data_25331 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Family 1 Carbohydrate-Binding Module from Trichoderma reesei Cel7A with O-mannose residues at Thr1 and Ser3 ; _BMRB_accession_number 25331 _BMRB_flat_file_name bmr25331.str _Entry_type original _Submission_date 2014-11-12 _Accession_date 2014-11-12 _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 Happs Renee M. . 2 Chen Liquen . . 3 Resch Michael G. . 4 Davis Mark F. . 5 Beckham Gregg T. . 6 Tan Zhongping . . 7 Crowley Michael F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 194 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-08-31 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25332 'Family 1 Carbohydrate-Binding Module from Trichoderma reesei Cel7A with O-mannose residues at Thr1, Ser3, and Ser14' stop_ _Original_release_date 2015-08-31 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; O-Glycosylation Effects on Family 1 Carbohydrate-Binding Module Solution Structures ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Happs Renee M. . 2 Chen Liquen . . 3 Resch Michael G. . 4 Davis Mark F. . 5 Beckham Gregg T. . 6 Tan Zhongping . . 7 Crowley Michael F. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Family 1 Carbohydrate-Binding Module from Trichoderma reesei Cel7A with O-mannose residues at Thr1 and Ser3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CBM_2M $CBM_2M 'SUGAR (ALPHA-D-MANNOSE)_1' $entity_MAN 'SUGAR (ALPHA-D-MANNOSE)_2' $entity_MAN 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_CBM_2M _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CBM_2M _Molecular_mass 3746.141 _Mol_thiol_state . _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 2015-11-25 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 BMRB 192 cellobiohydrolase 100.00 36 100.00 100.00 2.24e-15 BMRB 196 cellobiohydrolase 100.00 36 100.00 100.00 2.24e-15 BMRB 25332 CBM_3M 100.00 36 100.00 100.00 2.24e-15 BMRB 4057 "cellulose-binding domain" 100.00 36 97.22 97.22 1.91e-14 BMRB 4058 "cellulose-binding domain of Cellobiohydrolase I" 100.00 36 97.22 97.22 1.91e-14 BMRB 4059 "cellulose-binding domain" 100.00 36 97.22 97.22 1.91e-14 PDB 1AZ6 "Three-Dimensional Structures Of Three Engineered Cellulose- Binding Domains Of Cellobiohydrolase I From Trichoderma Reesei, Nmr" 100.00 36 97.22 97.22 1.91e-14 PDB 1AZH "Three-Dimensional Structures Of Three Engineered Cellulose- Binding Domains Of Cellobiohydrolase I From Trichoderma Reesei, Nmr" 100.00 36 97.22 97.22 1.91e-14 PDB 1AZJ "Three-Dimensional Structures Of Three Engineered Cellulose- Binding Domains Of Cellobiohydrolase I From Trichoderma Reesei, Nmr" 100.00 36 97.22 97.22 1.91e-14 PDB 1AZK "Three-Dimensional Structures Of Three Engineered Cellulose- Binding Domains Of Cellobiohydrolase I From Trichoderma Reesei, Nmr" 100.00 36 97.22 97.22 1.91e-14 PDB 1CBH "Determination Of The Three-Dimensional Structure Of The C- Terminal Domain Of Cellobiohydrolase I From Trichoderma Reesei. A St" 100.00 36 100.00 100.00 2.24e-15 PDB 2CBH "Determination Of The Three-Dimensional Structure Of The C- Terminal Domain Of Cellobiohydrolase I From Trichoderma Reesei. A St" 100.00 36 100.00 100.00 2.24e-15 PDB 2MWJ "Solution Structure Of Family 1 Carbohydrate-binding Module From Trichoderma Reesei