data_6478 #Corrected using PDB structure: 1YSFB # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 31 A N 108.61 126.22 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.07 2.28 2.70 2.45 -0.95 -0.15 # #bmr6478.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6478.str file): #HA CA CB CO N HN #N/A +2.49 +2.49 +2.45 -0.95 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.05 +/-0.27 +/-0.25 +/-0.35 +/-0.54 +/-0.09 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.776 0.974 0.996 0.646 0.730 0.508 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.169 0.958 0.858 1.126 1.898 0.306 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The N-domain of the transcription factor AbrB ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Coles Murray . . 2 Truffault Vincent . . 3 Lupas Andrei N. . stop_ _BMRB_accession_number 6478 _BMRB_flat_file_name bmr6478.str _Entry_type new _Submission_date 2005-02-02 _Accession_date 2005-02-08 _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' 326 '15N chemical shifts' 55 '13C chemical shifts' 222 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; AbrB-like Transcription Factors Assume a Swapped Hairpin Fold that Is Evolutionarily Related to Double-Psi beta Barrels ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 15939023 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Coles Murray . . 2 Djuranovic Sergej . . 3 Soding Johannes . . 4 Frickey Tancred . . 5 Koretke Kristin . . 6 Truffault Vincent . . 7 Martin Joerg . . 8 Lupas Andrei N. . stop_ _Journal_abbreviation "Structure (Camb)" _Journal_volume 13 _Journal_issue 6 _Page_first 919 _Page_last 928 _Year 2005 loop_ _Keyword NMR Homodimer Bioinformatics stop_ save_ ################################## # Molecular system description # ################################## save_system_abrB _Saveframe_category molecular_system _Mol_system_name "Transition state regulatory protein abrB" _Abbreviation_common "Transition state regulatory protein abrB" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "Transition state regulatory protein abrB, chain A" $abrB "Transition state regulatory protein abrB, chain B" $abrB stop_ _System_physical_state native _System_oligomer_state homodimer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 "Transition state regulatory protein abrB, chain A" 1 "Transition state regulatory protein abrB, chain B" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1YFB ; The solution structure of the N-domain of the transcription factor AbrB. ; ; regularised average structure. ; PDB 1YSF ; The solution structure of the N-domain of the transcription factor AbrB. ; ; ensemble of 25 structures. ; SWISS-PROT P08874 ABRB_BACSU . stop_ save_ ######################## # Monomeric polymers # ######################## save_abrB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Transition state regulatory protein abrB" _Name_variant . _Abbreviation_common "Transition state regulatory protein abrB" _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 53 _Mol_residue_sequence ; MFMKSTGIVRKVDELGRVVI PIELRRTLGIAEKDALEIYV DDEKIILKKYKPN ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PHE 3 MET 4 LYS 5 SER 6 THR 7 GLY 8 ILE 9 VAL 10 ARG 11 LYS 12 VAL 13 ASP 14 GLU 15 LEU 16 GLY 17 ARG 18 VAL 19 VAL 20 ILE 21 PRO 22 ILE 23 GLU 24 LEU 25 ARG 26 ARG 27 THR 28 LEU 29 GLY 30 ILE 31 ALA 32 GLU 33 LYS 34 ASP 35 ALA 36 LEU 37 GLU 38 ILE 39 TYR 40 VAL 41 ASP 42 ASP 43 GLU 44 LYS 45 ILE 46 ILE 47 LEU 48 LYS 49 LYS 50 TYR 51 LYS 52 PRO 53 ASN stop_ _Sequence_homology_query_date 2005-09-22 _Sequence_homology_query_revised_last_date 2005-09-01 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 1Z0R "A Chain A, Solution Structure Of TheN-Terminal Dna Recognition Domain Of The BacillusSubtilis Transcription-State Regulator Abrb" 100.00 53 100 100 7e-21 PDB 1YFB "A Chain A, The Solution Structure Of TheN-Domain Of The Transcription Factor Abrb" 89.83 59 100 100 1e-21 PDB 1YSF "A Chain A, The Solution Structure Of TheN-Domain Of The Transcription Factor Abrb" 89.83 59 100 100 1e-21 DBJ BAA05272.1 "transition state regulatory protein[Bacillus subtilis]" 55.21 96 100 100 4e-22 EMBL CAA43955.1 "abrB [Bacillus subtilis]" 56.38 94 100 100 7e-21 EMBL CAA31307.1 "unnamed protein product [Bacillussubtilis]" 55.21 96 100 100 4e-22 EMBL CAB11813.1 "transcriptional regulator [Bacillussubtilis subsp. subtilis str. 168]" 55.21 96 100 100 4e-22 GenBank AAA22195.1 "abrB protein" 56.38 94 100 100 7e-21 GenBank AAP24090.1 "transition state transcriptionalregulatory protein AbrB [Bacillus anthracis str. Ames]" 56.38 94 100 100 7e-21 GenBank AAT29114.1 "transition state transcriptionalregulatory protein AbrB [Bacillus anthracis str. 'AmesAncestor']" 56.38 94 100 100 7e-21 GenBank AAT52374.1 "transition state transcriptionalregulatory protein AbrB [Bacillus anthracis str.Sterne]" 56.38 94 100 100 7e-21 GenBank AAU20197.1 "transition state transcriptionalregulatory protein [Bacillus cereus E33L]" 56.38 94 100 100 7e-21 PRF 1715209A "transcription regulator AbrB" 56.38 94 100 100 7e-21 REF NP_842604.1 "transition state transcriptionalregulatory protein AbrB [Bacillus anthracis str. Ames]" 56.38 94 100 100 7e-21 REF YP_016639.1 "transition state transcriptionalregulatory protein abrb [Bacillus anthracis str. 'AmesAncestor']" 56.38 94 100 100 7e-21 REF YP_026323.1 "transition state transcriptionalregulatory protein AbrB [Bacillus anthracis str.Sterne]" 56.38 94 100 100 7e-21 REF ZP_00390456.1 "COG2002: Regulators ofstationary/sporulation gene expression [Bacillusanthracis str. A2012]" 56.38 94 100 100 7e-21 REF NP_387918.1 "transcriptional regulator [Bacillussubtilis subsp. subtilis str. 168]" 55.21 96 100 100 4e-22 SWISS-PROT P08874 "ABRB_BACSU Transition state regulatoryprotein abrB" 55.21 96 100 100 4e-22 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $abrB "Bacillus subtilis" 1423 Bacteria . Bacillus subtilis 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 $abrB 'recombinant technology' . Esherichia coli . plasmid pet30b 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 $abrB 0.5 mM "[U-15N]" KPO4 20.0 mM . KCl 50.0 mM . NaN3 0.02 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $abrB 0.25 mM "[U-15N]" $abrB 0.25 mM "[U-13C]" KPO4 20.0 mM . KCl 50.0 mM . NaN3 0.02 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.5 loop_ _Task collection processing stop_ save_ save_NMRview _Saveframe_category software _Name NMRview loop_ _Task "data analysis" stop_ save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 2.9.7 loop_ _Task "structure solution" refinement stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 900 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.8 0.2 pH temperature 305 0.1 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 external direct . . . 1.0 DSS C 13 "methyl protons" ppm 0.0 . indirect . . . 0.251449530 DSS N 15 "methyl protons" ppm 0.0 . indirect . . . 0.101329118 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "Transition state regulatory protein abrB, chain 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 1 MET HE H 1.85 0.02 1 2 1 MET CE C 19.25 0.05 1 3 2 PHE H H 8.47 0.02 1 4 2 PHE HA H 4.46 0.02 1 5 2 PHE HB2 H 3.09 0.02 2 6 2 PHE HB3 H 2.98 0.02 2 7 2 PHE HD1 H 7.20 0.02 1 8 2 PHE HD2 H 7.20 0.02 1 9 2 PHE HE1 H 7.28 0.02 1 10 2 PHE HE2 H 7.28 0.02 1 11 2 PHE C C 173.95 0.05 1 12 2 PHE CA C 57.38 0.05 1 13 2 PHE CB C 39.43 0.05 1 14 2 PHE N N 122.15 0.05 1 15 3 MET H H 8.39 0.02 1 16 3 MET HA H 4.60 0.02 1 17 3 MET HE H 2.04 0.02 1 18 3 MET CE C 19.25 0.05 1 19 3 MET N N 121.06 0.05 1 20 4 LYS H H 8.20 0.02 1 21 4 LYS HA H 4.49 0.02 1 22 4 LYS N N 121.18 0.05 1 23 5 SER H H 8.52 0.02 1 24 5 SER HA H 4.28 0.02 1 25 5 SER HB2 H 3.79 0.02 2 26 5 SER HB3 H 3.76 0.02 2 27 5 SER CA C 58.34 0.05 1 28 5 SER CB C 63.53 0.05 1 29 5 SER N N 116.78 0.05 1 30 6 THR H H 8.20 0.02 1 31 6 THR HA H 4.38 0.02 1 32 6 THR HB H 4.23 0.02 1 33 6 THR HG2 H 1.22 0.02 1 34 6 THR C C 175.36 0.05 1 35 6 THR CA C 62.12 0.05 1 36 6 THR CB C 70.13 0.05 1 37 6 THR CG2 C 21.57 0.05 1 38 6 THR N N 114.44 0.05 1 39 7 GLY H H 8.76 0.02 1 40 7 GLY HA2 H 4.00 0.02 2 41 7 GLY HA3 H 3.85 0.02 2 42 7 GLY CA C 45.10 0.05 1 43 7 GLY N N 110.44 0.05 1 44 8 ILE H H 8.40 0.02 1 45 8 ILE HA H 4.11 0.02 1 46 8 ILE HB H 1.87 0.02 1 47 8 ILE HG12 H 1.54 0.02 2 48 8 ILE HG13 H 1.08 0.02 2 49 8 ILE HG2 H 0.84 0.02 1 50 8 ILE HD1 H 0.84 0.02 1 51 8 ILE C C 174.34 0.05 1 52 8 ILE CA C 61.04 0.05 1 53 8 ILE CB C 38.80 0.05 1 54 8 ILE CG1 C 27.09 0.05 1 55 8 ILE CG2 C 18.19 0.05 1 56 8 ILE CD1 C 13.29 0.05 1 57 8 ILE N N 121.46 0.05 1 58 9 VAL H H 8.16 0.02 1 59 9 VAL HA H 4.98 0.02 1 60 9 VAL HB H 1.61 0.02 1 61 9 VAL HG1 H 0.44 0.02 1 62 9 VAL HG2 H 0.32 0.02 1 63 9 VAL C C 177.07 0.05 1 64 9 VAL CA C 60.70 0.05 1 65 9 VAL CB C 33.34 0.05 1 66 9 VAL CG1 C 21.35 0.05 1 67 9 VAL CG2 C 20.66 0.05 1 68 9 VAL N N 125.56 0.05 1 69 10 ARG H H 9.11 0.02 1 70 10 ARG HA H 4.81 0.02 1 71 10 ARG HB2 H 2.02 0.02 1 72 10 ARG HB3 H 1.54 0.02 1 73 10 ARG HG2 H 1.79 0.02 2 74 10 ARG HG3 H 1.38 0.02 2 75 10 ARG HD2 H 3.55 0.02 2 76 10 ARG HD3 H 