data_6028 #Corrected using PDB structure: 1RQ6A # #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 # 24 F HA 4.45 3.68 # 25 T HA 5.01 4.20 # 39 S HA 4.66 3.72 # 43 T HA 4.60 3.35 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 39 S N 115.75 129.51 # 43 T N 110.25 125.36 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.04 -0.93 -0.78 -0.79 -0.15 -0.16 # #bmr6028.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6028.str file): #HA CA CB CO N HN #N/A -0.86 -0.86 -0.79 -0.15 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.17 +/-0.25 +/-0.27 +/-0.42 +/-0.10 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.558 0.968 0.994 0.792 0.605 0.141 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.164 0.669 0.947 1.029 1.600 0.370 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Northeast Structural Genomics Consortium Target TT802 Ontario Center for Structural Proteomics Target Mth0803 assignment of ribosomal protein S17E ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wu Bin . . 2 Yee Adelina . . 3 Ramelot Theresa . . 4 Cort John R . 5 Kennedy Michael . . 6 Arrowsmith Cheryl H . stop_ _BMRB_accession_number 6028 _BMRB_flat_file_name bmr6028.str _Entry_type new _Submission_date 2003-12-02 _Accession_date 2003-12-02 _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' 368 '15N chemical shifts' 64 '13C chemical shifts' 264 'coupling constants' 50 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution structure of ribosomal protein S17E from Methanobacterium thermoautotrophicum ; _Citation_status published _Citation_type "BMRB only" _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wu Bin . . 2 Yee Adelina . . 3 Ramelot Theresa . . 4 Cort John R . 5 Kennedy Michael . . 6 Arrowsmith Cheryl H . stop_ _Journal_abbreviation ? _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? loop_ _Keyword "ribosomal protein S17E" stop_ save_ ################################## # Molecular system description # ################################## save_RPS17E _Saveframe_category molecular_system _Mol_system_name "ribosomal protein S17E" _Abbreviation_common RPS17E _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "mth0803" $S17E stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function "ribosomal protein S17E" stop_ save_ ######################## # Monomeric polymers # ######################## save_S17E _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "ribosomal protein S17E" _Name_variant . _Abbreviation_common S17E _Molecular_mass 7199 _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 62 _Mol_residue_sequence ; MGNIRTSFVKRIAKEMIETH PGKFTDDFDTNKKLVEEFST VSTKHLRNKIAGYITRIISQ QK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 ASN 4 ILE 5 ARG 6 THR 7 SER 8 PHE 9 VAL 10 LYS 11 ARG 12 ILE 13 ALA 14 LYS 15 GLU 16 MET 17 ILE 18 GLU 19 THR 20 HIS 21 PRO 22 GLY 23 LYS 24 PHE 25 THR 26 ASP 27 ASP 28 PHE 29 ASP 30 THR 31 ASN 32 LYS 33 LYS 34 LEU 35 VAL 36 GLU 37 GLU 38 PHE 39 SER 40 THR 41 VAL 42 SER 43 THR 44 LYS 45 HIS 46 LEU 47 ARG 48 ASN 49 LYS 50 ILE 51 ALA 52 GLY 53 TYR 54 ILE 55 THR 56 ARG 57 ILE 58 ILE 59 SER 60 GLN 61 GLN 62 LYS stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-05-28 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 GenBank AAB85303.1 "ribosomal protein