data_4241 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N Assignments of Internal xylan binding domain from XYLD ; _BMRB_accession_number 4241 _BMRB_flat_file_name bmr4241.str _Entry_type original _Submission_date 1998-10-09 _Accession_date 1998-10-09 _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 Simpson Peter J. . 2 Bolam David N. . 3 Cooper Alan . . 4 Ciruela Antonio . . 5 Hazlewood Geoffrey P. . 6 Gilbert Harry J. . 7 Williamson Michael P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 438 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-11-29 original author . stop_ _Original_release_date 1999-11-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Three-Dimensional Structure of a Family IIb Xylan Binding Domain: Evidence that the Orientation of the Solvent-Exposed Tryptophans Determines the Ligand Specificity of Type II Polysaccharide Binding Domains. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99354418 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Simpson Peter J. . 2 Bolam David N. . 3 Cooper Alan . . 4 Ciruela Antonio . . 5 Hazlewood Geoffrey P. . 6 Gilbert Harry J. . 7 Williamson Michael P. . stop_ _Journal_abbreviation Structure _Journal_volume 7 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 853 _Page_last 864 _Year 1999 _Details . loop_ _Keyword cellulose 'Xylanase D (XYLD)' 'Xylan binding domain (XBD)' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_citation_one _Saveframe_category citation _Citation_full ; Wishart, D. S., Bigam, C. G., Yao, J., Abildgaard, F., Dyson, H. J., Oldfield, E., Markley, J. L., and Sykes, B. D. J. Biomol. NMR 6, 135-140 (1995). ; _Citation_title '1H, 13C and 15N chemical shift referencing in biomolecular NMR.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8589602 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wishart 'D S' S. . 2 Bigam 'C G' G. . 3 Yao J . . 4 Abildgaard F . . 5 Dyson 'H J' J. . 6 Oldfield E . . 7 Markley 'J L' L. . 8 Sykes 'B D' D. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 6 _Journal_issue 2 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 135 _Page_last 140 _Year 1995 _Details ; A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here. ; save_ ################################## # Molecular system description # ################################## save_system_XBD1 _Saveframe_category molecular_system _Mol_system_name 'Internal xylan binding domain from XYLD' _Abbreviation_common XBD1 _Enzyme_commission_number 3.2.1.37 loop_ _Mol_system_component_name _Mol_label XBD1-XYLD $XBD1-XYLD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'fully oxidized' loop_ _Biological_function 'Xylan binding' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_XBD1-XYLD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'xylanase D' _Abbreviation_common