data_19564 ####################### # 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 THF ; _BMRB_accession_number 19564 _BMRB_flat_file_name bmr19564.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" 267 "13C chemical shifts" 275 "15N chemical shifts" 170 "coupling constants" 121 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' 19565 'DHFR bound to NADP+ and 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 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 . save_ ############# # Ligands # ############# 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_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' 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 2.070 0.03 1 2 0 1 MET CA C 55.230 0.25 1 3 0 1 MET CE C 16.840 0.25 1 4 1 2 VAL H H 8.569 0.03 1 5 1 2 VAL HG1 H 0.988 0.03 2 6 1 2 VAL HG2 H 0.939 0.03 2 7 1 2 VAL CA C 62.268 0.25 1 8 1 2 VAL CG1 C 21.556 0.25 1 9 1 2 VAL CG2 C 20.467 0.25 1 10 1 2 VAL N N 122.334 0.15 1 11 2 3 GLY H H 8.762 0.03 1 12 2 3 GLY CA C 45.554 0.25 1 13 2 3 GLY N N 112.630 0.15 1 14 3 4 SER H H 7.675 0.03 1 15 3 4 SER CA C 57.781 0.25 1 16 3 4 SER N N 112.771 0.15 1 17 4 5 LEU H H 8.376 0.03 1 18 4 5 LEU HD1 H 0.766 0.03 2 19 4 5 LEU HD2 H 0.731 0.03 2 20 4 5 LEU CA C 54.450 0.25 1 21 4 5 LEU CD1 C 24.795 0.25 1 22 4 5 LEU CD2 C 24.917 0.25 1 23 4 5 LEU N N 123.600 0.15 1 24 5 6 ASN H H 7.833 0.03 1 25 5 6 ASN CA C 51.624 0.25 1 26 5 6 ASN N N 120.646 0.15 1 27 6 7 CYS H H 9.463 0.03 1 28 6 7 CYS CA C 57.518 0.25 1 29 6 7 CYS N N 119.240 0.15 1 30 7 8 ILE H H 9.183 0.03 1 31 7 8 ILE HG2 H 1.222 0.03 1 32 7 8 ILE HD1 H 0.510 0.03 1 33 7 8 ILE CA C 59.717 0.25 1 34 7 8 ILE CG2 C 17.342 0.25 1 35 7 8 ILE CD1 C 13.815 0.25 1 36 7 8 ILE N N 122.756 0.15 1 37 8 9 VAL H H 9.095 0.03 1 38 8 9 VAL HG1 H -0.062 0.03 2 39 8 9 VAL HG2 H 0.536 0.03 2 40 8 9 VAL CG1 C 17.922 0.25 1 41 8 9 VAL CG2 C 21.114 0.25 1 42 8 9 VAL N N 127.256 0.15 1 43 9 10 ALA H H 7.500 0.03 1 44 9 10 ALA HB H 1.194 0.03 1 45 9 10 ALA CA C 51.096 0.25 1 46 9 10 ALA CB C 21.600 0.25 1 47 9 10 ALA N N 128.381 0.15 1 48 10 11 VAL H H 8.771 0.03 1 49 10 11 VAL HG1 H 0.642 0.03 2 50 10 11 VAL HG2 H 0.833 0.03 2 51 10 11 VAL CA C 57.781 0.25 1 52 10 11 VAL CG1 C 22.030 0.25 1 53 10 11 VAL CG2 C 20.789 0.25 1 54 10 11 VAL N N 114.318 0.15 1 55 11 12 SER H H 9.007 0.03 1 56 11 12 SER CA C 58.573 0.25 1 57 11 12 SER N N 116.005 0.15 1 58 12 13 GLN H H 8.201 0.03 1 59 12 13 GLN CA C 59.717 0.25 1 60 12 13 GLN N N 123.178 0.15 1 61 13 14 ASN H H 9.156 0.03 1 62 13 14 ASN CA C 52.886 0.25 1 63 13 14 ASN N N 112.349 0.15 1 64 14 15 MET H H 8.227 0.03 1 65 14 15 MET HE H 2.209 0.03 1 66 14 15 MET CA C 55.758 0.25 1 67 14 15 MET CE C 18.555 0.25 1 68 14 15 MET N N 110.943 0.15 1 69 15 16 GLY H H 8.289 0.03 1 70 15 16 GLY CA C 45.842 0.25 1 71 15 16 GLY N N 108.130 0.15 1 72 16 17 ILE H H 8.438 0.03 1 73 16 17 ILE HG2 H 1.321 0.03 1 74 16 17 ILE HD1 H 1.187 0.03 1 75 16 17 ILE CA C 60.903 0.25 1 76 16 17 ILE CG2 C 19.939 0.25 1 77 16 17 ILE CD1 C 13.466 0.25 1 78 16 17 ILE N N 109.958 0.15 1 79 17 18 GLY H H 7.167 0.03 1 80 17 18 GLY CA C 45.378 0.25 1 81 17 18 GLY N N 107.286 0.15 1 82 18 19 LYS H H 9.007 0.03 1 83 18 19 LYS CA C 55.934 0.25 1 84 18 19 LYS N N 123.037 0.15 1 85 19 20 ASN H H 10.725 0.03 1 86 19 20 ASN CA C 54.527 0.25 1 87 19 20 ASN N N 130.069 0.15 1 88 20 21 GLY H H 9.384 0.03 1 89 20 21 GLY