data_18391 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the R3H domain from human Smubp-2 in complex with 2'-deoxyguanosine-5'-monophosphate ; _BMRB_accession_number 18391 _BMRB_flat_file_name bmr18391.str _Entry_type original _Submission_date 2012-04-12 _Accession_date 2012-04-12 _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 Jaudzems Kristaps . . 2 Zhulenkovs Dmitry . . 3 Otting Gottfried . . 4 Liepinsh Edvards . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 795 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-10-22 original author . stop_ _Original_release_date 2012-10-22 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Basis for 5'-End-Specific Recognition of Single-Stranded DNA by the R3H Domain from Human Smubp-2' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22999958 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jaudzems Kristaps . . 2 Jia Xinying . . 3 Yagi Hiromasa . . 4 Zhulenkovs Dmitry . . 5 Graham Bim . . 6 Otting Gottfried . . 7 Liepinsh Edvards . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 12 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 760 _Page_last 767 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'R3H domain from human Smubp-2 in complex with 2'-deoxyguanosine-5'-monophosphate' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Smubp2_R3H $Smubp2_R3H 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE $entity_DGP 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_Smubp2_R3H _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Smubp2_R3H _Molecular_mass 8359.341 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; MGSLNGGSPEGVESQDGVDH FRAMIVEFMASKKMQLEFPP SLNSHDRLRVHQIAEEHGLR HDSSGEGKRRFITVSKRAGS HHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 709 MET 2 710 GLY 3 711 SER 4 712 LEU 5 713 ASN 6 714 GLY 7 715 GLY 8 716 SER 9 717 PRO 10 718 GLU 11 719 GLY 12 720 VAL 13 721 GLU 14 722 SER 15 723 GLN 16 724 ASP 17 725 GLY 18 726 VAL 19 727 ASP 20 728 HIS 21 729 PHE 22 730 ARG 23 731 ALA 24 732 MET 25 733 ILE 26 734 VAL 27 735 GLU 28 736 PHE 29 737 MET 30 738 ALA 31 739 SER 32 740 LYS 33 741 LYS 34 742 MET 35 743 GLN 36 744 LEU 37 745 GLU 38 746 PHE 39 747 PRO 40 748 PRO 41 749 SER 42 750 LEU 43 751 ASN 44 752 SER 45 753 HIS 46 754 ASP 47 755 ARG 48 756 LEU 49 757 ARG 50 758 VAL 51 759 HIS 52 760 GLN 53 761 ILE 54 762 ALA 55 763 GLU 56 764 GLU 57 765 HIS 58 766 GLY 59 767 LEU 60 768 ARG 61 769 HIS 62 770 ASP 63 771 SER 64 772 SER 65 773 GLY 66 774 GLU 67 775 GLY 68 776 LYS 69 777 ARG 70 778 ARG 71 779 PHE 72 780 ILE 73 781 THR 74 782 VAL 75 783 SER 76 784 LYS 77 785 ARG 78 786 ALA 79 787 GLY 80 788 SER 81 789 HIS 82 790 HIS 83 791 HIS 84 792 HIS 85 793 HIS 86 794 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 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 1MSZ "Solution Structure Of The R3h Domain From Human Smubp-2" 100.00 86 100.00 100.00 1.34e-53 PDB 2LRR "Solution Structure Of The R3h Domain From Human Smubp-2 In Complex With 2'-Deoxyguanosine-5'-Monophosphate" 100.00 86 100.00 100.00 1.34e-53 DBJ BAD92039 "immunoglobulin mu binding protein 2 variant [Homo sapiens]" 88.37 629 100.00 100.00 2.52e-43 DBJ BAG35460 "unnamed protein product [Homo sapiens]" 88.37 993 100.00 100.00 6.36e-43 GB AAA53082 "DNA-binding protein [Homo sapiens]" 88.37 993 100.00 100.00 6.49e-43 GB AAA58611 "glial factor-1, partial [Homo sapiens]" 88.37 376 100.00 100.00 2.82e-44 GB AAA70430 "DNA helicase [Homo sapiens]" 88.37 993 100.00 100.00 6.36e-43 GB AAH00290 "IGHMBP2 protein, partial [Homo sapiens]" 88.37 868 100.00 100.00 4.68e-43 GB AAH25299 "IGHMBP2 protein, partial [Homo sapiens]" 88.37 868 100.00 100.00 4.68e-43 REF NP_002171 "DNA-binding protein SMUBP-2 [Homo sapiens]" 88.37 993 100.00 100.00 6.36e-43 REF XP_002821469 "PREDICTED: DNA-binding protein SMUBP-2, partial [Pongo abelii]" 88.37 780 98.68 98.68 5.33e-42 REF XP_003274011 "PREDICTED: DNA-binding protein SMUBP-2 [Nomascus leucogenys]" 88.37 1002 100.00 100.00 7.61e-43 REF XP_003828806 "PREDICTED: DNA-binding protein SMUBP-2 [Pan paniscus]" 88.37 1001 100.00 100.00 7.37e-43 REF XP_004051731 "PREDICTED: DNA-binding protein SMUBP-2 [Gorilla gorilla gorilla]" 88.37 997 98.68 100.00 2.49e-42 SP P38935 "RecName: Full=DNA-binding protein SMUBP-2; AltName: Full=ATP-dependent helicase IGHMBP2; AltName: Full=Glial factor 1; Short=GF" 88.37 993 100.00 100.00 6.36e-43 stop_ save_ ############# # Ligands # ############# save_DGP _Saveframe_category ligand _Mol_type "non-polymer (DNA LINKING)" _Name_common 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE _BMRB_code DGP _PDB_code DGP _Molecular_mass 347.221 _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 P P P . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? OP3 OP3 O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? H2'' H2'' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN1 HN1 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 DOUB P OP1 ? ? SING P OP2 ? ? SING P OP3 ? ? SING P O5' ? ? SING OP2 HOP2 ? ? SING OP3 HOP3 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING C2' H2'' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? DOUB C6 O6 ? ? SING C6 N1 ? ? SING N1 C2 ? ? SING N1 HN1 ? ? SING C2 N2 ? ? DOUB C2 N3 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING N3 C4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Smubp2_R3H Human 9606 Eukaryota Metazoa Homo sapiens smubp-2 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 $Smubp2_R3H 'recombinant technology' . Escherichia coli M15 pQE60 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 $Smubp2_R3H 0.9 mM '[U-99% 15N]' $entity_DGP 5.5 mM 'natural abundance' D2O 5 % '[U-100% 2H]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.03 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.1b loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.12 0.02 M pH 6.3 0.1 pH pressure 1 . atm temperature 298 0.2 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 water H 1 protons ppm 4.77 internal direct . . . 1 water N 15 protons ppm 4.77 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details 'Assignments from 2D spectra' loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' 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 Smubp2_R3H _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 1 718 10 GLU HA H 4.245 0.020 1 2 719 11 GLY H H 8.382 0.020 1 3 719 11 GLY HA2 H 3.950 0.020 1 4 719 11 GLY HA3 H 3.950 0.020 1 5 720 12 VAL H H 7.911 0.020 1 6 720 12 VAL HA H 4.116 0.020 1 7 720 12 VAL HB H 2.064 0.020 1 8 720 12 VAL HG1 H 0.886 0.020 1 9 720 12 VAL HG2 H 0.886 0.020 1 10 721 13 GLU H H 8.593 0.020 1 11 721 13 GLU HA H 4.292 0.020 1 12 721 13 GLU HB2 H 1.913 0.020 2 13 721 13 GLU HB3 H 2.046 0.020 2 14 721 13 GLU HG2 H 2.260 0.020 1 15 721 13 GLU HG3 H 2.260 0.020 1 16 722 14 SER H H 8.368 0.020 1 17 722 14 SER HA H 4.420 0.020 1 18 722 14 SER HB2 H 3.883 0.020 1 19 722 14 SER HB3 H 3.883 0.020 1 20 723 15 GLN H H 8.493 0.020 1 21 723 15 GLN HA H 4.333 0.020 1 22 723 15 GLN HB2 H 1.947 0.020 2 23 723 15 GLN HB3 H 2.112 0.020 2 24 723 15 GLN HG2 H 2.332 0.020 1 25 723 15 GLN HG3 H 2.332 0.020 1 26 723 15 GLN HE21 H 7.535 0.020 1 27 723 15 GLN HE22 H 6.822 0.020 1 28 724 16 ASP H H 8.320 0.020 1 29 724 16 ASP HA H 4.550 0.020 1 30 724 16 ASP HB2 H 2.651 0.020 1 31 724 16 ASP HB3 H 2.651 0.020 1 32 725 17 GLY H H 8.355 0.020 1 33 725 17 GLY HA2 H 3.897 0.020 1 34 725 17 GLY HA3 H 3.897 0.020 1 35 726 18 VAL H H 7.956 0.020 1 36 726 18 VAL HA H 3.890 0.020 1 37 726 18 VAL HB H 2.024 0.020 1 38 726 18 VAL HG1 H 0.842 0.020 2 39 726 18 VAL HG2 H 0.921 0.020 2 40 727 19 ASP H H 8.392 0.020 1 41 727 19 ASP HA H 4.523 0.020 1 42 727 19 ASP HB2 H 2.570 0.020 2 43 727 19 ASP HB3 H 2.759 0.020 2 44 728 20 HIS HA H 4.383 0.020 1 45 728 20 HIS HB2 H 2.917 0.020 1 46 728 20 HIS HB3 H 2.917 0.020 1 47 728 20 HIS HD2 H 6.622 0.020 1 48 728 20 HIS HE1 H 7.765 0.020 1 49 729 21 PHE H H 7.840 0.020 1 50 729 21 PHE HA H 4.598 0.020 1 51 729 21 PHE HB2 H 2.916 0.020 1 52 729 21 PHE HB3 H 2.916 0.020 1 53 729 21 PHE HD1 H 7.122 0.020 1 54 729 21 PHE HD2 H 7.122 0.020 1 55 729 21 PHE HE1 H 7.379 0.020 1 56 729 21 PHE HE2 H 7.379 0.020 1 57 729 21 PHE HZ H 7.209 0.020 1 58 730 22 ARG H H 8.280 0.020 1 59 730 22 ARG HA H 3.839 0.020 1 60 730 22 ARG HB2 H 1.905 0.020 1 61 730 22 ARG HB3 H 1.905 0.020 1 62 730 22 ARG HG2 H 1.618 0.020 1 63 730 22 ARG HG3 H 1.618 0.020 1 64 730 22 ARG HD2 H 3.217 0.020 2 65 730 22 ARG HD3 H 3.388 0.020 2 66 731 23 ALA H H 7.993 0.020 1 67 731 23 ALA HA H 4.059 0.020 1 68 731 23 ALA HB H 1.474 0.020 1 69 732 24 MET H H 8.044 0.020 1 70 732 24 MET HA H 4.079 0.020 1 71 732 24 MET HB2 H 2.010 0.020 2 72 732 24 MET HB3 H 2.352 0.020 2 73 732 24 MET HG2 H 2.462 0.020 2 74 732 24 MET HG3 H 2.623 0.020 2 75 732 24 MET HE H 1.802 0.020 1 76 733 25 ILE H H 8.043 0.020 1 77 733 25 ILE HA H 3.736 0.020 1 78 733 25 ILE HB H 1.998 0.020 1 79 733 25 ILE HG12 H 1.146 0.020 2 80 733 25 ILE HG13 H 1.872 0.020 2 81 733 25 ILE HG2 H 0.597 0.020 1 82 733 25 ILE HD1 H 0.819 0.020 1 83 734 26 VAL H H 8.786 0.020 1 84 734 26 VAL HA H 3.517 0.020 1 85 734 26 VAL HB H 2.098 0.020 1 86 734 26 VAL HG1 