data_19565 ####################### # 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 THF ; _BMRB_accession_number 19565 _BMRB_flat_file_name bmr19565.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" 260 "13C chemical shifts" 260 "15N chemical shifts" 170 "coupling constants" 122 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' 19566 'DHFR bound to NADPH' 19567 'DHFR bound to NADP+ and folate' 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 $DHFR NADP+ $entity_NDP Tetrahydrofolate $entity_THG 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 4M6L 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_THG _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common (6S)-5,6,7,8-TETRAHYDROFOLATE _BMRB_code THG _PDB_code THG _Molecular_mass 445.429 _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 N3 N3 N . 0 . ? C2 C2 C . 0 . ? N1 N1 N . 0 . ? C8A C8A C . 0 . ? C4A C4A C . 0 . ? C4 C4 C . 0 . ? N8 N8 N . 0 . ? C7 C7 C . 0 . ? C6 C6 C . 0 . ? N5 N5 N . 0 . ? C9 C9 C . 0 . ? N10 N10 N . 0 . ? C4' C4' C . 0 . ? C3' C3' C . 0 . ? C2' C2' C . 0 . ? C1' C1' C . 0 . ? C6' C6' C . 0 . ? C5' C5' C . 0 . ? C11 C11 C . 0 . ? N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? OX2 OX2 O . 0 . ? OX1 OX1 O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE1 OE1 O . 0 . ? OE2 OE2 O . 0 . ? O11 O11 O . 0 . ? O4 O4 O . 0 . ? N2 N2 N . 0 . ? HN3 HN3 H . 0 . ? HN8 HN8 H . 0 . ? HC71 HC71 H . 0 . ? HC72 HC72 H . 0 . ? HC6 HC6 H . 0 . ? HN5 HN5 H . 0 . ? HC91 HC91 H . 0 . ? HC92 HC92 H . 0 . ? H10 H10 H . 0 . ? HC3 HC3 H . 0 . ? HC2 HC2 H . 0 . ? HC61 HC61 H . 0 . ? HC5 HC5 H . 0 . ? HN HN H . 0 . ? HCA HCA H . 0 . ? HX2 HX2 H . 0 . ? HCB1 HCB1 H . 0 . ? HCB2 HCB2 H . 0 . ? HCG1 HCG1 H . 0 . ? HCG2 HCG2 H . 0 . ? HE2 HE2 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 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 N3 C2 ? ? SING N3 C4 ? ? SING N3 HN3 ? ? DOUB C2 N1 ? ? SING C2 N2 ? ? SING N1 C8A ? ? DOUB C8A C4A ? ? SING C8A N8 ? ? SING C4A C4 ? ? SING C4A N5 ? ? DOUB C4 O4 ? ? SING N8 C7 ? ? SING N8 HN8 ? ? SING C7 C6 ? ? SING C7 HC71 ? ? SING C7 HC72 ? ? SING C6 N5 ? ? SING C6 C9 ? ? SING C6 HC6 ? ? SING N5 HN5 ? ? SING C9 N10 ? ? SING C9 HC91 ? ? SING C9 HC92 ? ? SING N10 C4' ? ? SING N10 H10 ? ? DOUB C4' C3' ? ? SING C4' C5' ? ? SING C3' C2' ? ? SING C3' HC3 ? ? DOUB C2' C1' ? ? SING C2' HC2 ? ? SING C1' C6' ? ? SING C1' C11 ? ? DOUB C6' C5' ? ? SING C6' HC61 ? ? SING C5' HC5 ? ? SING C11 N ? ? DOUB C11 O11 ? ? SING N CA ? ? SING N HN ? ? SING CA C ? ? SING CA CB ? ? SING CA HCA ? ? SING C OX2 ? ? DOUB C OX1 ? ? SING OX2 HX2 ? ? SING CB CG ? ? SING CB HCB1 ? ? SING CB HCB2 ? ? SING CG CD ? ? SING CG HCG1 ? ? SING CG HCG2 ? ? DOUB CD OE1 ? ? SING CD OE2 ? ? SING OE2 HE2 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? 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_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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 1H-13C NOESY' '3D 1H-15N TOCSY' '3D HCCH-COSY' '3D HNCACB' 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 _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 CG1 C 20.533 0.25 1 6 1 2 VAL CG2 C 20.048 0.25 1 7 3 4 SER H H 7.688 0.03 1 8 3 4 SER CA C 57.605 0.25 1 9 3 4 SER N N 113.379 0.15 1 10 4 5 LEU H H 8.424 0.03 1 11 4 5 LEU CA C 54.457 0.25 1 12 4 5 LEU N N 124.067 0.15 1 13 5 6 ASN H H 7.819 0.03 1 14 5 6 ASN CA C 51.621 0.25 1 15 5 6 ASN N N 120.850 0.15 1 16 6 7 CYS H H 9.388 0.03 1 17 6 7 CYS CA C 57.424 0.25 1 18 6 7 CYS N N 118.178 0.15 1 19 7 8 ILE H H 9.142 0.03 1 20 7 8 ILE HG2 H 1.498 0.03 1 21 7 8 ILE HD1 