data_5115 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Pyrobaculum aerophilum DsrC, an archaeal homologue of the gamma subunit of dissimilatory sulfite reductase ; _BMRB_accession_number 5115 _BMRB_flat_file_name bmr5115.str _Entry_type original _Submission_date 2001-08-17 _Accession_date 2001-08-17 _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 Cort J. R. . 2 Mariappan S. V. . 3 Kim C. Y. . 4 Park M. S. . 5 Peat T. S. . 6 Waldo G. S. . 7 Terwilliger T. C. . 8 Kennedy M. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 537 "13C chemical shifts" 444 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-01-24 update author 'correction of a few chemical shifts' 2002-01-23 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 5116 'reduced form' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of Pyrobaculum aerophilum DsrC, an archaeal homologue of the gamma subunit of dissimilatory sulfite reductase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21579721 _PubMed_ID 11722571 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cort J. R. . 2 Mariappan S. V. . 3 Kim C. Y. . 4 Park M. S. . 5 Peat T. S. . 6 Waldo G. S. . 7 Terwilliger T. C. . 8 Kennedy M. A. . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 268 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5842 _Page_last 5850 _Year 2001 _Details . loop_ _Keyword 'orthogonal helical bundle' stop_ save_ ################################## # Molecular system description # ################################## save_system_DsrC _Saveframe_category molecular_system _Mol_system_name 'gamma subunit of dissimilatory siroheme-sulfite reductase' _Abbreviation_common DsrC _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DsrC $DsrC stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'disulfide bound and free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DsrC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'gamma subunit of dissimilatory sulfite reductase' _Abbreviation_common DsrC _Molecular_mass . _Mol_thiol_state 'disulfide bound and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 119 _Mol_residue_sequence ; MPVKCPGEYQVDGKKVILDE DCFMQNPEDWDEKVAEWLAR ELEGIQKMTEEHWKLVKYLR EYWETFGTCPPIKMVTKETG FSLEKIYQLFPSGPAHGACK VAGAPKPTGCVGSHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PRO 3 VAL 4 LYS 5 CYS 6 PRO 7 GLY 8 GLU 9 TYR 10 GLN 11 VAL 12 ASP 13 GLY 14 LYS 15 LYS 16 VAL 17 ILE 18 LEU 19 ASP 20 GLU 21 ASP 22 CYS 23 PHE 24 MET 25 GLN 26 ASN 27 PRO 28 GLU 29 ASP 30 