data_4930 #Corrected using PDB structure: 1PS2_ # #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 # 36 D HA 2.99 4.13 # 44 C HA 5.92 5.03 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.04 N/A N/A N/A -1.00 -0.09 # #bmr4930.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4930.str file): #HA CA CB CO N HN #N/A N/A N/A N/A -1.00 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.05 N/A N/A N/A +/-0.66 +/-0.10 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.794 N/A N/A N/A 0.798 0.566 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.174 N/A N/A N/A 2.356 0.348 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N Chemical Shift Assignments for the homodimer of human TFF1 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Williams Mark A. . 2 Polshakov Vladimir I. . 3 Feeney James . . stop_ _BMRB_accession_number 4930 _BMRB_flat_file_name bmr4930.str _Entry_type new _Submission_date 2000-12-22 _Accession_date 2000-12-22 _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' 344 '15N chemical shifts' 59 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; The solution structure of the disulphide-linked homodimer of the human trefoil protein TFF1 ; _Citation_status submitted _Citation_type journal _MEDLINE_UI_code . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Williams Mark A. . 2 Westley Bruce R. . 3 May Felicity "E. B." . 4 Feeney James . . stop_ _Journal_abbreviation "FEBS Lett." _Journal_volume ? _Page_first ? _Page_last ? _Year 2001 _Details ; Assignments are based on those derived earlier from a monomeric variant of the protein Polshakov et al. (1995 & 1997) see references ref_1 and ref_2. ; loop_ _Keyword trefoil ps2 pNR-2 TFF1 stop_ save_ ################################## # Molecular system description # ################################## save_system_TFF1 _Saveframe_category molecular_system _Mol_system_name "Human Trefoil Factor Family 1 protein homodimer" _Abbreviation_common TFF1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $TFF1_monomer 'subunit 2' $TFF1_monomer stop_ _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'disulfide bound and free' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'subunit 1' 1 'subunit 2' stop_ loop_ _Biological_function motogen 'growth factor' stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1PS2 "High Resolution Nmr Solution Structure Of Human Ps2, 19 Structures" . stop_ save_ ######################## # Monomeric polymers # ######################## save_TFF1_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Trefoil Factor Family 1" _Name_variant . _Abbreviation_common TFF1 _Mol_thiol_state 'disulfide bound and free' ############################## # Polymer residue sequence # ############################## _Residue_count 60 _Mol_residue_sequence ; EAQTETCTVAPRERQNCGFP GVTPSQCANKGCCFDDTVRG VPWCFYPNTIDVPPEEECEF ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 ALA 3 GLN 4 THR 5 GLU 6 THR 7 CYS 8 THR 9 VAL 10 ALA 11 PRO 12 ARG 13 GLU 14 ARG 15 GLN 16 ASN 17 CYS 18 GLY 19 PHE 20 PRO 21 GLY 22 VAL 23 THR 24 PRO 25 SER 26 GLN 27 CYS 28 ALA 29 ASN 30 LYS 31 GLY 32 CYS 33 CYS 34 PHE 35 ASP 36 ASP 37 THR 38 VAL 39 ARG 40 GLY 41 VAL 42 PRO 43 TRP 44 CYS 45 PHE 46 TYR 47 PRO 48 ASN 49 THR 50 ILE 51 ASP 52 VAL 53 PRO 54 PRO 55 GLU 56 GLU 57 GLU 58 CYS 59 GLU 60 PHE stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 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 PDB 1HI7 "A Chain A, Nmr Solution Structure Of TheDisulphide-Linked Homodimer Of Human Tff1, 10Structures" 100.00 60 100 100 2e-32 PDB 1PS2 "High Resolution Nmr Solution Structure OfHuman Ps2, 19 Structures" 100.00 60 98 98 7e-32 DBJ BAA95532.1 "trefoil factor, BCE1 [Homo sapiens]" 71.43 84 100 100 5e-33 DBJ BAB13729.1 "trefoil factor 1 [Homo sapiens]" 71.43 84 100 100 5e-33 EMBL CAA25155.1 "unnamed protein product [Homo sapiens]" 71.43 84 100 100 5e-33 EMBL CAA28695.1 "pS2 [Homo sapiens]" 71.43 84 100 100 5e-33 EMBL CAA36254.1 "pS2 protein [Homo sapiens]" 71.43 84 100 100 5e-33 GenBank AAA52402.1 "estrogen receptor" 72.29 83 100 100 5e-33 GenBank AAH32811.1 "Trefoil factor 1, precursor [Homosapiens]" 71.43 84 100 100 5e-33 PIR A26667 "pS2 protein precursor - human" 71.43 84 100 100 5e-33 PRF 1502207A "pS2 protein" 71.43 84 100 100 5e-33 PRF 1716375A "estrogen-regulated protein pNR-2" 71.43 84 100 100 5e-33 REF NP_003216.1 "trefoil factor 1 precursor; breastcancer estrogen-inducible sequence; gastrointestinaltrefoil protein pS2 [Homo sapiens]" 71.43 84 100 100 5e-33 SWISS-PROT P04155 "TFF1_HUMAN Trefoil factor 1 precursor (pS2protein) (HP1.A) (Breast cancer estrogen-inducibleprotein) (PNR-2)" 71.43 84 100 100 5e-33 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 disulphide 'subunit 1' 7 CYS SG 'subunit 1' 33 CYS SG single disulphide 'subunit 1' 17 CYS SG 'subunit 1' 32 CYS SG single disulphide 'subunit 1' 27 CYS SG 'subunit 1' 44 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 _Organ _Tissue _Cell_line _Fraction _Gene_mnemonic $TFF1_monomer Human 9606 Eukaryota Metazoa Homo sapiens "Breast, Stomach" epithelial "Mcf-7, Uacl" extracellular TFF1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $TFF1_monomer 'recombinant