data_19330 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence Specific Backbone 1H, 15N and 13C assignments of the MAPK binding domain of DUSP 16 ; _BMRB_accession_number 19330 _BMRB_flat_file_name bmr19330.str _Entry_type original _Submission_date 2013-06-28 _Accession_date 2013-06-28 _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 'Senthil Kumar' Ganesan . . 2 Peti Wolfgang . . 3 Page Rebecca . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 123 "13C chemical shifts" 379 "15N chemical shifts" 123 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-09 update BMRB 'update entry citation' 2013-08-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Basis for the Regulation of the Mitogen-activated Protein (MAP) Kinase p38 by the Dual Specificity Phosphatase 16 MAP Kinase Binding Domain in Solution.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23926106 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kumar 'Ganesan Senthil' . . 2 Zettl Heiko . . 3 Page Rebecca . . 4 Peti Wolfgang . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 288 _Journal_issue 39 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 28347 _Page_last 28356 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DUSP16 Monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MAPK $DUSP16 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DUSP16 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DUSP16 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 132 _Mol_residue_sequence ; GTQIVTERLVALLESGTEKV LLIDSRPFVEYNTSHILEAI NINCSKLMKRRLQQDKVLIT ELIQHSAKHKVDIDCSQKVV VYDQSSQDVASLSSDCFLTV LLGKLEKSFNSVHLLAGGFA EFSRCFPGLCEG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 7 GLY 2 8 THR 3 9 GLN 4 10 ILE 5 11 VAL 6 12 THR 7 13 GLU 8 14 ARG 9 15 LEU 10 16 VAL 11 17 ALA 12 18 LEU 13 19 LEU 14 20 GLU 15 21 SER 16 22 GLY 17 23 THR 18 24 GLU 19 25 LYS 20 26 VAL 21 27 LEU 22 28 LEU 23 29 ILE 24 30 ASP 25 31 SER 26 32 ARG 27 33 PRO 28 34 PHE 29 35 VAL 30 36 GLU 31 37 TYR 32 38 ASN 33 39 THR 34 40 SER 35 41 HIS 36 42 ILE 37 43 LEU 38 44 GLU 39 45 ALA 40 46 ILE 41 47 ASN 42 48 ILE 43 49 ASN 44 50 CYS 45 51 SER 46 52 LYS 47 53 LEU 48 54 MET 49 55 LYS 50 56 ARG 51 57 ARG 52 58 LEU 53 59 GLN 54 60 GLN 55 61 ASP 56 62 LYS 57 63 VAL 58 64 LEU 59 65 ILE 60 66 THR 61 67 GLU 62 68 LEU 63 69 ILE 64 70 GLN 65 71 HIS 66 72 SER 67 73 ALA 68 74 LYS 69 75 HIS 70 76 LYS 71 77 VAL 72 78 ASP 73 79 ILE 74 80 ASP 75 81 CYS 76 82 SER 77 83 GLN 78 84 LYS 79 85 VAL 80 86 VAL 81 87 VAL 82 88 TYR 83 89 ASP 84 90 GLN 85 91 SER 86 92 SER 87 93 GLN 88 94 ASP 89 95 VAL 90 96 ALA 91 97 SER 92 98 LEU 93 99 SER 94 100 SER 95 101 ASP 96 102 CYS 97 103 PHE 98 104 LEU 99 105 THR 100 106 VAL 101 107 LEU 102 108 LEU 103 109 GLY 104 110 LYS 105 111 LEU 106 112 GLU 107 113 LYS 108 114 SER 109 115 PHE 110 116 ASN 111 117 SER 112 118 VAL 113 119 HIS 114 120 LEU 115 121 LEU 116 122 ALA 117 123 GLY 118 124 GLY 119 125 PHE 120 126 ALA 121 127 GLU 122 128 PHE 123 129 SER 124 130 ARG 125 131 CYS 126 132 PHE 127 133 PRO 128 134 GLY 129 135 LEU 130 136 CYS 131 137 GLU 132 138 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2VSW "The Structure Of The Rhodanese