data_6165 #Corrected using PDB structure: 1SSLA # #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 # 4 M HA 4.42 3.36 # 6 C HA 4.74 2.77 # 12 C HA 3.82 4.55 # 15 C HA 3.77 4.88 # 18 A HA 3.88 4.70 # 22 V HA 3.90 4.64 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 29 D H 8.90 6.31 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.01 N/A N/A N/A N/A -0.07 # #bmr6165.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6165.str file): #HA CA CB CO N HN #N/A N/A N/A N/A N/A N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.06 N/A N/A N/A N/A +/-0.11 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.302 N/A N/A N/A N/A 0.268 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.190 N/A N/A N/A N/A 0.366 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the PSI domain from the Met receptor ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kozlov G. . . 2 Perreault A. . . 3 Schrag J. D. . 4 Cygler M. . . 5 Gehring K. . . 6 Ekiel I. . . stop_ _BMRB_accession_number 6165 _BMRB_flat_file_name bmr6165.str _Entry_type new _Submission_date 2004-04-02 _Accession_date 2004-04-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 220 'coupling constants' 38 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Insights into function of PSI domains from structure of the Met receptor PSI domain ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 15358240 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kozlov G. . . 2 Perreault A. . . 3 Schrag J. D. . 4 Park M. . . 5 Cygler M. . . 6 Gehring K. . . 7 Ekiel I. . . stop_ _Journal_abbreviation "Biochem. Biophys. Res. Commun." _Journal_volume 321 _Journal_issue 1 _Page_first 234 _Page_last 240 _Year 2004 loop_ _Keyword "cysteine knot" stop_ save_ ################################## # Molecular system description # ################################## save_system_receptor _Saveframe_category molecular_system _Mol_system_name "Hepatocyte growth factor receptor" _Abbreviation_common "Hepatocyte growth factor receptor" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "receptor" $receptor stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1SSL ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_receptor _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Hepatocyte growth factor receptor" _Name_variant . _Abbreviation_common "Hepatocyte growth factor receptor" _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Residue_count 48 _Mol_residue_sequence ; GSAMGCRHFQSCSQCLSAPP FVQCGWCHDKCVRSEECLSG TWTQQICL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 ALA 4 MET 5 GLY 6 CYS 7 ARG 8 HIS 9 PHE 10 GLN 11 SER 12 CYS 13 SER 14 GLN 15 CYS 16 LEU 17 SER 18 ALA 19 PRO 20 PRO 21 PHE 22 VAL 23 GLN 24 CYS 25 GLY 26 TRP 27 CYS 28 HIS 29 ASP 30 LYS 31 CYS 32 VAL 33 ARG 34 SER 35 GLU 36 GLU 37 CYS 38 LEU 39 SER 40 GLY 41 THR 42 TRP 43 THR 44 GLN 45 GLN 46 ILE 47 CYS 48 LEU stop_ _Sequence_homology_query_date 2004-11-15 _Sequence_homology_query_revised_last_date 2004-11-15 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_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 "receptor" 6 CYS SG "receptor" 24 CYS SG single disulfide "receptor" 12 CYS SG "receptor" 47 CYS SG single disulfide "receptor" 15 CYS SG "receptor" 31 CYS SG single disulfide "receptor" 27 CYS SG "receptor" 37 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 $receptor Human 9606 Eukaryota Metazoa Homo sapiens 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 $receptor 'recombinant technology' "E. coli" Escherichia coli "ORIGAMI(NOVAGEN)" plasmid PET32A 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 $receptor 1 mM . 'phosphate buffer' 50 mM . NaCl 0.15 M . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $receptor 1 mM . 'phosphate buffer' 50 mM . NaCl 0.15 M . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.1 loop_ _Task "collection" "processing" stop_ _Details "Bruker Biospin" save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task "data analysis" stop_ _Details Wuthrich save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.6 loop_ _Task "structure solution" stop_ _Details Guentert save_ save_Xplor-NIH _Saveframe_category software _Name Xplor-NIH _Version 2.9.2 loop_ _Task refinement stop_ _Details Clore save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 2D NOESY DQF-COSY 2D NOESY ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . n/a temperature 283 . K 'ionic strength' 0.15 . M pressure 1 . atm 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 . ppm . . indirect . . . 1.0 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_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "receptor" 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 GLY HA2 H 3.97 0.01 2 2 2 SER H H 8.73 0.01 1 3 2 SER HA H 4.41 0.01 1 4 2 SER HB2 H 3.79 0.01 2 5 3 ALA H H 8.60 0.01 1 6 3 ALA HA H 4.25 0.01 1 7 3 ALA HB H 1.29 0.01 1 8 4 MET H H 8.40 0.01 1 9 4 MET HA H 4.41 0.01 1 10 4 MET HB2 H 1.94 0.01 2 11 4 MET HG2 H 2.46 0.01 2 12 5 GLY H H 8.33 0.01 1 13 5 GLY HA2 H 4.06 0.01 2 14 5 GLY HA3 H 4.04 0.01 2 15 6 CYS H H 8.93 0.01 1 16 6 CYS HA H 4.73 0.01 1 17 6 CYS HB2 H 3.04 0.01 2 18 6 CYS HB3 H 2.94 0.01 2 19 7 ARG H H 8.14 0.01 1 20 7 ARG HA H 4.49 0.01 1 21 7 ARG HB2 H 1.76 0.01 2 22 7 ARG HB3 H 1.70 0.01 2 23 7 ARG HG2 H 1.87 0.01 2 24 7 ARG HD2 H 3.15 0.01 2 25 7 ARG HD3 H 3.25 0.01 2 26 7 ARG HH21 H 7.39 0.01 2 27 8 HIS H H 7.65 0.01 1 28 8 HIS HA H 4.16 0.01 1 29 8 HIS HB2 H 2.89 0.01 2 30 8 HIS HB3 H 2.56 0.01 2 31 8 HIS HD2 H 6.39 0.01 1 32 9 PHE H H 7.51 0.01 1 33 9 PHE HA H 4.49 0.01 1 34 9 PHE HB2 H 3.52 0.01 2 35 9 PHE HB3 H 2.61 0.01 2 36 9 PHE HD1 H 7.49 0.01 3 37 9 PHE HE1 H 7.31 0.01 3 38 10 GLN H H 8.44 0.01 1 39 10 GLN HA H 4.32 0.01 1 40 10 GLN HB2 H 1.95 0.01 2 41 10 GLN HG2 H 2.37 0.01 2 42 11 SER H H 7.48 0.01 1 43 11 SER HA H 4.40 0.01 1 44 11 SER HB2 H 3.66 0.01 2 45 12 CYS H H 8.01 0.01 1 46 12 CYS HA H 3.81 0.01 1 47 12 CYS HB2 H 2.53 0.01 2 48 12 CYS HB3 H 2.18 0.01 2 49 13 SER H H 8.48 0.01 1 50 13 SER HA H 3.62 0.01 1 51 13 SER HB2 H 3.57 0.01 2 52 14 GLN H H 7.26 0.01 1 53 14 GLN HA H 3.84 0.01 1 54 14 GLN HB2 H 2.19 0.01 2 55 14 GLN HB3 H 1.97 0.01 2 56 14 GLN