data_6055 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N resonance assignment of the 23 kDa organomercurial lyase in its free and mercury-bound forms ; _BMRB_accession_number 6055 _BMRB_flat_file_name bmr6055.str _Entry_type original _Submission_date 2003-12-19 _Accession_date 2003-12-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Di Lello' Paola . . 2 Benison Gregory . . 3 Omichinski James . . 4 Legault Pascale . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 852 "13C chemical shifts" 670 "15N chemical shifts" 178 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-07-06 original author . stop_ _Original_release_date 2004-07-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 15N, and 13C resonance assignment of the 23 kDa organomercurial lyase MerB in its free and mercury-bound forms ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15213467 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Di Lello' Paola . . 2 Benison Gregory C. . 3 Omichinski James G. . 4 Legault Pascale . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 29 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 457 _Page_last 458 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_system_merB _Saveframe_category molecular_system _Mol_system_name 'merB / Hg / DTT complex' _Abbreviation_common merB _Enzyme_commission_number 4.99.1.2 loop_ _Mol_system_component_name _Mol_label merB $merB 'MERCURY (II) ION' $HG 2,3-DIHYDROXY-1,4-DITHIOBUTANE $DTT stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'other bound and free' loop_ _Biological_function 'organomercurial lyase' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_merB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Organomercurial Lyase' _Abbreviation_common merB _Molecular_mass . _Mol_thiol_state 'other bound and free' _Details ; C159, C160, C117 are free C96, DTT S1, and DTT S4 are part of a trigonal HgS3 complex ; ############################## # Polymer residue sequence # ############################## _Residue_count 212 _Mol_residue_sequence ; MKLAPYILELLTSVNRTNGT ADLLVPLLRELAKGRPVSRT TLAGILDWPAERVAAVLEQA TSTEYDKDGNIIGYGLTLRE TSYVFEIDDRRLYAWCALDT LIFPALIGRTARVSSHCAAT GAPVSLTVSPSEIQAVEPAG MAVSLVLPQEAADVRQSFCC HVHFFASVPTAEDWASKHQG LEGLAIVSVHEAFGLGQEFN RHLLQTMSSRTP ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 LEU 4 ALA 5 PRO 6 TYR 7 ILE 8 LEU 9 GLU 10 LEU 11 LEU 12 THR 13 SER 14 VAL 15 ASN 16 ARG 17 THR 18 ASN 19 GLY 20 THR 21 ALA 22 ASP 23 LEU 24 LEU 25 VAL 26 PRO 27 LEU 28 LEU 29 ARG 30 GLU 31 LEU 32 ALA 33 LYS 34 GLY 35 ARG 36 PRO 37 VAL 38 SER 39 ARG 40 THR 41 THR 42 LEU 43 ALA 44 GLY 45 ILE 46 LEU 47 ASP 48 TRP 49 PRO 50 ALA 51 GLU 52 ARG 53 VAL 54 ALA 55 ALA 56 VAL 57 LEU 58 GLU 59 GLN 60 ALA 61 THR 62 SER 63 THR 64 GLU 65 TYR 66 ASP 67 LYS 68 ASP 69 GLY 70 ASN 71 ILE 72 ILE 73 GLY 74 TYR 75 GLY 76 LEU 77 THR 78 LEU 79 ARG 80 GLU 81 THR 82 SER 83 TYR 84 VAL 85 PHE 86 GLU 87 ILE 88 ASP 89 ASP 90 ARG 91 ARG 92 LEU 93 TYR 94 ALA 95 TRP 96 CYS 97 ALA 98 LEU 99 ASP 100 THR 101 LEU 102 ILE 103 PHE 104 PRO 105 ALA 106 LEU 107 ILE 108 GLY 109 ARG 110 THR 111 ALA 112 ARG 113 VAL 114 SER 115 SER 116 HIS 117 CYS 118 ALA 119 ALA 120 THR 121 GLY 122 ALA 123 PRO 124 VAL 125 SER 126 LEU 127 THR 128 VAL 129 SER 130 PRO 131 SER 132 GLU 133 ILE 134 GLN 135 ALA 136 VAL 137 GLU 138 PRO 139 ALA 140 GLY 141 MET 142 ALA 143 VAL 144 SER 145 LEU 146 VAL 147 LEU 148 PRO 149 GLN 150 GLU 151 ALA 152 ALA 153 ASP 154 VAL 155 ARG 156 GLN 157 SER 158 PHE 159 CYS 160 CYS 161 HIS 162 VAL 163 HIS 164 PHE 165 PHE 166 ALA 167 SER 168 VAL 169 PRO 170 THR 171 ALA 172 GLU 173 ASP 174 TRP 175 ALA 176 SER 177 LYS 178 HIS 179 GLN 180 GLY 181 LEU 182 GLU 183 GLY 184 LEU 185 ALA 186 ILE 187 VAL 188 SER 189 VAL 190 HIS 191 GLU 192 ALA 193 PHE 194 GLY 195 LEU 196 GLY 197 GLN 198 GLU 199 PHE 200 ASN 201 ARG 202 HIS 203 LEU 204 LEU 205 GLN 206 THR 207 MET 208 SER 209 SER 210 ARG 211 THR 212 PRO stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 SWISS-PROT Q91UN2 'Alkylmercury lyase (Organomercurial lyase)' 100.00 212 99.53 99.53 7.75e-120 SWISS-PROT P77072 'Alkylmercury lyase (Organomercurial lyase)' 100.00 212 100.00 100.00 1.51e-120 SWISS-PROT P62225 'Alkylmercury lyase (Organomercurial lyase)' 100.00 212 99.53 99.53 7.75e-120 SWISS-PROT P08664 'Alkylmercury lyase (Organomercurial lyase)' 100.00 212 99.53 99.53 7.75e-120 REF YP_758686 'alkylmercury lyase [Pseudomonas aeruginosa]' 100.00 212 99.53 99.53 7.75e-120 REF YP_001102036 'alkylmercury lyase [Salmonella enterica subsp. enterica serovar Newport str. SL254]' 100.00 212 99.53 99.53 7.75e-120 REF NP_361074 'alkylmercury lyase [Plasmid pSB102]' 100.00 212 99.53 99.53 7.75e-120 GenBank ABO41205 'alkylmercury lyase MerB [Salmonella enterica subsp. enterica serovar Newport str. SL254]' 100.00 212 99.53 99.53 7.75e-120 GenBank AAR91470 'MerB [Klebsiella pneumoniae]' 100.00 212 99.53 99.53 7.75e-120 GenBank AAD46510 'organomercurial lyase [Escherichia coli]' 100.00 212 98.58 99.06 2.60e-118 GenBank AAB49639 'MerB [Escherichia coli]' 100.00 212 100.00 100.00 1.51e-120 GenBank AAA88369 'organomercurial lyase' 100.00 212 99.53 99.53 7.75e-120 EMBL CAK12695 'MerB protein [Pseudomonas aeruginosa]' 100.00 212 99.53 99.53 7.75e-120 EMBL CAC79205 'MerB protein [Plasmid pSB102]' 100.00 212 99.53 99.53 7.75e-120 DBJ BAA36432 'MerB2 [Pseudomonas sp. K-62]' 100.00 212 99.06 99.06 2.54e-119 PDB 1S6L 'Solution Structure Of Merb, The Organomercurial Lyase Involved In The Bacterial Mercury Resistance System' 100.00 212 100.00 100.00 1.51e-120 BMRB 6047 'Organomercurial Lyase' 100.00 212 100.00 100.00 1.51e-120 stop_ save_ ############# # Ligands # ############# save_HG _Saveframe_category ligand _Mol_type non-polymer _Name_common "HG (MERCURY (II) ION)" _BMRB_code . _PDB_code HG _Molecular_mass 200.590 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 16 16:13:25 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons HG HG HG . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_DTT _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 2,3-DIHYDROXY-1,4-DITHIOBUTANE _Abbreviation_common DTT _BMRB_code DTT _PDB_code DTT _Molecular_mass 154.251 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . _Synonym 1,4-DITHIOTHREITOL loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? HO2 HO2 H . 0 . ? HO3 HO3 H . 0 . ? HS1 HS1 H . 0 . ? HS2 HS2 H . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? S1 S1 S . 0 . ? S4 S4 S . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING S1 C1 ? ? SING S1 HS1 ? ? SING C1 C2 ? ? SING C1 H11 ? ? SING C1 H12 ? ? SING C2 O2 ? ? SING C2 C3 ? ? SING C2 H2 ? ? SING O2 HO2 ? ? SING C3 O3 ? ? SING C3 C4 ? ? SING C3 H3 ? ? SING O3 HO3 ? ? SING C4 S4 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING S4 HS2 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Plasmid $merB 'Escherichia coli' 562 Bacteria . Escherichia coli R831b 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 $merB 'recombinant technology' 'E. coli' . . BL21(DE3) Pet21b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '13C, 15N double labeled sample in H2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $merB 1.2 mM '[U-98% 15N; U-98% 13C]' 'sodium phosphate' 10 mM . 'sodium chloride' 10 mM . DTT 7.5 mM . EDTA 1 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '15N, 13C double-labeled sample in D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $merB 1.2 mM '[U-98% 15N; U-98% 13C]' 'sodium phosphate' 10 mM . 'sodium chloride' 10 mM . DTT 7.5 mM . EDTA 1 mM . D2O 99.9 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '15N, 13C, partially deuterated sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $merB 1.2 mM '[U-98% 15N; U-98% 13C; U-70% 2H]' 'sodium phosphate' 10 mM . 