data_26777 ####################### # 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 4.5 with BeF3- ; _BMRB_accession_number 26777 _BMRB_flat_file_name bmr26777.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" 692 "13C chemical shifts" 538 "15N chemical shifts" 125 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-' 26776 'response regulator CheY3 at pH 7.25 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_pH4.5 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CheY3 $CheY3_BeF3_pH4-5 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_pH4-5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CheY3_BeF3_pH4.5 _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_pH4-5 '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_pH4-5 '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_pH4-5 2 mM '[U-99% 15N]' $entity_MG 2 mM 'natural abundance' $entity_BEF 4.5 mM 'natural abundance' 'Sodium Acetate' 20 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_pH4-5 2 mM '[U-99% 13C; U-99% 15N]' $entity_MG 2 mM 'natural abundance' $entity_BEF 4.5 mM 'natural abundance' 'Sodium Acetate' 20 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 using GE OMEGA software' save_ save_Omega_600 _Saveframe_category NMR_spectrometer _Manufacturer Home-built _Model OMEGA _Field_strength 600 _Details 'home-built console and room temperature probe using 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_3D_1H-15N_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1_15N save_ save_3D_(H)C(CCO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)C(CCO)NH' _Sample_label $sample_2_15N_13C save_ save_2D_1H-13C_HSQC_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2_15N_13C save_ save_3D_H(CCO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _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 4.5 . 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' '3D 1H-15N TOCSY' '3D (H)C(CCO)NH' '2D 1H-13C HSQC aliphatic' '3D H(CCO)NH' 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 -9 2 ARG HA H 4.425 0.020 1 2 -9 2 ARG HB2 H 1.863 0.020 1 3 -9 2 ARG C C 176.439 0.200 1 4 -9 2 ARG CA C 56.629 0.200 1 5 -9 2 ARG CB C 30.832 0.200 1 6 -8 3 GLY H H 8.618 0.020 1 7 -8 3 GLY HA2 H 3.986 0.020 1 8 -8 3 GLY HA3 H 3.986 0.020 1 9 -8 3 GLY C C 173.921 0.200 1 10 -8 3 GLY CA C 45.219 0.200 1 11 -8 3 GLY N N 110.970 0.200 1 12 -7 4 SER H H 8.224 0.020 1 13 -7 4 SER HA H 4.385 0.020 1 14 -7 4 SER HB3 H 3.761 0.020 1 15 -7 4 SER C C 174.488 0.200 1 16 -7 4 SER CA C 58.184 0.200 1 17 -7 4 SER CB C 63.997 0.200 1 18 -7 4 SER N N 115.038 0.200 1 19 -6 5 HIS CA C 55.309 0.200 1 20 -6 5 HIS CB C 29.067 0.200 1 21 -1 10 HIS HA H 4.691 0.020 1 22 -1 10 HIS HB2 H 3.214 0.020 1 23 -1 10 HIS C C 174.748 0.200 1 24 -1 10 HIS CA C 55.613 0.200 1 25 -1 10 HIS CB C 29.420 0.200 1 26 0 11 GLY H H 8.551 0.020 1 27 0 11 GLY HA2 H 4.001 0.020 2 28 0 11 GLY HA3 H 4.007 0.020 2 29 0 11 GLY C C 173.997 0.200 1 30 0 11 GLY CA C 45.173 0.200 1 31 0 11 GLY N N 111.184 0.200 1 32 1 12 SER H H 8.379 0.020 1 33 1 12 SER HA H 4.497 0.020 1 34 1 12 SER HB2 H 3.875 0.020 2 35 1 12 SER HB3 H 3.865 0.020 2 36 1 12 SER C C 174.590 0.200 1 37 1 12 SER CA C 58.456 0.200 1 38 1 12 SER CB C 64.140 0.200 1 39 1 12 SER N N 115.775 0.200 1 40 2 13 SER H H 8.381 0.020 1 41 2 13 SER HA H 4.529 0.020 1 42 2 13 SER HB2 H 3.823 0.020 2 43 2 13 SER HB3 H 3.825 0.020 2 44 2 13 SER C C 174.311 0.200 1 45 2 13 SER CA C 58.404 0.200 1 46 2 13 SER CB C 64.191 0.200 1 47 2 13 SER N N 117.736 0.200 1 48 3 14 ARG H H 8.601 0.020 1 49 3 14 ARG HA H 4.650 0.020 1 50 3 14 ARG HB2 H 1.891 0.020 2 51 3 14 ARG HB3 H 1.741 0.020 2 52 3 14 ARG HG2 H 1.737 0.020 1 53 3 14 ARG HG3 H 1.737 0.020 1 54 3 14 ARG HD2 H 3.065 0.020 2 55 3 14 ARG HD3 H 3.203 0.020 2 56 3 14 ARG C C 175.418 0.200 1 57 3 14 ARG CA C 55.378 0.200 1 58 3 14 ARG CB C 32.316 0.200 1 59 3 14 ARG CG C 27.457 0.200 1 60 3 14 ARG CD C 43.473 0.200 1 61 3 14 ARG N N 123.449 0.200 1 62 4 15 THR H H 9.914 0.020 1 63 4 15 THR HA H 5.220 0.020 1 64 4 15 THR HB H 4.061 0.020 1 65 4 15 THR HG2 H 1.023 0.020 1 66 4 15 THR C C 174.136 0.200 1 67 4 15 THR CA C 62.169 0.200 1 68 4 15 THR CB C 70.525 0.200 1 69 4 15 THR CG2 C 21.973 0.200 1 70 4 15 THR N N 119.343 0.200 1 71 5 16 VAL H H 9.393 0.020 1 72 5 16 VAL HA H 4.559 0.020 1 73 5 16 VAL HB H 1.695 0.020 1 74 5 16 VAL HG1 H 0.495 0.020 2 75 5 16 VAL HG2 H 0.489 0.020 2 76 5 16 VAL C C 173.444 0.200 1 77 5 16 VAL CA C 60.133 0.200 1 78 5 16 VAL CB C 34.711 0.200 1 79 5 16 VAL CG1 C 20.887 0.200 2 80 5 16 VAL CG2 C 21.023 0.200 2 81 5 16 VAL N N 128.933 0.200 1 82 6 17 LEU H H 8.258 0.020 1 83 6 17 LEU HA H 5.038 0.020 1 84 6 17 LEU HB2 H 1.115 0.020 2 85 6 17 LEU HB3 H 1.788 0.020 2 86 6 17 LEU HG H 1.297 0.020 1 87 6 17 LEU HD1 H 0.709 0.020 2 88 6 17 LEU HD2 H 0.542 0.020 2 89 6 17 LEU C C 172.571 0.200 1 90 6 17 LEU CA C 52.989 0.200 1 91 6 17 LEU CB C 44.505 0.200 1 92 6 17 LEU CG C 27.392 0.200 1 93 6 17 LEU CD1 C 27.372 0.200 2 94 6 17 LEU CD2 C 23.639 0.200 2 95 6 17 LEU N N 128.805 0.200 1 96 7 18 ALA H H 9.030 0.020 1 97 7 18 ALA HA H 5.260 0.020 1 98 7 18 ALA HB H 1.048 0.020 1 99 7 18 ALA C C 175.149 0.200 1 100 7 18 ALA CA C 50.193 0.200 1 101 7 18 ALA CB C 20.444 0.200 1 102 7 18 ALA N N 131.770 0.200 1 103 8 19 VAL H H 8.565 0.020 1 104 8 19 VAL HA H 4.590 0.020 1 105 8 19 VAL HB H 2.326 0.020 1 106 8 19 VAL HG1 H 0.623 0.020 2 107 8 19 VAL HG2 H 0.359 0.020 2 108 8 19 VAL C C 174.685 0.200 1 109 8 19 VAL CA C 60.183 0.200 1 110 8 19 VAL CB C 32.719 0.200 1 111 8 19 VAL CG1 C 21.150 0.200 2 112 8 19 VAL CG2 C 22.231 0.200 2 113 8 19 VAL N N 123.096 0.200 1 114 9 20 ASP H H 7.778 0.020 1 115 9 20 ASP HA H 4.564 0.020 1 116 9 20 ASP HB2 H 2.807 0.020 2 117 9 20 ASP HB3 H 2.326 0.020 2 118 9 20 ASP C C 174.480 0.200 1 119 9 20 ASP CA C 55.418 0.200 1 120 9 20 ASP CB C 43.822 0.200 1 121 9 20 ASP N N 122.895 0.200 1 122 10 21 ASP H H 9.070 0.020 1 123 10 21 ASP HA H 4.916 0.020 1 124 10 21 ASP HB2 H 2.777 0.020 2 125 10 21 ASP HB3 H 2.941 0.020 2 126 10 21 ASP C C 176.163 0.200 1 127 10 21 ASP CA C 55.369 0.200 