data_16665 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of Sterol Carrier Protein - 2 from Aedes aegypti (AeSCP-2) complex with C16 fatty acid (palmitate) ; _BMRB_accession_number 16665 _BMRB_flat_file_name bmr16665.str _Entry_type new _Submission_date 2010-01-04 _Accession_date 2010-01-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Singarapu 'Kiran Kumar' . . 2 Radek James T. . 3 Tonelli Marco . . 4 Lan Que . . 5 Markley John L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 674 "13C chemical shifts" 376 "15N chemical shifts" 112 "residual dipolar couplings" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-03 update BMRB 'edit assembly name' 2010-05-25 update BMRB 'complete entry citation' 2010-05-05 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16662 'apo Sterol Carrier Protein - 2 from Aedes aegypti (AeSCP-2)' stop_ save_ ############################# # Citation for this entry # ############################# save_AeSCP-2-PA_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Differences in the Structure and Dynamics of the Apo- and Palmitate-ligated Forms of Aedes aegypti Sterol Carrier Protein 2 (AeSCP-2).' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20356842 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Singarapu Kiran K. . 2 Radek James T. . 3 Tonelli Marco . . 4 Markley John L. . 5 Lan Que . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 285 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17046 _Page_last 17053 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name AeSCP-2-PA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $AeSCP-2-PA 'PALMITIC ACID' $PLM 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_AeSCP-2-PA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AeSCP-2-PA _Molecular_mass 12287.329 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; MSLKSDEVFAKIAKRLESID PANRQVEHVYKFRITQGGKV VKNWVMDLKNVKLVESDDAA EATLTMEDDIMFAIGTGALP AKEAMAQDKMEVDGQVELIF LLEPFIASLK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 LEU 4 LYS 5 SER 6 ASP 7 GLU 8 VAL 9 PHE 10 ALA 11 LYS 12 ILE 13 ALA 14 LYS 15 ARG 16 LEU 17 GLU 18 SER 19 ILE 20 ASP 21 PRO 22 ALA 23 ASN 24 ARG 25 GLN 26 VAL 27 GLU 28 HIS 29 VAL 30 TYR 31 LYS 32 PHE 33 ARG 34 ILE 35 THR 36 GLN 37 GLY 38 GLY 39 LYS 40 VAL 41 VAL 42 LYS 43 ASN 44 TRP 45 VAL 46 MET 47 ASP 48 LEU 49 LYS 50 ASN 51 VAL 52 LYS 53 LEU 54 VAL 55 GLU 56 SER 57 ASP 58 ASP 59 ALA 60 ALA 61 GLU 62 ALA 63 THR 64 LEU 65 THR 66 MET 67 GLU 68 ASP 69 ASP 70 ILE 71 MET 72 PHE 73 ALA 74 ILE 75 GLY 76 THR 77 GLY 78 ALA 79 LEU 80 PRO 81 ALA 82 LYS 83 GLU 84 ALA 85 MET 86 ALA 87 GLN 88 ASP 89 LYS 90 MET 91 GLU 92 VAL 93 ASP 94 GLY 95 GLN 96 VAL 97 GLU 98 LEU 99 ILE 100 PHE 101 LEU 102 LEU 103 GLU 104 PRO 105 PHE 106 ILE 107 ALA 108 SER 109 LEU 110 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 BMRB 16662 AeSCP-2 100.00 110 100.00 100.00 3.59e-72 PDB 1PZ4 "The Structural Determination Of An Insect (Mosquito) Sterol Carrier Protein-2 With A Ligand Bound C16 Fatty Acid At 1.35 A Reso" 100.00 116 100.00 100.00 6.14e-72 PDB 2KSH "Solution Nmr Structure Of Apo Sterol Carrier Protein - 2 From Aedes Aegypti (Aescp-2)" 100.00 110 100.00 100.00 3.59e-72 PDB 2KSI "Solution Nmr Structure Of Sterol Carrier Protein - 2 From Aedes Aegypti (Aescp-2) Complex With C16 Fatty Acid (Palmitate)" 100.00 110 100.00 100.00 3.59e-72 GB AAN16385 "sterol carrier protein 2 variant 2 [Aedes aegypti]" 100.00 110 97.27 100.00 1.07e-70 GB AAN16392 "sterol carrier protein 2 variant 2 [Aedes aegypti]" 100.00 110 98.18 100.00 5.80e-71 GB AAO34708 "sterol carrier protein 2 [Aedes aegypti]" 100.00 110 100.00 100.00 3.59e-72 GB AAO43438 "sterol carrier protein 2 variant 2 [Culex quinquefasciatus]" 100.00 110 99.09 100.00 1.24e-71 GB AAQ08007 "sterol carrier protein-2 [Aedes aegypti]" 100.00 110 100.00 100.00 3.59e-72 stop_ save_ ############# # Ligands # ############# save_PLM _Saveframe_category ligand _Mol_type non-polymer _Name_common "PLM (PALMITIC ACID)" _BMRB_code . _PDB_code PLM _Molecular_mass 256.424 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 15:47:38 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CC CC C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? CF CF C . 0 . ? CG CG C . 0 . ? H H H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? HA1 HA1 H . 0 . ? HA2 HA2 H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HC1 HC1 H . 0 . ? HC2 HC2 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HF1 HF1 H . 0 . ? HF2 HF2 H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 O1 ? ? DOUB C1 O2 ? ? SING C1 C2 ? ? SING O1 H ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 C7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C8 C9 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C9 CA ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING CA CB ? ? SING CA HA1 ? ? SING CA HA2 ? ? SING CB CC ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CC CD ? ? SING CC HC1 ? ? SING CC HC2 ? ? SING CD CE ? ? SING CD HD1 ? ? SING CD HD2 ? ? SING CE CF ? ? SING CE HE1 ? ? SING CE HE2 ? ? SING CF CG ? ? SING CF HF1 ? ? SING CF HF2 ? ? SING CG HG1 ? ? SING CG HG2 ? ? SING CG HG3 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $AeSCP-2-PA 'yellow fever mosquito' 7159 Eukaryota Metazoa Aedes aegypti 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 $AeSCP-2-PA 'recombinant technology' . . . . 