data_26603 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence-specific 1H, 15N, and 13C resonance assignments of the autophagy-related protein LC3C ; _BMRB_accession_number 26603 _BMRB_flat_file_name bmr26603.str _Entry_type original _Submission_date 2015-07-10 _Accession_date 2015-07-10 _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 Krichel Carsten . . 2 Weiergraeber Oliver H. . 3 Willbold Dieter . . 4 Neudecker Philipp . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 800 "13C chemical shifts" 593 "15N chemical shifts" 131 "coupling constants" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-11 update BMRB 'update entry citation' 2015-09-30 original author 'original release' stop_ _Original_release_date 2015-09-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Sequence-specific 1H, 15N, and 13C resonance assignments of the autophagy-related protein LC3C ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26280529 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Krichel Carsten . . 2 Weiergraeber Oliver . . 3 Pavlidou Marina . . 4 Mohrlueder Jeannine . . 5 Schwarten Melanie . . 6 Willbold Dieter . . 7 Neudecker Philipp . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 10 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 41 _Page_last 43 _Year 2016 _Details . loop_ _Keyword LC3C MAP1LC3C 'Microtubulus-associated proteins light chain 3C' autophagy 'heteronuclear NMR' 'sequence-specific resonance assignments' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Microtubule-associated protein light chain 3C (LC3C)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Microtubule-associated protein light chain 3C (LC3C)' $Microtubule-associated_protein_light_chain_3C_(LC3C) stop_ _System_molecular_weight 14783.2 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Microtubule-associated_protein_light_chain_3C_(LC3C) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Microtubule-associated_protein_light_chain_3C_(LC3C) _Molecular_mass 14783.2 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 128 _Mol_residue_sequence ; GSMPPPQKIPSVRPFKQRKS LAIRQEEVAGIRAKFPNKIP VVVERYPRETFLPPLDKTKF LVPQELTMTQFLSIIRSRMV LRATEAFYLLVNNKSLVSMS ATMAEIYRDYKDEDGFVYMT YASQETFG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 1 MET 4 2 PRO 5 3 PRO 6 4 PRO 7 5 GLN 8 6 LYS 9 7 ILE 10 8 PRO 11 9 SER 12 10 VAL 13 11 ARG 14 12 PRO 15 13 PHE 16 14 LYS 17 15 GLN 18 16 ARG 19 17 LYS 20 18 SER 21 19 LEU 22 20 ALA 23 21 ILE 24 22 ARG 25 23 GLN 26 24 GLU 27 25 GLU 28 26 VAL 29 27 ALA 30 28 GLY 31 29 ILE 32 30 ARG 33 31 ALA 34 32 LYS 35 33 PHE 36 34 PRO 37 35 ASN 38 36 LYS 39 37 ILE 40 38 PRO 41 39 VAL 42 40 VAL 43 41 VAL 44 42 GLU 45 43 ARG 46 44 TYR 47 45 PRO 48 46 ARG 49 47 GLU 50 48 THR 51 49 PHE 52 50 LEU 53 51 PRO 54 52 PRO 55 53 LEU 56 54 ASP 57 55 LYS 58 56 THR 59 57 LYS 60 58 PHE 61 59 LEU 62 60 VAL 63 61 PRO 64 62 GLN 65 63 GLU 66 64 LEU 67 65 THR 68 66 MET 69 67 THR 70 68 GLN 71 69 PHE 72 70 LEU 73 71 SER 74 72 ILE 75 73 ILE 76 74 ARG 77 75 SER 78 76 ARG 79 77 MET 80 78 VAL 81 79 LEU 82 80 ARG 83 81 ALA 84 82 THR 85 83 GLU 86 84 ALA 87 85 PHE 88 86 TYR 89 87 LEU 90 88 LEU 91 89 VAL 92 90 ASN 93 91 ASN 94 92 LYS 95 93 SER 96 94 LEU 97 95 VAL 98 96 SER 99 97 MET 100 98 SER 101 99 ALA 102 100 THR 103 101 MET 104 102 ALA 105 103 GLU 106 104 ILE 107 105 TYR 108 106 ARG 109 107 ASP 110 108 TYR 111 109 LYS 112 110 ASP 113 111 GLU 114 112 ASP 115 113 GLY 116 114 PHE 117 115 VAL 118 116 TYR 119 117 MET 120 118 THR 121 119 TYR 122 120 ALA 123 121 SER 124 122 GLN 125 123 GLU 126 124 THR 127 125 PHE 128 126 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP Q9BXW4 'Microtubule-associated protein light chain 3C (LC3C)' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Microtubule-associated_protein_light_chain_3C_(LC3C) human? 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Microtubule-associated_protein_light_chain_3C_(LC3C) 'recombinant technology' . Escherichia coli Rosetta2 pGEX-4T2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_15N_H2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Microtubule-associated_protein_light_chain_3C_(LC3C) . mM 0.35 0.7 [U-15N] PIPES 20 mM . . 'natural abundance' 'sodium chloride' 150 mM . . 'natural abundance' EDTA 0.1 mM . . 'natural abundance' glycerol 2 '% v/v' . . [U-2H] H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_13C15N_H2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Microtubule-associated_protein_light_chain_3C_(LC3C) . mM 0.35 0.7 '[U-13C; U-15N]' PIPES 20 mM . . 'natural abundance' 'sodium chloride' 150 mM . . 'natural abundance' EDTA 0.1 mM . . 'natural abundance' glycerol 2 '% v/v' . . U-2H] H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_13C15N_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Microtubule-associated_protein_light_chain_3C_(LC3C) . mM 0.35 0.7 '[U-13C; U-15N]' PIPES 20 mM . . 'natural abundance' 'sodium chloride' 150 mM . . 'natural abundance' EDTA 0.1 mM . . 'natural abundance' glycerol 2 '% v/v' . . [U-2H] D2O 100 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_13C15N_D2O save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_13C15N_D2O save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_15N_H2O save_ save_3D_1H-15N_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_15N_H2O save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_15N_H2O save_ save_3D_1H-15N_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 1H-15N NOESY' _Sample_label $sample_15N_H2O save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_13C15N_H2O save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_13C15N_D2O save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_13C15N_H2O save_ save_3D_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_13C15N_H2O save_ save_3D_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_13C15N_H2O save_ save_3D_CBCA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_13C15N_H2O save_ save_3D_HBHA(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_13C15N_H2O save_ save_3D_C(CO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_13C15N_H2O save_ save_3D_H(CCO)NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_13C15N_H2O save_ save_3D_H(C)CH-COSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)CH-COSY' _Sample_label $sample_13C15N_D2O save_ save_3D_(H)CCH-COSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-COSY' _Sample_label $sample_13C15N_D2O save_ save_3D_HC(C)H-TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HC(C)H-TOCSY' _Sample_label $sample_13C15N_D2O save_ save_3D_1H-13C_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_13C15N_D2O save_ save_3D_1H-13C_1H-15N_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C 1H-15N NOESY' _Sample_label $sample_13C15N_H2O 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' 171 . mM pH 6.0 . pH pressure 1 . atm temperature 293.15 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D 1H-15N 1H-15N NOESY' '3D HNHA' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D H(C)CH-COSY' '3D (H)CCH-COSY' '3D HC(C)H-TOCSY' '3D 1H-13C NOESY' '3D 1H-13C 1H-15N NOESY' stop_ loop_ _Sample_label $sample_13C15N_D2O $sample_15N_H2O $sample_13C15N_H2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Microtubule-associated protein light chain 3C (LC3C)' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 -1 1 GLY HA2 H 4.114 0 2 2 -1 1 GLY HA3 H 4.11 0 2 3 -1 1 GLY C C 170.287 0 1 4 -1 1 GLY CA C 42.663 0 1 5 0 2 SER H H 8.68 0 1 6 0 2 SER HA H 4.529 0.006 1 7 0 2 SER HB2 H 3.872 0.005 1 8 0 2 SER HB3 H 3.872 0.005 1 9 0 2 SER C C 174.164 0 1 10 0 2 SER CA C 58.201 0.004 1 11 0 2 SER CB C 64.02 0 1 12 0 2 SER N N 115.77 0 1 13 1 3 MET H H 8.518 0.01 1 14 1 3 MET HA H 4.854 0.013 1 15 1 3 MET HB2 H 2.036 0.034 2 16 1 3 MET HB3 H 2.033 0.045 2 17 1 3 MET HG2 H 2.639 0.027 2 18 1 3 MET HG3 H 2.615 0.005 2 19 1 3 MET HE H 1.99 0.002 1 20 1 3 MET CA C 53.266 0.03 1 21 1 3 MET CB C 32.445 0.033 1 22 1 3 MET CG C 32.151 0.152 1 