Domain Of The Human Dual Specificity Phosphatase 16" 100.00 153 100.00 100.00 3.30e-89 PDB 3TG3 "Crystal Structure Of The Mapk Binding Domain Of Mkp7" 100.00 142 100.00 100.00 2.88e-89 DBJ BAB21791 "KIAA1700 protein [Homo sapiens]" 100.00 690 100.00 100.00 1.69e-84 DBJ BAB40814 "MAPK phosphatase-7 [Homo sapiens]" 100.00 665 100.00 100.00 9.69e-85 DBJ BAB47240 "MAP kinase phosphatase-7 [Mus musculus]" 100.00 660 96.97 98.48 4.97e-82 DBJ BAB71060 "unnamed protein product [Homo sapiens]" 100.00 665 100.00 100.00 1.11e-84 DBJ BAC29138 "unnamed protein product [Mus musculus]" 100.00 206 96.97 98.48 4.30e-86 GB AAH31643 "Unknown (protein for IMAGE:5176724), partial [Homo sapiens]" 67.42 616 100.00 100.00 7.81e-53 GB AAH42101 "DUSP16 protein [Homo sapiens]" 100.00 662 100.00 100.00 8.83e-85 GB AAH57321 "Dual specificity phosphatase 16 [Mus musculus]" 100.00 660 96.97 98.48 3.81e-82 GB AAH59232 "Dual specificity phosphatase 16 [Mus musculus]" 100.00 660 96.97 98.48 3.81e-82 GB AAI09235 "Dual specificity phosphatase 16 [Homo sapiens]" 100.00 665 100.00 100.00 1.08e-84 REF NP_001041519 "dual specificity protein phosphatase 16 isoform B1 [Mus musculus]" 100.00 338 96.97 98.48 2.47e-84 REF NP_001100094 "dual specificity protein phosphatase 16 [Rattus norvegicus]" 100.00 661 99.24 99.24 3.93e-84 REF NP_085143 "dual specificity protein phosphatase 16 [Homo sapiens]" 100.00 665 100.00 100.00 9.69e-85 REF NP_569714 "dual specificity protein phosphatase 16 isoform A1 [Mus musculus]" 100.00 660 96.97 98.48 3.81e-82 REF XP_001084619 "PREDICTED: dual specificity protein phosphatase 16 [Macaca mulatta]" 100.00 665 100.00 100.00 1.00e-84 SP Q9BY84 "RecName: Full=Dual specificity protein phosphatase 16; AltName: Full=Mitogen-activated protein kinase phosphatase 7; Short=MAP " 100.00 665 100.00 100.00 9.69e-85 TPG DAA29345 "TPA: dual specificity phosphatase 8-like [Bos taurus]" 100.00 643 97.73 100.00 2.89e-84 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DUSP16 Human 9606 Eukaryota Metazoa Homo sapiens 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 $DUSP16 'recombinant technology' . Escherichia coli 'BL21 (DE3) RIL' pet30a 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 $DUSP16 0.5 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 DSS C 13 'methyl protons' ppm 0 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 na indirect . . . 0.101329118 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCACB' '3D HNCA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MAPK _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 7 1 GLY H H 8.71 0.020 1 2 7 1 GLY CA C 44.87 0.3 1 3 7 1 GLY N N 113.22 0.3 1 4 8 2 THR H H 8.28 0.020 1 5 8 2 THR CA C 62.03 0.3 1 6 8 2 THR CB C 69.92 0.3 1 7 8 2 THR CG2 C 21.78 0.3 1 8 8 2 THR N N 113.71 0.3 1 9 9 3 GLN H H 8.55 0.020 1 10 9 3 GLN CA C 55.90 0.3 1 11 9 3 GLN CB C 30.60 0.3 1 12 9 3 GLN CG C 34.43 0.3 1 13 9 3 GLN N N 121.83 0.3 1 14 10 4 ILE H H 8.67 0.020 1 15 10 4 ILE CA C 58.54 0.3 1 16 10 4 ILE CB C 41.76 0.3 1 17 10 4 ILE CG1 C 27.88 0.3 1 18 10 4 ILE CD1 C 16.47 0.3 1 19 10 4 ILE N N 120.82 0.3 1 20 11 5 VAL H H 7.87 0.020 1 21 11 5 VAL CA C 60.06 0.3 1 22 11 5 VAL CB