technology' "E. Coli" Escherichia coli BL21(DE3) plasmid "Pezz18 (Pharmacia)" 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 $TFF1_monomer 2 mM "U-95% 15N" 'sodium phosphate' 5 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 600 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model "UNITY PLUS" _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; TOCSY NOESY ROESY 15N-1H HSQC 15N-1H HSQC-NOESY ; save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.9 0.2 n/a temperature 298 1 K 'ionic strength' 0.01 0.003 M stop_ save_ save_cond_2 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.9 0.2 n/a temperature 283 1 K 'ionic strength' 0.01 0.003 M 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 . . . . 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 $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'subunit 1' 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 GLU HA H 4.05 0.01 1 2 1 GLU HB2 H 2.14 0.01 2 3 1 GLU HB3 H 2.08 0.01 2 4 1 GLU HG2 H 2.40 0.01 1 5 1 GLU HG3 H 2.40 0.01 1 6 2 ALA H H 8.80 0.01 1 7 2 ALA HA H 4.38 0.01 1 8 2 ALA HB H 1.39 0.01 1 9 2 ALA N N 124.70 0.05 1 10 3 GLN H H 8.53 0.01 1 11 3 GLN HA H 4.54 0.01 1 12 3 GLN HB2 H 2.13 0.01 1 13 3 GLN HB3 H 2.00 0.01 1 14 3 GLN HG2 H 2.40 0.01 1 15 3 GLN HG3 H 2.40 0.01 1 16 3 GLN HE21 H 7.59 0.01 2 17 3 GLN HE22 H 6.85 0.01 2 18 3 GLN N N 119.00 0.05 1 19 3 GLN NE2 N 112.25 0.05 1 20 4 THR H H 8.37 0.01 1 21 4 THR HA H 4.80 0.01 1 22 4 THR HB H 4.38 0.01 1 23 4 THR HG2 H 1.20 0.01 1 24 4 THR N N 113.65 0.05 1 25 5 GLU H H 8.56 0.01 1 26 5 GLU HA H 4.73 0.01 1 27 5 GLU HB2 H 2.04 0.01 1 28 5 GLU HB3 H 1.98 0.01 1 29 5 GLU HG2 H 2.28 0.01 1 30 5 GLU HG3 H 2.28 0.01 1 31 5 GLU N N 121.35 0.05 1 32 6 THR H H 8.34 0.01 1 33 6 THR HA H 4.62 0.01 1 34 6 THR HB H 4.23 0.01 1 35 6 THR HG2 H 1.23 0.01 1 36 6 THR N N 111.60 0.05 1 37 7 CYS H H 8.24 0.01 1 38 7 CYS HA H 5.30 0.01 1 39 7 CYS HB2 H 3.50 0.01 1 40 7 CYS HB3 H 2.81 0.01 1 41 7 CYS N N 117.30 0.05 1 42 8 THR H H 8.11 0.01 1 43 8 THR HA H 4.28 0.01 1 44 8 THR HB H 4.36 0.01 1 45 8 THR HG2 H 1.20 0.01 1 46 8 THR N N 118.05 0.05 1 47 9 VAL H H 7.43 0.01 1 48 9 VAL HA H 4.07 0.01 1 49 9 VAL HB H 1.72 0.01 1 50 9 VAL HG1 H 0.93 0.01 1 51 9 VAL HG2 H 1.14 0.01 1 52 9 VAL N N 126.20 0.05 1 53 10 ALA H H 9.07 0.01 1 54 10 ALA HA H 4.35 0.01 1 55 10 ALA HB H 1.33 0.01 1 56 10 ALA N N 132.85 0.05 1 57 11 PRO HA H 3.51 0.01 1 58 11 PRO HB2 H 2.08 0.01 1 59 11 PRO HB3 H 2.01 0.01 1 60 11 PRO HG2 H 2.24 0.01 2 61 11 PRO HG3 H 1.76 0.01 2 62 11 PRO HD2 H 3.85 0.01 1 63 11 PRO HD3 H 3.73 0.01 1 64 12 ARG H H 