data_11428 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N chemical shift assignments for a disulfide-deficient mutant of the starch-binding domain of glucoamylase ; _BMRB_accession_number 11428 _BMRB_flat_file_name bmr11428.str _Entry_type original _Submission_date 2011-02-13 _Accession_date 2011-02-14 _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 Sugimoto Hayuki . . 2 Noda Yasuo . . 3 Segawa Shin-ichi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 492 "15N chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-09-28 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4011 'Chemical shift assignments of the wild-type starch-binding domain of Aspersillus niger glucoamylase' stop_ _Original_release_date 2011-09-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR analysis of a kinetically trapped intermediate of a disulfide-deficient mutant of the starch-binding domain of glucoamylase' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21801731 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sugimoto Hayuki . . 2 Noda Yasuo . . 3 Segawa Shin-ichi . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 412 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 304 _Page_last 315 _Year 2011 _Details . loop_ _Keyword 'aromatic cluster' 'disulfide bond' NMR 'refolding intermediate' 'starch-binding domain' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'a disulfide-deficient mutant of the starch-binding domain of glucoamylase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'a disulfide-deficient mutant of the starch-binding domain of glucoamylase' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'a disulfide-deficient mutant of the starch-binding domain of glucoamylase' _Molecular_mass 12100 _Mol_thiol_state 'not present' loop_ _Biological_function 'carbohydrate-binding activity' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; TSGTTPTAVAVTFDLTATTT YGENIYLVGSISQLGDWETS DGIALSADKYTSSDPLWYVT VTLPAGESFEYKFIRIESDD SVEWESDPNREYTVPQAGGT STATVTDTWR ; loop_ _Residue_seq_code _Residue_label 1 THR 2 SER 3 GLY 4 THR 5 THR 6 PRO 7 THR 8 ALA 9 VAL 10 ALA 11 VAL 12 THR 13 PHE 14 ASP 15 LEU 16 THR 17 ALA 18 THR 19 THR 20 THR 21 TYR 22 GLY 23 GLU 24 ASN 25 ILE 26 TYR 27 LEU 28 VAL 29 GLY 30 SER 31 ILE 32 SER 33 GLN 34 LEU 35 GLY 36 ASP 37 TRP 38 GLU 39 THR 40 SER 41 ASP 42 GLY 43 ILE 44 ALA 45 LEU 46 SER 47 ALA 48 ASP 49 LYS 50 TYR 51 THR 52 SER 53 SER 54 ASP 55 PRO 56 LEU 57 TRP 58 TYR 59 VAL 60 THR 61 VAL 62 THR 63 LEU 64 PRO 65 ALA 66 GLY 67 GLU 68 SER 69 PHE 70 GLU 71 TYR 72 LYS 73 PHE 74 ILE 75 ARG 76 ILE 77 GLU 78 SER 79 ASP 80 ASP 81 SER 82 VAL 83 GLU 84 TRP 85 GLU 86 SER 87 ASP 88 PRO 89 ASN 90 ARG 91 GLU 92 TYR 93 THR 94 VAL 95 PRO 96 GLN 97 ALA 98 GLY 99 GLY 100 THR 101 SER 102 THR 103 ALA 104 THR 105 VAL 106 THR 107 ASP 108 THR 109 TRP 110 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-07 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 4011 "Starch binding domain" 97.27 108 99.07 99.07 2.87e-67 PDB 1AC0 "Glucoamylase, Granular Starch-Binding Domain Complex With