data_15372 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Tick Carboxypeptidase Inhibitor ; _BMRB_accession_number 15372 _BMRB_flat_file_name bmr15372.str _Entry_type original _Submission_date 2007-07-10 _Accession_date 2007-07-10 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pantoja-Uceda David . . 2 Blanco 'Francisco J' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 404 "13C chemical shifts" 258 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-03 update BMRB 'complete entry citation' 2008-06-25 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The NMR Structure and Dynamics of the Two-Domain Tick Carboxypeptidase Inhibitor Reveal Flexibility in Its Free Form and Stiffness upon Binding to Human Carboxypeptidase B ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18558717 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pantoja-Uceda David . . 2 Arolas Joan . . 3 Garcia Pascal . . 4 Lopez-Hernandez Eva . . 5 Padro Daniel . . 6 Aviles Francesc . . 7 Blanco 'Francisco J' . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 47 _Journal_issue 27 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7066 _Page_last 7078 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TCI monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subnunit 1' $TCI 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_TCI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TCI _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; NECVSKGFGCLPQSDCPQEA RLSYGGCSTVCCDLSKLTGC KGKGGECNPLDRQCKELQAE SASCGKGQKCCVWLH ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 GLU 3 CYS 4 VAL 5 SER 6 LYS 7 GLY 8 PHE 9 GLY 10 CYS 11 LEU 12 PRO 13 GLN 14 SER 15 ASP 16 CYS 17 PRO 18 GLN 19 GLU 20 ALA 21 ARG 22 LEU 23 SER 24 TYR 25 GLY 26 GLY 27 CYS 28 SER 29 THR 30 VAL 31 CYS 32 CYS 33 ASP 34 LEU 35 SER 36 LYS 37 LEU 38 THR 39 GLY 40 CYS 41 LYS 42 GLY 43 LYS 44 GLY 45 GLY 46 GLU 47 CYS 48 ASN 49 PRO 50 LEU 51 ASP 52 ARG 53 GLN 54 CYS 55 LYS 56 GLU 57 LEU 58 GLN 59 ALA 60 GLU 61 SER 62 ALA 63 SER 64 CYS 65 GLY 66 LYS 67 GLY 68 GLN 69 LYS 70 CYS 71 CYS 72 VAL 73 TRP 74 LEU 75 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 BMRB 15729 TCI 100.00 75 100.00 100.00 3.76e-44 BMRB 15730 "intermediate IIIa of Tick Carboxypeptidase Inhibitor" 52.00 39 100.00 100.00 1.81e-17 BMRB 15731 "intermediate IIIb" 52.00 39 100.00 100.00 2.78e-17 PDB 1ZLH "Crystal Structure Of The Tick Carboxypeptidase Inhibitor In Complex With Bovine Carboxypeptidase A" 100.00 75 100.00 100.00 3.76e-44 PDB 1ZLI "Crystal Structure Of The Tick Carboxypeptidase Inhibitor In Complex With Human Carboxypeptidase B" 100.00 75 100.00 100.00 3.76e-44 PDB 2JTO "Solution Structure Of Tick Carboxypeptidase Inhibitor" 100.00 75 100.00 100.00 3.76e-44 PDB 2K2X "Solution Structure Of Tick Carboxypeptidase Inhibitor At Ph 3.5" 100.00 75 100.00 100.00 3.76e-44 PDB 2K2Y "Solution Structure Of The Folded Domain Of Intermediate Iiia Of Tick Carboxypeptidase Inhibitor" 52.00 39 100.00 100.00 1.81e-17 PDB 2K2Z "Solution Structure Of The Folded Domain Of Intermediate Iiib Of Tick Carboxypeptidase Inhibitor" 52.00 39 100.00 100.00 2.78e-17 PDB 3D4U "Bovine Thrombin-Activatable Fibrinolysis Inhibitor (Tafia) In Complex With Tick-Derived Carboxypeptidase Inhibitor." 