data_17311 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; L.casei DHFR-NADPH complex ; _BMRB_accession_number 17311 _BMRB_flat_file_name bmr17311.str _Entry_type new _Submission_date 2010-11-22 _Accession_date 2010-11-22 _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 Polshakov Vladimir I. . 2 Birdsall Berry . . 3 Feeney James . . 4 Kovalevskaya Nadezhda V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 933 "13C chemical shifts" 592 "15N chemical shifts" 173 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-13 update BMRB 'update entry citation' 2011-03-30 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 5396 'Chemical shifts of lcDHFR-TMP-NADPH complex' 17125 'Chemical shifts of apo-lcDHFR' 17310 'Chemical shifts of lcDHFR-TRR complex' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Structures of Apo L. casei Dihydrofolate Reductase and Its Complexes with Trimethoprim and NADPH: Contributions to Positive Cooperative Binding from Ligand-Induced Refolding, Conformational Changes, and Interligand Hydrophobic Interactions.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21410224 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Feeney James . . 2 Birdsall Berry . . 3 Kovalevskaya Nadezhda V. . 4 Smurnyy Yegor D. . 5 'Navarro Peran' Emna M. . 6 Polshakov Vladimir I. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 50 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3609 _Page_last 3620 _Year 2011 _Details . loop_ _Keyword DHFR trimethoprim 'cooperative binding' 'protein-ligand interactions' 'protein structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DHFR.NADPH _Enzyme_commission_number 1.5.1.3 loop_ _Mol_system_component_name _Mol_label DHFR $DHFR NADPH $NDP 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_DHFR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DHFR _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 162 _Mol_residue_sequence ; TAFLWAQDRDGLIGKDGHLP WHLPDDLHYFRAQTVGKIMV VGRRTYESFPKRPLPERTNV VLTHQEDYQAQGAVVVHDVA AVFAYAKQHPDQELVIAGGA QIFTAFKDDVDTLLVTRLAG SFEGDTKMIPLNWDDFTKVS SRTVEDTNPALTHTYEVWQK KA ; loop_ _Residue_seq_code _Residue_label 1 THR 2 ALA 3 PHE 4 LEU 5 TRP 6 ALA 7 GLN 8 ASP 9 ARG 10 ASP 11 GLY 12 LEU 13 ILE 14 GLY 15 LYS 16 ASP 17 GLY 18 HIS 19 LEU 20 PRO 21 TRP 22 HIS 23 LEU 24 PRO 25 ASP 26 ASP 27 LEU 28 HIS 29 TYR 30 PHE 31 ARG 32 ALA 33 GLN 34 THR 35 VAL 36 GLY 37 LYS 38 ILE 39 MET 40 VAL 41 VAL 42 GLY 43 ARG 44 ARG 45 THR 46 TYR 47 GLU 48 SER 49 PHE 50 PRO 51 LYS 52 ARG 53 PRO 54 LEU 55 PRO 56 GLU 57 ARG 58 THR 59 ASN 60 VAL 61 VAL 62 LEU 63 THR 64 HIS 65 GLN 66 GLU 67 ASP 68 TYR 69 GLN 70 ALA 71 GLN 72 GLY 73 ALA 74 VAL 75 VAL 76 VAL 77 HIS 78 ASP 79 VAL 80 ALA 81 ALA 82 VAL 83 PHE 84 ALA 85 TYR 86 ALA 87 LYS 88 GLN 89 HIS 90 PRO 91 ASP 92 GLN 93 GLU 94 LEU 95 VAL 96 ILE 97 ALA 98 GLY 99 GLY 100 ALA 101 GLN 102 ILE 103 PHE 104 THR 105 ALA 106 PHE 107 LYS 108 ASP 109 ASP 110 VAL 111 ASP 112 THR 113 LEU 114 LEU 115 VAL 116 THR 117 ARG 118 LEU 119 ALA 120 GLY 121 SER 122 PHE 123 GLU 124 GLY 125 ASP 126 THR 127 LYS 128 MET 129 ILE 130 PRO 131 LEU 132 ASN 133 TRP 134 ASP 135 ASP 136 PHE 137 THR 138 LYS 139 VAL 140 SER 141 SER 142 ARG 143 THR 144 VAL 145 GLU 146 ASP 147 THR 148 ASN 149 PRO 150 ALA 151 LEU 152 THR 153 HIS 154 THR 155 TYR 156 GLU 157 VAL 158 TRP 159 GLN 160 LYS 161 LYS 162 ALA 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 17125 DHFR 100.00 162 100.00 100.00 2.02e-114 BMRB 17310 DHFR 100.00 162 100.00 100.00 2.02e-114 BMRB 3524 "dihydrofolate reductase" 100.00 162 100.00 100.00 2.02e-114 BMRB 3525 "dihydrofolate reductase" 100.00 162 100.00 100.00 2.02e-114 BMRB 4262 "DIHYDROFOLATE REDUCTASE" 100.00 162 100.00 100.00 2.02e-114 PDB 1AO8 "Dihydrofolate Reductase Complexed With Methotrexate, Nmr, 21 Structures" 100.00 162 100.00 100.00 2.02e-114 PDB 1BZF "Nmr Solution Structure And Dynamics Of The Complex Of Lactobacillus Casei Dihydrofolate Reductase With The New Lipophilic Antif" 100.00 162 100.00 100.00 2.02e-114 PDB 1DIS "Dihydrofolate Reductase (E.C.1.5.1.3) Complex With Brodimoprim-4,6-Dicarboxylate" 100.00 162 100.00 100.00 2.02e-114 PDB 1DIU "Dihydrofolate Reductase (E.C.1.5.1.3) Complex With Brodimoprim-4,6-Dicarboxylate" 100.00 162 100.00 100.00 2.02e-114 PDB 1LUD "Solution Structure Of Dihydrofolate Reductase Complexed With Trimethoprim And Nadph, 24 Structures" 100.00 162 100.00 100.00 2.02e-114 PDB 2HM9 "Solution Structure Of Dihydrofolate Reductase Complexed With Trimethoprim, 33 Structures" 100.00 162 100.00 100.00 2.02e-114 PDB 2HQP "Solution Structure Of L.Casei Dihydrofolate Reductase Complexed With Nadph, 32 Structures" 100.00 162 100.00 100.00 2.02e-114 PDB 2L28 "Solution Structure Of Lactobacillus Casei Dihydrofolate Reductase Apo- Form, 25 Conformers" 100.00 162 100.00 100.00 2.02e-114 PDB 2LF1 "Solution Structure Of L. Casei Dihydrofolate Reductase Complexed With Nadph, 30 Structures" 100.00 162 100.00 100.00 2.02e-114 PDB 3DFR "Crystal Structures Of Escherichia Coli And Lactobacillus Casei Dihydrofolate Reductase Refined At 1.7 Angstroms Resolution. I. " 100.00 162 98.15 99.38 2.17e-112 DBJ BAI41869 "dihydrofolate reductase [Lactobacillus rhamnosus GG]" 100.00 163 98.15 99.38 9.38e-113 EMBL CAR87293 "Dihydrofolate reductase [Lactobacillus rhamnosus GG]" 100.00 163 98.15 99.38 9.38e-113 EMBL CAR90253 "Dihydrofolate reductase [Lactobacillus rhamnosus Lc 705]" 100.00 163 100.00 100.00 1.29e-114 EMBL CDN23977 "dihydrofolate reductase [Lactobacillus rhamnosus]" 100.00 163 100.00 100.00 1.29e-114 GB AAA25237 "dihydrofolate reductase [Lactobacillus casei]" 100.00 163 100.00 100.00 1.29e-114 GB AER64174 "dihydrofolate reductase [Lactobacillus rhamnosus ATCC 8530]" 100.00 163 100.00 100.00 1.29e-114 GB AGP71178 "Dihydrofolate reductase [Lactobacillus rhamnosus LOCK900]" 100.00 163 98.77 99.38 3.55e-113 GB AGP74091 "Dihydrofolate reductase [Lactobacillus rhamnosus LOCK908]" 100.00 163 100.00 100.00 1.29e-114 GB EDY98474 "Dihydrofolate reductase [Lactobacillus rhamnosus HN001]" 100.00 163 98.77 99.38 3.55e-113 PRF 0309272A reductase,dihydrofolate 100.00 162 98.77 99.38 1.10e-112 PRF 1107232A reductase,dihydrofolate 100.00 163 100.00 100.00 1.29e-114 REF WP_005686414 "dihydrofolate reductase [Lactobacillus rhamnosus]" 100.00 163 98.77 99.38 3.55e-113 REF WP_005689288 "dihydrofolate reductase [Lactobacillus rhamnosus]" 100.00 163 100.00 100.00 1.29e-114 REF WP_014569635 "dihydrofolate reductase [Lactobacillus rhamnosus]" 100.00 163 98.15 99.38 9.38e-113 REF WP_033573062 "dihydrofolate reductase [Lactobacillus rhamnosus]" 100.00 163 98.15 99.38 9.80e-113 REF WP_047676754 "dihydrofolate reductase [Lactobacillus rhamnosus]" 100.00 163 98.15 99.38 4.56e-113 SP P00381 "RecName: Full=Dihydrofolate reductase" 100.00 163 100.00 100.00 1.29e-114 stop_ save_ ############# # Ligands # ############# save_NDP _Saveframe_category ligand _Mol_type non-polymer _Name_common "NDP (NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE)" _BMRB_code . _PDB_code NDP _Molecular_mass 745.421 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 15:22:52 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O5B O5B O . 0 . ? C5B C5B C . 0 . ? C4B C4B C . 0 . ? O4B O4B O . 0 . ? C3B C3B C . 0 . ? O3B O3B O . 0 . ? C2B C2B C . 0 . ? O2B O2B O . 0 . ? C1B C1B C . 0 . ? N9A N9A N . 0 . ? C8A C8A C . 0 . ? N7A N7A N . 0 . ? C5A C5A C . 0 . ? C6A C6A C . 0 . ? N6A N6A N . 0 . ? N1A N1A N . 0 . ? C2A C2A C . 0 . ? N3A N3A N . 0 . ? C4A C4A C . 0 . ? O3 O3 O . 0 . ? PN PN P . 0 . ? O1N O1N O . 0 . ? O2N O2N O . 0 . ? O5D O5D O . 0 . ? C5D C5D C . 0 . ? C4D C4D C . 0 . ? O4D O4D O . 0 . ? C3D C3D C . 0 . ? O3D O3D O . 0 . ? C2D C2D C . 0 . ? O2D O2D O . 0 . ? C1D C1D C . 0 . ? N1N N1N N . 0 . ? C2N C2N C . 0 . ? C3N C3N C . 0 . ? C7N C7N C . 0 . ? O7N O7N O . 0 . ? N7N N7N N . 0 . ? C4N C4N C . 0 . ? C5N C5N C . 0 . ? C6N C6N C . 0 . ? P2B P2B P . 0 . ? O1X O1X O . 0 . ? O2X O2X O . 0 . ? O3X O3X O . 0 . ? HOA2 HOA2 H . 0 . ? H51A H51A H . 0 . ? H52A H52A H . 0 . ? H4B H4B H . 0 . ? H3B H3B H . 0 . ? HO3A HO3A H . 0 . ? H2B H2B H . 0 . ? H1B H1B H . 0 . ? H8A H8A H . 0 . ? H61A H61A H . 0 . ? H62A H62A H . 0 . ? H2A H2A H . 0 . ? H21N H21N H . 0 . ? H51N H51N H . 0 . ? H52N H52N H . 0 . ? H4D H4D H . 0 . ? H3D H3D H . 0 . ? HO3N HO3N H . 0 . ? H2D H2D H . 0 . ? HO2N HO2N H . 0 . ? H1D H1D H . 0 . ? H2N H2N H . 0 . ? H71N H71N H . 0 . ? H72N H72N H . 0 . ? H41N H41N H . 0 . ? H42N H42N H . 0 . ? H5N H5N H . 