data_4382 #Corrected using PDB structure: 1DX8A # #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 # 10 C HA 2.80 3.79 # 30 P HA 3.81 4.96 # 69 Y HA 4.65 3.48 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 23 D CB 43.73 37.75 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 46 C N 117.72 106.89 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 64 A H 8.03 5.89 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.03 -0.41 0.05 -0.51 -1.29 -0.24 # #bmr4382.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4382.str file): #HA CA CB CO N HN #N/A -0.18 -0.18 -0.51 -1.29 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.18 +/-0.24 +/-0.20 +/-0.60 +/-0.10 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.643 0.970 0.987 0.680 0.777 0.443 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.167 0.770 0.952 0.795 2.332 0.381 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Assigned Chemical Shifts for a Eukaryotic Rubredoxin from Guillardia theta ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schweimer Kristian . . 2 Hoffmann Silke . . 3 Wastl J. . . 4 Maier U.-G. . . 5 Roesch Paul . . 6 Sticht Heinrich . . stop_ _BMRB_accession_number 4382 _BMRB_flat_file_name bmr4382.str _Entry_type new _Submission_date 1999-08-25 _Accession_date 1999-08-25 _Entry_origination author _NMR_STAR_version 2.1 _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' 391 '13C chemical shifts' 246 '15N chemical shifts' 68 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution Structure of a Zinc Substituted Eukaryotic Rubredoxin from the Cryptomonad Algal Guillardia theta ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 20427309 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schweimer Kristian . . 2 Hoffmann Silke . . 3 Wastl J. . . 4 Maier U.-G. . . 5 Roesch Paul . . 6 Sticht Heinrich . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein Science' _Journal_volume 9 _Journal_issue 8 _Page_first 1474 _Page_last 1486 _Year 2000 _Details ; First NMR assignments of a eukaryotic rubredoxin ; loop_ _Keyword rubredoxin stop_ save_ ################################## # Molecular system description # ################################## save_system_Rbx _Saveframe_category molecular_system _Mol_system_name Rubredoxin _Abbreviation_common "Rbx" loop_ _Mol_system_component_name _Mol_label rubredoxin $Rbx zinc $Zinc stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Biological_function "electron transfer protein" stop_ _Details "The Rubredoxin studied was Zinc-substituted" loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1DX8 "A Chain A, Rubredoxin From Guillardia Theta" . stop_ save_ ######################## # Monomeric polymers # ######################## save_Rbx _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Guillardia Theta Rubredoxin" _Abbreviation_common rbx _Mol_thiol_state 'all other bound' ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; MEIDEGKYECEACGYIYEPE KGDKFAGIPPGTPFVDLSDS FMCPACRSPKNQFKSIKKVI AGFAENQKYG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 ILE 4 ASP 5 GLU 6 GLY 7 LYS 8 TYR 9 GLU 10 CYS 11 GLU 12 ALA 13 CYS 14 GLY 15 TYR 16 ILE 17 TYR 18 GLU 19 PRO 20 GLU 21 LYS 22 GLY 23 ASP 24 LYS 25 PHE 26 ALA 27 GLY 28 ILE 29 PRO 30 PRO 