data_25796 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of a complex of PEP-19 bound to the C-domain of apo calmodulin ; _BMRB_accession_number 25796 _BMRB_flat_file_name bmr25796.str _Entry_type original _Submission_date 2015-09-04 _Accession_date 2015-09-04 _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 Wang Xu . . 2 Putkey John A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 616 "13C chemical shifts" 430 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-11-28 original BMRB . stop_ _Original_release_date 2016-11-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; PEP-19 Modulates Calcium Binding to Calmodulin by Electrostatic Steering ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27876793 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Xu . . 2 Putkey John A. . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_volume 7 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13583 _Page_last 13583 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'complex of PEP-19 bound to the C-domain of apo calmodulin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $C-CaM entity_2 $PEP-19 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_C-CaM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common C-CaM _Molecular_mass 8416.260 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 73 _Mol_residue_sequence ; MKDTDSEEEIREAFRVFDKD GNGYISAAELRHVMTNLGEK LTDEEVDEMIREADIDGDGQ VNYEEFVQMMTAK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 76 MET 2 77 LYS 3 78 ASP 4 79 THR 5 80 ASP 6 81 SER 7 82 GLU 8 83 GLU 9 84 GLU 10 85 ILE 11 86 ARG 12 87 GLU 13 88 ALA 14 89 PHE 15 90 ARG 16 91 VAL 17 92 PHE 18 93 ASP 19 94 LYS 20 95 ASP 21 96 GLY 22 97 ASN 23 98 GLY 24 99 TYR 25 100 ILE 26 101 SER 27 102 ALA 28 103 ALA 29 104 GLU 30 105 LEU 31 106 ARG 32 107 HIS 33 108 VAL 34 109 MET 35 110 THR 36 111 ASN 37 112 LEU 38 113 GLY 39 114 GLU 40 115 LYS 41 116 LEU 42 117 THR 43 118 ASP 44 119 GLU 45 120 GLU 46 121 VAL 47 122 ASP 48 123 GLU 49 124 MET 50 125 ILE 51 126 ARG 52 127 GLU 53 128 ALA 54 129 ASP 55 130 ILE 56 131 ASP 57 132 GLY 58 133 ASP 59 134 GLY 60 135 GLN 61 136 VAL 62 137 ASN 63 138 TYR 64 139 GLU 65 140 GLU 66 141 PHE 67 142 VAL 68 143 GLN 69 144 MET 70 145 MET 71 146 THR 72 147 ALA 73 148 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_PEP-19 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PEP-19 _Molecular_mass 6775.41 _Mol_thiol_state 'not present' _Details . _Residue_count 62 _Mol_residue_sequence ; MAERQGAGATNGKDKTSGEN DGQKKVQEEFDIDMDAPETE RAAVAIQSQFRKFQKKKAGS QS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 GLU 4 4 ARG 5 5 GLN 6 6 GLY 7 7 ALA 8 8 GLY 9 9 ALA 10 10 THR 11 11 ASN 12 12 GLY 13 13 LYS 14 14 ASP 15 15 LYS 16 16 THR 17 17 SER 18 18 GLY 19 19 GLU 20 20 ASN 21 21 ASP 22 22 GLY 23 23 GLN 24 24 LYS 25 25 LYS 26 26 VAL 27 27 GLN 28 28 GLU 29 29 GLU 30 30 PHE 31 31 ASP 32 32 ILE 33 33 ASP 34 34 MET 35 35 ASP 36 36 ALA 37 37 PRO 38 38 GLU 39 39 THR 40 40 GLU 41 41 ARG 42 42 ALA 43 43 ALA 44 44 VAL 45 45 ALA 46 46 ILE 47 47 GLN 48 48 SER 49 49 GLN 50 50 PHE 51 51 ARG 52 52 LYS 53 53 PHE 54 54 GLN 55 55 LYS 56 56 LYS 57 57 LYS 58 58 ALA 59 59 GLY 60 60 SER 61 61 GLN 62 62 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $C-CaM human 9606 Eukaryota Metazoa Homo sapiens 'The sequence of C-CaM conforms to human calmodulin. It was expressed in bacteria using a synthetic cDNA' $PEP-19 human 9606 Eukaryota Metazoa Homo sapiens 'The sequence of PEP-19 conforms to human PEP-19. It was expressed in bacteria using a synthetic cDNA' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $C-CaM 'recombinant technology' . Escherichia coli K12 BL21(DE3)pLysS pET23d $PEP-19 'recombinant technology' . Escherichia coli K12 BL21(DE3)pLysS pET23d stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details pH6.3 loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C-CaM 0.8 mM '[U-100% 13C; U-100% 15N]' $PEP-19 1.0 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' EDTA 5 mM [U-2H] DSS 10 uM [U-2H] imidazole 10 mM [U-2H] H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'pH 6.3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PEP-19 0.8 mM '[U-100% 13C; U-100% 15N]' $C-CaM 1.0 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' EDTA 5 mM [U-2H] DSS 10 uM [U-2H] imidazole 10 mM [U-2H] H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C-CaM 0.8 mM '[U-100% 13C; U-100% 15N]' $PEP-19 1.0 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' EDTA 5 mM [U-2H] DSS 10 uM [U-2H] imidazole 10 mM [U-2H] D2O 100 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PEP-19 0.8 mM '[U-100% 13C; U-100% 15N]' $C-CaM 1.0 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' EDTA 5 mM [U-2H] DSS 10 uM [U-2H] imidazole 10 mM [U-2H] D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Felix_2007 _Saveframe_category software _Name Felix_2007 _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details '5 mm triple-resonance cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_HCCH-COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_3 save_ save_3D_CCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aliphatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_3 save_ save_3D_F1--filtered,_F3-edited_NOESY-HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D F1--filtered, F3-edited NOESY-HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCA_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCO_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_C(CO)NH_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_25 