data_2030 #Corrected using PDB structure: 1KA5A # #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 # 3 Q HA 5.64 4.86 # 18 P HA 3.98 4.72 # 23 V HA 3.46 4.37 # 33 I HA 5.35 4.49 # 39 G HA 5.36 3.80 # 45 K HA 3.80 4.63 # 47 I HA 4.53 3.72 # 52 S HA 3.85 4.60 # 66 D HA 5.52 4.67 # 68 S HA 3.74 4.55 # 71 S HA 4.12 4.95 # 78 S HA 4.05 3.07 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 30 D H 11.45 8.44 # 64 Y H 9.03 11.37 # 67 G H 10.41 8.06 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.02 N/A N/A N/A N/A 0.18 # #bmr2030.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr2030.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 #+/-0.04 N/A N/A N/A N/A +/-0.10 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.737 N/A N/A N/A N/A 0.431 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.159 N/A N/A N/A N/A 0.445 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Two-Dimensional 1H NMR Studies on HPr Protein from Staphylococcus aureus: Complete Sequential Assignments and Secondary Structure ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kalbitzer H. R. . 2 Neidig Klaus-Peter . . 3 Hengstenberg W. . . stop_ _BMRB_accession_number 2030 _BMRB_flat_file_name bmr2030.str _Entry_type revision _Submission_date 1995-07-31 _Accession_date 1996-04-13 _Entry_origination BMRB _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' 475 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Kalbitzer, H.R., Neidig, Klaus-Peter, Hengstenberg, W., "Two-Dimensional 1H NMR Studies on HPr Protein from Staphylococcus aureus: Complete Sequential Assignments and Secondary Structure," Biochemistry 30 (46), 11186-11192 (1991). ; _Citation_title ; Two-Dimensional 1H NMR Studies on HPr Protein from Staphylococcus aureus: Complete Sequential Assignments and Secondary Structure ; _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 Kalbitzer H. R. . 2 Neidig Klaus-Peter . . 3 Hengstenberg W. . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 30 _Journal_issue 46 _Page_first 11186 _Page_last 11192 _Year 1991 save_ ################################## # Molecular system description # ################################## save_system_phosphocarrier_protein_HPr _Saveframe_category molecular_system _Mol_system_name 'phosphocarrier protein HPr' _Abbreviation_common ? loop_ _Mol_system_component_name _Mol_label 'phosphocarrier protein HPr' $phosphocarrier_protein_HPr stop_ _System_physical_state ? _System_oligomer_state ? _System_paramagnetic ? loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1ZER "Mol_id: 1; Molecule: Histidine-Containing Phosphocarrier Protein; Chain: Null; Synonym: Hpr" . stop_ save_ ######################## # Monomeric polymers # ######################## save_phosphocarrier_protein_HPr _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'phosphocarrier protein HPr' _Abbreviation_common ? ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; MEQNSYVIIDETGIHARPAT MLVQTASKFDSDIQLEYNGK KVNLKSIMGVMSLGVGKDAE ITIYADGSDESDAIQAISDV LSKEGLT ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 GLN 4 ASN 5 SER 6 TYR 7 VAL 8 ILE 9 ILE 10 ASP 11 GLU 12 THR 13 GLY 14 ILE 15 HIS 16 ALA 17 ARG 18 PRO 19 ALA 20 THR 21 MET 22 LEU 23 VAL 24 GLN 25 THR 26 ALA 27 SER 28 LYS 29 PHE 30 ASP 31 SER 32 ASP 33 ILE 34 GLN 35 LEU 36 GLU 37 TYR 38 ASN 39 GLY 40 LYS 41 LYS 42 VAL 43 ASN 44 LEU 45 LYS 46 SER 47 ILE 48 MET 49 GLY 50 VAL 51 MET 52 SER 53 LEU 54 GLY 55 VAL 56 GLY 57 LYS 58 ASP 59 ALA 60 GLU 61 ILE 62 THR 63 ILE 64 TYR 65 ALA 66 ASP 67 GLY 68 SER 69 ASP 70 GLU 71 SER 72 ASP 73 ALA 74 ILE 75 GLN 76 ALA 77 ILE 78 SER 79 ASP 80 VAL 81 LEU 82 SER 83 LYS 84 GLU 85 GLY 86 LEU 87 THR 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 1KA5 "A Chain A, Refined Solution Structure OfHistidine Containing Phosphocarrier Protein FromStaphyloccocus Aureus" 98.86 88 100 100 5e-41 DBJ BAB42180.1 "phophocarrier protein HPR[Staphylococcus aureus subsp. aureus N315]" 98.86 88 100 100 10e-42 DBJ BAB57245.1 "phophocarrier protein Hpr[Staphylococcus aureus subsp. aureus Mu50]" 98.86 88 100 100 10e-42 DBJ BAB94830.1 "phophocarrier protein HPR[Staphylococcus aureus subsp. aureus MW2]" 98.86 88 100 100 10e-42 EMBL CAA63688.1 "histidin-containing protein[Staphylococcus aureus]" 98.86 88 100 100 10e-42 EMBL CAG40059.1 "histidine-containing phosphocarrierprotein (HPr) [Staphylococcus aureus subsp. aureusMRSA252]" 98.86 88 100 100 10e-42 EMBL CAG42792.1 "histidine-containing phosphocarrierprotein (HPr) [Staphylococcus aureus subsp. aureusMSSA476]" 98.86 88 100 100 10e-42 PIR A89878 "phophocarrier protein HPR [imported] -Staphylococcus aureus (strain N315)" 98.86 88 100 100 10e-42 REF NP_371607.1 "phophocarrier protein Hpr[Staphylococcus aureus subsp. aureus Mu50]" 98.86 88 100 100 10e-42 REF NP_374202.1 "phophocarrier protein HPR[Staphylococcus aureus subsp. aureus N315]" 98.86 88 100 100 10e-42 REF NP_645782.1 "phophocarrier protein HPR[Staphylococcus aureus subsp. aureus MW2]" 98.86 88 100 100 10e-42 REF YP_040470.1 "histidine-containing phosphocarrierprotein (HPr) [Staphylococcus aureus subsp. aureusMRSA252]" 98.86 88 100 100 10e-42 REF YP_043142.1 "histidine-containing phosphocarrierprotein (HPr) [Staphylococcus aureus subsp. aureusMSSA476]" 98.86 88 100 100 10e-42 SWISS-PROT P02907 "PTHP_STAAM Phosphocarrier protein HPr(Histidine-containing protein)" 98.86 88 100 100 10e-42 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Genus _Species _Strain $phosphocarrier_protein_HPr . ? Staphylococcus aureus generic stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method $phosphocarrier_protein_HPr 'not available' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling ? ? ? ? stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.8 . na temperature 304 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Chem_shift_units _Chem_shift_value DSS H ppm 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_assignment_data_set_one _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'phosphocarrier protein HPr' 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 4.71 . 1 2 1 MET HB2 H 2.12 . 2 3 1 MET HB3 H 2.18 . 2 4 1 MET HG2 H 2.51 . 2 5 1 MET HG3 H 2.61 . 2 6 1 MET HE H 2.06 . 1 7 2 GLU H H 9.35 . 1 8 2 GLU HA H 4.73 . 1 9 2 GLU HB2 H 2.01 . 2 10 2 GLU HB3 H 1.64 . 2 11 2 GLU HG2 H 2.14 . 2 12 2 GLU HG3 H 2.26 . 2 13 3 GLN H H 8.61 . 1 14 3 GLN HA H 5.66 . 1 15 3 GLN HB2 H 1.49 . 2 16 3 GLN HB3 H 1.89 . 2 17 3 GLN HG2 H 2.02 . 1 18 3 GLN HG3 H 2.02 . 1 19 3 GLN HE21 H 6.70 . 2 20 3 GLN HE22 H 7.30 . 2 21 4 ASN H H 8.53 . 1 22 4 ASN HA H 4.75 . 1 23 4 ASN HB2 H 2.42 . 2 24 4 ASN HB3 H 2.50 . 2 25 4 ASN HD21 H 6.18 . 2 26 4 ASN HD22 H 6.77 . 2 27 5 SER H H 7.87 . 1 28 5 SER HA H 5.55 . 1 29 5 SER HB2 H 3.48 . 2 30 5 SER HB3 H 3.86 . 2 31 6 TYR H H 8.87 . 1 32 6 TYR HA H 4.82 . 1 33 6 TYR HB2 H 2.25 . 2 34 6 TYR HB3 H 2.98 . 2 35 6 TYR HD1 H 6.86 . 1 36 6 TYR HD2 H 6.86 . 1 37 6 TYR HE1 H 6.53 . 1 38 6 TYR HE2 H 6.53 . 1 39 7 VAL H H 8.23 . 1 40 7 VAL HA H 4.91 . 1 41 7 VAL HB H 1.84 . 1 42 7 VAL HG1 H 0.76 . 2 43 7 VAL HG2 H 0.92 . 2 44 8 ILE H H 8.87 . 1 45 8 ILE HA H 4.68 . 1 46 8 ILE HB H 2.38 . 1 47 8 ILE HG12 H 1.68 . 2 48 8 ILE HG13 H 1.08 . 2 49 8 ILE HG2 H 0.89 . 1 50 8 ILE HD1 H 0.47 . 1 51 9 ILE H H 7.93 . 1 52 9 ILE HA H 4.24 . 1 53 9 ILE HB H 1.65 . 1 54 10 ASP H H 6.54 . 1 55 10 ASP HA H 4.53 . 1 56 10 ASP HB2 H 2.70 . 2 57 10 ASP HB3 H 2.79 . 2 58 11 GLU H H 8.67 . 1 59 11 GLU HA H 3.88 . 1 60 11 GLU HB2 H 2.07 . 1 61 11 GLU HB3 H 2.07 . 1 62 11 GLU HG2 H 2.34 . 1 63 11 GLU HG3 H 2.34 . 1 64 12 THR H H 9.22 . 1 65 12 THR HA H 4.26 . 1 66 12 THR HB H 3.98 . 1 67 12 THR HG2 H 1.06 . 1 68 13 GLY H H 8.19 . 1 69 13 GLY HA2 H 3.11 . 2 70 13 GLY HA3 H 4.36 . 