'pGEX-4T-2 tag' $PLM 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AeSCP-2-PA 2 mM '[U-100% 13C; U-100% 15N]' $AeSCP-2-PA 1 mM '[U-100% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AeSCP-2-PA 2 mM '[U-100% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type 'filamentous virus' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AeSCP-2-PA 2 mM '[U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' 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 900 _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_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_15N,13C_filtered_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N,13C filtered 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_TROSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_TROSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _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 temperature 298 . K pH 7.8 . pH pressure 1 . atm 'ionic strength' 10 . M 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 entity_1 _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 2 2 SER H H 7.290 0.000 1 2 2 2 SER HA H 4.621 0.007 1 3 2 2 SER HB2 H 3.791 0.002 2 4 2 2 SER HB3 H 3.861 0.006 2 5 2 2 SER CA C 58.015 0.000 1 6 2 2 SER CB C 63.632 0.000 1 7 3 3 LEU H H 8.492 0.008 1 8 3 3 LEU HA H 4.632 0.001 1 9 3 3 LEU HB2 H 1.678 0.007 2 10 3 3 LEU HB3 H 1.877 0.004 2 11 3 3 LEU HD1 H 0.814 0.003 2 12 3 3 LEU HD2 H 0.901 0.004 2 13 3 3 LEU HG H 1.552 0.004 1 14 3 3 LEU CA C 53.803 0.000 1 15 3 3 LEU CB C 41.848 0.000 1 16 3 3 LEU CD1 C 22.882 0.000 1 17 3 3 LEU CD2 C 26.610 0.000 1 18 3 3 LEU CG C 26.293 0.080 1 19 3 3 LEU N N 126.130 0.000 1 20 4 4 LYS H H 10.698 0.009 1 21 4 4 LYS HA H 3.914 0.005 1 22 4 4 LYS HB2 H 1.296 0.000 2 23 4 4 LYS HB3 H 1.552 0.005 2 24 4 4 LYS HD2 H 1.134 0.008 2 25 4 4 LYS HD3 H 1.353 0.004 2 26 4 4 LYS HE2 H 2.421 0.008 1 27 4 4 LYS HE3 H 2.421 0.006 1 28 4 4 LYS HG2 H 1.082 0.003 2 29 4 4 LYS HG3 H 1.298 0.004 2 30 4 4 LYS CA C 59.378 0.000 1 31 4 4 LYS CB C 31.876 0.000 1 32 4 4 LYS CD C 28.816 0.035 1 33 4 4 LYS CE C 41.247 0.000 1 34 4 4 LYS CG C 24.751 0.130 1 35 4 4 LYS N N 130.327 0.000 1 36 5 5 SER H H 10.875 0.003 1 37 5 5 SER HA H 3.885 0.009 1 38 5 5 SER HB2 H 4.056 0.000 2 39 5 5 SER HB3 H 4.315 0.002 2 40 5 5 SER HG H 6.246 0.012 1 41 5 5 SER CA C 61.791 0.000 1 42 5 5 SER CB C 63.049 0.000 1 43 5 5 SER N N 111.618 0.000 1 44 6 6 ASP H H 7.825 0.012 1 45 6 6 ASP HA H 4.736 0.005 1 46 6 6 ASP HB2 H 2.900 0.008 2 47 6 6 ASP HB3 H 3.019 0.003 2 48 6 6 ASP CA C 58.753 0.000 1 49 6 6 ASP CB C 39.537 0.000 1 50 6 6 ASP N N 125.594 0.000 1 51 7 7 GLU H H 7.752 0.006 1 52 7 7 GLU HA H 4.201 0.008 1 53 7 7 GLU HB2 H 2.090 0.001 2 54 7 7 GLU HB3 H 2.286 0.001 2 55 7 7 GLU HG2 H 2.286 0.002 2 56 7 7 GLU HG3 H 2.387 0.012 2 57 7 7 GLU CA C 58.848 0.000 1 58 7 7 GLU CB C 30.296 0.000 1 59 7 7 GLU CG C 36.098 0.004 1 60 7 7 GLU N N 118.450 0.000 1 61 8 8 VAL H H 7.010 0.005 1 62 8 8 VAL HA H 3.333 0.004 1 63 8 8 VAL HB H 1.764 0.005 1 64 8 8 VAL HG1 H 0.209 0.004 2 65 8 8 VAL HG2 H 0.779 0.004 2 66 8 8 VAL CA C 65.332 0.000 1 67 8 8 VAL CB C 31.011 0.074 1 68 8 8 VAL CG1 C 20.517 0.000 1 69 8 8 VAL CG2 C 22.554 0.000 1 70 8 8 VAL N N 117.914 0.000 1 71 9 9 PHE H H 7.384 0.009 1 72 9 9 PHE HA H 3.507 0.004 1 73 9 9 PHE HB2 H 1.739 0.000 2 74 9 9 PHE HB3 H 1.992 0.009 2 75 9 9 PHE HD1 H 6.536 0.006 1 76 9 9 PHE HD2 H 6.536 0.006 1 77 9 9 PHE HE1 H 6.389 0.006 1 78 9 9 PHE HE2 H 6.389 0.006 1 79 9 9 PHE HZ H 6.461 0.003 1 80 9 9 PHE CA C 63.331 0.000 1 81 9 9 PHE CB C 37.028 0.000 1 82 9 9 PHE CD1 C 129.539 0.000 1 83 9 9 PHE CE1 C 127.297 0.000 1 84 9 9 PHE CZ C 127.230 0.000 1 85 9 9 PHE N N 117.845 0.000 1 86 10 10 ALA H H 7.910 0.007 1 87 10 10 ALA HA H 4.183 0.001 1 88 10 10 ALA HB H 1.506 0.003 1 89 10 10 ALA CA C 54.941 0.000 1 90 10 10 ALA CB C 17.546 0.000 1 91 10 10 ALA N N 122.781 0.000 1 92 11 11 LYS H H 7.356 0.002 1 93 11 11 LYS HA H 4.030 0.001 1 94 11 11 LYS HB2 H 1.708 0.007 2 95 11 11 LYS HB3 H 2.009 0.006 2 96 11 11 LYS HD2 H 1.554 0.005 1 97 11 11 LYS HE2 H 2.842 0.000 2 98 11 11 LYS HE3 H 2.854 0.012 2 99 11 11 LYS HG2 H 1.428 0.008 2 100 11 11 LYS HG3 H 1.710 0.004 2 101 11 11 LYS CA C 59.500 0.000 1 102 11 11 LYS CB C 32.367 0.000 1 103 11 11 LYS CD C 29.235 0.067 1 104 11 11 LYS CE C 42.105 0.036 1 105 11 11 LYS CG C 25.819 0.138 1 106 11 11 LYS N N 118.673 0.000 1 107 12 12 ILE H H 8.424 0.006 1 108 12 12 ILE HA H 3.284 0.005 1 109 12 12 ILE HB H 1.728 0.007 1 110 12 12 ILE HD1 H 0.030 0.008 1 111 12 12 ILE HG12 H 1.589 0.001 2 112 12 12 ILE HG13 H 0.556 0.006 2 113 12 12 ILE HG2 H 0.784 0.002 1 114 12 12 ILE CA C 66.128 0.000 1 115 12 12 ILE CB C 37.318 0.000 1 116 12 12 ILE CD1 C 13.276 0.000 1 117 12 12 ILE CG1 C 29.441 0.054 1 118 12 12 ILE CG2 C 18.395 0.000 1 119 12 12 ILE N N 123.004 0.000 1 120 13 13 ALA H H 8.206 0.004 1 121 13 13 ALA HA H 3.824 0.004 1 122 13 13 ALA HB H 1.566 0.004 1 123 13 13 ALA CA C 55.721 0.000 1 124 13 13 ALA CB C 17.611 0.000 1 125 13 13 ALA N N 121.053 0.000 1 126 14 14 LYS H H 7.244 0.007 1 127 14 14 LYS HA H 4.124 0.002 1 128 14 14 LYS HB2 H 1.902 0.005 1 129 14 14 LYS HB3 H 1.902 0.005 1 130 14 14 LYS HD2 H 1.703 0.010 2 131 14 14 LYS HD3 H 1.732 0.000 2 132 14 14 LYS HE2 H 2.938 0.010 1 133 14 14 LYS HG2 H 1.505 0.008 2 134 14 14 LYS HG3 H 1.495 0.014 2 135 14 14 LYS CA C 58.069 0.000 1 136 14 14 LYS CB C 31.584 0.082 1 137 14 14 LYS CD C 28.158 0.000 1 138 14 14 LYS CE C 41.803 0.089 1 139 14 14 LYS CG C 24.215 0.000 1 140 14 14 LYS N N 115.968 0.035 1 141 15 15 ARG H H 8.116 0.011 1 142 15 15 ARG HA H 4.309 0.001 1 143 15 15 ARG HB2 H 1.823 0.001 2 144 15 15 ARG HB3 H 2.180 0.002 2 145 15 15 ARG HD2 H 3.028 0.003 1 146 15 15 ARG HG2 H 1.412 0.007 1 147 15 15 ARG CA C 56.467 0.000 1 148 15 15 ARG CB C 28.950 0.002 1 149 15 15 ARG N N 123.094 0.000 1 150 16 16 LEU H H 8.153 0.008 1 151 16 16 LEU HA H 3.898 0.004 1 152 16 16 LEU HB2 H 1.874 0.004 2 153 16 16 LEU HB3 H 1.426 0.004 2 154 16 16 LEU HD1 H 0.590 0.002 2 155 16 16 LEU HD2 H 0.714 0.005 2 156 16 16 LEU HG H 2.066 0.002 1 157 16 16 LEU CA C 56.621 0.000 1 158 16 16 LEU CB C 39.877 0.000 1 159 16 16 LEU CD1 C 22.795 0.000 1 160 16 16 LEU CD2 C 24.590 0.148 1 161 16 16 LEU CG C 26.466 0.000 1 162 16 16 LEU N N 118.896 0.000 1 163 17 17 GLU H H 7.456 0.003 1 164 17 17 GLU HA H 4.122 0.006 1 165 17 17 GLU HB2 H 2.200 0.006 1 166 17 17 GLU HB3 H 2.199 0.007 1 167 17 17 GLU HG2 H 2.321 0.006 2 168 17 17 GLU HG3 H 2.659 0.001 2 169 17 17 GLU CA C 58.289 0.000 1 170 17 17 GLU CB C 29.554 0.000 1 171 17 17 GLU CG C 36.222 0.000 1 172 17 17 GLU N N 114.967 0.000 1 173 18 18 SER H H 7.395 0.005 1 174 18 18 SER HA H 4.680 0.001 1 175 18 18 SER HB2 H 3.930 0.003 2 176 18 18 SER HB3 H 4.036 0.000 2 177 18 18 SER CA C 57.372 0.000 1 178 18 18 SER CB C 63.309 0.000 1 179 18 18 SER N N 110.010 0.000 1 180 19 19 ILE H H 6.982 0.004 1 181 19 19 ILE HA H 3.877 0.002 1 182 19 19 ILE HB H 1.814 0.000 1 183 19 19 ILE HD1 H 0.866 0.004 1 184 19 19 ILE HG12 H 1.597 0.003 2 185 19 19 ILE HG13 H 1.194 0.001 2 186 19 19 ILE HG2 H 0.744 0.002 1 187 19 19 ILE CA C 62.800 0.000 1 188 19 19 