data_4241 #Corrected using PDB structure: 2XBD_ # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 11 E HA 3.70 4.47 # 16 R HA 5.72 4.49 # 18 N HA 6.28 4.98 # 31 V HA 5.08 4.35 # 66 T HA 5.54 4.74 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.04 N/A N/A N/A -1.22 -0.22 # #bmr4241.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4241.str file): #HA CA CB CO N HN #N/A N/A N/A N/A -1.22 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 N/A N/A N/A +/-0.44 +/-0.09 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.696 N/A N/A N/A 0.869 0.538 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.147 N/A N/A N/A 1.985 0.401 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N Assignments of Internal xylan binding domain from XYLD ; 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_ _BMRB_accession_number 4241 _BMRB_flat_file_name bmr4241.str _Entry_type new _Submission_date 1998-10-09 _Accession_date 1998-10-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR 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_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _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 _MEDLINE_UI_code 99354418 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 . _Page_first 853 _Page_last 864 _Year 1999 loop_ _Keyword cellulose 'Xylan binding domain (XBD)' 'Xylanase D (XYLD)' stop_ 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_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'fully oxidized' loop_ _Biological_function 'Xylan binding' stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1XBD "Internal Xylan Binding Domain From Cellulomonas Fimi Xylanase D, Nmr, 5 Structures" . PDB 2XBD "Internal Xylan Binding Domain From Cellulomonas Fimi Xylanase D, Nmr, Minimized Average Structure" . stop_ save_ ######################## # Monomeric polymers # ######################## save_XBD1-XYLD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'xylanase D' _Abbreviation_common XYLD ############################## # 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 2004-07-29 _Sequence_homology_query_revised_last_date 2004-03-18 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 PDB 1XBD "Internal Xylan Binding Domain FromCellulomonas Fimi Xylanase D, Nmr, 5 Structures" 100.00 87 100 100 10e-45 PDB 2XBD "Internal Xylan Binding Domain FromCellulomonas Fimi Xylanase D, Nmr, Minimized AverageStructure" 100.00 87 100 100 10e-45 PDB 1E5B "A Chain A, Internal Xylan Binding DomainFrom C. Fimi Xyn10a, R262g Mutant" 100.00 87 99 99 3e-43 PDB 1E5C "A Chain A, Internal Xylan Binding DomainFrom C. Fimi Xyn10a, R262g Mutant" 100.00 87 99 99 3e-43 EMBL CAA54145.1 "endo-1,4-beta-xylanase; xylanase D[Cellulomonas fimi]" 13.51 644 100 100 10e-45 PIR I40712 "endo-1,4-beta-xylanase (EC 3.2.1.8) Dprecursor - Cellulomonas fimi" 13.51 644 100 100 10e-45 SWISS-PROT P54865 "XYND_CELFI Endo-1,4-beta-xylanase D precursor(Xylanase D) (XYLD)" 13.51 644 100 100 10e-45 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bond_definitions _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_atom_name _Details single disulfide XBD1-XYLD 3 SG XBD1-XYLD 84 SG . stop_ loop_ _Deleted_atom_mol_system_component_name _Deleted_atom_residue_seq_code _Deleted_atom_name XBD1-XYLD 3 HG XBD1-XYLD 84 HG 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 $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 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 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 save_ save_NMR_spectrometer_two _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 save_ save_NMR_spectrometer_three _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment_one _Saveframe_category NMR_applied_experiment _Sample_label $sample_one _Details ; COSY NOESY TOCSY E. COSY 1H-15N HSQC NOESY-HMQC TOCSY-HMQC HNHA HNHB ; save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions 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 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 # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_one _Saveframe_category assigned_chemical_shifts 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 loop_ _Atom_shift_assign_ID _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 109.88 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 3.33 0.01 1 13 3 CYS N N 115.68 0.1 1 14 4 SER H H 8.72 0.01 1 15 