data_26620 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Amide/Methyl/Aromatic chemical shift and order parameter of Barnase-dCGAC ; _BMRB_accession_number 26620 _BMRB_flat_file_name bmr26620.str _Entry_type original _Submission_date 2015-07-31 _Accession_date 2015-07-31 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Amide/Methyl Chemical Shifts and Order Parameters of Barnase-dCGAC' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Caro Jose A . 2 Kathleen Valentine G . 3 Wand Joshua . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 164 "13C chemical shifts" 55 "15N chemical shifts" 109 "order parameters" 149 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-06-27 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26619 'Barnase monomer' stop_ _Original_release_date 2015-07-31 save_ ############################# # Citation for this entry # ############################# save_entry_citation _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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Barnase-dCGAC _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Barnase $Barnase dCGAC $DNA_dCGAC 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_Barnase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Barnase _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; AQVINTFDGVADYLQTYHKL PDNYITKSEAQALGWVASKG NLADVAPGKSIGGDIFSNRE GKLPGKSGRTWREADINYTS GFRNSDRILYSSDWLIYKTT DHYQTFTKIR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 GLN 3 3 VAL 4 4 ILE 5 5 ASN 6 6 THR 7 7 PHE 8 8 ASP 9 9 GLY 10 10 VAL 11 11 ALA 12 12 ASP 13 13 TYR 14 14 LEU 15 15 GLN 16 16 THR 17 17 TYR 18 18 HIS 19 19 LYS 20 20 LEU 21 21 PRO 22 22 ASP 23 23 ASN 24 24 TYR 25 25 ILE 26 26 THR 27 27 LYS 28 28 SER 29 29 GLU 30 30 ALA 31 31 GLN 32 32 ALA 33 33 LEU 34 34 GLY 35 35 TRP 36 36 VAL 37 37 ALA 38 38 SER 39 39 LYS 40 40 GLY 41 41 ASN 42 42 LEU 43 43 ALA 44 44 ASP 45 45 VAL 46 46 ALA 47 47 PRO 48 48 GLY 49 49 LYS 50 50 SER 51 51 ILE 52 52 GLY 53 53 GLY 54 54 ASP 55 55 ILE 56 56 PHE 57 57 SER 58 58 ASN 59 59 ARG 60 60 GLU 61 61 GLY 62 62 LYS 63 63 LEU 64 64 PRO 65 65 GLY 66 66 LYS 67 67 SER 68 68 GLY 69 69 ARG 70 70 THR 71 71 TRP 72 72 ARG 73 73 GLU 74 74 ALA 75 75 ASP 76 76 ILE 77 77 ASN 78 78 TYR 79 79 THR 80 80 SER 81 81 GLY 82 82 PHE 83 83 ARG 84 84 ASN 85 85 SER 86 86 ASP 87 87 ARG 88 88 ILE 89 89 LEU 90 90 TYR 91 91 SER 92 92 SER 93 93 ASP 94 94 TRP 95 95 LEU 96 96 ILE 97 97 TYR 98 98 LYS 99 99 THR 100 100 THR 101 101 ASP 102 102 HIS 103 103 TYR 104 104 GLN 105 105 THR 106 106 PHE 107 107 THR 108 108 LYS 109 109 ILE 110 110 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_dCGAC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_dCGAC _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 4 _Mol_residue_sequence ; CGAC ; loop_ _Residue_seq_code _Residue_label 1 DC 2 DG 3 DA 4 DC 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 $Barnase 'Bacillus amyloliquefaciens' 1390 Bacteria . . . $DNA_dCGAC . . . . . . 