data_50238 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone (1H, 13C and 15N) Chemical Shift Assignments and 15N Relaxation Parameters for protein kinase Inhibitor alpha (PKIa) free state ; _BMRB_accession_number 50238 _BMRB_flat_file_name bmr50238.str _Entry_type original _Submission_date 2020-04-17 _Accession_date 2020-04-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone (1H, 13C and 15N) Chemical Shift Assignments and 15N Relaxation Parameters for PKIa free state' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Olivieri Cristina . . 2 Li Geoffrey C. . 3 'Veliparambil Subrahmanian' Manu . . 4 Veglia Gianluigi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count residual_dipolar_couplings 2 assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 351 "13C chemical shifts" 208 "15N chemical shifts" 74 "T1 relaxation values" 73 "T2 relaxation values" 73 "residual dipolar couplings" 146 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-05-15 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 50243 'protein kinase Inhibitor alpha (PKIa) free state' stop_ _Original_release_date 2020-04-23 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Multi-state recognition pathway of the intrinsically disordered protein kinase inhibitor by protein kinase A ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32338601 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Olivieri Cristina . . 2 Wang Yingjie . . 3 Li Geoffrey C. . 4 'Veliparambil Subrahmanian' Manu . . 5 Kim Jonggul . . 6 Stultz Benjamin R. . 7 Neibergall Matthew . . 8 Porcelli Fernando . . 9 Muretta Joseph M. . 10 Thomas David D. . 11 Gao Jiali . . 12 Blumenthal Donald K. . 13 Taylor Susan S. . 14 Veglia Gianluigi . . stop_ _Journal_abbreviation eLIFE _Journal_volume 9 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e55607 _Page_last e55607 _Year 2020 _Details . loop_ _Keyword 'Backbone assignment of IDP' 'Fast and slow dynamics' IDP 'PKA-C inhibitor' 'Solution NMR' TR-FRET stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name PKIa _Enzyme_commission_number 2.7.11.11 loop_ _Mol_system_component_name _Mol_label PKIA $entity_1 stop_ _System_molecular_weight 48944.14 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'PKIa binds PKA-C and inhibits the enzyme function' 'PKIa mediates the nuclear exportation of PKA-C by interaction with CRM1/RanGTP complex' stop_ _Database_query_date . _Details 'PKIa free' save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 7857.33 _Mol_thiol_state 'not present' loop_ _Biological_function 'cAMP-dependent protein kinase A inhibitor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; TDVETTYADFIASGRTGRRN AIHDILVSSASGNSNELALK LAGLDINKTEGEEDAQRSST EQSGEAQGEAAKSES ; loop_ _Residue_seq_code _Residue_label 1 THR 2 ASP 3 VAL 4 GLU 5 THR 6 THR 7 TYR 8 ALA 9 ASP 10 PHE 11 ILE 12 ALA 13 SER 14 GLY 15 ARG 16 THR 17 GLY 18 ARG 19 ARG 20 ASN 21 ALA 22 ILE 23 HIS 24 ASP 25 ILE 26 LEU 27 VAL 28 SER 29 SER 30 ALA 31 SER 32 GLY 33 ASN 34 SER 35 ASN 36 GLU 37 LEU 38 ALA 39 LEU 40 LYS 41 LEU 42 ALA 43 GLY 44 LEU 45 ASP 46 ILE 47 ASN 48 LYS 49 THR 50 GLU 51 GLY 52 GLU 53 GLU 54 ASP 55 ALA 56 GLN 57 ARG 58 SER 59 SER 60 THR 61 GLU 62 GLN 63 SER 64 GLY 65 GLU 66 ALA 67 GLN 68 GLY 69 GLU 70 ALA 71 ALA 72 LYS 73 SER 74 GLU 75 SER 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 UNP P61926 IPKA_RABIT . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Variant _Gene_mnemonic $entity_1 rabbit 9986 Eukaryota Metazoa Oryctolagus cuniculus alpha PKIA stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21(DE3) plasmid pT7-7 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Sample for the backbone assignment of PKIa free in solution' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 0.65 mM 0.5 0.8 '[U-13C; U-15N]' 'potassium phosphate' 20 mM . . 'natural abundance' 'potassium chloride' 90 mM . . 'natural abundance' 'magnesium chloride' 10 mM . . 'natural abundance' DTT 10 mM . . 'natural abundance' 'sodium azide' 1 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Sample for the T1, T2 and HX-NOE experiments of PKIa free in solution' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 0.45 mM 0.3 0.6 '[U-15N; U-2H]' 'potassium phosphate' 20 mM . . 'natural abundance' 'potassium chloride' 90 mM . . 'natural abundance' 'magnesium chloride' 10 mM . . 'natural abundance' DTT 10 mM . . 'natural abundance' 'sodium azide' 1 mM . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'Sample for RDC measurements of PKIa alone in polyacrylamide stretched gel and bicelle' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 0.3 mM 0.2 0.4 [U-15N] 'potassium phosphate' 20 mM . . 'natural abundance' 'potassium chloride' 90 mM . . 'natural abundance' 'magnesium chloride' 10 mM . . 'natural abundance' DTT 10 mM . . 