data_4149 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Gallium-Substituted Putidaredoxin Mutant: GaPdx C85S ; _BMRB_accession_number 4149 _BMRB_flat_file_name bmr4149.str _Entry_type original _Submission_date 1998-06-08 _Accession_date 1998-06-08 _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 Pochapsky Thomas C. . 2 Kuti Miklos . . 3 Kazanis Sophia . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 582 "13C chemical shifts" 446 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-02-03 original author . stop_ _Original_release_date 1999-02-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Pochapsky, T.C., Kuti, M., Kazanis, S., "Solution Structure of Gallium-Substituted Putidaredoxin Mutant: GaPdx C85S," J. Biomol. NMR 12, 407-415 (1998). ; _Citation_title ; Solution Structure of Gallium-Substituted Putidaredoxin Mutant: GaPdx C85S ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99052113 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pochapsky Thomas C. . 2 Kuti Miklos . . 3 Kazanis Sophia . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of Biomolecular NMR' _Journal_volume 12 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 407 _Page_last 415 _Year 1998 _Details . loop_ _Keyword 'cytochrome P450' 'electron transfer' Ferredoxin gallium metalloprotein, 'metal substitution' rubredoxin stop_ save_ ################################## # Molecular system description # ################################## save_system_GaPdx _Saveframe_category molecular_system _Mol_system_name 'gallium putidaredoxin' _Abbreviation_common GaPdx _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Pdx-protein $Pdx-protein entity_GA $entity_GA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'electron transfer protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Pdx-protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common putidaredoxin _Name_variant C85S _Abbreviation_common Pdx _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; SKVVYVSHDGTRRELDVADG VSLMQAAVSNGIYDIVGDCG GSASCATCHVYVNEAFTDKV PAANEREIGMLECVTAELKP NSRLSCQIIMTPELDGIVVD VPDRQW ; loop_ _Residue_seq_code _Residue_label 1 SER 2 LYS 3 VAL 4 VAL 5 TYR 6 VAL 7 SER 8 HIS 9 ASP 10 GLY 11 THR 12 ARG 13 ARG 14 GLU 15 LEU 16 ASP 17 VAL 18 ALA 19 ASP 20 GLY 21 VAL 22 SER 23 LEU 24 MET 25 GLN 26 ALA 27 ALA 28 VAL 29 SER 30 ASN 31 GLY 32 ILE 33 TYR 34 ASP 35 ILE 36 VAL 37 GLY 38 ASP 39 CYS 40 GLY 41 GLY 42 SER 43 ALA 44 SER 45 CYS 46 ALA 47 THR 48 CYS 49 HIS 50 VAL 51 TYR 52 VAL 53 ASN 54 GLU 55 ALA 56 PHE 57 THR 58 ASP 59 LYS 60 VAL 61 PRO 62 ALA 63 ALA 64 ASN 65 GLU 66 ARG 67 GLU 68 ILE 69 GLY 70 MET 71 LEU 72 GLU 73 CYS 74 VAL 75 THR 76 ALA 77 GLU 78 LEU 79 LYS 80 PRO 81 ASN 82 SER 83 ARG 84 LEU 85 SER 86 CYS 87 GLN 88 ILE 89 ILE 90 MET 91 THR 92 PRO 93 GLU 94 LEU 95 ASP 96 GLY 97 ILE 98 VAL 99 VAL 100 ASP 101 VAL 102 PRO 103 ASP 104 ARG 105 GLN 106 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-13 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 1551 "P450 reductase" 100.00 106 98.11 99.06 1.93e-69 BMRB 2278 putidaredoxin 100.00 106 98.11 99.06 1.93e-69 BMRB 4154 putidaredoxin 100.00 106 99.06 99.06 7.48e-70 PDB 1GPX "C85s Gapdx, Nmr, 20 Structures" 100.00 106 100.00 100.00 8.07e-71 PDB 1OQQ "Crystal Structure Of C73sC85S MUTANT OF PUTIDAREDOXIN, A [2FE-2s] Ferredoxin From Pseudomonas Putida, At 1.47a Resolution" 100.00 106 99.06 99.06 8.16e-70 PDB 1OQR "Crystal Structure Of C73s Mutant Of Putidaredoxin, A [2fe- 2s] Ferredoxin From Pseudomonas Putida, At 1.65a Resolution" 100.00 106 98.11 98.11 1.47e-68 PDB 1PDX Putidaredoxin 100.00 106 99.06 99.06 7.48e-70 PDB 1PUT "An Nmr-Derived Model For The Solution Structure Of Oxidized Putidaredoxin, A 2fe, 2-S Ferredoxin From Pseudomonas" 100.00 106 98.11 99.06 1.93e-69 PDB 1R7S "Putidaredoxin (Fe2s2 Ferredoxin), C73g Mutant" 100.00 106 98.11 98.11 3.12e-68 PDB 1XLN "Crystal Structure Of Oxidized C73sC85S PUTIDAREDOXIN, A [2fe-2s] Ferredoxin From Pseudomonas Putida" 100.00 106 99.06 99.06 8.16e-70 PDB 1XLO "Structure Of Reduced C73s/c85s Putidaredoxin, A [2fe-2s] Ferredoxin From Pseudomonas Putida" 100.00 106 99.06 99.06 8.16e-70 PDB 1XLP "Structure Of Oxidized C73s Putidaredoxin From Pseudomonas Putida" 100.00 106 98.11 98.11 1.47e-68 PDB 1XLQ "Crystal Structure Of Reduced C73s Putidaredoxin From Pseudomonas Putida" 100.00 106 98.11 98.11 1.47e-68 PDB 1YJI "Rdc-Refined Solution Nmr Structure Of Reduced Putidaredoxin" 100.00 106 99.06 99.06 7.48e-70 PDB 1YJJ "Rdc-Refined Solution Nmr Structure Of Oxidized Putidaredoxin" 100.00 106 99.06 99.06 7.48e-70 PDB 2M56 "The Structure Of The Complex Of Cytochrome P450cam And Its Electron Donor Putidaredoxin Determined By Paramagnetic Nmr Spectros" 100.00 106 98.11 98.11 1.47e-68 PDB 3LB8 "Crystal Structure Of The Covalent Putidaredoxin Reductase- Putidaredoxin Complex" 100.00 106 99.06 99.06 8.16e-70 PDB 3W9C "Crystal Structure Of The Electron Transfer Complex Of Cytochrome P450cam With Putidaredoxin" 100.00 108 98.11 98.11 1.37e-68 PDB 4JWS "Crystal Structure Of Cytochrome P450cam-putidaredoxin Complex" 100.00 112 99.06 99.06 8.35e-70 PDB 4JWU "Crystal Structure Of Cytochrome P450cam-putidaredoxin Complex" 100.00 113 97.17 97.17 4.98e-67 PDB 4JX1 "Crystal Structure Of Reduced