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 $Barnase 'recombinant technology' . . . . pETDUET $DNA_dCGAC 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '15N, 13C labeled Barnase' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Barnase 0.5 mM '[U-100% 13C; U-100% 15N]' $Barnase 0.5 mM '[65% of U-100% 13C 60% 2H; 35% of U-100% 15N]' $DNA_dCGAC 1.4 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _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_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_methyl_CCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D methyl CCH-TOCSY' _Sample_label $sample_1 save_ save_15N_T1_relaxation_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T1 relaxation' _Sample_label $sample_1 save_ save_15N_T2_relaxation_6 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T2 relaxation' _Sample_label $sample_1 save_ save_15N-1H_NOE_7 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H NOE' _Sample_label $sample_1 save_ save_DZ_(IZCZ_compensated)_relaxation_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'DZ (IZCZ compensated) relaxation' _Sample_label $sample_1 save_ save_DY_(IZCZ_compensated)_relaxation_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'DY (IZCZ compensated) relaxation' _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' 10 . mM pH 6.2 . pH pressure 1 . atm temperature 308.15 . 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 HNCACB' '3D methyl CCH-TOCSY' 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 Barnase _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA CB C 16.818 0.3 . 2 1 1 ALA HB H 1.523 0.02 . 3 3 3 VAL CG1 C 18.421 0.3 . 4 3 3 VAL CG2 C 17.823 0.3 . 5 3 3 VAL H H 8.283 0.02 . 6 3 3 VAL HG1 H 0.779 0.02 . 7 3 3 VAL HG2 H 0.867 0.02 . 8 3 3 VAL N N 122.761 0.2 . 9 4 4 ILE CD1 C 11.177 0.3 . 10 4 4 ILE CG2 C 14.463 0.3 . 11 4 4 ILE H H 7.838 0.02 . 12 4 4 ILE HD1 H 0.883 0.02 . 13 4 4 ILE HG2 H 0.841 0.02 . 14 4 4 ILE N N 126.860 0.2 . 15 5 5 ASN H H 8.076 0.02 . 16 5 5 ASN N N 124.076 0.2 . 17 6 6 THR CG2 C 19.500 0.3 . 18 6 6 THR H H 7.204 0.02 . 19 6 6 THR HG2 H 1.420 0.02 . 20 6 6 THR N N 107.851 0.2 . 21 7 7 PHE H H 8.914 0.02 . 22 7 7 PHE N N 120.559 0.2 . 23 8 8 ASP H H 8.636 0.02 . 24 8 8 ASP N N 114.355 0.2 . 25 9 9 GLY H H 7.919 0.02 . 26 9 9 GLY N N 106.852 0.2 . 27 10 10 VAL CG1 C 19.557 0.3 . 28 10 10 VAL CG2 C 22.468 0.3 . 29 10 10 VAL H H 8.909 0.02 . 30 10 10 VAL HG1 H 0.726 0.02 . 31 10 10 VAL HG2 H 1.184 0.02 . 32 10 10 VAL N N 123.311 0.2 . 33 11 11 ALA CB C 15.669 0.3 . 34 11 11 ALA H H 8.326 0.02 . 35 11 11 ALA HB H 1.598 0.02 . 36 11 11 ALA N N 122.221 0.2 . 37 12 12 ASP H H 8.125 0.02 . 38 12 12 ASP N N 116.422 0.2 . 39 13 13 TYR H H 8.036 0.02 . 40 13 13 TYR N N 124.645 0.2 . 41 14 14 LEU CD1 C 23.988 0.3 . 42 14 14 LEU CD2 C 18.938 0.3 . 43 14 14 LEU H H 9.146 0.02 . 