data_4040 #Corrected using PDB structure: 1TKVA # #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 # 27 V HA 2.76 3.64 # 28 E HA 3.74 2.54 # 30 R HA 4.76 3.94 # 63 Q HA 4.77 4.04 # 83 Y HA 4.27 3.07 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 4 N CB 31.83 39.82 # 44 H CB 33.83 28.28 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 44 H N 114.30 124.93 # 45 E N 126.30 116.09 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.01 2.17 2.43 0.28 -0.50 -0.20 # #bmr4040.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4040.str file): #HA CA CB CO N HN #N/A +2.30 +2.30 +0.28 -0.50 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.24 +/-0.21 +/-0.18 +/-0.37 +/-0.08 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.685 0.963 0.991 0.705 0.707 0.504 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.163 1.129 0.918 0.812 1.654 0.361 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Main-Chain NMR Assignments for AsiA ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Urbauer Jeffrey L. . 2 Adelman Karen . . 3 Brody Edward N. . stop_ _BMRB_accession_number 4040 _BMRB_flat_file_name bmr4040.str _Entry_type reformat _Submission_date 1997-06-30 _Accession_date 1997-07-02 _Entry_origination author _NMR_STAR_version 2.1 _Experimental_method NMR _Details ; HN, N, CA, HA, CO, and CB NMR assignments ; loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 170 '13C chemical shifts' 251 '15N chemical shifts' 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-10-10 reformat BMRB 'Format updated to NMR-STAR version 2.1' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Urbauer J. L., Adelman K., and Brody E. N., "Main-Chain NMR Assignments for AsiA," J. Biomol. NMR 10, 205-206 (1997). ; _Citation_title ; Main-Chain NMR Assignments for AsiA ; _Citation_status published _Citation_type journal _MEDLINE_UI_code ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Urbauer Jeffrey L. . 2 Adelman Karen . . 3 Brody Edward N. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of Biomolecular NMR' _Journal_volume 10 _Journal_issue ? _Page_first 205 _Page_last 206 _Year 1997 loop_ _Keyword NMR AsiA 'anti-sigma-A' assignments stop_ save_ ################################## # Molecular system description # ################################## save_system_AsiA _Saveframe_category molecular_system _Mol_system_name Anti-sigma-A _Abbreviation_common AsiA loop_ _Mol_system_component_name _Mol_label Anti-sigma-A $AsiA stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no loop_ _Biological_function 'regulatory