data_6254 #Corrected using PDB structure: 1TXEA # #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 5.66 4.63 # 5 S HA 5.58 4.84 # 18 P HA 4.07 5.00 # 55 V HA 2.86 3.63 # 61 I HA 5.48 4.67 # 73 A HA 2.03 2.88 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 72 D CB 30.18 41.42 # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 56 G C 171.46 176.77 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 47 I N 128.87 116.65 # 49 G N 108.28 120.75 # 54 G N 106.56 120.67 # #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 11.38 8.92 # 67 G H 10.38 8.03 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.06 -0.07 -0.62 -0.23 0.10 -0.00 # #bmr6254.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6254.str file): #HA CA CB CO N HN #N/A -0.34 -0.34 -0.23 +0.10 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.21 +/-0.19 +/-0.18 +/-0.40 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.844 0.962 0.993 0.743 0.728 0.522 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.162 0.963 0.844 0.816 1.845 0.320 # #*Note: CA and CB offsets differences were greater than 0.5ppm, # Please check for possible misassignment or deuterate effects ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for I14A mutant of histidine-containing phosphocarrier protein from Staphylococcus carnosus ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Moglich Andreas . . 2 Koch Brigitte . . 3 Hengstenberg Wolfgang . . 4 Brunner Eike . . 5 Kalbitzer "Hans Robert" . . stop_ _BMRB_accession_number 6254 _Entry_type bmr6254.str _Submission_date 2004-06-27 _Accession_date 2004-06-28 _Entry_origination author _NMR_STAR_version 2.1.1 _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' 482 '15N chemical shifts' 93 '13C chemical shifts' 269 stop_ save_ ############################# # Citation for this entry # ############################# save_citation _Saveframe_category entry_citation _Citation_title ; Solution structure of the active-centre mutant I14A of the histidine-containing phosphocarrier protein from Staphylococcus carnosus ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 15606769 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Moglich Andreas ? . 2 Koch Brigitte ? . 3 Gronwald W. . . 4 Hengstenberg Wolfgang ? . 5 Brunner Eike ? . 6 Kalbitzer "Hans Robert" ? . stop_ _Journal_abbreviation "Eur. J. Biochem." _Journal_volume 271 _Journal_issue "23-24" _Page_first 4815 _Page_last 4824 _Year 2004 loop_ _Keyword "NMR structure" "mutant protein" stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "HPr monomer" _Abbreviation_common HPr _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HPr $HPr_I14A_from_S._carnosus stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "not present" save_ ######################## # Monomeric polymers # ######################## save_HPr_I14A_from_S._carnosus _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "HPrI14A from S. carnosus" _Name_variant . _Abbreviation_common HPr _Mol_thiol_state "not present" ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; MEQQSYTIIDETGAHARPAT MLVQTASKFDSDIQLEYNGK KVNLKSIMGVMSLGVGKDAE ITIYADGSDEADAIQAITDV LSKEGLTE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 GLN 4 GLN 5 SER 6 TYR 7 THR 8 ILE 9 ILE 10 ASP 11 GLU 12 THR 13 GLY 14 ALA 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 ALA 72 ASP 73 ALA 74 ILE 75 GLN 76 ALA 77 ILE 78 THR 79 ASP 80 VAL 81 LEU 82 SER 83 LYS 84 GLU 85 GLY 86 LEU 87 THR 88 GLU stop_ _Sequence_homology_query_date 2005-09-22 _Sequence_homology_query_revised_last_date 2005-08-25 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 1TXE "A Chain A, Solution Structure Of TheActive-Centre Mutant Ile14ala Of TheHistidine-Containing Phosphocarrier Protein (Hpr) FromStaphylococcus