CA C 45.438 0.25 1 90 20 21 GLY N N 105.598 0.15 1 91 21 22 ASP H H 7.684 0.03 1 92 21 22 ASP CA C 51.711 0.25 1 93 21 22 ASP N N 121.068 0.15 1 94 22 23 LEU H H 8.998 0.03 1 95 22 23 LEU HD2 H 0.881 0.03 2 96 22 23 LEU CA C 53.295 0.25 1 97 22 23 LEU CD2 C 23.117 0.25 1 98 22 23 LEU N N 122.193 0.15 1 99 27 28 LEU H H 8.578 0.03 1 100 27 28 LEU HD1 H 0.086 0.03 2 101 27 28 LEU HD2 H 0.632 0.03 2 102 27 28 LEU CA C 52.591 0.25 1 103 27 28 LEU CD1 C 25.572 0.25 1 104 27 28 LEU CD2 C 23.375 0.25 1 105 27 28 LEU N N 128.241 0.15 1 106 28 29 ARG H H 8.727 0.03 1 107 28 29 ARG CA C 60.114 0.25 1 108 28 29 ARG N N 124.725 0.15 1 109 29 30 ASN H H 11.233 0.03 1 110 29 30 ASN CA C 55.765 0.25 1 111 29 30 ASN N N 121.068 0.15 1 112 30 31 GLU H H 7.561 0.03 1 113 30 31 GLU CA C 61.828 0.25 1 114 30 31 GLU N N 130.491 0.15 1 115 31 32 PHE H H 8.183 0.03 1 116 31 32 PHE CA C 58.925 0.25 1 117 31 32 PHE N N 117.552 0.15 1 118 32 33 ARG H H 8.131 0.03 1 119 32 33 ARG CA C 59.277 0.25 1 120 32 33 ARG N N 118.678 0.15 1 121 33 34 TYR H H 7.780 0.03 1 122 33 34 TYR CA C 61.828 0.25 1 123 33 34 TYR N N 124.162 0.15 1 124 34 35 PHE H H 8.219 0.03 1 125 34 35 PHE CA C 61.916 0.25 1 126 34 35 PHE N N 121.490 0.15 1 127 35 36 GLN H H 8.946 0.03 1 128 35 36 GLN N N 122.615 0.15 1 129 36 37 ARG H H 8.648 0.03 1 130 36 37 ARG CA C 60.157 0.25 1 131 36 37 ARG N N 123.319 0.15 1 132 37 38 MET H H 8.464 0.03 1 133 37 38 MET HE H 1.850 0.03 1 134 37 38 MET CA C 56.022 0.25 1 135 37 38 MET CE C 17.443 0.25 1 136 37 38 MET N N 118.115 0.15 1 137 38 39 THR H H 6.948 0.03 1 138 38 39 THR HG2 H -0.250 0.03 1 139 38 39 THR CA C 63.149 0.25 1 140 38 39 THR CG2 C 20.345 0.25 1 141 38 39 THR N N 102.645 0.15 1 142 39 40 THR H H 7.517 0.03 1 143 39 40 THR HG2 H 1.197 0.03 1 144 39 40 THR CA C 65.127 0.25 1 145 39 40 THR CG2 C 21.801 0.25 1 146 39 40 THR N N 115.302 0.15 1 147 40 41 THR H H 7.211 0.03 1 148 40 41 THR HG2 H 1.186 0.03 1 149 40 41 THR CA C 65.988 0.25 1 150 40 41 THR CG2 C 20.737 0.25 1 151 40 41 THR N N 117.412 0.15 1 152 41 42 SER H H 8.736 0.03 1 153 41 42 SER CA C 56.711 0.25 1 154 41 42 SER N N 126.694 0.15 1 155 42 43 SER H H 9.717 0.03 1 156 42 43 SER CA C 59.456 0.25 1 157 42 43 SER N N 121.350 0.15 1 158 43 44 VAL H H 7.701 0.03 1 159 43 44 VAL HG1 H 0.917 0.03 2 160 43 44 VAL HG2 H 0.888 0.03 2 161 43 44 VAL CA C 61.124 0.25 1 162 43 44 VAL CG1 C 21.147 0.25 1 163 43 44 VAL CG2 C 20.502 0.25 1 164 43 44 VAL N N 121.631 0.15 1 165 44 45 GLU H H 8.744 0.03 1 166 44 45 GLU CA C 57.957 0.25 1 167 44 45 GLU N N 128.663 0.15 1 168 45 46 GLY H H 8.911 0.03 1 169 45 46 GLY CA C 45.272 0.25 1 170 45 46 GLY N N 112.771 0.15 1 171 46 47 LYS H H 7.579 0.03 1 172 46 47 LYS CA C 55.582 0.25 1 173 46 47 LYS N N 118.115 0.15 1 174 47 48 GLN H H 8.464 0.03 1 175 47 48 GLN CA C 54.154 0.25 1 176 47 48 GLN N N 117.974 0.15 1 177 48 49 ASN H H 9.998 0.03 1 178 48 49 ASN CA C 51.622 0.25 1 179 48 49 ASN N N 120.506 0.15 1 180 49 50 LEU H H 9.025 0.03 1 181 49 50 LEU HD1 H 0.833 0.03 2 182 49 50 LEU HD2 H 0.749 0.03 2 183 49 50 LEU CA C 53.440 0.25 1 184 49 50 LEU CD1 C 25.168 0.25 1 185 49 50 LEU CD2 C 26.984 0.25 1 186 49 50 LEU N N 123.740 0.15 1 187 50 51 VAL H H 9.621 0.03 1 188 50 51 VAL HG1 H 0.933 0.03 2 189 50 51 VAL HG2 H 0.955 0.03 2 190 50 51 VAL CA C 59.699 0.25 1 191 50 51 VAL CG1 C 22.998 0.25 1 192 50 51 VAL CG2 C 21.535 0.25 1 193 50 51 VAL N