data_26619 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Amide/Methyl/Aromatic Chemical Shifts and Order Parameters of Free Barnase ; _BMRB_accession_number 26619 _BMRB_flat_file_name bmr26619.str _Entry_type original _Submission_date 2015-07-30 _Accession_date 2015-07-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Amide/Methyl Chemical Shifts and Order Parameters of Free Barnase' 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" 161 "13C chemical shifts" 264 "15N chemical shifts" 106 "order parameters" 157 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-06-27 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26620 'Barnase dCGAC' 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 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Barnase monomer' $Barnase 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_ #################### # 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 . Bacillus amyloliquefaciens 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' . Escherichia coli . pETDUET 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-13C; U-15N; U-2H]' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 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_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _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 CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D 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 monomer' _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 CA C 49.184 0.02 . 2 1 1 ALA CB C 16.877 0.02 . 3 1 1 ALA HB H 1.515 0.02 . 4 2 2 GLN CA C 53.248 0.02 . 5 2 2 GLN CB C 27.215 0.02 . 6 3 3 VAL CA C 59.633 0.02 . 7 3 3 VAL CB C 30.537 0.02 . 8 3 3 VAL CG1 C 18.488 0.02 . 9 3 3 VAL CG2 C 17.955 0.02 . 10 3 3 VAL H H 8.295 0.02 . 11 3 3 VAL HG1 H 0.763 0.02 . 12 3 3 VAL HG2 H 0.842 0.02 . 13 3 3 VAL N N 122.406 0.02 . 14 4 4 ILE CA C 58.206 0.02 . 15 4 4 ILE CB C 35.463 0.02 . 16 4 4 ILE CD1 C 11.197 0.02 . 17 4 4 ILE CG1 C 24.190 0.02 . 18 4 4 ILE CG2 C 14.437 0.02 . 19 4 4 ILE H H 7.859 0.02 . 20 4 4 ILE HD1 H 0.880 0.02 . 21 4 4 ILE HG2 H 0.830 0.02 . 22 4 4 ILE N N 126.548 0.02 . 23 5 5 ASN CA C 50.043 0.02 . 24 5 5 ASN CB C 36.049 0.02 . 25 5 5 ASN H H 8.090 0.02 . 26 5 5 ASN N N 123.655 0.02 . 27 6 6 THR CA C 56.436 0.02 . 28 6 6 THR CB C 69.389 0.02 . 29 6 6 THR CG2 C 19.621 0.02 . 30 6 6 THR H H 7.212 0.02 . 31 6 6 THR HG2 H 1.420 0.02 . 32 6 6 THR N N 107.547 0.02 . 33 7 7 PHE CA C 61.844 0.02 . 34 7 7 PHE CB C 36.700 0.02 . 35 7 7 PHE H H 8.959 0.02 . 36 7 7 PHE N N 120.217 0.02 . 37 8 8 ASP CA C 54.970 0.02 . 38 8 8 ASP CB C 38.385 0.02 . 39 8 8 ASP H H 8.660 0.02 . 40 8 8 ASP N N 113.991 0.02 . 41 9 9 GLY CA C 44.370 0.02 . 42 9 9 GLY H H 7.940 0.02 . 43 9 9 GLY N N 106.479 0.02 . 44 10 10 VAL CA C 64.831 0.02 . 45 10 10 VAL CB C 28.608 0.02 . 46 10 10 VAL CG1 C 22.619 0.02 . 47 10 10 VAL CG2 C 19.613 0.02 . 48 10 10 VAL H H 8.928 0.02 . 49 10 10 VAL HG1 H 1.168 0.02 . 50 10 10 VAL HG2 H 0.714 0.02 . 51 10 10 VAL N N 122.882 0.02 . 52 11 11 ALA CA C 53.886 0.02 . 53 11 11 ALA CB C 15.590 0.02 . 54 11 11 ALA H H 8.340 0.02 . 55 11 11 ALA HB H 1.599 0.02 . 56 11 11 ALA N N 121.848 0.02 . 57 12 12 ASP CA C 54.789 0.02 . 58 12 12 ASP CB C 37.579 0.02 . 59 12 12 ASP H H 8.173 0.02 . 60 12 12 ASP N N 115.989 0.02 . 61 13 13 TYR CA C 59.934 0.02 . 62 13 13 TYR CB C 37.085 0.02 . 63 13 13 TYR H H 8.078 0.02 . 64 13 13 TYR N N 124.390 0.02 . 