data_17090 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the protein YP_399305.1 ; _BMRB_accession_number 17090 _BMRB_flat_file_name bmr17090.str _Entry_type original _Submission_date 2010-07-30 _Accession_date 2010-07-30 _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 Mohanty Biswaranjan . . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Horst Reto . . 5 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 740 "13C chemical shifts" 513 "15N chemical shifts" 130 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-08-18 original author . stop_ _Original_release_date 2010-08-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR structure of the protein YP_399305.1' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mohanty Biswaranjan . . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Horst Reto . . 5 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name YP_399305.1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label YP_399305.1 $YP_399305.1 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_YP_399305.1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 13856.833 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; MGITITDELLWAILKDELSD AEANALVWQALGYVWDEAQS CWKTDLVAPEWRQDYPEPPD FIASRPATVKLTRSIPAPYK QLLKEELGFAGYSINELVPR KTRRATMTNWLLAYRRSQQD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 ILE 4 THR 5 ILE 6 THR 7 ASP 8 GLU 9 LEU 10 LEU 11 TRP 12 ALA 13 ILE 14 LEU 15 LYS 16 ASP 17 GLU 18 LEU 19 SER 20 ASP 21 ALA 22 GLU 23 ALA 24 ASN 25 ALA 26 LEU 27 VAL 28 TRP 29 GLN 30 ALA 31 LEU 32 GLY 33 TYR 34 VAL 35 TRP 36 ASP 37 GLU 38 ALA 39 GLN 40 SER 41 CYS 42 TRP 43 LYS 44 THR 45 ASP 46 LEU 47 VAL 48 ALA 49 PRO 50 GLU 51 TRP 52 ARG 53 GLN 54 ASP 55 TYR 56 PRO 57 GLU 58 PRO 59 PRO 60 ASP 61 PHE 62 ILE 63 ALA 64 SER 65 ARG 66 PRO 67 ALA 68 THR 69 VAL 70 LYS 71 LEU 72 THR 73 ARG 74 SER 75 ILE 76 PRO 77 ALA 78 PRO 79 TYR 80 LYS 81 GLN 82 LEU 83 LEU 84 LYS 85 GLU 86 GLU 87 LEU 88 GLY 89 PHE 90 ALA 91 GLY 92 TYR 93 SER 94 ILE 95 ASN 96 GLU 97 LEU 98 VAL 99 PRO 100 ARG 101 LYS 102 THR 103 ARG 104 ARG 105 ALA 106 THR 107 MET 108 THR 109 ASN 110 TRP 111 LEU 112 LEU 113 ALA 114 TYR 115 ARG 116 ARG 117 SER 118 GLN 119 GLN 120 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-26 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2L1N "Solution Nmr Structure Of The Protein Yp_399305.1" 100.00 120 100.00 100.00 6.95e-81 DBJ BAD79416 "hypothetical protein [Synechococcus elongatus PCC 6301]" 100.00 120 100.00 100.00 6.95e-81 GB ABB56318 "conserved hypothetical protein [Synechococcus elongatus PCC 7942]" 100.00 120 100.00 100.00 6.95e-81 GB AJD56633 "hypothetical protein M744_01590 [Synechococcus sp. UTEX 2973]" 100.00 122 100.00 100.00 6.16e-81 REF WP_011243538 "MULTISPECIES: hypothetical protein [Synechococcus]" 100.00 120 100.00 100.00 6.95e-81 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $YP_399305.1 cyanobacteria 32046 Bacteria . Synechococcus elongatus YP_399305.1 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 $YP_399305.1 'recombinant technology' . Escherichia coli BL21(DE3) pSpeedET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.1 mM [U-98% 13C; U-98% 15N] YP_399305.1, 50 mM sodium chloride, 20 mM sodium phosphate, 4.5 mM sodium azide' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $YP_399305.1 1.1 mM '[U-98% 13C; U-98% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 4.5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version CYANA3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version 2K.1 loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'Analysis and display of molecules' stop_ _Details 'Analysis and display of molecules' save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_OPAL _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_UNIO _Saveframe_category software _Name UNIO _Version 2.0.0 loop_ _Vendor _Address _Electronic_address '(UNIO)-Torsten Herrmann' . . stop_ loop_ _Task 'peak picking' 'structure solution' 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 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_Resolved_[1H,1H]-NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N Resolved [1H,1H]-NOESY' _Sample_label $sample_1 save_ save_13Cali_Resolved_[1H,1H]-NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13Cali Resolved [1H,1H]-NOESY' _Sample_label $sample_1 save_ save_13Caro_Resolved_[1H,1H]-NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '13Caro Resolved [1H,1H]-NOESY' _Sample_label $sample_1 save_ save_4D_APSY-HACANH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '4D APSY-HACANH' _Sample_label $sample_1 save_ save_5D_APSY-HACACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY-HACACONH' _Sample_label $sample_1 save_ save_5D_APSY-CBCACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY-CBCACONH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.113 . M pH 6.0 . 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_ _Software_label $CARA $TOPSPIN $UNIO stop_ loop_ _Experiment_label '15N Resolved [1H,1H]-NOESY' '13Cali Resolved [1H,1H]-NOESY' '13Caro Resolved [1H,1H]-NOESY' '4D APSY-HACANH' '5D APSY-HACACONH' '5D APSY-CBCACONH' '2D 1H-15N HSQC' '2D 1H-13C HSQC' 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 YP_399305.1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.514 0.024 1 2 1 1 MET HB2 H 2.129 0.024 2 3 1 1 MET HB3 H 2.129 0.024 2 4 1 1 MET HE H 2.048 0.024 1 5 1 1 MET HG2 H 2.609 0.024 2 6 1 1 MET HG3 H 2.545 0.024 2 7 1 1 MET CA C 55.633 0.14 1 8 1 1 MET CB C 33.407 0.14 1 9 1 1 MET CE C 17.212 0.14 1 10 1 1 MET CG C 32.219 0.14 1 11 2 2 GLY H H 8.562 0.024 1 12 2 2 GLY HA2 H 3.893 0.024 2 13 2 2 GLY HA3 H 3.975 0.024 2 14 2 2 GLY C C 173.373 0.14 1 15 2 2 GLY CA C 45.588 0.14 1 16 2 2 GLY N N 110.549 0.14 1 17 3 3 ILE H H 7.812 0.024 1 18 3 3 ILE HA H 4.277 0.024 1 19 3 3 ILE HB H 1.757 0.024 1 20 3 3 ILE HD1 H 0.751 0.024 1 21 3 3 ILE HG12 H 1.372 0.024 2 22 3 3 ILE HG13 H 1.058 0.024 2 23 3 3 ILE HG2 H 0.815 0.024 1 24 3 3 ILE C C 175.178 0.14 1 25 3 3 ILE CA C 60.412 0.14 1 26 3 3 ILE CB C 40.069 0.14 1 27 3 3 ILE CD1 C 13.987 0.14 1 28 3 3 ILE CG1 C 27.388 0.14 1 29 3 3 ILE CG2 C 17.427 0.14 1 30 3 3 ILE N N 118.920 0.14 1 31 4 4 THR H H 8.404 0.024 1 32 4 4 THR HA H 4.247 0.024 1 33 4 4 THR HB H 3.963 0.024 1 34 4 4 THR HG2 H 1.082 0.024 1 35 4 4 THR C C 173.422 0.14 1 36 4 4 THR CA C 62.693 0.14 1 37 4 4 THR CB C 69.282 0.14 1 38 4 4 THR CG2 C 21.913 0.14 1 39 4 4 THR N N 121.757 0.14 1 40 5 5 ILE H H 9.000 0.024 1 41 5 5 ILE HA H 