data_16917 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Receiver domain of sensor histidine kinase CKI1RD of Arabidopsis thaliana ; _BMRB_accession_number 16917 _BMRB_flat_file_name bmr16917.str _Entry_type original _Submission_date 2010-05-10 _Accession_date 2010-05-10 _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 Pekarova Blanka . . 2 Klumpler Tomas . . 3 Triskova Olga . . 4 Horak Jakub . . 5 Jansen Severine . . 6 Dopitova Radka . . 7 Motackova Veronika . . 8 Nejedla Eliska . . 9 Zidek Lukas . . 10 Marek Jaromir . . 11 Sklenar Vladimir . . 12 Hejatko Jan . . 13 Janda Lubomir . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 158 "13C chemical shifts" 315 "15N chemical shifts" 158 "chemical shift anisotropy values" 95 "order parameters" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-01-22 update author 'update assignment and add relaxation data' 2012-03-13 update BMRB 'update entry citation' 2011-05-23 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16918 'Mg(2+)-bound CKI1RD' stop_ _Original_release_date 2016-02-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and binding specificity of the receiver domain of sensor histidine kinase CKI1 from Arabidopsis thaliana. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21569135 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pekarova Blanka . . 2 Klumpler Toma . . 3 Tiskova Olga . . 4 Horak Jakub . . 5 Jansen Severine . . 6 Dopitova Radka . . 7 Borkovcova Petra . . 8 Papoukova Veronika . . 9 Nejedla Elika . . 10 Sklena Vladimir . . 11 Marek Jaromir . . 12 Zidek Luka . . 13 Hejatko Jan . . 14 Janda Lubomir . . stop_ _Journal_abbreviation 'Plant J.' _Journal_name_full 'The Plant journal : for cell and molecular biology' _Journal_volume 67 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 827 _Page_last 839 _Year 2011 _Details . loop_ _Keyword CKI1 'NMR analysis' 'crystal structure' 'protein-protein interaction' 'receiver domain' 'signal transduction' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CKI1RD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CKI1RD $CKI1RD stop_ _System_molecular_weight 23184.0 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CKI1RD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CKI1RD _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 207 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MASTDSESETRVKSVRTGRK PIGNPEDEQETSKPSDDEFL RGKRVLVVDDNFISRKVATG KLKKMGVSEVEQCDSGKEAL RLVTEGLTQREEQGSVDKLP FDYIFMDCQMPEMDGYEATR EIRKVEKSYGVRTPIIAVSG HDPGSEEARETIQAGMDAFL DKSLNQLANVIREIESKRHL EHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 LEU 15 VAL 16 PRO 17 ARG 18 GLY 19 SER 20 HIS 21 MET 22 ALA 23 SER 24 THR 25 ASP 26 SER 27 GLU 28 SER 29 GLU 30 THR 31 ARG 32 VAL 33 LYS 34 SER 35 VAL 36 ARG 37 THR 38 GLY 39 ARG 40 LYS 41 PRO 42 ILE 43 GLY 44 ASN 45 PRO 46 GLU 47 ASP 48 GLU 49 GLN 50 GLU 51 THR 52 SER 53 LYS 54 PRO 55 SER 56 ASP 57 ASP 58 GLU 59 PHE 60 LEU 61 ARG 62 GLY 63 LYS 64 ARG 65 VAL 66 LEU 67 VAL 68 VAL 69 ASP 70 ASP 71 ASN 72 PHE 73 ILE 74 SER 75 ARG 76 LYS 77 VAL 78 ALA 79 THR 80 GLY 81 LYS 82 LEU 83 LYS 84 LYS 85 MET 86 GLY 87 VAL 88 SER 89 GLU 90 VAL 91 GLU 92 GLN 93 CYS 94 ASP 95 SER 96 GLY 97 LYS 98 GLU 99 ALA 100 LEU 101 ARG 102 LEU 103 VAL 104 THR 105 GLU 106 GLY 107 LEU 108 THR 109 GLN 110 ARG 111 GLU 112 GLU 113 GLN 114 GLY 115 SER 116 VAL 117 ASP 118 LYS 119 LEU 120 PRO 121 PHE 122 ASP 123 TYR 124 ILE 125 PHE 126 MET 127 ASP 128 CYS 129 GLN 130 MET 131 PRO 132 GLU 133 MET 134 ASP 135 GLY 136 TYR 137 GLU 138 ALA 139 THR 140 ARG 141 GLU 142 ILE 143 ARG 144 LYS 145 VAL 146 GLU 147 LYS 148 SER 149 TYR 150 GLY 151 VAL 152 ARG 153 THR 154 PRO 155 ILE 156 ILE 157 ALA 158 VAL 159 SER 160 GLY 161 HIS 162 ASP 163 PRO 164 GLY 165 SER 166 GLU 167 GLU 168 ALA 169 ARG 170 GLU 171 THR 172 ILE 173 GLN 174 ALA 175 GLY 176 MET 177 ASP 178 ALA 179 PHE 180 LEU 181 ASP 182 LYS 183 SER 184 LEU 185 ASN 186 GLN 187 LEU 188 ALA 189 ASN 190 VAL 191 ILE 192 ARG 193 GLU 194 ILE 195 GLU 196 SER 197 LYS 198 ARG 199 HIS 200 LEU 201 GLU 202 HIS 203 HIS 204 HIS 205 HIS 206 HIS 207 HIS 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 $CKI1RD '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_name $CKI1RD 'recombinant technology' . Escherichia coli . pGBKT7-DEST 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 $CKI1RD 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' D2O 10 % [U-2H] H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _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_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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' 171 . mM pH 7.5 . 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 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 'liquid anhydrous ammonia' N 15 nitrogen ppm 0 internal direct . . . 