protein' stop_ save_ ######################## # Monomeric polymers # ######################## save_AsiA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Anti-sigma-A' _Abbreviation_common AsiA _Molecular_mass 10590 _Details ; 10kd anti-sigma factor, T4 bacteriophage encoded ; loop_ _Synonym 'audrey stevens inhibitor' stop_ ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; MNKNIDTVREIITVASILIK FSREDIVENRANFIAFLNEI GVTHEGRKLNQNSFRKIVSE LTQEDKKTLIDEFNEGFEGV YRYLEMYTNK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 LYS 4 ASN 5 ILE 6 ASP 7 THR 8 VAL 9 ARG 10 GLU 11 ILE 12 ILE 13 THR 14 VAL 15 ALA 16 SER 17 ILE 18 LEU 19 ILE 20 LYS 21 PHE 22 SER 23 ARG 24 GLU 25 ASP 26 ILE 27 VAL 28 GLU 29 ASN 30 ARG 31 ALA 32 ASN 33 PHE 34 ILE 35 ALA 36 PHE 37 LEU 38 ASN 39 GLU 40 ILE 41 GLY 42 VAL 43 THR 44 HIS 45 GLU 46 GLY 47 ARG 48 LYS 49 LEU 50 ASN 51 GLN 52 ASN 53 SER 54 PHE 55 ARG 56 LYS 57 ILE 58 VAL 59 SER 60 GLU 61 LEU 62 THR 63 GLN 64 GLU 65 ASP 66 LYS 67 LYS 68 THR 69 LEU 70 ILE 71 ASP 72 GLU 73 PHE 74 ASN 75 GLU 76 GLY 77 PHE 78 GLU 79 GLY 80 VAL 81 TYR 82 ARG 83 TYR 84 LEU 85 GLU 86 MET 87 TYR 88 THR 89 ASN 90 LYS 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 1JR5 "A Chain A, Solution Structure Of TheAnti-Sigma Factor Asia Homodimer" 100.00 90 100 100 2e-44 PDB 1KA3 "A Chain A, Anti-Sigma Factor Asia" 100.00 90 100 100 2e-44 GenBank AAA32480.1 "10K-anti sigma factor" 100.00 90 100 100 2e-44 GenBank AAD42539.1 "AsiA anti-sigma 70 protein[Enterobacteria phage T4]" 100.00 90 100 100 2e-44 REF NP_049866.1 "AsiA anti-sigma 70 protein[Enterobacteria phage T4]" 100.00 90 100 100 2e-44 SWISS-PROT P32267 "ASIA_BPT4 10 kDa anti-sigma factor (AudreyStevens' inhibitor) (10 kDa RNA polymerase-associatedprotein)" 100.00 90 100 100 2e-44 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _ICTVdb_decimal_code _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Details $AsiA 'bacteriophage t4' [43.0.1.0.001]0 10665 Viruses . 't4-like phages' 'coliphage T4' d+ ; AsiA is a T4 bacteriophage encoded protein ; 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 _Gene_source $AsiA 'recombinant technology' 'E. coli' Escherichia coli JM101 plasmid 'pBAS-M1' 'natural source' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details ; 600 uL NMR sample, 13C, 15N uniform labeling, 1.5 mM AsiA, pH 6.0 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AsiA 1.5 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 50 mM . 