Cytochrome P450cam-putidaredoxin Complex Bound To Camphor And 5-exo-hydroxycamphor" 100.00 113 97.17 97.17 4.98e-67 DBJ BAA00414 "putidaredoxin [Pseudomonas putida]" 100.00 107 99.06 99.06 7.55e-70 DBJ BAN13288 "putidaredoxin [Pseudomonas putida]" 100.00 107 99.06 99.06 7.55e-70 GB AAA25759 "putidaredoxin [Pseudomonas putida]" 100.00 107 99.06 99.06 7.55e-70 REF WP_032492635 "putidaredoxin [Pseudomonas putida]" 100.00 107 99.06 99.06 7.55e-70 REF YP_009083114 "putidaredoxin [Pseudomonas putida]" 100.00 107 99.06 99.06 7.55e-70 SP P00259 "RecName: Full=Putidaredoxin; Short=PDX" 100.00 107 99.06 99.06 7.55e-70 stop_ save_ ############# # Ligands # ############# save_GA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'GALLIUM (III) ION' _BMRB_code GA _PDB_code GA _Molecular_mass 69.723 _Mol_charge 3 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons GA GA GA . 3 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Pdx-protein 'Pseudomonas putida' 303 Eubacteria . Pseudomonas putida 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 $Pdx-protein recombinant_technology . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $system_GaPdx 2 mM . 'Tris buffer' 0.01 M . mercapatoethanol . trace . stop_ save_ ############################# # NMR applied experiments # ############################# save_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_one save_ save_Flipback_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'Flipback NOESY' _Sample_label $sample_one save_ save_15N-edited_NOESY,TOCSY_(3D)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY,TOCSY (3D)' _Sample_label $sample_one save_ save_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_one save_ save_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_one save_ save_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_one save_ save_13C-edited_NOESY_(3D)_7 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited NOESY (3D)' _Sample_label $sample_one save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'Flipback NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY,TOCSY (3D)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited NOESY (3D)' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 0.1 pH temperature 298 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label TSP C 13 'methyl carbons' ppm 0.0 . indirect . . . 0.25144954 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 external direct . . . 1.000000000 $entry_citation $entry_citation TMS N 15 nitrogen ppm 0.0 . indirect . . . 0.1013291444 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name Pdx-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 . 1 SER HA H 4.09 0.02 1 2 . 1 SER HB2 H 3.61 0.02 1 3 . 1 SER HB3 H 3.78 0.02 1 4 . 1 SER C C 169.6 0.1 1 5 . 1 SER CA C 57.9 0.1 1 6 . 1 SER CB C 63.8 0.1 1 7 . 2 LYS H H 9.35 0.02 1 8 . 2 LYS HA H 4.94 0.02 1 9 . 2 LYS HB2 H 1.74 0.02 1 10 . 2 LYS HB3 H 1.52 0.02 1 11 . 2 LYS HG2 H 1.36 0.02 2 12 . 2 LYS HG3 H 1.23 0.02 2 13 . 2 LYS HD2 H 1.49 0.02 2 14 . 2 LYS HD3 H 1.59 0.02 2 15 . 2 LYS HE2 H 2.85 0.02 1 16 . 2 LYS HE3 H 2.85 0.02 1 17 . 2 LYS C C 174.5 0.1 1 18 . 2 LYS CA C 56.5 0.1 1 19 . 2 LYS CB C 33.3 0.1 1 20 . 2 LYS CG C 24.5 0.1 1 21 . 2 LYS CD C 28.5 0.1 1 22 . 2 LYS CE C 41.4 0.1 1 23 . 2 LYS N N 127.8 0.1 1 24 . 3 VAL H H 8.62 0.02 1 25 . 3 VAL HA H 4.48 0.02 1 26 . 3 VAL HB H 1.62 0.02 1 27 . 3 VAL HG1 H 0.49 0.02 1 28 . 3 VAL HG2 H 0.69 0.02 1 29 . 3 VAL C C 173.5 0.1 1 30 . 3 VAL CA C 59.8 0.1 1 31 . 3 VAL CB C 35.1 0.1 1 32 . 3 VAL CG1 C 21.0 0.1 1 33 . 3 VAL CG2 C 22.6 0.1 1 34 . 3 VAL N N 123.9 0.1 1 35 . 4 VAL H H 8.83 0.02 1 36 . 4 VAL HA H 4.68 0.02 1 37 . 4 VAL HB H 2.02 0.02 1 38 . 4 VAL HG1 H 0.75 0.02 1 39 . 4 VAL HG2 H 0.72 0.02 1 40 . 4 VAL C C 174.0 0.1 1 41 . 4 VAL CA C 60.7 0.1 1 42 . 4 VAL CB C 32.8 0.1 1 43 . 4 VAL CG1 C 21.0 0.1 1 44 . 4 VAL CG2 C 20.1 0.1 1 45 . 4 VAL N N 127.5 0.1 1 46 . 5 TYR H H 8.91 0.02 1 47 . 5 TYR HA H 4.98 0.02 1 48 . 5 TYR HB2 H 2.63 0.02 1 49 . 5 TYR HB3 H 2.81 0.02 1 50 . 5 TYR HD1 H 6.77 0.02 1 51 . 5 TYR HD2 H 6.77 0.02 1 52 . 5 TYR HE1 H 6.34 0.02 1 53 . 5 TYR HE2 H 6.34 0.02 1 54 . 5 TYR C C 176.5 0.1 1 55 . 5 TYR CA C 56.4 0.1 1 56 . 5 TYR CB C 40.2 0.1 1 57 . 5 TYR CD1 C 132.6 0.1 1 58 . 5 TYR CD2 C 132.6 0.1 1 59 . 5 TYR CE1 C 117.5 0.1 1 60 . 5 TYR CE2 C 117.5 0.1 1 61 . 5 TYR N N 126.7 0.1 1 62 . 6 VAL H H 9.47 0.02 1 63 . 6 VAL HA H 4.84 0.02 1 64 . 6 VAL HB H 2.31 0.02 1 65 . 6 VAL HG1 H 0.94 0.02 1 66 . 6 VAL HG2 H 0.77 0.02 1 67 . 6 VAL C C 176.4 0.1 1 68 . 6 VAL CA C 61.2 0.1 1 69 . 6 VAL CB C 32.0 0.1 1 70 . 6 VAL CG1 C 21.0 0.1 1 71 . 6 VAL CG2 C 21.8 0.1 1 72 . 6 VAL N N 128.3 0.1 1 73 . 7 SER H H 8.87 0.02 1 74 . 7 SER HA H 4.68 0.02 1 75 . 7 SER HB2 H 3.92 0.02 1 76 . 7 SER HB3 H 3.75 0.02 1 77 . 7 SER CA C 58.2 0.1 1 78 . 7 SER CB C 63.9 0.1 1 79 . 7 SER N N 123.2 0.1 1 80 . 8 HIS H H 8.11 0.02 1 81 . 8 HIS HA H 4.47 0.02 1 82 . 8 HIS HB2 H 3.15 0.02 2 83 . 8 HIS HB3 H 3.29 0.02 2 84 . 8 HIS HD1 H 9.03 0.02 1 85 . 8 HIS HD2 H 7.10 0.02 1 86 . 8 HIS HE1 H 7.83 0.02 1 87 . 8 HIS C C 175.4 0.1 1 88 . 8 HIS CA C 58.7 0.1 1 89 . 8 HIS CB C 29.5 0.1 1 90 . 8 HIS CD2 C 120.1 0.1 1 91 . 8 HIS CE1 C 138.1 0.1 1 92 . 8 HIS N N 122.9 0.1 1 93 . 9 ASP H H 7.44 0.02 1 94 . 