2 71 14 ILE H H 7.58 . 1 72 14 ILE HA H 3.87 . 1 73 14 ILE HB H 1.86 . 1 74 14 ILE HG12 H 1.38 . 2 75 14 ILE HG13 H 0.68 . 2 76 14 ILE HG2 H 0.57 . 1 77 14 ILE HD1 H 0.57 . 1 78 15 HIS H H 6.73 . 1 79 15 HIS HA H 4.73 . 1 80 15 HIS HB2 H 3.03 . 2 81 15 HIS HB3 H 3.36 . 2 82 15 HIS HD2 H 7.25 . 1 83 15 HIS HE1 H 7.81 . 1 84 16 ALA H H 8.00 . 1 85 16 ALA HA H 4.27 . 1 86 16 ALA HB H 1.37 . 1 87 17 ARG H H 8.07 . 1 88 17 ARG HA H 4.27 . 1 89 17 ARG HB2 H 1.89 . 2 90 17 ARG HB3 H 1.96 . 2 91 17 ARG HG2 H 1.49 . 2 92 17 ARG HG3 H 1.72 . 2 93 17 ARG HD2 H 3.21 . 2 94 17 ARG HD3 H 3.33 . 2 95 18 PRO HA H 4.00 . 1 96 18 PRO HB2 H 1.86 . 2 97 18 PRO HB3 H 2.10 . 2 98 18 PRO HG2 H 1.70 . 2 99 18 PRO HG3 H 1.85 . 2 100 18 PRO HD2 H 3.16 . 2 101 18 PRO HD3 H 3.45 . 2 102 19 ALA H H 8.06 . 1 103 19 ALA HA H 3.66 . 1 104 19 ALA HB H 1.23 . 1 105 20 THR H H 8.06 . 1 106 20 THR HA H 3.74 . 1 107 20 THR HB H 4.37 . 1 108 20 THR HG2 H 1.21 . 1 109 21 MET H H 7.86 . 1 110 21 MET HA H 3.74 . 1 111 21 MET HB2 H 1.89 . 2 112 21 MET HB3 H 2.01 . 2 113 21 MET HG2 H 1.69 . 1 114 21 MET HG3 H 1.69 . 1 115 21 MET HE H 2.00 . 1 116 22 LEU H H 8.89 . 1 117 22 LEU HA H 4.06 . 1 118 22 LEU HB2 H 1.46 . 2 119 22 LEU HB3 H 1.10 . 2 120 22 LEU HG H 1.89 . 1 121 22 LEU HD1 H 0.83 . 2 122 22 LEU HD2 H 0.89 . 2 123 23 VAL H H 8.22 . 1 124 23 VAL HA H 3.48 . 1 125 23 VAL HB H 1.98 . 1 126 23 VAL HG1 H 0.76 . 2 127 23 VAL HG2 H 1.03 . 2 128 24 GLN H H 8.52 . 1 129 24 GLN HA H 4.00 . 1 130 24 GLN HB2 H 2.19 . 2 131 24 GLN HB3 H 2.22 . 2 132 24 GLN HG2 H 2.28 . 1 133 24 GLN HG3 H 2.28 . 1 134 25 THR H H 7.87 . 1 135 25 THR HA H 3.90 . 1 136 25 THR HB H 4.32 . 1 137 25 THR HG2 H 1.23 . 1 138 26 ALA H H 8.62 . 1 139 26 ALA HA H 3.95 . 1 140 26 ALA HB H 1.35 . 1 141 27 SER H H 8.05 . 1 142 27 SER HA H 4.11 . 1 143 27 SER HB2 H 4.03 . 2 144 27 SER HB3 H 4.34 . 2 145 28 LYS H H 7.36 . 1 146 28 LYS HA H 4.00 . 1 147 28 LYS HB2 H 1.39 . 2 148 28 LYS HB3 H 1.44 . 2 149 28 LYS HG2 H 1.25 . 2 150 28 LYS HG3 H 1.57 . 2 151 28 LYS HD2 H 1.52 . 2 152 28 LYS HD3 H 1.55 . 2 153 28 LYS HE2 H 2.82 . 1 154 28 LYS HE3 H 2.82 . 1 155 29 PHE H H 7.43 . 1 156 29 PHE HA H 4.51 . 1 157 29 PHE HB2 H 2.76 . 2 158 29 PHE HB3 H 3.40 . 2 159 29 PHE HD1 H 7.38 . 1 160 29 PHE HD2 H 7.38 . 1 161 29 PHE HE1 H 7.16 . 1 162 29 PHE HE2 H 7.16 . 1 163 29 PHE HZ H 7.07 . 1 164 30 ASP H H 11.27 . 1 165 30 ASP HA H 4.49 . 1 166 30 ASP HB2 H 2.58 . 2 167 30 ASP HB3 H 2.68 . 2 168 31 SER H H 9.12 . 1 169 31 SER HA H 4.30 . 1 170 31 SER HB2 H 3.25 . 2 171 31 SER HB3 H 3.46 . 2 172 31 SER HG H 5.56 . 1 173 32 ASP H H 7.87 . 