3.24 0.02 2 77 10 ARG HE H 7.24 0.02 1 78 10 ARG C C 177.56 0.05 1 79 10 ARG CA C 52.83 0.05 1 80 10 ARG CB C 34.72 0.05 1 81 10 ARG CG C 26.60 0.05 1 82 10 ARG CD C 43.16 0.05 1 83 10 ARG N N 126.30 0.05 1 84 10 ARG NE N 109.82 0.05 1 85 11 LYS H H 8.50 0.02 1 86 11 LYS HA H 4.95 0.02 1 87 11 LYS HB2 H 1.66 0.02 2 88 11 LYS HB3 H 1.61 0.02 2 89 11 LYS HG2 H 1.26 0.02 1 90 11 LYS HG3 H 1.26 0.02 1 91 11 LYS HD2 H 1.74 0.02 1 92 11 LYS HD3 H 1.74 0.02 1 93 11 LYS HE2 H 2.98 0.02 1 94 11 LYS HE3 H 2.98 0.02 1 95 11 LYS C C 176.46 0.05 1 96 11 LYS CA C 55.07 0.05 1 97 11 LYS CB C 34.23 0.05 1 98 11 LYS CG C 25.42 0.05 1 99 11 LYS CD C 29.03 0.05 1 100 11 LYS CE C 41.99 0.05 1 101 11 LYS N N 118.76 0.05 1 102 12 VAL H H 8.30 0.02 1 103 12 VAL HA H 4.29 0.02 1 104 12 VAL HB H 1.91 0.02 1 105 12 VAL HG1 H 0.88 0.02 1 106 12 VAL HG2 H 0.79 0.02 1 107 12 VAL C C 176.69 0.05 1 108 12 VAL CA C 61.30 0.05 1 109 12 VAL CB C 32.32 0.05 1 110 12 VAL CG1 C 21.23 0.05 1 111 12 VAL CG2 C 21.41 0.05 1 112 12 VAL N N 120.76 0.05 1 113 13 ASP H H 8.55 0.02 1 114 13 ASP HA H 4.78 0.02 1 115 13 ASP HB2 H 3.38 0.02 1 116 13 ASP HB3 H 2.78 0.02 1 117 13 ASP C C 174.41 0.05 1 118 13 ASP CA C 52.61 0.05 1 119 13 ASP CB C 40.98 0.05 1 120 13 ASP N N 126.53 0.05 1 121 14 GLU H H 9.39 0.02 1 122 14 GLU HA H 4.07 0.02 1 123 14 GLU HB2 H 2.10 0.02 2 124 14 GLU HB3 H 2.05 0.02 2 125 14 GLU HG2 H 2.36 0.02 2 126 14 GLU HG3 H 2.27 0.02 2 127 14 GLU C C 176.89 0.05 1 128 14 GLU CA C 58.91 0.05 1 129 14 GLU CB C 28.41 0.05 1 130 14 GLU CG C 35.76 0.05 1 131 14 GLU N N 115.38 0.05 1 132 15 LEU H H 8.25 0.02 1 133 15 LEU HA H 4.50 0.02 1 134 15 LEU HB2 H 1.75 0.02 1 135 15 LEU HB3 H 1.53 0.02 1 136 15 LEU HG H 1.55 0.02 1 137 15 LEU HD1 H 0.81 0.02 2 138 15 LEU HD2 H 0.83 0.02 2 139 15 LEU C C 176.49 0.05 1 140 15 LEU CA C 53.97 0.05 1 141 15 LEU CB C 42.23 0.05 1 142 15 LEU CG C 27.13 0.05 1 143 15 LEU CD1 C 22.99 0.05 2 144 15 LEU CD2 C 24.62 0.05 2 145 15 LEU N N 121.02 0.05 1 146 16 GLY H H 8.11 0.02 1 147 16 GLY HA2 H 3.24 0.02 1 148 16 GLY HA3 H 4.12 0.02 1 149 16 GLY CA C 45.70 0.05 1 150 16 GLY N N 106.90 0.05 1 151 17 ARG H H 8.40 0.02 1 152 17 ARG HA H 5.20 0.02 1 153 17 ARG HB2 H 1.23 0.02 1 154 17 ARG HB3 H 2.16 0.02 1 155 17 ARG HG2 H 1.64 0.02 2 156 17 ARG HG3 H 1.38 0.02 2 157 17 ARG HD2 H 3.25 0.02 2 158 17 ARG HD3 H 2.65 0.02 2 159 17 ARG HE H 8.92 0.02 1 160 17 ARG C C 176.64 0.05 1 161 17 ARG CA C 54.59 0.05 1 162 17 ARG CB C 31.78 0.05 1 163 17 ARG CG C 26.66 0.05 1 164 17 ARG CD C 43.03 0.05 1 165 17 ARG N N 116.74 0.05 1 166 17 ARG NE N 109.76 0.05 1 167 18 VAL H H 8.31 0.02 1 168 18 VAL HA H 4.56 0.02 1 169 18 VAL HB H 1.64 0.02 1 170 18 VAL HG1 H 0.69 0.02 1 171 18 VAL HG2 H 0.76 0.02 1 172 18 VAL C C 172.98 0.05 1 173 18 VAL CA C 58.90 0.05 1 174 18 VAL CB C 35.90 0.05 1 175 18 VAL CG1 C 19.76 0.05 1 176 18 VAL CG2 C 21.09 0.05 1 177 18 VAL N N 117.33 0.05 1 178 19 VAL H H 8.11 0.02 1 179 19 VAL HA H 3.76 0.02 1 180 19 VAL HB H 1.84 0.02 1 181 19 VAL HG1 H 0.79 0.02 1 182 19 VAL HG2 H 0.92 0.02 1 