data_15627 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignment of the C103S mutant of the N-terminal domain of DsbD from Neisseria meningitidis ; _BMRB_accession_number 15627 _BMRB_flat_file_name bmr15627.str _Entry_type original _Submission_date 2008-01-18 _Accession_date 2008-01-18 _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 Quinternet Marc . . 2 Selme Laure . . 3 Beaufils Chrystel . . 4 Tsan Pascale . . 5 Boschi-Muller Sandrine . . 6 Averlant-Petit Marie-Christine . . 7 Branlant Guy . . 8 Cung Manh-Thong . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 667 "13C chemical shifts" 529 "15N chemical shifts" 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-13 update BMRB 'added PubMed ID' 2008-06-05 update BMRB 'complete entry citation' 2008-04-22 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C, and 15N resonance assignment of the C103S mutant of the N-terminal domain of DsbD from Neisseria meningitidis' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636931 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Quinternet Marc . . 2 Selme Laure . . 3 Beaufils Chrystel . . 4 Tsan Pascale . . 5 Jacob Christophe . . 6 Boschi-Muller Sandrine . . 7 Averlant-Petit Marie-Christine . . 8 Branlant Guy . . 9 Cung Manh-Thong . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 2 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 85 _Page_last 87 _Year 2008 _Details . loop_ _Keyword mutant Neisseria 'N-terminal domain' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name nDsbD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label protein $nDsbD 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_nDsbD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common nDsbD _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'electron transport' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 128 _Mol_residue_sequence ; MALDANDLLPPEKAFVPELA VADDGVNVRFRIADGYYMYQ AKIVGKTNPADLLGQPSFSK GEEKEDEFFGRQTVYHHEAQ VAFPYAKAVGEPYKLVLTYQ GSAEAGVCYPPVDTEFDIFG NGTYHPQT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 MET 2 3 ALA 3 4 LEU 4 5 ASP 5 6 ALA 6 7 ASN 7 8 ASP 8 9 LEU 9 10 LEU 10 11 PRO 11 12 PRO 12 13 GLU 13 14 LYS 14 15 ALA 15 16 PHE 16 17 VAL 17 18 PRO 18 19 GLU 19 20 LEU 20 21 ALA 21 22 VAL 22 23 ALA 23 24 ASP 24 25 ASP 25 26 GLY 26 27 VAL 27 28 ASN 28 29 VAL 29 30 ARG 30 31 PHE 31 32 ARG 32 33 ILE 33 34 ALA 34 35 ASP 35 36 GLY 36 37 TYR 37 38 TYR 38 39 MET 39 40 TYR 40 41 GLN 41 42 ALA 42 43 LYS 43 44 ILE 44 45 VAL 45 46 GLY 46 47 LYS 47 48 THR 48 49 ASN 49 50 PRO 50 51 ALA 51 52 ASP 52 53 LEU 53 54 LEU 54 55 GLY 55 56 GLN 56 57 PRO 57 58 SER 58 59 PHE 59 60 SER 60 61 LYS 61 62 GLY 62 63 GLU 63 64 GLU 64 65 LYS 65 66 GLU 66 67 ASP 67 68 GLU 68 69 PHE 69 70 PHE 70 71 GLY 71 72 ARG 72 73 GLN 73 74 THR 74 75 VAL 75 76 TYR 76 77 HIS 77 78 HIS 78 79 GLU 79 80 ALA 80 81 GLN 81 82 VAL 82 83 ALA 83 84 PHE 84 85 PRO 85 86 TYR 86 87 ALA 87 88 LYS 88 89 ALA 89 90 VAL 90 91 GLY 91 92 GLU 92 93 PRO 93 94 TYR 94 95 LYS 95 96 LEU 96 97 VAL 97 98 LEU 98 99 THR 99 100 TYR 100 101 GLN 101 102 GLY 102 103 SER 103 104 ALA 104 105 GLU 105 106 ALA 106 107 GLY 107 108 VAL 108 109 CYS 109 110 TYR 110 111 PRO 111 112 PRO 112 113 VAL 113 114 ASP 114 115 THR 115 116 GLU 116 117 PHE 117 118 ASP 118 119 ILE 119 120 PHE 120 121 GLY 121 122 ASN 122 123 GLY 123 124 THR 124 125 TYR 125 126 HIS 126 127 PRO 127 128 GLN 128 129 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2K0R "Solution Structure Of The C103s Mutant Of The N-Terminal Domain Of Dsbd From Neisseria Meningitidis" 100.00 128 100.00 100.00 9.53e-88 PDB 2K9F "Structural Features Of The Complex Between The Dsbd N- Terminal And The Pilb N-Terminal Domains From Neisseria Meningitidis" 100.00 128 100.00 100.00 9.53e-88 EMBL CAM08848 "putative disulphide isomerase [Neisseria meningitidis Z2491]" 99.22 613 97.64 98.43 2.46e-80 EMBL CAM10655 "putative disulphide isomerase [Neisseria meningitidis FAM18]" 99.22 613 97.64 97.64 1.62e-80 EMBL CAX49754 "thiol:disulfide interchange protein DsbD (protein-disulfide reductase; disulfide reductase) [Neisseria meningitidis 8013]" 99.22 601 99.21 99.21 1.79e-82 EMBL CBA05538 "thiol:disulfide interchange protein DsbD [Neisseria meningitidis alpha275]" 99.22 613 97.64 97.64 1.66e-80 EMBL CBA06830 "thiol:disulfide interchange protein DsbD [Neisseria meningitidis alpha153]" 99.22 613 97.64 98.43 2.46e-80 GB AAF41875 "thiol:disulfide interchange protein DsbD [Neisseria meningitidis MC58]" 99.22 601 98.43 99.21 1.28e-81 GB ABX73592 "thiol:disulfide interchange protein DsbD [Neisseria meningitidis 053442]" 99.22 613 97.64 98.43 2.38e-80 GB ADY95333 "cytochrome C biogenesis protein transmembrane region [Neisseria meningitidis H44/76]" 99.22 601 98.43 99.21 1.28e-81 GB ADY99950 "cytochrome C biogenesis protein transmembrane region [Neisseria meningitidis M01-240355]" 99.22 613 99.21 99.21 2.09e-82 GB ADZ01187 "cytochrome C biogenesis protein transmembrane region [Neisseria meningitidis M04-240196]" 99.22 613 97.64 98.43 2.38e-80 PIR B81868 "thiol-disulfide interchange protein dsbD homolog NMA1719 [similarity] - Neisseria meningitidis (strain Z2491 serogroup A)" 99.22 613 97.64 98.43 2.46e-80 REF NP_274527 "thiol:disulfide interchange protein [Neisseria meningitidis MC58]" 99.22 601 98.43 99.21 1.28e-81 REF WP_002232751 "thiol:disulfide interchange protein DsbD [Neisseria meningitidis]" 99.22 601 97.64 98.43 2.35e-80 REF WP_002234074 "thiol:disulfide interchange protein DsbD [Neisseria meningitidis]" 99.22 601 97.64 98.43 2.28e-80 REF WP_002235976 "thiol:disulfide interchange protein [Neisseria meningitidis]" 99.22 601 97.64 98.43 2.76e-80 REF WP_002238135 "thiol:disulfide interchange protein [Neisseria meningitidis]" 99.22 601 97.64 98.43 2.03e-80 SP Q9JTL9 "RecName: Full=Thiol:disulfide interchange protein DsbD; AltName: Full=Protein-disulfide reductase; Short=Disulfide reductase; F" 99.22 601 97.64 98.43 2.03e-80 SP Q9JYM0 "RecName: Full=Thiol:disulfide interchange protein DsbD; AltName: Full=Protein-disulfide reductase; Short=Disulfide reductase; F" 99.22 601 98.43 99.21 1.28e-81 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $nDsbD 'Micrococcus meningitidis' 487 Bacteria . Neisseria meningitidis 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 $nDsbD 'recombinant technology' . Escherichia coli . pETnDsbDC103S 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 $nDsbD 0.5 mM '[U-100% 13C; U-100% 15N]' 'Potassium phosphate (KPi)' 20 mM . stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 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 $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _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 'ionic strength' 20 . mM pH 7.0 . pH pressure 1 . atm temperature 299 . 