data_19479 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of an Active Site Mutant Pepitdyl Carrier Protein ; _BMRB_accession_number 19479 _BMRB_flat_file_name bmr19479.str _Entry_type original _Submission_date 2013-09-06 _Accession_date 2013-09-06 _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 Tufar Peter . . 2 Rahighi Simin . . 3 Kraas Femke I. . 4 Kirchner Donata K. . 5 Loehr Frank . . 6 Henrich Erik . . 7 Koepke Juergen . . 8 Dikic Ivan . . 9 Guentert Peter . . 10 Marahiel Mohamed A. . 11 Doetsch Volker . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 482 "13C chemical shifts" 292 "15N chemical shifts" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-02 update BMRB 'update entry citation' 2014-04-22 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Crystal Structure of a PCP/Sfp Complex Reveals the Structural Basis for Carrier Protein Posttranslational Modification.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24704508 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tufar Peter . . 2 Rahighi Simin . . 3 Kraas Femke I. . 4 Kirchner Donata K. . 5 Lohr Frank . . 6 Henrich Erik . . 7 Kopke Jurgen . . 8 Dikic Ivan . . 9 Guntert Peter . . 10 Marahiel Mohamed A. . 11 Dotsch Volker . . stop_ _Journal_abbreviation 'Chem. Biol.' _Journal_name_full 'Chemistry & biology' _Journal_volume 21 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 552 _Page_last 562 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Active Site Mutant Pepitdyl Carrier Protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Active Site Mutant Pepitdyl Carrier Protein' $PCP 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_PCP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PCP _Molecular_mass 9972.533 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; PVTEAQYVAPTNAVESKLAE IWERVLGVSGIGILDNFFQI GGHALKAMAVAAQVHREYQV ELPLKVLFAQPTIKALAQYV ATRSHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 PRO 2 3 VAL 3 4 THR 4 5 GLU 5 6 ALA 6 7 GLN 7 8 TYR 8 9 VAL 9 10 ALA 10 11 PRO 11 12 THR 12 13 ASN 13 14 ALA 14 15 VAL 15 16 GLU 16 17 SER 17 18 LYS 18 19 LEU 19 20 ALA 20 21 GLU 21 22 ILE 22 23 TRP 23 24 GLU 24 25 ARG 25 26 VAL 26 27 LEU 27 28 GLY 28 29 VAL 29 30 SER 30 31 GLY 31 32 ILE 32 33 GLY 33 34 ILE 34 35 LEU 35 36 ASP 36 37 ASN 37 38 PHE 38 39 PHE 39 40 GLN 40 41 ILE 41 42 GLY 42 43 GLY 43 44 HIS 44 45 ALA 45 46 LEU 46 47 LYS 47 48 ALA 48 49 MET 49 50 ALA 50 51 VAL 51 52 ALA 52 53 ALA 53 54 GLN 54 55 VAL 55 56 HIS 56 57 ARG 57 58 GLU 58 59 TYR 59 60 GLN 60 61 VAL 61 62 GLU 62 63 LEU 63 64 PRO 64 65 LEU 65 66 LYS 66 67 VAL 67 68 LEU 68 69 PHE 69 70 ALA 70 71 GLN 71 72 PRO 72 73 THR 73 74 ILE 74 75 LYS 75 76 ALA 76 77 LEU 77 78 ALA 78 79 GLN 79 80 TYR 80 81 VAL 81 82 ALA 82 83 THR 83 84 ARG 84 85 SER 85 86 HIS 86 87 HIS 87 88 HIS 88 89 HIS 89 90 HIS 90 91 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 PDB 1DNY "Solution Structure Of Pcp, A Prototype For The Peptidyl Carrier Domains Of Modular Peptide Synthetases" 100.00 91 98.89 100.00 4.95e-57 PDB 2GDW "Solution Structure Of The B. Brevis Tycc3-Pcp In AH-State" 92.22 85 98.80 100.00 5.39e-51 PDB 2GDX "Solution Structure Of The B. Brevis Tycc3-Pcp In H-State" 92.22 85 98.80 100.00 5.39e-51 PDB 2GDY "Solution Structure Of The B. Brevis Tycc3-Pcp In A-State" 92.22 85 98.80 100.00 5.39e-51 PDB 2K2Q "Complex Structure Of The External Thioesterase Of The Surfactin-Synthetase With A Carrier Domain" 88.89 82 98.75 100.00 1.57e-48 PDB 2MD9 "Solution Structure Of An Active Site Mutant Pepitdyl Carrier Protein" 100.00 90 100.00 100.00 3.01e-57 PDB 4MRT "Structure Of The Phosphopantetheine Transferase Sfp In Complex With Coenzyme A And A Peptidyl Carrier Protein" 100.00 90 100.00 100.00 3.01e-57 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic _Details $PCP 'Bacillus brevis' 1393 Bacteria . Bacillus brevis 'ATCC 8185' tycC 'PCP domain of module 3' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $PCP 'recombinant technology' . Escherichia coli M15 pREP4 pQE70 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 $PCP 0.7 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' DSS 0.15 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.96 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_OPALp _Saveframe_category software _Name OPALp _Version 1.4 loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement 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 Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCCO)NH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCCO)NH-TOCSY' _Sample_label $sample_1 save_ save_3D_(H)C(CCO)NH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)C(CCO)NH-TOCSY' _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_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . 