data_15191 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; backbone and sidechain order parameters for CaM-nNOSp ; _BMRB_accession_number 15191 _BMRB_flat_file_name bmr15191.str _Entry_type original _Submission_date 2007-03-19 _Accession_date 2007-03-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; NMR derived squared order parameters of the backbone NH and sidechain methyl sites on the calmodulin complex with the calmodiulin binding domain of neuronal nitric oxide syntase ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Valentine Kathleen G. . 2 Wand A J. . 3 Frederick Kendra K. . 4 Marlow Michael S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count S2_parameters 2 stop_ loop_ _Data_type _Data_type_count "order parameters" 194 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-01-29 update BMRB 'correction of residue codes' 2007-10-05 original author 'original release' stop_ _Original_release_date 2015-07-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Conformational entropy in molecular recognition by proteins ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17637663 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Frederick Kendra K. . 2 Marlow Michael S. . 3 Valentine Kathleen G. . 4 Wand A J. . stop_ _Journal_abbreviation Nature _Journal_volume 448 _Journal_issue 7151 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 325 _Page_last 329 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CaM-nNOSp _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label calmodulin $Calmodulin nNOSp $nNOSp stop_ _System_molecular_weight 19269.64 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Calmodulin complexed to the calmodulin binding domain of neuronal nitric oxide synthase' save_ ######################## # Monomeric polymers # ######################## save_Calmodulin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Calmodulin _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Ca2+ binding protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 148 _Mol_residue_sequence ; ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGYI SAAELRHVMTNLGEKLTDEE VDEMIREADIDGDGQVNYEE FVQMMTAK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 GLN 4 LEU 5 THR 6 GLU 7 GLU 8 GLN 9 ILE 10 ALA 11 GLU 12 PHE 13 LYS 14 GLU 15 ALA 16 PHE 17 SER 18 LEU 19 PHE 20 ASP 21 LYS 22 ASP 23 GLY 24 ASP 25 GLY 26 THR 27 ILE 28 THR 29 THR 30 LYS 31 GLU 32 LEU 33 GLY 34 THR 35 VAL 36 MET 37 ARG 38 SER 39 LEU 40 GLY 41 GLN 42 ASN 43 PRO 44 THR 45 GLU 46 ALA 47 GLU 48 LEU 49 GLN 50 ASP 51 MET 52 ILE 53 ASN 54 GLU 55 VAL 56 ASP 57 ALA 58 ASP 59 GLY 60 ASN 61 GLY 62 THR 63 ILE 64 ASP 65 PHE 66 PRO 67 GLU 68 PHE 69 LEU 70 THR 71 MET 72 MET 73 ALA 74 ARG 75 LYS 76 MET 77 LYS 78 ASP 79 THR 80 ASP 81 SER 82 GLU 83 GLU 84 GLU 85 ILE 86 ARG 87 GLU 88 ALA 89 PHE 90 ARG 91 VAL 92 PHE 93 ASP 94 LYS 95 ASP 96 GLY 97 ASN 98 GLY 99 TYR 100 ILE 101 SER 102 ALA 103 ALA 104 GLU 105 LEU 106 ARG 107 HIS 108 VAL 109 MET 110 THR 111 ASN 112 LEU 113 GLY 114 GLU 115 LYS 116 LEU 117 THR 118 ASP 