data_4977 #Corrected using PDB structure: 1TUKA # #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 # 32 Q HA 4.72 2.00 # 52 H HA 4.97 4.25 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 4 A N 111.47 125.62 # 26 G N 127.94 107.47 # 33 G N 127.46 105.35 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.00 N/A N/A N/A -0.07 0.05 # #bmr4977.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4977.str file): #HA CA CB CO N HN #N/A N/A N/A N/A -0.07 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 +/-0.40 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.553 N/A N/A N/A 0.475 0.568 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.119 N/A N/A N/A 1.512 0.262 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N NMR assignments of the 7kd wheat lipid transfer protein ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pons Jean-Luc . . 2 Delsuc Marc-Andre . . stop_ _BMRB_accession_number 4977 _BMRB_flat_file_name bmr4977.str _Entry_type new _Submission_date 2001-03-25 _Accession_date 2001-03-25 _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' 357 '15N chemical shifts' 61 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; 1H and 15N NMR assignments of the 7kd wheat lipid transfer protein ; _Citation_status published _Citation_type 'BMRB only' _MEDLINE_UI_code . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pons Jean-Luc . . 2 Delsuc Marc-Andre . . stop_ _Journal_abbreviation ? _Journal_name_full ? _Journal_volume ? _Page_first ? _Page_last ? _Year ? save_ ################################## # Molecular system description # ################################## save_system_LTP _Saveframe_category molecular_system _Mol_system_name "lipid transfer protein" _Abbreviation_common LTP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label LTP $LTP stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function "lipid transfer protein" stop_ save_ ######################## # Monomeric polymers # ######################## save_LTP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "lipid transfer protein" _Name_variant . _Abbreviation_common LTP _Molecular_mass 6980 _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Ambiguous_sequence_features ; EMBL Nucleotide Sequence Database N Accession: AJ297768 ; ############################## # Polymer residue sequence # ############################## _Residue_count 67 _Mol_residue_sequence ; ACQASQLAVCASAILSGAKP SGECCGNLRAQQGCFCQYAK DPTYGQYIRSPHARDTLTSC GLAVPHC ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 CYS 3 GLN 4 ALA 5 SER 6 GLN 7 LEU 8 ALA 9 VAL 10 CYS 11 ALA 12 SER 13 ALA 14 ILE 15 LEU 16 SER 17 GLY 18 ALA 19 LYS 20 PRO 21 SER 22 GLY 23 GLU 24 CYS 25 CYS 26 GLY 27 ASN 28 LEU 29 ARG 30 ALA 31 GLN 32 GLN 33 GLY 34 CYS 35 PHE 36 CYS 37 GLN 38 TYR 39 ALA 40 LYS 41 ASP 42 PRO 43 THR 44 TYR 45 GLY 46 GLN 47 TYR 48 ILE 49 ARG 50 SER 51 PRO 52 HIS 53 ALA 54 ARG 55 ASP 56 THR 57 LEU 58 THR 59 SER 60 CYS 61 GLY 62 LEU 63 ALA 64 VAL 65 PRO 66 HIS 67 CYS stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-04-29 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 1N89 "A Chain A, Solution Structure Of A LigandedType 2 Wheat Non-Specific Lipid Transfer Protein" 100.00 67 100 100 4e-35 EMBL CAC13149.1 "lipid transfer protein [Triticumturgidum subsp. durum]" 69.79 96 100 100 4e-35 SWISS-PROT P82900 "NL21_WHEAT Nonspecific lipid-transferprotein 2G (LTP2G) (Lipid transfer protein 2 isoform 1)(LTP2-1) (7 kDa lipid transfer protein 1)" 100.00 67 100 100 4e-35 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide LTP . CYS SG LTP . CYS SG single disulfide LTP . CYS SG LTP . CYS SG single disulfide LTP . CYS SG LTP . CYS SG single disulfide LTP . CYS SG LTP . CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Tissue $LTP wheat 4565 Eukaryota Viridiplantae Triticum vulgare seed 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 $LTP 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LTP 2.8 mM "[U-15N]" stop_ save_ ############################ # Computer software used # ############################ save_Gifa_assignment_module _Saveframe_category software _Name "Gifa assignment module" _Version 1.3 loop_ _Task Assignment stop_ _Details ; T.E.Malliavin, J.L.Pons and M.A.Delsuc, Bioinformatics 14-7 p624-631 (1998) ; save_ save_RESCUE _Saveframe_category software _Name RESCUE _Version 1.0 loop_ _Task "Assignment Aid Tool" stop_ _Details ; J.L.Pons and M.A.Delsuc,J Biomol NMR 15, p15-26 (1999) ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AMX _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H COSY (3 TMP) 1H TOCSY (3 TMP) 1H NOESY (3 TMP) 1H-15N HSQC-TOCSY 1H-15N HSQC-NOESY ; save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 0.2 n/a temperature 295 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 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_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name LTP 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 ALA HA H 4.01 0.020 1 2 1 ALA