data_19567 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; chemical shift assignments and 3Jcgn & 3Jcgc' scalar couplings for human dihdyrofolate reductase bound to NADP+ and folate ; _BMRB_accession_number 19567 _BMRB_flat_file_name bmr19567.str _Entry_type original _Submission_date 2013-10-18 _Accession_date 2013-10-18 _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 Wright Peter E. . 2 Bhabha Gira . . 3 Tuttle Lisa M. . 4 Kroon Gerard J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 262 "13C chemical shifts" 418 "15N chemical shifts" 172 "coupling constants" 123 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-04-04 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 19563 'DHFR bound to folate' 19564 'DHFR bound to THF' 19565 'DHFR bound to NADP+ and THF' 19566 'DHFR bound to NADPH' stop_ _Original_release_date 2016-04-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Side Chain Conformational Averaging in Human Dihydrofolate Reductase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24498949 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tuttle Lisa M. . 2 Dyson 'H. Jane' . . 3 Wright Peter E. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 53 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1134 _Page_last 1145 _Year 2014 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_2 _Saveframe_category citation _Citation_full . _Citation_title ; The Dynamics and Conformations of human Dihydrofolate Reductase Side Chains ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tuttle Lisa M. . 2 Dyson H. Jane . 3 Wright Peter E. . stop_ _Journal_abbreviation 'Not known' _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DHFR _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DHFR_1 $DHFR DHFR_2 $DHFR NADP+ $entity_NDP Folate $entity_FOL 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 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 187 _Mol_residue_sequence ; MVGSLNCIVAVSQNMGIGKN GDLPWPPLRNEFRYFQRMTT TSSVEGKQNLVIMGKKTWFS IPEKNRPLKGRINLVLSREL KEPPQGAHFLSRSLDDALKL TEQPELANKVDMVWIVGGSS VYKEAMNHPGHLKLFVTRIM QDFESDTFFPEIDLEKYKLL PEYPGVLSDVQEEKGIKYKF EVYEKND ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 VAL 3 2 GLY 4 3 SER 5 4 LEU 6 5 ASN 7 6 CYS 8 7 ILE 9 8 VAL 10 9 ALA 11 10 VAL 12 11 SER 13 12 GLN 14 13 ASN 15 14 MET 16 15 GLY 17 16 ILE 18 17 GLY 19 18 LYS 20 19 ASN 21 20 GLY 22 21 ASP 23 22 LEU 24 23 PRO 25 24 TRP 26 25 PRO 27 26 PRO 28 27 LEU 29 28 ARG 30 29 ASN 31 30 GLU 32 31 PHE 33 32 ARG 34 33 TYR 35 34 PHE 36 35 GLN 37 36 ARG 38 37 MET 39 38 THR 40 39 THR 41 40 THR 42 41 SER 43 42 SER 44 43 VAL 45 44 GLU 46 45 GLY 47 46 LYS 48 47 GLN 49 48 ASN 50 49 LEU 51 50 VAL 52 51 ILE 53 52 MET 54 53 GLY 55 54 LYS 56 55 LYS 57 56 THR 58 57 TRP 59 58 PHE 60 59 SER 61 60 ILE 62 61 PRO 63 62 GLU 64 63 LYS 65 64 ASN 66 65 ARG 67 66 PRO 68 67 LEU 69 68 LYS 70 69 GLY 71 70 ARG 72 71 ILE 73 72 ASN 74 73 LEU 75 74 VAL 76 75 LEU 77 76 SER 78 77 ARG 79 78 GLU 80 79 LEU 81 80 LYS 82 81 GLU 83 82 PRO 84 83 PRO 85 84 GLN 86 85 GLY 87 86 ALA 88 87 HIS 89 88 PHE 90 89 LEU 91 90 SER 92 91 ARG 93 92 SER 94 93 LEU 95 94 ASP 96 95 ASP 97 96 ALA 98 97 LEU 99 98 LYS 100 99 LEU 101 100 THR 102 101 GLU 103 102 GLN 104 103 PRO 105 104 GLU 106 105 LEU 107 106 ALA 108 107 ASN 109 108 LYS 110 109 VAL 111 110 ASP 112 111 MET 113 112 VAL 114 113 TRP 115 114 ILE 116 115 VAL 117 116 GLY 118 117 GLY 119 118 SER 120 119 SER 121 120 VAL 122 121 TYR 123 122 LYS 124 123 GLU 125 124 ALA 126 125 MET 127 126 ASN 128 127 HIS 129 128 PRO 130 129 GLY 131 130 HIS 132 131 LEU 133 132 LYS 134 133 LEU 135 134 PHE 136 135 VAL 137 136 THR 138 137 ARG 139 138 ILE 140 139 MET 141 140 GLN 142 141 ASP 143 142 PHE 144 143 GLU 145 144 SER 146 145 ASP 147 146 THR 148 147 PHE 149 148 PHE 150 149 PRO 151 150 GLU 152 151 ILE 153 152 ASP 154 153 LEU 155 154 GLU 156 155 LYS 157 156 TYR 158 157 LYS 159 158 LEU 160 159 LEU 161 160 PRO 162 161 GLU 163 162 TYR 164 163 PRO 165 164 GLY 166 165 VAL 167 166 LEU 168 167 SER 169 168 ASP 170 169 VAL 171 170 GLN 172 171 GLU 173 172 GLU 174 173 LYS 175 174 GLY 176 175 ILE 177 176 LYS 178 177 TYR 179 178 LYS 180 179 PHE 181 180 GLU 182 181 VAL 183 182 TYR 184 183 GLU 185 184 LYS 186 185 ASN 187 186 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 PDB 4M6K DHFR . . . . . stop_ save_ ############# # Ligands # ############# save_NDP _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common 'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' _BMRB_code NDP _PDB_code NDP _Molecular_mass 745.421 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . 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_ save_ save_FOL _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common 'FOLIC ACID' _BMRB_code FOL _PDB_code FOL _Molecular_mass 441.397 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 0 . ? C2 C2 C . 0 . ? NA2 NA2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C4A C4A C . 0 . ? N5 N5 N . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? N8 N8 N . 0 . ? C8A C8A C . 0 . ? C9 C9 C . 0 . ? N10 N10 N . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C C C . 0 . ? O O O . 