N 123.459 0.15 1 194 51 52 ILE H H 9.139 0.03 1 195 51 52 ILE HG2 H 0.734 0.03 1 196 51 52 ILE HD1 H 0.611 0.03 1 197 51 52 ILE CA C 60.734 0.25 1 198 51 52 ILE CG2 C 17.079 0.25 1 199 51 52 ILE CD1 C 14.193 0.25 1 200 51 52 ILE N N 125.147 0.15 1 201 52 53 MET H H 8.832 0.03 1 202 52 53 MET HE H 2.027 0.03 1 203 52 53 MET CA C 52.425 0.25 1 204 52 53 MET CE C 17.697 0.25 1 205 52 53 MET N N 124.444 0.15 1 206 53 54 GLY H H 9.270 0.03 1 207 53 54 GLY CA C 44.498 0.25 1 208 53 54 GLY N N 107.427 0.15 1 209 54 55 LYS H H 8.385 0.03 1 210 54 55 LYS CA C 60.637 0.25 1 211 54 55 LYS N N 120.225 0.15 1 212 55 56 LYS H H 9.139 0.03 1 213 55 56 LYS CA C 60.421 0.25 1 214 55 56 LYS N N 117.974 0.15 1 215 56 57 THR H H 8.026 0.03 1 216 56 57 THR HG2 H 1.309 0.03 1 217 56 57 THR CA C 67.645 0.25 1 218 56 57 THR CG2 C 20.916 0.25 1 219 56 57 THR N N 118.678 0.15 1 220 57 58 TRP H H 8.113 0.03 1 221 57 58 TRP CA C 61.124 0.25 1 222 57 58 TRP N N 124.022 0.15 1 223 58 59 PHE H H 7.658 0.03 1 224 58 59 PHE CA C 61.418 0.25 1 225 58 59 PHE N N 110.661 0.15 1 226 59 60 SER H H 7.912 0.03 1 227 59 60 SER CA C 59.627 0.25 1 228 59 60 SER N N 116.849 0.15 1 229 60 61 ILE H H 7.342 0.03 1 230 60 61 ILE HG2 H 0.493 0.03 1 231 60 61 ILE HD1 H 0.312 0.03 1 232 60 61 ILE CA C 59.717 0.25 1 233 60 61 ILE CG2 C 16.640 0.25 1 234 60 61 ILE CD1 C 13.129 0.25 1 235 60 61 ILE N N 129.647 0.15 1 236 61 62 PRO CA C 63.499 0.25 1 237 62 63 GLU H H 8.674 0.03 1 238 62 63 GLU CA C 60.912 0.25 1 239 62 63 GLU N N 124.865 0.15 1 240 63 64 LYS H H 8.350 0.03 1 241 63 64 LYS CA C 57.896 0.25 1 242 63 64 LYS N N 115.162 0.15 1 243 64 65 ASN H H 8.183 0.03 1 244 64 65 ASN CA C 51.482 0.25 1 245 64 65 ASN N N 117.552 0.15 1 246 65 66 ARG H H 7.132 0.03 1 247 65 66 ARG CA C 53.165 0.25 1 248 65 66 ARG N N 116.990 0.15 1 249 66 67 PRO CA C 62.404 0.25 1 250 67 68 LEU H H 9.296 0.03 1 251 67 68 LEU HD2 H 0.668 0.03 2 252 67 68 LEU CA C 55.494 0.25 1 253 67 68 LEU CD2 C 21.329 0.25 1 254 67 68 LEU N N 120.365 0.15 1 255 68 69 LYS H H 8.814 0.03 1 256 68 69 LYS CA C 57.869 0.25 1 257 68 69 LYS N N 127.538 0.15 1 258 69 70 GLY H H 7.517 0.03 1 259 69 70 GLY CA C 46.081 0.25 1 260 69 70 GLY N N 118.256 0.15 1 261 70 71 ARG H H 7.526 0.03 1 262 70 71 ARG CA C 54.320 0.25 1 263 70 71 ARG N N 118.256 0.15 1 264 71 72 ILE H H 9.121 0.03 1 265 71 72 ILE HG2 H 1.035 0.03 1 266 71 72 ILE HD1 H 0.714 0.03 1 267 71 72 ILE CA C 61.464 0.25 1 268 71 72 ILE CG2 C 18.877 0.25 1 269 71 72 ILE CD1 C 13.883 0.25 1 270 71 72 ILE N N 124.444 0.15 1 271 72 73 ASN H H 12.848 0.03 1 272 72 73 ASN CA C 53.612 0.25 1 273 72 73 ASN N N 131.315 0.15 1 274 73 74 LEU H H 9.402 0.03 1 275 73 74 LEU HD1 H 0.731 0.03 2 276 73 74 LEU HD2 H 0.700 0.03 2 277 73 74 LEU CA C 54.673 0.25 1 278 73 74 LEU CD1 C 23.798 0.25 1 279 73 74 LEU CD2 C 25.387 0.25 1 280 73 74 LEU N N 129.647 0.15 1 281 74 75 VAL H H 8.289 0.03 1 282 74 75 VAL HG1 H 0.516 0.03 2 283 74 75 VAL HG2 H 0.152 0.03 2 284 74 75 VAL CA C 60.266 0.25 1 285 74 75 VAL CG1 C 20.273 0.25 1 286 74 75 VAL CG2 C 21.765 0.25 1 287 74 75 VAL N N 126.412 0.15 1 288 75 76 LEU H H 8.955 0.03 1 289 75 76 LEU HD1 H 0.864 0.03 2 290 75 76 LEU HD2 H 0.447 0.03 2 291 75 76 LEU CA C 52.074 0.25 1 292 75 76 LEU CD1 C 25.452 0.25 1 293 75 76 LEU CD2 C 24.876 0.25 1 294 75 76 LEU N N 127.959 0.15 1 295 76 77 SER H H 8.420 0.03 1 296 76 77 SER CA C 58.309 0.25 1 297 