data_18252 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Cdc42Hs-GMPPCP-PBD46 Complex ; _BMRB_accession_number 18252 _BMRB_flat_file_name bmr18252.str _Entry_type original _Submission_date 2012-02-09 _Accession_date 2012-02-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chemical shift values, backbone order parameters and carbon methyl order parameters for the Cdc42Hs-GMPPCP-PBD46 complex' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Moorman Veronica R. . 2 Dogan Jakob . . 3 Love Fiona M. . 4 Valentine Kathleen G. . 5 Wand Joshua . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 S2_parameters 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 230 "13C chemical shifts" 209 "15N chemical shifts" 138 "order parameters" 192 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-09-03 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 18251 Cdc42Hs stop_ _Original_release_date 2012-02-09 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Dynamic and thermodynamic response of the Ras protein Cdc42Hs upon association with the effector domain of PAK3 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25109462 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Moorman Veronica R. . 2 Valentine Kathleen G. . 3 Bedard Sabrina . . 4 Kasinath Vignesh . . 5 Dogan Jakob . . 6 Love Fiona M. . 7 Wand 'A Joshua' J. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 426 _Journal_issue 21 _Journal_ISSN 1089-8638 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3520 _Page_last 3538 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Cdc42Hs _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Cdc42Hs $Cdc42Hs PBD46 $PBD46 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_Cdc42Hs _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cdc42Hs _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 180 _Mol_residue_sequence ; GSMQTIKCVVVGDGAVGKTC LLISYTTNKFPSEYVPTVFD NYAVTVMIGGEPYTLGLFDT AGQEDYDRLRPLSYPQTDVF LVCFSVVSPSSFENVKEKWV PEITHHCPKTPFLLVGTQID LRDDPSTIEKLAKNKQKPIT PETAEKLARDLKAVKYVECS ALTQKGLKNVFDEAILAALE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 1 MET 4 2 GLN 5 3 THR 6 4 ILE 7 5 LYS 8 6 CYS 9 7 VAL 10 8 VAL 11 9 VAL 12 10 GLY 13 11 ASP 14 12 GLY 15 13 ALA 16 14 VAL 17 15 GLY 18 16 LYS 19 17 THR 20 18 CYS 21 19 LEU 22 20 LEU 23 21 ILE 24 22 SER 25 23 TYR 26 24 THR 27 25 THR 28 26 ASN 29 27 LYS 30 28 PHE 31 29 PRO 32 30 SER 33 31 GLU 34 32 TYR 35 33 VAL 36 34 PRO 37 35 THR 38 36 VAL 39 37 PHE 40 38 ASP 41 39 ASN 42 40 TYR 43 41 ALA 44 42 VAL 45 43 THR 46 44 VAL 47 45 MET 48 46 ILE 49 47 GLY 50 48 GLY 51 49 GLU 52 50 PRO 53 51 TYR 54 52 THR 55 53 LEU 56 54 GLY 57 55 LEU 58 56 PHE 59 57 ASP 60 58 THR 61 59 ALA 62 60 GLY 63 61 GLN 64 62 GLU 65 63 ASP 66 64 TYR 67 65 ASP 68 66 ARG 69 67 LEU 70 68 ARG 71 69 PRO 72 70 LEU 73 71 SER 74 72 TYR 75 73 PRO 76 74 GLN 77 75 THR 78 76 ASP 79 77 VAL 80 78 PHE 81 79 LEU 82 80 VAL 83 81 CYS 84 82 PHE 85 83 SER 86 84 VAL 87 85 VAL 88 86 SER 89 87 PRO 90 88 SER 91 89 SER 92 90 PHE 93 91 GLU 94 92 ASN 95 93 VAL 96 94 LYS 97 95 GLU 98 96 LYS 99 97 TRP 100 98 VAL 101 99 PRO 102 100 GLU 103 101 ILE 104 102 THR 105 103 HIS 106 104 HIS 107 105 CYS 108 106 PRO 109 107 LYS 110 108 THR 111 109 PRO 112 110 PHE 113 111 LEU 114 112 LEU 115 113 VAL 116 114 GLY 117 115 THR 118 116 GLN 119 117 ILE 120 118 ASP 121 119 LEU 122 120 ARG 123 121 ASP 124 122 ASP 125 123 PRO 126 124 SER 127 125 THR 128 126 ILE 129 127 GLU 130 128 LYS 131 129 LEU 132 130 ALA 133 131 LYS 134 132 ASN 135 133 LYS 136 134 GLN 137 135 LYS 138 136 PRO 139 137 ILE 140 138 THR 141 139 PRO 142 140 GLU 143 141 THR 144 142 ALA 145 143 GLU 146 144 LYS 147 145 LEU 148 146 ALA 149 147 ARG 150 148 ASP 151 149 LEU 152 150 LYS 153 151 ALA 154 152 VAL 155 153 LYS 156 154 TYR 157 155 VAL 158 156 GLU 159 157 CYS 160 158 SER 161 159 ALA 162 160 LEU 163 161 THR 164 162 GLN 165 163 LYS 166 164 GLY 167 165 LEU 168 166 LYS 169 167 ASN 170 168 VAL 171 169 PHE 172 170 ASP 173 171 GLU 174 172 ALA 175 173 ILE 176 174 LEU 177 175 ALA 178 176 ALA 179 177 LEU 180 178 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_PBD46 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PBD46 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 46 _Mol_residue_sequence ; GSKERPEISLPSDFEHTIHV GFDAVTGEFTGIPEQWARLL QTSNIT ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 LYS 4 GLU 5 ARG 6 PRO 7 GLU 8 ILE 9 SER 10 LEU 11 PRO 12 SER 13 ASP 14 PHE 15 GLU 16 HIS 17 THR 18 ILE 19 HIS 20 VAL 21 GLY 22 PHE 23 ASP 24 ALA 25 VAL 26 THR 27 GLY 28 GLU 29 PHE 30 THR 31 GLY 32 ILE 33 PRO 34 GLU 35 GLN 36 TRP 37 ALA 38 ARG 39 LEU 40 LEU 41 GLN 42 THR 43 SER 44 ASN 45 ILE 46 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Cdc42Hs Humans 9606 Eukaryota Metazoa Homo sapiens $PBD46 'House mouse' 10090 Eukaryota Metazoa Mus musculus 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 $Cdc42Hs 'recombinant technology' . Escherichia coli . pET-15b $PBD46 'recombinant technology' . Escherichia coli . 