1 174 32 ASP HA H 4.53 . 1 175 32 ASP HB2 H 2.56 . 2 176 32 ASP HB3 H 2.60 . 2 177 33 ILE H H 9.15 . 1 178 33 ILE HA H 5.37 . 1 179 33 ILE HB H 1.44 . 1 180 33 ILE HG12 H 0.61 . 1 181 33 ILE HG13 H 0.61 . 1 182 33 ILE HG2 H 0.79 . 1 183 33 ILE HD1 H 0.84 . 1 184 34 GLN H H 9.07 . 1 185 34 GLN HA H 5.34 . 1 186 34 GLN HB2 H 2.01 . 2 187 34 GLN HB3 H 1.74 . 2 188 34 GLN HG2 H 2.11 . 2 189 34 GLN HG3 H 2.26 . 2 190 35 LEU H H 9.11 . 1 191 35 LEU HA H 5.13 . 1 192 35 LEU HB2 H 1.45 . 2 193 35 LEU HB3 H 1.57 . 2 194 35 LEU HG H 1.52 . 1 195 35 LEU HD1 H 0.73 . 2 196 35 LEU HD2 H 0.78 . 2 197 36 GLU H H 9.87 . 1 198 36 GLU HA H 5.74 . 1 199 36 GLU HB2 H 2.12 . 2 200 36 GLU HB3 H 2.36 . 2 201 36 GLU HG2 H 1.87 . 2 202 36 GLU HG3 H 1.95 . 2 203 37 TYR H H 8.81 . 1 204 37 TYR HA H 5.10 . 1 205 37 TYR HB2 H 2.66 . 2 206 37 TYR HB3 H 3.11 . 2 207 37 TYR HD1 H 7.24 . 1 208 37 TYR HD2 H 7.24 . 1 209 37 TYR HE1 H 6.96 . 1 210 37 TYR HE2 H 6.96 . 1 211 38 ASN H H 9.32 . 1 212 38 ASN HA H 4.13 . 1 213 38 ASN HB2 H 1.48 . 2 214 38 ASN HB3 H 2.74 . 2 215 39 GLY H H 8.45 . 1 216 39 GLY HA2 H 5.33 . 2 217 39 GLY HA3 H 5.42 . 2 218 40 LYS H H 7.81 . 1 219 40 LYS HA H 4.57 . 1 220 40 LYS HB2 H 1.82 . 1 221 40 LYS HB3 H 1.82 . 1 222 40 LYS HG2 H 1.34 . 2 223 40 LYS HG3 H 1.42 . 2 224 40 LYS HD2 H 1.71 . 1 225 40 LYS HD3 H 1.71 . 1 226 40 LYS HE2 H 3.00 . 1 227 40 LYS HE3 H 3.00 . 1 228 41 LYS H H 8.28 . 1 229 41 LYS HA H 5.52 . 1 230 41 LYS HB2 H 1.56 . 2 231 41 LYS HB3 H 1.69 . 2 232 41 LYS HG2 H 1.18 . 1 233 41 LYS HG3 H 1.18 . 1 234 41 LYS HD2 H 1.39 . 1 235 41 LYS HD3 H 1.39 . 1 236 41 LYS HE2 H 2.58 . 1 237 41 LYS HE3 H 2.58 . 1 238 42 VAL H H 9.09 . 1 239 42 VAL HA H 4.71 . 1 240 42 VAL HB H 2.09 . 1 241 42 VAL HG1 H 0.76 . 2 242 42 VAL HG2 H 0.85 . 2 243 43 ASN H H 7.51 . 1 244 43 ASN HA H 5.10 . 1 245 43 ASN HB2 H 2.76 . 2 246 43 ASN HB3 H 3.49 . 2 247 44 LEU H H 7.15 . 1 248 44 LEU HA H 4.22 . 1 249 44 LEU HB2 H 1.90 . 2 250 44 LEU HB3 H 2.18 . 2 251 45 LYS H H 7.79 . 1 252 45 LYS HA H 3.82 . 1 253 45 LYS HB2 H 1.78 . 2 254 45 LYS HB3 H 2.40 . 2 255 45 LYS HG2 H 1.45 . 1 256 45 LYS HG3 H 1.45 . 1 257 45 LYS HD2 H 1.52 . 1 258 45 LYS HD3 H 1.52 . 1 259 45 LYS HE2 H 2.74 . 1 260 45 LYS HE3 H 2.74 . 1 261 46 SER H H 7.56 . 1 262 46 SER HA H 4.78 . 1 263 46 SER HB2 H 3.77 . 2 264 46 SER HB3 H 4.21 . 2 265 47 ILE H H 8.69 . 1 266 47 ILE HA H 4.55 . 1 267 47 ILE HB H 2.11 . 1 268 47 ILE HG12 H 1.22 . 2 269 47 ILE HG13 H 0.81 . 2 270 47 ILE HG2 H 0.92 . 1 271 47 ILE HD1 H 0.70 . 1 272 48 MET H H 8.45 . 1 273 48 MET HA H 4.12 . 