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' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCACB' '3D H(CCCO)NH-TOCSY' '3D (H)C(CCO)NH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aromatic' 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 'Active Site Mutant Pepitdyl Carrier Protein' _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 1 PRO HA H 4.480 0.000 . 2 2 1 PRO HB2 H 2.500 0.000 . 3 2 1 PRO HB3 H 2.500 0.000 . 4 2 1 PRO HG2 H 2.039 0.000 . 5 2 1 PRO HG3 H 2.039 0.000 . 6 2 1 PRO HD2 H 3.427 0.000 . 7 2 1 PRO HD3 H 3.370 0.000 . 8 2 1 PRO CA C 62.373 0.000 . 9 2 1 PRO CB C 32.689 0.000 . 10 2 1 PRO CG C 26.573 0.000 . 11 2 1 PRO CD C 49.436 0.000 . 12 3 2 VAL HA H 4.160 0.004 . 13 3 2 VAL HB H 2.115 0.001 . 14 3 2 VAL HG1 H 0.956 0.001 . 15 3 2 VAL HG2 H 0.966 0.001 . 16 3 2 VAL CA C 63.130 0.022 . 17 3 2 VAL CB C 32.605 0.021 . 18 3 2 VAL CG1 C 21.308 0.001 . 19 3 2 VAL CG2 C 20.646 0.000 . 20 4 3 THR H H 8.269 0.001 . 21 4 3 THR HA H 4.454 0.002 . 22 4 3 THR HB H 4.281 0.000 . 23 4 3 THR HG2 H 1.218 0.004 . 24 4 3 THR CA C 61.454 0.018 . 25 4 3 THR CB C 70.203 0.014 . 26 4 3 THR CG2 C 21.816 0.005 . 27 4 3 THR N N 117.074 0.005 . 28 5 4 GLU H H 8.465 0.001 . 29 5 4 GLU HA H 4.305 0.003 . 30 5 4 GLU HB2 H 2.116 0.006 . 31 5 4 GLU HB3 H 1.968 0.002 . 32 5 4 GLU HG2 H 2.282 0.003 . 33 5 4 GLU HG3 H 2.282 0.003 . 34 5 4 GLU CA C 56.689 0.009 . 35 5 4 GLU CB C 30.297 0.025 . 36 5 4 GLU CG C 36.337 0.005 . 37 5 4 GLU N N 122.628 0.006 . 38 6 5 ALA H H 8.333 0.002 . 39 6 5 ALA HA H 4.301 0.000 . 40 6 5 ALA HB H 1.358 0.002 . 41 6 5 ALA CA C 52.392 0.002 . 42 6 5 ALA CB C 19.520 0.004 . 43 6 5 ALA N N 124.915 0.011 . 44 7 6 GLN H H 8.340 0.001 . 45 7 6 GLN HA H 4.275 0.002 . 46 7 6 GLN HB2 H 2.047 0.009 . 47 7 6 GLN HB3 H 1.973 0.005 . 48 7 6 GLN HG2 H 2.339 0.001 . 49 7 6 GLN HG3 H 2.339 0.001 . 50 7 6 GLN CA C 55.512 0.025 . 51 7 6 GLN CB C 29.495 0.011 . 52 7 6 GLN CG C 33.676 0.002 . 53 7 6 GLN N N 120.476 0.009 . 54 8 7 TYR H H 8.506 0.002 . 55 8 7 TYR HA H 4.386 0.002 . 56 8 7 TYR HB2 H 3.177 0.000 . 57 8 7 TYR HB3 H 2.768 0.000 . 58 8 7 TYR HD1 H 7.072 0.000 . 59 8 7 TYR HD2 H 7.072 0.000 . 60 8 7 TYR HE1 H 6.593 0.002 . 61 8 7 TYR HE2 H 6.593 0.002 . 62 8 7 TYR CA C 60.233 0.034 . 63 8 7 TYR CB C 38.173 0.006 . 64 8 7 TYR CD1 C 133.242 0.000 . 65 8 7 TYR CE1 C 117.915 0.000 . 66 8 7 TYR N N 124.499 0.009 . 67 9 8 VAL H H 6.756 0.002 . 68 9 8 VAL HA H 3.748 0.003 . 69 9 8 VAL HB H 1.527 0.002 . 70 9 8 VAL HG1 H 0.783 0.002 . 71 9 8 VAL HG2 H 0.783 0.002 . 72 9 8 VAL CA C 61.317 0.016 . 73 9 8 VAL CB C 34.738 0.016 . 74 9 8 VAL CG1 C 21.383 0.000 . 75 9 8 VAL N N 130.011 0.007 . 76 10 9 ALA H H 8.125 0.003 . 77 10 9 ALA HA H 4.172 0.002 . 78 10 9 ALA HB H 1.366 0.001 . 79 10 9 ALA CA C 50.602 0.002 . 80 10 9 ALA CB C 17.676 0.001 . 81 10 9 ALA N N 130.264 0.009 . 82 11 10 PRO HA H 4.186 0.001 . 83 11 10 PRO HB2 H 1.904 0.005 . 84 11 10 PRO HB3 H 1.904 0.005 . 85 11 10 PRO HG2 H 2.194 0.001 . 86 11 10 PRO HG3 H 1.587 0.004 . 87 11 10 PRO HD2 H 3.752 0.004 . 88 11 10 PRO HD3 H 3.651 0.002 . 89 11 10 PRO CA C 63.808 0.018 . 90 11 10 PRO CB C 32.674 0.002 . 91 11 10 PRO CG C 28.042 0.003 . 92 11 10 PRO CD C 50.164 0.006 . 93 12 11 THR H H 9.701 0.002 . 94 12 11 THR HA H 4.469 0.003 . 95 12 11 THR HB H 4.306 0.000 . 96 12 11 THR HG2 H 1.223 0.004 . 97 12 11 THR CA C 61.950 0.034 . 98 12 11 THR CB C 71.622 0.064 . 99 12 11 THR CG2 C 21.814 0.000 . 100 12 11 THR N N 113.591 0.009 . 101 13 12 ASN H H 7.423 0.002 . 102 13 12 ASN HA H 4.771 0.008 . 103 13 12 ASN HB2 H 3.104 0.002 . 104 13 12 ASN HB3 H 2.952 0.001 . 105 13 12 ASN CA C 51.947 0.031 . 