data_26789 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignments for the response regulator CheY3 from Rhodobacter sphaeroides at pH 7.3 in the absence of Mg2+ ; _BMRB_accession_number 26789 _BMRB_flat_file_name bmr26789.str _Entry_type original _Submission_date 2016-04-26 _Accession_date 2016-04-26 _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" 526 "13C chemical shifts" 421 "15N chemical shifts" 106 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 'CheY3 at pH 7.4' 26776 'CheY3 at pH 7.25 with BeF3-' 26777 'CheY3 at pH 4.5 with BeF3-' 26778 'CheY3 at pH 4.5' 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_ph7.3_nomg _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CheY3_ph7.3_nomg $CheY3_ph7-3_nomg 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_ph7-3_nomg _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CheY3_ph7.3_nomg _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; GSRTVLAVDDSPSVRSMVAM TLREAGYRVIEATDGREGLE KALSEPVDAIITDQNMPNLD GLGFIRAFREHPESKGKPII FLSTDSADTLKQQAREAGAM GWMVKPFTQPQLLAVIKKVL G ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 ARG 4 4 THR 5 5 VAL 6 6 LEU 7 7 ALA 8 8 VAL 9 9 ASP 10 10 ASP 11 11 SER 12 12 PRO 13 13 SER 14 14 VAL 15 15 ARG 16 16 SER 17 17 MET 18 18 VAL 19 19 ALA 20 20 MET 21 21 THR 22 22 LEU 23 23 ARG 24 24 GLU 25 25 ALA 26 26 GLY 27 27 TYR 28 28 ARG 29 29 VAL 30 30 ILE 31 31 GLU 32 32 ALA 33 33 THR 34 34 ASP 35 35 GLY 36 36 ARG 37 37 GLU 38 38 GLY 39 39 LEU 40 40 GLU 41 41 LYS 42 42 ALA 43 43 LEU 44 44 SER 45 45 GLU 46 46 PRO 47 47 VAL 48 48 ASP 49 49 ALA 50 50 ILE 51 51 ILE 52 52 THR 53 53 ASP 54 54 GLN 55 55 ASN 56 56 MET 57 57 PRO 58 58 ASN 59 59 LEU 60 60 ASP 61 61 GLY 62 62 LEU 63 63 GLY 64 64 PHE 65 65 ILE 66 66 ARG 67 67 ALA 68 68 PHE 69 69 ARG 70 70 GLU 71 71 HIS 72 72 PRO 73 73 GLU 74 74 SER 75 75 LYS 76 76 GLY 77 77 LYS 78 78 PRO 79 79 ILE 80 80 ILE 81 81 PHE 82 82 LEU 83 83 SER 84 84 THR 85 85 ASP 86 86 SER 87 87 ALA 88 88 ASP 89 89 THR 90 90 LEU 91 91 LYS 92 92 GLN 93 93 GLN 94 94 ALA 95 95 ARG 96 96 GLU 97 97 ALA 98 98 GLY 99 99 ALA 100 100 MET 101 101 GLY 102 102 TRP 103 103 MET 104 104 VAL 105 105 LYS 106 106 PRO 107 107 PHE 108 108 THR 109 109 GLN 110 110 PRO 111 111 GLN 112 112 LEU 113 113 LEU 114 114 ALA 115 115 VAL 116 116 ILE 117 117 LYS 118 118 LYS 119 119 VAL 120 120 LEU 121 121 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CheY3_ph7-3_nomg a-proteobacteria 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_ph7-3_nomg 'recombinant technology' . Escherichia coli . pQE-80 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CheY3_ph7-3_nomg 0.7 mM '[U-99% 13C; U-99% 15N]' TRIS 50 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % '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_CcpN_Analysis _Saveframe_category software _Name CcpN_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'with cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details 'with cryoprobe' 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 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCA(CO)N_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCA(CO)N' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCANH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_1 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.3 . 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 0.0 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.00 DSS N 15 'methyl protons' ppm 0.0 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 $CcpN_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '3D HCA(CO)N' '3D HNCA' '3D CBCA(CO)NH' '3D CBCANH' '3D HNCO' '3D HN(CA)CO' '3D HBHA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CheY3_ph7.3_nomg _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 SER HA H 4.534 0.020 1 2 2 2 SER HB2 H 3.859 0.020 2 3 2 2 SER HB3 H 3.838 0.020 2 4 2 2 SER C C 174.411 0.200 1 5 2 2 SER CA C 58.342 0.200 1 6 2 2 SER CB C 64.387 0.200 1 7 3 3 ARG H H 8.651 0.020 1 8 3 3 ARG HA H 4.620 0.020 1 9 3 3 ARG HB2 H 1.707 0.020 2 10 3 3 ARG HB3 H 1.872 0.020 2 11 3 3 ARG HD2 H 3.079 0.020 1 12 3 3 ARG C C 175.481 0.200 1 13 3 3 ARG CA C 55.718 0.200 1 14 3 3 ARG CB C 32.338 0.200 1 15 3 3 ARG N N 123.771 0.200 1 16 4 4 THR H H 9.908 0.020 1 17 4 4 THR HA H 5.258 0.020 1 18 4 4 THR HB H 4.085 0.020 1 19 4 4 THR HG2 H 1.031 0.020 1 20 4 4 THR C C 174.127 0.200 1 21 4 4 THR CA C 62.155 0.200 1 22 4 4 THR CB C 70.543 0.200 1 23 4 4 THR CG2 C 21.834 0.200 1 24 4 4 THR N N 119.682 0.200 1 25 5 5 VAL H H 9.413 0.020 1 26 5 5 VAL HA H 4.615 0.020 1 27 5 5 VAL HB H 1.684 0.020 1 28 5 5 VAL HG1 H 0.499 0.020 2 29 5 5 VAL HG2 H 0.495 0.020 2 30 5 5 VAL C C 173.352 0.200 1 31 5 5 VAL CA C 60.071 0.200 1 32 5 5 VAL CB C 34.890 0.200 1 33 5 5 VAL CG1 C 21.158 0.200 2 34 5 5 VAL CG2 C 20.558 0.200 2 35 5 5 VAL N N 128.939 0.200 1 36 6 6 LEU H H 8.212 0.020 1 37 6 6 LEU HA H 5.054 0.020 1 38 6 6 LEU HB2 H 1.137 0.020 2 39 6 6 LEU HB3 H 1.765 0.020 2 