23 1 3 MET CE C 16.783 0.049 1 24 1 3 MET N N 123.571 0.068 1 25 2 4 PRO HA H 5.015 0.001 1 26 2 4 PRO HB2 H 2.498 0.013 2 27 2 4 PRO HB3 H 2.117 0.022 2 28 2 4 PRO HG2 H 1.964 0.028 2 29 2 4 PRO HG3 H 1.913 0.044 2 30 2 4 PRO CA C 61.893 0.05 1 31 2 4 PRO CB C 33.004 0.142 1 32 2 4 PRO CG C 24.829 0.006 1 33 3 5 PRO HA H 4.727 0.001 1 34 3 5 PRO HB2 H 2.37 0.006 2 35 3 5 PRO HB3 H 1.914 0.003 2 36 3 5 PRO HD2 H 3.932 0.032 2 37 3 5 PRO HD3 H 3.674 0.016 2 38 3 5 PRO CA C 61.436 0.006 1 39 3 5 PRO CB C 30.79 0.042 1 40 3 5 PRO CD C 50.629 0.113 1 41 4 6 PRO HA H 4.419 0.006 1 42 4 6 PRO HB2 H 2.314 0.01 2 43 4 6 PRO HB3 H 1.912 0.005 2 44 4 6 PRO HG2 H 2.05 0.004 2 45 4 6 PRO HG3 H 2.051 0.004 2 46 4 6 PRO HD2 H 3.655 0.013 2 47 4 6 PRO HD3 H 3.839 0.009 2 48 4 6 PRO C C 176.938 0 1 49 4 6 PRO CA C 63.013 0.081 1 50 4 6 PRO CB C 32.088 0.056 1 51 4 6 PRO CG C 27.378 0.041 1 52 4 6 PRO CD C 50.451 0.029 1 53 5 7 GLN H H 8.444 0.004 1 54 5 7 GLN HA H 4.293 0.012 1 55 5 7 GLN HB2 H 2.061 0.015 2 56 5 7 GLN HB3 H 1.982 0.038 2 57 5 7 GLN HG2 H 2.381 0.015 2 58 5 7 GLN HG3 H 2.387 0.013 2 59 5 7 GLN HE21 H 7.611 0.003 1 60 5 7 GLN HE22 H 6.928 0.003 1 61 5 7 GLN C C 175.917 0 1 62 5 7 GLN CA C 55.499 0.137 1 63 5 7 GLN CB C 29.712 0.032 1 64 5 7 GLN CG C 33.855 0.098 1 65 5 7 GLN CD C 177.72 0 1 66 5 7 GLN N N 120.623 0.021 1 67 5 7 GLN NE2 N 112.859 0.078 1 68 6 8 LYS H H 8.428 0.008 1 69 6 8 LYS HA H 4.307 0.009 1 70 6 8 LYS HB2 H 1.75 0.038 2 71 6 8 LYS HB3 H 1.719 0.025 2 72 6 8 LYS HG2 H 1.43 0.011 2 73 6 8 LYS HG3 H 1.409 0.023 2 74 6 8 LYS HD2 H 1.692 0.002 1 75 6 8 LYS HD3 H 1.692 0.002 1 76 6 8 LYS HE2 H 2.993 0.003 2 77 6 8 LYS HE3 H 2.99 0.003 2 78 6 8 LYS C C 176.209 0 1 79 6 8 LYS CA C 56.233 0.098 1 80 6 8 LYS CB C 33.025 0.052 1 81 6 8 LYS CG C 24.802 0.011 1 82 6 8 LYS CD C 29.64 0 1 83 6 8 LYS CE C 41.909 0.002 1 84 6 8 LYS N N 123.399 0.055 1 85 7 9 ILE H H 8.303 0.01 1 86 7 9 ILE HA H 4.469 0.009 1 87 7 9 ILE HB H 1.874 0.008 1 88 7 9 ILE HG12 H 1.51 0.006 2 89 7 9 ILE HG13 H 1.187 0.007 2 90 7 9 ILE HG2 H 0.952 0.014 1 91 7 9 ILE HD1 H 0.877 0.019 1 92 7 9 ILE CA C 58.467 0.019 1 93 7 9 ILE CB C 38.616 0.029 1 94 7 9 ILE CG1 C 27 0.1 1 95 7 9 ILE CG2 C 17.072 0.038 1 96 7 9 ILE CD1 C 12.683 0.018 1 97 7 9 ILE N N 124.429 0.026 1 98 8 10 PRO HA H 4.44 0.005 1 99 8 10 PRO HB2 H 2.322 0.009 2 100 8 10 PRO HB3 H 1.916 0.01 2 101 8 10 PRO HG2 H 2.024 0.008 2 102 8 10 PRO HG3 H 2.031 0.01 2 103 8 10 PRO HD2 H 3.897 0.013 2 104 8 10 PRO HD3 H 3.711 0.015 2 105 8 10 PRO C C 176.738 0 1 106 8 10 PRO CA C 63.095 0.083 1 107 8 10 PRO CB C 32.152 0.065 1 108 8 10 PRO CG C 27.425 0.04 1 109 8 10 PRO CD C 51.06 0.116 1 110 9 11 SER H H 8.415 0.017 1 111 9 11 SER HA H 4.449 0.016 1 112 9 11 SER HB2 H 3.864 0.012 2 113 9 11 SER HB3 H 3.86 0.017 2 114 9 11 SER C C 174.445 0 1 115 9 11 SER CA C 58.226 0.008 1 116 9 11 SER CB C 63.761 0.014 1 117 9 11 SER N N 116.702 0.032 1 118 10 12 VAL H H 8.186 0.011 1 119 10 12 VAL HA H 4.205 0.013 1 120 10 12 VAL HB H 2.075 0.022 1 121 10 12 VAL HG1 H 0.951 0.008 2 122 10 12 VAL HG2 H 0.94 0.006 2 123 10 12 VAL C C 176.012 0 1 124 10 12 VAL CA C 61.73 0.032 1 125 10 12 VAL CB C 33.002 0.078 1 126 10 12 VAL CG1 C 21.203 0.044 2 127 10 12 VAL CG2 C 20.524 0.159 2 128 10 12 VAL N N 122.044 0.079 1 129 11 13 ARG H H 8.495 0.01 1 130 11 13 ARG HA H 4.579 0.011 1 131 11 13 ARG HB2 H 1.706 0.027 2 132 11 13 ARG HB3 H 1.691 0.014 2 133 11 13 ARG HG2 H 1.727 0.011 2 134 11 13 ARG HG3 H 1.692 0.018 2 135 11 13 ARG HD2 H 3.178 0.014 2 136 11 13 ARG HD3 H 3.186 0.008 2 137 11 13 ARG HE H 7.193 0.022 1 138 11 13 ARG CA C 54.276 0.019 1 139 11 13 ARG CB C 30.216 0.075 1 140 11 13 ARG CG C 27.247 0.073 1 141 11 13 ARG CD C 43.387 0.092 1 142 11 13 ARG N N 126.672 0.104 1 143 11 13 ARG NE N 84.573 0.07 1 144 12 14 PRO HA H 4.438 0.016 1 145 12 14 PRO HB2 H 1.844 0.013 2 146 12 14 PRO HB3 H 2.301 0.023 2 147 12 14 PRO HG2 H 1.985 0.008 2 148 12 14 PRO HG3 H 1.992 0.013 2 149 12 14 PRO HD2 H 3.656 0.021 2 150 12 14 PRO HD3 H 3.89 0.033 2 151 12 14 PRO C C 176.589 0 1 152 12 14 PRO CA C 63.045 0.138 1 153 12 14 PRO CB C 32.141 0.062 1 154 12 14 PRO CG C 27.392 0.007 1 155 12 14 PRO CD C 50.757 0.025 1 156 13 15 PHE H H 8.288 0.017 1 157 13 15 PHE HA H 4.575 0.015 1 158 13 15 PHE HB2 H 3.11 0.012 2 159 13 15 PHE HB3 H 3.12 0.012 2 160 13 15 PHE HD1 H 7.268 0.015 1 161 13 15 PHE HD2 H 7.268 0.015 1 162 13 15 PHE HE1 H 7.342 0.036 1 163 13 15 PHE HE2 H 7.342 0.036 1 164 13 15 PHE C C 175.633 0 1 165 13 15 PHE CA C 57.806 0.133 1 166 13 15 PHE CB C 39.657 0.086 1 167 13 15 PHE CD1 C 132.174 0 1 168 13 15 PHE CD2 C 132.174 0 1 169 13 15 PHE CE1 C 132.894 0.148 1 170 13 15 PHE CE2 C 132.894 0.148 1 171 13 15 PHE N N 121.053 0.069 1 172 14 16 LYS H H 8.175 0.019 1 173 14 16 LYS HA H 4.273 0.031 1 174 14 16 LYS HB2 H 1.721 0.024 2 175 14 16 LYS HB3 H 1.709 0.021 2 176 14 16 LYS HG2 H 1.428 0.018 2 177 14 16 LYS HG3 H 1.415 0.026 2 178 14 16 LYS HD2 H 1.687 0.003 2 179 14 16 LYS HD3 H 1.691 0.016 2 180 14 16 LYS HE2 H 2.988 0 2 181 14 16 LYS HE3 H 2.987 0 2 182 14 16 LYS C C 175.74 0 1 183 14 16 LYS CA C 56.112 0.039 1 184 14 16 LYS CB C 33.124 0.028 1 185 14 16 LYS CG C 25.259 0.009 1 186 14 16 LYS CD C 28.972 0.001 1 187 14 16 LYS CE C 41.895 0 1 188 14 16 LYS N N 123.505 0.058 1 189 15 17 GLN H H 8.341 0.012 1 190 15 17 GLN HA H 4.206 0.004 1 191 15 17 GLN HB2 H 2.142 0 1 192 15 17 GLN HB3 H 2.142 0 1 193 15 17 GLN HG2 H 2.086 0.022 1 194 15 17 GLN HE21 H 6.834 0.013 1 195 15 17 GLN HE22 H 7.557 0.014 1 196 15 17 GLN CA C 56.768 0 1 197 15 17 GLN CB C 29.489 0 1 198 15 17 GLN CG C 33.797 0 1 199 15 17 GLN N N 122.234 0 1 200 15 17 GLN NE2 N 112.069 0.038 1 201 17 19 LYS HA H 4.547 0.013 1 202 17 19 LYS HB2 H 1.629 0.006 2 203 17 19 LYS HB3 H 1.636 0.005 2 204 17 19 LYS HG2 H 1.668 0 2 205 17 19 LYS HG3 H 1.618 0.023 2 206 17 19 LYS HD2 H 1.728 0 2 207 17 19 LYS HD3 H 1.796 0.015 2 208 17 19 LYS HE2 H 2.801 0.017 2 209 17 19 LYS HE3 H 2.805 0.009 2 210 17 19 LYS C C 175.784 0 1 211 17 19 LYS CA C 54.704 0.042 1 212 17 19 LYS CB C 35.687 0.107 1 213 17 19 LYS CG C 25.92 0.001 1 214 17 19 LYS CD C 29.419 0 1 215 17 19 LYS CE C 42.209 0.005 1 216 18 20 SER H H 8.369 0.008 1 217 18 20 SER HA H 4.385 0.008 1 218 18 20 SER HB2 H 4.282 0.015 2 219 18 20 SER HB3 H 4.042 0.005 2 220 18 20 SER C C 174.142 0 1 221 18 20 SER CA C 57.764 0.029 1 222 18 20 SER CB C 64.351 0.071 1 223 18 20 SER N N 119.206 0.073 1 224 19 21 LEU H H 8.694 0.005 1 225 19 21 LEU HA H 4.044 0.013 1 226 19 21 LEU HB2 H 1.688 0.035 2 227 19 21 LEU HB3 H 1.673 0.042 2 228 19 21 LEU HG H 0.924 0.034 1 229 19 21 LEU HD1 H 1.018 0.016 2 230 19 21 LEU HD2 H 0.898 0.031 2 231 19 21 LEU C C 177.817 0 1 232 19 21 LEU CA C 58.743 0.032 1 233 19 21 LEU CB C 41.563 0.099 1 234 19 21 LEU CG C 27.943 0.051 1 235 19 21 LEU CD1 C 23.874 0.034 2 236 19 21 LEU CD2 C 23.505 0.022 2 237 19 21 LEU N N 123.949 0.052 1 238 20 22 ALA H H 8.381 0.012 1 239 20 22 ALA HA H 4.321 0.028 1 240 20 22 ALA HB H 1.45 0.02 1 241 20 22 ALA C C 180.783 0 1 242 20 22 ALA CA C 54.967 0.131 1 243 20 22 ALA CB C 18.35 0.039 1 244 20 22 ALA N N 119.138 0.057 1 245 21 23 ILE H H 7.561 0.015 1 246 21 23 ILE HA H 3.925 0.012 1 247 21 23 ILE HB H 2.077 0.017 1 248 21 23 ILE HG12 H 1.586 0.01 2 249 21 23 ILE HG13 H 1.307 0.017 2 250 21 23 ILE HG2 H 0.979 0.029 1 251 21 23 ILE HD1 H 0.934 0.02 1 252 21 23 ILE C C 179.21 0 1 253 21 23 ILE CA C 63.647 0.064 1 254 21 23 ILE CB C 36.975 0.03 1 255 21 23 ILE CG1 C 29.039 0.058 1 256 21 23 ILE CG2 C 17.775 0.072 1 257 21 23 ILE CD1 C 12.023 0.066 1 258 21 23 ILE N N 119.475 0.055 1 259 22 24 ARG H H 8.415 0.012 1 260 22 24 ARG HA H 4.306 0.026 1 261 22 24 ARG HB2 H 1.938 0.001 2 262 22 24 ARG HB3 H 1.874 0.039 2 263 22 24 ARG HG2 H 1.648 0.032 2 264 22 24 ARG HG3 H 1.61 0 2 265 22 24 ARG HD2 H 3.1 0.001 2 266 22 24 ARG HD3 H 3.198 0.025 2 267 22 24 ARG HE H 7.164 0 1 268 22 24 ARG C C 177.879 0 1 269 22 24 ARG CA C 61.316 0 1 270 22 24 ARG CB C 31.357 