data_25786 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of holo ArCP from yersiniabactin synthetase ; _BMRB_accession_number 25786 _BMRB_flat_file_name bmr25786.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" 484 "13C chemical shifts" 371 "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 25787 'salicylate-loaded 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 'holo 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 9942.206 _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 4HH 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_4HH _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common ; O-[(S)-hydroxy{[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl]oxy}phosphoryl]-L-serine ; _BMRB_code 4HH _PDB_code 4HH _Standard_residue_derivative . _Molecular_mass 445.426 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O O O . 0 . ? C C C . 0 . ? CA CA C . 0 . ? N N N . 0 . ? CB CB C . 0 . ? OG OG O . 0 . ? CJ CJ C . 0 . ? CK CK C . 0 . ? CL1 CL1 C . 0 . ? CL2 CL2 C . 0 . ? CL3 CL3 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 . ? CO CO C . 0 . ? CP CP C . 0 . ? CQ CQ C . 0 . ? CS CS C . 0 . ? CT CT C . 0 . ? NR NR N . 0 . ? OR OR O . 0 . ? SU SU S . 0 . ? HA HA H . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HB3 HB3 H . 0 . ? HB2 HB2 H . 0 . ? HJ3 HJ3 H . 0 . ? HJ2 HJ2 H . 0 . ? HL13 HL13 H . 0 . ? HL12 HL12 H . 0 . ? HL11 HL11 H . 0 . ? HL21 HL21 H . 0 . ? HL23 HL23 H . 0 . ? HL22 HL22 H . 0 . ? HL3 HL3 H . 0 . ? HM HM H . 0 . ? HN HN H . 0 . ? H4 H4 H . 0 . ? HO2 HO2 H . 0 . ? HO3 HO3 H . 0 . ? HP3 HP3 H . 0 . ? HP2 HP2 H . 0 . ? HS2 HS2 H . 0 . ? HS3 HS3 H . 0 . ? HT3 HT3 H . 0 . ? HT2 HT2 H . 0 . ? HR HR H . 0 . ? HU HU 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 SING SU CT ? ? SING CB CA ? ? SING CB OG ? ? SING CL1 CK ? ? SING CT CS ? ? SING CA N ? ? SING CA C ? ? DOUB O2P P ? ? DOUB O C ? ? SING CS NR ? ? SING O3P P ? ? SING O3P CJ ? ? SING OG P ? ? SING P O1P ? ? SING CK CL2 ? ? SING CK CJ ? ? SING CK CM ? ? SING CP CQ ? ? SING CP CO ? ? SING NN CL3 ? ? SING NN CO ? ? SING NR CQ ? ? SING CL3 CM ? ? DOUB CL3 ON ? ? DOUB CQ OR ? ? SING CM OM ? ? SING CA HA ? ? SING N H ? ? SING N H2 ? ? SING CB HB3 ? ? SING CB HB2 ? ? SING CJ HJ3 ? ? SING CJ HJ2 ? ? SING CL1 HL13 ? ? SING CL1 HL12 ? ? SING CL1 HL11 ? ? SING CL2 HL21 ? ? SING CL2 HL23 ? ? SING CL2 HL22 ? ? SING CM HL3 ? ? SING OM HM ? ? SING NN HN ? ? SING O1P H4 ? ? SING CO HO2 ? ? SING CO HO3 ? ? SING CP HP3 ? ? SING CP HP2 ? ? SING CS HS2 ? ? SING CS HS3 ? ? SING CT HT3 ? ? SING CT HT2 ? ? SING NR HR ? ? SING SU HU ? ? 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 0.3-0.5 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 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.3-0.5 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' 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_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_ 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_ ######################### # 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 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $c13 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $c13 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $c13 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $c13 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 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $c13 save_ ####################### # Sample conditions # ####################### save_h2o _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.80 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_d2o _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pD 6.40 . pD pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D H(CCO)NH' '3D HNCACB' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $c13 $n15 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 4.645 . 1 2 14 1 ASP HB2 H 2.749 . 2 3 14 1 ASP HB3 H 2.68 . 