'modified pET-32b' 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 $Cdc42Hs 1.0 mM '[U-13C; U-15N]' $PBD46 1.1 mM [U-15N] GMPPCP 155 uM 'natural abundance' imidazole 20 mM 'natural abundance' 'magnesium chloride' 5 mM 'natural abundance' DSS 20 uM 'natural abundance' 'sodium azide' 0.04 %w/v 'natural abundance' H2O 92 % 'natural abundance' D2O 8 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Cdc42Hs 0.88 mM [U-15N] $PBD46 0.06 mM [U-15N] GMPPCP 155 uM 'natural abundance' imidazole 20 mM 'natural abundance' 'magnesium chloride' 5 mM 'natural abundance' DSS 20 uM 'natural abundance' 'sodium azide' 0.04 %w/v 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Cdc42Hs 0.88 mM 'U-[15N,2H]; IleD1,Leu,Val- [13CHD2]' $PBD46 1.06 mM [U-15N];[U-2H] GMPPCP 155 uM 'natural abundance' imidazole 20 mM 'natural abundance' 'magnesium chloride' 5 mM 'natural abundance' DSS 20 uM 'natural abundance' 'sodium azide' 0.04 %w/v 'natural abundance' H2O 98 % 'natural abundance' D2O 2 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Cdc42Hs 1.0 mM '[U-10% 13C; U-100% 15N]' $PBD46 1.1 mM [U-15N] GMPPCP 155 uM 'natural abundance' imidazole 20 mM 'natural abundance' 'magnesium chloride' 5 mM 'natural abundance' DSS 20 uM 'natural abundance' 'sodium azide' 0.04 %w/v 'natural abundance' H2O 92 % 'natural abundance' D2O 8 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Cdc42Hs 1.0 mM '[U-13C; U-15N]' $PBD46 1.1 mM [U-15N] GMPPCP 155 uM 'natural abundance' imidazole 20 mM 'natural abundance' 'magnesium chloride' 5 mM 'natural abundance' DSS 20 uM 'natural abundance' 'sodium azide' 0.04 %w/v 'natural abundance' H2O 98 % 'natural abundance' D2O 2 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_in_house_software _Saveframe_category software _Name in_house_software _Version . loop_ _Vendor _Address _Electronic_address wandlab.org . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(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_ save_3D_H(C)CH-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)CH-COSY' _Sample_label $sample_1 save_ save_3D_H(C)CH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)CH-TOCSY' _Sample_label $sample_1 save_ save_3D_methyl_(H)CCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D methyl (H)CCH-TOCSY' _Sample_label $sample_5 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_T1_N-H_relaxation_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1 N-H relaxation' _Sample_label $sample_2 save_ save_T1_N-H_relaxation_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1 N-H relaxation' _Sample_label $sample_2 save_ save_T2_N-H_relaxation_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2 N-H relaxation' _Sample_label $sample_2 save_ save_T2_N-H_relaxation_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2 N-H relaxation' _Sample_label $sample_2 save_ save_NOE_N-H_relaxation_14 _Saveframe_category NMR_applied_experiment _Experiment_name 'NOE N-H relaxation' _Sample_label $sample_2 save_ save_NOE_N-H_relaxation_15 _Saveframe_category NMR_applied_experiment _Experiment_name 'NOE N-H relaxation' _Sample_label $sample_2 save_ save_T1_CHD2_relaxation_16 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1 CHD2 relaxation' _Sample_label $sample_3 save_ save_T1_CHD2_relaxation_17 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1 CHD2 relaxation' _Sample_label $sample_3 save_ save_T1rho_CHD2_relaxation_18 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1rho CHD2 relaxation' _Sample_label $sample_3 save_ save_T1rho_CHD2_relaxation_19 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1rho CHD2 relaxation' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 298.15 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 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' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D H(C)CH-COSY' '3D H(C)CH-TOCSY' '3D methyl (H)CCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_5 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Cdc42Hs _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 3 MET HE H 2.06 0.001 1 2 1 3 MET CE C 16.87 0.001 1 3 3 5 THR H H 7.64 0.005 1 4 3 5 THR HG2 H 1.2 0.025 1 5 3 5 THR CA C 60.6 0.085 1 6 3 5 THR CB C 71.71 0.100 1 7 3 5 THR CG2 C 21.04 0.075 1 8 3 5 THR N N 120.8 0.103 1 9 4 6 ILE H H 8.92 0.016 1 10 4 6 ILE HG2 H 0.72 0.020 1 11 4 6 ILE HD1 H 0.69 0.028 1 12 4 6 ILE CA C 60.43 0.085 1 13 4 6 ILE CB C 42.33 0.059 1 14 4 6 ILE CG2 C 17.49 0.049 1 15 4 6 ILE CD1 C 14.96 0.044 1 16 4 6 ILE N N 125.2 0.053 1 17 5 7 LYS H H 10.63 0.019 1 18 5 7 LYS N N 131 0.065 1 19 6 8 CYS H H 9.51 0.016 1 20 6 8 CYS N N 131.2 0.065 1 21 7 9 VAL H H 7.9 0.012 1 22 7 9 VAL HG1 H 1.06 0.019 1 23 7 9 VAL HG2 H 1.16 0.027 1 24 7 9 VAL CA C 61.14 0.118 1 25 7 9 VAL CB C 33.34 0.096 1 26 7 9 VAL CG1 C 22.81 0.031 1 27 7 9 VAL CG2 C 22.6 0.054 1 28 7 9 VAL N N 129.8 0.051 1 29 8 10 VAL H H 8.61 0.011 1 30 8 10 VAL CA C 61.01 0.163 1 31 8 10 VAL CB C 33.05 0.122 1 32 8 10 VAL N N 127.3 0.024 1 33 9 11 VAL H H 8.93 0.006 1 34 9 11 VAL HG1 H 0.48 0.032 1 35 9 11 VAL HG2 H 0.67 0.029 1 36 9 11 VAL CA C 65.14 0.158 1 37 9 11 VAL CB C 30.92 0.143 1 38 9 11 VAL CG1 C 22.22 0.049 1 39 9 