65 14 14 LEU CA C 56.014 0.02 . 66 14 14 LEU CB C 40.947 0.02 . 67 14 14 LEU CD1 C 24.147 0.02 . 68 14 14 LEU CD2 C 19.042 0.02 . 69 14 14 LEU H H 9.158 0.02 . 70 14 14 LEU HD1 H 0.430 0.02 . 71 14 14 LEU HD2 H 0.160 0.02 . 72 14 14 LEU N N 119.841 0.02 . 73 15 15 GLN CA C 56.856 0.02 . 74 15 15 GLN CB C 26.757 0.02 . 75 15 15 GLN H H 8.066 0.02 . 76 15 15 GLN N N 115.292 0.02 . 77 16 16 THR CA C 63.064 0.02 . 78 16 16 THR CB C 66.746 0.02 . 79 16 16 THR CG2 C 17.449 0.02 . 80 16 16 THR H H 7.631 0.02 . 81 16 16 THR HG2 H 0.130 0.02 . 82 16 16 THR N N 113.470 0.02 . 83 17 17 TYR CA C 55.938 0.02 . 84 17 17 TYR CB C 36.259 0.02 . 85 17 17 TYR H H 8.458 0.02 . 86 17 17 TYR N N 116.418 0.02 . 87 18 18 HIS CA C 52.116 0.02 . 88 18 18 HIS CB C 22.428 0.02 . 89 18 18 HIS H H 8.099 0.02 . 90 18 18 HIS N N 114.435 0.02 . 91 19 19 LYS CA C 52.321 0.02 . 92 19 19 LYS CB C 31.376 0.02 . 93 19 19 LYS H H 7.472 0.02 . 94 19 19 LYS N N 110.750 0.02 . 95 20 20 LEU CA C 50.514 0.02 . 96 20 20 LEU CB C 38.703 0.02 . 97 20 20 LEU CD1 C 23.282 0.02 . 98 20 20 LEU CD2 C 20.082 0.02 . 99 20 20 LEU H H 8.348 0.02 . 100 20 20 LEU HD1 H 0.611 0.02 . 101 20 20 LEU HD2 H 0.132 0.02 . 102 20 20 LEU N N 117.532 0.02 . 103 21 21 PRO CA C 60.390 0.02 . 104 21 21 PRO CB C 29.222 0.02 . 105 22 22 ASP CA C 53.860 0.02 . 106 22 22 ASP CB C 37.882 0.02 . 107 22 22 ASP H H 8.508 0.02 . 108 22 22 ASP N N 118.102 0.02 . 109 23 23 ASN CA C 51.196 0.02 . 110 23 23 ASN CB C 33.979 0.02 . 111 23 23 ASN H H 8.417 0.02 . 112 23 23 ASN N N 112.029 0.02 . 113 24 24 TYR CA C 56.402 0.02 . 114 24 24 TYR CB C 38.744 0.02 . 115 24 24 TYR H H 7.343 0.02 . 116 24 24 TYR N N 119.036 0.02 . 117 25 25 ILE CA C 56.868 0.02 . 118 25 25 ILE CB C 39.129 0.02 . 119 25 25 ILE CD1 C 11.220 0.02 . 120 25 25 ILE CG1 C 22.496 0.02 . 121 25 25 ILE CG2 C 14.932 0.02 . 122 25 25 ILE H H 9.031 0.02 . 123 25 25 ILE HD1 H 0.482 0.02 . 124 25 25 ILE HG2 H 0.769 0.02 . 125 25 25 ILE N N 118.157 0.02 . 126 26 26 THR CA C 59.156 0.02 . 127 26 26 THR CB C 68.792 0.02 . 128 26 26 THR CG2 C 19.523 0.02 . 129 26 26 THR H H 8.557 0.02 . 130 26 26 THR HG2 H 1.361 0.02 . 131 26 26 THR N N 113.076 0.02 . 132 27 27 LYS CA C 59.127 0.02 . 133 27 27 LYS CB C 29.477 0.02 . 134 27 27 LYS H H 10.126 0.02 . 135 27 27 LYS N N 121.117 0.02 . 136 28 28 SER CA C 59.163 0.02 . 137 28 28 SER CB C 60.445 0.02 . 138 28 28 SER H H 9.084 0.02 . 139 28 28 SER N N 113.660 0.02 . 140 29 29 GLU CA C 56.715 0.02 . 141 29 29 GLU CB C 27.548 0.02 . 142 29 29 GLU H H 7.691 0.02 . 143 29 29 GLU N N 124.298 0.02 . 144 30 30 ALA CA C 52.932 0.02 . 145 30 30 ALA CB C 15.278 0.02 . 146 30 30 ALA H H 8.748 0.02 . 147 30 30 ALA HB H 1.177 0.02 . 148 30 30 ALA N N 121.893 0.02 . 149 31 31 GLN CA C 57.207 0.02 . 150 31 31 GLN CB C 26.224 0.02 . 151 31 31 GLN H H 9.280 0.02 . 152 31 31 GLN N N 119.930 0.02 . 153 32 32 ALA CA C 52.378 0.02 . 154 32 32 ALA CB C 15.249 0.02 . 155 32 32 ALA H H 7.944 0.02 . 156 32 32 ALA HB H 1.628 0.02 . 157 32 32 ALA N N 123.420 0.02 . 158 33 33 LEU CA C 52.594 0.02 . 159 33 33 LEU CB C 40.022 0.02 . 160 33 33 LEU CD1 C 23.539 0.02 . 161 33 33 LEU CD2 C 19.895 0.02 . 162 33 33 LEU H H 7.418 0.02 . 163 33 33 LEU HD1 H 0.853 0.02 . 164 33 33 LEU HD2 H 0.954 0.02 . 165 33 33 LEU N N 116.620 0.02 . 166 34 34 GLY CA C 41.942 0.02 . 167 34 34 GLY H H 7.787 0.02 . 168 34 34 GLY N N 103.648 0.02 . 169 35 35 TRP CA C 54.992 0.02 . 170 35 35 TRP CB C 25.784 0.02 . 