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_26 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_27 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_aromatic_28 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_4 save_ save_3D_HCCH-TOCSY_29 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_4 save_ save_3D_HCCH-COSY_30 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_4 save_ save_3D_CCH-TOCSY_31 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY_aliphatic_32 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_4 save_ save_D_F1--filtered,_F3-edited_NOESY-HSQC_33 _Saveframe_category NMR_applied_experiment _Experiment_name 'D F1--filtered, F3-edited NOESY-HSQC' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.3 0.1 pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D C(CO)NH' '3D H(CCO)NH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D CCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_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 78 3 ASP H H 8.6223 0.02 1 2 78 3 ASP HA H 4.6702 0.02 1 3 78 3 ASP HB2 H 2.6498 0.02 2 4 78 3 ASP HB3 H 2.7863 0.02 2 5 78 3 ASP C C 176.44 0.3 1 6 78 3 ASP CA C 54.547 0.3 1 7 78 3 ASP CB C 40.953 0.3 1 8 78 3 ASP N N 122.06 0.1 1 9 79 4 THR H H 8.0763 0.02 1 10 79 4 THR HA H 4.3153 0.02 1 11 79 4 THR HB H 4.288 0.02 1 12 79 4 THR HG2 H 1.1755 0.02 1 13 79 4 THR C C 174.63 0.3 1 14 79 4 THR CA C 62.282 0.3 1 15 79 4 THR CB C 69.783 0.3 1 16 79 4 THR CG2 C 21.852 0.3 1 17 79 4 THR N N 113.87 0.1 1 18 80 5 ASP H H 8.4176 0.02 1 19 80 5 ASP HA H 4.6975 0.02 1 20 80 5 ASP HB2 H 2.759 0.02 2 21 80 5 ASP HB3 H 2.759 0.02 2 22 80 5 ASP C C 176.88 0.3 1 23 80 5 ASP CA C 55.016 0.3 1 24 80 5 ASP CB C 41.305 0.3 1 25 80 5 ASP N N 123.12 0.1 1 26 81 6 SER H H 8.5063 0.02 1 27 81 6 SER HA H 4.4245 0.02 1 28 81 6 SER HB2 H 3.9604 0.02 2 29 81 6 SER HB3 H 3.9604 0.02 2 30 81 6 SER C C 175.45 0.3 1 31 81 6 SER CA C 59.821 0.3 1 32 81 6 SER CB C 63.571 0.3 1 33 81 6 SER N N 122.62 0.1 1 34 82 7 GLU H H 8.5063 0.02 1 35 82 7 GLU HA H 3.9058 0.02 1 36 82 7 GLU HB2 H 2.0765 0.02 2 37 82 7 GLU HB3 H 2.0765 0.02 2 38 82 7 GLU HG2 H 2.185 0.02 2 39 82 7 GLU HG3 H 2.185 0.02 2 40 82 7 GLU C C 177.64 0.3 1 41 82 7 GLU CA C 59.703 0.3 1 42 82 7 GLU CB C 29.937 0.3 1 43 82 7 GLU CG C 36.383 0.3 1 44 82 7 GLU N N 122.62 0.1 1 45 83 8 GLU H H 8.1718 0.02 1 46 83 8 GLU HA H 4.0969 0.02 1 47 83 8 GLU HB2 H 2.0765 0.02 2 48 83 8 GLU HB3 H 2.0765 0.02 2 49 83 8 GLU HG2 H 2.3768 0.02 2 50 83 8 GLU HG3 H 2.387 0.02 2 51 83 8 GLU C C 178.52 0.3 1 52 83 8 GLU CA C 59.117 0.3 1 53 83 8 GLU CB C 29.468 0.3 1 54 83 8 GLU CG C 36.031 0.3 1 55 83 8 GLU N N 118.31 0.1 1 56 84 9 GLU H H 8.0626 0.02 1 57 84 9 GLU HA H 4.0423 0.02 1 58 84 9 GLU HB2 H 2.1038 0.02 2 59 84 9 GLU HB3 H 2.1038 0.02 2 60 84 9 GLU HG2 H 2.3495 0.02 2 61 84 9 GLU HG3 H 2.3495 0.02 2 62 84 9 GLU C C 179.56 0.3 1 63 84 9 GLU CA C 59.469 0.3 1 64 84 9 GLU CB C 29.82 0.3 1 65 84 9 GLU CG C 36.38 0.3 1 66 84 9 GLU N N 118.93 0.1 1 67 85 10 ILE H H 8.0421 0.02 1 68 85 10 ILE HA H 3.9331 0.02 1 69 85 10 ILE HB H 2.1311 0.02 1 70 85 10 ILE HG12 H 1.4212 0.02 2 71 85 10 ILE HG13 H 1.6396 0.02 2 72 85 10 ILE HG2 H 1.0936 0.02 2 73 85 10 ILE HD1 H 0.7659 0.02 2 74 85 10 ILE C C 177.53 0.3 1 75 85 10 ILE CA C 62.399 0.3 1 76 85 10 ILE CB C 36.266 0.3 1 77 85 10 ILE CG1 C 28.391 0.3 2 78 85 10 ILE CG2 C 19.516 0.3 2 79 85 10 ILE CD1 C 12.141 0.3 2 80 85 10 ILE N N 118.36 0.1 1 81 86 11 ARG H H 8.4585 0.02 1 82 86 11 ARG HA H 3.9877 0.02 1 83 86 11 ARG HB2 H 2.0219 0.02 2 84 86 11 ARG HB3 H 2.0219 0.02 2 85 86 11 ARG HG2 H 1.667 0.02 2 86 86 11 ARG HG3 H 1.8034 0.02 2 87 86 11 ARG HD2 H 3.3324 0.02 2 88 86 11 ARG HD3 H 3.324 0.02 2 89 86 11 ARG C C 178.35 0.3 1 90 86 11 ARG CA C 61.505 0.3 1 91 86 11 ARG CB C 30.289 0.3 1 92 86 11 ARG CG C 29.937 0.3 1 93 86 11 ARG CD C 43.18 0.3 1 94 86 11 ARG N N 122.68 0.1 1 95 87 12 GLU H H 8.3288 0.02 1 96 87 12 GLU HA H 3.9331 0.02 1 97 87 12 GLU HB2 H 2.0765 0.02 2 98 87 12 GLU HB3 H 2.0765 0.02 2 99 87 12 GLU HG2 H 2.3768 0.02 2 100 87 12 GLU HG3 H 2.3768 0.02 2 101 87 12 GLU C C 178.51 0.3 1 102 87 12 GLU CA C 59 0.3 1 103 87 12 GLU CB C 29.234 0.3 1 104 87 12 GLU CG C 36.383 0.3 1 105 87 12 GLU N N 116.37 0.1 1 106 88 13 ALA H H 7.5166 0.02 1 107 88 13 ALA HA H 4.0696 0.02 1 108 88 13 ALA HB H 1.5031 0.02 1 109 88 13 ALA C C 178.73 0.3 1 110 88 13 ALA CA C 55.016 0.3 1 111 88 13 ALA CB C 18.571 0.3 1 112 88 13 ALA N N 122.18 0.1 1 113 89 14 PHE H H 7.7213 0.02 1 114 89 14 PHE HA H 3.8512 0.02 1 115 89 14 PHE HB2 H 1.7215 0.02 2 116 89 14 PHE HB3 H 2.486 0.02 2 117 89 14 PHE HD1 H 7.088 0.02 2 118 89 14 PHE HD2 H 7.088 0.02 2 119 89 14 PHE HZ H 6.938 0.02 1 120 89 14 PHE C C 178.68 0.3 1 121 89 14 PHE CA C 62.98 0.3 1 122 89 14 PHE CB C 39.664 0.3 1 123 89 14 PHE CD1 C 132.39 0.3 2 124 89 14 PHE CD2 C 132.39 0.3 2 125 89 14 PHE N N 113.99 0.1 1 126 90 15 ARG H H 7.2572 0.02 1 127 90 15 ARG HA H 3.8512 0.02 1 128 90 15 ARG HB2 H 1.9399 0.02 2 129 90 15 ARG HB3 H 1.9399 0.02 2 130 90 15 ARG HG2 H 1.8999 0.02 2 131 90 15 ARG HG3 H 1.9399 0.02 2 132 90 15 ARG HD2 H 3.2505 0.02 2 133 90 15 ARG HD3 H 3.2505 0.02 2 134 90 15 ARG C C 178.73 0.3 1 135 90 15 ARG CA C 59.352 0.3 1 136 90 15 ARG CB C 30.289 0.3 1 137 90 15 ARG CG C 28.297 0.3 1 138 90 15 ARG CD C 43.7659 0.3 1 139 90 15 ARG N N 119.55 0.1 1 140 91 16 VAL H H 7.1138 0.02 1 141 91 16 VAL HA H 3.4143 0.02 1 142 91 16 VAL HB H 1.6669 0.02 1 143 91 16 VAL HG1 H 0.3018 0.02 2 144 91 16 VAL HG2 H 0.8633 0.02 2 145 91 16 VAL C C 176.65 0.3 1 146 