'sodium chloride' 10 mM . DTT 7.5 mM . EDTA 1 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.0 loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.3 loop_ _Task 'peak assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_(HB)CBCA(CO)NNH_3 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CBCA(CO)NNH _Sample_label . save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HCCH-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label . save_ save_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_CT-HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name CT-HNCA _Sample_label . save_ save_CT-HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name CT-HN(CO)CA _Sample_label . save_ save_C(CC)TOCSY-NNH_9 _Saveframe_category NMR_applied_experiment _Experiment_name C(CC)TOCSY-NNH _Sample_label . save_ save_H(CC-CO)NH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name H(CC-CO)NH-TOCSY _Sample_label . save_ save_13C-filtered_1D_WATERGATE_11 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-filtered 1D WATERGATE' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CBCA(CO)NNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name CT-HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name CT-HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name C(CC)TOCSY-NNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name H(CC-CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-filtered 1D WATERGATE' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_h2o _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 0.05 na temperature 300 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 internal indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 internal indirect . . . 0.251449530 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 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) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N HSQC' HNCACB (HB)CBCA(CO)NNH HNCO HCCH-COSY HCCH-TOCSY CT-HNCA CT-HN(CO)CA C(CC)TOCSY-NNH H(CC-CO)NH-TOCSY '13C-filtered 1D WATERGATE' stop_ _Sample_conditions_label $h2o _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name merB _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 26 PRO HA H 4.08 0.014 1 2 . 26 PRO HB2 H 1.40 0.014 2 3 . 26 PRO HB3 H 2.12 0.014 2 4 . 26 PRO HG2 H 1.39 0.014 2 5 . 26 PRO HG3 H 1.76 0.014 2 6 . 26 PRO HD2 H 3.88 0.014 1 7 . 26 PRO HD3 H 3.88 0.014 1 8 . 26 PRO C C 179.30 0.14 1 9 . 26 PRO CA C 65.78 0.14 1 10 . 26 PRO CB C 31.27 0.14 1 11 . 27 LEU H H 7.81 0.014 1 12 . 27 LEU HA H 3.91 0.014 1 13 . 27 LEU C C 177.93 0.14 1 14 . 27 LEU CA C 58.61 0.14 1 15 . 27 LEU CB C 41.12 0.14 1 16 . 27 LEU N N 117.27 0.26 1 17 . 28 LEU H H 8.73 0.014 1 18 . 28 LEU HA H 3.70 0.014 1 19 . 28 LEU HB2 H 1.83 0.014 1 20 . 28 LEU HB3 H 1.83 0.014 1 21 . 28 LEU HG H 1.74 0.014 1 22 . 28 LEU HD1 H 0.42 0.014 2 23 . 28 LEU HD2 H 0.26 0.014 2 24 . 28 LEU C C 178.83 0.14 1 25 . 28 LEU CA C 58.36 0.14 1 26 . 28 LEU CB C 42.24 0.14 1 27 . 28 LEU CG C 26.26 0.14 1 28 . 28 LEU CD1 C 27.27 0.14 2 29 . 28 LEU CD2 C 23.01 0.14 2 30 . 28 LEU N N 120.39 0.26 1 31 . 29 ARG H H 7.82 0.014 1 32 . 29 ARG HA H 3.66 0.014 1 33 . 29 ARG HB2 H 1.87 0.014 2 34 . 29 ARG HB3 H 1.85 0.014 2 35 . 29 ARG HG2 H 1.65 0.014 2 36 . 29 ARG HG3 H 1.38 0.014 2 37 . 29 ARG HD2 H 3.12 0.014 1 38 . 29 ARG HD3 H 3.12 0.014 1 39 . 29 ARG C C 178.25 0.14 1 40 . 29 ARG CA C 59.91 0.14 1 41 . 29 ARG CB C 30.04 0.14 1 42 . 29 ARG CG C 27.59 0.14 1 43 . 29 ARG N N 114.94 0.26 1 44 . 30 GLU H H 7.92 0.014 1 45 . 30 GLU HA H 4.51 0.014 1 46 . 30 GLU HB2 H 2.17 0.014 2 47 . 30 GLU HB3 H 2.02 0.014 2 48 . 30 GLU C C 181.11 0.14 1 49 . 30 GLU CA C 58.36 0.14 1 50 . 30 GLU CB C 29.92 0.14 1 51 . 30 GLU CG C 36.03 0.14 1 52 . 30 GLU N N 118.80 0.26 1 53 . 31 LEU H H 9.19 0.014 1 54 . 31 LEU HA H 3.88 0.014 1 55 . 31 LEU HB2 H 1.72 0.014 2 56 . 31 LEU HB3 H 1.00 0.014 2 57 . 31 LEU HG H 1.48 0.014 1 58 . 31 LEU HD1 H 0.66 0.014 2 59 . 31 LEU C C 178.49 0.14 1 60 . 31 LEU CA C 58.35 0.14 1 61 . 31 LEU CB C 42.42 0.14 1 62 . 31 LEU CG C 27.58 0.14 1 63 . 31 LEU CD1 C 22.79 0.14 2 64 . 31 LEU CD2 C 25.58 0.14 2 65 . 31 LEU N N 125.66 0.26 1 66 . 32 ALA H H 7.76 0.014 1 67 . 32 ALA HA H 3.91 0.014 1 68 . 32 ALA HB H 1.31 0.014 1 69 . 32 ALA C C 177.47 0.14 1 70 . 32 ALA CA C 53.64 0.14 1 71 . 32 ALA CB C 17.44 0.14 1 72 . 32 ALA N N 117.30 0.26 1 73 . 33 LYS H H 7.39 0.014 1 74 . 33 LYS HA H 4.06 0.014 1 75 . 33 LYS HB2 H 1.99 0.014 1 76 . 33 LYS HB3 H 1.99 0.014 1 77 . 33 LYS HD2 H 1.66 0.014 1 78 . 33 LYS HD3 H 1.66 0.014 1 79 . 33 LYS HE2 H 2.94 0.014 2 80 . 33 LYS HE3 H 2.80 0.014 2 81 . 33 LYS C C 178.91 0.14 1 82 . 33 LYS CA C 57.80 0.14 1 83 . 33 LYS CB C 32.52 0.14 1 84 . 33 LYS CD C 29.93 0.14 1 85 . 33 LYS N N 115.24 0.26 1 86 . 34 GLY H H 8.62 0.014 1 87 . 34 GLY HA2 H 4.11 0.014 2 88 . 34 GLY HA3 H 3.87 0.014 2 89 . 34 GLY C C 172.86 0.14 1 90 . 34 GLY CA C 46.02 0.14 1 91 . 34 GLY N N 104.21 0.26 1 92 . 35 ARG H H 7.53 0.014 1 93 . 35 ARG HA H 5.03 0.014 1 94 . 35 ARG HB2 H 1.60 0.014 2 95 . 35 ARG HB3 H 1.90 0.014 2 96 . 35 ARG CA C 52.70 0.14 1 97 . 35 ARG CB C 31.18 0.14 1 98 . 35 ARG N N 117.64 0.26 1 99 . 36 PRO HA H 3.95 0.014 1 100 . 36 PRO HB2 H 2.08 0.014 2 101 . 36 PRO HB3 H 1.61 0.014 2 102 . 36 PRO C C 175.85 0.14 1 103 . 36 PRO CA C 62.96 0.14 1 104 . 36 PRO CB C 33.36 0.14 1 105 . 37 VAL H H 8.94 0.014 1 106 . 37 VAL HA H 4.30 0.014 1 107 . 37 VAL HB H 1.93 0.014 1 108 . 37 VAL HG1 H 0.96 0.014 2 109 . 37 VAL HG2 H 0.88 0.014 2 110 . 37 VAL C C 175.20 0.14 1 111 . 37 VAL CA C 61.09 0.14 1 112 . 37 VAL CB C 34.62 0.14 1 113 . 37 VAL CG1 C 21.45 0.14 2 114 . 37 VAL CG2 C 20.81 0.14 2 115 . 37 VAL N N 123.43 0.26 1 116 . 38 SER H H 9.10 0.014 1 117 . 38 SER HA H 4.97 0.014 1 118 . 38 SER HB2 H 4.00 0.014 2 119 . 38 SER HB3 H 4.35 0.014 2 120 . 38 SER C C 176.10 0.14 1 121 . 38 SER CA C 57.28 0.14 1 122 . 38 SER CB C 64.95 0.14 1 123 . 38 SER N N 124.42 0.26 1 124 . 39 ARG H H 9.56 0.014 1 125 . 39 ARG HA H 3.90 0.014 1 126 . 39 ARG HB2 H 1.92 0.014 1 127 . 39 ARG HB3 H 1.92 0.014 1 128 . 39 ARG HG2 H 1.57 0.014 2 129 . 39 ARG HG3 H 1.99 0.014 2 130 . 39 ARG HD2 H 3.38 0.014 2 131 . 39 ARG HD3 H 3.20 0.014 2 132 . 39 ARG C C 179.21 0.14 1 133 . 39 ARG CA C 60.54 0.14 1 134 . 39 ARG CB C 30.07 0.14 1 135 . 39 ARG CG C 29.01 0.14 1 136 . 39 ARG CD C 43.76 0.14 1 137 . 39 ARG N N 122.40 0.26 1 138 . 40 THR H H 8.13 0.014 1 139 . 40 THR HA H 4.06 0.014 1 140 . 40 THR HB H 4.13 0.014 1 141 . 40 THR HG2 H 1.28 0.014 1 142 . 40 THR C C 177.29 0.14 1 143 . 40 THR CA C 66.14 0.14 1 144 . 40 THR CB C 68.55 0.14 1 145 . 40 THR CG2 C 22.03 0.14 2 146 . 40 THR N N 114.16 0.26 1 147 . 41 THR H H 8.13 0.014 1 148 . 41 THR HA H 3.93 0.014 1 149 . 41 THR HB H 4.33 0.014 1 150 . 41 THR HG2 H 1.15 0.014 1 151 . 41 THR C C 176.94 0.14 1 152 . 41 THR CA C 66.00 0.14 1 153 . 41 THR CB C 67.82 0.14 1 154 . 41 THR CG2 C 21.83 0.14 2 155 . 41 THR N N 123.41 0.26 1 156 . 42 LEU H H 7.91 0.014 1 157 . 42 LEU HA H 3.85 0.014 1 158 . 42 LEU HB2 H 1.45 0.014 2 159 . 42 LEU HB3 H 1.74 0.014 2 160 . 42 LEU HG H 1.50 0.014 1 161 . 42 LEU HD1 H 0.75 0.014 1 162 . 42 LEU HD2 H 0.75 0.014 1 163 . 42 LEU C C 177.04 0.14 1 164 . 42 LEU CA C 57.66 0.14 1 165 . 42 LEU CB C 41.94 0.14 1 166 . 42 LEU CG C 25.24 0.14 1 167 . 42 LEU CD1 C 23.15 0.14 2 168 . 42 LEU CD2 C 23.20 0.14 2 169 . 42 LEU N N 121.49 0.26 1 170 . 43 ALA H H 8.26 0.014 1 171 . 43 ALA HA H 3.79 0.014 1 172 . 43 ALA HB H 1.66 0.014 1 173 . 43 ALA C C 179.78 0.14 1 174 . 43 ALA CA C 56.07 0.14 1 175 . 43 ALA CB C 17.14 0.14 1 176 . 43 ALA N N 120.05 0.26 1 177 . 44 GLY H H 7.73 0.014 1 178 . 44 GLY HA2 H 3.93 0.014 1 179 . 44 GLY HA3 H 3.93 0.014 1 180 . 44 GLY C C 176.47 0.14 1 181 . 44 GLY CA C 46.81 0.14 1 182 . 44 GLY N N 103.37 0.26 1 183 . 45 ILE H H 7.81 0.014 1 184 . 45 ILE HA H 3.76 0.014 1 185 . 45 ILE HB H 1.77 0.014 1 186 . 45 ILE HG12 H 1.62 0.014 2 187 . 45 ILE HG13 H 1.11 0.014 2 188 . 45 ILE HG2 H 0.80 0.014 1 189 . 45 ILE HD1 H 0.67 0.014 1 190 . 45 ILE C C 178.02 0.14 1 191 . 45 ILE CA C 64.57 0.14 1 192 . 45 ILE CB C 38.77 0.14 1 193 . 45 ILE CG1 C 28.38 0.14 2 194 . 45 ILE CG2 C 17.00 0.14 2 195 . 45 ILE CD1 C 14.12 0.14 2 196 . 45 ILE N N 121.87 0.26 1 197 . 46 LEU H H 7.52 0.014 1 198 . 46 LEU HA H 3.71 0.014 1 199 . 46 LEU HB2 H -0.14 0.014 2 200 . 46 LEU HB3 H 0.84 0.014 2 201 . 46 LEU HG H 1.27 0.014 1 202 . 46 LEU HD1 H 0.25 0.014 2 203 . 46 LEU HD2 H -0.38 0.014 2 204 . 46 LEU C C 176.56 0.14 1 205 . 