TRP 31 ASP 32 GLU 33 LYS 34 VAL 35 ALA 36 GLU 37 TRP 38 LEU 39 ALA 40 ARG 41 GLU 42 LEU 43 GLU 44 GLY 45 ILE 46 GLN 47 LYS 48 MET 49 THR 50 GLU 51 GLU 52 HIS 53 TRP 54 LYS 55 LEU 56 VAL 57 LYS 58 TYR 59 LEU 60 ARG 61 GLU 62 TYR 63 TRP 64 GLU 65 THR 66 PHE 67 GLY 68 THR 69 CYS 70 PRO 71 PRO 72 ILE 73 LYS 74 MET 75 VAL 76 THR 77 LYS 78 GLU 79 THR 80 GLY 81 PHE 82 SER 83 LEU 84 GLU 85 LYS 86 ILE 87 TYR 88 GLN 89 LEU 90 PHE 91 PRO 92 SER 93 GLY 94 PRO 95 ALA 96 HIS 97 GLY 98 ALA 99 CYS 100 LYS 101 VAL 102 ALA 103 GLY 104 ALA 105 PRO 106 LYS 107 PRO 108 THR 109 GLY 110 CYS 111 VAL 112 GLY 113 SER 114 HIS 115 HIS 116 HIS 117 HIS 118 HIS 119 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 5116 DsrC 100.00 119 100.00 100.00 3.63e-82 PDB 1JI8 "Solution Structure Of Pyrobaculum Aerophilum DsrcGAMMA Subunit Of Dissimilatory Sulfite Reductase" 93.28 111 100.00 100.00 2.89e-75 GB AAL64285 "siroheme-sulfite reductase gamma subunit homolog [Pyrobaculum aerophilum str. IM2]" 93.28 111 99.10 100.00 7.07e-75 REF NP_560103 "siroheme-sulfite reductase subunit gamma-like protein [Pyrobaculum aerophilum str. IM2]" 93.28 111 99.10 100.00 7.07e-75 REF WP_011008753 "siroheme-sulfite reductase subunit gamma [Pyrobaculum aerophilum]" 93.28 111 99.10 100.00 7.07e-75 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $DsrC . 13773 Archaea . Pyrobaculum aerophilum dsrC 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 $DsrC 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-DsrC _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $DsrC . mM 1.5 2.0 '[U-99% 15N]' 'sodium phosphate' 25 mM . . . 'sodium chloride' 100 mM . . . stop_ save_ save_13C-15N-DsrC _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $DsrC . mM 1.5 2.0 '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 25 mM . . . 'sodium chloride' 100 mM . . . stop_ save_ save_13C-15N-DsrC_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $DsrC . mM 1.5 2.0 . 'sodium phosphate' 25 mM . . . 'sodium chloride' 100 mM . . . D2O 99 % . . . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.84 loop_ _Task 'structure solution' stop_ _Details Brunger save_ save_FELIX _Saveframe_category software _Name FELIX _Version 98 loop_ _Task processing stop_ _Details MSI save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Task collection stop_ _Details Varian save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_4D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-separated NOESY' _Sample_label . save_ save_3D_13C,15N-simultaneous_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C,15N-simultaneous NOESY' _Sample_label . save_ save_3D_15N-separated_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_1H-15N_5 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N _Sample_label . save_ save_HSQC_D2O_exchange_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'HSQC D2O exchange' _Sample_label . save_ save_CBCACONNH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONNH _Sample_label . save_ save_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_HCC-TOCSY-NNH_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCC-TOCSY-NNH _Sample_label . save_ save_CCC-TOCSY-NNH_11 _Saveframe_category NMR_applied_experiment _Experiment_name CCC-TOCSY-NNH _Sample_label . save_ save_CBCACOCAHA_12 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACOCAHA _Sample_label . save_ save_13C-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C,15N-simultaneous NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'HSQC D2O exchange' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCC-TOCSY-NNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name CCC-TOCSY-NNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACOCAHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 0.1 na temperature 298 1 K 'ionic strength' 0.125 . M pressure 1 . atm stop_ save_ save_sample_cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 7.0 0.1 na temperature 298 1 K 'ionic strength' 0.125 . M pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '4D 13C-separated NOESY' '3D 13C,15N-simultaneous NOESY' '3D 15N-separated NOESY' HNHA 1H-15N 'HSQC D2O exchange' CBCACONNH HNCACB HCCH-TOCSY HCC-TOCSY-NNH CCC-TOCSY-NNH CBCACOCAHA 13C-HSQC stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name DsrC _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 . 3 VAL HA H 4.21 0.01 1 2 . 3 VAL HB H 1.83 0.01 1 3 . 3 VAL HG1 H 0.47 0.01 1 4 . 3 VAL HG2 H 0.37 0.01 1 5 . 3 VAL C C 174.3 0.1 1 6 . 3 VAL CA C 61.7 0.1 1 7 . 3 VAL CB C 33.8 0.1 1 8 . 3 VAL CG1 C 21.6 0.1 1 9 . 3 VAL CG2 C 20.2 0.1 1 10 . 4 LYS H H 7.82 0.01 1 11 . 4 LYS HA H 4.43 0.01 1 12 . 4 LYS C C 175.7 0.1 1 13 . 4 LYS CA C 55.4 0.1 1 14 . 4 LYS CB C 33.7 0.1 1 15 . 4 LYS CG C 24.6 0.1 1 16 . 4 LYS CD C 28.9 0.1 1 17 . 4 LYS N N 123.2 0.1 1 18 . 5 CYS H H 8.68 0.01 1 19 . 5 CYS HA H 4.53 0.01 1 20 . 5 CYS HB2 H 2.77 0.01 2 21 . 5 CYS HB3 H 4.33 0.01 2 22 . 5 CYS C C 172.6 0.1 1 23 . 5 CYS CA C 51.6 0.1 1 24 . 5 CYS CB C 44.0 0.1 1 25 . 