106 13 12 ASN CB C 39.736 0.002 . 107 13 12 ASN N N 116.088 0.018 . 108 14 13 ALA HA H 4.136 0.000 . 109 14 13 ALA HB H 1.515 0.002 . 110 14 13 ALA CA C 55.484 0.013 . 111 14 13 ALA CB C 19.020 0.003 . 112 15 14 VAL H H 7.938 0.001 . 113 15 14 VAL HA H 4.191 0.003 . 114 15 14 VAL HB H 2.010 0.003 . 115 15 14 VAL HG1 H 0.861 0.002 . 116 15 14 VAL HG2 H 0.742 0.002 . 117 15 14 VAL CA C 65.158 0.016 . 118 15 14 VAL CB C 31.513 0.005 . 119 15 14 VAL CG1 C 21.916 0.001 . 120 15 14 VAL CG2 C 21.376 0.004 . 121 15 14 VAL N N 120.332 0.008 . 122 16 15 GLU H H 8.470 0.001 . 123 16 15 GLU HA H 3.550 0.002 . 124 16 15 GLU HB2 H 2.023 0.007 . 125 16 15 GLU HB3 H 1.607 0.004 . 126 16 15 GLU HG2 H 2.364 0.002 . 127 16 15 GLU HG3 H 1.809 0.002 . 128 16 15 GLU CA C 59.495 0.009 . 129 16 15 GLU CB C 30.851 0.041 . 130 16 15 GLU CG C 37.095 0.003 . 131 16 15 GLU N N 118.751 0.009 . 132 17 16 SER H H 8.386 0.002 . 133 17 16 SER HA H 3.968 0.000 . 134 17 16 SER HB2 H 3.904 0.005 . 135 17 16 SER HB3 H 3.904 0.005 . 136 17 16 SER CA C 62.523 0.038 . 137 17 16 SER CB C 62.669 0.000 . 138 17 16 SER N N 112.637 0.013 . 139 18 17 LYS H H 8.104 0.001 . 140 18 17 LYS HA H 4.287 0.002 . 141 18 17 LYS HB2 H 2.436 0.005 . 142 18 17 LYS HB3 H 2.015 0.000 . 143 18 17 LYS HG2 H 1.636 0.000 . 144 18 17 LYS HG3 H 1.457 0.003 . 145 18 17 LYS HD2 H 1.844 0.005 . 146 18 17 LYS HD3 H 1.641 0.008 . 147 18 17 LYS HE2 H 2.926 0.004 . 148 18 17 LYS HE3 H 2.743 0.005 . 149 18 17 LYS CA C 57.421 0.024 . 150 18 17 LYS CB C 30.018 0.010 . 151 18 17 LYS CG C 24.059 0.013 . 152 18 17 LYS CD C 26.637 0.007 . 153 18 17 LYS CE C 41.338 0.005 . 154 18 17 LYS N N 124.394 0.014 . 155 19 18 LEU H H 8.742 0.002 . 156 19 18 LEU HA H 4.027 0.001 . 157 19 18 LEU HB2 H 1.887 0.006 . 158 19 18 LEU HB3 H 0.867 0.004 . 159 19 18 LEU HG H 1.942 0.004 . 160 19 18 LEU HD1 H 0.738 0.001 . 161 19 18 LEU HD2 H 0.841 0.003 . 162 19 18 LEU CA C 58.178 0.045 . 163 19 18 LEU CB C 42.135 0.011 . 164 19 18 LEU CG C 27.646 0.022 . 165 19 18 LEU CD1 C 26.349 0.008 . 166 19 18 LEU CD2 C 24.151 0.010 . 167 19 18 LEU N N 118.589 0.013 . 168 20 19 ALA H H 8.199 0.002 . 169 20 19 ALA HA H 3.775 0.001 . 170 20 19 ALA HB H 1.406 0.002 . 171 20 19 ALA CA C 56.194 0.023 . 172 20 19 ALA CB C 16.862 0.005 . 173 20 19 ALA N N 121.037 0.007 . 174 21 20 GLU H H 7.716 0.002 . 175 21 20 GLU HA H 4.129 0.002 . 176 21 20 GLU HB2 H 2.404 0.002 . 177 21 20 GLU HB3 H 2.358 0.004 . 178 21 20 GLU HG2 H 2.550 0.003 . 179 21 20 GLU HG3 H 2.191 0.000 . 180 21 20 GLU CA C 59.788 0.017 . 181 21 20 GLU CB C 29.887 0.008 . 182 21 20 GLU CG C 36.356 0.002 . 183 21 20 GLU N N 118.948 0.008 . 184 22 21 ILE H H 8.409 0.001 . 185 22 21 ILE HA H 3.780 0.001 . 186 22 21 ILE HB H 2.240 0.000 . 187 22 21 ILE HG12 H 2.091 0.001 . 188 22 21 ILE HG13 H 1.212 0.005 . 189 22 21 ILE HG2 H 1.136 0.002 . 190 22 21 ILE HD1 H 0.883 0.001 . 191 22 21 ILE CA C 65.850 0.012 . 192 22 21 ILE CB C 38.677 0.011 . 193 22 21 ILE CG1 C 29.039 0.009 . 194 22 21 ILE CG2 C 18.024 0.008 . 195 22 21 ILE CD1 C 13.927 0.000 . 196 22 21 ILE N N 120.355 0.009 . 197 23 22 TRP H H 9.551 0.002 . 198 23 22 TRP HA H 4.191 0.002 . 199 23 22 TRP HB2 H 3.341 0.000 . 200 23 22 TRP HB3 H 3.307 0.000 . 201 23 22 TRP HD1 H 6.911 0.000 . 202 23 22 TRP HE1 H 7.235 0.000 . 203 23 22 TRP HE3 H 7.584 0.000 . 204 23 22 TRP HZ2 H 6.834 0.000 . 205 23 22 TRP HZ3 H 7.232 0.000 . 206 23 22 TRP HH2 H 7.482 0.000 . 207 23 22 TRP CA C 61.819 0.014 . 208 23 22 TRP CB C 29.177 0.010 . 209 23 22 TRP CD1 C 122.959 0.000 . 210 23 22 TRP CE3 C 121.085 0.000 . 211 23 22 TRP CZ2 C 112.693 0.000 . 212 23 22 TRP CZ3 C 123.438 0.000 . 213 23 22 TRP CH2 C 126.653 0.000 . 214 23 22 TRP N N 120.272 0.011 . 215 23 22 TRP NE1 N 117.712 0.000 . 216 24 23 GLU H H 9.039 0.003 . 217 24 23 GLU HA H 4.210 0.001 . 218 24 23 GLU HB2 H 2.269 0.004 . 219 24 23 GLU HB3 H 2.176 0.001 . 220 24 23 GLU HG2 H 2.872 0.003 . 221 24 23 GLU HG3 H 2.447 0.002 . 222 24 23 GLU CA C 60.695 0.016 . 223 24 23 GLU CB C 29.397 0.036 . 224 24 23 GLU CG C 37.860 0.004 . 225 24 23 GLU N N 119.281 0.023 . 226 25 24 ARG H H 8.060 0.001 . 227 25 24 ARG HA H 4.205 0.001 . 228 25 24 ARG HB2 H 2.109 0.003 . 229 25 24 ARG HB3 H 2.048 0.003 . 230 25 24 ARG HG2 H 1.819 0.003 . 