171 35 35 TRP H H 8.309 0.02 . 172 35 35 TRP HE1 H 9.973 0.02 . 173 35 35 TRP N N 122.964 0.02 . 174 35 35 TRP NE1 N 128.664 0.02 . 175 36 36 VAL CA C 58.475 0.02 . 176 36 36 VAL CB C 31.593 0.02 . 177 36 36 VAL CG1 C 18.771 0.02 . 178 36 36 VAL CG2 C 17.955 0.02 . 179 36 36 VAL H H 8.730 0.02 . 180 36 36 VAL HG1 H 0.842 0.02 . 181 36 36 VAL HG2 H 0.861 0.02 . 182 36 36 VAL N N 132.781 0.02 . 183 37 37 ALA CA C 53.096 0.02 . 184 37 37 ALA CB C 15.716 0.02 . 185 37 37 ALA H H 7.919 0.02 . 186 37 37 ALA HB H 1.215 0.02 . 187 37 37 ALA N N 130.295 0.02 . 188 38 38 SER CA C 57.839 0.02 . 189 38 38 SER CB C 59.932 0.02 . 190 38 38 SER H H 8.192 0.02 . 191 38 38 SER N N 110.010 0.02 . 192 39 39 LYS CA C 53.703 0.02 . 193 39 39 LYS CB C 31.151 0.02 . 194 39 39 LYS H H 7.798 0.02 . 195 39 39 LYS N N 119.094 0.02 . 196 40 40 GLY CA C 44.568 0.02 . 197 40 40 GLY H H 7.663 0.02 . 198 40 40 GLY N N 107.727 0.02 . 199 41 41 ASN CA C 50.946 0.02 . 200 41 41 ASN CB C 36.766 0.02 . 201 41 41 ASN H H 7.547 0.02 . 202 41 41 ASN N N 114.086 0.02 . 203 42 42 LEU CA C 56.857 0.02 . 204 42 42 LEU CB C 37.495 0.02 . 205 42 42 LEU CD1 C 20.236 0.02 . 206 42 42 LEU CD2 C 24.185 0.02 . 207 42 42 LEU H H 8.114 0.02 . 208 42 42 LEU HD1 H 0.194 0.02 . 209 42 42 LEU HD2 H 0.116 0.02 . 210 42 42 LEU N N 122.424 0.02 . 211 43 43 ALA CA C 51.256 0.02 . 212 43 43 ALA CB C 15.834 0.02 . 213 43 43 ALA H H 8.147 0.02 . 214 43 43 ALA HB H 1.576 0.02 . 215 43 43 ALA N N 116.656 0.02 . 216 44 44 ASP CA C 53.702 0.02 . 217 44 44 ASP CB C 38.970 0.02 . 218 44 44 ASP H H 7.289 0.02 . 219 44 44 ASP N N 114.351 0.02 . 220 45 45 VAL CA C 58.947 0.02 . 221 45 45 VAL CB C 29.289 0.02 . 222 45 45 VAL CG1 C 19.461 0.02 . 223 45 45 VAL CG2 C 15.129 0.02 . 224 45 45 VAL H H 7.262 0.02 . 225 45 45 VAL HG1 H 0.908 0.02 . 226 45 45 VAL HG2 H 0.873 0.02 . 227 45 45 VAL N N 109.997 0.02 . 228 46 46 ALA CA C 46.992 0.02 . 229 46 46 ALA CB C 15.565 0.02 . 230 46 46 ALA H H 8.450 0.02 . 231 46 46 ALA HB H 1.038 0.02 . 232 46 46 ALA N N 125.222 0.02 . 233 47 47 PRO CA C 61.854 0.02 . 234 47 47 PRO CB C 28.786 0.02 . 235 48 48 GLY CA C 43.046 0.02 . 236 48 48 GLY H H 8.603 0.02 . 237 48 48 GLY N N 111.887 0.02 . 238 49 49 LYS CA C 50.696 0.02 . 239 49 49 LYS CB C 30.651 0.02 . 240 49 49 LYS H H 7.869 0.02 . 241 49 49 LYS N N 119.389 0.02 . 242 50 50 SER CA C 54.312 0.02 . 243 50 50 SER CB C 65.135 0.02 . 244 50 50 SER H H 8.056 0.02 . 245 50 50 SER N N 113.239 0.02 . 246 51 51 ILE CA C 56.152 0.02 . 247 51 51 ILE CB C 34.060 0.02 . 248 51 51 ILE CD1 C 7.635 0.02 . 249 51 51 ILE CG1 C 25.152 0.02 . 250 51 51 ILE CG2 C 16.068 0.02 . 251 51 51 ILE H H 8.470 0.02 . 252 51 51 ILE HD1 H -0.446 0.02 . 253 51 51 ILE HG2 H 0.767 0.02 . 254 51 51 ILE N N 123.625 0.02 . 255 52 52 GLY CA C 45.037 0.02 . 256 52 52 GLY H H 9.218 0.02 . 257 52 52 GLY N N 113.668 0.02 . 258 53 53 GLY CA C 41.611 0.02 . 259 53 53 GLY H H 9.758 0.02 . 260 53 53 GLY N N 107.017 0.02 . 261 54 54 ASP CA C 52.561 0.02 . 262 54 54 ASP CB C 40.223 0.02 . 263 54 54 ASP H H 8.528 0.02 . 264 54 54 ASP N N 121.270 0.02 . 265 55 55 ILE CA C 58.879 0.02 . 266 55 55 ILE CB C 35.894 0.02 . 267 55 55 ILE CD1 C 9.198 0.02 . 268 55 55 ILE CG1 C 25.626 0.02 . 269 55 55 ILE CG2 C 14.227 0.02 . 270 55 55 ILE H H 8.288 0.02 . 271 55 55 ILE HD1 H 0.897 0.02 . 272 55 55 ILE HG2 H 0.871 0.02 . 273 55 55 ILE N N 118.438 0.02 . 274 56 56 PHE CA C 53.203 0.02 . 