C 32.64 0.3 1 23 11 5 VAL CG1 C 21.46 0.3 1 24 11 5 VAL CG2 C 18.96 0.3 1 25 11 5 VAL N N 119.04 0.3 1 26 12 6 THR H H 9.25 0.020 1 27 12 6 THR CA C 68.29 0.3 1 28 12 6 THR CB C 69.64 0.3 1 29 12 6 THR CG2 C 23.03 0.3 1 30 12 6 THR N N 118.28 0.3 1 31 13 7 GLU H H 9.16 0.020 1 32 13 7 GLU CA C 60.08 0.3 1 33 13 7 GLU CB C 28.62 0.3 1 34 13 7 GLU CG C 36.20 0.3 1 35 13 7 GLU N N 118.33 0.3 1 36 14 8 ARG H H 7.12 0.020 1 37 14 8 ARG CA C 56.98 0.3 1 38 14 8 ARG CB C 29.13 0.3 1 39 14 8 ARG CG C 26.63 0.3 1 40 14 8 ARG CD C 42.62 0.3 1 41 14 8 ARG N N 119.81 0.3 1 42 15 9 LEU H H 7.78 0.020 1 43 15 9 LEU CA C 57.77 0.3 1 44 15 9 LEU CB C 40.46 0.3 1 45 15 9 LEU CG C 27.42 0.3 1 46 15 9 LEU CD1 C 22.96 0.3 1 47 15 9 LEU N N 121.17 0.3 1 48 16 10 VAL H H 7.92 0.020 1 49 16 10 VAL CA C 67.72 0.3 1 50 16 10 VAL CB C 30.83 0.3 1 51 16 10 VAL CG1 C 22.44 0.3 1 52 16 10 VAL CG2 C 20.28 0.3 1 53 16 10 VAL N N 118.52 0.3 1 54 17 11 ALA H H 7.08 0.020 1 55 17 11 ALA CA C 54.82 0.3 1 56 17 11 ALA CB C 17.68 0.3 1 57 17 11 ALA N N 119.88 0.3 1 58 18 12 LEU H H 7.69 0.020 1 59 18 12 LEU CA C 57.64 0.3 1 60 18 12 LEU CB C 42.10 0.3 1 61 18 12 LEU CD1 C 25.26 0.3 1 62 18 12 LEU CD2 C 23.03 0.3 1 63 18 12 LEU N N 118.83 0.3 1 64 19 13 LEU H H 8.36 0.020 1 65 19 13 LEU CA C 57.41 0.3 1 66 19 13 LEU CB C 41.36 0.3 1 67 19 13 LEU CG C 26.44 0.3 1 68 19 13 LEU CD1 C 25.32 0.3 1 69 19 13 LEU CD2 C 21.59 0.3 1 70 19 13 LEU N N 120.31 0.3 1 71 20 14 GLU H H 8.30 0.020 1 72 20 14 GLU CA C 57.75 0.3 1 73 20 14 GLU CB C 29.86 0.3 1 74 20 14 GLU CG C 36.59 0.3 1 75 20 14 GLU N N 117.00 0.3 1 76 21 15 SER H H 7.56 0.020 1 77 21 15 SER CA C 59.70 0.3 1 78 21 15 SER CB C 63.40 0.3 1 79 21 15 SER N N 113.75 0.3 1 80 22 16 GLY H H 7.96 0.020 1 81 22 16 GLY CA C 46.02 0.3 1 82 22 16 GLY N N 110.37 0.3 1 83 23 17 THR H H 7.94 0.020 1 84 23 17 THR CA C 62.44 0.3 1 85 23 17 THR CB C 69.13 0.3 1 86 23 17 THR CG2 C 21.78 0.3 1 87 23 17 THR N N 111.10 0.3 1 88 24 18 GLU H H 7.92 0.020 1 89 24 18 GLU CA C 55.41 0.3 1 90 24 18 GLU CB C 31.05 0.3 1 91 24 18 GLU CG C 35.61 0.3 1 92 24 18 GLU N N 121.23 0.3 1 93 25 19 LYS H H 8.48 0.020 1 94 25 19 LYS CA C 55.57 0.3 1 95 25 19 LYS CB C 32.75 0.3 1 96 25 19 LYS CG C 24.54 0.3 1 97 25 19 LYS CD C 28.73 0.3 1 98 25 19 LYS CE C 41.90 0.3 1 99 25 19 LYS N N 123.48 0.3 1 100 26 20 VAL H H 8.23 0.020 1 101 26 20 VAL CA C 60.08 0.3 1 102 26 20 VAL CB C 34.39 0.3 1 103 26 20 VAL CG1 C 21.13 0.3 1 104 26 20 VAL CG2 C 21.46 0.3 1 105 26 20 VAL N N 122.69 0.3 1 106 27 21 LEU H H 8.69 0.020 1 107 27 21 LEU CA C 53.67 0.3 1 108 27 21 LEU CB C 43.01 0.3 1 109 27 21 LEU CG C 27.16 0.3 1 110 27 21 LEU CD1 C 25.58 0.3 1 111 27 21 LEU CD2 C 24.08 0.3 1 112 27 21 LEU N N 130.25 0.3 1 113 28 22 LEU H H 8.88 0.020 1 114 28 22 LEU CA C 53.26 0.3 1 115 28 22 LEU CB C 44.82 0.3 1 116 28 22 LEU CG C 26.11 0.3 1 117 28 22 LEU N N 129.11 0.3 1 118 29 23 ILE H H 9.19 0.020 1 119 29 23 ILE CA C 58.46 0.3 1 120 29 23 ILE CB C 39.83 0.3 1 121 29 23 ILE CG1 C 27.68 0.3 1 122 29 23 ILE CG2 C 16.93 0.3 1 123 29 23 ILE CD1 C 12.35 0.3 1 124 29 23 ILE N N 124.80 0.3 1 125 30 24 ASP H H 8.66 0.020 1 126 30 24 ASP CA C 51.49 0.3 1 127 30 24 ASP CB