Cyclodextrin, Nmr, Minimized Average Structure" 97.27 108 99.07 99.07 2.87e-67 PDB 1ACZ "Glucoamylase, Granular Starch-Binding Domain Complex With Cyclodextrin, Nmr, 5 Structures" 96.36 108 99.06 99.06 3.52e-66 PDB 1KUL "Glucoamylase, Granular Starch-Binding Domain, Nmr, 5 Structures" 97.27 108 99.07 99.07 2.87e-67 PDB 1KUM "Glucoamylase, Granular Starch-Binding Domain, Nmr, Minimized Average Structure" 97.27 108 99.07 99.07 2.87e-67 EMBL CAA25219 "glucoamylase G1 [Aspergillus niger]" 100.00 640 98.18 98.18 1.75e-63 EMBL CAA25303 "preproglucoamylase G1 [Aspergillus niger]" 100.00 640 98.18 98.18 1.75e-63 EMBL CAK38411 "glucan 1,4-alpha-glucosidase glaA-Aspergillus niger [Aspergillus niger]" 100.00 640 98.18 98.18 1.75e-63 GB AAB59296 "preproglucoamylase G1 [Aspergillus awamori]" 100.00 640 98.18 98.18 1.75e-63 GB AAP04499 "glucoamylase [Aspergillus niger]" 100.00 639 98.18 98.18 1.78e-63 GB AAT58037 "glucoamylase [Aspergillus ficuum]" 99.09 640 98.17 98.17 6.34e-63 GB AAT67041 "glucoamylase [Aspergillus niger]" 100.00 640 97.27 97.27 6.09e-63 GB ABV82763 "glucoamylase [synthetic construct]" 100.00 649 98.18 98.18 1.84e-63 PRF 1008149A "glucoamylase G1" 100.00 614 98.18 98.18 1.66e-63 REF XP_001390530 "glucoamylase [Aspergillus niger CBS 513.88]" 100.00 640 98.18 98.18 1.75e-63 SP P69327 "RecName: Full=Glucoamylase; AltName: Full=1,4-alpha-D-glucan glucohydrolase; AltName: Full=Glucan 1,4-alpha-glucosidase; Flags:" 100.00 640 98.18 98.18 1.75e-63 SP P69328 "RecName: Full=Glucoamylase; AltName: Full=1,4-alpha-D-glucan glucohydrolase; AltName: Full=Glucan 1,4-alpha-glucosidase; Flags:" 100.00 640 98.18 98.18 1.75e-63 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Aspergillus niger' 5061 Eukaryota Fungi Aspergillus niger 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 'recombinant technology' 'E. coli' Escherichia coli . pQE30 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 $entity 1 mM '[U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' H2O 95 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _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_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_3D_1H-15N_HSQC-NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N HSQC-NOESY-HSQC' _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' 0.08 . M pH 7.0 . pH pressure 1 . atm temperature 278 . 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 4.96 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '2D DQF-COSY' '3D 1H-15N HSQC-NOESY-HSQC' '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 'a disulfide-deficient mutant of the starch-binding domain of glucoamylase' _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 4 4 THR H H 8.23 0.03 5 2 4 4 THR HA H 4.40 0.03 5 3 4 4 THR HB H 4.18 0.03 5 4 4 4 THR HG2 H 1.18 0.03 5 5 4 4 THR N N 114.0 0.1 5 6 5 5 THR H H 8.46 0.03 5 7 5 5 THR HA H 4.43 0.03 5 8 5 5 THR HB H 4.18 0.03 5 9 5 5 THR HG2 H 1.28 0.03 5 10 5 5 THR N N 116.4 0.1 5 11 7 7 THR H H 8.42 0.03 1 12 7 7 THR HA H 4.25 0.03 1 13 7 7 THR HG2 H 1.22 0.03 1 14 7 7 THR N N 