275 56 56 PHE CB C 38.739 0.02 . 276 56 56 PHE H H 9.158 0.02 . 277 56 56 PHE N N 131.287 0.02 . 278 57 57 SER CA C 57.471 0.02 . 279 57 57 SER CB C 60.358 0.02 . 280 58 58 ASN CA C 50.429 0.02 . 281 58 58 ASN CB C 34.834 0.02 . 282 58 58 ASN H H 6.361 0.02 . 283 58 58 ASN N N 117.250 0.02 . 284 59 59 ARG CA C 56.422 0.02 . 285 59 59 ARG CB C 27.337 0.02 . 286 59 59 ARG H H 7.823 0.02 . 287 59 59 ARG N N 119.535 0.02 . 288 60 60 GLU CA C 54.340 0.02 . 289 60 60 GLU CB C 26.995 0.02 . 290 60 60 GLU H H 8.182 0.02 . 291 60 60 GLU N N 115.043 0.02 . 292 61 61 GLY CA C 43.928 0.02 . 293 61 61 GLY H H 7.595 0.02 . 294 61 61 GLY N N 106.924 0.02 . 295 62 62 LYS CA C 55.680 0.02 . 296 62 62 LYS CB C 30.600 0.02 . 297 62 62 LYS H H 7.857 0.02 . 298 62 62 LYS N N 117.427 0.02 . 299 63 63 LEU CA C 48.235 0.02 . 300 63 63 LEU CB C 36.050 0.02 . 301 63 63 LEU CD1 C 21.854 0.02 . 302 63 63 LEU CD2 C 19.105 0.02 . 303 63 63 LEU H H 7.518 0.02 . 304 63 63 LEU HD1 H -1.038 0.02 . 305 63 63 LEU HD2 H -1.029 0.02 . 306 63 63 LEU N N 118.304 0.02 . 307 64 64 PRO CA C 61.092 0.02 . 308 64 64 PRO CB C 29.323 0.02 . 309 65 65 GLY CA C 41.439 0.02 . 310 65 65 GLY H H 8.698 0.02 . 311 65 65 GLY N N 114.555 0.02 . 312 66 66 LYS CA C 53.814 0.02 . 313 66 66 LYS CB C 32.878 0.02 . 314 66 66 LYS H H 8.199 0.02 . 315 66 66 LYS N N 120.574 0.02 . 316 67 67 SER CA C 57.965 0.02 . 317 67 67 SER CB C 60.007 0.02 . 318 68 68 GLY CA C 42.870 0.02 . 319 68 68 GLY H H 8.924 0.02 . 320 68 68 GLY N N 115.452 0.02 . 321 69 69 ARG CA C 53.224 0.02 . 322 69 69 ARG CB C 29.418 0.02 . 323 69 69 ARG H H 8.065 0.02 . 324 69 69 ARG N N 121.505 0.02 . 325 70 70 THR CA C 58.117 0.02 . 326 70 70 THR CB C 68.984 0.02 . 327 70 70 THR CG2 C 18.942 0.02 . 328 70 70 THR H H 8.194 0.02 . 329 70 70 THR HG2 H 1.181 0.02 . 330 70 70 THR N N 122.426 0.02 . 331 71 71 TRP CA C 54.200 0.02 . 332 71 71 TRP CB C 29.520 0.02 . 333 71 71 TRP H H 9.168 0.02 . 334 71 71 TRP HE1 H 8.878 0.02 . 335 71 71 TRP N N 124.489 0.02 . 336 71 71 TRP NE1 N 125.527 0.02 . 337 72 72 ARG CA C 51.949 0.02 . 338 72 72 ARG CB C 32.001 0.02 . 339 72 72 ARG H H 8.647 0.02 . 340 72 72 ARG N N 121.703 0.02 . 341 73 73 GLU CA C 50.331 0.02 . 342 73 73 GLU CB C 34.181 0.02 . 343 73 73 GLU H H 8.158 0.02 . 344 73 73 GLU N N 114.067 0.02 . 345 74 74 ALA CA C 49.862 0.02 . 346 74 74 ALA CB C 19.779 0.02 . 347 74 74 ALA H H 9.166 0.02 . 348 74 74 ALA HB H 1.239 0.02 . 349 74 74 ALA N N 120.054 0.02 . 350 75 75 ASP CA C 52.907 0.02 . 351 75 75 ASP CB C 37.947 0.02 . 352 75 75 ASP H H 9.633 0.02 . 353 75 75 ASP N N 123.582 0.02 . 354 76 76 ILE CA C 53.524 0.02 . 355 76 76 ILE CB C 36.120 0.02 . 356 76 76 ILE CD1 C 5.711 0.02 . 357 76 76 ILE CG2 C 12.483 0.02 . 358 76 76 ILE H H 7.814 0.02 . 359 76 76 ILE HD1 H 0.331 0.02 . 360 76 76 ILE HG2 H -0.275 0.02 . 361 76 76 ILE N N 126.824 0.02 . 362 77 77 ASN CA C 52.125 0.02 . 363 77 77 ASN CB C 33.533 0.02 . 364 77 77 ASN H H 8.782 0.02 . 365 77 77 ASN N N 115.531 0.02 . 366 78 78 TYR CA C 57.739 0.02 . 367 78 78 TYR CB C 35.562 0.02 . 368 78 78 TYR H H 8.992 0.02 . 369 78 78 TYR N N 121.690 0.02 . 370 79 79 THR CA C 60.536 0.02 . 371 79 79 THR CB C 67.407 0.02 . 372 79 79 THR CG2 C 19.371 0.02 . 373 79 79 THR H H 8.020 0.02 . 374 79 79 THR HG2 H 1.016 0.02 . 375 79 79 THR N N 119.772 0.02 . 376 80 80 SER CA C 55.671 0.02 . 377 80 80 SER CB C 61.913 0.02 . 378 80 80 SER H H 7.237 0.02 . 379 80 80 SER N N 113.106 0.02 . 