1 128 10 21 ASP CB C 40.102 0.200 1 129 10 21 ASP N N 123.875 0.200 1 130 11 22 SER H H 10.538 0.020 1 131 11 22 SER HA H 5.057 0.020 1 132 11 22 SER HB2 H 3.942 0.020 1 133 11 22 SER HB3 H 3.942 0.020 1 134 11 22 SER C C 174.389 0.200 1 135 11 22 SER CA C 54.176 0.200 1 136 11 22 SER CB C 62.981 0.200 1 137 11 22 SER N N 121.115 0.200 1 138 12 23 PRO HA H 4.102 0.020 1 139 12 23 PRO HB2 H 2.061 0.020 2 140 12 23 PRO HB3 H 2.407 0.020 2 141 12 23 PRO HG2 H 2.212 0.020 2 142 12 23 PRO HG3 H 2.100 0.020 2 143 12 23 PRO HD2 H 4.153 0.020 2 144 12 23 PRO HD3 H 4.344 0.020 2 145 12 23 PRO C C 179.281 0.200 1 146 12 23 PRO CA C 64.915 0.200 1 147 12 23 PRO CB C 32.066 0.200 1 148 12 23 PRO CG C 27.470 0.200 1 149 12 23 PRO CD C 51.377 0.200 1 150 13 24 SER H H 7.835 0.020 1 151 13 24 SER HA H 4.217 0.020 1 152 13 24 SER HB2 H 3.845 0.020 1 153 13 24 SER HB3 H 3.845 0.020 1 154 13 24 SER C C 177.440 0.200 1 155 13 24 SER CA C 61.098 0.200 1 156 13 24 SER CB C 62.227 0.200 1 157 13 24 SER N N 113.104 0.200 1 158 14 25 VAL H H 7.422 0.020 1 159 14 25 VAL HA H 3.791 0.020 1 160 14 25 VAL HB H 1.896 0.020 1 161 14 25 VAL HG1 H 1.018 0.020 2 162 14 25 VAL HG2 H 0.927 0.020 2 163 14 25 VAL C C 177.858 0.200 1 164 14 25 VAL CA C 66.129 0.200 1 165 14 25 VAL CB C 32.091 0.200 1 166 14 25 VAL CG1 C 22.528 0.200 2 167 14 25 VAL CG2 C 20.938 0.200 2 168 14 25 VAL N N 124.036 0.200 1 169 15 26 ARG H H 7.965 0.020 1 170 15 26 ARG HA H 3.751 0.020 1 171 15 26 ARG HB2 H 1.699 0.020 2 172 15 26 ARG HB3 H 1.863 0.020 2 173 15 26 ARG HG2 H 1.892 0.020 2 174 15 26 ARG HG3 H 1.244 0.020 2 175 15 26 ARG HD2 H 2.985 0.020 1 176 15 26 ARG HD3 H 2.985 0.020 1 177 15 26 ARG C C 178.378 0.200 1 178 15 26 ARG CA C 60.970 0.200 1 179 15 26 ARG CB C 30.900 0.200 1 180 15 26 ARG CG C 28.571 0.200 1 181 15 26 ARG CD C 44.014 0.200 1 182 15 26 ARG N N 117.306 0.200 1 183 16 27 SER H H 8.044 0.020 1 184 16 27 SER HA H 4.223 0.020 1 185 16 27 SER HB2 H 3.831 0.020 2 186 16 27 SER HB3 H 3.963 0.020 2 187 16 27 SER C C 176.741 0.200 1 188 16 27 SER CA C 61.448 0.200 1 189 16 27 SER CB C 62.751 0.200 1 190 16 27 SER N N 110.407 0.200 1 191 17 28 MET H H 7.655 0.020 1 192 17 28 MET HA H 4.327 0.020 1 193 17 28 MET HB2 H 2.518 0.020 2 194 17 28 MET HB3 H 2.704 0.020 2 195 17 28 MET HG2 H 2.206 0.020 2 196 17 28 MET HG3 H 2.340 0.020 2 197 17 28 MET C C 179.885 0.200 1 198 17 28 MET CA C 59.159 0.200 1 199 17 28 MET CB C 32.432 0.200 1 200 17 28 MET CG C 32.242 0.200 1 201 17 28 MET N N 121.760 0.200 1 202 18 29 VAL H H 8.908 0.020 1 203 18 29 VAL HA H 3.310 0.020 1 204 18 29 VAL HB H 2.032 0.020 1 205 18 29 VAL HG1 H 0.642 0.020 2 206 18 29 VAL HG2 H 0.827 0.020 2 207 18 29 VAL C C 177.229 0.200 1 208 18 29 VAL CA C 67.181 0.200 1 209 18 29 VAL CB C 32.058 0.200 1 210 18 29 VAL CG1 C 21.629 0.200 2 211 18 29 VAL CG2 C 23.067 0.200 2 212 18 29 VAL N N 123.467 0.200 1 213 19 30 ALA H H 8.659 0.020 1 214 19 30 ALA HA H 3.923 0.020 1 215 19 30 ALA HB H 1.378 0.020 1 216 19 30 ALA C C 179.449 0.200 1 217 19 30 ALA CA C 55.819 0.200 1 218 19 30 ALA CB C 18.220 0.200 1 219 19 30 ALA N N 120.157 0.200 1 220 20 31 MET H H 8.527 0.020 1 221 20 31 MET HA H 4.139 0.020 1 222 20 31 MET HB2 H 2.270 0.020 2 223 20 31 MET HB3 H 2.198 0.020 2 224 20 31 MET HG2 H 2.705 0.020 1 225 20 31 MET HG3 H 2.705 0.020 1 226 20 31 MET C C 178.652 0.200 1 227 20 31 MET CA C 59.140 0.200 1 228 20 31 MET CB C 32.302 0.200 1 229 20 31 MET CG C 31.711 0.200 1 230 20 31 MET N N 116.098 0.200 1 231 21 32 THR H H 7.804 0.020 1 232 21 32 THR HA H 3.871 0.020 1 233 21 32 THR HB H 4.281 0.020 1 234 21 32 THR HG2 H 1.262 0.020 1 235 21 32 THR C C 176.493 0.200 1 236 21 32 THR CA C 67.054 0.200 1 237 21 32 THR CB C 68.534 0.200 1 238 21 32 THR CG2 C 21.809 0.200 1 239 21 32 THR N N 115.573 0.200 1 240 22 33 LEU H H 8.051 0.020 1 241 22 33 LEU HA H 4.144 0.020 1 242 22 33 LEU HB2 H 1.888 0.020 2 243 22 33 LEU HB3 H 1.151 0.020 2 244 22 33 LEU HG H 1.791 0.020 1 245 22 33 LEU HD1 H 0.537 0.020 2 246 22 33 LEU HD2 H 0.441 0.020 2 247 22 33 LEU C C 179.350 0.200 1 248 22 33 LEU CA C 57.603 0.200 1 249 22 33 LEU CB C 41.130 0.200 1 250 22 33 LEU CG C 27.469 0.200 1 251 22 33 LEU CD1 C 26.310 0.200 2 252 22 33 LEU CD2 C 22.580 0.200 2 253 22 33 LEU N N 118.714 0.200 1 254 23 34 ARG H H 8.986 0.020 1 255 23 34 ARG HA H 4.755 0.020 1 256 23 34 ARG HB2 H 1.925 0.020 1 257 23 34 ARG HB3 H 1.925 0.020 1 258 23 34 ARG HD2 H 3.193 0.020 1 259 23 34 ARG HD3 H 3.193 0.020 1 260 23 34 ARG C C 181.948 0.200 1 261 23 34 ARG CA C 59.787 0.200 1 262 23 34 ARG CB C 29.823 0.200 1 263 23 34 ARG N N 121.424 0.200 1 264 24 35 GLU H H 8.013 0.020 1 265 24 35 GLU HA H 4.102 0.020 1 266 24 35 GLU HB2 H 2.201 0.020 2 267 24 35 GLU HB3 H 2.195 0.020 2 268 24 35 GLU HG2 H 2.569 0.020 2 269 24 35 GLU HG3 H 2.413 0.020 2 270 24 35 GLU C C 177.195 0.200 1 271 24 35 GLU CA C 58.890 0.200 1 272 24 35 GLU CB C 28.836 0.200 1 273 24 35 GLU CG C 35.844 0.200 1 274 24 35 GLU N N 120.093 0.200 1 275 25 36 ALA H H 7.166 0.020 1 276 25 36 ALA HA H 4.468 0.020 1 277 25 36 ALA HB H 1.644 0.020 1 278 25 36 ALA C C 176.766 0.200 1 279 25 36 ALA CA C 51.744 0.200 1 280 25 36 ALA CB C 19.844 0.200 1 281 25 36 ALA N N 118.911 0.200 1 282 26 37 GLY H H 7.699 0.020 1 283 26 37 GLY HA2 H 3.632 0.020 2 284 26 37 GLY HA3 H 4.087 0.020 2 285 26 37 GLY C C 174.481 0.200 1 286 26 37 GLY CA C 45.383 0.200 1 287 26 37 GLY N N 105.395 0.200 1 288 27 38 TYR H H 7.895 0.020 1 289 27 38 TYR HA H 4.605 0.020 1 290 27 38 TYR HB2 H 2.330 0.020 2 291 27 38 TYR HB3 H 2.885 0.020 2 292 27 38 TYR HD1 H 7.053 0.020 3 293 27 38 TYR HD2 H 7.053 0.020 3 294 27 38 TYR HE1 H 6.486 0.020 3 295 27 38 TYR HE2 H 6.486 0.020 3 296 27 38 TYR C C 175.933 0.200 1 297 27 38 TYR CA C 58.178 0.200 1 298 27 38 TYR CB C 38.485 0.200 1 299 27 38 TYR CD1 C 132.836 0.200 3 300 27 38 TYR CD2 C 132.836 0.200 3 301 27 38 TYR CE1 C 117.514 0.200 3 302 27 38 TYR CE2 C 117.514 0.200 3 303 27 38 TYR N N 119.785 0.200 1 304 28 39 ARG H H 8.727 0.020 1 305 28 39 ARG HA H 4.548 0.020 1 306 28 39 ARG HB2 H 1.875 0.020 2 307 28 39 ARG HB3 H 1.800 0.020 2 