Cel7a With O-mannose Residues At Thr1 And Se" 100.00 36 100.00 100.00 2.24e-15 PDB 2MWK "Family 1 Carbohydrate-binding Module From Trichoderma Reesei Cel7a With O-mannose Residues At Thr1, Ser3, And Ser14" 100.00 36 100.00 100.00 2.24e-15 EMBL CAA49596 "cellulose 1,4-beta-cellobiosidase [Trichoderma koningii]" 100.00 513 100.00 100.00 1.74e-14 GB AAG15502 "CBDCBHI-cohesin hybrid, partial [synthetic construct]" 100.00 210 100.00 100.00 4.53e-16 GB AAP57751 "Cip1 [Trichoderma reesei]" 100.00 316 97.22 100.00 6.62e-15 GB AAQ76092 "cellobiohydrolase I [Trichoderma viride]" 100.00 514 100.00 100.00 1.98e-14 GB AEP40512 "chimeric cellulase FnCel5A-TrCBM1-1 [synthetic construct]" 100.00 385 100.00 100.00 1.45e-18 GB AFP58843 "cellobiohydrolase I, partial [Trichoderma koningii]" 100.00 497 97.22 100.00 5.15e-14 PIR S45380 "cellulose 1,4-beta-cellobiosidase (EC 3.2.1.91) - fungus (Trichoderma koningii)" 100.00 513 100.00 100.00 1.74e-14 PRF 1003195A "cellobiohydrolase,beta glucan" 91.67 490 96.97 96.97 9.03e-12 REF XP_006961566 "carbohydrate-binding module family 1 [Trichoderma reesei QM6a]" 100.00 316 97.22 100.00 6.62e-15 REF XP_006969224 "glycoside hydrolase family 7 [Trichoderma reesei QM6a]" 100.00 514 100.00 100.00 1.85e-14 SP P62694 "RecName: Full=Exoglucanase 1; AltName: Full=1,4-beta-cellobiohydrolase; AltName: Full=Exocellobiohydrolase I; Short=CBHI; AltNa" 100.00 513 100.00 100.00 1.74e-14 SP P62695 "RecName: Full=Exoglucanase 1; AltName: Full=1,4-beta-cellobiohydrolase; AltName: Full=Exocellobiohydrolase I; Short=CBHI; AltNa" 100.00 513 100.00 100.00 1.74e-14 stop_ 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 $CBM_2M ascomycetes 51453 Eukaryota Fungi Trichoderma reesei 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 $CBM_2M 'chemical synthesis' . . . . . 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 $CBM_2M 1.7 mg 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' NaCl 30 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CBM_2M 1.7 mg 'natural abundance' D2O 100 % 'natural abundance' NaCl 30 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'chemical shift assignment' collection 'data analysis' 'peak picking' processing stop_ _Details . save_ save_XPLOR-NIH _Saveframe_category software _Name XPLOR-NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'employed use of a helium-cooled cryo-probe' 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-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_DQF-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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' 30 . mM pH 5 . pH pressure 1 . atm temperature 300 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 30 . mM pH 5 . pH pressure 1 . bar temperature 288 . 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 TSP H 1 'methyl protons' ppm -0.015 external direct . 'insert at center of experimental sample tube' . 1.0 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_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D DQF-COSY' '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 'SUGAR (ALPHA-D-MANNOSE)_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 1 101 1 MAN H1 H 4.879 . 