data_6195 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Arath;CDC25; a dual-specificity tyrosine phosphatase from Arabidopsis thaliana ; _BMRB_accession_number 6195 _BMRB_flat_file_name bmr6195.str _Entry_type original _Submission_date 2004-04-26 _Accession_date 2004-04-28 _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 Landrieu Isabelle . . 2 Wieruszeski Jean-Michel . . 3 Hassan Sahar . . 4 Lippens Guy . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 519 "13C chemical shifts" 392 "15N chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-09-07 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 6196 'CYS131SER mutant' stop_ _Original_release_date 2004-09-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A small CDC25 dual-specificity tyrosine-phosphatase isoform in Arabidopsis thaliana' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15329414 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Landrieu Isabelle . . 2 'Da Costa' M. . . 3 'De Veylder' L. . . 4 Dewitte F. . . 5 Vandepoele K. . . 6 Hassan Sahar . . 7 Wieruszeski Jean-Michel . . 8 Faure J. D. . 9 'Von Montagu' M. . . 10 Inze D. . . 11 Lippens Guy . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2004 _Details . loop_ _Keyword CDC25 'cell cycle' 'zinc binding loop' phosphorylation plant stop_ save_ ################################## # Molecular system description # ################################## save_system_CDC25 _Saveframe_category molecular_system _Mol_system_name Arath;CDC25 _Abbreviation_common CDC25 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Arath; CDC25 monomer' $CDC25 'ZINC (II) ION' $ZN 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 'Dual-specificity tyrosine phosphatase' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CDC25 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Dual-specificity tyrosine phosphatase' _Abbreviation_common CDC25 _Molecular_mass . _Mol_thiol_state 'other bound and free' _Details 'Mutation C72S' ############################## # Polymer residue sequence # ############################## _Residue_count 132 _Mol_residue_sequence ; MAMARSISYITSTQLLPLHR RPNIAIIDVRDEERNYDGHI AGSLHYASGSFDDKISHLVQ NVKDKDTLVFHSALSQVRGP TCARRLVNYLDEKKEDTGIK NIMILERGFNGWEASGKPVC RCAEVPCKGDCA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 MET 4 4 ALA 5 5 ARG 6 6 SER 7 7 ILE 8 8 SER 9 9 TYR 10 10 ILE 11 11 THR 12 12 SER 13 13 THR 14 14 GLN 15 15 LEU 16 16 LEU 17 17 PRO 18 18 LEU 19 19 HIS 20 20 ARG 21 21 ARG 22 22 PRO 23 23 ASN 24 24 ILE 25 25 ALA 26 26 ILE 27 27 ILE 28 28 ASP 29 29 VAL 30 30 ARG 31 31 ASP 32 32 GLU 33 33 GLU 34 34 ARG 35 35 ASN 36 36 TYR 37 37 ASP 38 38 GLY 39 39 HIS 40 40 ILE 41 41 ALA 42 42 GLY 43 43 SER 44 44 LEU 45 45 HIS 46 46 TYR 47 47 ALA 48 48 SER 49 49 GLY 50 50 SER 51 51 PHE 52 52 ASP 53 53 ASP 54 54 LYS 55 55 ILE 56 56 SER 57 57 HIS 58 58 LEU 59 59 VAL 60 60 GLN 61 61 ASN 62 62 VAL 63 63 LYS 64 64 ASP 65 65 LYS 66 66 ASP 67 67 THR 68 68 LEU 69 69 VAL 70 70 PHE 71 71 HIS 72 72 SER 73 73 ALA 74 74 LEU 75 75 SER 76 76 GLN 77 77 VAL 78 78 ARG 79 79 GLY 80 80 PRO 81 81 THR 82 82 CYS 83 83 ALA 84 84 ARG 85 85 ARG 86 86 LEU 87 87 VAL 88 88 ASN 89 89 TYR 90 90 LEU 91 91 ASP 92 92 GLU 93 93 LYS 94 94 LYS 95 95 GLU 96 96 ASP 97 97 THR 98 98 GLY 99 99 ILE 100 100 LYS 101 101 ASN 102 102 ILE 103 103 MET 104 104 ILE 105 105 LEU 106 106 GLU 107 107 ARG 108 108 GLY 109 109 PHE 110 110 ASN 111 111 GLY 112 112 TRP 113 113 GLU 114 114 ALA 115 115 SER 116 116 GLY 117 117 LYS 118 118 PRO 119 119 VAL 120 120 CYS 121 121 ARG 122 122 CYS 123 123 ALA 124 124 GLU 125 125 VAL 126 126 PRO 127 127 CYS 128 128 LYS 129 129 GLY 130 130 ASP 131 131 CYS 132 132 ALA 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 REF NP_568119 'CDC25 [Arabidopsis thaliana]' 100.00 146 99.24 99.24 6.04e-73 SWISS-PROT Q8GY31 'Dual specificity phosphatase Cdc25 (Arath;CDC25)' 100.00 146 99.24 99.24 6.04e-73 GenBank AAM63780 'unknown [Arabidopsis thaliana]' 98.48 130 99.23 99.23 2.78e-71 GenBank AAO39886 'At5g03455 [Arabidopsis thaliana]' 100.00 146 99.24 99.24 6.04e-73 DBJ BAC42537 'unknown protein [Arabidopsis thaliana]' 100.00 146 99.24 99.24 6.04e-73 EMBL CAB83305 'putative protein [Arabidopsis thaliana]' 100.00 132 99.24 99.24 1.41e-72 BMRB 6196 'Dual-specificity tyrosine phosphatase; CYS131SER mutant' 100.00 146 99.24 99.24 6.62e-73 PDB 1T3K 'Nmr Structure Of A Cdc25-Like Dual-Specificity Tyrosine Phosphatase Of Arabidopsis Thaliana' 100.00 152 100.00 100.00 2.09e-73 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _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 Mon Jun 20 15:04:17 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? 