data_16662 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of apo Sterol Carrier Protein - 2 from Aedes aegypti (AeSCP-2) ; _BMRB_accession_number 16662 _BMRB_flat_file_name bmr16662.str _Entry_type original _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 1 residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 657 "13C chemical shifts" 375 "15N chemical shifts" 113 "residual dipolar couplings" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-25 update BMRB 'complete entry citation' 2010-05-05 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_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 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $AeSCP-2 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AeSCP-2 _Molecular_mass 12287.329 _Mol_thiol_state 'not present' _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 16665 AeSCP-2-PA 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $AeSCP-2 '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 'recombinant technology' . Escherichia coli . 'pGEX-4T-2 tag' 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 2 mM '[U-100% 13C; U-100% 15N]' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AeSCP-2 1 mM '[U-100% 15N]' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' 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 1 mM '[U-100% 15N]' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'P.GUNTERT ET AL.' . . 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 900 _Details . save_ save_spectrometer_2 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_TROSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_TROSY_13 _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 'ionic strength' 10 . mM pH 7.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HNCO' 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 _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 4.514 0.008 1 3 2 2 SER HB2 H 3.781 0.007 2 4 2 2 SER HB3 H 3.833 0.008 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 8.470 0.017 1 8 3 3 LEU HA H 4.594 0.009 1 9 3 3 LEU HB2 H 1.684 0.009 2 10 3 3 LEU HB3 H 1.832 0.012 2 11 3 3 LEU HD1 H 0.795 0.007 2 12 3 3 LEU HD2 H 0.891 0.007 2 13 3 3 LEU HG H 1.564 0.003 1 14 3 3 LEU CA C 53.803 0.000 1 15 3 3 LEU CB C 41.677 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 26.336 0.000 1 19 3 3 LEU N N 126.252 0.000 1 20 4 4 LYS H H 10.717 0.015 1 21 4 4 LYS HA H 3.895 0.005 1 22 4 4 LYS HB2 H 1.277 0.009 2 23 4 4 LYS HB3 H 1.516 0.008 2 24 4 4 LYS HD2 H 1.133 0.006 2 25 4 4 LYS HD3 H 1.334 0.011 2 26 4 4 LYS HE2 H 2.433 0.003 2 27 4 4 LYS HE3 H 2.425 0.006 2 28 4 4 LYS HG2 H 1.063 0.006 2 29 4 4 LYS HG3 H 1.296 0.000 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 28.823 0.000 1 33 4 4 LYS CE C 41.247 0.000 1 34 4 4 LYS CG C 24.790 0.000 1 35 4 4 LYS N N 130.592 0.000 1 36 5 5 SER H H 10.877 0.004 1 37 5 5 SER HA H 3.872 0.008 1 38 5 5 SER HB2 H 4.058 0.004 2 39 5 5 SER HB3 H 4.316 0.005 2 40 5 5 SER HG H 6.249 0.007 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 111.730 0.000 1 44 6 6 ASP H H 7.828 0.011 1 45 6 6 ASP HA H 4.733 0.008 1 46 6 6 ASP HB2 H 2.879 0.008 2 47 6 6 ASP HB3 H 3.011 0.006 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 125.690 0.000 1 51 7 7 GLU H H 7.751 0.006 1 52 7 7 GLU HA H 4.192 0.002 1 53 7 7 GLU HB2 H 2.092 0.005 2 54 7 7 GLU HB3 H 2.280 0.007 2 55 7 7 GLU HG2 H 2.288 0.007 2 56 7 7 GLU HG3 H 2.387 0.005 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 36.100 0.000 1 60 7 7 GLU N N 118.613 0.000 1 61 8 8 VAL H H 7.018 0.002 1 62 8 8 VAL HA H 3.336 0.004 1 63 8 8 VAL HB H 1.758 0.012 1 64 8 8 VAL HG1 H 0.206 0.008 2 65 8 8 VAL HG2 H 0.778 0.010 2 66 8 8 VAL CA C 65.407 0.000 1 67 8 8 VAL CB C 30.983 0.000 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 118.113 0.000 1 71 9 9 PHE H H 7.405 0.012 1 72 9 9 PHE HA H 3.503 0.008 1 73 9 9 PHE HB2 H 1.783 0.005 2 74 9 9 PHE HB3 H 1.982 0.004 2 75 9 9 PHE HD1 H 6.522 0.009 1 76 9 9 PHE HD2 H 6.522 0.009 1 77 9 9 PHE HE1 H 6.387 0.011 1 78 9 9 PHE HE2 H 6.387 0.011 1 79 9 9 PHE HZ H 6.461 0.001 1 80 9 9 PHE CA C 63.331 0.000 1 81 9 9 PHE CB C 37.270 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 7.920 0.009 1 87 10 10 ALA HA H 4.184 0.003 1 88 10 10 ALA HB H 1.504 0.001 1 89 10 10 ALA CA C 55.267 0.000 1 90 10 10 ALA CB C 17.546 0.000 1 91 10 10 ALA N N 122.823 0.000 1 92 11 11 LYS H H 7.350 0.005 1 93 11 11 LYS HA H 4.020 0.005 1 94 11 11 LYS HB2 H 1.698 0.006 2 95 11 11 LYS HB3 H 1.995 0.001 2 96 11 11 LYS HD2 H 1.554 0.000 2 97 11 11 LYS HD3 H 1.552 0.000 2 98 11 11 LYS HE2 H 2.824 0.010 2 99 11 11 LYS HE3 H 2.844 0.009 2 100 11 11 LYS HG2 H 1.417 0.002 2 101 11 11 LYS HG3 H 1.735 0.000 2 102 11 11 LYS CA C 59.500 0.000 1 103 11 11 LYS CB C 32.841 0.000 1 104 11 11 LYS CD C 29.233 0.000 1 105 11 11 LYS CE C 42.113 0.000 1 106 11 11 LYS CG C 25.864 0.000 1 107 11 11 LYS N N 118.855 0.000 1 108 12 12 ILE H H 8.430 0.009 1 109 12 12 ILE HA H 3.268 0.005 1 110 12 12 ILE HB H 1.705 0.004 1 111 12 12 ILE HD1 H 0.006 0.002 1 112 12 12 ILE HG12 H 1.577 0.005 2 113 12 12 ILE HG13 H 0.560 0.009 2 114 12 12 ILE HG2 H 0.774 0.005 1 115 12 12 ILE CA C 66.112 0.000 1 116 12 12 ILE CB C 37.318 0.000 1 117 12 12 ILE CD1 C 13.461 0.000 1 118 12 12 ILE CG1 C 29.417 0.000 1 119 12 12 ILE CG2 C 18.327 0.000 1 120 12 12 ILE N N 123.222 0.000 1 121 13 13 ALA H H 8.189 0.009 1 122 13 13 ALA HA H 3.813 0.007 1 123 13 13 ALA HB H 1.561 0.008 1 124 13 13 ALA CA C 55.721 0.000 1 125 13 13 ALA CB C 17.611 0.000 1 126 13 13 ALA N N 