1 274 48 MET HB2 H 0.88 . 2 275 48 MET HB3 H 1.80 . 2 276 48 MET HG2 H 1.68 . 2 277 48 MET HG3 H 2.18 . 2 278 48 MET HE H 2.10 . 1 279 49 GLY H H 8.68 . 1 280 49 GLY HA2 H 4.07 . 2 281 49 GLY HA3 H 3.65 . 2 282 50 VAL H H 8.21 . 1 283 50 VAL HA H 4.15 . 1 284 50 VAL HB H 2.02 . 1 285 50 VAL HG1 H 0.83 . 2 286 50 VAL HG2 H 0.98 . 2 287 51 MET H H 7.53 . 1 288 51 MET HA H 4.30 . 1 289 51 MET HB2 H 1.93 . 2 290 51 MET HB3 H 2.05 . 2 291 51 MET HG2 H 2.52 . 2 292 51 MET HG3 H 2.55 . 2 293 51 MET HE H 2.06 . 1 294 52 SER H H 8.51 . 1 295 52 SER HA H 3.87 . 1 296 52 SER HB2 H 1.62 . 2 297 52 SER HB3 H 1.77 . 2 298 53 LEU H H 7.88 . 1 299 53 LEU HA H 4.27 . 1 300 53 LEU HB2 H 1.32 . 2 301 53 LEU HB3 H 1.38 . 2 302 53 LEU HG H 1.62 . 1 303 53 LEU HD1 H 0.77 . 2 304 53 LEU HD2 H 0.82 . 2 305 54 GLY H H 7.82 . 1 306 54 GLY HA2 H 4.06 . 2 307 54 GLY HA3 H 3.98 . 2 308 55 VAL H H 8.11 . 1 309 55 VAL HA H 2.75 . 1 310 55 VAL HB H 1.64 . 1 311 55 VAL HG1 H 0.44 . 2 312 55 VAL HG2 H 0.48 . 2 313 56 GLY H H 7.68 . 1 314 56 GLY HA2 H 4.43 . 2 315 56 GLY HA3 H 3.64 . 2 316 57 LYS H H 7.86 . 1 317 57 LYS HA H 3.64 . 1 318 57 LYS HB2 H 1.52 . 2 319 57 LYS HB3 H 2.16 . 2 320 57 LYS HG2 H 1.11 . 2 321 57 LYS HG3 H 1.90 . 2 322 57 LYS HD2 H 1.51 . 1 323 57 LYS HD3 H 1.51 . 1 324 57 LYS HE2 H 3.02 . 1 325 57 LYS HE3 H 3.02 . 1 326 58 ASP H H 8.78 . 1 327 58 ASP HA H 4.23 . 1 328 58 ASP HB2 H 2.87 . 2 329 58 ASP HB3 H 3.10 . 2 330 59 ALA H H 7.55 . 1 331 59 ALA HA H 4.33 . 1 332 59 ALA HB H 1.32 . 1 333 60 GLU H H 8.46 . 1 334 60 GLU HA H 5.25 . 1 335 60 GLU HB2 H 1.97 . 2 336 60 GLU HB3 H 2.12 . 2 337 60 GLU HG2 H 2.28 . 1 338 60 GLU HG3 H 2.28 . 1 339 61 ILE H H 8.85 . 1 340 61 ILE HA H 5.47 . 1 341 61 ILE HB H 1.95 . 1 342 61 ILE HG12 H 1.68 . 2 343 61 ILE HG13 H 0.99 . 2 344 61 ILE HG2 H 0.90 . 1 345 61 ILE HD1 H 0.63 . 1 346 62 THR H H 8.62 . 1 347 62 THR HA H 5.11 . 1 348 62 THR HB H 3.80 . 1 349 62 THR HG2 H 0.51 . 1 350 63 ILE H H 8.95 . 1 351 63 ILE HA H 5.13 . 1 352 63 ILE HB H 1.73 . 1 353 63 ILE HG12 H 1.51 . 2 354 63 ILE HG13 H 1.11 . 2 355 63 ILE HG2 H 0.77 . 1 356 63 ILE HD1 H 0.68 . 1 357 64 TYR H H 8.85 . 1 358 64 TYR HA H 5.18 . 1 359 64 TYR HB2 H 2.69 . 2 360 64 TYR HB3 H 3.03 . 2 361 64 TYR HD1 H 6.97 . 1 362 64 TYR HD2 H 6.97 . 1 363 64 TYR HE1 H 6.68 . 1 364 64 TYR HE2 H 6.68 . 1 365 65 ALA H H 9.34 . 1 366 65 ALA HA H 5.47 . 1 367 65 ALA HB H 1.16 . 1 368 66 ASP H H 8.84 . 1 369 66 ASP HA H 5.54 . 1 370 66 ASP HB2 H 2.52 . 2 371 66 ASP HB3 H 2.90 . 2 372 67 GLY H H 10.23 . 1 373 67 GLY HA2 H 4.81 . 2 374 67 GLY HA3 H 3.96 . 