data_6605 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; E. Coli Ada in a complex with DNA ; _BMRB_accession_number 6605 _BMRB_flat_file_name bmr6605.str _Entry_type original _Submission_date 2005-04-22 _Accession_date 2005-04-25 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; E. Coli Methyl-Phosphotriester Repair Protein Ada in a Complex with DNA N-Terminal Domain NMR Structure ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 He Chuan . . 2 Hus Jean-Christophe . . 3 Sun 'Li Jing' . . 4 Zhou Pei . . 5 Norman Derek P.G. . 6 Doetsch Volker . . 7 Gross John D. . 8 Lane William S. . 9 Wagner Gerhard . . 10 Verdine Gregory L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 693 "13C chemical shifts" 438 "15N chemical shifts" 142 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-14 update BMRB 'update DNA residue label to two-letter code' 2005-10-28 original author 'original release' stop_ _Original_release_date 2005-04-25 save_ ############################# # Citation for this entry # ############################# save_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Methylation-Dependent Electrostatic Switch Controls DNA Repair and Transcriptional Activation by E. coli Ada ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16209950 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 He Chuan . . 2 Hus Jean-Christophe . . 3 Sun 'Li Jing' . . 4 Zhou Pei . . 5 Norman Derek P.G. . 6 Dotsch Volker . . 7 Wei Hua . . 8 Gross John D. . 9 Lane William S. . 10 Wagner Gerhard . . 11 Verdine Gregory L. . stop_ _Journal_abbreviation 'Mol Cell' _Journal_volume 20 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 117 _Page_last 129 _Year 2005 _Details . loop_ _Keyword 'Adaptive response' 'DNA repair' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NMR ensemble Ada Protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Ada $Ada_protein Ada $DNA_strand1 Ada $DNA_strand2 Ada $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state 'protein-DNA complex' _System_paramagnetic no _System_thiol_state 'free and other bound' loop_ _Biological_function 'E Coli Methyl Phosphotriester DNA repair protein' stop_ _Database_query_date . _Details ; 20 structures first is the closest to the mean ; save_ ######################## # Monomeric polymers # ######################## save_Ada_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ada _Molecular_mass . _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 139 _Mol_residue_sequence ; MKKATCLTDDQRWQSVLARD PNADGEFVFAVRTTGIFXRP SCRARHALRENVSFYANASE ALAAGFRPCKRCQPDKANPR QHRLDKITHACRLLEQETPV TLEALADQVAMSPFHLHRLF KATTGMTPKAWQQAWRARR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 LYS 4 ALA 5 THR 6 CYS 7 LEU 8 THR 9 ASP 10 ASP 11 GLN 12 ARG 13 TRP 14 GLN 15 SER 16 VAL 17 LEU 18 ALA 19 ARG 20 ASP 21 PRO 22 ASN 23 ALA 24 ASP 25 GLY 26 GLU 27 PHE 28 VAL 29 PHE 30 ALA 31 VAL 32 ARG 33 THR 34 THR 35 GLY 36 ILE 37 PHE 38 SMC 39 ARG 40 PRO 41 SER 42 CYS 43 ARG 44 ALA 45 ARG 46 HIS 47 ALA 48 LEU 49 ARG 50 GLU 51 ASN 52 VAL 53 SER 54 PHE 55 TYR 56 ALA 57 ASN 58 ALA 59 SER 60 GLU 61 ALA 62 LEU 63 ALA 64 ALA 65 GLY 66 PHE 67 ARG 68 PRO 69 CYS 70 LYS 71 ARG 72 CYS 73 GLN 74 PRO 75 ASP 76 LYS 77 ALA 78 ASN 79 PRO 80 ARG 81 GLN 82 HIS 83 ARG 84 LEU 85 ASP 86 LYS 87 ILE 88 THR 89 HIS 90 ALA 91 CYS 92 ARG 93 LEU 94 LEU 95 GLU 96 GLN 97 GLU 98 THR 99 PRO 100 VAL 101 THR 102 LEU 103 GLU 104 ALA 105 LEU 106 ALA 107 ASP 108 GLN 109 VAL 110 ALA 111 MET 112 SER 113 PRO 114 PHE 115 HIS 116 LEU 117 HIS 118 ARG 119 LEU 120 PHE 121 LYS 122 ALA 123 THR 124 THR 125 GLY 126 MET 127 THR 128 PRO 129 LYS 130 ALA 131 TRP 132 GLN 133 GLN 134 ALA 135 TRP 136 ARG 137 ALA 138 ARG 139 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_strand1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common Ada _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 18 _Mol_residue_sequence ; TCTTGCGCTTTAATTTGC ; loop_ _Residue_seq_code _Residue_label 1 DT 2 DC 3 DT 4 DT 5 DG 6 DC 7 DG 8 DC 9 DT 10 DT 11 DT 12 DA 13 DA 14 DT 15 DT 16 DT 17 DG 18 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_strand2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common Ada _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 18 _Mol_residue_sequence ; GCAAATTAAAGCGCAAGA ; loop_ _Residue_seq_code _Residue_label 1 DG 2 DC 3 DA 4 DA 5 DA 6 DT 7 DT 8 DA 9 DA 10 DA 11 DG 12 DC 13 DG 14 DC 15 DA 16 DA 17 DG 18 DA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_SMC _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common S-METHYLCYSTEINE _BMRB_code SMC _PDB_code SMC _Standard_residue_derivative . _Molecular_mass 135.185 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? SG SG S . 0 . ? CS CS C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HCS1 HCS1 H . 0 . ? HCS2 HCS2 H . 0 . ? HCS3 HCS3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB SG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING SG CS ? ? SING CS HCS1 ? ? SING CS HCS2 ? ? SING CS HCS3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 8 10:36:42 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Ada_protein 'E. coli' 562 Bacteria . . . $DNA_strand1 . . . . . . $DNA_strand2 . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Ada_protein 'recombinant technology' 'E Coli' . . . pET-30a $DNA_strand1 'chemical synthesis' . . . . pET-30a $DNA_strand2 'chemical synthesis' . . . . pET-30a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '25 mM sodium phosphate; 50 mM NaCl; 5 mM 2H DTT; pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ada_protein 0.5 mM '{U-13C; U-15N; U-70% 2H]' $DNA_strand1 0.5 mM . $DNA_strand2 0.5 mM . 'sodium phosphate' 25 mM . NaCl 50 mM . DTT 5 mM . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name DYANA _Version 1.5 _Details . save_ save_software_2 _Saveframe_category software _Name X-PLOR _Version 3.815 _Details . save_ save_software_3 _Saveframe_category software _Name NMRPipe _Version 2001 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $sample_1 save_ save_1H13C_HSQC_10%_13C_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C_HSQC 10% 13C' _Sample_label $sample_1 save_ save_3D_TROSY-HNCA_2H,_13C,_15N_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCA 2H, 13C, 15N' _Sample_label $sample_1 save_ save_3D_TROSY-HN(CO)CA_2H,_13C,_15N_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HN(CO)CA 2H, 13C, 15N' _Sample_label $sample_1 save_ save_3D_TROSY-HN(CA)CB_2H,_13C,_15N_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HN(CA)CB 2H, 13C, 15N' _Sample_label $sample_1 save_ save_3D_TROSY-HN(COCA)CB_2H,_13C,_15N_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HN(COCA)CB 2H, 13C, 15N' _Sample_label $sample_1 save_ save_3D_TROSY-HN(CA)CO_2H,_13C,_15N_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HN(CA)CO 2H, 13C, 15N' _Sample_label $sample_1 save_ save_3D_TROSY-HNCO_2H,_13C,_15N_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCO 2H, 13C, 15N' _Sample_label $sample_1 save_ save_3D_H(CC-CO)NH-TOCSY_70%_2H,_15N,_13C_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CC-CO)NH-TOCSY 70% 2H, 15N, 13C' _Sample_label $sample_1 save_ save_3D_(H)C(C-CO)NH-TOCSY_70%_2H,_15N,_13C_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)C(C-CO)NH-TOCSY 70% 2H, 15N, 13C' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_13C_13C_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY 13C 13C' _Sample_label $sample_1 save_ save_3D_15N-NOESY-HSQC_mix=60ms_15N_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-NOESY-HSQC mix=60ms 15N' _Sample_label $sample_1 save_ save_3D_13C-NOESY-HSQC_mix=100ms_13C_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-NOESY-HSQC mix=100ms 13C' _Sample_label $sample_1 save_ save_3D_13C-NOESY-HSQC_mix=200ms_2H;_13C_Methyl_group_of_V,I,L;_1H_of_F,Y_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-NOESY-HSQC mix=200ms 2H; 13C Methyl group of V,I,L; 1H of F,Y' _Sample_label $sample_1 save_ save_2D_NOESY_mix=100ms_D2O_unlabeled_DNA,_2H,_15N_protein_with_only_I_delta1,_L_delta1,2_and_V_gamma1,2_13C_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY mix=100ms D2O unlabeled DNA, 2H, 15N protein with only I delta1, L delta1,2 and V gamma1,2 13C' _Sample_label $sample_1 save_ save_3D_15N-NOESY-HSQC_mix=200ms_2H,_15N_protein_sample_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-NOESY-HSQC mix=200ms 2H, 15N protein sample' _Sample_label $sample_1 save_ save_3D_13C-NOESY-HSQC_mix=100ms_D2O_13C_C5A_labeled_Thymine_Top_or_Bottom_Strand_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-NOESY-HSQC mix=100ms D2O 13C C5A labeled Thymine Top or Bottom Strand' _Sample_label $sample_1 save_ save_3D_13C-NOESY-HSQC_mix=100ms_in_H2O_13C_Methyl_group_of_Cys38_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-NOESY-HSQC mix=100ms in H2O 13C Methyl group of Cys38' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.05 pH pressure 1 0.1 atm temperature 303 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 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_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Ada _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 LYS HA H 4.14 0.01 . 2 2 2 LYS C C 174.90 0.01 . 3 2 2 LYS CA C 55.78 0.01 . 4 2 2 LYS CB C 32.33 0.03 . 5 2 2 LYS CG C 23.93 0.01 . 6 2 2 LYS CD C 27.84 0.01 . 7 2 2 LYS CE C 41.26 0.01 . 8 3 3 LYS H H 8.33 0.03 . 9 3 3 LYS HA H 4.19 0.05 . 10 3 3 LYS HG2 H 1.25 0.01 . 11 3 3 LYS HG3 H 1.02 0.01 . 12 3 3 LYS C C 175.02 0.01 . 13 3 3 LYS CA C 55.79 0.01 . 14 3 3 LYS CB C 32.18 0.18 . 15 3 3 LYS CG C 23.93 0.01 . 16 3 3 LYS CD C 28.40 0.01 . 17 3 3 LYS CE C 41.26 0.01 . 18 3 3 LYS N N 124.10 0.18 . 19 4 4 ALA H H 8.24 0.01 . 20 4 4 ALA HA H 4.17 0.01 . 21 4 4 ALA C C 176.41 0.01 . 22 4 4 ALA CA C 52.03 0.01 . 23 4 4 ALA CB C 18.08 0.35 . 24 4 4 ALA N N 126.28 0.22 . 25 5 5 THR H H 8.33 0.03 . 26 5 5 THR HA H 4.25 0.07 . 27 5 5 THR HB H 4.13 0.04 . 28 5 5 THR C C 175.07 0.01 . 29 5 5 THR CA C 61.63 0.01 . 30 5 5 THR CB C 69.85 0.01 . 31 5 5 THR CG2 C 20.86 0.23 . 32 5 5 THR N N 114.44 0.22 . 33 6 6 CYS H H 8.64 0.01 . 34 6 6 CYS HA H 4.37 0.03 . 35 6 6 CYS HB2 H 2.50 0.05 . 36 6 6 CYS HB3 H 2.76 0.10 . 37 6 6 CYS C C 172.98 0.01 . 38 6 6 CYS CA C 57.88 0.01 . 39 6 6 CYS CB C 27.61 0.30 . 40 6 6 CYS N N 122.44 0.16 . 41 7 7 LEU H H 8.21 0.02 . 42 7 7 LEU HA H 4.29 0.04 . 43 7 7 LEU HB2 H 1.34 0.01 . 44 7 7 LEU HB3 H 1.45 0.03 . 45 7 7 LEU HG H 1.17 0.22 . 46 7 7 LEU C C 176.46 0.01 . 47 7 7 LEU CA C 55.07 0.01 . 48 7 7 LEU CB C 42.41 0.06 . 49 7 7 LEU CD1 C 24.48 0.01 . 50 7 7 LEU CD2 C 22.25 0.01 . 51 7 7 LEU N N 123.59 0.21 . 52 8 8 THR H H 7.73 0.03 . 53 8 8 THR HA H 4.33 0.03 . 54 8 8 THR HB H 4.49 0.01 . 55 8 8 THR C C 174.56 0.01 . 56 8 8 THR CA C 63.53 0.01 . 57 8 8 THR CB C 71.48 0.01 . 58 8 8 THR CG2 C 20.57 0.01 . 59 8 8 THR N N 110.16 0.28 . 60 9 9 ASP H H 8.71 0.26 . 61 9 9 ASP HA H 3.64 0.03 . 62 9 9 ASP C C 176.64 0.01 . 63 9 9 ASP CA C 56.74 0.01 . 64 9 9 ASP CB C 38.82 0.28 . 65 9 9 ASP N N 122.66 1.08 . 66 10 10 ASP H H 8.00 0.08 . 67 10 10 ASP HA H 4.35 0.04 . 68 10 10 ASP HB2 H 2.39 0.01 . 69 10 10 ASP HB3 H 2.51 0.01 . 70 10 10 ASP C C 177.95 0.01 . 71 10 10 ASP CA C 57.18 0.01 . 72 10 10 ASP CB C 39.65 0.10 . 73 10 10 ASP N N 118.97 0.40 . 74 11 11 GLN H H 7.45 0.01 . 75 11 11 GLN HA H 3.83 0.01 . 76 11 11 GLN HB2 H 2.11 0.22 . 77 11 11 GLN HB3 H 1.97 0.04 . 78 11 11 GLN HE21 H 7.26 0.01 . 79 11 11 GLN HE22 H 6.54 0.01 . 80 11 11 GLN C C 178.38 0.01 . 81 11 11 GLN CA C 58.35 0.01 . 82 11 11 GLN CB C 27.55 0.01 . 83 11 11 GLN CG C 33.43 0.01 . 84 11 11 GLN N N 119.87 0.23 . 85 11 11 GLN NE2 N 110.54 0.01 . 86 12 12 ARG H H 7.85 0.01 . 87 12 12 ARG HA H 3.39 0.02 . 88 12 12 ARG HB2 H 0.33 0.10 . 89 12 12 ARG HB3 H -0.43 0.10 . 90 12 12 ARG HG2 H 0.70 0.48 . 91 12 12 ARG HG3 H 0.23 0.48 . 92 12 12 ARG HE H 6.28 0.01 . 93 12 12 ARG C C 176.99 0.01 . 94 12 12 ARG CA C 59.27 0.01 . 95 12 12 ARG N N 120.20 0.18 . 96 12 12 ARG NE N 108.54 0.01 . 97 13 13 TRP H H 8.21 0.03 . 98 13 13 TRP HA H 4.46 0.08 . 99 13 13 TRP HB2 H 3.18 0.04 . 100 13 13 TRP HB3 H 3.16 0.07 . 101 13 13 TRP HD1 H 7.01 0.02 . 102 13 13 TRP HE1 H 10.08 0.04 . 103 13 13 TRP HE3 H 6.98 0.12 . 104 13 13 TRP HZ2 H 7.24 0.02 . 105 13 13 TRP HZ3 H 6.84 0.43 . 106 13 13 TRP HH2 H 7.02 0.02 . 107 13 13 TRP C C 176.06 0.01 . 108 13 13 TRP CA C 58.36 0.01 . 109 13 13 TRP CB C 29.41 0.15 . 110 13 13 TRP N N 118.83 0.18 . 111 13 13 TRP NE1 N 128.06 0.31 . 112 14 14 GLN H H 7.64 0.02 . 113 14 14 GLN HA H 3.52 0.02 . 