data_26983 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HBP(D24R)-Histamine-Seratonin methyl and amide order parameters ; _BMRB_accession_number 26983 _BMRB_flat_file_name bmr26983.str _Entry_type original _Submission_date 2016-12-21 _Accession_date 2016-12-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Calculated order parameters for methyl and amide sites of the HBP(D24R) - histamine - seratonin complex.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Valentine Kathleen G. . 2 Wand 'A. Joshua' . . 3 Caro Jose A. . 4 Lim Jackwee . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 S2_parameters 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 222 "13C chemical shifts" 69 "15N chemical shifts" 153 "order parameters" 205 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-06-27 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25727 'HBP(D24R) : Histamine' 25728 'HBPd24r (apo form)' stop_ _Original_release_date 2016-12-28 save_ ############################# # Citation for this entry # ############################# save_citation-1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Entropy in molecular recognition by proteins ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28584100 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Caro Jose A. . 2 Harpole Kyle W. . 3 Kasinath Vignesh . . 4 Lim Jackwee . . 5 Granja Jeffrey . . 6 Valentine Kathleen G. . 7 Sharp Kim A. . 8 Wand 'A Joshua' J. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 114 _Journal_issue 25 _Journal_ISSN 1091-6490 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6563 _Page_last 6568 _Year 2017 _Details . loop_ _Keyword 'Histamine binding protein' entropy histamine 'methyl order parameters' seratonin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HBP(D24R)-histamine-serotonin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HBP(D24R) $HBP(D24R) serotonin $entity_SRO histamine $entity_HSM stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'HBP protein bound to one histamine ligand and one serotonin ligand' save_ ######################## # Monomeric polymers # ######################## save_HBP(D24R) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HBP(D24R) _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Protein binds histamine' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 173 _Mol_residue_sequence ; GSNQPDWADEAANGAHQDAW KSLKARVENVYYMVKATYKN DPVWGNDFTCVGVMANDVNE DEKSIQAEFLFMNNADTNMQ FATEKVTAVKMYGYNRENAF RYETEDGQVFTDVIAYSDDN CDVIYVPGTDGNEEGYELWT TDYDNIPANCLNKFNEYAVG RETRDVFTSACLE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 1 ASN 4 2 GLN 5 3 PRO 6 4 ASP 7 5 TRP 8 6 ALA 9 7 ASP 10 8 GLU 11 9 ALA 12 10 ALA 13 11 ASN 14 12 GLY 15 13 ALA 16 14 HIS 17 15 GLN 18 16 ASP 19 17 ALA 20 18 TRP 21 19 LYS 22 20 SER 23 21 LEU 24 22 LYS 25 23 ALA 26 24 ARG 27 25 VAL 28 26 GLU 29 27 ASN 30 28 VAL 31 29 TYR 32 30 TYR 33 31 MET 34 32 VAL 35 33 LYS 36 34 ALA 37 35 THR 38 36 TYR 39 37 LYS 40 38 ASN 41 39 ASP 42 40 PRO 43 41 VAL 44 42 TRP 45 43 GLY 46 44 ASN 47 45 ASP 48 46 PHE 49 47 THR 50 48 CYS 51 49 VAL 52 50 GLY 53 51 VAL 54 52 MET 55 53 ALA 56 54 ASN 57 55 ASP 58 56 VAL 59 57 ASN 60 58 GLU 61 59 ASP 62 60 GLU 63 61 LYS 64 62 SER 65 63 ILE 66 64 GLN 67 65 ALA 68 66 GLU 69 67 PHE 70 68 LEU 71 69 PHE 72 70 MET 73 71 ASN 74 72 ASN 75 73 ALA 76 74 ASP 77 75 THR 78 76 ASN 79 77 MET 80 78 GLN 81 79 PHE 82 80 ALA 83 81 THR 84 82 GLU 85 83 LYS 86 84 VAL 87 85 THR 88 86 ALA 89 87 VAL 90 88 LYS 91 89 MET 92 90 TYR 93 91 GLY 94 92 TYR 95 93 ASN 96 94 ARG 97 95 GLU 98 96 ASN 99 97 ALA 100 98 PHE 101 99 ARG 102 100 TYR 103 101 GLU 104 102 THR 105 103 GLU 106 104 ASP 107 105 GLY 108 106 GLN 109 107 VAL 110 108 PHE 111 109 THR 112 110 ASP 113 111 VAL 114 112 ILE 115 113 ALA 116 114 TYR 117 115 SER 118 116 ASP 119 117 ASP 120 118 ASN 121 119 CYS 122 120 ASP 123 121 VAL 124 122 ILE 125 123 TYR 126 124 VAL 127 125 PRO 128 126 GLY 129 127 THR 130 128 ASP 131 129 GLY 132 130 ASN 133 131 GLU 134 132 GLU 135 133 GLY 136 134 TYR 137 135 GLU 138 136 LEU 139 137 TRP 140 138 THR 141 139 THR 142 140 ASP 143 141 TYR 144 142 ASP 145 143 ASN 146 144 ILE 147 145 PRO 148 146 ALA 149 147 ASN 150 148 CYS 151 149 LEU 152 150 ASN 153 151 LYS 154 152 PHE 155 153 ASN 156 154 GLU 157 155 TYR 158 156 ALA 159 157 VAL 160 158 GLY 161 159 ARG 162 160 GLU 163 161 THR 164 162 ARG 165 163 ASP 166 164 VAL 167 165 PHE 168 166 THR 169 167 SER 170 168 ALA 171 169 CYS 172 170 LEU 173 171 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 3G7X HBP . . . . . stop_ save_ ############# # Ligands # ############# save_SRO _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_SRO (SEROTONIN)" _BMRB_code SRO _PDB_code SRO _Molecular_mass 176.215 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons OH OH O . 