0 . ? H6N H6N H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 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 PA O1A ? ? SING PA O2A ? ? SING PA O5B ? ? SING PA O3 ? ? SING O2A HOA2 ? ? SING O5B C5B ? ? SING C5B C4B ? ? SING C5B H51A ? ? SING C5B H52A ? ? SING C4B O4B ? ? SING C4B C3B ? ? SING C4B H4B ? ? SING O4B C1B ? ? SING C3B O3B ? ? SING C3B C2B ? ? SING C3B H3B ? ? SING O3B HO3A ? ? SING C2B O2B ? ? SING C2B C1B ? ? SING C2B H2B ? ? SING O2B P2B ? ? SING C1B N9A ? ? SING C1B H1B ? ? SING N9A C8A ? ? SING N9A C4A ? ? DOUB C8A N7A ? ? SING C8A H8A ? ? SING N7A C5A ? ? SING C5A C6A ? ? DOUB C5A C4A ? ? SING C6A N6A ? ? DOUB C6A N1A ? ? SING N6A H61A ? ? SING N6A H62A ? ? SING N1A C2A ? ? DOUB C2A N3A ? ? SING C2A H2A ? ? SING N3A C4A ? ? SING O3 PN ? ? DOUB PN O1N ? ? SING PN O2N ? ? SING PN O5D ? ? SING O2N H21N ? ? SING O5D C5D ? ? SING C5D C4D ? ? SING C5D H51N ? ? SING C5D H52N ? ? SING C4D O4D ? ? SING C4D C3D ? ? SING C4D H4D ? ? SING O4D C1D ? ? SING C3D O3D ? ? SING C3D C2D ? ? SING C3D H3D ? ? SING O3D HO3N ? ? SING C2D O2D ? ? SING C2D C1D ? ? SING C2D H2D ? ? SING O2D HO2N ? ? SING C1D N1N ? ? SING C1D H1D ? ? SING N1N C2N ? ? SING N1N C6N ? ? DOUB C2N C3N ? ? SING C2N H2N ? ? SING C3N C7N ? ? SING C3N C4N ? ? DOUB C7N O7N ? ? SING C7N N7N ? ? SING N7N H71N ? ? SING N7N H72N ? ? SING C4N C5N ? ? SING C4N H41N ? ? SING C4N H42N ? ? DOUB C5N C6N ? ? SING C5N H5N ? ? SING C6N H6N ? ? DOUB P2B O1X ? ? SING P2B O2X ? ? SING P2B O3X ? ? SING O2X HOP2 ? ? SING O3X HOP3 ? ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DHFR 'Lactobacillus casei' 1582 Bacteria . Lactobacillus casei 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 $DHFR 'recombinant technology' . . . NF1 PMT702 $NDP 'obtained from a vendor' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $DHFR . mM 1 3 '[U-98% 15N]' $NDP . mM 1 3 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DHFR 2 mM 'natural abundance' $NDP 2 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DHFR 1 mM '[U-98% 13C; U-98% 15N]' $NDP 1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_AngleSearch _Saveframe_category software _Name AngleSearch _Version . loop_ _Vendor _Address _Electronic_address 'Polshakov VI & Feeney J.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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 700 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_3D_HNHA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HCCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_2D_1H-15N_IPAP_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP' _Sample_label $sample_1 save_ save_2D_1H-15N_IPAP_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP' _Sample_label $sample_1 save_ save_2D_15N-rejected_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-rejected NOESY' _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 temperature 308 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 100 . mM 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 H 1 'methyl protons' ppm 0 internal direct . . . 1.0000000 DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251462373040 DSS N 15 'methyl protons' ppm 0 internal 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_protein_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '2D DQF-COSY' '2D 1H-1H NOESY' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-13C NOESY' '2D 15N-rejected NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DHFR _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 THR H H 9.941 0.01 1 2 1 1 THR HA H 4.896 0.01 1 3 1 1 THR HB H 4.396 0.01 1 4 1 1 THR HG2 H 1.152 0.01 1 5 1 1 THR C C 173.159 0.02 1 6 1 1 THR CB C 69.445 0.02 1 7 1 1 THR N N 123.473 0.05 1 8 2 2 ALA H H 8.623 0.01 1 9 2 2 ALA HA H 5.961 0.01 1 10 2 2 ALA HB H 1.454 0.01 1 11 2 2 ALA C C 177.291 0.02 1 12 2 2 ALA CA C 50.825 0.02 1 13 2 2 ALA CB C 22.979 0.02 1 14 2 2 ALA N N 129.148 0.05 1 15 3 3 PHE H H 8.768 0.01 1 16 3 3 PHE HA H 5.865 0.01 1 17 3 3 PHE HB2 H 3.158 0.01 2 18 3 3 PHE HB3 H 3.417 0.01 2 19 3 3 PHE HD1 H 6.657 0.01 3 20 3 3 PHE HD2 H 6.657 0.01 3 21 3 3 PHE HE1 H 6.958 0.01 3 22 3 3 PHE HE2 H 6.958 0.01 3 23 3 3 PHE HZ H 7.467 0.01 1 24 3 3 PHE C C 174.250 0.02 1 25 3 3 PHE CA C 54.374 0.02 1 26 3 3 PHE CB C 41.692 0.02 1 27 3 3 PHE N N 120.147 0.05 1 28 4 4 LEU H H 8.446 0.01 1 29 4 4 LEU HA H 5.879 0.01 1 30 4 4 LEU HB2 H 1.895 0.01 2 31 4 4 LEU HB3 H 1.639 0.01 2 32 4 4 LEU HG H 2.490 0.01 1 33 4 4 LEU HD1 H 0.949 0.01 1 34 4 4 LEU HD2 H 0.506 0.01 1 35 4 4 LEU C C 175.013 0.02 1 36 4 4 LEU CA C 54.382 0.02 1 37 4 4 LEU CB C 47.493 0.02 1 38 4 4 LEU CD1 C 26.684 0.02 2 39 4 4 LEU CD2 C 30.199 0.02 2 40 4 4 LEU N N 124.590 0.05 1 41 5 5 TRP H H 8.883 0.01 1 42 5 5 TRP HA H 5.525 0.01 1 43 5 5 TRP HB2 H 3.216 0.01 2 44 5 5 TRP HB3 H 3.490 0.01 2 45 5 5 TRP HD1 H 6.916 0.01 1 46 5 5 TRP HE1 H 11.077 0.01 1 47 5 5 TRP HE3 H 7.032 0.01 1 48 5 5 TRP HZ2 H 7.284 0.01 1 49 5 5 TRP HZ3 H 7.135 0.01 1 50 5 5 TRP HH2 H 7.528 0.01 1 51 5 5 TRP C C 171.708 0.02 1 52 5 5 TRP CA C 58.563 0.02 1 53 5 5 TRP CB C 33.831 0.02 1 54 5 5 TRP N N 126.313 0.05 1 55 6 6 ALA H H 10.551 0.01 1 56 6 6 ALA HA H 5.538 0.01 1 57 6 6 ALA HB H 1.648 0.01 1 58 6 6 ALA C C 176.521 0.02 1 59 6 6 ALA CA C 50.255 0.02 1 60 6 6 ALA CB C 24.165 0.02 1 61 6 6 ALA N N 124.911 0.05 1 62 7 7 GLN H H 9.149 0.01 1 63 7 7 GLN HA H 6.302 0.01 1 64 7 7 GLN HB2 H 2.134 0.01 2 65 7 7 GLN HB3 H 1.969 0.01 2 66 7 7 GLN HG2 H 2.431 0.01 2 67 7 7 GLN HG3 H 2.143 0.01 2 68 7 7 GLN HE21 H 6.826 0.01 2 69 7 7 GLN HE22 H 7.519 0.01 2 70 7 7 GLN C C 173.922 0.02 1 71 7 7 GLN CA C 53.337 0.02 1 72 7 7 GLN CB C 36.455 0.02 1 73 7 7 GLN CG C 32.745 0.02 1 74 7 7 GLN N N 114.615 0.05 1 75 7 7 GLN NE2 N 111.537 0.05 1 76 8 8 ASP H H 8.262 0.01 1 77 8 8 ASP HA H 4.724 0.01 1 78 8 8 ASP HB2 H 2.729 0.01 2 79 8 8 ASP HB3 H 2.857 0.01 2 80 8 8 ASP C C 178.286 0.02 1 81 8 8 ASP CA C 53.124 0.02 1 82 8 8 ASP CB C 41.707 0.02 1 83 8 8 ASP N N 120.398 0.05 1 84 9 9 ARG H H 7.698 0.01 1 85 9 9 ARG HA H 4.199 0.01 1 86 9 9 ARG HB2 H 1.819 0.01 2 87 9 9 ARG HB3 H 1.594 0.01 2 88 9 9 ARG HG2 H 1.454 0.01 2 89 9 9 ARG HD2 H 3.510 0.01 2 90 9 9 ARG HD3 H 3.101 0.01 2 91 9 9 ARG HE H 7.248 0.01 1 92 9 9 ARG C C 176.676 0.02 1 93 9 9 ARG CA C 59.498 0.02 1 94 9 9 ARG CB C 30.699 0.02 1 95 9 9 ARG CZ C 159.500 0.02 1 96 9 9 ARG N N 114.785 0.05 1 97 9 9 ARG NE N 85.127 0.05 1 98 10 10 ASP H H 8.472 0.01 1 99 10 10 ASP HA H 5.036 0.01 1 100 10 10 ASP HB2 H 2.655 0.01 2 101 10 10 ASP HB3 H 2.984 0.01 2 102 10 10 ASP C C 176.248 0.02 1 103 10 10 ASP CA C 54.665 0.02 1 104 10 10 ASP CB C 43.452 0.02 1 105 10 10 ASP N N 119.031 0.05 1 106 11 11 GLY H H 8.006 0.01 1 107 11 11 GLY HA2 H 4.554 0.01 2 108 11 11 GLY HA3 H 3.477 0.01 2 109 11 11 GLY C C 172.983 0.02 1 110 11 11 GLY CA C 46.381 0.02 1 111 11 11 GLY N N 107.628 0.05 1 112 12 12 LEU H H 9.147 0.01 1 113 12 12 LEU HA H 4.252 0.01 1 114 12 12 LEU HB2 H 1.926 0.01 2 115 12 12 LEU HB3 H 1.792 0.01 2 116 12 12 LEU HG H 1.766 0.01 1 117 12 12 LEU HD1 H 0.910 0.01 2 118 12 12 LEU HD2 H 0.802 0.01 2 119 12 12 LEU C C 177.977 0.02 1 120 12 12 LEU CA C 57.771 0.02 1 121 12 12 LEU CB C 44.914 0.02 1 122 12 12 LEU CG C 27.754 0.02 1 123 12 12 LEU CD1 C 24.050 0.02 2 124 12 12 LEU CD2 C 27.507 0.02 2 125 12 12 LEU N N 125.690 0.05 1 126 13 13 ILE H H 9.097 0.01 1 127 13 13 ILE HA H 5.317 0.01 1 128 13 13 ILE HB H 2.519 0.01 1 129 13 13 ILE HG12 H 0.949 0.01 2 130 13 13 ILE HG13 H 0.647 0.01 2 131 13 13 ILE HG2 H 1.322 0.01 1 132 13 13 ILE HD1 H 0.823 0.01 . 133 13 13 ILE C C 176.406 0.02 1 134 13 13 ILE CA C 62.052 0.02 1 135 13 13 ILE CB C 42.593 0.02 1 136 13 13 ILE CG2 C 18.630 0.02 1 137 13 13 ILE CD1 C 14.147 0.02 1 138 13 13 ILE N N 111.186 0.05 1 139 14 14 GLY H H 7.811 0.01 1 140 14 14 GLY HA2 H 4.837 0.01 2 141 14 14 GLY HA3 H 3.752 0.01 2 142 14 14 GLY C C 170.935 0.02 1 143 14 14 GLY CA C 46.007 0.02 1 144 14 14 GLY N N 106.438 0.05 1 145 15 15 LYS H H 8.698 0.01 1 146 15 15 LYS HA H 4.141 0.01 1 147 15 15 LYS HB2 H 1.809 0.01 2 148 15 15 LYS HB3 H 2.039 0.01 2 149 15 15 LYS HG2 H 0.913 0.01 2 150 15 15 LYS HG3 H 1.104 0.01 2 151 15 15 LYS HD2 H 1.229 0.01 2 152 15 15 LYS HD3 H 1.229 0.01 2 153 15 15 LYS HE2 H 2.588 0.01 2 154 15 15 LYS HE3 H 2.588 0.01 2 155 15 15 LYS C C 173.951 0.02 1 156 15 15 LYS CA C 57.142 0.02 1 157 15 15 LYS CB C 36.956 0.02 1 158 15 15 LYS N N 122.508 0.05 1 159 16 16 ASP H H 10.075 0.01 1 160 16 16 ASP HA H 4.184 0.01 1 161 16 16 ASP HB2 H 2.436 0.01 2 162 16 16 ASP HB3 H 2.886 0.01 2 163 16 16 ASP C C 175.220 0.02 1 164 16 16 ASP CA C 55.998 0.02 1 165 16 16 ASP CB C 40.471 0.02 1 166 16 16 ASP N N 129.290 0.05 1 167 17 17 GLY H H 9.376 0.01 1 168 17 17 GLY HA2 H 3.995 0.01 2 169 17 17 GLY HA3 H 3.174 0.01 2 170 17 17 GLY C C 172.983 0.02 1 171 17 17 GLY CA C 46.370 0.02 1 172 17 17 GLY N N 104.504 0.05 1 173 18 18 HIS H H 7.812 0.01 1 174 18 18 HIS HA H 5.017 0.01 1 175 18 18 HIS HB2 H 3.185 0.01 2 176 18 18 HIS HB3 H 3.314 