria . Thermosynechococcus elongatus 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 $ThKaiA180C 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3) plasmid pET32a $CIIABD 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3) plasmid pET32a 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 $ThKaiA180C 1.1 mM '[U-13C; U-15N]' $CIIABD 1.1 mM . NaCl 20 mM . NaH2PO4 20 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ThKaiA180C 1.1 mM . $CIIABD 1.1 mM '[U-13C; U-15N]' NaCl 20 mM . NaH2PO4 20 mM . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Task 'Data acquisition' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.1 loop_ _Task 'Data processing' stop_ _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version 4.2.6 loop_ _Task 'Data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_CBCANH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_HBHA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label . save_ save_HC(C)H-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name HC(C)H-COSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_cond_set_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.12 0.02 M pH 7 0.05 n/a temperature 323 0.2 K 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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 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_ _Experiment_label CBCA(CO)NH CBCANH HBHA(CO)NH HC(C)H-COSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_set_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'C-terminal domain of KaiA 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 1 ALA HA H 4.01 0.02 1 2 1 1 ALA HB H 1.48 0.02 1 3 1 1 ALA CA C 51.91 0.10 1 4 1 1 ALA CB C 20.13 0.10 1 5 2 2 MET HA H 4.59 0.02 1 6 2 2 MET HB2 H 2.04 0.02 1 7 2 2 MET HB3 H 2.04 0.02 1 8 2 2 MET HG2 H 2.59 0.02 1 9 2 2 MET HG3 H 2.59 0.02 1 10 2 2 MET HE H 2.03 0.02 1 11 2 2 MET CA C 55.34 0.10 1 12 2 2 MET CB C 35.04 0.10 1 13 2 2 MET CG C 32.26 0.10 1 14 2 2 MET CE C 17.33 0.10 1 15 3 3 ALA HA H 4.36 0.02 1 16 3 3 ALA HB H 1.38 0.02 1 17 3 3 ALA CA C 52.36 0.10 1 18 3 3 ALA CB C 19.58 0.10 1 19 4 4 ARG HA H 3.82 0.02 1 20 4 4 ARG HG2 H 1.63 0.02 1 21 4 4 ARG HG3 H 1.66 0.02 1 22 4 4 ARG HD2 H 3.21 0.02 1 23 4 4 ARG HD3 H 3.21 0.02 1 24 4 4 ARG CA C 55.98 0.10 1 25 4 4 ARG CG C 27.28 0.10 1 26 4 4 ARG CD C 43.36 0.10 1 27 5 5 MET HA H 4.49 0.02 1 28 5 5 MET HB2 H 2.02 0.02 1 29 5 5 MET HB3 H 2.07 0.02 1 30 5 5 MET HG2 H 2.63 0.02 1 31 5 5 MET HG3 H 2.63 0.02 1 32 5 5 MET CA C 55.74 0.10 1 33 5 5 MET CB C 33.39 0.10 1 34 5 5 MET CG C 31.57 0.10 1 35 6 6 SER HA H 4.77 0.02 1 36 6 6 SER HB2 H 4.06 0.02 1 37 6 6 SER HB3 H 4.27 0.02 1 38 6 6 SER CA C 56.71 0.10 1 39 6 6 SER CB C 63.11 0.10 1 40 7 7 PRO HA H 4.29 0.02 1 41 7 7 PRO HB2 H 1.99 0.02 1 42 7 7 PRO HB3 H 2.44 0.02 1 43 7 7 PRO HG2 H 2.10 0.02 1 44 7 7 PRO HG3 H 2.23 0.02 1 45 7 7 PRO HD2 H 3.92 0.02 1 46 7 7 PRO HD3 H 3.98 0.02 1 47 7 7 PRO CA C 65.71 0.10 1 48 7 7 PRO CB C 31.88 0.10 1 49 7 7 PRO CG C 27.90 0.10 1 50 7 7 PRO CD C 50.50 0.10 1 51 8 8 ALA HA H 4.15 0.02 1 52 8 8 ALA HB H 1.43 0.02 1 53 8 8 ALA CA C 54.82 0.10 1 54 8 8 ALA CB C 18.58 0.10 1 55 9 9 ASP H H 7.76 0.02 1 56 9 9 ASP HA H 4.53 0.02 1 57 9 9 ASP HB2 H 2.86 0.02 1 58 9 9 ASP HB3 H 2.75 0.02 1 59 9 9 ASP CA C 56.70 0.10 1 60 9 9 ASP CB C 40.54 0.10 1 61 9 9 ASP N N 119.78 0.10 1 62 10 10 LYS H H 8.38 0.02 1 63 10 10 LYS HA H 4.01 0.02 1 64 10 10 LYS HB2 H 1.84 0.02 1 65 10 10 LYS HB3 H 1.84 0.02 1 66 10 10 LYS HG2 H 1.48 0.02 1 67 10 10 LYS HG3 H 1.48 0.02 1 68 10 10 LYS HD2 H 1.72 0.02 1 69 10 10 LYS HD3 H 1.72 0.02 1 70 10 10 LYS HE2 H 2.99 0.02 1 71 10 10 LYS HE3 H 2.99 0.02 1 72 10 10 LYS CA C 59.46 0.10 1 73 10 10 LYS CB C 32.27 0.10 1 74 10 10 LYS CG C 25.65 0.10 1 75 10 10 LYS CD C 29.44 0.10 1 76 10 10 LYS CE C 41.86 0.10 1 77 10 10 LYS N N 122.25 0.10 1 78 11 11 ARG H H 7.92 0.02 1 79 11 11 ARG HA H 4.01 0.02 1 80 11 11 ARG HB2 H 1.97 0.02 1 81 11 11 ARG HB3 H 1.97 0.02 1 82 11 11 ARG HG2 H 1.72 0.02 1 83 11 11 ARG HG3 H 1.78 0.02 1 84 11 11 ARG HD2 H 3.25 0.02 1 85 11 11 ARG HD3 H 3.25 0.02 1 86 11 11 ARG CA C 59.46 0.10 1 87 11 11 ARG CB C 29.81 0.10 1 88 11 11 ARG CG C 27.41 0.10 1 89 11 11 ARG CD C 43.22 0.10 1 90 11 11 ARG N N 118.57 0.10 1 91 12 12 LYS H H 7.58 0.02 1 92 12 12 LYS HA H 4.19 0.02 1 93 12 12 LYS HB2 H 1.92 0.02 1 94 12 12 LYS HB3 H 1.97 0.02 1 95 12 12 LYS HG2 H 1.51 0.02 1 96 12 12 LYS HG3 H 1.64 0.02 1 97 12 12 LYS HD2 H 1.77 0.02 1 98 12 12 LYS HD3 H 1.77 0.02 1 99 12 12 LYS HE2 H 3.03 0.02 1 100 12 12 LYS HE3 H 3.03 0.02 1 101 12 12 LYS CA C 59.27 0.10 1 102 12 12 LYS CB C 32.47 0.10 1 103 12 12 LYS CG C 25.03 0.10 1 104 12 12 LYS CD C 29.25 0.10 1 105 12 12 LYS CE C 42.00 0.10 1 106 12 12 LYS N N 118.98 0.10 1 107 13 13 LEU H H 7.82 0.02 1 108 13 13 LEU HA H 4.29 0.02 1 109 13 13 LEU HB2 H 1.84 0.02 1 110 13 13 LEU HB3 H 1.79 0.02 1 111 13 13 LEU HG H 1.70 0.02 1 112 13 13 LEU HD1 H 0.95 0.02 1 113 13 13 LEU HD2 H 0.92 0.02 1 114 13 13 LEU CA C 57.33 0.10 1 115 13 13 LEU CB C 41.33 0.10 1 116 13 13 LEU CG C 27.68 0.10 1 117 13 13 LEU CD1 C 24.61 0.10 1 118 13 13 LEU CD2 C 24.97 0.10 1 119 13 13 LEU N N 121.25 0.10 1 120 14 14 LEU H H 8.38 0.02 1 121 14 14 LEU HA H 3.95 0.02 1 122 14 14 LEU HB2 H 1.90 0.02 1 123 14 14 LEU HB3 H 1.59 0.02 1 124 14 14 LEU HG H 1.73 0.02 1 125 14 14 LEU HD1 H 0.85 0.02 1 126 14 14 LEU HD2 H 0.90 0.02 1 127 14 14 LEU CA C 58.45 0.10 1 128 14 14 LEU CB C 41.36 0.10 1 129 14 14 LEU CG C 27.60 0.10 1 130 14 14 LEU CD1 C 23.64 0.10 1 131 14 14 LEU CD2 C 24.86 0.10 1 132 14 14 LEU N N 120.41 0.10 1 133 15 15 ASP H H 7.95 0.02 1 134 15 15 ASP HA H 4.54 0.02 1 135 15 15 ASP HB2 H 2.90 0.02 1 136 15 15 ASP HB3 H 2.73 0.02 1 137 15 15 ASP CA C 57.89 0.10 1 138 15 15 ASP CB C 40.23 0.10 1 139 15 15 ASP N N 119.39 0.10 1 140 16 16 GLU H H 7.93 0.02 1 141 16 