0 . ? CZ3 CZ3 C . 0 . ? CH2 CH2 C . 0 . ? CZ2 CZ2 C . 0 . ? CE2 CE2 C . 0 . ? NE1 NE1 N . 0 . ? CD1 CD1 C . 0 . ? CG CG C . 0 . ? CD2 CD2 C . 0 . ? CE3 CE3 C . 0 . ? CB CB C . 0 . ? CA CA C . 0 . ? NZ NZ N . 0 . ? HOH HOH H . 0 . ? HH2 HH2 H . 0 . ? HZ2 HZ2 H . 0 . ? HNE1 HNE1 H . 0 . ? HD1 HD1 H . 0 . ? HE3 HE3 H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HA1 HA1 H . 0 . ? HA2 HA2 H . 0 . ? HNZ1 HNZ1 H . 0 . ? HNZ2 HNZ2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING OH CZ3 ? ? SING OH HOH ? ? DOUB CZ3 CE3 ? ? SING CZ3 CH2 ? ? DOUB CH2 CZ2 ? ? SING CH2 HH2 ? ? SING CZ2 CE2 ? ? SING CZ2 HZ2 ? ? SING CE2 NE1 ? ? DOUB CE2 CD2 ? ? SING NE1 CD1 ? ? SING NE1 HNE1 ? ? DOUB CD1 CG ? ? SING CD1 HD1 ? ? SING CG CB ? ? SING CG CD2 ? ? SING CD2 CE3 ? ? SING CE3 HE3 ? ? SING CB CA ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CA NZ ? ? SING CA HA1 ? ? SING CA HA2 ? ? SING NZ HNZ1 ? ? SING NZ HNZ2 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_HSM _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_HSM (HISTAMINE)" _BMRB_code HSM _PDB_code HSM _Molecular_mass 111.145 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? ND1 ND1 N . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? NE2 NE2 N . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? HA1 HA1 H . 0 . ? HA2 HA2 H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H1 ? ? SING N H2 ? ? SING CA CB ? ? SING CA HA1 ? ? SING CA HA2 ? ? SING CB CG ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CG ND1 ? ? DOUB CG CD2 ? ? DOUB ND1 CE1 ? ? SING CD2 NE2 ? ? SING CD2 HD2 ? ? SING CE1 NE2 ? ? SING CE1 HE1 ? ? SING NE2 HE2 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Variant _Gene_mnemonic $HBP(D24R) 'mites and ticks' 34631 Eukaryota Metazoa Rhipicephalus appendiculatus 'mites and ticks' Eukaryota Metazoa stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $HBP(D24R) 'recombinant technology' . Escherichia coli BL21 DE3 pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'HBP(D24R) histamine and srotonin bound' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HBP(D24R) 1.0 mM '[U-99% 15N -U-99%13C - 55% 2H ]' $entity_SRO 7.0 mM 'natural abundance' $entity_HSM 1.5 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'order parameters' stop_ _Details . save_ save_in_house_CPRelxn_2A _Saveframe_category software _Name 'in house CPRelxn 2A' _Version . loop_ _Vendor _Address _Electronic_address 'Wand, A. Joshua' . . stop_ loop_ _Task 'order parameters' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_T1_relaxation_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T1 relaxation' _Sample_label $sample_1 save_ save_15N_T2_relaxation_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T2 relaxation' _Sample_label $sample_1 save_ save_15N-1H_NOE_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H NOE' _Sample_label $sample_1 save_ save_DZ_(IZCZ)_compensated_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'DZ (IZCZ) compensated' _Sample_label $sample_1 save_ save_DY_(IZCZ)_compensated_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'DY (IZCZ) compensated' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 7.3 . 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 0.00 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '15N T1 relaxation' 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 HBP(D24R) _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 4 6 ASP H H 8.404 0.02 1 2 4 6 ASP N N 121.524 0.2 1 3 5 7 TRP H H 6.053 0.02 1 4 5 7 TRP N N 110.583 0.2 1 5 6 8 ALA H H 7.220 0.02 1 6 6 8 ALA N N 130.896 0.2 1 7 7 9 ASP H H 7.672 0.02 1 8 7 9 ASP N N 124.494 0.2 1 9 8 10 GLU H H 8.875 0.02 1 10 8 10 GLU N N 128.663 0.2 1 11 9 11 ALA H H 8.139 0.02 1 12 9 11 ALA N N 121.944 0.2 1 13 10 12 ALA H H 7.511 0.02 1 14 10 12 ALA N N 117.781 0.2 1 15 11 13 ASN H H 8.440 0.02 1 16 11 13 ASN N N 112.173 0.2 1 17 12 14 GLY H H 8.600 0.02 1 18 12 14 GLY N N 111.309 0.2 1 19 13 15 ALA H H 8.369 0.02 1 20 13 15 ALA N N 122.510 0.2 1 21 14 16 HIS H H 8.020 0.02 1 22 14 16 HIS N N 113.793 0.2 1 23 15 17 GLN H H 7.548 0.02 1 24 15 17 GLN N N 119.626 0.2 1 25 16 18 ASP H H 8.217 0.02 1 26 16 18 ASP N N 121.031 0.2 1 27 17 19 ALA H H 8.260 0.02 1 28 17 19 