data_19566 ####################### # 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 NADPH ; _BMRB_accession_number 19566 _BMRB_flat_file_name bmr19566.str _Entry_type original _Submission_date 2013-10-18 _Accession_date 2013-10-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wright Peter E. . 2 Bhabha Gira . . 3 Tuttle Lisa M. . 4 Kroon Gerard J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 262 "13C chemical shifts" 275 "15N chemical shifts" 167 "coupling constants" 119 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-04-04 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 19563 'DHFR bound to folate' 19564 'DHFR bound to THF' 19565 'DHFR bound to NADP+ and THF' 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 NADPH $entity_NDP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DHFR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DHFR _Molecular_mass . _Mol_thiol_state '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 4M6J 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_ #################### # 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 2.078 0.03 1 2 0 1 MET CE C 16.845 0.25 1 3 1 2 VAL HG1 H 1.023 0.03 2 4 1 2 VAL HG2 H 1.028 0.03 2 5 1 2 VAL CA C 62.484 0.25 1 6 1 2 VAL CG1 C 21.270 0.25 1 7 1 2 VAL CG2 C 20.756 0.25 1 8 2 3 GLY H H 8.555 0.03 1 9 2 3 GLY CA C 45.195 0.25 1 10 2 3 GLY N N 112.641 0.15 1 11 3 4 SER H H 7.837 0.03 1 12 3 4 SER CA C 57.731 0.25 1 13 3 4 SER N N 113.643 0.15 1 14 4 5 LEU H H 8.292 0.03 1 15 4 5 LEU CA C 54.410 0.25 1 16 4 5 LEU N N 124.489 0.15 1 17 5 6 ASN H H 7.801 0.03 1 18 5 6 ASN CA C 51.695 0.25 1 19 5 6 ASN N N 122.116 0.15 1 20 6 7 CYS H H 9.379 0.03 1 21 6 7 CYS CA C 57.514 0.25 1 22 6 7 CYS N N 121.360 0.15 1 23 7 8 ILE H H 8.976 0.03 1 24 7 8 ILE HG2 H 1.280 0.03 1 25 7 8 ILE HD1 H 0.584 0.03 1 26 7 8 ILE CA C 58.911 0.25 1 27 7 8 ILE CG2 C 16.633 0.25 1 28 7 8 ILE CD1 C 14.408 0.25 1 29 7 8 ILE N N 126.774 0.15 1 30 8 9 VAL H H 8.844 0.03 1 31 8 9 VAL HG1 H -0.035 0.03 2 32 8 9 VAL HG2 H 0.589 0.03 2 33 8 9 VAL CA C 60.477 0.25 1 34 8 9 VAL CG1 C 17.030 0.25 1 35 8 9 VAL CG2 C 21.237 0.25 1 36 8 9 VAL N N 127.618 0.15 1 37 9 10 ALA H H 9.134 0.03 1 38 9 10 ALA HB H 1.595 0.03 1 39 9 10 ALA CA C 51.079 0.25 1 40 9 10 ALA CB C 21.365 0.25 1 41 9 10 ALA N N 131.995 0.15 1 42 10 11 VAL H H 8.888 0.03 1 43 10 11 VAL HG1 H 0.761 0.03 2 44 10 11 VAL HG2 H 0.797 0.03 2 45 10 11 VAL CA C 58.190 0.25 1 46 10 11 VAL CG1 C 21.606 0.25 1 47 10 11 VAL CG2 C 21.145 0.25 1 48 10 11 VAL N N 115.172 0.15 1 49 11 12 SER H H 9.063 0.03 1 50 11 12 SER CA C 58.509 0.25 1 51 11 12 SER N N 116.701 0.15 1 52 12 13 GLN H H 8.091 0.03 1 53 12 13 GLN CA C 59.395 0.25 1 54 12 13 GLN N N 122.872 0.15 1 55 13 14 ASN H H 9.037 0.03 1 56 13 14 ASN CA C 52.983 0.25 1 57 13 14 ASN N N 113.010 0.15 1 58 14 15 MET HE H 2.242 0.03 1 59 14 15 MET CA C 55.717 0.25 1 60 14 15 MET CE C 18.452 0.25 1 61 15 16 GLY H H 8.187 0.03 1 62 15 16 GLY CA C 46.073 0.25 1 63 15 16 GLY N N 108.052 0.15 1 64 16 17 ILE H H 8.503 0.03 1 65 16 17 ILE HG2 H 1.386 0.03 1 66 16 17 ILE HD1 H 1.195 0.03 1 67 16 17 ILE CA C 60.679 0.25 1 68 16 17 ILE CG2 C 19.937 0.25 1 69 16 17 ILE CD1 C 14.214 0.25 1 70 16 17 ILE N N 109.459 0.15 1 71 17 18 GLY H H 7.109 0.03 1 72 17 18 GLY CA C 45.071 0.25 1 73 17 18 GLY N N 105.468 0.15 1 74 18 19 LYS H H 8.993 0.03 1 75 18 19 LYS CA C 56.043 0.25 1 76 18 19 