ILE CB C 38.174 0.000 1 189 19 19 ILE CD1 C 14.670 0.000 1 190 19 19 ILE CG1 C 29.445 0.000 1 191 19 19 ILE CG2 C 16.672 0.000 1 192 19 19 ILE N N 122.245 0.000 1 193 20 20 ASP H H 8.908 0.003 1 194 20 20 ASP HA H 5.107 0.003 1 195 20 20 ASP HB2 H 2.941 0.008 2 196 20 20 ASP HB3 H 2.665 0.002 2 197 20 20 ASP CA C 49.626 0.000 1 198 20 20 ASP CB C 42.099 0.195 1 199 20 20 ASP N N 128.809 0.000 1 200 21 21 PRO HA H 4.064 0.004 1 201 21 21 PRO HB2 H 1.971 0.010 2 202 21 21 PRO HB3 H 2.378 0.003 2 203 21 21 PRO HD2 H 4.103 0.000 2 204 21 21 PRO HD3 H 3.991 0.000 2 205 21 21 PRO HG2 H 1.988 0.007 2 206 21 21 PRO HG3 H 2.060 0.002 2 207 21 21 PRO CA C 63.725 0.000 1 208 21 21 PRO CB C 32.283 0.080 1 209 21 21 PRO CD C 51.178 0.000 1 210 21 21 PRO CG C 27.068 0.000 1 211 22 22 ALA H H 8.012 0.009 1 212 22 22 ALA HA H 4.353 0.004 1 213 22 22 ALA HB H 1.397 0.005 1 214 22 22 ALA CA C 52.144 0.000 1 215 22 22 ALA CB C 19.319 0.000 1 216 22 22 ALA N N 118.092 0.000 1 217 23 23 ASN H H 7.940 0.004 1 218 23 23 ASN HA H 4.956 0.003 1 219 23 23 ASN HB2 H 2.382 0.002 2 220 23 23 ASN HB3 H 2.655 0.005 2 221 23 23 ASN HD21 H 8.763 0.004 2 222 23 23 ASN HD22 H 6.997 0.019 2 223 23 23 ASN CA C 51.906 0.000 1 224 23 23 ASN CB C 39.807 0.132 1 225 23 23 ASN N N 119.242 0.000 1 226 23 23 ASN ND2 N 118.061 0.000 1 227 24 24 ARG H H 8.839 0.015 1 228 24 24 ARG HA H 4.347 0.004 1 229 24 24 ARG HB2 H 1.458 0.000 2 230 24 24 ARG HB3 H 1.791 0.010 2 231 24 24 ARG HD2 H 3.226 0.003 2 232 24 24 ARG HD3 H 3.210 0.007 2 233 24 24 ARG HG2 H 1.503 0.001 2 234 24 24 ARG HG3 H 1.865 0.006 2 235 24 24 ARG CA C 53.622 0.000 1 236 24 24 ARG CB C 28.941 0.000 1 237 24 24 ARG CD C 39.736 0.000 1 238 24 24 ARG CG C 23.071 0.000 1 239 24 24 ARG N N 120.816 0.000 1 240 25 25 GLN H H 9.496 0.005 1 241 25 25 GLN HA H 4.568 0.004 1 242 25 25 GLN HB2 H 1.735 0.003 2 243 25 25 GLN HB3 H 2.413 0.011 2 244 25 25 GLN HE21 H 7.329 0.000 2 245 25 25 GLN HE22 H 6.940 0.008 2 246 25 25 GLN HG2 H 2.331 0.011 2 247 25 25 GLN HG3 H 2.464 0.003 2 248 25 25 GLN CA C 56.953 0.000 1 249 25 25 GLN CB C 33.525 0.012 1 250 25 25 GLN CG C 34.305 0.000 1 251 25 25 GLN N N 119.485 0.029 1 252 25 25 GLN NE2 N 112.288 0.000 1 253 26 26 VAL H H 8.469 0.003 1 254 26 26 VAL HA H 4.281 0.004 1 255 26 26 VAL HB H 2.086 0.004 1 256 26 26 VAL HG1 H 1.034 0.001 2 257 26 26 VAL HG2 H 1.178 0.000 2 258 26 26 VAL CA C 61.778 0.000 1 259 26 26 VAL CB C 34.316 0.000 1 260 26 26 VAL CG1 C 21.672 0.063 1 261 26 26 VAL CG2 C 23.849 0.000 1 262 26 26 VAL N N 119.879 0.000 1 263 27 27 GLU H H 8.718 0.002 1 264 27 27 GLU HA H 4.333 0.001 1 265 27 27 GLU HB2 H 1.604 0.003 2 266 27 27 GLU HB3 H 1.807 0.000 2 267 27 27 GLU HG2 H 1.800 0.013 2 268 27 27 GLU HG3 H 1.874 0.009 2 269 27 27 GLU CA C 53.467 0.000 1 270 27 27 GLU CB C 30.897 0.000 1 271 27 27 GLU CG C 37.634 0.113 1 272 27 27 GLU N N 125.728 0.000 1 273 28 28 HIS H H 6.271 0.001 1 274 28 28 HIS HA H 5.023 0.003 1 275 28 28 HIS HB2 H 2.534 0.006 2 276 28 28 HIS HB3 H 2.636 0.008 2 277 28 28 HIS HD2 H 7.139 0.006 1 278 28 28 HIS HE1 H 8.080 0.000 1 279 28 28 HIS CA C 54.648 0.000 1 280 28 28 HIS CB C 33.375 0.093 1 281 28 28 HIS CD2 C 119.840 0.000 1 282 28 28 HIS CE1 C 136.050 0.000 1 283 28 28 HIS N N 115.190 0.000 1 284 29 29 VAL H H 8.645 0.014 1 285 29 29 VAL HA H 4.800 0.004 1 286 29 29 VAL HB H 1.989 0.006 1 287 29 29 VAL HG1 H 0.987 0.003 2 288 29 29 VAL HG2 H 0.865 0.007 2 289 29 29 VAL CA C 62.641 0.000 1 290 29 29 VAL CB C 33.359 0.000 1 291 29 29 VAL CG1 C 21.178 0.035 1 292 29 29 VAL CG2 C 21.148 0.029 1 293 29 29 VAL N N 121.129 0.000 1 294 30 30 TYR H H 8.723 0.006 1 295 30 30 TYR HA H 5.133 0.004 1 296 30 30 TYR HB2 H 2.383 0.010 2 297 30 30 TYR HB3 H 2.768 0.007 2 298 30 30 TYR HD1 H 6.861 0.004 1 299 30 30 TYR HD2 H 6.861 0.004 1 300 30 30 TYR HE1 H 6.185 0.004 1 301 30 30 TYR HE2 H 6.185 0.004 1 302 30 30 TYR CA C 56.470 0.000 1 303 30 30 TYR CB C 42.805 0.000 1 304 30 30 TYR CD1 C 131.422 0.000 1 305 30 30 TYR CE1 C 115.563 0.000 1 306 30 30 TYR N N 126.166 0.000 1 307 31 31 LYS H H 8.629 0.002 1 308 31 31 LYS HA H 5.791 0.006 1 309 31 31 LYS HB2 H 1.349 0.013 2 310 31 31 LYS HB3 H 1.966 0.007 2 311 31 31 LYS HD2 H 1.422 0.003 1 312 31 31 LYS HE2 H 2.831 0.000 2 313 31 31 LYS HE3 H 2.818 0.000 2 314 31 31 LYS HG2 H 1.135 0.008 2 315 31 31 LYS HG3 H 1.755 0.006 2 316 31 31 LYS CA C 53.852 0.000 1 317 31 31 LYS CB C 35.162 0.000 1 318 31 31 LYS CD C 28.976 0.156 1 319 31 31 LYS CE C 41.758 0.099 1 320 31 31 LYS CG C 24.180 0.118 1 321 31 31 LYS N N 122.602 0.000 1 322 32 32 PHE H H 10.058 0.006 1 323 32 32 PHE HA H 5.386 0.001 1 324 32 32 PHE HB2 H 3.120 0.008 2 325 32 32 PHE HB3 H 3.324 0.003 2 326 32 32 PHE HD1 H 7.364 0.002 1 327 32 32 PHE HD2 H 7.364 0.002 1 328 32 32 PHE HE1 H 7.127 0.005 1 329 32 32 PHE HE2 H 7.127 0.005 1 330 32 32 PHE HZ H 6.714 0.005 1 331 32 32 PHE CA C 55.923 0.000 1 332 32 32 PHE CB C 41.573 0.000 1 333 32 32 PHE CD1 C 131.070 0.103 1 334 32 32 PHE CE1 C 128.572 0.000 1 335 32 32 PHE CZ C 125.617 0.000 1 336 32 32 PHE N N 125.575 0.000 1 337 33 33 ARG H H 9.861 0.003 1 338 33 33 ARG HA H 5.009 0.003 1 339 33 33 ARG HB2 H 1.765 0.006 2 340 33 33 ARG HB3 H 2.029 0.007 2 341 33 33 ARG HD2 H 3.101 0.011 2 342 33 33 ARG HD3 H 3.066 0.006 2 343 33 33 ARG HG2 H 1.459 0.003 2 344 33 33 ARG HG3 H 1.671 0.001 2 345 33 33 ARG CA C 55.256 0.000 1 346 33 33 ARG CB C 31.206 0.000 1 347 33 33 ARG CD C 44.087 0.000 1 348 33 33 ARG CG C 26.471 0.049 1 349 33 33 ARG N N 126.701 0.000 1 350 34 34 ILE H H 9.061 0.008 1 351 34 34 ILE HA H 5.189 0.008 1 352 34 34 ILE HB H 2.251 0.008 1 353 34 34 ILE HD1 H 1.063 0.000 1 354 34 34 ILE HG12 H 1.664 0.003 2 355 34 34 ILE HG13 H 1.961 0.007 2 356 34 34 ILE HG2 H 1.099 0.010 1 357 34 34 ILE CA C 57.467 0.000 1 358 34 34 ILE CB C 36.257 0.113 1 359 34 34 ILE CD1 C 9.405 0.000 1 360 34 34 ILE CG1 C 26.672 0.000 1 361 34 34 ILE CG2 C 17.929 0.000 1 362 34 34 ILE N N 123.913 0.105 1 363 35 35 THR H H 9.081 0.001 1 364 35 35 THR HA H 5.376 0.003 1 365 35 35 THR HB H 3.696 0.009 1 366 35 35 THR HG2 H 0.809 0.012 1 367 35 35 THR CA C 59.345 0.000 1 368 35 35 THR CB C 71.306 0.000 1 369 35 35 THR CG2 C 21.125 0.000 1 370 35 35 THR N N 118.316 0.000 1 371 36 36 GLN H H 8.735 0.005 1 372 36 36 GLN HA H 4.893 0.002 1 