data_27876 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR resonance assignment for the GSPII-C domain of PilF from Thermus thermophilus in complex with c-di-GMP ; _BMRB_accession_number 27876 _BMRB_flat_file_name bmr27876.str _Entry_type original _Submission_date 2019-04-10 _Accession_date 2019-04-10 _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 Keller Heiko . . 2 Duchardt-Ferner Elke . . 3 Woehnert Jens . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1128 "13C chemical shifts" 858 "15N chemical shifts" 178 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-01-10 update BMRB 'update entry citation' 2019-08-14 original author 'original release' stop_ _Original_release_date 2019-04-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR resonance assignments for the GSPII-C domain of the PilF ATPase from Thermus thermophilus in complex with c-di-GMP ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31372934 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Keller Heiko . . 2 Kruse Kerstin . . 3 Averhoff Beate . . 4 Duchardt-Ferner Elke . . 5 Woehnert Jens . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 13 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 361 _Page_last 366 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PilF 294-482 + c-di-GMP' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PilF 294-482' $PilF_294-482 c-di-GMP $entity_C2E stop_ _System_molecular_weight 21913 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'ligand bound complex' save_ ######################## # Monomeric polymers # ######################## save_PilF_294-482 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PilF_294-482 _Molecular_mass 21223 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 191 _Mol_residue_sequence ; GSLFRRAYPQKNRLGEVLVQ EGKLSREALKEALEVQKGLP RAKPLGEILVELGLARPEDV EEALQKQRRGGGRLEDTLVQ SGKLRPEALAQAVATQLGYP YVDPEEDPPDPGAPLLLPED LCRRYGVFPHRLEGNRLVLL MKDPRNILALDDVRLALKRK GLNYEVAPAVATEAAITKLI ERFYGKAELSE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 LEU 4 PHE 5 ARG 6 ARG 7 ALA 8 TYR 9 PRO 10 GLN 11 LYS 12 ASN 13 ARG 14 LEU 15 GLY 16 GLU 17 VAL 18 LEU 19 VAL 20 GLN 21 GLU 22 GLY 23 LYS 24 LEU 25 SER 26 ARG 27 GLU 28 ALA 29 LEU 30 LYS 31 GLU 32 ALA 33 LEU 34 GLU 35 VAL 36 GLN 37 LYS 38 GLY 39 LEU 40 PRO 41 ARG 42 ALA 43 LYS 44 PRO 45 LEU 46 GLY 47 GLU 48 ILE 49 LEU 50 VAL 51 GLU 52 LEU 53 GLY 54 LEU 55 ALA 56 ARG 57 PRO 58 GLU 59 ASP 60 VAL 61 GLU 62 GLU 63 ALA 64 LEU 65 GLN 66 LYS 67 GLN 68 ARG 69 ARG 70 GLY 71 GLY 72 GLY 73 ARG 74 LEU 75 GLU 76 ASP 77 THR 78 LEU 79 VAL 80 GLN 81 SER 82 GLY 83 LYS 84 LEU 85 ARG 86 PRO 87 GLU 88 ALA 89 LEU 90 ALA 91 GLN 92 ALA 93 VAL 94 ALA 95 THR 96 GLN 97 LEU 98 GLY 99 TYR 100 PRO 101 TYR 102 VAL 103 ASP 104 PRO 105 GLU 106 GLU 107 ASP 108 PRO 109 PRO 110 ASP 111 PRO 112 GLY 113 ALA 114 PRO 115 LEU 116 LEU 117 LEU 118 PRO 119 GLU 120 ASP 121 LEU 122 CYS 123 ARG 124 ARG 125 TYR 126 GLY 127 VAL 128 PHE 129 PRO 130 HIS 131 ARG 132 LEU 133 GLU 134 GLY 135 ASN 136 ARG 137 LEU 138 VAL 139 LEU 140 LEU 141 MET 142 LYS 143 ASP 144 PRO 145 ARG 146 ASN 147 ILE 148 LEU 149 ALA 150 LEU 151 ASP 152 ASP 153 VAL 154 ARG 155 LEU 156 ALA 157 LEU 158 LYS 159 ARG 160 LYS 161 GLY 162 LEU 163 ASN 164 TYR 165 GLU 166 VAL 167 ALA 168 PRO 169 ALA 170 VAL 171 ALA 172 THR 173 GLU 174 ALA 175 ALA 176 ILE 177 THR 178 LYS 179 LEU 180 ILE 181 GLU 182 ARG 183 PHE 184 TYR 185 GLY 186 LYS 187 ALA 188 GLU 189 LEU 190 SER 191 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_C2E _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_C2E (9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one))" _BMRB_code C2E _PDB_code C2E _Molecular_mass 690.411 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P1 P1 P . 0 . ? O2P O2P O . 0 . ? O1P O1P O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? P11 P11 P . 0 . ? O21 O21 O . 0 . ? O11 O11 O . 0 . ? O5A O5A O . 0 . ? C5A C5A C . 0 . ? C4A C4A C . 0 . ? O4A O4A O . 0 . ? C3A C3A C . 0 . ? O3A O3A O . 0 . ? C2A C2A C . 0 . ? O2A O2A O . 0 . ? C1A C1A C . 0 . ? N91 N91 N . 0 . ? C81 C81 C . 0 . ? N71 N71 N . 0 . ? C51 C51 C . 0 . ? C61 C61 C . 0 . ? O61 O61 O . 0 . ? N11 N11 N . 0 . ? C21 C21 C . 0 . ? N21 N21 N . 0 . ? N31 N31 N . 0 . ? C41 C41 C . 0 . ? HO2P HO2P H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN1 HN1 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? HO21 HO21 H . 0 . ? H511 H511 H . 0 . ? H512 H512 H . 0 . ? H4A H4A H . 0 . ? H3A H3A H . 0 . ? H2A H2A H . 0 . ? HO2A HO2A H . 0 . ? H1A H1A H . 0 . ? H81 H81 H . 0 . ? HN11 HN11 H . 0 . ? HN24 HN24 H . 0 . ? HN23 HN23 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 P1 O2P ? ? DOUB O1P P1 ? ? SING O5' P1 ? ? SING C5' O5' ? ? SING C4' O4' ? ? SING C4' C5' ? ? SING C3' C4' ? ? SING O3' P11 ? ? SING O3' C3' ? ? SING C2' C3' ? ? SING C2' C1' ? ? SING O2' C2' ? ? SING C1' O4' ? ? SING C1' N9 ? ? SING N9 C4 ? ? SING N9 C8 ? ? DOUB C8 N7 ? ? SING C5 N7 ? ? SING C5 C6 ? ? DOUB C6 O6 ? ? SING N1 C6 ? ? SING C2 N1 ? ? SING N2 C2 ? ? DOUB N3 C2 ? ? SING N3 C4 ? ? DOUB C4 C5 ? ? SING P11 O21 ? ? SING P11 O5A ? ? DOUB O11 P11 ? ? SING C5A O5A ? ? SING C5A C4A ? ? SING C4A O4A ? ? SING C4A C3A ? ? SING O4A C1A ? ? SING C3A C2A ? ? SING O3A C3A ? ? SING O3A P1 ? ? SING C2A O2A ? ? SING C1A C2A ? ? SING C1A N91 ? ? SING N91 C41 ? ? DOUB C81 N71 ? ? SING C81 N91 ? ? SING N71 C51 ? ? DOUB C51 C41 ? ? SING C51 C61 ? ? DOUB C61 O61 ? ? SING C61 N11 ? ? SING C21 N11 ? ? SING C21 N21 ? ? DOUB N31 C21 ? ? SING C41 N31 ? ? SING O2P HO2P ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING C4' H4' ? ? SING C3' H3' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' H1' ? ? SING C8 H8 ? ? SING N1 HN1 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING O21 HO21 ? ? SING C5A H511 ? ? SING C5A H512 ? ? SING C4A H4A ? ? SING C3A H3A ? ? SING C2A H2A ? ? SING O2A HO2A ? ? SING C1A H1A ? ? SING C81 H81 ? ? SING N11 HN11 ? ? SING N21 HN24 ? ? SING N21 HN23 ? ? 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 _Strain _Gene_mnemonic $PilF_294-482 'Thermus thermophilus' 274 Bacteria . Thermus thermophilus HB27 pilF 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 $PilF_294-482 'recombinant technology' . Thermus thermophilus HB27 pET-11a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PilF_294-482 483 uM '[U-13C; U-15N]' $entity_C2E 725 uM 'natural abundance' Bis-Tris 50 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' D2O 7.5 % 'natural abundance' DSS 200 uM 'natural abundance' beta-mercaptoethanol 1 mM 'natural abundance' stop_ save_ save_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PilF_294-482 471 uM [U-15N] $entity_C2E 709 uM 'natural abundance' Bis-Tris 50 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' D2O 7.5 % 'natural abundance' DSS 200 uM 'natural abundance' beta-mercaptoethanol 1 mM 'natural abundance' stop_ save_ save_15N-Val _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PilF_294-482 148 uM [U-15N]-Val $entity_C2E 222 uM 'natural abundance' Bis-Tris 50 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' D2O 7.5 % 'natural abundance' DSS 200 uM 'natural abundance' beta-mercaptoethanol 1 mM 'natural abundance' stop_ save_ save_15N-Lys _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PilF_294-482 238 uM [U-15N]-Lys $entity_C2E 348 uM 'natural abundance' Bis-Tris 50 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' D2O 7.5 % 'natural abundance' DSS 200 uM 'natural abundance' beta-mercaptoethanol 1 mM 'natural abundance' stop_ save_ save_13C1-Pro_15N-Arg _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PilF_294-482 148 uM '[U-13C-CO]-Pro [U-15N]-Arg' $entity_C2E 222 uM 'natural abundance' Bis-Tris 50 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' D2O 7.5 % 'natural abundance' DSS 200 uM 'natural abundance' beta-mercaptoethanol 1 mM 'natural abundance' stop_ save_ save_13C5-Pro_15N-Leu_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PilF_294-482 292 uM '[U-13C; U-15N]-Pro [U-15N]-Leu' $entity_C2E 470 uM 'natural abundance' Bis-Tris 50 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' D2O 100 % 'natural abundance' DSS 200 uM 'natural abundance' beta-mercaptoethanol 1 mM 'natural abundance' stop_ save_ save_13C5-Pro_15N-Leu_H2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PilF_294-482 83 uM '[U-13C; U-15N]-Pro [U-15N]-Leu' $entity_C2E 125 uM 'natural abundance' Bis-Tris 50 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' D2O 7.5 % 'natural abundance' DSS 200 uM 'natural abundance' beta-mercaptoethanol 1 mM 'natural abundance' stop_ save_ save_13C1-Pro_15N-Tyr _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PilF_294-482 148 uM '[U-13C-CO]-Pro [U-15N]-Arg' $entity_C2E 222 uM 'natural abundance' Bis-Tris 50 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' D2O 7.5 % 'natural abundance' DSS 200 uM 'natural abundance' beta-mercaptoethanol 1 mM 'natural abundance' stop_ save_ save_13C15N-c-di-GMP_H2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PilF_294-482 400 uM '[U-13C; U-15N]' $entity_C2E 509 uM 'natural abundance' Bis-Tris 50 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' D2O 7.5 % 'natural abundance' DSS 200 uM 'natural abundance' beta-mercaptoethanol 1 mM 'natural abundance' stop_ save_ save_13C15N-c-di-GMP_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PilF_294-482 400 uM '[U-13C; U-15N]' $entity_C2E 509 uM 'natural abundance' Bis-Tris 50 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' D2O 100 % 'natural abundance' DSS 200 uM 'natural abundance' beta-mercaptoethanol 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_700 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_950 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $13C15N save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C15N save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $13C15N save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C15N save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C15N save_ save_3D_HN(CO)CACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $13C15N save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $13C15N save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $13C15N save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $13C15N save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C15N save_ save_2D_1H-13C_HSQC_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $13C15N save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $13C15N save_ save_2D_1H-13C_HSQC_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $13C15N save_ save_3D_1H-13C_NOESY_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $13C15N save_ save_2D_1H-15N_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N save_ save_3D_1H-15N_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N save_ save_2D_1H-13C_HSQC_aromatic_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $13C15N-c-di-GMP_H2O save_ save_3D_1H-13C_NOESY_aromatic_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $13C15N-c-di-GMP_H2O save_ save_3D_1H-13C_NOESY_aliphatic_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $13C15N-c-di-GMP_H2O save_ save_2D_1H-13C_HSQC_aliphatic_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $13C15N-c-di-GMP_D2O save_ save_2D_1H-13C_HSQC_aromatic_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $13C15N-c-di-GMP_D2O save_ save_3D_HCCH-COSY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $13C15N-c-di-GMP_D2O save_ save_3D_H(C)N_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)N' _Sample_label $13C15N-c-di-GMP_D2O save_ save_2D_1H-15N_HSQC_24 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N-Val save_ save_2D_1H-15N_HSQC_25 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N-Lys save_ save_2D_1H-15N_HSQC_26 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $13C1-Pro_15N-Tyr save_ save_1D_H(NCO)_27 _Saveframe_category NMR_applied_experiment _Experiment_name '1D H(NCO)' _Sample_label $13C1-Pro_15N-Tyr save_ save_2D_1H-15N_HSQC_28 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $13C1-Pro_15N-Arg save_ save_1D_H(NCO)_29 _Saveframe_category NMR_applied_experiment _Experiment_name '1D H(NCO)' _Sample_label $13C1-Pro_15N-Arg save_ save_2D_1H-13C_HSQC_aliphatic_30 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $13C5-Pro_15N-Leu_D2O save_ save_3D_1H-13C_NOESY_aliphatic_31 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $13C5-Pro_15N-Leu_D2O save_ save_3D_HCCH-COSY_32 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $13C5-Pro_15N-Leu_D2O save_ save_3D_HCCH-TOCSY_33 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C5-Pro_15N-Leu_D2O save_ save_2D_1H-15N_HSQC_34 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $13C5-Pro_15N-Leu_H2O save_ save_1D_H(NCO)_35 _Saveframe_category NMR_applied_experiment _Experiment_name '1D H(NCO)' _Sample_label $13C5-Pro_15N-Leu_H2O 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' 0.2 . M pH 5.8 . pH pressure 1 . atm temperature 318 . 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_ _Software_label $TOPSPIN $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HN(CA)CO' '3D HNCA' '3D HNCACB' '3D HN(CO)CACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '2D 1H-13C HSQC aromatic' '3D 1H-13C NOESY aromatic' '2D 1H-13C HSQC aliphatic' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $13C15N $15N stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PilF 294-482' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 LEU H H 8.278 0.020 1 2 3 3 LEU HA H 4.273 0.020 1 3 3 3 LEU HB2 H 1.514 0.020 2 4 3 3 LEU HB3 H 1.441 0.020 2 5 3 3 LEU HG H 1.525 0.020 1 6 3 3 LEU HD1 H 0.867 0.020 2 7 3 3 LEU HD2 H 0.817 0.020 2 8 3 3 LEU CA C 55.000 0.3 1 9 3 3 LEU CB C 42.468 0.3 1 10 3 3 LEU CG C 27.001 0.3 1 11 3 3 LEU CD1 C 24.749 0.3 1 12 3 3 LEU CD2 C 23.714 0.3 1 13 3 3 LEU N N 124.174 0.3 1 14 4 4 PHE H H 8.062 0.020 1 15 4 4 PHE HA H 4.605 0.020 1 16 4 4 PHE HB2 H 2.995 0.020 2 17 4 4 PHE HB3 H 3.114 0.020 2 18 4 4 PHE HD1 H 7.235 0.020 1 19 4 4 PHE HD2 H 7.235 0.020 1 20 4 4 PHE C C 175.281 0.3 1 21 4 4 PHE CA C 57.510 0.3 1 22 4 4 PHE CB C 39.529 0.3 1 23 4 4 PHE CD1 C 132.074 0.3 1 24 4 4 PHE CD2 C 132.074 0.3 1 25 4 4 PHE N N 120.402 0.3 1 26 5 5 ARG H H 8.038 0.020 1 27 5 5 ARG HA H 4.283 0.020 1 28 5 5 ARG HB2 H 1.773 0.020 2 29 5 5 ARG HB3 H 1.668 0.020 2 30 5 5 ARG HG2 H 1.549 0.020 1 31 5 5 ARG HG3 H 1.549 0.020 1 32 5 5 ARG HD2 H 3.199 0.020 2 33 5 5 ARG HD3 H 3.155 0.020 2 34 5 5 ARG C C 175.498 0.3 1 35 5 5 ARG CA C 55.866 0.3 1 36 5 5 ARG CB C 31.063 0.3 1 37 5 5 ARG CG C 27.095 0.3 1 38 5 5 ARG CD C 43.437 0.3 1 39 5 5 ARG N N 122.704 0.3 1 40 6 6 ARG H H 8.079 0.020 1 41 6 6 ARG HA H 4.223 0.020 1 42 6 6 ARG HB2 H 1.739 0.020 2 43 6 6 ARG HB3 H 1.682 0.020 2 44 6 6 ARG HG2 H 1.555 0.020 1 45 6 6 ARG HG3 H 1.555 0.020 1 46 6 6 ARG HD2 H 3.167 0.020 1 47 6 6 ARG HD3 H 3.167 0.020 1 48 6 6 ARG C C 175.331 0.3 1 49 6 6 ARG CA C 55.959 0.3 1 50 6 6 ARG CB C 30.930 0.3 1 51 6 6 ARG CG C 27.161 0.3 1 52 6 6 ARG CD C 43.437 0.3 1 53 6 6 ARG N N 122.088 0.3 1 54 7 7 ALA H H 8.080 0.020 1 55 7 7 ALA HA H 4.308 0.020 1 56 7 7 ALA HB H 1.281 0.020 1 57 7 7 ALA C C 176.746 0.3 1 58 7 7 ALA CA C 52.016 0.3 1 59 7 7 ALA CB C 19.698 0.3 1 60 7 7 ALA N N 124.672 0.3 1 61 8 8 TYR H H 8.151 0.020 1 62 8 8 TYR HA H 4.742 0.020 1 63 8 8 TYR HB2 H 3.000 0.020 2 64 8 8 TYR HB3 H 2.812 0.020 2 65 8 8 TYR HD1 H 7.162 0.020 1 66 8 8 TYR HD2 H 7.162 0.020 1 67 8 8 TYR HE1 H 6.797 0.020 1 68 8 8 TYR HE2 H 6.797 0.020 1 69 8 8 TYR CA C 55.995 0.3 1 70 8 8 TYR CB C 38.204 0.3 1 71 8 8 TYR CD1 C 133.411 0.3 1 72 8 8 TYR CD2 C 133.411 0.3 1 73 8 8 TYR CE1 C 118.285 0.3 1 74 8 8 TYR CE2 C 118.285 0.3 1 75 8 8 TYR N N 120.091 0.3 1 76 9 9 PRO HA H 4.407 0.020 1 77 9 9 PRO HB2 H 2.277 0.020 2 78 9 9 PRO HB3 H 1.893 0.020 2 79 9 9 PRO HG2 H 1.995 0.020 1 80 9 9 PRO HG3 H 1.995 0.020 1 81 9 9 PRO HD2 H 3.750 0.020 2 82 9 9 PRO HD3 H 3.604 0.020 2 83 9 9 PRO C C 176.718 0.3 1 84 9 9 PRO CA C 63.300 0.3 1 85 9 9 PRO CB C 31.951 0.3 1 86 9 9 PRO CG C 27.415 0.3 1 87 9 9 PRO CD C 50.629 0.3 1 88 10 10 GLN H H 8.308 0.020 1 89 10 10 GLN HA H 4.153 0.020 1 90 10 10 GLN HB2 H 2.063 0.020 2 91 10 10 GLN HB3 H 1.984 0.020 2 92 10 10 GLN HG2 H 2.365 0.020 1 93 10 10 GLN HG3 H 2.365 0.020 1 94 10 10 GLN C C 176.040 0.3 1 95 10 10 GLN CA C 56.734 0.3 1 96 10 10 GLN CB C 29.474 0.3 1 97 10 10 GLN CG C 33.956 0.3 1 98 10 10 GLN N N 120.161 0.3 1 99 11 11 LYS H H 8.131 0.020 1 100 11 11 LYS HA H 4.247 0.020 1 101 11 11 LYS HB2 H 1.764 0.020 1 102 11 11 LYS HB3 H 1.764 0.020 1 103 11 11 LYS HG2 H 1.364 0.020 1 104 11 11 LYS HG3 H 1.364 0.020 1 105 11 11 LYS HD2 H 1.636 0.020 1 106 11 11 LYS HD3 H 1.636 0.020 1 107 11 11 LYS HE2 H 2.957 0.020 1 108 11 11 LYS HE3 H 2.957 0.020 1 109 11 11 LYS C C 175.594 0.3 1 110 11 11 LYS CA C 56.443 0.3 1 111 11 11 LYS CB C 33.001 0.3 1 112 11 11 LYS CG C 24.724 0.3 1 113 11 11 LYS CD C 29.089 0.3 1 114 11 11 LYS CE C 42.224 0.3 1 115 11 11 LYS N N 119.925 0.3 1 116 12 12 ASN H H 8.252 0.020 1 117 12 12 ASN HA H 4.746 0.020 1 118 12 12 ASN HB2 H 2.706 0.020 2 119 12 12 ASN HB3 H 2.539 0.020 2 120 12 12 ASN C C 175.123 0.3 1 121 12 12 ASN CA C 52.740 0.3 1 122 12 12 ASN CB C 40.012 0.3 1 123 12 12 ASN N N 118.519 0.3 1 124 13 13 ARG H H 8.092 0.020 1 125 13 13 ARG HA H 4.120 0.020 1 126 13 13 ARG HB2 H 1.329 0.020 2 127 13 13 ARG HB3 H 1.224 0.020 2 128 13 13 ARG HG2 H 1.701 0.020 2 129 13 13 ARG HG3 H 1.498 0.020 2 130 13 13 ARG HD2 H 2.743 0.020 2 131 13 13 ARG HD3 H 2.139 0.020 2 132 13 13 ARG C C 175.901 0.3 1 133 13 13 ARG CA C 56.385 0.3 1 134 13 13 ARG CB C 30.491 0.3 1 135 13 13 ARG CG C 27.097 0.3 1 136 13 13 ARG CD C 43.405 0.3 1 137 13 13 ARG N N 120.180 0.3 1 138 14 14 LEU H H 9.430 0.020 1 139 14 14 LEU HA H 3.653 0.020 1 140 14 14 LEU HB2 H 1.787 0.020 2 141 14 14 LEU HB3 H 1.647 0.020 2 142 14 14 LEU HG H 1.438 0.020 1 143 14 14 LEU HD1 H 0.705 0.020 2 144 14 14 LEU HD2 H 0.689 0.020 2 145 14 14 LEU C C 178.160 0.3 1 146 14 14 LEU CA C 59.046 0.3 1 147 14 14 LEU CB C 43.046 0.3 1 148 14 14 LEU CG C 26.764 0.3 1 149 14 14 LEU CD1 C 26.764 0.3 1 150 14 14 LEU CD2 C 24.250 0.3 1 151 14 14 LEU N N 122.005 0.3 1 152 15 15 GLY H H 9.709 0.020 1 153 15 15 GLY HA2 H 4.087 0.020 2 154 15 15 GLY HA3 H 3.310 0.020 2 155 15 15 GLY C C 174.915 0.3 1 156 15 15 GLY CA C 48.576 0.3 1 157 15 15 GLY N N 105.988 0.3 1 158 16 16 GLU H H 7.308 0.020 1 159 16 16 GLU HA H 3.920 0.020 1 160 16 16 GLU HB2 H 2.168 0.020 2 161 16 16 GLU HB3 H 2.027 0.020 2 162 16 16 GLU HG2 H 2.587 0.020 1 163 16 16 GLU HG3 H 2.587 0.020 1 164 16 16 GLU C C 179.547 0.3 1 165 16 16 GLU CA C 58.870 0.3 1 166 16 16 GLU CB C 29.150 0.3 1 167 16 16 GLU CG C 35.828 0.3 1 168 16 16 GLU N N 121.868 0.3 1 169 17 17 VAL H H 8.230 0.020 1 170 17 17 VAL HA H 3.608 0.020 1 171 17 17 VAL HB H 2.172 0.020 1 172 17 17 VAL HG1 H 0.908 0.020 2 173 17 17 VAL HG2 H 0.916 0.020 2 174 17 17 VAL C C 178.368 0.3 1 175 17 17 VAL CA C 66.919 0.3 1 176 17 17 VAL CB C 31.659 0.3 1 177 17 17 VAL CG1 C 21.736 0.3 1 178 17 17 VAL CG2 C 22.662 0.3 1 179 17 17 VAL N N 120.961 0.3 1 180 18 18 LEU H H 7.681 0.020 1 181 18 18 LEU HA H 3.953 0.020 1 182 18 18 LEU HB2 H 2.040 0.020 2 183 18 18 LEU HB3 H 1.161 0.020 2 184 18 18 LEU HG H 1.583 0.020 1 185 18 18 LEU HD1 H 0.633 0.020 2 186 18 18 LEU HD2 H 0.695 0.020 2 187 18 18 LEU C C 179.755 0.3 1 188 18 18 LEU CA C 58.316 0.3 1 189 18 18 LEU CB C 42.847 0.3 1 190 18 18 LEU CG C 27.177 0.3 1 191 18 18 LEU CD1 C 27.297 0.3 1 192 18 18 LEU CD2 C 23.930 0.3 1 193 18 18 LEU N N 118.310 0.3 1 194 19 19 VAL H H 8.700 0.020 1 195 19 19 VAL HA H 4.305 0.020 1 196 19 19 VAL HB H 2.126 0.020 1 197 19 19 VAL HG1 H 0.939 0.020 2 198 19 19 VAL HG2 H 0.863 0.020 2 199 19 19 VAL C C 181.336 0.3 1 200 19 19 VAL CA C 65.365 0.3 1 201 19 19 VAL CB C 32.017 0.3 1 202 19 19 VAL CG1 C 21.339 0.3 1 203 19 19 VAL CG2 C 22.331 0.3 1 204 19 19 VAL N N 121.080 0.3 1 205 20 20 GLN H H 8.595 0.020 1 206 20 20 GLN HA H 4.068 0.020 1 207 20 20 GLN HB2 H 2.266 0.020 1 208 20 20 GLN HB3 H 2.266 0.020 1 209 20 20 GLN HG2 H 2.532 0.020 1 210 20 20 GLN HG3 H 2.532 0.020 1 211 20 20 GLN C C 178.244 0.3 1 212 20 20 GLN CA C 58.970 0.3 1 213 20 20 GLN CB C 28.017 0.3 1 214 20 20 GLN CG C 34.174 0.3 1 215 20 20 GLN N N 122.366 0.3 1 216 21 21 GLU H H 7.787 0.020 1 217 21 21 GLU HA H 4.295 0.020 1 218 21 21 GLU HB2 H 2.242 0.020 2 219 21 21 GLU HB3 H 2.048 0.020 2 220 21 21 GLU HG2 H 2.590 0.020 2 221 21 21 GLU HG3 H 2.386 0.020 2 222 21 21 GLU C C 176.704 0.3 1 223 21 21 GLU CA C 56.408 0.3 1 224 21 21 GLU CB C 30.400 0.3 1 225 21 21 GLU CG C 35.738 0.3 1 226 21 21 GLU N N 115.116 0.3 1 227 22 22 GLY H H 8.085 0.020 1 228 22 22 GLY HA2 H 4.136 0.020 2 229 22 22 GLY HA3 H 3.958 0.020 2 230 22 22 GLY C C 175.137 0.3 1 231 22 22 GLY CA C 45.679 0.3 1 232 22 22 GLY N N 107.600 0.3 1 233 23 23 LYS H H 7.926 0.020 1 234 23 23 LYS HA H 4.329 0.020 1 235 23 23 LYS HB2 H 1.944 0.020 2 236 23 23 LYS HB3 H 1.597 0.020 2 237 23 23 LYS HG2 H 1.369 0.020 2 238 23 23 LYS HG3 H 1.309 0.020 2 239 23 23 LYS HD2 H 1.551 0.020 2 240 23 23 LYS HD3 H 1.503 0.020 2 241 23 23 LYS C C 174.305 0.3 1 242 23 23 LYS CA C 56.056 0.3 1 243 23 23 LYS CB C 34.121 0.3 1 244 23 23 LYS CG C 25.732 0.3 1 245 23 23 LYS CD C 29.212 0.3 1 246 23 23 LYS CE C 42.577 0.3 1 247 23 23 LYS N N 116.545 0.3 1 248 24 24 LEU H H 6.998 0.020 1 249 24 24 LEU HA H 4.582 0.020 1 250 24 24 LEU HB2 H 1.426 0.020 2 251 24 24 LEU HB3 H 1.210 0.020 2 252 24 24 LEU HG H 1.896 0.020 1 253 24 24 LEU HD1 H 0.898 0.020 2 254 24 24 LEU HD2 H 0.795 0.020 2 255 24 24 LEU C C 174.362 0.3 1 256 24 24 LEU CA C 53.375 0.3 1 257 24 24 LEU CB C 47.548 0.3 1 258 24 24 LEU CG C 26.083 0.3 1 259 24 24 LEU CD1 C 25.814 0.3 1 260 24 24 LEU CD2 C 27.835 0.3 1 261 24 24 LEU N N 118.961 0.3 1 262 25 25 SER H H 8.305 0.020 1 263 25 25 SER HA H 4.770 0.020 1 264 25 25 SER HB2 H 4.439 0.020 2 265 25 25 SER HB3 H 4.009 0.020 2 266 25 25 SER C C 175.234 0.3 1 267 25 25 SER CA C 56.517 0.3 1 268 25 25 SER CB C 65.226 0.3 1 269 25 25 SER N N 120.176 0.3 1 270 26 26 ARG H H 9.089 0.020 1 271 26 26 ARG HA H 3.873 