Carnosus" 100.00 88 100 100 4e-42 PDB 1QR5 "A Chain A, Solution Structure Of HistidineContaining Protein (Hpr) From Staphylococcus Carnosus" 100.00 88 99 99 10e-42 EMBL CAA43175.1 "Histidine-containing protein (HPr)[Staphylococcus carnosus]" 100.00 88 99 99 10e-42 GenBank AAA26663.1 ptsH 191.30 46 100 100 10e-18 SWISS-PROT P23534 "PTHP_STACA Phosphocarrier protein HPr(Histidine-containing protein)" 100.00 88 99 99 10e-42 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HPr_I14A_from_S._carnosus "Staphylococcus carnosus" 1281 Bacteria . Staphylococcus carnosus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $HPr_I14A_from_S._carnosus "recombinant technology" "Escherichia coli" Escherichia coli . . 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 $HPr_I14A_from_S._carnosus 1.7 mM "[U-15N]" "potassium phosphate" 20 mM . "potassium chloride" 100 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HPr_I14A_from_S._carnosus 1.5 mM "[U-13C; U-15N]" "potassium phosphate" 20 mM . "potassium chloride" 100 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 save_ save_Bruker_DMX_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 save_ save_Bruker_DMX_800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 800 save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.14 . n/a temperature 298 . K stop_ save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 2D-TOCSY HCCH-TOCSY HCCH-TOCSY HSQC HNCA HNCO CBCA(CO)NH ; 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 protons ppm 0 direct internal ? ? ? ? DSS C 13 carbon ppm 0 indirect internal ? ? ? ? DSS N 15 nitrogen ppm 0 indirect internal ? ? ? ? stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_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 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 4.75 0.01 1 2 1 MET HB2 H 2.13 0.01 2 3 1 MET HB3 H 1.61 0.01 2 4 1 MET HG2 H 2.56 0.01 2 5 1 MET HG3 H 2.23 0.01 2 6 1 MET HE H 2.06 0.01 1 7 1 MET C C 172.17 0.05 1 8 1 MET CA C 54.61 0.05 1 9 1 MET CB C 33.44 0.05 1 10 2 GLU H H 9.37 0.01 1 11 2 GLU HA H 4.77 0.01 1 12 2 GLU HB2 H 1.61 0.01 2 13 2 GLU HB3 H 2.10 0.01 2 14 2 GLU HG2 H 2.33 0.01 2 15 2 GLU HG3 H 2.57 0.01 2 16 2 GLU C C 173.71 0.05 1 17 2 GLU CA C 54.36 0.05 1 18 2 GLU CB C 33.98 0.05 1 19 2 GLU N N 127.66 0.05 1 20 3 GLN H H 8.79 0.01 1 21 3 GLN HA H 5.72 0.01 1 22 3 GLN HB2 H 1.88 0.01 2 23 3 GLN HB3 H 1.48 0.01 2 24 3 GLN HG2 H 2.04 0.01 1 25 3 GLN HG3 H 2.04 0.01 1 26 3 GLN HE21 H 7.44 0.01 2 27 3 GLN HE22 H 6.79 0.01 2 28 3 GLN C C 174.00 0.05 1 29 3 GLN CA C 53.06 0.05 1 30 3 GLN CB C 34.35 0.05 1 31 3 GLN N N 118.84 0.05 1 32 3 GLN NE2 N 111.64 0.05 1 33 4 GLN H H 8.59 0.01 1 34 4 GLN HA H 4.32 0.01 1 35 4 GLN HB2 H 1.69 0.01 2 36 4 GLN HB3 H 1.93 0.01 2 37 4 GLN HG2 H 1.96 0.01 2 38 4 GLN HG3 H 2.60 0.01 2 39 4 GLN HE21 H 7.45 0.01 2 40 4 GLN HE22 H 6.69 0.01 2 41 4 GLN C C 172.77 0.05 1 42 4 GLN CA C 55.09 0.05 1 43 4 GLN CB C 32.54 0.05 1 44 4 GLN N N 121.70 0.05 1 45 4 GLN NE2 N 112.85 0.05 1 46 5 SER H H 8.22 0.01 1 47 5 SER HA H 5.64 0.01 1 48 5 SER HB2 H 3.96 0.01 2 49 5 SER HB3 H 3.54 0.01 2 50 5 SER C C 172.52 0.05 1 51 5 SER CA C 57.20 0.05 1 52 5 SER CB C 64.78 0.05 1 53 5 SER N N 120.74 0.05 1 54 6 TYR H H 9.01 0.01 1 55 6 TYR HA H 4.87 0.01 1 56 6 TYR HB2 H 2.96 0.01 2 57 6 TYR HB3 H 2.31 0.01 2 58 6 TYR HD1 H 6.86 0.01 1 59 6 TYR HD2 H 6.86 0.01 1 60 6 TYR HE1 H 6.56 0.01 1 61 6 TYR HE2 H 6.56 0.01 1 62 6 TYR C C 174.57 0.05 1 63 6 TYR CA C 56.07 0.05 1 64 6 TYR CB C 42.58 0.05 1 65 6 TYR N N 119.57 0.05 1 66 7 THR H H 8.59 0.01 1 67 7 THR HA H 5.17 0.01 1 68 7 THR HB H 3.90 0.01 1 69 7 THR HG2 H 1.08 0.01 1 70 7 THR C C 173.94 0.05 1 71 7 THR CA C 61.35 0.05 1 72 7 THR CB C 69.58 0.05 1 73 7 THR CG2 C 20.36 0.05 1 74 7 THR N N 