380 81 81 GLY CA C 41.927 0.02 . 381 81 81 GLY H H 8.800 0.02 . 382 81 81 GLY N N 108.019 0.02 . 383 82 82 PHE CA C 57.504 0.02 . 384 82 82 PHE CB C 36.834 0.02 . 385 82 82 PHE H H 8.863 0.02 . 386 82 82 PHE N N 122.416 0.02 . 387 83 83 ARG CA C 55.812 0.02 . 388 83 83 ARG CB C 29.214 0.02 . 389 83 83 ARG H H 8.244 0.02 . 390 83 83 ARG N N 119.010 0.02 . 391 84 84 ASN CA C 49.194 0.02 . 392 84 84 ASN CB C 36.239 0.02 . 393 84 84 ASN H H 8.977 0.02 . 394 84 84 ASN N N 122.183 0.02 . 395 85 85 SER CA C 56.379 0.02 . 396 85 85 SER CB C 61.989 0.02 . 397 85 85 SER H H 8.275 0.02 . 398 85 85 SER N N 112.740 0.02 . 399 86 86 ASP CA C 51.831 0.02 . 400 86 86 ASP CB C 39.708 0.02 . 401 86 86 ASP H H 7.634 0.02 . 402 86 86 ASP N N 122.260 0.02 . 403 87 87 ARG CA C 50.865 0.02 . 404 87 87 ARG CB C 30.609 0.02 . 405 87 87 ARG H H 9.518 0.02 . 406 87 87 ARG N N 123.807 0.02 . 407 88 88 ILE CA C 56.995 0.02 . 408 88 88 ILE CB C 39.283 0.02 . 409 88 88 ILE CD1 C 12.659 0.02 . 410 88 88 ILE CG2 C 15.062 0.02 . 411 88 88 ILE H H 9.434 0.02 . 412 88 88 ILE HD1 H 1.118 0.02 . 413 88 88 ILE HG2 H 1.118 0.02 . 414 88 88 ILE N N 123.192 0.02 . 415 89 89 LEU CA C 48.733 0.02 . 416 89 89 LEU CB C 40.433 0.02 . 417 89 89 LEU CD1 C 21.791 0.02 . 418 89 89 LEU CD2 C 21.658 0.02 . 419 89 89 LEU CG C 25.874 0.02 . 420 89 89 LEU H H 9.435 0.02 . 421 89 89 LEU HD1 H 0.414 0.02 . 422 89 89 LEU HD2 H 0.673 0.02 . 423 89 89 LEU N N 130.892 0.02 . 424 90 90 TYR CA C 51.181 0.02 . 425 90 90 TYR CB C 39.454 0.02 . 426 90 90 TYR H H 9.354 0.02 . 427 90 90 TYR N N 118.652 0.02 . 428 91 91 SER CA C 53.693 0.02 . 429 91 91 SER CB C 61.751 0.02 . 430 91 91 SER H H 8.836 0.02 . 431 91 91 SER N N 120.948 0.02 . 432 92 92 SER CA C 56.913 0.02 . 433 92 92 SER CB C 59.671 0.02 . 434 92 92 SER H H 8.044 0.02 . 435 92 92 SER N N 113.580 0.02 . 436 93 93 ASP CA C 49.337 0.02 . 437 93 93 ASP CB C 35.062 0.02 . 438 93 93 ASP H H 8.016 0.02 . 439 93 93 ASP N N 115.071 0.02 . 440 94 94 TRP CA C 55.737 0.02 . 441 94 94 TRP CB C 22.416 0.02 . 442 94 94 TRP H H 7.180 0.02 . 443 94 94 TRP HE1 H 9.609 0.02 . 444 94 94 TRP N N 115.347 0.02 . 445 94 94 TRP NE1 N 127.673 0.02 . 446 95 95 LEU CA C 53.171 0.02 . 447 95 95 LEU CB C 40.729 0.02 . 448 95 95 LEU CD1 C 22.594 0.02 . 449 95 95 LEU CD2 C 21.427 0.02 . 450 95 95 LEU H H 8.146 0.02 . 451 95 95 LEU HD1 H 0.955 0.02 . 452 95 95 LEU HD2 H 1.050 0.02 . 453 95 95 LEU N N 119.482 0.02 . 454 96 96 ILE CA C 58.739 0.02 . 455 96 96 ILE CB C 37.106 0.02 . 456 96 96 ILE CD1 C 11.298 0.02 . 457 96 96 ILE CG1 C 24.540 0.02 . 458 96 96 ILE CG2 C 16.379 0.02 . 459 96 96 ILE H H 8.804 0.02 . 460 96 96 ILE HD1 H 1.057 0.02 . 461 96 96 ILE HG2 H 1.155 0.02 . 462 96 96 ILE N N 118.647 0.02 . 463 97 97 TYR CA C 53.867 0.02 . 464 97 97 TYR CB C 41.942 0.02 . 465 97 97 TYR H H 10.359 0.02 . 466 97 97 TYR N N 129.404 0.02 . 467 98 98 LYS CA C 51.567 0.02 . 468 98 98 LYS CB C 35.791 0.02 . 469 98 98 LYS H H 9.562 0.02 . 470 98 98 LYS N N 116.518 0.02 . 471 99 99 THR CA C 57.106 0.02 . 472 99 99 THR CB C 67.453 0.02 . 473 99 99 THR CG2 C 16.754 0.02 . 474 99 99 THR H H 8.806 0.02 . 475 99 99 THR HG2 H 0.882 0.02 . 476 99 99 THR N N 115.836 0.02 . 477 100 100 THR CA C 58.056 0.02 . 478 100 100 THR CB C 66.770 0.02 . 479 100 100 THR CG2 C 19.307 0.02 . 480 100 100 THR H H 9.037 0.02 . 481 100 100 THR HG2 H 1.113 0.02 . 482 100 100 THR N N 117.026 0.02 . 483 101 101 ASP CA C 49.130 0.02 . 484 101 101 ASP CB C 37.496 0.02 . 