121.053 0.000 1 127 14 14 LYS H H 7.228 0.013 1 128 14 14 LYS HA H 4.133 0.003 1 129 14 14 LYS HB2 H 1.904 0.001 1 130 14 14 LYS HB3 H 1.904 0.001 1 131 14 14 LYS HD2 H 1.700 0.006 2 132 14 14 LYS HD3 H 1.705 0.000 2 133 14 14 LYS HE2 H 2.938 0.001 2 134 14 14 LYS HE3 H 2.954 0.000 2 135 14 14 LYS HG2 H 1.514 0.006 2 136 14 14 LYS HG3 H 1.507 0.004 2 137 14 14 LYS CA C 58.069 0.000 1 138 14 14 LYS CB C 31.603 0.061 1 139 14 14 LYS CD C 28.158 0.000 1 140 14 14 LYS CE C 41.780 0.000 1 141 14 14 LYS CG C 24.215 0.000 1 142 14 14 LYS N N 116.003 0.020 1 143 15 15 ARG H H 8.104 0.007 1 144 15 15 ARG HA H 4.311 0.007 1 145 15 15 ARG HB2 H 1.807 0.006 2 146 15 15 ARG HB3 H 2.192 0.001 2 147 15 15 ARG HD2 H 3.028 0.006 2 148 15 15 ARG HD3 H 3.030 0.000 2 149 15 15 ARG HG2 H 1.407 0.007 2 150 15 15 ARG HG3 H 1.417 0.004 2 151 15 15 ARG CA C 56.467 0.000 1 152 15 15 ARG CB C 28.951 0.000 1 153 15 15 ARG CD C 41.790 0.000 1 154 15 15 ARG CG C 27.791 0.000 1 155 15 15 ARG N N 123.247 0.000 1 156 16 16 LEU H H 8.154 0.005 1 157 16 16 LEU HA H 3.895 0.002 1 158 16 16 LEU HB2 H 1.871 0.016 2 159 16 16 LEU HB3 H 1.415 0.007 2 160 16 16 LEU HD1 H 0.581 0.005 2 161 16 16 LEU HD2 H 0.702 0.008 2 162 16 16 LEU HG H 2.058 0.011 1 163 16 16 LEU CA C 56.852 0.000 1 164 16 16 LEU CB C 39.877 0.000 1 165 16 16 LEU CD1 C 22.712 0.000 1 166 16 16 LEU CD2 C 24.900 0.000 1 167 16 16 LEU CG C 26.466 0.000 1 168 16 16 LEU N N 119.214 0.000 1 169 17 17 GLU H H 7.450 0.006 1 170 17 17 GLU HA H 4.117 0.009 1 171 17 17 GLU HB2 H 2.196 0.004 2 172 17 17 GLU HB3 H 2.206 0.000 2 173 17 17 GLU HG2 H 2.309 0.003 2 174 17 17 GLU HG3 H 2.657 0.006 2 175 17 17 GLU CA C 58.139 0.000 1 176 17 17 GLU CB C 29.554 0.000 1 177 17 17 GLU CG C 36.415 0.000 1 178 17 17 GLU N N 115.134 0.000 1 179 18 18 SER H H 7.391 0.002 1 180 18 18 SER HA H 4.671 0.008 1 181 18 18 SER HB2 H 3.939 0.006 2 182 18 18 SER HB3 H 4.030 0.001 2 183 18 18 SER CA C 57.685 0.000 1 184 18 18 SER CB C 63.309 0.000 1 185 18 18 SER N N 110.142 0.000 1 186 19 19 ILE H H 6.979 0.007 1 187 19 19 ILE HA H 3.869 0.005 1 188 19 19 ILE HB H 1.812 0.005 1 189 19 19 ILE HD1 H 0.867 0.005 1 190 19 19 ILE HG12 H 1.599 0.001 2 191 19 19 ILE HG13 H 1.200 0.004 2 192 19 19 ILE HG2 H 0.742 0.005 1 193 19 19 ILE CA C 63.076 0.000 1 194 19 19 ILE CB C 38.328 0.000 1 195 19 19 ILE CD1 C 14.986 0.000 1 196 19 19 ILE CG1 C 29.445 0.000 1 197 19 19 ILE CG2 C 16.831 0.058 1 198 19 19 ILE N N 122.340 0.000 1 199 20 20 ASP H H 8.915 0.004 1 200 20 20 ASP HA H 5.097 0.009 1 201 20 20 ASP HB2 H 2.941 0.011 2 202 20 20 ASP HB3 H 2.657 0.004 2 203 20 20 ASP CA C 49.626 0.000 1 204 20 20 ASP CB C 42.218 0.000 1 205 20 20 ASP N N 129.003 0.000 1 206 21 21 PRO HA H 4.059 0.007 1 207 21 21 PRO HB2 H 1.966 0.002 2 208 21 21 PRO HB3 H 2.370 0.001 2 209 21 21 PRO HD2 H 4.078 0.000 2 210 21 21 PRO HD3 H 3.981 0.004 2 211 21 21 PRO HG2 H 1.990 0.004 2 212 21 21 PRO HG3 H 2.059 0.005 2 213 21 21 PRO CA C 64.040 0.000 1 214 21 21 PRO CB C 32.303 0.000 1 215 21 21 PRO CD C 51.178 0.000 1 216 21 21 PRO CG C 27.068 0.000 1 217 22 22 ALA H H 8.002 0.020 1 218 22 22 ALA HA H 4.342 0.008 1 219 22 22 ALA HB H 1.402 0.004 1 220 22 22 ALA CA C 52.144 0.000 1 221 22 22 ALA CB C 19.319 0.000 1 222 22 22 ALA N N 118.195 0.000 1 223 23 23 ASN H H 7.948 0.001 1 224 23 23 ASN HA H 4.952 0.003 1 225 23 23 ASN HB2 H 2.381 0.007 2 226 23 23 ASN HB3 H 2.644 0.008 2 227 23 23 ASN HD21 H 7.826 0.008 2 228 23 23 ASN HD22 H 6.824 0.006 2 229 23 23 ASN CA C 51.906 0.000 1 230 23 23 ASN CB C 39.799 0.000 1 231 23 23 ASN N N 119.497 0.000 1 232 23 23 ASN ND2 N 113.725 0.000 1 233 24 24 ARG H H 8.838 0.018 1 234 24 24 ARG HA H 4.327 0.007 1 235 24 24 ARG HB2 H 1.464 0.016 2 236 24 24 ARG HB3 H 1.814 0.004 2 237 24 24 ARG HD2 H 3.216 0.006 2 238 24 24 ARG HD3 H 3.229 0.000 2 239 24 24 ARG HG2 H 1.503 0.000 2 240 24 24 ARG HG3 H 1.857 0.004 2 241 24 24 ARG CA C 53.823 0.000 1 242 24 24 ARG CB C 28.941 0.000 1 243 24 24 ARG CD C 39.736 0.000 1 244 24 24 ARG CG C 23.071 0.000 1 245 24 24 ARG N N 120.894 0.000 1 246 25 25 GLN H H 9.506 0.005 1 247 25 25 GLN HA H 4.559 0.003 1 248 25 25 GLN HB2 H 1.710 0.005 2 249 25 25 GLN HB3 H 2.412 0.012 2 250 25 25 GLN HE21 H 7.321 0.006 2 251 25 25 GLN HE22 H 6.934 0.002 2 252 25 25 GLN HG2 H 2.335 0.013 2 253 25 25 GLN HG3 H 2.465 0.006 2 254 25 25 GLN CA C 56.953 0.000 1 255 25 25 GLN CB C 32.851 0.000 1 256 25 25 GLN CG C 34.405 0.000 1 257 25 25 GLN N N 119.595 0.000 1 258 25 25 GLN NE2 N 112.366 0.000 1 259 26 26 VAL H H 8.475 0.007 1 260 26 26 VAL HA H 4.286 0.000 1 261 26 26 VAL HB H 2.049 0.000 1 262 26 26 VAL HG1 H 1.044 0.009 2 263 26 26 VAL HG2 H 1.194 0.009 2 264 26 26 VAL CA C 62.125 0.000 1 265 26 26 VAL CB C 34.834 0.000 1 266 26 26 VAL CG1 C 21.699 0.000 1 267 26 26 VAL CG2 C 23.849 0.000 1 268 26 26 VAL N N 120.023 0.000 1 269 27 27 GLU H H 8.692 0.026 1 270 27 27 GLU HA H 4.329 0.008 1 271 27 27 GLU HB2 H 1.562 0.001 2 272 27 27 GLU HB3 H 1.826 0.003 2 273 27 27 GLU HG2 H 1.790 0.005 2 274 27 27 GLU HG3 H 1.849 0.011 2 275 27 27 GLU CA C 53.913 0.000 1 276 27 27 GLU CB C 30.897 0.000 1 277 27 27 GLU CG C 37.585 0.000 1 278 27 27 GLU N N 126.279 0.053 1 279 28 28 HIS H H 6.241 0.016 1 280 28 28 HIS HA H 4.991 0.009 1 281 28 28 HIS HB2 H 2.500 0.006 2 282 28 28 HIS HB3 H 2.600 0.006 2 283 28 28 HIS HD2 H 6.711 0.007 1 284 28 28 HIS HE1 H 8.090 0.000 1 285 28 28 HIS CA C 54.595 0.131 1 286 28 28 HIS CB C 33.400 0.000 1 287 28 28 HIS N N 115.483 0.000 1 288 29 29 VAL H H 8.664 0.007 1 289 29 29 VAL HA H 4.795 0.010 1 290 29 