XYLD _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; TGCSVTATRAEEWSDRFNVT YSVSGSSAWTVNLALNGSQT IQASWNANVTGSGSTRTVTP NGSGNTFGVTVMKNGSSTTP AATCAGS ; loop_ _Residue_seq_code _Residue_label 1 THR 2 GLY 3 CYS 4 SER 5 VAL 6 THR 7 ALA 8 THR 9 ARG 10 ALA 11 GLU 12 GLU 13 TRP 14 SER 15 ASP 16 ARG 17 PHE 18 ASN 19 VAL 20 THR 21 TYR 22 SER 23 VAL 24 SER 25 GLY 26 SER 27 SER 28 ALA 29 TRP 30 THR 31 VAL 32 ASN 33 LEU 34 ALA 35 LEU 36 ASN 37 GLY 38 SER 39 GLN 40 THR 41 ILE 42 GLN 43 ALA 44 SER 45 TRP 46 ASN 47 ALA 48 ASN 49 VAL 50 THR 51 GLY 52 SER 53 GLY 54 SER 55 THR 56 ARG 57 THR 58 VAL 59 THR 60 PRO 61 ASN 62 GLY 63 SER 64 GLY 65 ASN 66 THR 67 PHE 68 GLY 69 VAL 70 THR 71 VAL 72 MET 73 LYS 74 ASN 75 GLY 76 SER 77 SER 78 THR 79 THR 80 PRO 81 ALA 82 ALA 83 THR 84 CYS 85 ALA 86 GLY 87 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 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 4623 "XYLANASE D" 100.00 87 98.85 98.85 5.66e-50 PDB 1E5B "Internal Xylan Binding Domain From C. Fimi Xyn10a, R262g Mutant" 100.00 87 98.85 98.85 5.66e-50 PDB 1E5C "Internal Xylan Binding Domain From C. Fimi Xyn10a, R262g Mutant" 100.00 87 98.85 98.85 5.66e-50 PDB 1XBD "Internal Xylan Binding Domain From Cellulomonas Fimi Xylanase D, Nmr, 5 Structures" 100.00 87 100.00 100.00 2.28e-51 PDB 2XBD "Internal Xylan Binding Domain From Cellulomonas Fimi Xylanase D, Nmr, Minimized Average Structure" 100.00 87 100.00 100.00 2.28e-51 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $XBD1-XYLD . 1708 eubacteria . Cellulomonas fimi 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 $XBD1-XYLD 'recombinant technology' 'E. coli' Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $XBD1-XYLD 1.0 mM '[U-99% 15N]' sodium_phosphate 50 mM . stop_ save_ ############################ # Computer software used # ############################ save_software_one _Saveframe_category software _Name FELIX _Version 97.0 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_NMR_spectrometer_two _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_three _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label $sample_one save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_one save_ save_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_one save_ save_E._COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'E. COSY' _Sample_label $sample_one save_ save_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_one save_ save_NOESY-HMQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-HMQC _Sample_label $sample_one save_ save_TOCSY-HMQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HMQC _Sample_label $sample_one save_ save_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_one save_ save_HNHB_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label $sample_one