1.0 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 HNCACB' '3D CBCA(CO)NH' '3D HNCA' '3D HN(CO)CA' 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 CKI1RD _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 13 13 GLY H H 8.281 . 1 2 13 13 GLY CA C 45.265 . 1 3 13 13 GLY N N 114.388 . 1 4 14 14 LEU H H 8.005 . 1 5 14 14 LEU CA C 55.093 . 1 6 14 14 LEU CB C 42.296 . 1 7 14 14 LEU N N 121.475 . 1 8 15 15 VAL H H 8.058 . 1 9 15 15 VAL CA C 59.783 . 1 10 15 15 VAL CB C 32.541 . 1 11 15 15 VAL N N 122.496 . 1 12 21 21 MET CA C 55.231 . 1 13 21 21 MET CB C 32.767 . 1 14 22 22 ALA H H 8.290 . 1 15 22 22 ALA CA C 52.468 . 1 16 22 22 ALA CB C 19.291 . 1 17 22 22 ALA N N 125.307 . 1 18 23 23 SER H H 8.346 . 1 19 23 23 SER CA C 58.373 . 1 20 23 23 SER N N 115.490 . 1 21 24 24 THR CA C 61.856 . 1 22 24 24 THR CB C 69.618 . 1 23 25 25 ASP H H 8.324 . 1 24 25 25 ASP CA C 54.524 . 1 25 25 25 ASP CB C 41.126 . 1 26 25 25 ASP N N 122.549 . 1 27 26 26 SER H H 8.300 . 1 28 26 26 SER CA C 58.943 . 1 29 26 26 SER CB C 63.786 . 1 30 26 26 SER N N 116.448 . 1 31 27 27 GLU H H 8.442 . 1 32 27 27 GLU CA C 57.058 . 1 33 27 27 GLU CB C 29.903 . 1 34 27 27 GLU N N 122.633 . 1 35 28 28 SER H H 8.202 . 1 36 28 28 SER CA C 59.066 . 1 37 28 28 SER CB C 63.660 . 1 38 28 28 SER N N 115.941 . 1 39 29 29 GLU H H 8.340 . 1 40 29 29 GLU CA C 57.093 . 1 41 29 29 GLU CB C 30.063 . 1 42 29 29 GLU N N 122.433 . 1 43 30 30 THR H H 8.111 . 1 44 30 30 THR CA C 62.629 . 1 45 30 30 THR CB C 69.421 . 1 46 30 30 THR N N 114.582 . 1 47 31 31 ARG H H 8.191 . 1 48 31 31 ARG CA C 56.565 . 1 49 31 31 ARG CB C 30.579 . 1 50 31 31 ARG N N 123.482 . 1 51 32 32 VAL H H 8.067 . 1 52 32 32 VAL CA C 62.605 . 1 53 32 32 VAL CB C 32.555 . 1 54 32 32 VAL N N 120.916 . 1 55 33 33 LYS H H 8.337 . 1 56 33 33 LYS CA C 56.572 . 1 57 33 33 LYS CB C 29.893 . 1 58 33 33 LYS N N 124.921 . 1 59 34 34 SER CA C 58.293 . 1 60 34 34 SER CB C 63.792 . 1 61 35 35 VAL H H 8.154 . 1 62 35 35 VAL CA C 62.359 . 1 63 35 35 VAL CB C 32.711 . 1 64 35 35 VAL N N 121.837 . 1 65 41 41 PRO CA C 62.972 . 1 66 41 41 PRO CB C 31.867 . 1 67 42 42 ILE H H 8.192 . 1 68 42 42 ILE CA C 61.190 . 1 69 42 42 ILE CB C 38.826 . 1 70 42 42 ILE N N 120.944 . 1 71 43 43 GLY H H 8.412 . 1 72 43 43 GLY CA C 44.936 . 1 73 43 43 GLY N N 112.657 . 1 74 44 44 ASN H H 8.395 . 1 75 44 44 ASN CA C 51.199 . 1 76 44 44 ASN CB C 38.698 . 1 77 44 44 ASN N N 120.167 . 1 78 45 45 PRO CA C 64.094 . 1 79 45 45 PRO CB C 31.878 . 1 80 46 46 GLU H H 8.554 . 1 81 46 46 GLU CA C 57.101 . 1 82 46 46 GLU CB C 29.597 . 1 83 46 46 GLU N N 119.027 . 1 84 47 47 ASP H H 8.054 . 1 85 47 47 ASP CA C 54.678 . 1 86 47 47 ASP CB C 41.119 . 1 87 47 47 ASP N N 120.324 . 1 88 48 48 GLU H H 8.144 . 1 89 48 48 GLU CA C 56.771 . 1 90 48 48 GLU CB C 30.138 . 1 91 48 48 GLU N N 120.999 . 1 92 49 49 GLN H H 8.317 . 1 93 49 49 GLN CA C 55.936 . 1 94 49 49 GLN CB C 29.504 . 1 95 49 49 GLN N N 120.720 . 1 96 50 50 GLU H H 8.456 . 1 97 50 50 GLU CA C 56.836 . 1 98 50 50 GLU CB C 30.135 . 1 99 50 50 GLU N N 122.059 . 1 100 51 51 THR H H 8.199 . 1 101 51 51 THR CA C 61.916 . 1 102 51 51 THR CB C 69.742 . 1 103 51 51 THR N N 115.027 . 1 104 52 52 SER H H 8.295 . 1 105 52 52 SER CA C 58.266 . 1 106 52 52 SER CB C 63.812 . 1 107 52 52 SER N N 118.452 . 1 108 53 53 LYS H H 8.311 . 1 109 53 53 LYS CA C 54.151 . 1 110 53 53 LYS CB C 32.525 . 1 111 53 53 LYS N N 124.428 . 1 112 54 54 PRO CA C 63.085 . 1 113 54 54 PRO CB C 32.017 . 1 114 55 55 SER H H 8.436 . 1 115 55 55 SER CA C 58.237 . 1 116 55 55 SER CB C 63.842 . 1 117 55 55 SER N N 116.067 . 1 118 56 56 ASP H H 8.411 . 1 119 56 56 ASP CA C 55.092 . 1 120 56 56 ASP CB C 40.926 . 1 121 56 56 ASP N N 122.849 . 1 122 57 57 ASP H H 8.180 . 1 123 57 57 ASP CA C 54.705 . 1 124 57 57 ASP CB C 41.657 . 1 125 57 57 ASP N N 119.180 . 1 126 58 58 GLU H H 8.132 . 1 127 58 58 GLU CA C 56.671 . 1 128 58 58 GLU CB C 29.373 . 1 129 58 58 GLU N N 120.179 . 1 130 59 59 PHE H H 7.769 . 1 131 59 59 PHE CA C 59.760 . 1 132 59 59 PHE CB C 39.060 . 1 133 59 59 PHE N N 118.616 . 1 134 60 60 LEU H H 8.158 . 1 135 60 60 LEU CA C 54.223 . 1 136 60 60 LEU CB C 42.035 . 1 137 60 60 LEU N N 117.773 . 1 138 61 61 ARG H H 7.368 . 1 139 61 61 ARG CA C 57.827 . 1 140 61 61 ARG CB C 29.595 . 1 141 61 61 ARG N N 119.898 . 1 142 62 62 GLY H H 8.588 . 1 143 62 62 GLY CA C 45.593 . 1 144 62 62 GLY N N 112.957 . 1 145 63 63 LYS H H 7.790 . 1 146 63 63 LYS CA C 54.339 . 1 147 63 63 LYS CB C 32.832 . 1 148 63 63 LYS N N 118.146 . 1 149 64 64 ARG H H 9.900 . 1 150 64 64 ARG CA C 55.039 . 1 151 64 64 ARG CB C 31.884 . 1 152 64 64 ARG N N 122.713 . 1 153 65 65 VAL H H 8.767 . 1 154 65 65 VAL CA C 58.720 . 1 155 65 65 VAL CB C 35.643 . 1 156 65 65 VAL N N 118.554 . 1 157 66 66 LEU H H 7.908 . 1 158 66 66 LEU CA C 52.703 . 1 159 66 66 LEU CB C 44.049 . 1 160 66 66 LEU N N 124.592 . 1 161 67 67 VAL H H 8.840 . 