data_26776 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignments for the response regulator CheY3 from Rhodobacter spheroids at pH 7.25 with BeF3- ; _BMRB_accession_number 26776 _BMRB_flat_file_name bmr26776.str _Entry_type original _Submission_date 2016-04-12 _Accession_date 2016-04-12 _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 Varela-Alvarez Lorena . . 2 Bell Christian . . 3 Armitage Judith P. . 4 Redfield Christina . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 660 "13C chemical shifts" 509 "15N chemical shifts" 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-26 update BMRB 'update entry citation' 2016-09-02 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 26769 'response regulator CheY3 at pH 7.4 in the absence of BeF3-' 26777 'response regulator CheY3 at pH 4.5 with BeF3-' 26778 'response regulator CheY3 at pH 4.5 in the absence of BeF3-' stop_ _Original_release_date 2016-09-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C and 15N resonance assignments for the response regulator CheY3 from Rhodobacter sphaeroides ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27468962 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Varela-Alvarez Lorena . . 2 Bell Christian . . 3 Armitage Judith P. . 4 Redfield Christina . . 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 373 _Page_last 378 _Year 2016 _Details . loop_ _Keyword CheY3 'NMR resonance assignments' 'Rhodobacter sphaeroides' chemotaxis 'response regulator' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CheY3_BeF3_pH7.25 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CheY3 $CheY3_BeF3_pH7-25 Mg2+ $entity_MG BeF3- $entity_BEF 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_CheY3_BeF3_pH7-25 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CheY3_BeF3_pH7.25 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 132 _Mol_residue_sequence ; MRGSHHHHHHGSSRTVLAVD DSPSVRSMVAMTLREAGYRV IEATDGREGLEKALSEPVDA IITDQNMPNLDGLGFIRAFR EHPESKGKPIIFLSTDSADT LKQQAREAGAMGWMVKPFTQ PQLLAVIKKVLG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -10 MET 2 -9 ARG 3 -8 GLY 4 -7 SER 5 -6 HIS 6 -5 HIS 7 -4 HIS 8 -3 HIS 9 -2 HIS 10 -1 HIS 11 0 GLY 12 1 SER 13 2 SER 14 3 ARG 15 4 THR 16 5 VAL 17 6 LEU 18 7 ALA 19 8 VAL 20 9 ASP 21 10 ASP 22 11 SER 23 12 PRO 24 13 SER 25 14 VAL 26 15 ARG 27 16 SER 28 17 MET 29 18 VAL 30 19 ALA 31 20 MET 32 21 THR 33 22 LEU 34 23 ARG 35 24 GLU 36 25 ALA 37 26 GLY 38 27 TYR 39 28 ARG 40 29 VAL 41 30 ILE 42 31 GLU 43 32 ALA 44 33 THR 45 34 ASP 46 35 GLY 47 36 ARG 48 37 GLU 49 38 GLY 50 39 LEU 51 40 GLU 52 41 LYS 53 42 ALA 54 43 LEU 55 44 SER 56 45 GLU 57 46 PRO 58 47 VAL 59 48 ASP 60 49 ALA 61 50 ILE 62 51 ILE 63 52 THR 64 53 ASP 65 54 GLN 66 55 ASN 67 56 MET 68 57 PRO 69 58 ASN 70 59 LEU 71 60 ASP 72 61 GLY 73 62 LEU 74 63 GLY 75 64 PHE 76 65 ILE 77 66 ARG 78 67 ALA 79 68 PHE 80 69 ARG 81 70 GLU 82 71 HIS 83 72 PRO 84 73 GLU 85 74 SER 86 75 LYS 87 76 GLY 88 77 LYS 89 78 PRO 90 79 ILE 91 80 ILE 92 81 PHE 93 82 LEU 94 83 SER 95 84 THR 96 85 ASP 97 86 SER 98 87 ALA 99 88 ASP 100 89 THR 101 90 LEU 102 91 LYS 103 92 GLN 104 93 GLN 105 94 ALA 106 95 ARG 107 96 GLU 108 97 ALA 109 98 GLY 110 99 ALA 111 100 MET 112 101 GLY 113 102 TRP 114 103 MET 115 104 VAL 116 105 LYS 117 106 PRO 118 107 PHE 119 108 THR 120 109 GLN 121 110 PRO 122 111 GLN 123 112 LEU 124 113 LEU 125 114 ALA 126 115 VAL 127 116 ILE 128 117 LYS 129 118 LYS 130 119 VAL 131 120 LEU 132 121 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_MG _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_MG (MAGNESIUM ION)" _BMRB_code MG _PDB_code MG _Molecular_mass 24.305 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons MG MG MG . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_BEF _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_BEF (BERYLLIUM TRIFLUORIDE ION)" _BMRB_code BEF _PDB_code BEF _Molecular_mass 66.007 _Mol_charge -1 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons BE BE BE . -1 . ? F1 F1 F . 0 . ? F2 F2 F . 0 . ? F3 F3 F . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING BE F1 ? ? SING BE F2 ? ? SING BE F3 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CheY3_BeF3_pH7-25 'Rhodobacter sphaeroides' 1063 Bacteria . Rhodobacter sphaeroides 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 $CheY3_BeF3_pH7-25 'recombinant technology' . Escherichia coli . pQE-80 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CheY3_BeF3_pH7-25 0.7 mM '[U-99% 15N]' $entity_MG 15 mM 'natural abundance' $entity_BEF 2 mM 'natural abundance' 'Sodium Acetate' 7 mM 'natural abundance' stop_ save_ save_sample_2_15N_13C _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CheY3_BeF3_pH7-25 0.7 mM '[U-99% 13C; U-99% 15N]' $entity_MG 15 mM 'natural abundance' $entity_BEF 2 mM 'natural abundance' 'Sodium Acetate' 7 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_500 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'with cryoprobe' save_ save_Omega_750 _Saveframe_category NMR_spectrometer _Manufacturer Home-built _Model OMEGA _Field_strength 750 _Details 'home-built console and room temperature probe with GE OMEGA software' save_ save_Omega_500 _Saveframe_category NMR_spectrometer _Manufacturer Home-built _Model OMEGA _Field_strength 500 _Details 'home-built console and room temperature probe with GE OMEGA software' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1_15N save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1_15N save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2_15N_13C save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2_15N_13C save_ save_3D_CBCANH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_2_15N_13C save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2_15N_13C save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2_15N_13C save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2_15N_13C save_ save_3D_HNCACO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_2_15N_13C save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2_15N_13C save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2_15N_13C save_ save_2D_1H-13C_HSQC_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2_15N_13C save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.25 . pH pressure 1 . atm temperature 293 . 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 indirect . . . 