data_11570 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Bacillus anthracis Sortase A-substrate Complex ; _BMRB_accession_number 11570 _BMRB_flat_file_name bmr11570.str _Entry_type original _Submission_date 2014-06-21 _Accession_date 2014-06-23 _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 Chan Albert H. . 2 Yi 'Sung Wook' . . 3 Jung Michael E. . 4 Clubb Robert T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 814 "13C chemical shifts" 642 "15N chemical shifts" 152 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-09-10 original BMRB . stop_ _Original_release_date 2015-09-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the Bacillus anthracis Sortase-Substrate Complex Reveals Important Roles of the N-terminus Tail in Transpeptidation Reaction ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chan Albert H. . 2 Yi 'Sung Wook' . . 3 Jung Michael E. . 4 Clubb Robert T. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SrtA_AX_bocLPAT _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $BaSrtA entity_2 $Boc-LPAT 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_BaSrtA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BaSrtA _Molecular_mass 17110.521 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 158 _Mol_residue_sequence ; GSHMDASKIDQPDLAEVANA SLDKKQVIGRISIPSVSLEL PVLKSSTEKNLLSGAATVKE NQVMGKGNYALAGHNMSKKG VLFSDIASLKKGDKIYLYDN ENEYEYAVTGVSEVTPDKWE VVEDHGKDEITLITCVSVKD NSKRYVVAGDLVGTKAKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . GLY 2 . SER 3 . HIS 4 56 MET 5 57 ASP 6 58 ALA 7 59 SER 8 60 LYS 9 61 ILE 10 62 ASP 11 63 GLN 12 64 PRO 13 65 ASP 14 66 LEU 15 67 ALA 16 68 GLU 17 69 VAL 18 70 ALA 19 71 ASN 20 72 ALA 21 73 SER 22 74 LEU 23 75 ASP 24 76 LYS 25 77 LYS 26 78 GLN 27 79 VAL 28 80 ILE 29 81 GLY 30 82 ARG 31 83 ILE 32 84 SER 33 85 ILE 34 86 PRO 35 87 SER 36 88 VAL 37 89 SER 38 90 LEU 39 91 GLU 40 92 LEU 41 93 PRO 42 94 VAL 43 95 LEU 44 96 LYS 45 97 SER 46 98 SER 47 99 THR 48 100 GLU 49 101 LYS 50 102 ASN 51 103 LEU 52 104 LEU 53 105 SER 54 106 GLY 55 107 ALA 56 108 ALA 57 109 THR 58 110 VAL 59 111 LYS 60 112 GLU 61 113 ASN 62 114 GLN 63 115 VAL 64 116 MET 65 117 GLY 66 118 LYS 67 119 GLY 68 120 ASN 69 121 TYR 70 122 ALA 71 123 LEU 72 124 ALA 73 125 GLY 74 126 HIS 75 127 ASN 76 128 MET 77 129 SER 78 130 LYS 79 131 LYS 80 132 GLY 81 133 VAL 82 134 LEU 83 135 PHE 84 136 SER 85 137 ASP 86 138 ILE 87 139 ALA 88 140 SER 89 141 LEU 90 142 LYS 91 143 LYS 92 144 GLY 93 145 ASP 94 146 LYS 95 147 ILE 96 148 TYR 97 149 LEU 98 150 TYR 99 151 ASP 100 152 ASN 101 153 GLU 102 154 ASN 103 155 GLU 104 156 TYR 105 157 GLU 106 158 TYR 107 159 ALA 108 160 VAL 109 161 THR 110 162 GLY 111 163 VAL 112 164 SER 113 165 GLU 114 166 VAL 115 167 THR 116 168 PRO 117 169 ASP 118 170 LYS 119 171 TRP 120 172 GLU 121 173 VAL 122 174 VAL 123 175 GLU 124 176 ASP 125 177 HIS 126 178 GLY 127 179 LYS 128 180 ASP 129 181 GLU 130 182 ILE 131 183 THR 132 184 LEU 133 185 ILE 134 186 THR 135 187 CYS 136 188 VAL 137 189 SER 138 190 VAL 139 191 LYS 140 192 ASP 141 193 ASN 142 194 SER 143 195 LYS 144 196 ARG 145 197 TYR 146 198 VAL 147 199 VAL 148 200 ALA 149 201 GLY 150 202 ASP 151 203 LEU 152 204 VAL 153 205 GLY 154 206 THR 155 207 LYS 156 208 ALA 157 209 LYS 158 210 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-23 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16811 SrtA 100.00 158 100.00 100.00 4.05e-108 BMRB 26510 Ba-SrtA 98.73 210 98.72 99.36 4.60e-104 PDB 2KW8 "Solution Structure Of Bacillus Anthracis Sortase A (Srta) Transpeptidase" 100.00 158 100.00 100.00 4.05e-108 PDB 2RUI "Solution Structure Of The Bacillus Anthracis Sortase A-substrate Complex" 100.00 158 100.00 100.00 4.05e-108 DBJ BAL16456 "LPXTG-site transpeptidase family protein [Bacillus cereus NC7401]" 98.73 210 98.08 99.36 2.03e-103 DBJ BAR78533 "putative cysteine protease ywpE [Bacillus anthracis]" 98.73 233 98.72 99.36 7.12e-104 DBJ GAE96182 "sortase A, LPXTG specific [Bacillus anthracis CZC5]" 98.73 210 98.72 99.36 4.60e-104 DBJ GAO57723 "LPXTG-site transpeptidase [Bacillus anthracis]" 98.73 210 98.72 99.36 4.60e-104 DBJ GAO63420 "LPXTG-site transpeptidase [Bacillus anthracis]" 98.73 210 98.72 99.36 4.60e-104 EMBL CJA38300 "sortase [Streptococcus pneumoniae]" 98.10 191 97.42 100.00 1.65e-102 EMBL CJJ39486 "sortase [Streptococcus pneumoniae]" 60.13 95 100.00 100.00 1.50e-60 EMBL CKE38654 "sortase [Streptococcus pneumoniae]" 98.73 210 98.08 99.36 2.03e-103 EMBL CKE81514 "sortase [Streptococcus pneumoniae]" 98.73 210 98.08 99.36 2.03e-103 EMBL CKE96545 "sortase [Streptococcus pneumoniae]" 98.73 210 98.08 99.36 2.03e-103 GB AAP24701 "LPXTG-site transpeptidase family protein [Bacillus anthracis str. Ames]" 98.73 233 98.72 99.36 7.12e-104 GB AAS39688 "LPXTG-site transpeptidase family protein [Bacillus cereus ATCC 10987]" 98.73 210 98.08 99.36 2.03e-103 GB AAT29792 "LPXTG-site transpeptidase family protein [Bacillus anthracis str. 'Ames Ancestor']" 98.73 233 98.72 99.36 7.12e-104 GB AAT52982 "LPXTG-site transpeptidase family protein [Bacillus anthracis str. Sterne]" 98.73 210 98.72 99.36 4.60e-104 GB AAU19641 "probable sortase family protein [Bacillus cereus E33L]" 98.73 210 97.44 99.36 6.11e-103 REF NP_843215 "LPXTG family transpeptidase [Bacillus anthracis str. Ames]" 98.73 233 98.72 99.36 7.12e-104 REF WP_001041406 "sortase [Bacillus cereus]" 98.73 210 97.44 99.36 5.36e-103 REF WP_001041710 "sortase [Bacillus cereus]" 98.73 210 97.44 99.36 4.65e-103 REF WP_001041711 "sortase [Bacillus cereus]" 98.73 210 97.44 98.72 8.47e-103 REF WP_001041715 "MULTISPECIES: sortase [Bacillus cereus group]" 98.73 210 97.44 99.36 4.86e-103 stop_ save_ save_Boc-LPAT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Boc-LPAT* _Molecular_mass 402.551 _Mol_thiol_state 'all disulfide bound' _Details . _Residue_count 5 _Mol_residue_sequence ; XLPAX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . BOC 2 702 LEU 3 703 PRO 4 704 ALA 5 705 B27 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_B27 _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE COOH CARBOXY TERMINUS' _Name_common '(2R,3S) 3-amino-4-mercapto-2-butanol' _BMRB_code B27 _PDB_code B27 _Standard_residue_derivative . _Molecular_mass 121.201 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG2 CG2 C . 0 . ? OG1 OG1 O . 0 . ? SG SG S . 0 . ? CX CX C . 0 . ? HN HN H . 0 . ? HA HA H . 0 . ? HB HB H . 0 . ? HOG1 HOG1 H . 0 . ? HG2 HG2 H . 0 . ? HG2A HG2A H . 0 . ? HG2B HG2B H . 0 . ? HX HX H . 0 . ? HXA HXA H . 0 . ? HNA HNA H . 0 . ? HSG HSG H . 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 HN N ? ? SING N CA ? ? SING N HNA ? ? SING CX CA ? ? SING CA CB ? ? SING CA HA ? ? SING CG2 CB ? ? SING CB OG1 ? ? SING CB HB ? ? SING HG2A CG2 ? ? SING CG2 HG2B ? ? SING CG2 HG2 ? ? SING HOG1 OG1 ? ? SING SG CX ? ? SING SG HSG ? ? SING HX CX ? ? SING CX HXA ? ? stop_ save_ save_chem_comp_BOC _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'TERT-BUTYL HYDROGEN CARBONATE' _BMRB_code BOC _PDB_code BOC _Standard_residue_derivative . _Molecular_mass 118.131 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O1 O1 O . 0 . ? C C C . 0 . ? O2 O2 O . 0 . ? CT CT C . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? O3 O3 O . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H23 H23 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H33 H33 H . 0 . ? H3 H3 H . 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 DOUB O1 C ? ? SING C O2 ? ? SING O2 CT ? ? SING CT C1 ? ? SING CT C2 ? ? SING CT C3 ? ? SING O3 C ? ? SING C1 H11 ? ? SING C1 H12 ? ? SING C1 H13 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C2 H23 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C3 H33 ? ? SING O3 H3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $BaSrtA 'Bacillus anthracis' 1392 Bacteria . Bacillus anthracis Sterne srtA 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 $BaSrtA 'recombinant technology' . . . BL21(DE3) pET15b $Boc-LPAT 'chemical synthesis' . . . . . 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 $BaSrtA 2.6 mM '[U-100% 13C; U-100% 15N]' $Boc-LPAT 2.6 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BaSrtA 2.6 mM '[U-100% 13C; U-100% 15N]' $Boc-LPAT 2.6 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' D2O 100 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.25 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_ModelFree _Saveframe_category software _Name ModelFree _Version . loop_ _Vendor _Address _Electronic_address Palmer . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ 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_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_Procheck _Saveframe_category software _Name Procheck _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_UNIO _Saveframe_category software _Name UNIO _Version 10 loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'peak picking' 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . 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_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HNHB_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_HCACO_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)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 'ionic strength' 50 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D C(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D HNHA' '3D HNHB' '3D HCCH-COSY' '3D HCACO' '3D H(CCO)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 56 4 MET HA H 4.3590 0.006 1 2 56 4 MET HB2 H 1.9890 0.006 2 3 56 4 MET HB3 H 1.8730 0.006 2 4 56 4 MET C C 175.5400 0.250 1 5 56 4 MET CA C 55.4780 0.250 1 6 56 4 MET CB C 32.8660 0.250 1 7 57 5 ASP H H 8.2870 0.006 1 8 57 5 ASP HA H 4.5060 0.006 1 9 57 5 ASP HB2 H 2.6660 0.006 2 10 57 5 ASP HB3 H 2.5630 0.006 2 11 57 5 ASP C C 176.0010 0.250 1 12 57 5 ASP CA C 54.0890 0.250 1 13 57 5 ASP CB C 41.1240 0.250 1 14 57 5 ASP N N 122.0850 0.250 1 15 58 6 ALA H H 8.3230 0.006 1 16 58 6 ALA HA H 4.2110 0.006 1 17 58 6 ALA HB H 1.3290 0.006 1 18 58 6 ALA C C 177.7540 0.250 1 19 58 6 ALA CA C 52.8540 0.250 1 20 58 6 ALA CB C 18.8980 0.250 1 21 58 6 ALA N N 125.3370 0.250 1 22 59 7 SER H H 8.2940 0.006 1 23 59 7 SER HA H 4.3130 0.006 1 24 59 7 SER HB2 H 3.8330 0.006 2 25 59 7 SER HB3 H 3.8110 0.006 2 26 59 7 SER C C 174.4320 0.250 1 27 59 7 SER CA C 58.7960 0.250 1 28 59 7 SER CB C 63.7000 0.250 1 29 59 7 SER N N 114.8350 0.250 1 30 60 8 LYS H H 8.0460 0.006 1 31 60 8 LYS HA H 4.3150 0.006 1 32 60 8 LYS HB2 H 1.8150 0.006 2 33 60 8 LYS HB3 H 1.6760 0.006 2 34 60 8 LYS HG2 H 1.3650 0.006 2 35 60 8 LYS HG3 H 1.3110 0.006 2 36 60 8 LYS HD2 H 1.6060 0.006 2 37 60 8 LYS HE2 H 2.9050 0.006 1 38 60 8 LYS C C 176.0010 0.250 1 39 60 8 LYS CA C 55.8640 0.250 1 40 60 8 LYS CB C 32.7250 0.250 1 41 60 8 LYS CG C 24.5650 0.250 1 42 60 8 LYS CD C 28.9210 0.250 1 43 60 8 LYS CE C 41.8440 0.250 1 44 60 8 LYS N N 122.9680 0.250 1 45 61 9 ILE H H 7.9540 0.006 1 46 61 9 ILE HA H 4.1050 0.006 1 47 61 9 ILE HB H 1.7870 0.006 1 48 61 9 ILE HG12 H 1.3920 0.006 1 49 61 9 ILE HG13 H 1.0890 0.006 1 50 61 9 ILE HG2 H 0.8360 0.006 1 51 61 9 ILE HD1 H 0.7600 0.006 1 52 61 9 ILE C C 175.6080 0.250 1 53 61 9 ILE CA C 60.9690 0.250 1 54 61 9 ILE CB C 38.9400 0.250 1 55 61 9 ILE CG1 C 27.1700 0.250 1 56 61 9 ILE CG2 C 17.4900 0.250 1 57 61 9 ILE CD1 C 13.0750 0.250 1 58 61 9 ILE N N 121.7040 0.250 1 59 62 10 ASP H H 8.3570 0.006 1 60 62 10 ASP HA H 4.5450 0.006 1 61 62 10 ASP HB2 H 2.5980 0.006 2 62 62 10 ASP HB3 H 2.5010 0.006 2 63 62 10 ASP C C 175.3940 0.250 1 64 62 10 ASP CA C 54.0890 0.250 1 65 62 10 ASP CB C 41.1240 0.250 1 66 62 10 ASP N N 124.5760 0.250 1 67 63 11 GLN H H 8.1200 0.006 1 68 63 11 GLN HA H 4.5220 0.006 1 69 63 11 GLN HB2 H 2.0000 0.006 2 70 63 11 GLN HB3 H 1.8920 0.006 2 71 63 11 GLN HG2 H 2.2960 0.006 2 72 63 11 GLN C C 173.6700 0.250 1 73 63 11 GLN CA C 53.3830 0.250 1 74 63 11 GLN CB C 29.2820 0.250 1 75 63 11 GLN CG C 33.3300 0.250 1 76 63 11 GLN N N 121.3370 0.250 1 77 64 12 PRO HA H 4.3730 0.006 1 78 64 12 PRO HB2 H 2.1160 0.006 2 79 64 12 PRO HB3 H 1.7220 0.006 2 80 64 12 PRO HG3 H 1.6700 0.006 2 81 64 12 PRO HD2 H 3.4950 0.006 2 82 64 12 PRO HD3 H 3.3570 0.006 2 83 64 12 PRO C C 176.0920 0.250 1 84 64 12 PRO CA C 62.9060 0.250 1 85 64 12 PRO CB C 32.1500 0.250 1 86 64 12 PRO CG C 26.8450 0.250 1 87 64 12 PRO CD C 50.2420 0.250 1 88 65 13 ASP H H 8.3210 0.006 1 89 65 13 ASP HA H 4.5410 0.006 1 90 65 13 ASP HB2 H 2.6530 0.006 2 91 65 13 ASP C C 176.6690 0.250 1 92 65 13 ASP CA C 54.0800 0.250 1 93 65 13 ASP CB C 41.8300 0.250 1 94 65 13 ASP N N 119.7790 0.250 1 95 66 14 LEU H H 8.2080 0.006 1 96 66 14 LEU HA H 4.0730 0.006 1 97 66 14 LEU HB2 H 1.5580 0.006 1 98 66 14 LEU HB3 H 1.6270 0.006 1 99 66 14 LEU HG H 1.6340 0.006 1 100 66 14 LEU HD1 H 0.8330 0.006 2 101 66 14 LEU HD2 H 0.8920 0.006 2 102 66 14 LEU C C 177.8680 0.250 1 103 66 14 LEU CA C 56.4690 0.250 1 104 66 14 LEU CB C 41.8600 0.250 1 105 66 14 LEU CG C 27.0600 0.250 1 106 66 14 LEU CD1 C 23.4500 0.250 2 107 66 14 LEU CD2 C 24.9800 0.250 2 108 66 14 LEU N N 122.8800 0.250 1 109 67 15 ALA H H 8.2660 0.006 1 110 67 15 ALA HA H 4.1770 0.006 1 111 67 15 ALA HB H 1.3500 0.006 1 112 67 15 ALA C C 178.7220 0.250 1 113 67 15 ALA CA C 53.6450 0.250 1 114 67 15 ALA CB C 18.4600 0.250 1 115 67 15 ALA N N 123.1150 0.250 1 116 68 16 GLU H H 8.0070 0.006 1 117 68 16 GLU HA H 4.1190 0.006 1 118 68 16 GLU HB2 H 2.0300 0.006 2 119 68 16 GLU HG2 H 2.2400 0.006 2 120 68 16 GLU HG3 H 2.2050 0.006 2 121 68 16 GLU C C 177.8680 0.250 1 122 68 16 GLU CA C 57.5920 0.250 1 123 68 16 GLU CB C 29.9400 0.250 1 124 68 16 GLU CG C 36.2700 0.250 1 125 68 16 GLU N N 118.7100 0.250 1 126 69 17 VAL H H 7.7340 0.006 1 127 69 17 VAL HA H 3.8940 0.006 1 128 69 17 VAL HB H 2.1160 0.006 1 129 69 17 VAL HG1 H 0.9510 0.006 2 130 69 17 VAL C C 177.0840 0.250 1 131 69 17 VAL CA C 64.0630 0.250 1 132 69 17 VAL CB C 32.5780 0.250 1 133 69 17 VAL CG1 C 21.1670 0.250 1 134 69 17 VAL N N 119.8440 0.250 1 135 70 18 ALA H H 8.2420 0.006 1 136 70 18 ALA HA H 4.2080 0.006 1 137 70 18 ALA HB H 1.3850 0.006 1 138 70 18 ALA C C 178.2140 0.250 1 139 70 18 ALA CA C 53.2000 0.250 1 140 70 18 ALA CB C 19.1200 0.250 1 141 70 18 ALA N N 124.7460 0.250 1 142 71 19 ASN H H 7.9690 0.006 1 143 71 19 ASN HA H 4.6530 0.006 1 144 71 19 ASN HB2 H 2.7000 0.006 2 145 71 19 ASN HB3 H 2.8370 0.006 2 146 71 19 ASN HD21 H 7.6240 0.006 1 147 71 19 ASN HD22 H 6.9010 0.006 1 148 71 19 ASN C C 174.9850 0.250 1 149 71 19 ASN CA C 53.0890 0.250 1 150 71 19 ASN CB C 38.9400 0.250 1 151 71 19 ASN CG C 176.8960 0.250 1 152 71 19 ASN N N 115.7420 0.250 1 153 71 19 ASN ND2 N 112.9090 0.250 1 154 72 20 ALA H H 7.7770 0.006 1 155 72 20 ALA HA H 4.2350 0.006 1 156 72 20 ALA HB H 1.3830 0.006 1 157 72 20 ALA C C 177.5680 0.250 1 158 72 20 ALA CA C 52.8500 0.250 1 159 72 20 ALA CB C 19.2000 0.250 1 160 72 20 ALA N N 124.0430 0.250 1 161 73 21 SER H H 8.2250 0.006 1 162 73 21 SER HA H 4.4490 0.006 1 163 73 21 SER HB2 H 3.7850 0.006 2 164 73 21 SER C C 173.9000 0.250 1 165 73 21 SER CA C 57.7120 0.250 1 166 73 21 SER CB C 63.8000 0.250 1 167 73 21 SER N N 115.2150 0.250 1 168 74 22 LEU H H 8.0810 0.006 1 169 74 22 LEU HA H 4.1560 0.006 1 170 74 22 LEU HB2 H 1.6220 0.006 1 171 74 22 LEU HB3 H 1.5280 0.006 1 172 74 22 LEU HG H 1.3650 0.006 1 173 74 22 LEU HD2 H 0.8560 0.006 2 174 74 22 LEU C C 176.3230 0.250 1 175 74 22 LEU CA C 55.1250 0.250 1 176 74 22 LEU CB C 42.8000 0.250 1 177 74 22 LEU CG C 27.0800 0.250 1 178 74 22 LEU CD2 C 24.7000 0.250 2 179 74 22 LEU N N 124.8050 0.250 1 180 75 23 ASP H H 8.4430 0.006 1 181 75 23 ASP HA H 4.6310 0.006 1 182 75 23 ASP HB2 H 2.7880 0.006 2 183 75 23 ASP HB3 H 2.5760 0.006 2 184 75 23 ASP C C 176.8300 0.250 1 185 75 23 ASP CA C 53.3530 0.250 1 186 75 23 ASP CB C 40.6200 0.250 1 187 75 23 ASP N N 124.5540 0.250 1 188 76 24 LYS H H 8.4840 0.006 1 189 76 24 LYS HA H 3.9700 0.006 1 190 76 24 LYS HB2 H 1.8120 0.006 2 191 76 24 LYS HB3 H 1.8960 0.006 2 192 76 24 LYS HG2 H 1.4260 0.006 2 193 76 24 LYS HG3 H 1.5300 0.006 2 194 76 24 LYS HD2 H 1.6790 0.006 2 195 76 24 LYS HE2 H 2.9700 0.006 1 196 76 24 LYS C C 178.1680 0.250 1 197 76 24 LYS CA C 58.7330 0.250 1 198 76 24 LYS CB C 32.1710 0.250 1 199 76 24 LYS CG C 25.4500 0.250 1 200 76 24 LYS CD C 28.9700 0.250 1 201 76 24 LYS CE C 41.8200 0.250 1 202 76 24 LYS N N 124.5090 0.250 1 203 77 25 LYS H H 8.2520 0.006 1 204 77 25 LYS HA H 4.2000 0.006 1 205 77 25 LYS HB2 H 1.8230 0.006 2 206 77 25 LYS HB3 H 1.9180 0.006 2 207 77 25 LYS HG2 H 1.4400 0.006 2 208 77 25 LYS HG3 H 1.4940 0.006 2 209 77 25 LYS HD2 H 1.6880 0.006 2 210 77 25 LYS HE2 H 2.9720 0.006 1 211 77 25 LYS C C 177.5220 0.250 1 212 77 25 LYS CA C 57.5240 0.250 1 213 77 25 LYS CB C 31.9700 0.250 1 214 77 25 LYS CG C 25.1790 0.250 1 215 77 25 LYS CD C 28.8010 0.250 1 216 77 25 LYS CE C 41.8200 0.250 1 217 77 25 LYS N N 118.5680 0.250 1 218 78 26 GLN H H 8.1040 0.006 1 219 78 26 GLN HA H 4.2840 0.006 1 220 78 26 GLN HB2 H 2.0340 0.006 2 221 78 26 GLN HB3 H 2.4090 0.006 2 222 78 26 