H 0.915 0.020 2 87 734 26 VAL HG2 H 0.995 0.020 2 88 735 27 GLU H H 8.027 0.020 1 89 735 27 GLU HA H 4.061 0.020 1 90 735 27 GLU HB2 H 2.085 0.020 1 91 735 27 GLU HB3 H 2.085 0.020 1 92 735 27 GLU HG2 H 2.210 0.020 2 93 735 27 GLU HG3 H 2.360 0.020 2 94 736 28 PHE H H 7.952 0.020 1 95 736 28 PHE HA H 4.473 0.020 1 96 736 28 PHE HB2 H 3.359 0.020 1 97 736 28 PHE HB3 H 3.359 0.020 1 98 736 28 PHE HD1 H 7.007 0.020 1 99 736 28 PHE HD2 H 7.007 0.020 1 100 736 28 PHE HE1 H 6.821 0.020 1 101 736 28 PHE HE2 H 6.821 0.020 1 102 736 28 PHE HZ H 6.932 0.020 1 103 737 29 MET H H 8.768 0.020 1 104 737 29 MET HA H 3.483 0.020 1 105 737 29 MET HB2 H 2.119 0.020 2 106 737 29 MET HB3 H 2.184 0.020 2 107 737 29 MET HG2 H 2.385 0.020 2 108 737 29 MET HG3 H 2.733 0.020 2 109 737 29 MET HE H 2.033 0.020 1 110 738 30 ALA H H 7.098 0.020 1 111 738 30 ALA HA H 4.284 0.020 1 112 738 30 ALA HB H 1.447 0.020 1 113 739 31 SER H H 7.439 0.020 1 114 739 31 SER HA H 4.575 0.020 1 115 739 31 SER HB2 H 4.161 0.020 2 116 739 31 SER HB3 H 4.198 0.020 2 117 740 32 LYS H H 8.507 0.020 1 118 740 32 LYS HA H 4.305 0.020 1 119 740 32 LYS HB2 H 1.670 0.020 1 120 741 33 LYS H H 8.004 0.020 1 121 741 33 LYS HA H 4.216 0.020 1 122 741 33 LYS HB2 H 1.917 0.020 2 123 741 33 LYS HB3 H 2.071 0.020 2 124 741 33 LYS HG2 H 1.603 0.020 2 125 741 33 LYS HG3 H 1.646 0.020 2 126 741 33 LYS HD2 H 1.841 0.020 1 127 741 33 LYS HD3 H 1.841 0.020 1 128 741 33 LYS HE2 H 3.096 0.020 1 129 741 33 LYS HE3 H 3.096 0.020 1 130 742 34 MET H H 8.722 0.020 1 131 742 34 MET HA H 4.796 0.020 1 132 742 34 MET HB2 H 2.052 0.020 2 133 742 34 MET HB3 H 2.215 0.020 2 134 742 34 MET HG2 H 2.493 0.020 2 135 742 34 MET HG3 H 2.764 0.020 2 136 742 34 MET HE H 1.966 0.020 1 137 743 35 GLN H H 7.843 0.020 1 138 743 35 GLN HA H 5.196 0.020 1 139 743 35 GLN HB2 H 1.900 0.020 2 140 743 35 GLN HB3 H 1.960 0.020 2 141 743 35 GLN HG2 H 2.182 0.020 2 142 743 35 GLN HG3 H 2.295 0.020 2 143 743 35 GLN HE21 H 7.625 0.020 1 144 743 35 GLN HE22 H 6.865 0.020 1 145 744 36 LEU H H 8.894 0.020 1 146 744 36 LEU HA H 4.205 0.020 1 147 744 36 LEU HB2 H -0.040 0.020 2 148 744 36 LEU HB3 H 0.705 0.020 2 149 744 36 LEU HG H 0.640 0.020 1 150 744 36 LEU HD1 H 0.196 0.020 2 151 744 36 LEU HD2 H 0.437 0.020 2 152 745 37 GLU H H 8.589 0.020 1 153 745 37 GLU HA H 4.747 0.020 1 154 745 37 GLU HB2 H 1.796 0.020 2 155 745 37 GLU HB3 H 1.901 0.020 2 156 745 37 GLU HG2 H 2.238 0.020 2 157 745 37 GLU HG3 H 2.319 0.020 2 158 746 38 PHE H H 8.893 0.020 1 159 746 38 PHE HA H 4.439 0.020 1 160 746 38 PHE HB2 H 2.886 0.020 2 161 746 38 PHE HB3 H 3.388 0.020 2 162 746 38 PHE HD1 H 7.142 0.020 1 163 746 38 PHE HD2 H 7.142 0.020 1 164 746 38 PHE HE1 H 7.078 0.020 1 165 746 38 PHE HE2 H 7.078 0.020 1 166 746 38 PHE HZ H 6.865 0.020 1 167 747 39 PRO HA H 4.728 0.020 1 168 747 39 PRO HB2 H 2.118 0.020 2 169 747 39 PRO HB3 H 2.412 0.020 2 170 747 39 PRO HG2 H 1.959 0.020 2 171 747 39 PRO HG3 H 2.118 0.020 2 172 747 39 PRO HD2 H 3.754 0.020 2 173 747 39 PRO HD3 H 3.791 0.020 2 174 748 40 PRO HA H 4.809 0.020 1 175 748 40 PRO HB2 H 1.966 0.020 2 176 748 40 PRO HB3 H 2.374 0.020 2 177 748 40 PRO HG2 H 1.960 0.020 2 178 748 40 PRO HG3 H 2.115 0.020 2 179 748 40 PRO HD2 H 3.581 0.020 2 180 748 40 PRO HD3 H 3.765 0.020 2 181 749 41 SER H H 6.979 0.020 1 182 749 41 SER HA H 4.185 0.020 1 183 749 41 SER HB2 H 3.830 0.020 2 184 749 41 SER HB3 H 4.062 0.020 2 185 750 42 LEU H H 7.040 0.020 1 186 750 42 LEU HA H 4.421 0.020 1 187 750 42 LEU HB2 H 1.727 0.020 2 188 750 42 LEU HB3 H 1.819 0.020 2 189 750 42 LEU HG H 1.836 0.020 1 190 750 42 LEU HD1 H 0.286 0.020 2 191 750 42 LEU HD2 H 1.190 0.020 2 192 751 43 ASN H H 9.277 0.020 1 193 751 43 ASN HA H 4.919 0.020 1 194 751 43 ASN HB2 H 2.966 0.020 2 195 751 43 ASN HB3 H 3.333 0.020 2 196 751 43 ASN HD21 H 7.601 0.020 1 197 751 43 ASN HD22 H 7.053 0.020 1 198 752 44 SER H H 8.231 0.020 1 199 752 44 SER HA H 3.754 0.020 1 200 752 44 SER HB2 H 3.853 0.020 2 201 752 44 SER HB3 H 3.890 0.020 2 202 753 45 HIS H H 7.815 0.020 1 203 753 45 HIS HA H 4.322 0.020 1 204 753 45 HIS HB2 H 3.187 0.020 1 205 753 45 HIS HB3 H 3.187 0.020 1 206 753 45 HIS HD2 H 7.075 0.020 1 207 753 45 HIS HE1 H 7.847 0.020 1 208 754 46 ASP H H 8.315 0.020 1 209 754 46 ASP HA H 4.296 0.020 1 210 754 46 ASP HB2 H 2.480 0.020 2 211 754 46 ASP HB3 H 2.987 0.020 2 212 755 47 ARG H H 8.232 0.020 1 213 755 47 ARG HA H 3.246 0.020 1 214 755 47 ARG HB2 H 1.730 0.020 2 215 755 47 ARG HB3 H 1.967 0.020 2 216 755 47 ARG HG2 H 0.665 0.020 2 217 755 47 ARG HG3 H 1.284 0.020 2 218 755 47 ARG HD2 H 2.975 0.020 1 219 755 47 ARG HD3 