LYS N N 122.749 0.15 1 77 19 20 ASN H H 10.755 0.03 1 78 19 20 ASN CA C 54.291 0.25 1 79 19 20 ASN N N 130.589 0.15 1 80 20 21 GLY H H 9.291 0.03 1 81 20 21 GLY CA C 45.857 0.25 1 82 20 21 GLY N N 105.292 0.15 1 83 21 22 ASP H H 7.652 0.03 1 84 21 22 ASP CA C 51.444 0.25 1 85 21 22 ASP N N 121.325 0.15 1 86 22 23 LEU H H 9.046 0.03 1 87 22 23 LEU CA C 53.123 0.25 1 88 22 23 LEU N N 122.801 0.15 1 89 27 28 LEU H H 8.283 0.03 1 90 27 28 LEU HD1 H 0.153 0.03 2 91 27 28 LEU HD2 H 0.694 0.03 2 92 27 28 LEU CA C 53.134 0.25 1 93 27 28 LEU CD1 C 24.792 0.25 1 94 27 28 LEU CD2 C 23.097 0.25 1 95 27 28 LEU N N 125.860 0.15 1 96 28 29 ARG H H 9.852 0.03 1 97 28 29 ARG CA C 59.721 0.25 1 98 28 29 ARG N N 129.165 0.15 1 99 29 30 ASN H H 10.658 0.03 1 100 29 30 ASN CA C 55.991 0.25 1 101 29 30 ASN N N 119.971 0.15 1 102 30 31 GLU H H 7.302 0.03 1 103 30 31 GLU CA C 60.920 0.25 1 104 30 31 GLU N N 126.247 0.15 1 105 31 32 PHE H H 8.038 0.03 1 106 31 32 PHE CA C 60.867 0.25 1 107 31 32 PHE N N 120.446 0.15 1 108 32 33 ARG CA C 59.846 0.25 1 109 33 34 TYR H H 7.635 0.03 1 110 33 34 TYR CA C 61.390 0.25 1 111 33 34 TYR N N 123.188 0.15 1 112 34 35 PHE H H 8.467 0.03 1 113 34 35 PHE CA C 61.335 0.25 1 114 34 35 PHE N N 122.766 0.15 1 115 35 36 GLN H H 8.678 0.03 1 116 35 36 GLN CA C 58.874 0.25 1 117 35 36 GLN N N 120.411 0.15 1 118 36 37 ARG H H 8.056 0.03 1 119 36 37 ARG CA C 59.798 0.25 1 120 36 37 ARG N N 121.676 0.15 1 121 37 38 MET H H 8.529 0.03 1 122 37 38 MET HE H 1.936 0.03 1 123 37 38 MET CA C 56.127 0.25 1 124 37 38 MET CE C 17.335 0.25 1 125 37 38 MET N N 118.125 0.15 1 126 38 39 THR H H 6.688 0.03 1 127 38 39 THR HG2 H -0.139 0.03 1 128 38 39 THR CA C 63.056 0.25 1 129 38 39 THR CG2 C 20.507 0.25 1 130 38 39 THR N N 101.987 0.15 1 131 39 40 THR H H 7.127 0.03 1 132 39 40 THR HG2 H 1.211 0.03 1 133 39 40 THR CA C 64.829 0.25 1 134 39 40 THR CG2 C 21.554 0.25 1 135 39 40 THR N N 114.785 0.15 1 136 40 41 THR H H 7.144 0.03 1 137 40 41 THR HG2 H 1.211 0.03 1 138 40 41 THR CA C 65.702 0.25 1 139 40 41 THR CG2 C 20.666 0.25 1 140 40 41 THR N N 117.598 0.15 1 141 41 42 SER H H 8.669 0.03 1 142 41 42 SER CA C 56.599 0.25 1 143 41 42 SER N N 126.634 0.15 1 144 42 43 SER H H 9.659 0.03 1 145 42 43 SER CA C 59.454 0.25 1 146 42 43 SER N N 121.342 0.15 1 147 43 44 VAL H H 7.652 0.03 1 148 43 44 VAL HG1 H 0.963 0.03 2 149 43 44 VAL HG2 H 0.931 0.03 2 150 43 44 VAL CA C 61.118 0.25 1 151 43 44 VAL CG1 C 21.039 0.25 1 152 43 44 VAL CG2 C 20.366 0.25 1 153 43 44 VAL N N 121.448 0.15 1 154 44 45 GLU H H 8.713 0.03 1 155 44 45 GLU CA C 58.064 0.25 1 156 44 45 GLU N N 128.620 0.15 1 157 45 46 GLY CA C 45.345 0.25 1 158 46 47 LYS H H 7.539 0.03 1 159 46 47 LYS CA C 55.516 0.25 1 160 46 47 LYS N N 118.073 0.15 1 161 47 48 GLN H H 8.397 0.03 1 162 47 48 GLN CA C 54.226 0.25 1 163 47 48 GLN N N 118.020 0.15 1 164 48 49 ASN H H 9.940 0.03 1 165 48 49 ASN CA C 51.679 0.25 1 166 48 49 ASN N N 120.551 0.15 1 167 49 50 LEU H H 8.985 0.03 1 168 49 50 LEU HD1 H 0.867 0.03 2 169 49 50 LEU HD2 H 0.798 0.03 2 170 49 50 LEU CA C 53.465 0.25 1 171 49 50 LEU CD1 C 25.540 0.25 1 172 49 50 LEU CD2 C 26.816 0.25 1 173 49 50 LEU N N 123.768 0.15 1 174 50 51 VAL H H 9.493 0.03 1 175 50 51 VAL HG1 H 0.921 0.03 2 176 50 51 VAL HG2 H 1.088 0.03 2 177 50 51 VAL CA C 58.690 0.25 1 178 50 51 VAL CG1 C 22.919 0.25 1 179 50 51 VAL CG2 C 20.445 0.25 1 180 50 51 VAL N N 120.569 0.15 1 181 