46 LEU CA C 55.10 0.14 1 206 . 46 LEU CB C 40.96 0.14 1 207 . 46 LEU CG C 26.09 0.14 1 208 . 46 LEU CD1 C 22.68 0.14 2 209 . 46 LEU CD2 C 25.33 0.14 2 210 . 46 LEU N N 118.29 0.26 1 211 . 47 ASP H H 7.92 0.014 1 212 . 47 ASP HA H 4.32 0.014 1 213 . 47 ASP HB2 H 2.46 0.014 2 214 . 47 ASP HB3 H 3.36 0.014 2 215 . 47 ASP C C 175.46 0.14 1 216 . 47 ASP CA C 55.05 0.14 1 217 . 47 ASP CB C 39.48 0.14 1 218 . 47 ASP N N 117.90 0.26 1 219 . 48 TRP H H 8.16 0.014 1 220 . 48 TRP HA H 5.45 0.014 1 221 . 48 TRP HB2 H 2.73 0.014 2 222 . 48 TRP HB3 H 2.71 0.014 2 223 . 48 TRP CA C 51.77 0.14 1 224 . 48 TRP CB C 33.49 0.14 1 225 . 48 TRP N N 118.01 0.26 1 226 . 49 PRO HA H 4.68 0.014 1 227 . 49 PRO HB2 H 2.06 0.014 1 228 . 49 PRO HB3 H 2.06 0.014 1 229 . 49 PRO HG2 H 2.08 0.014 2 230 . 49 PRO HG3 H 2.13 0.014 2 231 . 49 PRO HD2 H 3.73 0.014 2 232 . 49 PRO HD3 H 3.40 0.014 2 233 . 49 PRO C C 178.83 0.14 1 234 . 49 PRO CA C 62.04 0.14 1 235 . 49 PRO CB C 32.34 0.14 1 236 . 49 PRO CG C 27.82 0.14 1 237 . 49 PRO CD C 50.44 0.14 1 238 . 50 ALA H H 9.15 0.014 1 239 . 50 ALA HA H 3.81 0.014 1 240 . 50 ALA HB H 1.45 0.014 1 241 . 50 ALA C C 180.40 0.14 1 242 . 50 ALA CA C 55.90 0.14 1 243 . 50 ALA CB C 18.02 0.14 1 244 . 50 ALA N N 127.52 0.26 1 245 . 51 GLU H H 9.67 0.014 1 246 . 51 GLU HA H 4.13 0.014 1 247 . 51 GLU HB2 H 2.04 0.014 1 248 . 51 GLU HB3 H 2.04 0.014 1 249 . 51 GLU HG2 H 2.32 0.014 2 250 . 51 GLU HG3 H 2.38 0.014 2 251 . 51 GLU C C 178.81 0.14 1 252 . 51 GLU CA C 59.72 0.14 1 253 . 51 GLU CB C 28.45 0.14 1 254 . 51 GLU CG C 36.36 0.14 1 255 . 51 GLU N N 116.28 0.26 1 256 . 52 ARG H H 7.56 0.014 1 257 . 52 ARG HA H 4.25 0.014 1 258 . 52 ARG HB2 H 1.83 0.014 1 259 . 52 ARG HB3 H 1.83 0.014 1 260 . 52 ARG HG2 H 1.42 0.014 2 261 . 52 ARG HG3 H 1.14 0.014 2 262 . 52 ARG C C 178.16 0.14 1 263 . 52 ARG CA C 58.61 0.14 1 264 . 52 ARG CB C 30.64 0.14 1 265 . 52 ARG CG C 26.96 0.14 1 266 . 52 ARG CD C 42.74 0.14 1 267 . 52 ARG N N 121.66 0.26 1 268 . 53 VAL H H 7.31 0.014 1 269 . 53 VAL HA H 3.71 0.014 1 270 . 53 VAL HB H 2.44 0.014 1 271 . 53 VAL HG1 H 1.16 0.014 2 272 . 53 VAL HG2 H 1.03 0.014 2 273 . 53 VAL C C 177.41 0.14 1 274 . 53 VAL CA C 67.18 0.14 1 275 . 53 VAL CB C 31.98 0.14 1 276 . 53 VAL CG1 C 23.82 0.14 2 277 . 53 VAL CG2 C 22.12 0.14 2 278 . 53 VAL N N 118.25 0.26 1 279 . 54 ALA H H 8.10 0.014 1 280 . 54 ALA HA H 3.95 0.014 1 281 . 54 ALA HB H 1.46 0.014 1 282 . 54 ALA C C 179.29 0.14 1 283 . 54 ALA CA C 55.75 0.14 1 284 . 54 ALA CB C 18.02 0.14 1 285 . 54 ALA N N 118.61 0.26 1 286 . 55 ALA H H 7.70 0.014 1 287 . 55 ALA HA H 4.17 0.014 1 288 . 55 ALA HB H 1.56 0.014 1 289 . 55 ALA C C 180.68 0.14 1 290 . 55 ALA CA C 54.50 0.14 1 291 . 55 ALA CB C 18.23 0.14 1 292 . 55 ALA N N 119.60 0.26 1 293 . 56 VAL H H 7.83 0.014 1 294 . 56 VAL HA H 3.79 0.014 1 295 . 56 VAL HB H 2.31 0.014 1 296 . 56 VAL HG1 H 1.24 0.014 2 297 . 56 VAL HG2 H 1.09 0.014 2 298 . 56 VAL C C 179.25 0.14 1 299 . 56 VAL CA C 66.31 0.14 1 300 . 56 VAL CB C 32.05 0.14 1 301 . 56 VAL CG1 C 23.20 0.14 1 302 . 56 VAL CG2 C 23.20 0.14 1 303 . 56 VAL N N 118.00 0.26 1 304 . 57 LEU H H 8.30 0.014 1 305 . 57 LEU HA H 4.21 0.014 1 306 . 57 LEU HB2 H 2.00 0.014 1 307 . 57 LEU HB3 H 2.00 0.014 1 308 . 57 LEU HG H 1.73 0.014 1 309 . 57 LEU HD1 H 0.84 0.014 1 310 . 57 LEU HD2 H 0.84 0.014 1 311 . 57 LEU C C 180.22 0.14 1 312 . 57 LEU CA C 58.08 0.14 1 313 . 57 LEU CB C 41.05 0.14 1 314 . 57 LEU CG C 27.32 0.14 1 315 . 57 LEU CD1 C 22.80 0.14 2 316 . 57 LEU CD2 C 22.8 0.14 2 317 . 57 LEU N N 119.00 0.26 1 318 . 58 GLU H H 8.40 0.014 1 319 . 58 GLU HA H 4.08 0.014 1 320 . 58 GLU HB2 H 2.36 0.014 2 321 . 58 GLU HB3 H 2.40 0.014 2 322 . 58 GLU HG2 H 2.25 0.014 2 323 . 58 GLU HG3 H 2.38 0.014 2 324 . 58 GLU C C 178.12 0.14 1 325 . 58 GLU CA C 58.92 0.14 1 326 . 58 GLU CB C 29.63 0.14 1 327 . 58 GLU CG C 36.39 0.14 1 328 . 58 GLU N N 119.23 0.26 1 329 . 59 GLN H H 7.09 0.014 1 330 . 59 GLN HA H 4.36 0.014 1 331 . 59 GLN HB2 H 2.42 0.014 1 332 . 59 GLN HB3 H 2.42 0.014 1 333 . 59 GLN HG2 H 2.66 0.014 2 334 . 59 GLN HG3 H 2.53 0.014 2 335 . 59 GLN HE21 H 7.59 0.014 2 336 . 59 GLN HE22 H 6.98 0.014 2 337 . 59 GLN C C 175.73 0.14 1 338 . 59 GLN CA C 55.78 0.14 1 339 . 59 GLN CB C 29.18 0.14 1 340 . 59 GLN CG C 33.82 0.14 1 341 . 59 GLN N N 113.16 0.26 1 342 . 59 GLN NE2 N 113.75 0.26 2 343 . 60 ALA H H 7.70 0.014 1 344 . 60 ALA HA H 5.01 0.014 1 345 . 60 ALA HB H 1.52 0.014 1 346 . 60 ALA C C 178.66 0.14 1 347 . 60 ALA CA C 50.86 0.14 1 348 . 60 ALA CB C 17.19 0.14 1 349 . 60 ALA N N 125.97 0.26 1 350 . 61 THR H H 7.87 0.014 1 351 . 61 THR HA H 4.14 0.014 1 352 . 61 THR HB H 4.51 0.014 1 353 . 61 THR HG2 H 1.41 0.014 1 354 . 61 THR C C 176.60 0.14 1 355 . 61 THR CA C 65.02 0.14 1 356 . 61 THR CB C 68.75 0.14 1 357 . 61 THR CG2 C 22.11 0.14 2 358 . 61 THR N N 113.09 0.26 1 359 . 62 SER H H 8.66 0.014 1 360 . 62 SER HA H 4.43 0.014 1 361 . 62 SER HB2 H 4.11 0.014 2 362 . 62 SER HB3 H 3.96 0.014 2 363 . 62 SER C C 173.08 0.14 1 364 . 62 SER CA C 59.35 0.14 1 365 . 62 SER CB C 63.52 0.14 1 366 . 62 SER N N 116.96 0.26 1 367 . 63 THR H H 7.65 0.014 1 368 . 63 THR HA H 4.09 0.014 1 369 . 63 THR HB H 4.10 0.014 1 370 . 63 THR HG2 H 0.93 0.014 1 371 . 63 THR C C 173.89 0.14 1 372 . 63 THR CA C 65.92 0.14 1 373 . 63 THR CB C 69.07 0.14 1 374 . 63 THR CG2 C 22.08 0.14 2 375 . 63 THR N N 117.41 0.26 1 376 . 64 GLU H H 9.11 0.014 1 377 . 64 GLU HA H 4.56 0.014 1 378 . 64 GLU HB2 H 2.15 0.014 2 379 . 64 GLU HB3 H 2.37 0.014 2 380 . 64 GLU C C 175.29 0.14 1 381 . 64 GLU CA C 55.59 0.14 1 382 . 64 GLU CB C 33.53 0.14 1 383 . 64 GLU N N 126.19 0.26 1 384 . 65 TYR H H 8.79 0.014 1 385 . 65 TYR HA H 5.78 0.014 1 386 . 65 TYR HB2 H 2.71 0.014 2 387 . 65 TYR HB3 H 3.08 0.014 2 388 . 65 TYR C C 176.70 0.14 1 389 . 65 TYR CA C 56.35 0.14 1 390 . 65 TYR CB C 43.02 0.14 1 391 . 65 TYR N N 122.11 0.26 1 392 . 66 ASP H H 8.75 0.014 1 393 . 66 ASP HA H 4.85 0.014 1 394 . 66 ASP HB2 H 3.38 0.014 2 395 . 66 ASP HB3 H 2.72 0.014 2 396 . 66 ASP CA C 51.79 0.14 1 397 . 66 ASP CB C 42.09 0.14 1 398 . 66 ASP N N 120.03 0.26 1 399 . 67 LYS HA H 4.12 0.014 1 400 . 67 LYS HB2 H 1.90 0.014 2 401 . 67 LYS HB3 H 1.92 0.014 2 402 . 67 LYS HG2 H 1.42 0.014 1 403 . 67 LYS HG3 H 1.42 0.014 1 404 . 67 LYS HD2 H 1.72 0.014 2 405 . 67 LYS HD3 H 1.67 0.014 2 406 . 67 LYS HE2 H 3.00 0.014 1 407 . 67 LYS HE3 H 3.00 0.014 1 408 . 67 LYS C C 176.78 0.14 1 409 . 67 LYS CA C 58.34 0.14 1 410 . 67 LYS CB C 31.69 0.14 1 411 . 67 LYS CG C 23.91 0.14 1 412 . 67 LYS CD C 29.04 0.14 1 413 . 67 LYS CE C 41.87 0.14 1 414 . 68 ASP H H 7.86 0.014 1 415 . 68 ASP HA H 4.83 0.014 1 416 . 68 ASP HB2 H 2.62 0.014 2 417 . 68 ASP HB3 H 2.86 0.014 2 418 . 68 ASP C C 176.28 0.14 1 419 . 68 ASP CA C 54.31 0.14 1 420 . 68 ASP CB C 42.18 0.14 1 421 . 68 ASP N N 118.78 0.26 1 422 . 69 GLY H H 8.19 0.014 1 423 . 69 GLY HA2 H 4.21 0.014 2 424 . 69 GLY HA3 H 3.60 0.014 2 425 . 69 GLY C C 175.14 0.14 1 426 . 69 GLY CA C 45.61 0.14 1 427 . 69 GLY N N 108.24 0.26 1 428 . 70 ASN H H 8.79 0.014 1 429 . 70 ASN HA H 4.85 0.014 1 430 . 70 ASN HB2 H 2.04 0.014 2 431 . 70 ASN HB3 H 2.90 0.014 2 432 . 70 ASN C C 174.83 0.14 1 433 . 70 ASN CA C 53.04 0.14 1 434 . 70 ASN CB C 39.56 0.14 1 435 . 70 ASN N N 119.82 0.26 1 436 . 71 ILE H H 9.32 0.014 1 437 . 71 ILE HA H 3.96 0.014 1 438 . 71 ILE HB H 1.96 0.014 1 439 . 71 ILE HG12 H 1.85 0.014 2 440 . 71 ILE HG13 H 1.86 0.014 2 441 . 71 ILE HG2 H 0.86 0.014 1 442 . 71 ILE HD1 H 0.94 0.014 1 443 . 71 ILE C C 176.32 0.14 1 444 . 71 ILE CA C 63.27 0.14 1 445 . 71 ILE CB C 39.34 0.14 1 446 . 71 ILE CG1 C 29.52 0.14 2 447 . 71 ILE CG2 C 19.04 0.14 2 448 . 71 ILE CD1 C 16.03 0.14 2 449 . 71 ILE N N 122.86 0.26 1 450 . 72 ILE H H 8.84 0.014 1 451 . 72 ILE HA H 4.60 0.014 1 452 . 72 ILE HB H 2.04 0.014 1 453 . 72 ILE HG12 H 1.03 0.014 1 454 . 72 ILE HG13 H 1.03 0.014 1 455 . 72 ILE HG2 H 0.88 0.014 1 456 . 72 ILE HD1 H 0.75 0.014 1 457 . 72 ILE C C 174.10 0.14 1 458 . 72 ILE CA C 60.24 0.14 1 459 . 72 ILE CB C 40.47 0.14 1 460 . 72 ILE CG1 C 26.50 0.14 2 461 . 72 ILE CG2 C 19.58 0.14 2 462 . 72 ILE CD1 C 14.69 0.14 2 463 . 72 ILE N N 118.22 0.26 1 464 . 