11 VAL CG2 C 20.51 0.046 1 40 9 11 VAL N N 118.1 0.071 1 41 10 12 GLY H H 6.91 0.015 1 42 10 12 GLY N N 107.5 0.057 1 43 12 14 GLY H H 8.59 0.001 1 44 12 14 GLY N N 103.7 0.001 1 45 13 15 ALA HB H 1.57 0.001 1 46 13 15 ALA CB C 17.89 0.001 1 47 17 19 THR H H 9.21 0.017 1 48 17 19 THR HG2 H 1.27 0.019 1 49 17 19 THR CA C 66.81 0.074 1 50 17 19 THR CB C 68.36 0.133 1 51 17 19 THR CG2 C 21.43 0.010 1 52 17 19 THR N N 119.5 0.012 1 53 18 20 CYS H H 9.77 0.013 1 54 18 20 CYS N N 120.6 0.022 1 55 19 21 LEU HD1 H 0.87 0.024 1 56 19 21 LEU HD2 H 0.8 0.028 1 57 19 21 LEU CA C 59.5 0.097 1 58 19 21 LEU CB C 41.85 0.049 1 59 19 21 LEU CD1 C 27.45 0.037 1 60 19 21 LEU CD2 C 27.12 0.035 1 61 20 22 LEU H H 7.63 0.013 1 62 20 22 LEU CA C 58.08 0.078 1 63 20 22 LEU CB C 43.32 0.075 1 64 20 22 LEU N N 117.4 0.037 1 65 21 23 ILE H H 9.19 0.018 1 66 21 23 ILE HG2 H 0.91 0.003 1 67 21 23 ILE HD1 H 0.87 0.003 1 68 21 23 ILE CA C 61.25 0.045 1 69 21 23 ILE CB C 38.64 0.043 1 70 21 23 ILE CG2 C 17.45 0.025 1 71 21 23 ILE CD1 C 12.8 0.039 1 72 21 23 ILE N N 121.6 0.046 1 73 22 24 SER H H 8.85 0.015 1 74 22 24 SER N N 119.5 0.055 1 75 23 25 TYR H H 7.57 0.012 1 76 23 25 TYR N N 118.1 0.029 1 77 24 26 THR H H 7.7 0.013 1 78 24 26 THR CA C 64.47 0.100 1 79 24 26 THR CB C 69.19 0.080 1 80 24 26 THR N N 104 0.053 1 81 25 27 THR H H 7.74 0.010 1 82 25 27 THR HG2 H 0.17 0.029 1 83 25 27 THR CA C 61.32 0.101 1 84 25 27 THR CB C 72.48 0.133 1 85 25 27 THR CG2 C 19.5 0.108 1 86 25 27 THR N N 107.8 0.096 1 87 27 29 LYS H H 7.25 0.005 1 88 27 29 LYS N N 118.4 0.042 1 89 28 30 PHE H H 8.35 0.004 1 90 28 30 PHE N N 124.3 0.037 1 91 30 32 SER H H 8.34 0.012 1 92 30 32 SER N N 117.4 0.035 1 93 31 33 GLU H H 7.51 0.010 1 94 31 33 GLU N N 119.6 0.024 1 95 32 34 TYR H H 8.65 0.004 1 96 32 34 TYR N N 124.5 0.021 1 97 33 35 VAL H H 8.39 0.010 1 98 33 35 VAL HG1 H 0.5 0.041 1 99 33 35 VAL HG2 H 0.57 0.028 1 100 33 35 VAL CA C 59.61 0.190 1 101 33 35 VAL CB C 34.09 0.096 1 102 33 35 VAL CG1 C 20.9 0.058 1 103 33 35 VAL CG2 C 21.85 0.027 1 104 33 35 VAL N N 130.2 0.117 1 105 35 37 THR CA C 57.78 0.048 1 106 36 38 VAL H H 8.37 0.009 1 107 36 38 VAL CA C 52.93 0.016 1 108 36 38 VAL N N 125.8 0.082 1 109 37 39 PHE H H 7.31 0.001 1 110 37 39 PHE N N 113.1 0.001 1 111 38 40 ASP H H 7.77 0.001 1 112 38 40 ASP N N 125.7 0.001 1 113 39 41 ASN H H 8.23 0.009 1 114 39 41 ASN N N 117 0.069 1 115 40 42 TYR H H 8.86 0.012 1 116 40 42 TYR N N 125.1 0.103 1 117 41 43 ALA H H 9.07 0.005 1 118 41 43 ALA HB H 1.33 0.030 1 119 41 43 ALA CA C 51.29 0.099 1 120 41 43 ALA CB C 22.25 0.056 1 121 41 43 ALA N N 124.7 0.058 1 122 42 44 VAL H H 8.24 0.013 1 123 42 44 VAL HG1 H 1.06 0.027 1 124 42 44 VAL HG2 H 0.95 0.030 1 125 42 44 VAL CA C 58.79 0.144 1 126 42 44 VAL CB C 36.86 0.156 1 127 42 44 VAL CG1 C 24.46 0.046 1 128 42 44 VAL CG2 C 18.98 0.039 1 129 42 44 VAL N N 109.9 0.084 1 130 43 45 THR H H 9.13 0.012 1 131 43 45 THR HG2 H 1.13 0.027 1 132 43 45 THR CA C 61.55 0.263 1 133 43 45 THR CB C 69.66 0.130 1 134 43 45 THR CG2 C 22.24 0.058 1 135 43 45 THR N N 118.3 0.069 1 136 44 46 VAL H H 9.1 0.018 1 137 44 46 VAL HG1 H 0.84 0.021 1 138 44 46 VAL HG2 H 0.86 0.025 1 139 44 46 VAL CA C 60.66 0.113 1 140 44 46 VAL CB C 35.79 0.061 1 141 44 46 VAL CG1 C 22.32 0.021 1 142 44 46 VAL CG2 C 20.18 0.023 1 143 44 46 VAL N N 122 0.079 1 144 45 47 MET H H 8.59 0.011 1 145 45 47 MET HE H 1.9 0.001 1 146 45 47 MET CA C 52.89 0.073 1 147 45 47 MET CE C 16.73 0.001 1 148 45 47 MET N N 122.2 0.096 1 149 46 48 ILE H H 9.23 0.016 1 150 46 48 ILE HG2 H 0.52 0.028 1 151 46 48 ILE HD1 H 0.04 0.026 1 152 46 48 ILE CA C 60.64 0.070 1 153 46 48 ILE CB C 38.11 0.121 1 154 46 48 ILE CG2 C 16.75 0.062 1 155 46 48 ILE CD1 C 13.74 0.048 1 156 46 48 ILE N N 124.8 0.041 1 157 47 49 GLY H H 9.66 0.017 1 158 47 49 GLY N N 119.2 0.070 1 159 48 50 GLY H H 8.76 0.014 1 160 48 50 GLY N N 104.8 0.021 1 161 49 51 GLU H H 7.7 0.010 1 162 49 51 GLU N N 121.2 0.019 1 163 51 53 TYR H H 9.41 0.019 1 164 51 53 TYR N N 124.2 0.073 1 165 52 54 THR H H 8.75 0.019 1 166 52 54 THR CA C 62.49 0.002 1 167 52 54 THR CB C 69.89 0.105 1 168 52 54 THR N N 116.6 0.098 1 169 53 55 LEU H H 9.64 0.015 1 170 53 55 LEU HD1 H 0.94 0.028 1 171 53 55 LEU HD2 H 1.03 0.028 1 172 53 55 LEU CA C 53.45 0.076 1 173 53 55 LEU CB C 43.53 0.050 1 174 53 55 LEU CD1 C 23.71 0.034 1 175 53 55 LEU CD2 C 26.61 0.065 1 176 53 55 LEU N N 131.8 0.066 1 177 54 56 GLY H H 9.68 0.007 1 178 54 56 GLY N N 115.5 0.050 1 179 55 57 LEU H H 9.29 0.017 1 180 55 57 LEU CA C 53.44 0.001 1 181 55 57 LEU N N 125.9 0.036 1 182 57 59 ASP H H 8.96 0.001 1 183 57 59 ASP N N 126.2 0.001 1 184 58 60 THR H H 6.96 0.001 1 185 58 60 THR CA C 59.94 0.001 1 186 58 60 THR N N 110.4 0.001 1 187 62 64 GLU H H 9.07 0.014 1 188 62 64 GLU N N 123.3 0.074 1 189 63 65 ASP H H 8.61 0.010 1 190 63 65 ASP N N 117.5 0.060 1 191 64 66 TYR H H 7.24 0.009 1 192 64 66 TYR N N 114.8 0.043 1 193 65 67 ASP H H 8.02 0.002 1 194 65 67 ASP N N 123.3 0.003 1 195 70 72 LEU H H 7.07 0.001 1 196 70 72 LEU HD1 H 0.49 0.022 1 197 70 72 LEU HD2 H 0.56 0.002 1 198 70 72 LEU CA C 56.48 