H 2.975 0.020 1 220 755 47 ARG HE H 8.356 0.020 1 221 756 48 LEU H H 8.074 0.020 1 222 756 48 LEU HA H 4.036 0.020 1 223 756 48 LEU HB2 H 1.710 0.020 2 224 756 48 LEU HB3 H 2.206 0.020 2 225 756 48 LEU HG H 1.502 0.020 1 226 756 48 LEU HD1 H 0.889 0.020 2 227 756 48 LEU HD2 H 1.165 0.020 2 228 757 49 ARG H H 7.394 0.020 1 229 757 49 ARG HA H 3.993 0.020 1 230 757 49 ARG HB2 H 1.855 0.020 2 231 757 49 ARG HB3 H 2.101 0.020 2 232 757 49 ARG HG2 H 1.734 0.020 2 233 757 49 ARG HG3 H 1.820 0.020 2 234 757 49 ARG HD2 H 3.266 0.020 1 235 757 49 ARG HD3 H 3.266 0.020 1 236 758 50 VAL H H 7.573 0.020 1 237 758 50 VAL HA H 2.987 0.020 1 238 758 50 VAL HB H 1.391 0.020 1 239 758 50 VAL HG1 H -0.361 0.020 2 240 758 50 VAL HG2 H 0.000 0.020 2 241 759 51 HIS H H 8.868 0.020 1 242 759 51 HIS HA H 3.360 0.020 1 243 759 51 HIS HB2 H 2.138 0.020 2 244 759 51 HIS HB3 H 3.108 0.020 2 245 759 51 HIS HD2 H 6.109 0.020 1 246 759 51 HIS HE1 H 7.657 0.020 1 247 760 52 GLN H H 8.007 0.020 1 248 760 52 GLN HA H 3.926 0.020 1 249 760 52 GLN HB2 H 1.954 0.020 2 250 760 52 GLN HB3 H 2.394 0.020 2 251 760 52 GLN HG2 H 2.298 0.020 2 252 760 52 GLN HG3 H 2.726 0.020 2 253 760 52 GLN HE21 H 7.549 0.020 1 254 760 52 GLN HE22 H 6.736 0.020 1 255 761 53 ILE H H 8.470 0.020 1 256 761 53 ILE HA H 3.823 0.020 1 257 761 53 ILE HB H 1.561 0.020 1 258 761 53 ILE HG12 H 1.615 0.020 2 259 761 53 ILE HG13 H 1.971 0.020 2 260 761 53 ILE HG2 H 0.985 0.020 1 261 761 53 ILE HD1 H 0.770 0.020 1 262 762 54 ALA H H 8.927 0.020 1 263 762 54 ALA HA H 3.939 0.020 1 264 762 54 ALA HB H 1.230 0.020 1 265 763 55 GLU H H 8.043 0.020 1 266 763 55 GLU HA H 4.177 0.020 1 267 763 55 GLU HB2 H 2.008 0.020 2 268 763 55 GLU HB3 H 2.338 0.020 2 269 763 55 GLU HG2 H 2.296 0.020 2 270 763 55 GLU HG3 H 2.518 0.020 2 271 764 56 GLU H H 7.868 0.020 1 272 764 56 GLU HA H 3.977 0.020 1 273 764 56 GLU HB2 H 2.189 0.020 2 274 764 56 GLU HB3 H 2.053 0.020 2 275 764 56 GLU HG2 H 1.878 0.020 2 276 764 56 GLU HG3 H 2.333 0.020 2 277 765 57 HIS H H 7.443 0.020 1 278 765 57 HIS HA H 4.543 0.020 1 279 765 57 HIS HB2 H 2.696 0.020 2 280 765 57 HIS HB3 H 3.649 0.020 2 281 765 57 HIS HD2 H 7.017 0.020 1 282 765 57 HIS HE1 H 7.550 0.020 1 283 766 58 GLY H H 7.965 0.020 1 284 766 58 GLY HA2 H 4.050 0.020 1 285 766 58 GLY HA3 H 4.050 0.020 1 286 767 59 LEU H H 8.119 0.020 1 287 767 59 LEU HA H 4.652 0.020 1 288 767 59 LEU HB2 H 1.634 0.020 2 289 767 59 LEU HB3 H 1.809 0.020 2 290 767 59 LEU HG H 1.735 0.020 1 291 767 59 LEU HD1 H 0.974 0.020 1 292 767 59 LEU HD2 H 0.974 0.020 1 293 768 60 ARG H H 8.760 0.020 1 294 768 60 ARG HA H 4.454 0.020 1 295 768 60 ARG HB2 H 1.755 0.020 2 296 768 60 ARG HB3 H 1.932 0.020 2 297 768 60 ARG HG2 H 1.604 0.020 2 298 768 60 ARG HG3 H 1.737 0.020 2 299 768 60 ARG HD2 H 3.041 0.020 2 300 768 60 ARG HD3 H 3.176 0.020 2 301 769 61 HIS H H 8.400 0.020 1 302 769 61 HIS HA H 5.175 0.020 1 303 769 61 HIS HB2 H 2.506 0.020 2 304 769 61 HIS HB3 H 2.781 0.020 2 305 769 61 HIS HD2 H 7.622 0.020 1 306 769 61 HIS HE1 H 8.690 0.020 1 307 770 62 ASP H H 8.193 0.020 1 308 770 62 ASP HA H 4.993 0.020 1 309 770 62 ASP HB2 H 2.364 0.020 2 310 770 62 ASP HB3 H 2.525 0.020 2 311 771 63 SER H H 9.533 0.020 1 312 771 63 SER HA H 5.293 0.020 1 313 771 63 SER HB2 H 3.283 0.020 2 314 771 63 SER HB3 H 3.836 0.020 2 315 772 64 SER H H 8.284 0.020 1 316 772 64 SER HA H 4.527 0.020 1 317 772 64 SER HB2 H 3.318 0.020 2 318 772 64 SER HB3 H 3.417 0.020 2 319 773 65 GLY H H 8.304 0.020 1 320 773 65 GLY HA2 H 3.722 0.020 2 321 773 65 GLY HA3 H 4.403 0.020 2 322 774 66 GLU H H 8.163 0.020 1 323 774 66 GLU HA H 4.800 0.020 1 324 774 66 GLU HB2 H 1.837 0.020 2 325 774 66 GLU HB3 H 1.993 0.020 2 326 774 66 GLU HG2 H 2.188 0.020 1 327 774 66 GLU HG3 H 2.188 0.020 1 328 775 67 GLY H H 9.053 0.020 1 329 775 67 GLY HA2 H 3.769 0.020 2 330 775 67 GLY HA3 H 3.945 0.020 2 331 776 68 LYS H H 7.984 0.020 1 332 776 68 LYS HA H 4.446 0.020 1 333 776 68 LYS HB2 H 1.821 0.020 2 334 776 68 LYS HB3 H 1.998 0.020 2 335 776 68 LYS HG2 H 1.517 0.020 1 336 776 68 LYS HG3 H 1.517 0.020 1 337 776 68 LYS HD2 H 1.715 0.020 1 338 776 68 LYS HD3 H 1.715 0.020 1 339 776 68 LYS HE2 H 3.006 0.020 1 340 776 68 LYS HE3 H 3.006 0.020 1 341 777 69 ARG H H 7.913 0.020 1 342 777 69 ARG HA H 4.389 0.020 1 343 777 69 ARG HB2 H 1.992 0.020 2 344 777 69 ARG HB3 H 2.153 0.020 2 345 777 69 ARG HG2 H 1.620 0.020 2 346 777 69 ARG HG3 H 1.714 0.020 2 347 777 69 ARG HD2 H 3.242 0.020 1 348 777 69 ARG HD3 H 3.242 0.020 1 349 778 70 ARG H H 7.121 0.020 1 350 778 70 ARG HA H 4.794 0.020 1 351 778 70 ARG HB2 H 1.019 0.020 2 352 778 70 