data_26025 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for Q4DY78 ; _BMRB_accession_number 26025 _BMRB_flat_file_name bmr26025.str _Entry_type original _Submission_date 2016-04-03 _Accession_date 2016-04-03 _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 D'Andrea Everton D. . 2 Diehl Anne . . 3 Schmieder Peter . . 4 Oschkinat Hartmut . . 5 Pires Jose R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 618 "13C chemical shifts" 451 "15N chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-12 update BMRB 'update entry citation' 2016-07-12 original author 'original release' stop_ _Original_release_date 2016-07-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Chemical shift assignments and secondary structure prediction for Q4DY78, a conserved kinetoplastid-specific protein from Trypanosoma cruzi ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27356988 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 D'Andrea Everton D. . 2 Diehl Anne . . 3 Schmieder Peter . . 4 Oschkinat Hartmut . . 5 Pires Jose R. . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 10 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 325 _Page_last 328 _Year 2016 _Details . loop_ _Keyword 'Hypothetical protein' Kinetoplastids 'NMR Assignments' 'Neglected diseases' Q4DY78 'Trypanosoma cruzi' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Q4DY78 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Q4DY78 monomer' $Q4DY78 stop_ _System_molecular_weight 12510 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Q4DY78 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Q4DY78 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; GSAMGHMVKISHEDTQRIKT AFLSYAQGQDKVTEAMIDQL ICGAFPGLSWEQLQEKKKGR AAANGYDRSAFFSLVASDEQ YVRFIAQHFPCAPEEEKPPE IDALELKTQKGF ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 ALA 4 MET 5 GLY 6 HIS 7 MET 8 VAL 9 LYS 10 ILE 11 SER 12 HIS 13 GLU 14 ASP 15 THR 16 GLN 17 ARG 18 ILE 19 LYS 20 THR 21 ALA 22 PHE 23 LEU 24 SER 25 TYR 26 ALA 27 GLN 28 GLY 29 GLN 30 ASP 31 LYS 32 VAL 33 THR 34 GLU 35 ALA 36 MET 37 ILE 38 ASP 39 GLN 40 LEU 41 ILE 42 CYS 43 GLY 44 ALA 45 PHE 46 PRO 47 GLY 48 LEU 49 SER 50 TRP 51 GLU 52 GLN 53 LEU 54 GLN 55 GLU 56 LYS 57 LYS 58 LYS 59 GLY 60 ARG 61 ALA 62 ALA 63 ALA 64 ASN 65 GLY 66 TYR 67 ASP 68 ARG 69 SER 70 ALA 71 PHE 72 PHE 73 SER 74 LEU 75 VAL 76 ALA 77 SER 78 ASP 79 GLU 80 GLN 81 TYR 82 VAL 83 ARG 84 PHE 85 ILE 86 ALA 87 GLN 88 HIS 89 PHE 90 PRO 91 CYS 92 ALA 93 PRO 94 GLU 95 GLU 96 GLU 97 LYS 98 PRO 99 PRO 100 GLU 101 ILE 102 ASP 103 ALA 104 LEU 105 GLU 106 LEU 107 LYS 108 THR 109 GLN 110 LYS 111 GLY 112 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Q4DY78 'Trypanosoma cruzi' 5693 Eukaryota . Trypanosoma cruzi Tc00.1047053511907.89 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 _Details $Q4DY78 'recombinant technology' . Escherichia coli BL21(DE3)Star pGEX-4T2 'Thrombin cleavage site' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Unlabeled, 0.4 mM, PBS buffer, pH 7.4, added 10 mM DTT' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Q4DY78 0.4 mM 'natural abundance' Na2HPO4 10 mM 'natural abundance' KH2PO4 1.8 mM 'natural abundance' NaCl 140 mM 'natural abundance' KCl 2.7 mM 'natural abundance' DTT 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '15N labeled in PBS buffer, pH 7.4, added 10 mM DTT' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Q4DY78 0.3 mM [U-15N] Na2HPO4 10 mM 'natural abundance' KH2PO4 1.8 mM 'natural abundance' NaCl 140 mM 'natural abundance' KCl 2.7 mM 'natural abundance' DTT 10 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '13C, 15N double-labeled, 0.8 mM, in PBS buffer, pH 7.4, added 10 mM DTT' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Q4DY78 0.8 mM '[U-100% 13C; U-100% 15N]' Na2HPO4 10 mM 'natural abundance' KH2PO4 1.8 mM 'natural abundance' NaCl 140 mM 'natural abundance' KCl 2.7 mM 'natural abundance' DTT 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version + loop_ _Vendor _Address _Electronic_address 'Shen, Delaglio, Cornilescu, Bax' . . stop_ loop_ _Task 'secondary structure prediction' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'data acquisition' 'data processing' stop_ _Details . save_ save_AVS _Saveframe_category software _Name AVS _Version . loop_ _Vendor _Address _Electronic_address 'Moseley and Montelione' . . stop_ loop_ _Task 'chemical shift validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 600 _Details 'TXI 5 mm triple resonance cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 800 _Details 'TXI 5 mm triple resonance probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_HNCO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details Fhsqcwtgf3scu save_ save_2D_1H-13C_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details noesyhsqcetgp3d save_ save_2D_1H-1H_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details mlevgpph19 save_ save_2D_1H-1H_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details Fnoesywtg save_ save_3D_CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details cbcaconhgp3d save_ save_3D_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details hncacbgp3d save_ save_3D_HBHA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details hbhaconhgp3d save_ save_3D_1H-15N_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details Fdiphsqcwtgf3 save_ save_3D_HCCH-COSY _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _BMRB_pulse_sequence_accession_number . _Details Fhcchcosy save_ save_3D_HCCH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details pFhcchflopsy save_ save_3D_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details b_hncogp3d save_ save_3D_1H-15N_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details MFnoehsqcwtgf3 save_ save_3D_1H-13C_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _BMRB_pulse_sequence_accession_number . _Details MFnoehsqcwtgf2 save_ ####################### # Sample conditions # ####################### save_sample_1_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_2_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_3_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 . 