51 52 ILE H H 9.125 0.03 1 182 51 52 ILE HG2 H 0.628 0.03 1 183 51 52 ILE HD1 H 0.606 0.03 1 184 51 52 ILE CA C 60.482 0.25 1 185 51 52 ILE CG2 C 16.393 0.25 1 186 51 52 ILE CD1 C 14.107 0.25 1 187 51 52 ILE N N 124.524 0.15 1 188 52 53 MET H H 8.687 0.03 1 189 52 53 MET HE H 2.147 0.03 1 190 52 53 MET CA C 52.283 0.25 1 191 52 53 MET CE C 17.585 0.25 1 192 52 53 MET N N 123.346 0.15 1 193 53 54 GLY H H 9.195 0.03 1 194 53 54 GLY CA C 44.180 0.25 1 195 53 54 GLY N N 106.576 0.15 1 196 54 55 LYS H H 7.679 0.03 1 197 54 55 LYS CA C 60.564 0.25 1 198 54 55 LYS N N 118.705 0.15 1 199 55 56 LYS H H 7.705 0.03 1 200 55 56 LYS CA C 59.971 0.25 1 201 55 56 LYS N N 114.768 0.15 1 202 56 57 THR H H 8.529 0.03 1 203 56 57 THR HG2 H 1.372 0.03 1 204 56 57 THR CA C 68.073 0.25 1 205 56 57 THR CG2 C 21.065 0.25 1 206 56 57 THR N N 120.973 0.15 1 207 57 58 TRP H H 7.915 0.03 1 208 57 58 TRP CA C 61.005 0.25 1 209 57 58 TRP N N 123.012 0.15 1 210 58 59 PHE H H 7.600 0.03 1 211 58 59 PHE CA C 61.479 0.25 1 212 58 59 PHE N N 111.164 0.15 1 213 59 60 SER H H 7.863 0.03 1 214 59 60 SER CA C 59.772 0.25 1 215 59 60 SER N N 116.297 0.15 1 216 60 61 ILE H H 7.433 0.03 1 217 60 61 ILE HG2 H 0.741 0.03 1 218 60 61 ILE HD1 H 0.714 0.03 1 219 60 61 ILE CA C 59.723 0.25 1 220 60 61 ILE CG2 C 16.850 0.25 1 221 60 61 ILE CD1 C 13.744 0.25 1 222 60 61 ILE N N 128.532 0.15 1 223 61 62 PRO CA C 63.383 0.25 1 224 62 63 GLU H H 8.660 0.03 1 225 62 63 GLU CA C 60.975 0.25 1 226 62 63 GLU N N 124.665 0.15 1 227 63 64 LYS H H 8.319 0.03 1 228 63 64 LYS CA C 57.898 0.25 1 229 63 64 LYS N N 114.803 0.15 1 230 64 65 ASN H H 8.231 0.03 1 231 64 65 ASN CA C 52.468 0.25 1 232 64 65 ASN N N 117.211 0.15 1 233 65 66 ARG H H 7.065 0.03 1 234 65 66 ARG CA C 53.233 0.25 1 235 65 66 ARG N N 116.737 0.15 1 236 66 67 PRO CA C 62.275 0.25 1 237 67 68 LEU H H 9.274 0.03 1 238 67 68 LEU HD2 H 0.473 0.03 2 239 67 68 LEU CA C 55.984 0.25 1 240 67 68 LEU CD2 C 24.299 0.25 1 241 67 68 LEU N N 118.793 0.15 1 242 68 69 LYS H H 8.599 0.03 1 243 68 69 LYS CA C 57.799 0.25 1 244 68 69 LYS N N 126.581 0.15 1 245 69 70 GLY CA C 46.177 0.25 1 246 70 71 ARG H H 7.433 0.03 1 247 70 71 ARG CA C 54.248 0.25 1 248 70 71 ARG N N 117.703 0.15 1 249 71 72 ILE H H 9.098 0.03 1 250 71 72 ILE HG2 H 1.072 0.03 1 251 71 72 ILE HD1 H 0.754 0.03 1 252 71 72 ILE CA C 61.263 0.25 1 253 71 72 ILE CG2 C 18.812 0.25 1 254 71 72 ILE CD1 C 13.521 0.25 1 255 71 72 ILE N N 124.559 0.15 1 256 72 73 ASN H H 12.877 0.03 1 257 72 73 ASN CA C 53.538 0.25 1 258 72 73 ASN N N 131.556 0.15 1 259 73 74 LEU H H 9.344 0.03 1 260 73 74 LEU HD2 H 0.702 0.03 2 261 73 74 LEU CA C 54.644 0.25 1 262 73 74 LEU CD2 C 24.917 0.25 1 263 73 74 LEU N N 129.534 0.15 1 264 74 75 VAL H H 8.117 0.03 1 265 74 75 VAL HG1 H 0.561 0.03 2 266 74 75 VAL HG2 H 0.177 0.03 2 267 74 75 VAL CA C 60.103 0.25 1 268 74 75 VAL CG1 C 20.234 0.25 1 269 74 75 VAL CG2 C 21.738 0.25 1 270 74 75 VAL N N 125.966 0.15 1 271 75 76 LEU H H 8.327 0.03 1 272 75 76 LEU HD1 H 0.089 0.03 2 273 75 76 LEU HD2 H 0.157 0.03 2 274 75 76 LEU CA C 52.136 0.25 1 275 75 76 LEU CD1 C 26.283 0.25 1 276 75 76 LEU CD2 C 23.803 0.25 1 277 75 76 LEU N N 126.563 0.15 1 278 76 77 SER H H 7.986 0.03 1 279 76 77 SER CA C 59.258 0.25 1 280 76 77 SER N N 113.695 0.15 1 281 77 78 ARG H H 11.018 0.03 1 282 77 78 ARG CA C 57.396 0.25 1 283 77 78 ARG N N 128.427 0.15 1 284 78 79 GLU H H 8.319 0.03 1 285 