0 . ? N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE1 OE1 O . 0 . ? OE2 OE2 O . 0 . ? CT CT C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? HN1 HN1 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? H7 H7 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? HN0 HN0 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H15 H15 H . 0 . ? H16 H16 H . 0 . ? HN HN H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HOE2 HOE2 H . 0 . ? HO2 HO2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N1 C2 ? ? SING N1 C8A ? ? SING N1 HN1 ? ? SING C2 NA2 ? ? DOUB C2 N3 ? ? SING NA2 HN21 ? ? SING NA2 HN22 ? ? SING N3 C4 ? ? DOUB C4 O4 ? ? SING C4 C4A ? ? SING C4A N5 ? ? DOUB C4A C8A ? ? DOUB N5 C6 ? ? SING C6 C7 ? ? SING C6 C9 ? ? DOUB C7 N8 ? ? SING C7 H7 ? ? SING N8 C8A ? ? SING C9 N10 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING N10 C14 ? ? SING N10 HN0 ? ? DOUB C11 C12 ? ? SING C11 C16 ? ? SING C11 C ? ? SING C12 C13 ? ? SING C12 H12 ? ? DOUB C13 C14 ? ? SING C13 H13 ? ? SING C14 C15 ? ? DOUB C15 C16 ? ? SING C15 H15 ? ? SING C16 H16 ? ? DOUB C O ? ? SING C N ? ? SING N CA ? ? SING N HN ? ? SING CA CB ? ? SING CA CT ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CG CD ? ? SING CG HG1 ? ? SING CG HG2 ? ? DOUB CD OE1 ? ? SING CD OE2 ? ? SING OE2 HOE2 ? ? DOUB CT O1 ? ? SING CT O2 ? ? SING O2 HO2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DHFR human 9606 Eukaryota Metazoa Homo sapiens 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' . Escherichia coli . pET21a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DHFR 1000 uM '[U-99% 15N]' 'potassium phosphate' 50 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HN(CO)CA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HN(CO)CA' '3D HNCA' '3D HNCO' '3D HNCACB' '3D 1H-13C NOESY' '3D 1H-15N TOCSY' '3D HCCH-COSY' 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 DHFR_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 0 1 MET HE H 2.074 0.03 1 2 0 1 MET CE C 16.850 0.25 1 3 1 2 VAL HG1 H 1.063 0.03 2 4 1 2 VAL HG2 H 1.044 0.03 2 5 1 2 VAL CA C 60.856 0.25 1 6 1 2 VAL CB C 31.756 0.25 1 7 1 2 VAL CG1 C 20.533 0.25 1 8 1 2 VAL CG2 C 20.048 0.25 1 9 2 3 GLY H H 8.937 0.03 1 10 2 3 GLY CA C 45.181 0.25 1 11 2 3 GLY N N 113.756 0.15 1 12 3 4 SER H H 7.835 0.03 1 13 3 4 SER CA C 57.662 0.25 1 14 3 4 SER CB C 63.828 0.25 1 15 3 4 SER N N 114.177 0.15 1 16 4 5 LEU H H 8.435 0.03 1 17 4 5 LEU CA C 54.000 0.25 1 18 4 5 LEU CB C 43.013 0.25 1 19 4 5 LEU N N 124.162 0.15 1 20 5 6 ASN H H 7.861 0.03 1 21 5 6 ASN CA C 51.164 0.25 1 22 5 6 ASN CB C 41.353 0.25 1 23 5 6 ASN N N 120.928 0.15 1 24 6 7 CYS H H 9.405 0.03 1 25 6 7 CYS CA C 56.967 0.25 1 26 6 7 CYS CB C 31.223 0.25 1 27 6 7 CYS N N 118.256 0.15 1 28 7 8 ILE H H 9.167 0.03 1 29 7 8 ILE HG2 H 1.498 0.03 1 30 7 8 ILE HD1 H 0.610 0.03 1 31 7 8 ILE CA C 59.220 0.25 1 32 7 8 ILE CB C 41.603 0.25 1 33 7 8 ILE CG2 C 17.020 0.25 1 34 7 8 ILE CD1 C 14.474 0.25 1 35 7 8 ILE N N 124.162 0.15 1 36 8 9 VAL H H 8.937 0.03 1 37 8 9 VAL HG1 H -0.093 0.03 2 38 8 9 VAL HG2 H 0.508 0.03 2 39 8 9 VAL CA C 60.540 0.25 1 40 8 9 VAL CB C 34.571 0.25 1 41 8 9 VAL CG1 C 18.337 0.25 1 42 8 9 VAL CG2 C 21.308 0.25 1 43 8 9 VAL N N 125.568 0.15 1 44 9 10 ALA H H 8.585 0.03 1 45 9 10 ALA HB H 1.434 0.03 1 46 9 10 ALA CA C 50.793 0.25 1 47 9 10 ALA CB C 20.921 0.25 1 48 9 10 ALA N N 128.662 0.15 1 49 10 11 VAL H H 9.140 0.03 1 50 10 11 VAL HG1 H 0.616 0.03 2 51 10 11 VAL HG2 H 0.867 0.03 2 52 10 11 VAL CA C 57.627 0.25 1 53 10 11 VAL CB C 35.015 0.25 1 54 10 11 VAL CG1 C 21.513 0.25 1 55 10 11 VAL CG2 C 21.291 0.25 1 56 10 11 VAL N N 117.552 0.15 1 57 11 12 SER H H 9.061 0.03 1 58 11 12 SER CA C 58.353 0.25 1 59 11 12 SER CB C 64.890 0.25 1 60 11 12 SER N N 117.131 0.15 1 61 12 13 GLN H H 8.170 0.03 1 62 12 13 GLN CA C 58.965 0.25 1 63 12 13 GLN CB C 28.514 0.25 1 64 12 13 GLN N N 123.037 0.15 1 65 13 14 ASN H H 9.140 0.03 1 66 13 14 ASN CA C 52.626 0.25 1 67 13 14 ASN CB C 34.713 0.25 1 68 13 14 ASN N N 112.349 0.15 1 69 14 15 MET H H 8.170 0.03 1 70 14 15 MET HE H 2.233 0.03 1 71 14 15 MET CA C 55.203 0.25 1 72 14 15 MET CB C 26.214 0.25 1 73 14 15 MET CE C 18.511 0.25 1 74 14 15 MET N N 110.943 0.15 1 75 15 16 GLY H H 8.144 0.03 1 76 15 16 GLY CA C 45.198 0.25 1 77 15 16 GLY N N 107.568 0.15 1 78 16 17 ILE H H 8.788 0.03 1 79 16 17 ILE HG2 H 1.020 0.03 1 80 16 17 ILE HD1 H 0.271 0.03 1 81 16 17 ILE CA C 59.480 0.25 1 82 16 17 ILE CB C 41.458 0.25 1 83 16 17 ILE CG2 C 18.906 0.25 1 84 16 17 ILE CD1 C 13.554 0.25 1 85 16 17 ILE N N 107.849 0.15 1 86 17 18 GLY H H 7.447 0.03 1 87 17 18 GLY CA C 44.330 0.25 1 88 17 18 GLY N N 110.099 0.15 1 89 18 19 LYS H H 8.999 0.03 1 90 18 19 LYS CA C 55.693 0.25 1 91 18 19 LYS CB C 33.830 0.25 1 92 18 19 LYS N N 123.037 0.15 1 93 19 20 ASN H H 10.781 0.03 1 94 19 20 ASN CA C 53.783 0.25 1 95 19 20 ASN CB C 36.945 0.25 1 96 19 20 ASN N N 130.912 0.15 1 97 20 21 GLY H H 9.573 0.03 1 98 20 21 GLY CA C 45.508 0.25 1 99 20 21 GLY N N 105.459 0.15 1 100 21 22 ASP H H 7.756 0.03 1 101 21 22 ASP CA C 50.912 0.25 1 102 21 22 ASP CB C 44.220 0.25 1 103 21 22 ASP N N 120.646 0.15 1 104 22 23 LEU H H 9.925 0.03 1 105 22 23 LEU CA C 52.783 0.25 1 106 