114 14 14 GLN HE21 H 7.33 0.01 . 115 14 14 GLN HE22 H 6.62 0.01 . 116 14 14 GLN C C 178.38 0.01 . 117 14 14 GLN CA C 58.59 0.01 . 118 14 14 GLN CB C 26.59 0.01 . 119 14 14 GLN CG C 32.87 0.01 . 120 14 14 GLN N N 115.80 0.16 . 121 14 14 GLN NE2 N 111.63 0.01 . 122 15 15 SER H H 7.68 0.02 . 123 15 15 SER HA H 4.17 0.02 . 124 15 15 SER C C 173.98 0.01 . 125 15 15 SER CA C 63.04 0.01 . 126 15 15 SER N N 116.55 0.24 . 127 16 16 VAL H H 7.54 0.02 . 128 16 16 VAL HA H 3.55 0.02 . 129 16 16 VAL HB H 1.61 0.21 . 130 16 16 VAL C C 178.14 0.01 . 131 16 16 VAL CA C 65.62 0.01 . 132 16 16 VAL CB C 29.32 0.01 . 133 16 16 VAL CG1 C 19.79 0.10 . 134 16 16 VAL CG2 C 22.83 0.20 . 135 16 16 VAL N N 122.80 0.24 . 136 17 17 LEU H H 7.88 0.02 . 137 17 17 LEU HA H 3.04 0.31 . 138 17 17 LEU HB2 H 1.06 0.20 . 139 17 17 LEU HB3 H 0.90 0.16 . 140 17 17 LEU HG H 0.33 0.03 . 141 17 17 LEU C C 178.32 0.01 . 142 17 17 LEU CA C 56.72 0.01 . 143 17 17 LEU CB C 39.93 0.30 . 144 17 17 LEU CD1 C 19.79 0.20 . 145 17 17 LEU CD2 C 23.77 0.20 . 146 17 17 LEU N N 118.77 0.24 . 147 18 18 ALA H H 7.26 0.01 . 148 18 18 ALA HA H 3.97 0.03 . 149 18 18 ALA C C 175.07 0.01 . 150 18 18 ALA CA C 51.56 0.01 . 151 18 18 ALA CB C 18.26 0.29 . 152 18 18 ALA N N 117.43 0.23 . 153 19 19 ARG H H 7.91 0.02 . 154 19 19 ARG HA H 4.20 0.04 . 155 19 19 ARG HB2 H 1.87 0.03 . 156 19 19 ARG HB3 H 1.63 0.49 . 157 19 19 ARG C C 175.95 0.01 . 158 19 19 ARG CA C 55.31 0.01 . 159 19 19 ARG CB C 26.59 0.01 . 160 19 19 ARG N N 120.72 0.26 . 161 20 20 ASP H H 7.45 0.02 . 162 20 20 ASP HA H 4.41 0.01 . 163 20 20 ASP HB2 H 2.34 0.02 . 164 20 20 ASP HB3 H 2.59 0.14 . 165 20 20 ASP C C 174.32 0.01 . 166 20 20 ASP CA C 51.56 0.01 . 167 20 20 ASP CB C 41.36 0.01 . 168 20 20 ASP N N 117.42 0.20 . 169 21 21 PRO HA H 3.85 0.01 . 170 21 21 PRO HB2 H 2.13 0.01 . 171 21 21 PRO HB3 H 1.87 0.01 . 172 21 21 PRO HD2 H 4.25 0.01 . 173 21 21 PRO HD3 H 3.78 0.01 . 174 21 21 PRO C C 178.50 0.01 . 175 21 21 PRO CA C 63.51 0.01 . 176 21 21 PRO CB C 30.82 0.22 . 177 21 21 PRO CG C 26.54 0.01 . 178 22 22 ASN H H 8.41 0.02 . 179 22 22 ASN HA H 4.35 0.01 . 180 22 22 ASN HB2 H 2.67 0.10 . 181 22 22 ASN HB3 H 2.67 0.13 . 182 22 22 ASN HD21 H 7.40 0.59 . 183 22 22 ASN HD22 H 7.39 0.66 . 184 22 22 ASN C C 174.78 0.01 . 185 22 22 ASN CA C 54.84 0.01 . 186 22 22 ASN CB C 37.23 0.16 . 187 22 22 ASN N N 116.98 0.19 . 188 22 22 ASN ND2 N 114.89 0.52 . 189 23 23 ALA H H 7.58 0.02 . 190 23 23 ALA HA H 4.25 0.01 . 191 23 23 ALA C C 176.29 0.01 . 192 23 23 ALA CA C 51.42 0.01 . 193 23 23 ALA CB C 17.88 0.31 . 194 23 23 ALA N N 120.29 0.20 . 195 24 24 ASP H H 7.09 0.01 . 196 24 24 ASP HA H 4.22 0.01 . 197 24 24 ASP HB2 H 2.59 0.23 . 198 24 24 ASP HB3 H 2.60 0.24 . 199 24 24 ASP C C 176.87 0.01 . 200 24 24 ASP CA C 56.19 0.01 . 201 24 24 ASP CB C 38.54 0.11 . 202 24 24 ASP N N 120.56 0.24 . 203 25 25 GLY H H 9.29 0.06 . 204 25 25 GLY HA2 H 3.89 0.35 . 205 25 25 GLY HA3 H 3.88 0.33 . 206 25 25 GLY C C 174.30 0.01 . 207 25 25 GLY CA C 44.80 0.01 . 208 25 25 GLY N N 111.23 0.42 . 209 26 26 GLU H H 8.14 0.02 . 210 26 26 GLU HA H 4.25 0.06 . 211 26 26 GLU HB2 H 2.24 0.01 . 212 26 26 GLU HB3 H 2.09 0.01 . 213 26 26 GLU C C 174.96 0.01 . 214 26 26 GLU CA C 57.41 0.01 . 215 26 26 GLU CB C 29.57 0.17 . 216 26 26 GLU CG C 35.66 0.01 . 217 26 26 GLU N N 120.56 0.15 . 218 27 27 PHE H H 7.14 0.02 . 219 27 27 PHE HA H 4.96 0.02 . 220 27 27 PHE HB2 H 3.36 0.08 . 221 27 27 PHE HB3 H 3.32 0.09 . 222 27 27 PHE HZ H 7.29 0.02 . 223 27 27 PHE C C 172.87 0.01 . 224 27 27 PHE CA C 56.01 0.01 . 225 27 27 PHE CB C 37.97 0.15 . 226 27 27 PHE N N 110.08 0.26 . 227 28 28 VAL H H 8.86 0.02 . 228 28 28 VAL HA H 4.80 0.01 . 229 28 28 VAL HB H 2.09 0.05 . 230 28 28 VAL C C 173.63 0.01 . 231 28 28 VAL CA C 59.29 0.01 . 232 28 28 VAL CB C 33.70 0.01 . 233 28 28 VAL CG1 C 18.38 0.16 . 234 28 28 VAL CG2 C 20.96 0.20 . 235 28 28 VAL N N 109.01 0.18 . 236 29 29 PHE H H 8.91 0.02 . 237 29 29 PHE HA H 5.86 0.02 . 238 29 29 PHE HB2 H 2.92 0.11 . 239 29 29 PHE HB3 H 2.83 0.11 . 240 29 29 PHE HZ H 7.32 0.02 . 241 29 29 PHE C C 169.91 0.01 . 242 29 29 PHE CA C 54.36 0.01 . 243 29 29 PHE CB C 42.41 0.06 . 244 29 29 PHE N N 120.01 0.30 . 245 30 30 ALA H H 9.24 0.02 . 246 30 30 ALA HA H 4.76 0.10 . 247 30 30 ALA C C 174.26 0.01 . 248 30 30 ALA CA C 49.67 0.01 . 249 30 30 ALA CB C 19.90 0.13 . 250 30 30 ALA N N 126.38 0.25 . 251 31 31 VAL H H 8.42 0.02 . 252 31 31 VAL HA H 4.56 0.01 . 253 31 31 VAL HB H 2.37 0.01 . 254 31 31 VAL C C 176.99 0.01 . 255 31 31 VAL CA C 61.87 0.01 . 256 31 31 VAL CB C 31.51 0.01 . 257 31 31 VAL CG1 C 21.99 0.17 . 258 31 31 VAL CG2 C 20.98 0.10 . 259 31 31 VAL N N 124.07 0.19 . 260 32 32 ARG H H 9.11 0.03 . 261 32 32 ARG HA H 4.17 0.02 . 262 32 32 ARG C C 176.46 0.01 . 263 32 32 ARG CA C 58.84 0.01 . 264 32 32 ARG CB C 29.41 0.14 . 265 32 32 ARG CG C 26.16 0.01 . 266 32 32 ARG CD C 42.37 0.01 . 267 32 32 ARG N N 126.67 0.32 . 268 33 33 THR H H 7.41 0.01 . 269 33 33 THR HA H 3.96 0.01 . 270 33 33 THR HB H 4.07 0.13 . 271 33 33 THR C C 175.60 0.01 . 272 33 33 THR CA C 62.11 0.01 . 273 33 33 THR CB C 67.07 0.01 . 274 33 33 THR CG2 C 22.86 0.44 . 275 33 33 THR N N 106.46 0.14 . 276 34 34 THR H H 7.05 0.02 . 277 34 34 THR HA H 4.27 0.03 . 278 34 34 THR HB H 3.71 0.40 . 279 34 34 THR HG1 H 4.27 0.01 . 280 34 34 THR C C 175.96 0.01 . 281 34 34 THR CA C 61.17 0.01 . 282 34 34 THR CB C 69.00 0.01 . 283 34 34 THR CG2 C 21.13 0.01 . 284 34 34 THR N N 109.45 0.20 . 285 35 35 GLY H H 8.46 0.02 . 286 35 35 GLY HA2 H 3.95 0.25 . 287 35 35 GLY HA3 H 3.85 0.19 . 288 35 35 GLY C C 173.33 0.01 . 289 35 35 GLY CA C 46.40 0.01 . 290 35 35 GLY N N 110.24 0.25 . 291 36 36 ILE H H 7.71 0.02 . 292 36 36 ILE HA H 4.88 0.40 . 293 36 36 ILE HB H 1.64 0.35 . 294 36 36 ILE C C 173.62 0.01 . 295 36 36 ILE CA C 60.46 0.01 . 296 36 36 ILE CB C 39.17 0.01 . 297 36 36 ILE CG1 C 31.07 0.01 . 298 36 36 ILE CG2 C 16.48 0.01 . 299 36 36 ILE CD1 C 11.98 0.64 . 300 36 36 ILE N N 125.87 0.20 . 301 37 37 PHE H H 8.11 0.03 . 302 37 37 PHE HA H 5.68 0.10 . 303 37 37 PHE HB2 H 2.95 0.10 . 304 37 37 PHE HB3 H 1.01 0.10 . 305 37 37 PHE HZ H 6.78 0.01 . 306 37 37 PHE C C 172.00 0.01 . 307 37 37 PHE CA C 54.37 0.01 . 308 37 37 PHE CB C 41.85 0.07 . 309 37 37 PHE N N 119.49 0.30 . 310 38 38 SMC H H 8.73 0.02 . 