8.61 0.01 1 65 12 ARG HA H 4.11 0.01 1 66 12 ARG HB2 H 1.86 0.01 1 67 12 ARG HB3 H 1.86 0.01 1 68 12 ARG HG2 H 1.61 0.01 1 69 12 ARG HG3 H 1.61 0.01 1 70 12 ARG HD2 H 3.17 0.01 1 71 12 ARG HD3 H 3.17 0.01 1 72 12 ARG HE H 7.29 0.01 1 73 12 ARG N N 112.05 0.05 1 74 13 GLU H H 8.01 0.01 1 75 13 GLU HA H 4.38 0.01 1 76 13 GLU HB2 H 2.25 0.01 1 77 13 GLU HB3 H 1.89 0.01 1 78 13 GLU HG2 H 2.20 0.01 1 79 13 GLU HG3 H 2.20 0.01 1 80 13 GLU N N 115.50 0.05 1 81 14 ARG H H 7.00 0.01 1 82 14 ARG HA H 4.18 0.01 1 83 14 ARG HB2 H 1.20 0.01 1 84 14 ARG HB3 H 1.52 0.01 1 85 14 ARG HG2 H 1.60 0.01 1 86 14 ARG HG3 H 0.37 0.01 1 87 14 ARG HD2 H 1.78 0.01 1 88 14 ARG HD3 H 2.30 0.01 1 89 14 ARG HE H 5.54 0.01 1 90 14 ARG HH11 H 6.74 0.01 1 91 14 ARG HH12 H 6.74 0.01 1 92 14 ARG HH21 H 7.13 0.01 2 93 14 ARG HH22 H 7.40 0.01 2 94 14 ARG N N 118.55 0.05 1 95 15 GLN H H 9.94 0.01 1 96 15 GLN HA H 4.63 0.01 1 97 15 GLN HB2 H 2.31 0.01 1 98 15 GLN HB3 H 2.31 0.01 1 99 15 GLN HG2 H 2.57 0.01 2 100 15 GLN HG3 H 2.45 0.01 2 101 15 GLN HE21 H 6.84 0.01 2 102 15 GLN HE22 H 7.45 0.01 2 103 15 GLN N N 123.60 0.05 1 104 15 GLN NE2 N 112.55 0.05 1 105 16 ASN H H 9.05 0.01 1 106 16 ASN HA H 4.49 0.01 1 107 16 ASN HB2 H 2.99 0.01 1 108 16 ASN HB3 H 2.78 0.01 1 109 16 ASN HD21 H 6.72 0.01 2 110 16 ASN HD22 H 7.81 0.01 2 111 16 ASN N N 120.40 0.05 1 112 16 ASN ND2 N 114.35 0.05 1 113 17 CYS H H 9.27 0.01 1 114 17 CYS HA H 4.49 0.01 1 115 17 CYS HB2 H 2.60 0.01 1 116 17 CYS HB3 H 1.48 0.01 1 117 17 CYS N N 125.10 0.05 1 118 18 GLY H H 8.03 0.01 1 119 18 GLY HA2 H 4.23 0.01 1 120 18 GLY HA3 H 3.35 0.01 1 121 18 GLY N N 105.90 0.05 1 122 19 PHE H H 6.48 0.01 1 123 19 PHE HA H 5.01 0.01 1 124 19 PHE HB2 H 3.29 0.01 1 125 19 PHE HB3 H 3.14 0.01 1 126 19 PHE HD1 H 7.03 0.01 1 127 19 PHE HD2 H 7.03 0.01 1 128 19 PHE HE1 H 7.25 0.01 1 129 19 PHE HE2 H 7.25 0.01 1 130 19 PHE HZ H 7.24 0.01 1 131 19 PHE N N 116.20 0.05 1 132 20 PRO HA H 4.30 0.01 1 133 20 PRO HB2 H 2.30 0.01 1 134 20 PRO HB3 H 2.00 0.01 1 135 20 PRO HG2 H 2.20 0.01 1 136 20 PRO HG3 H 2.20 0.01 1 137 20 PRO HD2 H 3.92 0.01 2 138 20 PRO HD3 H 3.79 0.01 2 139 21 GLY H H 8.89 0.01 1 140 21 GLY HA2 H 4.31 0.01 1 141 21 GLY HA3 H 3.77 0.01 1 142 21 GLY N N 112.30 0.05 1 143 22 VAL H H 7.53 0.01 1 144 22 VAL HA H 3.93 0.01 1 145 22 VAL HB H 0.84 0.01 1 146 22 VAL HG1 H 1.08 0.01 1 147 22 VAL HG2 H 0.84 0.01 1 148 22 VAL N N 120.90 0.05 1 149 23 THR H H 8.12 0.01 1 150 23 THR HA H 4.83 0.01 1 151 23 THR HB H 4.64 0.01 1 152 23 THR HG1 H 5.41 0.01 1 153 23 THR HG2 H 1.33 0.01 1 154 23 THR N N 116.45 0.05 1 155 24 PRO HA H 3.22 0.01 1 156 