data_25787 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the salicylate-loaded ArCP from yersiniabactin synthetase ; _BMRB_accession_number 25787 _BMRB_flat_file_name bmr25787.str _Entry_type original _Submission_date 2015-08-31 _Accession_date 2015-08-31 _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 Goodrich Andrew C. . 2 Harden Bradley J. . 3 Frueh Dominique P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 481 "13C chemical shifts" 345 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-28 update BMRB 'update entry citation' 2015-09-21 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25786 'holo ArCP from yersiniabactin synthetase' stop_ _Original_release_date 2016-07-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Solution Structure of a Nonribosomal Peptide Syn-thetase Carrier Protein Loaded with its Substrate Reveals Transient, Well-defined Contacts ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26334259 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Goodrich Andrew C. . 2 Harden Bradley J. . 3 Frueh Dominique P. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 137 _Journal_issue 37 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12100 _Page_last 12109 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'salicylate-loaded ArCP from yersiniabactin synthetase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 9869.335 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 80 _Mol_residue_sequence ; DNRHAADYQQLRERLIQELN LTPQQLHEESNLIQAGLDXI RLMRWLHWFRKNGYRLTLRE LYAAPTLAAWNQLMLSRSPE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 14 ASP 2 15 ASN 3 16 ARG 4 17 HIS 5 18 ALA 6 19 ALA 7 20 ASP 8 21 TYR 9 22 GLN 10 23 GLN 11 24 LEU 12 25 ARG 13 26 GLU 14 27 ARG 15 28 LEU 16 29 ILE 17 30 GLN 18 31 GLU 19 32 LEU 20 33 ASN 21 34 LEU 22 35 THR 23 36 PRO 24 37 GLN 25 38 GLN 26 39 LEU 27 40 HIS 28 41 GLU 29 42 GLU 30 43 SER 31 44 ASN 32 45 LEU 33 46 ILE 34 47 GLN 35 48 ALA 36 49 GLY 37 50 LEU 38 51 ASP 39 52 4HJ 40 53 ILE 41 54 ARG 42 55 LEU 43 56 MET 44 57 ARG 45 58 TRP 46 59 LEU 47 60 HIS 48 61 TRP 49 62 PHE 50 63 ARG 51 64 LYS 52 65 ASN 53 66 GLY 54 67 TYR 55 68 ARG 56 69 LEU 57 70 THR 58 71 LEU 59 72 ARG 60 73 GLU 61 74 LEU 62 75 TYR 63 76 ALA 64 77 ALA 65 78 PRO 66 79 THR 67 80 LEU 68 81 ALA 69 82 ALA 70 83 TRP 71 84 ASN 72 85 GLN 73 86 LEU 74 87 MET 75 88 LEU 76 89 SER 77 90 ARG 78 91 SER 79 92 PRO 80 93 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_4HJ _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common ; O-[(R)-hydroxy{[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]oxy}phosphoryl]-L-serine ; _BMRB_code 4HJ _PDB_code 4HJ _Standard_residue_derivative . _Molecular_mass 565.531 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CAA CAA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? OG OG O . 0 . ? CZ1 CZ1 C . 0 . ? CZ2 CZ2 C . 0 . ? OZ OZ O . 0 . ? CJ CJ C . 0 . ? CK CK C . 0 . ? CL1 CL1 C . 0 . ? CL2 CL2 C . 0 . ? CM CM C . 0 . ? OM OM O . 0 . ? NN NN N . 0 . ? ON ON O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? CX CX C . 0 . ? CL3 CL3 C . 0 . ? CO CO C . 0 . ? CP CP C . 0 . ? CQ CQ C . 0 . ? CS CS C . 0 . ? CT CT C . 0 . ? CV CV C . 0 . ? CY1 CY1 C . 0 . ? CY2 CY2 C . 0 . ? NR NR N . 0 . ? OR OR O . 0 . ? OW OW O . 0 . ? SU SU S . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? HA HA H . 0 . ? HAA HAA H . 0 . ? HB3 HB3 H . 0 . ? HB2 HB2 H . 0 . ? HZ1 HZ1 H . 0 . ? HZ2 HZ2 H . 0 . ? HZ HZ H . 0 . ? HJ2 HJ2 H . 0 . ? HJ3 HJ3 H . 0 . ? HL12 HL12 H . 0 . ? HL11 HL11 H . 0 . ? HL13 HL13 H . 0 . ? HL22 HL22 H . 0 . ? HL21 HL21 H . 0 . ? HL23 HL23 H . 0 . ? HM HM H . 0 . ? HN HN H . 0 . ? H4 H4 H . 0 . ? HL3 HL3 H . 0 . ? HO2 HO2 H . 0 . ? HO3 HO3 H . 0 . ? HP2 HP2 H . 0 . ? HP3 HP3 H . 0 . ? HS2 HS2 H . 0 . ? HS3 HS3 H . 0 . ? HT3 HT3 H . 0 . ? HT2 HT2 H . 0 . ? HY2 HY2 H . 0 . ? HR HR H . 0 . ? OXT OXT O . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB O1P P ? ? DOUB ON CM ? ? SING NN CM ? ? SING NN CO ? ? SING CM CL3 ? ? DOUB C O ? ? SING C CA ? ? SING CP CO ? ? SING CP CQ ? ? SING OG P ? ? SING OG CB ? ? SING P O2P ? ? SING P O3P ? ? SING CJ O3P ? ? SING CJ CK ? ? DOUB OR CQ ? ? SING CL3 OM ? ? SING CL3 CK ? ? SING N CA ? ? SING CQ NR ? ? SING CA CB ? ? SING CK CL2 ? ? SING CK CL1 ? ? SING NR CS ? ? SING CS CT ? ? SING CT SU ? ? DOUB CAA CZ2 ? ? SING CAA CZ1 ? ? SING CZ2 CY2 ? ? DOUB CZ1 CY1 ? ? DOUB CY2 CX ? ? SING CY1 CX ? ? SING CY1 OZ ? ? SING CX CV ? ? SING SU CV ? ? DOUB CV OW ? ? SING N H ? ? SING N H1 ? ? SING CA HA ? ? SING CAA HAA ? ? SING CB HB3 ? ? SING CB HB2 ? ? SING CZ1 HZ1 ? ? SING CZ2 HZ2 ? ? SING OZ HZ ? ? SING CJ HJ2 ? ? SING CJ HJ3 ? ? SING CL1 HL12 ? ? SING CL1 HL11 ? ? SING CL1 HL13 ? ? SING CL2 HL22 ? ? SING CL2 HL21 ? ? SING CL2 HL23 ? ? SING OM HM ? ? SING NN HN ? ? SING O2P H4 ? ? SING CL3 HL3 ? ? SING CO HO2 ? ? SING CO HO3 ? ? SING CP HP2 ? ? SING CP HP3 ? ? SING CS HS2 ? ? SING CS HS3 ? ? SING CT HT3 ? ? SING CT HT2 ? ? SING CY2 HY2 ? ? SING NR HR ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity enterobacteria 632 Bacteria . yersinia pestis 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 $entity 'recombinant technology' . Escherichia coli . pET-DUET-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_n15 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.3-0.4 mM '[U-99% 15N]' ACES 50 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'magnesium chloride' 1 mM 'natural abundance' DSS 0.1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_c13_backbone _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.3-0.4 mM '[U-99% 13C; U-99% 15N]' ACES 50 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'magnesium chloride' 1 mM 'natural abundance' DSS 0.1 mM 'natural abundance' ATP 2 mM 'natural abundance' 'sodium salicylate' 2 mM 'natural abundance' 'Adenylation domain YbtE' 20-100 nM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_c13_noesy _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.3-0.4 mM '[U-99% 13C; U-99% 15N]' ACES 50 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'magnesium chloride' 1 mM 'natural abundance' DSS 0.1 mM 'natural abundance' ATP 2 mM 'natural abundance' 'sodium salicylate' 0.5 mM '[U-100% 13C]' 'Adenylation domain YbtE' 20-100 nM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 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' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $n15 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $c13_backbone save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $c13_backbone save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $c13_backbone save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $c13_backbone save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $c13_backbone save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $n15 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $c13_backbone save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $c13_noesy save_ ####################### # Sample conditions # ####################### save_h2o _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_d20 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pD 6.4 . pD pressure 1 . bar temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CA)CO' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $c13_backbone $n15 $c13_noesy stop_ _Sample_conditions_label $h2o _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 14 1 ASP HA H 4.646 . 1 2 14 1 ASP HB2 H 2.746 . 2 3 14 1 ASP HB3 H 2.676 . 2 4 14 1 ASP H H 8.561 . 1 5 14 1 ASP C C 176.262 . 1 6 14 1 ASP CA C 54.291 . 1 7 14 1 ASP CB C 41.082 . 1 8 14 1 ASP N N 122.878 . 1 9 15 2 ASN H H 8.415 . 1 10 15 2 ASN HA H 4.728 . 1 11 15 2 ASN HB2 H 2.874 . 2 12 15 2 ASN HB3 H 2.808 . 2 13 15 2 ASN C C 175.877 . 1 14 15 2 ASN CA C 53.57 . 1 15 15 2 ASN CB C 38.66 . 1 16 15 2 ASN N N 119.829 . 1 17 16 3 ARG H H 8.338 . 1 18 16 3 ARG HA H 4.218 . 1 19 16 3 ARG HB2 H 1.851 . 2 20 16 3 ARG HB3 H 1.851 . 2 21 16 3 ARG HG2 H 1.625 . 2 22 16 3 ARG HG3 H 1.625 . 2 23 16 3 ARG HD2 H 3.202 . 2 24 16 3 ARG HD3 H 3.202 . 2 25 16 3 ARG CA C 57.723 . 1 26 16 3 ARG CB C 30.262 . 1 27 16 3 ARG CG C 26.882 . 1 28 16 3 ARG CD C 43.359 . 1 29 16 3 ARG N N 122.04 . 1 30 17 4 HIS H H 8.39 . 1 31 17 4 HIS HA H 4.575 . 1 32 17 4 HIS HB2 H 3.272 . 2 33 17 4 HIS HB3 H 3.149 . 2 34 17 4 HIS HD2 H 7.026 . 1 35 17 4 HIS CA C 58.376 . 1 36 17 4 HIS CB C 30.352 . 1 37 17 4 HIS CD2 C 119.256 . 1 38 17 4 HIS N N 118.569 . 1 39 18 5 ALA H H 8.427 . 1 40 18 5 ALA HA H 4.188 . 1 41 18 5 ALA HB H 1.581 . 2 42 18 5 ALA C C 179.956 . 