1 162 67 67 VAL CA C 61.985 . 1 163 67 67 VAL CB C 33.505 . 1 164 67 67 VAL N N 127.347 . 1 165 68 68 VAL H H 8.732 . 1 166 68 68 VAL CA C 60.293 . 1 167 68 68 VAL CB C 32.109 . 1 168 68 68 VAL N N 128.141 . 1 169 69 69 ASP H H 7.989 . 1 170 69 69 ASP CA C 54.774 . 1 171 69 69 ASP CB C 42.743 . 1 172 69 69 ASP N N 124.042 . 1 173 70 70 ASP H H 9.051 . 1 174 70 70 ASP CA C 55.480 . 1 175 70 70 ASP CB C 41.199 . 1 176 70 70 ASP N N 126.990 . 1 177 71 71 ASN H H 8.932 . 1 178 71 71 ASN CA C 52.691 . 1 179 71 71 ASN CB C 39.976 . 1 180 71 71 ASN N N 121.960 . 1 181 72 72 PHE CA C 61.103 . 1 182 72 72 PHE CB C 39.112 . 1 183 73 73 ILE H H 7.719 . 1 184 73 73 ILE CA C 64.112 . 1 185 73 73 ILE CB C 36.824 . 1 186 73 73 ILE N N 119.635 . 1 187 74 74 SER H H 7.725 . 1 188 74 74 SER CA C 61.085 . 1 189 74 74 SER N N 114.611 . 1 190 75 75 ARG H H 8.421 . 1 191 75 75 ARG CA C 60.294 . 1 192 75 75 ARG CB C 30.879 . 1 193 75 75 ARG N N 124.087 . 1 194 76 76 LYS H H 7.847 . 1 195 76 76 LYS CA C 59.451 . 1 196 76 76 LYS CB C 31.831 . 1 197 76 76 LYS N N 122.034 . 1 198 77 77 VAL H H 7.924 . 1 199 77 77 VAL CA C 66.289 . 1 200 77 77 VAL CB C 31.639 . 1 201 77 77 VAL N N 122.062 . 1 202 78 78 ALA H H 8.111 . 1 203 78 78 ALA CA C 55.509 . 1 204 78 78 ALA CB C 17.905 . 1 205 78 78 ALA N N 122.610 . 1 206 79 79 THR H H 8.251 . 1 207 79 79 THR CA C 67.830 . 1 208 79 79 THR N N 112.484 . 1 209 80 80 GLY H H 7.923 . 1 210 80 80 GLY CA C 47.308 . 1 211 80 80 GLY N N 107.785 . 1 212 81 81 LYS H H 7.768 . 1 213 81 81 LYS CA C 59.662 . 1 214 81 81 LYS CB C 32.450 . 1 215 81 81 LYS N N 122.526 . 1 216 82 82 LEU H H 8.034 . 1 217 82 82 LEU CA C 58.031 . 1 218 82 82 LEU CB C 41.331 . 1 219 82 82 LEU N N 119.223 . 1 220 83 83 LYS H H 8.308 . 1 221 83 83 LYS CA C 59.749 . 1 222 83 83 LYS CB C 31.600 . 1 223 83 83 LYS N N 119.155 . 1 224 84 84 LYS H H 7.701 . 1 225 84 84 LYS CA C 58.717 . 1 226 84 84 LYS CB C 31.797 . 1 227 84 84 LYS N N 121.054 . 1 228 85 85 MET H H 7.358 . 1 229 85 85 MET CA C 55.735 . 1 230 85 85 MET CB C 33.058 . 1 231 85 85 MET N N 116.057 . 1 232 86 86 GLY H H 7.609 . 1 233 86 86 GLY CA C 45.418 . 1 234 86 86 GLY N N 104.187 . 1 235 87 87 VAL H H 7.191 . 1 236 87 87 VAL CA C 63.083 . 1 237 87 87 VAL CB C 31.150 . 1 238 87 87 VAL N N 118.725 . 1 239 88 88 SER H H 8.608 . 1 240 88 88 SER CA C 60.965 . 1 241 88 88 SER CB C 63.889 . 1 242 88 88 SER N N 121.146 . 1 243 89 89 GLU H H 7.623 . 1 244 89 89 GLU CA C 55.589 . 1 245 89 89 GLU CB C 33.416 . 1 246 89 89 GLU N N 119.305 . 1 247 90 90 VAL H H 8.657 . 1 248 90 90 VAL CA C 60.466 . 1 249 90 90 VAL CB C 33.001 . 1 250 90 90 VAL N N 123.438 . 1 251 91 91 GLU H H 9.131 . 1 252 91 91 GLU CA C 54.361 . 1 253 91 91 GLU CB C 31.255 . 1 254 91 91 GLU N N 129.495 . 1 255 92 92 GLN H H 9.012 . 1 256 92 92 GLN CA C 54.068 . 1 257 92 92 GLN CB C 32.430 . 1 258 92 92 GLN N N 122.130 . 1 259 93 93 CYS H H 8.807 . 1 260 93 93 CYS CA C 57.300 . 1 261 93 93 CYS CB C 30.609 . 1 262 93 93 CYS N N 116.449 . 1 263 94 94 ASP H H 8.325 . 1 264 94 94 ASP CA C 52.997 . 1 265 94 94 ASP CB C 42.250 . 1 266 94 94 ASP N N 118.108 . 1 267 95 95 SER H H 7.270 . 1 268 95 95 SER CA C 56.930 . 1 269 95 95 SER CB C 66.248 . 1 270 95 95 SER N N 108.212 . 1 271 96 96 GLY H H 9.665 . 1 272 96 96 GLY CA C 47.296 . 1 273 96 96 GLY N N 112.000 . 1 274 97 97 LYS H H 8.425 . 1 275 97 97 LYS CA C 59.925 . 1 276 97 97 LYS CB C 32.166 . 1 277 97 97 LYS N N 121.249 . 1 278 98 98 GLU H H 7.798 . 1 279 98 98 GLU CA C 57.918 . 1 280 98 98 GLU CB C 29.902 . 1 281 98 98 GLU N N 121.083 . 1 282 99 99 ALA H H 7.907 . 1 283 99 99 ALA CA C 55.483 . 1 284 99 99 ALA CB C 18.603 . 1 285 99 99 ALA N N 123.631 . 1 286 100 100 LEU H H 8.190 . 1 287 100 100 LEU CA C 57.922 . 1 288 100 100 LEU CB C 41.926 . 1 289 100 100 LEU N N 117.025 . 1 290 101 101 ARG H H 7.880 . 1 291 101 101 ARG CA C 60.254 . 1 292 101 101 ARG CB C 29.625 . 1 293 101 101 ARG N N 123.638 . 1 294 102 102 LEU H H 8.705 . 1 295 102 102 LEU CA C 58.388 . 1 296 102 102 LEU CB C 42.430 . 1 297 102 102 LEU N N 119.432 . 1 298 103 103 VAL H H 8.619 . 1 299 103 103 VAL CA C 67.593 . 1 300 103 103 VAL CB C 32.035 . 1 301 103 103 VAL N N 120.413 . 1 302 104 104 THR H H 8.363 . 1 303 104 104 THR CA C 68.320 . 1 304 104 104 THR N N 116.576 . 1 305 105 105 GLU H H 8.941 . 1 306 105 105 GLU CA C 59.436 . 1 307 105 105 GLU CB C 29.590 . 1 308 105 105 GLU N N 121.818 . 1 309 106 106 GLY H H 7.985 . 1 310 106 106 GLY CA C 47.179 . 1 311 106 106 GLY N N 106.887 . 1 312 107 107 LEU H H 8.309 . 1 313 107 107 LEU CA C 57.788 . 1 314 107 107 LEU CB C 40.642 . 1 315 107 107 LEU N N 122.788 . 1 316 108 108 THR H H 7.871 . 1 317 108 108 THR CA C 66.049 . 1 318 108 108 THR CB C 69.030 . 1 319 108 108 THR N N 114.278 . 1 320 109 109 GLN H H 8.038 . 1 321 109 109 GLN CA C 58.374 . 1 322 109 109 GLN CB C 28.383 . 1 323 109 109 GLN N N 120.895 . 