data_27853 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR resonance assignments for the GSPII-B domain of the traffic ATPase PilF from Thermus thermophilus in the apo and c-di-GMP-bound states ; _BMRB_accession_number 27853 _BMRB_flat_file_name bmr27853.str _Entry_type original _Submission_date 2019-03-26 _Accession_date 2019-03-26 _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 Neissner Konstantin . . 2 Keller Heiko . . 3 Hacker Carolin . . 4 Durchardt-Ferner Elke . . 5 Woehnert Jens . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 885 "13C chemical shifts" 658 "15N chemical shifts" 147 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-11-22 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27852 'apo tate PilF159-302' stop_ _Original_release_date 2019-03-26 save_ ############################# # Citation for this entry # ############################# save_Letter _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR resonance assignments for the GSPII-B domain of the traffic ATPase PilF from Thermus thermophilus in the apo and the c-di-GMP-bound state ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31432400 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Neissner Konstantin . . 2 Keller Heiko . . 3 Duchardt-Ferner Elke . . 4 Hacker Carolin . . 5 Kruse Kerstin . . 6 Averhoff Beate . . 7 Wohnert Jens . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 13 _Journal_issue 2 _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 383 _Page_last 390 _Year 2019 _Details . loop_ _Keyword NMR-assignment stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'c-di-GMP bound PilF159-302' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PilF159-302 $PilF159-302 c-di-GMP $entity_C2E stop_ _System_molecular_weight 17650 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; Ligand-protein-complex. There are hydrogen bonds between ligand with residues 168 Leu and 197 Leu. ; save_ ######################## # Monomeric polymers # ######################## save_PilF159-302 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PilF159-302 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 146 _Mol_residue_sequence ; GSSGEGQKDLKLGELLLQKG WISREALEEALVEQEKTGDL LGRILVRKGLPEEALYRALA EQKGLEFLESTEGIVPDPSA ALLLLRSDALRYGAVPIGFQ NGEVEVVLSDPRHKEAVAQL LNRPARFYLALPQAWEELFR RAYPQK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 GLU 6 GLY 7 GLN 8 LYS 9 ASP 10 LEU 11 LYS 12 LEU 13 GLY 14 GLU 15 LEU 16 LEU 17 LEU 18 GLN 19 LYS 20 GLY 21 TRP 22 ILE 23 SER 24 ARG 25 GLU 26 ALA 27 LEU 28 GLU 29 GLU 30 ALA 31 LEU 32 VAL 33 GLU 34 GLN 35 GLU 36 LYS 37 THR 38 GLY 39 ASP 40 LEU 41 LEU 42 GLY 43 ARG 44 ILE 45 LEU 46 VAL 47 ARG 48 LYS 49 GLY 50 LEU 51 PRO 52 GLU 53 GLU 54 ALA 55 LEU 56 TYR 57 ARG 58 ALA 59 LEU 60 ALA 61 GLU 62 GLN 63 LYS 64 GLY 65 LEU 66 GLU 67 PHE 68 LEU 69 GLU 70 SER 71 THR 72 GLU 73 GLY 74 ILE 75 VAL 76 PRO 77 ASP 78 PRO 79 SER 80 ALA 81 ALA 82 LEU 83 LEU 84 LEU 85 LEU 86 ARG 87 SER 88 ASP 89 ALA 90 LEU 91 ARG 92 TYR 93 GLY 94 ALA 95 VAL 96 PRO 97 ILE 98 GLY 99 PHE 100 GLN 101 ASN 102 GLY 103 GLU 104 VAL 105 GLU 106 VAL 107 VAL 108 LEU 109 SER 110 ASP 111 PRO 112 ARG 113 HIS 114 LYS 115 GLU 116 ALA 117 VAL 118 ALA 119 GLN 120 LEU 121 LEU 122 ASN 123 ARG 124 PRO 125 ALA 126 ARG 127 PHE 128 TYR 129 LEU 130 ALA 131 LEU 132 PRO 133 GLN 134 ALA 135 TRP 136 GLU 137 GLU 138 LEU 139 PHE 140 ARG 141 ARG 142 ALA 143 TYR 144 PRO 145 GLN 146 LYS 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 $PilF159-302 'Thermus thermophilus' 274 Bacteria . Thermus thermophilus 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 $PilF159-302 'recombinant technology' . Escherichia coli . pET-11a_PilF159-302 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PilF159-302 541 uM '[U-13C; U-15N]' D2O 10 % 'natural abundance' DSS 200 uM 'natural abundance' Bis-TRIS 50 mM 'natural abundance' beta-mercaptoethanol 1 % 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' $entity_C2E 812 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version v1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_AV600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_AV700 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_AV950 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details . save_ save_AV599 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 599 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HCACO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 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_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HCCH-COSY' '3D HCACO' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PilF159-302 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 SER HA H 4.567 0.020 1 2 2 2 SER HB3 H 3.901 0.020 1 3 2 2 SER C C 174.675 0.3 1 4 3 3 SER H H 8.456 0.020 1 5 3 3 SER HA H 4.507 0.020 1 6 3 3 SER HB2 H 3.883 0.020 1 7 3 3 SER HB3 H 3.883 0.020 1 8 3 3 SER C C 175.012 0.3 1 9 3 3 SER CA C 58.429 0.3 1 10 3 3 SER CB C 63.812 0.3 1 11 3 3 SER N N 117.658 0.3 1 12 4 4 GLY H H 8.334 0.020 1 13 4 4 GLY HA2 H 3.991 0.020 1 14 4 4 GLY HA3 H 3.991 0.020 1 15 4 4 GLY C C 174.236 0.3 1 16 4 4 GLY CA C 45.533 0.3 1 17 4 4 GLY N N 110.603 0.3 1 18 5 5 GLU H H 8.230 0.020 1 19 5 5 GLU HA H 4.310 0.020 1 20 5 5 GLU HB2 H 2.078 0.020 2 21 5 5 GLU HB3 H 1.944 0.020 2 22 5 5 GLU HG2 H 2.255 0.020 1 23 5 5 GLU HG3 H 2.255 0.020 1 24 5 5 GLU C C 177.054 0.3 1 25 5 5 GLU CA C 56.870 0.3 1 26 5 5 GLU CB C 30.316 0.3 1 27 5 5 GLU CG C 36.081 0.3 1 28 5 5 GLU N N 120.561 0.3 1 29 6 6 GLY H H 8.393 0.020 1 30 6 6 GLY HA2 H 3.917 0.020 1 31 6 6 GLY HA3 H 3.917 0.020 1 32 6 6 GLY C C 174.002 0.3 1 33 6 6 GLY CA C 43.433 0.3 1 34 6 6 GLY N N 109.574 0.3 1 35 7 7 GLN H H 8.134 0.020 1 36 7 7 GLN HA H 4.311 0.020 1 37 7 7 GLN HB2 H 2.066 0.020 2 38 7 7 GLN HB3 H 2.205 0.020 1 39 7 7 GLN HG2 H 2.224 0.020 1 40 7 7 GLN HG3 H 2.224 0.020 1 41 7 7 GLN HE21 H 8.171 0.020 1 42 7 7 GLN HE22 H 7.742 0.020 1 43 7 7 GLN C C 175.720 0.3 1 44 7 7 GLN CA C 55.774 0.3 1 45 7 7 GLN CB C 30.190 0.3 1 46 7 7 GLN CG C 35.892 0.3 1 47 7 7 GLN N N 119.914 0.3 1 48 7 7 GLN NE2 N 115.461 0.3 1 49 8 8 LYS H H 8.177 0.020 1 50 8 8 LYS HA H 4.354 0.020 1 51 8 8 LYS HB2 H 1.792 0.020 2 52 8 8 LYS HB3 H 1.719 0.020 2 53 8 8 LYS HG2 H 1.391 0.020 1 54 8 8 LYS HG3 H 1.391 0.020 1 55 8 8 LYS HD2 H 1.635 0.020 1 56 8 8 LYS HD3 H 1.635 0.020 1 57 8 8 LYS HE2 H 2.958 0.020 1 58 8 8 LYS HE3 H 2.958 0.020 1 59 8 8 LYS C C 175.929 0.3 1 60 8 8 LYS CA C 56.285 0.3 1 61 8 8 LYS CB C 33.419 0.3 1 62 8 8 LYS CG C 24.413 0.3 1 63 8 8 LYS CD C 28.819 0.3 1 64 8 8 LYS CE C 42.110 0.3 1 65 8 8 LYS N N 121.844 0.3 1 66 9 9 ASP H H 8.260 0.020 1 67 9 9 ASP HA H 4.599 0.020 1 68 9 9 ASP HB2 H 2.665 0.020 2 69 9 9 ASP HB3 H 2.521 0.020 2 70 9 9 ASP C C 175.487 0.3 1 71 9 9 ASP CA C 54.308 0.3 1 72 9 9 ASP CB C 40.590 0.3 1 73 9 9 ASP N N 121.099 0.3 1 74 10 10 LEU H H 7.886 0.020 1 75 10 10 LEU HA H 4.372 0.020 1 76 10 10 LEU HB2 H 1.500 0.020 2 77 10 10 LEU HB3 H 1.500 0.020 1 78 10 10 LEU HG H 1.604 0.020 1 79 10 10 LEU HD1 H 0.809 0.020 2 80 10 10 LEU HD2 H 0.795 0.020 2 81 10 10 LEU C C 177.426 0.3 1 82 10 10 LEU CA C 54.589 0.3 1 83 10 10 LEU CB C 43.783 0.3 1 84 10 10 LEU CG C 27.071 0.3 1 85 10 10 LEU CD1 C 25.407 0.3 1 86 10 10 LEU CD2 C 23.834 0.3 1 87 10 10 LEU N N 122.271 0.3 1 88 11 11 LYS H H 8.563 0.020 1 89 11 11 LYS HA H 4.051 0.020 1 90 11 11 LYS HB2 H 1.284 0.020 2 91 11 11 LYS HB3 H 1.140 0.020 2 92 11 11 LYS HG2 H 1.267 0.020 1 93 11 11 LYS HG3 H 1.267 0.020 1 94 11 11 LYS HD2 H 0.905 0.020 2 95 11 11 LYS HD3 H 0.860 0.020 2 96 11 11 LYS HE2 H 2.735 0.020 1 97 11 11 LYS HE3 H 2.735 0.020 1 98 11 11 LYS C C 176.881 0.3 1 99 11 11 LYS CA C 55.945 0.3 1 100 11 11 LYS CB C 33.235 0.3 1 101 