16 GLU HA H 4.20 0.02 1 142 16 16 GLU HB2 H 2.30 0.02 1 143 16 16 GLU HB3 H 2.33 0.02 1 144 16 16 GLU HG2 H 2.47 0.02 1 145 16 16 GLU HG3 H 2.47 0.02 1 146 16 16 GLU CA C 59.70 0.10 1 147 16 16 GLU CB C 29.69 0.10 1 148 16 16 GLU CG C 36.42 0.10 1 149 16 16 GLU N N 122.83 0.10 1 150 17 17 LEU H H 8.77 0.02 1 151 17 17 LEU HA H 4.10 0.02 1 152 17 17 LEU HB2 H 2.08 0.02 1 153 17 17 LEU HB3 H 1.41 0.02 1 154 17 17 LEU HG H 1.80 0.02 1 155 17 17 LEU HD1 H 0.52 0.02 1 156 17 17 LEU HD2 H 0.31 0.02 1 157 17 17 LEU CA C 58.38 0.10 1 158 17 17 LEU CB C 40.70 0.10 1 159 17 17 LEU CG C 26.51 0.10 1 160 17 17 LEU CD1 C 26.14 0.10 1 161 17 17 LEU CD2 C 22.84 0.10 1 162 17 17 LEU N N 119.26 0.10 1 163 18 18 ARG H H 8.56 0.02 1 164 18 18 ARG HA H 4.07 0.02 1 165 18 18 ARG HB2 H 2.10 0.02 1 166 18 18 ARG HB3 H 2.10 0.02 1 167 18 18 ARG HG2 H 1.77 0.02 1 168 18 18 ARG HG3 H 1.77 0.02 1 169 18 18 ARG HD2 H 3.34 0.02 1 170 18 18 ARG HD3 H 3.34 0.02 1 171 18 18 ARG CA C 60.66 0.10 1 172 18 18 ARG CB C 30.55 0.10 1 173 18 18 ARG CG C 29.25 0.10 1 174 18 18 ARG CD C 43.44 0.10 1 175 18 18 ARG N N 119.45 0.10 1 176 19 19 SER H H 7.71 0.02 1 177 19 19 SER HA H 4.32 0.02 1 178 19 19 SER HB2 H 4.16 0.02 1 179 19 19 SER HB3 H 4.16 0.02 1 180 19 19 SER CA C 61.74 0.10 1 181 19 19 SER CB C 62.90 0.10 1 182 19 19 SER N N 115.34 0.10 1 183 20 20 ILE H H 8.55 0.02 1 184 20 20 ILE HA H 3.92 0.02 1 185 20 20 ILE HB H 2.08 0.02 1 186 20 20 ILE HG12 H 1.13 0.02 1 187 20 20 ILE HG13 H 2.11 0.02 1 188 20 20 ILE HG2 H 1.21 0.02 1 189 20 20 ILE HD1 H 0.90 0.02 1 190 20 20 ILE CA C 65.52 0.10 1 191 20 20 ILE CB C 39.13 0.10 1 192 20 20 ILE CG1 C 28.63 0.10 1 193 20 20 ILE CG2 C 19.09 0.10 1 194 20 20 ILE CD1 C 14.77 0.10 1 195 20 20 ILE N N 122.36 0.10 1 196 21 21 TYR H H 9.07 0.02 1 197 21 21 TYR HA H 3.79 0.02 1 198 21 21 TYR HB2 H 3.21 0.02 1 199 21 21 TYR HB3 H 2.82 0.02 1 200 21 21 TYR HD1 H 6.30 0.02 3 201 21 21 TYR HE1 H 6.39 0.02 3 202 21 21 TYR CA C 63.03 0.10 1 203 21 21 TYR CB C 38.60 0.10 1 204 21 21 TYR CD1 C 132.04 0.10 3 205 21 21 TYR CE1 C 117.15 0.10 3 206 21 21 TYR N N 121.47 0.10 1 207 22 22 ARG H H 7.87 0.02 1 208 22 22 ARG HA H 3.83 0.02 1 209 22 22 ARG HB2 H 2.02 0.02 1 210 22 22 ARG HB3 H 2.12 0.02 1 211 22 22 ARG HG2 H 1.62 0.02 1 212 22 22 ARG HG3 H 1.68 0.02 1 213 22 22 ARG HD2 H 3.28 0.02 1 214 22 22 ARG HD3 H 3.28 0.02 1 215 22 22 ARG CA C 60.14 0.10 1 216 22 22 ARG CB C 29.46 0.10 1 217 22 22 ARG CG C 28.04 0.10 1 218 22 22 ARG CD C 43.43 0.10 1 219 22 22 ARG N N 116.39 0.10 1 220 23 23 THR H H 7.49 0.02 1 221 23 23 THR HA H 3.91 0.02 1 222 23 23 THR HB H 4.37 0.02 1 223 23 23 THR HG2 H 1.22 0.02 1 224 23 23 THR CA C 67.00 0.10 1 225 23 23 THR CB C 68.61 0.10 1 226 23 23 THR CG2 C 22.25 0.10 1 227 23 23 THR N N 114.02 0.10 1 228 24 24 ILE H H 8.05 0.02 1 229 24 24 ILE HA H 3.33 0.02 1 230 24 24 ILE HB H 1.68 0.02 1 231 24 24 ILE HG12 H 0.60 0.02 1 232 24 24 ILE HG13 H 1.72 0.02 1 233 24 24 ILE HG2 H 0.46 0.02 1 234 24 24 ILE HD1 H 0.63 0.02 1 235 24 24 ILE CA C 66.17 0.10 1 236 24 24 ILE CB C 37.27 0.10 1 237 24 24 ILE CG1 C 30.26 0.10 1 238 24 24 ILE CG2 C 17.07 0.10 1 239 24 24 ILE CD1 C 14.67 0.10 1 240 24 24 ILE N N 121.35 0.10 1 241 25 25 VAL H H 7.85 0.02 1 242 25 25 VAL HA H 3.35 0.02 1 243 25 25 VAL HB H 1.85 0.02 1 244 25 25 VAL HG1 H 0.23 0.02 1 245 25 25 VAL HG2 H 0.49 0.02 1 246 25 25 VAL CA C 67.01 0.10 1 247 25 25 VAL CB C 31.43 0.10 1 248 25 25 VAL CG1 C 21.03 0.10 1 249 25 25 VAL CG2 C 24.13 0.10 1 250 25 25 VAL N N 117.38 0.10 1 251 26 26 LEU H H 8.10 0.02 1 252 26 26 LEU HA H 4.09 0.02 1 253 26 26 LEU HB2 H 2.00 0.02 1 254 26 26 LEU HB3 H 1.59 0.02 1 255 26 26 LEU HG H 1.94 0.02 1 256 26 26 LEU HD1 H 0.94 0.02 1 257 26 26 LEU HD2 H 0.87 0.02 1 258 26 26 LEU CA C 57.80 0.10 1 259 26 26 LEU CB C 42.04 0.10 1 260 26 26 LEU CG C 27.22 0.10 1 261 26 26 LEU CD1 C 25.60 0.10 1 262 26 26 LEU CD2 C 23.07 0.10 1 263 26 26 LEU N N 117.10 0.10 1 264 27 27 GLU H H 7.86 0.02 1 265 27 27 GLU HA H 4.56 0.02 1 266 27 27 GLU HB2 H 1.88 0.02 1 267 27 27 GLU HB3 H 2.10 0.02 1 268 27 27 GLU HG2 H 2.22 0.02 1 269 27 27 GLU HG3 H 2.43 0.02 1 270 27 27 GLU CA C 56.40 0.10 1 271 27 27 GLU CB C 30.74 0.10 1 272 27 27 GLU CG C 36.43 0.10 1 273 27 27 GLU N N 115.73 0.10 1 274 28 28 TYR H H 7.87 0.02 1 275 28 28 TYR HA H 3.64 0.02 1 276 28 28 TYR HB2 H 2.30 0.02 1 277 28 28 TYR HB3 H 3.67 0.02 1 278 28 28 TYR HD1 H 5.74 0.02 3 279 28 28 TYR HE1 H 6.48 0.02 3 280 28 28 TYR CA C 64.20 0.10 1 281 28 28 TYR CB C 38.79 0.10 1 282 28 28 TYR CD1 C 133.12 0.10 3 283 28 28 TYR CE1 C 117.61 0.10 3 284 28 28 TYR N N 121.01 0.10 1 285 29 29 PHE H H 8.29 0.02 1 286 29 29 PHE HA H 4.66 0.02 1 287 29 29 PHE HB2 H 2.78 0.02 1 288 29 29 PHE HB3 H 3.57 0.02 1 289 29 29 PHE HD1 H 7.42 0.02 3 290 29 29 PHE HE1 H 7.05 0.02 3 291 29 29 PHE HZ H 7.23 0.02 1 292 29 29 PHE CA C 57.62 0.10 1 293 29 29 PHE CB C 38.47 0.10 1 294 29 29 PHE CD1 C 132.47 0.10 3 295 29 29 PHE CE1 C 131.52 0.10 3 296 29 29 PHE CZ C 129.51 0.10 1 297 29 29 PHE N N 111.41 0.10 1 298 30 30 ASN H H 7.76 0.02 1 299 30 30 ASN HA H 4.91 0.02 1 300 30 30 ASN HB2 H 2.91 0.02 1 301 30 30 ASN HB3 H 3.15 0.02 1 302 30 30 ASN HD21 H 6.91 0.02 1 303 30 30 ASN HD22 H 7.77 0.02 1 304 30 30 ASN CA C 52.48 0.10 1 305 30 30 ASN CB C 38.41 0.10 1 306 30 30 ASN N N 119.85 0.10 1 307 30 30 ASN ND2 N 111.33 0.10 1 308 31 31 THR HA H 4.13 0.02 1 309 31 31 THR HB H 4.31 0.02 1 310 31 31 THR HG2 H 1.30 0.02 1 311 31 31 THR CA C 63.96 0.10 1 312 31 31 THR CB C 68.90 0.10 1 313 31 31 THR CG2 C 21.91 0.10 1 314 32 32 ASP H H 8.26 0.02 1 315 32 32 ASP HA H 4.67 0.02 1 316 32 32 ASP HB2 H 2.68 0.02 1 317 32 32 ASP HB3 H 2.77 0.02 1 318 32 32 ASP CA C 54.55 0.10 1 319 32 32 ASP CB C 41.07 0.10 1 320 32 32 ASP N N 120.25 0.10 1 321 33 33 ALA H H 7.53 0.02 1 322 33 33 ALA HA H 4.35 0.02 1 323 33 33 ALA HB H 1.48 0.02 1 324 