C 42.78 0.3 1 128 30 24 ASP N N 126.78 0.3 1 129 31 25 SER H H 8.37 0.020 1 130 31 25 SER CA C 58.36 0.3 1 131 31 25 SER CB C 65.22 0.3 1 132 31 25 SER N N 123.14 0.3 1 133 32 26 ARG H H 7.84 0.020 1 134 32 26 ARG CA C 55.26 0.3 1 135 32 26 ARG CB C 28.28 0.3 1 136 32 26 ARG N N 121.57 0.3 1 137 33 27 PRO CA C 63.21 0.3 1 138 33 27 PRO CB C 32.75 0.3 1 139 33 27 PRO CG C 28.34 0.3 1 140 33 27 PRO CD C 50.03 0.3 1 141 34 28 PHE H H 8.53 0.020 1 142 34 28 PHE CA C 61.21 0.3 1 143 34 28 PHE CB C 38.70 0.3 1 144 34 28 PHE N N 125.07 0.3 1 145 35 29 VAL H H 8.28 0.020 1 146 35 29 VAL CA C 65.36 0.3 1 147 35 29 VAL CB C 31.00 0.3 1 148 35 29 VAL CG1 C 21.26 0.3 1 149 35 29 VAL CG2 C 20.87 0.3 1 150 35 29 VAL N N 115.68 0.3 1 151 36 30 GLU H H 7.11 0.020 1 152 36 30 GLU CA C 58.75 0.3 1 153 36 30 GLU CB C 28.79 0.3 1 154 36 30 GLU CG C 36.72 0.3 1 155 36 30 GLU N N 120.93 0.3 1 156 37 31 TYR H H 7.50 0.020 1 157 37 31 TYR CA C 60.90 0.3 1 158 37 31 TYR CB C 37.62 0.3 1 159 37 31 TYR N N 121.50 0.3 1 160 38 32 ASN H H 9.02 0.020 1 161 38 32 ASN CA C 54.72 0.3 1 162 38 32 ASN CB C 38.19 0.3 1 163 38 32 ASN N N 118.30 0.3 1 164 39 33 THR H H 7.14 0.020 1 165 39 33 THR CA C 66.62 0.3 1 166 39 33 THR CB C 68.67 0.3 1 167 39 33 THR CG2 C 21.13 0.3 1 168 39 33 THR N N 115.40 0.3 1 169 40 34 SER H H 7.04 0.020 1 170 40 34 SER CA C 58.13 0.3 1 171 40 34 SER CB C 63.01 0.3 1 172 40 34 SER N N 111.36 0.3 1 173 41 35 HIS H H 8.21 0.020 1 174 41 35 HIS CA C 54.44 0.3 1 175 41 35 HIS CB C 31.05 0.3 1 176 41 35 HIS N N 116.34 0.3 1 177 42 36 ILE H H 7.99 0.020 1 178 42 36 ILE CA C 64.01 0.3 1 179 42 36 ILE CB C 37.40 0.3 1 180 42 36 ILE CD1 C 16.61 0.3 1 181 42 36 ILE N N 122.06 0.3 1 182 43 37 LEU H H 8.24 0.020 1 183 43 37 LEU CA C 57.64 0.3 1 184 43 37 LEU CB C 42.33 0.3 1 185 43 37 LEU CD1 C 24.99 0.3 1 186 43 37 LEU CD2 C 24.34 0.3 1 187 43 37 LEU N N 128.78 0.3 1 188 44 38 GLU H H 8.42 0.020 1 189 44 38 GLU CA C 57.87 0.3 1 190 44 38 GLU CB C 27.20 0.3 1 191 44 38 GLU CG C 36.66 0.3 1 192 44 38 GLU N N 111.26 0.3 1 193 45 39 ALA H H 8.55 0.020 1 194 45 39 ALA CA C 52.67 0.3 1 195 45 39 ALA CB C 21.48 0.3 1 196 45 39 ALA N N 122.48 0.3 1 197 46 40 ILE H H 9.04 0.020 1 198 46 40 ILE CA C 59.67 0.3 1 199 46 40 ILE CB C 40.06 0.3 1 200 46 40 ILE CG1 C 27.22 0.3 1 201 46 40 ILE CG2 C 17.26 0.3 1 202 46 40 ILE CD1 C 14.57 0.3 1 203 46 40 ILE N N 123.95 0.3 1 204 47 41 ASN H H 8.72 0.020 1 205 47 41 ASN CA C 51.69 0.3 1 206 47 41 ASN CB C 39.66 0.3 1 207 47 41 ASN N N 126.23 0.3 1 208 48 42 ILE H H 7.52 0.020 1 209 48 42 ILE CA C 59.82 0.3 1 210 48 42 ILE CB C 36.77 0.3 1 211 48 42 ILE CD1 C 16.80 0.3 1 212 48 42 ILE N N 126.82 0.3 1 213 49 43 ASN H H 7.74 0.020 1 214 49 43 ASN CA C 53.26 0.3 1 215 49 43 ASN CB C 39.61 0.3 1 216 49 43 ASN N N 119.91 0.3 1 217 55 49 LYS H H 8.44 0.020 1 218 55 49 LYS CA C 60.75 0.3 1 219 55 49 LYS CB C 32.35 0.3 1 220 55 49 LYS CG C 25.85 0.3 1 221 55 49 LYS CD C 29.39 0.3 1 222 55 49 LYS CE C 41.90 0.3 1 223 55 49 LYS N N 119.71 0.3 1 224 56 50 ARG H H 7.69 0.020 1 225 56 50 ARG CA C 58.82 0.3 1 226 56 50 ARG CB C 29.64 0.3 1 227 56 50 ARG CG C 27.16 0.3 1 228 56 50 ARG CD C 43.41 0.3 1 229 56 50 ARG