114.8 0.1 1 15 8 8 ALA H H 8.13 0.03 1 16 8 8 ALA HA H 4.67 0.03 1 17 8 8 ALA HB H 1.21 0.03 1 18 8 8 ALA N N 127.0 0.1 1 19 9 9 VAL H H 9.12 0.03 1 20 9 9 VAL HA H 4.08 0.03 1 21 9 9 VAL HB H 1.71 0.03 1 22 9 9 VAL HG1 H 0.80 0.03 2 23 9 9 VAL HG2 H 0.48 0.03 2 24 9 9 VAL N N 123.1 0.1 1 25 10 10 ALA H H 8.28 0.03 1 26 10 10 ALA HA H 4.51 0.03 1 27 10 10 ALA HB H 1.27 0.03 1 28 10 10 ALA N N 129.7 0.1 1 29 11 11 VAL H H 9.27 0.03 1 30 11 11 VAL HA H 4.44 0.03 1 31 11 11 VAL HB H 2.16 0.03 1 32 11 11 VAL HG1 H 1.02 0.03 2 33 11 11 VAL HG2 H 0.00 0.03 2 34 11 11 VAL N N 132.9 0.1 1 35 12 12 THR H H 9.27 0.03 1 36 12 12 THR HA H 5.11 0.03 1 37 12 12 THR HB H 4.03 0.03 1 38 12 12 THR HG2 H 1.22 0.03 1 39 12 12 THR N N 125.6 0.1 1 40 13 13 PHE H H 9.70 0.03 1 41 13 13 PHE HA H 4.73 0.03 1 42 13 13 PHE HB2 H 3.20 0.03 2 43 13 13 PHE HD1 H 7.17 0.03 3 44 13 13 PHE HD2 H 7.17 0.03 3 45 13 13 PHE HE1 H 6.38 0.03 3 46 13 13 PHE HE2 H 6.38 0.03 3 47 13 13 PHE HZ H 6.52 0.03 1 48 13 13 PHE N N 128.8 0.1 1 49 14 14 ASP H H 8.94 0.03 1 50 14 14 ASP HA H 5.33 0.03 1 51 14 14 ASP HB2 H 2.54 0.03 2 52 14 14 ASP N N 124.4 0.1 1 53 15 15 LEU H H 9.60 0.03 1 54 15 15 LEU HA H 5.08 0.03 1 55 15 15 LEU HB2 H 2.24 0.03 2 56 15 15 LEU HB3 H 0.53 0.03 2 57 15 15 LEU HD1 H 0.44 0.03 2 58 15 15 LEU HD2 H 0.17 0.03 2 59 15 15 LEU HG H 1.08 0.03 1 60 15 15 LEU N N 128.5 0.1 1 61 16 16 THR H H 8.97 0.03 1 62 16 16 THR HA H 4.86 0.03 1 63 16 16 THR HB H 4.32 0.03 1 64 16 16 THR HG2 H 1.26 0.03 1 65 16 16 THR N N 125.2 0.1 1 66 17 17 ALA H H 9.01 0.03 1 67 17 17 ALA HA H 4.50 0.03 1 68 17 17 ALA HB H 1.04 0.03 1 69 17 17 ALA N N 132.5 0.1 1 70 18 18 THR H H 8.75 0.03 1 71 18 18 THR HA H 4.88 0.03 1 72 18 18 THR HB H 4.04 0.03 1 73 18 18 THR HG2 H 1.27 0.03 1 74 18 18 THR N N 119.3 0.1 1 75 19 19 THR H H 9.04 0.03 1 76 19 19 THR HA H 4.72 0.03 1 77 19 19 THR N N 120.0 0.1 1 78 20 20 THR H H 8.87 0.03 1 79 20 20 THR HA H 4.61 0.03 1 80 20 20 THR HB H 4.23 0.03 1 81 20 20 THR HG2 H 1.15 0.03 1 82 20 20 THR N N 114.0 0.1 1 83 21 21 TYR H H 8.48 0.03 1 84 21 21 TYR HA H 4.28 0.03 1 85 21 21 TYR HB2 H 3.07 0.03 2 86 21 21 TYR HB3 H 2.89 0.03 2 87 21 21 TYR HD1 H 7.10 0.03 3 88 21 21 TYR HD2 H 7.10 0.03 3 89 21 21 TYR HE1 H 6.83 0.03 3 90 21 21 TYR HE2 H 6.83 0.03 3 91 21 21 TYR N N 122.9 0.1 1 92 22 22 GLY H H 8.78 0.03 1 93 22 22 GLY HA2 H 3.89 0.03 2 94 22 22 GLY HA3 H 3.34 0.03 2 95 22 22 GLY N N 116.8 0.1 1 96 23 23 GLU H H 7.58 0.03 1 97 23 23 GLU HA H 4.64 0.03 1 98 23 23 GLU HB2 H 1.99 0.03 2 99 23 23 GLU HB3 H 1.77 0.03 2 100 23 23 GLU N N 119.7 0.1 1 101 24 24 ASN H H 8.17 0.03 1 102 24 24 ASN HA H 5.22 0.03 1 103 24 24 ASN HB2 H 2.72 0.03 2 104 24 24 ASN HB3 H 2.51 0.03 2 105 24 24 ASN HD21 H 7.80 0.03 2 106 24 24 ASN HD22 H 6.81 0.03 2 107 24 24 ASN N N 121.2 0.1 1 108 24 24 ASN ND2 N 115.1 0.1 1 109 25 25 ILE H H 5.17 0.03 1 110 25 25 ILE HA H 4.95 0.03 1 111 25 25 ILE HB H 0.43 0.03 1 112 25 25 ILE HD1 H -0.38 0.03 1 113 25 25 ILE HG12 H -0.28 0.03 2 114 25 25 ILE HG2 H 0.74 0.03 1 115 25 25 ILE N N 119.2 0.1 1 116 26 26 TYR H H 9.02 