33 33 ALA CA C 52.16 0.10 1 325 33 33 ALA CB C 20.29 0.10 1 326 33 33 ALA N N 121.98 0.10 1 327 34 34 LYS H H 8.44 0.02 1 328 34 34 LYS HA H 4.50 0.02 1 329 34 34 LYS HB2 H 1.86 0.02 1 330 34 34 LYS HB3 H 1.76 0.02 1 331 34 34 LYS HG2 H 1.40 0.02 1 332 34 34 LYS HG3 H 1.45 0.02 1 333 34 34 LYS HD2 H 1.70 0.02 1 334 34 34 LYS HD3 H 1.70 0.02 1 335 34 34 LYS HE2 H 3.01 0.02 1 336 34 34 LYS HE3 H 3.01 0.02 1 337 34 34 LYS CA C 55.29 0.10 1 338 34 34 LYS CB C 30.79 0.10 1 339 34 34 LYS CG C 24.56 0.10 1 340 34 34 LYS CD C 28.91 0.10 1 341 34 34 LYS CE C 42.39 0.10 1 342 34 34 LYS N N 121.51 0.10 1 343 35 35 VAL H H 7.77 0.02 1 344 35 35 VAL HA H 3.86 0.02 1 345 35 35 VAL HB H 1.99 0.02 1 346 35 35 VAL HG1 H 1.08 0.02 1 347 35 35 VAL HG2 H 0.84 0.02 1 348 35 35 VAL CA C 64.82 0.10 1 349 35 35 VAL CB C 32.13 0.10 1 350 35 35 VAL CG1 C 24.04 0.10 1 351 35 35 VAL CG2 C 20.74 0.10 1 352 35 35 VAL N N 120.07 0.10 1 353 36 36 ASN H H 8.51 0.02 1 354 36 36 ASN HA H 4.19 0.02 1 355 36 36 ASN HB2 H 2.77 0.02 1 356 36 36 ASN HB3 H 2.82 0.02 1 357 36 36 ASN HD21 H 6.97 0.02 1 358 36 36 ASN HD22 H 7.68 0.02 1 359 36 36 ASN CA C 56.86 0.10 1 360 36 36 ASN CB C 36.94 0.10 1 361 36 36 ASN N N 120.18 0.10 1 362 36 36 ASN ND2 N 113.18 0.10 1 363 37 37 GLU H H 7.88 0.02 1 364 37 37 GLU HA H 4.18 0.02 1 365 37 37 GLU HB2 H 2.12 0.02 1 366 37 37 GLU HB3 H 2.12 0.02 1 367 37 37 GLU HG2 H 2.34 0.02 1 368 37 37 GLU HG3 H 2.34 0.02 1 369 37 37 GLU CA C 59.33 0.10 1 370 37 37 GLU CB C 29.50 0.10 1 371 37 37 GLU CG C 36.80 0.10 1 372 37 37 GLU N N 119.22 0.10 1 373 38 38 ARG H H 7.33 0.02 1 374 38 38 ARG HA H 4.34 0.02 1 375 38 38 ARG HB2 H 2.06 0.02 1 376 38 38 ARG HB3 H 1.80 0.02 1 377 38 38 ARG HG2 H 1.74 0.02 1 378 38 38 ARG HG3 H 1.78 0.02 1 379 38 38 ARG HD2 H 3.11 0.02 1 380 38 38 ARG HD3 H 3.32 0.02 1 381 38 38 ARG CA C 57.79 0.10 1 382 38 38 ARG CB C 30.94 0.10 1 383 38 38 ARG CG C 26.97 0.10 1 384 38 38 ARG CD C 42.98 0.10 1 385 38 38 ARG N N 119.62 0.10 1 386 39 39 ILE H H 8.22 0.02 1 387 39 39 ILE HA H 3.60 0.02 1 388 39 39 ILE HB H 1.81 0.02 1 389 39 39 ILE HG12 H 0.77 0.02 1 390 39 39 ILE HG13 H 1.79 0.02 1 391 39 39 ILE HG2 H 0.58 0.02 1 392 39 39 ILE HD1 H 0.80 0.02 1 393 39 39 ILE CA C 66.83 0.10 1 394 39 39 ILE CB C 37.64 0.10 1 395 39 39 ILE CG1 C 30.58 0.10 1 396 39 39 ILE CG2 C 16.61 0.10 1 397 39 39 ILE CD1 C 13.22 0.10 1 398 39 39 ILE N N 120.25 0.10 1 399 40 40 ASP H H 7.94 0.02 1 400 40 40 ASP HA H 4.41 0.02 1 401 40 40 ASP HB2 H 2.69 0.02 1 402 40 40 ASP HB3 H 2.75 0.02 1 403 40 40 ASP CA C 57.79 0.10 1 404 40 40 ASP CB C 40.54 0.10 1 405 40 40 ASP N N 119.48 0.10 1 406 41 41 GLU H H 7.61 0.02 1 407 41 41 GLU HA H 4.08 0.02 1 408 41 41 GLU HB2 H 2.29 0.02 1 409 41 41 GLU HB3 H 2.25 0.02 1 410 41 41 GLU HG2 H 2.18 0.02 1 411 41 41 GLU HG3 H 2.45 0.02 1 412 41 41 GLU CA C 59.76 0.10 1 413 41 41 GLU CB C 29.49 0.10 1 414 41 41 GLU CG C 36.18 0.10 1 415 41 41 GLU N N 121.39 0.10 1 416 42 42 PHE H H 8.44 0.02 1 417 42 42 PHE HA H 3.80 0.02 1 418 42 42 PHE HB2 H 3.23 0.02 1 419 42 42 PHE HB3 H 3.54 0.02 1 420 42 42 PHE HD1 H 7.18 0.02 3 421 42 42 PHE HE1 H 7.24 0.02 3 422 42 42 PHE HZ H 6.99 0.02 1 423 42 42 PHE CA C 62.37 0.10 1 424 42 42 PHE CB C 39.95 0.10 1 425 42 42 PHE CD1 C 131.99 0.10 3 426 42 42 PHE CE1 C 131.52 0.10 3 427 42 42 PHE CZ C 128.36 0.10 1 428 42 42 PHE N N 118.98 0.10 1 429 43 43 VAL H H 9.22 0.02 1 430 43 43 VAL HA H 3.67 0.02 1 431 43 43 VAL HB H 2.37 0.02 1 432 43 43 VAL HG1 H 1.10 0.02 1 433 43 43 VAL HG2 H 1.30 0.02 1 434 43 43 VAL CA C 66.81 0.10 1 435 43 43 VAL CB C 31.49 0.10 1 436 43 43 VAL CG1 C 22.68 0.10 1 437 43 43 VAL CG2 C 23.62 0.10 1 438 43 43 VAL N N 116.03 0.10 1 439 44 44 SER H H 8.27 0.02 1 440 44 44 SER HA H 4.04 0.02 1 441 44 44 SER HB2 H 4.07 0.02 1 442 44 44 SER HB3 H 4.16 0.02 1 443 44 44 SER CA C 62.84 0.10 1 444 44 44 SER CB C 62.84 0.10 1 445 44 44 SER N N 114.98 0.10 1 446 45 45 LYS H H 7.75 0.02 1 447 45 45 LYS HA H 4.14 0.02 1 448 45 45 LYS HB2 H 1.82 0.02 1 449 45 45 LYS HB3 H 1.68 0.02 1 450 45 45 LYS HG2 H 1.42 0.02 1 451 45 45 LYS HG3 H 1.74 0.02 1 452 45 45 LYS HD2 H 1.43 0.02 1 453 45 45 LYS HD3 H 1.55 0.02 1 454 45 45 LYS HE2 H 2.99 0.02 1 455 45 45 LYS HE3 H 2.99 0.02 1 456 45 45 LYS CA C 59.92 0.10 1 457 45 45 LYS CB C 33.06 0.10 1 458 45 45 LYS CG C 26.91 0.10 1 459 45 45 LYS CD C 29.35 0.10 1 460 45 45 LYS CE C 41.87 0.10 1 461 45 45 LYS N N 120.81 0.10 1 462 46 46 ALA H H 8.73 0.02 1 463 46 46 ALA HA H 3.81 0.02 1 464 46 46 ALA HB H 1.15 0.02 1 465 46 46 ALA CA C 54.90 0.10 1 466 46 46 ALA CB C 18.14 0.10 1 467 46 46 ALA N N 121.28 0.10 1 468 47 47 PHE H H 8.82 0.02 1 469 47 47 PHE HA H 4.25 0.02 1 470 47 47 PHE HB2 H 3.02 0.02 1 471 47 47 PHE HB3 H 3.15 0.02 1 472 47 47 PHE HD1 H 6.68 0.02 3 473 47 47 PHE HE1 H 7.18 0.02 3 474 47 47 PHE CA C 61.24 0.10 1 475 47 47 PHE CB C 39.91 0.10 1 476 47 47 PHE CD1 C 132.23 0.10 3 477 47 47 PHE CE1 C 131.11 0.10 3 478 47 47 PHE N N 119.29 0.10 1 479 48 48 PHE H H 8.08 0.02 1 480 48 48 PHE HA H 4.16 0.02 1 481 48 48 PHE HB2 H 3.28 0.02 1 482 48 48 PHE HB3 H 3.28 0.02 1 483 48 48 PHE HD1 H 7.44 0.02 3 484 48 48 PHE CA C 61.11 0.10 1 485 48 48 PHE CB C 38.76 0.10 1 486 48 48 PHE CD1 C 131.99 0.10 3 487 48 48 PHE N N 119.14 0.10 1 488 49 49 ALA H H 7.57 0.02 1 489 49 49 ALA HA H 4.21 0.02 1 490 49 49 ALA HB H 1.43 0.02 1 491 49 49 ALA CA C 51.88 0.10 1 492 49 49 ALA CB C 20.20 0.10 1 493 49 49 ALA N N 118.26 0.10 1 494 50 50 ASP H H 7.87 0.02 1 495 50 50 ASP HA H 4.49 0.02 1 496 50 50 ASP HB2 H 2.08 0.02 1 497 50 50 ASP HB3 H 3.13 0.02 1 498 50 50 ASP CA C 54.64 0.10 1 499 50 50 ASP CB C 40.09 0.10 1 500 50 50 ASP N N 118.17 0.10 1 501 51 51 ILE H H 7.37 0.02 1 502 51 51 ILE HA H 4.17 0.02 1 503 51 51 ILE HB H 1.88 0.02 1 504 51 51 ILE HG12 H 1.22 0.02 1 505 51 51 ILE HG13 H 1.49 0.02 1 506 51 51 ILE HG2 H 0.87 0.02 1 507 51 51 