118.54 0.05 1 75 8 ILE H H 9.06 0.01 1 76 8 ILE HA H 4.67 0.01 1 77 8 ILE HB H 2.28 0.01 1 78 8 ILE HG12 H 1.54 0.01 2 79 8 ILE HG13 H 1.15 0.01 2 80 8 ILE HG2 H 0.88 0.01 1 81 8 ILE HD1 H 0.54 0.01 1 82 8 ILE C C 177.15 0.05 1 83 8 ILE CA C 57.67 0.05 1 84 8 ILE CB C 35.91 0.05 1 85 8 ILE CD1 C 7.96 0.05 1 86 8 ILE N N 128.31 0.05 1 87 9 ILE H H 8.66 0.01 1 88 9 ILE HA H 4.62 0.01 1 89 9 ILE HB H 2.12 0.01 1 90 9 ILE HG12 H 1.25 0.01 2 91 9 ILE HG13 H 0.94 0.01 2 92 9 ILE HG2 H 0.87 0.01 1 93 9 ILE HD1 H 0.74 0.01 1 94 9 ILE C C 175.25 0.05 1 95 9 ILE CA C 60.44 0.05 1 96 9 ILE CB C 39.12 0.05 1 97 9 ILE CG1 C 17.56 0.05 1 98 9 ILE N N 121.74 0.05 1 99 10 ASP H H 7.32 0.01 1 100 10 ASP HA H 4.65 0.01 1 101 10 ASP HB2 H 2.67 0.01 2 102 10 ASP HB3 H 2.64 0.01 2 103 10 ASP C C 174.88 0.05 1 104 10 ASP CA C 53.35 0.05 1 105 10 ASP CB C 43.61 0.05 1 106 10 ASP N N 121.77 0.05 1 107 11 GLU H H 8.93 0.01 1 108 11 GLU HA H 4.77 0.01 1 109 11 GLU HB2 H 1.95 0.01 2 110 11 GLU HB3 H 2.07 0.01 2 111 11 GLU HG2 H 2.30 0.01 1 112 11 GLU HG3 H 2.30 0.01 1 113 11 GLU C C 176.93 0.05 1 114 11 GLU CA C 56.68 0.05 1 115 11 GLU CB C 30.59 0.05 1 116 11 GLU N N 122.37 0.05 1 117 12 THR H H 8.47 0.01 1 118 12 THR HA H 4.52 0.01 1 119 12 THR HB H 3.96 0.01 1 120 12 THR HG2 H 1.23 0.01 1 121 12 THR C C 175.53 0.05 1 122 12 THR CA C 62.64 0.05 1 123 12 THR CB C 69.12 0.05 1 124 12 THR N N 113.50 0.05 1 125 13 GLY H H 8.47 0.01 1 126 13 GLY HA2 H 3.80 0.01 1 127 13 GLY HA3 H 3.80 0.01 1 128 13 GLY C C 176.11 0.05 1 129 13 GLY CA C 45.33 0.05 1 130 13 GLY N N 110.37 0.05 1 131 14 ALA H H 8.04 0.01 1 132 14 ALA HA H 4.21 0.01 1 133 14 ALA HB H 1.25 0.01 1 134 14 ALA C C 177.67 0.05 1 135 14 ALA CA C 52.19 0.05 1 136 14 ALA CB C 19.23 0.05 1 137 14 ALA N N 123.06 0.05 1 138 15 HIS H H 8.16 0.01 1 139 15 HIS HA H 4.41 0.01 1 140 15 HIS HB2 H 3.26 0.01 2 141 15 HIS HB3 H 3.20 0.01 2 142 15 HIS HD1 H 7.21 0.01 1 143 15 HIS HE1 H 8.62 0.01 1 144 15 HIS C C 176.19 0.05 1 145 15 HIS CA C 55.60 0.05 1 146 15 HIS CB C 30.59 0.05 1 147 15 HIS N N 120.42 0.05 1 148 16 ALA H H 8.08 0.01 1 149 16 ALA HA H 4.37 0.01 1 150 16 ALA HB H 1.43 0.01 1 151 16 ALA C C 177.71 0.05 1 152 16 ALA CA C 53.12 0.05 1 153 16 ALA CB C 19.29 0.05 1 154 16 ALA N N 119.98 0.05 1 155 17 ARG H H 8.65 0.01 1 156 17 ARG HA H 4.14 0.01 1 157 17 ARG HB2 H 2.44 0.01 1 158 17 ARG CA C 58.68 0.05 1 159 17 ARG N N 119.98 0.05 1 160 18 PRO HA H 4.13 0.01 1 161 18 PRO HB2 H 2.15 0.01 2 162 18 PRO HB3 H 1.74 0.01 2 163 18 PRO HG2 H 2.03 0.01 1 164 18 PRO HD2 H 4.05 0.01 2 165 18 PRO HD3 H 3.69 0.01 2 166 18 PRO C C 177.69 0.05 1 167 18 PRO CA C 65.71 0.05 1 168 18 PRO CB C 31.31 0.05 1 169 19 ALA H H 7.99 0.01 1 170 19 ALA HA H 3.86 0.01 1 171 19 ALA HB H 1.35 0.01 1 172 19 ALA C C 178.41 0.05 1 173 19 ALA CA C 55.08 0.05 1 174 19 ALA CB C 19.10 0.05 1 175 19 ALA N N 118.34 0.05 1 176 20 THR H H 7.84 0.01 1 177 20 THR HA H 3.81 0.01 1 178 20 THR HB H 4.32 0.01 1 179 20 THR HG2 H 1.24 0.01 1 180 20 THR C C 176.64 0.05 1 181 20 THR CA C 66.29 0.05 1 182 20 THR CB C 68.10 0.05 1 183 20 THR N N 112.31 0.05 1 184 21 MET H H 8.04 0.01 1 185 21 MET HA H 4.37 0.01 1 186 21 MET HB2 H 2.11 0.01 1 187 21 MET HB3 H 1.91 0.01 1 188 21 MET HG2 H 2.54 0.01 2 189 21 MET HG3 H 2.48 0.01 2 190 21 MET HE H 2.10 0.01 1 191 21 MET C C 179.35 0.05 1 192 21 MET CA C 56.93 0.05 1 193 21 MET CB C 31.59 0.05 1 194 21 MET N N 120.40 0.05 1 195 22 LEU H H 8.26 0.01 1 196 22 LEU HA H 3.96 0.01 1 197 22 LEU HB2 H 2.14 0.01 2 198 22 LEU HB3 H 1.75 0.01 2 199 22 LEU HG H 1.63 0.01 1 200 22 LEU HD1 H 0.88 0.01 1 201 22 LEU HD2 H 0.70 0.01 1 202 22 LEU C C 177.85 0.05 1 203 22 LEU CA C 58.09 0.05 1 204 22 LEU CB C 42.09 0.05 1 205 22 LEU N N 123.37 0.05 1 206 23 VAL H H 8.04 0.01 1 207 23 VAL