22 23 LEU CB C 39.137 0.25 1 107 22 23 LEU N N 124.021 0.15 1 108 27 28 LEU H H 8.505 0.03 1 109 27 28 LEU HD1 H 0.097 0.03 2 110 27 28 LEU HD2 H 0.655 0.03 2 111 27 28 LEU CA C 52.679 0.25 1 112 27 28 LEU CB C 40.379 0.25 1 113 27 28 LEU CD1 C 25.485 0.25 1 114 27 28 LEU CD2 C 23.390 0.25 1 115 27 28 LEU N N 128.100 0.15 1 116 28 29 ARG H H 8.646 0.03 1 117 28 29 ARG CA C 59.634 0.25 1 118 28 29 ARG CB C 29.772 0.25 1 119 28 29 ARG N N 124.303 0.15 1 120 29 30 ASN H H 11.248 0.03 1 121 29 30 ASN CA C 55.251 0.25 1 122 29 30 ASN CB C 36.338 0.25 1 123 29 30 ASN N N 121.209 0.15 1 124 30 31 GLU H H 7.579 0.03 1 125 30 31 GLU CA C 61.215 0.25 1 126 30 31 GLU CB C 30.701 0.25 1 127 30 31 GLU N N 131.193 0.15 1 128 31 32 PHE H H 8.311 0.03 1 129 31 32 PHE CA C 58.609 0.25 1 130 31 32 PHE CB C 37.377 0.25 1 131 31 32 PHE N N 116.709 0.15 1 132 32 33 ARG H H 8.126 0.03 1 133 32 33 ARG CA C 58.558 0.25 1 134 32 33 ARG CB C 28.869 0.25 1 135 32 33 ARG N N 118.537 0.15 1 136 33 34 TYR H H 7.782 0.03 1 137 33 34 TYR CA C 61.265 0.25 1 138 33 34 TYR CB C 36.808 0.25 1 139 33 34 TYR N N 124.021 0.15 1 140 34 35 PHE H H 8.320 0.03 1 141 34 35 PHE CA C 61.241 0.25 1 142 34 35 PHE CB C 37.097 0.25 1 143 34 35 PHE N N 121.068 0.15 1 144 35 36 GLN H H 9.043 0.03 1 145 35 36 GLN CA C 59.095 0.25 1 146 35 36 GLN CB C 28.884 0.25 1 147 35 36 GLN N N 122.896 0.15 1 148 36 37 ARG H H 8.646 0.03 1 149 36 37 ARG CA C 59.326 0.25 1 150 36 37 ARG CB C 29.246 0.25 1 151 36 37 ARG N N 123.037 0.15 1 152 37 38 MET H H 8.373 0.03 1 153 37 38 MET HE H 1.828 0.03 1 154 37 38 MET CA C 55.690 0.25 1 155 37 38 MET CB C 28.912 0.25 1 156 37 38 MET CE C 17.480 0.25 1 157 37 38 MET N N 117.974 0.15 1 158 38 39 THR H H 6.838 0.03 1 159 38 39 THR HG2 H -0.196 0.03 1 160 38 39 THR CA C 62.736 0.25 1 161 38 39 THR CB C 69.105 0.25 1 162 38 39 THR CG2 C 20.819 0.25 1 163 38 39 THR N N 102.505 0.15 1 164 39 40 THR H H 7.465 0.03 1 165 39 40 THR HG2 H 1.189 0.03 1 166 39 40 THR CA C 64.481 0.25 1 167 39 40 THR CB C 68.492 0.25 1 168 39 40 THR CG2 C 21.751 0.25 1 169 39 40 THR N N 115.162 0.15 1 170 40 41 THR H H 7.112 0.03 1 171 40 41 THR HG2 H 1.196 0.03 1 172 40 41 THR CA C 65.315 0.25 1 173 40 41 THR CB C 68.031 0.25 1 174 40 41 THR CG2 C 20.704 0.25 1 175 40 41 THR N N 117.412 0.15 1 176 41 42 SER H H 8.682 0.03 1 177 41 42 SER CA C 56.368 0.25 1 178 41 42 SER CB C 64.422 0.25 1 179 41 42 SER N N 126.271 0.15 1 180 42 43 SER H H 9.687 0.03 1 181 42 43 SER CA C 59.149 0.25 1 182 42 43 SER CB C 64.311 0.25 1 183 42 43 SER N N 121.209 0.15 1 184 43 44 VAL H H 7.685 0.03 1 185 43 44 VAL HG1 H 0.940 0.03 2 186 43 44 VAL HG2 H 0.909 0.03 2 187 43 44 VAL CA C 60.597 0.25 1 188 43 44 VAL CB C 33.905 0.25 1 189 43 44 VAL CG1 C 21.127 0.25 1 190 43 44 VAL CG2 C 20.465 0.25 1 191 43 44 VAL N N 121.349 0.15 1 192 44 45 GLU H H 8.726 0.03 1 193 44 45 GLU CA C 57.522 0.25 1 194 44 45 GLU CB C 28.675 0.25 1 195 44 45 GLU N N 128.521 0.15 1 196 45 46 GLY H H 8.885 0.03 1 197 45 46 GLY CA C 44.867 0.25 1 198 45 46 GLY N N 112.631 0.15 1 199 46 47 LYS H H 7.535 0.03 1 200 46 47 LYS CA C 54.989 0.25 1 201 46 47 LYS CB C 35.420 0.25 1 202 46 47 LYS N N 118.256 0.15 1 203 47 48 GLN H H 8.470 0.03 1 204 47 48 GLN CA C 53.661 0.25 1 205 47 48 GLN CB C 33.547 0.25 1 206 47 48 GLN N N 117.974 0.15 1 207 48 49 ASN H H 9.978 0.03 1 208 48 49 ASN CA C 51.157 0.25 1 209 48 49 ASN CB C 38.422 0.25 1 210 48 49 ASN N N 120.506 0.15 1 211 49 50 LEU H H 8.946 0.03 1 212 49 50 LEU CA C 53.086 0.25 1 213 49 50 LEU CB C 45.869 0.25 1 214 49 50 LEU N N 123.740 0.15 1 215 50 51 VAL H H 9.546 0.03 1 216 50 51 VAL HG1 H 0.990 0.03 2 217 50 51 VAL HG2 H 1.014 0.03 2 218 50 51 VAL CA C 58.967 0.25 1 219 50 51 VAL CB C 32.773 0.25 1 220 50 51 VAL CG1 C 23.053 0.25 1 221 50 51 VAL CG2 C 21.484 0.25 1 222 50 51 VAL N N 123.318 0.15 1 223 51 52 ILE H H 9.087 0.03 1 224 51 52 ILE HG2 H 0.635 0.03 1 225 51 52 ILE HD1 H 0.638 0.03 1 226 51 52 ILE CA C 60.153 0.25 1 227 51 52 ILE CB C 39.804 0.25 1 228 51 52 ILE CG2 C 16.445 0.25 1 229 51 52 ILE CD1 C 14.364 0.25 1 230 51 52 ILE N N 125.146 0.15 1 231 52 53 MET H H 8.682 0.03 1 232 52 53 MET HE H 2.045 0.03 1 233 52 53 MET CA C 52.063 0.25 1 234 52 53 MET CB C 39.590 0.25 1 235 52 53 MET CE C 17.710 0.25 1 236 52 53 MET N N 123.318 0.15 1 237 53 54 GLY H H 9.643 0.03 1 238 53 54 GLY CA C 43.497 0.25 1 239 53 54 GLY N N 106.021 0.15 1 240 54 55 LYS H H 7.650 0.03 1 241 54 55 LYS CA C 59.912 0.25 1 242 54 55 LYS CB C 33.019 0.25 1 243 54 55 LYS N N 118.959 0.15 1 244 55 56 LYS H H 7.932 0.03 1 245 55 56 LYS CA C 59.571 0.25 1 246 55 56 LYS CB C 30.002 0.25 1 247 55 56 LYS N N 114.177 0.15 1 248 56 57 THR H H 9.264 0.03 1 249 56 57 THR HG2 H 1.356 0.03 1 250 56 57 THR CA C 68.402 0.25 1 251 56 57 THR CB C 67.396 0.25 1 252 56 57 THR CG2 C 21.469 0.25 1 253 56 57 THR N N 121.490 0.15 1 254 57 58 TRP H H 7.941 0.03 1 255 57 58 TRP CA C 60.825 0.25 1 256 57 58 TRP CB C 28.030 0.25 1 257 57 58 TRP N N 124.162 0.15 1 258 58 59 PHE H H 7.465 0.03 1 259 58 59 PHE CA C 61.066 0.25 1 260 58 59 PHE CB C 37.996 0.25 1 261 58 59 PHE N N 111.365 0.15 1 262 59 60 SER H H 7.888 0.03 1 263 59 60 SER CA C 58.909 0.25 1 264 