9 ASP HA H 4.41 0.02 1 95 . 9 ASP HB2 H 2.26 0.02 1 96 . 9 ASP HB3 H 2.96 0.02 1 97 . 9 ASP C C 176.7 0.1 1 98 . 9 ASP CA C 52.7 0.1 1 99 . 9 ASP CB C 39.6 0.1 1 100 . 9 ASP N N 117.9 0.1 1 101 . 10 GLY H H 8.11 0.02 1 102 . 10 GLY HA2 H 4.28 0.02 1 103 . 10 GLY HA3 H 3.50 0.02 1 104 . 10 GLY C C 174.7 0.1 1 105 . 10 GLY CA C 44.7 0.1 1 106 . 10 GLY N N 109.4 0.1 1 107 . 11 THR H H 7.99 0.02 1 108 . 11 THR HA H 4.00 0.02 1 109 . 11 THR HB H 4.12 0.02 1 110 . 11 THR HG2 H 1.18 0.02 1 111 . 11 THR C C 173.1 0.1 1 112 . 11 THR CA C 63.8 0.1 1 113 . 11 THR CB C 68.9 0.1 1 114 . 11 THR CG2 C 21.4 0.1 1 115 . 11 THR N N 119.2 0.1 1 116 . 12 ARG H H 8.71 0.02 1 117 . 12 ARG HA H 5.06 0.02 1 118 . 12 ARG HB2 H 1.69 0.02 2 119 . 12 ARG HB3 H 1.70 0.02 2 120 . 12 ARG HG2 H 1.70 0.02 2 121 . 12 ARG HG3 H 1.41 0.02 2 122 . 12 ARG HD2 H 3.08 0.02 2 123 . 12 ARG HD3 H 3.33 0.02 2 124 . 12 ARG HE H 7.42 0.02 1 125 . 12 ARG C C 175.7 0.1 1 126 . 12 ARG CA C 55.0 0.1 1 127 . 12 ARG CB C 32.8 0.1 1 128 . 12 ARG CG C 28.0 0.1 1 129 . 12 ARG CD C 43.4 0.1 1 130 . 12 ARG N N 126.5 0.1 1 131 . 12 ARG NE N 83.6 0.1 1 132 . 13 ARG H H 9.04 0.02 1 133 . 13 ARG HA H 4.64 0.02 1 134 . 13 ARG HB2 H 1.70 0.04 1 135 . 13 ARG HB3 H 1.70 0.04 1 136 . 13 ARG HG2 H 1.41 0.02 2 137 . 13 ARG HG3 H 1.48 0.02 2 138 . 13 ARG HD2 H 2.96 0.02 2 139 . 13 ARG HD3 H 3.08 0.02 2 140 . 13 ARG HE H 7.31 0.02 1 141 . 13 ARG C C 173.6 0.1 1 142 . 13 ARG CA C 54.6 0.1 1 143 . 13 ARG CB C 32.5 0.1 1 144 . 13 ARG CG C 27.5 0.1 1 145 . 13 ARG CD C 41.9 0.1 1 146 . 13 ARG N N 125.7 0.1 1 147 . 13 ARG NE N 83.9 0.1 1 148 . 14 GLU H H 8.69 0.02 1 149 . 14 GLU HA H 5.19 0.02 1 150 . 14 GLU HB2 H 1.91 0.02 2 151 . 14 GLU HB3 H 1.90 0.02 2 152 . 14 GLU HG2 H 2.02 0.02 2 153 . 14 GLU HG3 H 2.17 0.02 2 154 . 14 GLU C C 175.4 0.1 1 155 . 14 GLU CA C 54.7 0.1 1 156 . 14 GLU CB C 31.1 0.1 1 157 . 14 GLU CG C 36.7 0.1 1 158 . 14 GLU N N 125.4 0.1 1 159 . 15 LEU H H 9.44 0.02 1 160 . 15 LEU HA H 4.72 0.02 1 161 . 15 LEU HB2 H 1.36 0.02 1 162 . 15 LEU HB3 H 1.56 0.02 1 163 . 15 LEU HG H 1.50 0.02 1 164 . 15 LEU HD1 H 0.68 0.02 1 165 . 15 LEU HD2 H 0.77 0.02 1 166 . 15 LEU C C 174.8 0.1 1 167 . 15 LEU CA C 53.0 0.1 1 168 . 15 LEU CB C 45.5 0.1 1 169 . 15 LEU CG C 26.5 0.1 1 170 . 15 LEU CD1 C 25.6 0.1 1 171 . 15 LEU CD2 C 23.5 0.1 1 172 . 15 LEU N N 126.9 0.1 1 173 . 16 ASP H H 8.37 0.02 1 174 . 16 ASP HA H 4.96 0.02 1 175 . 16 ASP HB2 H 2.62 0.02 2 176 . 16 ASP HB3 H 2.36 0.02 2 177 . 16 ASP C C 175.2 0.1 1 178 . 16 ASP CA C 53.6 0.1 1 179 . 16 ASP CB C 42.0 0.1 1 180 . 16 ASP N N 122.2 0.1 1 181 . 17 VAL H H 9.11 0.02 1 182 . 17 VAL HA H 4.09 0.02 1 183 . 17 VAL HB H 1.81 0.02 1 184 . 17 VAL HG1 H 0.86 0.02 1 185 . 17 VAL HG2 H 0.77 0.02 1 186 . 17 VAL C C 174.5 0.1 1 187 . 17 VAL CA C 61.1 0.1 1 188 . 17 VAL CB C 34.4 0.1 1 189 . 17 VAL CG1 C 21.7 0.1 1 190 . 17 VAL CG2 C 22.3 0.1 1 191 . 17 VAL N N 126.8 0.1 1 192 . 18 ALA H H 8.48 0.02 1 193 . 18 ALA HA H 4.15 0.02 1 194 . 18 ALA HB H 1.31 0.02 1 195 . 18 ALA C C 175.7 0.1 1 196 . 18 ALA CA C 51.7 0.1 1 197 . 18 ALA CB C 18.8 0.1 1 198 . 18 ALA N N 132.2 0.1 1 199 . 19 ASP H H 7.88 0.02 1 200 . 19 ASP HA H 4.11 0.02 1 201 . 19 ASP HB2 H 2.39 0.02 1 202 . 19 ASP HB3 H 2.63 0.02 1 203 . 19 ASP C C 178.2 0.1 1 204 . 19 ASP CA C 55.2 0.1 1 205 . 19 ASP CB C 40.0 0.1 1 206 . 19 ASP N N 119.3 0.1 1 207 . 20 GLY H H 9.03 0.02 1 208 . 20 GLY HA2 H 4.30 0.02 1 209 . 20 GLY HA3 H 3.46 0.02 1 210 . 20 GLY C C 173.6 0.1 1 211 . 20 GLY CA C 45.0 0.1 1 212 . 20 GLY N N 110.8 0.1 1 213 . 21 VAL H H 7.48 0.02 1 214 . 21 VAL HA H 4.15 0.02 1 215 . 21 VAL HB H 2.14 0.02 1 216 . 21 VAL HG1 H 1.08 0.02 1 217 . 21 VAL HG2 H 0.86 0.02 1 218 . 21 VAL C C 175.4 0.1 1 219 . 21 VAL CA C 61.1 0.1 1 220 . 21 VAL CB C 32.6 0.1 1 221 . 21 VAL CG1 C 21.0 0.1 1 222 . 21 VAL CG2 C 21.5 0.1 1 223 . 21 VAL N N 123.2 0.1 1 224 . 22 SER H H 8.76 0.02 1 225 . 22 SER HA H 5.47 0.02 1 226 . 22 SER HB2 H 3.84 0.02 1 227 . 22 SER HB3 H 4.29 0.02 1 228 . 22 SER C C 175.2 0.1 1 229 . 22 SER CA C 56.9 0.1 1 230 . 22 SER CB C 65.4 0.1 1 231 . 22 SER N N 122.0 0.1 1 232 . 23 LEU H H 8.55 0.02 1 233 . 23 LEU HA H 4.10 0.02 1 234 . 23 LEU HB2 H 1.98 0.02 1 235 . 23 LEU HB3 H 1.62 0.02 1 236 . 23 LEU HG H 1.81 0.02 1 237 . 23 LEU HD1 H 0.75 0.02 1 238 . 23 LEU HD2 H 0.76 0.02 1 239 . 23 LEU C C 180.1 0.1 1 240 . 23 LEU CA C 57.8 0.1 1 241 . 23 LEU CB C 40.9 0.1 1 242 . 23 LEU CG C 28.4 0.1 1 243 . 23 LEU CD1 C 24.6 0.1 1 244 . 23 LEU CD2 C 23.4 0.1 1 245 . 23 LEU N N 120.0 0.1 1 246 . 24 MET H H 7.08 0.02 1 247 . 24 MET HA H 4.16 0.02 1 248 . 24 MET HB2 H 1.70 0.02 1 249 . 24 MET HB3 H 2.40 0.02 1 250 . 24 MET HG2 H 2.87 0.02 2 251 . 24 MET HG3 H 2.59 0.02 2 252 . 24 MET HE H 1.91 0.02 1 253 . 24 MET C C 176.3 0.1 1 254 . 24 MET CA C 57.9 0.1 1 255 . 24 MET CB C 30.7 0.1 1 256 . 24 MET CG C 31.7 0.1 1 257 . 24 MET CE C 17.4 0.1 1 258 . 24 MET N N 120.3 0.1 1 259 . 25 GLN H H 7.94 0.02 1 260 . 25 GLN HA H 3.84 0.02 1 261 . 25 GLN HB2 H 2.20 0.02 1 262 . 25 GLN HB3 H 2.02 0.02 1 263 . 25 GLN HG2 H 2.22 0.02 1 264 . 25 GLN HG3 H 2.39 0.02 1 265 . 25 GLN HE21 H 7.51 0.02 2 266 . 25 GLN HE22 H 6.90 0.02 2 267 . 25 GLN C C 179.3 0.1 1 268 . 25 GLN CA C 58.5 0.1 1 269 . 25 GLN CB C 27.8 0.1 1 270 . 25 GLN CG C 33.8 0.1 1 271 . 