311 38 38 SMC HA H 4.05 0.02 . 312 38 38 SMC HB2 H 2.00 1.37 . 313 38 38 SMC HB3 H 2.00 1.40 . 314 38 38 SMC C C 172.58 0.01 . 315 38 38 SMC CA C 53.08 0.01 . 316 38 38 SMC CB C 44.64 0.01 . 317 38 38 SMC N N 116.51 0.20 . 318 39 39 ARG H H 8.89 0.02 . 319 39 39 ARG HA H 4.72 0.01 . 320 39 39 ARG HB2 H 1.71 0.01 . 321 39 39 ARG HB3 H 1.85 0.01 . 322 39 39 ARG HG2 H 1.49 0.01 . 323 39 39 ARG HG3 H 1.56 0.01 . 324 39 39 ARG C C 174.20 0.01 . 325 39 39 ARG CA C 53.90 0.01 . 326 39 39 ARG CB C 28.77 0.01 . 327 39 39 ARG N N 122.05 0.18 . 328 40 40 PRO HA H 4.24 0.04 . 329 40 40 PRO C C 174.78 0.01 . 330 40 40 PRO CA C 65.39 0.01 . 331 40 40 PRO CB C 30.41 0.01 . 332 41 41 SER H H 8.23 0.04 . 333 41 41 SER HA H 3.52 0.01 . 334 41 41 SER HB2 H 3.56 0.36 . 335 41 41 SER HB3 H 3.56 0.39 . 336 41 41 SER C C 173.50 0.01 . 337 41 41 SER CA C 57.91 0.01 . 338 41 41 SER CB C 61.60 0.01 . 339 41 41 SER N N 107.28 0.21 . 340 42 42 CYS H H 7.80 0.02 . 341 42 42 CYS HA H 3.74 0.03 . 342 42 42 CYS HB2 H 3.12 0.23 . 343 42 42 CYS HB3 H 3.04 0.34 . 344 42 42 CYS C C 174.84 0.01 . 345 42 42 CYS CA C 61.87 0.01 . 346 42 42 CYS CB C 30.00 0.18 . 347 42 42 CYS N N 125.39 0.18 . 348 43 43 ARG H H 8.23 0.04 . 349 43 43 ARG HA H 3.99 0.19 . 350 43 43 ARG HE H 7.24 0.01 . 351 43 43 ARG C C 173.54 0.01 . 352 43 43 ARG CA C 54.72 0.01 . 353 43 43 ARG CB C 27.68 0.01 . 354 43 43 ARG CD C 40.70 0.01 . 355 43 43 ARG N N 123.90 0.27 . 356 43 43 ARG NE N 108.14 0.01 . 357 44 44 ALA H H 8.01 0.02 . 358 44 44 ALA HA H 3.97 0.02 . 359 44 44 ALA C C 176.41 0.01 . 360 44 44 ALA CA C 52.26 0.01 . 361 44 44 ALA CB C 19.20 0.17 . 362 44 44 ALA N N 121.06 0.20 . 363 45 45 ARG H H 9.04 0.02 . 364 45 45 ARG HA H 3.62 0.19 . 365 45 45 ARG HE H 6.95 0.01 . 366 45 45 ARG C C 173.79 0.01 . 367 45 45 ARG CA C 56.01 0.01 . 368 45 45 ARG CB C 29.32 0.01 . 369 45 45 ARG N N 120.61 0.14 . 370 45 45 ARG NE N 108.14 0.01 . 371 46 46 HIS H H 8.74 0.02 . 372 46 46 HIS HA H 4.44 0.01 . 373 46 46 HIS HB2 H 2.85 0.01 . 374 46 46 HIS HB3 H 2.98 0.01 . 375 46 46 HIS HD2 H 7.25 0.03 . 376 46 46 HIS HE1 H 8.19 0.07 . 377 46 46 HIS C C 174.09 0.01 . 378 46 46 HIS CA C 55.77 0.01 . 379 46 46 HIS CB C 27.70 0.01 . 380 46 46 HIS N N 120.16 0.09 . 381 47 47 ALA H H 8.34 0.04 . 382 47 47 ALA HA H 4.30 0.25 . 383 47 47 ALA C C 177.10 0.01 . 384 47 47 ALA CA C 49.91 0.01 . 385 47 47 ALA CB C 21.05 0.11 . 386 47 47 ALA N N 125.23 0.25 . 387 48 48 LEU H H 9.49 0.03 . 388 48 48 LEU HA H 4.40 0.28 . 389 48 48 LEU HG H 1.58 0.01 . 390 48 48 LEU C C 178.38 0.01 . 391 48 48 LEU CA C 54.13 0.01 . 392 48 48 LEU CB C 40.20 0.09 . 393 48 48 LEU CD1 C 24.48 0.01 . 394 48 48 LEU CD2 C 21.13 0.01 . 395 48 48 LEU N N 119.40 0.22 . 396 49 49 ARG H H 8.37 0.03 . 397 49 49 ARG HA H 2.49 0.10 . 398 49 49 ARG HB2 H 1.41 0.28 . 399 49 49 ARG HB3 H 1.35 0.26 . 400 49 49 ARG HG2 H 0.98 0.01 . 401 49 49 ARG HG3 H 0.31 0.01 . 402 49 49 ARG C C 177.57 0.01 . 403 49 49 ARG CA C 57.88 0.01 . 404 49 49 ARG CB C 27.76 0.11 . 405 49 49 ARG CG C 25.60 0.01 . 406 49 49 ARG CD C 40.14 0.01 . 407 49 49 ARG N N 123.29 0.23 . 408 50 50 GLU H H 8.97 0.04 . 409 50 50 GLU HA H 3.68 0.31 . 410 50 50 GLU HB2 H 1.87 0.11 . 411 50 50 GLU HB3 H 1.85 0.14 . 412 50 50 GLU HG2 H 1.41 0.01 . 413 50 50 GLU HG3 H 1.53 0.01 . 414 50 50 GLU C C 175.65 0.01 . 415 50 50 GLU CA C 57.65 0.01 . 416 50 50 GLU CB C 32.35 3.90 . 417 50 50 GLU N N 114.90 0.20 . 418 51 51 ASN H H 7.93 0.03 . 419 51 51 ASN HA H 4.84 0.02 . 420 51 51 ASN HB2 H 2.88 0.01 . 421 51 51 ASN HB3 H 2.97 0.01 . 422 51 51 ASN HD21 H 9.10 0.13 . 423 51 51 ASN HD22 H 7.00 0.03 . 424 51 51 ASN C C 173.33 0.01 . 425 51 51 ASN CA C 52.61 0.01 . 426 51 51 ASN CB C 39.09 0.11 . 427 51 51 ASN N N 116.47 0.22 . 428 51 51 ASN ND2 N 118.31 0.01 . 429 52 52 VAL H H 7.36 0.02 . 430 52 52 VAL HA H 4.90 0.01 . 431 52 52 VAL HB H 1.48 0.02 . 432 52 52 VAL C C 174.09 0.01 . 433 52 52 VAL CA C 61.87 0.01 . 434 52 52 VAL CB C 32.60 0.01 . 435 52 52 VAL CG1 C 21.85 0.28 . 436 52 52 VAL CG2 C 21.82 0.21 . 437 52 52 VAL N N 121.44 0.21 . 438 53 53 SER H H 8.79 0.02 . 439 53 53 SER HA H 4.23 0.03 . 440 53 53 SER HB2 H 3.33 0.10 . 441 53 53 SER HB3 H 3.45 0.08 . 442 53 53 SER C C 170.60 0.01 . 443 53 53 SER CA C 56.01 0.01 . 444 53 53 SER CB C 65.86 0.01 . 445 53 53 SER N N 121.44 0.21 . 446 54 54 PHE H H 8.32 0.07 . 447 54 54 PHE HA H 5.20 0.02 . 448 54 54 PHE HB2 H 2.60 0.07 . 449 54 54 PHE HB3 H 2.58 0.07 . 450 54 54 PHE HZ H 7.22 0.10 . 451 54 54 PHE C C 173.16 0.01 . 452 54 54 PHE CA C 56.72 0.01 . 453 54 54 PHE CB C 41.30 0.06 . 454 54 54 PHE N N 118.30 0.24 . 455 55 55 TYR H H 8.56 0.02 . 456 55 55 TYR HA H 4.55 0.01 . 457 55 55 TYR HB2 H 2.69 0.49 . 458 55 55 TYR HB3 H 2.37 0.51 . 459 55 55 TYR C C 174.26 0.01 . 460 55 55 TYR CA C 56.71 0.01 . 461 55 55 TYR CB C 42.41 0.06 . 462 55 55 TYR N N 117.54 0.20 . 463 56 56 ALA H H 8.95 0.06 . 464 56 56 ALA HA H 4.13 0.03 . 465 56 56 ALA C C 176.52 0.01 . 466 56 56 ALA CA C 54.60 0.01 . 467 56 56 ALA CB C 18.74 0.25 . 468 56 56 ALA N N 122.42 0.22 . 469 57 57 ASN H H 7.03 0.01 . 470 57 57 ASN HA H 4.35 0.01 . 471 57 57 ASN HB2 H 2.94 0.12 . 472 57 57 ASN HB3 H 2.93 0.15 . 473 57 57 ASN HD21 H 7.42 0.01 . 474 57 57 ASN HD22 H 6.83 0.02 . 475 57 57 ASN C C 173.27 0.01 . 476 57 57 ASN CA C 51.09 0.01 . 477 57 57 ASN CB C 39.51 0.10 . 478 57 57 ASN N N 104.20 0.01 . 479 57 57 ASN ND2 N 114.77 0.42 . 480 58 58 ALA H H 8.78 0.02 . 481 58 58 ALA HA H 3.66 0.50 . 482 58 58 ALA C C 176.78 0.01 . 483 58 58 ALA CA C 54.13 0.01 . 484 58 58 ALA CB C 17.53 0.35 . 485 58 58 ALA N N 120.16 0.22 . 486 59 59 SER H H 8.13 0.02 . 487 59 59 SER HA H 3.88 0.02 . 488 59 59 SER HB2 H 3.85 0.01 . 489 59 59 SER HB3 H 3.71 0.01 . 490 59 59 SER C C 176.62 0.01 . 491 59 59 SER CA C 61.63 0.01 . 492 59 59 SER CB C 62.10 1.03 . 493 59 59 SER N N 113.58 0.72 . 494 60 60 GLU H H 7.94 0.02 . 495 60 60 GLU HA H 3.82 0.08 . 496 60 60 GLU HB2 H 2.12 0.03 . 497 60 60 GLU HB3 H 1.93 0.15 . 498 60 60 GLU C C 177.57 0.01 . 499 60 60 GLU CA C 58.59 0.01 . 500 60 60 GLU CB C 29.32 0.01 . 501 60 60 GLU CG C 36.22 0.01 . 502 60 60 GLU N N 121.79 0.21 . 503 61 61 ALA H H 6.71 0.02 . 504 61 61 ALA HA H 2.52 0.02 . 505 61 61 ALA C C 178.03 0.01 . 506 61 61 ALA CA C 54.02 0.01 . 