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 TMS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 TMS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 TMS N 15 'methyl protons' ppm 0 internal 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 HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D HCCH-TOCSY' '3D HNHB' '3D HNHA' 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 protein _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 4 3 LEU CA C 55.246 0.020 1 2 4 3 LEU CB C 42.151 0.020 1 3 5 4 ASP H H 8.371 0.010 1 4 5 4 ASP HA H 4.452 0.010 1 5 5 4 ASP HB2 H 2.464 0.010 2 6 5 4 ASP HB3 H 2.464 0.010 2 7 5 4 ASP C C 176.093 0.020 1 8 5 4 ASP CA C 53.750 0.020 1 9 5 4 ASP CB C 41.160 0.020 1 10 5 4 ASP N N 123.104 0.020 1 11 6 5 ALA H H 8.224 0.010 1 12 6 5 ALA HA H 4.040 0.010 1 13 6 5 ALA HB H 1.207 0.010 1 14 6 5 ALA C C 177.902 0.020 1 15 6 5 ALA CA C 53.439 0.020 1 16 6 5 ALA CB C 18.868 0.020 1 17 6 5 ALA N N 125.646 0.020 1 18 7 6 ASN H H 8.349 0.010 1 19 7 6 ASN HA H 4.510 0.010 1 20 7 6 ASN HB2 H 2.602 0.010 2 21 7 6 ASN HB3 H 2.602 0.010 2 22 7 6 ASN C C 175.055 0.020 1 23 7 6 ASN CA C 53.699 0.020 1 24 7 6 ASN CB C 38.850 0.020 1 25 7 6 ASN N N 117.416 0.020 1 26 8 7 ASP H H 8.018 0.010 1 27 8 7 ASP HA H 4.422 0.010 1 28 8 7 ASP HB2 H 2.500 0.010 2 29 8 7 ASP HB3 H 2.500 0.010 2 30 8 7 ASP C C 175.823 0.020 1 31 8 7 ASP CA C 53.965 0.020 1 32 8 7 ASP CB C 41.113 0.020 1 33 8 7 ASP N N 120.466 0.020 1 34 9 8 LEU H H 7.694 0.010 1 35 9 8 LEU HA H 4.296 0.010 1 36 9 8 LEU HB2 H 1.527 0.010 1 37 9 8 LEU HB3 H 1.718 0.010 1 38 9 8 LEU HD1 H 0.716 0.010 2 39 9 8 LEU HG H 1.436 0.010 1 40 9 8 LEU C C 177.285 0.020 1 41 9 8 LEU CA C 54.280 0.020 1 42 9 8 LEU CB C 42.635 0.020 1 43 9 8 LEU CD1 C 22.917 0.020 1 44 9 8 LEU CG C 26.753 0.020 1 45 9 8 LEU N N 122.031 0.020 1 46 10 9 LEU H H 8.107 0.010 1 47 10 9 LEU HA H 4.279 0.010 1 48 10 9 LEU HB2 H 0.926 0.010 2 49 10 9 LEU HB3 H 0.926 0.010 2 50 10 9 LEU HD1 H 0.337 0.010 2 51 10 9 LEU HD2 H 0.601 0.010 2 52 10 9 LEU HG H 1.566 0.010 1 53 10 9 LEU C C 175.225 0.020 1 54 10 9 LEU CA C 52.599 0.020 1 55 10 9 LEU CB C 42.446 0.020 1 56 10 9 LEU CD1 C 25.253 0.020 1 57 10 9 LEU CD2 C 22.767 0.020 1 58 10 9 LEU CG C 26.518 0.020 1 59 10 9 LEU N N 122.994 0.020 1 60 12 11 PRO HA H 3.495 0.010 1 61 12 11 PRO HB2 H 1.796 0.010 1 62 12 11 PRO HB3 H 1.834 0.010 1 63 12 11 PRO HD2 H 3.219 0.010 2 64 12 11 PRO HD3 H 3.219 0.010 2 65 12 11 PRO HG2 H 1.985 0.010 2 66 12 11 PRO HG3 H 1.985 0.010 2 67 12 11 PRO C C 176.731 0.020 1 68 12 11 PRO CA C 65.127 0.020 1 69 12 11 PRO CB C 30.728 0.020 1 70 12 11 PRO CD C 49.808 0.020 1 71 12 11 PRO CG C 27.362 0.020 1 72 13 12 GLU H H 9.229 0.010 1 73 13 12 GLU HA H 4.249 0.010 1 74 13 12 GLU HB2 H 1.881 0.010 2 75 13 12 GLU HB3 H 1.881 0.010 2 76 13 12 GLU HG2 H 2.084 0.010 1 77 13 12 GLU HG3 H 2.194 0.010 1 78 13 12 GLU C C 177.013 0.020 1 79 13 12 GLU CA C 58.856 0.020 1 80 13 12 GLU CB C 27.964 0.020 1 81 13 12 GLU CG C 36.092 0.020 1 82 13 12 GLU N N 115.400 0.020 1 83 14 13 LYS H H 7.277 0.010 1 84 14 13 LYS HA H 4.069 0.010 1 85 14 13 LYS HB2 H 1.603 0.010 2 86 14 13 LYS HB3 H 1.603 0.010 2 87 14 13 LYS HD2 H 1.365 0.010 1 88 14 13 LYS HD3 H 1.464 0.010 1 89 14 13 LYS HE2 H 2.766 0.010 2 90 14 13 LYS HE3 H 2.766 0.010 2 91 14 13 LYS HG2 H 1.132 0.010 1 92 14 13 LYS HG3 H 1.235 0.010 1 93 14 13 LYS C C 176.136 0.020 1 94 14 13 LYS CA C 55.707 0.020 1 95 14 13 LYS CB C 33.883 0.020 1 96 14 13 LYS CD C 28.607 0.020 1 97 14 13 LYS CE C 42.613 0.020 1 98 14 13 LYS CG C 25.170 0.020 1 99 14 13 LYS N N 115.924 0.020 1 100 15 14 ALA H H 7.094 0.010 1 101 15 14 ALA HA H 3.086 0.010 1 102 15 14 ALA HB H -0.558 0.010 1 103 15 14 ALA C C 175.634 0.020 1 104 15 14 ALA CA C 53.787 0.020 1 105 15 14 ALA CB C 16.784 0.020 1 106 15 14 ALA N N 123.452 0.020 1 107 16 15 PHE H H 7.243 0.010 1 108 16 15 PHE HA H 4.836 0.010 1 109 16 15 PHE HB2 H 3.142 0.010 1 110 16 15 PHE HB3 H 2.670 0.010 1 111 16 15 PHE C C 173.601 0.020 1 112 16 15 PHE CA C 53.687 0.020 1 113 16 15 PHE CB C 39.914 0.020 1 114 16 15 PHE N N 115.336 0.020 1 115 17 16 VAL H H 8.203 0.010 1 116 17 16 VAL HA H 4.702 0.010 1 117 17 16 VAL HB H 1.886 0.010 1 118 17 16 VAL HG1 H 0.689 0.010 2 119 17 16 VAL HG2 H 0.807 0.010 2 120 17 16 VAL C C 175.416 0.020 1 121 17 16 VAL CA C 59.374 0.020 1 122 17 16 VAL CB C 34.930 0.020 1 123 17 16 VAL CG1 C 20.631 0.020 1 124 17 16 VAL CG2 C 20.933 0.020 1 125 17 16 VAL N N 121.697 0.020 1 126 18 17 PRO HA H 4.538 0.010 1 127 18 17 PRO HB2 H 0.950 0.010 2 128 18 17 PRO HB3 H 0.950 0.010 2 129 18 17 PRO HD2 H 4.008 0.010 1 130 18 17 PRO HD3 H 3.737 0.010 1 131 18 17 PRO HG2 H 1.886 0.010 1 132 18 17 PRO HG3 H 2.117 0.010 1 133 18 17 PRO C C 175.555 0.020 1 134 18 17 PRO CA C 61.275 0.020 1 135 18 17 PRO CB C 32.112 0.020 1 136 18 17 PRO CD C 51.175 0.020 1 137 18 17 PRO CG C 25.911 0.020 1 138 19 18 GLU H H 8.259 0.010 1 139 19 18 GLU HA H 4.355 0.010 1 140 19 18 GLU HB2 H 1.785 0.010 2 141 19 18 GLU HB3 H 1.785 0.010 2 142 19 18 GLU HG2 H 1.868 0.010 2 143 19 18 GLU HG3 H 1.868 0.010 2 144 19 18 GLU C C 174.157 0.020 1 145 19 18 GLU CA C 55.707 0.020 1 146 19 18 GLU CB C 33.250 0.020 1 147 19 18 GLU CG C 36.484 0.020 1 148 19 18 GLU N N 119.972 0.020 1 149 20 19 LEU H H 8.418 0.010 1 150 20 19 LEU HA H 4.853 0.010 1 151 20 19 LEU HB2 H 0.934 0.010 2 152 20 19 LEU HB3 H 0.934 0.010 2 153 20 19 LEU HD1 H -0.341 0.010 2 154 20 19 LEU HD2 H -0.288 0.010 2 155 20 19 LEU HG H 0.628 0.010 1 156 20 19 LEU C C 175.376 0.020 1 157 20 19 LEU CA C 53.557 0.020 1 158 20 19 LEU CB C 45.141 0.020 1 159 20 19 LEU CD1 C 25.034 0.020 1 160 20 19 LEU CD2 C 25.062 0.020 1 161 20 19 LEU CG C 27.240 0.020 1 162 20 19 LEU N N 124.960 0.020 1 163 21 20 ALA H H 8.950 0.010 1 164 21 20 ALA HA H 4.899 0.010 1 165 21 20 ALA HB H 1.170 0.010 1 166 21 20 ALA C C 175.950 0.020 1 167 21 20 ALA CA C 51.286 0.020 1 168 21 20 ALA CB C 20.366 0.020 1 169 21 20 ALA N N 127.160 0.020 1 170 22 21 VAL H H 9.211 0.010 1 171 22 21 VAL HA H 4.158 0.010 1 172 22 21 VAL HB H 2.150 0.010 1 173 22 21 VAL HG1 H 0.650 0.010 2 174 22 21 VAL HG2 H 0.897 0.010 2 175 22 21 VAL C C 174.576 0.020 1 176 22 21 VAL CA C 62.829 0.020 1 177 22 21 VAL CB C 33.212 0.020 1 178 22 21 VAL CG1 C 22.505 0.020 1 179 22 21 VAL CG2 C 21.219 0.020 1 180 22 21 VAL