98.67 74 100.00 100.00 7.05e-43 PDB 3LMS "Structure Of Human Activated Thrombin-Activatable Fibrinolys Inhibitor, Tafia, In Complex With Tick-Derived Funnelin Inh Tci." 98.67 74 100.00 100.00 7.05e-43 PDB 3OSL "Structure Of Bovine Thrombin-Activatable Fibrinolysis Inhibitor In Complex With Tick Carboxypeptidase Inhibitor" 98.67 74 100.00 100.00 7.05e-43 GB AAW72225 "carboxypeptidase inhibitor precursor [Rhipicephalus bursa]" 100.00 97 100.00 100.00 2.15e-45 SP Q5EPH2 "RecName: Full=Carboxypeptidase inhibitor; AltName: Full=TCI; Flags: Precursor" 100.00 97 100.00 100.00 2.15e-45 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TCI 'Rhipicephalus bursa' 67831 Eukaryota Metazoa Rhipicephalus bursa 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 $TCI 'recombinant technology' . Escherichia coli . pBAT-4-OmpA 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 $TCI 0.76 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TCI 0.7 mM '[U-100% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TCI 0.1 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 'febrary 205' loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_GARANT _Saveframe_category software _Name GARANT _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Bartels, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task 'chemical shift calculation' stop_ _Details . save_ save_MARS _Saveframe_category software _Name MARS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'MARS (Young-Sang Jung and Markus Zweckstetter)' . . stop_ loop_ _Task 'chemical shift calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details cryoprobe save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_HNHB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_HNCO_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HNCACB_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_C(CO)NH_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'dielectric constant' 78.4 . mM pH 5.6 . pH pressure 1 . atm temperature 298.0 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.00 DSS N 15 'methyl protons' ppm 0.00 . 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 C(CO)NH' stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'subnunit 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ASN HB2 H 3.080 0.02 2 2 1 1 ASN HB3 H 2.880 0.02 2 3 1 1 ASN HD21 H 7.646 0.02 2 4 1 1 ASN HD22 H 5.716 0.02 2 5 1 1 ASN C C 174.006 0.5 1 6 1 1 ASN CA C 53.509 0.5 1 7 1 1 ASN CB C 39.113 0.5 1 8 1 1 ASN N N 108.520 0.35 1 9 1 1 ASN ND2 N 111.481 0.35 1 10 2 2 GLU H H 8.981 0.02 1 11 2 2 GLU HA H 3.907 0.02 1 12 2 2 GLU HB2 H 2.022 0.02 2 13 2 2 GLU HB3 H 2.022 0.02 2 14 2 2 GLU HG2 H 2.232 0.02 2 15 2 2 GLU HG3 H 2.189 0.02 2 16 2 2 GLU C C 176.360 0.5 1 17 2 2 GLU CA C 60.304 0.5 1 18 2 2 GLU CB C 29.943 0.5 1 19 2 2 GLU CG C 36.897 0.5 1 20 2 2 GLU N N 130.121 0.35 1 21 3 3 CYS H H 8.621 0.02 1 22 3 3 CYS HA H 4.007 0.02 1 23 3 3 CYS HB2 H 3.238 0.02 2 24 3 3 CYS HB3 H 3.063 0.02 2 25 3 3 CYS C C 175.872 0.5 1 26 3 3 CYS CA C 60.878 0.5 1 27 3 3 CYS CB C 40.833 0.5 1 28 3 3 CYS N N 117.819 0.35 1 29 4 4 VAL H H 7.452 0.02 1 30 4 4 VAL HA H 3.976 0.02 1 31 4 4 VAL HB H 1.711 0.02 1 32 4 4 VAL HG1 H 1.035 0.02 2 33 4 4 VAL HG2 H 0.971 0.02 2 34 4 4 VAL C C 181.462 0.5 1 35 4 4 VAL CA C 65.071 0.5 1 36 4 4 VAL CB C 32.769 0.5 1 37 4 4 VAL CG1 C 21.538 0.5 2 38 4 4 VAL CG2 C 23.408 0.5 2 39 4 4 VAL N N 117.425 0.35 1 40 5 5 SER H H 8.687 0.02 1 41 5 5 SER HA H 4.203 0.02 1 42 5 5 SER HB2 H 3.970 0.02 1 43 5 5 SER HB3 H 3.970 0.02 1 44 5 5 SER C C 176.180 0.5 1 45 5 5 SER CA C 62.908 0.5 1 46 5 5 SER N N 119.771 0.35 1 47 6 6 LYS H H 7.654 0.02 1 48 6 6 LYS HA H 4.107 0.02 1 49 6 6 LYS HB2 H 1.849 0.02 2 50 6 6 LYS HB3 H 1.680 0.02 2 51 6 6 LYS HG2 H 1.208 0.02 2 52 6 6 LYS HG3 H 0.912 0.02 2 53 6 6 LYS C C 175.319 0.5 1 54 6 6 LYS CA C 56.610 0.5 1 55 6 6 LYS CB C 33.052 0.5 1 56 6 6 LYS CD C 28.596 0.5 1 57 6 6 LYS CE C 42.670 0.5 1 58 6 6 LYS CG C 25.618 0.5 1 59 6 6 LYS N N 119.141 0.35 1 60 7 7 GLY H H 7.788 0.02 1 61 7 7 GLY HA2 H 3.845 0.02 2 62 7 7 GLY HA3 