data_19066 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the FimH adhesin carbohydrate-binding domain ; _BMRB_accession_number 19066 _BMRB_flat_file_name bmr19066.str _Entry_type original _Submission_date 2013-03-01 _Accession_date 2013-03-01 _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 'Van nuland' N. A. . 2 VANWETSWINKEL SOPHIE . . 3 Vranken W. F. . 4 Buts L. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 872 "13C chemical shifts" 694 "15N chemical shifts" 171 "T1 relaxation values" 132 "T2 relaxation values" 133 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-03-04 update author 'update entry citation' 2014-02-10 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 19254 'FimH Y48A mutant - Heptyl-mannose complex' 19255 'FimH Y48A mutant' 19256 'FimH -heptyl-mannose complex' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Study of the Structural and Dynamic Effects in the FimH Adhesin upon alfa-D-Heptyl Mannose Binding' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24476493 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vanwetswinkel Sophie . . 2 Volkov Alexander N. . 3 Sterckx Yann G.J. . 4 Garcia-Pino Abel . . 5 Buts Lieven . . 6 Vranken Wim F. . 7 Bouckaert Julie . . 8 Roy Rene . . 9 Wyns Lode . . 10 'van Nuland' Nico A.J. . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_name_full 'Journal of medicinal chemistry' _Journal_volume 57 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1416 _Page_last 1427 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Solution structure of the FimH adhesin carbohydrate-binding domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FIMH $FIMH stop_ _System_molecular_weight 16904.8881 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_FIMH _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FIMH _Molecular_mass 16904.8881 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 158 _Mol_residue_sequence ; FACKTANGTAIPIGGGSANV YVNLAPVVNVGQNLVVDLST QIFCHNDYPETITDYVTLQR GSAYGGVLSNFSGTVKYSGS SYPFPTTSETPRVVYNSRTD KPWPVALYLTPVSSAGGVAI KAGSLIAVLILRQTNNYNSD DFQFVWNIYANNDVVVPT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 PHE 2 2 ALA 3 3 CYS 4 4 LYS 5 5 THR 6 6 ALA 7 7 ASN 8 8 GLY 9 9 THR 10 10 ALA 11 11 ILE 12 12 PRO 13 13 ILE 14 14 GLY 15 15 GLY 16 16 GLY 17 17 SER 18 18 ALA 19 19 ASN 20 20 VAL 21 21 TYR 22 22 VAL 23 23 ASN 24 24 LEU 25 25 ALA 26 26 PRO 27 27 VAL 28 28 VAL 29 29 ASN 30 30 VAL 31 31 GLY 32 32 GLN 33 33 ASN 34 34 LEU 35 35 VAL 36 36 VAL 37 37 ASP 38 38 LEU 39 39 SER 40 40 THR 41 41 GLN 42 42 ILE 43 43 PHE 44 44 CYS 45 45 HIS 46 46 ASN 47 47 ASP 48 48 TYR 49 49 PRO 50 50 GLU 51 51 THR 52 52 ILE 53 53 THR 54 54 ASP 55 55 TYR 56 56 VAL 57 57 THR 58 58 LEU 59 59 GLN 60 60 ARG 61 61 GLY 62 62 SER 63 63 ALA 64 64 TYR 65 65 GLY 66 66 GLY 67 67 VAL 68 68 LEU 69 69 SER 70 70 ASN 71 71 PHE 72 72 SER 73 73 GLY 74 74 THR 75 75 VAL 76 76 LYS 77 77 TYR 78 78 SER 79 79 GLY 80 80 SER 81 81 SER 82 82 TYR 83 83 PRO 84 84 PHE 85 85 PRO 86 86 THR 87 87 THR 88 88 SER 89 89 GLU 90 90 THR 91 91 PRO 92 92 ARG 93 93 VAL 94 94 VAL 95 95 TYR 96 96 ASN 97 97 SER 98 98 ARG 99 99 THR 100 100 ASP 101 101 LYS 102 102 PRO 103 103 TRP 104 104 PRO 105 105 VAL 106 106 ALA 107 107 LEU 108 108 TYR 109 109 LEU 110 110 THR 111 111 PRO 112 112 VAL 113 113 SER 114 114 SER 115 115 ALA 116 116 GLY 117 117 GLY 118 118 VAL 119 119 ALA 120 120 ILE 121 121 LYS 122 122 ALA 123 123 GLY 124 124 SER 125 125 LEU 126 126 ILE 127 127 ALA 128 128 VAL 129 129 LEU 130 130 ILE 131 131 LEU 132 132 ARG 133 133 GLN 134 134 THR 135 135 ASN 136 136 ASN 137 137 TYR 138 138 ASN 139 139 SER 140 140 ASP 141 141 ASP 142 142 PHE 143 143 GLN 144 144 PHE 145 145 VAL 146 146 TRP 147 147 ASN 148 148 ILE 149 149 TYR 150 150 ALA 151 151 ASN 152 152 ASN 153 153 ASP 154 154 VAL 155 155 VAL 156 156 VAL 157 157 PRO 158 158 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 19254 FIMH_Y48A_mutant 100.00 158 99.37 99.37 4.79e-107 BMRB 19255 FIMH_Y48A_mutant 100.00 158 99.37 99.37 4.79e-107 BMRB 19256 FIMH 100.00 158 100.00 100.00 3.44e-108 BMRB 21033 FimH 100.00 173 99.37 99.37 1.36e-107 BMRB 26541 FimH-CRD 100.00 173 100.00 100.00 1.90e-108 PDB 1KIU "Fimh Adhesin Q133n Mutant-Fimc Chaperone Complex With Methyl-Alpha-D-Mannose" 100.00 279 99.37 99.37 3.64e-106 PDB 1KLF "Fimh Adhesin-Fimc Chaperone Complex With D-Mannose" 100.00 279 100.00 100.00 3.38e-107 PDB 1QUN "X-Ray Structure Of The Fimc-Fimh Chaperone Adhesin Complex From Uropathogenic E.Coli" 100.00 279 100.00 100.00 3.38e-107 PDB 1TR7 "Fimh Adhesin Receptor Binding Domain From Uropathogenic E. Coli" 100.00 164 100.00 100.00 1.38e-108 PDB 1UWF "1.7 A Resolution Structure Of The Receptor Binding Domain Of The Fimh Adhesin From Uropathogenic E. Coli" 100.00 158 100.00 100.00 3.44e-108 PDB 2VCO "Crystal Structure Of The Fimbrial Adhesin Fimh In Complex With Its High-Mannose Epitope" 100.00 158 100.00 100.00 3.44e-108 PDB 3JWN "Complex Of Fimc, Fimf, Fimg And Fimh" 100.00 279 98.10 99.37 3.08e-105 PDB 3MCY "Crystal Structure Of Fimh Lectin Domain Bound To Biphenyl Mannoside Meta-Methyl Ester" 100.00 181 100.00 100.00 4.18e-108 PDB 3RFZ "Crystal Structure Of The Fimd Usher Bound To Its Cognate Fimc:fimh Substrate" 100.00 279 100.00 100.00 2.81e-107 PDB 3ZL1 "A Thiazolyl-mannoside Bound To Fimh, Monoclinic Space Group" 100.00 158 100.00 100.00 3.44e-108 PDB 3ZL2 "A Thiazolyl-mannoside Bound To Fimh, Orthorhombic Space Group" 100.00 158 100.00 100.00 3.44e-108 PDB 3ZPD "Solution Structure Of The Fimh Adhesin Carbohydrate-binding Domain" 100.00 158 100.00 100.00 3.44e-108 PDB 4ATT "Fimh Lectin Domain Co-crystal With A Alpha-d-mannoside O- Linked To A Propynyl Para Methoxy Phenyl" 100.00 158 100.00 100.00 3.44e-108 PDB 4AUJ "Fimh Lectin Domain Co-crystal With A Alpha-d-mannoside O- Linked To Para Hydroxypropargyl Phenyl" 100.00 158 100.00 100.00 3.44e-108 PDB 4AUU "Crystal Structure Of Apo Fimh Lectin Domain At 1.5 A Resolution" 100.00 158 100.00 100.00 3.44e-108 PDB 4AUY "Structure Of The Fimh Lectin Domain In The Trigonal Space Group, In Complex With An Hydroxyl Propynyl Phenyl Alpha-D- Mannoside" 100.00 158 100.00 100.00 3.44e-108 PDB 4AV0 "Structure Of The Fimh Lectin Domain In The Trigonal Space Group, In Complex With A Methoxy Phenyl Propynyl Alpha-D- Mannoside " 100.00 158 100.00 100.00 3.44e-108 PDB 4AV4 "Fimh Lectin Domain Co-Crystal With A Alpha-D-Mannoside O-Linked To A Propynyl Pyridine" 100.00 158 99.37 100.00 1.79e-107 PDB 4AV5 "Structure Of A Triclinic Crystal Of The Fimh Lectin Domain In Complex With A Propynyl Biphenyl Alpha-D-Mannoside, At 1.4 A Reso" 100.00 158 100.00 100.00 3.44e-108 PDB 4AVH "Structure Of The Fimh Lectin Domain In The Trigonal Space Group, In Complex With A Thioalkyl Alpha-D-Mannoside At 2.1 A Resolut" 100.00 158 100.00 100.00 3.44e-108 PDB 4AVI "Structure Of The Fimh Lectin Domain In The Trigonal Space Group, In Complex With A Methyl Ester Octyl Alpha-D- Mannoside At 2.4" 100.00 158 100.00 100.00 3.44e-108 PDB 4AVJ "Structure Of The Fimh Lectin Domain In The Trigonal Space Group, In Complex With A Methanol Triazol Ethyl Phenyl Alpha-D-Mannos" 100.00 158 100.00 100.00 3.44e-108 PDB 4AVK "Structure Of Trigonal Fimh Lectin Domain Crystal Soaked With An Alpha-D-Mannoside O-Linked To Propynyl Pyridine At 2.4 A Resolu" 100.00 158 100.00 100.00 3.44e-108 PDB 4BUQ "Crystal Structure Of Wild Type Fimh Lectin Domain In Complex With Heptyl Alpha-d-mannopyrannoside" 100.00 158 100.00 100.00 3.44e-108 PDB 4CA4 "Crystal Structure Of Fimh Lectin Domain With The Tyr48ala Mutation, In Complex With Heptyl Alpha-d-mannopyrannoside" 100.00 158 99.37 99.37 4.79e-107 PDB 4CSS "Crystal Structure Of Fimh In Complex With A Sulfonamide Biphenyl Alpha D-mannoside" 100.00 163 100.00 100.00 4.70e-108 PDB 4CST "Crystal Structure Of Fimh In Complex With 3'-chloro-4'- (alpha-d-mannopyranosyloxy)-biphenyl-4-carbonitrile" 99.37 163 100.00 100.00 4.71e-107 PDB 4J3O "Crystal Structure Of The Fimd Usher Traversed By The Pilus Tip Complex Assembly Composed Of Fimc:fimf:fimg:fimh" 100.00 279 100.00 100.00 3.38e-107 PDB 4LOV "Crystal Structure Of Fimh In Complex With Heptylmannoside" 100.00 158 100.00 100.00 3.44e-108 PDB 4X50 "Crystal Structure Of Fimh In Complex With Biphenyl Alpha-d- Mannopyranoside" 100.00 160 100.00 100.00 5.28e-108 PDB 4X5P "Crystal Structure Of Fimh In Complex With A Benzoyl-amidophenyl Alpha- D-mannopyranoside" 100.00 160 100.00 100.00 5.28e-108 PDB 4X5Q "Crystal Structure Of Fimh In Complex With 5-nitro-indolinylphenyl Alpha-d-mannopyranoside" 100.00 160 100.00 100.00 5.28e-108 PDB 4X5R "Crystal Structure Of Fimh In Complex With A Squaryl-phenyl Alpha-d- Mannopyranoside Derivative" 100.00 160 100.00 100.00 5.28e-108 DBJ BAB38702 "minor fimbrial subunit/D-mannose specific adhesin [Escherichia coli O157:H7 str. Sakai]" 100.00 300 98.73 98.73 1.21e-105 DBJ BAE78313 "minor component of type 1 fimbriae [Escherichia coli str. K12 substr. W3110]" 100.00 300 100.00 100.00 8.33e-107 DBJ BAG80117 "type-1 fimbrial minor subunit FimH [Escherichia coli SE11]" 100.00 300 99.37 99.37 2.37e-106 DBJ BAI28639 "minor component FimH of type 1 fimbriae [Escherichia coli O26:H11 str. 11368]" 100.00 300 98.10 98.10 6.83e-104 DBJ BAI33780 "minor component FimH of type 1 fimbriae [Escherichia coli O103:H2 str. 12009]" 100.00 300 99.37 99.37 2.37e-106 EMBL CAA12423 "type 1 fimbriae adhesin, precursor polypeptide [Escherichia coli]" 100.00 300 97.47 98.73 2.62e-104 EMBL CAA29156 "unnamed protein product [Escherichia coli]" 100.00 300 100.00 100.00 6.21e-107 EMBL CAH55784 "type 1 fimbrial adhesin subunit FimH [Escherichia coli]" 100.00 300 98.10 99.37 5.06e-105 EMBL CAM92099 "Type 1 fimbrial adhesin FimH [Escherichia coli]" 100.00 303 100.00 100.00 4.94e-107 EMBL CAP78801 "Protein fimH [Escherichia coli LF82]" 99.37 300 98.09 99.36 3.22e-104 GB AAA97216 "CG Site No. 18337 [Escherichia coli str. K-12 substr. MG1655]" 100.00 300 100.00 100.00 8.33e-107 GB AAB29812 "FimH subunit=mannose-sensitive type 1 fimbrial adhesin [Escherichia coli, CSH-50, HB101, Peptide, 300 aa]" 100.00 300 99.37 99.37 5.66e-106 GB AAC35864 "FimH [Escherichia coli]" 100.00 300 97.47 99.37 1.44e-104 GB AAC77276 "minor component of type 1 fimbriae [Escherichia coli str. K-12 substr. MG1655]" 100.00 300 100.00 100.00 8.33e-107 GB AAD44319 "FimH precursor [Escherichia coli]" 100.00 300 100.00 100.00 