1 43 18 5 ALA CA C 54.286 . 1 44 18 5 ALA CB C 18.815 . 1 45 18 5 ALA N N 122.055 . 1 46 19 6 ALA H H 8.397 . 1 47 19 6 ALA HA H 4.276 . 1 48 19 6 ALA HB H 1.571 . 2 49 19 6 ALA CA C 55.05 . 1 50 19 6 ALA CB C 18.336 . 1 51 19 6 ALA N N 122.616 . 1 52 20 7 ASP H H 8.305 . 1 53 20 7 ASP HA H 4.832 . 1 54 20 7 ASP HB2 H 2.923 . 2 55 20 7 ASP HB3 H 2.923 . 2 56 20 7 ASP CA C 56.649 . 1 57 20 7 ASP CB C 40.145 . 1 58 20 7 ASP N N 118.761 . 1 59 21 8 TYR H H 8.662 . 1 60 21 8 TYR HA H 4.055 . 1 61 21 8 TYR HB2 H 3.009 . 2 62 21 8 TYR HB3 H 3.009 . 2 63 21 8 TYR HD1 H 6.672 . 3 64 21 8 TYR HD2 H 6.672 . 3 65 21 8 TYR HE1 H 7.009 . 3 66 21 8 TYR HE2 H 7.009 . 3 67 21 8 TYR C C 176.215 . 1 68 21 8 TYR CA C 61.89 . 1 69 21 8 TYR CB C 38.556 . 1 70 21 8 TYR CD1 C 132.817 . 3 71 21 8 TYR CD2 C 132.817 . 3 72 21 8 TYR CE1 C 117.803 . 3 73 21 8 TYR CE2 C 117.803 . 3 74 21 8 TYR N N 120.921 . 1 75 22 9 GLN H H 8.23 . 1 76 22 9 GLN HA H 3.83 . 1 77 22 9 GLN HB2 H 2.226 . 2 78 22 9 GLN HB3 H 2.226 . 2 79 22 9 GLN HG2 H 2.496 . 2 80 22 9 GLN HG3 H 2.496 . 2 81 22 9 GLN C C 178.263 . 1 82 22 9 GLN CA C 59.121 . 1 83 22 9 GLN CB C 27.518 . 1 84 22 9 GLN CG C 33.242 . 1 85 22 9 GLN N N 117.709 . 1 86 23 10 GLN H H 7.998 . 1 87 23 10 GLN HA H 4.098 . 1 88 23 10 GLN HB2 H 2.446 . 2 89 23 10 GLN HB3 H 2.364 . 2 90 23 10 GLN HG2 H 2.661 . 2 91 23 10 GLN HG3 H 2.661 . 2 92 23 10 GLN C C 177.48 . 1 93 23 10 GLN CA C 59.071 . 1 94 23 10 GLN CB C 28.888 . 1 95 23 10 GLN CG C 34.783 . 1 96 23 10 GLN N N 118.536 . 1 97 24 11 LEU H H 8.015 . 1 98 24 11 LEU HA H 3.439 . 1 99 24 11 LEU HB2 H 1.904 . 2 100 24 11 LEU HB3 H 1.338 . 2 101 24 11 LEU HD1 H 0.977 . 2 102 24 11 LEU HD2 H 0.064 . 2 103 24 11 LEU CA C 58.095 . 1 104 24 11 LEU CB C 41.718 . 1 105 24 11 LEU CD1 C 27.113 . 2 106 24 11 LEU CD2 C 23.616 . 2 107 24 11 LEU N N 121.913 . 1 108 25 12 ARG H H 7.973 . 1 109 25 12 ARG HA H 3.397 . 1 110 25 12 ARG HB2 H 1.579 . 2 111 25 12 ARG HB3 H 1.579 . 2 112 25 12 ARG HG2 H 1.21 . 2 113 25 12 ARG HG3 H 1.21 . 2 114 25 12 ARG HD2 H 3.028 . 2 115 25 12 ARG HD3 H 3.028 . 2 116 25 12 ARG C C 177.48 . 1 117 25 12 ARG CA C 60.24 . 1 118 25 12 ARG CB C 29.861 . 1 119 25 12 ARG CG C 29.942 . 1 120 25 12 ARG CD C 43.643 . 1 121 25 12 ARG N N 116.667 . 1 122 26 13 GLU H H 8.145 . 1 123 26 13 GLU HA H 3.83 . 1 124 26 13 GLU HB2 H 2.008 . 2 125 26 13 GLU HB3 H 2.111 . 2 126 26 13 GLU HG2 H 2.271 . 2 127 26 13 GLU HG3 H 2.459 . 2 128 26 13 GLU CA C 59.525 . 1 129 26 13 GLU CB C 29.41 . 1 130 26 13 GLU CG C 36.652 . 1 131 26 13 GLU N N 115.926 . 1 132 27 14 ARG H H 8.265 . 1 133 27 14 ARG HA H 4.141 . 1 134 27 14 ARG HB2 H 1.979 . 2 135 27 14 ARG HB3 H 1.979 . 2 136 27 14 ARG HG2 H 1.837 . 2 137 27 14 ARG HG3 H 1.647 . 2 138 27 14 ARG HD2 H 2.757 . 2 139 27 14 ARG HD3 H 2.989 . 2 140 27 14 ARG C C 179.27 . 1 141 27 14 ARG CA C 59.03 . 1 142 27 14 ARG CB C 30.091 . 1 143 27 14 ARG CG C 28.063 . 1 144 27 14 ARG CD C 43.037 . 1 145 27 14 ARG N N 118.785 . 1 146 28 15 LEU H H 8.384 . 1 147 28 15 LEU HA H 4.101 . 1 148 28 15 LEU HB2 H 0.952 . 2 149 28 15 LEU HB3 H 1.737 . 2 150 28 15 LEU HG H 1.338 . 1 151 28 15 LEU HD1 H 0.321 . 2 152 28 15 LEU HD2 H 0.446 . 2 153 28 15 LEU C C 178.766 . 1 154 28 15 LEU CA C 58.589 . 1 155 28 15 LEU CB C 42.536 . 1 156 28 15 LEU CG C 26.94 . 1 157 28 15 LEU CD1 C 26.662 . 2 158 28 15 LEU CD2 C 24.212 . 2 159 28 15 LEU N N 122.113 . 1 160 29 16 ILE H H 7.905 . 1 161 29 16 ILE HA H 3.34 . 1 162 29 16 ILE HB H 1.868 . 1 163 29 16 ILE HG2 H 0.758 . 2 164 29 16 ILE HD1 H 0.722 . 2 165 29 16 ILE C C 177.984 . 1 166 29 16 ILE CA C 66.197 . 1 167 29 16 ILE CB C 37.796 . 1 168 29 16 ILE CG1 C 30.628 . 1 169 29 16 ILE CG2 C 17.23 . 1 170 29 16 ILE CD1 C 14.147 . 1 171 29 16 ILE N N 117.57 . 1 172 30 17 GLN H H 7.282 . 1 173 30 17 GLN HA H 4.161 . 1 174 30 17 GLN HB2 H 2.199 . 2 175 30 17 GLN HB3 H 2.199 . 2 176 30 17 GLN HG2 H 2.429 . 2 177 30 17 GLN HG3 H 2.551 . 2 178 30 17 GLN C C 179.376 . 1 179 30 17 GLN CA C 58.432 . 1 180 30 17 GLN CB C 28.722 . 1 181 30 17 GLN CG C 33.619 . 1 182 30 17 GLN N N 116.386 . 1 183 31 18 GLU H H 8.811 . 1 184 31 18 GLU HA H 4.03 . 1 185 31 18 GLU HB2 H 2.117 . 2 186 31 18 GLU HB3 H 2.117 . 2 187 31 18 GLU HG2 H 2.449 . 2 188 31 18 GLU HG3 H 2.231 . 2 189 31 18 GLU C C 178.395 . 