1 324 110 110 ARG H H 7.641 . 1 325 110 110 ARG CA C 58.016 . 1 326 110 110 ARG CB C 29.895 . 1 327 110 110 ARG N N 118.423 . 1 328 111 111 GLU H H 7.924 . 1 329 111 111 GLU CA C 58.751 . 1 330 111 111 GLU N N 120.973 . 1 331 112 112 GLU CA C 58.357 . 1 332 112 112 GLU CB C 29.944 . 1 333 113 113 GLN H H 8.144 . 1 334 113 113 GLN CA C 56.261 . 1 335 113 113 GLN CB C 28.696 . 1 336 113 113 GLN N N 116.947 . 1 337 114 114 GLY H H 8.074 . 1 338 114 114 GLY CA C 45.948 . 1 339 114 114 GLY N N 108.646 . 1 340 115 115 SER H H 7.978 . 1 341 115 115 SER CA C 57.989 . 1 342 115 115 SER CB C 63.559 . 1 343 115 115 SER N N 114.807 . 1 344 116 116 VAL H H 8.225 . 1 345 116 116 VAL CA C 63.009 . 1 346 116 116 VAL CB C 31.919 . 1 347 116 116 VAL N N 120.519 . 1 348 117 117 ASP H H 8.193 . 1 349 117 117 ASP N N 117.234 . 1 350 120 120 PRO CA C 64.036 . 1 351 120 120 PRO CB C 30.921 . 1 352 121 121 PHE H H 6.967 . 1 353 121 121 PHE CA C 56.186 . 1 354 121 121 PHE CB C 42.031 . 1 355 121 121 PHE N N 111.571 . 1 356 122 122 ASP H H 9.218 . 1 357 122 122 ASP CA C 57.379 . 1 358 122 122 ASP CB C 43.572 . 1 359 122 122 ASP N N 120.105 . 1 360 123 123 TYR H H 7.051 . 1 361 123 123 TYR CA C 56.959 . 1 362 123 123 TYR CB C 44.664 . 1 363 123 123 TYR N N 106.649 . 1 364 124 124 ILE H H 8.188 . 1 365 124 124 ILE CA C 60.252 . 1 366 124 124 ILE CB C 40.316 . 1 367 124 124 ILE N N 120.415 . 1 368 125 125 PHE H H 9.239 . 1 369 125 125 PHE CA C 56.952 . 1 370 125 125 PHE CB C 39.331 . 1 371 125 125 PHE N N 127.387 . 1 372 126 126 MET H H 9.100 . 1 373 126 126 MET CA C 53.116 . 1 374 126 126 MET CB C 35.287 . 1 375 126 126 MET N N 125.710 . 1 376 127 127 ASP H H 7.908 . 1 377 127 127 ASP CA C 55.483 . 1 378 127 127 ASP CB C 41.931 . 1 379 127 127 ASP N N 129.487 . 1 380 130 130 MET H H 7.168 . 1 381 130 130 MET N N 121.104 . 1 382 133 133 MET H H 8.454 . 1 383 133 133 MET N N 120.616 . 1 384 137 137 GLU CA C 59.264 . 1 385 137 137 GLU CB C 29.567 . 1 386 138 138 ALA H H 8.716 . 1 387 138 138 ALA CA C 55.553 . 1 388 138 138 ALA CB C 18.399 . 1 389 138 138 ALA N N 119.857 . 1 390 139 139 THR H H 7.623 . 1 391 139 139 THR CA C 68.615 . 1 392 139 139 THR CB C 67.006 . 1 393 139 139 THR N N 114.616 . 1 394 140 140 ARG H H 8.104 . 1 395 140 140 ARG CA C 60.546 . 1 396 140 140 ARG CB C 30.513 . 1 397 140 140 ARG N N 121.107 . 1 398 141 141 GLU H H 8.345 . 1 399 141 141 GLU CA C 58.836 . 1 400 141 141 GLU CB C 29.664 . 1 401 141 141 GLU N N 117.814 . 1 402 142 142 ILE H H 8.810 . 1 403 142 142 ILE CA C 66.191 . 1 404 142 142 ILE CB C 37.904 . 1 405 142 142 ILE N N 124.114 . 1 406 143 143 ARG H H 8.701 . 1 407 143 143 ARG CA C 57.699 . 1 408 143 143 ARG CB C 28.929 . 1 409 143 143 ARG N N 117.866 . 1 410 144 144 LYS H H 7.522 . 1 411 144 144 LYS CA C 60.254 . 1 412 144 144 LYS CB C 32.632 . 1 413 144 144 LYS N N 118.348 . 1 414 145 145 VAL H H 7.673 . 1 415 145 145 VAL CA C 65.757 . 1 416 145 145 VAL N N 120.660 . 1 417 146 146 GLU H H 8.545 . 1 418 146 146 GLU CA C 59.833 . 1 419 146 146 GLU CB C 30.765 . 1 420 146 146 GLU N N 118.592 . 1 421 147 147 LYS H H 7.503 . 1 422 147 147 LYS CA C 59.559 . 1 423 147 147 LYS CB C 32.408 . 1 424 147 147 LYS N N 118.027 . 1 425 148 148 SER H H 7.800 . 1 426 148 148 SER CA C 61.362 . 1 427 148 148 SER CB C 62.721 . 1 428 148 148 SER N N 113.493 . 1 429 149 149 TYR H H 7.690 . 1 430 149 149 TYR CA C 58.665 . 1 431 149 149 TYR CB C 40.613 . 1 432 149 149 TYR N N 117.573 . 1 433 150 150 GLY H H 7.860 . 1 434 150 150 GLY CA C 46.782 . 1 435 150 150 GLY N N 107.499 . 1 436 151 151 VAL H H 6.817 . 1 437 151 151 VAL CA C 58.597 . 1 438 151 151 VAL CB C 35.302 . 1 439 151 151 VAL N N 109.240 . 1 440 152 152 ARG H H 8.364 . 1 441 152 152 ARG CA C 56.146 . 1 442 152 152 ARG CB C 31.922 . 1 443 152 152 ARG N N 121.216 . 1 444 153 153 THR H H 10.666 . 1 445 153 153 THR CA C 62.774 . 1 446 153 153 THR CB C 70.441 . 1 447 153 153 THR N N 107.199 . 1 448 154 154 PRO CA C 62.751 . 1 449 154 154 PRO CB C 32.224 . 1 450 155 155 ILE H H 9.168 . 1 451 155 155 ILE CA C 60.884 . 1 452 155 155 ILE CB C 40.411 . 1 453 155 155 ILE N N 126.248 . 1 454 156 156 ILE H H 9.202 . 1 455 156 156 ILE CA C 60.238 . 1 456 156 156 ILE CB C 39.387 . 1 457 156 156 ILE N N 129.755 . 1 458 157 157 ALA H H 8.593 . 1 459 157 157 ALA CA C 51.784 . 1 460 157 157 ALA CB C 21.174 . 1 461 157 157 ALA N N 130.477 . 1 462 158 158 VAL H H 8.208 . 1 463 158 158 VAL CA C 60.994 . 1 464 158 158 VAL CB C 32.348 . 1 465 158 158 VAL N N 122.633 . 1 466 159 159 SER H H 8.330 . 1 467 159 159 SER CA C 56.776 . 1 468 159 159 SER CB C 65.621 . 1 469 159 159 SER N N 119.098 . 1 470 160 160 GLY H H 8.646 . 1 471 160 160 GLY CA C 45.118 . 1 472 160 160 GLY N N 111.890 . 1 473 161 161 HIS H H 8.197 . 1 474 161 161 HIS CA C 56.414 . 1 475 161 161 HIS CB C 31.837 . 1 476 161 161 HIS N N 119.396 . 1 477 162 162 ASP H H 8.804 . 