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 $CDC25 'Thale cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $CDC25 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3)star plasmid pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CDC25 400 uM '[U-90% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CDC25 400 uM '[U-95% 13C; U-90% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CDC25 400 uM '[U-95% 13C]' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CDC25 250 uM [15N]-Lys stop_ save_ ############################ # Computer software used # ############################ save_UXNMR _Saveframe_category software _Name UXNMR _Version . loop_ _Task 'data acquisition' stop_ _Details . save_ save_SNARF _Saveframe_category software _Name SNARF _Version . loop_ _Task 'data processing' 'peak picking (in-house development)' stop_ _Details 'Frank Van Hoesel, Groningen, the Netherlands' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _Sample_label . save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_CBCANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ ####################### # Sample conditions # ####################### save_cond-1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.6 0.2 pH temperature 293 1 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 d4-TSPA H 1 'methyl protons' ppm 0.00 internal direct . internal . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . 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_Arath;CDC25C72S_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $cond-1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Arath; CDC25 monomer' _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 1 MET CA C 55.41 . . 2 1 1 MET CB C 32.65 . . 3 2 2 ALA H H 8.30 . . 4 2 2 ALA HA H 4.28 . . 5 2 2 ALA HB H 1.39 . . 6 2 2 ALA C C 174.9 . . 7 2 2 ALA CA C 52.48 . . 8 2 2 ALA CB C 19.13 . . 9 2 2 ALA N N 125.0 . . 10 3 3 MET H H 8.35 . . 11 3 3 MET HA H 4.44 . . 12 3 3 MET C C 173.3 . . 13 3 3 MET CA C 55.58 . . 14 3 3 MET CB C 32.97 . . 15 3 3 MET N N 119.5 . . 16 4 4 ALA H H 8.35 . . 17 4 4 ALA HA H 4.31 . . 18 4 4 ALA C C 174.7 . . 19 4 4 ALA CA C 52.40 . . 20 4 4 ALA CB C 19.17 . . 21 4 4 ALA N N 125.4 . . 22 5 5 ARG H H 8.48 . . 23 5 5 ARG HA H 4.40 . . 24 5 5 ARG C C 173.3 . . 25 5 5 ARG CA C 56.44 . . 26 5 5 ARG CB C 31.08 . . 27 5 5 ARG N N 120.2 . . 28 6 6 SER H H 8.26 . . 29 6 6 SER HA H 4.59 . . 30 6 6 SER HB2 H 3.87 . . 31 6 6 SER C C 174.9 . . 32 6 6 SER CA C 58.10 . . 33 6 6 SER CB C 64.71 . . 34 6 6 SER N N 116.4 . . 35 7 7 ILE H H 8.31 . . 36 7 7 ILE HA H 4.58 . . 37 7 7 ILE HB H 1.56 . . 38 7 7 ILE HD1 H 0.62 . . 39 7 7 ILE C C 176.9 . . 40 7 7 ILE CA C 61.70 . . 41 7 7 ILE N N 123.2 . . 42 8 8 SER H H 8.19 . . 43 8 8 SER HA H 4.90 . . 44 8 8 SER HB2 H 3.97 . . 45 8 8 SER C C 174.9 . . 46 8 8 SER CA C 57.50 . . 47 8 8 SER CB C 65.65 . . 48 8 8 SER N N 121.6 . . 49 9 9 TYR H H 8.93 . . 50 9 9 TYR HA H 5.46 . . 51 9 9 TYR HB2 H 2.98 . . 52 9 9 TYR HD1 H 7.10 . . 53 9 9 TYR HE1 H 6.81 . . 54 9 9 TYR C C 177.8 . . 55 9 9 TYR CA C 58.03 . . 56 9 9 TYR CB C 41.16 . . 57 9 9 TYR N N 119.5 . . 58 10 10 ILE H H 9.07 . . 59 10 10 ILE HA H 4.92 . . 60 10 10 ILE HB H 1.88 . . 61 10 10 ILE HG12 H 1.54 . . 62 10 10 ILE HD1 H 0.82 . . 63 10 10 ILE C C 175.3 . . 64 10 10 ILE CA C 59.54 . . 65 10 10 ILE CB C 42.37 . . 66 10 10 ILE N N 120.8 . . 67 11 11 THR H H 8.56 . . 68 11 11 THR HA H 4.93 . . 69 11 11 THR HB H 4.89 . . 70 11 11 THR HG2 H 1.36 . . 71 11 11 THR C C 176.8 . . 72 11 11 THR CA C 61.28 . . 73 11 11 THR CB C 71.54 . . 74 11 11 THR CG2 C 21.57 . . 75 11 11 THR N N 116.4 . . 76 12 12 SER H H 9.56 . . 77 12 12 SER C C 174.2 . . 78 12 12 SER CA C 64.54 . . 79 12 12 SER CB C 61.84 . . 80 12 12 SER N N 117.9 . . 81 13 13 THR H H 7.98 . . 82 13 13 THR HA H 4.05 . . 83 13 13 THR HB H 3.70 . . 84 13 13 THR HG2 H 1.20 . . 85 13 13 THR C C 174.3 . . 86 13 13 THR CA C 68.32 . . 87 13 13 THR CB C 66.95 . . 88 13 13 THR CG2 C 21.78 . . 89 13 13 THR N N 119.1 . . 90 14 14 GLN H H 7.62 . . 91 14 14 GLN HA H 4.08 . . 92 14 14 GLN HB2 H 1.94 . . 93 14 14 GLN HG2 H 2.43 . . 94 14 14 GLN C C 174.7 . . 95 14 14 GLN CA C 58.34 . . 96 14 14 GLN CB C 29.18 . . 97 14 14 GLN N N 119.7 . . 98 15 15 LEU H H 8.57 . . 99 15 15 LEU HA H 4.12 . . 100 15 15 LEU HB2 H 1.52 . . 101 15 15 LEU HD1 H 0.84 . . 102 15 15 LEU HD2 H 0.79 . . 103 15 15 LEU C C 172.6 . . 