73 GLY H H 7.42 0.014 1 465 . 73 GLY HA2 H 5.01 0.014 2 466 . 73 GLY HA3 H 4.52 0.014 2 467 . 73 GLY CA C 47.01 0.14 1 468 . 73 GLY N N 107.52 0.26 1 469 . 74 TYR H H 8.22 0.014 1 470 . 74 TYR N N 126.89 0.26 1 471 . 75 GLY HA2 H 3.70 0.014 2 472 . 75 GLY HA3 H 3.40 0.014 2 473 . 75 GLY C C 173.46 0.14 1 474 . 75 GLY CA C 47.55 0.14 1 475 . 76 LEU H H 7.00 0.014 1 476 . 76 LEU HA H 4.58 0.014 1 477 . 76 LEU HB2 H 1.04 0.014 1 478 . 76 LEU HB3 H 1.04 0.014 1 479 . 76 LEU HG H 1.16 0.014 1 480 . 76 LEU HD1 H 0.41 0.014 2 481 . 76 LEU HD2 H 0.56 0.014 2 482 . 76 LEU C C 174.84 0.14 1 483 . 76 LEU CA C 53.18 0.14 1 484 . 76 LEU CB C 44.01 0.14 1 485 . 76 LEU CG C 26.71 0.14 1 486 . 76 LEU CD1 C 25.40 0.14 2 487 . 76 LEU CD2 C 25.4 0.14 2 488 . 76 LEU N N 126.18 0.26 1 489 . 77 THR H H 9.15 0.014 1 490 . 77 THR HA H 5.64 0.014 1 491 . 77 THR HB H 3.93 0.014 1 492 . 77 THR HG2 H 1.39 0.014 1 493 . 77 THR CA C 57.76 0.14 1 494 . 77 THR CB C 69.20 0.14 1 495 . 77 THR CG2 C 22.33 0.14 2 496 . 77 THR N N 118.95 0.26 1 497 . 78 LEU H H 8.21 0.014 1 498 . 78 LEU HA H 4.66 0.014 1 499 . 78 LEU HB2 H 1.64 0.014 2 500 . 78 LEU HB3 H 1.82 0.014 2 501 . 78 LEU HG H 2.02 0.014 1 502 . 78 LEU HD1 H 0.80 0.014 2 503 . 78 LEU HD2 H 0.73 0.014 2 504 . 78 LEU C C 178.18 0.14 1 505 . 78 LEU CA C 54.18 0.14 1 506 . 78 LEU CB C 41.87 0.14 1 507 . 78 LEU CG C 27.17 0.14 1 508 . 78 LEU CD1 C 22.43 0.14 2 509 . 78 LEU CD2 C 24.28 0.14 2 510 . 78 LEU N N 122.68 0.26 1 511 . 79 ARG H H 8.66 0.014 1 512 . 79 ARG HA H 4.22 0.014 1 513 . 79 ARG HB2 H 1.55 0.014 2 514 . 79 ARG HB3 H 1.67 0.014 2 515 . 79 ARG HG2 H 2.00 0.014 2 516 . 79 ARG HG3 H 1.55 0.014 2 517 . 79 ARG HD2 H 2.77 0.014 1 518 . 79 ARG HD3 H 2.77 0.014 1 519 . 79 ARG C C 173.58 0.14 1 520 . 79 ARG CA C 55.05 0.14 1 521 . 79 ARG CB C 31.16 0.14 1 522 . 79 ARG CG C 27.31 0.14 1 523 . 79 ARG CD C 43.42 0.14 1 524 . 79 ARG N N 123.59 0.26 1 525 . 80 GLU H H 7.72 0.014 1 526 . 80 GLU HA H 4.02 0.014 1 527 . 80 GLU HB2 H 1.81 0.014 2 528 . 80 GLU HB3 H 1.50 0.014 2 529 . 80 GLU HG2 H 1.94 0.014 2 530 . 80 GLU HG3 H 1.85 0.014 2 531 . 80 GLU C C 175.86 0.14 1 532 . 80 GLU CA C 57.51 0.14 1 533 . 80 GLU CB C 30.07 0.14 1 534 . 80 GLU CG C 35.91 0.14 1 535 . 80 GLU N N 122.30 0.26 1 536 . 81 THR H H 6.30 0.014 1 537 . 81 THR HA H 4.63 0.014 1 538 . 81 THR HB H 4.86 0.014 1 539 . 81 THR HG2 H 1.33 0.014 1 540 . 81 THR C C 174.06 0.14 1 541 . 81 THR CA C 58.94 0.14 1 542 . 81 THR CB C 72.99 0.14 1 543 . 81 THR CG2 C 22.04 0.14 2 544 . 81 THR N N 115.17 0.26 1 545 . 82 SER H H 8.40 0.014 1 546 . 82 SER HA H 4.31 0.014 1 547 . 82 SER HB2 H 3.63 0.014 2 548 . 82 SER HB3 H 3.30 0.014 2 549 . 82 SER C C 173.79 0.14 1 550 . 82 SER CA C 59.34 0.14 1 551 . 82 SER CB C 63.00 0.14 1 552 . 82 SER N N 110.52 0.26 1 553 . 83 TYR H H 8.93 0.014 1 554 . 83 TYR HA H 4.83 0.014 1 555 . 83 TYR HB2 H 2.53 0.014 2 556 . 83 TYR HB3 H 3.27 0.014 2 557 . 83 TYR C C 172.88 0.14 1 558 . 83 TYR CA C 57.32 0.14 1 559 . 83 TYR CB C 38.30 0.14 1 560 . 83 TYR N N 125.27 0.26 1 561 . 84 VAL H H 8.87 0.014 1 562 . 84 VAL HA H 4.07 0.014 1 563 . 84 VAL HB H 2.42 0.014 1 564 . 84 VAL HG1 H 0.86 0.014 2 565 . 84 VAL HG2 H 1.12 0.014 2 566 . 84 VAL C C 174.06 0.14 1 567 . 84 VAL CA C 63.84 0.14 1 568 . 84 VAL CB C 31.23 0.14 1 569 . 84 VAL CG1 C 21.99 0.14 1 570 . 84 VAL CG2 C 21.99 0.14 1 571 . 84 VAL N N 126.20 0.26 1 572 . 85 PHE H H 8.93 0.014 1 573 . 85 PHE HA H 4.68 0.014 1 574 . 85 PHE HB2 H 2.25 0.014 2 575 . 85 PHE HB3 H 2.26 0.014 2 576 . 85 PHE C C 172.29 0.14 1 577 . 85 PHE CA C 57.25 0.14 1 578 . 85 PHE CB C 41.95 0.14 1 579 . 85 PHE N N 132.27 0.26 1 580 . 86 GLU H H 8.58 0.014 1 581 . 86 GLU HA H 5.06 0.014 1 582 . 86 GLU HB2 H 1.96 0.014 2 583 . 86 GLU HB3 H 1.99 0.014 2 584 . 86 GLU HG2 H 2.14 0.014 2 585 . 86 GLU HG3 H 1.92 0.014 2 586 . 86 GLU C C 175.95 0.14 1 587 . 86 GLU CA C 55.81 0.14 1 588 . 86 GLU CB C 31.53 0.14 1 589 . 86 GLU CG C 37.77 0.14 1 590 . 86 GLU N N 124.60 0.26 1 591 . 87 ILE H H 8.07 0.014 1 592 . 87 ILE HA H 4.42 0.014 1 593 . 87 ILE HB H 1.61 0.014 1 594 . 87 ILE HG12 H 0.94 0.014 2 595 . 87 ILE HG13 H 1.55 0.014 2 596 . 87 ILE HG2 H 0.71 0.014 1 597 . 87 ILE HD1 H 0.88 0.014 1 598 . 87 ILE C C 174.83 0.14 1 599 . 87 ILE CA C 58.64 0.14 1 600 . 87 ILE CB C 41.02 0.14 1 601 . 87 ILE CG1 C 25.95 0.14 2 602 . 87 ILE CG2 C 18.26 0.14 2 603 . 87 ILE CD1 C 14.66 0.14 2 604 . 87 ILE N N 120.59 0.26 1 605 . 88 ASP H H 9.08 0.014 1 606 . 88 ASP HA H 4.12 0.014 1 607 . 88 ASP HB2 H 2.81 0.014 2 608 . 88 ASP HB3 H 2.76 0.014 2 609 . 88 ASP C C 174.84 0.14 1 610 . 88 ASP CA C 56.19 0.14 1 611 . 88 ASP CB C 39.39 0.14 1 612 . 88 ASP N N 123.92 0.26 1 613 . 89 ASP H H 8.47 0.014 1 614 . 89 ASP HA H 4.44 0.014 1 615 . 89 ASP HB2 H 2.91 0.014 2 616 . 89 ASP HB3 H 2.69 0.014 2 617 . 89 ASP C C 175.33 0.14 1 618 . 89 ASP CA C 54.30 0.14 1 619 . 89 ASP CB C 39.95 0.14 1 620 . 89 ASP N N 116.89 0.26 1 621 . 90 ARG H H 8.42 0.014 1 622 . 90 ARG HA H 4.61 0.014 1 623 . 90 ARG HB2 H 1.72 0.014 2 624 . 90 ARG HB3 H 1.98 0.014 2 625 . 90 ARG HG2 H 1.64 0.014 1 626 . 90 ARG HG3 H 1.64 0.014 1 627 . 90 ARG HD2 H 3.21 0.014 1 628 . 90 ARG HD3 H 3.21 0.014 1 629 . 90 ARG C C 174.06 0.14 1 630 . 90 ARG CA C 55.04 0.14 1 631 . 90 ARG CB C 32.15 0.14 1 632 . 90 ARG CG C 27.01 0.14 1 633 . 90 ARG CD C 43.22 0.14 1 634 . 90 ARG N N 120.28 0.26 1 635 . 91 ARG H H 8.51 0.014 1 636 . 91 ARG HA H 4.21 0.014 1 637 . 91 ARG HB2 H 1.74 0.014 2 638 . 91 ARG HB3 H 1.68 0.014 2 639 . 91 ARG HG2 H 1.27 0.014 2 640 . 91 ARG HG3 H 1.17 0.014 2 641 . 91 ARG HD2 H 3.15 0.014 1 642 . 91 ARG HD3 H 3.15 0.014 1 643 . 91 ARG C C 173.44 0.14 1 644 . 91 ARG CA C 56.57 0.14 1 645 . 91 ARG CB C 30.70 0.14 1 646 . 91 ARG CG C 27.87 0.14 1 647 . 91 ARG CD C 43.54 0.14 1 648 . 91 ARG N N 124.16 0.26 1 649 . 92 LEU H H 7.77 0.014 1 650 . 92 LEU HA H 4.57 0.014 1 651 . 92 LEU HB2 H 1.74 0.014 2 652 . 92 LEU HB3 H 2.23 0.014 2 653 . 92 LEU HG H 1.72 0.014 1 654 . 92 LEU HD1 H 0.97 0.014 2 655 . 92 LEU HD2 H 0.89 0.014 2 656 . 92 LEU C C 172.88 0.14 1 657 . 92 LEU CA C 52.92 0.14 1 658 . 92 LEU CB C 44.05 0.14 1 659 . 92 LEU CG C 28.42 0.14 1 660 . 92 LEU CD1 C 26.76 0.14 2 661 . 92 LEU CD2 C 24.85 0.14 2 662 . 92 LEU N N 129.08 0.26 1 663 . 93 TYR H H 8.21 0.014 1 664 . 93 TYR HA H 5.71 0.014 1 665 . 93 TYR HB2 H 3.80 0.014 2 666 . 93 TYR HB3 H 3.82 0.014 2 667 . 93 TYR C C 174.62 0.14 1 668 . 93 TYR CA C 56.33 0.14 1 669 . 93 TYR CB C 41.53 0.14 1 670 . 93 TYR N N 114.33 0.26 1 671 . 94 ALA H H 8.59 0.014 1 672 . 94 ALA HA H 5.88 0.014 1 673 . 94 ALA HB H 1.25 0.014 1 674 . 94 ALA C C 179.40 0.14 1 675 . 94 ALA CA C 48.95 0.14 1 676 . 94 ALA CB C 24.18 0.14 1 677 . 94 ALA N N 118.55 0.26 1 678 . 95 TRP H H 8.95 0.014 1 679 . 95 TRP HA H 4.81 0.014 1 680 . 95 TRP HB2 H 3.51 0.014 1 681 . 95 TRP HB3 H 3.51 0.014 1 682 . 95 TRP C C 175.88 0.14 1 683 . 95 TRP CA C 57.73 0.14 1 684 . 95 TRP CB C 31.42 0.14 1 685 . 95 TRP N N 119.55 0.26 1 686 . 96 CYS H H 7.07 0.014 1 687 . 96 CYS HA H 4.26 0.014 1 688 . 96 CYS HB2 H 3.56 0.014 2 689 . 96 CYS HB3 H 3.74 0.014 2 690 . 96 CYS C C 174.28 0.14 1 691 . 96 CYS CA C 56.95 0.14 1 692 . 96 CYS CB C 37.97 0.14 1 693 . 96 CYS N N 107.98 0.26 1 694 . 97 ALA H H 6.57 0.014 1 695 . 97 ALA HA H 2.89 0.014 1 696 . 97 ALA HB H -0.19 0.014 1 697 . 97 ALA C C 179.94 0.14 1 698 . 97 ALA CA C 54.75 0.14 1 699 . 97 ALA CB C 17.16 0.14 1 700 . 97 ALA N N 117.18 0.26 1 701 . 98 LEU H H 6.50 0.014 1 702 . 98 LEU HA H 3.57 0.014 1 703 . 98 LEU HB2 H 1.74 0.014 2 704 . 98 LEU HB3 H 1.75 0.014 2 705 . 98 LEU HG H 1.51 0.014 1 706 . 98 LEU HD1 H 0.56 0.014 2 707 . 98 LEU C C 177.53 0.14 1 708 . 98 LEU CA C 57.73 0.14 1 709 . 98 LEU CB C 42.13 0.14 1 710 . 98 LEU CG C 25.67 0.14 1 711 . 98 LEU N N 117.28 0.26 1 712 . 99 ASP H H 7.43 0.014 1 713 . 99 ASP HA H 3.57 0.014 1 714 . 99 ASP HB2 H 2.55 0.014 2 715 . 99 ASP HB3 H 2.09 0.014 2 716 . 99 ASP C C 175.57 0.14 1 717 . 99 ASP CA C 55.63 0.14 1 718 . 99 ASP CB C 38.81 0.14 1 719 . 99 ASP N N 119.83 0.26 1 720 . 100 THR H H 6.67 0.014 1 721 . 100 THR HA H 3.82 0.014 1 722 . 100 THR HB H 4.57 0.014 1 723 . 