1 stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D DQF-COSY' '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 'SUGAR (ALPHA-D-MANNOSE)_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 1 102 1 MAN H1 H 4.942 . 1 2 102 1 MAN H2 H 3.814 . 1 3 102 1 MAN H3 H 3.725 . 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D DQF-COSY' '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 CBM_2M _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 4.568 0.006 1 2 1 1 THR HB H 4.148 0.001 1 3 1 1 THR HG2 H 1.301 0.004 1 4 2 2 GLN H H 9.373 0.001 1 5 2 2 GLN HA H 4.920 0.003 1 6 2 2 GLN HB2 H 1.775 0.006 1 7 2 2 GLN HB3 H 1.568 0.004 1 8 2 2 GLN HG2 H 2.791 0.006 1 9 2 2 GLN HG3 H 2.319 0.007 1 10 2 2 GLN HE21 H 8.831 0.009 1 11 2 2 GLN HE22 H 7.291 0.000 1 12 3 3 SER H H 9.227 0.004 1 13 3 3 SER HA H 4.466 0.005 1 14 3 3 SER HB2 H 4.169 0.005 1 15 3 3 SER HB3 H 3.868 0.006 1 16 4 4 HIS H H 8.924 0.042 1 17 4 4 HIS HA H 3.959 0.003 1 18 4 4 HIS HB2 H 3.096 0.011 1 19 4 4 HIS HB3 H 2.882 0.008 1 20 4 4 HIS HD2 H 6.741 0.011 1 21 4 4 HIS HE1 H 8.507 0.002 1 22 5 5 TYR H H 9.460 0.005 1 23 5 5 TYR HA H 4.026 0.005 1 24 5 5 TYR HB2 H 3.524 0.006 1 25 5 5 TYR HB3 H 3.114 0.006 1 26 5 5 TYR HD1 H 6.790 0.006 3 27 5 5 TYR HD2 H 6.790 0.006 3 28 5 5 TYR HE1 H 6.425 0.004 3 29 5 5 TYR HE2 H 6.425 0.004 3 30 6 6 GLY H H 8.767 0.002 1 31 6 6 GLY HA2 H 4.410 0.002 1 32 6 6 GLY HA3 H 3.320 0.003 1 33 7 7 GLN H H 8.649 0.021 1 34 7 7 GLN HA H 4.317 0.004 1 35 7 7 GLN HB2 H 2.086 0.052 1 36 7 7 GLN HB3 H 1.608 0.001 1 37 7 7 GLN HG2 H 2.298 0.002 1 38 7 7 GLN HG3 H 1.012 0.001 1 39 7 7 GLN HE21 H 7.279 0.002 1 40 7 7 GLN HE22 H 6.993 0.002 1 41 8 8 CYS H H 8.008 0.001 1 42 8 8 CYS HA H 5.243 0.017 1 43 8 8 CYS HB2 H 3.514 0.012 1 44 8 8 CYS HB3 H 2.782 0.003 1 45 9 9 GLY H H 6.666 0.001 1 46 9 9 GLY HA2 H 4.229 0.007 1 47 9 9 GLY HA3 H 3.828 0.007 1 48 10 10 GLY H H 8.661 0.025 1 49 10 10 GLY HA2 H 4.259 0.051 1 50 10 10 GLY HA3 H 3.837 0.004 1 51 11 11 ILE H H 8.323 0.019 1 52 11 11 ILE HA H 3.782 0.001 1 53 11 11 ILE HB H 1.277 0.005 1 54 11 11 ILE HG12 H 1.494 0.005 1 55 11 11 ILE HG13 H 0.966 0.008 1 56 11 11 ILE HG2 H 0.900 0.003 1 57 11 11 ILE HD1 H 0.475 0.003 1 58 12 12 GLY H H 9.099 0.007 1 59 12 12 GLY HA2 H 4.313 0.005 1 60 12 12 GLY HA3 H 3.734 0.004 1 61 13 13 TYR H H 7.947 0.010 1 62 13 13 TYR HA H 4.578 0.002 1 63 13 13 TYR HB2 H 2.825 0.001 2 64 13 13 TYR HB3 H 2.825 0.001 2 65 13 13 TYR HD1 H 6.859 0.001 3 66 13 13 TYR HD2 H 6.859 0.001 3 67 13 13 TYR HE1 H 6.456 0.004 3 68 13 13 TYR HE2 H 6.456 0.004 3 69 13 13 TYR HH H 9.206 0.047 1 70 14 14 SER H H 8.329 0.006 1 71 14 14 SER HA H 4.481 0.006 1 72 14 14 SER HB2 H 3.746 0.005 1 73 14 14 SER HB3 H 3.605 0.006 1 74 15 15 GLY H H 5.318 0.002 1 75 15 15 GLY HA2 H 4.003 0.003 1 76 15 15 GLY HA3 H 3.743 0.001 1 77 16 16 PRO HA H 4.458 0.002 1 78 16 16 PRO HB2 H 2.316 0.003 1 79 16 16 PRO HB3 H 1.678 0.004 1 80 16 16 PRO HG2 H 2.044 0.002 2 81 16 16 PRO HG3 H 2.044 0.002 2 82 16 16 PRO HD2 H 3.468 0.004 1 83 16 16 PRO HD3 H 3.754 0.003 1 84 17 17 THR H H 8.242 0.003 1 85 17 17 THR HA H 4.681 0.005 1 86 17 17 THR HB H 4.554 0.003 1 87 17 17 THR HG2 H 1.319 0.004 1 88 18 18 VAL H H 7.447 0.004 1 89 18 18 VAL HA H 4.059 0.006 1 90 18 18 VAL HB H 1.996 0.007 1 91 18 18 VAL HG1 H 0.949 0.004 2 92 18 18 VAL HG2 H 0.979 0.002 2 93 19 19 CYS