'natural abundance' 'sodium azide' 1 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Task 'data analysis' processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRDraw _Version . loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name SPARKY _Version NMRFam loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 850 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 900 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY-HSQC' _Sample_label $sample_1 save_ save_3D_CC(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_T1/R1_relaxation_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1/R1 relaxation' _Sample_label $sample_2 save_ save_T2/R2_relaxation_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2/R2 relaxation' _Sample_label $sample_2 save_ save_1H-15N_heteronoe_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N heteronoe' _Sample_label $sample_2 save_ save_RDC_12 _Saveframe_category NMR_applied_experiment _Experiment_name RDC _Sample_label $sample_3 save_ save_RDC_13 _Saveframe_category NMR_applied_experiment _Experiment_name RDC _Sample_label $sample_3 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' 0.24 . M pH 6.5 . pH pressure 1 . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 na indirect . . . 0.2514 DSS H 1 'methyl protons' ppm 0 external indirect . . . 1 DSS N 15 'methyl protons' ppm 0 na indirect . . . 0.1013 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 $software_2 $software_3 $software_4 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HN(CO)CA' '3D 1H-15N NOESY-HSQC' '3D 1H-15N TOCSY-HSQC' '3D CC(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name PKIA _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 THR CA C 61.967 0.17 . 2 1 1 THR CB C 69.664 0.09 . 3 1 1 THR CG2 C 21.261 0.08 . 4 2 2 ASP H H 8.551 0.00 . 5 2 2 ASP HA H 4.658 0.01 . 6 2 2 ASP HB2 H 2.679 0.02 . 7 2 2 ASP HB3 H 2.681 0.02 . 8 2 2 ASP CA C 54.617 0.06 . 9 2 2 ASP CB C 41.107 0.07 . 10 2 2 ASP N N 123.052 0.02 . 11 3 3 VAL H H 8.143 0.01 . 12 3 3 VAL HA H 4.117 0.00 . 13 3 3 VAL HB H 2.103 0.02 . 14 3 3 VAL HG1 H 1.129 0.04 . 15 3 3 VAL HG2 H 0.947 0.01 . 16 3 3 VAL CA C 62.618 0.09 . 17 3 3 VAL CB C 32.857 0.05 . 18 3 3 VAL CG1 C 20.990 0.08 . 19 3 3 VAL CG2 C 20.176 0.08 . 20 3 3 VAL N N 119.782 0.03 . 21 4 4 GLU H H 8.488 0.01 . 22 4 4 GLU HA H 4.242 0.09 . 23 4 4 GLU HB2 H 2.026 0.00 . 24 4 4 GLU HB3 H 1.997 0.00 . 25 4 4 GLU HG2 H 2.284 0.02 . 26 4 4 GLU HG3 H 2.236 0.03 . 27 4 4 GLU CA C 56.969 0.05 . 28 4 4 GLU CB C 30.380 0.12 . 29 4 4 GLU CG C 36.246 0.08 . 30 4 4 GLU N N 124.145 0.01 . 31 5 5 THR H H 8.233 0.01 . 32 5 5 THR HA H 4.313 0.02 . 33 5 5 THR HB H 4.173 0.00 . 34 5 5 THR HG2 H 1.144 0.02 . 35 5 5 THR CA C 62.422 0.09 . 36 5 5 THR CB C 69.774 0.09 . 37 5 5 THR CG2 C 21.269 0.08 . 38 5 5 THR N N 115.865 0.02 . 39 6 6 THR H H 8.203 0.01 . 40 6 6 THR HA H 4.322 0.00 . 41 6 6 THR HB H 4.171 0.02 . 42 6 6 THR HG2 H 1.155 0.01 . 43 6 6 THR CA C 62.343 0.08 . 44 6 6 THR CB C 69.949 0.06 . 45 6 6 THR CG2 C 21.373 0.08 . 46 6 6 THR N N 116.526 0.03 . 47 7 7 TYR H H 8.300 0.01 . 48 7 7 TYR HA H 4.509 0.02 . 49 7 7 TYR HB2 H 3.069 0.02 . 50 7 7 TYR HB3 H 3.035 0.02 . 51 7 7 TYR CA C 58.850 0.11 . 52 7 7 TYR CB C 38.523 0.13 . 53 7 7 TYR N N 122.590 0.02 . 54 8 8 ALA H H 8.174 0.01 . 55 8 8 ALA HA H 4.177 0.02 . 56 8 8 ALA HB H 1.349 0.01 . 57 8 8 ALA CA C 53.491 0.09 . 58 8 8 ALA CB C 19.072 0.14 . 59 8 8 ALA N N 123.891 0.01 . 60 9 9 ASP H H 8.107 0.00 . 61 9 9 ASP HA H 4.492 0.01 . 62 9 9 ASP HB2 H 2.653 0.01 . 63 9 9 ASP HB3 H 2.623 0.01 . 64 9 9 ASP CA C 55.239 0.11 . 65 9 9 ASP CB C 41.008 0.10 . 66 9 9 ASP N N 118.660 0.02 . 67 10 10 PHE H H 8.045 0.01 . 68 10 10 PHE HA H 4.499 0.01 . 69 10 10 PHE HB2 H 3.159 0.02 . 70 10 10 PHE HB3 H 3.118 0.02 . 71 10 10 PHE HE1 H 7.167 0.02 . 72 10 10 PHE HE2 H 7.155 0.05 . 73 10 10 PHE CA C 58.877 0.12 . 74 10 10 PHE CB C 39.222 0.08 . 75 10 10 PHE N N 120.716 0.05 . 76 11 11 ILE H H 8.004 0.01 . 77 11 11 ILE HA H 4.034 0.08 . 78 11 11 ILE HB H 1.829 0.02 . 79 11 11 ILE HG12 H 1.506 0.07 . 80 11 11 ILE HG13 H 1.054 0.08 . 81 11 11 ILE HG2 H 0.850 0.02 . 82 11 11 ILE HD1 H 0.800 0.00 . 83 11 11 ILE CA C 61.702 0.06 . 84 11 11 ILE CB C 37.940 0.18 . 85 11 11 ILE CG1 C 26.779 0.08 . 86 11 11 ILE CG2 C 16.950 0.08 . 87 11 11 ILE CD1 C 11.915 0.08 . 88 11 11 ILE N N 121.753 0.02 . 89 12 12 ALA H H 8.041 0.67 . 90 12 12 ALA HA H 4.233 0.00 . 91 12 12 ALA HB H 1.443 0.01 . 92 12 12 ALA CA C 53.339 0.06 . 93 12 12 ALA CB C 18.975 0.15 . 94 12 12 ALA N N 126.018 0.02 . 95 13 13 SER H H 8.097 0.00 . 96 13 13 SER HA H 4.387 0.01 . 97 13 13 SER HB2 H 3.933 0.00 . 98 13 13 SER HB3 H 3.904 0.01 . 99 13 13 SER HG H 5.047 0.00 . 100 13 13 SER CA C 59.152 0.11 . 101 13 13 SER CB C 63.703 0.10 . 102 13 13 SER N N 113.834 0.01 . 103 14 14 GLY H H 8.220 0.01 . 104 14 14 GLY HA2 H 3.973 0.01 . 105 14 14 GLY HA3 H 3.961 0.00 . 106 14 14 GLY CA C 45.647 0.05 . 107 14 14 GLY N N 110.334 0.02 . 108 15 15 ARG H H 8.095 0.01 . 109 15 15 ARG HA H 4.356 0.00 . 110 15 15 ARG HB2 H 1.890 0.00 . 111 15 15 ARG HB3 H 1.849 0.00 . 112 15 15 ARG HG2 H 1.673 0.02 . 113 15 15 ARG HG3 H 1.633 0.03 . 114 15 15 ARG HD2 H 3.179 0.00 . 115 15 15 ARG HD3 H 3.148 0.00 . 116 15 15 ARG CA C 56.626 0.09 . 117 15 15 ARG CB C 30.632 0.17 . 118 15 15 ARG CG C 26.688 0.08 . 119 15 15 ARG CD C 43.180 0.08 . 120 15 15 ARG N N 120.061 0.01 . 121 16 16 THR H H 8.111 0.01 . 122 16 16 THR HA H 4.359 0.03 . 123 16 16 THR HB H 3.927 0.02 . 124 16 16 THR HG1 H 5.065 0.00 . 125 16 16 THR HG2 H 1.481 0.00 . 