0.03 1 117 26 26 TYR HA H 5.21 0.03 1 118 26 26 TYR HB2 H 2.55 0.03 2 119 26 26 TYR HB3 H 2.29 0.03 2 120 26 26 TYR HD1 H 6.62 0.03 3 121 26 26 TYR HD2 H 6.62 0.03 3 122 26 26 TYR HE1 H 6.18 0.03 3 123 26 26 TYR HE2 H 6.18 0.03 3 124 26 26 TYR N N 126.2 0.1 1 125 27 27 LEU H H 9.12 0.03 1 126 27 27 LEU HA H 4.62 0.03 1 127 27 27 LEU HB2 H 1.49 0.03 2 128 27 27 LEU HD1 H -0.08 0.03 2 129 27 27 LEU HD2 H -0.34 0.03 2 130 27 27 LEU HG H 0.78 0.03 1 131 27 27 LEU N N 124.6 0.1 1 132 28 28 VAL H H 8.39 0.03 1 133 28 28 VAL HA H 5.07 0.03 1 134 28 28 VAL HB H 1.90 0.03 1 135 28 28 VAL HG1 H 0.82 0.03 2 136 28 28 VAL HG2 H 0.73 0.03 2 137 28 28 VAL N N 120.5 0.1 1 138 29 29 GLY H H 7.37 0.03 1 139 29 29 GLY HA2 H 3.57 0.03 2 140 29 29 GLY HA3 H 2.63 0.03 2 141 29 29 GLY N N 105.4 0.1 1 142 30 30 SER H H 8.31 0.03 1 143 30 30 SER HA H 3.46 0.03 1 144 30 30 SER N N 111.3 0.1 1 145 31 31 ILE H H 6.58 0.03 1 146 31 31 ILE HA H 4.93 0.03 1 147 31 31 ILE HB H 2.28 0.03 1 148 31 31 ILE HD1 H 0.37 0.03 1 149 31 31 ILE HG12 H 0.86 0.03 2 150 31 31 ILE HG13 H 0.56 0.03 2 151 31 31 ILE HG2 H 1.08 0.03 1 152 31 31 ILE N N 111.2 0.1 1 153 32 32 SER H H 9.21 0.03 1 154 32 32 SER HA H 3.94 0.03 1 155 32 32 SER N N 122.5 0.1 1 156 33 33 GLN H H 9.50 0.03 1 157 33 33 GLN HA H 3.96 0.03 1 158 33 33 GLN HB2 H 1.77 0.03 2 159 33 33 GLN HB3 H 1.50 0.03 2 160 33 33 GLN HE21 H 7.72 0.03 2 161 33 33 GLN HE22 H 6.96 0.03 2 162 33 33 GLN HG2 H 2.67 0.03 2 163 33 33 GLN HG3 H 2.50 0.03 2 164 33 33 GLN N N 121.3 0.1 1 165 33 33 GLN NE2 N 109.6 0.1 1 166 34 34 LEU H H 7.30 0.03 1 167 34 34 LEU HA H 4.37 0.03 1 168 34 34 LEU HB2 H 1.37 0.03 2 169 34 34 LEU HD1 H 0.33 0.03 2 170 34 34 LEU HD2 H 0 0.03 2 171 34 34 LEU HG H 0.82 0.03 1 172 34 34 LEU N N 113.4 0.1 1 173 35 35 GLY H H 7.52 0.03 1 174 35 35 GLY HA2 H 3.99 0.03 2 175 35 35 GLY HA3 H 3.72 0.03 2 176 35 35 GLY N N 105.0 0.1 1 177 36 36 ASP H H 7.84 0.03 1 178 36 36 ASP HA H 4.19 0.03 1 179 36 36 ASP HB2 H 2.95 0.03 2 180 36 36 ASP HB3 H 2.29 0.03 2 181 36 36 ASP N N 124.2 0.1 1 182 37 37 TRP H H 7.63 0.03 1 183 37 37 TRP HA H 4.20 0.03 1 184 37 37 TRP HB2 H 3.70 0.03 2 185 37 37 TRP HD1 H 7.15 0.03 1 186 37 37 TRP HE1 H 10.16 0.03 1 187 37 37 TRP HE3 H 7.58 0.03 1 188 37 37 TRP HH2 H 6.72 0.03 1 189 37 37 TRP HZ2 H 7.44 0.03 1 190 37 37 TRP HZ3 H 7.03 0.03 1 191 37 37 TRP N N 104.8 0.1 1 192 37 37 TRP NE1 N 128.1 0.1 1 193 38 38 GLU H H 7.97 0.03 1 194 38 38 GLU HA H 4.67 0.03 1 195 38 38 GLU HB2 H 2.15 0.03 2 196 38 38 GLU HG2 H 2.44 0.03 2 197 38 38 GLU N N 122.1 0.1 1 198 39 39 THR H H 8.74 0.03 1 199 39 39 THR HA H 3.46 0.03 1 200 39 39 THR HG2 H 1.28 0.03 1 201 39 39 THR N N 119.9 0.1 1 202 40 40 SER H H 8.58 0.03 1 203 40 40 SER HA H 4.08 0.03 1 204 40 40 SER HB2 H 3.90 0.03 2 205 40 40 SER N N 116.5 0.1 1 206 41 41 ASP H H 7.54 0.03 1 207 41 41 ASP HA H 5.05 0.03 1 208 41 41 ASP HB2 H 3.08 0.03 2 209 41 41 ASP HB3 H 2.49 0.03 2 210 41 41 ASP N N 121.0 0.1 1 211 42 42 GLY H H 7.32 0.03 1 212 42 42 GLY HA2 H 4.12 0.03 2 213 42 42 GLY HA3 H 3.23 0.03 2 214 42 42 GLY N N 104.7 0.1 1 215 