N N 117.74 0.3 1 230 57 51 ARG H H 8.11 0.020 1 231 57 51 ARG CA C 59.75 0.3 1 232 57 51 ARG CB C 29.98 0.3 1 233 57 51 ARG CG C 27.48 0.3 1 234 57 51 ARG N N 119.05 0.3 1 235 58 52 LEU H H 8.20 0.020 1 236 58 52 LEU CA C 57.23 0.3 1 237 58 52 LEU CB C 42.10 0.3 1 238 58 52 LEU CG C 27.48 0.3 1 239 58 52 LEU CD1 C 26.17 0.3 1 240 58 52 LEU N N 118.41 0.3 1 241 59 53 GLN H H 8.22 0.020 1 242 59 53 GLN CA C 58.52 0.3 1 243 59 53 GLN CB C 29.24 0.3 1 244 59 53 GLN CG C 34.89 0.3 1 245 59 53 GLN N N 118.19 0.3 1 246 60 54 GLN H H 7.80 0.020 1 247 60 54 GLN CA C 55.44 0.3 1 248 60 54 GLN CB C 28.96 0.3 1 249 60 54 GLN CG C 33.91 0.3 1 250 60 54 GLN N N 116.20 0.3 1 251 61 55 ASP H H 8.16 0.020 1 252 61 55 ASP CA C 56.03 0.3 1 253 61 55 ASP CB C 39.10 0.3 1 254 61 55 ASP N N 118.71 0.3 1 255 62 56 LYS H H 8.41 0.020 1 256 62 56 LYS CA C 56.34 0.3 1 257 62 56 LYS CB C 32.35 0.3 1 258 62 56 LYS CG C 24.99 0.3 1 259 62 56 LYS CD C 28.53 0.3 1 260 62 56 LYS CE C 42.10 0.3 1 261 62 56 LYS N N 115.74 0.3 1 262 63 57 VAL H H 7.24 0.020 1 263 63 57 VAL CA C 60.26 0.3 1 264 63 57 VAL CB C 33.94 0.3 1 265 63 57 VAL CG1 C 21.13 0.3 1 266 63 57 VAL CG2 C 20.73 0.3 1 267 63 57 VAL N N 117.59 0.3 1 268 64 58 LEU H H 8.59 0.020 1 269 64 58 LEU CA C 53.46 0.3 1 270 64 58 LEU CB C 42.55 0.3 1 271 64 58 LEU N N 127.12 0.3 1 272 65 59 ILE H H 9.61 0.020 1 273 65 59 ILE CA C 60.77 0.3 1 274 65 59 ILE CB C 37.62 0.3 1 275 65 59 ILE CG1 C 29.84 0.3 1 276 65 59 ILE CG2 C 19.55 0.3 1 277 65 59 ILE CD1 C 14.44 0.3 1 278 65 59 ILE N N 125.21 0.3 1 279 66 60 THR H H 7.45 0.020 1 280 66 60 THR CA C 65.19 0.3 1 281 66 60 THR CB C 66.63 0.3 1 282 66 60 THR CG2 C 23.09 0.3 1 283 66 60 THR N N 111.13 0.3 1 284 67 61 GLU H H 6.69 0.020 1 285 67 61 GLU CA C 58.52 0.3 1 286 67 61 GLU CB C 29.13 0.3 1 287 67 61 GLU CG C 36.66 0.3 1 288 67 61 GLU N N 121.79 0.3 1 289 68 62 LEU H H 7.63 0.020 1 290 68 62 LEU CA C 57.62 0.3 1 291 68 62 LEU CB C 41.53 0.3 1 292 68 62 LEU CG C 26.76 0.3 1 293 68 62 LEU CD1 C 25.06 0.3 1 294 68 62 LEU CD2 C 24.54 0.3 1 295 68 62 LEU N N 119.84 0.3 1 296 69 63 ILE H H 8.06 0.020 1 297 69 63 ILE CA C 65.70 0.3 1 298 69 63 ILE CB C 38.02 0.3 1 299 69 63 ILE CG1 C 29.58 0.3 1 300 69 63 ILE CG2 C 17.72 0.3 1 301 69 63 ILE CD1 C 14.64 0.3 1 302 69 63 ILE N N 119.67 0.3 1 303 70 64 GLN H H 7.50 0.020 1 304 70 64 GLN CA C 58.75 0.3 1 305 70 64 GLN CB C 28.67 0.3 1 306 70 64 GLN CG C 34.30 0.3 1 307 70 64 GLN N N 117.08 0.3 1 308 71 65 HIS H H 8.18 0.020 1 309 71 65 HIS CA C 57.95 0.3 1 310 71 65 HIS CB C 30.15 0.3 1 311 71 65 HIS N N 116.45 0.3 1 312 72 66 SER H H 7.68 0.020 1 313 72 66 SER CA C 59.70 0.3 1 314 72 66 SER CB C 63.63 0.3 1 315 72 66 SER N N 114.02 0.3 1 316 73 67 ALA H H 7.60 0.020 1 317 73 67 ALA CA C 52.08 0.3 1 318 73 67 ALA CB C 19.83 0.3 1 319 73 67 ALA N N 123.95 0.3 1 320 74 68 LYS H H 8.38 0.020 1 321 74 68 LYS CA C 56.98 0.3 1 322 74 68 LYS CB C 31.45 0.3 1 323 74 68 LYS CG C 24.73 0.3 1 324 74 68 LYS CD C 28.73 0.3 1 325 74 68 LYS CE C 42.03 0.3 1 326 74 68 LYS N N 118.65 0.3 1 327 75 69 HIS H H 7.59 0.020 1 328 75 69 HIS CA C 54.15 0.3 1 329 75 69 HIS CB C 30.83 0.3 1 330 75 69 HIS N N 115.27 0.3 1 331 76 