11 11 LYS CG C 25.266 0.3 1 102 11 11 LYS CD C 28.440 0.3 1 103 11 11 LYS CE C 41.890 0.3 1 104 11 11 LYS N N 122.871 0.3 1 105 12 12 LEU H H 9.494 0.020 1 106 12 12 LEU HA H 3.748 0.020 1 107 12 12 LEU HB2 H 1.690 0.020 1 108 12 12 LEU HB3 H 1.690 0.020 1 109 12 12 LEU HG H 1.754 0.020 1 110 12 12 LEU HD1 H 0.644 0.020 1 111 12 12 LEU HD2 H 0.644 0.020 1 112 12 12 LEU C C 178.422 0.3 1 113 12 12 LEU CA C 58.681 0.3 1 114 12 12 LEU CB C 42.916 0.3 1 115 12 12 LEU CG C 26.741 0.3 1 116 12 12 LEU CD1 C 22.249 0.3 1 117 12 12 LEU N N 122.245 0.3 1 118 13 13 GLY H H 10.050 0.020 1 119 13 13 GLY HA2 H 4.268 0.020 2 120 13 13 GLY HA3 H 3.331 0.020 2 121 13 13 GLY C C 175.199 0.3 1 122 13 13 GLY CA C 48.454 0.3 1 123 13 13 GLY N N 107.306 0.3 1 124 14 14 GLU H H 6.936 0.020 1 125 14 14 GLU HA H 3.960 0.020 1 126 14 14 GLU HB2 H 1.992 0.020 1 127 14 14 GLU HB3 H 1.992 0.020 1 128 14 14 GLU HG2 H 2.347 0.020 1 129 14 14 GLU HG3 H 2.347 0.020 1 130 14 14 GLU C C 179.222 0.3 1 131 14 14 GLU CA C 58.712 0.3 1 132 14 14 GLU CB C 29.773 0.3 1 133 14 14 GLU CG C 36.072 0.3 1 134 14 14 GLU N N 120.505 0.3 1 135 15 15 LEU H H 8.132 0.020 1 136 15 15 LEU HA H 3.920 0.020 1 137 15 15 LEU HB2 H 1.628 0.020 1 138 15 15 LEU HB3 H 1.628 0.020 1 139 15 15 LEU HG H 1.420 0.020 1 140 15 15 LEU HD1 H 0.784 0.020 1 141 15 15 LEU HD2 H 0.784 0.020 1 142 15 15 LEU C C 178.750 0.3 1 143 15 15 LEU CA C 58.485 0.3 1 144 15 15 LEU CB C 42.365 0.3 1 145 15 15 LEU CG C 27.424 0.3 1 146 15 15 LEU CD1 C 25.311 0.3 1 147 15 15 LEU N N 121.868 0.3 1 148 16 16 LEU H H 8.234 0.020 1 149 16 16 LEU HA H 3.780 0.020 1 150 16 16 LEU HB2 H 2.090 0.020 2 151 16 16 LEU HB3 H 1.236 0.020 2 152 16 16 LEU HG H 1.813 0.020 1 153 16 16 LEU HD1 H 0.901 0.020 2 154 16 16 LEU HD2 H 0.651 0.020 2 155 16 16 LEU C C 179.483 0.3 1 156 16 16 LEU CA C 58.159 0.3 1 157 16 16 LEU CB C 42.624 0.3 1 158 16 16 LEU CG C 26.791 0.3 1 159 16 16 LEU CD1 C 24.592 0.3 1 160 16 16 LEU CD2 C 23.771 0.3 1 161 16 16 LEU N N 117.680 0.3 1 162 17 17 LEU H H 8.492 0.020 1 163 17 17 LEU HA H 4.144 0.020 1 164 17 17 LEU HB2 H 1.846 0.020 2 165 17 17 LEU HB3 H 1.651 0.020 2 166 17 17 LEU HG H 1.425 0.020 1 167 17 17 LEU HD1 H 0.804 0.020 1 168 17 17 LEU HD2 H 0.804 0.020 1 169 17 17 LEU C C 181.059 0.3 1 170 17 17 LEU CA C 57.973 0.3 1 171 17 17 LEU CB C 42.411 0.3 1 172 17 17 LEU CG C 27.066 0.3 1 173 17 17 LEU CD2 C 24.762 0.3 1 174 17 17 LEU N N 120.830 0.3 1 175 18 18 GLN H H 8.204 0.020 1 176 18 18 GLN HA H 3.977 0.020 1 177 18 18 GLN HB2 H 1.981 0.020 1 178 18 18 GLN HB3 H 1.981 0.020 1 179 18 18 GLN HG2 H 2.366 0.020 1 180 18 18 GLN HG3 H 2.366 0.020 1 181 18 18 GLN HE21 H 7.279 0.020 1 182 18 18 GLN HE22 H 6.954 0.020 1 183 18 18 GLN C C 178.412 0.3 1 184 18 18 GLN CA C 58.949 0.3 1 185 18 18 GLN CB C 29.820 0.3 1 186 18 18 GLN CG C 33.939 0.3 1 187 18 18 GLN N N 120.952 0.3 1 188 18 18 GLN NE2 N 112.651 0.3 1 189 19 19 LYS H H 7.389 0.020 1 190 19 19 LYS HA H 3.889 0.020 1 191 19 19 LYS HB2 H 0.932 0.020 2 192 19 19 LYS HB3 H 0.572 0.020 2 193 19 19 LYS HG2 H 1.122 0.020 1 194 19 19 LYS HG3 H 1.122 0.020 1 195 19 19 LYS HD2 H 0.762 0.020 1 196 19 19 LYS HD3 H 0.762 0.020 1 197 19 19 LYS HE2 H 2.440 0.020 1 198 19 19 LYS HE3 H 2.440 0.020 1 199 19 19 LYS C C 176.647 0.3 1 200 19 19 LYS CA C 56.226 0.3 1 201 19 19 LYS CB C 32.396 0.3 1 202 19 19 LYS CG C 24.319 0.3 1 203 19 19 LYS CD C 27.893 0.3 1 204 19 19 LYS CE C 41.636 0.3 1 205 19 19 LYS N N 115.194 0.3 1 206 20 20 GLY H H 7.752 0.020 1 207 20 20 GLY HA2 H 3.926 0.020 1 208 20 20 GLY HA3 H 3.926 0.020 1 209 20 20 GLY C C 175.605 0.3 1 210 20 20 GLY CA C 45.247 0.3 1 211 20 20 GLY N N 105.719 0.3 1 212 21 21 TRP H H 7.822 0.020 1 213 21 21 TRP HA H 4.788 0.020 1 214 21 21 TRP HB2 H 3.240 0.020 2 215 21 21 TRP HB3 H 2.939 0.020 2 216 21 21 TRP HD1 H 6.865 0.020 1 217 21 21 TRP HE1 H 10.110 0.020 1 218 21 21 TRP HE3 H 7.337 0.020 1 219 21 21 TRP HZ2 H 7.531 0.020 1 220 21 21 TRP HZ3 H 7.174 0.020 1 221 21 21 TRP HH2 H 7.116 0.020 1 222 21 21 TRP C C 175.283 0.3 1 223 21 21 TRP CA C 56.484 0.3 1 224 21 21 TRP CB C 30.996 0.3 1 225 21 21 TRP CD1 C 125.088 0.3 1 226 21 21 TRP CE3 C 120.183 0.3 1 227 21 21 TRP CZ2 C 114.846 0.3 1 228 21 21 TRP CZ3 C 122.140 0.3 1 229 21 21 TRP CH2 C 124.158 0.3 1 230 21 21 TRP N N 118.634 0.3 1 231 21 21 TRP NE1 N 128.384 0.3 1 232 22 22 ILE H H 7.202 0.020 1 233 22 22 ILE HA H 4.747 0.020 1 234 22 22 ILE HB H 1.843 0.020 1 235 22 22 ILE HG12 H 1.408 0.020 1 236 22 22 ILE HG13 H 1.408 0.020 1 237 22 22 ILE HG2 H 0.874 0.020 1 238 22 22 ILE HD1 H 0.874 0.020 1 239 22 22 ILE C C 173.107 0.3 1 240 22 22 ILE CA C 58.172 0.3 1 241 22 22 ILE CB C 42.587 0.3 1 242 22 22 ILE CG1 C 25.234 0.3 1 243 22 22 ILE CG2 C 18.604 0.3 1 244 22 22 ILE CD1 C 15.534 0.3 1 245 22 22 ILE N N 109.408 0.3 1 246 23 23 SER H H 7.794 0.020 1 247 23 23 SER HA H 4.721 0.020 1 248 23 23 SER HB2 H 4.413 0.020 2 249 23 23 SER HB3 H 3.992 0.020 2 250 23 23 SER C C 174.988 0.3 1 251 23 23 SER CA C 56.033 0.3 1 252 23 23 SER CB C 65.972 0.3 1 253 23 23 SER N N 115.978 0.3 1 254 24 24 ARG H H 8.944 0.020 1 255 24 24 ARG HA H 3.857 0.020 1 256 24 24 ARG HB2 H 1.851 0.020 2 257 24 24 ARG HB3 H 1.851 0.020 1 258 24 24 ARG HG2 H 1.701 0.020 1 259 24 24 ARG HG3 H 1.701 0.020 1 260 24 24 ARG HD2 H 3.241 0.020 1 261 24 24 ARG HD3 H 3.241 0.020 1 262 24 24 ARG C C 178.239 0.3 1 263 24 24 ARG CA C 59.775 0.3 1 264 24 24 ARG CB C 29.276 0.3 1 265 24 24 ARG CG C 27.543 0.3 1 266 24 24 ARG CD C 42.937 0.3 1 267 24 24 ARG N N 121.716 0.3 1 268 25 25 GLU H H 8.923 0.020 1 269 25 25 GLU HA H 3.999 0.020 1 270 25 25 GLU HB2 H 2.050 0.020 2 271 25 25 GLU HB3 H 1.952 0.020 2 272 25 25 GLU HG2 H 2.273 0.020 2 273 25 25 GLU HG3 H 2.453 0.020 2 274 25 25 GLU C C 178.650 0.3 1 275 25 25 GLU CA C 60.371 0.3 1 276 25 25 GLU CB C 28.712 0.3 1 277 25 25 GLU CG C 36.933 0.3 1 278 25 25 GLU N N 118.570 0.3 1 279 26 26 ALA H H 7.797 0.020 1 280 26 26 ALA HA H 4.108 0.020 1 281 26 26 ALA HB H 1.464 0.020 1 282 26 26 ALA C C 180.516 0.3 1 283 26 26 ALA CA C 54.764 0.3 1 284 26 26 ALA CB C 18.421 0.3 1 285 26 26 ALA N N 122.490 0.3 1 286 27 27 LEU H H 7.797 0.020 1 287 27 27 LEU HA H 3.901 0.020 1 288 27 27 LEU HB2 H 2.126 0.020 2 289 27 27 LEU HB3 H 1.434 0.020 2 290 27 27 LEU HG H 1.494 0.020 1 291 27 27 LEU HD1 H 0.729 0.020 2 292 27 27 LEU HD2 H 0.871 0.020 2 293 27 27 LEU C C 177.737 0.3 1 294 27 27 LEU CA C 58.033 0.3 1 295 27 27 LEU CB C 41.109 0.3 1 296 27 27 LEU CG C 27.061 0.3 1 297 27 27 LEU CD1 C 23.582 0.3 1 298 27 27 LEU CD2 C 25.814 0.3 1 299 27 27 LEU N N 119.032 0.3 1 300 28 28 GLU H H 8.291 0.020 1 301 28 28 GLU HA H 3.904 0.020 1 302 28 28 GLU HB2 H 2.088 0.020 1 303 28 28 GLU HB3 H 2.088 0.020 1 304 28 28 GLU HG2 H 2.306 0.020 1 305 28 28 GLU HG3 H 2.306 0.020 1 306 28 28 GLU C C 179.558 0.3 1 307 28 28 GLU CA C 59.878 0.3 1 308 28 28 GLU CB C 28.958 0.3 1 309 28 28 GLU CG C 33.745 0.3 1 310 28 28 GLU N N 117.680 0.3 1 311 29 29 GLU H H 8.022 0.020 1 312 29 29 GLU HA H 3.991 0.020 1 313 29 29 GLU HB2 H 2.147 0.020 2 314 29 29 GLU HB3 H 1.969 0.020 2 315 29 29 GLU HG2 H 2.515 0.020 1 316 29 29 GLU HG3 H 2.515 0.020 1 317 29 29 GLU C C 179.552 0.3 1 318 29 29 GLU CA C 59.136 0.3 1 319 29 29 GLU CB C 29.740 0.3 1 320 29 29 GLU CG C 36.209 0.3 1 321 29 29 GLU N N 117.624 0.3 1 322 30 30 ALA H H 8.135 0.020 1 323 30 30 ALA HA H 4.012 0.020 1 324 30 30 ALA HB H 1.386 0.020 1 325 30 30 ALA C C 178.928 0.3 1 326 30 30 ALA CA C 54.918 0.3 1 327 30 30 ALA CB C 19.056 0.3 1 328 30 30 ALA N N 122.823 0.3 1 329 31 31 LEU H H 8.293 0.020 1 330 31 31 LEU HA H 3.876 0.020 1 331 31 31 LEU HB2 H 1.926 0.020 2 332 31 31 LEU HB3 H 1.441 0.020 2 333 31 31 LEU HG H 1.529 0.020 1 334 31 31 LEU HD1 H 0.445 0.020 2 335 31 31 LEU HD2 H 0.646 0.020 2 336 31 