HG2 H 2.34 0.01 2 57 15 CYS H H 8.26 0.01 1 58 15 CYS HA H 3.76 0.01 1 59 15 CYS HB2 H 3.22 0.01 2 60 15 CYS HB3 H 3.11 0.01 2 61 16 LEU H H 8.24 0.01 1 62 16 LEU HA H 3.86 0.01 1 63 16 LEU HB2 H 1.44 0.01 2 64 16 LEU HB3 H 1.35 0.01 2 65 16 LEU HG H 1.53 0.01 1 66 16 LEU HD1 H 0.54 0.01 2 67 16 LEU HD2 H 0.46 0.01 2 68 17 SER H H 7.06 0.01 1 69 17 SER HA H 4.36 0.01 1 70 17 SER HB2 H 3.77 0.01 2 71 18 ALA H H 6.61 0.01 1 72 18 ALA HA H 3.87 0.01 1 73 18 ALA HB H 0.62 0.01 1 74 20 PRO HA H 4.58 0.01 1 75 20 PRO HB2 H 2.38 0.01 2 76 20 PRO HB3 H 1.44 0.01 2 77 20 PRO HG2 H 2.08 0.01 2 78 20 PRO HG3 H 1.99 0.01 2 79 20 PRO HD2 H 3.88 0.01 2 80 20 PRO HD3 H 3.80 0.01 2 81 21 PHE H H 7.67 0.01 1 82 21 PHE HA H 4.49 0.01 1 83 21 PHE HB2 H 3.32 0.01 2 84 21 PHE HB3 H 3.05 0.01 2 85 21 PHE HD1 H 7.20 0.01 3 86 21 PHE HE1 H 7.36 0.01 3 87 22 VAL H H 7.16 0.01 1 88 22 VAL HA H 3.89 0.01 1 89 22 VAL HB H 2.18 0.01 1 90 22 VAL HG1 H 0.93 0.01 2 91 22 VAL HG2 H 0.78 0.01 2 92 23 GLN H H 7.47 0.01 1 93 23 GLN HA H 4.20 0.01 1 94 23 GLN HB2 H 2.15 0.01 2 95 23 GLN HG2 H 2.03 0.01 2 96 24 CYS H H 7.61 0.01 1 97 24 CYS HA H 4.96 0.01 1 98 24 CYS HB2 H 3.16 0.01 2 99 24 CYS HB3 H 2.35 0.01 2 100 25 GLY H H 8.94 0.01 1 101 25 GLY HA2 H 3.73 0.01 2 102 26 TRP H H 8.49 0.01 1 103 26 TRP HA H 5.04 0.01 1 104 26 TRP HB2 H 3.04 0.01 2 105 26 TRP HB3 H 2.70 0.01 2 106 26 TRP HD1 H 7.20 0.01 1 107 26 TRP HE3 H 7.16 0.01 1 108 26 TRP HE1 H 9.32 0.01 1 109 26 TRP HZ3 H 6.50 0.01 1 110 26 TRP HZ2 H 7.23 0.01 1 111 26 TRP HH2 H 6.82 0.01 1 112 27 CYS H H 8.70 0.01 1 113 27 CYS HA H 4.92 0.01 1 114 27 CYS HB2 H 3.15 0.01 2 115 27 CYS HB3 H 2.31 0.01 2 116 28 HIS H H 9.01 0.01 1 117 28 HIS HA H 4.03 0.01 1 118 28 HIS HB2 H 3.63 0.01 2 119 28 HIS HB3 H 3.04 0.01 2 120 29 ASP H H 8.97 0.01 1 121 29 ASP HA H 4.29 0.01 1 122 29 ASP HB2 H 2.86 0.01 2 123 29 ASP HB3 H 2.10 0.01 2 124 30 LYS H H 8.92 0.01 1 125 30 LYS HA H 3.97 0.01 1 126 30 LYS HB2 H 1.70 0.01 2 127 30 LYS HB3 H 1.24 0.01 2 128 30 LYS HG2 H 1.41 0.01 2 129 30 LYS HD2 H 1.56 0.01 2 130 30 LYS HE2 H 2.85 0.01 2 131 31 CYS H H 8.92 0.01 1 132 31 CYS HA H 5.28 0.01 1 133 31 CYS HB2 H 2.95 0.01 2 134 32 VAL H H 9.03 0.01 1 135 32 VAL HA H 5.04 0.01 1 136 32 VAL HB H 2.59 0.01 1 137 32 VAL HG1 H 0.77 0.01 1 138 32 VAL HG2 H 0.77 0.01 1 139 33 ARG H H 8.94 0.01 1 140 33 ARG HA H 4.97 0.01 1 141 33 ARG HB2 H 2.13 0.01 2 142 33 ARG HB3 H 1.49 0.01 2 143 33 ARG HG2 H 1.78 0.01 2 144 33 ARG HD2 H 3.19 0.01 2 145 33 ARG HD3 H 3.40 0.01 2 146 33 ARG HH21 H 7.75 0.01 2 147 33 ARG HH22 H 6.96 0.01 2 148 34 SER H H 9.14 0.01 1 149 35 GLU H H 9.17 0.01 1 150 35 GLU HA H 3.98 0.01 1 151 35 GLU HB2 H 1.90 0.01 2 152 35 GLU HG2 H 2.24 0.01 2 153 35 GLU HG3 H 2.00 0.01 2 154 36 GLU H H 7.55 0.01 1 155 36 GLU HA H 3.96 0.01 1 156 36 GLU HB2 H 2.27 0.01 2 157 36 GLU HG2 H 2.17 0.01 2 158 37 CYS H H 9.10 0.01 1 159 37 CYS HA H 5.04 0.01 1 160 37 CYS HB2 H 3.30 0.01 2 161 37 CYS HB3 H 2.35 0.01 2 162 38 LEU HA H 4.39 0.01 1 163 38 LEU HB2 H 1.61 0.01 2 164 38 LEU HB3 H 1.51 0.01 2 165 38 LEU HD1 H 0.83 0.01 2 166 38 LEU HD2 