44 14 14 LEU HD1 H 0.452 0.02 . 45 14 14 LEU HD2 H 0.157 0.02 . 46 14 14 LEU N N 120.224 0.2 . 47 15 15 GLN H H 8.062 0.02 . 48 15 15 GLN N N 115.791 0.2 . 49 16 16 THR CG2 C 17.384 0.3 . 50 16 16 THR H H 7.600 0.02 . 51 16 16 THR HG2 H 0.133 0.02 . 52 16 16 THR N N 113.841 0.2 . 53 17 17 TYR H H 8.435 0.02 . 54 17 17 TYR N N 116.747 0.2 . 55 18 18 HIS H H 8.087 0.02 . 56 18 18 HIS N N 114.859 0.2 . 57 19 19 LYS H H 7.427 0.02 . 58 19 19 LYS N N 110.991 0.2 . 59 20 20 LEU CD1 C 23.056 0.3 . 60 20 20 LEU CD2 C 19.993 0.3 . 61 20 20 LEU H H 8.326 0.02 . 62 20 20 LEU HD1 H 0.622 0.02 . 63 20 20 LEU HD2 H 0.121 0.02 . 64 20 20 LEU N N 118.016 0.2 . 65 22 22 ASP H H 8.505 0.02 . 66 22 22 ASP N N 118.531 0.2 . 67 23 23 ASN H H 8.424 0.02 . 68 23 23 ASN N N 112.438 0.2 . 69 24 24 TYR H H 7.368 0.02 . 70 24 24 TYR N N 119.424 0.2 . 71 25 25 ILE CD1 C 11.261 0.3 . 72 25 25 ILE CG2 C 15.144 0.3 . 73 25 25 ILE H H 9.007 0.02 . 74 25 25 ILE HD1 H 0.485 0.02 . 75 25 25 ILE HG2 H 0.804 0.02 . 76 25 25 ILE N N 118.308 0.2 . 77 26 26 THR CG2 C 19.432 0.3 . 78 26 26 THR H H 8.586 0.02 . 79 26 26 THR HG2 H 1.386 0.02 . 80 26 26 THR N N 113.192 0.2 . 81 27 27 LYS H H 10.098 0.02 . 82 27 27 LYS N N 121.312 0.2 . 83 28 28 SER H H 9.133 0.02 . 84 28 28 SER N N 114.226 0.2 . 85 29 29 GLU H H 7.666 0.02 . 86 29 29 GLU N N 124.601 0.2 . 87 30 30 ALA CB C 15.483 0.3 . 88 30 30 ALA H H 8.812 0.02 . 89 30 30 ALA HB H 1.229 0.02 . 90 30 30 ALA N N 122.446 0.2 . 91 31 31 GLN H H 9.297 0.02 . 92 31 31 GLN N N 120.521 0.2 . 93 32 32 ALA CB C 15.228 0.3 . 94 32 32 ALA H H 7.922 0.02 . 95 32 32 ALA HB H 1.642 0.02 . 96 32 32 ALA N N 123.698 0.2 . 97 33 33 LEU CD1 C 23.335 0.3 . 98 33 33 LEU CD2 C 19.840 0.3 . 99 33 33 LEU H H 7.406 0.02 . 100 33 33 LEU HD1 H 0.863 0.02 . 101 33 33 LEU HD2 H 0.960 0.02 . 102 33 33 LEU N N 117.013 0.2 . 103 34 34 GLY H H 7.772 0.02 . 104 34 34 GLY N N 104.034 0.2 . 105 35 35 TRP H H 8.311 0.02 . 106 35 35 TRP HE1 H 10.105 0.02 . 107 35 35 TRP N N 123.514 0.2 . 108 35 35 TRP NE1 N 129.603 0.2 . 109 36 36 VAL CG1 C 18.541 0.3 . 110 36 36 VAL CG2 C 17.823 0.3 . 111 36 36 VAL H H 8.816 0.02 . 112 36 36 VAL HG1 H 0.850 0.02 . 113 36 36 VAL HG2 H 0.867 0.02 . 114 36 36 VAL N N 133.950 0.2 . 115 37 37 ALA CB C 15.646 0.3 . 116 37 37 ALA H H 7.874 0.02 . 117 37 37 ALA HB H 1.288 0.02 . 118 37 37 ALA N N 130.837 0.2 . 119 38 38 SER H H 8.355 0.02 . 120 38 38 SER N N 110.615 0.2 . 121 39 39 LYS H H 7.864 0.02 . 122 39 39 LYS N N 119.860 0.2 . 123 40 40 GLY H H 7.757 0.02 . 124 40 40 GLY N N 107.827 0.2 . 125 41 41 ASN H H 7.459 0.02 . 126 41 41 ASN N N 114.597 0.2 . 127 42 42 LEU CD1 C 20.062 0.3 . 128 42 42 LEU CD2 C 24.070 0.3 . 129 42 42 LEU H H 8.154 0.02 . 130 42 42 LEU HD1 H 0.195 0.02 . 131 42 42 LEU HD2 H 0.119 0.02 . 132 42 42 LEU N N 122.685 0.2 . 133 43 43 ALA CB C 15.745 0.3 . 134 43 43 ALA H H 8.125 0.02 . 135 43 43 ALA HB H 1.581 0.02 . 