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D 1H-15N TOCSY' '3D HCCH-COSY' '3D HCCH-TOCSY' '3D HNCO' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_2 $sample_3 $sample_1 stop_ _Sample_conditions_label $sample_1_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Q4DY78 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 7 7 MET HA H 4.555 0.005 1 2 7 7 MET HB2 H 2.030 0.027 2 3 7 7 MET HB3 H 1.998 0.008 2 4 7 7 MET HG2 H 2.552 0.008 2 5 7 7 MET HG3 H 2.477 0.006 2 6 7 7 MET C C 176.326 0.5 1 7 7 7 MET CA C 55.858 0.058 1 8 7 7 MET CB C 34.154 0.064 1 9 7 7 MET CG C 32.597 0.117 1 10 8 8 VAL H H 8.375 0.008 1 11 8 8 VAL HA H 4.085 0.016 1 12 8 8 VAL HB H 2.110 0.007 1 13 8 8 VAL HG1 H 0.902 0.007 2 14 8 8 VAL HG2 H 0.903 0.007 2 15 8 8 VAL C C 175.817 0.5 1 16 8 8 VAL CA C 62.478 0.114 1 17 8 8 VAL CB C 33.362 0.116 1 18 8 8 VAL CG1 C 21.788 0.082 2 19 8 8 VAL CG2 C 21.792 0.087 2 20 8 8 VAL N N 122.004 0.122 1 21 9 9 LYS H H 8.468 0.009 1 22 9 9 LYS HA H 4.349 0.021 1 23 9 9 LYS HB2 H 1.804 0.032 1 24 9 9 LYS HB3 H 1.804 0.031 1 25 9 9 LYS HG2 H 1.468 0.012 2 26 9 9 LYS HG3 H 1.469 0.011 2 27 9 9 LYS HD2 H 1.697 0.006 2 28 9 9 LYS HD3 H 1.698 0.006 2 29 9 9 LYS HE2 H 3.005 0.016 2 30 9 9 LYS HE3 H 3.010 0.011 2 31 9 9 LYS C C 176.220 0.5 1 32 9 9 LYS CA C 56.265 0.006 1 33 9 9 LYS CB C 33.154 0.077 1 34 9 9 LYS CG C 25.276 0.081 1 35 9 9 LYS CD C 29.883 0.071 1 36 9 9 LYS CE C 42.921 0.066 1 37 9 9 LYS N N 125.985 0.031 1 38 10 10 ILE H H 8.222 0.003 1 39 10 10 ILE HA H 4.524 0.010 1 40 10 10 ILE HB H 1.937 0.012 1 41 10 10 ILE HG12 H 1.568 0.006 2 42 10 10 ILE HG13 H 1.218 0.011 2 43 10 10 ILE HG2 H 1.016 0.010 1 44 10 10 ILE HD1 H 0.767 0.006 1 45 10 10 ILE C C 176.750 0.5 1 46 10 10 ILE CA C 60.593 0.003 1 47 10 10 ILE CB C 39.925 0.066 1 48 10 10 ILE CG1 C 27.720 0.093 1 49 10 10 ILE CG2 C 19.105 0.054 1 50 10 10 ILE CD1 C 13.420 0.074 1 51 10 10 ILE N N 125.316 0.059 1 52 11 11 SER H H 9.805 0.003 1 53 11 11 SER HA H 4.642 0.005 1 54 11 11 SER HB2 H 4.498 0.008 2 55 11 11 SER HB3 H 4.107 0.012 2 56 11 11 SER C C 179.303 0.5 1 57 11 11 SER CA C 58.100 0.081 1 58 11 11 SER CB C 66.383 0.099 1 59 11 11 SER N N 125.092 0.024 1 60 12 12 HIS H H 7.943 0.04 1 61 12 12 HIS HA H 4.435 0.007 1 62 12 12 HIS HB2 H 3.307 0.002 2 63 12 12 HIS HB3 H 3.167 0.006 2 64 12 12 HIS HD2 H 7.033 0.04 1 65 12 12 HIS C C 178.556 0.5 1 66 12 12 HIS CA C 61.010 0.045 1 67 12 12 HIS CB C 30.797 0.100 1 68 12 12 HIS CD2 C 120.388 0.5 1 69 12 12 HIS N N 120.660 0.5 1 70 13 13 GLU H H 8.824 0.004 1 71 13 13 GLU HA H 3.980 0.011 1 72 13 13 GLU HB2 H 2.087 0.011 2 73 13 13 GLU HB3 H 1.913 0.017 2 74 13 13 GLU HG2 H 2.370 0.007 2 75 13 13 GLU HG3 H 2.370 0.007 2 76 13 13 GLU C C 179.453 0.5 1 77 13 13 GLU CA C 60.887 0.255 1 78 13 13 GLU CB C 29.886 0.139 1 79 13 13 GLU CG C 38.052 0.076 1 80 13 13 GLU N N 119.608 0.098 1 81 14 14 ASP H H 8.074 0.003 1 82 14 14 ASP HA H 4.407 0.009 1 83 14 14 ASP HB2 H 3.073 0.010 2 84 14 14 ASP HB3 H 2.415 0.006 2 85 14 14 ASP C C 179.091 0.5 1 86 14 14 ASP CA C 58.812 0.064 1 87 14 14 ASP CB C 41.190 0.088 1 88 14 14 ASP N N 119.286 0.102 1 89 15 15 THR H H 8.499 0.004 1 90 15 15 THR HA H 3.890 0.004 1 91 15 15 THR HB H 4.528 0.010 1 92 15 15 THR HG2 H 1.314 0.009 1 93 15 15 THR C C 176.929 0.5 1 94 15 15 THR CA C 68.641 0.088 1 95 15 15 THR CB C 68.816 0.124 1 96 15 15 THR CG2 C 22.546 0.027 1 97 15 15 THR N N 116.714 0.079 1 98 16 16 GLN H H 7.729 0.008 1 99 16 16 GLN HA H 4.106 0.006 1 100 16 16 GLN HB2 H 2.379 0.006 2 101 16 16 GLN HB3 H 2.379 0.006 2 102 16 16 GLN HG2 H 2.250 0.015 2 103 16 16 GLN HG3 H 2.255 0.019 2 104 16 16 GLN HE21 H 7.556 0.001 1 105 16 16 GLN HE22 H 6.813 0.021 1 106 16 16 GLN C C 180.044 0.5 1 107 16 16 GLN CA C 59.028 0.242 1 108 16 16 GLN CB C 28.968 0.086 1 109 16 16 GLN CG C 34.426 0.111 1 110 16 16 GLN CD C 180.676 0.5 1 111 16 16 GLN N N 119.349 0.090 1 112 16 16 GLN NE2 N 111.852 0.174 1 113 17 17 ARG H H 8.055 0.004 1 114 17 17 ARG HA H 4.298 0.007 1 115 17 17 ARG HB2 H 2.091 0.013 2 116 17 17 ARG HB3 H 2.093 0.012 2 117 17 17 ARG HD2 H 3.687 0.007 2 118 17 17 ARG HD3 H 3.239 0.005 2 119 17 17 ARG C C 178.824 0.5 1 120 17 17 ARG CA C 60.643 0.133 1 121 17 17 ARG CB C 31.365 0.069 1 122 17 17 ARG CD C 45.368 0.065 1 123 17 17 ARG N N 121.923 0.061 1 124 18 18 ILE H H 8.794 0.003 1 125 18 18 ILE HA H 3.638 0.003 1 126 18 18 ILE HB H 1.898 0.007 1 127 18 18 ILE HG12 H 2.182 0.007 2 128 18 18 ILE HG13 H 0.793 0.010 2 129 18 18 ILE HG2 H 0.675 0.010 1 130 18 18 ILE HD1 H 0.711 0.010 1 131 18 18 ILE C C 178.353 0.5 1 132 18 18 ILE CA C 66.939 0.083 1 133 18 18 ILE CB C 38.556 0.135 1 134 18 18 ILE CG1 C 30.791 0.060 1 135 18 18 ILE CG2 C 18.731 0.108 1 136 18 18 ILE CD1 C 15.518 0.018 1 137 18 18 ILE N N 120.737 0.043 1 138 19 19 LYS H H 7.966 0.005 1 139 19 19 LYS HA H 4.073 0.015 1 140 19 19 LYS HB2 H 2.077 0.013 2 141 19 19 LYS HB3 H 2.078 0.012 2 142 19 19 LYS HG2 H 1.460 0.021 2 143 19 19 LYS HG3 H 1.463 0.016 2 144 19 19 LYS HD2 H 1.696 0.007 1 145 19 19 LYS HD3 H 1.696 0.007 1 146 19 19 LYS HE2 H 2.933 0.020 2 147 19 19 LYS HE3 H 2.938 0.022 2 148 19 19 LYS C C 179.331 0.5 1 149 19 19 LYS CA C 61.186 0.074 1 150 19 19 LYS CB C 32.955 0.105 1 151 19 19 LYS CG C 25.282 0.073 1 152 19 19 LYS CD C 29.907 0.082 1 153 19 19 LYS CE C 42.857 0.103 1 154 19 19 LYS N N 120.166 0.111 1 155 20 20 THR H H 7.762 0.005 1 156 20 20 THR HA H 3.859 0.009 1 157 20 20 