data_36053 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the Family 1 carbohydrate-binding module with mannosylated Ser14 ; _BMRB_accession_number 36053 _BMRB_flat_file_name bmr36053.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" 115 "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' 36051 'Solution structure of the Family 1 carbohydrate-binding module with mannosylated Thr1' 36052 'Solution structure of the Family 1 carbohydrate-binding module with mannosylated Ser3' 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 3.9060 0.02 1 2 1 1 THR HB H 4.1140 0.02 1 3 1 1 THR HG2 H 1.2220 0.02 1 4 1 1 THR CA C 60.8900 0.3 1 5 1 1 THR CB C 69.4800 0.3 1 6 1 1 THR CG2 C 21.8000 0.3 1 7 2 2 GLN H H 9.1800 0.02 1 8 2 2 GLN HA H 4.7110 0.02 1 9 2 2 GLN HB2 H 1.8280 0.02 2 10 2 2 GLN HB3 H 1.8880 0.02 2 11 2 2 GLN HG2 H 2.2220 0.02 2 12 2 2 GLN HG3 H 2.5950 0.02 2 13 2 2 GLN HE21 H 8.6210 0.02 1 14 2 2 GLN HE22 H 7.0360 0.02 1 15 2 2 GLN CA C 54.3300 0.3 1 16 2 2 GLN CB C 30.8200 0.3 1 17 2 2 GLN CG C 33.1200 0.3 1 18 2 2 GLN N N 123.2600 0.2 1 19 2 2 GLN NE2 N 114.8500 0.2 1 20 3 3 SER H H 8.7690 0.02 1 21 3 3 SER HA H 4.3940 0.02 1 22 3 3 SER HB2 H 3.9240 0.02 2 23 3 3 SER HB3 H 3.8730 0.02 2 24 3 3 SER CA C 58.2900 0.3 1 25 3 3 SER CB C 64.8800 0.3 1 26 3 3 SER N N 120.2700 0.2 1 27 4 4 HIS H H 8.7320 0.02 1 28 4 4 HIS HA H 4.1250 0.02 1 29 4 4 HIS HB2 H 2.9540 0.02 1 30 4 4 HIS HB3 H 3.1060 0.02 1 31 4 4 HIS HD2 H 6.8120 0.02 1 32 4 4 HIS HE1 H 8.5030 0.02 1 33 4 4 HIS CA C 55.8800 0.3 1 34 4 4 HIS CB C 28.9800 0.3 1 35 4 4 HIS CD2 C 118.2100 0.3 1 36 4 4 HIS CE1 C 136.4700 0.3 1 37 4 4 HIS N N 120.4700 0.2 1 38 5 5 TYR H H 9.2900 0.02 1 39 5 5 TYR HA H 4.1390 0.02 1 40 5 5 TYR HB2 H 3.2660 0.02 2 41 5 5 TYR HB3 H 3.1080 0.02 2 42 5 5 TYR HD1 H 6.8570 0.02 3 43 5 5 TYR HD2 H 6.8570 0.02 3 44 5 5 TYR HE1 H 6.5090 0.02 3 45 5 5 TYR HE2 H 6.5090 0.02 3 46 5 5 TYR CA C 61.6680 0.3 1 47 5 5 TYR CB C 36.3400 0.3 1 48 5 5 TYR CD1 C 132.8600 0.3 3 49 5 5 TYR CD2 C 132.8600 0.3 3 50 5 5 TYR CE1 C 117.7800 0.3 3 51 5 5 TYR CE2 C 117.7800 0.3 3 52 5 5 TYR N N 121.1700 0.2 1 53 6 6 GLY H H 8.7980 0.02 1 54 6 6 GLY HA2 H 4.1780 0.02 1 55 6 6 GLY HA3 H 3.5440 0.02 1 56 6 6 GLY CA C 44.7600 0.3 1 57 6 6 GLY N N 110.4700 0.2 1 58 7 7 GLN H H 8.6380 0.02 1 59 7 7 GLN HA H 4.2720 0.02 1 60 7 7 GLN HB2 H 2.0630 0.02 1 61 7 7 GLN HB3 H 1.6690 0.02 1 62 7 