78 79 GLU CA C 57.461 0.25 1 286 78 79 GLU N N 119.268 0.15 1 287 79 80 LEU H H 8.362 0.03 1 288 79 80 LEU HD1 H 0.968 0.03 2 289 79 80 LEU HD2 H 1.126 0.03 2 290 79 80 LEU CA C 55.632 0.25 1 291 79 80 LEU CD1 C 25.403 0.25 1 292 79 80 LEU CD2 C 22.319 0.25 1 293 79 80 LEU N N 119.497 0.15 1 294 80 81 LYS H H 8.862 0.03 1 295 80 81 LYS CA C 55.605 0.25 1 296 80 81 LYS N N 125.684 0.15 1 297 81 82 GLU H H 7.468 0.03 1 298 81 82 GLU CA C 53.050 0.25 1 299 81 82 GLU N N 116.332 0.15 1 300 83 84 PRO CA C 62.026 0.25 1 301 84 85 GLN H H 8.503 0.03 1 302 84 85 GLN CA C 58.536 0.25 1 303 84 85 GLN N N 121.307 0.15 1 304 85 86 GLY H H 8.844 0.03 1 305 85 86 GLY CA C 45.035 0.25 1 306 85 86 GLY N N 116.965 0.15 1 307 86 87 ALA H H 7.968 0.03 1 308 86 87 ALA HB H 0.275 0.03 1 309 86 87 ALA CA C 51.899 0.25 1 310 86 87 ALA CB C 17.040 0.25 1 311 86 87 ALA N N 123.048 0.15 1 312 87 88 HIS H H 7.582 0.03 1 313 87 88 HIS CA C 60.857 0.25 1 314 87 88 HIS N N 118.301 0.15 1 315 88 89 PHE H H 7.696 0.03 1 316 88 89 PHE CA C 57.263 0.25 1 317 88 89 PHE N N 111.849 0.15 1 318 89 90 LEU H H 8.765 0.03 1 319 89 90 LEU HD1 H 0.869 0.03 2 320 89 90 LEU HD2 H 0.480 0.03 2 321 89 90 LEU CA C 53.058 0.25 1 322 89 90 LEU CD1 C 25.035 0.25 1 323 89 90 LEU CD2 C 25.533 0.25 1 324 89 90 LEU N N 123.803 0.15 1 325 90 91 SER H H 8.555 0.03 1 326 90 91 SER CA C 57.922 0.25 1 327 90 91 SER N N 119.514 0.15 1 328 91 92 ARG H H 8.871 0.03 1 329 91 92 ARG CA C 55.561 0.25 1 330 91 92 ARG N N 119.549 0.15 1 331 92 93 SER H H 7.495 0.03 1 332 92 93 SER CA C 57.091 0.25 1 333 92 93 SER N N 109.002 0.15 1 334 93 94 LEU H H 9.177 0.03 1 335 93 94 LEU HD1 H 0.844 0.03 2 336 93 94 LEU HD2 H 0.801 0.03 2 337 93 94 LEU CA C 58.076 0.25 1 338 93 94 LEU CD1 C 23.487 0.25 1 339 93 94 LEU CD2 C 25.240 0.25 1 340 93 94 LEU N N 123.346 0.15 1 341 94 95 ASP H H 8.441 0.03 1 342 94 95 ASP CA C 57.915 0.25 1 343 94 95 ASP N N 117.334 0.15 1 344 95 96 ASP H H 8.099 0.03 1 345 95 96 ASP CA C 57.490 0.25 1 346 95 96 ASP N N 118.776 0.15 1 347 96 97 ALA H H 7.793 0.03 1 348 96 97 ALA HB H 1.458 0.03 1 349 96 97 ALA CA C 54.911 0.25 1 350 96 97 ALA CB C 19.355 0.25 1 351 96 97 ALA N N 124.524 0.15 1 352 97 98 LEU H H 7.994 0.03 1 353 97 98 LEU HD1 H 0.687 0.03 2 354 97 98 LEU HD2 H 0.733 0.03 2 355 97 98 LEU CA C 57.166 0.25 1 356 97 98 LEU CD1 C 23.960 0.25 1 357 97 98 LEU CD2 C 22.108 0.25 1 358 97 98 LEU N N 113.713 0.15 1 359 98 99 LYS H H 8.143 0.03 1 360 98 99 LYS CA C 59.025 0.25 1 361 98 99 LYS N N 121.870 0.15 1 362 99 100 LEU H H 7.740 0.03 1 363 99 100 LEU HD1 H 0.719 0.03 2 364 99 100 LEU HD2 H 0.506 0.03 2 365 99 100 LEU CA C 58.027 0.25 1 366 99 100 LEU CD1 C 23.936 0.25 1 367 99 100 LEU CD2 C 24.256 0.25 1 368 99 100 LEU N N 122.292 0.15 1 369 100 101 THR H H 7.109 0.03 1 370 100 101 THR HG2 H 1.256 0.03 1 371 100 101 THR CA C 64.470 0.25 1 372 100 101 THR CG2 C 21.606 0.25 1 373 100 101 THR N N 104.255 0.15 1 374 101 102 GLU H H 7.319 0.03 1 375 101 102 GLU CA C 55.741 0.25 1 376 101 102 GLU N N 116.719 0.15 1 377 102 103 GLN H H 7.652 0.03 1 378 102 103 GLN CA C 54.350 0.25 1 379 102 103 GLN N N 121.325 0.15 1 380 103 104 PRO CA C 66.093 0.25 1 381 104 105 GLU H H 9.212 0.03 1 382 104 105 GLU CA C 59.672 0.25 1 383 104 105 GLU N N 115.699 0.15 1 384 105 106 LEU H H 7.504 0.03 1 385 105 106 LEU HD1 H 0.447 0.03 2 386 105 106 LEU HD2 H 0.701 0.03 2 387 105 106 LEU CA C 55.117 