183 19 VAL C C 174.75 0.05 1 184 19 VAL CA C 61.90 0.05 1 185 19 VAL CB C 32.81 0.05 1 186 19 VAL CG1 C 21.05 0.05 1 187 19 VAL CG2 C 21.60 0.05 1 188 19 VAL N N 124.86 0.05 1 189 20 ILE H H 8.51 0.02 1 190 20 ILE HA H 4.27 0.02 1 191 20 ILE HB H 1.89 0.02 1 192 20 ILE HG12 H 1.43 0.02 2 193 20 ILE HG13 H 1.21 0.02 2 194 20 ILE HG2 H 0.79 0.02 1 195 20 ILE HD1 H 0.58 0.02 1 196 20 ILE C C 174.11 0.05 1 197 20 ILE CA C 56.87 0.05 1 198 20 ILE CB C 36.81 0.05 1 199 20 ILE CG1 C 26.54 0.05 1 200 20 ILE CG2 C 18.16 0.05 1 201 20 ILE CD1 C 11.29 0.05 1 202 20 ILE N N 126.31 0.05 1 203 21 PRO HA H 4.48 0.02 1 204 21 PRO HB2 H 1.87 0.02 1 205 21 PRO HB3 H 2.68 0.02 1 206 21 PRO HG2 H 2.01 0.02 2 207 21 PRO HG3 H 1.94 0.02 2 208 21 PRO HD2 H 4.33 0.02 2 209 21 PRO HD3 H 3.39 0.02 2 210 21 PRO C C 177.96 0.05 1 211 21 PRO CA C 63.59 0.05 1 212 21 PRO CB C 32.90 0.05 1 213 21 PRO CG C 27.83 0.05 1 214 21 PRO CD C 50.83 0.05 1 215 22 ILE H H 8.94 0.02 1 216 22 ILE HA H 3.89 0.02 1 217 22 ILE HB H 1.90 0.02 1 218 22 ILE HG12 H 1.34 0.02 2 219 22 ILE HG13 H 1.31 0.02 2 220 22 ILE HG2 H 0.98 0.02 1 221 22 ILE HD1 H 0.93 0.02 1 222 22 ILE C C 175.67 0.05 1 223 22 ILE CA C 63.72 0.05 1 224 22 ILE CB C 38.34 0.05 1 225 22 ILE CG1 C 29.46 0.05 1 226 22 ILE CG2 C 17.39 0.05 1 227 22 ILE CD1 C 13.76 0.05 1 228 22 ILE N N 126.40 0.05 1 229 23 GLU H H 9.77 0.02 1 230 23 GLU HA H 4.01 0.02 1 231 23 GLU HB2 H 1.98 0.02 1 232 23 GLU HB3 H 1.98 0.02 1 233 23 GLU HG2 H 2.37 0.02 2 234 23 GLU HG3 H 2.28 0.02 2 235 23 GLU C C 179.02 0.05 1 236 23 GLU CA C 60.05 0.05 1 237 23 GLU CB C 28.02 0.05 1 238 23 GLU CG C 35.96 0.05 1 239 23 GLU N N 120.69 0.05 1 240 24 LEU H H 7.15 0.02 1 241 24 LEU HA H 4.20 0.02 1 242 24 LEU HB2 H 1.72 0.02 1 243 24 LEU HB3 H 1.35 0.02 1 244 24 LEU HG H 1.63 0.02 1 245 24 LEU HD1 H 0.83 0.02 2 246 24 LEU HD2 H 0.85 0.02 2 247 24 LEU C C 178.43 0.05 1 248 24 LEU CA C 56.87 0.05 1 249 24 LEU CB C 41.10 0.05 1 250 24 LEU CG C 27.55 0.05 1 251 24 LEU CD1 C 23.07 0.05 2 252 24 LEU CD2 C 25.53 0.05 2 253 24 LEU N N 116.40 0.05 1 254 25 ARG H H 7.56 0.02 1 255 25 ARG HA H 3.74 0.02 1 256 25 ARG HB2 H 2.21 0.02 1 257 25 ARG HB3 H 1.99 0.02 1 258 25 ARG HG2 H 1.62 0.02 2 259 25 ARG HG3 H 1.19 0.02 2 260 25 ARG HD2 H 3.25 0.02 2 261 25 ARG HD3 H 3.12 0.02 2 262 25 ARG HE H 6.99 0.02 1 263 25 ARG C C 178.53 0.05 1 264 25 ARG CA C 61.09 0.05 1 265 25 ARG CB C 29.12 0.05 1 266 25 ARG CG C 30.18 0.05 1 267 25 ARG CD C 43.53 0.05 1 268 25 ARG N N 116.71 0.05 1 269 25 ARG NE N 107.16 0.05 1 270 26 ARG H H 8.72 0.02 1 271 26 ARG HA H 4.13 0.02 1 272 26 ARG HB2 H 1.87 0.02 1 273 26 ARG HB3 H 1.87 0.02 1 274 26 ARG HG2 H 1.76 0.02 2 275 26 ARG HG3 H 1.65 0.02 2 276 26 ARG HD2 H 3.16 0.02 1 277 26 ARG HD3 H 3.16 0.02 1 278 26 ARG HE H 7.15 0.02 1 279 26 ARG C C 179.76 0.05 1 280 26 ARG CA C 59.09 0.05 1 281 26 ARG CB C 29.89 0.05 1 282 26 ARG CG C 27.44 0.05 1 283 26 ARG CD C 43.42 0.05 1 284 26 ARG N N 116.99 0.05 1 285 26 ARG NE N 109.79 0.05 1 286 27 THR H H 7.60 0.02 1 287 27 THR HA H 4.00 0.02 1 288 