507 61 61 ALA CB C 15.16 0.24 . 508 61 61 ALA N N 121.94 0.22 . 509 62 62 LEU H H 7.98 0.02 . 510 62 62 LEU HA H 4.30 0.03 . 511 62 62 LEU HB2 H 1.62 0.02 . 512 62 62 LEU HB3 H 1.32 0.01 . 513 62 62 LEU HG H 1.34 0.01 . 514 62 62 LEU C C 181.05 0.01 . 515 62 62 LEU CB C 40.97 0.40 . 516 62 62 LEU CD1 C 24.38 0.14 . 517 62 62 LEU CD2 C 23.26 0.15 . 518 62 62 LEU N N 119.46 0.26 . 519 63 63 ALA H H 7.64 0.08 . 520 63 63 ALA HA H 3.90 0.01 . 521 63 63 ALA C C 177.57 0.01 . 522 63 63 ALA CA C 53.90 0.01 . 523 63 63 ALA CB C 16.74 0.10 . 524 63 63 ALA N N 122.25 0.46 . 525 64 64 ALA H H 7.00 0.02 . 526 64 64 ALA HA H 4.17 0.02 . 527 64 64 ALA C C 175.83 0.01 . 528 64 64 ALA CA C 51.56 0.01 . 529 64 64 ALA CB C 17.82 0.36 . 530 64 64 ALA N N 118.46 0.16 . 531 65 65 GLY H H 7.52 0.05 . 532 65 65 GLY HA2 H 3.57 0.26 . 533 65 65 GLY HA3 H 3.73 0.27 . 534 65 65 GLY C C 173.21 0.01 . 535 65 65 GLY CA C 44.75 0.01 . 536 65 65 GLY N N 132.36 0.01 . 537 66 66 PHE H H 7.50 0.03 . 538 66 66 PHE HA H 4.35 0.01 . 539 66 66 PHE HB2 H 2.30 0.01 . 540 66 66 PHE HB3 H 2.76 0.02 . 541 66 66 PHE HZ H 6.68 0.48 . 542 66 66 PHE C C 173.04 0.01 . 543 66 66 PHE CA C 57.65 0.01 . 544 66 66 PHE CB C 40.73 0.05 . 545 66 66 PHE N N 119.04 0.24 . 546 67 67 ARG H H 9.22 0.02 . 547 67 67 ARG HA H 5.11 0.03 . 548 67 67 ARG HB2 H 2.30 0.01 . 549 67 67 ARG HB3 H 2.79 0.01 . 550 67 67 ARG C C 172.34 0.01 . 551 67 67 ARG CA C 51.79 0.01 . 552 67 67 ARG CB C 29.87 0.01 . 553 67 67 ARG N N 120.51 0.21 . 554 68 68 PRO HA H 2.78 0.15 . 555 68 68 PRO HB2 H 1.67 0.10 . 556 68 68 PRO HB3 H 1.64 0.11 . 557 68 68 PRO HG2 H 1.68 0.01 . 558 68 68 PRO HG3 H 1.49 0.01 . 559 68 68 PRO C C 175.83 0.01 . 560 68 68 PRO CA C 62.09 0.01 . 561 68 68 PRO CB C 30.96 0.01 . 562 68 68 PRO CG C 26.72 0.01 . 563 69 69 CYS H H 7.29 0.03 . 564 69 69 CYS HA H 3.98 0.02 . 565 69 69 CYS C C 176.53 0.01 . 566 69 69 CYS CA C 58.62 0.01 . 567 69 69 CYS CB C 34.25 0.01 . 568 69 69 CYS N N 127.60 0.19 . 569 70 70 LYS H H 9.80 0.02 . 570 70 70 LYS HA H 4.22 0.34 . 571 70 70 LYS C C 176.40 0.01 . 572 70 70 LYS CA C 58.35 0.01 . 573 70 70 LYS CB C 32.12 0.01 . 574 70 70 LYS N N 129.10 0.01 . 575 71 71 ARG H H 9.69 0.02 . 576 71 71 ARG HA H 4.25 0.02 . 577 71 71 ARG HB2 H 1.82 0.01 . 578 71 71 ARG HB3 H 1.50 0.01 . 579 71 71 ARG C C 176.41 0.01 . 580 71 71 ARG CA C 57.42 0.01 . 581 71 71 ARG CB C 30.96 0.01 . 582 71 71 ARG N N 121.55 0.19 . 583 72 72 CYS H H 8.21 0.01 . 584 72 72 CYS HA H 4.81 0.03 . 585 72 72 CYS HB2 H 2.92 0.09 . 586 72 72 CYS HB3 H 2.92 0.15 . 587 72 72 CYS C C 174.08 0.01 . 588 72 72 CYS CA C 58.34 0.01 . 589 72 72 CYS CB C 31.21 0.03 . 590 72 72 CYS N N 116.06 0.21 . 591 73 73 GLN H H 7.21 0.02 . 592 73 73 GLN HA H 4.05 0.02 . 593 73 73 GLN HB2 H 1.83 0.01 . 594 73 73 GLN HB3 H 1.94 0.01 . 595 73 73 GLN HE21 H 7.32 0.01 . 596 73 73 GLN HE22 H 6.64 0.01 . 597 73 73 GLN C C 173.76 0.01 . 598 73 73 GLN CA C 55.99 0.01 . 599 73 73 GLN CB C 27.13 0.01 . 600 73 73 GLN N N 116.76 0.18 . 601 73 73 GLN NE2 N 111.14 0.01 . 602 74 74 PRO HB2 H 1.54 0.24 . 603 74 74 PRO HB3 H 1.71 0.01 . 604 74 74 PRO HG2 H 1.71 0.01 . 605 74 74 PRO HG3 H 1.37 0.01 . 606 74 74 PRO C C 174.09 0.01 . 607 74 74 PRO CA C 63.98 0.01 . 608 75 75 ASP H H 9.66 0.02 . 609 75 75 ASP HA H 4.23 0.02 . 610 75 75 ASP C C 173.55 0.01 . 611 75 75 ASP CA C 52.96 0.01 . 612 75 75 ASP CB C 39.10 0.12 . 613 75 75 ASP N N 116.79 0.52 . 614 76 76 LYS H H 7.65 0.01 . 615 76 76 LYS HA H 4.47 0.02 . 616 76 76 LYS HB2 H 1.65 0.01 . 617 76 76 LYS HB3 H 1.76 0.01 . 618 76 76 LYS HG2 H 1.16 0.01 . 619 76 76 LYS HG3 H 1.25 0.01 . 620 76 76 LYS C C 174.90 0.01 . 621 76 76 LYS CA C 53.66 0.01 . 622 76 76 LYS CB C 33.15 0.01 . 623 76 76 LYS N N 120.95 0.23 . 624 77 77 ALA H H 8.14 0.02 . 625 77 77 ALA HA H 4.55 0.01 . 626 77 77 ALA CB C 17.77 0.01 . 627 77 77 ALA N N 115.99 0.06 . 628 78 78 ASN H H 8.16 0.01 . 629 78 78 ASN N N 116.02 0.01 . 630 79 79 PRO C C 175.94 0.01 . 631 79 79 PRO CA C 65.38 0.01 . 632 80 80 ARG H H 6.91 0.03 . 633 80 80 ARG HA H 3.91 0.02 . 634 80 80 ARG C C 175.89 0.01 . 635 80 80 ARG CA C 60.23 0.01 . 636 80 80 ARG N N 117.29 0.34 . 637 81 81 GLN H H 8.38 0.01 . 638 81 81 GLN HA H 4.21 0.02 . 639 81 81 GLN HB3 H 2.62 0.01 . 640 81 81 GLN C C 176.06 0.01 . 641 81 81 GLN CA C 59.30 0.01 . 642 81 81 GLN CB C 31.29 0.01 . 643 81 81 GLN N N 120.51 0.01 . 644 82 82 HIS H H 8.08 0.01 . 645 82 82 HIS HA H 3.78 0.01 . 646 82 82 HIS C C 176.17 0.01 . 647 82 82 HIS CA C 57.88 0.01 . 648 82 82 HIS CB C 39.72 0.01 . 649 82 82 HIS N N 116.96 0.19 . 650 83 83 ARG H H 7.38 0.01 . 651 83 83 ARG C C 176.88 0.01 . 652 83 83 ARG CA C 58.60 0.01 . 653 83 83 ARG CB C 28.67 0.01 . 654 83 83 ARG CG C 26.06 0.01 . 655 83 83 ARG CD C 43.49 0.01 . 656 83 83 ARG N N 118.21 0.01 . 657 84 84 LEU H H 7.56 0.05 . 658 84 84 LEU HA H 3.82 0.02 . 659 84 84 LEU HB2 H 1.43 0.01 . 660 84 84 LEU HB3 H 1.58 0.01 . 661 84 84 LEU HG H 1.41 0.01 . 662 84 84 LEU C C 178.96 0.01 . 663 84 84 LEU CA C 56.95 0.01 . 664 84 84 LEU CB C 39.84 0.17 . 665 84 84 LEU CD1 C 23.60 0.01 . 666 84 84 LEU CD2 C 22.03 0.01 . 667 84 84 LEU N N 119.66 0.29 . 668 85 85 ASP H H 8.46 0.10 . 669 85 85 ASP HA H 4.21 0.01 . 670 85 85 ASP HB2 H 2.61 0.15 . 671 85 85 ASP HB3 H 2.60 0.17 . 672 85 85 ASP C C 176.17 0.01 . 673 85 85 ASP CA C 54.61 0.01 . 674 85 85 ASP CB C 39.17 0.01 . 675 85 85 ASP N N 120.64 0.18 . 676 86 86 LYS H H 7.43 0.03 . 677 86 86 LYS HA H 4.06 0.01 . 678 86 86 LYS C C 174.78 0.01 . 679 86 86 LYS CA C 60.23 0.01 . 680 86 86 LYS CB C 41.81 0.01 . 681 86 86 LYS N N 120.30 0.37 . 682 87 87 ILE H H 7.40 0.01 . 683 87 87 ILE HA H 3.60 0.01 . 684 87 87 ILE HB H 2.06 0.03 . 685 87 87 ILE HG12 H 1.53 0.02 . 686 87 87 ILE HG13 H 0.99 0.02 . 687 87 87 ILE C C 177.20 0.01 . 688 87 87 ILE CA C 61.40 0.01 . 689 87 87 ILE CB C 33.58 0.01 . 690 87 87 ILE CG1 C 27.88 0.01 . 691 87 87 ILE CG2 C 16.89 0.26 . 692 87 87 ILE CD1 C 14.99 0.10 . 693 87 87 ILE N N 118.42 0.20 . 694 88 88 THR H H 8.40 0.02 . 695 88 88 THR HA H 3.68 0.35 . 696 88 88 THR HB H 3.77 0.42 . 697 88 88 THR C C 174.13 0.01 . 698 88 88 THR CA C 66.80 0.01 . 699 88 88 THR CB C 68.35 0.01 . 700 88 88 THR N N 118.64 0.31 . 701 89 89 HIS H H 7.77 0.02 . 702 89 89 HIS HA H 4.16 0.03 . 703 89 89 HIS HB2 H 3.13 0.10 . 