136 43 43 ALA N N 116.422 0.2 . 137 44 44 ASP H H 7.319 0.02 . 138 44 44 ASP N N 114.895 0.2 . 139 45 45 VAL CG1 C 19.397 0.3 . 140 45 45 VAL CG2 C 14.984 0.3 . 141 45 45 VAL H H 7.222 0.02 . 142 45 45 VAL HG1 H 0.923 0.02 . 143 45 45 VAL HG2 H 0.899 0.02 . 144 45 45 VAL N N 110.419 0.2 . 145 46 46 ALA CB C 15.586 0.3 . 146 46 46 ALA H H 8.434 0.02 . 147 46 46 ALA HB H 1.051 0.02 . 148 46 46 ALA N N 125.644 0.2 . 149 48 48 GLY H H 8.626 0.02 . 150 48 48 GLY N N 112.208 0.2 . 151 49 49 LYS H H 7.864 0.02 . 152 49 49 LYS N N 119.860 0.2 . 153 50 50 SER H H 8.121 0.02 . 154 50 50 SER N N 113.761 0.2 . 155 51 51 ILE CD1 C 7.448 0.3 . 156 51 51 ILE CG2 C 16.582 0.3 . 157 51 51 ILE H H 8.596 0.02 . 158 51 51 ILE HD1 H -0.389 0.02 . 159 51 51 ILE HG2 H 0.840 0.02 . 160 51 51 ILE N N 123.968 0.2 . 161 52 52 GLY H H 9.236 0.02 . 162 52 52 GLY N N 114.216 0.2 . 163 53 53 GLY H H 9.616 0.02 . 164 53 53 GLY N N 107.220 0.2 . 165 54 54 ASP H H 8.635 0.02 . 166 54 54 ASP N N 122.004 0.2 . 167 55 55 ILE CD1 C 9.123 0.3 . 168 55 55 ILE CG2 C 14.210 0.3 . 169 55 55 ILE H H 8.263 0.02 . 170 55 55 ILE HD1 H 0.908 0.02 . 171 55 55 ILE HG2 H 0.895 0.02 . 172 55 55 ILE N N 118.445 0.2 . 173 56 56 PHE H H 8.941 0.02 . 174 56 56 PHE N N 131.687 0.2 . 175 58 58 ASN H H 6.383 0.02 . 176 58 58 ASN N N 118.809 0.2 . 177 59 59 ARG H H 7.864 0.02 . 178 59 59 ARG N N 119.860 0.2 . 179 60 60 GLU H H 8.572 0.02 . 180 60 60 GLU N N 116.216 0.2 . 181 61 61 GLY H H 7.465 0.02 . 182 61 61 GLY N N 106.929 0.2 . 183 62 62 LYS H H 8.189 0.02 . 184 62 62 LYS N N 117.807 0.2 . 185 63 63 LEU CD1 C 21.496 0.3 . 186 63 63 LEU CD2 C 18.546 0.3 . 187 63 63 LEU H H 7.477 0.02 . 188 63 63 LEU HD1 H -1.164 0.02 . 189 63 63 LEU HD2 H -1.172 0.02 . 190 63 63 LEU N N 119.080 0.2 . 191 65 65 GLY H H 8.658 0.02 . 192 65 65 GLY N N 114.860 0.2 . 193 66 66 LYS H H 8.214 0.02 . 194 66 66 LYS N N 121.023 0.2 . 195 68 68 GLY H H 8.798 0.02 . 196 68 68 GLY N N 115.332 0.2 . 197 69 69 ARG H H 8.044 0.02 . 198 69 69 ARG HE H 8.435 0.02 . 199 69 69 ARG N N 121.926 0.2 . 200 69 69 ARG NE N 116.747 0.2 . 201 70 70 THR CG2 C 18.801 0.3 . 202 70 70 THR H H 8.154 0.02 . 203 70 70 THR HG2 H 1.185 0.02 . 204 70 70 THR N N 122.685 0.2 . 205 71 71 TRP H H 9.130 0.02 . 206 71 71 TRP HE1 H 8.828 0.02 . 207 71 71 TRP N N 124.606 0.2 . 208 71 71 TRP NE1 N 125.738 0.2 . 209 72 72 ARG H H 8.506 0.02 . 210 72 72 ARG N N 121.641 0.2 . 211 73 73 GLU H H 8.177 0.02 . 212 73 73 GLU N N 114.219 0.2 . 213 74 74 ALA CB C 19.997 0.3 . 214 74 74 ALA H H 9.109 0.02 . 215 74 74 ALA HB H 1.251 0.02 . 216 74 74 ALA N N 120.486 0.2 . 217 75 75 ASP H H 9.519 0.02 . 218 75 75 ASP N N 123.587 0.2 . 219 76 76 ILE CD1 C 5.710 0.3 . 220 76 76 ILE CG2 C 12.420 0.3 . 221 76 76 ILE H H 7.721 0.02 . 222 76 76 ILE HD1 H 0.332 0.02 . 223 76 76 ILE HG2 H -0.271 0.02 . 224 76 76 ILE N N 126.564 0.2 . 225 77 77 ASN H H 8.700 0.02 . 226 77 77 ASN N N 115.780 0.2 . 