0.144 1 271 22 24 ARG CG C 27.222 0.086 1 272 22 24 ARG CD C 43.27 0.048 1 273 22 24 ARG N N 122.766 0.135 1 274 22 24 ARG NE N 84.536 0.009 1 275 23 25 GLN H H 8.949 0.004 1 276 23 25 GLN HA H 4.357 0.015 1 277 23 25 GLN HB2 H 1.994 0.034 2 278 23 25 GLN HB3 H 1.969 0.013 2 279 23 25 GLN HG2 H 2.498 0.008 2 280 23 25 GLN HG3 H 2.52 0.009 2 281 23 25 GLN HE21 H 7.135 0.01 1 282 23 25 GLN HE22 H 7.001 0.004 1 283 23 25 GLN C C 179.876 0 1 284 23 25 GLN CA C 58.875 0.048 1 285 23 25 GLN CB C 28.375 0.113 1 286 23 25 GLN CG C 35.371 0.077 1 287 23 25 GLN N N 116.797 0.043 1 288 23 25 GLN NE2 N 110.85 0.035 1 289 24 26 GLU H H 8.118 0.015 1 290 24 26 GLU HA H 4.157 0.017 1 291 24 26 GLU HB2 H 2.225 0.033 2 292 24 26 GLU HB3 H 2.233 0.027 2 293 24 26 GLU HG2 H 2.436 0.011 2 294 24 26 GLU HG3 H 2.297 0.005 2 295 24 26 GLU C C 179.191 0 1 296 24 26 GLU CA C 58.923 0.061 1 297 24 26 GLU CB C 29.581 0.065 1 298 24 26 GLU CG C 36.268 0.054 1 299 24 26 GLU N N 121.505 0.055 1 300 25 27 GLU H H 8.395 0.009 1 301 25 27 GLU HA H 4.135 0.016 1 302 25 27 GLU HB2 H 2.441 0.019 2 303 25 27 GLU HB3 H 2.413 0.02 2 304 25 27 GLU HG2 H 2.605 0.016 2 305 25 27 GLU HG3 H 2.604 0.015 2 306 25 27 GLU C C 180.231 0 1 307 25 27 GLU CA C 59.716 0.008 1 308 25 27 GLU CB C 29.564 0.127 1 309 25 27 GLU CG C 36.51 0.076 1 310 25 27 GLU N N 122.949 0.082 1 311 26 28 VAL H H 8.261 0.009 1 312 26 28 VAL HA H 3.316 0.011 1 313 26 28 VAL HB H 1.954 0.016 1 314 26 28 VAL HG1 H 0.182 0.013 2 315 26 28 VAL HG2 H 0.83 0.016 2 316 26 28 VAL C C 177.386 0 1 317 26 28 VAL CA C 66.816 0 1 318 26 28 VAL CB C 31.214 0.027 1 319 26 28 VAL CG1 C 22.904 0.049 2 320 26 28 VAL CG2 C 21.548 0.046 2 321 26 28 VAL N N 121.127 0.09 1 322 27 29 ALA H H 8.239 0.009 1 323 27 29 ALA HA H 4.11 0.022 1 324 27 29 ALA HB H 1.502 0.018 1 325 27 29 ALA C C 181.478 0 1 326 27 29 ALA CA C 55.152 0.017 1 327 27 29 ALA CB C 17.585 0.035 1 328 27 29 ALA N N 122.854 0.035 1 329 28 30 GLY H H 8.007 0.016 1 330 28 30 GLY HA2 H 3.967 0.016 2 331 28 30 GLY HA3 H 3.954 0.008 2 332 28 30 GLY C C 176.481 0 1 333 28 30 GLY CA C 46.803 0.079 1 334 28 30 GLY N N 105.771 0.079 1 335 29 31 ILE H H 7.967 0.01 1 336 29 31 ILE HA H 3.903 0.019 1 337 29 31 ILE HB H 1.956 0.019 1 338 29 31 ILE HG12 H 1.253 0.05 2 339 29 31 ILE HG13 H 1.215 0.016 2 340 29 31 ILE HG2 H 0.983 0.02 1 341 29 31 ILE HD1 H 0.938 0.03 1 342 29 31 ILE C C 177.774 0 1 343 29 31 ILE CA C 65.198 0.051 1 344 29 31 ILE CB C 38.77 0.062 1 345 29 31 ILE CG1 C 27.516 0 1 346 29 31 ILE CG2 C 18.139 0.037 1 347 29 31 ILE CD1 C 14.178 0.034 1 348 29 31 ILE N N 124.216 0.054 1 349 30 32 ARG H H 8.709 0.005 1 350 30 32 ARG HA H 4.009 0.03 1 351 30 32 ARG HB2 H 1.861 0.018 2 352 30 32 ARG HB3 H 1.857 0.01 2 353 30 32 ARG HG2 H 1.844 0.01 2 354 30 32 ARG HG3 H 1.839 0 2 355 30 32 ARG HD2 H 3.3 0.028 2 356 30 32 ARG HD3 H 3.131 0.011 2 357 30 32 ARG HE H 7.265 0.022 1 358 30 32 ARG C C 178.079 0 1 359 30 32 ARG CA C 57.614 0.067 1 360 30 32 ARG CB C 29.085 0.062 1 361 30 32 ARG CG C 27.321 0.034 1 362 30 32 ARG CD C 42.253 0.029 1 363 30 32 ARG N N 118.979 0.031 1 364 30 32 ARG NE N 83.897 0.067 1 365 31 33 ALA H H 7.445 0.015 1 366 31 33 ALA HA H 4.137 0.015 1 367 31 33 ALA HB H 1.471 0.016 1 368 31 33 ALA C C 179.125 0 1 369 31 33 ALA CA C 53.868 0.002 1 370 31 33 ALA CB C 18.637 0.056 1 371 31 33 ALA N N 118.556 0.107 1 372 32 34 LYS H H 7.365 0.021 1 373 32 34 LYS HA H 3.921 0.019 1 374 32 34 LYS HB2 H 1.473 0.011 2 375 32 34 LYS HB3 H 1.121 0.006 2 376 32 34 LYS HG2 H 1.119 0.006 2 377 32 34 LYS HG3 H 0.78 0.004 2 378 32 34 LYS HD2 H 1.487 0.004 2 379 32 34 LYS HD3 H 1.486 0.003 2 380 32 34 LYS HE2 H 2.841 0.008 2 381 32 34 LYS HE3 H 2.852 0.005 2 382 32 34 LYS C C 176.353 0 1 383 32 34 LYS CA C 57.734 0.02 1 384 32 34 LYS CB C 34.044 0.053 1 385 32 34 LYS CG C 24.993 0.081 1 386 32 34 LYS CD C 28.945 0.017 1 387 32 34 LYS CE C 41.792 0.042 1 388 32 34 LYS N N 116.954 0.095 1 389 33 35 PHE H H 8.51 0.008 1 390 33 35 PHE HA H 5.218 0.021 1 391 33 35 PHE HB2 H 3.008 0.023 2 392 33 35 PHE HB3 H 2.848 0.014 2 393 33 35 PHE HD1 H 7.352 0.013 1 394 33 35 PHE HD2 H 7.352 0.013 1 395 33 35 PHE HE1 H 7.34 0.013 1 396 33 35 PHE HE2 H 7.34 0.013 1 397 33 35 PHE CA C 54.347 0.07 1 398 33 35 PHE CB C 39.057 0.019 1 399 33 35 PHE CD1 C 132.336 0.423 1 400 33 35 PHE CD2 C 132.336 0.423 1 401 33 35 PHE CE1 C 131.198 0.167 1 402 33 35 PHE CE2 C 131.198 0.167 1 403 33 35 PHE N N 116.864 0.062 1 404 34 36 PRO HA H 4.514 0.02 1 405 34 36 PRO HB2 H 2.393 0.029 2 406 34 36 PRO HB3 H 1.928 0.019 2 407 34 36 PRO HG2 H 1.886 0.016 2 408 34 36 PRO HG3 H 1.904 0.012 2 409 34 36 PRO HD2 H 3.525 0.003 2 410 34 36 PRO HD3 H 3.523 0 2 411 34 36 PRO C C 177.213 0 1 412 34 36 PRO CA C 64.657 0.003 1 413 34 36 PRO CB C 32.017 0.046 1 414 34 36 PRO CG C 27.295 0.106 1 415 34 36 PRO CD C 50.212 0.003 1 416 35 37 ASN H H 8.442 0.004 1 417 35 37 ASN HA H 4.801 0.017 1 418 35 37 ASN HB2 H 3 0.011 2 419 35 37 ASN HB3 H 3.001 0.013 2 420 35 37 ASN HD21 H 7.087 0.001 1 421 35 37 ASN HD22 H 7.641 0.001 1 422 35 37 ASN C C 174.802 0 1 423 35 37 ASN CA C 52.734 0.068 1 424 35 37 ASN CB C 38.478 0.059 1 425 35 37 ASN CG C 177.74 0 1 426 35 37 ASN N N 114.231 0 1 427 35 37 ASN ND2 N 113.64 0.036 1 428 36 38 LYS H H 7.559 0.007 1 429 36 38 LYS HA H 4.762 0.011 1 430 36 38 LYS HB2 H 1.614 0.024 2 431 36 38 LYS HB3 H 1.635 0.034 2 432 36 38 LYS HG2 H 1.365 0.03 2 433 36 38 LYS HG3 H 1.081 0.024 2 434 36 38 LYS HD2 H 1.232 0.024 2 435 36 38 LYS HD3 H 1.041 0.032 2 436 36 38 LYS HE2 H 2.823 0.012 2 437 36 38 LYS HE3 H 2.817 0.004 2 438 36 38 LYS C C 174.334 0 1 439 36 38 LYS CA C 54.234 0 1 440 36 38 LYS CB C 35.578 0.099 1 441 36 38 LYS CG C 26.03 0.045 1 442 36 38 LYS CD C 29.099 0.117 1 443 36 38 LYS CE C 42.173 0.053 1 444 36 38 LYS N N 117.946 0.055 1 445 37 39 ILE H H 9.306 0.006 1 446 37 39 ILE HA H 4.138 0.032 1 447 37 39 ILE HB H 1.659 0.026 1 448 37 39 ILE HG12 H 1.102 0.036 2 449 37 39 ILE HG13 H 0.898 0.02 2 450 37 39 ILE HG2 H 0.489 0.015 1 451 37 39 ILE HD1 H 0.287 0.016 1 452 37 39 ILE CA C 54.535 0.103 1 453 37 39 ILE CB C 38.277 0.165 1 454 37 39 ILE CG1 C 27.167 0.043 1 455 37 39 ILE CG2 C 16.608 0.023 1 456 37 39 ILE CD1 C 9.767 0.038 1 457 37 39 ILE N N 122.354 0.062 1 458 38 40 PRO HA H 5.126 0.021 1 459 38 40 PRO HB2 H 1.715 0.027 2 460 38 40 PRO HB3 H 2.223 0.018 2 461 38 40 PRO HG2 H 1.92 0.013 2 462 38 40 PRO HG3 H 1.918 0.023 2 463 38 40 PRO HD2 H 3.563 0.032 2 464 38 40 PRO HD3 H 3.568 0.038 2 465 38 40 PRO C C 174.09 0 1 466 38 40 PRO CA C 61.423 0.055 1 467 38 40 PRO CB C 31.083 0.03 1 468 38 40 PRO CG C 27.301 0.024 1 469 38 40 PRO CD C 50.222 0.076 1 470 39 41 VAL H H 8.968 0.009 1 471 39 41 VAL HA H 5 0.016 1 472 39 41 VAL HB H 1.919 0.014 1 473 39 41 VAL HG1 H 0.928 0.013 2 474 39 41 VAL HG2 H 0.601 0.01 2 475 39 41 VAL C C 174.884 0 1 476 39 41 VAL CA C 60.089 0.013 1 477 39 41 VAL CB C 35.772 0.127 1 478 39 41 VAL CG1 C 22.348 0.054 2 479 39 41 VAL CG2 C 21.738 0.037 2 480 39 41 VAL N N 125.804 0.058 1 481 40 42 VAL H H 8.947 0.007 1 482 40 42 VAL HA H 4.672 0.025 1 483 40 42 VAL HB H 1.292 0.015 1 484 40 42 VAL HG1 H 0.604 0.017 2 485 40 42 VAL HG2 H -0.362 0.024 2 486 40 42 VAL C C 175.85 0 1 487 40 42 VAL CA C 61.071 0.053 1 488 40 42 VAL CB C 33.189 0.002 1 489 40 42 VAL CG1 C 20.885 0.025 2 490 40 42 VAL CG2 C 20.56 0.031 2 491 40 42 VAL N N 128.916 0.048 1 492 41 43 VAL H H 9.187 0.006 1 493 41 43 VAL HA H 4.963 0.02 1 494 41 43 VAL HB H 2.103 0.023 1 495 41 43 VAL HG1 H 0.897 0.024 2 496 41 43 VAL HG2 H 0.887 0.018 2 497 41 43 VAL C C 174.856 0 1 498 41 43 VAL CA C 60.858 0.004 1 499 41 43 VAL CB C 33.448 0 1 500 41 43 VAL CG1 C 22.369 0.028 2 501 41 43 VAL CG2 C 21.346 0.083 2 502 41 43 VAL N N 126.993 0.043 1 503 42 44 GLU H H 8.302 0.008 1 504 42 44 GLU HA H 4.842 0.016 1 505 42 44 GLU HB2 H 2.228 0.012 2 506 42 44 GLU HB3 H 1.942 0 2 507 42 44 GLU HG2 H 2.301 0.006 2 508 42 44 GLU HG3 H 2.305 0.003 2 509 42 44 GLU C C 174.17 0 1 510 42 44 GLU CA C 