data_18485 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a monomeric truncated mutant of Trypanosoma brucei 1-C-Grx1 ; _BMRB_accession_number 18485 _BMRB_flat_file_name bmr18485.str _Entry_type original _Submission_date 2012-05-29 _Accession_date 2012-05-29 _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 Bellanda Massimo . . 2 Pavan Carlo . . 3 Gesiot Lorenzo . . 4 Comini Marcelo . . 5 Manta Bruno . . 6 Mammi Stefano . . 7 Sturlese Mattia . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 662 "13C chemical shifts" 496 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-06-11 update BMRB 'update entry citation' 2013-04-18 update BMRB 'update entry citation' 2013-04-02 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Iron-sulfur cluster binding by mitochondrial monothiol glutaredoxin-1 of Trypanosoma brucei: molecular basis of iron-sulfur cluster coordination and relevance for parasite infectivity' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23259530 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Manta Bruno . . 2 Pavan Carlo . . 3 Sturlese Mattia . . 4 Medeiros Andrea . . 5 Crispo Martina . . 6 Berndt Carsten . . 7 Krauth-Siegel R. Luise . 8 Bellanda Massimo . . 9 Comini Marcelo A. . stop_ _Journal_abbreviation 'Antioxid. Redox Signal.' _Journal_name_full 'Antioxidants and Redox Signaling' _Journal_volume 19 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 665 _Page_last 682 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Tb 1-C-Grx1 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Tb 1-C-Grx1 monomer' $Tb_1-C-Grx1_monomer 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_Tb_1-C-Grx1_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 1-C-Grx1 _Molecular_mass 12325.543 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; GAMVKKDIDDTIKSEDVVTF IKGLPEAPMCAYSKRMIDVL EALGLEYTSFDVLAHPVVRS YVKEVSEWPTIPQLFIKAEF VGGLDIVTKMLESGDLKKML RDKGITCRDL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 VAL 5 LYS 6 LYS 7 ASP 8 ILE 9 ASP 10 ASP 11 THR 12 ILE 13 LYS 14 SER 15 GLU 16 ASP 17 VAL 18 VAL 19 THR 20 PHE 21 ILE 22 LYS 23 GLY 24 LEU 25 PRO 26 GLU 27 ALA 28 PRO 29 MET 30 CYS 31 ALA 32 TYR 33 SER 34 LYS 35 ARG 36 MET 37 ILE 38 ASP 39 VAL 40 LEU 41 GLU 42 ALA 43 LEU 44 GLY 45 LEU 46 GLU 47 TYR 48 THR 49 SER 50 PHE 51 ASP 52 VAL 53 LEU 54 ALA 55 HIS 56 PRO 57 VAL 58 VAL 59 ARG 60 SER 61 TYR 62 VAL 63 LYS 64 GLU 65 VAL 66 SER 67 GLU 68 TRP 69 PRO 70 THR 71 ILE 72 PRO 73 GLN 74 LEU 75 PHE 76 ILE 77 LYS 78 ALA 79 GLU 80 PHE 81 VAL 82 GLY 83 GLY 84 LEU 85 ASP 86 ILE 87 VAL 88 THR 89 LYS 90 MET 91 LEU 92 GLU 93 SER 94 GLY 95 ASP 96 LEU 97 LYS 98 LYS 99 MET 100 LEU 101 ARG 102 ASP 103 LYS 104 GLY 105 ILE 106 THR 107 CYS 108 ARG 109 ASP 110 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-23 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 19736 1-C-Grx1 99.09 145 100.00 100.00 4.77e-71 PDB 2LTK "Solution Structure Of A Monomeric Truncated Mutant Of Trypanosoma Brucei 1-c-grx1" 100.00 110 100.00 100.00 3.09e-72 EMBL CAF02300 "mono-cysteine glutaredoxin [Trypanosoma brucei]" 99.09 184 100.00 100.00 1.46e-70 EMBL CBH14109 "glutaredoxin-like protein, putative [Trypanosoma brucei gambiense DAL972]" 99.09 212 100.00 100.00 2.46e-70 GB EAN76448 "glutaredoxin-like protein [Trypanosoma brucei brucei TREU927]" 99.09 213 100.00 100.00 2.62e-70 REF XP_011776380 "glutaredoxin-like protein, putative [Trypanosoma brucei gambiense DAL972]" 99.09 212 100.00 100.00 2.46e-70 REF XP_803662 "glutaredoxin-like protein [Trypanosoma brucei brucei TREU927]" 99.09 213 100.00 100.00 2.62e-70 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Tb_1-C-Grx1_monomer kinetoplastids 5691 Eukaryota . Trypanosoma brucei 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 $Tb_1-C-Grx1_monomer 'recombinant technology' . Escherichia coli 'BL21 (DE3)' PETM-20 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 $Tb_1-C-Grx1_monomer 1 mM '[U-13C; U-15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_UNIO'10 _Saveframe_category software _Name UNIO'10 _Version 2.0.1 loop_ _Vendor _Address _Electronic_address '(UNIO) Torsten HERRMANN' . . stop_ loop_ _Task 'peak picking' 'structure solution' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HBHA(CBCACO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CBCACO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_H(CCCO)NH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCCO)NH-TOCSY' _Sample_label $sample_1 save_ save_3D_(H)C(CCO)NH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)C(CCO)NH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(C)CH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)CH-TOCSY' _Sample_label $sample_1 save_ save_2D_(H)CB(CGCD)HD_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (H)CB(CGCD)HD' _Sample_label $sample_1 save_ save_2D_(H)CB(CGCC)H-TOCSY_(Tyr-optimized)_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (H)CB(CGCC)H-TOCSY (Tyr-optimized)' _Sample_label $sample_1 save_ save_2D_(H)CB(CGCC)H-TOCSY_(Phe-optimized)_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (H)CB(CGCC)H-TOCSY (Phe-optimized)' _Sample_label $sample_1 save_ save_3D_(H)CCH-TOCSY_(arom)_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY (arom)' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY(_aliph)_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY( aliph)' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_(arom)_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY (arom)' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D HNCO' '3D HBHA(CBCACO)NH' '3D HN(CO)CACB' '3D H(CCCO)NH-TOCSY' '3D (H)C(CCO)NH-TOCSY' '3D H(C)CH-TOCSY' '2D (H)CB(CGCD)HD' '2D (H)CB(CGCC)H-TOCSY (Tyr-optimized)' '2D (H)CB(CGCC)H-TOCSY (Phe-optimized)' '3D (H)CCH-TOCSY (arom)' 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 'Tb 1-C-Grx1 monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ALA HA H 4.412 0.02 1 2 2 2 ALA HB H 1.400 0.02 1 3 