25 GLN CD C 179.9 0.1 1 272 . 25 GLN N N 121.8 0.1 1 273 . 25 GLN NE2 N 113.5 0.1 1 274 . 26 ALA H H 8.11 0.02 1 275 . 26 ALA HA H 4.09 0.02 1 276 . 26 ALA HB H 1.45 0.02 1 277 . 26 ALA C C 179.3 0.1 1 278 . 26 ALA CA C 54.5 0.1 1 279 . 26 ALA CB C 18.9 0.1 1 280 . 26 ALA N N 121.8 0.1 1 281 . 27 ALA H H 7.42 0.02 1 282 . 27 ALA HA H 3.46 0.02 1 283 . 27 ALA HB H 0.92 0.02 1 284 . 27 ALA C C 180.0 0.1 1 285 . 27 ALA CA C 54.8 0.1 1 286 . 27 ALA CB C 17.5 0.1 1 287 . 27 ALA N N 122.3 0.1 1 288 . 28 VAL H H 8.46 0.02 1 289 . 28 VAL HA H 3.87 0.02 1 290 . 28 VAL HB H 2.09 0.02 1 291 . 28 VAL HG1 H 0.97 0.02 1 292 . 28 VAL HG2 H 1.07 0.02 1 293 . 28 VAL C C 180.2 0.1 1 294 . 28 VAL CA C 65.6 0.1 1 295 . 28 VAL CB C 31.9 0.1 1 296 . 28 VAL CG1 C 21.0 0.1 1 297 . 28 VAL CG2 C 22.9 0.1 1 298 . 28 VAL N N 120.5 0.1 1 299 . 29 SER H H 8.44 0.02 1 300 . 29 SER HA H 4.25 0.02 1 301 . 29 SER HB2 H 3.95 0.02 2 302 . 29 SER HB3 H 3.94 0.02 2 303 . 29 SER C C 174.8 0.1 1 304 . 29 SER CA C 61.2 0.1 1 305 . 29 SER CB C 63.5 0.1 1 306 . 29 SER N N 116.8 0.1 1 307 . 30 ASN H H 7.28 0.02 1 308 . 30 ASN HA H 4.80 0.02 1 309 . 30 ASN HB2 H 2.73 0.02 1 310 . 30 ASN HB3 H 2.42 0.02 1 311 . 30 ASN HD21 H 7.42 0.02 2 312 . 30 ASN HD22 H 8.22 0.02 2 313 . 30 ASN C C 174.3 0.1 1 314 . 30 ASN CA C 53.1 0.1 1 315 . 30 ASN CB C 40.8 0.1 1 316 . 30 ASN CG C 177.6 0.1 1 317 . 30 ASN N N 116.5 0.1 1 318 . 30 ASN ND2 N 118.0 0.1 1 319 . 31 GLY H H 7.69 0.02 1 320 . 31 GLY HA2 H 3.91 0.02 2 321 . 31 GLY HA3 H 3.89 0.02 2 322 . 31 GLY C C 174.6 0.1 1 323 . 31 GLY CA C 46.6 0.1 1 324 . 31 GLY N N 108.7 0.1 1 325 . 32 ILE H H 7.95 0.02 1 326 . 32 ILE HA H 3.63 0.02 1 327 . 32 ILE HB H 1.23 0.02 1 328 . 32 ILE HG12 H 0.87 0.02 1 329 . 32 ILE HG13 H 0.77 0.02 1 330 . 32 ILE HG2 H 0.29 0.02 1 331 . 32 ILE HD1 H 0.23 0.02 1 332 . 32 ILE C C 176.0 0.1 1 333 . 32 ILE CA C 61.9 0.1 1 334 . 32 ILE CB C 36.7 0.1 1 335 . 32 ILE CG1 C 27.5 0.1 1 336 . 32 ILE CG2 C 16.1 0.1 1 337 . 32 ILE CD1 C 11.7 0.1 1 338 . 32 ILE N N 120.5 0.1 1 339 . 33 TYR H H 7.60 0.02 1 340 . 33 TYR HA H 4.78 0.02 1 341 . 33 TYR HB2 H 3.10 0.02 1 342 . 33 TYR HB3 H 2.61 0.02 1 343 . 33 TYR HD1 H 6.88 0.02 1 344 . 33 TYR HD2 H 6.88 0.02 1 345 . 33 TYR HE1 H 6.69 0.02 1 346 . 33 TYR HE2 H 6.69 0.02 1 347 . 33 TYR C C 174.9 0.1 1 348 . 33 TYR CA C 59.0 0.1 1 349 . 33 TYR CB C 38.9 0.1 1 350 . 33 TYR CD1 C 131.8 0.1 1 351 . 33 TYR CD2 C 131.8 0.1 1 352 . 33 TYR CE1 C 118.5 0.1 1 353 . 33 TYR CE2 C 118.5 0.1 1 354 . 33 TYR N N 125.0 0.1 1 355 . 34 ASP H H 8.42 0.02 1 356 . 34 ASP HA H 4.59 0.02 1 357 . 34 ASP HB2 H 2.65 0.02 2 358 . 34 ASP HB3 H 2.61 0.02 2 359 . 34 ASP C C 175.4 0.1 1 360 . 34 ASP CA C 53.9 0.1 1 361 . 34 ASP CB C 40.8 0.1 1 362 . 34 ASP N N 119.4 0.1 1 363 . 35 ILE H H 7.61 0.02 1 364 . 35 ILE HA H 4.18 0.02 1 365 . 35 ILE HB H 1.71 0.02 1 366 . 35 ILE HG12 H 1.39 0.02 2 367 . 35 ILE HG13 H 1.00 0.02 2 368 . 35 ILE HG2 H 0.78 0.02 1 369 . 35 ILE HD1 H 0.73 0.02 1 370 . 35 ILE C C 175.1 0.1 1 371 . 35 ILE CA C 61.3 0.1 1 372 . 35 ILE CB C 39.3 0.1 1 373 . 35 ILE CG1 C 27.1 0.1 1 374 . 35 ILE CG2 C 17.5 0.1 1 375 . 35 ILE CD1 C 13.2 0.1 1 376 . 35 ILE N N 118.7 0.1 1 377 . 36 VAL H H 8.21 0.02 1 378 . 36 VAL HA H 4.13 0.02 1 379 . 36 VAL HB H 2.02 0.02 1 380 . 36 VAL HG1 H 0.89 0.02 1 381 . 36 VAL HG2 H 0.88 0.02 1 382 . 36 VAL C C 175.8 0.1 1 383 . 36 VAL CA C 60.7 0.1 1 384 . 36 VAL CB C 32.5 0.1 1 385 . 36 VAL CG1 C 21.1 0.1 1 386 . 36 VAL CG2 C 20.3 0.1 1 387 . 36 VAL N N 125.4 0.1 1 388 . 37 GLY H H 8.09 0.02 1 389 . 37 GLY HA2 H 3.86 0.02 2 390 . 37 GLY HA3 H 3.91 0.02 2 391 . 37 GLY C C 172.5 0.1 1 392 . 37 GLY CA C 44.7 0.1 1 393 . 37 GLY N N 112.4 0.1 1 394 . 38 ASP H H 8.07 0.02 1 395 . 38 ASP HA H 4.70 0.02 1 396 . 38 ASP HB2 H 2.67 0.02 2 397 . 38 ASP HB3 H 2.60 0.02 2 398 . 38 ASP C C 176.5 0.1 1 399 . 38 ASP CA C 53.1 0.1 1 400 . 38 ASP CB C 41.1 0.1 1 401 . 38 ASP N N 119.7 0.1 1 402 . 39 CYS H H 8.10 0.02 1 403 . 39 CYS HA H 4.66 0.02 1 404 . 39 CYS HB2 H 2.77 0.02 2 405 . 39 CYS HB3 H 3.38 0.02 2 406 . 39 CYS C C 175.6 0.1 1 407 . 39 CYS CA C 59.2 0.1 1 408 . 39 CYS CB C 30.4 0.1 1 409 . 39 CYS N N 122.8 0.1 1 410 . 40 GLY H H 8.40 0.02 1 411 . 40 GLY HA2 H 3.96 0.02 2 412 . 40 GLY HA3 H 3.88 0.02 2 413 . 40 GLY C C 174.7 0.1 1 414 . 40 GLY CA C 45.4 0.1 1 415 . 40 GLY N N 110.5 0.1 1 416 . 41 GLY H H 8.14 0.02 1 417 . 41 GLY HA2 H 4.07 0.02 2 418 . 41 GLY HA3 H 3.87 0.02 2 419 . 41 GLY CA C 45.2 0.1 1 420 . 41 GLY N N 110.2 0.1 1 421 . 42 SER H H 8.35 0.02 1 422 . 42 SER HA H 4.40 0.02 1 423 . 42 SER HB2 H 3.94 0.02 1 424 . 42 SER HB3 H 3.89 0.02 1 425 . 42 SER C C 174.3 0.1 1 426 . 42 SER CA C 58.7 0.1 1 427 . 42 SER CB C 63.5 0.1 1 428 . 42 SER N N 112.5 0.1 1 429 . 43 ALA H H 8.16 0.02 1 430 . 43 ALA HA H 4.36 0.02 1 431 . 43 ALA HB H 1.41 0.02 1 432 . 43 ALA C C 177.3 0.1 1 433 . 43 ALA CA C 52.3 0.1 1 434 . 43 ALA CB C 19.0 0.1 1 435 . 43 ALA N N 125.6 0.1 1 436 . 44 SER H H 8.10 0.02 1 437 . 44 SER HA H 4.45 0.02 1 438 . 44 SER HB2 H 3.95 0.02 1 439 . 44 SER HB3 H 3.90 0.02 1 440 . 44 SER C C 174.6 0.1 1 441 . 44 SER CA C 57.8 0.1 1 442 . 44 SER CB C 63.7 0.1 1 443 . 44 SER N N 114.0 0.1 1 444 . 45 CYS H H 8.21 0.02 1 445 . 45 CYS HA H 4.46 0.02 1 446 . 45 CYS HB2 H 3.00 0.02 2 447 . 