H 3.575 0.02 2 63 7 7 GLY C C 173.951 0.5 1 64 7 7 GLY CA C 44.937 0.5 1 65 7 7 GLY N N 105.308 0.35 1 66 8 8 PHE H H 7.653 0.02 1 67 8 8 PHE HA H 5.121 0.02 1 68 8 8 PHE HB2 H 3.632 0.02 2 69 8 8 PHE HB3 H 2.930 0.02 2 70 8 8 PHE HD1 H 7.210 0.02 3 71 8 8 PHE HD2 H 7.210 0.02 3 72 8 8 PHE HE1 H 7.294 0.02 3 73 8 8 PHE HE2 H 7.294 0.02 3 74 8 8 PHE C C 173.509 0.5 1 75 8 8 PHE CA C 56.464 0.5 1 76 8 8 PHE CB C 39.288 0.5 1 77 8 8 PHE N N 121.610 0.35 1 78 9 9 GLY H H 7.858 0.02 1 79 9 9 GLY HA2 H 4.598 0.02 2 80 9 9 GLY HA3 H 3.781 0.02 2 81 9 9 GLY C C 171.051 0.5 1 82 9 9 GLY CA C 45.064 0.5 1 83 9 9 GLY N N 104.009 0.35 1 84 10 10 CYS H H 8.568 0.02 1 85 10 10 CYS HA H 5.615 0.02 1 86 10 10 CYS HB2 H 3.058 0.02 2 87 10 10 CYS HB3 H 2.654 0.02 2 88 10 10 CYS C C 175.256 0.5 1 89 10 10 CYS CA C 52.817 0.5 1 90 10 10 CYS CB C 37.847 0.5 1 91 10 10 CYS N N 119.905 0.35 1 92 11 11 LEU H H 9.257 0.02 1 93 11 11 LEU HA H 4.971 0.02 1 94 11 11 LEU HB2 H 1.267 0.02 2 95 11 11 LEU HB3 H 1.526 0.02 2 96 11 11 LEU HD1 H 1.030 0.02 2 97 11 11 LEU HD2 H 0.881 0.02 2 98 11 11 LEU HG H 1.599 0.02 1 99 11 11 LEU N N 128.013 0.35 1 100 12 12 PRO HA H 4.362 0.02 1 101 12 12 PRO HB2 H 2.129 0.02 2 102 12 12 PRO HB3 H 1.850 0.02 2 103 12 12 PRO HD2 H 3.851 0.02 2 104 12 12 PRO HD3 H 3.636 0.02 2 105 12 12 PRO HG2 H 2.411 0.02 1 106 12 12 PRO HG3 H 2.411 0.02 1 107 12 12 PRO C C 177.869 0.5 1 108 12 12 PRO CA C 63.244 0.5 1 109 12 12 PRO CB C 32.812 0.5 1 110 12 12 PRO CD C 50.991 0.5 1 111 12 12 PRO CG C 28.686 0.5 1 112 13 13 GLN H H 9.295 0.02 1 113 13 13 GLN HA H 3.716 0.02 1 114 13 13 GLN HB2 H 2.064 0.02 2 115 13 13 GLN HB3 H 2.025 0.02 2 116 13 13 GLN HE21 H 6.957 0.02 2 117 13 13 GLN HE22 H 7.446 0.02 2 118 13 13 GLN HG2 H 2.414 0.02 2 119 13 13 GLN HG3 H 2.265 0.02 2 120 13 13 GLN C C 177.775 0.5 1 121 13 13 GLN CA C 60.778 0.5 1 122 13 13 GLN CB C 28.449 0.5 1 123 13 13 GLN CG C 34.721 0.5 1 124 13 13 GLN N N 123.453 0.35 1 125 13 13 GLN NE2 N 111.712 0.35 1 126 14 14 SER H H 8.253 0.02 1 127 14 14 SER HA H 4.014 0.02 1 128 14 14 SER HB2 H 3.915 0.02 2 129 14 14 SER HB3 H 3.794 0.02 2 130 14 14 SER C C 174.805 0.5 1 131 14 14 SER CA C 60.790 0.5 1 132 14 14 SER CB C 63.010 0.5 1 133 14 14 SER N N 110.942 0.35 1 134 15 15 ASP H H 7.709 0.02 1 135 15 15 ASP HA H 4.798 0.02 1 136 15 15 ASP HB2 H 2.865 0.02 2 137 15 15 ASP HB3 H 2.515 0.02 2 138 15 15 ASP C C 173.985 0.5 1 139 15 15 ASP CA C 54.493 0.5 1 140 15 15 ASP CB C 43.211 0.5 1 141 15 15 ASP N N 119.678 0.35 1 142 16 16 CYS H H 7.352 0.02 1 143 16 16 CYS HA H 5.178 0.02 1 144 16 16 CYS HB2 H 3.134 0.02 2 145 16 16 CYS HB3 H 2.325 0.02 2 146 16 16 CYS N N 120.000 0.35 1 147 17 17 PRO HA H 4.460 0.02 1 148 17 17 PRO HB2 H 2.043 0.02 1 149 17 17 PRO HB3 H 2.043 0.02 1 150 17 17 PRO HD2 H 3.896 0.02 2 151 17 17 PRO HD3 H 3.506 0.02 2 152 17 17 PRO HG2 H 2.425 0.02 1 153 17 17 PRO HG3 H 2.425 0.02 1 154 17 17 PRO C C 176.709 0.5 1 155 17 17 PRO CA C 63.272 0.5 1 156 17 17 PRO CB C 32.899 0.5 1 157 17 17 PRO CD C 51.491 0.5 1 158 17 17 PRO CG C 27.584 0.5 1 159 18 18 GLN H H 8.822 0.02 1 160 18 18 GLN HA H 3.520 0.02 1 161 18 18 GLN HB2 H 2.008 0.02 2 162 18 18 GLN HB3 H 1.954 0.02 2 163 18 18 GLN HE21 H 6.891 0.02 2 164 18 18 GLN HE22 H 7.521 0.02 2 165 18 18 GLN HG2 H 2.420 0.02 2 166 18 18 GLN HG3 H 2.124 0.02 2 167 18 18 GLN C C 178.062 0.5 1 168 18 18 GLN CA C 60.724 0.5 1 169 18 18 GLN CB C 28.971 0.5 1 170 18 18 GLN CG C 33.705 0.5 1 171 18 18 GLN N N 121.193 0.35 1 172 19 19 GLU H H 9.579 0.02 1 173 19 19 GLU HA H 4.168 0.02 1 174 19 19 GLU HB2 H 2.067 0.02 2 175 19 19 GLU HB3 H 2.042 0.02 2 176 19 19 GLU HG2 H 2.306 0.02 2 177 19 19 GLU HG3 H 2.259 0.02 2 