231 25 24 ARG HG3 H 1.819 0.003 . 232 25 24 ARG HD2 H 3.276 0.002 . 233 25 24 ARG HD3 H 3.276 0.002 . 234 25 24 ARG CA C 59.015 0.021 . 235 25 24 ARG CB C 30.246 0.031 . 236 25 24 ARG CG C 27.352 0.005 . 237 25 24 ARG CD C 43.746 0.001 . 238 25 24 ARG N N 119.408 0.021 . 239 26 25 VAL H H 8.475 0.001 . 240 26 25 VAL HA H 3.782 0.002 . 241 26 25 VAL HB H 1.998 0.003 . 242 26 25 VAL HG1 H 1.057 0.000 . 243 26 25 VAL HG2 H 1.015 0.001 . 244 26 25 VAL CA C 65.845 0.008 . 245 26 25 VAL CB C 32.717 0.008 . 246 26 25 VAL CG1 C 22.889 0.067 . 247 26 25 VAL CG2 C 22.223 0.008 . 248 26 25 VAL N N 119.220 0.008 . 249 27 26 LEU H H 9.005 0.001 . 250 27 26 LEU HA H 4.018 0.002 . 251 27 26 LEU HB2 H 1.912 0.002 . 252 27 26 LEU HB3 H 1.300 0.003 . 253 27 26 LEU HG H 1.484 0.005 . 254 27 26 LEU HD1 H 0.495 0.002 . 255 27 26 LEU HD2 H 0.071 0.000 . 256 27 26 LEU CA C 55.757 0.012 . 257 27 26 LEU CB C 42.504 0.010 . 258 27 26 LEU CG C 27.090 0.037 . 259 27 26 LEU CD1 C 25.386 0.003 . 260 27 26 LEU CD2 C 21.906 0.009 . 261 27 26 LEU N N 116.095 0.009 . 262 28 27 GLY H H 8.056 0.002 . 263 28 27 GLY HA2 H 3.928 0.002 . 264 28 27 GLY HA3 H 3.928 0.002 . 265 28 27 GLY CA C 46.721 0.018 . 266 28 27 GLY N N 108.722 0.008 . 267 29 28 VAL H H 7.044 0.001 . 268 29 28 VAL HA H 4.457 0.002 . 269 29 28 VAL HB H 1.966 0.002 . 270 29 28 VAL HG1 H 0.897 0.000 . 271 29 28 VAL HG2 H 0.846 0.005 . 272 29 28 VAL CA C 59.845 0.023 . 273 29 28 VAL CB C 35.477 0.006 . 274 29 28 VAL CG1 C 21.276 0.003 . 275 29 28 VAL CG2 C 20.020 0.002 . 276 29 28 VAL N N 115.103 0.006 . 277 30 29 SER H H 8.151 0.001 . 278 30 29 SER HA H 4.683 0.002 . 279 30 29 SER HB2 H 3.751 0.002 . 280 30 29 SER HB3 H 3.751 0.002 . 281 30 29 SER CA C 56.970 0.031 . 282 30 29 SER CB C 65.294 0.004 . 283 30 29 SER N N 115.417 0.008 . 284 31 30 GLY H H 8.573 0.001 . 285 31 30 GLY HA2 H 3.882 0.002 . 286 31 30 GLY HA3 H 3.753 0.003 . 287 31 30 GLY CA C 46.545 0.016 . 288 31 30 GLY N N 112.008 0.007 . 289 32 31 ILE H H 8.241 0.001 . 290 32 31 ILE HA H 3.898 0.002 . 291 32 31 ILE HB H 1.814 0.001 . 292 32 31 ILE HG12 H 1.688 0.009 . 293 32 31 ILE HG13 H 1.095 0.007 . 294 32 31 ILE HG2 H 1.198 0.002 . 295 32 31 ILE HD1 H 1.096 0.002 . 296 32 31 ILE CA C 63.126 0.034 . 297 32 31 ILE CB C 38.993 0.007 . 298 32 31 ILE CG1 C 28.463 0.005 . 299 32 31 ILE CG2 C 18.557 0.001 . 300 32 31 ILE CD1 C 15.653 0.001 . 301 32 31 ILE N N 121.204 0.008 . 302 33 32 GLY H H 8.760 0.001 . 303 33 32 GLY HA2 H 4.454 0.006 . 304 33 32 GLY HA3 H 3.654 0.003 . 305 33 32 GLY CA C 44.330 0.010 . 306 33 32 GLY N N 115.038 0.008 . 307 34 33 ILE H H 8.566 0.002 . 308 34 33 ILE HA H 4.017 0.000 . 309 34 33 ILE HB H 1.759 0.001 . 310 34 33 ILE HG2 H 0.667 0.003 . 311 34 33 ILE HD1 H 0.746 0.000 . 312 34 33 ILE CA C 64.500 0.025 . 313 34 33 ILE CB C 37.731 0.011 . 314 34 33 ILE CG1 C 25.461 0.000 . 315 34 33 ILE CG2 C 17.849 0.001 . 316 34 33 ILE CD1 C 14.535 0.013 . 317 34 33 ILE N N 110.067 0.011 . 318 35 34 LEU H H 8.191 0.002 . 319 35 34 LEU HA H 4.692 0.002 . 320 35 34 LEU HB2 H 1.744 0.002 . 321 35 34 LEU HB3 H 1.744 0.002 . 322 35 34 LEU HG H 1.379 0.006 . 323 35 34 LEU HD1 H 0.939 0.002 . 324 35 34 LEU HD2 H 0.853 0.003 . 325 35 34 LEU CA C 53.247 0.025 . 326 35 34 LEU CB C 42.094 0.005 . 327 35 34 LEU CG C 27.210 0.053 . 328 35 34 LEU CD1 C 25.952 0.012 . 329 35 34 LEU CD2 C 22.736 0.006 . 330 35 34 LEU N N 117.052 0.009 . 331 36 35 ASP H H 7.098 0.002 . 332 36 35 ASP HA H 4.387 0.002 . 333 36 35 ASP HB2 H 2.790 0.007 . 334 36 35 ASP HB3 H 2.594 0.001 . 335 36 35 ASP CA C 55.244 0.016 . 336 36 35 ASP CB C 41.170 0.017 . 337 36 35 ASP N N 121.535 0.010 . 338 37 36 ASN H H 9.116 0.001 . 339 37 36 ASN HA H 4.954 0.001 . 340 37 36 ASN HB2 H 2.837 0.001 . 341 37 36 ASN HB3 H 2.837 0.001 . 342 37 36 ASN CA C 53.319 0.017 . 343 37 36 ASN CB C 39.610 0.019 . 344 37 36 ASN N N 123.266 0.010 . 345 38 37 PHE H H 9.344 0.002 . 346 38 37 PHE HA H 3.393 0.000 . 347 38 37 PHE HB2 H 2.751 0.000 . 348 38 37 PHE HB3 H 1.776 0.000 . 349 38 37 PHE HD1 H 4.669 0.000 . 350 38 37 PHE HD2 H 4.669 0.000 . 351 38 37 PHE HE1 H 6.177 0.000 . 352 38 37 PHE HE2 H 6.177 0.000 . 353 38 37 PHE HZ H 6.289 0.000 . 354 38 37 PHE CA C 61.965 0.024 . 355 38 37 PHE CB C 40.851 0.005 . 