70 LYS H H 8.29 0.020 1 332 76 70 LYS CA C 56.90 0.3 1 333 76 70 LYS CB C 31.73 0.3 1 334 76 70 LYS CG C 24.47 0.3 1 335 76 70 LYS CD C 28.86 0.3 1 336 76 70 LYS CE C 41.97 0.3 1 337 76 70 LYS N N 121.10 0.3 1 338 77 71 VAL H H 8.24 0.020 1 339 77 71 VAL CA C 60.34 0.3 1 340 77 71 VAL CB C 34.17 0.3 1 341 77 71 VAL CG1 C 21.19 0.3 1 342 77 71 VAL CG2 C 20.54 0.3 1 343 77 71 VAL N N 123.70 0.3 1 344 78 72 ASP H H 8.47 0.020 1 345 78 72 ASP CA C 53.64 0.3 1 346 78 72 ASP CB C 41.02 0.3 1 347 78 72 ASP N N 125.99 0.3 1 348 79 73 ILE H H 8.21 0.020 1 349 79 73 ILE CA C 59.80 0.3 1 350 79 73 ILE CB C 37.68 0.3 1 351 79 73 ILE CG1 C 26.96 0.3 1 352 79 73 ILE CG2 C 18.18 0.3 1 353 79 73 ILE CD1 C 13.07 0.3 1 354 79 73 ILE N N 120.95 0.3 1 355 80 74 ASP H H 8.21 0.020 1 356 80 74 ASP CA C 53.82 0.3 1 357 80 74 ASP CB C 43.01 0.3 1 358 80 74 ASP N N 124.26 0.3 1 359 81 75 CYS H H 8.47 0.020 1 360 81 75 CYS CA C 60.03 0.3 1 361 81 75 CYS CB C 27.20 0.3 1 362 81 75 CYS N N 120.65 0.3 1 363 82 76 SER H H 8.74 0.020 1 364 82 76 SER CA C 59.03 0.3 1 365 82 76 SER CB C 63.63 0.3 1 366 82 76 SER N N 118.73 0.3 1 367 83 77 GLN H H 7.77 0.020 1 368 83 77 GLN CA C 56.00 0.3 1 369 83 77 GLN CB C 30.09 0.3 1 370 83 77 GLN CG C 34.30 0.3 1 371 83 77 GLN N N 123.28 0.3 1 372 84 78 LYS H H 8.41 0.020 1 373 84 78 LYS CA C 56.36 0.3 1 374 84 78 LYS CB C 33.09 0.3 1 375 84 78 LYS CG C 24.80 0.3 1 376 84 78 LYS CD C 28.99 0.3 1 377 84 78 LYS CE C 40.85 0.3 1 378 84 78 LYS N N 123.58 0.3 1 379 85 79 VAL H H 8.31 0.020 1 380 85 79 VAL CA C 60.67 0.3 1 381 85 79 VAL CB C 32.92 0.3 1 382 85 79 VAL CG1 C 21.78 0.3 1 383 85 79 VAL CG2 C 22.11 0.3 1 384 85 79 VAL N N 124.87 0.3 1 385 86 80 VAL H H 9.00 0.020 1 386 86 80 VAL CA C 60.47 0.3 1 387 86 80 VAL CB C 33.37 0.3 1 388 86 80 VAL CG1 C 21.46 0.3 1 389 86 80 VAL CG2 C 21.00 0.3 1 390 86 80 VAL N N 128.53 0.3 1 391 87 81 VAL H H 8.92 0.020 1 392 87 81 VAL CA C 58.80 0.3 1 393 87 81 VAL CB C 33.83 0.3 1 394 87 81 VAL CG1 C 22.83 0.3 1 395 87 81 VAL CG2 C 22.24 0.3 1 396 87 81 VAL N N 127.28 0.3 1 397 88 82 TYR H H 8.84 0.020 1 398 88 82 TYR CA C 54.82 0.3 1 399 88 82 TYR CB C 44.03 0.3 1 400 88 82 TYR N N 120.10 0.3 1 401 89 83 ASP H H 8.91 0.020 1 402 89 83 ASP CA C 51.31 0.3 1 403 89 83 ASP CB C 41.19 0.3 1 404 89 83 ASP N N 126.86 0.3 1 405 90 84 GLN H H 8.78 0.020 1 406 90 84 GLN CA C 60.67 0.3 1 407 90 84 GLN CB C 27.37 0.3 1 408 90 84 GLN CG C 32.14 0.3 1 409 90 84 GLN N N 119.26 0.3 1 410 91 85 SER H H 8.28 0.020 1 411 91 85 SER CA C 58.23 0.3 1 412 91 85 SER CB C 65.10 0.3 1 413 91 85 SER N N 108.42 0.3 1 414 92 86 SER H H 9.92 0.020 1 415 92 86 SER CA C 62.83 0.3 1 416 92 86 SER CB C 61.53 0.3 1 417 92 86 SER N N 123.22 0.3 1 418 93 87 GLN H H 8.76 0.020 1 419 93 87 GLN CA C 57.23 0.3 1 420 93 87 GLN CB C 30.26 0.3 1 421 93 87 GLN CG C 33.38 0.3 1 422 93 87 GLN N N 120.06 0.3 1 423 94 88 ASP H H 7.39 0.020 1 424 94 88 ASP CA C 52.56 0.3 1 425 94 88 ASP CB C 42.33 0.3 1 426 94 88 ASP N N 112.89 0.3 1 427 95 89 VAL H H 8.25 0.020 1 428 95 89 VAL CA C 64.16 0.3 1 429 95 89 VAL CB C 31.79 0.3 1 430 95 89 VAL CG1 C 22.44 0.3 1 431 95 89 VAL CG2 C 21.91 0.3 1 432 95 89 VAL N N 118.93 0.3 1 