0.01 2 177 18 18 HIS HD1 H 8.268 0.01 1 178 18 18 HIS HD2 H 7.192 0.01 1 179 18 18 HIS HE1 H 6.902 0.01 1 180 18 18 HIS HE2 H 7.418 0.01 1 181 18 18 HIS C C 174.302 0.02 1 182 18 18 HIS CA C 54.715 0.02 1 183 18 18 HIS CB C 31.350 0.02 1 184 18 18 HIS N N 116.504 0.05 1 185 19 19 LEU H H 8.759 0.01 1 186 19 19 LEU HA H 4.518 0.01 1 187 19 19 LEU HB2 H 1.546 0.01 2 188 19 19 LEU HB3 H 1.643 0.01 2 189 19 19 LEU HD1 H 0.442 0.01 1 190 19 19 LEU HD2 H 0.860 0.01 1 191 19 19 LEU CA C 54.808 0.02 1 192 19 19 LEU CB C 42.732 0.02 1 193 19 19 LEU CD2 C 24.773 0.02 2 194 19 19 LEU N N 121.355 0.05 1 195 20 20 PRO HA H 4.324 0.01 1 196 20 20 PRO HD2 H 3.174 0.01 2 197 20 20 PRO HD3 H 0.217 0.01 2 198 20 20 PRO C C 173.133 0.02 1 199 20 20 PRO CD C 49.593 0.02 1 200 21 21 TRP H H 5.781 0.01 1 201 21 21 TRP HA H 4.612 0.01 1 202 21 21 TRP HB2 H 2.450 0.01 2 203 21 21 TRP HB3 H 2.297 0.01 2 204 21 21 TRP HD1 H 6.529 0.01 1 205 21 21 TRP HE1 H 10.388 0.01 1 206 21 21 TRP HE3 H 6.033 0.01 1 207 21 21 TRP HZ2 H 7.168 0.01 1 208 21 21 TRP HZ3 H 6.555 0.01 1 209 21 21 TRP HH2 H 7.625 0.01 1 210 21 21 TRP C C 173.479 0.02 1 211 21 21 TRP CA C 56.028 0.02 1 212 21 21 TRP CB C 30.644 0.02 1 213 21 21 TRP N N 110.725 0.05 1 214 22 22 HIS H H 8.531 0.01 1 215 22 22 HIS HA H 4.817 0.01 1 216 22 22 HIS HB2 H 3.069 0.01 2 217 22 22 HIS HB3 H 2.940 0.01 2 218 22 22 HIS HD2 H 7.083 0.01 1 219 22 22 HIS HE2 H 7.301 0.01 1 220 22 22 HIS C C 173.282 0.02 1 221 22 22 HIS CA C 56.191 0.02 1 222 22 22 HIS CB C 31.983 0.02 1 223 22 22 HIS N N 116.923 0.05 1 224 23 23 LEU H H 9.035 0.01 1 225 23 23 LEU HA H 4.781 0.01 1 226 23 23 LEU HB2 H 1.412 0.01 2 227 23 23 LEU HB3 H 1.294 0.01 2 228 23 23 LEU HG H 1.474 0.01 1 229 23 23 LEU HD1 H 0.430 0.01 1 230 23 23 LEU HD2 H 0.173 0.01 1 231 23 23 LEU CA C 51.824 0.02 1 232 23 23 LEU CB C 43.137 0.02 1 233 23 23 LEU CD1 C 25.461 0.02 2 234 23 23 LEU CD2 C 25.256 0.02 2 235 23 23 LEU N N 127.341 0.05 1 236 24 24 PRO HA H 4.222 0.01 1 237 24 24 PRO HB2 H 2.166 0.01 . 238 24 24 PRO HB3 H 2.166 0.01 . 239 24 24 PRO HG2 H 2.157 0.01 2 240 24 24 PRO HG3 H 2.072 0.01 2 241 24 24 PRO HD2 H 3.732 0.01 . 242 24 24 PRO HD3 H 3.732 0.01 . 243 24 24 PRO CD C 51.640 0.02 1 244 25 25 ASP H H 8.608 0.01 1 245 25 25 ASP HA H 4.719 0.01 1 246 25 25 ASP HB2 H 3.055 0.01 2 247 25 25 ASP HB3 H 2.728 0.01 2 248 25 25 ASP C C 177.015 0.02 1 249 25 25 ASP CA C 54.485 0.02 1 250 25 25 ASP CB C 40.821 0.02 1 251 25 25 ASP N N 115.911 0.05 1 252 26 26 ASP H H 7.597 0.01 1 253 26 26 ASP HA H 4.844 0.01 1 254 26 26 ASP HB3 H 2.676 0.01 2 255 26 26 ASP C C 178.002 0.02 1 256 26 26 ASP CA C 57.830 0.02 1 257 26 26 ASP CB C 42.754 0.02 1 258 26 26 ASP N N 120.818 0.05 1 259 27 27 LEU H H 8.060 0.01 1 260 27 27 LEU HA H 4.201 0.01 1 261 27 27 LEU HB2 H 1.686 0.01 2 262 27 27 LEU HB3 H 1.609 0.01 2 263 27 27 LEU HG H 1.927 0.01 1 264 27 27 LEU HD1 H 0.857 0.01 2 265 27 27 LEU HD2 H 0.924 0.01 2 266 27 27 LEU C C 179.368 0.02 1 267 27 27 LEU CA C 59.008 0.02 1 268 27 27 LEU CB C 42.169 0.02 1 269 27 27 LEU CD1 C 25.141 0.02 2 270 27 27 LEU CD2 C 25.314 0.02 2 271 27 27 LEU N N 119.941 0.05 1 272 28 28 HIS H H 7.997 0.01 1 273 28 28 HIS HA H 4.296 0.01 1 274 28 28 HIS HB2 H 3.222 0.01 2 275 28 28 HIS HB3 H 3.200 0.01 2 276 28 28 HIS CA C 59.706 0.02 1 277 28 28 HIS N N 116.769 0.05 1 278 29 29 TYR H H 8.183 0.01 1 279 29 29 TYR HA H 4.139 0.01 1 280 29 29 TYR HB2 H 3.128 0.01 2 281 29 29 TYR HB3 H 3.060 0.01 2 282 29 29 TYR HD1 H 6.816 0.01 3 283 29 29 TYR HD2 H 6.816 0.01 3 284 29 29 TYR HE1 H 6.472 0.01 3 285 29 29 TYR HE2 H 6.472 0.01 3 286 29 29 TYR C C 176.123 0.02 1 287 29 29 TYR CA C 62.281 0.02 1 288 29 29 TYR CB C 39.473 0.02 1 289 29 29 TYR CD1 C 133.672 0.02 . 290 29 29 TYR CD2 C 133.672 0.02 . 291 29 29 TYR CE1 C 118.623 0.02 . 292 29 29 TYR CE2 C 118.623 0.02 . 293 30 30 PHE H H 9.291 0.01 1 294 30 30 PHE HA H 3.558 0.01 1 295 30 30 PHE HB2 H 3.062 0.01 2 296 30 30 PHE HB3 H 3.386 0.01 2 297 30 30 PHE HD1 H 6.797 0.01 3 298 30 30 PHE HD2 H 6.797 0.01 3 299 30 30 PHE HE1 H 7.114 0.01 3 300 30 30 PHE HE2 H 7.114 0.01 3 301 30 30 PHE HZ H 7.200 0.01 1 302 30 30 PHE C C 180.172 0.02 1 303 30 30 PHE CA C 63.188 0.02 1 304 30 30 PHE CB C 39.908 0.02 1 305 30 30 PHE N N 121.173 0.05 1 306 31 31 ARG H H 8.102 0.01 1 307 31 31 ARG HA H 3.814 0.01 1 308 31 31 ARG HB2 H 1.832 0.01 2 309 31 31 ARG HB3 H 1.956 0.01 2 310 31 31 ARG HG2 H 1.553 0.01 2 311 31 31 ARG HG3 H 1.553 0.01 2 312 31 31 ARG HD2 H 3.304 0.01 2 313 31 31 ARG HE H 7.123 0.01 1 314 31 31 ARG C C 177.636 0.02 1 315 31 31 ARG CA C 60.942 0.02 1 316 31 31 ARG CB C 30.783 0.02 1 317 31 31 ARG CZ C 159.500 0.02 1 318 31 31 ARG N N 118.968 0.05 1 319 31 31 ARG NE N 84.340 0.05 1 320 32 32 ALA H H 7.937 0.01 1 321 32 32 ALA HA H 3.872 0.01 1 322 32 32 ALA HB H 1.296 0.01 1 323 32 32 ALA C C 180.492 0.02 1 324 32 32 ALA CA C 55.940 0.02 1 325 32 32 ALA CB C 18.270 0.02 1 326 32 32 ALA N N 121.618 0.05 1 327 33 33 GLN H H 7.511 0.01 1 328 33 33 GLN HA H 4.217 0.01 1 329 33 33 GLN HB2 H 1.867 0.01 2 330 33 33 GLN HB3 H 1.607 0.01 2 331 33 33 GLN HG2 H 1.608 0.01 2 332 33 33 GLN HG3 H 1.402 0.01 2 333 33 33 GLN HE21 H 6.538 0.01 2 334 33 33 GLN HE22 H 6.047 0.01 2 335 33 33 GLN C C 176.365 0.02 1 336 33 33 GLN CA C 55.669 0.02 1 337 33 33 GLN CB C 30.589 0.02 1 338 33 33 GLN N N 111.284 0.05 1 339 33 33 GLN NE2 N 111.681 0.05 1 340 34 34 THR H H 7.200 0.01 1 341 34 34 THR HA H 4.190 0.01 1 342 34 34 THR HB H 3.693 0.01 1 343 34 34 THR HG1 H 3.577 0.01 1 344 34 34 THR HG2 H 0.315 0.01 1 345 34 34 THR C C 174.469 0.02 1 346 34 34 THR CA C 63.234 0.02 1 347 34 34 THR CB C 72.475 0.02 1 348 34 34 THR CG2 C 22.122 0.02 1 349 34 34 THR N N 104.547 0.05 1 350 35 35 VAL H H 8.582 0.01 1 351 35 35 VAL HA H 3.670 0.01 1 352 35 35 VAL HB H 2.027 0.01 1 353 35 35 VAL HG1 H 0.923 0.01 2 354 35 35 VAL HG2 H 0.923 0.01 2 355 35 35 VAL C C 177.313 0.02 1 356 35 35 VAL CA C 66.064 0.02 1 357 35 35 VAL CB C 31.852 0.02 1 358 35 35 VAL CG1 C 23.280 0.02 2 359 35 35 VAL CG2 C 23.361 0.02 2 360 35 35 VAL N N 122.779 0.05 1 361 36 36 GLY H H 9.175 0.01 1 362 36 36 GLY HA2 H 4.184 0.01 2 363 36 36 GLY HA3 H 3.870 0.01 2 364 36 36 GLY C C 174.430 0.02 1 365 36 36 GLY CA C 46.225 0.02 1 366 36 36 GLY N N 112.654 0.05 1 367 37 37 LYS H H 7.820 0.01 1 368 37 37 LYS HA H 4.691 0.01 1 369 37 37 LYS HG2 H 1.207 0.01 2 370 37 37 LYS HG3 H 1.696 0.01 2 371 37 37 LYS C C 174.663 0.02 1 372 37 37 LYS CA C 55.788 0.02 1 373 37 37 LYS CB C 34.607 0.02 1 374 37 37 LYS N N 120.662 0.05 1 375 38 38 ILE H H 8.459 0.01 1 376 38 38 ILE HA H 4.070 0.01 1 377 38 38 ILE HB H 1.812 0.01 1 378 38 38 ILE HG12 H 1.676 0.01 2 379 38 38 ILE HG13 H 0.655 0.01 2 380 38 38 ILE HG2 H 0.624 0.01 1 381 38 38 ILE HD1 H 0.967 0.01 1 382 38 38 ILE C C 172.654 0.02 1 383 38 38 ILE CA C 62.742 0.02 1 384 38 38 ILE CG2 C 20.332 0.02 1 385 38 38 ILE CD1 C 15.552 0.02 1 386 38 38 ILE N N 119.218 0.05 1 387 39 39 MET H H 8.946 0.01 1 388 39 39 MET HA H 5.089 0.01 1 389 39 39 MET HB2 H 2.123 0.01 2 390 39 39 MET HB3 H 2.359 0.01 2 391 39 39 MET HE H 2.060 0.01 1 392 39 39 MET C C 173.103 0.02 1 393 39 39 MET CA C 54.627 0.02 1 394 39 39 MET CB C 35.807 0.02 1 395 39 39 MET CE C 17.716 0.02 1 396 39 39 MET N N 129.555 0.05 1 397 40 40 VAL H H 9.023 0.01 1 398 40 40 VAL HA H 4.759 0.01 1 399 40 40 VAL HB H 1.656 0.01 1 400 40 40 VAL HG1 H 0.439 0.01 2 401 40 40 VAL HG2 H 0.439 0.01 2 402 40 40 VAL C C 175.213 0.02 1 403 40 40 VAL CA C 61.375 0.02 1 404 40 40 VAL CB C 33.422 0.02 1 405 40 40 VAL CG1 C 21.692 0.02 2 406 40 40 VAL CG2 C 21.692 0.02 2 407 40 40 VAL N N 129.271 0.05 1 408 41 41 VAL H H 9.018 0.01 1 409 41 41 VAL HA H 5.490 0.01 1 410 41 41 VAL HB H 2.059 0.01 1 411 41 41 VAL HG1 H 0.865 0.01 2 412 41 41 VAL HG2 H 1.014 0.01 2 413 41 41 VAL C C 175.506 0.02 1 414 41 41 VAL CA C 58.065 0.02 1 415 41 41 VAL CB C 37.607 0.02 1 416 41 41 VAL CG1 C 20.501 0.02 2 417 41 41 VAL CG2 C 25.038 0.02 2 418 41 41 VAL N N 119.095 0.05 1 419 42 42 GLY H H 9.162 0.01 1 420 42 42 GLY HA2 H 3.956 0.01 2 421 42 42 GLY HA3 H 3.804 0.01 2 422 42 42 GLY C C 175.359 0.02 1 423 42 42 GLY CA C 45.582 0.02 1 424 42 42 GLY N N 107.598 0.05 1 425 43 43 ARG H H 7.466 0.01 1 426 43 43 ARG HA H 3.474 0.01 1 427 43 43 ARG HB2 H 1.820 0.01 2 428 43 43 ARG HB3 H 1.940 0.01 2 429 43 43 ARG HG2 H 1.290 0.01 2 430 43 43 ARG HG3 H 1.160 0.01 2 431 43 43 ARG HD2 H 3.082 0.01 2 432 43 43 ARG HD3 H 2.675 0.01 2 433 43 43 ARG HE H 9.166 0.01 1 434 43 43 ARG C C 178.639 0.02 1 435 43 43 ARG CA C 62.090 0.02 1 436 43 43 ARG CB C 29.111 0.02 1 437 43 43 ARG N N 120.463 0.05 1 438 43 43 ARG NE N 84.552 0.05 1 439 44 44 ARG H H 6.871 0.01 1 440 44 44 ARG HA H 3.863 0.01 1 441 44 44 ARG HB2 H 1.829 0.01 2 442 44 