308 28 39 ARG HG2 H 1.717 0.020 2 309 28 39 ARG HG3 H 1.392 0.020 2 310 28 39 ARG HD2 H 3.138 0.020 1 311 28 39 ARG HD3 H 3.138 0.020 1 312 28 39 ARG C C 175.455 0.200 1 313 28 39 ARG CA C 55.653 0.200 1 314 28 39 ARG CB C 30.752 0.200 1 315 28 39 ARG CG C 28.384 0.200 1 316 28 39 ARG CD C 43.387 0.200 1 317 28 39 ARG N N 122.391 0.200 1 318 29 40 VAL H H 8.751 0.020 1 319 29 40 VAL HA H 5.321 0.020 1 320 29 40 VAL HB H 1.799 0.020 1 321 29 40 VAL HG1 H 0.913 0.020 2 322 29 40 VAL HG2 H 0.769 0.020 2 323 29 40 VAL C C 175.924 0.200 1 324 29 40 VAL CA C 60.550 0.200 1 325 29 40 VAL CB C 34.849 0.200 1 326 29 40 VAL CG1 C 23.738 0.200 2 327 29 40 VAL CG2 C 21.046 0.200 2 328 29 40 VAL N N 124.349 0.200 1 329 30 41 ILE H H 8.753 0.020 1 330 30 41 ILE HA H 4.406 0.020 1 331 30 41 ILE HB H 1.531 0.020 1 332 30 41 ILE HG12 H 1.296 0.020 2 333 30 41 ILE HG13 H 0.885 0.020 2 334 30 41 ILE HG2 H 0.808 0.020 1 335 30 41 ILE HD1 H 0.644 0.020 1 336 30 41 ILE C C 174.068 0.200 1 337 30 41 ILE CA C 59.665 0.200 1 338 30 41 ILE CB C 40.628 0.200 1 339 30 41 ILE CG1 C 26.094 0.200 1 340 30 41 ILE CG2 C 17.883 0.200 1 341 30 41 ILE CD1 C 13.787 0.200 1 342 30 41 ILE N N 126.747 0.200 1 343 31 42 GLU H H 8.670 0.020 1 344 31 42 GLU HA H 5.350 0.020 1 345 31 42 GLU HB2 H 1.835 0.020 2 346 31 42 GLU HB3 H 1.844 0.020 2 347 31 42 GLU HG2 H 2.033 0.020 2 348 31 42 GLU HG3 H 2.031 0.020 2 349 31 42 GLU C C 175.233 0.200 1 350 31 42 GLU CA C 55.190 0.200 1 351 31 42 GLU CB C 34.028 0.200 1 352 31 42 GLU CG C 36.764 0.200 1 353 31 42 GLU N N 123.249 0.200 1 354 32 43 ALA H H 8.513 0.020 1 355 32 43 ALA HA H 4.724 0.020 1 356 32 43 ALA HB H 1.184 0.020 1 357 32 43 ALA C C 176.287 0.200 1 358 32 43 ALA CA C 50.623 0.200 1 359 32 43 ALA CB C 23.063 0.200 1 360 32 43 ALA N N 120.238 0.200 1 361 33 44 THR H H 8.538 0.020 1 362 33 44 THR HA H 4.484 0.020 1 363 33 44 THR HB H 4.346 0.020 1 364 33 44 THR HG2 H 1.101 0.020 1 365 33 44 THR C C 173.338 0.200 1 366 33 44 THR CA C 62.706 0.200 1 367 33 44 THR CB C 70.127 0.200 1 368 33 44 THR CG2 C 21.095 0.200 1 369 33 44 THR N N 108.618 0.200 1 370 34 45 ASP H H 7.284 0.020 1 371 34 45 ASP HA H 5.231 0.020 1 372 34 45 ASP HB2 H 3.726 0.020 2 373 34 45 ASP HB3 H 2.948 0.020 2 374 34 45 ASP C C 176.738 0.200 1 375 34 45 ASP CA C 53.929 0.200 1 376 34 45 ASP CB C 41.280 0.200 1 377 34 45 ASP N N 113.515 0.200 1 378 35 46 GLY H H 7.314 0.020 1 379 35 46 GLY HA2 H 3.161 0.020 2 380 35 46 GLY HA3 H 3.683 0.020 2 381 35 46 GLY C C 174.395 0.200 1 382 35 46 GLY CA C 47.440 0.200 1 383 35 46 GLY N N 102.807 0.200 1 384 36 47 ARG H H 8.287 0.020 1 385 36 47 ARG HA H 3.964 0.020 1 386 36 47 ARG HB2 H 2.021 0.020 2 387 36 47 ARG HB3 H 1.756 0.020 2 388 36 47 ARG HG2 H 1.565 0.020 1 389 36 47 ARG HG3 H 1.565 0.020 1 390 36 47 ARG HD2 H 3.158 0.020 1 391 36 47 ARG HD3 H 3.158 0.020 1 392 36 47 ARG C C 178.637 0.200 1 393 36 47 ARG CA C 58.747 0.200 1 394 36 47 ARG CB C 29.556 0.200 1 395 36 47 ARG CG C 26.850 0.200 1 396 36 47 ARG CD C 43.263 0.200 1 397 36 47 ARG N N 124.033 0.200 1 398 37 48 GLU H H 8.786 0.020 1 399 37 48 GLU HA H 3.981 0.020 1 400 37 48 GLU HB2 H 1.928 0.020 1 401 37 48 GLU HB3 H 1.928 0.020 1 402 37 48 GLU HG2 H 2.441 0.020 2 403 37 48 GLU HG3 H 2.176 0.020 2 404 37 48 GLU C C 179.103 0.200 1 405 37 48 GLU CA C 58.603 0.200 1 406 37 48 GLU CB C 30.414 0.200 1 407 37 48 GLU CG C 36.341 0.200 1 408 37 48 GLU N N 122.203 0.200 1 409 38 49 GLY H H 8.378 0.020 1 410 38 49 GLY HA2 H 2.399 0.020 2 411 38 49 GLY HA3 H 2.906 0.020 2 412 38 49 GLY C C 172.924 0.200 1 413 38 49 GLY CA C 47.502 0.200 1 414 38 49 GLY N N 105.518 0.200 1 415 39 50 LEU H H 7.326 0.020 1 416 39 50 LEU HA H 3.841 0.020 1 417 39 50 LEU HB2 H 1.578 0.020 2 418 39 50 LEU HB3 H 2.021 0.020 2 419 39 50 LEU HG H 1.659 0.020 1 420 39 50 LEU HD1 H 1.111 0.020 2 421 39 50 LEU HD2 H 0.990 0.020 2 422 39 50 LEU C C 176.962 0.200 1 423 39 50 LEU CA C 58.340 0.200 1 424 39 50 LEU CB C 42.190 0.200 1 425 39 50 LEU CG C 27.110 0.200 1 426 39 50 LEU CD1 C 22.714 0.200 2 427 39 50 LEU CD2 C 26.486 0.200 2 428 39 50 LEU N N 122.283 0.200 1 429 40 51 GLU H H 7.450 0.020 1 430 40 51 GLU HA H 3.862 0.020 1 431 40 51 GLU HB2 H 2.099 0.020 1 432 40 51 GLU HB3 H 2.099 0.020 1 433 40 51 GLU HG2 H 2.400 0.020 2 434 40 51 GLU HG3 H 2.224 0.020 2 435 40 51 GLU C C 180.884 0.200 1 436 40 51 GLU CA C 59.162 0.200 1 437 40 51 GLU CB C 28.937 0.200 1 438 40 51 GLU CG C 35.200 0.200 1 439 40 51 GLU N N 115.605 0.200 1 440 41 52 LYS H H 8.263 0.020 1 441 41 52 LYS HA H 3.981 0.020 1 442 41 52 LYS HB2 H 1.439 0.020 2 443 41 52 LYS HB3 H 1.814 0.020 2 444 41 52 LYS HG2 H 1.514 0.020 1 445 41 52 LYS HG3 H 1.514 0.020 1 446 41 52 LYS HD2 H 1.699 0.020 1 447 41 52 LYS HD3 H 1.699 0.020 1 448 41 52 LYS HE2 H 2.980 0.020 1 449 41 52 LYS HE3 H 2.980 0.020 1 450 41 52 LYS C C 177.871 0.200 1 451 41 52 LYS CA C 59.389 0.200 1 452 41 52 LYS CB C 32.868 0.200 1 453 41 52 LYS CG C 26.148 0.200 1 454 41 52 LYS CD C 29.171 0.200 1 455 41 52 LYS CE C 42.269 0.200 1 456 41 52 LYS N N 118.684 0.200 1 457 42 53 ALA H H 8.500 0.020 1 458 42 53 ALA HA H 3.793 0.020 1 459 42 53 ALA HB H 0.856 0.020 1 460 42 53 ALA C C 177.654 0.200 1 461 42 53 ALA CA C 54.411 0.200 1 462 42 53 ALA CB C 17.885 0.200 1 463 42 53 ALA N N 120.218 0.200 1 464 43 54 LEU H H 7.335 0.020 1 465 43 54 LEU HA H 4.394 0.020 1 466 43 54 LEU HB2 H 1.471 0.020 2 467 43 54 LEU HB3 H 1.740 0.020 2 468 43 54 LEU HG H 1.842 0.020 1 469 43 54 LEU HD1 H 0.454 0.020 2 470 43 54 LEU HD2 H 0.564 0.020 2 471 43 54 LEU C C 178.171 0.200 1 472 43 54 LEU CA C 54.941 0.200 1 473 43 54 LEU CB C 42.080 0.200 1 474 43 54 LEU CG C 26.392 0.200 1 475 43 54 LEU CD1 C 24.579 0.200 2 476 43 54 LEU CD2 C 22.037 0.200 2 477 43 54 LEU N N 111.283 0.200 1 478 44 55 SER H H 7.704 0.020 1 479 44 55 SER HA H 4.570 0.020 1 480 44 55 SER HB2 H 3.900 0.020 2 481 44 55 SER HB3 H 3.981 0.020 2 482 44 55 SER C C 173.725 0.200 1 483 44 55 SER CA C 59.501 0.200 1 484 44 55 SER CB C 65.259 0.200 1 485 44 55 SER N N 113.062 0.200 1 486 45 56 GLU H H 7.994 0.020 1 487 45 56 GLU HA H 4.881 0.020 1 488 45 