373 36 36 GLN HB2 H 1.879 0.006 2 374 36 36 GLN HB3 H 2.039 0.002 2 375 36 36 GLN HE21 H 7.615 0.007 2 376 36 36 GLN HE22 H 6.814 0.015 2 377 36 36 GLN HG2 H 2.300 0.003 2 378 36 36 GLN HG3 H 2.310 0.000 2 379 36 36 GLN CA C 55.852 0.000 1 380 36 36 GLN CB C 32.495 0.071 1 381 36 36 GLN CG C 34.703 0.000 1 382 36 36 GLN N N 118.628 0.000 1 383 36 36 GLN NE2 N 111.796 0.000 1 384 37 37 GLY H H 10.636 0.002 1 385 37 37 GLY HA2 H 3.931 0.007 2 386 37 37 GLY HA3 H 3.949 0.008 2 387 37 37 GLY CA C 47.003 0.000 1 388 37 37 GLY N N 122.600 0.000 1 389 38 38 GLY H H 9.429 0.004 1 390 38 38 GLY HA2 H 3.503 0.002 2 391 38 38 GLY HA3 H 4.227 0.001 2 392 38 38 GLY CA C 44.925 0.000 1 393 38 38 GLY N N 106.126 0.000 1 394 39 39 LYS H H 7.289 0.005 1 395 39 39 LYS HA H 4.575 0.007 1 396 39 39 LYS HB2 H 1.788 0.005 2 397 39 39 LYS HB3 H 1.734 0.005 2 398 39 39 LYS HD2 H 1.652 0.006 1 399 39 39 LYS HE2 H 2.930 0.000 1 400 39 39 LYS HG2 H 1.335 0.006 1 401 39 39 LYS HG3 H 1.335 0.005 1 402 39 39 LYS CA C 54.074 0.000 1 403 39 39 LYS CB C 33.451 0.100 1 404 39 39 LYS CD C 28.924 0.000 1 405 39 39 LYS CE C 41.780 0.000 1 406 39 39 LYS CG C 24.463 0.191 1 407 39 39 LYS N N 120.140 0.000 1 408 40 40 VAL H H 8.848 0.004 1 409 40 40 VAL HA H 3.649 0.003 1 410 40 40 VAL HB H 1.903 0.005 1 411 40 40 VAL HG1 H 0.773 0.001 2 412 40 40 VAL HG2 H 0.891 0.001 2 413 40 40 VAL CA C 64.629 0.000 1 414 40 40 VAL CB C 31.401 0.000 1 415 40 40 VAL CG1 C 21.099 0.000 1 416 40 40 VAL CG2 C 22.114 0.046 1 417 40 40 VAL N N 124.340 0.000 1 418 41 41 VAL H H 9.263 0.001 1 419 41 41 VAL HA H 4.496 0.001 1 420 41 41 VAL HB H 2.183 0.008 1 421 41 41 VAL HG1 H 0.853 0.006 2 422 41 41 VAL HG2 H 0.991 0.003 2 423 41 41 VAL CA C 61.495 0.000 1 424 41 41 VAL CB C 33.759 0.000 1 425 41 41 VAL CG1 C 20.170 0.000 1 426 41 41 VAL CG2 C 21.936 0.000 1 427 41 41 VAL N N 122.513 0.000 1 428 42 42 LYS H H 7.656 0.002 1 429 42 42 LYS HA H 4.254 0.006 1 430 42 42 LYS HB2 H 1.307 0.004 2 431 42 42 LYS HB3 H 1.509 0.004 2 432 42 42 LYS HD2 H 1.645 0.008 2 433 42 42 LYS HD3 H 1.619 0.013 2 434 42 42 LYS HE2 H 2.564 0.006 2 435 42 42 LYS HE3 H 2.659 0.004 2 436 42 42 LYS HG2 H 0.842 0.005 2 437 42 42 LYS HG3 H 1.016 0.005 2 438 42 42 LYS CA C 57.173 0.000 1 439 42 42 LYS CB C 36.838 0.000 1 440 42 42 LYS CD C 29.882 0.000 1 441 42 42 LYS CE C 41.715 0.163 1 442 42 42 LYS CG C 25.700 0.088 1 443 42 42 LYS N N 121.350 0.000 1 444 43 43 ASN H H 7.827 0.005 1 445 43 43 ASN HA H 5.703 0.000 1 446 43 43 ASN HB2 H 2.319 0.007 2 447 43 43 ASN HB3 H 2.288 0.007 2 448 43 43 ASN HD21 H 6.254 0.006 2 449 43 43 ASN HD22 H 7.089 0.003 2 450 43 43 ASN CA C 52.348 0.000 1 451 43 43 ASN CB C 43.512 0.000 1 452 43 43 ASN N N 120.739 0.000 1 453 43 43 ASN ND2 N 111.395 0.000 1 454 44 44 TRP H H 9.309 0.005 1 455 44 44 TRP HA H 5.207 0.003 1 456 44 44 TRP HB2 H 2.729 0.006 2 457 44 44 TRP HB3 H 2.731 0.006 2 458 44 44 TRP HD1 H 6.069 0.003 1 459 44 44 TRP HE1 H 10.076 0.010 1 460 44 44 TRP HE3 H 6.936 0.003 1 461 44 44 TRP HH2 H 7.031 0.000 1 462 44 44 TRP HZ2 H 7.237 0.005 1 463 44 44 TRP HZ3 H 6.826 0.002 1 464 44 44 TRP CA C 55.282 0.000 1 465 44 44 TRP CB C 33.651 0.000 1 466 44 44 TRP CD1 C 125.000 0.000 1 467 44 44 TRP CE3 C 117.200 0.000 1 468 44 44 TRP CH2 C 122.306 0.000 1 469 44 44 TRP CZ2 C 111.917 0.000 1 470 44 44 TRP CZ3 C 119.287 0.000 1 471 44 44 TRP N N 120.615 0.062 1 472 45 45 VAL H H 9.802 0.006 1 473 45 45 VAL HA H 4.938 0.002 1 474 45 45 VAL HB H 2.002 0.007 1 475 45 45 VAL HG1 H 0.873 0.008 2 476 45 45 VAL HG2 H 0.859 0.002 2 477 45 45 VAL CA C 62.406 0.000 1 478 45 45 VAL CB C 33.135 0.000 1 479 45 45 VAL CG1 C 22.163 0.044 1 480 45 45 VAL CG2 C 21.908 0.112 1 481 45 45 VAL N N 122.468 0.000 1 482 46 46 MET H H 9.708 0.006 1 483 46 46 MET HA H 5.011 0.005 1 484 46 46 MET HB2 H 1.794 0.003 2 485 46 46 MET HB3 H 2.867 0.003 2 486 46 46 MET HE H 2.035 0.000 1 487 46 46 MET HG2 H 2.193 0.005 2 488 46 46 MET HG3 H 2.384 0.009 2 489 46 46 MET CA C 54.274 0.000 1 490 46 46 MET CB C 35.952 0.000 1 491 46 46 MET CE C 17.839 0.000 1 492 46 46 MET CG C 31.436 0.129 1 493 46 46 MET N N 129.138 0.059 1 494 47 47 ASP H H 9.258 0.005 1 495 47 47 ASP HA H 4.937 0.007 1 496 47 47 ASP HB2 H 2.540 0.002 2 497 47 47 ASP HB3 H 3.258 0.004 2 498 47 47 ASP CA C 52.315 0.000 1 499 47 47 ASP CB C 41.340 0.014 1 500 47 47 ASP N N 127.023 0.000 1 501 48 48 LEU H H 8.334 0.001 1 502 48 48 LEU HA H 4.544 0.008 1 503 48 48 LEU HB2 H 2.211 0.006 2 504 48 48 LEU HB3 H 2.552 0.005 2 505 48 48 LEU HD1 H 0.875 0.000 2 506 48 48 LEU HD2 H 0.869 0.011 2 507 48 48 LEU HG H 1.050 0.001 1 508 48 48 LEU CA C 54.696 0.000 1 509 48 48 LEU CB C 41.304 0.000 1 510 48 48 LEU CD1 C 22.943 0.143 1 511 48 48 LEU CD2 C 22.181 0.017 1 512 48 48 LEU CG C 26.768 0.000 1 513 48 48 LEU N N 121.261 0.000 1 514 49 49 LYS H H 8.692 0.003 1 515 49 49 LYS HA H 4.211 0.000 1 516 49 49 LYS HB2 H 1.843 0.005 1 517 49 49 LYS HB3 H 1.843 0.005 1 518 49 49 LYS HD2 H 1.554 0.009 1 519 49 49 LYS HE2 H 2.887 0.000 1 520 49 49 LYS HG2 H 1.012 0.002 2 521 49 49 LYS HG3 H 1.045 0.000 2 522 49 49 LYS CA C 59.477 0.000 1 523 49 49 LYS CB C 31.791 0.000 1 524 49 49 LYS CD C 29.198 0.011 1 525 49 49 LYS CE C 42.072 0.000 1 526 49 49 LYS CG C 25.498 0.000 1 527 49 49 LYS N N 122.904 0.000 1 528 50 50 ASN H H 8.578 0.007 1 529 50 50 ASN HA H 4.549 0.002 1 530 50 50 ASN HB2 H 2.333 0.014 2 531 50 50 ASN HB3 H 2.652 0.000 2 532 50 50 ASN HD21 H 7.812 0.005 2 533 50 50 ASN HD22 H 6.824 0.001 2 534 50 50 ASN CA C 53.369 0.000 1 535 50 50 ASN CB C 39.402 0.000 1 536 50 50 ASN N N 116.574 0.000 1 537 50 50 ASN ND2 N 113.761 0.000 1 538 51 51 VAL H H 7.321 0.008 1 539 51 51 VAL HA H 3.386 0.006 1 540 51 51 VAL HB H 2.616 0.004 1 541 51 51 VAL HG1 H 0.713 0.000 2 542 51 51 VAL HG2 H 0.922 0.002 2 543 51 51 VAL CA C 65.086 0.000 1 544 51 51 VAL CB C 27.861 0.000 1 545 51 51 VAL CG1 C 22.104 0.000 1 546 51 51 VAL CG2 C 24.883 0.000 1 547 51 51 VAL N N 116.753 0.000 1 548 52 52 LYS H H 8.592 0.003 1 549 52 52 LYS HA H 4.599 0.002 1 550 52 52 LYS HB2 H 1.882 0.007 2 551 52 52 LYS HB3 H 1.670 0.007 2 552 52 52 LYS HD2 H 1.611 0.005 1 553 52 52 LYS HE2 H 2.931 0.005 1 554 52 52 LYS HG2 H 1.312 0.010 2 555 52 52 LYS HG3 H 1.326 0.013 2 556 52 52 LYS CA C 55.367 0.111 1 557 52 52 LYS CB C 36.193 