100 THR HG2 H 1.33 0.014 1 724 . 100 THR C C 172.39 0.14 1 725 . 100 THR CA C 65.09 0.14 1 726 . 100 THR CB C 67.68 0.14 1 727 . 100 THR CG2 C 23.22 0.14 2 728 . 100 THR N N 106.72 0.26 1 729 . 101 LEU H H 6.75 0.014 1 730 . 101 LEU HA H 4.59 0.014 1 731 . 101 LEU C C 179.30 0.14 1 732 . 101 LEU CA C 55.27 0.14 1 733 . 101 LEU CB C 42.29 0.14 1 734 . 101 LEU N N 112.92 0.26 1 735 . 102 ILE H H 7.21 0.014 1 736 . 102 ILE HA H 4.07 0.014 1 737 . 102 ILE HB H 1.96 0.014 1 738 . 102 ILE HG12 H 0.92 0.014 1 739 . 102 ILE HG13 H 0.92 0.014 1 740 . 102 ILE HD1 H 0.44 0.014 1 741 . 102 ILE C C 177.48 0.14 1 742 . 102 ILE CA C 63.16 0.14 1 743 . 102 ILE CB C 39.68 0.14 1 744 . 102 ILE CG2 C 18.86 0.14 2 745 . 102 ILE CD1 C 13.32 0.14 2 746 . 102 ILE N N 115.34 0.26 1 747 . 103 PHE H H 7.46 0.014 1 748 . 103 PHE HA H 4.66 0.014 1 749 . 103 PHE CA C 58.46 0.14 1 750 . 103 PHE CB C 36.36 0.14 1 751 . 103 PHE N N 116.82 0.26 1 752 . 104 PRO HA H 4.08 0.014 1 753 . 104 PRO HB2 H 1.40 0.014 2 754 . 104 PRO HB3 H 2.12 0.014 2 755 . 104 PRO HG2 H 1.90 0.014 2 756 . 104 PRO HG3 H 1.82 0.014 2 757 . 104 PRO HD2 H 3.46 0.014 2 758 . 104 PRO HD3 H 3.60 0.014 2 759 . 104 PRO C C 178.18 0.14 1 760 . 104 PRO CA C 65.85 0.14 1 761 . 104 PRO CB C 31.25 0.14 1 762 . 104 PRO CG C 28.33 0.14 1 763 . 104 PRO CD C 49.81 0.14 1 764 . 105 ALA H H 7.82 0.014 1 765 . 105 ALA HA H 4.07 0.014 1 766 . 105 ALA HB H 1.69 0.014 1 767 . 105 ALA C C 179.74 0.14 1 768 . 105 ALA CA C 54.78 0.14 1 769 . 105 ALA CB C 19.08 0.14 1 770 . 105 ALA N N 117.13 0.26 1 771 . 106 LEU H H 7.42 0.014 1 772 . 106 LEU HA H 4.25 0.014 1 773 . 106 LEU HB2 H 2.00 0.014 2 774 . 106 LEU HB3 H 1.37 0.014 2 775 . 106 LEU HG H 1.68 0.014 1 776 . 106 LEU HD1 H 0.91 0.014 1 777 . 106 LEU HD2 H 0.91 0.014 1 778 . 106 LEU C C 178.38 0.14 1 779 . 106 LEU CA C 57.12 0.14 1 780 . 106 LEU CB C 42.46 0.14 1 781 . 106 LEU CG C 26.77 0.14 1 782 . 106 LEU CD1 C 21.37 0.14 1 783 . 106 LEU CD2 C 21.37 0.14 1 784 . 106 LEU N N 115.90 0.26 1 785 . 107 ILE H H 8.22 0.014 1 786 . 107 ILE HA H 4.21 0.014 1 787 . 107 ILE HB H 1.95 0.014 1 788 . 107 ILE HG12 H 1.40 0.014 2 789 . 107 ILE HG13 H 1.35 0.014 2 790 . 107 ILE HG2 H 0.66 0.014 1 791 . 107 ILE HD1 H 0.80 0.014 1 792 . 107 ILE C C 176.06 0.14 1 793 . 107 ILE CA C 61.64 0.14 1 794 . 107 ILE CB C 38.67 0.14 1 795 . 107 ILE CG1 C 26.87 0.14 2 796 . 107 ILE CG2 C 17.15 0.14 2 797 . 107 ILE CD1 C 14.61 0.14 2 798 . 107 ILE N N 110.45 0.26 1 799 . 108 GLY H H 8.16 0.014 1 800 . 108 GLY HA2 H 3.77 0.014 2 801 . 108 GLY HA3 H 4.01 0.014 2 802 . 108 GLY C C 174.59 0.14 1 803 . 108 GLY CA C 46.66 0.14 1 804 . 108 GLY N N 111.91 0.26 1 805 . 109 ARG H H 7.74 0.014 1 806 . 109 ARG HA H 4.73 0.014 1 807 . 109 ARG HB2 H 1.30 0.014 2 808 . 109 ARG HB3 H 1.91 0.014 2 809 . 109 ARG HG2 H 1.92 0.014 2 810 . 109 ARG HG3 H 1.53 0.014 2 811 . 109 ARG HD2 H 3.18 0.014 2 812 . 109 ARG HD3 H 3.24 0.014 2 813 . 109 ARG C C 173.57 0.14 1 814 . 109 ARG CA C 53.36 0.14 1 815 . 109 ARG CB C 34.89 0.14 1 816 . 109 ARG CG C 26.32 0.14 1 817 . 109 ARG CD C 42.42 0.14 1 818 . 109 ARG N N 117.50 0.26 1 819 . 110 THR H H 8.10 0.014 1 820 . 110 THR HA H 4.67 0.014 1 821 . 110 THR HB H 3.87 0.014 1 822 . 110 THR HG2 H 0.92 0.014 1 823 . 110 THR C C 172.93 0.14 1 824 . 110 THR CA C 63.03 0.14 1 825 . 110 THR CB C 69.28 0.14 1 826 . 110 THR CG2 C 21.79 0.14 2 827 . 110 THR N N 115.89 0.26 1 828 . 111 ALA H H 8.97 0.014 1 829 . 111 ALA HA H 4.87 0.014 1 830 . 111 ALA HB H 0.29 0.014 1 831 . 111 ALA C C 175.69 0.14 1 832 . 111 ALA CA C 49.72 0.14 1 833 . 111 ALA CB C 23.73 0.14 1 834 . 111 ALA N N 129.38 0.26 1 835 . 112 ARG H H 8.64 0.014 1 836 . 112 ARG HA H 4.65 0.014 1 837 . 112 ARG HB2 H 1.64 0.014 1 838 . 112 ARG HB3 H 1.64 0.014 1 839 . 112 ARG HG2 H 1.57 0.014 1 840 . 112 ARG HG3 H 1.57 0.014 1 841 . 112 ARG C C 175.67 0.14 1 842 . 112 ARG CA C 55.60 0.14 1 843 . 112 ARG CB C 30.24 0.14 1 844 . 112 ARG N N 121.31 0.26 1 845 . 113 VAL H H 9.31 0.014 1 846 . 113 VAL HA H 5.24 0.014 1 847 . 113 VAL HB H 1.98 0.014 1 848 . 113 VAL HG1 H 1.15 0.014 2 849 . 113 VAL HG2 H 1.04 0.014 2 850 . 113 VAL C C 175.62 0.14 1 851 . 113 VAL CA C 60.54 0.14 1 852 . 113 VAL CB C 33.83 0.14 1 853 . 113 VAL CG1 C 20.46 0.14 2 854 . 113 VAL CG2 C 22.36 0.14 2 855 . 113 VAL N N 129.61 0.26 1 856 . 114 SER H H 8.77 0.014 1 857 . 114 SER HA H 5.10 0.014 1 858 . 114 SER HB2 H 3.88 0.014 1 859 . 114 SER HB3 H 3.88 0.014 1 860 . 114 SER C C 172.44 0.14 1 861 . 114 SER CA C 57.30 0.14 1 862 . 114 SER CB C 65.26 0.14 1 863 . 114 SER N N 120.08 0.26 1 864 . 115 SER H H 8.38 0.014 1 865 . 115 SER HA H 4.76 0.014 1 866 . 115 SER HB2 H 3.27 0.014 2 867 . 115 SER HB3 H 4.28 0.014 2 868 . 115 SER C C 174.63 0.14 1 869 . 115 SER CA C 55.51 0.14 1 870 . 115 SER CB C 64.01 0.14 1 871 . 115 SER N N 113.59 0.26 1 872 . 116 HIS H H 8.91 0.014 1 873 . 116 HIS HA H 5.13 0.014 1 874 . 116 HIS HB2 H 2.67 0.014 1 875 . 116 HIS HB3 H 2.67 0.014 1 876 . 116 HIS C C 173.40 0.14 1 877 . 116 HIS CA C 55.43 0.14 1 878 . 116 HIS CB C 32.79 0.14 1 879 . 116 HIS N N 118.29 0.26 1 880 . 117 CYS H H 9.64 0.014 1 881 . 117 CYS HA H 4.00 0.014 1 882 . 117 CYS HB2 H 3.03 0.014 1 883 . 117 CYS HB3 H 3.03 0.014 1 884 . 117 CYS C C 178.68 0.14 1 885 . 117 CYS CA C 59.44 0.14 1 886 . 117 CYS CB C 29.67 0.14 1 887 . 117 CYS N N 126.91 0.26 1 888 . 118 ALA H H 7.95 0.014 1 889 . 118 ALA HA H 3.88 0.014 1 890 . 118 ALA HB H 0.33 0.014 1 891 . 118 ALA C C 176.53 0.14 1 892 . 118 ALA CA C 53.88 0.14 1 893 . 118 ALA CB C 17.71 0.14 1 894 . 118 ALA N N 133.60 0.26 1 895 . 119 ALA H H 9.29 0.014 1 896 . 119 ALA HA H 4.82 0.014 1 897 . 119 ALA HB H 1.75 0.014 1 898 . 119 ALA C C 179.12 0.14 1 899 . 119 ALA CA C 53.90 0.14 1 900 . 119 ALA CB C 22.33 0.14 1 901 . 119 ALA N N 121.68 0.26 1 902 . 120 THR H H 10.00 0.014 1 903 . 120 THR HA H 4.68 0.014 1 904 . 120 THR HB H 4.47 0.014 1 905 . 120 THR HG2 H 1.41 0.014 1 906 . 120 THR C C 176.54 0.14 1 907 . 120 THR CA C 62.19 0.14 1 908 . 120 THR CB C 74.08 0.14 1 909 . 120 THR CG2 C 22.03 0.14 2 910 . 120 THR N N 113.14 0.26 1 911 . 121 GLY H H 8.41 0.014 1 912 . 121 GLY HA2 H 4.26 0.014 2 913 . 121 GLY HA3 H 3.72 0.014 2 914 . 121 GLY C C 173.03 0.14 1 915 . 121 GLY CA C 45.76 0.14 1 916 . 121 GLY N N 111.86 0.26 1 917 . 122 ALA H H 7.27 0.014 1 918 . 122 ALA HA H 4.60 0.014 1 919 . 122 ALA HB H 1.34 0.014 1 920 . 122 ALA CA C 50.90 0.14 1 921 . 122 ALA CB C 18.06 0.14 1 922 . 122 ALA N N 124.13 0.26 1 923 . 123 PRO HA H 4.38 0.014 1 924 . 123 PRO HB2 H 2.16 0.014 2 925 . 123 PRO HB3 H 1.85 0.014 2 926 . 123 PRO HG2 H 2.09 0.014 2 927 . 123 PRO HG3 H 2.13 0.014 2 928 . 123 PRO HD2 H 3.74 0.014 2 929 . 123 PRO HD3 H 3.98 0.014 2 930 . 123 PRO C C 176.04 0.14 1 931 . 123 PRO CA C 63.60 0.14 1 932 . 123 PRO CB C 32.15 0.14 1 933 . 123 PRO CG C 27.81 0.14 1 934 . 123 PRO CD C 50.38 0.14 1 935 . 124 VAL H H 7.67 0.014 1 936 . 124 VAL HA H 5.07 0.014 1 937 . 124 VAL HB H 1.98 0.014 1 938 . 124 VAL HG1 H 0.61 0.014 2 939 . 124 VAL HG2 H 0.19 0.014 2 940 . 124 VAL C C 174.66 0.14 1 941 . 124 VAL CA C 58.53 0.14 1 942 . 124 VAL CB C 34.22 0.14 1 943 . 124 VAL CG1 C 20.46 0.14 2 944 . 124 VAL CG2 C 19.14 0.14 2 945 . 124 VAL N N 114.37 0.26 1 946 . 125 SER H H 9.12 0.014 1 947 . 125 SER HA H 5.00 0.014 1 948 . 125 SER HB2 H 3.83 0.014 1 949 . 125 SER HB3 H 3.83 0.014 1 950 . 125 SER C C 171.28 0.14 1 951 . 125 SER CA C 57.83 0.14 1 952 . 125 SER CB C 65.75 0.14 1 953 . 125 SER N N 116.42 0.26 1 954 . 126 LEU H H 8.59 0.014 1 955 . 126 LEU HA H 4.95 0.014 1 956 . 126 LEU HB2 H 1.42 0.014 2 957 . 126 LEU HB3 H 1.83 0.014 2 958 . 126 LEU HG H 1.39 0.014 1 959 . 126 LEU HD1 H 0.46 0.014 2 960 . 126 LEU HD2 H 0.44 0.014 2 961 . 126 LEU C C 174.84 0.14 1 962 . 126 LEU CA C 55.95 0.14 1 963 . 126 LEU CB C 44.11 0.14 1 964 . 126 LEU CG C 27.59 0.14 1 965 . 126 LEU CD1 C 28.38 0.14 2 966 . 126 LEU CD2 C 25.40 0.14 2 967 . 126 LEU N N 116.46 0.26 1 968 . 127 THR H H 8.67 0.014 1 969 . 127 THR HA H 5.03 0.014 1 970 . 127 THR HB H 3.78 0.014 1 971 . 127 THR HG2 H 0.96 0.014 1 972 . 127 THR C C 173.61 0.14 1 973 . 127 THR CA C 62.16 0.14 1 974 . 127 THR CB C 69.91 0.14 1 975 . 