40 6 6 LEU HG H 1.312 0.020 1 41 6 6 LEU HD1 H 0.747 0.020 2 42 6 6 LEU HD2 H 0.586 0.020 2 43 6 6 LEU C C 172.878 0.200 1 44 6 6 LEU CA C 52.857 0.200 1 45 6 6 LEU CB C 44.764 0.200 1 46 6 6 LEU CD1 C 27.428 0.200 2 47 6 6 LEU CD2 C 23.457 0.200 2 48 6 6 LEU N N 128.953 0.200 1 49 7 7 ALA H H 9.124 0.020 1 50 7 7 ALA HA H 5.091 0.020 1 51 7 7 ALA HB H 1.034 0.020 1 52 7 7 ALA C C 174.393 0.200 1 53 7 7 ALA CA C 50.216 0.200 1 54 7 7 ALA CB C 20.211 0.200 1 55 7 7 ALA N N 131.604 0.200 1 56 8 8 VAL H H 8.866 0.020 1 57 8 8 VAL HA H 4.526 0.020 1 58 8 8 VAL HB H 2.295 0.020 1 59 8 8 VAL HG1 H 0.579 0.020 2 60 8 8 VAL HG2 H 0.413 0.020 2 61 8 8 VAL C C 173.957 0.200 1 62 8 8 VAL CA C 60.432 0.200 1 63 8 8 VAL CB C 31.934 0.200 1 64 8 8 VAL CG1 C 20.764 0.200 2 65 8 8 VAL CG2 C 22.416 0.200 2 66 8 8 VAL N N 123.797 0.200 1 67 9 9 ASP H H 7.617 0.020 1 68 9 9 ASP HA H 4.467 0.020 1 69 9 9 ASP HB2 H 2.216 0.020 2 70 9 9 ASP HB3 H 2.546 0.020 2 71 9 9 ASP C C 174.978 0.200 1 72 9 9 ASP CA C 54.807 0.200 1 73 9 9 ASP CB C 44.186 0.200 1 74 9 9 ASP N N 123.385 0.200 1 75 10 10 ASP H H 9.146 0.020 1 76 10 10 ASP HA H 4.650 0.020 1 77 10 10 ASP HB2 H 2.870 0.020 2 78 10 10 ASP HB3 H 2.677 0.020 2 79 10 10 ASP C C 176.825 0.200 1 80 10 10 ASP CA C 55.520 0.200 1 81 10 10 ASP CB C 41.604 0.200 1 82 10 10 ASP N N 126.701 0.200 1 83 11 11 SER H H 9.615 0.020 1 84 11 11 SER HA H 4.960 0.020 1 85 11 11 SER HB2 H 3.901 0.020 2 86 11 11 SER HB3 H 4.003 0.020 2 87 11 11 SER CA C 54.297 0.200 1 88 11 11 SER CB C 63.076 0.200 1 89 11 11 SER N N 118.242 0.200 1 90 12 12 PRO HA H 4.108 0.020 1 91 12 12 PRO HB2 H 2.009 0.020 2 92 12 12 PRO HB3 H 2.368 0.020 2 93 12 12 PRO HG2 H 2.165 0.020 2 94 12 12 PRO HG3 H 2.101 0.020 2 95 12 12 PRO HD2 H 4.088 0.020 2 96 12 12 PRO HD3 H 4.315 0.020 2 97 12 12 PRO CA C 64.775 0.200 1 98 12 12 PRO CB C 32.017 0.200 1 99 12 12 PRO CG C 27.447 0.200 1 100 12 12 PRO CD C 51.228 0.200 1 101 13 13 SER HA H 4.197 0.020 1 102 13 13 SER HB2 H 3.786 0.020 2 103 13 13 SER HB3 H 3.788 0.020 2 104 13 13 SER C C 177.449 0.200 1 105 13 13 SER CA C 61.008 0.200 1 106 13 13 SER CB C 62.127 0.200 1 107 13 13 SER N N 113.678 0.200 1 108 14 14 VAL H H 7.562 0.020 1 109 14 14 VAL HA H 3.640 0.020 1 110 14 14 VAL HB H 1.960 0.020 1 111 14 14 VAL HG1 H 0.907 0.020 2 112 14 14 VAL HG2 H 0.848 0.020 2 113 14 14 VAL C C 178.012 0.200 1 114 14 14 VAL CA C 66.074 0.200 1 115 14 14 VAL CB C 32.083 0.200 1 116 14 14 VAL CG1 C 22.389 0.200 2 117 14 14 VAL CG2 C 21.524 0.200 2 118 14 14 VAL N N 125.121 0.200 1 119 15 15 ARG H H 8.139 0.020 1 120 15 15 ARG HA H 3.597 0.020 1 121 15 15 ARG HB2 H 1.836 0.020 2 122 15 15 ARG HB3 H 1.708 0.020 2 123 15 15 ARG HG3 H 1.186 0.020 1 124 15 15 ARG C C 178.138 0.200 1 125 15 15 ARG CA C 61.406 0.200 1 126 15 15 ARG CB C 30.724 0.200 1 127 15 15 ARG CG C 29.333 0.200 1 128 15 15 ARG N N 118.170 0.200 1 129 16 16 SER H H 8.084 0.020 1 130 16 16 SER HA H 4.216 0.020 1 131 16 16 SER HB2 H 3.912 0.020 2 132 16 16 SER HB3 H 3.971 0.020 2 133 16 16 SER C C 176.593 0.200 1 134 16 16 SER CA C 61.424 0.200 1 135 16 16 SER CB C 62.894 0.200 1 136 16 16 SER N N 111.165 0.200 1 137 17 17 MET H H 7.595 0.020 1 138 17 17 MET HA H 4.230 0.020 1 139 17 17 MET HB2 H 2.431 0.020 2 140 17 17 MET HB3 H 2.683 0.020 2 141 17 17 MET HG2 H 2.314 0.020 2 142 17 17 MET HG3 H 2.123 0.020 2 143 17 17 MET C C 179.755 0.200 1 144 17 17 MET CA C 59.268 0.200 1 145 17 17 MET CB C 32.295 0.200 1 146 17 17 MET CG C 32.088 0.200 1 147 17 17 MET N N 122.683 0.200 1 148 18 18 VAL H H 8.727 0.020 1 149 18 18 VAL HA H 3.413 0.020 1 150 18 18 VAL HB H 2.132 0.020 1 151 18 18 VAL HG1 H 1.075 0.020 2 152 18 18 VAL HG2 H 0.725 0.020 2 153 18 18 VAL C C 177.065 0.200 1 154 18 18 VAL CA C 66.518 0.200 1 155 18 18 VAL CB C 31.728 0.200 1 156 18 18 VAL CG1 C 23.214 0.200 2 157 18 18 VAL CG2 C 22.111 0.200 2 158 18 18 VAL N N 123.388 0.200 1 159 19 19 ALA H H 8.806 0.020 1 160 19 19 ALA HA H 3.919 0.020 1 161 19 19 ALA HB H 1.380 0.020 1 162 19 19 ALA C C 179.356 0.200 1 163 19 19 ALA CA C 55.707 0.200 1 164 19 19 ALA CB C 18.170 0.200 1 165 19 19 ALA N N 120.983 0.200 1 166 20 20 MET H H 8.647 0.020 1 167 20 20 MET HA H 4.120 0.020 1 168 20 20 MET HB2 H 2.213 0.020 2 169 20 20 MET HB3 H 2.141 0.020 2 170 20 20 MET HG2 H 2.651 0.020 2 171 20 20 MET HG3 H 2.706 0.020 2 172 20 20 MET C C 178.908 0.200 1 173 20 20 MET CA C 59.042 0.200 1 174 20 20 MET CB C 32.290 0.200 1 175 20 20 MET CG C 31.743 0.200 1 176 20 20 MET N N 116.433 0.200 1 177 21 21 THR H H 7.952 0.020 1 178 21 21 THR HA H 3.884 0.020 1 179 21 21 THR HB H 4.213 0.020 1 180 21 21 THR HG2 H 1.231 0.020 1 181 21 21 THR C C 176.820 0.200 1 182 21 21 THR CA C 66.952 0.200 1 183 21 21 THR CB C 68.730 0.200 1 184 21 21 THR CG2 C 21.759 0.200 1 185 21 21 THR N N 116.192 0.200 1 186 22 22 LEU H H 8.261 0.020 1 187 22 22 LEU HA H 4.137 0.020 1 188 22 22 LEU HB2 H 1.906 0.020 2 189 22 22 LEU HB3 H 1.120 0.020 2 190 22 22 LEU HG