227 78 78 TYR H H 8.888 0.02 . 228 78 78 TYR N N 121.807 0.2 . 229 79 79 THR CG2 C 19.283 0.3 . 230 79 79 THR H H 7.961 0.02 . 231 79 79 THR HG2 H 1.031 0.02 . 232 79 79 THR N N 120.149 0.2 . 233 80 80 SER H H 7.255 0.02 . 234 80 80 SER N N 113.412 0.2 . 235 81 81 GLY H H 8.801 0.02 . 236 81 81 GLY N N 108.266 0.2 . 237 82 82 PHE H H 8.665 0.02 . 238 82 82 PHE N N 122.351 0.2 . 239 83 83 ARG H H 8.266 0.02 . 240 83 83 ARG HE H 9.736 0.02 . 241 83 83 ARG N N 120.035 0.2 . 242 83 83 ARG NE N 118.183 0.2 . 243 84 84 ASN H H 8.823 0.02 . 244 84 84 ASN N N 120.339 0.2 . 245 85 85 SER H H 8.331 0.02 . 246 85 85 SER N N 113.064 0.2 . 247 86 86 ASP H H 7.723 0.02 . 248 86 86 ASP N N 123.165 0.2 . 249 87 87 ARG H H 9.384 0.02 . 250 87 87 ARG HE H 7.047 0.02 . 251 87 87 ARG N N 124.161 0.2 . 252 87 87 ARG NE N 121.010 0.2 . 253 88 88 ILE CD1 C 12.707 0.3 . 254 88 88 ILE CG2 C 14.859 0.3 . 255 88 88 ILE H H 9.396 0.02 . 256 88 88 ILE HD1 H 1.116 0.02 . 257 88 88 ILE HG2 H 1.099 0.02 . 258 88 88 ILE N N 123.595 0.2 . 259 89 89 LEU CD1 C 21.512 0.3 . 260 89 89 LEU CD2 C 21.304 0.3 . 261 89 89 LEU H H 9.423 0.02 . 262 89 89 LEU HD1 H 0.298 0.02 . 263 89 89 LEU HD2 H 0.609 0.02 . 264 89 89 LEU N N 131.149 0.2 . 265 90 90 TYR H H 9.207 0.02 . 266 90 90 TYR N N 118.540 0.2 . 267 91 91 SER H H 8.763 0.02 . 268 91 91 SER N N 121.178 0.2 . 269 92 92 SER H H 8.121 0.02 . 270 92 92 SER N N 113.761 0.2 . 271 93 93 ASP H H 7.970 0.02 . 272 93 93 ASP N N 115.420 0.2 . 273 94 94 TRP H H 7.157 0.02 . 274 94 94 TRP HE1 H 9.595 0.02 . 275 94 94 TRP N N 115.715 0.2 . 276 94 94 TRP NE1 N 128.011 0.2 . 277 95 95 LEU CD1 C 22.503 0.3 . 278 95 95 LEU CD2 C 21.249 0.3 . 279 95 95 LEU H H 8.116 0.02 . 280 95 95 LEU HD1 H 0.946 0.02 . 281 95 95 LEU HD2 H 1.041 0.02 . 282 95 95 LEU N N 119.832 0.2 . 283 96 96 ILE CD1 C 11.496 0.3 . 284 96 96 ILE CG2 C 16.257 0.3 . 285 96 96 ILE H H 8.740 0.02 . 286 96 96 ILE HD1 H 1.056 0.02 . 287 96 96 ILE HG2 H 1.150 0.02 . 288 96 96 ILE N N 118.950 0.2 . 289 97 97 TYR H H 10.261 0.02 . 290 97 97 TYR N N 129.351 0.2 . 291 98 98 LYS H H 9.494 0.02 . 292 98 98 LYS N N 116.928 0.2 . 293 99 99 THR CG2 C 16.582 0.3 . 294 99 99 THR H H 8.749 0.02 . 295 99 99 THR HG2 H 0.840 0.02 . 296 99 99 THR N N 116.248 0.2 . 297 100 100 THR CG2 C 19.224 0.3 . 298 100 100 THR H H 9.013 0.02 . 299 100 100 THR HG2 H 1.126 0.02 . 300 100 100 THR N N 117.344 0.2 . 301 101 101 ASP H H 8.346 0.02 . 302 101 101 ASP N N 123.489 0.2 . 303 102 102 HIS H H 8.719 0.02 . 304 102 102 HIS N N 117.606 0.2 . 305 103 103 TYR H H 7.290 0.02 . 306 103 103 TYR N N 107.291 0.2 . 307 104 104 GLN H H 7.279 0.02 . 308 104 104 GLN N N 120.239 0.2 . 309 105 105 THR CG2 C 19.326 0.3 . 310 105 105 THR H H 9.763 0.02 . 311 105 105 THR HG2 H 1.157 0.02 . 312 105 105 THR N N 114.774 0.2 . 313 106 106 PHE H H 8.596 0.02 . 314 106 106 PHE N N 117.970 0.2 . 315 107 107 THR CG2 C 19.531 0.3 . 316 107 107 THR H H 9.012 0.02 . 