ALA N N 127.430 0.2 1 29 18 20 TRP H H 9.105 0.02 1 30 18 20 TRP N N 119.069 0.2 1 31 19 21 LYS H H 7.253 0.02 1 32 19 21 LYS N N 118.912 0.2 1 33 20 22 SER H H 7.176 0.02 1 34 20 22 SER N N 113.646 0.2 1 35 21 23 LEU H H 8.247 0.02 1 36 21 23 LEU N N 122.813 0.2 1 37 22 24 LYS H H 7.518 0.02 1 38 22 24 LYS N N 116.267 0.2 1 39 23 25 ALA H H 7.463 0.02 1 40 23 25 ALA N N 122.718 0.2 1 41 24 26 ARG H H 6.873 0.02 1 42 24 26 ARG N N 115.931 0.2 1 43 25 27 VAL H H 7.475 0.02 1 44 25 27 VAL N N 119.514 0.2 1 45 26 28 GLU H H 6.906 0.02 1 46 26 28 GLU N N 116.337 0.2 1 47 27 29 ASN H H 7.659 0.02 1 48 27 29 ASN N N 115.344 0.2 1 49 29 31 TYR H H 8.279 0.02 1 50 29 31 TYR N N 124.585 0.2 1 51 30 32 TYR H H 9.047 0.02 1 52 30 32 TYR N N 120.299 0.2 1 53 31 33 MET H H 8.536 0.02 1 54 31 33 MET N N 125.013 0.2 1 55 33 35 LYS H H 7.398 0.02 1 56 33 35 LYS N N 117.348 0.2 1 57 34 36 ALA H H 8.479 0.02 1 58 34 36 ALA N N 118.295 0.2 1 59 35 37 THR H H 8.387 0.02 1 60 35 37 THR N N 105.229 0.2 1 61 36 38 TYR H H 6.993 0.02 1 62 36 38 TYR N N 116.258 0.2 1 63 37 39 LYS H H 8.898 0.02 1 64 37 39 LYS N N 120.841 0.2 1 65 38 40 ASN H H 8.212 0.02 1 66 38 40 ASN N N 115.280 0.2 1 67 39 41 ASP H H 8.637 0.02 1 68 39 41 ASP N N 122.313 0.2 1 69 44 46 ASN H H 8.842 0.02 1 70 44 46 ASN N N 118.163 0.2 1 71 45 47 ASP H H 8.541 0.02 1 72 45 47 ASP N N 123.353 0.2 1 73 46 48 PHE H H 6.878 0.02 1 74 46 48 PHE N N 113.134 0.2 1 75 47 49 THR H H 9.101 0.02 1 76 47 49 THR N N 110.799 0.2 1 77 48 50 CYS H H 7.699 0.02 1 78 48 50 CYS N N 107.600 0.2 1 79 49 51 VAL H H 6.083 0.02 1 80 49 51 VAL N N 115.159 0.2 1 81 50 52 GLY H H 8.869 0.02 1 82 50 52 GLY N N 115.793 0.2 1 83 51 53 VAL H H 9.366 0.02 1 84 51 53 VAL N N 119.704 0.2 1 85 52 54 MET H H 8.090 0.02 1 86 52 54 MET N N 123.310 0.2 1 87 53 55 ALA H H 8.021 0.02 1 88 53 55 ALA N N 125.155 0.2 1 89 54 56 ASN H H 8.868 0.02 1 90 54 56 ASN N N 116.710 0.2 1 91 55 57 ASP H H 8.101 0.02 1 92 55 57 ASP N N 116.990 0.2 1 93 56 58 VAL H H 8.199 0.02 1 94 56 58 VAL N N 119.192 0.2 1 95 57 59 ASN H H 9.126 0.02 1 96 57 59 ASN N N 126.843 0.2 1 97 58 60 GLU H H 9.041 0.02 1 98 58 60 GLU N N 124.386 0.2 1 99 59 61 ASP H H 8.021 0.02 1 100 59 61 ASP N N 118.277 0.2 1 101 60 62 GLU H H 7.174 0.02 1 102 60 62 GLU N N 116.375 0.2 1 103 61 63 LYS H H 7.292 0.02 1 104 61 63 LYS N N 115.437 0.2 1 105 62 64 SER H H 7.744 0.02 1 106 62 64 SER N N 110.578 0.2 1 107 63 65 ILE H H 9.005 0.02 1 108 63 65 ILE N N 111.630 0.2 1 109 64 66 GLN H H 7.953 0.02 1 110 64 66 GLN N N 119.757 0.2 1 111 65 67 ALA H H 9.221 0.02 1 112 65 67 ALA N N 129.333 0.2 1 113 66 68 GLU H H 8.535 0.02 1 114 66 68 GLU N N 121.571 0.2 1 115 67 69 PHE H H 9.831 0.02 1 116 67 69 PHE N N 124.238 0.2 1 117 68 70 LEU H H 8.498 0.02 1 118 68 70 LEU N N 121.565 0.2 1 119 69 71 PHE H H 7.761 0.02 1 120 69 71 PHE N N 112.753 0.2 1 121 70 72 MET H H 8.384 0.02 1 122 70 72 MET N N 116.545 0.2 1 123 71 73 ASN H H 8.594 0.02 1 124 71 73 ASN N N 115.399 0.2 1 125 72 74 ASN H H 7.798 0.02 1 126 72 74 ASN N N 111.501 0.2 1 127 73 75 ALA H H 8.767 0.02 1 128 73 75 ALA N N 122.594 0.2 1 129 74 76 ASP H H 7.640 0.02 1 130 74 76 ASP N N 116.814 0.2 1 131 75 77 THR H H 8.292 0.02 1 132 75 77 THR N N 114.416 0.2 1 133 76 78 ASN H H 8.199 0.02 1 134 76 78 ASN N N 119.586 0.2 1 135 78 80 GLN H H 8.685 0.02 1 136 78 80 GLN N N 125.635 0.2 1 137 79 81 PHE H H 7.734 0.02 1 138 79 81 PHE N N 114.699 0.2 1 139 80 82 ALA H H 8.791 0.02 1 140 80 82 ALA N N 123.784 0.2 1 141 81 83 THR H H 8.916 0.02 1 142 81 83 THR N N 117.740 0.2 1 143 82 84 GLU H H 9.353 0.02 1 144 82 84 GLU N N 125.191 0.2 1 145 83 85 LYS H H 8.089 0.02 1 146 83 85 LYS N N 124.115 0.2 1 147 84 86 VAL H H 8.750 0.02 1 148 84 86 VAL N N 125.945 0.2 1 149 85 87 THR H H 8.573 0.02 1 150 85 87 THR N N 122.259 0.2 1 151 86 88 ALA H H 8.910 0.02 1 152 86 88 ALA N N 129.710 0.2 1 153 88 90 LYS H H 8.384 0.02 1 154 88 90 LYS N N 118.861 0.2 1 155 89 91 MET H H 9.820 0.02 1 156 89 91 MET N N 124.624 0.2 1 157 90 92 TYR H H 8.870 0.02 1 158 90 92 TYR N N 115.042 0.2 1 159 91 93 GLY H H 8.809 0.02 1 160 91 93 GLY N N 105.049 0.2 1 161 92 94 TYR H H 7.365 0.02 1 162 92 94 TYR N N 123.425 0.2 1 163 93 95 ASN H H 11.117 0.02 1 164 93 95 ASN N N 120.009 0.2 1 165 95 97 GLU H H 9.971 0.02 1 166 95 97 GLU N N 124.430 0.2 1 167 96 98 ASN H H 9.327 0.02 1 168 96 98 ASN N N 123.060 0.2 1 169 97 99 ALA H H 8.610 0.02 1 170 97 99 ALA N N 124.992 0.2 1 171 98 100 PHE H H 9.221 0.02 1 172 98 100 PHE N N 119.880 0.2 1 173 99 101 