45 CYS HB3 H 2.84 0.02 2 448 . 45 CYS C C 174.9 0.1 1 449 . 45 CYS CA C 59.6 0.1 1 450 . 45 CYS CB C 29.7 0.1 1 451 . 45 CYS N N 120.2 0.1 1 452 . 46 ALA H H 8.33 0.02 1 453 . 46 ALA HA H 4.09 0.02 1 454 . 46 ALA HB H 1.45 0.02 1 455 . 46 ALA CA C 54.9 0.1 1 456 . 46 ALA CB C 19.2 0.1 1 457 . 46 ALA N N 124.4 0.1 1 458 . 47 THR H H 8.06 0.02 1 459 . 47 THR HA H 4.16 0.02 1 460 . 47 THR HB H 4.14 0.02 1 461 . 47 THR HG2 H 1.00 0.02 1 462 . 47 THR C C 174.5 0.1 1 463 . 47 THR CA C 62.2 0.1 1 464 . 47 THR CB C 68.7 0.1 1 465 . 47 THR CG2 C 21.7 0.1 1 466 . 47 THR N N 107.8 0.1 1 467 . 48 CYS H H 7.64 0.02 1 468 . 48 CYS HA H 4.63 0.02 1 469 . 48 CYS HB2 H 3.09 0.02 2 470 . 48 CYS HB3 H 3.41 0.02 2 471 . 48 CYS C C 175.8 0.1 1 472 . 48 CYS CA C 57.6 0.1 1 473 . 48 CYS CB C 30.5 0.1 1 474 . 48 CYS N N 119.1 0.1 1 475 . 49 HIS H H 7.35 0.02 1 476 . 49 HIS HA H 4.99 0.02 1 477 . 49 HIS HB2 H 2.93 0.02 1 478 . 49 HIS HB3 H 3.08 0.02 1 479 . 49 HIS HD2 H 7.00 0.02 1 480 . 49 HIS HE1 H 7.40 0.02 1 481 . 49 HIS C C 173.8 0.1 1 482 . 49 HIS CA C 55.7 0.1 1 483 . 49 HIS CB C 29.5 0.1 1 484 . 49 HIS CD2 C 119.5 0.1 1 485 . 49 HIS CE1 C 136.3 0.1 1 486 . 49 HIS N N 125.0 0.1 1 487 . 50 VAL H H 9.25 0.02 1 488 . 50 VAL HA H 4.47 0.02 1 489 . 50 VAL HB H 1.99 0.02 1 490 . 50 VAL HG1 H 0.96 0.02 1 491 . 50 VAL HG2 H 0.56 0.02 1 492 . 50 VAL C C 172.6 0.1 1 493 . 50 VAL CA C 58.5 0.1 1 494 . 50 VAL CB C 36.8 0.1 1 495 . 50 VAL CG1 C 22.7 0.1 1 496 . 50 VAL CG2 C 17.2 0.1 1 497 . 50 VAL N N 122.2 0.1 1 498 . 51 TYR H H 8.54 0.02 1 499 . 51 TYR HA H 5.27 0.02 1 500 . 51 TYR HB2 H 2.95 0.02 2 501 . 51 TYR HB3 H 2.83 0.02 2 502 . 51 TYR HD1 H 6.90 0.04 1 503 . 51 TYR HD2 H 6.90 0.04 1 504 . 51 TYR HE1 H 6.90 0.04 1 505 . 51 TYR HE2 H 6.90 0.04 1 506 . 51 TYR C C 177.1 0.1 1 507 . 51 TYR CA C 53.7 0.1 1 508 . 51 TYR CB C 38.0 0.1 1 509 . 51 TYR CD1 C 132.3 0.1 1 510 . 51 TYR CD2 C 132.3 0.1 1 511 . 51 TYR CE1 C 117.8 0.1 1 512 . 51 TYR CE2 C 117.8 0.1 1 513 . 51 TYR N N 117.9 0.1 1 514 . 52 VAL H H 8.70 0.02 1 515 . 52 VAL HA H 3.95 0.02 1 516 . 52 VAL HB H 2.04 0.02 1 517 . 52 VAL HG1 H 1.02 0.02 1 518 . 52 VAL HG2 H 0.84 0.02 1 519 . 52 VAL C C 175.1 0.1 1 520 . 52 VAL CA C 62.9 0.1 1 521 . 52 VAL CB C 32.1 0.1 1 522 . 52 VAL CG1 C 21.2 0.1 1 523 . 52 VAL CG2 C 22.1 0.1 1 524 . 52 VAL N N 127.1 0.1 1 525 . 53 ASN H H 8.51 0.02 1 526 . 53 ASN HA H 4.43 0.02 1 527 . 53 ASN HB2 H 2.75 0.02 2 528 . 53 ASN HB3 H 3.03 0.02 2 529 . 53 ASN HD21 H 7.23 0.02 2 530 . 53 ASN HD22 H 8.17 0.02 2 531 . 53 ASN C C 176.6 0.1 1 532 . 53 ASN CA C 55.9 0.1 1 533 . 53 ASN CB C 41.5 0.1 1 534 . 53 ASN CG C 176.5 0.1 1 535 . 53 ASN N N 128.5 0.1 1 536 . 53 ASN ND2 N 115.6 0.1 1 537 . 54 GLU H H 9.29 0.02 1 538 . 54 GLU HA H 4.22 0.02 1 539 . 54 GLU HB2 H 2.07 0.04 1 540 . 54 GLU HB3 H 2.07 0.04 1 541 . 54 GLU HG2 H 2.34 0.04 1 542 . 54 GLU HG3 H 2.34 0.04 1 543 . 54 GLU C C 176.7 0.1 1 544 . 54 GLU CA C 59.4 0.1 1 545 . 54 GLU CB C 29.0 0.1 1 546 . 54 GLU CG C 36.1 0.1 1 547 . 54 GLU N N 125.5 0.1 1 548 . 55 ALA H H 8.44 0.02 1 549 . 55 ALA HA H 4.20 0.02 1 550 . 55 ALA HB H 1.22 0.02 1 551 . 55 ALA C C 177.8 0.1 1 552 . 55 ALA CA C 53.5 0.1 1 553 . 55 ALA CB C 17.7 0.1 1 554 . 55 ALA N N 122.1 0.1 1 555 . 56 PHE H H 8.82 0.02 1 556 . 56 PHE HA H 4.46 0.02 1 557 . 56 PHE HB2 H 3.20 0.02 1 558 . 56 PHE HB3 H 2.81 0.02 1 559 . 56 PHE HD1 H 7.18 0.02 1 560 . 56 PHE HD2 H 7.18 0.02 1 561 . 56 PHE HE1 H 7.31 0.02 1 562 . 56 PHE HE2 H 7.31 0.02 1 563 . 56 PHE HZ H 7.24 0.02 1 564 . 56 PHE C C 176.7 0.1 1 565 . 56 PHE CA C 58.5 0.1 1 566 . 56 PHE CB C 41.2 0.1 1 567 . 56 PHE CD1 C 130.7 0.1 1 568 . 56 PHE CD2 C 130.7 0.1 1 569 . 56 PHE CE1 C 132.1 0.1 1 570 . 56 PHE CE2 C 132.1 0.1 1 571 . 56 PHE CZ C 131.7 0.1 1 572 . 56 PHE N N 114.7 0.1 1 573 . 57 THR H H 7.58 0.02 1 574 . 57 THR HA H 3.80 0.02 1 575 . 57 THR HB H 4.23 0.02 1 576 . 57 THR HG2 H 1.30 0.02 1 577 . 57 THR C C 175.6 0.1 1 578 . 57 THR CA C 65.7 0.1 1 579 . 57 THR CB C 68.2 0.1 1 580 . 57 THR CG2 C 23.1 0.1 1 581 . 57 THR N N 114.9 0.1 1 582 . 58 ASP H H 8.67 0.02 1 583 . 58 ASP HA H 4.64 0.02 1 584 . 58 ASP HB2 H 2.64 0.02 2 585 . 58 ASP HB3 H 2.65 0.02 2 586 . 58 ASP C C 176.5 0.1 1 587 . 58 ASP CA C 54.7 0.1 1 588 . 58 ASP CB C 39.3 0.1 1 589 . 58 ASP CG C 178.9 0.1 1 590 . 58 ASP N N 118.3 0.1 1 591 . 59 LYS H H 7.53 0.02 1 592 . 59 LYS HA H 4.31 0.02 1 593 . 59 LYS HB2 H 1.93 0.02 1 594 . 59 LYS HB3 H 1.79 0.02 1 595 . 59 LYS HG2 H 1.41 0.02 2 596 . 59 LYS HG3 H 1.49 0.02 2 597 . 59 LYS HD2 H 1.62 0.02 1 598 . 59 LYS HD3 H 1.62 0.02 1 599 . 59 LYS HE2 H 2.84 0.02 2 600 . 59 LYS HE3 H 2.94 0.02 2 601 . 59 LYS C C 176.1 0.1 1 602 . 59 LYS CA C 56.6 0.1 1 603 . 59 LYS CB C 34.2 0.1 1 604 . 59 LYS CG C 25.0 0.1 1 605 . 59 LYS CD C 28.8 0.1 1 606 . 59 LYS CE C 41.9 0.1 1 607 . 59 LYS N N 118.6 0.1 1 608 . 60 VAL H H 7.12 0.02 1 609 . 60 VAL HA H 4.28 0.02 1 610 . 60 VAL HB H 2.02 0.02 1 611 . 60 VAL HG1 H 1.10 0.02 1 612 . 60 VAL HG2 H 1.04 0.02 1 613 . 60 VAL CA C 59.3 0.1 1 614 . 60 VAL CB C 33.1 0.1 1 615 . 60 VAL CG1 C 23.0 0.1 1 616 . 60 VAL CG2 C 21.9 0.1 1 617 . 60 VAL N N 119.3 0.1 1 618 . 61 PRO HA H 4.33 0.02 1 619 . 61 PRO HB2 H 1.88 0.02 2 620 . 61 PRO HB3 H 2.38 0.02 2 621 . 61 PRO HG2 H 2.18 0.02 2 622 . 61 PRO HG3 H 2.04 0.02 2 623 . 