0.25 1 388 105 106 LEU CD1 C 24.639 0.25 1 389 105 106 LEU CD2 C 23.770 0.25 1 390 105 106 LEU N N 116.895 0.15 1 391 106 107 ALA H H 8.485 0.03 1 392 106 107 ALA HB H 1.355 0.03 1 393 106 107 ALA CA C 55.463 0.25 1 394 106 107 ALA CB C 18.401 0.25 1 395 106 107 ALA N N 123.803 0.15 1 396 107 108 ASN H H 8.327 0.03 1 397 107 108 ASN CA C 54.067 0.25 1 398 107 108 ASN N N 118.143 0.15 1 399 108 109 LYS H H 7.942 0.03 1 400 108 109 LYS CA C 56.923 0.25 1 401 108 109 LYS N N 117.598 0.15 1 402 109 110 VAL H H 7.547 0.03 1 403 109 110 VAL HG1 H 0.914 0.03 2 404 109 110 VAL HG2 H 1.000 0.03 2 405 109 110 VAL CA C 61.025 0.25 1 406 109 110 VAL CG1 C 22.076 0.25 1 407 109 110 VAL CG2 C 23.625 0.25 1 408 109 110 VAL N N 118.301 0.15 1 409 110 111 ASP H H 8.529 0.03 1 410 110 111 ASP CA C 54.204 0.25 1 411 110 111 ASP N N 126.089 0.15 1 412 111 112 MET H H 7.968 0.03 1 413 111 112 MET HE H 2.186 0.03 1 414 111 112 MET CA C 55.212 0.25 1 415 111 112 MET CE C 16.622 0.25 1 416 111 112 MET N N 115.805 0.15 1 417 112 113 VAL H H 8.441 0.03 1 418 112 113 VAL HG1 H 0.824 0.03 2 419 112 113 VAL HG2 H 0.988 0.03 2 420 112 113 VAL CA C 61.637 0.25 1 421 112 113 VAL CG1 C 22.339 0.25 1 422 112 113 VAL CG2 C 21.653 0.25 1 423 112 113 VAL N N 120.499 0.15 1 424 113 114 TRP H H 9.554 0.03 1 425 113 114 TRP CA C 55.387 0.25 1 426 113 114 TRP N N 127.689 0.15 1 427 114 115 ILE H H 9.580 0.03 1 428 114 115 ILE HG2 H 1.017 0.03 1 429 114 115 ILE HD1 H 0.845 0.03 1 430 114 115 ILE CA C 60.163 0.25 1 431 114 115 ILE CG2 C 19.163 0.25 1 432 114 115 ILE CD1 C 13.031 0.25 1 433 114 115 ILE N N 124.401 0.15 1 434 115 116 VAL H H 8.441 0.03 1 435 115 116 VAL HG1 H 1.090 0.03 2 436 115 116 VAL HG2 H 1.111 0.03 2 437 115 116 VAL CA C 60.162 0.25 1 438 115 116 VAL CG1 C 21.954 0.25 1 439 115 116 VAL CG2 C 19.812 0.25 1 440 115 116 VAL N N 116.508 0.15 1 441 116 117 GLY H H 6.119 0.03 1 442 116 117 GLY CA C 41.830 0.25 1 443 116 117 GLY N N 102.708 0.15 1 444 117 118 GLY H H 7.425 0.03 1 445 117 118 GLY CA C 46.858 0.25 1 446 117 118 GLY N N 109.758 0.15 1 447 118 119 SER H H 7.617 0.03 1 448 118 119 SER CA C 62.517 0.25 1 449 118 119 SER N N 115.207 0.15 1 450 119 120 SER H H 9.957 0.03 1 451 119 120 SER CA C 62.421 0.25 1 452 119 120 SER N N 115.418 0.15 1 453 120 121 VAL H H 7.241 0.03 1 454 120 121 VAL HG1 H 0.760 0.03 2 455 120 121 VAL HG2 H 0.946 0.03 2 456 120 121 VAL CA C 66.061 0.25 1 457 120 121 VAL CG1 C 22.596 0.25 1 458 120 121 VAL CG2 C 22.636 0.25 1 459 120 121 VAL N N 125.878 0.15 1 460 121 122 TYR H H 8.406 0.03 1 461 121 122 TYR CA C 60.296 0.25 1 462 121 122 TYR N N 119.268 0.15 1 463 122 123 LYS H H 8.091 0.03 1 464 122 123 LYS CA C 60.196 0.25 1 465 122 123 LYS N N 116.561 0.15 1 466 123 124 GLU H H 7.170 0.03 1 467 123 124 GLU CA C 58.694 0.25 1 468 123 124 GLU N N 117.405 0.15 1 469 124 125 ALA H H 8.818 0.03 1 470 124 125 ALA HB H 1.543 0.03 1 471 124 125 ALA CA C 55.426 0.25 1 472 124 125 ALA CB C 18.639 0.25 1 473 124 125 ALA N N 122.485 0.15 1 474 125 126 MET H H 8.021 0.03 1 475 125 126 MET HE H 1.703 0.03 1 476 125 126 MET CA C 56.764 0.25 1 477 125 126 MET CE C 16.811 0.25 1 478 125 126 MET N N 112.008 0.15 1 479 126 127 ASN H H 7.407 0.03 1 480 126 127 ASN CA C 52.637 0.25 1 481 126 127 ASN N N 116.543 0.15 1 482 127 128 HIS H H 7.766 0.03 1 483 127 128 HIS CA C 55.386 0.25 1 484 127 128 HIS N N 125.210 0.15 1 485 128 129 PRO CA C 63.215 