0.020 1 272 26 26 ARG HB2 H 1.853 0.020 1 273 26 26 ARG HB3 H 1.853 0.020 1 274 26 26 ARG HG2 H 1.668 0.020 1 275 26 26 ARG HG3 H 1.668 0.020 1 276 26 26 ARG HD2 H 3.266 0.020 1 277 26 26 ARG HD3 H 3.266 0.020 1 278 26 26 ARG C C 179.006 0.3 1 279 26 26 ARG CA C 60.064 0.3 1 280 26 26 ARG CB C 29.296 0.3 1 281 26 26 ARG CG C 28.682 0.3 1 282 26 26 ARG CD C 43.106 0.3 1 283 26 26 ARG N N 121.680 0.3 1 284 27 27 GLU H H 8.774 0.020 1 285 27 27 GLU HA H 3.977 0.020 1 286 27 27 GLU HB2 H 2.052 0.020 2 287 27 27 GLU HB3 H 1.968 0.020 2 288 27 27 GLU HG2 H 2.442 0.020 2 289 27 27 GLU HG3 H 2.273 0.020 2 290 27 27 GLU C C 178.452 0.3 1 291 27 27 GLU CA C 60.223 0.3 1 292 27 27 GLU CB C 28.854 0.3 1 293 27 27 GLU CG C 36.821 0.3 1 294 27 27 GLU N N 119.464 0.3 1 295 28 28 ALA H H 7.845 0.020 1 296 28 28 ALA HA H 4.167 0.020 1 297 28 28 ALA HB H 1.501 0.020 1 298 28 28 ALA C C 179.311 0.3 1 299 28 28 ALA CA C 54.530 0.3 1 300 28 28 ALA CB C 19.543 0.3 1 301 28 28 ALA N N 124.163 0.3 1 302 29 29 LEU H H 7.845 0.020 1 303 29 29 LEU HA H 3.807 0.020 1 304 29 29 LEU HB2 H 2.003 0.020 2 305 29 29 LEU HB3 H 1.259 0.020 2 306 29 29 LEU HG H 1.449 0.020 1 307 29 29 LEU HD1 H 0.824 0.020 2 308 29 29 LEU HD2 H 0.668 0.020 2 309 29 29 LEU C C 177.425 0.3 1 310 29 29 LEU CA C 57.912 0.3 1 311 29 29 LEU CB C 40.795 0.3 1 312 29 29 LEU CG C 27.074 0.3 1 313 29 29 LEU CD1 C 25.524 0.3 1 314 29 29 LEU CD2 C 23.334 0.3 1 315 29 29 LEU N N 117.859 0.3 1 316 30 30 LYS H H 7.726 0.020 1 317 30 30 LYS HA H 3.814 0.020 1 318 30 30 LYS HB2 H 1.923 0.020 1 319 30 30 LYS HB3 H 1.923 0.020 1 320 30 30 LYS HG2 H 1.571 0.020 2 321 30 30 LYS HG3 H 1.371 0.020 2 322 30 30 LYS HD2 H 1.679 0.020 2 323 30 30 LYS HD3 H 1.557 0.020 2 324 30 30 LYS HE2 H 2.956 0.020 1 325 30 30 LYS HE3 H 2.956 0.020 1 326 30 30 LYS C C 178.965 0.3 1 327 30 30 LYS CA C 60.000 0.3 1 328 30 30 LYS CB C 32.122 0.3 1 329 30 30 LYS CG C 24.887 0.3 1 330 30 30 LYS CD C 29.519 0.3 1 331 30 30 LYS CE C 42.209 0.3 1 332 30 30 LYS N N 117.545 0.3 1 333 31 31 GLU H H 7.605 0.020 1 334 31 31 GLU HA H 4.006 0.020 1 335 31 31 GLU HB2 H 2.127 0.020 2 336 31 31 GLU HB3 H 2.093 0.020 2 337 31 31 GLU HG2 H 2.378 0.020 2 338 31 31 GLU HG3 H 2.175 0.020 2 339 31 31 GLU C C 178.681 0.3 1 340 31 31 GLU CA C 59.192 0.3 1 341 31 31 GLU CB C 28.878 0.3 1 342 31 31 GLU CG C 35.132 0.3 1 343 31 31 GLU N N 118.520 0.3 1 344 32 32 ALA H H 8.170 0.020 1 345 32 32 ALA HA H 3.768 0.020 1 346 32 32 ALA HB H 1.282 0.020 1 347 32 32 ALA C C 179.214 0.3 1 348 32 32 ALA CA C 55.158 0.3 1 349 32 32 ALA CB C 19.062 0.3 1 350 32 32 ALA N N 121.473 0.3 1 351 33 33 LEU H H 8.347 0.020 1 352 33 33 LEU HA H 3.874 0.020 1 353 33 33 LEU HB2 H 1.906 0.020 2 354 33 33 LEU HB3 H 1.375 0.020 2 355 33 33 LEU HD1 H 0.574 0.020 2 356 33 33 LEU HD2 H 0.454 0.020 2 357 33 33 LEU C C 180.074 0.3 1 358 33 33 LEU CA C 57.777 0.3 1 359 33 33 LEU CB C 41.298 0.3 1 360 33 33 LEU CG C 26.764 0.3 1 361 33 33 LEU CD1 C 25.550 0.3 1 362 33 33 LEU CD2 C 22.884 0.3 1 363 33 33 LEU N N 117.838 0.3 1 364 34 34 GLU H H 7.923 0.020 1 365 34 34 GLU HA H 4.014 0.020 1 366 34 34 GLU HB2 H 2.197 0.020 2 367 34 34 GLU HB3 H 2.096 0.020 2 368 34 34 GLU HG2 H 2.353 0.020 2 369 34 34 GLU HG3 H 2.324 0.020 2 370 34 34 GLU C C 180.150 0.3 1 371 34 34 GLU CA C 59.357 0.3 1 372 34 34 GLU CB C 28.914 0.3 1 373 34 34 GLU CG C 36.358 0.3 1 374 34 34 GLU N N 120.716 0.3 1 375 35 35 VAL H H 8.126 0.020 1 376 35 35 VAL HA H 3.639 0.020 1 377 35 35 VAL HB H 2.248 0.020 1 378 35 35 VAL HG1 H 0.908 0.020 2 379 35 35 VAL HG2 H 1.074 0.020 2 380 35 35 VAL C C 179.159 0.3 1 381 35 35 VAL CA C 66.414 0.3 1 382 35 35 VAL CB C 31.113 0.3 1 383 35 35 VAL CG1 C 21.105 0.3 1 384 35 35 VAL CG2 C 22.964 0.3 1 385 35 35 VAL N N 121.679 0.3 1 386 36 36 GLN H H 8.276 0.020 1 387 36 36 GLN HA H 3.739 0.020 1 388 36 36 GLN HB2 H 2.429 0.020 2 389 36 36 GLN HB3 H 1.856 0.020 2 390 36 36 GLN HG2 H 2.280 0.020 2 391 36 36 GLN HG3 H 2.327 0.020 2 392 36 36 GLN C C 177.952 0.3 1 393 36 36 GLN CA C 59.893 0.3 1 394 36 36 GLN CB C 29.531 0.3 1 395 36 36 GLN CG C 34.821 0.3 1 396 36 36 GLN N N 118.436 0.3 1 397 37 37 LYS H H 7.729 0.020 1 398 37 37 LYS HA H 4.127 0.020 1 399 37 37 LYS HB2 H 1.923 0.020 1 400 37 37 LYS HB3 H 1.923 0.020 1 401 37 37 LYS HG2 H 1.639 0.020 2 402 37 37 LYS HG3 H 1.569 0.020 2 403 37 37 LYS HD2 H 1.701 0.020 1 404 37 37 LYS HD3 H 1.701 0.020 1 405 37 37 LYS HE2 H 2.970 0.020 1 406 37 37 LYS HE3 H 2.970 0.020 1 407 37 37 LYS C C 177.430 0.3 1 408 37 37 LYS CA C 58.299 0.3 1 409 37 37 LYS CB C 32.619 0.3 1 410 37 37 LYS CG C 24.912 0.3 1 411 37 37 LYS CD C 29.345 0.3 1 412 37 37 LYS CE C 42.180 0.3 1 413 37 37 LYS N N 116.522 0.3 1 414 38 38 GLY H H 7.526 0.020 1 415 38 38 GLY HA2 H 4.265 0.020 2 416 38 38 GLY HA3 H 3.757 0.020 2 417 38 38 GLY C C 174.568 0.3 1 418 38 38 GLY CA C 45.029 0.3 1 419 38 38 GLY N N 104.223 0.3 1 420 39 39 LEU H H 7.088 0.020 1 421 39 39 LEU HA H 4.534 0.020 1 422 39 39 LEU HB2 H 1.837 0.020 2 423 39 39 LEU HB3 H 1.536 0.020 2 424 39 39 LEU HG H 2.165 0.020 1 425 39 39 LEU HD1 H 0.984 0.020 2 426 39 39 LEU HD2 H 0.909 0.020 2 427 39 39 LEU C C 176.649 0.3 1 428 39 39 LEU CA C 53.267 0.3 1 429 39 39 LEU CB C 42.523 0.3 1 430 39 39 LEU CG C 26.017 0.3 1 431 39 39 LEU CD1 C 25.953 0.3 1 432 39 39 LEU CD2 C 22.553 0.3 1 433 39 39 LEU N N 121.590 0.3 1 434 40 40 PRO HA H 4.438 0.020 1 435 40 40 PRO HB2 H 2.308 0.020 2 436 40 40 PRO HB3 H 2.015 0.020 2 437 40 40 PRO HG2 H 2.115 0.020 2 438 40 40 PRO HG3 H 2.023 0.020 2 439 40 40 PRO HD2 H 3.904 0.020 2 440 40 40 PRO HD3 H 3.793 0.020 2 441 40 40 PRO C C 176.316 0.3 1 442 40 40 PRO CA C 64.062 0.3 1 443 40 40 PRO CB C 31.681 0.3 1 444 40 40 PRO CG C 27.263 0.3 1 445 40 40 PRO CD C 50.384 0.3 1 446 41 41 ARG H H 6.998 0.020 1 447 41 41 ARG HA H 4.480 0.020 1 448 41 41 ARG HB2 H 1.788 0.020 2 449 41 41 ARG HB3 H 1.679 0.020 2 450 41 41 ARG HG2 H 1.548 0.020 1 451 41 41 ARG HG3 H 1.548 0.020 1 452 41 41 ARG HD2 H 3.209 0.020 1 453 41 41 ARG HD3 H 3.209 0.020 1 454 41 41 ARG C C 174.721 0.3 1 455 41 41 ARG CA C 54.064 0.3 1 456 41 41 ARG CB C 32.280 0.3 1 457 41 41 ARG CG C 26.698 0.3 1 458 41 41 ARG CD C 43.371 0.3 1 459 41 41 ARG N N 115.733 0.3 1 460 42 42 ALA H H 8.239 0.020 1 461 42 42 ALA HA H 4.187 0.020 1 462 42 42 ALA HB H 1.308 0.020 1 463 42 42 ALA C C 176.912 0.3 1 464 42 42 ALA CA C 53.331 0.3 1 465 42 42 ALA CB C 18.844 0.3 1 466 42 42 ALA N N 125.311 0.3 1 467 43 43 LYS H H 7.420 0.020 1 468 43 43 LYS HA H 4.646 0.020 1 469 43 43 LYS HB2 H 1.582 0.020 2 470 43 43 LYS HB3 H 1.677 0.020 2 471 43 43 LYS HG2 H 1.468 0.020 2 472 43 43 LYS HG3 H 1.412 0.020 2 473 43 43 LYS HD2 H 1.588 0.020 2 474 43 43 LYS HD3 H 1.564 0.020 2 475 43 43 LYS HE2 H 2.957 0.020 2 476 43 43 LYS HE3 H 2.797 0.020 2 477 43 43 LYS C C 172.627 0.3 1 478 43 43 LYS CA C 53.556 0.3 1 479 43 43 LYS CB C 35.830 0.3 1 480 43 43 LYS CG C 24.674 0.3 1 481 43 43 LYS CD C 29.887 0.3 1 482 43 43 LYS CE C 41.810 0.3 1 483 43 43 LYS N N 122.931 0.3 1 484 44 44 PRO HA H 4.355 0.020 1 485 44 44 PRO HB2 H 1.457 0.020 2 486 44 44 PRO HB3 H 1.302 0.020 2 487 44 44 PRO HG2 H 1.712 0.020 2 488 44 44 PRO HG3 H 1.687 0.020 2 489 44 44 PRO HD2 H 3.661 0.020 2 490 44 44 PRO HD3 H 3.494 0.020 2 491 44 44 PRO C C 177.356 0.3 1 492 44 44 PRO CA C 62.162 0.3 1 493 44 44 PRO CB C 31.414 0.3 1 494 44 44 PRO CG C 27.161 0.3 1 495 44 44 PRO CD C 50.781 0.3 1 496 45 45 LEU H H 9.694 0.020 1 497 45 45 LEU HA H 3.817 0.020 1 498 45 45 LEU HB2 H 1.724 0.020 1 499 45 45 LEU HB3 H 1.724 0.020 1 500 45 45 LEU HG H 1.457 0.020 1 501 45 45 LEU HD1 H 0.480 0.020 2 502 45 45 LEU HD2 H 0.651 0.020 2 503 45 45 LEU C C 178.493 0.3 1 504 45 45 LEU CA C 57.887 0.3 1 505 45 45 LEU CB C 42.970 0.3 1 506 45 45 LEU CG C 26.642 0.3 1 507 45 45 LEU CD1 C 26.712 0.3 1 508 45 45 LEU CD2 C 23.022 0.3 1 509 45 45 LEU N N 122.470 0.3 1 510 46 46 GLY H H 10.433 0.020 1 511 46 46 GLY HA2 H 4.219 0.020 2 512 46 46 GLY HA3 H 3.380 0.020 2 513 46 46 GLY C C 175.082 0.3 1 514 46 46 GLY CA C 48.742 0.3 1 515 46 46 GLY N N 109.172 0.3 1 516 47 47 GLU H H 7.019 0.020 1 517 47 47 GLU HA H 4.039 0.020 1 518 47 47 GLU HB2 H 2.035 0.020 1 519 47 47 GLU HB3 H 2.035 0.020 1 520 47 47 GLU HG2 H 2.548 0.020 2 521 47 47 GLU HG3 H 2.301 0.020 2 522 47 47 GLU C C 179.422 0.3 1 523 47 47 GLU CA C 59.229 0.3 1 524 47 47 GLU CB C 30.236 0.3 1 525 47 47 GLU CG C 36.358 0.3 1 526 47 47 GLU N N 119.181 0.3 1 527 48 48 ILE H H 7.433 0.020 1 528 48 48 ILE HA H 3.626 0.020 1 529 48 48 ILE HB H 2.045 0.020 1 530 48 48 ILE HG12 H 1.652 0.020 2 531 48 48 ILE HG13 H 0.905 0.020 2 532 48 48 ILE HG2 H 0.906 0.020 1 533 48 48 ILE HD1 H 0.837 0.020 1 534 48 48 ILE C C 177.398 0.3 1 535 48 48 ILE CA C 65.310 0.3 1 536 48 48 ILE CB C 38.281 0.3 1 537 48 48 ILE CG1 C 28.768 0.3 1 538 48 48 ILE CG2 C 17.003 0.3 1 539 48 48 ILE CD1 C 14.590 0.3 1 540 48 48 ILE N N 120.416 0.3 1 541 49 49 LEU H H 8.700 0.020 1 542 49 49 LEU HA H 3.780 0.020 1 543 49 49 LEU HB2 H 2.060 0.020 2 544 49 49 LEU HB3 H 1.076 0.020 2 545 49 49 LEU HG H 1.826 0.020 1 546 49 49 LEU HD1 H 0.572 0.020 2 547 49 49 LEU HD2 H 0.647 0.020 2 548 49 49 LEU C C 179.159 0.3 1 549 49 49 LEU CA C 58.428 0.3 1 550 49 49 LEU CB C 41.987 0.3 1 551 49 49 LEU CG C 26.741 0.3 1 552 49 49 LEU CD1 C 26.496 0.3 1 553 49 49 LEU CD2 C 24.316 0.3 1 554 49 49 LEU N N 117.168 0.3 1 555 50 50 VAL H H 7.728 0.020 1 556 50 50 VAL HA H 4.118 0.020 1 557 50 50 VAL HB H 2.168 0.020 1 558 50 50 VAL HG1 H 1.019 0.020 2 559 50 50 VAL HG2 H 0.932 0.020 2 560 50 50 VAL C C 180.560 0.3 1 561 50 50 VAL CA C 65.548 0.3 1 562 50 50 VAL CB C 31.999 0.3 1 563 50 50 VAL CG1 C 21.339 0.3 1 564 50 50 VAL CG2 C 22.179 0.3 1 565 50 50 VAL N N 118.037 0.3 1 566 51 51 GLU H H 8.501 0.020 1 567 51 51 GLU HA H 4.035 0.020 1 568 51 51 GLU HB2 H 2.182 0.020 2 569 51 51 GLU HB3 H 2.097 0.020 2 570 51 51 GLU HG2 H 2.484 0.020 2 571 51 51 GLU HG3 H 2.316 0.020 2 572 51 51 GLU C C 179.034 0.3 1 573 51 51 GLU CA C 59.737 0.3 1 574 51 51 GLU CB C 29.534 0.3 1 575 51 51 GLU CG C 36.413 0.3 1 576 51 51 GLU N N 123.455 0.3 1 577 52 52 LEU H H 8.236 0.020 1 578 52 52 LEU HA H 4.338 0.020 1 579 52 52 LEU HB2 H 1.727 0.020 2 580 52 52 LEU HB3 H 1.670 0.020 2 581 52 52 LEU HG H 1.985 0.020 1 582 52 52 LEU HD1 H 0.809 0.020 2 583 52 52 LEU HD2 H 0.886 0.020 2 584 52 52 LEU C C 177.439 0.3 1 585 52 52 LEU CA C 55.176 0.3 1 586 52 52 LEU CB C 42.848 0.3 1 587 52 52 LEU CG C 26.850 0.3 1 588 52 52 LEU CD1 C 25.700 0.3 1 589 52 52 LEU CD2 C 21.965 0.3 1 590 52 52 LEU N N 115.923 0.3 1 591 53 53 GLY H H 7.983 0.020 1 592 53 53 GLY HA2 H 4.083 0.020 2 593 53 53 GLY HA3 H 3.956 0.020 2 594 53 53 GLY C C 174.915 0.3 1 595 53 53 GLY CA C 45.889 0.3 1 596 53 53 GLY N N 107.940 0.3 1 597 54 54 LEU H H 8.202 0.020 1 598 54 54 LEU HA H 4.273 0.020 1 599 54 54 LEU HB2 H 1.668 0.020 2 600 54 54 LEU HB3 H 1.436 0.020 2 601 54 54 LEU HG H 1.534 0.020 1 602 54 54 LEU HD1 H 0.886 0.020 2 603 54 54 LEU HD2 H 0.843 0.020 2 604 54 54 LEU C C 175.636 0.3 1 605 54 54 LEU CA C 54.998 0.3 1 606 54 54 LEU CB C 43.525 0.3 1 607 54 54 LEU CG C 26.498 