1 190 31 18 GLU CA C 59.393 . 1 191 31 18 GLU CB C 30.477 . 1 192 31 18 GLU CG C 36.662 . 1 193 31 18 GLU N N 120.289 . 1 194 32 19 LEU H H 8.104 . 1 195 32 19 LEU HA H 4.382 . 1 196 32 19 LEU HB2 H 1.772 . 2 197 32 19 LEU HB3 H 1.693 . 2 198 32 19 LEU HG H 1.511 . 1 199 32 19 LEU HD1 H 0.688 . 2 200 32 19 LEU HD2 H 0.678 . 2 201 32 19 LEU C C 176.138 . 1 202 32 19 LEU CA C 54.115 . 1 203 32 19 LEU CB C 41.35 . 1 204 32 19 LEU CD1 C 21.576 . 2 205 32 19 LEU CD2 C 26.066 . 2 206 32 19 LEU N N 115.14 . 1 207 33 20 ASN H H 7.79 . 1 208 33 20 ASN HA H 4.451 . 1 209 33 20 ASN HB2 H 2.743 . 2 210 33 20 ASN HB3 H 3.151 . 2 211 33 20 ASN C C 174.288 . 1 212 33 20 ASN CA C 53.952 . 1 213 33 20 ASN CB C 36.926 . 1 214 33 20 ASN N N 116.74 . 1 215 34 21 LEU H H 7.743 . 1 216 34 21 LEU HA H 4.807 . 1 217 34 21 LEU HB2 H 1.425 . 2 218 34 21 LEU HB3 H 1.537 . 2 219 34 21 LEU HD1 H 0.71 . 2 220 34 21 LEU HD2 H 0.803 . 2 221 34 21 LEU C C 176.54 . 1 222 34 21 LEU CA C 53.113 . 1 223 34 21 LEU CB C 44.723 . 1 224 34 21 LEU CG C 26.614 . 1 225 34 21 LEU CD1 C 26.954 . 2 226 34 21 LEU CD2 C 22.477 . 2 227 34 21 LEU N N 117.167 . 1 228 35 22 THR H H 7.991 . 1 229 35 22 THR HA H 4.806 . 1 230 35 22 THR HB H 4.564 . 1 231 35 22 THR HG2 H 1.251 . 2 232 35 22 THR CA C 59.532 . 1 233 35 22 THR CB C 68.634 . 1 234 35 22 THR CG2 C 21.759 . 1 235 35 22 THR N N 110.801 . 1 236 36 23 PRO HA H 4.077 . 1 237 36 23 PRO HB2 H 2.378 . 2 238 36 23 PRO HB3 H 1.935 . 2 239 36 23 PRO HG2 H 2.216 . 2 240 36 23 PRO HG3 H 2.016 . 2 241 36 23 PRO HD2 H 3.875 . 2 242 36 23 PRO HD3 H 3.875 . 2 243 36 23 PRO CA C 65.653 . 1 244 36 23 PRO CB C 31.762 . 1 245 36 23 PRO CG C 27.782 . 1 246 36 23 PRO CD C 50.23 . 1 247 37 24 GLN H H 7.998 . 1 248 37 24 GLN HA H 4.097 . 1 249 37 24 GLN HB2 H 2.043 . 2 250 37 24 GLN HB3 H 2.043 . 2 251 37 24 GLN HG2 H 2.39 . 2 252 37 24 GLN HG3 H 2.483 . 2 253 37 24 GLN CA C 57.896 . 1 254 37 24 GLN CB C 27.971 . 1 255 37 24 GLN CG C 34.244 . 1 256 37 24 GLN N N 112.861 . 1 257 38 25 GLN H H 7.654 . 1 258 38 25 GLN HA H 4.184 . 1 259 38 25 GLN HB2 H 2.153 . 2 260 38 25 GLN HB3 H 2.153 . 2 261 38 25 GLN HG2 H 2.358 . 2 262 38 25 GLN HG3 H 2.358 . 2 263 38 25 GLN C C 175.595 . 1 264 38 25 GLN CA C 56.42 . 1 265 38 25 GLN CB C 31.149 . 1 266 38 25 GLN CG C 34.691 . 1 267 38 25 GLN N N 116.463 . 1 268 39 26 LEU H H 7.268 . 1 269 39 26 LEU HA H 4.379 . 1 270 39 26 LEU HB2 H 1.72 . 2 271 39 26 LEU HB3 H 1.001 . 2 272 39 26 LEU HG H 1.255 . 1 273 39 26 LEU HD1 H 0.634 . 2 274 39 26 LEU HD2 H 0.641 . 2 275 39 26 LEU CA C 53.979 . 1 276 39 26 LEU CB C 41.823 . 1 277 39 26 LEU CG C 26.879 . 1 278 39 26 LEU CD1 C 26.458 . 2 279 39 26 LEU CD2 C 22.995 . 2 280 39 26 LEU N N 120.715 . 1 281 40 27 HIS H H 8.17 . 1 282 40 27 HIS HA H 4.83 . 1 283 40 27 HIS HB2 H 3.263 . 2 284 40 27 HIS HB3 H 3.156 . 2 285 40 27 HIS HE1 H 8.073 . 1 286 40 27 HIS CA C 54.768 . 1 287 40 27 HIS CB C 31.33 . 1 288 40 27 HIS CE1 C 137.492 . 1 289 40 27 HIS N N 124.732 . 1 290 42 29 GLU H H 8.805 . 1 291 42 29 GLU HA H 4.543 . 1 292 42 29 GLU HB2 H 2.248 . 2 293 42 29 GLU HB3 H 1.908 . 2 294 42 29 GLU HG2 H 1.91 . 2 295 42 29 GLU HG3 H 1.91 . 2 296 42 29 GLU CA C 55.317 . 1 297 42 29 GLU CB C 29.196 . 1 298 42 29 GLU CG C 36.047 . 1 299 42 29 GLU N N 113.74 . 1 300 43 30 SER H H 7.472 . 1 301 43 30 SER HA H 4.088 . 1 302 43 30 SER HB2 H 3.724 . 2 303 43 30 SER HB3 H 3.64 . 2 304 43 30 SER CA C 60.206 . 1 305 43 30 SER CB C 62.807 . 1 306 43 30 SER N N 118.02 . 1 307 44 31 ASN H H 8.8 . 1 308 44 31 ASN HA H 4.394 . 1 309 44 31 ASN HB2 H 2.815 . 2 310 44 31 ASN HB3 H 2.716 . 2 311 44 31 ASN C C 176.885 . 1 312 44 31 ASN CA C 54.003 . 1 313 44 31 ASN CB C 38.449 . 1 314 44 31 ASN N N 123.274 . 1 315 45 32 LEU H H 9.382 . 1 316 45 32 LEU HA H 3.745 . 1 317 45 32 LEU HB2 H 1.101 . 2 318 45 32 LEU HB3 H 1.026 . 2 319 45 32 LEU HG H 1.379 . 1 320 45 32 LEU HD1 H 0.4 . 2 321 45 32 LEU HD2 H -0.618 . 2 322 45 32 LEU CA C 57.144 . 1 323 45 32 LEU CB C 42.295 . 1 324 45 32 LEU CG C 26.405 . 1 325 45 32 LEU CD1 C 22.645 . 2 326 45 32 LEU CD2 C 23.71 . 2 327 45 32 LEU N N 128.761 . 1 328 46 33 ILE H H 7.672 . 1 329 46 33 ILE HA H 4.263 . 1 330 46 33 ILE HB H 2.222 . 1 331 46 33 ILE HG12 H 1.397 . 2 332 46 33 ILE HG13 H 1.54 . 2 333 46 33 ILE HG2 H 1.001 . 