THR HB H 4.542 0.008 1 158 20 20 THR HG2 H 1.386 0.005 1 159 20 20 THR C C 177.107 0.5 1 160 20 20 THR CA C 67.165 0.042 1 161 20 20 THR CB C 69.113 0.077 1 162 20 20 THR CG2 C 23.639 0.053 1 163 20 20 THR N N 117.282 0.043 1 164 21 21 ALA H H 8.566 0.003 1 165 21 21 ALA HA H 2.827 0.005 1 166 21 21 ALA HB H 1.092 0.003 1 167 21 21 ALA C C 178.428 0.5 1 168 21 21 ALA CA C 55.814 0.047 1 169 21 21 ALA CB C 18.818 0.086 1 170 21 21 ALA N N 125.740 0.055 1 171 22 22 PHE H H 8.628 0.010 1 172 22 22 PHE HA H 2.745 0.010 1 173 22 22 PHE HB2 H 3.014 0.008 2 174 22 22 PHE HB3 H 2.780 0.013 2 175 22 22 PHE HD1 H 6.540 0.020 3 176 22 22 PHE HD2 H 6.540 0.020 3 177 22 22 PHE HE1 H 7.128 0.013 3 178 22 22 PHE HE2 H 7.128 0.013 3 179 22 22 PHE HZ H 7.153 0.021 1 180 22 22 PHE C C 176.155 0.5 1 181 22 22 PHE CA C 62.897 0.022 1 182 22 22 PHE CB C 38.791 0.109 1 183 22 22 PHE CD1 C 131.837 0.105 3 184 22 22 PHE CD2 C 131.837 0.105 3 185 22 22 PHE CE1 C 130.251 0.066 3 186 22 22 PHE CE2 C 130.251 0.066 3 187 22 22 PHE CZ C 131.002 0.5 1 188 22 22 PHE N N 118.621 0.036 1 189 23 23 LEU H H 7.544 0.005 1 190 23 23 LEU HA H 3.736 0.008 1 191 23 23 LEU HB2 H 1.956 0.010 2 192 23 23 LEU HB3 H 1.528 0.012 2 193 23 23 LEU HG H 1.970 0.010 1 194 23 23 LEU HD1 H 0.996 0.006 2 195 23 23 LEU HD2 H 0.983 0.009 2 196 23 23 LEU C C 180.970 0.5 1 197 23 23 LEU CA C 58.148 0.026 1 198 23 23 LEU CB C 42.456 0.046 1 199 23 23 LEU CG C 27.654 0.088 1 200 23 23 LEU CD1 C 23.581 0.064 2 201 23 23 LEU CD2 C 26.356 0.063 2 202 23 23 LEU N N 115.775 0.068 1 203 24 24 SER H H 7.847 0.003 1 204 24 24 SER HA H 4.157 0.011 1 205 24 24 SER HB2 H 3.840 0.016 2 206 24 24 SER HB3 H 3.866 0.025 2 207 24 24 SER C C 178.392 0.5 1 208 24 24 SER CA C 61.982 0.109 1 209 24 24 SER CB C 63.976 0.069 1 210 24 24 SER N N 114.543 0.044 1 211 25 25 TYR H H 8.517 0.010 1 212 25 25 TYR HA H 4.287 0.010 1 213 25 25 TYR HB2 H 2.897 0.011 2 214 25 25 TYR HB3 H 2.456 0.018 2 215 25 25 TYR HD1 H 7.156 0.012 3 216 25 25 TYR HD2 H 7.156 0.012 3 217 25 25 TYR HE1 H 6.788 0.022 3 218 25 25 TYR HE2 H 6.788 0.022 3 219 25 25 TYR C C 177.762 0.5 1 220 25 25 TYR CA C 61.564 0.109 1 221 25 25 TYR CB C 38.814 0.091 1 222 25 25 TYR CD1 C 132.177 0.163 3 223 25 25 TYR CD2 C 132.177 0.163 3 224 25 25 TYR CE1 C 118.576 0.049 3 225 25 25 TYR CE2 C 118.576 0.049 3 226 25 25 TYR N N 118.813 0.027 1 227 26 26 ALA H H 8.434 0.003 1 228 26 26 ALA HA H 3.864 0.005 1 229 26 26 ALA HB H 0.654 0.006 1 230 26 26 ALA C C 179.578 0.5 1 231 26 26 ALA CA C 54.473 0.102 1 232 26 26 ALA CB C 18.442 0.252 1 233 26 26 ALA N N 120.112 0.034 1 234 27 27 GLN H H 7.511 0.002 1 235 27 27 GLN HA H 4.034 0.012 1 236 27 27 GLN HB2 H 2.219 0.007 2 237 27 27 GLN HB3 H 2.222 0.009 2 238 27 27 GLN HG2 H 2.382 0.019 2 239 27 27 GLN HG3 H 2.387 0.015 2 240 27 27 GLN HE21 H 7.043 0.011 1 241 27 27 GLN HE22 H 6.924 0.008 1 242 27 27 GLN C C 176.684 0.5 1 243 27 27 GLN CA C 57.341 0.010 1 244 27 27 GLN CB C 27.833 0.050 1 245 27 27 GLN CG C 37.136 0.078 1 246 27 27 GLN CD C 180.116 0.5 1 247 27 27 GLN N N 113.475 0.038 1 248 27 27 GLN NE2 N 111.340 0.102 1 249 28 28 GLY H H 8.815 0.002 1 250 28 28 GLY HA2 H 4.233 0.006 2 251 28 28 GLY HA3 H 3.636 0.008 2 252 28 28 GLY C C 175.238 0.5 1 253 28 28 GLY CA C 46.022 0.035 1 254 28 28 GLY N N 105.255 0.018 1 255 29 29 GLN H H 7.478 0.009 1 256 29 29 GLN HA H 4.653 0.009 1 257 29 29 GLN HB2 H 2.541 0.009 2 258 29 29 GLN HB3 H 2.359 0.009 2 259 29 29 GLN HG2 H 2.422 0.013 2 260 29 29 GLN HG3 H 2.421 0.013 2 261 29 29 GLN HE21 H 7.592 0.001 1 262 29 29 GLN HE22 H 6.880 0.011 1 263 29 29 GLN C C 175.319 0.5 1 264 29 29 GLN CA C 54.709 0.003 1 265 29 29 GLN CB C 30.341 0.197 1 266 29 29 GLN CG C 34.818 0.131 1 267 29 29 GLN CD C 180.951 0.5 1 268 29 29 GLN N N 118.184 0.026 1 269 29 29 GLN NE2 N 113.072 0.131 1 270 30 30 ASP H H 8.539 0.005 1 271 30 30 ASP HA H 4.684 0.011 1 272 30 30 ASP HB2 H 2.822 0.009 2 273 30 30 ASP HB3 H 2.821 0.009 2 274 30 30 ASP C C 175.850 0.5 1 275 30 30 ASP CA C 55.768 0.095 1 276 30 30 ASP CB C 41.768 0.056 1 277 30 30 ASP N N 116.339 0.073 1 278 31 31 LYS H H 7.247 0.006 1 279 31 31 LYS HA H 4.974 0.010 1 280 31 31 LYS HB2 H 1.594 0.007 1 281 31 31 LYS HB3 H 1.593 0.007 1 282 31 31 LYS HG2 H 1.394 0.014 2 283 31 31 LYS HG3 H 1.245 0.005 2 284 31 31 LYS HD2 H 1.614 0.011 2 285 31 31 LYS HD3 H 1.610 0.014 2 286 31 31 LYS HE2 H 2.994 0.008 2 287 31 31 LYS HE3 H 2.995 0.006 2 288 31 31 LYS C C 174.993 0.5 1 289 31 31 LYS CA C 55.217 0.074 1 290 31 31 LYS CB C 37.106 0.058 1 291 31 31 LYS CG C 25.454 0.071 1 292 31 31 LYS CD C 30.035 0.085 1 293 31 31 LYS CE C 43.013 0.071 1 294 31 31 LYS N N 114.371 0.021 1 295 32 32 VAL H H 8.943 0.005 1 296 32 32 VAL HA H 4.067 0.014 1 297 32 32 VAL HB H 2.008 0.015 1 298 32 32 VAL HG1 H 1.018 0.008 2 299 32 32 VAL HG2 H 0.486 0.005 2 300 32 32 VAL C C 177.001 0.5 1 301 32 32 VAL CA C 61.698 0.136 1 302 32 32 VAL CB C 33.560 0.087 1 303 32 32 VAL CG1 C 24.023 0.091 2 304 32 32 VAL CG2 C 23.792 0.143 2 305 32 32 VAL N N 121.575 0.064 1 306 33 33 THR H H 8.732 0.002 1 307 33 33 THR HA H 4.395 0.007 1 308 33 33 THR HB H 4.713 0.009 1 309 33 33 THR HG2 H 1.429 0.006 1 310 33 33 THR C C 176.068 0.5 1 311 33 33 THR CA C 62.348 0.072 1 312 33 33 THR CB C 71.685 0.180 1 313 33 33 THR CG2 C 22.828 0.091 1 314 33 33 THR N N 118.247 0.039 1 315 34 34 GLU H H 9.055 0.002 1 316 34 34 GLU HA H 3.910 0.013 1 317 34 34 GLU HB2 H 2.164 0.012 2 318 34 34 GLU HB3 H 2.170 0.018 2 319 34 34 GLU HG2 H 2.265 0.008 2 320 34 34 GLU HG3 H 2.268 0.005 2 321 34 34 GLU C C 177.882 0.5 1 322 34 34 GLU CA C 60.404 0.082 1 323 34 34 GLU CB C 29.321 0.065 1 324 34 34 GLU CG C 36.967 0.101 1 325 34 34 GLU N N 122.007 0.045 1 326 35 35 ALA H H 8.240 0.005 1 327 35 35 ALA HA H 4.161 0.008 1 328 35 35 ALA HB H 1.438 0.003 1 329 35 