'sodium azide' 0.02 % . D2O 10.0 % . H2O 90.0 % . stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution _Details ; 600 uL NMR sample, 15N uniform labeling, 2.0 mM AsiA, pH 6.0 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AsiA 2.0 mM '[U-99% 15N]' 'potassium phosphate' 50 mM . 'sodium azide' 0.02 % . D2O 10.0 % . H2O 90.0 % . stop_ save_ ############################# # Purity of the molecules # ############################# save_sample_mol_purity _Saveframe_category sample_mol_purity _Sample_label $sample_one loop_ _Mol_label _Mol_purity_value _Mol_purity_value_units _Mol_purity_measurement_method $AsiA 95 percent 'SDS page' stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.02 n/a temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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 _Indirect_shift_ratio_citation_label DSS H 1 'methyl protons' ppm 0.00 external direct cylindrical 'external to the sample' parallel . . DSS C 13 'methyl protons' ppm 0.00 external indirect cylindrical 'external to the sample' parallel 0.251449530 $citation_one DSS N 15 'methyl protons' ppm 0.00 external indirect cylindrical 'external to the sample' parallel 0.101329118 $citation_one 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_assigned_chemical_shifts_one _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_one $sample_two stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name Anti-sigma-A 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 4 ASN C C 177.28 0.20 1 2 4 ASN CA C 57.70 0.20 1 4 5 ILE H H 8.93 0.20 1 5 5 ILE HA H 3.85 0.02 1 6 5 ILE C C 175.58 0.20 1 7 5 ILE CA C 63.80 0.20 1 8 5 ILE CB C 37.50 0.20 1 9 5 ILE N N 116.30 0.20 1 10 6 ASP H H 6.79 0.20 1 11 6 ASP HA H 4.66 0.02 1 12 6 ASP C C 178.48 0.20 1 13 6 ASP CA C 57.20 0.20 1 14 6 ASP CB C 40.50 0.20 1 15 6 ASP N N 121.70 0.20 1 16 7 THR H H 8.28 0.20 1 17 7 THR HA H 3.94 0.02 1 18 7 THR C C 176.58 0.20 1 19 7 THR CA C 67.00 0.20 1 20 7 THR N N 120.00 0.20 1 21 8 VAL H H 8.46 0.20 1 22 8 VAL HA H 3.43 0.02 1 23 8 VAL C C 177.38 0.20 1 24 8 VAL CA C 67.70 0.20 1 25 8 VAL CB C 30.50 0.20 1 26 8 VAL N N 119.80 0.20 1 27 9 ARG H H 8.60 0.20 1 28 9 ARG C C 178.48 0.20 1 29 9 ARG CA C 60.80 0.20 1 30 9 ARG CB C 30.60 0.20 1 31 9 ARG N N 120.00 0.20 1 32 10 GLU H H 7.80 0.20 1 33 10 GLU HA H 3.99 0.02 1 34 10 GLU C C 177.98 0.20 1 35 10 GLU CA C 59.60 0.20 1 36 10 GLU CB C 28.80 0.20 1 37 10 GLU N N 117.00 0.20 1 38 11 ILE H H 8.52 0.20 1 39 11 ILE HA H 3.48 0.02 1 40 11 ILE C C 177.68 0.20 1 41 11 ILE CA C 66.80 0.20 1 42 11 ILE CB C 37.90 0.20 1 43 11 ILE N N 119.90 0.20 1 44 12 ILE H H 8.77 0.20 1 45 12 ILE HA H 3.52 0.02 