HB H 1.42 0.020 1 3 2 CYS HA H 4.65 0.020 1 4 2 CYS HB2 H 3.06 0.020 2 5 2 CYS HB3 H 2.73 0.020 2 6 2 CYS H H 8.83 0.020 1 7 2 CYS N N 119.87 0.200 1 8 3 GLN H H 7.85 0.020 1 9 3 GLN HA H 4.58 0.020 1 10 3 GLN HG2 H 2.23 0.020 1 11 3 GLN HG3 H 2.23 0.020 1 12 3 GLN HB2 H 2.00 0.020 2 13 3 GLN HB3 H 1.81 0.020 2 14 3 GLN HE21 H 7.34 0.020 2 15 3 GLN HE22 H 6.78 0.020 2 16 3 GLN N N 123.77 0.200 1 17 4 ALA H H 8.81 0.020 1 18 4 ALA HA H 3.62 0.020 1 19 4 ALA HB H 0.85 0.020 1 20 4 ALA N N 111.47 0.200 1 21 5 SER H H 8.45 0.020 1 22 5 SER HB2 H 3.92 0.020 2 23 5 SER HB3 H 3.87 0.020 2 24 5 SER N N 111.18 0.200 1 25 6 GLN H H 7.51 0.020 1 26 6 GLN HA H 4.13 0.020 1 27 6 GLN HG2 H 2.30 0.020 2 28 6 GLN HB2 H 2.16 0.020 2 29 6 GLN HB3 H 1.79 0.020 2 30 6 GLN HG3 H 2.35 0.020 2 31 6 GLN HE21 H 6.81 0.020 2 32 6 GLN HE22 H 7.39 0.020 2 33 6 GLN N N 120.41 0.200 1 34 7 LEU H H 7.99 0.020 1 35 7 LEU HA H 4.24 0.020 1 36 7 LEU HB2 H 1.65 0.020 2 37 7 LEU HG H 1.41 0.020 1 38 7 LEU HB3 H 1.12 0.020 2 39 7 LEU HD1 H 0.64 0.020 2 40 7 LEU HD2 H 0.53 0.020 2 41 7 LEU N N 114.61 0.200 1 42 8 ALA H H 7.44 0.020 1 43 8 ALA HA H 3.86 0.020 1 44 8 ALA HB H 1.43 0.020 1 45 8 ALA N N 125.63 0.200 1 46 9 VAL HA H 4.15 0.020 1 47 9 VAL HB H 2.21 0.020 1 48 9 VAL HG1 H 0.92 0.020 2 49 9 VAL HG2 H 0.85 0.020 2 50 9 VAL H H 7.54 0.020 1 51 9 VAL N N 111.64 0.200 1 52 10 CYS H H 8.04 0.020 1 53 10 CYS HA H 4.86 0.020 1 54 10 CYS HB2 H 3.08 0.020 1 55 10 CYS HB3 H 2.95 0.020 1 56 10 CYS N N 114.51 0.200 1 57 11 ALA H H 7.84 0.020 1 58 11 ALA HA H 3.73 0.020 1 59 11 ALA HB H 1.56 0.020 1 60 11 ALA N N 124.77 0.200 1 61 12 SER H H 8.67 0.020 1 62 12 SER HB2 H 4.70 0.020 2 63 12 SER HA H 4.19 0.020 1 64 12 SER HB3 H 3.80 0.020 2 65 12 SER N N 111.16 0.200 1 66 13 ALA H H 7.91 0.020 1 67 13 ALA HA H 4.20 0.020 1 68 13 ALA HB H 1.27 0.020 1 69 13 ALA N N 128.12 0.200 1 70 14 ILE H H 8.12 0.020 1 71 14 ILE HA H 3.49 0.020 1 72 14 ILE HG12 H 1.75 0.020 2 73 14 ILE HG13 H 1.00 0.020 2 74 14 ILE HD1 H 0.62 0.020 1 75 14 ILE HB H 1.84 0.020 1 76 14 ILE N N 115.53 0.200 1 77 15 LEU H H 8.58 0.020 1 78 15 LEU HA H 4.20 0.020 1 79 15 LEU HB2 H 1.89 0.020 2 80 15 LEU HG H 1.73 0.020 1 81 15 LEU HB3 H 1.37 0.020 2 82 15 LEU HD1 H 0.67 0.020 2 83 15 LEU HD2 H 0.39 0.020 2 84 15 LEU N N 116.39 0.200 1 85 16 SER H H 7.86 0.020 1 86 16 SER HB2 H 3.89 0.020 2 87 16 SER HB3 H 3.82 0.020 2 88 16 SER HA H 4.58 0.020 1 89 16 SER N N 111.15 0.200 1 90 17 GLY H H 7.93 0.020 1 91 17 GLY HA2 H 3.51 0.020 2 