4.034 0.024 1 42 5 5 ILE HB H 1.919 0.024 1 43 5 5 ILE HD1 H 0.849 0.024 1 44 5 5 ILE HG12 H 1.556 0.024 2 45 5 5 ILE HG13 H 1.204 0.024 2 46 5 5 ILE HG2 H 0.761 0.024 1 47 5 5 ILE C C 174.937 0.14 1 48 5 5 ILE CA C 60.036 0.14 1 49 5 5 ILE CB C 37.408 0.14 1 50 5 5 ILE CD1 C 13.459 0.14 1 51 5 5 ILE CG1 C 27.063 0.14 1 52 5 5 ILE CG2 C 18.626 0.14 1 53 5 5 ILE N N 127.848 0.14 1 54 6 6 THR H H 6.995 0.024 1 55 6 6 THR HA H 4.549 0.024 1 56 6 6 THR HB H 4.678 0.024 1 57 6 6 THR HG2 H 1.187 0.024 1 58 6 6 THR C C 174.444 0.14 1 59 6 6 THR CA C 59.221 0.14 1 60 6 6 THR CB C 71.085 0.14 1 61 6 6 THR CG2 C 22.150 0.14 1 62 6 6 THR N N 118.144 0.14 1 63 7 7 ASP H H 9.215 0.024 1 64 7 7 ASP HA H 4.195 0.024 1 65 7 7 ASP HB2 H 2.680 0.024 2 66 7 7 ASP HB3 H 2.680 0.024 2 67 7 7 ASP C C 177.457 0.14 1 68 7 7 ASP CA C 57.778 0.14 1 69 7 7 ASP CB C 39.025 0.14 1 70 7 7 ASP N N 122.546 0.14 1 71 8 8 GLU H H 8.611 0.024 1 72 8 8 GLU HA H 4.070 0.024 1 73 8 8 GLU HB2 H 2.037 0.024 2 74 8 8 GLU HB3 H 1.886 0.024 2 75 8 8 GLU HG2 H 2.247 0.024 2 76 8 8 GLU HG3 H 2.360 0.024 2 77 8 8 GLU C C 179.078 0.14 1 78 8 8 GLU CA C 60.693 0.14 1 79 8 8 GLU CB C 29.144 0.14 1 80 8 8 GLU CG C 37.322 0.14 1 81 8 8 GLU N N 117.847 0.14 1 82 9 9 LEU H H 7.642 0.024 1 83 9 9 LEU HA H 4.059 0.024 1 84 9 9 LEU HB2 H 1.701 0.024 2 85 9 9 LEU HB3 H 1.626 0.024 2 86 9 9 LEU HD1 H 0.926 0.024 2 87 9 9 LEU HD2 H 0.896 0.024 2 88 9 9 LEU HG H 1.550 0.024 1 89 9 9 LEU C C 177.578 0.14 1 90 9 9 LEU CA C 57.779 0.14 1 91 9 9 LEU CB C 42.894 0.14 1 92 9 9 LEU CD1 C 25.010 0.14 2 93 9 9 LEU CD2 C 25.553 0.14 2 94 9 9 LEU CG C 27.058 0.14 1 95 9 9 LEU N N 122.873 0.14 1 96 10 10 LEU H H 7.424 0.024 1 97 10 10 LEU HA H 3.801 0.024 1 98 10 10 LEU HB2 H 1.758 0.024 2 99 10 10 LEU HB3 H 0.862 0.024 2 100 10 10 LEU HD1 H 0.667 0.024 2 101 10 10 LEU HD2 H 0.667 0.024 2 102 10 10 LEU HG H 1.823 0.024 1 103 10 10 LEU C C 179.785 0.14 1 104 10 10 LEU CA C 57.753 0.14 1 105 10 10 LEU CB C 40.325 0.14 1 106 10 10 LEU CD2 C 23.549 0.14 2 107 10 10 LEU CG C 26.092 0.14 1 108 10 10 LEU N N 117.272 0.14 1 109 11 11 TRP H H 8.760 0.024 1 110 11 11 TRP HA H 4.188 0.024 1 111 11 11 TRP HB2 H 3.072 0.024 2 112 11 11 TRP HB3 H 3.144 0.024 2 113 11 11 TRP HD1 H 7.062 0.024 1 114 11 11 TRP HE1 H 10.220 0.024 1 115 11 11 TRP HE3 H 7.444 0.024 1 116 11 11 TRP HH2 H 7.200 0.024 1 117 11 11 TRP HZ2 H 7.554 0.024 1 118 11 11 TRP HZ3 H 7.046 0.024 1 119 11 11 TRP C C 177.903 0.14 1 120 11 11 TRP CA C 61.273 0.14 1 121 11 11 TRP CB C 29.303 0.14 1 122 11 11 TRP CD1 C 127.635 0.14 1 123 11 11 TRP CE3 C 120.320 0.14 1 124 11 11 TRP CH2 C 124.211 0.14 1 125 11 11 TRP CZ2 C 115.675 0.14 1 126 11 11 TRP CZ3 C 121.887 0.14 1 127 11 11 TRP N N 118.500 0.14 1 128 11 11 TRP NE1 N 128.413 0.14 1 129 12 12 ALA H H 7.944 0.024 1 130 12 12 ALA HA H 4.194 0.024 1 131 12 12 ALA HB H 1.550 0.024 1 132 12 12 ALA CA C 55.074 0.14 1 133 12 12 ALA CB C 18.181 0.14 1 134 12 12 ALA N N 121.448 0.14 1 135 13 13 ILE H H 7.819 0.024 1 136 13 13 ILE HA H 3.560 0.024 1 137 13 13 ILE HB H 2.204 0.024 1 138 13 13 ILE HD1 H 0.619 0.024 1 139 13 13 ILE HG12 H 0.426 0.024 2 140 13 13 ILE HG13 H 0.426 0.024 2 141 13 13 ILE HG2 H 0.548 0.024 1 142 13 13 ILE C C 180.531 0.14 1 143 13 13 ILE CA C 65.071 0.14 1 144 13 13 ILE CB C 37.491 0.14 1 145 13 13 ILE CD1 C 13.145 0.14 1 146 13 13 ILE CG1 C 29.863 0.14 1 147 13 13 ILE CG2 C 18.221 0.14 1 148 13 13 ILE N N 119.891 0.14 1 149 14 14 LEU H H 7.761 0.024 1 150 14 14 LEU HA H 3.802 0.024 1 151 14 14 LEU HB2 H 1.732 0.024 2 152 14 14 LEU HB3 H 0.835 0.024 2 153 14 14 LEU HD1 H -0.671 0.024 2 154 14 14 LEU HD2 H -0.046 0.024 2 155 14 14 LEU HG H 1.360 0.024 1 156 14 14 LEU C C 179.489 0.14 1 157 14 14 LEU CA C 57.737 0.14 1 158 14 14 LEU CB C 41.574 0.14 1 159 14 14 LEU CD1 C 24.598 0.14 2 160 14 14 LEU CD2 C 20.924 0.14 2 161 14 14 LEU CG C 25.694 0.14 1 162 14 14 LEU N N 122.794 0.14 1 163 15 15 LYS H H 8.851 0.024 1 164 15 15 LYS HA H 4.341 0.024 1 165 15 15 LYS HB2 H 2.165 0.024 2 166 15 15 LYS HB3 H 2.165 0.024 2 167 15 15 LYS HD2 H 1.640 0.024 2 168 15 15 LYS HD3 H 1.640 0.024 2 169 15 15 LYS HE2 H 2.798 0.024 2 170 15 15 LYS HE3 H 2.798 0.024 2 171 15 15 LYS HG2 H 1.556 0.024 2 172 15 15 LYS HG3 H 1.852 0.024 2 173 15 15 LYS C C 174.952 0.14 1 174 15 15 LYS CA C 57.038 0.14 1 175 15 15 LYS CB C 32.364 0.14 1 176 15 15 LYS CD C 29.562 0.14 1 177 15 15 LYS CE C 41.986 0.14 1 178 15 15 LYS CG C 26.116 0.14 1 179 15 15 LYS N N 116.783 0.14 1 180 16 16 ASP H H 7.881 0.024 1 181 16 16 ASP HA H 4.453 0.024 1 182 16 16 ASP HB2 H 3.201 0.024 2 183 16 16 ASP HB3 H 2.401 0.024 2 184 16 16 ASP C C 174.327 0.14 1 185 16 16 ASP CA C 55.364 0.14 1 186 16 16 ASP CB C 39.865 0.14 1 187 16 16 ASP N N 117.105 0.14 1 188 17 17 GLU H H 8.144 0.024 1 189 17 17 GLU HA H 4.240 0.024 1 190 17 17 GLU HB2 H 2.020 0.024 2 191 17 17 GLU HB3 H 1.869 0.024 2 192 17 17 GLU HG2 H 2.087 0.024 2 193 17 17 GLU HG3 H 2.087 0.024 2 194 17 17 GLU C C 176.834 0.14 1 195 17 17 GLU CA C 57.011 0.14 1 196 17 17 GLU CB C 30.686 0.14 1 197 17 17 GLU CG C 36.337 0.14 1 198 17 17 GLU N N 115.625 0.14 1 199 18 18 LEU H H 6.835 0.024 1 200 18 18 LEU HA H 4.394 0.024 1 201 18 18 LEU HB2 H 1.366 0.024 2 202 18 18 LEU HB3 H 1.018 0.024 2 203 18 18 LEU HD1 H 0.762 0.024 2 204 18 18 LEU HD2 H 0.612 0.024 2 205 18 18 LEU HG H 1.545 0.024 1 206 18 18 LEU C C 177.683 0.14 1 207 18 18 LEU CA C 54.094 0.14 1 208 18 18 LEU CB C 43.895 0.14 1 209 18 18 LEU CD1 C 24.792 0.14 2 210 18 18 LEU CD2 C 24.980 0.14 2 211 18 18 LEU CG C 27.573 0.14 1 212 18 18 LEU N N 119.204 0.14 1 213 19 19 SER H H 9.281 0.024 1 214 19 19 SER HA H 4.205 0.024 1 215 19 19 SER HB2 H 4.238 0.024 2 216 19 19 SER HB3 H 4.238 0.024 2 217 19 19 SER C C 173.703 0.14 1 218 19 19 SER CA C 58.361 0.14 1 219 19 19 SER CB C 64.804 0.14 1 220 19 19 SER N N 124.827 0.14 1 221 20 20 ASP H H 8.939 0.024 1 222 20 20 ASP HA H 3.909 0.024 1 223 20 20 ASP HB2 H 2.584 0.024 2 224 20 20 ASP HB3 H 2.526 0.024 2 225 20 20 ASP C C 176.841 0.14 1 226 20 20 ASP CA C 57.885 0.14 1 227 20 20 ASP CB C 40.025 0.14 1 228 20 20 ASP N N 122.863 0.14 1 229 21 21 ALA H H 8.201 0.024 1 230 21 21 ALA HA H 3.852 0.024 1 231 21 21 ALA HB H 1.239 0.024 1 232 21 21 ALA C C 180.764 0.14 1 233 21 21 ALA CA C 55.148 0.14 1 234 21 21 ALA CB C 18.235 0.14 1 235 21 21 ALA N N 120.252 0.14 1 236 22 22 GLU H H 7.683 0.024 1 237 22 22 GLU HA H 3.727 0.024 1 238 22 22 GLU HB2 H 1.770 0.024 2 239 22 22 GLU HB3 H 2.032 0.024 2 240 22 22 GLU HG2 H 2.071 0.024 2 241 22 22 GLU HG3 H 2.135 