433 96 90 ALA H H 8.27 0.020 1 434 96 90 ALA CA C 54.13 0.3 1 435 96 90 ALA CB C 18.08 0.3 1 436 96 90 ALA N N 123.72 0.3 1 437 97 91 SER H H 7.69 0.020 1 438 97 91 SER CA C 58.72 0.3 1 439 97 91 SER CB C 63.46 0.3 1 440 97 91 SER N N 110.94 0.3 1 441 98 92 LEU H H 7.28 0.020 1 442 98 92 LEU CA C 54.26 0.3 1 443 98 92 LEU CB C 41.93 0.3 1 444 98 92 LEU CG C 26.24 0.3 1 445 98 92 LEU CD1 C 22.63 0.3 1 446 98 92 LEU N N 122.21 0.3 1 447 99 93 SER H H 8.65 0.020 1 448 99 93 SER CA C 57.85 0.3 1 449 99 93 SER CB C 63.86 0.3 1 450 99 93 SER N N 118.63 0.3 1 451 101 95 ASP H H 8.08 0.020 1 452 101 95 ASP CA C 52.87 0.3 1 453 101 95 ASP CB C 41.25 0.3 1 454 101 95 ASP N N 117.50 0.3 1 455 102 96 CYS H H 7.04 0.020 1 456 102 96 CYS CA C 56.80 0.3 1 457 102 96 CYS CB C 29.18 0.3 1 458 102 96 CYS N N 115.90 0.3 1 459 104 98 LEU H H 8.80 0.020 1 460 104 98 LEU CA C 58.23 0.3 1 461 104 98 LEU CB C 41.59 0.3 1 462 104 98 LEU CG C 26.04 0.3 1 463 104 98 LEU CD1 C 24.40 0.3 1 464 104 98 LEU CD2 C 23.81 0.3 1 465 104 98 LEU N N 118.39 0.3 1 466 105 99 THR H H 7.59 0.020 1 467 105 99 THR CA C 66.54 0.3 1 468 105 99 THR CB C 67.99 0.3 1 469 105 99 THR CG2 C 23.55 0.3 1 470 105 99 THR N N 116.79 0.3 1 471 106 100 VAL H H 7.51 0.020 1 472 106 100 VAL CA C 65.80 0.3 1 473 106 100 VAL CB C 31.22 0.3 1 474 106 100 VAL CG1 C 22.11 0.3 1 475 106 100 VAL CG2 C 21.65 0.3 1 476 106 100 VAL N N 123.48 0.3 1 477 107 101 LEU H H 8.42 0.020 1 478 107 101 LEU CA C 58.31 0.3 1 479 107 101 LEU CB C 41.14 0.3 1 480 107 101 LEU CG C 26.96 0.3 1 481 107 101 LEU CD1 C 23.75 0.3 1 482 107 101 LEU N N 121.23 0.3 1 483 108 102 LEU H H 8.78 0.020 1 484 108 102 LEU CA C 58.54 0.3 1 485 108 102 LEU CB C 41.25 0.3 1 486 108 102 LEU CG C 26.41 0.3 1 487 108 102 LEU CD1 C 22.86 0.3 1 488 108 102 LEU N N 118.78 0.3 1 489 109 103 GLY H H 7.80 0.020 1 490 109 103 GLY CA C 46.92 0.3 1 491 109 103 GLY N N 104.40 0.3 1 492 110 104 LYS H H 7.71 0.020 1 493 110 104 LYS CA C 56.77 0.3 1 494 110 104 LYS CB C 31.11 0.3 1 495 110 104 LYS CG C 24.40 0.3 1 496 110 104 LYS CD C 27.42 0.3 1 497 110 104 LYS N N 118.98 0.3 1 498 111 105 LEU H H 8.64 0.020 1 499 111 105 LEU CA C 58.34 0.3 1 500 111 105 LEU CB C 42.55 0.3 1 501 111 105 LEU CG C 27.55 0.3 1 502 111 105 LEU CD1 C 19.88 0.3 1 503 111 105 LEU N N 121.24 0.3 1 504 112 106 GLU H H 8.39 0.020 1 505 112 106 GLU CA C 58.54 0.3 1 506 112 106 GLU CB C 29.18 0.3 1 507 112 106 GLU CG C 36.20 0.3 1 508 112 106 GLU N N 117.96 0.3 1 509 113 107 LYS H H 6.92 0.020 1 510 113 107 LYS CA C 56.77 0.3 1 511 113 107 LYS CB C 32.58 0.3 1 512 113 107 LYS CG C 24.86 0.3 1 513 113 107 LYS CD C 28.60 0.3 1 514 113 107 LYS CE C 42.16 0.3 1 515 113 107 LYS N N 114.71 0.3 1 516 114 108 SER H H 7.32 0.020 1 517 114 108 SER CA C 60.08 0.3 1 518 114 108 SER CB C 66.07 0.3 1 519 114 108 SER N N 113.38 0.3 1 520 115 109 PHE H H 7.88 0.020 1 521 115 109 PHE CA C 56.98 0.3 1 522 115 109 PHE CB C 41.53 0.3 1 523 115 109 PHE N N 118.75 0.3 1 524 116 110 ASN H H 8.17 0.020 1 525 116 110 ASN CA C 55.41 0.3 1 526 116 110 ASN CB C 38.98 0.3 1 527 116 110 ASN N N 118.25 0.3 1 528 117 111 SER H H 8.50 0.020 1 529 117 111 SER CA C 57.54 0.3 1 530 117 111 SER