485 101 101 ASP H H 8.430 0.02 . 486 101 101 ASP N N 122.929 0.02 . 487 102 102 HIS CA C 56.379 0.02 . 488 102 102 HIS CB C 25.172 0.02 . 489 102 102 HIS H H 8.849 0.02 . 490 102 102 HIS N N 117.685 0.02 . 491 103 103 TYR CA C 56.007 0.02 . 492 103 103 TYR CB C 32.876 0.02 . 493 103 103 TYR H H 7.277 0.02 . 494 103 103 TYR N N 107.229 0.02 . 495 104 104 GLN CA C 55.803 0.02 . 496 104 104 GLN CB C 26.292 0.02 . 497 104 104 GLN H H 7.290 0.02 . 498 104 104 GLN N N 119.272 0.02 . 499 105 105 THR CA C 58.086 0.02 . 500 105 105 THR CB C 69.640 0.02 . 501 105 105 THR CG2 C 19.290 0.02 . 502 105 105 THR H H 9.843 0.02 . 503 105 105 THR HG2 H 1.155 0.02 . 504 105 105 THR N N 114.782 0.02 . 505 106 106 PHE CA C 53.540 0.02 . 506 106 106 PHE CB C 41.821 0.02 . 507 106 106 PHE H H 8.642 0.02 . 508 106 106 PHE N N 118.036 0.02 . 509 107 107 THR CA C 58.382 0.02 . 510 107 107 THR CB C 69.073 0.02 . 511 107 107 THR CG2 C 19.798 0.02 . 512 107 107 THR H H 9.104 0.02 . 513 107 107 THR HG2 H 1.178 0.02 . 514 107 107 THR N N 116.185 0.02 . 515 108 108 LYS CA C 55.459 0.02 . 516 108 108 LYS CB C 30.944 0.02 . 517 108 108 LYS H H 8.926 0.02 . 518 108 108 LYS N N 130.071 0.02 . 519 109 109 ILE CA C 59.717 0.02 . 520 109 109 ILE CB C 36.756 0.02 . 521 109 109 ILE CD1 C 11.280 0.02 . 522 109 109 ILE CG1 C 24.480 0.02 . 523 109 109 ILE CG2 C 15.255 0.02 . 524 109 109 ILE H H 8.982 0.02 . 525 109 109 ILE HD1 H 0.850 0.02 . 526 109 109 ILE HG2 H 0.812 0.02 . 527 109 109 ILE N N 121.810 0.02 . 528 110 110 ARG CA C 54.301 0.02 . 529 110 110 ARG CB C 30.787 0.02 . 530 110 110 ARG H H 8.179 0.02 . 531 110 110 ARG N N 126.980 0.02 . 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 monomer' _Tau_e_value_units . _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 . 0.099 0.002 24.00 0.00 . . . . . . . . . . 3 VAL N . 0.397 0.002 73.07 0.94 . . . . . . . . . . 3 VAL CG1 . 0.323 0.007 51.88 0.33 . . . . . . . . . . 3 VAL CG2 . 0.328 0.005 42.03 0.18 . . . . . . . . . . 4 ILE N . 0.710 0.005 55.26 2.54 . . . . . . . . . . 4 ILE CG2 . 0.722 0.008 17.41 0.52 . . . . . . . . . . 4 ILE CD1 . 0.506 0.009 19.55 0.50 . . . . . . . . . . 5 ASN N . 0.814 0.005 7.75 3.94 . . . . . . . . . . 6 THR N . 0.870 0.004 0.00 0.00 . . . . . . . . . . 6 THR CG2 . 0.879 0.022 28.27 0.59 . . . . . . . . . . 7 PHE N . 0.904 0.003 1.17 2.27 . . . . . . . . . . 8 ASP N . 0.844 0.003 17.73 3.09 . . . . . . . . . . 9 GLY N . 0.888 0.005 0.00 0.00 . . . . . . . . . . 10 VAL N . 0.922 0.004 3.94 5.67 . . . . . . . . . . 10 VAL CG1 . 0.973 0.015 33.09 0.68 . . . . . . . . . . 10 VAL CG2 . 0.815 0.012 47.25 0.71 . . . . . . . . . . 11 ALA N . 0.939 0.003 0.57 1.96 . . . . . . . . . . 11 ALA CB . 0.943 0.017 61.57 0.89 . . . . . . . . . . 12 ASP N . 0.880 0.003 0.00 0.00 . . . . . . . . . . 13 TYR N . 0.930 0.004 0.00 0.00 . . . . . . . . . . 14 LEU N . 0.903 0.003 0.03 0.40 . . . . . . . . . . 14 LEU CD1 . 0.695 0.017 13.32 0.65 . . . . . . . . . . 14 LEU CD2 . 0.747 0.031 77.39 3.54 . . . . . . . . . . 15 GLN N . 0.894 0.003 0.00 0.00 . . . . . . . . . . 16 THR N . 0.815 0.005 0.01 0.09 . . . . . . . . . . 16 THR CG2 . 0.789 0.013 50.04 0.80 . . . . . . . . . . 17 TYR N . 0.830 0.003 0.00 0.00 . . . . . . . . . . 18 HIS N . 0.891 0.004 0.00 0.06 . . . . . . . . . . 19 LYS N . 0.934 0.002 0.04 0.45 . . . . . . . . . . 20 LEU N . 0.887 0.003 10.64 5.82 . . . . . . . . . . 20 LEU CD1 . 0.909 0.049 66.23 4.26 . . . . . . . . . . 