53.861 0.121 1 511 42 44 GLU CB C 35.4 0 1 512 42 44 GLU CG C 38.343 0.005 1 513 42 44 GLU N N 122.216 0.118 1 514 43 45 ARG H H 8.66 0.01 1 515 43 45 ARG HA H 4.207 0.016 1 516 43 45 ARG HB2 H 1.813 0.027 2 517 43 45 ARG HB3 H 1.754 0.036 2 518 43 45 ARG HG2 H 1.571 0.005 2 519 43 45 ARG HG3 H 1.579 0.01 2 520 43 45 ARG HD2 H 3.072 0.007 2 521 43 45 ARG HD3 H 2.821 0.012 2 522 43 45 ARG HE H 7.043 0.013 1 523 43 45 ARG C C 176.128 0 1 524 43 45 ARG CA C 57.304 0.007 1 525 43 45 ARG CB C 31.641 0.019 1 526 43 45 ARG CG C 27.854 0 1 527 43 45 ARG CD C 44.385 0.029 1 528 43 45 ARG N N 122.953 0.13 1 529 43 45 ARG NE N 83.602 0.034 1 530 44 46 TYR H H 8.761 0.013 1 531 44 46 TYR HA H 4.43 0.013 1 532 44 46 TYR HB2 H 3.113 0.028 2 533 44 46 TYR HB3 H 2.748 0.035 2 534 44 46 TYR HD1 H 7.04 0.017 1 535 44 46 TYR HD2 H 7.04 0.017 1 536 44 46 TYR HE1 H 6.587 0.024 1 537 44 46 TYR HE2 H 6.587 0.024 1 538 44 46 TYR CA C 56.827 0.02 1 539 44 46 TYR CB C 40.117 0.088 1 540 44 46 TYR CD1 C 132.912 0.173 1 541 44 46 TYR CD2 C 132.912 0.173 1 542 44 46 TYR CE1 C 118.551 0.064 1 543 44 46 TYR CE2 C 118.551 0.064 1 544 44 46 TYR N N 129.814 0.092 1 545 45 47 PRO HA H 4.435 0.005 1 546 45 47 PRO HB2 H 2.315 0.007 1 547 45 47 PRO HG2 H 1.999 0.002 1 548 45 47 PRO CA C 63.698 0.01 1 549 45 47 PRO CB C 32.74 0.005 1 550 45 47 PRO CG C 27.841 0 1 551 46 48 ARG H H 5.496 0.013 1 552 46 48 ARG HA H 4.322 0.009 1 553 46 48 ARG HB2 H 1.853 0.017 2 554 46 48 ARG HB3 H 1.865 0.001 2 555 46 48 ARG HG2 H 1.489 0.03 2 556 46 48 ARG HG3 H 1.44 0.004 2 557 46 48 ARG HD2 H 3.165 0.006 2 558 46 48 ARG HD3 H 3.168 0.008 2 559 46 48 ARG HE H 7.235 0.002 1 560 46 48 ARG C C 176.84 0 1 561 46 48 ARG CA C 54.907 0.072 1 562 46 48 ARG CB C 30.69 0 1 563 46 48 ARG CG C 27.25 0.037 1 564 46 48 ARG CD C 42.952 0.084 1 565 46 48 ARG N N 110.832 0.071 1 566 46 48 ARG NE N 83.972 0.022 1 567 47 49 GLU H H 7.891 0.007 1 568 47 49 GLU HA H 4.48 0.012 1 569 47 49 GLU HB2 H 2.303 0.026 2 570 47 49 GLU HB3 H 2.315 0.023 2 571 47 49 GLU HG2 H 2.28 0.013 2 572 47 49 GLU HG3 H 2.539 0.031 2 573 47 49 GLU C C 176.628 0 1 574 47 49 GLU CA C 56.406 0.011 1 575 47 49 GLU CB C 31.095 0.29 1 576 47 49 GLU CG C 36.558 0.164 1 577 47 49 GLU N N 122.214 0.057 1 578 48 50 THR H H 8.891 0.009 1 579 48 50 THR HA H 4.619 0.005 1 580 48 50 THR HB H 4.302 0.011 1 581 48 50 THR HG2 H 1.121 0.004 1 582 48 50 THR C C 174.823 0 1 583 48 50 THR CA C 61.351 0.016 1 584 48 50 THR CB C 70.425 0.015 1 585 48 50 THR CG2 C 21.403 0.003 1 586 48 50 THR N N 116.167 0.055 1 587 49 51 PHE H H 8.229 0.011 1 588 49 51 PHE HA H 4.677 0.014 1 589 49 51 PHE HB2 H 3.282 0.014 2 590 49 51 PHE HB3 H 3.312 0.022 2 591 49 51 PHE HD1 H 7.368 0.028 1 592 49 51 PHE HD2 H 7.368 0.028 1 593 49 51 PHE HE1 H 7.369 0.005 1 594 49 51 PHE HE2 H 7.369 0.005 1 595 49 51 PHE C C 177.087 0 1 596 49 51 PHE CA C 60.091 0.013 1 597 49 51 PHE CB C 40.087 0.049 1 598 49 51 PHE CD1 C 132.141 0.464 1 599 49 51 PHE CD2 C 132.141 0.464 1 600 49 51 PHE CE1 C 134.09 0 1 601 49 51 PHE CE2 C 134.09 0 1 602 49 51 PHE N N 124.6 0.064 1 603 50 52 LEU H H 9.545 0.012 1 604 50 52 LEU HA H 4.42 0.029 1 605 50 52 LEU HB2 H 1.619 0.019 2 606 50 52 LEU HB3 H 1.596 0.015 2 607 50 52 LEU HG H 0.965 0.011 1 608 50 52 LEU HD1 H 0.938 0.03 2 609 50 52 LEU HD2 H 1.112 0.01 2 610 50 52 LEU CA C 52.972 0.041 1 611 50 52 LEU CB C 42.346 0.001 1 612 50 52 LEU CG C 27.966 0.047 1 613 50 52 LEU CD1 C 24.83 0.118 2 614 50 52 LEU CD2 C 23.111 0.041 2 615 50 52 LEU N N 122.607 0.091 1 616 51 53 PRO HA H 4.469 0.035 1 617 51 53 PRO HB2 H 2.511 0.007 2 618 51 53 PRO HB3 H 1.866 0.019 2 619 51 53 PRO HG2 H 1.993 0.011 2 620 51 53 PRO HG3 H 2.01 0 2 621 51 53 PRO HD2 H 3.525 0.011 2 622 51 53 PRO HD3 H 3.877 0.034 2 623 51 53 PRO CA C 63.124 0.067 1 624 51 53 PRO CB C 32.643 0.106 1 625 51 53 PRO CG C 27.855 0.051 1 626 51 53 PRO CD C 50.852 0.104 1 627 52 54 PRO HA H 4.588 0.012 1 628 52 54 PRO HB2 H 2.261 0.031 2 629 52 54 PRO HB3 H 2.019 0.02 2 630 52 54 PRO HG2 H 1.797 0.032 2 631 52 54 PRO HG3 H 1.618 0.041 2 632 52 54 PRO HD2 H 3.627 0.036 2 633 52 54 PRO HD3 H 3.652 0.035 2 634 52 54 PRO C C 175.358 0 1 635 52 54 PRO CA C 62.587 0.041 1 636 52 54 PRO CB C 32.131 0.114 1 637 52 54 PRO CG C 27.375 0.096 1 638 52 54 PRO CD C 49.149 0 1 639 53 55 LEU H H 8.008 0.011 1 640 53 55 LEU HA H 4.629 0.013 1 641 53 55 LEU HB2 H 1.96 0.012 2 642 53 55 LEU HB3 H 1.8 0.017 2 643 53 55 LEU HG H 1.796 0.041 1 644 53 55 LEU HD1 H 0.984 0.015 2 645 53 55 LEU HD2 H 0.866 0.013 2 646 53 55 LEU C C 177.142 0 1 647 53 55 LEU CA C 53.729 0.146 1 648 53 55 LEU CB C 44.32 0.053 1 649 53 55 LEU CG C 26.57 0 1 650 53 55 LEU CD1 C 25.052 0.112 2 651 53 55 LEU CD2 C 24.814 0.058 2 652 53 55 LEU N N 122.799 0.105 1 653 54 56 ASP H H 8.628 0.015 1 654 54 56 ASP HA H 4.445 0.012 1 655 54 56 ASP HB2 H 2.851 0.018 2 656 54 56 ASP HB3 H 2.702 0.02 2 657 54 56 ASP C C 175.5 0 1 658 54 56 ASP CA C 54.76 0.008 1 659 54 56 ASP CB C 40.382 0.011 1 660 54 56 ASP N N 121.575 0.083 1 661 55 57 LYS H H 7.336 0.005 1 662 55 57 LYS HA H 4.477 0.016 1 663 55 57 LYS HB2 H 1.54 0.016 2 664 55 57 LYS HB3 H 1.549 0.009 2 665 55 57 LYS HG2 H 0.823 0.015 2 666 55 57 LYS HG3 H 1.12 0.006 2 667 55 57 LYS HD2 H 1.41 0.01 2 668 55 57 LYS HD3 H 1.292 0.019 2 669 55 57 LYS HE2 H 2.534 0.008 2 670 55 57 LYS HE3 H 2.531 0.008 2 671 55 57 LYS C C 174.443 0 1 672 55 57 LYS CA C 55.606 0.024 1 673 55 57 LYS CB C 34.784 0.029 1 674 55 57 LYS CG C 24.033 0.192 1 675 55 57 LYS CD C 29.201 0.026 1 676 55 57 LYS CE C 41.779 0.023 1 677 55 57 LYS N N 120.394 0.025 1 678 56 58 THR H H 8.047 0.012 1 679 56 58 THR HA H 4.776 0.01 1 680 56 58 THR HB H 4.246 0.011 1 681 56 58 THR HG2 H 1.277 0.017 1 682 56 58 THR C C 172.983 0 1 683 56 58 THR CA C 62.657 0.073 1 684 56 58 THR CB C 71.001 0.028 1 685 56 58 THR CG2 C 22.68 0.066 1 686 56 58 THR N N 114.418 0.047 1 687 57 59 LYS H H 7.498 0.01 1 688 57 59 LYS HA H 5.062 0.01 1 689 57 59 LYS HB2 H 1.603 0.007 2 690 57 59 LYS HB3 H 1.606 0.013 2 691 57 59 LYS HG2 H 1.269 0.028 2 692 57 59 LYS HG3 H 1.059 0.01 2 693 57 59 LYS HD2 H 1.713 0.015 2 694 57 59 LYS HD3 H 1.713 0.015 2 695 57 59 LYS HE2 H 2.81 0.017 2 696 57 59 LYS HE3 H 2.818 0.014 2 697 57 59 LYS C C 175.744 0 1 698 57 59 LYS CA C 55.362 0.056 1 699 57 59 LYS CB C 33.671 0.025 1 700 57 59 LYS CG C 24.9 0.105 1 701 57 59 LYS CD C 29.652 0 1 702 57 59 LYS CE C 41.05 0.061 1 703 57 59 LYS N N 120.799 0.06 1 704 58 60 PHE H H 9.825 0.008 1 705 58 60 PHE HA H 4.651 0.017 1 706 58 60 PHE HB2 H 2.906 0.011 2 707 58 60 PHE HB3 H 2.897 0.024 2 708 58 60 PHE HD1 H 7.308 0.016 1 709 58 60 PHE HD2 H 7.308 0.016 1 710 58 60 PHE HE1 H 7.083 0.015 1 711 58 60 PHE HE2 H 7.083 0.015 1 712 58 60 PHE C C 173.751 0 1 713 58 60 PHE CA C 56.636 0.017 1 714 58 60 PHE CB C 42.009 0.046 1 715 58 60 PHE CD1 C 132.698 0.224 1 716 58 60 PHE CD2 C 132.698 0.224 1 717 58 60 PHE CE1 C 130.565 0.439 1 718 58 60 PHE CE2 C 130.565 0.439 1 719 58 60 PHE N N 124.472 0.048 1 720 59 61 LEU H H 8.641 0.015 1 721 59 61 LEU HA H 4.941 0.013 1 722 59 61 LEU HB2 H 1.562 0.014 2 723 59 61 LEU HB3 H 1.013 0.019 2 724 59 61 LEU HG H 1.352 0.003 1 725 59 61 LEU HD1 H 0.641 0.021 2 726 59 61 LEU HD2 H 0.59 0.019 2 727 59 61 LEU C C 176.573 0 1 728 59 61 LEU CA C 53.343 0.032 1 729 59 61 LEU CB C 41.98 0.05 1 730 59 61 LEU CG C 27.268 0.04 1 731 59 61 LEU CD1 C 24.728 0.066 2 732 59 61 LEU CD2 C 24.747 0.041 2 733 59 61 LEU N N 124.403 0.05 1 734 60 62 VAL H H 8.631 0.007 1 735 60 62 VAL HA H 4.77 0.017 1 736 60 62 VAL HB H 1.869 0.023 1 737 60 62 VAL HG1 H 0.88 0.009 2 738 60 62 VAL HG2 H 0.576 0.011 2 739 60 62 VAL C C 176.573 0 1 740 60 62 VAL CA C 58.87 0.002 1 741 60 62 VAL CB C 34.299 0.113 1 742 60 62 VAL CG1 C 22.366 0.186 2 743 60 62 VAL CG2 C 21.136 0.139 2 744 60 62 VAL N N 122.58 0.073 1 745 61 63 PRO HA H 4.423 0.018 1 746 61 63 PRO HB2 H 1.47 0.027 2 747 61 63 PRO HB3 H 1.36 0.052 2 748 61 63 PRO HG2 H 1.924 0.031 2 749 61 63 PRO HG3 H 1.895 0.032 2 750 61 63 PRO