317 107 107 THR HG2 H 1.174 0.02 . 318 107 107 THR N N 116.334 0.2 . 319 108 108 LYS H H 8.963 0.02 . 320 108 108 LYS N N 130.611 0.2 . 321 109 109 ILE CD1 C 11.288 0.3 . 322 109 109 ILE CG2 C 15.144 0.3 . 323 109 109 ILE H H 8.907 0.02 . 324 109 109 ILE HD1 H 0.858 0.02 . 325 109 109 ILE HG2 H 0.804 0.02 . 326 109 109 ILE N N 122.462 0.2 . 327 110 110 ARG H H 8.165 0.02 . 328 110 110 ARG N N 127.435 0.2 . stop_ save_ save_order_parameter_list_1 _Saveframe_category S2_parameters _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name Barnase _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 1 ALA CB . 0.094 0.008 24.54 0.50 . . . . . . . . . . 3 VAL CG1 . 0.299 0.009 51.44 0.51 . . . . . . . . . . 3 VAL CG2 . 0.298 0.004 42.99 0.25 . . . . . . . . . . 3 VAL N . 0.437 0.006 77.49 2.42 . . . . . . . . . . 4 ILE CD1 . 0.493 0.011 20.34 0.55 . . . . . . . . . . 4 ILE CG2 . 0.761 0.015 15.40 0.53 . . . . . . . . . . 4 ILE N . 0.669 0.005 69.30 4.25 . . . . . . . . . . 5 ASN N . 0.798 0.009 9.31 8.02 . . . . . . . . . . 6 THR CG2 . 0.949 0.018 27.51 0.68 . . . . . . . . . . 6 THR N . 0.850 0.008 19.82 10.12 . . . . . . . . . . 7 PHE N . 0.888 0.006 2.12 4.55 . . . . . . . . . . 8 ASP N . 0.857 0.005 5.59 6.07 . . . . . . . . . . 9 GLY N . 0.877 0.012 0.23 1.63 . . . . . . . . . . 10 VAL CG2 . 0.889 0.009 41.56 0.66 . . . . . . . . . . 10 VAL N . 0.959 0.008 41.73 133.38 . . . . . . . . . . 11 ALA CB . 0.871 0.024 62.06 0.99 . . . . . . . . . . 11 ALA N . 0.908 0.006 3.80 7.12 . . . . . . . . . . 13 TYR N . 0.954 0.007 1.98 6.33 . . . . . . . . . . 14 LEU CD1 . 0.725 0.038 94.45 4.61 . . . . . . . . . . 14 LEU CD2 . 0.665 0.020 0.39 0.74 . . . . . . . . . . 14 LEU N . 0.933 0.006 4.32 9.85 . . . . . . . . . . 15 GLN N . 0.914 0.005 0.00 0.00 . . . . . . . . . . 16 THR CG2 . 0.798 0.015 52.15 1.24 . . . . . . . . . . 16 THR N . 0.808 0.007 12.81 6.71 . . . . . . . . . . 18 HIS N . 0.883 0.009 26.44 14.32 . . . . . . . . . . 19 LYS N . 0.914 0.009 0.32 2.01 . . . . . . . . . . 20 LEU CD1 . 0.743 0.080 65.22 8.69 . . . . . . . . . . 20 LEU CD2 . 0.694 0.028 95.04 3.65 . . . . . . . . . . 20 LEU N . 0.872 0.006 46.19 13.28 . . . . . . . . . . 22 ASP N . 0.841 0.006 4.13 5.93 . . . . . . . . . . 23 ASN N . 0.806 0.009 10.97 7.15 . . . . . . . . . . 24 TYR N . 0.852 0.007 0.00 0.00 . . . . . . . . . . 25 ILE CD1 . 0.831 0.016 22.56 1.10 . . . . . . . . . . 25 ILE CG2 . 0.741 0.015 39.42 0.70 . . . . . . . . . . 25 ILE N . 0.877 0.007 1.73 5.01 . . . . . . . . . . 26 THR CG2 . 0.974 0.021 23.97 0.69 . . . . . . . . . . 26 THR N . 0.857 0.009 19.88 10.91 . . . . . . . . . . 27 LYS N . 0.836 0.011 0.01 0.13 . . . . . . . . . . 28 SER N . 0.831 0.032 6.68 10.94 . . . . . . . . . . 29 GLU N . 0.887 0.010 0.06 0.62 . . . . . . . . . . 30 ALA CB . 0.933 0.026 57.61 1.75 . . . . . . . . . . 30 ALA N . 0.886 0.007 1.57 4.40 . . . . . . . . . . 31 GLN N . 0.897 0.004 0.31 1.66 . . . . . . . . . . 