2 2 ALA C C 177.283 0.30 1 4 2 2 ALA CA C 52.284 0.30 1 5 2 2 ALA CB C 19.504 0.30 1 6 3 3 MET H H 8.313 0.02 1 7 3 3 MET HA H 4.458 0.02 1 8 3 3 MET HB2 H 1.910 0.02 2 9 3 3 MET HB3 H 1.734 0.02 2 10 3 3 MET HG2 H 2.301 0.02 2 11 3 3 MET HG3 H 2.444 0.02 2 12 3 3 MET HE H 1.880 0.02 1 13 3 3 MET C C 175.185 0.30 1 14 3 3 MET CA C 56.001 0.30 1 15 3 3 MET CB C 34.282 0.30 1 16 3 3 MET CG C 31.687 0.30 1 17 3 3 MET CE C 16.543 0.30 1 18 3 3 MET N N 121.052 0.30 1 19 4 4 VAL H H 8.432 0.02 1 20 4 4 VAL HA H 4.642 0.02 1 21 4 4 VAL HB H 2.379 0.02 1 22 4 4 VAL HG1 H 0.954 0.02 2 23 4 4 VAL HG2 H 0.878 0.02 2 24 4 4 VAL C C 176.976 0.30 1 25 4 4 VAL CA C 59.752 0.30 1 26 4 4 VAL CB C 34.878 0.30 1 27 4 4 VAL CG1 C 21.723 0.30 2 28 4 4 VAL CG2 C 19.430 0.30 2 29 4 4 VAL N N 116.976 0.30 1 30 5 5 LYS H H 8.725 0.02 1 31 5 5 LYS HA H 3.586 0.02 1 32 5 5 LYS HB2 H 1.780 0.02 2 33 5 5 LYS HB3 H 1.875 0.02 2 34 5 5 LYS HG2 H 1.537 0.02 2 35 5 5 LYS HG3 H 1.405 0.02 2 36 5 5 LYS HD2 H 1.659 0.02 2 37 5 5 LYS HD3 H 1.659 0.02 2 38 5 5 LYS HE2 H 2.903 0.02 2 39 5 5 LYS HE3 H 2.903 0.02 2 40 5 5 LYS C C 178.205 0.30 1 41 5 5 LYS CA C 61.062 0.30 1 42 5 5 LYS CB C 32.223 0.30 1 43 5 5 LYS CG C 25.674 0.30 1 44 5 5 LYS CD C 29.494 0.30 1 45 5 5 LYS CE C 41.810 0.30 1 46 5 5 LYS N N 123.795 0.30 1 47 6 6 LYS H H 8.395 0.02 1 48 6 6 LYS HA H 4.074 0.02 1 49 6 6 LYS HB2 H 1.857 0.02 2 50 6 6 LYS HB3 H 1.626 0.02 2 51 6 6 LYS HG2 H 1.458 0.02 2 52 6 6 LYS HG3 H 1.507 0.02 2 53 6 6 LYS HD2 H 1.696 0.02 2 54 6 6 LYS HD3 H 1.696 0.02 2 55 6 6 LYS HE2 H 3.020 0.02 2 56 6 6 LYS HE3 H 3.020 0.02 2 57 6 6 LYS C C 176.976 0.30 1 58 6 6 LYS CA C 59.019 0.30 1 59 6 6 LYS CB C 32.658 0.30 1 60 6 6 LYS CG C 24.797 0.30 1 61 6 6 LYS CD C 29.208 0.30 1 62 6 6 LYS CE C 42.174 0.30 1 63 6 6 LYS N N 117.559 0.30 1 64 7 7 ASP H H 7.415 0.02 1 65 7 7 ASP HA H 4.364 0.02 1 66 7 7 ASP HB2 H 2.889 0.02 2 67 7 7 ASP HB3 H 2.758 0.02 2 68 7 7 ASP C C 179.180 0.30 1 69 7 7 ASP CA C 57.410 0.30 1 70 7 7 ASP CB C 40.875 0.30 1 71 7 7 ASP N N 116.710 0.30 1 72 8 8 ILE H H 7.302 0.02 1 73 8 8 ILE HA H 3.277 0.02 1 74 8 8 ILE HB H 1.382 0.02 1 75 8 8 ILE HG12 H 1.176 0.02 2 76 8 8 ILE HG13 H 0.235 0.02 2 77 8 8 ILE HG2 H -0.269 0.02 1 78 8 8 ILE HD1 H 0.366 0.02 1 79 8 8 ILE C C 177.537 0.30 1 80 8 8 ILE CA C 64.560 0.30 1 81 8 8 ILE CB C 37.069 0.30 1 82 8 8 ILE CG1 C 27.682 0.30 1 83 8 8 ILE CG2 C 16.367 0.30 1 84 8 8 ILE CD1 C 14.881 0.30 1 85 8 8 ILE N N 120.990 0.30 1 86 9 9 ASP H H 7.884 0.02 1 87 9 9 ASP HA H 4.207 0.02 1 88 9 9 ASP HB2 H 2.743 0.02 2 89 9 9 ASP HB3 H 2.713 0.02 2 90 9 9 ASP C C 178.564 0.30 1 91 9 9 ASP CA C 58.008 0.30 1 92 9 9 ASP CB C 41.882 0.30 1 93 9 9 ASP N N 120.214 0.30 1 94 10 10 ASP H H 8.856 0.02 1 95 10 10 ASP HA H 4.324 0.02 1 96 10 10 ASP HB2 H 2.816 0.02 2 97 10 10 ASP HB3 H 2.653 0.02 2 98 10 10 ASP C C 179.340 0.30 1 99 10 10 ASP CA C 57.186 0.30 1 100 10 10 ASP CB C 39.913 0.30 1 101 10 10 ASP N N 117.314 0.30 1 102 11 11 THR H H 7.670 0.02 1 103 11 11 THR HA H 4.061 0.02 1 104 11 11 THR HB H 4.476 0.02 1 105 11 11 THR HG2 H 1.284 0.02 1 106 11 11 THR C C 175.574 0.30 1 107 11 11 THR CA C 67.210 0.30 1 108 11 11 THR CB C 68.319 0.30 1 109 11 11 THR CG2 C 21.769 0.30 1 110 11 11 THR N N 119.032 0.30 1 111 12 12 ILE H H 8.303 0.02 1 112 12 12 ILE HA H 3.639 0.02 1 113 12 12 ILE HB H 1.951 0.02 1 114 12 12 ILE HG12 H 0.674 0.02 2 115 12 12 ILE HG13 H 1.547 0.02 2 116 12 12 ILE HG2 H 0.720 0.02 1 117 12 12 ILE HD1 H 0.287 0.02 1 118 12 12 ILE C C 177.455 0.30 1 119 12 12 ILE CA C 64.909 0.30 1 120 12 12 ILE CB C 37.578 0.30 1 121 12 12 ILE CG1 C 29.687 0.30 1 122 12 12 ILE CG2 C 17.299 0.30 1 123 12 12 ILE CD1 C 12.417 0.30 1 124 12 12 ILE N N 122.228 0.30 1 125 13 13 LYS H H 7.709 0.02 1 126 13 13 LYS HA H 4.134 0.02 1 127 13 13 LYS HB2 H 1.861 0.02 2 128 13 13 LYS HB3 H 1.947 0.02 2 129 13 13 LYS HG2 H 1.618 0.02 2 130 13 13 LYS HG3 H 1.486 0.02 2 131 13 13 LYS HD2 H 1.669 0.02 2 132 13 13 LYS HD3 H 1.669 0.02 2 133 13 13 LYS HE2 H 2.997 0.02 2 134 13 13 LYS HE3 H 2.997 0.02 2 135 13 13 LYS C C 177.547 0.30 1 136 13 13 LYS CA C 58.400 0.30 1 137 13 13 LYS CB C 33.006 0.30 1 138 13 13 LYS CG C 25.988 0.30 1 139 13 13 LYS CD C 29.052 0.30 1 140 13 13 LYS CE C 42.101 0.30 1 141 13 13 LYS N N 114.462 0.30 1 142 14 14 SER H H 7.749 0.02 1 143 14 14 SER HA H 4.551 0.02 1 144 14 14 SER HB2 H 3.975 0.02 2 145 14 14 SER HB3 H 3.853 0.02 2 146 14 14 SER C C 174.532 0.30 1 147 14 14 SER CA C 59.744 0.30 1 148 14 14 SER CB C 65.009 0.30 1 149 14 14 SER N N 112.642 0.30 1 150 15 15 GLU H H 8.101 0.02 1 151 15 15 GLU HA H 4.564 0.02 1 152 15 15 GLU HB2 H 1.699 0.02 2 153 15 15 GLU HB3 H 1.963 0.02 2 154 15 15 GLU HG2 H 2.485 0.02 2 155 15 15 GLU HG3 H 2.304 0.02 2 156 15 15 GLU C C 176.789 0.30 1 157 15 15 GLU CA C 54.445 0.30 1 158 15 15 GLU CB C 30.326 0.30 1 159 15 15 GLU CG C 36.300 0.30 1 160 15 15 GLU N N 121.266 0.30 1 161 16 16 ASP H H 8.685 0.02 1 162 16 16 ASP HA H 4.340 0.02 1 163 16 16 ASP HB2 H 2.989 0.02 2 164 16 16 ASP HB3 H 2.591 0.02 2 165 16 16 ASP C C 176.469 0.30 1 166 16 16 ASP CA C 58.759 0.30 1 167 16 16 ASP CB C 40.818 0.30 1 168 16 16 ASP N N 122.253 0.30 1 169 17 17 VAL H H 8.547 0.02 1 170 17 17 VAL HA H 4.915 0.02 1 171 17 17 VAL HB H 2.484 0.02 1 172 17 17 VAL HG1 H 0.934 0.02 2 173 17 17 VAL HG2 H 1.065 0.02 2 174 17 17 VAL C C 174.452 0.30 1 175 17 17 VAL CA C 61.903 0.30 1 176 17 17 VAL CB C 34.377 0.30 1 177 17 17 VAL CG1 C 23.253 0.30 2 178 17 17 VAL CG2 C 21.156 0.30 2 179 17 17 VAL N N 118.536 0.30 1 180 18 18 VAL H H 8.755 0.02 1 181 18 18 VAL HA H 5.255 0.02 1 182 18 18 VAL HB H 1.846 0.02 1 183 18 18 VAL HG1 H 0.691 0.02 2 184 18 18 VAL HG2 H 0.826 0.02 2 185 18 18 VAL C C 174.158 0.30 1 186 18 18 VAL CA C 60.102 0.30 1 187 18 18 VAL CB C 36.055 0.30 1 188 18 18 VAL CG1 C 22.235 0.30 2 189 18 18 VAL CG2 C 23.226 0.30 2 190 18 18 VAL N N 125.917 0.30 1 191 19 19 THR H H 8.938 0.02 1 192 19 19 THR HA H 5.795 0.02 