24 PRO HB2 H 1.74 0.01 1 157 24 PRO HB3 H 1.60 0.01 1 158 24 PRO HG2 H 1.74 0.01 2 159 24 PRO HG3 H 0.70 0.01 2 160 24 PRO HD2 H 3.29 0.01 1 161 24 PRO HD3 H 3.67 0.01 1 162 25 SER H H 8.09 0.01 1 163 25 SER HA H 4.15 0.01 1 164 25 SER HB2 H 3.78 0.01 1 165 25 SER HB3 H 3.78 0.01 1 166 25 SER N N 111.10 0.05 1 167 26 GLN H H 7.63 0.01 1 168 26 GLN HA H 4.02 0.01 1 169 26 GLN HB2 H 1.95 0.01 1 170 26 GLN HB3 H 2.37 0.01 1 171 26 GLN HG2 H 2.50 0.01 1 172 26 GLN HG3 H 2.50 0.01 1 173 26 GLN HE21 H 6.82 0.01 2 174 26 GLN HE22 H 7.51 0.01 2 175 26 GLN N N 121.15 0.05 1 176 26 GLN NE2 N 109.50 0.05 1 177 27 CYS H H 8.38 0.01 1 178 27 CYS HA H 3.91 0.01 1 179 27 CYS HB2 H 3.20 0.01 1 180 27 CYS HB3 H 2.93 0.01 1 181 27 CYS N N 117.00 0.05 1 182 28 ALA H H 8.27 0.01 1 183 28 ALA HA H 4.27 0.01 1 184 28 ALA HB H 1.47 0.01 1 185 28 ALA N N 120.45 0.05 1 186 29 ASN H H 8.21 0.01 1 187 29 ASN HA H 4.53 0.01 1 188 29 ASN HB2 H 2.88 0.01 2 189 29 ASN HB3 H 2.94 0.01 2 190 29 ASN HD21 H 6.89 0.01 2 191 29 ASN HD22 H 7.58 0.01 2 192 29 ASN N N 117.05 0.05 1 193 29 ASN ND2 N 111.35 0.05 1 194 30 LYS H H 7.31 0.01 1 195 30 LYS HA H 4.44 0.01 1 196 30 LYS HB2 H 1.94 0.01 1 197 30 LYS HB3 H 1.94 0.01 1 198 30 LYS HG2 H 1.74 0.01 1 199 30 LYS HG3 H 1.74 0.01 1 200 30 LYS HD2 H 1.68 0.01 1 201 30 LYS HD3 H 1.68 0.01 1 202 30 LYS N N 116.05 0.05 1 203 31 GLY H H 8.08 0.01 1 204 31 GLY HA2 H 3.78 0.01 1 205 31 GLY HA3 H 4.18 0.01 1 206 31 GLY N N 105.55 0.05 1 207 32 CYS H H 7.40 0.01 1 208 32 CYS HA H 4.41 0.01 1 209 32 CYS HB2 H 3.16 0.01 1 210 32 CYS HB3 H 2.59 0.01 1 211 32 CYS N N 116.45 0.05 1 212 33 CYS H H 8.50 0.01 1 213 33 CYS HA H 4.30 0.01 1 214 33 CYS HB2 H 2.21 0.01 1 215 33 CYS HB3 H 0.88 0.01 1 216 33 CYS N N 119.05 0.05 1 217 34 PHE H H 8.56 0.01 1 218 34 PHE HA H 5.85 0.01 1 219 34 PHE HB2 H 3.06 0.01 1 220 34 PHE HB3 H 2.64 0.01 1 221 34 PHE HD1 H 7.02 0.01 1 222 34 PHE HD2 H 7.02 0.01 1 223 34 PHE HE1 H 7.23 0.01 1 224 34 PHE HE2 H 7.23 0.01 1 225 34 PHE HZ H 7.39 0.01 1 226 34 PHE N N 121.75 0.05 1 227 35 ASP H H 9.16 0.01 1 228 35 ASP HA H 4.52 0.01 1 229 35 ASP HB2 H 2.78 0.01 1 230 35 ASP HB3 H 3.00 0.01 1 231 35 ASP N N 126.50 0.05 1 232 36 ASP H H 7.93 0.01 1 233 36 ASP HA H 3.03 0.01 1 234 36 ASP HB2 H 1.30 0.01 1 235 36 ASP HB3 H 1.18 0.01 1 236 36 ASP N N 123.85 0.05 1 237 37 THR H H 7.97 0.01 1 238 37 THR HA H 4.00 0.01 1 239 37 THR HB H 4.28 0.01 1 240 37 THR HG2 H 1.24 0.01 1 241 37 THR N N 108.20 0.05 1 242 38 VAL H H 7.70 0.01 1 243 38 VAL HA H 4.28 0.01 1 244 38 VAL HB H 1.79 0.01 1 245 38 VAL HG1 H 0.86 0.01 1 246 38 VAL HG2 H 0.79 0.01 