127 THR CG2 C 21.85 0.14 2 976 . 127 THR N N 118.09 0.26 1 977 . 128 VAL H H 9.22 0.014 1 978 . 128 VAL HA H 4.47 0.014 1 979 . 128 VAL HB H 2.17 0.014 1 980 . 128 VAL HG1 H 0.93 0.014 2 981 . 128 VAL HG2 H 1.40 0.014 2 982 . 128 VAL C C 173.55 0.14 1 983 . 128 VAL CA C 61.64 0.14 1 984 . 128 VAL CB C 34.18 0.14 1 985 . 128 VAL CG1 C 21.28 0.14 2 986 . 128 VAL CG2 C 22.46 0.14 2 987 . 128 VAL N N 128.00 0.26 1 988 . 129 SER H H 9.13 0.014 1 989 . 129 SER HA H 5.30 0.014 1 990 . 129 SER HB2 H 3.78 0.014 2 991 . 129 SER HB3 H 4.39 0.014 2 992 . 129 SER CA C 55.66 0.14 1 993 . 129 SER CB C 65.14 0.14 1 994 . 129 SER N N 126.72 0.26 1 995 . 130 PRO HA H 3.97 0.014 1 996 . 130 PRO HB2 H 2.43 0.014 2 997 . 130 PRO HB3 H 1.92 0.014 2 998 . 130 PRO C C 176.00 0.14 1 999 . 130 PRO CA C 65.22 0.14 1 1000 . 130 PRO CB C 32.83 0.14 1 1001 . 131 SER H H 8.15 0.014 1 1002 . 131 SER HA H 4.81 0.014 1 1003 . 131 SER HB2 H 3.71 0.014 2 1004 . 131 SER HB3 H 3.94 0.014 2 1005 . 131 SER C C 173.97 0.14 1 1006 . 131 SER CA C 57.99 0.14 1 1007 . 131 SER CB C 65.75 0.14 1 1008 . 131 SER N N 105.74 0.26 1 1009 . 132 GLU H H 7.86 0.014 1 1010 . 132 GLU HA H 4.39 0.014 1 1011 . 132 GLU HB2 H 2.10 0.014 1 1012 . 132 GLU HB3 H 2.10 0.014 1 1013 . 132 GLU HG2 H 1.53 0.014 1 1014 . 132 GLU HG3 H 1.53 0.014 1 1015 . 132 GLU C C 180.34 0.14 1 1016 . 132 GLU CA C 55.72 0.14 1 1017 . 132 GLU CB C 32.28 0.14 1 1018 . 132 GLU CG C 34.70 0.14 1 1019 . 132 GLU N N 120.16 0.26 1 1020 . 133 ILE H H 7.93 0.014 1 1021 . 133 ILE HA H 4.60 0.014 1 1022 . 133 ILE HB H 1.45 0.014 1 1023 . 133 ILE HG12 H 0.55 0.014 2 1024 . 133 ILE HG13 H 0.96 0.014 2 1025 . 133 ILE HG2 H 0.44 0.014 1 1026 . 133 ILE HD1 H 0.28 0.014 1 1027 . 133 ILE C C 175.31 0.14 1 1028 . 133 ILE CA C 60.38 0.14 1 1029 . 133 ILE CB C 39.01 0.14 1 1030 . 133 ILE CG1 C 25.80 0.14 2 1031 . 133 ILE CG2 C 19.10 0.14 2 1032 . 133 ILE CD1 C 14.42 0.14 2 1033 . 133 ILE N N 114.85 0.26 1 1034 . 134 GLN H H 8.71 0.014 1 1035 . 134 GLN HA H 4.45 0.014 1 1036 . 134 GLN HB2 H 1.68 0.014 2 1037 . 134 GLN HB3 H 2.06 0.014 2 1038 . 134 GLN HG2 H 2.15 0.014 2 1039 . 134 GLN HG3 H 2.21 0.014 2 1040 . 134 GLN HE21 H 7.47 0.014 2 1041 . 134 GLN HE22 H 6.66 0.014 2 1042 . 134 GLN C C 174.09 0.14 1 1043 . 134 GLN CA C 54.87 0.14 1 1044 . 134 GLN CB C 32.06 0.14 1 1045 . 134 GLN CG C 33.91 0.14 1 1046 . 134 GLN N N 123.16 0.26 1 1047 . 134 GLN NE2 N 110.84 0.26 2 1048 . 135 ALA H H 8.27 0.014 1 1049 . 135 ALA HA H 4.19 0.014 1 1050 . 135 ALA HB H 1.28 0.014 1 1051 . 135 ALA C C 175.30 0.14 1 1052 . 135 ALA CA C 52.14 0.14 1 1053 . 135 ALA CB C 18.56 0.14 1 1054 . 135 ALA N N 121.75 0.26 1 1055 . 136 VAL H H 7.99 0.014 1 1056 . 136 VAL HA H 3.99 0.014 1 1057 . 136 VAL HB H 2.06 0.014 1 1058 . 136 VAL HG1 H 0.98 0.014 2 1059 . 136 VAL HG2 H 0.78 0.014 2 1060 . 136 VAL C C 174.62 0.14 1 1061 . 136 VAL CA C 62.73 0.14 1 1062 . 136 VAL CB C 32.31 0.14 1 1063 . 136 VAL CG1 C 21.94 0.14 2 1064 . 136 VAL CG2 C 21.73 0.14 2 1065 . 136 VAL N N 118.46 0.26 1 1066 . 137 GLU H H 8.82 0.014 1 1067 . 137 GLU HA H 4.75 0.014 1 1068 . 137 GLU HB2 H 1.78 0.014 2 1069 . 137 GLU HB3 H 1.89 0.014 2 1070 . 137 GLU CA C 52.44 0.14 1 1071 . 137 GLU CB C 32.62 0.14 1 1072 . 137 GLU N N 129.59 0.26 1 1073 . 138 PRO HA H 4.84 0.014 1 1074 . 138 PRO HB2 H 2.54 0.014 2 1075 . 138 PRO HB3 H 2.30 0.014 2 1076 . 138 PRO HG2 H 2.06 0.014 1 1077 . 138 PRO HG3 H 2.06 0.014 1 1078 . 138 PRO C C 176.78 0.14 1 1079 . 138 PRO CA C 62.73 0.14 1 1080 . 138 PRO CB C 34.84 0.14 1 1081 . 138 PRO CG C 25.40 0.14 1 1082 . 139 ALA H H 8.66 0.014 1 1083 . 139 ALA HA H 4.17 0.014 1 1084 . 139 ALA HB H 1.56 0.014 1 1085 . 139 ALA C C 179.75 0.14 1 1086 . 139 ALA CA C 54.98 0.14 1 1087 . 139 ALA CB C 18.22 0.14 1 1088 . 139 ALA N N 121.85 0.26 1 1089 . 140 GLY H H 8.43 0.014 1 1090 . 140 GLY HA2 H 3.79 0.014 2 1091 . 140 GLY HA3 H 4.35 0.014 2 1092 . 140 GLY C C 173.25 0.14 1 1093 . 140 GLY CA C 45.72 0.14 1 1094 . 140 GLY N N 104.90 0.26 1 1095 . 141 MET H H 6.92 0.014 1 1096 . 141 MET HA H 4.09 0.014 1 1097 . 141 MET HB2 H 2.49 0.014 2 1098 . 141 MET HB3 H 1.70 0.014 2 1099 . 141 MET HG2 H 2.45 0.014 2 1100 . 141 MET HG3 H 2.54 0.014 2 1101 . 141 MET C C 174.50 0.14 1 1102 . 141 MET CA C 57.55 0.14 1 1103 . 141 MET CB C 35.00 0.14 1 1104 . 141 MET CG C 30.30 0.14 1 1105 . 141 MET N N 118.04 0.26 1 1106 . 142 ALA H H 8.47 0.014 1 1107 . 142 ALA HA H 5.18 0.014 1 1108 . 142 ALA HB H 1.22 0.014 1 1109 . 142 ALA C C 174.66 0.14 1 1110 . 142 ALA CA C 50.16 0.14 1 1111 . 142 ALA CB C 24.14 0.14 1 1112 . 142 ALA N N 127.78 0.26 1 1113 . 143 VAL H H 9.31 0.014 1 1114 . 143 VAL HA H 5.59 0.014 1 1115 . 143 VAL HB H 1.49 0.014 1 1116 . 143 VAL HG1 H 0.75 0.014 2 1117 . 143 VAL HG2 H 0.57 0.014 2 1118 . 143 VAL C C 174.88 0.14 1 1119 . 143 VAL CA C 59.94 0.14 1 1120 . 143 VAL CB C 37.39 0.14 1 1121 . 143 VAL CG1 C 23.20 0.14 2 1122 . 143 VAL CG2 C 21.02 0.14 2 1123 . 143 VAL N N 119.58 0.26 1 1124 . 144 SER H H 8.30 0.014 1 1125 . 144 SER HA H 5.26 0.014 1 1126 . 144 SER HB2 H 4.01 0.014 2 1127 . 144 SER HB3 H 3.94 0.014 2 1128 . 144 SER C C 171.88 0.14 1 1129 . 144 SER CA C 55.95 0.14 1 1130 . 144 SER CB C 65.93 0.14 1 1131 . 144 SER N N 116.48 0.26 1 1132 . 145 LEU H H 8.79 0.014 1 1133 . 145 LEU HA H 4.59 0.014 1 1134 . 145 LEU HB2 H 1.04 0.014 1 1135 . 145 LEU HB3 H 1.04 0.014 1 1136 . 145 LEU C C 175.19 0.14 1 1137 . 145 LEU CA C 53.36 0.14 1 1138 . 145 LEU CB C 47.27 0.14 1 1139 . 145 LEU N N 116.52 0.26 1 1140 . 146 VAL H H 6.24 0.014 1 1141 . 146 VAL HA H 4.74 0.014 1 1142 . 146 VAL HB H 2.47 0.014 1 1143 . 146 VAL HG1 H 0.92 0.014 2 1144 . 146 VAL HG2 H 0.86 0.014 2 1145 . 146 VAL CA C 58.64 0.14 1 1146 . 146 VAL CB C 35.52 0.14 1 1147 . 146 VAL CG1 C 19.91 0.14 2 1148 . 146 VAL CG2 C 23.65 0.14 2 1149 . 146 VAL N N 107.32 0.26 1 1150 . 147 LEU H H 7.79 0.014 1 1151 . 147 LEU HA H 4.54 0.014 1 1152 . 147 LEU HB2 H 1.41 0.014 2 1153 . 147 LEU HB3 H 1.23 0.014 2 1154 . 147 LEU CA C 52.63 0.14 1 1155 . 147 LEU CB C 42.72 0.14 1 1156 . 147 LEU N N 120.08 0.26 1 1157 . 148 PRO CA C 58.41 0.14 1 1158 . 148 PRO CB C 31.77 0.14 1 1159 . 149 GLN H H 7.86 0.014 1 1160 . 149 GLN HA H 4.35 0.014 1 1161 . 149 GLN HB2 H 1.86 0.014 2 1162 . 149 GLN HB3 H 2.11 0.014 2 1163 . 149 GLN HG2 H 2.41 0.014 1 1164 . 149 GLN HG3 H 2.41 0.014 1 1165 . 149 GLN C C 176.13 0.14 1 1166 . 149 GLN CA C 54.10 0.14 1 1167 . 149 GLN CB C 30.51 0.14 1 1168 . 149 GLN CG C 33.77 0.14 1 1169 . 149 GLN N N 118.52 0.26 1 1170 . 150 GLU H H 8.59 0.014 1 1171 . 150 GLU HA H 4.24 0.014 1 1172 . 150 GLU HB2 H 2.00 0.014 1 1173 . 150 GLU HB3 H 2.00 0.014 1 1174 . 150 GLU HG2 H 2.19 0.014 1 1175 . 150 GLU HG3 H 2.19 0.014 1 1176 . 150 GLU C C 176.25 0.14 1 1177 . 150 GLU CA C 58.10 0.14 1 1178 . 150 GLU CB C 29.98 0.14 1 1179 . 150 GLU CG C 36.03 0.14 1 1180 . 150 GLU N N 123.89 0.26 1 1181 . 151 ALA H H 8.40 0.014 1 1182 . 151 ALA HA H 4.25 0.014 1 1183 . 151 ALA HB H 1.40 0.014 1 1184 . 151 ALA C C 176.44 0.14 1 1185 . 151 ALA CA C 52.53 0.14 1 1186 . 151 ALA CB C 18.70 0.14 1 1187 . 151 ALA N N 122.42 0.26 1 1188 . 152 ALA H H 7.64 0.014 1 1189 . 152 ALA HA H 4.46 0.014 1 1190 . 152 ALA HB H 1.39 0.014 1 1191 . 152 ALA C C 177.17 0.14 1 1192 . 152 ALA CA C 51.72 0.14 1 1193 . 152 ALA CB C 21.01 0.14 1 1194 . 152 ALA N N 121.58 0.26 1 1195 . 153 ASP H H 8.33 0.014 1 1196 . 153 ASP HA H 4.55 0.014 1 1197 . 153 ASP HB2 H 2.60 0.014 1 1198 . 153 ASP HB3 H 2.60 0.014 1 1199 . 153 ASP C C 178.05 0.14 1 1200 . 153 ASP CA C 54.22 0.14 1 1201 . 153 ASP CB C 42.07 0.14 1 1202 . 153 ASP N N 120.26 0.26 1 1203 . 154 VAL H H 8.77 0.014 1 1204 . 154 VAL HA H 3.98 0.014 1 1205 . 154 VAL HB H 2.24 0.014 1 1206 . 154 VAL HG1 H 1.20 0.014 1 1207 . 154 VAL HG2 H 1.20 0.014 1 1208 . 154 VAL C C 176.56 0.14 1 1209 . 154 VAL CA C 65.17 0.14 1 1210 . 154 VAL CB C 32.36 0.14 1 1211 . 154 VAL CG1 C 20.23 0.14 2 1212 . 154 VAL CG2 C 22.69 0.14 2 1213 . 154 VAL N N 129.78 0.26 1 1214 . 155 ARG H H 8.00 0.014 1 1215 . 155 ARG HA H 4.39 0.014 1 1216 . 155 ARG HB2 H 1.24 0.014 1 1217 . 155 ARG HB3 H 1.24 0.014 1 1218 . 155 ARG C C 178.14 0.14 1 1219 . 