35 ALA C C 181.606 0.5 1 330 35 35 ALA CA C 55.564 0.198 1 331 35 35 ALA CB C 18.409 0.030 1 332 35 35 ALA N N 117.687 0.097 1 333 36 36 MET H H 7.503 0.004 1 334 36 36 MET HA H 4.616 0.016 1 335 36 36 MET HB2 H 2.312 0.012 2 336 36 36 MET HB3 H 1.883 0.012 2 337 36 36 MET HG2 H 3.034 0.008 2 338 36 36 MET HG3 H 2.551 0.016 2 339 36 36 MET HE H 2.116 0.04 1 340 36 36 MET C C 179.152 0.5 1 341 36 36 MET CA C 56.809 0.065 1 342 36 36 MET CB C 32.687 0.062 1 343 36 36 MET CG C 34.084 0.156 1 344 36 36 MET CE C 17.825 0.5 1 345 36 36 MET N N 116.399 0.028 1 346 37 37 ILE H H 8.060 0.007 1 347 37 37 ILE HA H 3.607 0.008 1 348 37 37 ILE HB H 1.760 0.012 1 349 37 37 ILE HG12 H 0.793 0.004 2 350 37 37 ILE HG13 H 0.359 0.011 2 351 37 37 ILE HG2 H 0.680 0.011 1 352 37 37 ILE HD1 H 0.278 0.016 1 353 37 37 ILE C C 178.639 0.5 1 354 37 37 ILE CA C 62.280 0.049 1 355 37 37 ILE CB C 36.155 0.162 1 356 37 37 ILE CG1 C 28.251 0.113 1 357 37 37 ILE CG2 C 18.881 0.086 1 358 37 37 ILE CD1 C 11.763 0.150 1 359 37 37 ILE N N 123.887 0.073 1 360 38 38 ASP H H 8.403 0.002 1 361 38 38 ASP HA H 4.244 0.009 1 362 38 38 ASP HB2 H 2.865 0.010 2 363 38 38 ASP HB3 H 2.490 0.013 2 364 38 38 ASP C C 179.256 0.5 1 365 38 38 ASP CA C 58.047 0.083 1 366 38 38 ASP CB C 40.082 0.077 1 367 38 38 ASP N N 121.261 0.068 1 368 39 39 GLN H H 7.337 0.004 1 369 39 39 GLN HA H 3.976 0.014 1 370 39 39 GLN HB2 H 2.387 0.009 2 371 39 39 GLN HB3 H 2.388 0.009 2 372 39 39 GLN HG2 H 2.683 0.006 2 373 39 39 GLN HG3 H 2.684 0.005 2 374 39 39 GLN HE21 H 7.493 0.004 1 375 39 39 GLN HE22 H 6.900 0.022 1 376 39 39 GLN C C 179.907 0.5 1 377 39 39 GLN CA C 59.467 0.124 1 378 39 39 GLN CB C 28.382 0.001 1 379 39 39 GLN CG C 35.000 0.027 1 380 39 39 GLN CD C 180.366 0.5 1 381 39 39 GLN N N 118.240 0.014 1 382 39 39 GLN NE2 N 112.022 0.094 1 383 40 40 LEU H H 7.563 0.005 1 384 40 40 LEU HA H 4.008 0.015 1 385 40 40 LEU HB2 H 1.872 0.013 2 386 40 40 LEU HB3 H 1.113 0.013 2 387 40 40 LEU HG H 1.312 0.011 1 388 40 40 LEU HD1 H 0.924 0.010 2 389 40 40 LEU HD2 H 0.400 0.014 2 390 40 40 LEU C C 174.995 0.5 1 391 40 40 LEU CA C 59.075 0.168 1 392 40 40 LEU CB C 41.325 0.089 1 393 40 40 LEU CG C 28.365 0.075 1 394 40 40 LEU CD1 C 25.261 0.178 2 395 40 40 LEU CD2 C 26.686 0.186 2 396 40 40 LEU N N 124.090 0.020 1 397 41 41 ILE H H 8.529 0.013 1 398 41 41 ILE HA H 3.661 0.007 1 399 41 41 ILE HB H 1.677 0.020 1 400 41 41 ILE HG12 H 1.720 0.013 2 401 41 41 ILE HG13 H 1.269 0.017 2 402 41 41 ILE HG2 H 0.965 0.013 1 403 41 41 ILE HD1 H 0.642 0.008 1 404 41 41 ILE C C 178.530 0.5 1 405 41 41 ILE CA C 67.505 0.117 1 406 41 41 ILE CB C 38.869 0.025 1 407 41 41 ILE CG1 C 28.411 0.078 1 408 41 41 ILE CG2 C 19.020 0.060 1 409 41 41 ILE CD1 C 15.495 0.014 1 410 41 41 ILE N N 118.869 0.038 1 411 42 42 CYS H H 8.436 0.005 1 412 42 42 CYS HA H 4.192 0.005 1 413 42 42 CYS HB2 H 2.913 0.008 1 414 42 42 CYS HB3 H 2.914 0.008 1 415 42 42 CYS C C 176.885 0.5 1 416 42 42 CYS CA C 62.888 0.033 1 417 42 42 CYS CB C 27.876 0.084 1 418 42 42 CYS N N 114.140 0.029 1 419 43 43 GLY H H 7.542 0.003 1 420 43 43 GLY HA2 H 3.653 0.003 2 421 43 43 GLY HA3 H 3.143 0.005 2 422 43 43 GLY C C 174.789 0.5 1 423 43 43 GLY CA C 46.974 0.045 1 424 43 43 GLY N N 107.949 0.033 1 425 44 44 ALA H H 7.574 0.002 1 426 44 44 ALA HA H 3.638 0.003 1 427 44 44 ALA HB H 0.900 0.006 1 428 44 44 ALA C C 176.936 0.5 1 429 44 44 ALA CA C 54.609 0.095 1 430 44 44 ALA CB C 19.767 0.099 1 431 44 44 ALA N N 123.031 0.035 1 432 45 45 PHE H H 8.019 0.004 1 433 45 45 PHE HA H 4.686 0.006 1 434 45 45 PHE HB2 H 2.949 0.021 2 435 45 45 PHE HB3 H 2.825 0.009 2 436 45 45 PHE HD1 H 7.309 0.012 3 437 45 45 PHE HD2 H 7.309 0.012 3 438 45 45 PHE HE1 H 6.830 0.027 3 439 45 45 PHE HE2 H 6.830 0.027 3 440 45 45 PHE HZ H 6.904 0.027 1 441 45 45 PHE CA C 55.522 0.140 1 442 45 45 PHE CB C 39.741 0.119 1 443 45 45 PHE CD1 C 132.326 0.148 3 444 45 45 PHE CD2 C 132.326 0.148 3 445 45 45 PHE CE1 C 131.358 0.040 3 446 45 45 PHE CE2 C 131.358 0.040 3 447 45 45 PHE CZ C 129.632 0.046 1 448 45 45 PHE N N 115.553 0.021 1 449 46 46 PRO HA H 4.574 0.014 1 450 46 46 PRO HB2 H 2.325 0.014 2 451 46 46 PRO HB3 H 1.895 0.008 2 452 46 46 PRO HG2 H 2.023 0.018 2 453 46 46 PRO HG3 H 2.027 0.015 2 454 46 46 PRO HD2 H 3.471 0.011 2 455 46 46 PRO HD3 H 3.362 0.014 2 456 46 46 PRO C C 179.742 0.5 1 457 46 46 PRO CA C 64.149 0.058 1 458 46 46 PRO CB C 32.436 0.105 1 459 46 46 PRO CG C 28.150 0.086 1 460 46 46 PRO CD C 50.522 0.133 1 461 47 47 GLY H H 8.828 0.008 1 462 47 47 GLY HA2 H 4.087 0.009 2 463 47 47 GLY HA3 H 3.825 0.004 2 464 47 47 GLY C C 175.534 0.5 1 465 47 47 GLY CA C 46.450 0.059 1 466 47 47 GLY N N 110.622 0.018 1 467 48 48 LEU H H 7.918 0.007 1 468 48 48 LEU HA H 4.325 0.016 1 469 48 48 LEU HB2 H 1.965 0.011 2 470 48 48 LEU HB3 H 1.615 0.010 2 471 48 48 LEU HG H 2.120 0.008 1 472 48 48 LEU HD1 H 0.702 0.018 2 473 48 48 LEU HD2 H 0.648 0.018 2 474 48 48 LEU C C 178.319 0.5 1 475 48 48 LEU CA C 56.024 0.095 1 476 48 48 LEU CB C 42.427 0.059 1 477 48 48 LEU CG C 26.470 0.103 1 478 48 48 LEU CD1 C 24.469 0.046 2 479 48 48 LEU CD2 C 27.409 0.117 2 480 48 48 LEU N N 121.435 0.017 1 481 49 49 SER H H 8.757 0.006 1 482 49 49 SER HA H 4.641 0.008 1 483 49 49 SER HB2 H 4.495 0.005 2 484 49 49 SER HB3 H 4.101 0.008 2 485 49 49 SER C C 175.209 0.5 1 486 49 49 SER CA C 56.988 0.077 1 487 49 49 SER CB C 66.408 0.069 1 488 49 49 SER N N 119.477 0.048 1 489 50 50 TRP H H 9.157 0.011 1 490 50 50 TRP HA H 4.188 0.009 1 491 50 50 TRP HB2 H 3.461 0.005 2 492 50 50 TRP HB3 H 3.261 0.006 2 493 50 50 TRP HD1 H 7.287 0.006 1 494 50 50 TRP HE1 H 10.138 0.003 1 495 50 50 TRP HE3 H 7.496 0.012 1 496 50 50 TRP HZ2 H 7.434 0.010 1 497 50 50 TRP HZ3 H 7.145 0.005 1 498 50 50 TRP HH2 H 7.201 0.007 1 499 50 50 TRP C C 179.095 0.5 1 500 50 50 TRP CA C 62.917 0.041 1 