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 $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D HNCA' '3D CBCANH' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D HNCACO' '3D HNCO' '2D 1H-13C HSQC aliphatic' stop_ loop_ _Sample_label $sample_1_15N $sample_2_15N_13C stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CheY3 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 13 SER HA H 4.506 0.020 1 2 2 13 SER HB2 H 3.854 0.020 2 3 2 13 SER HB3 H 3.880 0.020 2 4 2 13 SER C C 174.256 0.200 1 5 2 13 SER CA C 58.457 0.200 1 6 2 13 SER CB C 64.048 0.200 1 7 3 14 ARG H H 8.576 0.020 1 8 3 14 ARG HA H 4.661 0.020 1 9 3 14 ARG HB2 H 1.902 0.020 2 10 3 14 ARG HB3 H 1.747 0.020 2 11 3 14 ARG HG2 H 1.731 0.020 1 12 3 14 ARG HG3 H 1.731 0.020 1 13 3 14 ARG HD2 H 3.044 0.020 2 14 3 14 ARG HD3 H 3.187 0.020 2 15 3 14 ARG C C 175.400 0.200 1 16 3 14 ARG CA C 55.115 0.200 1 17 3 14 ARG CB C 32.177 0.200 1 18 3 14 ARG CG C 27.170 0.200 1 19 3 14 ARG CD C 43.300 0.200 1 20 3 14 ARG N N 123.305 0.200 1 21 4 15 THR H H 9.951 0.020 1 22 4 15 THR HA H 5.231 0.020 1 23 4 15 THR HB H 4.069 0.020 1 24 4 15 THR HG2 H 1.024 0.020 1 25 4 15 THR C C 174.154 0.200 1 26 4 15 THR CA C 62.127 0.200 1 27 4 15 THR CB C 70.367 0.200 1 28 4 15 THR CG2 C 21.795 0.200 1 29 4 15 THR N N 119.393 0.200 1 30 5 16 VAL H H 9.406 0.020 1 31 5 16 VAL HA H 4.578 0.020 1 32 5 16 VAL HB H 1.692 0.020 1 33 5 16 VAL HG1 H 0.485 0.020 2 34 5 16 VAL HG2 H 0.487 0.020 2 35 5 16 VAL C C 173.397 0.200 1 36 5 16 VAL CA C 59.952 0.200 1 37 5 16 VAL CB C 34.621 0.200 1 38 5 16 VAL CG1 C 20.928 0.200 2 39 5 16 VAL CG2 C 20.734 0.200 2 40 5 16 VAL N N 128.852 0.200 1 41 6 17 LEU H H 8.261 0.020 1 42 6 17 LEU HA H 5.012 0.020 1 43 6 17 LEU HB2 H 1.110 0.020 2 44 6 17 LEU HB3 H 1.787 0.020 2 45 6 17 LEU HG H 1.305 0.020 1 46 6 17 LEU HD1 H 0.548 0.020 2 47 6 17 LEU HD2 H 0.713 0.020 2 48 6 17 LEU C C 172.497 0.200 1 49 6 17 LEU CA C 52.904 0.200 1 50 6 17 LEU CB C 44.405 0.200 1 51 6 17 LEU CG C 27.012 0.200 1 52 6 17 LEU CD1 C 23.288 0.200 2 53 6 17 LEU CD2 C 27.447 0.200 2 54 6 17 LEU N N 128.941 0.200 1 55 7 18 ALA H H 9.038 0.020 1 56 7 18 ALA HA H 5.232 0.020 1 57 7 18 ALA HB H 1.044 0.020 1 58 7 18 ALA C C 175.008 0.200 1 59 7 18 ALA CA C 50.198 0.200 1 60 7 18 ALA CB C 20.100 0.200 1 61 7 18 ALA N N 131.809 0.200 1 62 8 19 VAL H H 8.575 0.020 1 63 8 19 VAL HA H 4.592 0.020 1 64 8 19 VAL HB H 2.332 0.020 1 65 8 19 VAL HG1 H 0.363 0.020 2 66 8 19 VAL HG2 H 0.623 0.020 2 67 8 19 VAL C C 174.658 0.200 1 68 8 19 VAL CA C 59.988 0.200 1 69 8 19 VAL CB C 32.649 0.200 1 70 8 19 VAL CG1 C 21.837 0.200 2 71 8 19 VAL CG2 C 20.863 0.200 2 72 8 19 VAL N N 123.207 0.200 1 73 9 20 ASP H H 7.786 0.020 1 74 9 20 ASP HA H 4.572 0.020 1 75 9 20 ASP HB2 H 2.320 0.020 2 76 9 20 ASP HB3 H 2.801 0.020 2 77 9 20 ASP C C 174.466 0.200 1 78 9 20 ASP CA C 55.261 0.200 1 79 9 20 ASP CB C 43.557 0.200 1 80 9 20 ASP N N 122.873 0.200 1 81 10 21 ASP H H 9.057 0.020 1 82 10 21 ASP HA H 4.930 0.020 1 83 10 21 ASP HB2 H 2.788 0.020 2 84 10 21 ASP HB3 H 2.942 0.020 2 85 10 21 ASP C C 176.154 0.200 1 86 10 21 ASP CA C 55.228 0.200 1 87 10 21 ASP CB C 40.050 0.200 1 88 10 21 ASP N N 123.834 0.200 1 89 11 22 SER H H 10.535 0.020 1 90 11 22 SER HA H 5.062 0.020 1 91 11 22 SER HB2 H 3.939 0.020 1 92 11 22 SER HB3 H 3.939 0.020 1 93 11 22 SER C C 174.298 0.200 1 94 11 22 SER CA C 54.048 0.200 1 95 11 22 SER CB C 62.815 0.200 1 96 11 22 SER N N 121.170 0.200 1 97 12 23 PRO HA H 4.100 0.020 1 98 12 23 PRO HB2 H 2.050 0.020 2 99 12 23 PRO HB3 H 2.407 0.020 2 100 12 23 PRO HG2 H 2.206 0.020 2 101 12 23 PRO HG3 H 2.146 0.020 2 102 12 23 PRO HD2 H 4.354 0.020 2 103 12 23 PRO HD3 H 4.158 0.020 2 104 12 23 PRO CA C 64.716 0.200 1 105 12 23 PRO CB C 31.913 0.200 1 106 12 23 PRO CG C 27.353 0.200 1 107 12 23 PRO CD C 51.256 0.200 1 108 13 24 SER HA H 4.227 0.020 1 109 13 24 SER HB2 H 3.835 0.020 2 110 13 24 SER HB3 H 3.842 0.020 2 111 13 24 SER C C 177.402 0.200 1 112 13 24 SER CA C 61.018 0.200 1 113 13 24 SER CB C 61.984 0.200 1 114 14 25 VAL H H 7.414 0.020 1 115 14 25 VAL HA H 3.802 0.020 1 116 14 25 VAL HB H 1.906 0.020 1 117 14 25 VAL HG1 H 1.030 0.020 2 118 14 25 VAL HG2 H 0.938 0.020 2 119 14 25 VAL C C 177.769 0.200 1 120 14 25 VAL CA C 66.015 0.200 1 121 14 25 VAL CB C 31.939 0.200 1 122 14 25 VAL CG1 C 22.186 0.200 2 123 14 25 VAL CG2 C 21.353 0.200 2 124 14 25 VAL N N 124.017 0.200 1 125 15 26 ARG H H 7.964 0.020 1 126 15 26 ARG HA H 3.732 0.020 1 127 15 26 ARG HB2 H 1.851 0.020 2 128 15 26 ARG HB3 H 1.732 0.020 2 129 15 26 ARG C C 178.174 0.200 1 130 15 26 ARG CA C 60.867 0.200 1 131 15 26 ARG CB C 30.845 0.200 1 132 15 26 ARG N N 117.602 0.200 1 133 16 27 SER H H 8.063 0.020 1 134 16 27 SER HA H 4.227 0.020 1 135 16 27 SER HB2 H 3.956 0.020 2 136 16 27 SER HB3 H 3.973 0.020 2 137 16 27 SER C C 176.717 0.200 1 138 16 27 SER CA C 61.337 0.200 1 139 16 27 SER CB C 62.818 0.200 1 140 16 27 SER N N 110.218 0.200 1 141 17 28 MET H H 7.619 0.020 1 142 17 28 MET HA H 4.338 0.020 1 143 17 28 MET HB2 H 2.719 0.020 2 144 17 28 MET HB3 H 2.522 0.020 2 145 17 28 MET HG2 H 2.216 0.020 2 146 17 28 MET HG3 H 2.342 0.020 2 147 17 28 MET C C 179.839 0.200 1 148 17 28 MET CA C 58.983 0.200 1 149 17 28 MET CB C 32.336 0.200 1 150 17 28 MET CG C 32.382 0.200 1 151 17 28 MET N N 121.783 0.200 1 152 18 29 VAL H H 8.865 0.020 1 153 18 29 VAL HA H 3.311 0.020 1 154 18 29 VAL HB H 2.051 0.020 1 155 18 29 VAL HG1 H 0.644 0.020 2 156 18 29 VAL HG2 H 0.843 0.020 2 157 18 29 VAL C C 177.158 0.200 1 158 18 29 VAL CA C 67.037 0.200 1 159 18 29 VAL CB C 31.749 0.200 1 160 18 29 VAL CG1 C 21.513 0.200 2 161 18 29 VAL CG2 C 23.248 0.200 2 162 18 29 VAL N N 123.576 0.200 1 163 19 30 ALA H H 8.750 0.020 1 164 19 30 ALA HA H 3.925 0.020 1 165 19 30 ALA HB H 1.371 0.020 1 166 19 30 ALA C C 179.423 0.200 1 167 19 30 ALA CA C 55.647 0.200 1 168 19 30 ALA CB C 18.102 0.200 1 169 19 30 ALA N N 119.892 0.200 1 170 20 31 MET H H 8.588 0.020 1 171 20 31 MET HA H 4.135 0.020 1 172 20 31 MET HB2 H 2.276 0.020 2 173 20 31 MET HB3 H 2.176 0.020 2 174 20 31 MET HG2 H 2.634 0.020 2 175 20 31 MET HG3 H 2.720 0.020 2 176 20 31 MET C C 178.626 0.200 1 177 20 31 MET CA C 59.123 0.200 1 178 20 31 MET CB C 32.142 0.200 1 179 20 31 MET CG C 31.858 0.200 1 180 20 31 MET N N 116.149 0.200 1 181 21 32 THR H H 7.790 0.020 1 182 21 32 THR HA H 3.894 0.020 1 183 21 32 THR HB H 4.307 0.020 1 184 21 32 THR HG2 H 1.271 