H 0.610 0.03 1 22 7 8 ILE CA C 59.677 0.25 1 23 7 8 ILE CG2 C 17.020 0.25 1 24 7 8 ILE CD1 C 14.474 0.25 1 25 7 8 ILE N N 124.155 0.15 1 26 8 9 VAL H H 8.923 0.03 1 27 8 9 VAL HG1 H -0.093 0.03 2 28 8 9 VAL HG2 H 0.508 0.03 2 29 8 9 VAL CA C 60.997 0.25 1 30 8 9 VAL CG1 C 18.337 0.25 1 31 8 9 VAL CG2 C 21.308 0.25 1 32 8 9 VAL N N 125.737 0.15 1 33 9 10 ALA H H 8.581 0.03 1 34 9 10 ALA HB H 1.434 0.03 1 35 9 10 ALA CA C 51.250 0.25 1 36 9 10 ALA CB C 21.544 0.25 1 37 9 10 ALA N N 128.638 0.15 1 38 10 11 VAL H H 9.125 0.03 1 39 10 11 VAL HG1 H 0.616 0.03 2 40 10 11 VAL HG2 H 0.867 0.03 2 41 10 11 VAL CA C 58.084 0.25 1 42 10 11 VAL CG1 C 21.513 0.25 1 43 10 11 VAL CG2 C 21.291 0.25 1 44 10 11 VAL N N 117.492 0.15 1 45 11 12 SER H H 9.046 0.03 1 46 11 12 SER CA C 58.810 0.25 1 47 11 12 SER N N 117.071 0.15 1 48 12 13 GLN H H 8.152 0.03 1 49 12 13 GLN CA C 59.629 0.25 1 50 12 13 GLN N N 123.012 0.15 1 51 13 14 ASN H H 9.107 0.03 1 52 13 14 ASN CA C 53.031 0.25 1 53 13 14 ASN N N 112.359 0.15 1 54 14 15 MET H H 8.170 0.03 1 55 14 15 MET HE H 2.233 0.03 1 56 14 15 MET CA C 55.846 0.25 1 57 14 15 MET CE C 18.511 0.25 1 58 14 15 MET N N 110.883 0.15 1 59 15 16 GLY H H 8.126 0.03 1 60 15 16 GLY CA C 45.655 0.25 1 61 15 16 GLY N N 107.578 0.15 1 62 16 17 ILE H H 8.783 0.03 1 63 16 17 ILE HG2 H 1.020 0.03 1 64 16 17 ILE HD1 H 0.271 0.03 1 65 16 17 ILE CA C 59.937 0.25 1 66 16 17 ILE CG2 C 18.906 0.25 1 67 16 17 ILE CD1 C 13.554 0.25 1 68 16 17 ILE N N 107.806 0.15 1 69 17 18 GLY H H 7.442 0.03 1 70 17 18 GLY CA C 44.787 0.25 1 71 17 18 GLY N N 110.039 0.15 1 72 18 19 LYS H H 8.985 0.03 1 73 18 19 LYS CA C 56.150 0.25 1 74 18 19 LYS N N 123.048 0.15 1 75 19 20 ASN H H 10.772 0.03 1 76 19 20 ASN CA C 54.240 0.25 1 77 19 20 ASN N N 130.835 0.15 1 78 20 21 GLY H H 9.563 0.03 1 79 20 21 GLY CA C 45.965 0.25 1 80 20 21 GLY N N 105.433 0.15 1 81 21 22 ASP H H 7.740 0.03 1 82 21 22 ASP CA C 51.369 0.25 1 83 21 22 ASP N N 120.604 0.15 1 84 22 23 LEU H H 9.905 0.03 1 85 22 23 LEU CA C 53.240 0.25 1 86 22 23 LEU N N 124.067 0.15 1 87 27 28 LEU H H 8.406 0.03 1 88 27 28 LEU HD1 H 0.097 0.03 2 89 27 28 LEU HD2 H 0.655 0.03 2 90 27 28 LEU CA C 52.679 0.25 1 91 27 28 LEU CD1 C 25.485 0.25 1 92 27 28 LEU CD2 C 23.390 0.25 1 93 27 28 LEU N N 128.304 0.15 1 94 28 29 ARG H H 8.687 0.03 1 95 28 29 ARG CA C 60.157 0.25 1 96 28 29 ARG N N 124.401 0.15 1 97 29 30 ASN H H 11.237 0.03 1 98 29 30 ASN CA C 55.758 0.25 1 99 29 30 ASN N N 121.096 0.15 1 100 30 31 GLU H H 7.565 0.03 1 101 30 31 GLU CA C 62.004 0.25 1 102 30 31 GLU N N 131.099 0.15 1 103 31 32 PHE H H 8.301 0.03 1 104 31 32 PHE CA C 59.453 0.25 1 105 31 32 PHE N N 116.666 0.15 1 106 32 33 ARG H H 8.108 0.03 1 107 32 33 ARG CA C 59.277 0.25 1 108 32 33 ARG N N 118.459 0.15 1 109 33 34 TYR H H 7.758 0.03 1 110 33 34 TYR CA C 61.722 0.25 1 111 33 34 TYR N N 123.944 0.15 1 112 34 35 PHE H H 8.319 0.03 1 113 34 35 PHE CA C 61.828 0.25 1 114 34 35 PHE N N 121.096 0.15 1 115 35 36 GLN H H 9.037 0.03 1 116 35 36 GLN CA C 59.805 0.25 1 117 35 36 GLN N N 122.819 0.15 1 118 36 37 ARG H H 8.625 0.03 1 119 36 37 ARG CA C 59.981 0.25 1 120 36 37 ARG N N 123.048 0.15 1 121 37 38 MET H H 8.354 0.03 1 122 37 38 MET HE H 1.828 0.03 1 123 37 38 MET CA C 56.147 0.25 1 124 37 38 MET CE C 17.480 0.25 1 125 37 38 MET N N 117.914 0.15 1 126 38 39 THR H H 6.829 0.03 1 127 38 39 THR HG2 H -0.196 0.03 1 128 38 39 THR CA C 63.193 0.25 1 129 38 39 THR CG2 C 20.819 0.25 1 130 38 39 THR N N 102.462 0.15 1 131 39 40 THR H H 7.460 0.03 1 132 39 40 THR HG2 H 1.189 0.03 1 133 39 40 THR CA C 64.938 0.25 1 134 39 40 THR CG2 C 21.751 0.25 1 135 39 40 