43 43 ILE H H 9.20 0.03 1 216 43 43 ILE HA H 4.30 0.03 1 217 43 43 ILE HB H 1.85 0.03 1 218 43 43 ILE HD1 H 0.82 0.03 1 219 43 43 ILE HG12 H 1.28 0.03 2 220 43 43 ILE HG2 H 0.88 0.03 1 221 43 43 ILE N N 120.9 0.1 1 222 44 44 ALA H H 8.82 0.03 1 223 44 44 ALA HA H 3.49 0.03 1 224 44 44 ALA HB H 1.20 0.03 1 225 44 44 ALA N N 131.2 0.1 1 226 45 45 LEU H H 7.92 0.03 1 227 45 45 LEU HA H 4.50 0.03 1 228 45 45 LEU HB2 H 2.17 0.03 2 229 45 45 LEU HB3 H 1.48 0.03 2 230 45 45 LEU HD1 H 0.99 0.03 2 231 45 45 LEU HD2 H 0.81 0.03 2 232 45 45 LEU HG H 1.66 0.03 1 233 45 45 LEU N N 124.0 0.1 1 234 46 46 SER H H 9.04 0.03 1 235 46 46 SER HA H 4.71 0.03 1 236 46 46 SER HB2 H 3.60 0.03 2 237 46 46 SER HB3 H 3.06 0.03 2 238 46 46 SER N N 112.4 0.1 1 239 47 47 ALA H H 8.84 0.03 1 240 47 47 ALA HA H 4.12 0.03 1 241 47 47 ALA HB H -0.02 0.03 1 242 47 47 ALA N N 131.2 0.1 1 243 48 48 ASP H H 8.38 0.03 1 244 48 48 ASP HA H 4.23 0.03 1 245 48 48 ASP HB2 H 2.93 0.03 2 246 48 48 ASP HB3 H 2.60 0.03 2 247 48 48 ASP N N 120.5 0.1 1 248 49 49 LYS H H 9.52 0.03 1 249 49 49 LYS HA H 4.50 0.03 1 250 49 49 LYS HB2 H 1.68 0.03 2 251 49 49 LYS HG2 H 2.02 0.03 2 252 49 49 LYS N N 120.3 0.1 1 253 50 50 TYR H H 7.54 0.03 1 254 50 50 TYR HA H 4.17 0.03 1 255 50 50 TYR HB2 H 2.99 0.03 2 256 50 50 TYR HB3 H 2.69 0.03 2 257 50 50 TYR HD1 H 6.56 0.03 3 258 50 50 TYR HD2 H 6.56 0.03 3 259 50 50 TYR HE1 H 7.24 0.03 3 260 50 50 TYR HE2 H 7.24 0.03 3 261 50 50 TYR N N 124.5 0.1 1 262 51 51 THR H H 7.81 0.03 1 263 51 51 THR HA H 4.71 0.03 1 264 51 51 THR HB H 3.81 0.03 1 265 51 51 THR HG2 H 1.25 0.03 1 266 51 51 THR N N 121.9 0.1 1 267 52 52 SER H H 8.77 0.03 1 268 52 52 SER HA H 4.07 0.03 1 269 52 52 SER HB2 H 3.95 0.03 2 270 52 52 SER N N 113.2 0.1 1 271 53 53 SER H H 7.84 0.03 1 272 53 53 SER HA H 4.27 0.03 1 273 53 53 SER HB2 H 3.74 0.03 2 274 53 53 SER N N 113.9 0.1 1 275 54 54 ASP H H 7.46 0.03 1 276 54 54 ASP HA H 4.93 0.03 1 277 54 54 ASP HB2 H 2.48 0.03 2 278 54 54 ASP HB3 H 2.31 0.03 2 279 54 54 ASP N N 121.6 0.1 1 280 55 55 PRO HA H 3.48 0.03 9 281 55 55 PRO HB2 H 1.56 0.03 9 282 55 55 PRO HD2 H 3.54 0.03 9 283 55 55 PRO HD3 H 3.12 0.03 9 284 55 55 PRO HG2 H 2.28 0.03 9 285 55 55 PRO HG3 H 1.92 0.03 9 286 56 56 LEU H H 7.62 0.03 1 287 56 56 LEU HA H 4.93 0.03 1 288 56 56 LEU HB2 H 1.46 0.03 2 289 56 56 LEU HD1 H 0.82 0.03 2 290 56 56 LEU HD2 H 0.70 0.03 2 291 56 56 LEU HG H 1.35 0.03 1 292 56 56 LEU N N 128.6 0.1 1 293 57 57 TRP H H 9.89 0.03 1 294 57 57 TRP HA H 5.10 0.03 1 295 57 57 TRP HB2 H 3.15 0.03 2 296 57 57 TRP HB3 H 2.84 0.03 2 297 57 57 TRP HD1 H 7.64 0.03 1 298 57 57 TRP HE1 H 9.54 0.03 1 299 57 57 TRP HE3 H 7.02 0.03 1 300 57 57 TRP HH2 H 7.52 0.03 1 301 57 57 TRP HZ2 H 7.41 0.03 1 302 57 57 TRP HZ3 H 7.19 0.03 1 303 57 57 TRP N N 129.6 0.1 1 304 57 57 TRP NE1 N 132.1 0.1 1 305 58 58 TYR H H 8.53 0.03 1 306 58 58 TYR HA H 6.58 0.03 1 307 58 58 TYR HB2 H 3.24 0.03 9 308 58 58 TYR HD1 H 7.03 0.03 3 309 58 58 TYR HD2 H 7.03 0.03 3 310 58 58 TYR HE1 H 6.84 0.03 3 311 58 58 TYR HE2 H 6.84 0.03 3 312 58 58 TYR N N 115.6 0.1 1 313 59 59 VAL