92 17 GLY HA3 H 3.21 0.020 2 93 17 GLY N N 111.49 0.200 1 94 18 ALA H H 7.07 0.020 1 95 18 ALA HA H 4.00 0.020 1 96 18 ALA HB H 1.02 0.020 1 97 18 ALA N N 122.91 0.200 1 98 19 LYS H H 8.29 0.020 1 99 19 LYS HA H 4.25 0.020 1 100 19 LYS HE2 H 2.91 0.020 1 101 19 LYS HE3 H 2.91 0.020 1 102 19 LYS HD2 H 1.61 0.020 1 103 19 LYS HD3 H 1.61 0.020 1 104 19 LYS HG2 H 1.42 0.020 2 105 19 LYS HG3 H 1.35 0.020 2 106 19 LYS HZ H 7.42 0.020 1 107 19 LYS N N 122.22 0.200 1 108 20 PRO HA H 4.34 0.020 1 109 20 PRO HD2 H 3.70 0.020 2 110 20 PRO HG2 H 2.16 0.020 2 111 20 PRO HB2 H 1.84 0.020 1 112 20 PRO HB3 H 1.84 0.020 1 113 20 PRO HD3 H 3.86 0.020 2 114 20 PRO HG3 H 1.96 0.020 2 115 21 SER H H 8.58 0.020 1 116 21 SER HA H 4.34 0.020 1 117 21 SER HB2 H 4.02 0.020 2 118 21 SER HB3 H 4.70 0.020 2 119 22 GLY H H 8.98 0.020 1 120 22 GLY HA2 H 3.90 0.020 2 121 22 GLY HA3 H 3.75 0.020 2 122 22 GLY N N 109.06 0.200 1 123 23 GLU H H 8.43 0.020 1 124 23 GLU HA H 4.07 0.020 1 125 23 GLU HG2 H 2.39 0.020 2 126 23 GLU HG3 H 2.27 0.020 2 127 23 GLU HB2 H 2.03 0.020 1 128 23 GLU HB3 H 1.80 0.020 1 129 23 GLU N N 122.12 0.200 1 130 24 CYS H H 7.85 0.020 1 131 24 CYS HA H 4.10 0.020 1 132 24 CYS HB2 H 3.17 0.020 2 133 24 CYS HB3 H 2.87 0.020 2 134 24 CYS N N 117.72 0.200 1 135 25 CYS H H 8.64 0.020 1 136 25 CYS HA H 4.58 0.020 1 137 25 CYS HB2 H 3.09 0.020 2 138 25 CYS HB3 H 2.74 0.020 2 139 25 CYS N N 115.66 0.200 1 140 26 GLY H H 8.66 0.020 1 141 26 GLY HA2 H 4.00 0.020 2 142 26 GLY HA3 H 3.78 0.020 2 143 26 GLY N N 127.94 0.200 1 144 27 ASN H H 7.99 0.020 1 145 27 ASN HA H 4.46 0.020 1 146 27 ASN HB2 H 2.70 0.020 2 147 27 ASN HB3 H 2.48 0.020 2 148 27 ASN HD21 H 7.36 0.020 1 149 27 ASN HD22 H 6.96 0.020 1 150 27 ASN N N 123.65 0.200 1 151 28 LEU H H 8.70 0.020 1 152 28 LEU HA H 3.94 0.020 1 153 28 LEU HB2 H 2.05 0.020 2 154 28 LEU HB3 H 1.29 0.020 2 155 28 LEU HD1 H 0.78 0.020 2 156 28 LEU HD2 H 0.68 0.020 2 157 28 LEU HG H 1.98 0.020 1 158 28 LEU N N 121.12 0.200 1 159 29 ARG H H 8.24 0.020 1 160 29 ARG HE H 7.29 0.020 1 161 29 ARG HA H 3.76 0.020 1 162 29 ARG HD2 H 3.24 0.020 2 163 29 ARG HD3 H 3.11 0.020 2 164 29 ARG HB2 H 1.94 0.020 1 165 29 ARG HB3 H 1.94 0.020 1 166 29 ARG HG2 H 1.62 0.020 2 167 29 ARG HG3 H 1.52 0.020 2 168 29 ARG N N 116.93 0.200 1 169 30 ALA H H 7.56 0.020 1 170 30 ALA HA H 4.16 0.020 1 171 30 ALA HB H 1.54 0.020 1 172 30 ALA N N 119.88 0.200 1 173 31 GLN H H 7.46 0.020 1 174 31 GLN HA H 4.32 0.020 1 175 31 GLN HG2 H 2.74 0.020 2 176 31 GLN HB2 H 2.53 0.020 