GLN HG2 H 2.5660 0.006 2 223 78 26 GLN HG3 H 2.2340 0.006 2 224 78 26 GLN HE21 H 6.8010 0.006 1 225 78 26 GLN HE22 H 7.5450 0.006 1 226 78 26 GLN C C 174.9970 0.250 1 227 78 26 GLN CA C 55.3040 0.250 1 228 78 26 GLN CB C 29.7300 0.250 1 229 78 26 GLN CG C 33.7580 0.250 1 230 78 26 GLN N N 116.7230 0.250 1 231 78 26 GLN NE2 N 112.5570 0.250 1 232 79 27 VAL H H 7.4010 0.006 1 233 79 27 VAL HA H 4.2730 0.006 1 234 79 27 VAL HB H 2.1820 0.006 1 235 79 27 VAL HG1 H 1.0090 0.006 2 236 79 27 VAL HG2 H 1.1630 0.006 2 237 79 27 VAL C C 177.2410 0.250 1 238 79 27 VAL CA C 63.2690 0.250 1 239 79 27 VAL CB C 32.1600 0.250 1 240 79 27 VAL CG1 C 22.4500 0.250 1 241 79 27 VAL CG2 C 22.0800 0.250 1 242 79 27 VAL N N 120.5420 0.250 1 243 80 28 ILE H H 9.0070 0.006 1 244 80 28 ILE HA H 4.6330 0.006 1 245 80 28 ILE HB H 2.1650 0.006 1 246 80 28 ILE HG12 H 1.0300 0.006 1 247 80 28 ILE HG13 H 0.8470 0.006 1 248 80 28 ILE HG2 H 0.9050 0.006 1 249 80 28 ILE HD1 H 0.8280 0.006 1 250 80 28 ILE C C 175.4000 0.250 1 251 80 28 ILE CA C 60.9860 0.250 1 252 80 28 ILE CB C 39.2400 0.250 1 253 80 28 ILE CG1 C 26.5400 0.250 1 254 80 28 ILE CG2 C 18.3500 0.250 1 255 80 28 ILE CD1 C 14.2400 0.250 1 256 80 28 ILE N N 121.3810 0.250 1 257 81 29 GLY H H 7.6490 0.006 1 258 81 29 GLY HA2 H 4.1300 0.006 2 259 81 29 GLY HA3 H 4.5750 0.006 2 260 81 29 GLY C C 172.2360 0.250 1 261 81 29 GLY CA C 46.1000 0.250 1 262 81 29 GLY N N 109.4610 0.250 1 263 82 30 ARG H H 8.9080 0.006 1 264 82 30 ARG HA H 5.2440 0.006 1 265 82 30 ARG HB2 H 1.8720 0.006 1 266 82 30 ARG HB3 H 1.7810 0.006 1 267 82 30 ARG HG3 H 1.5370 0.006 1 268 82 30 ARG HD2 H 3.0800 0.006 1 269 82 30 ARG HD3 H 2.9090 0.006 1 270 82 30 ARG HE H 7.3350 0.006 1 271 82 30 ARG C C 172.7550 0.250 1 272 82 30 ARG CA C 55.4500 0.250 1 273 82 30 ARG CB C 34.6900 0.250 1 274 82 30 ARG CG C 27.6300 0.250 1 275 82 30 ARG CD C 42.8600 0.250 1 276 82 30 ARG CZ C 159.2080 0.250 1 277 82 30 ARG N N 121.9040 0.250 1 278 82 30 ARG NE N 84.0540 0.250 1 279 83 31 ILE H H 9.3960 0.006 1 280 83 31 ILE HA H 5.6370 0.006 1 281 83 31 ILE HB H 1.4240 0.006 1 282 83 31 ILE HG12 H 1.6950 0.006 1 283 83 31 ILE HG13 H 0.7260 0.006 1 284 83 31 ILE HG2 H 0.9070 0.006 1 285 83 31 ILE HD1 H 0.6750 0.006 1 286 83 31 ILE C C 172.5940 0.250 1 287 83 31 ILE CA C 57.8540 0.250 1 288 83 31 ILE CB C 41.5100 0.250 1 289 83 31 ILE CG1 C 28.8000 0.250 1 290 83 31 ILE CG2 C 15.5400 0.250 1 291 83 31 ILE CD1 C 14.9600 0.250 1 292 83 31 ILE N N 120.5560 0.250 1 293 84 32 SER H H 9.5580 0.006 1 294 84 32 SER HA H 5.5450 0.006 1 295 84 32 SER HB2 H 3.9970 0.006 2 296 84 32 SER HB3 H 3.9660 0.006 2 297 84 32 SER C C 174.4810 0.250 1 298 84 32 SER CA C 55.5700 0.250 1 299 84 32 SER CB C 65.8050 0.250 1 300 84 32 SER N N 122.1450 0.250 1 301 85 33 ILE H H 9.1280 0.006 1 302 85 33 ILE HA H 4.9760 0.006 1 303 85 33 ILE HB H 2.0040 0.006 1 304 85 33 ILE HG12 H 1.5720 0.006 1 305 85 33 ILE HG13 H 1.1280 0.006 1 306 85 33 ILE HG2 H 0.9500 0.006 1 307 85 33 ILE HD1 H 0.5460 0.006 1 308 85 33 ILE C C 174.6530 0.250 1 309 85 33 ILE CA C 58.7020 0.250 1 310 85 33 ILE CB C 38.5300 0.250 1 311 85 33 ILE CG1 C 26.0600 0.250 1 312 85 33 ILE CG2 C 19.4700 0.250 1 313 85 33 ILE CD1 C 13.8700 0.250 1 314 85 33 ILE N N 124.2860 0.250 1 315 86 34 PRO HA H 4.4650 0.006 1 316 86 34 PRO HB2 H 2.4340 0.006 2 317 86 34 PRO HB3 H 2.0800 0.006 2 318 86 34 PRO HG2 H 2.2580 0.006 2 319 86 34 PRO HG3 H 2.0720 0.006 2 320 86 34 PRO HD2 H 3.9070 0.006 2 321 86 34 PRO HD3 H 4.1130 0.006 2 322 86 34 PRO C C 180.3510 0.250 1 323 86 34 PRO CA C 65.5350 0.250 1 324 86 34 PRO CB C 32.2100 0.250 1 325 86 34 PRO CG C 27.5100 0.250 1 326 86 34 PRO CD C 50.7700 0.250 1 327 87 35 SER H H 9.3320 0.006 1 328 87 35 SER HA H 4.1630 0.006 1 329 87 35 SER HB2 H 3.7940 0.006 2 330 87 35 SER HB3 H 3.8560 0.006 2 331 87 35 SER C C 175.7920 0.250 1 332 87 35 SER CA C 61.8100 0.250 1 333 87 35 SER CB C 62.6580 0.250 1 334 87 35 SER N N 114.1890 0.250 1 335 88 36 VAL H H 6.9670 0.006 1 336 88 36 VAL HA H 4.6930 0.006 1 337 88 36 VAL HB H 2.4490 0.006 1 338 88 36 VAL HG1 H 0.6400 0.006 2 339 88 36 VAL HG2 H 0.6170 0.006 2 340 88 36 VAL C C 174.8460 0.250 1 341 88 36 VAL CA C 59.6950 0.250 1 342 88 36 VAL CB C 30.8600 0.250 1 343 88 36 VAL CG1 C 21.1500 0.250 1 344 88 36 VAL CG2 C 18.6000 0.250 1 345 88 36 VAL N N 109.2030 0.250 1 346 89 37 SER H H 7.9590 0.006 1 347 89 37 SER HA H 3.9460 0.006 1 348 89 37 SER HB2 H 4.0280 0.006 2 349 89 37 SER HB3 H 3.8830 0.006 2 350 89 37 SER C C 172.5810 0.250 1 351 89 37 SER CA C 58.6410 0.250 1 352 89 37 SER CB C 61.3260 0.250 1 353 89 37 SER N N 116.2410 0.250 1 354 90 38 LEU H H 7.4290 0.006 1 355 90 38 LEU HA H 4.6560 0.006 1 356 90 38 LEU HB2 H 1.5090 0.006 1 357 90 38 LEU HB3 H 1.5340 0.006 1 358 90 38 LEU HG H 1.6130 0.006 1 359 90 38 LEU HD1 H 0.7960 0.006 2 360 90 38 LEU HD2 H 0.9360 0.006 2 361 90 38 LEU C C 176.2070 0.250 1 362 90 38 LEU CA C 54.2160 0.250 1 363 90 38 LEU CB C 45.6200 0.250 1 364 90 38 LEU CG C 27.0277 0.250 1 365 90 38 LEU CD1 C 25.7100 0.250 2 366 90 38 LEU CD2 C 26.7538 0.250 2 367 90 38 LEU N N 120.8670 0.250 1 368 91 39 GLU H H 8.9640 0.006 1 369 91 39 GLU HA H 5.1880 0.006 1 370 91 39 GLU HB2 H 1.9890 0.006 2 371 91 39 GLU HB3 H 1.9050 0.006 2 372 91 39 GLU HG2 H 2.1820 0.006 2 373 91 39 GLU HG3 H 2.0890 0.006 2 374 91 39 GLU C C 174.7825 0.250 1 375 91 39 GLU CA C 56.3030 0.250 1 376 91 39 GLU CB C 31.7400 0.250 1 377 91 39 GLU CG C 35.9200 0.250 1 378 91 39 GLU N N 130.4910 0.250 1 379 92 40 LEU H H 8.8070 0.006 1 380 92 40 LEU HA H 5.2180 0.006 1 381 92 40 LEU HB2 H 1.5140 0.006 1 382 92 40 LEU HB3 H 1.6130 0.006 1 383 92 40 LEU HG H 1.6460 0.006 1 384 92 40 LEU HD1 H 0.8700 0.006 2 385 92 40 LEU HD2 H 1.2320 0.006 2 386 92 40 LEU C C 173.2730 0.250 1 387 92 40 LEU CA C 51.5720 0.250 1 388 92 40 LEU CB C 46.5800 0.250 1 389 92 40 LEU CG C 26.6500 0.250 1 390 92 40 LEU CD1 C 26.7300 0.250 2 391 92 40 LEU CD2 C 23.8300 0.250 2 392 92 40 LEU N N 124.0570 0.250 1 393 93 41 PRO HA H 4.8610 0.006 1 394 93 41 PRO HB2 H 2.3960 0.006 2 395 93 41 PRO HB3 H 1.8030 0.006 2 396 93 41 PRO HG2 H 2.1040 0.006 2 397 93 41 PRO HG3 H 2.0570 0.006 2 398 93 41 PRO HD2 H 3.8720 0.006 2 399 93 41 PRO HD3 H 3.9180 0.006 2 400 93 41 PRO C C 174.6520 0.250 1 401 93 41 PRO CA C 62.5830 0.250 1 402 93 41 PRO CB C 32.4600 0.250 1 403 93 41 PRO CG C 27.1900 0.250 1 404 93 41 PRO CD C 50.1280 0.250 1 405 94 42 VAL H H 7.9430 0.006 1 406 94 42 VAL HA H 4.8070 0.006 1 407 94 42 VAL HB H 1.2810 0.006 1 408 94 42 VAL HG1 H 0.7690 0.006 2 409 94 42 VAL HG2 H 0.8820 0.006 2 410 94 42 VAL C C 174.8210 0.250 1 411 94 42 VAL CA C 61.2470 0.250 1 412 94 42 VAL CB C 33.0000 0.250 1 413 94 42 VAL CG1 C 21.6400 0.250 1 414 94 42 VAL CG2 C 22.2390 0.250 1 415 94 42 VAL N N 120.7110 0.250 1 416 95 43 LEU H H 9.2390 0.006 1 417 95 43 LEU HA H 5.2880 0.006 1 418 95 43 LEU HB2 H 1.3300 0.006 1 419 95 43 LEU HB3 H 1.5600 0.006 1 420 95 43 LEU HG H 1.4680 0.006 1 421 95 43 LEU HD1 H 0.7150 0.006 2 422 95 43 LEU HD2 H 0.7320 0.006 2 423 95 43 LEU C C 176.3920 0.250 1 424 95 43 LEU CA C 52.8200 0.250 1 425 95 43 LEU CB C 44.4200 0.250 1 426 95 43 LEU CG C 28.6400 0.250 1 427 95 43 LEU CD1 C 26.1000 0.250 2 428 95 43 LEU CD2 C 26.1000 0.250 2 429 95 43 LEU N N 128.4270 0.250 1 430 96 44 LYS H H 8.3150 0.006 1 431 96 44 LYS HA H 4.3430 0.006 1 432 96 44 LYS HB2 H 1.7140 0.006 2 433 96 44 LYS HB3 H 1.8700 0.006 2 434 96 44 LYS HG2 H 1.4010 0.006 2 435 96 44 LYS HE2 H 2.9660 0.006 1 436 96 44 LYS CA C 56.9700 0.250 1 437 96 44 LYS CB C 33.3300 0.250 1 438 96 44 LYS N N 119.0330 0.250 1 439 97 45 SER C C 174.8190 0.250 1 440 97 45 SER CA C 59.7890 0.250 1 441 97 45 SER CB C 63.6220 0.250 1 442 98 46 SER H H 8.7840 0.006 1 443 98 46 SER HA H 4.1850 0.006 1 444 98 46 SER HB2 H 3.8790 0.006 2 445 98 46 SER HB3 H 3.6220 0.006 2 446 98 46 SER C C 174.6850 0.250 1 447 98 46 SER CA C 57.4070 0.250 1 448 98 46 SER CB C 61.9460 0.250 1 449 98 46 SER N N 122.0250 0.250 1 450 99 47 THR H H 7.2990 0.006 1 451 99 47 THR HA H 4.3030 0.006 1 452 99 47 THR HB H 4.4910 0.006 1 453 99 47 THR HG2 H 1.1670 0.006 1 454 99 47 THR C C 174.6550 0.250 1 455 99 47 THR CA C 59.8640 0.250 1 456 99 47 THR CB C 70.4500 0.250 1 457 99 47 THR CG2 C 21.9500 0.250 1 458 99 47 THR N N 112.7870 0.250 1 459 100 48 GLU H H 8.8710 0.006 1 460 100 48 GLU HA H 3.9130 0.006 1 461 100 48 GLU HB2 H 1.9860 0.006 2 462 100 48 GLU HB3 H 2.0210 0.006 2 463 100 48 GLU HG2 H 2.3290 0.006 2 464 100 48 GLU HG3 H 2.2170 0.006 2 465 100 48 