356 38 37 PHE CD1 C 131.421 0.000 . 357 38 37 PHE CE1 C 129.419 0.000 . 358 38 37 PHE CZ C 127.466 0.000 . 359 38 37 PHE N N 126.469 0.007 . 360 39 38 PHE H H 8.052 0.001 . 361 39 38 PHE HA H 3.933 0.001 . 362 39 38 PHE HB2 H 3.313 0.000 . 363 39 38 PHE HB3 H 3.001 0.000 . 364 39 38 PHE HD1 H 7.355 0.000 . 365 39 38 PHE HD2 H 7.355 0.000 . 366 39 38 PHE HE1 H 6.962 0.000 . 367 39 38 PHE HE2 H 6.962 0.000 . 368 39 38 PHE HZ H 6.104 0.000 . 369 39 38 PHE CA C 59.682 0.022 . 370 39 38 PHE CB C 38.040 0.022 . 371 39 38 PHE CD2 C 132.163 0.000 . 372 39 38 PHE CE2 C 130.591 0.000 . 373 39 38 PHE CZ C 129.173 0.000 . 374 39 38 PHE N N 112.189 0.014 . 375 40 39 GLN H H 8.297 0.002 . 376 40 39 GLN HA H 4.392 0.000 . 377 40 39 GLN HB2 H 2.446 0.001 . 378 40 39 GLN HB3 H 2.417 0.000 . 379 40 39 GLN HG2 H 2.461 0.005 . 380 40 39 GLN HG3 H 2.461 0.005 . 381 40 39 GLN CA C 57.191 0.034 . 382 40 39 GLN CB C 29.466 0.019 . 383 40 39 GLN CG C 34.054 0.006 . 384 40 39 GLN N N 119.928 0.011 . 385 41 40 ILE H H 7.133 0.002 . 386 41 40 ILE HA H 4.493 0.004 . 387 41 40 ILE HB H 2.164 0.000 . 388 41 40 ILE HG12 H 1.288 0.001 . 389 41 40 ILE HG13 H 1.129 0.001 . 390 41 40 ILE HG2 H 0.963 0.001 . 391 41 40 ILE HD1 H 0.958 0.005 . 392 41 40 ILE CA C 61.348 0.038 . 393 41 40 ILE CB C 37.882 0.037 . 394 41 40 ILE CG1 C 25.445 0.018 . 395 41 40 ILE CG2 C 17.852 0.009 . 396 41 40 ILE CD1 C 15.476 0.000 . 397 41 40 ILE N N 110.997 0.014 . 398 42 41 GLY H H 7.433 0.004 . 399 42 41 GLY HA2 H 4.342 0.004 . 400 42 41 GLY HA3 H 3.508 0.004 . 401 42 41 GLY CA C 44.679 0.016 . 402 42 41 GLY N N 106.355 0.009 . 403 43 42 GLY H H 7.826 0.002 . 404 43 42 GLY HA2 H 2.663 0.007 . 405 43 42 GLY HA3 H 1.882 0.000 . 406 43 42 GLY CA C 45.389 0.022 . 407 43 42 GLY N N 107.808 0.006 . 408 44 43 HIS H H 6.369 0.007 . 409 44 43 HIS HA H 4.979 0.002 . 410 44 43 HIS HB2 H 3.552 0.000 . 411 44 43 HIS HB3 H 3.435 0.000 . 412 44 43 HIS HD2 H 7.112 0.000 . 413 44 43 HIS HE1 H 7.875 0.000 . 414 44 43 HIS CA C 54.773 0.008 . 415 44 43 HIS CB C 31.867 0.000 . 416 44 43 HIS CD2 C 120.574 0.000 . 417 44 43 HIS CE1 C 139.531 0.000 . 418 44 43 HIS N N 112.337 0.025 . 419 45 44 ALA HA H 4.264 0.000 . 420 45 44 ALA HB H 1.756 0.001 . 421 45 44 ALA CA C 57.581 0.128 . 422 45 44 ALA CB C 18.718 0.002 . 423 46 45 LEU H H 8.807 0.003 . 424 46 45 LEU HA H 4.420 0.002 . 425 46 45 LEU HB2 H 1.958 0.005 . 426 46 45 LEU HB3 H 1.754 0.003 . 427 46 45 LEU HG H 1.851 0.002 . 428 46 45 LEU HD1 H 1.000 0.002 . 429 46 45 LEU HD2 H 0.989 0.001 . 430 46 45 LEU CA C 58.559 0.033 . 431 46 45 LEU CB C 41.652 0.003 . 432 46 45 LEU CG C 27.792 0.006 . 433 46 45 LEU CD1 C 24.820 0.009 . 434 46 45 LEU CD2 C 23.698 0.003 . 435 46 45 LEU N N 117.791 0.009 . 436 47 46 LYS H H 7.589 0.002 . 437 47 46 LYS HA H 4.200 0.000 . 438 47 46 LYS HB2 H 1.634 0.005 . 439 47 46 LYS HB3 H 1.335 0.000 . 440 47 46 LYS HG2 H 1.210 0.002 . 441 47 46 LYS HG3 H 1.053 0.002 . 442 47 46 LYS HD2 H 1.361 0.002 . 443 47 46 LYS HD3 H 1.050 0.001 . 444 47 46 LYS HE2 H 2.929 0.003 . 445 47 46 LYS HE3 H 2.929 0.003 . 446 47 46 LYS CA C 58.352 0.015 . 447 47 46 LYS CB C 32.994 0.027 . 448 47 46 LYS CG C 25.911 0.006 . 449 47 46 LYS CD C 29.125 0.010 . 450 47 46 LYS CE C 42.092 0.006 . 451 47 46 LYS N N 118.822 0.008 . 452 48 47 ALA H H 8.736 0.002 . 453 48 47 ALA HA H 3.575 0.009 . 454 48 47 ALA HB H 1.439 0.002 . 455 48 47 ALA CA C 55.102 0.016 . 456 48 47 ALA CB C 18.239 0.003 . 457 48 47 ALA N N 122.769 0.010 . 458 49 48 MET H H 8.000 0.003 . 459 49 48 MET HA H 4.169 0.000 . 460 49 48 MET HB2 H 2.313 0.008 . 461 49 48 MET HB3 H 2.274 0.000 . 462 49 48 MET HG2 H 2.925 0.000 . 463 49 48 MET HG3 H 2.774 0.002 . 464 49 48 MET HE H 2.155 0.000 . 465 49 48 MET CA C 58.869 0.010 . 466 49 48 MET CB C 32.511 0.022 . 467 49 48 MET CG C 32.527 0.001 . 468 49 48 MET CE C 17.100 0.000 . 469 49 48 MET N N 116.936 0.009 . 470 50 49 ALA H H 7.389 0.001 . 471 50 49 ALA HA H 4.401 0.002 . 472 50 49 ALA HB H 1.659 0.002 . 473 50 49 ALA CA C 55.265 0.017 . 474 50 49 ALA CB C 18.320 0.015 . 475 50 49 ALA N N 123.686 0.008 . 476 51 50 VAL H H 7.981 0.001 . 477 51 50 VAL HA H 3.437 0.002 . 478 51 50 VAL HB H 2.130 0.000 . 479 51 50 VAL HG1 H 0.818 0.007 . 