ILE HD1 H 0.66 0.02 1 508 51 51 ILE CA C 59.54 0.10 1 509 51 51 ILE CB C 37.19 0.10 1 510 51 51 ILE CG1 C 27.09 0.10 1 511 51 51 ILE CG2 C 17.83 0.10 1 512 51 51 ILE CD1 C 11.38 0.10 1 513 51 51 ILE N N 114.49 0.10 1 514 52 52 SER H H 8.56 0.02 1 515 52 52 SER HA H 4.54 0.02 1 516 52 52 SER HB2 H 3.82 0.02 1 517 52 52 SER HB3 H 4.38 0.02 1 518 52 52 SER CA C 56.87 0.10 1 519 52 52 SER CB C 65.20 0.10 1 520 52 52 SER N N 119.89 0.10 1 521 53 53 VAL H H 8.88 0.02 1 522 53 53 VAL HA H 3.69 0.02 1 523 53 53 VAL HB H 2.26 0.02 1 524 53 53 VAL HG1 H 1.10 0.02 1 525 53 53 VAL HG2 H 1.28 0.02 1 526 53 53 VAL CA C 66.77 0.10 1 527 53 53 VAL CB C 31.43 0.10 1 528 53 53 VAL CG1 C 21.89 0.10 1 529 53 53 VAL CG2 C 23.91 0.10 1 530 53 53 VAL N N 122.36 0.10 1 531 54 54 SER H H 8.35 0.02 1 532 54 54 SER HA H 3.86 0.02 1 533 54 54 SER HB2 H 3.86 0.02 1 534 54 54 SER HB3 H 3.86 0.02 1 535 54 54 SER CA C 62.30 0.10 1 536 54 54 SER CB C 62.30 0.10 1 537 54 54 SER N N 115.65 0.10 1 538 55 55 GLN H H 7.53 0.02 1 539 55 55 GLN HA H 4.18 0.02 1 540 55 55 GLN HB2 H 2.46 0.02 1 541 55 55 GLN HB3 H 1.99 0.02 1 542 55 55 GLN HG2 H 2.37 0.02 1 543 55 55 GLN HG3 H 2.37 0.02 1 544 55 55 GLN HE21 H 6.70 0.02 1 545 55 55 GLN HE22 H 7.51 0.02 1 546 55 55 GLN CA C 58.76 0.10 1 547 55 55 GLN CB C 29.16 0.10 1 548 55 55 GLN CG C 35.78 0.10 1 549 55 55 GLN N N 120.81 0.10 1 550 55 55 GLN NE2 N 112.10 0.10 1 551 56 56 VAL H H 7.48 0.02 1 552 56 56 VAL HA H 3.49 0.02 1 553 56 56 VAL HB H 2.30 0.02 1 554 56 56 VAL HG1 H 0.80 0.02 1 555 56 56 VAL HG2 H 1.07 0.02 1 556 56 56 VAL CA C 67.18 0.10 1 557 56 56 VAL CB C 31.05 0.10 1 558 56 56 VAL CG1 C 21.25 0.10 1 559 56 56 VAL CG2 C 22.65 0.10 1 560 56 56 VAL N N 120.14 0.10 1 561 57 57 LEU H H 7.95 0.02 1 562 57 57 LEU HA H 3.84 0.02 1 563 57 57 LEU HB2 H 2.00 0.02 1 564 57 57 LEU HB3 H 1.42 0.02 1 565 57 57 LEU HG H 1.77 0.02 1 566 57 57 LEU HD1 H 0.79 0.02 1 567 57 57 LEU HD2 H 0.80 0.02 1 568 57 57 LEU CA C 59.18 0.10 1 569 57 57 LEU CB C 41.66 0.10 1 570 57 57 LEU CG C 28.21 0.10 1 571 57 57 LEU CD1 C 25.67 0.10 1 572 57 57 LEU CD2 C 24.89 0.10 1 573 57 57 LEU N N 118.38 0.10 1 574 58 58 GLU H H 7.92 0.02 1 575 58 58 GLU HA H 3.89 0.02 1 576 58 58 GLU HB2 H 2.19 0.02 1 577 58 58 GLU HB3 H 2.08 0.02 1 578 58 58 GLU HG2 H 2.13 0.02 1 579 58 58 GLU HG3 H 2.45 0.02 1 580 58 58 GLU CA C 60.24 0.10 1 581 58 58 GLU CB C 29.86 0.10 1 582 58 58 GLU CG C 36.85 0.10 1 583 58 58 GLU N N 117.30 0.10 1 584 59 59 ILE H H 7.65 0.02 1 585 59 59 ILE HA H 3.68 0.02 1 586 59 59 ILE HB H 1.92 0.02 1 587 59 59 ILE HG12 H 1.00 0.02 1 588 59 59 ILE HG13 H 2.00 0.02 1 589 59 59 ILE HG2 H 0.76 0.02 1 590 59 59 ILE HD1 H 0.83 0.02 1 591 59 59 ILE CA C 65.67 0.10 1 592 59 59 ILE CB C 38.43 0.10 1 593 59 59 ILE CG1 C 29.33 0.10 1 594 59 59 ILE CG2 C 16.99 0.10 1 595 59 59 ILE CD1 C 13.48 0.10 1 596 59 59 ILE N N 120.39 0.10 1 597 60 60 HIS H H 7.79 0.02 1 598 60 60 HIS HA H 4.04 0.02 1 599 60 60 HIS HB2 H 2.85 0.02 1 600 60 60 HIS HB3 H 3.33 0.02 1 601 60 60 HIS HD2 H 6.58 0.02 1 602 60 60 HIS HE1 H 7.57 0.02 1 603 60 60 HIS CA C 61.44 0.10 1 604 60 60 HIS CB C 31.66 0.10 1 605 60 60 HIS CD2 C 117.17 0.10 1 606 60 60 HIS CE1 C 137.95 0.10 1 607 60 60 HIS N N 120.16 0.10 1 608 61 61 VAL H H 8.75 0.02 1 609 61 61 VAL HA H 3.45 0.02 1 610 61 61 VAL HB H 2.20 0.02 1 611 61 61 VAL HG1 H 1.03 0.02 1 612 61 61 VAL HG2 H 1.15 0.02 1 613 61 61 VAL CA C 67.51 0.10 1 614 61 61 VAL CB C 31.87 0.10 1 615 61 61 VAL CG1 C 22.08 0.10 1 616 61 61 VAL CG2 C 24.00 0.10 1 617 61 61 VAL N N 117.88 0.10 1 618 62 62 GLU H H 8.15 0.02 1 619 62 62 GLU HA H 4.08 0.02 1 620 62 62 GLU HB2 H 2.08 0.02 1 621 62 62 GLU HB3 H 2.19 0.02 1 622 62 62 GLU HG2 H 2.20 0.02 1 623 62 62 GLU HG3 H 2.44 0.02 1 624 62 62 GLU CA C 59.34 0.10 1 625 62 62 GLU CB C 29.86 0.10 1 626 62 62 GLU CG C 36.59 0.10 1 627 62 62 GLU N N 119.62 0.10 1 628 63 63 LEU H H 7.76 0.02 1 629 63 63 LEU HA H 4.08 0.02 1 630 63 63 LEU HB2 H 1.59 0.02 1 631 63 63 LEU HB3 H 1.69 0.02 1 632 63 63 LEU HG H 1.17 0.02 1 633 63 63 LEU HD1 H 0.81 0.02 1 634 63 63 LEU HD2 H 0.81 0.02 1 635 63 63 LEU CA C 57.23 0.10 1 636 63 63 LEU CB C 41.12 0.10 1 637 63 63 LEU CG C 26.84 0.10 1 638 63 63 LEU CD1 C 23.86 0.10 1 639 63 63 LEU CD2 C 25.76 0.10 1 640 63 63 LEU N N 120.73 0.10 1 641 64 64 MET H H 8.63 0.02 1 642 64 64 MET HA H 4.41 0.02 1 643 64 64 MET HG2 H 2.10 0.02 1 644 64 64 MET HG3 H 2.76 0.02 1 645 64 64 MET HB2 H 2.18 0.02 1 646 64 64 MET HB3 H 1.97 0.02 1 647 64 64 MET HE H 1.57 0.02 1 648 64 64 MET CA C 57.07 0.10 1 649 64 64 MET CG C 33.53 0.10 1 650 64 64 MET CB C 32.86 0.10 1 651 64 64 MET CE C 19.34 0.10 1 652 64 64 MET N N 118.09 0.10 1 653 65 65 ASP H H 8.41 0.02 1 654 65 65 ASP HA H 4.51 0.02 1 655 65 65 ASP HB2 H 2.88 0.02 1 656 65 65 ASP HB3 H 2.79 0.02 1 657 65 65 ASP CA C 57.83 0.10 1 658 65 65 ASP CB C 41.79 0.10 1 659 65 65 ASP N N 120.99 0.10 1 660 66 66 THR H H 7.84 0.02 1 661 66 66 THR HA H 4.03 0.02 1 662 66 66 THR HB H 4.37 0.02 1 663 66 66 THR HG2 H 1.28 0.02 1 664 66 66 THR CA C 66.52 0.10 1 665 66 66 THR CB C 68.84 0.10 1 666 66 66 THR CG2 C 21.52 0.10 1 667 66 66 THR N N 115.61 0.10 1 668 67 67 PHE H H 8.65 0.02 1 669 67 67 PHE HA H 4.66 0.02 1 670 67 67 PHE HB2 H 3.38 0.02 1 671 67 67 PHE HB3 H 3.16 0.02 1 672 67 67 PHE HD1 H 7.14 0.02 3 673 67 67 PHE HE1 H 7.07 0.02 3 674 67 67 PHE HZ H 6.97 0.02 1 675 67 67 PHE CA C 58.71 0.10 1 676 67 67 PHE CB C 38.33 0.10 1 677 67 67 PHE CD1 C 130.09 0.10 3 678 67 67 PHE CE1 C 131.03 0.10 3 679 67 67 PHE CZ C 128.72 0.10 1 680 67 67 PHE N N 121.72 0.10 1 681 68 68 SER H H 8.95 0.02 1 682 68 68 SER HA H 4.11 0.02 1 683 68 68 SER HB2 H 4.16 0.02 1 684 68 68 SER HB3 H 4.16 0.02 1 685 68 68 SER CA C 62.52 0.10 1 686 68 68 SER CB C 62.90 0.10 1 687 68 68 SER N N 115.89 0.10 1 688 69 69 LYS H H 7.72 0.02 1 689 69 69 LYS HA H 4.02 0.02 1 690 69 69 