119 GLU 120 GLU 121 VAL 122 ASP 123 GLU 124 MET 125 ILE 126 ARG 127 GLU 128 ALA 129 ASP 130 ILE 131 ASP 132 GLY 133 ASP 134 GLY 135 GLN 136 VAL 137 ASN 138 TYR 139 GLU 140 GLU 141 PHE 142 VAL 143 GLN 144 MET 145 MET 146 THR 147 ALA 148 LYS 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 GB 3415119 calmodulin . . . . . stop_ save_ save_nNOSp _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common nNOSp _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'CaM binding domain of neuronal nitric oxide synthase' stop_ _Details . _Residue_count 23 _Mol_residue_sequence ; KRRAIGFKKLAEAVKFSAKL MGQ ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 ARG 3 ARG 4 ALA 5 ILE 6 GLY 7 PHE 8 LYS 9 LYS 10 LEU 11 ALA 12 GLU 13 ALA 14 VAL 15 LYS 16 PHE 17 SER 18 ALA 19 LYS 20 LEU 21 MET 22 GLY 23 GLN 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 $Calmodulin chicken 9031 Eukaryota Metazoa Gallus gallus $nNOSp Human 9606 Eukaryota Metazoa Homo sapiens 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 $Calmodulin 'recombinant technology' . . . . pET $nNOSp 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Uniform 15N labeled calmodulin, unlabeled nNOSp peptide for backbone relaxation experiments' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Calmodulin 1.0 mM '[U-100% 15N]' $nNOSp 1.2 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' imidazole 20 mM 'natural abundance' 'calcium chloride' 6 mM 'natural abundance' 'sodium azide' 3 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Uniform 15N/13C;55% 2H labeled Calmodulin bound to nNOSp for methyl relaxation experiments' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Calmodulin 1.0 mM '[U-100% 13C; U-100% 15N; 55% 2H]' $nNOSp 1.2 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' imidazole 20 mM 'natural abundance' 'calcium chloride' 6 mM 'natural abundance' 'sodium azide' 3 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name FELIX _Version 'In house modified' loop_ _Vendor _Address _Electronic_address 'Hare software' . . stop_ loop_ _Task 'peak picking' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _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_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '20mM imidazole, pH 6.5, 100mM KCl, 6mM CaCl2, 3 mM Na_azide' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 112 . mM pH 6.5 . pH pressure 1 . atm temperature 308 . K stop_ save_ save_Backbone_order_parameters _Saveframe_category S2_parameters _Details ; NMR derived backbone N-H bond vector model-free squared generalized order parameters for Calmodulin in complex with nNOSp determined at 500 and 600 MHz (1H) ; loop_ _Software_label $Felix stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name calmodulin _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 3 GLN N . 0.631 0.02 5.00E-14 0.00E+00 . . . . . . . . . . 4 LEU N . 0.674 0.03 4.33E-10 1.49E-10 . . . . . . . . . . 5 THR N . 0.835 0.015 8.81E-11 2.71E-10 . . . . . . . . . . 6 GLU N . 0.882 0.006 1.00E-09 3.44E-10 . . . . . . . . . . 