31 LEU C C 180.297 0.3 1 337 31 31 LEU CA C 57.916 0.3 1 338 31 31 LEU CB C 41.054 0.3 1 339 31 31 LEU CG C 26.561 0.3 1 340 31 31 LEU CD1 C 22.510 0.3 1 341 31 31 LEU CD2 C 25.432 0.3 1 342 31 31 LEU N N 119.063 0.3 1 343 32 32 VAL H H 7.740 0.020 1 344 32 32 VAL HA H 3.782 0.020 1 345 32 32 VAL HB H 2.173 0.020 1 346 32 32 VAL HG1 H 0.967 0.020 2 347 32 32 VAL HG2 H 1.095 0.020 2 348 32 32 VAL C C 178.868 0.3 1 349 32 32 VAL CA C 66.475 0.3 1 350 32 32 VAL CB C 31.626 0.3 1 351 32 32 VAL CG1 C 21.138 0.3 1 352 32 32 VAL CG2 C 23.006 0.3 1 353 32 32 VAL N N 121.179 0.3 1 354 33 33 GLU H H 7.869 0.020 1 355 33 33 GLU HA H 4.076 0.020 1 356 33 33 GLU HB2 H 2.185 0.020 1 357 33 33 GLU HB3 H 2.185 0.020 1 358 33 33 GLU HG2 H 2.351 0.020 1 359 33 33 GLU HG3 H 2.351 0.020 1 360 33 33 GLU C C 179.568 0.3 1 361 33 33 GLU CA C 59.618 0.3 1 362 33 33 GLU CB C 29.129 0.3 1 363 33 33 GLU CG C 36.208 0.3 1 364 33 33 GLU N N 121.372 0.3 1 365 34 34 GLN H H 8.715 0.020 1 366 34 34 GLN HA H 3.833 0.020 1 367 34 34 GLN HB2 H 2.339 0.020 2 368 34 34 GLN HB3 H 1.849 0.020 2 369 34 34 GLN HG2 H 2.534 0.020 1 370 34 34 GLN HG3 H 2.534 0.020 1 371 34 34 GLN HE21 H 7.521 0.020 1 372 34 34 GLN HE22 H 6.688 0.020 1 373 34 34 GLN C C 178.160 0.3 1 374 34 34 GLN CA C 59.811 0.3 1 375 34 34 GLN CB C 29.249 0.3 1 376 34 34 GLN CG C 34.486 0.3 1 377 34 34 GLN N N 120.830 0.3 1 378 34 34 GLN NE2 N 111.340 0.3 1 379 35 35 GLU H H 7.761 0.020 1 380 35 35 GLU HA H 4.025 0.020 1 381 35 35 GLU HB2 H 2.276 0.020 2 382 35 35 GLU HB3 H 2.184 0.020 2 383 35 35 GLU HG2 H 2.583 0.020 1 384 35 35 GLU HG3 H 2.583 0.020 1 385 35 35 GLU C C 177.850 0.3 1 386 35 35 GLU CA C 59.495 0.3 1 387 35 35 GLU CB C 28.633 0.3 1 388 35 35 GLU CG C 36.114 0.3 1 389 35 35 GLU N N 120.090 0.3 1 390 36 36 LYS H H 7.403 0.020 1 391 36 36 LYS HA H 4.308 0.020 1 392 36 36 LYS HB2 H 1.998 0.020 2 393 36 36 LYS HB3 H 2.043 0.020 2 394 36 36 LYS HG2 H 1.615 0.020 2 395 36 36 LYS HG3 H 1.467 0.020 2 396 36 36 LYS HD2 H 1.688 0.020 1 397 36 36 LYS HD3 H 1.688 0.020 1 398 36 36 LYS HE2 H 2.961 0.020 1 399 36 36 LYS HE3 H 2.961 0.020 1 400 36 36 LYS C C 178.472 0.3 1 401 36 36 LYS CA C 58.080 0.3 1 402 36 36 LYS CB C 33.459 0.3 1 403 36 36 LYS CG C 24.951 0.3 1 404 36 36 LYS CD C 29.089 0.3 1 405 36 36 LYS CE C 42.104 0.3 1 406 36 36 LYS N N 115.183 0.3 1 407 37 37 THR H H 8.190 0.020 1 408 37 37 THR HA H 4.454 0.020 1 409 37 37 THR HB H 4.269 0.020 1 410 37 37 THR HG2 H 1.277 0.020 1 411 37 37 THR C C 176.665 0.3 1 412 37 37 THR CA C 62.500 0.3 1 413 37 37 THR CB C 71.585 0.3 1 414 37 37 THR CG2 C 21.624 0.3 1 415 37 37 THR N N 107.206 0.3 1 416 38 38 GLY H H 9.074 0.020 1 417 38 38 GLY HA2 H 4.091 0.020 2 418 38 38 GLY HA3 H 3.793 0.020 2 419 38 38 GLY C C 173.912 0.3 1 420 38 38 GLY CA C 45.583 0.3 1 421 38 38 GLY N N 112.107 0.3 1 422 39 39 ASP H H 7.369 0.020 1 423 39 39 ASP HA H 4.598 0.020 1 424 39 39 ASP HB2 H 2.555 0.020 2 425 39 39 ASP HB3 H 2.555 0.020 1 426 39 39 ASP C C 175.540 0.3 1 427 39 39 ASP CA C 53.868 0.3 1 428 39 39 ASP CB C 41.840 0.3 1 429 39 39 ASP N N 118.871 0.3 1 430 40 40 LEU H H 8.359 0.020 1 431 40 40 LEU HA H 3.951 0.020 1 432 40 40 LEU HB2 H 1.293 0.020 2 433 40 40 LEU HB3 H 1.078 0.020 2 434 40 40 LEU HG H 1.527 0.020 1 435 40 40 LEU HD1 H 0.379 0.020 2 436 40 40 LEU HD2 H 0.397 0.020 2 437 40 40 LEU C C 178.040 0.3 1 438 40 40 LEU CA C 54.701 0.3 1 439 40 40 LEU CB C 43.183 0.3 1 440 40 40 LEU CG C 26.258 0.3 1 441 40 40 LEU CD1 C 24.710 0.3 1 442 40 40 LEU CD2 C 22.796 0.3 1 443 40 40 LEU N N 121.024 0.3 1 444 41 41 LEU H H 9.282 0.020 1 445 41 41 LEU HA H 3.765 0.020 1 446 41 41 LEU HB2 H 1.703 0.020 1 447 41 41 LEU HB3 H 1.703 0.020 1 448 41 41 LEU HG H 1.419 0.020 1 449 41 41 LEU HD1 H 0.567 0.020 2 450 41 41 LEU HD2 H 0.436 0.020 2 451 41 41 LEU C C 179.062 0.3 1 452 41 41 LEU CA C 58.163 0.3 1 453 41 41 LEU CB C 42.897 0.3 1 454 41 41 LEU CG C 26.568 0.3 1 455 41 41 LEU CD1 C 26.717 0.3 1 456 41 41 LEU CD2 C 26.668 0.3 1 457 41 41 LEU N N 123.183 0.3 1 458 42 42 GLY H H 10.067 0.020 1 459 42 42 GLY HA2 H 4.316 0.020 2 460 42 42 GLY HA3 H 3.332 0.020 2 461 42 42 GLY C C 175.199 0.3 1 462 42 42 GLY CA C 48.914 0.3 1 463 42 42 GLY N N 107.239 0.3 1 464 43 43 ARG H H 6.925 0.020 1 465 43 43 ARG HA H 3.969 0.020 1 466 43 43 ARG HB2 H 1.921 0.020 1 467 43 43 ARG HB3 H 1.921 0.020 1 468 43 43 ARG HG2 H 1.783 0.020 2 469 43 43 ARG HG3 H 1.908 0.020 2 470 43 43 ARG HD2 H 3.336 0.020 1 471 43 43 ARG HD3 H 3.336 0.020 1 472 43 43 ARG C C 179.546 0.3 1 473 43 43 ARG CA C 58.651 0.3 1 474 43 43 ARG CB C 30.086 0.3 1 475 43 43 ARG CG C 26.753 0.3 1 476 43 43 ARG CD C 43.161 0.3 1 477 43 43 ARG N N 119.562 0.3 1 478 44 44 ILE H H 7.510 0.020 1 479 44 44 ILE HA H 3.547 0.020 1 480 44 44 ILE HB H 1.954 0.020 1 481 44 44 ILE HG12 H 1.749 0.020 1 482 44 44 ILE HG13 H 1.749 0.020 1 483 44 44 ILE HG2 H 0.889 0.020 1 484 44 44 ILE HD1 H 0.755 0.020 1 485 44 44 ILE C C 178.049 0.3 1 486 44 44 ILE CA C 65.318 0.3 1 487 44 44 ILE CB C 38.336 0.3 1 488 44 44 ILE CG1 C 28.325 0.3 1 489 44 44 ILE CG2 C 17.689 0.3 1 490 44 44 ILE CD1 C 13.901 0.3 1 491 44 44 ILE N N 120.173 0.3 1 492 45 45 LEU H H 8.300 0.020 1 493 45 45 LEU HA H 3.879 0.020 1 494 45 45 LEU HB2 H 1.933 0.020 2 495 45 45 LEU HB3 H 1.282 0.020 2 496 45 45 LEU HG H 1.722 0.020 1 497 45 45 LEU HD1 H 0.717 0.020 2 498 45 45 LEU HD2 H 0.633 0.020 2 499 45 45 LEU C C 180.238 0.3 1 500 45 45 LEU CA C 57.904 0.3 1 501 45 45 LEU CB C 41.373 0.3 1 502 45 45 LEU CG C 26.646 0.3 1 503 45 45 LEU CD1 C 22.874 0.3 1 504 45 45 LEU CD2 C 26.593 0.3 1 505 45 45 LEU N N 117.559 0.3 1 506 46 46 VAL H H 8.592 0.020 1 507 46 46 VAL HA H 4.769 0.020 1 508 46 46 VAL HB H 2.170 0.020 1 509 46 46 VAL HG1 H 1.088 0.020 2 510 46 46 VAL HG2 H 1.047 0.020 2 511 46 46 VAL C C 180.646 0.3 1 512 46 46 VAL CA C 64.872 0.3 1 513 46 46 VAL CB C 31.897 0.3 1 514 46 46 VAL CG1 C 23.462 0.3 1 515 46 46 VAL CG2 C 20.902 0.3 1 516 46 46 VAL N N 121.985 0.3 1 517 47 47 ARG H H 7.772 0.020 1 518 47 47 ARG HA H 4.149 0.020 1 519 47 47 ARG HB2 H 2.123 0.020 2 520 47 47 ARG HB3 H 1.982 0.020 2 521 47 47 ARG HG2 H 1.708 0.020 1 522 47 47 ARG HG3 H 1.708 0.020 1 523 47 47 ARG HD2 H 3.260 0.020 2 524 47 47 ARG HD3 H 3.260 0.020 2 525 47 47 ARG C C 178.352 0.3 1 526 47 47 ARG CA C 59.538 0.3 1 527 47 47 ARG CB C 29.934 0.3 1 528 47 47 ARG CG C 28.425 0.3 1 529 47 47 ARG CD C 43.770 0.3 1 530 47 47 ARG N N 122.080 0.3 1 531 48 48 LYS H H 7.534 0.020 1 532 48 48 LYS HA H 4.326 0.020 1 533 48 48 LYS HB2 H 2.239 0.020 2 534 48 48 LYS HB3 H 1.794 0.020 2 535 48 48 LYS HG2 H 1.681 0.020 2 536 48 48 LYS HG3 H 1.516 0.020 2 537 48 48 LYS HD2 H 1.611 0.020 1 538 48 48 LYS HD3 H 1.611 0.020 1 539 48 48 LYS HE2 H 2.907 0.020 1 540 48 48 LYS HE3 H 2.907 0.020 1 541 48 48 LYS C C 176.416 0.3 1 542 48 48 LYS CA C 56.286 0.3 1 543 48 48 LYS CB C 32.309 0.3 1 544 48 48 LYS CG C 24.668 0.3 1 545 48 48 LYS CD C 28.891 0.3 1 546 48 48 LYS CE C 41.625 0.3 1 547 48 48 LYS N N 116.473 0.3 1 548 49 49 GLY H H 7.618 0.020 1 549 49 49 GLY HA2 H 3.629 0.020 1 550 49 49 GLY HA3 H 3.629 0.020 1 551 49 49 GLY C C 174.428 0.3 1 552 49 49 GLY CA C 45.127 0.3 1 553 49 49 GLY N N 106.391 0.3 1 554 50 50 LEU H H 8.237 0.020 1 555 50 50 LEU HA H 4.392 0.020 1 556 50 50 LEU HB2 H 1.319 0.020 2 557 50 50 LEU HB3 H 1.234 0.020 2 558 50 50 LEU HG H 1.391 0.020 1 559 50 50 LEU HD1 H 0.496 0.020 2 560 50 50 LEU HD2 H 0.587 0.020 2 561 50 50 LEU C C 174.719 0.3 1 562 50 50 LEU CA C 52.940 0.3 1 563 50 50 LEU CB C 42.900 0.3 1 564 50 50 LEU CG C 26.243 0.3 1 565 50 50 LEU CD1 C 24.878 0.3 1 566 50 50 LEU CD2 C 24.183 0.3 1 567 50 50 LEU N N 126.986 0.3 1 568 51 51 PRO HA H 4.427 0.020 1 569 51 51 PRO HB2 H 2.504 0.020 2 570 51 51 PRO HB3 H 1.669 0.020 2 571 51 51 PRO HG2 H 