31 GLY 32 THR 33 PRO 34 PHE 35 VAL 36 ASP 37 LEU 38 SER 39 ASP 40 SER 41 PHE 42 MET 43 CYS 44 PRO 45 ALA 46 CYS 47 ARG 48 SER 49 PRO 50 LYS 51 ASN 52 GLN 53 PHE 54 LYS 55 SER 56 ILE 57 LYS 58 LYS 59 VAL 60 ILE 61 ALA 62 GLY 63 PHE 64 ALA 65 GLU 66 ASN 67 GLN 68 LYS 69 TYR 70 GLY stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-05-06 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 1H7V "A Chain A, Rubredoxin From Guillardia Theta" 116.67 60 100 100 5e-30 PDB 1DX8 "A Chain A, Rubredoxin From Guillardia Theta" 100.00 70 100 100 3e-36 EMBL CAB40406.1 "rubredoxin [Guillardia theta]" 44.03 159 100 100 7e-37 PIR G90103 "rubredoxin [imported] - Guillardia thetanucleomorph" 44.03 159 100 100 7e-37 REF NP_113406.1 "rubredoxin [Guillardia theta]" 44.03 159 100 100 7e-37 stop_ save_ ############# # Ligands # ############# save_Zinc _Saveframe_category ligand _Mol_type non-polymer _Name_common zinc _Abbreviation_common Zn(II) _Mol_charge +2 _Mol_paramagnetic no _Mol_aromatic no save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organelle _Details $Rbx 'Guillardia theta' 55529 Eukaryota . Guillardia theta nucleomorph ; the Rbx-gene is encoded on the G.theta nucleomorph (chromosome II) ; 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 $Rbx 'recombinant technology' "E. coli" Escherichia coli BL21(DE3) plasmid pET28a 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 $Rbx 2.6 mM "[U-95% 13C; U-95% 15N]" stop_ save_ ############################ # Computer software used # ############################ save_NMRview _Saveframe_category software _Name NMRview _Version 4.0.1 loop_ _Task ; peak picking and visualization of the NMR data ; stop_ _Citation_label $ref-1 save_ save_Home_written_Software _Saveframe_category software _Name "Home written Software" loop_ _Task ; In-house developed software for data processing and automatic backbone assignment ; stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Details ; 1H-1H NOESY 1H-1H TOCSY 1H-15N HSQC 1H-13C CT-HSQC 15N-edited NOESY(3D) 13C-edited NOESY(3D) HNCO HNCA HNCACB CBCA(CO)NH HBHA(CO)NH HNHA HCCH-COSY ; save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.4 0.2 n/a temperature 298 1.5 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 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_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 rubredoxin 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 HA H 4.12 0.015 1 2 1 MET HB2 H 2.11 0.015 1 3 1 MET HB3 H 2.11 0.015 1 4 1 MET HG2 H 2.51 0.015 1 5 1 MET HG3 H 2.51 0.015 1 6 1 MET C C 171.25 0.1 1 7 1 MET CA C 54.93 0.1 1 8 1 MET CB C 32.95 0.1 1 9 1 MET CG C 30.68 0.1 1 10 2 GLU H H 8.80 0.015 1 11 2 GLU HA H 4.85 0.015 1 12 2 GLU HB2 H 1.88 0.015 1 13 2 GLU HB3 H 1.88 0.015 1 14 2 GLU HG2 H 2.18 0.015 1 15 2 GLU HG3 H 2.18 0.015 1 16 2 GLU C C 175.17 0.1 1 17 2 GLU CA C 55.33 0.1 1 18 2 GLU CB C 31.42 0.1 1 19 2 GLU CG C 36.37 0.1 1 20 2 GLU N N 122.97 0.1 1 21 3 ILE H H 8.83 0.015 1 22 3 ILE HA H 4.28 0.015 1 23 3 ILE HB H 1.79 0.015 1 24 3 ILE HG12 H 1.11 0.015 2 25 3 ILE HG13 H 1.40 0.015 2 26 3 ILE HG2 H 0.85 0.015 1 27 3 ILE HD1 H 0.80 0.015 1 28 3 ILE C C 174.28 0.1 1 29 3 ILE CA C 60.30 0.1 1 30 3 ILE CB C 39.97 0.1 1 31 3 ILE CG1 C 27.09 0.1 1 32 3 ILE CG2 C 