0.024 2 242 22 22 GLU C C 178.217 0.14 1 243 22 22 GLU CA C 58.912 0.14 1 244 22 22 GLU CB C 30.467 0.14 1 245 22 22 GLU CG C 37.841 0.14 1 246 22 22 GLU N N 118.877 0.14 1 247 23 23 ALA H H 8.348 0.024 1 248 23 23 ALA HA H 3.689 0.024 1 249 23 23 ALA HB H 1.128 0.024 1 250 23 23 ALA C C 177.931 0.14 1 251 23 23 ALA CA C 55.474 0.14 1 252 23 23 ALA CB C 17.203 0.14 1 253 23 23 ALA N N 123.009 0.14 1 254 24 24 ASN H H 7.824 0.024 1 255 24 24 ASN HA H 3.712 0.024 1 256 24 24 ASN HB2 H 1.141 0.024 2 257 24 24 ASN HB3 H 1.920 0.024 2 258 24 24 ASN HD21 H 6.516 0.024 2 259 24 24 ASN HD22 H 6.541 0.024 2 260 24 24 ASN C C 175.273 0.14 1 261 24 24 ASN CA C 55.956 0.14 1 262 24 24 ASN CB C 38.410 0.14 1 263 24 24 ASN N N 115.176 0.14 1 264 24 24 ASN ND2 N 110.254 0.14 1 265 25 25 ALA H H 6.997 0.024 1 266 25 25 ALA HA H 3.370 0.024 1 267 25 25 ALA HB H 1.221 0.024 1 268 25 25 ALA C C 179.945 0.14 1 269 25 25 ALA CA C 54.773 0.14 1 270 25 25 ALA CB C 17.903 0.14 1 271 25 25 ALA N N 116.111 0.14 1 272 26 26 LEU H H 7.229 0.024 1 273 26 26 LEU HA H 4.008 0.024 1 274 26 26 LEU HB2 H 1.353 0.024 2 275 26 26 LEU HB3 H 1.724 0.024 2 276 26 26 LEU HD1 H 0.758 0.024 2 277 26 26 LEU HD2 H 0.758 0.024 2 278 26 26 LEU HG H 1.669 0.024 1 279 26 26 LEU C C 177.986 0.14 1 280 26 26 LEU CA C 57.923 0.14 1 281 26 26 LEU CB C 42.888 0.14 1 282 26 26 LEU CD1 C 25.505 0.14 2 283 26 26 LEU CD2 C 24.818 0.14 2 284 26 26 LEU CG C 26.879 0.14 1 285 26 26 LEU N N 119.099 0.14 1 286 27 27 VAL H H 6.834 0.024 1 287 27 27 VAL HA H 3.291 0.024 1 288 27 27 VAL HB H 1.779 0.024 1 289 27 27 VAL HG1 H -0.209 0.024 2 290 27 27 VAL HG2 H 0.597 0.024 2 291 27 27 VAL C C 177.507 0.14 1 292 27 27 VAL CA C 66.562 0.14 1 293 27 27 VAL CB C 30.907 0.14 1 294 27 27 VAL CG1 C 22.404 0.14 2 295 27 27 VAL CG2 C 22.939 0.14 2 296 27 27 VAL N N 118.329 0.14 1 297 28 28 TRP H H 8.920 0.024 1 298 28 28 TRP HA H 4.236 0.024 1 299 28 28 TRP HB2 H 3.321 0.024 2 300 28 28 TRP HB3 H 2.554 0.024 2 301 28 28 TRP HD1 H 6.257 0.024 1 302 28 28 TRP HE1 H 10.141 0.024 1 303 28 28 TRP HE3 H 7.196 0.024 1 304 28 28 TRP HH2 H 6.865 0.024 1 305 28 28 TRP HZ2 H 6.524 0.024 1 306 28 28 TRP HZ3 H 6.671 0.024 1 307 28 28 TRP C C 178.494 0.14 1 308 28 28 TRP CA C 58.166 0.14 1 309 28 28 TRP CB C 28.441 0.14 1 310 28 28 TRP CD1 C 121.697 0.14 1 311 28 28 TRP CE3 C 120.940 0.14 1 312 28 28 TRP CH2 C 124.589 0.14 1 313 28 28 TRP CZ2 C 113.726 0.14 1 314 28 28 TRP N N 118.987 0.14 1 315 28 28 TRP NE1 N 127.936 0.14 1 316 29 29 GLN H H 8.193 0.024 1 317 29 29 GLN HA H 4.321 0.024 1 318 29 29 GLN HB2 H 2.313 0.024 2 319 29 29 GLN HB3 H 2.203 0.024 2 320 29 29 GLN HE21 H 7.280 0.024 2 321 29 29 GLN HE22 H 6.839 0.024 2 322 29 29 GLN HG2 H 2.426 0.024 2 323 29 29 GLN HG3 H 2.723 0.024 2 324 29 29 GLN C C 179.956 0.14 1 325 29 29 GLN CA C 58.895 0.14 1 326 29 29 GLN CB C 28.910 0.14 1 327 29 29 GLN CG C 34.531 0.14 1 328 29 29 GLN N N 117.212 0.14 1 329 29 29 GLN NE2 N 109.982 0.14 1 330 30 30 ALA H H 7.835 0.024 1 331 30 30 ALA HA H 3.842 0.024 1 332 30 30 ALA HB H 0.856 0.024 1 333 30 30 ALA C C 179.011 0.14 1 334 30 30 ALA CA C 55.201 0.14 1 335 30 30 ALA CB C 17.952 0.14 1 336 30 30 ALA N N 125.144 0.14 1 337 31 31 LEU H H 8.379 0.024 1 338 31 31 LEU HA H 4.074 0.024 1 339 31 31 LEU HB2 H 1.993 0.024 2 340 31 31 LEU HB3 H 1.123 0.024 2 341 31 31 LEU HD1 H -0.276 0.024 2 342 31 31 LEU HD2 H -0.071 0.024 2 343 31 31 LEU HG H 1.091 0.024 1 344 31 31 LEU CA C 56.144 0.14 1 345 31 31 LEU CB C 43.981 0.14 1 346 31 31 LEU CD1 C 25.847 0.14 2 347 31 31 LEU CD2 C 22.343 0.14 2 348 31 31 LEU CG C 25.800 0.14 1 349 31 31 LEU N N 117.485 0.14 1 350 32 32 GLY H H 7.483 0.024 1 351 32 32 GLY HA2 H 3.515 0.024 2 352 32 32 GLY HA3 H 4.145 0.024 2 353 32 32 GLY C C 174.191 0.14 1 354 32 32 GLY CA C 45.033 0.14 1 355 32 32 GLY N N 103.504 0.14 1 356 33 33 TYR H H 7.849 0.024 1 357 33 33 TYR HA H 3.976 0.024 1 358 33 33 TYR HB2 H 2.806 0.024 2 359 33 33 TYR HB3 H 2.471 0.024 2 360 33 33 TYR HD1 H 6.783 0.024 3 361 33 33 TYR HD2 H 6.783 0.024 3 362 33 33 TYR HE1 H 6.220 0.024 3 363 33 33 TYR HE2 H 6.220 0.024 3 364 33 33 TYR C C 176.414 0.14 1 365 33 33 TYR CA C 60.732 0.14 1 366 33 33 TYR CB C 39.087 0.14 1 367 33 33 TYR CE1 C 117.569 0.14 3 368 33 33 TYR N N 120.901 0.14 1 369 34 34 VAL H H 8.025 0.024 1 370 34 34 VAL HA H 4.562 0.024 1 371 34 34 VAL HB H 1.957 0.024 1 372 34 34 VAL HG1 H 0.915 0.024 2 373 34 34 VAL HG2 H 0.978 0.024 2 374 34 34 VAL C C 173.714 0.14 1 375 34 34 VAL CA C 61.909 0.14 1 376 34 34 VAL CB C 36.895 0.14 1 377 34 34 VAL CG1 C 21.228 0.14 2 378 34 34 VAL CG2 C 21.793 0.14 2 379 34 34 VAL N N 122.044 0.14 1 380 35 35 TRP H H 9.125 0.024 1 381 35 35 TRP HA H 4.107 0.024 1 382 35 35 TRP HB2 H 2.660 0.024 2 383 35 35 TRP HB3 H 1.866 0.024 2 384 35 35 TRP HD1 H 6.746 0.024 1 385 35 35 TRP HE1 H 10.015 0.024 1 386 35 35 TRP HE3 H 6.182 0.024 1 387 35 35 TRP HH2 H 6.684 0.024 1 388 35 35 TRP HZ2 H 7.106 0.024 1 389 35 35 TRP C C 174.018 0.14 1 390 35 35 TRP CA C 56.342 0.14 1 391 35 35 TRP CB C 29.068 0.14 1 392 35 35 TRP CD1 C 127.063 0.14 1 393 35 35 TRP CE3 C 120.654 0.14 1 394 35 35 TRP CH2 C 124.133 0.14 1 395 35 35 TRP CZ2 C 113.469 0.14 1 396 35 35 TRP N N 130.919 0.14 1 397 35 35 TRP NE1 N 128.313 0.14 1 398 36 36 ASP H H 8.128 0.024 1 399 36 36 ASP HA H 4.362 0.024 1 400 36 36 ASP HB2 H 1.901 0.024 2 401 36 36 ASP HB3 H 2.792 0.024 2 402 36 36 ASP C C 174.734 0.14 1 403 36 36 ASP CA C 52.188 0.14 1 404 36 36 ASP CB C 42.230 0.14 1 405 36 36 ASP N N 129.727 0.14 1 406 37 37 GLU H H 8.282 0.024 1 407 37 37 GLU HA H 3.710 0.024 1 408 37 37 GLU HB2 H 2.043 0.024 2 409 37 37 GLU HB3 H 1.939 0.024 2 410 37 37 GLU HG2 H 2.305 0.024 2 411 37 37 GLU HG3 H 2.305 0.024 2 412 37 37 GLU C C 177.616 0.14 1 413 37 37 GLU CA C 58.339 0.14 1 414 37 37 GLU CB C 30.051 0.14 1 415 37 37 GLU CG C 35.921 0.14 1 416 37 37 GLU N N 124.853 0.14 1 417 38 38 ALA H H 7.914 0.024 1 418 38 38 ALA HA H 4.035 0.024 1 419 38 38 ALA HB H 1.359 0.024 1 420 38 38 ALA C C 179.512 0.14 1 421 38 38 ALA CA C 54.584 0.14 1 422 38 38 ALA CB C 18.459 0.14 1 423 38 38 ALA N N 121.068 0.14 1 424 39 39 GLN H H 7.437 0.024 1 425 39 39 GLN HA H 4.136 0.024 1 426 39 39 GLN HB2 H 2.023 0.024 2 427 39 39 GLN HB3 H 1.425 0.024 2 428 39 39 GLN HE21 H 7.397 0.024 2 429 39 39 GLN HE22 H 6.664 0.024 2 430 39 39 GLN HG2 H 2.018 0.024 2 431 39 39 GLN HG3 H 2.200 0.024 2 432 39 39 GLN C C 174.486 0.14 1 433 39 39 GLN CA C 54.817 0.14 1 434 39 39 GLN CB C 30.445 0.14 1 435 39 39 GLN CG C 34.549 0.14 1 436 39 39 GLN N