56 GLU HB2 H 1.873 0.020 2 489 45 56 GLU HB3 H 1.891 0.020 2 490 45 56 GLU HG2 H 2.292 0.020 2 491 45 56 GLU HG3 H 2.070 0.020 2 492 45 56 GLU C C 173.612 0.200 1 493 45 56 GLU CA C 53.549 0.200 1 494 45 56 GLU CB C 30.413 0.200 1 495 45 56 GLU CG C 34.834 0.200 1 496 45 56 GLU N N 121.834 0.200 1 497 46 57 PRO HA H 4.553 0.020 1 498 46 57 PRO HB2 H 1.996 0.020 2 499 46 57 PRO HB3 H 2.064 0.020 2 500 46 57 PRO HG2 H 2.014 0.020 1 501 46 57 PRO HG3 H 2.014 0.020 1 502 46 57 PRO HD2 H 3.718 0.020 1 503 46 57 PRO HD3 H 3.718 0.020 1 504 46 57 PRO C C 176.010 0.200 1 505 46 57 PRO CA C 62.965 0.200 1 506 46 57 PRO CB C 30.203 0.200 1 507 46 57 PRO CG C 27.762 0.200 1 508 46 57 PRO CD C 50.253 0.200 1 509 47 58 VAL H H 7.941 0.020 1 510 47 58 VAL HA H 4.037 0.020 1 511 47 58 VAL HB H 1.990 0.020 1 512 47 58 VAL HG1 H 0.794 0.020 2 513 47 58 VAL HG2 H 0.806 0.020 2 514 47 58 VAL C C 174.313 0.200 1 515 47 58 VAL CA C 61.012 0.200 1 516 47 58 VAL CB C 34.651 0.200 1 517 47 58 VAL CG1 C 20.213 0.200 2 518 47 58 VAL CG2 C 22.975 0.200 2 519 47 58 VAL N N 119.060 0.200 1 520 48 59 ASP H H 9.159 0.020 1 521 48 59 ASP HA H 4.952 0.020 1 522 48 59 ASP HB2 H 2.767 0.020 2 523 48 59 ASP HB3 H 2.675 0.020 2 524 48 59 ASP C C 175.252 0.200 1 525 48 59 ASP CA C 55.853 0.200 1 526 48 59 ASP CB C 43.720 0.200 1 527 48 59 ASP N N 121.034 0.200 1 528 49 60 ALA H H 7.716 0.020 1 529 49 60 ALA HA H 4.793 0.020 1 530 49 60 ALA HB H 1.215 0.020 1 531 49 60 ALA C C 174.324 0.200 1 532 49 60 ALA CA C 51.340 0.200 1 533 49 60 ALA CB C 22.775 0.200 1 534 49 60 ALA N N 116.336 0.200 1 535 50 61 ILE H H 8.396 0.020 1 536 50 61 ILE HA H 4.846 0.020 1 537 50 61 ILE HB H 1.467 0.020 1 538 50 61 ILE HG12 H 1.270 0.020 2 539 50 61 ILE HG13 H 0.825 0.020 2 540 50 61 ILE HG2 H 0.588 0.020 1 541 50 61 ILE HD1 H 0.282 0.020 1 542 50 61 ILE C C 173.646 0.200 1 543 50 61 ILE CA C 60.265 0.200 1 544 50 61 ILE CB C 42.439 0.200 1 545 50 61 ILE CG1 C 28.771 0.200 1 546 50 61 ILE CG2 C 17.009 0.200 1 547 50 61 ILE CD1 C 14.601 0.200 1 548 50 61 ILE N N 119.616 0.200 1 549 51 62 ILE H H 9.058 0.020 1 550 51 62 ILE HA H 4.965 0.020 1 551 51 62 ILE HB H 1.382 0.020 1 552 51 62 ILE HG12 H 1.208 0.020 2 553 51 62 ILE HG13 H 0.641 0.020 2 554 51 62 ILE HG2 H 0.584 0.020 1 555 51 62 ILE HD1 H 0.504 0.020 1 556 51 62 ILE C C 174.247 0.200 1 557 51 62 ILE CA C 59.355 0.200 1 558 51 62 ILE CB C 40.270 0.200 1 559 51 62 ILE CG1 C 27.066 0.200 1 560 51 62 ILE CG2 C 17.290 0.200 1 561 51 62 ILE CD1 C 15.130 0.200 1 562 51 62 ILE N N 127.135 0.200 1 563 52 63 THR H H 8.768 0.020 1 564 52 63 THR HA H 5.401 0.020 1 565 52 63 THR HB H 3.248 0.020 1 566 52 63 THR HG2 H 0.003 0.020 1 567 52 63 THR C C 170.105 0.200 1 568 52 63 THR CA C 58.608 0.200 1 569 52 63 THR CB C 71.189 0.200 1 570 52 63 THR CG2 C 17.770 0.200 1 571 52 63 THR N N 120.498 0.200 1 572 53 64 ASP H H 8.052 0.020 1 573 53 64 ASP HA H 5.458 0.020 1 574 53 64 ASP HB2 H 3.096 0.020 2 575 53 64 ASP HB3 H 3.695 0.020 2 576 53 64 ASP C C 175.876 0.200 1 577 53 64 ASP CA C 52.054 0.200 1 578 53 64 ASP CB C 44.131 0.200 1 579 53 64 ASP N N 126.707 0.200 1 580 54 65 GLN H H 7.667 0.020 1 581 54 65 GLN HA H 5.606 0.020 1 582 54 65 GLN HB2 H 2.356 0.020 2 583 54 65 GLN HB3 H 2.084 0.020 2 584 54 65 GLN HG2 H 2.620 0.020 2 585 54 65 GLN HG3 H 2.797 0.020 2 586 54 65 GLN HE21 H 6.855 0.020 1 587 54 65 GLN HE22 H 7.337 0.020 1 588 54 65 GLN C C 176.183 0.200 1 589 54 65 GLN CA C 56.091 0.200 1 590 54 65 GLN CB C 28.437 0.200 1 591 54 65 GLN CG C 31.980 0.200 1 592 54 65 GLN N N 118.049 0.200 1 593 54 65 GLN NE2 N 107.651 0.200 1 594 55 66 ASN H H 9.018 0.020 1 595 55 66 ASN HA H 4.854 0.020 1 596 55 66 ASN HB2 H 2.826 0.020 2 597 55 66 ASN HB3 H 3.267 0.020 2 598 55 66 ASN HD21 H 7.475 0.020 1 599 55 66 ASN HD22 H 7.638 0.020 1 600 55 66 ASN C C 171.968 0.200 1 601 55 66 ASN CA C 54.634 0.200 1 602 55 66 ASN CB C 37.282 0.200 1 603 55 66 ASN N N 116.617 0.200 1 604 55 66 ASN ND2 N 115.280 0.200 1 605 56 67 MET H H 7.646 0.020 1 606 56 67 MET HA H 4.706 0.020 1 607 56 67 MET HB2 H 2.200 0.020 2 608 56 67 MET HB3 H 1.978 0.020 2 609 56 67 MET HG2 H 2.906 0.020 1 610 56 67 MET HG3 H 2.905 0.020 1 611 56 67 MET C C 171.250 0.200 1 612 56 67 MET CA C 53.968 0.200 1 613 56 67 MET CB C 37.451 0.200 1 614 56 67 MET CG C 33.573 0.200 1 615 56 67 MET N N 129.133 0.200 1 616 57 68 PRO HA H 4.430 0.020 1 617 57 68 PRO HB2 H 1.919 0.020 2 618 57 68 PRO HB3 H 2.336 0.020 2 619 57 68 PRO HG2 H 2.136 0.020 1 620 57 68 PRO HG3 H 2.136 0.020 1 621 57 68 PRO HD2 H 3.596 0.020 1 622 57 68 PRO HD3 H 3.596 0.020 1 623 57 68 PRO C C 176.733 0.200 1 624 57 68 PRO CA C 62.508 0.200 1 625 57 68 PRO CB C 32.829 0.200 1 626 57 68 PRO CG C 27.162 0.200 1 627 57 68 PRO CD C 50.473 0.200 1 628 58 69 ASN H H 8.571 0.020 1 629 58 69 ASN HA H 4.036 0.020 1 630 58 69 ASN HB2 H 2.438 0.020 2 631 58 69 ASN HB3 H 3.261 0.020 2 632 58 69 ASN HD21 H 7.864 0.020 1 633 58 69 ASN HD22 H 7.159 0.020 1 634 58 69 ASN C C 175.868 0.200 1 635 58 69 ASN CA C 59.149 0.200 1 636 58 69 ASN CB C 37.687 0.200 1 637 58 69 ASN N N 111.754 0.200 1 638 58 69 ASN ND2 N 117.034 0.200 1 639 59 70 LEU H H 9.318 0.020 1 640 59 70 LEU HA H 4.443 0.020 1 641 59 70 LEU HB2 H 1.558 0.020 2 642 59 70 LEU HB3 H 1.332 0.020 2 643 59 70 LEU HG H 1.897 0.020 1 644 59 70 LEU HD1 H 1.010 0.020 2 645 59 70 LEU HD2 H 0.718 0.020 2 646 59 70 LEU C C 173.879 0.200 1 647 59 70 LEU CA C 56.211 0.200 1 648 59 70 LEU CB C 44.433 0.200 1 649 59 70 LEU CG C 26.382 0.200 1 650 59 70 LEU CD1 C 23.686 0.200 2 651 59 70 LEU CD2 C 25.105 0.200 2 652 59 70 LEU N N 125.427 0.200 1 653 60 71 ASP H H 8.208 0.020 1 654 60 71 ASP HA H 4.578 0.020 1 655 60 71 ASP HB2 H 2.938 0.020 2 656 60 71 ASP HB3 H 3.582 0.020 2 657 60 71 ASP C C 175.056 0.200 1 658 60 71 ASP CA C 52.992 0.200 1 659 60 71 ASP CB C 40.858 0.200 1 660 60 71 ASP N N 125.005 0.200 1 661 61 72 GLY H H 9.634 0.020 1 662 61 72 GLY HA2 H 4.809 0.020 2 663 61 72 GLY HA3 H 3.827 0.020 2 664 61 72 GLY C C 176.748 0.200 1 665 61 72 GLY CA C 48.783 0.200 1 666 61 72 GLY N N 109.487 0.200 1 667 62 73 LEU H H 9.413 