H H 8.78 0.03 1 314 59 59 VAL HA H 4.49 0.03 1 315 59 59 VAL HB H 2.46 0.03 1 316 59 59 VAL HG1 H 1.09 0.03 2 317 59 59 VAL HG2 H 0.84 0.03 2 318 59 59 VAL N N 118.8 0.1 1 319 60 60 THR H H 8.76 0.03 1 320 60 60 THR HA H 5.66 0.03 1 321 60 60 THR HB H 3.85 0.03 1 322 60 60 THR HG2 H 1.06 0.03 1 323 60 60 THR N N 125.1 0.1 1 324 61 61 VAL H H 9.55 0.03 1 325 61 61 VAL HA H 4.45 0.03 1 326 61 61 VAL HB H 1.95 0.03 1 327 61 61 VAL HG1 H 0.91 0.03 2 328 61 61 VAL N N 127.8 0.1 1 329 62 62 THR H H 8.87 0.03 1 330 62 62 THR HA H 4.84 0.03 1 331 62 62 THR HB H 3.97 0.03 1 332 62 62 THR HG2 H 1.04 0.03 1 333 62 62 THR N N 124.2 0.1 1 334 63 63 LEU H H 9.23 0.03 1 335 63 63 LEU HA H 4.95 0.03 1 336 63 63 LEU HB2 H 1.61 0.03 2 337 63 63 LEU HD1 H 0.81 0.03 2 338 63 63 LEU HD2 H 0.57 0.03 2 339 63 63 LEU HG H 1.52 0.03 1 340 63 63 LEU N N 130.3 0.1 1 341 64 64 PRO HA H 4.51 0.03 1 342 64 64 PRO HB2 H 2.40 0.03 2 343 64 64 PRO HB3 H 1.95 0.03 2 344 64 64 PRO HD2 H 3.73 0.03 2 345 64 64 PRO HD3 H 3.23 0.03 2 346 65 65 ALA H H 8.33 0.03 1 347 65 65 ALA HA H 3.91 0.03 1 348 65 65 ALA HB H 1.31 0.03 1 349 65 65 ALA N N 125.0 0.1 1 350 66 66 GLY H H 7.51 0.03 1 351 66 66 GLY HA2 H 4.03 0.03 2 352 66 66 GLY HA3 H 3.60 0.03 2 353 66 66 GLY N N 110.9 0.1 1 354 67 67 GLU H H 7.39 0.03 1 355 67 67 GLU HA H 4.34 0.03 1 356 67 67 GLU HB2 H 2.15 0.03 2 357 67 67 GLU N N 121.7 0.1 1 358 68 68 SER H H 8.92 0.03 1 359 68 68 SER HA H 5.65 0.03 1 360 68 68 SER HB2 H 3.91 0.03 2 361 68 68 SER HB3 H 3.74 0.03 2 362 68 68 SER N N 121.4 0.1 1 363 69 69 PHE H H 8.60 0.03 1 364 69 69 PHE HA H 5.00 0.03 1 365 69 69 PHE HB2 H 3.19 0.03 2 366 69 69 PHE HD1 H 6.89 0.03 3 367 69 69 PHE HD2 H 6.89 0.03 3 368 69 69 PHE HE1 H 7.00 0.03 3 369 69 69 PHE HE2 H 7.00 0.03 3 370 69 69 PHE N N 118.7 0.1 1 371 70 70 GLU H H 8.91 0.03 1 372 70 70 GLU HA H 5.91 0.03 1 373 70 70 GLU HB2 H 2.24 0.03 2 374 70 70 GLU HB3 H 2.45 0.03 4 375 70 70 GLU HG2 H 2.45 0.03 4 376 70 70 GLU HG3 H 2.45 0.03 4 377 70 70 GLU N N 120.2 0.1 1 378 71 71 TYR H H 9.02 0.03 1 379 71 71 TYR HA H 5.27 0.03 1 380 71 71 TYR HB2 H 2.88 0.03 2 381 71 71 TYR HD1 H 6.87 0.03 3 382 71 71 TYR HD2 H 6.87 0.03 3 383 71 71 TYR HE1 H 7.01 0.03 3 384 71 71 TYR HE2 H 7.01 0.03 3 385 71 71 TYR N N 117.0 0.1 1 386 72 72 LYS H H 9.20 0.03 1 387 72 72 LYS HA H 4.21 0.03 1 388 72 72 LYS HB2 H 1.91 0.03 2 389 72 72 LYS N N 118.2 0.1 1 390 73 73 PHE H H 8.99 0.03 1 391 73 73 PHE HA H 5.60 0.03 1 392 73 73 PHE HB2 H 3.11 0.03 2 393 73 73 PHE HB3 H 2.78 0.03 2 394 73 73 PHE HD1 H 6.66 0.03 3 395 73 73 PHE HD2 H 6.66 0.03 3 396 73 73 PHE HE1 H 7.74 0.03 3 397 73 73 PHE HE2 H 7.74 0.03 3 398 73 73 PHE HZ H 7.04 0.03 1 399 73 73 PHE N N 116.7 0.1 1 400 74 74 ILE H H 9.03 0.03 1 401 74 74 ILE HA H 5.37 0.03 1 402 74 74 ILE HB H 1.26 0.03 1 403 74 74 ILE HD1 H 0.20 0.03 1 404 74 74 ILE HG12 H 1.16 0.03 2 405 74 74 ILE HG13 H 0.69 0.03 2 406 74 74 ILE HG2 H -0.26 0.03 1 407 74 74 ILE N N 110.8 0.1 1 408 75 75 ARG H H 9.23 0.03 1 409 75 75 ARG HA H 4.77 0.03 1 410 75 75 ARG N N 120.9 0.1 1 411 76 76 ILE H H 8.84 0.03 