20 LEU CD2 . 0.803 0.036 98.46 2.39 . . . . . . . . . . 22 ASP N . 0.837 0.004 0.05 0.33 . . . . . . . . . . 23 ASN N . 0.813 0.003 16.02 2.66 . . . . . . . . . . 24 TYR N . 0.834 0.004 9.81 3.54 . . . . . . . . . . 25 ILE N . 0.866 0.004 0.90 2.16 . . . . . . . . . . 25 ILE CG2 . 0.810 0.009 40.74 0.51 . . . . . . . . . . 25 ILE CD1 . 0.753 0.007 20.94 0.56 . . . . . . . . . . 26 THR N . 0.841 0.004 7.31 3.92 . . . . . . . . . . 26 THR CG2 . 0.914 0.012 23.28 0.52 . . . . . . . . . . 27 LYS N . 0.865 0.004 0.00 0.00 . . . . . . . . . . 28 SER N . 0.847 0.004 0.00 0.00 . . . . . . . . . . 29 GLU N . 0.883 0.004 0.02 0.26 . . . . . . . . . . 30 ALA N . 0.905 0.003 0.00 0.00 . . . . . . . . . . 30 ALA CB . 0.859 0.011 59.74 0.97 . . . . . . . . . . 31 GLN N . 0.910 0.002 0.00 0.00 . . . . . . . . . . 32 ALA N . 0.946 0.002 3.38 4.90 . . . . . . . . . . 32 ALA CB . 0.877 0.020 23.46 0.59 . . . . . . . . . . 33 LEU N . 0.852 0.002 0.00 0.00 . . . . . . . . . . 33 LEU CD1 . 0.660 0.017 25.26 0.60 . . . . . . . . . . 33 LEU CD2 . 0.673 0.018 43.08 0.90 . . . . . . . . . . 34 GLY N . 0.875 0.003 3.04 3.56 . . . . . . . . . . 35 TRP N . 0.930 0.003 0.62 2.21 . . . . . . . . . . 36 VAL N . 0.887 0.004 0.01 0.13 . . . . . . . . . . 36 VAL CG1 . 0.730 0.008 31.26 0.46 . . . . . . . . . . 36 VAL CG2 . 0.621 0.006 37.90 0.50 . . . . . . . . . . 37 ALA N . 0.888 0.009 0.14 0.82 . . . . . . . . . . 37 ALA CB . 0.911 0.014 38.23 0.60 . . . . . . . . . . 38 SER N . 0.715 0.031 5.46 9.94 . . . . . . . . . . 39 LYS N . 0.868 0.004 1.08 2.30 . . . . . . . . . . 40 GLY N . 0.820 0.006 0.00 0.00 . . . . . . . . . . 41 ASN N . 0.862 0.005 0.00 0.00 . . . . . . . . . . 42 LEU N . 0.901 0.003 1.23 2.53 . . . . . . . . . . 42 LEU CD1 . 0.759 0.012 40.81 1.05 . . . . . . . . . . 42 LEU CD2 . 0.793 0.040 40.66 2.57 . . . . . . . . . . 43 ALA N . 0.885 0.003 0.00 0.00 . . . . . . . . . . 43 ALA CB . 0.832 0.009 30.64 0.54 . . . . . . . . . . 44 ASP N . 0.840 0.003 1.13 1.84 . . . . . . . . . . 45 VAL N . 0.827 0.003 13.57 3.76 . . . . . . . . . . 45 VAL CG1 . 0.796 0.009 27.85 0.49 . . . . . . . . . . 45 VAL CG2 . 0.734 0.008 16.22 0.50 . . . . . . . . . . 46 ALA N . 0.851 0.004 0.31 0.98 . . . . . . . . . . 46 ALA CB . 0.855 0.009 50.32 0.81 . . . . . . . . . . 48 GLY N . 0.773 0.004 12.14 2.74 . . . . . . . . . . 49 LYS N . 0.903 0.003 1.22 2.88 . . . . . . . . . . 50 SER N . 0.787 0.005 2.00 2.39 . . . . . . . . . . 51 ILE N . 0.880 0.005 0.00 0.06 . . . . . . . . . . 51 ILE CG2 . 0.867 0.017 49.22 0.75 . . . . . . . . . . 51 ILE CD1 . 0.286 0.008 26.98 0.35 . . . . . . . . . . 52 GLY N . 0.894 0.004 0.00 0.00 . . . . . . . . . . 53 GLY N . 0.824 0.006 2.43 3.08 . . . . . . . . . . 54 ASP N . 0.874 0.004 0.00 0.00 . . . . . . . . . . 55 ILE N . 0.853 0.003 1.32 2.13 . . . . . . . . . . 55 ILE CG2 . 0.676 0.010 66.58 0.58 . . . . . . . . . . 55 ILE CD1 . 0.249 0.009 26.57 0.50 . . . . . . . . . . 56 PHE N . 0.881 0.005 0.00 0.06 . . . . . . . . . . 58 ASN N . 1.000 0.000 93.24 172.13 . . . . . . . . . . 59 ARG N . 0.823 0.012 1.98 5.22 . . . . . . . . . . 60 GLU N . 0.779 0.005 3.70 4.58 . . . . . . . . . . 61 GLY N . 0.833 0.006 0.06 0.35 . . . . . . . . . . 62 LYS N . 0.851 0.004 1.14 1.97 . . . . . . . . . . 63 LEU N . 0.845 0.003 1.38 2.34 . . . . . . . . . . 63 LEU CD1 . 0.641 0.020 33.91 1.62 . . . . . . . . . . 63 LEU CD2 . 0.699 0.019 43.78 0.98 . . . . . . . . . . 