LYS HB2 H 2.01 0.02 1 691 69 69 LYS HB3 H 2.01 0.02 1 692 69 69 LYS HG2 H 1.54 0.02 1 693 69 69 LYS HG3 H 1.72 0.02 1 694 69 69 LYS HD2 H 1.72 0.02 1 695 69 69 LYS HD3 H 1.72 0.02 1 696 69 69 LYS HE2 H 3.01 0.02 1 697 69 69 LYS HE3 H 3.01 0.02 1 698 69 69 LYS CA C 59.75 0.10 1 699 69 69 LYS CB C 32.60 0.10 1 700 69 69 LYS CG C 25.83 0.10 1 701 69 69 LYS CD C 29.18 0.10 1 702 69 69 LYS CE C 42.15 0.10 1 703 69 69 LYS N N 119.43 0.10 1 704 70 70 GLN H H 7.61 0.02 1 705 70 70 GLN HA H 4.14 0.02 1 706 70 70 GLN HB2 H 2.22 0.02 1 707 70 70 GLN HB3 H 2.30 0.02 1 708 70 70 GLN HG2 H 2.43 0.02 1 709 70 70 GLN HG3 H 2.52 0.02 1 710 70 70 GLN HE21 H 6.62 0.02 1 711 70 70 GLN HE22 H 7.72 0.02 1 712 70 70 GLN CA C 58.46 0.10 1 713 70 70 GLN CB C 28.54 0.10 1 714 70 70 GLN CG C 33.46 0.10 1 715 70 70 GLN N N 118.88 0.10 1 716 70 70 GLN NE2 N 111.10 0.10 1 717 71 71 LEU H H 8.56 0.02 1 718 71 71 LEU HA H 4.05 0.02 1 719 71 71 LEU HB2 H 1.75 0.02 1 720 71 71 LEU HB3 H 1.45 0.02 1 721 71 71 LEU HG H 1.87 0.02 1 722 71 71 LEU HD1 H 0.84 0.02 1 723 71 71 LEU HD2 H 0.90 0.02 1 724 71 71 LEU CA C 58.29 0.10 1 725 71 71 LEU CB C 41.01 0.10 1 726 71 71 LEU CG C 27.22 0.10 1 727 71 71 LEU CD1 C 23.15 0.10 1 728 71 71 LEU CD2 C 26.12 0.10 1 729 71 71 LEU N N 120.00 0.10 1 730 72 72 LYS H H 8.10 0.02 1 731 72 72 LYS HA H 4.18 0.02 1 732 72 72 LYS HB2 H 1.98 0.02 1 733 72 72 LYS HB3 H 1.98 0.02 1 734 72 72 LYS HG2 H 1.52 0.02 1 735 72 72 LYS HG3 H 1.71 0.02 1 736 72 72 LYS HD2 H 1.72 0.02 1 737 72 72 LYS HD3 H 1.72 0.02 1 738 72 72 LYS HE2 H 3.04 0.02 1 739 72 72 LYS HE3 H 3.04 0.02 1 740 72 72 LYS CA C 59.33 0.10 1 741 72 72 LYS CB C 32.35 0.10 1 742 72 72 LYS CG C 25.45 0.10 1 743 72 72 LYS CD C 29.18 0.10 1 744 72 72 LYS CE C 42.38 0.10 1 745 72 72 LYS N N 118.49 0.10 1 746 73 73 LEU H H 7.72 0.02 1 747 73 73 LEU HA H 4.20 0.02 1 748 73 73 LEU HB2 H 1.96 0.02 1 749 73 73 LEU HB3 H 1.76 0.02 1 750 73 73 LEU HG H 1.84 0.02 1 751 73 73 LEU HD1 H 0.98 0.02 1 752 73 73 LEU HD2 H 0.96 0.02 1 753 73 73 LEU CA C 57.40 0.10 1 754 73 73 LEU CB C 42.10 0.10 1 755 73 73 LEU CG C 26.94 0.10 1 756 73 73 LEU CD1 C 24.95 0.10 1 757 73 73 LEU CD2 C 23.73 0.10 1 758 73 73 LEU N N 121.13 0.10 1 759 74 74 GLU H H 7.73 0.02 1 760 74 74 GLU HA H 4.33 0.02 1 761 74 74 GLU HB2 H 2.03 0.02 1 762 74 74 GLU HB3 H 2.27 0.02 1 763 74 74 GLU HG2 H 2.31 0.02 1 764 74 74 GLU HG3 H 2.52 0.02 1 765 74 74 GLU CA C 56.49 0.10 1 766 74 74 GLU CB C 30.85 0.10 1 767 74 74 GLU CG C 36.71 0.10 1 768 74 74 GLU N N 116.57 0.10 1 769 75 75 GLY H H 7.99 0.02 1 770 75 75 GLY HA2 H 3.92 0.02 1 771 75 75 GLY HA3 H 4.09 0.02 1 772 75 75 GLY CA C 46.16 0.10 1 773 75 75 GLY N N 108.97 0.10 1 774 76 76 ARG H H 8.08 0.02 1 775 76 76 ARG HA H 4.56 0.02 1 776 76 76 ARG HB2 H 1.70 0.02 1 777 76 76 ARG HB3 H 2.01 0.02 1 778 76 76 ARG HG2 H 1.69 0.02 1 779 76 76 ARG HG3 H 1.69 0.02 1 780 76 76 ARG HD2 H 3.26 0.02 1 781 76 76 ARG HD3 H 3.26 0.02 1 782 76 76 ARG CA C 54.95 0.10 1 783 76 76 ARG CB C 32.90 0.10 1 784 76 76 ARG CG C 27.51 0.10 1 785 76 76 ARG CD C 43.68 0.10 1 786 76 76 ARG N N 119.41 0.10 1 787 77 77 SER H H 8.38 0.02 1 788 77 77 SER HA H 4.41 0.02 1 789 77 77 SER HB2 H 3.90 0.02 1 790 77 77 SER HB3 H 4.04 0.02 1 791 77 77 SER CA C 58.43 0.10 1 792 77 77 SER CB C 63.87 0.10 1 793 77 77 SER N N 115.53 0.10 1 794 78 78 GLU H H 8.81 0.02 1 795 78 78 GLU HA H 4.34 0.02 1 796 78 78 GLU HB2 H 2.05 0.02 1 797 78 78 GLU HB3 H 2.35 0.02 1 798 78 78 GLU HG2 H 2.34 0.02 1 799 78 78 GLU HG3 H 2.34 0.02 1 800 78 78 GLU CA C 57.26 0.10 1 801 78 78 GLU CB C 30.05 0.10 1 802 78 78 GLU CG C 37.24 0.10 1 803 78 78 GLU N N 122.05 0.10 1 804 79 79 ASP H H 8.38 0.02 1 805 79 79 ASP HA H 4.31 0.02 1 806 79 79 ASP HB2 H 2.62 0.02 1 807 79 79 ASP HB3 H 2.70 0.02 1 808 79 79 ASP CA C 57.05 0.10 1 809 79 79 ASP CB C 39.93 0.10 1 810 79 79 ASP N N 121.35 0.10 1 811 80 80 ILE H H 7.41 0.02 1 812 80 80 ILE HA H 4.07 0.02 1 813 80 80 ILE HB H 1.92 0.02 1 814 80 80 ILE HG12 H 1.25 0.02 1 815 80 80 ILE HG13 H 1.40 0.02 1 816 80 80 ILE HG2 H 0.94 0.02 1 817 80 80 ILE HD1 H 0.89 0.02 1 818 80 80 ILE CA C 62.53 0.10 1 819 80 80 ILE CB C 38.43 0.10 1 820 80 80 ILE CG1 C 27.77 0.10 1 821 80 80 ILE CG2 C 18.00 0.10 1 822 80 80 ILE CD1 C 14.33 0.10 1 823 80 80 ILE N N 116.96 0.10 1 824 81 81 LEU HA H 4.34 0.02 1 825 81 81 LEU HB2 H 1.80 0.02 1 826 81 81 LEU HB3 H 1.90 0.02 1 827 81 81 LEU HG H 1.87 0.02 1 828 81 81 LEU HD1 H 1.10 0.02 1 829 81 81 LEU HD2 H 1.14 0.02 1 830 81 81 LEU CA C 56.89 0.10 1 831 81 81 LEU CB C 40.64 0.10 1 832 81 81 LEU CG C 27.49 0.10 1 833 81 81 LEU CD1 C 23.39 0.10 1 834 81 81 LEU CD2 C 25.98 0.10 1 835 82 82 LEU HA H 4.36 0.02 1 836 82 82 LEU HD1 H 0.85 0.02 1 837 82 82 LEU HD2 H 0.94 0.02 1 838 82 82 LEU CA C 55.87 0.10 1 839 82 82 LEU CD1 C 23.39 0.10 1 840 82 82 LEU CD2 C 25.34 0.10 1 841 83 83 ASP HA H 4.59 0.02 1 842 83 83 ASP HB2 H 2.71 0.02 1 843 83 83 ASP HB3 H 2.49 0.02 1 844 83 83 ASP CA C 55.66 0.10 1 845 83 83 ASP CB C 39.93 0.10 1 846 84 84 TYR HA H 4.76 0.02 1 847 84 84 TYR HB2 H 3.31 0.02 1 848 84 84 TYR HB3 H 3.41 0.02 1 849 84 84 TYR HD1 H 7.41 0.02 3 850 84 84 TYR HE1 H 6.98 0.02 3 851 84 84 TYR CA C 60.13 0.10 1 852 84 84 TYR CB C 36.58 0.10 1 853 84 84 TYR CD1 C 132.63 0.10 3 854 84 84 TYR CE1 C 118.85 0.10 3 855 85 85 ARG HA H 3.94 0.02 1 856 85 85 ARG CA C 60.21 0.10 1 857 86 86 LEU H H 7.75 0.02 1 858 86 86 LEU HA H 3.97 0.02 1 859 86 86 LEU HB2 H 2.08 0.02 1 860 86 86 LEU HB3 H 1.71 0.02 1 861 86 86 LEU HG H 1.89 0.02 1 862 86 86 LEU HD1 H 1.14 0.02 1 863 86 86 LEU HD2 H 1.00 0.02 1 864 86 86 LEU CA C 58.07 0.10 1 865 86 86 LEU CB C 41.75 0.10 1 866 86 86 LEU CG C 27.27 0.10 1 867 86 86 LEU CD1 C 25.10 0.10 1 868 86 86 LEU CD2 C 23.99 0.10 1 869 86 86 LEU N N 116.73 0.10 1 870 87 87 THR H H 6.41 0.02 1 871 87 87 THR HA H 2.70 0.02 1 872 87 87 THR HB H 4.04 0.02 1 873 87 87 