ARG HB3 H 1.664 0.020 2 353 778 70 ARG HG2 H 0.820 0.020 2 354 778 70 ARG HG3 H 1.309 0.020 2 355 778 70 ARG HD2 H 2.947 0.020 2 356 778 70 ARG HD3 H 3.129 0.020 2 357 778 70 ARG HE H 9.411 0.020 1 358 779 71 PHE H H 8.894 0.020 1 359 779 71 PHE HA H 5.106 0.020 1 360 779 71 PHE HB2 H 2.604 0.020 2 361 779 71 PHE HB3 H 3.382 0.020 2 362 779 71 PHE HD1 H 7.393 0.020 1 363 779 71 PHE HD2 H 7.393 0.020 1 364 779 71 PHE HE1 H 7.148 0.020 1 365 779 71 PHE HE2 H 7.148 0.020 1 366 779 71 PHE HZ H 7.155 0.020 1 367 780 72 ILE H H 8.869 0.020 1 368 780 72 ILE HA H 4.734 0.020 1 369 780 72 ILE HB H 1.167 0.020 1 370 780 72 ILE HG12 H 0.327 0.020 2 371 780 72 ILE HG13 H 1.049 0.020 2 372 780 72 ILE HG2 H 0.513 0.020 1 373 780 72 ILE HD1 H -0.490 0.020 1 374 781 73 THR H H 8.181 0.020 1 375 781 73 THR HA H 5.127 0.020 1 376 781 73 THR HB H 3.844 0.020 1 377 781 73 THR HG2 H 1.018 0.020 1 378 782 74 VAL H H 9.155 0.020 1 379 782 74 VAL HA H 5.297 0.020 1 380 782 74 VAL HB H 1.938 0.020 1 381 782 74 VAL HG1 H 0.748 0.020 2 382 782 74 VAL HG2 H 0.919 0.020 2 383 783 75 SER H H 8.746 0.020 1 384 783 75 SER HA H 5.507 0.020 1 385 783 75 SER HB2 H 3.845 0.020 2 386 783 75 SER HB3 H 3.936 0.020 2 387 784 76 LYS H H 8.275 0.020 1 388 784 76 LYS HA H 4.519 0.020 1 389 784 76 LYS HB2 H 1.753 0.020 2 390 784 76 LYS HB3 H 1.979 0.020 2 391 784 76 LYS HG2 H 1.257 0.020 2 392 784 76 LYS HG3 H 1.343 0.020 2 393 784 76 LYS HD2 H 1.625 0.020 1 394 784 76 LYS HD3 H 1.625 0.020 1 395 784 76 LYS HE2 H 2.956 0.020 1 396 784 76 LYS HE3 H 2.956 0.020 1 397 785 77 ARG H H 9.036 0.020 1 398 785 77 ARG HA H 4.310 0.020 1 399 785 77 ARG HB2 H 1.742 0.020 2 400 785 77 ARG HB3 H 1.855 0.020 2 401 785 77 ARG HG2 H 1.611 0.020 1 402 785 77 ARG HG3 H 1.611 0.020 1 403 785 77 ARG HD2 H 3.189 0.020 1 404 785 77 ARG HD3 H 3.189 0.020 1 405 786 78 ALA H H 8.484 0.020 1 406 786 78 ALA HA H 4.297 0.020 1 407 786 78 ALA HB H 1.379 0.020 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details 'Assignments from 3D spectra' loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' 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 Smubp2_R3H _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 1 717 9 PRO HA H 4.420 0.020 1 2 718 10 GLU H H 8.492 0.020 1 3 718 10 GLU HA H 4.247 0.020 1 4 718 10 GLU HB2 H 1.912 0.020 2 5 718 10 GLU HB3 H 2.027 0.020 2 6 718 10 GLU HG2 H 2.257 0.020 1 7 718 10 GLU HG3 H 2.257 0.020 1 8 718 10 GLU N N 120.706 0.3 1 9 719 11 GLY H H 8.375 0.020 1 10 719 11 GLY HA2 H 3.952 0.020 1 11 719 11 GLY HA3 H 3.952 0.020 1 12 719 11 GLY N N 110.152 0.3 1 13 720 12 VAL H H 7.912 0.020 1 14 720 12 VAL HA H 4.114 0.020 1 15 720 12 VAL HB H 2.062 0.020 1 16 720 12 VAL HG1 H 0.889 0.020 1 17 720 12 VAL HG2 H 0.889 0.020 1 18 720 12 VAL N N 119.024 0.3 1 19 721 13 GLU H H 8.593 0.020 1 20 721 13 GLU HA H 4.293 0.020 1 21 721 13 GLU HB2 H 1.921 0.020 2 22 721 13 GLU HB3 H 2.037 0.020 2 23 721 13 GLU HG2 H 2.254 0.020 1 24 721 13 GLU HG3 H 2.254 0.020 1 25 721 13 GLU N N 124.464 0.3 1 26 722 14 SER H H 8.374 0.020 1 27 722 14 SER HA H 4.416 0.020 1 28 722 14 SER HB2 H 3.858 0.020 1 29 722 14 SER HB3 H 3.858 0.020 1 30 722 14 SER N N 117.152 0.3 1 31 723 15 GLN H H 8.536 0.020 1 32 723 15 GLN HA H 4.328 0.020 1 33 723 15 GLN HB2 H 1.949 0.020 2 34 723 15 GLN HB3 H 2.118 0.020 2 35 723 15 GLN HG2 H 2.332 0.020 1 36 723 15 GLN HG3 H 2.332 0.020 1 37 723 15 GLN HE21 H 7.534 0.020 1 38 723 15 GLN HE22 H 6.821 0.020 1 39 723 15 GLN N N 122.755 0.3 1 40 723 15 GLN NE2 N 112.636 0.3 1 41 724 16 ASP H H 8.327 0.020 1 42 724 16 ASP HA H 4.541 0.020 1 43 724 16 ASP HB2 H 2.650 0.020 1 44 724 16 ASP HB3 H 2.650 0.020 1 45 724 16 ASP N N 121.003 0.3 1 46 725 17 GLY H H 8.347 0.020 1 47 725 17 GLY HA2 H 3.879 0.020 1 48 725 17 GLY HA3 H 3.879 0.020 1 49 725 17 GLY N N 109.622 0.3 1 50 726 18 VAL H H 7.950 0.020 1 51 726 18 VAL HA H 3.866 0.020 1 52 726 18 VAL HB H 2.027 0.020 1 53 726 18 VAL HG1 H 0.851 0.020 2 54 726 18 VAL HG2 H 0.930 0.020 2 55 726 18 VAL N N 119.651 0.3 1 56 727 19 ASP H H 8.390 0.020 1 57 727 19 ASP HA H 4.506 0.020 1 58 727 19 ASP HB2 H 2.561 0.020 2 59 727 19 ASP HB3 H 2.740 0.020 2 60 727 19 ASP N N 122.967 0.3 1 61 728 20 HIS HA H 4.397 0.020 1 62 729 21 PHE H H 7.882 0.020 1 63 729 21 PHE HA H 4.597 0.020 1 64 729 21 PHE HB2 H 2.928 0.020 1 65 729 21 PHE HB3 H 2.928 0.020 1 66 729 21 PHE HD1 H 7.120 0.020 1 67 729 21 PHE HD2 H 7.120 0.020 1 68 729 21 PHE HE1 H 7.378 0.020 1 69 729 21 PHE HE2 H 7.378 0.020 1 70 729 21 PHE HZ H 7.208 0.020 1 71 729 21 PHE N N 118.642 0.3 1 72 730 22 ARG H H 8.332 0.020 1 73 730 22 ARG