HA H 4.14 0.01 1 208 23 VAL HB H 2.09 0.01 1 209 23 VAL HG1 H 1.10 0.01 1 210 23 VAL HG2 H 0.88 0.01 1 211 23 VAL C C 179.68 0.05 1 212 23 VAL CA C 64.99 0.05 1 213 23 VAL CB C 32.10 0.05 1 214 23 VAL N N 120.36 0.05 1 215 24 GLN H H 8.50 0.01 1 216 24 GLN HA H 4.04 0.01 1 217 24 GLN HB2 H 2.25 0.01 2 218 24 GLN HB3 H 2.14 0.01 2 219 24 GLN HG2 H 2.55 0.01 2 220 24 GLN HG3 H 2.41 0.01 2 221 24 GLN HE21 H 7.44 0.01 2 222 24 GLN HE22 H 6.81 0.01 2 223 24 GLN C C 178.79 0.05 1 224 24 GLN CA C 58.78 0.05 1 225 24 GLN CB C 28.61 0.05 1 226 24 GLN N N 120.21 0.05 1 227 24 GLN NE2 N 111.02 0.05 1 228 25 THR H H 7.87 0.01 1 229 25 THR HA H 4.33 0.01 1 230 25 THR HB H 3.95 0.01 1 231 25 THR HG2 H 1.26 0.01 1 232 25 THR C C 175.23 0.05 1 233 25 THR CA C 66.99 0.05 1 234 25 THR CB C 68.11 0.05 1 235 25 THR CG2 C 20.36 0.05 1 236 25 THR N N 116.05 0.05 1 237 26 ALA H H 8.53 0.01 1 238 26 ALA HA H 4.00 0.01 1 239 26 ALA HB H 1.38 0.01 1 240 26 ALA C C 178.20 0.05 1 241 26 ALA CA C 55.06 0.05 1 242 26 ALA CB C 19.10 0.05 1 243 26 ALA N N 122.10 0.05 1 244 27 SER H H 8.03 0.01 1 245 27 SER HA H 4.13 0.01 1 246 27 SER HB2 H 4.07 0.01 1 247 27 SER HB3 H 4.07 0.01 1 248 27 SER C C 173.86 0.05 1 249 27 SER CA C 60.84 0.05 1 250 27 SER CB C 63.10 0.05 1 251 27 SER N N 107.73 0.05 1 252 28 LYS H H 7.38 0.01 1 253 28 LYS HA H 4.04 0.01 1 254 28 LYS HB2 H 1.67 0.01 1 255 28 LYS HG2 H 1.50 0.01 2 256 28 LYS HG3 H 1.41 0.01 2 257 28 LYS HD2 H 1.29 0.01 2 258 28 LYS HD3 H 0.88 0.01 2 259 28 LYS HE2 H 2.89 0.01 1 260 28 LYS C C 175.65 0.05 1 261 28 LYS CA C 56.70 0.05 1 262 28 LYS CB C 32.35 0.05 1 263 28 LYS N N 119.59 0.05 1 264 29 PHE H H 7.47 0.01 1 265 29 PHE HA H 4.54 0.01 1 266 29 PHE HB2 H 3.46 0.01 2 267 29 PHE HB3 H 2.77 0.01 2 268 29 PHE HD1 H 7.40 0.01 1 269 29 PHE HD2 H 7.40 0.01 1 270 29 PHE HE1 H 7.20 0.01 1 271 29 PHE HE2 H 7.20 0.01 1 272 29 PHE HZ H 7.11 0.01 1 273 29 PHE C C 174.47 0.05 1 274 29 PHE CA C 58.07 0.05 1 275 29 PHE CB C 40.56 0.05 1 276 29 PHE N N 118.04 0.05 1 277 30 ASP H H 11.39 0.01 1 278 30 ASP HA H 4.53 0.01 1 279 30 ASP HB2 H 2.68 0.01 2 280 30 ASP HB3 H 2.63 0.01 2 281 30 ASP C C 178.52 0.05 1 282 30 ASP CA C 55.75 0.05 1 283 30 ASP CB C 41.83 0.05 1 284 30 ASP N N 125.80 0.05 1 285 31 SER H H 9.22 0.01 1 286 31 SER HA H 4.32 0.01 1 287 31 SER HB2 H 3.50 0.01 2 288 31 SER HB3 H 3.31 0.01 2 289 31 SER HG H 5.64 0.01 1 290 31 SER C C 172.22 0.05 1 291 31 SER CA C 61.08 0.05 1 292 31 SER CB C 65.12 0.05 1 293 31 SER N N 116.88 0.05 1 294 32 ASP H H 8.20 0.01 1 295 32 ASP HA H 4.68 0.01 1 296 32 ASP HB2 H 2.81 0.01 1 297 32 ASP HB3 H 2.81 0.01 1 298 32 ASP C C 176.44 0.05 1 299 32 ASP CA C 53.73 0.05 1 300 32 ASP CB C 42.10 0.05 1 301 32 ASP N N 122.73 0.05 1 302 33 ILE H H 9.25 0.01 1 303 33 ILE HA H 5.45 0.01 1 304 33 ILE HB H 1.49 0.01 1 305 33 ILE HG12 H 1.70 0.01 1 306 33 ILE HG2 H 0.81 0.01 1 307 33 ILE HD1 H 0.63 0.01 1 308 33 ILE C C 174.61 0.05 1 309 33 ILE CA C 59.82 0.05 1 310 33 ILE CB C 40.57 0.05 1 311 33 ILE CG1 C 25.96 0.05 1 312 33 ILE N N 128.55 0.05 1 313 34 GLN H H 9.16 0.01 1 314 34 GLN HA H 5.37 0.01 1 315 34 GLN HB2 H 2.06 0.01 2 316 34 GLN HB3 H 1.80 0.01 2 317 34 GLN HG2 H 2.34 0.01 2 318 34 GLN HG3 H 2.16 0.01 2 319 34 GLN HE21 H 7.93 0.01 2 320 34 GLN HE22 H 6.39 0.01 2 321 34 GLN C C 173.60 0.05 1 322 34 GLN CA C 53.47 0.05 1 323 34 GLN CB C 33.55 0.05 1 324 34 GLN N N 125.16 0.05 1 325 34 GLN NE2 N 111.46 0.05 1 326 35 LEU H H 9.21 0.01 1 327 35 LEU HA H 5.19 0.01 1 328 35 LEU HB2 H 2.06 0.01 2 329 35 LEU HB3 H 1.62 0.01 2 330 35 LEU HG H 1.56 0.01 1 331 35 LEU HD1 H 0.86 0.01 1 332 35 LEU HD2 H 0.82 0.01 1 333 35 LEU C C 173.16 0.05 1 334 35 LEU CA C 53.47 0.05 1 335 35 LEU CB C 45.69 0.05 1 336 35 LEU N N 124.33 0.05 1 337 36 GLU H H 9.93 0.01 1 