1 193 19 19 THR HB H 3.768 0.02 1 194 19 19 THR HG2 H 0.976 0.02 1 195 19 19 THR C C 171.126 0.30 1 196 19 19 THR CA C 58.118 0.30 1 197 19 19 THR CB C 72.547 0.30 1 198 19 19 THR CG2 C 19.000 0.30 1 199 19 19 THR N N 120.107 0.30 1 200 20 20 PHE H H 8.230 0.02 1 201 20 20 PHE HA H 5.504 0.02 1 202 20 20 PHE HB2 H 3.052 0.02 2 203 20 20 PHE HB3 H 2.810 0.02 2 204 20 20 PHE HD1 H 7.165 0.02 3 205 20 20 PHE HD2 H 7.165 0.02 3 206 20 20 PHE HE1 H 6.754 0.02 3 207 20 20 PHE HE2 H 6.754 0.02 3 208 20 20 PHE HZ H 6.459 0.02 1 209 20 20 PHE C C 175.200 0.30 1 210 20 20 PHE CA C 56.498 0.30 1 211 20 20 PHE CB C 41.661 0.30 1 212 20 20 PHE CD2 C 131.565 0.30 3 213 20 20 PHE CE2 C 130.713 0.30 3 214 20 20 PHE CZ C 129.076 0.30 1 215 20 20 PHE N N 125.287 0.30 1 216 21 21 ILE H H 9.042 0.02 1 217 21 21 ILE HA H 4.812 0.02 1 218 21 21 ILE HB H 1.755 0.02 1 219 21 21 ILE HG12 H 0.978 0.02 2 220 21 21 ILE HG13 H 1.290 0.02 2 221 21 21 ILE HG2 H 1.026 0.02 1 222 21 21 ILE HD1 H 0.393 0.02 1 223 21 21 ILE C C 173.918 0.30 1 224 21 21 ILE CA C 59.363 0.30 1 225 21 21 ILE CB C 43.820 0.30 1 226 21 21 ILE CG1 C 24.499 0.30 1 227 21 21 ILE CG2 C 17.823 0.30 1 228 21 21 ILE CD1 C 14.179 0.30 1 229 21 21 ILE N N 114.660 0.30 1 230 22 22 LYS H H 8.581 0.02 1 231 22 22 LYS HA H 4.603 0.02 1 232 22 22 LYS HB2 H 1.542 0.02 2 233 22 22 LYS HB3 H 1.908 0.02 2 234 22 22 LYS HG2 H 1.093 0.02 2 235 22 22 LYS HG3 H 1.480 0.02 2 236 22 22 LYS HD2 H 1.732 0.02 2 237 22 22 LYS HD3 H 2.053 0.02 2 238 22 22 LYS HE2 H 2.860 0.02 2 239 22 22 LYS HE3 H 2.860 0.02 2 240 22 22 LYS C C 175.935 0.30 1 241 22 22 LYS CA C 56.698 0.30 1 242 22 22 LYS CB C 33.193 0.30 1 243 22 22 LYS CG C 27.008 0.30 1 244 22 22 LYS CD C 29.411 0.30 1 245 22 22 LYS CE C 42.487 0.30 1 246 22 22 LYS N N 117.197 0.30 1 247 23 23 GLY H H 9.178 0.02 1 248 23 23 GLY HA2 H 4.154 0.02 2 249 23 23 GLY HA3 H 3.839 0.02 2 250 23 23 GLY C C 170.793 0.30 1 251 23 23 GLY CA C 44.637 0.30 1 252 23 23 GLY N N 117.108 0.30 1 253 24 24 LEU H H 7.162 0.02 1 254 24 24 LEU HA H 4.860 0.02 1 255 24 24 LEU HB2 H 1.691 0.02 2 256 24 24 LEU HB3 H 1.286 0.02 2 257 24 24 LEU HG H 1.719 0.02 1 258 24 24 LEU HD1 H 0.987 0.02 2 259 24 24 LEU HD2 H 0.938 0.02 2 260 24 24 LEU C C 176.709 0.30 1 261 24 24 LEU CA C 51.950 0.30 1 262 24 24 LEU CB C 43.008 0.30 1 263 24 24 LEU CG C 27.030 0.30 1 264 24 24 LEU CD1 C 23.325 0.30 2 265 24 24 LEU CD2 C 25.380 0.30 2 266 24 24 LEU N N 117.859 0.30 1 267 25 25 PRO HA H 3.953 0.02 1 268 25 25 PRO HB2 H 1.984 0.02 2 269 25 25 PRO HB3 H 2.688 0.02 2 270 25 25 PRO HG2 H 2.298 0.02 2 271 25 25 PRO HG3 H 2.027 0.02 2 272 25 25 PRO HD2 H 3.744 0.02 2 273 25 25 PRO HD3 H 4.077 0.02 2 274 25 25 PRO C C 177.190 0.30 1 275 25 25 PRO CA C 66.322 0.30 1 276 25 25 PRO CB C 31.724 0.30 1 277 25 25 PRO CG C 28.572 0.30 1 278 25 25 PRO CD C 49.515 0.30 1 279 26 26 GLU H H 8.807 0.02 1 280 26 26 GLU HA H 4.205 0.02 1 281 26 26 GLU HB2 H 2.017 0.02 2 282 26 26 GLU HB3 H 2.017 0.02 2 283 26 26 GLU HG2 H 2.127 0.02 2 284 26 26 GLU HG3 H 2.234 0.02 2 285 26 26 GLU C C 176.429 0.30 1 286 26 26 GLU CA C 56.743 0.30 1 287 26 26 GLU CB C 28.698 0.30 1 288 26 26 GLU CG C 35.734 0.30 1 289 26 26 GLU N N 111.260 0.30 1 290 27 27 ALA H H 7.856 0.02 1 291 27 27 ALA HA H 4.587 0.02 1 292 27 27 ALA HB H 1.231 0.02 1 293 27 27 ALA C C 172.342 0.30 1 294 27 27 ALA CA C 50.884 0.30 1 295 27 27 ALA CB C 18.695 0.30 1 296 27 27 ALA N N 122.547 0.30 1 297 28 28 PRO HA H 4.642 0.02 1 298 28 28 PRO HB2 H 1.820 0.02 2 299 28 28 PRO HB3 H 2.039 0.02 2 300 28 28 PRO HG2 H 2.002 0.02 2 301 28 28 PRO HG3 H 1.946 0.02 2 302 28 28 PRO HD2 H 3.457 0.02 2 303 28 28 PRO HD3 H 3.664 0.02 2 304 28 28 PRO C C 178.512 0.30 1 305 28 28 PRO CA C 63.106 0.30 1 306 28 28 PRO CB C 32.065 0.30 1 307 28 28 PRO CG C 27.745 0.30 1 308 28 28 PRO CD C 49.826 0.30 1 309 29 29 MET H H 8.828 0.02 1 310 29 29 MET HA H 4.758 0.02 1 311 29 29 MET HB2 H 2.339 0.02 2 312 29 29 MET HB3 H 1.366 0.02 2 313 29 29 MET HG2 H 2.537 0.02 2 314 29 29 MET HG3 H 2.793 0.02 2 315 29 29 MET HE H 2.101 0.02 1 316 29 29 MET C C 175.374 0.30 1 317 29 29 MET CA C 54.594 0.30 1 318 29 29 MET CB C 33.036 0.30 1 319 29 29 MET CG C 32.611 0.30 1 320 29 29 MET CE C 16.938 0.30 1 321 29 29 MET N N 119.426 0.30 1 322 30 30 CYS H H 7.455 0.02 1 323 30 30 CYS HA H 4.852 0.02 1 324 30 30 CYS HB2 H 2.951 0.02 2 325 30 30 CYS HB3 H 3.503 0.02 2 326 30 30 CYS C C 176.028 0.30 1 327 30 30 CYS CA C 58.725 0.30 1 328 30 30 CYS CB C 33.259 0.30 1 329 30 30 CYS N N 116.089 0.30 1 330 31 31 ALA HA H 4.080 0.02 1 331 31 31 ALA HB H 1.248 0.02 1 332 31 31 ALA C C 180.222 0.30 1 333 31 31 ALA CA C 54.694 0.30 1 334 31 31 ALA CB C 18.681 0.30 1 335 32 32 TYR H H 8.846 0.02 1 336 32 32 TYR HA H 4.333 0.02 1 337 32 32 TYR HB2 H 3.119 0.02 2 338 32 32 TYR HB3 H 3.483 0.02 2 339 32 32 TYR HD1 H 7.311 0.02 3 340 32 32 TYR HD2 H 7.311 0.02 3 341 32 32 TYR HE1 H 6.969 0.02 3 342 32 32 TYR HE2 H 6.969 0.02 3 343 32 32 TYR C C 178.673 0.30 1 344 32 32 TYR CA C 59.929 0.30 1 345 32 32 TYR CB C 37.037 0.30 1 346 32 32 TYR CD1 C 132.530 0.30 3 347 32 32 TYR CE1 C 118.511 0.30 3 348 32 32 TYR N N 121.972 0.30 1 349 33 33 SER H H 10.272 0.02 1 350 33 33 SER HA H 4.013 0.02 1 351 33 33 SER HB2 H 3.841 0.02 2 352 33 33 SER HB3 H 4.529 0.02 2 353 33 33 SER C C 174.906 0.30 1 354 33 33 SER CA C 64.417 0.30 1 355 33 33 SER CB C 62.687 0.30 1 356 33 33 SER N N 125.375 0.30 1 357 34 34 LYS H H 8.024 0.02 1 358 34 34 LYS HA H 3.853 0.02 1 359 34 34 LYS HB2 H 1.794 0.02 2 360 34 34 LYS HB3 H 2.010 0.02 2 361 34 34 LYS HG2 H 1.462 0.02 2 362 34 34 LYS HG3 H 1.462 0.02 2 363 34 34 LYS HD2 H 1.580 0.02 2 364 34 34 LYS HD3 H 1.729 0.02 2 365 34 34 LYS HE2 H 3.005 0.02 2 366 34 34 LYS HE3 H 3.005 0.02 2 367 34 34 LYS C C 177.083 0.30 1 368 34 34 LYS CA C 59.663 0.30 1 369 34 34 LYS CB C 32.150 0.30 1 370 34 34 LYS CG C 24.902 0.30 1 371 34 34 LYS CD C 28.768 0.30 1 372 34 34 LYS CE C 42.174 0.30 1 373 34 34 LYS N N 