1 247 38 VAL N N 120.10 0.05 1 248 39 ARG H H 8.73 0.01 1 249 39 ARG HA H 4.55 0.01 1 250 39 ARG HB2 H 1.86 0.01 2 251 39 ARG HB3 H 1.83 0.01 2 252 39 ARG HG2 H 1.72 0.01 1 253 39 ARG HG3 H 1.72 0.01 1 254 39 ARG HD2 H 3.28 0.01 1 255 39 ARG HD3 H 3.28 0.01 1 256 39 ARG HE H 7.27 0.01 1 257 39 ARG N N 125.85 0.05 1 258 40 GLY H H 8.96 0.01 1 259 40 GLY HA2 H 4.05 0.01 2 260 40 GLY HA3 H 3.66 0.01 2 261 40 GLY N N 108.55 0.05 1 262 41 VAL H H 7.09 0.01 1 263 41 VAL HA H 4.69 0.01 1 264 41 VAL HB H 2.06 0.01 1 265 41 VAL HG1 H 0.61 0.01 1 266 41 VAL HG2 H 0.76 0.01 1 267 41 VAL N N 111.90 0.05 1 268 42 PRO HA H 4.12 0.01 1 269 42 PRO HB2 H 2.24 0.01 1 270 42 PRO HB3 H 1.75 0.01 1 271 42 PRO HG2 H 2.24 0.01 2 272 42 PRO HG3 H 1.78 0.01 2 273 42 PRO HD2 H 3.69 0.01 1 274 42 PRO HD3 H 3.50 0.01 1 275 43 TRP H H 8.00 0.01 1 276 43 TRP HA H 4.88 0.01 1 277 43 TRP HB2 H 2.29 0.01 1 278 43 TRP HB3 H 2.78 0.01 1 279 43 TRP HD1 H 7.11 0.01 1 280 43 TRP HE1 H 9.75 0.01 1 281 43 TRP HE3 H 7.80 0.01 1 282 43 TRP HZ2 H 7.45 0.01 1 283 43 TRP HZ3 H 7.32 0.01 1 284 43 TRP HH2 H 7.32 0.01 1 285 43 TRP N N 122.15 0.05 1 286 43 TRP NE1 N 126.60 0.05 1 287 44 CYS H H 8.67 0.01 1 288 44 CYS HA H 5.96 0.01 1 289 44 CYS HB2 H 2.98 0.01 1 290 44 CYS HB3 H 2.64 0.01 1 291 44 CYS N N 115.50 0.05 1 292 45 PHE H H 9.37 0.01 1 293 45 PHE HA H 5.71 0.01 1 294 45 PHE HB2 H 2.58 0.01 1 295 45 PHE HB3 H 3.18 0.01 1 296 45 PHE HD1 H 7.29 0.01 3 297 45 PHE HD2 H 6.96 0.01 3 298 45 PHE HE1 H 7.28 0.01 3 299 45 PHE HE2 H 7.14 0.01 3 300 45 PHE HZ H 7.43 0.01 1 301 45 PHE N N 124.55 0.05 1 302 46 TYR H H 7.95 0.01 1 303 46 TYR HA H 4.78 0.01 1 304 46 TYR HB2 H 3.34 0.01 1 305 46 TYR HB3 H 2.89 0.01 1 306 46 TYR HD1 H 7.16 0.01 1 307 46 TYR HD2 H 7.16 0.01 1 308 46 TYR HE1 H 6.94 0.01 1 309 46 TYR HE2 H 6.94 0.01 1 310 46 TYR N N 119.00 0.05 1 311 47 PRO HA H 4.81 0.01 1 312 47 PRO HB2 H 2.13 0.01 1 313 47 PRO HB3 H 1.97 0.01 1 314 47 PRO HG2 H 1.92 0.01 1 315 47 PRO HG3 H 1.92 0.01 1 316 47 PRO HD2 H 3.87 0.01 2 317 47 PRO HD3 H 4.05 0.01 2 318 48 ASN H H 8.67 0.01 1 319 48 ASN HA H 4.93 0.01 1 320 48 ASN HB2 H 2.80 0.01 1 321 48 ASN HB3 H 2.80 0.01 1 322 48 ASN HD21 H 6.93 0.01 2 323 48 ASN HD22 H 7.49 0.01 2 324 48 ASN N N 115.75 0.05 1 325 48 ASN ND2 N 111.65 0.05 1 326 49 THR H H 8.04 0.01 1 327 49 THR HA H 4.54 0.01 1 328 49 THR HB H 4.21 0.01 1 329 49 THR HG2 H 1.20 0.01 1 330 49 THR N N 112.05 0.05 1 331 50 ILE H H 8.08 0.01 1 332 50 ILE HA H 4.28 0.01 1 333 50 ILE HB H 1.83 0.01 1 334 50 ILE HG12 H 1.39 0.01 1 335 50 ILE HG13 H 1.08 0.01 1 336 50 ILE HG2 H 0.85 0.01 1 337 50 ILE