N 114.262 0.14 1 437 39 39 GLN NE2 N 111.998 0.14 1 438 40 40 SER H H 7.489 0.024 1 439 40 40 SER HA H 3.202 0.024 1 440 40 40 SER HB2 H 3.954 0.024 2 441 40 40 SER HB3 H 3.776 0.024 2 442 40 40 SER C C 172.588 0.14 1 443 40 40 SER CA C 57.996 0.14 1 444 40 40 SER CB C 61.344 0.14 1 445 40 40 SER N N 115.808 0.14 1 446 41 41 CYS H H 6.462 0.024 1 447 41 41 CYS HA H 4.450 0.024 1 448 41 41 CYS HB2 H 2.944 0.024 2 449 41 41 CYS HB3 H 2.569 0.024 2 450 41 41 CYS C C 170.901 0.14 1 451 41 41 CYS CA C 55.078 0.14 1 452 41 41 CYS CB C 30.954 0.14 1 453 41 41 CYS N N 112.394 0.14 1 454 42 42 TRP H H 8.804 0.024 1 455 42 42 TRP HA H 4.888 0.024 1 456 42 42 TRP HB2 H 3.238 0.024 2 457 42 42 TRP HB3 H 3.053 0.024 2 458 42 42 TRP HD1 H 7.429 0.024 1 459 42 42 TRP HE1 H 10.051 0.024 1 460 42 42 TRP HE3 H 7.374 0.024 1 461 42 42 TRP HH2 H 7.242 0.024 1 462 42 42 TRP HZ2 H 7.089 0.024 1 463 42 42 TRP HZ3 H 6.959 0.024 1 464 42 42 TRP C C 176.512 0.14 1 465 42 42 TRP CA C 57.085 0.14 1 466 42 42 TRP CB C 30.322 0.14 1 467 42 42 TRP CD1 C 127.296 0.14 1 468 42 42 TRP CE3 C 119.339 0.14 1 469 42 42 TRP CH2 C 125.214 0.14 1 470 42 42 TRP CZ2 C 115.691 0.14 1 471 42 42 TRP CZ3 C 123.697 0.14 1 472 42 42 TRP N N 119.933 0.14 1 473 42 42 TRP NE1 N 130.280 0.14 1 474 43 43 LYS H H 10.043 0.024 1 475 43 43 LYS HA H 4.821 0.024 1 476 43 43 LYS HB2 H 2.029 0.024 2 477 43 43 LYS HB3 H 2.008 0.024 2 478 43 43 LYS HD2 H 1.630 0.024 2 479 43 43 LYS HD3 H 1.630 0.024 2 480 43 43 LYS HE2 H 2.811 0.024 2 481 43 43 LYS HE3 H 2.925 0.024 2 482 43 43 LYS HG2 H 1.506 0.024 2 483 43 43 LYS HG3 H 1.402 0.024 2 484 43 43 LYS C C 179.217 0.14 1 485 43 43 LYS CA C 55.451 0.14 1 486 43 43 LYS CB C 33.406 0.14 1 487 43 43 LYS CD C 28.899 0.14 1 488 43 43 LYS CE C 41.837 0.14 1 489 43 43 LYS CG C 24.851 0.14 1 490 43 43 LYS N N 124.607 0.14 1 491 44 44 THR H H 8.999 0.024 1 492 44 44 THR HA H 4.415 0.024 1 493 44 44 THR HB H 4.339 0.024 1 494 44 44 THR HG2 H 1.242 0.024 1 495 44 44 THR CA C 60.990 0.14 1 496 44 44 THR CB C 64.811 0.14 1 497 44 44 THR CG2 C 22.394 0.14 1 498 44 44 THR N N 111.831 0.14 1 499 45 45 ASP H H 8.390 0.024 1 500 45 45 ASP HA H 4.150 0.024 1 501 45 45 ASP HB2 H 2.627 0.024 2 502 45 45 ASP HB3 H 2.494 0.024 2 503 45 45 ASP C C 176.705 0.14 1 504 45 45 ASP CA C 57.300 0.14 1 505 45 45 ASP CB C 40.510 0.14 1 506 45 45 ASP N N 121.411 0.14 1 507 46 46 LEU H H 8.600 0.024 1 508 46 46 LEU HA H 4.400 0.024 1 509 46 46 LEU HB2 H 1.835 0.024 2 510 46 46 LEU HB3 H 1.694 0.024 2 511 46 46 LEU HD1 H 0.867 0.024 2 512 46 46 LEU HD2 H 0.770 0.024 2 513 46 46 LEU HG H 1.553 0.024 1 514 46 46 LEU C C 176.152 0.14 1 515 46 46 LEU CA C 54.093 0.14 1 516 46 46 LEU CB C 41.391 0.14 1 517 46 46 LEU CD1 C 25.620 0.14 2 518 46 46 LEU CD2 C 22.505 0.14 2 519 46 46 LEU CG C 27.013 0.14 1 520 46 46 LEU N N 116.226 0.14 1 521 47 47 VAL H H 7.260 0.024 1 522 47 47 VAL HA H 4.045 0.024 1 523 47 47 VAL HB H 1.633 0.024 1 524 47 47 VAL HG1 H -0.207 0.024 2 525 47 47 VAL HG2 H 0.802 0.024 2 526 47 47 VAL C C 175.370 0.14 1 527 47 47 VAL CA C 61.400 0.14 1 528 47 47 VAL CB C 32.280 0.14 1 529 47 47 VAL CG1 C 20.725 0.14 2 530 47 47 VAL CG2 C 22.564 0.14 2 531 47 47 VAL N N 122.679 0.14 1 532 48 48 ALA H H 9.252 0.024 1 533 48 48 ALA HA H 4.546 0.024 1 534 48 48 ALA HB H 1.719 0.024 1 535 48 48 ALA CA C 51.572 0.14 1 536 48 48 ALA CB C 18.123 0.14 1 537 48 48 ALA N N 131.487 0.14 1 538 49 49 PRO HA H 4.076 0.024 1 539 49 49 PRO HB2 H 2.308 0.024 2 540 49 49 PRO HB3 H 1.933 0.024 2 541 49 49 PRO HD2 H 3.863 0.024 2 542 49 49 PRO HD3 H 3.923 0.024 2 543 49 49 PRO HG2 H 2.203 0.024 2 544 49 49 PRO HG3 H 1.991 0.024 2 545 49 49 PRO C C 177.256 0.14 1 546 49 49 PRO CA C 66.201 0.14 1 547 49 49 PRO CB C 32.179 0.14 1 548 49 49 PRO CD C 50.814 0.14 1 549 49 49 PRO CG C 27.832 0.14 1 550 50 50 GLU H H 9.199 0.024 1 551 50 50 GLU HA H 3.965 0.024 1 552 50 50 GLU HB2 H 1.839 0.024 2 553 50 50 GLU HB3 H 1.839 0.024 2 554 50 50 GLU HG2 H 2.080 0.024 2 555 50 50 GLU HG3 H 2.036 0.024 2 556 50 50 GLU C C 177.668 0.14 1 557 50 50 GLU CA C 59.093 0.14 1 558 50 50 GLU CB C 28.548 0.14 1 559 50 50 GLU CG C 36.245 0.14 1 560 50 50 GLU N N 114.212 0.14 1 561 51 51 TRP H H 7.671 0.024 1 562 51 51 TRP HA H 4.383 0.024 1 563 51 51 TRP HB2 H 3.436 0.024 2 564 51 51 TRP HB3 H 3.067 0.024 2 565 51 51 TRP HD1 H 7.144 0.024 1 566 51 51 TRP HE1 H 10.330 0.024 1 567 51 51 TRP HE3 H 7.575 0.024 1 568 51 51 TRP HH2 H 6.998 0.024 1 569 51 51 TRP HZ2 H 7.214 0.024 1 570 51 51 TRP HZ3 H 6.686 0.024 1 571 51 51 TRP C C 176.425 0.14 1 572 51 51 TRP CA C 60.373 0.14 1 573 51 51 TRP CB C 30.228 0.14 1 574 51 51 TRP CD1 C 126.954 0.14 1 575 51 51 TRP CE3 C 120.116 0.14 1 576 51 51 TRP CH2 C 121.690 0.14 1 577 51 51 TRP CZ2 C 114.560 0.14 1 578 51 51 TRP CZ3 C 121.110 0.14 1 579 51 51 TRP N N 119.564 0.14 1 580 51 51 TRP NE1 N 129.090 0.14 1 581 52 52 ARG H H 7.966 0.024 1 582 52 52 ARG HA H 3.858 0.024 1 583 52 52 ARG HB2 H 1.714 0.024 2 584 52 52 ARG HB3 H 1.464 0.024 2 585 52 52 ARG HD2 H 3.204 0.024 2 586 52 52 ARG HD3 H 3.035 0.024 2 587 52 52 ARG HE H 6.937 0.024 1 588 52 52 ARG HG2 H 1.617 0.024 2 589 52 52 ARG HG3 H 1.415 0.024 2 590 52 52 ARG C C 176.588 0.14 1 591 52 52 ARG CA C 58.886 0.14 1 592 52 52 ARG CB C 30.178 0.14 1 593 52 52 ARG CD C 43.832 0.14 1 594 52 52 ARG CG C 26.964 0.14 1 595 52 52 ARG N N 117.209 0.14 1 596 52 52 ARG NE N 84.452 0.14 1 597 53 53 GLN H H 7.875 0.024 1 598 53 53 GLN HA H 3.909 0.024 1 599 53 53 GLN HB2 H 1.986 0.024 2 600 53 53 GLN HB3 H 1.846 0.024 2 601 53 53 GLN HE21 H 7.318 0.024 2 602 53 53 GLN HE22 H 6.697 0.024 2 603 53 53 GLN HG2 H 2.242 0.024 2 604 53 53 GLN HG3 H 2.242 0.024 2 605 53 53 GLN C C 176.381 0.14 1 606 53 53 GLN CA C 58.287 0.14 1 607 53 53 GLN CB C 28.394 0.14 1 608 53 53 GLN CG C 34.136 0.14 1 609 53 53 GLN N N 116.422 0.14 1 610 53 53 GLN NE2 N 111.361 0.14 1 611 54 54 ASP H H 6.924 0.024 1 612 54 54 ASP HA H 4.274 0.024 1 613 54 54 ASP HB2 H 2.015 0.024 2 614 54 54 ASP HB3 H 1.861 0.024 2 615 54 54 ASP C C 175.234 0.14 1 616 54 54 ASP CA C 55.449 0.14 1 617 54 54 ASP CB C 42.686 0.14 1 618 54 54 ASP N N 116.210 0.14 1 619 55 55 TYR H H 8.036 0.024 1 620 55 55 TYR HA H 4.853 0.024 1 621 55 55 TYR HB2 H 3.098 0.024 2 622 55 55 TYR HB3 H 2.884 0.024 2 623 55 55 TYR HD1 H 7.045 0.024 3 624 55 55 TYR HD2 H 7.045 0.024 3 625 55 55 TYR HE1 H 6.574 0.024 3 626 55 55 TYR HE2 H 6.574 0.024 3 627 55 55 TYR CA C 55.990 0.14 1 628 55 55 TYR CB C 38.594 0.14 1 629 55 55 TYR CD1 C 133.831 0.14 3 630 55 55 TYR CE1 C 117.766 0.14 3 