data_4677 #Corrected using PDB structure: 1EXKA # #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 # 21 G HA 3.54 4.49 # 22 A HA 4.36 5.11 # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 17 C C 178.13 173.07 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 21 G N 112.04 122.15 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.10 0.46 -0.90 0.37 -2.38 -0.12 # #bmr4677.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4677.str file): #HA CA CB CO N HN #N/A -0.22 -0.22 +0.37 -2.38 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.18 +/-0.25 +/-0.32 +/-0.55 +/-0.11 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.619 0.979 0.994 0.360 0.829 0.114 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.176 0.793 1.029 1.305 2.332 0.477 # #*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 ; Solution Structure of the Cysteine-rich Domain of the Escherichia coli Chaperone Protein DnaJ ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Martinez-Yamout Maria . . 2 Legge Glen B . 3 Zhang Ouwen . . 4 Wright Peter E. . 5 Dyson Jane . . stop_ _BMRB_accession_number 4677 _BMRB_flat_file_name bmr4677.str _Entry_type new _Submission_date 2000-03-02 _Accession_date 2000-03-02 _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' 422 '13C chemical shifts' 300 '15N chemical shifts' 81 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution Structure of the Cysteine-rich Domain of the Escherichia coli Chaperone Protein DnaJ ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 20351465 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Martinez-Yamout Maria . . 2 Legge Glen B . 3 Zhang Ouwen . . 4 Wright Peter E. . 5 Dyson Jane . . stop_ _Journal_abbreviation "J. Mol. Biol." _Journal_name_full "Journal of Molecular Biology" _Journal_volume 300 _Page_first 805 _Page_last 818 _Year 2000 loop_ _Keyword "chaperone domain" "protein folding" NMR "distance geometry" "simulated annealing" stop_ save_ ################################## # Molecular system description # ################################## save_system_CRD _Saveframe_category molecular_system _Mol_system_name "cysteine-rich domain of DnaJ Chaperone" _Abbreviation_common CRD loop_ _Mol_system_component_name _Mol_label "CRD monomer" $CRD Zn1 $ZN Zn2 $ZN stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function ; subunit of chaperone DnaJ, exact function of subunit unknown thought to bind to unfolded proteins and thought to mediate interaction of DnaJ with DnaK ; stop_ save_ ######################## # Monomeric polymers # ######################## save_CRD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "cysteine-rich domain of DnaJ" _Abbreviation_common CRD _Molecular_mass 8518 _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; GVTKEIRIPTLEECDVCHGS GAKPGTQPQTCPTCHGSGQV QMRQGFFAVQQTCPHCQGRG TLIKDPCNKCHGHGRVERS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 VAL 3 THR 4 LYS 5 GLU 6 ILE 7 ARG 8 ILE 9 PRO 10 THR 11 LEU 12 GLU 13 GLU 14 CYS 15 ASP 16 VAL 17 CYS 18 HIS 19 GLY 20 SER 21 GLY 22 ALA 23 LYS 24 PRO 25 GLY 26 THR 27 GLN 28 PRO 29 GLN 30 THR 31 CYS 32 PRO 33 THR 34 CYS 35 HIS 36 GLY 37 SER 38 GLY 39 GLN 40 VAL 41 GLN 42 MET 43 ARG 44 GLN 45 GLY 46 PHE 47 PHE 48 ALA 49 VAL 50 GLN 51 GLN 52 THR 53 CYS 54 PRO 55 HIS 56 CYS 57 GLN 58 GLY 59 ARG 60 GLY 61 THR 62 LEU 63 ILE 64 LYS 65 ASP 66 PRO 67 CYS 68 ASN 69 LYS 70 CYS 71 HIS 72 GLY 73 HIS 74 GLY 75 ARG 76 VAL 77 GLU 78 ARG 79 SER 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 1EXK "A Chain A, Solution Structure Of TheCysteine-Rich Domain Of The Escherichia Coli ChaperoneProtein Dnaj" 100.00 79 100 100 5e-44 DBJ BAB33438.1 "DnaJ protein [Escherichia coli O157:H7]" 21.01 376 100 100 9e-45 DBJ BAB96590.1 "DnaJ protein. [Escherichia coli]" 21.01 376 100 100 9e-45 GenBank AAA00009.1 "DnaJ [Escherichia coli]" 21.01 376 100 100 9e-45 GenBank AAA23693.1 "heat shock protein dnaJ" 21.01 376 100 100 9e-45 GenBank AAC73126.1 "chaperone with DnaK; heat shock protein;heat shock protein (Hsp40), co-chaperone with DnaK[Escherichia coli K12]" 21.01 376 100 100 9e-45 GenBank AAG54315.1 "chaperone with DnaK; heat shock protein[Escherichia coli O157:H7 EDL933]" 21.01 376 100 100 9e-45 GenBank AAN78520.1 "Chaperone protein dnaJ [Escherichia coliCFT073]" 21.01 376 100 100 9e-45 PIR G85481 "chaperone with DnaK, heat shock protein[imported] - Escherichia coli (strain O157:H7, substrainEDL933)" 21.01 376 100 100 9e-45 PIR G90630 "DnaJ protein [imported] - Escherichia coli(strain O157:H7, substrain RIMD 0509952)" 21.01 376 100 100 9e-45 PIR HHECDJ "heat shock protein dnaJ - Escherichia coli(strain K-12)" 21.01 376 100 100 9e-45 REF NP_285707.1 "chaperone with DnaK; heat shockprotein [Escherichia coli O157:H7 EDL933]" 21.01 376 100 100 9e-45 REF NP_308042.1 "DnaJ [Escherichia coli O157:H7]" 21.01 376 100 100 9e-45 REF NP_414556.1 "chaperone with DnaK; heat shockprotein; heat shock protein (Hsp40), co-chaperone withDnaK [Escherichia coli K12]" 21.01 376 100 100 9e-45 REF NP_751976.1 "Chaperone protein dnaJ [Escherichiacoli CFT073]" 21.01 376 100 100 9e-45 REF NP_705974.1 "chaperone with DnaK; heat shockprotein [Shigella flexneri 2a str. 301]" 20.47 386 100 100 9e-45 SWISS-PROT P08622 "DNAJ_ECOLI Chaperone protein dnaJ (Heat shockprotein J) (HSP40)" 21.01 376 100 100 9e-45 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common 'ZINC (II) ION' _Abbreviation_common Zn _Name_IUPAC . _BMRB_code ZN _PDB_code ZN _Mol_empirical_formula Zn1 _Mol_charge 2+ _Mol_paramagnetic no _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN ? 2+ ? ? stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bond_definitions _Saveframe_category crosslink_bonds loop_ _Bond_order _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single Zn1 . . "CRD monomer" 14 CYS SG single Zn1 . . "CRD monomer" 17 CYS SG single Zn1 . . "CRD monomer" 67 CYS SG single Zn1 . . "CRD monomer" 70 CYS SG single Zn2 . . "CRD monomer" 31 CYS SG single Zn2 . . "CRD monomer" 34 CYS SG single Zn2 . . "CRD monomer" 53 CYS SG single Zn2 . . "CRD monomer" 56 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CRD 'E. coli' 562 Eubacteria . Escherichia coli 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 _Details $CRD 'recombinant technology' . . . . . ; artificial gene was synthesized corresponding to the putative domain ; 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CRD 0.6 mM 0.5 0.7 "[U-95% 13C; U-90% 15N]" stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version 97 loop_ _Task "transform and plotting" stop_ save_ save_NMRPipe _Saveframe_category software _Name NMRPipe loop_ _Task transform stop_ _Citation_label $ref_1 save_ save_NMRView _Saveframe_category software _Name NMRView loop_ _Task "plotting and analysis" stop_ _Citation_label $ref_2 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _Saveframe_category NMR_spectrometer _Manufacturer Brruker _Model DMX _Field_strength 750 save_ save_NMR_spectrometer2 _Saveframe_category NMR_spectrometer _Manufacturer Brruker _Model DRX _Field_strength 600 save_ save_NMR_spectrometer3 _Saveframe_category NMR_spectrometer _Manufacturer Brruker _Model AMX _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Details ; CBCA(CO)NH HNCACB C(CO)NH-TOOCSY HNCO HCCH-TOCSY 15N-edited NOESY 15N-edited TOCSY 13C-edited NOESY 13C, 15N-edited NOESY The CN NOESY was particularly nice for this well-folded small molecule ; save_ ####################### # Sample conditions # ####################### save_ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.2 n/a temperature 293 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 H2O H 1 protons ppm 4.84 internal direct . internal . . DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "CRD monomer" 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 GLY HA2 H 3.86 0.02 . 