59 60 SER CB C 63.302 0.25 1 265 59 60 SER N N 116.006 0.15 1 266 60 61 ILE H H 7.200 0.03 1 267 60 61 ILE HG2 H 0.156 0.03 1 268 60 61 ILE HD1 H 0.238 0.03 1 269 60 61 ILE CA C 59.075 0.25 1 270 60 61 ILE CB C 37.608 0.25 1 271 60 61 ILE CG2 C 15.832 0.25 1 272 60 61 ILE CD1 C 13.554 0.25 1 273 60 61 ILE N N 130.631 0.15 1 274 62 63 GLU H H 8.602 0.03 1 275 62 63 GLU CA C 60.160 0.25 1 276 62 63 GLU CB C 28.844 0.25 1 277 62 63 GLU N N 125.146 0.15 1 278 63 64 LYS H H 8.320 0.03 1 279 63 64 LYS CA C 57.451 0.25 1 280 63 64 LYS CB C 30.733 0.25 1 281 63 64 LYS N N 115.302 0.15 1 282 64 65 ASN H H 8.108 0.03 1 283 64 65 ASN CA C 51.099 0.25 1 284 64 65 ASN CB C 38.244 0.25 1 285 64 65 ASN N N 117.552 0.15 1 286 65 66 ARG H H 7.068 0.03 1 287 65 66 ARG CA C 52.921 0.25 1 288 65 66 ARG CB C 31.376 0.25 1 289 65 66 ARG N N 116.709 0.15 1 290 67 68 LEU H H 9.299 0.03 1 291 67 68 LEU HD2 H 0.717 0.03 2 292 67 68 LEU CA C 54.926 0.25 1 293 67 68 LEU CB C 39.060 0.25 1 294 67 68 LEU CD2 C 21.555 0.25 1 295 67 68 LEU N N 119.943 0.15 1 296 68 69 LYS H H 8.805 0.03 1 297 68 69 LYS CA C 57.215 0.25 1 298 68 69 LYS CB C 31.819 0.25 1 299 68 69 LYS N N 127.537 0.15 1 300 69 70 GLY H H 9.132 0.03 1 301 69 70 GLY CA C 45.549 0.25 1 302 69 70 GLY N N 112.349 0.15 1 303 70 71 ARG H H 7.526 0.03 1 304 70 71 ARG CA C 53.869 0.25 1 305 70 71 ARG CB C 33.848 0.25 1 306 70 71 ARG N N 118.115 0.15 1 307 71 72 ILE H H 9.123 0.03 1 308 71 72 ILE HG2 H 1.059 0.03 1 309 71 72 ILE HD1 H 0.728 0.03 1 310 71 72 ILE CA C 60.816 0.25 1 311 71 72 ILE CB C 37.444 0.25 1 312 71 72 ILE CG2 C 18.932 0.25 1 313 71 72 ILE CD1 C 13.861 0.25 1 314 71 72 ILE N N 124.443 0.15 1 315 72 73 ASN H H 12.810 0.03 1 316 72 73 ASN CA C 53.274 0.25 1 317 72 73 ASN CB C 40.582 0.25 1 318 72 73 ASN N N 131.193 0.15 1 319 73 74 LEU H H 9.361 0.03 1 320 73 74 LEU CA C 54.301 0.25 1 321 73 74 LEU CB C 44.677 0.25 1 322 73 74 LEU N N 129.646 0.15 1 323 74 75 VAL H H 8.188 0.03 1 324 74 75 VAL HG1 H 0.527 0.03 2 325 74 75 VAL HG2 H 0.128 0.03 2 326 74 75 VAL CA C 59.553 0.25 1 327 74 75 VAL CB C 33.773 0.25 1 328 74 75 VAL CG1 C 20.423 0.25 1 329 74 75 VAL CG2 C 21.810 0.25 1 330 74 75 VAL N N 126.131 0.15 1 331 75 76 LEU H H 8.514 0.03 1 332 75 76 LEU HD1 H 0.083 0.03 2 333 75 76 LEU HD2 H 0.164 0.03 2 334 75 76 LEU CA C 51.621 0.25 1 335 75 76 LEU CB C 41.108 0.25 1 336 75 76 LEU CD1 C 26.482 0.25 1 337 75 76 LEU CD2 C 23.884 0.25 1 338 75 76 LEU N N 126.693 0.15 1 339 76 77 SER H H 8.003 0.03 1 340 76 77 SER CA C 58.824 0.25 1 341 76 77 SER CB C 65.098 0.25 1 342 76 77 SER N N 113.896 0.15 1 343 77 78 ARG H H 11.019 0.03 1 344 77 78 ARG CA C 56.897 0.25 1 345 77 78 ARG CB C 29.525 0.25 1 346 77 78 ARG N N 128.521 0.15 1 347 78 79 GLU H H 8.329 0.03 1 348 78 79 GLU CA C 56.912 0.25 1 349 78 79 GLU CB C 31.514 0.25 1 350 78 79 GLU N N 119.240 0.15 1 351 79 80 LEU H H 8.408 0.03 1 352 79 80 LEU HD1 H 0.930 0.03 2 353 79 80 LEU HD2 H 1.086 0.03 2 354 79 80 LEU CA C 55.108 0.25 1 355 79 80 LEU CB C 41.375 0.25 1 356 79 80 LEU CD1 C 25.374 0.25 1 357 79 80 LEU CD2 C 22.338 0.25 1 358 79 80 LEU N N 119.662 0.15 1 359 80 81 LYS H H 8.761 0.03 1 360 80 81 LYS CA C 55.085 0.25 1 361 80 81 LYS CB C 32.543 0.25 1 362 80 81 LYS N N 118.256 0.15 1 363 81 82 GLU H H 7.500 0.03 1 364 81 82 GLU CA C 52.592 0.25 1 365 81 82 GLU CB C 29.642 0.25 1 366 81 82 GLU N N 116.427 0.15 1 367 84 85 GLN H H 8.479 0.03 1 368 84 85 GLN CA C 57.986 0.25 1 369 84 85 GLN CB C 27.834 0.25 1 370 84 85 GLN N N 121.349 0.15 1 371 85 86 GLY H H 8.805 0.03 1 372 85 86 GLY CA C 44.519 0.25 1 373 85 86 GLY N N 116.709 0.15 1 374 86 87 ALA H H 7.958 0.03 1 375 86 87 ALA HB H 0.227 0.03 1 376 86 87 ALA CA C 51.426 0.25 1 377 86 87 ALA CB C 16.403 0.25 1 378 86 87 ALA N N 122.896 0.15 1 379 87 88 HIS H H 7.632 0.03 1 380 87 88 HIS CA C 60.162 0.25 1 381 87 88 HIS CB C 32.262 0.25 1 382 87 88 HIS N N 117.974 0.15 1 383 88 89 PHE H H 7.676 0.03 1 384 88 89 PHE CA C 56.798 0.25 1 385 88 89 PHE CB C 45.772 0.25 1 386 88 89 PHE N N 112.068 0.15 1 387 89 90 LEU H H 8.814 0.03 1 388 89 90 LEU HD1 H 0.850 0.03 2 389 89 90 LEU HD2 H 0.454 0.03 2 390 89 90 LEU CA C 52.601 0.25 1 391 89 90 LEU CB C 45.778 0.25 1 392 89 90 LEU CD1 C 24.952 0.25 1 393 89 90 LEU CD2 C 25.562 0.25 1 394 89 90 LEU N N 124.021 0.15 1 395 90 91 SER H H 8.611 0.03 1 396 90 91 SER CA C 57.488 0.25 1 397 90 91 SER CB C 67.083 0.25 1 398 90 91 SER N N 119.803 0.15 1 399 91 92 ARG H H 8.929 0.03 1 400 91 92 ARG CA C 55.135 0.25 1 401 91 92 ARG CB C 29.955 0.25 1 402 91 92 ARG N N 119.521 0.15 1 403 92 93 SER H H 7.535 0.03 1 404 92 93 SER CA C 56.668 0.25 1 405 92 93 SER CB C 65.821 0.25 1 406 92 93 SER N N 109.115 0.15 1 407 93 94 LEU H H 9.546 0.03 1 408 93 94 LEU CA C 57.593 0.25 1 409 93 94 LEU CB C 39.669 0.25 1 410 93 94 LEU N N 124.021 0.15 1 411 94 95 ASP H H 8.743 0.03 1 412 94 95 ASP CA C 57.605 0.25 1 413 94 95 ASP CB C 39.988 0.25 1 414 94 95 ASP N N 117.693 0.15 1 415 95 96 ASP H H 8.126 0.03 1 416 95 96 ASP CA C 57.065 0.25 1 417 95 96 ASP CB C 39.804 0.25 1 418 95 96 ASP N N 119.662 0.15 1 419 96 97 ALA H H 7.844 0.03 1 420 96 97 ALA HB H 1.451 0.03 1 421 96 97 ALA CA C 54.514 0.25 1 