631 55 55 TYR N N 115.642 0.14 1 632 56 56 PRO HA H 4.340 0.024 1 633 56 56 PRO HB2 H 1.945 0.024 2 634 56 56 PRO HB3 H 2.304 0.024 2 635 56 56 PRO HD2 H 3.694 0.024 2 636 56 56 PRO HD3 H 3.140 0.024 2 637 56 56 PRO HG2 H 1.959 0.024 2 638 56 56 PRO HG3 H 1.959 0.024 2 639 56 56 PRO CA C 64.785 0.14 1 640 56 56 PRO CB C 31.846 0.14 1 641 56 56 PRO CD C 49.851 0.14 1 642 56 56 PRO CG C 27.405 0.14 1 643 57 57 GLU H H 6.997 0.024 1 644 57 57 GLU HA H 4.058 0.024 1 645 57 57 GLU HB2 H 1.499 0.024 2 646 57 57 GLU HB3 H 1.558 0.024 2 647 57 57 GLU HG2 H 2.186 0.024 2 648 57 57 GLU HG3 H 2.206 0.024 2 649 57 57 GLU CA C 52.283 0.14 1 650 57 57 GLU CB C 30.006 0.14 1 651 57 57 GLU CG C 36.775 0.14 1 652 57 57 GLU N N 112.847 0.14 1 653 58 58 PRO HA H 2.880 0.024 1 654 58 58 PRO HB2 H -1.501 0.024 2 655 58 58 PRO HB3 H -1.751 0.024 2 656 58 58 PRO HD2 H 1.463 0.024 2 657 58 58 PRO HD3 H 1.541 0.024 2 658 58 58 PRO HG2 H -1.224 0.024 2 659 58 58 PRO HG3 H -1.454 0.024 2 660 58 58 PRO CA C 59.803 0.14 1 661 58 58 PRO CB C 26.197 0.14 1 662 58 58 PRO CD C 47.643 0.14 1 663 58 58 PRO CG C 24.962 0.14 1 664 59 59 PRO HA H 3.934 0.024 1 665 59 59 PRO HB2 H 0.422 0.024 2 666 59 59 PRO HB3 H 1.047 0.024 2 667 59 59 PRO HD2 H 2.349 0.024 2 668 59 59 PRO HD3 H 2.933 0.024 2 669 59 59 PRO HG2 H 0.398 0.024 2 670 59 59 PRO HG3 H 0.418 0.024 2 671 59 59 PRO C C 173.799 0.14 1 672 59 59 PRO CA C 60.742 0.14 1 673 59 59 PRO CB C 31.883 0.14 1 674 59 59 PRO CD C 48.393 0.14 1 675 59 59 PRO CG C 26.230 0.14 1 676 60 60 ASP H H 8.081 0.024 1 677 60 60 ASP HA H 4.361 0.024 1 678 60 60 ASP HB2 H 2.841 0.024 2 679 60 60 ASP HB3 H 2.341 0.024 2 680 60 60 ASP C C 175.195 0.14 1 681 60 60 ASP CA C 52.239 0.14 1 682 60 60 ASP CB C 40.512 0.14 1 683 60 60 ASP N N 118.139 0.14 1 684 61 61 PHE H H 7.678 0.024 1 685 61 61 PHE HA H 3.808 0.024 1 686 61 61 PHE HB2 H 3.102 0.024 2 687 61 61 PHE HB3 H 2.943 0.024 2 688 61 61 PHE HD1 H 7.110 0.024 3 689 61 61 PHE HD2 H 7.110 0.024 3 690 61 61 PHE HE1 H 7.010 0.024 3 691 61 61 PHE HE2 H 7.010 0.024 3 692 61 61 PHE HZ H 6.329 0.024 1 693 61 61 PHE C C 175.238 0.14 1 694 61 61 PHE CA C 62.066 0.14 1 695 61 61 PHE CB C 39.153 0.14 1 696 61 61 PHE CD1 C 132.049 0.14 3 697 61 61 PHE CE1 C 131.775 0.14 3 698 61 61 PHE CZ C 129.134 0.14 1 699 61 61 PHE N N 123.995 0.14 1 700 62 62 ILE H H 7.870 0.024 1 701 62 62 ILE HA H 3.477 0.024 1 702 62 62 ILE HB H 1.855 0.024 1 703 62 62 ILE HD1 H 0.750 0.024 1 704 62 62 ILE HG12 H 1.528 0.024 2 705 62 62 ILE HG13 H 0.753 0.024 2 706 62 62 ILE HG2 H 0.792 0.024 1 707 62 62 ILE C C 177.157 0.14 1 708 62 62 ILE CA C 63.849 0.14 1 709 62 62 ILE CB C 38.142 0.14 1 710 62 62 ILE CD1 C 14.303 0.14 1 711 62 62 ILE CG1 C 31.452 0.14 1 712 62 62 ILE CG2 C 19.075 0.14 1 713 62 62 ILE N N 117.093 0.14 1 714 63 63 ALA H H 7.492 0.024 1 715 63 63 ALA HA H 4.195 0.024 1 716 63 63 ALA HB H 1.212 0.024 1 717 63 63 ALA C C 177.685 0.14 1 718 63 63 ALA CA C 52.413 0.14 1 719 63 63 ALA CB C 20.613 0.14 1 720 63 63 ALA N N 122.842 0.14 1 721 64 64 SER H H 7.662 0.024 1 722 64 64 SER HA H 4.664 0.024 1 723 64 64 SER HB2 H 3.851 0.024 2 724 64 64 SER HB3 H 3.624 0.024 2 725 64 64 SER C C 173.832 0.14 1 726 64 64 SER CA C 56.248 0.14 1 727 64 64 SER CB C 62.874 0.14 1 728 64 64 SER N N 112.479 0.14 1 729 65 65 ARG H H 9.125 0.024 1 730 65 65 ARG HA H 4.125 0.024 1 731 65 65 ARG HB2 H 1.962 0.024 2 732 65 65 ARG HB3 H 1.856 0.024 2 733 65 65 ARG HD2 H 3.169 0.024 2 734 65 65 ARG HD3 H 3.127 0.024 2 735 65 65 ARG HG2 H 1.609 0.024 2 736 65 65 ARG HG3 H 1.541 0.024 2 737 65 65 ARG CA C 60.746 0.14 1 738 65 65 ARG CB C 27.510 0.14 1 739 65 65 ARG CD C 43.497 0.14 1 740 65 65 ARG CG C 27.620 0.14 1 741 65 65 ARG N N 129.428 0.14 1 742 66 66 PRO HA H 4.200 0.024 1 743 66 66 PRO HB2 H 2.246 0.024 2 744 66 66 PRO HB3 H 1.741 0.024 2 745 66 66 PRO HD2 H 4.018 0.024 2 746 66 66 PRO HD3 H 4.018 0.024 2 747 66 66 PRO HG2 H 2.040 0.024 2 748 66 66 PRO HG3 H 2.040 0.024 2 749 66 66 PRO CA C 66.298 0.14 1 750 66 66 PRO CB C 30.895 0.14 1 751 66 66 PRO CD C 49.789 0.14 1 752 66 66 PRO CG C 28.434 0.14 1 753 67 67 ALA H H 7.646 0.024 1 754 67 67 ALA HA H 4.118 0.024 1 755 67 67 ALA HB H 1.064 0.024 1 756 67 67 ALA CA C 55.508 0.14 1 757 67 67 ALA CB C 18.156 0.14 1 758 67 67 ALA N N 120.384 0.14 1 759 68 68 THR H H 8.010 0.024 1 760 68 68 THR HA H 4.164 0.024 1 761 68 68 THR HB H 4.406 0.024 1 762 68 68 THR HG2 H 1.369 0.024 1 763 68 68 THR CA C 67.674 0.14 1 764 68 68 THR CB C 68.059 0.14 1 765 68 68 THR CG2 C 22.711 0.14 1 766 68 68 THR N N 115.735 0.14 1 767 69 69 VAL H H 8.545 0.024 1 768 69 69 VAL HA H 3.664 0.024 1 769 69 69 VAL HB H 2.109 0.024 1 770 69 69 VAL HG1 H 0.999 0.024 2 771 69 69 VAL HG2 H 0.876 0.024 2 772 69 69 VAL C C 177.807 0.14 1 773 69 69 VAL CA C 67.150 0.14 1 774 69 69 VAL CB C 31.712 0.14 1 775 69 69 VAL CG1 C 23.177 0.14 2 776 69 69 VAL CG2 C 21.029 0.14 2 777 69 69 VAL N N 126.058 0.14 1 778 70 70 LYS H H 7.706 0.024 1 779 70 70 LYS HA H 3.854 0.024 1 780 70 70 LYS HB2 H 1.827 0.024 2 781 70 70 LYS HB3 H 1.948 0.024 2 782 70 70 LYS HD2 H 1.373 0.024 2 783 70 70 LYS HD3 H 0.945 0.024 2 784 70 70 LYS HE2 H 2.395 0.024 2 785 70 70 LYS HE3 H 2.395 0.024 2 786 70 70 LYS HG2 H 1.226 0.024 2 787 70 70 LYS HG3 H 0.720 0.024 2 788 70 70 LYS C C 179.490 0.14 1 789 70 70 LYS CA C 59.966 0.14 1 790 70 70 LYS CB C 32.867 0.14 1 791 70 70 LYS CD C 29.985 0.14 1 792 70 70 LYS CE C 42.337 0.14 1 793 70 70 LYS CG C 25.466 0.14 1 794 70 70 LYS N N 121.112 0.14 1 795 71 71 LEU H H 8.514 0.024 1 796 71 71 LEU HA H 4.159 0.024 1 797 71 71 LEU HB2 H 1.848 0.024 2 798 71 71 LEU HB3 H 1.726 0.024 2 799 71 71 LEU HD1 H -0.687 0.024 2 800 71 71 LEU HD2 H -0.193 0.024 2 801 71 71 LEU HG H 1.123 0.024 1 802 71 71 LEU C C 180.351 0.14 1 803 71 71 LEU CA C 58.394 0.14 1 804 71 71 LEU CB C 42.349 0.14 1 805 71 71 LEU CD1 C 21.859 0.14 2 806 71 71 LEU CD2 C 24.949 0.14 2 807 71 71 LEU CG C 26.914 0.14 1 808 71 71 LEU N N 120.824 0.14 1 809 72 72 THR H H 8.749 0.024 1 810 72 72 THR HA H 3.841 0.024 1 811 72 72 THR HB H 4.429 0.024 1 812 72 72 THR HG2 H 1.329 0.024 1 813 72 72 THR C C 176.928 0.14 1 814 72 72 THR CA C 67.330 0.14 1 815 72 72 THR CB C 69.026 0.14 1 816 72 72 THR CG2 C 21.853 0.14 1 817 72 72 THR N N 116.825 0.14 1 818 73 73 ARG H H 8.167 0.024 1 819 73 73 ARG HA H 4.141 0.024 1 820 73 73 ARG HB2 H 1.843 0.024 2 821 73 73 ARG HB3 H 1.944 0.024 2 822 73 73 ARG HD2 H 3.071 0.024 2 823 73 73 ARG HD3 H 3.071 0.024 2 824 73 73 ARG HG2 H 1.847 0.024 2 825 73 73 ARG HG3 H 1.679 0.024 2 