S17[Methanothermobacter thermautotrophicus str. Delta H]" 100.00 62 100 100 2e-28 PIR C69207 "ribosomal protein S17 - Methanobacteriumthermoautotrophicum (strain Delta H)" 100.00 62 100 100 2e-28 REF NP_275942.1 "ribosomal protein S17[Methanothermobacter thermautotrophicus]" 100.00 62 100 100 2e-28 SWISS-PROT O26894 "R17E_METTH 30S ribosomal protein S17e" 100.00 62 100 100 2e-28 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S17E "methanobacterium thermoautotrophicus" 145262 Archaea . Methanothermobacter thermoautotrophicum 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 $S17E 'recombinant technology' "E. coli" Escherichia coli "BL21 (DE3)" plasmid PET15B 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 $S17E 1 mM "[U-13C; U-15N]" NaCL 450 mM . stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.95 loop_ _Task "spectral analysis" "assignemt" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 15N HSQC HNCO CBCACONH HNCACB HNCA HNCOCA CCTOCSY NH HCCTOCSY NH HNHA 13C HSQC HCCHCOSY HCCHTOCSY 15N NOESY 13C NOESY 13,13C 4D CCNOESY ; save_ ####################### # Sample conditions # ####################### save_cond._set1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 n/a temperature 298 1 K 'ionic strength' 0.45 . 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 . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_mth0803 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond._set1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "mth0803" 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 MET N N 122.35 0.5 1 2 1 MET H H 8.64 0.05 1 3 1 MET CA C 55.54 0.5 1 4 1 MET HA H 4.51 0.05 1 5 1 MET CB C 32.24 0.5 1 6 1 MET HB2 H 2.12 0.05 2 7 1 MET HB3 H 2.04 0.05 2 8 1 MET CG C 32.14 0.5 1 9 1 MET HG2 H 2.62 0.05 2 10 1 MET HG3 H 2.54 0.05 2 11 1 MET C C 176.01 0.5 1 12 2 GLY N N 110.05 0.5 1 13 2 GLY H H 8.47 0.05 1 14 2 GLY CA C 45.14 0.5 1 15 2 GLY HA2 H 3.99 0.05 1 16 2 GLY HA3 H 3.99 0.05 1 17 2 GLY C C 173.31 0.5 1 18 3 ASN N N 118.95 0.5 1 19 3 ASN H H 8.40 0.05 1 20 3 ASN CA C 53.04 0.5 1 21 3 ASN HA H 4.75 0.05 1 22 3 ASN CB C 38.74 0.5 1 23 3 ASN HB2 H 2.85 0.05 2 24 3 ASN HB3 H 2.80 0.05 2 25 3 ASN ND2 N 113.10 0.5 1 26 3 ASN HD21 H 7.62 0.05 2 27 3 ASN HD22 H 6.94 0.05 2 28 3 ASN C C 174.91 0.5 1 29 4 ILE N N 121.45 0.5 1 30 4 ILE H H 8.19 0.05 1 31 4 ILE CA C 61.34 0.5 1 32 4 ILE HA H 4.17 0.05 1 33 4 ILE CB C 38.34 0.5 1 34 4 ILE HB H 1.94 0.05 1 35 4 ILE HG2 H 0.93 0.05 1 36 4 ILE CG2 C 17.54 0.5 1 37 4 ILE CG1 C 27.34 0.5 1 38 4 ILE HG12 H 1.50 0.05 2 39 4 ILE HG13 H 1.23 0.05 2 40 4 ILE HD1 H 0.87 0.05 1 41 4 ILE CD1 C 13.04 0.5 1 42 4 ILE C C 176.01 0.5 1 43 5 ARG N N 124.85 0.5 1 44 5 ARG H H 8.49 0.05 1 45 5 ARG CA C 56.44 0.5 1 46 5 ARG HA H 4.45 0.05 1 47 5 ARG CB C 30.44 0.5 1 48 5 ARG HB2 H 2.00 0.05 2 49 5 ARG HB3 H 1.88 0.05 2 50 5 ARG CG C 27.14 0.5 1 51 5 ARG HG2 H 1.75 0.05 2 52 5 ARG HG3 H 1.69 0.05 2 53 5 ARG CD C 43.34 0.5 1 54 5 ARG HD2 H 3.23 0.05 1 55 5 ARG HD3 H 3.23 0.05 1 56 5 ARG C C 176.71 0.5 1 57 6 THR N N 116.85 0.5 1 58 6 THR H H 8.34 0.05 1 59 6 THR CA C 63.94 0.5 1 60 6 THR HA H 4.16 0.05 1 61 6 THR CB C 69.64 0.5 1 62 6 THR HB H 4.24 0.05 1 63 6 THR HG2 H 1.29 0.05 1 64 6 THR CG2 C 21.84 0.5 1 65 6 THR C C 174.71 0.5 1 66 7 SER N N 117.15 0.5 1 67 7 SER H H 8.40 