1 478 162 162 ASP CA C 52.667 . 1 479 162 162 ASP CB C 41.450 . 1 480 162 162 ASP N N 121.613 . 1 481 163 163 PRO CA C 64.215 . 1 482 163 163 PRO CB C 31.666 . 1 483 164 164 GLY H H 8.714 . 1 484 164 164 GLY CA C 44.877 . 1 485 164 164 GLY N N 108.357 . 1 486 165 165 SER H H 7.891 . 1 487 165 165 SER CA C 58.772 . 1 488 165 165 SER CB C 65.293 . 1 489 165 165 SER N N 115.824 . 1 490 166 166 GLU H H 8.994 . 1 491 166 166 GLU CA C 59.002 . 1 492 166 166 GLU CB C 29.082 . 1 493 166 166 GLU N N 122.674 . 1 494 167 167 GLU H H 8.963 . 1 495 167 167 GLU CA C 60.151 . 1 496 167 167 GLU CB C 28.417 . 1 497 167 167 GLU N N 120.080 . 1 498 168 168 ALA H H 7.812 . 1 499 168 168 ALA CA C 54.749 . 1 500 168 168 ALA CB C 18.264 . 1 501 168 168 ALA N N 122.556 . 1 502 169 169 ARG H H 7.850 . 1 503 169 169 ARG CA C 59.226 . 1 504 169 169 ARG CB C 29.777 . 1 505 169 169 ARG N N 120.260 . 1 506 170 170 GLU H H 8.254 . 1 507 170 170 GLU CA C 58.685 . 1 508 170 170 GLU CB C 29.184 . 1 509 170 170 GLU N N 119.513 . 1 510 171 171 THR H H 7.865 . 1 511 171 171 THR CA C 65.687 . 1 512 171 171 THR CB C 68.728 . 1 513 171 171 THR N N 113.113 . 1 514 172 172 ILE H H 7.192 . 1 515 172 172 ILE CA C 62.658 . 1 516 172 172 ILE CB C 37.290 . 1 517 172 172 ILE N N 122.639 . 1 518 173 173 GLN H H 7.853 . 1 519 173 173 GLN CA C 58.227 . 1 520 173 173 GLN CB C 28.309 . 1 521 173 173 GLN N N 120.784 . 1 522 174 174 ALA H H 7.918 . 1 523 174 174 ALA CA C 53.586 . 1 524 174 174 ALA CB C 19.197 . 1 525 174 174 ALA N N 119.354 . 1 526 175 175 GLY H H 7.661 . 1 527 175 175 GLY CA C 45.091 . 1 528 175 175 GLY N N 101.548 . 1 529 176 176 MET H H 8.022 . 1 530 176 176 MET CA C 57.248 . 1 531 176 176 MET CB C 32.523 . 1 532 176 176 MET N N 119.035 . 1 533 177 177 ASP H H 9.321 . 1 534 177 177 ASP CA C 56.926 . 1 535 177 177 ASP CB C 44.153 . 1 536 177 177 ASP N N 118.522 . 1 537 178 178 ALA H H 7.660 . 1 538 178 178 ALA CA C 51.224 . 1 539 178 178 ALA CB C 22.929 . 1 540 178 178 ALA N N 116.629 . 1 541 179 179 PHE H H 8.449 . 1 542 179 179 PHE CA C 57.334 . 1 543 179 179 PHE CB C 42.625 . 1 544 179 179 PHE N N 120.595 . 1 545 180 180 LEU H H 8.764 . 1 546 180 180 LEU CA C 53.337 . 1 547 180 180 LEU CB C 46.249 . 1 548 180 180 LEU N N 126.484 . 1 549 181 181 ASP H H 8.035 . 1 550 181 181 ASP CA C 53.251 . 1 551 181 181 ASP CB C 42.266 . 1 552 181 181 ASP N N 119.193 . 1 553 182 182 LYS H H 7.612 . 1 554 182 182 LYS CA C 54.619 . 1 555 182 182 LYS CB C 32.222 . 1 556 182 182 LYS N N 118.432 . 1 557 183 183 SER H H 8.150 . 1 558 183 183 SER CA C 59.982 . 1 559 183 183 SER CB C 63.527 . 1 560 183 183 SER N N 113.695 . 1 561 184 184 LEU H H 8.352 . 1 562 184 184 LEU CA C 56.435 . 1 563 184 184 LEU CB C 39.202 . 1 564 184 184 LEU N N 115.626 . 1 565 185 185 ASN H H 8.866 . 1 566 185 185 ASN CA C 56.421 . 1 567 185 185 ASN CB C 38.186 . 1 568 185 185 ASN N N 120.892 . 1 569 186 186 GLN H H 8.566 . 1 570 186 186 GLN CA C 55.578 . 1 571 186 186 GLN CB C 27.187 . 1 572 186 186 GLN N N 115.467 . 1 573 187 187 LEU H H 7.201 . 1 574 187 187 LEU CA C 59.349 . 1 575 187 187 LEU CB C 42.349 . 1 576 187 187 LEU N N 120.008 . 1 577 188 188 ALA H H 8.746 . 1 578 188 188 ALA CA C 55.706 . 1 579 188 188 ALA CB C 17.623 . 1 580 188 188 ALA N N 118.561 . 1 581 189 189 ASN H H 7.688 . 1 582 189 189 ASN CA C 56.006 . 1 583 189 189 ASN CB C 37.897 . 1 584 189 189 ASN N N 115.315 . 1 585 190 190 VAL H H 8.165 . 1 586 190 190 VAL CA C 66.101 . 1 587 190 190 VAL N N 120.421 . 1 588 191 191 ILE H H 8.170 . 1 589 191 191 ILE CA C 63.262 . 1 590 191 191 ILE CB C 35.452 . 1 591 191 191 ILE N N 119.731 . 1 592 192 192 ARG H H 7.825 . 1 593 192 192 ARG CA C 60.036 . 1 594 192 192 ARG CB C 29.639 . 1 595 192 192 ARG N N 119.116 . 1 596 193 193 GLU H H 7.932 . 1 597 193 193 GLU CA C 59.515 . 1 598 193 193 GLU CB C 29.135 . 1 599 193 193 GLU N N 120.781 . 1 600 194 194 ILE H H 8.195 . 1 601 194 194 ILE CA C 65.300 . 1 602 194 194 ILE CB C 40.056 . 1 603 194 194 ILE N N 120.874 . 1 604 195 195 GLU H H 8.488 . 1 605 195 195 GLU CA C 58.797 . 1 606 195 195 GLU CB C 28.867 . 1 607 195 195 GLU N N 118.969 . 1 608 196 196 SER H H 8.136 . 1 609 196 196 SER CA C 61.009 . 1 610 196 196 SER CB C 63.171 . 1 611 196 196 SER N N 114.900 . 1 612 197 197 LYS H H 7.630 . 1 613 197 197 LYS CA C 57.548 . 1 614 197 197 LYS CB C 32.561 . 1 615 197 197 LYS N N 120.266 . 1 616 198 198 ARG H H 7.753 . 1 617 198 198 ARG CA C 57.768 . 1 618 198 198 ARG CB C 30.307 . 1 619 198 198 ARG N N 119.647 . 1 620 199 199 HIS H H 8.084 . 1 621 199 199 HIS CA C 58.970 . 1 622 199 199 HIS CB C 30.214 . 1 623 199 199 HIS N N 118.082 . 1 624 200 200 LEU H H 7.776 . 1 625 200 200 LEU CA C 55.536 . 1 626 200 200 LEU CB C 42.127 . 1 627 200 200 LEU N N 121.434 . 1 628 201 201 GLU H H 8.167 . 1 629 201 201 GLU CA C 57.100 . 1 630 201 201 GLU CB C 29.930 . 