29 VAL HB H 1.980 0.005 1 291 29 29 VAL HG1 H 0.973 0.008 2 292 29 29 VAL HG2 H 0.993 0.010 2 293 29 29 VAL CA C 62.641 0.000 1 294 29 29 VAL CB C 33.359 0.000 1 295 29 29 VAL CG1 C 20.842 0.177 1 296 29 29 VAL CG2 C 21.390 0.000 1 297 29 29 VAL N N 121.267 0.000 1 298 30 30 TYR H H 8.730 0.003 1 299 30 30 TYR HA H 5.123 0.006 1 300 30 30 TYR HB2 H 2.361 0.001 2 301 30 30 TYR HB3 H 2.757 0.001 2 302 30 30 TYR HD1 H 6.854 0.008 1 303 30 30 TYR HD2 H 6.854 0.008 1 304 30 30 TYR HE1 H 6.180 0.010 1 305 30 30 TYR HE2 H 6.180 0.010 1 306 30 30 TYR CA C 56.470 0.000 1 307 30 30 TYR CB C 42.805 0.000 1 308 30 30 TYR CD1 C 131.422 0.000 1 309 30 30 TYR CE1 C 115.563 0.000 1 310 30 30 TYR N N 126.166 0.000 1 311 31 31 LYS H H 8.644 0.012 1 312 31 31 LYS HA H 5.774 0.003 1 313 31 31 LYS HB2 H 1.351 0.002 2 314 31 31 LYS HB3 H 1.949 0.002 2 315 31 31 LYS HD2 H 1.611 0.003 1 316 31 31 LYS HD3 H 1.610 0.000 1 317 31 31 LYS HE2 H 2.808 0.002 2 318 31 31 LYS HE3 H 2.569 0.004 2 319 31 31 LYS HG2 H 1.119 0.003 2 320 31 31 LYS HG3 H 1.754 0.004 2 321 31 31 LYS CA C 53.852 0.000 1 322 31 31 LYS CB C 35.162 0.000 1 323 31 31 LYS CD C 29.078 0.000 1 324 31 31 LYS CE C 41.780 0.000 1 325 31 31 LYS CG C 24.164 0.112 1 326 31 31 LYS N N 122.621 0.000 1 327 32 32 PHE H H 10.061 0.011 1 328 32 32 PHE HA H 5.380 0.013 1 329 32 32 PHE HB2 H 3.113 0.005 2 330 32 32 PHE HB3 H 3.310 0.009 2 331 32 32 PHE HD1 H 7.344 0.009 1 332 32 32 PHE HD2 H 7.344 0.009 1 333 32 32 PHE HE1 H 7.128 0.010 1 334 32 32 PHE HE2 H 7.128 0.010 1 335 32 32 PHE HZ H 6.717 0.013 1 336 32 32 PHE CA C 56.015 0.000 1 337 32 32 PHE CB C 41.573 0.000 1 338 32 32 PHE CD1 C 131.036 0.000 1 339 32 32 PHE CE1 C 128.572 0.000 1 340 32 32 PHE CZ C 125.617 0.000 1 341 32 32 PHE N N 125.575 0.000 1 342 33 33 ARG H H 9.852 0.008 1 343 33 33 ARG HA H 4.998 0.007 1 344 33 33 ARG HB2 H 1.764 0.012 2 345 33 33 ARG HB3 H 2.027 0.005 2 346 33 33 ARG HD2 H 3.107 0.000 2 347 33 33 ARG HD3 H 3.078 0.006 2 348 33 33 ARG HG2 H 1.461 0.006 2 349 33 33 ARG HG3 H 1.676 0.003 2 350 33 33 ARG CA C 55.256 0.000 1 351 33 33 ARG CB C 30.854 0.000 1 352 33 33 ARG CD C 44.087 0.000 1 353 33 33 ARG CG C 26.459 0.000 1 354 33 33 ARG N N 126.701 0.000 1 355 34 34 ILE H H 9.058 0.014 1 356 34 34 ILE HA H 5.179 0.007 1 357 34 34 ILE HB H 2.240 0.000 1 358 34 34 ILE HD1 H 1.055 0.005 1 359 34 34 ILE HG12 H 1.679 0.003 2 360 34 34 ILE HG13 H 1.960 0.006 2 361 34 34 ILE HG2 H 1.089 0.001 1 362 34 34 ILE CA C 57.467 0.000 1 363 34 34 ILE CB C 36.293 0.000 1 364 34 34 ILE CD1 C 9.405 0.000 1 365 34 34 ILE CG1 C 26.672 0.000 1 366 34 34 ILE CG2 C 17.929 0.000 1 367 34 34 ILE N N 124.204 0.000 1 368 35 35 THR H H 9.088 0.007 1 369 35 35 THR HA H 5.369 0.006 1 370 35 35 THR HB H 3.695 0.004 1 371 35 35 THR HG2 H 0.801 0.004 1 372 35 35 THR CA C 59.345 0.000 1 373 35 35 THR CB C 71.306 0.000 1 374 35 35 THR CG2 C 21.125 0.000 1 375 35 35 THR N N 118.500 0.000 1 376 36 36 GLN H H 8.734 0.006 1 377 36 36 GLN HA H 4.893 0.002 1 378 36 36 GLN HB2 H 1.879 0.002 2 379 36 36 GLN HB3 H 2.040 0.002 2 380 36 36 GLN HE21 H 7.616 0.009 2 381 36 36 GLN HE22 H 6.808 0.009 2 382 36 36 GLN HG2 H 2.292 0.013 2 383 36 36 GLN HG3 H 2.308 0.000 2 384 36 36 GLN CA C 55.985 0.000 1 385 36 36 GLN CB C 32.471 0.000 1 386 36 36 GLN CG C 34.703 0.000 1 387 36 36 GLN N N 118.819 0.000 1 388 36 36 GLN NE2 N 112.031 0.000 1 389 37 37 GLY H H 10.622 0.002 1 390 37 37 GLY HA2 H 3.935 0.013 2 391 37 37 GLY HA3 H 3.933 0.007 2 392 37 37 GLY CA C 47.003 0.000 1 393 37 37 GLY N N 122.600 0.000 1 394 38 38 GLY H H 9.420 0.002 1 395 38 38 GLY HA2 H 3.507 0.009 2 396 38 38 GLY HA3 H 4.224 0.004 2 397 38 38 GLY CA C 44.925 0.000 1 398 38 38 GLY N N 106.294 0.000 1 399 39 39 LYS H H 7.288 0.007 1 400 39 39 LYS HA H 4.572 0.007 1 401 39 39 LYS HB2 H 1.789 0.004 2 402 39 39 LYS HB3 H 1.738 0.006 2 403 39 39 LYS HD2 H 1.651 0.000 2 404 39 39 LYS HD3 H 1.654 0.000 2 405 39 39 LYS HE2 H 2.931 0.003 1 406 39 39 LYS HE3 H 2.930 0.000 1 407 39 39 LYS HG2 H 1.336 0.000 2 408 39 39 LYS HG3 H 1.341 0.001 2 409 39 39 LYS CA C 54.074 0.000 1 410 39 39 LYS CB C 33.995 0.000 1 411 39 39 LYS CD C 28.924 0.000 1 412 39 39 LYS CE C 41.780 0.000 1 413 39 39 LYS CG C 24.400 0.000 1 414 39 39 LYS N N 120.234 0.000 1 415 40 40 VAL H H 8.833 0.011 1 416 40 40 VAL HA H 3.638 0.005 1 417 40 40 VAL HB H 1.908 0.004 1 418 40 40 VAL HG1 H 0.764 0.013 2 419 40 40 VAL HG2 H 0.876 0.005 2 420 40 40 VAL CA C 64.794 0.000 1 421 40 40 VAL CB C 31.401 0.000 1 422 40 40 VAL CG1 C 21.337 0.000 1 423 40 40 VAL CG2 C 22.091 0.000 1 424 40 40 VAL N N 124.340 0.000 1 425 41 41 VAL H H 9.263 0.004 1 426 41 41 VAL HA H 4.479 0.009 1 427 41 41 VAL HB H 2.165 0.013 1 428 41 41 VAL HG1 H 0.850 0.005 2 429 41 41 VAL HG2 H 0.983 0.004 2 430 41 41 VAL CA C 61.556 0.000 1 431 41 41 VAL CB C 33.759 0.000 1 432 41 41 VAL CG1 C 20.170 0.000 1 433 41 41 VAL CG2 C 22.101 0.000 1 434 41 41 VAL N N 122.730 0.000 1 435 42 42 LYS H H 7.650 0.013 1 436 42 42 LYS HA H 4.255 0.001 1 437 42 42 LYS HB2 H 1.310 0.006 2 438 42 42 LYS HB3 H 1.510 0.001 2 439 42 42 LYS HD2 H 1.654 0.007 2 440 42 42 LYS HD3 H 1.637 0.008 2 441 42 42 LYS HE2 H 2.566 0.006 2 442 42 42 LYS HE3 H 2.658 0.009 2 443 42 42 LYS HG2 H 0.842 0.006 2 444 42 42 LYS HG3 H 1.017 0.003 2 445 42 42 LYS CA C 57.513 0.000 1 446 42 42 LYS CB C 36.838 0.000 1 447 42 42 LYS CD C 29.882 0.000 1 448 42 42 LYS CE C 41.780 0.000 1 449 42 42 LYS CG C 25.739 0.000 1 450 42 42 LYS N N 121.435 0.000 1 451 43 43 ASN H H 7.828 0.006 1 452 43 43 ASN HA H 5.689 0.008 1 453 43 43 ASN HB2 