44 ARG HB3 H 1.922 0.01 2 443 44 44 ARG HG2 H 1.558 0.01 2 444 44 44 ARG HG3 H 1.587 0.01 2 445 44 44 ARG HD2 H 3.283 0.01 2 446 44 44 ARG HD3 H 3.045 0.01 2 447 44 44 ARG HE H 7.494 0.01 1 448 44 44 ARG C C 179.058 0.02 1 449 44 44 ARG CA C 61.239 0.02 1 450 44 44 ARG CB C 29.808 0.02 1 451 44 44 ARG N N 113.339 0.05 1 452 44 44 ARG NE N 84.071 0.05 1 453 45 45 THR H H 7.471 0.01 1 454 45 45 THR HA H 3.391 0.01 1 455 45 45 THR HB H 3.813 0.01 1 456 45 45 THR HG1 H 6.411 0.01 1 457 45 45 THR HG2 H 0.817 0.01 1 458 45 45 THR C C 177.149 0.02 1 459 45 45 THR CA C 69.216 0.02 1 460 45 45 THR CB C 68.687 0.02 1 461 45 45 THR CG2 C 22.145 0.02 1 462 45 45 THR N N 119.606 0.05 1 463 46 46 TYR H H 8.673 0.01 1 464 46 46 TYR HA H 3.542 0.01 1 465 46 46 TYR HB2 H 2.852 0.01 2 466 46 46 TYR HB3 H 2.852 0.01 2 467 46 46 TYR HD1 H 7.011 0.01 3 468 46 46 TYR HD2 H 7.011 0.01 3 469 46 46 TYR HE1 H 7.129 0.01 3 470 46 46 TYR HE2 H 7.129 0.01 3 471 46 46 TYR C C 176.460 0.02 1 472 46 46 TYR CA C 62.249 0.02 1 473 46 46 TYR CB C 39.412 0.02 1 474 46 46 TYR CD1 C 133.843 0.02 3 475 46 46 TYR CD2 C 133.843 0.02 3 476 46 46 TYR N N 124.419 0.05 1 477 47 47 GLU H H 7.388 0.01 1 478 47 47 GLU HA H 3.548 0.01 1 479 47 47 GLU HB2 H 1.910 0.01 2 480 47 47 GLU HB3 H 2.034 0.01 2 481 47 47 GLU HG2 H 2.208 0.01 2 482 47 47 GLU HG3 H 2.208 0.01 2 483 47 47 GLU C C 175.913 0.02 1 484 47 47 GLU CA C 58.634 0.02 1 485 47 47 GLU N N 110.976 0.05 1 486 48 48 SER H H 7.509 0.01 1 487 48 48 SER HA H 4.306 0.01 1 488 48 48 SER HB2 H 3.998 0.01 2 489 48 48 SER HB3 H 3.885 0.01 2 490 48 48 SER C C 174.884 0.02 1 491 48 48 SER CA C 59.908 0.02 1 492 48 48 SER CB C 65.165 0.02 1 493 48 48 SER N N 115.866 0.05 1 494 49 49 PHE H H 7.308 0.01 1 495 49 49 PHE HA H 5.049 0.01 1 496 49 49 PHE HB2 H 2.972 0.01 2 497 49 49 PHE HB3 H 3.045 0.01 2 498 49 49 PHE HD1 H 7.102 0.01 3 499 49 49 PHE HD2 H 7.102 0.01 3 500 49 49 PHE HE1 H 7.327 0.01 3 501 49 49 PHE HE2 H 7.327 0.01 3 502 49 49 PHE HZ H 7.121 0.01 1 503 49 49 PHE CA C 53.209 0.02 1 504 49 49 PHE CB C 38.250 0.02 1 505 49 49 PHE CD1 C 132.339 0.02 3 506 49 49 PHE CD2 C 132.339 0.02 3 507 49 49 PHE CE1 C 132.687 0.02 3 508 49 49 PHE CE2 C 132.687 0.02 3 509 49 49 PHE N N 126.079 0.05 1 510 50 50 PRO HA H 4.213 0.01 1 511 50 50 PRO HB2 H 2.299 0.01 2 512 50 50 PRO HD2 H 4.164 0.01 2 513 50 50 PRO HD3 H 3.913 0.01 2 514 50 50 PRO C C 177.000 0.02 1 515 50 50 PRO CA C 65.531 0.02 1 516 50 50 PRO CB C 32.697 0.02 1 517 50 50 PRO CD C 51.858 0.02 1 518 51 51 LYS H H 7.413 0.01 1 519 51 51 LYS HA H 4.453 0.01 1 520 51 51 LYS HB2 H 1.532 0.01 2 521 51 51 LYS HB3 H 1.628 0.01 2 522 51 51 LYS HG2 H 2.038 0.01 2 523 51 51 LYS HG3 H 1.889 0.01 2 524 51 51 LYS HD2 H 1.262 0.01 2 525 51 51 LYS HD3 H 1.262 0.01 2 526 51 51 LYS C C 173.713 0.02 1 527 51 51 LYS CA C 55.584 0.02 1 528 51 51 LYS CB C 34.535 0.02 1 529 51 51 LYS N N 116.704 0.05 1 530 52 52 ARG H H 8.338 0.01 1 531 52 52 ARG HA H 4.357 0.01 1 532 52 52 ARG HB2 H 1.633 0.01 2 533 52 52 ARG HB3 H 1.410 0.01 2 534 52 52 ARG HG2 H 0.983 0.01 2 535 52 52 ARG HG3 H 1.275 0.01 2 536 52 52 ARG HD2 H 2.747 0.01 2 537 52 52 ARG HE H 6.742 0.01 1 538 52 52 ARG CA C 53.411 0.02 1 539 52 52 ARG CB C 31.207 0.02 1 540 52 52 ARG CZ C 159.500 0.02 1 541 52 52 ARG N N 121.894 0.05 1 542 52 52 ARG NE N 84.148 0.05 1 543 53 53 PRO HA H 4.574 0.01 1 544 53 53 PRO HB2 H 2.370 0.01 2 545 53 53 PRO HB3 H 2.032 0.01 2 546 53 53 PRO HG2 H 1.865 0.01 2 547 53 53 PRO C C 176.842 0.02 1 548 53 53 PRO CA C 62.974 0.02 1 549 53 53 PRO CB C 34.991 0.02 1 550 54 54 LEU H H 9.738 0.01 1 551 54 54 LEU HA H 4.488 0.01 1 552 54 54 LEU HB2 H 1.077 0.01 2 553 54 54 LEU HB3 H 1.420 0.01 2 554 54 54 LEU HG H 1.513 0.01 1 555 54 54 LEU HD1 H 0.355 0.01 1 556 54 54 LEU HD2 H 0.550 0.01 1 557 54 54 LEU CA C 54.009 0.02 1 558 54 54 LEU CB C 40.659 0.02 1 559 54 54 LEU CD1 C 27.434 0.02 2 560 54 54 LEU CD2 C 23.086 0.02 2 561 54 54 LEU N N 123.203 0.05 1 562 55 55 PRO HA H 4.535 0.01 1 563 55 55 PRO HB2 H 2.176 0.01 2 564 55 55 PRO HB3 H 2.038 0.01 2 565 55 55 PRO HG2 H 2.029 0.01 2 566 55 55 PRO HG3 H 1.925 0.01 2 567 55 55 PRO HD2 H 3.911 0.01 2 568 55 55 PRO HD3 H 3.564 0.01 2 569 55 55 PRO C C 177.449 0.02 1 570 55 55 PRO CA C 63.260 0.02 1 571 55 55 PRO CB C 33.877 0.02 1 572 55 55 PRO CD C 51.898 0.02 1 573 56 56 GLU H H 9.247 0.01 1 574 56 56 GLU HA H 3.866 0.01 1 575 56 56 GLU HB2 H 2.290 0.01 2 576 56 56 GLU HB3 H 2.340 0.01 2 577 56 56 GLU C C 174.359 0.02 1 578 56 56 GLU CA C 58.719 0.02 1 579 56 56 GLU CB C 28.324 0.02 1 580 56 56 GLU N N 113.351 0.05 1 581 57 57 ARG H H 7.728 0.01 1 582 57 57 ARG HA H 4.620 0.01 1 583 57 57 ARG HB2 H 2.533 0.01 2 584 57 57 ARG HB3 H 1.836 0.01 2 585 57 57 ARG HG2 H 1.084 0.01 2 586 57 57 ARG HG3 H 1.433 0.01 2 587 57 57 ARG HD2 H 3.679 0.01 2 588 57 57 ARG HD3 H 3.021 0.01 2 589 57 57 ARG HE H 5.949 0.01 1 590 57 57 ARG C C 173.928 0.02 1 591 57 57 ARG CA C 55.249 0.02 1 592 57 57 ARG CB C 34.414 0.02 1 593 57 57 ARG N N 113.177 0.05 1 594 57 57 ARG NE N 82.297 0.05 1 595 58 58 THR H H 8.426 0.01 1 596 58 58 THR HA H 4.338 0.01 1 597 58 58 THR HB H 4.075 0.01 1 598 58 58 THR HG2 H 1.076 0.01 1 599 58 58 THR C C 175.371 0.02 1 600 58 58 THR CA C 63.931 0.02 1 601 58 58 THR CB C 69.601 0.02 1 602 58 58 THR CG2 C 22.596 0.02 1 603 58 58 THR N N 119.214 0.05 1 604 59 59 ASN H H 9.800 0.01 1 605 59 59 ASN HA H 5.024 0.01 1 606 59 59 ASN HB2 H 2.137 0.01 2 607 59 59 ASN HB3 H 3.024 0.01 2 608 59 59 ASN HD21 H 6.884 0.01 2 609 59 59 ASN HD22 H 7.985 0.01 2 610 59 59 ASN C C 171.815 0.02 1 611 59 59 ASN CA C 53.091 0.02 1 612 59 59 ASN CB C 40.376 0.02 1 613 59 59 ASN N N 127.228 0.05 1 614 59 59 ASN ND2 N 111.466 0.05 1 615 60 60 VAL H H 9.124 0.01 1 616 60 60 VAL HA H 4.712 0.01 1 617 60 60 VAL HB H 1.653 0.01 1 618 60 60 VAL HG1 H 0.480 0.01 1 619 60 60 VAL HG2 H 0.248 0.01 1 620 60 60 VAL C C 173.387 0.02 1 621 60 60 VAL CA C 61.309 0.02 1 622 60 60 VAL CB C 33.183 0.02 1 623 60 60 VAL CG1 C 23.176 0.02 2 624 60 60 VAL CG2 C 22.504 0.02 2 625 60 60 VAL N N 126.597 0.05 1 626 61 61 VAL H H 8.616 0.01 1 627 61 61 VAL HA H 4.496 0.01 1 628 61 61 VAL HB H 1.268 0.01 1 629 61 61 VAL HG1 H 0.303 0.01 1 630 61 61 VAL HG2 H -0.259 0.01 1 631 61 61 VAL C C 174.014 0.02 1 632 61 61 VAL CA C 60.482 0.02 1 633 61 61 VAL CB C 34.692 0.02 1 634 61 61 VAL CG1 C 20.484 0.02 2 635 61 61 VAL CG2 C 20.210 0.02 2 636 61 61 VAL N N 126.298 0.05 1 637 62 62 LEU H H 7.724 0.01 1 638 62 62 LEU HA H 4.402 0.01 1 639 62 62 LEU HB2 H 0.383 0.01 2 640 62 62 LEU HB3 H 0.462 0.01 2 641 62 62 LEU HG H 0.338 0.01 1 642 62 62 LEU HD1 H 0.175 0.01 2 643 62 62 LEU HD2 H -0.106 0.01 2 644 62 62 LEU C C 174.039 0.02 1 645 62 62 LEU CA C 54.283 0.02 1 646 62 62 LEU CB C 43.855 0.02 1 647 62 62 LEU CD1 C 26.486 0.02 2 648 62 62 LEU CD2 C 25.611 0.02 2 649 62 62 LEU N N 127.508 0.05 1 650 63 63 THR H H 8.078 0.01 1 651 63 63 THR HA H 5.037 0.01 1 652 63 63 THR HB H 3.605 0.01 1 653 63 63 THR HG2 H 0.912 0.01 1 654 63 63 THR C C 174.028 0.02 1 655 63 63 THR CA C 61.193 0.02 1 656 63 63 THR CB C 70.374 0.02 1 657 63 63 THR CG2 C 19.572 0.02 1 658 63 63 THR N N 118.002 0.05 1 659 64 64 HIS H H 10.585 0.01 1 660 64 64 HIS HA H 5.030 0.01 1 661 64 64 HIS HB2 H 3.147 0.01 2 662 64 64 HIS HB3 H 3.270 0.01 2 663 64 64 HIS HD2 H 7.163 0.01 1 664 64 64 HIS HE1 H 7.706 0.01 1 665 64 64 HIS C C 176.138 0.02 1 666 64 64 HIS CA C 57.261 0.02 1 667 64 64 HIS CB C 28.622 0.02 1 668 64 64 HIS N N 127.898 0.05 1 669 65 65 GLN H H 9.298 0.01 1 670 65 65 GLN HA H 4.168 0.01 1 671 65 65 GLN HB2 H 2.233 0.01 2 672 65 65 GLN HB3 H 2.132 0.01 2 673 65 65 GLN HG2 H 2.581 0.01 2 674 65 65 GLN HG3 H 2.022 0.01 2 675 65 65 GLN HE21 H 7.052 0.01 2 676 65 65 GLN HE22 H 8.468 0.01 2 677 65 65 GLN C C 176.771 0.02 1 678 65 65 GLN CA C 57.647 0.02 1 679 65 65 GLN CB C 30.376 0.02 1 680 65 65 GLN N N 123.086 0.05 1 681 65 65 GLN NE2 N 114.247 0.05 1 682 66 66 GLU H H 8.944 0.01 1 683 66 66 GLU HA H 3.360 0.01 1 684 66 66 GLU HB2 H 1.857 0.01 2 685 66 66 GLU HB3 H 1.895 0.01 2 686 66 66 GLU HG2 H 2.143 0.01 2 687 66 66 GLU HG3 H 2.230 0.01 2 688 66 66 GLU C C 176.681 0.02 1 689 66 66 GLU CA C 59.825 0.02 1 690 66 66 GLU CB C 30.282 0.02 1 691 66 66 GLU N N 127.331 0.05 1 692 67 67 ASP H H 8.568 0.01 1 693 67 67 ASP HA H 4.707 0.01 1 694 67 67 ASP HB2 H 2.652 0.01 2 695 67 67 ASP HB3 H 2.718 0.01 2 696 67 67 ASP C C 175.814 0.02 1 697 67 67 ASP CA C 53.433 0.02 1 698 67 67 ASP CB C 40.877 0.02 1 699 67 67 ASP N N 116.548 0.05 1 700 68 68 TYR H H 7.150 0.01 1 701 68 68 TYR HA H 4.039 0.01 1 702 68 68 TYR HB2 H 3.085 0.01 2 703 68 68 TYR HB3 H 2.632 0.01 2 704 68 68 TYR HD1 H 6.801 0.01 3 705 68 68 TYR HD2 H 6.801 0.01 3 706 68 68 TYR HE1 H 6.666 0.01 3 707 68 68 