1.01e-106 REF NP_313306 "D-mannose specific adhesin [Escherichia coli O157:H7 str. Sakai]" 100.00 300 98.73 98.73 1.21e-105 REF NP_418740 "minor component of type 1 fimbriae [Escherichia coli str. K-12 substr. MG1655]" 100.00 300 100.00 100.00 8.33e-107 REF NP_709914 "minor fimbrial subunit, D-mannose specific adhesin [Shigella flexneri 2a str. 301]" 100.00 300 100.00 100.00 5.88e-107 REF WP_000816510 "fimbrial protein FimH [Shigella flexneri]" 100.00 300 100.00 100.00 8.60e-107 REF WP_000816511 "fimbrial protein FimH [Shigella flexneri]" 100.00 300 100.00 100.00 5.88e-107 SP P08191 "RecName: Full=Protein FimH; Flags: Precursor" 100.00 300 100.00 100.00 8.33e-107 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 _Details $FIMH Enterobacteria 562 Bacteria . Escherichia coli J96 'N-TERMINAL LECTIN DOMAIN, RESIDUES 22-179' 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 $FIMH 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3) pET24a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'FimH_protonated 0.001000 M, sodium phosphate 0.020000 M, sodium chloride 0.100000 M' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FIMH 0.001 M [U-13C,15N] 'sodium phosphate' 0.02 M 'natural abundance' 'sodium chloride' 0.1 M 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'FimH_protonated 0.001100 M, sodium phosphate 0.020000 M, sodium chloride 0.100000 M' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FIMH 0.0011 M [U-15N] 'sodium phosphate' 0.02 M 'natural abundance' 'sodium chloride' 0.1 M 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CING_any _Saveframe_category software _Name CING_any _Version any loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version any loop_ _Vendor _Address _Electronic_address BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,READ,RICE,SIMONSON,WARREN . . stop_ _Details 'Recoord protocol' save_ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.1 _Details . save_ save_Cyana _Saveframe_category software _Name CYANA _Version 2.1 _Details . save_ save_DANGLE _Saveframe_category software _Name DANGLE _Version 1.1 _Details . save_ save_Talosplus_any _Saveframe_category software _Name Talosplus_any _Version any _Details . save_ save_ccpNmr_any _Saveframe_category software _Name ccpNmr_any _Version any _Details . save_ save_nmrDraw_any _Saveframe_category software _Name NMRDraw _Version any _Details . save_ save_nmrPipe_any _Saveframe_category software _Name NMRPipe _Version any _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Direct-Drive _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Direct-Drive _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_1 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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(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_1 save_ save_2D_(HB)CB(CGCD)HD_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCDCE)HE_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_CPMG_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC CPMG' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [6.0], temp [298], pressure [1.0], ionStrength [0.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.12 . M pH 6.000 . pH pressure 1.000 . atm temperature 298.000 . 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 HDO H 1 proton ppm 4.7 internal indirect . . . 1 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 _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/3zpd/ebi/EBI-55996.csh' loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HBHA(CO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 FIMH _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 PHE HA H 4.542 0.002 1 2 1 1 PHE HB2 H 2.662 0.002 2 3 1 1 PHE HB3 H 3.566 0.002 2 4 1 1 PHE C C 171.381 0.05 1 5 1 1 PHE CA C 56.123 0.05 1 6 1 1 PHE CB C 37.984 0.05 1 7 2 2 ALA H H 6.785 0.002 1 8 2 2 ALA HA H 4.262 0.002 1 9 2 2 ALA HB H 1.517 0.002 1 10 2 2 ALA C C 174.357 0.05 1 11 2 2 ALA CA C 51.541 0.05 1 12 2 2 ALA CB C 22.497 0.05 1 13 2 2 ALA N N 129.205 0.01 1 14 3 3 CYS H H 7.830 0.002 1 15 3 3 CYS HA H 5.563 0.002 1 16 3 3 CYS HB2 H 2.710 0.002 2 17 3 3 CYS HB3 H 3.125 0.002 2 18 3 3 CYS C C 173.115 0.05 1 19 3 3 CYS CA C 56.156 0.05 1 20 3 3 CYS CB C 51.432 0.05 1 21 3 3 CYS N N 112.233 0.01 1 22 4 4 LYS H H 10.005 0.002 1 23 4 4 LYS HA H 5.617 0.002 1 24 4 4 LYS HB2 H 1.907 0.002 2 25 4 4 LYS HB3 H 1.814 0.002 2 26 4 4 LYS HG2 H 1.488 0.002 2 27 4 4 LYS HG3 H 1.220 0.002 2 28 4 4 LYS HD2 H 1.608 0.002 1 29 4 4 LYS HD3 H 1.608 0.002 1 30 4 4 LYS HE2 H 2.783 0.002 1 31 4 4 LYS HE3 H 2.783 0.002 1 32 4 4 LYS C C 174.611 0.05 1 33 4 4 LYS CA C 55.128 0.05 1 34 4 4 LYS CB C 36.228 0.05 1 35 4 4 LYS CG C 23.415 0.05 1 36 4 4 LYS CD C 29.493 0.05 1 37 4 4 LYS CE C 41.911 0.05 1 38 4 4 LYS N N 121.241 0.01 1 39 5 5 THR H H 8.808 0.002 1 40 5 5 THR HA H 6.024 0.002 1 41 5 5 THR HB H 5.008 0.002 1 42 5 5 THR HG2 H 1.426 0.002 1 43 5 5 THR C C 178.539 0.05 1 44 5 5 THR CA C 59.134 0.05 1 45 5 5 THR CB C 72.112 0.05 1 46 5 5 THR CG2 C 23.341 0.05 1 47 5 5 THR N N 109.498 0.01 1 48 6 6 ALA H H 8.680 0.002 1 49 6 6 ALA HA H 4.276 0.002 1 50 6 6 ALA HB H 1.789 0.002 1 51 6 6 ALA C C 178.291 0.05 1 52 6 6 ALA CA C 54.544 0.05 1 53 6 6 ALA CB C 18.871 0.05 1 54 6 6 ALA N N 123.481 0.01 1 55 7 7 ASN H H 8.147 0.002 1 56 7 7 ASN HA H 4.968 0.002 1 57 7 7 ASN HB2 H 3.156 0.002 2 58 7 7 ASN HB3 H 3.007 0.002 2 59 7 7 ASN HD21 H 7.085 0.002 1 60 7 7 ASN HD22 H 7.834 0.002 1 61 7 7 ASN C C 176.032 0.05 1 62 7 7 ASN CA C 52.801 0.05 1 63 7 7 ASN CB C 38.666 0.05 1 64 7 7 ASN CG C 177.643 0.05 1 65 7 7 ASN N N 112.923 0.01 1 66 7 7 ASN ND2 N 112.576 0.01 1 67 8 8 GLY H H 8.085 0.002 1 68 8 8 GLY HA2 H 4.378 0.002 2 69 8 8 GLY HA3 H 3.685 0.002 2 70 8 8 GLY C C 174.650 0.05 1 71 8 8 GLY CA C 45.738 0.05 1 72 8 8 GLY N N 107.714 0.01 1 73 9 9 THR H H 7.783 0.002 1 74 9 9 THR HA H 4.349 0.002 1 75 9 9 THR HB H 4.494 0.002 1 76 9 9 THR HG2 H 1.417 0.002 1 77 9 9 THR C C 172.943 0.05 1 78 9 9 THR CA C 63.514 0.05 1 79 9 9 THR CB C 69.302 0.05 1 80 9 9 THR CG2 C 22.449 0.05 1 81 9 9 THR N N 118.381 0.01 1 82 10 10 ALA H H 8.749 0.002 1 83 10 10 ALA HA H 5.142 0.002 1 84 10 10 ALA HB H 1.451 0.002 1 85 10 10 ALA C C 177.465 0.05 1 86 10 10 ALA CA C 51.535 0.05 1 87 10 10 ALA CB C 22.129 0.05 1 88 10 10 ALA N N 128.105 0.01 1 89 11 11 ILE H H 8.451 0.002 1 90 11 11 ILE HA H 4.498 0.002 1 91 11 11 ILE HB H 1.533 0.002 1 92 11 11 ILE HG12 H 1.128 0.002 2 93 11 11 ILE HG13 H 0.431 0.002 2 94 11 11 ILE HG2 H 0.380 0.002 1 95 11 11 ILE HD1 H -0.448 0.002 1 96 11 11 ILE CA C 59.300 0.05 1 97 11 11 ILE CB C 40.134 0.05 1 98 11 11 ILE CG1 C 27.436 0.05 1 99 11 11 ILE CG2 C 18.930 0.05 1 100 11 11 ILE CD1 C 11.776 0.05 1 101 11 11 ILE N N 120.607 0.01 1 102 12 12 PRO HA H 4.762 0.002 1 103 12 12 PRO HB2 H 2.172 0.002 1 104 12 12 PRO HB3 H 2.172 0.002 1 105 12 12 PRO HG2 H 1.920 0.002 2 106 12 12 PRO HG3 H 1.813 0.002 2 107 12 12 PRO HD2 H 3.472 0.002 2 108 12 12 PRO HD3 H 3.549 0.002 2 109 12 12 PRO C C 174.234 0.05 1 110 12 12 PRO CA C 62.388 0.05 1 111 12 12 PRO CB C 34.259 0.05 1 112 12 12 PRO CG C 26.142 0.05 1 113 12 12 PRO CD C 50.873 0.05 1 114 13 13 ILE H H 7.777 0.002 1 115 13 13 ILE HA H 4.129 0.002 1 116 13 13 ILE HB H 1.550 0.002 1 117 13 13 ILE HG12 H 1.088 0.002 2 118 13 13 ILE HG13 H 1.706 0.002 2 119 13 13 ILE HG2 H 0.928 0.002 1 120 13 13 ILE HD1 H 0.949 0.002 1 121 13 13 ILE C C 178.028 0.05 1 122 13 13 ILE CA C 63.220 0.05 1 123 13 13 ILE CB C 39.320 0.05 1 124 13 13 ILE CG1 C 29.456 0.05 1 125 13 13 ILE CG2 C 17.097 0.05 1 126 13 13 ILE CD1 C 13.872 0.05 1 127 13 13 ILE N N 115.703 0.01 1 128 14 14 GLY H H 8.259 0.002 1 129 14 14 GLY HA2 H 1.268 0.002 2 130 14 14 GLY HA3 H 3.798 0.002 2 131 14 14 GLY C C 174.825 0.05 1 132 14 14 GLY CA C 42.849 0.05 1 133 14 14 GLY N N 116.208 0.01 1 134 15 15 GLY H H 7.626 0.002 1 135 15 15 GLY HA2 H 3.496 0.002 2 136 15 15 GLY HA3 H 1.283 0.002 2 137 15 15 GLY C C 172.239 0.05 1 138 15 15 GLY CA C 42.885 0.05 1 139 15 15 GLY N N 108.744 0.01 1 140 16 16 GLY H H 7.559 0.002 1 141 16 16 GLY HA2 H 4.205 0.002 2 142 16 16 GLY HA3 H 3.551 0.002 2 143 16 16 GLY C C 171.246 0.05 1 144 16 16 GLY CA C 44.667 0.05 1 145 16 16 GLY N N 104.064 0.01 1 146 17 17 SER H H 8.343 0.002 1 147 17 17 SER HA H 5.577 0.002 1 148 17 17 SER HB2 H 3.558 0.002 2 149 17 17 SER HB3 H 3.525 0.002 2 150 17 17 SER C C 172.923 0.05 1 151 17 17 SER CA C 56.209 0.05 1 152 17 17 SER CB C 66.629 0.05 1 153 17 17 SER N N 115.537 0.01 1 154 18 18 ALA H H 8.540 0.002 1 155 18 18 ALA HA H 4.548 0.002 1 156 18 18 ALA HB H 1.350 0.002 1 157 18 18 ALA C C 175.099 0.05 1 158 18 18 ALA CA C 51.790 0.05 1 159 18 18 ALA CB C 22.756 0.05 1 160 18 18 ALA N N 122.157 0.01 1 161 19 19 ASN H H 8.695 0.002 1 162 19 19 ASN HA H 5.879 0.002 1 163 19 19 ASN HB2 H 2.449 0.002 2 164 19 19 ASN HB3 H 2.976 0.002 2 165 19 19 ASN HD21 H 6.959 0.002 1 166 19 19 ASN HD22 H 7.414 0.002 1 167 19 19 ASN C C 174.522 0.05 1 168 19 19 ASN CA C 51.650 0.05 1 169 19 19 ASN CB C 39.803 0.05 1 170 19 19 ASN CG C 176.203 0.05 1 171 19 19 ASN N N 119.045 0.01 1 172 19 19 ASN ND2 N 112.508 0.01 1 173 20 20 VAL H H 9.511 0.002 1 174 20 20 VAL HA H 4.418 0.002 1 175 20 20 VAL HB H 2.123 0.002 1 176 20 20 VAL HG1 H 0.917 0.002 2 177 20 20 VAL HG2 H 1.118 0.002 2 178 20 20 VAL C C 173.435 0.05 1 179 20 20 VAL CA C 61.342 0.05 1 180 20 20 VAL CB C 34.644 0.05 1 181 20 20 VAL CG1 C 21.213 0.05 2 182 20 20 VAL CG2 C 22.072 0.05 2 183 20 20 VAL N N 124.167 0.01 1 184 21 21 TYR H H 8.883 0.002 1 185 21 21 TYR HA H 5.007 0.002 1 186 21 21 TYR HB2 H 3.006 0.002 2 187 21 21 TYR HB3 H 2.845 0.002 2 188 21 21 TYR HD1 H 6.992 0.002 3 189 21 21 TYR HD2 H 6.992 0.002 3 190 21 21 TYR HE1 H 6.401 0.002 3 191 21 21 TYR HE2 H 6.401 0.002 3 192 21 21 TYR C C 176.343 0.05 1 193 21 21 TYR CA C 57.334 0.05 1 194 21 21 TYR CB C 38.650 0.05 1 195 21 21 TYR CD1 C 133.193 0.05 3 196 21 21 TYR CD2 C 133.193 0.05 3 197 21 21 TYR CE1 C 117.647 0.05 3 198 21 21 TYR CE2 C 117.647 0.05 3 199 21 21 TYR N N 128.439 0.01 1 200 22 22 VAL H H 8.748 0.002 1 201 22 22 VAL HA H 4.669 0.002 1 202 22 22 VAL HB H 1.989 0.002 1 203 22 22 VAL HG1 H 0.720 0.002 2 204 22 22 VAL HG2 H 0.731 0.002 2 205 22 22 VAL C C 174.719 0.05 1 206 22 22 VAL CA C 58.971 0.05 1 207 22 22 VAL CB C 34.230 0.05 1 208 22 22 VAL CG1 C 19.097 0.05 2 209 22 22 