91 16 VAL CA C 65.797 0.3 1 147 91 16 VAL CB C 31.11 0.3 1 148 91 16 VAL CG1 C 20.797 0.3 2 149 91 16 VAL CG2 C 23.258 0.3 2 150 91 16 VAL N N 119.55 0.1 1 151 92 17 PHE H H 7.1616 0.02 1 152 92 17 PHE HA H 4.5337 0.02 1 153 92 17 PHE HB2 H 2.9502 0.02 2 154 92 17 PHE HB3 H 3.4686 0.02 2 155 92 17 PHE HD1 H 7.1697 0.02 2 156 92 17 PHE HD2 H 7.1697 0.02 2 157 92 17 PHE HE1 H 6.924 0.02 2 158 92 17 PHE HE2 H 6.924 0.02 2 159 92 17 PHE HZ H 6.849 0.02 1 160 92 17 PHE C C 174.96 0.3 1 161 92 17 PHE CA C 57.36 0.3 1 162 92 17 PHE CB C 39.196 0.3 1 163 92 17 PHE CD1 C 131.37 0.3 1 164 92 17 PHE CD2 C 131.37 0.3 1 165 92 17 PHE CE1 C 131.39 0.3 1 166 92 17 PHE CE2 C 131.39 0.3 1 167 92 17 PHE N N 115.05 0.1 1 168 93 18 ASP H H 7.694 0.02 1 169 93 18 ASP HA H 5.0525 0.02 1 170 93 18 ASP HB2 H 2.5679 0.02 2 171 93 18 ASP HB3 H 3.1413 0.02 2 172 93 18 ASP C C 176.21 0.3 1 173 93 18 ASP CA C 52.321 0.3 1 174 93 18 ASP CB C 40.719 0.3 1 175 93 18 ASP N N 120.74 0.1 1 176 94 19 LYS H H 8.4312 0.02 1 177 94 19 LYS HA H 4.1242 0.02 1 178 94 19 LYS HB2 H 1.9126 0.02 2 179 94 19 LYS HB3 H 1.9126 0.02 2 180 94 19 LYS HG2 H 1.53 0.02 2 181 94 19 LYS HG3 H 1.59 0.02 2 182 94 19 LYS HD2 H 1.776 0.02 2 183 94 19 LYS HD3 H 1.776 0.02 2 184 94 19 LYS HE2 H 3.114 0.02 2 185 94 19 LYS HE3 H 3.114 0.02 2 186 94 19 LYS C C 178.29 0.3 1 187 94 19 LYS CA C 58.766 0.3 1 188 94 19 LYS CB C 32.399 0.3 1 189 94 19 LYS CG C 24.766 0.3 1 190 94 19 LYS CD C 29.141 0.3 1 191 94 19 LYS CE C 42.266 0.3 1 192 94 19 LYS N N 124.55 0.1 1 193 95 20 ASP H H 8.6087 0.02 1 194 95 20 ASP HA H 4.7248 0.02 1 195 95 20 ASP HB2 H 2.759 0.02 2 196 95 20 ASP HB3 H 2.759 0.02 2 197 95 20 ASP C C 177.14 0.3 1 198 95 20 ASP CA C 54.782 0.3 1 199 95 20 ASP CB C 41.188 0.3 1 200 95 20 ASP N N 116.49 0.1 1 201 96 21 GLY H H 8.1036 0.02 1 202 96 21 GLY HA2 H 3.769 0.02 2 203 96 21 GLY HA3 H 3.9604 0.02 2 204 96 21 GLY C C 175.45 0.3 1 205 96 21 GLY CA C 47.047 0.3 1 206 96 21 GLY N N 110.05 0.1 1 207 97 22 ASN H H 9.0387 0.02 1 208 97 22 ASN HA H 4.7521 0.02 1 209 97 22 ASN HB2 H 2.7044 0.02 2 210 97 22 ASN HB3 H 2.9229 0.02 2 211 97 22 ASN HD21 H 7.127 0.02 2 212 97 22 ASN HD22 H 7.6667 0.02 2 213 97 22 ASN C C 176.49 0.3 1 214 97 22 ASN CA C 53.61 0.3 1 215 97 22 ASN CB C 39.313 0.3 1 216 97 22 ASN N N 119.11 0.1 1 217 97 22 ASN ND2 N 112.99 0.1 1 218 98 23 GLY H H 9.9943 0.02 1 219 98 23 GLY HA2 H 3.0867 0.02 2 220 98 23 GLY HA3 H 3.9604 0.02 2 221 98 23 GLY C C 172.49 0.3 1 222 98 23 GLY CA C 45.289 0.3 1 223 98 23 GLY N N 110.05 0.1 1 224 99 24 TYR H H 7.7555 0.02 1 225 99 24 TYR HA H 5.5439 0.02 1 226 99 24 TYR HB2 H 2.774 0.02 2 227 99 24 TYR HB3 H 2.847 0.02 2 228 99 24 TYR HD1 H 6.7533 0.02 2 229 99 24 TYR HD2 H 6.7533 0.02 2 230 99 24 TYR HE1 H 6.7669 0.02 2 231 99 24 TYR HE2 H 6.7669 0.02 2 232 99 24 TYR C C 175.016 0.3 1 233 99 24 TYR CA C 56.071 0.3 1 234 99 24 TYR CB C 41.774 0.3 1 235 99 24 TYR CD1 C 133.49 0.3 2 236 99 24 TYR CD2 C 133.49 0.3 2 237 99 24 TYR N N 117.36 0.1 1 238 100 25 ILE H H 8.7315 0.02 1 239 100 25 ILE HA H 4.8614 0.02 1 240 100 25 ILE HB H 1.9399 0.02 1 241 100 25 ILE HG12 H 1.298 0.02 2 242 100 25 ILE HG13 H 1.6396 0.02 2 243 100 25 ILE HG2 H 1.08 0.02 2 244 100 25 ILE HD1 H 0.899 0.02 2 245 100 25 ILE C C 174.41 0.3 1 246 100 25 ILE CA C 59.117 0.3 1 247 100 25 ILE CB C 42.828 0.3 1 248 100 25 ILE CG1 C 26.766 0.3 2 249 100 25 ILE CG2 C 18.141 0.3 2 250 100 25 ILE CD1 C 15.391 0.3 2 251 100 25 ILE N N 114.43 0.1 1 252 101 26 SER H H 9.0933 0.02 1 253 101 26 SER HA H 4.7248 0.02 1 254 101 26 SER HB2 H 4.0969 0.02 2 255 101 26 SER HB3 H 4.3972 0.02 2 256 101 26 SER C C 175.94 0.3 1 257 101 26 SER CA C 57.946 0.3 1 258 101 26 SER CB C 63.689 0.3 1 259 101 26 SER N N 120.24 0.1 1 260 102 27 ALA H H 8.9909 0.02 1 261 102 27 ALA HA H 3.8785 0.02 1 262 102 27 ALA HB H 1.3666 0.02 1 263 102 27 ALA C C 179.39 0.3 1 264 102 27 ALA CA C 55.485 0.3 1 265 102 27 ALA CB C 18.102 0.3 1 266 102 27 ALA N N 129.55 0.1 1 267 103 28 ALA H H 8.6565 0.02 1 268 103 28 ALA HA H 4.1242 0.02 1 269 103 28 ALA HB H 1.5577 0.02 1 270 103 28 ALA C C 180.81 0.3 1 271 103 28 ALA CA C 55.133 0.3 1 272 103 28 ALA CB C 18.453 0.3 1 273 103 28 ALA N N 120.74 0.1 1 274 104 29 GLU H H 8.008 0.02 1 275 104 29 GLU HA H 3.4416 0.02 1 276 104 29 GLU HB2 H 2.049 0.02 2 277 104 29 GLU HB3 H 2.049 0.02 2 278 104 29 GLU HG2 H 2.062 0.02 2 279 104 29 GLU HG3 H 2.062 0.02 2 280 104 29 GLU C C 178.02 0.3 1 281 104 29 GLU CA C 59.235 0.3 1 282 104 29 GLU CB C 29.468 0.3 1 283 104 29 GLU CG C 35.891 0.3 1 284 104 29 GLU N N 121.24 0.1 1 285 105 30 LEU H H 8.2947 0.02 1 286 105 30 LEU HA H 3.7419 0.02 1 287 105 30 LEU HB2 H 1.3393 0.02 2 288 105 30 LEU HB3 H 1.8853 0.02 2 289 105 30 LEU HG H 1.312 0.02 1 290 105 30 LEU HD1 H 0.736 0.02 2 291 105 30 LEU HD2 H 0.7523 0.02 2 292 105 30 LEU C C 178.02 0.3 1 293 105 30 LEU CA C 57.946 0.3 1 294 105 30 LEU CB C 41.422 0.3 1 295 105 30 LEU CG C 26.641 0.3 1 296 105 30 LEU CD1 C 22.907 0.3 2 297 105 30 LEU CD2 C 25.719 0.3 2 298 105 30 LEU N N 119.55 0.1 1 299 106 31 ARG H H 8.3971 0.02 1 300 106 31 ARG HA H 3.6054 0.02 1 301 106 31 ARG HB2 H 1.858 0.02 2 302 106 31 ARG HB3 H 1.858 0.02 2 303 106 31 ARG HG2 H 1.5031 0.02 2 304 106 31 ARG HG3 H 1.5031 0.02 2 305 106 31 ARG HD2 H 3.0867 0.02 2 306 106 31 ARG HD3 H 3.442 0.02 2 307 106 31 ARG C C 178.13 0.3 1 308 106 31 ARG CA C 60.055 0.3 1 309 106 31 ARG CB C 30.172 0.3 1 310 106 31 ARG CG C 27.594 0.3 1 311 106 31 ARG CD C 43.016 0.3 1 312 106 31 ARG N N 117.86 0.1 1 313 107 32 HIS H H 7.8101 0.02 1 314 107 32 HIS HA H 4.0423 0.02 1 315 