0.3 1 608 54 54 LEU CD1 C 26.169 0.3 1 609 54 54 LEU CD2 C 21.816 0.3 1 610 54 54 LEU N N 117.891 0.3 1 611 55 55 ALA H H 7.220 0.020 1 612 55 55 ALA HA H 4.625 0.020 1 613 55 55 ALA HB H 1.155 0.020 1 614 55 55 ALA C C 175.400 0.3 1 615 55 55 ALA CA C 50.329 0.3 1 616 55 55 ALA CB C 22.522 0.3 1 617 55 55 ALA N N 116.433 0.3 1 618 56 56 ARG H H 8.925 0.020 1 619 56 56 ARG HA H 4.733 0.020 1 620 56 56 ARG HB2 H 1.656 0.020 2 621 56 56 ARG HB3 H 2.183 0.020 2 622 56 56 ARG HG2 H 1.806 0.020 2 623 56 56 ARG HG3 H 1.781 0.020 2 624 56 56 ARG HD2 H 3.278 0.020 1 625 56 56 ARG HD3 H 3.278 0.020 1 626 56 56 ARG C C 176.399 0.3 1 627 56 56 ARG CA C 53.726 0.3 1 628 56 56 ARG CB C 29.383 0.3 1 629 56 56 ARG CG C 26.918 0.3 1 630 56 56 ARG CD C 43.225 0.3 1 631 56 56 ARG N N 119.653 0.3 1 632 57 57 PRO HA H 4.057 0.020 1 633 57 57 PRO HB2 H 2.426 0.020 2 634 57 57 PRO HB3 H 2.041 0.020 2 635 57 57 PRO HG2 H 2.315 0.020 2 636 57 57 PRO HG3 H 2.146 0.020 2 637 57 57 PRO HD2 H 3.897 0.020 2 638 57 57 PRO HD3 H 3.946 0.020 2 639 57 57 PRO C C 179.034 0.3 1 640 57 57 PRO CA C 66.212 0.3 1 641 57 57 PRO CB C 31.593 0.3 1 642 57 57 PRO CG C 27.889 0.3 1 643 57 57 PRO CD C 50.362 0.3 1 644 58 58 GLU H H 10.067 0.020 1 645 58 58 GLU HA H 4.092 0.020 1 646 58 58 GLU HB2 H 2.027 0.020 2 647 58 58 GLU HB3 H 1.914 0.020 2 648 58 58 GLU HG2 H 2.329 0.020 1 649 58 58 GLU HG3 H 2.329 0.020 1 650 58 58 GLU C C 179.062 0.3 1 651 58 58 GLU CA C 59.806 0.3 1 652 58 58 GLU CB C 28.370 0.3 1 653 58 58 GLU CG C 36.225 0.3 1 654 58 58 GLU N N 116.966 0.3 1 655 59 59 ASP H H 7.233 0.020 1 656 59 59 ASP HA H 4.501 0.020 1 657 59 59 ASP HB2 H 2.956 0.020 2 658 59 59 ASP HB3 H 2.456 0.020 2 659 59 59 ASP C C 178.951 0.3 1 660 59 59 ASP CA C 56.871 0.3 1 661 59 59 ASP CB C 40.836 0.3 1 662 59 59 ASP N N 119.454 0.3 1 663 60 60 VAL H H 7.421 0.020 1 664 60 60 VAL HA H 3.316 0.020 1 665 60 60 VAL HB H 2.129 0.020 1 666 60 60 VAL HG1 H 0.742 0.020 2 667 60 60 VAL HG2 H 0.858 0.020 2 668 60 60 VAL C C 176.732 0.3 1 669 60 60 VAL CA C 67.449 0.3 1 670 60 60 VAL CB C 31.659 0.3 1 671 60 60 VAL CG1 C 21.299 0.3 1 672 60 60 VAL CG2 C 22.861 0.3 1 673 60 60 VAL N N 121.435 0.3 1 674 61 61 GLU H H 8.137 0.020 1 675 61 61 GLU HA H 3.912 0.020 1 676 61 61 GLU HB2 H 2.003 0.020 1 677 61 61 GLU HB3 H 2.003 0.020 1 678 61 61 GLU HG2 H 2.274 0.020 1 679 61 61 GLU HG3 H 2.274 0.020 1 680 61 61 GLU C C 178.979 0.3 1 681 61 61 GLU CA C 59.627 0.3 1 682 61 61 GLU CB C 29.215 0.3 1 683 61 61 GLU CG C 35.762 0.3 1 684 61 61 GLU N N 118.216 0.3 1 685 62 62 GLU H H 7.688 0.020 1 686 62 62 GLU HA H 3.991 0.020 1 687 62 62 GLU HB2 H 2.125 0.020 1 688 62 62 GLU HB3 H 2.125 0.020 1 689 62 62 GLU HG2 H 2.425 0.020 2 690 62 62 GLU HG3 H 2.225 0.020 2 691 62 62 GLU C C 178.624 0.3 1 692 62 62 GLU CA C 59.486 0.3 1 693 62 62 GLU CB C 29.275 0.3 1 694 62 62 GLU CG C 36.053 0.3 1 695 62 62 GLU N N 118.510 0.3 1 696 63 63 ALA H H 7.751 0.020 1 697 63 63 ALA HA H 3.989 0.020 1 698 63 63 ALA HB H 1.328 0.020 1 699 63 63 ALA C C 179.561 0.3 1 700 63 63 ALA CA C 55.071 0.3 1 701 63 63 ALA CB C 18.815 0.3 1 702 63 63 ALA N N 122.265 0.3 1 703 64 64 LEU H H 8.258 0.020 1 704 64 64 LEU HA H 3.905 0.020 1 705 64 64 LEU HB2 H 1.902 0.020 2 706 64 64 LEU HB3 H 1.309 0.020 2 707 64 64 LEU HG H 1.530 0.020 1 708 64 64 LEU HD1 H 0.416 0.020 2 709 64 64 LEU HD2 H 0.367 0.020 2 710 64 64 LEU C C 180.310 0.3 1 711 64 64 LEU CA C 57.671 0.3 1 712 64 64 LEU CB C 41.271 0.3 1 713 64 64 LEU CG C 26.120 0.3 1 714 64 64 LEU CD1 C 25.280 0.3 1 715 64 64 LEU CD2 C 22.946 0.3 1 716 64 64 LEU N N 118.438 0.3 1 717 65 65 GLN H H 7.838 0.020 1 718 65 65 GLN HA H 4.038 0.020 1 719 65 65 GLN HB2 H 2.155 0.020 2 720 65 65 GLN HB3 H 2.228 0.020 2 721 65 65 GLN HG2 H 2.535 0.020 2 722 65 65 GLN HG3 H 2.428 0.020 2 723 65 65 GLN C C 178.895 0.3 1 724 65 65 GLN CA C 58.789 0.3 1 725 65 65 GLN CB C 27.885 0.3 1 726 65 65 GLN CG C 33.711 0.3 1 727 65 65 GLN N N 118.736 0.3 1 728 66 66 LYS H H 7.980 0.020 1 729 66 66 LYS HA H 3.969 0.020 1 730 66 66 LYS HB2 H 1.946 0.020 2 731 66 66 LYS HB3 H 1.868 0.020 2 732 66 66 LYS HG2 H 1.409 0.020 2 733 66 66 LYS HG3 H 1.384 0.020 2 734 66 66 LYS HD2 H 1.590 0.020 2 735 66 66 LYS HD3 H 1.563 0.020 2 736 66 66 LYS HE2 H 2.921 0.020 1 737 66 66 LYS HE3 H 2.921 0.020 1 738 66 66 LYS C C 179.325 0.3 1 739 66 66 LYS CA C 59.398 0.3 1 740 66 66 LYS CB C 32.321 0.3 1 741 66 66 LYS CG C 25.810 0.3 1 742 66 66 LYS CD C 29.675 0.3 1 743 66 66 LYS CE C 42.182 0.3 1 744 66 66 LYS N N 120.047 0.3 1 745 67 67 GLN H H 8.173 0.020 1 746 67 67 GLN HA H 4.057 0.020 1 747 67 67 GLN HB2 H 2.158 0.020 1 748 67 67 GLN HB3 H 2.158 0.020 1 749 67 67 GLN HG2 H 2.458 0.020 2 750 67 67 GLN HG3 H 2.066 0.020 2 751 67 67 GLN HE21 H 8.026 0.020 1 752 67 67 GLN HE22 H 7.905 0.020 1 753 67 67 GLN C C 177.467 0.3 1 754 67 67 GLN CA C 58.473 0.3 1 755 67 67 GLN CB C 29.933 0.3 1 756 67 67 GLN CG C 34.373 0.3 1 757 67 67 GLN N N 118.572 0.3 1 758 67 67 GLN NE2 N 115.213 0.3 1 759 68 68 ARG H H 7.681 0.020 1 760 68 68 ARG HA H 4.217 0.020 1 761 68 68 ARG HB2 H 1.972 0.020 2 762 68 68 ARG HB3 H 1.900 0.020 2 763 68 68 ARG HG2 H 1.817 0.020 2 764 68 68 ARG HG3 H 1.711 0.020 2 765 68 68 ARG HD2 H 3.219 0.020 2 766 68 68 ARG HD3 H 3.184 0.020 2 767 68 68 ARG C C 177.314 0.3 1 768 68 68 ARG CA C 57.617 0.3 1 769 68 68 ARG CB C 30.401 0.3 1 770 68 68 ARG CG C 27.623 0.3 1 771 68 68 ARG CD C 43.773 0.3 1 772 68 68 ARG N N 117.452 0.3 1 773 69 69 ARG H H 7.841 0.020 1 774 69 69 ARG HA H 4.299 0.020 1 775 69 69 ARG HB2 H 1.946 0.020 2 776 69 69 ARG HB3 H 1.872 0.020 2 777 69 69 ARG HG2 H 1.752 0.020 2 778 69 69 ARG HG3 H 1.675 0.020 2 779 69 69 ARG HD2 H 3.195 0.020 1 780 69 69 ARG HD3 H 3.195 0.020 1 781 69 69 ARG C C 177.244 0.3 1 782 69 69 ARG CA C 56.976 0.3 1 783 69 69 ARG CB C 30.626 0.3 1 784 69 69 ARG CG C 27.360 0.3 1 785 69 69 ARG CD C 43.569 0.3 1 786 69 69 ARG N N 118.990 0.3 1 787 70 70 GLY H H 8.105 0.020 1 788 70 70 GLY HA2 H 3.988 0.020 1 789 70 70 GLY HA3 H 3.988 0.020 1 790 70 70 GLY C C 174.679 0.3 1 791 70 70 GLY CA C 45.716 0.3 1 792 70 70 GLY N N 108.149 0.3 1 793 71 71 GLY H H 8.061 0.020 1 794 71 71 GLY HA2 H 3.984 0.020 1 795 71 71 GLY HA3 H 3.984 0.020 1 796 71 71 GLY C C 174.555 0.3 1 797 71 71 GLY CA C 45.446 0.3 1 798 71 71 GLY N N 108.159 0.3 1 799 72 72 GLY H H 8.196 0.020 1 800 72 72 GLY HA2 H 3.951 0.020 1 801 72 72 GLY HA3 H 3.951 0.020 1 802 72 72 GLY C C 173.930 0.3 1 803 72 72 GLY CA C 45.349 0.3 1 804 72 72 GLY N N 108.349 0.3 1 805 73 73 ARG H H 8.161 0.020 1 806 73 73 ARG HA H 4.378 0.020 1 807 73 73 ARG HB2 H 1.890 0.020 2 808 73 73 ARG HB3 H 1.752 0.020 2 809 73 73 ARG HG2 H 1.611 0.020 1 810 73 73 ARG HG3 H 1.611 0.020 1 811 73 73 ARG HD2 H 3.188 0.020 1 812 73 73 ARG HD3 H 3.188 0.020 1 813 73 73 ARG C C 176.565 0.3 1 814 73 73 ARG CA C 55.961 0.3 1 815 73 73 ARG CB C 30.923 0.3 1 816 73 73 ARG CG C 27.161 0.3 1 817 73 73 ARG CD C 43.437 0.3 1 818 73 73 ARG N N 120.228 0.3 1 819 74 74 LEU H H 8.327 0.020 1 820 74 74 LEU HA H 4.272 0.020 1 821 74 74 LEU HB2 H 1.632 0.020 2 822 74 74 LEU HB3 H 1.592 0.020 2 823 74 74 LEU HG H 1.602 0.020 1 824 74 74 LEU HD1 H 0.896 0.020 2 825 74 74 LEU HD2 H 0.862 0.020 2 826 74 74 LEU C C 177.647 0.3 1 827 74 74 LEU CA C 55.863 0.3 1 828 74 74 LEU CB C 42.186 0.3 1 829 74 74 LEU CG C 27.227 0.3 1 830 74 74 LEU CD1 C 24.779 0.3 1 831 74 74 LEU CD2 C 23.985 0.3 1 832 74 74 LEU N N 123.885 0.3 1 833 75 75 GLU H H 8.607 0.020 1 834 75 75 GLU HA H 4.203 0.020 1 835 75 75 GLU HB2 H 2.040 0.020 1 836 75 75 GLU HB3 H 2.040 0.020 1 837 75 75 GLU HG2 H 2.261 0.020 1 838 75 75 GLU HG3 H 2.261 0.020 1 839 75 75 GLU C C 176.455 0.3 1 840 75 75 GLU CA C 57.393 0.3 1 841 75 75 GLU CB C 30.004 0.3 1 842 75 75 GLU CG C 36.358 0.3 1 843 75 75 GLU N N 120.429 0.3 1 844 76 76 ASP H H 8.092 0.020 1 845 76 76 ASP HA H 4.610 0.020 1 846 76 76 ASP HB2 H 2.667 0.020 2 847 76 76 ASP HB3 H 2.730 0.020 2 848 76 76 ASP C C 176.813 0.3 1 849 76 76 ASP CA C 55.062 0.3 1 850 76 76 ASP CB C 41.193 0.3 1 851 76 76 ASP N N 120.405 0.3 1 852 77 77 THR H H 7.949 0.020 1 853 77 77 THR HA H 4.254 0.020 1 854 77 77 THR HB H 4.253 0.020 1 855 77 77 THR HG2 H 1.203 0.020 1 856 77 77 THR C C 174.929 0.3 1 857 77 77 THR CA C 62.663 0.3 1 858 77 77 THR CB C 69.529 0.3 1 859 77 77 THR CG2 C 21.764 0.3 1 860 77 77 THR N N 113.275 0.3 1 861 78 78 LEU H H 8.018 0.020 1 862 78 78 LEU HA H 4.328 0.020 1 863 78 78 LEU HB2 H 1.710 0.020 2 864 78 78 LEU HB3 H 1.576 0.020 2 865 78 78 LEU HG H 1.611 0.020 1 866 78 78 LEU HD1 H 0.900 0.020 2 867 78 78 LEU HD2 H 0.844 0.020 2 868 78 78 LEU C C 177.620 0.3 1 869 78 78 LEU CA C 55.914 0.3 1 870 78 78 LEU CB C 42.186 0.3 1 871 78 78 LEU CG C 27.029 0.3 1 872 78 78 LEU CD1 C 24.978 0.3 1 873 78 78 LEU CD2 C 23.655 0.3 1 874 78 78 LEU N N 123.353 0.3 1 875 79 79 VAL H H 7.874 0.020 1 876 79 79 VAL HA H 4.064 0.020 1 877 79 79 VAL HB H 2.096 0.020 1 878 79 79 VAL HG1 H 0.951 0.020 2 879 79 79 VAL HG2 H 0.926 0.020 2 880 79 79 VAL C C 176.552 0.3 1 881 79 79 VAL CA C 62.920 0.3 1 882 79 79 VAL CB C 32.430 0.3 1 883 79 79 VAL CG1 C 21.207 0.3 1 884 79 79 VAL CG2 C 20.920 0.3 1 885 79 79 VAL N N 119.903 0.3 1 886 80 80 GLN H H 8.262 0.020 1 887 80 80 GLN HA H 4.336 0.020 1 888 80 80 GLN HB2 H 2.150 0.020 2 889 80 80 GLN HB3 H 1.999 0.020 2 890 80 80 GLN HG2 H 2.379 0.020 1 891 80 80 GLN HG3 H 2.379 0.020 1 892 80 80 GLN C C 176.191 0.3 1 893 80 80 GLN CA C 56.280 0.3 1 894 80 80 GLN CB C 29.209 0.3 1 895 80 80 GLN CG C 33.976 0.3 1 896 80 80 GLN N N 122.636 0.3 1 897 81 81 SER H H 8.153 0.020 1 898 81 81 SER HA H 4.399 0.020 1 899 81 81 SER HB2 H 3.924 0.020 2 900 81 81 SER HB3 H 3.894 0.020 2 901 81 81 SER C C 175.168 0.3 1 902 81 81 SER CA C 58.909 0.3 1 903 81 81 SER CB C 63.846 0.3 1 904 81 81 SER N N 115.947 0.3 1 905 82 82 GLY H H 8.287 0.020 1 906 82 82 GLY HA2 H 3.971 0.020 1 907 82 82 GLY HA3 H 3.971 0.020 1 908 82 82 GLY C C 174.138 0.3 1 909 82 82 GLY CA C 45.670 0.3 1 910 82 82 GLY N N 110.328 0.3 1 911 83 83 LYS H H 7.946 0.020 1 912 83 83 LYS HA H 4.330 0.020 1 913 83 83 LYS HB2 H 1.851 0.020 2 914 83 83 LYS HB3 H 1.731 0.020 2 915 83 83 LYS HG2 H 1.431 0.020 2 916 83 83 LYS HG3 H 1.397 0.020 2 917 83 83 LYS HD2 H 1.694 0.020 2 918 83 83 LYS HD3 H 1.672 0.020 2 919 83 83 LYS HE2 H 3.005 0.020 1 920 83 83 LYS HE3 H 3.005 0.020 1 921 83 83 LYS C C 176.316 0.3 1 922 83 83 LYS CA C 56.280 0.3 1 923 83 83 LYS CB C 33.093 0.3 1 924 83 83 LYS CG C 25.110 0.3 1 925 83 83 LYS CD C 29.345 0.3 1 926 83 83 LYS CE C 42.378 0.3 1 927 83 83 LYS N N 120.024 0.3 1 928 84 84 LEU H H 8.004 0.020 1 929 84 84 LEU HA H 4.421 0.020 1 930 84 84 LEU HB2 H 1.637 0.020 2 931 84 84 LEU HB3 H 1.538 0.020 2 932 84 84 LEU HG H 1.630 0.020 1 933 84 84 LEU HD1 H 0.858 0.020 2 934 84 84 LEU HD2 H 0.883 0.020 2 935 84 84 LEU C C 177.009 0.3 1 936 84 84 LEU CA C 54.787 0.3 1 937 84 84 LEU CB C 42.914 0.3 1 938 84 84 LEU CG C 27.038 0.3 1 939 84 84 LEU CD1 C 23.528 0.3 1 940 84 84 LEU CD2 C 25.028 0.3 1 941 84 84 LEU N N 122.003 0.3 1 942 85 85 ARG H H 8.276 0.020 1 943 85 85 ARG HA H 4.574 0.020 1 944 