2 177 31 GLN HG3 H 2.27 0.020 2 178 31 GLN HB3 H 1.76 0.020 2 179 31 GLN HE21 H 7.54 0.020 1 180 31 GLN HE22 H 6.83 0.020 1 181 31 GLN N N 115.38 0.200 1 182 32 GLN H H 6.87 0.020 1 183 32 GLN HA H 4.72 0.020 1 184 32 GLN HB2 H 2.10 0.020 2 185 32 GLN HG2 H 1.77 0.020 1 186 32 GLN HG3 H 1.77 0.020 1 187 32 GLN HB3 H 2.31 0.020 2 188 32 GLN HE22 H 7.05 0.020 1 189 32 GLN HE21 H 7.67 0.020 1 190 32 GLN N N 119.35 0.200 1 191 33 GLY H H 8.66 0.020 1 192 33 GLY HA2 H 3.86 0.020 2 193 33 GLY HA3 H 3.61 0.020 2 194 33 GLY N N 127.46 0.200 1 195 34 CYS H H 8.05 0.020 1 196 34 CYS HA H 4.33 0.020 1 197 34 CYS HB3 H 3.00 0.020 1 198 34 CYS HB2 H 2.35 0.020 1 199 34 CYS N N 117.16 0.200 1 200 35 PHE HE1 H 7.15 0.020 1 201 35 PHE HE2 H 7.15 0.020 1 202 35 PHE HD1 H 6.99 0.020 1 203 35 PHE HD2 H 6.99 0.020 1 204 35 PHE H H 7.07 0.020 1 205 35 PHE HA H 4.37 0.020 1 206 35 PHE HB2 H 3.24 0.020 2 207 35 PHE HB3 H 3.08 0.020 2 208 35 PHE N N 118.00 0.200 1 209 36 CYS H H 8.80 0.020 1 210 36 CYS HA H 4.66 0.020 1 211 36 CYS HB2 H 3.06 0.020 2 212 36 CYS HB3 H 2.74 0.020 2 213 36 CYS N N 114.59 0.200 1 214 37 GLN H H 7.76 0.020 1 215 37 GLN HA H 4.04 0.020 1 216 37 GLN HG2 H 2.30 0.020 2 217 37 GLN HG3 H 2.23 0.020 2 218 37 GLN HB2 H 2.02 0.020 2 219 37 GLN HB3 H 1.96 0.020 2 220 37 GLN HE21 H 6.73 0.020 2 221 37 GLN HE22 H 7.39 0.020 2 222 37 GLN N N 122.25 0.200 1 223 38 TYR H H 7.71 0.020 1 224 38 TYR HB2 H 2.95 0.020 2 225 38 TYR HB3 H 2.83 0.020 2 226 38 TYR HA H 4.62 0.020 1 227 38 TYR N N 119.32 0.200 1 228 38 TYR HD1 H 6.74 0.020 1 229 38 TYR HD2 H 6.74 0.020 1 230 38 TYR HE1 H 6.58 0.020 1 231 38 TYR HE2 H 6.58 0.020 1 232 39 ALA H H 8.33 0.020 1 233 39 ALA HA H 4.02 0.020 1 234 39 ALA HB H 1.47 0.020 1 235 39 ALA N N 117.21 0.200 1 236 40 LYS H H 7.17 0.020 1 237 40 LYS HA H 4.29 0.020 1 238 40 LYS HE2 H 2.89 0.020 1 239 40 LYS HE3 H 2.89 0.020 1 240 40 LYS HB2 H 1.96 0.020 2 241 40 LYS HB3 H 1.79 0.020 2 242 40 LYS HG2 H 1.46 0.020 2 243 40 LYS HG3 H 1.54 0.020 2 244 40 LYS HZ H 7.46 0.020 1 245 40 LYS N N 114.74 0.200 1 246 41 ASP H H 7.59 0.020 1 247 41 ASP HA H 5.09 0.020 1 248 41 ASP HB2 H 3.51 0.020 1 249 41 ASP HB3 H 2.88 0.020 1 250 41 ASP N N 121.61 0.200 1 251 42 PRO HA H 4.27 0.020 1 252 42 PRO HD2 H 4.16 0.020 2 253 42 PRO HD3 H 3.95 0.020 2 254 42 PRO HB2 H 2.35 0.020 1 255 42 PRO HB3 H 2.35 0.020 1 256 42 PRO HG2 H 2.00 0.020 1 257 42 PRO HG3 H 2.00 0.020 1 258 43 THR H H 8.13 0.020 1 259 43 THR HA H 3.77 0.020 1 260 43 THR HB H 3.12 0.020 1 