155 ARG CA C 59.53 0.14 1 1220 . 155 ARG CB C 30.30 0.14 1 1221 . 155 ARG N N 123.91 0.26 1 1222 . 156 GLN H H 7.70 0.014 1 1223 . 156 GLN HA H 4.14 0.014 1 1224 . 156 GLN HB2 H 1.91 0.014 1 1225 . 156 GLN HB3 H 1.91 0.014 1 1226 . 156 GLN HG2 H 2.35 0.014 1 1227 . 156 GLN HG3 H 2.35 0.014 1 1228 . 156 GLN HE21 H 7.45 0.014 2 1229 . 156 GLN HE22 H 6.72 0.014 2 1230 . 156 GLN C C 176.23 0.14 1 1231 . 156 GLN CA C 56.97 0.14 1 1232 . 156 GLN CB C 28.97 0.14 1 1233 . 156 GLN CG C 34.11 0.14 1 1234 . 156 GLN N N 114.18 0.26 1 1235 . 156 GLN NE2 N 111.97 0.26 2 1236 . 157 SER H H 7.79 0.014 1 1237 . 157 SER HA H 4.57 0.014 1 1238 . 157 SER HB2 H 3.88 0.014 2 1239 . 157 SER HB3 H 3.94 0.014 2 1240 . 157 SER C C 173.41 0.14 1 1241 . 157 SER CA C 58.96 0.14 1 1242 . 157 SER CB C 65.27 0.14 1 1243 . 157 SER N N 110.35 0.26 1 1244 . 158 PHE H H 8.21 0.014 1 1245 . 158 PHE HA H 4.78 0.014 1 1246 . 158 PHE HB2 H 2.91 0.014 2 1247 . 158 PHE HB3 H 3.56 0.014 2 1248 . 158 PHE C C 174.80 0.14 1 1249 . 158 PHE CA C 59.82 0.14 1 1250 . 158 PHE CB C 41.84 0.14 1 1251 . 158 PHE N N 122.89 0.26 1 1252 . 159 CYS H H 8.34 0.014 1 1253 . 159 CYS HA H 4.23 0.014 1 1254 . 159 CYS HB2 H 1.87 0.014 1 1255 . 159 CYS HB3 H 1.87 0.014 1 1256 . 159 CYS C C 176.52 0.14 1 1257 . 159 CYS CA C 65.55 0.14 1 1258 . 159 CYS CB C 32.86 0.14 1 1259 . 159 CYS N N 117.72 0.26 1 1260 . 160 CYS H H 7.38 0.014 1 1261 . 160 CYS HA H 4.09 0.014 1 1262 . 160 CYS HB2 H 2.51 0.014 2 1263 . 160 CYS HB3 H 2.70 0.014 2 1264 . 160 CYS C C 173.14 0.14 1 1265 . 160 CYS CA C 59.44 0.14 1 1266 . 160 CYS CB C 26.77 0.14 1 1267 . 160 CYS N N 110.48 0.26 1 1268 . 161 HIS H H 7.42 0.014 1 1269 . 161 HIS HA H 4.98 0.014 1 1270 . 161 HIS HB2 H 2.62 0.014 2 1271 . 161 HIS HB3 H 3.37 0.014 2 1272 . 161 HIS C C 173.25 0.14 1 1273 . 161 HIS CA C 54.98 0.14 1 1274 . 161 HIS CB C 33.24 0.14 1 1275 . 161 HIS N N 117.95 0.26 1 1276 . 162 VAL H H 6.64 0.014 1 1277 . 162 VAL HA H 4.20 0.014 1 1278 . 162 VAL HB H 1.57 0.014 1 1279 . 162 VAL HG1 H -0.05 0.014 2 1280 . 162 VAL HG2 H 0.81 0.014 2 1281 . 162 VAL C C 173.56 0.14 1 1282 . 162 VAL CA C 61.08 0.14 1 1283 . 162 VAL CB C 31.71 0.14 1 1284 . 162 VAL CG1 C 18.81 0.14 2 1285 . 162 VAL CG2 C 21.29 0.14 2 1286 . 162 VAL N N 124.38 0.26 1 1287 . 163 HIS H H 7.43 0.014 1 1288 . 163 HIS HA H 5.38 0.014 1 1289 . 163 HIS HB2 H 2.58 0.014 1 1290 . 163 HIS HB3 H 2.58 0.014 1 1291 . 163 HIS C C 175.51 0.14 1 1292 . 163 HIS CA C 52.73 0.14 1 1293 . 163 HIS CB C 33.32 0.14 1 1294 . 163 HIS N N 121.91 0.26 1 1295 . 164 PHE H H 7.87 0.014 1 1296 . 164 PHE HA H 5.61 0.014 1 1297 . 164 PHE HB2 H 2.75 0.014 2 1298 . 164 PHE HB3 H 2.92 0.014 2 1299 . 164 PHE C C 175.21 0.14 1 1300 . 164 PHE CA C 57.36 0.14 1 1301 . 164 PHE CB C 43.21 0.14 1 1302 . 164 PHE N N 113.35 0.26 1 1303 . 165 PHE H H 8.76 0.014 1 1304 . 165 PHE HA H 5.84 0.014 1 1305 . 165 PHE HB2 H 2.45 0.014 2 1306 . 165 PHE HB3 H 3.15 0.014 2 1307 . 165 PHE C C 176.74 0.14 1 1308 . 165 PHE CA C 55.54 0.14 1 1309 . 165 PHE CB C 45.90 0.14 1 1310 . 165 PHE N N 113.59 0.26 1 1311 . 166 ALA H H 10.86 0.014 1 1312 . 166 ALA HA H 3.83 0.014 1 1313 . 166 ALA HB H 1.53 0.014 1 1314 . 166 ALA C C 175.65 0.14 1 1315 . 166 ALA CA C 55.09 0.14 1 1316 . 166 ALA CB C 18.91 0.14 1 1317 . 166 ALA N N 122.36 0.26 1 1318 . 167 SER H H 7.17 0.014 1 1319 . 167 SER HA H 5.00 0.014 1 1320 . 167 SER HB2 H 4.02 0.014 2 1321 . 167 SER HB3 H 4.09 0.014 2 1322 . 167 SER C C 173.71 0.14 1 1323 . 167 SER CA C 56.10 0.14 1 1324 . 167 SER CB C 66.33 0.14 1 1325 . 167 SER N N 103.38 0.26 1 1326 . 168 VAL H H 9.36 0.014 1 1327 . 168 VAL HA H 3.64 0.014 1 1328 . 168 VAL HB H 2.35 0.014 1 1329 . 168 VAL HG1 H 0.98 0.014 2 1330 . 168 VAL HG2 H 0.86 0.014 2 1331 . 168 VAL CA C 68.21 0.14 1 1332 . 168 VAL CB C 29.53 0.14 1 1333 . 168 VAL CG1 C 22.95 0.14 2 1334 . 168 VAL CG2 C 21.07 0.14 2 1335 . 168 VAL N N 121.34 0.26 1 1336 . 169 PRO HA H 4.41 0.014 1 1337 . 169 PRO HB2 H 1.81 0.014 2 1338 . 169 PRO HB3 H 2.37 0.014 2 1339 . 169 PRO HG2 H 1.96 0.014 2 1340 . 169 PRO HG3 H 2.14 0.014 2 1341 . 169 PRO HD2 H 3.81 0.014 1 1342 . 169 PRO HD3 H 3.81 0.014 1 1343 . 169 PRO C C 180.11 0.14 1 1344 . 169 PRO CA C 66.28 0.14 1 1345 . 169 PRO CB C 30.91 0.14 1 1346 . 169 PRO CG C 28.97 0.14 1 1347 . 169 PRO CD C 49.14 0.14 1 1348 . 170 THR H H 7.65 0.014 1 1349 . 170 THR HA H 4.00 0.014 1 1350 . 170 THR HB H 4.17 0.014 1 1351 . 170 THR HG2 H 1.44 0.014 1 1352 . 170 THR C C 176.34 0.14 1 1353 . 170 THR CA C 66.33 0.14 1 1354 . 170 THR CB C 68.53 0.14 1 1355 . 170 THR CG2 C 23.52 0.14 2 1356 . 170 THR N N 113.97 0.26 1 1357 . 171 ALA H H 7.75 0.014 1 1358 . 171 ALA HA H 3.22 0.014 1 1359 . 171 ALA HB H 0.91 0.014 1 1360 . 171 ALA C C 179.16 0.14 1 1361 . 171 ALA CA C 54.73 0.14 1 1362 . 171 ALA CB C 19.39 0.14 1 1363 . 171 ALA N N 126.22 0.26 1 1364 . 172 GLU H H 8.92 0.014 1 1365 . 172 GLU HA H 3.94 0.014 1 1366 . 172 GLU HB2 H 1.97 0.014 2 1367 . 172 GLU HB3 H 2.11 0.014 2 1368 . 172 GLU HG2 H 2.41 0.014 1 1369 . 172 GLU HG3 H 2.41 0.014 1 1370 . 172 GLU C C 176.89 0.14 1 1371 . 172 GLU CA C 59.60 0.14 1 1372 . 172 GLU CB C 29.39 0.14 1 1373 . 172 GLU CG C 37.24 0.14 1 1374 . 172 GLU N N 118.52 0.26 1 1375 . 173 ASP H H 7.96 0.014 1 1376 . 173 ASP HA H 4.44 0.014 1 1377 . 173 ASP HB2 H 2.83 0.014 1 1378 . 173 ASP HB3 H 2.83 0.014 1 1379 . 173 ASP C C 179.05 0.14 1 1380 . 173 ASP CA C 57.49 0.14 1 1381 . 173 ASP CB C 41.30 0.14 1 1382 . 173 ASP N N 121.87 0.26 1 1383 . 174 TRP H H 8.01 0.014 1 1384 . 174 TRP HA H 4.20 0.014 1 1385 . 174 TRP HB2 H 3.30 0.014 1 1386 . 174 TRP HB3 H 3.30 0.014 1 1387 . 174 TRP C C 179.87 0.14 1 1388 . 174 TRP CA C 62.04 0.14 1 1389 . 174 TRP CB C 29.03 0.14 1 1390 . 174 TRP N N 122.85 0.26 1 1391 . 175 ALA H H 9.43 0.014 1 1392 . 175 ALA HA H 3.70 0.014 1 1393 . 175 ALA HB H 1.56 0.014 1 1394 . 175 ALA C C 173.36 0.14 1 1395 . 175 ALA CA C 55.58 0.14 1 1396 . 175 ALA CB C 17.88 0.14 1 1397 . 175 ALA N N 124.64 0.26 1 1398 . 176 SER H H 7.93 0.014 1 1399 . 176 SER HA H 4.22 0.014 1 1400 . 176 SER HB2 H 4.04 0.014 1 1401 . 176 SER HB3 H 4.04 0.014 1 1402 . 176 SER C C 175.23 0.14 1 1403 . 176 SER CA C 61.11 0.14 1 1404 . 176 SER CB C 62.98 0.14 1 1405 . 176 SER N N 115.01 0.26 1 1406 . 177 LYS H H 7.20 0.014 1 1407 . 177 LYS HA H 4.26 0.014 1 1408 . 177 LYS HB2 H 1.44 0.014 2 1409 . 177 LYS HB3 H 1.76 0.014 2 1410 . 177 LYS HD2 H 1.56 0.014 1 1411 . 177 LYS HD3 H 1.56 0.014 1 1412 . 177 LYS HE2 H 2.91 0.014 1 1413 . 177 LYS HE3 H 2.91 0.014 1 1414 . 177 LYS C C 175.44 0.14 1 1415 . 177 LYS CA C 55.83 0.14 1 1416 . 177 LYS CB C 32.31 0.14 1 1417 . 177 LYS CG C 23.11 0.14 1 1418 . 177 LYS CD C 28.69 0.14 1 1419 . 177 LYS CE C 42.15 0.14 1 1420 . 177 LYS N N 119.83 0.26 1 1421 . 178 HIS H H 7.46 0.014 1 1422 . 178 HIS HA H 4.45 0.014 1 1423 . 178 HIS HB2 H 2.98 0.014 2 1424 . 178 HIS HB3 H 1.91 0.014 2 1425 . 178 HIS C C 174.05 0.14 1 1426 . 178 HIS CA C 55.92 0.14 1 1427 . 178 HIS CB C 28.54 0.14 1 1428 . 178 HIS N N 120.44 0.26 1 1429 . 179 GLN H H 7.86 0.014 1 1430 . 179 GLN HA H 4.08 0.014 1 1431 . 179 GLN HB2 H 2.24 0.014 1 1432 . 179 GLN HB3 H 2.24 0.014 1 1433 . 179 GLN HG2 H 2.34 0.014 1 1434 . 179 GLN HG3 H 2.34 0.014 1 1435 . 179 GLN HE21 H 7.46 0.014 2 1436 . 179 GLN HE22 H 6.86 0.014 2 1437 . 179 GLN C C 176.68 0.14 1 1438 . 179 GLN CA C 57.12 0.14 1 1439 . 179 GLN CB C 29.07 0.14 1 1440 . 179 GLN CG C 34.21 0.14 1 1441 . 179 GLN N N 117.37 0.26 1 1442 . 179 GLN NE2 N 112.95 0.26 2 1443 . 180 GLY H H 8.61 0.014 1 1444 . 180 GLY HA2 H 3.88 0.014 2 1445 . 180 GLY HA3 H 3.99 0.014 2 1446 . 180 GLY C C 174.45 0.14 1 1447 . 180 GLY CA C 45.11 0.14 1 1448 . 180 GLY N N 108.51 0.26 1 1449 . 181 LEU H H 7.38 0.014 1 1450 . 181 LEU HA H 4.37 0.014 1 1451 . 181 LEU HB2 H 1.19 0.014 2 1452 . 181 LEU HB3 H 1.86 0.014 2 1453 . 181 LEU HG H 1.50 0.014 1 1454 . 181 LEU HD1 H 0.41 0.014 2 1455 . 181 LEU HD2 H 0.66 0.014 2 1456 . 181 LEU C C 176.62 0.14 1 1457 . 181 LEU CA C 53.92 0.14 1 1458 . 181 LEU CB C 41.59 0.14 1 1459 . 181 LEU CG C 26.48 0.14 1 1460 . 181 LEU CD1 C 21.93 0.14 2 1461 . 181 LEU CD2 C 25.16 0.14 2 1462 . 181 LEU N N 121.24 0.26 1 1463 . 