H H 8.732 0.003 1 94 19 19 CYS HA H 4.397 0.005 1 95 19 19 CYS HB2 H 3.642 0.004 1 96 19 19 CYS HB3 H 2.261 0.004 1 97 20 20 ALA H H 7.505 0.002 1 98 20 20 ALA HA H 4.371 0.002 1 99 20 20 ALA HB H 1.333 0.002 1 100 21 21 SER H H 8.714 0.001 1 101 21 21 SER HA H 4.179 0.001 1 102 21 21 SER HB2 H 3.832 0.002 2 103 21 21 SER HB3 H 3.832 0.002 2 104 22 22 GLY H H 8.903 0.005 1 105 22 22 GLY HA2 H 4.257 0.004 1 106 22 22 GLY HA3 H 3.598 0.005 1 107 23 23 THR H H 8.192 0.002 1 108 23 23 THR HA H 4.665 0.005 1 109 23 23 THR HB H 3.699 0.004 1 110 23 23 THR HG2 H 0.272 0.005 1 111 24 24 THR H H 9.375 0.003 1 112 24 24 THR HA H 4.498 0.004 1 113 24 24 THR HB H 4.015 0.003 1 114 24 24 THR HG2 H 1.111 0.004 1 115 25 25 CYS H H 8.874 0.005 1 116 25 25 CYS HA H 4.605 0.005 1 117 25 25 CYS HB2 H 3.174 0.005 1 118 25 25 CYS HB3 H 2.924 0.006 1 119 26 26 GLN H H 9.021 0.002 1 120 26 26 GLN HA H 4.575 0.004 1 121 26 26 GLN HB2 H 2.055 0.010 1 122 26 26 GLN HB3 H 1.926 0.010 1 123 26 26 GLN HG2 H 2.439 0.008 1 124 26 26 GLN HG3 H 2.243 0.003 1 125 26 26 GLN HE21 H 6.998 0.001 1 126 26 26 GLN HE22 H 6.733 0.002 1 127 27 27 VAL H H 8.681 0.005 1 128 27 27 VAL HA H 4.074 0.005 1 129 27 27 VAL HB H 1.926 0.004 1 130 27 27 VAL HG1 H 0.906 0.008 2 131 27 27 VAL HG2 H 0.680 0.004 2 132 28 28 LEU H H 8.655 0.003 1 133 28 28 LEU HA H 4.719 0.004 1 134 28 28 LEU HB2 H 1.937 0.007 1 135 28 28 LEU HB3 H 1.992 0.009 1 136 28 28 LEU HG H 1.818 0.003 1 137 28 28 LEU HD1 H 1.055 0.003 2 138 28 28 LEU HD2 H 0.935 0.004 2 139 29 29 ASN H H 8.626 0.002 1 140 29 29 ASN HA H 4.911 0.002 1 141 29 29 ASN HB2 H 3.209 0.004 2 142 29 29 ASN HB3 H 3.209 0.004 2 143 29 29 ASN HD21 H 7.826 0.001 1 144 29 29 ASN HD22 H 7.067 0.000 1 145 30 30 PRO HA H 4.208 0.007 1 146 30 30 PRO HB2 H 2.254 0.001 1 147 30 30 PRO HB3 H 1.245 0.002 1 148 30 30 PRO HG2 H 2.104 0.012 2 149 30 30 PRO HG3 H 2.104 0.012 2 150 30 30 PRO HD2 H 3.918 0.000 1 151 30 30 PRO HD3 H 3.726 0.006 1 152 31 31 TYR H H 8.700 0.003 1 153 31 31 TYR HA H 4.394 0.005 1 154 31 31 TYR HB2 H 3.385 0.004 1 155 31 31 TYR HB3 H 2.913 0.002 1 156 31 31 TYR HD1 H 7.093 0.003 3 157 31 31 TYR HD2 H 7.093 0.003 3 158 31 31 TYR HE1 H 6.772 0.001 3 159 31 31 TYR HE2 H 6.772 0.001 3 160 32 32 TYR H H 7.922 0.001 1 161 32 32 TYR HA H 4.607 0.007 1 162 32 32 TYR HB2 H 2.852 0.009 1 163 32 32 TYR HB3 H 2.742 0.002 1 164 32 32 TYR HD1 H 6.916 0.004 3 165 32 32 TYR HD2 H 6.916 0.004 3 166 32 32 TYR HE1 H 6.548 0.004 3 167 32 32 TYR HE2 H 6.548 0.004 3 168 33 33 SER H H 6.676 0.007 1 169 33 33 SER HA H 5.205 0.007 1 170 33 33 SER HB2 H 3.537 0.005 1 171 33 33 SER HB3 H 2.844 0.008 1 172 34 34 GLN H H 9.115 0.001 1 173 34 34 GLN HA H 4.789 0.000 1 174 34 34 GLN HB2 H 1.923 0.007 1 175 34 34 GLN HB3 H 1.564 0.006 1 176 34 34 GLN HG2 H 2.107 0.001 1 177 34 34 GLN HG3 H 2.023 0.024 1 178 34 34 GLN HE21 H 7.862 0.002 1 179 34 34 GLN HE22 H 6.711 0.004 1 180 35 35 CYS H H 8.486 0.002 1 181 35 35 CYS HA H 5.082 0.001 1 182 35 35 CYS HB2 H 3.052 0.003 2 183 35 35 CYS HB3 H 3.052 0.003 2 184 36 36 LEU H H 9.062 0.002 1 185 36 36 LEU HA H 4.518 0.005 1 186 36 36 LEU HB2 H 1.604 0.002 1 187 36 36 LEU HB3 H 1.568 0.005 1 188 36 36 LEU HG H 1.306 0.007 1 189 36 36 LEU HD1 H 1.029 0.002 2 190 36 36 LEU HD2 H 0.952 0.005 2 stop_ save_