1 46 12 ILE C C 178.98 0.20 1 47 12 ILE CA C 65.30 0.20 1 48 12 ILE CB C 37.90 0.20 1 49 12 ILE N N 120.00 0.20 1 50 13 THR H H 8.33 0.20 1 51 13 THR HA H 4.07 0.02 1 52 13 THR C C 176.58 0.20 1 53 13 THR CA C 68.30 0.20 1 55 13 THR N N 120.10 0.20 1 56 14 VAL H H 8.77 0.20 1 57 14 VAL HA H 3.54 0.02 1 58 14 VAL C C 178.08 0.20 1 59 14 VAL CA C 67.60 0.20 1 60 14 VAL CB C 31.20 0.20 1 61 14 VAL N N 120.20 0.20 1 62 15 ALA H H 9.03 0.20 1 63 15 ALA HA H 3.84 0.02 1 64 15 ALA C C 178.88 0.20 1 65 15 ALA CA C 55.30 0.20 1 66 15 ALA CB C 18.20 0.20 1 67 15 ALA N N 120.80 0.20 1 68 16 SER H H 8.52 0.20 1 69 16 SER HA H 4.29 0.02 1 70 16 SER C C 177.48 0.20 1 71 16 SER CA C 62.00 0.20 1 72 16 SER N N 112.10 0.20 1 73 17 ILE H H 7.95 0.20 1 74 17 ILE HA H 3.38 0.02 1 75 17 ILE C C 176.98 0.20 1 76 17 ILE CA C 65.80 0.20 1 77 17 ILE CB C 38.00 0.20 1 78 17 ILE N N 122.00 0.20 1 79 18 LEU H H 7.93 0.20 1 80 18 LEU HA H 3.73 0.02 1 81 18 LEU C C 179.58 0.20 1 82 18 LEU CA C 58.30 0.20 1 83 18 LEU CB C 40.10 0.20 1 84 18 LEU N N 117.80 0.20 1 85 19 ILE H H 8.24 0.20 1 86 19 ILE HA H 3.48 0.02 1 87 19 ILE C C 180.28 0.20 1 88 19 ILE CA C 65.30 0.20 1 89 19 ILE CB C 36.80 0.20 1 90 19 ILE N N 118.60 0.20 1 91 20 LYS H H 8.06 0.20 1 92 20 LYS C C 178.68 0.20 1 93 20 LYS CA C 59.20 0.20 1 94 20 LYS CB C 31.80 0.20 1 95 20 LYS N N 123.40 0.20 1 96 21 PHE H H 7.86 0.20 1 97 21 PHE HA H 4.74 0.02 1 98 21 PHE C C 174.48 0.20 1 99 21 PHE CA C 55.70 0.20 1 100 21 PHE CB C 37.00 0.20 1 101 21 PHE N N 116.40 0.20 1 102 22 SER H H 8.03 0.20 1 103 22 SER HA H 4.36 0.02 1 104 22 SER C C 175.08 0.20 1 105 22 SER CA C 59.20 0.20 1 106 22 SER CB C 60.60 0.20 1 107 22 SER N N 110.90 0.20 1 108 23 ARG H H 8.60 0.20 1 109 23 ARG HA H 4.99 0.02 1 110 23 ARG C C 177.48 0.20 1 111 23 ARG CA C 50.80 0.20 1 112 23 ARG CB C 26.40 0.20 1 113 23 ARG N N 116.90 0.20 1 114 24 GLU H H 9.25 0.20 1 115 24 GLU HA H 3.51 0.02 1 116 24 GLU C C 176.18 0.20 1 117 24 GLU CA C 59.70 0.20 1 118 24 GLU CB C 28.20 0.20 1 119 24 GLU N N 121.20 0.20 1 120 25 ASP H H 8.66 0.20 1 121 25 ASP HA H 4.17 0.02 1 122 25 ASP C C 178.58 0.20 1 123 25 ASP CA C 55.80 0.20 1 124 25 ASP CB C 39.00 0.20 1 125 25 ASP N N 115.20 0.20 1 126 26 ILE H H 7.34 0.20 1 127 26 ILE HA H 3.59 0.02 1 128 26 ILE C C 175.08 0.20 1 129 26 ILE CA C 64.50 0.20 1 130 26 ILE CB C 38.20 0.20 1 131 26 ILE N N 119.40 0.20 1 132 27 VAL H H 6.20 0.20 1 133 27 VAL HA H 2.75 0.02 1 134 27 VAL C C 176.18 0.20 1 135 27 VAL CA C 63.60 0.20 1 136 27 VAL CB C 31.60 0.20 1 137 27 VAL N N 112.30 0.20 1 138 28 GLU H H 