178 19 19 GLU C C 176.076 0.5 1 179 19 19 GLU CA C 58.927 0.5 1 180 19 19 GLU CB C 28.772 0.5 1 181 19 19 GLU CG C 36.404 0.5 1 182 19 19 GLU N N 116.364 0.35 1 183 20 20 ALA H H 8.301 0.02 1 184 20 20 ALA HA H 4.514 0.02 1 185 20 20 ALA HB H 1.492 0.02 1 186 20 20 ALA C C 175.218 0.5 1 187 20 20 ALA CA C 51.276 0.5 1 188 20 20 ALA CB C 20.551 0.5 1 189 20 20 ALA N N 122.364 0.35 1 190 21 21 ARG H H 7.111 0.02 1 191 21 21 ARG HA H 4.557 0.02 1 192 21 21 ARG HB2 H 1.783 0.02 2 193 21 21 ARG HB3 H 1.829 0.02 2 194 21 21 ARG HD2 H 3.223 0.02 2 195 21 21 ARG HD3 H 3.042 0.02 2 196 21 21 ARG HE H 6.956 0.02 1 197 21 21 ARG HG2 H 1.943 0.02 2 198 21 21 ARG HG3 H 1.483 0.02 2 199 21 21 ARG C C 176.420 0.5 1 200 21 21 ARG CA C 57.565 0.5 1 201 21 21 ARG CB C 31.129 0.5 1 202 21 21 ARG CD C 44.596 0.5 1 203 21 21 ARG CG C 28.689 0.5 1 204 21 21 ARG N N 119.064 0.35 1 205 21 21 ARG NE N 130.716 0.35 1 206 22 22 LEU H H 8.501 0.02 1 207 22 22 LEU HA H 4.594 0.02 1 208 22 22 LEU HB2 H 1.004 0.02 1 209 22 22 LEU HB3 H 1.004 0.02 1 210 22 22 LEU HD1 H 0.544 0.02 2 211 22 22 LEU HD2 H -0.025 0.02 2 212 22 22 LEU HG H 1.270 0.02 1 213 22 22 LEU C C 177.727 0.5 1 214 22 22 LEU CA C 52.987 0.5 1 215 22 22 LEU CB C 46.282 0.5 1 216 22 22 LEU N N 123.232 0.35 1 217 23 23 SER H H 8.327 0.02 1 218 23 23 SER HA H 4.311 0.02 1 219 23 23 SER HB2 H 3.758 0.02 2 220 23 23 SER HB3 H 3.698 0.02 2 221 23 23 SER C C 174.681 0.5 1 222 23 23 SER CA C 58.636 0.5 1 223 23 23 SER CB C 63.589 0.5 1 224 23 23 SER N N 115.174 0.35 1 225 24 24 TYR H H 6.036 0.02 1 226 24 24 TYR HA H 4.546 0.02 1 227 24 24 TYR HB2 H 3.057 0.02 2 228 24 24 TYR HB3 H 2.968 0.02 2 229 24 24 TYR HD1 H 7.144 0.02 1 230 24 24 TYR HD2 H 7.144 0.02 1 231 24 24 TYR HE1 H 6.892 0.02 1 232 24 24 TYR HE2 H 6.892 0.02 1 233 24 24 TYR C C 176.274 0.5 1 234 24 24 TYR CA C 57.589 0.5 1 235 24 24 TYR CB C 39.333 0.5 1 236 24 24 TYR N N 118.330 0.35 1 237 25 25 GLY H H 9.098 0.02 1 238 25 25 GLY HA2 H 4.410 0.02 2 239 25 25 GLY HA3 H 3.971 0.02 2 240 25 25 GLY C C 172.146 0.5 1 241 25 25 GLY CA C 45.208 0.5 1 242 25 25 GLY N N 109.486 0.35 1 243 26 26 GLY H H 8.127 0.02 1 244 26 26 GLY HA2 H 4.782 0.02 2 245 26 26 GLY HA3 H 3.538 0.02 2 246 26 26 GLY C C 175.468 0.5 1 247 26 26 GLY CA C 45.230 0.5 1 248 26 26 GLY N N 103.483 0.35 1 249 27 27 CYS H H 8.990 0.02 1 250 27 27 CYS HA H 5.025 0.02 1 251 27 27 CYS HB2 H 2.747 0.02 2 252 27 27 CYS HB3 H 2.654 0.02 2 253 27 27 CYS C C 175.970 0.5 1 254 27 27 CYS CA C 52.511 0.5 1 255 27 27 CYS CB C 37.726 0.5 1 256 27 27 CYS N N 118.929 0.35 1 257 28 28 SER H H 9.289 0.02 1 258 28 28 SER HA H 4.784 0.02 1 259 28 28 SER HB2 H 3.968 0.02 2 260 28 28 SER HB3 H 3.968 0.02 2 261 28 28 SER C C 175.284 0.5 1 262 28 28 SER CA C 60.432 0.5 1 263 28 28 SER CB C 63.091 0.5 1 264 28 28 SER N N 118.958 0.35 1 265 29 29 THR H H 6.905 0.02 1 266 29 29 THR HA H 4.370 0.02 1 267 29 29 THR HB H 4.369 0.02 1 268 29 29 THR HG2 H 1.141 0.02 1 269 29 29 THR C C 172.916 0.5 1 270 29 29 THR CA C 60.211 0.5 1 271 29 29 THR CB C 66.261 0.5 1 272 29 29 THR CG2 C 22.255 0.5 1 273 29 29 THR N N 112.054 0.35 1 274 30 30 VAL H H 8.444 0.02 1 275 30 30 VAL HA H 4.521 0.02 1 276 30 30 VAL HB H 2.181 0.02 1 277 30 30 VAL HG1 H 1.042 0.02 2 278 30 30 VAL HG2 H 0.941 0.02 2 279 30 30 VAL C C 172.259 0.5 1 280 30 30 VAL CA C 60.443 0.5 1 281 30 30 VAL CB C 35.400 0.5 1 282 30 30 VAL CG1 C 21.470 0.5 2 283 30 30 VAL N N 121.183 0.35 1 284 31 31 CYS H H 8.694 0.02 1 285 31 31 CYS HA H 5.040 0.02 1 286 31 31 CYS HB2 H 3.049 0.02 2 287 31 31 CYS HB3 H 2.909 0.02 2 288 31 31 CYS C C 172.576 0.5 1 289 31 31 CYS CA C 56.732 0.5 1 290 31 31 CYS CB C 38.456 0.5 1 291 31 31 CYS N N 