501 50 50 TRP CB C 29.426 0.046 1 502 50 50 TRP CD1 C 127.607 0.043 1 503 50 50 TRP CE3 C 121.059 0.031 1 504 50 50 TRP CZ2 C 115.408 0.042 1 505 50 50 TRP CZ3 C 122.863 0.110 1 506 50 50 TRP CH2 C 125.505 0.056 1 507 50 50 TRP N N 122.788 0.012 1 508 50 50 TRP NE1 N 129.924 0.015 1 509 51 51 GLU H H 9.111 0.008 1 510 51 51 GLU HA H 3.724 0.005 1 511 51 51 GLU HB2 H 2.094 0.012 2 512 51 51 GLU HB3 H 1.967 0.013 2 513 51 51 GLU HG2 H 2.486 0.011 2 514 51 51 GLU HG3 H 2.391 0.011 2 515 51 51 GLU C C 180.305 0.5 1 516 51 51 GLU CA C 61.311 0.071 1 517 51 51 GLU CB C 29.682 0.107 1 518 51 51 GLU CG C 37.799 0.095 1 519 51 51 GLU N N 117.742 0.031 1 520 52 52 GLN H H 7.763 0.007 1 521 52 52 GLN HA H 3.961 0.015 1 522 52 52 GLN HB2 H 1.890 0.012 2 523 52 52 GLN HB3 H 1.894 0.017 2 524 52 52 GLN HG2 H 2.339 0.018 2 525 52 52 GLN HG3 H 2.332 0.009 2 526 52 52 GLN HE21 H 7.558 0.002 1 527 52 52 GLN HE22 H 6.896 0.001 1 528 52 52 GLN C C 179.411 0.5 1 529 52 52 GLN CA C 58.569 0.081 1 530 52 52 GLN CB C 29.484 0.001 1 531 52 52 GLN CG C 37.344 0.002 1 532 52 52 GLN CD C 180.266 0.5 1 533 52 52 GLN N N 119.621 0.122 1 534 52 52 GLN NE2 N 112.352 0.154 1 535 53 53 LEU H H 8.368 0.005 1 536 53 53 LEU HA H 3.804 0.006 1 537 53 53 LEU HB2 H 1.907 0.011 2 538 53 53 LEU HB3 H 1.286 0.010 2 539 53 53 LEU HG H 1.122 0.007 1 540 53 53 LEU HD1 H 0.886 0.009 2 541 53 53 LEU HD2 H 0.632 0.006 2 542 53 53 LEU C C 178.350 0.5 1 543 53 53 LEU CA C 59.293 0.116 1 544 53 53 LEU CB C 41.339 0.201 1 545 53 53 LEU CG C 28.246 0.100 1 546 53 53 LEU CD1 C 24.290 0.093 2 547 53 53 LEU CD2 C 26.539 0.105 2 548 53 53 LEU N N 123.090 0.044 1 549 54 54 GLN H H 7.603 0.008 1 550 54 54 GLN HA H 3.679 0.013 1 551 54 54 GLN HB2 H 1.879 0.010 2 552 54 54 GLN HB3 H 1.732 0.012 2 553 54 54 GLN HG2 H 1.524 0.004 1 554 54 54 GLN HG3 H 1.524 0.004 1 555 54 54 GLN HE21 H 7.589 0.012 1 556 54 54 GLN HE22 H 6.981 0.006 1 557 54 54 GLN C C 180.622 0.5 1 558 54 54 GLN CA C 58.111 0.078 1 559 54 54 GLN CB C 26.902 0.192 1 560 54 54 GLN CG C 32.264 0.086 1 561 54 54 GLN N N 114.325 0.037 1 562 54 54 GLN NE2 N 113.137 0.067 1 563 55 55 GLU H H 7.584 0.005 1 564 55 55 GLU HA H 3.938 0.010 1 565 55 55 GLU HB2 H 2.068 0.013 2 566 55 55 GLU HB3 H 2.072 0.007 2 567 55 55 GLU HG2 H 2.267 0.009 2 568 55 55 GLU HG3 H 2.047 0.010 2 569 55 55 GLU C C 179.747 0.5 1 570 55 55 GLU CA C 59.699 0.049 1 571 55 55 GLU CB C 29.663 0.192 1 572 55 55 GLU CG C 36.831 0.161 1 573 55 55 GLU N N 119.384 0.035 1 574 56 56 LYS H H 7.576 0.003 1 575 56 56 LYS HA H 4.048 0.015 1 576 56 56 LYS HB2 H 2.046 0.073 2 577 56 56 LYS HB3 H 1.807 0.071 2 578 56 56 LYS HG2 H 1.217 0.014 2 579 56 56 LYS HG3 H 1.220 0.009 2 580 56 56 LYS HD2 H 1.752 0.04 2 581 56 56 LYS HD3 H 1.755 0.04 2 582 56 56 LYS HE2 H 2.958 0.044 2 583 56 56 LYS HE3 H 2.882 0.04 2 584 56 56 LYS C C 178.604 0.5 1 585 56 56 LYS CA C 58.818 0.146 1 586 56 56 LYS CB C 32.617 0.060 1 587 56 56 LYS CG C 25.954 0.095 1 588 56 56 LYS N N 117.726 0.014 1 589 57 57 LYS H H 7.074 0.003 1 590 57 57 LYS HA H 4.105 0.012 1 591 57 57 LYS HB2 H 1.947 0.008 2 592 57 57 LYS HB3 H 1.608 0.006 2 593 57 57 LYS HG2 H 1.370 0.014 2 594 57 57 LYS HG3 H 1.199 0.021 2 595 57 57 LYS HD2 H 1.629 0.001 2 596 57 57 LYS HD3 H 1.622 0.008 2 597 57 57 LYS HE2 H 2.711 0.005 2 598 57 57 LYS HE3 H 2.469 0.009 2 599 57 57 LYS C C 177.056 0.5 1 600 57 57 LYS CA C 57.194 0.065 1 601 57 57 LYS CB C 33.433 0.089 1 602 57 57 LYS CG C 26.420 0.127 1 603 57 57 LYS CE C 42.385 0.031 1 604 57 57 LYS N N 115.562 0.037 1 605 58 58 LYS H H 7.282 0.004 1 606 58 58 LYS HA H 4.045 0.019 1 607 58 58 LYS HB2 H 1.852 0.010 2 608 58 58 LYS HB3 H 1.851 0.010 2 609 58 58 LYS HG2 H 1.470 0.04 2 610 58 58 LYS HG3 H 1.484 0.014 2 611 58 58 LYS HE2 H 2.749 0.04 1 612 58 58 LYS HE3 H 2.749 0.04 1 613 58 58 LYS CA C 58.504 0.106 1 614 58 58 LYS CB C 32.616 0.071 1 615 58 58 LYS N N 121.522 0.021 1 616 59 59 GLY HA2 H 4.089 0.004 2 617 59 59 GLY HA3 H 3.822 0.003 2 618 59 59 GLY C C 175.171 0.5 1 619 59 59 GLY CA C 46.422 0.019 1 620 60 60 ARG H H 7.778 0.007 1 621 60 60 ARG HA H 4.394 0.009 1 622 60 60 ARG HB2 H 1.875 0.015 2 623 60 60 ARG HB3 H 1.882 0.016 2 624 60 60 ARG HG2 H 1.563 0.016 2 625 60 60 ARG HG3 H 1.562 0.013 2 626 60 60 ARG HD2 H 3.202 0.010 2 627 60 60 ARG HD3 H 3.084 0.018 2 628 60 60 ARG C C 176.251 0.5 1 629 60 60 ARG CA C 56.232 0.062 1 630 60 60 ARG CB C 30.945 0.172 1 631 60 60 ARG CG C 27.893 0.039 1 632 60 60 ARG CD C 44.082 0.036 1 633 60 60 ARG N N 118.790 0.062 1 634 61 61 ALA H H 8.207 0.019 1 635 61 61 ALA HA H 4.378 0.005 1 636 61 61 ALA HB H 1.419 0.014 1 637 61 61 ALA CA C 53.377 0.019 1 638 61 61 ALA CB C 19.101 0.106 1 639 61 61 ALA N N 123.928 0.001 1 640 62 62 ALA H H 8.025 0.004 1 641 62 62 ALA HA H 4.112 0.006 1 642 62 62 ALA HB H 1.136 0.010 1 643 62 62 ALA CA C 53.294 0.042 1 644 62 62 ALA CB C 19.529 0.112 1 645 62 62 ALA N N 124.384 0.019 1 646 63 63 ALA H H 8.025 0.004 1 647 63 63 ALA HA H 4.317 0.008 1 648 63 63 ALA HB H 1.151 0.008 1 649 63 63 ALA CA C 52.766 0.097 1 650 63 63 ALA CB C 19.918 0.073 1 651 63 63 ALA N N 124.382 0.030 1 652 64 64 ASN H H 8.319 0.020 1 653 64 64 ASN HA H 4.831 0.015 1 654 64 64 ASN HB2 H 2.919 0.006 2 655 64 64 ASN HB3 H 2.742 0.008 2 656 64 64 ASN HD21 H 7.673 0.011 1 657 64 64 ASN HD22 H 6.948 0.010 1 658 64 64 ASN C C 175.615 0.5 1 659 64 64 ASN CA C 52.873 0.082 1 660 64 64 ASN CB C 39.337 0.059 1 661 64 64 ASN CG C 178.388 0.5 1 662 64 64 ASN N N 123.092 0.030 1 663 64 64 ASN ND2 N 112.673 0.176 1 664 65 65 GLY H H 7.861 0.004 1 665 65 65 GLY HA2 H 4.306 0.006 2 666 65 65 GLY HA3 H 3.784 0.008 2 667 65 65 GLY C C 173.685 0.5 1 668 65 65 GLY CA C 45.197 0.089 1 669 65 65 GLY N N 107.126 0.025 1 670 66 66 TYR H H 9.395 0.002 1 671 66 66 TYR HA H 4.648 0.017 1 672 66 66 TYR HB2 H 3.326 