76 77 SER N N 115.443 0.15 1 298 77 78 ARG H H 9.849 0.03 1 299 77 78 ARG CA C 57.605 0.25 1 300 77 78 ARG N N 127.819 0.15 1 301 78 79 GLU H H 8.385 0.03 1 302 78 79 GLU CA C 57.349 0.25 1 303 78 79 GLU N N 118.256 0.15 1 304 79 80 LEU H H 7.351 0.03 1 305 79 80 LEU HD1 H 0.885 0.03 2 306 79 80 LEU HD2 H 1.027 0.03 2 307 79 80 LEU CA C 54.966 0.25 1 308 79 80 LEU CD1 C 25.517 0.25 1 309 79 80 LEU CD2 C 22.380 0.25 1 310 79 80 LEU N N 118.256 0.15 1 311 80 81 LYS H H 8.753 0.03 1 312 80 81 LYS CA C 56.286 0.25 1 313 80 81 LYS N N 118.256 0.15 1 314 81 82 GLU H H 7.491 0.03 1 315 81 82 GLU CA C 53.031 0.25 1 316 81 82 GLU N N 116.709 0.15 1 317 83 84 PRO CA C 62.092 0.25 1 318 84 85 GLN H H 8.490 0.03 1 319 84 85 GLN CA C 58.503 0.25 1 320 84 85 GLN N N 121.631 0.15 1 321 85 86 GLY CA C 44.931 0.25 1 322 86 87 ALA H H 7.921 0.03 1 323 86 87 ALA HB H 0.236 0.03 1 324 86 87 ALA CA C 51.799 0.25 1 325 86 87 ALA CB C 17.222 0.25 1 326 86 87 ALA N N 122.897 0.15 1 327 87 88 HIS H H 7.675 0.03 1 328 87 88 HIS CA C 60.948 0.25 1 329 87 88 HIS N N 117.974 0.15 1 330 88 89 PHE H H 7.675 0.03 1 331 88 89 PHE CA C 57.204 0.25 1 332 88 89 PHE N N 111.646 0.15 1 333 89 90 LEU H H 8.832 0.03 1 334 89 90 LEU HD1 H 0.812 0.03 2 335 89 90 LEU HD2 H 0.421 0.03 2 336 89 90 LEU CA C 53.094 0.25 1 337 89 90 LEU CD1 C 24.705 0.25 1 338 89 90 LEU CD2 C 25.708 0.25 1 339 89 90 LEU N N 123.740 0.15 1 340 90 91 SER H H 8.753 0.03 1 341 90 91 SER CA C 57.869 0.25 1 342 90 91 SER N N 119.521 0.15 1 343 91 92 ARG H H 9.016 0.03 1 344 91 92 ARG CA C 56.990 0.25 1 345 91 92 ARG N N 120.365 0.15 1 346 92 93 SER H H 7.430 0.03 1 347 92 93 SER CA C 56.462 0.25 1 348 92 93 SER N N 108.552 0.15 1 349 93 94 LEU H H 9.726 0.03 1 350 93 94 LEU CA C 58.273 0.25 1 351 93 94 LEU N N 125.006 0.15 1 352 94 95 ASP H H 8.709 0.03 1 353 94 95 ASP CA C 58.088 0.25 1 354 94 95 ASP N N 117.552 0.15 1 355 95 96 ASP H H 7.868 0.03 1 356 95 96 ASP CA C 57.543 0.25 1 357 95 96 ASP N N 119.240 0.15 1 358 96 97 ALA H H 8.192 0.03 1 359 96 97 ALA HB H 1.427 0.03 1 360 96 97 ALA CA C 54.892 0.25 1 361 96 97 ALA CB C 19.444 0.25 1 362 96 97 ALA N N 125.287 0.15 1 363 97 98 LEU H H 8.280 0.03 1 364 97 98 LEU HD1 H 0.654 0.03 2 365 97 98 LEU HD2 H 0.700 0.03 2 366 97 98 LEU CA C 57.254 0.25 1 367 97 98 LEU CD1 C 25.139 0.25 1 368 97 98 LEU CD2 C 21.791 0.25 1 369 97 98 LEU N N 114.458 0.15 1 370 98 99 LYS H H 7.982 0.03 1 371 98 99 LYS CA C 59.453 0.25 1 372 98 99 LYS N N 122.334 0.15 1 373 99 100 LEU H H 7.780 0.03 1 374 99 100 LEU HD1 H 0.719 0.03 2 375 99 100 LEU HD2 H 0.517 0.03 2 376 99 100 LEU CA C 57.955 0.25 1 377 99 100 LEU CD1 C 23.904 0.25 1 378 99 100 LEU CD2 C 24.266 0.25 1 379 99 100 LEU N N 122.053 0.15 1 380 100 101 THR H H 7.237 0.03 1 381 100 101 THR HG2 H 1.160 0.03 1 382 100 101 THR CA C 64.643 0.25 1 383 100 101 THR CG2 C 21.532 0.25 1 384 100 101 THR N N 105.177 0.15 1 385 101 102 GLU H H 7.325 0.03 1 386 101 102 GLU CA C 55.745 0.25 1 387 101 102 GLU N N 116.709 0.15 1 388 102 103 GLN H H 7.693 0.03 1 389 102 103 GLN CA C 54.351 0.25 1 390 102 103 GLN N N 121.209 0.15 1 391 103 104 PRO CA C 66.227 0.25 1 392 104 105 GLU H H 9.270 0.03 1 393 104 105 GLU CA C 59.830 0.25 1 394 104 105 GLU N N 115.865 0.15 1 395 105 106 LEU H H 7.509 0.03 1 396 105 106 LEU HD1 H 0.333 0.03 2 397 105 106 LEU HD2 H 0.673 0.03 2 398 105 106 LEU CA C 55.064 0.25 1 399 105 106 LEU CD1 