2 1 GLY HA3 H 3.86 0.02 . 3 1 GLY CA C 43.38 0.20 . 4 2 VAL HA H 4.26 0.02 . 5 2 VAL HB H 2.11 0.02 . 6 2 VAL HG1 H 0.97 0.02 . 7 2 VAL HG2 H 0.97 0.02 . 8 2 VAL C C 176.88 0.20 . 9 2 VAL CA C 62.20 0.20 . 10 2 VAL CB C 32.60 0.20 . 11 2 VAL CG1 C 20.98 0.20 . 12 2 VAL CG2 C 20.18 0.20 . 13 3 THR H H 8.38 0.02 . 14 3 THR HA H 4.33 0.02 . 15 3 THR HB H 4.15 0.02 . 16 3 THR HG2 H 1.21 0.02 . 17 3 THR C C 174.57 0.20 . 18 3 THR CA C 61.54 0.20 . 19 3 THR CB C 69.74 0.20 . 20 3 THR CG2 C 21.48 0.20 . 21 3 THR N N 117.42 0.20 . 22 4 LYS H H 8.47 0.02 . 23 4 LYS HA H 4.29 0.02 . 24 4 LYS HB2 H 1.80 0.02 . 25 4 LYS HB3 H 1.72 0.02 . 26 4 LYS HG2 H 1.42 0.02 . 27 4 LYS HG3 H 1.42 0.02 . 28 4 LYS HD2 H 1.65 0.02 . 29 4 LYS HD3 H 1.65 0.02 . 30 4 LYS HE2 H 2.90 0.02 . 31 4 LYS HE3 H 2.90 0.02 . 32 4 LYS C C 176.49 0.20 . 33 4 LYS CA C 56.01 0.20 . 34 4 LYS CB C 33.07 0.20 . 35 4 LYS CG C 24.77 0.20 . 36 4 LYS CD C 29.09 0.20 . 37 4 LYS CE C 42.59 0.20 . 38 4 LYS N N 123.00 0.20 . 39 5 GLU H H 8.48 0.02 . 40 5 GLU HA H 4.25 0.02 . 41 5 GLU HB2 H 1.98 0.02 . 42 5 GLU HB3 H 2.25 0.02 . 43 5 GLU HG2 H 2.21 0.02 . 44 5 GLU HG3 H 2.26 0.02 . 45 5 GLU C C 175.12 0.20 . 46 5 GLU CA C 56.00 0.20 . 47 5 GLU CB C 30.01 0.20 . 48 5 GLU CG C 36.10 0.20 . 49 5 GLU N N 121.43 0.20 . 50 6 ILE H H 8.35 0.02 . 51 6 ILE HA H 4.13 0.02 . 52 6 ILE HB H 1.85 0.02 . 53 6 ILE HG12 H 1.19 0.02 . 54 6 ILE HG13 H 1.49 0.02 . 55 6 ILE HG2 H 0.86 0.02 . 56 6 ILE HD1 H 0.88 0.02 . 57 6 ILE C C 176.23 0.20 . 58 6 ILE CA C 60.50 0.20 . 59 6 ILE CB C 38.20 0.20 . 60 6 ILE CG1 C 27.13 0.20 . 61 6 ILE CG2 C 12.76 0.20 . 62 6 ILE CD1 C 17.27 0.20 . 63 6 ILE N N 121.83 0.20 . 64 7 ARG H H 8.49 0.02 . 65 7 ARG HA H 4.39 0.02 . 66 7 ARG HB2 H 1.79 0.02 . 67 7 ARG HG2 H 1.63 0.02 . 68 7 ARG HG3 H 1.52 0.02 . 69 7 ARG HD2 H 3.17 0.02 . 70 7 ARG C C 176.01 0.20 . 71 7 ARG CA C 55.13 0.20 . 72 7 ARG CB C 30.85 0.20 . 73 7 ARG CG C 27.17 0.20 . 74 7 ARG CD C 43.05 0.20 . 75 7 ARG N N 124.87 0.20 . 76 8 ILE H H 8.43 0.02 . 77 8 ILE HA H 4.46 0.02 . 78 8 ILE HB H 1.86 0.02 . 79 8 ILE HG12 H 1.18 0.02 . 80 8 ILE HG13 H 1.52 0.02 . 81 8 ILE HG2 H 0.85 0.02 . 82 8 ILE HD1 H 0.96 0.02 . 83 8 ILE CA C 58.19 0.20 . 84 8 ILE CB C 38.36 0.20 . 85 8 ILE CG1 C 26.72 0.20 . 86 8 ILE CG2 C 12.53 0.20 . 87 8 ILE CD1 C 16.91 0.20 . 88 8 ILE N N 123.97 0.20 . 89 9 PRO HA H 4.48 0.02 . 90 9 PRO HB2 H 1.84 0.02 . 91 9 PRO HB3 H 2.28 0.02 . 92 9 PRO HG2 H 2.02 0.02 . 93 9 PRO HG3 H 1.97 0.02 . 94 9 PRO HD2 H 3.73 0.02 . 95 9 PRO HD3 H 3.90 0.02 . 96 9 PRO C C 177.06 0.20 . 97 9 PRO CA C 63.14 0.20 . 98 9 PRO CB C 32.35 0.20 . 99 9 PRO CG C 27.18 0.20 . 100 9 PRO CD C 50.78 0.20 . 101 10 THR H H 8.48 0.02 . 102 10 THR HA H 4.32 0.02 . 103 10 THR HB H 4.15 0.02 . 104 10 THR HG2 H 1.23 0.02 . 105 10 THR CA C 61.43 0.20 . 106 10 THR CB C 69.93 0.20 . 107 10 THR CG2 C 21.54 0.20 . 108 10 THR N N 114.42 0.20 . 109 11 LEU H H 8.35 0.20 . 110 11 LEU HA H 4.75 0.02 . 111 11 LEU HB2 H 1.24 0.02 . 112 11 LEU HB3 H 1.66 0.02 . 113 11 LEU HG H 1.57 0.02 . 114 11 LEU HD1 H 0.81 0.02 . 115 11 LEU HD2 H 0.71 0.02 . 116 11 LEU C C 176.82 0.20 . 117 11 LEU CA C 53.90 0.20 . 118 11 LEU CB C 43.61 0.20 . 119 11 LEU CG C 27.10 0.20 . 120 11 LEU CD1 C 25.06 0.20 . 121 11 LEU CD2 C 23.34 0.20 . 122 11 LEU N N 122.69 0.20 . 123 12 GLU H H 8.87 0.02 . 124 12 GLU HA H 4.58 0.02 . 125 12 GLU HB2 H 1.91 0.02 . 126 12 GLU HB3 H 2.02 0.02 . 127 12 GLU HG2 H 2.17 0.02 . 128 12 GLU HG3 H 2.19 0.02 . 129 12 GLU CA C 53.89 0.20 . 130 12 GLU CB C 32.90 0.20 . 131 12 GLU CG C 35.46 0.20 . 132 12 GLU N N 119.34 0.20 . 133 13 GLU H H 8.72 0.02 . 134 13 GLU HA H 4.05 0.02 . 135 13 GLU HB2 H 1.89 0.02 . 136 13 GLU HB3 H 2.06 0.02 . 137 13 GLU HG2 H 2.09 0.02 . 138 13 GLU HG3 H 2.15 0.02 . 139 13 GLU C C 176.17 0.20 . 140 13 GLU CA C 57.49 0.20 . 