2.026 0.020 1 572 51 51 PRO HG3 H 2.026 0.020 1 573 51 51 PRO HD2 H 3.316 0.020 2 574 51 51 PRO HD3 H 4.250 0.020 2 575 51 51 PRO C C 178.336 0.3 1 576 51 51 PRO CA C 63.012 0.3 1 577 51 51 PRO CB C 32.359 0.3 1 578 51 51 PRO CG C 28.167 0.3 1 579 51 51 PRO CD C 51.099 0.3 1 580 52 52 GLU H H 9.044 0.020 1 581 52 52 GLU HA H 3.898 0.020 1 582 52 52 GLU HB2 H 2.114 0.020 1 583 52 52 GLU HB3 H 2.114 0.020 1 584 52 52 GLU HG2 H 2.394 0.020 1 585 52 52 GLU HG3 H 2.394 0.020 1 586 52 52 GLU C C 178.460 0.3 1 587 52 52 GLU CA C 60.106 0.3 1 588 52 52 GLU CB C 29.916 0.3 1 589 52 52 GLU CG C 37.544 0.3 1 590 52 52 GLU N N 126.737 0.3 1 591 53 53 GLU H H 9.280 0.020 1 592 53 53 GLU HA H 3.873 0.020 1 593 53 53 GLU HB2 H 2.160 0.020 2 594 53 53 GLU HB3 H 1.899 0.020 2 595 53 53 GLU HG2 H 2.361 0.020 1 596 53 53 GLU HG3 H 2.361 0.020 1 597 53 53 GLU C C 177.227 0.3 1 598 53 53 GLU CA C 60.333 0.3 1 599 53 53 GLU CB C 28.952 0.3 1 600 53 53 GLU CG C 36.216 0.3 1 601 53 53 GLU N N 116.659 0.3 1 602 54 54 ALA H H 6.626 0.020 1 603 54 54 ALA HA H 3.571 0.020 1 604 54 54 ALA HB H 0.804 0.020 1 605 54 54 ALA C C 179.209 0.3 1 606 54 54 ALA CA C 54.449 0.3 1 607 54 54 ALA CB C 17.342 0.3 1 608 54 54 ALA N N 119.782 0.3 1 609 55 55 LEU H H 7.308 0.020 1 610 55 55 LEU HA H 3.772 0.020 1 611 55 55 LEU HB2 H 2.268 0.020 2 612 55 55 LEU HB3 H 1.240 0.020 2 613 55 55 LEU HG H 1.064 0.020 1 614 55 55 LEU HD1 H 0.830 0.020 2 615 55 55 LEU HD2 H 0.627 0.020 2 616 55 55 LEU C C 177.901 0.3 1 617 55 55 LEU CA C 58.379 0.3 1 618 55 55 LEU CB C 40.175 0.3 1 619 55 55 LEU CG C 27.168 0.3 1 620 55 55 LEU CD1 C 25.509 0.3 1 621 55 55 LEU CD2 C 24.654 0.3 1 622 55 55 LEU N N 116.311 0.3 1 623 56 56 TYR H H 8.349 0.020 1 624 56 56 TYR HA H 3.760 0.020 1 625 56 56 TYR HB2 H 2.907 0.020 2 626 56 56 TYR HB3 H 2.684 0.020 2 627 56 56 TYR HD1 H 7.122 0.020 1 628 56 56 TYR HD2 H 7.122 0.020 1 629 56 56 TYR HE1 H 7.003 0.020 3 630 56 56 TYR HE2 H 7.125 0.020 3 631 56 56 TYR C C 177.850 0.3 1 632 56 56 TYR CA C 63.266 0.3 1 633 56 56 TYR CB C 38.459 0.3 1 634 56 56 TYR CD1 C 131.899 0.3 1 635 56 56 TYR CD2 C 131.899 0.3 1 636 56 56 TYR CE1 C 118.149 0.3 1 637 56 56 TYR CE2 C 118.149 0.3 1 638 56 56 TYR N N 117.334 0.3 1 639 57 57 ARG H H 8.092 0.020 1 640 57 57 ARG HA H 3.557 0.020 1 641 57 57 ARG HB2 H 1.762 0.020 2 642 57 57 ARG HB3 H 1.986 0.020 1 643 57 57 ARG HG2 H 1.002 0.020 2 644 57 57 ARG HG3 H 1.227 0.020 2 645 57 57 ARG HD2 H 3.152 0.020 2 646 57 57 ARG HD3 H 2.860 0.020 2 647 57 57 ARG C C 179.762 0.3 1 648 57 57 ARG CA C 60.575 0.3 1 649 57 57 ARG CB C 29.805 0.3 1 650 57 57 ARG CG C 29.021 0.3 1 651 57 57 ARG CD C 43.231 0.3 1 652 57 57 ARG N N 119.900 0.3 1 653 58 58 ALA H H 7.907 0.020 1 654 58 58 ALA HA H 4.048 0.020 1 655 58 58 ALA HB H 1.400 0.020 1 656 58 58 ALA C C 178.676 0.3 1 657 58 58 ALA CA C 55.200 0.3 1 658 58 58 ALA CB C 18.428 0.3 1 659 58 58 ALA N N 122.348 0.3 1 660 59 59 LEU H H 8.517 0.020 1 661 59 59 LEU HA H 3.757 0.020 1 662 59 59 LEU HB2 H 1.558 0.020 2 663 59 59 LEU HB3 H 1.002 0.020 2 664 59 59 LEU HG H 1.370 0.020 1 665 59 59 LEU HD1 H 0.280 0.020 2 666 59 59 LEU HD2 H -0.079 0.020 2 667 59 59 LEU C C 179.253 0.3 1 668 59 59 LEU CA C 57.368 0.3 1 669 59 59 LEU CB C 42.097 0.3 1 670 59 59 LEU CG C 25.708 0.3 1 671 59 59 LEU CD1 C 22.518 0.3 1 672 59 59 LEU CD2 C 24.075 0.3 1 673 59 59 LEU N N 117.911 0.3 1 674 60 60 ALA H H 8.227 0.020 1 675 60 60 ALA HA H 3.846 0.020 1 676 60 60 ALA HB H 1.632 0.020 1 677 60 60 ALA C C 179.054 0.3 1 678 60 60 ALA CA C 55.482 0.3 1 679 60 60 ALA CB C 17.482 0.3 1 680 60 60 ALA N N 120.151 0.3 1 681 61 61 GLU H H 7.682 0.020 1 682 61 61 GLU HA H 4.086 0.020 1 683 61 61 GLU HB2 H 2.187 0.020 2 684 61 61 GLU HB3 H 2.047 0.020 2 685 61 61 GLU HG2 H 2.137 0.020 1 686 61 61 GLU HG3 H 2.137 0.020 1 687 61 61 GLU C C 179.606 0.3 1 688 61 61 GLU CA C 59.267 0.3 1 689 61 61 GLU CB C 29.208 0.3 1 690 61 61 GLU CG C 36.109 0.3 1 691 61 61 GLU N N 118.995 0.3 1 692 62 62 GLN H H 8.539 0.020 1 693 62 62 GLN HA H 3.860 0.020 1 694 62 62 GLN HB2 H 2.303 0.020 2 695 62 62 GLN HB3 H 1.886 0.020 2 696 62 62 GLN HG2 H 2.136 0.020 1 697 62 62 GLN HG3 H 2.136 0.020 1 698 62 62 GLN C C 177.007 0.3 1 699 62 62 GLN CA C 59.219 0.3 1 700 62 62 GLN CB C 29.666 0.3 1 701 62 62 GLN CG C 34.571 0.3 1 702 62 62 GLN N N 118.818 0.3 1 703 63 63 LYS H H 7.214 0.020 1 704 63 63 LYS HA H 4.557 0.020 1 705 63 63 LYS HB2 H 2.023 0.020 2 706 63 63 LYS HB3 H 1.597 0.020 2 707 63 63 LYS HG2 H 1.463 0.020 1 708 63 63 LYS HG3 H 1.463 0.020 1 709 63 63 LYS HD2 H 1.683 0.020 1 710 63 63 LYS HD3 H 1.683 0.020 1 711 63 63 LYS HE2 H 2.982 0.020 1 712 63 63 LYS HE3 H 2.982 0.020 1 713 63 63 LYS C C 176.048 0.3 1 714 63 63 LYS CA C 53.598 0.3 1 715 63 63 LYS CB C 32.772 0.3 1 716 63 63 LYS CG C 24.870 0.3 1 717 63 63 LYS CD C 28.970 0.3 1 718 63 63 LYS CE C 42.150 0.3 1 719 63 63 LYS N N 111.798 0.3 1 720 64 64 GLY H H 7.810 0.020 1 721 64 64 GLY HA2 H 3.951 0.020 1 722 64 64 GLY HA3 H 3.951 0.020 1 723 64 64 GLY C C 174.608 0.3 1 724 64 64 GLY CA C 47.175 0.3 1 725 64 64 GLY N N 109.956 0.3 1 726 65 65 LEU H H 8.609 0.020 1 727 65 65 LEU HA H 4.650 0.020 1 728 65 65 LEU HB2 H 1.532 0.020 2 729 65 65 LEU HB3 H 1.408 0.020 2 730 65 65 LEU HG H 1.611 0.020 1 731 65 65 LEU HD1 H 0.794 0.020 2 732 65 65 LEU HD2 H 0.794 0.020 2 733 65 65 LEU C C 175.633 0.3 1 734 65 65 LEU CA C 53.100 0.3 1 735 65 65 LEU CB C 43.746 0.3 1 736 65 65 LEU CG C 27.166 0.3 1 737 65 65 LEU CD1 C 25.387 0.3 1 738 65 65 LEU CD2 C 23.843 0.3 1 739 65 65 LEU N N 119.095 0.3 1 740 66 66 GLU H H 7.642 0.020 1 741 66 66 GLU HA H 4.524 0.020 1 742 66 66 GLU HB2 H 1.980 0.020 2 743 66 66 GLU HB3 H 1.809 0.020 2 744 66 66 GLU HG2 H 2.224 0.020 1 745 66 66 GLU HG3 H 2.224 0.020 1 746 66 66 GLU C C 175.703 0.3 1 747 66 66 GLU CA C 55.785 0.3 1 748 66 66 GLU CB C 30.819 0.3 1 749 66 66 GLU CG C 36.028 0.3 1 750 66 66 GLU N N 120.729 0.3 1 751 67 67 PHE H H 8.945 0.020 1 752 67 67 PHE HA H 5.062 0.020 1 753 67 67 PHE HB2 H 3.035 0.020 2 754 67 67 PHE HB3 H 2.968 0.020 2 755 67 67 PHE HD1 H 7.056 0.020 1 756 67 67 PHE HD2 H 7.056 0.020 1 757 67 67 PHE HE1 H 7.170 0.020 1 758 67 67 PHE HE2 H 7.170 0.020 1 759 67 67 PHE HZ H 7.075 0.020 1 760 67 67 PHE C C 174.304 0.3 1 761 67 67 PHE CA C 57.483 0.3 1 762 67 67 PHE CB C 40.435 0.3 1 763 67 67 PHE CD1 C 131.201 0.3 1 764 67 67 PHE CD2 C 131.201 0.3 1 765 67 67 PHE CE1 C 129.434 0.3 1 766 67 67 PHE CE2 C 129.434 0.3 1 767 67 67 PHE CZ C 130.653 0.3 1 768 67 67 PHE N N 126.540 0.3 1 769 68 68 LEU H H 8.439 0.020 1 770 68 68 LEU HA H 4.395 0.020 1 771 68 68 LEU HB2 H 1.318 0.020 2 772 68 68 LEU HB3 H 1.236 0.020 2 773 68 68 LEU HG H 1.391 0.020 1 774 68 68 LEU HD1 H 0.584 0.020 2 775 68 68 LEU HD2 H 0.494 0.020 2 776 68 68 LEU C C 173.633 0.3 1 777 68 68 LEU CA C 52.866 0.3 1 778 68 68 LEU CB C 43.003 0.3 1 779 68 68 LEU CG C 26.403 0.3 1 780 68 68 LEU CD1 C 24.158 0.3 1 781 68 68 LEU CD2 C 24.898 0.3 1 782 68 68 LEU N N 130.757 0.3 1 783 69 69 GLU H H 8.253 0.020 1 784 69 69 GLU HA H 3.760 0.020 1 785 69 69 GLU HB2 H 1.997 0.020 2 786 69 69 GLU HB3 H 2.247 0.020 1 787 69 69 GLU HG2 H 2.349 0.020 1 788 69 69 GLU HG3 H 2.349 0.020 1 789 69 69 GLU C C 176.230 0.3 1 790 69 69 GLU CA C 57.881 0.3 1 791 69 69 GLU CB C 29.796 0.3 1 792 69 69 GLU CG C 36.170 0.3 1 793 69 69 GLU N N 122.364 0.3 1 794 70 70 SER H H 7.403 0.020 1 795 70 70 SER HA H 4.626 0.020 1 796 70 70 SER HB2 H 3.916 0.020 2 797 70 70 SER HB3 H 3.583 0.020 2 798 70 70 SER C C 174.440 0.3 1 799 70 70 SER CA C 55.951 0.3 1 800 70 70 SER CB C 64.576 0.3 1 801 70 70 SER N N 109.606 0.3 1 802 71 71 THR H H 8.732 0.020 1 803 71 71 THR HA H 4.327 0.020 1 804 71 71 THR HB H 4.431 0.020 1 805 71 71 THR HG2 H 0.892 0.020 1 806 71 71 THR C C 175.240 0.3 1 