121.216 0.30 1 374 35 35 ARG H H 7.559 0.02 1 375 35 35 ARG HA H 4.149 0.02 1 376 35 35 ARG HB2 H 2.085 0.02 2 377 35 35 ARG HB3 H 1.996 0.02 2 378 35 35 ARG HG2 H 1.833 0.02 2 379 35 35 ARG HG3 H 1.833 0.02 2 380 35 35 ARG HD2 H 3.172 0.02 2 381 35 35 ARG HD3 H 3.314 0.02 2 382 35 35 ARG C C 178.058 0.30 1 383 35 35 ARG CA C 58.976 0.30 1 384 35 35 ARG CB C 29.712 0.30 1 385 35 35 ARG CG C 27.618 0.30 1 386 35 35 ARG CD C 43.603 0.30 1 387 35 35 ARG N N 117.269 0.30 1 388 36 36 MET H H 8.027 0.02 1 389 36 36 MET HA H 4.068 0.02 1 390 36 36 MET HB2 H 2.301 0.02 2 391 36 36 MET HB3 H 2.236 0.02 2 392 36 36 MET HG2 H 2.548 0.02 2 393 36 36 MET HG3 H 2.548 0.02 2 394 36 36 MET HE H 1.730 0.02 1 395 36 36 MET C C 176.963 0.30 1 396 36 36 MET CA C 58.195 0.30 1 397 36 36 MET CB C 31.742 0.30 1 398 36 36 MET CG C 32.041 0.30 1 399 36 36 MET CE C 17.007 0.30 1 400 36 36 MET N N 117.954 0.30 1 401 37 37 ILE H H 7.825 0.02 1 402 37 37 ILE HA H 3.520 0.02 1 403 37 37 ILE HB H 2.300 0.02 1 404 37 37 ILE HG12 H 1.948 0.02 2 405 37 37 ILE HG13 H 1.263 0.02 2 406 37 37 ILE HG2 H 1.080 0.02 1 407 37 37 ILE HD1 H 0.698 0.02 1 408 37 37 ILE C C 177.631 0.30 1 409 37 37 ILE CA C 61.873 0.30 1 410 37 37 ILE CB C 35.172 0.30 1 411 37 37 ILE CG1 C 26.797 0.30 1 412 37 37 ILE CG2 C 17.469 0.30 1 413 37 37 ILE CD1 C 8.632 0.30 1 414 37 37 ILE N N 118.650 0.30 1 415 38 38 ASP H H 8.629 0.02 1 416 38 38 ASP HA H 4.330 0.02 1 417 38 38 ASP HB2 H 2.595 0.02 2 418 38 38 ASP HB3 H 2.920 0.02 2 419 38 38 ASP C C 180.208 0.30 1 420 38 38 ASP CA C 57.530 0.30 1 421 38 38 ASP CB C 39.970 0.30 1 422 38 38 ASP N N 119.229 0.30 1 423 39 39 VAL H H 7.879 0.02 1 424 39 39 VAL HA H 3.575 0.02 1 425 39 39 VAL HB H 2.305 0.02 1 426 39 39 VAL HG1 H 0.981 0.02 2 427 39 39 VAL HG2 H 0.707 0.02 2 428 39 39 VAL C C 177.056 0.30 1 429 39 39 VAL CA C 66.810 0.30 1 430 39 39 VAL CB C 31.495 0.30 1 431 39 39 VAL CG1 C 22.354 0.30 2 432 39 39 VAL CG2 C 21.056 0.30 2 433 39 39 VAL N N 121.475 0.30 1 434 40 40 LEU H H 7.574 0.02 1 435 40 40 LEU HA H 3.774 0.02 1 436 40 40 LEU HB2 H 1.523 0.02 2 437 40 40 LEU HB3 H 0.962 0.02 2 438 40 40 LEU HG H 1.820 0.02 1 439 40 40 LEU HD1 H 0.069 0.02 2 440 40 40 LEU HD2 H 0.504 0.02 2 441 40 40 LEU C C 179.794 0.30 1 442 40 40 LEU CA C 58.164 0.30 1 443 40 40 LEU CB C 40.597 0.30 1 444 40 40 LEU CG C 25.742 0.30 1 445 40 40 LEU CD1 C 24.210 0.30 2 446 40 40 LEU CD2 C 21.736 0.30 2 447 40 40 LEU N N 118.145 0.30 1 448 41 41 GLU H H 8.871 0.02 1 449 41 41 GLU HA H 4.297 0.02 1 450 41 41 GLU HB2 H 2.053 0.02 2 451 41 41 GLU HB3 H 2.141 0.02 2 452 41 41 GLU HG2 H 2.568 0.02 2 453 41 41 GLU HG3 H 2.568 0.02 2 454 41 41 GLU C C 181.117 0.30 1 455 41 41 GLU CA C 58.552 0.30 1 456 41 41 GLU CB C 29.121 0.30 1 457 41 41 GLU CG C 36.854 0.30 1 458 41 41 GLU N N 116.305 0.30 1 459 42 42 ALA H H 8.285 0.02 1 460 42 42 ALA HA H 4.165 0.02 1 461 42 42 ALA HB H 1.554 0.02 1 462 42 42 ALA C C 180.275 0.30 1 463 42 42 ALA CA C 54.980 0.30 1 464 42 42 ALA CB C 17.659 0.30 1 465 42 42 ALA N N 124.797 0.30 1 466 43 43 LEU H H 7.528 0.02 1 467 43 43 LEU HA H 4.249 0.02 1 468 43 43 LEU HB2 H 1.871 0.02 2 469 43 43 LEU HB3 H 1.547 0.02 2 470 43 43 LEU HG H 1.811 0.02 1 471 43 43 LEU HD1 H 0.838 0.02 2 472 43 43 LEU HD2 H 0.732 0.02 2 473 43 43 LEU C C 177.177 0.30 1 474 43 43 LEU CA C 55.406 0.30 1 475 43 43 LEU CB C 43.483 0.30 1 476 43 43 LEU CG C 27.016 0.30 1 477 43 43 LEU CD1 C 23.012 0.30 2 478 43 43 LEU CD2 C 26.355 0.30 2 479 43 43 LEU N N 115.767 0.30 1 480 44 44 GLY H H 7.927 0.02 1 481 44 44 GLY HA2 H 3.965 0.02 2 482 44 44 GLY HA3 H 3.878 0.02 2 483 44 44 GLY C C 175.011 0.30 1 484 44 44 GLY CA C 46.341 0.30 1 485 44 44 GLY N N 108.593 0.30 1 486 45 45 LEU H H 7.482 0.02 1 487 45 45 LEU HA H 4.452 0.02 1 488 45 45 LEU HB2 H 1.687 0.02 2 489 45 45 LEU HB3 H 1.463 0.02 2 490 45 45 LEU HG H 1.730 0.02 1 491 45 45 LEU HD1 H 0.950 0.02 2 492 45 45 LEU HD2 H 0.909 0.02 2 493 45 45 LEU C C 176.976 0.30 1 494 45 45 LEU CA C 54.400 0.30 1 495 45 45 LEU CB C 42.716 0.30 1 496 45 45 LEU CG C 26.554 0.30 1 497 45 45 LEU CD1 C 23.901 0.30 2 498 45 45 LEU CD2 C 26.189 0.30 2 499 45 45 LEU N N 117.269 0.30 1 500 46 46 GLU H H 8.250 0.02 1 501 46 46 GLU HA H 4.463 0.02 1 502 46 46 GLU HB2 H 1.942 0.02 2 503 46 46 GLU HB3 H 1.989 0.02 2 504 46 46 GLU HG2 H 2.292 0.02 2 505 46 46 GLU HG3 H 2.182 0.02 2 506 46 46 GLU C C 176.135 0.30 1 507 46 46 GLU CA C 55.524 0.30 1 508 46 46 GLU CB C 30.233 0.30 1 509 46 46 GLU CG C 36.297 0.30 1 510 46 46 GLU N N 121.177 0.30 1 511 47 47 TYR H H 7.874 0.02 1 512 47 47 TYR HA H 5.298 0.02 1 513 47 47 TYR HB2 H 2.524 0.02 2 514 47 47 TYR HB3 H 2.585 0.02 2 515 47 47 TYR HD1 H 6.531 0.02 3 516 47 47 TYR HD2 H 6.531 0.02 3 517 47 47 TYR HE1 H 6.532 0.02 3 518 47 47 TYR HE2 H 6.532 0.02 3 519 47 47 TYR C C 173.798 0.30 1 520 47 47 TYR CA C 55.824 0.30 1 521 47 47 TYR CB C 41.071 0.30 1 522 47 47 TYR CD1 C 133.536 0.30 3 523 47 47 TYR CE1 C 117.524 0.30 3 524 47 47 TYR N N 119.617 0.30 1 525 48 48 THR H H 8.549 0.02 1 526 48 48 THR HA H 4.266 0.02 1 527 48 48 THR HB H 3.665 0.02 1 528 48 48 THR HG2 H 0.694 0.02 1 529 48 48 THR C C 171.941 0.30 1 530 48 48 THR CA C 62.299 0.30 1 531 48 48 THR CB C 70.899 0.30 1 532 48 48 THR CG2 C 20.986 0.30 1 533 48 48 THR N N 117.577 0.30 1 534 49 49 SER H H 8.536 0.02 1 535 49 49 SER HA H 5.516 0.02 1 536 49 49 SER HB2 H 3.538 0.02 2 537 49 49 SER HB3 H 3.429 0.02 2 538 49 49 SER C C 173.691 0.30 1 539 49 49 SER CA C 55.758 0.30 1 540 49 49 SER CB C 66.386 0.30 1 541 49 49 SER N N 121.488 0.30 1 542 50 50 PHE H H 8.627 0.02 1 543 50 50 PHE HA H 4.715 0.02 1 544 50 50 PHE HB2 H 2.403 0.02 2 545 50 50 PHE HB3 H 2.840 0.02 2 546 50 50 PHE HD1 H 6.611 0.02 3 547 50 50 PHE HD2 H 6.611 0.02 3 548 50 50 PHE HE1 H 6.958 0.02 3 549 50 50 PHE HE2 H 6.958 0.02 3 550 50 50 PHE HZ H 7.072 0.02 1 551 50 50 PHE C C 173.608 0.30 1 552 50 50 PHE CA C 57.339 0.30 1 553 50 50 PHE CB C 43.529 0.30 1 554 50 50 PHE CD1 C 131.825 