C 24.723 0.25 1 400 105 106 LEU CD2 C 23.749 0.25 1 401 105 106 LEU N N 116.427 0.15 1 402 106 107 ALA H H 8.464 0.03 1 403 106 107 ALA HB H 1.280 0.03 1 404 106 107 ALA CA C 55.427 0.25 1 405 106 107 ALA CB C 18.477 0.25 1 406 106 107 ALA N N 124.022 0.15 1 407 107 108 ASN H H 8.499 0.03 1 408 107 108 ASN CA C 54.118 0.25 1 409 107 108 ASN N N 112.911 0.15 1 410 108 109 LYS H H 7.964 0.03 1 411 108 109 LYS CA C 57.078 0.25 1 412 108 109 LYS N N 117.552 0.15 1 413 109 110 VAL H H 7.579 0.03 1 414 109 110 VAL HG1 H 0.881 0.03 2 415 109 110 VAL HG2 H 0.961 0.03 2 416 109 110 VAL CA C 61.300 0.25 1 417 109 110 VAL CG1 C 22.330 0.25 1 418 109 110 VAL CG2 C 23.541 0.25 1 419 109 110 VAL N N 118.115 0.15 1 420 110 111 ASP H H 8.622 0.03 1 421 110 111 ASP CA C 54.238 0.25 1 422 110 111 ASP N N 125.991 0.15 1 423 111 112 MET H H 8.035 0.03 1 424 111 112 MET HE H 2.133 0.03 1 425 111 112 MET CA C 55.318 0.25 1 426 111 112 MET CE C 16.728 0.25 1 427 111 112 MET N N 115.724 0.15 1 428 112 113 VAL H H 8.394 0.03 1 429 112 113 VAL HG1 H 0.793 0.03 2 430 112 113 VAL HG2 H 0.937 0.03 2 431 112 113 VAL CA C 61.652 0.25 1 432 112 113 VAL CG1 C 22.380 0.25 1 433 112 113 VAL CG2 C 21.820 0.25 1 434 112 113 VAL N N 120.084 0.15 1 435 113 114 TRP H H 9.629 0.03 1 436 113 114 TRP CA C 55.494 0.25 1 437 113 114 TRP N N 128.100 0.15 1 438 114 115 ILE H H 9.814 0.03 1 439 114 115 ILE HG2 H 0.946 0.03 1 440 114 115 ILE HD1 H 0.825 0.03 1 441 114 115 ILE CA C 60.680 0.25 1 442 114 115 ILE CG2 C 19.766 0.25 1 443 114 115 ILE CD1 C 13.883 0.25 1 444 114 115 ILE N N 124.865 0.15 1 445 115 116 VAL H H 8.911 0.03 1 446 115 116 VAL HG1 H 1.217 0.03 2 447 115 116 VAL HG2 H 1.100 0.03 2 448 115 116 VAL CA C 60.421 0.25 1 449 115 116 VAL CG1 C 22.253 0.25 1 450 115 116 VAL CG2 C 21.497 0.25 1 451 115 116 VAL N N 118.678 0.15 1 452 116 117 GLY H H 6.185 0.03 1 453 116 117 GLY CA C 42.123 0.25 1 454 116 117 GLY N N 103.348 0.15 1 455 117 118 GLY H H 7.614 0.03 1 456 117 118 GLY CA C 46.257 0.25 1 457 117 118 GLY N N 109.396 0.15 1 458 120 121 VAL H H 7.342 0.03 1 459 120 121 VAL HG1 H 0.799 0.03 2 460 120 121 VAL HG2 H 0.975 0.03 2 461 120 121 VAL CA C 65.821 0.25 1 462 120 121 VAL CG1 C 22.093 0.25 1 463 120 121 VAL CG2 C 22.053 0.25 1 464 120 121 VAL N N 125.428 0.15 1 465 121 122 TYR H H 8.613 0.03 1 466 121 122 TYR CA C 60.488 0.25 1 467 121 122 TYR N N 118.396 0.15 1 468 122 123 LYS H H 8.192 0.03 1 469 122 123 LYS CA C 60.307 0.25 1 470 122 123 LYS N N 117.834 0.15 1 471 123 124 GLU H H 7.605 0.03 1 472 123 124 GLU CA C 59.574 0.25 1 473 123 124 GLU N N 118.396 0.15 1 474 124 125 ALA H H 8.508 0.03 1 475 124 125 ALA HB H 1.472 0.03 1 476 124 125 ALA CA C 55.398 0.25 1 477 124 125 ALA CB C 19.107 0.25 1 478 124 125 ALA N N 121.209 0.15 1 479 125 126 MET H H 8.560 0.03 1 480 125 126 MET HE H 1.598 0.03 1 481 125 126 MET CA C 58.344 0.25 1 482 125 126 MET CE C 16.714 0.25 1 483 125 126 MET N N 113.474 0.15 1 484 126 127 ASN H H 7.474 0.03 1 485 126 127 ASN CA C 52.782 0.25 1 486 126 127 ASN N N 115.865 0.15 1 487 127 128 HIS H H 7.763 0.03 1 488 127 128 HIS CA C 55.034 0.25 1 489 127 128 HIS N N 124.725 0.15 1 490 128 129 PRO CA C 63.376 0.25 1 491 129 130 GLY H H 8.499 0.03 1 492 129 130 GLY CA C 44.115 0.25 1 493 129 130 GLY N N 110.239 0.15 1 494 130 131 HIS H H 8.569 0.03 1 495 130 131 HIS CA C 55.846 0.25 1 496 130 131 HIS N N 119.943 0.15 1 497 131 132 