0.25 1 486 129 130 GLY H H 7.433 0.03 1 487 129 130 GLY CA C 44.193 0.25 1 488 129 130 GLY N N 108.439 0.15 1 489 130 131 HIS H H 8.441 0.03 1 490 130 131 HIS CA C 57.086 0.25 1 491 130 131 HIS N N 120.657 0.15 1 492 131 132 LEU H H 7.609 0.03 1 493 131 132 LEU CA C 54.863 0.25 1 494 131 132 LEU N N 128.058 0.15 1 495 132 133 LYS H H 8.161 0.03 1 496 132 133 LYS CA C 55.472 0.25 1 497 132 133 LYS N N 121.887 0.15 1 498 133 134 LEU H H 9.195 0.03 1 499 133 134 LEU HD1 H 0.382 0.03 2 500 133 134 LEU HD2 H 0.613 0.03 2 501 133 134 LEU CA C 53.017 0.25 1 502 133 134 LEU CD1 C 24.744 0.25 1 503 133 134 LEU CD2 C 24.118 0.25 1 504 133 134 LEU N N 122.872 0.15 1 505 134 135 PHE H H 9.773 0.03 1 506 134 135 PHE CA C 57.803 0.25 1 507 134 135 PHE N N 127.495 0.15 1 508 135 136 VAL H H 8.862 0.03 1 509 135 136 VAL HG1 H 0.666 0.03 2 510 135 136 VAL HG2 H 0.672 0.03 2 511 135 136 VAL CA C 60.666 0.25 1 512 135 136 VAL CG1 C 21.052 0.25 1 513 135 136 VAL CG2 C 21.290 0.25 1 514 135 136 VAL N N 125.684 0.15 1 515 136 137 THR H H 9.431 0.03 1 516 136 137 THR HG2 H 0.863 0.03 1 517 136 137 THR CA C 61.643 0.25 1 518 136 137 THR CG2 C 22.946 0.25 1 519 136 137 THR N N 127.776 0.15 1 520 137 138 ARG H H 9.318 0.03 1 521 137 138 ARG CA C 53.378 0.25 1 522 137 138 ARG N N 128.198 0.15 1 523 138 139 ILE H H 8.941 0.03 1 524 138 139 ILE HG2 H 0.677 0.03 1 525 138 139 ILE HD1 H -0.813 0.03 1 526 138 139 ILE CA C 61.099 0.25 1 527 138 139 ILE CG2 C 17.447 0.25 1 528 138 139 ILE CD1 C 10.594 0.25 1 529 138 139 ILE N N 127.073 0.15 1 530 139 140 MET H H 8.923 0.03 1 531 139 140 MET HE H 2.035 0.03 1 532 139 140 MET CA C 56.522 0.25 1 533 139 140 MET CE C 16.407 0.25 1 534 139 140 MET N N 132.294 0.15 1 535 140 141 GLN H H 8.397 0.03 1 536 140 141 GLN CA C 55.515 0.25 1 537 140 141 GLN N N 118.934 0.15 1 538 141 142 ASP H H 8.757 0.03 1 539 141 142 ASP CA C 54.850 0.25 1 540 141 142 ASP N N 125.210 0.15 1 541 142 143 PHE H H 8.029 0.03 1 542 142 143 PHE CA C 58.206 0.25 1 543 142 143 PHE N N 118.213 0.15 1 544 144 145 SER H H 8.783 0.03 1 545 144 145 SER CA C 58.705 0.25 1 546 144 145 SER N N 121.131 0.15 1 547 145 146 ASP H H 9.090 0.03 1 548 145 146 ASP CA C 52.867 0.25 1 549 145 146 ASP N N 118.424 0.15 1 550 146 147 THR H H 7.223 0.03 1 551 146 147 THR HG2 H 1.394 0.03 1 552 146 147 THR CA C 62.106 0.25 1 553 146 147 THR CG2 C 21.204 0.25 1 554 146 147 THR N N 117.229 0.15 1 555 147 148 PHE H H 9.107 0.03 1 556 147 148 PHE CA C 58.001 0.25 1 557 147 148 PHE N N 126.440 0.15 1 558 148 149 PHE H H 9.265 0.03 1 559 148 149 PHE CA C 56.220 0.25 1 560 148 149 PHE N N 126.317 0.15 1 561 149 150 PRO CA C 62.257 0.25 1 562 150 151 GLU H H 7.670 0.03 1 563 150 151 GLU CA C 57.147 0.25 1 564 150 151 GLU N N 116.613 0.15 1 565 151 152 ILE H H 8.231 0.03 1 566 151 152 ILE HG2 H -0.022 0.03 1 567 151 152 ILE HD1 H 0.329 0.03 1 568 151 152 ILE CA C 61.263 0.25 1 569 151 152 ILE CG2 C 16.723 0.25 1 570 151 152 ILE CD1 C 12.801 0.25 1 571 151 152 ILE N N 125.632 0.15 1 572 152 153 ASP H H 8.222 0.03 1 573 152 153 ASP CA C 53.813 0.25 1 574 152 153 ASP N N 127.337 0.15 1 575 153 154 LEU H H 8.809 0.03 1 576 153 154 LEU HD1 H 1.122 0.03 2 577 153 154 LEU HD2 H 1.019 0.03 2 578 153 154 LEU CA C 56.341 0.25 1 579 153 154 LEU CD1 C 25.473 0.25 1 580 153 154 LEU CD2 C 22.213 0.25 1 581 153 154 LEU N N 129.007 0.15 1 582 154 155 GLU H H 8.730 0.03 1 583 154 155 GLU CA C 57.725 