0.020 1 185 21 32 THR C C 176.499 0.200 1 186 21 32 THR CA C 66.979 0.200 1 187 21 32 THR CB C 68.654 0.200 1 188 21 32 THR CG2 C 21.821 0.200 1 189 21 32 THR N N 115.396 0.200 1 190 22 33 LEU H H 8.009 0.020 1 191 22 33 LEU HA H 4.158 0.020 1 192 22 33 LEU HB2 H 1.148 0.020 2 193 22 33 LEU HB3 H 1.882 0.020 2 194 22 33 LEU HG H 1.786 0.020 1 195 22 33 LEU HD1 H 0.442 0.020 2 196 22 33 LEU HD2 H 0.529 0.020 2 197 22 33 LEU C C 179.289 0.200 1 198 22 33 LEU CA C 57.421 0.200 1 199 22 33 LEU CB C 40.972 0.200 1 200 22 33 LEU CG C 26.798 0.200 1 201 22 33 LEU CD1 C 22.407 0.200 2 202 22 33 LEU CD2 C 26.132 0.200 2 203 22 33 LEU N N 118.741 0.200 1 204 23 34 ARG H H 9.011 0.020 1 205 23 34 ARG HA H 4.790 0.020 1 206 23 34 ARG HB2 H 1.938 0.020 1 207 23 34 ARG HB3 H 1.938 0.020 1 208 23 34 ARG HG3 H 1.751 0.020 1 209 23 34 ARG HD2 H 3.194 0.020 2 210 23 34 ARG HD3 H 3.156 0.020 2 211 23 34 ARG C C 181.915 0.200 1 212 23 34 ARG CA C 59.688 0.200 1 213 23 34 ARG CB C 29.881 0.200 1 214 23 34 ARG CD C 44.219 0.200 1 215 23 34 ARG N N 121.708 0.200 1 216 24 35 GLU H H 8.024 0.020 1 217 24 35 GLU HA H 4.114 0.020 1 218 24 35 GLU HB2 H 2.200 0.020 1 219 24 35 GLU HB3 H 2.200 0.020 1 220 24 35 GLU C C 177.185 0.200 1 221 24 35 GLU CA C 59.019 0.200 1 222 24 35 GLU CB C 29.120 0.200 1 223 24 35 GLU N N 120.387 0.200 1 224 25 36 ALA H H 7.148 0.020 1 225 25 36 ALA HA H 4.482 0.020 1 226 25 36 ALA HB H 1.645 0.020 1 227 25 36 ALA C C 176.688 0.200 1 228 25 36 ALA CA C 51.649 0.200 1 229 25 36 ALA CB C 19.823 0.200 1 230 25 36 ALA N N 118.953 0.200 1 231 26 37 GLY H H 7.699 0.020 1 232 26 37 GLY HA2 H 3.610 0.020 2 233 26 37 GLY HA3 H 4.072 0.020 2 234 26 37 GLY C C 174.420 0.200 1 235 26 37 GLY CA C 45.219 0.200 1 236 26 37 GLY N N 105.393 0.200 1 237 27 38 TYR H H 7.888 0.020 1 238 27 38 TYR HA H 4.588 0.020 1 239 27 38 TYR HB2 H 2.312 0.020 2 240 27 38 TYR HB3 H 2.882 0.020 2 241 27 38 TYR HD1 H 7.062 0.020 3 242 27 38 TYR HD2 H 7.062 0.020 3 243 27 38 TYR HE1 H 6.488 0.020 3 244 27 38 TYR HE2 H 6.488 0.020 3 245 27 38 TYR C C 175.886 0.200 1 246 27 38 TYR CA C 58.063 0.200 1 247 27 38 TYR CB C 38.250 0.200 1 248 27 38 TYR CD1 C 132.837 0.200 3 249 27 38 TYR CD2 C 132.837 0.200 3 250 27 38 TYR CE1 C 117.513 0.200 3 251 27 38 TYR CE2 C 117.513 0.200 3 252 27 38 TYR N N 119.665 0.200 1 253 28 39 ARG H H 8.733 0.020 1 254 28 39 ARG HA H 4.536 0.020 1 255 28 39 ARG HB2 H 1.874 0.020 2 256 28 39 ARG HB3 H 1.739 0.020 2 257 28 39 ARG HG2 H 1.691 0.020 2 258 28 39 ARG HG3 H 1.345 0.020 2 259 28 39 ARG HD2 H 3.097 0.020 1 260 28 39 ARG HD3 H 3.097 0.020 1 261 28 39 ARG C C 175.380 0.200 1 262 28 39 ARG CA C 55.568 0.200 1 263 28 39 ARG CB C 30.581 0.200 1 264 28 39 ARG CG C 28.458 0.200 1 265 28 39 ARG CD C 43.142 0.200 1 266 28 39 ARG N N 122.590 0.200 1 267 29 40 VAL H H 8.755 0.020 1 268 29 40 VAL HA H 5.345 0.020 1 269 29 40 VAL HB H 1.786 0.020 1 270 29 40 VAL HG1 H 0.769 0.020 2 271 29 40 VAL HG2 H 0.920 0.020 2 272 29 40 VAL C C 175.930 0.200 1 273 29 40 VAL CA C 60.381 0.200 1 274 29 40 VAL CB C 34.747 0.200 1 275 29 40 VAL CG1 C 21.070 0.200 2 276 29 40 VAL CG2 C 23.646 0.200 2 277 29 40 VAL N N 124.516 0.200 1 278 30 41 ILE H H 8.747 0.020 1 279 30 41 ILE HA H 4.415 0.020 1 280 30 41 ILE HB H 1.541 0.020 1 281 30 41 ILE HG12 H 1.286 0.020 2 282 30 41 ILE HG13 H 0.880 0.020 2 283 30 41 ILE HG2 H 0.801 0.020 1 284 30 41 ILE HD1 H 0.637 0.020 1 285 30 41 ILE C C 173.980 0.200 1 286 30 41 ILE CA C 59.418 0.200 1 287 30 41 ILE CB C 40.487 0.200 1 288 30 41 ILE CG1 C 26.144 0.200 1 289 30 41 ILE CG2 C 17.785 0.200 1 290 30 41 ILE CD1 C 13.602 0.200 1 291 30 41 ILE N N 126.857 0.200 1 292 31 42 GLU H H 8.646 0.020 1 293 31 42 GLU HA H 5.298 0.020 1 294 31 42 GLU HB2 H 1.836 0.020 2 295 31 42 GLU HB3 H 1.843 0.020 2 296 31 42 GLU HG2 H 1.969 0.020 1 297 31 42 GLU HG3 H 1.969 0.020 1 298 31 42 GLU C C 175.288 0.200 1 299 31 42 GLU CA C 55.336 0.200 1 300 31 42 GLU CB C 34.381 0.200 1 301 31 42 GLU CG C 37.668 0.200 1 302 31 42 GLU N N 123.339 0.200 1 303 32 43 ALA H H 8.554 0.020 1 304 32 43 ALA HA H 4.729 0.020 1 305 32 43 ALA HB H 1.204 0.020 1 306 32 43 ALA C C 176.253 0.200 1 307 32 43 ALA CA C 50.548 0.200 1 308 32 43 ALA CB C 22.884 0.200 1 309 32 43 ALA N N 120.484 0.200 1 310 33 44 THR H H 8.631 0.020 1 311 33 44 THR HA H 4.496 0.020 1 312 33 44 THR HB H 4.344 0.020 1 313 33 44 THR HG2 H 1.113 0.020 1 314 33 44 THR C C 173.309 0.200 1 315 33 44 THR CA C 62.680 0.200 1 316 33 44 THR CB C 70.090 0.200 1 317 33 44 THR CG2 C 20.973 0.200 1 318 33 44 THR N N 108.925 0.200 1 319 34 45 ASP H H 7.298 0.020 1 320 34 45 ASP HA H 5.235 0.020 1 321 34 45 ASP HB2 H 2.962 0.020 2 322 34 45 ASP HB3 H 3.726 0.020 2 323 34 45 ASP C C 176.679 0.200 1 324 34 45 ASP CA C 53.832 0.200 1 325 34 45 ASP CB C 41.103 0.200 1 326 34 45 ASP N N 113.524 0.200 1 327 35 46 GLY H H 7.327 0.020 1 328 35 46 GLY HA2 H 3.184 0.020 2 329 35 46 GLY HA3 H 3.684 0.020 2 330 35 46 GLY C C 174.357 0.200 1 331 35 46 GLY CA C 47.314 0.200 1 332 35 46 GLY N N 102.772 0.200 1 333 36 47 ARG H H 8.281 0.020 1 334 36 47 ARG HA H 3.964 0.020 1 335 36 47 ARG HB2 H 2.026 0.020 2 336 36 47 ARG HB3 H 1.779 0.020 2 337 36 47 ARG C C 178.588 0.200 1 338 36 47 ARG CA C 58.626 0.200 1 339 36 47 ARG CB C 29.360 0.200 1 340 36 47 ARG N N 123.896 0.200 1 341 37 48 GLU H H 8.778 0.020 1 342 37 48 GLU HA H 3.998 0.020 1 343 37 48 GLU HB2 H 1.920 0.020 2 344 37 48 GLU HB3 H 1.939 0.020 2 345 37 48 GLU HG2 H 2.419 0.020 2 346 37 48 GLU HG3 H 2.148 0.020 2 347 37 48 GLU C C 179.064 0.200 1 348 37 48 GLU CA C 58.669 0.200 1 349 37 48 GLU CB C 30.593 0.200 1 350 37 48 GLU CG C 36.509 0.200 1 351 37 48 GLU N N 122.316 0.200 1 352 38 49 GLY H H 8.382 0.020 1 353 38 49 GLY HA2 H 2.421 0.020 2 354 38 49 GLY HA3 H 2.923 0.020 2 355 38 49 GLY C C 172.872 0.200 1 356 38 49 GLY CA C 47.349 0.200 1 357 38 49 GLY N N 105.334 0.200 1 358 39 50 LEU H H 7.323 0.020 1 359 39 50 LEU HA H 3.861 0.020 1 360 39 50 LEU HB2 H 2.016 0.020 2 361 39 50 LEU HB3 H 1.580 0.020 2 362 39 50 LEU HG H 1.677 0.020 1 363 39 50 LEU HD1 H 1.127 0.020 2 364 39 50 LEU HD2 H 0.991 0.020 2 365 39 50 LEU C C 176.914 0.200 1 366 39 50 LEU CA C 58.242 0.200 1 367 39 50 LEU CB C 42.025 0.200 1 368 39 50 LEU CG C 26.592 0.200 1 369 39 50 LEU CD1 C 22.674 0.200 2 370 39 50 LEU CD2 C 26.103 0.200 2 371 39 50 LEU N N 122.231 0.200 1 372 40 51 GLU H H 7.471 0.020 1 373 40 51 GLU HA