N N 127.227 0.020 1 181 23 22 ALA H H 8.819 0.010 1 182 23 22 ALA HA H 4.495 0.010 1 183 23 22 ALA HB H 1.329 0.010 1 184 23 22 ALA C C 176.577 0.020 1 185 23 22 ALA CA C 50.573 0.020 1 186 23 22 ALA CB C 22.447 0.020 1 187 23 22 ALA N N 134.852 0.020 1 188 24 23 ASP H H 8.292 0.010 1 189 24 23 ASP HA H 4.445 0.010 1 190 24 23 ASP HB2 H 2.439 0.010 1 191 24 23 ASP HB3 H 2.597 0.010 1 192 24 23 ASP C C 177.182 0.020 1 193 24 23 ASP CA C 57.453 0.020 1 194 24 23 ASP CB C 40.615 0.020 1 195 24 23 ASP N N 116.715 0.020 1 196 25 24 ASP H H 8.184 0.010 1 197 25 24 ASP HA H 4.520 0.010 1 198 25 24 ASP HB2 H 2.569 0.010 2 199 25 24 ASP HB3 H 2.569 0.010 2 200 25 24 ASP C C 176.081 0.020 1 201 25 24 ASP CA C 53.525 0.020 1 202 25 24 ASP CB C 40.425 0.020 1 203 25 24 ASP N N 112.162 0.020 1 204 26 25 GLY H H 7.221 0.010 1 205 26 25 GLY HA2 H 4.176 0.010 1 206 26 25 GLY HA3 H 1.940 0.010 1 207 26 25 GLY C C 170.747 0.020 1 208 26 25 GLY CA C 44.375 0.020 1 209 26 25 GLY N N 112.283 0.020 1 210 27 26 VAL H H 8.128 0.010 1 211 27 26 VAL HA H 4.318 0.010 1 212 27 26 VAL HB H 1.630 0.010 1 213 27 26 VAL HG1 H 0.455 0.010 2 214 27 26 VAL HG2 H 0.637 0.010 2 215 27 26 VAL C C 174.309 0.020 1 216 27 26 VAL CA C 61.001 0.020 1 217 27 26 VAL CB C 35.018 0.020 1 218 27 26 VAL CG1 C 21.358 0.020 1 219 27 26 VAL CG2 C 21.358 0.020 1 220 27 26 VAL N N 118.045 0.020 1 221 28 27 ASN H H 8.915 0.010 1 222 28 27 ASN HA H 5.166 0.010 1 223 28 27 ASN HB2 H 2.503 0.010 2 224 28 27 ASN HB3 H 2.503 0.010 2 225 28 27 ASN C C 173.987 0.020 1 226 28 27 ASN CA C 52.303 0.020 1 227 28 27 ASN CB C 41.128 0.020 1 228 28 27 ASN N N 127.375 0.020 1 229 29 28 VAL H H 9.423 0.010 1 230 29 28 VAL HA H 4.245 0.010 1 231 29 28 VAL HB H 1.844 0.010 1 232 29 28 VAL HG1 H 0.004 0.010 2 233 29 28 VAL HG2 H 0.538 0.010 2 234 29 28 VAL C C 174.149 0.020 1 235 29 28 VAL CA C 60.559 0.020 1 236 29 28 VAL CB C 33.240 0.020 1 237 29 28 VAL CG1 C 21.732 0.020 1 238 29 28 VAL CG2 C 20.765 0.020 1 239 29 28 VAL N N 126.398 0.020 1 240 30 29 ARG H H 8.452 0.010 1 241 30 29 ARG HA H 4.988 0.010 1 242 30 29 ARG HB2 H 1.471 0.010 2 243 30 29 ARG HB3 H 1.471 0.010 2 244 30 29 ARG HD2 H 2.900 0.010 2 245 30 29 ARG HD3 H 2.900 0.010 2 246 30 29 ARG HG2 H 1.147 0.010 1 247 30 29 ARG HG3 H 1.362 0.010 1 248 30 29 ARG C C 175.606 0.020 1 249 30 29 ARG CA C 53.948 0.020 1 250 30 29 ARG CB C 32.803 0.020 1 251 30 29 ARG CD C 43.464 0.020 1 252 30 29 ARG CG C 27.540 0.020 1 253 30 29 ARG N N 128.020 0.020 1 254 31 30 PHE H H 8.972 0.010 1 255 31 30 PHE HA H 4.816 0.010 1 256 31 30 PHE HB2 H 2.351 0.010 1 257 31 30 PHE HB3 H 2.249 0.010 1 258 31 30 PHE HD1 H 6.285 0.010 1 259 31 30 PHE HD2 H 6.285 0.010 1 260 31 30 PHE HE1 H 6.008 0.010 1 261 31 30 PHE HE2 H 6.008 0.010 1 262 31 30 PHE HZ H 6.380 0.010 1 263 31 30 PHE C C 175.618 0.020 1 264 31 30 PHE CA C 57.181 0.020 1 265 31 30 PHE CB C 41.652 0.020 1 266 31 30 PHE CD1 C 131.263 0.020 1 267 31 30 PHE CD2 C 131.263 0.020 1 268 31 30 PHE CE1 C 131.263 0.020 1 269 31 30 PHE CE2 C 131.263 0.020 1 270 31 30 PHE CZ C 128.501 0.020 1 271 31 30 PHE N N 122.475 0.020 1 272 32 31 ARG H H 8.548 0.010 1 273 32 31 ARG HA H 4.494 0.010 1 274 32 31 ARG HB2 H 1.618 0.010 2 275 32 31 ARG HB3 H 1.618 0.010 2 276 32 31 ARG HD2 H 3.025 0.010 2 277 32 31 ARG HD3 H 3.025 0.010 2 278 32 31 ARG HG2 H 1.525 0.010 1 279 32 31 ARG HG3 H 1.396 0.010 1 280 32 31 ARG C C 175.644 0.020 1 281 32 31 ARG CA C 55.601 0.020 1 282 32 31 ARG CB C 30.740 0.020 1 283 32 31 ARG CD C 43.112 0.020 1 284 32 31 ARG CG C 27.351 0.020 1 285 32 31 ARG N N 123.807 0.020 1 286 33 32 ILE H H 7.830 0.010 1 287 33 32 ILE HA H 4.796 0.010 1 288 33 32 ILE HB H 1.301 0.010 1 289 33 32 ILE HD1 H 0.369 0.010 1 290 33 32 ILE HG12 H 0.665 0.010 2 291 33 32 ILE HG13 H 0.665 0.010 2 292 33 32 ILE HG2 H 0.964 0.010 1 293 33 32 ILE C C 175.042 0.020 1 294 33 32 ILE CA C 59.755 0.020 1 295 33 32 ILE CB C 39.557 0.020 1 296 33 32 ILE CD1 C 15.047 0.020 1 297 33 32 ILE CG1 C 27.425 0.020 1 298 33 32 ILE CG2 C 17.838 0.020 1 299 33 32 ILE N N 128.325 0.020 1 300 34 33 ALA H H 8.470 0.010 1 301 34 33 ALA HA H 4.100 0.010 1 302 34 33 ALA HB H 1.081 0.010 1 303 34 33 ALA C C 177.541 0.020 1 304 34 33 ALA CA C 52.651 0.020 1 305 34 33 ALA CB C 19.632 0.020 1 306 34 33 ALA N N 132.206 0.020 1 307 35 34 ASP H H 8.712 0.010 1 308 35 34 ASP HA H 4.496 0.010 1 309 35 34 ASP HB2 H 2.625 0.010 2 310 35 34 ASP HB3 H 2.625 0.010 2 311 35 34 ASP C C 177.550 0.020 1 312 35 34 ASP CA C 56.222 0.020 1 313 35 34 ASP CB C 40.516 0.020 1 314 35 34 ASP N N 123.949 0.020 1 315 36 35 GLY H H 9.226 0.010 1 316 36 35 GLY HA2 H 4.142 0.010 1 317 36 35 GLY HA3 H 3.567 0.010 1 318 36 35 GLY C C 174.151 0.020 1 319 36 35 GLY CA C 44.661 0.020 1 320 36 35 GLY N N 111.528 0.020 1 321 37 36 TYR H H 7.924 0.010 1 322 37 36 TYR HA H 5.178 0.010 1 323 37 36 TYR HB2 H 2.815 0.010 1 324 37 36 TYR HB3 H 2.691 0.010 1 325 37 36 TYR HD1 H 6.577 0.010 1 326 37 36 TYR HD2 H 6.577 0.010 1 327 37 36 TYR HE1 H 6.879 0.010 1 328 37 36 TYR HE2 H 6.879 0.010 1 329 37 36 TYR C C 173.342 0.020 1 330 37 36 TYR CA C 57.273 0.020 1 331 37 36 TYR CB C 41.072 0.020 1 332 37 36 TYR CD1 C 133.661 0.020 1 333 37 36 TYR CD2 C 133.661 0.020 1 334 37 36 TYR CE1 C 118.305 0.020 1 335 37 36 TYR CE2 C 118.305 0.020 1 336 37 36 TYR N N 121.285 0.020 1 337 38 37 TYR H H 8.751 0.010 1 338 38 37 TYR HA H 5.264 0.010 1 339 38 37 TYR HB2 H 1.831 0.010 2 340 38 37 TYR HB3 H 1.831 0.010 2 341 38 37 TYR HD1 H 6.073 0.010 1 342 38 37 TYR HD2 H 6.073 0.010 1 343 38 37 TYR HE1 H 6.269 0.010 1 344 38 37 TYR HE2 H 6.269 0.010 1 345 38 37 TYR C C 172.821 0.020 1 346 38 37 TYR CA C 55.795 0.020 1 347 38 37 TYR CB C 39.210 0.020 1 348 38 37 TYR CD1 C 132.989 0.020 1 349 38 37 TYR CD2 C 132.989 0.020 1 350 38 37 TYR CE1 C 117.174 0.020 1 351 38 37 TYR CE2 C 117.174 0.020 1 352 38 37 TYR N N 114.496 0.020 1 353 39 38 MET H H 8.262 0.010 1 354 39 38 MET HA H 4.248 0.010 1 355 39 38 MET HB2 H 1.290 0.010 2 356 39 38 MET HB3 H 1.290 0.010 2 357 39 38 MET HG2 H 1.630 0.010 2 358 39 38 MET HG3 H 1.630 0.010 2 359 39 38 MET C C 175.588 0.020 1 360 39 38 MET CA C 54.139 0.020 1 361 39 38 MET CB C 38.006 0.020 1 362 39 38 MET CG C 38.581 0.020 1 363 39 38 MET N N 116.051 0.020 1 364 40 39 TYR H H 7.261 0.010 1 365 40 39 TYR HA H 4.347 0.010 1 366 40 39 TYR HB2 H 2.995 0.010 1 367 40 39 TYR HB3 H 2.144 0.010 1 368 40 39 TYR HD1 H 6.509 0.010 1 369 40 39 TYR HD2 H 6.509 0.010 1 370 40 39 TYR HE1 H 6.791 0.010 1 371 40 39 TYR HE2 H 6.791 0.010 1 372 40 39 TYR C C 176.276 0.020 1 373 40 39 