0.000 1 558 52 52 LYS CD C 29.016 0.124 1 559 52 52 LYS CE C 41.780 0.000 1 560 52 52 LYS CG C 24.321 0.000 1 561 52 52 LYS N N 121.583 0.000 1 562 53 53 LEU H H 8.750 0.009 1 563 53 53 LEU HA H 5.664 0.001 1 564 53 53 LEU HB2 H 1.129 0.005 2 565 53 53 LEU HB3 H 1.991 0.000 2 566 53 53 LEU HD1 H 1.023 0.002 2 567 53 53 LEU HD2 H 0.852 0.001 2 568 53 53 LEU HG H 1.667 0.004 1 569 53 53 LEU CA C 53.923 0.000 1 570 53 53 LEU CB C 44.429 0.000 1 571 53 53 LEU CD1 C 23.557 0.000 1 572 53 53 LEU CD2 C 27.709 0.040 1 573 53 53 LEU CG C 27.622 0.000 1 574 53 53 LEU N N 125.757 0.053 1 575 54 54 VAL H H 9.112 0.009 1 576 54 54 VAL HA H 4.815 0.011 1 577 54 54 VAL HB H 2.092 0.002 1 578 54 54 VAL HG1 H 0.989 0.008 2 579 54 54 VAL HG2 H 0.970 0.000 2 580 54 54 VAL CA C 59.180 0.000 1 581 54 54 VAL CB C 36.437 0.000 1 582 54 54 VAL CG1 C 21.466 0.000 1 583 54 54 VAL CG2 C 21.402 0.000 1 584 54 54 VAL N N 122.424 0.000 1 585 55 55 GLU H H 8.627 0.003 1 586 55 55 GLU HA H 4.570 0.007 1 587 55 55 GLU HB2 H 1.350 0.005 2 588 55 55 GLU HB3 H 1.618 0.007 2 589 55 55 GLU HG2 H 0.839 0.008 2 590 55 55 GLU HG3 H 1.189 0.006 2 591 55 55 GLU CA C 55.566 0.095 1 592 55 55 GLU CB C 28.711 0.114 1 593 55 55 GLU CG C 35.607 0.000 1 594 55 55 GLU N N 126.256 0.000 1 595 56 56 SER H H 7.598 0.007 1 596 56 56 SER HA H 4.283 0.003 1 597 56 56 SER HB2 H 3.400 0.001 2 598 56 56 SER HB3 H 3.849 0.002 2 599 56 56 SER CA C 56.995 0.000 1 600 56 56 SER CB C 64.426 0.000 1 601 56 56 SER N N 121.514 0.000 1 602 57 57 ASP H H 8.077 0.007 1 603 57 57 ASP HA H 4.972 0.003 1 604 57 57 ASP HB2 H 2.206 0.002 2 605 57 57 ASP HB3 H 2.562 0.012 2 606 57 57 ASP CA C 51.304 0.000 1 607 57 57 ASP CB C 41.241 0.000 1 608 57 57 ASP N N 119.923 0.000 1 609 58 58 ASP H H 7.255 0.003 1 610 58 58 ASP HA H 4.433 0.003 1 611 58 58 ASP HB2 H 2.351 0.007 2 612 58 58 ASP HB3 H 2.806 0.009 2 613 58 58 ASP CA C 54.116 0.000 1 614 58 58 ASP CB C 41.938 0.000 1 615 58 58 ASP N N 119.834 0.000 1 616 59 59 ALA H H 8.090 0.003 1 617 59 59 ALA HA H 4.022 0.008 1 618 59 59 ALA HB H 1.249 0.002 1 619 59 59 ALA CA C 52.744 0.000 1 620 59 59 ALA CB C 19.250 0.000 1 621 59 59 ALA N N 121.307 0.000 1 622 60 60 ALA H H 8.086 0.003 1 623 60 60 ALA HA H 4.423 0.001 1 624 60 60 ALA HB H 1.120 0.004 1 625 60 60 ALA CA C 50.178 0.000 1 626 60 60 ALA CB C 24.347 0.000 1 627 60 60 ALA N N 118.896 0.000 1 628 61 61 GLU H H 7.884 0.008 1 629 61 61 GLU HA H 4.059 0.005 1 630 61 61 GLU HB2 H 1.942 0.009 1 631 61 61 GLU HB3 H 1.942 0.009 1 632 61 61 GLU HG2 H 2.216 0.005 2 633 61 61 GLU HG3 H 2.288 0.004 2 634 61 61 GLU CA C 58.110 0.000 1 635 61 61 GLU CB C 31.974 0.000 1 636 61 61 GLU CG C 38.415 0.000 1 637 61 61 GLU N N 119.209 0.000 1 638 62 62 ALA H H 7.163 0.004 1 639 62 62 ALA HA H 4.884 0.001 1 640 62 62 ALA HB H 1.048 0.001 1 641 62 62 ALA CA C 51.952 0.000 1 642 62 62 ALA CB C 21.082 0.000 1 643 62 62 ALA N N 118.733 0.053 1 644 63 63 THR H H 8.598 0.010 1 645 63 63 THR HA H 5.181 0.012 1 646 63 63 THR HB H 3.815 0.005 1 647 63 63 THR HG2 H 0.975 0.003 1 648 63 63 THR CA C 61.649 0.000 1 649 63 63 THR CB C 70.764 0.000 1 650 63 63 THR CG2 C 21.277 0.000 1 651 63 63 THR N N 118.003 0.000 1 652 64 64 LEU H H 9.617 0.007 1 653 64 64 LEU HA H 5.230 0.006 1 654 64 64 LEU HB2 H 1.645 0.004 2 655 64 64 LEU HB3 H 1.679 0.011 2 656 64 64 LEU HD1 H 0.858 0.005 2 657 64 64 LEU HD2 H 0.555 0.004 2 658 64 64 LEU HG H 1.579 0.006 1 659 64 64 LEU CA C 55.367 0.000 1 660 64 64 LEU CB C 43.857 0.000 1 661 64 64 LEU CD1 C 27.686 0.042 1 662 64 64 LEU CD2 C 24.650 0.000 1 663 64 64 LEU CG C 29.573 0.000 1 664 64 64 LEU N N 131.002 0.018 1 665 65 65 THR H H 9.162 0.003 1 666 65 65 THR HA H 5.813 0.005 1 667 65 65 THR HB H 3.947 0.000 1 668 65 65 THR HG2 H 1.141 0.004 1 669 65 65 THR CA C 61.767 0.000 1 670 65 65 THR CB C 70.246 0.000 1 671 65 65 THR CG2 C 20.776 0.000 1 672 65 65 THR N N 120.253 0.063 1 673 66 66 MET H H 9.053 0.003 1 674 66 66 MET HA H 4.829 0.010 1 675 66 66 MET HB2 H 2.327 0.010 1 676 66 66 MET HB3 H 2.327 0.010 1 677 66 66 MET HG2 H 2.254 0.004 2 678 66 66 MET HG3 H 2.644 0.007 2 679 66 66 MET CA C 54.886 0.000 1 680 66 66 MET CB C 37.130 0.000 1 681 66 66 MET CG C 31.431 0.191 1 682 66 66 MET N N 123.602 0.152 1 683 67 67 GLU H H 8.906 0.007 1 684 67 67 GLU HA H 4.984 0.003 1 685 67 67 GLU HB2 H 2.051 0.007 2 686 67 67 GLU HB3 H 2.456 0.013 2 687 67 67 GLU HG2 H 2.251 0.005 2 688 67 67 GLU HG3 H 2.529 0.004 2 689 67 67 GLU CA C 55.326 0.000 1 690 67 67 GLU CB C 31.261 0.061 1 691 67 67 GLU CG C 37.946 0.114 1 692 67 67 GLU N N 119.611 0.000 1 693 68 68 ASP H H 8.690 0.006 1 694 68 68 ASP HA H 4.373 0.006 1 695 68 68 ASP HB2 H 2.634 0.002 2 696 68 68 ASP HB3 H 2.950 0.007 2 697 68 68 ASP CA C 58.842 0.000 1 698 68 68 ASP CB C 43.328 0.000 1 699 68 68 ASP N N 122.290 0.000 1 700 69 69 ASP H H 8.939 0.011 1 701 69 69 ASP HA H 4.242 0.008 1 702 69 69 ASP HB2 H 2.648 0.009 2 703 69 69 ASP HB3 H 2.734 0.000 2 704 69 69 ASP CA C 57.698 0.058 1 705 69 69 ASP CB C 40.231 0.000 1 706 69 69 ASP N N 114.103 0.061 1 707 70 70 ILE H H 7.442 0.003 1 708 70 70 ILE HA H 4.010 0.005 1 709 70 70 ILE HB H 2.437 0.003 1 710 70 70 ILE HD1 H 0.694 0.004 1 711 70 70 ILE HG12 H 1.760 0.009 1 712 70 70 ILE HG13 H 1.760 0.009 1 713 70 70 ILE HG2 H 0.942 0.008 1 714 70 70 ILE CA C 60.750 0.000 1 715 70 70 ILE CB C 34.909 0.000 1 716 70 70 ILE CD1 C 8.057 0.000 1 717 70 70 ILE CG1 C 26.490 0.000 1 718 70 70 ILE CG2 C 16.600 0.000 1 719 70 70 ILE N N 121.486 0.000 1 720 71 71 MET H H 8.181 0.000 1 721 71 71 MET HA H 4.236 0.003 1 722 71 71 MET HB2 H 2.059 0.000 2 723 71 71 MET HB3 H 2.377 0.003 2 724 71 71 MET HG2 H 1.830 0.011 2 725 71 71 MET HG3 H 3.164 0.003 2 726 71 71 MET CA C 57.748 0.000 1 727 71 71 MET CB C 31.130 0.000 1 728 71 71 MET CG C 33.507 0.000 1 729 71 71 MET N N 120.727 0.000 1 730 72 72 PHE H H 8.422 0.008 1 731 72 72 PHE HA H 3.861 0.005 1 732 72 72 PHE HB2 H 2.645 0.000 2 733 72 72 PHE HB3 H 3.136 0.000 2 734 72 72 PHE HD1 H 6.956 0.004 1 735 72 72 PHE HD2 H 6.956 0.004 1 736 72 72 PHE HE1 H 7.249 0.006 1 737 72 72 PHE HE2 H 7.249 0.006 1 738 72 72 PHE HZ H 6.922 0.001 1 739 72 72 PHE CA C 62.136 0.000 1 740 72 72 PHE CB C 39.493 0.000 1 741 72 72 PHE CD1 C 129.566 0.000 1 742 72 72 PHE CE1 C 129.964 0.000 1 743 72 72 PHE