H 3.852 0.020 1 374 40 51 GLU HB2 H 2.089 0.020 1 375 40 51 GLU HB3 H 2.089 0.020 1 376 40 51 GLU HG2 H 2.342 0.020 1 377 40 51 GLU HG3 H 2.342 0.020 1 378 40 51 GLU C C 180.972 0.200 1 379 40 51 GLU CA C 59.288 0.200 1 380 40 51 GLU CB C 29.241 0.200 1 381 40 51 GLU CG C 36.004 0.200 1 382 40 51 GLU N N 115.816 0.200 1 383 41 52 LYS H H 8.269 0.020 1 384 41 52 LYS HA H 4.004 0.020 1 385 41 52 LYS HB2 H 1.817 0.020 2 386 41 52 LYS HB3 H 1.440 0.020 2 387 41 52 LYS C C 177.865 0.200 1 388 41 52 LYS CA C 59.227 0.200 1 389 41 52 LYS CB C 32.805 0.200 1 390 41 52 LYS N N 118.677 0.200 1 391 42 53 ALA H H 8.504 0.020 1 392 42 53 ALA HA H 3.799 0.020 1 393 42 53 ALA HB H 0.892 0.020 1 394 42 53 ALA C C 177.580 0.200 1 395 42 53 ALA CA C 54.372 0.200 1 396 42 53 ALA CB C 17.775 0.200 1 397 42 53 ALA N N 120.236 0.200 1 398 43 54 LEU H H 7.349 0.020 1 399 43 54 LEU HA H 4.394 0.020 1 400 43 54 LEU HB2 H 1.731 0.020 2 401 43 54 LEU HB3 H 1.465 0.020 2 402 43 54 LEU HG H 1.825 0.020 1 403 43 54 LEU HD1 H 0.576 0.020 2 404 43 54 LEU HD2 H 0.485 0.020 2 405 43 54 LEU C C 178.237 0.200 1 406 43 54 LEU CA C 54.881 0.200 1 407 43 54 LEU CB C 42.053 0.200 1 408 43 54 LEU CG C 26.132 0.200 1 409 43 54 LEU CD1 C 21.816 0.200 2 410 43 54 LEU CD2 C 24.581 0.200 2 411 43 54 LEU N N 111.434 0.200 1 412 44 55 SER H H 7.723 0.020 1 413 44 55 SER HA H 4.572 0.020 1 414 44 55 SER HB2 H 3.900 0.020 2 415 44 55 SER HB3 H 4.004 0.020 2 416 44 55 SER C C 173.688 0.200 1 417 44 55 SER CA C 59.474 0.200 1 418 44 55 SER CB C 65.148 0.200 1 419 44 55 SER N N 113.349 0.200 1 420 45 56 GLU H H 8.018 0.020 1 421 45 56 GLU HA H 4.857 0.020 1 422 45 56 GLU HB2 H 1.898 0.020 2 423 45 56 GLU HB3 H 1.838 0.020 2 424 45 56 GLU HG2 H 2.235 0.020 2 425 45 56 GLU HG3 H 2.013 0.020 2 426 45 56 GLU C C 173.651 0.200 1 427 45 56 GLU CA C 53.584 0.200 1 428 45 56 GLU CB C 30.785 0.200 1 429 45 56 GLU CG C 35.242 0.200 1 430 45 56 GLU N N 122.179 0.200 1 431 46 57 PRO HA H 4.539 0.020 1 432 46 57 PRO HB2 H 2.013 0.020 2 433 46 57 PRO HB3 H 2.086 0.020 2 434 46 57 PRO HG2 H 2.009 0.020 1 435 46 57 PRO HG3 H 2.009 0.020 1 436 46 57 PRO HD2 H 3.704 0.020 1 437 46 57 PRO HD3 H 3.704 0.020 1 438 46 57 PRO C C 176.014 0.200 1 439 46 57 PRO CA C 62.921 0.200 1 440 46 57 PRO CB C 30.151 0.200 1 441 46 57 PRO CG C 27.446 0.200 1 442 46 57 PRO CD C 50.151 0.200 1 443 47 58 VAL H H 7.962 0.020 1 444 47 58 VAL HA H 4.031 0.020 1 445 47 58 VAL HB H 1.991 0.020 1 446 47 58 VAL HG1 H 0.800 0.020 2 447 47 58 VAL HG2 H 0.796 0.020 2 448 47 58 VAL C C 174.250 0.200 1 449 47 58 VAL CA C 60.918 0.200 1 450 47 58 VAL CB C 34.516 0.200 1 451 47 58 VAL CG1 C 22.831 0.200 2 452 47 58 VAL CG2 C 20.236 0.200 2 453 47 58 VAL N N 119.195 0.200 1 454 48 59 ASP H H 9.161 0.020 1 455 48 59 ASP HA H 4.949 0.020 1 456 48 59 ASP HB2 H 2.675 0.020 2 457 48 59 ASP HB3 H 2.767 0.020 2 458 48 59 ASP C C 175.235 0.200 1 459 48 59 ASP CA C 55.766 0.200 1 460 48 59 ASP CB C 43.573 0.200 1 461 48 59 ASP N N 121.308 0.200 1 462 49 60 ALA H H 7.720 0.020 1 463 49 60 ALA HA H 4.791 0.020 1 464 49 60 ALA HB H 1.212 0.020 1 465 49 60 ALA C C 174.267 0.200 1 466 49 60 ALA CA C 51.231 0.200 1 467 49 60 ALA CB C 22.623 0.200 1 468 49 60 ALA N N 116.368 0.200 1 469 50 61 ILE H H 8.402 0.020 1 470 50 61 ILE HA H 4.828 0.020 1 471 50 61 ILE HB H 1.478 0.020 1 472 50 61 ILE HG12 H 1.269 0.020 2 473 50 61 ILE HG13 H 0.825 0.020 2 474 50 61 ILE HG2 H 0.597 0.020 1 475 50 61 ILE HD1 H 0.291 0.020 1 476 50 61 ILE C C 173.564 0.200 1 477 50 61 ILE CA C 60.182 0.200 1 478 50 61 ILE CB C 42.377 0.200 1 479 50 61 ILE CG1 C 28.543 0.200 1 480 50 61 ILE CG2 C 17.355 0.200 1 481 50 61 ILE CD1 C 14.529 0.200 1 482 50 61 ILE N N 119.667 0.200 1 483 51 62 ILE H H 9.063 0.020 1 484 51 62 ILE HA H 4.960 0.020 1 485 51 62 ILE HB H 1.384 0.020 1 486 51 62 ILE HG12 H 1.206 0.020 2 487 51 62 ILE HG13 H 0.635 0.020 2 488 51 62 ILE HG2 H 0.577 0.020 1 489 51 62 ILE HD1 H 0.500 0.020 1 490 51 62 ILE C C 174.118 0.200 1 491 51 62 ILE CA C 59.217 0.200 1 492 51 62 ILE CB C 40.071 0.200 1 493 51 62 ILE CG1 C 26.655 0.200 1 494 51 62 ILE CG2 C 16.970 0.200 1 495 51 62 ILE CD1 C 15.020 0.200 1 496 51 62 ILE N N 127.253 0.200 1 497 52 63 THR H H 8.768 0.020 1 498 52 63 THR HA H 5.407 0.020 1 499 52 63 THR HB H 3.244 0.020 1 500 52 63 THR HG2 H 0.010 0.020 1 501 52 63 THR C C 170.090 0.200 1 502 52 63 THR CA C 58.486 0.200 1 503 52 63 THR CB C 71.040 0.200 1 504 52 63 THR CG2 C 17.838 0.200 1 505 52 63 THR N N 120.423 0.200 1 506 53 64 ASP H H 8.073 0.020 1 507 53 64 ASP HA H 5.467 0.020 1 508 53 64 ASP HB2 H 3.103 0.020 2 509 53 64 ASP HB3 H 3.693 0.020 2 510 53 64 ASP C C 175.839 0.200 1 511 53 64 ASP CA C 51.964 0.200 1 512 53 64 ASP CB C 44.018 0.200 1 513 53 64 ASP N N 126.796 0.200 1 514 54 65 GLN H H 7.658 0.020 1 515 54 65 GLN HA H 5.619 0.020 1 516 54 65 GLN HB2 H 2.130 0.020 2 517 54 65 GLN HB3 H 2.358 0.020 2 518 54 65 GLN HG2 H 2.616 0.020 2 519 54 65 GLN HG3 H 2.806 0.020 2 520 54 65 GLN HE21 H 7.340 0.020 1 521 54 65 GLN HE22 H 6.889 0.020 1 522 54 65 GLN C C 176.150 0.200 1 523 54 65 GLN CA C 55.926 0.200 1 524 54 65 GLN CB C 28.484 0.200 1 525 54 65 GLN CG C 31.861 0.200 1 526 54 65 GLN N N 118.074 0.200 1 527 54 65 GLN NE2 N 107.614 0.200 1 528 55 66 ASN H H 8.873 0.020 1 529 55 66 ASN HA H 4.856 0.020 1 530 55 66 ASN HB2 H 3.260 0.020 2 531 55 66 ASN HB3 H 2.809 0.020 2 532 55 66 ASN HD21 H 7.711 0.020 1 533 55 66 ASN HD22 H 7.435 0.020 1 534 55 66 ASN C C 171.900 0.200 1 535 55 66 ASN CA C 54.629 0.200 1 536 55 66 ASN CB C 37.237 0.200 1 537 55 66 ASN N N 116.454 0.200 1 538 55 66 ASN ND2 N 115.415 0.200 1 539 56 67 MET H H 7.641 0.020 1 540 56 67 MET HA H 4.711 0.020 1 541 56 67 MET HB2 H 2.203 0.020 2 542 56 67 MET HB3 H 1.981 0.020 2 543 56 67 MET HG2 H 2.909 0.020 1 544 56 67 MET HG3 H 2.909 0.020 1 545 56 67 MET C C 171.241 0.200 1 546 56 67 MET CA C 53.957 0.200 1 547 56 67 MET CB C 37.178 0.200 1 548 56 67 MET CG C 33.222 0.200 1 549 56 67 MET N N 129.107 0.200 1 550 57 68 PRO HA H 4.433 0.020 1 551 57 68 PRO HB2 H 2.346 0.020 2 552 57 68 PRO HB3 H 1.923 0.020 2 553 57 68 PRO HG2 H 2.140 0.020 1 554 57 68 PRO HG3 H 2.140 0.020 1 555 57 68 PRO HD2 H 3.597 0.020 1 556 57 68 PRO HD3 H 3.597 0.020 1 557 57 68 PRO C C 176.676 0.200 1 558 57 68 PRO CA C 62.303 0.200 1 559 57 68 PRO CB C 32.781 0.200 1 560 57 68 PRO CG C 26.941 0.200 1 561 57 68 PRO CD C 50.216 0.200 1 