THR HG2 H 0.65 0.02 1 874 87 87 THR CA C 66.02 0.10 1 875 87 87 THR CB C 68.38 0.10 1 876 87 87 THR CG2 C 22.71 0.10 1 877 87 87 THR N N 114.42 0.10 1 878 88 88 LEU H H 7.11 0.02 1 879 88 88 LEU HA H 4.07 0.02 1 880 88 88 LEU HB2 H 0.98 0.02 1 881 88 88 LEU HB3 H 1.61 0.02 1 882 88 88 LEU HG H 1.25 0.02 1 883 88 88 LEU HD1 H 0.38 0.02 1 884 88 88 LEU HD2 H 0.70 0.02 1 885 88 88 LEU CA C 57.64 0.10 1 886 88 88 LEU CB C 41.16 0.10 1 887 88 88 LEU CG C 26.48 0.10 1 888 88 88 LEU CD1 C 25.85 0.10 1 889 88 88 LEU CD2 C 22.37 0.10 1 890 88 88 LEU N N 120.24 0.10 1 891 89 89 ILE H H 7.78 0.02 1 892 89 89 ILE HA H 3.30 0.02 1 893 89 89 ILE HB H 1.90 0.02 1 894 89 89 ILE HG12 H 0.63 0.02 1 895 89 89 ILE HG13 H 1.86 0.02 1 896 89 89 ILE HG2 H 0.74 0.02 1 897 89 89 ILE HD1 H 0.77 0.02 1 898 89 89 ILE CA C 66.34 0.10 1 899 89 89 ILE CB C 37.85 0.10 1 900 89 89 ILE CG1 C 31.44 0.10 1 901 89 89 ILE CG2 C 17.37 0.10 1 902 89 89 ILE CD1 C 13.62 0.10 1 903 89 89 ILE N N 117.81 0.10 1 904 90 90 ASP H H 8.16 0.02 1 905 90 90 ASP HA H 4.34 0.02 1 906 90 90 ASP HB2 H 2.99 0.02 1 907 90 90 ASP HB3 H 2.99 0.02 1 908 90 90 ASP CA C 57.26 0.10 1 909 90 90 ASP CB C 41.55 0.10 1 910 90 90 ASP N N 120.36 0.10 1 911 91 91 VAL H H 8.45 0.02 1 912 91 91 VAL HA H 3.58 0.02 1 913 91 91 VAL HB H 2.20 0.02 1 914 91 91 VAL HG1 H 0.75 0.02 1 915 91 91 VAL HG2 H 0.98 0.02 1 916 91 91 VAL CA C 68.44 0.10 1 917 91 91 VAL CB C 31.80 0.10 1 918 91 91 VAL CG1 C 22.36 0.10 1 919 91 91 VAL CG2 C 23.21 0.10 1 920 91 91 VAL N N 118.72 0.10 1 921 92 92 ILE H H 8.87 0.02 1 922 92 92 ILE HA H 3.93 0.02 1 923 92 92 ILE HB H 2.02 0.02 1 924 92 92 ILE HG12 H 1.39 0.02 1 925 92 92 ILE HG13 H 1.77 0.02 1 926 92 92 ILE HG2 H 0.98 0.02 1 927 92 92 ILE HD1 H 0.75 0.02 1 928 92 92 ILE CA C 66.26 0.10 1 929 92 92 ILE CB C 37.65 0.10 1 930 92 92 ILE CG1 C 28.05 0.10 1 931 92 92 ILE CG2 C 18.32 0.10 1 932 92 92 ILE CD1 C 13.95 0.10 1 933 92 92 ILE N N 116.07 0.10 1 934 93 93 ALA H H 9.43 0.02 1 935 93 93 ALA HA H 4.03 0.02 1 936 93 93 ALA HB H 1.46 0.02 1 937 93 93 ALA CA C 56.28 0.10 1 938 93 93 ALA CB C 17.97 0.10 1 939 93 93 ALA N N 123.72 0.10 1 940 94 94 HIS H H 7.84 0.02 1 941 94 94 HIS HA H 4.14 0.02 1 942 94 94 HIS HB2 H 3.15 0.02 1 943 94 94 HIS HB3 H 3.32 0.02 1 944 94 94 HIS CA C 61.64 0.10 1 945 94 94 HIS CB C 29.16 0.10 1 946 94 94 HIS N N 113.53 0.10 1 947 95 95 LEU H H 8.49 0.02 1 948 95 95 LEU HA H 4.05 0.02 1 949 95 95 LEU HB2 H 2.09 0.02 1 950 95 95 LEU HB3 H 1.70 0.02 1 951 95 95 LEU HG H 1.66 0.02 1 952 95 95 LEU HD1 H 1.00 0.02 1 953 95 95 LEU HD2 H 1.03 0.02 1 954 95 95 LEU CA C 58.33 0.10 1 955 95 95 LEU CB C 42.92 0.10 1 956 95 95 LEU CG C 27.35 0.10 1 957 95 95 LEU CD1 C 23.99 0.10 1 958 95 95 LEU CD2 C 25.79 0.10 1 959 95 95 LEU N N 122.31 0.10 1 960 96 96 CYS H H 9.13 0.02 1 961 96 96 CYS HA H 4.55 0.02 1 962 96 96 CYS HB2 H 3.49 0.02 1 963 96 96 CYS HB3 H 3.49 0.02 1 964 96 96 CYS CA C 61.00 0.10 1 965 96 96 CYS CB C 45.06 0.10 1 966 96 96 CYS N N 116.52 0.10 1 967 97 97 GLU H H 7.91 0.02 1 968 97 97 GLU HA H 4.50 0.02 1 969 97 97 GLU HB2 H 1.99 0.02 1 970 97 97 GLU HB3 H 1.99 0.02 1 971 97 97 GLU CA C 58.06 0.10 1 972 97 97 GLU CB C 29.65 0.10 1 973 97 97 GLU N N 119.32 0.10 1 974 98 98 MET H H 7.32 0.02 1 975 98 98 MET HA H 3.99 0.02 1 976 98 98 MET HB2 H 1.67 0.02 1 977 98 98 MET HB3 H 1.92 0.02 1 978 98 98 MET HG2 H 2.01 0.02 1 979 98 98 MET HG3 H 2.08 0.02 1 980 98 98 MET HE H 1.62 0.02 1 981 98 98 MET CA C 58.70 0.10 1 982 98 98 MET CB C 31.07 0.10 1 983 98 98 MET CG C 32.45 0.10 1 984 98 98 MET CE C 17.18 0.10 1 985 98 98 MET N N 119.32 0.10 1 986 99 99 TYR H H 7.93 0.02 1 987 99 99 TYR HA H 4.64 0.02 1 988 99 99 TYR HB2 H 3.44 0.02 1 989 99 99 TYR HB3 H 3.10 0.02 1 990 99 99 TYR HD1 H 7.32 0.02 3 991 99 99 TYR HE1 H 6.77 0.02 3 992 99 99 TYR CA C 60.29 0.10 1 993 99 99 TYR CB C 37.81 0.10 1 994 99 99 TYR CD1 C 132.23 0.10 3 995 99 99 TYR CE1 C 118.33 0.10 3 996 99 99 TYR N N 117.30 0.10 1 997 100 100 ARG H H 8.27 0.02 1 998 100 100 ARG HA H 3.36 0.02 1 999 100 100 ARG HB2 H 1.03 0.02 1 1000 100 100 ARG HB3 H 1.69 0.02 1 1001 100 100 ARG HG2 H 0.94 0.02 1 1002 100 100 ARG HG3 H 1.02 0.02 1 1003 100 100 ARG HD2 H 2.92 0.02 1 1004 100 100 ARG HD3 H 3.08 0.02 1 1005 100 100 ARG CA C 60.21 0.10 1 1006 100 100 ARG CB C 30.49 0.10 1 1007 100 100 ARG CG C 28.24 0.10 1 1008 100 100 ARG CD C 43.03 0.10 1 1009 100 100 ARG N N 118.86 0.10 1 1010 101 101 ARG H H 8.02 0.02 1 1011 101 101 ARG HA H 4.10 0.02 1 1012 101 101 ARG HB2 H 1.84 0.02 1 1013 101 101 ARG HB3 H 1.97 0.02 1 1014 101 101 ARG HG2 H 1.68 0.02 1 1015 101 101 ARG HG3 H 1.84 0.02 1 1016 101 101 ARG HD2 H 3.12 0.02 1 1017 101 101 ARG HD3 H 3.19 0.02 1 1018 101 101 ARG CA C 58.09 0.10 1 1019 101 101 ARG CB C 30.25 0.10 1 1020 101 101 ARG CG C 28.03 0.10 1 1021 101 101 ARG CD C 43.59 0.10 1 1022 101 101 ARG N N 115.71 0.10 1 1023 102 102 SER H H 7.60 0.02 1 1024 102 102 SER HA H 4.56 0.02 1 1025 102 102 SER HB2 H 4.25 0.02 1 1026 102 102 SER HB3 H 4.25 0.02 1 1027 102 102 SER CA C 59.31 0.10 1 1028 102 102 SER CB C 64.32 0.10 1 1029 102 102 SER N N 114.03 0.10 1 1030 103 103 ILE H H 7.13 0.02 1 1031 103 103 ILE HA H 4.28 0.02 1 1032 103 103 ILE HB H 1.89 0.02 1 1033 103 103 ILE HG12 H 1.15 0.02 1 1034 103 103 ILE HG13 H 2.01 0.02 1 1035 103 103 ILE HG2 H 1.05 0.02 1 1036 103 103 ILE HD1 H 1.16 0.02 1 1037 103 103 ILE CA C 59.83 0.10 1 1038 103 103 ILE CB C 39.30 0.10 1 1039 103 103 ILE CG1 C 27.75 0.10 1 1040 103 103 ILE CG2 C 17.01 0.10 1 1041 103 103 ILE CD1 C 14.87 0.10 1 1042 103 103 ILE N N 122.64 0.10 1 1043 104 104 PRO HA H 4.53 0.02 1 1044 104 104 PRO HB2 H 2.04 0.02 1 1045 104 104 PRO HB3 H 2.34 0.02 1 1046 104 104 PRO HG2 H 2.11 0.02 1 1047 104 104 PRO HG3 H 2.26 0.02 1 1048 104 104 PRO HD2 H 3.82 0.02 1 1049 104 104 PRO HD3 H 4.11 0.02 1 1050 104 104 PRO CA C 63.32 0.10 1 1051 104 104 