17.42 0.1 1 33 3 ILE CD1 C 12.93 0.1 1 34 3 ILE N N 120.93 0.1 1 35 4 ASP H H 8.64 0.015 1 36 4 ASP HA H 4.73 0.015 1 37 4 ASP HB2 H 2.49 0.015 2 38 4 ASP HB3 H 2.87 0.015 2 39 4 ASP C C 175.79 0.1 1 40 4 ASP CA C 53.72 0.1 1 41 4 ASP CB C 41.27 0.1 1 42 4 ASP N N 123.42 0.1 1 43 5 GLU H H 8.97 0.015 1 44 5 GLU HA H 4.43 0.015 1 45 5 GLU HB2 H 1.90 0.015 2 46 5 GLU HB3 H 2.26 0.015 2 47 5 GLU HG2 H 2.14 0.015 1 48 5 GLU HG3 H 2.14 0.015 1 49 5 GLU C C 176.60 0.1 1 50 5 GLU CA C 55.87 0.1 1 51 5 GLU CB C 30.54 0.1 1 52 5 GLU CG C 36.22 0.1 1 53 5 GLU N N 123.47 0.1 1 54 6 GLY H H 8.93 0.015 1 55 6 GLY HA2 H 4.02 0.015 2 56 6 GLY HA3 H 4.13 0.015 2 57 6 GLY C C 173.57 0.1 1 58 6 GLY CA C 45.78 0.1 1 59 6 GLY N N 108.95 0.1 1 60 7 LYS H H 8.06 0.015 1 61 7 LYS HA H 4.97 0.015 1 62 7 LYS HB2 H 1.64 0.015 2 63 7 LYS HB3 H 1.74 0.015 2 64 7 LYS C C 176.15 0.1 1 65 7 LYS CA C 56.61 0.1 1 66 7 LYS CB C 34.05 0.1 1 67 7 LYS N N 116.82 0.1 1 68 8 TYR H H 8.21 0.015 1 69 8 TYR HA H 5.05 0.015 1 70 8 TYR HB2 H 2.28 0.015 1 71 8 TYR HB3 H 2.28 0.015 1 72 8 TYR HD1 H 6.45 0.015 1 73 8 TYR HD2 H 6.45 0.015 1 74 8 TYR HE1 H 6.52 0.015 1 75 8 TYR HE2 H 6.52 0.015 1 76 8 TYR C C 172.74 0.1 1 77 8 TYR CA C 56.54 0.1 1 78 8 TYR CB C 43.85 0.1 1 79 8 TYR N N 119.64 0.1 1 80 9 GLU H H 9.59 0.015 1 81 9 GLU HA H 5.32 0.015 1 82 9 GLU HB2 H 1.77 0.015 1 83 9 GLU HB3 H 1.77 0.015 1 84 9 GLU C C 174.19 0.1 1 85 9 GLU CA C 53.34 0.1 1 86 9 GLU CB C 34.13 0.1 1 87 9 GLU N N 121.60 0.1 1 88 10 CYS H H 9.51 0.015 1 89 10 CYS HA H 2.77 0.015 1 90 10 CYS HB2 H 2.50 0.015 2 91 10 CYS HB3 H 3.10 0.015 2 92 10 CYS C C 177.04 0.1 1 93 10 CYS CA C 59.55 0.1 1 94 10 CYS CB C 31.07 0.1 1 95 10 CYS N N 130.38 0.1 1 96 11 GLU H H 8.00 0.015 1 97 11 GLU HA H 3.95 0.015 1 98 11 GLU HB2 H 2.09 0.015 2 99 11 GLU HB3 H 2.21 0.015 2 100 11 GLU HG2 H 2.39 0.015 2 101 11 GLU HG3 H 2.21 0.015 2 102 11 GLU C C 176.16 0.1 1 103 11 GLU CA C 59.54 0.1 1 104 11 GLU CB C 29.61 0.1 1 105 11 GLU CG C 36.88 0.1 1 106 11 GLU N N 131.51 0.1 1 107 12 ALA H H 8.82 0.015 1 108 12 ALA HA H 4.15 0.015 1 109 12 ALA HB H 1.39 0.015 1 110 12 ALA C C 179.64 0.1 1 111 12 ALA CA C 55.11 0.1 1 112 12 ALA CB C 19.70 0.1 1 113 12 ALA N N 122.67 0.1 1 114 13 CYS H H 8.85 0.015 1 115 13 CYS HA H 5.12 0.015 1 116 13 CYS HB2 H 2.50 0.015 2 117 13 CYS HB3 H 3.26 0.015 2 118 13 CYS C C 176.51 0.1 1 119 13 CYS CA C 58.59 0.1 1 120 13 CYS CB C 33.98 0.1 1 121 13 CYS N N 116.59 0.1 1 122 14 GLY H H 8.29 0.015 1 123 14 GLY HA2 H 3.80 0.015 2 124 14 GLY HA3 H 4.32 0.015 2 125 14 GLY C C 173.59 0.1 1 126 14 GLY CA C 45.70 0.1 1 127 14 GLY N N 112.40 0.1 1 128 15 TYR H H 9.25 0.015 1 129 15 TYR HA H 4.16 0.015 1 130 15 TYR HB2 H 3.03 0.015 1 131 15 TYR HB3 H 3.03 0.015 1 132 15 TYR HD1 H 7.31 0.015 1 133 15 TYR HD2 H 7.31 0.015 1 134 15 TYR HE1 H 7.01 0.015 1 135 15 TYR HE2 H 7.01 0.015 1 136 15 TYR C C 172.99 0.1 1 137 15 TYR CA C 60.60 0.1 1 138 15 TYR CB C 40.19 0.1 1 139 15 TYR N N 126.67 0.1 1 140 16 ILE H H 7.32 0.015 1 141 16 ILE HA H 4.76 0.015 1 142 16 ILE HB H 1.57 0.015 1 143 16 ILE HG12 H 1.71 0.015 2 144 16 ILE HG13 H 0.90 0.015 2 145 16 ILE HG2 H 0.67 0.015 1 146 16 ILE HD1 H 0.75 0.015 1 147 16 ILE C C 174.40 0.1 1 148 16 ILE CA C 59.00 0.1 1 149 16 ILE CB C 39.88 