THR N N 115.049 0.15 1 136 40 41 THR H H 7.127 0.03 1 137 40 41 THR HG2 H 1.196 0.03 1 138 40 41 THR CA C 66.051 0.25 1 139 40 41 THR CG2 C 20.704 0.25 1 140 40 41 THR N N 117.616 0.15 1 141 41 42 SER H H 8.669 0.03 1 142 41 42 SER CA C 56.825 0.25 1 143 41 42 SER N N 126.265 0.15 1 144 42 43 SER H H 9.677 0.03 1 145 42 43 SER CA C 59.606 0.25 1 146 42 43 SER N N 121.131 0.15 1 147 43 44 VAL H H 7.644 0.03 1 148 43 44 VAL HG1 H 0.940 0.03 2 149 43 44 VAL HG2 H 0.909 0.03 2 150 43 44 VAL CA C 61.300 0.25 1 151 43 44 VAL CG1 C 21.127 0.25 1 152 43 44 VAL CG2 C 20.465 0.25 1 153 43 44 VAL N N 121.307 0.15 1 154 44 45 GLU H H 8.704 0.03 1 155 44 45 GLU CA C 57.979 0.25 1 156 44 45 GLU N N 128.444 0.15 1 157 45 46 GLY H H 8.871 0.03 1 158 45 46 GLY CA C 45.324 0.25 1 159 45 46 GLY N N 112.588 0.15 1 160 46 47 LYS H H 7.512 0.03 1 161 46 47 LYS CA C 55.494 0.25 1 162 46 47 LYS N N 118.143 0.15 1 163 47 48 GLN H H 8.450 0.03 1 164 47 48 GLN CA C 54.118 0.25 1 165 47 48 GLN N N 117.809 0.15 1 166 48 49 ASN H H 9.957 0.03 1 167 48 49 ASN CA C 51.614 0.25 1 168 48 49 ASN N N 120.428 0.15 1 169 49 50 LEU H H 8.932 0.03 1 170 49 50 LEU CA C 53.543 0.25 1 171 49 50 LEU N N 123.593 0.15 1 172 50 51 VAL H H 9.537 0.03 1 173 50 51 VAL HG1 H 0.990 0.03 2 174 50 51 VAL HG2 H 1.014 0.03 2 175 50 51 VAL CA C 59.629 0.25 1 176 50 51 VAL CG1 C 23.053 0.25 1 177 50 51 VAL CG2 C 21.484 0.25 1 178 50 51 VAL N N 123.276 0.15 1 179 51 52 ILE H H 9.072 0.03 1 180 51 52 ILE HG2 H 0.635 0.03 1 181 51 52 ILE HD1 H 0.638 0.03 1 182 51 52 ILE CA C 60.772 0.25 1 183 51 52 ILE CG2 C 16.445 0.25 1 184 51 52 ILE CD1 C 14.364 0.25 1 185 51 52 ILE N N 125.016 0.15 1 186 52 53 MET H H 8.669 0.03 1 187 52 53 MET HE H 2.045 0.03 1 188 52 53 MET CA C 52.517 0.25 1 189 52 53 MET CE C 17.710 0.25 1 190 52 53 MET N N 123.276 0.15 1 191 53 54 GLY H H 9.633 0.03 1 192 53 54 GLY CA C 43.954 0.25 1 193 53 54 GLY N N 105.943 0.15 1 194 54 55 LYS H H 7.635 0.03 1 195 54 55 LYS CA C 60.508 0.25 1 196 54 55 LYS N N 118.969 0.15 1 197 55 56 LYS H H 7.924 0.03 1 198 55 56 LYS CA C 60.245 0.25 1 199 55 56 LYS N N 114.082 0.15 1 200 56 57 THR H H 9.256 0.03 1 201 56 57 THR HG2 H 1.356 0.03 1 202 56 57 THR CA C 69.130 0.25 1 203 56 57 THR CG2 C 21.469 0.25 1 204 56 57 THR N N 121.536 0.15 1 205 57 58 TRP H H 7.924 0.03 1 206 57 58 TRP CA C 61.282 0.25 1 207 57 58 TRP N N 124.085 0.15 1 208 58 59 PHE H H 7.460 0.03 1 209 58 59 PHE CA C 61.523 0.25 1 210 58 59 PHE N N 111.287 0.15 1 211 59 60 SER H H 7.872 0.03 1 212 59 60 SER CA C 59.366 0.25 1 213 59 60 SER N N 115.998 0.15 1 214 60 61 ILE H H 7.197 0.03 1 215 60 61 ILE HG2 H 0.156 0.03 1 216 60 61 ILE HD1 H 0.238 0.03 1 217 60 61 ILE CA C 59.532 0.25 1 218 60 61 ILE CG2 C 15.832 0.25 1 219 60 61 ILE CD1 C 13.554 0.25 1 220 60 61 ILE N N 130.730 0.15 1 221 62 63 GLU H H 8.581 0.03 1 222 62 63 GLU CA C 60.860 0.25 1 223 62 63 GLU N N 125.052 0.15 1 224 63 64 LYS H H 8.283 0.03 1 225 63 64 LYS CA C 57.908 0.25 1 226 63 64 LYS N N 115.277 0.15 1 227 64 65 ASN H H 8.091 0.03 1 228 64 65 ASN CA C 51.360 0.25 1 229 64 65 ASN N N 117.510 0.15 1 230 65 66 ARG H H 7.057 0.03 1 231 65 66 ARG CA C 53.378 0.25 1 232 65 66 ARG N N 116.649 0.15 1 233 67 68 LEU H H 9.247 0.03 1 234 67 68 LEU HD2 H 0.717 0.03 2 235 67 68 LEU CA C 55.383 0.25 1 236 67 68 LEU CD2 C 21.555 0.25 1 237 67 68 LEU N N 119.901 0.15 1 238 68 69 LYS H H 8.783 0.03 1 239 68 69 LYS CA C 57.672 0.25 1 240 68 69 LYS N N 127.565 0.15 1 241 70 71 ARG H H 7.512 0.03 1 242 70 71 ARG CA C 54.326 0.25 1 243 70 71 ARG N N 118.143 0.15 1 244 71 72 ILE H H 9.090 0.03 1 245 71 72 ILE HG2 H 1.059 0.03 1 