7.81 0.20 1 139 28 GLU HA H 3.73 0.02 1 140 28 GLU C C 175.68 0.20 1 141 28 GLU CA C 57.30 0.20 1 142 28 GLU CB C 29.50 0.20 1 143 28 GLU N N 113.60 0.20 1 144 29 ASN H H 6.86 0.20 1 145 29 ASN HA H 4.82 0.02 1 146 29 ASN C C 173.68 0.20 1 147 29 ASN CA C 51.60 0.20 1 148 29 ASN CB C 39.80 0.20 1 149 29 ASN N N 117.60 0.20 1 150 30 ARG H H 8.61 0.20 1 151 30 ARG HA H 4.75 0.02 1 152 30 ARG C C 177.58 0.20 1 153 30 ARG CA C 59.10 0.20 1 154 30 ARG CB C 29.00 0.20 1 155 30 ARG N N 125.80 0.20 1 156 31 ALA H H 8.16 0.20 1 157 31 ALA HA H 3.99 0.02 1 158 31 ALA C C 181.28 0.20 1 159 31 ALA CA C 55.00 0.20 1 160 31 ALA CB C 17.70 0.20 1 161 31 ALA N N 118.50 0.20 1 162 32 ASN H H 8.26 0.20 1 163 32 ASN HA H 4.53 0.02 1 164 32 ASN C C 178.58 0.20 1 165 32 ASN CA C 54.80 0.20 1 166 32 ASN CB C 36.80 0.20 1 167 32 ASN N N 118.90 0.20 1 168 33 PHE H H 9.28 0.20 1 169 33 PHE C C 178.08 0.20 1 170 33 PHE CA C 59.00 0.20 1 171 33 PHE CB C 38.10 0.20 1 172 33 PHE N N 124.60 0.20 1 173 34 ILE H H 8.27 0.20 1 174 34 ILE HA H 3.21 0.02 1 175 34 ILE C C 177.38 0.20 1 176 34 ILE CA C 65.10 0.20 1 177 34 ILE CB C 37.20 0.20 1 178 34 ILE N N 117.70 0.20 1 179 35 ALA H H 7.75 0.20 1 180 35 ALA HA H 4.15 0.02 1 181 35 ALA C C 180.58 0.20 1 182 35 ALA CA C 55.10 0.20 1 183 35 ALA CB C 17.60 0.20 1 184 35 ALA N N 119.80 0.20 1 185 36 PHE H H 8.27 0.20 1 186 36 PHE HA H 4.20 0.02 1 187 36 PHE C C 177.18 0.20 1 188 36 PHE CA C 61.80 0.20 1 189 36 PHE CB C 39.60 0.20 1 190 36 PHE N N 120.70 0.20 1 191 37 LEU H H 8.54 0.20 1 192 37 LEU HA H 3.69 0.02 1 193 37 LEU C C 178.78 0.20 1 194 37 LEU CA C 57.30 0.20 1 195 37 LEU CB C 40.90 0.20 1 196 37 LEU N N 117.80 0.20 1 197 38 ASN H H 8.30 0.20 1 198 38 ASN HA H 4.61 0.02 1 199 38 ASN C C 179.48 0.20 1 200 38 ASN CA C 54.70 0.20 1 202 38 ASN N N 114.90 0.20 1 203 39 GLU H H 8.12 0.20 1 204 39 GLU HA H 4.03 0.02 1 205 39 GLU C C 178.68 0.20 1 206 39 GLU CA C 58.90 0.20 1 207 39 GLU CB C 29.40 0.20 1 208 39 GLU N N 122.50 0.20 1 209 40 ILE H H 7.47 0.20 1 210 40 ILE HA H 4.46 0.02 1 211 40 ILE C C 176.28 0.20 1 212 40 ILE CA C 60.40 0.20 1 213 40 ILE CB C 37.00 0.20 1 214 40 ILE N N 108.80 0.20 1 215 41 GLY H H 7.36 0.20 1 216 41 GLY HA2 H 3.67 0.02 2 217 41 GLY HA3 H 4.10 0.02 2 218 41 GLY C C 178.58 0.20 1 219 41 GLY CA C 46.20 0.20 1 220 41 GLY N N 106.20 0.20 1 221 42 VAL H H 8.02 0.20 1 222 42 VAL HA H 3.86 0.02 1 223 42 VAL C C 174.68 0.20 1 224 42 VAL CA C 63.50 0.20 1 225 42 VAL CB C 30.10 0.20 1 226 42 VAL N N 122.60 0.20 1 227 43 THR H H 7.76 0.20 1 228 43 THR HA H 4.48 0.02 1 229 43 THR