0.1 1 150 16 ILE CG1 C 27.45 0.1 1 151 16 ILE CG2 C 17.68 0.1 1 152 16 ILE CD1 C 12.54 0.1 1 153 16 ILE N N 126.12 0.1 1 154 17 TYR H H 9.61 0.015 1 155 17 TYR HA H 4.53 0.015 1 156 17 TYR HB2 H 3.06 0.015 1 157 17 TYR HB3 H 3.06 0.015 1 158 17 TYR HD1 H 7.21 0.015 1 159 17 TYR HD2 H 7.21 0.015 1 160 17 TYR HE1 H 6.53 0.015 1 161 17 TYR HE2 H 6.53 0.015 1 162 17 TYR HH H 9.20 0.015 1 163 17 TYR C C 173.40 0.1 1 164 17 TYR CA C 58.30 0.1 1 165 17 TYR CB C 39.67 0.1 1 166 17 TYR N N 125.63 0.1 1 167 18 GLU H H 8.47 0.015 1 168 18 GLU HA H 4.73 0.015 1 169 18 GLU HB2 H 1.91 0.015 1 170 18 GLU HB3 H 1.91 0.015 1 171 18 GLU HG2 H 2.25 0.015 2 172 18 GLU HG3 H 1.75 0.015 2 173 18 GLU CA C 52.12 0.1 1 174 18 GLU CB C 30.33 0.1 1 175 18 GLU CG C 37.35 0.1 1 176 18 GLU N N 127.39 0.1 1 177 19 PRO HA H 4.05 0.015 1 178 19 PRO HB2 H 1.95 0.015 2 179 19 PRO HB3 H 2.38 0.015 2 180 19 PRO HG2 H 2.20 0.015 1 181 19 PRO HG3 H 2.20 0.015 1 182 19 PRO HD2 H 3.85 0.015 2 183 19 PRO HD3 H 4.00 0.015 2 184 19 PRO C C 177.27 0.1 1 185 19 PRO CA C 64.56 0.1 1 186 19 PRO CB C 32.33 0.1 1 187 19 PRO CG C 28.02 0.1 1 188 19 PRO CD C 51.60 0.1 1 189 20 GLU H H 9.17 0.015 1 190 20 GLU HA H 3.92 0.015 1 191 20 GLU HB2 H 1.98 0.015 1 192 20 GLU HB3 H 1.98 0.015 1 193 20 GLU HG2 H 2.32 0.015 1 194 20 GLU HG3 H 2.32 0.015 1 195 20 GLU C C 177.15 0.1 1 196 20 GLU CA C 58.94 0.1 1 197 20 GLU CB C 29.34 0.1 1 198 20 GLU N N 113.36 0.1 1 199 21 LYS H H 7.46 0.015 1 200 21 LYS HA H 4.34 0.015 1 201 21 LYS HB2 H 1.88 0.015 1 202 21 LYS HB3 H 1.88 0.015 1 203 21 LYS HG2 H 1.40 0.015 2 204 21 LYS HG3 H 1.34 0.015 2 205 21 LYS HD2 H 1.64 0.015 1 206 21 LYS HD3 H 1.64 0.015 1 207 21 LYS C C 178.23 0.1 1 208 21 LYS CA C 56.57 0.1 1 209 21 LYS CB C 34.19 0.1 1 210 21 LYS CG C 25.21 0.1 1 211 21 LYS N N 114.52 0.1 1 212 22 GLY H H 7.91 0.015 1 213 22 GLY HA2 H 3.71 0.015 1 214 22 GLY HA3 H 3.71 0.015 1 215 22 GLY C C 172.68 0.1 1 216 22 GLY CA C 45.01 0.1 1 217 22 GLY N N 106.78 0.1 1 218 23 ASP H H 8.85 0.015 1 219 23 ASP HA H 4.89 0.015 1 220 23 ASP HB2 H 2.89 0.015 1 221 23 ASP HB3 H 2.89 0.015 1 222 23 ASP C C 175.24 0.1 1 223 23 ASP CA C 55.41 0.1 1 224 23 ASP CB C 43.50 0.1 1 225 23 ASP N N 119.79 0.1 1 226 24 LYS H H 9.06 0.015 1 227 24 LYS HA H 4.10 0.015 1 228 24 LYS HB2 H 1.72 0.015 2 229 24 LYS HB3 H 1.82 0.015 2 230 24 LYS HG2 H 1.27 0.015 1 231 24 LYS HG3 H 1.27 0.015 1 232 24 LYS C C 178.76 0.1 1 233 24 LYS CA C 59.13 0.1 1 234 24 LYS CB C 32.11 0.1 1 235 24 LYS CG C 24.22 0.1 1 236 24 LYS N N 128.04 0.1 1 237 25 PHE H H 8.47 0.015 1 238 25 PHE HA H 4.35 0.015 1 239 25 PHE HB2 H 3.33 0.015 1 240 25 PHE HB3 H 3.33 0.015 1 241 25 PHE HD1 H 7.39 0.015 1 242 25 PHE HD2 H 7.39 0.015 1 243 25 PHE HE1 H 7.31 0.015 1 244 25 PHE HE2 H 7.31 0.015 1 245 25 PHE C C 176.95 0.1 1 246 25 PHE CA C 60.67 0.1 1 247 25 PHE CB C 37.88 0.1 1 248 25 PHE N N 120.34 0.1 1 249 26 ALA H H 8.42 0.015 1 250 26 ALA HA H 4.44 0.015 1 251 26 ALA HB H 1.57 0.015 1 252 26 ALA C C 176.91 0.1 1 253 26 ALA CA C 51.48 0.1 1 254 26 ALA CB C 19.59 0.1 1 255 26 ALA N N 119.26 0.1 1 256 27 GLY H H 7.77 0.015 1 257 27 GLY HA2 H 3.82 0.015 2 258 27 GLY HA3 H 4.02 0.015 2 259 27 GLY C C 174.09 0.1 1 260 27 GLY CA C 46.20 0.1 1 261 27 GLY N N 106.67 0.1 1 262 28 