826 73 73 ARG C C 176.508 0.14 1 827 73 73 ARG CA C 58.491 0.14 1 828 73 73 ARG CB C 30.271 0.14 1 829 73 73 ARG CD C 43.819 0.14 1 830 73 73 ARG CG C 28.142 0.14 1 831 73 73 ARG N N 120.428 0.14 1 832 74 74 SER H H 7.793 0.024 1 833 74 74 SER HA H 4.563 0.024 1 834 74 74 SER HB2 H 4.298 0.024 2 835 74 74 SER HB3 H 4.550 0.024 2 836 74 74 SER C C 174.514 0.14 1 837 74 74 SER CA C 59.540 0.14 1 838 74 74 SER CB C 64.455 0.14 1 839 74 74 SER N N 113.354 0.14 1 840 75 75 ILE H H 7.494 0.024 1 841 75 75 ILE HA H 4.178 0.024 1 842 75 75 ILE HB H 1.937 0.024 1 843 75 75 ILE HD1 H 1.046 0.024 1 844 75 75 ILE HG12 H 2.498 0.024 2 845 75 75 ILE HG13 H 0.890 0.024 2 846 75 75 ILE HG2 H 0.807 0.024 1 847 75 75 ILE CA C 60.544 0.14 1 848 75 75 ILE CB C 39.330 0.14 1 849 75 75 ILE CD1 C 13.767 0.14 1 850 75 75 ILE CG1 C 29.862 0.14 1 851 75 75 ILE CG2 C 16.943 0.14 1 852 75 75 ILE N N 126.248 0.14 1 853 76 76 PRO HA H 4.330 0.024 1 854 76 76 PRO HB2 H 2.295 0.024 2 855 76 76 PRO HB3 H 1.490 0.024 2 856 76 76 PRO HD2 H 3.478 0.024 2 857 76 76 PRO HD3 H 3.478 0.024 2 858 76 76 PRO HG2 H 2.050 0.024 2 859 76 76 PRO HG3 H 2.012 0.024 2 860 76 76 PRO CA C 63.079 0.14 1 861 76 76 PRO CB C 33.182 0.14 1 862 76 76 PRO CD C 51.756 0.14 1 863 76 76 PRO CG C 28.090 0.14 1 864 77 77 ALA H H 8.788 0.024 1 865 77 77 ALA HA H 4.081 0.024 1 866 77 77 ALA HB H 1.418 0.024 1 867 77 77 ALA CA C 56.781 0.14 1 868 77 77 ALA CB C 16.224 0.14 1 869 77 77 ALA N N 125.496 0.14 1 870 78 78 PRO HA H 4.371 0.024 1 871 78 78 PRO HB2 H 2.109 0.024 2 872 78 78 PRO HB3 H 1.063 0.024 2 873 78 78 PRO HD2 H 3.083 0.024 2 874 78 78 PRO HD3 H 3.546 0.024 2 875 78 78 PRO HG2 H 1.236 0.024 2 876 78 78 PRO HG3 H 1.656 0.024 2 877 78 78 PRO C C 177.079 0.14 1 878 78 78 PRO CA C 64.926 0.14 1 879 78 78 PRO CB C 31.106 0.14 1 880 78 78 PRO CD C 50.325 0.14 1 881 78 78 PRO CG C 27.600 0.14 1 882 79 79 TYR H H 7.980 0.024 1 883 79 79 TYR HA H 5.072 0.024 1 884 79 79 TYR HB2 H 3.435 0.024 2 885 79 79 TYR HB3 H 2.675 0.024 2 886 79 79 TYR HD1 H 6.786 0.024 3 887 79 79 TYR HD2 H 6.786 0.024 3 888 79 79 TYR HE1 H 6.709 0.024 3 889 79 79 TYR HE2 H 6.709 0.024 3 890 79 79 TYR C C 175.961 0.14 1 891 79 79 TYR CA C 53.326 0.14 1 892 79 79 TYR CB C 38.078 0.14 1 893 79 79 TYR CD1 C 130.826 0.14 3 894 79 79 TYR CE1 C 118.495 0.14 3 895 79 79 TYR N N 116.058 0.14 1 896 80 80 LYS H H 7.386 0.024 1 897 80 80 LYS HA H 3.987 0.024 1 898 80 80 LYS HB2 H 1.940 0.024 2 899 80 80 LYS HB3 H 1.940 0.024 2 900 80 80 LYS HD2 H 1.661 0.024 2 901 80 80 LYS HD3 H 1.661 0.024 2 902 80 80 LYS HE2 H 2.962 0.024 2 903 80 80 LYS HE3 H 3.030 0.024 2 904 80 80 LYS HG2 H 1.511 0.024 2 905 80 80 LYS HG3 H 1.614 0.024 2 906 80 80 LYS C C 176.539 0.14 1 907 80 80 LYS CA C 59.238 0.14 1 908 80 80 LYS CB C 33.161 0.14 1 909 80 80 LYS CD C 29.181 0.14 1 910 80 80 LYS CE C 42.457 0.14 1 911 80 80 LYS CG C 25.856 0.14 1 912 80 80 LYS N N 118.665 0.14 1 913 81 81 GLN H H 8.585 0.024 1 914 81 81 GLN HA H 4.845 0.024 1 915 81 81 GLN HB2 H 2.460 0.024 2 916 81 81 GLN HB3 H 1.755 0.024 2 917 81 81 GLN HE21 H 7.498 0.024 2 918 81 81 GLN HE22 H 6.773 0.024 2 919 81 81 GLN HG2 H 2.159 0.024 2 920 81 81 GLN HG3 H 2.294 0.024 2 921 81 81 GLN C C 176.344 0.14 1 922 81 81 GLN CA C 54.382 0.14 1 923 81 81 GLN CB C 28.319 0.14 1 924 81 81 GLN CG C 33.648 0.14 1 925 81 81 GLN N N 115.263 0.14 1 926 81 81 GLN NE2 N 112.044 0.14 1 927 82 82 LEU H H 7.148 0.024 1 928 82 82 LEU HA H 4.006 0.024 1 929 82 82 LEU HB2 H 1.817 0.024 2 930 82 82 LEU HB3 H 1.357 0.024 2 931 82 82 LEU HD1 H 0.502 0.024 2 932 82 82 LEU HD2 H 0.866 0.024 2 933 82 82 LEU HG H 1.923 0.024 1 934 82 82 LEU C C 178.955 0.14 1 935 82 82 LEU CA C 58.483 0.14 1 936 82 82 LEU CB C 42.125 0.14 1 937 82 82 LEU CD1 C 25.496 0.14 2 938 82 82 LEU CD2 C 21.799 0.14 2 939 82 82 LEU CG C 26.615 0.14 1 940 82 82 LEU N N 118.517 0.14 1 941 83 83 LEU H H 8.342 0.024 1 942 83 83 LEU HA H 3.565 0.024 1 943 83 83 LEU HB2 H 1.500 0.024 2 944 83 83 LEU HB3 H 1.712 0.024 2 945 83 83 LEU HD1 H 0.611 0.024 2 946 83 83 LEU HD2 H 0.835 0.024 2 947 83 83 LEU HG H 1.516 0.024 1 948 83 83 LEU C C 177.512 0.14 1 949 83 83 LEU CA C 58.906 0.14 1 950 83 83 LEU CB C 42.081 0.14 1 951 83 83 LEU CD1 C 24.825 0.14 2 952 83 83 LEU CD2 C 25.665 0.14 2 953 83 83 LEU CG C 27.103 0.14 1 954 83 83 LEU N N 119.656 0.14 1 955 84 84 LYS H H 7.217 0.024 1 956 84 84 LYS HA H 4.019 0.024 1 957 84 84 LYS HB2 H 1.789 0.024 2 958 84 84 LYS HB3 H 1.789 0.024 2 959 84 84 LYS HD2 H 1.502 0.024 2 960 84 84 LYS HD3 H 1.560 0.024 2 961 84 84 LYS HE2 H 2.857 0.024 2 962 84 84 LYS HE3 H 2.857 0.024 2 963 84 84 LYS HG2 H 1.282 0.024 2 964 84 84 LYS HG3 H 1.197 0.024 2 965 84 84 LYS C C 178.622 0.14 1 966 84 84 LYS CA C 58.825 0.14 1 967 84 84 LYS CB C 33.631 0.14 1 968 84 84 LYS CD C 29.348 0.14 1 969 84 84 LYS CE C 42.293 0.14 1 970 84 84 LYS CG C 25.068 0.14 1 971 84 84 LYS N N 117.778 0.14 1 972 85 85 GLU H H 8.354 0.024 1 973 85 85 GLU HA H 3.876 0.024 1 974 85 85 GLU HB2 H 1.946 0.024 2 975 85 85 GLU HB3 H 1.873 0.024 2 976 85 85 GLU HG2 H 2.175 0.024 2 977 85 85 GLU HG3 H 2.314 0.024 2 978 85 85 GLU C C 177.134 0.14 1 979 85 85 GLU CA C 59.151 0.14 1 980 85 85 GLU CB C 30.979 0.14 1 981 85 85 GLU CG C 36.658 0.14 1 982 85 85 GLU N N 116.781 0.14 1 983 86 86 GLU H H 9.026 0.024 1 984 86 86 GLU HA H 4.397 0.024 1 985 86 86 GLU HB2 H 1.965 0.024 2 986 86 86 GLU HB3 H 1.880 0.024 2 987 86 86 GLU HG2 H 2.207 0.024 2 988 86 86 GLU HG3 H 1.893 0.024 2 989 86 86 GLU CA C 58.129 0.14 1 990 86 86 GLU CB C 31.153 0.14 1 991 86 86 GLU CG C 36.981 0.14 1 992 86 86 GLU N N 116.269 0.14 1 993 87 87 LEU H H 6.656 0.024 1 994 87 87 LEU HA H 4.496 0.024 1 995 87 87 LEU HB2 H 1.635 0.024 2 996 87 87 LEU HB3 H 1.580 0.024 2 997 87 87 LEU HD1 H 0.209 0.024 2 998 87 87 LEU HD2 H 0.311 0.024 2 999 87 87 LEU HG H 1.373 0.024 1 1000 87 87 LEU CA C 55.217 0.14 1 1001 87 87 LEU CB C 42.271 0.14 1 1002 87 87 LEU CD1 C 25.374 0.14 2 1003 87 87 LEU CD2 C 22.637 0.14 2 1004 87 87 LEU CG C 26.852 0.14 1 1005 87 87 LEU N N 114.004 0.14 1 1006 88 88 GLY H H 7.198 0.024 1 1007 88 88 GLY HA2 H 4.156 0.024 2 1008 88 88 GLY HA3 H 3.943 0.024 2 1009 88 88 GLY C C 174.479 0.14 1 1010 88 88 GLY CA C 46.178 0.14 1 1011 88 88 GLY N N 105.788 0.14 1 1012 89 89 PHE H H 7.934 0.024 1 1013 89 89 PHE HA H 4.742 0.024 1 1014 89 89 PHE HB2 H 2.396 0.024 2 1015 89 89 PHE HB3 H 2.396 0.024 2 1016 89 89 PHE HD1 H 7.076 0.024 3 1017 89 89 PHE HD2 H 7.076 0.024 3 1018 89 89 PHE HE1 H 6.903 0.024 3 1019 89 89 PHE HE2 H 6.903 0.024 3 1020 89 89 