704 89 89 HIS HB3 H 3.06 0.11 . 705 89 89 HIS HD2 H 6.68 0.02 . 706 89 89 HIS C C 175.71 0.01 . 707 89 89 HIS CA C 56.59 0.01 . 708 89 89 HIS N N 120.65 0.08 . 709 90 90 ALA H H 8.11 0.02 . 710 90 90 ALA HA H 3.78 0.26 . 711 90 90 ALA CA C 55.07 0.01 . 712 90 90 ALA CB C 16.66 0.01 . 713 90 90 ALA N N 120.34 0.45 . 714 91 91 CYS H H 8.08 0.02 . 715 91 91 CYS HA H 3.20 0.01 . 716 91 91 CYS HB2 H 2.86 0.01 . 717 91 91 CYS HB3 H 2.28 0.01 . 718 91 91 CYS C C 174.90 0.01 . 719 91 91 CYS CA C 64.38 0.01 . 720 91 91 CYS CB C 26.16 0.01 . 721 91 91 CYS N N 113.68 0.26 . 722 92 92 ARG H H 7.30 0.02 . 723 92 92 ARG HA H 3.82 0.02 . 724 92 92 ARG C C 179.54 0.01 . 725 92 92 ARG CA C 58.13 0.01 . 726 92 92 ARG N N 115.39 0.20 . 727 93 93 LEU H H 7.68 0.03 . 728 93 93 LEU HA H 3.56 0.30 . 729 93 93 LEU HB2 H 1.53 0.02 . 730 93 93 LEU HB3 H 1.36 0.02 . 731 93 93 LEU HG H 0.94 0.02 . 732 93 93 LEU C C 176.53 0.01 . 733 93 93 LEU CB C 40.78 0.01 . 734 93 93 LEU N N 119.56 0.33 . 735 94 94 LEU H H 7.14 0.01 . 736 94 94 LEU HA H 3.86 0.02 . 737 94 94 LEU HB2 H 1.54 0.02 . 738 94 94 LEU HB3 H 1.38 0.02 . 739 94 94 LEU HG H 0.93 0.01 . 740 94 94 LEU C C 175.37 0.01 . 741 94 94 LEU CA C 55.35 0.01 . 742 94 94 LEU CB C 43.00 0.01 . 743 94 94 LEU CD1 C 24.80 0.01 . 744 94 94 LEU CD2 C 20.80 0.01 . 745 94 94 LEU N N 116.45 0.25 . 746 95 95 GLU H H 6.62 0.01 . 747 95 95 GLU HA H 3.85 0.01 . 748 95 95 GLU CA C 53.22 0.01 . 749 95 95 GLU N N 120.75 0.25 . 750 96 96 GLN H H 7.23 0.01 . 751 96 96 GLN HA H 4.14 0.01 . 752 96 96 GLN HE21 H 7.22 0.01 . 753 96 96 GLN HE22 H 6.68 0.01 . 754 96 96 GLN N N 115.52 0.01 . 755 96 96 GLN NE2 N 112.03 0.01 . 756 97 97 GLU H H 8.66 0.03 . 757 97 97 GLU HA H 4.06 0.01 . 758 97 97 GLU HB2 H 1.77 0.01 . 759 97 97 GLU HB3 H 1.98 0.01 . 760 97 97 GLU C C 176.63 0.01 . 761 97 97 GLU CA C 58.59 0.01 . 762 97 97 GLU CB C 29.30 0.01 . 763 97 97 GLU CG C 35.66 0.01 . 764 97 97 GLU N N 119.16 0.35 . 765 98 98 THR H H 7.76 0.04 . 766 98 98 THR HA H 4.13 0.23 . 767 98 98 THR HB H 4.01 0.22 . 768 98 98 THR C C 176.59 0.01 . 769 98 98 THR CA C 60.46 0.01 . 770 98 98 THR CB C 69.26 0.01 . 771 98 98 THR N N 116.45 0.30 . 772 99 99 PRO C C 170.25 0.01 . 773 99 99 PRO CA C 54.37 0.01 . 774 100 100 VAL H H 8.22 0.06 . 775 100 100 VAL HA H 4.08 0.04 . 776 100 100 VAL HB H 1.57 0.18 . 777 100 100 VAL C C 174.90 0.01 . 778 100 100 VAL CA C 60.65 0.01 . 779 100 100 VAL CB C 29.32 0.01 . 780 100 100 VAL CG1 C 20.26 0.01 . 781 100 100 VAL CG2 C 20.57 0.01 . 782 100 100 VAL N N 118.61 0.10 . 783 101 101 THR H H 7.96 0.05 . 784 101 101 THR HA H 4.45 0.03 . 785 101 101 THR HB H 4.49 0.24 . 786 101 101 THR C C 173.97 0.01 . 787 101 101 THR CA C 60.23 0.01 . 788 101 101 THR CG2 C 20.70 0.37 . 789 101 101 THR N N 117.33 0.35 . 790 102 102 LEU H H 8.77 0.01 . 791 102 102 LEU HA H 3.79 0.01 . 792 102 102 LEU HG H 1.16 0.49 . 793 102 102 LEU C C 177.68 0.01 . 794 102 102 LEU CA C 57.65 0.01 . 795 102 102 LEU CB C 40.26 0.01 . 796 102 102 LEU CD1 C 23.93 0.01 . 797 102 102 LEU CD2 C 21.13 0.01 . 798 102 102 LEU N N 123.14 0.31 . 799 103 103 GLU H H 8.57 0.02 . 800 103 103 GLU HA H 3.59 0.06 . 801 103 103 GLU HB2 H 1.62 0.01 . 802 103 103 GLU HB3 H 1.80 0.01 . 803 103 103 GLU C C 177.33 0.01 . 804 103 103 GLU CA C 58.89 0.01 . 805 103 103 GLU CB C 28.23 0.01 . 806 103 103 GLU CG C 35.66 0.01 . 807 103 103 GLU N N 116.07 0.22 . 808 104 104 ALA H H 7.45 0.02 . 809 104 104 ALA HA H 3.99 0.03 . 810 104 104 ALA C C 179.89 0.01 . 811 104 104 ALA CA C 54.14 0.01 . 812 104 104 ALA CB C 17.29 0.01 . 813 104 104 ALA N N 122.31 0.17 . 814 105 105 LEU H H 8.20 0.03 . 815 105 105 LEU HA H 3.55 0.02 . 816 105 105 LEU HG H 1.64 0.01 . 817 105 105 LEU C C 176.98 0.01 . 818 105 105 LEU CA C 57.41 0.01 . 819 105 105 LEU CD2 C 21.84 0.01 . 820 105 105 LEU N N 120.99 0.21 . 821 106 106 ALA H H 8.38 0.02 . 822 106 106 ALA HA H 3.66 0.05 . 823 106 106 ALA C C 178.73 0.01 . 824 106 106 ALA CA C 55.55 0.01 . 825 106 106 ALA CB C 16.88 0.48 . 826 106 106 ALA N N 120.11 0.23 . 827 107 107 ASP H H 7.59 0.03 . 828 107 107 ASP HA H 4.26 0.01 . 829 107 107 ASP HB2 H 2.55 0.01 . 830 107 107 ASP HB3 H 2.65 0.01 . 831 107 107 ASP C C 177.91 0.01 . 832 107 107 ASP CA C 56.48 0.01 . 833 107 107 ASP CB C 40.75 0.07 . 834 107 107 ASP N N 116.50 0.28 . 835 108 108 GLN H H 7.43 0.02 . 836 108 108 GLN HA H 3.93 0.03 . 837 108 108 GLN HB2 H 1.86 0.01 . 838 108 108 GLN HB3 H 2.18 0.01 . 839 108 108 GLN HE21 H 6.90 0.01 . 840 108 108 GLN HE22 H 6.59 0.01 . 841 108 108 GLN C C 176.99 0.01 . 842 108 108 GLN CA C 58.12 0.01 . 843 108 108 GLN CB C 29.10 0.01 . 844 108 108 GLN CG C 34.55 0.01 . 845 108 108 GLN N N 116.07 0.30 . 846 108 108 GLN NE2 N 109.64 0.01 . 847 109 109 VAL H H 7.67 0.02 . 848 109 109 VAL HA H 4.17 0.03 . 849 109 109 VAL HB H 1.97 0.40 . 850 109 109 VAL C C 173.51 0.01 . 851 109 109 VAL CA C 60.70 0.01 . 852 109 109 VAL CB C 30.42 0.01 . 853 109 109 VAL CG1 C 20.01 0.01 . 854 109 109 VAL CG2 C 19.93 0.01 . 855 109 109 VAL N N 110.84 0.23 . 856 110 110 ALA H H 7.74 0.02 . 857 110 110 ALA HA H 3.93 0.01 . 858 110 110 ALA C C 174.55 0.01 . 859 110 110 ALA CA C 52.37 0.01 . 860 110 110 ALA CB C 14.70 0.19 . 861 110 110 ALA N N 122.99 0.30 . 862 111 111 MET H H 7.75 0.03 . 863 111 111 MET HA H 4.46 0.02 . 864 111 111 MET HB2 H 1.64 0.01 . 865 111 111 MET HB3 H 1.87 0.01 . 866 111 111 MET C C 172.69 0.01 . 867 111 111 MET CA C 54.84 0.01 . 868 111 111 MET CB C 34.63 4.87 . 869 111 111 MET N N 119.03 0.31 . 870 112 112 SER H H 9.18 0.02 . 871 112 112 SER HA H 4.21 0.36 . 872 112 112 SER CA C 56.93 0.01 . 873 112 112 SER N N 120.06 0.23 . 874 113 113 PRO HA H 4.55 0.01 . 875 113 113 PRO CB C 31.19 0.01 . 876 113 113 PRO CG C 26.27 0.01 . 877 114 114 PHE H H 8.13 0.03 . 878 114 114 PHE HA H 4.14 0.02 . 879 114 114 PHE HB2 H 1.44 0.10 . 880 114 114 PHE HB3 H 1.57 0.14 . 881 114 114 PHE HZ H 8.13 0.01 . 882 114 114 PHE CA C 56.08 0.01 . 883 114 114 PHE CB C 28.96 0.01 . 884 114 114 PHE N N 117.18 0.31 . 885 115 115 HIS H H 7.63 0.02 . 886 115 115 HIS HA H 4.05 0.35 . 887 115 115 HIS HB2 H 2.15 0.01 . 888 115 115 HIS HB3 H 1.83 0.01 . 889 115 115 HIS C C 176.18 0.01 . 890 115 115 HIS CA C 57.45 0.01 . 891 115 115 HIS N N 120.20 0.19 . 892 116 116 LEU HA H 3.77 0.02 . 893 116 116 LEU HG H 1.12 0.18 . 