ILE H H 8.24 0.015 1 263 28 ILE HA H 4.56 0.015 1 264 28 ILE HB H 1.96 0.015 1 265 28 ILE HG12 H 1.51 0.015 2 266 28 ILE HG13 H 1.30 0.015 2 267 28 ILE HG2 H 1.09 0.015 1 268 28 ILE HD1 H 0.94 0.015 1 269 28 ILE CA C 57.16 0.1 1 270 28 ILE CB C 38.78 0.1 1 271 28 ILE CG1 C 26.45 0.1 1 272 28 ILE CG2 C 17.57 0.1 1 273 28 ILE CD1 C 12.69 0.1 1 274 28 ILE N N 121.27 0.1 1 275 29 PRO HA H 4.70 0.015 1 276 29 PRO HB2 H 1.77 0.015 2 277 29 PRO HB3 H 2.35 0.015 2 278 29 PRO HG2 H 1.95 0.015 1 279 29 PRO HG3 H 1.95 0.015 1 280 29 PRO HD2 H 4.14 0.015 2 281 29 PRO HD3 H 3.74 0.015 2 282 29 PRO CA C 61.49 0.1 1 283 29 PRO CB C 30.90 0.1 1 284 29 PRO CG C 26.88 0.1 1 285 29 PRO CD C 51.53 0.1 1 286 30 PRO HA H 3.78 0.015 1 287 30 PRO HB2 H 1.77 0.015 2 288 30 PRO HB3 H 2.34 0.015 2 289 30 PRO HG2 H 1.95 0.015 1 290 30 PRO HG3 H 1.95 0.015 1 291 30 PRO HD2 H 4.25 0.015 2 292 30 PRO HD3 H 3.79 0.015 2 293 30 PRO C C 176.11 0.1 1 294 30 PRO CA C 63.62 0.1 1 295 30 PRO CB C 31.80 0.1 1 296 30 PRO CG C 26.93 0.1 1 297 30 PRO CD C 51.45 0.1 1 298 31 GLY H H 8.66 0.015 1 299 31 GLY HA2 H 3.52 0.015 2 300 31 GLY HA3 H 4.15 0.015 2 301 31 GLY C C 174.44 0.1 1 302 31 GLY CA C 45.25 0.1 1 303 31 GLY N N 111.05 0.1 1 304 32 THR H H 7.30 0.015 1 305 32 THR HA H 4.42 0.015 1 306 32 THR HB H 3.92 0.015 1 307 32 THR HG1 H 5.89 0.015 1 308 32 THR HG2 H 1.05 0.015 1 309 32 THR CA C 60.87 0.1 1 310 32 THR CB C 69.51 0.1 1 311 32 THR CG2 C 20.48 0.1 1 312 32 THR N N 117.49 0.1 1 313 33 PRO HA H 4.51 0.015 1 314 33 PRO HB2 H 1.81 0.015 2 315 33 PRO HB3 H 2.44 0.015 2 316 33 PRO HG2 H 2.06 0.015 2 317 33 PRO HG3 H 1.94 0.015 2 318 33 PRO HD2 H 3.90 0.015 2 319 33 PRO HD3 H 3.56 0.015 2 320 33 PRO C C 176.05 0.1 1 321 33 PRO CA C 62.52 0.1 1 322 33 PRO CB C 32.47 0.1 1 323 33 PRO CG C 27.25 0.1 1 324 33 PRO CD C 50.82 0.1 1 325 34 PHE H H 9.35 0.015 1 326 34 PHE HA H 3.29 0.015 1 327 34 PHE HB2 H 2.36 0.015 2 328 34 PHE HB3 H 2.66 0.015 2 329 34 PHE HD1 H 5.91 0.015 1 330 34 PHE HD2 H 5.91 0.015 1 331 34 PHE HE1 H 6.25 0.015 1 332 34 PHE HE2 H 6.25 0.015 1 333 34 PHE HZ H 6.69 0.015 1 334 34 PHE C C 177.56 0.1 1 335 34 PHE CA C 60.99 0.1 1 336 34 PHE CB C 40.60 0.1 1 337 34 PHE N N 123.93 0.1 1 338 35 VAL H H 8.07 0.015 1 339 35 VAL HA H 3.66 0.015 1 340 35 VAL HB H 2.18 0.015 1 341 35 VAL HG1 H 0.93 0.015 2 342 35 VAL HG2 H 1.00 0.015 2 343 35 VAL C C 175.40 0.1 1 344 35 VAL CA C 63.73 0.1 1 345 35 VAL CB C 31.31 0.1 1 346 35 VAL CG1 C 19.39 0.1 2 347 35 VAL CG2 C 20.52 0.1 2 348 35 VAL N N 109.50 0.1 1 349 36 ASP H H 7.15 0.015 1 350 36 ASP HA H 4.47 0.015 1 351 36 ASP HB2 H 2.44 0.015 2 352 36 ASP HB3 H 2.65 0.015 2 353 36 ASP C C 176.43 0.1 1 354 36 ASP CA C 54.26 0.1 1 355 36 ASP CB C 40.78 0.1 1 356 36 ASP N N 117.78 0.1 1 357 37 LEU H H 6.99 0.015 1 358 37 LEU HA H 3.83 0.015 1 359 37 LEU HB2 H 0.56 0.015 1 360 37 LEU HB3 H 0.56 0.015 1 361 37 LEU HG H 1.00 0.015 1 362 37 LEU HD1 H -1.23 0.015 2 363 37 LEU HD2 H 0.21 0.015 2 364 37 LEU C C 177.48 0.1 1 365 37 LEU CA C 54.49 0.1 1 366 37 LEU CB C 40.92 0.1 1 367 37 LEU CG C 25.24 0.1 1 368 37 LEU CD1 C 23.41 0.1 2 369 37 LEU CD2 C 22.31 0.1 2 370 37 LEU N N 120.02 0.1 1 371 38 SER H H 8.73 0.015 1 372 38 SER HA H 4.18 0.015 1 373 38 SER HB2 H 3.74 0.015 2 374 38 SER HB3 