126 16 16 THR CA C 62.113 0.15 . 127 16 16 THR CB C 69.817 0.06 . 128 16 16 THR CG2 C 21.172 0.08 . 129 16 16 THR N N 113.533 0.03 . 130 17 17 GLY H H 8.371 0.00 . 131 17 17 GLY HA2 H 4.009 0.00 . 132 17 17 GLY HA3 H 3.975 0.00 . 133 17 17 GLY CA C 45.423 0.06 . 134 17 17 GLY N N 110.862 0.02 . 135 18 18 ARG H H 8.321 0.01 . 136 18 18 ARG HA H 4.119 0.14 . 137 18 18 ARG CA C 56.621 0.08 . 138 18 18 ARG CB C 30.498 0.14 . 139 18 18 ARG CG C 26.526 0.08 . 140 18 18 ARG CD C 43.064 0.08 . 141 18 18 ARG N N 121.052 0.02 . 142 19 19 ARG H H 8.466 0.00 . 143 19 19 ARG HA H 4.316 0.02 . 144 19 19 ARG HB2 H 1.788 0.04 . 145 19 19 ARG HB3 H 1.749 0.03 . 146 19 19 ARG HG2 H 1.635 0.00 . 147 19 19 ARG HG3 H 1.591 0.01 . 148 19 19 ARG HD2 H 3.188 0.00 . 149 19 19 ARG HD3 H 3.210 0.00 . 150 19 19 ARG CA C 56.464 0.14 . 151 19 19 ARG CB C 30.852 0.23 . 152 19 19 ARG CG C 26.605 0.08 . 153 19 19 ARG CD C 43.130 0.08 . 154 19 19 ARG N N 122.241 0.02 . 155 20 20 ASN H H 8.502 0.01 . 156 20 20 ASN HA H 4.692 0.02 . 157 20 20 ASN HB2 H 2.833 0.01 . 158 20 20 ASN HB3 H 2.792 0.01 . 159 20 20 ASN CA C 53.373 0.06 . 160 20 20 ASN CB C 38.997 0.08 . 161 20 20 ASN N N 119.919 0.02 . 162 21 21 ALA H H 8.266 0.01 . 163 21 21 ALA HA H 4.299 0.01 . 164 21 21 ALA HB H 1.366 0.01 . 165 21 21 ALA CA C 52.855 0.09 . 166 21 21 ALA CB C 19.293 0.13 . 167 21 21 ALA N N 124.371 0.01 . 168 22 22 ILE H H 8.036 0.01 . 169 22 22 ILE HA H 4.056 0.00 . 170 22 22 ILE HB H 1.818 0.01 . 171 22 22 ILE HG12 H 1.548 0.00 . 172 22 22 ILE HG13 H 1.141 0.01 . 173 22 22 ILE HG2 H 0.839 0.01 . 174 22 22 ILE HD1 H 0.825 0.03 . 175 22 22 ILE CA C 61.676 0.09 . 176 22 22 ILE CB C 38.241 0.33 . 177 22 22 ILE CG1 C 26.831 0.08 . 178 22 22 ILE CD1 C 12.329 0.08 . 179 22 22 ILE N N 118.976 0.02 . 180 23 23 HIS H H 8.236 0.02 . 181 23 23 HIS HA H 4.641 0.00 . 182 23 23 HIS HB2 H 3.179 0.03 . 183 23 23 HIS HB3 H 3.130 0.02 . 184 23 23 HIS CA C 56.115 0.09 . 185 23 23 HIS CB C 30.677 0.00 . 186 23 23 HIS N N 121.625 0.06 . 187 24 24 ASP H H 8.200 0.02 . 188 24 24 ASP HA H 4.318 0.06 . 189 24 24 ASP HB2 H 1.861 0.01 . 190 24 24 ASP HB3 H 1.810 0.01 . 191 24 24 ASP CA C 54.896 0.09 . 192 24 24 ASP CB C 41.106 0.09 . 193 24 24 ASP N N 121.249 0.03 . 194 25 25 ILE H H 8.046 0.01 . 195 25 25 ILE HA H 4.119 0.01 . 196 25 25 ILE HB H 1.884 0.02 . 197 25 25 ILE HG12 H 1.513 0.04 . 198 25 25 ILE HG13 H 1.172 0.01 . 199 25 25 ILE HG2 H 0.900 0.02 . 200 25 25 ILE HD1 H 0.860 0.01 . 201 25 25 ILE CA C 61.663 0.07 . 202 25 25 ILE CB C 38.567 0.13 . 203 25 25 ILE CG1 C 26.840 0.08 . 204 25 25 ILE CG2 C 17.108 0.11 . 205 25 25 ILE CD1 C 12.729 0.08 . 206 25 25 ILE N N 120.588 0.03 . 207 26 26 LEU H H 8.270 0.01 . 208 26 26 LEU HA H 4.369 0.00 . 209 26 26 LEU HB2 H 1.695 0.01 . 210 26 26 LEU HB3 H 1.650 0.02 . 211 26 26 LEU HG H 1.526 0.05 . 212 26 26 LEU HD1 H 0.902 0.01 . 213 26 26 LEU HD2 H 0.859 0.02 . 214 26 26 LEU CA C 55.451 0.07 . 215 26 26 LEU CB C 42.022 0.29 . 216 26 26 LEU CG C 26.589 0.08 . 217 26 26 LEU CD1 C 24.383 0.08 . 218 26 26 LEU CD2 C 23.026 0.08 . 219 26 26 LEU N N 125.219 0.02 . 220 27 27 VAL H H 8.076 0.01 . 221 27 27 VAL HA H 4.121 0.02 . 222 27 27 VAL HB H 2.111 0.01 . 223 27 27 VAL HG1 H 0.940 0.02 . 224 27 27 VAL HG2 H 0.904 0.03 . 225 27 27 VAL CA C 62.444 0.15 . 226 27 27 VAL CB C 32.791 0.08 . 227 27 27 VAL CG1 C 20.562 0.08 . 228 27 27 VAL CG2 C 20.169 0.08 . 229 27 27 VAL N N 120.793 0.03 . 230 28 28 SER H H 8.328 0.01 . 231 28 28 SER HA H 4.466 0.02 . 232 28 28 SER HB2 H 3.911 0.01 . 233 28 28 SER HB3 H 3.873 0.01 . 234 28 28 SER CA C 58.534 0.15 . 235 28 28 SER CB C 63.829 0.10 . 236 28 28 SER N N 118.883 0.03 . 237 29 29 SER H H 8.340 0.01 . 238 29 29 SER HA H 4.497 0.01 . 239 29 29 SER HB2 H 3.918 0.05 . 240 29 29 SER HB3 H 3.884 0.04 . 241 29 29 SER CA C 58.607 0.13 . 242 29 29 SER CB C 63.735 0.11 . 243 29 29 SER N N 117.977 0.03 . 244 30 30 ALA H H 8.316 0.01 . 245 30 30 ALA HA H 4.419 0.01 . 246 30 30 ALA HB H 1.430 0.00 . 247 30 30 ALA CA C 52.877 0.06 . 248 30 30 ALA CB C 19.088 0.21 . 249 30 30 ALA N N 125.919 0.02 . 250 31 31 SER H H 8.232 0.01 . 251 31 31 SER HA H 4.400 0.04 . 252 31 31 SER HB2 H 3.915 0.02 . 253 31 31 SER HB3 H 3.886 0.03 . 254 31 31 SER CA C 58.642 0.15 . 255 31 31 SER CB C 63.781 0.13 . 256 31 31 SER N N 114.551 0.02 . 257 32 32 GLY H H 8.345 0.01 . 258 32 32 GLY HA2 H 4.013 0.02 . 259 32 32 GLY HA3 H 3.980 0.02 . 260 32 32 GLY CA C 45.584 0.06 . 261 32 32 GLY N N 110.556 0.02 . 262 33 33 ASN H H 8.318 0.01 . 263 33 33 ASN HA H 4.498 0.04 . 264 33 33 ASN HB2 H 2.845 0.00 . 265 33 33 ASN HB3 H 2.806 0.00 . 266 33 33 ASN CA C 53.184 0.06 . 267 33 33 ASN CB C 39.084 0.08 . 268 33 33 ASN N N 118.724 0.02 . 269 34 34 SER H H 8.419 0.01 . 270 34 34 SER HA H 4.441 0.08 . 271 34 34 SER HB2 H 3.937 0.02 . 272 34 34 SER HB3 H 3.899 0.02 . 273 34 34 SER CA C 59.140 0.13 . 274 34 34 SER CB C 63.503 0.10 . 275 34 34 SER N N 116.652 0.02 . 276 35 35 ASN H H 8.524 0.02 . 277 35 35 ASN HA H 4.397 0.00 . 278 35 35 ASN HB2 H 2.854 0.00 . 279 35 35 ASN HB3 H 2.816 0.01 . 280 35 35 ASN HD21 H 7.634 0.00 . 281 35 35 ASN CA C 54.050 0.05 . 282 35 35 ASN CB C 38.658 0.08 . 283 35 35 ASN N N 120.956 0.02 . 284 36 36 GLU H H 8.340 0.01 . 