124.921 0.35 1 292 32 32 CYS H H 9.791 0.02 1 293 32 32 CYS HA H 5.160 0.02 1 294 32 32 CYS HB2 H 3.084 0.02 2 295 32 32 CYS HB3 H 2.558 0.02 2 296 32 32 CYS C C 173.026 0.5 1 297 32 32 CYS CA C 55.951 0.5 1 298 32 32 CYS CB C 49.477 0.5 1 299 32 32 CYS N N 131.977 0.35 1 300 33 33 ASP H H 9.331 0.02 1 301 33 33 ASP HA H 4.909 0.02 1 302 33 33 ASP HB2 H 2.966 0.02 2 303 33 33 ASP HB3 H 2.226 0.02 2 304 33 33 ASP C C 176.025 0.5 1 305 33 33 ASP CA C 53.061 0.5 1 306 33 33 ASP CB C 39.773 0.5 1 307 33 33 ASP N N 126.220 0.35 1 308 34 34 LEU H H 7.947 0.02 1 309 34 34 LEU HA H 3.972 0.02 1 310 34 34 LEU HB2 H 1.957 0.02 2 311 34 34 LEU HB3 H 1.721 0.02 2 312 34 34 LEU HD1 H 0.964 0.02 2 313 34 34 LEU HD2 H 0.861 0.02 2 314 34 34 LEU HG H 1.870 0.02 1 315 34 34 LEU C C 179.100 0.5 1 316 34 34 LEU CA C 57.421 0.5 1 317 34 34 LEU CB C 40.894 0.5 1 318 34 34 LEU CD1 C 25.503 0.5 2 319 34 34 LEU CD2 C 23.381 0.5 2 320 34 34 LEU CG C 28.378 0.5 1 321 34 34 LEU N N 123.799 0.35 1 322 35 35 SER H H 8.493 0.02 1 323 35 35 SER HA H 4.359 0.02 1 324 35 35 SER HB2 H 4.069 0.02 1 325 35 35 SER HB3 H 4.069 0.02 1 326 35 35 SER C C 175.855 0.5 1 327 35 35 SER CA C 61.401 0.5 1 328 35 35 SER CB C 63.389 0.5 1 329 35 35 SER N N 114.769 0.35 1 330 36 36 LYS H H 7.670 0.02 1 331 36 36 LYS HA H 4.361 0.02 1 332 36 36 LYS HB2 H 2.038 0.02 2 333 36 36 LYS HB3 H 1.806 0.02 2 334 36 36 LYS HD2 H 1.597 0.02 1 335 36 36 LYS HD3 H 1.597 0.02 1 336 36 36 LYS HE2 H 3.007 0.02 1 337 36 36 LYS HE3 H 3.007 0.02 1 338 36 36 LYS HG2 H 1.489 0.02 2 339 36 36 LYS HG3 H 1.352 0.02 2 340 36 36 LYS C C 176.356 0.5 1 341 36 36 LYS CA C 56.352 0.5 1 342 36 36 LYS CB C 33.178 0.5 1 343 36 36 LYS CD C 29.616 0.5 1 344 36 36 LYS CE C 42.850 0.5 1 345 36 36 LYS CG C 25.875 0.5 1 346 36 36 LYS N N 120.381 0.35 1 347 37 37 LEU H H 7.406 0.02 1 348 37 37 LEU HA H 4.508 0.02 1 349 37 37 LEU HB2 H 1.794 0.02 2 350 37 37 LEU HB3 H 1.612 0.02 2 351 37 37 LEU HD1 H 0.972 0.02 2 352 37 37 LEU HD2 H 0.856 0.02 2 353 37 37 LEU HG H 1.789 0.02 1 354 37 37 LEU C C 176.769 0.5 1 355 37 37 LEU CA C 54.704 0.5 1 356 37 37 LEU CB C 42.242 0.5 1 357 37 37 LEU CD1 C 23.300 0.5 2 358 37 37 LEU CG C 26.736 0.5 1 359 37 37 LEU N N 119.448 0.35 1 360 38 38 THR H H 7.914 0.02 1 361 38 38 THR HA H 4.522 0.02 1 362 38 38 THR HB H 4.267 0.02 1 363 38 38 THR HG2 H 1.229 0.02 1 364 38 38 THR C C 175.706 0.5 1 365 38 38 THR CA C 61.167 0.5 1 366 38 38 THR CB C 71.530 0.5 1 367 38 38 THR CG2 C 22.088 0.5 1 368 38 38 THR N N 111.327 0.35 1 369 39 39 GLY H H 8.539 0.02 1 370 39 39 GLY HA2 H 4.083 0.02 2 371 39 39 GLY HA3 H 3.987 0.02 2 372 39 39 GLY C C 174.305 0.5 1 373 39 39 GLY CA C 46.097 0.5 1 374 39 39 GLY N N 110.116 0.35 1 375 40 40 CYS H H 7.959 0.02 1 376 40 40 CYS HA H 3.933 0.02 1 377 40 40 CYS HB2 H 2.974 0.02 2 378 40 40 CYS HB3 H 2.659 0.02 2 379 40 40 CYS C C 176.285 0.5 1 380 40 40 CYS CA C 59.324 0.5 1 381 40 40 CYS CB C 38.632 0.5 1 382 40 40 CYS N N 117.472 0.35 1 383 41 41 LYS H H 8.493 0.02 1 384 41 41 LYS HA H 4.389 0.02 1 385 41 41 LYS HB2 H 1.834 0.02 1 386 41 41 LYS HB3 H 1.834 0.02 1 387 41 41 LYS HG2 H 1.551 0.02 1 388 41 41 LYS HG3 H 1.551 0.02 1 389 41 41 LYS C C 180.907 0.5 1 390 41 41 LYS CA C 58.937 0.5 1 391 41 41 LYS CB C 32.340 0.5 1 392 41 41 LYS CD C 29.772 0.5 1 393 41 41 LYS CE C 42.254 0.5 1 394 41 41 LYS CG C 25.167 0.5 1 395 41 41 LYS N N 118.794 0.35 1 396 42 42 GLY H H 7.846 0.02 1 397 42 42 GLY HA2 H 3.949 0.02 2 398 42 42 GLY HA3 H 3.672 0.02 2 399 42 42 GLY C C 174.604 0.5 1 400 42 42 GLY CA C 47.000 0.5 1 401 42 42 GLY N N 107.634 0.35 1 402 43 43 LYS H H 7.283 0.02 1 403 43 43 LYS HA H 4.455 0.02 1 404 43 43 LYS HB2 H 2.056 0.02 2 