246 71 72 ILE HD1 H 0.728 0.03 1 247 71 72 ILE CA C 61.476 0.25 1 248 71 72 ILE CG2 C 18.932 0.25 1 249 71 72 ILE CD1 C 13.861 0.25 1 250 71 72 ILE N N 124.313 0.15 1 251 72 73 ASN H H 12.842 0.03 1 252 72 73 ASN CA C 53.731 0.25 1 253 72 73 ASN N N 131.099 0.15 1 254 73 74 LEU H H 9.353 0.03 1 255 73 74 LEU CA C 54.758 0.25 1 256 73 74 LEU N N 129.570 0.15 1 257 74 75 VAL H H 8.170 0.03 1 258 74 75 VAL HG1 H 0.527 0.03 2 259 74 75 VAL HG2 H 0.128 0.03 2 260 74 75 VAL CA C 60.010 0.25 1 261 74 75 VAL CG1 C 20.423 0.25 1 262 74 75 VAL CG2 C 21.810 0.25 1 263 74 75 VAL N N 126.106 0.15 1 264 75 76 LEU H H 8.511 0.03 1 265 75 76 LEU HD1 H 0.083 0.03 2 266 75 76 LEU HD2 H 0.164 0.03 2 267 75 76 LEU CA C 52.078 0.25 1 268 75 76 LEU CD1 C 26.482 0.25 1 269 75 76 LEU CD2 C 23.884 0.25 1 270 75 76 LEU N N 126.686 0.15 1 271 76 77 SER H H 7.994 0.03 1 272 76 77 SER CA C 59.281 0.25 1 273 76 77 SER N N 113.836 0.15 1 274 77 78 ARG H H 11.009 0.03 1 275 77 78 ARG CA C 57.518 0.25 1 276 77 78 ARG N N 128.497 0.15 1 277 78 79 GLU H H 8.327 0.03 1 278 78 79 GLU CA C 57.430 0.25 1 279 78 79 GLU N N 119.268 0.15 1 280 79 80 LEU H H 8.406 0.03 1 281 79 80 LEU HD1 H 0.930 0.03 2 282 79 80 LEU HD2 H 1.086 0.03 2 283 79 80 LEU CA C 55.565 0.25 1 284 79 80 LEU CD1 C 25.374 0.25 1 285 79 80 LEU CD2 C 22.338 0.25 1 286 79 80 LEU N N 119.567 0.15 1 287 80 81 LYS H H 8.739 0.03 1 288 80 81 LYS CA C 55.542 0.25 1 289 80 81 LYS N N 118.284 0.15 1 290 81 82 GLU H H 7.486 0.03 1 291 81 82 GLU CA C 53.049 0.25 1 292 81 82 GLU N N 116.385 0.15 1 293 84 85 GLN H H 8.459 0.03 1 294 84 85 GLN CA C 58.661 0.25 1 295 84 85 GLN N N 121.360 0.15 1 296 85 86 GLY H H 8.783 0.03 1 297 85 86 GLY CA C 44.976 0.25 1 298 85 86 GLY N N 116.578 0.15 1 299 86 87 ALA H H 7.942 0.03 1 300 86 87 ALA HB H 0.227 0.03 1 301 86 87 ALA CA C 51.883 0.25 1 302 86 87 ALA CB C 17.101 0.25 1 303 86 87 ALA N N 122.907 0.15 1 304 87 88 HIS H H 7.617 0.03 1 305 87 88 HIS CA C 60.619 0.25 1 306 87 88 HIS N N 117.897 0.15 1 307 88 89 PHE H H 7.652 0.03 1 308 88 89 PHE CA C 57.254 0.25 1 309 88 89 PHE N N 111.920 0.15 1 310 89 90 LEU H H 8.801 0.03 1 311 89 90 LEU HD1 H 0.850 0.03 2 312 89 90 LEU HD2 H 0.454 0.03 2 313 89 90 LEU CA C 53.058 0.25 1 314 89 90 LEU CD1 C 24.952 0.25 1 315 89 90 LEU CD2 C 25.562 0.25 1 316 89 90 LEU N N 124.137 0.15 1 317 90 91 SER H H 8.608 0.03 1 318 90 91 SER CA C 57.945 0.25 1 319 90 91 SER N N 119.743 0.15 1 320 91 92 ARG H H 8.906 0.03 1 321 91 92 ARG CA C 55.592 0.25 1 322 91 92 ARG N N 119.514 0.15 1 323 92 93 SER H H 7.530 0.03 1 324 92 93 SER CA C 57.125 0.25 1 325 92 93 SER N N 109.019 0.15 1 326 93 94 LEU H H 9.519 0.03 1 327 93 94 LEU CA C 58.133 0.25 1 328 93 94 LEU N N 123.997 0.15 1 329 94 95 ASP H H 8.704 0.03 1 330 94 95 ASP CA C 58.062 0.25 1 331 94 95 ASP N N 117.616 0.15 1 332 95 96 ASP H H 8.108 0.03 1 333 95 96 ASP CA C 57.605 0.25 1 334 95 96 ASP N N 119.620 0.15 1 335 96 97 ALA H H 7.819 0.03 1 336 96 97 ALA HB H 1.451 0.03 1 337 96 97 ALA CA C 55.054 0.25 1 338 96 97 ALA CB C 19.593 0.25 1 339 96 97 ALA N N 124.876 0.15 1 340 97 98 LEU H H 8.073 0.03 1 341 97 98 LEU HD1 H 0.636 0.03 2 342 97 98 LEU HD2 H 0.700 0.03 2 343 97 98 LEU CA C 57.117 0.25 1 344 97 98 LEU CD1 C 25.017 0.25 1 345 97 98 LEU CD2 C 22.193 0.25 1 346 97 98 LEU N N 113.607 0.15 1 347 98 99 LYS H H 8.178 0.03 1 348 98 99 LYS CA C 59.008 0.25 1 349 98 99 LYS N N 122.028 0.15 1 350 99 100 LEU H H 7.705 0.03 1 351 99 100 LEU HD1 H 0.671 0.03 2 352 99 100 LEU HD2 H 0.451 0.03 2 353 99 100 LEU CA C 57.995 0.25 1 354 99 100 LEU CD1 C 24.029 0.25 1 355 99 100 LEU CD2 C 24.182 0.25 1 356 99 100 