285 36 36 GLU HA H 4.162 0.00 . 286 36 36 GLU HB2 H 1.997 0.04 . 287 36 36 GLU HB3 H 1.957 0.04 . 288 36 36 GLU HG2 H 2.282 0.01 . 289 36 36 GLU HG3 H 2.244 0.01 . 290 36 36 GLU HE2 H 2.855 0.01 . 291 36 36 GLU CA C 58.111 0.14 . 292 36 36 GLU CB C 29.975 0.16 . 293 36 36 GLU CG C 36.046 0.08 . 294 36 36 GLU N N 120.774 0.02 . 295 37 37 LEU H H 8.105 0.01 . 296 37 37 LEU HA H 4.191 0.03 . 297 37 37 LEU HB2 H 1.704 0.04 . 298 37 37 LEU HB3 H 1.628 0.00 . 299 37 37 LEU HG H 1.433 0.06 . 300 37 37 LEU HD1 H 0.919 0.00 . 301 37 37 LEU HD2 H 0.884 0.00 . 302 37 37 LEU CA C 56.403 0.07 . 303 37 37 LEU CB C 41.803 0.20 . 304 37 37 LEU CG C 26.462 0.08 . 305 37 37 LEU CD1 C 23.877 0.08 . 306 37 37 LEU CD2 C 23.428 0.08 . 307 37 37 LEU N N 121.574 0.02 . 308 38 38 ALA H H 8.025 0.01 . 309 38 38 ALA HA H 4.203 0.02 . 310 38 38 ALA HB H 1.448 0.01 . 311 38 38 ALA CA C 53.635 0.08 . 312 38 38 ALA CB C 18.601 0.17 . 313 38 38 ALA N N 122.646 0.02 . 314 39 39 LEU H H 7.921 0.01 . 315 39 39 LEU HA H 4.210 0.02 . 316 39 39 LEU HB2 H 1.709 0.02 . 317 39 39 LEU HB3 H 1.671 0.02 . 318 39 39 LEU HG H 1.531 0.05 . 319 39 39 LEU HD1 H 0.906 0.00 . 320 39 39 LEU HD2 H 0.872 0.02 . 321 39 39 LEU CA C 56.161 0.12 . 322 39 39 LEU CB C 42.157 0.07 . 323 39 39 LEU CG C 26.461 0.08 . 324 39 39 LEU CD1 C 24.340 0.08 . 325 39 39 LEU CD2 C 22.813 0.08 . 326 39 39 LEU N N 119.581 0.01 . 327 40 40 LYS H H 8.044 0.00 . 328 40 40 LYS HA H 4.239 0.02 . 329 40 40 LYS HB2 H 1.863 0.03 . 330 40 40 LYS HB3 H 1.825 0.03 . 331 40 40 LYS HG2 H 1.502 0.01 . 332 40 40 LYS HG3 H 1.461 0.01 . 333 40 40 LYS CA C 57.202 0.05 . 334 40 40 LYS CB C 32.569 0.13 . 335 40 40 LYS CG C 24.255 0.08 . 336 40 40 LYS CD C 28.411 0.08 . 337 40 40 LYS CE C 41.812 0.08 . 338 40 40 LYS N N 121.149 0.02 . 339 41 41 LEU H H 8.175 0.01 . 340 41 41 LEU HA H 4.279 0.01 . 341 41 41 LEU HB2 H 1.701 0.02 . 342 41 41 LEU HB3 H 1.653 0.02 . 343 41 41 LEU HG H 1.631 0.00 . 344 41 41 LEU HD1 H 0.905 0.01 . 345 41 41 LEU HD2 H 0.874 0.01 . 346 41 41 LEU CA C 55.625 0.08 . 347 41 41 LEU CB C 41.915 0.32 . 348 41 41 LEU CG C 26.291 0.08 . 349 41 41 LEU CD1 C 24.511 0.08 . 350 41 41 LEU CD2 C 22.559 0.08 . 351 41 41 LEU N N 121.710 0.02 . 352 42 42 ALA H H 8.011 0.01 . 353 42 42 ALA HA H 4.292 0.01 . 354 42 42 ALA HB H 1.442 0.01 . 355 42 42 ALA CA C 52.982 0.10 . 356 42 42 ALA CB C 19.065 0.20 . 357 42 42 ALA N N 123.117 0.02 . 358 43 43 GLY H H 8.173 0.00 . 359 43 43 GLY HA2 H 3.959 0.01 . 360 43 43 GLY HA3 H 3.946 0.01 . 361 43 43 GLY CA C 45.577 0.07 . 362 43 43 GLY N N 107.190 0.01 . 363 44 44 LEU H H 7.963 0.12 . 364 44 44 LEU HA H 4.332 0.03 . 365 44 44 LEU HB2 H 1.635 0.01 . 366 44 44 LEU HB3 H 1.614 0.02 . 367 44 44 LEU HD1 H 0.898 0.01 . 368 44 44 LEU HD2 H 0.877 0.02 . 369 44 44 LEU CA C 55.178 0.06 . 370 44 44 LEU CB C 42.426 0.34 . 371 44 44 LEU CG C 26.237 0.08 . 372 44 44 LEU CD1 C 24.456 0.08 . 373 44 44 LEU CD2 C 22.760 0.08 . 374 44 44 LEU N N 121.035 0.02 . 375 45 45 ASP H H 8.393 0.01 . 376 45 45 ASP HA H 4.606 0.01 . 377 45 45 ASP HB2 H 2.699 0.01 . 378 45 45 ASP HB3 H 2.654 0.02 . 379 45 45 ASP CA C 54.205 0.11 . 380 45 45 ASP CB C 40.925 0.18 . 381 45 45 ASP N N 121.090 0.02 . 382 46 46 ILE H H 7.956 0.01 . 383 46 46 ILE HA H 4.172 0.02 . 384 46 46 ILE HB H 1.898 0.01 . 385 46 46 ILE HG12 H 1.413 0.01 . 386 46 46 ILE HG13 H 1.178 0.01 . 387 46 46 ILE HG2 H 0.917 0.01 . 388 46 46 ILE HD1 H 0.884 0.01 . 389 46 46 ILE CA C 61.536 0.06 . 390 46 46 ILE CB C 38.557 0.32 . 391 46 46 ILE CG1 C 26.545 0.08 . 392 46 46 ILE CG2 C 17.215 0.08 . 393 46 46 ILE CD1 C 12.890 0.08 . 394 46 46 ILE N N 120.138 0.01 . 395 47 47 ASN H H 8.477 0.01 . 396 47 47 ASN HA H 4.239 0.09 . 397 47 47 ASN HB2 H 2.782 0.04 . 398 47 47 ASN HB3 H 2.738 0.05 . 399 47 47 ASN CA C 53.476 0.05 . 400 47 47 ASN CB C 38.999 0.08 . 401 47 47 ASN N N 121.635 0.02 . 402 48 48 LYS H H 8.190 0.01 . 403 48 48 LYS HA H 4.391 0.01 . 404 48 48 LYS HB2 H 1.857 0.02 . 405 48 48 LYS HB3 H 1.784 0.01 . 406 48 48 LYS HG2 H 1.440 0.02 . 407 48 48 LYS HG3 H 1.404 0.02 . 408 48 48 LYS CA C 56.521 0.11 . 409 48 48 LYS CB C 32.992 0.22 . 410 48 48 LYS CG C 24.087 0.08 . 411 48 48 LYS CD C 28.496 0.08 . 412 48 48 LYS CE C 41.898 0.08 . 413 48 48 LYS N N 122.115 0.03 . 414 49 49 THR H H 8.295 0.01 . 415 49 49 THR HA H 4.362 0.00 . 416 49 49 THR HB H 4.228 0.00 . 417 49 49 THR HG2 H 1.212 0.02 . 418 49 49 THR CA C 62.057 0.13 . 419 49 49 THR CB C 69.806 0.09 . 420 49 49 THR CG2 C 21.340 0.08 . 421 49 49 THR N N 116.006 0.02 . 422 50 50 GLU H H 8.510 0.01 . 423 50 50 GLU HA H 4.338 0.00 . 424 50 50 GLU HB2 H 2.043 0.12 . 425 50 50 GLU HB3 H 1.946 0.08 . 426 50 50 GLU HG2 H 2.269 0.03 . 427 50 50 GLU HG3 H 2.248 0.03 . 428 50 50 GLU CA C 56.916 0.05 . 429 50 50 GLU CB C 30.501 0.11 . 430 50 50 GLU CG C 35.960 0.08 . 431 50 50 GLU N N 123.569 0.02 . 432 51 51 GLY H H 8.503 0.00 . 433 51 51 GLY HA2 H 4.027 0.01 . 434 51 51 GLY HA3 H 3.990 0.02 . 435 51 51 GLY CA C 45.437 0.05 . 436 51 51 GLY N N 110.328 0.02 . 437 52 52 GLU H H 8.206 0.01 . 438 52 52 GLU HA H 4.345 0.01 . 439 52 52 GLU HB2 H 2.047 0.00 . 440 52 52 GLU CA C 56.781 0.10 . 441 52 52 GLU CB C 30.677 0.20 . 442 52 52 GLU CG C 36.073 0.08 . 