107 32 HIS HB2 H 2.977 0.02 2 316 107 32 HIS HB3 H 3.052 0.02 2 317 107 32 HIS HD2 H 6.7396 0.02 2 318 107 32 HIS HE1 H 7.97 0.02 2 319 107 32 HIS C C 177.75 0.3 1 320 107 32 HIS CA C 60.173 0.3 1 321 107 32 HIS CB C 30.523 0.3 1 322 107 32 HIS CD2 C 118.186 0.3 2 323 107 32 HIS N N 119.11 0.1 1 324 108 33 VAL H H 8.3356 0.02 1 325 108 33 VAL HA H 3.4143 0.02 1 326 108 33 VAL HB H 1.8034 0.02 1 327 108 33 VAL HG1 H 0.6567 0.02 2 328 108 33 VAL HG2 H 0.6977 0.02 2 329 108 33 VAL C C 177.313 0.3 1 330 108 33 VAL CA C 66.735 0.3 1 331 108 33 VAL CB C 31.812 0.3 1 332 108 33 VAL CG1 C 21.891 0.3 2 333 108 33 VAL CG2 C 21.891 0.3 2 334 108 33 VAL N N 116.74 0.1 1 335 109 34 MET H H 8.2947 0.02 1 336 109 34 MET HA H 4.2607 0.02 1 337 109 34 MET HB2 H 1.585 0.02 2 338 109 34 MET HB3 H 2.2676 0.02 2 339 109 34 MET HG2 H 2.528 0.02 2 340 109 34 MET HG3 H 2.651 0.02 2 341 109 34 MET HE H 1.924 0.02 1 342 109 34 MET C C 178.18 0.3 1 343 109 34 MET CA C 56.656 0.3 1 344 109 34 MET CB C 36.617 0.3 1 345 109 34 MET CG C 33.687 0.3 1 346 109 34 MET CE C 20.642 0.3 1 347 109 34 MET N N 113.05 0.1 1 348 110 35 THR H H 7.5303 0.02 1 349 110 35 THR HA H 4.6702 0.02 1 350 110 35 THR HB H 4.3426 0.02 1 351 110 35 THR HG2 H 1.1482 0.02 2 352 110 35 THR C C 175.23 0.3 1 353 110 35 THR CA C 61.93 0.3 1 354 110 35 THR CB C 70.837 0.3 1 355 110 35 THR CG2 C 21.383 0.3 2 356 110 35 THR N N 103.86 0.1 1 357 111 36 ASN H H 7.1616 0.02 1 358 111 36 ASN HA H 4.8887 0.02 1 359 111 36 ASN HB2 H 2.2403 0.02 2 360 111 36 ASN HB3 H 2.4587 0.02 2 361 111 36 ASN HD21 H 6.7657 0.02 2 362 111 36 ASN HD22 H 7.4756 0.02 2 363 111 36 ASN C C 173.42 0.3 1 364 111 36 ASN CA C 54.782 0.3 1 365 111 36 ASN CB C 41.539 0.3 1 366 111 36 ASN N N 116.181 0.1 1 367 111 36 ASN ND2 N 116.74 0.1 1 368 112 37 LEU H H 7.5643 0.02 1 369 112 37 LEU HA H 4.8068 0.02 1 370 112 37 LEU HB2 H 1.3939 0.02 2 371 112 37 LEU HB3 H 1.7215 0.02 2 372 112 37 LEU HG H 1.517 0.02 1 373 112 37 LEU HD1 H 0.9434 0.02 2 374 112 37 LEU HD2 H 0.9844 0.02 2 375 112 37 LEU C C 176.49 0.3 1 376 112 37 LEU CA C 53.375 0.3 1 377 112 37 LEU CB C 46.461 0.3 1 378 112 37 LEU CG C 27.641 0.3 1 379 112 37 LEU CD1 C 24.075 0.3 2 380 112 37 LEU CD2 C 26.141 0.3 2 381 112 37 LEU N N 119.99 0.1 1 382 113 38 GLY H H 9.1138 0.02 1 383 113 38 GLY HA2 H 3.8512 0.02 2 384 113 38 GLY HA3 H 3.8512 0.02 2 385 113 38 GLY C C 175.67 0.3 1 386 113 38 GLY CA C 47.047 0.3 1 387 113 38 GLY N N 107.86 0.1 1 388 114 39 GLU H H 9.1343 0.02 1 389 114 39 GLU HA H 4.3426 0.02 1 390 114 39 GLU HB2 H 1.7215 0.02 2 391 114 39 GLU HB3 H 1.8853 0.02 2 392 114 39 GLU HG2 H 2.179 0.02 2 393 114 39 GLU HG3 H 2.25 0.02 2 394 114 39 GLU C C 175.72 0.3 1 395 114 39 GLU CA C 55.367 0.3 1 396 114 39 GLU CB C 27.945 0.3 1 397 114 39 GLU CG C 36.031 0.3 1 398 114 39 GLU N N 128.49 0.1 1 399 115 40 LYS H H 7.0319 0.02 1 400 115 40 LYS HA H 3.7692 0.02 1 401 115 40 LYS HB2 H 1.4485 0.02 2 402 115 40 LYS HB3 H 1.6396 0.02 2 403 115 40 LYS HG2 H 0.847 0.02 2 404 115 40 LYS HG3 H 1.0936 0.02 2 405 115 40 LYS HD2 H 1.548 0.02 2 406 115 40 LYS HD3 H 1.647 0.02 2 407 115 40 LYS HE2 H 2.8956 0.02 2 408 115 40 LYS HE3 H 2.8956 0.02 2 409 115 40 LYS C C 177.20 0.3 1 410 115 40 LYS CA C 58.18 0.3 1 411 115 40 LYS CB C 32.75 0.3 1 412 115 40 LYS CG C 24.782 0.3 1 413 115 40 LYS CD C 29.391 0.3 1 414 115 40 LYS CE C 42.016 0.3 1 415 115 40 LYS N N 115.93 0.1 1 416 116 41 LEU H H 8.1991 0.02 1 417 116 41 LEU HA H 4.5883 0.02 1 418 116 41 LEU HB2 H 1.2301 0.02 2 419 116 41 LEU HB3 H 1.7215 0.02 2 420 116 41 LEU HG H 0.643 0.02 1 421 116 41 LEU HD1 H 0.908 0.02 2 422 116 41 LEU HD2 H 0.941 0.02 2 423 116 41 LEU C C 177.58 0.3 1 424 116 41 LEU CA C 54.078 0.3 1 425 116 41 LEU CB C 42.009 0.3 1 426 116 41 LEU CG C 26.890 0.3 1 427 116 41 LEU CD1 C 22.086 0.3 2 428 116 41 LEU CD2 C 23.891 0.3 2 429 116 41 LEU N N 121.74 0.1 1 430 117 42 THR H H 9.2435 0.02 1 431 117 42 THR HA H 4.41 0.02 1 432 117 42 THR HB H 4.776 0.02 1 433 117 42 THR HG2 H 1.366 0.02 2 434 117 42 THR C C 175.78 0.3 1 435 117 42 THR CA C 60.875 0.3 1 436 117 42 THR CB C 71.306 0.3 1 437 117 42 THR CG2 C 22.086 0.3 2 438 117 42 THR N N 111.68 0.1 1 439 118 43 ASP H H 8.8339 0.02 1 440 118 43 ASP HA H 4.2333 0.02 1 441 118 43 ASP HB2 H 2.52 0.02 2 442 118 43 ASP HB3 H 2.65 0.02 2 443 118 43 ASP C C 178.0 0.3 1 444 118 43 ASP CA C 58.18 0.3 1 445 118 43 ASP CB C 40.485 0.3 1 446 118 43 ASP N N 120.55 0.1 1 447 119 44 GLU H H 8.4585 0.02 1 448 119 44 GLU HA H 4.1242 0.02 1 449 119 44 GLU HB2 H 2.0219 0.02 2 450 119 44 GLU HB3 H 2.0219 0.02 2 451 119 44 GLU HG2 H 2.3768 0.02 2 452 119 44 GLU HG3 H 2.3768 0.02 2 453 119 44 GLU C C 179.93 0.3 1 454 119 44 GLU CA C 59.938 0.3 1 455 119 44 GLU CB C 29.468 0.3 1 456 119 44 GLU CG C 36.969 0.3 1 457 119 44 GLU N N 117.93 0.1 1 458 120 45 GLU H H 7.8647 0.02 1 459 120 45 GLU HA H 4.1788 0.02 1 460 120 45 GLU HB2 H 1.89 0.02 2 461 120 45 GLU HB3 H 2.6 0.02 2 462 120 45 GLU HG2 H 2.3632 0.02 2 463 120 45 GLU HG3 H 2.5952 0.02 2 464 120 45 GLU C C 178.62 0.3 1 465 120 45 GLU CA C 59.469 0.3 1 466 120 45 GLU CB C 31.695 0.3 1 467 120 45 GLU CG C 38.141 0.3 1 468 120 45 GLU N N 120.74 0.1 1 469 121 46 VAL H H 8.4517 0.02 1 470 121 46 VAL HA H 3.4962 0.02 1 471 121 46 VAL HB H 1.9399 0.02 1 472 121 46 VAL HG1 H 0.8888 0.02 2 473 121 46 VAL HG2 H 0.902 0.02 2 474 121 46 VAL C C 177.09 0.3 1 475 121 46 VAL CA C 65.68 0.3 1 476 121 46 VAL CB C 31.016 0.3 1 477 121 46 VAL CG1 C 21.266 0.3 2 478 121 46 VAL CG2 C 24.766 0.3 2 479 121 46 VAL N N 118.68 0.1 1 480 122 47 ASP H H 8.3288 0.02 1 481 122 47 ASP HA