PRO CB C 31.66 0.10 1 1052 104 104 PRO CG C 27.78 0.10 1 1053 104 104 PRO CD C 51.08 0.10 1 1054 105 105 ARG H H 8.27 0.02 1 1055 105 105 ARG HA H 4.59 0.02 1 1056 105 105 ARG HB2 H 1.73 0.02 1 1057 105 105 ARG HB3 H 1.86 0.02 1 1058 105 105 ARG HG2 H 1.66 0.02 1 1059 105 105 ARG HG3 H 1.66 0.02 1 1060 105 105 ARG HD2 H 3.14 0.02 1 1061 105 105 ARG HD3 H 3.14 0.02 1 1062 105 105 ARG CA C 55.03 0.10 1 1063 105 105 ARG CB C 32.11 0.10 1 1064 105 105 ARG CG C 26.67 0.10 1 1065 105 105 ARG CD C 43.32 0.10 1 1066 105 105 ARG N N 122.56 0.10 1 1067 106 106 GLU H H 8.34 0.02 1 1068 106 106 GLU HA H 4.39 0.02 1 1069 106 106 GLU HB2 H 1.96 0.02 1 1070 106 106 GLU HB3 H 2.10 0.02 1 1071 106 106 GLU HG2 H 2.27 0.02 1 1072 106 106 GLU HG3 H 2.27 0.02 1 1073 106 106 GLU CA C 56.59 0.10 1 1074 106 106 GLU CB C 30.56 0.10 1 1075 106 106 GLU CG C 36.43 0.10 1 1076 106 106 GLU N N 122.02 0.10 1 1077 107 107 VAL H H 7.65 0.02 1 1078 107 107 VAL HA H 4.09 0.02 1 1079 107 107 VAL HB H 2.12 0.02 1 1080 107 107 VAL HG1 H 0.91 0.02 1 1081 107 107 VAL HG2 H 0.93 0.02 1 1082 107 107 VAL CA C 63.57 0.10 1 1083 107 107 VAL CB C 33.43 0.10 1 1084 107 107 VAL CG1 C 20.18 0.10 1 1085 107 107 VAL CG2 C 21.70 0.10 1 1086 107 107 VAL N N 124.62 0.10 1 stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label CBCA(CO)NH CBCANH HBHA(CO)NH HC(C)H-COSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_set_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'C-terminal domain of KaiA subunit 3' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA HA H 3.90 0.02 1 2 1 1 ALA HB H 1.43 0.02 1 3 1 1 ALA CA C 52.29 0.10 1 4 1 1 ALA CB C 20.77 0.10 1 5 2 2 MET HA H 4.47 0.02 1 6 2 2 MET HB2 H 2.02 0.02 2 7 2 2 MET HB3 H 2.10 0.02 2 8 2 2 MET HG2 H 2.61 0.02 1 9 2 2 MET HG3 H 2.61 0.02 1 10 2 2 MET HE H 2.11 0.02 1 11 2 2 MET CA C 55.63 0.10 1 12 2 2 MET CB C 33.30 0.10 1 13 2 2 MET CG C 32.16 0.10 1 14 2 2 MET CE C 17.13 0.10 1 15 3 3 ALA H H 8.48 0.02 1 16 3 3 ALA HA H 4.36 0.02 1 17 3 3 ALA HB H 1.40 0.02 1 18 3 3 ALA CA C 52.68 0.10 1 19 3 3 ALA CB C 19.35 0.10 1 20 3 3 ALA N N 126.12 0.10 1 21 4 4 GLY H H 8.38 0.02 1 22 4 4 GLY HA2 H 3.94 0.02 1 23 4 4 GLY HA3 H 3.94 0.02 1 24 4 4 GLY CA C 45.45 0.10 1 25 4 4 GLY N N 108.39 0.10 1 26 5 5 ILE H H 7.95 0.02 1 27 5 5 ILE HA H 4.23 0.02 1 28 5 5 ILE HB H 1.89 0.02 1 29 5 5 ILE HG12 H 1.19 0.02 2 30 5 5 ILE HG13 H 1.46 0.02 2 31 5 5 ILE HD1 H 0.85 0.02 1 32 5 5 ILE HG2 H 0.90 0.02 1 33 5 5 ILE CA C 61.09 0.10 1 34 5 5 ILE CB C 38.76 0.10 1 35 5 5 ILE CG1 C 27.28 0.10 1 36 5 5 ILE CG2 C 17.59 0.10 1 37 5 5 ILE CD1 C 12.87 0.10 1 38 5 5 ILE N N 120.23 0.10 1 39 6 6 ILE H H 8.33 0.02 1 40 6 6 ILE HB H 1.89 0.02 1 41 6 6 ILE HA H 4.23 0.02 1 42 6 6 ILE HG12 H 1.19 0.02 2 43 6 6 ILE HG13 H 1.46 0.02 2 44 6 6 ILE HG2 H 0.90 0.02 1 45 6 6 ILE HD1 H 0.85 0.02 1 46 6 6 ILE CA C 61.09 0.10 1 47 6 6 ILE CB C 38.76 0.10 1 48 6 6 ILE CG1 C 27.28 0.10 1 49 6 6 ILE CG2 C 17.59 0.10 1 50 6 6 ILE CD1 C 12.87 0.10 1 51 6 6 ILE N N 125.76 0.10 1 52 7 7 SER HA H 4.47 0.02 1 53 7 7 SER HB2 H 3.86 0.02 1 54 7 7 SER HB3 H 3.86 0.02 1 55 7 7 SER CA C 58.33 0.10 1 56 7 7 SER CB C 64.07 0.10 1 57 8 8 GLY H H 8.43 0.02 1 58 8 8 GLY HA2 H 4.01 0.02 1 59 8 8 GLY HA3 H 4.01 0.02 1 60 8 8 GLY CA C 45.34 0.10 1 61 8 8 GLY N N 111.15 0.10 1 62 9 9 THR H H 8.12 0.02 1 63 9 9 THR HB H 4.16 0.02 1 64 9 9 THR HA H 4.63 0.02 1 65 9 9 THR HG2 H 1.22 0.02 1 66 9 9 THR CA C 59.82 0.10 1 67 9 9 THR CB C 69.93 0.10 1 68 9 9 THR CG2 C 21.77 0.10 1 69 9 9 THR N N 116.51 0.10 1 70 10 10 PRO HA H 4.51 0.02 1 71 10 10 PRO HB2 H 1.94 0.02 1 72 10 10 PRO HB3 H 2.31 0.02 1 73 10 10 PRO HG2 H 2.03 0.02 1 74 10 10 PRO HG3 H 2.03 0.02 1 75 10 10 PRO HD2 H 3.69 0.02 1 76 10 10 PRO HD3 H 3.84 0.02 1 77 10 10 PRO CA C 63.47 0.10 1 78 10 10 PRO CB C 32.12 0.10 1 79 10 10 PRO CG C 27.40 0.10 1 80 10 10 PRO CD C 51.10 0.10 1 81 11 11 THR H H 8.27 0.02 1 82 11 11 THR HA H 4.28 0.02 1 83 11 11 THR HB H 4.16 0.02 1 84 11 11 THR HG2 H 1.22 0.02 1 85 11 11 THR CA C 62.10 0.10 1 86 11 11 THR CB C 69.93 0.10 1 87 11 11 THR CG2 C 21.77 0.10 1 88 11 11 THR N N 115.40 0.10 1 89 12 12 ARG H H 8.36 0.02 1 90 12 12 ARG HA H 4.41 0.02 1 91 12 12 ARG HB2 H 1.76 0.02 2 92 12 12 ARG HB3 H 1.85 0.02 2 93 12 12 ARG HG2 H 1.59 0.02 1 94 12 12 ARG HG3 H 1.59 0.02 1 95 12 12 ARG HD2 H 3.20 0.02 1 96 12 12 ARG HD3 H 3.20 0.02 1 97 12 12 ARG CA C 56.02 0.10 1 98 12 12 ARG CB C 31.05 0.10 1 99 12 12 ARG CG C 27.14 0.10 1 100 12 12 ARG CD C 43.51 0.10 1 101 12 12 ARG N N 124.08 0.10 1 102 13 13 ILE H H 8.26 0.02 1 103 13 13 ILE HA H 4.23 0.02 1 104 13 13 ILE HB H 1.86 0.02 1 105 13 13 ILE HG12 H 1.19 0.02 2 106 13 13 ILE HG13 H 1.46 0.02 2 107 13 13 ILE HD1 H 0.85 0.02 1 108 13 13 ILE HG2 H 0.90 0.02 1 109 13 13 ILE CA C 61.09 0.10 1 110 13 13 ILE CB C 39.03 0.10 1 111 13 13 ILE CG1 C 27.28 0.10 1 112 13 13 ILE CG2 C 17.59 0.10 1 113 13 13 ILE CD1 C 12.87 0.10 1 114 13 13 ILE N N 122.80 0.10 1 115 14 14 SER H H 8.44 0.02 1 116 14 14 SER HA H 4.54 0.02 1 117 14 14 SER HB2 H 3.86 0.02 1 118 14 14 SER HB3 H 3.86 0.02 1 119 14 14 SER CA C 57.90 0.10 1 120 14 14 SER CB C 64.41 0.10 1 121 14 14 SER N N 120.56 0.10 1 122 15 15 VAL H H 8.27 0.02 1 123 15 15 VAL HA H 4.17 0.02 1 124 15 15 VAL HB H 2.11 0.02 1 125 15 15 VAL HG1 H 0.93 0.02 2 126 15 15 VAL HG2 H 0.92 0.02 2 127 15 15 VAL CA C 62.42 0.10 1 128 15 15 VAL CB C 32.95 0.10 1 129 15 15 VAL CG1 C 21.21 0.10 2 130 15 15 VAL CG2 C 20.29 0.10 2 131 15 15 VAL N N 121.74 0.10 1 132 16 16 ASP H H 8.34 0.02 1 133 16 16 ASP HA H 4.62 0.02 1 134 16 16 ASP HB2 H 2.62 0.02 2 135 16 16 ASP HB3 H 2.72 0.02 2 136 16 16 ASP CA C 54.42 0.10 1 137 16 16 ASP CB C 41.52 0.10 1 138 16 16 ASP N N 123.26 0.10 1 139 17 17 GLU H H 8.42 0.02 1 140 17 17 GLU HA H 4.21 0.02 1 141 17 17 GLU HB2 H 2.05 0.02 1 142 17 17 GLU HB3 H 2.05 0.02 1 143 17 17 GLU HG2 H 2.26 0.02 