443 52 52 GLU N N 120.664 0.02 . 444 53 53 GLU H H 8.606 0.00 . 445 53 53 GLU HA H 4.267 0.02 . 446 53 53 GLU HB2 H 2.022 0.01 . 447 53 53 GLU HB3 H 1.988 0.01 . 448 53 53 GLU HG2 H 2.295 0.01 . 449 53 53 GLU HG3 H 2.264 0.01 . 450 53 53 GLU CA C 57.028 0.27 . 451 53 53 GLU CB C 30.382 0.11 . 452 53 53 GLU CG C 36.004 0.08 . 453 53 53 GLU N N 121.756 0.02 . 454 54 54 ASP H H 8.364 0.07 . 455 54 54 ASP HA H 4.558 0.02 . 456 54 54 ASP HB2 H 2.689 0.01 . 457 54 54 ASP HB3 H 2.654 0.01 . 458 54 54 ASP CA C 54.709 0.11 . 459 54 54 ASP CB C 41.144 0.11 . 460 54 54 ASP N N 121.318 0.06 . 461 55 55 ALA H H 8.211 0.02 . 462 55 55 ALA HA H 4.270 0.01 . 463 55 55 ALA HB H 1.421 0.01 . 464 55 55 ALA CA C 53.056 0.18 . 465 55 55 ALA CB C 19.108 0.25 . 466 55 55 ALA N N 124.373 0.14 . 467 56 56 GLN H H 8.307 0.00 . 468 56 56 GLN HA H 4.291 0.00 . 469 56 56 GLN HB2 H 2.100 0.04 . 470 56 56 GLN HB3 H 2.032 0.01 . 471 56 56 GLN HG2 H 2.413 0.02 . 472 56 56 GLN HG3 H 2.365 0.01 . 473 56 56 GLN CA C 56.244 0.06 . 474 56 56 GLN CB C 29.376 0.21 . 475 56 56 GLN CG C 33.883 0.08 . 476 56 56 GLN N N 118.380 0.02 . 477 57 57 ARG H H 8.181 0.01 . 478 57 57 ARG HA H 4.298 0.02 . 479 57 57 ARG HB2 H 1.902 0.12 . 480 57 57 ARG HB3 H 1.927 0.14 . 481 57 57 ARG HG2 H 1.441 0.02 . 482 57 57 ARG HG3 H 1.481 0.14 . 483 57 57 ARG CA C 56.611 0.11 . 484 57 57 ARG CB C 30.704 0.25 . 485 57 57 ARG CG C 26.758 0.08 . 486 57 57 ARG CD C 43.127 0.08 . 487 57 57 ARG N N 121.874 0.02 . 488 58 58 SER H H 8.401 0.02 . 489 58 58 SER HA H 4.452 0.07 . 490 58 58 SER HB2 H 3.921 0.01 . 491 58 58 SER HB3 H 3.880 0.00 . 492 58 58 SER CA C 58.612 0.10 . 493 58 58 SER CB C 63.722 0.13 . 494 58 58 SER N N 116.868 0.02 . 495 59 59 SER H H 8.432 0.00 . 496 59 59 SER HA H 4.530 0.03 . 497 59 59 SER HB2 H 3.942 0.02 . 498 59 59 SER HB3 H 3.923 0.00 . 499 59 59 SER CA C 58.735 0.14 . 500 59 59 SER CB C 63.689 0.12 . 501 59 59 SER N N 117.960 0.02 . 502 60 60 THR H H 8.222 0.01 . 503 60 60 THR HA H 4.335 0.04 . 504 60 60 THR HB H 4.205 0.01 . 505 60 60 THR HG1 H 5.050 0.00 . 506 60 60 THR HG2 H 1.190 0.01 . 507 60 60 THR CA C 62.284 0.09 . 508 60 60 THR CB C 69.609 0.05 . 509 60 60 THR CG2 C 21.316 0.08 . 510 60 60 THR N N 115.433 0.02 . 511 61 61 GLU H H 8.343 0.00 . 512 61 61 GLU HA H 4.322 0.01 . 513 61 61 GLU HB2 H 2.011 0.03 . 514 61 61 GLU HB3 H 1.969 0.02 . 515 61 61 GLU HG2 H 2.287 0.02 . 516 61 61 GLU HG3 H 2.249 0.02 . 517 61 61 GLU CA C 56.932 0.06 . 518 61 61 GLU CB C 30.426 0.13 . 519 61 61 GLU CG C 36.070 0.08 . 520 61 61 GLU N N 123.114 0.02 . 521 62 62 GLN H H 8.421 0.01 . 522 62 62 GLN HA H 4.378 0.01 . 523 62 62 GLN HB2 H 2.150 0.00 . 524 62 62 GLN HB3 H 2.011 0.00 . 525 62 62 GLN HG2 H 2.370 0.04 . 526 62 62 GLN HG3 H 2.342 0.04 . 527 62 62 GLN CA C 55.982 0.08 . 528 62 62 GLN CB C 29.624 0.23 . 529 62 62 GLN CG C 33.712 0.08 . 530 62 62 GLN N N 121.422 0.04 . 531 63 63 SER H H 8.421 0.01 . 532 63 63 SER HA H 4.440 0.02 . 533 63 63 SER HB2 H 3.933 0.01 . 534 63 63 SER HB3 H 3.893 0.01 . 535 63 63 SER CA C 58.733 0.15 . 536 63 63 SER CB C 63.847 0.10 . 537 63 63 SER N N 117.257 0.01 . 538 64 64 GLY H H 8.470 0.00 . 539 64 64 GLY HA2 H 3.998 0.02 . 540 64 64 GLY HA3 H 3.969 0.02 . 541 64 64 GLY CA C 45.428 0.06 . 542 64 64 GLY N N 111.028 0.02 . 543 65 65 GLU H H 8.323 0.00 . 544 65 65 GLU HA H 4.140 0.14 . 545 65 65 GLU HB2 H 2.028 0.03 . 546 65 65 GLU HB3 H 1.947 0.01 . 547 65 65 GLU HG2 H 2.288 0.01 . 548 65 65 GLU HG3 H 2.238 0.00 . 549 65 65 GLU CA C 56.668 0.06 . 550 65 65 GLU CB C 30.610 0.19 . 551 65 65 GLU CG C 35.919 0.08 . 552 65 65 GLU N N 120.959 0.06 . 553 66 66 ALA H H 8.406 0.01 . 554 66 66 ALA HA H 4.298 0.00 . 555 66 66 ALA HB H 1.394 0.02 . 556 66 66 ALA CA C 52.700 0.05 . 557 66 66 ALA CB C 18.999 0.18 . 558 66 66 ALA N N 125.196 0.02 . 559 67 67 GLN H H 8.394 0.01 . 560 67 67 GLN HA H 4.335 0.02 . 561 67 67 GLN HB2 H 2.085 0.07 . 562 67 67 GLN HB3 H 1.970 0.03 . 563 67 67 GLN HG2 H 2.417 0.00 . 564 67 67 GLN HG3 H 2.383 0.00 . 565 67 67 GLN CA C 56.031 0.05 . 566 67 67 GLN CB C 29.734 0.19 . 567 67 67 GLN CG C 33.635 0.08 . 568 67 67 GLN N N 119.708 0.02 . 569 68 68 GLY H H 8.398 0.01 . 570 68 68 GLY HA2 H 4.002 0.02 . 571 68 68 GLY HA3 H 3.957 0.01 . 572 68 68 GLY CA C 45.484 0.10 . 573 68 68 GLY N N 109.970 0.02 . 574 69 69 GLU H H 8.277 0.01 . 575 69 69 GLU HA H 4.315 0.02 . 576 69 69 GLU HB2 H 1.962 0.07 . 577 69 69 GLU HB3 H 1.889 0.03 . 578 69 69 GLU HG2 H 2.278 0.00 . 579 69 69 GLU HG3 H 2.225 0.02 . 580 69 69 GLU CA C 56.680 0.05 . 581 69 69 GLU CB C 30.597 0.15 . 582 69 69 GLU CG C 35.960 0.08 . 583 69 69 GLU N N 120.703 0.02 . 584 70 70 ALA H H 8.322 0.03 . 585 70 70 ALA HA H 4.321 0.04 . 586 70 70 ALA HB H 1.407 0.01 . 587 70 70 ALA CA C 52.542 0.06 . 588 70 70 ALA CB C 19.075 0.18 . 589 70 70 ALA N N 125.042 0.03 . 590 71 71 ALA H H 8.217 0.01 . 591 71 71 ALA HA H 4.287 0.00 . 592 71 71 ALA HB H 1.395 0.02 . 593 71 71 ALA CA C 52.565 0.23 . 594 71 71 ALA CB C 19.062 0.24 . 595 71 71 ALA N N 123.191 0.02 . 596 72 72 LYS H H 8.258 0.01 . 597 72 72 LYS HA H 4.331 0.03 . 598 72 72 LYS HB2 H 1.820 0.02 . 599 72 72 LYS HB3 H 1.800 0.02 . 600 72 72 LYS HG2 H 1.492 0.00 . 601 72 72 LYS HG3 H 1.438 0.00 . 