H 4.07 0.015 2 375 38 SER C C 174.52 0.1 1 376 38 SER CA C 57.81 0.1 1 377 38 SER CB C 63.77 0.1 1 378 38 SER N N 117.23 0.1 1 379 39 ASP H H 8.72 0.015 1 380 39 ASP HA H 4.35 0.015 1 381 39 ASP HB2 H 2.63 0.015 2 382 39 ASP HB3 H 2.72 0.015 2 383 39 ASP C C 176.33 0.1 1 384 39 ASP CA C 56.99 0.1 1 385 39 ASP CB C 40.19 0.1 1 386 39 ASP N N 121.75 0.1 1 387 40 SER H H 7.97 0.015 1 388 40 SER HA H 4.38 0.015 1 389 40 SER HB2 H 3.83 0.015 2 390 40 SER HB3 H 3.92 0.015 2 391 40 SER C C 173.49 0.1 1 392 40 SER CA C 58.09 0.1 1 393 40 SER CB C 63.17 0.1 1 394 40 SER N N 111.02 0.1 1 395 41 PHE H H 7.75 0.015 1 396 41 PHE HA H 4.12 0.015 1 397 41 PHE HB2 H 2.50 0.015 2 398 41 PHE HB3 H 3.07 0.015 2 399 41 PHE HD1 H 6.66 0.015 1 400 41 PHE HD2 H 6.66 0.015 1 401 41 PHE HE1 H 6.85 0.015 1 402 41 PHE HE2 H 6.85 0.015 1 403 41 PHE C C 172.56 0.1 1 404 41 PHE CA C 59.60 0.1 1 405 41 PHE CB C 39.28 0.1 1 406 41 PHE N N 123.28 0.1 1 407 42 MET H H 6.83 0.015 1 408 42 MET HA H 4.42 0.015 1 409 42 MET HB2 H 1.38 0.015 2 410 42 MET HB3 H 1.44 0.015 2 411 42 MET HG2 H 2.31 0.015 1 412 42 MET HG3 H 2.31 0.015 1 413 42 MET CA C 51.87 0.1 1 414 42 MET CB C 35.80 0.1 1 415 42 MET CG C 31.79 0.1 1 416 42 MET N N 124.03 0.1 1 417 43 CYS H H 9.23 0.015 1 418 43 CYS HA H 4.16 0.015 1 419 43 CYS HB2 H 3.13 0.015 1 420 43 CYS HB3 H 3.13 0.015 1 421 43 CYS CA C 57.36 0.1 1 422 43 CYS CB C 31.56 0.1 1 423 43 CYS N N 121.28 0.1 1 424 44 PRO HA H 4.06 0.015 1 425 44 PRO HB2 H 1.59 0.015 2 426 44 PRO HB3 H 2.34 0.015 2 427 44 PRO HG2 H 1.88 0.015 2 428 44 PRO HG3 H 1.74 0.015 2 429 44 PRO HD2 H 3.23 0.015 2 430 44 PRO HD3 H 3.73 0.015 2 431 44 PRO C C 175.82 0.1 1 432 44 PRO CA C 64.13 0.1 1 433 44 PRO CB C 32.75 0.1 1 434 44 PRO CG C 26.80 0.1 1 435 44 PRO CD C 51.33 0.1 1 436 45 ALA H H 8.71 0.015 1 437 45 ALA HA H 4.38 0.015 1 438 45 ALA HB H 1.52 0.015 1 439 45 ALA C C 178.52 0.1 1 440 45 ALA CA C 53.67 0.1 1 441 45 ALA CB C 20.98 0.1 1 442 45 ALA N N 122.00 0.1 1 443 46 CYS H H 8.61 0.015 1 444 46 CYS HA H 4.91 0.015 1 445 46 CYS HB2 H 2.46 0.015 2 446 46 CYS HB3 H 3.24 0.015 2 447 46 CYS C C 175.88 0.1 1 448 46 CYS CA C 58.57 0.1 1 449 46 CYS CB C 32.35 0.1 1 450 46 CYS N N 117.72 0.1 1 451 47 ARG H H 8.18 0.015 1 452 47 ARG HA H 3.91 0.015 1 453 47 ARG HB2 H 2.09 0.015 1 454 47 ARG HB3 H 2.09 0.015 1 455 47 ARG HG2 H 1.46 0.015 1 456 47 ARG HG3 H 1.46 0.015 1 457 47 ARG HD2 H 3.07 0.015 1 458 47 ARG HD3 H 3.07 0.015 1 459 47 ARG HE H 7.05 0.015 1 460 47 ARG C C 174.36 0.1 1 461 47 ARG CA C 58.20 0.1 1 462 47 ARG CB C 26.56 0.1 1 463 47 ARG CG C 27.36 0.1 1 464 47 ARG CD C 42.60 0.1 1 465 47 ARG N N 116.57 0.1 1 466 47 ARG NE N 85.23 0.1 1 467 48 SER H H 8.70 0.015 1 468 48 SER HA H 4.68 0.015 1 469 48 SER HB2 H 3.56 0.015 2 470 48 SER HB3 H 3.68 0.015 2 471 48 SER CA C 59.76 0.1 1 472 48 SER CB C 61.47 0.1 1 473 48 SER N N 118.69 0.1 1 474 49 PRO HA H 4.76 0.015 1 475 49 PRO HB2 H 2.29 0.015 2 476 49 PRO HB3 H 2.51 0.015 2 477 49 PRO HG2 H 2.11 0.015 1 478 49 PRO HG3 H 2.11 0.015 1 479 49 PRO HD2 H 3.63 0.015 2 480 49 PRO HD3 H 3.97 0.015 2 481 49 PRO C C 177.34 0.1 1 482 49 PRO CA C 64.18 0.1 1 483 49 PRO CB C 33.23 0.1 1 484 49 PRO CG C 27.78 0.1 1 485 49 PRO CD C 50.59 0.1 1 486 50 LYS H H 8.05 0.015 1 487 50 LYS