CB C 63.91 0.3 1 531 117 111 SER N N 115.18 0.3 1 532 118 112 VAL H H 7.96 0.020 1 533 118 112 VAL CA C 60.68 0.3 1 534 118 112 VAL CB C 34.34 0.3 1 535 118 112 VAL CG1 C 22.31 0.3 1 536 118 112 VAL CG2 C 21.91 0.3 1 537 118 112 VAL N N 125.12 0.3 1 538 119 113 HIS H H 8.75 0.020 1 539 119 113 HIS CA C 54.05 0.3 1 540 119 113 HIS CB C 33.71 0.3 1 541 119 113 HIS N N 123.98 0.3 1 542 120 114 LEU H H 8.64 0.020 1 543 120 114 LEU CA C 53.26 0.3 1 544 120 114 LEU CB C 44.88 0.3 1 545 120 114 LEU CG C 26.83 0.3 1 546 120 114 LEU CD1 C 25.45 0.3 1 547 120 114 LEU N N 124.35 0.3 1 548 121 115 LEU H H 8.52 0.020 1 549 121 115 LEU CA C 54.03 0.3 1 550 121 115 LEU CB C 42.89 0.3 1 551 121 115 LEU CG C 26.57 0.3 1 552 121 115 LEU CD1 C 25.91 0.3 1 553 121 115 LEU CD2 C 23.68 0.3 1 554 121 115 LEU N N 127.92 0.3 1 555 122 116 ALA H H 9.03 0.020 1 556 122 116 ALA CA C 54.00 0.3 1 557 122 116 ALA CB C 18.13 0.3 1 558 122 116 ALA N N 137.05 0.3 1 559 123 117 GLY H H 8.92 0.020 1 560 123 117 GLY CA C 45.00 0.3 1 561 123 117 GLY N N 116.04 0.3 1 562 124 118 GLY H H 7.70 0.020 1 563 124 118 GLY CA C 46.05 0.3 1 564 124 118 GLY N N 105.21 0.3 1 565 125 119 PHE H H 9.42 0.020 1 566 125 119 PHE CA C 61.62 0.3 1 567 125 119 PHE CB C 39.44 0.3 1 568 125 119 PHE N N 120.70 0.3 1 569 126 120 ALA H H 9.82 0.020 1 570 126 120 ALA CA C 55.72 0.3 1 571 126 120 ALA CB C 18.19 0.3 1 572 126 120 ALA N N 122.62 0.3 1 573 127 121 GLU H H 6.87 0.020 1 574 127 121 GLU CA C 57.77 0.3 1 575 127 121 GLU CB C 29.47 0.3 1 576 127 121 GLU CG C 35.15 0.3 1 577 127 121 GLU N N 116.47 0.3 1 578 128 122 PHE H H 7.86 0.020 1 579 128 122 PHE CA C 62.93 0.3 1 580 128 122 PHE CB C 40.00 0.3 1 581 128 122 PHE N N 120.04 0.3 1 582 129 123 SER H H 8.49 0.020 1 583 129 123 SER CA C 60.29 0.3 1 584 129 123 SER CB C 62.67 0.3 1 585 129 123 SER N N 111.59 0.3 1 586 130 124 ARG H H 6.64 0.020 1 587 130 124 ARG CA C 58.28 0.3 1 588 130 124 ARG CB C 30.43 0.3 1 589 130 124 ARG CG C 27.09 0.3 1 590 130 124 ARG CD C 43.08 0.3 1 591 130 124 ARG N N 120.93 0.3 1 592 131 125 CYS H H 7.00 0.020 1 593 131 125 CYS CA C 61.49 0.3 1 594 131 125 CYS CB C 29.18 0.3 1 595 131 125 CYS N N 115.60 0.3 1 596 132 126 PHE H H 8.19 0.020 1 597 132 126 PHE CA C 55.98 0.3 1 598 132 126 PHE CB C 38.81 0.3 1 599 132 126 PHE N N 116.66 0.3 1 600 133 127 PRO CA C 65.13 0.3 1 601 133 127 PRO CB C 30.71 0.3 1 602 133 127 PRO CG C 26.89 0.3 1 603 133 127 PRO CD C 49.24 0.3 1 604 134 128 GLY H H 8.63 0.020 1 605 134 128 GLY CA C 45.61 0.3 1 606 134 128 GLY N N 105.85 0.3 1 607 135 129 LEU H H 7.58 0.020 1 608 135 129 LEU CA C 53.92 0.3 1 609 135 129 LEU CB C 41.53 0.3 1 610 135 129 LEU CG C 27.09 0.3 1 611 135 129 LEU CD1 C 23.55 0.3 1 612 135 129 LEU CD2 C 23.16 0.3 1 613 135 129 LEU N N 121.26 0.3 1 614 136 130 CYS H H 7.19 0.020 1 615 136 130 CYS CA C 57.54 0.3 1 616 136 130 CYS CB C 30.20 0.3 1 617 136 130 CYS N N 115.58 0.3 1 618 137 131 GLU H H 8.77 0.020 1 619 137 131 GLU CA C 54.62 0.3 1 620 137 131 GLU CB C 32.24 0.3 1 621 137 131 GLU CG C 35.22 0.3 1 622 137 131 GLU N N 121.63 0.3 1 623 138 132 GLY H H 8.30 0.020 1 624 138 132 GLY CA C 44.66 0.3 1 625 138 132 GLY N N 109.78 0.3 1 stop_ save_