104 15 15 LEU CA C 61.28 . . 105 15 15 LEU CB C 42.23 . . 106 15 15 LEU N N 117.0 . . 107 16 16 LEU H H 8.13 . . 108 16 16 LEU HA H 4.51 . . 109 16 16 LEU CA C 62.00 . . 110 16 16 LEU N N 120.5 . . 111 17 17 PRO C C 173.5 . . 112 17 17 PRO CA C 66.89 . . 113 17 17 PRO CB C 31.13 . . 114 18 18 LEU H H 7.44 . . 115 18 18 LEU HA H 4.44 . . 116 18 18 LEU HB2 H 1.85 . . 117 18 18 LEU HG H 1.66 . . 118 18 18 LEU HD1 H 0.85 . . 119 18 18 LEU C C 171.0 . . 120 18 18 LEU CA C 55.17 . . 121 18 18 LEU N N 116.3 . . 122 19 19 HIS H H 7.84 . . 123 19 19 HIS HA H 4.06 . . 124 19 19 HIS HB2 H 3.15 . . 125 19 19 HIS HB3 H 3.35 . . 126 19 19 HIS HD1 H 6.92 . . 127 19 19 HIS C C 176.7 . . 128 19 19 HIS CA C 61.77 . . 129 19 19 HIS CB C 28.44 . . 130 19 19 HIS N N 113.9 . . 131 20 20 ARG H H 8.25 . . 132 20 20 ARG HA H 4.51 . . 133 20 20 ARG C C 173.9 . . 134 20 20 ARG CA C 53.20 . . 135 20 20 ARG CB C 28.01 . . 136 20 20 ARG N N 117.2 . . 137 21 21 ARG H H 7.88 . . 138 21 21 ARG HA H 4.43 . . 139 21 21 ARG C C 174.0 . . 140 21 21 ARG CA C 55.13 . . 141 21 21 ARG N N 122.8 . . 142 22 22 PRO HA H 4.44 . . 143 22 22 PRO HB2 H 1.72 . . 144 22 22 PRO HG2 H 2.38 . . 145 22 22 PRO HD2 H 3.93 . . 146 22 22 PRO HD3 H 3.78 . . 147 22 22 PRO C C 174.2 . . 148 22 22 PRO CB C 31.86 . . 149 22 22 PRO CD C 50.7 . . 150 23 23 ASN H H 8.34 . . 151 23 23 ASN HA H 4.85 . . 152 23 23 ASN HB2 H 2.58 . . 153 23 23 ASN HB3 H 3.24 . . 154 23 23 ASN HD21 H 8.97 . . 155 23 23 ASN HD22 H 6.86 . . 156 23 23 ASN C C 177.4 . . 157 23 23 ASN CA C 54.29 . . 158 23 23 ASN CB C 37.43 . . 159 23 23 ASN N N 111.4 . . 160 23 23 ASN ND2 N 118.8 . . 161 24 24 ILE H H 7.38 . . 162 24 24 ILE HA H 4.99 . . 163 24 24 ILE HB H 1.75 . . 164 24 24 ILE HG12 H 1.03 . . 165 24 24 ILE HG13 H 1.57 . . 166 24 24 ILE HG2 H 0.72 . . 167 24 24 ILE HD1 H 0.80 . . 168 24 24 ILE C C 175.5 . . 169 24 24 ILE CA C 59.71 . . 170 24 24 ILE CB C 40.19 . . 171 24 24 ILE CG1 C 27.94 . . 172 24 24 ILE CG2 C 16.86 . . 173 24 24 ILE CD1 C 13.60 . . 174 24 24 ILE N N 120.3 . . 175 25 25 ALA H H 8.57 . . 176 25 25 ALA HA H 4.92 . . 177 25 25 ALA HB H 1.18 . . 178 25 25 ALA C C 175.5 . . 179 25 25 ALA CA C 49.64 . . 180 25 25 ALA CB C 22.19 . . 181 25 25 ALA N N 127.2 . . 182 26 26 ILE H H 9.10 . . 183 26 26 ILE HA H 4.67 . . 184 26 26 ILE HB H 1.60 . . 185 26 26 ILE HG12 H 1.06 . . 186 26 26 ILE HG2 H 0.64 . . 187 26 26 ILE HD1 H 0.74 . . 188 26 26 ILE C C 176.8 . . 189 26 26 ILE CA C 60.04 . . 190 26 26 ILE CB C 38.14 . . 191 26 26 ILE N N 123.8 . . 192 27 27 ILE H H 9.3 . . 193 27 27 ILE HA H 4.26 . . 194 27 27 ILE HG12 H 0.55 . . 195 27 27 ILE HG2 H 0.34 . . 196 27 27 ILE HD1 H 0.88 . . 197 27 27 ILE C C 177.7 . . 198 27 27 ILE CA C 59.12 . . 199 27 27 ILE CB C 35.84 . . 200 27 27 ILE N N 128.9 . . 201 28 28 ASP H H 8.90 . . 202 28 28 ASP HB2 H 3.09 . . 203 28 28 ASP C C 174.2 . . 204 28 28 ASP CA C 51.23 . . 205 28 28 ASP CB C 42.27 . . 206 28 28 ASP N N 127.8 . . 207 29 29 VAL H H 8.04 . . 208 29 29 VAL HA H 5.42 . . 209 29 29 VAL HB H 2.64 . . 210 29 29 VAL HG1 H 1.09 . . 211 29 29 VAL HG2 H 0.69 . . 212 29 29 VAL C C 172.2 . . 213 29 29 VAL CA C 59.70 . . 214 29 29 VAL CB C 30.65 . . 215 29 29 VAL CG1 C 22.00 . . 216 29 29 VAL N N 116.7 . . 217 30 30 ARG H H 7.86 . . 218 30 30 ARG HA H 4.20 . . 219 30 30 ARG HB2 H 1.85 . . 220 30 30 ARG HG2 H 2.03 . . 221 30 30 ARG HD2 H 3.35 . . 222 30 30 ARG HD3 H 3.45 . . 223 30 30 ARG C C 176.5 . . 224 30 30 ARG CA C 57.59 . . 225 30 30 ARG CB C 33.32 . . 226 30 30 ARG N N 118.0 . . 227 31 31 ASP H H 7.65 . . 228 31 31 ASP HA H 5.20 . . 229 31 31 ASP HB2 H 2.67 . . 230 31 31 ASP HB3 H 2.87 . . 231 31 31 ASP C C 174.5 . . 232 31 31 ASP CA C 54.21 . . 233 31 31 ASP CB C 42.76 . . 234 31 31 ASP N N 121.9 . . 235 32 32 GLU H H 8.98 . . 236 32 32 GLU HA H 4.05 . . 237 32 32 GLU HB2 H 2.27 . . 238 32 32 GLU HG2 H 2.59 . . 239 32 32 GLU C C 173.8 . . 240 32 32 GLU CA C 59.62 . . 241 32 32 GLU CB C 28.79 . . 242 32 32 GLU N N 123.0 . . 243 33 33 GLU H H 9.87 . . 244 33 33 GLU HA H 4.05 . . 245 33 33 GLU HB2 H 2.17 . . 246 33 33 GLU HB3 H 2.27 . . 247 33 33 GLU HG2 H 2.49 . . 248 33 33 GLU HG3 H 2.59 . . 249 33 33 GLU C C 172.8 . . 250 33 33 GLU CA C 60.23 . . 251 33 33 GLU CG C 36.5 . . 252 33 33 GLU N N 117.9 . . 253 34 34 ARG H H 6.91 . . 254 34 34 ARG HA H 3.58 . . 255 34 34 ARG HB2 H 1.24 . . 256 34 34 ARG HB3 H 1.15 . . 257 34 34 ARG HG2 H 0.68 . . 258 34 34 ARG HG3 H 0.51 . . 259 34 34 ARG C C 172.8 . . 260 34 34 ARG CA C 56.94 . . 261 34 34 ARG CB C 29.54 . . 262 34 34 ARG N N 114.7 . . 