TYR HE2 H 6.666 0.01 3 708 68 68 TYR C C 175.218 0.02 1 709 68 68 TYR CA C 61.232 0.02 1 710 68 68 TYR CB C 40.883 0.02 1 711 68 68 TYR CD1 C 133.761 0.02 3 712 68 68 TYR CD2 C 133.761 0.02 3 713 68 68 TYR CE1 C 118.687 0.02 3 714 68 68 TYR CE2 C 118.687 0.02 3 715 68 68 TYR N N 121.387 0.05 1 716 69 69 GLN H H 7.849 0.01 1 717 69 69 GLN HA H 4.254 0.01 1 718 69 69 GLN HB2 H 1.866 0.01 2 719 69 69 GLN HB3 H 1.734 0.01 2 720 69 69 GLN HG2 H 2.281 0.01 2 721 69 69 GLN HG3 H 2.398 0.01 2 722 69 69 GLN HE21 H 6.813 0.01 2 723 69 69 GLN HE22 H 7.396 0.01 2 724 69 69 GLN C C 173.737 0.02 1 725 69 69 GLN CA C 55.204 0.02 1 726 69 69 GLN CB C 30.918 0.02 1 727 69 69 GLN N N 126.624 0.05 1 728 69 69 GLN NE2 N 113.536 0.05 1 729 70 70 ALA H H 8.614 0.01 1 730 70 70 ALA HA H 4.410 0.01 1 731 70 70 ALA HB H 1.151 0.01 1 732 70 70 ALA C C 175.055 0.02 1 733 70 70 ALA CA C 51.831 0.02 1 734 70 70 ALA CB C 20.451 0.02 1 735 70 70 ALA N N 128.326 0.05 1 736 71 71 GLN H H 8.645 0.01 1 737 71 71 GLN HA H 4.016 0.01 1 738 71 71 GLN HB2 H 2.037 0.01 2 739 71 71 GLN HB3 H 2.037 0.01 2 740 71 71 GLN HG2 H 2.357 0.01 2 741 71 71 GLN HG3 H 2.357 0.01 2 742 71 71 GLN HE21 H 6.848 0.01 2 743 71 71 GLN HE22 H 7.549 0.01 2 744 71 71 GLN C C 177.522 0.02 1 745 71 71 GLN CA C 58.630 0.02 1 746 71 71 GLN CB C 28.484 0.02 1 747 71 71 GLN N N 122.682 0.05 1 748 71 71 GLN NE2 N 112.078 0.05 1 749 72 72 GLY H H 8.979 0.01 1 750 72 72 GLY HA2 H 4.261 0.01 2 751 72 72 GLY HA3 H 3.670 0.01 2 752 72 72 GLY C C 173.102 0.02 1 753 72 72 GLY CA C 46.136 0.02 1 754 72 72 GLY N N 112.467 0.05 1 755 73 73 ALA H H 7.989 0.01 1 756 73 73 ALA HA H 5.856 0.01 1 757 73 73 ALA HB H 1.167 0.01 1 758 73 73 ALA C C 175.855 0.02 1 759 73 73 ALA CA C 50.877 0.02 1 760 73 73 ALA CB C 21.495 0.02 1 761 73 73 ALA N N 123.340 0.05 1 762 74 74 VAL H H 8.836 0.01 1 763 74 74 VAL HA H 3.894 0.01 1 764 74 74 VAL HB H 1.629 0.01 1 765 74 74 VAL HG1 H 0.347 0.01 2 766 74 74 VAL HG2 H 0.532 0.01 2 767 74 74 VAL C C 174.293 0.02 1 768 74 74 VAL CA C 62.926 0.02 1 769 74 74 VAL CB C 33.045 0.02 1 770 74 74 VAL CG1 C 20.812 0.02 2 771 74 74 VAL CG2 C 20.787 0.02 2 772 74 74 VAL N N 123.259 0.05 1 773 75 75 VAL H H 8.476 0.01 1 774 75 75 VAL HA H 4.346 0.01 1 775 75 75 VAL HB H 1.917 0.01 1 776 75 75 VAL HG1 H 0.692 0.01 2 777 75 75 VAL HG2 H 0.839 0.01 2 778 75 75 VAL C C 176.068 0.02 1 779 75 75 VAL CA C 62.826 0.02 1 780 75 75 VAL CB C 32.770 0.02 1 781 75 75 VAL CG1 C 23.238 0.02 2 782 75 75 VAL CG2 C 23.495 0.02 2 783 75 75 VAL N N 127.970 0.05 1 784 76 76 VAL H H 8.626 0.01 1 785 76 76 VAL HA H 4.342 0.01 1 786 76 76 VAL HB H 2.103 0.01 1 787 76 76 VAL HG1 H 0.579 0.01 2 788 76 76 VAL HG2 H 0.401 0.01 2 789 76 76 VAL C C 175.187 0.02 1 790 76 76 VAL CA C 59.106 0.02 1 791 76 76 VAL CB C 36.404 0.02 1 792 76 76 VAL CG1 C 22.804 0.02 2 793 76 76 VAL CG2 C 19.720 0.02 2 794 76 76 VAL N N 120.491 0.05 1 795 77 77 HIS H H 8.758 0.01 1 796 77 77 HIS HA H 5.788 0.01 1 797 77 77 HIS HB2 H 3.099 0.01 2 798 77 77 HIS HB3 H 3.676 0.01 2 799 77 77 HIS HD2 H 7.370 0.01 1 800 77 77 HIS HE1 H 8.393 0.01 1 801 77 77 HIS C C 173.577 0.02 1 802 77 77 HIS CA C 54.638 0.02 1 803 77 77 HIS CB C 30.899 0.02 1 804 77 77 HIS N N 113.154 0.05 1 805 78 78 ASP H H 7.427 0.01 1 806 78 78 ASP HA H 4.836 0.01 1 807 78 78 ASP HB2 H 3.025 0.01 2 808 78 78 ASP HB3 H 3.227 0.01 2 809 78 78 ASP C C 174.634 0.02 1 810 78 78 ASP CA C 53.835 0.02 1 811 78 78 ASP CB C 43.542 0.02 1 812 78 78 ASP N N 113.767 0.05 1 813 79 79 VAL H H 8.489 0.01 1 814 79 79 VAL HA H 3.310 0.01 1 815 79 79 VAL HB H 1.785 0.01 1 816 79 79 VAL HG1 H 0.544 0.01 2 817 79 79 VAL HG2 H 0.544 0.01 2 818 79 79 VAL C C 178.184 0.02 1 819 79 79 VAL CA C 67.140 0.02 1 820 79 79 VAL CB C 32.567 0.02 1 821 79 79 VAL CG1 C 22.118 0.02 2 822 79 79 VAL CG2 C 23.096 0.02 2 823 79 79 VAL N N 118.351 0.05 1 824 80 80 ALA H H 8.390 0.01 1 825 80 80 ALA HA H 4.298 0.01 1 826 80 80 ALA HB H 1.491 0.01 1 827 80 80 ALA C C 181.130 0.02 1 828 80 80 ALA CA C 56.325 0.02 1 829 80 80 ALA CB C 18.247 0.02 1 830 80 80 ALA N N 122.976 0.05 1 831 81 81 ALA H H 8.457 0.01 1 832 81 81 ALA HA H 4.276 0.01 1 833 81 81 ALA HB H 1.616 0.01 1 834 81 81 ALA C C 181.604 0.02 1 835 81 81 ALA CA C 55.462 0.02 1 836 81 81 ALA CB C 19.977 0.02 1 837 81 81 ALA N N 120.940 0.05 1 838 82 82 VAL H H 7.729 0.01 1 839 82 82 VAL HA H 3.407 0.01 1 840 82 82 VAL HB H 2.445 0.01 1 841 82 82 VAL HG1 H 0.964 0.01 1 842 82 82 VAL HG2 H 0.603 0.01 1 843 82 82 VAL C C 177.548 0.02 1 844 82 82 VAL CA C 67.867 0.02 1 845 82 82 VAL CB C 31.361 0.02 1 846 82 82 VAL CG1 C 22.969 0.02 2 847 82 82 VAL CG2 C 24.893 0.02 2 848 82 82 VAL N N 120.172 0.05 1 849 83 83 PHE H H 7.569 0.01 1 850 83 83 PHE HA H 4.449 0.01 1 851 83 83 PHE HB2 H 2.950 0.01 2 852 83 83 PHE HB3 H 3.308 0.01 2 853 83 83 PHE HD1 H 7.346 0.01 3 854 83 83 PHE HD2 H 7.346 0.01 3 855 83 83 PHE HZ H 7.376 0.01 1 856 83 83 PHE C C 178.841 0.02 1 857 83 83 PHE CA C 62.796 0.02 1 858 83 83 PHE CB C 39.022 0.02 1 859 83 83 PHE CD1 C 132.164 0.02 3 860 83 83 PHE CD2 C 132.164 0.02 3 861 83 83 PHE N N 117.668 0.05 1 862 84 84 ALA H H 8.616 0.01 1 863 84 84 ALA HA H 4.198 0.01 1 864 84 84 ALA HB H 1.526 0.01 1 865 84 84 ALA C C 179.965 0.02 1 866 84 84 ALA CA C 55.913 0.02 1 867 84 84 ALA CB C 18.859 0.02 1 868 84 84 ALA N N 122.605 0.05 1 869 85 85 TYR H H 7.840 0.01 1 870 85 85 TYR HA H 4.078 0.01 1 871 85 85 TYR HB2 H 3.182 0.01 2 872 85 85 TYR HB3 H 3.106 0.01 2 873 85 85 TYR HD1 H 6.932 0.01 3 874 85 85 TYR HD2 H 6.932 0.01 3 875 85 85 TYR HE1 H 6.487 0.01 3 876 85 85 TYR HE2 H 6.487 0.01 3 877 85 85 TYR C C 179.000 0.02 1 878 85 85 TYR CA C 63.075 0.02 1 879 85 85 TYR CB C 38.866 0.02 1 880 85 85 TYR CD1 C 133.466 0.02 3 881 85 85 TYR CD2 C 133.466 0.02 3 882 85 85 TYR CE1 C 118.643 0.02 3 883 85 85 TYR CE2 C 118.643 0.02 3 884 85 85 TYR N N 120.294 0.05 1 885 86 86 ALA H H 8.815 0.01 1 886 86 86 ALA HA H 3.896 0.01 1 887 86 86 ALA HB H 1.683 0.01 1 888 86 86 ALA C C 180.689 0.02 1 889 86 86 ALA CA C 56.517 0.02 1 890 86 86 ALA CB C 18.884 0.02 1 891 86 86 ALA N N 122.826 0.05 1 892 87 87 LYS H H 8.138 0.01 1 893 87 87 LYS HA H 4.028 0.01 1 894 87 87 LYS HB2 H 1.940 0.01 2 895 87 87 LYS HB3 H 1.976 0.01 2 896 87 87 LYS HG2 H 1.667 0.01 2 897 87 87 LYS HG3 H 1.651 0.01 2 898 87 87 LYS HD2 H 1.521 0.01 2 899 87 87 LYS C C 178.292 0.02 1 900 87 87 LYS CA C 59.439 0.02 1 901 87 87 LYS CB C 33.288 0.02 1 902 87 87 LYS N N 117.704 0.05 1 903 88 88 GLN H H 7.244 0.01 1 904 88 88 GLN HA H 4.050 0.01 1 905 88 88 GLN HB2 H 1.831 0.01 2 906 88 88 GLN HB3 H 1.931 0.01 2 907 88 88 GLN HG2 H 2.275 0.01 2 908 88 88 GLN HG3 H 2.416 0.01 2 909 88 88 GLN HE21 H 6.858 0.01 2 910 88 88 GLN HE22 H 7.362 0.01 2 911 88 88 GLN C C 174.835 0.02 1 912 88 88 GLN CA C 56.582 0.02 1 913 88 88 GLN CB C 29.710 0.02 1 914 88 88 GLN N N 114.758 0.05 1 915 88 88 GLN NE2 N 112.038 0.05 1 916 89 89 HIS H H 7.511 0.01 1 917 89 89 HIS HA H 4.741 0.01 1 918 89 89 HIS HB2 H 2.614 0.01 2 919 89 89 HIS HB3 H 3.451 0.01 2 920 89 89 HIS HD2 H 6.476 0.01 1 921 89 89 HIS CA C 54.645 0.02 1 922 89 89 HIS CB C 29.925 0.02 1 923 89 89 HIS N N 117.707 0.05 1 924 90 90 PRO HB2 H 2.195 0.01 2 925 90 90 PRO HB3 H 2.060 0.01 2 926 90 90 PRO HG2 H 1.955 0.01 2 927 90 90 PRO HG3 H 1.833 0.01 2 928 90 90 PRO HD2 H 3.448 0.01 2 929 90 90 PRO HD3 H 3.274 0.01 2 930 90 90 PRO C C 176.539 0.02 1 931 90 90 PRO CA C 65.300 0.02 1 932 90 90 PRO CB C 32.536 0.02 1 933 90 90 PRO CD C 50.974 0.02 1 934 91 91 ASP H H 8.888 0.01 1 935 91 91 ASP HA H 4.487 0.01 1 936 91 91 ASP HB2 H 2.681 0.01 2 937 91 91 ASP HB3 H 2.704 0.01 2 938 91 91 ASP C C 175.576 0.02 1 939 91 91 ASP CA C 54.877 0.02 1 940 91 91 ASP CB C 40.708 0.02 1 941 91 91 ASP N N 116.918 0.05 1 942 92 92 GLN H H 7.820 0.01 1 943 92 92 GLN HA H 4.784 0.01 1 944 92 92 GLN HB2 H 2.186 0.01 2 945 92 92 GLN HB3 H 2.024 0.01 2 946 92 92 GLN HG2 H 2.330 0.01 2 947 92 92 GLN HE21 H 6.923 0.01 2 948 92 92 GLN HE22 H 6.150 0.01 2 949 92 92 GLN C C 174.795 0.02 1 950 92 92 GLN CA C 55.403 0.02 1 951 92 92 GLN CB C 34.447 0.02 1 952 92 92 GLN N N 118.982 0.05 1 953 92 92 GLN NE2 N 108.285 0.05 1 954 93 93 GLU H H 8.476 0.01 1 955 93 93 GLU HA H 4.301 0.01 1 956 93 93 GLU HB2 H 1.743 0.01 2 957 93 93 GLU HB3 H 2.029 0.01 2 958 93 93 GLU C C 174.521 0.02 1 959 93 93 GLU CA C 56.583 0.02 1 960 93 93 GLU CB C 32.355 0.02 1 961 93 93 GLU N N 121.960 0.05 1 962 94 94 LEU H H 8.605 0.01 1 963 94 94 LEU HA H 4.924 0.01 1 964 94 94 LEU HB2 H 1.733 0.01 2 965 94 94 LEU HB3 H 1.500 0.01 2 966 94 94 LEU HG H 1.372 0.01 1 967 94 94 LEU HD1 H 0.725 0.01 3 968 94 94 LEU HD2 H 0.725 0.01 3 969 94 94 LEU C C 175.800 0.02 1 970 94 94 LEU CA C 55.212 0.02 1 971 94 94 LEU CB C 45.588 0.02 1 972 94 94 LEU