65 GLY N . 0.771 0.004 0.01 0.09 . . . . . . . . . . 66 LYS N . 0.785 0.004 18.56 4.99 . . . . . . . . . . 69 ARG N . 0.837 0.004 0.10 0.48 . . . . . . . . . . 70 THR N . 0.827 0.005 3.37 3.56 . . . . . . . . . . 70 THR CG2 . 0.509 0.012 69.23 0.58 . . . . . . . . . . 71 TRP N . 0.804 0.005 0.11 0.74 . . . . . . . . . . 72 ARG N . 0.858 0.005 6.85 5.10 . . . . . . . . . . 73 GLU N . 0.873 0.005 0.00 0.00 . . . . . . . . . . 74 ALA N . 0.891 0.007 0.00 0.00 . . . . . . . . . . 74 ALA CB . 0.864 0.008 20.09 0.47 . . . . . . . . . . 75 ASP N . 0.856 0.005 0.11 0.56 . . . . . . . . . . 76 ILE N . 0.847 0.006 0.00 0.00 . . . . . . . . . . 76 ILE CG2 . 0.803 0.013 31.24 0.74 . . . . . . . . . . 76 ILE CD1 . 0.782 0.007 3.20 0.48 . . . . . . . . . . 77 ASN N . 0.860 0.004 0.01 0.09 . . . . . . . . . . 78 TYR N . 0.866 0.007 13.66 15.58 . . . . . . . . . . 79 THR N . 0.819 0.004 7.91 4.06 . . . . . . . . . . 79 THR CG2 . 0.571 0.014 55.49 0.55 . . . . . . . . . . 80 SER N . 0.748 0.005 0.83 1.36 . . . . . . . . . . 81 GLY N . 0.829 0.009 0.00 0.00 . . . . . . . . . . 82 PHE N . 0.841 0.004 0.00 0.00 . . . . . . . . . . 83 ARG N . 0.839 0.006 0.02 0.15 . . . . . . . . . . 84 ASN N . 0.841 0.007 0.03 0.44 . . . . . . . . . . 85 SER N . 0.806 0.009 16.97 6.79 . . . . . . . . . . 86 ASP N . 0.864 0.006 0.00 0.00 . . . . . . . . . . 87 ARG N . 0.844 0.004 4.42 4.14 . . . . . . . . . . 88 ILE N . 0.880 0.005 0.32 1.17 . . . . . . . . . . 88 ILE CG2 . 0.394 0.004 37.05 0.30 . . . . . . . . . . 88 ILE CD1 . 0.598 0.010 13.95 0.42 . . . . . . . . . . 89 LEU N . 0.908 0.005 2.59 4.91 . . . . . . . . . . 89 LEU CD1 . 0.594 0.015 71.94 1.56 . . . . . . . . . . 89 LEU CD2 . 0.691 0.008 60.28 0.68 . . . . . . . . . . 90 TYR N . 0.887 0.004 0.00 0.00 . . . . . . . . . . 91 SER N . 0.911 0.003 0.00 0.00 . . . . . . . . . . 92 SER N . 0.859 0.005 0.36 1.03 . . . . . . . . . . 93 ASP N . 0.889 0.004 0.00 0.00 . . . . . . . . . . 94 TRP N . 0.897 0.003 0.03 0.51 . . . . . . . . . . 95 LEU N . 0.880 0.003 5.59 5.07 . . . . . . . . . . 95 LEU CD1 . 0.346 0.005 32.17 0.37 . . . . . . . . . . 95 LEU CD2 . 0.367 0.006 72.26 0.55 . . . . . . . . . . 96 ILE N . 0.829 0.002 0.05 0.37 . . . . . . . . . . 96 ILE CG2 . 0.826 0.010 19.15 0.48 . . . . . . . . . . 96 ILE CD1 . 0.397 0.007 28.93 0.33 . . . . . . . . . . 97 TYR N . 0.875 0.004 0.19 1.07 . . . . . . . . . . 98 LYS N . 0.863 0.003 0.00 0.00 . . . . . . . . . . 99 THR N . 0.912 0.004 0.00 0.00 . . . . . . . . . . 99 THR CG2 . 0.918 0.030 105.18 2.35 . . . . . . . . . . 100 THR N . 0.877 0.005 0.00 0.00 . . . . . . . . . . 100 THR CG2 . 0.809 0.016 34.08 0.78 . . . . . . . . . . 101 ASP N . 0.909 0.004 0.00 0.06 . . . . . . . . . . 102 HIS N . 0.910 0.004 0.40 1.52 . . . . . . . . . . 103 TYR N . 0.880 0.005 17.85 6.69 . . . . . . . . . . 104 GLN N . 0.842 0.029 1.13 1.86 . . . . . . . . . . 105 THR N . 0.757 0.007 0.00 0.00 . . . . . . . . . . 105 THR CG2 . 0.760 0.016 44.53 0.63 . . . . . . . . . . 106 PHE N . 0.809 0.004 12.97 3.80 . . . . . . . . . . 107 THR N . 0.844 0.004 0.00 0.00 . . . . . . . . . . 107 THR CG2 . 0.614 0.009 59.94 0.64 . . . . . . . . . . 108 LYS N . 0.839 0.006 5.32 4.07 . . . . . . . . . . 109 ILE N . 0.869 0.004 25.02 7.49 . . . . . . . . . . 109 ILE CG2 . 0.619 0.007 36.77 0.48 . . . . . . . . . . 109 ILE CD1 . 0.683 0.009 11.79 0.55 . . . . . . . . . . 110 ARG N . 0.784 0.005 34.14 2.74 . . . . . . . . . . stop_ save_