562 58 69 ASN H H 8.690 0.020 1 563 58 69 ASN HA H 4.049 0.020 1 564 58 69 ASN HB2 H 3.271 0.020 2 565 58 69 ASN HB3 H 2.455 0.020 2 566 58 69 ASN HD21 H 7.912 0.020 1 567 58 69 ASN HD22 H 7.144 0.020 1 568 58 69 ASN C C 175.832 0.200 1 569 58 69 ASN CA C 59.167 0.200 1 570 58 69 ASN CB C 37.581 0.200 1 571 58 69 ASN N N 111.705 0.200 1 572 58 69 ASN ND2 N 116.999 0.200 1 573 59 70 LEU H H 9.332 0.020 1 574 59 70 LEU HA H 4.442 0.020 1 575 59 70 LEU HB2 H 1.559 0.020 2 576 59 70 LEU HB3 H 1.325 0.020 2 577 59 70 LEU HG H 1.896 0.020 1 578 59 70 LEU HD1 H 1.015 0.020 2 579 59 70 LEU HD2 H 0.718 0.020 2 580 59 70 LEU C C 173.824 0.200 1 581 59 70 LEU CA C 56.067 0.200 1 582 59 70 LEU CB C 44.402 0.200 1 583 59 70 LEU CG C 26.541 0.200 1 584 59 70 LEU CD1 C 23.609 0.200 2 585 59 70 LEU CD2 C 24.965 0.200 2 586 59 70 LEU N N 125.587 0.200 1 587 60 71 ASP H H 8.195 0.020 1 588 60 71 ASP HA H 4.582 0.020 1 589 60 71 ASP HB2 H 3.588 0.020 2 590 60 71 ASP HB3 H 2.941 0.020 2 591 60 71 ASP C C 175.009 0.200 1 592 60 71 ASP CA C 52.938 0.200 1 593 60 71 ASP CB C 40.742 0.200 1 594 60 71 ASP N N 124.965 0.200 1 595 61 72 GLY H H 9.649 0.020 1 596 61 72 GLY HA2 H 4.813 0.020 2 597 61 72 GLY HA3 H 3.846 0.020 2 598 61 72 GLY C C 176.737 0.200 1 599 61 72 GLY CA C 48.624 0.200 1 600 61 72 GLY N N 109.500 0.200 1 601 62 73 LEU H H 9.392 0.020 1 602 62 73 LEU HA H 4.201 0.020 1 603 62 73 LEU HB2 H 1.381 0.020 2 604 62 73 LEU HB3 H 1.980 0.020 2 605 62 73 LEU HG H 1.837 0.020 1 606 62 73 LEU HD1 H 0.881 0.020 2 607 62 73 LEU HD2 H 0.640 0.020 2 608 62 73 LEU C C 178.870 0.200 1 609 62 73 LEU CA C 58.821 0.200 1 610 62 73 LEU CB C 41.781 0.200 1 611 62 73 LEU CG C 27.127 0.200 1 612 62 73 LEU CD1 C 25.654 0.200 2 613 62 73 LEU CD2 C 23.137 0.200 2 614 62 73 LEU N N 123.050 0.200 1 615 63 74 GLY H H 8.557 0.020 1 616 63 74 GLY HA2 H 3.804 0.020 2 617 63 74 GLY HA3 H 3.864 0.020 2 618 63 74 GLY C C 177.175 0.200 1 619 63 74 GLY CA C 47.440 0.200 1 620 63 74 GLY N N 108.305 0.200 1 621 64 75 PHE H H 8.814 0.020 1 622 64 75 PHE HA H 4.622 0.020 1 623 64 75 PHE HB2 H 3.671 0.020 2 624 64 75 PHE HB3 H 3.411 0.020 2 625 64 75 PHE HD1 H 7.243 0.020 3 626 64 75 PHE HD2 H 7.243 0.020 3 627 64 75 PHE HE1 H 6.619 0.020 3 628 64 75 PHE HE2 H 6.619 0.020 3 629 64 75 PHE HZ H 6.419 0.020 1 630 64 75 PHE C C 176.176 0.200 1 631 64 75 PHE CA C 58.864 0.200 1 632 64 75 PHE CB C 38.013 0.200 1 633 64 75 PHE CD1 C 131.765 0.200 3 634 64 75 PHE CD2 C 131.765 0.200 3 635 64 75 PHE CE1 C 129.569 0.200 3 636 64 75 PHE CE2 C 129.569 0.200 3 637 64 75 PHE CZ C 127.607 0.200 1 638 64 75 PHE N N 126.170 0.200 1 639 65 76 ILE H H 8.903 0.020 1 640 65 76 ILE HA H 3.482 0.020 1 641 65 76 ILE HB H 2.145 0.020 1 642 65 76 ILE HG12 H 1.176 0.020 2 643 65 76 ILE HG13 H 1.648 0.020 2 644 65 76 ILE HG2 H 0.969 0.020 1 645 65 76 ILE HD1 H -0.007 0.020 1 646 65 76 ILE C C 178.131 0.200 1 647 65 76 ILE CA C 62.804 0.200 1 648 65 76 ILE CB C 35.311 0.200 1 649 65 76 ILE CG1 C 27.548 0.200 1 650 65 76 ILE CG2 C 18.945 0.200 1 651 65 76 ILE CD1 C 9.762 0.200 1 652 65 76 ILE N N 120.267 0.200 1 653 66 77 ARG H H 8.825 0.020 1 654 66 77 ARG HA H 4.005 0.020 1 655 66 77 ARG HB2 H 1.934 0.020 1 656 66 77 ARG HB3 H 1.934 0.020 1 657 66 77 ARG HG2 H 1.644 0.020 1 658 66 77 ARG HG3 H 1.644 0.020 1 659 66 77 ARG HD2 H 3.198 0.020 2 660 66 77 ARG HD3 H 3.160 0.020 2 661 66 77 ARG C C 179.199 0.200 1 662 66 77 ARG CA C 60.427 0.200 1 663 66 77 ARG CB C 30.313 0.200 1 664 66 77 ARG CG C 28.979 0.200 1 665 66 77 ARG CD C 43.530 0.200 1 666 66 77 ARG N N 119.599 0.200 1 667 67 78 ALA H H 7.780 0.020 1 668 67 78 ALA HA H 4.341 0.020 1 669 67 78 ALA HB H 1.721 0.020 1 670 67 78 ALA C C 181.250 0.200 1 671 67 78 ALA CA C 54.856 0.200 1 672 67 78 ALA CB C 18.705 0.200 1 673 67 78 ALA N N 120.097 0.200 1 674 68 79 PHE H H 9.204 0.020 1 675 68 79 PHE HA H 4.353 0.020 1 676 68 79 PHE HB2 H 3.016 0.020 2 677 68 79 PHE HB3 H 3.177 0.020 2 678 68 79 PHE HD1 H 6.920 0.020 3 679 68 79 PHE HD2 H 6.920 0.020 3 680 68 79 PHE HE1 H 6.977 0.020 3 681 68 79 PHE HE2 H 6.977 0.020 3 682 68 79 PHE HZ H 6.913 0.020 1 683 68 79 PHE C C 177.426 0.200 1 684 68 79 PHE CA C 59.954 0.200 1 685 68 79 PHE CB C 39.767 0.200 1 686 68 79 PHE CD1 C 130.865 0.200 3 687 68 79 PHE CD2 C 130.865 0.200 3 688 68 79 PHE CE1 C 131.430 0.200 3 689 68 79 PHE CE2 C 131.430 0.200 3 690 68 79 PHE CZ C 129.062 0.200 1 691 68 79 PHE N N 120.793 0.200 1 692 69 80 ARG H H 8.382 0.020 1 693 69 80 ARG HA H 4.251 0.020 1 694 69 80 ARG HB2 H 1.995 0.020 1 695 69 80 ARG HB3 H 1.995 0.020 1 696 69 80 ARG HG2 H 1.956 0.020 2 697 69 80 ARG HG3 H 1.729 0.020 2 698 69 80 ARG HD2 H 3.174 0.020 2 699 69 80 ARG HD3 H 3.256 0.020 2 700 69 80 ARG C C 176.693 0.200 1 701 69 80 ARG CA C 56.858 0.200 1 702 69 80 ARG CB C 29.033 0.200 1 703 69 80 ARG CG C 27.587 0.200 1 704 69 80 ARG CD C 42.559 0.200 1 705 69 80 ARG N N 115.386 0.200 1 706 70 81 GLU H H 7.204 0.020 1 707 70 81 GLU HA H 4.148 0.020 1 708 70 81 GLU HB2 H 1.958 0.020 2 709 70 81 GLU HB3 H 2.072 0.020 2 710 70 81 GLU HG2 H 2.274 0.020 2 711 70 81 GLU HG3 H 2.591 0.020 2 712 70 81 GLU C C 176.834 0.200 1 713 70 81 GLU CA C 57.053 0.200 1 714 70 81 GLU CB C 29.819 0.200 1 715 70 81 GLU CG C 36.151 0.200 1 716 70 81 GLU N N 116.186 0.200 1 717 71 82 HIS H H 8.132 0.020 1 718 71 82 HIS HA H 4.797 0.020 1 719 71 82 HIS HB2 H 3.582 0.020 2 720 71 82 HIS HB3 H 3.169 0.020 2 721 71 82 HIS HD2 H 6.814 0.020 1 722 71 82 HIS HE1 H 8.217 0.020 1 723 71 82 HIS C C 174.864 0.200 1 724 71 82 HIS CA C 53.756 0.200 1 725 71 82 HIS CB C 29.075 0.200 1 726 71 82 HIS CD2 C 118.188 0.200 1 727 71 82 HIS CE1 C 137.570 0.200 1 728 71 82 HIS N N 119.232 0.200 1 729 72 83 PRO HA H 4.310 0.020 1 730 72 83 PRO HB2 H 2.013 0.020 2 731 72 83 PRO HB3 H 2.372 0.020 2 732 72 83 PRO HG2 H 2.157 0.020 2 733 72 83 PRO HG3 H 2.127 0.020 2 734 72 83 PRO HD2 H 3.908 0.020 2 735 72 83 PRO HD3 H 4.045 0.020 2 736 72 83 PRO C C 178.413 0.200 1 737 72 83 PRO CA C 65.101 0.200 1 738 72 83 PRO CB C 31.486 0.200 1 739 72 83 PRO CG C 27.246 0.200 1 740 72 83 PRO CD C 51.122 0.200 1 741 73 84 GLU H H 10.031 0.020 1 742 73 84 GLU HA H 4.121 0.020 1 743 73 84 GLU HB2 H 2.189 0.020 2 744 73 84 GLU HB3 H 1.986 0.020 2 745 73 84 GLU HG2 H 2.433 0.020 2 746 73 84 GLU HG3 H 2.651 0.020 2 747 73 84 GLU C C 176.426 0.200 1 748 73 84 GLU CA C 59.589 0.200 1 749 73 84 GLU CB C 29.041 0.200 