807 71 71 THR CA C 60.649 0.3 1 808 71 71 THR CB C 68.963 0.3 1 809 71 71 THR CG2 C 21.439 0.3 1 810 71 71 THR N N 112.563 0.3 1 811 72 72 GLU H H 8.198 0.020 1 812 72 72 GLU HA H 3.981 0.020 1 813 72 72 GLU HB2 H 1.922 0.020 2 814 72 72 GLU HB3 H 1.922 0.020 1 815 72 72 GLU HG2 H 2.213 0.020 1 816 72 72 GLU HG3 H 2.213 0.020 1 817 72 72 GLU C C 177.257 0.3 1 818 72 72 GLU CA C 58.817 0.3 1 819 72 72 GLU CB C 29.438 0.3 1 820 72 72 GLU CG C 36.151 0.3 1 821 72 72 GLU N N 124.205 0.3 1 822 73 73 GLY H H 8.616 0.020 1 823 73 73 GLY HA2 H 3.816 0.020 1 824 73 73 GLY HA3 H 3.816 0.020 1 825 73 73 GLY C C 174.060 0.3 1 826 73 73 GLY CA C 44.799 0.3 1 827 73 73 GLY N N 109.052 0.3 1 828 74 74 ILE H H 7.152 0.020 1 829 74 74 ILE HA H 3.839 0.020 1 830 74 74 ILE HB H 1.660 0.020 1 831 74 74 ILE HG12 H 1.299 0.020 2 832 74 74 ILE HG13 H 0.871 0.020 2 833 74 74 ILE HG2 H 0.551 0.020 1 834 74 74 ILE HD1 H 0.625 0.020 1 835 74 74 ILE C C 175.400 0.3 1 836 74 74 ILE CA C 61.301 0.3 1 837 74 74 ILE CB C 38.034 0.3 1 838 74 74 ILE CG1 C 26.695 0.3 1 839 74 74 ILE CG2 C 16.917 0.3 1 840 74 74 ILE CD1 C 13.382 0.3 1 841 74 74 ILE N N 119.787 0.3 1 842 75 75 VAL H H 8.650 0.020 1 843 75 75 VAL HA H 4.327 0.020 1 844 75 75 VAL HB H 2.018 0.020 1 845 75 75 VAL HG1 H 0.831 0.020 2 846 75 75 VAL HG2 H 0.857 0.020 2 847 75 75 VAL C C 174.053 0.3 1 848 75 75 VAL CA C 59.510 0.3 1 849 75 75 VAL CB C 31.993 0.3 1 850 75 75 VAL CG1 C 20.659 0.3 1 851 75 75 VAL CG2 C 20.378 0.3 1 852 75 75 VAL N N 131.545 0.3 1 853 76 76 PRO HA H 4.283 0.020 1 854 76 76 PRO HB2 H 2.015 0.020 2 855 76 76 PRO HB3 H 1.894 0.020 2 856 76 76 PRO HG2 H 1.425 0.020 1 857 76 76 PRO HG3 H 1.425 0.020 1 858 76 76 PRO HD2 H 3.724 0.020 2 859 76 76 PRO HD3 H 3.650 0.020 2 860 76 76 PRO C C 175.143 0.3 1 861 76 76 PRO CA C 62.605 0.3 1 862 76 76 PRO CB C 31.485 0.3 1 863 76 76 PRO CG C 26.951 0.3 1 864 76 76 PRO CD C 50.581 0.3 1 865 77 77 ASP H H 8.049 0.020 1 866 77 77 ASP HA H 4.947 0.020 1 867 77 77 ASP HB2 H 2.790 0.020 2 868 77 77 ASP HB3 H 2.487 0.020 2 869 77 77 ASP C C 176.485 0.3 1 870 77 77 ASP CA C 50.589 0.3 1 871 77 77 ASP CB C 43.429 0.3 1 872 77 77 ASP N N 125.150 0.3 1 873 78 78 PRO HA H 4.391 0.020 1 874 78 78 PRO HB2 H 2.385 0.020 2 875 78 78 PRO HB3 H 1.991 0.020 2 876 78 78 PRO HG2 H 2.032 0.020 2 877 78 78 PRO HG3 H 2.107 0.020 2 878 78 78 PRO HD2 H 3.999 0.020 2 879 78 78 PRO HD3 H 4.200 0.020 2 880 78 78 PRO C C 178.950 0.3 1 881 78 78 PRO CA C 64.728 0.3 1 882 78 78 PRO CB C 32.181 0.3 1 883 78 78 PRO CG C 27.370 0.3 1 884 78 78 PRO CD C 51.439 0.3 1 885 79 79 SER H H 8.578 0.020 1 886 79 79 SER HA H 4.261 0.020 1 887 79 79 SER HB2 H 4.060 0.020 2 888 79 79 SER HB3 H 3.964 0.020 2 889 79 79 SER C C 175.859 0.3 1 890 79 79 SER CA C 61.384 0.3 1 891 79 79 SER CB C 62.816 0.3 1 892 79 79 SER N N 113.200 0.3 1 893 80 80 ALA H H 7.620 0.020 1 894 80 80 ALA HA H 4.177 0.020 1 895 80 80 ALA HB H 0.738 0.020 1 896 80 80 ALA C C 178.274 0.3 1 897 80 80 ALA CA C 53.088 0.3 1 898 80 80 ALA CB C 17.707 0.3 1 899 80 80 ALA N N 123.124 0.3 1 900 81 81 ALA H H 7.151 0.020 1 901 81 81 ALA HA H 3.972 0.020 1 902 81 81 ALA HB H 1.107 0.020 1 903 81 81 ALA C C 178.815 0.3 1 904 81 81 ALA CA C 54.730 0.3 1 905 81 81 ALA CB C 17.259 0.3 1 906 81 81 ALA N N 120.033 0.3 1 907 82 82 LEU H H 6.951 0.020 1 908 82 82 LEU HA H 4.310 0.020 1 909 82 82 LEU HB2 H 1.790 0.020 2 910 82 82 LEU HB3 H 1.658 0.020 2 911 82 82 LEU HG H 1.896 0.020 1 912 82 82 LEU HD1 H 0.947 0.020 2 913 82 82 LEU HD2 H 0.948 0.020 2 914 82 82 LEU C C 177.911 0.3 1 915 82 82 LEU CA C 56.032 0.3 1 916 82 82 LEU CB C 42.085 0.3 1 917 82 82 LEU CG C 26.645 0.3 1 918 82 82 LEU CD1 C 23.601 0.3 1 919 82 82 LEU CD2 C 24.932 0.3 1 920 82 82 LEU N N 112.466 0.3 1 921 83 83 LEU H H 7.633 0.020 1 922 83 83 LEU HA H 4.126 0.020 1 923 83 83 LEU HB2 H 1.840 0.020 2 924 83 83 LEU HB3 H 1.541 0.020 2 925 83 83 LEU HG H 1.024 0.020 1 926 83 83 LEU HD1 H 0.975 0.020 1 927 83 83 LEU HD2 H 0.975 0.020 1 928 83 83 LEU C C 176.808 0.3 1 929 83 83 LEU CA C 56.570 0.3 1 930 83 83 LEU CB C 42.123 0.3 1 931 83 83 LEU CG C 26.750 0.3 1 932 83 83 LEU CD2 C 22.540 0.3 1 933 83 83 LEU N N 116.922 0.3 1 934 84 84 LEU H H 7.455 0.020 1 935 84 84 LEU HA H 4.881 0.020 1 936 84 84 LEU HB2 H 1.658 0.020 2 937 84 84 LEU HB3 H 1.538 0.020 2 938 84 84 LEU HG H 1.600 0.020 1 939 84 84 LEU HD1 H 0.947 0.020 2 940 84 84 LEU HD2 H 0.908 0.020 2 941 84 84 LEU C C 175.953 0.3 1 942 84 84 LEU CA C 53.150 0.3 1 943 84 84 LEU CB C 45.948 0.3 1 944 84 84 LEU CG C 27.166 0.3 1 945 84 84 LEU CD1 C 25.482 0.3 1 946 84 84 LEU CD2 C 25.993 0.3 1 947 84 84 LEU N N 116.542 0.3 1 948 85 85 LEU H H 9.256 0.020 1 949 85 85 LEU HA H 4.375 0.020 1 950 85 85 LEU HB2 H 1.761 0.020 2 951 85 85 LEU HB3 H 1.713 0.020 2 952 85 85 LEU HG H 1.955 0.020 1 953 85 85 LEU HD1 H 1.025 0.020 2 954 85 85 LEU HD2 H 1.013 0.020 2 955 85 85 LEU C C 179.030 0.3 1 956 85 85 LEU CA C 55.003 0.3 1 957 85 85 LEU CB C 42.545 0.3 1 958 85 85 LEU CG C 27.099 0.3 1 959 85 85 LEU CD1 C 22.960 0.3 1 960 85 85 LEU CD2 C 25.237 0.3 1 961 85 85 LEU N N 123.483 0.3 1 962 86 86 ARG H H 8.924 0.020 1 963 86 86 ARG HA H 3.135 0.020 1 964 86 86 ARG HB2 H 1.856 0.020 2 965 86 86 ARG HB3 H 1.757 0.020 2 966 86 86 ARG HG2 H 1.700 0.020 1 967 86 86 ARG HG3 H 1.700 0.020 1 968 86 86 ARG HD2 H 3.240 0.020 1 969 86 86 ARG HD3 H 3.240 0.020 1 970 86 86 ARG C C 177.290 0.3 1 971 86 86 ARG CA C 59.789 0.3 1 972 86 86 ARG CB C 29.849 0.3 1 973 86 86 ARG CG C 27.432 0.3 1 974 86 86 ARG CD C 43.015 0.3 1 975 86 86 ARG N N 124.402 0.3 1 976 87 87 SER H H 8.084 0.020 1 977 87 87 SER HA H 3.878 0.020 1 978 87 87 SER HB2 H 4.066 0.020 2 979 87 87 SER HB3 H 4.302 0.020 1 980 87 87 SER C C 177.356 0.3 1 981 87 87 SER CA C 61.856 0.3 1 982 87 87 SER CB C 60.995 0.3 1 983 87 87 SER N N 108.926 0.3 1 984 88 88 ASP H H 7.046 0.020 1 985 88 88 ASP HA H 4.711 0.020 1 986 88 88 ASP HB2 H 2.899 0.020 2 987 88 88 ASP HB3 H 2.606 0.020 2 988 88 88 ASP C C 177.074 0.3 1 989 88 88 ASP CA C 57.328 0.3 1 990 88 88 ASP CB C 41.311 0.3 1 991 88 88 ASP N N 123.925 0.3 1 992 89 89 ALA H H 8.524 0.020 1 993 89 89 ALA HA H 4.475 0.020 1 994 89 89 ALA HB H 1.638 0.020 1 995 89 89 ALA C C 180.459 0.3 1 996 89 89 ALA CA C 56.102 0.3 1 997 89 89 ALA CB C 18.789 0.3 1 998 89 89 ALA N N 125.222 0.3 1 999 90 90 LEU H H 7.989 0.020 1 1000 90 90 LEU HA H 3.930 0.020 1 1001 90 90 LEU HB2 H 1.621 0.020 2 1002 90 90 LEU HB3 H 1.851 0.020 1 1003 90 90 LEU HG H 1.437 0.020 1 1004 90 90 LEU HD1 H 0.720 0.020 2 1005 90 90 LEU HD2 H 0.682 0.020 2 1006 90 90 LEU C C 179.331 0.3 1 1007 90 90 LEU CA C 57.379 0.3 1 1008 90 90 LEU CB C 42.448 0.3 1 1009 90 90 LEU CG C 26.775 0.3 1 1010 90 90 LEU CD1 C 23.668 0.3 1 1011 90 90 LEU CD2 C 24.560 0.3 1 1012 90 90 LEU N N 114.484 0.3 1 1013 91 91 ARG H H 7.687 0.020 1 1014 91 91 ARG HA H 3.778 0.020 1 1015 91 91 ARG HB2 H 1.769 0.020 2 1016 91 91 ARG HB3 H 1.439 0.020 2 1017 91 91 ARG HG2 H 0.939 0.020 2 1018 91 91 ARG HG3 H 0.858 0.020 2 1019 91 91 ARG HD2 H 2.779 0.020 1 1020 91 91 ARG HD3 H 2.779 0.020 1 1021 91 91 ARG C C 177.783 0.3 1 1022 91 91 ARG CA C 58.983 0.3 1 1023 91 91 ARG CB C 29.972 0.3 1 1024 91 91 ARG CG C 26.341 0.3 1 1025 91 91 ARG CD C 43.335 0.3 1 1026 91 91 ARG N N 119.230 0.3 1 1027 92 92 TYR H H 8.008 0.020 1 1028 92 92 TYR HA H 4.050 0.020 1 1029 92 92 TYR HB2 H 3.086 0.020 2 1030 92 92 TYR HB3 H 2.454 0.020 2 1031 92 92 TYR HD1 H 6.759 0.020 3 1032 92 92 TYR HD2 H 6.905 0.020 3 1033 92 92 TYR HE1 H 6.644 0.020 1 1034 92 92 TYR HE2 H 6.644 0.020 1 1035 92 92 TYR HH H 8.660 0.020 1 1036 92 92 TYR C C 174.493 0.3 1 1037 92 92 TYR CA C 57.043 0.3 1 1038 92 92 TYR CB C 38.334 0.3 1 1039 92 92 TYR CD1 C 132.000 0.3 1 1040 92 92 TYR CD2 C 132.000 0.3 1 1041 92 92 TYR