7 GLU N . 0.91 0.005 1.00E-09 2.98E-10 . . . . . . . . . . 8 GLN N . 0.905 0.006 1.00E-09 6.13E-10 . . . . . . . . . . 9 ILE N . 0.92 0.012 9.01E-11 5.57E-10 . . . . . . . . . . 10 ALA N . 0.957 0.004 5.34E-10 1.83E-10 . . . . . . . . . . 11 GLU N . 0.939 0.004 8.47E-10 5.25E-10 . . . . . . . . . . 12 PHE N . 0.953 0.004 6.87E-10 2.79E-10 . . . . . . . . . . 13 LYS N . 0.962 0.004 9.06E-10 4.86E-10 . . . . . . . . . . 14 GLU N . 0.948 0.005 1.00E-09 6.55E-10 . . . . . . . . . . 15 ALA N . 0.934 0.008 7.44E-11 5.09E-10 . . . . . . . . . . 16 PHE N . 0.976 0.014 1.39E-10 1.71E-10 . . . . . . . . . . 17 SER N . 0.991 0.014 1.68E-10 1.71E-10 . . . . . . . . . . 18 LEU N . 0.972 0.005 1.00E-09 6.35E-10 . . . . . . . . . . 19 PHE N . 0.948 0.014 7.44E-11 2.45E-10 . . . . . . . . . . 20 ASP N . 0.896 0.018 3.92E-11 1.34E-10 . . . . . . . . . . 21 LYS N . 0.863 0.015 4.31E-11 1.57E-11 . . . . . . . . . . 22 ASP N . 0.962 0.016 2.35E-11 2.39E-10 . . . . . . . . . . 23 GLY N . 0.957 0.018 1.00E-09 6.19E-10 . . . . . . . . . . 24 ASP N . 0.962 0.018 3.33E-11 6.03E-10 . . . . . . . . . . 25 GLY N . 0.972 0.012 5.58E-10 2.14E-10 . . . . . . . . . . 26 THR N . 0.976 0.016 2.13E-10 2.26E-10 . . . . . . . . . . 27 ILE N . 0.924 0.03 5.00E-14 4.49E-10 . . . . . . . . . . 28 THR N . 0.967 0.023 1.00E-09 5.49E-10 . . . . . . . . . . 29 THR N . 0.939 0.026 2.74E-11 1.04E-10 . . . . . . . . . . 30 LYS N . 0.981 0.017 5.00E-14 5.37E-10 . . . . . . . . . . 31 GLU N . 0.943 0.019 4.11E-11 9.02E-11 . . . . . . . . . . 32 LEU N . 0.986 0.012 3.07E-10 1.73E-10 . . . . . . . . . . 33 GLY N . 0.976 0.02 5.00E-14 5.30E-10 . . . . . . . . . . 34 THR N . 0.948 0.017 2.16E-11 6.18E-11 . . . . . . . . . . 35 VAL N . 0.929 0.017 3.53E-11 5.99E-11 . . . . . . . . . . 36 MET N . 0.962 0.014 3.33E-11 2.90E-10 . . . . . . . . . . 38 SER N . 0.939 0.016 4.31E-11 4.89E-11 . . . . . . . . . . 39 LEU N . 0.939 0.016 2.55E-11 5.19E-11 . . . . . . . . . . 40 GLY N . 0.943 0.01 1.00E-09 5.98E-10 . . . . . . . . . . 42 ASN N . 0.83 0.024 5.48E-11 4.77E-10 . . . . . . . . . . 44 THR N . 0.91 0.025 5.29E-11 4.72E-10 . . . . . . . . . . 45 GLU N . 0.957 0.009 1.00E-09 5.06E-10 . . . . . . . . . . 47 GLU N . 0.934 0.013 4.51E-11 1.53E-10 . . . . . . . . . . 48 LEU N . 0.948 0.011 8.42E-11 6.00E-10 . . . . . . . . . . 50 ASP N . 0.929 0.005 1.00E-09 5.37E-10 . . . . . . . . . . 51 MET N . 0.957 0.01 5.68E-11 3.79E-10 . . . . . . . . . . 52 ILE N . 0.943 0.008 5.88E-11 5.61E-10 . . . . . . . . . . 54 GLU N . 0.92 0.008 5.29E-11 2.04E-11 . . . . . . . . . . 55 VAL N . 0.957 0.03 3.97E-10 3.43E-11 . . . . . . . . . . 56 ASP N . 0.934 0.011 6.66E-11 5.54E-10 . . . . . . . . . . 57 ALA N . 0.4 0 1.00E-09 8.19E-11 . . . . . . . . . . 58 ASP N . 0.939 0.019 5.48E-11 8.68E-11 . . . . . . . . . . 59 GLY N . 0.882 0.024 2.16E-11 1.96E-11 . . . . . . . . . . 60 ASN N . 0.943 0.022 3.14E-11 1.77E-10 . . . . . . . . . . 61 GLY N . 0.943 0.026 1.08E-10 2.90E-10 . . . . . . . . . . 62 THR N . 0.986 0.016 5.00E-14 5.19E-10 . . . . . . . . . . 63 ILE N . 