480 51 50 VAL HG2 H 0.757 0.005 . 481 51 50 VAL CA C 66.975 0.013 . 482 51 50 VAL CB C 31.268 0.012 . 483 51 50 VAL CG1 C 23.219 0.005 . 484 51 50 VAL CG2 C 20.940 0.001 . 485 51 50 VAL N N 118.885 0.008 . 486 52 51 ALA H H 8.499 0.002 . 487 52 51 ALA HA H 3.990 0.006 . 488 52 51 ALA HB H 1.658 0.004 . 489 52 51 ALA CA C 56.056 0.097 . 490 52 51 ALA CB C 18.099 0.004 . 491 52 51 ALA N N 121.555 0.008 . 492 53 52 ALA H H 8.238 0.002 . 493 53 52 ALA HA H 4.346 0.001 . 494 53 52 ALA HB H 1.635 0.002 . 495 53 52 ALA CA C 55.454 0.037 . 496 53 52 ALA CB C 18.079 0.010 . 497 53 52 ALA N N 121.958 0.022 . 498 54 53 GLN H H 7.914 0.001 . 499 54 53 GLN HA H 4.157 0.001 . 500 54 53 GLN HB2 H 2.281 0.003 . 501 54 53 GLN HB3 H 2.191 0.004 . 502 54 53 GLN HG2 H 2.652 0.002 . 503 54 53 GLN HG3 H 2.529 0.002 . 504 54 53 GLN CA C 59.303 0.023 . 505 54 53 GLN CB C 28.684 0.013 . 506 54 53 GLN CG C 34.193 0.009 . 507 54 53 GLN N N 118.520 0.016 . 508 55 54 VAL H H 8.915 0.001 . 509 55 54 VAL HA H 3.673 0.002 . 510 55 54 VAL HB H 2.362 0.001 . 511 55 54 VAL HG1 H 1.115 0.001 . 512 55 54 VAL HG2 H 1.125 0.000 . 513 55 54 VAL CA C 67.521 0.005 . 514 55 54 VAL CB C 31.569 0.037 . 515 55 54 VAL CG1 C 24.730 0.005 . 516 55 54 VAL CG2 C 22.013 0.006 . 517 55 54 VAL N N 121.643 0.013 . 518 56 55 HIS H H 8.328 0.001 . 519 56 55 HIS HA H 4.314 0.001 . 520 56 55 HIS HB2 H 3.463 0.000 . 521 56 55 HIS HB3 H 3.237 0.000 . 522 56 55 HIS HD2 H 6.588 0.000 . 523 56 55 HIS HE1 H 7.754 0.000 . 524 56 55 HIS CA C 60.994 0.019 . 525 56 55 HIS CB C 30.226 0.025 . 526 56 55 HIS CD2 C 118.440 0.000 . 527 56 55 HIS CE1 C 138.377 0.000 . 528 56 55 HIS N N 120.993 0.007 . 529 57 56 ARG H H 7.849 0.001 . 530 57 56 ARG HA H 3.963 0.002 . 531 57 56 ARG HB2 H 1.985 0.003 . 532 57 56 ARG HB3 H 1.985 0.003 . 533 57 56 ARG HG2 H 1.793 0.002 . 534 57 56 ARG HG3 H 1.675 0.003 . 535 57 56 ARG HD2 H 3.239 0.002 . 536 57 56 ARG HD3 H 3.239 0.002 . 537 57 56 ARG CA C 59.269 0.018 . 538 57 56 ARG CB C 30.220 0.014 . 539 57 56 ARG CG C 27.215 0.006 . 540 57 56 ARG CD C 43.404 0.005 . 541 57 56 ARG N N 119.241 0.008 . 542 58 57 GLU H H 7.874 0.002 . 543 58 57 GLU HA H 3.944 0.003 . 544 58 57 GLU HB2 H 1.817 0.005 . 545 58 57 GLU HB3 H 1.437 0.000 . 546 58 57 GLU HG2 H 1.967 0.002 . 547 58 57 GLU HG3 H 1.369 0.002 . 548 58 57 GLU CA C 58.351 0.022 . 549 58 57 GLU CB C 30.571 0.039 . 550 58 57 GLU CG C 34.923 0.003 . 551 58 57 GLU N N 116.079 0.007 . 552 59 58 TYR H H 8.303 0.001 . 553 59 58 TYR HA H 4.686 0.001 . 554 59 58 TYR HB2 H 3.210 0.000 . 555 59 58 TYR HB3 H 2.578 0.000 . 556 59 58 TYR HD1 H 7.114 0.000 . 557 59 58 TYR HD2 H 7.114 0.000 . 558 59 58 TYR HE1 H 6.582 0.000 . 559 59 58 TYR HE2 H 6.582 0.000 . 560 59 58 TYR CA C 58.616 0.048 . 561 59 58 TYR CB C 40.589 0.013 . 562 59 58 TYR CD1 C 132.842 0.000 . 563 59 58 TYR CE1 C 117.705 0.000 . 564 59 58 TYR N N 112.274 0.008 . 565 60 59 GLN H H 8.382 0.001 . 566 60 59 GLN HA H 3.481 0.002 . 567 60 59 GLN HB2 H 2.269 0.002 . 568 60 59 GLN HB3 H 2.216 0.001 . 569 60 59 GLN HG2 H 2.207 0.000 . 570 60 59 GLN HG3 H 2.130 0.004 . 571 60 59 GLN CA C 57.418 0.028 . 572 60 59 GLN CB C 25.628 0.016 . 573 60 59 GLN CG C 34.631 0.003 . 574 60 59 GLN N N 115.629 0.008 . 575 61 60 VAL H H 6.532 0.002 . 576 61 60 VAL HA H 4.347 0.002 . 577 61 60 VAL HB H 1.696 0.003 . 578 61 60 VAL HG1 H 0.875 0.007 . 579 61 60 VAL HG2 H 0.875 0.007 . 580 61 60 VAL CA C 60.118 0.022 . 581 61 60 VAL CB C 35.547 0.002 . 582 61 60 VAL CG1 C 21.154 0.077 . 583 61 60 VAL N N 114.547 0.005 . 584 62 61 GLU H H 8.741 0.001 . 585 62 61 GLU HA H 4.270 0.001 . 586 62 61 GLU HB2 H 1.912 0.000 . 587 62 61 GLU HB3 H 1.912 0.000 . 588 62 61 GLU HG2 H 2.178 0.000 . 589 62 61 GLU HG3 H 1.954 0.002 . 590 62 61 GLU CA C 55.857 0.031 . 591 62 61 GLU CB C 30.334 0.035 . 592 62 61 GLU CG C 36.303 0.002 . 593 62 61 GLU N N 125.938 0.009 . 594 63 62 LEU H H 8.939 0.003 . 595 63 62 LEU HA H 4.845 0.002 . 596 63 62 LEU HB2 H 1.827 0.003 . 597 63 62 LEU HB3 H 1.224 0.002 . 598 63 62 LEU HG H 1.468 0.001 . 599 63 62 LEU HD1 H 0.753 0.000 . 600 63 62 LEU HD2 H 0.644 0.002 . 601 63 62 LEU CA C 50.751 0.003 . 602 63 62 LEU CB C 43.313 0.000 . 603 63 62 LEU CG C 26.887 0.000 . 604 63 62 LEU CD1 C 26.085 0.000 . 