2 4 14 1 ASP H H 8.569 . 1 5 14 1 ASP C C 176.031 . 1 6 14 1 ASP CA C 54.25 . 1 7 14 1 ASP CB C 41.083 . 1 8 14 1 ASP N N 122.9 . 1 9 15 2 ASN H H 8.425 . 1 10 15 2 ASN HA H 4.719 . 1 11 15 2 ASN HB2 H 2.88 . 2 12 15 2 ASN HB3 H 2.82 . 2 13 15 2 ASN C C 175.735 . 1 14 15 2 ASN CA C 53.556 . 1 15 15 2 ASN CB C 38.731 . 1 16 15 2 ASN N N 119.857 . 1 17 16 3 ARG H H 8.347 . 1 18 16 3 ARG HA H 4.211 . 1 19 16 3 ARG HB2 H 1.849 . 2 20 16 3 ARG HB3 H 1.849 . 2 21 16 3 ARG HG2 H 1.628 . 2 22 16 3 ARG HG3 H 1.628 . 2 23 16 3 ARG HD2 H 3.206 . 2 24 16 3 ARG HD3 H 3.206 . 2 25 16 3 ARG C C 176.669 . 1 26 16 3 ARG CA C 57.735 . 1 27 16 3 ARG CB C 30.224 . 1 28 16 3 ARG CG C 26.684 . 1 29 16 3 ARG CD C 43.039 . 1 30 16 3 ARG N N 122.03 . 1 31 17 4 HIS H H 8.395 . 1 32 17 4 HIS HA H 4.563 . 1 33 17 4 HIS HB2 H 3.261 . 2 34 17 4 HIS HB3 H 3.147 . 2 35 17 4 HIS HD2 H 6.998 . 1 36 17 4 HIS C C 176.284 . 1 37 17 4 HIS CA C 58.394 . 1 38 17 4 HIS CB C 30.362 . 1 39 17 4 HIS CD2 C 118.396 . 1 40 17 4 HIS N N 118.59 . 1 41 18 5 ALA H H 8.436 . 1 42 18 5 ALA HA H 4.182 . 1 43 18 5 ALA HB H 1.581 . 2 44 18 5 ALA C C 180.003 . 1 45 18 5 ALA CA C 54.294 . 1 46 18 5 ALA CB C 18.849 . 1 47 18 5 ALA N N 122.047 . 1 48 19 6 ALA H H 8.402 . 1 49 19 6 ALA HA H 4.275 . 1 50 19 6 ALA HB H 1.571 . 2 51 19 6 ALA C C 180.295 . 1 52 19 6 ALA CA C 55.04 . 1 53 19 6 ALA CB C 18.267 . 1 54 19 6 ALA N N 122.607 . 1 55 20 7 ASP H H 8.317 . 1 56 20 7 ASP HA H 4.837 . 1 57 20 7 ASP HB2 H 2.925 . 2 58 20 7 ASP HB3 H 2.925 . 2 59 20 7 ASP C C 177.313 . 1 60 20 7 ASP CA C 56.725 . 1 61 20 7 ASP CB C 40.189 . 1 62 20 7 ASP N N 118.796 . 1 63 21 8 TYR H H 8.679 . 1 64 21 8 TYR HA H 4.058 . 1 65 21 8 TYR HB2 H 3.059 . 2 66 21 8 TYR HB3 H 3.003 . 2 67 21 8 TYR HD1 H 7.006 . 3 68 21 8 TYR HD2 H 7.006 . 3 69 21 8 TYR HE1 H 6.67 . 3 70 21 8 TYR HE2 H 6.67 . 3 71 21 8 TYR C C 176.282 . 1 72 21 8 TYR CA C 61.892 . 1 73 21 8 TYR CB C 38.655 . 1 74 21 8 TYR CD1 C 133.064 . 3 75 21 8 TYR CD2 C 133.064 . 3 76 21 8 TYR CE1 C 118.183 . 3 77 21 8 TYR CE2 C 118.183 . 3 78 21 8 TYR N N 120.958 . 1 79 22 9 GLN H H 8.236 . 1 80 22 9 GLN HA H 3.826 . 1 81 22 9 GLN HB2 H 2.227 . 2 82 22 9 GLN HB3 H 2.227 . 2 83 22 9 GLN HG2 H 2.494 . 2 84 22 9 GLN HG3 H 2.494 . 2 85 22 9 GLN C C 178.197 . 1 86 22 9 GLN CA C 59.11 . 1 87 22 9 GLN CB C 27.43 . 1 88 22 9 GLN CG C 33.273 . 1 89 22 9 GLN N N 117.715 . 1 90 23 10 GLN H H 8.003 . 1 91 23 10 GLN HA H 4.1 . 1 92 23 10 GLN HB2 H 2.372 . 2 93 23 10 GLN HB3 H 2.454 . 2 94 23 10 GLN HG2 H 2.67 . 2 95 23 10 GLN HG3 H 2.67 . 2 96 23 10 GLN C C 177.521 . 1 97 23 10 GLN CA C 58.915 . 1 98 23 10 GLN CB C 29.032 . 1 99 23 10 GLN CG C 34.938 . 1 100 23 10 GLN N N 118.526 . 1 101 24 11 LEU H H 8.031 . 1 102 24 11 LEU HA H 3.444 . 1 103 24 11 LEU HB2 H 1.908 . 2 104 24 11 LEU HB3 H 1.335 . 2 105 24 11 LEU HD1 H 0.975 . 2 106 24 11 LEU HD2 H 0.059 . 2 107 24 11 LEU C C 176.882 . 1 108 24 11 LEU CA C 58.115 . 1 109 24 11 LEU CB C 41.704 . 1 110 24 11 LEU CD1 C 26.981 . 2 111 24 11 LEU CD2 C 23.617 . 2 112 24 11 LEU N N 121.914 . 1 113 25 12 ARG H H 7.981 . 1 114 25 12 ARG HA H 3.395 . 1 115 25 12 ARG HB2 H 1.577 . 2 116 25 12 ARG HB3 H 1.293 . 2 117 25 12 ARG HG2 H 1.211 . 2 118 25 12 ARG HG3 H 1.211 . 2 119 25 12 ARG HD2 H 3.025 . 2 120 25 12 ARG HD3 H 3.025 . 2 121 25 12 ARG C C 177.469 . 1 122 25 12 ARG CA C 60.246 . 1 123 25 12 ARG CB C 29.925 . 1 124 25 12 ARG CG C 27.902 . 1 125 25 12 ARG CD C 43.155 . 1 126 25 12 ARG N N 116.645 . 1 127 26 13 GLU H H 8.16 . 1 128 26 13 GLU HA H 3.832 . 1 129 26 13 GLU HB2 H 2.002 . 2 130 26 13 GLU HB3 H 2.104 . 2 131 26 13 GLU HG2 H 2.449 . 2 132 26 13 GLU HG3 H 2.264 . 2 133 26 13 GLU C C 179.682 . 1 134 26 13 GLU CA C 59.517 . 1 135 26 13 GLU CB C 29.439 . 1 136 26 13 GLU CG C 36.563 . 1 137 26 13 GLU N N 115.943 . 1 138 27 14 ARG H H 8.283 . 1 139 27 14 ARG HA H 4.144 . 1 140 27 14 ARG HB2 H 1.996 . 2 141 27 14 ARG HB3 H 1.996 . 2 142 27 14 ARG HG2 H 1.649 . 