0.953 0.024 3.92E-11 4.79E-10 . . . . . . . . . . 64 ASP N . 0.953 0.026 9.83E-12 4.81E-10 . . . . . . . . . . 65 PHE N . 0.943 0.024 1.23E-10 3.45E-10 . . . . . . . . . . 67 GLU N . 0.957 0.015 1.00E-09 6.74E-10 . . . . . . . . . . 68 PHE N . 0.962 0.02 3.53E-11 6.46E-10 . . . . . . . . . . 69 LEU N . 0.967 0.011 1.60E-10 1.49E-10 . . . . . . . . . . 70 THR N . 0.957 0.015 1.77E-11 1.35E-10 . . . . . . . . . . 71 MET N . 0.986 0.018 1.00E-09 4.18E-10 . . . . . . . . . . 74 ARG N . 0.901 0.01 1.47E-10 1.24E-10 . . . . . . . . . . 75 LYS N . 0.849 0.053 9.10E-10 4.11E-10 . . . . . . . . . . 76 MET N . 0.83 0.057 5.99E-10 2.50E-10 . . . . . . . . . . 79 THR N . 0.745 0.013 1.00E-09 2.00E-10 . . . . . . . . . . 80 ASP N . 0.764 0.012 1.00E-09 3.25E-10 . . . . . . . . . . 81 SER N . 0.854 0.011 1.00E-09 2.58E-10 . . . . . . . . . . 82 GLU N . 0.948 0.013 1.35E-10 7.98E-11 . . . . . . . . . . 83 GLU N . 0.915 0.007 9.84E-10 4.96E-10 . . . . . . . . . . 84 GLU N . 0.92 0.006 1.00E-09 2.02E-10 . . . . . . . . . . 85 ILE N . 0.943 0.006 9.80E-10 5.38E-10 . . . . . . . . . . 86 ARG N . 0.939 0.005 8.94E-10 3.55E-10 . . . . . . . . . . 87 GLU N . 0.962 0.011 3.92E-11 1.01E-10 . . . . . . . . . . 88 ALA N . 0.962 0.005 1.00E-09 5.10E-10 . . . . . . . . . . 89 PHE N . 0.981 0.009 2.47E-10 1.66E-10 . . . . . . . . . . 91 VAL N . 0.948 0.01 4.31E-11 6.50E-11 . . . . . . . . . . 92 PHE N . 0.943 0.014 4.70E-11 1.20E-10 . . . . . . . . . . 93 ASP N . 0.924 0.018 3.92E-11 7.94E-11 . . . . . . . . . . 94 LYS N . 0.882 0.015 1.57E-11 1.15E-10 . . . . . . . . . . 95 ASP N . 0.967 0.013 6.85E-11 6.62E-10 . . . . . . . . . . 96 GLY N . 0.957 0.019 9.83E-12 5.26E-10 . . . . . . . . . . 97 ASN N . 0.953 0.019 1.57E-11 4.77E-10 . . . . . . . . . . 98 GLY N . 0.953 0.03 2.16E-11 4.50E-10 . . . . . . . . . . 99 TYR N . 0.976 0.017 1.00E-09 6.88E-10 . . . . . . . . . . 100 ILE N . 0.896 0.026 2.55E-11 4.66E-10 . . . . . . . . . . 101 SER N . 0.962 0.038 1.77E-11 6.88E-10 . . . . . . . . . . 102 ALA N . 0.934 0.019 2.16E-11 6.04E-11 . . . . . . . . . . 103 ALA N . 0.972 0.012 3.53E-11 6.90E-10 . . . . . . . . . . 104 GLU N . 0.934 0.018 1.96E-11 6.43E-11 . . . . . . . . . . 105 LEU N . 0.972 0.01 1.16E-10 1.30E-10 . . . . . . . . . . 106 ARG N . 0.962 0.011 5.48E-11 2.13E-10 . . . . . . . . . . 107 HIS N . 0.967 0.011 7.44E-11 2.18E-10 . . . . . . . . . . 108 VAL N . 0.943 0.011 3.92E-11 1.44E-10 . . . . . . . . . . 109 MET N . 0.962 0.015 5.00E-14 3.04E-10 . . . . . . . . . . 110 THR N . 0.92 0.022 2.01E-12 8.91E-11 . . . . . . . . . . 111 ASN N . 0.967 0.016 5.00E-14 4.26E-10 . . . . . . . . . . 112 LEU N . 0.91 0.014 2.16E-11 2.30E-11 . . . . . . . . . . 113 GLY N . 0.91 0.018 5.29E-11 8.73E-11 . . . . . . . . . . 114 GLU N . 0.915 0.006 1.00E-09 5.71E-10 . . . . . . . . . . 115 LYS N . 0.693 0.012 7.44E-11 8.55E-12 . . . . . . . . . . 116 LEU N . 0.674 0.015 7.83E-11 1.67E-10 . . . . . . . . . . 117 THR N . 0.872 0.011 1.00E-09 5.39E-10 . . . . . . . . . . 118 ASP N . 0.915 0.029 5.48E-11 5.95E-10 . . . . . . . . . . 