H 4.3153 0.02 1 482 122 47 ASP HB2 H 2.5952 0.02 2 483 122 47 ASP HB3 H 2.97775 0.02 2 484 122 47 ASP C C 179.22 0.3 1 485 122 47 ASP CA C 57.595 0.3 1 486 122 47 ASP CB C 40.016 0.3 1 487 122 47 ASP N N 121.86 0.1 1 488 123 48 GLU H H 7.5643 0.02 1 489 123 48 GLU HA H 4.1515 0.02 1 490 123 48 GLU HB2 H 2.3768 0.02 2 491 123 48 GLU HB3 H 2.3768 0.02 2 492 123 48 GLU HG2 H 2.5133 0.02 2 493 123 48 GLU HG3 H 2.5133 0.02 2 494 123 48 GLU C C 177.91 0.3 1 495 123 48 GLU CA C 59 0.3 1 496 123 48 GLU CB C 29.248 0.3 1 497 123 48 GLU CG C 35.562 0.3 1 498 123 48 GLU N N 119.80 0.1 1 499 124 49 MET H H 8.1036 0.02 1 500 124 49 MET HA H 3.8018 0.02 1 501 124 49 MET HB2 H 1.8853 0.02 2 502 124 49 MET HB3 H 1.8853 0.02 2 503 124 49 MET HG2 H 1.312 0.02 2 504 124 49 MET HG3 H 1.312 0.02 2 505 124 49 MET HE H 1.5845 0.02 1 506 124 49 MET C C 177.20 0.3 1 507 124 49 MET CA C 59.938 0.3 1 508 124 49 MET CB C 31.93 0.3 1 509 124 49 MET CG C 33.015 0.3 1 510 124 49 MET CE C 17.497 0.3 1 511 124 49 MET N N 120.05 0.1 1 512 125 50 ILE H H 8.2674 0.02 1 513 125 50 ILE HA H 3.7419 0.02 1 514 125 50 ILE HB H 2.0219 0.02 1 515 125 50 ILE HG12 H 1.4076 0.02 2 516 125 50 ILE HG13 H 1.4076 0.02 2 517 125 50 ILE HG2 H 0.8615 0.02 2 518 125 50 ILE HD1 H 0.684 0.02 2 519 125 50 ILE C C 177.58 0.3 1 520 125 50 ILE CA C 63.102 0.3 1 521 125 50 ILE CB C 36.766 0.3 1 522 125 50 ILE CG1 C 28.016 0.3 2 523 125 50 ILE CG2 C 17.766 0.3 2 524 125 50 ILE CD1 C 11.891 0.3 2 525 125 50 ILE N N 114.49 0.1 1 526 126 51 ARG H H 7.8988 0.02 1 527 126 51 ARG HA H 4.0969 0.02 1 528 126 51 ARG HB2 H 1.9946 0.02 2 529 126 51 ARG HB3 H 1.9946 0.02 2 530 126 51 ARG HG2 H 1.696 0.02 2 531 126 51 ARG HG3 H 1.7215 0.02 2 532 126 51 ARG HD2 H 3.251 0.02 2 533 126 51 ARG HD3 H 3.251 0.02 2 534 126 51 ARG C C 178.46 0.3 1 535 126 51 ARG CA C 59.469 0.3 1 536 126 51 ARG CB C 30.523 0.3 1 537 126 51 ARG CG C 27.476 0.3 1 538 126 51 ARG CD C 43.648 0.3 1 539 126 51 ARG N N 120.494 0.1 1 540 127 52 GLU H H 7.9329 0.02 1 541 127 52 GLU HA H 4.2607 0.02 1 542 127 52 GLU HB2 H 2.1303 0.02 2 543 127 52 GLU HB3 H 2.3216 0.02 2 544 127 52 GLU HG2 H 2.504 0.02 2 545 127 52 GLU HG3 H 2.6225 0.02 2 546 127 52 GLU C C 176.65 0.3 1 547 127 52 GLU CA C 57.242 0.3 1 548 127 52 GLU CB C 29.82 0.3 1 549 127 52 GLU CG C 35.679 0.3 1 550 127 52 GLU N N 115.931 0.1 1 551 128 53 ALA H H 7.8169 0.02 1 552 128 53 ALA HA H 4.0969 0.02 1 553 128 53 ALA HB H 0.8478 0.02 1 554 128 53 ALA C C 176.93 0.3 1 555 128 53 ALA CA C 52.438 0.3 1 556 128 53 ALA CB C 19.742 0.3 1 557 128 53 ALA N N 120.43 0.1 1 558 129 54 ASP H H 8.4722 0.02 1 559 129 54 ASP HA H 4.7521 0.02 1 560 129 54 ASP HB2 H 2.3768 0.02 2 561 129 54 ASP HB3 H 2.8956 0.02 2 562 129 54 ASP C C 175.78 0.3 1 563 129 54 ASP CA C 53.375 0.3 1 564 129 54 ASP CB C 39.899 0.3 1 565 129 54 ASP N N 119.61 0.1 1 566 130 55 ILE H H 7.8988 0.02 1 567 130 55 ILE HA H 4.2334 0.02 1 568 130 55 ILE HB H 1.8034 0.02 1 569 130 55 ILE HG12 H 1.08 0.02 2 570 130 55 ILE HG13 H 1.5304 0.02 2 571 130 55 ILE HG2 H 0.9434 0.02 2 572 130 55 ILE HD1 H 0.8615 0.02 2 573 130 55 ILE CA C 61.891 0.3 1 574 130 55 ILE CB C 38.891 0.3 1 575 130 55 ILE CG1 C 27.641 0.3 2 576 130 55 ILE CG2 C 17.561 0.3 2 577 130 55 ILE CD1 C 13.766 0.3 2 578 130 55 ILE N N 122.68 0.1 1 579 131 56 ASP H H 8.636 0.02 1 580 131 56 ASP HA H 4.7248 0.02 1 581 131 56 ASP HB2 H 2.8136 0.02 2 582 131 56 ASP HB3 H 2.9502 0.02 2 583 131 56 ASP C C 178.02 0.3 1 584 131 56 ASP CA C 53.727 0.3 1 585 131 56 ASP CB C 41.422 0.3 1 586 131 56 ASP N N 123.61 0.1 1 587 132 57 GLY H H 8.363 0.02 1 588 132 57 GLY HA2 H 3.85 0.02 2 589 132 57 GLY HA3 H 3.975 0.02 2 590 132 57 GLY C C 174.85 0.3 1 591 132 57 GLY CA C 46.696 0.3 1 592 132 57 GLY N N 107.93 0.1 1 593 133 58 ASP H H 8.3903 0.02 1 594 133 58 ASP HA H 4.8068 0.02 1 595 133 58 ASP HB2 H 2.7317 0.02 2 596 133 58 ASP HB3 H 2.7317 0.02 2 597 133 58 ASP CA C 53.727 0.3 1 598 133 58 ASP CB C 41.656 0.3 1 599 133 58 ASP N N 119.61 0.1 1 600 134 59 GLY HA2 H 3.66 0.02 2 601 134 59 GLY HA3 H 4.2334 0.02 2 602 134 59 GLY C C 174.41 0.3 1 603 134 59 GLY CA C 45.992 0.3 1 604 135 60 GLN H H 8.4449 0.02 1 605 135 60 GLN HA H 4.8614 0.02 1 606 135 60 GLN HB2 H 1.9424 0.02 2 607 135 60 GLN HB3 H 2.1037 0.02 2 608 135 60 GLN HG2 H 1.942 0.02 2 609 135 60 GLN HG3 H 2.1311 0.02 2 610 135 60 GLN HE21 H 6.4791 0.02 2 611 135 60 GLN HE22 H 7.3254 0.02 2 612 135 60 GLN C C 174.68 0.3 1 613 135 60 GLN CA C 54.664 0.3 1 614 135 60 GLN CB C 30.64 0.3 1 615 135 60 GLN CG C 33.570 0.3 1 616 135 60 GLN N N 120.93 0.1 1 617 135 60 GLN NE2 N 110.68 0.1 1 618 136 61 VAL H H 9.1957 0.02 1 619 136 61 VAL HA H 4.3153 0.02 1 620 136 61 VAL HB H 2.1584 0.02 1 621 136 61 VAL HG1 H 0.673 0.02 2 622 136 61 VAL HG2 H 0.729 0.02 2 623 136 61 VAL C C 174.68 0.3 1 624 136 61 VAL CA C 60.758 0.3 1 625 136 61 VAL CB C 33.922 0.3 1 626 136 61 VAL CG1 C 20.68 0.3 2 627 136 61 VAL CG2 C 20.68 0.3 2 628 136 61 VAL N N 120.18 0.1 1 629 137 62 ASN H H 9.0455 0.02 1 630 137 62 ASN HA H 4.4518 0.02 1 631 137 62 ASN HB2 H 2.5406 0.02 2 632 137 62 ASN HB3 H 2.9775 0.02 2 633 137 62 ASN HD21 H 6.8408 0.02 2 634 137 62 ASN HD22 H 7.1957 0.02 2 635 137 62 ASN C C 176.16 0.3 1 636 137 62 ASN CA C 52.086 0.3 1 637 137 62 ASN CB C 37.555 0.3 1 638 137 62 ASN N N 126.80 0.1 1 639 137 62 ASN ND2 N 111.68 0.1 1 640 138 63 TYR H H 7.3186 0.02 1 641 138 63 TYR HA H 3.9604 0.02 1 642 138 63 TYR HB2 H 2.032 0.02 2 643 138 63 TYR HB3 H 2.1038 0.02 2 644 138 63 TYR HD1 H 6.582 0.02 2 645 138 63 TYR HD2 H 6.582 0.02 2 646 138 63 TYR HE1 H 6.7464 0.02 2 647 138 