data_36051 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the Family 1 carbohydrate-binding module with mannosylated Thr1 ; _BMRB_accession_number 36051 _BMRB_flat_file_name bmr36051.str _Entry_type original _Submission_date 2017-02-04 _Accession_date 2017-03-27 _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 Feng Y. . . 2 Tan Z. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 196 "13C chemical shifts" 147 "15N chemical shifts" 38 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-06-14 update BMRB 'update entry citation' 2017-05-30 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 36050 'Solution structure of the Family 1 carbohydrate-binding module, unglycosylated form' 36052 'Solution structure of the Family 1 carbohydrate-binding module with mannosylated Ser3' 36053 'Solution structure of the Family 1 carbohydrate-binding module with mannosylated Ser14' 36054 'Solution structure of the Family 1 carbohydrate-binding module with glucosylated Ser3' 36055 'Solution structure of the Family 1 carbohydrate-binding module Q2A mutant with mannosylated Ser3' 36056 'Solution structure of the Family 1 carbohydrate-binding module Y5A mutant with mannosylated Ser3' stop_ _Original_release_date 2017-03-27 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Insight into the Stabilizing Effect of O-Glycosylation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28494147 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chaffey P. K. . 2 Guan X. . . 3 Chen C. . . 4 Ruan Y. . . 5 Wang X. . . 6 Tran A. H. . 7 Koelsch T. N. . 8 Cui Q. . . 9 Feng Y. . . 10 Tan Z. . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 56 _Journal_issue 23 _Journal_ISSN 1520-4995 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2897 _Page_last 2906 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Exoglucanase 1 (E.C.3.2.1.91)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_MAN stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Exoglucanase 1' _Molecular_mass 3746.126 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; TQSHYGQCGGIGYSGPTVCA SGTTCQVLNPYYSQCL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 THR 2 2 GLN 3 3 SER 4 4 HIS 5 5 TYR 6 6 GLY 7 7 GLN 8 8 CYS 9 9 GLY 10 10 GLY 11 11 ILE 12 12 GLY 13 13 TYR 14 14 SER 15 15 GLY 16 16 PRO 17 17 THR 18 18 VAL 19 19 CYS 20 20 ALA 21 21 SER 22 22 GLY 23 23 THR 24 24 THR 25 25 CYS 26 26 GLN 27 27 VAL 28 28 LEU 29 29 ASN 30 30 PRO 31 31 TYR 32 32 TYR 33 33 SER 34 34 GLN 35 35 CYS 36 36 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_MAN _Saveframe_category ligand _Mol_type "non-polymer (D-SACCHARIDE)" _Name_common ALPHA-D-MANNOSE _BMRB_code MAN _PDB_code MAN _Molecular_mass 180.156 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? HO1 HO1 H . 