5 CYS N N 122.4 0.1 1 26 . 6 PRO HA H 4.58 0.01 1 27 . 6 PRO HB2 H 2.13 0.01 2 28 . 6 PRO HB3 H 2.16 0.01 2 29 . 6 PRO C C 175.6 0.1 1 30 . 6 PRO CA C 63.3 0.1 1 31 . 6 PRO CB C 36.2 0.1 1 32 . 6 PRO CG C 23.9 0.1 1 33 . 7 GLY H H 8.32 0.01 1 34 . 7 GLY HA2 H 4.02 0.01 2 35 . 7 GLY HA3 H 4.03 0.01 2 36 . 7 GLY C C 179.5 0.1 1 37 . 7 GLY CA C 46.3 0.1 1 38 . 7 GLY N N 104.6 0.1 1 39 . 8 GLU H H 7.79 0.01 1 40 . 8 GLU HA H 5.22 0.01 1 41 . 8 GLU HB2 H 1.69 0.01 2 42 . 8 GLU HB3 H 1.78 0.01 2 43 . 8 GLU HG2 H 1.97 0.01 2 44 . 8 GLU HG3 H 2.10 0.01 2 45 . 8 GLU C C 174.5 0.1 1 46 . 8 GLU CA C 54.7 0.1 1 47 . 8 GLU CB C 31.8 0.1 1 48 . 8 GLU CG C 36.7 0.1 1 49 . 8 GLU N N 118.9 0.1 1 50 . 9 TYR H H 9.03 0.01 1 51 . 9 TYR HA H 4.60 0.01 1 52 . 9 TYR HB2 H 2.07 0.01 2 53 . 9 TYR HB3 H 2.81 0.01 2 54 . 9 TYR HD1 H 7.16 0.01 3 55 . 9 TYR HE1 H 6.84 0.01 3 56 . 9 TYR C C 173.9 0.1 1 57 . 9 TYR CA C 57.6 0.1 1 58 . 9 TYR CB C 43.0 0.1 1 59 . 9 TYR CD1 C 133.9 0.1 3 60 . 9 TYR CE1 C 118.1 0.1 3 61 . 9 TYR N N 123.7 0.1 1 62 . 10 GLN H H 8.51 0.01 1 63 . 10 GLN HA H 4.90 0.01 1 64 . 10 GLN HB2 H 1.84 0.01 2 65 . 10 GLN HB3 H 2.13 0.01 2 66 . 10 GLN HG2 H 2.13 0.01 2 67 . 10 GLN HG3 H 2.17 0.01 2 68 . 10 GLN HE21 H 6.62 0.01 2 69 . 10 GLN HE22 H 7.39 0.01 2 70 . 10 GLN CA C 54.8 0.1 1 71 . 10 GLN CB C 30.4 0.1 1 72 . 10 GLN CG C 33.8 0.1 1 73 . 10 GLN N N 121.4 0.1 1 74 . 10 GLN NE2 N 111.0 0.1 1 75 . 11 VAL H H 8.89 0.01 1 76 . 11 VAL HA H 3.85 0.01 1 77 . 11 VAL HB H 1.44 0.01 1 78 . 11 VAL HG1 H 0.47 0.01 1 79 . 11 VAL HG2 H -0.48 0.01 1 80 . 11 VAL C C 174.1 0.1 1 81 . 11 VAL CA C 61.4 0.1 1 82 . 11 VAL CB C 33.0 0.1 1 83 . 11 VAL CG1 C 20.4 0.1 1 84 . 11 VAL CG2 C 18.8 0.1 1 85 . 11 VAL N N 127.0 0.1 1 86 . 12 ASP H H 8.96 0.01 1 87 . 12 ASP HA H 4.13 0.01 1 88 . 12 ASP HB2 H 2.43 0.01 2 89 . 12 ASP HB3 H 2.89 0.01 2 90 . 12 ASP C C 175.7 0.1 1 91 . 12 ASP CA C 55.6 0.1 1 92 . 12 ASP CB C 40.6 0.1 1 93 . 12 ASP N N 127.6 0.1 1 94 . 13 GLY H H 8.29 0.01 1 95 . 13 GLY HA2 H 3.64 0.01 2 96 . 13 GLY HA3 H 4.09 0.01 2 97 . 13 GLY C C 173.9 0.1 1 98 . 13 GLY CA C 45.3 0.1 1 99 . 13 GLY N N 104.4 0.1 1 100 . 14 LYS H H 7.92 0.01 1 101 . 14 LYS HA H 4.47 0.01 1 102 . 14 LYS HB2 H 1.58 0.01 2 103 . 14 LYS HB3 H 1.72 0.01 2 104 . 14 LYS HG2 H 1.40 0.01 2 105 . 14 LYS HD2 H 1.63 0.01 2 106 . 14 LYS HD3 H 1.76 0.01 2 107 . 14 LYS C C 174.9 0.1 1 108 . 14 LYS CA C 54.2 0.1 1 109 . 14 LYS CB C 33.6 0.1 1 110 . 14 LYS CG C 23.9 0.1 1 111 . 14 LYS CD C 28.4 0.1 1 112 . 