LEU H H 8.122 0.03 1 498 131 132 LEU CA C 54.966 0.25 1 499 131 132 LEU N N 129.788 0.15 1 500 132 133 LYS H H 7.877 0.03 1 501 132 133 LYS CA C 55.286 0.25 1 502 132 133 LYS N N 121.209 0.15 1 503 133 134 LEU H H 9.288 0.03 1 504 133 134 LEU HD1 H 0.192 0.03 2 505 133 134 LEU HD2 H 0.675 0.03 2 506 133 134 LEU CA C 52.907 0.25 1 507 133 134 LEU CD1 C 25.089 0.25 1 508 133 134 LEU CD2 C 24.387 0.25 1 509 133 134 LEU N N 120.928 0.15 1 510 134 135 PHE H H 9.708 0.03 1 511 134 135 PHE CA C 58.045 0.25 1 512 134 135 PHE N N 127.256 0.15 1 513 135 136 VAL H H 9.077 0.03 1 514 135 136 VAL HG1 H 0.520 0.03 2 515 135 136 VAL HG2 H 0.584 0.03 2 516 135 136 VAL CA C 60.819 0.25 1 517 135 136 VAL CG1 C 20.775 0.25 1 518 135 136 VAL CG2 C 20.738 0.25 1 519 135 136 VAL N N 127.256 0.15 1 520 136 137 THR H H 9.244 0.03 1 521 136 137 THR HG2 H 0.787 0.03 1 522 136 137 THR CA C 61.197 0.25 1 523 136 137 THR CG2 C 23.270 0.25 1 524 136 137 THR N N 127.256 0.15 1 525 137 138 ARG H H 9.279 0.03 1 526 137 138 ARG CA C 53.383 0.25 1 527 137 138 ARG N N 128.100 0.15 1 528 138 139 ILE H H 8.885 0.03 1 529 138 139 ILE HG2 H 0.544 0.03 1 530 138 139 ILE HD1 H -0.921 0.03 1 531 138 139 ILE CA C 61.049 0.25 1 532 138 139 ILE CG2 C 17.424 0.25 1 533 138 139 ILE CD1 C 10.399 0.25 1 534 138 139 ILE N N 126.272 0.15 1 535 139 140 MET H H 8.946 0.03 1 536 139 140 MET HE H 1.978 0.03 1 537 139 140 MET CA C 56.761 0.25 1 538 139 140 MET CE C 16.622 0.25 1 539 139 140 MET N N 132.600 0.15 1 540 140 141 GLN H H 8.446 0.03 1 541 140 141 GLN CA C 55.663 0.25 1 542 140 141 GLN N N 119.521 0.15 1 543 141 142 ASP H H 8.762 0.03 1 544 141 142 ASP CA C 54.702 0.25 1 545 141 142 ASP N N 125.850 0.15 1 546 142 143 PHE H H 8.113 0.03 1 547 142 143 PHE CA C 58.218 0.25 1 548 142 143 PHE N N 117.693 0.15 1 549 143 144 GLU H H 9.244 0.03 1 550 143 144 GLU CA C 58.190 0.25 1 551 143 144 GLU N N 127.256 0.15 1 552 144 145 SER H H 8.823 0.03 1 553 144 145 SER CA C 58.687 0.25 1 554 144 145 SER N N 120.787 0.15 1 555 145 146 ASP H H 9.209 0.03 1 556 145 146 ASP CA C 53.116 0.25 1 557 145 146 ASP N N 118.396 0.15 1 558 146 147 THR H H 7.211 0.03 1 559 146 147 THR HG2 H 1.326 0.03 1 560 146 147 THR CA C 62.092 0.25 1 561 146 147 THR CG2 C 20.841 0.25 1 562 146 147 THR N N 117.412 0.15 1 563 147 148 PHE H H 9.086 0.03 1 564 147 148 PHE CA C 57.930 0.25 1 565 147 148 PHE N N 125.709 0.15 1 566 148 149 PHE H H 9.332 0.03 1 567 148 149 PHE CA C 55.846 0.25 1 568 148 149 PHE N N 126.412 0.15 1 569 149 150 PRO CA C 62.217 0.25 1 570 150 151 GLU H H 7.623 0.03 1 571 150 151 GLU CA C 57.078 0.25 1 572 150 151 GLU N N 116.005 0.15 1 573 151 152 ILE H H 8.192 0.03 1 574 151 152 ILE HG2 H 0.016 0.03 1 575 151 152 ILE HD1 H 0.223 0.03 1 576 151 152 ILE CA C 61.388 0.25 1 577 151 152 ILE CG2 C 17.198 0.25 1 578 151 152 ILE CD1 C 12.804 0.25 1 579 151 152 ILE N N 125.287 0.15 1 580 152 153 ASP H H 8.438 0.03 1 581 152 153 ASP CA C 53.721 0.25 1 582 152 153 ASP N N 127.538 0.15 1 583 153 154 LEU H H 8.788 0.03 1 584 153 154 LEU HD1 H 1.062 0.03 2 585 153 154 LEU HD2 H 0.980 0.03 2 586 153 154 LEU CA C 56.246 0.25 1 587 153 154 LEU CD1 C 25.694 0.25 1 588 153 154 LEU CD2 C 22.500 0.25 1 589 153 154 LEU N N 129.366 0.15 1 590 154 155 GLU H H 8.709 0.03 1 591 154 155 GLU CA C 58.045 0.25 1 592 154 155 GLU N N 117.552 0.15 1 593 155 156 LYS H H 7.544 0.03 1 594 155 156 LYS CA C 56.964 0.25 1 