0.020 1 668 62 73 LEU HA H 4.192 0.020 1 669 62 73 LEU HB2 H 1.389 0.020 2 670 62 73 LEU HB3 H 1.978 0.020 2 671 62 73 LEU HG H 1.822 0.020 1 672 62 73 LEU HD1 H 0.872 0.020 2 673 62 73 LEU HD2 H 0.639 0.020 2 674 62 73 LEU C C 178.908 0.200 1 675 62 73 LEU CA C 58.913 0.200 1 676 62 73 LEU CB C 41.987 0.200 1 677 62 73 LEU CG C 27.812 0.200 1 678 62 73 LEU CD1 C 26.003 0.200 2 679 62 73 LEU CD2 C 23.385 0.200 2 680 62 73 LEU N N 123.060 0.200 1 681 63 74 GLY H H 8.539 0.020 1 682 63 74 GLY HA2 H 3.840 0.020 2 683 63 74 GLY HA3 H 3.823 0.020 2 684 63 74 GLY C C 177.234 0.200 1 685 63 74 GLY CA C 47.559 0.200 1 686 63 74 GLY N N 108.326 0.200 1 687 64 75 PHE H H 8.790 0.020 1 688 64 75 PHE HA H 4.620 0.020 1 689 64 75 PHE HB2 H 3.411 0.020 2 690 64 75 PHE HB3 H 3.662 0.020 2 691 64 75 PHE HD1 H 7.245 0.020 3 692 64 75 PHE HD2 H 7.245 0.020 3 693 64 75 PHE HE1 H 6.619 0.020 3 694 64 75 PHE HE2 H 6.619 0.020 3 695 64 75 PHE HZ H 6.420 0.020 1 696 64 75 PHE C C 176.252 0.200 1 697 64 75 PHE CA C 58.905 0.200 1 698 64 75 PHE CB C 38.166 0.200 1 699 64 75 PHE CD1 C 131.732 0.200 3 700 64 75 PHE CD2 C 131.732 0.200 3 701 64 75 PHE CE1 C 129.543 0.200 3 702 64 75 PHE CE2 C 129.543 0.200 3 703 64 75 PHE CZ C 127.547 0.200 1 704 64 75 PHE N N 126.124 0.200 1 705 65 76 ILE H H 8.903 0.020 1 706 65 76 ILE HA H 3.473 0.020 1 707 65 76 ILE HB H 2.144 0.020 1 708 65 76 ILE HG12 H 1.652 0.020 2 709 65 76 ILE HG13 H 1.142 0.020 2 710 65 76 ILE HG2 H 0.955 0.020 1 711 65 76 ILE HD1 H -0.039 0.020 1 712 65 76 ILE C C 178.185 0.200 1 713 65 76 ILE CA C 62.814 0.200 1 714 65 76 ILE CB C 35.364 0.200 1 715 65 76 ILE CG1 C 27.650 0.200 1 716 65 76 ILE CG2 C 19.082 0.200 1 717 65 76 ILE CD1 C 9.566 0.200 1 718 65 76 ILE N N 120.330 0.200 1 719 66 77 ARG H H 8.860 0.020 1 720 66 77 ARG HA H 3.999 0.020 1 721 66 77 ARG HB2 H 1.946 0.020 2 722 66 77 ARG HB3 H 2.043 0.020 2 723 66 77 ARG HG2 H 1.685 0.020 1 724 66 77 ARG HG3 H 1.685 0.020 1 725 66 77 ARG HD2 H 3.201 0.020 1 726 66 77 ARG HD3 H 3.201 0.020 1 727 66 77 ARG C C 179.280 0.200 1 728 66 77 ARG CA C 60.540 0.200 1 729 66 77 ARG CB C 30.405 0.200 1 730 66 77 ARG CG C 29.072 0.200 1 731 66 77 ARG CD C 43.817 0.200 1 732 66 77 ARG N N 119.648 0.200 1 733 67 78 ALA H H 7.771 0.020 1 734 67 78 ALA HA H 4.326 0.020 1 735 67 78 ALA HB H 1.712 0.020 1 736 67 78 ALA C C 181.342 0.200 1 737 67 78 ALA CA C 54.944 0.200 1 738 67 78 ALA CB C 18.782 0.200 1 739 67 78 ALA N N 119.978 0.200 1 740 68 79 PHE H H 9.234 0.020 1 741 68 79 PHE HA H 4.298 0.020 1 742 68 79 PHE HB2 H 3.030 0.020 2 743 68 79 PHE HB3 H 3.177 0.020 2 744 68 79 PHE HD1 H 6.913 0.020 3 745 68 79 PHE HD2 H 6.913 0.020 3 746 68 79 PHE HE1 H 6.985 0.020 3 747 68 79 PHE HE2 H 6.985 0.020 3 748 68 79 PHE HZ H 6.924 0.020 1 749 68 79 PHE C C 177.700 0.200 1 750 68 79 PHE CA C 60.330 0.200 1 751 68 79 PHE CB C 39.929 0.200 1 752 68 79 PHE CD1 C 130.794 0.200 3 753 68 79 PHE CD2 C 130.794 0.200 3 754 68 79 PHE CE1 C 131.456 0.200 3 755 68 79 PHE CE2 C 131.456 0.200 3 756 68 79 PHE CZ C 129.048 0.200 1 757 68 79 PHE N N 120.793 0.200 1 758 69 80 ARG H H 8.457 0.020 1 759 69 80 ARG HA H 4.268 0.020 1 760 69 80 ARG HB2 H 2.005 0.020 1 761 69 80 ARG HB3 H 2.005 0.020 1 762 69 80 ARG HD2 H 3.157 0.020 2 763 69 80 ARG HD3 H 3.257 0.020 2 764 69 80 ARG C C 176.684 0.200 1 765 69 80 ARG CA C 56.937 0.200 1 766 69 80 ARG CB C 29.060 0.200 1 767 69 80 ARG CG C 27.931 0.200 1 768 69 80 ARG CD C 42.880 0.200 1 769 69 80 ARG N N 115.698 0.200 1 770 70 81 GLU H H 7.231 0.020 1 771 70 81 GLU HA H 4.178 0.020 1 772 70 81 GLU HB2 H 2.013 0.020 2 773 70 81 GLU HB3 H 2.094 0.020 2 774 70 81 GLU HG2 H 2.335 0.020 2 775 70 81 GLU HG3 H 2.658 0.020 2 776 70 81 GLU C C 176.835 0.200 1 777 70 81 GLU CA C 57.041 0.200 1 778 70 81 GLU CB C 29.529 0.200 1 779 70 81 GLU CG C 35.479 0.200 1 780 70 81 GLU N N 116.051 0.200 1 781 71 82 HIS H H 8.190 0.020 1 782 71 82 HIS HA H 4.850 0.020 1 783 71 82 HIS HB2 H 3.237 0.020 2 784 71 82 HIS HB3 H 3.706 0.020 2 785 71 82 HIS C C 174.218 0.200 1 786 71 82 HIS CA C 53.146 0.200 1 787 71 82 HIS CB C 27.801 0.200 1 788 71 82 HIS N N 117.783 0.200 1 789 72 83 PRO HA H 4.331 0.020 1 790 72 83 PRO HB2 H 2.019 0.020 2 791 72 83 PRO HB3 H 2.376 0.020 2 792 72 83 PRO HG2 H 2.141 0.020 1 793 72 83 PRO HG3 H 2.141 0.020 1 794 72 83 PRO HD2 H 3.921 0.020 2 795 72 83 PRO HD3 H 4.134 0.020 2 796 72 83 PRO C C 178.190 0.200 1 797 72 83 PRO CA C 65.226 0.200 1 798 72 83 PRO CB C 31.747 0.200 1 799 72 83 PRO CG C 27.455 0.200 1 800 72 83 PRO CD C 51.331 0.200 1 801 73 84 GLU H H 10.016 0.020 1 802 73 84 GLU HA H 4.085 0.020 1 803 73 84 GLU HB2 H 2.184 0.020 2 804 73 84 GLU HB3 H 1.948 0.020 2 805 73 84 GLU HG2 H 2.455 0.020 2 806 73 84 GLU HG3 H 2.682 0.020 2 807 73 84 GLU C C 176.366 0.200 1 808 73 84 GLU CA C 59.861 0.200 1 809 73 84 GLU CB C 29.003 0.200 1 810 73 84 GLU CG C 37.274 0.200 1 811 73 84 GLU N N 119.658 0.200 1 812 74 85 SER H H 7.578 0.020 1 813 74 85 SER HA H 3.713 0.020 1 814 74 85 SER HB2 H 2.225 0.020 2 815 74 85 SER HB3 H 3.079 0.020 2 816 74 85 SER C C 175.975 0.200 1 817 74 85 SER CA C 59.237 0.200 1 818 74 85 SER CB C 63.889 0.200 1 819 74 85 SER N N 111.154 0.200 1 820 75 86 LYS H H 7.307 0.020 1 821 75 86 LYS HA H 3.991 0.020 1 822 75 86 LYS HB2 H 1.850 0.020 1 823 75 86 LYS HB3 H 1.850 0.020 1 824 75 86 LYS HG2 H 1.382 0.020 2 825 75 86 LYS HG3 H 1.515 0.020 2 826 75 86 LYS HD2 H 1.713 0.020 1 827 75 86 LYS HD3 H 1.713 0.020 1 828 75 86 LYS HE2 H 2.982 0.020 1 829 75 86 LYS HE3 H 2.982 0.020 1 830 75 86 LYS C C 178.009 0.200 1 831 75 86 LYS CA C 58.601 0.200 1 832 75 86 LYS CB C 31.939 0.200 1 833 75 86 LYS CG C 24.818 0.200 1 834 75 86 LYS CD C 29.162 0.200 1 835 75 86 LYS CE C 42.089 0.200 1 836 75 86 LYS N N 124.861 0.200 1 837 76 87 GLY H H 9.113 0.020 1 838 76 87 GLY HA2 H 3.810 0.020 2 839 76 87 GLY HA3 H 4.139 0.020 2 840 76 87 GLY C C 174.548 0.200 1 841 76 87 GLY CA C 45.745 0.200 1 842 76 87 GLY N N 113.633 0.200 1 843 77 88 LYS H H 7.416 0.020 1 844 77 88 LYS HA H 4.841 0.020 1 845 77 88 LYS HB2 H 1.493 0.020 2 846 77 88 LYS HB3 H 1.924 0.020 2 847 77 88 LYS