0.058 1 199 70 72 LEU CB C 39.09 0.065 1 200 70 72 LEU CD1 C 25.09 0.022 1 201 70 72 LEU CD2 C 21.92 0.025 1 202 70 72 LEU N N 118.1 0.001 1 203 71 73 SER H H 7.41 0.011 1 204 71 73 SER N N 110.1 0.052 1 205 72 74 TYR H H 7.13 0.001 1 206 72 74 TYR N N 121.2 0.001 1 207 74 76 GLN H H 9.12 0.001 1 208 74 76 GLN N N 115.5 0.001 1 209 75 77 THR CA C 59.82 0.005 1 210 75 77 THR CB C 65.05 0.006 1 211 76 78 ASP H H 7.01 0.006 1 212 76 78 ASP N N 120.7 0.075 1 213 77 79 VAL H H 7.6 0.010 1 214 77 79 VAL HG1 H 0.78 0.027 1 215 77 79 VAL HG2 H 0.98 0.280 1 216 77 79 VAL CA C 60.48 0.131 1 217 77 79 VAL CB C 33.07 0.040 1 218 77 79 VAL CG1 C 17.42 0.025 1 219 77 79 VAL CG2 C 20.77 0.051 1 220 77 79 VAL N N 116.3 0.017 1 221 79 81 LEU H H 9.12 0.017 1 222 79 81 LEU HD1 H 0.32 0.028 1 223 79 81 LEU HD2 H 0.53 0.026 1 224 79 81 LEU CA C 53.86 0.070 1 225 79 81 LEU CD1 C 25.36 0.049 1 226 79 81 LEU CD2 C 23.48 0.053 1 227 79 81 LEU N N 119.6 0.078 1 228 80 82 VAL HG1 H 0.76 0.007 1 229 80 82 VAL HG2 H 0.93 0.027 1 230 80 82 VAL CA C 61.45 0.060 1 231 80 82 VAL CB C 31.05 0.058 1 232 80 82 VAL CG1 C 21.22 0.035 1 233 80 82 VAL CG2 C 23.01 0.080 1 234 81 83 CYS H H 8.98 0.015 1 235 81 83 CYS N N 124.1 0.061 1 236 82 84 PHE H H 9.06 0.019 1 237 82 84 PHE N N 118.4 0.076 1 238 84 86 VAL H H 8.72 0.017 1 239 84 86 VAL HG1 H 1.06 0.014 1 240 84 86 VAL HG2 H 0.93 0.027 1 241 84 86 VAL CA C 63.88 0.041 1 242 84 86 VAL CB C 30.53 0.060 1 243 84 86 VAL CG1 C 20.68 0.048 1 244 84 86 VAL CG2 C 20.36 0.050 1 245 84 86 VAL N N 121 0.018 1 246 85 87 VAL H H 7.65 0.008 1 247 85 87 VAL HG1 H 0.68 0.013 1 248 85 87 VAL HG2 H 0.75 0.025 1 249 85 87 VAL CA C 59.93 0.332 1 250 85 87 VAL CB C 30.19 0.075 1 251 85 87 VAL CG1 C 21.36 0.075 1 252 85 87 VAL CG2 C 18.56 0.041 1 253 85 87 VAL N N 108.3 0.103 1 254 86 88 SER H H 7.83 0.012 1 255 86 88 SER N N 113 0.032 1 256 88 90 SER H H 8.9 0.001 1 257 88 90 SER N N 114.5 0.001 1 258 89 91 SER H H 8.08 0.007 1 259 89 91 SER N N 121.4 0.061 1 260 90 92 PHE H H 7.51 0.012 1 261 90 92 PHE N N 125.7 0.050 1 262 92 94 ASN H H 8.17 0.002 1 263 92 94 ASN N N 115 0.075 1 264 93 95 VAL H H 7.89 0.011 1 265 93 95 VAL HG1 H 0.9 0.028 1 266 93 95 VAL HG2 H 1.31 0.029 1 267 93 95 VAL CA C 68.63 0.166 1 268 93 95 VAL CB C 31.07 0.082 1 269 93 95 VAL CG1 C 22.63 0.033 1 270 93 95 VAL CG2 C 22.82 0.039 1 271 93 95 VAL N N 124.4 0.040 1 272 94 96 LYS H H 6.66 0.010 1 273 94 96 LYS N N 115.5 0.071 1 274 95 97 GLU H H 7.69 0.014 1 275 95 97 GLU N N 113 0.091 1 276 98 100 VAL H H 8.65 0.014 1 277 98 100 VAL HG1 H 0.75 0.020 1 278 98 100 VAL HG2 H 0.67 0.024 1 279 98 100 VAL CA C 68.49 0.098 1 280 98 100 VAL CB C 28.77 0.027 1 281 98 100 VAL CG1 C 21.72 0.065 1 282 98 100 VAL CG2 C 25.5 0.051 1 283 98 100 VAL N N 117 0.043 1 284 100 102 GLU H H 7.54 0.011 1 285 100 102 GLU N N 117.2 0.042 1 286 101 103 ILE H H 8.23 0.001 1 287 101 103 ILE HG2 H 0.21 0.027 1 288 101 103 ILE HD1 H -0.11 0.030 1 289 101 103 ILE CA C 65.99 0.101 1 290 101 103 ILE CB C 36.29 0.047 1 291 101 103 ILE CG2 C 18.58 0.047 1 292 101 103 ILE CD1 C 14.4 0.052 1 293 101 103 ILE N N 113.6 0.015 1 294 102 104 THR H H 7.87 0.008 1 295 102 104 THR CA C 64.75 0.171 1 296 102 104 THR CB C 69.45 0.133 1 297 102 104 THR N N 113 0.009 1 298 103 105 HIS H H 7.61 0.010 1 299 103 105 HIS N N 119.6 0.055 1 300 104 106 HIS H H 7.22 0.011 1 301 104 106 HIS N N 114 0.057 1 302 105 107 CYS H H 8.51 0.005 1 303 105 107 CYS N N 117.6 0.057 1 304 107 109 LYS H H 8.83 0.021 1 305 107 109 LYS N N 116.5 0.048 1 306 108 110 THR H H 7.59 0.010 1 307 108 110 THR CA C 61.22 0.139 1 308 108 110 THR CB C 70.16 0.013 1 309 108 110 THR N N 120.6 0.027 1 310 110 112 PHE H H 8.25 0.013 1 311 110 112 PHE N N 113.2 0.086 1 312 111 113 LEU HD1 H 0.67 0.018 1 313 111 113 LEU HD2 H 0.62 0.025 1 314 111 113 LEU CA C 54.81 0.111 1 315 111 113 LEU CB C 43.91 0.049 1 316 111 113 LEU CD1 C 25.04 0.036 1 317 111 113 LEU CD2 C 26.56 0.048 1 318 112 114 LEU H H 8.1 0.007 1 319 112 114 LEU HD1 H 1.24 0.021 1 320 112 114 LEU HD2 H 1.11 0.026 1 321 112 114 LEU CA C 53.77 0.077 1 322 112 114 LEU CB C 44.37 0.197 1 323 112 114 LEU CD1 C 25.77 0.026 1 324 112 114 LEU CD2 C 25.95 0.060 1 325 112 114 LEU N N 122.3 0.036 1 326 113 115 VAL H H 9.25 0.025 1 327 113 115 VAL HG1 H 1.01 0.022 1 328 113 115 VAL HG2 H 0.87 0.027 1 329 113 115 VAL CA C 59.52 0.137 1 330 113 115 VAL CB C 34.19 0.044 1 331 113 115 VAL CG1 C 20.63 0.025 1 332 113 115 VAL CG2 C 20.62 0.026 1 333 113 115 VAL N N 126.2 0.082 1 334 114 116 GLY H H 8.83 0.001 1 335 114 116 GLY N N 115.5 0.001 1 336 115 117 THR H H 9.27 0.013 1 337 115 117 THR CA C 59.32 0.001 1 338 115 117 THR CB C 70.17 0.028 1 339 115 117 THR N N 116 0.024 1 340 116 118 GLN H H 9.47 0.001 1 341 116 118 GLN N N 108.8 0.001 1 342 117 119 ILE H H 7.73 0.013 1 343 117 119 ILE HG2 H 0.85 0.027 1 344 117 119 ILE HD1 H 0.6 0.026 1 345 117 119 ILE CA C 64.85 0.147 1 346 117 119 ILE CB C 36.54 0.123 1 347 117 119 ILE CG2 C 16.6 0.053 1 348 117 119 ILE CD1 C 13.38 0.032 1 349 117 119 ILE N N 106.7 0.062 1 350 118 120 ASP H H 8.82 0.011 1 351 118 120 ASP