save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'E. COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-HMQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HMQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.1 n/a temperature 310 0.3 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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 _Indirect_shift_ratio_citation_label TSP H 1 'methyl protons' ppm 0.00 internal direct cylindrical internal parallel_to_Bo . $citation_one TSP N 15 'methyl protons' ppm . . indirect . . . 0.101329118 $citation_one 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_chemical_shift_assignment_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name XBD1-XYLD _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 THR H H 8.33 0.01 1 2 . 1 THR HA H 4.52 0.01 1 3 . 1 THR HB H 4.40 0.01 1 4 . 1 THR HG2 H 1.27 0.01 1 5 . 2 GLY H H 8.33 0.01 1 6 . 2 GLY HA2 H 4.01 0.01 2 7 . 2 GLY HA3 H 4.13 0.01 2 8 . 2 GLY N N 111.1 0.1 1 9 . 3 CYS H H 8.17 0.01 1 10 . 3 CYS HA H 5.11 0.01 1 11 . 3 CYS HB2 H 3.16 0.01 1 12 . 3 CYS HB3 H 3.335 0.01 1 13 . 3 CYS N N 116.9 0.1 1 14 . 4 SER H H 8.72 0.01 1 15 . 4 SER HA H 4.835 0.01 1 16 . 4 SER HB2 H 3.77 0.01 1 17 . 4 SER HB3 H 3.77 0.01 1 18 . 4 SER N N 117.9 0.1 1 19 . 5 VAL H H 8.70 0.01 1 20 . 5 VAL HA H 5.185 0.01 1 21 . 5 VAL HB H 1.73 0.01 1 22 . 5 VAL HG1 H 0.69 0.01 1 23 . 5 VAL HG2 H 0.765 0.01 1 24 . 5 VAL N N 121.0 0.1 1 25 . 6 THR H H 8.57 0.01 1 26 . 6 THR HA H 4.61 0.01 1 27 . 6 THR HB H 3.985 0.01 1 28 . 6 THR HG2 H 1.15 0.01 1 29 . 6 THR N N 122.1 0.1 1 30 . 7 ALA H H 8.75 0.01 1 31 . 7 ALA HA H 4.745 0.01 1 32 . 7 ALA HB H 1.075 0.01 1 33 . 7 ALA N N 129.3 0.1 1 34 . 8 THR H H 8.89 0.01 1 35 . 8 THR HA H 4.345 0.01 1 36 . 8 THR HB H 3.82 0.01 1 37 . 8 THR HG2 H 1.135 0.01 1 38 . 8 THR N N 119.2 0.1 1 39 . 9 ARG H H 8.79 0.01 1 40 . 9 ARG HA H 4.33 0.01 1 41 . 9 ARG HB2 H 1.73 0.01 1 42 . 9 ARG HB3 H 2.04 0.01 1 43 . 9 ARG HG2 H 1.48 0.01 2 44 . 9 ARG HG3 H 1.70 0.01 2 45 . 9 ARG HD2 H 3.06 0.01 1 46 . 9 ARG HD3 H 3.06 0.01 1 47 . 9 ARG HE H 7.62 0.01 1 48 . 9 ARG N N 128.4 0.1 1 49 . 9 ARG NE N 86.5 0.1 1 50 . 10 ALA H H 8.53 0.01 1 51 . 10 ALA HA H 4.645 0.01 1 52 . 10 ALA HB H 1.39 0.01 1 53 . 10 ALA N N 130.6 0.1 1 54 . 11 GLU H H 8.895 0.01 1 55 . 11 GLU HA H 3.74 0.01 1 56 . 11 GLU HB2 H 1.76 0.01 1 57 . 11 GLU HB3 H 0.935 0.01 1 58 . 11 GLU HG2 H 2.07 0.01 2 59 . 11 GLU HG3 H 2.145 0.01 2 60 . 11 GLU N N 123.25 0.1 1 61 . 12 GLU H H 7.725 0.01 1 62 . 12 GLU HA H 4.695 0.01 1 63 . 12 GLU HB2 H 1.86 0.01 2 64 . 12 GLU HB3 H 1.96 0.01 2 65 . 12 GLU HG2 H 2.32 0.01 2 66 . 12 GLU HG3 H 2.35 0.01 2 67 . 12 GLU N N 119.75 0.1 1 68 . 13 TRP H H 9.07 0.01 1 69 . 13 TRP HA H 5.08 0.01 1 70 . 13 TRP HB2 H 3.30 0.01 1 71 . 13 TRP HB3 H 3.76 0.01 1 72 . 13 TRP HD1 H 7.375 0.01 1 73 . 13 TRP HE1 H 10.03 0.01 1 74 . 