422 96 97 ALA CB C 18.858 0.25 1 423 96 97 ALA N N 125.006 0.15 1 424 97 98 LEU H H 8.082 0.03 1 425 97 98 LEU HD1 H 0.636 0.03 2 426 97 98 LEU HD2 H 0.700 0.03 2 427 97 98 LEU CA C 56.660 0.25 1 428 97 98 LEU CB C 39.149 0.25 1 429 97 98 LEU CD1 C 25.017 0.25 1 430 97 98 LEU CD2 C 22.193 0.25 1 431 97 98 LEU N N 113.615 0.15 1 432 98 99 LYS H H 8.188 0.03 1 433 98 99 LYS CA C 58.551 0.25 1 434 98 99 LYS CB C 31.279 0.25 1 435 98 99 LYS N N 122.053 0.15 1 436 99 100 LEU H H 7.711 0.03 1 437 99 100 LEU HD1 H 0.671 0.03 2 438 99 100 LEU HD2 H 0.451 0.03 2 439 99 100 LEU CA C 57.538 0.25 1 440 99 100 LEU CB C 40.751 0.25 1 441 99 100 LEU CD1 C 24.029 0.25 1 442 99 100 LEU CD2 C 24.182 0.25 1 443 99 100 LEU N N 122.334 0.15 1 444 100 101 THR H H 7.112 0.03 1 445 100 101 THR HG2 H 1.234 0.03 1 446 100 101 THR CA C 63.986 0.25 1 447 100 101 THR CB C 68.312 0.25 1 448 100 101 THR CG2 C 21.716 0.25 1 449 100 101 THR N N 104.052 0.15 1 450 101 102 GLU H H 7.394 0.03 1 451 101 102 GLU CA C 55.069 0.25 1 452 101 102 GLU CB C 29.706 0.25 1 453 101 102 GLU N N 116.709 0.15 1 454 102 103 GLN H H 7.650 0.03 1 455 102 103 GLN CA C 53.882 0.25 1 456 102 103 GLN CB C 26.794 0.25 1 457 102 103 GLN N N 121.349 0.15 1 458 104 105 GLU H H 9.281 0.03 1 459 104 105 GLU CA C 59.217 0.25 1 460 104 105 GLU CB C 28.347 0.25 1 461 104 105 GLU N N 115.865 0.15 1 462 105 106 LEU H H 7.491 0.03 1 463 105 106 LEU HD1 H 0.426 0.03 2 464 105 106 LEU HD2 H 0.738 0.03 2 465 105 106 LEU CA C 54.639 0.25 1 466 105 106 LEU CB C 43.265 0.25 1 467 105 106 LEU CD1 C 24.846 0.25 1 468 105 106 LEU CD2 C 23.739 0.25 1 469 105 106 LEU N N 116.427 0.15 1 470 106 107 ALA H H 8.470 0.03 1 471 106 107 ALA HB H 1.309 0.03 1 472 106 107 ALA CA C 55.076 0.25 1 473 106 107 ALA CB C 17.834 0.25 1 474 106 107 ALA N N 124.162 0.15 1 475 107 108 ASN H H 8.488 0.03 1 476 107 108 ASN CA C 53.635 0.25 1 477 107 108 ASN CB C 38.239 0.25 1 478 107 108 ASN N N 112.771 0.15 1 479 108 109 LYS H H 7.994 0.03 1 480 108 109 LYS CA C 56.551 0.25 1 481 108 109 LYS CB C 34.505 0.25 1 482 108 109 LYS N N 117.693 0.15 1 483 109 110 VAL H H 7.570 0.03 1 484 109 110 VAL HG1 H 0.907 0.03 2 485 109 110 VAL HG2 H 0.983 0.03 2 486 109 110 VAL CA C 60.505 0.25 1 487 109 110 VAL CB C 33.583 0.25 1 488 109 110 VAL CG1 C 22.131 0.25 1 489 109 110 VAL CG2 C 23.675 0.25 1 490 109 110 VAL N N 118.256 0.15 1 491 110 111 ASP H H 8.585 0.03 1 492 110 111 ASP CA C 53.661 0.25 1 493 110 111 ASP CB C 41.209 0.25 1 494 110 111 ASP N N 126.271 0.15 1 495 111 112 MET H H 8.073 0.03 1 496 111 112 MET HE H 2.158 0.03 1 497 111 112 MET CA C 55.072 0.25 1 498 111 112 MET CB C 35.275 0.25 1 499 111 112 MET CE C 16.944 0.25 1 500 111 112 MET N N 115.584 0.15 1 501 112 113 VAL H H 8.435 0.03 1 502 112 113 VAL HG1 H 0.809 0.03 2 503 112 113 VAL HG2 H 0.970 0.03 2 504 112 113 VAL CA C 60.906 0.25 1 505 112 113 VAL CB C 32.192 0.25 1 506 112 113 VAL CG1 C 22.379 0.25 1 507 112 113 VAL CG2 C 21.873 0.25 1 508 112 113 VAL N N 120.224 0.15 1 509 113 114 TRP H H 9.661 0.03 1 510 113 114 TRP CA C 55.083 0.25 1 511 113 114 TRP CB C 31.627 0.25 1 512 113 114 TRP N N 127.959 0.15 1 513 114 115 ILE H H 9.872 0.03 1 514 114 115 ILE HG2 H 1.012 0.03 1 515 114 115 ILE HD1 H 0.833 0.03 1 516 114 115 ILE CA C 60.017 0.25 1 517 114 115 ILE CB C 36.683 0.25 1 518 114 115 ILE CG2 C 19.689 0.25 1 519 114 115 ILE CD1 C 13.205 0.25 1 520 114 115 ILE N N 125.287 0.15 1 521 115 116 VAL H H 8.867 0.03 1 522 115 116 VAL HG1 H 1.345 0.03 2 523 115 116 VAL HG2 H 1.310 0.03 2 524 115 116 VAL CA C 59.411 0.25 1 525 115 116 VAL CB C 30.952 0.25 1 526 115 116 VAL CG1 C 22.074 0.25 1 527 115 116 VAL CG2 C 20.780 0.25 1 528 115 116 VAL N N 118.537 0.15 1 529 116 117 GLY H H 6.150 0.03 1 530 116 117 GLY CA C 42.143 0.25 1 531 116 117 GLY N N 102.083 0.15 1 532 117 118 GLY H H 7.641 0.03 1 533 117 118 GLY CA C 45.649 0.25 1 534 117 118 GLY N N 109.255 0.15 1 535 118 119 SER H H 9.140 0.03 1 536 118 119 SER CA C 64.297 0.25 1 537 118 119 SER CB C 63.096 0.25 1 538 118 119 SER N N 118.818 0.15 1 539 119 120 SER H H 10.128 0.03 1 540 119 120 SER CA C 62.004 0.25 1 541 119 120 SER CB C 62.531 0.25 1 542 119 120 SER N N 116.568 0.15 1 543 120 121 VAL H H 7.438 0.03 1 544 120 121 VAL HG1 H 0.740 0.03 2 545 120 121 VAL HG2 H 0.852 0.03 2 546 120 121 VAL CA C 65.184 0.25 1 547 120 121 VAL CB C 30.778 0.25 1 548 120 121 VAL CG1 C 21.949 0.25 1 549 120 121 VAL CG2 C 22.253 0.25 1 550 120 121 VAL N N 125.146 0.15 1 551 121 122 TYR H H 8.461 0.03 1 552 121 122 TYR CA C 59.905 0.25 1 553 121 122 TYR CB C 37.313 0.25 1 554 121 122 TYR N N 117.693 0.15 1 555 122 123 LYS H H 8.205 0.03 1 556 122 123 LYS CA C 59.756 0.25 1 557 122 123 LYS CB C 31.826 0.25 1 558 122 123 LYS N N 117.412 0.15 1 559 123 124 GLU H H 7.676 0.03 1 560 123 124 GLU CA C 58.700 0.25 1 561 123 124 GLU CB C 29.105 0.25 1 562 123 124 GLU N N 117.131 0.15 1 563 124 125 ALA H H 8.576 0.03 1 564 124 125 ALA HB H 1.504 0.03 1 565 124 125 ALA CA C 55.172 0.25 1 566 124 125 ALA CB C 18.700 0.25 1 567 124 125 ALA N N 121.349 0.15 1 568 125 126 MET H H 8.488 0.03 1 569 125 126 MET HE H 1.489 0.03 1 570 125 126 MET CA C 57.979 0.25 1 571 125 126 MET CB C 