CZ C 129.110 0.000 1 744 72 72 PHE N N 118.271 0.000 1 745 73 73 ALA H H 7.948 0.006 1 746 73 73 ALA HA H 3.828 0.006 1 747 73 73 ALA HB H 1.567 0.002 1 748 73 73 ALA CA C 55.538 0.051 1 749 73 73 ALA CB C 18.784 0.000 1 750 73 73 ALA N N 122.913 0.000 1 751 74 74 ILE H H 8.979 0.006 1 752 74 74 ILE HA H 4.308 0.005 1 753 74 74 ILE HB H 1.769 0.002 1 754 74 74 ILE HD1 H 0.702 0.001 1 755 74 74 ILE HG12 H 1.345 0.008 2 756 74 74 ILE HG13 H 1.104 0.009 2 757 74 74 ILE HG2 H 0.790 0.009 1 758 74 74 ILE CA C 63.754 0.000 1 759 74 74 ILE CB C 38.278 0.000 1 760 74 74 ILE CD1 C 15.078 0.000 1 761 74 74 ILE CG1 C 27.678 0.000 1 762 74 74 ILE CG2 C 16.741 0.000 1 763 74 74 ILE N N 118.160 0.072 1 764 75 75 GLY H H 8.739 0.010 1 765 75 75 GLY HA2 H 3.496 0.008 2 766 75 75 GLY HA3 H 3.316 0.001 2 767 75 75 GLY CA C 46.251 0.000 1 768 75 75 GLY N N 106.572 0.000 1 769 76 76 THR H H 7.027 0.004 1 770 76 76 THR HA H 4.221 0.004 1 771 76 76 THR HB H 4.133 0.001 1 772 76 76 THR HG2 H 0.428 0.003 1 773 76 76 THR CA C 60.848 0.000 1 774 76 76 THR CB C 70.010 0.000 1 775 76 76 THR CG2 C 20.383 0.000 1 776 76 76 THR N N 104.295 0.000 1 777 77 77 GLY H H 7.489 0.005 1 778 77 77 GLY HA2 H 4.049 0.002 2 779 77 77 GLY HA3 H 3.748 0.007 2 780 77 77 GLY CA C 45.608 0.000 1 781 77 77 GLY N N 108.671 0.000 1 782 78 78 ALA H H 7.980 0.005 1 783 78 78 ALA HA H 4.232 0.003 1 784 78 78 ALA HB H 1.331 0.002 1 785 78 78 ALA CA C 53.185 0.000 1 786 78 78 ALA CB C 19.294 0.000 1 787 78 78 ALA N N 122.198 0.064 1 788 79 79 LEU H H 6.878 0.002 1 789 79 79 LEU HA H 4.846 0.004 1 790 79 79 LEU HB2 H 1.242 0.005 2 791 79 79 LEU HB3 H 1.414 0.003 2 792 79 79 LEU HD1 H 0.830 0.011 2 793 79 79 LEU HD2 H 0.816 0.011 2 794 79 79 LEU HG H 1.384 0.006 1 795 79 79 LEU CA C 50.949 0.000 1 796 79 79 LEU CB C 46.042 0.000 1 797 79 79 LEU CD1 C 23.048 0.008 1 798 79 79 LEU CD2 C 26.545 0.000 1 799 79 79 LEU CG C 26.498 0.000 1 800 79 79 LEU N N 119.253 0.000 1 801 80 80 PRO HA H 4.503 0.004 1 802 80 80 PRO HB2 H 1.789 0.004 2 803 80 80 PRO HB3 H 2.627 0.008 2 804 80 80 PRO HD2 H 3.889 0.000 2 805 80 80 PRO HD3 H 3.589 0.004 2 806 80 80 PRO HG2 H 1.967 0.007 2 807 80 80 PRO HG3 H 2.107 0.007 2 808 80 80 PRO CA C 62.489 0.000 1 809 80 80 PRO CB C 32.962 0.093 1 810 80 80 PRO CD C 51.725 0.000 1 811 80 80 PRO CG C 27.714 0.000 1 812 81 81 ALA H H 9.915 0.012 1 813 81 81 ALA HA H 3.803 0.009 1 814 81 81 ALA HB H 1.328 0.007 1 815 81 81 ALA CA C 55.561 0.000 1 816 81 81 ALA CB C 17.875 0.137 1 817 81 81 ALA N N 129.605 0.000 1 818 82 82 LYS H H 9.541 0.005 1 819 82 82 LYS HA H 4.069 0.007 1 820 82 82 LYS HB2 H 1.774 0.006 2 821 82 82 LYS HB3 H 1.823 0.000 2 822 82 82 LYS HD2 H 1.560 0.000 2 823 82 82 LYS HD3 H 1.623 0.009 2 824 82 82 LYS HE2 H 2.930 0.000 1 825 82 82 LYS HG2 H 1.339 0.000 2 826 82 82 LYS HG3 H 1.553 0.009 2 827 82 82 LYS CA C 60.080 0.000 1 828 82 82 LYS CB C 32.225 0.000 1 829 82 82 LYS CD C 29.091 0.125 1 830 82 82 LYS CE C 41.780 0.000 1 831 82 82 LYS CG C 26.128 0.050 1 832 82 82 LYS N N 114.922 0.000 1 833 83 83 GLU H H 6.992 0.005 1 834 83 83 GLU HA H 4.226 0.004 1 835 83 83 GLU HB2 H 2.018 0.012 2 836 83 83 GLU HB3 H 2.040 0.007 2 837 83 83 GLU HG2 H 2.176 0.005 2 838 83 83 GLU HG3 H 2.235 0.007 2 839 83 83 GLU CA C 58.541 0.000 1 840 83 83 GLU CB C 29.331 0.000 1 841 83 83 GLU CG C 35.988 0.140 1 842 83 83 GLU N N 119.352 0.036 1 843 84 84 ALA H H 7.903 0.007 1 844 84 84 ALA HA H 3.826 0.010 1 845 84 84 ALA HB H 1.343 0.005 1 846 84 84 ALA CA C 55.721 0.000 1 847 84 84 ALA CB C 18.182 0.000 1 848 84 84 ALA N N 120.850 0.000 1 849 85 85 MET H H 8.162 0.003 1 850 85 85 MET HA H 4.281 0.006 1 851 85 85 MET HB2 H 2.113 0.000 2 852 85 85 MET HB3 H 2.128 0.003 2 853 85 85 MET HE H 2.123 0.010 1 854 85 85 MET HG2 H 2.484 0.000 2 855 85 85 MET HG3 H 2.404 0.005 2 856 85 85 MET CA C 59.463 0.000 1 857 85 85 MET CB C 33.434 0.079 1 858 85 85 MET CE C 20.964 0.000 1 859 85 85 MET CG C 32.582 0.000 1 860 85 85 MET N N 115.550 0.038 1 861 86 86 ALA H H 7.982 0.005 1 862 86 86 ALA HA H 4.211 0.007 1 863 86 86 ALA HB H 1.588 0.008 1 864 86 86 ALA CA C 54.755 0.000 1 865 86 86 ALA CB C 18.284 0.000 1 866 86 86 ALA N N 123.039 0.000 1 867 87 87 GLN H H 7.658 0.006 1 868 87 87 GLN HA H 4.373 0.002 1 869 87 87 GLN HB2 H 1.758 0.000 2 870 87 87 GLN HB3 H 2.417 0.014 2 871 87 87 GLN HE21 H 7.509 0.003 2 872 87 87 GLN HE22 H 6.668 0.012 2 873 87 87 GLN HG2 H 2.388 0.005 2 874 87 87 GLN HG3 H 2.597 0.001 2 875 87 87 GLN CA C 55.036 0.000 1 876 87 87 GLN CB C 28.821 0.000 1 877 87 87 GLN CG C 33.794 0.019 1 878 87 87 GLN N N 113.895 0.000 1 879 87 87 GLN NE2 N 110.356 0.000 1 880 88 88 ASP H H 8.114 0.002 1 881 88 88 ASP HA H 4.500 0.007 1 882 88 88 ASP HB2 H 2.752 0.009 2 883 88 88 ASP HB3 H 3.077 0.008 2 884 88 88 ASP CA C 55.941 0.000 1 885 88 88 ASP CB C 38.778 0.000 1 886 88 88 ASP N N 116.010 0.000 1 887 89 89 LYS H H 8.390 0.009 1 888 89 89 LYS HA H 4.440 0.001 1 889 89 89 LYS HB2 H 1.572 0.002 2 890 89 89 LYS HB3 H 2.125 0.002 2 891 89 89 LYS HD2 H 1.610 0.000 1 892 89 89 LYS HE2 H 2.989 0.000 2 893 89 89 LYS HE3 H 2.951 0.005 2 894 89 89 LYS HG2 H 1.411 0.003 2 895 89 89 LYS HG3 H 1.454 0.006 2 896 89 89 LYS CA C 55.418 0.175 1 897 89 89 LYS CB C 33.527 0.000 1 898 89 89 LYS CD C 28.991 0.000 1 899 89 89 LYS CE C 42.113 0.000 1 900 89 89 LYS CG C 25.394 0.000 1 901 89 89 LYS N N 113.390 0.000 1 902 90 90 MET H H 7.225 0.005 1 903 90 90 MET HA H 4.873 0.006 1 904 90 90 MET HB2 H 1.814 0.002 2 905 90 90 MET HB3 H 1.865 0.000 2 906 90 90 MET HG2 H 2.092 0.002 2 907 90 90 MET HG3 H 2.251 0.004 2 908 90 90 MET CA C 55.376 0.194 1 909 90 90 MET CB C 37.343 0.000 1 910 90 90 MET CG C 31.066 0.137 1 911 90 90 MET N N 115.904 0.060 1 912 91 91 GLU H H 8.708 0.005 1 913 91 91 GLU HA H 4.734 0.001 1 914 91 91 GLU HB2 H 2.038 0.010 2 915 91 91 GLU HB3 H 1.897 0.009 2 916 91 91 GLU HG2 H 2.227 0.003 2 917 91 91 GLU HG3 H 2.255 0.000 2 918 91 91 GLU CA C 54.742 0.000 1 919 91 91 GLU CB C 32.709 0.000 1 920 91 91 GLU CG C 36.188 0.000 1 921 91 91 GLU N N 124.675 0.000 1 922 92 92 VAL H H 8.843 0.004 1 923 92 92 VAL HA H 5.163 0.001 1 924 92 92 VAL HB H 1.954 0.002 1 925 92 92 VAL HG1 H 0.845 0.007 2 926 92 92 VAL HG2 H 0.907 0.003 2 927 92 92 VAL CA C 60.442 0.000 1 928 92 92 VAL CB C 34.316 0.000 1 929 