141 13 GLU CB C 30.80 0.20 . 142 13 GLU CG C 37.11 0.20 . 143 13 GLU N N 120.85 0.20 . 144 14 CYS H H 8.13 0.02 . 145 14 CYS HA H 3.96 0.02 . 146 14 CYS HB2 H 2.06 0.02 . 147 14 CYS HB3 H 3.07 0.02 . 148 14 CYS C C 176.10 0.20 . 149 14 CYS CA C 61.01 0.20 . 150 14 CYS CB C 31.59 0.20 . 151 14 CYS N N 127.15 0.20 . 152 15 ASP H H 8.57 0.02 . 153 15 ASP HA H 4.26 0.02 . 154 15 ASP HB2 H 2.71 0.02 . 155 15 ASP HB3 H 2.87 0.02 . 156 15 ASP C C 175.99 0.20 . 157 15 ASP CA C 54.30 0.20 . 158 15 ASP CB C 39.42 0.20 . 159 15 ASP N N 126.26 0.20 . 160 16 VAL H H 8.70 0.02 . 161 16 VAL HA H 3.83 0.02 . 162 16 VAL HB H 1.92 0.02 . 163 16 VAL HG1 H 0.93 0.02 . 164 16 VAL HG2 H 0.91 0.02 . 165 16 VAL C C 176.82 0.20 . 166 16 VAL CA C 64.96 0.20 . 167 16 VAL CB C 32.21 0.20 . 168 16 VAL CG1 C 23.07 0.20 . 169 16 VAL CG2 C 22.18 0.20 . 170 16 VAL N N 121.76 0.20 . 171 17 CYS H H 7.68 0.02 . 172 17 CYS HA H 4.76 0.02 . 173 17 CYS HB2 H 2.74 0.02 . 174 17 CYS HB3 H 3.61 0.02 . 175 17 CYS C C 178.13 0.20 . 176 17 CYS CA C 57.49 0.20 . 177 17 CYS CB C 31.78 0.20 . 178 17 CYS N N 114.28 0.20 . 179 18 HIS H H 7.63 0.02 . 180 18 HIS HA H 4.49 0.02 . 181 18 HIS HB2 H 3.40 0.02 . 182 18 HIS HB3 H 3.45 0.02 . 183 18 HIS HD2 H 7.15 0.02 . 184 18 HIS C C 175.02 0.20 . 185 18 HIS CA C 56.46 0.20 . 186 18 HIS CB C 25.84 0.20 . 187 18 HIS N N 118.16 0.20 . 188 19 GLY H H 8.07 0.02 . 189 19 GLY HA2 H 4.44 0.02 . 190 19 GLY HA3 H 4.53 0.02 . 191 19 GLY C C 175.31 0.20 . 192 19 GLY CA C 44.78 0.20 . 193 19 GLY N N 102.42 0.20 . 194 20 SER H H 7.85 0.02 . 195 20 SER HA H 4.26 0.02 . 196 20 SER HB2 H 3.98 0.02 . 197 20 SER HB3 H 4.14 0.02 . 198 20 SER C C 176.05 0.20 . 199 20 SER CA C 59.53 0.20 . 200 20 SER CB C 64.46 0.20 . 201 20 SER N N 115.61 0.20 . 202 21 GLY H H 9.58 0.02 . 203 21 GLY HA2 H 3.35 0.02 . 204 21 GLY HA3 H 3.93 0.02 . 205 21 GLY C C 172.92 0.20 . 206 21 GLY CA C 44.99 0.20 . 207 21 GLY N N 112.04 0.20 . 208 22 ALA H H 8.13 0.02 . 209 22 ALA HA H 4.46 0.02 . 210 22 ALA HB H 1.11 0.02 . 211 22 ALA C C 176.49 0.20 . 212 22 ALA CA C 50.07 0.20 . 213 22 ALA CB C 20.57 0.20 . 214 22 ALA N N 123.54 0.20 . 215 23 LYS H H 8.23 0.02 . 216 23 LYS HA H 4.13 0.02 . 217 23 LYS HB2 H 1.54 0.02 . 218 23 LYS HG2 H 1.42 0.02 . 219 23 LYS HD2 H 1.59 0.02 . 220 23 LYS HE2 H 2.79 0.02 . 221 23 LYS CA C 54.90 0.20 . 222 23 LYS CB C 32.60 0.20 . 223 23 LYS CG C 28.88 0.20 . 224 23 LYS CD C 29.50 0.20 . 225 23 LYS CE C 41.89 0.20 . 226 23 LYS N N 121.32 0.20 . 227 24 PRO HA H 4.41 0.02 . 228 24 PRO HB2 H 2.38 0.02 . 229 24 PRO HB3 H 1.83 0.02 . 230 24 PRO HG2 H 1.99 0.02 . 231 24 PRO HG3 H 2.09 0.02 . 232 24 PRO HD2 H 3.69 0.02 . 233 24 PRO HD3 H 3.84 0.02 . 234 24 PRO CA C 64.38 0.20 . 235 24 PRO CB C 31.95 0.20 . 236 24 PRO CG C 27.78 0.20 . 237 24 PRO CD C 50.77 0.20 . 238 25 GLY H H 8.89 0.02 . 239 25 GLY HA2 H 3.68 0.02 . 240 25 GLY HA3 H 4.34 0.02 . 241 25 GLY C C 174.53 0.20 . 242 25 GLY CA C 44.62 0.20 . 243 25 GLY N N 111.09 0.20 . 244 26 THR H H 8.24 0.02 . 245 26 THR HA H 4.80 0.02 . 246 26 THR HB H 4.25 0.02 . 247 26 THR HG2 H 1.12 0.02 . 248 26 THR C C 173.34 0.20 . 249 26 THR CA C 60.47 0.20 . 250 26 THR CB C 71.37 0.20 . 251 26 THR CG2 C 21.66 0.20 . 252 26 THR N N 111.22 0.20 . 253 27 GLN H H 8.57 0.02 . 254 27 GLN HA H 4.94 0.02 . 255 27 GLN HB2 H 1.88 0.02 . 256 27 GLN HB3 H 2.15 0.02 . 257 27 GLN HG2 H 2.35 0.02 . 258 27 GLN HG3 H 2.35 0.02 . 259 27 GLN HE21 H 7.51 0.02 . 260 27 GLN HE22 H 6.85 0.02 . 261 27 GLN CA C 52.49 0.20 . 262 27 GLN CB C 30.48 0.20 . 263 27 GLN CG C 33.05 0.20 . 264 27 GLN N N 116.65 0.20 . 265 27 GLN NE2 N 112.93 0.20 . 266 28 PRO HA H 4.57 0.02 . 267 28 PRO HB2 H 1.82 0.02 . 268 28 PRO HB3 H 2.20 0.02 . 269 28 PRO HG2 H 2.15 0.02 . 270 28 PRO HG3 H 1.80 0.02 . 271 28 PRO HD2 H 3.74 0.02 . 272 28 PRO C C 175.94 0.20 . 273 28 PRO CA C 62.49 0.20 . 274 28 PRO CB C 32.22 0.20 . 