GLU C C 178.9060 0.250 1 466 100 48 GLU CA C 59.8390 0.250 1 467 100 48 GLU CB C 29.3300 0.250 1 468 100 48 GLU CG C 36.4500 0.250 1 469 100 48 GLU N N 121.8020 0.250 1 470 101 49 LYS H H 8.2260 0.006 1 471 101 49 LYS HA H 3.9700 0.006 1 472 101 49 LYS HB2 H 1.7470 0.006 2 473 101 49 LYS HB3 H 1.6630 0.006 2 474 101 49 LYS HG2 H 1.4310 0.006 2 475 101 49 LYS HG3 H 1.3520 0.006 2 476 101 49 LYS HD2 H 1.6300 0.006 2 477 101 49 LYS HE3 H 2.9220 0.006 1 478 101 49 LYS C C 179.5990 0.250 1 479 101 49 LYS CA C 58.7854 0.250 1 480 101 49 LYS CB C 32.3500 0.250 1 481 101 49 LYS CG C 25.2000 0.250 1 482 101 49 LYS CD C 28.9900 0.250 1 483 101 49 LYS CE C 41.7075 0.250 1 484 101 49 LYS N N 115.7510 0.250 1 485 102 50 ASN H H 7.6870 0.006 1 486 102 50 ASN HA H 4.3050 0.006 1 487 102 50 ASN HB2 H 3.0000 0.006 2 488 102 50 ASN HB3 H 2.3940 0.006 2 489 102 50 ASN HD21 H 7.9570 0.006 1 490 102 50 ASN HD22 H 6.6610 0.006 1 491 102 50 ASN C C 177.9330 0.250 1 492 102 50 ASN CA C 55.4710 0.250 1 493 102 50 ASN CB C 36.9300 0.250 1 494 102 50 ASN CG C 174.4680 0.250 1 495 102 50 ASN N N 120.8800 0.250 1 496 102 50 ASN ND2 N 110.8000 0.250 1 497 103 51 LEU H H 7.9720 0.006 1 498 103 51 LEU HA H 4.1300 0.006 1 499 103 51 LEU HB2 H 1.1270 0.006 1 500 103 51 LEU HB3 H 1.6960 0.006 1 501 103 51 LEU HG H 1.4510 0.006 1 502 103 51 LEU HD1 H 0.5720 0.006 2 503 103 51 LEU HD2 H 0.5790 0.006 2 504 103 51 LEU C C 177.3380 0.250 1 505 103 51 LEU CA C 56.4910 0.250 1 506 103 51 LEU CB C 41.4800 0.250 1 507 103 51 LEU CG C 27.4500 0.250 1 508 103 51 LEU CD1 C 24.1400 0.250 2 509 103 51 LEU CD2 C 26.5800 0.250 2 510 103 51 LEU N N 118.6610 0.250 1 511 104 52 LEU H H 7.1640 0.006 1 512 104 52 LEU HA H 4.2980 0.006 1 513 104 52 LEU HB2 H 1.8320 0.006 1 514 104 52 LEU HB3 H 1.5100 0.006 1 515 104 52 LEU HG H 1.9110 0.006 1 516 104 52 LEU HD1 H 0.8450 0.006 2 517 104 52 LEU HD2 H 0.6330 0.006 2 518 104 52 LEU C C 177.4760 0.250 1 519 104 52 LEU CA C 55.8060 0.250 1 520 104 52 LEU CB C 42.5440 0.250 1 521 104 52 LEU CG C 26.3700 0.250 1 522 104 52 LEU CD1 C 25.7100 0.250 2 523 104 52 LEU CD2 C 22.4200 0.250 2 524 104 52 LEU N N 115.5300 0.250 1 525 105 53 SER H H 7.5180 0.006 1 526 105 53 SER HA H 4.6000 0.006 1 527 105 53 SER HB2 H 3.8470 0.006 2 528 105 53 SER HB3 H 3.6450 0.006 2 529 105 53 SER C C 173.2730 0.250 1 530 105 53 SER CA C 59.4230 0.250 1 531 105 53 SER CB C 66.0130 0.250 1 532 105 53 SER N N 110.4480 0.250 1 533 106 54 GLY H H 7.3550 0.006 1 534 106 54 GLY HA2 H 3.8800 0.006 2 535 106 54 GLY HA3 H 3.8010 0.006 2 536 106 54 GLY C C 169.7710 0.250 1 537 106 54 GLY CA C 46.5100 0.250 1 538 106 54 GLY N N 107.1860 0.250 1 539 107 55 ALA H H 7.9810 0.006 1 540 107 55 ALA HA H 4.5280 0.006 1 541 107 55 ALA HB H 1.2020 0.006 1 542 107 55 ALA C C 174.9980 0.250 1 543 107 55 ALA CA C 49.5310 0.250 1 544 107 55 ALA CB C 22.2600 0.250 1 545 107 55 ALA N N 123.4440 0.250 1 546 108 56 ALA H H 9.0130 0.006 1 547 108 56 ALA HA H 5.4100 0.006 1 548 108 56 ALA HB H 1.0600 0.006 1 549 108 56 ALA C C 177.3380 0.250 1 550 108 56 ALA CA C 49.5640 0.250 1 551 108 56 ALA CB C 23.0800 0.250 1 552 108 56 ALA N N 124.3870 0.250 1 553 109 57 THR H H 8.2530 0.006 1 554 109 57 THR HA H 4.2160 0.006 1 555 109 57 THR HB H 4.0160 0.006 1 556 109 57 THR HG2 H 1.0680 0.006 1 557 109 57 THR C C 174.8180 0.250 1 558 109 57 THR CA C 61.8420 0.250 1 559 109 57 THR CB C 69.0730 0.250 1 560 109 57 THR CG2 C 23.3300 0.250 1 561 109 57 THR N N 111.7760 0.250 1 562 110 58 VAL H H 6.9950 0.006 1 563 110 58 VAL HA H 3.8740 0.006 1 564 110 58 VAL HB H 1.5400 0.006 1 565 110 58 VAL HG1 H 0.7000 0.006 2 566 110 58 VAL HG2 H 0.7880 0.006 2 567 110 58 VAL C C 175.7690 0.250 1 568 110 58 VAL CA C 63.9390 0.250 1 569 110 58 VAL CB C 33.6500 0.250 1 570 110 58 VAL CG1 C 22.9600 0.250 1 571 110 58 VAL CG2 C 22.0800 0.250 1 572 110 58 VAL N N 119.1770 0.250 1 573 111 59 LYS H H 7.5030 0.006 1 574 111 59 LYS HA H 4.6550 0.006 1 575 111 59 LYS HB2 H 1.9200 0.006 2 576 111 59 LYS HB3 H 1.8370 0.006 2 577 111 59 LYS HG2 H 1.5890 0.006 2 578 111 59 LYS HG3 H 1.1040 0.006 2 579 111 59 LYS HD2 H 1.5380 0.006 2 580 111 59 LYS HD3 H 1.7820 0.006 2 581 111 59 LYS HE2 H 3.1430 0.006 1 582 111 59 LYS HE3 H 2.8180 0.006 1 583 111 59 LYS C C 176.6460 0.250 1 584 111 59 LYS CA C 54.4500 0.250 1 585 111 59 LYS CB C 33.2200 0.250 1 586 111 59 LYS CG C 24.6400 0.250 1 587 111 59 LYS CD C 28.2000 0.250 1 588 111 59 LYS CE C 42.2800 0.250 1 589 111 59 LYS N N 116.9180 0.250 1 590 112 60 GLU H H 8.7280 0.006 1 591 112 60 GLU HA H 4.0640 0.006 1 592 112 60 GLU HB2 H 1.9530 0.006 2 593 112 60 GLU HB3 H 1.8850 0.006 2 594 112 60 GLU HG2 H 2.2340 0.006 2 595 112 60 GLU HG3 H 2.2730 0.006 2 596 112 60 GLU C C 176.7250 0.250 1 597 112 60 GLU CA C 57.4030 0.250 1 598 112 60 GLU CB C 30.2600 0.250 1 599 112 60 GLU CG C 36.2700 0.250 1 600 112 60 GLU N N 121.2740 0.250 1 601 113 61 ASN H H 8.6380 0.006 1 602 113 61 ASN HA H 4.5700 0.006 1 603 113 61 ASN HB2 H 2.8400 0.006 2 604 113 61 ASN HB3 H 2.7900 0.006 2 605 113 61 ASN HD21 H 7.6000 0.006 1 606 113 61 ASN HD22 H 6.9090 0.006 1 607 113 61 ASN C C 174.6520 0.250 1 608 113 61 ASN CA C 53.2300 0.250 1 609 113 61 ASN CB C 37.4700 0.250 1 610 113 61 ASN CG C 177.9660 0.250 1 611 113 61 ASN N N 115.2890 0.250 1 612 113 61 ASN ND2 N 113.7810 0.250 1 613 114 62 GLN H H 7.7890 0.006 1 614 114 62 GLN HA H 4.3330 0.006 1 615 114 62 GLN HB2 H 2.0180 0.006 2 616 114 62 GLN HB3 H 1.7740 0.006 2 617 114 62 GLN HG2 H 2.2750 0.006 2 618 114 62 GLN HG3 H 2.2300 0.006 2 619 114 62 GLN HE21 H 7.7520 0.006 1 620 114 62 GLN C C 175.5150 0.250 1 621 114 62 GLN CA C 55.9510 0.250 1 622 114 62 GLN CB C 30.3200 0.250 1 623 114 62 GLN CG C 34.3400 0.250 1 624 114 62 GLN N N 116.5280 0.250 1 625 114 62 GLN NE2 N 107.6820 0.250 1 626 115 63 VAL H H 9.4230 0.006 1 627 115 63 VAL HA H 4.2850 0.006 1 628 115 63 VAL HB H 1.8320 0.006 1 629 115 63 VAL HG1 H 0.8600 0.006 2 630 115 63 VAL C C 174.6520 0.250 1 631 115 63 VAL CA C 61.2270 0.250 1 632 115 63 VAL CB C 35.3570 0.250 1 633 115 63 VAL CG2 C 20.8800 0.250 1 634 115 63 VAL N N 125.5040 0.250 1 635 116 64 MET H H 8.6010 0.006 1 636 116 64 MET HA H 2.6390 0.006 1 637 116 64 MET HB2 H 0.3350 0.006 1 638 116 64 MET HB3 H 1.2310 0.006 1 639 116 64 MET HG2 H 1.1730 0.006 1 640 116 64 MET HG3 H 2.3350 0.006 1 641 116 64 MET HE H 2.0050 0.006 1 642 116 64 MET C C 175.5150 0.250 1 643 116 64 MET CA C 59.2840 0.250 1 644 116 64 MET CB C 31.3100 0.250 1 645 116 64 MET CG C 34.3400 0.250 1 646 116 64 MET CE C 17.9880 0.250 1 647 116 64 MET N N 126.3190 0.250 1 648 117 65 GLY H H 5.8070 0.006 1 649 117 65 GLY HA2 H 3.7700 0.006 2 650 117 65 GLY HA3 H 3.2270 0.006 2 651 117 65 GLY C C 172.0300 0.250 1 652 117 65 GLY CA C 45.6100 0.250 1 653 117 65 GLY N N 104.8650 0.250 1 654 118 66 LYS H H 7.6060 0.006 1 655 118 66 LYS HA H 4.8690 0.006 1 656 118 66 LYS HB2 H 1.5990 0.006 2 657 118 66 LYS HB3 H 1.5100 0.006 2 658 118 66 LYS HG2 H 1.2550 0.006 2 659 118 66 LYS HG3 H 1.1780 0.006 2 660 118 66 LYS HD2 H 1.5820 0.006 2 661 118 66 LYS HD3 H 1.6300 0.006 2 662 118 66 LYS HE2 H 2.9250 0.006 1 663 118 66 LYS HE3 H 2.8640 0.006 1 664 118 66 LYS C C 177.0680 0.250 1 665 118 66 LYS CA C 53.6230 0.250 1 666 118 66 LYS CB C 35.7400 0.250 1 667 118 66 LYS CG C 24.2121 0.250 1 668 118 66 LYS CD C 28.4800 0.250 1 669 118 66 LYS CE C 41.8520 0.250 1 670 118 66 LYS N N 117.2720 0.250 1 671 119 67 GLY H H 9.2120 0.006 1 672 119 67 GLY HA2 H 3.8110 0.006 2 673 119 67 GLY HA3 H 3.7530 0.006 2 674 119 67 GLY C C 172.3080 0.250 1 675 119 67 GLY CA C 45.5000 0.250 1 676 119 67 GLY N N 112.5640 0.250 1 677 120 68 ASN H H 8.7130 0.006 1 678 120 68 ASN HA H 4.8140 0.006 1 679 120 68 ASN HB2 H 3.0350 0.006 2 680 120 68 ASN HB3 H 2.4200 0.006 2 681 120 68 ASN HD21 H 6.6950 0.006 1 682 120 68 ASN HD22 H 6.3790 0.006 1 683 120 68 ASN C C 174.3090 0.250 1 684 120 68 ASN CA C 51.1790 0.250 1 685 120 68 ASN CB C 36.8600 0.250 1 686 120 68 ASN CG C 176.8940 0.250 1 687 120 68 ASN N N 118.8750 0.250 1 688 120 68 ASN ND2 N 105.8750 0.250 1 689 121 69 TYR H H 8.4610 0.006 1 690 121 69 TYR HA H 3.9140 0.006 1 691 121 69 TYR HB2 H 3.0800 0.006 1 692 121 69 TYR HB3 H 2.7390 0.006 1 693 121 69 TYR HD2 H 6.7940 0.006 1 694 121 69 TYR HE2 H 6.4170 0.006 1 695 121 69 TYR C C 172.4110 0.250 1 696 121 69 TYR CA C 59.2500 0.250 1 697 121 69 TYR CB C 38.1700 0.250 1 698 121 69 TYR CD2 C 133.5460 0.250 1 699 121 69 TYR CE2 C 117.9550 0.250 1 700 121 69 TYR N N 129.2840 0.250 1 701 122 70 ALA H H 6.6480 