1 750 73 84 GLU CG C 37.282 0.200 1 751 73 84 GLU N N 119.733 0.200 1 752 74 85 SER H H 7.602 0.020 1 753 74 85 SER HA H 3.715 0.020 1 754 74 85 SER HB2 H 2.261 0.020 2 755 74 85 SER HB3 H 3.064 0.020 2 756 74 85 SER C C 176.033 0.200 1 757 74 85 SER CA C 59.231 0.200 1 758 74 85 SER CB C 63.747 0.200 1 759 74 85 SER N N 111.365 0.200 1 760 75 86 LYS H H 7.311 0.020 1 761 75 86 LYS HA H 3.991 0.020 1 762 75 86 LYS HB2 H 1.861 0.020 1 763 75 86 LYS HB3 H 1.861 0.020 1 764 75 86 LYS HG2 H 1.501 0.020 2 765 75 86 LYS HG3 H 1.384 0.020 2 766 75 86 LYS HE2 H 2.971 0.020 1 767 75 86 LYS HE3 H 2.971 0.020 1 768 75 86 LYS C C 177.971 0.200 1 769 75 86 LYS CA C 58.517 0.200 1 770 75 86 LYS CB C 31.770 0.200 1 771 75 86 LYS CG C 24.582 0.200 1 772 75 86 LYS N N 124.639 0.200 1 773 76 87 GLY H H 9.085 0.020 1 774 76 87 GLY HA2 H 3.822 0.020 2 775 76 87 GLY HA3 H 4.137 0.020 2 776 76 87 GLY C C 174.497 0.200 1 777 76 87 GLY CA C 45.556 0.200 1 778 76 87 GLY N N 113.542 0.200 1 779 77 88 LYS H H 7.430 0.020 1 780 77 88 LYS HA H 4.817 0.020 1 781 77 88 LYS HB2 H 1.956 0.020 2 782 77 88 LYS HB3 H 1.532 0.020 2 783 77 88 LYS HE2 H 3.262 0.020 2 784 77 88 LYS HE3 H 3.283 0.020 2 785 77 88 LYS C C 174.451 0.200 1 786 77 88 LYS CA C 52.971 0.200 1 787 77 88 LYS CB C 31.744 0.200 1 788 77 88 LYS CE C 42.495 0.200 1 789 77 88 LYS N N 119.851 0.200 1 790 78 89 PRO HA H 4.519 0.020 1 791 78 89 PRO HB2 H 1.702 0.020 2 792 78 89 PRO HB3 H 2.358 0.020 2 793 78 89 PRO HG2 H 2.101 0.020 2 794 78 89 PRO HG3 H 2.019 0.020 2 795 78 89 PRO HD2 H 4.345 0.020 1 796 78 89 PRO HD3 H 4.345 0.020 1 797 78 89 PRO C C 175.232 0.200 1 798 78 89 PRO CA C 63.278 0.200 1 799 78 89 PRO CB C 33.254 0.200 1 800 78 89 PRO CG C 27.530 0.200 1 801 78 89 PRO CD C 51.146 0.200 1 802 79 90 ILE H H 8.042 0.020 1 803 79 90 ILE HA H 4.927 0.020 1 804 79 90 ILE HB H 1.589 0.020 1 805 79 90 ILE HG12 H 1.791 0.020 2 806 79 90 ILE HG13 H 0.832 0.020 2 807 79 90 ILE HG2 H 0.609 0.020 1 808 79 90 ILE HD1 H 0.948 0.020 1 809 79 90 ILE C C 174.717 0.200 1 810 79 90 ILE CA C 59.675 0.200 1 811 79 90 ILE CB C 42.171 0.200 1 812 79 90 ILE CG1 C 27.213 0.200 1 813 79 90 ILE CG2 C 18.013 0.200 1 814 79 90 ILE CD1 C 15.031 0.200 1 815 79 90 ILE N N 122.321 0.200 1 816 80 91 ILE H H 9.088 0.020 1 817 80 91 ILE HA H 4.511 0.020 1 818 80 91 ILE HB H 1.595 0.020 1 819 80 91 ILE HG12 H 1.184 0.020 2 820 80 91 ILE HG13 H 0.980 0.020 2 821 80 91 ILE HG2 H 0.603 0.020 1 822 80 91 ILE HD1 H 0.597 0.020 1 823 80 91 ILE C C 174.379 0.200 1 824 80 91 ILE CA C 58.587 0.200 1 825 80 91 ILE CB C 40.895 0.200 1 826 80 91 ILE CG1 C 27.098 0.200 1 827 80 91 ILE CG2 C 17.354 0.200 1 828 80 91 ILE CD1 C 12.661 0.200 1 829 80 91 ILE N N 127.987 0.200 1 830 81 92 PHE H H 8.167 0.020 1 831 81 92 PHE HA H 5.221 0.020 1 832 81 92 PHE HB2 H 1.391 0.020 2 833 81 92 PHE HB3 H 2.596 0.020 2 834 81 92 PHE HD1 H 6.708 0.020 3 835 81 92 PHE HD2 H 6.708 0.020 3 836 81 92 PHE HE1 H 7.104 0.020 3 837 81 92 PHE HE2 H 7.104 0.020 3 838 81 92 PHE HZ H 6.799 0.020 1 839 81 92 PHE C C 174.539 0.200 1 840 81 92 PHE CA C 56.134 0.200 1 841 81 92 PHE CB C 43.133 0.200 1 842 81 92 PHE CD1 C 131.503 0.200 3 843 81 92 PHE CD2 C 131.503 0.200 3 844 81 92 PHE CE1 C 130.105 0.200 3 845 81 92 PHE CE2 C 130.105 0.200 3 846 81 92 PHE CZ C 128.714 0.200 1 847 81 92 PHE N N 126.516 0.200 1 848 82 93 LEU H H 8.346 0.020 1 849 82 93 LEU HA H 5.039 0.020 1 850 82 93 LEU HB2 H 1.339 0.020 2 851 82 93 LEU HB3 H 0.914 0.020 2 852 82 93 LEU HG H 1.054 0.020 1 853 82 93 LEU HD1 H 0.285 0.020 2 854 82 93 LEU HD2 H 0.516 0.020 2 855 82 93 LEU C C 175.097 0.200 1 856 82 93 LEU CA C 53.023 0.200 1 857 82 93 LEU CB C 43.959 0.200 1 858 82 93 LEU CG C 27.080 0.200 1 859 82 93 LEU CD1 C 24.681 0.200 2 860 82 93 LEU CD2 C 24.014 0.200 2 861 82 93 LEU N N 123.551 0.200 1 862 83 94 SER H H 8.098 0.020 1 863 83 94 SER HA H 5.441 0.020 1 864 83 94 SER HB2 H 3.637 0.020 2 865 83 94 SER HB3 H 3.676 0.020 2 866 83 94 SER C C 174.902 0.200 1 867 83 94 SER CA C 55.928 0.200 1 868 83 94 SER CB C 65.721 0.200 1 869 83 94 SER N N 113.819 0.200 1 870 84 95 THR H H 8.748 0.020 1 871 84 95 THR HA H 4.368 0.020 1 872 84 95 THR HB H 4.452 0.020 1 873 84 95 THR HG2 H 1.451 0.020 1 874 84 95 THR C C 175.322 0.200 1 875 84 95 THR CA C 64.490 0.200 1 876 84 95 THR CB C 69.423 0.200 1 877 84 95 THR CG2 C 22.729 0.200 1 878 84 95 THR N N 117.950 0.200 1 879 85 96 ASP H H 9.072 0.020 1 880 85 96 ASP HA H 4.789 0.020 1 881 85 96 ASP HB2 H 2.774 0.020 2 882 85 96 ASP HB3 H 2.896 0.020 2 883 85 96 ASP C C 175.302 0.200 1 884 85 96 ASP CA C 54.615 0.200 1 885 85 96 ASP CB C 42.305 0.200 1 886 85 96 ASP N N 124.289 0.200 1 887 86 97 SER H H 8.502 0.020 1 888 86 97 SER HA H 4.351 0.020 1 889 86 97 SER HB2 H 3.824 0.020 2 890 86 97 SER HB3 H 4.112 0.020 2 891 86 97 SER C C 173.798 0.200 1 892 86 97 SER CA C 56.975 0.200 1 893 86 97 SER CB C 64.869 0.200 1 894 86 97 SER N N 112.276 0.200 1 895 87 98 ALA H H 7.695 0.020 1 896 87 98 ALA HA H 4.104 0.020 1 897 87 98 ALA HB H 1.432 0.020 1 898 87 98 ALA C C 178.344 0.200 1 899 87 98 ALA CA C 53.079 0.200 1 900 87 98 ALA CB C 19.027 0.200 1 901 87 98 ALA N N 125.097 0.200 1 902 88 99 ASP HA H 4.093 0.020 1 903 88 99 ASP HB2 H 2.580 0.020 1 904 88 99 ASP HB3 H 2.580 0.020 1 905 88 99 ASP CA C 57.827 0.200 1 906 88 99 ASP CB C 40.493 0.200 1 907 89 100 THR HA H 3.945 0.020 1 908 89 100 THR HB H 4.075 0.020 1 909 89 100 THR HG2 H 1.190 0.020 1 910 89 100 THR C C 176.651 0.200 1 911 89 100 THR CA C 64.601 0.200 1 912 89 100 THR CB C 67.995 0.200 1 913 89 100 THR CG2 C 21.682 0.200 1 914 90 101 LEU H H 6.603 0.020 1 915 90 101 LEU HA H 3.905 0.020 1 916 90 101 LEU HB2 H 1.315 0.020 2 917 90 101 LEU HB3 H 1.213 0.020 2 918 90 101 LEU HG H 1.492 0.020 1 919 90 101 LEU HD1 H 1.011 0.020 2 920 90 101 LEU HD2 H 0.891 0.020 2 921 90 101 LEU C C 177.488 0.200 1 922 90 101 LEU CA C 57.020 0.200 1 923 90 101 LEU CB C 41.355 0.200 1 924 90 101 LEU CG C 26.642 0.200 1 925 90 101 LEU CD1 C 25.514 0.200 2 926 90 101 LEU CD2 C 23.628 0.200 2 927 90 101 LEU N N 122.606 0.200 1 928 91 102 LYS H H 6.956 0.020 1 929 91 102 LYS HA H 3.090 0.020 1 930 91 102 LYS HB2 H 1.399 0.020 1 931 91 102 LYS HB3 H 1.399 0.020 1 932 91 102 LYS HG2 H -0.024 0.020 2 933 91 102 LYS HG3 H 0.386 0.020 2 934 91 102 LYS HD2 H 1.288 0.020 2 935 91 102 LYS HD3 H 1.289 0.020 2 936 91 102 LYS HE2 H 2.572 0.020 1 937 91 102 LYS HE3 