13 TRP HE3 H 7.54 0.01 1 75 . 13 TRP HZ2 H 7.38 0.01 1 76 . 13 TRP HZ3 H 6.83 0.01 1 77 . 13 TRP HH2 H 7.08 0.01 1 78 . 13 TRP N N 126.15 0.1 1 79 . 13 TRP NE1 N 129.2 0.1 1 80 . 14 SER H H 9.11 0.01 1 81 . 14 SER HA H 4.665 0.01 1 82 . 14 SER HB2 H 4.06 0.01 2 83 . 14 SER HB3 H 4.275 0.01 2 84 . 14 SER N N 116.0 0.1 1 85 . 15 ASP H H 8.62 0.01 1 86 . 15 ASP HA H 4.95 0.01 1 87 . 15 ASP HB2 H 3.005 0.01 1 88 . 15 ASP HB3 H 2.77 0.01 1 89 . 15 ASP N N 114.1 0.1 1 90 . 16 ARG H H 7.79 0.01 1 91 . 16 ARG HA H 5.76 0.01 1 92 . 16 ARG HB2 H 1.72 0.01 1 93 . 16 ARG HB3 H 2.02 0.01 1 94 . 16 ARG HG2 H 1.365 0.01 2 95 . 16 ARG HG3 H 1.68 0.01 2 96 . 16 ARG HD2 H 2.62 0.01 2 97 . 16 ARG HD3 H 2.68 0.01 2 98 . 16 ARG HE H 6.88 0.01 1 99 . 16 ARG N N 118.9 0.1 1 100 . 16 ARG NE N 86.0 0.1 1 101 . 17 PHE H H 9.025 0.01 1 102 . 17 PHE HA H 5.61 0.01 1 103 . 17 PHE HB2 H 3.35 0.01 1 104 . 17 PHE HB3 H 3.35 0.01 1 105 . 17 PHE HD1 H 6.90 0.01 1 106 . 17 PHE HD2 H 6.90 0.01 1 107 . 17 PHE HE1 H 7.03 0.01 1 108 . 17 PHE HE2 H 7.03 0.01 1 109 . 17 PHE HZ H 7.17 0.01 1 110 . 17 PHE N N 115.4 0.1 1 111 . 18 ASN H H 9.40 0.01 1 112 . 18 ASN HA H 6.32 0.01 1 113 . 18 ASN HB2 H 3.27 0.01 1 114 . 18 ASN HB3 H 3.09 0.01 1 115 . 18 ASN HD21 H 7.91 0.01 1 116 . 18 ASN HD22 H 7.28 0.01 1 117 . 18 ASN N N 120.6 0.1 1 118 . 18 ASN ND2 N 110.5 0.1 1 119 . 19 VAL H H 8.945 0.01 1 120 . 19 VAL HA H 4.57 0.01 1 121 . 19 VAL HB H 1.76 0.01 1 122 . 19 VAL HG1 H 0.36 0.01 1 123 . 19 VAL HG2 H 0.92 0.01 1 124 . 19 VAL N N 120.5 0.1 1 125 . 20 THR H H 8.57 0.01 1 126 . 20 THR HA H 4.825 0.01 1 127 . 20 THR HB H 3.875 0.01 1 128 . 20 THR HG2 H 1.07 0.01 1 129 . 20 THR N N 120.8 0.1 1 130 . 21 TYR H H 9.02 0.01 1 131 . 21 TYR HA H 5.025 0.01 1 132 . 21 TYR HB2 H 0.87 0.01 1 133 . 21 TYR HB3 H 1.76 0.01 1 134 . 21 TYR HD1 H 6.29 0.01 1 135 . 21 TYR HD2 H 6.29 0.01 1 136 . 21 TYR HE1 H 6.41 0.01 1 137 . 21 TYR HE2 H 6.41 0.01 1 138 . 21 TYR HH H 7.87 0.01 1 139 . 21 TYR N N 125.8 0.1 1 140 . 22 SER H H 8.36 0.01 1 141 . 22 SER HA H 5.14 0.01 1 142 . 22 SER HB2 H 3.49 0.01 2 143 . 22 SER HB3 H 3.66 0.01 2 144 . 22 SER N N 114.9 0.1 1 145 . 23 VAL H H 8.92 0.01 1 146 . 23 VAL HA H 4.48 0.01 1 147 . 23 VAL HB H 1.17 0.01 1 148 . 23 VAL HG1 H 0.26 0.01 1 149 . 23 VAL HG2 H -0.28 0.01 1 150 . 23 VAL N N 129.7 0.1 1 151 . 24 SER H H 9.02 0.01 1 152 . 24 SER HA H 4.79 0.01 1 153 . 24 SER HB2 H 3.715 0.01 1 154 . 24 SER HB3 H 3.715 0.01 1 155 . 24 SER N N 123.15 0.1 1 156 . 25 GLY H H 8.46 0.01 1 157 . 25 GLY HA2 H 3.645 0.01 1 158 . 25 GLY HA3 H 4.43 0.01 1 159 . 25 GLY N N 110.6 0.1 1 160 . 26 SER H H 7.525 0.01 1 161 . 26 SER HA H 4.57 0.01 1 162 . 26 SER HB2 H 3.50 0.01 2 163 . 26 SER HB3 H 4.025 0.01 2 164 . 26 SER N N 113.0 0.1 1 165 . 27 SER H H 8.77 0.01 1 166 . 27 SER HA H 4.95 0.01 1 167 . 27 SER HB2 H 4.025 0.01 2 168 . 