182 GLU H H 8.80 0.014 1 1464 . 182 GLU HA H 4.81 0.014 1 1465 . 182 GLU HB2 H 2.00 0.014 1 1466 . 182 GLU HB3 H 2.00 0.014 1 1467 . 182 GLU HG2 H 2.22 0.014 1 1468 . 182 GLU HG3 H 2.22 0.014 1 1469 . 182 GLU C C 177.59 0.14 1 1470 . 182 GLU CA C 57.49 0.14 1 1471 . 182 GLU CB C 29.58 0.14 1 1472 . 182 GLU CG C 36.02 0.14 1 1473 . 182 GLU N N 126.81 0.26 1 1474 . 183 GLY H H 9.05 0.014 1 1475 . 183 GLY HA2 H 3.87 0.014 1 1476 . 183 GLY HA3 H 3.87 0.014 1 1477 . 183 GLY CA C 46.22 0.14 1 1478 . 183 GLY N N 113.60 0.26 1 1479 . 184 LEU H H 8.35 0.014 1 1480 . 184 LEU HA H 5.06 0.014 1 1481 . 184 LEU HB2 H 1.83 0.014 2 1482 . 184 LEU HB3 H 1.46 0.014 2 1483 . 184 LEU HG H 1.57 0.014 1 1484 . 184 LEU HD1 H 1.15 0.014 2 1485 . 184 LEU HD2 H 1.06 0.014 2 1486 . 184 LEU C C 176.27 0.14 1 1487 . 184 LEU CA C 55.66 0.14 1 1488 . 184 LEU CB C 41.92 0.14 1 1489 . 184 LEU CG C 27.56 0.14 1 1490 . 184 LEU CD1 C 23.78 0.14 2 1491 . 184 LEU CD2 C 27.59 0.14 2 1492 . 184 LEU N N 116.43 0.26 1 1493 . 185 ALA H H 9.25 0.014 1 1494 . 185 ALA HA H 4.62 0.014 1 1495 . 185 ALA HB H 1.22 0.014 1 1496 . 185 ALA C C 174.19 0.14 1 1497 . 185 ALA CA C 51.02 0.14 1 1498 . 185 ALA CB C 22.10 0.14 1 1499 . 185 ALA N N 131.04 0.26 1 1500 . 186 ILE H H 8.43 0.014 1 1501 . 186 ILE HA H 4.82 0.014 1 1502 . 186 ILE HB H 2.01 0.014 1 1503 . 186 ILE HG12 H 0.94 0.014 2 1504 . 186 ILE HG13 H 1.53 0.014 2 1505 . 186 ILE HG2 H 0.77 0.014 1 1506 . 186 ILE HD1 H 0.56 0.014 1 1507 . 186 ILE C C 176.32 0.14 1 1508 . 186 ILE CA C 57.50 0.14 1 1509 . 186 ILE CB C 36.75 0.14 1 1510 . 186 ILE CG1 C 25.67 0.14 2 1511 . 186 ILE CG2 C 19.95 0.14 2 1512 . 186 ILE CD1 C 10.08 0.14 2 1513 . 186 ILE N N 119.78 0.26 1 1514 . 187 VAL H H 8.79 0.014 1 1515 . 187 VAL HA H 4.94 0.014 1 1516 . 187 VAL HB H 2.43 0.014 1 1517 . 187 VAL HG1 H 0.81 0.014 2 1518 . 187 VAL HG2 H 0.65 0.014 2 1519 . 187 VAL C C 175.10 0.14 1 1520 . 187 VAL CA C 57.82 0.14 1 1521 . 187 VAL CB C 35.83 0.14 1 1522 . 187 VAL CG1 C 22.10 0.14 2 1523 . 187 VAL CG2 C 18.66 0.14 2 1524 . 187 VAL N N 119.00 0.26 1 1525 . 188 SER H H 9.31 0.014 1 1526 . 188 SER HA H 4.59 0.014 1 1527 . 188 SER HB2 H 4.21 0.014 1 1528 . 188 SER HB3 H 4.21 0.014 1 1529 . 188 SER C C 176.20 0.14 1 1530 . 188 SER CA C 58.56 0.14 1 1531 . 188 SER CB C 64.70 0.14 1 1532 . 188 SER N N 117.24 0.26 1 1533 . 189 VAL H H 8.36 0.014 1 1534 . 189 VAL HA H 3.95 0.014 1 1535 . 189 VAL HB H 1.73 0.014 1 1536 . 189 VAL HG1 H 1.02 0.014 2 1537 . 189 VAL HG2 H 0.78 0.014 2 1538 . 189 VAL C C 175.69 0.14 1 1539 . 189 VAL CA C 65.45 0.14 1 1540 . 189 VAL CB C 31.70 0.14 1 1541 . 189 VAL CG1 C 22.93 0.14 2 1542 . 189 VAL CG2 C 19.91 0.14 2 1543 . 189 VAL N N 120.25 0.26 1 1544 . 190 HIS H H 7.47 0.014 1 1545 . 190 HIS HA H 4.24 0.014 1 1546 . 190 HIS HB2 H 3.24 0.014 2 1547 . 190 HIS HB3 H 2.97 0.014 2 1548 . 190 HIS C C 179.17 0.14 1 1549 . 190 HIS CA C 60.82 0.14 1 1550 . 190 HIS CB C 30.77 0.14 1 1551 . 190 HIS N N 120.44 0.26 1 1552 . 191 GLU H H 7.97 0.014 1 1553 . 191 GLU HA H 4.20 0.014 1 1554 . 191 GLU HB2 H 2.01 0.014 2 1555 . 191 GLU HB3 H 2.38 0.014 2 1556 . 191 GLU HG2 H 2.26 0.014 2 1557 . 191 GLU HG3 H 2.43 0.014 2 1558 . 191 GLU C C 179.87 0.14 1 1559 . 191 GLU CA C 59.20 0.14 1 1560 . 191 GLU CB C 29.91 0.14 1 1561 . 191 GLU CG C 37.17 0.14 1 1562 . 191 GLU N N 123.11 0.26 1 1563 . 192 ALA H H 8.43 0.014 1 1564 . 192 ALA HA H 3.86 0.014 1 1565 . 192 ALA HB H 1.26 0.014 1 1566 . 192 ALA C C 178.03 0.14 1 1567 . 192 ALA CA C 55.04 0.14 1 1568 . 192 ALA CB C 17.44 0.14 1 1569 . 192 ALA N N 121.72 0.26 1 1570 . 193 PHE H H 8.76 0.014 1 1571 . 193 PHE HA H 3.93 0.014 1 1572 . 193 PHE HB2 H 3.16 0.014 2 1573 . 193 PHE HB3 H 3.34 0.014 2 1574 . 193 PHE C C 178.35 0.14 1 1575 . 193 PHE CA C 62.43 0.14 1 1576 . 193 PHE CB C 39.18 0.14 1 1577 . 193 PHE N N 118.98 0.26 1 1578 . 194 GLY H H 8.08 0.014 1 1579 . 194 GLY HA2 H 3.97 0.014 1 1580 . 194 GLY HA3 H 3.97 0.014 1 1581 . 194 GLY C C 176.81 0.14 1 1582 . 194 GLY CA C 47.28 0.14 1 1583 . 194 GLY N N 107.66 0.26 1 1584 . 195 LEU H H 8.02 0.014 1 1585 . 195 LEU HA H 4.12 0.014 1 1586 . 195 LEU HB2 H 1.69 0.014 2 1587 . 195 LEU HB3 H 1.82 0.014 2 1588 . 195 LEU HG H 1.60 0.014 1 1589 . 195 LEU HD1 H 0.80 0.014 2 1590 . 195 LEU HD2 H 0.8 0.014 2 1591 . 195 LEU C C 179.40 0.14 1 1592 . 195 LEU CA C 58.33 0.14 1 1593 . 195 LEU CB C 41.46 0.14 1 1594 . 195 LEU CG C 27.05 0.14 1 1595 . 195 LEU CD1 C 24.37 0.14 1 1596 . 195 LEU CD2 C 24.37 0.14 1 1597 . 195 LEU N N 124.78 0.26 1 1598 . 196 GLY H H 8.37 0.014 1 1599 . 196 GLY HA2 H 3.69 0.014 2 1600 . 196 GLY HA3 H 3.40 0.014 2 1601 . 196 GLY C C 174.98 0.14 1 1602 . 196 GLY CA C 47.56 0.14 1 1603 . 196 GLY N N 107.78 0.26 1 1604 . 197 GLN H H 7.76 0.014 1 1605 . 197 GLN HA H 3.95 0.014 1 1606 . 197 GLN HB2 H 1.98 0.014 1 1607 . 197 GLN HB3 H 1.98 0.014 1 1608 . 197 GLN HE21 H 7.26 0.014 2 1609 . 197 GLN HE22 H 6.73 0.014 2 1610 . 197 GLN CA C 58.86 0.14 1 1611 . 197 GLN CB C 28.91 0.14 1 1612 . 197 GLN N N 119.22 0.26 1 1613 . 197 GLN NE2 N 114.47 0.26 2 1614 . 198 GLU H H 7.60 0.014 1 1615 . 198 GLU HA H 4.25 0.014 1 1616 . 198 GLU HB2 H 2.22 0.014 1 1617 . 198 GLU HB3 H 2.22 0.014 1 1618 . 198 GLU CA C 58.84 0.14 1 1619 . 198 GLU CB C 29.40 0.14 1 1620 . 198 GLU N N 121.06 0.26 1 1621 . 199 PHE HA H 3.94 0.014 1 1622 . 199 PHE C C 176.33 0.14 1 1623 . 199 PHE CA C 62.30 0.14 1 1624 . 199 PHE CB C 38.67 0.14 1 1625 . 200 ASN H H 8.51 0.014 1 1626 . 200 ASN HA H 4.32 0.014 1 1627 . 200 ASN HB2 H 2.96 0.014 2 1628 . 200 ASN HB3 H 2.59 0.014 2 1629 . 200 ASN C C 177.63 0.14 1 1630 . 200 ASN CA C 55.48 0.14 1 1631 . 200 ASN CB C 37.88 0.14 1 1632 . 200 ASN N N 118.51 0.26 1 1633 . 201 ARG H H 7.86 0.014 1 1634 . 201 ARG HA H 3.88 0.014 1 1635 . 201 ARG HB2 H 1.87 0.014 1 1636 . 201 ARG HB3 H 1.87 0.014 1 1637 . 201 ARG CA C 55.72 0.14 1 1638 . 201 ARG CB C 30.12 0.14 1 1639 . 201 ARG N N 119.74 0.26 1 1640 . 202 HIS C C 179.04 0.14 1 1641 . 203 LEU H H 8.36 0.014 1 1642 . 203 LEU C C 179.63 0.14 1 1643 . 203 LEU CA C 58.35 0.14 1 1644 . 203 LEU CB C 41.74 0.14 1 1645 . 203 LEU N N 119.81 0.26 1 1646 . 204 LEU H H 8.45 0.014 1 1647 . 204 LEU C C 179.62 0.14 1 1648 . 204 LEU CA C 57.63 0.14 1 1649 . 204 LEU CB C 41.37 0.14 1 1650 . 204 LEU CG C 27.46 0.14 1 1651 . 204 LEU N N 118.46 0.26 1 1652 . 205 GLN H H 7.52 0.014 1 1653 . 205 GLN HA H 4.18 0.014 1 1654 . 205 GLN HB2 H 2.17 0.014 1 1655 . 205 GLN HB3 H 2.17 0.014 1 1656 . 205 GLN HG2 H 2.48 0.014 2 1657 . 205 GLN HG3 H 2.43 0.014 2 1658 . 205 GLN HE21 H 7.36 0.014 2 1659 . 205 GLN HE22 H 6.71 0.014 2 1660 . 205 GLN C C 177.01 0.14 1 1661 . 205 GLN CA C 57.52 0.14 1 1662 . 205 GLN CB C 28.46 0.14 1 1663 . 205 GLN CG C 33.91 0.14 1 1664 . 205 GLN N N 117.23 0.26 1 1665 . 205 GLN NE2 N 111.33 0.26 2 1666 . 206 THR H H 7.69 0.014 1 1667 . 206 THR HA H 4.29 0.014 1 1668 . 206 THR HB H 4.35 0.014 1 1669 . 206 THR HG2 H 1.27 0.014 1 1670 . 206 THR C C 175.26 0.14 1 1671 . 206 THR CA C 63.03 0.14 1 1672 . 206 THR CB C 69.41 0.14 1 1673 . 206 THR CG2 C 21.55 0.14 2 1674 . 206 THR N N 111.35 0.26 1 1675 . 207 MET H H 7.44 0.014 1 1676 . 207 MET N N 121.08 0.26 1 1677 . 208 SER C C 174.95 0.14 1 1678 . 208 SER CA C 63.72 0.14 1 1679 . 209 SER H H 8.26 0.014 1 1680 . 209 SER HA H 4.49 0.014 1 1681 . 209 SER HB2 H 3.89 0.014 1 1682 . 209 SER HB3 H 3.89 0.014 1 1683 . 209 SER C C 174.16 0.14 1 1684 . 209 SER CA C 58.10 0.14 1 1685 . 209 SER CB C 63.65 0.14 1 1686 . 209 SER N N 117.17 0.26 1 1687 . 210 ARG H H 8.28 0.014 1 1688 . 210 ARG HG2 H 1.62 0.014 1 1689 . 210 ARG HG3 H 1.62 0.014 1 1690 . 210 ARG HD2 H 3.20 0.014 1 1691 . 210 ARG HD3 H 3.20 0.014 1 1692 . 210 ARG C C 175.07 0.14 1 1693 . 210 ARG CA C 56.12 0.14 1 1694 . 210 ARG CB C 30.98 0.14 1 1695 . 210 ARG N N 123.45 0.26 1 1696 . 211 THR H H 7.95 0.014 1 1697 . 211 THR CA C 58.76 0.14 1 1698 . 211 THR N N 115.91 0.26 1 stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $h2o _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 2,3-DIHYDROXY-1,4-DITHIOBUTANE _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 DTT H2 H 3.73 0.05 1 2 . 1 DTT H3 H 3.73 0.05 1 stop_ save_