263 35 35 ASN H H 7.80 . . 264 35 35 ASN HA H 4.42 . . 265 35 35 ASN HB2 H 2.67 . . 266 35 35 ASN HD21 H 7.41 . . 267 35 35 ASN C C 175.3 . . 268 35 35 ASN CA C 54.73 . . 269 35 35 ASN CB C 38.53 . . 270 35 35 ASN N N 113.9 . . 271 36 36 TYR H H 6.79 . . 272 36 36 TYR HA H 5.00 . . 273 36 36 TYR HB2 H 3.02 . . 274 36 36 TYR HD1 H 7.11 . . 275 36 36 TYR HE1 H 7.41 . . 276 36 36 TYR C C 174.5 . . 277 36 36 TYR CA C 58.41 . . 278 36 36 TYR N N 113.8 . . 279 37 37 ASP H H 8.40 . . 280 37 37 ASP HA H 3.99 . . 281 37 37 ASP HB2 H 2.67 . . 282 37 37 ASP C C 174.1 . . 283 37 37 ASP CA C 54.88 . . 284 37 37 ASP N N 121.9 . . 285 38 38 GLY H H 7.95 . . 286 38 38 GLY HA2 H 3.89 . . 287 38 38 GLY CA C 42.59 . . 288 38 38 GLY N N 104.51 . . 289 39 39 HIS H H 8.59 . . 290 39 39 HIS HA H 4.29 . . 291 39 39 HIS HB2 H 2.92 . . 292 39 39 HIS C C 177.8 . . 293 39 39 HIS CA C 55.48 . . 294 39 39 HIS CB C 31.10 . . 295 39 39 HIS N N 112.3 . . 296 40 40 ILE H H 9.85 . . 297 40 40 ILE HA H 3.82 . . 298 40 40 ILE HB H 1.49 . . 299 40 40 ILE HG12 H 0.88 . . 300 40 40 ILE HG13 H 1.06 . . 301 40 40 ILE HG2 H 0.55 . . 302 40 40 ILE HD1 H -0.60 . . 303 40 40 ILE C C 173.9 . . 304 40 40 ILE CA C 63.39 . . 305 40 40 ILE CB C 37.99 . . 306 40 40 ILE CG2 C 16.65 . . 307 40 40 ILE CD1 C 11.99 . . 308 40 40 ILE N N 121.3 . . 309 41 41 ALA H H 9.85 . . 310 41 41 ALA HA H 4.62 . . 311 41 41 ALA HB H 1.49 . . 312 41 41 ALA C C 173.2 . . 313 41 41 ALA CA C 53.78 . . 314 41 41 ALA CB C 19.09 . . 315 41 41 ALA N N 135.4 . . 316 42 42 GLY H H 9.87 . . 317 42 42 GLY HA2 H 3.78 . . 318 42 42 GLY HA3 H 4.2 . . 319 42 42 GLY C C 175.6 . . 320 42 42 GLY CA C 43.87 . . 321 42 42 GLY N N 112.6 . . 322 43 43 SER H H 8.26 . . 323 43 43 SER HA H 4.58 . . 324 43 43 SER HB2 H 3.87 . . 325 43 43 SER C C 176.7 . . 326 43 43 SER CA C 58.90 . . 327 43 43 SER CB C 64.91 . . 328 43 43 SER N N 115.0 . . 329 44 44 LEU H H 9.15 . . 330 44 44 LEU HA H 4.56 . . 331 44 44 LEU HB2 H 1.62 . . 332 44 44 LEU HB3 H 1.87 . . 333 44 44 LEU HD1 H 0.90 . . 334 44 44 LEU HD2 H 0.38 . . 335 44 44 LEU C C 175.0 . . 336 44 44 LEU CA C 54.04 . . 337 44 44 LEU CB C 43.35 . . 338 44 44 LEU N N 122.8 . . 339 45 45 HIS H H 8.74 . . 340 45 45 HIS HA H 5.47 . . 341 45 45 HIS HB2 H 2.33 . . 342 45 45 HIS HB3 H 3.04 . . 343 45 45 HIS HD1 H 6.72 . . 344 45 45 HIS C C 176.5 . . 345 45 45 HIS CA C 54.00 . . 346 45 45 HIS CB C 32.62 . . 347 45 45 HIS N N 122.9 . . 348 46 46 TYR H H 8.37 . . 349 46 46 TYR HA H 4.05 . . 350 46 46 TYR HB2 H 2.45 . . 351 46 46 TYR HB3 H 2.82 . . 352 46 46 TYR HD1 H 6.73 . . 353 46 46 TYR C C 177.2 . . 354 46 46 TYR CA C 57.60 . . 355 46 46 TYR CB C 39.71 . . 356 46 46 TYR N N 132.3 . . 357 47 47 ALA H H 7.19 . . 358 47 47 ALA HA H 4.06 . . 359 47 47 ALA HB H 1.27 . . 360 47 47 ALA C C 170.5 . . 361 47 47 ALA CA C 52.25 . . 362 47 47 ALA CB C 19.22 . . 363 47 47 ALA N N 121.3 . . 364 48 48 SER H H 7.88 . . 365 48 48 SER HA H 4.09 . . 366 48 48 SER C C 170.6 . . 367 48 48 SER CA C 62.77 . . 368 48 48 SER N N 119.1 . . 369 49 49 GLY H H 9.92 . . 370 49 49 GLY HA2 H 3.85 . . 371 49 49 GLY HA3 H 3.97 . . 372 49 49 GLY C C 175.8 . . 373 49 49 GLY CA C 46.11 . . 374 49 49 GLY N N 110.8 . . 375 50 50 SER H H 7.44 . . 376 50 50 SER HA H 4.99 . . 377 50 50 SER HB2 H 4.05 . . 378 50 50 SER HB3 H 3.78 . . 379 50 50 SER C C 175.9 . . 380 50 50 SER CA C 56.96 . . 381 50 50 SER CB C 63.95 . . 382 50 50 SER N N 111.3 . . 383 51 51 PHE H H 7.65 . . 384 51 51 PHE HA H 3.87 . . 385 51 51 PHE HB2 H 3.01 . . 386 51 51 PHE HB3 H 3.44 . . 387 51 51 PHE HD1 H 7.43 . . 388 51 51 PHE HE1 H 7.57 . . 389 51 51 PHE C C 173.8 . . 390 51 51 PHE CA C 64.16 . . 391 51 51 PHE CB C 40.94 . . 392 51 51 PHE N N 124.8 . . 393 52 52 ASP H H 8.60 . . 394 52 52 ASP HA H 4.23 . . 395 52 52 ASP HB2 H 2.60 . . 396 52 52 ASP HB3 H 2.70 . . 397 52 52 ASP C C 172.6 . . 398 52 52 ASP CA C 57.92 . . 399 52 52 ASP CB C 40.28 . . 400 52 52 ASP N N 112.3 . . 401 53 53 ASP H H 7.74 . . 402 53 53 ASP HA H 4.52 . . 403 53 53 ASP HB2 H 2.70 . . 404 53 53 ASP C C 173.1 . . 405 53 53 ASP CA C 56.24 . . 406 53 53 ASP CB C 41.37 . . 407 53 53 ASP N N 116.9 . . 408 54 54 LYS H H 7.58 . . 409 54 54 LYS HA H 4.58 . . 410 54 54 LYS HB3 H 2.18 . . 411 54 54 LYS HG2 H 1.34 . . 412 54 54 LYS HG3 H 1.52 . . 413 54 54 LYS HD2 H 1.73 . . 414 54 54 LYS C C 174.1 . . 415 54 54 LYS CA C 55.10 . . 416 54 54 LYS CB C 33.50 . . 417 54 54 LYS N N 117.1 . . 418 55 55 ILE H H 7.05 . . 419 55 55 ILE HA H 3.07 . . 420 55 55 ILE HB H 1.26 . . 421 55 55 ILE HG12 H 1.11 . . 