0.30 3 555 50 50 PHE CE1 C 130.632 0.30 3 556 50 50 PHE CZ C 128.609 0.30 1 557 50 50 PHE N N 124.791 0.30 1 558 51 51 ASP H H 8.415 0.02 1 559 51 51 ASP HA H 5.370 0.02 1 560 51 51 ASP HB2 H 2.942 0.02 2 561 51 51 ASP HB3 H 2.693 0.02 2 562 51 51 ASP C C 178.779 0.30 1 563 51 51 ASP CA C 52.234 0.30 1 564 51 51 ASP CB C 42.175 0.30 1 565 51 51 ASP N N 120.606 0.30 1 566 52 52 VAL H H 9.307 0.02 1 567 52 52 VAL HA H 4.106 0.02 1 568 52 52 VAL HB H 2.266 0.02 1 569 52 52 VAL HG1 H 1.194 0.02 2 570 52 52 VAL HG2 H 1.058 0.02 2 571 52 52 VAL C C 176.682 0.30 1 572 52 52 VAL CA C 63.327 0.30 1 573 52 52 VAL CB C 31.774 0.30 1 574 52 52 VAL CG1 C 21.962 0.30 2 575 52 52 VAL CG2 C 20.793 0.30 2 576 52 52 VAL N N 119.623 0.30 1 577 53 53 LEU H H 9.008 0.02 1 578 53 53 LEU HA H 4.258 0.02 1 579 53 53 LEU HB2 H 1.571 0.02 2 580 53 53 LEU HB3 H 2.272 0.02 2 581 53 53 LEU HG H 1.652 0.02 1 582 53 53 LEU HD1 H 1.025 0.02 2 583 53 53 LEU HD2 H 0.919 0.02 2 584 53 53 LEU C C 179.153 0.30 1 585 53 53 LEU CA C 55.763 0.30 1 586 53 53 LEU CB C 41.035 0.30 1 587 53 53 LEU CG C 27.271 0.30 1 588 53 53 LEU CD1 C 25.965 0.30 2 589 53 53 LEU CD2 C 22.367 0.30 2 590 53 53 LEU N N 118.392 0.30 1 591 54 54 ALA H H 7.304 0.02 1 592 54 54 ALA HA H 4.240 0.02 1 593 54 54 ALA HB H 1.377 0.02 1 594 54 54 ALA C C 177.657 0.30 1 595 54 54 ALA CA C 53.388 0.30 1 596 54 54 ALA CB C 20.119 0.30 1 597 54 54 ALA N N 119.577 0.30 1 598 55 55 HIS H H 6.894 0.02 1 599 55 55 HIS HA H 5.124 0.02 1 600 55 55 HIS HB2 H 3.235 0.02 2 601 55 55 HIS HB3 H 3.010 0.02 2 602 55 55 HIS HD2 H 7.388 0.02 1 603 55 55 HIS HE1 H 7.869 0.02 1 604 55 55 HIS C C 174.238 0.30 1 605 55 55 HIS CA C 54.094 0.30 1 606 55 55 HIS CB C 33.789 0.30 1 607 55 55 HIS CD2 C 119.659 0.30 1 608 55 55 HIS CE1 C 138.846 0.30 1 609 55 55 HIS N N 114.383 0.30 1 610 56 56 PRO HA H 4.326 0.02 1 611 56 56 PRO HB2 H 2.424 0.02 2 612 56 56 PRO HB3 H 2.424 0.02 2 613 56 56 PRO HG2 H 2.009 0.02 2 614 56 56 PRO HG3 H 2.110 0.02 2 615 56 56 PRO HD2 H 3.737 0.02 2 616 56 56 PRO HD3 H 3.466 0.02 2 617 56 56 PRO CA C 65.262 0.30 1 618 56 56 PRO CB C 32.041 0.30 1 619 56 56 PRO CG C 27.439 0.30 1 620 56 56 PRO CD C 51.229 0.30 1 621 57 57 VAL H H 9.778 0.02 1 622 57 57 VAL HA H 3.987 0.02 1 623 57 57 VAL HB H 2.148 0.02 1 624 57 57 VAL HG1 H 0.780 0.02 2 625 57 57 VAL HG2 H 1.069 0.02 2 626 57 57 VAL C C 177.804 0.30 1 627 57 57 VAL CA C 65.327 0.30 1 628 57 57 VAL CB C 31.221 0.30 1 629 57 57 VAL CG1 C 20.752 0.30 2 630 57 57 VAL CG2 C 22.744 0.30 2 631 58 58 VAL H H 7.540 0.02 1 632 58 58 VAL HA H 3.532 0.02 1 633 58 58 VAL HB H 2.494 0.02 1 634 58 58 VAL HG1 H 1.044 0.02 2 635 58 58 VAL HG2 H 1.044 0.02 2 636 58 58 VAL C C 177.270 0.30 1 637 58 58 VAL CA C 65.910 0.30 1 638 58 58 VAL CB C 31.422 0.30 1 639 58 58 VAL CG1 C 23.289 0.30 2 640 58 58 VAL N N 120.641 0.30 1 641 59 59 ARG H H 7.536 0.02 1 642 59 59 ARG HA H 3.914 0.02 1 643 59 59 ARG HB2 H 2.124 0.02 2 644 59 59 ARG HB3 H 1.966 0.02 2 645 59 59 ARG HG2 H 1.632 0.02 2 646 59 59 ARG HG3 H 1.806 0.02 2 647 59 59 ARG HD2 H 3.211 0.02 2 648 59 59 ARG HD3 H 3.302 0.02 2 649 59 59 ARG C C 178.579 0.30 1 650 59 59 ARG CA C 59.979 0.30 1 651 59 59 ARG CB C 29.952 0.30 1 652 59 59 ARG CG C 28.502 0.30 1 653 59 59 ARG CD C 43.632 0.30 1 654 59 59 ARG N N 118.263 0.30 1 655 60 60 SER H H 8.204 0.02 1 656 60 60 SER HA H 4.161 0.02 1 657 60 60 SER HB2 H 3.925 0.02 2 658 60 60 SER HB3 H 3.955 0.02 2 659 60 60 SER C C 175.761 0.30 1 660 60 60 SER CA C 61.435 0.30 1 661 60 60 SER CB C 62.721 0.30 1 662 60 60 SER N N 113.091 0.30 1 663 61 61 TYR H H 8.024 0.02 1 664 61 61 TYR HA H 3.882 0.02 1 665 61 61 TYR HB2 H 2.992 0.02 2 666 61 61 TYR HB3 H 3.083 0.02 2 667 61 61 TYR HD1 H 6.598 0.02 3 668 61 61 TYR HD2 H 6.598 0.02 3 669 61 61 TYR HE1 H 6.463 0.02 3 670 61 61 TYR HE2 H 6.463 0.02 3 671 61 61 TYR C C 177.731 0.30 1 672 61 61 TYR CA C 62.028 0.30 1 673 61 61 TYR CB C 39.155 0.30 1 674 61 61 TYR CD1 C 132.602 0.30 3 675 61 61 TYR CE1 C 117.944 0.30 3 676 61 61 TYR N N 123.436 0.30 1 677 62 62 VAL H H 7.754 0.02 1 678 62 62 VAL HA H 3.529 0.02 1 679 62 62 VAL HB H 1.930 0.02 1 680 62 62 VAL HG1 H 0.649 0.02 2 681 62 62 VAL HG2 H 0.649 0.02 2 682 62 62 VAL C C 176.990 0.30 1 683 62 62 VAL CA C 65.224 0.30 1 684 62 62 VAL CB C 31.436 0.30 1 685 62 62 VAL CG1 C 21.762 0.30 2 686 62 62 VAL N N 115.253 0.30 1 687 63 63 LYS H H 7.367 0.02 1 688 63 63 LYS HA H 4.029 0.02 1 689 63 63 LYS HB2 H 1.835 0.02 2 690 63 63 LYS HB3 H 1.835 0.02 2 691 63 63 LYS HG2 H 1.627 0.02 2 692 63 63 LYS HG3 H 1.627 0.02 2 693 63 63 LYS HD2 H 1.382 0.02 2 694 63 63 LYS HD3 H 1.504 0.02 2 695 63 63 LYS HE2 H 2.890 0.02 2 696 63 63 LYS HE3 H 2.890 0.02 2 697 63 63 LYS C C 177.549 0.30 1 698 63 63 LYS CA C 58.327 0.30 1 699 63 63 LYS CB C 32.761 0.30 1 700 63 63 LYS CG C 29.202 0.30 1 701 63 63 LYS CD C 25.198 0.30 1 702 63 63 LYS CE C 41.883 0.30 1 703 63 63 LYS N N 117.543 0.30 1 704 64 64 GLU H H 7.701 0.02 1 705 64 64 GLU HA H 4.114 0.02 1 706 64 64 GLU HB2 H 1.892 0.02 2 707 64 64 GLU HB3 H 1.892 0.02 2 708 64 64 GLU HG2 H 2.267 0.02 2 709 64 64 GLU HG3 H 2.104 0.02 2 710 64 64 GLU C C 177.547 0.30 1 711 64 64 GLU CA C 57.505 0.30 1 712 64 64 GLU CB C 30.377 0.30 1 713 64 64 GLU CG C 36.182 0.30 1 714 64 64 GLU N N 116.093 0.30 1 715 65 65 VAL H H 7.608 0.02 1 716 65 65 VAL HA H 3.835 0.02 1 717 65 65 VAL HB H 1.547 0.02 1 718 65 65 VAL HG1 H 0.576 0.02 2 719 65 65 VAL HG2 H 0.576 0.02 2 720 65 65 VAL C C 176.335 0.30 1 721 65 65 VAL CA C 63.496 0.30 1 722 65 65 VAL CB C 32.243 0.30 1 723 65 65 VAL CG1 C 20.998 0.30 2 724 65 65 VAL N N 116.739 0.30 1 725 66 66 SER H H 7.526 0.02 1 726 66 66 SER HA H 4.230 0.02 1 727 66 66 SER HB2 H 3.514 0.02 2 728 66 66 SER HB3 H 3.659 0.02 2 729 66 66 SER C C 174.345 0.30 1 730 66 66 SER CA C 58.038 0.30 1 731 66 66 SER CB C 63.898 0.30 1 732 66 66 SER N N 114.353 0.30 1 733 67 67 GLU H H 7.966 0.02 1 734 67 67 GLU HA H 3.865 0.02 1 735 67 67 GLU HB2 H 1.642 