VAL CG2 C 22.088 0.05 2 210 22 22 VAL N N 116.114 0.01 1 211 23 23 ASN H H 8.918 0.002 1 212 23 23 ASN HA H 4.880 0.002 1 213 23 23 ASN HB2 H 2.736 0.002 1 214 23 23 ASN HB3 H 2.736 0.002 1 215 23 23 ASN HD21 H 7.099 0.002 1 216 23 23 ASN HD22 H 7.656 0.002 1 217 23 23 ASN C C 174.524 0.05 1 218 23 23 ASN CA C 53.196 0.05 1 219 23 23 ASN CB C 38.648 0.05 1 220 23 23 ASN CG C 176.938 0.05 1 221 23 23 ASN N N 124.267 0.01 1 222 23 23 ASN ND2 N 114.465 0.01 1 223 24 24 LEU H H 9.095 0.002 1 224 24 24 LEU HA H 4.752 0.002 1 225 24 24 LEU HB2 H 1.323 0.002 1 226 24 24 LEU HB3 H 1.323 0.002 1 227 24 24 LEU HG H 1.620 0.002 1 228 24 24 LEU HD1 H 0.779 0.002 2 229 24 24 LEU HD2 H 0.698 0.002 2 230 24 24 LEU C C 176.743 0.05 1 231 24 24 LEU CA C 52.733 0.05 1 232 24 24 LEU CB C 45.834 0.05 1 233 24 24 LEU CG C 26.698 0.05 1 234 24 24 LEU CD1 C 27.142 0.05 2 235 24 24 LEU CD2 C 24.912 0.05 2 236 24 24 LEU N N 124.567 0.01 1 237 25 25 ALA H H 7.909 0.002 1 238 25 25 ALA HA H 4.378 0.002 1 239 25 25 ALA HB H 1.358 0.002 1 240 25 25 ALA CA C 50.748 0.05 1 241 25 25 ALA CB C 17.958 0.05 1 242 25 25 ALA N N 128.900 0.01 1 243 26 26 PRO HA H 4.503 0.002 1 244 26 26 PRO HB2 H 2.119 0.002 2 245 26 26 PRO HB3 H 2.306 0.002 2 246 26 26 PRO HG2 H 2.090 0.002 1 247 26 26 PRO HG3 H 2.090 0.002 1 248 26 26 PRO HD2 H 3.809 0.002 1 249 26 26 PRO HD3 H 3.809 0.002 1 250 26 26 PRO C C 177.400 0.05 1 251 26 26 PRO CA C 64.318 0.05 1 252 26 26 PRO CB C 32.407 0.05 1 253 26 26 PRO CG C 27.661 0.05 1 254 26 26 PRO CD C 50.591 0.05 1 255 27 27 VAL H H 7.350 0.002 1 256 27 27 VAL HA H 5.233 0.002 1 257 27 27 VAL HB H 1.835 0.002 1 258 27 27 VAL HG1 H 0.875 0.002 2 259 27 27 VAL HG2 H 0.819 0.002 2 260 27 27 VAL C C 175.238 0.05 1 261 27 27 VAL CA C 60.255 0.05 1 262 27 27 VAL CB C 35.839 0.05 1 263 27 27 VAL CG1 C 21.320 0.05 2 264 27 27 VAL CG2 C 21.316 0.05 2 265 27 27 VAL N N 118.074 0.01 1 266 28 28 VAL H H 8.638 0.002 1 267 28 28 VAL HA H 4.241 0.002 1 268 28 28 VAL HB H 1.892 0.002 1 269 28 28 VAL HG1 H 0.933 0.002 2 270 28 28 VAL HG2 H 0.946 0.002 2 271 28 28 VAL C C 172.115 0.05 1 272 28 28 VAL CA C 60.733 0.05 1 273 28 28 VAL CB C 34.636 0.05 1 274 28 28 VAL CG1 C 20.811 0.05 2 275 28 28 VAL CG2 C 21.895 0.05 2 276 28 28 VAL N N 126.492 0.01 1 277 29 29 ASN H H 8.115 0.002 1 278 29 29 ASN HA H 4.881 0.002 1 279 29 29 ASN HB2 H 2.711 0.002 2 280 29 29 ASN HB3 H 2.329 0.002 2 281 29 29 ASN HD21 H 7.331 0.002 1 282 29 29 ASN HD22 H 6.834 0.002 1 283 29 29 ASN C C 175.979 0.05 1 284 29 29 ASN CA C 52.805 0.05 1 285 29 29 ASN CB C 40.416 0.05 1 286 29 29 ASN CG C 176.748 0.05 1 287 29 29 ASN N N 121.575 0.01 1 288 29 29 ASN ND2 N 111.558 0.01 1 289 30 30 VAL H H 8.619 0.002 1 290 30 30 VAL HA H 3.498 0.002 1 291 30 30 VAL HB H 1.905 0.002 1 292 30 30 VAL HG1 H 0.923 0.002 2 293 30 30 VAL HG2 H 0.861 0.002 2 294 30 30 VAL C C 177.764 0.05 1 295 30 30 VAL CA C 65.802 0.05 1 296 30 30 VAL CB C 31.445 0.05 1 297 30 30 VAL CG1 C 21.983 0.05 2 298 30 30 VAL CG2 C 21.079 0.05 2 299 30 30 VAL N N 119.467 0.01 1 300 31 31 GLY H H 8.804 0.002 1 301 31 31 GLY HA2 H 3.613 0.002 2 302 31 31 GLY HA3 H 4.280 0.002 2 303 31 31 GLY C C 173.721 0.05 1 304 31 31 GLY CA C 45.180 0.05 1 305 31 31 GLY N N 115.204 0.01 1 306 32 32 GLN H H 8.121 0.002 1 307 32 32 GLN HA H 4.603 0.002 1 308 32 32 GLN HB2 H 2.239 0.002 1 309 32 32 GLN HB3 H 2.239 0.002 1 310 32 32 GLN HG2 H 2.349 0.002 2 311 32 32 GLN HG3 H 2.391 0.002 2 312 32 32 GLN HE21 H 6.927 0.002 1 313 32 32 GLN HE22 H 7.665 0.002 1 314 32 32 GLN C C 174.646 0.05 1 315 32 32 GLN CA C 54.130 0.05 1 316 32 32 GLN CB C 30.733 0.05 1 317 32 32 GLN CG C 34.092 0.05 1 318 32 32 GLN CD C 180.679 0.05 1 319 32 32 GLN N N 119.915 0.01 1 320 32 32 GLN NE2 N 113.157 0.01 1 321 33 33 ASN H H 8.526 0.002 1 322 33 33 ASN HA H 5.379 0.002 1 323 33 33 ASN HB2 H 2.708 0.002 2 324 33 33 ASN HB3 H 2.275 0.002 2 325 33 33 ASN HD21 H 7.468 0.002 1 326 33 33 ASN HD22 H 6.888 0.002 1 327 33 33 ASN C C 174.913 0.05 1 328 33 33 ASN CA C 52.553 0.05 1 329 33 33 ASN CB C 40.480 0.05 1 330 33 33 ASN CG C 175.494 0.05 1 331 33 33 ASN N N 116.753 0.01 1 332 33 33 ASN ND2 N 112.038 0.01 1 333 34 34 LEU H H 9.849 0.002 1 334 34 34 LEU HA H 4.507 0.002 1 335 34 34 LEU HB2 H 1.391 0.002 2 336 34 34 LEU HB3 H 1.882 0.002 2 337 34 34 LEU HG H 1.221 0.002 1 338 34 34 LEU HD1 H 0.471 0.002 2 339 34 34 LEU HD2 H 0.935 0.002 2 340 34 34 LEU C C 174.320 0.05 1 341 34 34 LEU CA C 54.183 0.05 1 342 34 34 LEU CB C 43.595 0.05 1 343 34 34 LEU CG C 27.266 0.05 1 344 34 34 LEU CD1 C 26.634 0.05 2 345 34 34 LEU CD2 C 24.985 0.05 2 346 34 34 LEU N N 126.347 0.01 1 347 35 35 VAL H H 8.636 0.002 1 348 35 35 VAL HA H 4.444 0.002 1 349 35 35 VAL HB H 1.800 0.002 1 350 35 35 VAL HG1 H 0.412 0.002 2 351 35 35 VAL HG2 H 0.589 0.002 2 352 35 35 VAL C C 176.260 0.05 1 353 35 35 VAL CA C 61.216 0.05 1 354 35 35 VAL CB C 32.759 0.05 1 355 35 35 VAL CG1 C 20.043 0.05 2 356 35 35 VAL CG2 C 21.379 0.05 2 357 35 35 VAL N N 127.499 0.01 1 358 36 36 VAL H H 8.947 0.002 1 359 36 36 VAL HA H 4.077 0.002 1 360 36 36 VAL HB H 1.940 0.002 1 361 36 36 VAL HG1 H 0.485 0.002 2 362 36 36 VAL HG2 H 0.640 0.002 2 363 36 36 VAL C C 174.293 0.05 1 364 36 36 VAL CA C 60.234 0.05 1 365 36 36 VAL CB C 31.459 0.05 1 366 36 36 VAL CG1 C 19.231 0.05 2 367 36 36 VAL CG2 C 21.042 0.05 2 368 36 36 VAL N N 129.143 0.01 1 369 37 37 ASP H H 8.995 0.002 1 370 37 37 ASP HA H 4.741 0.002 1 371 37 37 ASP HB2 H 3.021 0.002 2 372 37 37 ASP HB3 H 2.289 0.002 2 373 37 37 ASP C C 176.449 0.05 1 374 37 37 ASP CA C 53.398 0.05 1 375 37 37 ASP CB C 40.008 0.05 1 376 37 37 ASP N N 126.526 0.01 1 377 38 38 LEU H H 8.508 0.002 1 378 38 38 LEU HA H 4.264 0.002 1 379 38 38 LEU HB2 H 1.652 0.002 2 380 38 38 LEU HB3 H 1.818 0.002 2 381 38 38 LEU HG H 1.557 0.002 1 382 38 38 LEU HD1 H 0.693 0.002 2 383 38 38 LEU HD2 H 0.681 0.002 2 384 38 38 LEU C C 177.832 0.05 1 385 38 38 LEU CA C 54.916 0.05 1 386 38 38 LEU CB C 39.633 0.05 1 387 38 38 LEU CG C 27.522 0.05 1 388 38 38 LEU CD1 C 25.105 0.05 2 389 38 38 LEU CD2 C 23.789 0.05 2 390 38 38 LEU N N 125.426 0.01 1 391 39 39 SER H H 8.722 0.002 1 392 39 39 SER HA H 4.513 0.002 1 393 39 39 SER HB2 H 3.905 0.002 1 394 39 39 SER HB3 H 3.905 0.002 1 395 39 39 SER C C 174.103 0.05 1 396 39 39 SER CA C 61.133 0.05 1 397 39 39 SER CB C 63.328 0.05 1 398 39 39 SER N N 120.274 0.01 1 399 40 40 THR H H 6.657 0.002 1 400 40 40 THR HA H 4.421 0.002 1 401 40 40 THR HB H 4.537 0.002 1 402 40 40 THR HG2 H 1.196 0.002 1 403 40 40 THR C C 174.704 0.05 1 404 40 40 THR CA C 61.006 0.05 1 405 40 40 THR CB C 69.071 0.05 1 406 40 40 THR CG2 C 22.153 0.05 1 407 40 40 THR N N 105.559 0.01 1 408 41 41 GLN H H 7.583 0.002 1 409 41 41 GLN HA H 4.668 0.002 1 410 41 41 GLN HB2 H 2.362 0.002 2 411 41 41 GLN HB3 H 1.751 0.002 2 412 41 41 GLN HG2 H 2.469 0.002 1 413 41 41 GLN HG3 H 2.469 0.002 1 414 41 41 GLN HE21 H 7.488 0.002 1 415 41 41 GLN HE22 H 6.809 0.002 1 416 41 41 GLN C C 173.976 0.05 1 417 41 41 GLN CA C 55.886 0.05 1 418 41 41 GLN CB C 32.770 0.05 1 419 41 41 GLN CD C 178.285 0.05 1 420 41 41 GLN N N 117.277 0.01 1 421 41 41 GLN NE2 N 112.416 0.01 1 422 42 42 ILE H H 7.214 0.002 1 423 42 42 ILE HA H 4.018 0.002 1 424 42 42 ILE HB H 1.370 0.002 1 425 42 42 ILE HG12 H 1.204 0.002 1 426 42 42 ILE HG13 H 1.204 0.002 1 427 42 42 ILE HG2 H -0.141 0.002 1 428 42 42 ILE HD1 H 0.087 0.002 1 429 42 42 ILE C C 172.440 0.05 1 430 42 42 ILE CA C 61.379 0.05 1 431 42 42 ILE CB C 40.713 0.05 1 432 42 42 ILE CG1 C 27.109 0.05 1 433 42 42 ILE CG2 C 17.294 0.05 1 434 42 42 ILE CD1 C 14.041 0.05 1 435 42 42 ILE N N 118.052 0.01 1 436 43 43 PHE H H 8.554 0.002 1 437 43 43 PHE HA H 5.049 0.002 1 438 43 43 PHE HB2 H 2.647 0.002 1 439 43 43 PHE HB3 H 2.647 0.002 1 440 43 43 PHE HD1 H 6.755 0.002 3 441 43 43 PHE HD2 H 6.755 0.002 3 442 43 43 PHE HE1 H 7.072 0.002 3 443 43 43 PHE HE2 H 7.072 0.002 3 444 43 43 PHE C C 175.301 0.05 1 445 43 43 PHE CA C 55.338 0.05 1 446 43 43 PHE CB C 43.139 0.05 1 447 43 43 PHE CD1 C 131.281 0.05 3 448 43 43 PHE CD2 C 131.281 0.05 3 449 43 43 PHE CE1 C 131.115 0.05 3 450 43 43 PHE CE2 C 131.115 0.05 3 451 43 43 PHE N N 123.479 0.01 1 452 44 44 CYS H H 9.198 0.002 1 453 44 44 CYS HA H 5.288 0.002 1 454 44 44 CYS HB2 H 1.846 0.002 2 455 44 44 CYS HB3 H 2.051 0.002 2 456 44 44 CYS C C 172.702 0.05 1 457 44 44 CYS CA C 55.866 0.05 1 458 44 44 CYS CB C 49.896 0.05 1 459 44 44 CYS N N 117.985 0.01 1 460 45 45 HIS H H 7.449 0.002 1 461 45 45 HIS HA H 5.520 0.002 1 462 45 45 HIS HB2 H 3.050 0.002 2 463 45 45 HIS HB3 H 2.935 0.002 2 464 45 45 HIS HD2 H 6.427 0.002 1 465 45 45 HIS HE1 H 8.393 0.002 1 466 45 45 HIS C C 169.785 0.05 1 467 45 45 HIS CA C 55.408 0.05 1 468 45 45 HIS CB C 31.764 0.05 1 469 45 45 HIS CD2 C 120.083 0.05 1 470 45 45 HIS CE1 C 134.758 0.05 1 471 45 45 HIS N N 112.466 0.01 1 472 46 46 ASN H H 7.765 0.002 1 473 46 46 ASN HA H 4.881 0.002 1 474 46 46 ASN HB2 H 2.577 0.002 2 475 46 46 ASN HB3 H 2.290 0.002 2 476 46 46 ASN C C 175.810 0.05 1 477 46 46 ASN CA C 51.861 0.05 1 478 46 46 ASN CB C 41.078 0.05 1 479 46 46 ASN N N 118.642 0.01 1 480 47 47 ASP H H 9.016 0.002 1 481 47 47 ASP HA H 4.677 0.002 1 482 47 47 ASP HB2 H 2.326 0.002 2 483 47 47 ASP HB3 H 1.855 0.002 2 484 47 47 ASP C C 175.586 0.05 1 485 47 47 ASP CA C 57.130 0.05 1 486 47 47 ASP CB C 44.772 0.05 1 487 47 47 ASP N N 123.392 0.01 1 488 48 48 TYR H H 9.173 0.002 1 489 48 48 TYR HA H 4.976 0.002 1 490 48 48 TYR HB2 H 2.653 0.002 2 491 48 48 TYR HB3 H 3.217 0.002 2 492 48 48 TYR HD1 H 7.148 0.002 3 493 48 48 TYR HD2 H 7.148 0.002 3 494 48 48 TYR HE1 H 6.787 0.002 3 495 48 48 TYR HE2 H 6.787 0.002 3 496 48 48 TYR CA C 55.589 0.05 1 497 48 48 TYR CB C 39.058 0.05 1 498 48 48 TYR CD1 C 133.993 0.05 3 499 48 48 TYR CD2 C 133.993 0.05 3 500 48 48 TYR CE1 C 117.852 0.05 3 501 48 48 TYR CE2 C 117.852 0.05 3 502 48 48 TYR N N 118.785 0.01 1 503 49 49 PRO HA H 4.597 0.002 1 504 49 49 PRO HB2 H 2.011 0.002 2 505 49 49 PRO HB3 H 1.486 0.002 2 506 49 49 PRO HG2 H 1.863 0.002 1 507 49 49 PRO HG3 H 1.863 0.002 1 508 49 49 PRO HD2 H 3.209 0.002 2 509 49 49 PRO HD3 H 3.422 0.002 2 510 49 49 PRO C C 177.657 0.05 1 511 49 49 PRO CA C 64.690 0.05 1 512 49 49 PRO CB C 31.619 0.05 1 513 49 49 PRO CG C 27.670 0.05 1 514 49 49 PRO CD C 49.413 0.05 1 515 50 50 GLU H H 9.030 0.002 1 516 50 50 GLU HA H 4.083 0.002 1 517 50 50 GLU HB2 H 2.057 0.002 1 518 50 50 GLU HB3 H 