4 SER HA H 4.83 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 116.68 0.1 1 19 5 VAL H H 8.70 0.01 1 20 5 VAL HA H 5.18 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 0.77 0.01 1 24 5 VAL N N 119.78 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 3.98 0.01 1 28 6 THR HG2 H 1.15 0.01 1 29 6 THR N N 120.88 0.1 1 30 7 ALA H H 8.75 0.01 1 31 7 ALA HA H 4.75 0.01 1 32 7 ALA HB H 1.07 0.01 1 33 7 ALA N N 128.08 0.1 1 34 8 THR H H 8.89 0.01 1 35 8 THR HA H 4.34 0.01 1 36 8 THR HB H 3.82 0.01 1 37 8 THR HG2 H 1.14 0.01 1 38 8 THR N N 117.98 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 127.18 0.1 1 49 9 ARG NE N 86.50 0.1 1 50 10 ALA H H 8.53 0.01 1 51 10 ALA HA H 4.64 0.01 1 52 10 ALA HB H 1.39 0.01 1 53 10 ALA N N 129.38 0.1 1 54 11 GLU H H 8.89 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 0.94 0.01 1 58 11 GLU HG2 H 2.07 0.01 2 59 11 GLU HG3 H 2.15 0.01 2 60 11 GLU N N 122.03 0.1 1 61 12 GLU H H 7.72 0.01 1 62 12 GLU HA H 4.70 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 118.53 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 7.38 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 124.93 0.1 1 79 13 TRP NE1 N 129.20 0.1 1 80 14 SER H H 9.11 0.01 1 81 14 SER HA H 4.67 0.01 1 82 14 SER HB2 H 4.06 0.01 2 83 14 SER HB3 H 4.28 0.01 2 84 14 SER N N 114.78 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 3.00 0.01 1 88 15 ASP HB3 H 2.77 0.01 1 89 15 ASP N N 112.88 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 1.36 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 117.68 0.1 1 100 16 ARG NE N 86.00 0.1 1 101 17 PHE H H 9.03 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 114.18 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 119.38 0.1 1 118 18 ASN ND2 N 110.50 0.1 1 119 19 VAL H H 8.95 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 119.28 0.1 1 125 20 THR H H 8.57 0.01 1 126 20 THR HA H 4.83 0.01 1 127 20 THR HB H 3.88 0.01 1 128 20 THR HG2 H 1.07 0.01 1 129 20 THR N N 119.58 0.1 1 130 21 TYR H H 9.02 0.01 1 131 21 TYR HA H 5.03 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 124.58 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 113.68 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 128.48 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 3.71 0.01 1 154 24 SER HB3 H 3.71 0.01 1 155 24 SER N N 121.93 0.1 1 156 25 GLY H H 8.46 0.01 1 157 25 GLY HA2 H 3.65 0.01 1 158 25 GLY HA3 H 4.43 0.01 1 159 25 GLY N N 109.38 0.1 1 160 26 SER H H 7.53 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 4.03 0.01 2 164 26 SER N N 111.78 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 4.03 0.01 2 168 27 SER HB3 H 4.05 0.01 2 169 27 SER N N 117.98 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 128.18 0.1 1 174 29 TRP H H 6.25 0.01 1 175 29 TRP HA H 5.00 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 116.48 0.1 1 185 29 TRP NE1 N 130.10 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 3.94 0.01 1 189 30 THR HG2 H 1.08 0.01 1 190 30 THR N N 113.18 0.1 1 191 31 VAL H H 9.88 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 127.68 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 124.48 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 1.26 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 123.18 0.1 1 213 34 ALA H H 8.77 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 126.88 0.1 1 217 35 LEU H H 8.57 0.01 1 218 35 LEU HA H 4.12 0.01 1 219 35 LEU HB2 H 1.80 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 0.62 0.01 2 223 35 LEU HD2 H 0.77 0.01 2 224 35 LEU N N 122.28 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 6.25 0.01 2 230 36 ASN HD22 H 7.03 0.01 2 231 36 ASN N N 117.53 0.1 1 232 36 ASN ND2 N 116.20 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 109.68 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 4.24 0.01 2 241 38 SER N N 122.63 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 3.17 0.01 1 247 39 GLN HG3 H 3.08 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 120.58 0.1 1 251 39 GLN NE2 N 109.50 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 4.17 0.01 1 255 40 THR HG2 H 1.11 0.01 1 256 40 THR N N 106.98 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 118.88 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 1.86 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 128.38 0.1 1 274 42 GLN NE2 N 109.50 