LEU N N 122.186 0.15 1 357 100 101 THR H H 7.092 0.03 1 358 100 101 THR HG2 H 1.234 0.03 1 359 100 101 THR CA C 64.555 0.25 1 360 100 101 THR CG2 C 21.716 0.25 1 361 100 101 THR N N 104.009 0.15 1 362 101 102 GLU H H 7.390 0.03 1 363 101 102 GLU CA C 55.582 0.25 1 364 101 102 GLU N N 116.754 0.15 1 365 102 103 GLN H H 7.644 0.03 1 366 102 103 GLN CA C 54.339 0.25 1 367 102 103 GLN N N 121.307 0.15 1 368 104 105 GLU H H 9.256 0.03 1 369 104 105 GLU CA C 59.893 0.25 1 370 104 105 GLU N N 115.840 0.15 1 371 105 106 LEU H H 7.486 0.03 1 372 105 106 LEU HD1 H 0.426 0.03 2 373 105 106 LEU HD2 H 0.738 0.03 2 374 105 106 LEU CA C 55.096 0.25 1 375 105 106 LEU CD1 C 24.846 0.25 1 376 105 106 LEU CD2 C 23.739 0.25 1 377 105 106 LEU N N 116.385 0.15 1 378 106 107 ALA H H 8.424 0.03 1 379 106 107 ALA HB H 1.309 0.03 1 380 106 107 ALA CA C 55.533 0.25 1 381 106 107 ALA CB C 18.489 0.25 1 382 106 107 ALA N N 124.014 0.15 1 383 107 108 ASN H H 8.468 0.03 1 384 107 108 ASN CA C 54.092 0.25 1 385 107 108 ASN N N 112.746 0.15 1 386 108 109 LYS H H 7.959 0.03 1 387 108 109 LYS CA C 57.078 0.25 1 388 108 109 LYS N N 117.633 0.15 1 389 109 110 VAL H H 7.530 0.03 1 390 109 110 VAL HG1 H 0.907 0.03 2 391 109 110 VAL HG2 H 0.983 0.03 2 392 109 110 VAL CA C 61.212 0.25 1 393 109 110 VAL CG1 C 22.131 0.25 1 394 109 110 VAL CG2 C 23.675 0.25 1 395 109 110 VAL N N 118.108 0.15 1 396 110 111 ASP H H 8.599 0.03 1 397 110 111 ASP CA C 54.118 0.25 1 398 110 111 ASP N N 126.106 0.15 1 399 111 112 MET H H 8.056 0.03 1 400 111 112 MET HE H 2.158 0.03 1 401 111 112 MET CA C 55.142 0.25 1 402 111 112 MET CE C 16.944 0.25 1 403 111 112 MET N N 115.629 0.15 1 404 112 113 VAL H H 8.432 0.03 1 405 112 113 VAL HG1 H 0.809 0.03 2 406 112 113 VAL HG2 H 0.970 0.03 2 407 112 113 VAL CA C 61.740 0.25 1 408 112 113 VAL CG1 C 22.379 0.25 1 409 112 113 VAL CG2 C 21.873 0.25 1 410 112 113 VAL N N 120.165 0.15 1 411 113 114 TRP H H 9.642 0.03 1 412 113 114 TRP CA C 55.540 0.25 1 413 113 114 TRP N N 127.917 0.15 1 414 114 115 ILE H H 9.843 0.03 1 415 114 115 ILE HG2 H 1.012 0.03 1 416 114 115 ILE HD1 H 0.833 0.03 1 417 114 115 ILE CA C 60.474 0.25 1 418 114 115 ILE CG2 C 19.689 0.25 1 419 114 115 ILE CD1 C 13.205 0.25 1 420 114 115 ILE N N 125.315 0.15 1 421 115 116 VAL H H 8.871 0.03 1 422 115 116 VAL HG1 H 1.345 0.03 2 423 115 116 VAL HG2 H 1.310 0.03 2 424 115 116 VAL CA C 60.157 0.25 1 425 115 116 VAL CG1 C 22.074 0.25 1 426 115 116 VAL CG2 C 20.780 0.25 1 427 115 116 VAL N N 118.512 0.15 1 428 116 117 GLY H H 6.136 0.03 1 429 116 117 GLY CA C 42.739 0.25 1 430 116 117 GLY N N 101.987 0.15 1 431 117 118 GLY H H 7.644 0.03 1 432 117 118 GLY CA C 46.106 0.25 1 433 117 118 GLY N N 109.195 0.15 1 434 118 119 SER H H 9.125 0.03 1 435 118 119 SER CA C 64.819 0.25 1 436 118 119 SER N N 118.881 0.15 1 437 119 120 SER H H 10.098 0.03 1 438 119 120 SER CA C 62.004 0.25 1 439 119 120 SER N N 116.473 0.15 1 440 120 121 VAL H H 7.425 0.03 1 441 120 121 VAL HG1 H 0.740 0.03 2 442 120 121 VAL HG2 H 0.852 0.03 2 443 120 121 VAL CA C 65.875 0.25 1 444 120 121 VAL CG1 C 21.949 0.25 1 445 120 121 VAL CG2 C 22.253 0.25 1 446 120 121 VAL N N 125.034 0.15 1 447 121 122 TYR H H 8.450 0.03 1 448 121 122 TYR CA C 60.362 0.25 1 449 121 122 TYR N N 117.721 0.15 1 450 122 123 LYS H H 8.187 0.03 1 451 122 123 LYS CA C 60.213 0.25 1 452 122 123 LYS N N 117.369 0.15 1 453 123 124 GLU H H 7.652 0.03 1 454 123 124 GLU CA C 59.365 0.25 1 455 123 124 GLU N N 117.158 0.15 1 456 124 125 ALA H H 8.573 0.03 1 457 124 125 ALA HB H 1.504 0.03 1 458 124 125 ALA CA C 55.629 0.25 1 459 124 125 ALA CB C 19.269 0.25 1 460 124 125 