63 TYR HE2 H 6.7464 0.02 2 648 138 63 TYR C C 176.49 0.3 1 649 138 63 TYR CA C 59.234 0.3 1 650 138 63 TYR CB C 37.086 0.3 1 651 138 63 TYR CD1 C 133.42 0.3 2 652 138 63 TYR CD2 C 133.42 0.3 2 653 138 63 TYR N N 122.36 0.1 1 654 139 64 GLU H H 8.2537 0.02 1 655 139 64 GLU HA H 4.0423 0.02 1 656 139 64 GLU HB2 H 1.8307 0.02 2 657 139 64 GLU HB3 H 1.8307 0.02 2 658 139 64 GLU HG2 H 2.1311 0.02 2 659 139 64 GLU HG3 H 2.1311 0.02 2 660 139 64 GLU C C 178.95 0.3 1 661 139 64 GLU CA C 59.469 0.3 1 662 139 64 GLU CB C 28.414 0.3 1 663 139 64 GLU CG C 35.211 0.3 1 664 139 64 GLU N N 126.30 0.1 1 665 140 65 GLU H H 7.4756 0.02 1 666 140 65 GLU HA H 3.9877 0.02 1 667 140 65 GLU HB2 H 1.858 0.02 2 668 140 65 GLU HB3 H 1.9673 0.02 2 669 140 65 GLU HG2 H 2.2676 0.02 2 670 140 65 GLU HG3 H 2.2676 0.02 2 671 140 65 GLU C C 179.50 0.3 1 672 140 65 GLU CA C 59.117 0.3 1 673 140 65 GLU CB C 29.234 0.3 1 674 140 65 GLU CG C 36.265 0.3 1 675 140 65 GLU N N 117.24 0.1 1 676 141 66 PHE H H 7.2572 0.02 1 677 141 66 PHE HA H 4.588 0.02 1 678 141 66 PHE HB2 H 2.9502 0.02 2 679 141 66 PHE HB3 H 3.1413 0.02 2 680 141 66 PHE HD1 H 7.115 0.02 2 681 141 66 PHE HD2 H 7.115 0.02 2 682 141 66 PHE HE1 H 7.252 0.02 2 683 141 66 PHE HE2 H 7.252 0.02 2 684 141 66 PHE HZ H 7.33 0.02 1 685 141 66 PHE C C 176.93 0.3 1 686 141 66 PHE CA C 59.352 0.3 1 687 141 66 PHE CB C 39.312 0.3 1 688 141 66 PHE CD1 C 130.82 0.3 2 689 141 66 PHE CD2 C 130.82 0.3 2 690 141 66 PHE N N 119.55 0.1 1 691 142 67 VAL H H 8.4722 0.02 1 692 142 67 VAL HA H 3.3051 0.02 1 693 142 67 VAL HB H 2.3768 0.02 1 694 142 67 VAL HG1 H 0.9571 0.02 2 695 142 67 VAL HG2 H 1.1072 0.02 2 696 142 67 VAL C C 179.00 0.3 1 697 142 67 VAL CA C 67.321 0.3 1 698 142 67 VAL CB C 31.516 0.3 1 699 142 67 VAL CG1 C 22.016 0.3 2 700 142 67 VAL CG2 C 23.766 0.3 2 701 142 67 VAL N N 119.61 0.1 1 702 143 68 GLN H H 7.9398 0.02 1 703 143 68 GLN HA H 3.8238 0.02 1 704 143 68 GLN HB2 H 2.064 0.02 2 705 143 68 GLN HB3 H 2.132 0.02 2 706 143 68 GLN HG2 H 2.413 0.02 2 707 143 68 GLN HG3 H 2.486 0.02 2 708 143 68 GLN HE21 H 6.8886 0.02 2 709 143 68 GLN HE22 H 7.735 0.02 2 710 143 68 GLN C C 178.13 0.3 1 711 143 68 GLN CA C 58.766 0.3 1 712 143 68 GLN CB C 28.179 0.3 1 713 143 68 GLN CG C 33.804 0.3 1 714 143 68 GLN N N 118.36 0.1 1 715 143 68 GLN NE2 N 113.30 0.1 1 716 144 69 MET H H 7.7691 0.02 1 717 144 69 MET HA H 4.0969 0.02 1 718 144 69 MET HB2 H 2.132 0.02 2 719 144 69 MET HB3 H 2.269 0.02 2 720 144 69 MET HG2 H 2.291 0.02 2 721 144 69 MET HG3 H 2.5679 0.02 2 722 144 69 MET HE H 2.0545 0.02 1 723 144 69 MET C C 178.24 0.3 1 724 144 69 MET CA C 58.766 0.3 1 725 144 69 MET CB C 32.516 0.3 1 726 144 69 MET CG C 31.344 0.3 1 727 144 69 MET CE C 17.087 0.3 1 728 144 69 MET N N 118.43 0.1 1 729 145 70 MET H H 7.7896 0.02 1 730 145 70 MET HA H 3.7419 0.02 1 731 145 70 MET HB2 H 1.858 0.02 2 732 145 70 MET HB3 H 2.0219 0.02 2 733 145 70 MET HG2 H 1.7 0.02 2 734 145 70 MET HG3 H 2.177 0.02 2 735 145 70 MET HE H 1.8198 0.02 1 736 145 70 MET C C 176.82 0.3 1 737 145 70 MET CA C 58.063 0.3 1 738 145 70 MET CB C 35.211 0.3 1 739 145 70 MET CG C 32.633 0.3 1 740 145 70 MET CE C 17.087 0.3 1 741 145 70 MET N N 113.05 0.1 1 742 146 71 THR H H 7.4688 0.02 1 743 146 71 THR HA H 4.4518 0.02 1 744 146 71 THR HB H 4.375 0.02 1 745 146 71 THR HG2 H 1.189 0.02 2 746 146 71 THR C C 174.19 0.3 1 747 146 71 THR CA C 61.813 0.3 1 748 146 71 THR CB C 70.133 0.3 1 749 146 71 THR CG2 C 21.734 0.3 2 750 146 71 THR N N 107.805 0.1 1 751 147 72 ALA H H 7.4074 0.02 1 752 147 72 ALA HA H 4.3426 0.02 1 753 147 72 ALA HB H 1.5031 0.02 1 754 147 72 ALA C C 177.20 0.3 1 755 147 72 ALA CA C 53.258 0.3 1 756 147 72 ALA CB C 19.274 0.3 1 757 147 72 ALA N N 126.30 0.1 1 758 148 73 LYS H H 8.1241 0.02 1 759 148 73 LYS HA H 4.1515 0.02 1 760 148 73 LYS HB2 H 1.762 0.02 2 761 148 73 LYS HB3 H 1.8171 0.02 2 762 148 73 LYS HG2 H 1.476 0.02 2 763 148 73 LYS HG3 H 1.476 0.02 2 764 148 73 LYS HD2 H 1.708 0.02 2 765 148 73 LYS HD3 H 1.708 0.02 2 766 148 73 LYS HE2 H 3.046 0.02 2 767 148 73 LYS HE3 H 3.046 0.02 2 768 148 73 LYS C C 181.74 0.3 1 769 148 73 LYS CA C 57.947 0.3 1 770 148 73 LYS CB C 33.687 0.3 1 771 148 73 LYS CG C 25.015 0.3 1 772 148 73 LYS CD C 29.140 0.3 1 773 148 73 LYS CE C 42.390 0.3 1 774 148 73 LYS N N 126.36 0.1 1 stop_ save_ save_Assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D C(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D CCH-TOCSY' stop_ loop_ _Sample_label $sample_2 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_2 _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 27 27 GLN H H 8.439 0.02 1 2 27 27 GLN HA H 4.2659 0.02 1 3 27 27 GLN HB2 H 1.986 0.02 2 4 27 27 GLN HB3 H 2.09 0.02 2 5 27 27 GLN HG2 H 2.3253 0.02 2 6 27 27 GLN HG3 H 2.384 0.02 2 7 27 27 GLN C C 175.56 0.3 1 8 27 27 GLN CA C 55.95 0.3 1 9 27 27 GLN CB C 29.47 0.3 1 10 27 27 GLN CG C 33.69 0.3 1 11 27 27 GLN N N 124.23 0.1 1 12 28 28 GLU H H 8.398 0.02 1 13 28 28 GLU HA H 4.172 0.02 1 14 28 28 GLU HB2 H 1.8574 0.02 2 15 28 28 GLU HB3 H 1.8574 0.02 2 16 28 28 GLU HG2 H 2.185 0.02 2 17 28 28 GLU HG3 H 2.185 0.02 2 18 28 28 GLU C C 175.78 0.3 1 19 28 28 GLU CA C 56.94 0.3 1 20 28 28 GLU CB C 30.52 0.3 1 21 28 28 GLU CG C 36.266 0.3 1 22 28 28 GLU N N 122.92 0.1 1 23 29 29 GLU H H 8.159 0.02 1 24 29 29 GLU HA H 4.172 0.02 1 25 29 29 GLU HB2 H 1.787 0.02 2 26 29 29 GLU HB3 H 1.787 0.02 2 27 29 29 GLU HG2 H 2.021 0.02 2 28 29 29 GLU HG3 H 2.115 0.02 2 29 29 29 GLU C C 175.67 0.3 1 30 29 29 GLU CA C 56.31 0.3 1 31 29 29 GLU CB C 30.64 0.3 1 32 29 29 GLU CG C 36.03 0.3 1 33 29 29 GLU N N 