1 631 201 201 GLU N N 120.028 . 1 stop_ save_ save_heteronucl_NOEs_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600.053 _Mol_system_component_name CKI1RD _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type height _NOE_reference_value . _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 14 LEU -0.12415 0.04776 17 ARG 0.63904 0.27755 18 GLY 0.70547 0.18118 21 MET 0.12923 0.13449 22 ALA -0.03904 0.1917 27 GLU 0.05316 0.11695 28 SER -0.08585 0.30136 35 VAL -0.00258 0.1295 43 GLY -0.05674 0.10931 53 LYS -0.04147 0.0682 55 SER 0.14451 0.13212 56 ASP 0.34122 0.11625 59 PHE 0.59699 0.03489 60 LEU 0.66584 0.04623 61 ARG 0.70785 0.03349 62 GLY 0.72624 0.08889 63 LYS 0.74508 0.04398 64 ARG 0.79922 0.07112 66 LEU 0.79964 0.08735 67 VAL 0.76734 0.07192 68 VAL 0.81756 0.06681 69 ASP 0.77575 0.05028 70 ASP 0.72078 0.08687 74 SER 0.76107 0.04274 75 ARG 0.76648 0.05369 76 LYS 0.75556 0.04314 77 VAL 0.80021 0.05427 79 THR 0.79656 0.05409 80 GLY 0.81368 0.05218 81 LYS 0.81023 0.03614 84 LYS 0.71839 0.03451 85 MET 0.73254 0.0464 86 GLY 0.73806 0.04989 87 VAL 0.80815 0.0436 88 SER 0.58585 0.05368 89 GLU 0.67749 0.03824 90 VAL 0.7415 0.04243 91 GLU 0.73341 0.07315 92 GLN 0.77794 0.05083 93 CYS 0.72022 0.0471 95 SER 0.78132 0.03721 99 ALA 0.77971 0.0386 101 ARG 0.84799 0.05055 102 LEU 0.68804 0.06614 103 VAL 0.77749 0.06532 104 THR 0.78659 0.06591 106 GLY 0.78967 0.05904 108 THR 0.69304 0.04951 114 GLY 0.53022 0.09368 115 SER 0.58376 0.0845 121 PHE 0.7241 0.07037 122 ASP 0.89876 0.08797 123 TYR 0.81267 0.05057 125 PHE 0.76219 0.08058 126 MET 0.72109 0.08818 127 ASP 0.66467 0.08447 138 ALA 0.83443 0.05326 139 THR 0.59191 0.12453 142 ILE 0.86716 0.10066 143 ARG 0.73302 0.10647 144 LYS 0.76488 0.04034 145 VAL 0.77169 0.05393 147 LYS 0.74624 0.0407 149 TYR 0.65205 0.05512 150 GLY 0.73764 0.05092 151 VAL 0.71783 0.05259 152 ARG 0.66343 0.05136 153 THR 0.79923 0.10941 155 ILE 0.78825 0.08305 156 ILE 0.73945 0.07565 157 ALA 0.73299 0.06615 160 GLY 0.57247 0.18361 162 ASP 0.66802 0.11519 164 GLY 0.6835 0.12042 165 SER 0.61013 0.15178 166 GLU 0.76194 0.24641 167 GLU 0.5773 0.11493 170 GLU 0.69634 0.0398 172 ILE 0.64295 0.05354 174 ALA 0.69294 0.04325 175 GLY 0.70183 0.11041 177 ASP 0.77969 0.09629 178 ALA 0.81159 0.03857 179 PHE 0.71346 0.05343 180 LEU 0.78998 0.05624 183 SER 0.68704 0.04598 185 ASN 0.74223 0.09543 186 GLN 0.69147 0.136 187 LEU 0.77825 0.04082 189 ASN 0.74188 0.0314 192 ARG 0.78872 0.0431 195 GLU 0.77305 0.05128 196 SER 0.65319 0.02717 197 LYS 0.66044 0.03475 200 LEU 0.45156 0.02538 stop_ save_ save_order_parameters_1 _Saveframe_category S2_parameters _Details '_Order_param.Bond_length_val: 1.02e-10' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name CKI1RD _Tau_e_value_units s _Tau_s_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 14 LEU N 'S2f, S2, ts' 0.0497761451555 0.00314632592075 . . 0.653189375699 0.0179680875717 0.0762047684904 0.00571455318375 9.71898409836e-10 3.41173732175e-11 . . . . 18 GLY N S2 0.653369650599 0.0343942922975 . . . . . . . . . . . . 21 MET N 'S2f, S2, ts' 0.102090308073 0.00856086686958 . . 0.690821768716 0.0458643896921 0.147780965651 0.0162354518859 1.17015636636e-09 1.49870175269e-10 . . . . 22 ALA N 'S2f, S2, ts' 0.0401152635456 0.00748389705905 . . 0.564741234628 0.0559253578204 0.0710329989842 0.0163569051335 1.03768080617e-09 1.85638203517e-10 . . . . 27 GLU N 'S2f, S2, ts' 0.0616296147277 0.00778465417145 . . 0.693417024504 0.0443941348834 0.088878139056 0.0132130310216 1.10927425031e-09 1.17793985046e-10 . . . . 28 SER N 'S2f, S2, ts' 0.0708225560417 0.008225415484 . . 0.626739926548 0.0751958755387 0.113001506752 0.0172395528405 9.75900242133e-10 3.73567951483e-10 . . . . 35 VAL N 'S2f, S2, ts' 0.0827924026866 0.00577975325815 . . 0.65474454197 0.0342756068846 0.126449931812 0.0100809721148 1.04759209257e-09 1.17297834568e-10 . . . . 43 GLY N 'S2f, S2, ts' 0.0671881544119 0.00603923311019 . . 0.663857271867 0.0331381654294 0.101208734557 0.0107066397221 1.01563026956e-09 8.81327120338e-11 . . . . 53 LYS N 'S2f, S2, ts' 0.129369076801 0.0045102717849 . . 0.64149328896 0.0206311171718 0.201668636333 0.00998936128155 9.81711275353e-10 5.15042381308e-11 . . . . 55 SER N 'S2f, S2, ts' 0.22186105272 0.00474780009493 . . 0.67544305833 0.0345621025179 0.328467440718 0.0184892095991 1.0833478333e-09 1.47143776641e-10 . . . . 56 ASP N 'S2f, S2, ts' 0.291193182463 0.00954927265113 . . 0.686511880823 0.0360995110942 0.424163354775 0.026042728701 1.28239609329e-09 2.22462761928e-10 . . . . 59 PHE N 'S2f, S2, ts' 0.669998798363 0.00442265889353 . . 0.836340973904 0.00893495500784 0.801107226919 0.00835074563385 1.26972496303e-09 1.31136417583e-10 . . . . 60 LEU N 'S2f, S2, ts' 0.752128829248 0.00748002863384 . . 0.863546066491 0.0112104601438 0.870977077464 0.0106477692544 1.25211428693e-09 2.68217876127e-10 . . . . 