CE1 C 117.898 0.3 1 1042 92 92 TYR CE2 C 117.898 0.3 1 1043 92 92 TYR N N 113.945 0.3 1 1044 93 93 GLY H H 7.310 0.020 1 1045 93 93 GLY HA2 H 3.367 0.020 1 1046 93 93 GLY HA3 H 3.367 0.020 1 1047 93 93 GLY C C 173.377 0.3 1 1048 93 93 GLY CA C 47.379 0.3 1 1049 93 93 GLY N N 110.678 0.3 1 1050 94 94 ALA H H 8.970 0.020 1 1051 94 94 ALA HA H 5.600 0.020 1 1052 94 94 ALA HB H 1.210 0.020 1 1053 94 94 ALA C C 174.437 0.3 1 1054 94 94 ALA CA C 50.370 0.3 1 1055 94 94 ALA CB C 24.774 0.3 1 1056 94 94 ALA N N 121.178 0.3 1 1057 95 95 VAL H H 8.972 0.020 1 1058 95 95 VAL HA H 5.010 0.020 1 1059 95 95 VAL HB H 1.946 0.020 1 1060 95 95 VAL HG1 H 0.799 0.020 2 1061 95 95 VAL HG2 H 0.636 0.020 2 1062 95 95 VAL C C 174.076 0.3 1 1063 95 95 VAL CA C 58.541 0.3 1 1064 95 95 VAL CB C 35.633 0.3 1 1065 95 95 VAL CG1 C 21.942 0.3 1 1066 95 95 VAL CG2 C 21.989 0.3 1 1067 95 95 VAL N N 117.019 0.3 1 1068 96 96 PRO HA H 5.085 0.020 1 1069 96 96 PRO HB2 H 1.782 0.020 2 1070 96 96 PRO HB3 H 1.696 0.020 2 1071 96 96 PRO HG2 H 2.271 0.020 2 1072 96 96 PRO HG3 H 1.579 0.020 2 1073 96 96 PRO HD2 H 4.185 0.020 2 1074 96 96 PRO HD3 H 3.999 0.020 2 1075 96 96 PRO C C 176.575 0.3 1 1076 96 96 PRO CA C 60.796 0.3 1 1077 96 96 PRO CB C 31.575 0.3 1 1078 96 96 PRO CG C 28.427 0.3 1 1079 96 96 PRO CD C 52.234 0.3 1 1080 97 97 ILE H H 8.538 0.020 1 1081 97 97 ILE HA H 4.515 0.020 1 1082 97 97 ILE HB H 1.748 0.020 1 1083 97 97 ILE HG12 H 1.194 0.020 2 1084 97 97 ILE HG13 H 0.661 0.020 2 1085 97 97 ILE HG2 H 0.786 0.020 1 1086 97 97 ILE HD1 H 0.473 0.020 1 1087 97 97 ILE C C 176.310 0.3 1 1088 97 97 ILE CA C 61.327 0.3 1 1089 97 97 ILE CB C 40.458 0.3 1 1090 97 97 ILE CG1 C 26.174 0.3 1 1091 97 97 ILE CG2 C 19.803 0.3 1 1092 97 97 ILE CD1 C 13.415 0.3 1 1093 97 97 ILE N N 112.730 0.3 1 1094 98 98 GLY H H 7.082 0.020 1 1095 98 98 GLY HA2 H 3.712 0.020 1 1096 98 98 GLY HA3 H 3.712 0.020 2 1097 98 98 GLY C C 169.50 0.3 1 1098 98 98 GLY CA C 45.458 0.3 1 1099 98 98 GLY N N 109.207 0.3 1 1100 99 99 PHE H H 8.845 0.020 1 1101 99 99 PHE HA H 5.496 0.020 1 1102 99 99 PHE HB2 H 2.810 0.020 1 1103 99 99 PHE HB3 H 2.810 0.020 1 1104 99 99 PHE HD1 H 7.217 0.020 1 1105 99 99 PHE HD2 H 7.217 0.020 1 1106 99 99 PHE HE1 H 7.050 0.020 1 1107 99 99 PHE HE2 H 7.050 0.020 1 1108 99 99 PHE HZ H 7.035 0.020 1 1109 99 99 PHE C C 175.688 0.3 1 1110 99 99 PHE CA C 56.118 0.3 1 1111 99 99 PHE CB C 42.597 0.3 1 1112 99 99 PHE CD1 C 131.783 0.3 1 1113 99 99 PHE CD2 C 131.783 0.3 1 1114 99 99 PHE CE1 C 128.568 0.3 1 1115 99 99 PHE CE2 C 128.568 0.3 1 1116 99 99 PHE CZ C 132.226 0.3 1 1117 99 99 PHE N N 118.066 0.3 1 1118 100 100 GLN H H 9.087 0.020 1 1119 100 100 GLN HA H 4.509 0.020 1 1120 100 100 GLN HB2 H 1.885 0.020 1 1121 100 100 GLN HB3 H 1.885 0.020 1 1122 100 100 GLN HG2 H 2.246 0.020 1 1123 100 100 GLN HG3 H 2.246 0.020 1 1124 100 100 GLN HE21 H 7.351 0.020 1 1125 100 100 GLN HE22 H 6.679 0.020 1 1126 100 100 GLN C C 175.749 0.3 1 1127 100 100 GLN CA C 55.520 0.3 1 1128 100 100 GLN CB C 31.406 0.3 1 1129 100 100 GLN CG C 33.640 0.3 1 1130 100 100 GLN N N 121.163 0.3 1 1131 100 100 GLN NE2 N 111.166 0.3 1 1132 101 101 ASN H H 9.443 0.020 1 1133 101 101 ASN HA H 4.369 0.020 1 1134 101 101 ASN HB2 H 3.088 0.020 2 1135 101 101 ASN HB3 H 2.772 0.020 2 1136 101 101 ASN HD21 H 7.594 0.020 1 1137 101 101 ASN HD22 H 6.815 0.020 1 1138 101 101 ASN C C 174.932 0.3 1 1139 101 101 ASN CA C 54.160 0.3 1 1140 101 101 ASN CB C 37.697 0.3 1 1141 101 101 ASN N N 125.575 0.3 1 1142 101 101 ASN ND2 N 112.855 0.3 1 1143 102 102 GLY H H 8.609 0.020 1 1144 102 102 GLY HA2 H 4.177 0.020 2 1145 102 102 GLY HA3 H 3.632 0.020 2 1146 102 102 GLY C C 174.057 0.3 1 1147 102 102 GLY CA C 45.295 0.3 1 1148 102 102 GLY N N 103.951 0.3 1 1149 103 103 GLU H H 7.973 0.020 1 1150 103 103 GLU HA H 4.481 0.020 1 1151 103 103 GLU HB2 H 2.057 0.020 2 1152 103 103 GLU HB3 H 1.618 0.020 2 1153 103 103 GLU HG2 H 1.946 0.020 1 1154 103 103 GLU HG3 H 1.946 0.020 1 1155 103 103 GLU C C 175.560 0.3 1 1156 103 103 GLU CA C 54.589 0.3 1 1157 103 103 GLU CB C 31.384 0.3 1 1158 103 103 GLU CG C 36.265 0.3 1 1159 103 103 GLU N N 120.591 0.3 1 1160 104 104 VAL H H 8.384 0.020 1 1161 104 104 VAL HA H 4.296 0.020 1 1162 104 104 VAL HB H 1.824 0.020 1 1163 104 104 VAL HG1 H 0.787 0.020 2 1164 104 104 VAL HG2 H 0.775 0.020 2 1165 104 104 VAL C C 174.212 0.3 1 1166 104 104 VAL CA C 60.816 0.3 1 1167 104 104 VAL CB C 32.731 0.3 1 1168 104 104 VAL CG1 C 22.079 0.3 1 1169 104 104 VAL CG2 C 20.747 0.3 1 1170 104 104 VAL N N 122.333 0.3 1 1171 105 105 GLU H H 8.782 0.020 1 1172 105 105 GLU HA H 4.894 0.020 1 1173 105 105 GLU HB2 H 1.905 0.020 2 1174 105 105 GLU HB3 H 1.699 0.020 2 1175 105 105 GLU HG2 H 2.179 0.020 2 1176 105 105 GLU HG3 H 1.991 0.020 2 1177 105 105 GLU C C 175.960 0.3 1 1178 105 105 GLU CA C 55.242 0.3 1 1179 105 105 GLU CB C 31.107 0.3 1 1180 105 105 GLU CG C 36.851 0.3 1 1181 105 105 GLU N N 127.340 0.3 1 1182 106 106 VAL H H 8.870 0.020 1 1183 106 106 VAL HA H 4.716 0.020 1 1184 106 106 VAL HB H 1.786 0.020 1 1185 106 106 VAL HG1 H 0.554 0.020 2 1186 106 106 VAL HG2 H 0.846 0.020 2 1187 106 106 VAL C C 173.930 0.3 1 1188 106 106 VAL CA C 60.579 0.3 1 1189 106 106 VAL CB C 34.660 0.3 1 1190 106 106 VAL CG1 C 21.678 0.3 1 1191 106 106 VAL CG2 C 22.304 0.3 1 1192 106 106 VAL N N 124.043 0.3 1 1193 107 107 VAL H H 8.945 0.020 1 1194 107 107 VAL HA H 4.650 0.020 1 1195 107 107 VAL HB H 2.067 0.020 1 1196 107 107 VAL HG1 H 0.950 0.020 2 1197 107 107 VAL HG2 H 0.766 0.020 2 1198 107 107 VAL C C 175.278 0.3 1 1199 107 107 VAL CA C 61.964 0.3 1 1200 107 107 VAL CB C 31.827 0.3 1 1201 107 107 VAL CG1 C 22.922 0.3 1 1202 107 107 VAL CG2 C 21.861 0.3 1 1203 107 107 VAL N N 126.848 0.3 1 1204 108 108 LEU H H 9.568 0.020 1 1205 108 108 LEU HA H 5.953 0.020 1 1206 108 108 LEU HB2 H 1.924 0.020 2 1207 108 108 LEU HB3 H 1.781 0.020 2 1208 108 108 LEU HG H 2.104 0.020 1 1209 108 108 LEU HD1 H 1.057 0.020 2 1210 108 108 LEU HD2 H 0.769 0.020 2 1211 108 108 LEU C C 176.660 0.3 1 1212 108 108 LEU CA C 53.598 0.3 1 1213 108 108 LEU CB C 43.918 0.3 1 1214 108 108 LEU CG C 27.181 0.3 1 1215 108 108 LEU CD1 C 23.076 0.3 1 1216 108 108 LEU CD2 C 25.512 0.3 1 1217 108 108 LEU N N 129.460 0.3 1 1218 109 109 SER H H 8.454 0.020 1 1219 109 109 SER HA H 4.943 0.020 1 1220 109 109 SER HB2 H 3.507 0.020 2 1221 109 109 SER HB3 H 2.563 0.020 2 1222 109 109 SER C C 175.549 0.3 1 1223 109 109 SER CA C 57.261 0.3 1 1224 109 109 SER CB C 64.073 0.3 1 1225 109 109 SER N N 111.656 0.3 1 1226 110 110 ASP H H 8.173 0.020 1 1227 110 110 ASP HA H 4.896 0.020 1 1228 110 110 ASP HB2 H 2.732 0.020 2 1229 110 110 ASP HB3 H 2.889 0.020 2 1230 110 110 ASP C C 175.911 0.3 1 1231 110 110 ASP CA C 51.208 0.3 1 1232 110 110 ASP CB C 42.444 0.3 1 1233 110 110 ASP N N 122.049 0.3 1 1234 111 111 PRO HA H 4.079 0.020 1 1235 111 111 PRO HB2 H 2.072 0.020 2 1236 111 111 PRO HB3 H 1.968 0.020 2 1237 111 111 PRO HG2 H 1.863 0.020 1 1238 111 111 PRO HG3 H 1.863 0.020 1 1239 111 111 PRO HD2 H 4.276 0.020 2 1240 111 111 PRO HD3 H 3.492 0.020 2 1241 111 111 PRO C C 176.838 0.3 1 1242 111 111 PRO CA C 64.045 0.3 1 1243 111 111 PRO CB C 32.158 0.3 1 1244 111 111 PRO CG C 27.386 0.3 1 1245 111 111 PRO CD C 50.251 0.3 1 1246 112 112 ARG H H 8.390 0.020 1 1247 112 112 ARG HA H 4.075 0.020 1 1248 112 112 ARG HB2 H 1.709 0.020 2 1249 112 112 ARG HB3 H 1.380 0.020 2 1250 112 112 ARG HG2 H 1.743 0.020 1 1251 112 112 ARG HG3 H 1.743 0.020 1 1252 112 112 ARG HD2 H 3.331 0.020 2 1253 112 112 ARG HD3 H 3.087 0.020 2 1254 112 112 ARG C C 177.663 0.3 1 1255 112 112 ARG CA C 58.453 0.3 1 1256 112 112 ARG CB C 29.815 0.3 1 1257 112 112 ARG CG C 26.547 0.3 1 1258 112 112 ARG CD C 43.498 0.3 1 1259 112 112 ARG N N 118.018 0.3 1 1260 113 113 HIS H H 7.044 0.020 1 1261 113 