CG C 28.071 0.02 1 973 94 94 LEU CD1 C 26.042 0.02 3 974 94 94 LEU CD2 C 26.042 0.02 3 975 94 94 LEU N N 123.033 0.05 1 976 95 95 VAL H H 9.392 0.01 1 977 95 95 VAL HA H 4.663 0.01 1 978 95 95 VAL HB H 1.829 0.01 1 979 95 95 VAL HG1 H 0.773 0.01 2 980 95 95 VAL HG2 H 0.845 0.01 2 981 95 95 VAL C C 172.633 0.02 1 982 95 95 VAL CA C 61.599 0.02 1 983 95 95 VAL CB C 35.290 0.02 1 984 95 95 VAL CG1 C 22.446 0.02 2 985 95 95 VAL CG2 C 22.601 0.02 2 986 95 95 VAL N N 125.998 0.05 1 987 96 96 ILE H H 9.824 0.01 1 988 96 96 ILE HA H 4.167 0.01 1 989 96 96 ILE HB H 2.605 0.01 1 990 96 96 ILE HG12 H 0.821 0.01 2 991 96 96 ILE HG13 H 1.473 0.01 2 992 96 96 ILE HG2 H 0.351 0.01 1 993 96 96 ILE HD1 H -0.281 0.01 1 994 96 96 ILE C C 175.102 0.02 1 995 96 96 ILE CA C 59.911 0.02 1 996 96 96 ILE CB C 35.578 0.02 1 997 96 96 ILE CG1 C 27.517 0.02 1 998 96 96 ILE CG2 C 20.672 0.02 1 999 96 96 ILE CD1 C 9.190 0.02 1 1000 96 96 ILE N N 128.577 0.05 1 1001 97 97 ALA H H 9.241 0.01 1 1002 97 97 ALA HA H 5.371 0.01 1 1003 97 97 ALA HB H 1.499 0.01 1 1004 97 97 ALA CA C 51.619 0.02 1 1005 97 97 ALA CB C 20.528 0.02 1 1006 97 97 ALA N N 130.014 0.05 1 1007 98 98 GLY H H 5.775 0.01 1 1008 98 98 GLY HA2 H 4.034 0.01 2 1009 98 98 GLY HA3 H 1.901 0.01 2 1010 98 98 GLY C C 173.401 0.02 1 1011 98 98 GLY CA C 43.143 0.02 1 1012 98 98 GLY N N 101.289 0.05 1 1013 99 99 GLY H H 7.798 0.01 1 1014 99 99 GLY HA2 H 3.408 0.01 2 1015 99 99 GLY HA3 H 3.800 0.01 2 1016 99 99 GLY C C 173.932 0.02 1 1017 99 99 GLY CA C 46.957 0.02 1 1018 99 99 GLY N N 110.696 0.05 1 1019 100 100 ALA H H 6.783 0.01 1 1020 100 100 ALA HA H 3.948 0.01 1 1021 100 100 ALA HB H 1.465 0.01 1 1022 100 100 ALA C C 179.568 0.02 1 1023 100 100 ALA CA C 57.394 0.02 1 1024 100 100 ALA CB C 18.956 0.02 1 1025 100 100 ALA N N 122.668 0.05 1 1026 101 101 GLN H H 9.399 0.01 1 1027 101 101 GLN HA H 4.055 0.01 1 1028 101 101 GLN HB2 H 2.318 0.01 2 1029 101 101 GLN HB3 H 2.579 0.01 2 1030 101 101 GLN HG2 H 3.004 0.01 2 1031 101 101 GLN HG3 H 2.381 0.01 2 1032 101 101 GLN HE21 H 6.994 0.01 2 1033 101 101 GLN HE22 H 7.508 0.01 2 1034 101 101 GLN C C 179.846 0.02 1 1035 101 101 GLN CA C 61.083 0.02 1 1036 101 101 GLN CB C 28.863 0.02 1 1037 101 101 GLN CG C 35.171 0.02 1 1038 101 101 GLN N N 119.335 0.05 1 1039 101 101 GLN NE2 N 110.725 0.05 1 1040 102 102 ILE H H 7.102 0.01 1 1041 102 102 ILE HA H 3.668 0.01 1 1042 102 102 ILE HB H 1.333 0.01 1 1043 102 102 ILE HG12 H 0.619 0.01 2 1044 102 102 ILE HG13 H 1.371 0.01 2 1045 102 102 ILE HG2 H 0.395 0.01 1 1046 102 102 ILE HD1 H 0.016 0.01 1 1047 102 102 ILE C C 177.980 0.02 1 1048 102 102 ILE CA C 63.435 0.02 1 1049 102 102 ILE CB C 37.002 0.02 1 1050 102 102 ILE CG1 C 32.605 0.02 1 1051 102 102 ILE CG2 C 21.399 0.02 1 1052 102 102 ILE CD1 C 13.052 0.02 1 1053 102 102 ILE N N 125.085 0.05 1 1054 103 103 PHE H H 8.451 0.01 1 1055 103 103 PHE HA H 4.058 0.01 1 1056 103 103 PHE HB2 H 2.711 0.01 2 1057 103 103 PHE HB3 H 2.491 0.01 2 1058 103 103 PHE HD1 H 5.773 0.01 3 1059 103 103 PHE HD2 H 5.773 0.01 3 1060 103 103 PHE HE1 H 6.835 0.01 3 1061 103 103 PHE HE2 H 6.835 0.01 3 1062 103 103 PHE C C 178.467 0.02 1 1063 103 103 PHE CA C 60.144 0.02 1 1064 103 103 PHE CB C 37.652 0.02 1 1065 103 103 PHE N N 121.159 0.05 1 1066 104 104 THR H H 8.260 0.01 1 1067 104 104 THR HA H 3.725 0.01 1 1068 104 104 THR HB H 4.467 0.01 1 1069 104 104 THR HG2 H 1.216 0.01 1 1070 104 104 THR C C 176.517 0.02 1 1071 104 104 THR CA C 68.602 0.02 1 1072 104 104 THR CB C 69.320 0.02 1 1073 104 104 THR CG2 C 22.666 0.02 1 1074 104 104 THR N N 115.203 0.05 1 1075 105 105 ALA H H 7.667 0.01 1 1076 105 105 ALA HA H 4.065 0.01 1 1077 105 105 ALA HB H 1.309 0.01 1 1078 105 105 ALA C C 178.619 0.02 1 1079 105 105 ALA CA C 55.473 0.02 1 1080 105 105 ALA CB C 18.276 0.02 1 1081 105 105 ALA N N 122.960 0.05 1 1082 106 106 PHE H H 7.549 0.01 1 1083 106 106 PHE HA H 4.883 0.01 1 1084 106 106 PHE HB2 H 3.835 0.01 2 1085 106 106 PHE HB3 H 2.919 0.01 2 1086 106 106 PHE HD1 H 7.564 0.01 3 1087 106 106 PHE HD2 H 7.564 0.01 3 1088 106 106 PHE HE1 H 6.612 0.01 3 1089 106 106 PHE HE2 H 6.612 0.01 3 1090 106 106 PHE HZ H 6.709 0.01 1 1091 106 106 PHE C C 176.931 0.02 1 1092 106 106 PHE CA C 60.246 0.02 1 1093 106 106 PHE CB C 42.691 0.02 1 1094 106 106 PHE CD1 C 133.493 0.02 3 1095 106 106 PHE CD2 C 133.493 0.02 3 1096 106 106 PHE CE1 C 131.673 0.02 3 1097 106 106 PHE CE2 C 131.673 0.02 3 1098 106 106 PHE N N 112.630 0.05 1 1099 107 107 LYS H H 7.510 0.01 1 1100 107 107 LYS HA H 4.038 0.01 1 1101 107 107 LYS HB2 H 1.927 0.01 2 1102 107 107 LYS HB3 H 2.076 0.01 2 1103 107 107 LYS HG2 H 1.587 0.01 2 1104 107 107 LYS HG3 H 1.302 0.01 2 1105 107 107 LYS HD2 H 1.770 0.01 2 1106 107 107 LYS C C 176.156 0.02 1 1107 107 107 LYS CA C 61.320 0.02 1 1108 107 107 LYS CB C 32.685 0.02 1 1109 107 107 LYS N N 120.464 0.05 1 1110 108 108 ASP H H 8.626 0.01 1 1111 108 108 ASP HA H 4.773 0.01 1 1112 108 108 ASP HB2 H 2.473 0.01 2 1113 108 108 ASP HB3 H 2.786 0.01 2 1114 108 108 ASP C C 176.257 0.02 1 1115 108 108 ASP CA C 57.130 0.02 1 1116 108 108 ASP CB C 41.410 0.02 1 1117 108 108 ASP N N 118.370 0.05 1 1118 109 109 ASP H H 7.980 0.01 1 1119 109 109 ASP HA H 4.838 0.01 1 1120 109 109 ASP HB2 H 2.626 0.01 2 1121 109 109 ASP HB3 H 3.104 0.01 2 1122 109 109 ASP C C 175.002 0.02 1 1123 109 109 ASP CA C 55.481 0.02 1 1124 109 109 ASP CB C 45.431 0.02 1 1125 109 109 ASP N N 117.953 0.05 1 1126 110 110 VAL H H 6.938 0.01 1 1127 110 110 VAL HA H 3.870 0.01 1 1128 110 110 VAL HB H 1.205 0.01 1 1129 110 110 VAL HG1 H 0.332 0.01 2 1130 110 110 VAL HG2 H 0.332 0.01 2 1131 110 110 VAL C C 173.695 0.02 1 1132 110 110 VAL CA C 62.293 0.02 1 1133 110 110 VAL CB C 33.568 0.02 1 1134 110 110 VAL CG1 C 18.805 0.02 2 1135 110 110 VAL CG2 C 18.805 0.02 2 1136 110 110 VAL N N 117.074 0.05 1 1137 111 111 ASP H H 8.842 0.01 1 1138 111 111 ASP HA H 4.931 0.01 1 1139 111 111 ASP HB2 H 2.732 0.01 2 1140 111 111 ASP HB3 H 3.029 0.01 2 1141 111 111 ASP C C 175.796 0.02 1 1142 111 111 ASP CA C 55.417 0.02 1 1143 111 111 ASP CB C 44.577 0.02 1 1144 111 111 ASP N N 121.884 0.05 1 1145 112 112 THR H H 7.761 0.01 1 1146 112 112 THR HA H 5.512 0.01 1 1147 112 112 THR HB H 3.840 0.01 1 1148 112 112 THR HG2 H 1.344 0.01 1 1149 112 112 THR C C 172.027 0.02 1 1150 112 112 THR CA C 62.700 0.02 1 1151 112 112 THR CB C 74.041 0.02 1 1152 112 112 THR CG2 C 22.127 0.02 1 1153 112 112 THR N N 117.752 0.05 1 1154 113 113 LEU H H 9.566 0.01 1 1155 113 113 LEU HA H 4.934 0.01 1 1156 113 113 LEU HB2 H 1.333 0.01 2 1157 113 113 LEU HB3 H 1.821 0.01 2 1158 113 113 LEU HG H 0.858 0.01 1 1159 113 113 LEU HD1 H 0.208 0.01 1 1160 113 113 LEU HD2 H -1.028 0.01 1 1161 113 113 LEU C C 174.260 0.02 1 1162 113 113 LEU CA C 54.237 0.02 1 1163 113 113 LEU CB C 42.049 0.02 1 1164 113 113 LEU CG C 27.422 0.02 1 1165 113 113 LEU CD1 C 23.572 0.02 2 1166 113 113 LEU CD2 C 25.053 0.02 2 1167 113 113 LEU N N 125.334 0.05 1 1168 114 114 LEU H H 9.241 0.01 1 1169 114 114 LEU HA H 5.176 0.01 1 1170 114 114 LEU HB2 H 1.275 0.01 2 1171 114 114 LEU HB3 H 1.670 0.01 2 1172 114 114 LEU HG H 1.654 0.01 1 1173 114 114 LEU HD1 H 0.880 0.01 2 1174 114 114 LEU HD2 H 0.988 0.01 2 1175 114 114 LEU C C 174.291 0.02 1 1176 114 114 LEU CA C 54.472 0.02 1 1177 114 114 LEU CB C 42.397 0.02 1 1178 114 114 LEU CG C 27.576 0.02 1 1179 114 114 LEU CD1 C 26.944 0.02 2 1180 114 114 LEU CD2 C 25.904 0.02 2 1181 114 114 LEU N N 126.450 0.05 1 1182 115 115 VAL H H 8.021 0.01 1 1183 115 115 VAL HA H 4.438 0.01 1 1184 115 115 VAL HB H 0.929 0.01 1 1185 115 115 VAL HG1 H 0.488 0.01 1 1186 115 115 VAL HG2 H -0.033 0.01 1 1187 115 115 VAL C C 174.772 0.02 1 1188 115 115 VAL CA C 59.581 0.02 1 1189 115 115 VAL CB C 35.681 0.02 1 1190 115 115 VAL CG1 C 20.911 0.02 2 1191 115 115 VAL CG2 C 22.768 0.02 2 1192 115 115 VAL N N 121.749 0.05 1 1193 116 116 THR H H 8.542 0.01 1 1194 116 116 THR HA H 4.902 0.01 1 1195 116 116 THR HB H 3.948 0.01 1 1196 116 116 THR HG2 H 0.517 0.01 1 1197 116 116 THR C C 173.241 0.02 1 1198 116 116 THR CA C 61.535 0.02 1 1199 116 116 THR CB C 69.346 0.02 1 1200 116 116 THR CG2 C 22.585 0.02 1 1201 116 116 THR N N 124.255 0.05 1 1202 117 117 ARG H H 9.252 0.01 1 1203 117 117 ARG HA H 4.817 0.01 1 1204 117 117 ARG HB2 H 1.726 0.01 2 1205 117 117 ARG HB3 H 1.389 0.01 2 1206 117 117 ARG HG2 H 1.688 0.01 2 1207 117 117 ARG HD2 H 2.359 0.01 2 1208 117 117 ARG HD3 H 2.201 0.01 2 1209 117 117 ARG HE H 8.508 0.01 1 1210 117 117 ARG C C 176.243 0.02 1 1211 117 117 ARG CA C 55.182 0.02 1 1212 117 117 ARG CB C 32.256 0.02 1 1213 117 117 ARG N N 126.452 0.05 1 1214 117 117 ARG NE N 83.090 0.05 1 1215 118 118 LEU H H 9.212 0.01 1 1216 118 118 LEU HA H 4.604 0.01 1 1217 118 118 LEU HB2 H 1.756 0.01 2 1218 118 118 LEU HB3 H 0.955 