2 143 27 14 ARG HG3 H 1.847 . 2 144 27 14 ARG HD2 H 3.001 . 2 145 27 14 ARG HD3 H 2.782 . 2 146 27 14 ARG C C 179.241 . 1 147 27 14 ARG CA C 58.855 . 1 148 27 14 ARG CB C 29.996 . 1 149 27 14 ARG CG C 27.803 . 1 150 27 14 ARG CD C 42.978 . 1 151 27 14 ARG N N 118.766 . 1 152 28 15 LEU H H 8.389 . 1 153 28 15 LEU HA H 4.106 . 1 154 28 15 LEU HB2 H 0.932 . 2 155 28 15 LEU HB3 H 1.74 . 2 156 28 15 LEU HG H 1.325 . 1 157 28 15 LEU HD1 H 0.312 . 2 158 28 15 LEU HD2 H 0.438 . 2 159 28 15 LEU C C 178.766 . 1 160 28 15 LEU CA C 58.558 . 1 161 28 15 LEU CB C 42.514 . 1 162 28 15 LEU CG C 26.881 . 1 163 28 15 LEU CD1 C 26.726 . 2 164 28 15 LEU CD2 C 24.237 . 2 165 28 15 LEU N N 122.077 . 1 166 29 16 ILE H H 7.914 . 1 167 29 16 ILE HA H 3.339 . 1 168 29 16 ILE HB H 1.872 . 1 169 29 16 ILE HG12 H 1.717 . 2 170 29 16 ILE HG13 H 1.717 . 2 171 29 16 ILE HG2 H 0.76 . 2 172 29 16 ILE HD1 H 0.724 . 2 173 29 16 ILE C C 177.927 . 1 174 29 16 ILE CA C 66.203 . 1 175 29 16 ILE CB C 37.823 . 1 176 29 16 ILE CG1 C 30.527 . 1 177 29 16 ILE CG2 C 17.235 . 1 178 29 16 ILE CD1 C 14.135 . 1 179 29 16 ILE N N 117.586 . 1 180 30 17 GLN H H 7.287 . 1 181 30 17 GLN HA H 4.157 . 1 182 30 17 GLN HB2 H 2.192 . 2 183 30 17 GLN HB3 H 2.192 . 2 184 30 17 GLN HG2 H 2.418 . 2 185 30 17 GLN HG3 H 2.551 . 2 186 30 17 GLN C C 179.4 . 1 187 30 17 GLN CA C 58.41 . 1 188 30 17 GLN CB C 28.804 . 1 189 30 17 GLN CG C 33.599 . 1 190 30 17 GLN N N 116.395 . 1 191 31 18 GLU H H 8.814 . 1 192 31 18 GLU HA H 4.023 . 1 193 31 18 GLU HB2 H 2.231 . 2 194 31 18 GLU HB3 H 2.108 . 2 195 31 18 GLU HG2 H 2.234 . 2 196 31 18 GLU HG3 H 2.449 . 2 197 31 18 GLU C C 178.395 . 1 198 31 18 GLU CA C 59.377 . 1 199 31 18 GLU CB C 30.436 . 1 200 31 18 GLU CG C 36.933 . 1 201 31 18 GLU N N 120.336 . 1 202 32 19 LEU H H 8.109 . 1 203 32 19 LEU HA H 4.377 . 1 204 32 19 LEU HB2 H 1.763 . 2 205 32 19 LEU HB3 H 1.678 . 2 206 32 19 LEU HG H 1.497 . 1 207 32 19 LEU HD1 H 0.675 . 2 208 32 19 LEU HD2 H 0.664 . 2 209 32 19 LEU C C 176.033 . 1 210 32 19 LEU CA C 54.101 . 1 211 32 19 LEU CB C 41.354 . 1 212 32 19 LEU CD1 C 21.557 . 2 213 32 19 LEU CD2 C 25.912 . 2 214 32 19 LEU N N 115.139 . 1 215 33 20 ASN H H 7.796 . 1 216 33 20 ASN HA H 4.453 . 1 217 33 20 ASN HB2 H 2.734 . 2 218 33 20 ASN HB3 H 3.151 . 2 219 33 20 ASN C C 174.288 . 1 220 33 20 ASN CA C 54.024 . 1 221 33 20 ASN CB C 36.929 . 1 222 33 20 ASN N N 116.751 . 1 223 34 21 LEU H H 7.728 . 1 224 34 21 LEU HA H 4.787 . 1 225 34 21 LEU HB2 H 1.408 . 2 226 34 21 LEU HB3 H 1.54 . 2 227 34 21 LEU HD1 H 0.708 . 2 228 34 21 LEU HD2 H 0.802 . 2 229 34 21 LEU C C 176.521 . 1 230 34 21 LEU CA C 53.079 . 1 231 34 21 LEU CB C 44.673 . 1 232 34 21 LEU CG C 26.865 . 1 233 34 21 LEU CD1 C 26.793 . 2 234 34 21 LEU CD2 C 22.457 . 2 235 34 21 LEU N N 117.139 . 1 236 35 22 THR H H 8.001 . 1 237 35 22 THR HA H 4.803 . 1 238 35 22 THR HB H 4.563 . 1 239 35 22 THR HG2 H 1.254 . 2 240 35 22 THR C C 174.438 . 1 241 35 22 THR CA C 59.445 . 1 242 35 22 THR CB C 68.651 . 1 243 35 22 THR CG2 C 21.746 . 1 244 35 22 THR N N 110.751 . 1 245 36 23 PRO HA H 4.077 . 1 246 36 23 PRO HB2 H 2.378 . 2 247 36 23 PRO HB3 H 1.928 . 2 248 36 23 PRO HG2 H 2.016 . 2 249 36 23 PRO HG3 H 2.206 . 2 250 36 23 PRO HD2 H 3.87 . 2 251 36 23 PRO HD3 H 3.87 . 2 252 36 23 PRO CA C 65.645 . 1 253 36 23 PRO CB C 31.632 . 1 254 36 23 PRO CG C 28.311 . 1 255 36 23 PRO CD C 50.289 . 1 256 37 24 GLN H H 8.005 . 1 257 37 24 GLN HA H 4.105 . 1 258 37 24 GLN HB2 H 2.039 . 2 259 37 24 GLN HB3 H 2.039 . 2 260 37 24 GLN HG2 H 2.382 . 2 261 37 24 GLN HG3 H 2.479 . 2 262 37 24 GLN C C 176.96 . 1 263 37 24 GLN CA C 57.891 . 1 264 37 24 GLN CB C 27.902 . 1 265 37 24 GLN CG C 34.167 . 1 266 37 24 GLN N N 112.874 . 1 267 38 25 GLN H H 7.663 . 1 268 38 25 GLN HA H 4.187 . 1 269 38 25 GLN HB2 H 2.156 . 2 270 38 25 GLN HB3 H 2.156 . 2 271 38 25 GLN HG2 H 2.349 . 2 272 38 25 GLN HG3 H 2.349 . 2 273 38 25 GLN C C 175.508 . 1 274 38 25 GLN CA C 56.398 . 1 275 38 25 GLN CB C 31.126 . 