405 43 43 LYS HB3 H 1.602 0.02 2 406 43 43 LYS HE2 H 2.962 0.02 1 407 43 43 LYS HE3 H 2.962 0.02 1 408 43 43 LYS HG2 H 1.426 0.02 1 409 43 43 LYS HG3 H 1.426 0.02 1 410 43 43 LYS C C 176.289 0.5 1 411 43 43 LYS CA C 54.671 0.5 1 412 43 43 LYS CB C 32.545 0.5 1 413 43 43 LYS CD C 28.427 0.5 1 414 43 43 LYS CE C 42.898 0.5 1 415 43 43 LYS CG C 24.997 0.5 1 416 43 43 LYS N N 117.605 0.35 1 417 44 44 GLY H H 7.852 0.02 1 418 44 44 GLY HA2 H 4.226 0.02 2 419 44 44 GLY HA3 H 3.852 0.02 2 420 44 44 GLY C C 174.885 0.5 1 421 44 44 GLY CA C 45.887 0.5 1 422 44 44 GLY N N 106.353 0.35 1 423 45 45 GLY H H 8.094 0.02 1 424 45 45 GLY HA2 H 4.725 0.02 2 425 45 45 GLY HA3 H 3.267 0.02 2 426 45 45 GLY C C 172.289 0.5 1 427 45 45 GLY CA C 44.658 0.5 1 428 45 45 GLY N N 108.196 0.35 1 429 46 46 GLU H H 9.027 0.02 1 430 46 46 GLU HA H 4.576 0.02 1 431 46 46 GLU HB2 H 1.935 0.02 2 432 46 46 GLU HB3 H 1.873 0.02 2 433 46 46 GLU HG2 H 2.243 0.02 2 434 46 46 GLU HG3 H 2.173 0.02 2 435 46 46 GLU C C 176.927 0.5 1 436 46 46 GLU CA C 55.005 0.5 1 437 46 46 GLU CB C 34.776 0.5 1 438 46 46 GLU CG C 36.686 0.5 1 439 46 46 GLU N N 117.227 0.35 1 440 47 47 CYS H H 9.464 0.02 1 441 47 47 CYS HA H 5.363 0.02 1 442 47 47 CYS HB2 H 3.072 0.02 2 443 47 47 CYS HB3 H 2.845 0.02 2 444 47 47 CYS C C 174.559 0.5 1 445 47 47 CYS CA C 55.568 0.5 1 446 47 47 CYS CB C 37.623 0.5 1 447 47 47 CYS N N 129.581 0.35 1 448 48 48 ASN H H 9.791 0.02 1 449 48 48 ASN HA H 5.281 0.02 1 450 48 48 ASN HB2 H 2.593 0.02 2 451 48 48 ASN HB3 H 2.435 0.02 2 452 48 48 ASN HD21 H 6.761 0.02 2 453 48 48 ASN HD22 H 7.986 0.02 2 454 48 48 ASN N N 125.864 0.35 1 455 48 48 ASN ND2 N 112.547 0.35 1 456 49 49 PRO HA H 4.725 0.02 1 457 49 49 PRO HB2 H 2.126 0.02 1 458 49 49 PRO HB3 H 2.129 0.02 2 459 49 49 PRO HD2 H 3.939 0.02 2 460 49 49 PRO HD3 H 3.643 0.02 2 461 49 49 PRO HG2 H 2.518 0.02 1 462 49 49 PRO HG3 H 2.518 0.02 1 463 49 49 PRO C C 176.910 0.5 1 464 49 49 PRO CA C 63.224 0.5 1 465 49 49 PRO CB C 33.044 0.5 1 466 49 49 PRO CD C 50.944 0.5 1 467 49 49 PRO CG C 28.354 0.5 1 468 50 50 LEU H H 7.464 0.02 1 469 50 50 LEU HA H 3.636 0.02 1 470 50 50 LEU HB2 H 1.615 0.02 2 471 50 50 LEU HB3 H 1.491 0.02 2 472 50 50 LEU HD1 H 0.888 0.02 2 473 50 50 LEU HD2 H 0.745 0.02 2 474 50 50 LEU HG H 1.491 0.02 1 475 50 50 LEU C C 177.206 0.5 1 476 50 50 LEU CA C 58.112 0.5 1 477 50 50 LEU CB C 42.404 0.5 1 478 50 50 LEU CD1 C 25.447 0.5 2 479 50 50 LEU CD2 C 23.312 0.5 2 480 50 50 LEU CG C 27.038 0.5 1 481 50 50 LEU N N 117.740 0.35 1 482 51 51 ASP H H 8.163 0.02 1 483 51 51 ASP HA H 4.403 0.02 1 484 51 51 ASP HB2 H 2.783 0.02 2 485 51 51 ASP HB3 H 2.579 0.02 2 486 51 51 ASP C C 176.581 0.5 1 487 51 51 ASP CA C 54.242 0.5 1 488 51 51 ASP CB C 40.235 0.5 1 489 51 51 ASP N N 113.374 0.35 1 490 52 52 ARG H H 7.556 0.02 1 491 52 52 ARG HA H 4.188 0.02 1 492 52 52 ARG HB2 H 1.859 0.02 2 493 52 52 ARG HB3 H 1.758 0.02 2 494 52 52 ARG HD2 H 3.344 0.02 2 495 52 52 ARG HD3 H 3.284 0.02 2 496 52 52 ARG HE H 7.331 0.02 1 497 52 52 ARG HG2 H 1.801 0.02 2 498 52 52 ARG HG3 H 1.661 0.02 2 499 52 52 ARG C C 176.052 0.5 1 500 52 52 ARG CA C 55.875 0.5 1 501 52 52 ARG CB C 31.039 0.5 1 502 52 52 ARG CD C 43.058 0.5 1 503 52 52 ARG CG C 27.371 0.5 1 504 52 52 ARG N N 121.820 0.35 1 505 52 52 ARG NE N 132.294 0.35 1 506 53 53 GLN H H 8.962 0.02 1 507 53 53 GLN HA H 4.485 0.02 1 508 53 53 GLN HB2 H 2.066 0.02 1 509 53 53 GLN HB3 H 2.066 0.02 1 510 53 53 GLN HE21 H 6.833 0.02 2 511 53 53 GLN HE22 H 7.508 0.02 2 512 53 53 GLN HG2 H 2.424 0.02 2 513 53 53 GLN HG3 H 2.361 0.02 2 514 53 53 GLN C C 175.141 0.5 1 515 53 53 GLN CA C 56.006 0.5 1 516 53 53 GLN CB C 28.080 0.5 1 517 53 53 GLN CG C 34.040 0.5 1 