0.05 1 68 7 SER CA C 59.84 0.5 1 69 7 SER HA H 4.29 0.05 1 70 7 SER CB C 62.94 0.5 1 71 7 SER HB2 H 4.04 0.05 1 72 7 SER HB3 H 4.04 0.05 1 73 7 SER C C 175.11 0.5 1 74 8 PHE N N 124.05 0.5 1 75 8 PHE H H 8.06 0.05 1 76 8 PHE CA C 60.34 0.5 1 77 8 PHE HA H 4.40 0.05 1 78 8 PHE CB C 39.14 0.5 1 79 8 PHE HB2 H 3.33 0.05 2 80 8 PHE HB3 H 3.22 0.05 2 81 8 PHE HD1 H 7.25 0.05 1 82 8 PHE HD2 H 7.25 0.05 1 83 8 PHE CD1 C 130.94 0.5 1 84 8 PHE C C 175.81 0.5 1 85 9 VAL N N 118.35 0.5 1 86 9 VAL H H 7.78 0.05 1 87 9 VAL CA C 66.44 0.5 1 88 9 VAL HA H 3.26 0.05 1 89 9 VAL CB C 31.54 0.5 1 90 9 VAL HB H 2.04 0.05 1 91 9 VAL HG1 H 1.05 0.05 2 92 9 VAL HG2 H 0.77 0.05 2 93 9 VAL CG1 C 23.44 0.5 1 94 9 VAL CG2 C 21.74 0.5 1 95 9 VAL C C 176.21 0.5 1 96 10 LYS N N 117.85 0.5 1 97 10 LYS H H 7.69 0.05 1 98 10 LYS CA C 59.64 0.5 1 99 10 LYS HA H 3.23 0.05 1 100 10 LYS CB C 32.24 0.5 1 101 10 LYS HB2 H 1.59 0.05 2 102 10 LYS HB3 H 1.49 0.05 2 103 10 LYS CG C 25.04 0.5 1 104 10 LYS HG2 H 1.16 0.05 2 105 10 LYS HG3 H 0.76 0.05 2 106 10 LYS CD C 29.64 0.5 1 107 10 LYS HD2 H 1.59 0.05 1 108 10 LYS HD3 H 1.59 0.05 1 109 10 LYS CE C 41.94 0.5 1 110 10 LYS HE2 H 2.88 0.05 1 111 10 LYS HE3 H 2.88 0.05 1 112 10 LYS C C 177.51 0.5 1 113 11 ARG N N 118.65 0.5 1 114 11 ARG H H 7.63 0.05 1 115 11 ARG CA C 59.34 0.5 1 116 11 ARG HA H 3.97 0.05 1 117 11 ARG CB C 29.94 0.5 1 118 11 ARG HB2 H 1.88 0.05 1 119 11 ARG HB3 H 1.88 0.05 1 120 11 ARG CG C 27.14 0.5 1 121 11 ARG HG2 H 1.70 0.05 2 122 11 ARG HG3 H 1.53 0.05 2 123 11 ARG CD C 43.44 0.5 1 124 11 ARG HD2 H 3.18 0.05 1 125 11 ARG HD3 H 3.18 0.05 1 126 11 ARG C C 178.41 0.5 1 127 12 ILE N N 119.65 0.5 1 128 12 ILE H H 8.01 0.05 1 129 12 ILE CA C 63.44 0.5 1 130 12 ILE HA H 3.75 0.05 1 131 12 ILE CB C 37.04 0.5 1 132 12 ILE HB H 1.66 0.05 1 133 12 ILE HG2 H 0.86 0.05 1 134 12 ILE CG2 C 18.14 0.5 1 135 12 ILE CG1 C 27.84 0.5 1 136 12 ILE HG12 H 1.18 0.05 2 137 12 ILE HG13 H 0.99 0.05 2 138 12 ILE HD1 H 0.59 0.05 1 139 12 ILE CD1 C 11.54 0.5 1 140 12 ILE C C 177.81 0.5 1 141 13 ALA N N 122.05 0.5 1 142 13 ALA H H 8.30 0.05 1 143 13 ALA CA C 55.44 0.5 1 144 13 ALA HA H 3.74 0.05 1 145 13 ALA HB H 1.52 0.05 1 146 13 ALA CB C 20.04 0.5 1 147 13 ALA C C 177.81 0.5 1 148 14 LYS N N 115.85 0.5 1 149 14 LYS H H 7.93 0.05 1 150 14 LYS CA C 59.74 0.5 1 151 14 LYS HA H 3.86 0.05 1 152 14 LYS CB C 32.04 0.5 1 153 14 LYS HB2 H 1.92 0.05 1 154 14 LYS HB3 H 1.92 0.05 1 155 14 LYS CG C 24.74 0.5 1 156 14 LYS HG2 H 1.54 0.05 2 157 14 LYS HG3 H 1.41 0.05 2 158 14 LYS CD C 28.84 0.5 1 159 14 LYS HD2 H 1.67 0.05 1 160 14 LYS HD3 H 1.67 0.05 1 161 14 LYS CE C 42.04 0.5 1 162 14 LYS HE2 H 2.95 0.05 1 163 14 LYS HE3 H 2.95 0.05 1 164 14 LYS C C 178.51 0.5 1 165 15 GLU N N 119.05 0.5 1 166 15 GLU H H 8.13 0.05 1 167 15 GLU CA C 59.04 0.5 1 168 15 GLU HA H 4.12 0.05 1 169 15 GLU CB C 29.24 0.5 1 170 15 GLU HB2 H 2.14 0.05 1 171 15 GLU HB3 H 2.14 0.05 1 172 15 GLU CG C 36.14 0.5 1 173 15 GLU HG2 H 2.46 0.05 2 174 15 GLU HG3 H 2.23 0.05 2 175 15 GLU C C 179.31 0.5 1 176 16 MET N N 121.05 0.5 1 177 16 MET H H 8.74 0.05 1 178 16 MET CA C 59.84 0.5 1 179 16 MET HA H 4.19 0.05 1 180 16 MET CB C 32.74 0.5 1 181 16 MET HB2 H 2.34 0.05 2 182 16 MET HB3 H 2.00 0.05 2 183 16 MET CG C 33.94 0.5 1 184 16 MET HG2 H 2.86 0.05 2 185 16 MET HG3 H 2.67 0.05 