ARG H H 9.452 0.02 1 174 99 101 ARG N N 123.331 0.2 1 175 100 102 TYR H H 10.343 0.02 1 176 100 102 TYR N N 131.004 0.2 1 177 101 103 GLU H H 9.462 0.02 1 178 101 103 GLU N N 120.902 0.2 1 179 102 104 THR H H 8.852 0.02 1 180 102 104 THR N N 116.404 0.2 1 181 103 105 GLU H H 9.894 0.02 1 182 103 105 GLU N N 122.722 0.2 1 183 104 106 ASP H H 8.091 0.02 1 184 104 106 ASP N N 113.923 0.2 1 185 105 107 GLY H H 7.624 0.02 1 186 105 107 GLY N N 107.493 0.2 1 187 106 108 GLN H H 7.811 0.02 1 188 106 108 GLN N N 120.282 0.2 1 189 107 109 VAL H H 7.459 0.02 1 190 107 109 VAL N N 121.614 0.2 1 191 108 110 PHE H H 8.599 0.02 1 192 108 110 PHE N N 124.282 0.2 1 193 109 111 THR H H 8.820 0.02 1 194 109 111 THR N N 120.974 0.2 1 195 110 112 ASP H H 8.813 0.02 1 196 110 112 ASP N N 127.931 0.2 1 197 111 113 VAL H H 9.576 0.02 1 198 111 113 VAL N N 120.016 0.2 1 199 112 114 ILE H H 9.062 0.02 1 200 112 114 ILE N N 126.174 0.2 1 201 113 115 ALA H H 8.531 0.02 1 202 113 115 ALA N N 132.259 0.2 1 203 114 116 TYR H H 7.937 0.02 1 204 114 116 TYR N N 118.105 0.2 1 205 115 117 SER H H 8.476 0.02 1 206 115 117 SER N N 124.869 0.2 1 207 116 118 ASP H H 8.915 0.02 1 208 116 118 ASP N N 127.469 0.2 1 209 117 119 ASP H H 8.852 0.02 1 210 117 119 ASP N N 119.524 0.2 1 211 118 120 ASN H H 8.265 0.02 1 212 118 120 ASN N N 111.842 0.2 1 213 119 121 CYS H H 7.925 0.02 1 214 119 121 CYS N N 115.978 0.2 1 215 121 123 VAL H H 10.058 0.02 1 216 121 123 VAL N N 123.611 0.2 1 217 122 124 ILE H H 9.573 0.02 1 218 122 124 ILE N N 129.245 0.2 1 219 123 125 TYR H H 10.094 0.02 1 220 123 125 TYR N N 128.963 0.2 1 221 124 126 VAL H H 8.825 0.02 1 222 124 126 VAL N N 130.965 0.2 1 223 126 128 GLY H H 7.468 0.02 1 224 126 128 GLY N N 103.441 0.2 1 225 127 129 THR H H 8.297 0.02 1 226 127 129 THR N N 109.382 0.2 1 227 128 130 ASP H H 7.870 0.02 1 228 128 130 ASP N N 124.594 0.2 1 229 129 131 GLY H H 8.035 0.02 1 230 129 131 GLY N N 107.373 0.2 1 231 130 132 ASN H H 8.212 0.02 1 232 130 132 ASN N N 117.595 0.2 1 233 132 134 GLU H H 8.261 0.02 1 234 132 134 GLU N N 124.417 0.2 1 235 133 135 GLY H H 8.757 0.02 1 236 133 135 GLY N N 112.426 0.2 1 237 134 136 TYR H H 9.052 0.02 1 238 134 136 TYR N N 115.177 0.2 1 239 135 137 GLU H H 10.069 0.02 1 240 135 137 GLU N N 117.278 0.2 1 241 136 138 LEU H H 8.423 0.02 1 242 136 138 LEU N N 124.512 0.2 1 243 137 139 TRP H H 9.900 0.02 1 244 137 139 TRP N N 127.228 0.2 1 245 138 140 THR H H 9.638 0.02 1 246 138 140 THR N N 114.072 0.2 1 247 139 141 THR H H 7.314 0.02 1 248 139 141 THR N N 113.360 0.2 1 249 140 142 ASP H H 7.748 0.02 1 250 140 142 ASP N N 122.669 0.2 1 251 141 143 TYR H H 6.339 0.02 1 252 141 143 TYR N N 118.483 0.2 1 253 142 144 ASP H H 7.672 0.02 1 254 142 144 ASP N N 121.360 0.2 1 255 143 145 ASN H H 7.157 0.02 1 256 143 145 ASN N N 119.986 0.2 1 257 146 148 ALA H H 8.648 0.02 1 258 146 148 ALA N N 128.331 0.2 1 259 147 149 ASN H H 9.071 0.02 1 260 147 149 ASN N N 114.703 0.2 1 261 148 150 CYS H H 7.380 0.02 1 262 148 150 CYS N N 114.457 0.2 1 263 149 151 LEU H H 7.957 0.02 1 264 149 151 LEU N N 120.801 0.2 1 265 150 152 ASN H H 8.582 0.02 1 266 150 152 ASN N N 115.797 0.2 1 267 151 153 LYS H H 7.114 0.02 1 268 151 153 LYS N N 119.387 0.2 1 269 152 154 PHE H H 8.243 0.02 1 270 152 154 PHE N N 118.923 0.2 1 271 153 155 ASN H H 8.400 0.02 1 272 153 155 ASN N N 115.497 0.2 1 273 154 156 GLU H H 7.658 0.02 1 274 154 156 GLU N N 120.396 0.2 1 275 155 157 TYR H H 7.909 0.02 1 276 155 157 TYR N N 117.948 0.2 1 277 156 158 ALA H H 8.059 0.02 1 278 156 158 ALA N N 119.999 0.2 1 279 157 159 VAL H H 6.404 0.02 1 280 157 159 VAL N N 118.481 0.2 1 281 159 161 ARG H H 7.765 0.02 1 282 159 161 ARG N N 118.874 0.2 1 283 160 162 GLU H H 8.850 0.02 1 284 160 162 GLU N N 123.321 0.2 1 285 161 163 THR H H 8.199 0.02 1 286 161 163 THR N N 117.301 0.2 1 287 162 164 ARG H H 8.812 0.02 1 288 162 164 ARG N N 122.694 0.2 1 289 163 165 ASP H H 8.371 0.02 1 290 163 165 ASP N N 121.233 0.2 1 291 164 166 VAL H H 7.643 0.02 1 292 164 166 VAL N N 122.686 0.2 1 293 165 167 PHE H H 8.983 0.02 1 294 165 167 PHE N N 126.224 0.2 1 295 166 168 THR H H 6.527 0.02 1 296 166 168 THR N N 117.546 0.2 1 297 167 169 SER H H 9.098 0.02 1 298 167 169 SER N N 115.390 0.2 1 299 168 170 ALA H H 7.420 0.02 1 300 168 170 ALA N N 124.219 0.2 1 301 169 171 CYS H H 7.531 0.02 1 302 169 171 CYS N N 114.165 0.2 1 303 170 172 LEU H H 7.121 0.02 1 304 170 172 LEU N N 117.593 0.2 1 305 171 173 GLU H H 7.288 0.02 1 306 171 173 GLU N N 125.421 0.2 