H 1.803 0.020 1 191 22 22 LEU HD1 H 0.507 0.020 2 192 22 22 LEU HD2 H 0.416 0.020 2 193 22 22 LEU C C 179.340 0.200 1 194 22 22 LEU CA C 57.505 0.200 1 195 22 22 LEU CB C 40.566 0.200 1 196 22 22 LEU CG C 26.772 0.200 1 197 22 22 LEU CD1 C 26.213 0.200 2 198 22 22 LEU CD2 C 22.506 0.200 2 199 22 22 LEU N N 119.191 0.200 1 200 23 23 ARG H H 8.820 0.020 1 201 23 23 ARG HA H 4.790 0.020 1 202 23 23 ARG HB2 H 1.933 0.020 1 203 23 23 ARG HB3 H 1.933 0.020 1 204 23 23 ARG C C 181.828 0.200 1 205 23 23 ARG CA C 59.862 0.200 1 206 23 23 ARG CB C 30.051 0.200 1 207 23 23 ARG N N 121.879 0.200 1 208 24 24 GLU H H 7.930 0.020 1 209 24 24 GLU HA H 4.086 0.020 1 210 24 24 GLU HB2 H 2.173 0.020 2 211 24 24 GLU HB3 H 2.165 0.020 2 212 24 24 GLU HG2 H 2.478 0.020 2 213 24 24 GLU HG3 H 2.311 0.020 2 214 24 24 GLU C C 177.286 0.200 1 215 24 24 GLU CA C 59.050 0.200 1 216 24 24 GLU CB C 29.305 0.200 1 217 24 24 GLU CG C 36.673 0.200 1 218 24 24 GLU N N 120.818 0.200 1 219 25 25 ALA H H 7.264 0.020 1 220 25 25 ALA HA H 4.480 0.020 1 221 25 25 ALA HB H 1.649 0.020 1 222 25 25 ALA C C 176.691 0.200 1 223 25 25 ALA CA C 51.759 0.200 1 224 25 25 ALA CB C 19.420 0.200 1 225 25 25 ALA N N 119.427 0.200 1 226 26 26 GLY H H 7.730 0.020 1 227 26 26 GLY HA2 H 4.112 0.020 2 228 26 26 GLY HA3 H 3.659 0.020 2 229 26 26 GLY C C 174.554 0.200 1 230 26 26 GLY CA C 45.442 0.200 1 231 26 26 GLY N N 105.903 0.200 1 232 27 27 TYR H H 8.095 0.020 1 233 27 27 TYR HA H 4.605 0.020 1 234 27 27 TYR HB2 H 2.867 0.020 2 235 27 27 TYR HB3 H 2.343 0.020 2 236 27 27 TYR C C 175.949 0.200 1 237 27 27 TYR CA C 58.071 0.200 1 238 27 27 TYR CB C 38.686 0.200 1 239 27 27 TYR N N 120.198 0.200 1 240 28 28 ARG H H 8.799 0.020 1 241 28 28 ARG HA H 4.556 0.020 1 242 28 28 ARG HB2 H 1.869 0.020 2 243 28 28 ARG HB3 H 1.740 0.020 2 244 28 28 ARG HG2 H 1.708 0.020 2 245 28 28 ARG HG3 H 1.365 0.020 2 246 28 28 ARG HD2 H 3.134 0.020 2 247 28 28 ARG HD3 H 3.143 0.020 2 248 28 28 ARG C C 175.435 0.200 1 249 28 28 ARG CA C 55.627 0.200 1 250 28 28 ARG CB C 30.981 0.200 1 251 28 28 ARG CG C 28.470 0.200 1 252 28 28 ARG CD C 43.363 0.200 1 253 28 28 ARG N N 122.694 0.200 1 254 29 29 VAL H H 8.750 0.020 1 255 29 29 VAL HA H 5.333 0.020 1 256 29 29 VAL HB H 1.792 0.020 1 257 29 29 VAL HG1 H 0.917 0.020 2 258 29 29 VAL HG2 H 0.764 0.020 2 259 29 29 VAL C C 175.847 0.200 1 260 29 29 VAL CA C 60.485 0.200 1 261 29 29 VAL CB C 34.861 0.200 1 262 29 29 VAL CG1 C 23.707 0.200 2 263 29 29 VAL CG2 C 21.033 0.200 2 264 29 29 VAL N N 124.780 0.200 1 265 30 30 ILE H H 8.781 0.020 1 266 30 30 ILE HA H 4.437 0.020 1 267 30 30 ILE HB H 1.566 0.020 1 268 30 30 ILE HG12 H 0.865 0.020 2 269 30 30 ILE HG13 H 1.300 0.020 2 270 30 30 ILE HG2 H 0.816 0.020 1 271 30 30 ILE HD1 H 0.652 0.020 1 272 30 30 ILE C C 174.170 0.200 1 273 30 30 ILE CA C 59.650 0.200 1 274 30 30 ILE CB C 40.724 0.200 1 275 30 30 ILE CG1 C 26.267 0.200 1 276 30 30 ILE CG2 C 17.881 0.200 1 277 30 30 ILE CD1 C 13.874 0.200 1 278 30 30 ILE N N 126.795 0.200 1 279 31 31 GLU H H 8.735 0.020 1 280 31 31 GLU HA H 5.221 0.020 1 281 31 31 GLU HB2 H 1.831 0.020 2 282 31 31 GLU HB3 H 1.830 0.020 2 283 31 31 GLU HG2 H 1.925 0.020 2 284 31 31 GLU HG3 H 1.999 0.020 2 285 31 31 GLU C C 175.104 0.200 1 286 31 31 GLU CA C 55.519 0.200 1 287 31 31 GLU CB C 34.491 0.200 1 288 31 31 GLU CG C 37.773 0.200 1 289 31 31 GLU N N 123.818 0.200 1 290 32 32 ALA H H 8.697 0.020 1 291 32 32 ALA HA H 4.702 0.020 1 292 32 32 ALA HB H 1.248 0.020 1 293 32 32 ALA C C 175.835 0.200 1 294 32 32 ALA CA C 50.738 0.200 1 295 32 32 ALA CB C 23.052 0.200 1 296 32 32 ALA N N 121.388 0.200 1 297 33 33 THR H H 8.666 0.020 1 298 33 33 THR HA H 4.411 0.020 1 299 33 33 THR HB H 4.316 0.020 1 300 33 33 THR HG2 H 1.116 0.020 1 301 33 33 THR C C 173.051 0.200 1 302 33 33 THR CA C 62.307 0.200 1 303 33 33 THR CB C 70.046 0.200 1 304 33 33 THR CG2 C 21.204 0.200 1 305 33 33 THR N N 109.538 0.200 1 306 34 34 ASP H H 7.274 0.020 1 307 34 34 ASP HA H 4.875 0.020 1 308 34 34 ASP HB2 H 2.869 0.020 2 309 34 34 ASP HB3 H 3.287 0.020 2 310 34 34 ASP C C 176.343 0.200 1 311 34 34 ASP CA C 53.217 0.200 1 312 34 34 ASP CB C 42.968 0.200 1 313 34 34 ASP N N 115.003 0.200 1 314 35 35 GLY HA2 H 3.928 0.020 2 315 35 35 GLY HA3 H 3.444 0.020 2 316 35 35 GLY C C 174.616 0.200 1 317 35 35 GLY CA C 47.627 0.200 1 318 36 36 ARG H H 8.288 0.020 1 319 36 36 ARG HA H 4.012 0.020 1 320 36 36 ARG HB2 H 1.976 0.020 1 321 36 36 ARG C C 178.878 0.200 1 322 36 36 ARG CA C 58.904 0.200 1 323 36 36 ARG CB C 29.443 0.200 1 324 36 36 ARG N N 123.412 0.200 1 325 37 37 GLU H H 8.733 0.020 1 326 37 37 GLU HA H 4.035 0.020 1 327 37 37 GLU HB2 H 2.021 0.020 2 328 37 37 GLU HB3 H 2.010 0.020 2 329 37 37 GLU HG2 H 2.423 0.020 2 330 37 37 GLU HG3 H 2.138 0.020 2 331 37 37 GLU C C 179.246 0.200 1 332 37 37 GLU CA C 58.824 0.200 1 333 37 37 GLU CB C 30.386 0.200 1 334 37 37 GLU CG C 36.527 0.200 1 335 37 37 GLU N N 122.710 0.200 1 336 38 38 GLY H H 8.631 0.020 1 337 