PHE HZ H 5.608 0.024 1 1021 89 89 PHE C C 174.342 0.14 1 1022 89 89 PHE CA C 57.039 0.14 1 1023 89 89 PHE CB C 39.508 0.14 1 1024 89 89 PHE CD1 C 132.215 0.14 3 1025 89 89 PHE CE1 C 131.415 0.14 3 1026 89 89 PHE CZ C 130.219 0.14 1 1027 89 89 PHE N N 121.853 0.14 1 1028 90 90 ALA H H 8.605 0.024 1 1029 90 90 ALA HA H 3.933 0.024 1 1030 90 90 ALA HB H 1.188 0.024 1 1031 90 90 ALA CA C 52.335 0.14 1 1032 90 90 ALA CB C 19.441 0.14 1 1033 90 90 ALA N N 130.620 0.14 1 1034 91 91 GLY HA2 H 2.876 0.024 2 1035 91 91 GLY HA3 H 4.015 0.024 2 1036 91 91 GLY C C 172.631 0.14 1 1037 91 91 GLY CA C 43.977 0.14 1 1038 92 92 TYR H H 8.165 0.024 1 1039 92 92 TYR HA H 4.601 0.024 1 1040 92 92 TYR HB2 H 3.134 0.024 2 1041 92 92 TYR HB3 H 2.556 0.024 2 1042 92 92 TYR HD1 H 7.230 0.024 3 1043 92 92 TYR HD2 H 7.230 0.024 3 1044 92 92 TYR HE1 H 6.889 0.024 3 1045 92 92 TYR HE2 H 6.889 0.024 3 1046 92 92 TYR C C 175.961 0.14 1 1047 92 92 TYR CA C 58.114 0.14 1 1048 92 92 TYR CB C 39.617 0.14 1 1049 92 92 TYR CD1 C 133.157 0.14 3 1050 92 92 TYR CE1 C 118.800 0.14 3 1051 92 92 TYR N N 119.686 0.14 1 1052 93 93 SER H H 8.943 0.024 1 1053 93 93 SER HA H 4.361 0.024 1 1054 93 93 SER HB2 H 4.005 0.024 2 1055 93 93 SER HB3 H 3.899 0.024 2 1056 93 93 SER C C 175.360 0.14 1 1057 93 93 SER CA C 58.255 0.14 1 1058 93 93 SER CB C 63.991 0.14 1 1059 93 93 SER N N 117.706 0.14 1 1060 94 94 ILE H H 8.326 0.024 1 1061 94 94 ILE HA H 3.931 0.024 1 1062 94 94 ILE HB H 1.854 0.024 1 1063 94 94 ILE HD1 H 0.847 0.024 1 1064 94 94 ILE HG12 H 1.436 0.024 2 1065 94 94 ILE HG13 H 1.224 0.024 2 1066 94 94 ILE HG2 H 0.894 0.024 1 1067 94 94 ILE C C 176.513 0.14 1 1068 94 94 ILE CA C 63.406 0.14 1 1069 94 94 ILE CB C 38.550 0.14 1 1070 94 94 ILE CD1 C 13.559 0.14 1 1071 94 94 ILE CG1 C 28.197 0.14 1 1072 94 94 ILE CG2 C 17.562 0.14 1 1073 94 94 ILE N N 121.051 0.14 1 1074 95 95 ASN H H 8.154 0.024 1 1075 95 95 ASN HA H 4.531 0.024 1 1076 95 95 ASN HB2 H 2.768 0.024 2 1077 95 95 ASN HB3 H 2.682 0.024 2 1078 95 95 ASN HD21 H 7.575 0.024 2 1079 95 95 ASN HD22 H 6.920 0.024 2 1080 95 95 ASN C C 175.193 0.14 1 1081 95 95 ASN CA C 54.447 0.14 1 1082 95 95 ASN CB C 38.341 0.14 1 1083 95 95 ASN N N 117.362 0.14 1 1084 95 95 ASN ND2 N 113.174 0.14 1 1085 96 96 GLU H H 7.815 0.024 1 1086 96 96 GLU HA H 4.329 0.024 1 1087 96 96 GLU HB2 H 2.011 0.024 2 1088 96 96 GLU HB3 H 2.011 0.024 2 1089 96 96 GLU HG2 H 2.112 0.024 2 1090 96 96 GLU HG3 H 2.182 0.024 2 1091 96 96 GLU C C 175.300 0.14 1 1092 96 96 GLU CA C 55.733 0.14 1 1093 96 96 GLU CB C 31.046 0.14 1 1094 96 96 GLU CG C 36.641 0.14 1 1095 96 96 GLU N N 118.379 0.14 1 1096 97 97 LEU H H 7.394 0.024 1 1097 97 97 LEU HA H 4.018 0.024 1 1098 97 97 LEU HB2 H 1.617 0.024 2 1099 97 97 LEU HB3 H 1.520 0.024 2 1100 97 97 LEU HD1 H 0.780 0.024 2 1101 97 97 LEU HD2 H 0.780 0.024 2 1102 97 97 LEU HG H 1.569 0.024 1 1103 97 97 LEU C C 175.977 0.14 1 1104 97 97 LEU CA C 55.751 0.14 1 1105 97 97 LEU CB C 41.564 0.14 1 1106 97 97 LEU CD2 C 24.547 0.14 2 1107 97 97 LEU CG C 26.466 0.14 1 1108 97 97 LEU N N 121.933 0.14 1 1109 98 98 VAL H H 7.461 0.024 1 1110 98 98 VAL HA H 4.608 0.024 1 1111 98 98 VAL HB H 2.213 0.024 1 1112 98 98 VAL HG1 H 0.916 0.024 2 1113 98 98 VAL HG2 H 0.841 0.024 2 1114 98 98 VAL CA C 58.764 0.14 1 1115 98 98 VAL CB C 32.885 0.14 1 1116 98 98 VAL CG1 C 22.159 0.14 2 1117 98 98 VAL CG2 C 19.613 0.14 2 1118 98 98 VAL N N 119.416 0.14 1 1119 99 99 PRO HA H 4.314 0.024 1 1120 99 99 PRO HB2 H 2.166 0.024 2 1121 99 99 PRO HB3 H 1.888 0.024 2 1122 99 99 PRO HD2 H 3.759 0.024 2 1123 99 99 PRO HD3 H 3.841 0.024 2 1124 99 99 PRO HG2 H 2.108 0.024 2 1125 99 99 PRO HG3 H 2.108 0.024 2 1126 99 99 PRO C C 177.524 0.14 1 1127 99 99 PRO CA C 66.100 0.14 1 1128 99 99 PRO CB C 31.488 0.14 1 1129 99 99 PRO CD C 50.745 0.14 1 1130 99 99 PRO CG C 27.700 0.14 1 1131 100 100 ARG H H 8.594 0.024 1 1132 100 100 ARG HA H 3.857 0.024 1 1133 100 100 ARG HB2 H 1.567 0.024 2 1134 100 100 ARG HB3 H 1.776 0.024 2 1135 100 100 ARG HD2 H 3.149 0.024 2 1136 100 100 ARG HD3 H 3.149 0.024 2 1137 100 100 ARG HE H 8.067 0.024 1 1138 100 100 ARG HG2 H 1.325 0.024 2 1139 100 100 ARG HG3 H 1.374 0.024 2 1140 100 100 ARG C C 177.744 0.14 1 1141 100 100 ARG CA C 60.412 0.14 1 1142 100 100 ARG CB C 30.100 0.14 1 1143 100 100 ARG CD C 42.575 0.14 1 1144 100 100 ARG CG C 27.660 0.14 1 1145 100 100 ARG N N 115.241 0.14 1 1146 100 100 ARG NE N 83.266 0.14 1 1147 101 101 LYS H H 7.134 0.024 1 1148 101 101 LYS HA H 4.001 0.024 1 1149 101 101 LYS HB2 H 1.318 0.024 2 1150 101 101 LYS HB3 H 1.618 0.024 2 1151 101 101 LYS HD2 H 1.260 0.024 2 1152 101 101 LYS HD3 H 1.424 0.024 2 1153 101 101 LYS HE2 H 2.646 0.024 2 1154 101 101 LYS HE3 H 2.646 0.024 2 1155 101 101 LYS HG2 H 1.330 0.024 2 1156 101 101 LYS HG3 H 1.158 0.024 2 1157 101 101 LYS C C 179.125 0.14 1 1158 101 101 LYS CA C 59.630 0.14 1 1159 101 101 LYS CB C 31.761 0.14 1 1160 101 101 LYS CD C 29.030 0.14 1 1161 101 101 LYS CE C 42.070 0.14 1 1162 101 101 LYS CG C 26.641 0.14 1 1163 101 101 LYS N N 115.892 0.14 1 1164 102 102 THR H H 8.134 0.024 1 1165 102 102 THR HA H 4.104 0.024 1 1166 102 102 THR HB H 4.315 0.024 1 1167 102 102 THR HG2 H 1.259 0.024 1 1168 102 102 THR C C 177.707 0.14 1 1169 102 102 THR CA C 66.349 0.14 1 1170 102 102 THR CB C 68.225 0.14 1 1171 102 102 THR CG2 C 22.503 0.14 1 1172 102 102 THR N N 116.278 0.14 1 1173 103 103 ARG H H 8.643 0.024 1 1174 103 103 ARG HA H 4.060 0.024 1 1175 103 103 ARG HB2 H 1.887 0.024 2 1176 103 103 ARG HB3 H 2.042 0.024 2 1177 103 103 ARG HD2 H 2.909 0.024 2 1178 103 103 ARG HD3 H 3.290 0.024 2 1179 103 103 ARG CA C 60.586 0.14 1 1180 103 103 ARG CB C 29.336 0.14 1 1181 103 103 ARG CD C 44.368 0.14 1 1182 103 103 ARG N N 123.024 0.14 1 1183 104 104 ARG H H 7.825 0.024 1 1184 104 104 ARG HA H 4.176 0.024 1 1185 104 104 ARG HB2 H 1.729 0.024 2 1186 104 104 ARG HB3 H 1.677 0.024 2 1187 104 104 ARG HD2 H 2.734 0.024 2 1188 104 104 ARG HD3 H 2.734 0.024 2 1189 104 104 ARG HE H 7.450 0.024 1 1190 104 104 ARG HG2 H 1.229 0.024 2 1191 104 104 ARG HG3 H 1.229 0.024 2 1192 104 104 ARG CA C 59.820 0.14 1 1193 104 104 ARG CB C 30.915 0.14 1 1194 104 104 ARG CD C 43.390 0.14 1 1195 104 104 ARG CG C 30.919 0.14 1 1196 104 104 ARG N N 120.290 0.14 1 1197 104 104 ARG NE N 84.337 0.14 1 1198 105 105 ALA H H 8.437 0.024 1 1199 105 105 ALA HA H 3.901 0.024 1 1200 105 105 ALA HB H 1.579 0.024 1 1201 105 105 ALA CA C 56.009 0.14 1 1202 105 105 ALA CB C 17.055 0.14 1 1203 105 105 ALA N N 125.360 0.14 1 1204 106 106 THR H H 8.221 0.024 1 1205 106 106 THR HA