518 53 53 GLN N N 127.783 0.35 1 519 53 53 GLN NE2 N 112.169 0.35 1 520 54 54 CYS H H 8.067 0.02 1 521 54 54 CYS HA H 4.758 0.02 1 522 54 54 CYS HB2 H 3.058 0.02 2 523 54 54 CYS HB3 H 2.788 0.02 2 524 54 54 CYS C C 171.469 0.5 1 525 54 54 CYS CA C 54.032 0.5 1 526 54 54 CYS CB C 43.805 0.5 1 527 54 54 CYS N N 120.676 0.35 1 528 55 55 LYS H H 8.666 0.02 1 529 55 55 LYS HA H 4.272 0.02 1 530 55 55 LYS HB2 H 1.823 0.02 2 531 55 55 LYS HB3 H 1.647 0.02 2 532 55 55 LYS HD2 H 1.577 0.02 1 533 55 55 LYS HD3 H 1.577 0.02 1 534 55 55 LYS HE2 H 2.944 0.02 1 535 55 55 LYS HE3 H 2.944 0.02 1 536 55 55 LYS HG2 H 1.340 0.02 2 537 55 55 LYS HG3 H 1.204 0.02 2 538 55 55 LYS C C 173.031 0.5 1 539 55 55 LYS CA C 56.356 0.5 1 540 55 55 LYS CB C 31.689 0.5 1 541 55 55 LYS CD C 29.702 0.5 1 542 55 55 LYS CE C 42.368 0.5 1 543 55 55 LYS CG C 24.872 0.5 1 544 55 55 LYS N N 123.037 0.35 1 545 56 56 GLU H H 8.454 0.02 1 546 56 56 GLU HA H 4.744 0.02 1 547 56 56 GLU HB2 H 1.875 0.02 2 548 56 56 GLU HB3 H 1.840 0.02 2 549 56 56 GLU HG2 H 2.178 0.02 1 550 56 56 GLU HG3 H 2.178 0.02 1 551 56 56 GLU C C 177.082 0.5 1 552 56 56 GLU CA C 55.389 0.5 1 553 56 56 GLU CB C 31.747 0.5 1 554 56 56 GLU CG C 36.612 0.5 1 555 56 56 GLU N N 129.319 0.35 1 556 57 57 LEU H H 8.648 0.02 1 557 57 57 LEU HA H 4.587 0.02 1 558 57 57 LEU HB2 H 1.540 0.02 2 559 57 57 LEU HB3 H 1.201 0.02 2 560 57 57 LEU HD1 H 0.813 0.02 2 561 57 57 LEU HD2 H 0.784 0.02 2 562 57 57 LEU HG H 1.420 0.02 1 563 57 57 LEU C C 176.109 0.5 1 564 57 57 LEU CA C 53.125 0.5 1 565 57 57 LEU CB C 40.818 0.5 1 566 57 57 LEU CD1 C 24.740 0.5 2 567 57 57 LEU CG C 27.621 0.5 1 568 57 57 LEU N N 129.908 0.35 1 569 58 58 GLN H H 8.080 0.02 1 570 58 58 GLN HA H 3.967 0.02 1 571 58 58 GLN HB2 H 2.077 0.02 2 572 58 58 GLN HB3 H 1.968 0.02 2 573 58 58 GLN HE21 H 6.827 0.02 2 574 58 58 GLN HE22 H 7.587 0.02 2 575 58 58 GLN HG2 H 2.381 0.02 1 576 58 58 GLN HG3 H 2.381 0.02 1 577 58 58 GLN C C 178.413 0.5 1 578 58 58 GLN CA C 60.633 0.5 1 579 58 58 GLN CB C 28.800 0.5 1 580 58 58 GLN CG C 34.295 0.5 1 581 58 58 GLN N N 122.793 0.35 1 582 58 58 GLN NE2 N 111.783 0.35 1 583 59 59 ALA H H 8.919 0.02 1 584 59 59 ALA HA H 4.165 0.02 1 585 59 59 ALA HB H 1.425 0.02 1 586 59 59 ALA C C 178.491 0.5 1 587 59 59 ALA CA C 54.806 0.5 1 588 59 59 ALA CB C 19.061 0.5 1 589 59 59 ALA N N 120.162 0.35 1 590 60 60 GLU H H 7.586 0.02 1 591 60 60 GLU HA H 4.979 0.02 1 592 60 60 GLU HB2 H 1.707 0.02 2 593 60 60 GLU HB3 H 2.032 0.02 2 594 60 60 GLU HG2 H 2.099 0.02 1 595 60 60 GLU HG3 H 2.099 0.02 1 596 60 60 GLU C C 179.093 0.5 1 597 60 60 GLU CA C 54.679 0.5 1 598 60 60 GLU CB C 30.933 0.5 1 599 60 60 GLU CG C 35.249 0.5 1 600 60 60 GLU N N 111.041 0.35 1 601 61 61 SER H H 7.948 0.02 1 602 61 61 SER HA H 4.106 0.02 1 603 61 61 SER HB2 H 4.167 0.02 1 604 61 61 SER HB3 H 4.167 0.02 1 605 61 61 SER C C 176.082 0.5 1 606 61 61 SER CA C 63.868 0.5 1 607 61 61 SER CB C 62.896 0.5 1 608 61 61 SER N N 121.725 0.35 1 609 62 62 ALA H H 8.874 0.02 1 610 62 62 ALA HA H 4.219 0.02 1 611 62 62 ALA HB H 1.441 0.02 1 612 62 62 ALA C C 179.966 0.5 1 613 62 62 ALA CA C 55.189 0.5 1 614 62 62 ALA CB C 17.658 0.5 1 615 62 62 ALA N N 124.831 0.35 1 616 63 63 SER H H 7.825 0.02 1 617 63 63 SER HA H 4.353 0.02 1 618 63 63 SER HB2 H 4.192 0.02 1 619 63 63 SER HB3 H 4.192 0.02 1 620 63 63 SER C C 175.627 0.5 1 621 63 63 SER CA C 60.785 0.5 1 622 63 63 SER CB C 64.097 0.5 1 623 63 63 SER N N 113.211 0.35 1 624 64 64 CYS H H 7.761 0.02 1 625 64 64 CYS HA H 4.736 0.02 1 626 64 64 CYS HB2 H 3.052 0.02 2 627 64 64 CYS HB3 H 2.869 0.02 2 628 64 64 CYS C C 174.994 0.5 1 629 64 64 CYS CA C 55.364 0.5 1 630 64 64 CYS CB C 38.530 0.5 1 631 64 64 CYS