C C 173.28 0.20 1 230 43 THR CA C 58.90 0.20 1 232 43 THR N N 115.40 0.20 1 233 44 HIS H H 8.72 0.20 1 234 44 HIS HA H 5.16 0.02 1 235 44 HIS C C 176.68 0.20 1 236 44 HIS CA C 56.40 0.20 1 237 44 HIS CB C 33.70 0.20 1 238 44 HIS N N 114.30 0.20 1 239 45 GLU H H 8.67 0.20 1 240 45 GLU HA H 3.63 0.02 1 241 45 GLU C C 176.38 0.20 1 242 45 GLU CA C 57.00 0.20 1 243 45 GLU CB C 27.10 0.20 1 244 45 GLU N N 126.30 0.20 1 245 46 GLY H H 8.42 0.20 1 246 46 GLY HA2 H 3.45 0.02 2 247 46 GLY HA3 H 4.04 0.02 2 248 46 GLY C C 174.28 0.20 1 249 46 GLY CA C 44.90 0.20 1 250 46 GLY N N 102.20 0.20 1 251 47 ARG H H 7.72 0.20 1 252 47 ARG HA H 4.64 0.02 1 253 47 ARG C C 175.88 0.20 1 254 47 ARG CA C 54.10 0.20 1 255 47 ARG CB C 32.30 0.20 1 256 47 ARG N N 119.30 0.20 1 257 48 LYS H H 8.40 0.20 1 258 48 LYS HA H 4.21 0.02 1 259 48 LYS C C 178.28 0.20 1 260 48 LYS CA C 56.60 0.20 1 261 48 LYS CB C 32.70 0.20 1 262 48 LYS N N 119.50 0.20 1 263 49 LEU H H 9.19 0.20 1 264 49 LEU HA H 4.17 0.02 1 265 49 LEU C C 176.68 0.20 1 266 49 LEU CA C 54.90 0.20 1 267 49 LEU CB C 43.80 0.20 1 268 49 LEU N N 123.30 0.20 1 269 50 ASN H H 8.03 0.20 1 270 50 ASN HA H 4.78 0.02 1 271 50 ASN C C 174.78 0.20 1 272 50 ASN CA C 51.60 0.20 1 273 50 ASN CB C 40.60 0.20 1 274 50 ASN N N 115.30 0.20 1 275 51 GLN H H 9.03 0.20 1 276 51 GLN C C 178.08 0.20 1 277 51 GLN CA C 60.20 0.20 1 278 51 GLN CB C 28.00 0.20 1 279 51 GLN N N 117.20 0.20 1 280 52 ASN H H 8.52 0.20 1 281 52 ASN HA H 4.66 0.02 1 282 52 ASN C C 178.08 0.20 1 283 52 ASN CA C 55.70 0.20 1 284 52 ASN CB C 38.20 0.20 1 285 52 ASN N N 117.00 0.20 1 286 53 SER H H 8.87 0.20 1 287 53 SER HA H 4.16 0.02 1 288 53 SER C C 176.68 0.20 1 289 53 SER CA C 60.70 0.20 1 290 53 SER CB C 62.30 0.20 1 291 53 SER N N 118.40 0.20 1 292 54 PHE H H 8.60 0.20 1 293 54 PHE HA H 3.95 0.02 1 294 54 PHE C C 176.38 0.20 1 295 54 PHE CA C 61.10 0.20 1 296 54 PHE CB C 39.70 0.20 1 297 54 PHE N N 121.70 0.20 1 298 55 ARG H H 7.56 0.20 1 299 55 ARG HA H 3.85 0.02 1 300 55 ARG C C 179.08 0.20 1 301 55 ARG CA C 59.10 0.20 1 302 55 ARG CB C 29.90 0.20 1 303 55 ARG N N 115.40 0.20 1 304 56 LYS H H 7.81 0.20 1 305 56 LYS HA H 3.93 0.02 1 306 56 LYS C C 178.08 0.20 1 307 56 LYS CA C 59.50 0.20 1 308 56 LYS CB C 32.70 0.20 1 309 56 LYS N N 120.30 0.20 1 310 57 ILE H H 7.92 0.20 1 311 57 ILE HA H 3.65 0.02 1 312 57 ILE C C 177.98 0.20 1 313 57 ILE CA C 64.50 0.20 1 314 57 ILE CB C 37.60 0.20 1 315 57 ILE N N 116.10 0.20 1 316 58 VAL H H 7.23 0.20 1 317 58 VAL HA H 3.56 0.02 1 318 58 VAL C C 179.18 0.20 1 319 58 VAL CA C 65.30 0.20 1 320 