85 85 ARG HB2 H 2.112 0.020 2 945 85 85 ARG HB3 H 1.847 0.020 2 946 85 85 ARG HG2 H 1.809 0.020 1 947 85 85 ARG HG3 H 1.809 0.020 1 948 85 85 ARG HD2 H 3.300 0.020 1 949 85 85 ARG HD3 H 3.300 0.020 1 950 85 85 ARG C C 175.303 0.3 1 951 85 85 ARG CA C 54.853 0.3 1 952 85 85 ARG CB C 29.408 0.3 1 953 85 85 ARG CG C 27.650 0.3 1 954 85 85 ARG CD C 43.331 0.3 1 955 85 85 ARG N N 122.214 0.3 1 956 86 86 PRO HA H 4.279 0.020 1 957 86 86 PRO HB2 H 2.544 0.020 2 958 86 86 PRO HB3 H 2.041 0.020 2 959 86 86 PRO HG2 H 2.295 0.020 2 960 86 86 PRO HG3 H 2.146 0.020 2 961 86 86 PRO HD2 H 3.948 0.020 2 962 86 86 PRO HD3 H 3.899 0.020 2 963 86 86 PRO C C 179.242 0.3 1 964 86 86 PRO CA C 65.791 0.3 1 965 86 86 PRO CB C 32.056 0.3 1 966 86 86 PRO CG C 27.889 0.3 1 967 86 86 PRO CD C 50.463 0.3 1 968 87 87 GLU H H 9.562 0.020 1 969 87 87 GLU HA H 3.942 0.020 1 970 87 87 GLU HB2 H 2.013 0.020 1 971 87 87 GLU HB3 H 2.013 0.020 1 972 87 87 GLU HG2 H 2.470 0.020 2 973 87 87 GLU HG3 H 2.372 0.020 2 974 87 87 GLU C C 177.411 0.3 1 975 87 87 GLU CA C 60.126 0.3 1 976 87 87 GLU CB C 28.613 0.3 1 977 87 87 GLU CG C 36.887 0.3 1 978 87 87 GLU N N 118.604 0.3 1 979 88 88 ALA H H 7.286 0.020 1 980 88 88 ALA HA H 4.109 0.020 1 981 88 88 ALA HB H 1.512 0.020 1 982 88 88 ALA C C 180.574 0.3 1 983 88 88 ALA CA C 54.306 0.3 1 984 88 88 ALA CB C 18.682 0.3 1 985 88 88 ALA N N 122.189 0.3 1 986 89 89 LEU H H 7.827 0.020 1 987 89 89 LEU HA H 4.094 0.020 1 988 89 89 LEU HB2 H 1.746 0.020 2 989 89 89 LEU HB3 H 1.680 0.020 2 990 89 89 LEU HD1 H 0.925 0.020 2 991 89 89 LEU HD2 H 0.958 0.020 2 992 89 89 LEU C C 178.396 0.3 1 993 89 89 LEU CA C 57.755 0.3 1 994 89 89 LEU CB C 41.590 0.3 1 995 89 89 LEU CG C 27.029 0.3 1 996 89 89 LEU CD1 C 24.515 0.3 1 997 89 89 LEU CD2 C 24.158 0.3 1 998 89 89 LEU N N 120.268 0.3 1 999 90 90 ALA H H 7.968 0.020 1 1000 90 90 ALA HA H 4.196 0.020 1 1001 90 90 ALA HB H 1.466 0.020 1 1002 90 90 ALA C C 179.112 0.3 1 1003 90 90 ALA CA C 54.893 0.3 1 1004 90 90 ALA CB C 18.863 0.3 1 1005 90 90 ALA N N 121.206 0.3 1 1006 91 91 GLN H H 7.714 0.020 1 1007 91 91 GLN HA H 3.608 0.020 1 1008 91 91 GLN HB2 H 1.646 0.020 2 1009 91 91 GLN HB3 H 1.798 0.020 2 1010 91 91 GLN HG2 H 1.706 0.020 2 1011 91 91 GLN HG3 H 1.573 0.020 2 1012 91 91 GLN C C 178.334 0.3 1 1013 91 91 GLN CA C 58.987 0.3 1 1014 91 91 GLN CB C 28.084 0.3 1 1015 91 91 GLN CG C 33.777 0.3 1 1016 91 91 GLN N N 116.413 0.3 1 1017 92 92 ALA H H 7.774 0.020 1 1018 92 92 ALA HA H 4.179 0.020 1 1019 92 92 ALA HB H 1.527 0.020 1 1020 92 92 ALA C C 180.366 0.3 1 1021 92 92 ALA CA C 55.222 0.3 1 1022 92 92 ALA CB C 17.888 0.3 1 1023 92 92 ALA N N 123.142 0.3 1 1024 93 93 VAL H H 8.206 0.020 1 1025 93 93 VAL HA H 3.699 0.020 1 1026 93 93 VAL HB H 2.273 0.020 1 1027 93 93 VAL HG1 H 1.008 0.020 2 1028 93 93 VAL HG2 H 1.114 0.020 2 1029 93 93 VAL C C 177.536 0.3 1 1030 93 93 VAL CA C 66.345 0.3 1 1031 93 93 VAL CB C 31.799 0.3 1 1032 93 93 VAL CG1 C 21.478 0.3 1 1033 93 93 VAL CG2 C 22.746 0.3 1 1034 93 93 VAL N N 120.655 0.3 1 1035 94 94 ALA H H 8.242 0.020 1 1036 94 94 ALA HA H 3.940 0.020 1 1037 94 94 ALA HB H 1.694 0.020 1 1038 94 94 ALA C C 179.769 0.3 1 1039 94 94 ALA CA C 56.728 0.3 1 1040 94 94 ALA CB C 18.285 0.3 1 1041 94 94 ALA N N 122.283 0.3 1 1042 95 95 THR H H 8.131 0.020 1 1043 95 95 THR HA H 4.008 0.020 1 1044 95 95 THR HB H 4.261 0.020 1 1045 95 95 THR HG2 H 1.259 0.020 1 1046 95 95 THR C C 176.925 0.3 1 1047 95 95 THR CA C 66.089 0.3 1 1048 95 95 THR CB C 69.000 0.3 1 1049 95 95 THR CG2 C 21.736 0.3 1 1050 95 95 THR N N 112.764 0.3 1 1051 96 96 GLN H H 8.125 0.020 1 1052 96 96 GLN HA H 4.019 0.020 1 1053 96 96 GLN HB2 H 2.217 0.020 2 1054 96 96 GLN HB3 H 2.146 0.020 2 1055 96 96 GLN HG2 H 2.358 0.020 2 1056 96 96 GLN HG3 H 2.436 0.020 2 1057 96 96 GLN C C 177.828 0.3 1 1058 96 96 GLN CA C 58.812 0.3 1 1059 96 96 GLN CB C 28.778 0.3 1 1060 96 96 GLN CG C 33.844 0.3 1 1061 96 96 GLN N N 121.383 0.3 1 1062 97 97 LEU H H 7.995 0.020 1 1063 97 97 LEU HA H 4.187 0.020 1 1064 97 97 LEU HB2 H 1.517 0.020 2 1065 97 97 LEU HB3 H 1.151 0.020 2 1066 97 97 LEU HG H 1.827 0.020 1 1067 97 97 LEU HD1 H 0.802 0.020 1 1068 97 97 LEU HD2 H 0.802 0.020 1 1069 97 97 LEU C C 176.857 0.3 1 1070 97 97 LEU CA C 54.951 0.3 1 1071 97 97 LEU CB C 42.760 0.3 1 1072 97 97 LEU CG C 26.798 0.3 1 1073 97 97 LEU CD1 C 26.481 0.3 1 1074 97 97 LEU CD2 C 22.133 0.3 1 1075 97 97 LEU N N 115.840 0.3 1 1076 98 98 GLY H H 7.896 0.020 1 1077 98 98 GLY HA2 H 3.914 0.020 2 1078 98 98 GLY HA3 H 3.773 0.020 2 1079 98 98 GLY C C 174.416 0.3 1 1080 98 98 GLY CA C 45.990 0.3 1 1081 98 98 GLY N N 107.480 0.3 1 1082 99 99 TYR H H 8.007 0.020 1 1083 99 99 TYR HA H 5.248 0.020 1 1084 99 99 TYR HB2 H 3.326 0.020 2 1085 99 99 TYR HB3 H 2.367 0.020 2 1086 99 99 TYR HD1 H 6.862 0.020 1 1087 99 99 TYR HD2 H 6.862 0.020 1 1088 99 99 TYR HE1 H 6.735 0.020 1 1089 99 99 TYR HE2 H 6.735 0.020 1 1090 99 99 TYR C C 172.960 0.3 1 1091 99 99 TYR CA C 53.346 0.3 1 1092 99 99 TYR CB C 40.219 0.3 1 1093 99 99 TYR CD1 C 131.968 0.3 1 1094 99 99 TYR CD2 C 131.968 0.3 1 1095 99 99 TYR CE1 C 118.195 0.3 1 1096 99 99 TYR CE2 C 118.195 0.3 1 1097 99 99 TYR N N 119.485 0.3 1 1098 100 100 PRO HA H 4.523 0.020 1 1099 100 100 PRO HB2 H 2.301 0.020 2 1100 100 100 PRO HB3 H 1.671 0.020 2 1101 100 100 PRO HG2 H 2.060 0.020 2 1102 100 100 PRO HG3 H 2.038 0.020 2 1103 100 100 PRO HD2 H 4.115 0.020 2 1104 100 100 PRO HD3 H 3.940 0.020 2 1105 100 100 PRO C C 175.331 0.3 1 1106 100 100 PRO CA C 62.755 0.3 1 1107 100 100 PRO CB C 32.145 0.3 1 1108 100 100 PRO CG C 27.404 0.3 1 1109 100 100 PRO CD C 50.229 0.3 1 1110 101 101 TYR H H 8.197 0.020 1 1111 101 101 TYR HA H 5.170 0.020 1 1112 101 101 TYR HB2 H 2.773 0.020 1 1113 101 101 TYR HB3 H 2.773 0.020 1 1114 101 101 TYR HD1 H 6.777 0.020 1 1115 101 101 TYR HD2 H 6.777 0.020 1 1116 101 101 TYR HE1 H 6.701 0.020 1 1117 101 101 TYR HE2 H 6.701 0.020 1 1118 101 101 TYR C C 174.860 0.3 1 1119 101 101 TYR CA C 56.262 0.3 1 1120 101 101 TYR CB C 40.398 0.3 1 1121 101 101 TYR CD1 C 133.093 0.3 1 1122 101 101 TYR CD2 C 133.093 0.3 1 1123 101 101 TYR CE1 C 118.020 0.3 1 1124 101 101 TYR CE2 C 118.020 0.3 1 1125 101 101 TYR N N 121.817 0.3 1 1126 102 102 VAL H H 8.161 0.020 1 1127 102 102 VAL HA H 3.794 0.020 1 1128 102 102 VAL HB H 1.175 0.020 1 1129 102 102 VAL HG1 H 0.175 0.020 2 1130 102 102 VAL HG2 H 0.368 0.020 2 1131 102 102 VAL C C 172.765 0.3 1 1132 102 102 VAL CA C 60.672 0.3 1 1133 102 102 VAL CB C 35.297 0.3 1 1134 102 102 VAL CG1 C 19.817 0.3 1 1135 102 102 VAL CG2 C 20.810 0.3 1 1136 102 102 VAL N N 129.370 0.3 1 1137 103 103 ASP H H 8.290 0.020 1 1138 103 103 ASP HA H 4.875 0.020 1 1139 103 103 ASP HB2 H 2.991 0.020 2 1140 103 103 ASP HB3 H 2.550 0.020 2 1141 103 103 ASP CA C 49.241 0.3 1 1142 103 103 ASP CB C 41.723 0.3 1 1143 103 103 ASP N N 124.317 0.3 1 1144 104 104 PRO HA H 4.610 0.020 1 1145 104 104 PRO HB2 H 2.093 0.020 2 1146 104 104 PRO HB3 H 1.935 0.020 2 1147 104 104 PRO HG2 H 1.482 0.020 1 1148 104 104 PRO HG3 H 1.482 0.020 1 1149 104 104 PRO HD2 H 3.901 0.020 2 1150 104 104 PRO HD3 H 3.808 0.020 2 1151 104 104 PRO C C 176.843 0.3 1 1152 104 104 PRO CA C 62.786 0.3 1 1153 104 104 PRO CB C 32.451 0.3 1 1154 104 104 PRO CG C 27.415 0.3 1 1155 104 104 PRO CD C 50.429 0.3 1 1156 105 105 GLU H H 8.113 0.020 1 1157 105 105 GLU HA H 4.118 0.020 1 1158 105 105 GLU HB2 H 2.034 0.020 1 1159 105 105 GLU HB3 H 2.034 0.020 1 1160 105 105 GLU HG2 H 2.309 0.020 2 1161 105 105 GLU HG3 H 2.192 0.020 2 1162 105 105 GLU C C 177.744 0.3 1 1163 105 105 GLU CA C 58.033 0.3 1 1164 105 105 GLU CB C 29.219 0.3 1 1165 105 105 GLU CG C 36.414 0.3 1 1166 105 105 GLU N N 116.876 0.3 1 1167 106 106 GLU H H 7.152 0.020 1 1168 106 106 GLU HA H 4.289 0.020 1 1169 106 106 GLU HB2 H 2.143 0.020 2 1170 106 106 GLU HB3 H 1.939 0.020 2 1171 106 106 GLU HG2 H 2.203 0.020 2 1172 106 106 GLU HG3 H 2.297 0.020 2 1173 106 106 GLU C C 175.983 0.3 1 1174 106 106 GLU CA C 56.719 0.3 1 1175 106 106 GLU CB C 30.930 0.3 1 1176 106 106 GLU CG C 35.651 0.3 1 1177 106 106 GLU N N 117.541 0.3 1 1178 107 107 ASP H H 7.842 0.020 1 1179 107 107 ASP HA H 5.095 0.020 1 1180 107 107 ASP HB2 H 2.731 0.020 2 1181 107 107 ASP HB3 H 2.381 0.020 2 1182 107 107 ASP CA C 50.858 0.3 1 1183 107 107 ASP CB C 41.524 0.3 1 1184 107 107 ASP N N 118.825 0.3 1 1185 108 108 PRO HA H 4.968 0.020 1 1186 108 108 PRO HB2 H 2.420 0.020 2 1187 108 108 PRO HB3 H 1.919 0.020 2 1188 108 108 PRO HG2 H 2.003 0.020 2 1189 108 108 PRO HG3 H 1.937 0.020 2 1190 108 108 PRO HD2 H 3.700 0.020 2 1191 108 108 PRO HD3 H 3.412 0.020 2 1192 108 108 PRO CA C 61.826 0.3 1 1193 108 108 PRO CB C 31.183 0.3 1 1194 108 108 PRO CG C 27.148 0.3 1 1195 108 108 PRO CD C 50.362 0.3 1 1196 109 109 PRO HA H 3.802 0.020 1 1197 109 109 PRO HB2 H 2.563 0.020 2 1198 109 109 PRO HB3 H 1.806 0.020 2 1199 109 109 PRO HG2 H 2.007 0.020 2 1200 109 109 PRO HG3 H 1.925 0.020 2 1201 109 109 PRO HD2 H 3.746 0.020 1 1202 109 109 PRO HD3 H 3.746 0.020 1 1203 109 109 PRO C C 176.455 0.3 1 1204 109 109 PRO CA C 61.864 0.3 1 1205 109 109 PRO CB C 32.285 0.3 1 1206 109 109 PRO CG C 27.882 0.3 1 1207 109 109 PRO CD C 50.539 0.3 1 1208 110 110 ASP H H 8.170 0.020 1 1209 110 110 ASP HA H 4.717 0.020 1 1210 110 110 ASP HB2 H 2.679 0.020 2 1211 110 110 ASP HB3 H 2.547 0.020 2 1212 110 110 ASP C C 175.817 0.3 1 1213 110 110 ASP CA C 52.081 0.3 1 1214 110 110 ASP CB C 41.788 0.3 1 1215 110 110 ASP N N 122.290 0.3 1 1216 111 111 PRO HA H 4.179 0.020 1 1217 111 111 PRO HB2 H 2.420 0.020 2 1218 111 111 PRO HB3 H 1.996 0.020 2 1219 111 111 PRO HG2 H 2.080 0.020 1 1220 111 111 PRO HG3 H 2.080 0.020 1 1221 111 111 PRO HD2 H 3.744 0.020 2 1222 111 111 PRO HD3 H 3.914 0.020 2 1223 111 111 PRO C C 177.467 0.3 1 1224 111 111 PRO CA C 64.550 0.3 1 1225 111 111 PRO CB C 31.857 0.3 1 1226 111 111 PRO CG C 27.537 0.3 1 1227 111 111 PRO CD C 50.608 0.3 1 1228 112 112 GLY H H 8.602 0.020 1 1229 112 112 GLY HA2 H 4.051 0.020 2 1230 112 112 GLY HA3 H 3.698 0.020 2 1231 112 112 GLY C C 175.539 0.3 1 1232 112 112 GLY CA C 44.997 0.3 1 1233 112 112 GLY N N 105.342 0.3 1 1234 113 113 ALA H H 7.795 0.020 1 1235 113 113 ALA HA H 3.955 0.020 1 1236 113 113 ALA HB H 1.075 0.020 1 1237 113 113 ALA C C 175.941 0.3 1 1238 113 113 ALA CA C 55.918 0.3 1 1239 113 113 ALA CB C 16.365 0.3 1 1240 113 113 ALA N N 125.851 0.3 1 1241 114 114 PRO HA H 3.994 0.020 1 1242 114 114 PRO HB2 H 1.626 0.020 2 1243 114 114 PRO HB3 H 1.433 0.020 2 1244 114 114 PRO HG2 H 1.357 0.020 2 1245 114 114 PRO HG3 H 1.229 0.020 2 1246 114 114 PRO HD2 H 3.355 0.020 1 1247 114 114 PRO HD3 H 3.355 0.020 1 1248 114 114 PRO C C 176.760 0.3 1 1249 114 114 PRO CA C 64.743 0.3 1 1250 114 114 PRO CB C 30.666 0.3 1 1251 114 114 PRO CG C 28.182 0.3 1 1252 114 114 PRO CD C 50.162 0.3 1 1253 115 115 LEU H H 6.880 0.020 1 1254 115 115 LEU HA H 4.283 0.020 1 1255 115 115 LEU HB2 H 1.689 0.020 2 1256 115 115 LEU HB3 H 1.645 0.020 2 1257 115 115 LEU HG H 1.692 0.020 1 1258 115 115 LEU HD1 H 0.964 0.020 2 1259 115 115 LEU HD2 H 0.915 0.020 2 1260 115 115 LEU C C 178.507 0.3 1 1261 115 115 LEU CA C 55.799 0.3 