1 412 76 76 ILE HA H 4.89 0.03 1 413 76 76 ILE HB H 1.74 0.03 1 414 76 76 ILE HD1 H 0.20 0.03 1 415 76 76 ILE HG12 H 1.27 0.03 2 416 76 76 ILE HG13 H 0.82 0.03 2 417 76 76 ILE HG2 H 0.88 0.03 1 418 76 76 ILE N N 120.8 0.1 1 419 77 77 GLU H H 8.94 0.03 1 420 77 77 GLU HA H 4.37 0.03 1 421 77 77 GLU HB2 H 2.27 0.03 2 422 77 77 GLU HB3 H 2.22 0.03 2 423 77 77 GLU HG2 H 2.38 0.03 2 424 77 77 GLU N N 126.8 0.1 1 425 78 78 SER H H 9.30 0.03 1 426 78 78 SER HA H 4.18 0.03 1 427 78 78 SER HB2 H 3.86 0.03 2 428 78 78 SER N N 117.6 0.1 1 429 79 79 ASP H H 7.64 0.03 1 430 79 79 ASP HA H 4.59 0.03 1 431 79 79 ASP HB2 H 3.07 0.03 2 432 79 79 ASP HB3 H 2.52 0.03 2 433 79 79 ASP N N 119.6 0.1 1 434 80 80 ASP H H 8.22 0.03 1 435 80 80 ASP HA H 4.20 0.03 1 436 80 80 ASP HB2 H 3.15 0.03 2 437 80 80 ASP HB3 H 2.83 0.03 2 438 80 80 ASP N N 113.4 0.1 1 439 81 81 SER H H 8.14 0.03 1 440 81 81 SER HA H 4.28 0.03 1 441 81 81 SER HB2 H 3.87 0.03 2 442 81 81 SER N N 117.2 0.1 1 443 82 82 VAL H H 8.42 0.03 1 444 82 82 VAL HA H 4.99 0.03 1 445 82 82 VAL HB H 1.95 0.03 1 446 82 82 VAL HG1 H 0.87 0.03 2 447 82 82 VAL HG2 H 0.56 0.03 2 448 82 82 VAL N N 120.2 0.1 1 449 83 83 GLU H H 9.44 0.03 1 450 83 83 GLU HA H 4.95 0.03 1 451 83 83 GLU HB2 H 2.09 0.03 2 452 83 83 GLU HB3 H 1.95 0.03 2 453 83 83 GLU HG2 H 2.34 0.03 2 454 83 83 GLU N N 128.6 0.1 1 455 84 84 TRP H H 9.39 0.03 1 456 84 84 TRP HA H 4.79 0.03 1 457 84 84 TRP HB2 H 3.42 0.03 2 458 84 84 TRP HB3 H 3.07 0.03 2 459 84 84 TRP HD1 H 7.30 0.03 1 460 84 84 TRP HE1 H 10.49 0.03 1 461 84 84 TRP HE3 H 7.24 0.03 1 462 84 84 TRP HH2 H 7.35 0.03 1 463 84 84 TRP HZ2 H 7.50 0.03 1 464 84 84 TRP HZ3 H 7.04 0.03 1 465 84 84 TRP N N 126.7 0.1 1 466 84 84 TRP NE1 N 130.6 0.1 1 467 85 85 GLU H H 7.58 0.03 1 468 85 85 GLU HA H 3.62 0.03 1 469 85 85 GLU HB2 H 1.85 0.03 2 470 85 85 GLU HG2 H 2.04 0.03 2 471 85 85 GLU N N 119.7 0.1 1 472 86 86 SER H H 8.13 0.03 9 473 86 86 SER HA H 3.90 0.03 9 474 86 86 SER N N 122.1 0.1 9 475 87 87 ASP H H 8.58 0.03 1 476 87 87 ASP HA H 4.13 0.03 1 477 87 87 ASP HB2 H 2.58 0.03 2 478 87 87 ASP HB3 H 2.37 0.03 2 479 87 87 ASP N N 121.4 0.1 1 480 88 88 PRO HA H 4.47 0.03 9 481 88 88 PRO HB2 H 2.28 0.03 9 482 88 88 PRO HD2 H 3.41 0.03 9 483 88 88 PRO HG2 H 1.92 0.03 9 484 88 88 PRO HG3 H 1.56 0.03 9 485 89 89 ASN H H 8.64 0.03 1 486 89 89 ASN HA H 4.34 0.03 1 487 89 89 ASN HB2 H 2.92 0.03 2 488 89 89 ASN HB3 H 2.70 0.03 2 489 89 89 ASN HD21 H 8.04 0.03 2 490 89 89 ASN HD22 H 6.45 0.03 2 491 89 89 ASN N N 114.9 0.1 1 492 89 89 ASN ND2 N 111.3 0.1 1 493 90 90 ARG H H 8.58 0.03 1 494 90 90 ARG HA H 4.13 0.03 1 495 90 90 ARG HB2 H 1.13 0.03 2 496 90 90 ARG HB3 H -0.09 0.03 2 497 90 90 ARG HG2 H 1.36 0.03 2 498 90 90 ARG N N 123.1 0.1 1 499 91 91 GLU H H 8.55 0.03 1 500 91 91 GLU HA H 5.25 0.03 1 501 91 91 GLU HB2 H 2.18 0.03 2 502 91 91 GLU HB3 H 1.85 0.03 2 503 91 91 GLU N N 117.6 0.1 1 504 92 92 TYR H H 8.28 0.03 1 505 92 92 TYR HA H 4.58 0.03 1 506 92 92 TYR HB2 H 3.01 0.03 2 507 92 92 TYR HB3 H 1.70 0.03 2 508 92 92 TYR HD1 H 7.00 0.03 3 509 92 92 TYR HD2 H 7.00 0.03 3 