HA H 4.00 0.015 1 488 50 LYS HB2 H 1.86 0.015 2 489 50 LYS HB3 H 2.18 0.015 2 490 50 LYS HG2 H 1.32 0.015 2 491 50 LYS HG3 H 0.88 0.015 2 492 50 LYS HD2 H 1.29 0.015 1 493 50 LYS HD3 H 1.29 0.015 1 494 50 LYS HE2 H 1.70 0.015 2 495 50 LYS HE3 H 2.20 0.015 2 496 50 LYS C C 177.22 0.1 1 497 50 LYS CA C 60.28 0.1 1 498 50 LYS CB C 33.24 0.1 1 499 50 LYS CG C 26.33 0.1 1 500 50 LYS CD C 29.48 0.1 1 501 50 LYS CE C 42.17 0.1 1 502 50 LYS N N 120.61 0.1 1 503 51 ASN H H 8.34 0.015 1 504 51 ASN HA H 4.68 0.015 1 505 51 ASN HB2 H 2.92 0.015 2 506 51 ASN HB3 H 3.17 0.015 2 507 51 ASN HD21 H 7.59 0.015 2 508 51 ASN HD22 H 6.78 0.015 2 509 51 ASN C C 175.35 0.1 1 510 51 ASN CA C 54.90 0.1 1 511 51 ASN CB C 37.30 0.1 1 512 51 ASN N N 110.49 0.1 1 513 51 ASN ND2 N 111.00 0.1 1 514 52 GLN H H 7.95 0.015 1 515 52 GLN HA H 4.99 0.015 1 516 52 GLN HB2 H 1.95 0.015 2 517 52 GLN HB3 H 2.69 0.015 2 518 52 GLN HG2 H 2.27 0.015 2 519 52 GLN HG3 H 2.67 0.015 2 520 52 GLN HE21 H 7.55 0.015 2 521 52 GLN HE22 H 7.96 0.015 2 522 52 GLN C C 174.28 0.1 1 523 52 GLN CA C 54.25 0.1 1 524 52 GLN CB C 27.68 0.1 1 525 52 GLN CG C 32.32 0.1 1 526 52 GLN N N 113.07 0.1 1 527 52 GLN NE2 N 118.73 0.1 1 528 53 PHE H H 7.94 0.015 1 529 53 PHE HA H 5.28 0.015 1 530 53 PHE HB2 H 2.50 0.015 2 531 53 PHE HB3 H 3.78 0.015 2 532 53 PHE HD1 H 7.41 0.015 1 533 53 PHE HD2 H 7.41 0.015 1 534 53 PHE HE1 H 7.62 0.015 1 535 53 PHE HE2 H 7.62 0.015 1 536 53 PHE C C 176.22 0.1 1 537 53 PHE CA C 57.57 0.1 1 538 53 PHE CB C 41.28 0.1 1 539 53 PHE N N 118.71 0.1 1 540 54 LYS H H 9.29 0.015 1 541 54 LYS HA H 4.86 0.015 1 542 54 LYS HB2 H 1.81 0.015 1 543 54 LYS HB3 H 1.81 0.015 1 544 54 LYS HG2 H 1.40 0.015 1 545 54 LYS HG3 H 1.40 0.015 1 546 54 LYS C C 174.71 0.1 1 547 54 LYS CA C 53.70 0.1 1 548 54 LYS CB C 35.67 0.1 1 549 54 LYS CG C 26.82 0.1 1 550 54 LYS N N 119.29 0.1 1 551 55 SER H H 8.62 0.015 1 552 55 SER HA H 3.26 0.015 1 553 55 SER HB2 H 3.34 0.015 2 554 55 SER HB3 H 3.46 0.015 2 555 55 SER C C 174.77 0.1 1 556 55 SER CA C 58.30 0.1 1 557 55 SER CB C 62.71 0.1 1 558 55 SER N N 117.99 0.1 1 559 56 ILE H H 7.59 0.015 1 560 56 ILE HA H 4.33 0.015 1 561 56 ILE HB H 1.70 0.015 1 562 56 ILE HG12 H 1.24 0.015 1 563 56 ILE HG13 H 1.24 0.015 1 564 56 ILE HG2 H 0.81 0.015 1 565 56 ILE HD1 H 0.75 0.015 1 566 56 ILE C C 174.36 0.1 1 567 56 ILE CA C 60.54 0.1 1 568 56 ILE CB C 39.59 0.1 1 569 56 ILE CG1 C 26.60 0.1 1 570 56 ILE CG2 C 17.89 0.1 1 571 56 ILE CD1 C 14.06 0.1 1 572 56 ILE N N 122.60 0.1 1 573 57 LYS H H 8.11 0.015 1 574 57 LYS HA H 4.53 0.015 1 575 57 LYS HB2 H 1.58 0.015 1 576 57 LYS HB3 H 1.58 0.015 1 577 57 LYS HG2 H 1.29 0.015 1 578 57 LYS HG3 H 1.29 0.015 1 579 57 LYS C C 175.32 0.1 1 580 57 LYS CA C 55.08 0.1 1 581 57 LYS CB C 34.32 0.1 1 582 57 LYS N N 121.45 0.1 1 583 58 LYS H H 8.53 0.015 1 584 58 LYS HA H 4.37 0.015 1 585 58 LYS HB2 H 1.72 0.015 1 586 58 LYS HB3 H 1.72 0.015 1 587 58 LYS C C 175.07 0.1 1 588 58 LYS CA C 55.45 0.1 1 589 58 LYS CB C 33.92 0.1 1 590 58 LYS N N 122.63 0.1 1 591 59 VAL H H 8.38 0.015 1 592 59 VAL HA H 4.29 0.015 1 593 59 VAL HB H 1.94 0.015 1 594 59 VAL HG1 H 0.83 0.015 2 595 59 VAL HG2 H 0.90 0.015 2 596 59 VAL C C 175.58 0.1 1 597 59 VAL CA C 62.26 0.1 1 598 59 VAL CB C 32.51 0.1 1 599 59 VAL CG1 C 