C C 174.318 0.200 1 848 77 88 LYS CA C 52.961 0.200 1 849 77 88 LYS CB C 31.828 0.200 1 850 77 88 LYS N N 119.760 0.200 1 851 78 89 PRO HA H 4.521 0.020 1 852 78 89 PRO HB2 H 1.692 0.020 2 853 78 89 PRO HB3 H 2.358 0.020 2 854 78 89 PRO HG2 H 2.055 0.020 1 855 78 89 PRO HG3 H 2.055 0.020 1 856 78 89 PRO HD2 H 4.357 0.020 1 857 78 89 PRO HD3 H 4.357 0.020 1 858 78 89 PRO C C 175.238 0.200 1 859 78 89 PRO CA C 63.353 0.200 1 860 78 89 PRO CB C 33.396 0.200 1 861 78 89 PRO CG C 27.801 0.200 1 862 78 89 PRO CD C 51.285 0.200 1 863 79 90 ILE H H 8.022 0.020 1 864 79 90 ILE HA H 4.926 0.020 1 865 79 90 ILE HB H 1.581 0.020 1 866 79 90 ILE HG12 H 1.779 0.020 2 867 79 90 ILE HG13 H 0.861 0.020 2 868 79 90 ILE HG2 H 0.606 0.020 1 869 79 90 ILE HD1 H 0.951 0.020 1 870 79 90 ILE C C 174.759 0.200 1 871 79 90 ILE CA C 59.760 0.200 1 872 79 90 ILE CB C 42.353 0.200 1 873 79 90 ILE CG1 C 27.627 0.200 1 874 79 90 ILE CG2 C 17.596 0.200 1 875 79 90 ILE CD1 C 15.208 0.200 1 876 79 90 ILE N N 122.070 0.200 1 877 80 91 ILE H H 9.069 0.020 1 878 80 91 ILE HA H 4.518 0.020 1 879 80 91 ILE HB H 1.587 0.020 1 880 80 91 ILE HG12 H 1.195 0.020 2 881 80 91 ILE HG13 H 0.965 0.020 2 882 80 91 ILE HG2 H 0.580 0.020 1 883 80 91 ILE HD1 H 0.595 0.020 1 884 80 91 ILE C C 174.429 0.200 1 885 80 91 ILE CA C 58.767 0.200 1 886 80 91 ILE CB C 41.055 0.200 1 887 80 91 ILE CG1 C 27.547 0.200 1 888 80 91 ILE CG2 C 17.009 0.200 1 889 80 91 ILE CD1 C 12.741 0.200 1 890 80 91 ILE N N 127.844 0.200 1 891 81 92 PHE H H 8.165 0.020 1 892 81 92 PHE HA H 5.219 0.020 1 893 81 92 PHE HB2 H 1.386 0.020 2 894 81 92 PHE HB3 H 2.594 0.020 2 895 81 92 PHE HD1 H 6.715 0.020 3 896 81 92 PHE HD2 H 6.715 0.020 3 897 81 92 PHE HE1 H 7.113 0.020 3 898 81 92 PHE HE2 H 7.113 0.020 3 899 81 92 PHE HZ H 6.798 0.020 1 900 81 92 PHE C C 174.575 0.200 1 901 81 92 PHE CA C 56.276 0.200 1 902 81 92 PHE CB C 43.310 0.200 1 903 81 92 PHE CD1 C 131.441 0.200 3 904 81 92 PHE CD2 C 131.441 0.200 3 905 81 92 PHE CE1 C 130.072 0.200 3 906 81 92 PHE CE2 C 130.072 0.200 3 907 81 92 PHE CZ C 128.741 0.200 1 908 81 92 PHE N N 126.424 0.200 1 909 82 93 LEU H H 8.351 0.020 1 910 82 93 LEU HA H 5.046 0.020 1 911 82 93 LEU HB2 H 0.917 0.020 2 912 82 93 LEU HB3 H 1.334 0.020 2 913 82 93 LEU HG H 1.044 0.020 1 914 82 93 LEU HD1 H 0.509 0.020 2 915 82 93 LEU HD2 H 0.273 0.020 2 916 82 93 LEU C C 175.171 0.200 1 917 82 93 LEU CA C 53.083 0.200 1 918 82 93 LEU CB C 43.927 0.200 1 919 82 93 LEU CG C 27.281 0.200 1 920 82 93 LEU CD1 C 23.959 0.200 2 921 82 93 LEU CD2 C 24.966 0.200 2 922 82 93 LEU N N 123.660 0.200 1 923 83 94 SER H H 8.101 0.020 1 924 83 94 SER HA H 5.437 0.020 1 925 83 94 SER HB2 H 3.624 0.020 2 926 83 94 SER HB3 H 3.666 0.020 2 927 83 94 SER C C 174.909 0.200 1 928 83 94 SER CA C 56.045 0.200 1 929 83 94 SER CB C 65.708 0.200 1 930 83 94 SER N N 113.945 0.200 1 931 84 95 THR H H 8.738 0.020 1 932 84 95 THR HA H 4.376 0.020 1 933 84 95 THR HB H 4.424 0.020 1 934 84 95 THR HG2 H 1.442 0.020 1 935 84 95 THR C C 175.352 0.200 1 936 84 95 THR CA C 64.526 0.200 1 937 84 95 THR CB C 69.492 0.200 1 938 84 95 THR CG2 C 22.823 0.200 1 939 84 95 THR N N 118.374 0.200 1 940 85 96 ASP H H 9.086 0.020 1 941 85 96 ASP HA H 4.776 0.020 1 942 85 96 ASP HB2 H 2.811 0.020 2 943 85 96 ASP HB3 H 2.906 0.020 2 944 85 96 ASP C C 175.160 0.200 1 945 85 96 ASP CA C 54.527 0.200 1 946 85 96 ASP CB C 41.900 0.200 1 947 85 96 ASP N N 123.864 0.200 1 948 86 97 SER H H 8.511 0.020 1 949 86 97 SER HA H 4.348 0.020 1 950 86 97 SER HB2 H 3.816 0.020 2 951 86 97 SER HB3 H 4.121 0.020 2 952 86 97 SER C C 173.895 0.200 1 953 86 97 SER CA C 57.091 0.200 1 954 86 97 SER CB C 65.199 0.200 1 955 86 97 SER N N 112.613 0.200 1 956 87 98 ALA H H 7.698 0.020 1 957 87 98 ALA HA H 4.111 0.020 1 958 87 98 ALA HB H 1.434 0.020 1 959 87 98 ALA C C 178.371 0.200 1 960 87 98 ALA CA C 53.189 0.200 1 961 87 98 ALA CB C 19.072 0.200 1 962 87 98 ALA N N 125.057 0.200 1 963 88 99 ASP H H 8.698 0.020 1 964 88 99 ASP HA H 4.095 0.020 1 965 88 99 ASP HB2 H 2.581 0.020 2 966 88 99 ASP HB3 H 2.585 0.020 2 967 88 99 ASP C C 178.465 0.200 1 968 88 99 ASP CA C 57.863 0.200 1 969 88 99 ASP CB C 40.612 0.200 1 970 88 99 ASP N N 123.236 0.200 1 971 89 100 THR H H 8.186 0.020 1 972 89 100 THR HA H 3.941 0.020 1 973 89 100 THR HB H 4.074 0.020 1 974 89 100 THR HG2 H 1.176 0.020 1 975 89 100 THR C C 176.682 0.200 1 976 89 100 THR CA C 64.748 0.200 1 977 89 100 THR CB C 68.104 0.200 1 978 89 100 THR CG2 C 21.700 0.200 1 979 89 100 THR N N 110.996 0.200 1 980 90 101 LEU H H 6.628 0.020 1 981 90 101 LEU HA H 3.906 0.020 1 982 90 101 LEU HB2 H 1.218 0.020 2 983 90 101 LEU HB3 H 1.310 0.020 2 984 90 101 LEU HG H 1.485 0.020 1 985 90 101 LEU HD1 H 0.893 0.020 2 986 90 101 LEU HD2 H 1.005 0.020 2 987 90 101 LEU C C 177.540 0.200 1 988 90 101 LEU CA C 57.176 0.200 1 989 90 101 LEU CB C 41.472 0.200 1 990 90 101 LEU CG C 26.821 0.200 1 991 90 101 LEU CD1 C 23.578 0.200 2 992 90 101 LEU CD2 C 25.389 0.200 2 993 90 101 LEU N N 122.500 0.200 1 994 91 102 LYS H H 6.962 0.020 1 995 91 102 LYS HA H 3.077 0.020 1 996 91 102 LYS HB2 H 1.392 0.020 1 997 91 102 LYS HB3 H 1.392 0.020 1 998 91 102 LYS HG2 H 0.390 0.020 2 999 91 102 LYS HG3 H -0.022 0.020 2 1000 91 102 LYS HD2 H 1.292 0.020 1 1001 91 102 LYS HD3 H 1.292 0.020 1 1002 91 102 LYS HE2 H 2.567 0.020 1 1003 91 102 LYS HE3 H 2.567 0.020 1 1004 91 102 LYS C C 179.795 0.200 1 1005 91 102 LYS CA C 59.760 0.200 1 1006 91 102 LYS CB C 31.984 0.200 1 1007 91 102 LYS CG C 23.949 0.200 1 1008 91 102 LYS CD C 30.037 0.200 1 1009 91 102 LYS CE C 41.657 0.200 1 1010 91 102 LYS N N 117.330 0.200 1 1011 92 103 GLN H H 8.032 0.020 1 1012 92 103 GLN HA H 3.903 0.020 1 1013 92 103 GLN HB2 H 2.057 0.020 2 1014 92 103 GLN HB3 H 2.059 0.020 2 1015 92 103 GLN HG2 H 2.325 0.020 2 1016 92 103 GLN HG3 H 2.317 0.020 2 1017 92 103 GLN HE21 H 7.660 0.020 1 1018 92 103 GLN HE22 H 6.755 0.020 1 1019 92 103 GLN C C 178.456 0.200 1 1020 92 103 GLN CA C 58.690 0.200 1 1021 92 103 GLN CB C 27.661 0.200 1 1022 92 103 GLN CG C 33.074 0.200 1 1023 92 103 GLN N N 112.019 0.200 1 1024 92 103 GLN NE2 N 