2 186 16 MET HE H 2.17 0.05 1 187 16 MET CE C 17.84 0.5 1 188 17 ILE N N 119.45 0.5 1 189 17 ILE H H 7.88 0.05 1 190 17 ILE CA C 65.44 0.5 1 191 17 ILE HA H 3.91 0.05 1 192 17 ILE CB C 38.94 0.5 1 193 17 ILE HB H 1.90 0.05 1 194 17 ILE HG2 H 1.01 0.05 1 195 17 ILE CG2 C 17.14 0.5 1 196 17 ILE CG1 C 29.24 0.5 1 197 17 ILE HG12 H 1.65 0.05 2 198 17 ILE HG13 H 0.77 0.05 2 199 17 ILE HD1 H 0.86 0.05 1 200 17 ILE CD1 C 14.74 0.5 1 201 17 ILE C C 178.21 0.5 1 202 18 GLU N N 117.85 0.5 1 203 18 GLU H H 8.14 0.05 1 204 18 GLU CA C 58.94 0.5 1 205 18 GLU HA H 4.00 0.05 1 206 18 GLU CB C 29.44 0.5 1 207 18 GLU HB2 H 2.19 0.05 2 208 18 GLU HB3 H 2.09 0.05 2 209 18 GLU CG C 36.14 0.5 1 210 18 GLU HG2 H 2.46 0.05 2 211 18 GLU HG3 H 2.34 0.05 2 212 18 GLU C C 178.21 0.5 1 213 19 THR N N 107.45 0.5 1 214 19 THR H H 7.97 0.05 1 215 19 THR CA C 62.54 0.5 1 216 19 THR HA H 4.13 0.05 1 217 19 THR CB C 69.84 0.5 1 218 19 THR HB H 4.05 0.05 1 219 19 THR HG2 H 1.12 0.05 1 220 19 THR CG2 C 21.64 0.5 1 221 19 THR C C 173.41 0.5 1 222 20 HIS N N 118.55 0.5 1 223 20 HIS H H 7.46 0.05 1 224 20 HIS CA C 53.04 0.5 1 225 20 HIS HA H 4.90 0.05 1 226 20 HIS CB C 27.74 0.5 1 227 20 HIS HB2 H 3.20 0.05 2 228 20 HIS HB3 H 2.61 0.05 2 229 20 HIS CD2 C 119.54 0.5 1 230 20 HIS HD2 H 6.97 0.05 1 231 21 PRO CD C 50.24 0.5 1 232 21 PRO CA C 63.74 0.5 1 233 21 PRO HA H 4.54 0.05 1 234 21 PRO CB C 31.54 0.5 1 235 21 PRO HB2 H 2.34 0.05 2 236 21 PRO HB3 H 2.01 0.05 2 237 21 PRO CG C 27.64 0.5 1 238 21 PRO HG2 H 2.02 0.05 1 239 21 PRO HG3 H 2.02 0.05 1 240 21 PRO HD2 H 3.45 0.05 2 241 21 PRO HD3 H 3.32 0.05 2 242 21 PRO C C 178.21 0.5 1 243 22 GLY N N 111.25 0.5 1 244 22 GLY H H 9.00 0.05 1 245 22 GLY CA C 45.94 0.5 1 246 22 GLY HA2 H 4.09 0.05 2 247 22 GLY HA3 H 3.97 0.05 2 248 22 GLY C C 173.91 0.5 1 249 23 LYS N N 118.15 0.5 1 250 23 LYS H H 7.75 0.05 1 251 23 LYS CA C 55.74 0.5 1 252 23 LYS HA H 4.31 0.05 1 253 23 LYS CB C 33.34 0.5 1 254 23 LYS HB2 H 1.62 0.05 2 255 23 LYS HB3 H 1.46 0.05 2 256 23 LYS CG C 24.14 0.5 1 257 23 LYS HG2 H 1.32 0.05 2 258 23 LYS HG3 H 1.25 0.05 2 259 23 LYS CD C 27.64 0.5 1 260 23 LYS HD2 H 1.64 0.05 2 261 23 LYS HD3 H 1.56 0.05 2 262 23 LYS CE C 41.94 0.5 1 263 23 LYS HE2 H 3.00 0.05 1 264 23 LYS HE3 H 3.00 0.05 1 265 23 LYS C C 175.51 0.5 1 266 24 PHE N N 115.25 0.5 1 267 24 PHE H H 8.64 0.05 1 268 24 PHE CA C 59.64 0.5 1 269 24 PHE HA H 4.49 0.05 1 270 24 PHE CB C 38.74 0.5 1 271 24 PHE HB2 H 2.97 0.05 1 272 24 PHE HB3 H 2.97 0.05 1 273 24 PHE HD1 H 7.62 0.05 1 274 24 PHE HD2 H 7.62 0.05 1 275 24 PHE CD1 C 131.84 0.5 1 276 24 PHE C C 175.51 0.5 1 277 25 THR N N 111.15 0.5 1 278 25 THR H H 9.15 0.05 1 279 25 THR CA C 60.34 0.5 1 280 25 THR HA H 5.05 0.05 1 281 25 THR CB C 72.74 0.5 1 282 25 THR HB H 4.54 0.05 1 283 25 THR HG2 H 1.26 0.05 1 284 25 THR CG2 C 21.34 0.5 1 285 25 THR C C 173.01 0.5 1 286 26 ASP N N 117.25 0.5 1 287 26 ASP H H 8.50 0.05 1 288 26 ASP CA C 52.64 0.5 1 289 26 ASP HA H 4.66 0.05 1 290 26 ASP CB C 39.54 0.5 1 291 26 ASP HB2 H 3.17 0.05 2 292 26 ASP HB3 H 2.33 0.05 2 293 26 ASP C C 173.71 0.5 1 294 27 ASP N N 119.85 0.5 1 295 27 ASP H H 8.31 0.05 1 296 27 ASP CA C 53.04 0.5 1 297 27 ASP HA H 4.98 0.05 1 298 27 ASP CB C 44.04 0.5 1 299 27 ASP HB2 H 2.79 0.05 2 300 27 ASP HB3 H 2.59 0.05 2 301 27 ASP C C 173.81 0.5 1 