14 LYS CE C 42.0 0.1 1 113 . 14 LYS N N 121.6 0.1 1 114 . 15 LYS H H 8.29 0.01 1 115 . 15 LYS HA H 4.48 0.01 1 116 . 15 LYS HD2 H 1.63 0.01 2 117 . 15 LYS C C 175.3 0.1 1 118 . 15 LYS CA C 56.1 0.1 1 119 . 15 LYS CB C 32.7 0.1 1 120 . 15 LYS CG C 25.0 0.1 1 121 . 15 LYS CD C 29.3 0.1 1 122 . 15 LYS N N 123.5 0.1 1 123 . 16 VAL H H 8.95 0.01 1 124 . 16 VAL HA H 4.05 0.01 1 125 . 16 VAL HB H 1.70 0.01 1 126 . 16 VAL HG1 H 0.92 0.01 1 127 . 16 VAL HG2 H 0.62 0.01 1 128 . 16 VAL C C 174.0 0.1 1 129 . 16 VAL CA C 62.6 0.1 1 130 . 16 VAL CB C 34.3 0.1 1 131 . 16 VAL CG1 C 21.3 0.1 1 132 . 16 VAL CG2 C 22.2 0.1 1 133 . 16 VAL N N 126.4 0.1 1 134 . 17 ILE H H 8.56 0.01 1 135 . 17 ILE HA H 4.63 0.01 1 136 . 17 ILE HB H 1.75 0.01 1 137 . 17 ILE HG12 H 0.98 0.01 2 138 . 17 ILE HG13 H 1.48 0.01 2 139 . 17 ILE HG2 H 0.86 0.01 1 140 . 17 ILE HD1 H 0.80 0.01 1 141 . 17 ILE C C 175.0 0.1 1 142 . 17 ILE CA C 60.7 0.1 1 143 . 17 ILE CB C 39.0 0.1 1 144 . 17 ILE CG1 C 27.5 0.1 1 145 . 17 ILE CG2 C 18.8 0.1 1 146 . 17 ILE CD1 C 13.4 0.1 1 147 . 17 ILE N N 128.0 0.1 1 148 . 18 LEU H H 9.32 0.01 1 149 . 18 LEU HA H 5.31 0.01 1 150 . 18 LEU HB2 H 1.55 0.01 2 151 . 18 LEU HB3 H 2.14 0.01 2 152 . 18 LEU HG H 1.84 0.01 1 153 . 18 LEU HD1 H 0.98 0.01 1 154 . 18 LEU HD2 H 0.68 0.01 1 155 . 18 LEU C C 178.4 0.1 1 156 . 18 LEU CA C 53.2 0.1 1 157 . 18 LEU CB C 44.9 0.1 1 158 . 18 LEU CG C 27.5 0.1 1 159 . 18 LEU CD1 C 27.4 0.1 1 160 . 18 LEU CD2 C 22.4 0.1 1 161 . 18 LEU N N 126.5 0.1 1 162 . 19 ASP H H 9.27 0.01 1 163 . 19 ASP HA H 4.77 0.01 1 164 . 19 ASP HB2 H 2.69 0.01 2 165 . 19 ASP HB3 H 3.41 0.01 2 166 . 19 ASP C C 178.4 0.1 1 167 . 19 ASP CA C 52.7 0.1 1 168 . 19 ASP CB C 41.6 0.1 1 169 . 19 ASP N N 123.0 0.1 1 170 . 20 GLU H H 9.24 0.01 1 171 . 20 GLU HA H 3.59 0.01 1 172 . 20 GLU HB2 H 2.08 0.01 2 173 . 20 GLU HB3 H 2.15 0.01 2 174 . 20 GLU HG2 H 2.29 0.01 2 175 . 20 GLU HG3 H 2.40 0.01 2 176 . 20 GLU C C 175.6 0.1 1 177 . 20 GLU CA C 59.4 0.1 1 178 . 20 GLU CB C 29.1 0.1 1 179 . 20 GLU CG C 36.0 0.1 1 180 . 20 GLU N N 116.2 0.1 1 181 . 21 ASP H H 8.42 0.01 1 182 . 21 ASP HA H 5.04 0.01 1 183 . 21 ASP HB2 H 2.79 0.01 2 184 . 21 ASP HB3 H 3.29 0.01 2 185 . 21 ASP C C 171.3 0.1 1 186 . 21 ASP CA C 54.5 0.1 1 187 . 21 ASP CB C 43.1 0.1 1 188 . 21 ASP N N 119.6 0.1 1 189 . 22 CYS H H 8.28 0.01 1 190 . 22 CYS HA H 4.18 0.01 1 191 . 22 CYS HB2 H 3.36 0.01 2 192 . 22 CYS HB3 H 3.44 0.01 2 193 . 22 CYS C C 172.0 0.1 1 194 . 22 CYS CA C 55.1 0.1 1 195 . 22 CYS CB C 38.3 0.1 1 196 . 