N N 119.991 0.35 1 632 65 65 GLY H H 7.520 0.02 1 633 65 65 GLY HA2 H 4.212 0.02 2 634 65 65 GLY HA3 H 3.863 0.02 2 635 65 65 GLY C C 172.915 0.5 1 636 65 65 GLY CA C 44.366 0.5 1 637 65 65 GLY N N 106.807 0.35 1 638 66 66 LYS H H 8.267 0.02 1 639 66 66 LYS HA H 4.081 0.02 1 640 66 66 LYS HB2 H 1.807 0.02 2 641 66 66 LYS HB3 H 1.764 0.02 2 642 66 66 LYS HG2 H 1.505 0.02 2 643 66 66 LYS HG3 H 1.418 0.02 2 644 66 66 LYS C C 178.702 0.5 1 645 66 66 LYS CA C 58.241 0.5 1 646 66 66 LYS CB C 32.641 0.5 1 647 66 66 LYS CD C 29.624 0.5 1 648 66 66 LYS CE C 42.398 0.5 1 649 66 66 LYS CG C 24.841 0.5 1 650 66 66 LYS N N 119.181 0.35 1 651 67 67 GLY H H 9.284 0.02 1 652 67 67 GLY HA2 H 4.192 0.02 2 653 67 67 GLY HA3 H 3.696 0.02 2 654 67 67 GLY C C 173.817 0.5 1 655 67 67 GLY CA C 45.935 0.5 1 656 67 67 GLY N N 112.948 0.35 1 657 68 68 GLN H H 7.793 0.02 1 658 68 68 GLN HA H 5.158 0.02 1 659 68 68 GLN HB2 H 1.894 0.02 2 660 68 68 GLN HB3 H 1.737 0.02 2 661 68 68 GLN HE21 H 6.484 0.02 2 662 68 68 GLN HE22 H 7.250 0.02 2 663 68 68 GLN HG2 H 2.145 0.02 2 664 68 68 GLN HG3 H 1.852 0.02 2 665 68 68 GLN C C 173.101 0.5 1 666 68 68 GLN CA C 54.658 0.5 1 667 68 68 GLN CB C 34.783 0.5 1 668 68 68 GLN N N 118.408 0.35 1 669 68 68 GLN NE2 N 109.994 0.35 1 670 69 69 LYS H H 9.464 0.02 1 671 69 69 LYS HA H 4.665 0.02 1 672 69 69 LYS HB2 H 1.838 0.02 2 673 69 69 LYS HB3 H 1.732 0.02 2 674 69 69 LYS HG2 H 1.611 0.02 2 675 69 69 LYS HG3 H 1.491 0.02 2 676 69 69 LYS C C 172.805 0.5 1 677 69 69 LYS CA C 53.947 0.5 1 678 69 69 LYS CB C 36.169 0.5 1 679 69 69 LYS N N 115.158 0.35 1 680 70 70 CYS H H 9.132 0.02 1 681 70 70 CYS HA H 4.886 0.02 1 682 70 70 CYS HB2 H 3.277 0.02 2 683 70 70 CYS HB3 H 2.512 0.02 2 684 70 70 CYS C C 173.966 0.5 1 685 70 70 CYS CA C 55.275 0.5 1 686 70 70 CYS CB C 38.909 0.5 1 687 70 70 CYS N N 121.865 0.35 1 688 71 71 CYS H H 8.786 0.02 1 689 71 71 CYS HA H 5.069 0.02 1 690 71 71 CYS HB2 H 2.729 0.02 2 691 71 71 CYS HB3 H 2.353 0.02 2 692 71 71 CYS C C 173.672 0.5 1 693 71 71 CYS CA C 53.513 0.5 1 694 71 71 CYS CB C 41.076 0.5 1 695 71 71 CYS N N 127.839 0.35 1 696 72 72 VAL H H 8.485 0.02 1 697 72 72 VAL HA H 4.255 0.02 1 698 72 72 VAL HB H 1.870 0.02 1 699 72 72 VAL HG1 H 0.808 0.02 2 700 72 72 VAL HG2 H 0.789 0.02 2 701 72 72 VAL C C 174.816 0.5 1 702 72 72 VAL CA C 61.653 0.5 1 703 72 72 VAL CB C 34.204 0.5 1 704 72 72 VAL CG1 C 21.412 0.5 2 705 72 72 VAL N N 117.742 0.35 1 706 73 73 TRP H H 8.700 0.02 1 707 73 73 TRP HA H 4.857 0.02 1 708 73 73 TRP HB2 H 3.298 0.02 2 709 73 73 TRP HB3 H 2.994 0.02 2 710 73 73 TRP HD1 H 7.165 0.02 1 711 73 73 TRP HE1 H 10.050 0.02 1 712 73 73 TRP HE3 H 7.696 0.02 1 713 73 73 TRP HH2 H 7.327 0.02 1 714 73 73 TRP HZ2 H 7.329 0.02 1 715 73 73 TRP HZ3 H 7.115 0.02 1 716 73 73 TRP C C 175.663 0.5 1 717 73 73 TRP CA C 56.631 0.5 1 718 73 73 TRP CB C 30.661 0.5 1 719 73 73 TRP N N 126.523 0.35 1 720 73 73 TRP NE1 N 128.774 0.35 1 721 74 74 LEU H H 8.296 0.02 1 722 74 74 LEU HA H 4.359 0.02 1 723 74 74 LEU HB2 H 1.615 0.02 2 724 74 74 LEU HB3 H 1.561 0.02 2 725 74 74 LEU HD1 H 0.910 0.02 2 726 74 74 LEU HD2 H 0.850 0.02 2 727 74 74 LEU HG H 1.560 0.02 1 728 74 74 LEU C C 176.243 0.5 1 729 74 74 LEU CA C 55.486 0.5 1 730 74 74 LEU CB C 42.568 0.5 1 731 74 74 LEU CD1 C 25.106 0.5 2 732 74 74 LEU CD2 C 23.722 0.5 2 733 74 74 LEU CG C 27.273 0.5 1 734 74 74 LEU N N 124.477 0.35 1 735 75 75 HIS H H 7.977 0.02 1 736 75 75 HIS HA H 4.428 0.02 1 737 75 75 HIS HB2 H 3.150 0.02 2 738 75 75 HIS HB3 H 3.031 0.02 2 739 75 75 HIS HE2 H 8.323 0.02 3 740 75 75 HIS HE1 H 8.323 0.02 3 741 75 75 HIS HD2 H 6.940 0.02 3 742 75 75 HIS HD1 H 6.940 0.02 3 743 75 75 HIS N N 124.219 0.35 1 stop_ save_