0.006 2 673 66 66 TYR HB3 H 2.844 0.008 2 674 66 66 TYR HD1 H 6.871 0.013 3 675 66 66 TYR HD2 H 6.871 0.013 3 676 66 66 TYR HE1 H 6.634 0.019 3 677 66 66 TYR HE2 H 6.634 0.019 3 678 66 66 TYR HH H 9.375 0.04 1 679 66 66 TYR C C 176.110 0.5 1 680 66 66 TYR CA C 57.709 0.081 1 681 66 66 TYR CB C 39.810 0.152 1 682 66 66 TYR CD1 C 132.872 0.043 3 683 66 66 TYR CD2 C 132.872 0.043 3 684 66 66 TYR CE1 C 118.909 0.177 3 685 66 66 TYR CE2 C 118.909 0.177 3 686 66 66 TYR N N 120.797 0.006 1 687 67 67 ASP H H 8.254 0.003 1 688 67 67 ASP HA H 5.047 0.007 1 689 67 67 ASP HB2 H 3.440 0.007 2 690 67 67 ASP HB3 H 2.749 0.010 2 691 67 67 ASP C C 175.020 0.5 1 692 67 67 ASP CA C 53.031 0.160 1 693 67 67 ASP CB C 41.132 0.085 1 694 67 67 ASP N N 123.101 0.032 1 695 68 68 ARG H H 8.552 0.007 1 696 68 68 ARG HA H 3.080 0.007 1 697 68 68 ARG HB2 H 1.379 0.006 2 698 68 68 ARG HB3 H 1.182 0.005 2 699 68 68 ARG HG2 H 0.780 0.007 2 700 68 68 ARG HG3 H 0.781 0.007 2 701 68 68 ARG HD2 H 2.882 0.008 2 702 68 68 ARG HD3 H 2.883 0.007 2 703 68 68 ARG C C 179.157 0.5 1 704 68 68 ARG CA C 61.655 0.037 1 705 68 68 ARG CB C 30.201 0.027 1 706 68 68 ARG CG C 28.212 0.121 1 707 68 68 ARG CD C 43.889 0.158 1 708 68 68 ARG N N 118.741 0.062 1 709 69 69 SER H H 8.019 0.004 1 710 69 69 SER HA H 3.935 0.015 1 711 69 69 SER HB2 H 4.226 0.016 2 712 69 69 SER HB3 H 4.226 0.015 2 713 69 69 SER C C 177.576 0.5 1 714 69 69 SER CA C 62.068 0.5 1 715 69 69 SER CB C 62.798 0.229 1 716 69 69 SER N N 114.109 0.146 1 717 70 70 ALA H H 8.612 0.005 1 718 70 70 ALA HA H 4.269 0.009 1 719 70 70 ALA HB H 1.660 0.005 1 720 70 70 ALA C C 181.235 0.5 1 721 70 70 ALA CA C 55.197 0.081 1 722 70 70 ALA CB C 19.665 0.055 1 723 70 70 ALA N N 126.351 0.048 1 724 71 71 PHE H H 9.379 0.002 1 725 71 71 PHE HA H 4.045 0.008 1 726 71 71 PHE HB2 H 3.444 0.005 2 727 71 71 PHE HB3 H 3.196 0.005 2 728 71 71 PHE HD1 H 7.011 0.011 3 729 71 71 PHE HD2 H 7.011 0.011 3 730 71 71 PHE HE1 H 7.181 0.04 3 731 71 71 PHE HE2 H 7.181 0.04 3 732 71 71 PHE HZ H 7.117 0.002 1 733 71 71 PHE C C 176.697 0.5 1 734 71 71 PHE CA C 63.049 0.082 1 735 71 71 PHE CB C 41.455 0.048 1 736 71 71 PHE CD1 C 131.039 0.5 3 737 71 71 PHE CD2 C 131.039 0.5 3 738 71 71 PHE CE1 C 131.005 0.5 3 739 71 71 PHE CE2 C 131.005 0.5 3 740 71 71 PHE CZ C 130.355 0.185 1 741 71 71 PHE N N 120.828 0.007 1 742 72 72 PHE H H 8.791 0.003 1 743 72 72 PHE HA H 3.835 0.004 1 744 72 72 PHE HB2 H 3.332 0.007 2 745 72 72 PHE HB3 H 3.178 0.008 2 746 72 72 PHE HD1 H 7.195 0.04 3 747 72 72 PHE HD2 H 7.195 0.04 3 748 72 72 PHE HE1 H 7.357 0.020 3 749 72 72 PHE HE2 H 7.357 0.020 3 750 72 72 PHE C C 177.882 0.5 1 751 72 72 PHE CA C 62.908 0.071 1 752 72 72 PHE CB C 39.404 0.055 1 753 72 72 PHE CD1 C 131.008 0.5 3 754 72 72 PHE CD2 C 131.008 0.5 3 755 72 72 PHE CE1 C 132.181 0.195 3 756 72 72 PHE CE2 C 132.181 0.195 3 757 72 72 PHE N N 118.763 0.025 1 758 73 73 SER H H 8.243 0.003 1 759 73 73 SER HA H 4.097 0.014 1 760 73 73 SER HB2 H 4.061 0.016 2 761 73 73 SER HB3 H 3.973 0.024 2 762 73 73 SER C C 176.930 0.5 1 763 73 73 SER CA C 61.838 0.071 1 764 73 73 SER CB C 63.364 0.151 1 765 73 73 SER N N 112.207 0.024 1 766 74 74 LEU H H 7.714 0.004 1 767 74 74 LEU HA H 3.973 0.013 1 768 74 74 LEU HB2 H 1.713 0.007 2 769 74 74 LEU HB3 H 1.517 0.011 2 770 74 74 LEU HG H 0.788 0.003 1 771 74 74 LEU HD1 H 0.695 0.008 2 772 74 74 LEU HD2 H 0.282 0.010 2 773 74 74 LEU C C 179.880 0.5 1 774 74 74 LEU CA C 59.038 0.049 1 775 74 74 LEU CB C 42.407 0.042 1 776 74 74 LEU CG C 27.934 0.173 1 777 74 74 LEU CD1 C 24.417 0.024 2 778 74 74 LEU CD2 C 26.432 0.101 2 779 74 74 LEU N N 121.441 0.026 1 780 75 75 VAL H H 7.883 0.009 1 781 75 75 VAL HA H 3.159 0.005 1 782 75 75 VAL HB H 1.668 0.007 1 783 75 75 VAL HG1 H 0.613 0.011 2 784 75 75 VAL HG2 H 0.203 0.002 2 785 75 75 VAL C C 175.756 0.5 1 786 75 75 VAL CA C 66.347 0.022 1 787 75 75 VAL CB C 31.785 0.084 1 788 75 75 VAL CG1 C 22.597 0.044 2 789 75 75 VAL CG2 C 23.170 0.016 2 790 75 75 VAL N N 119.795 0.035 1 791 76 76 ALA H H 8.010 0.005 1 792 76 76 ALA HA H 3.958 0.009 1 793 76 76 ALA HB H 1.258 0.006 1 794 76 76 ALA C C 177.328 0.5 1 795 76 76 ALA CA C 53.152 0.022 1 796 76 76 ALA CB C 18.939 0.041 1 797 76 76 ALA N N 114.161 0.112 1 798 77 77 SER H H 7.751 0.004 1 799 77 77 SER HA H 4.442 0.004 1 800 77 77 SER HB2 H 4.220 0.014 2 801 77 77 SER HB3 H 4.229 0.04 2 802 77 77 SER C C 175.203 0.5 1 803 77 77 SER CA C 60.574 0.074 1 804 77 77 SER CB C 65.307 0.155 1 805 77 77 SER N N 112.097 0.034 1 806 78 78 ASP H H 7.613 0.004 1 807 78 78 ASP HB2 H 2.766 0.006 2 808 78 78 ASP HB3 H 2.589 0.008 2 809 78 78 ASP C C 176.203 0.5 1 810 78 78 ASP CA C 55.587 0.5 1 811 78 78 ASP CB C 46.578 0.026 1 812 78 78 ASP N N 121.224 0.036 1 813 79 79 GLU H H 9.362 0.001 1 814 79 79 GLU HA H 3.999 0.006 1 815 79 79 GLU HB2 H 2.159 0.023 2 816 79 79 GLU HB3 H 2.156 0.024 2 817 79 79 GLU HG2 H 2.380 0.009 2 818 79 79 GLU HG3 H 2.379 0.008 2 819 79 79 GLU C C 178.050 0.5 1 820 79 79 GLU CA C 59.969 0.111 1 821 79 79 GLU CB C 30.085 0.099 1 822 79 79 GLU CG C 34.767 0.179 1 823 79 79 GLU N N 128.933 0.025 1 824 80 80 GLN H H 9.871 0.002 1 825 80 80 GLN HA H 3.989 0.018 1 826 80 80 GLN HB2 H 1.606 0.019 2 827 80 80 GLN HB3 H 1.293 0.014 2 828 80 80 GLN HG2 H 1.965 0.04 2 829 80 80 GLN HG3 H 2.048 0.005 2 830 80 80 GLN HE21 H 7.259 0.006 1 831 80 80 GLN HE22 H 6.804 0.011 1 832 80 80 GLN C C 180.677 0.5 1 833 80 80 GLN CA C 59.165 0.139 1 834 80 80 GLN CB C 28.013 0.188 1 835 80 80 GLN CD C 180.705 0.5 1 836 80 80 GLN N N 118.964 0.046 1 837 80 80 GLN NE2 N 111.256 0.115 1 838 81 81 TYR H H 7.644 0.004 1 839 81 81 TYR HA H 4.296 0.009 1 840 81 81 TYR HB2 H 4.107 0.007 2 841 81 81 TYR HB3 H 2.885 0.016 2 842 81 81 TYR HD1 H 7.134 0.022 3 843 81 81 TYR HD2 H 7.134 0.022 3 844 81 81 TYR HE1 H 6.724 0.006 3 845 81 