22 CYS N N 110.4 0.1 1 197 . 23 PHE H H 8.51 0.01 1 198 . 23 PHE HA H 4.59 0.01 1 199 . 23 PHE HB2 H 3.32 0.01 2 200 . 23 PHE HB3 H 2.91 0.01 2 201 . 23 PHE HD1 H 7.49 0.01 3 202 . 23 PHE HE1 H 7.10 0.01 3 203 . 23 PHE HZ H 6.80 0.01 1 204 . 23 PHE C C 177.6 0.1 1 205 . 23 PHE CA C 57.8 0.1 1 206 . 23 PHE CB C 40.5 0.1 1 207 . 23 PHE CD1 C 133.6 0.1 3 208 . 23 PHE CE1 C 130.6 0.1 3 209 . 23 PHE CZ C 129.1 0.1 1 210 . 23 PHE N N 115.2 0.1 1 211 . 24 MET H H 9.56 0.01 1 212 . 24 MET HA H 4.66 0.01 1 213 . 24 MET HB2 H 1.67 0.01 2 214 . 24 MET HB3 H 1.87 0.01 2 215 . 24 MET HG2 H 2.31 0.01 2 216 . 24 MET HG3 H 2.78 0.01 2 217 . 24 MET HE H 2.17 0.01 1 218 . 24 MET C C 177.9 0.1 1 219 . 24 MET CA C 58.0 0.1 1 220 . 24 MET CB C 34.1 0.1 1 221 . 24 MET CG C 29.5 0.1 1 222 . 24 MET CE C 17.4 0.1 1 223 . 24 MET N N 121.8 0.1 1 224 . 25 GLN H H 9.52 0.01 1 225 . 25 GLN HA H 4.48 0.01 1 226 . 25 GLN HB2 H 1.85 0.01 2 227 . 25 GLN HB3 H 2.23 0.01 2 228 . 25 GLN HG2 H 2.50 0.01 1 229 . 25 GLN HG3 H 2.50 0.01 1 230 . 25 GLN HE21 H 7.03 0.01 2 231 . 25 GLN HE22 H 7.47 0.01 2 232 . 25 GLN C C 175.2 0.1 1 233 . 25 GLN CA C 55.8 0.1 1 234 . 25 GLN CB C 30.9 0.1 1 235 . 25 GLN CG C 35.7 0.1 1 236 . 25 GLN N N 121.6 0.1 1 237 . 25 GLN NE2 N 113.9 0.1 1 238 . 26 ASN H H 9.05 0.01 1 239 . 26 ASN HA H 5.31 0.01 1 240 . 26 ASN HB2 H 2.48 0.01 2 241 . 26 ASN HB3 H 2.82 0.01 2 242 . 26 ASN HD21 H 7.14 0.01 2 243 . 26 ASN HD22 H 8.79 0.01 2 244 . 26 ASN C C 173.0 0.1 1 245 . 26 ASN CA C 51.9 0.1 1 246 . 26 ASN CB C 37.0 0.1 1 247 . 26 ASN N N 116.4 0.1 1 248 . 26 ASN ND2 N 115.5 0.1 1 249 . 27 PRO HA H 4.82 0.01 1 250 . 27 PRO HD2 H 3.05 0.01 2 251 . 27 PRO HD3 H 3.83 0.01 2 252 . 27 PRO C C 178.9 0.1 1 253 . 27 PRO CA C 65.3 0.1 1 254 . 27 PRO CB C 32.3 0.1 1 255 . 27 PRO CG C 27.0 0.1 1 256 . 27 PRO CD C 51.9 0.1 1 257 . 28 GLU H H 10.39 0.01 1 258 . 28 GLU HA H 4.42 0.01 1 259 . 28 GLU HB2 H 2.15 0.01 2 260 . 28 GLU HB3 H 2.28 0.01 2 261 . 28 GLU HG2 H 2.39 0.01 2 262 . 28 GLU HG3 H 2.51 0.01 2 263 . 28 GLU C C 177.1 0.1 1 264 . 28 GLU CA C 58.9 0.1 1 265 . 28 GLU CB C 28.0 0.1 1 266 . 28 GLU CG C 35.7 0.1 1 267 . 28 GLU N N 122.1 0.1 1 268 . 29 ASP H H 8.18 0.01 1 269 . 29 ASP HA H 5.02 0.01 1 270 . 29 ASP HB2 H 2.92 0.01 1 271 . 29 ASP HB3 H 2.92 0.01 1 272 . 29 ASP C C 175.2 0.1 1 273 . 29 ASP CA C 55.1 0.1 1 274 . 29 ASP CB C 41.1 0.1 1 275 . 29 ASP N N 120.3 0.1 1 276 . 30 TRP H H 7.46 0.01 1 277 . 30 TRP HA H 3.68 0.01 1 278 . 30 TRP HB2 H 3.22 0.01 1 279 . 30 TRP HB3 H 3.22 0.01 1 280 . 