7 GLN HG2 H 1.0290 0.02 2 63 7 7 GLN HG3 H 2.2760 0.02 2 64 7 7 GLN HE21 H 7.1650 0.02 1 65 7 7 GLN HE22 H 6.9840 0.02 1 66 7 7 GLN CA C 56.0900 0.3 1 67 7 7 GLN CB C 27.5300 0.3 1 68 7 7 GLN CG C 33.3600 0.3 1 69 7 7 GLN N N 123.0300 0.2 1 70 7 7 GLN NE2 N 109.3900 0.2 1 71 8 8 CYS H H 7.9450 0.02 1 72 8 8 CYS HA H 5.1710 0.02 1 73 8 8 CYS HB2 H 3.4650 0.02 1 74 8 8 CYS HB3 H 2.8230 0.02 1 75 8 8 CYS CA C 55.3730 0.3 1 76 8 8 CYS CB C 46.8800 0.3 1 77 8 8 CYS N N 115.6800 0.2 1 78 9 9 GLY H H 6.6690 0.02 1 79 9 9 GLY HA2 H 4.2490 0.02 2 80 9 9 GLY HA3 H 3.8170 0.02 2 81 9 9 GLY CA C 45.4000 0.3 1 82 9 9 GLY N N 108.2200 0.2 1 83 10 10 GLY H H 8.6260 0.02 1 84 10 10 GLY HA2 H 4.3160 0.02 2 85 10 10 GLY HA3 H 3.8360 0.02 2 86 10 10 GLY CA C 43.4700 0.3 1 87 10 10 GLY N N 112.1100 0.2 1 88 11 11 ILE H H 8.4060 0.02 1 89 11 11 ILE HA H 3.7950 0.02 1 90 11 11 ILE HB H 1.2770 0.02 1 91 11 11 ILE HG12 H 0.9710 0.02 1 92 11 11 ILE HG13 H 1.5150 0.02 1 93 11 11 ILE HG2 H 0.9070 0.02 1 94 11 11 ILE HD1 H 0.4880 0.02 1 95 11 11 ILE CA C 64.4200 0.3 1 96 11 11 ILE CB C 38.3100 0.3 1 97 11 11 ILE CG1 C 28.8000 0.3 1 98 11 11 ILE CG2 C 17.1300 0.3 1 99 11 11 ILE CD1 C 13.3900 0.3 1 100 11 11 ILE N N 124.8500 0.2 1 101 12 12 GLY H H 9.0760 0.02 1 102 12 12 GLY HA2 H 3.7540 0.02 1 103 12 12 GLY HA3 H 4.3150 0.02 1 104 12 12 GLY CA C 45.3400 0.3 1 105 12 12 GLY N N 117.1500 0.2 1 106 13 13 TYR H H 7.9540 0.02 1 107 13 13 TYR HA H 4.5970 0.02 1 108 13 13 TYR HB2 H 2.8040 0.02 1 109 13 13 TYR HB3 H 2.8950 0.02 1 110 13 13 TYR HD1 H 6.9070 0.02 3 111 13 13 TYR HD2 H 6.9070 0.02 3 112 13 13 TYR HE1 H 6.4690 0.02 3 113 13 13 TYR HE2 H 6.4690 0.02 3 114 13 13 TYR CA C 58.1380 0.3 1 115 13 13 TYR CB C 38.9200 0.3 1 116 13 13 TYR CD1 C 132.7000 0.3 3 117 13 13 TYR CD2 C 132.7000 0.3 3 118 13 13 TYR CE1 C 117.8600 0.3 3 119 13 13 TYR CE2 C 117.8600 0.3 3 120 13 13 TYR N N 121.2870 0.2 1 121 14 14 SER H H 8.4880 0.02 1 122 14 14 SER HA H 4.6990 0.02 1 123 14 14 SER HB2 H 3.8370 0.02 2 124 14 14 SER HB3 H 3.6040 0.02 2 125 14 14 SER CA C 55.2600 0.3 1 126 14 14 SER CB C 69.2800 0.3 1 127 14 14 SER N N 123.8100 0.2 1 128 15 15 GLY H H 5.0780 0.02 1 129 15 15 GLY HA2 H 4.0730 0.02 1 130 15 15 GLY HA3 H 3.5910 0.02 1 131 15 15 GLY CA C 44.9400 0.3 1 132 15 15 GLY N N 107.8600 0.2 1 133 16 16 PRO HA H 4.4950 0.02 1 134 16 16 PRO HB2 H 1.7800 0.02 1 135 16 16 PRO HB3 H 2.3630 0.02 