ALA N N 121.272 0.15 1 461 125 126 MET H H 8.476 0.03 1 462 125 126 MET HE H 1.489 0.03 1 463 125 126 MET CA C 58.436 0.25 1 464 125 126 MET CE C 16.560 0.25 1 465 125 126 MET N N 112.043 0.15 1 466 126 127 ASN H H 7.311 0.03 1 467 126 127 ASN CA C 52.679 0.25 1 468 126 127 ASN N N 115.365 0.15 1 469 127 128 HIS H H 7.819 0.03 1 470 127 128 HIS CA C 55.054 0.25 1 471 127 128 HIS N N 124.876 0.15 1 472 129 130 GLY H H 8.643 0.03 1 473 129 130 GLY CA C 44.125 0.25 1 474 129 130 GLY N N 110.513 0.15 1 475 130 131 HIS H H 8.625 0.03 1 476 130 131 HIS CA C 55.230 0.25 1 477 130 131 HIS N N 120.006 0.15 1 478 131 132 LEU H H 8.310 0.03 1 479 131 132 LEU CA C 55.142 0.25 1 480 131 132 LEU N N 131.872 0.15 1 481 132 133 LYS H H 7.740 0.03 1 482 132 133 LYS CA C 55.379 0.25 1 483 132 133 LYS N N 120.463 0.15 1 484 133 134 LEU H H 9.230 0.03 1 485 133 134 LEU HD1 H 0.152 0.03 2 486 133 134 LEU HD2 H 0.649 0.03 2 487 133 134 LEU CA C 52.822 0.25 1 488 133 134 LEU CD1 C 24.872 0.25 1 489 133 134 LEU CD2 C 24.429 0.25 1 490 133 134 LEU N N 120.762 0.15 1 491 134 135 PHE H H 9.765 0.03 1 492 134 135 PHE CA C 58.084 0.25 1 493 134 135 PHE N N 127.548 0.15 1 494 135 136 VAL H H 8.967 0.03 1 495 135 136 VAL HG1 H 0.527 0.03 2 496 135 136 VAL HG2 H 0.604 0.03 2 497 135 136 VAL CA C 60.860 0.25 1 498 135 136 VAL CG1 C 20.687 0.25 1 499 135 136 VAL CG2 C 20.670 0.25 1 500 135 136 VAL N N 126.915 0.15 1 501 136 137 THR H H 9.370 0.03 1 502 136 137 THR HG2 H 0.790 0.03 1 503 136 137 THR CA C 61.130 0.25 1 504 136 137 THR CG2 C 23.322 0.25 1 505 136 137 THR N N 127.038 0.15 1 506 137 138 ARG H H 9.291 0.03 1 507 137 138 ARG CA C 53.164 0.25 1 508 137 138 ARG N N 128.075 0.15 1 509 138 139 ILE H H 8.906 0.03 1 510 138 139 ILE HG2 H 0.530 0.03 1 511 138 139 ILE HD1 H -0.884 0.03 1 512 138 139 ILE CA C 60.860 0.25 1 513 138 139 ILE CG2 C 17.067 0.25 1 514 138 139 ILE CD1 C 10.230 0.25 1 515 138 139 ILE N N 126.036 0.15 1 516 139 140 MET H H 8.906 0.03 1 517 139 140 MET HE H 2.005 0.03 1 518 139 140 MET CA C 56.765 0.25 1 519 139 140 MET CE C 16.680 0.25 1 520 139 140 MET N N 132.910 0.15 1 521 140 141 GLN H H 8.406 0.03 1 522 140 141 GLN CA C 55.644 0.25 1 523 140 141 GLN N N 118.916 0.15 1 524 141 142 ASP H H 8.748 0.03 1 525 141 142 ASP CA C 54.806 0.25 1 526 141 142 ASP N N 125.421 0.15 1 527 142 143 PHE H H 8.091 0.03 1 528 142 143 PHE CA C 58.221 0.25 1 529 142 143 PHE N N 117.510 0.15 1 530 143 144 GLU H H 9.256 0.03 1 531 143 144 GLU CA C 58.159 0.25 1 532 143 144 GLU N N 127.601 0.15 1 533 144 145 SER H H 8.871 0.03 1 534 144 145 SER CA C 58.977 0.25 1 535 144 145 SER N N 120.868 0.15 1 536 145 146 ASP H H 9.037 0.03 1 537 145 146 ASP CA C 52.951 0.25 1 538 145 146 ASP N N 118.020 0.15 1 539 146 147 THR H H 7.127 0.03 1 540 146 147 THR HG2 H 1.393 0.03 1 541 146 147 THR CA C 62.532 0.25 1 542 146 147 THR CG2 C 21.529 0.25 1 543 146 147 THR N N 117.686 0.15 1 544 147 148 PHE H H 9.563 0.03 1 545 147 148 PHE CA C 58.245 0.25 1 546 147 148 PHE N N 127.653 0.15 1 547 148 149 PHE H H 9.291 0.03 1 548 148 149 PHE CA C 55.117 0.25 1 549 148 149 PHE N N 125.983 0.15 1 550 150 151 GLU H H 7.565 0.03 1 551 150 151 GLU CA C 56.902 0.25 1 552 150 151 GLU N N 115.348 0.15 1 553 151 152 ILE H H 8.091 0.03 1 554 151 152 ILE HG2 H 0.087 0.03 1 555 151 152 ILE HD1 H 0.224 0.03 1 556 151 152 ILE CA C 61.564 0.25 1 557 151 152 ILE CG2 C 17.161 0.25 1 558 151 152 ILE CD1 C 12.890 0.25 1 559 151 152 ILE N N 124.436 0.15 1 560 152 153 ASP H H 8.625 0.03 1 561 152 153 ASP CA C 53.682 0.25 1 562 152 153 ASP N N 127.425 0.15 1 563 153 154 LEU H H 8.687 0.03 1 564 153 154 LEU HD1 H 