92 92 VAL CG1 C 22.169 0.000 1 930 92 92 VAL CG2 C 21.767 0.000 1 931 92 92 VAL N N 122.379 0.000 1 932 93 93 ASP H H 9.084 0.008 1 933 93 93 ASP HA H 4.991 0.005 1 934 93 93 ASP HB2 H 2.545 0.009 2 935 93 93 ASP HB3 H 2.524 0.001 2 936 93 93 ASP CA C 52.384 0.000 1 937 93 93 ASP CB C 44.868 0.000 1 938 93 93 ASP N N 126.576 0.000 1 939 94 94 GLY H H 8.471 0.004 1 940 94 94 GLY HA2 H 4.391 0.003 2 941 94 94 GLY HA3 H 3.686 0.010 2 942 94 94 GLY CA C 44.767 0.000 1 943 94 94 GLY N N 109.830 0.000 1 944 95 95 GLN H H 8.335 0.012 1 945 95 95 GLN HA H 4.470 0.004 1 946 95 95 GLN HB2 H 1.791 0.008 2 947 95 95 GLN HB3 H 2.039 0.006 2 948 95 95 GLN HE21 H 7.650 0.004 2 949 95 95 GLN HE22 H 6.834 0.005 2 950 95 95 GLN HG2 H 2.277 0.010 2 951 95 95 GLN HG3 H 2.379 0.007 2 952 95 95 GLN CA C 55.025 0.000 1 953 95 95 GLN CB C 27.281 0.144 1 954 95 95 GLN CG C 33.850 0.000 1 955 95 95 GLN N N 123.674 0.000 1 956 95 95 GLN NE2 N 111.397 0.114 1 957 96 96 VAL H H 7.858 0.002 1 958 96 96 VAL HA H 3.261 0.003 1 959 96 96 VAL HB H 1.982 0.007 1 960 96 96 VAL HG1 H 0.918 0.007 2 961 96 96 VAL HG2 H 0.962 0.000 2 962 96 96 VAL CA C 66.067 0.000 1 963 96 96 VAL CB C 31.964 0.000 1 964 96 96 VAL CG1 C 20.683 0.000 1 965 96 96 VAL CG2 C 21.507 0.056 1 966 96 96 VAL N N 125.103 0.000 1 967 97 97 GLU H H 9.270 0.007 1 968 97 97 GLU HA H 4.110 0.006 1 969 97 97 GLU HB2 H 2.048 0.001 2 970 97 97 GLU HB3 H 2.144 0.008 2 971 97 97 GLU HG2 H 2.294 0.008 2 972 97 97 GLU HG3 H 2.362 0.000 2 973 97 97 GLU CA C 58.943 0.000 1 974 97 97 GLU CB C 28.009 0.000 1 975 97 97 GLU CG C 36.087 0.000 1 976 97 97 GLU N N 116.116 0.000 1 977 98 98 LEU H H 7.801 0.005 1 978 98 98 LEU HA H 4.017 0.008 1 979 98 98 LEU HB2 H 1.094 0.007 2 980 98 98 LEU HB3 H 1.628 0.004 2 981 98 98 LEU HD1 H 0.302 0.001 2 982 98 98 LEU HD2 H 0.075 0.002 2 983 98 98 LEU HG H 1.536 0.009 1 984 98 98 LEU CA C 56.378 0.000 1 985 98 98 LEU CB C 40.832 0.000 1 986 98 98 LEU CD1 C 26.274 0.000 1 987 98 98 LEU CD2 C 19.588 0.000 1 988 98 98 LEU CG C 25.967 0.000 1 989 98 98 LEU N N 115.341 0.064 1 990 99 99 ILE H H 8.317 0.001 1 991 99 99 ILE HA H 3.890 0.003 1 992 99 99 ILE HB H 1.689 0.007 1 993 99 99 ILE HD1 H 0.505 0.001 1 994 99 99 ILE HG12 H 1.087 0.007 2 995 99 99 ILE HG13 H 1.089 0.008 2 996 99 99 ILE HG2 H 0.763 0.001 1 997 99 99 ILE CA C 64.533 0.000 1 998 99 99 ILE CB C 36.960 0.000 1 999 99 99 ILE CD1 C 15.083 0.000 1 1000 99 99 ILE CG1 C 25.626 0.000 1 1001 99 99 ILE CG2 C 18.162 0.000 1 1002 99 99 ILE N N 117.869 0.000 1 1003 100 100 PHE H H 6.716 0.008 1 1004 100 100 PHE HA H 4.442 0.005 1 1005 100 100 PHE HB2 H 2.880 0.005 2 1006 100 100 PHE HB3 H 3.565 0.001 2 1007 100 100 PHE HD1 H 7.367 0.005 1 1008 100 100 PHE HD2 H 7.367 0.005 1 1009 100 100 PHE HE1 H 7.023 0.002 1 1010 100 100 PHE HE2 H 7.023 0.002 1 1011 100 100 PHE HZ H 6.918 0.003 1 1012 100 100 PHE CA C 59.642 0.000 1 1013 100 100 PHE CB C 37.290 0.000 1 1014 100 100 PHE CD1 C 131.265 0.162 1 1015 100 100 PHE CE1 C 130.480 0.000 1 1016 100 100 PHE CZ C 129.110 0.000 1 1017 100 100 PHE N N 117.958 0.000 1 1018 101 101 LEU H H 7.225 0.004 1 1019 101 101 LEU HA H 4.273 0.000 1 1020 101 101 LEU HB2 H 1.739 0.001 2 1021 101 101 LEU HB3 H 1.935 0.003 2 1022 101 101 LEU HD1 H 1.153 0.007 2 1023 101 101 LEU HD2 H 1.028 0.003 2 1024 101 101 LEU HG H 1.155 0.004 1 1025 101 101 LEU CA C 56.080 0.000 1 1026 101 101 LEU CB C 42.386 0.000 1 1027 101 101 LEU CD1 C 26.459 0.000 1 1028 101 101 LEU CD2 C 21.671 0.000 1 1029 101 101 LEU CG C 26.990 0.000 1 1030 101 101 LEU N N 116.083 0.000 1 1031 102 102 LEU H H 7.281 0.005 1 1032 102 102 LEU HA H 4.444 0.004 1 1033 102 102 LEU HB2 H 1.420 0.004 2 1034 102 102 LEU HB3 H 1.969 0.005 2 1035 102 102 LEU HD1 H 0.543 0.006 2 1036 102 102 LEU HD2 H -0.011 0.003 2 1037 102 102 LEU HG H 1.033 0.008 1 1038 102 102 LEU CA C 55.007 0.000 1 1039 102 102 LEU CB C 42.591 0.000 1 1040 102 102 LEU CD1 C 21.397 0.000 1 1041 102 102 LEU CD2 C 24.460 0.000 1 1042 102 102 LEU CG C 21.128 0.000 1 1043 102 102 LEU N N 110.993 0.000 1 1044 103 103 GLU H H 7.082 0.005 1 1045 103 103 GLU HA H 4.022 0.003 1 1046 103 103 GLU HB2 H 2.288 0.000 2 1047 103 103 GLU HB3 H 2.251 0.003 2 1048 103 103 GLU HG2 H 2.517 0.005 2 1049 103 103 GLU HG3 H 2.251 0.000 2 1050 103 103 GLU CA C 61.664 0.000 1 1051 103 103 GLU CB C 28.286 0.000 1 1052 103 103 GLU CG C 38.192 0.000 1 1053 103 103 GLU N N 117.094 0.000 1 1054 104 104 PRO HA H 4.305 0.001 1 1055 104 104 PRO HB2 H 0.937 0.011 2 1056 104 104 PRO HB3 H 2.122 0.000 2 1057 104 104 PRO HD2 H 3.736 0.004 2 1058 104 104 PRO HD3 H 3.494 0.002 2 1059 104 104 PRO HG2 H 1.799 0.010 2 1060 104 104 PRO HG3 H 1.813 0.006 2 1061 104 104 PRO CA C 65.050 0.000 1 1062 104 104 PRO CB C 31.213 0.000 1 1063 104 104 PRO CD C 50.916 0.000 1 1064 104 104 PRO CG C 27.670 0.000 1 1065 105 105 PHE H H 7.513 0.008 1 1066 105 105 PHE HA H 4.456 0.002 1 1067 105 105 PHE HB2 H 2.951 0.004 2 1068 105 105 PHE HB3 H 3.097 0.002 2 1069 105 105 PHE HD1 H 7.300 0.006 1 1070 105 105 PHE HD2 H 7.300 0.006 1 1071 105 105 PHE HE1 H 7.393 0.004 1 1072 105 105 PHE HE2 H 7.393 0.004 1 1073 105 105 PHE HZ H 7.165 0.006 1 1074 105 105 PHE CA C 58.705 0.000 1 1075 105 105 PHE CB C 40.097 0.000 1 1076 105 105 PHE CD1 C 129.444 0.000 1 1077 105 105 PHE CE1 C 130.104 0.000 1 1078 105 105 PHE CZ C 127.938 0.000 1 1079 105 105 PHE N N 111.573 0.000 1 1080 106 106 ILE H H 7.778 0.005 1 1081 106 106 ILE HA H 3.363 0.004 1 1082 106 106 ILE HB H 1.859 0.005 1 1083 106 106 ILE HD1 H 1.003 0.004 1 1084 106 106 ILE HG12 H 1.882 0.000 2 1085 106 106 ILE HG13 H 0.770 0.012 2 1086 106 106 ILE HG2 H 0.762 0.009 1 1087 106 106 ILE CA C 66.626 0.000 1 1088 106 106 ILE CB C 37.894 0.000 1 1089 106 106 ILE CD1 C 14.056 0.000 1 1090 106 106 ILE CG1 C 30.053 0.000 1 1091 106 106 ILE CG2 C 16.646 0.000 1 1092 106 106 ILE N N 124.828 0.000 1 1093 107 107 ALA H H 8.340 0.005 1 1094 107 107 ALA HA H 4.113 0.002 1 1095 107 107 ALA HB H 1.363 0.004 1 1096 107 107 ALA CA C 53.967 0.000 1 1097 107 107 ALA CB C 18.091 0.000 1 1098 107 107 ALA N N 120.459 0.000 1 1099 108 108 SER H H 7.634 0.009 1 1100 108 108 SER HA H 4.461 0.005 1 1101 108 108 SER HB2 H 4.101 0.008 2 1102 108 108 SER HB3 H 4.185 0.009 2 1103 108 108 SER CA C 58.911 0.000 1 1104 108 108 SER CB C 64.367 