27 THR HB H 4.25 0.02 1 289 27 THR HG2 H 1.30 0.02 1 290 27 THR C C 175.25 0.05 1 291 27 THR CA C 66.23 0.05 1 292 27 THR CB C 68.92 0.05 1 293 27 THR CG2 C 21.50 0.05 1 294 27 THR N N 114.66 0.05 1 295 28 LEU H H 7.36 0.02 1 296 28 LEU HA H 4.42 0.02 1 297 28 LEU HB2 H 1.66 0.02 2 298 28 LEU HB3 H 1.57 0.02 2 299 28 LEU HG H 1.67 0.02 1 300 28 LEU HD1 H 0.75 0.02 2 301 28 LEU HD2 H 0.83 0.02 2 302 28 LEU C C 176.75 0.05 1 303 28 LEU CA C 54.64 0.05 1 304 28 LEU CB C 42.90 0.05 1 305 28 LEU CG C 27.70 0.05 1 306 28 LEU CD1 C 25.52 0.05 2 307 28 LEU CD2 C 23.05 0.05 2 308 28 LEU N N 117.53 0.05 1 309 29 GLY H H 7.71 0.02 1 310 29 GLY HA2 H 3.84 0.02 1 311 29 GLY HA3 H 3.91 0.02 1 312 29 GLY CA C 46.99 0.05 1 313 29 GLY N N 109.04 0.05 1 314 30 ILE H H 8.20 0.02 1 315 30 ILE HA H 4.22 0.02 1 316 30 ILE HB H 1.55 0.02 1 317 30 ILE HG12 H 1.55 0.02 2 318 30 ILE HG13 H 0.80 0.02 2 319 30 ILE HG2 H 0.82 0.02 1 320 30 ILE HD1 H 0.69 0.02 1 321 30 ILE C C 174.16 0.05 1 322 30 ILE CA C 60.57 0.05 1 323 30 ILE CB C 38.86 0.05 1 324 30 ILE CG1 C 26.98 0.05 1 325 30 ILE CG2 C 18.16 0.05 1 326 30 ILE CD1 C 13.96 0.05 1 327 30 ILE N N 118.94 0.05 1 328 31 ALA H H 9.48 0.02 1 329 31 ALA HA H 4.50 0.02 1 330 31 ALA HB H 1.40 0.02 1 331 31 ALA C C 176.87 0.05 1 332 31 ALA CA C 50.24 0.05 1 333 31 ALA CB C 21.21 0.05 1 334 31 ALA N N 108.61 0.05 1 335 32 GLU H H 8.59 0.02 1 336 32 GLU HA H 3.73 0.02 1 337 32 GLU HB2 H 1.99 0.02 1 338 32 GLU HB3 H 1.90 0.02 1 339 32 GLU HG2 H 2.36 0.02 2 340 32 GLU HG3 H 2.28 0.02 2 341 32 GLU C C 176.94 0.05 1 342 32 GLU CA C 59.08 0.05 1 343 32 GLU CB C 29.04 0.05 1 344 32 GLU CG C 35.94 0.05 1 345 32 GLU N N 118.71 0.05 1 346 33 LYS H H 8.26 0.02 1 347 33 LYS HA H 4.05 0.02 1 348 33 LYS HB2 H 2.17 0.02 1 349 33 LYS HB3 H 2.03 0.02 1 350 33 LYS HG2 H 1.36 0.02 1 351 33 LYS HG3 H 1.36 0.02 1 352 33 LYS HD2 H 1.64 0.02 1 353 33 LYS HD3 H 1.64 0.02 1 354 33 LYS HE2 H 2.98 0.02 1 355 33 LYS HE3 H 2.98 0.02 1 356 33 LYS C C 174.75 0.05 1 357 33 LYS CA C 58.18 0.05 1 358 33 LYS CB C 30.56 0.05 1 359 33 LYS CG C 25.63 0.05 1 360 33 LYS CD C 29.17 0.05 1 361 33 LYS CE C 41.99 0.05 1 362 33 LYS N N 115.03 0.05 1 363 34 ASP H H 7.81 0.02 1 364 34 ASP HA H 4.67 0.02 1 365 34 ASP HB2 H 2.99 0.02 1 366 34 ASP HB3 H 2.54 0.02 1 367 34 ASP C C 175.71 0.05 1 368 34 ASP CA C 55.32 0.05 1 369 34 ASP CB C 41.51 0.05 1 370 34 ASP N N 119.28 0.05 1 371 35 ALA H H 8.55 0.02 1 372 35 ALA HA H 4.67 0.02 1 373 35 ALA HB H 1.35 0.02 1 374 35 ALA C C 175.99 0.05 1 375 35 ALA CA C 51.05 0.05 1 376 35 ALA CB C 20.61 0.05 1 377 35 ALA N N 120.80 0.05 1 378 36 LEU H H 9.03 0.02 1 379 36 LEU HA H 5.07 0.02 1 380 36 LEU HB2 H 1.64 0.02 1 381 36 LEU HB3 H 1.20 0.02 1 382 36 LEU HG H 1.63 0.02 1 383 36 LEU HD1 H 0.67 0.02 2 384 36 LEU HD2 H 0.69 0.02 2 385 36 LEU CA C 52.97 0.05 1 386 36 LEU CB C 43.77 0.05 1 387 36 LEU CG C 26.73 0.05 1 388 36 LEU CD1 C 26.60 0.05 2 389 36 LEU CD2 C 23.11 0.05 2 390 36 LEU N N 120.74 0.05 1 391 37 GLU H H 9.45 0.02 1 392 37 GLU HA H 4.80 0.02 1 393 37 GLU HB2 H 1.89 