33.861 0.25 1 572 125 126 MET CE C 16.560 0.25 1 573 125 126 MET N N 112.068 0.15 1 574 126 127 ASN H H 7.306 0.03 1 575 126 127 ASN CA C 52.312 0.25 1 576 126 127 ASN CB C 39.400 0.25 1 577 126 127 ASN N N 115.302 0.15 1 578 127 128 HIS H H 7.817 0.03 1 579 127 128 HIS CA C 54.514 0.25 1 580 127 128 HIS CB C 28.341 0.25 1 581 127 128 HIS N N 124.724 0.15 1 582 129 130 GLY H H 8.673 0.03 1 583 129 130 GLY CA C 43.668 0.25 1 584 129 130 GLY N N 110.662 0.15 1 585 130 131 HIS H H 8.638 0.03 1 586 130 131 HIS CA C 54.488 0.25 1 587 130 131 HIS CB C 28.549 0.25 1 588 130 131 HIS N N 120.224 0.15 1 589 131 132 LEU H H 8.320 0.03 1 590 131 132 LEU CA C 55.202 0.25 1 591 131 132 LEU CB C 46.472 0.25 1 592 131 132 LEU N N 131.896 0.15 1 593 132 133 LYS H H 7.711 0.03 1 594 132 133 LYS CA C 54.922 0.25 1 595 132 133 LYS CB C 35.480 0.25 1 596 132 133 LYS N N 120.365 0.15 1 597 133 134 LEU H H 9.237 0.03 1 598 133 134 LEU HD1 H 0.152 0.03 2 599 133 134 LEU HD2 H 0.649 0.03 2 600 133 134 LEU CA C 52.365 0.25 1 601 133 134 LEU CB C 43.014 0.25 1 602 133 134 LEU CD1 C 24.872 0.25 1 603 133 134 LEU CD2 C 24.429 0.25 1 604 133 134 LEU N N 120.646 0.15 1 605 134 135 PHE H H 9.775 0.03 1 606 134 135 PHE CA C 57.627 0.25 1 607 134 135 PHE CB C 37.533 0.25 1 608 134 135 PHE N N 127.537 0.15 1 609 135 136 VAL H H 8.982 0.03 1 610 135 136 VAL HG1 H 0.527 0.03 2 611 135 136 VAL HG2 H 0.604 0.03 2 612 135 136 VAL CA C 60.207 0.25 1 613 135 136 VAL CB C 34.926 0.25 1 614 135 136 VAL CG1 C 20.687 0.25 1 615 135 136 VAL CG2 C 20.670 0.25 1 616 135 136 VAL N N 126.975 0.15 1 617 136 137 THR H H 9.387 0.03 1 618 136 137 THR HG2 H 0.790 0.03 1 619 136 137 THR CA C 60.673 0.25 1 620 136 137 THR CB C 67.599 0.25 1 621 136 137 THR CG2 C 23.322 0.25 1 622 136 137 THR N N 126.975 0.15 1 623 137 138 ARG H H 9.308 0.03 1 624 137 138 ARG CA C 52.707 0.25 1 625 137 138 ARG CB C 28.335 0.25 1 626 137 138 ARG N N 128.100 0.15 1 627 138 139 ILE H H 8.911 0.03 1 628 138 139 ILE HG2 H 0.530 0.03 1 629 138 139 ILE HD1 H -0.884 0.03 1 630 138 139 ILE CA C 60.235 0.25 1 631 138 139 ILE CB C 35.205 0.25 1 632 138 139 ILE CG2 C 17.067 0.25 1 633 138 139 ILE CD1 C 10.230 0.25 1 634 138 139 ILE N N 126.131 0.15 1 635 139 140 MET H H 8.911 0.03 1 636 139 140 MET HE H 2.005 0.03 1 637 139 140 MET CA C 56.308 0.25 1 638 139 140 MET CB C 29.539 0.25 1 639 139 140 MET CE C 16.680 0.25 1 640 139 140 MET N N 133.021 0.15 1 641 140 141 GLN H H 8.417 0.03 1 642 140 141 GLN CA C 55.187 0.25 1 643 140 141 GLN CB C 31.803 0.25 1 644 140 141 GLN N N 118.959 0.15 1 645 141 142 ASP H H 8.788 0.03 1 646 141 142 ASP CA C 54.349 0.25 1 647 141 142 ASP CB C 40.733 0.25 1 648 141 142 ASP N N 125.428 0.15 1 649 142 143 PHE H H 8.108 0.03 1 650 142 143 PHE CA C 57.825 0.25 1 651 142 143 PHE CB C 44.660 0.25 1 652 142 143 PHE N N 117.552 0.15 1 653 143 144 GLU H H 9.281 0.03 1 654 143 144 GLU CA C 57.702 0.25 1 655 143 144 GLU CB C 28.461 0.25 1 656 143 144 GLU N N 127.678 0.15 1 657 144 145 SER H H 8.893 0.03 1 658 144 145 SER CA C 58.520 0.25 1 659 144 145 SER CB C 67.631 0.25 1 660 144 145 SER N N 120.928 0.15 1 661 145 146 ASP H H 9.052 0.03 1 662 145 146 ASP CA C 52.494 0.25 1 663 145 146 ASP CB C 42.163 0.25 1 664 145 146 ASP N N 117.974 0.15 1 665 146 147 THR H H 7.147 0.03 1 666 146 147 THR HG2 H 1.393 0.03 1 667 146 147 THR CA C 61.903 0.25 1 668 146 147 THR CB C 71.818 0.25 1 669 146 147 THR CG2 C 21.529 0.25 1 670 146 147 THR N N 117.834 0.15 1 671 147 148 PHE H H 9.581 0.03 1 672 147 148 PHE CA C 57.788 0.25 1 673 147 148 PHE CB C 42.255 0.25 1 674 147 148 PHE N N 127.678 0.15 1 675 148 149 PHE H H 9.308 0.03 1 676 148 149 PHE CA C 54.660 0.25 1 677 148 149 PHE CB C 41.194 0.25 1 678 148 149 PHE N N 125.990 0.15 1 679 150 151 GLU H H 7.579 0.03 1 680 150 151 GLU CA C 56.360 0.25 1 681 150 151 GLU CB C 29.384 0.25 1 682 150 151 GLU N N 115.302 0.15 1 683 151 152 ILE H H 8.108 0.03 1 684 151 152 ILE HG2 H 0.087 0.03 1 685 151 152 ILE HD1 H 0.224 0.03 1 686 151 152 ILE CA C 60.881 0.25 1 687 151 152 ILE CB C 38.169 0.25 1 688 151 152 ILE CG2 C 17.161 0.25 1 689 151 152 ILE CD1 C 12.890 0.25 1 690 151 152 ILE N N 124.443 0.15 1 691 152 153 ASP H H 8.655 0.03 1 692 152 153 ASP CA C 53.225 0.25 1 693 152 153 ASP CB C 39.847 0.25 1 694 152 153 ASP N N 127.537 0.15 1 695 153 154 LEU H H 8.708 0.03 1 696 153 154 LEU HD1 H 1.099 0.03 2 697 153 154 LEU HD2 H 0.957 0.03 2 698 153 154 LEU CA C 55.647 0.25 1 699 153 154 LEU CB C 39.658 0.25 1 700 153 154 LEU CD1 C 25.613 0.25 1 701 153 154 LEU CD2 C 22.215 0.25 1 702 153 154 LEU N N 129.506 0.15 1 703 154 155 GLU H H 8.655 0.03 1 704 154 155 GLU CA C 57.395 0.25 1 705 154 155 GLU CB C 28.557 0.25 1 706 154 155 GLU N N 117.552 0.15 1 707 155 156 LYS H H 7.420 0.03 1 708 155 156 LYS CA C 56.541 0.25 1 709 155 156 LYS CB C 34.308 0.25 1 710 155 156 LYS N N 117.834 0.15 1 711 156 157 TYR H H 8.435 0.03 1 712 156 157 TYR CA C 58.251 0.25 1 713 156 157 TYR CB C 39.499 0.25 1 714 156 157 TYR N N 117.552 0.15 1 715 157 158 LYS H H 8.541 0.03 1 716 157 158 LYS CA C 53.568 0.25 1 717 157 158 LYS CB C 33.725 0.25 1 718 157 158 LYS N N 119.662 0.15 1 719 158 159 LEU H H 8.629 0.03 1 720 158 159 LEU