58 VAL CB C 31.80 0.20 1 321 58 VAL N N 114.00 0.20 1 322 59 SER H H 8.20 0.20 1 323 59 SER HA H 4.30 0.02 1 324 59 SER C C 175.78 0.20 1 325 59 SER CA C 60.90 0.20 1 326 59 SER CB C 63.10 0.20 1 327 59 SER N N 114.60 0.20 1 328 60 GLU H H 7.55 0.20 1 329 60 GLU HA H 4.25 0.02 1 330 60 GLU C C 177.38 0.20 1 331 60 GLU CA C 56.20 0.20 1 332 60 GLU CB C 29.40 0.20 1 333 60 GLU N N 118.40 0.20 1 334 61 LEU H H 7.13 0.20 1 335 61 LEU HA H 4.58 0.02 1 336 61 LEU C C 178.08 0.20 1 337 61 LEU CA C 55.10 0.20 1 338 61 LEU CB C 42.60 0.20 1 339 61 LEU N N 120.40 0.20 1 340 62 THR H H 9.28 0.20 1 341 62 THR HA H 4.49 0.02 1 342 62 THR C C 175.98 0.20 1 343 62 THR CA C 60.30 0.20 1 344 62 THR CB C 71.60 0.20 1 345 62 THR N N 116.10 0.20 1 346 63 GLN H H 9.06 0.20 1 347 63 GLN HA H 4.76 0.02 1 348 63 GLN C C 179.08 0.20 1 349 63 GLN CA C 59.10 0.20 1 350 63 GLN CB C 27.90 0.20 1 351 63 GLN N N 119.50 0.20 1 352 64 GLU H H 8.49 0.20 1 353 64 GLU HA H 3.97 0.02 1 354 64 GLU C C 179.18 0.20 1 355 64 GLU CA C 59.70 0.20 1 356 64 GLU CB C 28.80 0.20 1 357 64 GLU N N 119.20 0.20 1 358 65 ASP H H 7.95 0.20 1 359 65 ASP HA H 4.27 0.02 1 360 65 ASP C C 178.48 0.20 1 361 65 ASP CA C 57.30 0.20 1 362 65 ASP CB C 41.30 0.20 1 363 65 ASP N N 121.40 0.20 1 364 66 LYS H H 8.16 0.20 1 365 66 LYS HA H 3.62 0.02 1 366 66 LYS C C 177.78 0.20 1 367 66 LYS CA C 60.50 0.20 1 368 66 LYS CB C 31.80 0.20 1 369 66 LYS N N 117.90 0.20 1 370 67 LYS H H 7.81 0.20 1 371 67 LYS HA H 3.84 0.02 1 372 67 LYS C C 178.68 0.20 1 373 67 LYS CA C 59.20 0.20 1 374 67 LYS CB C 31.80 0.20 1 375 67 LYS N N 118.40 0.20 1 376 68 THR H H 7.95 0.20 1 377 68 THR HA H 3.89 0.02 1 378 68 THR C C 176.38 0.20 1 379 68 THR CA C 66.30 0.20 1 380 68 THR CB C 68.40 0.20 1 381 68 THR N N 116.40 0.20 1 382 69 LEU H H 7.96 0.20 1 383 69 LEU HA H 4.08 0.02 1 384 69 LEU C C 179.18 0.20 1 385 69 LEU CA C 57.70 0.20 1 386 69 LEU CB C 41.90 0.20 1 387 69 LEU N N 119.90 0.20 1 388 70 ILE H H 8.19 0.20 1 389 70 ILE HA H 3.56 0.02 1 390 70 ILE C C 178.88 0.20 1 391 70 ILE CA C 64.80 0.20 1 393 70 ILE N N 120.70 0.20 1 394 71 ASP H H 7.87 0.20 1 395 71 ASP HA H 4.37 0.02 1 396 71 ASP C C 178.38 0.20 1 397 71 ASP CA C 56.60 0.20 1 398 71 ASP CB C 40.10 0.20 1 399 71 ASP N N 119.60 0.20 1 400 72 GLU H H 7.74 0.20 1 401 72 GLU HA H 3.90 0.02 1 402 72 GLU C C 177.88 0.20 1 403 72 GLU CA C 58.10 0.20 1 404 72 GLU CB C 30.70 0.20 1 405 72 GLU N N 117.80 0.20 1 406 73 PHE H H 8.39 0.20 1 407 73 PHE HA H 4.50 0.02 1 408 73 PHE C C 176.18 0.20 1 409 73 PHE CA C 58.10 0.20 1 410 73 PHE N N 115.90 0.20 1 