2.057 0.002 1 519 50 50 GLU HG2 H 2.538 0.002 2 520 50 50 GLU HG3 H 2.308 0.002 2 521 50 50 GLU C C 177.681 0.05 1 522 50 50 GLU CA C 59.587 0.05 1 523 50 50 GLU CB C 28.786 0.05 1 524 50 50 GLU CG C 36.907 0.05 1 525 50 50 GLU N N 118.686 0.01 1 526 51 51 THR H H 7.523 0.002 1 527 51 51 THR HA H 4.465 0.002 1 528 51 51 THR HB H 3.951 0.002 1 529 51 51 THR HG2 H 1.042 0.002 1 530 51 51 THR C C 173.905 0.05 1 531 51 51 THR CA C 61.897 0.05 1 532 51 51 THR CB C 71.157 0.05 1 533 51 51 THR CG2 C 22.734 0.05 1 534 51 51 THR N N 106.037 0.01 1 535 52 52 ILE H H 8.286 0.002 1 536 52 52 ILE HA H 4.331 0.002 1 537 52 52 ILE HB H 1.840 0.002 1 538 52 52 ILE HG12 H 1.408 0.002 2 539 52 52 ILE HG13 H 0.603 0.002 2 540 52 52 ILE HG2 H 0.875 0.002 1 541 52 52 ILE HD1 H 0.457 0.002 1 542 52 52 ILE C C 175.532 0.05 1 543 52 52 ILE CA C 61.387 0.05 1 544 52 52 ILE CB C 41.230 0.05 1 545 52 52 ILE CG1 C 27.645 0.05 1 546 52 52 ILE CG2 C 18.529 0.05 1 547 52 52 ILE CD1 C 13.505 0.05 1 548 52 52 ILE N N 123.927 0.01 1 549 53 53 THR H H 8.511 0.002 1 550 53 53 THR HA H 3.840 0.002 1 551 53 53 THR HB H 3.422 0.002 1 552 53 53 THR HG2 H 0.930 0.002 1 553 53 53 THR C C 170.989 0.05 1 554 53 53 THR CA C 63.289 0.05 1 555 53 53 THR CB C 70.061 0.05 1 556 53 53 THR CG2 C 23.448 0.05 1 557 53 53 THR N N 124.062 0.01 1 558 54 54 ASP H H 6.898 0.002 1 559 54 54 ASP HA H 5.224 0.002 1 560 54 54 ASP HB2 H 2.802 0.002 2 561 54 54 ASP HB3 H 2.124 0.002 2 562 54 54 ASP C C 174.508 0.05 1 563 54 54 ASP CA C 54.136 0.05 1 564 54 54 ASP CB C 44.055 0.05 1 565 54 54 ASP N N 124.873 0.01 1 566 55 55 TYR H H 8.799 0.002 1 567 55 55 TYR HA H 5.344 0.002 1 568 55 55 TYR HB2 H 3.092 0.002 2 569 55 55 TYR HB3 H 2.545 0.002 2 570 55 55 TYR HD1 H 6.776 0.002 3 571 55 55 TYR HD2 H 6.776 0.002 3 572 55 55 TYR HE1 H 6.573 0.002 3 573 55 55 TYR HE2 H 6.573 0.002 3 574 55 55 TYR C C 176.024 0.05 1 575 55 55 TYR CA C 54.795 0.05 1 576 55 55 TYR CB C 40.401 0.05 1 577 55 55 TYR CD1 C 132.310 0.05 3 578 55 55 TYR CD2 C 132.310 0.05 3 579 55 55 TYR CE1 C 118.235 0.05 3 580 55 55 TYR CE2 C 118.235 0.05 3 581 55 55 TYR N N 121.043 0.01 1 582 56 56 VAL H H 9.270 0.002 1 583 56 56 VAL HA H 5.412 0.002 1 584 56 56 VAL HB H 2.194 0.002 1 585 56 56 VAL HG1 H 0.502 0.002 2 586 56 56 VAL HG2 H 1.018 0.002 2 587 56 56 VAL C C 177.388 0.05 1 588 56 56 VAL CA C 61.087 0.05 1 589 56 56 VAL CB C 36.035 0.05 1 590 56 56 VAL CG1 C 24.750 0.05 2 591 56 56 VAL CG2 C 22.381 0.05 2 592 56 56 VAL N N 121.414 0.01 1 593 57 57 THR H H 9.646 0.002 1 594 57 57 THR HA H 4.643 0.002 1 595 57 57 THR HB H 4.101 0.002 1 596 57 57 THR HG2 H 1.000 0.002 1 597 57 57 THR C C 173.913 0.05 1 598 57 57 THR CA C 59.728 0.05 1 599 57 57 THR CB C 71.055 0.05 1 600 57 57 THR CG2 C 23.420 0.05 1 601 57 57 THR N N 123.630 0.01 1 602 58 58 LEU H H 7.430 0.002 1 603 58 58 LEU HA H 5.186 0.002 1 604 58 58 LEU HB2 H 1.535 0.002 2 605 58 58 LEU HB3 H 0.629 0.002 2 606 58 58 LEU HG H 1.307 0.002 1 607 58 58 LEU HD1 H 1.056 0.002 2 608 58 58 LEU HD2 H 0.658 0.002 2 609 58 58 LEU C C 175.225 0.05 1 610 58 58 LEU CA C 54.574 0.05 1 611 58 58 LEU CB C 40.868 0.05 1 612 58 58 LEU CG C 27.658 0.05 1 613 58 58 LEU CD1 C 25.771 0.05 2 614 58 58 LEU CD2 C 27.091 0.05 2 615 58 58 LEU N N 120.293 0.01 1 616 59 59 GLN H H 9.225 0.002 1 617 59 59 GLN HA H 4.007 0.002 1 618 59 59 GLN HB2 H 1.879 0.002 1 619 59 59 GLN HB3 H 1.879 0.002 1 620 59 59 GLN HG2 H 2.138 0.002 2 621 59 59 GLN HG3 H 2.228 0.002 2 622 59 59 GLN HE21 H 7.234 0.002 1 623 59 59 GLN HE22 H 6.606 0.002 1 624 59 59 GLN C C 175.231 0.05 1 625 59 59 GLN CA C 58.588 0.05 1 626 59 59 GLN CB C 29.764 0.05 1 627 59 59 GLN CG C 33.617 0.05 1 628 59 59 GLN CD C 177.514 0.05 1 629 59 59 GLN N N 130.943 0.01 1 630 59 59 GLN NE2 N 108.610 0.01 1 631 60 60 ARG H H 7.131 0.002 1 632 60 60 ARG HA H 4.342 0.002 1 633 60 60 ARG HB2 H 1.745 0.002 2 634 60 60 ARG HB3 H 1.625 0.002 2 635 60 60 ARG HG2 H 1.534 0.002 2 636 60 60 ARG HG3 H 1.446 0.002 2 637 60 60 ARG HD2 H 3.094 0.002 2 638 60 60 ARG HD3 H 3.062 0.002 2 639 60 60 ARG HE H 7.137 0.002 1 640 60 60 ARG C C 173.679 0.05 1 641 60 60 ARG CA C 55.722 0.05 1 642 60 60 ARG CB C 33.788 0.05 1 643 60 60 ARG CG C 27.333 0.05 1 644 60 60 ARG CD C 43.497 0.05 1 645 60 60 ARG N N 112.723 0.01 1 646 60 60 ARG NE N 84.239 0.01 1 647 61 61 GLY H H 9.333 0.002 1 648 61 61 GLY HA2 H 3.548 0.002 2 649 61 61 GLY HA3 H 5.559 0.002 2 650 61 61 GLY C C 171.762 0.05 1 651 61 61 GLY CA C 45.906 0.05 1 652 61 61 GLY N N 112.665 0.01 1 653 62 62 SER H H 9.152 0.002 1 654 62 62 SER HA H 4.569 0.002 1 655 62 62 SER HB2 H 3.733 0.002 2 656 62 62 SER HB3 H 3.643 0.002 2 657 62 62 SER C C 171.429 0.05 1 658 62 62 SER CA C 57.704 0.05 1 659 62 62 SER CB C 65.798 0.05 1 660 62 62 SER N N 122.205 0.01 1 661 63 63 ALA H H 8.136 0.002 1 662 63 63 ALA HA H 4.877 0.002 1 663 63 63 ALA HB H 1.127 0.002 1 664 63 63 ALA C C 174.013 0.05 1 665 63 63 ALA CA C 50.625 0.05 1 666 63 63 ALA CB C 22.525 0.05 1 667 63 63 ALA N N 125.841 0.01 1 668 64 64 TYR H H 7.638 0.002 1 669 64 64 TYR HA H 4.555 0.002 1 670 64 64 TYR HB2 H 1.994 0.002 2 671 64 64 TYR HB3 H 3.020 0.002 2 672 64 64 TYR HD1 H 6.774 0.002 3 673 64 64 TYR HD2 H 6.774 0.002 3 674 64 64 TYR HE1 H 6.632 0.002 3 675 64 64 TYR HE2 H 6.632 0.002 3 676 64 64 TYR C C 176.035 0.05 1 677 64 64 TYR CA C 57.580 0.05 1 678 64 64 TYR CB C 44.467 0.05 1 679 64 64 TYR CD1 C 132.455 0.05 3 680 64 64 TYR CD2 C 132.455 0.05 3 681 64 64 TYR CE1 C 118.481 0.05 3 682 64 64 TYR CE2 C 118.481 0.05 3 683 64 64 TYR N N 116.071 0.01 1 684 65 65 GLY H H 8.949 0.002 1 685 65 65 GLY HA2 H 4.184 0.002 2 686 65 65 GLY HA3 H 3.884 0.002 2 687 65 65 GLY C C 176.870 0.05 1 688 65 65 GLY CA C 47.168 0.05 1 689 65 65 GLY N N 108.346 0.01 1 690 66 66 GLY H H 9.659 0.002 1 691 66 66 GLY HA2 H 4.654 0.002 2 692 66 66 GLY HA3 H 4.171 0.002 2 693 66 66 GLY C C 176.994 0.05 1 694 66 66 GLY CA C 46.976 0.05 1 695 66 66 GLY N N 114.611 0.01 1 696 67 67 VAL H H 7.670 0.002 1 697 67 67 VAL HA H 3.980 0.002 1 698 67 67 VAL HB H 2.688 0.002 1 699 67 67 VAL HG1 H 1.004 0.002 2 700 67 67 VAL HG2 H 0.779 0.002 2 701 67 67 VAL C C 176.399 0.05 1 702 67 67 VAL CA C 66.673 0.05 1 703 67 67 VAL CB C 31.141 0.05 1 704 67 67 VAL CG1 C 22.662 0.05 2 705 67 67 VAL CG2 C 25.709 0.05 2 706 67 67 VAL N N 119.670 0.01 1 707 68 68 LEU H H 6.569 0.002 1 708 68 68 LEU HA H 4.062 0.002 1 709 68 68 LEU HB2 H 1.820 0.002 2 710 68 68 LEU HB3 H 0.927 0.002 2 711 68 68 LEU HG H 1.385 0.002 1 712 68 68 LEU HD1 H 0.816 0.002 2 713 68 68 LEU HD2 H 0.839 0.002 2 714 68 68 LEU C C 178.764 0.05 1 715 68 68 LEU CA C 56.690 0.05 1 716 68 68 LEU CB C 41.449 0.05 1 717 68 68 LEU CG C 26.759 0.05 1 718 68 68 LEU CD1 C 22.988 0.05 2 719 68 68 LEU CD2 C 25.302 0.05 2 720 68 68 LEU N N 118.736 0.01 1 721 69 69 SER H H 7.893 0.002 1 722 69 69 SER HA H 4.345 0.002 1 723 69 69 SER HB2 H 3.829 0.002 1 724 69 69 SER HB3 H 3.829 0.002 1 725 69 69 SER C C 176.150 0.05 1 726 69 69 SER CA C 61.039 0.05 1 727 69 69 SER CB C 64.112 0.05 1 728 69 69 SER N N 109.241 0.01 1 729 70 70 ASN H H 8.111 0.002 1 730 70 70 ASN HA H 5.054 0.002 1 731 70 70 ASN HB2 H 3.084 0.002 2 732 70 70 ASN HB3 H 2.578 0.002 2 733 70 70 ASN HD21 H 7.352 0.002 1 734 70 70 ASN HD22 H 7.913 0.002 1 735 70 70 ASN C C 174.215 0.05 1 736 70 70 ASN CA C 54.217 0.05 1 737 70 70 ASN CB C 41.482 0.05 1 738 70 70 ASN CG C 176.902 0.05 1 739 70 70 ASN N N 114.221 0.01 1 740 70 70 ASN ND2 N 116.990 0.01 1 741 71 71 PHE H H 7.868 0.002 1 742 71 71 PHE HA H 5.412 0.002 1 743 71 71 PHE HB2 H 2.948 0.002 2 744 71 71 PHE HB3 H 3.293 0.002 2 745 71 71 PHE HD1 H 7.253 0.002 3 746 71 71 PHE HD2 H 7.253 0.002 3 747 71 71 PHE HE1 H 6.955 0.002 3 748 71 71 PHE HE2 H 6.955 0.002 3 749 71 71 PHE HZ H 6.711 0.002 1 750 71 71 PHE C C 174.664 0.05 1 751 71 71 PHE CA C 57.150 0.05 1 752 71 71 PHE CB C 43.120 0.05 1 753 71 71 PHE CD1 C 132.389 0.05 3 754 71 71 PHE CD2 C 132.389 0.05 3 755 71 71 PHE CE1 C 130.606 0.05 3 756 71 71 PHE CE2 C 130.606 0.05 3 757 71 71 PHE CZ C 128.069 0.05 1 758 71 71 PHE N N 116.962 0.01 1 759 72 72 SER H H 9.201 0.002 1 760 72 72 SER HA H 5.055 0.002 1 761 72 72 SER HB2 H 3.986 0.002 2 762 72 72 SER HB3 H 3.820 0.002 2 763 72 72 SER C C 174.730 0.05 1 764 72 72 SER CA C 56.954 0.05 1 765 72 72 SER CB C 65.411 0.05 1 766 72 72 SER N N 115.293 0.01 1 767 73 73 GLY H H 8.940 0.002 1 768 73 73 GLY HA2 H 4.577 0.002 2 769 73 73 GLY HA3 H 5.096 0.002 2 770 73 73 GLY C C 172.345 0.05 1 771 73 73 GLY CA C 46.737 0.05 1 772 73 73 GLY N N 109.589 0.01 1 773 74 74 THR H H 8.700 0.002 1 774 74 74 THR HA H 4.962 0.002 1 775 74 74 THR HB H 4.131 0.002 1 776 74 74 THR HG2 H 1.130 0.002 1 777 74 74 THR C C 172.705 0.05 1 778 74 74 THR CA C 60.610 0.05 1 779 74 74 THR CB C 73.665 0.05 1 780 74 74 THR CG2 C 22.421 0.05 1 781 74 74 THR N N 111.794 0.01 1 782 75 75 VAL H H 9.580 0.002 1 783 75 75 VAL HA H 5.162 0.002 1 784 75 75 VAL HB H 1.698 0.002 1 785 75 75 VAL HG1 H 0.731 0.002 2 786 75 75 VAL HG2 H 1.023 0.002 2 787 75 75 VAL C C 172.795 0.05 1 788 75 75 VAL CA C 58.147 0.05 1 789 75 75 VAL CB C 35.049 0.05 1 790 75 75 VAL CG1 C 23.136 0.05 2 791 75 75 VAL CG2 C 20.110 0.05 2 792 75 75 VAL N N 119.668 0.01 1 793 76 76 LYS H H 9.491 0.002 1 794 76 76 LYS HA H 5.311 0.002 1 795 76 76 LYS HB2 H 1.683 0.002 1 796 76 76 LYS HB3 H 1.683 0.002 1 797 76 76 LYS HG2 H 1.070 0.002 1 798 76 76 LYS HG3 H 1.070 0.002 1 799 76 76 LYS HD2 H 1.311 0.002 2 800 76 76 LYS HD3 H 1.381 0.002 2 801 76 76 LYS HE2 H 2.496 0.002 2 802 76 76 LYS HE3 H 2.324 0.002 2 803 76 76 LYS C C 175.815 0.05 1 804 76 76 LYS CA C 54.422 0.05 1 805 76 76 LYS CB C 34.313 0.05 1 806 76 76 LYS CG C 25.463 0.05 1 807 76 76 LYS CD C 29.434 0.05 1 808 76 76 LYS CE C 41.772 0.05 1 809 76 76 LYS N N 128.201 0.01 1 810 77 77 TYR H H 9.370 0.002 1 811 77 77 TYR HA H 5.501 0.002 1 812 77 77 TYR HB2 H 3.238 0.002 2 813 77 77 TYR HB3 H 2.541 0.002 2 814 77 77 TYR HD1 H 6.879 0.002 3 815 77 77 TYR HD2 H 6.879 0.002 3 816 77 77 TYR HE1 H 6.620 0.002 3 817 77 77 TYR HE2 H 6.620 0.002 3 818 77 77 TYR C C 176.302 0.05 1 819 77 77 TYR CA C 55.948 0.05 1 820 77 77 TYR CB C 41.340 0.05 1 821 77 77 TYR CD1 C 133.068 0.05 3 822 77 77 TYR CD2 C 133.068 0.05 3 823 77 77 TYR CE1 C 118.434 0.05 3 824 77 77 TYR CE2 C 118.434 0.05 3 825 77 77 TYR N N 125.499 0.01 1 826 78 78 SER H H 8.876 0.002 1 827 78 78 SER HA H 3.742 0.002 1 828 78 