0.01 2 1219 118 118 LEU HG H 0.793 0.01 1 1220 118 118 LEU HD1 H -0.332 0.01 2 1221 118 118 LEU HD2 H -0.511 0.01 2 1222 118 118 LEU C C 177.137 0.02 1 1223 118 118 LEU CA C 57.082 0.02 1 1224 118 118 LEU CB C 42.998 0.02 1 1225 118 118 LEU CG C 32.063 0.02 1 1226 118 118 LEU CD1 C 24.103 0.02 2 1227 118 118 LEU CD2 C 26.329 0.02 2 1228 118 118 LEU N N 129.338 0.05 1 1229 119 119 ALA H H 8.226 0.01 1 1230 119 119 ALA HA H 3.982 0.01 1 1231 119 119 ALA HB H 1.350 0.01 1 1232 119 119 ALA C C 179.835 0.02 1 1233 119 119 ALA CA C 54.605 0.02 1 1234 119 119 ALA CB C 20.259 0.02 1 1235 119 119 ALA N N 121.269 0.05 1 1236 120 120 GLY H H 8.135 0.01 1 1237 120 120 GLY HA2 H 4.119 0.01 2 1238 120 120 GLY HA3 H 3.497 0.01 2 1239 120 120 GLY C C 170.323 0.02 1 1240 120 120 GLY CA C 45.238 0.02 1 1241 120 120 GLY N N 103.270 0.05 1 1242 121 121 SER H H 7.646 0.01 1 1243 121 121 SER HA H 4.987 0.01 1 1244 121 121 SER HB3 H 3.511 0.01 2 1245 121 121 SER C C 174.063 0.02 1 1246 121 121 SER CA C 57.132 0.02 1 1247 121 121 SER CB C 65.356 0.02 1 1248 121 121 SER N N 111.442 0.05 1 1249 122 122 PHE H H 9.646 0.01 1 1250 122 122 PHE HA H 4.747 0.01 1 1251 122 122 PHE HB2 H 2.877 0.01 2 1252 122 122 PHE HB3 H 3.353 0.01 2 1253 122 122 PHE HD1 H 7.536 0.01 3 1254 122 122 PHE HD2 H 7.536 0.01 3 1255 122 122 PHE HE1 H 8.613 0.01 3 1256 122 122 PHE HE2 H 8.613 0.01 3 1257 122 122 PHE C C 173.808 0.02 1 1258 122 122 PHE CA C 57.444 0.02 1 1259 122 122 PHE CB C 42.911 0.02 1 1260 122 122 PHE CD1 C 133.561 0.02 3 1261 122 122 PHE CD2 C 133.561 0.02 3 1262 122 122 PHE N N 126.406 0.05 1 1263 123 123 GLU H H 8.244 0.01 1 1264 123 123 GLU HA H 4.664 0.01 1 1265 123 123 GLU HB2 H 1.929 0.01 2 1266 123 123 GLU HB3 H 2.014 0.01 2 1267 123 123 GLU HG2 H 2.332 0.01 2 1268 123 123 GLU HG3 H 2.217 0.01 2 1269 123 123 GLU C C 176.220 0.02 1 1270 123 123 GLU CA C 56.035 0.02 1 1271 123 123 GLU CB C 32.232 0.02 1 1272 123 123 GLU N N 119.313 0.05 1 1273 124 124 GLY H H 8.439 0.01 1 1274 124 124 GLY HA2 H 4.162 0.01 2 1275 124 124 GLY HA3 H 4.050 0.01 2 1276 124 124 GLY C C 171.946 0.02 1 1277 124 124 GLY CA C 47.293 0.02 1 1278 124 124 GLY N N 107.570 0.05 1 1279 125 125 ASP H H 8.490 0.01 1 1280 125 125 ASP HA H 4.918 0.01 1 1281 125 125 ASP C C 176.192 0.02 1 1282 125 125 ASP CA C 53.910 0.02 1 1283 125 125 ASP CB C 44.483 0.02 1 1284 125 125 ASP N N 115.285 0.05 1 1285 126 126 THR H H 7.671 0.01 1 1286 126 126 THR HA H 4.739 0.01 1 1287 126 126 THR HB H 3.589 0.01 1 1288 126 126 THR HG2 H 1.212 0.01 1 1289 126 126 THR C C 172.552 0.02 1 1290 126 126 THR CA C 63.245 0.02 1 1291 126 126 THR CB C 73.315 0.02 1 1292 126 126 THR CG2 C 21.659 0.02 1 1293 126 126 THR N N 117.122 0.05 1 1294 127 127 LYS H H 9.123 0.01 1 1295 127 127 LYS HA H 5.022 0.01 1 1296 127 127 LYS HB2 H 1.652 0.01 2 1297 127 127 LYS HB3 H 1.899 0.01 2 1298 127 127 LYS HG2 H 1.234 0.01 2 1299 127 127 LYS HG3 H 1.216 0.01 2 1300 127 127 LYS C C 175.244 0.02 1 1301 127 127 LYS CA C 55.606 0.02 1 1302 127 127 LYS CB C 36.101 0.02 1 1303 127 127 LYS N N 128.995 0.05 1 1304 128 128 MET H H 9.071 0.01 1 1305 128 128 MET HA H 4.145 0.01 1 1306 128 128 MET HB2 H 1.318 0.01 2 1307 128 128 MET HB3 H 1.907 0.01 2 1308 128 128 MET HG2 H 2.845 0.01 2 1309 128 128 MET HG3 H 2.192 0.01 2 1310 128 128 MET HE H -0.315 0.01 1 1311 128 128 MET C C 175.674 0.02 1 1312 128 128 MET CA C 55.159 0.02 1 1313 128 128 MET CB C 30.739 0.02 1 1314 128 128 MET CG C 33.124 0.02 1 1315 128 128 MET CE C 15.520 0.02 1 1316 128 128 MET N N 119.850 0.05 1 1317 129 129 ILE H H 7.226 0.01 1 1318 129 129 ILE HA H 4.341 0.01 1 1319 129 129 ILE HB H 1.917 0.01 1 1320 129 129 ILE HG12 H 1.237 0.01 2 1321 129 129 ILE HG13 H 0.665 0.01 2 1322 129 129 ILE HG2 H 1.089 0.01 1 1323 129 129 ILE HD1 H 0.731 0.01 1 1324 129 129 ILE CA C 60.550 0.02 1 1325 129 129 ILE CG2 C 20.977 0.02 1 1326 129 129 ILE CD1 C 16.011 0.02 1 1327 129 129 ILE N N 118.281 0.05 1 1328 130 130 PRO HA H 4.449 0.01 1 1329 130 130 PRO HB2 H 1.817 0.01 2 1330 130 130 PRO HB3 H 2.269 0.01 2 1331 130 130 PRO HD2 H 3.834 0.01 2 1332 130 130 PRO HD3 H 3.584 0.01 2 1333 130 130 PRO C C 176.139 0.02 1 1334 130 130 PRO CA C 64.087 0.02 1 1335 130 130 PRO CB C 32.253 0.02 1 1336 130 130 PRO CD C 51.211 0.02 1 1337 131 131 LEU H H 7.511 0.01 1 1338 131 131 LEU HA H 4.304 0.01 1 1339 131 131 LEU HB2 H 0.193 0.01 2 1340 131 131 LEU HB3 H 0.467 0.01 2 1341 131 131 LEU HG H 1.167 0.01 1 1342 131 131 LEU HD1 H -0.102 0.01 1 1343 131 131 LEU HD2 H 0.362 0.01 1 1344 131 131 LEU C C 175.804 0.02 1 1345 131 131 LEU CA C 53.695 0.02 1 1346 131 131 LEU CB C 45.728 0.02 1 1347 131 131 LEU CG C 26.643 0.02 1 1348 131 131 LEU CD1 C 27.680 0.02 2 1349 131 131 LEU CD2 C 24.099 0.02 2 1350 131 131 LEU N N 122.439 0.05 1 1351 132 132 ASN H H 8.872 0.01 1 1352 132 132 ASN HA H 4.952 0.01 1 1353 132 132 ASN HB2 H 2.668 0.01 2 1354 132 132 ASN HB3 H 3.002 0.01 2 1355 132 132 ASN HD21 H 6.915 0.01 2 1356 132 132 ASN HD22 H 7.619 0.01 2 1357 132 132 ASN C C 175.929 0.02 1 1358 132 132 ASN CA C 51.941 0.02 1 1359 132 132 ASN CB C 36.718 0.02 1 1360 132 132 ASN N N 119.022 0.05 1 1361 132 132 ASN ND2 N 112.550 0.05 1 1362 133 133 TRP H H 7.845 0.01 1 1363 133 133 TRP HA H 3.711 0.01 1 1364 133 133 TRP HB2 H 2.922 0.01 2 1365 133 133 TRP HB3 H 3.163 0.01 2 1366 133 133 TRP HD1 H 7.378 0.01 1 1367 133 133 TRP HE1 H 9.986 0.01 1 1368 133 133 TRP HE3 H 5.645 0.01 1 1369 133 133 TRP HZ2 H 7.556 0.01 1 1370 133 133 TRP HZ3 H 4.434 0.01 1 1371 133 133 TRP HH2 H 6.571 0.01 1 1372 133 133 TRP C C 177.438 0.02 1 1373 133 133 TRP CA C 62.072 0.02 1 1374 133 133 TRP CB C 29.300 0.02 1 1375 133 133 TRP N N 123.936 0.05 1 1376 134 134 ASP H H 8.250 0.01 1 1377 134 134 ASP HA H 4.730 0.01 1 1378 134 134 ASP HB2 H 2.807 0.01 2 1379 134 134 ASP C C 176.710 0.02 1 1380 134 134 ASP CA C 56.583 0.02 1 1381 134 134 ASP CB C 41.567 0.02 1 1382 134 134 ASP N N 115.401 0.05 1 1383 135 135 ASP H H 7.999 0.01 1 1384 135 135 ASP HA H 4.712 0.01 1 1385 135 135 ASP HB2 H 2.738 0.01 2 1386 135 135 ASP HB3 H 2.479 0.01 2 1387 135 135 ASP C C 174.549 0.02 1 1388 135 135 ASP CA C 55.492 0.02 1 1389 135 135 ASP CB C 41.513 0.02 1 1390 135 135 ASP N N 117.753 0.05 1 1391 136 136 PHE H H 8.288 0.01 1 1392 136 136 PHE HA H 5.153 0.01 1 1393 136 136 PHE HB2 H 3.213 0.01 2 1394 136 136 PHE HB3 H 3.288 0.01 2 1395 136 136 PHE HD1 H 6.903 0.01 . 1396 136 136 PHE HD2 H 6.903 0.01 . 1397 136 136 PHE HE1 H 6.818 0.01 3 1398 136 136 PHE HE2 H 6.818 0.01 3 1399 136 136 PHE HZ H 7.465 0.01 1 1400 136 136 PHE C C 173.807 0.02 1 1401 136 136 PHE CA C 57.940 0.02 1 1402 136 136 PHE CB C 45.566 0.02 1 1403 136 136 PHE N N 118.502 0.05 1 1404 137 137 THR H H 9.343 0.01 1 1405 137 137 THR HA H 4.798 0.01 1 1406 137 137 THR HB H 3.929 0.01 1 1407 137 137 THR HG2 H 1.148 0.01 1 1408 137 137 THR C C 172.962 0.02 1 1409 137 137 THR CA C 61.279 0.02 1 1410 137 137 THR CB C 72.163 0.02 1 1411 137 137 THR N N 115.255 0.05 1 1412 138 138 LYS H H 8.652 0.01 1 1413 138 138 LYS HA H 3.552 0.01 1 1414 138 138 LYS HB2 H -0.880 0.01 2 1415 138 138 LYS HB3 H 1.061 0.01 2 1416 138 138 LYS HG2 H 0.536 0.01 2 1417 138 138 LYS HG3 H 0.054 0.01 2 1418 138 138 LYS HD2 H 1.252 0.01 2 1419 138 138 LYS HD3 H 1.135 0.01 2 1420 138 138 LYS HE2 H 2.597 0.01 2 1421 138 138 LYS HE3 H 2.472 0.01 2 1422 138 138 LYS C C 176.295 0.02 1 1423 138 138 LYS CA C 57.829 0.02 1 1424 138 138 LYS CB C 30.331 0.02 1 1425 138 138 LYS CG C 24.895 0.02 1 1426 138 138 LYS CD C 29.831 0.02 1 1427 138 138 LYS CE C 41.781 0.02 1 1428 138 138 LYS N N 131.155 0.05 1 1429 139 139 VAL H H 9.176 0.01 1 1430 139 139 VAL HA H 4.191 0.01 1 1431 139 139 VAL HB H 2.094 0.01 1 1432 139 139 VAL HG1 H 0.865 0.01 2 1433 139 139 VAL HG2 H 0.865 0.01 2 1434 139 139 VAL C C 176.093 0.02 1 1435 139 139 VAL CA C 63.150 0.02 1 1436 139 139 VAL CB C 33.516 0.02 1 1437 139 139 VAL CG1 C 22.118 0.02 2 1438 139 139 VAL CG2 C 20.703 0.02 2 1439 139 139 VAL N N 125.855 0.05 1 1440 140 140 SER H H 7.445 0.01 1 1441 140 140 SER HA H 4.558 0.01 1 1442 140 140 SER HB2 H 3.667 0.01 2 1443 140 140 SER HB3 H 3.782 0.01 2 1444 140 140 SER C C 172.499 0.02 1 1445 140 140 SER CA C 58.545 0.02 1 1446 140 140 SER CB C 65.961 0.02 1 1447 140 140 SER N N 113.039 0.05 1 1448 141 141 SER H H 8.096 0.01 1 1449 141 141 SER HA H 5.274 0.01 1 1450 141 141 SER HB2 H 3.393 0.01 2 1451 141 141 SER HB3 H 3.542 0.01 2 1452 141 141 SER C C 173.054 0.02 1 1453 141 141 SER CA C 58.331 0.02 1 1454 141 141 SER CB C 65.336 0.02 1 1455 141 141 SER N N 114.304 0.05 1 1456 142 142 ARG H H 8.614 0.01 1 1457 142 142 ARG HA H 4.688 0.01 1 1458 142 142 ARG HB2 H 1.895 0.01 2 1459 142 142 ARG HB3 H 1.856 0.01 2 1460 142 142 ARG HG2 H 1.521 0.01 2 1461 142 142 ARG HG3 H 1.611 0.01 2 1462 