595 155 156 LYS N N 118.256 0.15 1 596 156 157 TYR H H 8.394 0.03 1 597 156 157 TYR CA C 58.244 0.25 1 598 156 157 TYR N N 117.834 0.15 1 599 157 158 LYS H H 8.630 0.03 1 600 157 158 LYS CA C 54.085 0.25 1 601 157 158 LYS N N 119.662 0.15 1 602 158 159 LEU H H 8.648 0.03 1 603 158 159 LEU HD1 H 0.273 0.03 2 604 158 159 LEU HD2 H 0.761 0.03 2 605 158 159 LEU CA C 54.734 0.25 1 606 158 159 LEU CD1 C 22.149 0.25 1 607 158 159 LEU CD2 C 26.059 0.25 1 608 158 159 LEU N N 126.272 0.15 1 609 159 160 LEU H H 9.165 0.03 1 610 159 160 LEU HD1 H 0.967 0.03 2 611 159 160 LEU HD2 H 0.965 0.03 2 612 159 160 LEU CA C 52.225 0.25 1 613 159 160 LEU CD1 C 25.822 0.25 1 614 159 160 LEU CD2 C 22.791 0.25 1 615 159 160 LEU N N 131.194 0.15 1 616 160 161 PRO CA C 64.203 0.25 1 617 161 162 GLU H H 7.544 0.03 1 618 161 162 GLU CA C 54.756 0.25 1 619 161 162 GLU N N 112.771 0.15 1 620 162 163 TYR H H 8.832 0.03 1 621 162 163 TYR CA C 57.136 0.25 1 622 162 163 TYR N N 124.584 0.15 1 623 163 164 PRO CA C 64.094 0.25 1 624 164 165 GLY H H 8.665 0.03 1 625 164 165 GLY CA C 45.554 0.25 1 626 164 165 GLY N N 110.661 0.15 1 627 165 166 VAL H H 7.999 0.03 1 628 165 166 VAL HG1 H 1.021 0.03 2 629 165 166 VAL HG2 H 1.310 0.03 2 630 165 166 VAL CA C 61.706 0.25 1 631 165 166 VAL CG1 C 21.764 0.25 1 632 165 166 VAL CG2 C 22.452 0.25 1 633 165 166 VAL N N 122.334 0.15 1 634 166 167 LEU H H 8.867 0.03 1 635 166 167 LEU HD1 H 1.036 0.03 2 636 166 167 LEU HD2 H 1.005 0.03 2 637 166 167 LEU CA C 55.883 0.25 1 638 166 167 LEU CD1 C 25.819 0.25 1 639 166 167 LEU CD2 C 22.782 0.25 1 640 166 167 LEU N N 130.069 0.15 1 641 167 168 SER H H 8.753 0.03 1 642 167 168 SER CA C 59.365 0.25 1 643 167 168 SER N N 116.568 0.15 1 644 168 169 ASP H H 8.017 0.03 1 645 168 169 ASP CA C 53.450 0.25 1 646 168 169 ASP N N 119.943 0.15 1 647 169 170 VAL H H 8.727 0.03 1 648 169 170 VAL HG1 H 0.859 0.03 2 649 169 170 VAL HG2 H 0.994 0.03 2 650 169 170 VAL CA C 65.083 0.25 1 651 169 170 VAL CG1 C 21.640 0.25 1 652 169 170 VAL CG2 C 22.787 0.25 1 653 169 170 VAL N N 124.725 0.15 1 654 170 171 GLN H H 8.955 0.03 1 655 170 171 GLN CA C 52.209 0.25 1 656 170 171 GLN N N 127.959 0.15 1 657 171 172 GLU H H 7.964 0.03 1 658 171 172 GLU CA C 55.670 0.25 1 659 171 172 GLU N N 117.552 0.15 1 660 172 173 GLU H H 8.788 0.03 1 661 172 173 GLU CA C 56.638 0.25 1 662 172 173 GLU N N 125.709 0.15 1 663 173 174 LYS H H 9.270 0.03 1 664 173 174 LYS CA C 56.902 0.25 1 665 173 174 LYS N N 119.662 0.15 1 666 174 175 GLY H H 8.753 0.03 1 667 174 175 GLY CA C 45.202 0.25 1 668 174 175 GLY N N 103.911 0.15 1 669 175 176 ILE H H 8.376 0.03 1 670 175 176 ILE HG2 H 0.837 0.03 1 671 175 176 ILE HD1 H 1.008 0.03 1 672 175 176 ILE CA C 60.860 0.25 1 673 175 176 ILE CG2 C 18.435 0.25 1 674 175 176 ILE CD1 C 13.913 0.25 1 675 175 176 ILE N N 125.006 0.15 1 676 176 177 LYS H H 8.315 0.03 1 677 176 177 LYS CA C 54.790 0.25 1 678 176 177 LYS N N 126.272 0.15 1 679 177 178 TYR H H 8.499 0.03 1 680 177 178 TYR CA C 55.670 0.25 1 681 177 178 TYR N N 115.865 0.15 1 682 178 179 LYS H H 8.262 0.03 1 683 178 179 LYS CA C 53.823 0.25 1 684 178 179 LYS N N 116.849 0.15 1 685 179 180 PHE H H 9.209 0.03 1 686 179 180 PHE CA C 57.164 0.25 1 687 179 180 PHE N N 123.459 0.15 1 688 180 181 GLU H H 9.367 0.03 1 689 180 181 GLU CA C 54.680 0.25 1 690 180 181 GLU N N 122.897 0.15 1 691 181 182 VAL H H 8.552 0.03 1 692 181 182 VAL HG1 H -0.306 