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label 'DZ (IZCZ) compensated' 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 HBP(D24R) _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 6 8 ALA HB H 0.739 0.02 1 2 6 8 ALA CB C 12.520 0.3 1 3 9 11 ALA HB H 1.374 0.02 1 4 9 11 ALA CB C 15.019 0.3 1 5 10 12 ALA HB H 1.262 0.02 1 6 10 12 ALA CB C 16.771 0.3 1 7 13 15 ALA HB H 1.211 0.02 1 8 13 15 ALA CB C 15.216 0.3 1 9 17 19 ALA HB H 1.235 0.02 1 10 17 19 ALA CB C 17.527 0.3 1 11 21 23 LEU HD1 H 0.138 0.02 1 12 21 23 LEU HD2 H -0.298 0.02 1 13 21 23 LEU CD1 C 20.619 0.3 1 14 21 23 LEU CD2 C 19.252 0.3 1 15 23 25 ALA HB H 1.564 0.02 1 16 23 25 ALA CB C 15.593 0.3 1 17 25 27 VAL HG1 H 0.642 0.02 1 18 25 27 VAL HG2 H 0.795 0.02 1 19 25 27 VAL CG1 C 19.788 0.3 1 20 25 27 VAL CG2 C 18.224 0.3 1 21 28 30 VAL HG2 H -0.035 0.02 1 22 28 30 VAL CG2 C 17.855 0.3 1 23 31 33 MET HE H 1.544 0.02 1 24 31 33 MET CE C 13.540 0.3 1 25 32 34 VAL HG1 H 1.055 0.02 1 26 32 34 VAL HG2 H 0.878 0.02 1 27 32 34 VAL CG1 C 20.252 0.3 1 28 32 34 VAL CG2 C 17.475 0.3 1 29 34 36 ALA HB H 1.397 0.02 1 30 34 36 ALA CB C 20.621 0.3 1 31 35 37 THR HG2 H 1.287 0.02 1 32 35 37 THR CG2 C 19.515 0.3 1 33 47 49 THR HG2 H 0.990 0.02 1 34 47 49 THR CG2 C 19.713 0.3 1 35 49 51 VAL HG1 H 0.247 0.02 1 36 49 51 VAL HG2 H 0.145 0.02 1 37 49 51 VAL CG1 C 18.576 0.3 1 38 49 51 VAL CG2 C 18.248 0.3 1 39 51 53 VAL HG1 H 0.640 0.02 1 40 51 53 VAL HG2 H -0.167 0.02 1 41 51 53 VAL CG1 C 18.293 0.3 1 42 51 53 VAL CG2 C 19.920 0.3 1 43 52 54 MET HE H 1.929 0.02 1 44 52 54 MET CE C 14.348 0.3 1 45 53 55 ALA HB H 0.935 0.02 1 46 53 55 ALA CB C 21.024 0.3 1 47 56 58 VAL HG1 H 0.957 0.02 1 48 56 58 VAL HG2 H 0.904 0.02 1 49 56 58 VAL CG1 C 17.863 0.3 1 50 56 58 VAL CG2 C 20.020 0.3 1 51 63 65 ILE HG2 H 0.653 0.02 1 52 63 65 ILE HD1 H 0.319 0.02 1 53 63 65 ILE CG2 C 15.795 0.3 1 54 63 65 ILE CD1 C 11.564 0.3 1 55 68 70 LEU HD1 H 0.496 0.02 1 56 68 70 LEU HD2 H 0.470 0.02 1 57 68 70 LEU CD1 C 22.085 0.3 1 58 68 70 LEU CD2 C 21.882 0.3 1 59 70 72 MET HE H 2.010 0.02 1 60 70 72 MET CE C 14.136 0.3 1 61 73 75 ALA HB H 1.449 0.02 1 62 73 75 ALA CB C 16.634 0.3 1 63 75 77 THR HG2 H 1.122 0.02 1 64 75 77 THR CG2 C 18.913 0.3 1 65 80 82 ALA HB H 1.714 0.02 1 66 80 82 ALA CB C 20.725 0.3 1 67 81 83 THR HG2 H 1.209 0.02 1 68 81 83 THR CG2 C 18.090 0.3 1 69 84 86 VAL HG1 H 0.700 0.02 1 70 84 86 VAL HG2 H -0.159 0.02 1 71 84 86 VAL CG1 C 19.152 0.3 1 72 84 86 VAL CG2 C 20.201 0.3 1 73 85 87 THR HG2 H 1.050 0.02 1 74 85 87 THR CG2 C 18.151 0.3 1 75 86 88 ALA HB H 1.369 0.02 1 76 86 88 ALA CB C 15.022 0.3 1 77 87 89 VAL HG2 H 0.489 0.02 1 78 87 89 VAL CG2 C 16.192 0.3 1 79 89 91 MET HE H 1.867 0.02 1 80 89 91 MET CE C 14.436 0.3 1 81 97 99 ALA HB H 0.975 0.02 1 82 97 99 ALA CB C 20.936 0.3 1 83 107 109 VAL HG2 H 0.613 0.02 1 84 107 109 VAL CG2 C 18.220 0.3 1 85 109 111 THR HG2 H 0.837 0.02 1 86 109 111 THR CG2 C 18.589 0.3 1 87 111 113 VAL HG2 H 0.819 0.02 1 88 111 113 VAL CG2 C 18.417 0.3 1 89 112 114 ILE HG2 H 0.570 0.02 1 90 112 114 ILE HD1 H -0.086 0.02 1 91 112 114 ILE CG2 C 16.500 0.3 1 92 112 114 ILE CD1 C 6.720 0.3 1 93 113 115 ALA HB H 0.022 0.02 1 94 113 115 ALA CB C 14.964 0.3 1 95 121 123 VAL HG1 H 1.220 0.02 1 96 121 123 VAL HG2 H 1.220 0.02 1 97 121 123 VAL CG1 C 19.845 0.3 1 98 121 123 VAL CG2 C 18.899 0.3 1 99 122 124 ILE HG2 H 0.944 0.02 1 100 122 124 ILE HD1 H 0.331 0.02 1 101 122 124 ILE CG2 C 15.770 0.3 1 102 122 124 ILE CD1 C 9.876 0.3 1 103 124 126 VAL HG1 H 0.640 0.02 1 104 124 126 VAL HG2 H 0.616 0.02 1 105 124 126 VAL CG1 C 18.543 0.3 1 106 124 126 VAL CG2 C 18.490 0.3 1 107 127 129 THR HG2 H 0.979 0.02 1 108 127 129 THR CG2 C 18.080 0.3 1 109 136 138 LEU HD1 H 0.517 0.02 1 110 136 138 LEU HD2 H 0.675 0.02 1 111 136 138 LEU CD1 C 22.944 0.3 1 112 136 138 LEU CD2 C 22.755 0.3 1 113 144 146 ILE HG2 H 0.801 0.02 1 114 144 146 ILE HD1 H 0.771 0.02 1 115 144 146 ILE CG2 C 15.567 0.3 1 116 144 146 ILE CD1 C 10.917 0.3 1 117 146 148 ALA HB H 1.343 0.02 1 118 146 148 ALA CB C 15.795 0.3 1 119 149 151 LEU HD1 H 0.766 0.02 1 120 149 151 LEU HD2 H 0.725 0.02 1 121 149 151 LEU CD1 C 22.711 0.3 1 122 149 151 LEU CD2 C 20.283 0.3 1 123 156 158 ALA HB H 0.472 0.02 1 124 156 158 ALA CB C 14.258 0.3 1 125 157 159 VAL HG1 H 0.986 0.02 1 126 157 159 VAL HG2 H 0.920 0.02 1 127 157 159 VAL CG1 C 18.320 0.3 1 128 157 159 VAL CG2 C 16.617 0.3 1 129 164 166 VAL HG1 H 1.046 0.02 1 130 164 166 VAL HG2 H 0.456 0.02 1 131 164 166 VAL CG1 C 19.111 0.3 1 132 164 166 VAL CG2 C 17.917 0.3 1 133 168 170 ALA HB H 1.142 0.02 1 134 168 170 ALA CB C 15.263 0.3 1 135 170 172 LEU HD1 H 0.868 0.02 1 136 170 172 LEU HD2 H 0.821 0.02 1 137 170 172 LEU CD1 C 22.432 0.3 1 138 170 172 LEU CD2 C 20.041 0.3 1 stop_ save_ save_order_parameter_list_1 _Saveframe_category S2_parameters _Details . loop_ _Software_label $in_house_CPRelxn_2A stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name HBP(D24R) _Tau_e_value_units s _Tau_s_value_units . _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 6 ASP N . 