2 334 46 33 ILE HD1 H 0.856 . 2 335 46 33 ILE C C 180.905 . 1 336 46 33 ILE CA C 63.686 . 1 337 46 33 ILE CB C 36.706 . 1 338 46 33 ILE CG1 C 28.032 . 1 339 46 33 ILE CG2 C 16.843 . 1 340 46 33 ILE CD1 C 12.474 . 1 341 46 33 ILE N N 119.381 . 1 342 47 34 GLN H H 8.157 . 1 343 47 34 GLN HA H 4.003 . 1 344 47 34 GLN HB2 H 2.151 . 2 345 47 34 GLN HB3 H 1.955 . 2 346 47 34 GLN HG2 H 2.393 . 2 347 47 34 GLN HG3 H 2.393 . 2 348 47 34 GLN C C 177.706 . 1 349 47 34 GLN CA C 58.241 . 1 350 47 34 GLN CB C 28.03 . 1 351 47 34 GLN CG C 34.056 . 1 352 47 34 GLN N N 121.8 . 1 353 48 35 ALA H H 7.441 . 1 354 48 35 ALA HA H 4.267 . 1 355 48 35 ALA HB H 1.41 . 2 356 48 35 ALA C C 176.646 . 1 357 48 35 ALA CA C 52.724 . 1 358 48 35 ALA CB C 18.615 . 1 359 48 35 ALA N N 117.705 . 1 360 49 36 GLY H H 7.459 . 1 361 49 36 GLY HA2 H 3.707 . 2 362 49 36 GLY HA3 H 4.567 . 2 363 49 36 GLY C C 174.493 . 1 364 49 36 GLY CA C 44.972 . 1 365 49 36 GLY N N 102.97 . 1 366 50 37 LEU H H 8.543 . 1 367 50 37 LEU HA H 4.251 . 1 368 50 37 LEU HB2 H 1.494 . 2 369 50 37 LEU HB3 H 1.494 . 2 370 50 37 LEU HG H 1.76 . 1 371 50 37 LEU HD1 H 0.862 . 2 372 50 37 LEU HD2 H 0.969 . 2 373 50 37 LEU C C 173.497 . 1 374 50 37 LEU CA C 56.214 . 1 375 50 37 LEU CB C 41.778 . 1 376 50 37 LEU CD1 C 26.723 . 2 377 50 37 LEU CD2 C 26.931 . 2 378 50 37 LEU N N 123.062 . 1 379 51 38 ASP H H 7.377 . 1 380 51 38 ASP HA H 4.872 . 1 381 51 38 ASP HB2 H 2.782 . 2 382 51 38 ASP HB3 H 3.214 . 2 383 51 38 ASP C C 176.23 . 1 384 51 38 ASP CA C 52.208 . 1 385 51 38 ASP CB C 42.248 . 1 386 51 38 ASP N N 123.093 . 1 387 52 39 4HJ C C 176.643 . 1 388 52 39 4HJ CA C 60.898 . 1 389 52 39 4HJ CAA C 139.025 . 1 390 52 39 4HJ CB C 67.836 . 1 391 52 39 4HJ CJ C 73.754 . 1 392 52 39 4HJ CL1 C 23.086 . 2 393 52 39 4HJ CL2 C 21.835 . 2 394 52 39 4HJ CL3 C 77.045 . 1 395 52 39 4HJ CM C 177.338 . 1 396 52 39 4HJ CO C 37.959 . 1 397 52 39 4HJ CP C 37.961 . 1 398 52 39 4HJ CR C 176.710 . 1 399 52 39 4HJ CS C 40.999 . 1 400 52 39 4HJ CT C 31.029 . 1 401 52 39 4HJ CY2 C 131.827 . 1 402 52 39 4HJ CZ1 C 120.156 . 1 403 52 39 4HJ CZ2 C 122.547 . 1 404 52 39 4HJ H H 8.968 . 1 405 52 39 4HJ HA H 4.001 . 1 406 52 39 4HJ HAA H 7.522 . 1 407 52 39 4HJ HB2 H 4.264 . 2 408 52 39 4HJ HB3 H 4.224 . 2 409 52 39 4HJ HJ2 H 3.25 . 2 410 52 39 4HJ HJ3 H 3.662 . 2 411 52 39 4HJ HL1 H 0.814 . 2 412 52 39 4HJ HL2 H 0.768 . 2 413 52 39 4HJ HL3 H 3.911 . 1 414 52 39 4HJ HN H 7.850 . 1 415 52 39 4HJ HO H 3.442 . 1 416 52 39 4HJ HP H 2.447 . 1 417 52 39 4HJ HR H 8.221 . 1 418 52 39 4HJ HS H 3.371 . 1 419 52 39 4HJ HT2 H 3.042 . 2 420 52 39 4HJ HT3 H 2.969 . 2 421 52 39 4HJ HY2 H 7.722 . 1 422 52 39 4HJ HZ1 H 6.898 . 1 423 52 39 4HJ HZ2 H 6.912 . 1 424 52 39 4HJ N N 113.882 . 1 425 52 39 4HJ NN N 119.485 . 1 426 52 39 4HJ NR N 123.070 . 1 427 53 40 ILE H H 7.623 . 1 428 53 40 ILE HA H 3.847 . 1 429 53 40 ILE HB H 2.122 . 1 430 53 40 ILE HG12 H 1.646 . 2 431 53 40 ILE HG13 H 1.245 . 2 432 53 40 ILE HG2 H 0.907 . 2 433 53 40 ILE HD1 H 0.892 . 2 434 53 40 ILE C C 179.524 . 1 435 53 40 ILE CA C 64.365 . 1 436 53 40 ILE CB C 37.098 . 1 437 53 40 ILE CG1 C 28.755 . 1 438 53 40 ILE CG2 C 17.304 . 1 439 53 40 ILE CD1 C 12.426 . 1 440 53 40 ILE N N 123.399 . 1 441 54 41 ARG H H 8.456 . 1 442 54 41 ARG HA H 4.091 . 1 443 54 41 ARG HB2 H 1.974 . 2 444 54 41 ARG HB3 H 1.974 . 2 445 54 41 ARG HG2 H 1.769 . 2 446 54 41 ARG HG3 H 1.769 . 2 447 54 41 ARG HD2 H 3.293 . 2 448 54 41 ARG HD3 H 3.293 . 2 449 54 41 ARG C C 179.604 . 1 450 54 41 ARG CA C 59.59 . 1 451 54 41 ARG CB C 30.619 . 1 452 54 41 ARG CG C 28.829 . 1 453 54 41 ARG CD C 43.09 . 1 454 54 41 ARG N N 121.206 . 1 455 55 42 LEU H H 9.057 . 1 456 55 42 LEU HA H 4.39 . 1 457 55 42 LEU HB2 H 1.857 . 2 458 55 42 LEU HB3 H 1.857 . 2 459 55 42 LEU HG H 1.671 . 1 460 55 42 LEU HD1 H 1.016 . 2 461 55 42 LEU HD2 H 0.993 . 2 462 55 42 LEU CA C 59.006 . 1 463 55 42 LEU CB C 41.668 . 1 464 55 42 LEU CG C 27.968 . 1 465 55 42 LEU CD1 C 25.839 . 2 466 55 42 LEU CD2 C 25.318 . 2 467 55 42 LEU N N 121.118 . 1 468 56 43 MET H H 7.954 . 1 469 56 43 MET HA H 4.282 . 1 470 56 43 MET HB2 H 2.279 . 2 471 56 43 MET HB3 H 2.279 . 2 472 56 43 MET HG2 H 2.681 . 2 473 56 43 MET HG3 H 2.681 . 2 474 56 43 MET HE H 2.101 . 2 475 56 43 MET CA C 58.015 . 1 476 56 43 MET CB C 31.403 . 1 477 56 43 MET CG C 32.408 . 