894 116 116 LEU C C 176.30 0.01 . 895 116 116 LEU CA C 57.93 0.01 . 896 117 117 HIS H H 8.21 0.02 . 897 117 117 HIS HA H 3.96 0.12 . 898 117 117 HIS HB2 H 3.22 0.08 . 899 117 117 HIS HB3 H 3.23 0.06 . 900 117 117 HIS HD2 H 6.97 0.03 . 901 117 117 HIS HE1 H 7.37 0.02 . 902 117 117 HIS C C 176.04 0.01 . 903 117 117 HIS CA C 62.49 0.01 . 904 117 117 HIS N N 119.18 0.20 . 905 118 118 ARG H H 7.79 0.02 . 906 118 118 ARG HA H 4.11 0.13 . 907 118 118 ARG HB2 H 1.90 0.01 . 908 118 118 ARG HB3 H 1.71 0.01 . 909 118 118 ARG HE H 7.08 0.01 . 910 118 118 ARG C C 179.41 0.01 . 911 118 118 ARG CA C 59.05 0.01 . 912 118 118 ARG N N 114.73 0.15 . 913 118 118 ARG NE N 109.94 0.01 . 914 119 119 LEU H H 8.57 0.02 . 915 119 119 LEU HA H 3.96 0.04 . 916 119 119 LEU HB2 H 1.33 0.01 . 917 119 119 LEU HB3 H 1.43 0.01 . 918 119 119 LEU HG H 1.17 0.01 . 919 119 119 LEU C C 178.88 0.01 . 920 119 119 LEU CA C 56.95 0.01 . 921 119 119 LEU CB C 40.80 0.01 . 922 119 119 LEU CD1 C 23.36 0.01 . 923 119 119 LEU CD2 C 24.00 2.48 . 924 119 119 LEU N N 123.30 0.29 . 925 120 120 PHE H H 9.55 0.02 . 926 120 120 PHE HA H 3.45 0.02 . 927 120 120 PHE HB2 H 2.97 0.17 . 928 120 120 PHE HB3 H 2.68 0.01 . 929 120 120 PHE HZ H 6.20 0.02 . 930 120 120 PHE C C 177.84 0.01 . 931 120 120 PHE CA C 61.63 0.01 . 932 120 120 PHE CB C 38.54 0.11 . 933 120 120 PHE N N 125.51 0.97 . 934 121 121 LYS H H 8.42 0.02 . 935 121 121 LYS HA H 4.26 0.02 . 936 121 121 LYS HE2 H 3.68 0.01 . 937 121 121 LYS HE3 H 3.50 0.01 . 938 121 121 LYS C C 178.58 0.01 . 939 121 121 LYS CA C 58.10 0.01 . 940 121 121 LYS CB C 35.58 0.01 . 941 121 121 LYS N N 123.12 0.26 . 942 122 122 ALA H H 8.02 0.17 . 943 122 122 ALA HA H 3.93 0.03 . 944 122 122 ALA C C 178.77 0.01 . 945 122 122 ALA CA C 54.33 0.01 . 946 122 122 ALA CB C 17.98 0.20 . 947 122 122 ALA N N 121.39 0.41 . 948 123 123 THR H H 7.73 0.02 . 949 123 123 THR HA H 3.76 0.04 . 950 123 123 THR HB H 3.70 0.02 . 951 123 123 THR C C 174.50 0.01 . 952 123 123 THR CA C 65.38 0.01 . 953 123 123 THR CB C 69.26 0.01 . 954 123 123 THR CG2 C 20.17 0.14 . 955 123 123 THR N N 112.07 0.28 . 956 124 124 THR H H 8.20 0.02 . 957 124 124 THR HA H 4.10 0.04 . 958 124 124 THR HB H 3.99 0.17 . 959 124 124 THR C C 175.25 0.01 . 960 124 124 THR CA C 63.36 0.01 . 961 124 124 THR CB C 72.01 0.01 . 962 124 124 THR CG2 C 17.55 0.19 . 963 124 124 THR N N 109.26 0.27 . 964 125 125 GLY H H 7.88 0.01 . 965 125 125 GLY HA2 H 3.96 0.37 . 966 125 125 GLY HA3 H 3.86 0.31 . 967 125 125 GLY C C 172.23 0.01 . 968 125 125 GLY CA C 45.23 0.01 . 969 125 125 GLY N N 110.85 0.25 . 970 126 126 MET H H 8.54 0.04 . 971 126 126 MET HA H 4.83 0.02 . 972 126 126 MET C C 172.23 0.01 . 973 126 126 MET CA C 53.69 0.01 . 974 126 126 MET CB C 40.71 0.10 . 975 126 126 MET CE C 18.87 0.01 . 976 126 126 MET N N 119.75 0.33 . 977 127 127 THR H H 7.98 0.03 . 978 127 127 THR HA H 4.00 0.01 . 979 127 127 THR HB H 3.71 0.01 . 980 127 127 THR C C 176.57 0.01 . 981 127 127 THR CA C 59.99 0.01 . 982 127 127 THR CB C 65.99 0.01 . 983 127 127 THR N N 108.46 0.35 . 984 128 128 PRO C C 175.83 0.01 . 985 128 128 PRO CA C 54.84 0.01 . 986 129 129 LYS H H 8.36 0.23 . 987 129 129 LYS HA H 4.32 0.23 . 988 129 129 LYS C C 175.37 0.01 . 989 129 129 LYS CA C 57.18 0.01 . 990 129 129 LYS N N 122.47 0.10 . 991 130 130 ALA H H 7.78 0.22 . 992 130 130 ALA HA H 4.04 0.02 . 993 130 130 ALA C C 174.61 0.01 . 994 130 130 ALA CA C 54.99 0.01 . 995 130 130 ALA N N 121.62 0.57 . 996 131 131 TRP H H 8.15 0.22 . 997 131 131 TRP HA H 3.97 0.01 . 998 131 131 TRP HE3 H 7.66 0.02 . 999 131 131 TRP HZ2 H 7.76 0.02 . 1000 131 131 TRP HZ3 H 6.64 0.02 . 1001 131 131 TRP C C 175.40 0.01 . 1002 131 131 TRP CA C 61.01 0.01 . 1003 131 131 TRP CB C 32.06 0.01 . 1004 131 131 TRP N N 122.29 0.06 . 1005 132 132 GLN H H 8.07 0.31 . 1006 132 132 GLN C C 175.48 0.01 . 1007 132 132 GLN CA C 54.91 0.01 . 1008 132 132 GLN CB C 35.61 0.01 . 1009 132 132 GLN N N 127.40 0.50 . 1010 133 133 GLN H H 8.01 0.10 . 1011 133 133 GLN HA H 4.14 0.03 . 1012 133 133 GLN C C 175.82 0.01 . 1013 133 133 GLN CA C 54.92 0.45 . 1014 133 133 GLN CB C 41.36 0.01 . 1015 133 133 GLN CG C 32.87 0.01 . 1016 133 133 GLN N N 121.47 1.22 . 1017 134 134 ALA H H 8.20 0.12 . 1018 134 134 ALA HA H 3.94 0.11 . 1019 134 134 ALA C C 176.41 0.01 . 1020 134 134 ALA CA C 52.26 0.01 . 1021 134 134 ALA N N 122.77 0.89 . 1022 135 135 TRP H H 7.73 0.13 . 1023 135 135 TRP HA H 4.01 0.58 . 1024 135 135 TRP HD1 H 7.04 0.14 . 1025 135 135 TRP HE1 H 9.92 0.01 . 1026 135 135 TRP HE3 H 7.26 0.02 . 1027 135 135 TRP HZ2 H 7.17 0.02 . 1028 135 135 TRP HZ3 H 6.52 0.01 . 1029 135 135 TRP HH2 H 6.87 0.01 . 1030 135 135 TRP N N 120.35 0.42 . 1031 135 135 TRP NE1 N 129.58 0.01 . 1032 136 136 ARG H H 8.21 0.04 . 1033 136 136 ARG HA H 3.27 0.02 . 1034 136 136 ARG HB2 H 1.98 0.02 . 1035 136 136 ARG HB3 H 1.62 0.02 . 1036 136 136 ARG HD2 H 1.78 0.01 . 1037 136 136 ARG HD3 H 1.63 0.01 . 1038 136 136 ARG C C 176.88 0.01 . 1039 136 136 ARG CA C 58.56 0.01 . 1040 136 136 ARG CB C 29.32 0.01 . 1041 136 136 ARG CD C 42.93 0.01 . 1042 136 136 ARG N N 118.22 0.35 . 1043 137 137 ALA H H 7.44 0.02 . 1044 137 137 ALA HA H 4.00 0.02 . 1045 137 137 ALA C C 176.75 0.01 . 1046 137 137 ALA CA C 52.49 0.01 . 1047 137 137 ALA CB C 17.72 0.30 . 1048 137 137 ALA N N 118.96 0.18 . 1049 138 138 ARG H H 6.98 0.01 . 1050 138 138 ARG HA H 4.02 0.04 . 1051 138 138 ARG HB2 H 1.34 0.01 . 1052 138 138 ARG HB3 H 1.44 0.01 . 1053 138 138 ARG C C 174.20 0.01 . 1054 138 138 ARG CA C 55.77 0.01 . 1055 138 138 ARG CB C 28.87 0.13 . 1056 138 138 ARG CG C 26.16 0.01 . 1057 138 138 ARG CD C 42.93 0.01 . 1058 138 138 ARG N N 117.58 0.19 . 1059 139 139 ARG H H 7.12 0.03 . 1060 139 139 ARG HA H 3.69 0.01 . 1061 139 139 ARG HB2 H 1.07 0.01 . 1062 139 139 ARG HB3 H 1.34 0.01 . 1063 139 139 ARG HG2 H 1.13 0.02 . 1064 139 139 ARG HG3 H 1.08 0.02 . 1065 139 139 ARG N N 125.87 0.20 . stop_ save_ save_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Ada _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 1 221 1 DT H1' H 5.97 0.02 . 2 221 1 DT H2' H 2.46 0.02 . 3 221 1 DT H2'' H 2.11 0.02 . 4 221 1 DT H3' H 4.63 0.02 . 5 221 1 DT H4' H 4.63 0.02 . 6 221 1 DT H5' H 3.60 0.02 . 7 221 1 DT H5'' H 3.98 0.02 . 8 221 1 DT H6 H 7.38 0.02 . 