HD2 H 4.077 0.014 2 751 61 63 PRO HD3 H 3.575 0.009 2 752 61 63 PRO C C 177.586 0 1 753 61 63 PRO CA C 64.084 0.068 1 754 61 63 PRO CB C 32.62 0 1 755 61 63 PRO CG C 29.165 0.088 1 756 61 63 PRO CD C 51.417 0.065 1 757 62 64 GLN H H 8.036 0.014 1 758 62 64 GLN HA H 3.843 0.018 1 759 62 64 GLN HB2 H 1.999 0.023 2 760 62 64 GLN HB3 H 2.006 0.023 2 761 62 64 GLN HG2 H 2.498 0.015 2 762 62 64 GLN HG3 H 2.482 0.032 2 763 62 64 GLN HE21 H 6.823 0.002 1 764 62 64 GLN HE22 H 7.483 0.003 1 765 62 64 GLN C C 177.586 0 1 766 62 64 GLN CA C 58.51 0 1 767 62 64 GLN CB C 28.135 0.03 1 768 62 64 GLN CG C 32.239 0.019 1 769 62 64 GLN N N 120.356 0.077 1 770 62 64 GLN NE2 N 110.638 0.035 1 771 63 65 GLU H H 9.191 0.007 1 772 63 65 GLU HA H 4.351 0.013 1 773 63 65 GLU HB2 H 2.106 0.023 2 774 63 65 GLU HB3 H 2.088 0.02 2 775 63 65 GLU HG2 H 2.565 0.032 2 776 63 65 GLU HG3 H 2.334 0.025 2 777 63 65 GLU C C 177.177 0 1 778 63 65 GLU CA C 56.862 0.093 1 779 63 65 GLU CB C 28.75 0.007 1 780 63 65 GLU CG C 36.132 0.116 1 781 63 65 GLU N N 116.058 0.029 1 782 64 66 LEU H H 7.421 0.011 1 783 64 66 LEU HA H 4.288 0.025 1 784 64 66 LEU HB2 H 1.625 0.021 2 785 64 66 LEU HB3 H 1.599 0.021 2 786 64 66 LEU HG H 1.974 0.013 1 787 64 66 LEU HD1 H 0.877 0.021 2 788 64 66 LEU HD2 H 0.916 0.026 2 789 64 66 LEU C C 176.877 0 1 790 64 66 LEU CA C 55.688 0.126 1 791 64 66 LEU CB C 42.816 0.059 1 792 64 66 LEU CG C 27.096 0.126 1 793 64 66 LEU CD1 C 24.812 0.049 2 794 64 66 LEU CD2 C 25.631 0.078 2 795 64 66 LEU N N 122.162 0.053 1 796 65 67 THR H H 8.557 0.006 1 797 65 67 THR HA H 5.074 0.014 1 798 65 67 THR HB H 4.617 0.015 1 799 65 67 THR HG1 H 5.559 0.004 1 800 65 67 THR HG2 H 1.286 0.018 1 801 65 67 THR C C 177.057 0 1 802 65 67 THR CA C 60.162 0.029 1 803 65 67 THR CB C 72.101 0.013 1 804 65 67 THR CG2 C 22.06 0.079 1 805 65 67 THR N N 112.124 0.066 1 806 66 68 MET H H 8.549 0.011 1 807 66 68 MET HA H 4.588 0.012 1 808 66 68 MET HB2 H 2.09 0.013 2 809 66 68 MET HB3 H 2.107 0.018 2 810 66 68 MET HG2 H 2.464 0.026 2 811 66 68 MET HG3 H 2.769 0.022 2 812 66 68 MET HE H 1.981 0.014 1 813 66 68 MET C C 179.046 0 1 814 66 68 MET CA C 57.484 0.069 1 815 66 68 MET CB C 31.933 0.05 1 816 66 68 MET CG C 33.201 0.037 1 817 66 68 MET CE C 17.502 0.012 1 818 66 68 MET N N 120.725 0.071 1 819 67 69 THR H H 8.191 0.009 1 820 67 69 THR HA H 3.916 0.014 1 821 67 69 THR HB H 4.077 0.007 1 822 67 69 THR HG2 H 1.226 0.018 1 823 67 69 THR C C 176.77 0 1 824 67 69 THR CA C 67.114 0.052 1 825 67 69 THR CB C 69.09 0.072 1 826 67 69 THR CG2 C 21.622 0.034 1 827 67 69 THR N N 115.44 0.062 1 828 68 70 GLN H H 7.632 0.008 1 829 68 70 GLN HA H 4.145 0.026 1 830 68 70 GLN HB2 H 2.06 0.02 2 831 68 70 GLN HB3 H 2.035 0.037 2 832 68 70 GLN HG2 H 2.45 0.036 2 833 68 70 GLN HG3 H 2.439 0.028 2 834 68 70 GLN HE21 H 7.57 0.004 1 835 68 70 GLN HE22 H 6.837 0.02 1 836 68 70 GLN C C 179.625 0 1 837 68 70 GLN CA C 58.817 0.084 1 838 68 70 GLN CB C 28.785 0.167 1 839 68 70 GLN CG C 34.927 0.1 1 840 68 70 GLN N N 121.722 0.065 1 841 68 70 GLN NE2 N 111.752 0.155 1 842 69 71 PHE H H 9.012 0.004 1 843 69 71 PHE HA H 4.454 0.024 1 844 69 71 PHE HB2 H 3.194 0.026 2 845 69 71 PHE HB3 H 3.22 0.023 2 846 69 71 PHE HD1 H 6.969 0.021 1 847 69 71 PHE HD2 H 6.969 0.021 1 848 69 71 PHE HE1 H 6.961 0.023 1 849 69 71 PHE HE2 H 6.961 0.023 1 850 69 71 PHE C C 176.829 0 1 851 69 71 PHE CA C 59.888 0.02 1 852 69 71 PHE CB C 38.36 0.009 1 853 69 71 PHE CD1 C 131.128 0.192 1 854 69 71 PHE CD2 C 131.128 0.192 1 855 69 71 PHE CE1 C 130.985 0.137 1 856 69 71 PHE CE2 C 130.985 0.137 1 857 69 71 PHE N N 122.751 0.021 1 858 70 72 LEU H H 8.756 0.01 1 859 70 72 LEU HA H 3.607 0.019 1 860 70 72 LEU HB2 H 1.718 0.018 2 861 70 72 LEU HB3 H 1.711 0.019 2 862 70 72 LEU HG H 1.588 0.006 1 863 70 72 LEU HD1 H 0.799 0.016 2 864 70 72 LEU HD2 H 0.777 0.009 2 865 70 72 LEU C C 178.577 0 1 866 70 72 LEU CA C 59.087 0.076 1 867 70 72 LEU CB C 41.656 0.119 1 868 70 72 LEU CG C 27.503 0.042 1 869 70 72 LEU CD1 C 25.874 0.04 2 870 70 72 LEU CD2 C 25.179 0.064 2 871 70 72 LEU N N 119.956 0.049 1 872 71 73 SER H H 7.259 0.009 1 873 71 73 SER HA H 4.028 0.029 1 874 71 73 SER HB2 H 4.004 0 2 875 71 73 SER HB3 H 4.02 0.021 2 876 71 73 SER C C 177.001 0 1 877 71 73 SER CA C 62.699 0.019 1 878 71 73 SER CB C 62.954 0.001 1 879 71 73 SER N N 112.049 0.06 1 880 72 74 ILE H H 7.463 0.016 1 881 72 74 ILE HA H 3.684 0.019 1 882 72 74 ILE HB H 2.079 0.015 1 883 72 74 ILE HG12 H 1.209 0.04 2 884 72 74 ILE HG13 H 1.188 0.038 2 885 72 74 ILE HG2 H 0.938 0.024 1 886 72 74 ILE HD1 H 1.001 0.021 1 887 72 74 ILE C C 179.014 0 1 888 72 74 ILE CA C 65.283 0 1 889 72 74 ILE CB C 38.032 0.095 1 890 72 74 ILE CG1 C 29.207 0.037 1 891 72 74 ILE CG2 C 16.661 0.013 1 892 72 74 ILE CD1 C 14.103 0.045 1 893 72 74 ILE N N 124.048 0.025 1 894 73 75 ILE H H 7.679 0.015 1 895 73 75 ILE HA H 3.264 0.028 1 896 73 75 ILE HB H 1.535 0.026 1 897 73 75 ILE HG12 H 0.414 0.027 2 898 73 75 ILE HG13 H 0.134 0.015 2 899 73 75 ILE HG2 H 0.397 0.019 1 900 73 75 ILE HD1 H -0.147 0.009 1 901 73 75 ILE C C 177.824 0 1 902 73 75 ILE CA C 64.357 0.054 1 903 73 75 ILE CB C 36.687 0.086 1 904 73 75 ILE CG1 C 26.986 0.069 1 905 73 75 ILE CG2 C 18.147 0.034 1 906 73 75 ILE CD1 C 12.13 0.028 1 907 73 75 ILE N N 120.78 0.076 1 908 74 76 ARG H H 8.307 0.009 1 909 74 76 ARG HA H 3.378 0.013 1 910 74 76 ARG HB2 H 1.618 0.016 2 911 74 76 ARG HB3 H 1.608 0.02 2 912 74 76 ARG HG2 H 1.383 0.01 2 913 74 76 ARG HG3 H 1.106 0.019 2 914 74 76 ARG HD2 H 2.974 0.02 2 915 74 76 ARG HD3 H 2.982 0.021 2 916 74 76 ARG HE H 7.191 0.005 1 917 74 76 ARG C C 178.834 0 1 918 74 76 ARG CA C 59.753 0.05 1 919 74 76 ARG CB C 30.168 0.006 1 920 74 76 ARG CG C 28.229 0.011 1 921 74 76 ARG CD C 43.25 0.057 1 922 74 76 ARG N N 117.67 0.079 1 923 74 76 ARG NE N 83.312 0.091 1 924 75 77 SER H H 7.677 0.011 1 925 75 77 SER HA H 4.29 0.006 1 926 75 77 SER HB2 H 4.013 0.008 2 927 75 77 SER HB3 H 4.02 0.006 2 928 75 77 SER C C 175.923 0 1 929 75 77 SER CA C 61.085 0.066 1 930 75 77 SER CB C 62.941 0.041 1 931 75 77 SER N N 112.515 0.065 1 932 76 78 ARG H H 7.667 0.01 1 933 76 78 ARG HA H 4.296 0.019 1 934 76 78 ARG HB2 H 1.968 0.021 2 935 76 78 ARG HB3 H 1.855 0.029 2 936 76 78 ARG HG2 H 1.828 0.017 2 937 76 78 ARG HG3 H 1.704 0.035 2 938 76 78 ARG HD2 H 3.293 0.017 2 939 76 78 ARG HD3 H 3.28 0.002 2 940 76 78 ARG HE H 7.075 0 1 941 76 78 ARG C C 176.548 0 1 942 76 78 ARG CA C 56.856 0.023 1 943 76 78 ARG CB C 30.709 0.044 1 944 76 78 ARG CG C 27.357 0.068 1 945 76 78 ARG CD C 42.577 0.016 1 946 76 78 ARG N N 120.841 0.019 1 947 77 79 MET H H 7.613 0.023 1 948 77 79 MET HA H 4.335 0.016 1 949 77 79 MET HB2 H 1.95 0.015 2 950 77 79 MET HB3 H 1.783 0.03 2 951 77 79 MET HG2 H 2.239 0.003 2 952 77 79 MET HG3 H 2.231 0.027 2 953 77 79 MET HE H 1.405 0.009 1 954 77 79 MET C C 175.201 0 1 955 77 79 MET CA C 55.762 0.052 1 956 77 79 MET CB C 34.683 0.002 1 957 77 79 MET CG C 33.122 0 1 958 77 79 MET CE C 17.534 0.023 1 959 77 79 MET N N 117.899 0.106 1 960 78 80 VAL H H 8.029 0.014 1 961 78 80 VAL HA H 3.785 0.013 1 962 78 80 VAL HB H 2.256 0.006 1 963 78 80 VAL HG1 H 0.935 0.01 2 964 78 80 VAL HG2 H 0.892 0.014 2 965 78 80 VAL C C 175.226 0 1 966 78 80 VAL CA C 62.971 0.008 1 967 78 80 VAL CB C 30.45 0.003 1 968 78 80 VAL CG1 C 22.151 0.09 2 969 78 80 VAL CG2 C 20.686 0.002 2 970 78 80 VAL N N 119.265 0.067 1 971 79 81 LEU H H 7.622 0.006 1 972 79 81 LEU HA H 4.522 0.009 1 973 79 81 LEU HB2 H 1.499 0.017 2 974 79 81 LEU HB3 H 1.422 0.025 2 975 79 81 LEU HG H 1.509 0.025 1 976 79 81 LEU HD1 H 0.778 0.023 2 977 79 81 LEU HD2 H 0.821 0.009 2 978 79 81 LEU C C 177.395 0 1 979 79 81 LEU CA C 53.698 0.028 1 980 79 81 LEU CB C 44.173 0.014 1 981 79 81 LEU CG C 23.801 0.009 1 982 79 81 LEU CD1 C 25.676 0.025 2 983 79 81 LEU CD2 C 23.798 0.017 2 984 79 81 LEU N N 121.827 0.03 1 985 80 82 ARG H H 8.903 0.007 1 986 80 82 ARG HA H 4.284 0.022 1 987 80 82 ARG HB2 H 1.76 0.021 2 988 80 82 ARG HB3 H 1.755 0.04 2 989 80 82 ARG HG2 H 1.745 0.007 2 990 80 