275 28 PRO CG C 27.79 0.20 . 276 28 PRO CD C 50.78 0.20 . 277 29 GLN H H 8.69 0.02 . 278 29 GLN HA H 4.71 0.02 . 279 29 GLN HB2 H 1.96 0.02 . 280 29 GLN HB3 H 2.13 0.02 . 281 29 GLN HG2 H 2.39 0.02 . 282 29 GLN HG3 H 2.46 0.02 . 283 29 GLN HE21 H 7.18 0.02 . 284 29 GLN HE22 H 6.83 0.02 . 285 29 GLN C C 175.93 0.20 . 286 29 GLN CA C 53.23 0.20 . 287 29 GLN CB C 31.82 0.20 . 288 29 GLN CG C 33.44 0.20 . 289 29 GLN N N 119.72 0.20 . 290 29 GLN NE2 N 111.44 0.20 . 291 30 THR H H 8.89 0.02 . 292 30 THR HA H 3.87 0.02 . 293 30 THR HB H 3.81 0.02 . 294 30 THR HG2 H 1.09 0.02 . 295 30 THR C C 173.75 0.20 . 296 30 THR CA C 64.95 0.20 . 297 30 THR CB C 68.86 0.20 . 298 30 THR CG2 C 21.58 0.20 . 299 30 THR N N 120.23 0.20 . 300 31 CYS H H 8.17 0.02 . 301 31 CYS HA H 4.17 0.02 . 302 31 CYS HB2 H 2.06 0.02 . 303 31 CYS HB3 H 3.08 0.02 . 304 31 CYS CA C 56.91 0.20 . 305 31 CYS CB C 31.58 0.20 . 306 31 CYS N N 129.34 0.20 . 307 32 PRO HA H 4.41 0.02 . 308 32 PRO HB2 H 2.08 0.02 . 309 32 PRO HB3 H 2.27 0.02 . 310 32 PRO HG2 H 2.10 0.02 . 311 32 PRO HG3 H 2.04 0.02 . 312 32 PRO HD2 H 3.80 0.02 . 313 32 PRO HD3 H 3.65 0.02 . 314 32 PRO C C 177.34 0.20 . 315 32 PRO CA C 63.29 0.20 . 316 32 PRO CB C 31.83 0.20 . 317 32 PRO CG C 26.74 0.20 . 318 32 PRO CD C 51.18 0.20 . 319 33 THR H H 8.71 0.02 . 320 33 THR HA H 4.00 0.02 . 321 33 THR HB H 4.10 0.02 . 322 33 THR HG2 H 1.24 0.02 . 323 33 THR C C 174.82 0.20 . 324 33 THR CA C 66.02 0.20 . 325 33 THR CB C 67.26 0.20 . 326 33 THR CG2 C 22.97 0.20 . 327 33 THR N N 119.12 0.20 . 328 34 CYS H H 7.72 0.02 . 329 34 CYS HA H 4.89 0.02 . 330 34 CYS HB2 H 2.57 0.02 . 331 34 CYS HB3 H 3.51 0.02 . 332 34 CYS C C 178.01 0.20 . 333 34 CYS CA C 57.29 0.20 . 334 34 CYS CB C 31.82 0.20 . 335 34 CYS N N 115.76 0.20 . 336 35 HIS H H 7.70 0.02 . 337 35 HIS HA H 4.37 0.02 . 338 35 HIS HB2 H 3.38 0.02 . 339 35 HIS HB3 H 3.47 0.02 . 340 35 HIS HD2 H 7.04 0.02 . 341 35 HIS C C 175.53 0.20 . 342 35 HIS CA C 57.14 0.20 . 343 35 HIS CB C 26.83 0.20 . 344 35 HIS CD2 C 118.58 0.20 . 345 35 HIS N N 118.42 0.20 . 346 36 GLY H H 8.38 0.02 . 347 36 GLY HA2 H 4.64 0.02 . 348 36 GLY HA3 H 4.45 0.02 . 349 36 GLY C C 175.12 0.20 . 350 36 GLY CA C 44.76 0.20 . 351 36 GLY N N 104.86 0.20 . 352 37 SER H H 7.88 0.02 . 353 37 SER HA H 4.39 0.02 . 354 37 SER HB2 H 4.05 0.02 . 355 37 SER HB3 H 4.10 0.02 . 356 37 SER C C 176.48 0.20 . 357 37 SER CA C 59.71 0.20 . 358 37 SER CB C 64.68 0.20 . 359 37 SER N N 115.10 0.20 . 360 38 GLY H H 9.75 0.02 . 361 38 GLY HA2 H 3.44 0.02 . 362 38 GLY HA3 H 4.08 0.02 . 363 38 GLY C C 173.79 0.20 . 364 38 GLY CA C 45.24 0.20 . 365 38 GLY N N 113.09 0.20 . 366 39 GLN H H 8.19 0.02 . 367 39 GLN HA H 5.13 0.02 . 368 39 GLN HB2 H 1.73 0.02 . 369 39 GLN HB3 H 1.94 0.02 . 370 39 GLN HG2 H 2.20 0.02 . 371 39 GLN HG3 H 2.11 0.02 . 372 39 GLN HE21 H 7.40 0.02 . 373 39 GLN HE22 H 6.64 0.02 . 374 39 GLN C C 173.99 0.20 . 375 39 GLN CA C 54.21 0.20 . 376 39 GLN CB C 33.38 0.20 . 377 39 GLN CG C 33.34 0.20 . 378 39 GLN N N 118.64 0.20 . 379 39 GLN NE2 N 112.22 0.20 . 380 40 VAL H H 8.96 0.02 . 381 40 VAL HA H 4.57 0.02 . 382 40 VAL HB H 2.12 0.02 . 383 40 VAL HG1 H 0.73 0.02 . 384 40 VAL HG2 H 0.90 0.02 . 385 40 VAL C C 174.76 0.20 . 386 40 VAL CA C 59.02 0.20 . 387 40 VAL CB C 35.22 0.20 . 388 40 VAL CG1 C 18.88 0.20 . 389 40 VAL CG2 C 22.03 0.20 . 390 40 VAL N N 111.73 0.20 . 391 41 GLN H H 8.48 0.02 . 392 41 GLN HA H 4.76 0.02 . 393 41 GLN HB2 H 1.99 0.02 . 394 41 GLN HB3 H 1.99 0.02 . 395 41 GLN HG2 H 2.19 0.02 . 396 41 GLN HG3 H 2.28 0.02 . 397 41 GLN HE21 H 7.56 0.02 . 398 41 GLN HE22 H 6.87 0.02 . 399 41 GLN C C 176.16 0.20 . 400 41 GLN CA C 54.82 0.20 . 401 41 GLN CB C 30.08 0.20 . 402 41 GLN CG C 34.31 0.20 . 403 41 GLN N N 118.91 0.20 . 404 41 GLN NE2 N 112.68 0.20 . 405 42 MET H H 8.93 0.02 . 406 42 MET HA H 4.64 0.02 . 407 42 MET HB2 H 1.88 0.02 . 408 42 MET HB3 H 2.07 0.02 . 