261 43 THR HG2 H 0.72 0.020 1 262 43 THR N N 115.76 0.200 1 263 44 TYR H H 7.53 0.020 1 264 44 TYR HA H 4.96 0.020 1 265 44 TYR HB2 H 3.41 0.020 2 266 44 TYR HB3 H 2.88 0.020 2 267 44 TYR N N 117.44 0.200 1 268 44 TYR HD1 H 7.05 0.020 1 269 44 TYR HD2 H 7.05 0.020 1 270 44 TYR HE1 H 6.64 0.020 1 271 44 TYR HE2 H 6.64 0.020 1 272 45 GLY H H 7.89 0.020 1 273 45 GLY HA2 H 3.97 0.020 2 274 45 GLY HA3 H 3.78 0.020 2 275 45 GLY N N 109.78 0.200 1 276 46 GLN H H 8.92 0.020 1 277 46 GLN HA H 3.85 0.020 1 278 46 GLN HG2 H 1.85 0.020 1 279 46 GLN HG3 H 1.85 0.020 1 280 46 GLN HB2 H 1.72 0.020 2 281 46 GLN HB3 H 1.63 0.020 2 282 46 GLN HE21 H 7.09 0.020 1 283 46 GLN HE22 H 6.73 0.020 1 284 46 GLN N N 117.59 0.200 1 285 47 TYR H H 7.33 0.020 1 286 47 TYR HA H 3.99 0.020 1 287 47 TYR HB3 H 2.99 0.020 1 288 47 TYR HB2 H 2.81 0.020 1 289 47 TYR N N 115.53 0.200 1 290 47 TYR HD1 H 6.91 0.020 1 291 47 TYR HD2 H 6.91 0.020 1 292 47 TYR HE1 H 6.77 0.020 1 293 47 TYR HE2 H 6.77 0.020 1 294 48 ILE H H 7.46 0.020 1 295 48 ILE HA H 3.60 0.020 1 296 48 ILE HB H 1.99 0.020 1 297 48 ILE HG12 H 1.65 0.020 1 298 48 ILE HG13 H 1.65 0.020 1 299 48 ILE HG2 H 0.87 0.020 1 300 48 ILE HD1 H 0.65 0.020 1 301 48 ILE N N 115.13 0.200 1 302 49 ARG H H 7.82 0.020 1 303 49 ARG HA H 4.21 0.020 1 304 49 ARG HD2 H 3.12 0.020 2 305 49 ARG HD3 H 3.02 0.020 2 306 49 ARG HB2 H 1.84 0.020 1 307 49 ARG HB3 H 1.84 0.020 1 308 49 ARG HG2 H 1.65 0.020 2 309 49 ARG HG3 H 1.48 0.020 2 310 49 ARG HE H 7.18 0.020 1 311 49 ARG N N 114.05 0.200 1 312 50 SER H H 6.89 0.020 1 313 50 SER HA H 4.73 0.020 1 314 50 SER HB2 H 4.22 0.020 1 315 50 SER HB3 H 3.98 0.020 1 316 50 SER N N 115.22 0.200 1 317 51 PRO HA H 4.44 0.020 1 318 51 PRO HD2 H 3.88 0.020 2 319 51 PRO HD3 H 3.84 0.020 2 320 51 PRO HB2 H 2.19 0.020 1 321 51 PRO HB3 H 2.19 0.020 1 322 51 PRO HG2 H 1.40 0.020 2 323 51 PRO HG3 H 1.35 0.020 2 324 52 HIS HE1 H 8.60 0.020 1 325 52 HIS HD2 H 7.06 0.020 1 326 52 HIS H H 7.89 0.020 1 327 52 HIS HA H 4.97 0.020 1 328 52 HIS HB2 H 3.31 0.020 2 329 52 HIS HB3 H 3.27 0.020 2 330 52 HIS N N 112.81 0.200 1 331 53 ALA H H 7.84 0.020 1 332 53 ALA HA H 3.90 0.020 1 333 53 ALA HB H 1.55 0.020 1 334 53 ALA N N 127.00 0.200 1 335 54 ARG H H 8.39 0.020 1 336 54 ARG HE H 7.24 0.020 1 337 54 ARG HA H 3.69 0.020 1 338 54 ARG HD2 H 3.16 0.020 1 339 54 ARG HD3 H 3.16 0.020 1 340 54 ARG HB2 H 1.81 0.020 1 341 54 ARG HB3 H 1.81 0.020 1 342 54 ARG HG2 H 1.67 0.020 2 343 54 ARG HG3 H 1.45 0.020 2 344 54 ARG N N 117.18 0.200 1 345 55 