0.02 1 394 37 GLU HB3 H 2.07 0.02 1 395 37 GLU HG2 H 2.07 0.02 1 396 37 GLU HG3 H 2.07 0.02 1 397 37 GLU CA C 55.22 0.05 1 398 37 GLU CB C 32.22 0.05 1 399 37 GLU CG C 36.31 0.05 1 400 37 GLU N N 122.52 0.05 1 401 38 ILE H H 8.41 0.02 1 402 38 ILE HA H 5.20 0.02 1 403 38 ILE HB H 1.63 0.02 1 404 38 ILE HG2 H 0.73 0.02 1 405 38 ILE HD1 H 0.61 0.02 1 406 38 ILE C C 175.50 0.05 1 407 38 ILE CA C 60.86 0.05 1 408 38 ILE CB C 39.06 0.05 1 409 38 ILE CG2 C 17.77 0.05 1 410 38 ILE CD1 C 13.71 0.05 1 411 38 ILE N N 122.20 0.05 1 412 39 TYR H H 9.40 0.02 1 413 39 TYR HA H 5.06 0.02 1 414 39 TYR HB2 H 3.02 0.02 2 415 39 TYR HB3 H 2.97 0.02 2 416 39 TYR HD1 H 6.83 0.02 1 417 39 TYR HD2 H 6.83 0.02 1 418 39 TYR HE1 H 6.60 0.02 1 419 39 TYR HE2 H 6.60 0.02 1 420 39 TYR C C 172.91 0.05 1 421 39 TYR CA C 56.15 0.05 1 422 39 TYR CB C 41.77 0.05 1 423 39 TYR N N 125.49 0.05 1 424 40 VAL H H 8.64 0.02 1 425 40 VAL HA H 5.12 0.02 1 426 40 VAL HB H 2.02 0.02 1 427 40 VAL HG1 H 0.94 0.02 2 428 40 VAL HG2 H 0.96 0.02 2 429 40 VAL C C 174.95 0.05 1 430 40 VAL CA C 60.05 0.05 1 431 40 VAL CB C 34.79 0.05 1 432 40 VAL CG1 C 21.48 0.05 2 433 40 VAL CG2 C 21.74 0.05 2 434 40 VAL N N 116.31 0.05 1 435 41 ASP H H 8.51 0.02 1 436 41 ASP HA H 4.83 0.02 1 437 41 ASP HB2 H 2.62 0.02 2 438 41 ASP HB3 H 2.57 0.02 2 439 41 ASP CA C 53.34 0.05 1 440 41 ASP CB C 43.20 0.05 1 441 41 ASP N N 124.84 0.05 1 442 42 ASP H H 8.81 0.02 1 443 42 ASP HA H 4.22 0.02 1 444 42 ASP HB2 H 2.89 0.02 1 445 42 ASP HB3 H 2.64 0.02 1 446 42 ASP C C 174.69 0.05 1 447 42 ASP CA C 56.15 0.05 1 448 42 ASP CB C 39.44 0.05 1 449 42 ASP N N 121.95 0.05 1 450 43 GLU H H 8.86 0.02 1 451 43 GLU HA H 4.27 0.02 1 452 43 GLU HB2 H 2.18 0.02 2 453 43 GLU HB3 H 2.11 0.02 2 454 43 GLU HG2 H 2.18 0.02 1 455 43 GLU HG3 H 2.18 0.02 1 456 43 GLU C C 174.11 0.05 1 457 43 GLU CA C 56.87 0.05 1 458 43 GLU CB C 29.46 0.05 1 459 43 GLU CG C 36.27 0.05 1 460 43 GLU N N 116.76 0.05 1 461 44 LYS H H 8.12 0.02 1 462 44 LYS HA H 4.76 0.02 1 463 44 LYS HB2 H 1.92 0.02 2 464 44 LYS HB3 H 1.53 0.02 2 465 44 LYS HG2 H 1.36 0.02 1 466 44 LYS HG3 H 1.36 0.02 1 467 44 LYS HD2 H 1.59 0.02 1 468 44 LYS HD3 H 1.59 0.02 1 469 44 LYS HE2 H 2.92 0.02 1 470 44 LYS HE3 H 2.92 0.02 1 471 44 LYS CA C 55.04 0.05 1 472 44 LYS CB C 34.44 0.05 1 473 44 LYS CG C 23.58 0.05 1 474 44 LYS CD C 29.09 0.05 1 475 44 LYS CE C 41.64 0.05 1 476 44 LYS N N 118.21 0.05 1 477 45 ILE H H 8.62 0.02 1 478 45 ILE HA H 4.42 0.02 1 479 45 ILE HB H 1.66 0.02 1 480 45 ILE HG12 H 1.63 0.02 2 481 45 ILE HG13 H 0.73 0.02 2 482 45 ILE HG2 H 0.74 0.02 1 483 45 ILE HD1 H 0.61 0.02 1 484 45 ILE C C 173.45 0.05 1 485 45 ILE CA C 60.50 0.05 1 486 45 ILE CB C 39.11 0.05 1 487 45 ILE CG1 C 28.15 0.05 1 488 45 ILE CG2 C 18.13 0.05 1 489 45 ILE CD1 C 13.74 0.05 1 490 45 ILE N N 119.10 0.05 1 491 46 ILE H H 8.98 0.02 1 492 46 ILE HA H 4.78 0.02 1 493 46 ILE HB H 0.99 0.02 1 494 46 ILE HG12 H 1.20 0.02 2 495 46 ILE HG13 H 1.01 0.02 2 496 46 ILE HG2 H 0.63 0.02 1 497 46 ILE HD1 H 0.69 0.02 1 498 46 ILE CA C 59.44 0.05 1 499 46 