510 92 92 TYR HE1 H 6.54 0.03 3 511 92 92 TYR HE2 H 6.54 0.03 3 512 92 92 TYR N N 123.1 0.1 1 513 93 93 THR H H 6.45 0.03 1 514 93 93 THR HA H 4.69 0.03 1 515 93 93 THR HB H 3.41 0.03 1 516 93 93 THR HG2 H 0.79 0.03 1 517 93 93 THR N N 121.3 0.1 1 518 94 94 VAL H H 8.77 0.03 1 519 94 94 VAL HA H 3.81 0.03 1 520 94 94 VAL HB H 2.28 0.03 1 521 94 94 VAL HG1 H 1.34 0.03 2 522 94 94 VAL HG2 H 1.07 0.03 2 523 94 94 VAL N N 128.7 0.1 1 524 95 95 PRO HA H 4.22 0.03 9 525 95 95 PRO HB2 H 2.36 0.03 9 526 95 95 PRO HB3 H 1.80 0.03 9 527 95 95 PRO HD2 H 3.32 0.03 9 528 95 95 PRO HG2 H 1.86 0.03 9 529 96 96 GLN H H 8.11 0.03 1 530 96 96 GLN HA H 4.11 0.03 1 531 96 96 GLN HB2 H 2.08 0.03 2 532 96 96 GLN HB3 H 1.76 0.03 2 533 96 96 GLN HE21 H 7.73 0.03 2 534 96 96 GLN HE22 H 7.01 0.03 2 535 96 96 GLN HG2 H 2.33 0.03 2 536 96 96 GLN N N 117.5 0.1 1 537 96 96 GLN NE2 N 113.5 0.1 1 538 97 97 ALA HA H 4.37 0.03 9 539 97 97 ALA HB H 0.66 0.03 9 540 98 98 GLY H H 8.55 0.03 1 541 98 98 GLY HA2 H 4.12 0.03 2 542 98 98 GLY HA3 H 3.82 0.03 2 543 98 98 GLY N N 109.0 0.1 1 544 99 99 GLY H H 8.69 0.03 1 545 99 99 GLY HA2 H 4.05 0.03 2 546 99 99 GLY HA3 H 3.84 0.03 2 547 99 99 GLY N N 111.3 0.1 1 548 100 100 THR H H 8.51 0.03 9 549 100 100 THR HA H 4.19 0.03 9 550 100 100 THR HG2 H 1.33 0.03 9 551 100 100 THR N N 124.5 0.1 9 552 101 101 SER H H 8.73 0.03 1 553 101 101 SER HA H 4.59 0.03 1 554 101 101 SER HB2 H 4.10 0.03 2 555 101 101 SER N N 117.0 0.1 1 556 102 102 THR H H 7.86 0.03 1 557 102 102 THR HA H 5.21 0.03 1 558 102 102 THR HB H 4.24 0.03 1 559 102 102 THR HG2 H 1.27 0.03 1 560 102 102 THR N N 112.3 0.1 1 561 103 103 ALA H H 8.33 0.03 1 562 103 103 ALA HA H 4.54 0.03 1 563 103 103 ALA HB H 1.37 0.03 1 564 103 103 ALA N N 122.7 0.1 1 565 104 104 THR H H 8.61 0.03 1 566 104 104 THR HA H 5.16 0.03 1 567 104 104 THR HB H 3.78 0.03 1 568 104 104 THR HG2 H 1.02 0.03 1 569 104 104 THR N N 117.2 0.1 1 570 105 105 VAL H H 9.42 0.03 1 571 105 105 VAL HA H 3.97 0.03 1 572 105 105 VAL HB H 1.37 0.03 1 573 105 105 VAL HG1 H 0.76 0.03 2 574 105 105 VAL HG2 H -0.29 0.03 2 575 105 105 VAL N N 132.9 0.1 1 576 106 106 THR H H 8.71 0.03 1 577 106 106 THR HA H 5.04 0.03 1 578 106 106 THR HB H 4.02 0.03 1 579 106 106 THR HG2 H 1.23 0.03 1 580 106 106 THR N N 124.4 0.1 1 581 107 107 ASP H H 8.79 0.03 1 582 107 107 ASP HA H 5.41 0.03 1 583 107 107 ASP HB2 H 2.69 0.03 2 584 107 107 ASP N N 127.3 0.1 1 585 108 108 THR H H 9.28 0.03 1 586 108 108 THR HA H 4.88 0.03 1 587 108 108 THR HB H 4.02 0.03 1 588 108 108 THR HG2 H 1.39 0.03 1 589 108 108 THR N N 117.6 0.1 1 590 109 109 TRP H H 8.54 0.03 1 591 109 109 TRP HA H 4.60 0.03 1 592 109 109 TRP HB2 H 3.25 0.03 9 593 109 109 TRP HD1 H 7.18 0.03 1 594 109 109 TRP HE1 H 10.79 0.03 1 595 109 109 TRP HH2 H 7.27 0.03 1 596 109 109 TRP HZ2 H 7.31 0.03 1 597 109 109 TRP HZ3 H 6.67 0.03 1 598 109 109 TRP N N 128.6 0.1 1 599 109 109 TRP NE1 N 133.4 0.1 1 600 110 110 ARG HA H 4.44 0.03 1 601 110 110 ARG N N 135.9 0.1 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 1 6 '2,7' '3,8' '4,4,4,9,9,9' '5,10' stop_ save_