27 SER HB3 H 4.05 0.01 2 169 . 27 SER N N 119.2 0.1 1 170 . 28 ALA H H 8.41 0.01 1 171 . 28 ALA HA H 4.46 0.01 1 172 . 28 ALA HB H 1.24 0.01 1 173 . 28 ALA N N 129.4 0.1 1 174 . 29 TRP H H 6.25 0.01 1 175 . 29 TRP HA H 4.995 0.01 1 176 . 29 TRP HB2 H 3.31 0.01 1 177 . 29 TRP HB3 H 3.16 0.01 1 178 . 29 TRP HD1 H 7.26 0.01 1 179 . 29 TRP HE1 H 10.29 0.01 1 180 . 29 TRP HE3 H 7.20 0.01 1 181 . 29 TRP HZ2 H 7.70 0.01 1 182 . 29 TRP HZ3 H 6.24 0.01 1 183 . 29 TRP HH2 H 6.57 0.01 1 184 . 29 TRP N N 117.7 0.1 1 185 . 29 TRP NE1 N 130.1 0.1 1 186 . 30 THR H H 8.55 0.01 1 187 . 30 THR HA H 4.95 0.01 1 188 . 30 THR HB H 3.935 0.01 1 189 . 30 THR HG2 H 1.08 0.01 1 190 . 30 THR N N 114.4 0.1 1 191 . 31 VAL H H 9.875 0.01 1 192 . 31 VAL HA H 5.12 0.01 1 193 . 31 VAL HB H 1.86 0.01 1 194 . 31 VAL HG1 H 0.71 0.01 2 195 . 31 VAL HG2 H 0.73 0.01 2 196 . 31 VAL N N 128.9 0.1 1 197 . 32 ASN H H 8.63 0.01 1 198 . 32 ASN HA H 5.52 0.01 1 199 . 32 ASN HB2 H 2.55 0.01 2 200 . 32 ASN HB3 H 2.61 0.01 2 201 . 32 ASN HD21 H 6.57 0.01 2 202 . 32 ASN HD22 H 7.26 0.01 2 203 . 32 ASN N N 125.7 0.1 1 204 . 32 ASN ND2 N 111.25 0.1 1 205 . 33 LEU H H 9.04 0.01 1 206 . 33 LEU HA H 5.02 0.01 1 207 . 33 LEU HB2 H 1.265 0.01 1 208 . 33 LEU HB3 H 1.10 0.01 1 209 . 33 LEU HG H 1.26 0.01 1 210 . 33 LEU HD1 H 0.47 0.01 1 211 . 33 LEU HD2 H 0.27 0.01 1 212 . 33 LEU N N 124.4 0.1 1 213 . 34 ALA H H 8.765 0.01 1 214 . 34 ALA HA H 4.91 0.01 1 215 . 34 ALA HB H 1.34 0.01 1 216 . 34 ALA N N 128.1 0.1 1 217 . 35 LEU H H 8.57 0.01 1 218 . 35 LEU HA H 4.125 0.01 1 219 . 35 LEU HB2 H 1.805 0.01 1 220 . 35 LEU HB3 H 1.45 0.01 1 221 . 35 LEU HG H 1.45 0.01 1 222 . 35 LEU HD1 H 0.625 0.01 2 223 . 35 LEU HD2 H 0.77 0.01 2 224 . 35 LEU N N 123.5 0.1 1 225 . 36 ASN H H 8.40 0.01 1 226 . 36 ASN HA H 4.86 0.01 1 227 . 36 ASN HB2 H 2.45 0.01 2 228 . 36 ASN HB3 H 2.56 0.01 2 229 . 36 ASN HD21 H 6.255 0.01 2 230 . 36 ASN HD22 H 7.03 0.01 2 231 . 36 ASN N N 118.75 0.1 1 232 . 36 ASN ND2 N 116.2 0.1 1 233 . 37 GLY H H 8.87 0.01 1 234 . 37 GLY HA2 H 3.81 0.01 2 235 . 37 GLY HA3 H 3.84 0.01 2 236 . 37 GLY N N 110.9 0.1 1 237 . 38 SER H H 9.33 0.01 1 238 . 38 SER HA H 4.73 0.01 1 239 . 38 SER HB2 H 4.03 0.01 2 240 . 38 SER HB3 H 4.235 0.01 2 241 . 38 SER N N 123.85 0.1 1 242 . 39 GLN H H 8.36 0.01 1 243 . 39 GLN HA H 4.43 0.01 1 244 . 39 GLN HB2 H 2.26 0.01 1 245 . 39 GLN HB3 H 1.75 0.01 1 246 . 39 GLN HG2 H 3.165 0.01 1 247 . 39 GLN HG3 H 3.085 0.01 1 248 . 39 GLN HE21 H 6.97 0.01 2 249 . 39 GLN HE22 H 8.21 0.01 2 250 . 39 GLN N N 121.8 0.1 1 251 . 39 GLN NE2 N 109.5 0.1 1 252 . 40 THR H H 7.52 0.01 1 253 . 40 THR HA H 4.53 0.01 1 254 . 40 THR HB H 4.175 0.01 1 255 . 40 THR HG2 H 1.11 0.01 1 256 . 40 THR N N 108.2 0.1 1 257 . 41 ILE H H 7.64 0.01 1 258 . 41 ILE HA H 4.71 0.01 1 259 . 41 ILE HB H 1.89 0.01 1 260 . 41 ILE HG12 H 1.21 0.01 2 261 . 