N N 119.4 0.028 1 352 119 121 LEU H H 7.95 0.009 1 353 119 121 LEU HD1 H 0.93 0.001 1 354 119 121 LEU HD2 H 0.78 0.001 1 355 119 121 LEU CA C 55.45 0.175 1 356 119 121 LEU CB C 41.77 0.036 1 357 119 121 LEU CD1 C 25.61 0.032 1 358 119 121 LEU CD2 C 21.39 0.050 1 359 119 121 LEU N N 118.2 0.042 1 360 120 122 ARG H H 7.31 0.013 1 361 120 122 ARG N N 117.3 0.076 1 362 121 123 ASP H H 7.15 0.008 1 363 121 123 ASP N N 112 0.028 1 364 122 124 ASP H H 7.28 0.008 1 365 122 124 ASP N N 122.6 0.049 1 366 124 126 SER H H 8.37 0.010 1 367 124 126 SER N N 113 0.060 1 368 125 127 THR H H 7.94 0.015 1 369 125 127 THR CA C 56.16 0.104 1 370 125 127 THR CB C 67.79 0.026 1 371 125 127 THR N N 122.3 0.028 1 372 126 128 ILE H H 8.26 0.009 1 373 126 128 ILE HG2 H 1 0.025 1 374 126 128 ILE HD1 H 0.85 0.026 1 375 126 128 ILE CA C 65.01 0.085 1 376 126 128 ILE CB C 37.27 0.077 1 377 126 128 ILE CG2 C 17.23 0.043 1 378 126 128 ILE CD1 C 12.12 0.029 1 379 126 128 ILE N N 121.9 0.052 1 380 127 129 GLU H H 8.29 0.006 1 381 127 129 GLU N N 120.7 0.056 1 382 128 130 LYS H H 7.95 0.008 1 383 128 130 LYS N N 121.1 0.021 1 384 129 131 LEU H H 8.17 0.005 1 385 129 131 LEU HD1 H 0.7 0.001 1 386 129 131 LEU HD2 H 0.83 0.012 1 387 129 131 LEU CA C 58.02 0.082 1 388 129 131 LEU CB C 41.92 0.148 1 389 129 131 LEU CD1 C 25.41 0.556 1 390 129 131 LEU CD2 C 22.53 0.036 1 391 129 131 LEU N N 119 0.075 1 392 130 132 ALA H H 8.54 0.004 1 393 130 132 ALA HB H 1.65 0.026 1 394 130 132 ALA CA C 55.51 0.149 1 395 130 132 ALA CB C 17.81 0.130 1 396 130 132 ALA N N 123 0.025 1 397 131 133 LYS H H 8.11 0.007 1 398 131 133 LYS N N 120.8 0.058 1 399 132 134 ASN H H 7.45 0.010 1 400 132 134 ASN N N 116.1 0.046 1 401 133 135 LYS H H 7.49 0.595 1 402 133 135 LYS N N 113.1 1.154 1 403 134 136 GLN H H 8.15 0.004 1 404 134 136 GLN N N 116.4 0.019 1 405 135 137 LYS H H 8.01 0.012 1 406 135 137 LYS N N 119.1 0.056 1 407 137 139 ILE H H 9.17 0.013 1 408 137 139 ILE HG2 H 0.31 0.028 1 409 137 139 ILE HD1 H 0.54 0.025 1 410 137 139 ILE CA C 59.96 0.121 1 411 137 139 ILE CB C 37.1 0.046 1 412 137 139 ILE CG2 C 17.31 0.039 1 413 137 139 ILE CD1 C 10.62 0.042 1 414 137 139 ILE N N 122.7 0.045 1 415 140 142 GLU H H 8.6 0.013 1 416 140 142 GLU N N 115.2 0.043 1 417 141 143 THR H H 7.62 0.012 1 418 141 143 THR HG2 H 1.2 0.026 1 419 141 143 THR CA C 66.1 0.087 1 420 141 143 THR CB C 68.48 0.166 1 421 141 143 THR CG2 C 22.28 0.059 1 422 141 143 THR N N 118.7 0.040 1 423 142 144 ALA H H 7.58 0.009 1 424 142 144 ALA HB H 0.67 0.029 1 425 142 144 ALA CA C 55.28 0.079 1 426 142 144 ALA CB C 17.23 0.142 1 427 142 144 ALA N N 126 0.039 1 428 143 145 GLU H H 8.82 0.014 1 429 143 145 GLU N N 118.5 0.051 1 430 144 146 LYS H H 7.35 0.007 1 431 144 146 LYS N N 119.4 0.151 1 432 145 147 LEU H H 7.35 0.007 1 433 145 147 LEU HD1 H 0.81 0.022 1 434 145 147 LEU HD2 H 0.17 0.026 1 435 145 147 LEU CA C 57.92 0.062 1 436 145 147 LEU CB C 40.65 0.048 1 437 145 147 LEU CD1 C 23.44 0.031 1 438 145 147 LEU CD2 C 26.04 0.037 1 439 145 147 LEU N N 120.1 0.067 1 440 146 148 ALA H H 8.51 0.013 1 441 146 148 ALA HB H 1.51 0.030 1 442 146 148 ALA CA C 55.51 0.139 1 443 146 148 ALA CB C 18.41 0.154 1 444 146 148 ALA N N 119.3 0.037 1 445 147 149 ARG H H 7.77 0.011 1 446 147 149 ARG N N 116.6 0.031 1 447 149 151 LEU H H 8.4 0.011 1 448 149 151 LEU HD1 H 0.76 0.003 1 449 149 151 LEU HD2 H 0.84 0.011 1 450 149 151 LEU CA C 54.38 0.141 1 451 149 151 LEU CB C 41.79 0.142 1 452 149 151 LEU CD1 C 27.14 0.050 1 453 149 151 LEU CD2 C 21.8 0.026 1 454 149 151 LEU N N 115.7 0.050 1 455 150 152 LYS H H 7.66 0.015 1 456 150 152 LYS N N 112.2 0.062 1 457 151 153 ALA H H 8.27 0.012 1 458 151 153 ALA HB H 1.13 0.028 1 459 151 153 ALA CA C 51.2 0.133 1 460 151 153 ALA CB C 20.24 0.073 1 461 151 153 ALA N N 120.1 0.046 1 462 152 154 VAL H H 8.8 0.015 1 463 152 154 VAL HG1 H 0.95 0.023 1 464 152 154 VAL HG2 H 1.05 0.025 1 465 152 154 VAL CA C 65.94 0.151 1 466 152 154 VAL CB C 32.87 0.068 1 467 152 154 VAL CG1 C 21.31 0.018 1 468 152 154 VAL CG2 C 22.7 0.032 1 469 152 154 VAL N N 120.9 0.069 1 470 153 155 LYS H H 6.92 0.008 1 471 153 155 LYS N N 108.9 0.034 1 472 154 156 TYR H H 8.67 0.009 1 473 154 156 TYR N N 120.7 0.060 1 474 155 157 VAL H H 8.29 0.006 1 475 155 157 VAL HG1 H 0.68 0.001 1 476 155 157 VAL HG2 H 0.67 0.003 1 477 155 157 VAL CA C 58.44 0.130 1 478 155 157 VAL CB C 35.2 0.059 1 479 155 157 VAL CG1 C 22.98 0.026 1 480 155 157 VAL CG2 C 21.35 0.021 1 481 155 157 VAL N N 122 0.007 1 482 156 158 GLU H H 8.1 0.017 1 483 156 158 GLU N N 113.6 0.066 1 484 157 159 CYS H H 8.82 0.016 1 485 157 159 CYS N N 112.1 0.081 1 486 158 160 SER H H 8.33 0.011 1 487 158 160 SER N N 110.6 0.082 1 488 159 161 ALA H H 9.42 0.016 1 489 159 161 ALA HB H 1.81 0.030 1 490 159 161 ALA CA C 54.72 0.068 1 491 159 161 ALA CB C 19.81 0.081 1 492 159 161 ALA N N 133 0.014 1 493 160 162 LEU H H 7.49 0.012 1 494 160 162 LEU HD1 H -0.08 0.028 1 495 160 162 LEU HD2 H 0.58 0.024 1 496 160 162 LEU CA C 57.23 0.085 1 497 160 162 LEU CB C 43.3 0.091 1 498 160 162 LEU CD1 C 22.06 0.036 1 499 160 162 LEU CD2 C 25.69 0.039 1 500 