0 . ? HO2 HO2 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 H . 0 . ? HO6 HO6 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 C1 C2 ? ? SING C1 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 O2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING O1 HO1 ? ? SING O2 HO2 ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? SING O6 HO6 ? ? 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 $entity_1 'Hypocrea jecorina' 51453 Eukaryoya Fungi Trichoderma jecorina 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 5 mg/mL 'natural abundance' DSS 0.1 mg/mL 'natural abundance' 'sodium acetate' 50 mM [U-2H] H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 5 mg/mL 'natural abundance' DSS 0.1 mg/mL 'natural abundance' 'sodium acetate' 50 mM [U-2H] D2O 100 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _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_software_3 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name SANE _Version . loop_ _Vendor _Address _Electronic_address 'Duggan, Legge, Dyson & Wright' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_DQF-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-13C_H2BC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C H2BC' _Sample_label $sample_2 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 5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC' '2D 1H-13C HSQC-TOCSY' '2D 1H-15N HSQC' '2D 1H-13C H2BC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 THR HA H 4.0590 0.02 1 2 1 1 THR HB H 4.1240 0.02 1 3 1 1 THR HG2 H 1.3160 0.02 1 4 1 1 THR C C 170.9400 0.3 1 5 1 1 THR CA C 70.6300 0.3 1 6 1 1 THR CB C 79.1800 0.3 1 7 1 1 THR CG2 C 21.5000 0.3 1 8 2 2 GLN H H 9.2950 0.02 1 9 2 2 GLN HA H 4.8000 0.02 1 10 2 2 GLN HB2 H 1.7270 0.02 2 11 2 2 GLN HB3 H 1.8300 0.02 2 12 2 2 GLN HG2 H 2.2470 0.02 2 13 2 2 GLN HG3 H 2.6890 0.02 2 14 2 2 GLN HE21 H 8.8460 0.02 1 15 2 2 GLN HE22 H 7.1300 0.02 1 16 2 2 GLN C C 174.5800 0.3 1 17 2 2 GLN CA C 53.7300 0.3 1 18 2 2 GLN CB C 31.3200 0.3 1 19 2 2 GLN CG C 32.6600 0.3 