ASP H H 8.03 0.020 1 346 55 ASP HA H 4.35 0.020 1 347 55 ASP HB2 H 2.84 0.020 1 348 55 ASP HB3 H 2.65 0.020 1 349 55 ASP N N 117.49 0.200 1 350 56 THR H H 7.70 0.020 1 351 56 THR HB H 4.24 0.020 1 352 56 THR HA H 3.64 0.020 1 353 56 THR HG2 H 0.92 0.020 1 354 56 THR N N 117.79 0.200 1 355 57 LEU H H 7.26 0.020 1 356 57 LEU HA H 3.60 0.020 1 357 57 LEU HB3 H 1.82 0.020 1 358 57 LEU HG H 1.62 0.020 1 359 57 LEU HB2 H 1.38 0.020 1 360 57 LEU HD1 H 0.65 0.020 2 361 57 LEU HD2 H 0.54 0.020 2 362 57 LEU N N 119.70 0.200 1 363 58 THR H H 8.52 0.020 1 364 58 THR HB H 4.22 0.020 1 365 58 THR HA H 4.04 0.020 1 366 58 THR HG2 H 1.21 0.020 1 367 58 THR N N 115.07 0.200 1 368 59 SER H H 8.55 0.020 1 369 59 SER HA H 4.22 0.020 1 370 59 SER HB3 H 4.04 0.020 1 371 59 SER HB2 H 3.83 0.020 1 372 59 SER N N 121.40 0.200 1 373 60 CYS H H 7.43 0.020 1 374 60 CYS HA H 4.84 0.020 1 375 60 CYS HB2 H 3.19 0.020 1 376 60 CYS HB3 H 2.69 0.020 1 377 60 CYS N N 116.70 0.200 1 378 61 GLY H H 8.13 0.020 1 379 61 GLY HA2 H 4.00 0.020 2 380 61 GLY HA3 H 3.81 0.020 2 381 61 GLY N N 109.99 0.200 1 382 62 LEU H H 7.96 0.020 1 383 62 LEU HA H 4.54 0.020 1 384 62 LEU HB2 H 1.55 0.020 1 385 62 LEU HB3 H 1.55 0.020 1 386 62 LEU HG H 1.40 0.020 1 387 62 LEU HD1 H 0.81 0.020 2 388 62 LEU HD2 H 0.77 0.020 2 389 62 LEU N N 120.49 0.200 1 390 63 ALA H H 8.24 0.020 1 391 63 ALA HA H 4.22 0.020 1 392 63 ALA HB H 1.23 0.020 1 393 63 ALA N N 123.16 0.200 1 394 64 VAL H H 8.27 0.020 1 395 64 VAL HA H 4.01 0.020 1 396 64 VAL HB H 1.92 0.020 1 397 64 VAL HG1 H 0.92 0.020 2 398 64 VAL HG2 H 0.87 0.020 2 399 64 VAL N N 121.53 0.200 1 400 65 PRO HA H 4.43 0.020 1 401 65 PRO HD2 H 3.54 0.020 2 402 65 PRO HB2 H 2.32 0.020 1 403 65 PRO HB3 H 2.32 0.020 1 404 65 PRO HG2 H 2.05 0.020 2 405 65 PRO HG3 H 1.91 0.020 2 406 65 PRO HD3 H 3.85 0.020 2 407 66 HIS H H 8.54 0.020 1 408 66 HIS HB2 H 3.17 0.020 2 409 66 HIS HB3 H 3.07 0.020 2 410 66 HIS HA H 4.62 0.020 1 411 66 HIS N N 118.30 0.200 1 412 66 HIS HE1 H 8.48 0.020 1 413 66 HIS HD2 H 7.22 0.020 1 414 67 CYS H H 8.19 0.020 1 415 67 CYS HA H 4.61 0.020 1 416 67 CYS HB2 H 3.21 0.020 2 417 67 CYS HB3 H 2.52 0.020 2 418 67 CYS N N 126.78 0.200 1 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _PubMed_ID . _Citation_full ; J.L.Pons, T.E.Malliavin and M.A.Delsuc, J. Biomol. NMR 8, 445-452 (1996) ; save_ save_ref_2 _Saveframe_category citation _PubMed_ID 9730928 _Citation_full ; T.E.Malliavin, J.L.Pons and M.A.Delsuc, Bioinformatics 14-7, 624-631 (1998) ; save_