HD1 H 0.295 0.03 2 721 158 159 LEU HD2 H 0.778 0.03 2 722 158 159 LEU CA C 54.188 0.25 1 723 158 159 LEU CB C 41.236 0.25 1 724 158 159 LEU CD1 C 22.228 0.25 1 725 158 159 LEU CD2 C 26.030 0.25 1 726 158 159 LEU N N 125.990 0.15 1 727 159 160 LEU H H 9.176 0.03 1 728 159 160 LEU HD1 H 1.007 0.03 2 729 159 160 LEU HD2 H 1.012 0.03 2 730 159 160 LEU CA C 51.841 0.25 1 731 159 160 LEU CB C 39.990 0.25 1 732 159 160 LEU CD1 C 25.834 0.25 1 733 159 160 LEU CD2 C 22.463 0.25 1 734 159 160 LEU N N 131.193 0.15 1 735 161 162 GLU H H 7.500 0.03 1 736 161 162 GLU CA C 54.268 0.25 1 737 161 162 GLU CB C 30.623 0.25 1 738 161 162 GLU N N 112.631 0.15 1 739 162 163 TYR H H 8.823 0.03 1 740 162 163 TYR CA C 56.647 0.25 1 741 162 163 TYR CB C 41.403 0.25 1 742 162 163 TYR N N 124.303 0.15 1 743 164 165 GLY H H 8.638 0.03 1 744 164 165 GLY CA C 45.019 0.25 1 745 164 165 GLY N N 112.490 0.15 1 746 165 166 VAL H H 8.003 0.03 1 747 165 166 VAL HG1 H 1.049 0.03 2 748 165 166 VAL HG2 H 1.324 0.03 2 749 165 166 VAL CA C 61.113 0.25 1 750 165 166 VAL CB C 32.802 0.25 1 751 165 166 VAL CG1 C 21.732 0.25 1 752 165 166 VAL CG2 C 22.449 0.25 1 753 165 166 VAL N N 122.334 0.15 1 754 166 167 LEU H H 8.885 0.03 1 755 166 167 LEU HD1 H 1.071 0.03 2 756 166 167 LEU HD2 H 0.991 0.03 2 757 166 167 LEU CA C 55.423 0.25 1 758 166 167 LEU CB C 41.441 0.25 1 759 166 167 LEU CD1 C 25.536 0.25 1 760 166 167 LEU CD2 C 22.734 0.25 1 761 166 167 LEU N N 130.068 0.15 1 762 167 168 SER H H 8.743 0.03 1 763 167 168 SER CA C 58.913 0.25 1 764 167 168 SER CB C 64.323 0.25 1 765 167 168 SER N N 116.568 0.15 1 766 168 169 ASP H H 8.003 0.03 1 767 168 169 ASP CA C 53.029 0.25 1 768 168 169 ASP CB C 40.933 0.25 1 769 168 169 ASP N N 119.943 0.15 1 770 169 170 VAL H H 8.717 0.03 1 771 169 170 VAL HG1 H 0.887 0.03 2 772 169 170 VAL HG2 H 1.007 0.03 2 773 169 170 VAL CA C 64.380 0.25 1 774 169 170 VAL CB C 31.044 0.25 1 775 169 170 VAL CG1 C 21.590 0.25 1 776 169 170 VAL CG2 C 22.754 0.25 1 777 169 170 VAL N N 124.724 0.15 1 778 170 171 GLN H H 8.973 0.03 1 779 170 171 GLN CA C 51.919 0.25 1 780 170 171 GLN CB C 29.989 0.25 1 781 170 171 GLN N N 127.959 0.15 1 782 171 172 GLU H H 7.950 0.03 1 783 171 172 GLU CA C 55.124 0.25 1 784 171 172 GLU CB C 32.027 0.25 1 785 171 172 GLU N N 117.552 0.15 1 786 172 173 GLU H H 8.779 0.03 1 787 172 173 GLU CA C 56.093 0.25 1 788 172 173 GLU CB C 34.204 0.25 1 789 172 173 GLU N N 125.428 0.15 1 790 173 174 LYS H H 9.264 0.03 1 791 173 174 LYS CA C 56.269 0.25 1 792 173 174 LYS CB C 29.046 0.25 1 793 173 174 LYS N N 119.521 0.15 1 794 174 175 GLY H H 8.735 0.03 1 795 174 175 GLY CA C 45.012 0.25 1 796 174 175 GLY N N 103.912 0.15 1 797 175 176 ILE H H 8.355 0.03 1 798 175 176 ILE HG2 H 0.825 0.03 1 799 175 176 ILE HD1 H 1.044 0.03 1 800 175 176 ILE CA C 60.556 0.25 1 801 175 176 ILE CB C 37.956 0.25 1 802 175 176 ILE CG2 C 18.430 0.25 1 803 175 176 ILE CD1 C 14.261 0.25 1 804 175 176 ILE N N 125.146 0.15 1 805 176 177 LYS H H 8.294 0.03 1 806 176 177 LYS CA C 54.361 0.25 1 807 176 177 LYS CB C 33.853 0.25 1 808 176 177 LYS N N 126.271 0.15 1 809 177 178 TYR H H 8.496 0.03 1 810 177 178 TYR CA C 55.296 0.25 1 811 177 178 TYR CB C 40.714 0.25 1 812 177 178 TYR N N 115.865 0.15 1 813 178 179 LYS H H 8.232 0.03 1 814 178 179 LYS CA C 53.514 0.25 1 815 178 179 LYS CB C 35.731 0.25 1 816 178 179 LYS N N 116.849 0.15 1 817 179 180 PHE H H 9.237 0.03 1 818 179 180 PHE CA C 56.910 0.25 1 819 179 180 PHE CB C 39.303 0.25 1 820 179 180 PHE N N 123.881 0.15 1 821 180 181 GLU H H 9.370 0.03 1 822 180 181 GLU CA C 54.260 0.25 1 823 180 181 GLU CB C 34.049 0.25 1 824 180 181 GLU N N 122.896 0.15 1 825 181 182 VAL H H 8.567 0.03 1 826 181 182 VAL HG1 H -0.246 0.03 2 827 181 182 VAL HG2 H 0.566 0.03 2 828 181 182 VAL CA C 60.907 0.25 1 829 181 182 VAL CB C 32.952 0.25 1 830 181 182 VAL CG1 C 20.029 0.25 1 831 181 182 VAL CG2 C 21.246 0.25 1 832 181 182 VAL N N 123.037 0.15 1 833 182 183 TYR H H 9.281 0.03 1 834 182 183 TYR CA C 55.064 0.25 1 835 182 183 TYR CB C 42.133 0.25 1 836 182 183 TYR N N 123.318 0.15 1 837 183 184 GLU H H 9.308 0.03 1 838 183 184 GLU CA C 54.907 0.25 1 839 183 184 GLU CB C 34.529 0.25 1 840 183 184 GLU N N 119.943 0.15 1 841 184 185 LYS H H 8.964 0.03 1 842 184 185 LYS CA C 54.511 0.25 1 843 184 185 LYS CB C 34.988 0.25 1 844 184 185 LYS N N 125.990 0.15 1 845 185 186 ASN H H 8.823 0.03 1 846 185 186 ASN CA C 54.478 0.25 1 847 185 186 ASN CB C 39.959 0.25 1 848 185 186 ASN N N 121.631 0.15 1 849 186 187 ASP H H 7.659 0.03 1 850 186 187 ASP CA C 55.012 0.25 1 851 186 187 ASP CB C 42.127 0.25 1 852 186 187 ASP N N 126.131 0.15 1 stop_ save_ ######################## # Coupling constants # ######################## save_3Jcgco _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name DHFR_1 _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JCGC 2 VAL CG1 2 VAL C 1.87 . . 0.24 2 3JCGC 2 VAL CG2 2 VAL C 1.58 . . 0.41 3 3JCGC 8 ILE CG2 8 ILE C 0.63 . . 1.10 4 3JCGC 9 VAL CG1 9 VAL C 1.65 . . 0.13 5 3JCGC 9 VAL CG2 9 VAL C 1.08 . . 0.46 6 3JCGC 11 VAL CG1 11 VAL C 2.42 . . 0.09 7 3JCGC 11 VAL CG2 11 VAL C 0.80 . . 0.22 8 3JCGC 17 ILE CG2 17 ILE C 3.32 . . 