61 PRO HD2 H 4.01 0.02 1 624 . 61 PRO HD3 H 3.62 0.02 1 625 . 61 PRO C C 176.0 0.1 1 626 . 61 PRO CA C 63.3 0.1 1 627 . 61 PRO CB C 31.5 0.1 1 628 . 61 PRO CG C 27.3 0.1 1 629 . 61 PRO CD C 50.8 0.1 1 630 . 62 ALA H H 8.49 0.02 1 631 . 62 ALA HA H 4.08 0.02 1 632 . 62 ALA HB H 1.39 0.02 1 633 . 62 ALA C C 177.9 0.1 1 634 . 62 ALA CA C 52.2 0.1 1 635 . 62 ALA CB C 18.8 0.1 1 636 . 62 ALA N N 126.9 0.1 1 637 . 63 ALA H H 8.71 0.02 1 638 . 63 ALA HA H 4.11 0.02 1 639 . 63 ALA HB H 1.21 0.02 1 640 . 63 ALA C C 177.4 0.1 1 641 . 63 ALA CA C 53.0 0.1 1 642 . 63 ALA CB C 18.8 0.1 1 643 . 63 ALA N N 126.3 0.1 1 644 . 64 ASN H H 8.69 0.02 1 645 . 64 ASN HA H 4.79 0.02 1 646 . 64 ASN HB2 H 2.95 0.02 1 647 . 64 ASN HB3 H 3.34 0.02 1 648 . 64 ASN HD21 H 6.77 0.02 2 649 . 64 ASN HD22 H 7.71 0.02 2 650 . 64 ASN C C 174.9 0.1 1 651 . 64 ASN CA C 50.5 0.1 1 652 . 64 ASN CB C 38.8 0.1 1 653 . 64 ASN CG C 176.2 0.1 1 654 . 64 ASN N N 121.9 0.1 1 655 . 64 ASN ND2 N 112.5 0.1 1 656 . 65 GLU H H 8.71 0.02 1 657 . 65 GLU HA H 3.92 0.02 1 658 . 65 GLU HB2 H 2.04 0.02 1 659 . 65 GLU HB3 H 2.04 0.02 1 660 . 65 GLU HG2 H 2.34 0.02 2 661 . 65 GLU HG3 H 2.25 0.02 2 662 . 65 GLU C C 178.8 0.1 1 663 . 65 GLU CA C 59.8 0.1 1 664 . 65 GLU CB C 29.1 0.1 1 665 . 65 GLU CG C 36.1 0.1 1 666 . 65 GLU N N 118.1 0.1 1 667 . 66 ARG H H 7.28 0.02 1 668 . 66 ARG HA H 4.77 0.02 1 669 . 66 ARG HB2 H 1.88 0.02 2 670 . 66 ARG HB3 H 1.83 0.02 2 671 . 66 ARG HG2 H 1.67 0.02 2 672 . 66 ARG HG3 H 1.53 0.02 2 673 . 66 ARG HD2 H 3.20 0.02 2 674 . 66 ARG HD3 H 3.22 0.02 2 675 . 66 ARG HE H 7.17 0.02 1 676 . 66 ARG C C 178.4 0.1 1 677 . 66 ARG CA C 58.2 0.1 1 678 . 66 ARG CB C 29.3 0.1 1 679 . 66 ARG CG C 27.3 0.1 1 680 . 66 ARG CD C 43.1 0.1 1 681 . 66 ARG N N 116.8 0.1 1 682 . 66 ARG NE N 84.6 0.1 1 683 . 67 GLU H H 8.19 0.02 1 684 . 67 GLU HA H 3.87 0.02 1 685 . 67 GLU HB2 H 1.41 0.02 1 686 . 67 GLU HB3 H 1.41 0.02 1 687 . 67 GLU HG2 H 2.12 0.02 2 688 . 67 GLU HG3 H 2.10 0.02 2 689 . 67 GLU C C 177.7 0.1 1 690 . 67 GLU CA C 59.5 0.1 1 691 . 67 GLU CG C 35.7 0.1 1 692 . 67 GLU N N 122.5 0.1 1 693 . 68 ILE H H 8.44 0.02 1 694 . 68 ILE HA H 3.62 0.02 1 695 . 68 ILE HB H 1.81 0.02 1 696 . 68 ILE HG12 H 1.13 0.02 2 697 . 68 ILE HG13 H 1.55 0.02 2 698 . 68 ILE HG2 H 0.88 0.02 1 699 . 68 ILE HD1 H 0.72 0.02 1 700 . 68 ILE C C 178.8 0.1 1 701 . 68 ILE CA C 65.1 0.1 1 702 . 68 ILE CB C 37.3 0.1 1 703 . 68 ILE CG1 C 28.4 0.1 1 704 . 68 ILE CG2 C 16.9 0.1 1 705 . 68 ILE CD1 C 11.9 0.1 1 706 . 68 ILE N N 119.4 0.1 1 707 . 69 GLY H H 7.98 0.02 1 708 . 69 GLY HA2 H 3.88 0.02 2 709 . 69 GLY HA3 H 3.92 0.02 2 710 . 69 GLY C C 176.6 0.1 1 711 . 69 GLY CA C 46.5 0.1 1 712 . 69 GLY N N 106.2 0.1 1 713 . 70 MET H H 7.82 0.02 1 714 . 70 MET HA H 4.26 0.02 1 715 . 70 MET HB2 H 2.13 0.02 1 716 . 70 MET HB3 H 2.05 0.02 1 717 . 70 MET HG2 H 2.48 0.02 2 718 . 70 MET HG3 H 2.74 0.02 2 719 . 70 MET HE H 2.00 0.02 1 720 . 70 MET C C 179.1 0.1 1 721 . 70 MET CA C 58.3 0.1 1 722 . 70 MET CB C 34.0 0.1 1 723 . 70 MET CG C 32.4 0.1 1 724 . 70 MET CE C 17.2 0.1 1 725 . 70 MET N N 121.6 0.1 1 726 . 71 LEU H H 8.51 0.02 1 727 . 71 LEU HA H 3.92 0.02 1 728 . 71 LEU HB2 H 1.48 0.02 1 729 . 71 LEU HB3 H 2.01 0.02 1 730 . 71 LEU HG H 1.68 0.02 1 731 . 71 LEU HD1 H 0.86 0.02 1 732 . 71 LEU HD2 H 0.64 0.02 1 733 . 71 LEU C C 177.4 0.1 1 734 . 71 LEU CA C 57.2 0.1 1 735 . 71 LEU CB C 41.6 0.1 1 736 . 71 LEU CG C 27.3 0.1 1 737 . 71 LEU CD1 C 25.4 0.1 1 738 . 71 LEU CD2 C 23.4 0.1 1 739 . 71 LEU N N 123.6 0.1 1 740 . 72 GLU H H 7.33 0.02 1 741 . 72 GLU HA H 4.06 0.02 1 742 . 72 GLU HB2 H 2.04 0.02 2 743 . 72 GLU HB3 H 2.15 0.02 2 744 . 72 GLU HG2 H 2.30 0.02 2 745 . 72 GLU HG3 H 2.52 0.02 2 746 . 72 GLU C C 177.6 0.1 1 747 . 72 GLU CA C 58.2 0.1 1 748 . 72 GLU CB C 27.8 0.1 1 749 . 72 GLU CG C 36.3 0.1 1 750 . 72 GLU N N 115.8 0.1 1 751 . 73 CYS H H 7.56 0.02 1 752 . 73 CYS HA H 4.58 0.02 1 753 . 73 CYS HB2 H 3.12 0.02 1 754 . 73 CYS HB3 H 2.99 0.02 1 755 . 73 CYS C C 175.1 0.1 1 756 . 73 CYS CA C 58.5 0.1 1 757 . 73 CYS CB C 28.0 0.1 1 758 . 73 CYS N N 114.9 0.1 1 759 . 74 VAL H H 7.43 0.02 1 760 . 74 VAL HA H 4.16 0.02 1 761 . 74 VAL HB H 2.20 0.02 1 762 . 74 VAL HG1 H 0.71 0.02 1 763 . 74 VAL HG2 H 0.78 0.02 1 764 . 74 VAL C C 175.9 0.1 1 765 . 74 VAL CA C 62.2 0.1 1 766 . 74 VAL CB C 32.1 0.1 1 767 . 74 VAL CG1 C 21.3 0.1 1 768 . 74 VAL CG2 C 19.2 0.1 1 769 . 74 VAL N N 117.7 0.1 1 770 . 75 THR H H 7.96 0.02 1 771 . 75 THR HA H 4.15 0.02 1 772 . 75 THR HB H 4.24 0.02 1 773 . 75 THR HG2 H 1.12 0.02 1 774 . 75 THR C C 174.5 0.1 1 775 . 75 THR CA C 61.5 0.1 1 776 . 75 THR CB C 68.7 0.1 1 777 . 75 THR CG2 C 21.2 0.1 1 778 . 75 THR N N 115.0 0.1 1 779 . 76 ALA H H 7.64 0.02 1 780 . 76 ALA HA H 4.38 0.02 1 781 . 76 ALA HB H 1.39 0.02 1 782 . 76 ALA C C 176.0 0.1 1 783 . 76 ALA CA C 51.5 0.1 1 784 . 76 ALA CB C 20.4 0.1 1 785 . 76 ALA N N 125.3 0.1 1 786 . 77 GLU H H 8.22 0.02 1 787 . 77 GLU HA H 4.16 0.02 1 788 . 77 GLU HB2 H 1.99 0.04 1 789 . 77 GLU HB3 H 1.99 0.04 1 790 . 77 GLU HG2 H 2.28 0.04 1 791 . 77 GLU HG3 H 2.28 0.04 1 792 . 77 GLU C C 176.0 0.1 1 793 . 77 GLU CA C 56.3 0.1 1 794 . 77 GLU CB C 29.7 0.1 1 795 . 77 GLU CG C 35.7 0.1 1 796 . 77 GLU N N 118.8 0.1 1 797 . 78 LEU H H 8.45 0.02 1 798 . 78 LEU HA H 4.56 0.02 1 799 . 78 LEU HB2 H 1.58 0.02 2 800 . 