32 ALA CB . 0.889 0.011 22.89 0.53 . . . . . . . . . . 32 ALA N . 0.924 0.005 0.89 3.42 . . . . . . . . . . 33 LEU CD1 . 0.650 0.022 45.87 1.61 . . . . . . . . . . 33 LEU CD2 . 0.602 0.019 23.54 0.76 . . . . . . . . . . 33 LEU N . 0.880 0.005 0.00 0.04 . . . . . . . . . . 34 GLY N . 0.861 0.005 1.80 4.67 . . . . . . . . . . 35 TRP N . 0.913 0.008 4.65 9.90 . . . . . . . . . . 36 VAL CG1 . 0.724 0.008 35.11 0.67 . . . . . . . . . . 36 VAL CG2 . 0.680 0.018 40.42 0.60 . . . . . . . . . . 36 VAL N . 0.906 0.010 40.97 21.93 . . . . . . . . . . 37 ALA CB . 0.896 0.031 47.20 1.55 . . . . . . . . . . 37 ALA N . 0.906 0.022 2.11 8.48 . . . . . . . . . . 38 SER N . 0.883 0.025 3.20 23.97 . . . . . . . . . . 39 LYS N . 0.904 0.013 0.10 1.15 . . . . . . . . . . 40 GLY N . 0.814 0.025 11.64 10.06 . . . . . . . . . . 41 ASN N . 0.851 0.010 3.88 6.65 . . . . . . . . . . 42 LEU CD1 . 0.662 0.015 48.18 1.09 . . . . . . . . . . 42 LEU CD2 . 0.751 0.052 45.40 4.76 . . . . . . . . . . 43 ALA CB . 0.809 0.014 32.32 0.61 . . . . . . . . . . 44 ASP N . 0.826 0.005 22.94 9.73 . . . . . . . . . . 45 VAL CG1 . 0.799 0.017 28.85 0.55 . . . . . . . . . . 45 VAL CG2 . 0.764 0.016 14.73 0.86 . . . . . . . . . . 45 VAL N . 0.816 0.009 0.11 0.91 . . . . . . . . . . 46 ALA CB . 0.925 0.024 51.37 0.71 . . . . . . . . . . 46 ALA N . 0.846 0.007 0.06 0.72 . . . . . . . . . . 48 GLY N . 0.760 0.009 25.14 6.51 . . . . . . . . . . 49 LYS N . 0.895 0.010 1.60 4.99 . . . . . . . . . . 50 SER N . 0.912 0.008 59.28 29.19 . . . . . . . . . . 51 ILE CD1 . 0.295 0.007 24.00 0.75 . . . . . . . . . . 51 ILE CG2 . 0.789 0.047 48.60 1.72 . . . . . . . . . . 51 ILE N . 0.841 0.011 0.30 1.81 . . . . . . . . . . 52 GLY N . 0.860 0.007 42.13 14.23 . . . . . . . . . . 53 GLY N . 0.875 0.019 0.94 5.52 . . . . . . . . . . 54 ASP N . 0.938 0.026 5.58 24.34 . . . . . . . . . . 55 ILE CD1 . 0.222 0.007 26.75 0.50 . . . . . . . . . . 55 ILE CG2 . 0.661 0.016 72.10 1.23 . . . . . . . . . . 55 ILE N . 0.859 0.007 0.09 0.69 . . . . . . . . . . 56 PHE N . 1.000 0.000 167.93 178.78 . . . . . . . . . . 58 ASN N . 1.000 0.000 426.02 144.85 . . . . . . . . . . 61 GLY N . 0.860 0.013 0.06 0.59 . . . . . . . . . . 62 LYS N . 0.899 0.012 0.06 0.78 . . . . . . . . . . 63 LEU CD1 . 0.637 0.051 42.56 3.93 . . . . . . . . . . 63 LEU CD2 . 0.606 0.030 50.69 2.58 . . . . . . . . . . 63 LEU N . 0.864 0.009 0.04 0.67 . . . . . . . . . . 65 GLY N . 0.758 0.010 10.97 6.40 . . . . . . . . . . 66 LYS N . 0.721 0.010 14.58 5.54 . . . . . . . . . . 69 ARG N . 0.818 0.008 1.81 3.80 . . . . . . . . . . 70 THR CG2 . 0.477 0.013 70.96 0.91 . . . . . . . . . . 71 TRP N . 0.814 0.009 6.54 8.24 . . . . . . . . . . 72 ARG N . 0.873 0.013 17.72 16.60 . . . . . . . . . . 73 GLU N . 0.942 0.025 1.25 6.94 . . . . . . . . . . 74 ALA CB . 0.900 0.028 21.01 1.15 . . . . . . . . . . 74 ALA N . 0.795 0.009 13.37 8.73 . . . . . . . . . . 