0.25 1 584 154 155 GLU N N 117.352 0.15 1 585 155 156 LYS H H 7.644 0.03 1 586 155 156 LYS CA C 56.902 0.25 1 587 155 156 LYS N N 118.565 0.15 1 588 156 157 TYR H H 8.327 0.03 1 589 156 157 TYR CA C 57.807 0.25 1 590 156 157 TYR N N 118.178 0.15 1 591 157 158 LYS H H 8.634 0.03 1 592 157 158 LYS CA C 54.185 0.25 1 593 157 158 LYS N N 119.532 0.15 1 594 158 159 LEU H H 8.599 0.03 1 595 158 159 LEU HD1 H 0.339 0.03 2 596 158 159 LEU HD2 H 0.815 0.03 2 597 158 159 LEU CA C 54.665 0.25 1 598 158 159 LEU CD1 C 22.081 0.25 1 599 158 159 LEU CD2 C 25.936 0.25 1 600 158 159 LEU N N 126.581 0.15 1 601 159 160 LEU H H 9.072 0.03 1 602 159 160 LEU HD1 H 1.000 0.03 2 603 159 160 LEU HD2 H 1.003 0.03 2 604 159 160 LEU CA C 52.164 0.25 1 605 159 160 LEU CD1 C 25.812 0.25 1 606 159 160 LEU CD2 C 22.636 0.25 1 607 159 160 LEU N N 130.888 0.15 1 608 160 161 PRO CA C 63.895 0.25 1 609 161 162 GLU H H 7.688 0.03 1 610 161 162 GLU CA C 54.811 0.25 1 611 161 162 GLU N N 113.871 0.15 1 612 162 163 TYR H H 8.704 0.03 1 613 162 163 TYR CA C 57.193 0.25 1 614 162 163 TYR N N 124.981 0.15 1 615 163 164 PRO CA C 64.045 0.25 1 616 164 165 GLY H H 8.634 0.03 1 617 164 165 GLY CA C 45.442 0.25 1 618 164 165 GLY N N 110.601 0.15 1 619 165 166 VAL H H 7.968 0.03 1 620 165 166 VAL HG1 H 1.057 0.03 2 621 165 166 VAL HG2 H 1.344 0.03 2 622 165 166 VAL CA C 61.896 0.25 1 623 165 166 VAL CG1 C 21.560 0.25 1 624 165 166 VAL CG2 C 22.353 0.25 1 625 165 166 VAL N N 121.958 0.15 1 626 166 167 LEU H H 8.704 0.03 1 627 166 167 LEU HD1 H 1.092 0.03 2 628 166 167 LEU HD2 H 1.025 0.03 2 629 166 167 LEU CA C 55.574 0.25 1 630 166 167 LEU CD1 C 25.131 0.25 1 631 166 167 LEU CD2 C 23.210 0.25 1 632 166 167 LEU N N 130.185 0.15 1 633 167 168 SER H H 8.765 0.03 1 634 167 168 SER CA C 59.161 0.25 1 635 167 168 SER N N 117.405 0.15 1 636 168 169 ASP H H 7.766 0.03 1 637 168 169 ASP CA C 53.716 0.25 1 638 168 169 ASP N N 119.971 0.15 1 639 169 170 VAL H H 8.625 0.03 1 640 169 170 VAL HG1 H 0.920 0.03 2 641 169 170 VAL HG2 H 1.037 0.03 2 642 169 170 VAL CA C 64.722 0.25 1 643 169 170 VAL CG1 C 21.516 0.25 1 644 169 170 VAL CG2 C 22.622 0.25 1 645 169 170 VAL N N 123.891 0.15 1 646 170 171 GLN H H 8.906 0.03 1 647 170 171 GLN CA C 52.800 0.25 1 648 170 171 GLN N N 128.233 0.15 1 649 171 172 GLU H H 7.994 0.03 1 650 171 172 GLU CA C 55.472 0.25 1 651 171 172 GLU N N 117.440 0.15 1 652 172 173 GLU H H 8.844 0.03 1 653 172 173 GLU CA C 55.420 0.25 1 654 172 173 GLU N N 125.649 0.15 1 655 173 174 LYS H H 9.344 0.03 1 656 173 174 LYS CA C 57.272 0.25 1 657 173 174 LYS N N 121.307 0.15 1 658 174 175 GLY H H 8.730 0.03 1 659 174 175 GLY CA C 45.507 0.25 1 660 174 175 GLY N N 104.132 0.15 1 661 175 176 ILE H H 8.354 0.03 1 662 175 176 ILE HG2 H 0.895 0.03 1 663 175 176 ILE HD1 H 1.078 0.03 1 664 175 176 ILE CA C 61.047 0.25 1 665 175 176 ILE CG2 C 18.332 0.25 1 666 175 176 ILE CD1 C 13.852 0.25 1 667 175 176 ILE N N 124.647 0.15 1 668 176 177 LYS H H 8.327 0.03 1 669 176 177 LYS CA C 54.890 0.25 1 670 176 177 LYS N N 126.563 0.15 1 671 177 178 TYR H H 8.564 0.03 1 672 177 178 TYR CA C 55.658 0.25 1 673 177 178 TYR N N 116.754 0.15 1 674 178 179 LYS H H 8.336 0.03 1 675 178 179 LYS CA C 54.033 0.25 1 676 178 179 LYS N N 116.332 0.15 1 677 179 180 PHE H H 9.063 0.03 1 678 179 180 PHE CA C 56.698 0.25 1 679 179 180 PHE N N 122.837 0.15 1 680 180 181 GLU H H 9.388 0.03 1 681 180 181 GLU CA C 54.625 0.25 