41 ILE HG13 H 1.29 0.01 2 262 . 41 ILE HG2 H 0.88 0.01 1 263 . 41 ILE HD1 H 0.65 0.01 1 264 . 41 ILE N N 120.1 0.1 1 265 . 42 GLN H H 9.03 0.01 1 266 . 42 GLN HA H 4.40 0.01 1 267 . 42 GLN HB2 H 1.79 0.01 2 268 . 42 GLN HB3 H 1.865 0.01 2 269 . 42 GLN HG2 H 2.33 0.01 2 270 . 42 GLN HG3 H 2.42 0.01 2 271 . 42 GLN HE21 H 6.49 0.01 2 272 . 42 GLN HE22 H 7.22 0.01 2 273 . 42 GLN N N 129.6 0.1 1 274 . 42 GLN NE2 N 109.5 0.1 1 275 . 43 ALA H H 7.67 0.01 1 276 . 43 ALA HA H 4.78 0.01 1 277 . 43 ALA HB H 1.635 0.01 1 278 . 43 ALA N N 118.4 0.1 1 279 . 44 SER H H 8.58 0.01 1 280 . 44 SER HA H 5.16 0.01 1 281 . 44 SER HB2 H 3.79 0.01 1 282 . 44 SER HB3 H 3.79 0.01 1 283 . 44 SER N N 111.9 0.1 1 284 . 45 TRP H H 8.51 0.01 1 285 . 45 TRP HA H 5.195 0.01 1 286 . 45 TRP HB2 H 3.135 0.01 1 287 . 45 TRP HB3 H 3.645 0.01 1 288 . 45 TRP HD1 H 7.12 0.01 1 289 . 45 TRP HE1 H 10.19 0.01 1 290 . 45 TRP HE3 H 7.135 0.01 1 291 . 45 TRP HZ2 H 7.32 0.01 1 292 . 45 TRP HZ3 H 7.06 0.01 1 293 . 45 TRP HH2 H 6.82 0.01 1 294 . 45 TRP N N 117.3 0.1 1 295 . 45 TRP NE1 N 129.45 0.1 1 296 . 46 ASN H H 9.00 0.01 1 297 . 46 ASN HA H 4.51 0.01 1 298 . 46 ASN HB2 H 3.62 0.01 2 299 . 46 ASN HB3 H 3.75 0.01 2 300 . 46 ASN HD21 H 7.12 0.01 2 301 . 46 ASN HD22 H 7.645 0.01 2 302 . 46 ASN N N 113.2 0.1 1 303 . 46 ASN ND2 N 109.95 0.1 1 304 . 47 ALA H H 7.51 0.01 1 305 . 47 ALA HA H 4.15 0.01 1 306 . 47 ALA HB H 1.035 0.01 1 307 . 47 ALA N N 113.6 0.1 1 308 . 48 ASN H H 8.91 0.01 1 309 . 48 ASN HA H 4.86 0.01 1 310 . 48 ASN HB2 H 2.735 0.01 1 311 . 48 ASN HB3 H 2.56 0.01 1 312 . 48 ASN HD21 H 6.93 0.01 2 313 . 48 ASN HD22 H 6.95 0.01 2 314 . 48 ASN N N 118.2 0.1 1 315 . 48 ASN ND2 N 115.2 0.1 1 316 . 49 VAL H H 8.565 0.01 1 317 . 49 VAL HA H 4.60 0.01 1 318 . 49 VAL HB H 1.96 0.01 1 319 . 49 VAL HG1 H 0.745 0.01 1 320 . 49 VAL HG2 H 0.675 0.01 1 321 . 49 VAL N N 125.15 0.1 1 322 . 50 THR H H 8.99 0.01 1 323 . 50 THR HA H 4.82 0.01 1 324 . 50 THR HB H 4.19 0.01 1 325 . 50 THR HG2 H 1.13 0.01 1 326 . 50 THR N N 120.5 0.1 1 327 . 51 GLY H H 8.32 0.01 1 328 . 51 GLY HA2 H 3.85 0.01 2 329 . 51 GLY HA3 H 4.94 0.01 2 330 . 51 GLY N N 109.0 0.1 1 331 . 52 SER H H 8.22 0.01 1 332 . 52 SER HA H 4.62 0.01 1 333 . 52 SER HB2 H 3.845 0.01 1 334 . 52 SER HB3 H 3.845 0.01 1 335 . 52 SER N N 112.2 0.1 1 336 . 53 GLY H H 8.76 0.01 1 337 . 53 GLY HA2 H 3.965 0.01 2 338 . 53 GLY HA3 H 4.20 0.01 2 339 . 53 GLY N N 109.25 0.1 1 340 . 54 SER H H 8.92 0.01 1 341 . 54 SER HA H 4.56 0.01 1 342 . 54 SER HB2 H 4.00 0.01 2 343 . 54 SER HB3 H 4.12 0.01 2 344 . 54 SER N N 120.6 0.1 1 345 . 55 THR H H 7.53 0.01 1 346 . 55 THR HA H 5.535 0.01 1 347 . 55 THR HB H 4.165 0.01 1 348 . 55 THR HG2 H 1.18 0.01 1 349 . 55 THR N N 112.35 0.1 1 350 . 56 ARG H H 8.74 0.01 1 351 . 56 ARG HA H 5.035 0.01 1 352 . 56 ARG HB2 H 1.405 0.01 1 353 . 