H 0.70 0.01 2 167 39 SER H H 7.68 0.01 1 168 39 SER HA H 4.37 0.01 1 169 39 SER HB2 H 3.93 0.01 2 170 39 SER HB3 H 3.69 0.01 2 171 40 GLY H H 8.25 0.01 1 172 40 GLY HA2 H 4.07 0.01 2 173 40 GLY HA3 H 3.89 0.01 2 174 41 THR H H 7.81 0.01 1 175 41 THR HA H 4.41 0.01 1 176 41 THR HB H 4.37 0.01 1 177 41 THR HG2 H 1.09 0.01 1 178 42 TRP H H 8.38 0.01 1 179 42 TRP HA H 4.75 0.01 1 180 42 TRP HB2 H 3.19 0.01 2 181 42 TRP HB3 H 3.07 0.01 2 182 42 TRP HD1 H 6.56 0.01 1 183 42 TRP HE3 H 7.39 0.01 1 184 42 TRP HE1 H 9.94 0.01 1 185 42 TRP HZ2 H 7.33 0.01 1 186 42 TRP HH2 H 6.86 0.01 1 187 43 THR H H 7.92 0.01 1 188 43 THR HA H 4.60 0.01 1 189 43 THR HB H 4.19 0.01 1 190 43 THR HG2 H 1.42 0.01 1 191 44 GLN H H 8.72 0.01 1 192 44 GLN HA H 4.29 0.01 1 193 44 GLN HB2 H 2.15 0.01 2 194 44 GLN HB3 H 1.59 0.01 2 195 44 GLN HG2 H 1.86 0.01 2 196 44 GLN HG3 H 1.21 0.01 2 197 44 GLN HE21 H 7.56 0.01 1 198 44 GLN HE22 H 7.38 0.01 1 199 45 GLN H H 8.82 0.01 1 200 45 GLN HA H 4.36 0.01 1 201 45 GLN HB2 H 2.01 0.01 2 202 45 GLN HB3 H 1.78 0.01 2 203 45 GLN HG2 H 2.25 0.01 2 204 46 ILE H H 7.18 0.01 1 205 46 ILE HA H 4.22 0.01 1 206 46 ILE HB H 1.66 0.01 1 207 46 ILE HG2 H 0.73 0.01 1 208 46 ILE HG12 H 1.33 0.01 2 209 46 ILE HG13 H 0.97 0.01 2 210 46 ILE HD1 H 0.76 0.01 1 211 47 CYS H H 8.14 0.01 1 212 47 CYS HA H 4.63 0.01 1 213 47 CYS HB2 H 2.81 0.01 2 214 47 CYS HB3 H 2.35 0.01 2 215 48 LEU H H 8.22 0.01 1 216 48 LEU HA H 4.07 0.01 1 217 48 LEU HB2 H 1.54 0.01 2 218 48 LEU HG H 0.88 0.01 1 219 48 LEU HD1 H 0.79 0.01 2 220 48 LEU HD2 H 0.73 0.01 2 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Saveframe_category coupling_constants loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name "receptor" loop_ _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_value_error 3JHNHA 3 ALA H 3 ALA HA 7.2 1.0 3JHNHA 4 MET H 4 MET HA 7.8 1.0 3JHNHA 5 GLY H 5 GLY HA 11.0 1.0 3JHNHA 7 ARG H 7 ARG HA 5.0 1.0 3JHNHA 8 HIS H 8 HIS HA 7.6 1.0 3JHNHA 9 PHE H 9 PHE HA 5.8 1.0 3JHNHA 10 GLN H 10 GLN HA 8.0 1.0 3JHNHA 11 SER H 11 SER HA 7.8 1.0 3JHNHA 13 SER H 13 SER HA 5.4 1.0 3JHNHA 14 GLN H 14 GLN HA 6.3 1.0 3JHNHA 15 CYS H 15 CYS HA 6.3 1.0 3JHNHA 16 LEU H 16 LEU HA 6.6 1.0 3JHNHA 17 SER H 17 SER HA 8.4 1.0 3JHNHA 18 ALA H 18 ALA HA 4.7 1.0 3JHNHA 21 PHE H 21 PHE HA 7.1 1.0 3JHNHA 22 VAL H 22 VAL HA 8.3 1.0 3JHNHA 23 GLN H 23 GLN HA 9.9 1.0 3JHNHA 24 CYS H 24 CYS HA 8.2 1.0 3JHNHA 25 GLY H 25 GLY HA 8.4 1.0 3JHNHA 26 TRP H 26 TRP HA 10.3 1.0 3JHNHA 27 CYS H 27 CYS HA 10.3 1.0 3JHNHA 28 HIS H 28 HIS HA 9.1 1.0 3JHNHA 29 ASP H 29 ASP HA 11.3 1.0 3JHNHA 31 CYS H 31 CYS HA 9.0 1.0 3JHNHA 32 VAL H 32 VAL HA 7.6 1.0 3JHNHA 33 ARG H 33 ARG HA 8.1 1.0 3JHNHA 35 GLU H 35 GLU HA 5.2 1.0 3JHNHA 36 GLU H 36 GLU HA 7.6 1.0 3JHNHA 37 CYS H 37 CYS HA 8.7 1.0 3JHNHA 39 SER H 39 SER HA 8.7 1.0 3JHNHA 40 GLY H 40 GLY HA 10.6 1.0 3JHNHA 41 THR H 41 THR HA 9.2 1.0 3JHNHA 43 THR H 43 THR HA 9.0 1.0 3JHNHA 44 GLN H 44 GLN HA 11.3 1.0 3JHNHA 45 GLN H 45 GLN HA 10.1 1.0 3JHNHA 46 ILE H 46 ILE HA 9.9 1.0 3JHNHA 47 CYS H 47 CYS HA 9.0 1.0 3JHNHA 48 LEU H 48 LEU HA 7.2 1.0 stop_ save_