1 136 16 16 PRO HG2 H 2.0170 0.02 2 137 16 16 PRO HG3 H 2.0570 0.02 2 138 16 16 PRO HD2 H 3.5120 0.02 2 139 16 16 PRO HD3 H 3.6410 0.02 2 140 16 16 PRO CA C 63.3300 0.3 1 141 16 16 PRO CB C 32.5800 0.3 1 142 16 16 PRO CG C 27.6200 0.3 1 143 16 16 PRO CD C 49.8300 0.3 1 144 17 17 THR H H 8.4500 0.02 1 145 17 17 THR HA H 4.7170 0.02 1 146 17 17 THR HB H 4.6130 0.02 1 147 17 17 THR HG2 H 1.3100 0.02 1 148 17 17 THR CA C 61.5200 0.3 1 149 17 17 THR CB C 70.5340 0.3 1 150 17 17 THR CG2 C 21.6980 0.3 1 151 17 17 THR N N 110.9800 0.2 1 152 18 18 VAL H H 7.1870 0.02 1 153 18 18 VAL HA H 4.0990 0.02 1 154 18 18 VAL HB H 2.0050 0.02 1 155 18 18 VAL HG1 H 0.9620 0.02 1 156 18 18 VAL HG2 H 0.9620 0.02 1 157 18 18 VAL CA C 61.9600 0.3 1 158 18 18 VAL CB C 32.6900 0.3 1 159 18 18 VAL CG1 C 21.1600 0.3 1 160 18 18 VAL CG2 C 21.1600 0.3 1 161 18 18 VAL N N 120.8900 0.2 1 162 19 19 CYS H H 8.6700 0.02 1 163 19 19 CYS HA H 4.6490 0.02 1 164 19 19 CYS HB2 H 2.2470 0.02 1 165 19 19 CYS HB3 H 3.6380 0.02 1 166 19 19 CYS CA C 54.8200 0.3 1 167 19 19 CYS CB C 39.6200 0.3 1 168 19 19 CYS N N 126.3200 0.2 1 169 20 20 ALA H H 8.1090 0.02 1 170 20 20 ALA HA H 4.0530 0.02 1 171 20 20 ALA HB H 1.3100 0.02 1 172 20 20 ALA CA C 52.1900 0.3 1 173 20 20 ALA CB C 19.4400 0.3 1 174 20 20 ALA N N 124.2300 0.2 1 175 21 21 SER H H 8.4560 0.02 1 176 21 21 SER HA H 4.1820 0.02 1 177 21 21 SER HB2 H 3.8490 0.02 1 178 21 21 SER HB3 H 3.8490 0.02 1 179 21 21 SER CA C 60.2000 0.3 1 180 21 21 SER CB C 62.9500 0.3 1 181 21 21 SER N N 115.4100 0.2 1 182 22 22 GLY H H 8.8800 0.02 1 183 22 22 GLY HA2 H 3.6100 0.02 1 184 22 22 GLY HA3 H 4.3130 0.02 1 185 22 22 GLY CA C 44.9000 0.3 1 186 22 22 GLY N N 114.1200 0.2 1 187 23 23 THR H H 8.1260 0.02 1 188 23 23 THR HA H 4.7160 0.02 1 189 23 23 THR HB H 3.7770 0.02 1 190 23 23 THR HG2 H 0.5000 0.02 1 191 23 23 THR CA C 59.5500 0.3 1 192 23 23 THR CB C 72.5700 0.3 1 193 23 23 THR CG2 C 22.1800 0.3 1 194 23 23 THR N N 110.6700 0.2 1 195 24 24 THR H H 9.3660 0.02 1 196 24 24 THR HA H 4.5000 0.02 1 197 24 24 THR HB H 4.0130 0.02 1 198 24 24 THR HG2 H 1.1250 0.02 1 199 24 24 THR CA C 60.4000 0.3 1 200 24 24 THR CB C 72.4470 0.3 1 201 24 24 THR CG2 C 21.8900 0.3 1 202 24 24 THR N N 112.1900 0.2 1 203 25 25 CYS H H 8.8450 0.02 1 204 25 25 CYS HA H 4.5690 0.02 1 205 25 25 CYS HB2 H 3.1490 0.02 1 206 25 25 CYS HB3 H 2.9150 0.02 1 207 25 25 CYS CA C 56.1800 0.3 