0.000 1 1105 108 108 SER N N 111.707 0.000 1 1106 109 109 LEU H H 7.457 0.005 1 1107 109 109 LEU HA H 4.231 0.005 1 1108 109 109 LEU HB2 H 1.173 0.007 2 1109 109 109 LEU HB3 H 2.036 0.008 2 1110 109 109 LEU HD1 H 0.508 0.008 2 1111 109 109 LEU HD2 H 0.542 0.003 2 1112 109 109 LEU HG H 0.711 0.000 1 1113 109 109 LEU CA C 54.651 0.000 1 1114 109 109 LEU CB C 40.701 0.000 1 1115 109 109 LEU CD1 C 22.365 0.000 1 1116 109 109 LEU CD2 C 22.441 0.000 1 1117 109 109 LEU CG C 24.968 0.000 1 1118 109 109 LEU N N 122.245 0.000 1 1119 110 110 LYS H H 7.584 0.007 1 1120 110 110 LYS HA H 4.273 0.004 1 1121 110 110 LYS HB2 H 1.786 0.004 1 1122 110 110 LYS HD2 H 1.610 0.000 1 1123 110 110 LYS HE2 H 2.930 0.000 1 1124 110 110 LYS HG2 H 1.379 0.003 2 1125 110 110 LYS HG3 H 1.327 0.000 2 1126 110 110 LYS CA C 56.871 0.062 1 1127 110 110 LYS CB C 32.830 0.000 1 1128 110 110 LYS CD C 28.780 0.000 1 1129 110 110 LYS CE C 41.780 0.000 1 1130 110 110 LYS CG C 24.910 0.000 1 1131 110 110 LYS N N 126.036 0.000 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 'PALMITIC ACID' _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 1 111 1 PLM H21 H 1.902 0.000 1 2 111 1 PLM H22 H 1.902 0.000 1 3 111 1 PLM H31 H 0.966 0.000 1 4 111 1 PLM H32 H 0.966 0.000 1 5 111 1 PLM H41 H 0.996 0.021 1 6 111 1 PLM H42 H 0.996 0.021 1 7 111 1 PLM H51 H 1.072 0.000 1 8 111 1 PLM H52 H 1.072 0.000 1 9 111 1 PLM H61 H 1.036 0.000 1 10 111 1 PLM H62 H 1.036 0.000 1 11 111 1 PLM H71 H 1.072 0.040 1 12 111 1 PLM H72 H 1.072 0.040 1 13 111 1 PLM H81 H 1.055 0.000 1 14 111 1 PLM H82 H 1.055 0.000 1 15 111 1 PLM H91 H 1.071 0.015 1 16 111 1 PLM H92 H 1.071 0.015 1 17 111 1 PLM H101 H 1.035 0.000 1 18 111 1 PLM H102 H 1.035 0.000 1 19 111 1 PLM H111 H 1.063 0.000 1 20 111 1 PLM H112 H 1.063 0.000 1 21 111 1 PLM H121 H 1.063 0.000 1 22 111 1 PLM H122 H 1.063 0.000 1 23 111 1 PLM H131 H 1.013 0.000 1 24 111 1 PLM H132 H 1.013 0.000 1 25 111 1 PLM H141 H 1.071 0.000 1 26 111 1 PLM H142 H 1.071 0.000 1 27 111 1 PLM H151 H 1.076 0.000 1 28 111 1 PLM H152 H 1.076 0.000 1 29 111 1 PLM H161 H 0.694 0.000 1 30 111 1 PLM H162 H 0.694 0.000 1 31 111 1 PLM H163 H 0.694 0.000 1 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_2 $sample_2 $sample_3 $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 _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DHN 3 LEU H 3 LEU N -14.91 ? ? . . 3.000 DHN 4 LYS H 4 LYS N -18.24 ? ? . . 3.000 DHN 5 SER H 5 SER N -12.25 ? ? . . 3.000 DHN 6 ASP H 6 ASP N 15.38 ? ? . . 3.000 DHN 7 GLU H 7 GLU N -8.10 ? ? . . 3.000 DHN 8 VAL H 8 VAL N -0.52 ? ? . . 3.000 DHN 9 PHE H 9 PHE N 9.31 ? ? . . 3.000 DHN 10 ALA H 10 ALA N 2.25 ? ? . . 3.000 DHN 11 LYS H 11 LYS N -13.91 ? ? . . 3.000 DHN 12 ILE H 12 ILE N 3.71 ? ? . . 3.000 DHN 13 ALA H 13 ALA N 13.34 ? ? . . 3.000 DHN 14 LYS H 14 LYS N -0.02 ? ? . . 3.000 DHN 15 ARG H 15 ARG N -6.83 ? ? . . 3.000 DHN 16 LEU H 16 LEU N 24.39 ? ? . . 3.000 DHN 20 ASP H 20 ASP N -1.82 ? ? . . 3.000 DHN 26 VAL H 26 VAL N 12.67 ? ? . . 3.000 DHN 30 TYR H 30 TYR N -4.09 ? ? . . 3.000 DHN 31 LYS H 31 LYS N 11.99 ? ? . . 3.000 DHN 32 PHE H 32 PHE N 0.97 ? ? . . 3.000 DHN 33 ARG H 33 ARG N 22.74 ? ? . . 3.000 DHN 34 ILE H 34 ILE N 2.44 ? ? . . 3.000 DHN 36 GLN H 36 GLN N 2.44 ? ? . . 3.000 DHN 37 GLY H 37 GLY N 18.40 ? ? . . 3.000 DHN 38 GLY H 38 GLY N 4.11 ? ? . . 3.000 DHN 39 LYS H 39 LYS N 10.69 ? ? . . 3.000 DHN 40 VAL H 40 VAL N -1.52 ? ? . . 3.000 DHN 41 VAL H 41 VAL N 26.75 ? ? . . 3.000 DHN 42 LYS H 42 LYS N 15.53 ? ? . . 3.000 DHN 43 ASN H 43 ASN N 15.93 ? ? . . 3.000 DHN 44 TRP H 44 TRP N 0.977 ? ? . . 3.000 DHN 45 VAL H 45 VAL N 16.13 ? ? . . 3.000 DHN 46 MET H 46 MET N -3.29 ? ? . . 3.000 DHN 47 ASP H 47 ASP N 25.41 ? ? . . 3.000 DHN 48 LEU H 48 LEU N -12.29 ? ? . . 3.000 DHN 49 LYS H 49 LYS N 12.81 ? ? . . 3.000 DHN 50 ASN H 50 ASN N -13.91 ? ? . . 3.000 DHN 51 VAL H 51 VAL N -4.69 ? ? . . 3.000 DHN 52 LYS H 52 LYS N 5.19 ? ? . . 3.000 DHN 54 VAL H 54 VAL N 17.20 ? ? . . 3.000 DHN 55 GLU H 55 GLU N 4.02 ? ? . . 3.000 DHN 56 SER H 56 SER N 9.59 ? ? . . 3.000 DHN 57 ASP H 57 ASP N 14.20 ? ? . . 3.000 DHN 58 ASP H 58 ASP N -0.22 ? ? . . 3.000 DHN 59 ALA H 59 ALA N -3.90 ? ? . . 3.000 DHN 60 ALA H 60 ALA N -14.06 ? ? . . 3.000 DHN 61 GLU H 61 GLU N -36.34 ? ? . . 3.000 DHN 62 ALA H 62 ALA N 3.51 ? ? . . 3.000 DHN 63 THR H 63 THR N 4.67 ? ? . . 3.000 DHN 64 LEU H 64 LEU N -6.14 ? ? . . 3.000 DHN 65 THR H 65 THR N 20.20 ? ? . . 3.000 DHN 66 MET H 66 MET N 10.41 ? ? . . 3.000 DHN 67 GLU H 67 GLU N 4.85 ? ? . . 3.000 DHN 68 ASP H 68 ASP N 19.74 ? ? . . 3.000 DHN 69 ASP H 69 ASP N 4.18 ? ? . . 3.000 DHN 70 ILE H 70 ILE N 7.38 ? ? . . 3.000 DHN 71 MET H 71 MET N 27.17 ? ? . . 3.000 DHN 72 PHE H 72 PHE N 11.59 ? ? . . 3.000 DHN 73 ALA H 73 ALA N 0.62 ? ? . . 3.000 DHN 74 ILE H 74 ILE N 12.86 ? ? . . 3.000 DHN 75 GLY H 75 GLY N 20.69 ? ? . . 3.000 DHN 76 THR H 76 THR N -13.81 ? ? . . 3.000 DHN 77 GLY H 77 GLY N 4.35 ? ? . . 3.000 DHN 78 ALA H 78 ALA N 21.22 ? ? . . 3.000 DHN 79 LEU H 79 LEU N -9.30 ? ? . . 3.000 DHN 81 ALA H 81 ALA N -14.81 ? ? . . 3.000 DHN 82 LYS H 82 LYS N -2.62 ? ? . . 3.000 DHN 83 GLU H 83 GLU N -11.28 ? ? . . 3.000 DHN 84 ALA H 84 ALA N -15.81 ? ? . . 3.000 DHN 85 MET H 85 MET N -0.09 ? ? . . 3.000 DHN 86 ALA H 86 ALA N -8.99 ? ? . . 3.000 DHN 87 GLN H 87 GLN N -19.05 ? ? . . 3.000 DHN 88 ASP H 88 ASP N 37.37 ? ? . . 3.000 DHN 89 LYS H 89 LYS N 33.23 ? ? . . 3.000 DHN 90 MET H 90 MET N 15.60 ? ? . . 3.000 DHN 91 GLU H 91 GLU N 25.50 ? ? . . 3.000 DHN 92 VAL H 92 VAL N -1.35 ? ? . . 3.000 DHN 93 ASP H 93 ASP N 0.84 ? ? . . 3.000 DHN 94 GLY H 94 GLY N -12.04 ? ? . . 3.000 DHN 96 VAL H 96 VAL N -7.17 ? ? . . 3.000 DHN 97 GLU H 97 GLU N 7.98 ? ? . . 3.000 DHN 98 LEU H 98 LEU N 0.77 ? ? . . 3.000 DHN 99 ILE H 99 ILE N -12.37 ? ? . . 3.000 DHN 100 PHE H 100 PHE N 6.71 ? ? . . 3.000 DHN 101 LEU H 101 LEU N 4.11 ? ? . . 3.000 DHN 102 LEU H 102 LEU N -14.59 ? ? . . 3.000 DHN 103 GLU H 103 GLU N 14.06 ? ? . . 3.000 DHN 105 PHE H 105 PHE N -6.00 ? ? . . 3.000 DHN 106 ILE H 106 ILE N 19.64 ? ? . . 3.000 DHN 107 ALA H 107 ALA N 36.03 ? ? . . 3.000 DHN 108 SER H 108 SER N 14.56 ? ? . . 3.000 DHN 109 LEU H 109 LEU N -5.36 ? ? . . 3.000 DHN 110 LYS H 110 LYS N 11.24 ? ? . . 3.000 stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_