HA H 3.842 0.020 1 74 730 22 ARG HB2 H 1.908 0.020 1 75 730 22 ARG HB3 H 1.908 0.020 1 76 730 22 ARG HG2 H 1.619 0.020 1 77 730 22 ARG HG3 H 1.619 0.020 1 78 730 22 ARG HD3 H 3.376 0.020 1 79 730 22 ARG N N 119.988 0.3 1 80 731 23 ALA H H 7.988 0.020 1 81 731 23 ALA HA H 4.062 0.020 1 82 731 23 ALA HB H 1.475 0.020 1 83 731 23 ALA N N 120.596 0.3 1 84 732 24 MET H H 8.037 0.020 1 85 732 24 MET HA H 4.076 0.020 1 86 732 24 MET HB2 H 2.011 0.020 2 87 732 24 MET HB3 H 2.338 0.020 2 88 732 24 MET HG2 H 2.457 0.020 2 89 732 24 MET HG3 H 2.602 0.020 2 90 732 24 MET HE H 1.792 0.020 1 91 732 24 MET N N 116.747 0.3 1 92 733 25 ILE H H 8.038 0.020 1 93 733 25 ILE HA H 3.739 0.020 1 94 733 25 ILE HB H 1.997 0.020 1 95 733 25 ILE HG12 H 1.149 0.020 2 96 733 25 ILE HG13 H 1.872 0.020 2 97 733 25 ILE HG2 H 0.601 0.020 1 98 733 25 ILE HD1 H 0.818 0.020 1 99 733 25 ILE N N 121.929 0.3 1 100 734 26 VAL H H 8.778 0.020 1 101 734 26 VAL HA H 3.525 0.020 1 102 734 26 VAL HB H 2.097 0.020 1 103 734 26 VAL HG1 H 0.916 0.020 2 104 734 26 VAL HG2 H 0.995 0.020 2 105 734 26 VAL N N 123.165 0.3 1 106 735 27 GLU H H 8.025 0.020 1 107 735 27 GLU HA H 4.057 0.020 1 108 735 27 GLU HB2 H 2.082 0.020 1 109 735 27 GLU HB3 H 2.082 0.020 1 110 735 27 GLU HG2 H 2.204 0.020 2 111 735 27 GLU HG3 H 2.352 0.020 2 112 735 27 GLU N N 120.978 0.3 1 113 736 28 PHE H H 7.956 0.020 1 114 736 28 PHE HA H 4.477 0.020 1 115 736 28 PHE HB2 H 3.355 0.020 1 116 736 28 PHE HB3 H 3.355 0.020 1 117 736 28 PHE HD1 H 7.009 0.020 1 118 736 28 PHE HD2 H 7.009 0.020 1 119 736 28 PHE HE1 H 6.824 0.020 1 120 736 28 PHE HE2 H 6.824 0.020 1 121 736 28 PHE HZ H 6.936 0.020 1 122 736 28 PHE N N 121.002 0.3 1 123 737 29 MET H H 8.765 0.020 1 124 737 29 MET HA H 3.495 0.020 1 125 737 29 MET HB2 H 2.141 0.020 2 126 737 29 MET HB3 H 2.179 0.020 2 127 737 29 MET HG2 H 2.403 0.020 2 128 737 29 MET HG3 H 2.743 0.020 2 129 737 29 MET HE H 2.055 0.020 1 130 737 29 MET N N 122.136 0.3 1 131 738 30 ALA H H 7.099 0.020 1 132 738 30 ALA HA H 4.292 0.020 1 133 738 30 ALA HB H 1.451 0.020 1 134 738 30 ALA N N 119.069 0.3 1 135 739 31 SER H H 7.442 0.020 1 136 739 31 SER HA H 4.579 0.020 1 137 739 31 SER HB2 H 4.161 0.020 2 138 739 31 SER HB3 H 4.201 0.020 2 139 739 31 SER N N 116.297 0.3 1 140 740 32 LYS H H 8.507 0.020 1 141 740 32 LYS HA H 4.334 0.020 1 142 740 32 LYS HB3 H 1.670 0.020 1 143 740 32 LYS N N 116.776 0.3 1 144 741 33 LYS H H 8.007 0.020 1 145 741 33 LYS HA H 4.223 0.020 1 146 741 33 LYS HB2 H 1.920 0.020 2 147 741 33 LYS HB3 H 2.069 0.020 2 148 741 33 LYS HG2 H 1.607 0.020 2 149 741 33 LYS HG3 H 1.644 0.020 2 150 741 33 LYS N N 119.817 0.3 1 151 742 34 MET H H 8.719 0.020 1 152 742 34 MET HA H 4.809 0.020 1 153 742 34 MET HB2 H 2.066 0.020 2 154 742 34 MET HB3 H 2.233 0.020 2 155 742 34 MET HG2 H 2.497 0.020 1 156 742 34 MET N N 117.467 0.3 1 157 743 35 GLN H H 7.841 0.020 1 158 743 35 GLN HA H 5.199 0.020 1 159 743 35 GLN HB2 H 1.898 0.020 2 160 743 35 GLN HB3 H 1.959 0.020 2 161 743 35 GLN HG2 H 2.190 0.020 2 162 743 35 GLN HG3 H 2.295 0.020 2 163 743 35 GLN HE21 H 7.622 0.020 1 164 743 35 GLN HE22 H 6.863 0.020 1 165 743 35 GLN N N 116.845 0.3 1 166 743 35 GLN NE2 N 112.488 0.3 1 167 744 36 LEU H H 8.897 0.020 1 168 744 36 LEU HA H 4.207 0.020 1 169 744 36 LEU HB2 H -0.036 0.020 2 170 744 36 LEU HB3 H 0.708 0.020 2 171 744 36 LEU HG H 0.641 0.020 1 172 744 36 LEU HD1 H 0.196 0.020 2 173 744 36 LEU HD2 H 0.436 0.020 2 174 744 36 LEU N N 125.791 0.3 1 175 745 37 GLU H H 8.588 0.020 1 176 745 37 GLU HA H 4.744 0.020 1 177 745 37 GLU HB2 H 1.796 0.020 2 178 745 37 GLU HB3 H 1.903 0.020 2 179 745 37 GLU HG2 H 2.237 0.020 2 180 745 37 GLU HG3 H 2.308 0.020 2 181 745 37 GLU N N 126.813 0.3 1 182 746 38 PHE H H 8.894 0.020 1 183 746 38 PHE HA H 4.434 0.020 1 184 746 38 PHE HB2 H 2.886 0.020 2 185 746 38 PHE HB3 H 3.389 0.020 2 186 746 38 PHE HD1 H 7.138 0.020 1 187 746 38 PHE HD2 H 7.138 0.020 1 188 746 38 PHE HE1 H 7.081 0.020 1 189 746 38 PHE HE2 H 7.081 0.020 1 190 746 38 PHE HZ H 6.867 0.020 1 191 746 38 PHE N N 125.259 0.3 1 192 747 39 PRO HA H 4.725 0.020 1 193 747 39 PRO HB2 H 2.116 0.020 2 194 747 39 PRO HB3 H 2.412 0.020 2 195 747 39 PRO HG2 H 1.962 0.020 1 196 747 39 PRO HD2 H 3.754 0.020 2 197 747 39 PRO HD3 H 3.786 0.020 2 198 748 40 PRO HA H 4.806 0.020 1 199 748 40 PRO HB2 H 1.964 0.020 2 200 748 40 PRO HB3 H 2.400 0.020 2 201 748 40 PRO HG2 H 1.959 0.020 2 202 748 40 PRO HG3 H 2.117 0.020 2 203 748 40 PRO HD2 H 3.582 0.020 2 204 748 40 PRO HD3 H 3.767 0.020 2 205 749 41 SER H H 6.975 0.020 1 206 749 41 SER HA H 4.185 0.020 1 207 749 41 SER HB2 H 3.830 