1 20 2 2 GLN N N 122.7700 0.2 1 21 2 2 GLN NE2 N 115.6500 0.2 1 22 3 3 SER H H 8.9220 0.02 1 23 3 3 SER HA H 4.4090 0.02 1 24 3 3 SER HB2 H 3.8790 0.02 1 25 3 3 SER HB3 H 3.9730 0.02 1 26 3 3 SER C C 173.8500 0.3 1 27 3 3 SER CA C 58.3000 0.3 1 28 3 3 SER CB C 64.9300 0.3 1 29 3 3 SER N N 121.0500 0.2 1 30 4 4 HIS H H 8.8410 0.02 1 31 4 4 HIS HA H 4.0230 0.02 1 32 4 4 HIS HB2 H 2.9250 0.02 2 33 4 4 HIS HB3 H 3.0860 0.02 2 34 4 4 HIS HD2 H 6.7750 0.02 1 35 4 4 HIS HE1 H 8.4960 0.02 1 36 4 4 HIS C C 174.7700 0.3 1 37 4 4 HIS CA C 55.9900 0.3 1 38 4 4 HIS CB C 28.9000 0.3 1 39 4 4 HIS CD2 C 117.6700 0.3 1 40 4 4 HIS CE1 C 136.2790 0.3 1 41 4 4 HIS N N 120.7600 0.2 1 42 5 5 TYR H H 9.4150 0.02 1 43 5 5 TYR HA H 4.0850 0.02 1 44 5 5 TYR HB2 H 3.3270 0.02 2 45 5 5 TYR HB3 H 3.0910 0.02 2 46 5 5 TYR HD1 H 6.8040 0.02 3 47 5 5 TYR HD2 H 6.8040 0.02 3 48 5 5 TYR HE1 H 6.4600 0.02 3 49 5 5 TYR HE2 H 6.4600 0.02 3 50 5 5 TYR C C 175.9400 0.3 1 51 5 5 TYR CA C 61.8300 0.3 1 52 5 5 TYR CB C 36.0500 0.3 1 53 5 5 TYR CD1 C 132.7700 0.3 3 54 5 5 TYR CD2 C 132.7700 0.3 3 55 5 5 TYR CE1 C 117.6800 0.3 3 56 5 5 TYR CE2 C 117.6800 0.3 3 57 5 5 TYR N N 121.0000 0.2 1 58 6 6 GLY H H 8.7430 0.02 1 59 6 6 GLY HA2 H 4.2550 0.02 1 60 6 6 GLY HA3 H 3.4590 0.02 1 61 6 6 GLY C C 171.6500 0.3 1 62 6 6 GLY CA C 44.5800 0.3 1 63 6 6 GLY N N 110.1400 0.2 1 64 7 7 GLN H H 8.7020 0.02 1 65 7 7 GLN HA H 4.2890 0.02 1 66 7 7 GLN HB2 H 2.0630 0.02 2 67 7 7 GLN HB3 H 1.6800 0.02 2 68 7 7 GLN HG2 H 1.0440 0.02 2 69 7 7 GLN HG3 H 2.2900 0.02 2 70 7 7 GLN HE21 H 7.2100 0.02 1 71 7 7 GLN HE22 H 6.9900 0.02 1 72 7 7 GLN C C 174.2700 0.3 1 73 7 7 GLN CA C 56.0900 0.3 1 74 7 7 GLN CB C 27.5300 0.3 1 75 7 7 GLN CG C 33.3600 0.3 1 76 7 7 GLN N N 123.0900 0.2 1 77 7 7 GLN NE2 N 109.3700 0.2 1 78 8 8 CYS H H 7.9540 0.02 1 79 8 8 CYS HA H 5.1950 0.02 1 80 8 8 CYS HB2 H 3.4720 0.02 1 81 8 8 CYS HB3 H 2.8000 0.02 1 82 8 8 CYS C C 172.8860 0.3 1 83 8 8 CYS CA C 55.6400 0.3 1 84 8 8 CYS CB C 46.8800 0.3 1 85 8 8 CYS N N 115.8800 0.2 1 86 9 9 GLY H H 6.6600 0.02 1 87 9 9 GLY HA2 H 3.8170 0.02 2 88 9 9 GLY HA3 H 4.2300 0.02 2 89 9 9 GLY C C 171.1000 0.3 1 90 9 9 GLY CA C 45.4000 0.3 1 91 9 9 GLY N N 108.1610 0.2 1 92 10 10 GLY H H 8.6150 0.02 1 93 10 10 GLY HA2 H 4.3120 0.02 2 94 10 10 GLY HA3 H 3.8160 0.02 2 95 10 10 GLY CA C 43.4700 0.3 1 96 10 10 GLY N N 112.0090 0.2 1 97 11 11 ILE H H 8.3800 0.02 1 98 11 11 ILE HA