0.006 1 702 122 70 ALA HA H 5.4580 0.006 1 703 122 70 ALA HB H 1.0200 0.006 1 704 122 70 ALA C C 177.2420 0.250 1 705 122 70 ALA CA C 50.4260 0.250 1 706 122 70 ALA CB C 20.8340 0.250 1 707 122 70 ALA N N 128.8580 0.250 1 708 123 71 LEU H H 9.3760 0.006 1 709 123 71 LEU HA H 5.1030 0.006 1 710 123 71 LEU HB2 H 1.8340 0.006 1 711 123 71 LEU HB3 H 1.2080 0.006 1 712 123 71 LEU HG H 1.4210 0.006 1 713 123 71 LEU HD1 H 0.7840 0.006 2 714 123 71 LEU HD2 H 0.8680 0.006 2 715 123 71 LEU C C 173.9610 0.250 1 716 123 71 LEU CA C 52.9810 0.250 1 717 123 71 LEU CB C 48.2290 0.250 1 718 123 71 LEU CG C 26.5400 0.250 1 719 123 71 LEU CD1 C 25.4900 0.250 2 720 123 71 LEU CD2 C 27.0800 0.250 2 721 123 71 LEU N N 124.6940 0.250 1 722 124 72 ALA H H 9.2350 0.006 1 723 124 72 ALA HA H 5.6300 0.006 1 724 124 72 ALA HB H 1.1190 0.006 1 725 124 72 ALA C C 175.1610 0.250 1 726 124 72 ALA CA C 49.0870 0.250 1 727 124 72 ALA CB C 23.2800 0.250 1 728 124 72 ALA N N 123.2750 0.250 1 729 125 73 GLY H H 7.6930 0.006 1 730 125 73 GLY HA2 H 4.1750 0.006 2 731 125 73 GLY HA3 H 2.3680 0.006 2 732 125 73 GLY C C 173.1620 0.250 1 733 125 73 GLY CA C 43.6755 0.250 1 734 125 73 GLY N N 103.7410 0.250 1 735 126 74 HIS HA H 4.6350 0.006 1 736 126 74 HIS HB2 H 2.8400 0.006 1 737 126 74 HIS HB3 H 2.8870 0.006 1 738 126 74 HIS HE1 H 7.7100 0.006 1 739 126 74 HIS CA C 56.7760 0.250 1 740 126 74 HIS CB C 33.4500 0.250 1 741 128 76 MET H H 7.8890 0.006 1 742 128 76 MET HA H 4.7220 0.006 1 743 128 76 MET HB2 H 1.4750 0.006 1 744 128 76 MET HB3 H 2.2760 0.006 1 745 128 76 MET HG2 H 2.2920 0.006 1 746 128 76 MET HG3 H 2.6310 0.006 1 747 128 76 MET HE H 1.8220 0.006 1 748 128 76 MET C C 175.8150 0.250 1 749 128 76 MET CA C 52.4810 0.250 1 750 128 76 MET CB C 31.8500 0.250 1 751 128 76 MET CG C 32.6820 0.250 1 752 128 76 MET CE C 16.2850 0.250 1 753 128 76 MET N N 121.5140 0.250 1 754 129 77 SER H H 9.0170 0.006 1 755 129 77 SER HA H 4.2320 0.006 1 756 129 77 SER HB2 H 3.9010 0.006 2 757 129 77 SER HB3 H 4.1360 0.006 2 758 129 77 SER C C 172.9770 0.250 1 759 129 77 SER CA C 58.8900 0.250 1 760 129 77 SER CB C 61.5610 0.250 1 761 129 77 SER N N 112.8510 0.250 1 762 130 78 LYS H H 7.1110 0.006 1 763 130 78 LYS HA H 4.4900 0.006 1 764 130 78 LYS HB2 H 1.3160 0.006 2 765 130 78 LYS HB3 H 1.5520 0.006 2 766 130 78 LYS HG2 H 1.3230 0.006 2 767 130 78 LYS C C 173.6700 0.250 1 768 130 78 LYS CA C 54.5750 0.250 1 769 130 78 LYS CB C 36.0200 0.250 1 770 130 78 LYS CG C 24.7400 0.250 1 771 130 78 LYS CD C 29.0200 0.250 1 772 130 78 LYS CE C 41.8500 0.250 1 773 130 78 LYS N N 116.7730 0.250 1 774 131 79 LYS H H 8.1820 0.006 1 775 131 79 LYS HA H 4.5240 0.006 1 776 131 79 LYS HB2 H 1.6390 0.006 2 777 131 79 LYS HB3 H 1.7210 0.006 2 778 131 79 LYS HG3 H 1.3200 0.006 2 779 131 79 LYS HD3 H 1.4940 0.006 2 780 131 79 LYS C C 178.5840 0.250 1 781 131 79 LYS CA C 57.2000 0.250 1 782 131 79 LYS CB C 32.3500 0.250 1 783 131 79 LYS CG C 24.5800 0.250 1 784 131 79 LYS N N 125.6100 0.250 1 785 132 80 GLY H H 10.0670 0.006 1 786 132 80 GLY HA3 H 4.0210 0.006 2 787 132 80 GLY C C 174.6530 0.250 1 788 132 80 GLY CA C 45.3600 0.250 1 789 132 80 GLY N N 115.1910 0.250 1 790 133 81 VAL H H 7.8070 0.006 1 791 133 81 VAL HA H 4.2780 0.006 1 792 133 81 VAL HB H 2.0290 0.006 1 793 133 81 VAL HG1 H 0.7860 0.006 2 794 133 81 VAL HG2 H 0.9230 0.006 2 795 133 81 VAL C C 176.0350 0.250 1 796 133 81 VAL CA C 61.6540 0.250 1 797 133 81 VAL CB C 32.6000 0.250 1 798 133 81 VAL CG1 C 21.2000 0.250 1 799 133 81 VAL CG2 C 21.9630 0.250 1 800 133 81 VAL N N 119.3930 0.250 1 801 134 82 LEU H H 9.9710 0.006 1 802 134 82 LEU HA H 3.7690 0.006 1 803 134 82 LEU HB2 H 2.0040 0.006 1 804 134 82 LEU HB3 H 1.6730 0.006 1 805 134 82 LEU HG H 1.1350 0.006 1 806 134 82 LEU HD1 H 0.7730 0.006 2 807 134 82 LEU HD2 H 1.7670 0.006 2 808 134 82 LEU C C 175.6920 0.250 1 809 134 82 LEU CA C 57.2770 0.250 1 810 134 82 LEU CB C 38.6500 0.250 1 811 134 82 LEU CG C 26.4610 0.250 1 812 134 82 LEU CD1 C 20.8600 0.250 2 813 134 82 LEU CD2 C 27.3030 0.250 2 814 134 82 LEU N N 129.8100 0.250 1 815 135 83 PHE H H 8.9100 0.006 1 816 135 83 PHE HA H 5.0490 0.006 1 817 135 83 PHE HB2 H 2.8040 0.006 1 818 135 83 PHE HB3 H 3.6770 0.006 1 819 135 83 PHE HD1 H 6.9760 0.006 1 820 135 83 PHE HE1 H 6.9760 0.006 1 821 135 83 PHE HZ H 6.7700 0.006 1 822 135 83 PHE C C 175.8570 0.250 1 823 135 83 PHE CA C 54.2710 0.250 1 824 135 83 PHE CB C 35.9800 0.250 1 825 135 83 PHE CD1 C 129.7000 0.250 1 826 135 83 PHE CE1 C 129.7000 0.250 1 827 135 83 PHE CZ C 128.3900 0.250 1 828 135 83 PHE N N 122.7520 0.250 1 829 136 84 SER H H 8.4680 0.006 1 830 136 84 SER HA H 4.5300 0.006 1 831 136 84 SER HB2 H 3.8960 0.006 2 832 136 84 SER HB3 H 3.7530 0.006 2 833 136 84 SER C C 174.7760 0.250 1 834 136 84 SER CA C 62.5580 0.250 1 835 136 84 SER CB C 64.3250 0.250 1 836 136 84 SER N N 114.4480 0.250 1 837 137 85 ASP H H 9.5970 0.006 1 838 137 85 ASP HA H 4.9350 0.006 1 839 137 85 ASP HB2 H 2.2060 0.006 2 840 137 85 ASP HB3 H 2.8010 0.006 2 841 137 85 ASP C C 178.2610 0.250 1 842 137 85 ASP CA C 54.2650 0.250 1 843 137 85 ASP CB C 42.2200 0.250 1 844 137 85 ASP N N 115.9280 0.250 1 845 138 86 ILE H H 7.0020 0.006 1 846 138 86 ILE HA H 3.5610 0.006 1 847 138 86 ILE HB H 1.5840 0.006 1 848 138 86 ILE HG12 H 1.3610 0.006 1 849 138 86 ILE HG13 H 0.8980 0.006 1 850 138 86 ILE HG2 H 0.2160 0.006 1 851 138 86 ILE HD1 H 0.2770 0.006 1 852 138 86 ILE C C 175.4460 0.250 1 853 138 86 ILE CA C 65.5750 0.250 1 854 138 86 ILE CB C 37.4000 0.250 1 855 138 86 ILE CG1 C 24.9200 0.250 1 856 138 86 ILE CG2 C 17.1800 0.250 1 857 138 86 ILE CD1 C 15.0100 0.250 1 858 138 86 ILE N N 114.4040 0.250 1 859 139 87 ALA H H 8.1490 0.006 1 860 139 87 ALA HA H 3.6250 0.006 1 861 139 87 ALA HB H 0.4220 0.006 1 862 139 87 ALA C C 177.2320 0.250 1 863 139 87 ALA CA C 52.9620 0.250 1 864 139 87 ALA CB C 16.1600 0.250 1 865 139 87 ALA N N 120.6820 0.250 1 866 140 88 SER H H 7.5920 0.006 1 867 140 88 SER HA H 4.2580 0.006 1 868 140 88 SER HB2 H 3.7790 0.006 2 869 140 88 SER HB3 H 3.8880 0.006 2 870 140 88 SER C C 174.3070 0.250 1 871 140 88 SER CA C 58.5780 0.250 1 872 140 88 SER CB C 63.8550 0.250 1 873 140 88 SER N N 111.8570 0.250 1 874 141 89 LEU H H 7.0850 0.006 1 875 141 89 LEU HA H 4.0680 0.006 1 876 141 89 LEU HB2 H 1.2270 0.006 1 877 141 89 LEU HB3 H 1.6820 0.006 1 878 141 89 LEU HG H 1.6900 0.006 1 879 141 89 LEU HD1 H 0.7400 0.006 2 880 141 89 LEU HD2 H 0.7670 0.006 2 881 141 89 LEU C C 174.6510 0.250 1 882 141 89 LEU CA C 55.4850 0.250 1 883 141 89 LEU CB C 42.3700 0.250 1 884 141 89 LEU CG C 27.6200 0.250 1 885 141 89 LEU CD1 C 26.2300 0.250 2 886 141 89 LEU CD2 C 24.2500 0.250 2 887 141 89 LEU N N 122.1510 0.250 1 888 142 90 LYS H H 8.7260 0.006 1 889 142 90 LYS HA H 4.4310 0.006 1 890 142 90 LYS HB3 H 1.6420 0.006 2 891 142 90 LYS HG2 H 1.3970 0.006 2 892 142 90 LYS HG3 H 1.3350 0.006 2 893 142 90 LYS HD2 H 1.5970 0.006 2 894 142 90 LYS HE2 H 2.9820 0.006 2 895 142 90 LYS C C 175.5380 0.250 1 896 142 90 LYS CA C 53.2573 0.250 1 897 142 90 LYS CB C 35.6730 0.250 1 898 142 90 LYS CG C 23.9600 0.250 1 899 142 90 LYS CD C 28.6900 0.250 1 900 142 90 LYS CE C 41.8060 0.250 1 901 142 90 LYS N N 118.6360 0.250 1 902 143 91 LYS H H 8.2490 0.006 1 903 143 91 LYS HA H 3.5660 0.006 1 904 143 91 LYS HB3 H 1.6200 0.006 2 905 143 91 LYS HG2 H 1.4550 0.006 2 906 143 91 LYS HG3 H 1.2140 0.006 2 907 143 91 LYS HD3 H 1.6790 0.006 2 908 143 91 LYS HE3 H 2.9820 0.006 1 909 143 91 LYS C C 177.5890 0.250 1 910 143 91 LYS CA C 58.0850 0.250 1 911 143 91 LYS CB C 32.0900 0.250 1 912 143 91 LYS CG C 24.9400 0.250 1 913 143 91 LYS CD C 29.4400 0.250 1 914 143 91 LYS CE C 41.8300 0.250 1 915 143 91 LYS N N 119.5430 0.250 1 916 144 92 GLY H H 9.2110 0.006 1 917 144 92 GLY HA2 H 3.4390 0.006 2 918 144 92 GLY HA3 H 4.4120 0.006 2 919 144 92 GLY C C 174.4790 0.250 1 920 144 92 GLY CA C 44.7100 0.250 1 921 144 92 GLY N N 115.1720 0.250 1 922 145 93 ASP H H 8.2660 0.006 1 923 145 93 ASP HA H 4.5460 0.006 1 924 145 93 ASP HB2 H 2.4240 0.006 2 925 145 93 ASP HB3 H 2.7030 0.006 2 926 145 93 ASP C C 175.6860 0.250 1 927 145 93 ASP CA C 55.7230 0.250 1 928 145 93 ASP CB C 41.2500 0.250 1 929 145 93 ASP N N 122.4590 0.250 1 930 146 94 LYS H H 8.0520 0.006 1 931 146 94 LYS HA H 5.0180 0.006 1 932 146 94 LYS HB2 H 1.7540 0.006 2 933 146 94 LYS HB3 H 1.2540 0.006 2 934 146 94 LYS HG2 H 1.5150 0.006 2 935 146 94 LYS HG3 H 1.5920 0.006 2 936 146 94 LYS HD2 H 1.5900 0.006 2 937 146 94 LYS HD3 H 1.4680 0.006 2 938 146 94 LYS HE3 H 2.9400 