113 HIS HA H 5.142 0.020 1 1262 113 113 HIS HB2 H 3.046 0.020 2 1263 113 113 HIS HB3 H 3.645 0.020 2 1264 113 113 HIS HD2 H 7.965 0.020 1 1265 113 113 HIS C C 174.471 0.3 1 1266 113 113 HIS CA C 54.843 0.3 1 1267 113 113 HIS CB C 31.320 0.3 1 1268 113 113 HIS N N 113.203 0.3 1 1269 114 114 LYS H H 7.159 0.020 1 1270 114 114 LYS HA H 3.180 0.020 1 1271 114 114 LYS HB2 H 1.528 0.020 2 1272 114 114 LYS HB3 H 1.428 0.020 2 1273 114 114 LYS HG2 H 0.242 0.020 2 1274 114 114 LYS HG3 H 0.486 0.020 2 1275 114 114 LYS HD2 H 1.340 0.020 1 1276 114 114 LYS HD3 H 1.340 0.020 1 1277 114 114 LYS HE2 H 2.740 0.020 1 1278 114 114 LYS HE3 H 2.740 0.020 1 1279 114 114 LYS C C 176.252 0.3 1 1280 114 114 LYS CA C 60.982 0.3 1 1281 114 114 LYS CB C 32.446 0.3 1 1282 114 114 LYS CG C 22.951 0.3 1 1283 114 114 LYS CD C 30.152 0.3 1 1284 114 114 LYS CE C 41.832 0.3 1 1285 114 114 LYS N N 119.487 0.3 1 1286 115 115 GLU H H 8.623 0.020 1 1287 115 115 GLU HA H 3.894 0.020 1 1288 115 115 GLU HB2 H 2.059 0.020 2 1289 115 115 GLU HB3 H 1.933 0.020 2 1290 115 115 GLU HG2 H 2.401 0.020 1 1291 115 115 GLU HG3 H 2.401 0.020 1 1292 115 115 GLU C C 178.935 0.3 1 1293 115 115 GLU CA C 60.317 0.3 1 1294 115 115 GLU CB C 28.273 0.3 1 1295 115 115 GLU CG C 37.035 0.3 1 1296 115 115 GLU N N 116.786 0.3 1 1297 116 116 ALA H H 8.012 0.020 1 1298 116 116 ALA HA H 3.960 0.020 1 1299 116 116 ALA HB H 1.139 0.020 1 1300 116 116 ALA C C 180.677 0.3 1 1301 116 116 ALA CA C 54.708 0.3 1 1302 116 116 ALA CB C 17.955 0.3 1 1303 116 116 ALA N N 122.303 0.3 1 1304 117 117 VAL H H 7.824 0.020 1 1305 117 117 VAL HA H 3.353 0.020 1 1306 117 117 VAL HB H 2.112 0.020 1 1307 117 117 VAL HG1 H 0.904 0.020 2 1308 117 117 VAL HG2 H 1.000 0.020 2 1309 117 117 VAL C C 177.533 0.3 1 1310 117 117 VAL CA C 66.182 0.3 1 1311 117 117 VAL CB C 31.131 0.3 1 1312 117 117 VAL CG1 C 24.676 0.3 1 1313 117 117 VAL CG2 C 21.983 0.3 1 1314 117 117 VAL N N 117.576 0.3 1 1315 118 118 ALA H H 8.646 0.020 1 1316 118 118 ALA HA H 4.226 0.020 1 1317 118 118 ALA HB H 1.668 0.020 1 1318 118 118 ALA C C 181.018 0.3 1 1319 118 118 ALA CA C 55.771 0.3 1 1320 118 118 ALA CB C 17.939 0.3 1 1321 118 118 ALA N N 122.835 0.3 1 1322 119 119 GLN H H 7.834 0.020 1 1323 119 119 GLN HA H 4.118 0.020 1 1324 119 119 GLN HB2 H 2.120 0.020 1 1325 119 119 GLN HB3 H 2.120 0.020 1 1326 119 119 GLN HG2 H 2.523 0.020 1 1327 119 119 GLN HG3 H 2.523 0.020 1 1328 119 119 GLN HE21 H 7.355 0.020 1 1329 119 119 GLN HE22 H 6.522 0.020 1 1330 119 119 GLN C C 177.811 0.3 1 1331 119 119 GLN CA C 58.274 0.3 1 1332 119 119 GLN CB C 28.545 0.3 1 1333 119 119 GLN CG C 34.030 0.3 1 1334 119 119 GLN N N 116.573 0.3 1 1335 119 119 GLN NE2 N 109.946 0.3 1 1336 120 120 LEU H H 7.515 0.020 1 1337 120 120 LEU HA H 4.133 0.020 1 1338 120 120 LEU HB2 H 1.786 0.020 2 1339 120 120 LEU HB3 H 1.603 0.020 2 1340 120 120 LEU HG H 1.695 0.020 1 1341 120 120 LEU HD1 H 0.853 0.020 2 1342 120 120 LEU HD2 H 0.838 0.020 2 1343 120 120 LEU C C 179.194 0.3 1 1344 120 120 LEU CA C 57.263 0.3 1 1345 120 120 LEU CB C 42.665 0.3 1 1346 120 120 LEU CG C 26.790 0.3 1 1347 120 120 LEU CD1 C 23.973 0.3 1 1348 120 120 LEU CD2 C 25.282 0.3 1 1349 120 120 LEU N N 119.889 0.3 1 1350 121 121 LEU H H 8.071 0.020 1 1351 121 121 LEU HA H 4.117 0.020 1 1352 121 121 LEU HB2 H 1.995 0.020 2 1353 121 121 LEU HB3 H 1.319 0.020 2 1354 121 121 LEU HG H 1.888 0.020 1 1355 121 121 LEU HD1 H 0.948 0.020 2 1356 121 121 LEU HD2 H 0.797 0.020 2 1357 121 121 LEU C C 177.869 0.3 1 1358 121 121 LEU CA C 56.806 0.3 1 1359 121 121 LEU CB C 43.037 0.3 1 1360 121 121 LEU CG C 26.730 0.3 1 1361 121 121 LEU CD1 C 24.968 0.3 1 1362 121 121 LEU CD2 C 24.755 0.3 1 1363 121 121 LEU N N 117.057 0.3 1 1364 122 122 ASN H H 8.158 0.020 1 1365 122 122 ASN HA H 4.431 0.020 1 1366 122 122 ASN HB2 H 3.206 0.020 2 1367 122 122 ASN HB3 H 2.524 0.020 2 1368 122 122 ASN HD21 H 7.469 0.020 1 1369 122 122 ASN HD22 H 6.680 0.020 1 1370 122 122 ASN C C 173.396 0.3 1 1371 122 122 ASN CA C 53.868 0.3 1 1372 122 122 ASN CB C 37.844 0.3 1 1373 122 122 ASN N N 113.841 0.3 1 1374 122 122 ASN ND2 N 110.813 0.3 1 1375 123 123 ARG H H 7.272 0.020 1 1376 123 123 ARG HA H 4.853 0.020 1 1377 123 123 ARG HB2 H 2.013 0.020 1 1378 123 123 ARG HB3 H 2.013 0.020 1 1379 123 123 ARG HG2 H 1.619 0.020 2 1380 123 123 ARG HG3 H 1.539 0.020 2 1381 123 123 ARG HD2 H 3.243 0.020 2 1382 123 123 ARG HD3 H 3.167 0.020 2 1383 123 123 ARG C C 172.527 0.3 1 1384 123 123 ARG CA C 53.425 0.3 1 1385 123 123 ARG CB C 30.433 0.3 1 1386 123 123 ARG CG C 24.445 0.3 1 1387 123 123 ARG CD C 44.108 0.3 1 1388 123 123 ARG N N 112.512 0.3 1 1389 124 124 PRO HA H 4.387 0.020 1 1390 124 124 PRO HB2 H 2.451 0.020 2 1391 124 124 PRO HB3 H 1.991 0.020 2 1392 124 124 PRO HG2 H 2.208 0.020 1 1393 124 124 PRO HG3 H 2.208 0.020 1 1394 124 124 PRO HD2 H 3.853 0.020 2 1395 124 124 PRO HD3 H 3.735 0.020 2 1396 124 124 PRO C C 175.917 0.3 1 1397 124 124 PRO CA C 64.324 0.3 1 1398 124 124 PRO CB C 32.377 0.3 1 1399 124 124 PRO CG C 27.832 0.3 1 1400 124 124 PRO CD C 50.582 0.3 1 1401 125 125 ALA H H 8.123 0.020 1 1402 125 125 ALA HA H 5.222 0.020 1 1403 125 125 ALA HB H 0.823 0.020 1 1404 125 125 ALA C C 174.671 0.3 1 1405 125 125 ALA CA C 50.673 0.3 1 1406 125 125 ALA CB C 23.067 0.3 1 1407 125 125 ALA N N 125.208 0.3 1 1408 126 126 ARG H H 8.680 0.020 1 1409 126 126 ARG HA H 4.449 0.020 1 1410 126 126 ARG HB2 H 1.667 0.020 2 1411 126 126 ARG HB3 H 1.591 0.020 2 1412 126 126 ARG HG2 H 1.610 0.020 1 1413 126 126 ARG HG3 H 1.610 0.020 1 1414 126 126 ARG HD2 H 2.901 0.020 1 1415 126 126 ARG HD3 H 2.901 0.020 1 1416 126 126 ARG C C 173.977 0.3 1 1417 126 126 ARG CA C 54.413 0.3 1 1418 126 126 ARG CB C 32.648 0.3 1 1419 126 126 ARG CG C 28.720 0.3 1 1420 126 126 ARG CD C 42.011 0.3 1 1421 126 126 ARG N N 122.297 0.3 1 1422 127 127 PHE H H 8.468 0.020 1 1423 127 127 PHE HA H 5.482 0.020 1 1424 127 127 PHE HB2 H 2.912 0.020 2 1425 127 127 PHE HB3 H 2.810 0.020 2 1426 127 127 PHE HD1 H 7.211 0.020 1 1427 127 127 PHE HD2 H 7.211 0.020 1 1428 127 127 PHE HE1 H 6.960 0.020 1 1429 127 127 PHE HE2 H 6.960 0.020 1 1430 127 127 PHE HZ H 7.167 0.020 1 1431 127 127 PHE C C 174.908 0.3 1 1432 127 127 PHE CA C 57.799 0.3 1 1433 127 127 PHE CB C 42.791 0.3 1 1434 127 127 PHE CD1 C 131.966 0.3 1 1435 127 127 PHE CD2 C 131.966 0.3 1 1436 127 127 PHE CE1 C 129.344 0.3 1 1437 127 127 PHE CE2 C 129.344 0.3 1 1438 127 127 PHE CZ C 131.405 0.3 1 1439 127 127 PHE N N 121.404 0.3 1 1440 128 128 TYR H H 9.180 0.020 1 1441 128 128 TYR HA H 5.433 0.020 1 1442 128 128 TYR HB2 H 3.019 0.020 2 1443 128 128 TYR HB3 H 2.722 0.020 2 1444 128 128 TYR HD1 H 6.892 0.020 1 1445 128 128 TYR HD2 H 6.892 0.020 1 1446 128 128 TYR HE1 H 6.597 0.020 1 1447 128 128 TYR HE2 H 6.597 0.020 1 1448 128 128 TYR C C 174.504 0.3 1 1449 128 128 TYR CA C 55.489 0.3 1 1450 128 128 TYR CB C 42.643 0.3 1 1451 128 128 TYR CD1 C 133.138 0.3 1 1452 128 128 TYR CD2 C 133.138 0.3 1 1453 128 128 TYR CE1 C 117.622 0.3 1 1454 128 128 TYR CE2 C 117.622 0.3 1 1455 128 128 TYR N N 120.866 0.3 1 1456 129 129 LEU H H 8.935 0.020 1 1457 129 129 LEU HA H 5.378 0.020 1 1458 129 129 LEU HB2 H 1.913 0.020 2 1459 129 129 LEU HB3 H 1.247 0.020 2 1460 129 129 LEU HG H 0.929 0.020 1 1461 129 129 LEU HD1 H 0.903 0.020 1 1462 129 129 LEU HD2 H 0.903 0.020 1 1463 129 129 LEU C C 172.912 0.3 1 1464 129 129 LEU CA C 53.244 0.3 1 1465 129 129 LEU CB C 46.538 0.3 1 1466 129 129 LEU CG C 27.612 0.3 1 1467 129 129 LEU CD2 C 24.412 0.3 1 1468 129 129 LEU N N 123.348 0.3 1 1469 130 130 ALA H H 8.463 0.020 1 1470 130 130 ALA HA H 4.890 0.020 1 1471 130 130 ALA HB H 1.202 0.020 1 1472 130 130 ALA C C 174.900 0.3 1 1473 130 130 ALA CA C 49.341 0.3 1 1474 130 130 ALA CB C 22.823 0.3 1 1475 130 130 ALA N N 126.586 0.3 1 1476 131 131 LEU H H 