112.036 0.200 1 1025 93 104 GLN H H 7.723 0.020 1 1026 93 104 GLN HA H 3.915 0.020 1 1027 93 104 GLN HB2 H 1.980 0.020 2 1028 93 104 GLN HB3 H 2.126 0.020 2 1029 93 104 GLN HG2 H 2.251 0.020 2 1030 93 104 GLN HG3 H 2.592 0.020 2 1031 93 104 GLN HE21 H 6.803 0.020 1 1032 93 104 GLN HE22 H 6.941 0.020 1 1033 93 104 GLN C C 179.326 0.200 1 1034 93 104 GLN CA C 59.155 0.200 1 1035 93 104 GLN CB C 29.585 0.200 1 1036 93 104 GLN CG C 35.147 0.200 1 1037 93 104 GLN N N 119.295 0.200 1 1038 93 104 GLN NE2 N 110.604 0.200 1 1039 94 105 ALA H H 8.434 0.020 1 1040 94 105 ALA HA H 3.678 0.020 1 1041 94 105 ALA HB H 1.129 0.020 1 1042 94 105 ALA C C 179.187 0.200 1 1043 94 105 ALA CA C 55.244 0.200 1 1044 94 105 ALA CB C 17.371 0.200 1 1045 94 105 ALA N N 122.594 0.200 1 1046 95 106 ARG H H 7.945 0.020 1 1047 95 106 ARG HA H 4.221 0.020 1 1048 95 106 ARG HB2 H 1.962 0.020 1 1049 95 106 ARG HB3 H 1.962 0.020 1 1050 95 106 ARG HG2 H 1.767 0.020 2 1051 95 106 ARG HG3 H 1.600 0.020 2 1052 95 106 ARG HD2 H 3.190 0.020 1 1053 95 106 ARG HD3 H 3.190 0.020 1 1054 95 106 ARG C C 181.032 0.200 1 1055 95 106 ARG CA C 56.815 0.200 1 1056 95 106 ARG CB C 29.721 0.200 1 1057 95 106 ARG CG C 27.166 0.200 1 1058 95 106 ARG CD C 43.422 0.200 1 1059 95 106 ARG N N 119.811 0.200 1 1060 96 107 GLU H H 8.296 0.020 1 1061 96 107 GLU HA H 3.998 0.020 1 1062 96 107 GLU HB2 H 2.089 0.020 1 1063 96 107 GLU HB3 H 2.089 0.020 1 1064 96 107 GLU HG2 H 2.332 0.020 1 1065 96 107 GLU HG3 H 2.332 0.020 1 1066 96 107 GLU C C 177.638 0.200 1 1067 96 107 GLU CA C 59.034 0.200 1 1068 96 107 GLU CB C 29.027 0.200 1 1069 96 107 GLU CG C 36.224 0.200 1 1070 96 107 GLU N N 120.716 0.200 1 1071 97 108 ALA H H 7.621 0.020 1 1072 97 108 ALA HA H 4.367 0.020 1 1073 97 108 ALA HB H 1.468 0.020 1 1074 97 108 ALA C C 175.881 0.200 1 1075 97 108 ALA CA C 52.275 0.200 1 1076 97 108 ALA CB C 18.611 0.200 1 1077 97 108 ALA N N 119.722 0.200 1 1078 98 109 GLY H H 7.502 0.020 1 1079 98 109 GLY HA2 H 3.687 0.020 2 1080 98 109 GLY HA3 H 4.312 0.020 2 1081 98 109 GLY C C 175.126 0.200 1 1082 98 109 GLY CA C 44.759 0.200 1 1083 98 109 GLY N N 101.698 0.200 1 1084 99 110 ALA H H 8.496 0.020 1 1085 99 110 ALA HA H 4.487 0.020 1 1086 99 110 ALA HB H 1.483 0.020 1 1087 99 110 ALA C C 177.793 0.200 1 1088 99 110 ALA CA C 52.887 0.200 1 1089 99 110 ALA CB C 19.661 0.200 1 1090 99 110 ALA N N 122.352 0.200 1 1091 100 111 MET H H 9.395 0.020 1 1092 100 111 MET HA H 4.628 0.020 1 1093 100 111 MET HB2 H 1.928 0.020 2 1094 100 111 MET HB3 H 2.255 0.020 2 1095 100 111 MET HG2 H 2.741 0.020 2 1096 100 111 MET HG3 H 2.848 0.020 2 1097 100 111 MET C C 176.095 0.200 1 1098 100 111 MET CA C 55.768 0.200 1 1099 100 111 MET CB C 33.889 0.200 1 1100 100 111 MET CG C 32.294 0.200 1 1101 100 111 MET N N 120.370 0.200 1 1102 101 112 GLY H H 7.458 0.020 1 1103 101 112 GLY HA2 H 3.836 0.020 2 1104 101 112 GLY HA3 H 4.246 0.020 2 1105 101 112 GLY C C 170.362 0.200 1 1106 101 112 GLY CA C 45.583 0.200 1 1107 101 112 GLY N N 105.028 0.200 1 1108 102 113 TRP H H 8.582 0.020 1 1109 102 113 TRP HA H 4.968 0.020 1 1110 102 113 TRP HB2 H 3.087 0.020 2 1111 102 113 TRP HB3 H 3.080 0.020 2 1112 102 113 TRP HD1 H 6.696 0.020 1 1113 102 113 TRP HE1 H 10.041 0.020 1 1114 102 113 TRP HE3 H 6.866 0.020 1 1115 102 113 TRP HZ2 H 7.287 0.020 1 1116 102 113 TRP HZ3 H 5.940 0.020 1 1117 102 113 TRP HH2 H 6.693 0.020 1 1118 102 113 TRP C C 174.472 0.200 1 1119 102 113 TRP CA C 57.141 0.200 1 1120 102 113 TRP CB C 30.121 0.200 1 1121 102 113 TRP CD1 C 125.889 0.200 1 1122 102 113 TRP CE3 C 119.685 0.200 1 1123 102 113 TRP CZ2 C 113.793 0.200 1 1124 102 113 TRP CZ3 C 121.906 0.200 1 1125 102 113 TRP CH2 C 123.386 0.200 1 1126 102 113 TRP N N 123.111 0.200 1 1127 102 113 TRP NE1 N 127.797 0.200 1 1128 103 114 MET H H 9.247 0.020 1 1129 103 114 MET HA H 4.611 0.020 1 1130 103 114 MET HB2 H 1.857 0.020 2 1131 103 114 MET HB3 H 1.861 0.020 2 1132 103 114 MET HG2 H 2.277 0.020 2 1133 103 114 MET HG3 H 2.294 0.020 2 1134 103 114 MET C C 173.324 0.200 1 1135 103 114 MET CA C 54.834 0.200 1 1136 103 114 MET CB C 36.184 0.200 1 1137 103 114 MET CG C 31.786 0.200 1 1138 103 114 MET N N 130.022 0.200 1 1139 104 115 VAL H H 8.248 0.020 1 1140 104 115 VAL HA H 5.124 0.020 1 1141 104 115 VAL HB H 2.052 0.020 1 1142 104 115 VAL HG1 H 1.152 0.020 2 1143 104 115 VAL HG2 H 1.146 0.020 2 1144 104 115 VAL C C 176.612 0.200 1 1145 104 115 VAL CA C 60.356 0.200 1 1146 104 115 VAL CB C 33.047 0.200 1 1147 104 115 VAL CG1 C 21.162 0.200 2 1148 104 115 VAL CG2 C 21.846 0.200 2 1149 104 115 VAL N N 122.345 0.200 1 1150 105 116 LYS H H 7.901 0.020 1 1151 105 116 LYS HA H 4.087 0.020 1 1152 105 116 LYS HB2 H 1.332 0.020 2 1153 105 116 LYS HB3 H 2.006 0.020 2 1154 105 116 LYS C C 174.638 0.200 1 1155 105 116 LYS CA C 55.141 0.200 1 1156 105 116 LYS CB C 34.464 0.200 1 1157 105 116 LYS N N 125.321 0.200 1 1158 106 117 PRO HA H 4.550 0.020 1 1159 106 117 PRO HB2 H 1.998 0.020 2 1160 106 117 PRO HB3 H 2.296 0.020 2 1161 106 117 PRO HG2 H 1.906 0.020 1 1162 106 117 PRO HG3 H 1.906 0.020 1 1163 106 117 PRO HD2 H 3.663 0.020 2 1164 106 117 PRO HD3 H 3.477 0.020 2 1165 106 117 PRO C C 174.539 0.200 1 1166 106 117 PRO CA C 62.168 0.200 1 1167 106 117 PRO CB C 34.842 0.200 1 1168 106 117 PRO CG C 24.571 0.200 1 1169 106 117 PRO CD C 50.452 0.200 1 1170 107 118 PHE H H 7.636 0.020 1 1171 107 118 PHE HA H 5.451 0.020 1 1172 107 118 PHE HB2 H 2.921 0.020 2 1173 107 118 PHE HB3 H 3.140 0.020 2 1174 107 118 PHE HD1 H 7.044 0.020 3 1175 107 118 PHE HD2 H 7.044 0.020 3 1176 107 118 PHE HE1 H 7.033 0.020 3 1177 107 118 PHE HE2 H 7.033 0.020 3 1178 107 118 PHE HZ H 6.932 0.020 1 1179 107 118 PHE C C 174.559 0.200 1 1180 107 118 PHE CA C 54.543 0.200 1 1181 107 118 PHE CB C 42.205 0.200 1 1182 107 118 PHE CD1 C 132.705 0.200 3 1183 107 118 PHE CD2 C 132.705 0.200 3 1184 107 118 PHE CE1 C 130.663 0.200 3 1185 107 118 PHE CE2 C 130.663 0.200 3 1186 107 118 PHE CZ C 129.359 0.200 1 1187 107 118 PHE N N 116.108 0.200 1 1188 108 119 THR H H 8.341 0.020 1 1189 108 119 THR HA H 4.646 0.020 1 1190 108 119 THR HB H 4.530 0.020 1 1191 108 119 