61 ARG N 'S2f, S2, ts' 0.753943492947 0.00819330390752 . . 0.847036460922 0.00877984240004 0.890095677967 0.00785314307214 1.47008922863e-09 3.25547526228e-10 . . . . 62 GLY N 'S2f, S2, ts' 0.758364762674 0.0213305463376 . . 0.822088367494 0.0327862190399 0.922485699422 0.0313523794401 1.24030726681e-09 1.64004056225e-09 . . . . 63 LYS N 'S2, te' 0.880119311437 0.00872906770063 3.12444368577e-11 9.98457004475e-12 . . . . . . . . . . 64 ARG N S2 0.845316356444 0.0102559864423 . . . . . . . . . . . . 66 LEU N S2 0.874554978089 0.0127691532928 . . . . . . . . . . . . 67 VAL N 'S2f, S2, ts' 0.790673794684 0.01615901682 . . 0.839726773675 0.0147826184889 0.941584595693 0.013939423833 1.49072046069e-09 1.78532665918e-09 . . . . 68 VAL N 'S2f, S2, ts' 0.793324854455 0.0202275889505 . . 0.834757511373 0.014906625246 0.950365637501 0.0154532710501 3.65787950383e-09 2.46054398191e-09 . . . . 69 ASP N 'S2f, S2, ts' 0.775422926857 0.0102778010637 . . 0.822702686378 0.0109759883376 0.942531171583 0.0120085568656 1.68727772501e-09 1.43269209517e-09 . . . . 70 ASP N 'S2, te' 0.818052513283 0.0198287573498 2.83580695309e-11 1.52609743909e-11 . . . . . . . . . . 74 SER N 'S2, te' 0.860997727234 0.0096971038972 2.07851603387e-11 9.39958721198e-12 . . . . . . . . . . 75 ARG N 'S2, te' 0.90911951933 0.0140316882676 3.23994959526e-11 1.92418638406e-11 . . . . . . . . . . 76 LYS N 'S2f, S2, ts' 0.863787968456 0.00885368165606 . . 0.897605484462 0.0103056884582 0.962324744454 0.00856227952072 8.76049377991e-10 9.67709814683e-10 . . . . 77 VAL N 'S2f, S2, ts' 0.857624046967 0.0154058204768 . . 0.882233010279 0.016759975246 0.972106050187 0.012605895105 1.48753441228e-09 1.93959882508e-09 . . . . 79 THR N S2 0.842645030233 0.00646481594522 . . . . . . . . . . . . 80 GLY N S2 0.896302299933 0.00728636256392 . . . . . . . . . . . . 81 LYS N 'S2f, S2, ts' 0.875845859666 0.0121605914439 . . 0.900146976646 0.00931964578428 0.973003167693 0.00734614017714 1.89187353715e-09 1.79643432344e-09 . . . . 84 LYS N 'S2, te' 0.875690426094 0.00583541657782 3.84754613091e-11 8.29025680127e-12 . . . . . . . . . . 85 MET N 'S2f, S2, ts' 0.773256009127 0.00905184817989 . . 0.829123225463 0.00996966565329 0.932618922471 0.0106059541684 1.23060701923e-09 1.34143919145e-09 . . . . 86 GLY N 'S2f, S2, ts' 0.82165200071 0.00988332916741 . . 0.873162936645 0.0110135795966 0.941006502024 0.0108716222747 1.0910405414e-09 8.95029953549e-10 . . . . 87 VAL N S2 0.91890837157 0.00615781451704 . . . . . . . . . . . . 88 SER N 'S2f, S2, ts' 0.759395291483 0.0117591289104 . . 0.900917166608 0.0148983335324 0.842913554796 0.0133971002139 1.02952662164e-09 1.89928047155e-10 . . . . 89 GLU N 'S2f, S2, ts' 0.721941391019 0.00692786995015 . . 0.824024896851 0.00909609458037 0.876115993313 0.00845326949378 1.2844797915e-09 2.36220455699e-10 . . . . 90 VAL N 'S2f, S2, ts' 0.721088032807 0.0089177090933 . . 0.791072946234 0.0100905329682 0.911531656139 0.0126467737796 1.57482688533e-09 1.21033270005e-09 . . . . 91 GLU N 'S2f, S2, ts' 0.795252086698 0.0138625655251 . . 0.831051127723 0.0367775084033 0.956923178574 0.0328452036488 7.55467257404e-10 9.97095350299e-10 . . . . 92 GLN N 'S2f, S2, ts' 0.756086353856 0.0122088904375 . . 0.807172507608 0.0109475429746 0.936709745103 0.0104875992778 1.83030377506e-09 1.47316073868e-09 . . . . 93 CYS N 'S2, te' 0.848343828022 0.00967948767112 3.17641707196e-11 9.49818604153e-12 . . . . . . . . . . 95 SER N S2 0.831867627081 0.00422521927147 . . . . . . . . . . . . 99 ALA N S2 0.878149693832 0.00639051790145 . . . . . . . . . . . . 101 ARG N S2 0.891352781799 0.00596619964657 . . . . . . . . . . . . 102 LEU N 'S2, te' 0.903288590083 0.0146802327265 5.1952915288e-11 2.73098784329e-11 . . . . . . . . . . 103 VAL N S2 0.892694097202 0.0101481630084 . . . . . . . . . . . . 104 THR N 'S2, te' 0.847833523577 0.012418598515 2.10536310378e-11 1.22617627813e-11 . . . . . . . . . . 106 GLY N S2 0.869936237205 0.00833350678523 . . . . . . . . . . . . 108 THR N 'S2, te, Rex' 0.829471410992 0.0150448419223 2.79133369322e-11 9.06043767241e-12 . . . . . . . . . . 114 GLY N 'S2f, S2, ts' 0.636573402921 0.0150446564429 . . 0.792398947618 0.0253556924331 0.803349631943 0.0278019982011 1.04019479658e-09 3.02464850929e-10 . . . . 115 SER N 'S2f, S2, ts' 0.569195496088 0.00870955100437 . . 0.740602265158 0.0204023588061 0.768557595441 0.0215730630754 1.35667485815e-09 4.96691547753e-10 . . . . 121 PHE N 'S2, te, Rex' 0.83826969795 0.0231777346753 2.42088281288e-11 1.30803033384e-11 . . . . . . . . . . 122 ASP N S2 0.850993454208 0.0134737639478 . . . . . . . . . . . . 123 TYR N 'S2f, S2, ts' 0.789578100934 0.0119163864237 . . 0.816420999766 0.0101186074664 0.967121253814 0.0126778777925 2.41796491425e-09 2.20789812927e-09 . . . . 125 PHE N 'S2f, S2, ts' 0.788927670032 0.0231904877183 . . 