338 36 GLU HA H 5.79 0.01 1 339 36 GLU HB2 H 2.44 0.01 2 340 36 GLU HB3 H 1.90 0.01 2 341 36 GLU HG2 H 2.18 0.01 2 342 36 GLU HG3 H 2.01 0.01 2 343 36 GLU C C 174.55 0.05 1 344 36 GLU CA C 53.63 0.05 1 345 36 GLU CB C 35.12 0.05 1 346 36 GLU N N 128.60 0.05 1 347 37 TYR H H 8.90 0.01 1 348 37 TYR HA H 5.13 0.01 1 349 37 TYR HB2 H 3.15 0.01 2 350 37 TYR HB3 H 2.71 0.01 2 351 37 TYR HD1 H 7.26 0.01 1 352 37 TYR HD2 H 7.26 0.01 1 353 37 TYR HE1 H 6.97 0.01 1 354 37 TYR HE2 H 6.97 0.01 1 355 37 TYR C C 174.49 0.05 1 356 37 TYR CA C 55.76 0.05 1 357 37 TYR CB C 41.91 0.05 1 358 37 TYR N N 125.82 0.05 1 359 38 ASN H H 9.43 0.01 1 360 38 ASN HA H 4.17 0.01 1 361 38 ASN HB2 H 2.81 0.01 2 362 38 ASN HB3 H 1.64 0.01 2 363 38 ASN HD21 H 7.17 0.01 1 364 38 ASN HD22 H 6.61 0.01 1 365 38 ASN C C 175.14 0.05 1 366 38 ASN CA C 52.77 0.05 1 367 38 ASN CB C 36.75 0.05 1 368 38 ASN N N 129.19 0.05 1 369 38 ASN ND2 N 110.47 0.05 1 370 39 GLY H H 8.80 0.01 1 371 39 GLY HA2 H 4.10 0.01 2 372 39 GLY HA3 H 3.70 0.01 2 373 39 GLY C C 173.52 0.05 1 374 39 GLY CA C 45.16 0.05 1 375 39 GLY N N 103.51 0.05 1 376 40 LYS H H 7.83 0.01 1 377 40 LYS HA H 4.63 0.01 1 378 40 LYS HB2 H 1.88 0.01 2 379 40 LYS HB3 H 1.74 0.01 2 380 40 LYS HG2 H 1.47 0.01 2 381 40 LYS HG3 H 1.35 0.01 2 382 40 LYS HD2 H 1.24 0.01 2 383 40 LYS HD3 H 1.14 0.01 2 384 40 LYS HE2 H 2.96 0.01 2 385 40 LYS HE3 H 3.02 0.01 2 386 40 LYS C C 173.95 0.05 1 387 40 LYS CA C 54.65 0.05 1 388 40 LYS CB C 34.95 0.05 1 389 40 LYS N N 122.67 0.05 1 390 41 LYS H H 8.39 0.01 1 391 41 LYS HA H 5.66 0.01 1 392 41 LYS HB2 H 1.75 0.01 2 393 41 LYS HB3 H 1.59 0.01 2 394 41 LYS HG2 H 1.45 0.01 2 395 41 LYS HG3 H 1.39 0.01 2 396 41 LYS HD2 H 1.25 0.01 2 397 41 LYS HE2 H 2.60 0.01 2 398 41 LYS HE3 H 2.55 0.01 2 399 41 LYS C C 176.48 0.05 1 400 41 LYS CA C 54.76 0.05 1 401 41 LYS CB C 35.57 0.05 1 402 41 LYS N N 122.33 0.05 1 403 42 VAL H H 9.13 0.01 1 404 42 VAL HA H 4.75 0.01 1 405 42 VAL HB H 2.15 0.01 1 406 42 VAL HG1 H 0.90 0.01 1 407 42 VAL HG2 H 0.81 0.01 1 408 42 VAL C C 173.72 0.05 1 409 42 VAL CA C 58.22 0.05 1 410 42 VAL CB C 36.12 0.05 1 411 42 VAL N N 116.94 0.05 1 412 43 ASN H H 8.50 0.01 1 413 43 ASN HA H 4.67 0.01 1 414 43 ASN HB2 H 3.02 0.01 2 415 43 ASN HB3 H 2.56 0.01 2 416 43 ASN HD21 H 7.73 0.01 2 417 43 ASN HD22 H 7.10 0.01 2 418 43 ASN C C 176.23 0.05 1 419 43 ASN CA C 52.62 0.05 1 420 43 ASN CB C 38.57 0.05 1 421 43 ASN N N 120.98 0.05 1 422 43 ASN ND2 N 111.58 0.05 1 423 44 LEU H H 9.02 0.01 1 424 44 LEU HA H 4.09 0.01 1 425 44 LEU HB2 H 1.50 0.01 2 426 44 LEU HB3 H 1.11 0.01 2 427 44 LEU HG H 1.92 0.01 1 428 44 LEU HD1 H 0.98 0.01 1 429 44 LEU HD2 H 0.86 0.01 1 430 44 LEU C C 173.51 0.05 1 431 44 LEU CA C 54.48 0.05 1 432 44 LEU CB C 43.07 0.05 1 433 44 LEU N N 129.55 0.05 1 434 45 LYS H H 7.96 0.01 1 435 45 LYS HA H 4.28 0.01 1 436 45 LYS HB2 H 2.18 0.01 2 437 45 LYS HB3 H 1.71 0.01 2 438 45 LYS HG2 H 1.43 0.01 2 439 45 LYS HD2 H 0.97 0.01 2 440 45 LYS HD3 H 0.88 0.01 2 441 45 LYS HE2 H 3.35 0.01 2 442 45 LYS HE3 H 3.00 0.01 2 443 45 LYS C C 176.07 0.05 1 444 45 LYS CA C 55.77 0.05 1 445 45 LYS CB C 32.24 0.05 1 446 45 LYS N N 110.75 0.05 1 447 46 SER H H 7.57 0.01 1 448 46 SER HA H 4.81 0.01 1 449 46 SER HB2 H 4.27 0.01 2 450 46 SER HB3 H 3.81 0.01 2 451 46 SER C C 174.20 0.05 1 452 46 SER CA C 54.77 0.05 1 453 46 SER CB C 63.62 0.05 1 454 46 SER N N 114.15 0.05 1 455 47 ILE H H 8.99 0.01 1 456 47 ILE HA H 4.11 0.01 1 457 47 ILE HB H 2.30 0.01 1 458 47 ILE HG12 H 1.42 0.01 1 459 47 ILE HG13 H 1.05 0.01 1 460 47 ILE HG2 H 0.88 0.01 1 461 47 ILE HD1 H 0.92 0.01 1 462 47 ILE C C 176.15 0.05 1 463 47 ILE CA C 62.30 0.05 1 464 47 ILE CB C 38.09 0.05 1 465 47 ILE N N 128.87 0.05 1 466 48 MET H H 8.35 0.01 1 467 48 MET HA H 4.26 0.01 1 468 48 MET HB2 H 