0.006 1 939 146 94 LYS C C 176.3790 0.250 1 940 146 94 LYS CA C 54.7000 0.250 1 941 146 94 LYS CB C 34.8100 0.250 1 942 146 94 LYS CG C 24.7950 0.250 1 943 146 94 LYS CD C 28.2000 0.250 1 944 146 94 LYS CE C 42.4000 0.250 1 945 146 94 LYS N N 117.8990 0.250 1 946 147 95 ILE H H 8.4530 0.006 1 947 147 95 ILE HA H 4.2890 0.006 1 948 147 95 ILE HB H 1.2800 0.006 1 949 147 95 ILE HG12 H 0.7060 0.006 1 950 147 95 ILE HG13 H 1.3660 0.006 1 951 147 95 ILE HG2 H 0.6820 0.006 1 952 147 95 ILE HD1 H 0.4050 0.006 1 953 147 95 ILE C C 173.2740 0.250 1 954 147 95 ILE CA C 60.5400 0.250 1 955 147 95 ILE CB C 42.7100 0.250 1 956 147 95 ILE CG1 C 26.4500 0.250 1 957 147 95 ILE CG2 C 17.4600 0.250 1 958 147 95 ILE CD1 C 15.0700 0.250 1 959 147 95 ILE N N 120.6510 0.250 1 960 148 96 TYR H H 9.2950 0.006 1 961 148 96 TYR HA H 5.5900 0.006 1 962 148 96 TYR HB2 H 2.9350 0.006 2 963 148 96 TYR HB3 H 2.5220 0.006 2 964 148 96 TYR HD1 H 6.8220 0.006 3 965 148 96 TYR HE1 H 6.5650 0.006 3 966 148 96 TYR C C 174.8260 0.250 1 967 148 96 TYR CA C 56.2370 0.250 1 968 148 96 TYR CB C 42.0500 0.250 1 969 148 96 TYR CD1 C 132.7700 0.250 1 970 148 96 TYR CE1 C 117.8400 0.250 1 971 148 96 TYR N N 124.5300 0.250 1 972 149 97 LEU H H 9.1890 0.006 1 973 149 97 LEU HA H 5.3950 0.006 1 974 149 97 LEU HB2 H 1.9270 0.006 1 975 149 97 LEU HB3 H 1.6400 0.006 1 976 149 97 LEU HG H 1.5940 0.006 1 977 149 97 LEU HD1 H 0.5230 0.006 2 978 149 97 LEU HD2 H 0.7150 0.006 2 979 149 97 LEU C C 175.1740 0.250 1 980 149 97 LEU CA C 52.5320 0.250 1 981 149 97 LEU CB C 46.3300 0.250 1 982 149 97 LEU CG C 26.8620 0.250 1 983 149 97 LEU CD1 C 26.4300 0.250 2 984 149 97 LEU CD2 C 24.1800 0.250 2 985 149 97 LEU N N 121.9990 0.250 1 986 150 98 TYR H H 8.8830 0.006 1 987 150 98 TYR HA H 5.6220 0.006 1 988 150 98 TYR HB2 H 2.6760 0.006 2 989 150 98 TYR HB3 H 3.1450 0.006 2 990 150 98 TYR HD2 H 6.8950 0.006 3 991 150 98 TYR HE2 H 6.6620 0.006 3 992 150 98 TYR C C 176.3790 0.250 1 993 150 98 TYR CA C 56.7000 0.250 1 994 150 98 TYR CB C 42.4500 0.250 1 995 150 98 TYR CD2 C 132.8800 0.250 1 996 150 98 TYR CE2 C 119.0000 0.250 1 997 150 98 TYR N N 117.9540 0.250 1 998 151 99 ASP H H 8.1450 0.006 1 999 151 99 ASP HA H 5.0200 0.006 1 1000 151 99 ASP HB2 H 3.5600 0.006 2 1001 151 99 ASP HB3 H 3.4290 0.006 2 1002 151 99 ASP C C 176.7250 0.250 1 1003 151 99 ASP CA C 52.4500 0.250 1 1004 151 99 ASP CB C 40.7500 0.250 1 1005 151 99 ASP N N 122.1480 0.250 1 1006 152 100 ASN H H 8.4200 0.006 1 1007 152 100 ASN HA H 4.5500 0.006 1 1008 152 100 ASN HB2 H 2.8840 0.006 2 1009 152 100 ASN HB3 H 2.8580 0.006 2 1010 152 100 ASN HD21 H 7.7030 0.006 1 1011 152 100 ASN HD22 H 6.9780 0.006 1 1012 152 100 ASN C C 175.5140 0.250 1 1013 152 100 ASN CA C 55.7040 0.250 1 1014 152 100 ASN CB C 38.1700 0.250 1 1015 152 100 ASN CG C 177.2400 0.250 1 1016 152 100 ASN N N 114.9970 0.250 1 1017 152 100 ASN ND2 N 113.9240 0.250 1 1018 153 101 GLU H H 8.3770 0.006 1 1019 153 101 GLU HA H 4.5210 0.006 1 1020 153 101 GLU HB2 H 1.9850 0.006 2 1021 153 101 GLU HB3 H 1.8910 0.006 2 1022 153 101 GLU HG2 H 2.1240 0.006 2 1023 153 101 GLU HG3 H 2.1440 0.006 2 1024 153 101 GLU C C 175.6890 0.250 1 1025 153 101 GLU CA C 57.8000 0.250 1 1026 153 101 GLU CB C 33.5900 0.250 1 1027 153 101 GLU CG C 36.3100 0.250 1 1028 153 101 GLU N N 116.8920 0.250 1 1029 154 102 ASN H H 9.2370 0.006 1 1030 154 102 ASN HA H 5.2870 0.006 1 1031 154 102 ASN HB2 H 2.2400 0.006 2 1032 154 102 ASN HB3 H 1.5020 0.006 2 1033 154 102 ASN HD21 H 7.3390 0.006 1 1034 154 102 ASN HD22 H 6.7810 0.006 1 1035 154 102 ASN C C 172.2360 0.250 1 1036 154 102 ASN CA C 52.7000 0.250 1 1037 154 102 ASN CB C 43.0700 0.250 1 1038 154 102 ASN CG C 175.5170 0.250 1 1039 154 102 ASN N N 119.1460 0.250 1 1040 154 102 ASN ND2 N 114.0350 0.250 1 1041 155 103 GLU H H 8.6600 0.006 1 1042 155 103 GLU HA H 4.5100 0.006 1 1043 155 103 GLU HB2 H 1.7910 0.006 2 1044 155 103 GLU HB3 H 1.8260 0.006 2 1045 155 103 GLU HG2 H 1.6750 0.006 2 1046 155 103 GLU HG3 H 1.7050 0.006 2 1047 155 103 GLU C C 174.4780 0.250 1 1048 155 103 GLU CA C 54.1800 0.250 1 1049 155 103 GLU CB C 33.9600 0.250 1 1050 155 103 GLU CG C 37.7400 0.250 1 1051 155 103 GLU N N 118.3670 0.250 1 1052 156 104 TYR H H 9.5720 0.006 1 1053 156 104 TYR HA H 4.6880 0.006 1 1054 156 104 TYR HB2 H 2.8300 0.006 2 1055 156 104 TYR HB3 H 2.4510 0.006 2 1056 156 104 TYR HD1 H 6.8000 0.006 3 1057 156 104 TYR HE1 H 6.2670 0.006 3 1058 156 104 TYR HE2 H 6.4870 0.006 3 1059 156 104 TYR C C 173.2720 0.250 1 1060 156 104 TYR CA C 56.3240 0.250 1 1061 156 104 TYR CB C 39.8300 0.250 1 1062 156 104 TYR CD1 C 134.0400 0.250 1 1063 156 104 TYR CE1 C 118.7200 0.250 1 1064 156 104 TYR CE2 C 118.4240 0.250 1 1065 156 104 TYR N N 129.0080 0.250 1 1066 157 105 GLU H H 8.7460 0.006 1 1067 157 105 GLU HA H 4.5340 0.006 1 1068 157 105 GLU HB2 H 1.8350 0.006 2 1069 157 105 GLU HB3 H 1.7940 0.006 2 1070 157 105 GLU C C 173.6230 0.250 1 1071 157 105 GLU CA C 54.9750 0.250 1 1072 157 105 GLU CB C 31.9700 0.250 1 1073 157 105 GLU N N 125.4640 0.250 1 1074 158 106 TYR H H 9.4750 0.006 1 1075 158 106 TYR HA H 5.3220 0.006 1 1076 158 106 TYR HB2 H 2.6290 0.006 2 1077 158 106 TYR HB3 H 2.2020 0.006 2 1078 158 106 TYR HD1 H 6.4900 0.006 3 1079 158 106 TYR HE1 H 6.0610 0.006 3 1080 158 106 TYR C C 174.3090 0.250 1 1081 158 106 TYR CA C 55.8830 0.250 1 1082 158 106 TYR CB C 42.3250 0.250 1 1083 158 106 TYR CD1 C 132.7600 0.250 1 1084 158 106 TYR CE1 C 117.3070 0.250 1 1085 158 106 TYR N N 125.8600 0.250 1 1086 159 107 ALA H H 8.8180 0.006 1 1087 159 107 ALA HA H 5.0610 0.006 1 1088 159 107 ALA HB H 1.1520 0.006 1 1089 159 107 ALA C C 176.7840 0.250 1 1090 159 107 ALA CA C 49.8810 0.250 1 1091 159 107 ALA CB C 21.5300 0.250 1 1092 159 107 ALA N N 122.7220 0.250 1 1093 160 108 VAL H H 9.1120 0.006 1 1094 160 108 VAL HA H 4.0490 0.006 1 1095 160 108 VAL HB H 2.1590 0.006 1 1096 160 108 VAL HG1 H 0.5860 0.006 2 1097 160 108 VAL HG2 H 0.8020 0.006 2 1098 160 108 VAL C C 177.8680 0.250 1 1099 160 108 VAL CA C 63.9540 0.250 1 1100 160 108 VAL CB C 32.4300 0.250 1 1101 160 108 VAL CG1 C 21.2800 0.250 1 1102 160 108 VAL CG2 C 23.9400 0.250 1 1103 160 108 VAL N N 122.4070 0.250 1 1104 161 109 THR H H 10.2540 0.006 1 1105 161 109 THR HA H 4.4070 0.006 1 1106 161 109 THR HB H 4.1660 0.006 1 1107 161 109 THR HG2 H 1.2030 0.006 1 1108 161 109 THR C C 174.9980 0.250 1 1109 161 109 THR CA C 61.8560 0.250 1 1110 161 109 THR CB C 69.4870 0.250 1 1111 161 109 THR CG2 C 22.2700 0.250 1 1112 161 109 THR N N 121.9360 0.250 1 1113 162 110 GLY H H 7.3870 0.006 1 1114 162 110 GLY HA2 H 3.9060 0.006 2 1115 162 110 GLY HA3 H 4.0700 0.006 2 1116 162 110 GLY C C 169.8210 0.250 1 1117 162 110 GLY CA C 45.7700 0.250 1 1118 162 110 GLY N N 110.0830 0.250 1 1119 163 111 VAL H H 8.0550 0.006 1 1120 163 111 VAL HA H 4.9700 0.006 1 1121 163 111 VAL HB H 1.8450 0.006 1 1122 163 111 VAL HG2 H 0.8280 0.006 2 1123 163 111 VAL C C 175.5210 0.250 1 1124 163 111 VAL CA C 61.0930 0.250 1 1125 163 111 VAL CB C 34.6000 0.250 1 1126 163 111 VAL CG2 C 20.6080 0.250 1 1127 163 111 VAL N N 120.1010 0.250 1 1128 164 112 SER H H 9.0730 0.006 1 1129 164 112 SER HA H 4.8710 0.006 1 1130 164 112 SER HB2 H 3.7460 0.006 2 1131 164 112 SER HB3 H 3.6730 0.006 2 1132 164 112 SER C C 171.8890 0.250 1 1133 164 112 SER CA C 56.9040 0.250 1 1134 164 112 SER CB C 66.0750 0.250 1 1135 164 112 SER N N 121.0700 0.250 1 1136 165 113 GLU H H 8.3560 0.006 1 1137 165 113 GLU HA H 5.5330 0.006 1 1138 165 113 GLU HB2 H 1.7860 0.006 2 1139 165 113 GLU HG2 H 2.0460 0.006 2 1140 165 113 GLU HG3 H 1.8290 0.006 2 1141 165 113 GLU C C 176.7200 0.250 1 1142 165 113 GLU CA C 54.5240 0.250 1 1143 165 113 GLU CB C 32.6590 0.250 1 1144 165 113 GLU CG C 36.6900 0.250 1 1145 165 113 GLU N N 120.3580 0.250 1 1146 166 114 VAL H H 8.9070 0.006 1 1147 166 114 VAL HA H 5.0240 0.006 1 1148 166 114 VAL HB H 2.2720 0.006 1 1149 166 114 VAL HG1 H 0.5930 0.006 2 1150 166 114 VAL HG2 H 0.8290 0.006 2 1151 166 114 VAL C C 175.2550 0.250 1 1152 166 114 VAL CA C 58.2480 0.250 1 1153 166 114 VAL CB C 36.4030 0.250 1 1154 166 114 VAL CG1 C 19.3300 0.250 1 1155 166 114 VAL CG2 C 21.3000 0.250 1 1156 166 114 VAL N N 116.1980 0.250 1 1157 167 115 THR H H 7.8540 0.006 1 1158 167 115 THR HA H 4.6110 0.006 1 1159 167 115 THR HB H 4.5280 0.006 1 1160 167 115 THR HG2 H 1.3190 0.006 1 1161 167 115 THR CA C 60.4500 0.250 1 1162 167 115 THR CB C 67.2820 0.250 1 1163 167 115 THR CG2 C 22.8072 0.250 1 1164 167 115 THR N N 111.6250 0.250 1 1165 168 116 PRO HA H 4.0110 0.006 