602 72 72 LYS CA C 56.285 0.08 . 603 72 72 LYS CB C 32.984 0.31 . 604 72 72 LYS CG C 23.959 0.08 . 605 72 72 LYS CD C 28.455 0.08 . 606 72 72 LYS CE C 41.770 0.08 . 607 72 72 LYS N N 120.910 0.01 . 608 73 73 SER H H 8.371 0.01 . 609 73 73 SER HA H 4.439 0.08 . 610 73 73 SER HB2 H 3.922 0.00 . 611 73 73 SER HB3 H 3.872 0.00 . 612 73 73 SER CA C 58.390 0.09 . 613 73 73 SER CB C 63.816 0.12 . 614 73 73 SER N N 117.408 0.02 . 615 74 74 GLU H H 8.502 0.01 . 616 74 74 GLU HA H 4.341 0.01 . 617 74 74 GLU HB2 H 2.056 0.03 . 618 74 74 GLU HB3 H 1.992 0.00 . 619 74 74 GLU HG2 H 2.284 0.01 . 620 74 74 GLU HG3 H 2.247 0.02 . 621 74 74 GLU HE2 H 2.812 0.00 . 622 74 74 GLU CA C 56.723 0.07 . 623 74 74 GLU CB C 30.689 0.17 . 624 74 74 GLU CG C 39.142 0.08 . 625 74 74 GLU N N 123.375 0.03 . 626 75 75 SER H H 8.007 0.01 . 627 75 75 SER HA H 4.226 0.05 . 628 75 75 SER HB2 H 3.841 0.00 . 629 75 75 SER HB3 H 3.883 0.00 . 630 75 75 SER HG H 5.817 0.00 . 631 75 75 SER CA C 59.982 0.00 . 632 75 75 SER CB C 64.812 0.00 . 633 75 75 SER N N 122.017 0.02 . stop_ save_ save_RDCs_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_3 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Software_label _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value 1DNH 2 ASP N 2 ASP H 3.02 $software_1 ? ? . . 1DNH 3 VAL N 3 VAL H -0.53 $software_2 ? ? . . 1DNH 4 GLU N 4 GLU H -2.76 $software_3 ? ? . . 1DNH 5 THR N 5 THR H 2.76 $software_4 ? ? . . 1DNH 6 THR N 6 THR H 1.72 $software_4 ? ? . . 1DNH 7 TYR N 7 TYR H 0.26 $software_4 ? ? . . 1DNH 8 ALA N 8 ALA H 2.58 $software_4 ? ? . . 1DNH 9 ASP N 9 ASP H 2.24 $software_4 ? ? . . 1DNH 10 PHE N 10 PHE H -2.93 $software_4 ? ? . . 1DNH 11 ILE N 11 ILE H -8.53 $software_4 ? ? . . 1DNH 12 ALA N 12 ALA H 1.12 $software_4 ? ? . . 1DNH 13 SER N 13 SER H 4.14 $software_4 ? ? . . 1DNH 14 GLY N 14 GLY H 1.47 $software_4 ? ? . . 1DNH 15 ARG N 15 ARG H 2.24 $software_4 ? ? . . 1DNH 16 THR N 16 THR H 4.57 $software_4 ? ? . . 1DNH 17 GLY N 17 GLY H -0.52 $software_4 ? ? . . 1DNH 18 ARG N 18 ARG H 6.46 $software_4 ? ? . . 1DNH 19 ARG N 19 ARG H -2.59 $software_4 ? ? . . 1DNH 20 ASN N 20 ASN H 3.27 $software_4 ? ? . . 1DNH 21 ALA N 21 ALA H 1.88 $software_4 ? ? . . 1DNH 22 ILE N 22 ILE H 4.75 $software_4 ? ? . . 1DNH 25 ILE N 25 ILE H -4.92 $software_4 ? ? . . 1DNH 26 LEU N 26 LEU H 2.41 $software_4 ? ? . . 1DNH 27 VAL N 27 VAL H 8.96 $software_4 ? ? . . 1DNH 28 SER N 28 SER H -6.03 $software_4 ? ? . . 1DNH 29 SER N 29 SER H 3.62 $software_4 ? ? . . 1DNH 30 ALA N 30 ALA H 10.08 $software_4 ? ? . . 1DNH 31 SER N 31 SER H 1.56 $software_4 ? ? . . 1DNH 32 GLY N 32 GLY H -1.2 $software_4 ? ? . . 1DNH 33 ASN N 33 ASN H 4.74 $software_4 ? ? . . 1DNH 34 SER N 34 SER H -1.46 $software_4 ? ? . . 1DNH 35 ASN N 35 ASN H 1.55 $software_4 ? ? . . 1DNH 36 GLU N 36 GLU H 0 $software_4 ? ? . . 1DNH 37 LEU N 37 LEU H 0.34 $software_4 ? ? . . 1DNH 38 ALA N 38 ALA H -8.54 $software_4 ? ? . . 1DNH 39 LEU N 39 LEU H 0.34 $software_4 ? ? . . 1DNH 40 LYS N 40 LYS H 1.98 $software_4 ? ? . . 1DNH 41 LEU N 41 LEU H -7.92 $software_4 ? ? . . 1DNH 42 ALA N 42 ALA H -3.97 $software_4 ? ? . . 1DNH 43 GLY N 43 GLY H -4.39 $software_4 ? ? . . 1DNH 44 LEU N 44 LEU H -3.28 $software_4 ? ? . . 1DNH 45 ASP N 45 ASP H 5.69 $software_4 ? ? . . 1DNH 46 ILE N 46 ILE H -0.94 $software_4 ? ? . . 1DNH 47 ASN N 47 ASN H 0 $software_4 ? ? . . 1DNH 48 LYS N 48 LYS H 0 $software_4 ? ? . . 1DNH 49 THR N 49 THR H -0.78 $software_4 ? ? . . 1DNH 50 GLU N 50 GLU H 0.35 $software_4 ? ? . . 1DNH 51 GLY N 51 GLY H -1.12 $software_4 ? ? . . 1DNH 52 GLU N 52 GLU H -9.57 $software_4 ? ? . . 1DNH 53 GLU N 53 GLU H -2.16 $software_4 ? ? . . 1DNH 54 ASP N 54 ASP H 0.01 $software_4 ? ? . . 1DNH 55 ALA N 55 ALA H -2.06 $software_4 ? ? . . 1DNH 56 GLN N 56 GLN H 0.95 $software_4 ? ? . . 1DNH 57 ARG N 57 ARG H -3.8 $software_4 ? ? . . 1DNH 58 SER N 58 SER H -2.15 $software_4 ? ? . . 1DNH 59 SER N 59 SER H -0.18 $software_4 ? ? . . 1DNH 60 THR N 60 THR H 5.87 $software_4 ? ? . . 1DNH 61 GLU N 61 GLU H 2.59 $software_4 ? ? . . 1DNH 62 GLN N 62 GLN H 4.48 $software_4 ? ? . . 1DNH 63 SER N 63 SER H -1.38 $software_4 ? ? . . 1DNH 64 GLY N 64 GLY H -0.08 $software_4 ? ? . . 1DNH 65 GLU N 65 GLU H 1.55 $software_4 ? ? . . 1DNH 66 ALA N 66 ALA H -1.29 $software_4 ? ? . . 1DNH 67 GLN N 67 GLN H -1.04 $software_4 ? ? . . 1DNH 68 GLY N 68 GLY H 1.12 $software_4 ? ? . . 1DNH 69 GLU N 69 GLU H -0.68 $software_4 ? ? . . 1DNH 70 ALA N 70 ALA H 1.2 $software_4 ? ? . . 1DNH 71 ALA N 71 ALA H 1.12 $software_4 ? ? . . 1DNH 72 LYS N 72 LYS H 0.26 $software_4 ? ? . . 1DNH 73 SER N 73 SER H 0.17 $software_4 ? ? . . 1DNH 74 GLU N 74 GLU H 2.33 $software_4 ? ? . . 1DNH 75 SER N 75 SER H 1.47 $software_4 ? ? . . stop_ _Details 'RDS measured on 15N-PKIa in 5% DMPC/D7PC bicelles (q = 3.5)' _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 850 _Text_data_format . _Text_data . save_ save_RDCs_2 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_3 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Software_label _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value 1DNH 2 ASP N 2 ASP H 4.06 $software_1 ? ? . . 1DNH 3 VAL N 3 VAL H 2.15 $software_2 ? ? . . 