82 ARG HG3 H 1.728 0.024 2 991 80 82 ARG HD2 H 3.18 0.007 2 992 80 82 ARG HD3 H 3.175 0.008 2 993 80 82 ARG HE H 7.248 0.026 1 994 80 82 ARG C C 177.493 0 1 995 80 82 ARG CA C 56.564 0.002 1 996 80 82 ARG CB C 30.764 0.036 1 997 80 82 ARG CG C 27.586 0.113 1 998 80 82 ARG CD C 43.432 0.044 1 999 80 82 ARG N N 122.33 0.053 1 1000 80 82 ARG NE N 84.543 0.153 1 1001 81 83 ALA H H 8.602 0.011 1 1002 81 83 ALA HA H 4.197 0.014 1 1003 81 83 ALA HB H 1.454 0.01 1 1004 81 83 ALA C C 178.089 0 1 1005 81 83 ALA CA C 53.921 0.001 1 1006 81 83 ALA CB C 19.102 0.097 1 1007 81 83 ALA N N 124.531 0.046 1 1008 82 84 THR H H 7.557 0.008 1 1009 82 84 THR HA H 4.24 0.019 1 1010 82 84 THR HB H 4.431 0.001 1 1011 82 84 THR HG2 H 1.2 0.01 1 1012 82 84 THR C C 174.872 0 1 1013 82 84 THR CA C 61.31 0.029 1 1014 82 84 THR CB C 68.999 0.004 1 1015 82 84 THR CG2 C 21.73 0.044 1 1016 82 84 THR N N 106.115 0.059 1 1017 83 85 GLU H H 7.839 0.01 1 1018 83 85 GLU HA H 4.311 0.011 1 1019 83 85 GLU HB2 H 2.102 0.009 2 1020 83 85 GLU HB3 H 2.092 0.014 2 1021 83 85 GLU HG2 H 2.362 0.006 2 1022 83 85 GLU HG3 H 2.368 0.011 2 1023 83 85 GLU C C 175.85 0 1 1024 83 85 GLU CA C 56.602 0.047 1 1025 83 85 GLU CB C 30.463 0.013 1 1026 83 85 GLU CG C 36.872 0.047 1 1027 83 85 GLU N N 122.74 0.05 1 1028 84 86 ALA H H 8.519 0.013 1 1029 84 86 ALA HA H 4.194 0.012 1 1030 84 86 ALA HB H 1.405 0.012 1 1031 84 86 ALA C C 175.784 0 1 1032 84 86 ALA CA C 52.354 0.022 1 1033 84 86 ALA CB C 19.783 0.031 1 1034 84 86 ALA N N 127.064 0.067 1 1035 85 87 PHE H H 7.392 0.013 1 1036 85 87 PHE HA H 4.611 0.022 1 1037 85 87 PHE HB2 H 2.826 0.024 2 1038 85 87 PHE HB3 H 2.824 0.007 2 1039 85 87 PHE HD1 H 6.946 0.018 1 1040 85 87 PHE HD2 H 6.946 0.018 1 1041 85 87 PHE HE1 H 6.797 0.019 1 1042 85 87 PHE HE2 H 6.797 0.019 1 1043 85 87 PHE C C 172.577 0 1 1044 85 87 PHE CA C 57.889 0.018 1 1045 85 87 PHE CB C 42.154 0.064 1 1046 85 87 PHE CD1 C 131.276 0.295 1 1047 85 87 PHE CD2 C 131.276 0.295 1 1048 85 87 PHE CE1 C 131.25 0 1 1049 85 87 PHE CE2 C 131.25 0 1 1050 85 87 PHE N N 118.19 0.035 1 1051 86 88 TYR H H 8.775 0.01 1 1052 86 88 TYR HA H 4.646 0.017 1 1053 86 88 TYR HB2 H 2.853 0.017 2 1054 86 88 TYR HB3 H 2.837 0.024 2 1055 86 88 TYR HD1 H 6.87 0.032 1 1056 86 88 TYR HD2 H 6.87 0.032 1 1057 86 88 TYR HE1 H 6.658 0.018 1 1058 86 88 TYR HE2 H 6.658 0.018 1 1059 86 88 TYR C C 174.006 0 1 1060 86 88 TYR CA C 56.697 0.091 1 1061 86 88 TYR CB C 40.946 0 1 1062 86 88 TYR CD1 C 133.134 0.243 1 1063 86 88 TYR CD2 C 133.134 0.243 1 1064 86 88 TYR CE1 C 117.786 0.196 1 1065 86 88 TYR CE2 C 117.786 0.196 1 1066 86 88 TYR N N 123.354 0.087 1 1067 87 89 LEU H H 8.451 0.006 1 1068 87 89 LEU HA H 5.258 0.01 1 1069 87 89 LEU HB2 H 1.547 0.011 2 1070 87 89 LEU HB3 H 1.554 0.022 2 1071 87 89 LEU HG H 1.579 0.018 1 1072 87 89 LEU HD1 H 0.89 0.003 2 1073 87 89 LEU HD2 H 0.9 0.015 2 1074 87 89 LEU C C 175.336 0 1 1075 87 89 LEU CA C 53.118 0.062 1 1076 87 89 LEU CB C 45.151 0.067 1 1077 87 89 LEU CG C 27.419 0.079 1 1078 87 89 LEU CD1 C 24.805 0.022 2 1079 87 89 LEU CD2 C 25.692 0.051 2 1080 87 89 LEU N N 121.115 0.046 1 1081 88 90 LEU H H 9.193 0.008 1 1082 88 90 LEU HA H 4.805 0.017 1 1083 88 90 LEU HB2 H 1.781 0.029 2 1084 88 90 LEU HB3 H 0.978 0.031 2 1085 88 90 LEU HG H 1.264 0.02 1 1086 88 90 LEU HD1 H 0.445 0.017 2 1087 88 90 LEU HD2 H 0.453 0.009 2 1088 88 90 LEU C C 177.107 0 1 1089 88 90 LEU CA C 53.858 0.067 1 1090 88 90 LEU CB C 43.739 0.023 1 1091 88 90 LEU CG C 27.788 0.026 1 1092 88 90 LEU CD1 C 24.488 0.034 2 1093 88 90 LEU CD2 C 25.123 0.043 2 1094 88 90 LEU N N 123.332 0.089 1 1095 89 91 VAL H H 8.771 0.01 1 1096 89 91 VAL HA H 4.516 0.029 1 1097 89 91 VAL HB H 1.64 0.02 1 1098 89 91 VAL HG1 H 0.703 0.026 2 1099 89 91 VAL HG2 H 0.642 0.021 2 1100 89 91 VAL C C 176.609 0 1 1101 89 91 VAL CA C 61.304 0.03 1 1102 89 91 VAL CB C 33.39 0.044 1 1103 89 91 VAL CG1 C 21.253 0.044 2 1104 89 91 VAL CG2 C 21.577 0.07 2 1105 89 91 VAL N N 120.572 0.067 1 1106 90 92 ASN H H 9.555 0.008 1 1107 90 92 ASN HA H 4.435 0.019 1 1108 90 92 ASN HB2 H 3.016 0.01 2 1109 90 92 ASN HB3 H 3.28 0.013 2 1110 90 92 ASN HD21 H 7.774 0.002 1 1111 90 92 ASN HD22 H 7.213 0.012 1 1112 90 92 ASN C C 174.857 0 1 1113 90 92 ASN CA C 54.738 0.063 1 1114 90 92 ASN CB C 37.455 0.14 1 1115 90 92 ASN CG C 177.97 0 1 1116 90 92 ASN N N 126.175 0.051 1 1117 90 92 ASN ND2 N 112.07 0.063 1 1118 91 93 ASN H H 8.738 0.014 1 1119 91 93 ASN HA H 4.204 0.012 1 1120 91 93 ASN HB2 H 3.17 0.018 2 1121 91 93 ASN HB3 H 2.954 0.008 2 1122 91 93 ASN HD21 H 7.543 0.011 1 1123 91 93 ASN HD22 H 6.832 0.004 1 1124 91 93 ASN C C 173.997 0 1 1125 91 93 ASN CA C 54.981 0.042 1 1126 91 93 ASN CB C 38.343 0.054 1 1127 91 93 ASN N N 109.89 0.092 1 1128 91 93 ASN ND2 N 112.755 0.055 1 1129 92 94 LYS H H 7.909 0.004 1 1130 92 94 LYS HA H 4.649 0.012 1 1131 92 94 LYS HB2 H 1.895 0.012 2 1132 92 94 LYS HB3 H 1.904 0.009 2 1133 92 94 LYS HG2 H 1.515 0.01 2 1134 92 94 LYS HG3 H 1.516 0.015 2 1135 92 94 LYS HD2 H 1.768 0.007 2 1136 92 94 LYS HD3 H 1.749 0.032 2 1137 92 94 LYS HE2 H 3.085 0.003 2 1138 92 94 LYS HE3 H 3.065 0.034 2 1139 92 94 LYS C C 175.311 0 1 1140 92 94 LYS CA C 55.973 0.011 1 1141 92 94 LYS CB C 35.43 0.107 1 1142 92 94 LYS CG C 24.426 0.043 1 1143 92 94 LYS CD C 29.098 0.08 1 1144 92 94 LYS CE C 42.091 0.016 1 1145 92 94 LYS N N 117.982 0.039 1 1146 93 95 SER H H 8.455 0.012 1 1147 93 95 SER HA H 4.673 0.013 1 1148 93 95 SER HB2 H 3.747 0.015 2 1149 93 95 SER HB3 H 3.75 0.021 2 1150 93 95 SER C C 174.395 0 1 1151 93 95 SER CA C 58.406 0.078 1 1152 93 95 SER CB C 63.812 0.001 1 1153 93 95 SER N N 117.108 0.069 1 1154 94 96 LEU H H 8.672 0.004 1 1155 94 96 LEU HA H 4.496 0.025 1 1156 94 96 LEU HB2 H 1.618 0.019 2 1157 94 96 LEU HB3 H 1.611 0.02 2 1158 94 96 LEU HG H 1.627 0.013 1 1159 94 96 LEU HD1 H 0.896 0.023 2 1160 94 96 LEU HD2 H 0.803 0.013 2 1161 94 96 LEU C C 177.624 0 1 1162 94 96 LEU CA C 54.716 0.01 1 1163 94 96 LEU CB C 41.882 0.041 1 1164 94 96 LEU CG C 27.227 0.076 1 1165 94 96 LEU CD1 C 25.805 0.056 2 1166 94 96 LEU CD2 C 23.857 0.047 2 1167 94 96 LEU N N 125.878 0.038 1 1168 95 97 VAL H H 8.332 0.002 1 1169 95 97 VAL HA H 4.106 0.021 1 1170 95 97 VAL HB H 2.108 0.017 1 1171 95 97 VAL HG1 H 0.93 0.008 2 1172 95 97 VAL HG2 H 0.894 0.015 2 1173 95 97 VAL C C 176.012 0 1 1174 95 97 VAL CA C 62.319 0.068 1 1175 95 97 VAL CB C 33.061 0.007 1 1176 95 97 VAL CG1 C 20.532 0.082 2 1177 95 97 VAL CG2 C 21.18 0.068 2 1178 95 97 VAL N N 120.207 0.061 1 1179 96 98 SER H H 8.155 0.019 1 1180 96 98 SER HA H 4.59 0.006 1 1181 96 98 SER HB2 H 3.98 0.025 2 1182 96 98 SER HB3 H 3.883 0.027 2 1183 96 98 SER C C 175.991 0 1 1184 96 98 SER CA C 57.031 0.009 1 1185 96 98 SER CB C 63.561 0.023 1 1186 96 98 SER N N 115.383 0.068 1 1187 97 99 MET H H 8.821 0.016 1 1188 97 99 MET HA H 4.645 0.011 1 1189 97 99 MET HB2 H 2.295 0.023 2 1190 97 99 MET HB3 H 2.056 0.026 2 1191 97 99 MET HG2 H 2.904 0.011 2 1192 97 99 MET HG3 H 2.642 0.012 2 1193 97 99 MET HE H 2.092 0.01 1 1194 97 99 MET C C 176.435 0 1 1195 97 99 MET CA C 55.494 0.068 1 1196 97 99 MET CB C 31.107 0 1 1197 97 99 MET CG C 33.04 0.076 1 1198 97 99 MET CE C 17.685 0.012 1 1199 97 99 MET N N 124.856 0.083 1 1200 98 100 SER H H 8.089 0.006 1 1201 98 100 SER HA H 4.594 0.011 1 1202 98 100 SER HB2 H 3.984 0.027 2 1203 98 100 SER HB3 H 3.888 0.02 2 1204 98 100 SER C C 174.112 0 1 1205 98 100 SER CA C 57.884 0.057 1 1206 98 100 SER CB C 63.567 0.024 1 1207 98 100 SER N N 112.428 0.054 1 1208 99 101 ALA H H 7.196 0.008 1 1209 99 101 ALA HA H 4.39 0.02 1 1210 99 101 ALA HB H 1.5 0.017 1 1211 99 101 ALA C C 176.949 0 1 1212 99 101 ALA CA C 52.518 0.08 1 1213 99 101 ALA CB C 19.745 0.009 1 1214 99 101 ALA N N 124.958 0.022 1 1215 100 102 THR H H 8.367 0.012 1 1216 100 102 THR HA H 4.949 0.022 1 1217 100 102 THR HB H 4.722 0.013 1 1218 100 102 THR HG2 H 1.286 0.01 1 1219 100 102 THR C C 176.739 0 1 1220 100 102 THR CA C 60.088 0.064 1 1221 100 102 THR CB C 71.551 0.004 1 1222 100 102 THR CG2 C 22.091 0.068 