78 LEU HB3 H 1.60 0.02 2 801 . 78 LEU HG H 1.54 0.02 1 802 . 78 LEU HD1 H 0.93 0.02 1 803 . 78 LEU HD2 H 0.80 0.02 1 804 . 78 LEU C C 176.8 0.1 1 805 . 78 LEU CA C 55.1 0.1 1 806 . 78 LEU CB C 42.2 0.1 1 807 . 78 LEU CG C 26.7 0.1 1 808 . 78 LEU CD1 C 24.5 0.1 1 809 . 78 LEU CD2 C 24.4 0.1 1 810 . 78 LEU N N 129.3 0.1 1 811 . 79 LYS H H 9.66 0.02 1 812 . 79 LYS HA H 4.90 0.02 1 813 . 79 LYS HB2 H 1.90 0.02 1 814 . 79 LYS HB3 H 1.66 0.02 1 815 . 79 LYS HG2 H 1.18 0.02 2 816 . 79 LYS HG3 H 1.30 0.02 2 817 . 79 LYS HD2 H 1.31 0.02 2 818 . 79 LYS HD3 H 0.77 0.02 2 819 . 79 LYS HE2 H 2.57 0.02 2 820 . 79 LYS HE3 H 2.51 0.02 2 821 . 79 LYS CA C 54.2 0.1 1 822 . 79 LYS CB C 33.7 0.1 1 823 . 79 LYS CG C 25.6 0.1 1 824 . 79 LYS CD C 28.3 0.1 1 825 . 79 LYS CE C 41.8 0.1 1 826 . 79 LYS N N 127.2 0.1 1 827 . 80 PRO HA H 4.42 0.02 1 828 . 80 PRO HB2 H 1.90 0.02 2 829 . 80 PRO HB3 H 2.48 0.02 2 830 . 80 PRO HG2 H 2.08 0.02 2 831 . 80 PRO HG3 H 1.94 0.02 2 832 . 80 PRO HD2 H 3.87 0.02 1 833 . 80 PRO HD3 H 3.71 0.02 1 834 . 80 PRO C C 176.7 0.1 1 835 . 80 PRO CA C 65.0 0.1 1 836 . 80 PRO CB C 31.5 0.1 1 837 . 80 PRO CG C 27.3 0.1 1 838 . 80 PRO CD C 50.4 0.1 1 839 . 81 ASN H H 8.72 0.02 1 840 . 81 ASN HA H 4.81 0.02 1 841 . 81 ASN HB2 H 2.77 0.02 1 842 . 81 ASN HB3 H 3.71 0.02 1 843 . 81 ASN HD21 H 6.68 0.02 2 844 . 81 ASN HD22 H 7.64 0.02 2 845 . 81 ASN C C 175.1 0.1 1 846 . 81 ASN CA C 52.0 0.1 1 847 . 81 ASN CB C 35.1 0.1 1 848 . 81 ASN CG C 178.6 0.1 1 849 . 81 ASN N N 111.0 0.1 1 850 . 81 ASN ND2 N 112.4 0.1 1 851 . 82 SER H H 8.17 0.02 1 852 . 82 SER HA H 5.12 0.02 1 853 . 82 SER HB2 H 4.20 0.02 1 854 . 82 SER HB3 H 4.08 0.02 1 855 . 82 SER C C 174.4 0.1 1 856 . 82 SER CA C 62.4 0.1 1 857 . 82 SER CB C 63.9 0.1 1 858 . 82 SER N N 121.1 0.1 1 859 . 83 ARG H H 9.47 0.02 1 860 . 83 ARG HA H 4.81 0.02 1 861 . 83 ARG HB2 H 1.88 0.02 1 862 . 83 ARG HB3 H 1.28 0.02 1 863 . 83 ARG HG2 H 1.35 0.02 2 864 . 83 ARG HG3 H 1.45 0.02 2 865 . 83 ARG HD2 H 3.32 0.02 2 866 . 83 ARG HD3 H 3.54 0.02 2 867 . 83 ARG HE H 9.89 0.02 1 868 . 83 ARG C C 174.7 0.1 1 869 . 83 ARG CA C 51.5 0.1 1 870 . 83 ARG CB C 35.1 0.1 1 871 . 83 ARG CG C 27.0 0.1 1 872 . 83 ARG CD C 39.0 0.1 1 873 . 83 ARG N N 122.8 0.1 1 874 . 83 ARG NE N 84.3 0.1 1 875 . 84 LEU H H 9.20 0.02 1 876 . 84 LEU HA H 4.88 0.02 1 877 . 84 LEU HB2 H 1.82 0.02 1 878 . 84 LEU HB3 H 1.67 0.02 1 879 . 84 LEU HG H 1.72 0.02 1 880 . 84 LEU HD1 H 1.02 0.02 1 881 . 84 LEU HD2 H 0.82 0.02 1 882 . 84 LEU C C 178.3 0.1 1 883 . 84 LEU CA C 53.0 0.1 1 884 . 84 LEU CB C 41.1 0.1 1 885 . 84 LEU CG C 27.0 0.1 1 886 . 84 LEU CD1 C 27.4 0.1 1 887 . 84 LEU CD2 C 22.4 0.1 1 888 . 84 LEU N N 120.1 0.1 1 889 . 85 SER H H 9.28 0.02 1 890 . 85 SER HA H 5.38 0.02 1 891 . 85 SER HB2 H 4.07 0.02 2 892 . 85 SER HB3 H 3.97 0.02 2 893 . 85 SER C C 175.4 0.1 1 894 . 85 SER CA C 61.6 0.1 1 895 . 85 SER CB C 62.1 0.1 1 896 . 85 SER N N 122.0 0.1 1 897 . 86 CYS H H 7.68 0.02 1 898 . 86 CYS HA H 4.58 0.02 1 899 . 86 CYS HB2 H 2.98 0.02 2 900 . 86 CYS HB3 H 3.27 0.02 2 901 . 86 CYS C C 174.4 0.1 1 902 . 86 CYS CA C 56.9 0.1 1 903 . 86 CYS CB C 30.2 0.1 1 904 . 86 CYS N N 119.2 0.1 1 905 . 87 GLN H H 7.92 0.02 1 906 . 87 GLN HA H 4.30 0.02 1 907 . 87 GLN HB2 H 2.10 0.02 2 908 . 87 GLN HB3 H 2.01 0.02 2 909 . 87 GLN HG2 H 2.50 0.02 2 910 . 87 GLN HG3 H 2.45 0.02 2 911 . 87 GLN HE21 H 7.13 0.02 2 912 . 87 GLN HE22 H 6.95 0.02 2 913 . 87 GLN C C 174.7 0.1 1 914 . 87 GLN CA C 53.5 0.1 1 915 . 87 GLN CB C 27.8 0.1 1 916 . 87 GLN CG C 33.9 0.1 1 917 . 87 GLN CD C 179.1 0.1 1 918 . 87 GLN N N 118.4 0.1 1 919 . 87 GLN NE2 N 114.9 0.1 1 920 . 88 ILE H H 6.94 0.02 1 921 . 88 ILE HA H 4.11 0.02 1 922 . 88 ILE HB H 1.64 0.02 1 923 . 88 ILE HG12 H 0.81 0.02 2 924 . 88 ILE HG13 H 1.69 0.02 2 925 . 88 ILE HG2 H 0.67 0.02 1 926 . 88 ILE HD1 H 0.53 0.02 1 927 . 88 ILE C C 173.0 0.1 1 928 . 88 ILE CA C 60.8 0.1 1 929 . 88 ILE CB C 38.6 0.1 1 930 . 88 ILE CG1 C 25.3 0.1 1 931 . 88 ILE CG2 C 17.1 0.1 1 932 . 88 ILE CD1 C 13.1 0.1 1 933 . 88 ILE N N 120.6 0.1 1 934 . 89 ILE H H 8.65 0.02 1 935 . 89 ILE HA H 3.89 0.02 1 936 . 89 ILE HB H 1.81 0.02 1 937 . 89 ILE HG12 H 1.30 0.02 2 938 . 89 ILE HG13 H 1.31 0.02 2 939 . 89 ILE HG2 H 0.70 0.02 1 940 . 89 ILE HD1 H 0.54 0.02 1 941 . 89 ILE C C 175.3 0.1 1 942 . 89 ILE CA C 58.1 0.1 1 943 . 89 ILE CB C 36.6 0.1 1 944 . 89 ILE CG1 C 26.6 0.1 1 945 . 89 ILE CG2 C 17.5 0.1 1 946 . 89 ILE CD1 C 9.5 0.1 1 947 . 89 ILE N N 129.0 0.1 1 948 . 90 MET H H 8.42 0.02 1 949 . 90 MET HA H 4.49 0.02 1 950 . 90 MET HB2 H 2.29 0.02 2 951 . 90 MET HB3 H 1.78 0.02 2 952 . 90 MET HG2 H 2.42 0.02 2 953 . 90 MET HG3 H 2.31 0.02 2 954 . 90 MET HE H 1.73 0.02 1 955 . 90 MET C C 175.5 0.1 1 956 . 90 MET CA C 56.1 0.1 1 957 . 90 MET CB C 30.8 0.1 1 958 . 90 MET CG C 32.3 0.1 1 959 . 90 MET CE C 17.8 0.1 1 960 . 90 MET N N 126.3 0.1 1 961 . 91 THR H H 7.28 0.02 1 962 . 91 THR HA H 4.74 0.02 1 963 . 91 THR HB H 4.61 0.02 1 964 . 91 THR HG2 H 1.24 0.02 1 965 . 91 THR CA C 58.2 0.1 1 966 . 91 THR CB C 70.5 0.1 1 967 . 91 THR CG2 C 21.4 0.1 1 968 . 91 THR N N 116.8 0.1 1 969 . 92 PRO HA H 4.44 0.02 1 970 . 92 PRO HB2 H 2.48 0.02 2 971 . 92 PRO HB3 H 1.89 0.02 2 972 . 92 PRO HG2 H 2.10 0.02 2 973 . 92 PRO HG3 H 1.89 0.02 2 974 . 92 PRO HD2 H 3.81 0.02 2 975 . 