1 276 38 25 GLN CG C 34.803 . 1 277 38 25 GLN N N 116.477 . 1 278 39 26 LEU H H 7.286 . 1 279 39 26 LEU HA H 4.371 . 1 280 39 26 LEU HB2 H 1.719 . 2 281 39 26 LEU HB3 H 0.993 . 2 282 39 26 LEU HG H 1.259 . 1 283 39 26 LEU HD1 H 0.627 . 2 284 39 26 LEU HD2 H 0.64 . 2 285 39 26 LEU C C 174.277 . 1 286 39 26 LEU CA C 53.959 . 1 287 39 26 LEU CB C 41.61 . 1 288 39 26 LEU CG C 26.798 . 1 289 39 26 LEU CD1 C 26.467 . 2 290 39 26 LEU CD2 C 22.953 . 2 291 39 26 LEU N N 120.726 . 1 292 40 27 HIS H H 8.158 . 1 293 40 27 HIS HA H 4.808 . 1 294 40 27 HIS HB2 H 3.16 . 2 295 40 27 HIS HB3 H 3.254 . 2 296 40 27 HIS HE1 H 8.106 . 1 297 40 27 HIS C C 176.727 . 1 298 40 27 HIS CA C 54.762 . 1 299 40 27 HIS CB C 31.521 . 1 300 40 27 HIS CE1 C 137.409 . 1 301 40 27 HIS N N 124.68 . 1 302 41 28 GLU HA H 4.029 . 1 303 41 28 GLU HB2 H 2.072 . 2 304 41 28 GLU HB3 H 2.072 . 2 305 41 28 GLU HG2 H 2.345 . 2 306 41 28 GLU HG3 H 2.345 . 2 307 42 29 GLU H H 8.808 . 1 308 42 29 GLU HA H 4.547 . 1 309 42 29 GLU HB2 H 2.296 . 2 310 42 29 GLU HB3 H 1.909 . 2 311 42 29 GLU HG2 H 2.205 . 2 312 42 29 GLU HG3 H 2.205 . 2 313 42 29 GLU C C 176.68 . 1 314 42 29 GLU CA C 55.313 . 1 315 42 29 GLU CB C 29.165 . 1 316 42 29 GLU CG C 36.154 . 1 317 42 29 GLU N N 113.813 . 1 318 43 30 SER H H 7.485 . 1 319 43 30 SER HA H 4.088 . 1 320 43 30 SER HB2 H 3.641 . 2 321 43 30 SER HB3 H 3.713 . 2 322 43 30 SER C C 173.663 . 1 323 43 30 SER CA C 60.156 . 1 324 43 30 SER CB C 62.827 . 1 325 43 30 SER N N 118.066 . 1 326 44 31 ASN H H 8.811 . 1 327 44 31 ASN HA H 4.392 . 1 328 44 31 ASN HB2 H 2.721 . 2 329 44 31 ASN HB3 H 2.816 . 2 330 44 31 ASN C C 176.926 . 1 331 44 31 ASN CA C 53.987 . 1 332 44 31 ASN CB C 38.433 . 1 333 44 31 ASN N N 123.218 . 1 334 45 32 LEU H H 9.385 . 1 335 45 32 LEU HA H 3.722 . 1 336 45 32 LEU HB2 H 1.018 . 2 337 45 32 LEU HB3 H 1.07 . 2 338 45 32 LEU HG H 1.368 . 1 339 45 32 LEU HD1 H 0.397 . 2 340 45 32 LEU HD2 H -0.631 . 2 341 45 32 LEU C C 178.143 . 1 342 45 32 LEU CA C 57.149 . 1 343 45 32 LEU CB C 42.25 . 1 344 45 32 LEU CG C 26.677 . 1 345 45 32 LEU CD1 C 22.644 . 2 346 45 32 LEU CD2 C 23.644 . 2 347 45 32 LEU N N 128.735 . 1 348 46 33 ILE H H 7.659 . 1 349 46 33 ILE HA H 4.187 . 1 350 46 33 ILE HB H 2.211 . 1 351 46 33 ILE HG12 H 1.371 . 2 352 46 33 ILE HG13 H 1.557 . 2 353 46 33 ILE HG2 H 0.984 . 2 354 46 33 ILE HD1 H 0.879 . 2 355 46 33 ILE C C 180.926 . 1 356 46 33 ILE CA C 63.814 . 1 357 46 33 ILE CB C 36.709 . 1 358 46 33 ILE CG1 C 28.02 . 1 359 46 33 ILE CG2 C 16.768 . 1 360 46 33 ILE CD1 C 12.594 . 1 361 46 33 ILE N N 119.379 . 1 362 47 34 GLN H H 8.161 . 1 363 47 34 GLN HA H 3.989 . 1 364 47 34 GLN HB2 H 2.144 . 2 365 47 34 GLN HB3 H 1.948 . 2 366 47 34 GLN HG2 H 2.385 . 2 367 47 34 GLN HG3 H 2.385 . 2 368 47 34 GLN C C 177.739 . 1 369 47 34 GLN CA C 58.033 . 1 370 47 34 GLN CB C 27.985 . 1 371 47 34 GLN CG C 33.839 . 1 372 47 34 GLN N N 121.737 . 1 373 48 35 ALA H H 7.448 . 1 374 48 35 ALA HA H 4.26 . 1 375 48 35 ALA HB H 1.403 . 2 376 48 35 ALA C C 176.582 . 1 377 48 35 ALA CA C 52.71 . 1 378 48 35 ALA CB C 18.601 . 1 379 48 35 ALA N N 117.777 . 1 380 49 36 GLY H H 7.445 . 1 381 49 36 GLY HA2 H 3.683 . 2 382 49 36 GLY HA3 H 4.551 . 2 383 49 36 GLY C C 174.451 . 1 384 49 36 GLY CA C 44.967 . 1 385 49 36 GLY N N 102.932 . 1 386 50 37 LEU H H 8.545 . 1 387 50 37 LEU HA H 4.257 . 1 388 50 37 LEU HB2 H 1.452 . 2 389 50 37 LEU HB3 H 1.677 . 2 390 50 37 LEU HD1 H 0.917 . 2 391 50 37 LEU HD2 H 0.832 . 2 392 50 37 LEU C C 173.46 . 1 393 50 37 LEU CA C 55.909 . 1 394 50 37 LEU CB C 41.454 . 1 395 50 37 LEU CD1 C 25.838 . 2 396 50 37 LEU CD2 C 26.681 . 2 397 50 37 LEU N N 123.058 . 1 398 51 38 ASP H H 7.411 . 1 399 51 38 ASP HA H 4.83 . 1 400 51 38 ASP HB2 H 2.792 . 2 401 51 38 ASP HB3 H 3.24 . 2 402 51 38 ASP C C 176.212 . 1 403 51 38 ASP CA C 52.325 . 1 404 51 38 ASP CB C 42.256 . 1 405 51 38 ASP N N 123.238 . 1 406 52 39 4HH C C 175.8 . 1 407 52 39 4HH CA C 61.016 . 1 408 52 39 4HH CB C 65.748 . 