2.07 0.01 2 469 48 MET HB3 H 1.95 0.01 2 470 48 MET HG2 H 2.71 0.01 2 471 48 MET HG3 H 2.59 0.01 2 472 48 MET HE H 1.98 0.01 1 473 48 MET C C 179.41 0.05 1 474 48 MET CA C 57.91 0.05 1 475 48 MET CB C 31.87 0.05 1 476 48 MET N N 120.53 0.05 1 477 49 GLY H H 8.18 0.01 1 478 49 GLY HA2 H 3.88 0.01 1 479 49 GLY HA3 H 3.88 0.01 1 480 49 GLY C C 176.26 0.05 1 481 49 GLY CA C 46.55 0.05 1 482 49 GLY N N 108.28 0.05 1 483 50 VAL H H 8.27 0.01 1 484 50 VAL HA H 3.57 0.01 1 485 50 VAL HB H 2.04 0.01 1 486 50 VAL HG1 H 1.09 0.01 1 487 50 VAL HG2 H 0.81 0.01 1 488 50 VAL C C 178.61 0.05 1 489 50 VAL CA C 66.25 0.05 1 490 50 VAL N N 122.92 0.05 1 491 51 MET H H 8.56 0.01 1 492 51 MET HA H 4.31 0.01 1 493 51 MET HB2 H 2.21 0.01 1 494 51 MET HG2 H 2.77 0.01 2 495 51 MET HG3 H 2.62 0.01 2 496 51 MET HE H 2.13 0.01 1 497 51 MET C C 178.14 0.05 1 498 51 MET CA C 57.22 0.05 1 499 51 MET CB C 31.60 0.05 1 500 51 MET N N 118.17 0.05 1 501 52 SER H H 7.78 0.01 1 502 52 SER HA H 4.39 0.01 1 503 52 SER HB2 H 4.09 0.01 2 504 52 SER HB3 H 3.69 0.01 2 505 52 SER C C 174.96 0.05 1 506 52 SER CA C 59.80 0.05 1 507 52 SER CB C 63.12 0.05 1 508 52 SER N N 113.91 0.05 1 509 53 LEU H H 7.34 0.01 1 510 53 LEU HA H 4.29 0.01 1 511 53 LEU HB2 H 1.96 0.01 2 512 53 LEU HB3 H 1.62 0.01 2 513 53 LEU HG H 0.87 0.01 1 514 53 LEU HD1 H 0.98 0.01 1 515 53 LEU HD2 H 0.79 0.01 1 516 53 LEU C C 177.65 0.05 1 517 53 LEU CA C 55.77 0.05 1 518 53 LEU CB C 43.65 0.05 1 519 53 LEU N N 121.22 0.05 1 520 54 GLY H H 7.69 0.01 1 521 54 GLY HA2 H 3.81 0.01 2 522 54 GLY HA3 H 4.76 0.01 2 523 54 GLY C C 174.84 0.05 1 524 54 GLY CA C 46.71 0.05 1 525 54 GLY N N 106.56 0.05 1 526 55 VAL H H 8.15 0.01 1 527 55 VAL HA H 2.93 0.01 1 528 55 VAL HB H 1.73 0.01 1 529 55 VAL HG1 H 0.47 0.01 1 530 55 VAL HG2 H 0.53 0.01 1 531 55 VAL C C 175.56 0.05 1 532 55 VAL CA C 63.53 0.05 1 533 55 VAL CB C 31.58 0.05 1 534 55 VAL N N 119.66 0.05 1 535 56 GLY H H 7.39 0.01 1 536 56 GLY HA2 H 4.35 0.01 2 537 56 GLY HA3 H 3.76 0.01 2 538 56 GLY C C 171.46 0.05 1 539 56 GLY CA C 43.69 0.05 1 540 56 GLY N N 116.06 0.05 1 541 57 LYS H H 8.23 0.01 1 542 57 LYS HA H 3.62 0.01 1 543 57 LYS HB2 H 1.69 0.01 2 544 57 LYS HB3 H 1.42 0.01 2 545 57 LYS HG2 H 1.24 0.01 2 546 57 LYS HG3 H 0.89 0.01 2 547 57 LYS HD2 H 2.09 0.01 2 548 57 LYS HD3 H 2.01 0.01 2 549 57 LYS HE2 H 3.75 0.01 2 550 57 LYS HE3 H 3.07 0.01 2 551 57 LYS C C 176.76 0.05 1 552 57 LYS CA C 58.24 0.05 1 553 57 LYS CB C 32.92 0.05 1 554 57 LYS N N 119.84 0.05 1 555 58 ASP H H 8.78 0.01 1 556 58 ASP HA H 4.36 0.01 1 557 58 ASP HB2 H 3.14 0.01 2 558 58 ASP HB3 H 2.92 0.01 2 559 58 ASP C C 174.90 0.05 1 560 58 ASP CA C 56.24 0.05 1 561 58 ASP CB C 39.12 0.05 1 562 58 ASP N N 120.80 0.05 1 563 59 ALA H H 7.95 0.01 1 564 59 ALA HA H 4.44 0.01 1 565 59 ALA HB H 1.35 0.01 1 566 59 ALA C C 175.80 0.05 1 567 59 ALA CA C 52.46 0.05 1 568 59 ALA CB C 21.62 0.05 1 569 59 ALA N N 122.86 0.05 1 570 60 GLU H H 8.49 0.01 1 571 60 GLU HA H 5.31 0.01 1 572 60 GLU HB2 H 2.16 0.01 2 573 60 GLU HB3 H 2.06 0.01 2 574 60 GLU HG2 H 2.36 0.01 2 575 60 GLU HG3 H 2.27 0.01 2 576 60 GLU C C 176.40 0.05 1 577 60 GLU CA C 54.91 0.05 1 578 60 GLU CB C 30.70 0.05 1 579 60 GLU N N 122.32 0.05 1 580 61 ILE H H 8.94 0.01 1 581 61 ILE HA H 5.54 0.01 1 582 61 ILE HB H 1.96 0.01 1 583 61 ILE HG12 H 1.69 0.01 1 584 61 ILE HG13 H 1.09 0.01 1 585 61 ILE HG2 H 0.88 0.01 1 586 61 ILE HD1 H 0.66 0.01 1 587 61 ILE C C 175.41 0.05 1 588 61 ILE CA C 58.69 0.05 1 589 61 ILE CB C 41.59 0.05 1 590 61 ILE CD1 C 17.56 0.05 1 591 61 ILE N N 117.42 0.05 1 592 62 THR H H 8.68 0.01 1 593 62 THR HA H 5.09 0.01 1 594 62 THR HB H 3.85 0.01 1 595 62 THR HG2 H 0.54 0.01 1 596 62 THR C C 171.76 0.05 1 597 62 THR CA C 61.94 0.05 1 598 62 THR CB C 71.07 0.05 1 599 62 THR CG2 C 