119 GLU N . 0.929 0.009 6.27E-11 6.05E-10 . . . . . . . . . . 120 GLU N . 0.924 0.013 4.31E-11 2.14E-10 . . . . . . . . . . 122 ASP N . 0.953 0.005 1.00E-09 4.04E-10 . . . . . . . . . . 123 GLU N . 0.948 0.007 8.03E-11 2.69E-10 . . . . . . . . . . 124 MET N . 0.948 0.008 1.25E-10 8.82E-11 . . . . . . . . . . 125 ILE N . 0.981 0.013 4.74E-10 3.05E-10 . . . . . . . . . . 126 ARG N . 0.986 0.006 1.00E-09 5.17E-10 . . . . . . . . . . 127 GLU N . 0.939 0.007 8.81E-11 3.48E-10 . . . . . . . . . . 128 ALA N . 0.934 0.014 4.70E-11 1.81E-10 . . . . . . . . . . 129 ASP N . 0.948 0.008 1.00E-09 6.79E-10 . . . . . . . . . . 131 ASP N . 0.92 0.016 4.90E-11 6.17E-11 . . . . . . . . . . 132 GLY N . 0.877 0.02 1.37E-11 1.32E-11 . . . . . . . . . . 133 ASP N . 0.92 0.02 5.00E-14 1.34E-11 . . . . . . . . . . 134 GLY N . 0.943 0.019 6.07E-11 5.03E-10 . . . . . . . . . . 135 GLN N . 0.957 0.01 4.31E-11 4.63E-10 . . . . . . . . . . 136 VAL N . 0.924 0.02 2.94E-11 1.45E-10 . . . . . . . . . . 137 ASN N . 0.953 0.025 3.96E-12 1.49E-10 . . . . . . . . . . 138 TYR N . 0.939 0.015 6.85E-11 1.94E-10 . . . . . . . . . . 139 GLU N . 0.939 0.009 1.18E-11 2.11E-11 . . . . . . . . . . 140 GLU N . 0.972 0.009 1.00E-09 5.92E-10 . . . . . . . . . . 141 PHE N . 0.957 0.008 1.00E-09 4.55E-10 . . . . . . . . . . 142 VAL N . 0.967 0.009 7.25E-11 2.37E-10 . . . . . . . . . . 144 MET N . 0.953 0.011 2.55E-11 7.99E-11 . . . . . . . . . . 145 MET N . 0.953 0.011 1.08E-10 1.57E-10 . . . . . . . . . . 146 THR N . 0.858 0.017 3.33E-11 1.61E-11 . . . . . . . . . . 147 ALA N . 0.74 0.005 1.00E-09 0.00E+00 . . . . . . . . . . 148 LYS N . 0.594 0.005 1.12E-10 4.03E-12 . . . . . . . . . . stop_ save_ save_methyl_order_parameters _Saveframe_category S2_parameters _Details ; NMR derived side-chain methyl model-free squared generalized order parameters for the symmetry axis of methyl groups of Calmodulin in complex with nNOSp determined with relaxation data obtained at 500 and 600 MHz (1H). ; loop_ _Software_label $Felix stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name calmodulin _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 4 LEU CD1 . 0.362 0.003 4.84E-11 7.07E-12 . . . . . . . . . . 4 LEU CD2 . 0.744 0.017 1.95E-11 3.06E-12 . . . . . . . . . . 9 ILE CD1 . 0.419 0.003 1.95E-11 1.43E-12 . . . . . . . . . . 9 ILE CG2 . 0.715 0.01 2.52E-11 2.30E-12 . . . . . . . . . . 10 ALA CB . 0.822 0.013 3.40E-11 2.52E-12 . . . . . . . . . . 18 LEU CD1 . 0.221 0.002 3.52E-11 3.22E-12 . . . . . . . . . . 18 LEU CD2 . 0.27 0 3.65E-11 2.15E-12 . . . . . . . . . . 26 THR CG2 . 0.553 0.003 9.30E-11 6.70E-12 . . . . . . . . . . 27 ILE CD1 . 0.8 0.034 3.71E-11 1.09E-11 . . . . . . . . . . 27 ILE CG2 . 0.8 0.026 3.33E-11 5.96E-12 . . . . . . . . . . 29 THR CG2 . 0.355 0.005 6.72E-11 4.34E-12 . . . . . . . . . . 32 LEU CD1 . 0.433 0.007 3.40E-11 6.30E-12 . . . . . . . . . . 34 THR CG2 . 0.581 0.007 5.15E-11 3.82E-12 . . . . . . . . . . 35 VAL CG1 . 0.758 0.02 5.22E-11 7.81E-12 . . . . . . . . . . 36 MET CE . 0.249 0.004 1.33E-11 6.17E-13 . . . . . . . . . . 