605 63 62 LEU CD2 C 24.870 0.000 . 606 63 62 LEU N N 127.837 0.009 . 607 64 63 PRO HA H 4.446 0.000 . 608 64 63 PRO HB2 H 2.480 0.001 . 609 64 63 PRO HB3 H 1.740 0.002 . 610 64 63 PRO HG2 H 2.029 0.003 . 611 64 63 PRO HG3 H 2.029 0.003 . 612 64 63 PRO HD2 H 4.054 0.003 . 613 64 63 PRO HD3 H 3.295 0.001 . 614 64 63 PRO CA C 62.060 0.057 . 615 64 63 PRO CB C 32.346 0.004 . 616 64 63 PRO CG C 27.821 0.006 . 617 64 63 PRO CD C 51.152 0.006 . 618 65 64 LEU H H 8.746 0.002 . 619 65 64 LEU HA H 3.772 0.003 . 620 65 64 LEU HB2 H 1.644 0.001 . 621 65 64 LEU HB3 H 1.410 0.001 . 622 65 64 LEU HG H 1.702 0.002 . 623 65 64 LEU HD1 H 0.940 0.000 . 624 65 64 LEU HD2 H 0.847 0.001 . 625 65 64 LEU CA C 58.426 0.015 . 626 65 64 LEU CB C 40.688 0.014 . 627 65 64 LEU CG C 27.401 0.007 . 628 65 64 LEU CD1 C 24.716 0.002 . 629 65 64 LEU CD2 C 24.005 0.006 . 630 65 64 LEU N N 126.325 0.009 . 631 66 65 LYS H H 8.551 0.001 . 632 66 65 LYS HA H 3.999 0.002 . 633 66 65 LYS HB2 H 1.831 0.000 . 634 66 65 LYS HB3 H 1.727 0.001 . 635 66 65 LYS HG2 H 1.384 0.000 . 636 66 65 LYS HG3 H 1.384 0.000 . 637 66 65 LYS HD2 H 1.655 0.002 . 638 66 65 LYS HD3 H 1.655 0.002 . 639 66 65 LYS HE2 H 2.936 0.001 . 640 66 65 LYS HE3 H 2.936 0.001 . 641 66 65 LYS CA C 59.383 0.015 . 642 66 65 LYS CB C 32.166 0.012 . 643 66 65 LYS CG C 24.846 0.011 . 644 66 65 LYS CD C 29.461 0.002 . 645 66 65 LYS CE C 41.929 0.007 . 646 66 65 LYS N N 114.157 0.009 . 647 67 66 VAL H H 7.190 0.002 . 648 67 66 VAL HA H 3.611 0.003 . 649 67 66 VAL HB H 1.785 0.002 . 650 67 66 VAL HG1 H 0.754 0.001 . 651 67 66 VAL HG2 H 0.103 0.002 . 652 67 66 VAL CA C 65.655 0.012 . 653 67 66 VAL CB C 31.425 0.033 . 654 67 66 VAL CG1 C 22.558 0.001 . 655 67 66 VAL CG2 C 19.541 0.002 . 656 67 66 VAL N N 119.827 0.011 . 657 68 67 LEU H H 6.936 0.002 . 658 68 67 LEU HA H 3.922 0.001 . 659 68 67 LEU HB2 H 1.470 0.000 . 660 68 67 LEU HB3 H 1.340 0.005 . 661 68 67 LEU HG H 1.292 0.004 . 662 68 67 LEU HD1 H 0.513 0.003 . 663 68 67 LEU HD2 H 0.241 0.001 . 664 68 67 LEU CA C 58.322 0.019 . 665 68 67 LEU CB C 41.911 0.011 . 666 68 67 LEU CG C 28.239 0.015 . 667 68 67 LEU CD1 C 25.325 0.008 . 668 68 67 LEU CD2 C 24.923 0.001 . 669 68 67 LEU N N 120.867 0.010 . 670 69 68 PHE H H 8.201 0.001 . 671 69 68 PHE HA H 4.265 0.001 . 672 69 68 PHE HB2 H 3.025 0.000 . 673 69 68 PHE HB3 H 2.972 0.000 . 674 69 68 PHE HD1 H 7.121 0.000 . 675 69 68 PHE HD2 H 7.121 0.000 . 676 69 68 PHE HE1 H 7.079 0.000 . 677 69 68 PHE HE2 H 7.079 0.000 . 678 69 68 PHE HZ H 7.159 0.000 . 679 69 68 PHE CA C 60.265 0.013 . 680 69 68 PHE CB C 38.725 0.009 . 681 69 68 PHE CD1 C 131.427 0.000 . 682 69 68 PHE CE1 C 130.970 0.000 . 683 69 68 PHE CZ C 129.008 0.000 . 684 69 68 PHE N N 112.682 0.009 . 685 70 69 ALA H H 7.448 0.001 . 686 70 69 ALA HA H 4.302 0.004 . 687 70 69 ALA HB H 1.561 0.002 . 688 70 69 ALA CA C 54.025 0.062 . 689 70 69 ALA CB C 19.656 0.006 . 690 70 69 ALA N N 118.803 0.012 . 691 71 70 GLN H H 7.561 0.004 . 692 71 70 GLN HA H 4.848 0.007 . 693 71 70 GLN HB2 H 2.058 0.001 . 694 71 70 GLN HB3 H 1.956 0.005 . 695 71 70 GLN HG2 H 2.279 0.007 . 696 71 70 GLN HG3 H 2.219 0.007 . 697 71 70 GLN CA C 53.120 0.030 . 698 71 70 GLN CB C 29.026 0.003 . 699 71 70 GLN CG C 33.569 0.002 . 700 71 70 GLN N N 116.280 0.007 . 701 72 71 PRO HA H 4.989 0.002 . 702 72 71 PRO HB2 H 2.669 0.004 . 703 72 71 PRO HB3 H 2.317 0.009 . 704 72 71 PRO HG2 H 2.285 0.003 . 705 72 71 PRO HG3 H 1.988 0.001 . 706 72 71 PRO HD2 H 3.584 0.003 . 707 72 71 PRO HD3 H 3.510 0.005 . 708 72 71 PRO CA C 64.307 0.043 . 709 72 71 PRO CB C 30.240 0.009 . 710 72 71 PRO CG C 27.632 0.007 . 711 72 71 PRO CD C 49.323 0.003 . 712 73 72 THR H H 8.303 0.003 . 713 73 72 THR HA H 5.198 0.000 . 714 73 72 THR HB H 4.691 0.003 . 715 73 72 THR HG1 H 5.559 0.000 . 716 73 72 THR HG2 H 1.075 0.003 . 717 73 72 THR CA C 59.292 0.019 . 718 73 72 THR CB C 72.314 0.021 . 719 73 72 THR CG2 C 21.461 0.017 . 720 73 72 THR N N 109.972 0.011 . 721 74 73 ILE H H 9.908 0.003 . 722 74 73 ILE HA H 3.061 0.001 . 723 74 73 ILE HB H 1.154 0.001 . 724 74 73 ILE HG12 H -0.130 0.005 . 725 74 73 ILE HG13 H -0.788 0.001 . 726 74 73 ILE HG2 H 0.686 0.002 . 727 74 73 ILE HD1 H 0.007 0.003 . 728 74 73 ILE CA C 66.019 0.017 . 