78 SER HB2 H 2.796 0.002 2 829 78 78 SER HB3 H 4.130 0.002 2 830 78 78 SER C C 175.451 0.05 1 831 78 78 SER CA C 57.973 0.05 1 832 78 78 SER CB C 62.713 0.05 1 833 78 78 SER N N 125.296 0.01 1 834 79 79 GLY H H 8.731 0.002 1 835 79 79 GLY HA2 H 4.292 0.002 2 836 79 79 GLY HA3 H 3.589 0.002 2 837 79 79 GLY C C 174.264 0.05 1 838 79 79 GLY CA C 45.674 0.05 1 839 79 79 GLY N N 105.164 0.01 1 840 80 80 SER H H 7.510 0.002 1 841 80 80 SER HA H 4.775 0.002 1 842 80 80 SER HB2 H 3.842 0.002 2 843 80 80 SER HB3 H 3.691 0.002 2 844 80 80 SER C C 171.592 0.05 1 845 80 80 SER CA C 58.229 0.05 1 846 80 80 SER CB C 65.847 0.05 1 847 80 80 SER N N 117.151 0.01 1 848 81 81 SER H H 8.316 0.002 1 849 81 81 SER HA H 5.116 0.002 1 850 81 81 SER HB2 H 3.459 0.002 1 851 81 81 SER HB3 H 3.459 0.002 1 852 81 81 SER C C 172.770 0.05 1 853 81 81 SER CA C 58.370 0.05 1 854 81 81 SER CB C 64.664 0.05 1 855 81 81 SER N N 117.981 0.01 1 856 82 82 TYR H H 9.220 0.002 1 857 82 82 TYR HB3 H 3.323 0.002 1 858 82 82 TYR HD1 H 7.177 0.002 3 859 82 82 TYR HD2 H 7.177 0.002 3 860 82 82 TYR HE1 H 6.885 0.002 3 861 82 82 TYR HE2 H 6.885 0.002 3 862 82 82 TYR CA C 55.791 0.05 1 863 82 82 TYR CB C 40.000 0.05 1 864 82 82 TYR CD1 C 134.034 0.05 3 865 82 82 TYR CD2 C 134.034 0.05 3 866 82 82 TYR CE1 C 117.720 0.05 3 867 82 82 TYR CE2 C 117.720 0.05 3 868 82 82 TYR N N 123.680 0.01 1 869 83 83 PRO HA H 4.469 0.002 1 870 83 83 PRO HB2 H 1.989 0.002 2 871 83 83 PRO HB3 H 2.435 0.002 2 872 83 83 PRO HG2 H 2.075 0.002 2 873 83 83 PRO HG3 H 2.238 0.002 2 874 83 83 PRO HD2 H 3.979 0.002 2 875 83 83 PRO HD3 H 3.940 0.002 2 876 83 83 PRO C C 173.701 0.05 1 877 83 83 PRO CA C 64.101 0.05 1 878 83 83 PRO CB C 32.369 0.05 1 879 83 83 PRO CG C 27.904 0.05 1 880 83 83 PRO CD C 50.289 0.05 1 881 84 84 PHE H H 7.509 0.002 1 882 84 84 PHE HA H 4.486 0.002 1 883 84 84 PHE HB2 H 2.450 0.002 2 884 84 84 PHE HB3 H 2.768 0.002 2 885 84 84 PHE HD1 H 6.901 0.002 3 886 84 84 PHE HD2 H 6.901 0.002 3 887 84 84 PHE HE1 H 6.906 0.002 3 888 84 84 PHE HE2 H 6.906 0.002 3 889 84 84 PHE HZ H 7.088 0.002 1 890 84 84 PHE CA C 55.149 0.05 1 891 84 84 PHE CB C 43.295 0.05 1 892 84 84 PHE CD1 C 131.328 0.05 3 893 84 84 PHE CD2 C 131.328 0.05 3 894 84 84 PHE CE1 C 130.835 0.05 3 895 84 84 PHE CE2 C 130.835 0.05 3 896 84 84 PHE CZ C 129.362 0.05 1 897 84 84 PHE N N 119.334 0.01 1 898 85 85 PRO HA H 3.188 0.002 1 899 85 85 PRO HB2 H 1.915 0.002 2 900 85 85 PRO HB3 H 2.102 0.002 2 901 85 85 PRO HG2 H 1.818 0.002 2 902 85 85 PRO HG3 H 1.330 0.002 2 903 85 85 PRO HD2 H 3.133 0.002 2 904 85 85 PRO HD3 H 3.418 0.002 2 905 85 85 PRO C C 175.900 0.05 1 906 85 85 PRO CA C 62.792 0.05 1 907 85 85 PRO CB C 34.920 0.05 1 908 85 85 PRO CG C 26.078 0.05 1 909 85 85 PRO CD C 49.975 0.05 1 910 86 86 THR H H 8.348 0.002 1 911 86 86 THR HA H 4.689 0.002 1 912 86 86 THR HB H 4.477 0.002 1 913 86 86 THR HG2 H 1.442 0.002 1 914 86 86 THR C C 176.337 0.05 1 915 86 86 THR CA C 62.021 0.05 1 916 86 86 THR CB C 70.801 0.05 1 917 86 86 THR N N 113.568 0.01 1 918 87 87 THR H H 8.783 0.002 1 919 87 87 THR HA H 4.529 0.002 1 920 87 87 THR HB H 4.491 0.002 1 921 87 87 THR HG2 H 1.135 0.002 1 922 87 87 THR C C 174.411 0.05 1 923 87 87 THR CA C 61.066 0.05 1 924 87 87 THR CB C 69.665 0.05 1 925 87 87 THR CG2 C 21.721 0.05 1 926 87 87 THR N N 110.142 0.01 1 927 88 88 SER H H 7.690 0.002 1 928 88 88 SER HA H 4.584 0.002 1 929 88 88 SER HB2 H 3.857 0.002 2 930 88 88 SER HB3 H 3.942 0.002 2 931 88 88 SER C C 172.452 0.05 1 932 88 88 SER CA C 57.634 0.05 1 933 88 88 SER CB C 64.928 0.05 1 934 88 88 SER N N 116.141 0.01 1 935 89 89 GLU H H 8.414 0.002 1 936 89 89 GLU HA H 4.584 0.002 1 937 89 89 GLU HB2 H 2.009 0.002 1 938 89 89 GLU HB3 H 2.009 0.002 1 939 89 89 GLU HG2 H 2.878 0.002 2 940 89 89 GLU HG3 H 2.175 0.002 2 941 89 89 GLU C C 176.845 0.05 1 942 89 89 GLU CA C 56.034 0.05 1 943 89 89 GLU CB C 30.969 0.05 1 944 89 89 GLU CG C 35.939 0.05 1 945 89 89 GLU N N 124.460 0.01 1 946 90 90 THR H H 7.582 0.002 1 947 90 90 THR HA H 4.224 0.002 1 948 90 90 THR HB H 4.274 0.002 1 949 90 90 THR HG2 H 0.681 0.002 1 950 90 90 THR CA C 61.756 0.05 1 951 90 90 THR CB C 69.197 0.05 1 952 90 90 THR CG2 C 20.226 0.05 1 953 90 90 THR N N 116.892 0.01 1 954 91 91 PRO HA H 4.612 0.002 1 955 91 91 PRO HB2 H 2.572 0.002 2 956 91 91 PRO HB3 H 1.931 0.002 2 957 91 91 PRO HG2 H 2.051 0.002 2 958 91 91 PRO HG3 H 2.201 0.002 2 959 91 91 PRO HD2 H 3.779 0.002 2 960 91 91 PRO HD3 H 3.657 0.002 2 961 91 91 PRO C C 176.004 0.05 1 962 91 91 PRO CA C 62.787 0.05 1 963 91 91 PRO CB C 32.585 0.05 1 964 91 91 PRO CG C 28.531 0.05 1 965 91 91 PRO CD C 51.509 0.05 1 966 92 92 ARG H H 8.216 0.002 1 967 92 92 ARG HA H 4.639 0.002 1 968 92 92 ARG HB2 H 1.654 0.002 1 969 92 92 ARG HB3 H 1.654 0.002 1 970 92 92 ARG HG2 H 1.546 0.002 1 971 92 92 ARG HG3 H 1.546 0.002 1 972 92 92 ARG HD2 H 2.529 0.002 1 973 92 92 ARG HD3 H 2.529 0.002 1 974 92 92 ARG HE H 6.908 0.002 1 975 92 92 ARG C C 176.974 0.05 1 976 92 92 ARG CA C 55.690 0.05 1 977 92 92 ARG CB C 32.244 0.05 1 978 92 92 ARG CG C 26.192 0.05 1 979 92 92 ARG CD C 43.527 0.05 1 980 92 92 ARG N N 117.503 0.01 1 981 92 92 ARG NE N 83.538 0.01 1 982 93 93 VAL H H 9.229 0.002 1 983 93 93 VAL HA H 4.436 0.002 1 984 93 93 VAL HB H 2.246 0.002 1 985 93 93 VAL HG1 H 0.953 0.002 2 986 93 93 VAL HG2 H 0.910 0.002 2 987 93 93 VAL C C 175.570 0.05 1 988 93 93 VAL CA C 61.317 0.05 1 989 93 93 VAL CB C 34.964 0.05 1 990 93 93 VAL CG1 C 22.746 0.05 2 991 93 93 VAL CG2 C 21.774 0.05 2 992 93 93 VAL N N 121.222 0.01 1 993 94 94 VAL H H 8.509 0.002 1 994 94 94 VAL HA H 4.821 0.002 1 995 94 94 VAL HB H 1.947 0.002 1 996 94 94 VAL HG1 H 1.088 0.002 2 997 94 94 VAL HG2 H 0.901 0.002 2 998 94 94 VAL C C 176.198 0.05 1 999 94 94 VAL CA C 62.499 0.05 1 1000 94 94 VAL CB C 33.320 0.05 1 1001 94 94 VAL CG1 C 21.725 0.05 2 1002 94 94 VAL CG2 C 21.720 0.05 2 1003 94 94 VAL N N 125.527 0.01 1 1004 95 95 TYR H H 9.137 0.002 1 1005 95 95 TYR HA H 4.921 0.002 1 1006 95 95 TYR HB2 H 3.091 0.002 2 1007 95 95 TYR HB3 H 2.860 0.002 2 1008 95 95 TYR HD1 H 7.255 0.002 3 1009 95 95 TYR HD2 H 7.255 0.002 3 1010 95 95 TYR HE1 H 6.773 0.002 3 1011 95 95 TYR HE2 H 6.773 0.002 3 1012 95 95 TYR C C 176.400 0.05 1 1013 95 95 TYR CA C 58.203 0.05 1 1014 95 95 TYR CB C 40.330 0.05 1 1015 95 95 TYR CD1 C 133.207 0.05 3 1016 95 95 TYR CD2 C 133.207 0.05 3 1017 95 95 TYR CE1 C 118.644 0.05 3 1018 95 95 TYR CE2 C 118.644 0.05 3 1019 95 95 TYR N N 126.333 0.01 1 1020 96 96 ASN H H 9.169 0.002 1 1021 96 96 ASN HA H 5.082 0.002 1 1022 96 96 ASN HB2 H 2.480 0.002 2 1023 96 96 ASN HB3 H 3.393 0.002 2 1024 96 96 ASN HD21 H 7.634 0.002 1 1025 96 96 ASN HD22 H 6.873 0.002 1 1026 96 96 ASN C C 173.062 0.05 1 1027 96 96 ASN CA C 52.693 0.05 1 1028 96 96 ASN CB C 38.861 0.05 1 1029 96 96 ASN CG C 177.108 0.05 1 1030 96 96 ASN N N 124.308 0.01 1 1031 96 96 ASN ND2 N 110.510 0.01 1 1032 97 97 SER H H 7.410 0.002 1 1033 97 97 SER HA H 4.882 0.002 1 1034 97 97 SER HB2 H 4.056 0.002 2 1035 97 97 SER HB3 H 3.800 0.002 2 1036 97 97 SER C C 174.441 0.05 1 1037 97 97 SER CA C 56.451 0.05 1 1038 97 97 SER CB C 65.041 0.05 1 1039 97 97 SER N N 109.603 0.01 1 1040 98 98 ARG H H 9.424 0.002 1 1041 98 98 ARG HA H 4.876 0.002 1 1042 98 98 ARG HB2 H 1.726 0.002 2 1043 98 98 ARG HB3 H 1.801 0.002 2 1044 98 98 ARG HG2 H 1.803 0.002 2 1045 98 98 ARG HG3 H 1.603 0.002 2 1046 98 98 ARG HD2 H 3.142 0.002 1 1047 98 98 ARG HD3 H 3.142 0.002 1 1048 98 98 ARG HE H 7.062 0.002 1 1049 98 98 ARG C C 176.180 0.05 1 1050 98 98 ARG CA C 57.711 0.05 1 1051 98 98 ARG CB C 30.820 0.05 1 1052 98 98 ARG CG C 28.528 0.05 1 1053 98 98 ARG CD C 43.292 0.05 1 1054 98 98 ARG N N 128.856 0.01 1 1055 98 98 ARG NE N 84.771 0.01 1 1056 99 99 THR H H 8.321 0.002 1 1057 99 99 THR HA H 3.983 0.002 1 1058 99 99 THR HB H 4.006 0.002 1 1059 99 99 THR HG2 H 1.253 0.002 1 1060 99 99 THR C C 173.934 0.05 1 1061 99 99 THR CA C 62.830 0.05 1 1062 99 99 THR CB C 69.397 0.05 1 1063 99 99 THR CG2 C 21.465 0.05 1 1064 99 99 THR N N 117.028 0.01 1 1065 100 100 ASP H H 8.480 0.002 1 1066 100 100 ASP HA H 4.660 0.002 1 1067 100 100 ASP HB2 H 2.397 0.002 2 1068 100 100 ASP HB3 H 2.297 0.002 2 1069 100 100 ASP C C 175.758 0.05 1 1070 100 100 ASP CA C 56.164 0.05 1 1071 100 100 ASP CB C 41.392 0.05 1 1072 100 100 ASP N N 126.288 0.01 1 1073 101 101 LYS H H 9.391 0.002 1 1074 101 101 LYS HA H 5.243 0.002 1 1075 101 101 LYS HB2 H 2.118 0.002 2 1076 101 101 LYS HB3 H 1.969 0.002 2 1077 101 101 LYS HG2 H 1.645 0.002 2 1078 101 101 LYS HG3 H 1.582 0.002 2 1079 101 101 LYS HD2 H 1.683 0.002 2 1080 101 101 LYS HD3 H 1.612 0.002 2 1081 101 101 LYS HE2 H 2.715 0.002 2 1082 101 101 LYS HE3 H 2.649 0.002 2 1083 101 101 LYS CA C 52.888 0.05 1 1084 101 101 LYS CB C 35.201 0.05 1 1085 101 101 LYS CG C 24.790 0.05 1 1086 101 101 LYS CD C 29.330 0.05 1 1087 101 101 LYS CE C 42.074 0.05 1 1088 101 101 LYS N N 124.544 0.01 1 1089 102 102 PRO HA H 4.581 0.002 1 1090 102 102 PRO HB2 H 2.952 0.002 2 1091 102 102 PRO HB3 H 1.579 0.002 2 1092 102 102 PRO HG2 H 2.146 0.002 1 1093 102 102 PRO HG3 H 2.146 0.002 1 1094 102 102 PRO HD2 H 4.161 0.002 2 1095 102 102 PRO HD3 H 3.784 0.002 2 1096 102 102 PRO C C 177.282 0.05 1 1097 102 102 PRO CA C 62.853 0.05 1 1098 102 102 PRO CB C 33.248 0.05 1 1099 102 102 PRO CG C 27.899 0.05 1 1100 102 102 PRO CD C 51.664 0.05 1 1101 103 103 TRP H H 8.347 0.002 1 1102 103 103 TRP HA H 5.432 0.002 1 1103 103 103 TRP HB2 H 2.505 0.002 2 1104 103 103 TRP HB3 H 3.124 0.002 2 1105 103 103 TRP HD1 H 7.540 0.002 1 1106 103 103 TRP HE1 H 9.047 0.002 1 1107 103 103 TRP HE3 H 6.935 0.002 1 1108 103 103 TRP HZ2 H 7.321 0.002 1 1109 103 103 TRP HZ3 H 6.648 0.002 1 1110 103 103 TRP HH2 H 7.000 0.002 1 1111 103 103 TRP CA C 52.771 0.05 1 1112 103 103 TRP CB C 28.232 0.05 1 1113 103 103 TRP CD1 C 124.687 0.05 1 1114 103 103 TRP CE3 C 121.176 0.05 1 1115 103 103 TRP CZ2 C 113.424 0.05 1 1116 103 103 TRP CZ3 C 121.237 0.05 1 1117 103 103 TRP CH2 C 124.274 0.05 1 1118 103 103 TRP N N 128.363 0.01 1 1119 103 103 TRP NE1 N 128.029 0.01 1 1120 104 104 PRO HA H 4.365 0.002 1 1121 104 104 PRO HB2 H 1.714 0.002 2 1122 104 104 PRO HB3 H 2.073 0.002 2 1123 104 104 PRO HD2 H 4.114 0.002 2 1124 104 104 PRO HD3 H 3.555 0.002 2 1125 104 104 PRO C C 173.074 0.05 1 1126 104 104 PRO CA C 62.944 0.05 1 1127 104 104 PRO CB C 28.976 0.05 1 1128 104 104 PRO CG C 27.371 0.05 1 1129 104 104 PRO CD C 50.327 