2 375 68 SER H H 7.14 . 1 376 68 SER HA H 3.76 . 1 377 68 SER HB2 H 3.64 . 1 378 68 SER HB3 H 3.64 . 1 379 69 ASP H H 8.06 . 1 380 69 ASP HA H 4.60 . 1 381 69 ASP HB2 H 2.87 . 2 382 69 ASP HB3 H 3.08 . 2 383 70 GLU H H 7.99 . 1 384 70 GLU HA H 4.15 . 1 385 70 GLU HB2 H 1.87 . 2 386 70 GLU HB3 H 2.57 . 2 387 70 GLU HG2 H 2.65 . 2 388 70 GLU HG3 H 2.75 . 2 389 71 SER H H 8.23 . 1 390 71 SER HA H 4.14 . 1 391 71 SER HB2 H 3.90 . 2 392 71 SER HB3 H 3.84 . 2 393 72 ASP H H 7.59 . 1 394 72 ASP HA H 4.28 . 1 395 72 ASP HB2 H 2.69 . 2 396 72 ASP HB3 H 2.72 . 2 397 73 ALA H H 8.28 . 1 398 73 ALA HA H 2.08 . 1 399 73 ALA HB H 0.69 . 1 400 74 ILE H H 7.58 . 1 401 74 ILE HA H 3.66 . 1 402 74 ILE HB H 1.77 . 1 403 74 ILE HG12 H 1.40 . 2 404 74 ILE HG13 H 1.24 . 2 405 74 ILE HG2 H 0.90 . 1 406 74 ILE HD1 H 0.61 . 1 407 75 GLN H H 7.29 . 1 408 75 GLN HA H 3.98 . 1 409 75 GLN HB2 H 2.35 . 2 410 75 GLN HB3 H 2.09 . 2 411 75 GLN HG2 H 2.40 . 2 412 75 GLN HG3 H 2.53 . 2 413 75 GLN HE21 H 7.08 . 2 414 75 GLN HE22 H 8.22 . 2 415 76 ALA H H 7.91 . 1 416 76 ALA HA H 4.18 . 1 417 76 ALA HB H 1.56 . 1 418 77 ILE H H 8.23 . 1 419 77 ILE HA H 3.58 . 1 420 77 ILE HB H 1.89 . 1 421 77 ILE HG12 H 0.96 . 2 422 77 ILE HG13 H 1.09 . 2 423 77 ILE HG2 H 0.67 . 1 424 77 ILE HD1 H 1.04 . 1 425 78 SER H H 8.54 . 1 426 78 SER HA H 4.07 . 1 427 78 SER HB2 H 4.19 . 1 428 78 SER HB3 H 4.19 . 1 429 79 ASP H H 7.97 . 1 430 79 ASP HA H 4.43 . 1 431 79 ASP HB2 H 2.68 . 2 432 79 ASP HB3 H 2.82 . 2 433 80 VAL H H 7.84 . 1 434 80 VAL HA H 3.80 . 1 435 80 VAL HB H 2.14 . 1 436 80 VAL HG1 H 0.92 . 2 437 80 VAL HG2 H 1.12 . 2 438 81 LEU H H 8.02 . 1 439 81 LEU HA H 3.68 . 1 440 81 LEU HB2 H 1.36 . 2 441 81 LEU HB3 H 1.70 . 2 442 81 LEU HG H 1.47 . 1 443 81 LEU HD1 H 0.18 . 2 444 81 LEU HD2 H 0.45 . 2 445 82 SER H H 7.44 . 1 446 82 SER HA H 4.35 . 1 447 82 SER HB2 H 3.92 . 1 448 82 SER HB3 H 3.92 . 1 449 83 LYS H H 8.78 . 1 450 83 LYS HA H 4.03 . 1 451 83 LYS HB2 H 1.88 . 2 452 83 LYS HB3 H 2.00 . 2 453 83 LYS HG2 H 1.54 . 1 454 83 LYS HG3 H 1.54 . 1 455 83 LYS HD2 H 1.66 . 1 456 83 LYS HD3 H 1.66 . 1 457 83 LYS HE2 H 2.97 . 1 458 83 LYS HE3 H 2.97 . 1 459 84 GLU H H 8.18 . 1 460 84 GLU HA H 4.28 . 1 461 84 GLU HB2 H 1.79 . 2 462 84 GLU HB3 H 2.35 . 2 463 84 GLU HG2 H 2.25 . 2 464 84 GLU HG3 H 2.51 . 2 465 85 GLY H H 7.52 . 1 466 85 GLY HA2 H 3.88 . 2 467 85 GLY HA3 H 3.76 . 2 468 86 LEU H H 8.08 . 1 469 86 LEU HA H 4.48 . 1 470 86 LEU HB2 H 1.95 . 2 471 86 LEU HB3 H 2.30 . 2 472 87 THR H H 7.33 . 1 473 87 THR HA H 4.89 . 1 474 87 THR HB H 4.56 . 1 475 87 THR HG2 H 1.03 . 1 stop_ save_