H 2.318 0.012 2 454 43 43 ASN HB3 H 2.288 0.005 2 455 43 43 ASN HD21 H 6.256 0.009 2 456 43 43 ASN HD22 H 7.091 0.007 2 457 43 43 ASN CA C 52.348 0.000 1 458 43 43 ASN CB C 43.492 0.000 1 459 43 43 ASN N N 120.739 0.000 1 460 43 43 ASN ND2 N 111.473 0.000 1 461 44 44 TRP H H 9.302 0.003 1 462 44 44 TRP HA H 5.220 0.004 1 463 44 44 TRP HB2 H 2.730 0.006 2 464 44 44 TRP HB3 H 2.733 0.000 2 465 44 44 TRP HD1 H 6.070 0.003 1 466 44 44 TRP HE1 H 10.065 0.012 1 467 44 44 TRP HE3 H 6.921 0.000 1 468 44 44 TRP HH2 H 7.032 0.000 1 469 44 44 TRP HZ2 H 7.240 0.003 1 470 44 44 TRP HZ3 H 6.827 0.004 1 471 44 44 TRP CA C 55.282 0.000 1 472 44 44 TRP CB C 33.691 0.000 1 473 44 44 TRP CD1 C 125.000 0.000 1 474 44 44 TRP CE3 C 117.200 0.000 1 475 44 44 TRP CH2 C 122.306 0.000 1 476 44 44 TRP CZ2 C 111.917 0.000 1 477 44 44 TRP CZ3 C 119.287 0.000 1 478 44 44 TRP N N 120.789 0.000 1 479 44 44 TRP NE1 N 130.064 0.000 1 480 45 45 VAL H H 9.798 0.003 1 481 45 45 VAL HA H 4.923 0.010 1 482 45 45 VAL HB H 1.999 0.008 1 483 45 45 VAL HG1 H 0.860 0.011 2 484 45 45 VAL HG2 H 0.866 0.008 2 485 45 45 VAL CA C 62.302 0.000 1 486 45 45 VAL CB C 33.544 0.000 1 487 45 45 VAL CG1 C 21.237 0.000 1 488 45 45 VAL CG2 C 22.675 0.000 1 489 45 45 VAL N N 122.678 0.000 1 490 46 46 MET H H 9.697 0.006 1 491 46 46 MET HA H 5.008 0.006 1 492 46 46 MET HB2 H 1.793 0.001 2 493 46 46 MET HB3 H 2.862 0.003 2 494 46 46 MET HE H 2.030 0.002 1 495 46 46 MET HG2 H 2.181 0.003 2 496 46 46 MET HG3 H 2.373 0.002 2 497 46 46 MET CA C 54.274 0.000 1 498 46 46 MET CB C 35.952 0.000 1 499 46 46 MET CE C 17.682 0.000 1 500 46 46 MET CG C 31.327 0.070 1 501 46 46 MET N N 129.358 0.000 1 502 47 47 ASP H H 9.258 0.006 1 503 47 47 ASP HA H 4.925 0.005 1 504 47 47 ASP HB2 H 2.543 0.019 2 505 47 47 ASP HB3 H 3.244 0.005 2 506 47 47 ASP CA C 52.373 0.000 1 507 47 47 ASP CB C 41.345 0.000 1 508 47 47 ASP N N 127.217 0.000 1 509 48 48 LEU H H 8.329 0.008 1 510 48 48 LEU HA H 4.505 0.005 1 511 48 48 LEU HB2 H 2.149 0.012 2 512 48 48 LEU HB3 H 2.548 0.001 2 513 48 48 LEU HD1 H 0.857 0.010 2 514 48 48 LEU HD2 H 0.860 0.013 2 515 48 48 LEU HG H 1.040 0.004 1 516 48 48 LEU CA C 54.696 0.000 1 517 48 48 LEU CB C 41.304 0.000 1 518 48 48 LEU CD1 C 22.777 0.051 1 519 48 48 LEU CD2 C 23.211 0.000 1 520 48 48 LEU CG C 26.768 0.000 1 521 48 48 LEU N N 121.261 0.000 1 522 49 49 LYS H H 8.691 0.001 1 523 49 49 LYS HA H 4.197 0.008 1 524 49 49 LYS HB2 H 1.835 0.008 1 525 49 49 LYS HB3 H 1.835 0.008 1 526 49 49 LYS HD2 H 1.545 0.005 2 527 49 49 LYS HD3 H 1.562 0.000 2 528 49 49 LYS HE2 H 2.887 0.001 1 529 49 49 LYS HE3 H 2.887 0.000 1 530 49 49 LYS HG2 H 1.046 0.002 2 531 49 49 LYS HG3 H 1.053 0.013 2 532 49 49 LYS CA C 59.327 0.000 1 533 49 49 LYS CB C 31.791 0.000 1 534 49 49 LYS CD C 29.220 0.081 1 535 49 49 LYS CE C 42.072 0.000 1 536 49 49 LYS CG C 25.498 0.000 1 537 49 49 LYS N N 122.904 0.000 1 538 50 50 ASN H H 8.572 0.012 1 539 50 50 ASN HA H 4.543 0.004 1 540 50 50 ASN HB2 H 2.310 0.003 2 541 50 50 ASN HB3 H 2.648 0.010 2 542 50 50 ASN HD21 H 8.773 0.000 2 543 50 50 ASN HD22 H 6.988 0.007 2 544 50 50 ASN CA C 53.536 0.000 1 545 50 50 ASN CB C 39.402 0.000 1 546 50 50 ASN N N 116.707 0.000 1 547 50 50 ASN ND2 N 118.045 0.000 1 548 51 51 VAL H H 7.326 0.005 1 549 51 51 VAL HA H 3.376 0.004 1 550 51 51 VAL HB H 2.618 0.003 1 551 51 51 VAL HG1 H 0.711 0.001 2 552 51 51 VAL HG2 H 0.918 0.005 2 553 51 51 VAL CA C 65.086 0.000 1 554 51 51 VAL CB C 27.861 0.000 1 555 51 51 VAL CG1 C 22.104 0.000 1 556 51 51 VAL CG2 C 24.883 0.000 1 557 51 51 VAL N N 116.947 0.000 1 558 52 52 LYS H H 8.588 0.004 1 559 52 52 LYS HA H 4.598 0.004 1 560 52 52 LYS HB2 H 1.887 0.003 2 561 52 52 LYS HB3 H 1.671 0.003 2 562 52 52 LYS HD2 H 1.611 0.003 1 563 52 52 LYS HD3 H 1.610 0.002 1 564 52 52 LYS HE2 H 2.931 0.003 1 565 52 52 LYS HE3 H 2.930 0.000 1 566 52 52 LYS HG2 H 1.308 0.006 2 567 52 52 LYS HG3 H 1.333 0.005 2 568 52 52 LYS CA C 55.315 0.000 1 569 52 52 LYS CB C 36.193 0.000 1 570 52 52 LYS CD C 29.076 0.000 1 571 52 52 LYS CE C 41.780 0.000 1 572 52 52 LYS CG C 24.321 0.000 1 573 52 52 LYS N N 121.725 0.000 1 574 53 53 LEU H H 8.743 0.002 1 575 53 53 LEU HA H 5.663 0.005 1 576 53 53 LEU HB2 H 1.130 0.007 2 577 53 53 LEU HB3 H 1.997 0.002 2 578 53 53 LEU HD1 H 1.014 0.005 2 579 53 53 LEU HD2 H 0.854 0.004 2 580 53 53 LEU HG H 1.656 0.000 1 581 53 53 LEU CA C 53.893 0.000 1 582 53 53 LEU CB C 44.429 0.000 1 583 53 53 LEU CD1 C 23.557 0.000 1 584 53 53 LEU CD2 C 27.737 0.000 1 585 53 53 LEU CG C 27.622 0.000 1 586 53 53 LEU N N 125.582 0.000 1 587 54 54 VAL H H 9.115 0.008 1 588 54 54 VAL HA H 4.829 0.008 1 589 54 54 VAL HB H 2.095 0.005 1 590 54 54 VAL HG1 H 0.964 0.002 2 591 54 54 VAL HG2 H 0.980 0.000 2 592 54 54 VAL CA C 59.180 0.000 1 593 54 54 VAL CB C 36.437 0.000 1 594 54 54 VAL CG1 C 19.741 0.000 1 595 54 54 VAL CG2 C 21.382 0.000 1 596 54 54 VAL N N 122.547 0.000 1 597 55 55 GLU H H 8.628 0.004 1 598 55 55 GLU HA H 4.555 0.009 1 599 55 55 GLU HB2 H 1.340 0.003 2 600 55 55 GLU HB3 H 1.613 0.004 2 601 55 55 GLU HG2 H 0.828 0.003 2 602 55 55 GLU HG3 H 1.203 0.003 2 603 55 55 GLU CA C 55.602 0.000 1 604 55 55 GLU CB C 28.653 0.000 1 605 55 55 GLU CG C 35.607 0.000 1 606 55 55 GLU N N 126.256 0.000 1 607 56 56 SER H H 7.606 0.008 1 608 56 56 SER HA H 4.284 0.001 1 609 56 56 SER HB2 H 3.400 0.005 2 610 56 56 SER HB3 H 3.850 0.006 2 611 56 56 SER CA C 56.995 0.000 1 612 56 56 SER CB C 64.426 0.000 1 613 56 56 SER N N 121.514 0.000 1 614 57 57 ASP H H 8.083 0.002 1 615 57 57 ASP HA H 4.965 0.005 1 616 57 57 ASP HB2 H 2.207 