H 3.7880 0.02 1 99 11 11 ILE HB H 1.2720 0.02 1 100 11 11 ILE HG12 H 0.9740 0.02 1 101 11 11 ILE HG13 H 1.5020 0.02 1 102 11 11 ILE HG2 H 0.8950 0.02 1 103 11 11 ILE HD1 H 0.4780 0.02 1 104 11 11 ILE C C 177.7980 0.3 1 105 11 11 ILE CA C 64.4200 0.3 1 106 11 11 ILE CB C 38.3100 0.3 1 107 11 11 ILE CG1 C 28.8000 0.3 1 108 11 11 ILE CG2 C 17.1300 0.3 1 109 11 11 ILE CD1 C 13.3900 0.3 1 110 11 11 ILE N N 124.7200 0.2 1 111 12 12 GLY H H 9.0740 0.02 1 112 12 12 GLY HA2 H 3.7350 0.02 1 113 12 12 GLY HA3 H 4.3120 0.02 1 114 12 12 GLY C C 173.9500 0.3 1 115 12 12 GLY CA C 45.3400 0.3 1 116 12 12 GLY N N 117.0920 0.2 1 117 13 13 TYR H H 7.9460 0.02 1 118 13 13 TYR HA H 4.5970 0.02 1 119 13 13 TYR HB2 H 2.8300 0.02 1 120 13 13 TYR HB3 H 2.8300 0.02 1 121 13 13 TYR HD1 H 6.8880 0.02 3 122 13 13 TYR HD2 H 6.8880 0.02 3 123 13 13 TYR HE1 H 6.4540 0.02 3 124 13 13 TYR HE2 H 6.4540 0.02 3 125 13 13 TYR C C 176.3200 0.3 1 126 13 13 TYR CA C 58.1380 0.3 1 127 13 13 TYR CB C 38.9200 0.3 1 128 13 13 TYR CD1 C 132.7000 0.3 3 129 13 13 TYR CD2 C 132.7000 0.3 3 130 13 13 TYR CE1 C 117.8600 0.3 3 131 13 13 TYR CE2 C 117.8600 0.3 3 132 13 13 TYR N N 121.8400 0.2 1 133 14 14 SER H H 8.3970 0.02 1 134 14 14 SER HA H 4.5030 0.02 1 135 14 14 SER HB2 H 3.7730 0.02 1 136 14 14 SER HB3 H 3.6230 0.02 1 137 14 14 SER C C 173.4200 0.3 1 138 14 14 SER CA C 57.0000 0.3 1 139 14 14 SER CB C 64.0500 0.3 1 140 14 14 SER N N 123.8400 0.2 1 141 15 15 GLY H H 5.1890 0.02 1 142 15 15 GLY HA2 H 4.0360 0.02 1 143 15 15 GLY HA3 H 3.6550 0.02 1 144 15 15 GLY C C 170.4280 0.3 1 145 15 15 GLY CA C 44.9400 0.3 1 146 15 15 GLY N N 108.4200 0.2 1 147 16 16 PRO HA H 4.4710 0.02 1 148 16 16 PRO HB2 H 1.7210 0.02 1 149 16 16 PRO HB3 H 2.3410 0.02 1 150 16 16 PRO HG2 H 2.0170 0.02 2 151 16 16 PRO HG3 H 2.0350 0.02 2 152 16 16 PRO HD2 H 3.4980 0.02 2 153 16 16 PRO HD3 H 3.6850 0.02 2 154 16 16 PRO CA C 63.3300 0.3 1 155 16 16 PRO CB C 32.5800 0.3 1 156 16 16 PRO CG C 27.5300 0.3 1 157 16 16 PRO CD C 49.7500 0.3 1 158 17 17 THR H H 8.3440 0.02 1 159 17 17 THR HA H 4.7010 0.02 1 160 17 17 THR HB H 4.5850 0.02 1 161 17 17 THR HG2 H 1.3160 0.02 1 162 17 17 THR C C 173.8350 0.3 1 163 17 17 THR CA C 61.2000 0.3 1 164 17 17 THR CB C 70.3800 0.3 1 165 17 17 THR CG2 C 21.4300 0.3 1 166 17 17 THR N N 110.5700 0.2 1 167 18 18 VAL H H 7.2800 0.02 1 168 18 18 VAL HA H 4.0780 0.02 1 169 18 18 VAL HB H 1.9860 0.02 1 170 18 18 VAL