409 42 MET HG2 H 2.42 0.02 . 410 42 MET HG3 H 2.46 0.02 . 411 42 MET HE H 2.01 0.02 . 412 42 MET C C 174.89 0.20 . 413 42 MET CA C 54.31 0.20 . 414 42 MET CB C 34.31 0.20 . 415 42 MET CG C 31.92 0.20 . 416 42 MET CE C 16.93 0.20 . 417 42 MET N N 122.65 0.20 . 418 43 ARG H H 8.67 0.02 . 419 43 ARG HA H 4.60 0.02 . 420 43 ARG HB2 H 1.78 0.02 . 421 43 ARG HB3 H 1.86 0.02 . 422 43 ARG HG2 H 1.53 0.02 . 423 43 ARG HG3 H 1.53 0.02 . 424 43 ARG HD2 H 3.12 0.02 . 425 43 ARG HD3 H 3.12 0.02 . 426 43 ARG C C 176.09 0.20 . 427 43 ARG CA C 55.59 0.20 . 428 43 ARG CB C 30.77 0.20 . 429 43 ARG CG C 27.01 0.20 . 430 43 ARG CD C 42.77 0.20 . 431 43 ARG N N 121.25 0.20 . 432 44 GLN H H 8.64 0.02 . 433 44 GLN HA H 4.44 0.02 . 434 44 GLN HB2 H 1.88 0.02 . 435 44 GLN HB3 H 2.03 0.02 . 436 44 GLN HG2 H 2.25 0.02 . 437 44 GLN HG3 H 2.30 0.02 . 438 44 GLN HE21 H 7.42 0.02 . 439 44 GLN HE22 H 6.74 0.02 . 440 44 GLN CA C 55.00 0.20 . 441 44 GLN CB C 30.08 0.20 . 442 44 GLN CG C 33.90 0.20 . 443 44 GLN N N 123.25 0.20 . 444 44 GLN NE2 N 111.38 0.20 . 445 45 GLY H H 8.74 0.02 . 446 45 GLY HA2 H 3.52 0.02 . 447 45 GLY HA3 H 3.98 0.02 . 448 45 GLY C C 174.89 0.20 . 449 45 GLY CA C 45.07 0.20 . 450 45 GLY N N 112.26 0.20 . 451 46 PHE H H 8.59 0.02 . 452 46 PHE HA H 4.43 0.02 . 453 46 PHE HB2 H 2.61 0.02 . 454 46 PHE HB3 H 2.97 0.02 . 455 46 PHE HD1 H 7.12 0.02 . 456 46 PHE HE1 H 7.21 0.02 . 457 46 PHE C C 175.72 0.20 . 458 46 PHE CA C 57.73 0.20 . 459 46 PHE CB C 38.79 0.20 . 460 46 PHE CD1 C 130.18 0.20 . 461 46 PHE CE1 C 130.18 0.20 . 462 46 PHE N N 122.27 0.20 . 463 47 PHE H H 7.93 0.02 . 464 47 PHE HA H 4.75 0.02 . 465 47 PHE HB2 H 3.01 0.02 . 466 47 PHE HB3 H 3.23 0.02 . 467 47 PHE HD1 H 7.29 0.02 . 468 47 PHE C C 174.63 0.20 . 469 47 PHE CA C 56.82 0.20 . 470 47 PHE CB C 40.63 0.20 . 471 47 PHE CD1 C 130.78 0.20 . 472 47 PHE N N 116.90 0.20 . 473 48 ALA H H 8.39 0.02 . 474 48 ALA HA H 4.78 0.02 . 475 48 ALA HB H 1.28 0.02 . 476 48 ALA C C 177.18 0.20 . 477 48 ALA CA C 51.42 0.20 . 478 48 ALA CB C 19.96 0.20 . 479 48 ALA N N 123.24 0.20 . 480 49 VAL H H 8.51 0.02 . 481 49 VAL HA H 4.44 0.02 . 482 49 VAL HB H 2.08 0.02 . 483 49 VAL HG1 H 0.91 0.02 . 484 49 VAL HG2 H 0.93 0.02 . 485 49 VAL C C 175.12 0.20 . 486 49 VAL CA C 60.31 0.20 . 487 49 VAL CB C 34.69 0.20 . 488 49 VAL CG1 C 20.02 0.20 . 489 49 VAL CG2 C 21.48 0.20 . 490 49 VAL N N 117.58 0.20 . 491 50 GLN H H 8.54 0.02 . 492 50 GLN HA H 4.84 0.02 . 493 50 GLN HB2 H 1.92 0.02 . 494 50 GLN HB3 H 2.06 0.02 . 495 50 GLN HG2 H 2.30 0.02 . 496 50 GLN HG3 H 2.30 0.02 . 497 50 GLN HE21 H 7.21 0.02 . 498 50 GLN HE22 H 6.86 0.02 . 499 50 GLN C C 176.00 0.20 . 500 50 GLN CA C 54.86 0.20 . 501 50 GLN CB C 30.14 0.20 . 502 50 GLN CG C 34.03 0.20 . 503 50 GLN N N 121.97 0.20 . 504 50 GLN NE2 N 112.33 0.20 . 505 51 GLN H H 8.99 0.02 . 506 51 GLN HA H 4.74 0.02 . 507 51 GLN HB2 H 1.80 0.02 . 508 51 GLN HB3 H 2.03 0.02 . 509 51 GLN HG2 H 2.23 0.02 . 510 51 GLN HG3 H 2.23 0.02 . 511 51 GLN HE21 H 7.44 0.02 . 512 51 GLN HE22 H 6.97 0.02 . 513 51 GLN C C 174.86 0.20 . 514 51 GLN CA C 53.38 0.20 . 515 51 GLN CB C 32.73 0.20 . 516 51 GLN CG C 33.54 0.20 . 517 51 GLN N N 120.34 0.20 . 518 51 GLN NE2 N 112.61 0.20 . 519 52 THR H H 8.55 0.02 . 520 52 THR HA H 3.98 0.02 . 521 52 THR HB H 3.83 0.02 . 522 52 THR HG2 H 1.11 0.02 . 523 52 THR C C 173.86 0.20 . 524 52 THR CA C 64.05 0.20 . 525 52 THR CB C 68.91 0.20 . 526 52 THR CG2 C 21.70 0.20 . 527 52 THR N N 117.41 0.20 . 528 53 CYS H H 8.30 0.02 . 529 53 CYS HA H 4.30 0.02 . 530 53 CYS HB2 H 2.12 0.02 . 531 53 CYS HB3 H 3.07 0.02 . 532 53 CYS CA C 56.89 0.20 . 533 53 CYS CB C 31.59 0.20 . 534 53 CYS N N 128.31 0.20 . 535 54 PRO HA H 4.49 0.02 . 536 54 PRO HB2 H 1.99 0.02 . 537 54 PRO HB3 H 2.22 0.02 . 538 54 PRO HG2 H 1.79 0.02 . 539 54 PRO HG3 H 2.01 0.02 . 540 54 PRO HD2 H 3.85 0.02 . 541 54 PRO HD3 H 4.01 0.02 . 542 54 PRO C C 177.35 0.20 . 