56 ARG HB3 H 1.73 0.01 1 354 . 56 ARG HG2 H 1.20 0.01 2 355 . 56 ARG HG3 H 1.38 0.01 2 356 . 56 ARG HD2 H 2.66 0.01 2 357 . 56 ARG HD3 H 3.21 0.01 2 358 . 56 ARG HE H 7.35 0.01 1 359 . 56 ARG N N 119.8 0.1 1 360 . 56 ARG NE N 86.4 0.1 1 361 . 57 THR H H 8.845 0.01 1 362 . 57 THR HA H 4.925 0.01 1 363 . 57 THR HB H 3.76 0.01 1 364 . 57 THR HG2 H 1.12 0.01 1 365 . 57 THR N N 119.25 0.1 1 366 . 58 VAL H H 9.77 0.01 1 367 . 58 VAL HA H 5.22 0.01 1 368 . 58 VAL HB H 1.66 0.01 1 369 . 58 VAL HG1 H -0.175 0.01 1 370 . 58 VAL HG2 H 0.535 0.01 1 371 . 58 VAL N N 129.8 0.1 1 372 . 59 THR H H 8.575 0.01 1 373 . 59 THR HA H 4.66 0.01 1 374 . 59 THR HB H 4.15 0.01 1 375 . 59 THR HG2 H 1.07 0.01 1 376 . 59 THR N N 117.2 0.1 1 377 . 60 PRO HA H 4.375 0.01 1 378 . 60 PRO HB2 H 1.89 0.01 1 379 . 60 PRO HB3 H 2.09 0.01 1 380 . 60 PRO HG2 H 1.50 0.01 1 381 . 60 PRO HG3 H 0.47 0.01 1 382 . 60 PRO HD2 H 3.065 0.01 1 383 . 60 PRO HD3 H 3.065 0.01 1 384 . 61 ASN H H 9.16 0.01 1 385 . 61 ASN HA H 4.96 0.01 1 386 . 61 ASN HB2 H 3.20 0.01 1 387 . 61 ASN HB3 H 2.25 0.01 1 388 . 61 ASN HD21 H 6.76 0.01 2 389 . 61 ASN HD22 H 7.33 0.01 2 390 . 61 ASN N N 118.6 0.1 1 391 . 61 ASN ND2 N 108.55 0.1 1 392 . 62 GLY H H 7.66 0.01 1 393 . 62 GLY HA2 H 3.77 0.01 1 394 . 62 GLY HA3 H 4.49 0.01 1 395 . 62 GLY N N 107.8 0.1 1 396 . 63 SER H H 8.23 0.01 1 397 . 63 SER HA H 4.68 0.01 1 398 . 63 SER HB2 H 4.07 0.01 1 399 . 63 SER HB3 H 4.07 0.01 1 400 . 63 SER N N 115.4 0.1 1 401 . 64 GLY H H 8.61 0.01 1 402 . 64 GLY HA2 H 3.91 0.01 2 403 . 64 GLY HA3 H 4.78 0.01 2 404 . 64 GLY N N 110.6 0.1 1 405 . 65 ASN H H 8.605 0.01 1 406 . 65 ASN HA H 5.39 0.01 1 407 . 65 ASN HB2 H 2.90 0.01 1 408 . 65 ASN HB3 H 3.71 0.01 1 409 . 65 ASN HD21 H 7.09 0.01 2 410 . 65 ASN HD22 H 7.47 0.01 2 411 . 65 ASN N N 116.7 0.1 1 412 . 65 ASN ND2 N 113.6 0.1 1 413 . 66 THR H H 8.005 0.01 1 414 . 66 THR HA H 5.58 0.01 1 415 . 66 THR HB H 4.02 0.01 1 416 . 66 THR HG2 H 1.14 0.01 1 417 . 66 THR N N 114.45 0.1 1 418 . 67 PHE H H 8.95 0.01 1 419 . 67 PHE HA H 5.125 0.01 1 420 . 67 PHE HB2 H 2.88 0.01 1 421 . 67 PHE HB3 H 3.38 0.01 1 422 . 67 PHE HD1 H 6.77 0.01 1 423 . 67 PHE HD2 H 6.77 0.01 1 424 . 67 PHE HE1 H 6.48 0.01 1 425 . 67 PHE HE2 H 6.48 0.01 1 426 . 67 PHE HZ H 6.28 0.01 1 427 . 67 PHE N N 123.25 0.1 1 428 . 68 GLY H H 7.57 0.01 1 429 . 68 GLY HA2 H 4.91 0.01 1 430 . 68 GLY HA3 H 2.83 0.01 1 431 . 68 GLY N N 106.55 0.1 1 432 . 69 VAL H H 7.92 0.01 1 433 . 69 VAL HA H 4.66 0.01 1 434 . 69 VAL HB H 2.05 0.01 1 435 . 69 VAL HG1 H 0.82 0.01 2 436 . 69 VAL HG2 H 0.84 0.01 2 437 . 69 VAL N N 108.3 0.1 1 438 . 70 THR H H 8.55 0.01 1 439 . 70 THR HA H 5.335 0.01 1 440 . 70 THR HB H 3.93 0.01 1 441 . 70 THR HG1 H 5.92 0.01 1 442 . 70 THR HG2 H 1.135 0.01 1 443 . 70 THR N N 119.2 0.1 1 444 . 71 VAL H H 9.565 0.01 1 445 . 71 VAL HA H 4.26 0.01 1 446 . 