0.821923906386 0.0434693487584 0.959854876957 0.0357884843219 1.0152836129e-09 1.03791334346e-09 . . . . 126 MET N S2 0.864028075454 0.0102212627908 . . . . . . . . . . . . 127 ASP N 'S2, te' 0.89945361498 0.0201006035966 6.13525220013e-11 2.9039614915e-11 . . . . . . . . . . 138 ALA N S2 0.929452262956 0.00775771113871 . . . . . . . . . . . . 139 THR N 'S2, te' 0.857175073447 0.0316348806765 6.02668462154e-11 3.32157213928e-11 . . . . . . . . . . 142 ILE N S2 0.890095756367 0.0167810567929 . . . . . . . . . . . . 143 ARG N S2 0.941563054857 0.0332223400555 . . . . . . . . . . . . 144 LYS N 'S2, Rex' 0.882019417817 0.0128230299348 . . . . . . . . . . . . 145 VAL N 'S2, te' 0.866423531602 0.00971342962163 2.76310585519e-11 1.20333409421e-11 . . . . . . . . . . 147 LYS N 'S2, te' 0.875617566438 0.00764757962447 1.82929368369e-11 9.5605168085e-12 . . . . . . . . . . 149 TYR N 'S2, te' 0.804642910797 0.00884301591559 3.0601971511e-11 8.88795688786e-12 . . . . . . . . . . 150 GLY N 'S2f, S2, ts' 0.798418251045 0.0121132395711 . . 0.844891590355 0.0121773630522 0.944994908412 0.0121024372388 1.05511876507e-09 1.09764199223e-09 . . . . 151 VAL N 'S2, te, Rex' 0.815223081731 0.0155380993474 2.13733923899e-11 8.5454535863e-12 . . . . . . . . . . 152 ARG N 'S2f, S2, ts' 0.733461395756 0.0143007302515 . . 0.814738563697 0.0161551104492 0.900241412936 0.0180195050567 1.03788414995e-09 3.49363642322e-10 . . . . 153 THR N S2 0.834874509323 0.0254628484982 . . . . . . . . . . . . 155 ILE N S2 0.820870919193 0.0160140551144 . . . . . . . . . . . . 156 ILE N 'S2, te' 0.841428199559 0.0132096649636 2.66647981633e-11 1.47917699609e-11 . . . . . . . . . . 157 ALA N 'S2, te' 0.86296825827 0.0100767523011 3.10821370372e-11 1.47767947581e-11 . . . . . . . . . . 160 GLY N 'S2f, S2, ts' 0.754538792448 0.0651304809782 . . 0.866827895458 0.0663898678824 0.870459749164 0.0526959667108 8.9624272318e-10 8.23486480026e-10 . . . . 162 ASP N 'S2f, S2, ts' 0.688792666432 0.0216173817389 . . 0.788701970145 0.0247510137153 0.87332438932 0.0262051560182 1.28310703272e-09 1.32475003793e-09 . . . . 164 GLY N 'S2, te' 0.837164676152 0.0231906478101 4.2641364698e-11 2.51275435534e-11 . . . . . . . . . . 165 SER N 'S2, te' 0.810200262155 0.0222258443123 3.93879930917e-11 2.57510058635e-11 . . . . . . . . . . 166 GLU N 'S2f, S2, ts' 0.747583947054 0.026193809038 . . 0.801407357888 0.0470717788788 0.932838886112 0.0447850333521 1.85867578397e-09 1.80019339196e-09 . . . . 167 GLU N 'S2f, S2, ts' 0.806236740005 0.0320952617756 . . 0.924581557485 0.031165278329 0.872001754175 0.0266587493596 8.49688376873e-10 4.92989652094e-10 . . . . 170 GLU N 'S2f, S2, ts' 0.822407627056 0.0088062852107 . . 0.896921461422 0.011438277726 0.916922676543 0.0118848165523 1.04951131626e-09 3.16113674833e-10 . . . . 172 ILE N 'S2f, S2, ts' 0.825183245449 0.0198266067666 . . 0.913251146559 0.0166500205953 0.903566613147 0.014378869028 8.70977587984e-10 2.58996293376e-10 . . . . 174 ALA N 'S2f, S2, ts' 0.850933159593 0.0137647946202 . . 0.912090941586 0.0145745099735 0.932947714746 0.0139271868868 8.61607248762e-10 2.83460245939e-10 . . . . 175 GLY N 'S2, Rex' 0.940443189398 0.0314384653416 . . . . . . . . . . . . 177 ASP N 'S2, Rex' 0.850396306824 0.0284162628546 . . . . . . . . . . . . 178 ALA N 'S2f, S2, ts' 0.8024428352 0.00853348976804 . . 0.82846599595 0.00745457905083 0.96858874006 0.00780601746499 2.32362206461e-09 2.0668096107e-09 . . . . 179 PHE N 'S2, te' 0.934051843393 0.0130845644998 5.80235838702e-11 2.53883371062e-11 . . . . . . . . . . 180 LEU N S2 0.927289629047 0.011464375647 . . . . . . . . . . . . 183 SER N 'S2, te' 0.891516103097 0.0123301570909 6.24383500876e-11 1.53804364319e-11 . . . . . . . . . . 185 ASN N 'S2, Rex' 0.955298010457 0.0230829840733 . . . . . . . . . . . . 186 GLN N 'S2, Rex' 0.865280903272 0.0349399874718 . . . . . . . . . . . . 187 LEU N 'S2, Rex' 0.903383591863 0.0109514096797 . . . . . . . . . . . . 189 ASN N 'S2f, S2, ts' 0.788045782883 0.00715097854405 . . 0.824689202228 0.00731046777019 0.955566995123 0.00730798286766 8.66128140391e-10 4.08280071211e-10 . . . . 192 ARG N S2 0.905360467592 0.00551419159822 . . . . . . . . . . . . 195 GLU N 'S2f, S2, ts' 0.741878649987 0.0254357813385 . . 0.815135265282 0.0174524989323 0.910129498238 0.0195417710223 2.15428358327e-09 2.14185323412e-09 . . . . 196 SER N 'S2f, S2, ts' 0.723748911703 0.00931519554738 . . 0.820876655469 0.00822274355094 0.88167802907 0.00733232504231 1.09537595191e-09 1.2802038856e-10 . . . . 197 LYS N 'S2f, S2, ts' 0.758757937718 0.00831941397751 . . 0.875817594511 0.00963757227232 0.866342423895 0.00922022799388 1.25055825233e-09 1.86708503641e-10 . . . . 200 LEU N 'S2f, S2, ts' 0.40592932584 0.00470113796953 . . 0.756641179313 0.0156657376774 0.536488545611 0.0144702652517 1.40727425123e-09 6.40721139522e-11 . . . . stop_ save_