0.02 2 736 67 67 GLU HB3 H 1.642 0.02 2 737 67 67 GLU HG2 H 1.902 0.02 2 738 67 67 GLU HG3 H 1.994 0.02 2 739 67 67 GLU C C 175.748 0.30 1 740 67 67 GLU CA C 57.845 0.30 1 741 67 67 GLU CB C 29.380 0.30 1 742 67 67 GLU CG C 36.118 0.30 1 743 67 67 GLU N N 121.681 0.30 1 744 68 68 TRP H H 7.633 0.02 1 745 68 68 TRP HA H 4.935 0.02 1 746 68 68 TRP HB2 H 3.155 0.02 2 747 68 68 TRP HB3 H 2.924 0.02 2 748 68 68 TRP HD1 H 7.285 0.02 1 749 68 68 TRP HE1 H 10.066 0.02 1 750 68 68 TRP HE3 H 7.734 0.02 1 751 68 68 TRP HZ2 H 7.558 0.02 1 752 68 68 TRP HZ3 H 7.209 0.02 1 753 68 68 TRP HH2 H 7.283 0.02 1 754 68 68 TRP CA C 53.856 0.30 1 755 68 68 TRP CB C 30.717 0.30 1 756 68 68 TRP CD1 C 127.117 0.30 1 757 68 68 TRP CE3 C 120.903 0.30 1 758 68 68 TRP CZ2 C 114.680 0.30 1 759 68 68 TRP CZ3 C 122.207 0.30 1 760 68 68 TRP CH2 C 124.887 0.30 1 761 68 68 TRP N N 119.264 0.30 1 762 68 68 TRP NE1 N 129.093 0.30 1 763 69 69 PRO HA H 4.442 0.02 1 764 69 69 PRO HB2 H 1.955 0.02 2 765 69 69 PRO HB3 H 1.955 0.02 2 766 69 69 PRO HG2 H 1.688 0.02 2 767 69 69 PRO HG3 H 1.864 0.02 2 768 69 69 PRO HD2 H 3.514 0.02 2 769 69 69 PRO HD3 H 3.070 0.02 2 770 69 69 PRO C C 176.375 0.30 1 771 69 69 PRO CA C 63.567 0.30 1 772 69 69 PRO CB C 31.513 0.30 1 773 69 69 PRO CG C 26.793 0.30 1 774 69 69 PRO CD C 50.242 0.30 1 775 70 70 THR H H 7.162 0.02 1 776 70 70 THR HA H 4.344 0.02 1 777 70 70 THR HB H 3.951 0.02 1 778 70 70 THR HG2 H 1.197 0.02 1 779 70 70 THR C C 172.275 0.30 1 780 70 70 THR CA C 61.465 0.30 1 781 70 70 THR CB C 70.433 0.30 1 782 70 70 THR CG2 C 21.477 0.30 1 783 70 70 THR N N 114.312 0.30 1 784 71 71 ILE H H 8.398 0.02 1 785 71 71 ILE HA H 4.502 0.02 1 786 71 71 ILE HB H 2.069 0.02 1 787 71 71 ILE HG12 H 1.546 0.02 2 788 71 71 ILE HG13 H 1.508 0.02 2 789 71 71 ILE HG2 H 0.954 0.02 1 790 71 71 ILE HD1 H 0.899 0.02 1 791 71 71 ILE C C 175.106 0.30 1 792 71 71 ILE CA C 55.755 0.30 1 793 71 71 ILE CB C 40.077 0.30 1 794 71 71 ILE CG1 C 26.429 0.30 1 795 71 71 ILE CG2 C 17.954 0.30 1 796 71 71 ILE CD1 C 11.992 0.30 1 797 71 71 ILE N N 123.770 0.30 1 798 72 72 PRO HA H 5.558 0.02 1 799 72 72 PRO HB2 H 2.653 0.02 2 800 72 72 PRO HB3 H 2.238 0.02 2 801 72 72 PRO HG2 H 2.150 0.02 2 802 72 72 PRO HG3 H 1.753 0.02 2 803 72 72 PRO HD2 H 3.972 0.02 2 804 72 72 PRO HD3 H 3.417 0.02 2 805 72 72 PRO C C 175.507 0.30 1 806 72 72 PRO CA C 62.438 0.30 1 807 72 72 PRO CB C 37.656 0.30 1 808 72 72 PRO CG C 25.201 0.30 1 809 72 72 PRO CD C 50.878 0.30 1 810 73 73 GLN H H 8.521 0.02 1 811 73 73 GLN HA H 5.092 0.02 1 812 73 73 GLN HB2 H 2.584 0.02 2 813 73 73 GLN HB3 H 2.584 0.02 2 814 73 73 GLN HG2 H 2.674 0.02 2 815 73 73 GLN HG3 H 2.674 0.02 2 816 73 73 GLN HE21 H 6.483 0.02 2 817 73 73 GLN HE22 H 7.760 0.02 2 818 73 73 GLN C C 174.559 0.30 1 819 73 73 GLN CA C 55.529 0.30 1 820 73 73 GLN CB C 34.440 0.30 1 821 73 73 GLN CG C 34.701 0.30 1 822 73 73 GLN N N 112.013 0.30 1 823 73 73 GLN NE2 N 106.887 0.30 1 824 74 74 LEU H H 8.266 0.02 1 825 74 74 LEU HA H 5.332 0.02 1 826 74 74 LEU HB2 H 1.305 0.02 2 827 74 74 LEU HB3 H 1.680 0.02 2 828 74 74 LEU HG H 1.393 0.02 1 829 74 74 LEU HD1 H 0.997 0.02 2 830 74 74 LEU HD2 H 0.698 0.02 2 831 74 74 LEU C C 172.761 0.30 1 832 74 74 LEU CA C 54.555 0.30 1 833 74 74 LEU CB C 47.043 0.30 1 834 74 74 LEU CG C 27.763 0.30 1 835 74 74 LEU CD1 C 24.403 0.30 2 836 74 74 LEU CD2 C 26.344 0.30 2 837 74 74 LEU N N 124.684 0.30 1 838 75 75 PHE H H 9.692 0.02 1 839 75 75 PHE HA H 5.243 0.02 1 840 75 75 PHE HB2 H 2.670 0.02 2 841 75 75 PHE HB3 H 3.271 0.02 2 842 75 75 PHE HD1 H 7.097 0.02 3 843 75 75 PHE HD2 H 7.097 0.02 3 844 75 75 PHE HE1 H 7.598 0.02 3 845 75 75 PHE HE2 H 7.598 0.02 3 846 75 75 PHE HZ H 7.330 0.02 1 847 75 75 PHE C C 174.813 0.30 1 848 75 75 PHE CA C 57.068 0.30 1 849 75 75 PHE CB C 42.649 0.30 1 850 75 75 PHE CD1 C 130.995 0.30 3 851 75 75 PHE CE1 C 132.177 0.30 3 852 75 75 PHE CZ C 130.222 0.30 1 853 75 75 PHE N N 126.827 0.30 1 854 76 76 ILE H H 8.612 0.02 1 855 76 76 ILE HA H 5.103 0.02 1 856 76 76 ILE HB H 1.595 0.02 1 857 76 76 ILE HG12 H 1.136 0.02 2 858 76 76 ILE HG13 H 1.478 0.02 2 859 76 76 ILE HG2 H 0.792 0.02 1 860 76 76 ILE HD1 H 0.806 0.02 1 861 76 76 ILE C C 176.242 0.30 1 862 76 76 ILE CA C 59.193 0.30 1 863 76 76 ILE CB C 40.525 0.30 1 864 76 76 ILE CG1 C 27.834 0.30 1 865 76 76 ILE CG2 C 17.393 0.30 1 866 76 76 ILE CD1 C 13.318 0.30 1 867 76 76 ILE N N 118.421 0.30 1 868 77 77 LYS H H 10.357 0.02 1 869 77 77 LYS HA H 4.192 0.02 1 870 77 77 LYS HB2 H 2.227 0.02 2 871 77 77 LYS HB3 H 1.698 0.02 2 872 77 77 LYS HG2 H 1.575 0.02 2 873 77 77 LYS HG3 H 1.575 0.02 2 874 77 77 LYS HD2 H 1.791 0.02 2 875 77 77 LYS HD3 H 1.791 0.02 2 876 77 77 LYS HE2 H 3.093 0.02 2 877 77 77 LYS HE3 H 2.903 0.02 2 878 77 77 LYS C C 175.887 0.30 1 879 77 77 LYS CA C 56.601 0.30 1 880 77 77 LYS CB C 30.599 0.30 1 881 77 77 LYS CG C 25.935 0.30 1 882 77 77 LYS CD C 29.196 0.30 1 883 77 77 LYS CE C 42.101 0.30 1 884 77 77 LYS N N 129.856 0.30 1 885 78 78 ALA H H 9.554 0.02 1 886 78 78 ALA HA H 3.838 0.02 1 887 78 78 ALA HB H 1.678 0.02 1 888 78 78 ALA C C 175.949 0.30 1 889 78 78 ALA CA C 53.518 0.30 1 890 78 78 ALA CB C 18.235 0.30 1 891 78 78 ALA N N 114.323 0.30 1 892 79 79 GLU H H 8.219 0.02 1 893 79 79 GLU HA H 4.764 0.02 1 894 79 79 GLU HB2 H 1.984 0.02 2 895 79 79 GLU HB3 H 2.073 0.02 2 896 79 79 GLU HG2 H 2.199 0.02 2 897 79 79 GLU HG3 H 2.348 0.02 2 898 79 79 GLU C C 175.200 0.30 1 899 79 79 GLU CA C 54.771 0.30 1 900 79 79 GLU CB C 32.002 0.30 1 901 79 79 GLU CG C 36.282 0.30 1 902 79 79 GLU N N 120.498 0.30 1 903 80 80 PHE H H 8.935 0.02 1 904 80 80 PHE HA H 3.392 0.02 1 905 80 80 PHE HB2 H 2.737 0.02 2 906 80 80 PHE HB3 H 2.791 0.02 2 907 80 80 PHE HD1 H 6.625 0.02 3 908 80 80 PHE HD2 H 6.625 0.02 3 909 80 80 PHE HE1 H 6.955 0.02 3 910 80 80 PHE HE2 H 6.955 0.02 3 911 80 80 PHE HZ H 6.840 0.02 1 912 80 80 PHE C C 175.280 0.30 1 913 80 80 PHE CA C 58.259 0.30 1 914 80 80 PHE CB C 38.548 0.30 1 915 80 80 PHE CD2 C 132.080 0.30 