302 28 PHE N N 129.05 0.5 1 303 28 PHE H H 9.15 0.05 1 304 28 PHE CA C 61.34 0.5 1 305 28 PHE HA H 4.36 0.05 1 306 28 PHE CB C 39.24 0.5 1 307 28 PHE HB2 H 3.37 0.05 2 308 28 PHE HB3 H 3.02 0.05 2 309 28 PHE HD1 H 7.19 0.05 1 310 28 PHE HD2 H 7.19 0.05 1 311 28 PHE CD1 C 131.24 0.5 1 312 28 PHE HZ H 5.65 0.05 1 313 28 PHE C C 176.01 0.5 1 314 29 ASP N N 118.35 0.5 1 315 29 ASP H H 8.70 0.05 1 316 29 ASP CA C 58.04 0.5 1 317 29 ASP HA H 4.08 0.05 1 318 29 ASP CB C 40.14 0.5 1 319 29 ASP HB2 H 2.80 0.05 2 320 29 ASP HB3 H 2.61 0.05 2 321 29 ASP C C 178.91 0.5 1 322 30 THR N N 118.05 0.5 1 323 30 THR H H 8.09 0.05 1 324 30 THR CA C 66.84 0.5 1 325 30 THR HA H 3.83 0.05 1 326 30 THR CB C 68.34 0.5 1 327 30 THR HB H 4.33 0.05 1 328 30 THR HG2 H 1.25 0.05 1 329 30 THR CG2 C 21.04 0.5 1 330 30 THR C C 175.71 0.5 1 331 31 ASN N N 120.25 0.5 1 332 31 ASN H H 8.24 0.05 1 333 31 ASN CA C 55.84 0.5 1 334 31 ASN HA H 4.71 0.05 1 335 31 ASN CB C 37.14 0.5 1 336 31 ASN HB2 H 2.88 0.05 2 337 31 ASN HB3 H 2.50 0.05 2 338 31 ASN C C 177.01 0.5 1 339 32 LYS N N 121.75 0.5 1 340 32 LYS H H 8.88 0.05 1 341 32 LYS CA C 60.54 0.5 1 342 32 LYS HA H 3.54 0.05 1 343 32 LYS CB C 31.54 0.5 1 344 32 LYS HB2 H 1.51 0.05 2 345 32 LYS HB3 H 1.36 0.05 2 346 32 LYS CG C 24.84 0.5 1 347 32 LYS HG2 H 1.20 0.05 2 348 32 LYS HG3 H 1.07 0.05 2 349 32 LYS CD C 29.54 0.5 1 350 32 LYS HD2 H 1.50 0.05 1 351 32 LYS HD3 H 1.50 0.05 1 352 32 LYS CE C 41.64 0.5 1 353 32 LYS HE2 H 2.69 0.05 1 354 32 LYS HE3 H 2.69 0.05 1 355 32 LYS C C 177.21 0.5 1 356 33 LYS N N 118.95 0.5 1 357 33 LYS H H 7.08 0.05 1 358 33 LYS CA C 58.84 0.5 1 359 33 LYS HA H 4.05 0.05 1 360 33 LYS CB C 31.74 0.5 1 361 33 LYS HB2 H 1.92 0.05 1 362 33 LYS HB3 H 1.92 0.05 1 363 33 LYS CG C 24.84 0.5 1 364 33 LYS HG2 H 1.54 0.05 2 365 33 LYS HG3 H 1.40 0.05 2 366 33 LYS HD2 H 1.65 0.05 2 367 33 LYS HD3 H 1.57 0.05 2 368 33 LYS C C 178.81 0.5 1 369 34 LEU N N 120.35 0.5 1 370 34 LEU H H 7.60 0.05 1 371 34 LEU CA C 57.24 0.5 1 372 34 LEU HA H 3.67 0.05 1 373 34 LEU CB C 42.44 0.5 1 374 34 LEU HB2 H 1.92 0.05 2 375 34 LEU HB3 H 0.86 0.05 2 376 34 LEU CG C 26.64 0.5 1 377 34 LEU HG H 1.61 0.05 1 378 34 LEU HD1 H 0.55 0.05 2 379 34 LEU HD2 H 0.52 0.05 2 380 34 LEU CD1 C 26.74 0.5 1 381 34 LEU CD2 C 22.34 0.5 1 382 34 LEU C C 177.81 0.5 1 383 35 VAL N N 118.65 0.5 1 384 35 VAL H H 8.75 0.05 1 385 35 VAL CA C 67.34 0.5 1 386 35 VAL HA H 3.67 0.05 1 387 35 VAL CB C 31.24 0.5 1 388 35 VAL HB H 2.19 0.05 1 389 35 VAL HG1 H 1.13 0.05 2 390 35 VAL HG2 H 1.00 0.05 2 391 35 VAL CG1 C 24.74 0.5 1 392 35 VAL CG2 C 22.24 0.5 1 393 35 VAL C C 178.01 0.5 1 394 36 GLU N N 119.15 0.5 1 395 36 GLU H H 7.75 0.05 1 396 36 GLU CA C 59.24 0.5 1 397 36 GLU HA H 3.91 0.05 1 398 36 GLU CB C 29.14 0.5 1 399 36 GLU HB2 H 2.12 0.05 1 400 36 GLU HB3 H 2.12 0.05 1 401 36 GLU CG C 36.04 0.5 1 402 36 GLU HG2 H 2.33 0.05 2 403 36 GLU HG3 H 2.23 0.05 2 404 36 GLU C C 177.41 0.5 1 405 37 GLU N N 118.15 0.5 1 406 37 GLU H H 7.45 0.05 1 407 37 GLU CA C 58.44 0.5 1 408 37 GLU HA H 3.97 0.05 1 409 37 GLU CB C 29.04 0.5 1 410 37 GLU HB2 H 1.73 0.05 2 411 37 GLU HB3 H 1.57 0.05 2 412 37 GLU CG C 35.14 0.5 1 413 37 GLU HG2 H 2.17 0.05 2 414 37 GLU HG3 H 1.90 0.05 2 415 37 GLU C C 178.01 0.5 1 416 38 PHE N N 115.05 0.5 1 417 38 PHE H H 7.95 0.05 1 418 38 PHE