75 ASP N . 0.858 0.011 0.37 1.93 . . . . . . . . . . 76 ILE CD1 . 0.775 0.016 4.63 0.73 . . . . . . . . . . 76 ILE CG2 . 0.709 0.014 34.19 1.19 . . . . . . . . . . 76 ILE N . 0.876 0.014 5.39 9.62 . . . . . . . . . . 77 ASN N . 0.855 0.014 0.06 0.71 . . . . . . . . . . 78 TYR N . 0.885 0.025 20.70 21.61 . . . . . . . . . . 79 THR CG2 . 0.540 0.016 54.07 0.71 . . . . . . . . . . 79 THR N . 0.758 0.009 0.23 1.10 . . . . . . . . . . 80 SER N . 0.725 0.008 11.95 3.88 . . . . . . . . . . 81 GLY N . 0.794 0.012 0.04 0.50 . . . . . . . . . . 82 PHE N . 0.834 0.012 1.99 4.89 . . . . . . . . . . 83 ARG N . 0.459 0.028 1.67 2.99 . . . . . . . . . . 84 ASN N . 1.000 0.000 445.05 5.87 . . . . . . . . . . 85 SER N . 0.900 0.013 30.53 30.85 . . . . . . . . . . 86 ASP N . 0.889 0.021 0.61 2.91 . . . . . . . . . . 87 ARG N . 1.000 0.003 66.30 151.98 . . . . . . . . . . 88 ILE CD1 . 0.602 0.017 14.56 0.72 . . . . . . . . . . 88 ILE CG2 . 0.469 0.009 37.88 0.61 . . . . . . . . . . 88 ILE N . 0.900 0.011 0.04 0.60 . . . . . . . . . . 89 LEU CD1 . 0.605 0.009 32.49 1.27 . . . . . . . . . . 89 LEU CD2 . 0.649 0.037 140.52 3.03 . . . . . . . . . . 89 LEU N . 0.911 0.010 10.20 14.99 . . . . . . . . . . 90 TYR N . 0.997 0.006 49.64 111.33 . . . . . . . . . . 91 SER N . 0.900 0.009 1.56 4.95 . . . . . . . . . . 92 SER N . 0.753 0.005 24.30 7.11 . . . . . . . . . . 93 ASP N . 0.884 0.010 0.09 1.31 . . . . . . . . . . 94 TRP N . 0.915 0.008 0.00 0.00 . . . . . . . . . . 95 LEU CD1 . 0.338 0.011 86.87 1.02 . . . . . . . . . . 95 LEU CD2 . 0.344 0.008 23.73 0.45 . . . . . . . . . . 95 LEU N . 0.883 0.005 4.05 6.92 . . . . . . . . . . 96 ILE CD1 . 0.401 0.017 30.63 0.67 . . . . . . . . . . 96 ILE CG2 . 0.894 0.024 18.55 0.90 . . . . . . . . . . 96 ILE N . 0.825 0.008 15.30 10.52 . . . . . . . . . . 97 TYR N . 0.922 0.013 5.68 12.54 . . . . . . . . . . 98 LYS N . 0.832 0.023 8.60 10.25 . . . . . . . . . . 99 THR CG2 . 0.979 0.040 91.08 4.90 . . . . . . . . . . 99 THR N . 0.942 0.009 13.11 22.15 . . . . . . . . . . 100 THR CG2 . 0.802 0.025 35.34 1.22 . . . . . . . . . . 100 THR N . 0.818 0.022 2.88 5.41 . . . . . . . . . . 101 ASP N . 0.905 0.008 0.00 0.00 . . . . . . . . . . 102 HIS N . 0.949 0.006 1.37 6.75 . . . . . . . . . . 103 TYR N . 0.873 0.013 0.15 1.48 . . . . . . . . . . 104 GLN N . 0.922 0.008 0.17 1.69 . . . . . . . . . . 105 THR CG2 . 0.745 0.015 46.61 0.82 . . . . . . . . . . 105 THR N . 0.868 0.008 3.76 7.24 . . . . . . . . . . 106 PHE N . 0.820 0.007 1.64 3.74 . . . . . . . . . . 107 THR CG2 . 0.516 0.014 63.80 0.90 . . . . . . . . . . 107 THR N . 0.798 0.009 12.68 8.63 . . . . . . . . . . 108 LYS N . 0.840 0.011 17.24 11.53 . . . . . . . . . . 109 ILE CD1 . 0.687 0.014 14.11 0.65 . . . . . . . . . . 109 ILE CG2 . 0.609 0.009 36.90 0.66 . . . . . . . . . . 109 ILE N . 0.858 0.015 112.62 114.74 . . . . . . . . . . 110 ARG N . 0.786 0.007 35.22 7.17 . . . . . . . . . . stop_ save_