1 1166 168 116 PRO HB2 H 2.0600 0.006 2 1167 168 116 PRO HB3 H 2.1450 0.006 2 1168 168 116 PRO HG2 H 1.7260 0.006 2 1169 168 116 PRO HG3 H 2.0700 0.006 2 1170 168 116 PRO HD2 H 3.6730 0.006 2 1171 168 116 PRO HD3 H 3.8260 0.006 2 1172 168 116 PRO C C 174.3160 0.250 1 1173 168 116 PRO CA C 65.1210 0.250 1 1174 168 116 PRO CB C 31.6600 0.250 1 1175 168 116 PRO CG C 28.4000 0.250 1 1176 168 116 PRO CD C 50.9400 0.250 1 1177 169 117 ASP H H 8.4570 0.006 1 1178 169 117 ASP HA H 4.5880 0.006 1 1179 169 117 ASP HB2 H 2.6090 0.006 2 1180 169 117 ASP HB3 H 2.8280 0.006 2 1181 169 117 ASP C C 177.3610 0.250 1 1182 169 117 ASP CA C 53.3300 0.250 1 1183 169 117 ASP CB C 39.8300 0.250 1 1184 169 117 ASP N N 112.2980 0.250 1 1185 170 118 LYS H H 7.4390 0.006 1 1186 170 118 LYS HA H 4.5660 0.006 1 1187 170 118 LYS HB2 H 1.7910 0.006 2 1188 170 118 LYS HB3 H 1.9490 0.006 2 1189 170 118 LYS HG2 H 1.4530 0.006 2 1190 170 118 LYS HD2 H 1.5330 0.006 2 1191 170 118 LYS C C 175.1230 0.250 1 1192 170 118 LYS CA C 54.4250 0.250 1 1193 170 118 LYS CB C 29.1000 0.250 1 1194 170 118 LYS CG C 24.7100 0.250 1 1195 170 118 LYS CD C 28.1400 0.250 1 1196 170 118 LYS N N 123.5490 0.250 1 1197 171 119 TRP H H 8.2660 0.006 1 1198 171 119 TRP HA H 3.9060 0.006 1 1199 171 119 TRP HB2 H 3.0820 0.006 2 1200 171 119 TRP HB3 H 3.1840 0.006 2 1201 171 119 TRP HD1 H 7.1800 0.006 1 1202 171 119 TRP HE3 H 7.3640 0.006 1 1203 171 119 TRP HZ2 H 7.3640 0.006 1 1204 171 119 TRP HZ3 H 6.8640 0.006 1 1205 171 119 TRP HH2 H 7.0460 0.006 1 1206 171 119 TRP C C 175.7920 0.250 1 1207 171 119 TRP CA C 59.3930 0.250 1 1208 171 119 TRP CB C 29.2990 0.250 1 1209 171 119 TRP CD1 C 127.3100 0.250 1 1210 171 119 TRP CE3 C 120.3600 0.250 1 1211 171 119 TRP CZ2 C 114.8200 0.250 1 1212 171 119 TRP CZ3 C 121.3800 0.250 1 1213 171 119 TRP CH2 C 124.3500 0.250 1 1214 171 119 TRP N N 124.9120 0.250 1 1215 172 120 GLU H H 8.9080 0.006 1 1216 172 120 GLU HA H 3.9910 0.006 1 1217 172 120 GLU HB2 H 1.9500 0.006 2 1218 172 120 GLU HB3 H 1.9900 0.006 2 1219 172 120 GLU HG2 H 1.9600 0.006 2 1220 172 120 GLU HG3 H 2.0630 0.006 2 1221 172 120 GLU C C 178.5840 0.250 1 1222 172 120 GLU CA C 58.8100 0.250 1 1223 172 120 GLU CB C 28.7000 0.250 1 1224 172 120 GLU CG C 35.4500 0.250 1 1225 172 120 GLU N N 115.0220 0.250 1 1226 173 121 VAL H H 7.3590 0.006 1 1227 173 121 VAL HA H 4.1510 0.006 1 1228 173 121 VAL HB H 2.2100 0.006 1 1229 173 121 VAL HG1 H 0.9320 0.006 2 1230 173 121 VAL HG2 H 1.0180 0.006 2 1231 173 121 VAL C C 176.8530 0.250 1 1232 173 121 VAL CA C 64.5300 0.250 1 1233 173 121 VAL CB C 31.0900 0.250 1 1234 173 121 VAL CG1 C 19.4800 0.250 1 1235 173 121 VAL CG2 C 21.4400 0.250 1 1236 173 121 VAL N N 114.5730 0.250 1 1237 174 122 VAL H H 7.5870 0.006 1 1238 174 122 VAL HA H 3.9890 0.006 1 1239 174 122 VAL HB H 1.7120 0.006 1 1240 174 122 VAL HG1 H -0.1940 0.006 2 1241 174 122 VAL HG2 H 0.4040 0.006 2 1242 174 122 VAL C C 174.9790 0.250 1 1243 174 122 VAL CA C 60.7930 0.250 1 1244 174 122 VAL CB C 31.2000 0.250 1 1245 174 122 VAL CG1 C 16.8200 0.250 1 1246 174 122 VAL CG2 C 22.9100 0.250 1 1247 174 122 VAL N N 109.2300 0.250 1 1248 175 123 GLU H H 6.7750 0.006 1 1249 175 123 GLU HA H 3.8810 0.006 1 1250 175 123 GLU HB2 H 1.9420 0.006 2 1251 175 123 GLU HB3 H 1.8180 0.006 2 1252 175 123 GLU HG2 H 2.3780 0.006 2 1253 175 123 GLU HG3 H 2.1380 0.006 2 1254 175 123 GLU C C 175.0010 0.250 1 1255 175 123 GLU CA C 55.7580 0.250 1 1256 175 123 GLU CB C 30.6890 0.250 1 1257 175 123 GLU CG C 37.0400 0.250 1 1258 175 123 GLU N N 121.1300 0.250 1 1259 176 124 ASP H H 8.3340 0.006 1 1260 176 124 ASP HA H 4.3100 0.006 1 1261 176 124 ASP HB2 H 2.8680 0.006 2 1262 176 124 ASP HB3 H 2.4900 0.006 2 1263 176 124 ASP C C 177.4110 0.250 1 1264 176 124 ASP CA C 55.7640 0.250 1 1265 176 124 ASP CB C 40.5700 0.250 1 1266 176 124 ASP N N 119.8960 0.250 1 1267 177 125 HIS H H 10.1640 0.006 1 1268 177 125 HIS HA H 5.0620 0.006 1 1269 177 125 HIS HB2 H 2.8610 0.006 1 1270 177 125 HIS HB3 H 3.5530 0.006 1 1271 177 125 HIS HD2 H 7.1600 0.006 1 1272 177 125 HIS HE1 H 8.2970 0.006 1 1273 177 125 HIS C C 175.6880 0.250 1 1274 177 125 HIS CA C 54.1630 0.250 1 1275 177 125 HIS CB C 29.7500 0.250 1 1276 177 125 HIS CD2 C 119.2950 0.250 1 1277 177 125 HIS CE1 C 135.0000 0.250 1 1278 177 125 HIS N N 121.8740 0.250 1 1279 178 126 GLY H H 8.5190 0.006 1 1280 178 126 GLY HA2 H 3.6670 0.006 2 1281 178 126 GLY HA3 H 4.1290 0.006 2 1282 178 126 GLY C C 173.1010 0.250 1 1283 178 126 GLY CA C 45.8300 0.250 1 1284 178 126 GLY N N 110.0360 0.250 1 1285 179 127 LYS H H 7.3180 0.006 1 1286 179 127 LYS HA H 4.6550 0.006 1 1287 179 127 LYS HB2 H 1.7950 0.006 2 1288 179 127 LYS HB3 H 1.6350 0.006 2 1289 179 127 LYS HG2 H 1.1540 0.006 2 1290 179 127 LYS HG3 H 0.9390 0.006 2 1291 179 127 LYS HD3 H 1.5260 0.006 2 1292 179 127 LYS HE2 H 2.7620 0.006 1 1293 179 127 LYS C C 174.5920 0.250 1 1294 179 127 LYS CA C 54.0100 0.250 1 1295 179 127 LYS CB C 35.1000 0.250 1 1296 179 127 LYS CG C 23.6100 0.250 1 1297 179 127 LYS CD C 29.1800 0.250 1 1298 179 127 LYS CE C 41.7000 0.250 1 1299 179 127 LYS N N 115.4860 0.250 1 1300 180 128 ASP H H 8.5350 0.006 1 1301 180 128 ASP HA H 5.3260 0.006 1 1302 180 128 ASP HB2 H 2.5870 0.006 2 1303 180 128 ASP HB3 H 2.4800 0.006 2 1304 180 128 ASP C C 174.9380 0.250 1 1305 180 128 ASP CA C 53.9750 0.250 1 1306 180 128 ASP CB C 41.4500 0.250 1 1307 180 128 ASP N N 123.0160 0.250 1 1308 181 129 GLU H H 9.5540 0.006 1 1309 181 129 GLU HA H 5.4460 0.006 1 1310 181 129 GLU HB2 H 2.0690 0.006 2 1311 181 129 GLU HB3 H 1.9680 0.006 2 1312 181 129 GLU HG2 H 2.2280 0.006 2 1313 181 129 GLU C C 173.4460 0.250 1 1314 181 129 GLU CA C 55.2030 0.250 1 1315 181 129 GLU CB C 35.5300 0.250 1 1316 181 129 GLU CG C 35.4900 0.250 1 1317 181 129 GLU N N 125.8910 0.250 1 1318 182 130 ILE H H 9.2450 0.006 1 1319 182 130 ILE HA H 5.0160 0.006 1 1320 182 130 ILE HB H 0.0410 0.006 1 1321 182 130 ILE HG12 H 1.8620 0.006 1 1322 182 130 ILE HG13 H 0.6470 0.006 1 1323 182 130 ILE HG2 H 0.1180 0.006 1 1324 182 130 ILE HD1 H 0.3130 0.006 1 1325 182 130 ILE C C 172.0610 0.250 1 1326 182 130 ILE CA C 58.2270 0.250 1 1327 182 130 ILE CB C 40.4500 0.250 1 1328 182 130 ILE CG1 C 28.1200 0.250 1 1329 182 130 ILE CG2 C 16.3730 0.250 1 1330 182 130 ILE CD1 C 15.8000 0.250 1 1331 182 130 ILE N N 123.8010 0.250 1 1332 183 131 THR H H 7.7540 0.006 1 1333 183 131 THR HA H 5.0700 0.006 1 1334 183 131 THR HB H 3.4140 0.006 1 1335 183 131 THR HG2 H 0.8770 0.006 1 1336 183 131 THR C C 172.9270 0.250 1 1337 183 131 THR CA C 61.8250 0.250 1 1338 183 131 THR CB C 71.0450 0.250 1 1339 183 131 THR CG2 C 22.1200 0.250 1 1340 183 131 THR N N 121.5050 0.250 1 1341 184 132 LEU H H 9.5780 0.006 1 1342 184 132 LEU HA H 5.3930 0.006 1 1343 184 132 LEU HB2 H 0.9210 0.006 1 1344 184 132 LEU HB3 H 1.5510 0.006 1 1345 184 132 LEU HG H 1.3550 0.006 1 1346 184 132 LEU HD1 H 0.3230 0.006 2 1347 184 132 LEU HD2 H 0.5990 0.006 2 1348 184 132 LEU C C 175.8620 0.250 1 1349 184 132 LEU CA C 52.5310 0.250 1 1350 184 132 LEU CB C 43.4600 0.250 1 1351 184 132 LEU CG C 27.2300 0.250 1 1352 184 132 LEU CD1 C 25.6300 0.250 2 1353 184 132 LEU CD2 C 24.5900 0.250 2 1354 184 132 LEU N N 125.7460 0.250 1 1355 185 133 ILE H H 9.0310 0.006 1 1356 185 133 ILE HA H 5.3960 0.006 1 1357 185 133 ILE HB H 1.6970 0.006 1 1358 185 133 ILE HG12 H 1.0450 0.006 1 1359 185 133 ILE HG13 H 1.3300 0.006 1 1360 185 133 ILE HG2 H 0.8300 0.006 1 1361 185 133 ILE HD1 H 0.6390 0.006 1 1362 185 133 ILE C C 175.2840 0.250 1 1363 185 133 ILE CA C 58.9540 0.250 1 1364 185 133 ILE CB C 41.6300 0.250 1 1365 185 133 ILE CG1 C 27.3100 0.250 1 1366 185 133 ILE CG2 C 18.4600 0.250 1 1367 185 133 ILE CD1 C 14.9100 0.250 1 1368 185 133 ILE N N 119.9840 0.250 1 1369 186 134 THR H H 8.4700 0.006 1 1370 186 134 THR HA H 4.8670 0.006 1 1371 186 134 THR HB H 4.4600 0.006 1 1372 186 134 THR HG2 H 1.4350 0.006 1 1373 186 134 THR C C 174.1540 0.250 1 1374 186 134 THR CA C 61.0720 0.250 1 1375 186 134 THR CB C 70.3780 0.250 1 1376 186 134 THR CG2 C 17.5100 0.250 1 1377 186 134 THR N N 117.0290 0.250 1 1378 188 136 VAL HA H 3.7830 0.006 1 1379 188 136 VAL HB H 1.7480 0.006 1 1380 188 136 VAL HG1 H 0.3530 0.006 2 1381 188 136 VAL CA C 64.3420 0.250 1 1382 188 136 VAL CB C 31.5500 0.250 1 1383 188 136 VAL CG1 C 20.8300 0.250 1 1384 189 137 SER H H 7.8420 0.006 1 1385 189 137 SER HA H 4.3980 0.006 1 1386 189 137 SER HB2 H 3.9700 0.006 2 1387 189 137 SER HB3 H 3.8600 0.006 2 1388 189 137 SER C C 174.0850 0.250 1 1389 189 137 SER CA C 56.3170 