20.36 0.05 1 600 62 THR N N 118.10 0.05 1 601 63 ILE H H 9.08 0.01 1 602 63 ILE HA H 5.18 0.01 1 603 63 ILE HB H 1.80 0.01 1 604 63 ILE HG12 H 1.67 0.01 1 605 63 ILE HG13 H 1.15 0.01 1 606 63 ILE HG2 H 0.81 0.01 1 607 63 ILE HD1 H 0.53 0.01 1 608 63 ILE C C 172.79 0.05 1 609 63 ILE CA C 58.92 0.05 1 610 63 ILE CB C 40.08 0.05 1 611 63 ILE CG1 C 28.26 0.05 1 612 63 ILE N N 127.21 0.05 1 613 64 TYR H H 8.90 0.01 1 614 64 TYR HA H 5.16 0.01 1 615 64 TYR HB2 H 3.06 0.01 2 616 64 TYR HB3 H 2.73 0.01 2 617 64 TYR HD1 H 7.01 0.01 1 618 64 TYR HD2 H 7.01 0.01 1 619 64 TYR HE1 H 6.71 0.01 1 620 64 TYR HE2 H 6.71 0.01 1 621 64 TYR C C 174.76 0.05 1 622 64 TYR CA C 55.37 0.05 1 623 64 TYR CB C 41.28 0.05 1 624 64 TYR N N 123.77 0.05 1 625 65 ALA H H 9.51 0.01 1 626 65 ALA HA H 5.51 0.01 1 627 65 ALA HB H 1.19 0.01 1 628 65 ALA C C 174.47 0.05 1 629 65 ALA CA C 49.87 0.05 1 630 65 ALA CB C 23.58 0.05 1 631 65 ALA N N 124.84 0.05 1 632 66 ASP H H 8.95 0.01 1 633 66 ASP HA H 5.59 0.01 1 634 66 ASP HB2 H 2.96 0.01 2 635 66 ASP HB3 H 2.55 0.01 2 636 66 ASP C C 175.14 0.05 1 637 66 ASP CA C 51.74 0.05 1 638 66 ASP CB C 44.82 0.05 1 639 66 ASP N N 122.61 0.05 1 640 67 GLY H H 10.38 0.01 1 641 67 GLY HA2 H 4.85 0.01 2 642 67 GLY HA3 H 4.00 0.01 2 643 67 GLY C C 175.15 0.05 1 644 67 GLY CA C 45.72 0.05 1 645 67 GLY N N 118.53 0.05 1 646 68 SER H H 9.05 0.01 1 647 68 SER HA H 4.65 0.01 1 648 68 SER HB2 H 4.14 0.01 1 649 68 SER C C 175.58 0.05 1 650 68 SER CA C 60.94 0.05 1 651 68 SER CB C 62.10 0.05 1 652 68 SER N N 115.49 0.05 1 653 69 ASP H H 7.54 0.01 1 654 69 ASP HA H 5.14 0.01 1 655 69 ASP HB2 H 3.53 0.01 2 656 69 ASP HB3 H 2.82 0.01 2 657 69 ASP C C 176.58 0.05 1 658 69 ASP CA C 51.05 0.05 1 659 69 ASP CB C 40.07 0.05 1 660 69 ASP N N 118.57 0.05 1 661 70 GLU H H 7.17 0.01 1 662 70 GLU HA H 3.77 0.01 1 663 70 GLU HB2 H 2.41 0.01 2 664 70 GLU HB3 H 1.77 0.01 2 665 70 GLU HG2 H 2.79 0.01 2 666 70 GLU HG3 H 2.21 0.01 2 667 70 GLU C C 176.25 0.05 1 668 70 GLU CA C 59.10 0.05 1 669 70 GLU CB C 28.10 0.05 1 670 70 GLU N N 118.65 0.05 1 671 71 ALA H H 8.29 0.01 1 672 71 ALA HA H 4.07 0.01 1 673 71 ALA HB H 1.46 0.01 1 674 71 ALA C C 180.45 0.05 1 675 71 ALA CA C 54.80 0.05 1 676 71 ALA CB C 18.59 0.05 1 677 71 ALA N N 122.70 0.05 1 678 72 ASP H H 7.65 0.01 1 679 72 ASP HA H 4.29 0.01 1 680 72 ASP HB2 H 2.79 0.01 2 681 72 ASP HB3 H 2.31 0.01 2 682 72 ASP C C 178.14 0.05 1 683 72 ASP CA C 56.06 0.05 1 684 72 ASP CB C 30.46 0.05 1 685 72 ASP N N 119.83 0.05 1 686 73 ALA H H 8.31 0.01 1 687 73 ALA HA H 2.09 0.01 1 688 73 ALA HB H 0.73 0.01 1 689 73 ALA C C 178.57 0.05 1 690 73 ALA CA C 53.60 0.05 1 691 73 ALA CB C 18.62 0.05 1 692 73 ALA N N 124.09 0.05 1 693 74 ILE H H 7.51 0.01 1 694 74 ILE HA H 3.69 0.01 1 695 74 ILE HB H 1.86 0.01 1 696 74 ILE HG12 H 1.52 0.01 1 697 74 ILE HG13 H 1.25 0.01 1 698 74 ILE HG2 H 0.90 0.01 1 699 74 ILE HD1 H 0.61 0.01 1 700 74 ILE C C 177.97 0.05 1 701 74 ILE CA C 61.10 0.05 1 702 74 ILE CB C 36.37 0.05 1 703 74 ILE CG1 C 23.76 0.05 1 704 74 ILE CD1 C 22.66 0.05 1 705 74 ILE N N 115.72 0.05 1 706 75 GLN H H 7.42 0.01 1 707 75 GLN HA H 3.97 0.01 1 708 75 GLN HB2 H 1.75 0.01 2 709 75 GLN HB3 H 1.64 0.01 2 710 75 GLN HG2 H 2.44 0.01 2 711 75 GLN HG3 H 2.15 0.01 2 712 75 GLN HE21 H 7.71 0.01 2 713 75 GLN HE22 H 6.95 0.01 2 714 75 GLN C C 177.51 0.05 1 715 75 GLN CA C 58.58 0.05 1 716 75 GLN CB C 28.72 0.05 1 717 75 GLN N N 120.73 0.05 1 718 75 GLN NE2 N 114.65 0.05 1 719 76 ALA H H 7.98 0.01 1 720 76 ALA HA H 4.22 0.01 1 721 76 ALA HB H 1.62 0.01 1 722 76 ALA C C 180.74 0.05 1 723 76 ALA CA C 54.50 0.05 1 724 76 ALA CB C 19.91 0.05 1 725 76 ALA N N 121.51 0.05 1 726 77 ILE H H 8.19 0.01 1 727 77 ILE HA H 3.57 0.01 1 728 77 ILE HB H 1.95 0.01 1 729 77 ILE HG12 H 1.65 0.01 1 730 77 ILE