0.83 9 3JCGC 32 PHE CG 32 PHE C 4.09 . . 0.46 10 3JCGC 34 TYR CG 34 TYR C 1.16 . . 0.60 11 3JCGC 35 PHE CG 35 PHE C 1.01 . . 0.31 12 3JCGC 39 THR CG2 39 THR C 3.45 . . 0.15 13 3JCGC 40 THR CG2 40 THR C 1.48 . . 0.13 14 3JCGC 41 THR CG2 41 THR C 0.66 . . 0.58 15 3JCGC 44 VAL CG1 44 VAL C 1.31 . . 0.04 16 3JCGC 44 VAL CG2 44 VAL C 2.74 . . 0.10 17 3JCGC 51 VAL CG1 51 VAL C 2.42 . . 0.01 18 3JCGC 51 VAL CG2 51 VAL C 1.93 . . 0.02 19 3JCGC 52 ILE CG2 52 ILE C 0.70 . . 0.64 20 3JCGC 57 THR CG2 57 THR C 0.91 . . 0.95 21 3JCGC 58 TRP CG 58 TRP C 0.97 . . 0.84 22 3JCGC 59 PHE CG 59 PHE C 4.44 . . 0.44 23 3JCGC 61 ILE CG2 61 ILE C 1.12 . . 0.43 24 3JCGC 72 ILE CG2 72 ILE C 0.84 . . 0.84 25 3JCGC 75 VAL CG1 75 VAL C 0.65 . . 0.49 26 3JCGC 75 VAL CG2 75 VAL C 3.30 . . 0.12 27 3JCGC 88 HIS CG 88 HIS C 4.99 . . 0.16 28 3JCGC 89 PHE CG 89 PHE C 4.14 . . 0.20 29 3JCGC 101 THR CG2 101 THR C 2.18 . . 0.08 30 3JCGC 110 VAL CG1 110 VAL C 1.06 . . 0.18 31 3JCGC 110 VAL CG2 110 VAL C 2.94 . . 0.09 32 3JCGC 113 VAL CG1 113 VAL C 1.05 . . 1.08 33 3JCGC 113 VAL CG2 113 VAL C 3.41 . . 0.03 34 3JCGC 114 TRP CG 114 TRP C 4.08 . . 0.30 35 3JCGC 115 ILE CG2 115 ILE C 0.30 . . 0.51 36 3JCGC 116 VAL CG1 116 VAL C 3.30 . . 0.08 37 3JCGC 116 VAL CG2 116 VAL C 0.67 . . 0.82 38 3JCGC 121 VAL CG1 121 VAL C 1.24 . . 0.21 39 3JCGC 121 VAL CG2 121 VAL C 3.22 . . 0.30 40 3JCGC 122 TYR CG 122 TYR C 3.12 . . 0.24 41 3JCGC 131 HIS CG 131 HIS C 1.56 . . 0.85 42 3JCGC 135 PHE CG 135 PHE C 4.28 . . 0.12 43 3JCGC 136 VAL CG1 136 VAL C 0.91 . . 0.24 44 3JCGC 136 VAL CG2 136 VAL C 3.27 . . 0.11 45 3JCGC 137 THR CG2 137 THR C 0.36 . . 0.63 46 3JCGC 139 ILE CG2 139 ILE C 0.53 . . 0.46 47 3JCGC 143 PHE CG 143 PHE C 4.18 . . 0.16 48 3JCGC 147 THR CG2 147 THR C 0.66 . . 0.23 49 3JCGC 148 PHE CG 148 PHE C 3.98 . . 1.49 50 3JCGC 152 ILE CG2 152 ILE C 0.98 . . 0.16 51 3JCGC 157 TYR CG 157 TYR C 3.11 . . 0.46 52 3JCGC 166 VAL CG1 166 VAL C 1.26 . . 0.25 53 3JCGC 166 VAL CG2 166 VAL C 3.56 . . 0.10 54 3JCGC 170 VAL CG1 170 VAL C 1.11 . . 0.17 55 3JCGC 176 ILE CG2 176 ILE C 0.53 . . 0.46 56 3JCGC 178 TYR CG 178 TYR C 1.76 . . 0.52 57 3JCGC 180 PHE CG 180 PHE C 4.26 . . 0.27 58 3JCGC 182 VAL CG1 182 VAL C 0.31 . . 0.27 59 3JCGC 182 VAL CG2 182 VAL C 3.33 . . 0.16 60 3JCGC 183 TYR CG 183 TYR C 3.50 . . 0.56 stop_ save_ save_3Jcgn _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name DHFR_1 _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JCGN 2 VAL CG1 2 VAL N 0.44 . . 0.57 2 3JCGN 2 VAL CG2 2 VAL N 0.63 . . 0.75 3 3JCGN 8 ILE CG2 8 ILE N 0.61 . . 0.33 4 3JCGN 9 VAL CG1 9 VAL N 0.66 . . 0.59 5 3JCGN 9 VAL CG2 9 VAL N 1.30 . . 0.16 6 3JCGN 11 VAL CG1 11 VAL N 0.84 . . 0.17 7 3JCGN 11 VAL CG2 11 VAL N 1.11 . . 0.29 8 3JCGN 17 ILE CG2 17 ILE N 0.58 . . 0.65 9 3JCGN 32 PHE CG 32 PHE N 0.54 . . 0.39 10 3JCGN 34 TYR CG 34 TYR N 2.66 . . 0.12 11 3JCGN 35 PHE CG 35 PHE N 2.46 . . 0.12 12 3JCGN 39 THR CG2 39 THR N 0.78 . . 1.07 13 3JCGN 40 THR CG2 40 THR N 0.90 . . 0.17 14 3JCGN 41 THR CG2 41 THR N 1.42 . . 0.25 15 3JCGN 44 VAL CG1 44 VAL N 1.37 . . 0.05 16 3JCGN 44 VAL CG2 44 VAL N 0.63 . . 0.18 17 3JCGN 51 VAL CG1 51 VAL N 1.06 . . 0.10 18 3JCGN 51 VAL CG2 51 VAL N 1.13 . . 0.04 19 3JCGN 52 ILE CG2 52 ILE N 1.58 . . 0.12 20 3JCGN 57 THR CG2 57 THR N 1.44 . . 0.16 21 3JCGN 58 TRP CG 58 TRP N 2.79 . . 0.06 22 3JCGN 59 PHE CG 59 PHE N 0.21 . . 0.33 23 3JCGN 61 ILE CG2 61 ILE N 1.71 . . 0.42 24 3JCGN 72 ILE CG2 72 ILE N 1.81 . . 0.26 25 3JCGN 75 VAL CG1 75 VAL N 1.71 . . 0.06 26 3JCGN 75 VAL CG2 75 VAL N 0.40 . . 0.40 27 3JCGN 88 HIS CG 88 HIS N 0.42 . . 0.30 28 3JCGN 89 PHE CG 89 PHE N 0.23 . . 0.27 29 3JCGN 101 THR CG2 101 THR N 0.92 . . 0.23 30 3JCGN 110 VAL CG1 110 VAL N 1.32 . . 0.21 31 3JCGN 110 VAL CG2 110 VAL N 0.48 . . 0.43 32 3JCGN 113 VAL CG1 113 VAL N 1.82 . . 0.22 33 3JCGN 113 VAL CG2 113 VAL N 0.30 . . 0.28 34 3JCGN 114 TRP CG 114 TRP N 0.21 . . 0.29 35 3JCGN 115 ILE CG2 115 ILE N 2.03 . . 0.36 36 3JCGN 116 VAL CG1 116 VAL N 0.83 . . 0.72 37 3JCGN 116 VAL CG2 116 VAL N 0.23 . . 0.40 38 3JCGN 121 VAL CG1 121 VAL N 1.92 . . 0.25 39 3JCGN 121 VAL CG2 121 VAL N 0.85 . . 0.65 40 3JCGN 122 TYR CG 122 TYR N 0.09 . . 0.06 41 3JCGN 128 HIS CG 128 HIS N 2.80 . . 0.10 42 3JCGN 131 HIS CG 131 HIS N 2.81 . . 0.08 43 3JCGN 135 PHE CG 135 PHE N 1.16 . . 1.22 44 3JCGN 136 VAL CG1 136 VAL N 1.68 . . 0.22 45 3JCGN 136 VAL CG2 136 VAL N 0.68 . . 0.43 46 3JCGN 137 THR CG2 137 THR N 1.68 . . 0.23 47 3JCGN 139 ILE CG2 139 ILE N 1.55 . . 0.43 48 3JCGN 143 PHE CG 143 PHE N 0.09 . . 0.17 49 3JCGN 147 THR CG2 147 THR N 1.08 . . 0.12 50 3JCGN 148 PHE CG 148 PHE N 0.50 . . 0.34 51 3JCGN 149 PHE CG 149 PHE N 2.51 . . 0.15 52 3JCGN 152 ILE CG2 152 ILE N 1.85 . . 0.35 53 3JCGN 157 TYR CG 157 TYR N 0.08 . . 0.15 54 3JCGN 163 TYR CG 163 TYR N 2.08 . . 0.04 55 3JCGN 166 VAL CG1 166 VAL N 1.74 . . 0.20 56 3JCGN 166 VAL CG2 166 VAL N 0.55 . . 0.48 57 3JCGN 170 VAL CG1 170 VAL N 1.75 . . 0.16 58 3JCGN 176 ILE CG2 176 ILE N 1.72 . . 0.23 59 3JCGN 178 TYR CG 178 TYR N 0.67 . . 0.26 60 3JCGN 180 PHE CG 180 PHE N 0.42 . . 0.41 61 3JCGN 182 VAL CG1 182 VAL N 1.71 . . 0.09 62 3JCGN 182 VAL CG2 182 VAL N 0.59 . . 0.65 63 3JCGN 183 TYR CG 183 TYR N 0.83 . . 0.30 stop_ save_