0.05 1 1130 105 105 VAL H H 8.095 0.002 1 1131 105 105 VAL HA H 4.821 0.002 1 1132 105 105 VAL HB H 0.931 0.002 1 1133 105 105 VAL HG1 H 0.243 0.002 2 1134 105 105 VAL HG2 H -0.517 0.002 2 1135 105 105 VAL C C 173.575 0.05 1 1136 105 105 VAL CA C 60.223 0.05 1 1137 105 105 VAL CB C 35.161 0.05 1 1138 105 105 VAL CG1 C 21.426 0.05 2 1139 105 105 VAL CG2 C 21.042 0.05 2 1140 105 105 VAL N N 125.692 0.01 1 1141 106 106 ALA H H 8.375 0.002 1 1142 106 106 ALA HA H 5.150 0.002 1 1143 106 106 ALA HB H 1.253 0.002 1 1144 106 106 ALA C C 175.233 0.05 1 1145 106 106 ALA CA C 50.885 0.05 1 1146 106 106 ALA CB C 22.900 0.05 1 1147 106 106 ALA N N 125.892 0.01 1 1148 107 107 LEU H H 8.654 0.002 1 1149 107 107 LEU HA H 4.790 0.002 1 1150 107 107 LEU HB2 H 0.794 0.002 2 1151 107 107 LEU HB3 H 1.378 0.002 2 1152 107 107 LEU HG H 1.214 0.002 1 1153 107 107 LEU HD1 H -0.148 0.002 2 1154 107 107 LEU HD2 H 0.240 0.002 2 1155 107 107 LEU C C 174.639 0.05 1 1156 107 107 LEU CA C 53.115 0.05 1 1157 107 107 LEU CB C 42.530 0.05 1 1158 107 107 LEU CG C 26.539 0.05 1 1159 107 107 LEU CD1 C 21.939 0.05 2 1160 107 107 LEU CD2 C 23.799 0.05 2 1161 107 107 LEU N N 120.045 0.01 1 1162 108 108 TYR H H 8.952 0.002 1 1163 108 108 TYR HA H 4.601 0.002 1 1164 108 108 TYR HB2 H 2.992 0.002 2 1165 108 108 TYR HB3 H 2.499 0.002 2 1166 108 108 TYR HD1 H 6.830 0.002 3 1167 108 108 TYR HD2 H 6.830 0.002 3 1168 108 108 TYR HE1 H 6.606 0.002 3 1169 108 108 TYR HE2 H 6.606 0.002 3 1170 108 108 TYR C C 175.084 0.05 1 1171 108 108 TYR CA C 57.744 0.05 1 1172 108 108 TYR CB C 39.059 0.05 1 1173 108 108 TYR CD1 C 132.401 0.05 3 1174 108 108 TYR CD2 C 132.401 0.05 3 1175 108 108 TYR CE1 C 118.433 0.05 3 1176 108 108 TYR CE2 C 118.433 0.05 3 1177 108 108 TYR N N 123.228 0.01 1 1178 109 109 LEU H H 9.024 0.002 1 1179 109 109 LEU HA H 5.420 0.002 1 1180 109 109 LEU HB2 H 1.799 0.002 2 1181 109 109 LEU HB3 H 1.262 0.002 2 1182 109 109 LEU HG H 1.341 0.002 1 1183 109 109 LEU HD1 H 0.372 0.002 2 1184 109 109 LEU HD2 H 0.727 0.002 2 1185 109 109 LEU C C 175.586 0.05 1 1186 109 109 LEU CA C 52.961 0.05 1 1187 109 109 LEU CB C 44.934 0.05 1 1188 109 109 LEU CG C 26.416 0.05 1 1189 109 109 LEU CD1 C 25.703 0.05 2 1190 109 109 LEU CD2 C 23.182 0.05 2 1191 109 109 LEU N N 124.946 0.01 1 1192 110 110 THR H H 9.654 0.002 1 1193 110 110 THR HA H 5.788 0.002 1 1194 110 110 THR HB H 4.183 0.002 1 1195 110 110 THR HG2 H 1.215 0.002 1 1196 110 110 THR CA C 58.067 0.05 1 1197 110 110 THR CB C 72.374 0.05 1 1198 110 110 THR CG2 C 19.602 0.05 1 1199 110 110 THR N N 120.327 0.01 1 1200 111 111 PRO HA H 4.182 0.002 1 1201 111 111 PRO HB2 H 1.668 0.002 1 1202 111 111 PRO HB3 H 1.668 0.002 1 1203 111 111 PRO HG2 H 1.610 0.002 2 1204 111 111 PRO HG3 H 1.881 0.002 2 1205 111 111 PRO HD2 H 4.101 0.002 1 1206 111 111 PRO HD3 H 4.101 0.002 1 1207 111 111 PRO C C 177.824 0.05 1 1208 111 111 PRO CA C 62.827 0.05 1 1209 111 111 PRO CB C 32.083 0.05 1 1210 111 111 PRO CG C 28.134 0.05 1 1211 111 111 PRO CD C 52.685 0.05 1 1212 112 112 VAL H H 8.096 0.002 1 1213 112 112 VAL HA H 4.352 0.002 1 1214 112 112 VAL HB H 2.351 0.002 1 1215 112 112 VAL HG1 H 0.811 0.002 2 1216 112 112 VAL HG2 H 0.867 0.002 2 1217 112 112 VAL C C 177.046 0.05 1 1218 112 112 VAL CA C 61.376 0.05 1 1219 112 112 VAL CB C 32.133 0.05 1 1220 112 112 VAL CG1 C 18.728 0.05 2 1221 112 112 VAL CG2 C 21.567 0.05 2 1222 112 112 VAL N N 118.273 0.01 1 1223 113 113 SER H H 8.331 0.002 1 1224 113 113 SER HA H 4.158 0.002 1 1225 113 113 SER HB2 H 3.916 0.002 1 1226 113 113 SER HB3 H 3.916 0.002 1 1227 113 113 SER C C 174.541 0.05 1 1228 113 113 SER CA C 60.443 0.05 1 1229 113 113 SER CB C 63.324 0.05 1 1230 113 113 SER N N 114.823 0.01 1 1231 114 114 SER H H 7.729 0.002 1 1232 114 114 SER HA H 4.388 0.002 1 1233 114 114 SER HB2 H 4.047 0.002 2 1234 114 114 SER HB3 H 3.713 0.002 2 1235 114 114 SER C C 174.287 0.05 1 1236 114 114 SER CA C 57.759 0.05 1 1237 114 114 SER CB C 63.523 0.05 1 1238 114 114 SER N N 112.714 0.01 1 1239 115 115 ALA H H 7.744 0.002 1 1240 115 115 ALA HA H 4.246 0.002 1 1241 115 115 ALA HB H 1.328 0.002 1 1242 115 115 ALA C C 176.925 0.05 1 1243 115 115 ALA CA C 52.487 0.05 1 1244 115 115 ALA CB C 20.099 0.05 1 1245 115 115 ALA N N 125.999 0.01 1 1246 116 116 GLY H H 8.125 0.002 1 1247 116 116 GLY HA2 H 3.843 0.002 2 1248 116 116 GLY HA3 H 3.990 0.002 2 1249 116 116 GLY C C 173.654 0.05 1 1250 116 116 GLY CA C 46.179 0.05 1 1251 116 116 GLY N N 106.479 0.01 1 1252 117 117 GLY H H 8.656 0.002 1 1253 117 117 GLY HA2 H 4.205 0.002 2 1254 117 117 GLY HA3 H 3.759 0.002 2 1255 117 117 GLY C C 173.999 0.05 1 1256 117 117 GLY CA C 44.761 0.05 1 1257 117 117 GLY N N 111.525 0.01 1 1258 118 118 VAL H H 8.633 0.002 1 1259 118 118 VAL HA H 3.966 0.002 1 1260 118 118 VAL HB H 2.011 0.002 1 1261 118 118 VAL HG1 H 0.792 0.002 2 1262 118 118 VAL HG2 H 1.006 0.002 2 1263 118 118 VAL C C 175.341 0.05 1 1264 118 118 VAL CA C 64.383 0.05 1 1265 118 118 VAL CB C 30.596 0.05 1 1266 118 118 VAL CG1 C 21.619 0.05 1 1267 118 118 VAL CG2 C 21.619 0.05 1 1268 118 118 VAL N N 122.535 0.01 1 1269 119 119 ALA H H 9.101 0.002 1 1270 119 119 ALA HA H 4.454 0.002 1 1271 119 119 ALA HB H 1.387 0.002 1 1272 119 119 ALA C C 177.447 0.05 1 1273 119 119 ALA CA C 52.601 0.05 1 1274 119 119 ALA CB C 21.534 0.05 1 1275 119 119 ALA N N 134.651 0.01 1 1276 120 120 ILE H H 7.630 0.002 1 1277 120 120 ILE HA H 4.207 0.002 1 1278 120 120 ILE HB H 1.520 0.002 1 1279 120 120 ILE HG12 H 0.772 0.002 2 1280 120 120 ILE HG13 H 1.563 0.002 2 1281 120 120 ILE HG2 H 0.700 0.002 1 1282 120 120 ILE HD1 H 0.254 0.002 1 1283 120 120 ILE C C 174.141 0.05 1 1284 120 120 ILE CA C 60.887 0.05 1 1285 120 120 ILE CB C 42.664 0.05 1 1286 120 120 ILE CG1 C 28.089 0.05 1 1287 120 120 ILE CG2 C 18.076 0.05 1 1288 120 120 ILE CD1 C 14.463 0.05 1 1289 120 120 ILE N N 115.609 0.01 1 1290 121 121 LYS H H 8.427 0.002 1 1291 121 121 LYS HA H 4.635 0.002 1 1292 121 121 LYS HB2 H 1.633 0.002 2 1293 121 121 LYS HB3 H 1.802 0.002 2 1294 121 121 LYS HG2 H 1.469 0.002 2 1295 121 121 LYS HG3 H 1.532 0.002 2 1296 121 121 LYS HD2 H 1.731 0.002 1 1297 121 121 LYS HD3 H 1.731 0.002 1 1298 121 121 LYS HE2 H 3.034 0.002 1 1299 121 121 LYS HE3 H 3.034 0.002 1 1300 121 121 LYS C C 177.307 0.05 1 1301 121 121 LYS CA C 54.523 0.05 1 1302 121 121 LYS CB C 33.973 0.05 1 1303 121 121 LYS CG C 25.093 0.05 1 1304 121 121 LYS CD C 29.118 0.05 1 1305 121 121 LYS CE C 42.174 0.05 1 1306 121 121 LYS N N 125.540 0.01 1 1307 122 122 ALA H H 9.838 0.002 1 1308 122 122 ALA HA H 3.415 0.002 1 1309 122 122 ALA HB H 1.328 0.002 1 1310 122 122 ALA C C 177.921 0.05 1 1311 122 122 ALA CA C 54.256 0.05 1 1312 122 122 ALA CB C 18.660 0.05 1 1313 122 122 ALA N N 128.950 0.01 1 1314 123 123 GLY H H 9.060 0.002 1 1315 123 123 GLY HA2 H 3.914 0.002 2 1316 123 123 GLY HA3 H 4.387 0.002 2 1317 123 123 GLY C C 174.101 0.05 1 1318 123 123 GLY CA C 45.525 0.05 1 1319 123 123 GLY N N 111.821 0.01 1 1320 124 124 SER H H 8.081 0.002 1 1321 124 124 SER HA H 4.608 0.002 1 1322 124 124 SER HB2 H 4.054 0.002 1 1323 124 124 SER HB3 H 4.054 0.002 1 1324 124 124 SER C C 172.906 0.05 1 1325 124 124 SER CA C 57.981 0.05 1 1326 124 124 SER CB C 65.441 0.05 1 1327 124 124 SER N N 114.984 0.01 1 1328 125 125 LEU H H 8.254 0.002 1 1329 125 125 LEU HA H 3.548 0.002 1 1330 125 125 LEU HB2 H 1.486 0.002 2 1331 125 125 LEU HB3 H 0.915 0.002 2 1332 125 125 LEU HG H 0.728 0.002 1 1333 125 125 LEU HD1 H 0.075 0.002 2 1334 125 125 LEU HD2 H -0.019 0.002 2 1335 125 125 LEU C C 177.501 0.05 1 1336 125 125 LEU CA C 55.227 0.05 1 1337 125 125 LEU CB C 42.308 0.05 1 1338 125 125 LEU CG C 26.470 0.05 1 1339 125 125 LEU CD1 C 22.213 0.05 2 1340 125 125 LEU CD2 C 26.019 0.05 2 1341 125 125 LEU N N 123.897 0.01 1 1342 126 126 ILE H H 9.088 0.002 1 1343 126 126 ILE HA H 4.897 0.002 1 1344 126 126 ILE HB H 1.952 0.002 1 1345 126 126 ILE HG12 H 0.867 0.002 1 1346 126 126 ILE HG13 H 0.867 0.002 1 1347 126 126 ILE HG2 H 0.921 0.002 1 1348 126 126 ILE HD1 H 0.552 0.002 1 1349 126 126 ILE C C 175.600 0.05 1 1350 126 126 ILE CA C 60.914 0.05 1 1351 126 126 ILE CB C 40.044 0.05 1 1352 126 126 ILE CG1 C 25.703 0.05 1 1353 126 126 ILE CG2 C 19.109 0.05 1 1354 126 126 ILE CD1 C 13.897 0.05 1 1355 126 126 ILE N N 119.644 0.01 1 1356 127 127 ALA H H 7.720 0.002 1 1357 127 127 ALA HA H 5.620 0.002 1 1358 127 127 ALA HB H 1.353 0.002 1 1359 127 127 ALA C C 174.757 0.05 1 1360 127 127 ALA CA C 51.961 0.05 1 1361 127 127 ALA CB C 21.343 0.05 1 1362 127 127 ALA N N 120.238 0.01 1 1363 128 128 VAL H H 8.548 0.002 1 1364 128 128 VAL HA H 5.101 0.002 1 1365 128 128 VAL HB H 2.001 0.002 1 1366 128 128 VAL HG1 H 0.946 0.002 2 1367 128 128 VAL HG2 H 0.853 0.002 2 1368 128 128 VAL C C 176.093 0.05 1 1369 128 128 VAL CA C 62.383 0.05 1 1370 128 128 VAL CB C 35.394 0.05 1 1371 128 128 VAL CG1 C 22.160 0.05 2 1372 128 128 VAL CG2 C 20.988 0.05 2 1373 128 128 VAL N N 119.068 0.01 1 1374 129 129 LEU H H 9.413 0.002 1 1375 129 129 LEU HA H 5.475 0.002 1 1376 129 129 LEU HB2 H 2.297 0.002 2 1377 129 129 LEU HB3 H 1.891 0.002 2 1378 129 129 LEU HG H 1.878 0.002 1 1379 129 129 LEU HD1 H 0.893 0.002 2 1380 129 129 LEU HD2 H 1.034 0.002 2 1381 129 129 LEU C C 174.477 0.05 1 1382 129 129 LEU CA C 53.365 0.05 1 1383 129 129 LEU CB C 44.754 0.05 1 1384 129 129 LEU CG C 28.063 0.05 1 1385 129 129 LEU CD1 C 26.984 0.05 2 1386 129 129 LEU CD2 C 24.658 0.05 2 1387 129 129 LEU N N 128.585 0.01 1 1388 130 130 ILE H H 9.091 0.002 1 1389 130 130 ILE HA H 4.691 0.002 1 1390 130 130 ILE HB H 1.994 0.002 1 1391 130 130 ILE HG12 H 1.617 0.002 2 1392 130 130 ILE HG13 H 1.097 0.002 2 1393 130 130 ILE HG2 H 0.820 0.002 1 1394 130 130 ILE HD1 H 0.803 0.002 1 1395 130 130 ILE C C 174.014 0.05 1 1396 130 130 ILE CA C 61.470 0.05 1 1397 130 130 ILE CB C 38.823 0.05 1 1398 130 130 ILE CG1 C 27.650 0.05 1 1399 130 130 ILE CG2 C 17.329 0.05 1 1400 130 130 ILE CD1 C 12.968 0.05 1 1401 130 130 ILE N N 121.746 0.01 1 1402 131 131 LEU H H 9.363 0.002 1 1403 131 131 LEU HA H 5.234 0.002 1 1404 131 131 LEU HB2 H 2.199 0.002 2 1405 131 131 LEU HB3 H 0.918 0.002 2 1406 131 131 LEU HG H 1.204 0.002 1 1407 131 131 LEU HD1 H 0.533 0.002 2 1408 131 131 LEU HD2 H -0.370 0.002 2 1409 131 131 LEU C C 174.681 0.05 1 1410 131 131 LEU CA C 54.465 0.05 1 1411 131 131 LEU CB C 43.914 0.05 1 1412 131 131 LEU CG C 27.319 0.05 1 1413 131 131 LEU CD1 C 24.332 0.05 2 1414 131 131 LEU