ILE CB C 39.36 0.05 1 500 46 ILE CG1 C 28.82 0.05 1 501 46 ILE CG2 C 19.13 0.05 1 502 46 ILE CD1 C 14.32 0.05 1 503 46 ILE N N 127.08 0.05 1 504 47 LEU H H 9.36 0.02 1 505 47 LEU HA H 5.44 0.02 1 506 47 LEU HB2 H 1.71 0.02 1 507 47 LEU HB3 H 1.32 0.02 1 508 47 LEU HG H 1.56 0.02 1 509 47 LEU HD1 H 0.66 0.02 2 510 47 LEU HD2 H 0.67 0.02 2 511 47 LEU C C 175.33 0.05 1 512 47 LEU CA C 53.22 0.05 1 513 47 LEU CB C 43.96 0.05 1 514 47 LEU CG C 26.58 0.05 1 515 47 LEU CD1 C 26.22 0.05 2 516 47 LEU CD2 C 26.06 0.05 2 517 47 LEU N N 123.46 0.05 1 518 48 LYS H H 8.66 0.02 1 519 48 LYS HA H 4.83 0.02 1 520 48 LYS HB2 H 1.93 0.02 2 521 48 LYS HB3 H 1.78 0.02 2 522 48 LYS HG2 H 1.56 0.02 2 523 48 LYS HG3 H 1.42 0.02 2 524 48 LYS HD2 H 1.65 0.02 1 525 48 LYS HD3 H 1.65 0.02 1 526 48 LYS HE2 H 2.98 0.02 1 527 48 LYS HE3 H 2.98 0.02 1 528 48 LYS C C 175.03 0.05 1 529 48 LYS CA C 54.05 0.05 1 530 48 LYS CB C 36.72 0.05 1 531 48 LYS CG C 24.20 0.05 1 532 48 LYS CD C 29.16 0.05 1 533 48 LYS CE C 41.89 0.05 1 534 48 LYS N N 118.21 0.05 1 535 49 LYS H H 9.25 0.02 1 536 49 LYS HA H 4.23 0.02 1 537 49 LYS HB2 H 1.88 0.02 1 538 49 LYS HB3 H 1.64 0.02 1 539 49 LYS HG2 H 1.52 0.02 2 540 49 LYS HG3 H 1.37 0.02 2 541 49 LYS HD2 H 1.72 0.02 1 542 49 LYS HD3 H 1.72 0.02 1 543 49 LYS HE2 H 2.91 0.02 1 544 49 LYS HE3 H 2.91 0.02 1 545 49 LYS C C 176.13 0.05 1 546 49 LYS CA C 58.85 0.05 1 547 49 LYS CB C 32.44 0.05 1 548 49 LYS CG C 25.88 0.05 1 549 49 LYS CD C 29.37 0.05 1 550 49 LYS CE C 42.19 0.05 1 551 49 LYS N N 123.20 0.05 1 552 50 TYR H H 8.59 0.02 1 553 50 TYR HA H 4.61 0.02 1 554 50 TYR HB2 H 2.79 0.02 1 555 50 TYR HB3 H 2.70 0.02 1 556 50 TYR HD1 H 7.03 0.02 1 557 50 TYR HD2 H 7.03 0.02 1 558 50 TYR HE1 H 6.75 0.02 1 559 50 TYR HE2 H 6.75 0.02 1 560 50 TYR C C 174.88 0.05 1 561 50 TYR CA C 57.73 0.05 1 562 50 TYR CB C 39.22 0.05 1 563 50 TYR N N 126.38 0.05 1 564 51 LYS H H 8.10 0.02 1 565 51 LYS HA H 4.50 0.02 1 566 51 LYS HB2 H 1.71 0.02 2 567 51 LYS HB3 H 1.54 0.02 2 568 51 LYS HG2 H 1.30 0.02 2 569 51 LYS HG3 H 1.27 0.02 2 570 51 LYS HD2 H 1.65 0.02 1 571 51 LYS HD3 H 1.65 0.02 1 572 51 LYS HE2 H 2.98 0.02 1 573 51 LYS HE3 H 2.98 0.02 1 574 51 LYS C C 172.52 0.05 1 575 51 LYS CA C 53.05 0.05 1 576 51 LYS CB C 33.30 0.05 1 577 51 LYS CG C 24.13 0.05 1 578 51 LYS CD C 28.67 0.05 1 579 51 LYS CE C 41.99 0.05 1 580 51 LYS N N 128.64 0.05 1 581 52 PRO HA H 4.17 0.02 1 582 52 PRO HB2 H 2.16 0.02 2 583 52 PRO HB3 H 1.96 0.02 2 584 52 PRO HG2 H 1.93 0.02 2 585 52 PRO HG3 H 1.88 0.02 2 586 52 PRO HD2 H 3.53 0.02 2 587 52 PRO HD3 H 3.06 0.02 2 588 52 PRO C C 175.62 0.05 1 589 52 PRO CA C 62.87 0.05 1 590 52 PRO CB C 31.70 0.05 1 591 52 PRO CG C 26.61 0.05 1 592 52 PRO CD C 50.33 0.05 1 593 53 ASN H H 7.81 0.02 1 594 53 ASN HA H 4.39 0.02 1 595 53 ASN HB2 H 2.73 0.02 2 596 53 ASN HB3 H 2.66 0.02 2 597 53 ASN HD21 H 6.78 0.02 2 598 53 ASN HD22 H 7.41 0.02 2 599 53 ASN C C 179.25 0.05 1 600 53 ASN CA C 54.57 0.05 1 601 53 ASN CB C 40.24 0.05 1 602 53 ASN N N 122.55 0.05 1 603 53 ASN ND2 N 112.74 0.05 1 stop_ save_