1.099 0.03 2 565 153 154 LEU HD2 H 0.957 0.03 2 566 153 154 LEU CA C 56.104 0.25 1 567 153 154 LEU CD1 C 25.613 0.25 1 568 153 154 LEU CD2 C 22.215 0.25 1 569 153 154 LEU N N 129.394 0.15 1 570 154 155 GLU H H 8.643 0.03 1 571 154 155 GLU CA C 57.852 0.25 1 572 154 155 GLU N N 117.563 0.15 1 573 155 156 LYS H H 7.425 0.03 1 574 155 156 LYS CA C 56.998 0.25 1 575 155 156 LYS N N 117.844 0.15 1 576 156 157 TYR H H 8.450 0.03 1 577 156 157 TYR CA C 58.708 0.25 1 578 156 157 TYR N N 117.563 0.15 1 579 157 158 LYS H H 8.555 0.03 1 580 157 158 LYS CA C 54.025 0.25 1 581 157 158 LYS N N 119.584 0.15 1 582 158 159 LEU H H 8.608 0.03 1 583 158 159 LEU HD1 H 0.295 0.03 2 584 158 159 LEU HD2 H 0.778 0.03 2 585 158 159 LEU CA C 54.645 0.25 1 586 158 159 LEU CD1 C 22.228 0.25 1 587 158 159 LEU CD2 C 26.030 0.25 1 588 158 159 LEU N N 126.001 0.15 1 589 159 160 LEU H H 9.151 0.03 1 590 159 160 LEU HD1 H 1.007 0.03 2 591 159 160 LEU HD2 H 1.012 0.03 2 592 159 160 LEU CA C 52.298 0.25 1 593 159 160 LEU CD1 C 25.834 0.25 1 594 159 160 LEU CD2 C 22.463 0.25 1 595 159 160 LEU N N 131.099 0.15 1 596 161 162 GLU H H 7.582 0.03 1 597 161 162 GLU CA C 54.790 0.25 1 598 161 162 GLU N N 112.465 0.15 1 599 162 163 TYR H H 8.801 0.03 1 600 162 163 TYR CA C 57.104 0.25 1 601 162 163 TYR N N 124.225 0.15 1 602 164 165 GLY H H 8.616 0.03 1 603 164 165 GLY CA C 45.466 0.25 1 604 164 165 GLY N N 112.412 0.15 1 605 165 166 VAL H H 7.968 0.03 1 606 165 166 VAL HG1 H 1.049 0.03 2 607 165 166 VAL HG2 H 1.324 0.03 2 608 165 166 VAL CA C 61.740 0.25 1 609 165 166 VAL CG1 C 21.732 0.25 1 610 165 166 VAL CG2 C 22.449 0.25 1 611 165 166 VAL N N 122.274 0.15 1 612 166 167 LEU H H 8.862 0.03 1 613 166 167 LEU HD1 H 1.071 0.03 2 614 166 167 LEU HD2 H 0.991 0.03 2 615 166 167 LEU CA C 55.880 0.25 1 616 166 167 LEU CD1 C 25.536 0.25 1 617 166 167 LEU CD2 C 22.734 0.25 1 618 166 167 LEU N N 130.079 0.15 1 619 167 168 SER H H 8.722 0.03 1 620 167 168 SER CA C 59.370 0.25 1 621 167 168 SER N N 116.543 0.15 1 622 168 169 ASP H H 7.977 0.03 1 623 168 169 ASP CA C 53.486 0.25 1 624 168 169 ASP N N 119.918 0.15 1 625 169 170 VAL H H 8.695 0.03 1 626 169 170 VAL HG1 H 0.887 0.03 2 627 169 170 VAL HG2 H 1.007 0.03 2 628 169 170 VAL CA C 64.995 0.25 1 629 169 170 VAL CG1 C 21.590 0.25 1 630 169 170 VAL CG2 C 22.754 0.25 1 631 169 170 VAL N N 124.577 0.15 1 632 170 171 GLN H H 8.950 0.03 1 633 170 171 GLN CA C 52.376 0.25 1 634 170 171 GLN N N 127.882 0.15 1 635 171 172 GLU H H 7.933 0.03 1 636 171 172 GLU CA C 55.581 0.25 1 637 171 172 GLU N N 117.580 0.15 1 638 172 173 GLU H H 8.748 0.03 1 639 172 173 GLU CA C 56.638 0.25 1 640 172 173 GLU N N 125.421 0.15 1 641 173 174 LYS H H 9.247 0.03 1 642 173 174 LYS CA C 56.990 0.25 1 643 173 174 LYS N N 119.760 0.15 1 644 174 175 GLY H H 8.722 0.03 1 645 174 175 GLY CA C 45.554 0.25 1 646 174 175 GLY N N 103.886 0.15 1 647 175 176 ILE H H 8.345 0.03 1 648 175 176 ILE HG2 H 0.825 0.03 1 649 175 176 ILE HD1 H 1.044 0.03 1 650 175 176 ILE CA C 61.036 0.25 1 651 175 176 ILE CG2 C 18.430 0.25 1 652 175 176 ILE CD1 C 14.261 0.25 1 653 175 176 ILE N N 125.087 0.15 1 654 176 177 LYS H H 8.283 0.03 1 655 176 177 LYS CA C 54.818 0.25 1 656 176 177 LYS N N 126.265 0.15 1 657 177 178 TYR H H 8.485 0.03 1 658 177 178 TYR CA C 55.753 0.25 1 659 177 178 TYR N N 115.910 0.15 1 660 178 179 LYS H H 8.213 0.03 1 661 178 179 LYS CA C 53.971 0.25 1 662 178 179 LYS N N 116.789 0.15 1 663 179 180 PHE H H 9.221 0.03 1 664 179 180 PHE CA C 57.367 0.25 1 665 179 180 PHE N N 123.751 0.15 1 666 180 181 GLU H H 9.353 0.03 1 667 180 181 GLU CA C 54.717 0.25 1 668 180 181 GLU N N 122.801 