H 2.572 0.020 1 938 91 102 LYS C C 179.763 0.200 1 939 91 102 LYS CA C 59.604 0.200 1 940 91 102 LYS CB C 31.876 0.200 1 941 91 102 LYS CG C 23.715 0.200 1 942 91 102 LYS CD C 29.923 0.200 1 943 91 102 LYS CE C 41.455 0.200 1 944 91 102 LYS N N 117.324 0.200 1 945 92 103 GLN H H 7.949 0.020 1 946 92 103 GLN HA H 3.913 0.020 1 947 92 103 GLN HB2 H 2.064 0.020 1 948 92 103 GLN HB3 H 2.064 0.020 1 949 92 103 GLN HG2 H 2.328 0.020 1 950 92 103 GLN HG3 H 2.328 0.020 1 951 92 103 GLN HE21 H 7.725 0.020 1 952 92 103 GLN HE22 H 6.747 0.020 1 953 92 103 GLN C C 178.365 0.200 1 954 92 103 GLN CA C 58.624 0.200 1 955 92 103 GLN CB C 27.436 0.200 1 956 92 103 GLN CG C 32.826 0.200 1 957 92 103 GLN N N 118.451 0.200 1 958 92 103 GLN NE2 N 112.468 0.200 1 959 93 104 GLN H H 7.718 0.020 1 960 93 104 GLN HA H 3.945 0.020 1 961 93 104 GLN HB2 H 1.999 0.020 2 962 93 104 GLN HB3 H 2.126 0.020 2 963 93 104 GLN HG2 H 2.257 0.020 2 964 93 104 GLN HG3 H 2.613 0.020 2 965 93 104 GLN HE21 H 6.944 0.020 1 966 93 104 GLN HE22 H 6.818 0.020 1 967 93 104 GLN C C 179.313 0.200 1 968 93 104 GLN CA C 59.151 0.200 1 969 93 104 GLN CB C 29.514 0.200 1 970 93 104 GLN CG C 35.035 0.200 1 971 93 104 GLN N N 119.269 0.200 1 972 93 104 GLN NE2 N 110.771 0.200 1 973 94 105 ALA H H 8.420 0.020 1 974 94 105 ALA HA H 3.691 0.020 1 975 94 105 ALA HB H 1.134 0.020 1 976 94 105 ALA C C 179.120 0.200 1 977 94 105 ALA CA C 55.144 0.200 1 978 94 105 ALA CB C 17.205 0.200 1 979 94 105 ALA N N 122.749 0.200 1 980 95 106 ARG H H 7.951 0.020 1 981 95 106 ARG HA H 4.214 0.020 1 982 95 106 ARG HB2 H 1.947 0.020 1 983 95 106 ARG HB3 H 1.947 0.020 1 984 95 106 ARG HG2 H 1.589 0.020 2 985 95 106 ARG HG3 H 1.760 0.020 2 986 95 106 ARG HD2 H 3.210 0.020 1 987 95 106 ARG HD3 H 3.210 0.020 1 988 95 106 ARG C C 181.022 0.200 1 989 95 106 ARG CA C 59.416 0.200 1 990 95 106 ARG CB C 29.553 0.200 1 991 95 106 ARG CG C 26.890 0.200 1 992 95 106 ARG CD C 43.372 0.200 1 993 95 106 ARG N N 119.893 0.200 1 994 96 107 GLU H H 8.333 0.020 1 995 96 107 GLU HA H 4.024 0.020 1 996 96 107 GLU HB2 H 2.087 0.020 1 997 96 107 GLU HB3 H 2.087 0.020 1 998 96 107 GLU C C 177.667 0.200 1 999 96 107 GLU CA C 59.025 0.200 1 1000 96 107 GLU CB C 29.133 0.200 1 1001 96 107 GLU N N 121.121 0.200 1 1002 97 108 ALA H H 7.622 0.020 1 1003 97 108 ALA HA H 4.371 0.020 1 1004 97 108 ALA HB H 1.481 0.020 1 1005 97 108 ALA C C 175.842 0.200 1 1006 97 108 ALA CA C 52.211 0.200 1 1007 97 108 ALA CB C 18.486 0.200 1 1008 97 108 ALA N N 119.764 0.200 1 1009 98 109 GLY H H 7.512 0.020 1 1010 98 109 GLY HA2 H 4.330 0.020 2 1011 98 109 GLY HA3 H 3.701 0.020 2 1012 98 109 GLY C C 175.075 0.200 1 1013 98 109 GLY CA C 44.597 0.200 1 1014 98 109 GLY N N 101.734 0.200 1 1015 99 110 ALA H H 8.495 0.020 1 1016 99 110 ALA HA H 4.499 0.020 1 1017 99 110 ALA HB H 1.504 0.020 1 1018 99 110 ALA C C 177.767 0.200 1 1019 99 110 ALA CA C 52.803 0.200 1 1020 99 110 ALA CB C 19.431 0.200 1 1021 99 110 ALA N N 122.457 0.200 1 1022 100 111 MET H H 9.409 0.020 1 1023 100 111 MET HA H 4.638 0.020 1 1024 100 111 MET HB2 H 2.256 0.020 2 1025 100 111 MET HB3 H 1.931 0.020 2 1026 100 111 MET HG2 H 2.741 0.020 2 1027 100 111 MET HG3 H 2.851 0.020 2 1028 100 111 MET C C 176.055 0.200 1 1029 100 111 MET CA C 55.627 0.200 1 1030 100 111 MET CB C 33.779 0.200 1 1031 100 111 MET CG C 32.362 0.200 1 1032 100 111 MET N N 120.332 0.200 1 1033 101 112 GLY H H 7.459 0.020 1 1034 101 112 GLY HA2 H 3.853 0.020 2 1035 101 112 GLY HA3 H 4.237 0.020 2 1036 101 112 GLY C C 170.291 0.200 1 1037 101 112 GLY CA C 45.429 0.200 1 1038 101 112 GLY N N 105.116 0.200 1 1039 102 113 TRP H H 8.582 0.020 1 1040 102 113 TRP HA H 4.980 0.020 1 1041 102 113 TRP HB2 H 3.089 0.020 1 1042 102 113 TRP HB3 H 3.089 0.020 1 1043 102 113 TRP HD1 H 6.692 0.020 1 1044 102 113 TRP HE1 H 10.057 0.020 1 1045 102 113 TRP HE3 H 6.859 0.020 1 1046 102 113 TRP HZ2 H 7.275 0.020 1 1047 102 113 TRP HZ3 H 5.935 0.020 1 1048 102 113 TRP HH2 H 6.684 0.020 1 1049 102 113 TRP C C 174.442 0.200 1 1050 102 113 TRP CA C 57.171 0.200 1 1051 102 113 TRP CB C 29.940 0.200 1 1052 102 113 TRP CD1 C 125.805 0.200 1 1053 102 113 TRP CE3 C 119.759 0.200 1 1054 102 113 TRP CZ2 C 113.786 0.200 1 1055 102 113 TRP CZ3 C 121.894 0.200 1 1056 102 113 TRP CH2 C 123.399 0.200 1 1057 102 113 TRP N N 123.185 0.200 1 1058 102 113 TRP NE1 N 127.996 0.200 1 1059 103 114 MET H H 9.265 0.020 1 1060 103 114 MET HA H 4.619 0.020 1 1061 103 114 MET HB2 H 1.875 0.020 2 1062 103 114 MET HB3 H 1.854 0.020 2 1063 103 114 MET HG2 H 2.253 0.020 2 1064 103 114 MET HG3 H 2.332 0.020 2 1065 103 114 MET C C 173.253 0.200 1 1066 103 114 MET CA C 54.781 0.200 1 1067 103 114 MET CB C 36.006 0.200 1 1068 103 114 MET CG C 31.542 0.200 1 1069 103 114 MET N N 130.240 0.200 1 1070 104 115 VAL H H 8.234 0.020 1 1071 104 115 VAL HA H 5.126 0.020 1 1072 104 115 VAL HB H 2.056 0.020 1 1073 104 115 VAL HG1 H 1.139 0.020 2 1074 104 115 VAL HG2 H 1.150 0.020 2 1075 104 115 VAL C C 176.578 0.200 1 1076 104 115 VAL CA C 60.241 0.200 1 1077 104 115 VAL CB C 32.956 0.200 1 1078 104 115 VAL CG1 C 21.909 0.200 2 1079 104 115 VAL CG2 C 21.028 0.200 2 1080 104 115 VAL N N 122.278 0.200 1 1081 105 116 LYS H H 7.940 0.020 1 1082 105 116 LYS HA H 4.098 0.020 1 1083 105 116 LYS HB2 H 1.336 0.020 2 1084 105 116 LYS HB3 H 2.015 0.020 2 1085 105 116 LYS HE2 H 2.795 0.020 2 1086 105 116 LYS HE3 H 2.805 0.020 2 1087 105 116 LYS C C 174.631 0.200 1 1088 105 116 LYS CA C 55.070 0.200 1 1089 105 116 LYS CB C 34.341 0.200 1 1090 105 116 LYS CE C 41.996 0.200 1 1091 105 116 LYS N N 125.462 0.200 1 1092 106 117 PRO HA H 4.560 0.020 1 1093 106 117 PRO HB2 H 2.003 0.020 2 1094 106 117 PRO HB3 H 2.295 0.020 2 1095 106 117 PRO HG2 H 1.909 0.020 1 1096 106 117 PRO HG3 H 1.909 0.020 1 1097 106 117 PRO HD2 H 3.668 0.020 2 1098 106 117 PRO HD3 H 3.479 0.020 2 1099 106 117 PRO C C 174.520 0.200 1 1100 106 117 PRO CA C 62.088 0.200 1 1101 106 117 PRO CB C 34.722 0.200 1 1102 106 117 PRO CG C 24.360 0.200 1 1103 106 117 PRO CD C 50.501 0.200 1 1104 107 118 PHE H H 7.634 0.020 1 1105 107 118 PHE HA H 5.444 0.020 1 1106 107 118 PHE HB2 H 2.932 0.020 2 1107 107 118 PHE HB3 H 3.153 0.020 2 1108 107 118 PHE HD1 H 7.031 0.020 3 1109 107 118 PHE HD2 H 7.031 0.020 3 1110 107 118 PHE HE1 H 7.029 0.020 3 1111 107 118 PHE HE2 H 7.029 0.020 3 1112 107 118 PHE HZ H 6.938 0.020 1 1113 107 118 PHE C C 174.531 0.200 1 1114 107 118 PHE CA