422 55 55 ILE HG13 H 0.95 . . 423 55 55 ILE HG2 H 0.15 . . 424 55 55 ILE HD1 H 0.65 . . 425 55 55 ILE C C 174.8 . . 426 55 55 ILE CA C 67.16 . . 427 55 55 ILE CB C 37.58 . . 428 55 55 ILE CG1 C 28.11 . . 429 55 55 ILE CG2 C 16.45 . . 430 55 55 ILE CD1 C 15.00 . . 431 55 55 ILE N N 122.5 . . 432 56 56 SER H H 8.23 . . 433 56 56 SER HA H 3.90 . . 434 56 56 SER C C 174.8 . . 435 56 56 SER CA C 62.16 . . 436 56 56 SER N N 114.4 . . 437 57 57 HIS H H 7.44 . . 438 57 57 HIS HA H 4.10 . . 439 57 57 HIS HB2 H 3.24 . . 440 57 57 HIS HB3 H 3.39 . . 441 57 57 HIS HD1 H 7.11 . . 442 57 57 HIS C C 173.0 . . 443 57 57 HIS CA C 61.01 . . 444 57 57 HIS CB C 30.67 . . 445 57 57 HIS N N 124.3 . . 446 58 58 LEU H H 8.05 . . 447 58 58 LEU HA H 3.90 . . 448 58 58 LEU HB2 H 1.61 . . 449 58 58 LEU HD1 H 0.41 . . 450 58 58 LEU HD2 H 0.57 . . 451 58 58 LEU C C 172.6 . . 452 58 58 LEU CA C 59.36 . . 453 58 58 LEU CB C 40.49 . . 454 58 58 LEU N N 122.3 . . 455 59 59 VAL H H 7.99 . . 456 59 59 VAL HA H 3.25 . . 457 59 59 VAL HB H 2.05 . . 458 59 59 VAL HG1 H 0.90 . . 459 59 59 VAL C C 173.0 . . 460 59 59 VAL CA C 68.69 . . 461 59 59 VAL CB C 31.40 . . 462 59 59 VAL CG1 C 24.29 . . 463 59 59 VAL N N 116.01 . . 464 60 60 GLN H H 7.52 . . 465 60 60 GLN HA H 4.01 . . 466 60 60 GLN HB2 H 2.05 . . 467 60 60 GLN HG2 H 2.41 . . 468 60 60 GLN C C 173.5 . . 469 60 60 GLN CA C 58.60 . . 470 60 60 GLN CB C 28.37 . . 471 60 60 GLN CG C 33.64 . . 472 60 60 GLN N N 116.1 . . 473 61 61 ASN H H 7.88 . . 474 61 61 ASN HA H 4.61 . . 475 61 61 ASN HB2 H 2.79 . . 476 61 61 ASN HD21 H 6.74 . . 477 61 61 ASN HD22 H 7.39 . . 478 61 61 ASN C C 174.3 . . 479 61 61 ASN CA C 55.18 . . 480 61 61 ASN CB C 39.90 . . 481 61 61 ASN N N 116.5 . . 482 61 61 ASN ND2 N 113.15 . . 483 62 62 VAL H H 7.58 . . 484 62 62 VAL HA H 4.59 . . 485 62 62 VAL HB H 2.35 . . 486 62 62 VAL HG1 H 0.88 . . 487 62 62 VAL HG2 H 0.64 . . 488 62 62 VAL C C 175.3 . . 489 62 62 VAL CA C 60.75 . . 490 62 62 VAL CB C 31.11 . . 491 62 62 VAL CG1 C 18.28 . . 492 62 62 VAL CG2 C 21.08 . . 493 62 62 VAL N N 110.35 . . 494 63 63 LYS H H 7.26 . . 495 63 63 LYS HA H 4.12 . . 496 63 63 LYS HB2 H 1.89 . . 497 63 63 LYS C C 174.6 . . 498 63 63 LYS CA C 59.47 . . 499 63 63 LYS CB C 32.16 . . 500 63 63 LYS N N 120.1 . . 501 64 64 ASP H H 8.61 . . 502 64 64 ASP HA H 4.63 . . 503 64 64 ASP HB2 H 2.76 . . 504 64 64 ASP C C 175.1 . . 505 64 64 ASP CA C 54.37 . . 506 64 64 ASP CB C 40.07 . . 507 64 64 ASP N N 116.8 . . 508 65 65 LYS H H 7.87 . . 509 65 65 LYS HA H 4.36 . . 510 65 65 LYS HB2 H 1.61 . . 511 65 65 LYS HB3 H 1.35 . . 512 65 65 LYS HG3 H 1.15 . . 513 65 65 LYS C C 175.6 . . 514 65 65 LYS CA C 54.26 . . 515 65 65 LYS CB C 32.53 . . 516 65 65 LYS N N 120.2 . . 517 66 66 ASP H H 8.23 . . 518 66 66 ASP HA H 5.28 . . 519 66 66 ASP HB2 H 2.58 . . 520 66 66 ASP HB3 H 3.02 . . 521 66 66 ASP C C 170.5 . . 522 66 66 ASP CA C 53.70 . . 523 66 66 ASP CB C 42.86 . . 524 66 66 ASP N N 115.7 . . 525 67 67 THR H H 7.88 . . 526 67 67 THR HA H 5.49 . . 527 67 67 THR HB H 4.03 . . 528 67 67 THR HG2 H 1.03 . . 529 67 67 THR C C 178.5 . . 530 67 67 THR CA C 62.77 . . 531 67 67 THR CB C 73.25 . . 532 67 67 THR CG2 C 20.36 . . 533 67 67 THR N N 119.1 . . 534 68 68 LEU H H 8.81 . . 535 68 68 LEU HA H 5.35 . . 536 68 68 LEU HB2 H 1.84 . . 537 68 68 LEU HG H 1.65 . . 538 68 68 LEU HD1 H 0.83 . . 539 68 68 LEU HD2 H 1.00 . . 540 68 68 LEU C C 175.4 . . 541 68 68 LEU CA C 52.42 . . 542 68 68 LEU CB C 44.94 . . 543 68 68 LEU CD1 C 24.60 . . 544 68 68 LEU N N 125.9 . . 545 69 69 VAL H H 8.95 . . 546 69 69 VAL HA H 4.74 . . 547 69 69 VAL HB H 2.0 . . 548 69 69 VAL HG1 H 0.79 . . 549 69 69 VAL C C 175.5 . . 550 69 69 VAL CA C 60.94 . . 551 69 69 VAL CB C 33.15 . . 552 69 69 VAL N N 121.8 . . 553 70 70 PHE H H 9.79 . . 554 70 70 PHE HA H 5.24 . . 555 70 70 PHE HB2 H 2.52 . . 556 70 70 PHE HB3 H 3.03 . . 557 70 70 PHE HD1 H 7.12 . . 558 70 70 PHE C C 173.6 . . 559 70 70 PHE CA C 57.68 . . 560 70 70 PHE CB C 43.23 . . 561 70 70 PHE N N 126.4 . . 562 71 71 HIS H H 9.10 . . 563 71 71 HIS HA H 4.98 . . 564 71 71 HIS HB2 H 3.08 . . 565 71 71 HIS HB3 H 3.20 . . 566 71 71 HIS C C 178.9 . . 567 71 71 HIS CA C 55.67 . . 568 71 71 HIS N N 112.7 . . 569 72 72 SER H H 8.59 . . 570 72 72 SER HA H 4.30 . . 571 72 72 SER C C 177.8 . . 572 72 72 SER CA C 55.5 . . 573 72 72 SER N N 112.3 . . 574 73 73 ALA CA C 57.89 . . 575 73 73 ALA CB C 17.93 . . 576 74 74 LEU H H 8.98 . . 577 74 74 LEU C C 173.2 . . 578 74 74 LEU CA C 54.09 . . 579 74 74 LEU N N 114.7 . . 580 75 75 SER H H 7.68 . . 