3 916 80 80 PHE CE2 C 130.544 0.30 3 917 80 80 PHE CZ C 128.887 0.30 1 918 80 80 PHE N N 125.962 0.30 1 919 81 81 VAL H H 8.288 0.02 1 920 81 81 VAL HA H 3.769 0.02 1 921 81 81 VAL HB H 1.463 0.02 1 922 81 81 VAL HG1 H 0.783 0.02 2 923 81 81 VAL HG2 H 0.616 0.02 2 924 81 81 VAL C C 174.733 0.30 1 925 81 81 VAL CA C 63.039 0.30 1 926 81 81 VAL CB C 32.638 0.30 1 927 81 81 VAL CG1 C 21.987 0.30 2 928 81 81 VAL CG2 C 21.388 0.30 2 929 81 81 VAL N N 128.637 0.30 1 930 82 82 GLY H H 5.816 0.02 1 931 82 82 GLY HA2 H 3.059 0.02 2 932 82 82 GLY HA3 H 3.853 0.02 2 933 82 82 GLY C C 172.515 0.30 1 934 82 82 GLY CA C 45.220 0.30 1 935 82 82 GLY N N 100.310 0.30 1 936 83 83 GLY H H 7.401 0.02 1 937 83 83 GLY HA2 H 3.757 0.02 2 938 83 83 GLY HA3 H 4.816 0.02 2 939 83 83 GLY C C 173.758 0.30 1 940 83 83 GLY CA C 43.823 0.30 1 941 83 83 GLY N N 104.342 0.30 1 942 84 84 LEU H H 8.807 0.02 1 943 84 84 LEU HA H 3.781 0.02 1 944 84 84 LEU HB2 H 1.879 0.02 2 945 84 84 LEU HB3 H 1.301 0.02 2 946 84 84 LEU HG H 1.721 0.02 1 947 84 84 LEU HD1 H 1.103 0.02 2 948 84 84 LEU HD2 H 0.874 0.02 2 949 84 84 LEU C C 178.245 0.30 1 950 84 84 LEU CA C 58.254 0.30 1 951 84 84 LEU CB C 42.602 0.30 1 952 84 84 LEU CG C 26.958 0.30 1 953 84 84 LEU CD1 C 26.178 0.30 2 954 84 84 LEU CD2 C 22.728 0.30 2 955 84 84 LEU N N 118.350 0.30 1 956 85 85 ASP H H 8.697 0.02 1 957 85 85 ASP HA H 4.266 0.02 1 958 85 85 ASP HB2 H 2.669 0.02 2 959 85 85 ASP HB3 H 2.610 0.02 2 960 85 85 ASP C C 178.296 0.30 1 961 85 85 ASP CA C 57.612 0.30 1 962 85 85 ASP CB C 39.499 0.30 1 963 85 85 ASP N N 118.373 0.30 1 964 86 86 ILE H H 7.605 0.02 1 965 86 86 ILE HA H 3.846 0.02 1 966 86 86 ILE HB H 1.706 0.02 1 967 86 86 ILE HG12 H 1.314 0.02 2 968 86 86 ILE HG13 H 1.500 0.02 2 969 86 86 ILE HG2 H 0.851 0.02 1 970 86 86 ILE HD1 H 0.822 0.02 1 971 86 86 ILE C C 177.657 0.30 1 972 86 86 ILE CA C 62.858 0.30 1 973 86 86 ILE CB C 37.513 0.30 1 974 86 86 ILE CG1 C 28.757 0.30 1 975 86 86 ILE CG2 C 17.947 0.30 1 976 86 86 ILE CD1 C 11.679 0.30 1 977 86 86 ILE N N 120.495 0.30 1 978 87 87 VAL H H 7.934 0.02 1 979 87 87 VAL HA H 3.307 0.02 1 980 87 87 VAL HB H 1.953 0.02 1 981 87 87 VAL HG1 H 0.784 0.02 2 982 87 87 VAL HG2 H 0.716 0.02 2 983 87 87 VAL C C 177.629 0.30 1 984 87 87 VAL CA C 67.711 0.30 1 985 87 87 VAL CB C 31.665 0.30 1 986 87 87 VAL CG1 C 20.919 0.30 2 987 87 87 VAL CG2 C 24.662 0.30 2 988 87 87 VAL N N 120.596 0.30 1 989 88 88 THR H H 8.719 0.02 1 990 88 88 THR HA H 3.822 0.02 1 991 88 88 THR HB H 4.281 0.02 1 992 88 88 THR HG2 H 1.226 0.02 1 993 88 88 THR C C 176.896 0.30 1 994 88 88 THR CA C 66.898 0.30 1 995 88 88 THR CB C 68.370 0.30 1 996 88 88 THR CG2 C 21.444 0.30 1 997 88 88 THR N N 112.971 0.30 1 998 89 89 LYS H H 7.568 0.02 1 999 89 89 LYS HA H 4.149 0.02 1 1000 89 89 LYS HB2 H 1.972 0.02 2 1001 89 89 LYS HB3 H 1.972 0.02 2 1002 89 89 LYS HG2 H 1.461 0.02 2 1003 89 89 LYS HG3 H 1.594 0.02 2 1004 89 89 LYS HD2 H 1.667 0.02 2 1005 89 89 LYS HD3 H 1.592 0.02 2 1006 89 89 LYS HE2 H 2.963 0.02 2 1007 89 89 LYS HE3 H 2.963 0.02 2 1008 89 89 LYS C C 179.648 0.30 1 1009 89 89 LYS CA C 59.626 0.30 1 1010 89 89 LYS CB C 32.088 0.30 1 1011 89 89 LYS CG C 25.048 0.30 1 1012 89 89 LYS CD C 29.251 0.30 1 1013 89 89 LYS CE C 42.100 0.30 1 1014 89 89 LYS N N 123.633 0.30 1 1015 90 90 MET H H 8.520 0.02 1 1016 90 90 MET HA H 4.333 0.02 1 1017 90 90 MET HB2 H 2.058 0.02 2 1018 90 90 MET HB3 H 1.927 0.02 2 1019 90 90 MET HG2 H 2.393 0.02 2 1020 90 90 MET HG3 H 2.881 0.02 2 1021 90 90 MET HE H 1.891 0.02 1 1022 90 90 MET C C 179.634 0.30 1 1023 90 90 MET CA C 58.590 0.30 1 1024 90 90 MET CB C 34.033 0.30 1 1025 90 90 MET CG C 32.236 0.30 1 1026 90 90 MET CE C 16.386 0.30 1 1027 90 90 MET N N 118.147 0.30 1 1028 91 91 LEU H H 8.792 0.02 1 1029 91 91 LEU HA H 4.200 0.02 1 1030 91 91 LEU HB2 H 2.193 0.02 2 1031 91 91 LEU HB3 H 1.573 0.02 2 1032 91 91 LEU HG H 1.583 0.02 1 1033 91 91 LEU HD1 H 0.974 0.02 2 1034 91 91 LEU HD2 H 0.945 0.02 2 1035 91 91 LEU C C 179.696 0.30 1 1036 91 91 LEU CA C 58.081 0.30 1 1037 91 91 LEU CB C 41.861 0.30 1 1038 91 91 LEU CG C 27.096 0.30 1 1039 91 91 LEU CD1 C 25.907 0.30 2 1040 91 91 LEU CD2 C 23.573 0.30 2 1041 91 91 LEU N N 124.789 0.30 1 1042 92 92 GLU H H 7.999 0.02 1 1043 92 92 GLU HA H 4.017 0.02 1 1044 92 92 GLU HB2 H 2.136 0.02 2 1045 92 92 GLU HB3 H 2.136 0.02 2 1046 92 92 GLU HG2 H 2.290 0.02 2 1047 92 92 GLU HG3 H 2.485 0.02 2 1048 92 92 GLU C C 178.352 0.30 1 1049 92 92 GLU CA C 59.078 0.30 1 1050 92 92 GLU CB C 29.691 0.30 1 1051 92 92 GLU CG C 36.268 0.30 1 1052 92 92 GLU N N 118.965 0.30 1 1053 93 93 SER H H 8.270 0.02 1 1054 93 93 SER HA H 4.406 0.02 1 1055 93 93 SER HB2 H 4.139 0.02 2 1056 93 93 SER HB3 H 3.951 0.02 2 1057 93 93 SER C C 175.948 0.30 1 1058 93 93 SER CA C 59.192 0.30 1 1059 93 93 SER CB C 64.227 0.30 1 1060 93 93 SER N N 111.381 0.30 1 1061 94 94 GLY H H 7.406 0.02 1 1062 94 94 GLY HA2 H 4.591 0.02 2 1063 94 94 GLY HA3 H 4.062 0.02 2 1064 94 94 GLY C C 174.906 0.30 1 1065 94 94 GLY CA C 45.383 0.30 1 1066 94 94 GLY N N 109.172 0.30 1 1067 95 95 ASP H H 8.337 0.02 1 1068 95 95 ASP HA H 4.479 0.02 1 1069 95 95 ASP HB2 H 2.348 0.02 2 1070 95 95 ASP HB3 H 2.643 0.02 2 1071 95 95 ASP C C 178.486 0.30 1 1072 95 95 ASP CA C 57.251 0.30 1 1073 95 95 ASP CB C 41.370 0.30 1 1074 95 95 ASP N N 122.640 0.30 1 1075 96 96 LEU H H 7.992 0.02 1 1076 96 96 LEU HA H 4.081 0.02 1 1077 96 96 LEU HB2 H 1.132 0.02 2 1078 96 96 LEU HB3 H 1.839 0.02 2 1079 96 96 LEU HG H 1.437 0.02 1 1080 96 96 LEU HD1 H 0.791 0.02 2 1081 96 96 LEU HD2 H 0.725 0.02 2 1082 96 96 LEU C C 177.070 0.30 1 1083 96 96 LEU CA C 57.960 0.30 1 1084 96 96 LEU CB C 40.902 0.30 1 1085 96 96 LEU CG C 27.275 0.30 1 1086 96 96 LEU CD1 C 22.507 0.30 2 1087 96 96 LEU CD2 C 26.853 0.30 2 1088 96 96 LEU N N 122.329 0.30 1 1089 97 97 LYS H H 8.254 0.02 1 1090 97 97 LYS HA H 3.921 0.02 1 1091 97 97 LYS HB2 H 1.794 0.02 2 1092 97 97 LYS HB3 H 1.824 0.02 2 1093 97 97 LYS HG2 H 1.507 0.02 2 1094 