543 54 PRO CA C 63.18 0.20 . 544 54 PRO CB C 31.77 0.20 . 545 54 PRO CG C 26.52 0.20 . 546 54 PRO CD C 50.78 0.20 . 547 55 HIS H H 9.00 0.02 . 548 55 HIS HA H 4.63 0.02 . 549 55 HIS HB2 H 2.87 0.02 . 550 55 HIS HB3 H 3.34 0.02 . 551 55 HIS HD1 H 7.07 0.02 . 552 55 HIS C C 176.64 0.20 . 553 55 HIS CA C 57.00 0.20 . 554 55 HIS CB C 33.04 0.20 . 555 55 HIS CD2 C 116.36 0.20 . 556 55 HIS N N 123.49 0.20 . 557 56 CYS H H 7.95 0.02 . 558 56 CYS HA H 4.85 0.02 . 559 56 CYS HB2 H 2.63 0.02 . 560 56 CYS HB3 H 3.31 0.02 . 561 56 CYS C C 177.73 0.20 . 562 56 CYS CA C 57.58 0.20 . 563 56 CYS CB C 31.68 0.20 . 564 56 CYS N N 113.10 0.20 . 565 57 GLN H H 7.78 0.02 . 566 57 GLN HA H 4.04 0.02 . 567 57 GLN HB2 H 2.30 0.02 . 568 57 GLN HB3 H 2.37 0.02 . 569 57 GLN HG2 H 2.32 0.02 . 570 57 GLN HG3 H 2.69 0.02 . 571 57 GLN HE21 H 7.46 0.02 . 572 57 GLN HE22 H 6.76 0.02 . 573 57 GLN C C 176.16 0.20 . 574 57 GLN CA C 57.17 0.20 . 575 57 GLN CB C 25.90 0.20 . 576 57 GLN CG C 34.09 0.20 . 577 57 GLN N N 117.16 0.20 . 578 57 GLN NE2 N 113.42 0.20 . 579 58 GLY H H 8.16 0.02 . 580 58 GLY HA2 H 4.44 0.02 . 581 58 GLY HA3 H 4.44 0.02 . 582 58 GLY C C 174.82 0.20 . 583 58 GLY CA C 44.86 0.20 . 584 58 GLY N N 104.15 0.20 . 585 59 ARG H H 7.71 0.02 . 586 59 ARG HA H 4.15 0.02 . 587 59 ARG HB2 H 2.14 0.02 . 588 59 ARG HB3 H 2.14 0.02 . 589 59 ARG HG2 H 1.74 0.02 . 590 59 ARG HG3 H 1.86 0.02 . 591 59 ARG HD2 H 3.29 0.02 . 592 59 ARG HD3 H 3.32 0.02 . 593 59 ARG HE H 6.93 0.02 . 594 59 ARG C C 178.27 0.20 . 595 59 ARG CA C 58.15 0.20 . 596 59 ARG CB C 31.86 0.20 . 597 59 ARG CG C 27.79 0.20 . 598 59 ARG CD C 43.22 0.20 . 599 59 ARG N N 119.21 0.20 . 600 59 ARG NE N 83.90 0.20 . 601 60 GLY H H 9.90 0.02 . 602 60 GLY HA2 H 3.36 0.02 . 603 60 GLY HA3 H 4.14 0.02 . 604 60 GLY C C 173.22 0.20 . 605 60 GLY CA C 44.29 0.20 . 606 60 GLY N N 107.85 0.20 . 607 61 THR H H 6.94 0.02 . 608 61 THR HA H 5.00 0.02 . 609 61 THR HB H 3.87 0.02 . 610 61 THR HG2 H 1.02 0.02 . 611 61 THR C C 172.79 0.20 . 612 61 THR CA C 58.01 0.20 . 613 61 THR CB C 72.38 0.20 . 614 61 THR CG2 C 21.71 0.20 . 615 61 THR N N 107.09 0.20 . 616 62 LEU H H 9.14 0.02 . 617 62 LEU HA H 4.57 0.02 . 618 62 LEU HB2 H 1.54 0.02 . 619 62 LEU HB3 H 1.38 0.02 . 620 62 LEU HG H 1.33 0.02 . 621 62 LEU HD1 H 0.72 0.02 . 622 62 LEU HD2 H 0.69 0.02 . 623 62 LEU C C 175.35 0.20 . 624 62 LEU CA C 52.98 0.20 . 625 62 LEU CB C 44.09 0.20 . 626 62 LEU CG C 27.03 0.20 . 627 62 LEU CD1 C 25.64 0.20 . 628 62 LEU CD2 C 23.21 0.20 . 629 62 LEU N N 118.06 0.20 . 630 63 ILE H H 8.67 0.02 . 631 63 ILE HA H 4.09 0.02 . 632 63 ILE HB H 1.73 0.02 . 633 63 ILE HG12 H 1.50 0.02 . 634 63 ILE HG2 H 0.83 0.02 . 635 63 ILE HD1 H 0.67 0.02 . 636 63 ILE C C 175.71 0.20 . 637 63 ILE CA C 60.12 0.20 . 638 63 ILE CB C 38.70 0.20 . 639 63 ILE CG1 C 27.47 0.20 . 640 63 ILE CG2 C 13.01 0.20 . 641 63 ILE CD1 C 17.46 0.20 . 642 63 ILE N N 122.03 0.20 . 643 64 LYS H H 8.48 0.02 . 644 64 LYS HA H 4.15 0.02 . 645 64 LYS HB2 H 1.81 0.02 . 646 64 LYS HG2 H 1.43 0.02 . 647 64 LYS HD2 H 1.69 0.02 . 648 64 LYS HE2 H 3.00 0.02 . 649 64 LYS C C 176.27 0.20 . 650 64 LYS CA C 57.36 0.20 . 651 64 LYS CB C 32.31 0.20 . 652 64 LYS CG C 24.74 0.20 . 653 64 LYS CD C 28.65 0.20 . 654 64 LYS CE C 41.78 0.20 . 655 64 LYS N N 125.86 0.20 . 656 65 ASP H H 8.18 0.02 . 657 65 ASP HA H 5.21 0.02 . 658 65 ASP HB2 H 2.45 0.02 . 659 65 ASP HB3 H 2.69 0.02 . 660 65 ASP CA C 50.13 0.20 . 661 65 ASP CB C 42.17 0.20 . 662 65 ASP N N 117.42 0.20 . 663 66 PRO HA H 4.43 0.02 . 664 66 PRO HB2 H 2.25 0.02 . 665 66 PRO HB3 H 1.80 0.02 . 666 66 PRO HG2 H 1.89 0.02 . 667 66 PRO HG3 H 1.98 0.02 . 668 66 PRO HD2 H 3.52 0.02 . 669 66 PRO HD3 H 3.82 0.02 . 670 66 PRO C C 176.28 0.20 . 671 66 PRO CA C 61.92 0.20 . 672 66 PRO CB C 31.56 0.20 . 673 66 PRO CG C 27.04 0.20 . 674 66 PRO CD C 50.66 0.20 . 675 67 CYS H H 8.11 0.02 . 676 67 CYS HA H 3.76 0.02 . 