581 75 75 SER HA H 4.27 . . 582 75 75 SER C C 177.9 . . 583 75 75 SER CA C 59.62 . . 584 75 75 SER CB C 64.47 . . 585 75 75 SER N N 111.3 . . 586 76 76 GLN H H 9.81 . . 587 76 76 GLN HA H 4.53 . . 588 76 76 GLN HB2 H 1.96 . . 589 76 76 GLN HB3 H 2.10 . . 590 76 76 GLN HG2 H 2.23 . . 591 76 76 GLN HG3 H 2.37 . . 592 76 76 GLN C C 174.5 . . 593 76 76 GLN CA C 57.33 . . 594 76 76 GLN CB C 41.42 . . 595 76 76 GLN N N 119.0 . . 596 77 77 VAL H H 10.23 . . 597 77 77 VAL HA H 4.27 . . 598 77 77 VAL HB H 2.53 . . 599 77 77 VAL HG1 H 0.98 . . 600 77 77 VAL C C 173.1 . . 601 77 77 VAL CA C 65.9 . . 602 77 77 VAL CB C 33.93 . . 603 77 77 VAL N N 122.3 . . 604 78 78 ARG H H 10.21 . . 605 78 78 ARG HA H 4.17 . . 606 78 78 ARG HB2 H 2.08 . . 607 78 78 ARG HB3 H 1.88 . . 608 78 78 ARG HG2 H 1.32 . . 609 78 78 ARG C C 172.6 . . 610 78 78 ARG CA C 61.44 . . 611 78 78 ARG N N 124.8 . . 612 79 79 GLY H H 9.86 . . 613 79 79 GLY HA2 H 3.85 . . 614 79 79 GLY HA3 H 3.98 . . 615 79 79 GLY C C 175.9 . . 616 79 79 GLY CA C 46.25 . . 617 79 79 GLY N N 110.8 . . 618 80 80 PRO HA H 4.84 . . 619 80 80 PRO HB2 H 2.32 . . 620 80 80 PRO HG2 H 1.94 . . 621 80 80 PRO HD2 H 3.38 . . 622 80 80 PRO CA C 65.15 . . 623 80 80 PRO CB C 31.55 . . 624 81 81 THR H H 7.66 . . 625 81 81 THR HA H 3.80 . . 626 81 81 THR HB H 4.24 . . 627 81 81 THR HG2 H 1.20 . . 628 81 81 THR C C 174.0 . . 629 81 81 THR CA C 67.23 . . 630 81 81 THR CB C 68.49 . . 631 81 81 THR N N 112.8 . . 632 82 82 CYS H H 8.19 . . 633 82 82 CYS HA H 3.50 . . 634 82 82 CYS HB2 H 2.30 . . 635 82 82 CYS HB3 H 2.50 . . 636 82 82 CYS C C 175.9 . . 637 82 82 CYS CA C 65.32 . . 638 82 82 CYS CB C 26.93 . . 639 82 82 CYS N N 119.8 . . 640 83 83 ALA H H 7.27 . . 641 83 83 ALA HA H 2.38 . . 642 83 83 ALA HB H 0.64 . . 643 83 83 ALA C C 172.6 . . 644 83 83 ALA CA C 54.86 . . 645 83 83 ALA CB C 17.96 . . 646 83 83 ALA N N 121.3 . . 647 84 84 ARG H H 7.5 . . 648 84 84 ARG HA H 3.72 . . 649 84 84 ARG HB2 H 1.84 . . 650 84 84 ARG HG2 H 1.70 . . 651 84 84 ARG HG3 H 1.60 . . 652 84 84 ARG C C 172.5 . . 653 84 84 ARG CA C 59.48 . . 654 84 84 ARG CB C 29.37 . . 655 84 84 ARG CG C 27.33 . . 656 84 84 ARG N N 115.4 . . 657 85 85 ARG H H 7.93 . . 658 85 85 ARG HA H 4.20 . . 659 85 85 ARG HB2 H 2.07 . . 660 85 85 ARG HG2 H 1.79 . . 661 85 85 ARG HD2 H 3.39 . . 662 85 85 ARG C C 171.8 . . 663 85 85 ARG CA C 58.99 . . 664 85 85 ARG CB C 29.19 . . 665 85 85 ARG CD C 42.49 . . 666 85 85 ARG N N 119.5 . . 667 86 86 LEU H H 8.07 . . 668 86 86 LEU HA H 4.33 . . 669 86 86 LEU HD1 H 0.95 . . 670 86 86 LEU HD2 H 0.65 . . 671 86 86 LEU C C 173.1 . . 672 86 86 LEU CA C 58.54 . . 673 86 86 LEU CB C 40.83 . . 674 86 86 LEU N N 120.1 . . 675 87 87 VAL H H 8.00 . . 676 87 87 VAL HA H 4.32 . . 677 87 87 VAL HB H 2.16 . . 678 87 87 VAL HG1 H 0.96 . . 679 87 87 VAL C C 173.3 . . 680 87 87 VAL CA C 69.43 . . 681 87 87 VAL CB C 31.5 . . 682 87 87 VAL N N 119.7 . . 683 88 88 ASN H H 8.19 . . 684 88 88 ASN HA H 4.48 . . 685 88 88 ASN HB2 H 2.91 . . 686 88 88 ASN HB3 H 3.36 . . 687 88 88 ASN C C 173.8 . . 688 88 88 ASN CA C 56.56 . . 689 88 88 ASN CB C 38.29 . . 690 88 88 ASN N N 117.0 . . 691 89 89 TYR H H 8.30 . . 692 89 89 TYR HA H 4.25 . . 693 89 89 TYR HB2 H 3.15 . . 694 89 89 TYR HB3 H 3.32 . . 695 89 89 TYR HD1 H 6.96 . . 696 89 89 TYR HE1 H 6.73 . . 697 89 89 TYR C C 173.2 . . 698 89 89 TYR CA C 62.38 . . 699 89 89 TYR CB C 39.28 . . 700 89 89 TYR N N 122.01 . . 701 90 90 LEU H H 8.73 . . 702 90 90 LEU HA H 3.97 . . 703 90 90 LEU HB2 H 2.04 . . 704 90 90 LEU HB3 H 1.99 . . 705 90 90 LEU C C 171.2 . . 706 90 90 LEU CA C 57.93 . . 707 90 90 LEU CB C 41.06 . . 708 90 90 LEU N N 118.3 . . 709 91 91 ASP H H 8.19 . . 710 91 91 ASP HA H 4.48 . . 711 91 91 ASP HB2 H 2.72 . . 712 91 91 ASP HB3 H 2.86 . . 713 91 91 ASP C C 173.0 . . 714 91 91 ASP CA C 57.11 . . 715 91 91 ASP CB C 41.02 . . 716 91 91 ASP N N 118.8 . . 717 92 92 GLU H H 7.93 . . 718 92 92 GLU HA H 4.06 . . 719 92 92 GLU HB2 H 2.02 . . 720 92 92 GLU HG2 H 2.38 . . 721 92 92 GLU C C 173.1 . . 722 92 92 GLU CA C 58.68 . . 723 92 92 GLU CB C 30.00 . . 724 92 92 GLU CG C 36.42 . . 725 92 92 GLU N N 119.1 . . 726 93 93 LYS H H 7.83 . . 727 93 93 LYS HA H 4.05 . . 728 93 93 LYS HB2 H 1.53 . . 729 93 93 LYS HB3 H 1.73 . . 730 93 93 LYS HG2 H 1.09 . . 731 93 93 LYS HG3 H 1.16 . . 732 93 93 LYS HD2 H 1.41 . . 733 93 93 LYS C C 174.2 . . 734 93 93 LYS CA C 56.13 . . 735 93 93 LYS CB C 31.90 . . 736 93 93 LYS CG C 24.33 . . 737 93 93 LYS CD C 28.13 . . 738 93 93 LYS N N 117.6 . . 739 94 94 LYS H H 7.98 . . 