1 409 52 39 4HH CJ C 74.026 . 1 410 52 39 4HH CL1 C 23.595 . 2 411 52 39 4HH CL2 C 21.384 . 2 412 52 39 4HH CL3 C 76.726 . 1 413 52 39 4HH CM C 177.316 . 1 414 52 39 4HH CO C 38.076 . 1 415 52 39 4HH CP C 38.169 . 1 416 52 39 4HH CQ C 176.551 . 1 417 52 39 4HH CS C 45.084 . 1 418 52 39 4HH CT C 26.012 . 1 419 52 39 4HH H H 9.001 . 1 420 52 39 4HH HA H 4.265 . 1 421 52 39 4HH HB2 H 4.214 . 2 422 52 39 4HH HB3 H 4.257 . 2 423 52 39 4HH HJ2 H 3.374 . 2 424 52 39 4HH HJ3 H 3.763 . 2 425 52 39 4HH HL1 H 0.881 . 2 426 52 39 4HH HL2 H 0.798 . 2 427 52 39 4HH HL3 H 3.993 . 1 428 52 39 4HH HN H 7.957 . 1 429 52 39 4HH HO H 3.459 . 1 430 52 39 4HH HP H 2.455 . 1 431 52 39 4HH HR H 8.130 . 1 432 52 39 4HH HS H 3.275 . 1 433 52 39 4HH HT H 2.558 . 1 434 52 39 4HH N N 113.44 . 1 435 52 39 4HH NN N 120.014 . 1 436 52 39 4HH NR N 124.573 . 1 437 53 40 ILE H H 7.799 . 1 438 53 40 ILE HA H 3.876 . 1 439 53 40 ILE HB H 2.142 . 1 440 53 40 ILE HG12 H 1.676 . 2 441 53 40 ILE HG13 H 1.273 . 2 442 53 40 ILE HG2 H 0.924 . 2 443 53 40 ILE HD1 H 0.923 . 2 444 53 40 ILE C C 179.241 . 1 445 53 40 ILE CA C 64.432 . 1 446 53 40 ILE CB C 37.154 . 1 447 53 40 ILE CG1 C 28.91 . 1 448 53 40 ILE CG2 C 17.301 . 1 449 53 40 ILE CD1 C 12.459 . 1 450 53 40 ILE N N 123.207 . 1 451 54 41 ARG H H 8.412 . 1 452 54 41 ARG HA H 4.088 . 1 453 54 41 ARG HB2 H 2.057 . 2 454 54 41 ARG HB3 H 1.967 . 2 455 54 41 ARG HG2 H 1.757 . 2 456 54 41 ARG HG3 H 2.135 . 2 457 54 41 ARG HD2 H 3.293 . 2 458 54 41 ARG HD3 H 3.293 . 2 459 54 41 ARG C C 179.647 . 1 460 54 41 ARG CA C 59.615 . 1 461 54 41 ARG CB C 30.633 . 1 462 54 41 ARG CG C 28.908 . 1 463 54 41 ARG CD C 43.436 . 1 464 54 41 ARG N N 121.407 . 1 465 55 42 LEU H H 9.05 . 1 466 55 42 LEU HA H 4.332 . 1 467 55 42 LEU HB2 H 1.837 . 2 468 55 42 LEU HB3 H 1.714 . 2 469 55 42 LEU HD1 H 0.917 . 2 470 55 42 LEU HD2 H 0.849 . 2 471 55 42 LEU C C 178.416 . 1 472 55 42 LEU CA C 59.035 . 1 473 55 42 LEU CB C 41.718 . 1 474 55 42 LEU CG C 27.968 . 1 475 55 42 LEU CD1 C 25.54 . 2 476 55 42 LEU CD2 C 25.139 . 2 477 55 42 LEU N N 121.118 . 1 478 56 43 MET H H 7.875 . 1 479 56 43 MET HA H 4.284 . 1 480 56 43 MET HB2 H 2.276 . 2 481 56 43 MET HB3 H 2.226 . 2 482 56 43 MET HG2 H 2.698 . 2 483 56 43 MET HG3 H 2.698 . 2 484 56 43 MET HE H 2.136 . 2 485 56 43 MET C C 178.301 . 1 486 56 43 MET CA C 57.927 . 1 487 56 43 MET CB C 31.317 . 1 488 56 43 MET CG C 32.369 . 1 489 56 43 MET CE C 17.028 . 1 490 56 43 MET N N 117.969 . 1 491 57 44 ARG H H 7.609 . 1 492 57 44 ARG HA H 4.096 . 1 493 57 44 ARG HB2 H 1.776 . 2 494 57 44 ARG HB3 H 1.892 . 2 495 57 44 ARG HG2 H 1.472 . 2 496 57 44 ARG HG3 H 1.472 . 2 497 57 44 ARG HD2 H 3.022 . 2 498 57 44 ARG HD3 H 3.022 . 2 499 57 44 ARG C C 180.458 . 1 500 57 44 ARG CA C 59.77 . 1 501 57 44 ARG CB C 29.52 . 1 502 57 44 ARG CG C 27.597 . 1 503 57 44 ARG CD C 43.29 . 1 504 57 44 ARG N N 119.532 . 1 505 58 45 TRP H H 8.207 . 1 506 58 45 TRP HA H 4.465 . 1 507 58 45 TRP HB2 H 3.249 . 2 508 58 45 TRP HB3 H 3.463 . 2 509 58 45 TRP HD1 H 7.173 . 1 510 58 45 TRP HE1 H 11.047 . 1 511 58 45 TRP HZ2 H 6.892 . 1 512 58 45 TRP HH2 H 6.497 . 1 513 58 45 TRP C C 177.973 . 1 514 58 45 TRP CA C 61.063 . 1 515 58 45 TRP CB C 28.348 . 1 516 58 45 TRP CD1 C 126.072 . 1 517 58 45 TRP CZ2 C 114.081 . 1 518 58 45 TRP CH2 C 123.433 . 1 519 58 45 TRP N N 121.82 . 1 520 58 45 TRP NE1 N 131.242 . 1 521 59 46 LEU H H 8.599 . 1 522 59 46 LEU HA H 4.274 . 1 523 59 46 LEU HB2 H 2.322 . 2 524 59 46 LEU HB3 H 1.493 . 2 525 59 46 LEU HG H 1.564 . 1 526 59 46 LEU HD1 H 0.782 . 2 527 59 46 LEU HD2 H 0.988 . 2 528 59 46 LEU C C 178.823 . 1 529 59 46 LEU CA C 59.044 . 1 530 59 46 LEU CB C 40.851 . 1 531 59 46 LEU CD1 C 23.472 . 2 532 59 46 LEU CD2 C 25.843 . 2 533 59 46 LEU N N 121.654 . 1 534 60 47 HIS H H 7.909 . 1 535 60 47 HIS HA H 4.389 . 1 536 60 47 HIS HB2 H 3.273 . 2 537 60 47 HIS HB3 H 3.273 . 2 538 60 47 HIS HD2 H 7.11 . 1 539 60 47 HIS C C 177.635 . 1 540 60 47 HIS CA C 59.755 . 