39 LEU CD2 . 0.779 0.034 3.21E-11 9.23E-12 . . . . . . . . . . 48 LEU CD1 . 0.602 0.027 6.53E-11 3.02E-11 . . . . . . . . . . 48 LEU CD2 . 0.631 0.015 4.34E-11 8.02E-12 . . . . . . . . . . 51 MET CE . 0.285 0.002 1.01E-11 6.08E-13 . . . . . . . . . . 52 ILE CD1 . 0.242 0.005 1.95E-11 1.32E-12 . . . . . . . . . . 52 ILE CG2 . 0.645 0.009 4.34E-11 3.87E-12 . . . . . . . . . . 55 VAL CG1 . 0.489 0.002 5.34E-11 3.61E-12 . . . . . . . . . . 55 VAL CG2 . 0.419 0.005 4.65E-11 5.61E-12 . . . . . . . . . . 57 ALA CB . 0.051 0.005 2.83E-11 9.68E-13 . . . . . . . . . . 62 THR CG2 . 0.871 0.009 8.98E-11 1.43E-11 . . . . . . . . . . 63 ILE CD1 . 0.652 0.015 2.02E-11 3.84E-12 . . . . . . . . . . 63 ILE CG2 . 0.744 0.018 2.83E-11 4.65E-12 . . . . . . . . . . 69 LEU CD1 . 0.376 0.009 3.84E-11 9.28E-12 . . . . . . . . . . 70 THR CG2 . 0.532 0.006 4.90E-11 3.14E-12 . . . . . . . . . . 71 MET CE . 0.193 0 1.52E-11 5.51E-13 . . . . . . . . . . 72 MET CE . 0.348 0.003 1.20E-11 1.11E-12 . . . . . . . . . . 73 ALA CB . 0.772 0.016 3.46E-11 3.82E-12 . . . . . . . . . . 76 MET CE . 0.178 0 1.33E-11 4.54E-13 . . . . . . . . . . 79 THR CG2 . 0.32 0 5.97E-11 2.04E-12 . . . . . . . . . . 85 ILE CD1 . 0.433 0.005 2.58E-11 2.40E-12 . . . . . . . . . . 85 ILE CG2 . 0.723 0.014 2.14E-11 3.65E-12 . . . . . . . . . . 88 ALA CB . 0.885 0.026 6.10E-11 1.17E-11 . . . . . . . . . . 91 VAL CG1 . 0.793 0.019 6.47E-11 1.22E-11 . . . . . . . . . . 100 ILE CG2 . 0.708 0.024 3.77E-11 8.95E-12 . . . . . . . . . . 100 ILE CG2 . 0.793 0.027 3.21E-11 5.51E-12 . . . . . . . . . . 102 ALA CB . 0.906 0.02 3.46E-11 3.31E-12 . . . . . . . . . . 105 LEU CD1 . 0.285 0.004 4.84E-11 3.84E-12 . . . . . . . . . . 105 LEU CD2 . 0.256 0.002 4.15E-11 3.67E-12 . . . . . . . . . . 108 VAL CG1 . 0.595 0.008 5.15E-11 5.10E-12 . . . . . . . . . . 108 VAL CG2 . 0.56 0.007 3.15E-11 2.88E-12 . . . . . . . . . . 109 MET CE . 0.334 0 1.70E-11 8.18E-13 . . . . . . . . . . 110 THR CG2 . 0.624 0.007 4.53E-11 2.83E-12 . . . . . . . . . . 112 LEU CD2 . 0.482 0.009 4.40E-11 6.55E-12 . . . . . . . . . . 116 LEU CD1 . 0.235 0.009 6.35E-11 8.09E-12 . . . . . . . . . . 116 LEU CD2 . 0.263 0.004 4.40E-11 3.43E-12 . . . . . . . . . . 121 VAL CG2 . 0.511 0.005 4.72E-11 3.30E-12 . . . . . . . . . . 124 MET CE . 0.383 0.005 1.39E-11 7.40E-13 . . . . . . . . . . 125 ILE CD1 . 0.306 0.002 2.71E-11 1.68E-12 . . . . . . . . . . 128 ALA CB . 0.963 0.022 3.84E-11 3.85E-12 . . . . . . . . . . 130 ILE CD1 . 0.306 0 2.77E-11 1.39E-12 . . . . . . . . . . 130 ILE CG2 . 0.518 0.004 3.77E-11 1.75E-12 . . . . . . . . . . 136 VAL CG2 . 0.814 0.025 3.46E-11 5.37E-12 . . . . . . . . . . 142 VAL CG1 . 0.574 0.005 6.22E-11 4.16E-12 . . . . . . . . . . 142 VAL CG2 . 0.574 0.007 2.27E-11 2.40E-12 . . . . . . . . . . 144 MET CE . 0.68 0.009 7.63E-12 1.40E-12 . . . . . . . . . . 145 MET CE . 0.454 0.004 1.58E-11 1.04E-12 . . . . . . . . . . 146 THR CG2 . 0.56 0.005 4.65E-11 2.64E-12 . . . . . . . . . . 147 ALA CB . 0.433 0.002 3.96E-11 1.55E-12 . . . . . . . . . . stop_ save_