81 TYR HE2 H 6.724 0.006 3 846 81 81 TYR C C 178.676 0.5 1 847 81 81 TYR CA C 61.380 0.151 1 848 81 81 TYR CB C 39.100 0.054 1 849 81 81 TYR CD1 C 132.756 0.162 3 850 81 81 TYR CD2 C 132.756 0.162 3 851 81 81 TYR CE1 C 118.936 0.104 3 852 81 81 TYR CE2 C 118.936 0.104 3 853 81 81 TYR N N 116.429 0.028 1 854 82 82 VAL H H 7.020 0.002 1 855 82 82 VAL HA H 3.274 0.005 1 856 82 82 VAL HB H 2.255 0.005 1 857 82 82 VAL HG1 H 0.964 0.005 2 858 82 82 VAL HG2 H 0.964 0.005 2 859 82 82 VAL C C 178.603 0.5 1 860 82 82 VAL CA C 67.824 0.053 1 861 82 82 VAL CB C 32.411 0.138 1 862 82 82 VAL CG1 C 22.426 0.073 2 863 82 82 VAL CG2 C 22.450 0.071 2 864 82 82 VAL N N 119.453 0.022 1 865 83 83 ARG H H 8.437 0.006 1 866 83 83 ARG HA H 4.098 0.010 1 867 83 83 ARG HB2 H 1.879 0.015 2 868 83 83 ARG HB3 H 1.876 0.015 2 869 83 83 ARG HG2 H 1.683 0.009 2 870 83 83 ARG HG3 H 1.681 0.005 2 871 83 83 ARG HD2 H 3.210 0.012 2 872 83 83 ARG HD3 H 3.214 0.017 2 873 83 83 ARG C C 179.306 0.5 1 874 83 83 ARG CA C 59.584 0.164 1 875 83 83 ARG CB C 30.913 0.081 1 876 83 83 ARG CG C 28.207 0.061 1 877 83 83 ARG CD C 44.103 0.078 1 878 83 83 ARG N N 118.824 0.021 1 879 84 84 PHE H H 7.950 0.006 1 880 84 84 PHE HA H 4.413 0.014 1 881 84 84 PHE HB2 H 3.331 0.006 1 882 84 84 PHE HB3 H 3.331 0.006 1 883 84 84 PHE HD1 H 7.224 0.019 3 884 84 84 PHE HD2 H 7.224 0.019 3 885 84 84 PHE HE1 H 7.363 0.04 3 886 84 84 PHE HE2 H 7.363 0.04 3 887 84 84 PHE C C 179.027 0.5 1 888 84 84 PHE CA C 62.475 0.131 1 889 84 84 PHE CB C 40.117 0.164 1 890 84 84 PHE CD1 C 131.010 0.5 3 891 84 84 PHE CD2 C 131.010 0.5 3 892 84 84 PHE CE1 C 131.953 0.5 3 893 84 84 PHE CE2 C 131.953 0.5 3 894 84 84 PHE N N 120.494 0.111 1 895 85 85 ILE H H 8.602 0.012 1 896 85 85 ILE HA H 3.948 0.004 1 897 85 85 ILE HB H 2.164 0.016 1 898 85 85 ILE HG12 H 1.522 0.003 1 899 85 85 ILE HG13 H 1.523 0.002 1 900 85 85 ILE HG2 H 0.966 0.006 1 901 85 85 ILE HD1 H 0.977 0.007 1 902 85 85 ILE C C 178.118 0.5 1 903 85 85 ILE CA C 65.689 0.049 1 904 85 85 ILE CB C 37.861 0.200 1 905 85 85 ILE CG1 C 31.442 0.069 1 906 85 85 ILE CG2 C 18.964 0.122 1 907 85 85 ILE CD1 C 14.847 0.060 1 908 85 85 ILE N N 121.156 0.041 1 909 86 86 ALA H H 8.685 0.004 1 910 86 86 ALA HA H 4.092 0.006 1 911 86 86 ALA HB H 1.529 0.005 1 912 86 86 ALA C C 179.775 0.5 1 913 86 86 ALA CA C 55.450 0.048 1 914 86 86 ALA CB C 18.627 0.063 1 915 86 86 ALA N N 121.569 0.035 1 916 87 87 GLN H H 7.497 0.009 1 917 87 87 GLN HA H 4.007 0.013 1 918 87 87 GLN HB2 H 1.689 0.008 2 919 87 87 GLN HB3 H 1.684 0.016 2 920 87 87 GLN HG2 H 2.266 0.008 2 921 87 87 GLN HG3 H 2.267 0.005 2 922 87 87 GLN C C 177.454 0.5 1 923 87 87 GLN CA C 57.447 0.100 1 924 87 87 GLN CB C 29.474 0.039 1 925 87 87 GLN CG C 34.332 0.107 1 926 87 87 GLN N N 113.680 0.125 1 927 88 88 HIS H H 7.352 0.003 1 928 88 88 HIS HA H 4.267 0.004 1 929 88 88 HIS HB2 H 2.415 0.007 2 930 88 88 HIS HB3 H 2.124 0.017 2 931 88 88 HIS HD2 H 6.282 0.014 1 932 88 88 HIS C C 174.428 0.5 1 933 88 88 HIS CA C 58.226 0.071 1 934 88 88 HIS CB C 32.581 0.059 1 935 88 88 HIS CD2 C 122.265 0.049 1 936 88 88 HIS N N 114.365 0.028 1 937 89 89 PHE H H 8.261 0.004 1 938 89 89 PHE HA H 5.019 0.007 1 939 89 89 PHE HB2 H 3.005 0.008 2 940 89 89 PHE HB3 H 2.947 0.037 2 941 89 89 PHE HD1 H 7.489 0.010 3 942 89 89 PHE HD2 H 7.489 0.010 3 943 89 89 PHE HE1 H 7.322 0.019 3 944 89 89 PHE HE2 H 7.322 0.019 3 945 89 89 PHE CA C 56.547 0.096 1 946 89 89 PHE CB C 40.386 0.134 1 947 89 89 PHE CD1 C 133.047 0.081 3 948 89 89 PHE CD2 C 133.047 0.081 3 949 89 89 PHE CE1 C 132.098 0.5 3 950 89 89 PHE CE2 C 132.098 0.5 3 951 89 89 PHE N N 118.225 0.078 1 952 90 90 PRO HA H 4.612 0.012 1 953 90 90 PRO HB2 H 2.314 0.012 2 954 90 90 PRO HB3 H 2.315 0.011 2 955 90 90 PRO HG2 H 2.041 0.005 2 956 90 90 PRO HG3 H 2.040 0.006 2 957 90 90 PRO HD2 H 3.816 0.021 2 958 90 90 PRO HD3 H 3.648 0.017 2 959 90 90 PRO C C 177.404 0.5 1 960 90 90 PRO CA C 62.832 0.061 1 961 90 90 PRO CB C 32.774 0.068 1 962 90 90 PRO CG C 28.152 0.115 1 963 90 90 PRO CD C 51.235 0.051 1 964 91 91 CYS H H 8.668 0.002 1 965 91 91 CYS HA H 3.938 0.020 1 966 91 91 CYS HB2 H 2.964 0.011 2 967 91 91 CYS HB3 H 2.813 0.007 2 968 91 91 CYS C C 174.732 0.5 1 969 91 91 CYS CA C 60.066 0.155 1 970 91 91 CYS CB C 28.612 0.067 1 971 91 91 CYS N N 117.408 0.019 1 972 92 92 ALA H H 7.941 0.002 1 973 92 92 ALA HA H 4.584 0.010 1 974 92 92 ALA HB H 1.420 0.013 1 975 92 92 ALA CA C 51.218 0.098 1 976 92 92 ALA CB C 18.776 0.133 1 977 92 92 ALA N N 127.443 0.013 1 978 93 93 PRO HA H 4.433 0.005 1 979 93 93 PRO HB2 H 2.316 0.007 2 980 93 93 PRO HB3 H 1.917 0.014 2 981 93 93 PRO HG2 H 2.040 0.003 2 982 93 93 PRO HG3 H 2.039 0.004 2 983 93 93 PRO HD2 H 3.826 0.007 2 984 93 93 PRO HD3 H 3.657 0.008 2 985 93 93 PRO C C 177.413 0.5 1 986 93 93 PRO CA C 63.575 0.051 1 987 93 93 PRO CB C 32.487 0.163 1 988 93 93 PRO CG C 28.032 0.050 1 989 93 93 PRO CD C 51.205 0.028 1 990 94 94 GLU H H 8.597 0.007 1 991 94 94 GLU HA H 4.259 0.015 1 992 94 94 GLU HB2 H 2.121 0.013 2 993 94 94 GLU HB3 H 1.927 0.010 2 994 94 94 GLU HG2 H 2.273 0.007 2 995 94 94 GLU HG3 H 2.280 0.017 2 996 94 94 GLU C C 177.089 0.5 1 997 94 94 GLU CA C 56.990 0.156 1 998 94 94 GLU CB C 30.579 0.073 1 999 94 94 GLU CG C 37.068 0.071 1 1000 94 94 GLU N N 121.191 0.041 1 1001 95 95 GLU H H 8.479 0.014 1 1002 95 95 GLU HA H 4.274 0.011 1 1003 95 95 GLU HB2 H 2.048 0.006 2 1004 95 95 GLU HB3 H 1.929 0.012 2 1005 95 95 GLU HG2 H 2.274 0.007 2 1006 95 95 GLU HG3 H 2.272 0.005 2 1007 95 95 GLU C C 176.726 0.5 1 1008 95 95 GLU CA C 57.086 0.093 1 1009 95 95 GLU CB C 31.119 0.085 1 1010 95 95 GLU CG C 37.074 0.111 1 1011 95 95 GLU N N 122.064 0.092 1 1012 96 96 GLU H H 8.467 0.011 1 1013 96 96 GLU HA H 4.278 0.008 1 1014 96 96 GLU HB2 H 2.056 0.018 2 1015 96 96 GLU HB3 H 1.921 0.007 2 1016 96 96 GLU HG2 