92 PRO HD3 H 3.80 0.02 2 976 . 92 PRO C C 179.4 0.1 1 977 . 92 PRO CA C 65.0 0.1 1 978 . 92 PRO CB C 31.5 0.1 1 979 . 92 PRO CG C 27.3 0.1 1 980 . 92 PRO CD C 50.6 0.1 1 981 . 93 GLU H H 8.36 0.02 1 982 . 93 GLU HA H 4.13 0.02 1 983 . 93 GLU HB2 H 1.98 0.02 2 984 . 93 GLU HB3 H 2.05 0.02 2 985 . 93 GLU HG2 H 2.30 0.02 2 986 . 93 GLU HG3 H 2.46 0.02 2 987 . 93 GLU C C 177.5 0.1 1 988 . 93 GLU CA C 58.9 0.1 1 989 . 93 GLU CB C 29.1 0.1 1 990 . 93 GLU CG C 37.1 0.1 1 991 . 93 GLU N N 116.8 0.1 1 992 . 94 LEU H H 7.82 0.02 1 993 . 94 LEU HA H 4.46 0.02 1 994 . 94 LEU HB2 H 1.68 0.02 1 995 . 94 LEU HB3 H 2.08 0.02 1 996 . 94 LEU HG H 1.79 0.02 1 997 . 94 LEU HD1 H 0.99 0.02 1 998 . 94 LEU HD2 H 0.81 0.02 1 999 . 94 LEU C C 174.6 0.1 1 1000 . 94 LEU CA C 53.3 0.1 1 1001 . 94 LEU CB C 41.9 0.1 1 1002 . 94 LEU CG C 26.7 0.1 1 1003 . 94 LEU CD1 C 25.8 0.1 1 1004 . 94 LEU CD2 C 23.7 0.1 1 1005 . 94 LEU N N 118.3 0.1 1 1006 . 95 ASP H H 7.14 0.02 1 1007 . 95 ASP HA H 4.15 0.02 1 1008 . 95 ASP HB2 H 2.72 0.02 1 1009 . 95 ASP HB3 H 2.94 0.02 1 1010 . 95 ASP C C 176.6 0.1 1 1011 . 95 ASP CA C 56.9 0.1 1 1012 . 95 ASP CB C 42.3 0.1 1 1013 . 95 ASP N N 118.7 0.1 1 1014 . 96 GLY H H 9.81 0.02 1 1015 . 96 GLY HA2 H 3.04 0.02 2 1016 . 96 GLY HA3 H 4.24 0.02 2 1017 . 96 GLY C C 172.1 0.1 1 1018 . 96 GLY CA C 44.2 0.1 1 1019 . 96 GLY N N 118.1 0.1 1 1020 . 97 ILE H H 7.92 0.02 1 1021 . 97 ILE HA H 1.32 0.02 1 1022 . 97 ILE HB H 1.58 0.02 1 1023 . 97 ILE HG12 H 0.61 0.02 2 1024 . 97 ILE HG13 H 0.79 0.02 2 1025 . 97 ILE HG2 H 0.87 0.02 1 1026 . 97 ILE HD1 H 0.70 0.02 1 1027 . 97 ILE CA C 61.5 0.1 1 1028 . 97 ILE CB C 37.3 0.1 1 1029 . 97 ILE CG1 C 21.5 0.1 1 1030 . 97 ILE CG2 C 16.1 0.1 1 1031 . 97 ILE CD1 C 14.3 0.1 1 1032 . 97 ILE N N 121.6 0.1 1 1033 . 98 VAL H H 5.12 0.02 1 1034 . 98 VAL HA H 4.76 0.02 1 1035 . 98 VAL HB H 1.61 0.02 1 1036 . 98 VAL HG1 H 0.83 0.02 1 1037 . 98 VAL HG2 H 0.95 0.02 1 1038 . 98 VAL C C 175.2 0.1 1 1039 . 98 VAL CA C 59.0 0.1 1 1040 . 98 VAL CB C 34.3 0.1 1 1041 . 98 VAL CG1 C 21.5 0.1 1 1042 . 98 VAL CG2 C 20.3 0.1 1 1043 . 98 VAL N N 125.7 0.1 1 1044 . 99 VAL H H 8.82 0.02 1 1045 . 99 VAL HA H 4.89 0.02 1 1046 . 99 VAL HB H 1.63 0.02 1 1047 . 99 VAL HG1 H 0.57 0.02 1 1048 . 99 VAL HG2 H 0.37 0.02 1 1049 . 99 VAL C C 172.8 0.1 1 1050 . 99 VAL CA C 57.8 0.1 1 1051 . 99 VAL CB C 34.1 0.1 1 1052 . 99 VAL CG1 C 22.3 0.1 1 1053 . 99 VAL CG2 C 19.1 0.1 1 1054 . 99 VAL N N 120.3 0.1 1 1055 . 100 ASP H H 8.93 0.02 1 1056 . 100 ASP HA H 5.45 0.02 1 1057 . 100 ASP HB2 H 2.72 0.02 2 1058 . 100 ASP HB3 H 2.64 0.02 2 1059 . 100 ASP C C 175.6 0.1 1 1060 . 100 ASP CA C 52.7 0.1 1 1061 . 100 ASP CB C 43.0 0.1 1 1062 . 100 ASP N N 124.5 0.1 1 1063 . 101 VAL H H 8.85 0.02 1 1064 . 101 VAL HA H 4.43 0.02 1 1065 . 101 VAL HB H 2.17 0.02 1 1066 . 101 VAL HG1 H 1.11 0.02 1 1067 . 101 VAL HG2 H 1.04 0.02 1 1068 . 101 VAL CA C 59.6 0.1 1 1069 . 101 VAL CB C 32.9 0.1 1 1070 . 101 VAL CG1 C 21.2 0.1 1 1071 . 101 VAL CG2 C 21.2 0.1 1 1072 . 101 VAL N N 124.2 0.1 1 1073 . 102 PRO HA H 4.47 0.02 1 1074 . 102 PRO HB2 H 2.17 0.02 1 1075 . 102 PRO HB3 H 1.82 0.02 1 1076 . 102 PRO HG2 H 2.00 0.02 1 1077 . 102 PRO HG3 H 2.00 0.02 1 1078 . 102 PRO HD2 H 3.58 0.02 2 1079 . 102 PRO HD3 H 3.65 0.02 2 1080 . 102 PRO C C 176.1 0.1 1 1081 . 102 PRO CA C 62.4 0.1 1 1082 . 102 PRO CB C 31.9 0.1 1 1083 . 102 PRO CG C 27.3 0.1 1 1084 . 102 PRO CD C 50.8 0.1 1 1085 . 103 ASP H H 8.46 0.02 1 1086 . 103 ASP HA H 4.27 0.02 1 1087 . 103 ASP HB2 H 2.20 0.02 2 1088 . 103 ASP HB3 H 2.39 0.02 2 1089 . 103 ASP C C 175.9 0.1 1 1090 . 103 ASP CA C 53.8 0.1 1 1091 . 103 ASP CB C 40.5 0.1 1 1092 . 103 ASP N N 120.5 0.1 1 1093 . 104 ARG H H 8.03 0.02 1 1094 . 104 ARG HA H 4.11 0.02 1 1095 . 104 ARG HB2 H 1.53 0.02 1 1096 . 104 ARG HB3 H 1.53 0.02 1 1097 . 104 ARG HG2 H 1.35 0.02 2 1098 . 104 ARG HG3 H 1.31 0.02 2 1099 . 104 ARG HD2 H 2.88 0.02 2 1100 . 104 ARG HD3 H 2.93 0.02 2 1101 . 104 ARG HE H 7.09 0.02 1 1102 . 104 ARG C C 175.4 0.1 1 1103 . 104 ARG CA C 55.6 0.1 1 1104 . 104 ARG CB C 30.6 0.1 1 1105 . 104 ARG CG C 27.1 0.1 1 1106 . 104 ARG CD C 43.0 0.1 1 1107 . 104 ARG N N 122.9 0.1 1 1108 . 104 ARG NE N 84.7 0.1 1 1109 . 105 GLN H H 8.20 0.02 1 1110 . 105 GLN HA H 4.25 0.02 1 1111 . 105 GLN HB2 H 1.85 0.02 2 1112 . 105 GLN HB3 H 2.04 0.02 2 1113 . 105 GLN HG2 H 2.05 0.02 2 1114 . 105 GLN HG3 H 2.22 0.02 2 1115 . 105 GLN HE21 H 7.55 0.02 2 1116 . 105 GLN HE22 H 6.78 0.02 2 1117 . 105 GLN C C 174.4 0.1 1 1118 . 105 GLN CA C 55.5 0.1 1 1119 . 105 GLN CB C 29.3 0.1 1 1120 . 105 GLN CG C 33.8 0.1 1 1121 . 105 GLN CD C 180.4 0.1 1 1122 . 105 GLN N N 121.9 0.1 1 1123 . 105 GLN NE2 N 113.6 0.1 1 1124 . 106 TRP H H 7.58 0.02 1 1125 . 106 TRP HA H 4.50 0.02 1 1126 . 106 TRP HB2 H 3.15 0.02 2 1127 . 106 TRP HB3 H 3.33 0.02 2 1128 . 106 TRP HD1 H 7.17 0.02 1 1129 . 106 TRP HE1 H 9.97 0.02 1 1130 . 106 TRP HE3 H 7.59 0.02 1 1131 . 106 TRP HZ2 H 7.40 0.02 1 1132 . 106 TRP HZ3 H 7.10 0.02 1 1133 . 106 TRP HH2 H 7.09 0.02 1 1134 . 106 TRP CA C 58.1 0.1 1 1135 . 106 TRP CB C 29.7 0.1 1 1136 . 106 TRP CD1 C 126.6 0.1 1 1137 . 106 TRP CE3 C 120.9 0.1 1 1138 . 106 TRP CZ2 C 114.1 0.1 1 1139 . 106 TRP CZ3 C 120.1 0.1 1 1140 . 106 TRP CH2 C 124.1 0.1 1 1141 . 106 TRP N N 127.7 0.1 1 1142 . 106 TRP NE1 N 129.6 0.1 1 stop_ save_