CA C 55.44 0.5 1 419 38 PHE HA H 5.01 0.05 1 420 38 PHE CB C 39.24 0.5 1 421 38 PHE HB2 H 3.30 0.05 2 422 38 PHE HB3 H 2.87 0.05 2 423 38 PHE HD1 H 6.91 0.05 1 424 38 PHE HD2 H 6.91 0.05 1 425 38 PHE CD1 C 129.64 0.5 1 426 38 PHE C C 176.11 0.5 1 427 39 SER N N 115.75 0.5 1 428 39 SER H H 8.04 0.05 1 429 39 SER CA C 58.74 0.5 1 430 39 SER HA H 4.70 0.05 1 431 39 SER CB C 65.04 0.5 1 432 39 SER HB2 H 4.00 0.05 1 433 39 SER HB3 H 4.00 0.05 1 434 39 SER C C 173.71 0.5 1 435 40 THR N N 113.15 0.5 1 436 40 THR H H 8.27 0.05 1 437 40 THR CA C 60.64 0.5 1 438 40 THR HA H 4.63 0.05 1 439 40 THR CB C 70.04 0.5 1 440 40 THR HB H 4.63 0.05 1 441 40 THR HG2 H 1.33 0.05 1 442 40 THR CG2 C 21.64 0.5 1 443 40 THR C C 175.21 0.5 1 444 41 VAL N N 120.85 0.5 1 445 41 VAL H H 8.34 0.05 1 446 41 VAL CA C 64.14 0.5 1 447 41 VAL HA H 4.06 0.05 1 448 41 VAL CB C 31.94 0.5 1 449 41 VAL HB H 2.18 0.05 1 450 41 VAL CG1 C 21.24 0.5 1 451 41 VAL HG1 H 1.07 0.05 1 452 41 VAL HG2 H 1.07 0.05 1 453 41 VAL C C 177.01 0.5 1 454 42 SER N N 117.35 0.5 1 455 42 SER H H 8.41 0.05 1 456 42 SER CA C 59.84 0.5 1 457 42 SER HA H 4.49 0.05 1 458 42 SER CB C 63.84 0.5 1 459 42 SER HB2 H 4.01 0.05 1 460 42 SER HB3 H 4.01 0.05 1 461 42 SER C C 174.71 0.5 1 462 43 THR N N 110.25 0.5 1 463 43 THR H H 7.57 0.05 1 464 43 THR CA C 60.44 0.5 1 465 43 THR HA H 4.64 0.05 1 466 43 THR CB C 70.24 0.5 1 467 43 THR HB H 4.47 0.05 1 468 43 THR HG2 H 1.28 0.05 1 469 43 THR CG2 C 21.94 0.5 1 470 43 THR C C 175.11 0.5 1 471 44 LYS N N 125.05 0.5 1 472 44 LYS H H 8.44 0.05 1 473 44 LYS CA C 59.94 0.5 1 474 44 LYS CB C 32.14 0.5 1 475 45 HIS CA C 58.24 0.5 1 476 45 HIS HA H 4.58 0.05 1 477 45 HIS CB C 28.84 0.5 1 478 45 HIS HB2 H 3.35 0.05 2 479 45 HIS HB3 H 3.23 0.05 2 480 45 HIS CD2 C 119.14 0.5 1 481 45 HIS HD2 H 7.24 0.05 1 482 45 HIS C C 176.21 0.5 1 483 46 LEU N N 119.55 0.5 1 484 46 LEU H H 7.56 0.05 1 485 46 LEU CA C 55.64 0.5 1 486 46 LEU HA H 4.39 0.05 1 487 46 LEU CB C 42.04 0.5 1 488 46 LEU HB2 H 1.70 0.05 1 489 46 LEU HB3 H 1.70 0.05 1 490 46 LEU CG C 26.44 0.5 1 491 46 LEU HG H 1.23 0.05 1 492 46 LEU HD1 H 1.00 0.05 2 493 46 LEU HD2 H 0.94 0.05 2 494 46 LEU CD1 C 24.94 0.5 1 495 46 LEU CD2 C 23.74 0.5 1 496 46 LEU C C 177.31 0.5 1 497 47 ARG N N 119.65 0.5 1 498 47 ARG H H 7.83 0.05 1 499 47 ARG CA C 60.64 0.5 1 500 47 ARG HA H 3.84 0.05 1 501 47 ARG CB C 30.14 0.5 1 502 47 ARG HB2 H 2.11 0.05 2 503 47 ARG HB3 H 1.88 0.05 2 504 47 ARG CG C 27.24 0.5 1 505 47 ARG HG2 H 1.86 0.05 2 506 47 ARG HG3 H 1.32 0.05 2 507 47 ARG CD C 43.84 0.5 1 508 47 ARG HD2 H 3.32 0.05 2 509 47 ARG HD3 H 3.16 0.05 2 510 47 ARG C C 177.31 0.5 1 511 48 ASN N N 117.75 0.5 1 512 48 ASN H H 8.70 0.05 1 513 48 ASN CA C 56.24 0.5 1 514 48 ASN HA H 4.45 0.05 1 515 48 ASN CB C 37.24 0.5 1 516 48 ASN HB2 H 3.10 0.05 2 517 48 ASN HB3 H 3.03 0.05 2 518 48 ASN ND2 N 111.30 0.5 1 519 48 ASN HD21 H 7.70 0.05 2 520 48 ASN HD22 H 7.06 0.05 2 521 48 ASN C C 178.31 0.5 1 522 49 LYS N N 122.35 0.5 1 523 49 LYS H H 8.01 0.05 1 524 49 LYS CA C 59.14 0.5 1 525 49 LYS HA H 4.24 0.05 1 526 49 LYS CB C 32.54 0.5 1 527 49 LYS HB2 H 2.04 0.05 2 528 49 LYS HB3 H 1.97 0.05 2 529 49 LYS CG C 25.24 0.5 1 530 49 LYS HG2 H 1.67 0.05 2 531 49 LYS HG3 H 1.56 0.05 2 532 49 LYS CD C 28.94 0.5 1 533 49 LYS HD2 H 1.76 0.05 1 534 49 LYS HD3 H 