1 144 17 17 GLU HG3 H 2.26 0.02 1 145 17 17 GLU CA C 57.65 0.10 1 146 17 17 GLU CB C 30.20 0.10 1 147 17 17 GLU CG C 36.49 0.10 1 148 17 17 GLU N N 122.39 0.10 1 149 18 18 LYS H H 8.41 0.02 1 150 18 18 LYS HA H 4.26 0.02 1 151 18 18 LYS HB2 H 1.88 0.02 1 152 18 18 LYS HB3 H 1.88 0.02 1 153 18 18 LYS HG2 H 1.47 0.02 1 154 18 18 LYS HG3 H 1.47 0.02 1 155 18 18 LYS HD2 H 1.69 0.02 1 156 18 18 LYS HD3 H 1.69 0.02 1 157 18 18 LYS HE2 H 3.01 0.02 1 158 18 18 LYS HE3 H 3.01 0.02 1 159 18 18 LYS CB C 32.50 0.10 1 160 18 18 LYS CA C 57.57 0.10 1 161 18 18 LYS CG C 24.86 0.10 1 162 18 18 LYS CD C 29.13 0.10 1 163 18 18 LYS CE C 42.27 0.10 1 164 18 18 LYS N N 120.94 0.10 1 165 19 19 THR H H 8.08 0.02 1 166 19 19 THR HA H 4.23 0.02 1 167 19 19 THR HB H 4.24 0.02 1 168 19 19 THR HG2 H 1.24 0.02 1 169 19 19 THR CA C 63.15 0.10 1 170 19 19 THR CB C 69.55 0.10 1 171 19 19 THR CG2 C 21.52 0.10 1 172 19 19 THR N N 115.62 0.10 1 173 20 20 GLU H H 8.33 0.02 1 174 20 20 GLU HA H 4.26 0.02 1 175 20 20 GLU HB2 H 2.03 0.02 1 176 20 20 GLU HB3 H 2.03 0.02 1 177 20 20 GLU HG2 H 2.27 0.02 1 178 20 20 GLU HG3 H 2.27 0.02 1 179 20 20 GLU CA C 57.57 0.10 1 180 20 20 GLU CB C 29.95 0.10 1 181 20 20 GLU CG C 36.20 0.10 1 182 20 20 GLU N N 123.30 0.10 1 183 21 21 LEU H H 8.17 0.02 1 184 21 21 LEU HA H 4.23 0.02 1 185 21 21 LEU HB2 H 1.59 0.02 2 186 21 21 LEU HB3 H 1.71 0.02 2 187 21 21 LEU HG H 1.67 0.02 1 188 21 21 LEU HD1 H 0.93 0.02 2 189 21 21 LEU HD2 H 0.76 0.02 2 190 21 21 LEU CA C 56.20 0.10 1 191 21 21 LEU CB C 42.20 0.10 1 192 21 21 LEU CG C 27.05 0.10 1 193 21 21 LEU CD1 C 25.05 0.10 2 194 21 21 LEU CD2 C 23.50 0.10 2 195 21 21 LEU N N 121.54 0.10 1 196 22 22 ALA H H 8.02 0.02 1 197 22 22 ALA HA H 4.26 0.02 1 198 22 22 ALA HB H 1.42 0.02 1 199 22 22 ALA CA C 53.30 0.10 1 200 22 22 ALA CB C 18.95 0.10 1 201 22 22 ALA N N 122.87 0.10 1 202 23 23 ARG H H 8.03 0.02 1 203 23 23 ARG HA H 4.25 0.02 1 204 23 23 ARG HB2 H 1.86 0.02 2 205 23 23 ARG HB3 H 1.92 0.02 2 206 23 23 ARG HG2 H 1.62 0.02 2 207 23 23 ARG HG3 H 1.68 0.02 2 208 23 23 ARG HD2 H 3.20 0.02 1 209 23 23 ARG HD3 H 3.20 0.02 1 210 23 23 ARG CA C 57.15 0.10 1 211 23 23 ARG CB C 30.71 0.10 1 212 23 23 ARG CG C 27.40 0.10 1 213 23 23 ARG CD C 43.51 0.10 1 214 23 23 ARG N N 119.64 0.10 1 215 24 24 ILE H H 8.00 0.02 1 216 24 24 ILE HA H 4.10 0.02 1 217 24 24 ILE HB H 1.81 0.02 1 218 24 24 ILE HG12 H 1.22 0.02 2 219 24 24 ILE HG13 H 1.50 0.02 2 220 24 24 ILE HD1 H 0.77 0.02 1 221 24 24 ILE HG2 H 0.78 0.02 1 222 24 24 ILE CA C 61.80 0.10 1 223 24 24 ILE CB C 38.54 0.10 1 224 24 24 ILE CG1 C 27.55 0.10 1 225 24 24 ILE CG2 C 17.86 0.10 1 226 24 24 ILE CD1 C 13.10 0.10 1 227 24 24 ILE N N 120.89 0.10 1 228 25 25 ALA H H 8.18 0.02 1 229 25 25 ALA HA H 4.30 0.02 1 230 25 25 ALA HB H 1.41 0.02 1 231 25 25 ALA CA C 52.90 0.10 1 232 25 25 ALA CB C 19.15 0.10 1 233 25 25 ALA N N 126.56 0.10 1 234 26 26 LYS H H 8.13 0.02 1 235 26 26 LYS HA H 4.27 0.02 1 236 26 26 LYS HB2 H 1.86 0.02 1 237 26 26 LYS HB3 H 1.86 0.02 1 238 26 26 LYS HG2 H 1.47 0.02 1 239 26 26 LYS HG3 H 1.47 0.02 1 240 26 26 LYS HD2 H 1.69 0.02 1 241 26 26 LYS HD3 H 1.69 0.02 1 242 26 26 LYS HE2 H 3.01 0.02 1 243 26 26 LYS HE3 H 3.01 0.02 1 244 26 26 LYS CA C 56.80 0.10 1 245 26 26 LYS CB C 33.10 0.10 1 246 26 26 LYS CG C 24.86 0.10 1 247 26 26 LYS CD C 29.13 0.10 1 248 26 26 LYS CE C 42.27 0.10 1 249 26 26 LYS N N 120.02 0.10 1 250 27 27 GLY H H 8.33 0.02 1 251 27 27 GLY HA2 H 4.00 0.02 1 252 27 27 GLY HA3 H 4.00 0.02 1 253 27 27 GLY CA C 45.55 0.10 1 254 27 27 GLY N N 109.22 0.10 1 255 28 28 MET H H 8.18 0.02 1 256 28 28 MET HA H 4.47 0.02 1 257 28 28 MET HG2 H 2.57 0.02 2 258 28 28 MET HG3 H 2.62 0.02 2 259 28 28 MET HB2 H 2.02 0.02 2 260 28 28 MET HB3 H 2.16 0.02 2 261 28 28 MET HE H 1.55 0.02 1 262 28 28 MET CA C 55.82 0.10 1 263 28 28 MET CB C 32.95 0.10 1 264 28 28 MET CG C 32.25 0.10 1 265 28 28 MET CE C 17.10 0.10 1 266 28 28 MET N N 119.42 0.10 1 267 29 29 GLN H H 8.36 0.02 1 268 29 29 GLN HA H 4.34 0.02 1 269 29 29 GLN HB2 H 2.04 0.02 2 270 29 29 GLN HB3 H 2.12 0.02 2 271 29 29 GLN HG2 H 2.37 0.02 1 272 29 29 GLN HG3 H 2.37 0.02 1 273 29 29 GLN HE21 H 6.85 0.02 1 274 29 29 GLN HE22 H 7.56 0.02 1 275 29 29 GLN CA C 56.26 0.10 1 276 29 29 GLN CB C 29.55 0.10 1 277 29 29 GLN CG C 34.00 0.10 1 278 29 29 GLN N N 120.48 0.10 1 279 29 29 GLN NE2 N 112.25 0.10 1 280 30 30 ASP H H 8.34 0.02 1 281 30 30 ASP HA H 4.60 0.02 1 282 30 30 ASP HB2 H 2.62 0.02 2 283 30 30 ASP HB3 H 2.73 0.02 2 284 30 30 ASP CA C 54.66 0.10 1 285 30 30 ASP CB C 41.20 0.10 1 286 30 30 ASP N N 121.21 0.10 1 287 31 31 LEU H H 8.13 0.02 1 288 31 31 LEU HA H 4.35 0.02 1 289 31 31 LEU HB2 H 1.65 0.02 1 290 31 31 LEU HB3 H 1.65 0.02 1 291 31 31 LEU HG H 1.65 0.02 1 292 31 31 LEU HD1 H 0.93 0.02 2 293 31 31 LEU HD2 H 0.88 0.02 2 294 31 31 LEU CA C 55.42 0.10 1 295 31 31 LEU CB C 42.70 0.10 1 296 31 31 LEU CG C 26.98 0.10 1 297 31 31 LEU CD1 C 25.02 0.10 2 298 31 31 LEU CD2 C 23.59 0.10 2 299 31 31 LEU N N 121.97 0.10 1 300 32 32 GLU H H 8.39 0.02 1 301 32 32 GLU HA H 4.33 0.02 1 302 32 32 GLU HB2 H 1.97 0.02 2 303 32 32 GLU HB3 H 2.09 0.02 2 304 32 32 GLU HG2 H 2.26 0.02 1 305 32 32 GLU HG3 H 2.26 0.02 1 306 32 32 GLU CA C 56.75 0.10 1 307 32 32 GLU CB C 30.40 0.10 1 308 32 32 GLU CG C 36.49 0.10 1 309 32 32 GLU N N 121.20 0.10 1 310 33 33 SER H H 8.21 0.02 1 311 33 33 SER HA H 4.47 0.02 1 312 33 33 SER HB2 H 3.86 0.02 1 313 33 33 SER HB3 H 3.86 0.02 1 314 33 33 SER CA C 58.33 0.10 1 315 33 33 SER CB C 64.07 0.10 1 316 33 33 SER N N 116.73 0.10 1 317 34 34 GLU H H 8.05 0.02 1 318 34 34 GLU HA H 4.15 0.02 1 319 34 34 GLU HB2 H 1.90 0.02 2 320 34 34 GLU HB3 H 2.05 0.02 2 321 34 34 GLU HG2 H 2.20 0.02 1 322 34 34 GLU HG3 H 2.20 0.02 1 323 34 34 GLU CA C 58.29 0.10 1 324 34 34 GLU CB C 31.36 0.10 1 325 34 34 GLU CG C 36.85 0.10 1 326 34 34 GLU N N 127.81 0.10 1 stop_ save_