740 94 94 LYS HA H 4.00 . . 741 94 94 LYS HB2 H 1.86 . . 742 94 94 LYS HG2 H 1.37 . . 743 94 94 LYS C C 174.4 . . 744 94 94 LYS CA C 57.52 . . 745 94 94 LYS CB C 30.55 . . 746 94 94 LYS CG C 24.84 . . 747 94 94 LYS N N 117.3 . . 748 95 95 GLU H H 7.81 . . 749 95 95 GLU HA H 4.31 . . 750 95 95 GLU HB2 H 1.92 . . 751 95 95 GLU HB3 H 1.79 . . 752 95 95 GLU HG2 H 2.15 . . 753 95 95 GLU C C 174.8 . . 754 95 95 GLU CA C 56.05 . . 755 95 95 GLU CB C 31.14 . . 756 95 95 GLU CG C 35.98 . . 757 95 95 GLU N N 118.3 . . 758 96 96 ASP H H 8.71 . . 759 96 96 ASP HA H 4.68 . . 760 96 96 ASP HB2 H 2.72 . . 761 96 96 ASP HB3 H 2.61 . . 762 96 96 ASP C C 174.7 . . 763 96 96 ASP CA C 54.45 . . 764 96 96 ASP CB C 40.67 . . 765 96 96 ASP N N 123.6 . . 766 97 97 THR H H 8.30 . . 767 97 97 THR HA H 4.64 . . 768 97 97 THR HB H 4.33 . . 769 97 97 THR HG2 H 1.18 . . 770 97 97 THR C C 176.1 . . 771 97 97 THR CA C 62.02 . . 772 97 97 THR CB C 71.25 . . 773 97 97 THR N N 115.5 . . 774 98 98 GLY H H 8.66 . . 775 98 98 GLY HA2 H 4.11 . . 776 98 98 GLY HA3 H 3.89 . . 777 98 98 GLY C C 176.1 . . 778 98 98 GLY CA C 44.14 . . 779 98 98 GLY N N 111.1 . . 780 99 99 ILE H H 7.91 . . 781 99 99 ILE HA H 3.72 . . 782 99 99 ILE HB H 1.72 . . 783 99 99 ILE HG12 H 0.97 . . 784 99 99 ILE HG13 H 1.18 . . 785 99 99 ILE HG2 H 0.67 . . 786 99 99 ILE HD1 H 0.85 . . 787 99 99 ILE C C 174.8 . . 788 99 99 ILE CA C 64.09 . . 789 99 99 ILE CB C 37.7 . . 790 99 99 ILE CD1 C 13.77 . . 791 99 99 ILE N N 120.2 . . 792 100 100 LYS H H 8.84 . . 793 100 100 LYS HA H 4.53 . . 794 100 100 LYS HB2 H 1.83 . . 795 100 100 LYS HB3 H 1.67 . . 796 100 100 LYS HG2 H 1.43 . . 797 100 100 LYS HG3 H 1.58 . . 798 100 100 LYS C C 174.8 . . 799 100 100 LYS CA C 56.81 . . 800 100 100 LYS CB C 35.11 . . 801 100 100 LYS CG C 24.70 . . 802 100 100 LYS N N 128.8 . . 803 101 101 ASN H H 8.19 . . 804 101 101 ASN HA H 5.16 . . 805 101 101 ASN HB2 H 2.62 . . 806 101 101 ASN HB3 H 2.87 . . 807 101 101 ASN C C 177.5 . . 808 101 101 ASN CA C 52.13 . . 809 101 101 ASN CB C 42.08 . . 810 101 101 ASN N N 116.5 . . 811 102 102 ILE H H 9.01 . . 812 102 102 ILE HA H 4.83 . . 813 102 102 ILE HB H 1.79 . . 814 102 102 ILE HG12 H 1.05 . . 815 102 102 ILE HG13 H 1.46 . . 816 102 102 ILE HG2 H 0.83 . . 817 102 102 ILE C C 177.4 . . 818 102 102 ILE CA C 61.85 . . 819 102 102 ILE CB C 38.80 . . 820 102 102 ILE N N 125.4 . . 821 103 103 MET H H 9.20 . . 822 103 103 MET HA H 5.67 . . 823 103 103 MET HB2 H 1.87 . . 824 103 103 MET HB3 H 1.77 . . 825 103 103 MET HG2 H 2.40 . . 826 103 103 MET HE H 2.23 . . 827 103 103 MET C C 175.4 . . 828 103 103 MET CA C 52.9 . . 829 103 103 MET CB C 38.36 . . 830 103 103 MET N N 123.7 . . 831 104 104 ILE H H 8.63 . . 832 104 104 ILE HA H 4.77 . . 833 104 104 ILE HG12 H 1.08 . . 834 104 104 ILE HG2 H 0.73 . . 835 104 104 ILE HD1 H 0.44 . . 836 104 104 ILE C C 175.3 . . 837 104 104 ILE CA C 59.4 . . 838 104 104 ILE CB C 40.24 . . 839 104 104 ILE CG2 C 18.47 . . 840 104 104 ILE CD1 C 14.62 . . 841 104 104 ILE N N 120.2 . . 842 105 105 LEU H H 8.46 . . 843 105 105 LEU HA H 4.90 . . 844 105 105 LEU HB2 H 1.82 . . 845 105 105 LEU HB3 H 1.72 . . 846 105 105 LEU HG H 0.80 . . 847 105 105 LEU HD1 H 0.34 . . 848 105 105 LEU HD2 H 0.94 . . 849 105 105 LEU C C 175.3 . . 850 105 105 LEU CA C 53.50 . . 851 105 105 LEU CB C 42.61 . . 852 105 105 LEU CD1 C 25.49 . . 853 105 105 LEU N N 125.6 . . 854 106 106 GLU H H 9.73 . . 855 106 106 GLU HA H 4.51 . . 856 106 106 GLU HB2 H 2.34 . . 857 106 106 GLU HG2 H 1.92 . . 858 106 106 GLU CA C 58.4 . . 859 106 106 GLU CB C 30.82 . . 860 106 106 GLU N N 138.6 . . 861 107 107 ARG H H 10.02 . . 862 107 107 ARG HA H 4.05 . . 863 107 107 ARG HB2 H 1.73 . . 864 107 107 ARG HB3 H 1.84 . . 865 107 107 ARG HD2 H 3.17 . . 866 107 107 ARG C C 173.1 . . 867 107 107 ARG CA C 59.83 . . 868 107 107 ARG N N 121.4 . . 869 108 108 GLY H H 7.77 . . 870 108 108 GLY HA2 H 4.07 . . 871 108 108 GLY HA3 H 3.77 . . 872 108 108 GLY C C 177.3 . . 873 108 108 GLY CA C 46.3 . . 874 108 108 GLY N N 101.6 . . 875 109 109 PHE H H 8.28 . . 876 109 109 PHE HA H 3.66 . . 877 109 109 PHE HB2 H 2.96 . . 878 109 109 PHE C C 173.3 . . 879 109 109 PHE CA C 62.82 . . 880 109 109 PHE CB C 39.84 . . 881 109 109 PHE N N 119.6 . . 882 110 110 ASN H H 9.60 . . 883 110 110 ASN HA H 4.39 . . 884 110 110 ASN HB2 H 2.90 . . 885 110 110 ASN C C 172.5 . . 886 110 110 ASN CA C 57.06 . . 887 110 110 ASN CB C 36.93 . . 888 110 110 ASN N N 119.3 . . 889 111 111 GLY H H 7.77 . . 890 111 111 GLY HA2 H 3.97 . . 891 111 111 GLY HA3 H 3.70 . . 