1 208 25 25 CYS CB C 38.8600 0.3 1 209 25 25 CYS N N 122.0900 0.2 1 210 26 26 GLN H H 9.0410 0.02 1 211 26 26 GLN HA H 4.6020 0.02 1 212 26 26 GLN HB2 H 1.9290 0.02 1 213 26 26 GLN HB3 H 2.0670 0.02 1 214 26 26 GLN HG2 H 2.2460 0.02 2 215 26 26 GLN HG3 H 2.4250 0.02 2 216 26 26 GLN HE21 H 7.0300 0.02 1 217 26 26 GLN HE22 H 6.7340 0.02 1 218 26 26 GLN CA C 55.0300 0.3 1 219 26 26 GLN CB C 30.3300 0.3 1 220 26 26 GLN CG C 33.6300 0.3 1 221 26 26 GLN N N 133.5700 0.2 1 222 26 26 GLN NE2 N 112.3400 0.2 1 223 27 27 VAL H H 8.6420 0.02 1 224 27 27 VAL HA H 4.0560 0.02 1 225 27 27 VAL HB H 1.9200 0.02 1 226 27 27 VAL HG1 H 0.6740 0.02 1 227 27 27 VAL HG2 H 0.9110 0.02 1 228 27 27 VAL CA C 63.4500 0.3 1 229 27 27 VAL CB C 32.7100 0.3 1 230 27 27 VAL CG1 C 20.7800 0.3 1 231 27 27 VAL CG2 C 20.9000 0.3 1 232 27 27 VAL N N 125.5800 0.2 1 233 28 28 LEU H H 8.6430 0.02 1 234 28 28 LEU HA H 4.7050 0.02 1 235 28 28 LEU HB2 H 1.9190 0.02 2 236 28 28 LEU HB3 H 1.8000 0.02 2 237 28 28 LEU HG H 1.7960 0.02 1 238 28 28 LEU HD1 H 1.0200 0.02 2 239 28 28 LEU HD2 H 0.9160 0.02 2 240 28 28 LEU CA C 56.7000 0.3 1 241 28 28 LEU CB C 42.3400 0.3 1 242 28 28 LEU CG C 28.4800 0.3 1 243 28 28 LEU CD1 C 25.1800 0.3 2 244 28 28 LEU CD2 C 23.8000 0.3 2 245 28 28 LEU N N 130.4000 0.2 1 246 29 29 ASN H H 8.6130 0.02 1 247 29 29 ASN HA H 4.8930 0.02 1 248 29 29 ASN HB2 H 3.1980 0.02 1 249 29 29 ASN HB3 H 3.1980 0.02 1 250 29 29 ASN HD21 H 7.8160 0.02 1 251 29 29 ASN HD22 H 7.0360 0.02 1 252 29 29 ASN CA C 53.0000 0.3 1 253 29 29 ASN CB C 37.6000 0.3 1 254 29 29 ASN N N 115.5500 0.2 1 255 29 29 ASN ND2 N 115.4700 0.2 1 256 30 30 PRO HA H 4.1970 0.02 1 257 30 30 PRO HB2 H 1.2170 0.02 1 258 30 30 PRO HB3 H 2.2450 0.02 1 259 30 30 PRO HG2 H 2.0900 0.02 1 260 30 30 PRO HG3 H 1.8990 0.02 1 261 30 30 PRO HD2 H 3.6930 0.02 1 262 30 30 PRO HD3 H 3.9130 0.02 1 263 30 30 PRO CA C 65.9000 0.3 1 264 30 30 PRO CB C 31.9900 0.3 1 265 30 30 PRO CG C 28.2500 0.3 1 266 30 30 PRO CD C 51.1780 0.3 1 267 31 31 TYR H H 8.6500 0.02 1 268 31 31 TYR HA H 4.3960 0.02 1 269 31 31 TYR HB2 H 2.8890 0.02 1 270 31 31 TYR HB3 H 3.3840 0.02 1 271 31 31 TYR HD1 H 7.0810 0.02 3 272 31 31 TYR HD2 H 7.0810 0.02 3 273 31 31 TYR HE1 H 6.7680 0.02 3 274 31 31 TYR HE2 H 6.7680 0.02 3 275 31 31 TYR CA C 58.4100 0.3 1 276 31 31 TYR CB C 39.2500 0.3 1 277 31 31 TYR CD1 C 133.5300 0.3 3 278 31 31 TYR CD2 C 133.5300 0.3 3 279 31 