677 67 CYS HB2 H 2.14 0.02 . 678 67 CYS HB3 H 2.91 0.02 . 679 67 CYS C C 176.95 0.20 . 680 67 CYS CA C 59.24 0.20 . 681 67 CYS CB C 31.44 0.20 . 682 67 CYS N N 123.09 0.20 . 683 68 ASN H H 8.80 0.02 . 684 68 ASN HA H 4.40 0.02 . 685 68 ASN HB2 H 2.81 0.02 . 686 68 ASN HB3 H 2.81 0.02 . 687 68 ASN HD21 H 7.66 0.02 . 688 68 ASN HD22 H 7.02 0.02 . 689 68 ASN C C 175.35 0.20 . 690 68 ASN CA C 54.53 0.20 . 691 68 ASN CB C 39.01 0.20 . 692 68 ASN N N 124.29 0.20 . 693 68 ASN ND2 N 113.20 0.20 . 694 69 LYS H H 8.93 0.02 . 695 69 LYS HA H 4.19 0.02 . 696 69 LYS HB2 H 1.59 0.02 . 697 69 LYS HB3 H 1.81 0.02 . 698 69 LYS HG2 H 1.27 0.02 . 699 69 LYS HG3 H 1.36 0.02 . 700 69 LYS HD2 H 1.62 0.02 . 701 69 LYS HD3 H 1.62 0.02 . 702 69 LYS HE2 H 3.02 0.02 . 703 69 LYS HE3 H 3.02 0.02 . 704 69 LYS C C 176.65 0.20 . 705 69 LYS CA C 58.34 0.20 . 706 69 LYS CB C 32.34 0.20 . 707 69 LYS CG C 26.23 0.20 . 708 69 LYS CD C 29.85 0.20 . 709 69 LYS CE C 42.08 0.20 . 710 69 LYS N N 121.77 0.20 . 711 70 CYS H H 7.58 0.02 . 712 70 CYS HA H 4.69 0.02 . 713 70 CYS HB2 H 2.56 0.02 . 714 70 CYS HB3 H 3.18 0.02 . 715 70 CYS C C 177.77 0.20 . 716 70 CYS CA C 57.24 0.20 . 717 70 CYS CB C 31.77 0.20 . 718 70 CYS N N 112.24 0.20 . 719 71 HIS H H 7.59 0.02 . 720 71 HIS HA H 4.42 0.02 . 721 71 HIS HB2 H 3.40 0.02 . 722 71 HIS HB3 H 3.36 0.02 . 723 71 HIS HD1 H 7.04 0.02 . 724 71 HIS C C 175.12 0.20 . 725 71 HIS CA C 56.86 0.20 . 726 71 HIS CB C 26.72 0.20 . 727 71 HIS N N 118.31 0.20 . 728 72 GLY H H 7.96 0.02 . 729 72 GLY HA2 H 4.29 0.02 . 730 72 GLY HA3 H 4.66 0.02 . 731 72 GLY C C 174.97 0.20 . 732 72 GLY CA C 44.37 0.20 . 733 72 GLY N N 103.12 0.20 . 734 73 HIS H H 7.74 0.02 . 735 73 HIS HA H 4.55 0.02 . 736 73 HIS HB2 H 3.34 0.02 . 737 73 HIS HB3 H 3.34 0.02 . 738 73 HIS HD1 H 7.27 0.02 . 739 73 HIS C C 177.59 0.20 . 740 73 HIS CA C 57.73 0.20 . 741 73 HIS CB C 31.72 0.20 . 742 73 HIS CD2 C 119.48 0.20 . 743 73 HIS N N 117.54 0.20 . 744 74 GLY H H 9.79 0.02 . 745 74 GLY HA2 H 3.42 0.02 . 746 74 GLY HA3 H 3.96 0.02 . 747 74 GLY C C 172.56 0.20 . 748 74 GLY CA C 45.08 0.20 . 749 74 GLY N N 108.97 0.20 . 750 75 ARG H H 6.97 0.02 . 751 75 ARG HA H 5.09 0.02 . 752 75 ARG HB2 H 1.48 0.02 . 753 75 ARG HB3 H 1.72 0.02 . 754 75 ARG HG2 H 1.56 0.02 . 755 75 ARG HG3 H 1.46 0.02 . 756 75 ARG HD2 H 3.05 0.02 . 757 75 ARG C C 174.56 0.20 . 758 75 ARG CA C 53.57 0.20 . 759 75 ARG CB C 34.58 0.20 . 760 75 ARG CG C 26.63 0.20 . 761 75 ARG CD C 43.22 0.20 . 762 75 ARG N N 115.08 0.20 . 763 76 VAL H H 9.10 0.02 . 764 76 VAL HA H 4.52 0.02 . 765 76 VAL HB H 2.13 0.02 . 766 76 VAL HG1 H 0.80 0.02 . 767 76 VAL HG2 H 0.86 0.02 . 768 76 VAL C C 174.66 0.20 . 769 76 VAL CA C 59.44 0.20 . 770 76 VAL CB C 35.15 0.20 . 771 76 VAL CG1 C 19.34 0.20 . 772 76 VAL CG2 C 21.80 0.20 . 773 76 VAL N N 114.03 0.20 . 774 77 GLU H H 8.69 0.02 . 775 77 GLU HA H 4.49 0.02 . 776 77 GLU HB2 H 1.96 0.02 . 777 77 GLU HB3 H 1.96 0.02 . 778 77 GLU HG2 H 2.27 0.02 . 779 77 GLU HG3 H 2.10 0.02 . 780 77 GLU C C 176.95 0.20 . 781 77 GLU CA C 56.47 0.20 . 782 77 GLU CB C 30.15 0.20 . 783 77 GLU CG C 36.62 0.20 . 784 77 GLU N N 121.97 0.20 . 785 78 ARG H H 8.75 0.02 . 786 78 ARG HA H 4.34 0.02 . 787 78 ARG HB2 H 1.69 0.02 . 788 78 ARG HB3 H 1.82 0.02 . 789 78 ARG HG2 H 1.43 0.02 . 790 78 ARG HG3 H 1.43 0.02 . 791 78 ARG HD2 H 3.01 0.02 . 792 78 ARG C C 175.78 0.20 . 793 78 ARG CA C 55.99 0.20 . 794 78 ARG CB C 30.94 0.20 . 795 78 ARG CG C 27.00 0.20 . 796 78 ARG CD C 43.24 0.20 . 797 78 ARG N N 123.72 0.20 . 798 79 SER H H 8.23 0.02 . 799 79 SER HA H 4.27 0.02 . 800 79 SER HB2 H 3.85 0.02 . 801 79 SER CA C 59.71 0.20 . 802 79 SER CB C 64.57 0.20 . 803 79 SER N N 123.23 0.20 . stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full "Delaglio et al J. Biomol. NMR 6 277 (1995)" save_ save_ref_2 _Saveframe_category citation _Citation_full "Johnson and Blevins J. Chem. Phys. 29, 1012 (1994)" save_