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 1.64 0.01 1 278 43 ALA N N 117.18 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 110.68 0.1 1 284 45 TRP H H 8.51 0.01 1 285 45 TRP HA H 5.20 0.01 1 286 45 TRP HB2 H 3.13 0.01 1 287 45 TRP HB3 H 3.65 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 7.13 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 116.08 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 7.64 0.01 2 302 46 ASN N N 111.98 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 1.03 0.01 1 307 47 ALA N N 112.38 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 2.73 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 116.98 0.1 1 315 48 ASN ND2 N 115.20 0.1 1 316 49 VAL H H 8.56 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 0.74 0.01 1 320 49 VAL HG2 H 0.68 0.01 1 321 49 VAL N N 123.93 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 119.28 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 107.78 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 3.85 0.01 1 334 52 SER HB3 H 3.85 0.01 1 335 52 SER N N 110.98 0.1 1 336 53 GLY H H 8.76 0.01 1 337 53 GLY HA2 H 3.96 0.01 2 338 53 GLY HA3 H 4.20 0.01 2 339 53 GLY N N 108.03 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 119.38 0.1 1 345 55 THR H H 7.53 0.01 1 346 55 THR HA H 5.54 0.01 1 347 55 THR HB H 4.17 0.01 1 348 55 THR HG2 H 1.18 0.01 1 349 55 THR N N 111.13 0.1 1 350 56 ARG H H 8.74 0.01 1 351 56 ARG HA H 5.04 0.01 1 352 56 ARG HB2 H 1.41 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 118.58 0.1 1 360 56 ARG NE N 86.40 0.1 1 361 57 THR H H 8.85 0.01 1 362 57 THR HA H 4.92 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 118.03 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 -0.17 0.01 1 370 58 VAL HG2 H 0.54 0.01 1 371 58 VAL N N 128.58 0.1 1 372 59 THR H H 8.57 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 115.98 0.1 1 377 60 PRO HA H 4.38 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 3.06 0.01 1 383 60 PRO HD3 H 3.06 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 117.38 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 106.58 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 114.18 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 109.38 0.1 1 405 65 ASN H H 8.61 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 115.48 0.1 1 412 65 ASN ND2 N 113.60 0.1 1 413 66 THR H H 8.01 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 113.23 0.1 1 418 67 PHE H H 8.95 0.01 1 419 67 PHE HA H 5.12 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 122.03 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 105.33 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 107.08 0.1 1 438 70 THR H H 8.55 0.01 1 439 70 THR HA H 5.33 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 1.14 0.01 1 443 70 THR N N 117.98 0.1 1 444 71 VAL H H 9.56 0.01 1 445 71 VAL HA H 4.26 0.01 1 446 71 VAL HB H 0.61 0.01 1 447 71 VAL HG1 H 0.57 0.01 1 448 71 VAL HG2 H 0.45 0.01 1 449 71 VAL N N 129.23 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 2.10 0.01 1 454 72 MET HG2 H 2.34 0.01 2 455 72 MET HG3 H 2.60 0.01 2 456 72 MET HE H 1.98 0.01 1 457 72 MET N N 123.98 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 122.48 0.1 1 469 74 ASN H H 9.23 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 112.08 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 101.83 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 114.43 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 121.18 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 1.29 0.01 1 495 78 THR N N 117.63 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 1.24 0.01 1 500 79 THR N N 125.68 0.1 1 501 80 PRO HA H 4.50 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 4.41 0.01 1 510 81 ALA HB H 1.52 0.01 1 511 81 ALA N N 130.48 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 122.78 0.1 1 516 83 THR H H 8.44 0.01 1 517 83 THR HA H 4.54 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 111.73 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 120.98 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 1.44 0.01 1 529 85 ALA N N 129.28 0.1 1 530 86 GLY H H 8.53 0.01 1 531 86 GLY HA2 H 3.94 0.01 2 532 86 GLY HA3 H 4.33 0.01 2 533 86 GLY N N 109.53 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 120.28 0.1 1 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). ; save_