1 1223 100 102 THR N N 109.808 0.041 1 1224 101 103 MET H H 8.87 0.009 1 1225 101 103 MET HA H 4.354 0.038 1 1226 101 103 MET HB2 H 2.087 0.03 2 1227 101 103 MET HB3 H 2.004 0.053 2 1228 101 103 MET HG2 H 2.364 0.037 2 1229 101 103 MET HG3 H 2.351 0.043 2 1230 101 103 MET HE H 1.337 0.01 1 1231 101 103 MET C C 179.144 0 1 1232 101 103 MET CA C 56.022 0.169 1 1233 101 103 MET CB C 30.209 0.01 1 1234 101 103 MET CG C 34.022 0.08 1 1235 101 103 MET CE C 16.149 0.013 1 1236 101 103 MET N N 120.18 0.083 1 1237 102 104 ALA H H 8.621 0.009 1 1238 102 104 ALA HA H 4.034 0.023 1 1239 102 104 ALA HB H 1.446 0.013 1 1240 102 104 ALA C C 180.621 0 1 1241 102 104 ALA CA C 55.457 0.026 1 1242 102 104 ALA CB C 18.712 0.095 1 1243 102 104 ALA N N 121.708 0.175 1 1244 103 105 GLU H H 7.602 0.008 1 1245 103 105 GLU HA H 3.823 0.013 1 1246 103 105 GLU HB2 H 2.504 0.029 2 1247 103 105 GLU HB3 H 2.505 0.022 2 1248 103 105 GLU HG2 H 2.378 0.006 2 1249 103 105 GLU HG3 H 2.289 0.031 2 1250 103 105 GLU C C 178.111 0 1 1251 103 105 GLU CA C 59.454 0.018 1 1252 103 105 GLU CB C 29.593 0.112 1 1253 103 105 GLU CG C 37.435 0.03 1 1254 103 105 GLU N N 120.462 0.07 1 1255 104 106 ILE H H 8.33 0.006 1 1256 104 106 ILE HA H 4.117 0.015 1 1257 104 106 ILE HB H 2.278 0.031 1 1258 104 106 ILE HG12 H 0.868 0.023 2 1259 104 106 ILE HG13 H 0.911 0.033 2 1260 104 106 ILE HG2 H 0.948 0.022 1 1261 104 106 ILE HD1 H 0.878 0.011 1 1262 104 106 ILE C C 178.259 0 1 1263 104 106 ILE CA C 61.949 0.028 1 1264 104 106 ILE CB C 37.43 0.022 1 1265 104 106 ILE CG1 C 27.82 0.084 1 1266 104 106 ILE CG2 C 18.132 0.029 1 1267 104 106 ILE CD1 C 10.558 0.064 1 1268 104 106 ILE N N 120.058 0.109 1 1269 105 107 TYR H H 8.95 0.006 1 1270 105 107 TYR HA H 3.951 0.013 1 1271 105 107 TYR HB2 H 3.107 0.014 2 1272 105 107 TYR HB3 H 3.091 0.021 2 1273 105 107 TYR HD1 H 7.013 0.032 1 1274 105 107 TYR HD2 H 7.013 0.032 1 1275 105 107 TYR HE1 H 6.926 0.033 1 1276 105 107 TYR HE2 H 6.926 0.033 1 1277 105 107 TYR C C 176.64 0 1 1278 105 107 TYR CA C 62.036 0.036 1 1279 105 107 TYR CB C 39.197 0.089 1 1280 105 107 TYR CD1 C 133.206 0.375 1 1281 105 107 TYR CD2 C 133.206 0.375 1 1282 105 107 TYR CE1 C 117.812 0.164 1 1283 105 107 TYR CE2 C 117.812 0.164 1 1284 105 107 TYR N N 121.159 0.043 1 1285 106 108 ARG H H 7.634 0.008 1 1286 106 108 ARG HA H 3.811 0.018 1 1287 106 108 ARG HB2 H 2.139 0.022 2 1288 106 108 ARG HB3 H 1.917 0.024 2 1289 106 108 ARG HG2 H 1.794 0.028 2 1290 106 108 ARG HG3 H 1.492 0.019 2 1291 106 108 ARG HD2 H 3.299 0.017 2 1292 106 108 ARG HD3 H 3.143 0.028 2 1293 106 108 ARG HE H 7.523 0.008 1 1294 106 108 ARG C C 178.333 0 1 1295 106 108 ARG CA C 58.955 0.017 1 1296 106 108 ARG CB C 30.454 0.159 1 1297 106 108 ARG CG C 25.952 0.061 1 1298 106 108 ARG CD C 43.619 0.117 1 1299 106 108 ARG N N 116.111 0.072 1 1300 106 108 ARG NE N 86.219 0.026 1 1301 107 109 ASP H H 7.545 0.008 1 1302 107 109 ASP HA H 4.523 0.013 1 1303 107 109 ASP HB2 H 2.339 0.021 2 1304 107 109 ASP HB3 H 1.901 0.026 2 1305 107 109 ASP C C 178.135 0 1 1306 107 109 ASP CA C 55.985 0.065 1 1307 107 109 ASP CB C 41.78 0.028 1 1308 107 109 ASP N N 114.594 0.054 1 1309 108 110 TYR H H 8.522 0.007 1 1310 108 110 TYR HA H 4.915 0.023 1 1311 108 110 TYR HB2 H 3.403 0.022 2 1312 108 110 TYR HB3 H 2.818 0.019 2 1313 108 110 TYR HD1 H 7.413 0.013 1 1314 108 110 TYR HD2 H 7.413 0.013 1 1315 108 110 TYR HE1 H 6.902 0.013 1 1316 108 110 TYR HE2 H 6.902 0.013 1 1317 108 110 TYR C C 175.946 0 1 1318 108 110 TYR CA C 58.262 0.022 1 1319 108 110 TYR CB C 39.63 0.027 1 1320 108 110 TYR CD1 C 133.853 0.207 1 1321 108 110 TYR CD2 C 133.853 0.207 1 1322 108 110 TYR CE1 C 117.96 0.141 1 1323 108 110 TYR CE2 C 117.96 0.141 1 1324 108 110 TYR N N 114.982 0.029 1 1325 109 111 LYS H H 7.606 0.007 1 1326 109 111 LYS HA H 4.107 0.016 1 1327 109 111 LYS HB2 H 1.381 0.039 2 1328 109 111 LYS HB3 H 1.366 0.032 2 1329 109 111 LYS HG2 H 1.028 0.03 2 1330 109 111 LYS HG3 H 1.338 0.013 2 1331 109 111 LYS HD2 H 0.677 0.013 2 1332 109 111 LYS HD3 H 1.181 0.01 2 1333 109 111 LYS HE2 H 2.71 0.011 2 1334 109 111 LYS HE3 H 2.704 0.003 2 1335 109 111 LYS C C 175.148 0 1 1336 109 111 LYS CA C 57.855 0.018 1 1337 109 111 LYS CB C 31.803 0.053 1 1338 109 111 LYS CG C 22.376 0.04 1 1339 109 111 LYS CD C 28.734 0.02 1 1340 109 111 LYS CE C 41.586 0.022 1 1341 109 111 LYS N N 119.516 0.065 1 1342 110 112 ASP H H 9.234 0.015 1 1343 110 112 ASP HA H 4.779 0.015 1 1344 110 112 ASP HB2 H 3.146 0.025 2 1345 110 112 ASP HB3 H 3.785 0.025 2 1346 110 112 ASP C C 177.423 0 1 1347 110 112 ASP CA C 53.803 0.001 1 1348 110 112 ASP CB C 43.447 0.122 1 1349 110 112 ASP N N 124.955 0.058 1 1350 111 113 GLU H H 8.849 0.002 1 1351 111 113 GLU HA H 4.155 0.008 1 1352 111 113 GLU HB2 H 2.117 0.021 2 1353 111 113 GLU HB3 H 2.104 0.02 2 1354 111 113 GLU HG2 H 2.238 0.016 2 1355 111 113 GLU HG3 H 2.245 0.015 2 1356 111 113 GLU C C 177.58 0 1 1357 111 113 GLU CA C 58.912 0.043 1 1358 111 113 GLU CB C 29.623 0.1 1 1359 111 113 GLU CG C 36.333 0 1 1360 111 113 GLU N N 125.2 0.035 1 1361 112 114 ASP H H 9.956 0.008 1 1362 112 114 ASP HA H 4.335 0.013 1 1363 112 114 ASP HB2 H 3.104 0.022 2 1364 112 114 ASP HB3 H 2.722 0.024 2 1365 112 114 ASP C C 175.758 0 1 1366 112 114 ASP CA C 54.68 0.082 1 1367 112 114 ASP CB C 40.301 0.107 1 1368 112 114 ASP N N 119.94 0.033 1 1369 113 115 GLY H H 7.961 0.007 1 1370 113 115 GLY HA2 H 4.547 0.019 2 1371 113 115 GLY HA3 H 4.554 0.02 2 1372 113 115 GLY C C 175.187 0 1 1373 113 115 GLY CA C 45.139 0.026 1 1374 113 115 GLY N N 105.878 0.049 1 1375 114 116 PHE H H 9.47 0.013 1 1376 114 116 PHE HA H 4.891 0.013 1 1377 114 116 PHE HB2 H 2.163 0.025 2 1378 114 116 PHE HB3 H 3.427 0.031 2 1379 114 116 PHE HD1 H 7.121 0.024 1 1380 114 116 PHE HD2 H 7.121 0.024 1 1381 114 116 PHE HE1 H 7.099 0.025 1 1382 114 116 PHE HE2 H 7.099 0.025 1 1383 114 116 PHE C C 176.094 0 1 1384 114 116 PHE CA C 59.459 0.005 1 1385 114 116 PHE CB C 39.727 0 1 1386 114 116 PHE CD1 C 132.909 0.14 1 1387 114 116 PHE CD2 C 132.909 0.14 1 1388 114 116 PHE CE1 C 130.844 0.336 1 1389 114 116 PHE CE2 C 130.844 0.336 1 1390 114 116 PHE N N 122.48 0.071 1 1391 115 117 VAL H H 7.896 0.008 1 1392 115 117 VAL HA H 4.822 0.017 1 1393 115 117 VAL HB H 2.021 0.021 1 1394 115 117 VAL HG1 H 1.049 0.029 2 1395 115 117 VAL HG2 H 1.005 0.009 2 1396 115 117 VAL C C 172.77 0 1 1397 115 117 VAL CA C 60.954 0.048 1 1398 115 117 VAL CB C 34.479 0.096 1 1399 115 117 VAL CG1 C 22.998 0.04 2 1400 115 117 VAL CG2 C 21.828 0.067 2 1401 115 117 VAL N N 116.442 0.065 1 1402 116 118 TYR H H 9.33 0.01 1 1403 116 118 TYR HA H 5.08 0.027 1 1404 116 118 TYR HB2 H 2.867 0.016 2 1405 116 118 TYR HB3 H 2.867 0.017 2 1406 116 118 TYR HD1 H 7.272 0.037 1 1407 116 118 TYR HD2 H 7.272 0.037 1 1408 116 118 TYR HE1 H 7.158 0.018 1 1409 116 118 TYR HE2 H 7.158 0.018 1 1410 116 118 TYR C C 176.259 0 1 1411 116 118 TYR CA C 58.585 0.057 1 1412 116 118 TYR CB C 39.655 0.026 1 1413 116 118 TYR CD1 C 131.506 0.344 1 1414 116 118 TYR CD2 C 131.506 0.344 1 1415 116 118 TYR CE1 C 118.385 0.16 1 1416 116 118 TYR CE2 C 118.385 0.16 1 1417 116 118 TYR N N 127.448 0.072 1 1418 117 119 MET H H 9.568 0.006 1 1419 117 119 MET HA H 5.636 0.009 1 1420 117 119 MET HB2 H 2.131 0.039 2 1421 117 119 MET HB3 H 1.944 0.016 2 1422 117 119 MET HG2 H 2.579 0.022 2 1423 117 119 MET HG3 H 2.45 0.017 2 1424 117 119 MET HE H 1.913 0.008 1 1425 117 119 MET C C 176.126 0 1 1426 117 119 MET CA C 54.265 0.051 1 1427 117 119 MET CB C 37.412 0.18 1 1428 117 119 MET CG C 33.652 0.078 1 1429 117 119 MET CE C 18.875 0.019 1 1430 117 119 MET N N 120.269 0.054 1 1431 118 120 THR H H 9.02 0.011 1 1432 118 120 THR HA H 6.278 0.018 1 1433 118 120 THR HB H 4.072 0.012 1 1434 118 120 THR HG2 H 1.28 0.017 1 1435 118 120 THR C C 173.868 0 1 1436 118 120 THR CA C 58.797 0.021 1 1437 118 120 THR CB C 72.917 0.058 1 1438 118 120 THR CG2 C 22.665 0.036 1 1439 118 120 THR N N 113.49 0.055 1 1440 119 121 TYR H H 7.661 0.014 1 1441 119 121 TYR HA H 6.151 0.018 1 1442 119 121 TYR