0.009 2 617 57 57 ASP HB3 H 2.566 0.003 2 618 57 57 ASP CA C 51.411 0.000 1 619 57 57 ASP CB C 41.241 0.000 1 620 57 57 ASP N N 120.100 0.000 1 621 58 58 ASP H H 7.245 0.012 1 622 58 58 ASP HA H 4.423 0.007 1 623 58 58 ASP HB2 H 2.339 0.004 2 624 58 58 ASP HB3 H 2.797 0.003 2 625 58 58 ASP CA C 54.116 0.000 1 626 58 58 ASP CB C 41.938 0.000 1 627 58 58 ASP N N 119.990 0.000 1 628 59 59 ALA H H 8.091 0.001 1 629 59 59 ALA HA H 4.015 0.009 1 630 59 59 ALA HB H 1.240 0.006 1 631 59 59 ALA CA C 52.747 0.000 1 632 59 59 ALA CB C 19.250 0.000 1 633 59 59 ALA N N 121.437 0.000 1 634 60 60 ALA H H 8.106 0.005 1 635 60 60 ALA HA H 4.422 0.005 1 636 60 60 ALA HB H 1.123 0.008 1 637 60 60 ALA CA C 50.178 0.000 1 638 60 60 ALA CB C 24.347 0.000 1 639 60 60 ALA N N 119.182 0.000 1 640 61 61 GLU H H 7.913 0.010 1 641 61 61 GLU HA H 4.055 0.001 1 642 61 61 GLU HB2 H 1.959 0.005 1 643 61 61 GLU HB3 H 1.959 0.005 1 644 61 61 GLU HG2 H 2.204 0.005 2 645 61 61 GLU HG3 H 2.290 0.006 2 646 61 61 GLU CA C 58.110 0.000 1 647 61 61 GLU CB C 31.673 0.000 1 648 61 61 GLU CG C 38.415 0.000 1 649 61 61 GLU N N 119.267 0.000 1 650 62 62 ALA H H 7.163 0.002 1 651 62 62 ALA HA H 4.884 0.005 1 652 62 62 ALA HB H 1.056 0.012 1 653 62 62 ALA CA C 51.952 0.000 1 654 62 62 ALA CB C 21.085 0.000 1 655 62 62 ALA N N 118.917 0.000 1 656 63 63 THR H H 8.602 0.014 1 657 63 63 THR HA H 5.191 0.010 1 658 63 63 THR HB H 3.812 0.001 1 659 63 63 THR HG2 H 0.973 0.001 1 660 63 63 THR CA C 61.535 0.000 1 661 63 63 THR CB C 70.764 0.000 1 662 63 63 THR CG2 C 21.114 0.074 1 663 63 63 THR N N 118.155 0.000 1 664 64 64 LEU H H 9.601 0.000 1 665 64 64 LEU HA H 5.217 0.002 1 666 64 64 LEU HB2 H 1.643 0.010 2 667 64 64 LEU HB3 H 1.685 0.003 2 668 64 64 LEU HD1 H 0.847 0.006 2 669 64 64 LEU HD2 H 0.555 0.006 2 670 64 64 LEU HG H 1.579 0.000 1 671 64 64 LEU CA C 55.367 0.000 1 672 64 64 LEU CB C 43.857 0.000 1 673 64 64 LEU CD1 C 27.763 0.000 1 674 64 64 LEU CD2 C 24.650 0.000 1 675 64 64 LEU CG C 29.573 0.000 1 676 64 64 LEU N N 131.067 0.000 1 677 65 65 THR H H 9.166 0.006 1 678 65 65 THR HA H 5.791 0.009 1 679 65 65 THR HB H 3.953 0.006 1 680 65 65 THR HG2 H 1.137 0.008 1 681 65 65 THR CA C 61.767 0.000 1 682 65 65 THR CB C 70.318 0.000 1 683 65 65 THR CG2 C 20.848 0.000 1 684 65 65 THR N N 120.479 0.000 1 685 66 66 MET H H 9.051 0.001 1 686 66 66 MET HA H 4.824 0.005 1 687 66 66 MET HB2 H 2.310 0.004 1 688 66 66 MET HB3 H 2.310 0.004 1 689 66 66 MET HG2 H 2.242 0.007 2 690 66 66 MET HG3 H 2.646 0.003 2 691 66 66 MET CA C 55.107 0.000 1 692 66 66 MET CB C 37.130 0.000 1 693 66 66 MET CG C 31.521 0.000 1 694 66 66 MET N N 123.534 0.000 1 695 67 67 GLU H H 8.913 0.007 1 696 67 67 GLU HA H 4.961 0.009 1 697 67 67 GLU HB2 H 2.034 0.006 2 698 67 67 GLU HB3 H 2.449 0.004 2 699 67 67 GLU HG2 H 2.239 0.004 2 700 67 67 GLU HG3 H 2.531 0.005 2 701 67 67 GLU CA C 55.326 0.000 1 702 67 67 GLU CB C 31.289 0.000 1 703 67 67 GLU CG C 37.930 0.099 1 704 67 67 GLU N N 119.840 0.000 1 705 68 68 ASP H H 8.705 0.001 1 706 68 68 ASP HA H 4.357 0.004 1 707 68 68 ASP HB2 H 2.624 0.005 2 708 68 68 ASP HB3 H 2.953 0.009 2 709 68 68 ASP CA C 58.842 0.000 1 710 68 68 ASP CB C 43.328 0.000 1 711 68 68 ASP N N 122.494 0.000 1 712 69 69 ASP H H 8.940 0.003 1 713 69 69 ASP HA H 4.249 0.007 1 714 69 69 ASP HB2 H 2.653 0.005 2 715 69 69 ASP HB3 H 2.736 0.004 2 716 69 69 ASP CA C 57.631 0.000 1 717 69 69 ASP CB C 40.231 0.000 1 718 69 69 ASP N N 114.233 0.000 1 719 70 70 ILE H H 7.443 0.001 1 720 70 70 ILE HA H 3.995 0.013 1 721 70 70 ILE HB H 2.436 0.002 1 722 70 70 ILE HD1 H 0.693 0.004 1 723 70 70 ILE HG12 H 1.739 0.003 1 724 70 70 ILE HG13 H 1.739 0.003 1 725 70 70 ILE HG2 H 0.940 0.003 1 726 70 70 ILE CA C 60.750 0.000 1 727 70 70 ILE CB C 34.909 0.000 1 728 70 70 ILE CD1 C 8.057 0.000 1 729 70 70 ILE CG1 C 26.490 0.000 1 730 70 70 ILE CG2 C 16.600 0.000 1 731 70 70 ILE N N 121.614 0.000 1 732 71 71 MET H H 8.173 0.008 1 733 71 71 MET HA H 4.239 0.012 1 734 71 71 MET HB2 H 2.060 0.004 2 735 71 71 MET HB3 H 2.366 0.009 2 736 71 71 MET HE H 2.112 0.003 1 737 71 71 MET HG2 H 1.824 0.004 2 738 71 71 MET HG3 H 3.162 0.005 2 739 71 71 MET CA C 57.748 0.000 1 740 71 71 MET CB C 31.130 0.000 1 741 71 71 MET CE C 20.304 0.000 1 742 71 71 MET CG C 33.507 0.000 1 743 71 71 MET N N 120.833 0.000 1 744 72 72 PHE H H 8.423 0.010 1 745 72 72 PHE HA H 3.867 0.006 1 746 72 72 PHE HB2 H 2.647 0.004 2 747 72 72 PHE HB3 H 3.128 0.006 2 748 72 72 PHE HD1 H 6.955 0.008 1 749 72 72 PHE HD2 H 6.955 0.008 1 750 72 72 PHE HE1 H 7.246 0.002 1 751 72 72 PHE HE2 H 7.246 0.002 1 752 72 72 PHE HZ H 6.923 0.000 1 753 72 72 PHE CA C 62.136 0.000 1 754 72 72 PHE CB C 39.493 0.000 1 755 72 72 PHE CD1 C 129.566 0.000 1 756 72 72 PHE CE1 C 129.964 0.000 1 757 72 72 PHE CZ C 129.110 0.000 1 758 72 72 PHE N N 118.518 0.000 1 759 73 73 ALA H H 7.954 0.010 1 760 73 73 ALA HA H 3.814 0.010 1 761 73 73 ALA HB H 1.563 0.006 1 762 73 73 ALA CA C 55.467 0.000 1 763 73 73 ALA CB C 18.828 0.000 1 764 73 73 ALA N N 123.005 0.084 1 765 74 74 ILE H H 8.980 0.003 1 766 74 74 ILE HA H 4.303 0.004 1 767 74 74 ILE HB H 1.760 0.010 1 768 74 74 ILE HD1 H 0.704 0.003 1 769 74 74 ILE HG12 H 1.347 0.010 2 770 74 74 ILE HG13 H 1.105 0.012 2 771 74 74 ILE HG2 H 0.799 0.007 1 772 74 74 ILE CA C 63.754 0.000 1 773 74 74 ILE CB C 38.615 0.000 1 774 74 74 ILE CD1 C 15.078 0.000 1 775 74 74 ILE CG1 C 27.678 0.000 1 776 74 74 ILE CG2 C 16.741 0.000 1 777 74 74 ILE N N 118.387 0.000 1 778 75 75 GLY H H 8.741 0.014 1 779 75 75 GLY HA2 H 3.500 0.010 2 780 75 75 GLY HA3 H 3.322 