1 682 180 181 GLU N N 122.608 0.15 1 683 181 182 VAL H H 8.467 0.03 1 684 181 182 VAL HG1 H -0.274 0.03 2 685 181 182 VAL HG2 H 0.551 0.03 2 686 181 182 VAL CA C 61.220 0.25 1 687 181 182 VAL CG1 C 19.927 0.25 1 688 181 182 VAL CG2 C 21.178 0.25 1 689 181 182 VAL N N 122.995 0.15 1 690 182 183 TYR H H 9.212 0.03 1 691 182 183 TYR CA C 55.472 0.25 1 692 182 183 TYR N N 122.942 0.15 1 693 183 184 GLU H H 9.247 0.03 1 694 183 184 GLU CA C 54.944 0.25 1 695 183 184 GLU N N 119.725 0.15 1 696 184 185 LYS H H 8.608 0.03 1 697 184 185 LYS CA C 56.000 0.25 1 698 184 185 LYS N N 126.581 0.15 1 699 185 186 ASN H H 8.687 0.03 1 700 185 186 ASN CA C 53.525 0.25 1 701 185 186 ASN N N 123.346 0.15 1 702 186 187 ASP H H 7.872 0.03 1 703 186 187 ASP CA C 55.621 0.25 1 704 186 187 ASP N N 126.440 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 1.57 . . 0.26 2 3JCGN 2 VAL CG2 2 VAL N 0.43 . . 0.44 3 3JCGN 8 ILE CG2 8 ILE N 1.63 . . 1.52 4 3JCGN 9 VAL CG1 9 VAL N 0.61 . . 0.59 5 3JCGN 9 VAL CG2 9 VAL N 2.18 . . 0.31 6 3JCGN 11 VAL CG1 11 VAL N 0.61 . . 0.45 7 3JCGN 11 VAL CG2 11 VAL N 0.80 . . 0.74 8 3JCGN 17 ILE CG2 17 ILE N 1.20 . . 0.12 9 3JCGN 32 PHE CG 32 PHE N 2.64 . . 0.73 10 3JCGN 34 TYR CG 34 TYR N 2.63 . . 0.47 11 3JCGN 35 PHE CG 35 PHE N 3.35 . . 0.05 12 3JCGN 40 THR CG2 40 THR N 1.14 . . 0.23 13 3JCGN 41 THR CG2 41 THR N 1.11 . . 1.15 14 3JCGN 44 VAL CG1 44 VAL N 1.62 . . 0.08 15 3JCGN 44 VAL CG2 44 VAL N 0.96 . . 0.24 16 3JCGN 51 VAL CG1 51 VAL N 0.99 . . 1.16 17 3JCGN 51 VAL CG2 51 VAL N 0.85 . . 1.47 18 3JCGN 52 ILE CG2 52 ILE N 2.05 . . 0.57 19 3JCGN 58 TRP CG 58 TRP N 2.07 . . 0.12 20 3JCGN 59 PHE CG 59 PHE N 0.76 . . 0.69 21 3JCGN 61 ILE CG2 61 ILE N 2.22 . . 1.32 22 3JCGN 72 ILE CG2 72 ILE N 1.98 . . 1.12 23 3JCGN 75 VAL CG1 75 VAL N 1.94 . . 0.04 24 3JCGN 75 VAL CG2 75 VAL N 0.00 . . 0.00 25 3JCGN 88 HIS CG 88 HIS N 0.47 . . 0.81 26 3JCGN 89 PHE CG 89 PHE N 1.07 . . 0.35 27 3JCGN 101 THR CG2 101 THR N 1.25 . . 0.40 28 3JCGN 110 VAL CG1 110 VAL N 1.23 . . 0.53 29 3JCGN 110 VAL CG2 110 VAL N 0.49 . . 0.84 30 3JCGN 113 VAL CG1 113 VAL N 1.28 . . 1.14 31 3JCGN 113 VAL CG2 113 VAL N 0.51 . . 0.89 32 3JCGN 114 TRP CG 114 TRP N 0.36 . . 0.62 33 3JCGN 115 ILE CG2 115 ILE N 1.43 . . 0.33 34 3JCGN 116 VAL CG1 116 VAL N 1.21 . . 0.48 35 3JCGN 116 VAL CG2 116 VAL N 0.45 . . 0.78 36 3JCGN 121 VAL CG1 121 VAL N 2.15 . . 0.41 37 3JCGN 121 VAL CG2 121 VAL N 0.41 . . 0.71 38 3JCGN 122 TYR CG 122 TYR N 0.86 . . 0.74 39 3JCGN 128 HIS CG 128 HIS N 3.00 . . 0.27 40 3JCGN 135 PHE CG 135 PHE N 1.01 . . 0.88 41 3JCGN 136 VAL CG1 136 VAL N 1.69 . . 0.59 42 3JCGN 136 VAL CG2 136 VAL N 1.09 . . 1.10 43 3JCGN 139 ILE CG2 139 ILE N 1.65 . . 0.66 44 3JCGN 143 PHE CG 143 PHE N 0.79 . . 0.70 45 3JCGN 147 THR CG2 147 THR N 1.65 . . 0.33 46 3JCGN 148 PHE CG 148 PHE N 1.17 . . 1.35 47 3JCGN 149 PHE CG 149 PHE N 3.00 . . 0.21 48 3JCGN 152 ILE CG2 152 ILE N 2.34 . . 0.24 49 3JCGN 157 TYR CG 157 TYR N 0.25 . . 0.44 50 3JCGN 163 TYR CG 163 TYR N 2.25 . . 0.29 51 3JCGN 166 VAL CG1 166 VAL N 1.49 . . 0.29 52 3JCGN 166 VAL CG2 166 VAL N 0.73 . . 0.73 53 3JCGN 170 VAL CG1 170 VAL N 1.85 . . 0.23 54 3JCGN 176 ILE CG2 176 ILE N 1.98 . . 0.11 55 3JCGN 178 TYR CG 178 TYR N 0.70 . . 0.63 56 3JCGN 180 PHE CG 180 PHE N 0.94 . . 0.35 57 3JCGN 182 VAL CG1 182 VAL N 1.30 . . 0.72 58 3JCGN 182 VAL CG2 182 VAL N 0.43 . . 0.74 59 3JCGN 183 TYR CG 183 TYR N 0.69 . . 0.60 stop_ save_