1.76 0.05 1 535 49 LYS CE C 42.04 0.5 1 536 49 LYS HE2 H 3.06 0.05 1 537 49 LYS HE3 H 3.06 0.05 1 538 49 LYS C C 179.41 0.5 1 539 50 ILE N N 120.85 0.5 1 540 50 ILE H H 8.75 0.05 1 541 50 ILE CA C 65.84 0.5 1 542 50 ILE HA H 3.62 0.05 1 543 50 ILE CB C 38.24 0.5 1 544 50 ILE HB H 1.89 0.05 1 545 50 ILE HG2 H 0.86 0.05 1 546 50 ILE CG2 C 18.14 0.5 1 547 50 ILE CG1 C 29.64 0.5 1 548 50 ILE HG12 H 1.93 0.05 2 549 50 ILE HG13 H 0.97 0.05 2 550 50 ILE HD1 H 0.84 0.05 1 551 50 ILE CD1 C 14.74 0.5 1 552 50 ILE C C 177.21 0.5 1 553 51 ALA N N 119.45 0.5 1 554 51 ALA H H 8.85 0.05 1 555 51 ALA CA C 55.44 0.5 1 556 51 ALA HA H 3.82 0.05 1 557 51 ALA HB H 1.29 0.05 1 558 51 ALA CB C 17.14 0.5 1 559 51 ALA C C 180.71 0.5 1 560 52 GLY N N 110.55 0.5 1 561 52 GLY H H 8.89 0.05 1 562 52 GLY CA C 47.44 0.5 1 563 52 GLY HA2 H 4.26 0.05 2 564 52 GLY HA3 H 3.94 0.05 2 565 52 GLY C C 174.51 0.5 1 566 53 TYR N N 124.45 0.5 1 567 53 TYR H H 8.04 0.05 1 568 53 TYR CA C 62.14 0.5 1 569 53 TYR HA H 4.19 0.05 1 570 53 TYR CB C 38.14 0.5 1 571 53 TYR HB2 H 3.02 0.05 2 572 53 TYR HB3 H 2.89 0.05 2 573 53 TYR HD1 H 7.05 0.05 1 574 53 TYR HD2 H 7.05 0.05 1 575 53 TYR HE1 H 6.80 0.05 1 576 53 TYR HE2 H 6.80 0.05 1 577 53 TYR CD1 C 132.04 0.5 1 578 53 TYR CE1 C 117.24 0.5 1 579 53 TYR C C 177.61 0.5 1 580 54 ILE N N 118.05 0.5 1 581 54 ILE H H 8.61 0.05 1 582 54 ILE CA C 66.34 0.5 1 583 54 ILE HA H 3.39 0.05 1 584 54 ILE CB C 38.74 0.5 1 585 54 ILE HB H 1.54 0.05 1 586 54 ILE HG2 H 0.48 0.05 1 587 54 ILE CG2 C 16.44 0.5 1 588 54 ILE CG1 C 29.64 0.5 1 589 54 ILE HG12 H 1.84 0.05 2 590 54 ILE HG13 H 0.61 0.05 2 591 54 ILE HD1 H 0.05 0.05 1 592 54 ILE CD1 C 14.94 0.5 1 593 54 ILE C C 176.11 0.5 1 594 55 THR N N 113.45 0.5 1 595 55 THR H H 7.89 0.05 1 596 55 THR CA C 67.34 0.5 1 597 55 THR HA H 3.68 0.05 1 598 55 THR CB C 68.84 0.5 1 599 55 THR HB H 4.50 0.05 1 600 55 THR HG2 H 1.17 0.05 1 601 55 THR CG2 C 21.24 0.5 1 602 55 THR C C 175.41 0.5 1 603 56 ARG N N 121.65 0.5 1 604 56 ARG H H 7.68 0.05 1 605 56 ARG CA C 59.34 0.5 1 606 56 ARG HA H 4.03 0.05 1 607 56 ARG CB C 29.74 0.5 1 608 56 ARG HB2 H 1.88 0.05 1 609 56 ARG HB3 H 1.88 0.05 1 610 56 ARG CG C 27.04 0.5 1 611 56 ARG HG2 H 1.72 0.05 2 612 56 ARG HG3 H 1.54 0.05 2 613 56 ARG CD C 43.34 0.5 1 614 56 ARG HD2 H 3.10 0.05 1 615 56 ARG HD3 H 3.10 0.05 1 616 56 ARG C C 177.81 0.5 1 617 57 ILE N N 119.75 0.5 1 618 57 ILE H H 8.06 0.05 1 619 57 ILE CA C 64.64 0.5 1 620 57 ILE HA H 3.69 0.05 1 621 57 ILE CB C 37.64 0.5 1 622 57 ILE HB H 1.81 0.05 1 623 57 ILE HG2 H 0.81 0.05 1 624 57 ILE CG2 C 17.24 0.5 1 625 57 ILE CG1 C 28.24 0.5 1 626 57 ILE HG12 H 1.53 0.05 2 627 57 ILE HG13 H 1.05 0.05 2 628 57 ILE HD1 H 0.71 0.05 1 629 57 ILE CD1 C 12.94 0.5 1 630 57 ILE C C 178.71 0.5 1 631 58 ILE N N 119.95 0.5 1 632 58 ILE H H 8.51 0.05 1 633 58 ILE CA C 62.34 0.5 1 634 58 ILE HA H 3.76 0.05 1 635 58 ILE CB C 35.34 0.5 1 636 58 ILE HB H 1.99 0.05 1 637 58 ILE HG2 H 0.71 0.05 1 638 58 ILE CG2 C 17.54 0.5 1 639 58 ILE CG1 C 27.34 0.5 1 640 58 ILE HG12 H 1.62 0.05 2 641 58 ILE HG13 H 1.32 0.05 2 642 58 ILE HD1 H 0.72 0.05 1 643 58 ILE CD1 C 9.44 0.5 1 644 58 ILE C C 179.01 0.5 1 645 59 SER N N 114.65 0.5 1 646 59 SER H H 8.34 0.05 1 647 59 SER CA C 61.64 0.5 1 648 59 SER HA H 4.26 0.05 1 649 59 SER CB C 63.14 0.5 1 650 59 SER