1 1262 115 115 LEU CB C 41.259 0.3 1 1263 115 115 LEU CG C 27.551 0.3 1 1264 115 115 LEU CD1 C 25.001 0.3 1 1265 115 115 LEU CD2 C 22.914 0.3 1 1266 115 115 LEU N N 113.120 0.3 1 1267 116 116 LEU H H 7.829 0.020 1 1268 116 116 LEU HA H 3.953 0.020 1 1269 116 116 LEU HB2 H 1.717 0.020 2 1270 116 116 LEU HB3 H 1.241 0.020 2 1271 116 116 LEU HG H 1.737 0.020 1 1272 116 116 LEU HD1 H 0.763 0.020 2 1273 116 116 LEU HD2 H 0.816 0.020 2 1274 116 116 LEU C C 176.427 0.3 1 1275 116 116 LEU CA C 57.072 0.3 1 1276 116 116 LEU CB C 43.307 0.3 1 1277 116 116 LEU CG C 26.830 0.3 1 1278 116 116 LEU CD1 C 25.970 0.3 1 1279 116 116 LEU CD2 C 22.927 0.3 1 1280 116 116 LEU N N 116.896 0.3 1 1281 117 117 LEU H H 6.979 0.020 1 1282 117 117 LEU HA H 4.951 0.020 1 1283 117 117 LEU HB2 H 1.184 0.020 2 1284 117 117 LEU HB3 H 1.208 0.020 2 1285 117 117 LEU HG H 1.343 0.020 1 1286 117 117 LEU HD1 H 0.674 0.020 2 1287 117 117 LEU HD2 H 0.907 0.020 2 1288 117 117 LEU C C 173.556 0.3 1 1289 117 117 LEU CA C 50.326 0.3 1 1290 117 117 LEU CB C 45.496 0.3 1 1291 117 117 LEU CG C 26.681 0.3 1 1292 117 117 LEU CD1 C 26.338 0.3 1 1293 117 117 LEU CD2 C 24.080 0.3 1 1294 117 117 LEU N N 112.681 0.3 1 1295 118 118 PRO HA H 4.558 0.020 1 1296 118 118 PRO HB2 H 2.414 0.020 2 1297 118 118 PRO HB3 H 2.094 0.020 2 1298 118 118 PRO HG2 H 2.138 0.020 2 1299 118 118 PRO HG3 H 2.122 0.020 2 1300 118 118 PRO HD2 H 3.409 0.020 2 1301 118 118 PRO HD3 H 3.807 0.020 2 1302 118 118 PRO C C 177.571 0.3 1 1303 118 118 PRO CA C 61.805 0.3 1 1304 118 118 PRO CB C 32.427 0.3 1 1305 118 118 PRO CG C 27.409 0.3 1 1306 118 118 PRO CD C 50.337 0.3 1 1307 119 119 GLU H H 8.621 0.020 1 1308 119 119 GLU HA H 2.813 0.020 1 1309 119 119 GLU HB2 H 1.682 0.020 2 1310 119 119 GLU HB3 H 1.633 0.020 2 1311 119 119 GLU HG2 H 1.931 0.020 2 1312 119 119 GLU HG3 H 1.825 0.020 2 1313 119 119 GLU C C 177.509 0.3 1 1314 119 119 GLU CA C 59.208 0.3 1 1315 119 119 GLU CB C 29.830 0.3 1 1316 119 119 GLU CG C 35.167 0.3 1 1317 119 119 GLU N N 123.768 0.3 1 1318 120 120 ASP H H 8.435 0.020 1 1319 120 120 ASP HA H 4.078 0.020 1 1320 120 120 ASP HB2 H 2.550 0.020 1 1321 120 120 ASP HB3 H 2.550 0.020 1 1322 120 120 ASP C C 178.230 0.3 1 1323 120 120 ASP CA C 56.998 0.3 1 1324 120 120 ASP CB C 40.083 0.3 1 1325 120 120 ASP N N 115.163 0.3 1 1326 121 121 LEU H H 6.956 0.020 1 1327 121 121 LEU HA H 4.011 0.020 1 1328 121 121 LEU HB2 H 1.801 0.020 2 1329 121 121 LEU HB3 H 1.713 0.020 2 1330 121 121 LEU HG H 1.780 0.020 1 1331 121 121 LEU HD1 H 0.998 0.020 2 1332 121 121 LEU HD2 H 0.957 0.020 2 1333 121 121 LEU C C 178.174 0.3 1 1334 121 121 LEU CA C 58.281 0.3 1 1335 121 121 LEU CB C 42.925 0.3 1 1336 121 121 LEU CG C 27.757 0.3 1 1337 121 121 LEU CD1 C 26.378 0.3 1 1338 121 121 LEU CD2 C 26.075 0.3 1 1339 121 121 LEU N N 121.446 0.3 1 1340 122 122 CYS H H 7.097 0.020 1 1341 122 122 CYS HA H 4.203 0.020 1 1342 122 122 CYS HB2 H 3.612 0.020 2 1343 122 122 CYS HB3 H 2.915 0.020 2 1344 122 122 CYS C C 178.174 0.3 1 1345 122 122 CYS CA C 63.172 0.3 1 1346 122 122 CYS CB C 26.362 0.3 1 1347 122 122 CYS N N 117.304 0.3 1 1348 123 123 ARG H H 8.257 0.020 1 1349 123 123 ARG HA H 4.011 0.020 1 1350 123 123 ARG HB2 H 1.769 0.020 2 1351 123 123 ARG HB3 H 1.696 0.020 2 1352 123 123 ARG HD2 H 3.208 0.020 2 1353 123 123 ARG HD3 H 3.082 0.020 2 1354 123 123 ARG C C 178.479 0.3 1 1355 123 123 ARG CA C 59.550 0.3 1 1356 123 123 ARG CB C 30.665 0.3 1 1357 123 123 ARG CD C 43.120 0.3 1 1358 123 123 ARG N N 115.935 0.3 1 1359 124 124 ARG H H 7.962 0.020 1 1360 124 124 ARG HA H 3.847 0.020 1 1361 124 124 ARG HB2 H 1.767 0.020 2 1362 124 124 ARG HB3 H 1.368 0.020 2 1363 124 124 ARG HG2 H 1.065 0.020 2 1364 124 124 ARG HG3 H 0.645 0.020 2 1365 124 124 ARG HD2 H 2.838 0.020 2 1366 124 124 ARG HD3 H 2.747 0.020 2 1367 124 124 ARG C C 178.119 0.3 1 1368 124 124 ARG CA C 59.172 0.3 1 1369 124 124 ARG CB C 30.230 0.3 1 1370 124 124 ARG CG C 26.566 0.3 1 1371 124 124 ARG CD C 43.499 0.3 1 1372 124 124 ARG N N 118.844 0.3 1 1373 125 125 TYR H H 7.245 0.020 1 1374 125 125 TYR HA H 4.888 0.020 1 1375 125 125 TYR HB2 H 3.192 0.020 2 1376 125 125 TYR HB3 H 2.587 0.020 2 1377 125 125 TYR HD1 H 7.149 0.020 1 1378 125 125 TYR HD2 H 7.149 0.020 1 1379 125 125 TYR HE1 H 6.906 0.020 1 1380 125 125 TYR HE2 H 6.906 0.020 1 1381 125 125 TYR C C 176.205 0.3 1 1382 125 125 TYR CA C 57.472 0.3 1 1383 125 125 TYR CB C 41.686 0.3 1 1384 125 125 TYR CD1 C 132.495 0.3 1 1385 125 125 TYR CD2 C 132.495 0.3 1 1386 125 125 TYR CE1 C 118.295 0.3 1 1387 125 125 TYR CE2 C 118.295 0.3 1 1388 125 125 TYR N N 111.567 0.3 1 1389 126 126 GLY H H 8.255 0.020 1 1390 126 126 GLY HA2 H 3.852 0.020 2 1391 126 126 GLY HA3 H 3.877 0.020 2 1392 126 126 GLY C C 173.584 0.3 1 1393 126 126 GLY CA C 48.358 0.3 1 1394 126 126 GLY N N 113.583 0.3 1 1395 127 127 VAL H H 7.860 0.020 1 1396 127 127 VAL HA H 5.590 0.020 1 1397 127 127 VAL HB H 2.063 0.020 1 1398 127 127 VAL HG1 H 0.730 0.020 2 1399 127 127 VAL HG2 H 0.836 0.020 2 1400 127 127 VAL C C 173.930 0.3 1 1401 127 127 VAL CA C 57.274 0.3 1 1402 127 127 VAL CB C 34.704 0.3 1 1403 127 127 VAL CG1 C 19.288 0.3 1 1404 127 127 VAL CG2 C 23.390 0.3 1 1405 127 127 VAL N N 109.598 0.3 1 1406 128 128 PHE H H 8.432 0.020 1 1407 128 128 PHE HA H 5.074 0.020 1 1408 128 128 PHE HB2 H 3.109 0.020 2 1409 128 128 PHE HB3 H 2.676 0.020 2 1410 128 128 PHE HD1 H 7.144 0.020 1 1411 128 128 PHE HD2 H 7.144 0.020 1 1412 128 128 PHE C C 172.987 0.3 1 1413 128 128 PHE CA C 56.507 0.3 1 1414 128 128 PHE CB C 44.619 0.3 1 1415 128 128 PHE CD1 C 132.326 0.3 1 1416 128 128 PHE CD2 C 132.326 0.3 1 1417 128 128 PHE N N 115.923 0.3 1 1418 129 129 PRO HA H 4.316 0.020 1 1419 129 129 PRO HB2 H 1.629 0.020 2 1420 129 129 PRO HB3 H 1.523 0.020 2 1421 129 129 PRO HG2 H 1.438 0.020 2 1422 129 129 PRO HG3 H 1.295 0.020 2 1423 129 129 PRO HD2 H 3.306 0.020 2 1424 129 129 PRO HD3 H 2.187 0.020 2 1425 129 129 PRO C C 171.226 0.3 1 1426 129 129 PRO CA C 62.291 0.3 1 1427 129 129 PRO CB C 31.476 0.3 1 1428 129 129 PRO CG C 27.757 0.3 1 1429 129 129 PRO CD C 50.112 0.3 1 1430 130 130 HIS H H 8.749 0.020 1 1431 130 130 HIS HA H 4.622 0.020 1 1432 130 130 HIS HB2 H 2.908 0.020 2 1433 130 130 HIS HB3 H 2.802 0.020 2 1434 130 130 HIS HD2 H 7.040 0.020 1 1435 130 130 HIS HE1 H 7.449 0.020 1 1436 130 130 HIS C C 174.471 0.3 1 1437 130 130 HIS CA C 59.167 0.3 1 1438 130 130 HIS CB C 35.764 0.3 1 1439 130 130 HIS CD2 C 131.208 0.3 1 1440 130 130 HIS CE1 C 139.302 0.3 1 1441 130 130 HIS N N 123.547 0.3 1 1442 131 131 ARG H H 7.048 0.020 1 1443 131 131 ARG HA H 4.244 0.020 1 1444 131 131 ARG HB2 H 1.826 0.020 2 1445 131 131 ARG HB3 H 1.550 0.020 2 1446 131 131 ARG HG2 H 1.396 0.020 2 1447 131 131 ARG HG3 H 1.072 0.020 2 1448 131 131 ARG HD2 H 3.104 0.020 2 1449 131 131 ARG HD3 H 3.062 0.020 2 1450 131 131 ARG C C 173.029 0.3 1 1451 131 131 ARG CA C 55.176 0.3 1 1452 131 131 ARG CB C 32.519 0.3 1 1453 131 131 ARG CG C 26.566 0.3 1 1454 131 131 ARG CD C 43.239 0.3 1 1455 131 131 ARG N N 108.269 0.3 1 1456 132 132 LEU H H 8.632 0.020 1 1457 132 132 LEU HA H 4.912 0.020 1 1458 132 132 LEU HB2 H 1.403 0.020 2 1459 132 132 LEU HB3 H 1.201 0.020 2 1460 132 132 LEU HG H 1.108 0.020 1 1461 132 132 LEU HD1 H 0.258 0.020 2 1462 132 132 LEU HD2 H 0.218 0.020 2 1463 132 132 LEU C C 176.219 0.3 1 1464 132 132 LEU CA C 53.551 0.3 1 1465 132 132 LEU CB C 43.245 0.3 1 1466 132 132 LEU CG C 26.617 0.3 1 1467 132 132 LEU CD1 C 24.032 0.3 1 1468 132 132 LEU CD2 C 23.499 0.3 1 1469 132 132 LEU N N 123.320 0.3 1 1470 133 133 GLU H H 8.984 0.020 1 1471 133 133 GLU HA H 4.491 0.020 1 1472 133 133 GLU HB2 H 1.907 0.020 2 1473 133 133 GLU HB3 H 1.794 0.020 2 1474 133 133 GLU HG2 H 2.100 0.020 1 1475 133 133 GLU HG3 H 2.100 0.020 1 1476 133 133 GLU C C 176.510 0.3 1 1477 133 133 GLU CA C 54.517 0.3 1 1478 133 133 GLU CB C 30.732 0.3 1 1479 133 133 GLU CG C 35.972 0.3 1 1480 133 133 GLU N N 126.610 0.3 1 1481 134 134 GLY H H 8.737 0.020 1 1482 134 134 GLY HA2 H 3.948 0.020 2 1483 134 134 GLY HA3 H 3.594 0.020 2 1484 134 134 GLY C C 173.750 0.3 1 1485 134 134 GLY CA C 47.520 0.3 1 1486 134 134 GLY N N 116.409 0.3 1 1487 135 135 ASN H H 8.544 0.020 1 1488 135 135 ASN HA H 4.775 0.020 1 1489 135 135 ASN HB2 H 2.952 0.020 2 1490 135 135 ASN HB3 H 2.897 0.020 2 1491 135 135 ASN C C 173.473 0.3 1 1492 135 135 ASN CA C 52.644 0.3 1 1493 135 135 ASN CB C 39.074 0.3 1 1494 135 135 ASN N N 124.619 0.3 1 1495 136 136 ARG H H 7.861 0.020 1 1496 136 136 ARG HA H 4.905 0.020 1 1497 136 136 ARG HB2 H 1.851 0.020 2 1498 136 136 ARG HB3 H 1.662 0.020 2 1499 136 136 ARG HG2 H 1.541 0.020 2 1500 136 136 ARG HG3 H 1.407 0.020 2 1501 136 136 ARG HD2 H 3.153 0.020 1 1502 136 136 ARG HD3 H 3.153 0.020 1 1503 136 136 ARG C C 173.662 0.3 1 1504 136 136 ARG CA C 54.773 0.3 1 1505 136 136 ARG CB C 32.188 0.3 1 1506 136 136 ARG CG C 27.624 0.3 1 1507 136 136 ARG CD C 43.900 0.3 1 1508 136 136 ARG N N 119.144 0.3 1 1509 137 137 LEU H H 8.965 0.020 1 1510 137 137 LEU HA H 4.596 0.020 1 1511 137 137 LEU HB2 H 1.726 0.020 2 1512 137 137 LEU HB3 H 0.915 0.020 2 1513 137 137 LEU HG H 1.235 0.020 1 1514 137 137 LEU HD1 H 0.707 0.020 2 1515 137 137 LEU HD2 H 0.638 0.020 2 1516 137 137 LEU C C 174.707 0.3 1 1517 137 137 LEU CA C 53.462 0.3 1 1518 137 137 LEU CB C 43.377 0.3 1 1519 137 137 LEU CG C 27.363 0.3 1 1520 137 137 LEU CD1 C 26.377 0.3 1 1521 137 137 LEU CD2 C 23.846 0.3 1 1522 137 137 LEU N N 126.340 0.3 1 1523 138 138 VAL H H 8.901 0.020 1 1524 138 138 VAL HA H 4.631 0.020 1 1525 138 138 VAL HB H 2.111 0.020 1 1526 138 138 VAL HG1 H 0.810 0.020 2 1527 138 138 VAL HG2 H 0.886 0.020 2 1528 138 138 VAL C C 173.847 0.3 1 1529 138 138 VAL CA C 62.755 0.3 1 1530 138 138 VAL CB C 31.261 0.3 1 1531 138 138 VAL CG1 C 20.482 0.3 1 1532 138 138 VAL CG2 C 20.531 0.3 1 1533 138 138 VAL N N 129.546 0.3 1 1534 139 139 LEU H H 8.147 0.020 1 1535 139 139 LEU HA H 4.617 0.020 1 1536 139 139 LEU HB2 H 1.696 0.020 2 1537 139 139 LEU HB3 H 0.802 0.020 2 1538 139 139 LEU HG H 1.295 0.020 1 1539 139 139 LEU HD1 H 0.758 0.020 2 1540 139 139 LEU HD2 H 0.546 0.020 2 1541 139 139 LEU C C 174.873 0.3 1 1542 139 139 LEU CA C 52.562 0.3 1 1543 139 139 LEU CB C 46.754 0.3 1 1544 139 139 LEU CG C 26.767 0.3 1 1545 139 139 LEU CD1 C 26.767 0.3 1 1546 139 139 LEU CD2 C 23.869 0.3 1 1547 139 139 LEU N N 132.614 0.3 1 1548 140 140 LEU H H 9.067 0.020 1 1549 140 140 LEU HA H 4.286 0.020 1 1550 140 140 LEU HB2 H 2.010 0.020 2 1551 140 140 LEU HB3 H 0.996 0.020 2 1552 140 140 LEU HG H 1.873 0.020 1 1553 140 140 LEU HD1 H 0.584 0.020 2 1554 140 140 LEU HD2 H 0.267 0.020 2 1555 140 140 LEU C C 177.425 0.3 1 1556 140 140 LEU CA C 54.902 0.3 1 1557 140 140 LEU CB C 41.750 0.3 1 1558 140 140 LEU CG C 26.566 0.3 1 1559 140 140 LEU CD1 C 25.507 0.3 1 1560 140 140 LEU CD2 C 21.625 0.3 1 1561 140 140 LEU N N 124.365 0.3 1 1562 141 141 MET H H 8.756 0.020 1 1563 141 141 MET HA H 4.881 0.020 1 1564 141 141 MET HB2 H 1.499 0.020 2 1565 141 141 MET HB3 H 1.472 0.020 2 1566 141 141 MET HG2 H 2.649 0.020 2 1567 141 141 MET HG3 H 2.121 0.020 2 1568 141 141 MET C C 174.887 0.3 1 1569 141 141 MET CA