38 38 GLY HA2 H 3.185 0.020 2 338 38 38 GLY HA3 H 2.968 0.020 2 339 38 38 GLY C C 173.435 0.200 1 340 38 38 GLY CA C 47.665 0.200 1 341 38 38 GLY N N 105.979 0.200 1 342 39 39 LEU H H 7.766 0.020 1 343 39 39 LEU HA H 3.870 0.020 1 344 39 39 LEU HB2 H 1.907 0.020 2 345 39 39 LEU HB3 H 1.501 0.020 2 346 39 39 LEU HG H 1.625 0.020 1 347 39 39 LEU HD1 H 0.852 0.020 2 348 39 39 LEU HD2 H 0.849 0.020 2 349 39 39 LEU C C 177.215 0.200 1 350 39 39 LEU CA C 58.346 0.200 1 351 39 39 LEU CB C 41.813 0.200 1 352 39 39 LEU CG C 26.618 0.200 1 353 39 39 LEU CD1 C 25.781 0.200 2 354 39 39 LEU CD2 C 23.178 0.200 2 355 39 39 LEU N N 123.231 0.200 1 356 40 40 GLU H H 7.526 0.020 1 357 40 40 GLU HA H 3.870 0.020 1 358 40 40 GLU HB2 H 2.074 0.020 2 359 40 40 GLU HB3 H 2.080 0.020 2 360 40 40 GLU HG2 H 2.356 0.020 2 361 40 40 GLU HG3 H 2.142 0.020 2 362 40 40 GLU C C 180.968 0.200 1 363 40 40 GLU CA C 59.424 0.200 1 364 40 40 GLU CB C 29.428 0.200 1 365 40 40 GLU CG C 36.194 0.200 1 366 40 40 GLU N N 116.498 0.200 1 367 41 41 LYS H H 8.279 0.020 1 368 41 41 LYS HA H 4.032 0.020 1 369 41 41 LYS HB2 H 1.848 0.020 2 370 41 41 LYS HB3 H 1.496 0.020 2 371 41 41 LYS C C 177.934 0.200 1 372 41 41 LYS CA C 59.384 0.200 1 373 41 41 LYS CB C 32.967 0.200 1 374 41 41 LYS N N 119.094 0.200 1 375 42 42 ALA H H 8.475 0.020 1 376 42 42 ALA HA H 3.865 0.020 1 377 42 42 ALA HB H 1.090 0.020 1 378 42 42 ALA C C 177.592 0.200 1 379 42 42 ALA CA C 54.412 0.200 1 380 42 42 ALA CB C 18.196 0.200 1 381 42 42 ALA N N 120.612 0.200 1 382 43 43 LEU H H 7.419 0.020 1 383 43 43 LEU HA H 4.347 0.020 1 384 43 43 LEU HB2 H 1.695 0.020 2 385 43 43 LEU HB3 H 1.420 0.020 2 386 43 43 LEU HG H 1.776 0.020 1 387 43 43 LEU HD1 H 0.545 0.020 2 388 43 43 LEU HD2 H 0.468 0.020 2 389 43 43 LEU C C 178.270 0.200 1 390 43 43 LEU CA C 55.017 0.200 1 391 43 43 LEU CB C 42.228 0.200 1 392 43 43 LEU CG C 26.388 0.200 1 393 43 43 LEU CD1 C 22.338 0.200 2 394 43 43 LEU CD2 C 24.542 0.200 2 395 43 43 LEU N N 112.310 0.200 1 396 44 44 SER H H 7.759 0.020 1 397 44 44 SER HA H 4.537 0.020 1 398 44 44 SER HB2 H 3.875 0.020 2 399 44 44 SER HB3 H 3.992 0.020 2 400 44 44 SER C C 173.757 0.200 1 401 44 44 SER CA C 59.564 0.200 1 402 44 44 SER CB C 65.157 0.200 1 403 44 44 SER N N 113.663 0.200 1 404 45 45 GLU H H 8.042 0.020 1 405 45 45 GLU HA H 4.835 0.020 1 406 45 45 GLU HB2 H 1.910 0.020 2 407 45 45 GLU HB3 H 1.886 0.020 2 408 45 45 GLU HG2 H 2.235 0.020 2 409 45 45 GLU HG3 H 2.010 0.020 2 410 45 45 GLU CA C 53.736 0.200 1 411 45 45 GLU CB C 30.547 0.200 1 412 45 45 GLU CG C 35.518 0.200 1 413 45 45 GLU N N 122.496 0.200 1 414 46 46 PRO HA H 4.566 0.020 1 415 46 46 PRO HB2 H 2.056 0.020 2 416 46 46 PRO HB3 H 2.088 0.020 2 417 46 46 PRO HD3 H 3.730 0.020 1 418 46 46 PRO C C 176.226 0.200 1 419 46 46 PRO CA C 62.973 0.200 1 420 46 46 PRO CB C 30.302 0.200 1 421 47 47 VAL H H 8.083 0.020 1 422 47 47 VAL HA H 4.073 0.020 1 423 47 47 VAL HB H 2.013 0.020 1 424 47 47 VAL HG1 H 0.824 0.020 2 425 47 47 VAL HG2 H 0.820 0.020 2 426 47 47 VAL C C 174.383 0.200 1 427 47 47 VAL CA C 61.028 0.200 1 428 47 47 VAL CB C 34.603 0.200 1 429 47 47 VAL CG1 C 23.041 0.200 2 430 47 47 VAL CG2 C 20.314 0.200 2 431 47 47 VAL N N 119.577 0.200 1 432 48 48 ASP H H 9.230 0.020 1 433 48 48 ASP HA H 4.926 0.020 1 434 48 48 ASP HB2 H 2.637 0.020 2 435 48 48 ASP HB3 H 2.758 0.020 2 436 48 48 ASP C C 175.327 0.200 1 437 48 48 ASP CA C 55.860 0.200 1 438 48 48 ASP CB C 43.568 0.200 1 439 48 48 ASP N N 121.546 0.200 1 440 49 49 ALA H H 7.742 0.020 1 441 49 49 ALA HA H 4.778 0.020 1 442 49 49 ALA HB H 1.216 0.020 1 443 49 49 ALA C C 174.458 0.200 1 444 49 49 ALA CA C 51.360 0.200 1 445 49 49 ALA CB C 22.773 0.200 1 446 49 49 ALA N N 116.389 0.200 1 447 50 50 ILE H H 8.349 0.020 1 448 50 50 ILE HA H 4.876 0.020 1 449 50 50 ILE HB H 1.498 0.020 1 450 50 50 ILE HG12 H 1.238 0.020 2 451 50 50 ILE HG13 H 0.826 0.020 2 452 50 50 ILE HG2 H 0.588 0.020 1 453 50 50 ILE HD1 H 0.291 0.020 1 454 50 50 ILE C C 173.442 0.200 1 455 50 50 ILE CA C 60.149 0.200 1 456 50 50 ILE CB C 42.345 0.200 1 457 50 50 ILE CG1 C 28.810 0.200 1 458 50 50 ILE CG2 C 18.009 0.200 1 459 50 50 ILE CD1 C 14.858 0.200 1 460 50 50 ILE N N 119.824 0.200 1 461 51 51 ILE H H 9.256 0.020 1 462 51 51 ILE HA H 4.947 0.020 1 463 51 51 ILE HB H 1.431 0.020 1 464 51 51 ILE HG12 H 1.299 0.020 2 465 51 51 ILE HG13 H 0.647 0.020 2 466 51 51 ILE HG2 H 0.626 0.020 1 467 51 51 ILE HD1 H 0.514 0.020 1 468 51 51 ILE C C 173.988 0.200 1 469 51 51 ILE CA C 59.517 0.200 1 470 51 51 ILE CB C 40.673 0.200 1 471 51 51 ILE CG1 C 27.277 0.200 1 472 51 51 ILE CG2 C 17.134 0.200 1 473 51 51 ILE CD1 C 15.129 0.200 1 474 51 51 ILE N N 127.564 0.200 1 475 52 52 THR H H 8.800 0.020 1 476 52 52 THR HA H 5.587 0.020 1 477 52 52 THR HB H 3.474 0.020 1 478 52 52 THR HG2 H 0.673 0.020 1 479 52 52 THR C C 171.793 0.200 1 480 52 52 THR CA C 58.112 0.200 1 481 52 52 THR CB C 70.883 0.200 1 482 52 52 THR CG2 C 19.524 0.200 1 483 52 52 THR