1 478 56 43 MET CE C 17.017 . 1 479 56 43 MET N N 118.071 . 1 480 57 44 ARG H H 7.616 . 1 481 57 44 ARG HA H 4.098 . 1 482 57 44 ARG HB2 H 1.893 . 2 483 57 44 ARG HB3 H 1.801 . 2 484 57 44 ARG HG2 H 1.463 . 2 485 57 44 ARG HG3 H 1.727 . 2 486 57 44 ARG HD2 H 3.022 . 2 487 57 44 ARG HD3 H 3.022 . 2 488 57 44 ARG CA C 59.793 . 1 489 57 44 ARG CB C 29.477 . 1 490 57 44 ARG CG C 27.597 . 1 491 57 44 ARG CD C 43.325 . 1 492 57 44 ARG N N 119.697 . 1 493 58 45 TRP H H 8.228 . 1 494 58 45 TRP HA H 4.469 . 1 495 58 45 TRP HB2 H 3.495 . 2 496 58 45 TRP HB3 H 3.257 . 2 497 58 45 TRP HD1 H 7.19 . 1 498 58 45 TRP HE1 H 11.027 . 1 499 58 45 TRP HZ2 H 6.901 . 1 500 58 45 TRP HH2 H 6.517 . 1 501 58 45 TRP CA C 61.003 . 1 502 58 45 TRP CB C 28.28 . 1 503 58 45 TRP CD1 C 125.879 . 1 504 58 45 TRP CZ2 C 113.928 . 1 505 58 45 TRP CH2 C 123.106 . 1 506 58 45 TRP N N 121.853 . 1 507 58 45 TRP NE1 N 131.116 . 1 508 59 46 LEU H H 8.654 . 1 509 59 46 LEU HA H 4.263 . 1 510 59 46 LEU HB2 H 1.494 . 2 511 59 46 LEU HB3 H 2.334 . 2 512 59 46 LEU HD1 H 0.779 . 2 513 59 46 LEU HD2 H 0.962 . 2 514 59 46 LEU CA C 58.987 . 1 515 59 46 LEU CB C 40.871 . 1 516 59 46 LEU CD1 C 23.488 . 2 517 59 46 LEU CD2 C 26.06 . 2 518 59 46 LEU N N 121.724 . 1 519 60 47 HIS H H 7.916 . 1 520 60 47 HIS HA H 4.377 . 1 521 60 47 HIS HB2 H 3.281 . 2 522 60 47 HIS HB3 H 3.281 . 2 523 60 47 HIS HD2 H 7.132 . 1 524 60 47 HIS CA C 59.804 . 1 525 60 47 HIS CB C 29.929 . 1 526 60 47 HIS CD2 C 119.415 . 1 527 60 47 HIS N N 117.03 . 1 528 61 48 TRP H H 8.12 . 1 529 61 48 TRP HA H 4.013 . 1 530 61 48 TRP HB2 H 3.745 . 2 531 61 48 TRP HB3 H 3.021 . 2 532 61 48 TRP HD1 H 7.109 . 1 533 61 48 TRP HE1 H 9.936 . 1 534 61 48 TRP HE3 H 6.657 . 1 535 61 48 TRP HZ2 H 7.344 . 1 536 61 48 TRP HZ3 H 6.391 . 1 537 61 48 TRP HH2 H 7.089 . 1 538 61 48 TRP CA C 62.607 . 1 539 61 48 TRP CB C 28.767 . 1 540 61 48 TRP CD1 C 126.497 . 1 541 61 48 TRP CE3 C 120.176 . 1 542 61 48 TRP CZ2 C 113.351 . 1 543 61 48 TRP CZ3 C 121.919 . 1 544 61 48 TRP CH2 C 123.788 . 1 545 61 48 TRP N N 123.142 . 1 546 61 48 TRP NE1 N 128.434 . 1 547 62 49 PHE H H 9.446 . 1 548 62 49 PHE HA H 4.195 . 1 549 62 49 PHE HB2 H 3.287 . 2 550 62 49 PHE HB3 H 3.382 . 2 551 62 49 PHE HD1 H 7.203 . 3 552 62 49 PHE HD2 H 7.203 . 3 553 62 49 PHE HE1 H 6.89 . 3 554 62 49 PHE HE2 H 6.89 . 3 555 62 49 PHE HZ H 7.047 . 1 556 62 49 PHE CA C 63.686 . 1 557 62 49 PHE CB C 38.673 . 1 558 62 49 PHE CD1 C 131.514 . 3 559 62 49 PHE CD2 C 131.514 . 3 560 62 49 PHE CE1 C 131.579 . 3 561 62 49 PHE CE2 C 131.579 . 3 562 62 49 PHE CZ C 129.859 . 1 563 62 49 PHE N N 120.033 . 1 564 63 50 ARG H H 8.681 . 1 565 63 50 ARG HA H 4.254 . 1 566 63 50 ARG HB2 H 1.988 . 2 567 63 50 ARG HB3 H 1.988 . 2 568 63 50 ARG HG2 H 1.842 . 2 569 63 50 ARG HG3 H 1.842 . 2 570 63 50 ARG HD2 H 3.306 . 2 571 63 50 ARG HD3 H 3.306 . 2 572 63 50 ARG C C 181.343 . 1 573 63 50 ARG CA C 59.341 . 1 574 63 50 ARG CB C 29.657 . 1 575 63 50 ARG CG C 27.997 . 1 576 63 50 ARG CD C 43.31 . 1 577 63 50 ARG N N 118.582 . 1 578 64 51 LYS H H 8.676 . 1 579 64 51 LYS HA H 4.029 . 1 580 64 51 LYS HB2 H 1.737 . 2 581 64 51 LYS HB3 H 1.837 . 2 582 64 51 LYS HG2 H 1.353 . 2 583 64 51 LYS HG3 H 1.353 . 2 584 64 51 LYS HD2 H 1.575 . 2 585 64 51 LYS HD3 H 1.575 . 2 586 64 51 LYS HE2 H 2.878 . 2 587 64 51 LYS HE3 H 2.878 . 2 588 64 51 LYS C C 177.573 . 1 589 64 51 LYS CA C 58.695 . 1 590 64 51 LYS CB C 31.428 . 1 591 64 51 LYS CG C 24.534 . 1 592 64 51 LYS CD C 28.956 . 1 593 64 51 LYS CE C 41.948 . 1 594 64 51 LYS N N 122.757 . 1 595 65 52 ASN H H 7.234 . 1 596 65 52 ASN HA H 4.538 . 1 597 65 52 ASN HB2 H 2.725 . 2 598 65 52 ASN HB3 H 2.144 . 2 599 65 52 ASN C C 173.44 . 1 600 65 52 ASN CA C 53.719 . 1 601 65 52 ASN CB C 39 . 1 602 65 52 ASN N N 115.716 . 1 603 66 53 GLY H H 7.596 . 1 604 66 53 GLY HA2 H 4.001 . 2 605 66 53 GLY HA3 H 3.586 . 2 606 66 53 GLY CA C 45.537 . 1 607 66 53 GLY N N 105.195 . 1 608 67 54 TYR H H 8.237 . 1 609 67 54 TYR HA H 4.554 . 1 610 67 54 TYR HB2 H 3.004 . 2 611 67 54 TYR HB3 H 2.603 . 2 612 67 54 TYR HD1 H 7.296 . 3 613 67 54 TYR HD2 H 7.296 . 3 614 67 54 TYR HE1 H 6.888 . 3 615 67 54 TYR HE2 H 6.888 . 3 616 67 54 TYR CA C 57.807 . 1 617 67 54 TYR CB C 38.5 . 1 618 67 54 TYR CD1 C 133.288 . 2 619 67 54 TYR CD2 C 133.288 . 2 620 67 54 TYR CE1 C 118.149 . 