HB2 H 4.14 0.05 2 651 59 SER HB3 H 4.05 0.05 2 652 59 SER C C 175.81 0.5 1 653 60 GLN N N 119.05 0.5 1 654 60 GLN H H 7.86 0.05 1 655 60 GLN CA C 57.24 0.5 1 656 60 GLN HA H 4.26 0.05 1 657 60 GLN CB C 28.54 0.5 1 658 60 GLN HB2 H 2.20 0.05 1 659 60 GLN HB3 H 2.20 0.05 1 660 60 GLN CG C 33.94 0.5 1 661 60 GLN HG2 H 2.57 0.05 2 662 60 GLN HG3 H 2.46 0.05 2 663 60 GLN NE2 N 111.50 0.5 1 664 60 GLN HE21 H 7.49 0.05 2 665 60 GLN HE22 H 6.82 0.05 2 666 60 GLN C C 176.81 0.5 1 667 61 GLN N N 118.65 0.5 1 668 61 GLN H H 7.88 0.05 1 669 61 GLN CA C 56.74 0.5 1 670 61 GLN HA H 4.26 0.05 1 671 61 GLN CB C 28.54 0.5 1 672 61 GLN HB2 H 2.20 0.05 1 673 61 GLN HB3 H 2.20 0.05 1 674 61 GLN CG C 33.94 0.5 1 675 61 GLN HG2 H 2.60 0.05 2 676 61 GLN HG3 H 2.46 0.05 2 677 61 GLN NE2 N 110.80 0.5 1 678 61 GLN HE21 H 7.48 0.05 2 679 61 GLN HE22 H 6.75 0.05 2 680 61 GLN C C 176.31 0.5 1 681 62 LYS N N 120.15 0.5 1 682 62 LYS H H 8.05 0.05 1 683 62 LYS CA C 56.84 0.5 1 684 62 LYS HA H 4.34 0.05 1 685 62 LYS CB C 32.74 0.5 1 686 62 LYS HB2 H 1.96 0.05 2 687 62 LYS HB3 H 1.90 0.05 2 688 62 LYS CG C 24.74 0.5 1 689 62 LYS HG2 H 1.60 0.05 2 690 62 LYS HG3 H 1.52 0.05 2 691 62 LYS CD C 28.84 0.5 1 692 62 LYS HD2 H 1.72 0.05 1 693 62 LYS HD3 H 1.72 0.05 1 694 62 LYS CE C 42.04 0.5 1 695 62 LYS HE2 H 3.05 0.05 1 696 62 LYS HE3 H 3.05 0.05 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Saveframe_category coupling_constants loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond._set1 _Spectrometer_frequency_1H 600 _Mol_system_component_name "mth0803" 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 LYS H 3 LYS HA 2.7 0.5 3JHNHA 1 MET H 1 MET HA 6.9 1.5 3JHNHA 3 ASN H 3 ASN HA 5.0 1.5 3JHNHA 4 ILE H 4 ILE HA 6.3 1.5 3JHNHA 5 ARG H 5 ARG HA 6.2 1.5 3JHNHA 6 THR H 6 THR HA 4.3 1.5 3JHNHA 7 SER H 7 SER HA 4.0 1.5 3JHNHA 8 PHE H 8 PHE HA 4.1 1.5 3JHNHA 9 VAL H 9 VAL HA 3.4 1.5 3JHNHA 10 LYS H 10 LYS HA 3.7 1.5 3JHNHA 11 ARG H 11 ARG HA 4.1 1.5 3JHNHA 12 ILE H 12 ILE HA 3.6 1.5 3JHNHA 13 ALA H 13 ALA HA 2.8 1.5 3JHNHA 15 GLU H 15 GLU HA 3.8 1.5 3JHNHA 16 MET H 16 MET HA 3.3 1.5 3JHNHA 17 ILE H 17 ILE HA 3.9 1.5 3JHNHA 18 GLU H 18 GLU HA 3.0 1.5 3JHNHA 19 THR H 19 THR HA 6.3 1.5 3JHNHA 20 HIS H 20 HIS HA 10.1 1.5 3JHNHA 23 LYS H 23 LYS HA 6.9 1.5 3JHNHA 24 PHE H 24 PHE HA 6.2 1.5 3JHNHA 25 THR H 25 THR HA 9.3 1.5 3JHNHA 26 ASP H 26 ASP HA 7.5 1.5 3JHNHA 27 ASP H 27 ASP HA 8.1 1.5 3JHNHA 29 ASP H 29 ASP HA 3.1 1.5 3JHNHA 30 THR H 30 THR HA 3.0 1.5 3JHNHA 31 ASN H 31 ASN HA 2.9 1.5 3JHNHA 32 LYS H 32 LYS HA 3.2 1.5 3JHNHA 33 LYS H 33 LYS HA 4.9 1.5 3JHNHA 34 LEU H 34 LEU HA 4.9 1.5 3JHNHA 36 GLU H 36 GLU HA 4.4 1.5 3JHNHA 37 GLU H 37 GLU HA 4.9 1.5 3JHNHA 38 PHE H 38 PHE HA 6.6 1.5 3JHNHA 39 SER H 39 SER HA 6.2 1.5 3JHNHA 40 THR H 40 THR HA 8.8 1.5 3JHNHA 43 THR H 43 THR HA 7.3 1.5 3JHNHA 46 LEU H 46 LEU HA 6.6 1.5 3JHNHA 48 ASN H 48 ASN HA 4.9 1.5 3JHNHA 49 LYS H 49 LYS HA 4.2 1.5 3JHNHA 50 ILE H 50 ILE HA 3.0 1.5 3JHNHA 51 ALA H 51 ALA HA 3.1 1.5 3JHNHA 53 TYR H 53 TYR HA 4.0 1.5 3JHNHA 54 ILE H 54 ILE HA 2.5 1.5 3JHNHA 56 ARG H 56 ARG HA 3.8 1.5 3JHNHA 57 ILE H 57 ILE HA 3.8 1.5 3JHNHA 58 ILE H 58 ILE HA 3.7 1.5 3JHNHA 59 SER H 59 SER HA 2.9 1.5 3JHNHA 60 GLN H 60 GLN HA 5.4 1.5 3JHNHA 61 GLN H 61 GLN HA 5.8 1.5 3JHNHA 62 LYS H 62 LYS HA 5.8 1.5 stop_ save_