9 221 1 DT H71 H 1.57 0.02 . 10 221 1 DT H72 H 1.57 0.02 . 11 221 1 DT H73 H 1.57 0.02 . 12 222 2 DC H1' H 6.17 0.02 . 13 222 2 DC H2' H 2.49 0.02 . 14 222 2 DC H2'' H 1.97 0.02 . 15 222 2 DC H3' H 4.81 0.02 . 16 222 2 DC H5 H 5.67 0.02 . 17 222 2 DC H6 H 7.57 0.02 . 18 223 3 DT H1' H 5.80 0.02 . 19 223 3 DT H2' H 2.43 0.02 . 20 223 3 DT H2'' H 1.26 0.02 . 21 223 3 DT H3' H 4.87 0.02 . 22 223 3 DT H6 H 6.04 0.02 . 23 223 3 DT H71 H 1.33 0.02 . 24 223 3 DT H72 H 1.33 0.02 . 25 223 3 DT H73 H 1.33 0.02 . 26 224 4 DT H1' H 5.50 0.02 . 27 224 4 DT H2'' H 2.28 0.02 . 28 224 4 DT H6 H 7.21 0.02 . 29 224 4 DT H71 H 1.44 0.02 . 30 224 4 DT H72 H 1.44 0.02 . 31 224 4 DT H73 H 1.44 0.02 . 32 225 5 DG H1' H 5.70 0.02 . 33 225 5 DG H2' H 2.50 0.02 . 34 225 5 DG H2'' H 2.03 0.02 . 35 225 5 DG H8 H 7.57 0.02 . 36 226 6 DC H1' H 5.41 0.02 . 37 226 6 DC H2' H 2.08 0.02 . 38 226 6 DC H2'' H 1.56 0.02 . 39 226 6 DC H5 H 5.13 0.02 . 40 226 6 DC H6 H 6.78 0.02 . 41 227 7 DG H1' H 6.08 0.02 . 42 227 7 DG H2' H 2.49 0.02 . 43 227 7 DG H2'' H 2.40 0.02 . 44 227 7 DG H3' H 4.73 0.02 . 45 227 7 DG H8 H 7.61 0.02 . 46 228 8 DC H1' H 5.68 0.02 . 47 228 8 DC H2' H 2.30 0.02 . 48 228 8 DC H2'' H 1.82 0.02 . 49 228 8 DC H3' H 4.50 0.02 . 50 228 8 DC H5 H 4.99 0.02 . 51 228 8 DC H6 H 7.08 0.02 . 52 229 9 DT H1' H 5.86 0.02 . 53 229 9 DT H2' H 2.42 0.02 . 54 229 9 DT H2'' H 1.96 0.02 . 55 229 9 DT H3' H 4.67 0.02 . 56 229 9 DT H6 H 7.19 0.02 . 57 229 9 DT H71 H 1.33 0.02 . 58 229 9 DT H72 H 1.33 0.02 . 59 229 9 DT H73 H 1.33 0.02 . 60 230 10 DT H1' H 5.83 0.02 . 61 230 10 DT H2' H 2.41 0.02 . 62 230 10 DT H2'' H 1.91 0.02 . 63 230 10 DT H6 H 7.22 0.02 . 64 230 10 DT H71 H 1.46 0.02 . 65 230 10 DT H72 H 1.46 0.02 . 66 230 10 DT H73 H 1.46 0.02 . 67 231 11 DT H1' H 5.52 0.02 . 68 231 11 DT H2' H 1.66 0.02 . 69 231 11 DT H2'' H 2.03 0.02 . 70 231 11 DT H6 H 7.08 0.02 . 71 231 11 DT H71 H 1.46 0.01 . 72 231 11 DT H72 H 1.46 0.01 . 73 231 11 DT H73 H 1.46 0.01 . 74 232 12 DA H1' H 5.59 0.02 . 75 232 12 DA H2' H 2.65 0.02 . 76 232 12 DA H2'' H 2.63 0.02 . 77 232 12 DA H3' H 4.86 0.02 . 78 232 12 DA H8 H 8.02 0.02 . 79 233 13 DA H1' H 6.03 0.02 . 80 233 13 DA H2' H 2.27 0.02 . 81 233 13 DA H2'' H 2.62 0.02 . 82 233 13 DA H8 H 8.10 0.02 . 83 234 14 DT H2' H 2.68 0.02 . 84 234 14 DT H3' H 4.64 0.02 . 85 234 14 DT H6 H 6.12 0.02 . 86 234 14 DT H71 H 1.11 0.02 . 87 234 14 DT H72 H 1.11 0.02 . 88 234 14 DT H73 H 1.11 0.02 . 89 235 15 DT H1' H 5.94 0.02 . 90 235 15 DT H2' H 2.11 0.02 . 91 235 15 DT H2'' H 2.42 0.02 . 92 235 15 DT H3' H 4.61 0.02 . 93 235 15 DT H6 H 7.37 0.02 . 94 235 15 DT H71 H 1.33 0.02 . 95 235 15 DT H72 H 1.33 0.02 . 96 235 15 DT H73 H 1.33 0.02 . 97 236 16 DT H1' H 5.78 0.02 . 98 236 16 DT H2' H 2.30 0.02 . 99 236 16 DT H2'' H 1.88 0.02 . 100 236 16 DT H3' H 4.73 0.02 . 101 236 16 DT H4' H 3.98 0.02 . 102 236 16 DT H6 H 7.05 0.02 . 103 236 16 DT H71 H 1.51 0.02 . 104 236 16 DT H72 H 1.51 0.02 . 105 236 16 DT H73 H 1.51 0.02 . 106 237 17 DG H1' H 5.74 0.02 . 107 237 17 DG H2' H 2.43 0.02 . 108 237 17 DG H2'' H 2.53 0.02 . 109 237 17 DG H3' H 4.82 0.02 . 110 237 17 DG H4' H 4.18 0.02 . 111 237 17 DG H8 H 7.71 0.02 . 112 238 18 DC H1' H 6.02 0.02 . 113 238 18 DC H2' H 1.95 0.02 . 114 238 18 DC H2'' H 2.03 0.02 . 115 238 18 DC H3' H 4.27 0.02 . 116 238 18 DC H4' H 3.89 0.02 . 117 238 18 DC H5 H 5.34 0.02 . 118 238 18 DC H6 H 7.30 0.02 . stop_ save_ save_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Ada _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 1 190 1 DG H1' H 5.74 0.02 . 2 190 1 DG H2' H 2.34 0.02 . 3 190 1 DG H2'' H 2.53 0.02 . 4 190 1 DG H3' H 4.63 0.02 . 5 190 1 DG H5'' H 3.49 0.02 . 6 190 1 DG H8 H 7.72 0.02 . 7 191 2 DC H1' H 5.21 0.02 . 8 191 2 DC H2' H 1.78 0.02 . 9 191 2 DC H2'' H 2.09 0.02 . 10 191 2 DC H5 H 5.27 0.02 . 11 191 2 DC H6 H 7.21 0.02 . 12 192 3 DA H1' H 5.78 0.02 . 13 192 3 DA H2' H 2.78 0.02 . 14 192 3 DA H2'' H 2.57 0.02 . 15 192 3 DA H8 H 8.01 0.02 . 16 193 4 DA H1' H 5.76 0.02 . 17 193 4 DA H2' H 2.75 0.02 . 18 193 4 DA H2'' H 2.41 0.02 . 19 193 4 DA H8 H 7.81 0.02 . 20 194 5 DA H1' H 5.89 0.02 . 21 194 5 DA H2' H 2.71 0.02 . 22 194 5 DA H2'' H 2.30 0.02 . 23 194 5 DA H3' H 4.77 0.02 . 24 194 5 DA H8 H 7.83 0.02 . 25 195 6 DT H1' H 5.57 0.02 . 26 195 6 DT H2' H 2.14 0.02 . 27 195 6 DT H2'' H 1.74 0.02 . 28 195 6 DT H6 H 6.77 0.02 . 29 195 6 DT H71 H 0.98 0.02 . 30 195 6 DT H72 H 0.98 0.02 . 31 195 6 DT H73 H 0.98 0.02 . 32 196 7 DT H1' H 5.60 0.02 . 33 196 7 DT H2' H 2.08 0.02 . 34 196 7 DT H2'' H 1.94 0.02 . 35 196 7 DT H6 H 6.98 0.02 . 36 196 7 DT H71 H 1.37 0.02 . 37 196 7 DT H72 H 1.37 0.02 . 38 196 7 DT H73 H 1.37 0.02 . 39 197 8 DA H1' H 5.49 0.02 . 40 197 8 DA H2' H 2.57 0.02 . 41 197 8 DA H2'' H 2.27 0.02 . 42 197 8 DA H8 H 7.82 0.02 . 43 198 9 DA H1' H 5.49 0.02 . 44 198 9 DA H2' H 2.50 0.02 . 45 198 9 DA H2'' H 2.03 0.02 . 46 198 9 DA H8 H 7.56 0.02 . 47 199 10 DA H1' H 5.83 0.02 . 48 199 10 DA H2' H 2.44 0.02 . 49 199 10 DA H2'' H 2.66 0.02 . 50 199 10 DA H8 H 7.75 0.02 . 51 200 11 DG H1' H 5.36 0.02 . 52 200 11 DG H2' H 0.63 0.02 . 53 200 11 DG H2'' H 2.03 0.02 . 54 200 11 DG H8 H 6.38 0.02 . 55 201 12 DC H1' H 5.66 0.02 . 56 201 12 DC H2' H 2.28 0.02 . 57 201 12 DC H2'' H 1.95 0.02 . 58 201 12 DC H5 H 5.13 0.02 . 59 201 12 DC H6 H 6.76 0.02 . 60 202 13 DG H1' H 5.56 0.02 . 61 202 13 DG H2' H 2.71 0.02 . 62 202 13 DG H2'' H 2.46 0.02 . 63 202 13 DG H3' H 4.73 0.02 . 64 202 13 DG H8 H 8.02 0.01 . 65 203 14 DC H1' H 5.62 0.02 . 66 203 14 DC H2' H 2.26 0.02 . 67 203 14 DC H2'' H 1.68 0.02 . 68 203 14 DC H3' H 4.00 0.02 . 69 203 14 DC H5 H 4.99 0.02 . 70 203 14 DC H6 H 7.08 0.02 . 71 204 15 DA H1' H 5.53 0.02 . 72 204 15 DA H2' H 2.15 0.02 . 73 204 15 DA H2'' H 2.36 0.02 . 74 204 15 DA H3' H 4.78 0.02 . 75 204 15 DA H8 H 7.78 0.02 . 76 205 16 DA H1' H 5.24 0.02 . 77 205 16 DA H2' H 2.37 0.02 . 78 205 16 DA H2'' H 2.34 0.02 . 79 205 16 DA H3' H 4.77 0.02 . 80 205 16 DA H8 H 7.89 0.02 . 81 206 17 DG H1' H 5.54 0.02 . 82 206 17 DG H2' H 2.31 0.02 . 83 206 17 DG H2'' H 2.47 0.02 . 84 206 17 DG H3' H 4.75 0.02 . 85 206 17 DG H8 H 7.52 0.02 . 86 207 18 DA H1' H 6.10 0.02 . 87 207 18 DA H2' H 2.33 0.02 . 88 207 18 DA H2'' H 2.23 0.02 . 89 207 18 DA H3' H 4.02 0.02 . 90 207 18 DA H8 H 7.84 0.02 . stop_ save_