TYR CA C 58.152 0.020 1 374 40 39 TYR CB C 38.335 0.020 1 375 40 39 TYR CD1 C 131.982 0.020 1 376 40 39 TYR CD2 C 131.982 0.020 1 377 40 39 TYR CE1 C 118.105 0.020 1 378 40 39 TYR CE2 C 118.105 0.020 1 379 40 39 TYR N N 119.182 0.020 1 380 41 40 GLN H H 8.221 0.010 1 381 41 40 GLN HA H 3.506 0.010 1 382 41 40 GLN HB2 H 1.159 0.010 1 383 41 40 GLN HB3 H 1.585 0.010 1 384 41 40 GLN HG2 H 1.042 0.010 2 385 41 40 GLN HG3 H 1.042 0.010 2 386 41 40 GLN C C 176.040 0.020 1 387 41 40 GLN CA C 60.068 0.020 1 388 41 40 GLN CB C 30.827 0.020 1 389 41 40 GLN CG C 33.800 0.020 1 390 41 40 GLN N N 129.553 0.020 1 391 42 41 ALA H H 9.204 0.010 1 392 42 41 ALA HA H 3.928 0.010 1 393 42 41 ALA HB H 1.204 0.010 1 394 42 41 ALA C C 177.667 0.020 1 395 42 41 ALA CA C 53.547 0.020 1 396 42 41 ALA CB C 18.733 0.020 1 397 42 41 ALA N N 116.411 0.020 1 398 43 42 LYS H H 6.757 0.010 1 399 43 42 LYS HA H 4.273 0.010 1 400 43 42 LYS HB2 H 1.574 0.010 2 401 43 42 LYS HB3 H 1.574 0.010 2 402 43 42 LYS C C 175.149 0.020 1 403 43 42 LYS CA C 53.277 0.020 1 404 43 42 LYS CB C 33.085 0.020 1 405 43 42 LYS N N 114.196 0.020 1 406 44 43 ILE H H 6.907 0.010 1 407 44 43 ILE HA H 4.854 0.010 1 408 44 43 ILE HB H 2.013 0.010 1 409 44 43 ILE HD1 H 0.681 0.010 1 410 44 43 ILE HG12 H 0.608 0.010 2 411 44 43 ILE HG13 H 0.608 0.010 2 412 44 43 ILE HG2 H 1.001 0.010 1 413 44 43 ILE C C 175.416 0.020 1 414 44 43 ILE CA C 62.232 0.020 1 415 44 43 ILE CB C 38.684 0.020 1 416 44 43 ILE CD1 C 14.027 0.020 1 417 44 43 ILE CG1 C 27.574 0.020 1 418 44 43 ILE CG2 C 16.820 0.020 1 419 44 43 ILE N N 120.365 0.020 1 420 45 44 VAL H H 8.976 0.010 1 421 45 44 VAL HA H 4.460 0.010 1 422 45 44 VAL HB H 1.843 0.010 1 423 45 44 VAL HG1 H 0.771 0.010 2 424 45 44 VAL HG2 H 0.864 0.010 2 425 45 44 VAL C C 174.068 0.020 1 426 45 44 VAL CA C 61.061 0.020 1 427 45 44 VAL CB C 36.946 0.020 1 428 45 44 VAL CG1 C 20.843 0.020 1 429 45 44 VAL CG2 C 21.261 0.020 1 430 45 44 VAL N N 128.434 0.020 1 431 46 45 GLY H H 8.870 0.010 1 432 46 45 GLY HA2 H 5.112 0.010 1 433 46 45 GLY HA3 H 2.664 0.010 1 434 46 45 GLY C C 171.906 0.020 1 435 46 45 GLY CA C 44.057 0.020 1 436 46 45 GLY N N 111.830 0.020 1 437 47 46 LYS H H 8.510 0.010 1 438 47 46 LYS HA H 4.560 0.010 1 439 47 46 LYS HB2 H 1.737 0.010 2 440 47 46 LYS HB3 H 1.737 0.010 2 441 47 46 LYS HD2 H 1.576 0.010 2 442 47 46 LYS HD3 H 1.576 0.010 2 443 47 46 LYS HE2 H 2.741 0.010 2 444 47 46 LYS HE3 H 2.741 0.010 2 445 47 46 LYS HG2 H 1.242 0.010 2 446 47 46 LYS HG3 H 1.242 0.010 2 447 47 46 LYS C C 174.729 0.020 1 448 47 46 LYS CA C 55.091 0.020 1 449 47 46 LYS CB C 36.205 0.020 1 450 47 46 LYS CD C 29.079 0.020 1 451 47 46 LYS CE C 41.813 0.020 1 452 47 46 LYS CG C 24.405 0.020 1 453 47 46 LYS N N 123.602 0.020 1 454 48 47 THR H H 8.619 0.010 1 455 48 47 THR HA H 5.563 0.010 1 456 48 47 THR HB H 4.176 0.010 1 457 48 47 THR HG2 H 0.906 0.010 1 458 48 47 THR C C 174.340 0.020 1 459 48 47 THR CA C 59.199 0.020 1 460 48 47 THR CB C 73.691 0.020 1 461 48 47 THR CG2 C 22.034 0.020 1 462 48 47 THR N N 111.423 0.020 1 463 49 48 ASN H H 8.410 0.010 1 464 49 48 ASN HA H 4.486 0.010 1 465 49 48 ASN HB2 H 2.446 0.010 1 466 49 48 ASN HB3 H 2.667 0.010 1 467 49 48 ASN C C 174.258 0.020 1 468 49 48 ASN CA C 51.080 0.020 1 469 49 48 ASN CB C 40.954 0.020 1 470 49 48 ASN N N 118.402 0.020 1 471 50 49 PRO HA H 4.598 0.010 1 472 50 49 PRO HB2 H 2.311 0.010 2 473 50 49 PRO HB3 H 2.311 0.010 2 474 50 49 PRO HD2 H 3.526 0.010 1 475 50 49 PRO HD3 H 3.577 0.010 1 476 50 49 PRO HG2 H 1.708 0.010 1 477 50 49 PRO HG3 H 1.784 0.010 1 478 50 49 PRO C C 174.996 0.020 1 479 50 49 PRO CA C 63.305 0.020 1 480 50 49 PRO CB C 34.801 0.020 1 481 50 49 PRO CD C 50.735 0.020 1 482 50 49 PRO CG C 25.401 0.020 1 483 51 50 ALA H H 8.372 0.010 1 484 51 50 ALA HA H 4.183 0.010 1 485 51 50 ALA HB H 1.228 0.010 1 486 51 50 ALA C C 177.373 0.020 1 487 51 50 ALA CA C 52.735 0.020 1 488 51 50 ALA CB C 20.135 0.020 1 489 51 50 ALA N N 123.230 0.020 1 490 52 51 ASP H H 8.339 0.010 1 491 52 51 ASP HA H 4.199 0.010 1 492 52 51 ASP HB2 H 2.688 0.010 1 493 52 51 ASP HB3 H 2.557 0.010 1 494 52 51 ASP C C 175.301 0.020 1 495 52 51 ASP CA C 55.752 0.020 1 496 52 51 ASP CB C 37.898 0.020 1 497 52 51 ASP N N 113.618 0.020 1 498 53 52 LEU H H 6.874 0.010 1 499 53 52 LEU HA H 3.815 0.010 1 500 53 52 LEU HB2 H 0.892 0.010 2 501 53 52 LEU HB3 H 0.892 0.010 2 502 53 52 LEU HD1 H -0.011 0.010 2 503 53 52 LEU HD2 H 0.264 0.010 2 504 53 52 LEU HG H 1.191 0.010 1 505 53 52 LEU C C 177.728 0.020 1 506 53 52 LEU CA C 56.842 0.020 1 507 53 52 LEU CB C 42.351 0.020 1 508 53 52 LEU CD1 C 25.055 0.020 1 509 53 52 LEU CD2 C 21.829 0.020 1 510 53 52 LEU CG C 25.762 0.020 1 511 53 52 LEU N N 115.700 0.020 1 512 54 53 LEU H H 8.548 0.010 1 513 54 53 LEU HA H 4.808 0.010 1 514 54 53 LEU HB2 H 1.682 0.010 1 515 54 53 LEU HB3 H 1.273 0.010 1 516 54 53 LEU HD1 H -0.010 0.010 2 517 54 53 LEU HD2 H 0.394 0.010 2 518 54 53 LEU HG H 1.343 0.010 1 519 54 53 LEU C C 178.019 0.020 1 520 54 53 LEU CA C 53.389 0.020 1 521 54 53 LEU CB C 42.588 0.020 1 522 54 53 LEU CD1 C 23.741 0.020 1 523 54 53 LEU CD2 C 21.032 0.020 1 524 54 53 LEU CG C 25.883 0.020 1 525 54 53 LEU N N 117.662 0.020 1 526 55 54 GLY H H 8.736 0.010 1 527 55 54 GLY HA2 H 4.236 0.010 1 528 55 54 GLY HA3 H 3.447 0.010 1 529 55 54 GLY C C 172.933 0.020 1 530 55 54 GLY CA C 42.675 0.020 1 531 55 54 GLY N N 109.049 0.020 1 532 56 55 GLN H H 8.156 0.010 1 533 56 55 GLN HA H 4.297 0.010 1 534 56 55 GLN HB2 H 1.881 0.010 2 535 56 55 GLN HB3 H 1.881 0.010 2 536 56 55 GLN HG2 H 2.322 0.010 2 537 56 55 GLN HG3 H 2.322 0.010 2 538 56 55 GLN C C 174.233 0.020 1 539 56 55 GLN CA C 53.699 0.020 1 540 56 55 GLN CB C 28.383 0.020 1 541 56 55 GLN CG C 33.584 0.020 1 542 56 55 GLN N N 120.527 0.020 1 543 57 56 PRO HA H 4.387 0.010 1 544 57 56 PRO HB2 H 0.461 0.010 1 545 57 56 PRO HB3 H 0.318 0.010 1 546 57 56 PRO HD2 H 3.669 0.010 2 547 57 56 PRO HD3 H 3.669 0.010 2 548 57 56 PRO HG2 H 1.667 0.010 2 549 57 56 PRO HG3 H 1.667 0.010 2 550 57 56 PRO C C 176.881 0.020 1 551 57 56 PRO CA C 61.724 0.020 1 552 57 56 PRO CB C 31.762 0.020 1 553 57 56 PRO CD C 50.550 0.020 1 554 57 56 PRO CG C 26.985 0.020 1 555 58 57 SER H H 8.265 0.010 1 556 58 57 SER HA H 4.496 0.010 1 557 58 57 SER HB2 H 3.566 0.010 1 558 58 57 SER HB3 H 3.520 0.010 1 559 58 57 SER C C 173.526 0.020 1 560 58 57 SER CA C 57.045 0.020 1 561 58 57 SER CB C 64.623 0.020 1 562 58 57 SER N N 114.495 0.020 1 563 59 58 PHE H H 8.722 0.010 1 564 59 58 PHE HA H 4.806 0.010 1 565 59 58 PHE HB2 H 3.465 0.010 1 566 59 58 PHE HB3 H 