71 VAL HB H 0.615 0.01 1 447 . 71 VAL HG1 H 0.575 0.01 1 448 . 71 VAL HG2 H 0.45 0.01 1 449 . 71 VAL N N 130.45 0.1 1 450 . 72 MET H H 8.75 0.01 1 451 . 72 MET HA H 4.74 0.01 1 452 . 72 MET HB2 H 2.00 0.01 1 453 . 72 MET HB3 H 2.105 0.01 1 454 . 72 MET HG2 H 2.34 0.01 2 455 . 72 MET HG3 H 2.595 0.01 2 456 . 72 MET HE H 1.98 0.01 1 457 . 72 MET N N 125.2 0.1 1 458 . 73 LYS H H 8.08 0.01 1 459 . 73 LYS HA H 4.28 0.01 1 460 . 73 LYS HB2 H 1.63 0.01 1 461 . 73 LYS HB3 H 1.87 0.01 1 462 . 73 LYS HG2 H 1.44 0.01 2 463 . 73 LYS HG3 H 1.65 0.01 2 464 . 73 LYS HD2 H 1.76 0.01 2 465 . 73 LYS HD3 H 1.77 0.01 2 466 . 73 LYS HE2 H 2.82 0.01 2 467 . 73 LYS HE3 H 2.96 0.01 2 468 . 73 LYS N N 123.7 0.1 1 469 . 74 ASN H H 9.235 0.01 1 470 . 74 ASN HA H 4.28 0.01 1 471 . 74 ASN HB2 H 2.44 0.01 1 472 . 74 ASN HB3 H 2.81 0.01 1 473 . 74 ASN HD21 H 6.76 0.01 2 474 . 74 ASN HD22 H 7.27 0.01 2 475 . 74 ASN N N 113.3 0.1 1 476 . 74 ASN ND2 N 112.25 0.1 1 477 . 75 GLY H H 8.10 0.01 1 478 . 75 GLY HA2 H 3.66 0.01 1 479 . 75 GLY HA3 H 4.51 0.01 1 480 . 75 GLY N N 103.05 0.1 1 481 . 76 SER H H 8.09 0.01 1 482 . 76 SER HA H 4.91 0.01 1 483 . 76 SER HB2 H 3.71 0.01 2 484 . 76 SER HB3 H 3.86 0.01 2 485 . 76 SER N N 115.65 0.1 1 486 . 77 SER H H 8.93 0.01 1 487 . 77 SER HA H 4.51 0.01 1 488 . 77 SER HB2 H 3.76 0.01 1 489 . 77 SER HB3 H 3.76 0.01 1 490 . 77 SER N N 122.4 0.1 1 491 . 78 THR H H 7.76 0.01 1 492 . 78 THR HA H 4.01 0.01 1 493 . 78 THR HB H 3.73 0.01 1 494 . 78 THR HG2 H 1.295 0.01 1 495 . 78 THR N N 118.85 0.1 1 496 . 79 THR H H 9.05 0.01 1 497 . 79 THR HA H 4.12 0.01 1 498 . 79 THR HB H 3.99 0.01 1 499 . 79 THR HG2 H 1.235 0.01 1 500 . 79 THR N N 126.9 0.1 1 501 . 80 PRO HA H 4.505 0.01 1 502 . 80 PRO HB2 H 2.06 0.01 1 503 . 80 PRO HB3 H 2.06 0.01 1 504 . 80 PRO HG2 H 1.77 0.01 2 505 . 80 PRO HG3 H 2.27 0.01 2 506 . 80 PRO HD2 H 3.83 0.01 1 507 . 80 PRO HD3 H 4.43 0.01 1 508 . 81 ALA H H 8.25 0.01 1 509 . 81 ALA HA H 4.405 0.01 1 510 . 81 ALA HB H 1.52 0.01 1 511 . 81 ALA N N 131.7 0.1 1 512 . 82 ALA H H 8.57 0.01 1 513 . 82 ALA HA H 5.59 0.01 1 514 . 82 ALA HB H 1.02 0.01 1 515 . 82 ALA N N 124.0 0.1 1 516 . 83 THR H H 8.44 0.01 1 517 . 83 THR HA H 4.535 0.01 1 518 . 83 THR HB H 4.21 0.01 1 519 . 83 THR HG2 H 1.24 0.01 1 520 . 83 THR N N 112.95 0.1 1 521 . 84 CYS H H 9.05 0.01 1 522 . 84 CYS HA H 5.15 0.01 1 523 . 84 CYS HB2 H 2.83 0.01 2 524 . 84 CYS HB3 H 3.05 0.01 2 525 . 84 CYS N N 122.2 0.1 1 526 . 85 ALA H H 8.98 0.01 1 527 . 85 ALA HA H 4.76 0.01 1 528 . 85 ALA HB H 1.435 0.01 1 529 . 85 ALA N N 130.5 0.1 1 530 . 86 GLY H H 8.53 0.01 1 531 . 86 GLY HA2 H 3.935 0.01 2 532 . 86 GLY HA3 H 4.335 0.01 2 533 . 86 GLY N N 110.75 0.1 1 534 . 87 SER H H 7.87 0.01 1 535 . 87 SER HA H 4.40 0.01 1 536 . 87 SER HB2 H 3.84 0.01 2 537 . 87 SER HB3 H 3.88 0.01 2 538 . 87 SER N N 121.5 0.1 1 stop_ save_