HG1 H 0.9670 0.02 1 171 18 18 VAL HG2 H 0.9670 0.02 1 172 18 18 VAL C C 175.9790 0.3 1 173 18 18 VAL CA C 62.1500 0.3 1 174 18 18 VAL CB C 32.3400 0.3 1 175 18 18 VAL CG1 C 21.1600 0.3 1 176 18 18 VAL CG2 C 21.1600 0.3 1 177 18 18 VAL N N 121.6300 0.2 1 178 19 19 CYS H H 8.6970 0.02 1 179 19 19 CYS HA H 4.5440 0.02 1 180 19 19 CYS HB2 H 2.2660 0.02 1 181 19 19 CYS HB3 H 3.6380 0.02 1 182 19 19 CYS C C 173.9240 0.3 1 183 19 19 CYS CA C 55.4000 0.3 1 184 19 19 CYS CB C 39.6200 0.3 1 185 19 19 CYS N N 126.9800 0.2 1 186 20 20 ALA H H 7.6970 0.02 1 187 20 20 ALA HA H 4.3110 0.02 1 188 20 20 ALA HB H 1.3250 0.02 1 189 20 20 ALA C C 176.5790 0.3 1 190 20 20 ALA CA C 51.9800 0.3 1 191 20 20 ALA CB C 20.3200 0.3 1 192 20 20 ALA N N 123.4300 0.2 1 193 21 21 SER H H 8.6590 0.02 1 194 21 21 SER HA H 4.1900 0.02 1 195 21 21 SER HB2 H 3.8390 0.02 1 196 21 21 SER HB3 H 3.8390 0.02 1 197 21 21 SER C C 174.8000 0.3 1 198 21 21 SER CA C 60.2000 0.3 1 199 21 21 SER CB C 62.9500 0.3 1 200 21 21 SER N N 116.2500 0.2 1 201 22 22 GLY H H 8.8950 0.02 1 202 22 22 GLY HA2 H 3.6040 0.02 1 203 22 22 GLY HA3 H 4.2800 0.02 1 204 22 22 GLY C C 173.9900 0.3 1 205 22 22 GLY CA C 44.9000 0.3 1 206 22 22 GLY N N 114.3100 0.2 1 207 23 23 THR H H 8.1970 0.02 1 208 23 23 THR HA H 4.6960 0.02 1 209 23 23 THR HB H 3.7220 0.02 1 210 23 23 THR HG2 H 0.3790 0.02 1 211 23 23 THR C C 172.8600 0.3 1 212 23 23 THR CA C 59.6900 0.3 1 213 23 23 THR CB C 72.2900 0.3 1 214 23 23 THR CG2 C 22.1800 0.3 1 215 23 23 THR N N 111.2300 0.2 1 216 24 24 THR H H 9.3770 0.02 1 217 24 24 THR HA H 4.5020 0.02 1 218 24 24 THR HB H 4.0060 0.02 1 219 24 24 THR HG2 H 1.1120 0.02 1 220 24 24 THR C C 172.9400 0.3 1 221 24 24 THR CA C 60.2000 0.3 1 222 24 24 THR CB C 72.4470 0.3 1 223 24 24 THR CG2 C 21.8900 0.3 1 224 24 24 THR N N 112.3100 0.2 1 225 25 25 CYS H H 8.8560 0.02 1 226 25 25 CYS HA H 4.5840 0.02 1 227 25 25 CYS HB2 H 3.1550 0.02 1 228 25 25 CYS HB3 H 2.9200 0.02 1 229 25 25 CYS C C 174.1200 0.3 1 230 25 25 CYS CA C 56.1800 0.3 1 231 25 25 CYS CB C 38.8600 0.3 1 232 25 25 CYS N N 121.9300 0.2 1 233 26 26 GLN H H 9.0270 0.02 1 234 26 26 GLN HA H 4.5800 0.02 1 235 26 26 GLN HB2 H 1.9290 0.02 1 236 26 26 GLN HB3 H 2.0550 0.02 1 237 26 26 GLN HG2 H 2.2460 0.02 2 238 26 26 GLN HG3 H 2.4340 0.02 2 239 26 26 GLN HE21 H 7.0200 0.02 1 240 26 26 GLN HE22 H 6.7270 0.02 1 241 26 26 GLN C C 175.1900 0.3 1 242 26 26 GLN CA C 55.0300 