0.011 2 781 75 75 GLY CA C 46.251 0.000 1 782 75 75 GLY N N 106.697 0.000 1 783 76 76 THR H H 7.047 0.002 1 784 76 76 THR HA H 4.213 0.004 1 785 76 76 THR HB H 4.125 0.006 1 786 76 76 THR HG2 H 0.424 0.003 1 787 76 76 THR CA C 60.848 0.000 1 788 76 76 THR CB C 70.010 0.000 1 789 76 76 THR CG2 C 20.383 0.000 1 790 76 76 THR N N 104.560 0.000 1 791 77 77 GLY H H 7.489 0.013 1 792 77 77 GLY HA2 H 4.049 0.003 2 793 77 77 GLY HA3 H 3.741 0.014 2 794 77 77 GLY CA C 45.608 0.000 1 795 77 77 GLY N N 108.857 0.000 1 796 78 78 ALA H H 7.978 0.005 1 797 78 78 ALA HA H 4.231 0.008 1 798 78 78 ALA HB H 1.324 0.007 1 799 78 78 ALA CA C 53.185 0.000 1 800 78 78 ALA CB C 19.158 0.000 1 801 78 78 ALA N N 122.379 0.000 1 802 79 79 LEU H H 6.879 0.002 1 803 79 79 LEU HA H 4.829 0.006 1 804 79 79 LEU HB2 H 1.242 0.007 2 805 79 79 LEU HB3 H 1.415 0.000 2 806 79 79 LEU HD1 H 0.831 0.003 2 807 79 79 LEU HD2 H 0.811 0.007 2 808 79 79 LEU HG H 1.381 0.014 1 809 79 79 LEU CA C 50.949 0.000 1 810 79 79 LEU CB C 46.042 0.000 1 811 79 79 LEU CD1 C 23.051 0.000 1 812 79 79 LEU CD2 C 26.545 0.000 1 813 79 79 LEU CG C 26.498 0.000 1 814 79 79 LEU N N 119.402 0.000 1 815 80 80 PRO HA H 4.488 0.003 1 816 80 80 PRO HB2 H 1.785 0.002 2 817 80 80 PRO HB3 H 2.634 0.000 2 818 80 80 PRO HD2 H 3.872 0.000 2 819 80 80 PRO HD3 H 3.566 0.001 2 820 80 80 PRO HG2 H 1.967 0.007 2 821 80 80 PRO HG3 H 2.100 0.010 2 822 80 80 PRO CA C 62.315 0.000 1 823 80 80 PRO CB C 32.857 0.000 1 824 80 80 PRO CD C 51.725 0.000 1 825 80 80 PRO CG C 27.714 0.000 1 826 81 81 ALA H H 9.895 0.006 1 827 81 81 ALA HA H 3.802 0.005 1 828 81 81 ALA HB H 1.318 0.009 1 829 81 81 ALA CA C 55.561 0.000 1 830 81 81 ALA CB C 17.814 0.000 1 831 81 81 ALA N N 129.605 0.000 1 832 82 82 LYS H H 9.527 0.002 1 833 82 82 LYS HA H 4.057 0.001 1 834 82 82 LYS HB2 H 1.772 0.000 2 835 82 82 LYS HB3 H 1.824 0.003 2 836 82 82 LYS HD2 H 1.565 0.017 2 837 82 82 LYS HD3 H 1.629 0.000 2 838 82 82 LYS HE2 H 2.930 0.002 1 839 82 82 LYS HE3 H 2.930 0.002 1 840 82 82 LYS HG2 H 1.339 0.002 2 841 82 82 LYS HG3 H 1.553 0.005 2 842 82 82 LYS CA C 60.080 0.000 1 843 82 82 LYS CB C 32.225 0.000 1 844 82 82 LYS CD C 29.154 0.000 1 845 82 82 LYS CE C 41.780 0.000 1 846 82 82 LYS CG C 26.143 0.000 1 847 82 82 LYS N N 114.995 0.000 1 848 83 83 GLU H H 6.982 0.016 1 849 83 83 GLU HA H 4.226 0.004 1 850 83 83 GLU HB2 H 2.021 0.013 2 851 83 83 GLU HB3 H 2.015 0.000 2 852 83 83 GLU HG2 H 2.179 0.011 2 853 83 83 GLU HG3 H 2.241 0.005 2 854 83 83 GLU CA C 58.541 0.000 1 855 83 83 GLU CB C 29.331 0.000 1 856 83 83 GLU CG C 35.919 0.086 1 857 83 83 GLU N N 119.491 0.000 1 858 84 84 ALA H H 7.907 0.010 1 859 84 84 ALA HA H 3.818 0.005 1 860 84 84 ALA HB H 1.342 0.005 1 861 84 84 ALA CA C 55.495 0.122 1 862 84 84 ALA CB C 18.182 0.000 1 863 84 84 ALA N N 120.850 0.000 1 864 85 85 MET H H 8.147 0.000 1 865 85 85 MET HA H 4.264 0.007 1 866 85 85 MET HB2 H 2.470 0.016 2 867 85 85 MET HB3 H 2.744 0.016 2 868 85 85 MET HG2 H 2.478 0.000 2 869 85 85 MET HG3 H 2.464 0.005 2 870 85 85 MET CA C 59.463 0.000 1 871 85 85 MET CB C 32.507 0.000 1 872 85 85 MET CG C 32.582 0.000 1 873 85 85 MET N N 115.626 0.000 1 874 86 86 ALA H H 7.973 0.001 1 875 86 86 ALA HA H 4.212 0.009 1 876 86 86 ALA HB H 1.579 0.011 1 877 86 86 ALA CA C 54.942 0.000 1 878 86 86 ALA CB C 18.284 0.000 1 879 86 86 ALA N N 123.085 0.079 1 880 87 87 GLN H H 7.651 0.002 1 881 87 87 GLN HA H 4.376 0.004 1 882 87 87 GLN HB2 H 1.758 0.003 2 883 87 87 GLN HB3 H 2.414 0.005 2 884 87 87 GLN HE21 H 7.498 0.011 2 885 87 87 GLN HE22 H 6.664 0.008 2 886 87 87 GLN HG2 H 2.391 0.007 2 887 87 87 GLN HG3 H 2.605 0.008 2 888 87 87 GLN CA C 55.036 0.000 1 889 87 87 GLN CB C 28.821 0.000 1 890 87 87 GLN CG C 33.787 0.000 1 891 87 87 GLN N N 114.102 0.016 1 892 87 87 GLN NE2 N 110.356 0.000 1 893 88 88 ASP H H 8.112 0.002 1 894 88 88 ASP HA H 4.503 0.008 1 895 88 88 ASP HB2 H 2.752 0.004 2 896 88 88 ASP HB3 H 3.065 0.004 2 897 88 88 ASP CA C 55.975 0.000 1 898 88 88 ASP CB C 38.897 0.000 1 899 88 88 ASP N N 116.119 0.000 1 900 89 89 LYS H H 8.385 0.001 1 901 89 89 LYS HA H 4.440 0.003 1 902 89 89 LYS HB2 H 1.573 0.004 2 903 89 89 LYS HB3 H 2.123 0.005 2 904 89 89 LYS HD2 H 1.610 0.002 1 905 89 89 LYS HD3 H 1.610 0.000 1 906 89 89 LYS HE2 H 2.987 0.010 2 907 89 89 LYS HE3 H 2.952 0.000 2 908 89 89 LYS HG2 H 1.411 0.000 2 909 89 89 LYS HG3 H 1.455 0.005 2 910 89 89 LYS CA C 55.493 0.000 1 911 89 89 LYS CB C 33.527 0.000 1 912 89 89 LYS CD C 28.991 0.000 1 913 89 89 LYS CE C 42.113 0.000 1 914 89 89 LYS CG C 25.394 0.000 1 915 89 89 LYS N N 113.392 0.000 1 916 90 90 MET H H 7.227 0.002 1 917 90 90 MET HA H 4.867 0.000 1 918 90 90 MET HB2 H 1.792 0.009 2 919 90 90 MET HB3 H 1.837 0.006 2 920 90 90 MET HG2 H 2.090 0.005 2 921 90 90 MET HG3 H 2.256 0.004 2 922 90 90 MET CA C 55.297 0.000 1 923 90 90 MET CB C 37.391 0.097 1 924 90 90 MET CG C 31.025 0.000 1 925 90 90 MET N N 116.107 0.142 1 926 91 91 GLU H H 8.710 0.008 1 927 91 91 GLU HA H 4.739 0.002 1 928 91 91 GLU HB2 H 2.041 0.007 2 929 91 91 GLU HB3 H 1.885 0.004 2 930 91 91 GLU HG2 H 2.174 0.003 2 931 91 91 GLU HG3 H 2.227 0.011 2 932 91 91 GLU CA C 54.943 0.000 1 933 91 91 GLU CB C 32.709 0.000 1 934 91 91 GLU CG C 36.188 0.000 1 935 91 91 GLU N N 124.826 0.000 1 936 92 92 VAL H H 8.843 0.006 1 937 92 92 VAL HA H 5.154 0.006 1 938 92 92 VAL HB H 1.954 0.002 1 939 92 92 VAL HG1 H 0.844 0.001 2 940 92 92 VAL HG2 H 0.902 0.005 2 941 92 92 VAL CA C 60.442 0.000 1 942 92 92 VAL CB C 34.316 0.000 1 943 92 92 VAL CG1 C 22.328 0.000 1 944 92 92 VAL CG2 C 21.767 