HD1 H 0.81 0.01 1 338 50 ILE N N 121.40 0.05 1 339 51 ASP H H 8.38 0.01 1 340 51 ASP HA H 4.69 0.01 1 341 51 ASP HB2 H 2.56 0.01 1 342 51 ASP HB3 H 2.68 0.01 1 343 51 ASP N N 123.60 0.05 1 344 52 VAL H H 8.07 0.01 1 345 52 VAL HA H 4.37 0.01 1 346 52 VAL HB H 2.02 0.01 1 347 52 VAL HG1 H 0.93 0.01 2 348 52 VAL HG2 H 0.88 0.01 2 349 52 VAL N N 120.95 0.05 1 350 53 PRO HA H 4.65 0.01 1 351 53 PRO HB2 H 2.32 0.01 2 352 53 PRO HB3 H 1.88 0.01 2 353 53 PRO HG2 H 2.03 0.01 2 354 53 PRO HG3 H 1.96 0.01 2 355 53 PRO HD2 H 3.85 0.01 2 356 53 PRO HD3 H 3.65 0.01 2 357 54 PRO HG2 H 2.03 0.01 1 358 54 PRO HG3 H 2.03 0.01 1 359 54 PRO HD2 H 3.65 0.01 2 360 54 PRO HD3 H 3.80 0.01 2 361 55 GLU H H 8.47 0.01 1 362 55 GLU HA H 4.27 0.01 1 363 55 GLU HB2 H 2.04 0.01 2 364 55 GLU HB3 H 1.93 0.01 2 365 55 GLU HG2 H 2.30 0.01 1 366 55 GLU HG3 H 2.30 0.01 1 367 55 GLU N N 119.70 0.05 1 368 56 GLU H H 8.41 0.01 1 369 56 GLU HA H 4.24 0.01 1 370 56 GLU HB2 H 2.05 0.01 2 371 56 GLU HB3 H 1.91 0.01 2 372 56 GLU HG2 H 2.28 0.01 1 373 56 GLU HG3 H 2.28 0.01 1 374 56 GLU N N 120.75 0.05 1 375 57 GLU H H 8.42 0.01 1 376 57 GLU HA H 4.31 0.01 1 377 57 GLU HB2 H 2.05 0.01 2 378 57 GLU HB3 H 1.91 0.01 2 379 57 GLU HG2 H 2.28 0.01 1 380 57 GLU HG3 H 2.28 0.01 1 381 57 GLU N N 120.85 0.05 1 382 58 CYS H H 8.55 0.01 1 383 58 CYS HA H 4.64 0.01 1 384 58 CYS HB2 H 3.13 0.01 2 385 58 CYS HB3 H 2.95 0.01 2 386 58 CYS N N 118.65 0.05 1 387 59 GLU H H 8.36 0.01 1 388 59 GLU HA H 4.29 0.01 1 389 59 GLU HB2 H 1.95 0.01 2 390 59 GLU HB3 H 1.84 0.01 2 391 59 GLU HG2 H 2.25 0.01 1 392 59 GLU HG3 H 2.25 0.01 1 393 59 GLU N N 122.25 0.05 1 394 60 PHE H H 7.72 0.01 1 395 60 PHE HA H 4.42 0.01 1 396 60 PHE HB2 H 3.16 0.01 2 397 60 PHE HB3 H 2.93 0.01 2 398 60 PHE HD1 H 7.22 0.01 1 399 60 PHE HD2 H 7.22 0.01 1 400 60 PHE HE1 H 7.32 0.01 1 401 60 PHE HE2 H 7.32 0.01 1 402 60 PHE HZ H 7.28 0.01 1 403 60 PHE N N 125.05 0.05 1 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _MEDLINE_UI_code 97250379 _Citation_full ; Polshakov VI, Williams MA, Gargaro AR, Frenkiel TA, Westley BR, Chadwick MP, May FE, Feeney J. High-resolution solution structure of human pNR-2/pS2: a single trefoil motif protein. J Mol Biol. 1997 Mar 28;267(2):418-32. ; save_ save_ref_2 _Saveframe_category citation _MEDLINE_UI_code 96085149 _Citation_full ; Polshakov VI, Frenkiel TA, Westley B, Chadwick M, May F, Carr MD, Feeney J. NMR-based structural studies of the pNR-2/pS2 single domain trefoil peptide. Similarities to porcine spasmolytic peptide and evidence for a monomeric structure. Eur J Biochem. 1995 Nov 1;233(3):847-55. ; save_