H 2.272 0.009 2 1017 96 96 GLU HG3 H 2.274 0.007 2 1018 96 96 GLU C C 177.123 0.5 1 1019 96 96 GLU CA C 57.061 0.104 1 1020 96 96 GLU CB C 30.202 0.124 1 1021 96 96 GLU CG C 37.107 0.134 1 1022 96 96 GLU N N 122.691 0.023 1 1023 97 97 LYS H H 8.164 0.018 1 1024 97 97 LYS HA H 4.149 0.008 1 1025 97 97 LYS HB2 H 1.861 0.005 1 1026 97 97 LYS HB3 H 1.861 0.005 1 1027 97 97 LYS HG2 H 1.203 0.005 1 1028 97 97 LYS HG3 H 1.203 0.005 1 1029 97 97 LYS HD2 H 1.458 0.004 1 1030 97 97 LYS HD3 H 1.458 0.004 1 1031 97 97 LYS CA C 60.971 0.5 1 1032 97 97 LYS CB C 39.562 0.030 1 1033 97 97 LYS CG C 27.784 0.141 1 1034 97 97 LYS CD C 27.856 0.085 1 1035 97 97 LYS N N 121.659 0.013 1 1036 99 99 PRO HA H 4.427 0.009 1 1037 99 99 PRO HB2 H 2.312 0.011 2 1038 99 99 PRO HB3 H 1.904 0.011 2 1039 99 99 PRO HG2 H 2.039 0.005 2 1040 99 99 PRO HG3 H 2.040 0.004 2 1041 99 99 PRO HD2 H 3.825 0.008 2 1042 99 99 PRO HD3 H 3.656 0.009 2 1043 99 99 PRO C C 177.418 0.5 1 1044 99 99 PRO CA C 63.383 0.114 1 1045 99 99 PRO CB C 32.487 0.179 1 1046 99 99 PRO CG C 27.986 0.054 1 1047 99 99 PRO CD C 51.195 0.015 1 1048 100 100 GLU H H 8.539 0.003 1 1049 100 100 GLU HA H 4.273 0.009 1 1050 100 100 GLU HB2 H 2.051 0.010 2 1051 100 100 GLU HB3 H 1.928 0.009 2 1052 100 100 GLU HG2 H 2.275 0.009 2 1053 100 100 GLU HG3 H 2.274 0.008 2 1054 100 100 GLU C C 177.118 0.5 1 1055 100 100 GLU CA C 56.489 0.081 1 1056 100 100 GLU CB C 30.880 0.140 1 1057 100 100 GLU CG C 36.917 0.063 1 1058 100 100 GLU N N 121.164 0.044 1 1059 101 101 ILE H H 8.158 0.003 1 1060 101 101 ILE HA H 4.157 0.018 1 1061 101 101 ILE HB H 1.861 0.006 1 1062 101 101 ILE HG12 H 1.455 0.003 2 1063 101 101 ILE HG13 H 1.188 0.026 2 1064 101 101 ILE HG2 H 0.902 0.015 1 1065 101 101 ILE HD1 H 0.860 0.016 1 1066 101 101 ILE C C 176.514 0.5 1 1067 101 101 ILE CA C 61.718 0.158 1 1068 101 101 ILE CB C 39.379 0.144 1 1069 101 101 ILE CG1 C 27.805 0.095 1 1070 101 101 ILE CG2 C 18.253 0.076 1 1071 101 101 ILE CD1 C 13.608 0.115 1 1072 101 101 ILE N N 121.658 0.012 1 1073 102 102 ASP H H 8.396 0.003 1 1074 102 102 ASP HA H 4.573 0.012 1 1075 102 102 ASP HB2 H 2.700 0.014 2 1076 102 102 ASP HB3 H 2.610 0.014 2 1077 102 102 ASP C C 176.541 0.5 1 1078 102 102 ASP CA C 55.221 0.125 1 1079 102 102 ASP CB C 41.896 0.143 1 1080 102 102 ASP N N 124.346 0.050 1 1081 103 103 ALA H H 8.209 0.007 1 1082 103 103 ALA HA H 4.255 0.014 1 1083 103 103 ALA HB H 1.406 0.009 1 1084 103 103 ALA C C 178.299 0.5 1 1085 103 103 ALA CA C 53.704 0.169 1 1086 103 103 ALA CB C 19.582 0.049 1 1087 103 103 ALA N N 124.595 0.122 1 1088 104 104 LEU H H 8.207 0.005 1 1089 104 104 LEU HA H 4.281 0.021 1 1090 104 104 LEU HB2 H 1.680 0.020 2 1091 104 104 LEU HB3 H 1.682 0.017 2 1092 104 104 LEU HG H 1.627 0.015 1 1093 104 104 LEU HD1 H 0.928 0.013 2 1094 104 104 LEU HD2 H 0.882 0.012 2 1095 104 104 LEU C C 177.933 0.5 1 1096 104 104 LEU CA C 55.885 0.027 1 1097 104 104 LEU CB C 42.834 0.116 1 1098 104 104 LEU CG C 27.753 0.075 1 1099 104 104 LEU CD1 C 25.493 0.151 2 1100 104 104 LEU CD2 C 24.259 0.065 2 1101 104 104 LEU N N 120.389 0.040 1 1102 105 105 GLU H H 8.238 0.012 1 1103 105 105 GLU HA H 4.255 0.012 1 1104 105 105 GLU HB2 H 2.037 0.015 2 1105 105 105 GLU HB3 H 1.933 0.006 2 1106 105 105 GLU HG2 H 2.268 0.008 2 1107 105 105 GLU HG3 H 2.270 0.006 2 1108 105 105 GLU C C 176.511 0.5 1 1109 105 105 GLU CA C 56.688 0.065 1 1110 105 105 GLU CB C 30.598 0.119 1 1111 105 105 GLU CG C 37.129 0.174 1 1112 105 105 GLU N N 120.807 0.074 1 1113 106 106 LEU H H 8.197 0.014 1 1114 106 106 LEU HA H 4.300 0.008 1 1115 106 106 LEU HB2 H 1.642 0.014 1 1116 106 106 LEU HB3 H 1.643 0.014 1 1117 106 106 LEU HG H 1.604 0.025 1 1118 106 106 LEU HD1 H 0.932 0.004 2 1119 106 106 LEU HD2 H 0.870 0.015 2 1120 106 106 LEU C C 177.946 0.5 1 1121 106 106 LEU CA C 55.780 0.091 1 1122 106 106 LEU CB C 42.404 0.110 1 1123 106 106 LEU CG C 27.883 0.130 1 1124 106 106 LEU CD1 C 25.585 0.061 2 1125 106 106 LEU CD2 C 24.267 0.058 2 1126 106 106 LEU N N 124.025 0.013 1 1127 107 107 LYS H H 8.243 0.007 1 1128 107 107 LYS HA H 4.279 0.007 1 1129 107 107 LYS HB2 H 2.215 0.014 1 1130 107 107 LYS HB3 H 2.215 0.014 1 1131 107 107 LYS HG2 H 1.984 0.04 1 1132 107 107 LYS HG3 H 1.984 0.04 1 1133 107 107 LYS CA C 56.923 0.111 1 1134 107 107 LYS CB C 30.423 0.068 1 1135 107 107 LYS N N 121.383 0.087 1 1136 108 108 THR C C 176.242 0.5 1 1137 109 109 GLN H H 8.463 0.009 1 1138 109 109 GLN HA H 4.271 0.006 1 1139 109 109 GLN HB2 H 1.959 0.019 2 1140 109 109 GLN HB3 H 1.962 0.009 2 1141 109 109 GLN HG2 H 2.258 0.04 2 1142 109 109 GLN HG3 H 2.269 0.016 2 1143 109 109 GLN C C 176.511 0.5 1 1144 109 109 GLN CA C 56.946 0.221 1 1145 109 109 GLN CB C 30.609 0.081 1 1146 109 109 GLN N N 122.699 0.027 1 1147 110 110 LYS H H 8.407 0.006 1 1148 110 110 LYS HA H 4.662 0.026 1 1149 110 110 LYS HB2 H 1.726 0.004 1 1150 110 110 LYS HB3 H 1.726 0.004 1 1151 110 110 LYS HG2 H 1.465 0.04 2 1152 110 110 LYS HG3 H 1.465 0.04 2 1153 110 110 LYS HE2 H 2.661 0.04 2 1154 110 110 LYS HE3 H 2.640 0.009 2 1155 110 110 LYS CA C 54.472 0.200 1 1156 110 110 LYS CB C 33.182 0.074 1 1157 110 110 LYS N N 124.362 0.045 1 1158 111 111 GLY HA2 H 3.867 0.008 2 1159 111 111 GLY HA3 H 3.862 0.007 2 1160 111 111 GLY CA C 45.640 0.104 1 1161 112 112 PHE H H 7.631 0.006 1 1162 112 112 PHE HA H 4.451 0.007 1 1163 112 112 PHE HB2 H 3.174 0.014 2 1164 112 112 PHE HB3 H 2.969 0.010 2 1165 112 112 PHE HD1 H 7.312 0.04 3 1166 112 112 PHE HD2 H 7.312 0.04 3 1167 112 112 PHE HE1 H 7.099 0.015 3 1168 112 112 PHE HE2 H 7.099 0.015 3 1169 112 112 PHE CA C 59.397 0.107 1 1170 112 112 PHE CB C 40.564 0.141 1 1171 112 112 PHE CD1 C 132.030 0.5 3 1172 112 112 PHE CD2 C 132.030 0.5 3 1173 112 112 PHE CE1 C 130.297 0.123 3 1174 112 112 PHE CE2 C 130.297 0.123 3 1175 112 112 PHE N N 124.506 0.034 1 stop_ save_