0.03 2 693 181 182 VAL HG2 H 0.491 0.03 2 694 181 182 VAL CA C 61.369 0.25 1 695 181 182 VAL CG1 C 20.095 0.25 1 696 181 182 VAL CG2 C 21.204 0.25 1 697 181 182 VAL N N 123.037 0.15 1 698 182 183 TYR H H 9.226 0.03 1 699 182 183 TYR CA C 55.582 0.25 1 700 182 183 TYR N N 123.178 0.15 1 701 183 184 GLU H H 9.332 0.03 1 702 183 184 GLU CA C 55.142 0.25 1 703 183 184 GLU N N 120.084 0.15 1 704 184 185 LYS H H 8.885 0.03 1 705 184 185 LYS CA C 55.237 0.25 1 706 184 185 LYS N N 126.272 0.15 1 707 185 186 ASN H H 8.788 0.03 1 708 185 186 ASN CA C 53.753 0.25 1 709 185 186 ASN N N 122.193 0.15 1 710 186 187 ASP H H 7.772 0.03 1 711 186 187 ASP CA C 55.494 0.25 1 712 186 187 ASP N N 126.412 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 1.18 . . 0.22 2 3JCGN 2 VAL CG2 2 VAL N 0.50 . . 0.67 3 3JCGN 8 ILE CG2 8 ILE N 0.90 . . 1.38 4 3JCGN 9 VAL CG1 9 VAL N 1.40 . . 0.80 5 3JCGN 9 VAL CG2 9 VAL N 1.22 . . 1.08 6 3JCGN 11 VAL CG1 11 VAL N 0.00 . . 1.03 7 3JCGN 11 VAL CG2 11 VAL N 0.91 . . 0.81 8 3JCGN 17 ILE CG2 17 ILE N 0.00 . . 0.69 9 3JCGN 32 PHE CG 32 PHE N 0.30 . . 0.47 10 3JCGN 34 TYR CG 34 TYR N 2.72 . . 0.28 11 3JCGN 35 PHE CG 35 PHE N 2.47 . . 1.69 12 3JCGN 39 THR CG2 39 THR N 0.00 . . 0.00 13 3JCGN 40 THR CG2 40 THR N 0.53 . . 0.52 14 3JCGN 41 THR CG2 41 THR N 1.27 . . 1.25 15 3JCGN 44 VAL CG1 44 VAL N 1.58 . . 0.38 16 3JCGN 44 VAL CG2 44 VAL N 0.57 . . 0.53 17 3JCGN 51 VAL CG1 51 VAL N 1.12 . . 0.93 18 3JCGN 51 VAL CG2 51 VAL N 0.88 . . 0.24 19 3JCGN 52 ILE CG2 52 ILE N 1.71 . . 0.70 20 3JCGN 58 TRP CG 58 TRP N 2.89 . . 0.51 21 3JCGN 59 PHE CG 59 PHE N 0.62 . . 0.84 22 3JCGN 61 ILE CG2 61 ILE N 1.44 . . 1.63 23 3JCGN 72 ILE CG2 72 ILE N 2.49 . . 0.54 24 3JCGN 75 VAL CG1 75 VAL N 1.49 . . 1.36 25 3JCGN 75 VAL CG2 75 VAL N 0.00 . . 0.85 26 3JCGN 88 HIS CG 88 HIS N 0.58 . . 0.90 27 3JCGN 89 PHE CG 89 PHE N 0.87 . . 0.73 28 3JCGN 101 THR CG2 101 THR N 1.37 . . 1.19 29 3JCGN 110 VAL CG1 110 VAL N 1.93 . . 0.20 30 3JCGN 110 VAL CG2 110 VAL N 0.15 . . 0.73 31 3JCGN 113 VAL CG1 113 VAL N 1.97 . . 0.99 32 3JCGN 113 VAL CG2 113 VAL N 0.44 . . 0.76 33 3JCGN 114 TRP CG 114 TRP N 0.24 . . 0.35 34 3JCGN 115 ILE CG2 115 ILE N 1.85 . . 0.63 35 3JCGN 116 VAL CG1 116 VAL N 0.87 . . 1.51 36 3JCGN 116 VAL CG2 116 VAL N 0.00 . . 0.95 37 3JCGN 121 VAL CG1 121 VAL N 1.66 . . 0.63 38 3JCGN 122 TYR CG 122 TYR N 0.60 . . 0.85 39 3JCGN 128 HIS CG 128 HIS N 2.29 . . 0.16 40 3JCGN 131 HIS CG 131 HIS N 2.40 . . 0.42 41 3JCGN 135 PHE CG 135 PHE N 0.42 . . 0.58 42 3JCGN 136 VAL CG1 136 VAL N 2.17 . . 0.67 43 3JCGN 136 VAL CG2 136 VAL N 0.00 . . 0.67 44 3JCGN 137 THR CG2 137 THR N 1.63 . . 1.42 45 3JCGN 139 ILE CG2 139 ILE N 1.27 . . 1.12 46 3JCGN 143 PHE CG 143 PHE N 0.57 . . 0.52 47 3JCGN 147 THR CG2 147 THR N 1.25 . . 0.22 48 3JCGN 148 PHE CG 148 PHE N 0.77 . . 0.75 49 3JCGN 149 PHE CG 149 PHE N 2.76 . . 0.37 50 3JCGN 152 ILE CG2 152 ILE N 2.22 . . 0.26 51 3JCGN 157 TYR CG 157 TYR N 0.40 . . 0.59 52 3JCGN 163 TYR CG 163 TYR N 2.07 . . 0.15 53 3JCGN 166 VAL CG1 166 VAL N 1.59 . . 1.38 54 3JCGN 166 VAL CG2 166 VAL N 1.15 . . 0.90 55 3JCGN 170 VAL CG1 170 VAL N 1.97 . . 0.19 56 3JCGN 176 ILE CG2 176 ILE N 2.39 . . 0.36 57 3JCGN 178 TYR CG 178 TYR N 0.75 . . 0.70 58 3JCGN 180 PHE CG 180 PHE N 1.18 . . 0.42 59 3JCGN 182 VAL CG1 182 VAL N 1.43 . . 1.33 60 3JCGN 182 VAL CG2 182 VAL N 1.25 . . 0.60 61 3JCGN 183 TYR CG 183 TYR N 0.18 . . 0.41 stop_ save_