0.3 1 243 26 26 GLN CB C 30.3300 0.3 1 244 26 26 GLN CG C 33.6300 0.3 1 245 26 26 GLN N N 133.6000 0.2 1 246 26 26 GLN NE2 N 112.2900 0.2 1 247 27 27 VAL H H 8.6450 0.02 1 248 27 27 VAL HA H 4.0680 0.02 1 249 27 27 VAL HB H 1.9200 0.02 1 250 27 27 VAL HG1 H 0.6740 0.02 1 251 27 27 VAL HG2 H 0.9030 0.02 1 252 27 27 VAL C C 177.0200 0.3 1 253 27 27 VAL CA C 63.4500 0.3 1 254 27 27 VAL CB C 32.7100 0.3 1 255 27 27 VAL CG1 C 20.8000 0.3 1 256 27 27 VAL CG2 C 20.8000 0.3 1 257 27 27 VAL N N 125.6700 0.2 1 258 28 28 LEU H H 8.6370 0.02 1 259 28 28 LEU HA H 4.7050 0.02 1 260 28 28 LEU HB2 H 1.9190 0.02 2 261 28 28 LEU HB3 H 1.8070 0.02 2 262 28 28 LEU HG H 1.7960 0.02 1 263 28 28 LEU HD1 H 1.0300 0.02 2 264 28 28 LEU HD2 H 0.9270 0.02 2 265 28 28 LEU C C 173.4900 0.3 1 266 28 28 LEU CA C 56.7000 0.3 1 267 28 28 LEU CB C 42.3800 0.3 1 268 28 28 LEU CG C 28.5600 0.3 1 269 28 28 LEU CD1 C 25.1800 0.3 2 270 28 28 LEU CD2 C 23.9000 0.3 2 271 28 28 LEU N N 130.4600 0.2 1 272 29 29 ASN H H 8.6110 0.02 1 273 29 29 ASN HA H 4.9000 0.02 1 274 29 29 ASN HB2 H 3.2120 0.02 1 275 29 29 ASN HB3 H 3.2120 0.02 1 276 29 29 ASN HD21 H 7.8320 0.02 1 277 29 29 ASN HD22 H 7.0410 0.02 1 278 29 29 ASN C C 173.2000 0.3 1 279 29 29 ASN CA C 53.0000 0.3 1 280 29 29 ASN CB C 37.6000 0.3 1 281 29 29 ASN N N 115.5200 0.2 1 282 29 29 ASN ND2 N 115.4700 0.2 1 283 30 30 PRO HA H 4.1970 0.02 1 284 30 30 PRO HB2 H 1.2170 0.02 1 285 30 30 PRO HB3 H 2.2450 0.02 1 286 30 30 PRO HG2 H 2.0850 0.02 1 287 30 30 PRO HG3 H 1.8940 0.02 1 288 30 30 PRO HD2 H 3.6930 0.02 1 289 30 30 PRO HD3 H 3.9130 0.02 1 290 30 30 PRO CA C 65.8300 0.3 1 291 30 30 PRO CB C 32.0600 0.3 1 292 30 30 PRO CG C 28.2500 0.3 1 293 30 30 PRO CD C 51.1780 0.3 1 294 31 31 TYR H H 8.6600 0.02 1 295 31 31 TYR HA H 4.3950 0.02 1 296 31 31 TYR HB2 H 2.8900 0.02 1 297 31 31 TYR HB3 H 3.3820 0.02 1 298 31 31 TYR HD1 H 7.0730 0.02 3 299 31 31 TYR HD2 H 7.0730 0.02 3 300 31 31 TYR HE1 H 6.7460 0.02 3 301 31 31 TYR HE2 H 6.7460 0.02 3 302 31 31 TYR C C 175.4300 0.3 1 303 31 31 TYR CA C 58.4100 0.3 1 304 31 31 TYR CB C 39.2500 0.3 1 305 31 31 TYR CD1 C 133.5300 0.3 3 306 31 31 TYR CD2 C 133.5300 0.3 3 307 31 31 TYR CE1 C 118.1800 0.3 3 308 31 31 TYR CE2 C 118.1800 0.3 3 309 31 31 TYR N N 112.7900 0.2 1 310 32 32 TYR H H 7.9090 0.02 1 311 32 32 TYR HA H 4.5900 0.02 1 312 32 32 TYR HB2 H 2.8270 0.02 1 313 32 32 TYR HB3 H 2.7170 0.02 1 314 32 32 TYR HD1 H 