THR HG2 H 1.193 0.020 1 1192 108 119 THR C C 175.334 0.200 1 1193 108 119 THR CA C 59.185 0.200 1 1194 108 119 THR CB C 71.124 0.200 1 1195 108 119 THR CG2 C 21.595 0.200 1 1196 108 119 THR N N 110.553 0.200 1 1197 109 120 GLN H H 9.384 0.020 1 1198 109 120 GLN HA H 4.191 0.020 1 1199 109 120 GLN HB2 H 2.223 0.020 2 1200 109 120 GLN HB3 H 2.289 0.020 2 1201 109 120 GLN HG2 H 2.560 0.020 2 1202 109 120 GLN HG3 H 2.556 0.020 2 1203 109 120 GLN HE21 H 7.024 0.020 1 1204 109 120 GLN HE22 H 7.593 0.020 1 1205 109 120 GLN C C 174.972 0.200 1 1206 109 120 GLN CA C 61.959 0.200 1 1207 109 120 GLN CB C 26.292 0.200 1 1208 109 120 GLN CG C 34.564 0.200 1 1209 109 120 GLN N N 121.007 0.200 1 1210 109 120 GLN NE2 N 112.471 0.200 1 1211 110 121 PRO HA H 4.289 0.020 1 1212 110 121 PRO HB2 H 2.368 0.020 2 1213 110 121 PRO HB3 H 1.822 0.020 2 1214 110 121 PRO HG2 H 2.127 0.020 2 1215 110 121 PRO HG3 H 2.027 0.020 2 1216 110 121 PRO HD2 H 3.886 0.020 1 1217 110 121 PRO HD3 H 3.886 0.020 1 1218 110 121 PRO C C 180.085 0.200 1 1219 110 121 PRO CA C 65.932 0.200 1 1220 110 121 PRO CB C 31.118 0.200 1 1221 110 121 PRO CG C 28.249 0.200 1 1222 110 121 PRO CD C 50.063 0.200 1 1223 111 122 GLN H H 7.285 0.020 1 1224 111 122 GLN HA H 4.109 0.020 1 1225 111 122 GLN HB2 H 2.396 0.020 2 1226 111 122 GLN HB3 H 2.132 0.020 2 1227 111 122 GLN HG2 H 2.339 0.020 2 1228 111 122 GLN HG3 H 2.502 0.020 2 1229 111 122 GLN HE21 H 7.476 0.020 1 1230 111 122 GLN HE22 H 7.109 0.020 1 1231 111 122 GLN C C 178.693 0.200 1 1232 111 122 GLN CA C 58.756 0.200 1 1233 111 122 GLN CB C 28.993 0.200 1 1234 111 122 GLN CG C 33.927 0.200 1 1235 111 122 GLN N N 116.889 0.200 1 1236 111 122 GLN NE2 N 110.957 0.200 1 1237 112 123 LEU H H 7.950 0.020 1 1238 112 123 LEU HA H 3.947 0.020 1 1239 112 123 LEU HB2 H 1.975 0.020 2 1240 112 123 LEU HB3 H 1.388 0.020 2 1241 112 123 LEU HG H 1.376 0.020 1 1242 112 123 LEU HD1 H 0.700 0.020 2 1243 112 123 LEU HD2 H 0.548 0.020 2 1244 112 123 LEU C C 177.857 0.200 1 1245 112 123 LEU CA C 57.757 0.200 1 1246 112 123 LEU CB C 41.855 0.200 1 1247 112 123 LEU CG C 27.137 0.200 1 1248 112 123 LEU CD1 C 26.843 0.200 2 1249 112 123 LEU CD2 C 22.674 0.200 2 1250 112 123 LEU N N 119.866 0.200 1 1251 113 124 LEU H H 8.305 0.020 1 1252 113 124 LEU HA H 3.847 0.020 1 1253 113 124 LEU HB2 H 1.538 0.020 2 1254 113 124 LEU HB3 H 1.694 0.020 2 1255 113 124 LEU HG H 1.627 0.020 1 1256 113 124 LEU HD1 H 0.914 0.020 2 1257 113 124 LEU HD2 H 0.857 0.020 2 1258 113 124 LEU C C 178.858 0.200 1 1259 113 124 LEU CA C 57.741 0.200 1 1260 113 124 LEU CB C 41.408 0.200 1 1261 113 124 LEU CG C 27.045 0.200 1 1262 113 124 LEU CD1 C 24.770 0.200 2 1263 113 124 LEU CD2 C 23.394 0.200 2 1264 113 124 LEU N N 116.848 0.200 1 1265 114 125 ALA H H 7.871 0.020 1 1266 114 125 ALA HA H 4.120 0.020 1 1267 114 125 ALA HB H 1.500 0.020 1 1268 114 125 ALA C C 180.908 0.200 1 1269 114 125 ALA CA C 55.141 0.200 1 1270 114 125 ALA CB C 18.175 0.200 1 1271 114 125 ALA N N 119.621 0.200 1 1272 115 126 VAL H H 7.550 0.020 1 1273 115 126 VAL HA H 3.807 0.020 1 1274 115 126 VAL HB H 2.123 0.020 1 1275 115 126 VAL HG1 H 0.925 0.020 2 1276 115 126 VAL HG2 H 1.099 0.020 2 1277 115 126 VAL C C 177.529 0.200 1 1278 115 126 VAL CA C 66.157 0.200 1 1279 115 126 VAL CB C 31.762 0.200 1 1280 115 126 VAL CG1 C 20.756 0.200 2 1281 115 126 VAL CG2 C 23.446 0.200 2 1282 115 126 VAL N N 118.972 0.200 1 1283 116 127 ILE H H 7.869 0.020 1 1284 116 127 ILE HA H 3.727 0.020 1 1285 116 127 ILE HB H 1.751 0.020 1 1286 116 127 ILE HG12 H 1.258 0.020 2 1287 116 127 ILE HG13 H 1.080 0.020 2 1288 116 127 ILE HG2 H 0.549 0.020 1 1289 116 127 ILE HD1 H 0.366 0.020 1 1290 116 127 ILE C C 177.487 0.200 1 1291 116 127 ILE CA C 61.955 0.200 1 1292 116 127 ILE CB C 36.189 0.200 1 1293 116 127 ILE CG1 C 27.513 0.200 1 1294 116 127 ILE CG2 C 17.308 0.200 1 1295 116 127 ILE CD1 C 10.052 0.200 1 1296 116 127 ILE N N 119.617 0.200 1 1297 117 128 LYS H H 8.252 0.020 1 1298 117 128 LYS HA H 3.989 0.020 1 1299 117 128 LYS HB2 H 1.869 0.020 2 1300 117 128 LYS HB3 H 1.970 0.020 2 1301 117 128 LYS C C 178.945 0.200 1 1302 117 128 LYS CA C 59.040 0.200 1 1303 117 128 LYS CB C 32.130 0.200 1 1304 117 128 LYS CG C 25.258 0.200 1 1305 117 128 LYS CD C 29.173 0.200 1 1306 117 128 LYS CE C 42.139 0.200 1 1307 117 128 LYS N N 120.150 0.200 1 1308 118 129 LYS H H 7.511 0.020 1 1309 118 129 LYS HA H 4.097 0.020 1 1310 118 129 LYS HB2 H 2.030 0.020 2 1311 118 129 LYS HB3 H 2.033 0.020 2 1312 118 129 LYS HG2 H 1.478 0.020 1 1313 118 129 LYS HG3 H 1.478 0.020 1 1314 118 129 LYS HD2 H 1.708 0.020 1 1315 118 129 LYS HD3 H 1.708 0.020 1 1316 118 129 LYS HE2 H 2.987 0.020 1 1317 118 129 LYS HE3 H 2.987 0.020 1 1318 118 129 LYS C C 178.644 0.200 1 1319 118 129 LYS CA C 59.000 0.200 1 1320 118 129 LYS CB C 32.636 0.200 1 1321 118 129 LYS CG C 24.907 0.200 1 1322 118 129 LYS CD C 29.257 0.200 1 1323 118 129 LYS CE C 42.262 0.200 1 1324 118 129 LYS N N 117.749 0.200 1 1325 119 130 VAL H H 7.845 0.020 1 1326 119 130 VAL HA H 4.247 0.020 1 1327 119 130 VAL HB H 2.227 0.020 1 1328 119 130 VAL HG1 H 0.966 0.020 2 1329 119 130 VAL HG2 H 0.954 0.020 2 1330 119 130 VAL C C 176.425 0.200 1 1331 119 130 VAL CA C 63.493 0.200 1 1332 119 130 VAL CB C 32.208 0.200 1 1333 119 130 VAL CG1 C 22.188 0.200 2 1334 119 130 VAL CG2 C 20.042 0.200 2 1335 119 130 VAL N N 111.050 0.200 1 1336 120 131 LEU H H 8.154 0.020 1 1337 120 131 LEU HA H 4.558 0.020 1 1338 120 131 LEU HB2 H 1.713 0.020 2 1339 120 131 LEU HB3 H 1.696 0.020 2 1340 120 131 LEU HG H 1.581 0.020 1 1341 120 131 LEU HD1 H 0.736 0.020 2 1342 120 131 LEU HD2 H 0.637 0.020 2 1343 120 131 LEU C C 176.949 0.200 1 1344 120 131 LEU CA C 55.277 0.200 1 1345 120 131 LEU CB C 43.281 0.200 1 1346 120 131 LEU CG C 27.054 0.200 1 1347 120 131 LEU CD1 C 24.279 0.200 2 1348 120 131 LEU CD2 C 25.506 0.200 2 1349 120 131 LEU N N 119.958 0.200 1 1350 121 132 GLY H H 7.718 0.020 1 1351 121 132 GLY HA2 H 3.762 0.020 2 1352 121 132 GLY HA3 H 3.948 0.020 2 1353 121 132 GLY C C 179.140 0.200 1 1354 121 132 GLY CA C 46.449 0.200 1 1355 121 132 GLY N N 114.620 0.200 1 stop_ save_