121.37 0.1 1 34 30 30 PHE H H 8.188 0.02 1 35 30 30 PHE HA H 4.7802 0.02 1 36 30 30 PHE HB2 H 2.8163 0.02 2 37 30 30 PHE HB3 H 3.2138 0.02 2 38 30 30 PHE HD1 H 7.013 0.02 2 39 30 30 PHE HD2 H 7.013 0.02 2 40 30 30 PHE HE1 H 7.03 0.02 2 41 30 30 PHE HE2 H 7.03 0.02 2 42 30 30 PHE HZ H 7.049 0.02 1 43 30 30 PHE CA C 56.77 0.3 1 44 30 30 PHE CB C 40.38 0.3 1 45 30 30 PHE CD1 C 131.55 0.3 2 46 30 30 PHE CD2 C 131.55 0.3 2 47 30 30 PHE CE1 C 130.896 0.3 2 48 30 30 PHE CE2 C 130.896 0.3 2 49 30 30 PHE N N 120.2 0.1 1 50 31 31 ASP H H 8.989 0.02 1 51 31 31 ASP HA H 4.733 0.02 1 52 31 31 ASP HB2 H 2.653 0.02 2 53 31 31 ASP HB3 H 2.793 0.02 2 54 31 31 ASP C C 175.61 0.3 1 55 31 31 ASP CA C 54.31 0.3 1 56 31 31 ASP CB C 40.83 0.3 1 57 31 31 ASP N N 123.06 0.1 1 58 32 32 ILE H H 7.773 0.02 1 59 32 32 ILE HA H 4.172 0.02 1 60 32 32 ILE HB H 1.7876 0.02 1 61 32 32 ILE HG12 H 1.478 0.02 2 62 32 32 ILE HG13 H 1.203 0.02 2 63 32 32 ILE HG2 H 0.8758 0.02 2 64 32 32 ILE HD1 H 0.829 0.02 2 65 32 32 ILE C C 174.58 0.3 1 66 32 32 ILE CA C 60.17 0.3 1 67 32 32 ILE CB C 40.25 0.3 1 68 32 32 ILE CG1 C 28.18 0.3 2 69 32 32 ILE CG2 C 18.22 0.3 2 70 32 32 ILE CD1 C 14.14 0.3 2 71 32 32 ILE N N 120.62 0.1 1 72 33 33 ASP H H 8.62 0.02 1 73 33 33 ASP HA H 4.733 0.02 1 74 33 33 ASP HB2 H 2.6059 0.02 2 75 33 33 ASP HB3 H 2.9332 0.02 2 76 33 33 ASP C C 177.31 0.3 1 77 33 33 ASP CA C 53.25 0.3 1 78 33 33 ASP CB C 40.25 0.3 1 79 33 33 ASP N N 124.89 0.1 1 80 34 34 MET H H 8.796 0.02 1 81 34 34 MET HA H 4.406 0.02 1 82 34 34 MET HB2 H 2.115 0.02 2 83 34 34 MET HB3 H 2.115 0.02 2 84 34 34 MET HG2 H 2.138 0.02 2 85 34 34 MET HG3 H 2.138 0.02 2 86 34 34 MET HE H 1.858 0.02 1 87 34 34 MET C C 176.77 0.3 1 88 34 34 MET CA C 56.42 0.3 1 89 34 34 MET CB C 31.46 0.3 1 90 34 34 MET CG C 31.51 0.3 1 91 34 34 MET CE C 17.06 0.3 1 92 34 34 MET N N 126.1 0.1 1 93 35 35 ASP H H 8.379 0.02 1 94 35 35 ASP HA H 4.7569 0.02 1 95 35 35 ASP HB2 H 2.6293 0.02 2 96 35 35 ASP HB3 H 2.8163 0.02 2 97 35 35 ASP C C 176 0.3 1 98 35 35 ASP CA C 54.31 0.3 1 99 35 35 ASP CB C 41.89 0.3 1 100 35 35 ASP N N 117.51 0.1 1 101 36 36 ALA H H 7.136 0.02 1 102 36 36 ALA HA H 4.64 0.02 1 103 36 36 ALA HB H 1.577 0.02 1 104 36 36 ALA CA C 50.68 0.3 1 105 36 36 ALA CB C 17.75 0.3 1 106 36 36 ALA N N 124.93 0.1 1 107 37 37 PRO HA H 4.429 0.02 1 108 37 37 PRO HB2 H 1.951 0.02 2 109 37 37 PRO HB3 H 2.419 0.02 2 110 37 37 PRO HG2 H 2.15 0.02 2 111 37 37 PRO HG3 H 2.15 0.02 2 112 37 37 PRO HD2 H 3.985 0.02 2 113 37 37 PRO HD3 H 4.007 0.02 2 114 37 37 PRO C C 179.06 0.3 1 115 37 37 PRO CA C 65.09 0.3 1 116 37 37 PRO CB C 31.93 0.3 1 117 37 37 PRO CG C 27.71 0.3 1 118 37 37 PRO CD C 50.79 0.3 1 119 38 38 GLU H H 9.415 0.02 1 120 38 38 GLU HA H 3.985 0.02 1 121 38 38 GLU HB2 H 1.935 0.02 2 122 38 38 GLU HB3 H 2.013 0.02 2 123 38 38 GLU HG2 H 2.371 0.02 2 124 38 38 GLU HG3 H 2.317 0.02 2 125 38 38 GLU C C 178.63 0.3 1 126 38 38 GLU CA C 59.94 0.3 1 127 38 38 GLU CB C 28.77 0.3 1 128 38 38 GLU CG C 36.5 0.3 1 129 38 38 GLU N N 116.77 0.1 1 130 39 39 THR H H 7.51 0.02 1 131 39 39 THR HA H 3.7515 0.02 1 132 39 39 THR HB H 4.336 0.02 1 133 39 39 THR HG2 H 1.2031 0.02 2 134 39 39 THR C C 175.45 0.3 1 135 39 39 THR CA C 65.56 0.3 1 136 39 39 THR CB C 68.14 0.3 1 137 39 39 THR CG2 C 24.19 0.3 2 138 39 39 THR N N 116.21 0.1 1 139 40 40 GLU H H 7.16 0.02 1 140 40 40 GLU HA H 3.892 0.02 1 141 40 40 GLU HB2 H 2.115 0.02 2 142 40 40 GLU HB3 H 2.302 0.02 2 143 40 40 GLU HG2 H 2.115 0.02 2 144 40 40 GLU HG3 H 2.27 0.02 2 145 40 40 GLU C C 177.31 0.3 1 146 40 40 GLU CA C 60.29 0.3 1 147 40 40 GLU CB C 29.17 0.3 1 148 40 40 GLU CG C 36.27 0.3 1 149 40 40 GLU N N 121.84 0.1 1 150 41 41 ARG H H 8.059 0.02 1 151 41 41 ARG HA H 3.939 0.02 1 152 41 41 ARG HB2 H 1.834 0.02 2 153 41 41 ARG HB3 H 1.834 0.02 2 154 41 41 ARG HG2 H 1.636 0.02 2 155 41 41 ARG HG3 H 1.77 0.02 2 156 41 41 ARG HD2 H 3.214 0.02 2 157 41 41 ARG HD3 H 3.214 0.02 2 158 41 41 ARG C C 179.28 0.3 1 159 41 41 ARG CA C 59.59 0.3 1 160 41 41 ARG CB C 30.29 0.3 1 161 41 41 ARG CG C 27.39 0.3 1 162 41 41 ARG CD C 43.53 0.3 1 163 41 41 ARG N N 117.01 0.1 1 164 42 42 ALA H H 7.703 0.02 1 165 42 42 ALA HA H 4.102 0.02 1 166 42 42 ALA HB H 1.484 0.02 1 167 42 42 ALA C C 178.84 0.3 1 168 42 42 ALA CA C 54.9 0.3 1 169 42 42 ALA CB C 19.04 0.3 1 170 42 42 ALA N N 122.4 0.1 1 171 43 43 ALA H H 8.018 0.02 1 172 43 43 ALA HA H 3.658 0.02 1 173 43 43 ALA HB H 1.297 0.02 1 174 43 43 ALA C C 178.74 0.3 1 175 43 43 ALA CA C 55.95 0.3 1 176 43 43 ALA CB C 17.87 0.3 1 177 43 43 ALA N N 118.98 0.1 1 178 44 44 VAL H H 8.258 0.02 1 179 44 44 VAL HA H 4.195 0.02 1 180 44 44 VAL HB H 2.068 0.02 1 181 44 44 VAL HG1 H 0.9693 0.02 2 182 44 44 VAL HG2 H 1.156 0.02 2 183 44 44 VAL C C 179.28 0.3 1 184 44 44 VAL CA C 65.68 0.3 1 185 44 44 VAL CB C 32.016 0.3 1 186 44 44 VAL CG1 C 21.27 0.3 2 187 44 44 VAL CG2 C 23.89 0.3 2 188 44 44 VAL N N 116.73 0.1 1 189 45 45 ALA H H 7.89 0.02 1 190 45 45 ALA HA H 4.126 0.02 1 191 45 45 ALA HB H 1.413 0.02 1 192 45 45 ALA C C 180.59 0.3 1 193 45 45 ALA CA C 55.48 0.3 1 194 45 45 ALA CB C 17.75 0.3 1 195 45 45 ALA N N 123.95 0.1 1 196 46 46 ILE H H 7.656 0.02 1 197 46 46 ILE HA H 3.354 0.02 1 198 46 46 ILE HB H 1.554 0.02 1 199 46 46 ILE HG12 H 0.1044 0.02 2 200 46 46 ILE HG13 H 0.1044 0.02 2 201 46 46 ILE HG2 H 0.6653 0.02 2 202 46 46 ILE HD1 H -0.1296 0.02 2 203 46 46 ILE C C 177.86 0.3 1 204 46 46 ILE CA C 65.91 0.3 1 205 46 46 ILE CB C 38.96 0.3 1 206 46 46 ILE CG1 C 29.52 0.3 2 207 46 46 ILE CG2 C 18.39 0.3 2 208 46 46 ILE CD1 C 12.89 0.3 2 209 46 46 ILE N N 118.32 0.1 1 210 47 47 GLN H H 