160 162 LEU N N 118.6 0.036 1 501 161 163 THR H H 8.12 0.012 1 502 161 163 THR HG2 H 1.17 0.026 1 503 161 163 THR CA C 61.5 0.064 1 504 161 163 THR CB C 69.69 0.197 1 505 161 163 THR CG2 C 21.4 0.074 1 506 161 163 THR N N 106.6 0.036 1 507 162 164 GLN H H 7.51 0.013 1 508 162 164 GLN N N 113.1 0.031 1 509 163 165 LYS H H 7.88 0.011 1 510 163 165 LYS N N 124.5 0.033 1 511 164 166 GLY H H 9.2 0.013 1 512 164 166 GLY N N 115 0.065 1 513 165 167 LEU H H 7.43 0.012 1 514 165 167 LEU HD1 H 1.16 0.001 1 515 165 167 LEU HD2 H 1.09 0.003 1 516 165 167 LEU CA C 58.76 0.094 1 517 165 167 LEU CB C 43.8 0.088 1 518 165 167 LEU CD1 C 25.51 0.051 1 519 165 167 LEU CD2 C 26.53 0.044 1 520 165 167 LEU N N 121.5 0.046 1 521 166 168 LYS H H 8.67 0.006 1 522 166 168 LYS N N 118.4 0.026 1 523 167 169 ASN H H 7.97 0.001 1 524 167 169 ASN N N 114.3 0.001 1 525 168 170 VAL H H 7.34 0.010 1 526 168 170 VAL HG1 H 0.05 0.026 1 527 168 170 VAL HG2 H 0.89 0.027 1 528 168 170 VAL CA C 67.01 0.089 1 529 168 170 VAL CB C 31.2 0.106 1 530 168 170 VAL CG1 C 20.94 0.043 1 531 168 170 VAL CG2 C 21.44 0.027 1 532 168 170 VAL N N 116.8 0.063 1 533 169 171 PHE H H 6.59 0.007 1 534 169 171 PHE N N 115.5 0.011 1 535 170 172 ASP H H 9.04 0.013 1 536 170 172 ASP N N 122 0.035 1 537 171 173 GLU H H 8.02 0.008 1 538 171 173 GLU N N 115.1 0.057 1 539 172 174 ALA H H 8.02 0.006 1 540 172 174 ALA HB H 1.37 0.028 1 541 172 174 ALA CA C 55.37 0.124 1 542 172 174 ALA CB C 18.02 0.089 1 543 172 174 ALA N N 124.8 0.058 1 544 173 175 ILE H H 8.54 0.010 1 545 173 175 ILE HG2 H 0.63 0.003 1 546 173 175 ILE HD1 H 0.98 0.027 1 547 173 175 ILE CA C 66 0.269 1 548 173 175 ILE CB C 37.91 0.151 1 549 173 175 ILE CG2 C 17.9 0.091 1 550 173 175 ILE CD1 C 14.68 0.020 1 551 173 175 ILE N N 118.4 0.035 1 552 174 176 LEU HD1 H 0.8 0.002 1 553 174 176 LEU HD2 H 0.73 0.005 1 554 174 176 LEU CA C 58.02 0.080 1 555 174 176 LEU CB C 40.82 0.072 1 556 174 176 LEU CD1 C 22.55 0.021 1 557 174 176 LEU CD2 C 25.23 0.020 1 558 175 177 ALA H H 7.93 0.010 1 559 175 177 ALA HB H 1.47 0.028 1 560 175 177 ALA CA C 54.2 0.083 1 561 175 177 ALA CB C 18.44 0.083 1 562 175 177 ALA N N 120 0.090 1 563 176 178 ALA H H 7.89 0.010 1 564 176 178 ALA HB H 1.4 0.019 1 565 176 178 ALA CA C 53.58 0.068 1 566 176 178 ALA CB C 19.78 0.064 1 567 176 178 ALA N N 119.1 0.029 1 568 177 179 LEU H H 7.49 0.005 1 569 177 179 LEU HD1 H 0.6 0.004 1 570 177 179 LEU HD2 H 0.72 0.001 1 571 177 179 LEU CA C 55.14 0.147 1 572 177 179 LEU CB C 42.99 0.097 1 573 177 179 LEU CD1 C 25.43 0.028 1 574 177 179 LEU CD2 C 22.11 0.027 1 575 177 179 LEU N N 116.8 0.021 1 576 178 180 GLU H H 7.34 0.009 1 577 178 180 GLU N N 125.1 0.028 1 stop_ save_ save_backbone_parameters _Saveframe_category S2_parameters _Details 'Cdc42Hs-GMPPCP-PBD46 backbone order parameters from T1, T2 and NOE experiments at 14.1 and 17.6 T.' loop_ _Sample_label $sample_2 $sample_2 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name Cdc42Hs _Tau_e_value_units s _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 5 THR N 3 0.804 0.008 2.3E-11 1.47E-11 . . . . . . . . . . 6 ILE N . 0.920 0.008 5.0E-10 0.28E-10 . . . . . . . . . . 7 LYS N . 0.962 0.011 5.0E-10 0.37E-10 . . . . . . . . . . 8 CYS N . 0.900 0.010 2.3E-11 1.94E-11 . . . . . . . . . . 14 GLY N 26 0.920 0.011 1.0E-15 2.23E-11 . . . . . . . . . . 19 THR N 13 0.820 0.011 1.0E-11 1.48E-11 . . . . . . . . . . 20 CYS N . 0.653 0.025 5.0E-10 0.36E-10 . . . . . . . . . . 22 LEU N . 0.940 0.010 5.0E-10 0.33E-10 . . . . . . . . . . 23 ILE N 23 0.856 0.010 7.5E-12 10.60E-12 . . . . . . . . . . 24 SER N 12 0.811 0.012 7.5E-12 19.80E-12 . . . . . . . . . . 25 TYR N 4 1.000 0.014 1.0E-15 2.58E-11 . . . . . . . . . . 26 THR N . 0.952 0.010 5.0E-10 0.33E-10 . . . . . . . . . . 27 THR N 18 0.772 0.011 1.0E-15 1.90E-11 . . . . . . . . . . 29 LYS N 10 0.690 0.011 2.0E-11 2.20E-11 . . . . . . . . . . 30 PHE N . 0.823 0.005 5.0E-10 0.26E-10 . . . . . . . . . . 32 SER N . 0.841 0.006 4.9E-10 0.25E-10 . . . . . . . . . . 33 GLU N . 0.850 0.007 4.8E-10 0.25E-10 . . . . . . . . . . 34 TYR N 5 0.832 0.007 4.7E-10 0.28E-10 . . . . . . . . . . 42 TYR N . 0.903 0.010 3.8E-11 2.44E-11 . . . . . . . . . . 44 VAL N . 1.000 0.013 1.0E-15 3.07E-11 . . . . . . . . . . 45 THR N . 1.000 0.014 1.0E-15 2.77E-11 . . . . . . . . . . 46 VAL N . 0.923 0.009 5.0E-10 0.33E-10 . . . . . . . . . . 48 ILE N . 0.931 0.009 5.0E-10 0.32E-10 . . . . . . . . . . 49 GLY N 12 0.847 0.010 1.5E-11 1.66E-11 . . . . . . . . . . 50 GLY N 5 0.930 0.010 4.8E-11 2.47E-11 . . . . . . . . . . 51 GLU N . 0.941 0.011 5.0E-10 0.35E-10 . . . . . . . . . . 53 TYR N 27 0.959 0.015 5.0E-10 0.39E-10 . . . . . . . . . . 54 THR N . 0.932 0.009 5.0E-10 0.35E-10 . . . . . . . . . . 55 LEU N 8 0.901 0.009 3.0E-11 2.40E-11 . . . . . . . . . . 56 GLY N . 0.982 0.011 5.0E-10 0.35E-10 . . . . . . . . . . 57 LEU N . 0.976 0.011 5.0E-10 0.33E-10 . . . . . . . . . . 64 GLU N 12 0.818 0.010 3.8E-11 1.14E-11 . . . . . . . . . . 65 ASP N 7 0.783 0.009 1.0E-15 1.03E-11 . . . . . . . . . . 76 GLN N 15 0.776 0.009 2.8E-11 0.97E-11 . . . . . . . . . . 