0.000 1 945 92 92 VAL N N 122.470 0.000 1 946 93 93 ASP H H 9.077 0.005 1 947 93 93 ASP HA H 4.993 0.001 1 948 93 93 ASP HB2 H 2.548 0.006 2 949 93 93 ASP HB3 H 2.519 0.000 2 950 93 93 ASP CA C 52.384 0.000 1 951 93 93 ASP CB C 44.868 0.000 1 952 93 93 ASP N N 126.689 0.000 1 953 94 94 GLY H H 8.463 0.008 1 954 94 94 GLY HA2 H 4.383 0.006 2 955 94 94 GLY HA3 H 3.671 0.002 2 956 94 94 GLY CA C 44.767 0.000 1 957 94 94 GLY N N 109.830 0.000 1 958 95 95 GLN H H 8.333 0.013 1 959 95 95 GLN HA H 4.451 0.000 1 960 95 95 GLN HB2 H 1.784 0.003 2 961 95 95 GLN HB3 H 2.028 0.004 2 962 95 95 GLN HE21 H 7.641 0.001 2 963 95 95 GLN HE22 H 6.828 0.005 2 964 95 95 GLN HG2 H 2.268 0.008 2 965 95 95 GLN HG3 H 2.380 0.004 2 966 95 95 GLN CA C 55.025 0.000 1 967 95 95 GLN CB C 27.228 0.000 1 968 95 95 GLN CG C 33.850 0.000 1 969 95 95 GLN N N 123.743 0.000 1 970 95 95 GLN NE2 N 111.361 0.000 1 971 96 96 VAL H H 7.861 0.004 1 972 96 96 VAL HA H 3.261 0.003 1 973 96 96 VAL HB H 1.979 0.007 1 974 96 96 VAL HG1 H 0.916 0.002 2 975 96 96 VAL HG2 H 0.961 0.004 2 976 96 96 VAL CA C 66.042 0.000 1 977 96 96 VAL CB C 31.964 0.000 1 978 96 96 VAL CG1 C 20.505 0.000 1 979 96 96 VAL CG2 C 21.518 0.043 1 980 96 96 VAL N N 125.239 0.000 1 981 97 97 GLU H H 9.286 0.000 1 982 97 97 GLU HA H 4.083 0.010 1 983 97 97 GLU HB2 H 2.036 0.000 2 984 97 97 GLU HB3 H 2.145 0.004 2 985 97 97 GLU HG2 H 2.294 0.010 2 986 97 97 GLU HG3 H 2.362 0.000 2 987 97 97 GLU CA C 58.943 0.000 1 988 97 97 GLU CB C 28.140 0.000 1 989 97 97 GLU CG C 36.087 0.000 1 990 97 97 GLU N N 116.347 0.000 1 991 98 98 LEU H H 7.803 0.006 1 992 98 98 LEU HA H 3.996 0.005 1 993 98 98 LEU HB2 H 1.118 0.002 2 994 98 98 LEU HB3 H 1.584 0.001 2 995 98 98 LEU HD1 H 0.278 0.002 2 996 98 98 LEU HD2 H 0.061 0.007 2 997 98 98 LEU HG H 1.495 0.003 1 998 98 98 LEU CA C 56.378 0.000 1 999 98 98 LEU CB C 40.832 0.000 1 1000 98 98 LEU CD1 C 26.118 0.000 1 1001 98 98 LEU CD2 C 19.348 0.000 1 1002 98 98 LEU CG C 25.967 0.000 1 1003 98 98 LEU N N 115.579 0.000 1 1004 99 99 ILE H H 8.308 0.001 1 1005 99 99 ILE HA H 3.876 0.016 1 1006 99 99 ILE HB H 1.693 0.000 1 1007 99 99 ILE HD1 H 0.507 0.007 1 1008 99 99 ILE HG12 H 1.083 0.002 2 1009 99 99 ILE HG13 H 1.072 0.000 2 1010 99 99 ILE HG2 H 0.764 0.004 1 1011 99 99 ILE CA C 64.533 0.000 1 1012 99 99 ILE CB C 36.960 0.000 1 1013 99 99 ILE CD1 C 15.083 0.000 1 1014 99 99 ILE CG1 C 25.626 0.000 1 1015 99 99 ILE CG2 C 18.093 0.000 1 1016 99 99 ILE N N 118.177 0.000 1 1017 100 100 PHE H H 6.728 0.006 1 1018 100 100 PHE HA H 4.453 0.005 1 1019 100 100 PHE HB2 H 2.872 0.017 2 1020 100 100 PHE HB3 H 3.571 0.014 2 1021 100 100 PHE HD1 H 7.367 0.003 1 1022 100 100 PHE HD2 H 7.367 0.003 1 1023 100 100 PHE HE1 H 7.333 0.001 1 1024 100 100 PHE HE2 H 7.333 0.001 1 1025 100 100 PHE HZ H 6.729 0.004 1 1026 100 100 PHE CA C 59.642 0.000 1 1027 100 100 PHE CB C 37.290 0.000 1 1028 100 100 PHE CD1 C 129.580 0.000 1 1029 100 100 PHE CE1 C 131.037 0.000 1 1030 100 100 PHE CZ C 129.110 0.000 1 1031 100 100 PHE N N 118.152 0.000 1 1032 101 101 LEU H H 7.230 0.007 1 1033 101 101 LEU HA H 4.266 0.001 1 1034 101 101 LEU HB2 H 1.750 0.001 2 1035 101 101 LEU HB3 H 1.947 0.005 2 1036 101 101 LEU HD1 H 1.025 0.005 2 1037 101 101 LEU HD2 H 1.031 0.000 2 1038 101 101 LEU HG H 1.180 0.000 1 1039 101 101 LEU CA C 56.080 0.000 1 1040 101 101 LEU CB C 42.299 0.000 1 1041 101 101 LEU CD1 C 21.114 0.020 1 1042 101 101 LEU CD2 C 21.921 0.000 1 1043 101 101 LEU CG C 26.419 0.000 1 1044 101 101 LEU N N 116.390 0.000 1 1045 102 102 LEU H H 7.295 0.002 1 1046 102 102 LEU HA H 4.444 0.008 1 1047 102 102 LEU HB2 H 1.410 0.003 2 1048 102 102 LEU HB3 H 1.967 0.000 2 1049 102 102 LEU HD1 H 0.532 0.009 2 1050 102 102 LEU HD2 H -0.010 0.002 2 1051 102 102 LEU HG H 1.036 0.013 1 1052 102 102 LEU CA C 55.007 0.000 1 1053 102 102 LEU CB C 42.591 0.000 1 1054 102 102 LEU CD1 C 21.397 0.000 1 1055 102 102 LEU CD2 C 24.460 0.000 1 1056 102 102 LEU CG C 21.467 0.000 1 1057 102 102 LEU N N 111.141 0.000 1 1058 103 103 GLU H H 7.078 0.002 1 1059 103 103 GLU HA H 4.018 0.009 1 1060 103 103 GLU HB2 H 2.284 0.005 2 1061 103 103 GLU HB3 H 2.237 0.000 2 1062 103 103 GLU HG2 H 2.517 0.006 2 1063 103 103 GLU HG3 H 2.240 0.000 2 1064 103 103 GLU CA C 61.664 0.000 1 1065 103 103 GLU CB C 28.286 0.000 1 1066 103 103 GLU CG C 38.192 0.000 1 1067 103 103 GLU N N 117.300 0.000 1 1068 104 104 PRO HA H 4.309 0.002 1 1069 104 104 PRO HB2 H 0.933 0.009 2 1070 104 104 PRO HB3 H 2.128 0.003 2 1071 104 104 PRO HD2 H 3.729 0.008 2 1072 104 104 PRO HD3 H 3.500 0.002 2 1073 104 104 PRO HG2 H 1.767 0.000 2 1074 104 104 PRO HG3 H 1.839 0.010 2 1075 104 104 PRO CA C 65.050 0.000 1 1076 104 104 PRO CB C 31.213 0.000 1 1077 104 104 PRO CD C 50.916 0.000 1 1078 104 104 PRO CG C 27.670 0.000 1 1079 105 105 PHE H H 7.522 0.001 1 1080 105 105 PHE HA H 4.447 0.001 1 1081 105 105 PHE HB2 H 2.939 0.012 2 1082 105 105 PHE HB3 H 3.098 0.002 2 1083 105 105 PHE HD1 H 7.299 0.010 1 1084 105 105 PHE HD2 H 7.299 0.010 1 1085 105 105 PHE HE1 H 7.394 0.007 1 1086 105 105 PHE HE2 H 7.394 0.007 1 1087 105 105 PHE HZ H 7.167 0.011 1 1088 105 105 PHE CA C 58.705 0.000 1 1089 105 105 PHE CB C 40.097 0.000 1 1090 105 105 PHE CD1 C 129.444 0.000 1 1091 105 105 PHE CE1 C 130.104 0.000 1 1092 105 105 PHE CZ C 127.938 0.000 1 1093 105 105 PHE N N 111.735 0.000 1 1094 106 106 ILE H H 7.784 0.009 1 1095 106 106 ILE HA H 3.357 0.004 1 1096 106 106 ILE HB H 1.857 0.003 1 1097 106 106 ILE HD1 H 0.988 0.004 1 1098 106 106 ILE HG12 H 1.891 0.000 2 1099 106 106 ILE HG13 H 0.768 0.013 2 1100 