8.989 0.02 1 211 47 47 GLN HA H 3.775 0.02 1 212 47 47 GLN HB2 H 1.928 0.02 2 213 47 47 GLN HB3 H 2.606 0.02 2 214 47 47 GLN HG2 H 2.254 0.02 2 215 47 47 GLN HG3 H 2.618 0.02 2 216 47 47 GLN HE21 H 6.317 0.02 2 217 47 47 GLN HE22 H 7.72 0.02 2 218 47 47 GLN C C 178.63 0.3 1 219 47 47 GLN CA C 59.94 0.3 1 220 47 47 GLN CB C 27.48 0.3 1 221 47 47 GLN CG C 34.98 0.3 1 222 47 47 GLN N N 119.59 0.1 1 223 47 47 GLN NE2 N 106.31 0.1 1 224 48 48 SER H H 8.772 0.02 1 225 48 48 SER HA H 4.289 0.02 1 226 48 48 SER HB2 H 4 0.02 2 227 48 48 SER HB3 H 4.032 0.02 2 228 48 48 SER C C 177.86 0.3 1 229 48 48 SER CA C 61.7 0.3 1 230 48 48 SER CB C 62.46 0.3 1 231 48 48 SER N N 112.79 0.1 1 232 49 49 GLN H H 7.819 0.02 1 233 49 49 GLN HA H 4.126 0.02 1 234 49 49 GLN HB2 H 2.11 0.02 2 235 49 49 GLN HB3 H 2.29 0.02 2 236 49 49 GLN HG2 H 2.359 0.02 2 237 49 49 GLN HG3 H 2.489 0.02 2 238 49 49 GLN HE21 H 7.25 0.02 2 239 49 49 GLN HE22 H 7.25 0.02 2 240 49 49 GLN C C 178.19 0.3 1 241 49 49 GLN CA C 58.29 0.3 1 242 49 49 GLN CB C 27.71 0.3 1 243 49 49 GLN CG C 33.57 0.3 1 244 49 49 GLN N N 121.79 0.1 1 245 49 49 GLN NE2 N 112.10 0.1 1 246 50 50 PHE H H 9.146 0.02 1 247 50 50 PHE HA H 4.523 0.02 1 248 50 50 PHE HB2 H 3.19 0.02 2 249 50 50 PHE HB3 H 3.24 0.02 2 250 50 50 PHE HD1 H 7.246 0.02 2 251 50 50 PHE HD2 H 7.246 0.02 2 252 50 50 PHE HE1 H 7.327 0.02 2 253 50 50 PHE HE2 H 7.327 0.02 2 254 50 50 PHE HZ H 7.293 0.02 1 255 50 50 PHE C C 177.31 0.3 1 256 50 50 PHE CA C 62.17 0.3 1 257 50 50 PHE CB C 38.96 0.3 1 258 50 50 PHE N N 121.79 0.1 1 259 51 51 ARG H H 8.509 0.02 1 260 51 51 ARG HA H 3.892 0.02 1 261 51 51 ARG HB2 H 1.7527 0.02 2 262 51 51 ARG HB3 H 1.96 0.02 2 263 51 51 ARG HG2 H 1.747 0.02 2 264 51 51 ARG HG3 H 1.747 0.02 2 265 51 51 ARG HD2 H 3.14 0.02 2 266 51 51 ARG HD3 H 3.14 0.02 2 267 51 51 ARG C C 178.63 0.3 1 268 51 51 ARG CA C 60.41 0.3 1 269 51 51 ARG CB C 29.59 0.3 1 270 51 51 ARG N N 118.56 0.1 1 271 52 52 LYS H H 7.761 0.02 1 272 52 52 LYS HA H 4.03 0.02 1 273 52 52 LYS HB2 H 1.648 0.02 2 274 52 52 LYS HB3 H 1.963 0.02 2 275 52 52 LYS C C 179.72 0.3 1 276 52 52 LYS CA C 58.65 0.3 1 277 52 52 LYS CB C 32.28 0.3 1 278 52 52 LYS N N 120.53 0.1 1 279 53 53 PHE H H 7.761 0.02 1 280 53 53 PHE HA H 4.406 0.02 1 281 53 53 PHE HB2 H 3.43 0.02 2 282 53 53 PHE HB3 H 3.47 0.02 2 283 53 53 PHE HD1 H 7.267 0.02 2 284 53 53 PHE HD2 H 7.267 0.02 2 285 53 53 PHE HE1 H 7.267 0.02 2 286 53 53 PHE HE2 H 7.267 0.02 2 287 53 53 PHE HZ H 7.267 0.02 1 288 53 53 PHE C C 177.2 0.3 1 289 53 53 PHE CA C 60.29 0.3 1 290 53 53 PHE CB C 39.08 0.3 1 291 53 53 PHE N N 120.53 0.1 1 292 54 54 GLN H H 8.463 0.02 1 293 54 54 GLN HA H 3.471 0.02 1 294 54 54 GLN HB2 H 1.834 0.02 2 295 54 54 GLN HB3 H 1.95 0.02 2 296 54 54 GLN HG2 H 1.671 0.02 2 297 54 54 GLN HG3 H 1.811 0.02 2 298 54 54 GLN HE21 H 7.15 0.02 2 299 54 54 GLN HE22 H 7.62 0.02 2 300 54 54 GLN C C 178.84 0.3 1 301 54 54 GLN CA C 58.53 0.3 1 302 54 54 GLN CB C 29.47 0.3 1 303 54 54 GLN CG C 34.51 0.3 1 304 54 54 GLN N N 118.28 0.1 1 305 54 54 GLN NE2 N 113.32 0.1 1 306 55 55 LYS H H 7.598 0.02 1 307 55 55 LYS HA H 4.032 0.02 1 308 55 55 LYS HB2 H 1.881 0.02 2 309 55 55 LYS HB3 H 1.881 0.02 2 310 55 55 LYS HG2 H 1.425 0.02 2 311 55 55 LYS HG3 H 1.554 0.02 2 312 55 55 LYS HD2 H 1.659 0.02 2 313 55 55 LYS HD3 H 1.659 0.02 2 314 55 55 LYS HE2 H 2.968 0.02 2 315 55 55 LYS HE3 H 2.968 0.02 2 316 55 55 LYS C C 178.63 0.3 1 317 55 55 LYS CA C 58.65 0.3 1 318 55 55 LYS CB C 32.28 0.3 1 319 55 55 LYS CG C 25.01 0.3 1 320 55 55 LYS CD C 29.39 0.3 1 321 55 55 LYS CE C 42.14 0.3 1 322 55 55 LYS N N 118.98 0.1 1 323 56 56 LYS H H 7.76 0.02 1 324 56 56 LYS HA H 4.032 0.02 1 325 56 56 LYS HB2 H 1.881 0.02 2 326 56 56 LYS HB3 H 1.881 0.02 2 327 56 56 LYS C C 178.84 0.3 1 328 56 56 LYS CA C 58.41 0.3 1 329 56 56 LYS CB C 32.28 0.3 1 330 56 56 LYS N N 120.53 0.1 1 331 57 57 LYS H H 7.855 0.02 1 332 57 57 LYS HA H 3.985 0.02 1 333 57 57 LYS HB2 H 1.508 0.02 2 334 57 57 LYS HB3 H 1.578 0.02 2 335 57 57 LYS HG2 H 1.18 0.02 2 336 57 57 LYS HG3 H 1.18 0.02 2 337 57 57 LYS HD2 H 1.425 0.02 2 338 57 57 LYS HD3 H 1.425 0.02 2 339 57 57 LYS HE2 H 2.781 0.02 2 340 57 57 LYS HE3 H 2.781 0.02 2 341 57 57 LYS C C 175.45 0.3 1 342 57 57 LYS CA C 57.94 0.3 1 343 57 57 LYS CB C 32.28 0.3 1 344 57 57 LYS CG C 24.54 0.3 1 345 57 57 LYS CD C 29.14 0.3 1 346 57 57 LYS CE C 42.016 0.3 1 347 57 57 LYS N N 119.73 0.1 1 348 58 58 ALA H H 7.703 0.02 1 349 58 58 ALA HA H 4.219 0.02 1 350 58 58 ALA HB H 1.414 0.02 1 351 58 58 ALA C C 178.73 0.3 1 352 58 58 ALA CA C 53.26 0.3 1 353 58 58 ALA CB C 18.8 0.3 1 354 58 58 ALA N N 121.79 0.1 1 355 59 59 GLY H H 7.936 0.02 1 356 59 59 GLY HA2 H 3.985 0.02 2 357 59 59 GLY HA3 H 3.985 0.02 2 358 59 59 GLY C C 174.47 0.3 1 359 59 59 GLY CA C 45.52 0.3 1 360 59 59 GLY N N 106.56 0.1 1 361 60 60 SER H H 8.048 0.02 1 362 60 60 SER HA H 4.476 0.02 1 363 60 60 SER HB2 H 3.892 0.02 2 364 60 60 SER HB3 H 3.892 0.02 2 365 60 60 SER C C 174.57 0.3 1 366 60 60 SER CA C 58.53 0.3 1 367 60 60 SER CB C 63.93 0.3 1 368 60 60 SER N N 115.32 0.1 1 369 61 61 GLN H H 8.404 0.02 1 370 61 61 GLN HA H 4.429 0.02 1 371 61 61 GLN HB2 H 1.998 0.02 2 372 61 61 GLN HB3 H 2.208 0.02 2 373 61 61 GLN HG2 H 2.395 0.02 2 374 61 61 GLN HG3 H 2.395 0.02 2 375 61 61 GLN C C 175.23 0.3 1 376 61 61 GLN CA C 55.95 0.3 1 377 61 61 GLN CB C 29.58 0.3 1 378 62 62 SER H H 8.007 0.02 1 379 62 62 SER HA H 4.265 0.02 1 380 62 62 SER HB2 H 3.845 0.02 2 381 62 62 SER HB3 H 3.845 0.02 2 382 62 62 SER CA C 60.17 0.3 1 383 62 62 SER CB C 64.86 0.3 1 384 62 62 SER N N 122.73 0.1 1 stop_ save_