N N 119.791 0.200 1 484 53 53 ASP H H 7.731 0.020 1 485 53 53 ASP HA H 4.919 0.020 1 486 53 53 ASP HB2 H 2.559 0.020 2 487 53 53 ASP HB3 H 2.998 0.020 2 488 53 53 ASP CA C 54.147 0.200 1 489 53 53 ASP N N 126.539 0.200 1 490 55 55 ASN HA H 5.043 0.020 1 491 55 55 ASN HB2 H 2.749 0.020 2 492 55 55 ASN HB3 H 2.917 0.020 2 493 55 55 ASN CA C 53.169 0.200 1 494 55 55 ASN CB C 38.980 0.200 1 495 57 57 PRO HA H 4.359 0.020 1 496 57 57 PRO HB2 H 1.916 0.020 2 497 57 57 PRO HB3 H 2.293 0.020 2 498 57 57 PRO C C 177.284 0.200 1 499 57 57 PRO CA C 62.925 0.200 1 500 57 57 PRO CB C 32.626 0.200 1 501 58 58 ASN H H 8.727 0.020 1 502 58 58 ASN N N 114.331 0.200 1 503 59 59 LEU HA H 4.416 0.020 1 504 59 59 LEU HB2 H 1.575 0.020 2 505 59 59 LEU HB3 H 1.337 0.020 2 506 59 59 LEU HD1 H 0.754 0.020 2 507 59 59 LEU HD2 H 0.927 0.020 2 508 59 59 LEU CA C 55.826 0.200 1 509 59 59 LEU CB C 43.664 0.200 1 510 59 59 LEU CD1 C 23.629 0.200 2 511 59 59 LEU CD2 C 25.720 0.200 2 512 60 60 ASP HA H 4.567 0.020 1 513 60 60 ASP HB2 H 2.923 0.020 2 514 60 60 ASP HB3 H 3.540 0.020 2 515 60 60 ASP C C 175.257 0.200 1 516 60 60 ASP CA C 53.171 0.200 1 517 60 60 ASP CB C 40.590 0.200 1 518 61 61 GLY H H 8.594 0.020 1 519 61 61 GLY CA C 48.783 0.200 1 520 61 61 GLY N N 107.046 0.200 1 521 62 62 LEU HA H 4.189 0.020 1 522 62 62 LEU HB2 H 1.488 0.020 2 523 62 62 LEU HB3 H 1.869 0.020 2 524 62 62 LEU HG H 1.804 0.020 1 525 62 62 LEU HD1 H 0.670 0.020 2 526 62 62 LEU HD2 H 0.894 0.020 2 527 62 62 LEU C C 179.216 0.200 1 528 62 62 LEU CA C 58.119 0.200 1 529 62 62 LEU CB C 41.556 0.200 1 530 62 62 LEU CG C 27.139 0.200 1 531 62 62 LEU CD1 C 23.463 0.200 2 532 62 62 LEU CD2 C 25.025 0.200 2 533 63 63 GLY H H 8.647 0.020 1 534 63 63 GLY HA2 H 3.775 0.020 2 535 63 63 GLY HA3 H 3.834 0.020 2 536 63 63 GLY CA C 47.190 0.200 1 537 63 63 GLY N N 109.237 0.200 1 538 64 64 PHE HA H 4.359 0.020 1 539 64 64 PHE HB2 H 3.565 0.020 2 540 64 64 PHE HB3 H 3.175 0.020 2 541 64 64 PHE C C 176.295 0.200 1 542 64 64 PHE CA C 60.005 0.200 1 543 64 64 PHE CB C 38.785 0.200 1 544 65 65 ILE H H 8.580 0.020 1 545 65 65 ILE HA H 3.441 0.020 1 546 65 65 ILE HB H 2.032 0.020 1 547 65 65 ILE HG12 H 1.808 0.020 2 548 65 65 ILE HG13 H 1.306 0.020 2 549 65 65 ILE HG2 H 0.938 0.020 1 550 65 65 ILE HD1 H 0.549 0.020 1 551 65 65 ILE C C 177.640 0.200 1 552 65 65 ILE CA C 65.155 0.200 1 553 65 65 ILE CB C 37.040 0.200 1 554 65 65 ILE CG1 C 28.703 0.200 1 555 65 65 ILE CG2 C 18.121 0.200 1 556 65 65 ILE CD1 C 12.764 0.200 1 557 65 65 ILE N N 119.812 0.200 1 558 66 66 ARG H H 8.355 0.020 1 559 66 66 ARG HA H 3.976 0.020 1 560 66 66 ARG HB2 H 1.892 0.020 1 561 66 66 ARG HB3 H 1.892 0.020 1 562 66 66 ARG C C 178.935 0.200 1 563 66 66 ARG CA C 60.008 0.200 1 564 66 66 ARG CB C 30.254 0.200 1 565 66 66 ARG N N 118.745 0.200 1 566 67 67 ALA H H 7.923 0.020 1 567 67 67 ALA HA H 4.213 0.020 1 568 67 67 ALA HB H 1.568 0.020 1 569 67 67 ALA C C 180.964 0.200 1 570 67 67 ALA CA C 54.691 0.200 1 571 67 67 ALA CB C 19.015 0.200 1 572 67 67 ALA N N 120.248 0.200 1 573 68 68 PHE H H 9.050 0.020 1 574 68 68 PHE HA H 4.262 0.020 1 575 68 68 PHE HB2 H 2.894 0.020 1 576 68 68 PHE HB3 H 2.894 0.020 1 577 68 68 PHE C C 177.563 0.200 1 578 68 68 PHE CA C 60.293 0.200 1 579 68 68 PHE CB C 39.842 0.200 1 580 68 68 PHE N N 120.274 0.200 1 581 69 69 ARG H H 8.316 0.020 1 582 69 69 ARG HA H 4.199 0.020 1 583 69 69 ARG C C 176.805 0.200 1 584 69 69 ARG CA C 57.502 0.200 1 585 69 69 ARG CB C 29.346 0.200 1 586 69 69 ARG N N 115.227 0.200 1 587 70 70 GLU H H 7.225 0.020 1 588 70 70 GLU HA H 4.094 0.020 1 589 70 70 GLU HB2 H 2.002 0.020 2 590 70 70 GLU HB3 H 1.921 0.020 2 591 70 70 GLU HG2 H 2.235 0.020 2 592 70 70 GLU HG3 H 2.529 0.020 2 593 70 70 GLU C C 176.760 0.200 1 594 70 70 GLU CA C 57.221 0.200 1 595 70 70 GLU CB C 29.868 0.200 1 596 70 70 GLU CG C 36.317 0.200 1 597 70 70 GLU N N 116.923 0.200 1 598 71 71 HIS H H 7.958 0.020 1 599 71 71 HIS HA H 4.735 0.020 1 600 71 71 HIS HB2 H 3.375 0.020 2 601 71 71 HIS HB3 H 3.053 0.020 2 602 71 71 HIS CA C 54.312 0.200 1 603 71 71 HIS CB C 30.113 0.200 1 604 71 71 HIS N N 120.275 0.200 1 605 72 72 PRO HA H 4.294 0.020 1 606 72 72 PRO HB2 H 2.333 0.020 2 607 72 72 PRO HB3 H 1.971 0.020 2 608 72 72 PRO HG2 H 2.076 0.020 1 609 72 72 PRO HG3 H 2.076 0.020 1 610 72 72 PRO C C 178.466 0.200 1 611 72 72 PRO CA C 65.079 0.200 1 612 72 72 PRO CB C 31.761 0.200 1 613 72 72 PRO CG C 27.483 0.200 1 614 72 72 PRO N N 141.242 0.200 1 615 73 73 GLU H H 9.976 0.020 1 616 73 73 GLU HA H 4.161 0.020 1 617 73 73 GLU C C 176.573 0.200 1 618 73 73 GLU CA C 58.983 0.200 1 619 73 73 GLU N N 119.546 0.200 1 620 74 74 SER H H 7.659 0.020 1 621 74 74 SER HA H 3.732 0.020 1 622 74 74 SER HB2 H 2.493 0.020 2 623 74 74 SER HB3 H 3.040 0.020 2 624 74 74 SER C C 175.928 0.200 1 625 74 74 SER CA C 59.290 0.200 1 626 74 74 SER CB C 63.716 0.200 1 627 74 74 SER N N 112.679 0.200 1 628 75 75 LYS H H 7.374 0.020 1 629 75 75 LYS HA H 3.977 0.020 1 