0.812 0.004 1.21E-10 4.95E-11 . . . . . . . . . . 7 TRP N . 0.883 0.010 5.80E-13 6.35E-12 . . . . . . . . . . 8 ALA N . 0.903 0.005 1.13E-10 1.01E-10 . . . . . . . . . . 9 ASP N . 0.699 0.005 3.24E-11 3.12E-11 . . . . . . . . . . 11 ALA N . 0.896 0.003 2.19E-11 4.26E-11 . . . . . . . . . . 12 ALA N . 0.847 0.006 6.19E-11 5.19E-11 . . . . . . . . . . 13 ASN N . 0.869 0.006 0.00E+00 0.00E+00 . . . . . . . . . . 14 GLY N . 0.904 0.009 1.88E-11 6.65E-11 . . . . . . . . . . 15 ALA N . 0.870 0.009 2.62E-11 5.32E-11 . . . . . . . . . . 16 HIS N . 0.846 0.006 1.68E-12 1.02E-11 . . . . . . . . . . 17 GLN N . 0.886 0.007 5.72E-12 2.31E-11 . . . . . . . . . . 18 ASP N . 0.860 0.005 5.26E-10 8.84E-11 . . . . . . . . . . 19 ALA N . 0.877 0.008 2.42E-12 1.32E-11 . . . . . . . . . . 20 TRP N . 0.906 0.009 1.59E-10 1.35E-10 . . . . . . . . . . 21 LYS N . 0.906 0.009 5.91E-11 8.43E-11 . . . . . . . . . . 22 SER N . 0.891 0.006 3.16E-12 1.59E-11 . . . . . . . . . . 23 LEU N . 0.946 0.006 4.38E-12 2.67E-11 . . . . . . . . . . 24 LYS N . 0.909 0.006 1.18E-12 9.68E-12 . . . . . . . . . . 25 ALA N . 0.936 0.004 6.31E-11 9.85E-11 . . . . . . . . . . 26 ARG N . 0.906 0.007 5.25E-10 1.53E-10 . . . . . . . . . . 27 VAL N . 0.910 0.007 1.93E-10 1.36E-10 . . . . . . . . . . 28 GLU N . 0.787 0.007 2.97E-10 6.74E-11 . . . . . . . . . . 29 ASN N . 0.817 0.007 2.64E-10 7.21E-11 . . . . . . . . . . 30 VAL N . 0.792 0.008 4.12E-10 6.41E-11 . . . . . . . . . . 31 TYR N . 0.882 0.005 7.00E-13 5.91E-12 . . . . . . . . . . 32 TYR N . 0.901 0.010 1.64E-10 1.62E-10 . . . . . . . . . . 33 MET N . 0.860 0.008 1.91E-10 1.06E-10 . . . . . . . . . . 34 VAL N . 0.912 0.008 2.78E-12 2.07E-11 . . . . . . . . . . 35 LYS N . 0.907 0.006 3.30E-10 1.59E-10 . . . . . . . . . . 36 ALA N . 0.904 0.006 4.14E-12 2.52E-11 . . . . . . . . . . 37 THR N . 0.866 0.007 9.34E-11 1.02E-10 . . . . . . . . . . 38 TYR N . 0.896 0.006 4.06E-10 1.07E-10 . . . . . . . . . . 39 LYS N . 0.847 0.007 3.15E-11 5.66E-11 . . . . . . . . . . 40 ASN N . 0.864 0.007 1.53E-11 4.17E-11 . . . . . . . . . . 41 ASP N . 0.870 0.005 4.91E-10 8.11E-11 . . . . . . . . . . 43 VAL N . 0.851 0.010 3.21E-10 1.33E-10 . . . . . . . . . . 44 TRP N . 0.913 0.013 1.58E-10 1.89E-10 . . . . . . . . . . 45 GLY N . 0.935 0.010 3.10E-10 2.51E-10 . . . . . . . . . . 46 ASN N . 0.844 0.010 7.65E-11 7.47E-11 . . . . . . . . . . 47 ASP N . 0.864 0.009 1.12E-10 1.11E-10 . . . . . . . . . . 48 PHE N . 0.871 0.009 2.43E-10 1.07E-10 . . . . . . . . . . 49 THR N . 0.937 0.008 9.65E-11 1.58E-10 . . . . . . . . . . 51 VAL N . 0.855 0.010 5.79E-11 7.94E-11 . . . . . . . . . . 53 VAL N . 0.921 0.010 2.09E-10 2.00E-10 . . . . . . . . . . 54 MET N . 0.914 0.012 7.94E-10 2.38E-10 . . . . . . . . . . 55 ALA N . 0.860 0.008 2.34E-10 1.20E-10 . . . . . . . . . . 56 ASN N . 0.830 0.012 2.84E-10 8.57E-11 . . . . . . . . . . 58 VAL N . 0.793 0.006 3.19E-10 4.00E-11 . . . . . . . . . . 59 ASN N . 0.861 0.008 3.52E-12 1.79E-11 . . . . . . . . . . 60 GLU N . 0.847 0.008 3.65E-11 6.11E-11 . . . . . . . . . . 61 ASP N . 0.822 0.006 1.99E-11 3.06E-11 . . . . . . . . . . 62 GLU N . 0.819 0.005 1.56E-10 6.12E-11 . . . . . . . . . . 63 LYS N . 0.871 0.006 5.89E-10 1.13E-10 . . . . . . . . . . 64 SER N . 0.902 0.006 3.23E-10 1.45E-10 . . . . . . . . . . 66 GLN N . 0.786 0.008 3.26E-10 5.68E-11 . . . . . . . . . . 68 GLU N . 0.838 0.006 1.54E-12 8.36E-12 . . . . . . . . . . 69 PHE N . 0.857 0.009 9.20E-13 9.32E-12 . . . . . . . . . . 71 PHE N . 0.874 0.007 2.93E-10 1.15E-10 . . . . . . . . . . 72 MET N . 0.864 0.007 2.84E-11 5.76E-11 . . . . . . . . . . 73 ASN N . 0.876 0.004 2.46E-10 7.43E-11 . . . . . . . . . . 74 ASN N . 0.823 0.007 3.64E-10 7.55E-11 . . . . . . . . . . 75 ALA N . 0.869 0.008 2.94E-11 4.68E-11 . . . . . . . . . . 76 ASP N . 0.775 0.006 3.42E-10 3.95E-11 . . . . . . . . . . 78 ASN N . 0.786 0.005 4.59E-10 4.67E-11 . . . . . . . . . . 79 MET N . 0.929 0.008 1.24E-12 1.24E-11 . . . . . . . . . . 82 ALA N . 0.856 0.006 9.20E-11 8.53E-11 . . . . . . . . . . 