8.469 0.020 1 1477 131 131 LEU HA H 3.852 0.020 1 1478 131 131 LEU HB2 H 1.595 0.020 1 1479 131 131 LEU HB3 H 1.595 0.020 1 1480 131 131 LEU HG H 1.832 0.020 1 1481 131 131 LEU HD1 H 1.086 0.020 2 1482 131 131 LEU HD2 H 0.656 0.020 2 1483 131 131 LEU C C 176.501 0.3 1 1484 131 131 LEU CA C 53.627 0.3 1 1485 131 131 LEU CB C 40.753 0.3 1 1486 131 131 LEU CG C 27.731 0.3 1 1487 131 131 LEU CD1 C 25.863 0.3 1 1488 131 131 LEU CD2 C 23.582 0.3 1 1489 131 131 LEU N N 117.123 0.3 1 1490 132 132 PRO HA H 4.227 0.020 1 1491 132 132 PRO HB2 H 2.458 0.020 2 1492 132 132 PRO HB3 H 2.011 0.020 2 1493 132 132 PRO HG2 H 2.124 0.020 2 1494 132 132 PRO HG3 H 2.246 0.020 2 1495 132 132 PRO HD2 H 3.300 0.020 2 1496 132 132 PRO HD3 H 3.408 0.020 2 1497 132 132 PRO C C 178.949 0.3 1 1498 132 132 PRO CA C 66.978 0.3 1 1499 132 132 PRO CB C 32.242 0.3 1 1500 132 132 PRO CG C 27.858 0.3 1 1501 132 132 PRO CD C 49.887 0.3 1 1502 133 133 GLN H H 8.945 0.020 1 1503 133 133 GLN HA H 4.191 0.020 1 1504 133 133 GLN HB2 H 2.115 0.020 1 1505 133 133 GLN HB3 H 2.115 0.020 1 1506 133 133 GLN HG2 H 2.456 0.020 1 1507 133 133 GLN HG3 H 2.456 0.020 1 1508 133 133 GLN HE21 H 7.561 0.020 1 1509 133 133 GLN HE22 H 6.895 0.020 1 1510 133 133 GLN C C 178.148 0.3 1 1511 133 133 GLN CA C 59.267 0.3 1 1512 133 133 GLN CB C 27.720 0.3 1 1513 133 133 GLN CG C 34.033 0.3 1 1514 133 133 GLN N N 116.186 0.3 1 1515 133 133 GLN NE2 N 112.354 0.3 1 1516 134 134 ALA H H 6.936 0.020 1 1517 134 134 ALA HA H 4.209 0.020 1 1518 134 134 ALA HB H 1.540 0.020 1 1519 134 134 ALA C C 180.666 0.3 1 1520 134 134 ALA CA C 54.044 0.3 1 1521 134 134 ALA CB C 19.042 0.3 1 1522 134 134 ALA N N 122.957 0.3 1 1523 135 135 TRP H H 9.064 0.020 1 1524 135 135 TRP HA H 3.563 0.020 1 1525 135 135 TRP HB2 H 3.576 0.020 2 1526 135 135 TRP HB3 H 2.862 0.020 2 1527 135 135 TRP HD1 H 6.669 0.020 1 1528 135 135 TRP HE1 H 8.672 0.020 1 1529 135 135 TRP HE3 H 7.084 0.020 1 1530 135 135 TRP HZ2 H 7.174 0.020 1 1531 135 135 TRP HZ3 H 7.374 0.020 1 1532 135 135 TRP HH2 H 6.350 0.020 1 1533 135 135 TRP C C 177.157 0.3 1 1534 135 135 TRP CA C 63.408 0.3 1 1535 135 135 TRP CB C 28.950 0.3 1 1536 135 135 TRP CD1 C 125.392 0.3 1 1537 135 135 TRP CE3 C 119.250 0.3 1 1538 135 135 TRP CZ2 C 114.766 0.3 1 1539 135 135 TRP CZ3 C 120.535 0.3 1 1540 135 135 TRP CH2 C 125.014 0.3 1 1541 135 135 TRP N N 121.160 0.3 1 1542 135 135 TRP NE1 N 128.643 0.3 1 1543 136 136 GLU H H 8.562 0.020 1 1544 136 136 GLU HA H 3.746 0.020 1 1545 136 136 GLU HB2 H 2.331 0.020 2 1546 136 136 GLU HB3 H 2.194 0.020 2 1547 136 136 GLU HG2 H 2.582 0.020 2 1548 136 136 GLU HG3 H 2.499 0.020 2 1549 136 136 GLU C C 178.418 0.3 1 1550 136 136 GLU CA C 60.069 0.3 1 1551 136 136 GLU CB C 29.349 0.3 1 1552 136 136 GLU CG C 36.033 0.3 1 1553 136 136 GLU N N 118.615 0.3 1 1554 137 137 GLU H H 7.304 0.020 1 1555 137 137 GLU HA H 3.948 0.020 1 1556 137 137 GLU HB2 H 2.025 0.020 2 1557 137 137 GLU HB3 H 2.025 0.020 1 1558 137 137 GLU HG2 H 2.426 0.020 2 1559 137 137 GLU HG3 H 2.281 0.020 2 1560 137 137 GLU C C 178.558 0.3 1 1561 137 137 GLU CA C 59.040 0.3 1 1562 137 137 GLU CB C 29.480 0.3 1 1563 137 137 GLU CG C 35.963 0.3 1 1564 137 137 GLU N N 117.325 0.3 1 1565 138 138 LEU H H 7.111 0.020 1 1566 138 138 LEU HA H 3.841 0.020 1 1567 138 138 LEU HB2 H 1.494 0.020 2 1568 138 138 LEU HB3 H 1.415 0.020 2 1569 138 138 LEU HG H 1.439 0.020 1 1570 138 138 LEU HD1 H 0.722 0.020 2 1571 138 138 LEU HD2 H 0.670 0.020 2 1572 138 138 LEU C C 177.881 0.3 1 1573 138 138 LEU CA C 57.261 0.3 1 1574 138 138 LEU CB C 41.626 0.3 1 1575 138 138 LEU CG C 26.680 0.3 1 1576 138 138 LEU CD1 C 23.743 0.3 1 1577 138 138 LEU CD2 C 25.101 0.3 1 1578 138 138 LEU N N 119.027 0.3 1 1579 139 139 PHE H H 8.514 0.020 1 1580 139 139 PHE HA H 3.582 0.020 1 1581 139 139 PHE HB2 H 2.472 0.020 2 1582 139 139 PHE HB3 H 1.306 0.020 2 1583 139 139 PHE HD1 H 6.903 0.020 1 1584 139 139 PHE HD2 H 6.903 0.020 1 1585 139 139 PHE HE1 H 6.951 0.020 1 1586 139 139 PHE HE2 H 6.951 0.020 1 1587 139 139 PHE HZ H 7.214 0.020 1 1588 139 139 PHE C C 176.489 0.3 1 1589 139 139 PHE CA C 62.034 0.3 1 1590 139 139 PHE CB C 38.084 0.3 1 1591 139 139 PHE CD1 C 132.037 0.3 1 1592 139 139 PHE CD2 C 132.037 0.3 1 1593 139 139 PHE CE1 C 129.532 0.3 1 1594 139 139 PHE CE2 C 129.532 0.3 1 1595 139 139 PHE CZ C 130.188 0.3 1 1596 139 139 PHE N N 120.780 0.3 1 1597 140 140 ARG H H 7.811 0.020 1 1598 140 140 ARG HA H 3.763 0.020 1 1599 140 140 ARG HB2 H 1.873 0.020 2 1600 140 140 ARG HB3 H 1.808 0.020 2 1601 140 140 ARG HG2 H 1.950 0.020 1 1602 140 140 ARG HG3 H 1.950 0.020 1 1603 140 140 ARG HD2 H 3.193 0.020 1 1604 140 140 ARG HD3 H 3.193 0.020 1 1605 140 140 ARG C C 177.849 0.3 1 1606 140 140 ARG CA C 58.602 0.3 1 1607 140 140 ARG CB C 30.179 0.3 1 1608 140 140 ARG CG C 28.427 0.3 1 1609 140 140 ARG CD C 43.652 0.3 1 1610 140 140 ARG N N 115.708 0.3 1 1611 141 141 ARG H H 7.138 0.020 1 1612 141 141 ARG HA H 4.087 0.020 1 1613 141 141 ARG HB2 H 1.791 0.020 2 1614 141 141 ARG HB3 H 1.710 0.020 2 1615 141 141 ARG HG2 H 1.879 0.020 1 1616 141 141 ARG HG3 H 1.879 0.020 1 1617 141 141 ARG HD2 H 3.241 0.020 1 1618 141 141 ARG HD3 H 3.241 0.020 1 1619 141 141 ARG C C 177.255 0.3 1 1620 141 141 ARG CA C 57.907 0.3 1 1621 141 141 ARG CB C 30.777 0.3 1 1622 141 141 ARG CG C 28.169 0.3 1 1623 141 141 ARG CD C 43.934 0.3 1 1624 141 141 ARG N N 115.183 0.3 1 1625 142 142 ALA H H 7.926 0.020 1 1626 142 142 ALA HA H 3.822 0.020 1 1627 142 142 ALA HB H 0.885 0.020 1 1628 142 142 ALA C C 176.395 0.3 1 1629 142 142 ALA CA C 53.268 0.3 1 1630 142 142 ALA CB C 20.654 0.3 1 1631 142 142 ALA N N 121.187 0.3 1 1632 143 143 TYR H H 7.653 0.020 1 1633 143 143 TYR HA H 4.649 0.020 1 1634 143 143 TYR HB2 H 2.468 0.020 2 1635 143 143 TYR HB3 H 1.868 0.020 2 1636 143 143 TYR HD1 H 6.817 0.020 1 1637 143 143 TYR HD2 H 6.817 0.020 1 1638 143 143 TYR HE1 H 6.819 0.020 1 1639 143 143 TYR HE2 H 6.819 0.020 1 1640 143 143 TYR C C 172.782 0.3 1 1641 143 143 TYR CA C 54.987 0.3 1 1642 143 143 TYR CB C 38.074 0.3 1 1643 143 143 TYR CD1 C 133.322 0.3 1 1644 143 143 TYR CD2 C 133.322 0.3 1 1645 143 143 TYR CE1 C 117.347 0.3 1 1646 143 143 TYR CE2 C 117.347 0.3 1 1647 143 143 TYR N N 113.917 0.3 1 1648 144 144 PRO HA H 4.463 0.020 1 1649 144 144 PRO HB2 H 2.245 0.020 2 1650 144 144 PRO HB3 H 1.895 0.020 2 1651 144 144 PRO HG2 H 1.898 0.020 1 1652 144 144 PRO HG3 H 1.898 0.020 1 1653 144 144 PRO HD2 H 3.386 0.020 2 1654 144 144 PRO HD3 H 3.205 0.020 2 1655 144 144 PRO C C 177.281 0.3 1 1656 144 144 PRO CA C 63.306 0.3 1 1657 144 144 PRO CB C 32.116 0.3 1 1658 144 144 PRO CG C 26.971 0.3 1 1659 144 144 PRO CD C 49.973 0.3 1 1660 145 145 GLN H H 8.363 0.020 1 1661 145 145 GLN HA H 4.313 0.020 1 1662 145 145 GLN HB2 H 2.075 0.020 2 1663 145 145 GLN HB3 H 2.075 0.020 1 1664 145 145 GLN HG2 H 2.376 0.020 1 1665 145 145 GLN HG3 H 2.376 0.020 1 1666 145 145 GLN HE21 H 7.527 0.020 1 1667 145 145 GLN HE22 H 6.736 0.020 1 1668 145 145 GLN C C 174.797 0.3 1 1669 145 145 GLN CA C 55.906 0.3 1 1670 145 145 GLN CB C 30.073 0.3 1 1671 145 145 GLN CG C 33.927 0.3 1 1672 145 145 GLN N N 121.007 0.3 1 1673 145 145 GLN NE2 N 112.066 0.3 1 1674 146 146 LYS H H 7.863 0.020 1 1675 146 146 LYS HA H 4.159 0.020 1 1676 146 146 LYS HB2 H 1.807 0.020 2 1677 146 146 LYS HB3 H 1.700 0.020 2 1678 146 146 LYS HG2 H 1.383 0.020 1 1679 146 146 LYS HG3 H 1.383 0.020 1 1680 146 146 LYS HD2 H 1.704 0.020 1 1681 146 146 LYS HD3 H 1.704 0.020 1 1682 146 146 LYS HE2 H 2.980 0.020 1 1683 146 146 LYS HE3 H 2.980 0.020 1 1684 146 146 LYS C C 180.958 0.3 1 1685 146 146 LYS CA C 57.744 0.3 1 1686 146 146 LYS CB C 33.727 0.3 1 1687 146 146 LYS CG C 24.625 0.3 1 1688 146 146 LYS CD C 29.038 0.3 1 1689 146 146 LYS CE C 42.097 0.3 1 1690 146 146 LYS N N 128.239 0.3 1 stop_ save_