630 75 75 LYS HB2 H 1.829 0.020 1 631 75 75 LYS HB3 H 1.829 0.020 1 632 75 75 LYS CA C 58.340 0.200 1 633 75 75 LYS CB C 31.892 0.200 1 634 75 75 LYS N N 123.855 0.200 1 635 76 76 GLY HA2 H 3.828 0.020 2 636 76 76 GLY HA3 H 4.080 0.020 2 637 76 76 GLY C C 174.494 0.200 1 638 76 76 GLY CA C 45.609 0.200 1 639 76 76 GLY N N 112.870 0.200 1 640 77 77 LYS H H 7.487 0.020 1 641 77 77 LYS C C 174.131 0.200 1 642 77 77 LYS CA C 53.205 0.200 1 643 77 77 LYS N N 120.665 0.200 1 644 78 78 PRO HA H 4.494 0.020 1 645 78 78 PRO HB2 H 2.292 0.020 2 646 78 78 PRO HB3 H 1.627 0.020 2 647 78 78 PRO HG2 H 2.095 0.020 2 648 78 78 PRO HG3 H 2.032 0.020 2 649 78 78 PRO C C 175.156 0.200 1 650 78 78 PRO CA C 63.156 0.200 1 651 78 78 PRO CB C 33.448 0.200 1 652 78 78 PRO CG C 27.651 0.200 1 653 79 79 ILE H H 8.250 0.020 1 654 79 79 ILE HA H 4.992 0.020 1 655 79 79 ILE HB H 1.598 0.020 1 656 79 79 ILE HG12 H 1.786 0.020 1 657 79 79 ILE HG2 H 0.673 0.020 1 658 79 79 ILE HD1 H 0.939 0.020 1 659 79 79 ILE C C 175.268 0.200 1 660 79 79 ILE CA C 59.438 0.200 1 661 79 79 ILE CB C 41.337 0.200 1 662 79 79 ILE CG1 C 28.042 0.200 1 663 79 79 ILE CG2 C 17.954 0.200 1 664 79 79 ILE CD1 C 14.780 0.200 1 665 79 79 ILE N N 121.236 0.200 1 666 80 80 ILE H H 9.313 0.020 1 667 80 80 ILE HA H 4.293 0.020 1 668 80 80 ILE HB H 1.600 0.020 1 669 80 80 ILE HG12 H 1.288 0.020 2 670 80 80 ILE HG13 H 0.688 0.020 2 671 80 80 ILE HG2 H 0.449 0.020 1 672 80 80 ILE HD1 H 0.542 0.020 1 673 80 80 ILE C C 173.455 0.200 1 674 80 80 ILE CA C 59.398 0.200 1 675 80 80 ILE CB C 40.020 0.200 1 676 80 80 ILE CG1 C 28.249 0.200 1 677 80 80 ILE CG2 C 17.376 0.200 1 678 80 80 ILE CD1 C 13.989 0.200 1 679 80 80 ILE N N 128.015 0.200 1 680 81 81 PHE H H 8.257 0.020 1 681 81 81 PHE HA H 5.271 0.020 1 682 81 81 PHE HB2 H 2.816 0.020 2 683 81 81 PHE HB3 H 3.063 0.020 2 684 81 81 PHE CA C 55.865 0.200 1 685 81 81 PHE CB C 42.725 0.200 1 686 81 81 PHE N N 128.571 0.200 1 687 82 82 LEU HA H 5.149 0.020 1 688 82 82 LEU HB2 H 1.726 0.020 2 689 82 82 LEU HB3 H 1.139 0.020 2 690 82 82 LEU HG H 1.336 0.020 1 691 82 82 LEU HD1 H 0.383 0.020 2 692 82 82 LEU HD2 H 0.700 0.020 2 693 82 82 LEU CA C 52.211 0.200 1 694 82 82 LEU CB C 44.182 0.200 1 695 82 82 LEU CG C 26.807 0.200 1 696 82 82 LEU CD1 C 24.134 0.200 2 697 82 82 LEU CD2 C 25.403 0.200 2 698 83 83 SER C C 175.097 0.200 1 699 84 84 THR H H 8.846 0.020 1 700 84 84 THR HA H 4.569 0.020 1 701 84 84 THR HB H 4.408 0.020 1 702 84 84 THR HG2 H 1.300 0.020 1 703 84 84 THR C C 174.527 0.200 1 704 84 84 THR CA C 63.017 0.200 1 705 84 84 THR CB C 69.332 0.200 1 706 84 84 THR CG2 C 22.519 0.200 1 707 84 84 THR N N 117.797 0.200 1 708 85 85 ASP H H 8.359 0.020 1 709 85 85 ASP HA H 4.794 0.020 1 710 85 85 ASP HB2 H 2.594 0.020 2 711 85 85 ASP HB3 H 2.829 0.020 2 712 85 85 ASP C C 175.361 0.200 1 713 85 85 ASP CA C 53.815 0.200 1 714 85 85 ASP CB C 42.732 0.200 1 715 85 85 ASP N N 122.599 0.200 1 716 86 86 SER H H 8.486 0.020 1 717 86 86 SER HA H 4.547 0.020 1 718 86 86 SER HB2 H 3.949 0.020 2 719 86 86 SER HB3 H 4.205 0.020 2 720 86 86 SER C C 174.383 0.200 1 721 86 86 SER CA C 58.000 0.200 1 722 86 86 SER CB C 64.364 0.200 1 723 86 86 SER N N 116.449 0.200 1 724 87 87 ALA H H 8.348 0.020 1 725 87 87 ALA HA H 4.101 0.020 1 726 87 87 ALA HB H 1.508 0.020 1 727 87 87 ALA C C 178.487 0.200 1 728 87 87 ALA CA C 53.748 0.200 1 729 87 87 ALA CB C 19.188 0.200 1 730 87 87 ALA N N 125.670 0.200 1 731 88 88 ASP HA H 4.212 0.020 1 732 88 88 ASP HB2 H 2.592 0.020 1 733 88 88 ASP HB3 H 2.592 0.020 1 734 88 88 ASP C C 176.328 0.200 1 735 88 88 ASP CA C 57.196 0.200 1 736 88 88 ASP CB C 40.672 0.200 1 737 89 89 THR HA H 3.926 0.020 1 738 89 89 THR HB H 4.112 0.020 1 739 89 89 THR HG2 H 1.188 0.020 1 740 89 89 THR CA C 65.000 0.200 1 741 89 89 THR CB C 68.414 0.200 1 742 89 89 THR CG2 C 21.917 0.200 1 743 90 90 LEU H H 7.455 0.020 1 744 90 90 LEU HA H 4.164 0.020 1 745 90 90 LEU HB2 H 1.747 0.020 1 746 90 90 LEU HB3 H 1.747 0.020 1 747 90 90 LEU HG H 1.662 0.020 1 748 90 90 LEU HD1 H 1.069 0.020 1 749 90 90 LEU HD2 H 1.069 0.020 1 750 90 90 LEU C C 177.907 0.200 1 751 90 90 LEU CA C 57.338 0.200 1 752 90 90 LEU CB C 41.269 0.200 1 753 90 90 LEU CG C 27.480 0.200 1 754 90 90 LEU CD1 C 24.603 0.200 1 755 90 90 LEU CD2 C 24.603 0.200 1 756 90 90 LEU N N 123.875 0.200 1 757 91 91 LYS H H 7.304 0.020 1 758 91 91 LYS HA H 2.589 0.020 1 759 91 91 LYS HB2 H 0.748 0.020 2 760 91 91 LYS HB3 H 1.294 0.020 2 761 91 91 LYS C C 178.858 0.200 1 762 91 91 LYS CA C 59.372 0.200 1 763 91 91 LYS CB C 31.910 0.200 1 764 91 91 LYS N N 120.689 0.200 1 765 92 92 GLN H H 7.691 0.020 1 766 92 92 GLN HA H 3.873 0.020 1 767 92 92 GLN HB2 H 2.030 0.020 2 768 92 92 GLN HB3 H 2.034 0.020 2 769 92 92 GLN HG2 H 2.312 0.020 1 770 92 92 GLN HG3 H 2.312 0.020 1 771 92 92 GLN HE21 H 7.696 0.020 1 772 92 92 GLN HE22 H 6.762 0.020 1 773 92 92 GLN C C 178.300 0.200 1 774 92 92 GLN CA C 58.417 0.200 1 775 92 92 GLN CB C 27.745 0.200 1 776 92 92 