106 106 ILE HG2 H 0.755 0.011 1 1101 106 106 ILE CA C 66.626 0.000 1 1102 106 106 ILE CB C 37.894 0.000 1 1103 106 106 ILE CD1 C 14.056 0.000 1 1104 106 106 ILE CG1 C 30.053 0.000 1 1105 106 106 ILE CG2 C 16.646 0.000 1 1106 106 106 ILE N N 125.031 0.000 1 1107 107 107 ALA H H 8.324 0.007 1 1108 107 107 ALA HA H 4.107 0.010 1 1109 107 107 ALA HB H 1.361 0.007 1 1110 107 107 ALA CA C 53.967 0.000 1 1111 107 107 ALA CB C 18.091 0.000 1 1112 107 107 ALA N N 120.526 0.000 1 1113 108 108 SER H H 7.645 0.004 1 1114 108 108 SER HA H 4.459 0.001 1 1115 108 108 SER HB2 H 4.093 0.000 2 1116 108 108 SER HB3 H 4.187 0.005 2 1117 108 108 SER CA C 58.911 0.000 1 1118 108 108 SER CB C 64.367 0.000 1 1119 108 108 SER N N 111.756 0.000 1 1120 109 109 LEU H H 7.397 0.006 1 1121 109 109 LEU HA H 4.214 0.005 1 1122 109 109 LEU HB2 H 1.171 0.003 2 1123 109 109 LEU HB3 H 1.998 0.000 2 1124 109 109 LEU HD1 H 0.525 0.006 2 1125 109 109 LEU HD2 H 0.545 0.007 2 1126 109 109 LEU HG H 1.888 0.011 1 1127 109 109 LEU CA C 54.916 0.000 1 1128 109 109 LEU CB C 40.701 0.000 1 1129 109 109 LEU CD1 C 22.365 0.000 1 1130 109 109 LEU CD2 C 22.418 0.000 1 1131 109 109 LEU CG C 26.099 0.000 1 1132 109 109 LEU N N 122.289 0.000 1 1133 110 110 LYS H H 7.575 0.013 1 1134 110 110 LYS HA H 4.082 0.003 1 1135 110 110 LYS HB2 H 1.666 0.004 2 1136 110 110 LYS HB3 H 1.770 0.001 2 1137 110 110 LYS HD2 H 1.611 0.002 1 1138 110 110 LYS HD3 H 1.610 0.000 1 1139 110 110 LYS HG2 H 1.332 0.007 2 1140 110 110 LYS HG3 H 1.502 0.000 2 1141 110 110 LYS CA C 57.885 0.000 1 1142 110 110 LYS CB C 33.939 0.000 1 1143 110 110 LYS CD C 28.780 0.000 1 1144 110 110 LYS CG C 24.389 0.000 1 1145 110 110 LYS N N 126.036 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 2 SER H 2 SER N -15.5 ? ? . . 2.000 DHN 3 LEU H 3 LEU N -31.48 ? ? . . 2.000 DHN 4 LYS H 4 LYS N -32.39 ? ? . . 2.000 DHN 5 SER H 5 SER N -15.5 ? ? . . 2.000 DHN 6 ASP H 6 ASP N 11.36 ? ? . . 2.000 DHN 7 GLU H 7 GLU N -20.12 ? ? . . 2.000 DHN 8 VAL H 8 VAL N -15.5 ? ? . . 2.000 DHN 9 PHE H 9 PHE N 4.32 ? ? . . 2.000 DHN 10 ALA H 10 ALA N -8.81 ? ? . . 2.000 DHN 11 LYS H 11 LYS N -27.96 ? ? . . 2.000 DHN 12 ILE H 12 ILE N -6.38 ? ? . . 2.000 DHN 15 ARG H 15 ARG N -20.6 ? ? . . 2.000 DHN 17 GLU H 17 GLU N 4.68 ? ? . . 2.000 DHN 18 SER H 18 SER N -33.12 ? ? . . 2.000 DHN 19 ILE H 19 ILE N 29.6 ? ? . . 2.000 DHN 20 ASP H 20 ASP N -13.74 ? ? . . 2.000 DHN 29 VAL H 29 VAL N -4.07 ? ? . . 2.000 DHN 30 TYR H 30 TYR N -11.43 ? ? . . 2.000 DHN 31 LYS H 31 LYS N 6.56 ? ? . . 2.000 DHN 32 PHE H 32 PHE N -9.48 ? ? . . 2.000 DHN 33 ARG H 33 ARG N 19.02 ? ? . . 2.000 DHN 34 ILE H 34 ILE N -9.6 ? ? . . 2.000 DHN 35 THR H 35 THR N 26.32 ? ? . . 2.000 DHN 36 GLN H 36 GLN N -4.68 ? ? . . 2.000 DHN 37 GLY H 37 GLY N -15.5 ? ? . . 2.000 DHN 38 GLY H 38 GLY N -4.25 ? ? . . 2.000 DHN 39 LYS H 39 LYS N 3.65 ? ? . . 2.000 DHN 40 VAL H 40 VAL N -11.55 ? ? . . 2.000 DHN 41 VAL H 41 VAL N 21.39 ? ? . . 2.000 DHN 43 ASN H 43 ASN N 8.63 ? ? . . 2.000 DHN 44 TRP H 44 TRP N -12.52 ? ? . . 2.000 DHN 45 VAL H 45 VAL N 9.18 ? ? . . 2.000 DHN 46 MET H 46 MET N -14.95 ? ? . . 2.000 DHN 47 ASP H 47 ASP N 18.17 ? ? . . 2.000 DHN 48 LEU H 48 LEU N -16.53 ? ? . . 2.000 DHN 49 LYS H 49 LYS N 6.26 ? ? . . 2.000 DHN 50 ASN H 50 ASN N -28.32 ? ? . . 2.000 DHN 51 VAL H 51 VAL N -15.5 ? ? . . 2.000 DHN 52 LYS H 52 LYS N -5.04 ? ? . . 2.000 DHN 53 LEU H 53 LEU N -12.7 ? ? . . 2.000 DHN 54 VAL H 54 VAL N 7.6 ? ? . . 2.000 DHN 55 GLU H 55 GLU N -4.38 ? ? . . 2.000 DHN 56 SER H 56 SER N 0.79 ? ? . . 2.000 DHN 57 ASP H 57 ASP N -16.35 ? ? . . 2.000 DHN 58 ASP H 58 ASP N -11.79 ? ? . . 2.000 DHN 59 ALA H 59 ALA N -14.59 ? ? . . 2.000 DHN 60 ALA H 60 ALA N -30.39 ? ? . . 2.000 DHN 62 ALA H 62 ALA N -5.83 ? ? . . 2.000 DHN 63 THR H 63 THR N -7.29 ? ? . . 2.000 DHN 64 LEU H 64 LEU N -16.9 ? ? . . 2.000 DHN 65 THR H 65 THR N 9.97 ? ? . . 2.000 DHN 66 MET H 66 MET N 1.03 ? ? . . 2.000 DHN 67 GLU H 67 GLU N -5.41 ? ? . . 2.000 DHN 68 ASP H 68 ASP N 14.65 ? ? . . 2.000 DHN 69 ASP H 69 ASP N -7.29 ? ? . . 2.000 DHN 70 ILE H 70 ILE N 1.22 ? ? . . 2.000 DHN 72 PHE H 72 PHE N 2.55 ? ? . . 2.000 DHN 73 ALA H 73 ALA N -9.3 ? ? . . 2.000 DHN 74 ILE H 74 ILE N 6.56 ? ? . . 2.000 DHN 75 GLY H 75 GLY N 9.85 ? ? . . 2.000 DHN 76 THR H 76 THR N -25.04 ? ? . . 2.000 DHN 77 GLY H 77 GLY N -15.5 ? ? . . 2.000 DHN 78 ALA H 78 ALA N 12.22 ? ? . . 2.000 DHN 81 ALA H 81 ALA N -27.96 ? ? . . 2.000 DHN 82 LYS H 82 LYS N -13.43 ? ? . . 2.000 DHN 83 GLU H 83 GLU N -25.1 ? ? . . 2.000 DHN 85 MET H 85 MET N -9.06 ? ? . . 2.000 DHN 86 ALA H 86 ALA N -19.27 ? ? . . 2.000 DHN 88 ASP H 88 ASP N 32.03 ? ? . . 2.000 DHN 89 LYS H 89 LYS N 27.35 ? ? . . 2.000 DHN 90 MET H 90 MET N 7.23 ? ? . . 2.000 DHN 91 GLU H 91 GLU N 19.51 ? ? . . 2.000 DHN 92 VAL H 92 VAL N -13.19 ? ? . . 2.000 DHN 93 ASP H 93 ASP N -9.72 ? ? . . 2.000 DHN 94 GLY H 94 GLY N -29.05 ? ? . . 2.000 DHN 95 GLN H 95 GLN N -8.63 ? ? . . 2.000 DHN 96 VAL H 96 VAL N -18.54 ? ? . . 2.000 DHN 97 GLU H 97 GLU N -2.25 ? ? . . 2.000 DHN 98 LEU H 98 LEU N -3.71 ? ? . . 2.000 DHN 99 ILE H 99 ILE N -15.5 ? ? . . 2.000 DHN 100 PHE H 100 PHE N -1.46 ? ? . . 2.000 DHN 101 LEU H 101 LEU N -15.5 ? ? . . 2.000 DHN 102 LEU H 102 LEU N -28.38 ? ? . . 2.000 DHN 103 GLU H 103 GLU N -15.5 ? ? . . 2.000 DHN 105 PHE H 105 PHE N -15.5 ? ? . . 2.000 DHN 108 SER H 108 SER N -14.77 ? ? . . 2.000 DHN 109 LEU H 109 LEU N -16.9 ? ? . . 2.000 stop_ _Details ; #Orientation Magnitude Rhombicity ORI residue number 1 23.341 0.456 200 ; _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_