C 54.966 0.3 1 1570 141 141 MET CB C 37.154 0.3 1 1571 141 141 MET CG C 31.351 0.3 1 1572 141 141 MET N N 118.667 0.3 1 1573 142 142 LYS H H 8.245 0.020 1 1574 142 142 LYS HA H 4.797 0.020 1 1575 142 142 LYS HB2 H 2.074 0.020 2 1576 142 142 LYS HB3 H 1.760 0.020 2 1577 142 142 LYS HG2 H 1.490 0.020 2 1578 142 142 LYS HG3 H 1.903 0.020 2 1579 142 142 LYS HD2 H 1.768 0.020 1 1580 142 142 LYS HD3 H 1.768 0.020 1 1581 142 142 LYS HE2 H 3.082 0.020 1 1582 142 142 LYS HE3 H 3.082 0.020 1 1583 142 142 LYS C C 177.453 0.3 1 1584 142 142 LYS CA C 57.040 0.3 1 1585 142 142 LYS CB C 31.924 0.3 1 1586 142 142 LYS CG C 24.244 0.3 1 1587 142 142 LYS CD C 30.451 0.3 1 1588 142 142 LYS CE C 42.180 0.3 1 1589 142 142 LYS N N 120.159 0.3 1 1590 143 143 ASP H H 8.280 0.020 1 1591 143 143 ASP HA H 5.124 0.020 1 1592 143 143 ASP HB2 H 3.045 0.020 2 1593 143 143 ASP HB3 H 2.620 0.020 2 1594 143 143 ASP C C 174.263 0.3 1 1595 143 143 ASP CA C 50.670 0.3 1 1596 143 143 ASP CB C 41.501 0.3 1 1597 143 143 ASP N N 116.775 0.3 1 1598 144 144 PRO HA H 5.004 0.020 1 1599 144 144 PRO HB2 H 1.771 0.020 1 1600 144 144 PRO HB3 H 1.771 0.020 1 1601 144 144 PRO HG2 H 1.713 0.020 2 1602 144 144 PRO HG3 H 1.659 0.020 2 1603 144 144 PRO HD2 H 3.942 0.020 2 1604 144 144 PRO HD3 H 3.425 0.020 2 1605 144 144 PRO C C 174.873 0.3 1 1606 144 144 PRO CA C 62.842 0.3 1 1607 144 144 PRO CB C 32.122 0.3 1 1608 144 144 PRO CG C 27.558 0.3 1 1609 144 144 PRO CD C 49.909 0.3 1 1610 145 145 ARG H H 7.662 0.020 1 1611 145 145 ARG HA H 4.242 0.020 1 1612 145 145 ARG HB2 H 2.063 0.020 2 1613 145 145 ARG HB3 H 1.929 0.020 2 1614 145 145 ARG HG2 H 1.710 0.020 2 1615 145 145 ARG HG3 H 1.576 0.020 2 1616 145 145 ARG HD2 H 3.287 0.020 2 1617 145 145 ARG HD3 H 3.238 0.020 2 1618 145 145 ARG C C 176.455 0.3 1 1619 145 145 ARG CA C 55.886 0.3 1 1620 145 145 ARG CB C 29.407 0.3 1 1621 145 145 ARG CG C 28.049 0.3 1 1622 145 145 ARG CD C 43.650 0.3 1 1623 145 145 ARG N N 114.819 0.3 1 1624 146 146 ASN H H 7.330 0.020 1 1625 146 146 ASN HA H 4.647 0.020 1 1626 146 146 ASN HB2 H 3.090 0.020 2 1627 146 146 ASN HB3 H 2.739 0.020 2 1628 146 146 ASN HD21 H 8.267 0.020 1 1629 146 146 ASN HD22 H 6.789 0.020 1 1630 146 146 ASN C C 174.665 0.3 1 1631 146 146 ASN CA C 52.580 0.3 1 1632 146 146 ASN CB C 36.558 0.3 1 1633 146 146 ASN N N 116.930 0.3 1 1634 146 146 ASN ND2 N 110.902 0.3 1 1635 147 147 ILE H H 7.862 0.020 1 1636 147 147 ILE HA H 3.762 0.020 1 1637 147 147 ILE HB H 1.956 0.020 1 1638 147 147 ILE HG12 H 1.395 0.020 2 1639 147 147 ILE HG13 H 1.513 0.020 2 1640 147 147 ILE HG2 H 0.983 0.020 1 1641 147 147 ILE HD1 H 0.879 0.020 1 1642 147 147 ILE C C 176.995 0.3 1 1643 147 147 ILE CA C 62.929 0.3 1 1644 147 147 ILE CB C 37.599 0.3 1 1645 147 147 ILE CG1 C 27.669 0.3 1 1646 147 147 ILE CG2 C 18.362 0.3 1 1647 147 147 ILE CD1 C 12.637 0.3 1 1648 147 147 ILE N N 125.227 0.3 1 1649 148 148 LEU H H 7.582 0.020 1 1650 148 148 LEU HA H 4.072 0.020 1 1651 148 148 LEU HB2 H 1.800 0.020 2 1652 148 148 LEU HB3 H 1.701 0.020 2 1653 148 148 LEU HG H 1.724 0.020 1 1654 148 148 LEU HD1 H 1.006 0.020 2 1655 148 148 LEU HD2 H 0.971 0.020 2 1656 148 148 LEU C C 179.020 0.3 1 1657 148 148 LEU CA C 57.828 0.3 1 1658 148 148 LEU CB C 40.862 0.3 1 1659 148 148 LEU CG C 27.360 0.3 1 1660 148 148 LEU CD1 C 24.779 0.3 1 1661 148 148 LEU CD2 C 24.052 0.3 1 1662 148 148 LEU N N 121.545 0.3 1 1663 149 149 ALA H H 6.670 0.020 1 1664 149 149 ALA HA H 2.573 0.020 1 1665 149 149 ALA HB H 0.774 0.020 1 1666 149 149 ALA C C 178.936 0.3 1 1667 149 149 ALA CA C 53.908 0.3 1 1668 149 149 ALA CB C 18.748 0.3 1 1669 149 149 ALA N N 119.181 0.3 1 1670 150 150 LEU H H 6.884 0.020 1 1671 150 150 LEU HA H 3.652 0.020 1 1672 150 150 LEU HB2 H 1.775 0.020 1 1673 150 150 LEU HB3 H 1.775 0.020 1 1674 150 150 LEU HG H 1.500 0.020 1 1675 150 150 LEU HD1 H 0.816 0.020 2 1676 150 150 LEU HD2 H 0.774 0.020 2 1677 150 150 LEU C C 178.895 0.3 1 1678 150 150 LEU CA C 58.244 0.3 1 1679 150 150 LEU CB C 41.764 0.3 1 1680 150 150 LEU CG C 27.227 0.3 1 1681 150 150 LEU CD1 C 24.869 0.3 1 1682 150 150 LEU CD2 C 24.118 0.3 1 1683 150 150 LEU N N 115.425 0.3 1 1684 151 151 ASP H H 8.325 0.020 1 1685 151 151 ASP HA H 4.420 0.020 1 1686 151 151 ASP HB2 H 2.780 0.020 2 1687 151 151 ASP HB3 H 2.625 0.020 2 1688 151 151 ASP C C 179.140 0.3 1 1689 151 151 ASP CA C 57.626 0.3 1 1690 151 151 ASP CB C 40.001 0.3 1 1691 151 151 ASP N N 119.716 0.3 1 1692 152 152 ASP H H 7.946 0.020 1 1693 152 152 ASP HA H 4.736 0.020 1 1694 152 152 ASP HB2 H 2.843 0.020 2 1695 152 152 ASP HB3 H 2.639 0.020 2 1696 152 152 ASP C C 180.088 0.3 1 1697 152 152 ASP CA C 57.202 0.3 1 1698 152 152 ASP CB C 40.175 0.3 1 1699 152 152 ASP N N 121.180 0.3 1 1700 153 153 VAL H H 8.456 0.020 1 1701 153 153 VAL HA H 3.567 0.020 1 1702 153 153 VAL HB H 2.259 0.020 1 1703 153 153 VAL HG1 H 0.893 0.020 2 1704 153 153 VAL HG2 H 0.999 0.020 2 1705 153 153 VAL C C 177.106 0.3 1 1706 153 153 VAL CA C 67.201 0.3 1 1707 153 153 VAL CB C 31.129 0.3 1 1708 153 153 VAL CG1 C 21.802 0.3 1 1709 153 153 VAL CG2 C 23.522 0.3 1 1710 153 153 VAL N N 122.307 0.3 1 1711 154 154 ARG H H 8.325 0.020 1 1712 154 154 ARG HA H 3.885 0.020 1 1713 154 154 ARG HB2 H 2.036 0.020 2 1714 154 154 ARG HB3 H 1.928 0.020 2 1715 154 154 ARG HG2 H 1.668 0.020 1 1716 154 154 ARG HG3 H 1.668 0.020 1 1717 154 154 ARG HD2 H 3.308 0.020 1 1718 154 154 ARG HD3 H 3.308 0.020 1 1719 154 154 ARG C C 179.603 0.3 1 1720 154 154 ARG CA C 60.768 0.3 1 1721 154 154 ARG CB C 30.185 0.3 1 1722 154 154 ARG CG C 28.881 0.3 1 1723 154 154 ARG CD C 43.503 0.3 1 1724 154 154 ARG N N 118.877 0.3 1 1725 155 155 LEU H H 8.083 0.020 1 1726 155 155 LEU HA H 4.121 0.020 1 1727 155 155 LEU HB2 H 1.850 0.020 2 1728 155 155 LEU HB3 H 1.752 0.020 2 1729 155 155 LEU HG H 1.701 0.020 1 1730 155 155 LEU HD1 H 0.957 0.020 2 1731 155 155 LEU HD2 H 0.926 0.020 2 1732 155 155 LEU C C 178.576 0.3 1 1733 155 155 LEU CA C 58.011 0.3 1 1734 155 155 LEU CB C 41.855 0.3 1 1735 155 155 LEU CG C 26.909 0.3 1 1736 155 155 LEU CD1 C 24.276 0.3 1 1737 155 155 LEU CD2 C 24.159 0.3 1 1738 155 155 LEU N N 119.944 0.3 1 1739 156 156 ALA H H 8.059 0.020 1 1740 156 156 ALA HA H 4.059 0.020 1 1741 156 156 ALA HB H 1.492 0.020 1 1742 156 156 ALA C C 181.216 0.3 1 1743 156 156 ALA CA C 55.171 0.3 1 1744 156 156 ALA CB C 17.888 0.3 1 1745 156 156 ALA N N 122.476 0.3 1 1746 157 157 LEU H H 8.062 0.020 1 1747 157 157 LEU HA H 4.020 0.020 1 1748 157 157 LEU HB2 H 1.559 0.020 1 1749 157 157 LEU HB3 H 1.559 0.020 1 1750 157 157 LEU HG H 1.929 0.020 1 1751 157 157 LEU HD1 H 0.824 0.020 1 1752 157 157 LEU HD2 H 0.824 0.020 1 1753 157 157 LEU C C 179.270 0.3 1 1754 157 157 LEU CA C 58.094 0.3 1 1755 157 157 LEU CB C 41.195 0.3 1 1756 157 157 LEU CG C 26.948 0.3 1 1757 157 157 LEU CD1 C 26.014 0.3 1 1758 157 157 LEU CD2 C 23.279 0.3 1 1759 157 157 LEU N N 117.681 0.3 1 1760 158 158 LYS H H 8.170 0.020 1 1761 158 158 LYS HA H 4.078 0.020 1 1762 158 158 LYS HB2 H 2.005 0.020 1 1763 158 158 LYS HB3 H 2.005 0.020 1 1764 158 158 LYS HG2 H 1.477 0.020 2 1765 158 158 LYS HG3 H 1.587 0.020 2 1766 158 158 LYS HD2 H 1.680 0.020 2 1767 158 158 LYS HD3 H 1.584 0.020 2 1768 158 158 LYS HE2 H 2.984 0.020 1 1769 158 158 LYS HE3 H 2.984 0.020 1 1770 158 158 LYS C C 181.420 0.3 1 1771 158 158 LYS CA C 59.557 0.3 1 1772 158 158 LYS CB C 32.188 0.3 1 1773 158 158 LYS CG C 24.896 0.3 1 1774 158 158 LYS CD C 29.543 0.3 1 1775 158 158 LYS CE C 42.024 0.3 1 1776 158 158 LYS N N 121.029 0.3 1 1777 159 159 ARG H H 8.414 0.020 1 1778 159 159 ARG HA H 4.110 0.020 1 1779 159 159 ARG HB2 H 1.960 0.020 1 1780 159 159 ARG HB3 H 1.960 0.020 1 1781 159 159 ARG HG2 H 1.891 0.020 2 1782 159 159 ARG HG3 H 1.730 0.020 2 1783 159 159 ARG HD2 H 3.234 0.020 2 1784 159 159 ARG HD3 H 3.202 0.020 2 1785 159 159 ARG C C 177.925 0.3 1 1786 159 159 ARG CA C 59.177 0.3 1 1787 159 159 ARG CB C 30.004 0.3 1 1788 159 159 ARG CG C 28.113 0.3 1 1789 159 159 ARG CD C 43.638 0.3 1 1790 159 159 ARG N N 120.290 0.3 1 1791 160 160 LYS H H 7.295 0.020 1 1792 160 160 LYS HA H 4.391 0.020 1 1793 160 160 LYS HB2 H 2.058 0.020 2 1794 160 160 LYS HB3 H 1.851 0.020 2 1795 160 160 LYS HG2 H 1.684 0.020 1 1796 160 160 LYS HG3 H 1.684 0.020 1 1797 160 160 LYS HD2 H 1.719 0.020 1 1798 160 160 LYS HD3 H 1.719 0.020 1 1799 160 160 LYS HE2 H 3.021 0.020 1 1800 160 160 LYS HE3 H 3.021 0.020 1 1801 160 160 LYS C C 176.191 0.3 1 1802 160 160 LYS CA C 55.996 0.3 1 1803 160 160 LYS CB C 33.314 0.3 1 1804 160 160 LYS CG C 24.827 0.3 1 1805 160 160 LYS CD C 29.386 0.3 1 1806 160 160 LYS CE C 42.170 0.3 1 1807 160 160 LYS N N 116.808 0.3 1 1808 161 161 GLY H H 7.986 0.020 1 1809 161 161 GLY HA2 H 3.748 0.020 2 1810 161 161 GLY HA3 H 4.019 0.020 2 1811 161 161 GLY C C 173.986 0.3 1 1812 161 161 GLY CA C 45.734 0.3 1 1813 161 161 GLY N N 108.169 0.3 1 1814 162 162 LEU H H 7.704 0.020 1 1815 162 162 LEU HA H 4.250 0.020 1 1816 162 162 LEU HB2 H 1.555 0.020 2 1817 162 162 LEU HB3 H 0.598 0.020 2 1818 162 162 LEU HG H 1.414 0.020 1 1819 162 162 LEU HD1 H 0.713 0.020 2 1820 162 162 LEU HD2 H 0.918 0.020 2 1821 162 162 LEU C C 176.177 0.3 1 1822 162 162 LEU CA C 53.235 0.3 1 1823 162 162 LEU CB C 42.384 0.3 1 1824 162 162 LEU CG C 26.014 0.3 1 1825 162 162 LEU CD1 C 21.878 0.3 1 1826 162 162 LEU CD2 C 25.887 0.3 1 1827 162 162 LEU N N 119.829 0.3 1 1828 163 163 ASN H H 8.169 0.020 1 1829 163 163 ASN HA H 4.751 0.020 1 1830 163 163 ASN HB2 H 2.779 0.020 2 1831 163 163 ASN HB3 H 2.549 0.020 2 1832 163 163 ASN C C 174.527 0.3 1 1833 163 163 ASN CA C 52.324 0.3 1 1834 163 163 ASN CB C 38.412 0.3 1 1835 163 163 ASN N N 120.882 0.3 1 1836 164 164 TYR H H 6.624 0.020 1 1837 164 164 TYR HA H 4.956 0.020 1 1838 164 164 TYR HB2 H 3.076 0.020 2 1839 164 164 TYR HB3 H 2.320 0.020 2 1840 164 164 TYR HD2 H 6.863 0.020 1 1841 164 164 TYR HE2 H 6.771 0.020 1 1842 164 164 TYR C C 176.066 0.3 1 1843 164 164 TYR CA C 55.246 0.3 1 1844 164 164 TYR CB C 39.537 0.3 1 1845 164 164 TYR CD2 C 131.390 0.3 1 1846 164 164 TYR CE2 C 119.043 0.3 1 1847 164 164 TYR N N 118.027 0.3 1 1848 165 165 GLU H H 8.491 0.020 1 1849 165 165 GLU HA H 4.472 0.020 1 1850 165 165 GLU HB2 H 2.001 0.020 2 1851 165 165 GLU HB3 H 1.893 0.020 2 1852 165 165 GLU HG2 H 2.328 0.020 2 1853 165 165 GLU HG3 H 2.207 0.020 2 1854 165 165 GLU C C 175.456 0.3 1 1855 165 165 GLU CA C 55.196 0.3 1 1856 165 165 GLU CB C 31.394 0.3 1 1857 165 165 GLU CG C 36.225 0.3 1 1858 165 165 GLU N N 121.407 0.3 1 1859 166 166 VAL H H 8.634 0.020 1 1860 166 166 VAL HA H 4.446 0.020 1 1861 166 166 VAL HB H 1.900 0.020 1 1862 166 166 VAL HG1 H 0.759 0.020 2 1863 166 166 VAL HG2 H 0.872 0.020 2 1864 166 166 VAL C C 174.471 0.3 1 1865 166 166 VAL CA C 62.540 0.3 1 1866 166 166 VAL CB C 32.453 0.3 1 1867 166 166 VAL CG1 C 22.530 0.3 1 1868 166 166 VAL CG2 C 23.125 0.3 1 1869 166 166 VAL N N 123.755 0.3 1 1870 167 167 ALA H H 9.158 0.020 1 1871 167 167 ALA HA H 5.016 0.020 1 1872 167 167 ALA HB H 1.230 0.020 1 1873 167 167 ALA C C 173.653 0.3 1 1874 167 167 ALA CA C 48.133 0.3 1 1875 167 167 ALA CB C 20.337 0.3 1 1876 167 167 ALA N N 133.913 0.3 1 1877 168 168 PRO