GLN CG C 32.939 0.200 1 777 92 92 GLN N N 118.082 0.200 1 778 92 92 GLN NE2 N 112.670 0.200 1 779 93 93 GLN H H 7.973 0.020 1 780 93 93 GLN HA H 3.937 0.020 1 781 93 93 GLN HB2 H 2.160 0.020 2 782 93 93 GLN HB3 H 1.952 0.020 2 783 93 93 GLN HG2 H 2.275 0.020 2 784 93 93 GLN HG3 H 2.548 0.020 2 785 93 93 GLN HE21 H 7.265 0.020 1 786 93 93 GLN HE22 H 6.773 0.020 1 787 93 93 GLN C C 178.987 0.200 1 788 93 93 GLN CA C 58.945 0.200 1 789 93 93 GLN CB C 29.246 0.200 1 790 93 93 GLN CG C 34.549 0.200 1 791 93 93 GLN N N 119.757 0.200 1 792 93 93 GLN NE2 N 110.868 0.200 1 793 94 94 ALA H H 8.455 0.020 1 794 94 94 ALA HA H 3.653 0.020 1 795 94 94 ALA HB H 1.076 0.020 1 796 94 94 ALA C C 178.887 0.200 1 797 94 94 ALA CA C 55.157 0.200 1 798 94 94 ALA CB C 17.666 0.200 1 799 94 94 ALA N N 122.164 0.200 1 800 95 95 ARG H H 7.735 0.020 1 801 95 95 ARG HA H 4.162 0.020 1 802 95 95 ARG HB2 H 1.865 0.020 2 803 95 95 ARG HB3 H 1.875 0.020 2 804 95 95 ARG C C 180.670 0.200 1 805 95 95 ARG CA C 59.003 0.200 1 806 95 95 ARG CB C 29.648 0.200 1 807 95 95 ARG N N 119.111 0.200 1 808 96 96 GLU H H 8.359 0.020 1 809 96 96 GLU HA H 3.941 0.020 1 810 96 96 GLU HB2 H 2.030 0.020 2 811 96 96 GLU HB3 H 2.023 0.020 2 812 96 96 GLU C C 177.987 0.200 1 813 96 96 GLU CA C 59.005 0.200 1 814 96 96 GLU CB C 29.308 0.200 1 815 96 96 GLU N N 121.154 0.200 1 816 97 97 ALA H H 7.783 0.020 1 817 97 97 ALA HA H 4.228 0.020 1 818 97 97 ALA HB H 1.434 0.020 1 819 97 97 ALA C C 176.928 0.200 1 820 97 97 ALA CA C 52.787 0.200 1 821 97 97 ALA CB C 19.228 0.200 1 822 97 97 ALA N N 119.512 0.200 1 823 98 98 GLY H H 7.528 0.020 1 824 98 98 GLY HA2 H 3.689 0.020 2 825 98 98 GLY HA3 H 4.242 0.020 2 826 98 98 GLY C C 174.779 0.200 1 827 98 98 GLY CA C 44.906 0.200 1 828 98 98 GLY N N 102.645 0.200 1 829 99 99 ALA H H 8.303 0.020 1 830 99 99 ALA HA H 4.336 0.020 1 831 99 99 ALA HB H 1.217 0.020 1 832 99 99 ALA C C 177.005 0.200 1 833 99 99 ALA CA C 52.777 0.200 1 834 99 99 ALA CB C 18.956 0.200 1 835 99 99 ALA N N 123.484 0.200 1 836 100 100 MET H H 8.931 0.020 1 837 100 100 MET HA H 4.643 0.020 1 838 100 100 MET HB2 H 1.869 0.020 2 839 100 100 MET HB3 H 2.160 0.020 2 840 100 100 MET HG2 H 2.841 0.020 2 841 100 100 MET HG3 H 2.699 0.020 2 842 100 100 MET C C 176.050 0.200 1 843 100 100 MET CA C 55.601 0.200 1 844 100 100 MET CB C 34.368 0.200 1 845 100 100 MET CG C 32.815 0.200 1 846 100 100 MET N N 122.062 0.200 1 847 101 101 GLY H H 7.955 0.020 1 848 101 101 GLY HA2 H 3.357 0.020 2 849 101 101 GLY HA3 H 4.434 0.020 2 850 101 101 GLY CA C 44.551 0.200 1 851 101 101 GLY N N 104.850 0.200 1 852 102 102 TRP HA H 5.597 0.020 1 853 102 102 TRP HB2 H 3.128 0.020 1 854 102 102 TRP HB3 H 3.128 0.020 1 855 102 102 TRP HE1 H 10.088 0.020 1 856 102 102 TRP CA C 56.718 0.200 1 857 102 102 TRP CB C 31.692 0.200 1 858 102 102 TRP NE1 N 129.543 0.200 1 859 103 103 MET HA H 4.397 0.020 1 860 103 103 MET HB2 H 1.508 0.020 2 861 103 103 MET HB3 H 1.674 0.020 2 862 103 103 MET HG2 H 1.930 0.020 2 863 103 103 MET HG3 H 2.118 0.020 2 864 103 103 MET C C 172.788 0.200 1 865 103 103 MET CA C 55.024 0.200 1 866 103 103 MET CB C 37.107 0.200 1 867 103 103 MET CG C 31.221 0.200 1 868 104 104 VAL H H 8.048 0.020 1 869 104 104 VAL HA H 4.534 0.020 1 870 104 104 VAL HB H 1.889 0.020 1 871 104 104 VAL HG1 H 0.909 0.020 1 872 104 104 VAL HG2 H 0.909 0.020 1 873 104 104 VAL C C 175.937 0.200 1 874 104 104 VAL CA C 60.646 0.200 1 875 104 104 VAL CB C 33.273 0.200 1 876 104 104 VAL CG1 C 21.625 0.200 1 877 104 104 VAL CG2 C 21.625 0.200 1 878 104 104 VAL N N 122.400 0.200 1 879 105 105 LYS H H 8.203 0.020 1 880 105 105 LYS HA H 4.441 0.020 1 881 105 105 LYS CA C 53.935 0.200 1 882 105 105 LYS N N 123.610 0.200 1 883 106 106 PRO HA H 4.438 0.020 1 884 106 106 PRO HB2 H 1.915 0.020 2 885 106 106 PRO HB3 H 2.218 0.020 2 886 106 106 PRO HG2 H 1.879 0.020 1 887 106 106 PRO HG3 H 1.879 0.020 1 888 106 106 PRO HD2 H 3.450 0.020 2 889 106 106 PRO HD3 H 3.591 0.020 2 890 106 106 PRO C C 174.706 0.200 1 891 106 106 PRO CA C 62.335 0.200 1 892 106 106 PRO CB C 34.648 0.200 1 893 106 106 PRO CG C 24.745 0.200 1 894 106 106 PRO CD C 50.173 0.200 1 895 106 106 PRO N N 135.134 0.200 1 896 107 107 PHE H H 7.595 0.020 1 897 107 107 PHE HA H 5.427 0.020 1 898 107 107 PHE HB2 H 3.220 0.020 2 899 107 107 PHE HB3 H 3.288 0.020 2 900 107 107 PHE C C 174.709 0.200 1 901 107 107 PHE CA C 54.190 0.200 1 902 107 107 PHE CB C 41.181 0.200 1 903 107 107 PHE N N 117.113 0.200 1 904 108 108 THR H H 8.472 0.020 1 905 108 108 THR HA H 4.642 0.020 1 906 108 108 THR HB H 4.581 0.020 1 907 108 108 THR HG2 H 1.207 0.020 1 908 108 108 THR C C 175.533 0.200 1 909 108 108 THR CA C 59.511 0.200 1 910 108 108 THR CB C 71.458 0.200 1 911 108 108 THR CG2 C 21.486 0.200 1 912 108 108 THR N N 110.312 0.200 1 913 109 109 GLN H H 9.349 0.020 1 914 109 109 GLN HA H 4.155 0.020 1 915 109 109 GLN HB2 H 2.270 0.020 2 916 109 109 GLN HB3 H 2.211 0.020 2 917 109 109 GLN HG2 H 2.550 0.020 