2.590 0.010 1 567 59 58 PHE HD1 H 7.144 0.010 1 568 59 58 PHE HD2 H 7.144 0.010 1 569 59 58 PHE C C 177.095 0.020 1 570 59 58 PHE CA C 57.977 0.020 1 571 59 58 PHE CB C 42.259 0.020 1 572 59 58 PHE CD1 C 131.472 0.020 1 573 59 58 PHE CD2 C 131.472 0.020 1 574 59 58 PHE N N 124.223 0.020 1 575 60 59 SER H H 8.501 0.010 1 576 60 59 SER HA H 4.369 0.010 1 577 60 59 SER HB2 H 3.962 0.010 2 578 60 59 SER HB3 H 3.962 0.010 2 579 60 59 SER C C 175.781 0.020 1 580 60 59 SER CA C 58.363 0.020 1 581 60 59 SER CB C 63.564 0.020 1 582 60 59 SER N N 118.063 0.020 1 583 61 60 LYS H H 8.856 0.010 1 584 61 60 LYS HA H 4.132 0.010 1 585 61 60 LYS HB2 H 1.810 0.010 2 586 61 60 LYS HB3 H 1.810 0.010 2 587 61 60 LYS HD2 H 1.615 0.010 1 588 61 60 LYS HD3 H 1.663 0.010 1 589 61 60 LYS HE2 H 2.933 0.010 2 590 61 60 LYS HE3 H 2.933 0.010 2 591 61 60 LYS HG2 H 1.499 0.010 2 592 61 60 LYS HG3 H 1.499 0.010 2 593 61 60 LYS C C 177.849 0.020 1 594 61 60 LYS CA C 58.210 0.020 1 595 61 60 LYS CB C 32.661 0.020 1 596 61 60 LYS CD C 29.040 0.020 1 597 61 60 LYS CE C 42.096 0.020 1 598 61 60 LYS CG C 24.362 0.020 1 599 61 60 LYS N N 124.803 0.020 1 600 62 61 GLY H H 8.722 0.010 1 601 62 61 GLY HA2 H 4.534 0.010 1 602 62 61 GLY HA3 H 2.771 0.010 1 603 62 61 GLY C C 172.459 0.020 1 604 62 61 GLY CA C 43.927 0.020 1 605 62 61 GLY N N 116.678 0.020 1 606 63 62 GLU H H 8.672 0.010 1 607 63 62 GLU HA H 4.573 0.010 1 608 63 62 GLU HB2 H 1.724 0.010 2 609 63 62 GLU HB3 H 1.724 0.010 2 610 63 62 GLU HG2 H 2.135 0.010 2 611 63 62 GLU HG3 H 2.135 0.010 2 612 63 62 GLU C C 174.793 0.020 1 613 63 62 GLU CA C 54.040 0.020 1 614 63 62 GLU CB C 33.401 0.020 1 615 63 62 GLU CG C 35.935 0.020 1 616 63 62 GLU N N 120.423 0.020 1 617 64 63 GLU H H 8.564 0.010 1 618 64 63 GLU HA H 4.563 0.010 1 619 64 63 GLU HB2 H 1.724 0.010 2 620 64 63 GLU HB3 H 1.724 0.010 2 621 64 63 GLU C C 176.186 0.020 1 622 64 63 GLU CA C 56.836 0.020 1 623 64 63 GLU CB C 30.740 0.020 1 624 64 63 GLU N N 123.098 0.020 1 625 65 64 LYS H H 8.819 0.010 1 626 65 64 LYS HA H 4.258 0.010 1 627 65 64 LYS HB2 H 1.290 0.010 2 628 65 64 LYS HB3 H 1.290 0.010 2 629 65 64 LYS HD2 H 0.846 0.010 2 630 65 64 LYS HD3 H 0.846 0.010 2 631 65 64 LYS HE2 H 2.403 0.010 2 632 65 64 LYS HE3 H 2.403 0.010 2 633 65 64 LYS HG2 H 1.104 0.010 2 634 65 64 LYS HG3 H 1.104 0.010 2 635 65 64 LYS C C 173.699 0.020 1 636 65 64 LYS CA C 55.205 0.020 1 637 65 64 LYS CB C 38.104 0.020 1 638 65 64 LYS CD C 29.167 0.020 1 639 65 64 LYS CE C 41.436 0.020 1 640 65 64 LYS CG C 24.692 0.020 1 641 65 64 LYS N N 127.685 0.020 1 642 66 65 GLU H H 8.421 0.010 1 643 66 65 GLU HA H 4.707 0.010 1 644 66 65 GLU HB2 H 1.574 0.010 2 645 66 65 GLU HB3 H 1.574 0.010 2 646 66 65 GLU HG2 H 1.840 0.010 2 647 66 65 GLU HG3 H 1.840 0.010 2 648 66 65 GLU C C 174.920 0.020 1 649 66 65 GLU CA C 54.968 0.020 1 650 66 65 GLU CB C 30.618 0.020 1 651 66 65 GLU CG C 35.884 0.020 1 652 66 65 GLU N N 126.475 0.020 1 653 67 66 ASP H H 7.961 0.010 1 654 67 66 ASP HA H 4.654 0.010 1 655 67 66 ASP HB2 H 2.689 0.010 1 656 67 66 ASP HB3 H 2.876 0.010 1 657 67 66 ASP C C 176.675 0.020 1 658 67 66 ASP CA C 52.199 0.020 1 659 67 66 ASP CB C 43.835 0.020 1 660 67 66 ASP N N 124.835 0.020 1 661 68 67 GLU H H 8.707 0.010 1 662 68 67 GLU HA H 3.815 0.010 1 663 68 67 GLU HB2 H 1.445 0.010 1 664 68 67 GLU HB3 H 1.346 0.010 1 665 68 67 GLU HG2 H 1.135 0.010 2 666 68 67 GLU HG3 H 1.135 0.010 2 667 68 67 GLU C C 175.428 0.020 1 668 68 67 GLU CA C 57.453 0.020 1 669 68 67 GLU CB C 29.343 0.020 1 670 68 67 GLU CG C 34.767 0.020 1 671 68 67 GLU N N 118.878 0.020 1 672 69 68 PHE H H 7.480 0.010 1 673 69 68 PHE HA H 4.083 0.010 1 674 69 68 PHE HB2 H 2.386 0.010 1 675 69 68 PHE HB3 H 2.582 0.010 1 676 69 68 PHE HD1 H 6.953 0.010 1 677 69 68 PHE HD2 H 6.953 0.010 1 678 69 68 PHE HE1 H 6.774 0.010 1 679 69 68 PHE HE2 H 6.774 0.010 1 680 69 68 PHE C C 177.081 0.020 1 681 69 68 PHE CA C 58.937 0.020 1 682 69 68 PHE CB C 39.295 0.020 1 683 69 68 PHE CD1 C 131.506 0.020 1 684 69 68 PHE CD2 C 131.506 0.020 1 685 69 68 PHE CE1 C 129.592 0.020 1 686 69 68 PHE CE2 C 129.592 0.020 1 687 69 68 PHE N N 121.472 0.020 1 688 70 69 PHE H H 8.400 0.010 1 689 70 69 PHE HA H 4.709 0.010 1 690 70 69 PHE HB2 H 3.193 0.010 1 691 70 69 PHE HB3 H 1.974 0.010 1 692 70 69 PHE HD1 H 6.625 0.010 1 693 70 69 PHE HD2 H 6.625 0.010 1 694 70 69 PHE HE1 H 6.771 0.010 1 695 70 69 PHE HE2 H 6.771 0.010 1 696 70 69 PHE HZ H 6.838 0.010 1 697 70 69 PHE C C 175.949 0.020 1 698 70 69 PHE CA C 56.904 0.020 1 699 70 69 PHE CB C 40.762 0.020 1 700 70 69 PHE CD1 C 131.400 0.020 1 701 70 69 PHE CD2 C 131.400 0.020 1 702 70 69 PHE CE1 C 130.520 0.020 1 703 70 69 PHE CE2 C 130.520 0.020 1 704 70 69 PHE CZ C 129.142 0.020 1 705 70 69 PHE N N 114.777 0.020 1 706 71 70 GLY H H 7.538 0.010 1 707 71 70 GLY HA2 H 3.775 0.010 1 708 71 70 GLY HA3 H 3.934 0.010 1 709 71 70 GLY C C 174.359 0.020 1 710 71 70 GLY CA C 46.096 0.020 1 711 71 70 GLY N N 112.285 0.020 1 712 72 71 ARG H H 8.491 0.010 1 713 72 71 ARG HA H 4.486 0.010 1 714 72 71 ARG HB2 H 1.542 0.010 1 715 72 71 ARG HB3 H 1.630 0.010 1 716 72 71 ARG HD2 H 2.978 0.010 2 717 72 71 ARG HD3 H 2.978 0.010 2 718 72 71 ARG HG2 H 1.253 0.010 2 719 72 71 ARG HG3 H 1.253 0.010 2 720 72 71 ARG C C 176.293 0.020 1 721 72 71 ARG CA C 56.941 0.020 1 722 72 71 ARG CB C 29.692 0.020 1 723 72 71 ARG CD C 43.570 0.020 1 724 72 71 ARG CG C 27.455 0.020 1 725 72 71 ARG N N 126.463 0.020 1 726 73 72 GLN H H 8.842 0.010 1 727 73 72 GLN HA H 4.479 0.010 1 728 73 72 GLN HB2 H 1.791 0.010 2 729 73 72 GLN HB3 H 1.791 0.010 2 730 73 72 GLN C C 174.582 0.020 1 731 73 72 GLN CA C 53.612 0.020 1 732 73 72 GLN CB C 33.970 0.020 1 733 73 72 GLN N N 126.828 0.020 1 734 74 73 THR H H 8.361 0.010 1 735 74 73 THR HA H 4.514 0.010 1 736 74 73 THR HB H 3.524 0.010 1 737 74 73 THR HG2 H 0.639 0.010 1 738 74 73 THR C C 175.065 0.020 1 739 74 73 THR CA C 63.013 0.020 1 740 74 73 THR CB C 67.995 0.020 1 741 74 73 THR CG2 C 21.863 0.020 1 742 74 73 THR N N 117.984 0.020 1 743 75 74 VAL H H 9.602 0.010 1 744 75 74 VAL HA H 5.135 0.010 1 745 75 74 VAL HB H 1.724 0.010 1 746 75 74 VAL HG1 H 0.187 0.010 2 747 75 74 VAL HG2 H 0.576 0.010 2 748 75 74 VAL C C 173.304 0.020 1 749 75 74 VAL CA C 57.890 0.020 1 750 75 74 VAL CB C 36.152 0.020 1 751 75 74 VAL CG1 C 17.735 0.020 1 752 75 74 VAL CG2 C 21.044 0.020 1 753 75 74 VAL N N 124.470 0.020 1 754 76 75 TYR H H 8.364 0.010 1 755 76 75 TYR HA H 5.191 0.010 1 756 76 75 TYR HB2 H 2.831 0.010 1 757 76 75 TYR HB3 H 1.972 0.010 1 758 76 75 TYR C C 175.933 0.020 1 759 76 75 TYR CA C 