HB2 H 2.611 0 2 1443 119 121 TYR HB3 H 2.418 0.02 2 1444 119 121 TYR HD1 H 6.617 0.025 1 1445 119 121 TYR HD2 H 6.617 0.025 1 1446 119 121 TYR HE1 H 6.491 0.019 1 1447 119 121 TYR HE2 H 6.491 0.019 1 1448 119 121 TYR C C 173.506 0 1 1449 119 121 TYR CA C 54.159 0.076 1 1450 119 121 TYR CB C 42.757 0.041 1 1451 119 121 TYR CD1 C 133.327 0.216 1 1452 119 121 TYR CD2 C 133.327 0.216 1 1453 119 121 TYR CE1 C 116.961 0.064 1 1454 119 121 TYR CE2 C 116.961 0.064 1 1455 119 121 TYR N N 115.072 0.076 1 1456 120 122 ALA H H 8.516 0.011 1 1457 120 122 ALA HA H 4.753 0.01 1 1458 120 122 ALA HB H 1.527 0.017 1 1459 120 122 ALA C C 175.65 0 1 1460 120 122 ALA CA C 50.933 0.016 1 1461 120 122 ALA CB C 24.796 0.062 1 1462 120 122 ALA N N 120.05 0.09 1 1463 121 123 SER H H 9.897 0.007 1 1464 121 123 SER HA H 4.751 0.019 1 1465 121 123 SER HB2 H 4.123 0.007 2 1466 121 123 SER HB3 H 4.094 0.023 2 1467 121 123 SER C C 173.635 0 1 1468 121 123 SER CA C 58.586 0 1 1469 121 123 SER CB C 64.205 0.002 1 1470 121 123 SER N N 115.116 0.078 1 1471 122 124 GLN H H 7.501 0.02 1 1472 122 124 GLN HA H 4.418 0.016 1 1473 122 124 GLN HB2 H 1.901 0.008 2 1474 122 124 GLN HB3 H 1.935 0.025 2 1475 122 124 GLN HG2 H 1.945 0.015 1 1476 122 124 GLN HE21 H 6.792 0.003 1 1477 122 124 GLN HE22 H 7.345 0.01 1 1478 122 124 GLN C C 174.187 0 1 1479 122 124 GLN CA C 54.752 0.015 1 1480 122 124 GLN CB C 31.257 0.025 1 1481 122 124 GLN CG C 33.315 0 1 1482 122 124 GLN N N 117.778 0.124 1 1483 122 124 GLN NE2 N 112.846 0.035 1 1484 123 125 GLU H H 8.242 0.008 1 1485 123 125 GLU HA H 3.493 0.008 1 1486 123 125 GLU HB2 H 1.541 0.036 2 1487 123 125 GLU HB3 H 1.531 0.037 2 1488 123 125 GLU HG2 H 1.729 0.011 2 1489 123 125 GLU HG3 H 1.731 0.011 2 1490 123 125 GLU C C 176.105 0 1 1491 123 125 GLU CA C 57.471 0.071 1 1492 123 125 GLU CB C 30.122 0.1 1 1493 123 125 GLU CG C 36.393 0.047 1 1494 123 125 GLU N N 118.988 0.059 1 1495 124 126 THR H H 7.247 0.008 1 1496 124 126 THR HA H 4.206 0.009 1 1497 124 126 THR HB H 4.009 0.003 1 1498 124 126 THR HG2 H 0.965 0.007 1 1499 124 126 THR C C 173.165 0 1 1500 124 126 THR CA C 60.894 0.042 1 1501 124 126 THR CB C 69.986 0.015 1 1502 124 126 THR CG2 C 21.434 0.046 1 1503 124 126 THR N N 111.011 0.065 1 1504 125 127 PHE H H 8.29 0.014 1 1505 125 127 PHE HA H 4.496 0.02 1 1506 125 127 PHE HB2 H 3.097 0.006 2 1507 125 127 PHE HB3 H 2.754 0.003 2 1508 125 127 PHE HD1 H 6.968 0.011 1 1509 125 127 PHE HD2 H 6.968 0.011 1 1510 125 127 PHE HE1 H 6.957 0.004 1 1511 125 127 PHE HE2 H 6.957 0.004 1 1512 125 127 PHE C C 175.125 0 1 1513 125 127 PHE CA C 57.554 0.011 1 1514 125 127 PHE CB C 40.202 0.089 1 1515 125 127 PHE CD1 C 131.741 0.202 1 1516 125 127 PHE CD2 C 131.741 0.202 1 1517 125 127 PHE CE1 C 131.419 0.187 1 1518 125 127 PHE CE2 C 131.419 0.187 1 1519 125 127 PHE N N 122.205 0.053 1 1520 126 128 GLY H H 8.037 0.008 1 1521 126 128 GLY HA2 H 3.778 0.012 2 1522 126 128 GLY HA3 H 3.774 0.007 2 1523 126 128 GLY CA C 46.097 0.003 1 1524 126 128 GLY N N 115.995 0.024 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Saveframe_category coupling_constants _Details . loop_ _Software_label $Analysis stop_ loop_ _Experiment_label '3D HNHA' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'Microtubule-associated protein light chain 3C (LC3C)' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 3 MET H 3 MET HA 7.70978 . . 0.00598 2 3JHNHA 7 GLN H 7 GLN HA 6.97831 . . 0.00513 3 3JHNHA 8 LYS H 8 LYS HA 7.12901 . . 0.00647 4 3JHNHA 9 ILE H 9 ILE HA 8.07286 . . 0.00564 5 3JHNHA 11 SER H 11 SER HA 6.79998 . . 0.00961 6 3JHNHA 12 VAL H 12 VAL HA 7.97641 . . 0.01164 7 3JHNHA 13 ARG H 13 ARG HA 6.37873 . . 0.03715 8 3JHNHA 15 PHE H 15 PHE HA 6.54165 . . 0.02695 9 3JHNHA 16 LYS H 16 LYS HA 7.58999 . . 0.04170 10 3JHNHA 20 SER H 20 SER HA 2.87559 . . 0.36243 11 3JHNHA 21 LEU H 21 LEU HA 4.43404 . . 0.67205 12 3JHNHA 23 ILE H 23 ILE HA 4.68376 . . 0.47338 13 3JHNHA 26 GLU H 26 GLU HA 7.12064 . . 0.24928 14 3JHNHA 27 GLU H 27 GLU HA 4.40018 . . 0.12103 15 3JHNHA 28 VAL H 28 VAL HA 4.34886 . . 0.12653 16 3JHNHA 29 ALA H 29 ALA HA 4.42073 . . 0.24299 17 3JHNHA 31 ILE H 31 ILE HA 5.38398 . . 0.22278 18 3JHNHA 32 ARG H 32 ARG HA 4.09845 . . 0.54333 19 3JHNHA 33 ALA H 33 ALA HA 5.99554 . . 0.55006 20 3JHNHA 34 LYS H 34 LYS HA 8.92207 . . 0.55160 21 3JHNHA 35 PHE H 35 PHE HA 9.49591 . . 0.22627 22 3JHNHA 37 ASN H 37 ASN HA 8.31694 . . 0.10311 23 3JHNHA 38 LYS H 38 LYS HA 8.45619 . . 0.07702 24 3JHNHA 39 ILE H 39 ILE HA 7.90252 . . 0.27512 25 3JHNHA 41 VAL H 41 VAL HA 8.78239 . . 0.16124 26 3JHNHA 42 VAL H 42 VAL HA 8.10479 . . 0.30634 27 3JHNHA 43 VAL H 43 VAL HA 9.03158 . . 0.28743 28 3JHNHA 44 GLU H 44 GLU HA 3.20899 . . 0.15213 29 3JHNHA 45 ARG H 45 ARG HA 6.77892 . . 0.20388 30 3JHNHA 49 GLU H 49 GLU HA 6.31099 . . 0.26474 31 3JHNHA 51 PHE H 51 PHE HA 3.35101 . . 0.16169 32 3JHNHA 55 LEU H 55 LEU HA 7.36957 . . 0.44581 33 3JHNHA 56 ASP H 56 ASP HA 3.07614 . . 0.16475 34 3JHNHA 57 LYS H 57 LYS HA 8.78711 . . 0.44819 35 3JHNHA 58 THR H 58 THR HA 10.16224 . . 0.53801 36 3JHNHA 59 LYS H 59 LYS HA 7.65241 . . 0.56146 37 3JHNHA 60 PHE H 60 PHE HA 9.66494 . . 0.24242 38 3JHNHA 61 LEU H 61 LEU HA 8.25092 . . 0.09527 39 3JHNHA 62 VAL H 62 VAL HA 6.88220 . . 0.14115 40 3JHNHA 65 GLU H 65 GLU HA 6.16286 . . 0.09620 41 3JHNHA 66 LEU H 66 LEU HA 6.62966 . . 0.10215 42 3JHNHA 67 THR H 67 THR HA 7.21782 . . 0.16407 43 3JHNHA 69 THR H 69 THR HA 3.15608 . . 0.18005 44 3JHNHA 70 GLN H 70 GLN HA 6.14109 . . 0.23987 45 3JHNHA 71 PHE H 71 PHE HA 4.31055 . . 0.30925 46 3JHNHA 72 LEU H 72 LEU HA 3.69640 . . 0.23269 47 3JHNHA 73 SER H 73 SER HA 3.92520 . . 0.10757 48 3JHNHA 74 ILE H 74 ILE HA 4.67319 . . 0.19256 49 3JHNHA 75 ILE H 75 ILE HA 4.40367 . . 0.31618 50 3JHNHA 77 SER H 77 SER HA 2.58123 . . 0.26719 51 3JHNHA 78 ARG H 78 ARG HA 5.01614 . . 0.26217 52 3JHNHA 80 VAL H 80 VAL HA 6.83316 . . 0.31910 53 3JHNHA 81 LEU H 81 LEU HA 5.68892 . . 0.15605 54 3JHNHA 82 ARG H 82 ARG HA 6.55852 . . 0.43094 55 3JHNHA 83 ALA H 83 ALA HA 3.46206 . . 0.32505 56 3JHNHA 84 THR H 84 THR HA 8.27897 . . 0.25272 57 3JHNHA 85 GLU H 85 GLU HA 6.80042 . . 0.44967 58 3JHNHA 86 ALA H 86 ALA HA 4.24680 . . 0.15965 59 3JHNHA 87 PHE H 87 PHE HA 6.64362 . . 0.20578 60 3JHNHA 88 TYR H 88 TYR HA 9.99186 . . 0.78364 61 3JHNHA 89 LEU H 89 LEU HA 9.71945 . . 0.21656 62 3JHNHA 90 LEU H 90 LEU HA 8.59351 . . 0.22483 63 3JHNHA 91 VAL H 91 VAL HA 9.50774 . . 0.30417 64 3JHNHA 92 ASN H 92 ASN HA 6.79956 . . 0.34858 65 3JHNHA 93 ASN H 93 ASN HA 7.95093 . . 0.31384 66 3JHNHA 94 LYS H 94 LYS HA 8.95167 . . 0.10718 67 3JHNHA 95 SER H 95 SER HA 6.50218 . . 0.18164 68 3JHNHA 96 LEU H 96 LEU HA 5.83550 . . 0.34744 69 3JHNHA 97 VAL H 97 VAL HA 6.42591 . . 0.07621 70 3JHNHA 98 SER H 98 SER HA 3.40102 . . 0.54842 71 3JHNHA 99 MET H 99 MET HA 4.69323 . . 0.17891 72 3JHNHA 100 SER H 100 SER HA 8.54579 . . 0.08560 73 3JHNHA 101 ALA H 101 ALA HA 4.44597 . . 0.28327 74 3JHNHA 102 THR H 102 THR HA 7.69904 . . 0.11933 75 3JHNHA 103 MET H 103 MET HA 4.08859 . . 0.41445 76 3JHNHA 104 ALA H 104 ALA HA 2.53940 . . 0.28493 77 3JHNHA 105 GLU H 105 GLU HA 6.15108 . . 0.18734 78 3JHNHA 106 ILE H 106 ILE HA 4.57989 . . 0.13345 79 3JHNHA 107 TYR H 107 TYR HA 3.71372 . . 0.30881 80 3JHNHA 108 ARG H 108 ARG HA 3.90725 . . 0.30957 81 3JHNHA 109 ASP H 109 ASP HA 7.09873 . . 0.16632 82 3JHNHA 110 TYR H 110 TYR HA 9.54694 . . 0.08640 83 3JHNHA 111 LYS H 111 LYS HA 3.12911 . . 0.22933 84 3JHNHA 112 ASP H 112 ASP HA 6.76595 . . 0.29024 85 3JHNHA 113 GLU H 113 GLU HA 3.12011 . . 0.16544 86 3JHNHA 117 VAL H 117 VAL HA 9.57620 . . 0.16794 87 3JHNHA 118 TYR H 118 TYR HA 8.59202 . . 0.42580 88 3JHNHA 119 MET H 119 MET HA 8.58849 . . 0.33981 89 3JHNHA 120 THR H 120 THR HA 8.17245 . . 0.24250 90 3JHNHA 121 TYR H 121 TYR HA 6.81890 . . 0.41985 91 3JHNHA 122 ALA H 122 ALA HA 8.64737 . . 0.67316 92 3JHNHA 125 GLU H 125 GLU HA 5.95231 . . 0.34834 93 3JHNHA 126 THR H 126 THR HA 7.89519 . . 0.15441 94 3JHNHA 127 PHE H 127 PHE HA 4.11771 . . 0.11586 stop_ save_