CD2 C 26.096 0.05 2 1415 131 131 LEU N N 134.660 0.01 1 1416 132 132 ARG H H 9.053 0.002 1 1417 132 132 ARG HA H 5.404 0.002 1 1418 132 132 ARG HB2 H 1.482 0.002 2 1419 132 132 ARG HB3 H 2.142 0.002 2 1420 132 132 ARG HG2 H 1.311 0.002 1 1421 132 132 ARG HG3 H 1.311 0.002 1 1422 132 132 ARG HD2 H 2.808 0.002 2 1423 132 132 ARG HD3 H 3.180 0.002 2 1424 132 132 ARG HE H 8.577 0.002 1 1425 132 132 ARG C C 173.870 0.05 1 1426 132 132 ARG CA C 54.695 0.05 1 1427 132 132 ARG CB C 32.449 0.05 1 1428 132 132 ARG CG C 26.652 0.05 1 1429 132 132 ARG CD C 44.606 0.05 1 1430 132 132 ARG N N 130.027 0.01 1 1431 132 132 ARG NE N 86.436 0.01 1 1432 133 133 GLN H H 9.483 0.002 1 1433 133 133 GLN HA H 5.400 0.002 1 1434 133 133 GLN HB2 H 2.175 0.002 1 1435 133 133 GLN HB3 H 2.175 0.002 1 1436 133 133 GLN HE21 H 7.021 0.002 1 1437 133 133 GLN HE22 H 6.077 0.002 1 1438 133 133 GLN C C 173.485 0.05 1 1439 133 133 GLN CA C 54.504 0.05 1 1440 133 133 GLN CB C 29.737 0.05 1 1441 133 133 GLN CD C 178.345 0.05 1 1442 133 133 GLN N N 132.787 0.01 1 1443 133 133 GLN NE2 N 110.218 0.01 1 1444 134 134 THR H H 8.878 0.002 1 1445 134 134 THR HA H 4.918 0.002 1 1446 134 134 THR HB H 4.667 0.002 1 1447 134 134 THR C C 174.933 0.05 1 1448 134 134 THR CA C 59.946 0.05 1 1449 134 134 THR CB C 72.332 0.05 1 1450 134 134 THR N N 117.823 0.01 1 1451 135 135 ASN H H 9.796 0.002 1 1452 135 135 ASN HA H 5.346 0.002 1 1453 135 135 ASN HB2 H 3.242 0.002 2 1454 135 135 ASN HB3 H 3.006 0.002 2 1455 135 135 ASN HD21 H 7.777 0.002 1 1456 135 135 ASN HD22 H 7.651 0.002 1 1457 135 135 ASN C C 175.412 0.05 1 1458 135 135 ASN CA C 54.310 0.05 1 1459 135 135 ASN CB C 41.952 0.05 1 1460 135 135 ASN CG C 177.839 0.05 1 1461 135 135 ASN N N 117.770 0.01 1 1462 135 135 ASN ND2 N 116.811 0.01 1 1463 136 136 ASN H H 8.343 0.002 1 1464 136 136 ASN HA H 5.043 0.002 1 1465 136 136 ASN HB2 H 2.860 0.002 2 1466 136 136 ASN HB3 H 3.494 0.002 2 1467 136 136 ASN HD21 H 7.176 0.002 1 1468 136 136 ASN HD22 H 7.783 0.002 1 1469 136 136 ASN C C 175.329 0.05 1 1470 136 136 ASN CA C 52.471 0.05 1 1471 136 136 ASN CB C 38.519 0.05 1 1472 136 136 ASN CG C 178.603 0.05 1 1473 136 136 ASN N N 115.954 0.01 1 1474 136 136 ASN ND2 N 112.342 0.01 1 1475 137 137 TYR H H 9.228 0.002 1 1476 137 137 TYR HA H 4.817 0.002 1 1477 137 137 TYR HD1 H 7.048 0.002 3 1478 137 137 TYR HD2 H 7.048 0.002 3 1479 137 137 TYR HE1 H 6.813 0.002 3 1480 137 137 TYR HE2 H 6.813 0.002 3 1481 137 137 TYR C C 174.389 0.05 1 1482 137 137 TYR CA C 58.885 0.05 1 1483 137 137 TYR CB C 44.040 0.05 1 1484 137 137 TYR CD1 C 133.173 0.05 3 1485 137 137 TYR CD2 C 133.173 0.05 3 1486 137 137 TYR CE1 C 118.142 0.05 3 1487 137 137 TYR CE2 C 118.142 0.05 3 1488 137 137 TYR N N 123.044 0.01 1 1489 138 138 ASN H H 9.423 0.002 1 1490 138 138 ASN HA H 4.752 0.002 1 1491 138 138 ASN HB2 H 2.559 0.002 2 1492 138 138 ASN HB3 H 3.280 0.002 2 1493 138 138 ASN HD21 H 7.709 0.002 1 1494 138 138 ASN HD22 H 6.979 0.002 1 1495 138 138 ASN C C 175.758 0.05 1 1496 138 138 ASN CA C 51.933 0.05 1 1497 138 138 ASN CB C 39.123 0.05 1 1498 138 138 ASN CG C 177.109 0.05 1 1499 138 138 ASN N N 121.276 0.01 1 1500 138 138 ASN ND2 N 111.411 0.01 1 1501 139 139 SER H H 7.863 0.002 1 1502 139 139 SER HA H 4.543 0.002 1 1503 139 139 SER HB2 H 3.846 0.002 2 1504 139 139 SER HB3 H 4.001 0.002 2 1505 139 139 SER C C 174.443 0.05 1 1506 139 139 SER CA C 57.775 0.05 1 1507 139 139 SER CB C 63.545 0.05 1 1508 139 139 SER N N 111.667 0.01 1 1509 140 140 ASP H H 7.753 0.002 1 1510 140 140 ASP HA H 3.617 0.002 1 1511 140 140 ASP HB2 H 1.999 0.002 2 1512 140 140 ASP HB3 H 2.338 0.002 2 1513 140 140 ASP C C 175.416 0.05 1 1514 140 140 ASP CA C 55.810 0.05 1 1515 140 140 ASP CB C 40.950 0.05 1 1516 140 140 ASP N N 124.146 0.01 1 1517 141 141 ASP H H 6.690 0.002 1 1518 141 141 ASP HA H 4.811 0.002 1 1519 141 141 ASP HB2 H 2.626 0.002 2 1520 141 141 ASP HB3 H 2.291 0.002 2 1521 141 141 ASP C C 175.148 0.05 1 1522 141 141 ASP CA C 53.247 0.05 1 1523 141 141 ASP CB C 40.118 0.05 1 1524 141 141 ASP N N 121.767 0.01 1 1525 142 142 PHE H H 8.995 0.002 1 1526 142 142 PHE HA H 5.423 0.002 1 1527 142 142 PHE HB2 H 2.746 0.002 2 1528 142 142 PHE HB3 H 3.040 0.002 2 1529 142 142 PHE HD1 H 7.571 0.002 3 1530 142 142 PHE HD2 H 7.571 0.002 3 1531 142 142 PHE HE1 H 7.362 0.002 3 1532 142 142 PHE HE2 H 7.362 0.002 3 1533 142 142 PHE HZ H 7.236 0.002 1 1534 142 142 PHE C C 175.124 0.05 1 1535 142 142 PHE CA C 54.749 0.05 1 1536 142 142 PHE CB C 43.252 0.05 1 1537 142 142 PHE CD1 C 132.238 0.05 3 1538 142 142 PHE CD2 C 132.238 0.05 3 1539 142 142 PHE CE1 C 131.011 0.05 3 1540 142 142 PHE CE2 C 131.011 0.05 3 1541 142 142 PHE CZ C 129.741 0.05 1 1542 142 142 PHE N N 123.256 0.01 1 1543 143 143 GLN H H 8.839 0.002 1 1544 143 143 GLN HA H 5.287 0.002 1 1545 143 143 GLN HB2 H 1.963 0.002 2 1546 143 143 GLN HB3 H 1.602 0.002 2 1547 143 143 GLN HG2 H 2.520 0.002 2 1548 143 143 GLN HG3 H 2.079 0.002 2 1549 143 143 GLN HE21 H 7.774 0.002 1 1550 143 143 GLN HE22 H 6.619 0.002 1 1551 143 143 GLN C C 174.858 0.05 1 1552 143 143 GLN CA C 54.824 0.05 1 1553 143 143 GLN CB C 31.314 0.05 1 1554 143 143 GLN CG C 34.358 0.05 1 1555 143 143 GLN CD C 180.259 0.05 1 1556 143 143 GLN N N 118.106 0.01 1 1557 143 143 GLN NE2 N 112.012 0.01 1 1558 144 144 PHE H H 9.942 0.002 1 1559 144 144 PHE HA H 4.403 0.002 1 1560 144 144 PHE HB2 H 2.106 0.002 2 1561 144 144 PHE HB3 H 3.454 0.002 2 1562 144 144 PHE HD1 H 6.981 0.002 3 1563 144 144 PHE HD2 H 6.981 0.002 3 1564 144 144 PHE HE1 H 7.287 0.002 3 1565 144 144 PHE HE2 H 7.287 0.002 3 1566 144 144 PHE C C 172.430 0.05 1 1567 144 144 PHE CA C 56.450 0.05 1 1568 144 144 PHE CB C 39.782 0.05 1 1569 144 144 PHE CD1 C 131.603 0.05 3 1570 144 144 PHE CD2 C 131.603 0.05 3 1571 144 144 PHE CE1 C 131.509 0.05 3 1572 144 144 PHE CE2 C 131.509 0.05 3 1573 144 144 PHE N N 127.326 0.01 1 1574 145 145 VAL H H 8.788 0.002 1 1575 145 145 VAL HA H 3.929 0.002 1 1576 145 145 VAL HB H 1.864 0.002 1 1577 145 145 VAL HG1 H 0.741 0.002 1 1578 145 145 VAL HG2 H 0.741 0.002 1 1579 145 145 VAL C C 173.220 0.05 1 1580 145 145 VAL CA C 63.038 0.05 1 1581 145 145 VAL CB C 32.224 0.05 1 1582 145 145 VAL CG1 C 21.043 0.05 1 1583 145 145 VAL CG2 C 21.043 0.05 1 1584 145 145 VAL N N 125.243 0.01 1 1585 146 146 TRP H H 8.783 0.002 1 1586 146 146 TRP HA H 5.217 0.002 1 1587 146 146 TRP HB2 H 3.463 0.002 2 1588 146 146 TRP HB3 H 2.958 0.002 2 1589 146 146 TRP HD1 H 7.010 0.002 1 1590 146 146 TRP HE1 H 7.086 0.002 1 1591 146 146 TRP HE3 H 7.252 0.002 1 1592 146 146 TRP HZ2 H 6.831 0.002 1 1593 146 146 TRP HZ3 H 6.637 0.002 1 1594 146 146 TRP HH2 H 6.558 0.002 1 1595 146 146 TRP C C 174.685 0.05 1 1596 146 146 TRP CA C 54.076 0.05 1 1597 146 146 TRP CB C 30.118 0.05 1 1598 146 146 TRP CD1 C 129.345 0.05 1 1599 146 146 TRP CE3 C 120.645 0.05 1 1600 146 146 TRP CZ2 C 113.464 0.05 1 1601 146 146 TRP CZ3 C 122.115 0.05 1 1602 146 146 TRP CH2 C 123.267 0.05 1 1603 146 146 TRP N N 126.720 0.01 1 1604 146 146 TRP NE1 N 122.610 0.01 1 1605 147 147 ASN H H 9.019 0.002 1 1606 147 147 ASN HA H 5.013 0.002 1 1607 147 147 ASN HB2 H 3.546 0.002 2 1608 147 147 ASN HB3 H 2.259 0.002 2 1609 147 147 ASN HD21 H 6.312 0.002 1 1610 147 147 ASN HD22 H 6.679 0.002 1 1611 147 147 ASN C C 172.974 0.05 1 1612 147 147 ASN CA C 52.991 0.05 1 1613 147 147 ASN CB C 40.039 0.05 1 1614 147 147 ASN CG C 175.232 0.05 1 1615 147 147 ASN N N 124.967 0.01 1 1616 147 147 ASN ND2 N 110.623 0.01 1 1617 148 148 ILE H H 9.237 0.002 1 1618 148 148 ILE HA H 4.761 0.002 1 1619 148 148 ILE HB H 2.154 0.002 1 1620 148 148 ILE HG12 H 1.110 0.002 2 1621 148 148 ILE HG13 H 1.682 0.002 2 1622 148 148 ILE HG2 H 0.712 0.002 1 1623 148 148 ILE HD1 H 0.719 0.002 1 1624 148 148 ILE C C 173.725 0.05 1 1625 148 148 ILE CA C 58.922 0.05 1 1626 148 148 ILE CB C 35.807 0.05 1 1627 148 148 ILE CG1 C 27.102 0.05 1 1628 148 148 ILE CG2 C 18.599 0.05 1 1629 148 148 ILE CD1 C 11.070 0.05 1 1630 148 148 ILE N N 124.552 0.01 1 1631 149 149 TYR H H 9.327 0.002 1 1632 149 149 TYR HA H 5.083 0.002 1 1633 149 149 TYR HB2 H 2.246 0.002 2 1634 149 149 TYR HB3 H 1.875 0.002 2 1635 149 149 TYR HD1 H 6.647 0.002 3 1636 149 149 TYR HD2 H 6.647 0.002 3 1637 149 149 TYR HE1 H 6.565 0.002 3 1638 149 149 TYR HE2 H 6.565 0.002 3 1639 149 149 TYR C C 175.446 0.05 1 1640 149 149 TYR CA C 56.326 0.05 1 1641 149 149 TYR CB C 42.430 0.05 1 1642 149 149 TYR CD1 C 133.303 0.05 3 1643 149 149 TYR CD2 C 133.303 0.05 3 1644 149 149 TYR CE1 C 117.715 0.05 3 1645 149 149 TYR CE2 C 117.715 0.05 3 1646 149 149 TYR N N 127.261 0.01 1 1647 150 150 ALA H H 8.580 0.002 1 1648 150 150 ALA HA H 4.412 0.002 1 1649 150 150 ALA HB H 1.460 0.002 1 1650 150 150 ALA C C 179.270 0.05 1 1651 150 150 ALA CA C 51.517 0.05 1 1652 150 150 ALA CB C 21.150 0.05 1 1653 150 150 ALA N N 122.292 0.01 1 1654 151 151 ASN H H 9.137 0.002 1 1655 151 151 ASN HA H 5.157 0.002 1 1656 151 151 ASN HB2 H 2.897 0.002 2 1657 151 151 ASN HB3 H 2.490 0.002 2 1658 151 151 ASN HD21 H 6.569 0.002 1 1659 151 151 ASN HD22 H 7.401 0.002 1 1660 151 151 ASN C C 174.788 0.05 1 1661 151 151 ASN CA C 53.183 0.05 1 1662 151 151 ASN CB C 39.616 0.05 1 1663 151 151 ASN CG C 175.480 0.05 1 1664 151 151 ASN N N 120.099 0.01 1 1665 151 151 ASN ND2 N 109.484 0.01 1 1666 152 152 ASN H H 7.390 0.002 1 1667 152 152 ASN HA H 4.899 0.002 1 1668 152 152 ASN HB2 H 2.904 0.002 2 1669 152 152 ASN HB3 H 2.715 0.002 2 1670 152 152 ASN HD21 H 7.172 0.002 1 1671 152 152 ASN HD22 H 7.252 0.002 1 1672 152 152 ASN C C 171.059 0.05 1 1673 152 152 ASN CA C 52.237 0.05 1 1674 152 152 ASN CB C 41.956 0.05 1 1675 152 152 ASN CG C 176.395 0.05 1 1676 152 152 ASN N N 110.832 0.01 1 1677 152 152 ASN ND2 N 115.002 0.01 1 1678 153 153 ASP H H 8.483 0.002 1 1679 153 153 ASP HA H 5.161 0.002 1 1680 153 153 ASP HB2 H 2.555 0.002 2 1681 153 153 ASP HB3 H 2.651 0.002 2 1682 153 153 ASP C C 177.820 0.05 1 1683 153 153 ASP CA C 53.880 0.05 1 1684 153 153 ASP CB C 42.187 0.05 1 1685 153 153 ASP N N 117.141 0.01 1 1686 154 154 VAL H H 8.841 0.002 1 1687 154 154 VAL HA H 4.497 0.002 1 1688 154 154 VAL HB H 1.806 0.002 1 1689 154 154 VAL HG1 H 0.946 0.002 2 1690 154 154 VAL HG2 H 0.872 0.002 2 1691 154 154 VAL C C 175.289 0.05 1 1692 154 154 VAL CA C 61.802 0.05 1 1693 154 154 VAL CB C 35.274 0.05 1 1694 154 154 VAL CG1 C 20.779 0.05 2 1695 154 154 VAL CG2 C 21.804 0.05 2 1696 154 154 VAL N N 121.142 0.01 1 1697 155 