56.544 0.020 1 760 76 75 TYR CB C 42.700 0.020 1 761 76 75 TYR N N 115.463 0.020 1 762 77 76 HIS H H 8.933 0.010 1 763 77 76 HIS HA H 4.660 0.010 1 764 77 76 HIS HB2 H 2.784 0.010 2 765 77 76 HIS HB3 H 2.784 0.010 2 766 77 76 HIS HD2 H 7.164 0.010 1 767 77 76 HIS C C 176.224 0.020 1 768 77 76 HIS CA C 55.711 0.020 1 769 77 76 HIS CB C 30.930 0.020 1 770 77 76 HIS CD2 C 121.057 0.020 1 771 77 76 HIS N N 119.037 0.020 1 772 78 77 HIS H H 9.277 0.010 1 773 78 77 HIS HA H 4.539 0.010 1 774 78 77 HIS HB2 H 3.473 0.010 1 775 78 77 HIS HB3 H 3.629 0.010 1 776 78 77 HIS HD2 H 7.253 0.010 1 777 78 77 HIS C C 175.358 0.020 1 778 78 77 HIS CA C 61.382 0.020 1 779 78 77 HIS CB C 28.207 0.020 1 780 78 77 HIS CD2 C 121.125 0.020 1 781 78 77 HIS N N 116.456 0.020 1 782 79 78 GLU H H 9.746 0.010 1 783 79 78 GLU HA H 5.158 0.010 1 784 79 78 GLU HB2 H 1.947 0.010 2 785 79 78 GLU HB3 H 1.947 0.010 2 786 79 78 GLU HG2 H 2.038 0.010 2 787 79 78 GLU HG3 H 2.038 0.010 2 788 79 78 GLU C C 173.577 0.020 1 789 79 78 GLU CA C 55.216 0.020 1 790 79 78 GLU CB C 33.853 0.020 1 791 79 78 GLU CG C 36.106 0.020 1 792 79 78 GLU N N 125.833 0.020 1 793 80 79 ALA H H 7.722 0.010 1 794 80 79 ALA HA H 3.800 0.010 1 795 80 79 ALA HB H 0.191 0.010 1 796 80 79 ALA C C 175.416 0.020 1 797 80 79 ALA CA C 51.740 0.020 1 798 80 79 ALA CB C 22.026 0.020 1 799 80 79 ALA N N 122.067 0.020 1 800 81 80 GLN H H 7.862 0.010 1 801 81 80 GLN HA H 5.316 0.010 1 802 81 80 GLN HB2 H 1.702 0.010 1 803 81 80 GLN HB3 H 1.899 0.010 1 804 81 80 GLN HG2 H 2.053 0.010 1 805 81 80 GLN HG3 H 2.098 0.010 1 806 81 80 GLN C C 173.883 0.020 1 807 81 80 GLN CA C 54.793 0.020 1 808 81 80 GLN CB C 31.315 0.020 1 809 81 80 GLN CG C 33.986 0.020 1 810 81 80 GLN N N 120.923 0.020 1 811 82 81 VAL H H 8.841 0.010 1 812 82 81 VAL HA H 4.320 0.010 1 813 82 81 VAL HB H 1.610 0.010 1 814 82 81 VAL HG1 H -0.020 0.010 2 815 82 81 VAL HG2 H 0.571 0.010 1 816 82 81 VAL C C 172.592 0.020 1 817 82 81 VAL CA C 60.377 0.020 1 818 82 81 VAL CB C 34.932 0.020 1 819 82 81 VAL CG1 C 21.739 0.020 1 820 82 81 VAL CG2 C 21.265 0.020 1 821 82 81 VAL N N 124.439 0.020 1 822 83 82 ALA H H 8.295 0.010 1 823 83 82 ALA HA H 4.896 0.010 1 824 83 82 ALA HB H 1.007 0.010 1 825 83 82 ALA C C 175.988 0.020 1 826 83 82 ALA CA C 50.700 0.020 1 827 83 82 ALA CB C 20.644 0.020 1 828 83 82 ALA N N 130.736 0.020 1 829 84 83 PHE H H 9.015 0.010 1 830 84 83 PHE HA H 4.616 0.010 1 831 84 83 PHE HB2 H 2.823 0.010 1 832 84 83 PHE HB3 H 2.520 0.010 1 833 84 83 PHE HD1 H 6.965 0.010 1 834 84 83 PHE HD2 H 6.965 0.010 1 835 84 83 PHE C C 172.821 0.020 1 836 84 83 PHE CA C 53.788 0.020 1 837 84 83 PHE CB C 41.390 0.020 1 838 84 83 PHE CD1 C 130.629 0.020 1 839 84 83 PHE CD2 C 130.629 0.020 1 840 84 83 PHE N N 121.595 0.020 1 841 85 84 PRO HA H 4.580 0.010 1 842 85 84 PRO HB2 H 1.702 0.010 1 843 85 84 PRO HB3 H 2.048 0.010 1 844 85 84 PRO HD2 H 3.276 0.010 2 845 85 84 PRO HD3 H 3.276 0.010 2 846 85 84 PRO HG2 H 1.930 0.010 2 847 85 84 PRO HG3 H 1.930 0.010 2 848 85 84 PRO C C 177.361 0.020 1 849 85 84 PRO CA C 61.605 0.020 1 850 85 84 PRO CB C 31.675 0.020 1 851 85 84 PRO CD C 50.811 0.020 1 852 85 84 PRO CG C 26.460 0.020 1 853 86 85 TYR H H 7.976 0.010 1 854 86 85 TYR HA H 4.967 0.010 1 855 86 85 TYR HB2 H 2.440 0.010 1 856 86 85 TYR HB3 H 3.266 0.010 1 857 86 85 TYR HD1 H 6.875 0.010 1 858 86 85 TYR HD2 H 6.875 0.010 1 859 86 85 TYR HE1 H 6.680 0.010 1 860 86 85 TYR HE2 H 6.680 0.010 1 861 86 85 TYR C C 177.920 0.020 1 862 86 85 TYR CA C 57.339 0.020 1 863 86 85 TYR CB C 37.765 0.020 1 864 86 85 TYR CD1 C 131.458 0.020 1 865 86 85 TYR CD2 C 131.458 0.020 1 866 86 85 TYR CE1 C 118.279 0.020 1 867 86 85 TYR CE2 C 118.279 0.020 1 868 86 85 TYR N N 120.420 0.020 1 869 87 86 ALA H H 9.067 0.010 1 870 87 86 ALA HA H 4.102 0.010 1 871 87 86 ALA HB H 1.016 0.010 1 872 87 86 ALA C C 176.686 0.020 1 873 87 86 ALA CA C 52.564 0.020 1 874 87 86 ALA CB C 19.391 0.020 1 875 87 86 ALA N N 126.769 0.020 1 876 88 87 LYS H H 7.461 0.010 1 877 88 87 LYS HA H 4.247 0.010 1 878 88 87 LYS HB2 H 1.438 0.010 1 879 88 87 LYS HB3 H 1.711 0.010 1 880 88 87 LYS HD2 H 1.376 0.010 2 881 88 87 LYS HD3 H 1.376 0.010 2 882 88 87 LYS HE2 H 2.695 0.010 2 883 88 87 LYS HE3 H 2.695 0.010 2 884 88 87 LYS HG2 H 1.011 0.010 1 885 88 87 LYS HG3 H 1.058 0.010 1 886 88 87 LYS C C 173.699 0.020 1 887 88 87 LYS CA C 53.773 0.020 1 888 88 87 LYS CB C 34.843 0.020 1 889 88 87 LYS CD C 29.046 0.020 1 890 88 87 LYS CE C 41.749 0.020 1 891 88 87 LYS CG C 22.977 0.020 1 892 88 87 LYS N N 115.679 0.020 1 893 89 88 ALA H H 7.906 0.010 1 894 89 88 ALA HA H 3.921 0.010 1 895 89 88 ALA HB H 1.064 0.010 1 896 89 88 ALA C C 177.323 0.020 1 897 89 88 ALA CA C 52.739 0.020 1 898 89 88 ALA CB C 18.322 0.020 1 899 89 88 ALA N N 122.211 0.020 1 900 90 89 VAL H H 7.896 0.010 1 901 90 89 VAL HA H 3.754 0.010 1 902 90 89 VAL HB H 1.242 0.010 1 903 90 89 VAL HG1 H 0.130 0.010 2 904 90 89 VAL HG2 H 0.540 0.010 2 905 90 89 VAL C C 175.873 0.020 1 906 90 89 VAL CA C 62.017 0.020 1 907 90 89 VAL CB C 33.272 0.020 1 908 90 89 VAL CG1 C 20.841 0.020 1 909 90 89 VAL CG2 C 21.549 0.020 1 910 90 89 VAL N N 123.842 0.020 1 911 91 90 GLY H H 8.466 0.010 1 912 91 90 GLY HA2 H 4.237 0.010 1 913 91 90 GLY HA3 H 3.457 0.010 1 914 91 90 GLY C C 173.068 0.020 1 915 91 90 GLY CA C 44.882 0.020 1 916 91 90 GLY N N 115.237 0.020 1 917 92 91 GLU H H 7.139 0.010 1 918 92 91 GLU HA H 4.715 0.010 1 919 92 91 GLU HB2 H 1.825 0.010 2 920 92 91 GLU HB3 H 1.825 0.010 2 921 92 91 GLU HG2 H 2.026 0.010 2 922 92 91 GLU HG3 H 2.026 0.010 2 923 92 91 GLU C C 173.013 0.020 1 924 92 91 GLU CA C 53.699 0.020 1 925 92 91 GLU CB C 31.002 0.020 1 926 92 91 GLU CG C 35.590 0.020 1 927 92 91 GLU N N 119.773 0.020 1 928 93 92 PRO HA H 4.507 0.010 1 929 93 92 PRO HB2 H 2.018 0.010 1 930 93 92 PRO HB3 H 1.556 0.010 1 931 93 92 PRO HD2 H 3.440 0.010 2 932 93 92 PRO HD3 H 3.440 0.010 2 933 93 92 PRO HG2 H 1.863 0.010 2 934 93 92 PRO HG3 H 1.863 0.010 2 935 93 92 PRO C C 175.231 0.020 1 936 93 92 PRO CA C 62.928 0.020 1 937 93 92 PRO CB C 32.422 0.020 1 938 93 92 PRO CD C 50.894 0.020 1 939 93 92 PRO CG C 27.434 0.020 1 940 94 93 TYR H H 8.019 0.010 1 941 94 93 TYR HA H 4.844 0.010 1 942 94 93 TYR HB2 H 2.683 0.010 2 943 94 93 TYR HB3 H 2.683 0.010 2 944 94 93 TYR C C 172.287 0.020 1 945 94 93 TYR CA C 55.882 0.020 1 946 94 93 TYR CB C 41.303 0.020 1 947 94 93 TYR N N 116.912 0.020 1 948 95 94 LYS H H 8.181 0.010 1 949 95 94 LYS HA H 4.974 0.010 1 950 95 94 LYS HB2 H 1.631 0.010 2 951 95 94 LYS HB3 H 1.631 0.010 2 952 95 94 LYS HD2 H 1.359 0.010 