HG13 H 0.95 0.01 1 731 77 ILE HG2 H 0.77 0.01 1 732 77 ILE HD1 H 0.66 0.01 1 733 77 ILE C C 176.37 0.05 1 734 77 ILE CA C 64.12 0.05 1 735 77 ILE CB C 37.38 0.05 1 736 77 ILE CD1 C 17.46 0.05 1 737 77 ILE N N 121.28 0.05 1 738 78 THR H H 8.63 0.01 1 739 78 THR HA H 3.90 0.01 1 740 78 THR HB H 4.49 0.01 1 741 78 THR HG1 H 6.03 0.01 1 742 78 THR HG2 H 1.41 0.01 1 743 78 THR C C 176.52 0.05 1 744 78 THR CA C 66.14 0.05 1 745 78 THR CB C 68.73 0.05 1 746 78 THR CG2 C 20.96 0.05 1 747 78 THR N N 118.61 0.05 1 748 79 ASP H H 8.11 0.01 1 749 79 ASP HA H 4.45 0.01 1 750 79 ASP HB2 H 2.83 0.01 2 751 79 ASP HB3 H 2.72 0.01 2 752 79 ASP C C 177.87 0.05 1 753 79 ASP CA C 57.41 0.05 1 754 79 ASP CB C 41.03 0.05 1 755 79 ASP N N 120.38 0.05 1 756 80 VAL H H 8.12 0.01 1 757 80 VAL HA H 3.96 0.01 1 758 80 VAL HB H 2.15 0.01 1 759 80 VAL HG1 H 1.11 0.01 1 760 80 VAL HG2 H 1.03 0.01 1 761 80 VAL C C 176.85 0.05 1 762 80 VAL CA C 65.59 0.05 1 763 80 VAL CB C 31.59 0.05 1 764 80 VAL CG1 C 20.36 0.05 1 765 80 VAL N N 120.93 0.05 1 766 81 LEU H H 8.04 0.01 1 767 81 LEU HA H 3.82 0.01 1 768 81 LEU HB2 H 1.73 0.01 2 769 81 LEU HB3 H 1.32 0.01 2 770 81 LEU HG H 1.51 0.01 1 771 81 LEU HD1 H 0.52 0.01 1 772 81 LEU HD2 H -0.17 0.01 1 773 81 LEU C C 178.57 0.05 1 774 81 LEU CA C 57.95 0.05 1 775 81 LEU CB C 41.24 0.05 1 776 81 LEU CG C 25.96 0.05 1 777 81 LEU CD1 C 23.76 0.05 1 778 81 LEU CD2 C 23.16 0.05 1 779 81 LEU N N 120.88 0.05 1 780 82 SER H H 7.47 0.01 1 781 82 SER HA H 4.36 0.01 1 782 82 SER HB2 H 4.14 0.01 2 783 82 SER HB3 H 4.00 0.01 2 784 82 SER C C 178.71 0.05 1 785 82 SER CA C 60.07 0.05 1 786 82 SER CB C 62.81 0.05 1 787 82 SER N N 112.03 0.05 1 788 83 LYS H H 8.74 0.01 1 789 83 LYS HA H 4.10 0.01 1 790 83 LYS HB2 H 2.03 0.01 2 791 83 LYS HB3 H 1.92 0.01 2 792 83 LYS HG2 H 1.58 0.01 2 793 83 LYS HG3 H 1.52 0.01 2 794 83 LYS HD2 H 1.29 0.01 2 795 83 LYS HD3 H 1.23 0.01 2 796 83 LYS HE2 H 3.23 0.01 2 797 83 LYS HE3 H 2.88 0.01 2 798 83 LYS C C 179.06 0.05 1 799 83 LYS CA C 58.84 0.05 1 800 83 LYS CB C 32.65 0.05 1 801 83 LYS N N 123.95 0.05 1 802 84 GLU H H 8.19 0.01 1 803 84 GLU HA H 4.34 0.01 1 804 84 GLU HB2 H 2.20 0.01 2 805 84 GLU HB3 H 1.89 0.01 2 806 84 GLU HG2 H 2.44 0.01 2 807 84 GLU HG3 H 2.33 0.01 2 808 84 GLU C C 176.59 0.05 1 809 84 GLU CA C 55.38 0.05 1 810 84 GLU CB C 29.94 0.05 1 811 84 GLU N N 114.87 0.05 1 812 85 GLY H H 7.87 0.01 1 813 85 GLY HA2 H 4.04 0.01 2 814 85 GLY HA3 H 3.95 0.01 2 815 85 GLY C C 174.04 0.05 1 816 85 GLY CA C 45.71 0.05 1 817 85 GLY N N 107.58 0.05 1 818 86 LEU H H 8.13 0.01 1 819 86 LEU HA H 4.42 0.01 1 820 86 LEU HB2 H 1.88 0.01 2 821 86 LEU HB3 H 1.49 0.01 2 822 86 LEU HG H 1.59 0.01 1 823 86 LEU HD1 H 1.35 0.01 1 824 86 LEU HD2 H 0.78 0.01 1 825 86 LEU C C 176.36 0.05 1 826 86 LEU CA C 56.07 0.05 1 827 86 LEU CB C 43.09 0.05 1 828 86 LEU N N 117.52 0.05 1 829 87 THR H H 7.43 0.01 1 830 87 THR HA H 4.85 0.01 1 831 87 THR HB H 4.64 0.01 1 832 87 THR HG2 H 1.15 0.01 1 833 87 THR C C 173.76 0.05 1 834 87 THR CA C 59.06 0.05 1 835 87 THR CB C 71.57 0.05 1 836 87 THR CG2 C 21.46 0.05 1 837 87 THR N N 107.40 0.05 1 838 88 GLU H H 8.53 0.01 1 839 88 GLU HA H 4.14 0.01 1 840 88 GLU HB2 H 2.08 0.01 2 841 88 GLU HB3 H 1.98 0.01 2 842 88 GLU HG2 H 2.31 0.01 2 843 88 GLU CA C 58.38 0.05 1 844 88 GLU N N 124.99 0.05 1 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _PubMed_ID . _Citation_full ; Gorler Adrian, Hengstenberg Wolfgang, Kravanja M., Beneicke W., Maurer Till, Kalbitzer "Hans Robert" Appl. Magn. Reson. 1999 17, 465-480 ; save_ save_ref_2 _Saveframe_category citation _PubMed_ID 10794411 _Citation_full ; Kalbitzer HR, Gorler A, Li H, Dubovskii PV, Hengstenberg W, Kowolik C, Yamada H, Akasaka K. Protein Sci. 693-703 Protein Sci. 2000 Apr;9(4):693-703. ; save_