2 918 109 109 GLN HG3 H 2.552 0.020 2 919 109 109 GLN HE21 H 7.616 0.020 1 920 109 109 GLN HE22 H 7.064 0.020 1 921 109 109 GLN C C 175.165 0.200 1 922 109 109 GLN CA C 61.831 0.200 1 923 109 109 GLN CB C 26.280 0.200 1 924 109 109 GLN CG C 34.669 0.200 1 925 109 109 GLN N N 120.252 0.200 1 926 109 109 GLN NE2 N 113.082 0.200 1 927 110 110 PRO HA H 4.249 0.020 1 928 110 110 PRO HB2 H 2.345 0.020 2 929 110 110 PRO HB3 H 1.791 0.020 2 930 110 110 PRO HG2 H 2.115 0.020 2 931 110 110 PRO HG3 H 2.000 0.020 2 932 110 110 PRO C C 180.209 0.200 1 933 110 110 PRO CA C 65.969 0.200 1 934 110 110 PRO CB C 31.318 0.200 1 935 110 110 PRO CG C 28.295 0.200 1 936 110 110 PRO N N 134.495 0.200 1 937 111 111 GLN H H 7.286 0.020 1 938 111 111 GLN HA H 4.056 0.020 1 939 111 111 GLN HB2 H 2.479 0.020 2 940 111 111 GLN HB3 H 2.019 0.020 2 941 111 111 GLN HG2 H 2.483 0.020 2 942 111 111 GLN HG3 H 2.410 0.020 2 943 111 111 GLN HE21 H 7.528 0.020 1 944 111 111 GLN HE22 H 7.048 0.020 1 945 111 111 GLN C C 178.599 0.200 1 946 111 111 GLN CA C 58.823 0.200 1 947 111 111 GLN CB C 28.785 0.200 1 948 111 111 GLN CG C 34.672 0.200 1 949 111 111 GLN N N 117.077 0.200 1 950 111 111 GLN NE2 N 111.321 0.200 1 951 112 112 LEU H H 7.891 0.020 1 952 112 112 LEU HA H 3.881 0.020 1 953 112 112 LEU HB2 H 2.067 0.020 2 954 112 112 LEU HB3 H 1.356 0.020 2 955 112 112 LEU HG H 1.342 0.020 1 956 112 112 LEU HD1 H 0.543 0.020 2 957 112 112 LEU HD2 H 0.941 0.020 2 958 112 112 LEU C C 177.729 0.200 1 959 112 112 LEU CA C 57.450 0.200 1 960 112 112 LEU CB C 41.069 0.200 1 961 112 112 LEU CG C 27.471 0.200 1 962 112 112 LEU CD1 C 27.972 0.200 2 963 112 112 LEU CD2 C 22.163 0.200 2 964 112 112 LEU N N 120.767 0.200 1 965 113 113 LEU H H 8.328 0.020 1 966 113 113 LEU HA H 3.814 0.020 1 967 113 113 LEU HB2 H 1.503 0.020 2 968 113 113 LEU HB3 H 1.666 0.020 2 969 113 113 LEU HG H 1.578 0.020 1 970 113 113 LEU HD1 H 0.886 0.020 2 971 113 113 LEU HD2 H 0.805 0.020 2 972 113 113 LEU C C 178.770 0.200 1 973 113 113 LEU CA C 57.762 0.200 1 974 113 113 LEU CB C 41.280 0.200 1 975 113 113 LEU CG C 26.888 0.200 1 976 113 113 LEU CD1 C 24.549 0.200 2 977 113 113 LEU CD2 C 23.130 0.200 2 978 113 113 LEU N N 117.912 0.200 1 979 114 114 ALA H H 7.840 0.020 1 980 114 114 ALA HA H 4.101 0.020 1 981 114 114 ALA HB H 1.469 0.020 1 982 114 114 ALA C C 180.848 0.200 1 983 114 114 ALA CA C 55.093 0.200 1 984 114 114 ALA CB C 18.082 0.200 1 985 114 114 ALA N N 119.972 0.200 1 986 115 115 VAL H H 7.618 0.020 1 987 115 115 VAL HA H 3.824 0.020 1 988 115 115 VAL HB H 2.070 0.020 1 989 115 115 VAL HG1 H 0.833 0.020 2 990 115 115 VAL HG2 H 0.997 0.020 2 991 115 115 VAL C C 177.457 0.200 1 992 115 115 VAL CA C 65.988 0.200 1 993 115 115 VAL CB C 31.715 0.200 1 994 115 115 VAL CG1 C 23.306 0.200 2 995 115 115 VAL CG2 C 20.964 0.200 2 996 115 115 VAL N N 119.800 0.200 1 997 116 116 ILE H H 8.003 0.020 1 998 116 116 ILE HA H 3.641 0.020 1 999 116 116 ILE HB H 1.759 0.020 1 1000 116 116 ILE HG12 H 1.127 0.020 1 1001 116 116 ILE HG2 H 0.620 0.020 1 1002 116 116 ILE HD1 H 0.358 0.020 1 1003 116 116 ILE C C 177.491 0.200 1 1004 116 116 ILE CA C 62.529 0.200 1 1005 116 116 ILE CB C 36.273 0.200 1 1006 116 116 ILE CG1 C 27.838 0.200 1 1007 116 116 ILE CG2 C 17.174 0.200 1 1008 116 116 ILE CD1 C 10.998 0.200 1 1009 116 116 ILE N N 120.710 0.200 1 1010 117 117 LYS H H 8.120 0.020 1 1011 117 117 LYS HA H 3.993 0.020 1 1012 117 117 LYS C C 178.806 0.200 1 1013 117 117 LYS CA C 58.869 0.200 1 1014 117 117 LYS CB C 32.098 0.200 1 1015 117 117 LYS N N 120.538 0.200 1 1016 118 118 LYS H H 7.558 0.020 1 1017 118 118 LYS HA H 4.068 0.020 1 1018 118 118 LYS HB3 H 1.983 0.020 1 1019 118 118 LYS C C 178.423 0.200 1 1020 118 118 LYS CA C 58.847 0.200 1 1021 118 118 LYS CB C 32.904 0.200 1 1022 118 118 LYS N N 118.261 0.200 1 1023 119 119 VAL H H 7.915 0.020 1 1024 119 119 VAL HA H 4.113 0.020 1 1025 119 119 VAL HB H 2.077 0.020 1 1026 119 119 VAL HG1 H 0.903 0.020 1 1027 119 119 VAL HG2 H 0.903 0.020 1 1028 119 119 VAL C C 176.294 0.200 1 1029 119 119 VAL CA C 63.880 0.200 1 1030 119 119 VAL CB C 32.248 0.200 1 1031 119 119 VAL CG1 C 20.518 0.200 1 1032 119 119 VAL CG2 C 20.518 0.200 1 1033 119 119 VAL N N 112.757 0.200 1 1034 120 120 LEU H H 8.241 0.020 1 1035 120 120 LEU HA H 4.543 0.020 1 1036 120 120 LEU HB2 H 1.667 0.020 2 1037 120 120 LEU HB3 H 1.729 0.020 2 1038 120 120 LEU HG H 1.540 0.020 1 1039 120 120 LEU HD1 H 0.745 0.020 2 1040 120 120 LEU HD2 H 0.646 0.020 2 1041 120 120 LEU C C 176.986 0.200 1 1042 120 120 LEU CA C 55.314 0.200 1 1043 120 120 LEU CB C 43.062 0.200 1 1044 120 120 LEU CG C 27.065 0.200 1 1045 120 120 LEU CD1 C 24.057 0.200 2 1046 120 120 LEU CD2 C 25.403 0.200 2 1047 120 120 LEU N N 119.689 0.200 1 1048 121 121 GLY H H 7.722 0.020 1 1049 121 121 GLY HA2 H 3.737 0.020 2 1050 121 121 GLY HA3 H 3.961 0.020 2 1051 121 121 GLY C C 179.154 0.200 1 1052 121 121 GLY CA C 46.379 0.200 1 1053 121 121 GLY N N 115.245 0.200 1 stop_ save_