0.020 2 208 749 41 SER HB3 H 4.061 0.020 2 209 749 41 SER N N 110.199 0.3 1 210 750 42 LEU H H 7.039 0.020 1 211 750 42 LEU HA H 4.420 0.020 1 212 750 42 LEU HB2 H 1.721 0.020 2 213 750 42 LEU HB3 H 1.831 0.020 2 214 750 42 LEU HG H 1.821 0.020 1 215 750 42 LEU HD1 H 0.279 0.020 2 216 750 42 LEU HD2 H 1.189 0.020 2 217 750 42 LEU N N 125.394 0.3 1 218 751 43 ASN H H 9.271 0.020 1 219 751 43 ASN HA H 4.910 0.020 1 220 751 43 ASN HB2 H 2.981 0.020 2 221 751 43 ASN HB3 H 3.334 0.020 2 222 751 43 ASN HD21 H 7.594 0.020 1 223 751 43 ASN HD22 H 7.045 0.020 1 224 751 43 ASN N N 121.368 0.3 1 225 751 43 ASN ND2 N 112.511 0.3 1 226 752 44 SER HA H 3.759 0.020 1 227 752 44 SER HB2 H 3.859 0.020 2 228 752 44 SER HB3 H 3.882 0.020 2 229 752 44 SER N N 112.850 0.3 1 230 753 45 HIS H H 7.865 0.020 1 231 753 45 HIS HA H 4.317 0.020 1 232 753 45 HIS HB2 H 3.201 0.020 1 233 753 45 HIS HB3 H 3.201 0.020 1 234 753 45 HIS HD2 H 7.143 0.020 1 235 753 45 HIS N N 121.296 0.3 1 236 754 46 ASP H H 8.342 0.020 1 237 754 46 ASP HA H 4.291 0.020 1 238 754 46 ASP HB2 H 2.478 0.020 2 239 754 46 ASP HB3 H 2.988 0.020 2 240 754 46 ASP N N 121.348 0.3 1 241 755 47 ARG H H 8.228 0.020 1 242 755 47 ARG HA H 3.245 0.020 1 243 755 47 ARG HB3 H 1.951 0.020 1 244 755 47 ARG HG2 H 0.664 0.020 2 245 755 47 ARG HG3 H 1.287 0.020 2 246 755 47 ARG HD2 H 2.975 0.020 1 247 755 47 ARG HD3 H 2.975 0.020 1 248 755 47 ARG HE H 8.359 0.020 1 249 755 47 ARG N N 116.315 0.3 1 250 755 47 ARG NE N 80.875 0.3 1 251 756 48 LEU H H 8.062 0.020 1 252 756 48 LEU HA H 4.034 0.020 1 253 756 48 LEU HB2 H 1.702 0.020 2 254 756 48 LEU HB3 H 2.197 0.020 2 255 756 48 LEU HG H 1.496 0.020 1 256 756 48 LEU HD1 H 0.879 0.020 2 257 756 48 LEU HD2 H 1.161 0.020 2 258 756 48 LEU N N 119.968 0.3 1 259 757 49 ARG H H 7.391 0.020 1 260 757 49 ARG HA H 3.994 0.020 1 261 757 49 ARG HB2 H 1.840 0.020 2 262 757 49 ARG HB3 H 2.110 0.020 2 263 757 49 ARG HG2 H 1.725 0.020 2 264 757 49 ARG HG3 H 1.819 0.020 2 265 757 49 ARG N N 116.611 0.3 1 266 758 50 VAL H H 7.576 0.020 1 267 758 50 VAL HA H 2.988 0.020 1 268 758 50 VAL HB H 1.386 0.020 1 269 758 50 VAL HG1 H -0.366 0.020 2 270 758 50 VAL HG2 H -0.005 0.020 2 271 758 50 VAL N N 119.742 0.3 1 272 759 51 HIS H H 8.862 0.020 1 273 759 51 HIS HA H 3.357 0.020 1 274 759 51 HIS HB2 H 2.140 0.020 2 275 759 51 HIS HB3 H 3.109 0.020 2 276 759 51 HIS HD2 H 6.107 0.020 1 277 759 51 HIS HE1 H 7.650 0.020 1 278 759 51 HIS N N 118.517 0.3 1 279 759 51 HIS ND1 N 215.080 0.3 1 280 759 51 HIS NE2 N 175.360 0.3 1 281 760 52 GLN H H 8.005 0.020 1 282 760 52 GLN HA H 3.925 0.020 1 283 760 52 GLN HB2 H 1.954 0.020 2 284 760 52 GLN HB3 H 2.395 0.020 2 285 760 52 GLN HG2 H 2.284 0.020 2 286 760 52 GLN HG3 H 2.730 0.020 2 287 760 52 GLN HE21 H 7.556 0.020 1 288 760 52 GLN HE22 H 6.728 0.020 1 289 760 52 GLN N N 115.947 0.3 1 290 760 52 GLN NE2 N 110.846 0.3 1 291 761 53 ILE H H 8.479 0.020 1 292 761 53 ILE HA H 3.818 0.020 1 293 761 53 ILE HB H 1.559 0.020 1 294 761 53 ILE HG12 H 1.618 0.020 2 295 761 53 ILE HG13 H 1.967 0.020 2 296 761 53 ILE HG2 H 0.988 0.020 1 297 761 53 ILE HD1 H 0.770 0.020 1 298 761 53 ILE N N 121.714 0.3 1 299 762 54 ALA H H 8.926 0.020 1 300 762 54 ALA HA H 3.940 0.020 1 301 762 54 ALA HB H 1.233 0.020 1 302 762 54 ALA N N 122.903 0.3 1 303 763 55 GLU H H 8.044 0.020 1 304 763 55 GLU HA H 4.180 0.020 1 305 763 55 GLU HB2 H 2.011 0.020 2 306 763 55 GLU HB3 H 2.331 0.020 2 307 763 55 GLU HG2 H 2.306 0.020 2 308 763 55 GLU HG3 H 2.524 0.020 2 309 763 55 GLU N N 118.685 0.3 1 310 764 56 GLU H H 7.874 0.020 1 311 764 56 GLU HA H 3.983 0.020 1 312 764 56 GLU HB2 H 2.048 0.020 2 313 764 56 GLU HB3 H 2.188 0.020 2 314 764 56 GLU HG2 H 1.878 0.020 2 315 764 56 GLU HG3 H 2.326 0.020 2 316 764 56 GLU N N 120.594 0.3 1 317 765 57 HIS H H 7.447 0.020 1 318 765 57 HIS HA H 4.545 0.020 1 319 765 57 HIS HB2 H 2.699 0.020 2 320 765 57 HIS HB3 H 3.663 0.020 2 321 765 57 HIS HD2 H 7.059 0.020 1 322 765 57 HIS N N 114.723 0.3 1 323 766 58 GLY H H 7.968 0.020 1 324 766 58 GLY HA2 H 4.053 0.020 1 325 766 58 GLY HA3 H 4.053 0.020 1 326 766 58 GLY N N 109.402 0.3 1 327 767 59 LEU H H 8.116 0.020 1 328 767 59 LEU HA H 4.660 0.020 1 329 767 59 LEU HB2 H 1.642 0.020 2 330 767 59 LEU HB3 H 1.815 0.020 2 331 767 59 LEU HG H 1.734 0.020 1 332 767 59 LEU HD1 H 0.994 0.020 1 333 767 59 LEU HD2 H 0.994 0.020 1 334 767 59 LEU N N 119.842 0.3 1 335 768 60 ARG H H 8.761 0.020 1 336 768 60 ARG HA H 4.457 0.020 1 337 768 60 ARG HB2 H 1.743 0.020 2 338 768 60 ARG HB3 H 1.937 0.020 2 339 768 60 ARG HG2 H 1.612 0.020 2 340 768 60 ARG HG3 H 1.750 0.020 2 341 768 60 