729 74 73 ILE CB C 37.443 0.003 . 730 74 73 ILE CG1 C 28.815 0.002 . 731 74 73 ILE CG2 C 18.572 0.017 . 732 74 73 ILE CD1 C 13.305 0.001 . 733 74 73 ILE N N 125.105 0.010 . 734 75 74 LYS H H 9.024 0.001 . 735 75 74 LYS HA H 3.797 0.002 . 736 75 74 LYS HB2 H 1.720 0.003 . 737 75 74 LYS HB3 H 1.531 0.005 . 738 75 74 LYS HG2 H 1.398 0.000 . 739 75 74 LYS HG3 H 1.214 0.002 . 740 75 74 LYS HD2 H 1.549 0.001 . 741 75 74 LYS HD3 H 1.482 0.003 . 742 75 74 LYS HE2 H 2.904 0.001 . 743 75 74 LYS HE3 H 2.904 0.001 . 744 75 74 LYS CA C 60.205 0.006 . 745 75 74 LYS CB C 33.098 0.009 . 746 75 74 LYS CG C 24.794 0.003 . 747 75 74 LYS CD C 29.817 0.006 . 748 75 74 LYS CE C 42.213 0.006 . 749 75 74 LYS N N 119.445 0.041 . 750 76 75 ALA H H 7.621 0.001 . 751 76 75 ALA HA H 4.216 0.001 . 752 76 75 ALA HB H 1.534 0.002 . 753 76 75 ALA CA C 54.809 0.018 . 754 76 75 ALA CB C 19.422 0.012 . 755 76 75 ALA N N 119.581 0.009 . 756 77 76 LEU H H 8.915 0.001 . 757 77 76 LEU HA H 4.097 0.002 . 758 77 76 LEU HB2 H 1.916 0.004 . 759 77 76 LEU HB3 H 1.485 0.002 . 760 77 76 LEU HG H 2.106 0.000 . 761 77 76 LEU HD1 H 0.992 0.001 . 762 77 76 LEU HD2 H 0.917 0.002 . 763 77 76 LEU CA C 57.612 0.015 . 764 77 76 LEU CB C 42.192 0.012 . 765 77 76 LEU CG C 26.642 0.021 . 766 77 76 LEU CD1 C 25.120 0.034 . 767 77 76 LEU CD2 C 25.004 0.000 . 768 77 76 LEU N N 121.833 0.015 . 769 78 77 ALA H H 9.393 0.001 . 770 78 77 ALA HA H 3.751 0.002 . 771 78 77 ALA HB H 1.421 0.002 . 772 78 77 ALA CA C 55.117 0.041 . 773 78 77 ALA CB C 19.603 0.017 . 774 78 77 ALA N N 120.481 0.009 . 775 79 78 GLN H H 7.179 0.001 . 776 79 78 GLN HA H 4.069 0.001 . 777 79 78 GLN HB2 H 2.186 0.001 . 778 79 78 GLN HB3 H 2.186 0.001 . 779 79 78 GLN HG2 H 2.532 0.002 . 780 79 78 GLN HG3 H 2.373 0.002 . 781 79 78 GLN CA C 58.790 0.024 . 782 79 78 GLN CB C 28.256 0.012 . 783 79 78 GLN CG C 33.757 0.004 . 784 79 78 GLN N N 117.799 0.008 . 785 80 79 TYR H H 7.716 0.001 . 786 80 79 TYR HA H 3.982 0.003 . 787 80 79 TYR HB2 H 3.310 0.000 . 788 80 79 TYR HB3 H 3.077 0.000 . 789 80 79 TYR HD1 H 6.903 0.000 . 790 80 79 TYR HD2 H 6.903 0.000 . 791 80 79 TYR HE1 H 6.762 0.000 . 792 80 79 TYR HE2 H 6.762 0.000 . 793 80 79 TYR CA C 61.965 0.012 . 794 80 79 TYR CB C 38.227 0.018 . 795 80 79 TYR CD1 C 133.042 0.000 . 796 80 79 TYR CE1 C 118.047 0.000 . 797 80 79 TYR N N 121.754 0.008 . 798 81 80 VAL H H 8.536 0.001 . 799 81 80 VAL HA H 3.264 0.001 . 800 81 80 VAL HB H 1.816 0.004 . 801 81 80 VAL HG1 H 0.917 0.004 . 802 81 80 VAL HG2 H 0.217 0.001 . 803 81 80 VAL CA C 66.719 0.012 . 804 81 80 VAL CB C 32.032 0.022 . 805 81 80 VAL CG1 C 23.305 0.002 . 806 81 80 VAL CG2 C 20.561 0.003 . 807 81 80 VAL N N 117.864 0.005 . 808 82 81 ALA H H 8.420 0.001 . 809 82 81 ALA HA H 3.931 0.000 . 810 82 81 ALA HB H 1.441 0.000 . 811 82 81 ALA CA C 55.130 0.014 . 812 82 81 ALA CB C 18.588 0.003 . 813 82 81 ALA N N 121.044 0.005 . 814 83 82 THR H H 7.558 0.001 . 815 83 82 THR HA H 4.081 0.003 . 816 83 82 THR HB H 4.188 0.003 . 817 83 82 THR HG2 H 1.232 0.003 . 818 83 82 THR CA C 64.388 0.016 . 819 83 82 THR CB C 69.529 0.044 . 820 83 82 THR CG2 C 21.620 0.012 . 821 83 82 THR N N 109.020 0.008 . 822 84 83 ARG H H 7.368 0.002 . 823 84 83 ARG HA H 4.199 0.002 . 824 84 83 ARG HB2 H 1.926 0.004 . 825 84 83 ARG HB3 H 1.407 0.002 . 826 84 83 ARG HG2 H 1.369 0.001 . 827 84 83 ARG HG3 H 1.369 0.001 . 828 84 83 ARG HD2 H 2.857 0.003 . 829 84 83 ARG HD3 H 2.567 0.002 . 830 84 83 ARG CA C 56.279 0.007 . 831 84 83 ARG CB C 30.866 0.010 . 832 84 83 ARG CG C 27.020 0.003 . 833 84 83 ARG CD C 42.350 0.003 . 834 84 83 ARG N N 119.856 0.011 . 835 85 84 SER H H 7.783 0.003 . 836 85 84 SER HA H 4.301 0.001 . 837 85 84 SER HB2 H 3.907 0.004 . 838 85 84 SER HB3 H 3.761 0.002 . 839 85 84 SER CA C 58.927 0.010 . 840 85 84 SER CB C 63.778 0.011 . 841 85 84 SER N N 114.607 0.006 . 842 86 85 HIS HA H 4.608 0.000 . 843 86 85 HIS HB2 H 3.130 0.000 . 844 86 85 HIS HB3 H 3.080 0.000 . 845 86 85 HIS CA C 56.102 0.058 . 846 86 85 HIS CB C 30.233 0.000 . 847 87 86 HIS H H 8.102 0.001 . 848 87 86 HIS HA H 4.421 0.000 . 849 87 86 HIS HB2 H 3.189 0.000 . 850 87 86 HIS HB3 H 3.055 0.000 . 851 87 86 HIS CA C 57.381 0.004 . 852 87 86 HIS CB C 30.430 0.023 . 853 87 86 HIS N N 125.453 0.007 . stop_ save_