0.15 1 669 181 182 VAL H H 8.546 0.03 1 670 181 182 VAL HG1 H -0.246 0.03 2 671 181 182 VAL HG2 H 0.566 0.03 2 672 181 182 VAL CA C 61.476 0.25 1 673 181 182 VAL CG1 C 20.029 0.25 1 674 181 182 VAL CG2 C 21.246 0.25 1 675 181 182 VAL N N 123.030 0.15 1 676 182 183 TYR H H 9.265 0.03 1 677 182 183 TYR CA C 55.521 0.25 1 678 182 183 TYR N N 123.259 0.15 1 679 183 184 GLU H H 9.283 0.03 1 680 183 184 GLU CA C 55.364 0.25 1 681 183 184 GLU N N 119.901 0.15 1 682 184 185 LYS H H 8.950 0.03 1 683 184 185 LYS CA C 55.142 0.25 1 684 184 185 LYS N N 125.843 0.15 1 685 185 186 ASN H H 8.792 0.03 1 686 185 186 ASN CA C 54.935 0.25 1 687 185 186 ASN N N 121.553 0.15 1 688 186 187 ASP H H 7.661 0.03 1 689 186 187 ASP CA C 55.469 0.25 1 690 186 187 ASP N N 126.124 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 _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 _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 0.68 . . 0.57 2 3JCGN 2 VAL CG2 2 VAL N 1.04 . . 0.66 3 3JCGN 8 ILE CG2 8 ILE N 1.59 . . 0.72 4 3JCGN 9 VAL CG1 9 VAL N 0.00 . . 0.00 5 3JCGN 9 VAL CG2 9 VAL N 2.17 . . 0.48 6 3JCGN 11 VAL CG1 11 VAL N 1.22 . . 0.43 7 3JCGN 11 VAL CG2 11 VAL N 1.24 . . 0.20 8 3JCGN 17 ILE CG2 17 ILE N 0.82 . . 1.42 9 3JCGN 32 PHE CG 32 PHE N 0.00 . . 0.00 10 3JCGN 34 TYR CG 34 TYR N 2.71 . . 0.06 11 3JCGN 35 PHE CG 35 PHE N 2.48 . . 0.10 12 3JCGN 39 THR CG2 39 THR N 0.52 . . 0.68 13 3JCGN 40 THR CG2 40 THR N 1.12 . . 0.27 14 3JCGN 41 THR CG2 41 THR N 1.65 . . 0.16 15 3JCGN 44 VAL CG1 44 VAL N 1.45 . . 0.06 16 3JCGN 44 VAL CG2 44 VAL N 0.89 . . 0.22 17 3JCGN 51 VAL CG1 51 VAL N 1.03 . . 0.16 18 3JCGN 51 VAL CG2 51 VAL N 1.01 . . 0.16 19 3JCGN 52 ILE CG2 52 ILE N 1.65 . . 0.36 20 3JCGN 57 THR CG2 57 THR N 1.59 . . 0.63 21 3JCGN 58 TRP CG 58 TRP N 2.95 . . 0.13 22 3JCGN 59 PHE CG 59 PHE N 0.17 . . 0.29 23 3JCGN 61 ILE CG2 61 ILE N 1.61 . . 0.83 24 3JCGN 72 ILE CG2 72 ILE N 1.94 . . 0.26 25 3JCGN 75 VAL CG1 75 VAL N 1.82 . . 0.17 26 3JCGN 75 VAL CG2 75 VAL N 0.40 . . 0.38 27 3JCGN 88 HIS CG 88 HIS N 0.35 . . 0.31 28 3JCGN 89 PHE CG 89 PHE N 0.43 . . 0.10 29 3JCGN 101 THR CG2 101 THR N 0.95 . . 0.22 30 3JCGN 110 VAL CG1 110 VAL N 1.40 . . 0.30 31 3JCGN 110 VAL CG2 110 VAL N 0.41 . . 0.37 32 3JCGN 113 VAL CG1 113 VAL N 1.63 . . 0.16 33 3JCGN 113 VAL CG2 113 VAL N 0.88 . . 1.53 34 3JCGN 114 TRP CG 114 TRP N 0.37 . . 0.45 35 3JCGN 115 ILE CG2 115 ILE N 2.02 . . 0.42 36 3JCGN 116 VAL CG1 116 VAL N 1.24 . . 0.47 37 3JCGN 116 VAL CG2 116 VAL N 0.48 . . 0.83 38 3JCGN 121 VAL CG1 121 VAL N 1.84 . . 0.28 39 3JCGN 122 TYR CG 122 TYR N 0.19 . . 0.32 40 3JCGN 128 HIS CG 128 HIS N 2.81 . . 0.03 41 3JCGN 131 HIS CG 131 HIS N 2.69 . . 0.09 42 3JCGN 135 PHE CG 135 PHE N 0.31 . . 0.27 43 3JCGN 136 VAL CG1 136 VAL N 1.82 . . 0.29 44 3JCGN 136 VAL CG2 136 VAL N 0.24 . . 0.41 45 3JCGN 137 THR CG2 137 THR N 1.58 . . 0.39 46 3JCGN 139 ILE CG2 139 ILE N 2.10 . . 0.12 47 3JCGN 143 PHE CG 143 PHE N 0.24 . . 0.35 48 3JCGN 147 THR CG2 147 THR N 1.19 . . 0.28 49 3JCGN 148 PHE CG 148 PHE N 0.36 . . 0.61 50 3JCGN 149 PHE CG 149 PHE N 2.51 . . 0.02 51 3JCGN 152 ILE CG2 152 ILE N 1.86 . . 0.33 52 3JCGN 157 TYR CG 157 TYR N 0.24 . . 0.42 53 3JCGN 163 TYR CG 163 TYR N 2.08 . . 0.05 54 3JCGN 166 VAL CG1 166 VAL N 1.58 . . 0.29 55 3JCGN 166 VAL CG2 166 VAL N 1.11 . . 0.53 56 3JCGN 170 VAL CG1 170 VAL N 1.62 . . 0.14 57 3JCGN 176 ILE CG2 176 ILE N 1.79 . . 0.24 58 3JCGN 178 TYR CG 178 TYR N 0.43 . . 0.19 59 3JCGN 180 PHE CG 180 PHE N 0.60 . . 0.34 60 3JCGN 182 VAL CG1 182 VAL N 1.68 . . 0.28 61 3JCGN 182 VAL CG2 182 VAL N 0.83 . . 0.54 62 3JCGN 183 TYR CG 183 TYR N 0.68 . . 0.17 stop_ save_