1 541 60 47 HIS CB C 30.083 . 1 542 60 47 HIS CD2 C 119.426 . 1 543 60 47 HIS N N 116.952 . 1 544 61 48 TRP H H 8.142 . 1 545 61 48 TRP HA H 4.032 . 1 546 61 48 TRP HB2 H 3.005 . 2 547 61 48 TRP HB3 H 3.724 . 2 548 61 48 TRP HD1 H 7.104 . 1 549 61 48 TRP HE1 H 9.936 . 1 550 61 48 TRP HE3 H 6.648 . 1 551 61 48 TRP HZ2 H 7.339 . 1 552 61 48 TRP HZ3 H 6.431 . 1 553 61 48 TRP HH2 H 7.092 . 1 554 61 48 TRP C C 179.298 . 1 555 61 48 TRP CA C 62.541 . 1 556 61 48 TRP CB C 28.839 . 1 557 61 48 TRP CD1 C 126.577 . 1 558 61 48 TRP CE3 C 120.243 . 1 559 61 48 TRP CZ2 C 113.508 . 1 560 61 48 TRP CZ3 C 122.068 . 1 561 61 48 TRP CH2 C 124.097 . 1 562 61 48 TRP N N 123.194 . 1 563 61 48 TRP NE1 N 128.398 . 1 564 62 49 PHE H H 9.447 . 1 565 62 49 PHE HA H 4.205 . 1 566 62 49 PHE HB2 H 3.29 . 2 567 62 49 PHE HB3 H 3.368 . 2 568 62 49 PHE HD1 H 7.2 . 3 569 62 49 PHE HD2 H 7.2 . 3 570 62 49 PHE HE1 H 6.893 . 3 571 62 49 PHE HE2 H 6.893 . 3 572 62 49 PHE HZ H 7.008 . 1 573 62 49 PHE C C 179.08 . 1 574 62 49 PHE CA C 63.629 . 1 575 62 49 PHE CB C 38.664 . 1 576 62 49 PHE CD1 C 131.994 . 3 577 62 49 PHE CD2 C 131.994 . 3 578 62 49 PHE CE1 C 131.336 . 3 579 62 49 PHE CE2 C 131.336 . 3 580 62 49 PHE CZ C 129.923 . 1 581 62 49 PHE N N 120.038 . 1 582 63 50 ARG H H 8.665 . 1 583 63 50 ARG HA H 4.258 . 1 584 63 50 ARG HB2 H 1.988 . 2 585 63 50 ARG HB3 H 1.988 . 2 586 63 50 ARG HG2 H 1.844 . 2 587 63 50 ARG HG3 H 1.844 . 2 588 63 50 ARG HD2 H 3.332 . 2 589 63 50 ARG HD3 H 3.332 . 2 590 63 50 ARG C C 181.328 . 1 591 63 50 ARG CA C 59.257 . 1 592 63 50 ARG CB C 29.697 . 1 593 63 50 ARG CG C 27.801 . 1 594 63 50 ARG CD C 43.124 . 1 595 63 50 ARG N N 118.56 . 1 596 64 51 LYS H H 8.69 . 1 597 64 51 LYS HA H 4.019 . 1 598 64 51 LYS HB2 H 1.837 . 2 599 64 51 LYS HB3 H 1.73 . 2 600 64 51 LYS HG2 H 1.348 . 2 601 64 51 LYS HG3 H 1.348 . 2 602 64 51 LYS HD2 H 1.576 . 2 603 64 51 LYS HD3 H 1.547 . 2 604 64 51 LYS HE2 H 2.894 . 2 605 64 51 LYS HE3 H 2.894 . 2 606 64 51 LYS C C 177.595 . 1 607 64 51 LYS CA C 58.651 . 1 608 64 51 LYS CB C 31.51 . 1 609 64 51 LYS CG C 24.38 . 1 610 64 51 LYS CD C 29.156 . 1 611 64 51 LYS CE C 42.01 . 1 612 64 51 LYS N N 122.759 . 1 613 65 52 ASN H H 7.246 . 1 614 65 52 ASN HA H 4.532 . 1 615 65 52 ASN HB2 H 2.723 . 2 616 65 52 ASN HB3 H 2.139 . 2 617 65 52 ASN C C 173.405 . 1 618 65 52 ASN CA C 53.685 . 1 619 65 52 ASN CB C 39.038 . 1 620 65 52 ASN N N 115.681 . 1 621 66 53 GLY H H 7.603 . 1 622 66 53 GLY HA2 H 4.007 . 2 623 66 53 GLY HA3 H 3.578 . 2 624 66 53 GLY C C 173.869 . 1 625 66 53 GLY CA C 45.539 . 1 626 66 53 GLY N N 105.186 . 1 627 67 54 TYR H H 8.248 . 1 628 67 54 TYR HA H 4.542 . 1 629 67 54 TYR HB2 H 2.607 . 2 630 67 54 TYR HB3 H 2.994 . 2 631 67 54 TYR HD1 H 7.288 . 3 632 67 54 TYR HD2 H 7.288 . 3 633 67 54 TYR HE1 H 6.88 . 3 634 67 54 TYR HE2 H 6.88 . 3 635 67 54 TYR C C 175.838 . 1 636 67 54 TYR CA C 57.858 . 1 637 67 54 TYR CB C 38.564 . 1 638 67 54 TYR CD1 C 133.519 . 3 639 67 54 TYR CD2 C 133.519 . 3 640 67 54 TYR CE1 C 118.34 . 3 641 67 54 TYR CE2 C 118.34 . 3 642 67 54 TYR N N 119.699 . 1 643 68 55 ARG H H 8.55 . 1 644 68 55 ARG HA H 4.389 . 1 645 68 55 ARG HB2 H 1.714 . 2 646 68 55 ARG HB3 H 1.873 . 2 647 68 55 ARG HG2 H 1.533 . 2 648 68 55 ARG HG3 H 1.638 . 2 649 68 55 ARG HD2 H 3.199 . 2 650 68 55 ARG HD3 H 3.199 . 2 651 68 55 ARG C C 174.479 . 1 652 68 55 ARG CA C 55.649 . 1 653 68 55 ARG CB C 28.357 . 1 654 68 55 ARG CG C 27.198 . 1 655 68 55 ARG CD C 43.577 . 1 656 68 55 ARG N N 125.588 . 1 657 69 56 LEU H H 7.421 . 1 658 69 56 LEU HA H 4.711 . 1 659 69 56 LEU HB2 H 1.408 . 2 660 69 56 LEU HB3 H 1.282 . 2 661 69 56 LEU HG H 1.242 . 1 662 69 56 LEU HD1 H 0.302 . 2 663 69 56 LEU HD2 H 0.109 . 2 664 69 56 LEU C C 175.63 . 1 665 69 56 LEU CA C 53.367 . 1 666 69 56 LEU CB C 44.286 . 1 667 69 56 LEU CG C 26.91 . 1 668 69 56 LEU CD1 C 25.219 . 2 669 69 56 LEU CD2 C 24.607 . 2 670 69 56 LEU N N 122.034 . 1 671 70 57 THR H H 8.163 . 