1DNH 4 GLU N 4 GLU H 3.19 $software_3 ? ? . . 1DNH 5 THR N 5 THR H 1.99 $software_4 ? ? . . 1DNH 6 THR N 6 THR H 4.66 $software_4 ? ? . . 1DNH 7 TYR N 7 TYR H -0.6 $software_4 ? ? . . 1DNH 8 ALA N 8 ALA H -1.03 $software_4 ? ? . . 1DNH 9 ASP N 9 ASP H -0.86 $software_4 ? ? . . 1DNH 10 PHE N 10 PHE H 2.84 $software_4 ? ? . . 1DNH 11 ILE N 11 ILE H 0.95 $software_4 ? ? . . 1DNH 12 ALA N 12 ALA H -0.43 $software_4 ? ? . . 1DNH 13 SER N 13 SER H 0.09 $software_4 ? ? . . 1DNH 14 GLY N 14 GLY H 1.72 $software_4 ? ? . . 1DNH 15 ARG N 15 ARG H -0.26 $software_4 ? ? . . 1DNH 16 THR N 16 THR H 5 $software_4 ? ? . . 1DNH 17 GLY N 17 GLY H 1.72 $software_4 ? ? . . 1DNH 18 ARG N 18 ARG H 5.68 $software_4 ? ? . . 1DNH 19 ARG N 19 ARG H 2.58 $software_4 ? ? . . 1DNH 20 ASN N 20 ASN H 3.53 $software_4 ? ? . . 1DNH 21 ALA N 21 ALA H 3.53 $software_4 ? ? . . 1DNH 22 ILE N 22 ILE H 1.98 $software_4 ? ? . . 1DNH 23 HIS N 23 HIS H 10 $software_4 ? ? . . 1DNH 24 ASP N 24 ASP H 0.25 $software_4 ? ? . . 1DNH 25 ILE N 25 ILE H 1.38 $software_4 ? ? . . 1DNH 26 LEU N 26 LEU H 2.06 $software_4 ? ? . . 1DNH 27 VAL N 27 VAL H 4.3 $software_4 ? ? . . 1DNH 28 SER N 28 SER H -1.65 $software_4 ? ? . . 1DNH 29 SER N 29 SER H 3.27 $software_4 ? ? . . 1DNH 30 ALA N 30 ALA H 0.86 $software_4 ? ? . . 1DNH 31 SER N 31 SER H 5.17 $software_4 ? ? . . 1DNH 32 GLY N 32 GLY H 1.65 $software_4 ? ? . . 1DNH 33 ASN N 33 ASN H 7.5 $software_4 ? ? . . 1DNH 34 SER N 34 SER H 1.04 $software_4 ? ? . . 1DNH 35 ASN N 35 ASN H -0.86 $software_4 ? ? . . 1DNH 36 GLU N 36 GLU H -3.28 $software_4 ? ? . . 1DNH 37 LEU N 37 LEU H -1.81 $software_4 ? ? . . 1DNH 38 ALA N 38 ALA H -1.12 $software_4 ? ? . . 1DNH 39 LEU N 39 LEU H -0.09 $software_4 ? ? . . 1DNH 40 LYS N 40 LYS H 2.06 $software_4 ? ? . . 1DNH 41 LEU N 41 LEU H -5.25 $software_4 ? ? . . 1DNH 42 ALA N 42 ALA H -2.41 $software_4 ? ? . . 1DNH 43 GLY N 43 GLY H 1.72 $software_4 ? ? . . 1DNH 44 LEU N 44 LEU H -2.07 $software_4 ? ? . . 1DNH 45 ASP N 45 ASP H 8.62 $software_4 ? ? . . 1DNH 46 ILE N 46 ILE H 1.03 $software_4 ? ? . . 1DNH 47 ASN N 47 ASN H 8.79 $software_4 ? ? . . 1DNH 48 LYS N 48 LYS H 12.75 $software_4 ? ? . . 1DNH 49 THR N 49 THR H 6.72 $software_4 ? ? . . 1DNH 50 GLU N 50 GLU H 1.72 $software_4 ? ? . . 1DNH 51 GLY N 51 GLY H 4.14 $software_4 ? ? . . 1DNH 52 GLU N 52 GLU H -5.6 $software_4 ? ? . . 1DNH 53 GLU N 53 GLU H 2.15 $software_4 ? ? . . 1DNH 54 ASP N 54 ASP H 3.8 $software_4 ? ? . . 1DNH 55 ALA N 55 ALA H -3.01 $software_4 ? ? . . 1DNH 56 GLN N 56 GLN H 2.41 $software_4 ? ? . . 1DNH 57 ARG N 57 ARG H -1.81 $software_4 ? ? . . 1DNH 58 SER N 58 SER H -1.38 $software_4 ? ? . . 1DNH 59 SER N 59 SER H 6.46 $software_4 ? ? . . 1DNH 60 THR N 60 THR H 8.45 $software_4 ? ? . . 1DNH 61 GLU N 61 GLU H 1.04 $software_4 ? ? . . 1DNH 62 GLN N 62 GLN H 12.92 $software_4 ? ? . . 1DNH 63 SER N 63 SER H 3.53 $software_4 ? ? . . 1DNH 64 GLY N 64 GLY H 2.75 $software_4 ? ? . . 1DNH 65 GLU N 65 GLU H 4.14 $software_4 ? ? . . 1DNH 66 ALA N 66 ALA H 2.67 $software_4 ? ? . . 1DNH 67 GLN N 67 GLN H 1.46 $software_4 ? ? . . 1DNH 68 GLY N 68 GLY H 3.36 $software_4 ? ? . . 1DNH 69 GLU N 69 GLU H 2.07 $software_4 ? ? . . 1DNH 70 ALA N 70 ALA H 3.62 $software_4 ? ? . . 1DNH 71 ALA N 71 ALA H 2.58 $software_4 ? ? . . 1DNH 72 LYS N 72 LYS H 3.19 $software_4 ? ? . . 1DNH 73 SER N 73 SER H 3.44 $software_4 ? ? . . 1DNH 74 GLU N 74 GLU H 2.16 $software_4 ? ? . . 1DNH 75 SER N 75 SER H 0.86 $software_4 ? ? . . stop_ _Details 'RDS measured on 15N-PKIa in polyacrylamide gel' _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 850 _Text_data_format . _Text_data . save_ save_heteronucl_T1_relaxation_1 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $software_1 $software_2 $software_3 $software_4 stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 900 _T1_coherence_type Sz _T1_value_units s _Mol_system_component_name PKIA _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 ASP N 0.8705 0.0297 2 3 VAL N 0.8129 0.00421 3 4 GLU N 0.7184 0.0173 4 5 THR N 0.6532 0.0106 5 6 THR N 0.596 0.00675 6 7 TYR N 0.5791 0.00899 7 8 ALA N 0.5964 0.0069 8 9 ASP N 0.5767 0.00707 9 10 PHE N 0.6804 0.00925 10 11 ILE N 0.8286 0.0186 11 12 ALA N 0.5869 0.00839 12 13 SER N 0.6115 0.00884 13 14 GLY N 0.5875 0.0094 14 15 ARG N 0.5569 0.0117 15 16 THR N 0.6136 0.0199 16 17 GLY N 0.6047 0.022 17 19 ARG N 0.6048 0.0141 18 20 ASN N 0.6379 0.00903 19 21 ALA N 0.6446 0.0103 20 22 ILE N 0.6764 0.0142 21 23 HIS N 0.5721 0.0204 22 24 ASP N 0.6248 0.0244 23 25 ILE N 0.6074 0.00377 24 26 LEU N 0.6552 0.00493 25 27 VAL N 0.6851 0.00724 26 28 SER N 0.6981 0.0149 27 29 SER N 0.6836 0.0131 28 30 ALA N 0.6758 0.0336 29 31 SER N 0.7418 0.0156 30 32 GLY N 0.7068 0.0159 31 33 ASN N 0.6793 0.0199 32 34 SER N 0.6207 0.019 33 35 ASN N 0.6146 0.0191 34 36 GLU N 0.5915 0.0219 35 37 LEU N 0.6086 0.0045 36 38 ALA N 0.5909 0.0144 37 39 LEU N 0.6326 0.0065 38 40 LYS N 0.6372 0.0133 39 41 LEU N 0.6782 0.00915 40 42 ALA N 0.6331 0.00585 41 43 GLY N 0.6759 0.0145 42 44 LEU N 0.6427 0.0117 43 45 ASP N 0.6755 0.00444 44 46 ILE N 0.6856 0.00406 45 47 ASN N 0.6128 0.0141 46 48 LYS N 0.6428 0.0078 47 49 THR N 0.6574 0.00555 48 50 GLU N 0.6714 0.00923 49 51 GLY N 0.6598 