411 74 ASN H H 8.59 0.20 1 412 74 ASN HA H 4.60 0.02 1 413 74 ASN C C 176.38 0.20 1 414 74 ASN CA C 54.90 0.20 1 416 74 ASN N N 119.70 0.20 1 417 75 GLU H H 9.15 0.20 1 418 75 GLU HA H 4.31 0.02 1 419 75 GLU C C 177.88 0.20 1 420 75 GLU CA C 58.60 0.20 1 421 75 GLU CB C 29.00 0.20 1 422 75 GLU N N 122.70 0.20 1 423 76 GLY H H 8.64 0.20 1 424 76 GLY HA2 H 3.99 0.02 2 425 76 GLY HA3 H 4.03 0.02 2 426 76 GLY C C 175.38 0.20 1 427 76 GLY CA C 45.60 0.20 1 428 76 GLY N N 108.90 0.20 1 429 77 PHE H H 8.04 0.20 1 431 77 PHE CA C 60.10 0.20 1 432 77 PHE N N 119.20 0.20 1 433 78 GLU H H 8.87 0.20 1 434 78 GLU HA H 3.84 0.02 1 435 78 GLU C C 179.08 0.20 1 436 78 GLU CA C 59.70 0.20 1 437 78 GLU CB C 28.80 0.20 1 439 79 GLY H H 8.30 0.20 1 440 79 GLY HA2 H 3.75 0.02 2 441 79 GLY HA3 H 3.77 0.02 2 442 79 GLY C C 175.38 0.20 1 443 79 GLY CA C 46.00 0.20 1 444 79 GLY N N 104.90 0.20 1 445 80 VAL H H 7.32 0.20 1 446 80 VAL HA H 3.82 0.02 1 447 80 VAL CA C 64.70 0.20 1 448 80 VAL CB C 31.80 0.20 1 449 80 VAL N N 117.30 0.20 1 450 81 TYR HA H 3.78 0.02 1 451 81 TYR C C 177.48 0.20 1 452 81 TYR CA C 61.50 0.20 1 453 81 TYR CB C 37.40 0.20 1 454 82 ARG H H 7.61 0.20 1 455 82 ARG HA H 3.98 0.02 1 456 82 ARG C C 179.08 0.20 1 457 82 ARG CA C 58.50 0.20 1 458 82 ARG CB C 29.30 0.20 1 459 82 ARG N N 115.90 0.20 1 460 83 TYR H H 7.39 0.20 1 461 83 TYR HA H 4.26 0.02 1 462 83 TYR C C 177.38 0.20 1 463 83 TYR CA C 60.30 0.20 1 464 83 TYR CB C 37.60 0.20 1 465 83 TYR N N 117.00 0.20 1 466 84 LEU H H 7.61 0.20 1 467 84 LEU HA H 4.04 0.02 1 468 84 LEU C C 177.48 0.20 1 469 84 LEU CA C 56.50 0.20 1 470 84 LEU CB C 40.80 0.20 1 471 84 LEU N N 117.00 0.20 1 472 85 GLU H H 7.70 0.20 1 473 85 GLU HA H 3.85 0.02 1 474 85 GLU C C 177.48 0.20 1 475 85 GLU CA C 57.40 0.20 1 476 85 GLU CB C 28.80 0.20 1 477 85 GLU N N 115.30 0.20 1 478 86 MET H H 7.60 0.20 1 479 86 MET HA H 4.17 0.02 1 480 86 MET C C 176.88 0.20 1 481 86 MET CA C 56.80 0.20 1 482 86 MET CB C 33.00 0.20 1 483 86 MET N N 117.80 0.20 1 484 87 TYR H H 7.99 0.20 1 485 87 TYR HA H 4.63 0.02 1 487 87 TYR CA C 57.30 0.20 1 488 87 TYR CB C 38.00 0.20 1 489 87 TYR N N 117.70 0.20 1 490 88 THR H H 7.87 0.20 1 491 88 THR HA H 4.29 0.02 1 496 89 ASN H H 8.15 0.20 1 497 89 ASN HA H 4.71 0.02 1 502 90 LYS H H 7.92 0.20 1 503 90 LYS HA H 4.12 0.02 1 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_citation_one _Saveframe_category citation _Citation_full ; Wishart D. S., Bigam C. G., Yao J., Abildgaard F., Dyson H. J., Oldfield E., Markley J. L., Sykes B.D., J. Biomol. NMR 6, 135-140 (1995) ; save_