HA H 4.554 0.020 1 1878 168 168 PRO HB2 H 2.087 0.020 2 1879 168 168 PRO HB3 H 0.889 0.020 2 1880 168 168 PRO HG2 H 1.640 0.020 2 1881 168 168 PRO HG3 H 1.583 0.020 2 1882 168 168 PRO HD2 H 3.864 0.020 2 1883 168 168 PRO HD3 H 3.532 0.020 2 1884 168 168 PRO C C 174.693 0.3 1 1885 168 168 PRO CA C 62.915 0.3 1 1886 168 168 PRO CB C 33.181 0.3 1 1887 168 168 PRO CG C 27.757 0.3 1 1888 168 168 PRO CD C 51.068 0.3 1 1889 169 169 ALA H H 8.468 0.020 1 1890 169 169 ALA HA H 4.568 0.020 1 1891 169 169 ALA HB H 0.985 0.020 1 1892 169 169 ALA C C 174.873 0.3 1 1893 169 169 ALA CA C 50.446 0.3 1 1894 169 169 ALA CB C 22.822 0.3 1 1895 169 169 ALA N N 122.898 0.3 1 1896 170 170 VAL H H 8.954 0.020 1 1897 170 170 VAL HA H 4.727 0.020 1 1898 170 170 VAL HB H 2.031 0.020 1 1899 170 170 VAL HG1 H 0.918 0.020 2 1900 170 170 VAL HG2 H 1.197 0.020 2 1901 170 170 VAL C C 173.598 0.3 1 1902 170 170 VAL CA C 62.178 0.3 1 1903 170 170 VAL CB C 33.844 0.3 1 1904 170 170 VAL CG1 C 22.790 0.3 1 1905 170 170 VAL CG2 C 22.293 0.3 1 1906 170 170 VAL N N 120.241 0.3 1 1907 171 171 ALA H H 7.603 0.020 1 1908 171 171 ALA HA H 4.783 0.020 1 1909 171 171 ALA HB H 1.268 0.020 1 1910 171 171 ALA C C 176.524 0.3 1 1911 171 171 ALA CA C 49.882 0.3 1 1912 171 171 ALA CB C 23.449 0.3 1 1913 171 171 ALA N N 124.965 0.3 1 1914 172 172 THR H H 8.742 0.020 1 1915 172 172 THR HA H 4.298 0.020 1 1916 172 172 THR HB H 4.799 0.020 1 1917 172 172 THR HG2 H 1.450 0.020 1 1918 172 172 THR C C 174.929 0.3 1 1919 172 172 THR CA C 61.665 0.3 1 1920 172 172 THR CB C 69.926 0.3 1 1921 172 172 THR CG2 C 22.479 0.3 1 1922 172 172 THR N N 108.939 0.3 1 1923 173 173 GLU H H 8.980 0.020 1 1924 173 173 GLU HA H 3.851 0.020 1 1925 173 173 GLU HB2 H 2.167 0.020 1 1926 173 173 GLU HB3 H 2.167 0.020 1 1927 173 173 GLU HG2 H 2.261 0.020 1 1928 173 173 GLU HG3 H 2.261 0.020 1 1929 173 173 GLU C C 178.937 0.3 1 1930 173 173 GLU CA C 60.089 0.3 1 1931 173 173 GLU CB C 29.606 0.3 1 1932 173 173 GLU CG C 36.358 0.3 1 1933 173 173 GLU N N 121.441 0.3 1 1934 174 174 ALA H H 8.655 0.020 1 1935 174 174 ALA HA H 4.076 0.020 1 1936 174 174 ALA HB H 1.435 0.020 1 1937 174 174 ALA C C 179.880 0.3 1 1938 174 174 ALA CA C 55.107 0.3 1 1939 174 174 ALA CB C 18.417 0.3 1 1940 174 174 ALA N N 121.101 0.3 1 1941 175 175 ALA H H 8.016 0.020 1 1942 175 175 ALA HA H 3.982 0.020 1 1943 175 175 ALA HB H 1.433 0.020 1 1944 175 175 ALA C C 180.809 0.3 1 1945 175 175 ALA CA C 54.932 0.3 1 1946 175 175 ALA CB C 18.862 0.3 1 1947 175 175 ALA N N 121.249 0.3 1 1948 176 176 ILE H H 7.950 0.020 1 1949 176 176 ILE HA H 3.305 0.020 1 1950 176 176 ILE HB H 1.752 0.020 1 1951 176 176 ILE HG12 H 1.628 0.020 2 1952 176 176 ILE HG13 H 0.582 0.020 2 1953 176 176 ILE HG2 H 0.723 0.020 1 1954 176 176 ILE HD1 H 0.587 0.020 1 1955 176 176 ILE C C 177.467 0.3 1 1956 176 176 ILE CA C 65.786 0.3 1 1957 176 176 ILE CB C 38.313 0.3 1 1958 176 176 ILE CG1 C 30.487 0.3 1 1959 176 176 ILE CG2 C 16.868 0.3 1 1960 176 176 ILE CD1 C 13.818 0.3 1 1961 176 176 ILE N N 118.892 0.3 1 1962 177 177 THR H H 8.643 0.020 1 1963 177 177 THR HA H 3.808 0.020 1 1964 177 177 THR HB H 4.261 0.020 1 1965 177 177 THR HG2 H 1.260 0.020 1 1966 177 177 THR C C 176.080 0.3 1 1967 177 177 THR CA C 67.339 0.3 1 1968 177 177 THR CB C 68.563 0.3 1 1969 177 177 THR CG2 C 21.802 0.3 1 1970 177 177 THR N N 116.678 0.3 1 1971 178 178 LYS H H 7.724 0.020 1 1972 178 178 LYS HA H 3.987 0.020 1 1973 178 178 LYS HB2 H 1.837 0.020 1 1974 178 178 LYS HB3 H 1.837 0.020 1 1975 178 178 LYS HG2 H 1.504 0.020 2 1976 178 178 LYS HG3 H 1.316 0.020 2 1977 178 178 LYS HD2 H 1.619 0.020 1 1978 178 178 LYS HD3 H 1.619 0.020 1 1979 178 178 LYS HE2 H 2.900 0.020 1 1980 178 178 LYS HE3 H 2.900 0.020 1 1981 178 178 LYS C C 179.256 0.3 1 1982 178 178 LYS CA C 59.792 0.3 1 1983 178 178 LYS CB C 32.255 0.3 1 1984 178 178 LYS CG C 25.375 0.3 1 1985 178 178 LYS CD C 29.742 0.3 1 1986 178 178 LYS CE C 42.180 0.3 1 1987 178 178 LYS N N 120.869 0.3 1 1988 179 179 LEU H H 7.431 0.020 1 1989 179 179 LEU HA H 3.810 0.020 1 1990 179 179 LEU HB2 H 1.347 0.020 2 1991 179 179 LEU HB3 H -0.116 0.020 2 1992 179 179 LEU HG H 1.593 0.020 1 1993 179 179 LEU HD1 H 0.675 0.020 2 1994 179 179 LEU HD2 H 0.395 0.020 2 1995 179 179 LEU C C 178.576 0.3 1 1996 179 179 LEU CA C 57.851 0.3 1 1997 179 179 LEU CB C 40.202 0.3 1 1998 179 179 LEU CG C 25.347 0.3 1 1999 179 179 LEU CD1 C 22.812 0.3 1 2000 179 179 LEU CD2 C 26.217 0.3 1 2001 179 179 LEU N N 119.829 0.3 1 2002 180 180 ILE H H 8.364 0.020 1 2003 180 180 ILE HA H 3.998 0.020 1 2004 180 180 ILE HB H 2.125 0.020 1 2005 180 180 ILE HG12 H 1.247 0.020 2 2006 180 180 ILE HG13 H 2.287 0.020 2 2007 180 180 ILE HG2 H 1.116 0.020 1 2008 180 180 ILE HD1 H 0.957 0.020 1 2009 180 180 ILE C C 178.507 0.3 1 2010 180 180 ILE CA C 66.281 0.3 1 2011 180 180 ILE CB C 38.412 0.3 1 2012 180 180 ILE CG1 C 31.583 0.3 1 2013 180 180 ILE CG2 C 17.374 0.3 1 2014 180 180 ILE CD1 C 14.474 0.3 1 2015 180 180 ILE N N 120.212 0.3 1 2016 181 181 GLU H H 8.247 0.020 1 2017 181 181 GLU HA H 4.052 0.020 1 2018 181 181 GLU HB2 H 2.047 0.020 2 2019 181 181 GLU HB3 H 1.997 0.020 2 2020 181 181 GLU HG2 H 2.456 0.020 2 2021 181 181 GLU HG3 H 2.266 0.020 2 2022 181 181 GLU C C 178.729 0.3 1 2023 181 181 GLU CA C 59.037 0.3 1 2024 181 181 GLU CB C 29.275 0.3 1 2025 181 181 GLU CG C 36.424 0.3 1 2026 181 181 GLU N N 118.153 0.3 1 2027 182 182 ARG H H 7.926 0.020 1 2028 182 182 ARG HA H 3.934 0.020 1 2029 182 182 ARG HB2 H 1.759 0.020 2 2030 182 182 ARG HB3 H 1.569 0.020 2 2031 182 182 ARG HG2 H 1.209 0.020 2 2032 182 182 ARG HG3 H 0.795 0.020 2 2033 182 182 ARG HD2 H 2.875 0.020 2 2034 182 182 ARG HD3 H 2.773 0.020 2 2035 182 182 ARG C C 178.022 0.3 1 2036 182 182 ARG CA C 58.674 0.3 1 2037 182 182 ARG CB C 30.599 0.3 1 2038 182 182 ARG CG C 26.566 0.3 1 2039 182 182 ARG CD C 43.473 0.3 1 2040 182 182 ARG N N 118.058 0.3 1 2041 183 183 PHE H H 8.318 0.020 1 2042 183 183 PHE HA H 4.386 0.020 1 2043 183 183 PHE HB2 H 2.717 0.020 1 2044 183 183 PHE HB3 H 2.717 0.020 1 2045 183 183 PHE HD1 H 7.480 0.020 1 2046 183 183 PHE HD2 H 7.480 0.020 1 2047 183 183 PHE HE1 H 7.283 0.020 1 2048 183 183 PHE HE2 H 7.283 0.020 1 2049 183 183 PHE C C 176.663 0.3 1 2050 183 183 PHE CA C 61.231 0.3 1 2051 183 183 PHE CB C 39.701 0.3 1 2052 183 183 PHE CD1 C 132.269 0.3 1 2053 183 183 PHE CD2 C 132.269 0.3 1 2054 183 183 PHE CE1 C 129.780 0.3 1 2055 183 183 PHE CE2 C 129.780 0.3 1 2056 183 183 PHE N N 113.928 0.3 1 2057 184 184 TYR H H 8.601 0.020 1 2058 184 184 TYR HA H 5.032 0.020 1 2059 184 184 TYR HB2 H 3.246 0.020 2 2060 184 184 TYR HB3 H 3.088 0.020 2 2061 184 184 TYR HD1 H 7.426 0.020 1 2062 184 184 TYR HE1 H 6.979 0.020 1 2063 184 184 TYR C C 176.829 0.3 1 2064 184 184 TYR CA C 57.758 0.3 1 2065 184 184 TYR CB C 38.263 0.3 1 2066 184 184 TYR CD1 C 132.518 0.3 1 2067 184 184 TYR CE1 C 118.230 0.3 1 2068 184 184 TYR N N 116.896 0.3 1 2069 185 185 GLY H H 7.639 0.020 1 2070 185 185 GLY HA2 H 4.183 0.020 2 2071 185 185 GLY HA3 H 4.069 0.020 2 2072 185 185 GLY C C 173.903 0.3 1 2073 185 185 GLY CA C 45.464 0.3 1 2074 185 185 GLY N N 108.129 0.3 1 2075 186 186 LYS H H 8.125 0.020 1 2076 186 186 LYS HA H 4.348 0.020 1 2077 186 186 LYS HB2 H 1.858 0.020 2 2078 186 186 LYS HB3 H 1.738 0.020 2 2079 186 186 LYS HG2 H 1.447 0.020 2 2080 186 186 LYS HG3 H 1.409 0.020 2 2081 186 186 LYS HD2 H 1.682 0.020 1 2082 186 186 LYS HD3 H 1.682 0.020 1 2083 186 186 LYS C C 176.316 0.3 1 2084 186 186 LYS CA C 56.120 0.3 1 2085 186 186 LYS CB C 32.983 0.3 1 2086 186 186 LYS CG C 24.764 0.3 1 2087 186 186 LYS CD C 29.278 0.3 1 2088 186 186 LYS CE C 42.246 0.3 1 2089 186 186 LYS N N 119.799 0.3 1 2090 187 187 ALA H H 8.283 0.020 1 2091 187 187 ALA HA H 4.294 0.020 1 2092 187 187 ALA HB H 1.361 0.020 1 2093 187 187 ALA C C 177.509 0.3 1 2094 187 187 ALA CA C 52.577 0.3 1 2095 187 187 ALA CB C 19.214 0.3 1 2096 187 187 ALA N N 125.437 0.3 1 2097 188 188 GLU H H 8.322 0.020 1 2098 188 188 GLU HA H 4.286 0.020 1 2099 188 188 GLU HB2 H 2.027 0.020 2 2100 188 188 GLU HB3 H 1.907 0.020 2 2101 188 188 GLU HG2 H 2.245 0.020 1 2102 188 188 GLU HG3 H 2.245 0.020 1 2103 188 188 GLU C C 176.191 0.3 1 2104 188 188 GLU CA C 56.472 0.3 1 2105 188 188 GLU CB C 30.202 0.3 1 2106 188 188 GLU CG C 36.093 0.3 1 2107 188 188 GLU N N 119.962 0.3 1 2108 189 189 LEU H H 8.141 0.020 1 2109 189 189 LEU HA H 4.407 0.020 1 2110 189 189 LEU HB2 H 1.640 0.020 1 2111 189 189 LEU HB3 H 1.640 0.020 1 2112 189 189 LEU HG H 1.622 0.020 1 2113 189 189 LEU HD1 H 0.922 0.020 2 2114 189 189 LEU HD2 H 0.872 0.020 2 2115 189 189 LEU C C 177.065 0.3 1 2116 189 189 LEU CA C 55.025 0.3 1 2117 189 189 LEU CB C 42.450 0.3 1 2118 189 189 LEU CG C 27.049 0.3 1 2119 189 189 LEU CD1 C 24.956 0.3 1 2120 189 189 LEU CD2 C 23.644 0.3 1 2121 189 189 LEU N N 122.982 0.3 1 2122 190 190 SER H H 8.188 0.020 1 2123 190 190 SER HA H 4.469 0.020 1 2124 190 190 SER HB2 H 3.850 0.020 2 2125 190 190 SER HB3 H 3.797 0.020 2 2126 190 190 SER C C 173.445 0.3 1 2127 190 190 SER CA C 58.203 0.3 1 2128 190 190 SER CB C 64.100 0.3 1 2129 190 190 SER N N 117.039 0.3 1 2130 191 191 GLU H H 7.876 0.020 1 2131 191 191 GLU HA H 4.146 0.020 1 2132 191 191 GLU HB2 H 2.046 0.020 2 2133 191 191 GLU HB3 H 1.887 0.020 2 2134 191 191 GLU HG2 H 2.191 0.020 1 2135 191 191 GLU HG3 H 2.191 0.020 1 2136 191 191 GLU C C 180.879 0.3 1 2137 191 191 GLU CA C 57.946 0.3 1 2138 191 191 GLU CB C 31.405 0.3 1 2139 191 191 GLU CG C 36.420 0.3 1 2140 191 191 GLU N N 127.446 0.3 1 stop_ save_ save_assign_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN $CARA stop_ loop_ _Experiment_label '2D 1H-13C HSQC aromatic' '3D 1H-13C NOESY aromatic' '3D 1H-13C NOESY aliphatic' '2D 1H-13C HSQC aliphatic' '3D HCCH-COSY' '3D H(C)N' stop_ loop_ _Sample_label $13C15N-c-di-GMP_H2O $13C15N-c-di-GMP_D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name c-di-GMP _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 C2E C1' C 90.973 0.3 1 2 1 1 C2E C2' C 77.158 0.3 1 3 1 1 C2E C3' C 74.046 0.3 1 4 1 1 C2E C4' C 83.943 0.3 1 5 1 1 C2E C5' C 65.699 0.3 1 6 1 1 C2E C8 C 137.152 0.3 1 7 1 1 C2E H1' H 6.185 0.020 1 8 1 1 C2E H2' H 4.789 0.020 1 9 1 1 C2E H3' H 5.167 0.020 1 10 1 1 C2E H4' H 4.497 0.020 1 11 1 1 C2E H8 H 7.633 0.020 1 12 1 1 C2E N9 N 150.704 0.3 1 stop_ save_ save_assign_chem_shift_list_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN $CARA stop_ loop_ _Experiment_label '2D 1H-13C HSQC aromatic' '3D 1H-13C NOESY aromatic' '3D 1H-13C NOESY aliphatic' '2D 1H-13C HSQC aliphatic' '3D HCCH-COSY' '3D H(C)N' stop_ loop_ _Sample_label $13C15N-c-di-GMP_H2O $13C15N-c-di-GMP_D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name c-di-GMP _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 1 C2E C1' C 91.238 0.3 1 2 2 1 C2E C2' C 76.817 0.3 1 3 2 1 C2E C3' C 74.022 0.3 1 4 2 1 C2E C4' C 84.078 0.3 1 5 2 1 C2E C5' C 66.096 0.3 1 6 2 1 C2E C8 C 137.759 0.3 1 7 2 1 C2E H1' H 6.211 0.020 1 8 2 1 C2E H2' H 4.900 0.020 1 9 2 1 C2E H3' H 5.199 0.020 1 10 2 1 C2E H4' H 4.485 0.020 1 11 2 1 C2E H8 H 7.609 0.020 1 12 2 1 C2E N9 N 150.813 0.3 1 stop_ save_