20.93 0.1 2 600 59 VAL CG2 C 20.98 0.1 2 601 59 VAL N N 123.70 0.1 1 602 60 ILE H H 8.39 0.015 1 603 60 ILE HA H 4.27 0.015 1 604 60 ILE HB H 1.80 0.015 1 605 60 ILE HG12 H 1.06 0.015 2 606 60 ILE HG13 H 1.35 0.015 2 607 60 ILE HG2 H 0.85 0.015 1 608 60 ILE HD1 H 0.76 0.015 1 609 60 ILE C C 174.97 0.1 1 610 60 ILE CA C 60.01 0.1 1 611 60 ILE CB C 39.25 0.1 1 612 60 ILE CG1 C 26.73 0.1 1 613 60 ILE CG2 C 17.37 0.1 1 614 60 ILE CD1 C 12.73 0.1 1 615 60 ILE N N 124.60 0.1 1 616 61 ALA H H 8.47 0.015 1 617 61 ALA HA H 4.29 0.015 1 618 61 ALA HB H 1.33 0.015 1 619 61 ALA C C 177.37 0.1 1 620 61 ALA CA C 52.39 0.1 1 621 61 ALA CB C 19.17 0.1 1 622 61 ALA N N 127.52 0.1 1 623 62 GLY H H 8.24 0.015 1 624 62 GLY HA2 H 3.85 0.015 1 625 62 GLY HA3 H 3.85 0.015 1 626 62 GLY C C 173.15 0.1 1 627 62 GLY CA C 44.88 0.1 1 628 62 GLY N N 107.26 0.1 1 629 63 PHE H H 8.07 0.015 1 630 63 PHE HA H 4.58 0.015 1 631 63 PHE HB2 H 2.98 0.015 2 632 63 PHE HB3 H 3.11 0.015 2 633 63 PHE C C 175.14 0.1 1 634 63 PHE CA C 57.65 0.1 1 635 63 PHE CB C 39.67 0.1 1 636 63 PHE N N 118.81 0.1 1 637 64 ALA H H 8.27 0.015 1 638 64 ALA HA H 4.26 0.015 1 639 64 ALA HB H 1.32 0.015 1 640 64 ALA C C 177.04 0.1 1 641 64 ALA CA C 52.30 0.1 1 642 64 ALA CB C 19.11 0.1 1 643 64 ALA N N 124.30 0.1 1 644 65 GLU H H 8.33 0.015 1 645 65 GLU HA H 4.17 0.015 1 646 65 GLU HB2 H 1.93 0.015 2 647 65 GLU HB3 H 2.02 0.015 2 648 65 GLU HG2 H 2.25 0.015 1 649 65 GLU HG3 H 2.25 0.015 1 650 65 GLU C C 175.97 0.1 1 651 65 GLU CA C 56.97 0.1 1 652 65 GLU CB C 29.94 0.1 1 653 65 GLU CG C 36.18 0.1 1 654 65 GLU N N 118.79 0.1 1 655 66 ASN H H 8.37 0.015 1 656 66 ASN HA H 4.62 0.015 1 657 66 ASN HB2 H 2.78 0.015 1 658 66 ASN HB3 H 2.78 0.015 1 659 66 ASN HD21 H 7.58 0.015 2 660 66 ASN HD22 H 6.88 0.015 2 661 66 ASN C C 174.65 0.1 1 662 66 ASN CA C 53.36 0.1 1 663 66 ASN CB C 38.48 0.1 1 664 66 ASN N N 117.39 0.1 1 665 66 ASN ND2 N 112.93 0.1 1 666 67 GLN H H 8.17 0.015 1 667 67 GLN HA H 4.22 0.015 1 668 67 GLN HB2 H 1.89 0.015 2 669 67 GLN HB3 H 1.98 0.015 2 670 67 GLN HG2 H 2.25 0.015 1 671 67 GLN HG3 H 2.25 0.015 1 672 67 GLN HE21 H 6.80 0.015 2 673 67 GLN HE22 H 7.42 0.015 2 674 67 GLN C C 175.05 0.1 1 675 67 GLN CA C 55.76 0.1 1 676 67 GLN CB C 29.19 0.1 1 677 67 GLN N N 119.10 0.1 1 678 67 GLN NE2 N 112.63 0.1 1 679 68 LYS H H 8.13 0.015 1 680 68 LYS HA H 4.20 0.015 1 681 68 LYS HB2 H 1.62 0.015 1 682 68 LYS HB3 H 1.62 0.015 1 683 68 LYS HG2 H 1.23 0.015 1 684 68 LYS HG3 H 1.23 0.015 1 685 68 LYS C C 175.56 0.1 1 686 68 LYS CA C 56.15 0.1 1 687 68 LYS CB C 33.05 0.1 1 688 68 LYS N N 120.99 0.1 1 689 69 TYR H H 8.18 0.015 1 690 69 TYR HA H 4.62 0.015 1 691 69 TYR HB2 H 2.85 0.015 2 692 69 TYR HB3 H 3.12 0.015 2 693 69 TYR HD1 H 7.11 0.015 1 694 69 TYR HD2 H 7.11 0.015 1 695 69 TYR HE1 H 6.80 0.015 1 696 69 TYR HE2 H 6.80 0.015 1 697 69 TYR C C 174.77 0.1 1 698 69 TYR CA C 57.35 0.1 1 699 69 TYR CB C 38.87 0.1 1 700 69 TYR N N 120.21 0.1 1 701 70 GLY H H 7.88 0.015 1 702 70 GLY HA2 H 3.68 0.015 1 703 70 GLY HA3 H 3.74 0.015 1 704 70 GLY CA C 45.95 0.1 1 705 70 GLY N N 115.41 0.1 1 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref-1 _Saveframe_category citation _Citation_full ; Johnson, B.A. and Blevins, R.A. J. Biomol. NMR 4(1994), 603-614 ; save_