3 621 67 54 TYR CE2 C 118.149 . 3 622 67 54 TYR N N 119.719 . 1 623 68 55 ARG H H 8.53 . 1 624 68 55 ARG HA H 4.389 . 1 625 68 55 ARG HB2 H 1.875 . 2 626 68 55 ARG HB3 H 1.635 . 2 627 68 55 ARG HG2 H 1.715 . 2 628 68 55 ARG HG3 H 1.534 . 2 629 68 55 ARG HD2 H 3.197 . 2 630 68 55 ARG HD3 H 3.197 . 2 631 68 55 ARG C C 174.559 . 1 632 68 55 ARG CA C 55.676 . 1 633 68 55 ARG CB C 28.482 . 1 634 68 55 ARG CG C 27.198 . 1 635 68 55 ARG CD C 43.064 . 1 636 68 55 ARG N N 125.606 . 1 637 69 56 LEU H H 7.407 . 1 638 69 56 LEU HA H 4.713 . 1 639 69 56 LEU HB2 H 1.418 . 2 640 69 56 LEU HB3 H 1.275 . 2 641 69 56 LEU HG H 1.257 . 1 642 69 56 LEU HD1 H 0.321 . 2 643 69 56 LEU HD2 H 0.103 . 2 644 69 56 LEU C C 175.706 . 1 645 69 56 LEU CA C 53.341 . 1 646 69 56 LEU CB C 44.311 . 1 647 69 56 LEU CD1 C 25.174 . 2 648 69 56 LEU CD2 C 24.687 . 2 649 69 56 LEU N N 122.142 . 1 650 70 57 THR H H 8.152 . 1 651 70 57 THR HA H 4.722 . 1 652 70 57 THR HB H 4.578 . 1 653 70 57 THR HG2 H 1.15 . 2 654 70 57 THR CA C 59.424 . 1 655 70 57 THR CB C 72.076 . 1 656 70 57 THR CG2 C 21.553 . 1 657 70 57 THR N N 109.735 . 1 658 71 58 LEU H H 8.82 . 1 659 71 58 LEU HA H 3.876 . 1 660 71 58 LEU HB2 H 1.883 . 2 661 71 58 LEU HB3 H 1.678 . 2 662 71 58 LEU HD1 H 0.966 . 2 663 71 58 LEU HD2 H 0.995 . 2 664 71 58 LEU C C 178.622 . 1 665 71 58 LEU CA C 58.343 . 1 666 71 58 LEU CB C 41.866 . 1 667 71 58 LEU CG C 25.258 . 1 668 71 58 LEU CD1 C 25.696 . 2 669 71 58 LEU CD2 C 24.332 . 2 670 71 58 LEU N N 122.488 . 1 671 72 59 ARG H H 8.268 . 1 672 72 59 ARG HA H 3.779 . 1 673 72 59 ARG HB2 H 1.843 . 2 674 72 59 ARG HB3 H 1.727 . 2 675 72 59 ARG HG2 H 1.649 . 2 676 72 59 ARG HG3 H 1.649 . 2 677 72 59 ARG HD2 H 3.162 . 2 678 72 59 ARG HD3 H 3.162 . 2 679 72 59 ARG C C 178.98 . 1 680 72 59 ARG CA C 59.258 . 1 681 72 59 ARG CB C 29.615 . 1 682 72 59 ARG CG C 26.998 . 1 683 72 59 ARG CD C 43.125 . 1 684 72 59 ARG N N 115.907 . 1 685 73 60 GLU H H 7.438 . 1 686 73 60 GLU HA H 3.929 . 1 687 73 60 GLU HB2 H 1.875 . 2 688 73 60 GLU HB3 H 2.229 . 2 689 73 60 GLU HG2 H 2.224 . 2 690 73 60 GLU HG3 H 2.224 . 2 691 73 60 GLU CA C 59.103 . 1 692 73 60 GLU CB C 29.75 . 1 693 73 60 GLU CG C 37.646 . 1 694 73 60 GLU N N 117.413 . 1 695 74 61 LEU H H 7.358 . 1 696 74 61 LEU HA H 3.906 . 1 697 74 61 LEU HB2 H 1.365 . 2 698 74 61 LEU HB3 H 1.208 . 2 699 74 61 LEU HG H 1.358 . 1 700 74 61 LEU HD1 H -0.8 . 2 701 74 61 LEU HD2 H 0.374 . 2 702 74 61 LEU C C 179.405 . 1 703 74 61 LEU CA C 57.395 . 1 704 74 61 LEU CB C 41.861 . 1 705 74 61 LEU CG C 25.656 . 1 706 74 61 LEU CD1 C 19.857 . 2 707 74 61 LEU CD2 C 25.502 . 2 708 74 61 LEU N N 117.442 . 1 709 75 62 TYR H H 8.088 . 1 710 75 62 TYR HA H 4.036 . 1 711 75 62 TYR HB2 H 2.957 . 2 712 75 62 TYR HB3 H 2.825 . 2 713 75 62 TYR HD1 H 6.845 . 3 714 75 62 TYR HD2 H 6.845 . 3 715 75 62 TYR HE1 H 6.523 . 3 716 75 62 TYR HE2 H 6.523 . 3 717 75 62 TYR C C 176.882 . 1 718 75 62 TYR CA C 60.229 . 1 719 75 62 TYR CB C 39.484 . 1 720 75 62 TYR CD1 C 132.673 . 3 721 75 62 TYR CD2 C 132.673 . 3 722 75 62 TYR CE1 C 118.099 . 3 723 75 62 TYR CE2 C 118.099 . 3 724 75 62 TYR N N 115.237 . 1 725 76 63 ALA H H 7.793 . 1 726 76 63 ALA HA H 3.948 . 1 727 76 63 ALA HB H 1.462 . 2 728 76 63 ALA C C 178.17 . 1 729 76 63 ALA CA C 54.27 . 1 730 76 63 ALA CB C 18.494 . 1 731 76 63 ALA N N 118.861 . 1 732 77 64 ALA H H 6.639 . 1 733 77 64 ALA HB H 1.306 . 2 734 77 64 ALA C C 173.807 . 1 735 77 64 ALA CA C 49.652 . 1 736 77 64 ALA CB C 19.173 . 1 737 77 64 ALA N N 116.989 . 1 738 78 65 PRO HA H 5.017 . 1 739 78 65 PRO HB2 H 2.07 . 2 740 78 65 PRO HB3 H 1.912 . 2 741 78 65 PRO HD2 H 3.523 . 2 742 78 65 PRO HD3 H 3.523 . 2 743 78 65 PRO CA C 61.518 . 1 744 78 65 PRO CB C 28.374 . 1 745 78 65 PRO CD C 48.115 . 1 746 79 66 THR H H 7.665 . 1 747 79 66 THR HA H 4.384 . 1 748 79 66 THR HB H 4.497 . 1 749 79 66 THR HG2 H 0.845 . 2 750 79 66 THR C C 172.978 . 1 751 79 66 THR CA C 58.065 . 1 752 79 66 THR CB C 72.268 . 1 753 79 66 THR CG2 C 21.105 . 1 754 79 66 THR N N 111.926 . 1 755 80 67 LEU H H 9.616 . 1 756 80 67 LEU HA H 3.742 . 1 757 80 67 LEU HB2 H 1.918 . 2 758 80 67 LEU HB3 H 1.611 . 2 759 80 67 LEU HG H 1.607 . 1 760 80 67 LEU HD1 H 0.64 . 2 761 80 67 LEU HD2 H 0.581 . 2 762 80 67 LEU CA C 58.162 . 1 763 80 67 LEU CB C 41.569 . 