2 953 95 94 LYS HD3 H 1.359 0.010 2 954 95 94 LYS HE2 H 2.703 0.010 2 955 95 94 LYS HE3 H 2.703 0.010 2 956 95 94 LYS HG2 H 1.247 0.010 2 957 95 94 LYS HG3 H 1.247 0.010 2 958 95 94 LYS C C 175.205 0.020 1 959 95 94 LYS CA C 53.986 0.020 1 960 95 94 LYS CB C 35.308 0.020 1 961 95 94 LYS CD C 28.374 0.020 1 962 95 94 LYS CE C 41.590 0.020 1 963 95 94 LYS CG C 24.214 0.020 1 964 95 94 LYS N N 119.916 0.020 1 965 96 95 LEU H H 8.874 0.010 1 966 96 95 LEU HA H 4.900 0.010 1 967 96 95 LEU HB2 H 1.472 0.010 1 968 96 95 LEU HB3 H 1.199 0.010 1 969 96 95 LEU HD1 H 0.339 0.010 2 970 96 95 LEU HD2 H 0.429 0.010 2 971 96 95 LEU HG H 1.241 0.010 1 972 96 95 LEU C C 174.427 0.020 1 973 96 95 LEU CA C 53.694 0.020 1 974 96 95 LEU CB C 46.017 0.020 1 975 96 95 LEU CD1 C 26.138 0.020 1 976 96 95 LEU CD2 C 24.971 0.020 1 977 96 95 LEU CG C 28.014 0.020 1 978 96 95 LEU N N 128.138 0.020 1 979 97 96 VAL H H 9.228 0.010 1 980 97 96 VAL HA H 4.582 0.010 1 981 97 96 VAL HB H 1.714 0.010 1 982 97 96 VAL HG1 H 0.673 0.010 2 983 97 96 VAL HG2 H 0.620 0.010 2 984 97 96 VAL C C 175.235 0.020 1 985 97 96 VAL CA C 61.962 0.020 1 986 97 96 VAL CB C 32.850 0.020 1 987 97 96 VAL CG1 C 20.576 0.020 1 988 97 96 VAL CG2 C 20.796 0.020 1 989 97 96 VAL N N 127.406 0.020 1 990 98 97 LEU H H 9.163 0.010 1 991 98 97 LEU HA H 5.217 0.010 1 992 98 97 LEU HB2 H 1.888 0.010 1 993 98 97 LEU HB3 H 1.491 0.010 1 994 98 97 LEU HD1 H 0.690 0.010 2 995 98 97 LEU HD2 H 0.759 0.010 2 996 98 97 LEU HG H 1.663 0.010 1 997 98 97 LEU C C 174.728 0.020 1 998 98 97 LEU CA C 52.906 0.020 1 999 98 97 LEU CB C 45.947 0.020 1 1000 98 97 LEU CD1 C 25.536 0.020 1 1001 98 97 LEU CD2 C 25.443 0.020 1 1002 98 97 LEU CG C 27.117 0.020 1 1003 98 97 LEU N N 132.615 0.020 1 1004 99 98 THR H H 9.355 0.010 1 1005 99 98 THR HA H 5.797 0.010 1 1006 99 98 THR HB H 3.605 0.010 1 1007 99 98 THR HG2 H 1.072 0.010 1 1008 99 98 THR C C 173.562 0.020 1 1009 99 98 THR CA C 61.301 0.020 1 1010 99 98 THR CB C 71.159 0.020 1 1011 99 98 THR CG2 C 21.457 0.020 1 1012 99 98 THR N N 124.620 0.020 1 1013 100 99 TYR H H 8.110 0.010 1 1014 100 99 TYR HA H 4.843 0.010 1 1015 100 99 TYR HB2 H 2.874 0.010 1 1016 100 99 TYR HB3 H 2.201 0.010 1 1017 100 99 TYR HD1 H 6.341 0.010 1 1018 100 99 TYR HD2 H 6.341 0.010 1 1019 100 99 TYR HE1 H 6.573 0.010 1 1020 100 99 TYR HE2 H 6.573 0.010 1 1021 100 99 TYR C C 172.980 0.020 1 1022 100 99 TYR CA C 55.533 0.020 1 1023 100 99 TYR CB C 38.859 0.020 1 1024 100 99 TYR CD1 C 133.516 0.020 1 1025 100 99 TYR CD2 C 133.516 0.020 1 1026 100 99 TYR CE1 C 117.280 0.020 1 1027 100 99 TYR CE2 C 117.280 0.020 1 1028 100 99 TYR N N 119.343 0.020 1 1029 101 100 GLN H H 7.613 0.010 1 1030 101 100 GLN HA H 4.953 0.010 1 1031 101 100 GLN HB2 H 1.563 0.010 2 1032 101 100 GLN HB3 H 1.563 0.010 2 1033 101 100 GLN HG2 H 2.142 0.010 2 1034 101 100 GLN HG3 H 2.142 0.010 2 1035 101 100 GLN C C 174.042 0.020 1 1036 101 100 GLN CA C 54.319 0.020 1 1037 101 100 GLN CB C 32.835 0.020 1 1038 101 100 GLN CG C 32.796 0.020 1 1039 101 100 GLN N N 118.130 0.020 1 1040 102 101 GLY H H 7.897 0.010 1 1041 102 101 GLY HA2 H 4.054 0.010 1 1042 102 101 GLY HA3 H 3.430 0.010 1 1043 102 101 GLY C C 169.565 0.020 1 1044 102 101 GLY CA C 45.955 0.020 1 1045 102 101 GLY N N 115.463 0.020 1 1046 103 102 SER H H 7.984 0.010 1 1047 103 102 SER HA H 5.110 0.010 1 1048 103 102 SER HB2 H 2.414 0.010 2 1049 103 102 SER HB3 H 2.414 0.010 2 1050 103 102 SER C C 171.829 0.020 1 1051 103 102 SER CA C 57.453 0.020 1 1052 103 102 SER CB C 68.453 0.020 1 1053 103 102 SER N N 112.593 0.020 1 1054 104 103 ALA H H 9.073 0.010 1 1055 104 103 ALA HA H 4.515 0.010 1 1056 104 103 ALA HB H 1.270 0.010 1 1057 104 103 ALA C C 179.956 0.020 1 1058 104 103 ALA CA C 49.946 0.020 1 1059 104 103 ALA CB C 20.963 0.020 1 1060 104 103 ALA N N 122.619 0.020 1 1061 105 104 GLU H H 8.834 0.010 1 1062 105 104 GLU HA H 4.141 0.010 1 1063 105 104 GLU HB2 H 1.971 0.010 1 1064 105 104 GLU HB3 H 1.726 0.010 1 1065 105 104 GLU HG2 H 2.093 0.010 1 1066 105 104 GLU HG3 H 2.269 0.010 1 1067 105 104 GLU C C 177.094 0.020 1 1068 105 104 GLU CA C 59.025 0.020 1 1069 105 104 GLU CB C 28.994 0.020 1 1070 105 104 GLU CG C 36.008 0.020 1 1071 105 104 GLU N N 126.491 0.020 1 1072 106 105 ALA H H 7.886 0.010 1 1073 106 105 ALA HA H 4.086 0.010 1 1074 106 105 ALA HB H 1.193 0.010 1 1075 106 105 ALA C C 177.285 0.020 1 1076 106 105 ALA CA C 53.452 0.020 1 1077 106 105 ALA CB C 18.780 0.020 1 1078 106 105 ALA N N 118.935 0.020 1 1079 107 106 GLY H H 7.882 0.010 1 1080 107 106 GLY HA2 H 4.276 0.010 1 1081 107 106 GLY HA3 H 3.833 0.010 1 1082 107 106 GLY C C 173.470 0.020 1 1083 107 106 GLY CA C 46.104 0.020 1 1084 107 106 GLY N N 104.786 0.020 1 1085 108 107 VAL H H 6.717 0.010 1 1086 108 107 VAL HA H 4.011 0.010 1 1087 108 107 VAL HB H 1.438 0.010 1 1088 108 107 VAL HG1 H 0.345 0.010 2 1089 108 107 VAL HG2 H 0.590 0.010 2 1090 108 107 VAL C C 172.173 0.020 1 1091 108 107 VAL CA C 61.120 0.020 1 1092 108 107 VAL CB C 35.891 0.020 1 1093 108 107 VAL CG1 C 20.392 0.020 1 1094 108 107 VAL CG2 C 20.861 0.020 1 1095 108 107 VAL N N 119.615 0.020 1 1096 109 108 CYS H H 8.041 0.010 1 1097 109 108 CYS HA H 4.686 0.010 1 1098 109 108 CYS HB2 H 1.596 0.010 2 1099 109 108 CYS HB3 H 1.596 0.010 2 1100 109 108 CYS C C 175.530 0.020 1 1101 109 108 CYS CA C 56.394 0.020 1 1102 109 108 CYS CB C 26.026 0.020 1 1103 109 108 CYS N N 129.407 0.020 1 1104 110 109 TYR H H 8.441 0.010 1 1105 110 109 TYR HA H 4.618 0.010 1 1106 110 109 TYR HB2 H 3.331 0.010 1 1107 110 109 TYR HB3 H 2.886 0.010 1 1108 110 109 TYR HD1 H 7.096 0.010 1 1109 110 109 TYR HD2 H 7.096 0.010 1 1110 110 109 TYR HE1 H 6.665 0.010 1 1111 110 109 TYR HE2 H 6.665 0.010 1 1112 110 109 TYR C C 173.050 0.020 1 1113 110 109 TYR CA C 56.919 0.020 1 1114 110 109 TYR CB C 37.165 0.020 1 1115 110 109 TYR CD1 C 131.936 0.020 1 1116 110 109 TYR CD2 C 131.936 0.020 1 1117 110 109 TYR CE1 C 119.186 0.020 1 1118 110 109 TYR CE2 C 119.186 0.020 1 1119 110 109 TYR N N 131.931 0.020 1 1120 112 111 PRO HA H 4.222 0.010 1 1121 112 111 PRO HB2 H 1.594 0.010 1 1122 112 111 PRO HB3 H 1.744 0.010 1 1123 112 111 PRO HD2 H 3.537 0.010 1 1124 112 111 PRO HD3 H 3.397 0.010 1 1125 112 111 PRO C C 175.721 0.020 1 1126 112 111 PRO CA C 62.579 0.020 1 1127 112 111 PRO CB C 31.438 0.020 1 1128 112 111 PRO CD C 49.966 0.020 1 1129 113 112 VAL H H 8.415 0.010 1 1130 113 112 VAL HA H 3.836 0.010 1 1131 113 112 VAL HB H 0.931 0.010 1 1132 113 112 VAL HG1 H 0.571 0.010 2 1133 113 112 VAL HG2 H 0.571 0.010 2 1134 113 112 VAL C C 172.936 0.020 1 1135 113 112 