83 THR N . 0.809 0.009 1.12E-10 7.13E-11 . . . . . . . . . . 84 GLU N . 0.904 0.007 1.38E-11 4.90E-11 . . . . . . . . . . 85 LYS N . 0.849 0.007 1.00E-13 2.24E-12 . . . . . . . . . . 86 VAL N . 0.892 0.009 6.20E-13 6.83E-12 . . . . . . . . . . 87 THR N . 0.852 0.008 1.28E-10 9.32E-11 . . . . . . . . . . 89 VAL N . 0.873 0.008 0.00E+00 0.00E+00 . . . . . . . . . . 90 LYS N . 0.886 0.012 2.75E-10 1.71E-10 . . . . . . . . . . 92 TYR N . 0.851 0.005 3.06E-11 4.21E-11 . . . . . . . . . . 94 TYR N . 0.923 0.010 0.00E+00 0.00E+00 . . . . . . . . . . 95 ASN N . 0.830 0.008 1.40E-13 3.13E-12 . . . . . . . . . . 97 GLU N . 0.858 0.004 4.93E-11 5.50E-11 . . . . . . . . . . 98 ASN N . 0.873 0.009 3.95E-10 1.87E-10 . . . . . . . . . . 99 ALA N . 0.903 0.006 3.30E-12 1.69E-11 . . . . . . . . . . 100 PHE N . 0.884 0.005 0.00E+00 0.00E+00 . . . . . . . . . . 101 ARG N . 0.891 0.004 2.73E-10 1.44E-10 . . . . . . . . . . 103 GLU N . 0.887 0.008 1.94E-10 1.36E-10 . . . . . . . . . . 104 THR N . 0.889 0.006 2.44E-10 1.16E-10 . . . . . . . . . . 105 GLU N . 0.867 0.006 5.45E-10 1.09E-10 . . . . . . . . . . 106 ASP N . 0.784 0.008 4.62E-10 6.30E-11 . . . . . . . . . . 108 GLN N . 0.876 0.006 4.91E-10 1.33E-10 . . . . . . . . . . 109 VAL N . 0.825 0.006 3.74E-10 7.94E-11 . . . . . . . . . . 110 PHE N . 0.866 0.007 4.21E-10 1.28E-10 . . . . . . . . . . 111 THR N . 0.875 0.007 0.00E+00 0.00E+00 . . . . . . . . . . 112 ASP N . 0.886 0.009 3.41E-11 6.74E-11 . . . . . . . . . . 114 ILE N . 0.877 0.006 5.40E-11 7.80E-11 . . . . . . . . . . 115 ALA N . 0.891 0.010 4.20E-13 6.70E-12 . . . . . . . . . . 116 TYR N . 0.897 0.011 0.00E+00 0.00E+00 . . . . . . . . . . 117 SER N . 0.814 0.005 1.29E-10 5.08E-11 . . . . . . . . . . 118 ASP N . 0.886 0.008 5.42E-11 7.90E-11 . . . . . . . . . . 120 ASN N . 0.869 0.007 1.09E-10 1.03E-10 . . . . . . . . . . 122 ASP N . 1.000 0.000 1.91E-11 1.46E-10 . . . . . . . . . . 123 VAL N . 0.858 0.008 6.60E-13 7.97E-12 . . . . . . . . . . 126 VAL N . 0.881 0.010 6.18E-11 9.92E-11 . . . . . . . . . . 128 GLY N . 0.859 0.008 2.40E-13 3.84E-12 . . . . . . . . . . 130 ASP N . 0.806 0.007 2.02E-10 9.36E-11 . . . . . . . . . . 132 ASN N . 0.794 0.008 8.65E-11 5.96E-11 . . . . . . . . . . 134 GLU N . 0.834 0.008 3.92E-10 8.12E-11 . . . . . . . . . . 135 GLY N . 0.922 0.008 3.89E-11 8.84E-11 . . . . . . . . . . 136 TYR N . 0.860 0.007 3.63E-11 6.12E-11 . . . . . . . . . . 137 GLU N . 0.875 0.010 8.20E-13 1.18E-11 . . . . . . . . . . 139 TRP N . 0.846 0.009 1.33E-10 1.20E-10 . . . . . . . . . . 140 THR N . 0.893 0.007 1.94E-10 1.37E-10 . . . . . . . . . . 141 THR N . 1.000 0.000 5.80E-13 2.34E-12 . . . . . . . . . . 142 ASP N . 0.844 0.006 2.77E-10 7.95E-11 . . . . . . . . . . 143 TYR N . 0.821 0.008 2.27E-10 6.08E-11 . . . . . . . . . . 144 ASP N . 0.869 0.007 1.69E-10 9.94E-11 . . . . . . . . . . 148 ALA N . 0.846 0.008 8.08E-11 7.68E-11 . . . . . . . . . . 150 CYS N . 1.000 0.000 2.05E-10 4.78E-10 . . . . . . . . . . 151 LEU N . 1.000 0.000 1.64E-11 1.57E-10 . . . . . . . . . . 152 ASN N . 0.926 0.002 2.02E-10 1.11E-10 . . . . . . . . . . 154 PHE N . 0.927 0.009 1.47E-10 7.54E-10 . . . . . . . . . . 155 ASN N . 0.923 0.006 2.65E-10 1.65E-10 . . . . . . . . . . 156 GLU N . 0.903 0.005 0.00E+00 0.00E+00 . . . . . . . . . . 157 TYR N . 0.892 0.007 3.95E-11 6.62E-11 . . . . . . . . . . 158 ALA N . 0.907 0.007 1.14E-10 1.03E-10 . . . . . . . . . . 159 VAL N . 0.823 0.006 4.00E-14 8.94E-13 . . . . . . . . . . 161 ARG N . 0.806 0.008 2.32E-10 5.43E-11 . . . . . . . . . . 162 GLU N . 0.693 0.009 2.23E-10 5.44E-11 . . . . . . . . . . 164 ARG N . 0.900 0.009 1.22E-10 1.19E-10 . . . . . . . . . . 165 ASP N . 0.879 0.003 2.26E-12 1.21E-11 . . . . . . . . . . 166 VAL N . 0.820 0.009 1.45E-10 9.42E-11 . . . . . . . . . . 167 PHE N . 0.851 0.009 4.11E-10 1.18E-10 . . . . . . . . . . 168 THR N . 0.839 0.008 1.32E-12 8.72E-12 . . . . . . . . . . 170 ALA N . 0.861 0.006 9.47E-11 1.02E-10 . . . . . . . . . . 171 CYS N . 0.878 0.005 1.87E-10 8.61E-11 . . . . . . . . . . stop_ save_ save_order_parameter_list_2 _Saveframe_category S2_parameters _Details . loop_ _Software_label $in_house_CPRelxn_2A stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name HBP(D24R) _Tau_e_value_units s _Tau_s_value_units . _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 8 ALA CB . 1.009 0.056 3.73E-10 3.26E-11 . . . . . . . . . . 12 ALA CB . 0.770 0.078 5.69E-10 2.46E-11 . . . . . . . . . . 15 ALA CB . 0.882 0.020 4.30E-10 2.24E-11 . . . . . . . . . . 