1 764 80 67 LEU CG C 26.913 . 1 765 80 67 LEU CD1 C 24.948 . 2 766 80 67 LEU CD2 C 23.885 . 2 767 80 67 LEU N N 123.225 . 1 768 81 68 ALA H H 8.82 . 1 769 81 68 ALA HA H 4.145 . 1 770 81 68 ALA HB H 1.301 . 2 771 81 68 ALA C C 181.058 . 1 772 81 68 ALA CA C 54.95 . 1 773 81 68 ALA CB C 18.381 . 1 774 81 68 ALA N N 119.691 . 1 775 82 69 ALA H H 8.251 . 1 776 82 69 ALA HA H 4.22 . 1 777 82 69 ALA HB H 1.66 . 2 778 82 69 ALA C C 181.84 . 1 779 82 69 ALA CA C 54.843 . 1 780 82 69 ALA CB C 19.041 . 1 781 82 69 ALA N N 122.226 . 1 782 83 70 TRP H H 9.365 . 1 783 83 70 TRP HA H 4.535 . 1 784 83 70 TRP HB2 H 3.129 . 2 785 83 70 TRP HB3 H 3.33 . 2 786 83 70 TRP HD1 H 7.282 . 1 787 83 70 TRP HE1 H 10.062 . 1 788 83 70 TRP HE3 H 7.276 . 1 789 83 70 TRP HZ2 H 6.812 . 1 790 83 70 TRP HZ3 H 5.99 . 1 791 83 70 TRP HH2 H 6.55 . 1 792 83 70 TRP C C 178.554 . 1 793 83 70 TRP CA C 59.569 . 1 794 83 70 TRP CB C 28.215 . 1 795 83 70 TRP CD1 C 124.599 . 1 796 83 70 TRP CE3 C 120.21 . 1 797 83 70 TRP CZ2 C 112.159 . 1 798 83 70 TRP CZ3 C 119.584 . 1 799 83 70 TRP CH2 C 123.184 . 1 800 83 70 TRP N N 123.378 . 1 801 83 70 TRP NE1 N 128.06 . 1 802 84 71 ASN H H 9.144 . 1 803 84 71 ASN HA H 4.617 . 1 804 84 71 ASN HB2 H 2.841 . 2 805 84 71 ASN HB3 H 2.959 . 2 806 84 71 ASN C C 177.349 . 1 807 84 71 ASN CA C 57.11 . 1 808 84 71 ASN CB C 39.23 . 1 809 84 71 ASN N N 118.259 . 1 810 85 72 GLN H H 7.498 . 1 811 85 72 GLN HA H 4.005 . 1 812 85 72 GLN HB2 H 2.244 . 2 813 85 72 GLN HB3 H 2.501 . 2 814 85 72 GLN HG2 H 2.52 . 2 815 85 72 GLN HG3 H 2.52 . 2 816 85 72 GLN C C 179.442 . 1 817 85 72 GLN CA C 58.775 . 1 818 85 72 GLN CB C 27.824 . 1 819 85 72 GLN N N 116.239 . 1 820 86 73 LEU H H 8.166 . 1 821 86 73 LEU HA H 4.04 . 1 822 86 73 LEU HB2 H 1.947 . 2 823 86 73 LEU HB3 H 1.212 . 2 824 86 73 LEU HG H 1.763 . 1 825 86 73 LEU HD1 H 0.687 . 2 826 86 73 LEU HD2 H 0.739 . 2 827 86 73 LEU C C 179.299 . 1 828 86 73 LEU CA C 57.983 . 1 829 86 73 LEU CB C 41.896 . 1 830 86 73 LEU CG C 26.57 . 1 831 86 73 LEU CD1 C 25.733 . 2 832 86 73 LEU CD2 C 23.043 . 2 833 86 73 LEU N N 121.605 . 1 834 87 74 MET H H 8.212 . 1 835 87 74 MET HA H 3.75 . 1 836 87 74 MET HB2 H 2.149 . 2 837 87 74 MET HB3 H 2.443 . 2 838 87 74 MET HG2 H 2.647 . 2 839 87 74 MET HG3 H 1.356 . 2 840 87 74 MET HE H 2.048 . 2 841 87 74 MET C C 177.891 . 1 842 87 74 MET CA C 59.509 . 1 843 87 74 MET CB C 34.881 . 1 844 87 74 MET CG C 32.651 . 1 845 87 74 MET CE C 16.986 . 1 846 87 74 MET N N 117.886 . 1 847 88 75 LEU H H 7.893 . 1 848 88 75 LEU HA H 4.059 . 1 849 88 75 LEU HB2 H 1.775 . 2 850 88 75 LEU HB3 H 1.475 . 2 851 88 75 LEU HG H 1.599 . 1 852 88 75 LEU HD1 H 0.72 . 2 853 88 75 LEU HD2 H 0.59 . 2 854 88 75 LEU C C 179.033 . 1 855 88 75 LEU CA C 57.182 . 1 856 88 75 LEU CB C 42.4 . 1 857 88 75 LEU CD1 C 25.343 . 2 858 88 75 LEU CD2 C 22.627 . 2 859 88 75 LEU N N 117.541 . 1 860 89 76 SER H H 7.951 . 1 861 89 76 SER HA H 4.467 . 1 862 89 76 SER HB2 H 4.036 . 2 863 89 76 SER HB3 H 4.036 . 2 864 89 76 SER C C 174.88 . 1 865 89 76 SER CA C 59.957 . 1 866 89 76 SER CB C 63.956 . 1 867 89 76 SER N N 113.194 . 1 868 90 77 ARG H H 7.913 . 1 869 90 77 ARG HA H 4.705 . 1 870 90 77 ARG HB2 H 2.072 . 2 871 90 77 ARG HB3 H 1.839 . 2 872 90 77 ARG HG2 H 1.724 . 2 873 90 77 ARG HG3 H 1.648 . 2 874 90 77 ARG HD2 H 3.17 . 2 875 90 77 ARG HD3 H 3.17 . 2 876 90 77 ARG C C 175.626 . 1 877 90 77 ARG CA C 53.937 . 1 878 90 77 ARG CB C 29.589 . 1 879 90 77 ARG CG C 26.798 . 1 880 90 77 ARG CD C 42.207 . 1 881 90 77 ARG N N 121.967 . 1 882 91 78 SER H H 7.731 . 1 883 91 78 SER C C 173.346 . 1 884 91 78 SER CA C 57.077 . 1 885 91 78 SER CB C 63.455 . 1 886 91 78 SER N N 117.139 . 1 887 92 79 PRO HA H 4.423 . 1 888 92 79 PRO HB2 H 2.149 . 2 889 92 79 PRO HB3 H 1.873 . 2 890 92 79 PRO HG2 H 1.869 . 2 891 92 79 PRO HG3 H 1.79 . 2 892 92 79 PRO HD2 H 3.386 . 2 893 92 79 PRO HD3 H 3.595 . 2 894 92 79 PRO CA C 63.392 . 1 895 92 79 PRO CB C 31.895 . 1 896 92 79 PRO CG C 27.278 . 1 897 92 79 PRO CD C 50.806 . 1 898 93 80 GLU H H 8.056 . 1 899 93 80 GLU HB2 H 2.225 . 2 900 93 80 GLU HB3 H 2.039 . 2 901 93 80 GLU HG2 H 2.026 . 2 902 93 80 GLU HG3 H 1.877 . 2 903 93 80 GLU C C 176.315 . 1 904 93 80 GLU CA C 56.856 . 1 905 93 80 GLU CB C 31.192 . 1 906 93 80 GLU CG C 36.519 . 1 907 93 80 GLU N N 126.242 . 1 stop_ save_