1 672 70 57 THR HA H 4.721 . 1 673 70 57 THR HB H 4.566 . 1 674 70 57 THR HG2 H 1.154 . 2 675 70 57 THR C C 174.636 . 1 676 70 57 THR CA C 59.377 . 1 677 70 57 THR CB C 72.18 . 1 678 70 57 THR CG2 C 21.557 . 1 679 70 57 THR N N 109.789 . 1 680 71 58 LEU H H 8.825 . 1 681 71 58 LEU HA H 3.885 . 1 682 71 58 LEU HB2 H 1.887 . 2 683 71 58 LEU HB3 H 1.678 . 2 684 71 58 LEU HG H 1.751 . 1 685 71 58 LEU HD1 H 1.003 . 2 686 71 58 LEU HD2 H 1.012 . 2 687 71 58 LEU C C 178.632 . 1 688 71 58 LEU CA C 58.196 . 1 689 71 58 LEU CB C 41.94 . 1 690 71 58 LEU CG C 26.942 . 1 691 71 58 LEU CD1 C 25.842 . 2 692 71 58 LEU CD2 C 24.186 . 2 693 71 58 LEU N N 122.563 . 1 694 72 59 ARG H H 8.244 . 1 695 72 59 ARG HA H 3.876 . 1 696 72 59 ARG HB2 H 1.868 . 2 697 72 59 ARG HB3 H 1.749 . 2 698 72 59 ARG HG2 H 1.671 . 2 699 72 59 ARG HG3 H 1.671 . 2 700 72 59 ARG HD2 H 3.188 . 2 701 72 59 ARG HD3 H 3.188 . 2 702 72 59 ARG C C 178.893 . 1 703 72 59 ARG CA C 59.147 . 1 704 72 59 ARG CB C 29.631 . 1 705 72 59 ARG CG C 26.998 . 1 706 72 59 ARG CD C 43.139 . 1 707 72 59 ARG N N 115.949 . 1 708 73 60 GLU H H 7.461 . 1 709 73 60 GLU HA H 3.951 . 1 710 73 60 GLU HB2 H 1.896 . 2 711 73 60 GLU HB3 H 2.23 . 2 712 73 60 GLU HG2 H 2.221 . 2 713 73 60 GLU HG3 H 2.221 . 2 714 73 60 GLU C C 178.762 . 1 715 73 60 GLU CA C 59.092 . 1 716 73 60 GLU CB C 29.739 . 1 717 73 60 GLU CG C 37.997 . 1 718 73 60 GLU N N 117.665 . 1 719 74 61 LEU H H 7.413 . 1 720 74 61 LEU HA H 3.898 . 1 721 74 61 LEU HB2 H 1.194 . 2 722 74 61 LEU HB3 H 1.896 . 2 723 74 61 LEU HG H 1.377 . 1 724 74 61 LEU HD1 H -0.776 . 2 725 74 61 LEU HD2 H 0.376 . 2 726 74 61 LEU C C 179.355 . 1 727 74 61 LEU CA C 57.469 . 1 728 74 61 LEU CB C 41.619 . 1 729 74 61 LEU CG C 25.793 . 1 730 74 61 LEU CD1 C 19.863 . 2 731 74 61 LEU CD2 C 25.441 . 2 732 74 61 LEU N N 117.724 . 1 733 75 62 TYR H H 8.086 . 1 734 75 62 TYR HA H 4.054 . 1 735 75 62 TYR HB2 H 2.964 . 2 736 75 62 TYR HB3 H 2.964 . 2 737 75 62 TYR HD1 H 7.115 . 3 738 75 62 TYR HD2 H 7.115 . 3 739 75 62 TYR HE1 H 6.795 . 3 740 75 62 TYR HE2 H 6.795 . 3 741 75 62 TYR C C 176.656 . 1 742 75 62 TYR CA C 60.638 . 1 743 75 62 TYR CB C 39.688 . 1 744 75 62 TYR CD1 C 133.053 . 3 745 75 62 TYR CD2 C 133.053 . 3 746 75 62 TYR CE1 C 118.139 . 3 747 75 62 TYR CE2 C 118.139 . 3 748 75 62 TYR N N 114.976 . 1 749 76 63 ALA H H 7.776 . 1 750 76 63 ALA HA H 4.052 . 1 751 76 63 ALA HB H 1.505 . 2 752 76 63 ALA C C 178.156 . 1 753 76 63 ALA CA C 54.468 . 1 754 76 63 ALA CB C 18.535 . 1 755 76 63 ALA N N 119.116 . 1 756 77 64 ALA H H 6.706 . 1 757 77 64 ALA HB H 1.322 . 2 758 77 64 ALA C C 173.737 . 1 759 77 64 ALA CA C 49.713 . 1 760 77 64 ALA CB C 19.226 . 1 761 77 64 ALA N N 116.862 . 1 762 78 65 PRO HA H 5.018 . 1 763 78 65 PRO HB2 H 2.083 . 2 764 78 65 PRO HB3 H 1.921 . 2 765 78 65 PRO HG2 H 2.113 . 2 766 78 65 PRO HG3 H 2.113 . 2 767 78 65 PRO HD2 H 3.566 . 2 768 78 65 PRO HD3 H 3.566 . 2 769 78 65 PRO CA C 61.523 . 1 770 78 65 PRO CB C 28.845 . 1 771 78 65 PRO CG C 27.319 . 1 772 78 65 PRO CD C 48.3 . 1 773 79 66 THR H H 7.664 . 1 774 79 66 THR HA H 4.396 . 1 775 79 66 THR HB H 4.496 . 1 776 79 66 THR HG2 H 0.85 . 2 777 79 66 THR C C 173 . 1 778 79 66 THR CA C 58.059 . 1 779 79 66 THR CB C 72.247 . 1 780 79 66 THR CG2 C 21.176 . 1 781 79 66 THR N N 111.947 . 1 782 80 67 LEU H H 9.609 . 1 783 80 67 LEU HA H 3.747 . 1 784 80 67 LEU HB2 H 1.602 . 2 785 80 67 LEU HB3 H 1.918 . 2 786 80 67 LEU HG H 1.616 . 1 787 80 67 LEU HD1 H 0.643 . 2 788 80 67 LEU HD2 H 0.587 . 2 789 80 67 LEU C C 179.028 . 1 790 80 67 LEU CA C 58.209 . 1 791 80 67 LEU CB C 41.579 . 1 792 80 67 LEU CG C 27.005 . 1 793 80 67 LEU CD1 C 24.943 . 2 794 80 67 LEU CD2 C 23.965 . 2 795 80 67 LEU N N 123.227 . 1 796 81 68 ALA H H 8.831 . 1 797 81 68 ALA HA H 4.141 . 1 798 81 68 ALA HB H 1.308 . 2 799 81 68 ALA C C 181.038 . 1 800 81 68 ALA CA C 54.876 . 1 801 81 68 ALA CB C 18.428 . 1 802 81 68 ALA N N 119.663 . 1 803 82 69 ALA H H 8.272 . 1 804 82 69 ALA HA H 4.225 . 