0.250 1 1390 189 137 SER CB C 64.8500 0.250 1 1391 189 137 SER N N 111.3330 0.250 1 1392 190 138 VAL H H 8.2230 0.006 1 1393 190 138 VAL HA H 4.1740 0.006 1 1394 190 138 VAL HB H 1.9060 0.006 1 1395 190 138 VAL HG1 H 0.8950 0.006 2 1396 190 138 VAL HG2 H 1.0570 0.006 2 1397 190 138 VAL C C 175.5840 0.250 1 1398 190 138 VAL CA C 63.4510 0.250 1 1399 190 138 VAL CB C 32.1400 0.250 1 1400 190 138 VAL CG1 C 19.8300 0.250 1 1401 190 138 VAL CG2 C 21.6400 0.250 1 1402 190 138 VAL N N 120.2710 0.250 1 1403 191 139 LYS H H 7.8000 0.006 1 1404 191 139 LYS HA H 4.3800 0.006 1 1405 191 139 LYS HB2 H 1.7800 0.006 2 1406 191 139 LYS HB3 H 1.6000 0.006 2 1407 191 139 LYS HG3 H 1.3100 0.006 2 1408 191 139 LYS C C 175.7230 0.250 1 1409 191 139 LYS CA C 55.5930 0.250 1 1410 191 139 LYS CB C 33.4300 0.250 1 1411 191 139 LYS CG C 25.0000 0.250 1 1412 191 139 LYS N N 117.9420 0.250 1 1413 192 140 ASP H H 7.4880 0.006 1 1414 192 140 ASP HA H 4.7030 0.006 1 1415 192 140 ASP HB2 H 2.2870 0.006 2 1416 192 140 ASP HB3 H 2.7380 0.006 2 1417 192 140 ASP CA C 53.6490 0.250 1 1418 192 140 ASP CB C 41.5870 0.250 1 1419 192 140 ASP N N 120.3140 0.250 1 1420 193 141 ASN HA H 4.9280 0.006 1 1421 193 141 ASN HB3 H 2.8760 0.006 2 1422 193 141 ASN CB C 38.4390 0.250 1 1423 194 142 SER H H 8.7460 0.006 1 1424 194 142 SER HA H 4.1410 0.006 1 1425 194 142 SER HB2 H 3.9660 0.006 2 1426 194 142 SER HB3 H 3.8830 0.006 2 1427 194 142 SER CA C 60.6290 0.250 1 1428 194 142 SER CB C 63.5310 0.250 1 1429 194 142 SER N N 117.0200 0.250 1 1430 195 143 LYS HA H 4.7290 0.006 1 1431 195 143 LYS HB2 H 1.5620 0.006 2 1432 195 143 LYS HB3 H 1.3610 0.006 2 1433 195 143 LYS HG2 H 1.3670 0.006 2 1434 195 143 LYS HG3 H 1.2070 0.006 2 1435 195 143 LYS HD2 H 1.4970 0.006 2 1436 195 143 LYS HD3 H 1.4100 0.006 2 1437 195 143 LYS HE2 H 2.7580 0.006 1 1438 195 143 LYS C C 176.5760 0.250 1 1439 195 143 LYS CA C 54.8250 0.250 1 1440 195 143 LYS CB C 38.1300 0.250 1 1441 195 143 LYS CG C 25.0800 0.250 1 1442 195 143 LYS CD C 28.6900 0.250 1 1443 195 143 LYS CE C 41.5000 0.250 1 1444 196 144 ARG H H 9.2050 0.006 1 1445 196 144 ARG HA H 5.1020 0.006 1 1446 196 144 ARG HB2 H 1.4500 0.006 1 1447 196 144 ARG HB3 H 1.7300 0.006 1 1448 196 144 ARG C C 176.5530 0.250 1 1449 196 144 ARG CA C 54.4210 0.250 1 1450 196 144 ARG CB C 31.1200 0.250 1 1451 196 144 ARG N N 120.1400 0.250 1 1452 197 145 TYR H H 8.4960 0.006 1 1453 197 145 TYR HA H 5.1920 0.006 1 1454 197 145 TYR HB2 H 2.6290 0.006 2 1455 197 145 TYR HB3 H 2.4200 0.006 2 1456 197 145 TYR HD2 H 6.8640 0.006 3 1457 197 145 TYR HE2 H 6.7500 0.006 3 1458 197 145 TYR C C 174.9380 0.250 1 1459 197 145 TYR CA C 57.7300 0.250 1 1460 197 145 TYR CB C 40.6900 0.250 1 1461 197 145 TYR CD2 C 132.3240 0.250 1 1462 197 145 TYR CE2 C 118.8250 0.250 1 1463 197 145 TYR N N 120.0050 0.250 1 1464 198 146 VAL H H 8.9210 0.006 1 1465 198 146 VAL HA H 4.8210 0.006 1 1466 198 146 VAL HB H 1.8840 0.006 1 1467 198 146 VAL HG1 H 0.6490 0.006 2 1468 198 146 VAL HG2 H 0.7340 0.006 2 1469 198 146 VAL C C 175.9300 0.250 1 1470 198 146 VAL CA C 60.5750 0.250 1 1471 198 146 VAL CB C 33.4500 0.250 1 1472 198 146 VAL CG1 C 21.6800 0.250 1 1473 198 146 VAL CG2 C 22.6000 0.250 1 1474 198 146 VAL N N 119.8260 0.250 1 1475 199 147 VAL H H 9.5050 0.006 1 1476 199 147 VAL HA H 4.5350 0.006 1 1477 199 147 VAL HB H 1.7980 0.006 1 1478 199 147 VAL HG1 H 0.7200 0.006 2 1479 199 147 VAL HG2 H 0.7500 0.006 2 1480 199 147 VAL C C 173.3470 0.250 1 1481 199 147 VAL CA C 61.3270 0.250 1 1482 199 147 VAL CB C 33.3300 0.250 1 1483 199 147 VAL CG1 C 21.6700 0.250 1 1484 199 147 VAL CG2 C 21.3060 0.250 1 1485 199 147 VAL N N 130.2740 0.250 1 1486 200 148 ALA H H 8.4060 0.006 1 1487 200 148 ALA HA H 5.4750 0.006 1 1488 200 148 ALA HB H 1.2530 0.006 1 1489 200 148 ALA C C 177.5870 0.250 1 1490 200 148 ALA CA C 49.9960 0.250 1 1491 200 148 ALA CB C 22.5800 0.250 1 1492 200 148 ALA N N 129.7830 0.250 1 1493 201 149 GLY H H 8.6940 0.006 1 1494 201 149 GLY HA2 H 4.9770 0.006 2 1495 201 149 GLY HA3 H 3.2690 0.006 2 1496 201 149 GLY C C 171.7180 0.250 1 1497 201 149 GLY CA C 46.3400 0.250 1 1498 201 149 GLY N N 107.3980 0.250 1 1499 202 150 ASP H H 8.2620 0.006 1 1500 202 150 ASP HA H 5.2230 0.006 1 1501 202 150 ASP HB2 H 2.6660 0.006 2 1502 202 150 ASP HB3 H 2.4370 0.006 2 1503 202 150 ASP C C 176.5510 0.250 1 1504 202 150 ASP CA C 53.3130 0.250 1 1505 202 150 ASP CB C 42.9050 0.250 1 1506 202 150 ASP N N 121.5510 0.250 1 1507 203 151 LEU H H 8.0540 0.006 1 1508 203 151 LEU HA H 3.6840 0.006 1 1509 203 151 LEU HB2 H 1.6320 0.006 1 1510 203 151 LEU HB3 H 0.8400 0.006 1 1511 203 151 LEU HG H 1.0920 0.006 1 1512 203 151 LEU HD1 H 0.2120 0.006 2 1513 203 151 LEU HD2 H 0.8280 0.006 2 1514 203 151 LEU C C 176.7230 0.250 1 1515 203 151 LEU CA C 56.4500 0.250 1 1516 203 151 LEU CB C 42.3300 0.250 1 1517 203 151 LEU CG C 26.9900 0.250 1 1518 203 151 LEU CD1 C 22.1900 0.250 2 1519 203 151 LEU CD2 C 27.3800 0.250 2 1520 203 151 LEU N N 122.9170 0.250 1 1521 204 152 VAL H H 9.6890 0.006 1 1522 204 152 VAL HA H 4.2190 0.006 1 1523 204 152 VAL HB H 1.8860 0.006 1 1524 204 152 VAL HG1 H 0.6860 0.006 2 1525 204 152 VAL HG2 H 0.8010 0.006 2 1526 204 152 VAL C C 176.5510 0.250 1 1527 204 152 VAL CA C 62.3040 0.250 1 1528 204 152 VAL CB C 33.2700 0.250 1 1529 204 152 VAL CG1 C 20.6300 0.250 1 1530 204 152 VAL CG2 C 21.1000 0.250 1 1531 204 152 VAL N N 126.6600 0.250 1 1532 205 153 GLY H H 7.4920 0.006 1 1533 205 153 GLY HA2 H 4.1250 0.006 2 1534 205 153 GLY HA3 H 4.0710 0.006 2 1535 205 153 GLY C C 170.4630 0.250 1 1536 205 153 GLY CA C 45.9600 0.250 1 1537 205 153 GLY N N 107.7840 0.250 1 1538 206 154 THR H H 7.9370 0.006 1 1539 206 154 THR HA H 4.9270 0.006 1 1540 206 154 THR HB H 3.7070 0.006 1 1541 206 154 THR HG2 H 0.8370 0.006 1 1542 206 154 THR C C 173.0980 0.250 1 1543 206 154 THR CA C 61.2250 0.250 1 1544 206 154 THR CB C 71.3520 0.250 1 1545 206 154 THR CG2 C 21.2700 0.250 1 1546 206 154 THR N N 114.6690 0.250 1 1547 207 155 LYS H H 8.6130 0.006 1 1548 207 155 LYS HA H 4.5200 0.006 1 1549 207 155 LYS HB2 H 1.7630 0.006 2 1550 207 155 LYS HB3 H 1.5800 0.006 2 1551 207 155 LYS HG2 H 1.2700 0.006 2 1552 207 155 LYS HG3 H 1.3230 0.006 2 1553 207 155 LYS HD2 H 1.6300 0.006 2 1554 207 155 LYS HE2 H 2.9120 0.006 1 1555 207 155 LYS C C 174.3080 0.250 1 1556 207 155 LYS CA C 54.7100 0.250 1 1557 207 155 LYS CB C 36.3000 0.250 1 1558 207 155 LYS CG C 24.2000 0.250 1 1559 207 155 LYS CD C 29.1800 0.250 1 1560 207 155 LYS CE C 41.9300 0.250 1 1561 207 155 LYS N N 124.5490 0.250 1 1562 208 156 ALA H H 8.3680 0.006 1 1563 208 156 ALA HA H 4.7280 0.006 1 1564 208 156 ALA HB H 1.3420 0.006 1 1565 208 156 ALA C C 178.2770 0.250 1 1566 208 156 ALA CA C 52.2250 0.250 1 1567 208 156 ALA CB C 18.8800 0.250 1 1568 208 156 ALA N N 125.6060 0.250 1 1569 209 157 LYS H H 8.3930 0.006 1 1570 209 157 LYS HA H 4.1740 0.006 1 1571 209 157 LYS HB2 H 1.5880 0.006 2 1572 209 157 LYS HB3 H 1.6660 0.006 2 1573 209 157 LYS HG2 H 1.2790 0.006 2 1574 209 157 LYS HE2 H 2.8420 0.006 1 1575 209 157 LYS C C 174.9380 0.250 1 1576 209 157 LYS CA C 56.3900 0.250 1 1577 209 157 LYS CB C 32.9700 0.250 1 1578 209 157 LYS CG C 24.3900 0.250 1 1579 209 157 LYS CE C 41.7200 0.250 1 1580 209 157 LYS N N 123.1200 0.250 1 1581 210 158 LYS H H 7.8610 0.006 1 1582 210 158 LYS HA H 4.1020 0.006 1 1583 210 158 LYS HB2 H 1.6220 0.006 2 1584 210 158 LYS HB3 H 1.7340 0.006 2 1585 210 158 LYS HG2 H 1.3280 0.006 2 1586 210 158 LYS C C 181.0750 0.250 1 1587 210 158 LYS CA C 57.4180 0.250 1 1588 210 158 LYS CB C 33.8200 0.250 1 1589 210 158 LYS CG C 24.5800 0.250 1 1590 210 158 LYS N N 128.0430 0.250 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D C(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D HNHA' '3D HNHB' '3D HCCH-COSY' '3D HCACO' '3D H(CCO)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_2 _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 1 702 2 LEU HA H 4.2700 0.006 1 2 702 2 LEU HB2 H 1.1500 0.006 1 3 702 2 LEU HB3 H 1.5500 0.006 1 4 702 2 LEU HG H 1.6500 0.006 1 5 702 2 LEU HD1 H 0.6800 0.006 2 6 702 2 LEU HD2 H 0.7200 0.006 2 7 703 3 PRO HA H 4.5000 0.006 1 8 703 3 PRO HB2 H 2.3700 0.006 2 9 703 3 PRO HB3 H 1.8000 0.006 2 10 703 3 PRO HG2 H 2.1900 0.006 2 11 703 3 PRO HD2 H 3.3700 0.006 2 12 703 3 PRO HD3 H 3.8700 0.006 2 13 704 4 ALA HA H 4.0900 0.006 1 14 704 4 ALA HB H 1.5300 0.006 1 15 705 5 B27 HA H 4.0000 0.006 1 16 705 5 B27 HB H 3.8000 0.006 1 17 705 5 B27 HG2 H 1.0000 0.006 1 18 705 5 B27 HX H 3.0000 0.006 1 stop_ save_