97 97 LYS HG3 H 1.387 0.02 2 1095 97 97 LYS HD2 H 1.478 0.02 2 1096 97 97 LYS HD3 H 1.718 0.02 2 1097 97 97 LYS HE2 H 2.991 0.02 2 1098 97 97 LYS HE3 H 2.991 0.02 2 1099 97 97 LYS C C 178.245 0.30 1 1100 97 97 LYS CA C 60.100 0.30 1 1101 97 97 LYS CB C 31.928 0.30 1 1102 97 97 LYS CG C 25.643 0.30 1 1103 97 97 LYS CD C 29.253 0.30 1 1104 97 97 LYS CE C 41.883 0.30 1 1105 97 97 LYS N N 118.159 0.30 1 1106 98 98 LYS H H 7.388 0.02 1 1107 98 98 LYS HA H 3.937 0.02 1 1108 98 98 LYS HB2 H 1.855 0.02 2 1109 98 98 LYS HB3 H 1.899 0.02 2 1110 98 98 LYS HG2 H 1.401 0.02 2 1111 98 98 LYS HG3 H 1.545 0.02 2 1112 98 98 LYS HD2 H 1.672 0.02 2 1113 98 98 LYS HD3 H 1.672 0.02 2 1114 98 98 LYS HE2 H 3.006 0.02 2 1115 98 98 LYS HE3 H 3.006 0.02 2 1116 98 98 LYS C C 177.471 0.30 1 1117 98 98 LYS CA C 59.930 0.30 1 1118 98 98 LYS CB C 32.740 0.30 1 1119 98 98 LYS CG C 25.165 0.30 1 1120 98 98 LYS CD C 29.202 0.30 1 1121 98 98 LYS CE C 42.137 0.30 1 1122 98 98 LYS N N 117.677 0.30 1 1123 99 99 MET H H 7.934 0.02 1 1124 99 99 MET HA H 4.138 0.02 1 1125 99 99 MET HB2 H 2.250 0.02 2 1126 99 99 MET HB3 H 2.135 0.02 2 1127 99 99 MET HG2 H 2.646 0.02 2 1128 99 99 MET HG3 H 2.256 0.02 2 1129 99 99 MET HE H 1.989 0.02 1 1130 99 99 MET C C 178.018 0.30 1 1131 99 99 MET CA C 59.151 0.30 1 1132 99 99 MET CB C 32.550 0.30 1 1133 99 99 MET CG C 31.835 0.30 1 1134 99 99 MET CE C 17.364 0.30 1 1135 99 99 MET N N 119.426 0.30 1 1136 100 100 LEU H H 8.131 0.02 1 1137 100 100 LEU HA H 3.791 0.02 1 1138 100 100 LEU HB2 H 1.997 0.02 2 1139 100 100 LEU HB3 H 1.414 0.02 2 1140 100 100 LEU HG H 1.907 0.02 1 1141 100 100 LEU HD1 H 0.853 0.02 2 1142 100 100 LEU HD2 H 0.797 0.02 2 1143 100 100 LEU C C 178.592 0.30 1 1144 100 100 LEU CA C 58.602 0.30 1 1145 100 100 LEU CB C 40.700 0.30 1 1146 100 100 LEU CG C 26.888 0.30 1 1147 100 100 LEU CD1 C 27.512 0.30 2 1148 100 100 LEU CD2 C 23.838 0.30 2 1149 100 100 LEU N N 118.006 0.30 1 1150 101 101 ARG H H 8.045 0.02 1 1151 101 101 ARG HA H 4.126 0.02 1 1152 101 101 ARG HB2 H 1.978 0.02 2 1153 101 101 ARG HB3 H 1.942 0.02 2 1154 101 101 ARG HG2 H 1.843 0.02 2 1155 101 101 ARG HG3 H 1.666 0.02 2 1156 101 101 ARG HD2 H 3.210 0.02 2 1157 101 101 ARG HD3 H 3.210 0.02 2 1158 101 101 ARG C C 181.117 0.30 1 1159 101 101 ARG CA C 59.277 0.30 1 1160 101 101 ARG CB C 29.792 0.30 1 1161 101 101 ARG CG C 27.420 0.30 1 1162 101 101 ARG CD C 43.416 0.30 1 1163 101 101 ARG N N 118.551 0.30 1 1164 102 102 ASP H H 8.828 0.02 1 1165 102 102 ASP HA H 4.405 0.02 1 1166 102 102 ASP HB2 H 2.916 0.02 2 1167 102 102 ASP HB3 H 2.699 0.02 2 1168 102 102 ASP C C 178.405 0.30 1 1169 102 102 ASP CA C 57.302 0.30 1 1170 102 102 ASP CB C 40.313 0.30 1 1171 102 102 ASP N N 122.544 0.30 1 1172 103 103 LYS H H 7.847 0.02 1 1173 103 103 LYS HA H 4.396 0.02 1 1174 103 103 LYS HB2 H 1.846 0.02 2 1175 103 103 LYS HB3 H 2.020 0.02 2 1176 103 103 LYS HG2 H 0.897 0.02 2 1177 103 103 LYS HG3 H 0.897 0.02 2 1178 103 103 LYS HD2 H 1.674 0.02 2 1179 103 103 LYS HD3 H 1.476 0.02 2 1180 103 103 LYS HE2 H 2.975 0.02 2 1181 103 103 LYS HE3 H 2.975 0.02 2 1182 103 103 LYS C C 176.282 0.30 1 1183 103 103 LYS CA C 55.324 0.30 1 1184 103 103 LYS CB C 32.715 0.30 1 1185 103 103 LYS CG C 25.193 0.30 1 1186 103 103 LYS CD C 29.189 0.30 1 1187 103 103 LYS CE C 42.221 0.30 1 1188 103 103 LYS N N 116.177 0.30 1 1189 104 104 GLY H H 7.930 0.02 1 1190 104 104 GLY HA2 H 3.841 0.02 2 1191 104 104 GLY HA3 H 4.015 0.02 2 1192 104 104 GLY C C 174.450 0.30 1 1193 104 104 GLY CA C 46.323 0.30 1 1194 104 104 GLY N N 108.597 0.30 1 1195 105 105 ILE H H 8.323 0.02 1 1196 105 105 ILE HA H 4.109 0.02 1 1197 105 105 ILE HB H 1.648 0.02 1 1198 105 105 ILE HG12 H 1.422 0.02 2 1199 105 105 ILE HG13 H 1.011 0.02 2 1200 105 105 ILE HG2 H 0.913 0.02 1 1201 105 105 ILE HD1 H 0.834 0.02 1 1202 105 105 ILE C C 175.374 0.30 1 1203 105 105 ILE CA C 60.643 0.30 1 1204 105 105 ILE CB C 38.688 0.30 1 1205 105 105 ILE CG1 C 27.493 0.30 1 1206 105 105 ILE CG2 C 17.909 0.30 1 1207 105 105 ILE CD1 C 15.331 0.30 1 1208 105 105 ILE N N 123.232 0.30 1 1209 106 106 THR H H 8.521 0.02 1 1210 106 106 THR HA H 4.155 0.02 1 1211 106 106 THR HB H 4.097 0.02 1 1212 106 106 THR HG2 H 1.208 0.02 1 1213 106 106 THR C C 173.223 0.30 1 1214 106 106 THR CA C 63.189 0.30 1 1215 106 106 THR CB C 69.242 0.30 1 1216 106 106 THR CG2 C 21.650 0.30 1 1217 106 106 THR N N 123.522 0.30 1 1218 107 107 CYS H H 8.247 0.02 1 1219 107 107 CYS HA H 4.867 0.02 1 1220 107 107 CYS HB2 H 3.036 0.02 2 1221 107 107 CYS HB3 H 2.911 0.02 2 1222 107 107 CYS C C 173.798 0.30 1 1223 107 107 CYS CA C 56.552 0.30 1 1224 107 107 CYS CB C 30.462 0.30 1 1225 107 107 CYS N N 120.688 0.30 1 1226 108 108 ARG H H 8.512 0.02 1 1227 108 108 ARG HA H 4.291 0.02 1 1228 108 108 ARG HB2 H 1.688 0.02 2 1229 108 108 ARG HB3 H 1.810 0.02 2 1230 108 108 ARG HG2 H 1.613 0.02 2 1231 108 108 ARG HG3 H 1.684 0.02 2 1232 108 108 ARG HD2 H 3.177 0.02 2 1233 108 108 ARG HD3 H 3.227 0.02 2 1234 108 108 ARG C C 175.547 0.30 1 1235 108 108 ARG CA C 56.300 0.30 1 1236 108 108 ARG CB C 31.276 0.30 1 1237 108 108 ARG CG C 27.347 0.30 1 1238 108 108 ARG CD C 43.416 0.30 1 1239 108 108 ARG N N 122.349 0.30 1 1240 109 109 ASP H H 8.399 0.02 1 1241 109 109 ASP HA H 4.625 0.02 1 1242 109 109 ASP HB2 H 2.538 0.02 2 1243 109 109 ASP HB3 H 2.760 0.02 2 1244 109 109 ASP C C 174.973 0.30 1 1245 109 109 ASP CA C 54.239 0.30 1 1246 109 109 ASP CB C 40.956 0.30 1 1247 109 109 ASP N N 121.453 0.30 1 1248 110 110 LEU H H 7.759 0.02 1 1249 110 110 LEU HA H 4.156 0.02 1 1250 110 110 LEU HB2 H 1.572 0.02 2 1251 110 110 LEU HB3 H 1.572 0.02 2 1252 110 110 LEU HG H 1.587 0.02 1 1253 110 110 LEU HD1 H 0.892 0.02 2 1254 110 110 LEU HD2 H 0.851 0.02 2 1255 110 110 LEU C C 182.410 0.30 1 1256 110 110 LEU CA C 56.779 0.30 1 1257 110 110 LEU CB C 43.474 0.30 1 1258 110 110 LEU CG C 25.082 0.30 1 1259 110 110 LEU CD1 C 25.178 0.30 2 1260 110 110 LEU CD2 C 23.913 0.30 2 1261 110 110 LEU N N 128.386 0.30 1 stop_ save_