1 805 82 69 ALA HB H 1.672 . 2 806 82 69 ALA C C 181.868 . 1 807 82 69 ALA CA C 54.808 . 1 808 82 69 ALA CB C 19.088 . 1 809 82 69 ALA N N 122.181 . 1 810 83 70 TRP H H 9.378 . 1 811 83 70 TRP HA H 4.543 . 1 812 83 70 TRP HB2 H 3.32 . 2 813 83 70 TRP HB3 H 3.117 . 2 814 83 70 TRP HD1 H 7.274 . 1 815 83 70 TRP HE1 H 10.016 . 1 816 83 70 TRP HE3 H 7.266 . 1 817 83 70 TRP HZ2 H 6.798 . 1 818 83 70 TRP HZ3 H 5.96 . 1 819 83 70 TRP HH2 H 6.577 . 1 820 83 70 TRP C C 178.633 . 1 821 83 70 TRP CA C 59.562 . 1 822 83 70 TRP CB C 28.301 . 1 823 83 70 TRP CD1 C 124.608 . 1 824 83 70 TRP CE3 C 119.972 . 1 825 83 70 TRP CZ2 C 112.348 . 1 826 83 70 TRP CZ3 C 120.07 . 1 827 83 70 TRP CH2 C 123.41 . 1 828 83 70 TRP N N 123.399 . 1 829 83 70 TRP NE1 N 127.824 . 1 830 84 71 ASN H H 9.136 . 1 831 84 71 ASN HA H 4.616 . 1 832 84 71 ASN HB2 H 2.96 . 2 833 84 71 ASN HB3 H 2.828 . 2 834 84 71 ASN C C 177.231 . 1 835 84 71 ASN CA C 57.096 . 1 836 84 71 ASN CB C 39.229 . 1 837 84 71 ASN N N 118.25 . 1 838 85 72 GLN H H 7.511 . 1 839 85 72 GLN HA H 4.011 . 1 840 85 72 GLN HB2 H 2.514 . 2 841 85 72 GLN HB3 H 2.24 . 2 842 85 72 GLN C C 179.455 . 1 843 85 72 GLN CA C 58.748 . 1 844 85 72 GLN CB C 27.84 . 1 845 85 72 GLN CG C 33.444 . 1 846 85 72 GLN N N 116.261 . 1 847 86 73 LEU H H 8.172 . 1 848 86 73 LEU HA H 4.041 . 1 849 86 73 LEU HB2 H 1.22 . 2 850 86 73 LEU HB3 H 1.945 . 2 851 86 73 LEU HG H 1.769 . 1 852 86 73 LEU HD1 H 0.685 . 2 853 86 73 LEU HD2 H 0.744 . 2 854 86 73 LEU C C 179.171 . 1 855 86 73 LEU CA C 57.804 . 1 856 86 73 LEU CB C 41.915 . 1 857 86 73 LEU CG C 26.63 . 1 858 86 73 LEU CD1 C 25.688 . 2 859 86 73 LEU CD2 C 23.026 . 2 860 86 73 LEU N N 121.554 . 1 861 87 74 MET H H 8.197 . 1 862 87 74 MET HA H 3.752 . 1 863 87 74 MET HB2 H 2.157 . 2 864 87 74 MET HB3 H 2.443 . 2 865 87 74 MET HG2 H 2.637 . 2 866 87 74 MET HG3 H 2.637 . 2 867 87 74 MET HE H 2.053 . 2 868 87 74 MET C C 178.221 . 1 869 87 74 MET CA C 59.481 . 1 870 87 74 MET CB C 34.875 . 1 871 87 74 MET CG C 32.651 . 1 872 87 74 MET CE C 16.956 . 1 873 87 74 MET N N 117.874 . 1 874 88 75 LEU H H 7.902 . 1 875 88 75 LEU HA H 4.054 . 1 876 88 75 LEU HB2 H 1.482 . 2 877 88 75 LEU HB3 H 1.763 . 2 878 88 75 LEU HG H 1.59 . 1 879 88 75 LEU HD1 H 0.721 . 2 880 88 75 LEU HD2 H 0.59 . 2 881 88 75 LEU C C 179.237 . 1 882 88 75 LEU CA C 57.076 . 1 883 88 75 LEU CB C 42.395 . 1 884 88 75 LEU CG C 26.598 . 1 885 88 75 LEU CD1 C 25.324 . 2 886 88 75 LEU CD2 C 22.626 . 2 887 88 75 LEU N N 117.598 . 1 888 89 76 SER H H 7.958 . 1 889 89 76 SER HA H 4.038 . 1 890 89 76 SER HB2 H 4.462 . 2 891 89 76 SER HB3 H 4.462 . 2 892 89 76 SER C C 175.09 . 1 893 89 76 SER CA C 59.901 . 1 894 89 76 SER CB C 63.834 . 1 895 89 76 SER N N 113.195 . 1 896 90 77 ARG H H 7.923 . 1 897 90 77 ARG HA H 4.701 . 1 898 90 77 ARG HB2 H 1.844 . 2 899 90 77 ARG HB3 H 2.063 . 2 900 90 77 ARG HG2 H 1.845 . 2 901 90 77 ARG HG3 H 1.694 . 2 902 90 77 ARG HD2 H 3.168 . 2 903 90 77 ARG HD3 H 3.168 . 2 904 90 77 ARG C C 175.695 . 1 905 90 77 ARG CA C 53.905 . 1 906 90 77 ARG CB C 29.631 . 1 907 90 77 ARG CG C 26.798 . 1 908 90 77 ARG CD C 42.219 . 1 909 90 77 ARG N N 122.031 . 1 910 91 78 SER H H 7.752 . 1 911 91 78 SER C C 172.914 . 1 912 91 78 SER CA C 57.104 . 1 913 91 78 SER CB C 63.437 . 1 914 91 78 SER N N 117.191 . 1 915 92 79 PRO HA H 4.42 . 1 916 92 79 PRO HB2 H 2.14 . 2 917 92 79 PRO HB3 H 1.948 . 2 918 92 79 PRO HG2 H 1.737 . 2 919 92 79 PRO HG3 H 1.869 . 2 920 92 79 PRO HD2 H 3.59 . 2 921 92 79 PRO HD3 H 3.378 . 2 922 92 79 PRO CA C 63.414 . 1 923 92 79 PRO CB C 31.895 . 1 924 92 79 PRO CG C 27.278 . 1 925 92 79 PRO CD C 50.689 . 1 926 93 80 GLU H H 8.068 . 1 927 93 80 GLU HA H 4.237 . 1 928 93 80 GLU HB2 H 2.227 . 2 929 93 80 GLU HB3 H 2.227 . 2 930 93 80 GLU HG2 H 2.035 . 2 931 93 80 GLU HG3 H 1.889 . 2 932 93 80 GLU C C 181.226 . 1 933 93 80 GLU CA C 58.086 . 1 934 93 80 GLU CB C 31.203 . 1 935 93 80 GLU CG C 36.519 . 1 936 93 80 GLU N N 126.257 . 1 stop_ save_