892 111 111 GLY CA C 46.08 . . 893 111 111 GLY N N 105.3 . . 894 112 112 TRP H H 7.27 . . 895 112 112 TRP HA H 3.80 . . 896 112 112 TRP HB3 H 3.21 . . 897 112 112 TRP HD1 H 6.09 . . 898 112 112 TRP HE1 H 10.39 . . 899 112 112 TRP HZ2 H 6.87 . . 900 112 112 TRP C C 174.2 . . 901 112 112 TRP CA C 61.53 . . 902 112 112 TRP CB C 27.64 . . 903 112 112 TRP N N 126.7 . . 904 113 113 GLU H H 8.27 . . 905 113 113 GLU HA H 3.55 . . 906 113 113 GLU HB2 H 1.38 . . 907 113 113 GLU HB3 H 1.79 . . 908 113 113 GLU HG2 H 2.16 . . 909 113 113 GLU HG3 H 2.28 . . 910 113 113 GLU C C 170.6 . . 911 113 113 GLU CA C 60.01 . . 912 113 113 GLU CB C 29.12 . . 913 113 113 GLU CG C 35.98 . . 914 113 113 GLU N N 118.7 . . 915 114 114 ALA H H 8.35 . . 916 114 114 ALA HA H 4.11 . . 917 114 114 ALA HB H 1.49 . . 918 114 114 ALA C C 172.4 . . 919 114 114 ALA CA C 54.8 . . 920 114 114 ALA CB C 18.41 . . 921 114 114 ALA N N 121.2 . . 922 115 115 SER H H 7.41 . . 923 115 115 SER HA H 3.85 . . 924 115 115 SER HB2 H 4.46 . . 925 115 115 SER C C 175.5 . . 926 115 115 SER CA C 58.57 . . 927 115 115 SER CB C 63.45 . . 928 115 115 SER N N 109.5 . . 929 116 116 GLY H H 7.73 . . 930 116 116 GLY HA2 H 3.74 . . 931 116 116 GLY HA3 H 4.01 . . 932 116 116 GLY C C 175.9 . . 933 116 116 GLY CA C 44.81 . . 934 116 116 GLY N N 109.0 . . 935 117 117 LYS H H 6.85 . . 936 117 117 LYS HA H 3.96 . . 937 117 117 LYS HB2 H 0.69 . . 938 117 117 LYS HB3 H 0.89 . . 939 117 117 LYS HG2 H -0.08 . . 940 117 117 LYS HG3 H -0.60 . . 941 117 117 LYS C C 177.1 . . 942 117 117 LYS CA C 54.22 . . 943 117 117 LYS CB C 27.90 . . 944 117 117 LYS CG C 26.83 . . 945 117 117 LYS N N 119.5 . . 946 118 118 PRO HD3 H 3.60 . . 947 118 118 PRO C C 172.7 . . 948 118 118 PRO CA C 63.85 . . 949 118 118 PRO CB C 32.01 . . 950 118 118 PRO CD C 50.24 . . 951 119 119 VAL H H 9.02 . . 952 119 119 VAL HA H 4.39 . . 953 119 119 VAL HB H 2.10 . . 954 119 119 VAL HG1 H 1.13 . . 955 119 119 VAL HG2 H 1.09 . . 956 119 119 VAL C C 176.9 . . 957 119 119 VAL CA C 62.55 . . 958 119 119 VAL CB C 35.92 . . 959 119 119 VAL CG1 C 22.65 . . 960 119 119 VAL CG2 C 21.30 . . 961 119 119 VAL N N 126.8 . . 962 120 120 CYS H H 9.23 . . 963 120 120 CYS HA H 4.31 . . 964 120 120 CYS HB2 H 2.25 . . 965 120 120 CYS HB3 H 2.56 . . 966 120 120 CYS C C 172.14 . . 967 120 120 CYS CA C 59.68 . . 968 120 120 CYS CB C 30.50 . . 969 120 120 CYS N N 130.6 . . 970 121 121 ARG H H 8.51 . . 971 121 121 ARG HA H 4.43 . . 972 121 121 ARG C C 174.4 . . 973 121 121 ARG CA C 54.42 . . 974 121 121 ARG N N 126.7 . . 975 122 122 CYS H H 9.01 . . 976 122 122 CYS HA H 4.66 . . 977 122 122 CYS HB2 H 3.10 . . 978 122 122 CYS HB3 H 3.36 . . 979 122 122 CYS C C 175.52 . . 980 122 122 CYS CA C 61.04 . . 981 122 122 CYS CB C 28.77 . . 982 122 122 CYS N N 123.5 . . 983 123 123 ALA H H 8.8 . . 984 123 123 ALA HA H 4.73 . . 985 123 123 ALA HB H 1.39 . . 986 123 123 ALA C C 173.2 . . 987 123 123 ALA CA C 49.98 . . 988 123 123 ALA CB C 19.56 . . 989 123 123 ALA N N 122.1 . . 990 124 124 GLU H H 8.04 . . 991 124 124 GLU HA H 4.32 . . 992 124 124 GLU HB2 H 2.08 . . 993 124 124 GLU HB3 H 2.14 . . 994 124 124 GLU HG2 H 2.27 . . 995 124 124 GLU HG3 H 2.40 . . 996 124 124 GLU C C 175.3 . . 997 124 124 GLU CA C 56.46 . . 998 124 124 GLU N N 121.3 . . 999 125 125 VAL H H 8.35 . . 1000 125 125 VAL HA H 4.11 . . 1001 125 125 VAL C C 176.1 . . 1002 125 125 VAL CA C 59.70 . . 1003 125 125 VAL N N 121.2 . . 1004 126 126 PRO CA C 64.01 . . 1005 127 127 CYS H H 8.05 . . 1006 127 127 CYS CA C 61.58 . . 1007 127 127 CYS CB C 28.86 . . 1008 127 127 CYS N N 120.48 . . 1009 128 128 LYS H H 9.02 . . 1010 128 128 LYS HA H 4.38 . . 1011 128 128 LYS HB2 H 1.81 . . 1012 128 128 LYS HB3 H 1.93 . . 1013 128 128 LYS C C 173.1 . . 1014 128 128 LYS CA C 56.46 . . 1015 128 128 LYS CB C 32.98 . . 1016 128 128 LYS N N 130.5 . . 1017 129 129 GLY H H 9.51 . . 1018 129 129 GLY HA2 H 3.93 . . 1019 129 129 GLY C C 176.5 . . 1020 129 129 GLY CA C 45.12 . . 1021 129 129 GLY N N 113.5 . . 1022 130 130 ASP H H 8.41 . . 1023 130 130 ASP HA H 4.72 . . 1024 130 130 ASP HB2 H 2.71 . . 1025 130 130 ASP C C 174.8 . . 1026 130 130 ASP CA C 54.38 . . 1027 130 130 ASP CB C 41.32 . . 1028 130 130 ASP N N 119.7 . . 1029 131 131 CYS H H 8.35 . . 1030 131 131 CYS HA H 4.75 . . 1031 131 131 CYS CA C 58.87 . . 1032 131 131 CYS N N 119.49 . . 1033 132 132 ALA H H 7.77 . . 1034 132 132 ALA HA H 4.18 . . 1035 132 132 ALA HB H 1.33 . . 1036 132 132 ALA C C 169.2 . . 1037 132 132 ALA CA C 53.9 . . 1038 132 132 ALA N N 131.4 . . stop_ save_