C 54.496 0.200 1 1115 107 118 PHE CB C 42.029 0.200 1 1116 107 118 PHE CD1 C 132.690 0.200 3 1117 107 118 PHE CD2 C 132.690 0.200 3 1118 107 118 PHE CE1 C 130.711 0.200 3 1119 107 118 PHE CE2 C 130.711 0.200 3 1120 107 118 PHE CZ C 129.353 0.200 1 1121 107 118 PHE N N 116.276 0.200 1 1122 108 119 THR H H 8.354 0.020 1 1123 108 119 THR HA H 4.665 0.020 1 1124 108 119 THR HB H 4.537 0.020 1 1125 108 119 THR HG2 H 1.205 0.020 1 1126 108 119 THR C C 175.260 0.200 1 1127 108 119 THR CA C 59.091 0.200 1 1128 108 119 THR CB C 70.983 0.200 1 1129 108 119 THR CG2 C 21.502 0.200 1 1130 108 119 THR N N 110.519 0.200 1 1131 109 120 GLN H H 9.388 0.020 1 1132 109 120 GLN HA H 4.195 0.020 1 1133 109 120 GLN HB2 H 2.220 0.020 2 1134 109 120 GLN HB3 H 2.312 0.020 2 1135 109 120 GLN HG2 H 2.559 0.020 1 1136 109 120 GLN HG3 H 2.559 0.020 1 1137 109 120 GLN HE21 H 7.615 0.020 1 1138 109 120 GLN HE22 H 7.076 0.020 1 1139 109 120 GLN C C 174.938 0.200 1 1140 109 120 GLN CA C 61.841 0.200 1 1141 109 120 GLN CB C 26.144 0.200 1 1142 109 120 GLN CG C 34.640 0.200 1 1143 109 120 GLN N N 121.154 0.200 1 1144 109 120 GLN NE2 N 112.864 0.200 1 1145 110 121 PRO HA H 4.284 0.020 1 1146 110 121 PRO HB2 H 1.824 0.020 2 1147 110 121 PRO HB3 H 2.368 0.020 2 1148 110 121 PRO HG2 H 2.135 0.020 2 1149 110 121 PRO HG3 H 2.019 0.020 2 1150 110 121 PRO HD2 H 3.905 0.020 2 1151 110 121 PRO HD3 H 3.872 0.020 2 1152 110 121 PRO C C 180.044 0.200 1 1153 110 121 PRO CA C 65.821 0.200 1 1154 110 121 PRO CB C 30.933 0.200 1 1155 110 121 PRO CG C 28.075 0.200 1 1156 110 121 PRO CD C 49.908 0.200 1 1157 111 122 GLN H H 7.252 0.020 1 1158 111 122 GLN HA H 4.118 0.020 1 1159 111 122 GLN HB2 H 2.144 0.020 2 1160 111 122 GLN HB3 H 2.385 0.020 2 1161 111 122 GLN HG2 H 2.349 0.020 2 1162 111 122 GLN HG3 H 2.519 0.020 2 1163 111 122 GLN HE21 H 7.481 0.020 1 1164 111 122 GLN HE22 H 7.118 0.020 1 1165 111 122 GLN C C 178.641 0.200 1 1166 111 122 GLN CA C 58.651 0.200 1 1167 111 122 GLN CB C 28.845 0.200 1 1168 111 122 GLN CG C 33.824 0.200 1 1169 111 122 GLN N N 116.823 0.200 1 1170 111 122 GLN NE2 N 111.061 0.200 1 1171 112 123 LEU H H 7.961 0.020 1 1172 112 123 LEU HA H 3.940 0.020 1 1173 112 123 LEU HB2 H 1.393 0.020 2 1174 112 123 LEU HB3 H 1.971 0.020 2 1175 112 123 LEU HG H 1.355 0.020 1 1176 112 123 LEU HD1 H 0.701 0.020 2 1177 112 123 LEU HD2 H 0.547 0.020 2 1178 112 123 LEU C C 177.789 0.200 1 1179 112 123 LEU CA C 57.578 0.200 1 1180 112 123 LEU CB C 41.683 0.200 1 1181 112 123 LEU CG C 27.116 0.200 1 1182 112 123 LEU CD1 C 26.692 0.200 2 1183 112 123 LEU CD2 C 22.655 0.200 2 1184 112 123 LEU N N 120.011 0.200 1 1185 113 124 LEU H H 8.282 0.020 1 1186 113 124 LEU HA H 3.850 0.020 1 1187 113 124 LEU HB2 H 1.537 0.020 2 1188 113 124 LEU HB3 H 1.697 0.020 2 1189 113 124 LEU HG H 1.644 0.020 1 1190 113 124 LEU HD1 H 0.916 0.020 2 1191 113 124 LEU HD2 H 0.855 0.020 2 1192 113 124 LEU C C 178.822 0.200 1 1193 113 124 LEU CA C 57.553 0.200 1 1194 113 124 LEU CB C 41.246 0.200 1 1195 113 124 LEU CG C 26.713 0.200 1 1196 113 124 LEU CD1 C 24.811 0.200 2 1197 113 124 LEU CD2 C 23.349 0.200 2 1198 113 124 LEU N N 116.822 0.200 1 1199 114 125 ALA H H 7.879 0.020 1 1200 114 125 ALA HA H 4.114 0.020 1 1201 114 125 ALA HB H 1.507 0.020 1 1202 114 125 ALA C C 180.887 0.200 1 1203 114 125 ALA CA C 55.051 0.200 1 1204 114 125 ALA CB C 18.000 0.200 1 1205 114 125 ALA N N 119.582 0.200 1 1206 115 126 VAL H H 7.572 0.020 1 1207 115 126 VAL HA H 3.803 0.020 1 1208 115 126 VAL HB H 2.132 0.020 1 1209 115 126 VAL HG1 H 1.102 0.020 2 1210 115 126 VAL HG2 H 0.926 0.020 2 1211 115 126 VAL C C 177.474 0.200 1 1212 115 126 VAL CA C 66.052 0.200 1 1213 115 126 VAL CB C 31.798 0.200 1 1214 115 126 VAL CG1 C 22.830 0.200 2 1215 115 126 VAL CG2 C 20.703 0.200 2 1216 115 126 VAL N N 119.020 0.200 1 1217 116 127 ILE H H 7.835 0.020 1 1218 116 127 ILE HA H 3.740 0.020 1 1219 116 127 ILE HB H 1.752 0.020 1 1220 116 127 ILE HG12 H 1.276 0.020 2 1221 116 127 ILE HG13 H 1.061 0.020 2 1222 116 127 ILE HG2 H 0.560 0.020 1 1223 116 127 ILE HD1 H 0.356 0.020 1 1224 116 127 ILE C C 177.393 0.200 1 1225 116 127 ILE CA C 61.701 0.200 1 1226 116 127 ILE CB C 35.987 0.200 1 1227 116 127 ILE CG1 C 27.533 0.200 1 1228 116 127 ILE CG2 C 17.048 0.200 1 1229 116 127 ILE CD1 C 9.876 0.200 1 1230 116 127 ILE N N 119.856 0.200 1 1231 117 128 LYS H H 8.253 0.020 1 1232 117 128 LYS HA H 4.033 0.020 1 1233 117 128 LYS HB2 H 1.868 0.020 2 1234 117 128 LYS HB3 H 1.981 0.020 2 1235 117 128 LYS C C 178.963 0.200 1 1236 117 128 LYS CA C 58.943 0.200 1 1237 117 128 LYS CB C 31.983 0.200 1 1238 117 128 LYS N N 120.130 0.200 1 1239 118 129 LYS H H 7.525 0.020 1 1240 118 129 LYS HA H 4.107 0.020 1 1241 118 129 LYS HB2 H 2.020 0.020 2 1242 118 129 LYS HB3 H 2.083 0.020 2 1243 118 129 LYS HG2 H 1.531 0.020 2 1244 118 129 LYS HG3 H 1.436 0.020 2 1245 118 129 LYS HD2 H 1.728 0.020 1 1246 118 129 LYS HD3 H 1.728 0.020 1 1247 118 129 LYS HE2 H 3.005 0.020 1 1248 118 129 LYS HE3 H 3.005 0.020 1 1249 118 129 LYS C C 178.667 0.200 1 1250 118 129 LYS CA C 58.912 0.200 1 1251 118 129 LYS CB C 32.541 0.200 1 1252 118 129 LYS CG C 24.890 0.200 1 1253 118 129 LYS CD C 29.018 0.200 1 1254 118 129 LYS CE C 42.064 0.200 1 1255 118 129 LYS N N 117.687 0.200 1 1256 119 130 VAL H H 7.844 0.020 1 1257 119 130 VAL HA H 4.263 0.020 1 1258 119 130 VAL HB H 2.249 0.020 1 1259 119 130 VAL HG1 H 0.974 0.020 2 1260 119 130 VAL HG2 H 0.982 0.020 2 1261 119 130 VAL C C 176.409 0.200 1 1262 119 130 VAL CA C 63.353 0.200 1 1263 119 130 VAL CB C 31.914 0.200 1 1264 119 130 VAL CG1 C 21.638 0.200 2 1265 119 130 VAL CG2 C 19.512 0.200 2 1266 119 130 VAL N N 111.048 0.200 1 1267 120 131 LEU H H 8.137 0.020 1 1268 120 131 LEU HA H 4.575 0.020 1 1269 120 131 LEU HB2 H 1.725 0.020 2 1270 120 131 LEU HB3 H 1.691 0.020 2 1271 120 131 LEU HG H 1.582 0.020 1 1272 120 131 LEU HD1 H 0.753 0.020 2 1273 120 131 LEU HD2 H 0.653 0.020 2 1274 120 131 LEU C C 176.876 0.200 1 1275 120 131 LEU CA C 55.133 0.200 1 1276 120 131 LEU CB C 43.135 0.200 1 1277 120 131 LEU CG C 27.054 0.200 1 1278 120 131 LEU CD1 C 24.167 0.200 2 1279 120 131 LEU CD2 C 25.600 0.200 2 1280 120 131 LEU N N 120.121 0.200 1 1281 121 132 GLY H H 7.708 0.020 1 1282 121 132 GLY HA2 H 3.769 0.020 2 1283 121 132 GLY HA3 H 3.951 0.020 2 1284 121 132 GLY C C 179.142 0.200 1 1285 121 132 GLY CA C 46.337 0.200 1 1286 121 132 GLY N N 114.812 0.200 1 stop_ save_