79 VAL N 5 0.861 0.007 5.0E-12 13.40E-12 . . . . . . . . . . 81 LEU N . 0.875 0.008 1.5E-11 1.51E-11 . . . . . . . . . . 82 VAL N . 0.914 0.007 5.0E-10 0.37E-10 . . . . . . . . . . 83 CYS N . 0.986 0.010 5.0E-10 0.38E-10 . . . . . . . . . . 84 PHE N 9 0.746 0.012 1.0E-11 1.82E-11 . . . . . . . . . . 86 VAL N . 0.969 0.009 5.0E-10 0.34E-10 . . . . . . . . . . 87 VAL N 6 0.971 0.008 5.0E-10 0.44E-10 . . . . . . . . . . 88 SER N . 0.937 0.006 1.3E-11 2.01E-11 . . . . . . . . . . 91 SER N . 0.857 0.010 5.0E-10 0.33E-10 . . . . . . . . . . 92 PHE N . 0.959 0.008 3.4E-10 0.24E-10 . . . . . . . . . . 94 ASN N 5 0.974 0.007 5.0E-10 0.38E-10 . . . . . . . . . . 95 VAL N . 0.971 0.008 3.6E-10 0.25E-10 . . . . . . . . . . 96 LYS N 8 0.846 0.007 . . . . . . . . . . . . 97 GLU N 14 0.878 0.007 2.5E-12 2.61E-12 . . . . . . . . . . 100 VAL N 4 0.993 0.010 1.0E-15 1.43E-11 . . . . . . . . . . 102 GLU N 10 0.824 0.007 2.5E-12 6.68E-12 . . . . . . . . . . 105 HIS N 7 0.866 0.006 1.5E-11 1.03E-11 . . . . . . . . . . 106 HIS N . 0.986 0.007 5.0E-10 0.39E-10 . . . . . . . . . . 107 CYS N 5 0.832 0.007 2.5E-12 11.90E-12 . . . . . . . . . . 109 LYS N . 0.935 0.007 5.0E-10 0.39E-10 . . . . . . . . . . 110 THR N 9 0.704 0.016 1.8E-11 0.80E-11 . . . . . . . . . . 112 PHE N 5 0.901 0.005 1.0E-15 2.45E-11 . . . . . . . . . . 114 LEU N . 0.949 0.008 5.0E-10 0.36E-10 . . . . . . . . . . 115 VAL N 8 0.715 0.015 7.5E-12 11.60E-12 . . . . . . . . . . 116 GLY N 4 0.865 0.008 7.5E-12 18.60E-12 . . . . . . . . . . 117 THR N . 0.967 0.009 5.0E-10 0.37E-10 . . . . . . . . . . 118 GLN N . 0.850 0.010 5.0E-10 0.38E-10 . . . . . . . . . . 119 ILE N . 0.929 0.006 5.0E-12 26.70E-12 . . . . . . . . . . 121 LEU N 8 0.903 0.006 7.5E-12 15.70E-12 . . . . . . . . . . 122 ARG N 3 1.000 0.007 1.0E-15 2.83E-11 . . . . . . . . . . 123 ASP N . 0.898 0.005 5.0E-10 0.30E-10 . . . . . . . . . . 124 ASP N . 0.949 0.005 5.0E-10 0.31E-10 . . . . . . . . . . 126 SER N . 0.942 0.007 5.0E-10 0.36E-10 . . . . . . . . . . 127 THR N . 0.949 0.006 3.2E-10 0.20E-10 . . . . . . . . . . 129 GLU N . 0.910 0.005 5.0E-10 0.21E-10 . . . . . . . . . . 130 LYS N . 0.960 0.006 5.0E-10 0.32E-10 . . . . . . . . . . 133 LYS N . 0.866 0.008 5.0E-10 0.24E-10 . . . . . . . . . . 134 ASN N . 0.950 0.005 5.0E-10 0.26E-10 . . . . . . . . . . 135 LYS N . 0.967 0.006 5.0E-10 0.27E-10 . . . . . . . . . . 136 GLN N . 0.893 0.004 4.1E-10 0.18E-10 . . . . . . . . . . 137 LYS N . 0.926 0.004 5.0E-10 0.30E-10 . . . . . . . . . . 139 ILE N . 0.971 0.006 4.4E-10 0.28E-10 . . . . . . . . . . 142 GLU N . 0.962 0.009 5.0E-10 0.29E-10 . . . . . . . . . . 143 THR N . 0.896 0.007 5.0E-10 0.32E-10 . . . . . . . . . . 144 ALA N . 0.966 0.005 3.4E-10 0.24E-10 . . . . . . . . . . 145 GLU N . 0.961 0.006 5.0E-10 0.33E-10 . . . . . . . . . . 146 LYS N . 0.978 0.007 5.0E-10 0.28E-10 . . . . . . . . . . 147 LEU N . 0.935 0.006 5.0E-10 0.34E-10 . . . . . . . . . . 148 ALA N . 1.000 0.006 1.0E-15 3.83E-11 . . . . . . . . . . 149 ARG N . 0.977 0.007 5.0E-10 0.30E-10 . . . . . . . . . . 151 LEU N . 0.887 0.008 5.0E-10 0.28E-10 . . . . . . . . . . 152 LYS N . 0.972 0.007 5.0E-10 0.34E-10 . . . . . . . . . . 153 ALA N 7 0.844 0.007 4.4E-10 0.25E-10 . . . . . . . . . . 154 VAL N . 0.937 0.005 5.0E-10 0.40E-10 . . . . . . . . . . 155 LYS N . 0.921 0.008 1.5E-11 2.11E-11 . . . . . . . . . . 156 TYR N . 0.838 0.011 5.0E-10 0.38E-10 . . . . . . . . . . 158 GLU N . 0.939 0.007 3.8E-11 1.56E-11 . . . . . . . . . . 159 CYS N . 1.000 0.009 1.0E-15 2.05E-11 . . . . . . . . . . 160 SER N . 0.976 0.011 5.0E-10 0.39E-10 . . . . . . . . . . 161 ALA N 16 0.701 0.016 5.0E-12 8.58E-12 . . . . . . . . . . 162 LEU N 7 0.893 0.006 1.0E-11 1.15E-11 . . . . . . . . . . 163 THR N . 0.998 0.008 5.0E-10 0.33E-10 . . . . . . . . . . 164 GLN N . 0.970 0.008 5.0E-10 0.35E-10 . . . . . . . . . . 166 GLY N . 0.999 0.008 5.0E-10 0.36E-10 . . . . . . . . . . 167 LEU N 4 0.990 0.009 5.0E-10 0.42E-10 . . . . . . . . . . 168 LYS N . 0.977 0.007 5.0E-10 0.28E-10 . . . . . . . . . . 170 VAL N . 0.952 0.006 5.0E-10 0.34E-10 . . . . . . . . . . 171 PHE N 10 0.800 0.010 7.5E-12 12.40E-12 . . . . . . . . . . 172 ASP N . 0.889 0.009 5.0E-10 0.30E-10 . . . . . . . . . . 173 GLU N 13 0.971 0.010 2.2E-10 0.24E-10 . . . . . . . . . . 174 ALA N . 0.932 0.007 5.0E-10 0.31E-10 . . . . . . . . . . 175 ILE N 13 0.929 0.011 4.3E-11 2.39E-11 . . . . . . . . . . 178 ALA N . 0.909 0.006 5.0E-10 0.23E-10 . . . . . . . . . . 180 GLU N . 0.928 0.007 5.0E-10 0.32E-10 . . . . . . . . . . stop_ _Tau_s_value_units . save_ save_methyl_parameters _Saveframe_category S2_parameters _Details 'Cdc42Hs-GMPPCP-PBD46 methyl carbon order parameters from Carbon T1 and Carbon T2 experiments at 14.1 and 17.6 T.' loop_ _Sample_label $sample_3 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name Cdc42Hs _Tau_e_value_units s _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 3 MET CE . 0.108 0.060 0.1E-10 0.04E-10 . . . . . . . . . . 5 THR CG2 . 0.966 0.020 0.7E-10 0.02E-10 . . . . . . . . . . 6 ILE CD1 . 0.817 0.021 0.2E-10 0.03E-10 . . . . . . . . . . 6 ILE CG2 . 