31 TYR CE1 C 118.1800 0.3 3 280 31 31 TYR CE2 C 118.1800 0.3 3 281 31 31 TYR N N 112.7300 0.2 1 282 32 32 TYR H H 7.9210 0.02 1 283 32 32 TYR HA H 4.6010 0.02 1 284 32 32 TYR HB2 H 2.8350 0.02 1 285 32 32 TYR HB3 H 2.7380 0.02 1 286 32 32 TYR HD1 H 6.9070 0.02 3 287 32 32 TYR HD2 H 6.9070 0.02 3 288 32 32 TYR HE1 H 6.5370 0.02 3 289 32 32 TYR HE2 H 6.5370 0.02 3 290 32 32 TYR CA C 61.3300 0.3 1 291 32 32 TYR CB C 42.7100 0.3 1 292 32 32 TYR CD1 C 132.6800 0.3 3 293 32 32 TYR CD2 C 132.6800 0.3 3 294 32 32 TYR CE1 C 117.9100 0.3 3 295 32 32 TYR CE2 C 117.9100 0.3 3 296 32 32 TYR N N 124.7600 0.2 1 297 33 33 SER H H 6.7160 0.02 1 298 33 33 SER HA H 5.1910 0.02 1 299 33 33 SER HB2 H 2.8340 0.02 1 300 33 33 SER HB3 H 3.5360 0.02 1 301 33 33 SER CA C 56.1760 0.3 1 302 33 33 SER CB C 65.8800 0.3 1 303 33 33 SER N N 124.5200 0.2 1 304 34 34 GLN H H 9.0810 0.02 1 305 34 34 GLN HA H 4.8170 0.02 1 306 34 34 GLN HB2 H 1.6040 0.02 2 307 34 34 GLN HB3 H 1.8610 0.02 2 308 34 34 GLN HG2 H 2.0990 0.02 2 309 34 34 GLN HG3 H 2.0990 0.02 2 310 34 34 GLN HE21 H 7.7010 0.02 1 311 34 34 GLN HE22 H 6.7200 0.02 1 312 34 34 GLN CA C 54.4800 0.3 1 313 34 34 GLN CB C 34.5200 0.3 1 314 34 34 GLN CG C 33.9700 0.3 1 315 34 34 GLN N N 127.1400 0.2 1 316 34 34 GLN NE2 N 109.1800 0.2 1 317 35 35 CYS H H 8.5130 0.02 1 318 35 35 CYS HA H 5.0380 0.02 1 319 35 35 CYS HB2 H 3.0400 0.02 1 320 35 35 CYS HB3 H 2.8790 0.02 1 321 35 35 CYS CA C 53.7300 0.3 1 322 35 35 CYS CB C 37.7400 0.3 1 323 35 35 CYS N N 123.7500 0.2 1 324 36 36 LEU H H 9.0660 0.02 1 325 36 36 LEU HA H 4.4890 0.02 1 326 36 36 LEU HB2 H 1.5710 0.02 1 327 36 36 LEU HB3 H 1.5710 0.02 1 328 36 36 LEU HG H 1.3600 0.02 1 329 36 36 LEU HD1 H 0.9200 0.02 2 330 36 36 LEU HD2 H 0.9730 0.02 2 331 36 36 LEU CA C 56.1000 0.3 1 332 36 36 LEU CB C 47.7000 0.3 1 333 36 36 LEU CG C 27.1900 0.3 1 334 36 36 LEU CD1 C 25.7300 0.3 2 335 36 36 LEU CD2 C 23.4200 0.3 2 336 36 36 LEU N N 135.2500 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 4.7530 0.02 1 2 101 1 MAN H2 H 3.8050 0.02 1 3 101 1 MAN H3 H 3.7110 0.02 1 4 101 1 MAN H4 H 3.6070 0.02 1 5 101 1 MAN H5 H 3.5230 0.02 1 6 101 1 MAN H61 H 3.7260 0.02 2 7 101 1 MAN H62 H 3.8470 0.02 2 8 101 1 MAN C1 C 103.1000 0.3 1 9 101 1 MAN C2 C 72.7600 0.3 1 10 101 1 MAN C3 C 73.2000 0.3 1 11 101 1 MAN C4 C 69.5700 0.3 1 12 101 1 MAN C5 C 75.7920 0.3 1 13 101 1 MAN C6 C 63.7600 0.3 1 stop_ save_