19 ALA CB . 0.702 0.033 6.42E-10 2.73E-11 . . . . . . . . . . 23 LEU CD1 . 0.630 0.042 6.50E-10 6.09E-11 . . . . . . . . . . 23 LEU CD2 . 0.591 0.058 5.18E-10 8.22E-11 . . . . . . . . . . 25 ALA CB . 1.001 0.038 4.62E-10 2.96E-11 . . . . . . . . . . 27 VAL CG1 . 0.625 0.015 5.90E-10 2.27E-11 . . . . . . . . . . 27 VAL CG2 . 0.654 0.014 5.66E-10 1.65E-11 . . . . . . . . . . 30 VAL CG2 . 0.775 0.048 1.15E-09 1.11E-10 . . . . . . . . . . 33 MET CE . 0.561 0.004 1.20E-10 3.17E-12 . . . . . . . . . . 34 VAL CG1 . 0.591 0.040 9.40E-10 6.92E-11 . . . . . . . . . . 34 VAL CG2 . 0.549 0.030 5.44E-10 2.22E-11 . . . . . . . . . . 36 ALA CB . 0.844 0.079 1.06E-09 1.22E-10 . . . . . . . . . . 37 THR CG2 . 0.821 0.039 4.02E-10 4.45E-11 . . . . . . . . . . 43 VAL CG1 . 0.627 0.026 4.72E-10 4.21E-11 . . . . . . . . . . 43 VAL CG2 . 0.883 0.061 5.87E-10 3.87E-11 . . . . . . . . . . 49 THR CG2 . 0.811 0.061 1.20E-09 8.95E-11 . . . . . . . . . . 51 VAL CG1 . 0.753 0.062 1.31E-10 2.71E-11 . . . . . . . . . . 51 VAL CG2 . 0.821 0.065 5.83E-10 9.05E-11 . . . . . . . . . . 53 VAL CG1 . 0.848 0.074 8.93E-10 1.04E-10 . . . . . . . . . . 53 VAL CG2 . 0.791 0.069 9.35E-10 1.30E-10 . . . . . . . . . . 54 MET CE . 0.379 0.003 2.20E-10 4.10E-12 . . . . . . . . . . 55 ALA CB . 0.890 0.033 3.73E-10 2.54E-11 . . . . . . . . . . 58 VAL CG1 . 0.130 0.011 2.51E-10 1.00E-11 . . . . . . . . . . 58 VAL CG2 . 0.452 0.011 5.56E-10 1.74E-11 . . . . . . . . . . 65 ILE CG2 . 0.780 0.028 3.25E-10 3.02E-11 . . . . . . . . . . 65 ILE CD . 0.590 0.019 2.50E-10 2.45E-11 . . . . . . . . . . 67 ALA CB . 0.891 0.043 3.11E-10 2.26E-11 . . . . . . . . . . 70 LEU CD1 . 0.168 0.007 4.66E-10 1.02E-11 . . . . . . . . . . 70 LEU CD2 . 0.232 0.006 5.27E-10 1.30E-11 . . . . . . . . . . 75 ALA CB . 0.700 0.012 3.21E-10 7.58E-12 . . . . . . . . . . 77 THR CG2 . 0.507 0.009 4.31E-10 8.17E-12 . . . . . . . . . . 79 MET CE . 0.250 0.004 1.30E-10 1.87E-12 . . . . . . . . . . 82 ALA CB . 0.894 0.034 4.80E-10 3.26E-11 . . . . . . . . . . 83 THR CG2 . 0.524 0.009 6.07E-10 1.30E-11 . . . . . . . . . . 86 VAL CG2 . 0.738 0.049 1.09E-09 1.05E-10 . . . . . . . . . . 87 THR CG2 . 0.813 0.042 6.78E-10 4.40E-11 . . . . . . . . . . 88 ALA CB . 0.898 0.024 4.11E-10 1.22E-11 . . . . . . . . . . 89 VAL CG1 . 0.976 0.042 1.13E-09 6.48E-11 . . . . . . . . . . 89 VAL CG2 . 0.849 0.064 6.58E-10 3.90E-11 . . . . . . . . . . 91 MET CE . 0.125 0.002 1.23E-10 4.65E-12 . . . . . . . . . . 99 ALA CB . 0.954 0.034 3.28E-10 2.53E-11 . . . . . . . . . . 109 VAL CG2 . 0.576 0.016 6.71E-10 1.90E-11 . . . . . . . . . . 111 THR CG2 . 0.610 0.041 2.53E-10 1.61E-11 . . . . . . . . . . 113 VAL CG2 . 0.622 0.042 4.00E-10 1.89E-11 . . . . . . . . . . 114 ILE CG2 . 0.759 0.056 7.45E-10 3.15E-11 . . . . . . . . . . 114 ILE CD . 0.260 0.005 1.57E-10 9.78E-12 . . . . . . . . . . 115 ALA CB . 0.967 0.045 6.99E-10 4.73E-11 . . . . . . . . . . 123 VAL CG1 . 0.861 0.050 4.04E-10 4.72E-11 . . . . . . . . . . 123 VAL CG2 . 0.094 0.013 2.50E-10 2.24E-11 . . . . . . . . . . 124 ILE CG2 . 0.701 0.054 7.11E-10 5.58E-11 . . . . . . . . . . 124 ILE CD . 0.578 0.032 2.08E-10 2.58E-11 . . . . . . . . . . 126 VAL CG1 . 0.591 0.007 5.18E-10 9.48E-12 . . . . . . . . . . 126 VAL CG2 . 0.881 0.072 3.23E-10 1.87E-10 . . . . . . . . . . 129 THR CG2 . 0.347 0.003 6.74E-10 8.62E-12 . . . . . . . . . . 138 LEU CD1 . 0.526 0.025 4.76E-10 1.72E-11 . . . . . . . . . . 138 LEU CD2 . 0.521 0.024 5.00E-10 2.08E-11 . . . . . . . . . . 140 THR CG2 . 0.497 0.019 5.80E-10 3.04E-11 . . . . . . . . . . 141 THR CG2 . 0.858 0.091 1.04E-09 7.28E-11 . . . . . . . . . . 146 ILE CG2 . 0.849 0.048 5.97E-10 3.17E-11 . . . . . . . . . . 146 ILE CD . 0.578 0.019 2.54E-10 1.84E-11 . . . . . . . . . . 148 ALA CB . 0.780 0.028 5.04E-10 2.94E-11 . . . . . . . . . . 151 LEU CD1 . 0.524 0.037 4.84E-10 7.26E-11 . . . . . . . . . . 151 LEU CD2 . 0.510 0.012 3.50E-10 2.23E-11 . . . . . . . . . . 158 ALA CB . 0.909 0.046 4.46E-10 3.43E-11 . . . . . . . . . . 159 VAL CG1 . 0.695 0.024 4.20E-10 1.33E-11 . . . . . . . . . . 159 VAL CG2 . 0.310 0.007 5.37E-10 7.16E-12 . . . . . . . . . . 163 THR CG2 . 0.420 0.012 8.52E-10 1.43E-11 . . . . . . . . . . 166 VAL CG1 . 0.944 0.060 5.97E-10 5.87E-11 . . . . . . . . . . 166 VAL CG2 . 0.777 0.044 3.06E-10 3.23E-11 . . . . . . . . . . 170 ALA CB . 0.819 0.016 4.56E-10 1.69E-11 . . . . . . . . . . 172 LEU CD1 . 0.287 0.004 4.75E-10 9.20E-12 . . . . . . . . . . 172 LEU CD2 . 0.266 0.004 3.81E-10 6.93E-12 . . . . . . . . . . stop_ save_