H 3.952 0.024 1 1206 106 106 THR HB H 4.288 0.024 1 1207 106 106 THR HG2 H 1.243 0.024 1 1208 106 106 THR CA C 67.355 0.14 1 1209 106 106 THR CB C 68.245 0.14 1 1210 106 106 THR CG2 C 22.422 0.14 1 1211 106 106 THR N N 118.311 0.14 1 1212 107 107 MET H H 8.026 0.024 1 1213 107 107 MET HA H 3.566 0.024 1 1214 107 107 MET HB2 H 2.044 0.024 2 1215 107 107 MET HB3 H 2.044 0.024 2 1216 107 107 MET HE H 1.681 0.024 1 1217 107 107 MET HG2 H 1.637 0.024 2 1218 107 107 MET HG3 H 2.404 0.024 2 1219 107 107 MET CA C 59.892 0.14 1 1220 107 107 MET CB C 34.807 0.14 1 1221 107 107 MET CE C 17.027 0.14 1 1222 107 107 MET CG C 31.331 0.14 1 1223 107 107 MET N N 120.528 0.14 1 1224 108 108 THR H H 7.723 0.024 1 1225 108 108 THR HA H 3.556 0.024 1 1226 108 108 THR HB H 4.160 0.024 1 1227 108 108 THR HG2 H 0.760 0.024 1 1228 108 108 THR CA C 68.189 0.14 1 1229 108 108 THR CB C 67.197 0.14 1 1230 108 108 THR CG2 C 22.539 0.14 1 1231 108 108 THR N N 116.312 0.14 1 1232 109 109 ASN H H 8.478 0.024 1 1233 109 109 ASN HA H 4.274 0.024 1 1234 109 109 ASN HB2 H 3.080 0.024 2 1235 109 109 ASN HB3 H 2.651 0.024 2 1236 109 109 ASN HD21 H 7.156 0.024 2 1237 109 109 ASN HD22 H 7.024 0.024 2 1238 109 109 ASN CA C 56.443 0.14 1 1239 109 109 ASN CB C 39.661 0.14 1 1240 109 109 ASN N N 120.890 0.14 1 1241 109 109 ASN ND2 N 109.394 0.14 1 1242 110 110 TRP H H 8.985 0.024 1 1243 110 110 TRP HA H 3.763 0.024 1 1244 110 110 TRP HB2 H 3.423 0.024 2 1245 110 110 TRP HB3 H 2.885 0.024 2 1246 110 110 TRP HD1 H 7.036 0.024 1 1247 110 110 TRP HE1 H 9.805 0.024 1 1248 110 110 TRP HE3 H 6.930 0.024 1 1249 110 110 TRP HH2 H 6.355 0.024 1 1250 110 110 TRP HZ2 H 7.314 0.024 1 1251 110 110 TRP HZ3 H 6.351 0.024 1 1252 110 110 TRP CA C 63.490 0.14 1 1253 110 110 TRP CB C 28.823 0.14 1 1254 110 110 TRP CD1 C 127.588 0.14 1 1255 110 110 TRP CE3 C 119.450 0.14 1 1256 110 110 TRP CH2 C 123.852 0.14 1 1257 110 110 TRP CZ2 C 115.238 0.14 1 1258 110 110 TRP CZ3 C 121.413 0.14 1 1259 110 110 TRP N N 121.272 0.14 1 1260 110 110 TRP NE1 N 129.500 0.14 1 1261 111 111 LEU H H 8.515 0.024 1 1262 111 111 LEU HA H 3.918 0.024 1 1263 111 111 LEU HB2 H 1.200 0.024 2 1264 111 111 LEU HB3 H 2.083 0.024 2 1265 111 111 LEU HD1 H 0.766 0.024 2 1266 111 111 LEU HD2 H 0.766 0.024 2 1267 111 111 LEU HG H 1.989 0.024 1 1268 111 111 LEU C C 178.648 0.14 1 1269 111 111 LEU CA C 58.178 0.14 1 1270 111 111 LEU CB C 42.922 0.14 1 1271 111 111 LEU CD2 C 22.787 0.14 2 1272 111 111 LEU CG C 27.700 0.14 1 1273 111 111 LEU N N 120.809 0.14 1 1274 112 112 LEU H H 8.092 0.024 1 1275 112 112 LEU HA H 3.737 0.024 1 1276 112 112 LEU HB2 H 1.225 0.024 2 1277 112 112 LEU HB3 H 2.028 0.024 2 1278 112 112 LEU HD1 H 0.578 0.024 2 1279 112 112 LEU HD2 H 0.609 0.024 2 1280 112 112 LEU HG H 1.494 0.024 1 1281 112 112 LEU C C 178.873 0.14 1 1282 112 112 LEU CA C 57.989 0.14 1 1283 112 112 LEU CB C 42.647 0.14 1 1284 112 112 LEU CD1 C 25.954 0.14 2 1285 112 112 LEU CD2 C 26.296 0.14 2 1286 112 112 LEU CG C 27.175 0.14 1 1287 112 112 LEU N N 120.572 0.14 1 1288 113 113 ALA H H 7.817 0.024 1 1289 113 113 ALA HA H 3.348 0.024 1 1290 113 113 ALA HB H 1.349 0.024 1 1291 113 113 ALA C C 178.794 0.14 1 1292 113 113 ALA CA C 54.615 0.14 1 1293 113 113 ALA CB C 18.491 0.14 1 1294 113 113 ALA N N 123.188 0.14 1 1295 114 114 TYR H H 8.509 0.024 1 1296 114 114 TYR HA H 3.577 0.024 1 1297 114 114 TYR HB2 H 2.609 0.024 2 1298 114 114 TYR HB3 H 1.704 0.024 2 1299 114 114 TYR HD1 H 6.684 0.024 3 1300 114 114 TYR HD2 H 6.684 0.024 3 1301 114 114 TYR HE1 H 6.754 0.024 3 1302 114 114 TYR HE2 H 6.754 0.024 3 1303 114 114 TYR C C 178.193 0.14 1 1304 114 114 TYR CA C 61.082 0.14 1 1305 114 114 TYR CB C 37.834 0.14 1 1306 114 114 TYR CD1 C 132.902 0.14 3 1307 114 114 TYR CE1 C 118.671 0.14 3 1308 114 114 TYR N N 123.148 0.14 1 1309 115 115 ARG H H 8.298 0.024 1 1310 115 115 ARG HA H 3.806 0.024 1 1311 115 115 ARG HB2 H 1.721 0.024 2 1312 115 115 ARG HB3 H 1.989 0.024 2 1313 115 115 ARG HD2 H 3.311 0.024 2 1314 115 115 ARG HD3 H 3.001 0.024 2 1315 115 115 ARG HE H 7.761 0.024 1 1316 115 115 ARG HG2 H 1.621 0.024 2 1317 115 115 ARG HG3 H 1.749 0.024 2 1318 115 115 ARG C C 178.190 0.14 1 1319 115 115 ARG CA C 59.371 0.14 1 1320 115 115 ARG CB C 30.998 0.14 1 1321 115 115 ARG CD C 45.212 0.14 1 1322 115 115 ARG CG C 25.683 0.14 1 1323 115 115 ARG N N 120.324 0.14 1 1324 115 115 ARG NE N 82.616 0.14 1 1325 116 116 ARG H H 7.389 0.024 1 1326 116 116 ARG HA H 3.917 0.024 1 1327 116 116 ARG HB2 H 1.560 0.024 2 1328 116 116 ARG HB3 H 1.438 0.024 2 1329 116 116 ARG HD2 H 2.940 0.024 2 1330 116 116 ARG HD3 H 2.855 0.024 2 1331 116 116 ARG HE H 7.136 0.024 1 1332 116 116 ARG HG2 H 1.331 0.024 2 1333 116 116 ARG HG3 H 1.076 0.024 2 1334 116 116 ARG C C 178.143 0.14 1 1335 116 116 ARG CA C 57.400 0.14 1 1336 116 116 ARG CB C 29.206 0.14 1 1337 116 116 ARG CD C 42.160 0.14 1 1338 116 116 ARG CG C 26.769 0.14 1 1339 116 116 ARG N N 118.260 0.14 1 1340 116 116 ARG NE N 83.922 0.14 1 1341 117 117 SER H H 7.722 0.024 1 1342 117 117 SER HA H 4.332 0.024 1 1343 117 117 SER HB2 H 3.893 0.024 2 1344 117 117 SER HB3 H 3.844 0.024 2 1345 117 117 SER C C 174.542 0.14 1 1346 117 117 SER CA C 60.173 0.14 1 1347 117 117 SER CB C 63.566 0.14 1 1348 117 117 SER N N 114.132 0.14 1 1349 118 118 GLN H H 7.264 0.024 1 1350 118 118 GLN HA H 4.083 0.024 1 1351 118 118 GLN HB2 H 1.796 0.024 2 1352 118 118 GLN HB3 H 2.035 0.024 2 1353 118 118 GLN HE21 H 6.805 0.024 2 1354 118 118 GLN HE22 H 6.686 0.024 2 1355 118 118 GLN HG2 H 1.952 0.024 2 1356 118 118 GLN HG3 H 1.952 0.024 2 1357 118 118 GLN C C 175.617 0.14 1 1358 118 118 GLN CA C 55.855 0.14 1 1359 118 118 GLN CB C 29.180 0.14 1 1360 118 118 GLN CG C 33.736 0.14 1 1361 118 118 GLN N N 119.638 0.14 1 1362 118 118 GLN NE2 N 112.863 0.14 1 1363 119 119 GLN H H 7.657 0.024 1 1364 119 119 GLN HA H 4.280 0.024 1 1365 119 119 GLN HB2 H 2.101 0.024 2 1366 119 119 GLN HB3 H 1.936 0.024 2 1367 119 119 GLN HE21 H 7.413 0.024 2 1368 119 119 GLN HE22 H 6.745 0.024 2 1369 119 119 GLN HG2 H 2.319 0.024 2 1370 119 119 GLN HG3 H 2.319 0.024 2 1371 119 119 GLN C C 174.549 0.14 1 1372 119 119 GLN CA C 55.688 0.14 1 1373 119 119 GLN CB C 30.051 0.14 1 1374 119 119 GLN CG C 33.952 0.14 1 1375 119 119 GLN N N 119.245 0.14 1 1376 119 119 GLN NE2 N 112.002 0.14 1 1377 120 120 ASP H H 7.799 0.024 1 1378 120 120 ASP HA H 4.328 0.024 1 1379 120 120 ASP HB2 H 2.628 0.024 2 1380 120 120 ASP HB3 H 2.512 0.024 2 1381 120 120 ASP CA C 56.030 0.14 1 1382 120 120 ASP CB C 42.173 0.14 1 1383 120 120 ASP N N 126.842 0.14 1 stop_ save_