142 142 ARG HD2 H 3.301 0.01 2 1463 142 142 ARG HD3 H 3.144 0.01 2 1464 142 142 ARG HE H 7.305 0.01 1 1465 142 142 ARG C C 173.934 0.02 1 1466 142 142 ARG CA C 56.682 0.02 1 1467 142 142 ARG CB C 34.717 0.02 1 1468 142 142 ARG CG C 28.515 0.02 1 1469 142 142 ARG N N 126.257 0.05 1 1470 142 142 ARG NE N 121.894 0.05 1 1471 143 143 THR H H 9.123 0.01 1 1472 143 143 THR HA H 4.707 0.01 1 1473 143 143 THR HB H 3.730 0.01 1 1474 143 143 THR HG1 H 7.604 0.01 1 1475 143 143 THR HG2 H 0.818 0.01 1 1476 143 143 THR C C 173.206 0.02 1 1477 143 143 THR CA C 63.639 0.02 1 1478 143 143 THR CB C 71.410 0.02 1 1479 143 143 THR CG2 C 22.061 0.02 1 1480 143 143 THR N N 123.734 0.05 1 1481 144 144 VAL H H 9.139 0.01 1 1482 144 144 VAL HA H 3.922 0.01 1 1483 144 144 VAL HB H 0.622 0.01 1 1484 144 144 VAL HG1 H 0.798 0.01 2 1485 144 144 VAL HG2 H 0.798 0.01 2 1486 144 144 VAL C C 174.224 0.02 1 1487 144 144 VAL CA C 62.313 0.02 1 1488 144 144 VAL CB C 33.629 0.02 1 1489 144 144 VAL CG1 C 21.567 0.02 2 1490 144 144 VAL CG2 C 21.567 0.02 2 1491 144 144 VAL N N 130.575 0.05 1 1492 145 145 GLU H H 8.546 0.01 1 1493 145 145 GLU HA H 4.405 0.01 1 1494 145 145 GLU HB2 H 1.790 0.01 2 1495 145 145 GLU HG2 H 2.170 0.01 2 1496 145 145 GLU HG3 H 2.041 0.01 2 1497 145 145 GLU C C 175.536 0.02 1 1498 145 145 GLU CA C 56.868 0.02 1 1499 145 145 GLU CB C 31.366 0.02 1 1500 145 145 GLU N N 126.259 0.05 1 1501 146 146 ASP H H 8.173 0.01 1 1502 146 146 ASP HA H 4.815 0.01 1 1503 146 146 ASP HB2 H 1.996 0.01 2 1504 146 146 ASP HB3 H 3.058 0.01 2 1505 146 146 ASP C C 174.275 0.02 1 1506 146 146 ASP CA C 53.534 0.02 1 1507 146 146 ASP CB C 47.535 0.02 1 1508 146 146 ASP N N 125.806 0.05 1 1509 147 147 THR H H 7.910 0.01 1 1510 147 147 THR HA H 3.836 0.01 1 1511 147 147 THR HB H 4.088 0.01 1 1512 147 147 THR HG2 H 1.226 0.01 1 1513 147 147 THR C C 175.453 0.02 1 1514 147 147 THR CA C 65.829 0.02 1 1515 147 147 THR CB C 69.557 0.02 1 1516 147 147 THR CG2 C 22.740 0.02 1 1517 147 147 THR N N 117.972 0.05 1 1518 148 148 ASN H H 9.869 0.01 1 1519 148 148 ASN HA H 5.071 0.01 1 1520 148 148 ASN HB2 H 2.778 0.01 2 1521 148 148 ASN HB3 H 3.335 0.01 2 1522 148 148 ASN HD21 H 7.237 0.01 2 1523 148 148 ASN HD22 H 7.921 0.01 2 1524 148 148 ASN CA C 50.164 0.02 1 1525 148 148 ASN CB C 39.057 0.02 1 1526 148 148 ASN N N 122.437 0.05 1 1527 148 148 ASN ND2 N 110.680 0.05 1 1528 149 149 PRO HA H 4.358 0.01 1 1529 149 149 PRO HB2 H 1.926 0.01 2 1530 149 149 PRO HG2 H 2.007 0.01 2 1531 149 149 PRO HG3 H 2.368 0.01 2 1532 149 149 PRO HD2 H 4.111 0.01 2 1533 149 149 PRO HD3 H 3.914 0.01 2 1534 149 149 PRO C C 178.904 0.02 1 1535 149 149 PRO CA C 65.079 0.02 1 1536 149 149 PRO CB C 32.757 0.02 1 1537 149 149 PRO CD C 51.829 0.02 1 1538 150 150 ALA H H 7.667 0.01 1 1539 150 150 ALA HA H 3.895 0.01 1 1540 150 150 ALA HB H 1.333 0.01 1 1541 150 150 ALA C C 177.698 0.02 1 1542 150 150 ALA CA C 54.737 0.02 1 1543 150 150 ALA CB C 20.139 0.02 1 1544 150 150 ALA N N 119.171 0.05 1 1545 151 151 LEU H H 8.090 0.01 1 1546 151 151 LEU HA H 4.308 0.01 1 1547 151 151 LEU HB2 H 1.924 0.01 2 1548 151 151 LEU HB3 H 1.570 0.01 2 1549 151 151 LEU HD1 H 1.077 0.01 2 1550 151 151 LEU HD2 H 0.806 0.01 2 1551 151 151 LEU C C 178.486 0.02 1 1552 151 151 LEU CA C 54.246 0.02 1 1553 151 151 LEU CB C 41.973 0.02 1 1554 151 151 LEU CD1 C 26.597 0.02 2 1555 151 151 LEU CD2 C 23.767 0.02 2 1556 151 151 LEU N N 111.957 0.05 1 1557 152 152 THR H H 7.345 0.01 1 1558 152 152 THR HA H 4.192 0.01 1 1559 152 152 THR HB H 4.117 0.01 1 1560 152 152 THR HG1 H 5.682 0.01 1 1561 152 152 THR HG2 H 1.059 0.01 1 1562 152 152 THR C C 172.414 0.02 1 1563 152 152 THR CA C 65.595 0.02 1 1564 152 152 THR CB C 69.995 0.02 1 1565 152 152 THR CG2 C 23.151 0.02 1 1566 152 152 THR N N 124.375 0.05 1 1567 153 153 HIS H H 8.603 0.01 1 1568 153 153 HIS HA H 5.683 0.01 1 1569 153 153 HIS HB2 H 2.117 0.01 2 1570 153 153 HIS HB3 H 2.572 0.01 2 1571 153 153 HIS HD2 H 5.997 0.01 1 1572 153 153 HIS HE1 H 9.109 0.01 1 1573 153 153 HIS C C 171.595 0.02 1 1574 153 153 HIS CA C 53.028 0.02 1 1575 153 153 HIS CE1 C 138.547 0.02 1 1576 153 153 HIS N N 120.434 0.05 1 1577 154 154 THR H H 8.596 0.01 1 1578 154 154 THR HA H 4.919 0.01 1 1579 154 154 THR HB H 3.675 0.01 1 1580 154 154 THR HG2 H 1.000 0.01 1 1581 154 154 THR C C 173.518 0.02 1 1582 154 154 THR CA C 61.123 0.02 1 1583 154 154 THR CB C 72.234 0.02 1 1584 154 154 THR CG2 C 22.987 0.02 1 1585 154 154 THR N N 117.553 0.05 1 1586 155 155 TYR H H 9.149 0.01 1 1587 155 155 TYR HA H 5.157 0.01 1 1588 155 155 TYR HB2 H 2.656 0.01 2 1589 155 155 TYR HB3 H 3.058 0.01 2 1590 155 155 TYR HD1 H 6.702 0.01 3 1591 155 155 TYR HD2 H 6.702 0.01 3 1592 155 155 TYR HE1 H 6.128 0.01 3 1593 155 155 TYR HE2 H 6.128 0.01 3 1594 155 155 TYR C C 176.693 0.02 1 1595 155 155 TYR CA C 57.210 0.02 1 1596 155 155 TYR CB C 39.813 0.02 1 1597 155 155 TYR CD1 C 133.982 0.02 3 1598 155 155 TYR CD2 C 133.982 0.02 3 1599 155 155 TYR CE1 C 118.487 0.02 3 1600 155 155 TYR CE2 C 118.487 0.02 3 1601 155 155 TYR N N 126.264 0.05 1 1602 156 156 GLU H H 9.886 0.01 1 1603 156 156 GLU HA H 5.291 0.01 1 1604 156 156 GLU HB2 H 1.981 0.01 2 1605 156 156 GLU HB3 H 2.350 0.01 2 1606 156 156 GLU HG2 H 2.230 0.01 2 1607 156 156 GLU HG3 H 2.079 0.01 2 1608 156 156 GLU C C 176.441 0.02 1 1609 156 156 GLU CA C 54.790 0.02 1 1610 156 156 GLU CB C 34.994 0.02 1 1611 156 156 GLU CG C 36.761 0.02 1 1612 156 156 GLU N N 124.234 0.05 1 1613 157 157 VAL H H 7.759 0.01 1 1614 157 157 VAL HA H 5.228 0.01 1 1615 157 157 VAL HB H 1.923 0.01 1 1616 157 157 VAL HG1 H 0.881 0.01 2 1617 157 157 VAL HG2 H 0.881 0.01 2 1618 157 157 VAL C C 173.665 0.02 1 1619 157 157 VAL CA C 62.551 0.02 1 1620 157 157 VAL CB C 34.702 0.02 1 1621 157 157 VAL CG1 C 21.346 0.02 2 1622 157 157 VAL CG2 C 21.346 0.02 2 1623 157 157 VAL N N 121.925 0.05 1 1624 158 158 TRP H H 9.786 0.01 1 1625 158 158 TRP HA H 5.869 0.01 1 1626 158 158 TRP HB2 H 3.375 0.01 2 1627 158 158 TRP HB3 H 3.017 0.01 2 1628 158 158 TRP HD1 H 7.036 0.01 1 1629 158 158 TRP HE1 H 9.244 0.01 1 1630 158 158 TRP HE3 H 7.441 0.01 1 1631 158 158 TRP HZ2 H 7.255 0.01 1 1632 158 158 TRP C C 175.999 0.02 1 1633 158 158 TRP CA C 55.465 0.02 1 1634 158 158 TRP CB C 32.185 0.02 1 1635 158 158 TRP N N 127.181 0.05 1 1636 159 159 GLN H H 9.483 0.01 1 1637 159 159 GLN HA H 5.567 0.01 1 1638 159 159 GLN HB2 H 2.162 0.01 2 1639 159 159 GLN HB3 H 2.020 0.01 2 1640 159 159 GLN HG2 H 2.499 0.01 2 1641 159 159 GLN HG3 H 2.416 0.01 2 1642 159 159 GLN HE21 H 6.781 0.01 2 1643 159 159 GLN HE22 H 7.593 0.01 2 1644 159 159 GLN C C 175.904 0.02 1 1645 159 159 GLN CA C 54.737 0.02 1 1646 159 159 GLN CB C 33.444 0.02 1 1647 159 159 GLN N N 120.252 0.05 1 1648 159 159 GLN NE2 N 111.465 0.05 1 1649 160 160 LYS H H 8.886 0.01 1 1650 160 160 LYS HA H 3.697 0.01 1 1651 160 160 LYS HB2 H 1.506 0.01 2 1652 160 160 LYS HB3 H 1.766 0.01 2 1653 160 160 LYS HG2 H 1.346 0.01 2 1654 160 160 LYS C C 176.807 0.02 1 1655 160 160 LYS CA C 58.365 0.02 1 1656 160 160 LYS CB C 33.548 0.02 1 1657 160 160 LYS N N 127.478 0.05 1 1658 161 161 LYS H H 8.556 0.01 1 1659 161 161 LYS HA H 4.069 0.01 1 1660 161 161 LYS HB2 H 1.776 0.01 2 1661 161 161 LYS HB3 H 1.549 0.01 2 1662 161 161 LYS HG3 H 1.379 0.01 2 1663 161 161 LYS HD3 H 1.159 0.01 2 1664 161 161 LYS C C 175.496 0.02 1 1665 161 161 LYS CA C 58.441 0.02 1 1666 161 161 LYS CB C 34.011 0.02 1 1667 161 161 LYS N N 127.159 0.05 1 1668 162 162 ALA H H 7.985 0.01 1 1669 162 162 ALA HA H 4.078 0.01 1 1670 162 162 ALA HB H 1.271 0.01 1 1671 162 162 ALA CA C 54.460 0.02 1 1672 162 162 ALA CB C 21.168 0.02 1 1673 162 162 ALA N N 131.110 0.05 1 stop_ save_ save_assigned_chem_shift_protein_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '2D DQF-COSY' '2D 1H-1H NOESY' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-13C NOESY' '2D 15N-rejected NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name NADPH _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 1 NDP HOA2 H 7.332 0.021 1 2 2 1 NDP H61A H 7.917 0.005 1 3 2 1 NDP H62A H 8.082 0.010 1 4 2 1 NDP H8A H 7.968 0.012 1 5 2 1 NDP H2B H 6.707 0.010 1 6 2 1 NDP H1B H 6.707 0.010 1 7 2 1 NDP H2A H 4.569 0.006 1 8 2 1 NDP HO3A H 4.511 0.019 1 9 2 1 NDP H4B H 4.160 0.001 1 10 2 1 NDP H51A H 4.208 0.000 1 11 2 1 NDP H52A H 4.058 0.032 1 12 2 1 NDP H2N H 7.353 0.013 1 13 2 1 NDP H41N H 3.389 0.002 1 14 2 1 NDP H42N H 3.528 0.003 1 15 2 1 NDP H5N H 5.724 0.017 1 16 2 1 NDP H6N H 6.689 0.010 1 17 2 1 NDP H71N H 8.766 0.017 1 18 2 1 NDP H72N H 8.182 0.017 1 19 2 1 NDP H1D H 4.521 0.012 1 20 2 1 NDP H21N H 4.434 0.000 1 21 2 1 NDP HO3N H 4.444 0.001 1 22 2 1 NDP H4D H 3.717 0.000 1 23 2 1 NDP H3D H 3.717 0.000 1 24 2 1 NDP H51N H 4.019 0.009 1 25 2 1 NDP H52N H 4.019 0.009 1 stop_ save_