0.0141 50 52 GLU N 0.6002 0.0173 51 53 GLU N 0.6407 0.0107 52 54 ASP N 0.6523 0.00605 53 55 ALA N 0.6316 0.0082 54 56 GLN N 0.64 0.00724 55 57 ARG N 0.6456 0.00608 56 58 SER N 0.6466 0.0176 57 59 SER N 0.6349 0.0222 58 60 THR N 0.6793 0.0218 59 61 GLU N 0.6325 0.0112 60 62 GLN N 0.6689 0.00841 61 63 SER N 0.7036 0.0162 62 64 GLY N 0.7046 0.0118 63 65 GLU N 0.7048 0.00682 64 66 ALA N 0.7013 0.00749 65 67 GLN N 0.7127 0.0114 66 68 GLY N 0.7353 0.0158 67 69 GLU N 0.6736 0.0087 68 70 ALA N 0.7765 0.00772 69 71 ALA N 0.7582 0.0183 70 72 LYS N 0.8044 0.0106 71 73 SER N 0.8104 0.0257 72 74 GLU N 0.8813 0.0136 73 75 SER N 1.026 0.0103 stop_ save_ save_heteronucl_T2_relaxation_1 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $software_1 $software_2 $software_3 $software_4 stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 900 _T2_coherence_type S(+,-) _T2_value_units s _Mol_system_component_name PKIA _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 2 ASP N 0.5014 0.00613 . . 2 3 VAL N 0.4346 0.00147 . . 3 4 GLU N 0.2931 0.00383 . . 4 5 THR N 0.2947 0.00298 . . 5 6 THR N 0.252 0.00325 . . 6 7 TYR N 0.265 0.00186 . . 7 8 ALA N 0.2367 0.0041 . . 8 9 ASP N 0.2372 0.00178 . . 9 10 PHE N 0.2526 0.00126 . . 10 11 ILE N 0.2855 0.0116 . . 11 12 ALA N 0.2869 0.000715 . . 12 13 SER N 0.2654 0.00214 . . 13 14 GLY N 0.223 0.00207 . . 14 15 ARG N 0.2394 0.00149 . . 15 16 THR N 0.2767 0.00327 . . 16 17 GLY N 0.2186 0.00348 . . 17 19 ARG N 0.264 0.00471 . . 18 20 ASN N 0.2536 0.00338 . . 19 21 ALA N 0.2416 0.00342 . . 20 22 ILE N 0.2582 0.00237 . . 21 23 HIS N 0.235 0.00263 . . 22 24 ASP N 0.219 0.00275 . . 23 25 ILE N 0.2378 0.00242 . . 24 26 LEU N 0.2021 0.00225 . . 25 27 VAL N 0.2558 0.00113 . . 26 28 SER N 0.2932 0.0148 . . 27 29 SER N 0.2766 0.00484 . . 28 30 ALA N 0.2332 0.00269 . . 29 31 SER N 0.2785 0.0083 . . 30 32 GLY N 0.2662 0.00225 . . 31 33 ASN N 0.2932 0.00326 . . 32 34 SER N 0.2836 0.00458 . . 33 35 ASN N 0.2727 0.00278 . . 34 36 GLU N 0.2387 0.00199 . . 35 37 LEU N 0.2282 0.000577 . . 36 38 ALA N 0.2322 0.00493 . . 37 39 LEU N 0.2209 0.000635 . . 38 40 LYS N 0.2319 0.00342 . . 39 41 LEU N 0.2307 0.00831 . . 40 42 ALA N 0.2199 0.00373 . . 41 43 GLY N 0.2609 0.00603 . . 42 44 LEU N 0.263 0.00213 . . 43 45 ASP N 0.2952 0.000883 . . 44 46 ILE N 0.2965 0.00121 . . 45 47 ASN N 0.287 0.00328 . . 46 48 LYS N 0.328 0.00253 . . 47 49 THR N 0.307 0.00111 . . 48 50 GLU N 0.3545 0.00301 . . 49 51 GLY N 0.2772 0.00174 . . 50 52 GLU N 0.2645 0.0044 . . 51 53 GLU N 0.3419 0.00167 . . 52 54 ASP N 0.3083 0.00204 . . 53 55 ALA N 0.259 0.00588 . . 54 56 GLN N 0.3069 0.00129 . . 55 57 ARG N 0.2337 0.00236 . . 56 58 SER N 0.3447 0.00729 . . 57 59 SER N 0.3334 0.00699 . . 58 60 THR N 0.3928 0.0113 . . 59 61 GLU N 0.3442 0.00571 . . 60 62 GLN N 0.4375 0.00267 . . 61 63 SER N 0.4512 0.00863 . . 62 64 GLY N 0.3086 0.00217 . . 63 65 GLU N 0.4813 0.00711 . . 64 66 ALA N 0.3425 0.00408 . . 65 67 GLN N 0.4868 0.00321 . . 66 68 GLY N 0.4151 0.00244 . . 67 69 GLU N 0.4266 0.00265 . . 68 70 ALA N 0.5014 0.00375 . . 69 71 ALA N 0.6539 0.014 . . 70 72 LYS N 0.6441 0.00341 . . 71 73 SER N 0.6076 0.0125 . . 72 74 GLU N 0.7037 0.0306 . . 73 75 SER N 0.7086 0.00785 . . stop_ save_ save_heteronucl_NOEs_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $software_1 $software_2 $software_3 $software_4 stop_ loop_ _Experiment_label '1H-15N heteronoe' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 900 _Mol_system_component_name PKIA _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 0 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 ASP -0.43617 0.00305 3 VAL 0.22331 0.00186 4 GLU 0.11742 0.00177 5 THR 0.3605 0.00174 6 THR 0.51532 0.0021 7 TYR 0.52687 0.00214 8 ALA 0.64302 0.00219 9 ASP 0.57993 0.00169 11 ILE 0.66369 0.00217 12 ALA 0.58326 0.00239 13 SER 0.56642 0.00305 14 GLY 0.56941 0.00282 15 ARG 0.50959 0.00306 16 THR 0.54729 0.00326 18 ARG 0.52813 0.00306 19 ARG 0.51185 0.00399 20 ASN 0.49584 0.00251 21 ALA 0.42593 0.0016 22 ILE 0.47904 0.0029 23 HIS 0.53286 0.00283 24 ASP 0.46821 0.00102 25 ILE 0.36926 0.00174 26 LEU 0.35861 0.00159 27 VAL 0.39983 0.00158 28 SER 0.42927 0.00489 29 SER 0.35929 0.00337 30 ALA 0.26134 0.00315 31 SER 0.29731 0.00269 33 ASN 0.41458 0.00472 34 SER 0.48635 0.00345 35 ASN 0.59385 0.00216 36 GLU 0.55415 0.00161 37 LEU 0.47189 0.00168 38 ALA 0.61208 0.00195 39 LEU 0.4327 0.00182 40 LYS 0.58799 0.00149 41 LEU 0.44775 0.00205 42 ALA 0.5363 0.00205 43 GLY 0.60588 0.00178 44 LEU 0.54635 0.00185 46 ILE 0.52968 0.00155 47 ASN 0.40313 0.0017 48 LYS 0.47447 0.00191 49 THR 0.35884 0.00161 50 GLU 0.34242 0.00153 51 GLY 0.28501 0.0017 52 GLU 0.58692 0.00279 53 GLU 0.51438 0.0016 54 ASP 0.51239 0.00194 55 ALA 0.39176 0.00178 56 GLN 0.37183 0.00146 57 ARG 0.47208 0.00156 58 SER 0.39977 0.00246 59 SER 0.38669 0.00321 60 THR 0.3823 0.00248 61 GLU 0.41059 0.00177 62 GLN 0.28748 0.00178 63 SER 0.1882 0.00219 64 GLY 0.21165 0.00231 65 GLU 0.21295 0.00167 66 ALA 0.22512 0.00181 67 GLN 0.1598 0.00188 68 GLY 0.14348 0.0018 69 GLU 0.30964 0.00112 70 ALA 0.11682 0.00178 71 ALA 0.06242 0.0016 72 LYS -0.22804 0.0018 73 SER -0.25781 0.00283 74 GLU -0.75383 0.00328 75 SER -0.75828 0.00123 stop_ save_