VAL CA C 60.911 0.020 1 1136 113 112 VAL CB C 34.843 0.020 1 1137 113 112 VAL CG1 C 21.204 0.020 1 1138 113 112 VAL CG2 C 21.204 0.020 1 1139 113 112 VAL N N 124.149 0.020 1 1140 114 113 ASP H H 7.696 0.010 1 1141 114 113 ASP HA H 5.440 0.010 1 1142 114 113 ASP HB2 H 2.040 0.010 1 1143 114 113 ASP HB3 H 2.277 0.010 1 1144 114 113 ASP C C 176.565 0.020 1 1145 114 113 ASP CA C 51.971 0.020 1 1146 114 113 ASP CB C 43.221 0.020 1 1147 114 113 ASP N N 122.083 0.020 1 1148 115 114 THR H H 9.301 0.010 1 1149 115 114 THR HA H 4.315 0.010 1 1150 115 114 THR HB H 3.806 0.010 1 1151 115 114 THR HG2 H 0.779 0.010 1 1152 115 114 THR C C 171.978 0.020 1 1153 115 114 THR CA C 62.342 0.020 1 1154 115 114 THR CB C 71.246 0.020 1 1155 115 114 THR CG2 C 23.350 0.020 1 1156 115 114 THR N N 121.136 0.020 1 1157 116 115 GLU H H 8.419 0.010 1 1158 116 115 GLU HA H 5.034 0.010 1 1159 116 115 GLU HB2 H 1.695 0.010 2 1160 116 115 GLU HB3 H 1.695 0.010 2 1161 116 115 GLU HG2 H 1.845 0.010 1 1162 116 115 GLU HG3 H 1.934 0.010 1 1163 116 115 GLU C C 174.805 0.020 1 1164 116 115 GLU CA C 54.770 0.020 1 1165 116 115 GLU CB C 32.399 0.020 1 1166 116 115 GLU CG C 36.618 0.020 1 1167 116 115 GLU N N 127.486 0.020 1 1168 117 116 PHE H H 9.229 0.010 1 1169 117 116 PHE HA H 4.557 0.010 1 1170 117 116 PHE HB2 H 2.430 0.010 1 1171 117 116 PHE HB3 H 2.323 0.010 1 1172 117 116 PHE HD1 H 6.944 0.010 1 1173 117 116 PHE HD2 H 6.944 0.010 1 1174 117 116 PHE HE1 H 6.656 0.010 1 1175 117 116 PHE HE2 H 6.656 0.010 1 1176 117 116 PHE HZ H 6.574 0.010 1 1177 117 116 PHE C C 173.876 0.020 1 1178 117 116 PHE CA C 56.354 0.020 1 1179 117 116 PHE CB C 42.796 0.020 1 1180 117 116 PHE CD1 C 132.553 0.020 1 1181 117 116 PHE CD2 C 132.553 0.020 1 1182 117 116 PHE CE1 C 129.667 0.020 1 1183 117 116 PHE CE2 C 129.667 0.020 1 1184 117 116 PHE CZ C 127.765 0.020 1 1185 117 116 PHE N N 121.576 0.020 1 1186 118 117 ASP H H 8.459 0.010 1 1187 118 117 ASP HA H 4.624 0.010 1 1188 118 117 ASP HB2 H 2.388 0.010 2 1189 118 117 ASP HB3 H 2.388 0.010 2 1190 118 117 ASP C C 173.557 0.020 1 1191 118 117 ASP CA C 53.699 0.020 1 1192 118 117 ASP CB C 41.408 0.020 1 1193 118 117 ASP N N 124.885 0.020 1 1194 119 118 ILE H H 8.065 0.010 1 1195 119 118 ILE HA H 3.269 0.010 1 1196 119 118 ILE HB H 0.221 0.010 1 1197 119 118 ILE HD1 H -0.372 0.010 1 1198 119 118 ILE HG12 H 0.009 0.010 2 1199 119 118 ILE HG13 H 0.009 0.010 2 1200 119 118 ILE HG2 H 0.267 0.010 1 1201 119 118 ILE C C 175.364 0.020 1 1202 119 118 ILE CA C 60.283 0.020 1 1203 119 118 ILE CB C 36.764 0.020 1 1204 119 118 ILE CD1 C 11.187 0.020 1 1205 119 118 ILE CG1 C 26.528 0.020 1 1206 119 118 ILE CG2 C 18.149 0.020 1 1207 119 118 ILE N N 125.208 0.020 1 1208 120 119 PHE H H 7.396 0.010 1 1209 120 119 PHE HA H 4.493 0.010 1 1210 120 119 PHE HB2 H 2.979 0.010 2 1211 120 119 PHE HB3 H 2.979 0.010 2 1212 120 119 PHE HD1 H 7.054 0.010 1 1213 120 119 PHE HD2 H 7.054 0.010 1 1214 120 119 PHE HE1 H 7.178 0.010 1 1215 120 119 PHE HE2 H 7.178 0.010 1 1216 120 119 PHE HZ H 7.120 0.010 1 1217 120 119 PHE C C 174.462 0.020 1 1218 120 119 PHE CA C 56.962 0.020 1 1219 120 119 PHE CB C 38.861 0.020 1 1220 120 119 PHE CD1 C 131.644 0.020 1 1221 120 119 PHE CD2 C 131.644 0.020 1 1222 120 119 PHE CE1 C 131.577 0.020 1 1223 120 119 PHE CE2 C 131.577 0.020 1 1224 120 119 PHE CZ C 129.559 0.020 1 1225 120 119 PHE N N 125.532 0.020 1 1226 121 120 GLY H H 7.375 0.010 1 1227 121 120 GLY HA2 H 4.058 0.010 1 1228 121 120 GLY HA3 H 3.670 0.010 1 1229 121 120 GLY C C 173.383 0.020 1 1230 121 120 GLY CA C 43.534 0.020 1 1231 121 120 GLY N N 110.419 0.020 1 1232 122 121 ASN H H 8.423 0.010 1 1233 122 121 ASN HA H 4.272 0.010 1 1234 122 121 ASN HB2 H 2.696 0.010 1 1235 122 121 ASN HB3 H 2.471 0.010 1 1236 122 121 ASN C C 176.026 0.020 1 1237 122 121 ASN CA C 53.699 0.020 1 1238 122 121 ASN CB C 37.986 0.020 1 1239 122 121 ASN N N 120.886 0.020 1 1240 123 122 GLY H H 8.477 0.010 1 1241 123 122 GLY HA2 H 4.248 0.010 1 1242 123 122 GLY HA3 H 3.703 0.010 1 1243 123 122 GLY C C 171.906 0.020 1 1244 123 122 GLY CA C 44.358 0.020 1 1245 123 122 GLY N N 108.836 0.020 1 1246 124 123 THR H H 8.106 0.010 1 1247 124 123 THR HA H 5.107 0.010 1 1248 124 123 THR HB H 3.678 0.010 1 1249 124 123 THR HG2 H 0.836 0.010 1 1250 124 123 THR C C 174.224 0.020 1 1251 124 123 THR CA C 61.469 0.020 1 1252 124 123 THR CB C 70.036 0.020 1 1253 124 123 THR CG2 C 21.581 0.020 1 1254 124 123 THR N N 116.997 0.020 1 1255 125 124 TYR H H 8.915 0.010 1 1256 125 124 TYR HA H 4.572 0.010 1 1257 125 124 TYR HB2 H 2.270 0.010 1 1258 125 124 TYR HB3 H 2.873 0.010 1 1259 125 124 TYR HD1 H 6.898 0.010 1 1260 125 124 TYR HD2 H 6.898 0.010 1 1261 125 124 TYR HE1 H 6.616 0.010 1 1262 125 124 TYR HE2 H 6.616 0.010 1 1263 125 124 TYR C C 173.728 0.020 1 1264 125 124 TYR CA C 57.332 0.020 1 1265 125 124 TYR CB C 41.652 0.020 1 1266 125 124 TYR CD1 C 133.248 0.020 1 1267 125 124 TYR CD2 C 133.248 0.020 1 1268 125 124 TYR CE1 C 117.648 0.020 1 1269 125 124 TYR CE2 C 117.648 0.020 1 1270 125 124 TYR N N 125.033 0.020 1 1271 126 125 HIS H H 8.680 0.010 1 1272 126 125 HIS HA H 5.120 0.010 1 1273 126 125 HIS HB2 H 2.777 0.010 1 1274 126 125 HIS HB3 H 3.201 0.010 1 1275 126 125 HIS HD2 H 7.025 0.010 1 1276 126 125 HIS CA C 53.274 0.020 1 1277 126 125 HIS CB C 31.127 0.020 1 1278 126 125 HIS CD2 C 119.658 0.020 1 1279 126 125 HIS N N 120.659 0.020 1 1280 127 126 PRO HA H 4.031 0.010 1 1281 127 126 PRO HB2 H 1.841 0.010 1 1282 127 126 PRO HB3 H 1.980 0.010 1 1283 127 126 PRO HD2 H 3.833 0.010 2 1284 127 126 PRO HD3 H 3.833 0.010 2 1285 127 126 PRO HG2 H 2.138 0.010 2 1286 127 126 PRO HG3 H 2.138 0.010 2 1287 127 126 PRO C C 176.394 0.020 1 1288 127 126 PRO CA C 62.928 0.020 1 1289 127 126 PRO CB C 32.024 0.020 1 1290 127 126 PRO CD C 50.759 0.020 1 1291 127 126 PRO CG C 27.860 0.020 1 1292 128 127 GLN H H 8.655 0.010 1 1293 128 127 GLN HA H 4.250 0.010 1 1294 128 127 GLN HB2 H 2.039 0.010 2 1295 128 127 GLN HB3 H 2.039 0.010 2 1296 128 127 GLN HG2 H 2.339 0.010 2 1297 128 127 GLN HG3 H 2.339 0.010 2 1298 128 127 GLN C C 175.547 0.020 1 1299 128 127 GLN CA C 55.882 0.020 1 1300 128 127 GLN CB C 29.430 0.020 1 1301 128 127 GLN CG C 33.839 0.020 1 1302 128 127 GLN N N 123.165 0.020 1 1303 129 128 THR H H 7.674 0.010 1 1304 129 128 THR HA H 4.009 0.010 1 1305 129 128 THR HB H 4.087 0.010 1 1306 129 128 THR HG2 H 0.995 0.010 1 1307 129 128 THR C C 179.078 0.020 1 1308 129 128 THR CA C 62.953 0.020 1 1309 129 128 THR CB C 70.810 0.020 1 1310 129 128 THR CG2 C 21.814 0.020 1 1311 129 128 THR N N 121.445 0.020 1 stop_ save_