6.8880 0.02 3 315 32 32 TYR HD2 H 6.8880 0.02 3 316 32 32 TYR HE1 H 6.5210 0.02 3 317 32 32 TYR HE2 H 6.5210 0.02 3 318 32 32 TYR C C 172.9000 0.3 1 319 32 32 TYR CA C 61.3300 0.3 1 320 32 32 TYR CB C 42.7100 0.3 1 321 32 32 TYR CD1 C 132.6800 0.3 3 322 32 32 TYR CD2 C 132.6800 0.3 3 323 32 32 TYR CE1 C 117.9100 0.3 3 324 32 32 TYR CE2 C 117.9100 0.3 3 325 32 32 TYR N N 124.7900 0.2 1 326 33 33 SER H H 6.6810 0.02 1 327 33 33 SER HA H 5.1910 0.02 1 328 33 33 SER HB2 H 2.8340 0.02 1 329 33 33 SER HB3 H 3.5350 0.02 1 330 33 33 SER C C 172.0000 0.3 1 331 33 33 SER CA C 56.1760 0.3 1 332 33 33 SER CB C 65.8800 0.3 1 333 33 33 SER N N 124.5100 0.2 1 334 34 34 GLN H H 9.0770 0.02 1 335 34 34 GLN HA H 4.7960 0.02 1 336 34 34 GLN HB2 H 1.5850 0.02 2 337 34 34 GLN HB3 H 1.8970 0.02 2 338 34 34 GLN HG2 H 2.0440 0.02 2 339 34 34 GLN HG3 H 2.1200 0.02 2 340 34 34 GLN HE21 H 7.7860 0.02 1 341 34 34 GLN HE22 H 6.6750 0.02 1 342 34 34 GLN C C 174.8700 0.3 1 343 34 34 GLN CA C 54.4800 0.3 1 344 34 34 GLN CB C 34.5200 0.3 1 345 34 34 GLN CG C 33.9700 0.3 1 346 34 34 GLN N N 127.4800 0.2 1 347 34 34 GLN NE2 N 108.6100 0.2 1 348 35 35 CYS H H 8.4860 0.02 1 349 35 35 CYS HA H 5.0610 0.02 1 350 35 35 CYS HB2 H 2.8980 0.02 1 351 35 35 CYS HB3 H 3.0410 0.02 1 352 35 35 CYS C C 174.0800 0.3 1 353 35 35 CYS CA C 53.5500 0.3 1 354 35 35 CYS CB C 37.5600 0.3 1 355 35 35 CYS N N 123.6500 0.2 1 356 36 36 LEU H H 9.0730 0.02 1 357 36 36 LEU HA H 4.4890 0.02 1 358 36 36 LEU HB2 H 1.5850 0.02 2 359 36 36 LEU HB3 H 1.5500 0.02 2 360 36 36 LEU HG H 1.3310 0.02 1 361 36 36 LEU HD1 H 0.9310 0.02 2 362 36 36 LEU HD2 H 0.9980 0.02 2 363 36 36 LEU CA C 55.8740 0.3 1 364 36 36 LEU CB C 47.7000 0.3 1 365 36 36 LEU CG C 27.1900 0.3 1 366 36 36 LEU CD1 C 25.7300 0.3 2 367 36 36 LEU CD2 C 23.4200 0.3 2 368 36 36 LEU N N 135.4800 0.2 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC' '2D 1H-13C HSQC-TOCSY' '2D 1H-15N HSQC' '2D 1H-13C H2BC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 1 101 1 MAN H1 H 4.6290 0.02 1 2 101 1 MAN H2 H 3.7940 0.02 1 3 101 1 MAN H3 H 3.7570 0.02 1 4 101 1 MAN H4 H 3.6020 0.02 1 5 101 1 MAN H5 H 3.6500 0.02 1 6 101 1 MAN H61 H 3.7620 0.02 2 7 101 1 MAN H62 H 3.9350 0.02 2 8 101 1 MAN C1 C 104.9800 0.3 1 9 101 1 MAN C2 C 72.9930 0.3 1 10 101 1 MAN C3 C 73.2900 0.3 1 11 101 1 MAN C4 C 69.7200 0.3 1 12 101 1 MAN C5 C 76.4400 0.3 1 13 101 1 MAN C6 C 63.8300 0.3 1 stop_ save_