ARG HD2 H 3.048 0.020 2 342 768 60 ARG HD3 H 3.186 0.020 2 343 768 60 ARG N N 120.778 0.3 1 344 769 61 HIS H H 8.396 0.020 1 345 769 61 HIS HA H 5.172 0.020 1 346 769 61 HIS HB2 H 2.498 0.020 2 347 769 61 HIS HB3 H 2.780 0.020 2 348 769 61 HIS HD2 H 7.618 0.020 1 349 769 61 HIS HE1 H 8.670 0.020 1 350 769 61 HIS N N 119.445 0.3 1 351 769 61 HIS ND1 N 219.040 0.3 1 352 769 61 HIS NE2 N 170.500 0.3 1 353 770 62 ASP H H 8.194 0.020 1 354 770 62 ASP HA H 4.982 0.020 1 355 770 62 ASP HB2 H 2.366 0.020 2 356 770 62 ASP HB3 H 2.527 0.020 2 357 770 62 ASP N N 120.208 0.3 1 358 771 63 SER H H 9.533 0.020 1 359 771 63 SER HA H 5.296 0.020 1 360 771 63 SER HB2 H 3.283 0.020 2 361 771 63 SER HB3 H 3.839 0.020 2 362 771 63 SER N N 124.502 0.3 1 363 772 64 SER H H 8.284 0.020 1 364 772 64 SER HA H 4.528 0.020 1 365 772 64 SER HB2 H 3.313 0.020 2 366 772 64 SER HB3 H 3.417 0.020 2 367 772 64 SER N N 116.354 0.3 1 368 773 65 GLY H H 8.303 0.020 1 369 773 65 GLY HA2 H 3.722 0.020 2 370 773 65 GLY HA3 H 4.400 0.020 2 371 773 65 GLY N N 109.337 0.3 1 372 774 66 GLU H H 8.158 0.020 1 373 774 66 GLU HA H 4.797 0.020 1 374 774 66 GLU HB2 H 1.840 0.020 2 375 774 66 GLU HB3 H 1.990 0.020 2 376 774 66 GLU HG2 H 2.187 0.020 1 377 774 66 GLU HG3 H 2.187 0.020 1 378 774 66 GLU N N 116.207 0.3 1 379 775 67 GLY H H 9.062 0.020 1 380 775 67 GLY HA2 H 3.766 0.020 2 381 775 67 GLY HA3 H 3.930 0.020 2 382 775 67 GLY N N 112.520 0.3 1 383 777 69 ARG H H 7.914 0.020 1 384 777 69 ARG HA H 4.409 0.020 1 385 777 69 ARG HB2 H 1.987 0.020 2 386 777 69 ARG HB3 H 2.151 0.020 2 387 777 69 ARG HG2 H 1.625 0.020 2 388 777 69 ARG HG3 H 1.718 0.020 2 389 777 69 ARG HD2 H 3.247 0.020 1 390 777 69 ARG HD3 H 3.247 0.020 1 391 777 69 ARG N N 115.970 0.3 1 392 778 70 ARG H H 7.118 0.020 1 393 778 70 ARG HA H 4.788 0.020 1 394 778 70 ARG HB2 H 1.015 0.020 2 395 778 70 ARG HB3 H 1.664 0.020 2 396 778 70 ARG HG2 H 0.830 0.020 2 397 778 70 ARG HG3 H 1.315 0.020 2 398 778 70 ARG HD2 H 2.952 0.020 2 399 778 70 ARG HD3 H 3.139 0.020 2 400 778 70 ARG HE H 9.392 0.020 1 401 778 70 ARG N N 123.436 0.3 1 402 778 70 ARG NE N 87.260 0.3 1 403 779 71 PHE H H 8.884 0.020 1 404 779 71 PHE HA H 5.100 0.020 1 405 779 71 PHE HB2 H 2.604 0.020 2 406 779 71 PHE HB3 H 3.379 0.020 2 407 779 71 PHE HD1 H 7.392 0.020 1 408 779 71 PHE HD2 H 7.392 0.020 1 409 779 71 PHE HE1 H 7.149 0.020 1 410 779 71 PHE HE2 H 7.149 0.020 1 411 779 71 PHE N N 122.520 0.3 1 412 780 72 ILE H H 8.865 0.020 1 413 780 72 ILE HA H 4.734 0.020 1 414 780 72 ILE HB H 1.167 0.020 1 415 780 72 ILE HG12 H 0.322 0.020 2 416 780 72 ILE HG13 H 1.050 0.020 2 417 780 72 ILE HG2 H 0.512 0.020 1 418 780 72 ILE HD1 H -0.493 0.020 1 419 780 72 ILE N N 122.526 0.3 1 420 781 73 THR H H 8.182 0.020 1 421 781 73 THR HA H 5.129 0.020 1 422 781 73 THR HB H 3.842 0.020 1 423 781 73 THR HG2 H 1.020 0.020 1 424 781 73 THR N N 121.806 0.3 1 425 782 74 VAL H H 9.160 0.020 1 426 782 74 VAL HA H 5.297 0.020 1 427 782 74 VAL HB H 1.938 0.020 1 428 782 74 VAL HG1 H 0.751 0.020 2 429 782 74 VAL HG2 H 0.922 0.020 2 430 782 74 VAL N N 126.753 0.3 1 431 783 75 SER H H 8.742 0.020 1 432 783 75 SER HA H 5.509 0.020 1 433 783 75 SER HB2 H 3.838 0.020 2 434 783 75 SER HB3 H 3.934 0.020 2 435 783 75 SER N N 117.286 0.3 1 436 784 76 LYS H H 8.271 0.020 1 437 784 76 LYS HA H 4.528 0.020 1 438 784 76 LYS HB2 H 1.760 0.020 2 439 784 76 LYS HB3 H 1.990 0.020 2 440 784 76 LYS HG2 H 1.282 0.020 2 441 784 76 LYS HG3 H 1.348 0.020 2 442 784 76 LYS N N 121.757 0.3 1 443 785 77 ARG H H 9.001 0.020 1 444 785 77 ARG HA H 4.312 0.020 1 445 785 77 ARG HB2 H 1.760 0.020 2 446 785 77 ARG HB3 H 1.865 0.020 2 447 785 77 ARG HG2 H 1.622 0.020 1 448 785 77 ARG HG3 H 1.622 0.020 1 449 785 77 ARG N N 121.386 0.3 1 450 786 78 ALA H H 8.461 0.020 1 451 786 78 ALA HA H 4.320 0.020 1 452 786 78 ALA HB H 1.390 0.020 1 453 786 78 ALA N N 125.601 0.3 1 stop_ save_ save_assigned_chem_shift_list_3 _Saveframe_category assigned_chemical_shifts _Details 'Assignments for 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE' loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' 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 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE _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 1 801 1 DGP H1' H 6.280 0.020 1 2 801 1 DGP H2' H 2.443 0.020 1 3 801 1 DGP H2'' H 2.765 0.020 1 4 801 1 DGP H3' H 4.664 0.020 1 5 801 1 DGP H4' H 4.205 0.020 1 6 801 1 DGP H5' H 3.909 0.020 1 7 801 1 DGP H5'' H 3.909 0.020 1 8 801 1 DGP H8 H 8.105 0.020 1 9 801 1 DGP HN21 H 6.310 0.020 1 10 801 1 DGP HN22 H 6.310 0.020 1 stop_ save_