0.804 0.031 0.5E-10 0.02E-10 . . . . . . . . . . 9 VAL CG2 . 0.577 0.022 0.4E-10 0.01E-10 . . . . . . . . . . 11 VAL CG2 . 0.802 0.017 0.4E-10 0.03E-10 . . . . . . . . . . 15 ALA CB . 1.000 0.009 0.2E-10 0.02E-10 . . . . . . . . . . 19 THR CG2 . 0.814 0.017 0.2E-10 0.01E-10 . . . . . . . . . . 21 LEU CD1 . 0.302 0.044 0.4E-10 0.01E-10 . . . . . . . . . . 21 LEU CD2 . 0.241 0.030 0.6E-10 0.02E-10 . . . . . . . . . . 22 LEU CD1 . 0.790 0.023 0.4E-10 0.02E-10 . . . . . . . . . . 23 ILE CG2 . 0.985 0.011 0.5E-10 0.03E-10 . . . . . . . . . . 35 VAL CG2 . 0.781 0.021 0.4E-10 0.05E-10 . . . . . . . . . . 43 ALA CB . 1.000 0.005 0.5E-10 0.04E-10 . . . . . . . . . . 44 VAL CG1 . 0.952 0.015 0.7E-10 0.05E-10 . . . . . . . . . . 44 VAL CG2 . 0.921 0.013 0.5E-10 0.01E-10 . . . . . . . . . . 45 THR CG2 . 0.676 0.022 0.6E-10 0.02E-10 . . . . . . . . . . 46 VAL CG1 . 0.553 0.032 0.5E-10 0.02E-10 . . . . . . . . . . 46 VAL CG2 . 0.375 0.038 0.6E-10 0.01E-10 . . . . . . . . . . 47 MET CE . 0.195 0.051 0.1E-10 0.02E-10 . . . . . . . . . . 48 ILE CD1 . 0.870 0.011 0.3E-10 0.01E-10 . . . . . . . . . . 48 ILE CG2 . 0.976 0.016 0.2E-10 0.03E-10 . . . . . . . . . . 55 LEU CD1 . 0.465 0.014 0.5E-10 0.01E-10 . . . . . . . . . . 55 LEU CD2 . 0.593 0.014 0.5E-10 0.01E-10 . . . . . . . . . . 72 LEU CD1 . 0.385 0.041 0.5E-10 0.03E-10 . . . . . . . . . . 72 LEU CD2 . 0.758 0.026 0.3E-10 0.01E-10 . . . . . . . . . . 79 VAL CG1 . 0.787 0.015 1.0E-10 0.03E-10 . . . . . . . . . . 79 VAL CG2 . 0.985 0.012 1.1E-10 0.05E-10 . . . . . . . . . . 81 LEU CD1 . 0.629 0.017 0.4E-10 0.01E-10 . . . . . . . . . . 81 LEU CD2 . 0.567 0.025 0.3E-10 0.03E-10 . . . . . . . . . . 82 VAL CG1 . 0.910 0.033 0.5E-10 0.02E-10 . . . . . . . . . . 86 VAL CG2 . 0.869 0.015 0.7E-10 0.01E-10 . . . . . . . . . . 87 VAL CG1 . 0.908 0.006 0.5E-10 0.01E-10 . . . . . . . . . . 87 VAL CG2 . 0.870 0.009 0.5E-10 0.02E-10 . . . . . . . . . . 91 SER CG1 . 0.847 0.012 0.7E-10 0.03E-10 . . . . . . . . . . 95 VAL CG1 . 0.826 0.010 0.4E-10 0.01E-10 . . . . . . . . . . 95 VAL CG2 . 0.816 0.021 0.4E-10 0.04E-10 . . . . . . . . . . 100 VAL CG2 . 0.806 0.023 0.3E-10 0.07E-10 . . . . . . . . . . 103 ILE CD1 . 0.694 0.020 0.2E-10 0.01E-10 . . . . . . . . . . 103 ILE CG2 . 1.000 0.015 0.5E-10 0.01E-10 . . . . . . . . . . 113 LEU CD1 . 0.301 0.043 0.4E-10 0.01E-10 . . . . . . . . . . 113 LEU CD2 . 0.326 0.015 0.4E-10 0.03E-10 . . . . . . . . . . 114 LEU CD1 . 0.211 0.016 0.8E-10 0.03E-10 . . . . . . . . . . 114 LEU CD2 . 0.525 0.008 0.9E-10 0.01E-10 . . . . . . . . . . 115 VAL CG2 . 0.858 0.013 0.5E-10 0.05E-10 . . . . . . . . . . 119 ILE CD1 . 0.777 0.008 0.2E-10 0.02E-10 . . . . . . . . . . 119 ILE CG2 . 0.902 0.010 0.1E-10 0.01E-10 . . . . . . . . . . 121 LEU CD1 . 0.768 0.009 0.6E-10 0.01E-10 . . . . . . . . . . 121 LEU CD2 . 0.728 0.012 0.4E-10 0.02E-10 . . . . . . . . . . 128 ILE CD1 . 0.444 0.011 0.2E-10 0.01E-10 . . . . . . . . . . 128 ILE CG2 . 0.772 0.004 0.4E-10 0.02E-10 . . . . . . . . . . 131 LEU CD1 . 0.553 0.013 0.7E-10 0.01E-10 . . . . . . . . . . 131 LEU CD2 . 0.540 0.015 0.5E-10 0.01E-10 . . . . . . . . . . 132 ALA CB . 1.000 0.056 0.5E-10 0.02E-10 . . . . . . . . . . 139 ILE CD1 . 0.348 0.015 0.2E-10 0.04E-10 . . . . . . . . . . 139 ILE CG2 . 0.891 0.020 0.4E-10 0.05E-10 . . . . . . . . . . 143 THR CG2 . 0.782 0.021 0.5E-10 0.07E-10 . . . . . . . . . . 144 ALA CB . 1.000 0.010 1.1E-10 0.03E-10 . . . . . . . . . . 147 LEU CD1 . 0.641 0.017 0.2E-10 0.02E-10 . . . . . . . . . . 147 LEU CD2 . 0.647 0.009 0.6E-10 0.01E-10 . . . . . . . . . . 148 ALA CB . 0.982 0.026 0.2E-10 0.01E-10 . . . . . . . . . . 151 LEU CD1 . 0.502 0.025 0.6E-10 0.02E-10 . . . . . . . . . . 151 LEU CD2 . 0.545 0.008 0.3E-10 0.03E-10 . . . . . . . . . . 153 ALA CB . 1.000 0.024 0.2E-10 0.01E-10 . . . . . . . . . . 154 VAL CG1 . 0.527 0.026 0.3E-10 0.01E-10 . . . . . . . . . . 154 VAL CG2 . 0.624 0.010 0.4E-10 0.01E-10 . . . . . . . . . . 157 VAL CG1 . 0.690 0.009 0.5E-10 0.02E-10 . . . . . . . . . . 157 VAL CG2 . 0.836 0.007 0.5E-10 0.05E-10 . . . . . . . . . . 161 ALA CB . 1.000 0.033 1.0E-10 0.06E-10 . . . . . . . . . . 162 LEU CD1 . 0.494 0.013 0.3E-10 0.01E-10 . . . . . . . . . . 162 LEU CD2 . 0.482 0.033 0.5E-10 0.03E-10 . . . . . . . . . . 163 THR CG2 . 0.811 0.008 0.7E-10 0.03E-10 . . . . . . . . . . 167 LEU CD2 . 0.518 0.034 0.7E-10 0.03E-10 . . . . . . . . . . 170 VAL CG1 . 0.970 0.022 0.4E-10 0.04E-10 . . . . . . . . . . 170 VAL CG2 . 0.856 0.005 0.3E-10 0.04E-10 . . . . . . . . . . 174 ALA CB . 1.000 0.005 0.5E-10 0.02E-10 . . . . . . . . . . 175 ILE CD1 . 0.917 0.019 0.1E-10 0.03E-10 . . . . . . . . . . 175 ILE CG2 . 1.000 0.016 0.3E-10 0.03E-10 . . . . . . . . . . 176 LEU CD1 . 0.773 0.018 0.5E-10 0.02E-10 . . . . . . . . . . 176 LEU CD2 . 0.634 0.021 0.4E-10 0.04E-10 . . . . . . . . . . 177 ALA CB . 1.000 0.046 0.8E-10 0.01E-10 . . . . . . . . . . 178 ALA CB . 1.000 0.042 0.4E-10 0.01E-10 . . . . . . . . . . 179 LEU CD1 . 0.446 0.020 0.4E-10 0.02E-10 . . . . . . . . . . 179 LEU CD2 . 0.641 0.009 0.5E-10 0.02E-10 . . . . . . . . . . stop_ _Tau_s_value_units . save_