155 VAL H H 8.710 0.002 1 1698 155 155 VAL HA H 4.679 0.002 1 1699 155 155 VAL HB H 2.053 0.002 1 1700 155 155 VAL HG1 H 0.797 0.002 2 1701 155 155 VAL HG2 H 0.977 0.002 2 1702 155 155 VAL C C 174.427 0.05 1 1703 155 155 VAL CA C 60.737 0.05 1 1704 155 155 VAL CB C 34.772 0.05 1 1705 155 155 VAL CG1 C 20.810 0.05 2 1706 155 155 VAL CG2 C 22.291 0.05 2 1707 155 155 VAL N N 128.342 0.01 1 1708 156 156 VAL H H 8.513 0.002 1 1709 156 156 VAL HA H 5.372 0.002 1 1710 156 156 VAL HB H 1.786 0.002 1 1711 156 156 VAL HG1 H 0.935 0.002 2 1712 156 156 VAL HG2 H 0.846 0.002 2 1713 156 156 VAL CA C 57.735 0.05 1 1714 156 156 VAL CB C 33.620 0.05 1 1715 156 156 VAL CG1 C 19.870 0.05 1 1716 156 156 VAL CG2 C 19.870 0.05 1 1717 156 156 VAL N N 126.974 0.01 1 1718 157 157 PRO HA H 4.426 0.002 1 1719 157 157 PRO HB2 H 2.314 0.002 2 1720 157 157 PRO HB3 H 1.939 0.002 2 1721 157 157 PRO HG2 H 1.764 0.002 2 1722 157 157 PRO HG3 H 1.997 0.002 2 1723 157 157 PRO HD2 H 3.934 0.002 2 1724 157 157 PRO HD3 H 3.678 0.002 2 1725 157 157 PRO C C 176.017 0.05 1 1726 157 157 PRO CA C 63.407 0.05 1 1727 157 157 PRO CB C 32.539 0.05 1 1728 157 157 PRO CG C 27.698 0.05 1 1729 157 157 PRO CD C 52.059 0.05 1 1730 158 158 THR H H 7.728 0.002 1 1731 158 158 THR HA H 4.197 0.002 1 1732 158 158 THR HB H 4.261 0.002 1 1733 158 158 THR HG2 H 1.196 0.002 1 1734 158 158 THR CA C 62.908 0.05 1 1735 158 158 THR CB C 70.747 0.05 1 1736 158 158 THR CG2 C 22.000 0.05 1 1737 158 158 THR N N 118.853 0.01 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units ms _Mol_system_component_name FIMH _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 ALA N 735.07333 7.54598 2 3 CYS N 783.16871 5.40045 3 4 LYS N 765.66304 5.61766 4 5 THR N 801.69615 9.94156 5 6 ALA N 828.37027 9.86659 6 7 ASN N 810.76020 8.70658 7 8 GLY N 769.35864 6.43467 8 10 ALA N 823.34288 5.73782 9 11 ILE N 822.50657 6.75463 10 13 ILE N 881.41760 13.36688 11 14 GLY N 730.86488 8.89476 12 15 GLY N 744.34904 5.87995 13 16 GLY N 799.76212 11.30110 14 17 SER N 898.60354 14.85248 15 18 ALA N 777.76761 12.36767 16 19 ASN N 865.66296 7.64659 17 20 VAL N 841.13441 6.74706 18 21 TYR N 960.50221 9.42871 19 22 VAL N 815.99664 7.31000 20 23 ASN N 994.32865 13.12149 21 24 LEU N 898.00842 9.14585 22 25 ALA N 868.06930 6.12539 23 27 VAL N 837.39903 10.28009 24 28 VAL N 766.36732 21.40055 25 29 ASN N 871.12156 19.90742 26 30 VAL N 1066.45653 24.88187 27 31 GLY N 798.64608 5.68405 28 32 GLN N 847.27213 7.37458 29 33 ASN N 860.29991 7.99196 30 34 LEU N 796.84571 6.43937 31 35 VAL N 816.18892 29.86620 32 36 VAL N 824.69181 7.60658 33 37 ASP N 879.84923 21.36323 34 39 SER N 857.71024 13.46025 35 40 THR N 880.26534 7.49042 36 42 ILE N 846.43607 5.69983 37 43 PHE N 694.80449 14.49964 38 44 CYS N 820.72941 14.33477 39 45 HIS N 769.22319 6.04776 40 48 TYR N 896.76006 14.83406 41 50 GLU N 779.30140 6.14786 42 51 THR N 855.05788 9.96802 43 52 ILE N 807.83808 4.79793 44 53 THR N 837.85823 24.04655 45 54 ASP N 795.87699 10.21127 46 55 TYR N 803.84533 13.89517 47 56 VAL N 813.73668 6.90128 48 57 THR N 752.15476 11.04304 49 58 LEU N 783.85972 8.25073 50 59 GLN N 769.42128 9.51809 51 60 ARG N 806.64979 6.61470 52 61 GLY N 810.93846 11.81612 53 62 SER N 820.77254 13.83487 54 64 TYR N 772.88169 7.11867 55 65 GLY N 809.22285 15.12403 56 66 GLY N 771.16294 11.56883 57 67 VAL N 817.35992 8.79335 58 68 LEU N 798.13050 7.55006 59 69 SER N 799.00311 8.37536 60 70 ASN N 899.43851 8.50090 61 71 PHE N 807.58107 3.43287 62 72 SER N 835.53636 9.65365 63 73 GLY N 848.42614 7.15805 64 74 THR N 813.37199 7.79653 65 75 VAL N 760.56683 6.54988 66 76 LYS N 764.45186 5.67668 67 77 TYR N 801.24703 12.13345 68 78 SER N 748.58196 9.07968 69 79 GLY N 783.73270 10.94329 70 80 SER N 884.35900 4.99761 71 81 SER N 804.80746 12.46204 72 82 TYR N 807.46212 28.39557 73 84 PHE N 1007.63670 13.02588 74 86 THR N 785.12232 8.36281 75 87 THR N 736.68522 22.73019 76 88 SER N 873.22200 6.16429 77 89 GLU N 894.98884 13.29539 78 92 ARG N 871.23792 13.56174 79 93 VAL N 783.03635 33.79363 80 95 TYR N 815.03055 23.11342 81 97 SER N 893.56997 13.59624 82 99 THR N 848.31563 17.02299 83 100 ASP N 859.47777 15.08806 84 101 LYS N 833.34574 16.30878 85 103 TRP N 796.87129 13.23081 86 105 VAL N 812.94631 6.56752 87 106 ALA N 775.41322 11.17015 88 107 LEU N 794.57570 8.71244 89 108 TYR N 825.44371 7.59706 90 110 THR N 827.40448 5.09876 91 112 VAL N 787.31129 29.02103 92 113 SER N 789.63870 16.65894 93 114 SER N 855.97341 9.79552 94 115 ALA N 740.92754 9.62867 95 116 GLY N 786.55972 3.60403 96 117 GLY N 804.60558 3.98625 97 118 VAL N 908.14653 24.26314 98 119 ALA N 796.18328 15.22804 99 120 ILE N 896.81080 9.23015 100 121 LYS N 769.92631 11.97918 101 122 ALA N 982.58271 8.24525 102 123 GLY N 788.65722 6.78330 103 124 SER N 799.48395 5.38183 104 125 LEU N 804.30860 6.33469 105 126 ILE N 842.81305 28.45149 106 127 ALA N 766.04992 7.49460 107 128 VAL N 901.02965 10.22548 108 130 ILE N 892.36376 16.35425 109 131 LEU N 736.88543 12.82759 110 132 ARG N 738.11420 13.05017 111 133 GLN N 747.43433 9.62807 112 134 THR N 801.48663 13.32159 113 135 ASN N 769.38407 14.84701 114 137 TYR N 868.18564 42.70308 115 138 ASN N 923.48692 14.73318 116 139 SER N 929.90242 14.55789 117 140 ASP N 881.25927 6.36725 118 141 ASP N 853.99172 10.63725 119 143 GLN N 884.25822 8.27425 120 144 PHE N 779.05530 13.60646 121 145 VAL N 834.25140 18.56280 122 146 TRP N 785.21655 15.34468 123 148 ILE N 799.98854 35.15693 124 149 TYR N 867.20651 9.90774 125 150 ALA N 784.34313 14.77886 126 151 ASN N 806.92903 5.18368 127 152 ASN N 874.31184 14.08448 128 153 ASP N 848.09058 4.83661 129 154 VAL N 814.78749 5.48989 130 155 VAL N 809.99225 8.93866 131 156 VAL N 700.92756 10.20741 132 158 THR N 958.39792 7.44332 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Nz _T2_value_units ms _Mol_system_component_name FIMH _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 2 ALA N 61.79248 0.42571 . . 2 3 CYS N 73.17398 4.48807 . . 3 4 LYS N 63.82236 0.55342 . . 4 5 THR N 66.36943 0.63333 . . 5 6 ALA N 68.12051 0.76599 . . 6 7 ASN N 77.59224 0.92263 . . 7 8 GLY N 72.37513 0.60703 . . 8 10 ALA N 78.49412 0.96940 . . 9 11 ILE N 69.43319 0.51649 . . 10 13 ILE N 70.03156 1.20591 . . 11 14 GLY N 60.64597 0.73361 . . 12 15 GLY N 58.19070 0.82490 . . 13 16 GLY N 65.62188 1.79793 . . 14 17 SER N 68.82759 0.85653 . . 15 18 ALA N 62.81020 0.71954 . . 16 19 ASN N 67.19622 0.86132 . . 17 20 VAL N 68.29737 0.78909 . . 18 21 TYR N 68.31488 1.03735 . . 19 22 VAL N 66.23995 0.56011 . . 20 23 ASN N 59.94765 0.48720 . . 21 24 LEU N 67.57712 0.87812 . . 22 25 ALA N 62.69459 0.59004 . . 23 27 VAL N 60.01293 0.19451 . . 24 28 VAL N 62.71895 1.15275 . . 25 29 ASN N 67.15842 0.82147 . . 26 30 VAL N 60.72239 0.70598 . . 27 31 GLY N 72.23221 0.42377 . . 28 32 GLN N 62.76103 0.70865 . . 29 33 ASN N 75.88682 0.71243 . . 30 34 LEU N 70.80340 1.30949 . . 31 35 VAL N 61.50361 1.48963 . . 32 36 VAL N 63.85886 1.21407 . . 33 37 ASP N 66.99715 1.14102 . . 34 39 SER N 56.71179 0.66880 . . 35 40 THR N 57.01341 0.48753 . . 36 42 ILE N 65.69618 0.84814 . . 37 43 PHE N 63.93621 0.83960 . . 38 44 CYS N 62.24273 1.12790 . . 39 45 HIS N 60.76321 3.18370 . . 40 48 TYR N 52.88278 0.67174 . . 41 50 GLU N 64.74522 0.59052 . . 42 51 THR N 62.28939 1.74497 . . 43 52 ILE N 67.53926 0.64347 . . 44 53 THR N 63.80890 1.22592 . . 45 54 ASP N 54.92171 0.81553 . . 46 55 TYR N 63.50127 0.76096 . . 47 56 VAL N 64.45604 0.85961 . . 48 57 THR N 61.57868 0.98235 . . 49 58 LEU N 60.76115 0.77798 . . 50 59 GLN N 63.83530 1.70722 . . 51 60 ARG N 43.65081 2.79516 . . 52 61 GLY N 62.78002 1.39506 . . 53 62 SER N 60.13761 0.85361 . . 54 63 ALA N 65.54676 1.22783 . . 55 64 TYR N 68.20503 0.43969 . . 56 65 GLY N 64.61551 1.43452 . . 57 66 GLY N 59.32069 0.60865 . . 58 67 VAL N 58.87741 0.54280 . . 59 68 LEU N 61.82983 0.65054 . . 60 69 SER N 55.77652 0.65107 . . 61 70 ASN N 64.23943 0.57852 . . 62 71 PHE N 62.31154 0.94315 . . 63 72 SER N 68.84300 1.09087 . . 64 73 GLY N 72.30508 0.58223 . . 65 74 THR N 68.01893 0.69141 . . 66 75 VAL N 61.82157 0.28567 . . 67 76 LYS N 66.29612 0.78578 . . 68 77 TYR N 65.56563 0.79179 . . 69 78 SER N 63.86718 0.92778 . . 70 79 GLY N 64.12678 0.95739 . . 71 80 SER N 67.13910 0.38478 . . 72 81 SER N 68.46312 0.37580 . . 73 82 TYR N 70.29738 1.26568 . . 74 84 PHE N 61.25198 0.62802 . . 75 86 THR N 62.64877 1.13895 . . 76 87 THR N 68.67090 0.85182 . . 77 88 SER N 72.30559 1.81898 . . 78 89 GLU N 69.91436 0.48392 . . 79 92 ARG N 66.57908 0.58579 . . 80 93 VAL N 65.66549 0.62042 . . 81 95 TYR N 61.86184 1.22397 . . 82 97 SER N 50.14029 2.99462 . . 83 99 THR N 61.29598 0.40411 . . 84 100 ASP N 69.02057 1.77451 . . 85 101 LYS N 69.23604 1.38328 . . 86 103 TRP N 63.95266 0.86176 . . 87 105 VAL N 67.76111 0.99186 . . 88 106 ALA N 65.34319 0.52625 . . 89 107 LEU N 65.52096 1.05977 . . 90 108 TYR N 65.69263 0.44106 . . 91 110 THR N 65.40303 0.31149 . . 92 112 VAL N 61.77738 1.30637 . . 93 113 SER N 67.95800 1.46141 . . 94 114 SER N 65.43403 1.31207 . . 95 115 ALA N 74.34966 0.61705 . . 96 116 GLY N 88.50290 1.27626 . . 97 117 GLY N 80.76451 0.50889 . . 98 118 VAL N 70.79626 0.96275 . . 99 119 ALA N 66.35279 0.96814 . . 100 120 ILE N 68.60128 3.49289 . . 101 121 LYS N 65.32704 0.81031 . . 102 122 ALA N 55.36185 0.29519 . . 103 123 GLY N 66.02254 0.79558 . . 104 124 SER N 59.72650 0.94027 . . 105 125 LEU N 65.73392 0.41771 . . 106 126 ILE N 52.93666 1.27413 . . 107 127 ALA N 60.18501 1.85966 . . 108 128 VAL N 63.63615 1.50164 . . 109 130 ILE N 61.25161 1.02971 . . 110 131 LEU N 58.97467 1.05355 . . 111 132 ARG N 59.08751 1.29672 . . 112 133 GLN N 62.09769 0.89583 . . 113 134 THR N 59.68132 0.67068 . . 114 135 ASN N 55.96470 0.89403 . . 115 137 TYR N 48.17022 2.32715 . . 116 138 ASN N 40.82280 0.32492 . . 117 139 SER N 63.92949 1.28727 . . 118 140 ASP N 51.75595 0.67242 . . 119 141 ASP N 65.58409 0.98805 . . 120 143 GLN N 67.61641 0.53480 . . 121 144 PHE N 67.57883 0.91726 . . 122 145 VAL N 66.42795 1.04581 . . 123 146 TRP N 70.82160 1.24680 . . 124 148 ILE N 65.63356 0.89164 . . 125 149 TYR N 60.66673 1.10812 . . 126 150 ALA N 65.21819 0.83781 . . 127 151 ASN N 65.76013 1.28642 . . 128 152 ASN N 69.12408 1.77554 . . 129 153 ASP N 65.83846 0.55690 . . 130 154 VAL N 66.41061 0.44745 . . 131 155 VAL N 68.76485 0.80628 . . 132 156 VAL N 65.81021 1.76989 . . 133 158 THR N 92.70914 1.37299 . . stop_ save_