30 TRP HD1 H 7.06 0.01 1 281 . 30 TRP HE1 H 10.71 0.01 1 282 . 30 TRP HE3 H 7.26 0.01 1 283 . 30 TRP HZ2 H 7.20 0.01 1 284 . 30 TRP HZ3 H 7.22 0.01 1 285 . 30 TRP HH2 H 7.20 0.01 1 286 . 30 TRP C C 174.6 0.1 1 287 . 30 TRP CA C 60.8 0.1 1 288 . 30 TRP CB C 30.8 0.1 1 289 . 30 TRP CD1 C 127.1 0.1 1 290 . 30 TRP CE3 C 122.5 0.1 1 291 . 30 TRP CZ2 C 113.6 0.1 1 292 . 30 TRP CZ3 C 120.4 0.1 1 293 . 30 TRP CH2 C 122.7 0.1 1 294 . 30 TRP N N 119.8 0.1 1 295 . 30 TRP NE1 N 129.8 0.1 1 296 . 31 ASP H H 6.47 0.01 1 297 . 31 ASP HA H 3.98 0.01 1 298 . 31 ASP HB2 H 2.91 0.01 1 299 . 31 ASP HB3 H 2.91 0.01 1 300 . 31 ASP C C 174.4 0.1 1 301 . 31 ASP CA C 53.7 0.1 1 302 . 31 ASP CB C 41.5 0.1 1 303 . 31 ASP N N 121.8 0.1 1 304 . 32 GLU H H 8.74 0.01 1 305 . 32 GLU HA H 3.58 0.01 1 306 . 32 GLU HB2 H 1.80 0.01 2 307 . 32 GLU HB3 H 1.92 0.01 2 308 . 32 GLU HG2 H 2.09 0.01 2 309 . 32 GLU HG3 H 2.12 0.01 2 310 . 32 GLU C C 178.3 0.1 1 311 . 32 GLU CA C 60.9 0.1 1 312 . 32 GLU CB C 29.0 0.1 1 313 . 32 GLU CG C 37.2 0.1 1 314 . 32 GLU N N 114.9 0.1 1 315 . 33 LYS H H 7.90 0.01 1 316 . 33 LYS HA H 4.18 0.01 1 317 . 33 LYS HB2 H 1.74 0.01 2 318 . 33 LYS HB3 H 2.05 0.01 2 319 . 33 LYS HG2 H 1.44 0.01 2 320 . 33 LYS HD2 H 1.68 0.01 2 321 . 33 LYS C C 180.9 0.1 1 322 . 33 LYS CA C 59.0 0.1 1 323 . 33 LYS CB C 30.9 0.1 1 324 . 33 LYS CG C 24.5 0.1 1 325 . 33 LYS CD C 28.3 0.1 1 326 . 33 LYS CE C 42.0 0.1 1 327 . 33 LYS N N 120.3 0.1 1 328 . 34 VAL H H 8.28 0.01 1 329 . 34 VAL HA H 3.58 0.01 1 330 . 34 VAL HB H 1.76 0.01 1 331 . 34 VAL HG1 H 1.09 0.01 1 332 . 34 VAL HG2 H 0.83 0.01 1 333 . 34 VAL C C 177.8 0.1 1 334 . 34 VAL CA C 67.2 0.1 1 335 . 34 VAL CB C 32.3 0.1 1 336 . 34 VAL CG1 C 22.6 0.1 1 337 . 34 VAL CG2 C 22.1 0.1 1 338 . 34 VAL N N 123.6 0.1 1 339 . 35 ALA H H 8.02 0.01 1 340 . 35 ALA HA H 4.48 0.01 1 341 . 35 ALA HB H 1.73 0.01 1 342 . 35 ALA C C 179.2 0.1 1 343 . 35 ALA CA C 55.6 0.1 1 344 . 35 ALA CB C 19.3 0.1 1 345 . 35 ALA N N 121.5 0.1 1 346 . 36 GLU H H 7.83 0.01 1 347 . 36 GLU HA H 3.91 0.01 1 348 . 36 GLU HB2 H 2.19 0.01 2 349 . 36 GLU HB3 H 2.34 0.01 2 350 . 36 GLU HG2 H 2.43 0.01 1 351 . 36 GLU HG3 H 2.43 0.01 1 352 . 36 GLU C C 179.3 0.1 1 353 . 36 GLU CA C 60.4 0.1 1 354 . 36 GLU CB C 30.4 0.1 1 355 . 36 GLU CG C 37.7 0.1 1 356 . 36 GLU N N 115.2 0.1 1 357 . 37 TRP H H 7.83 0.01 1 358 . 37 TRP HA H 4.15 0.01 1 359 . 37 TRP HB2 H 3.28 0.01 2 360 . 37 TRP HB3 H 3.68 0.01 2 361 . 37 TRP HD1 H 7.33 0.01 1 362 . 37 TRP HE1 H 9.97 0.01 1 363 . 37 TRP HE3 H 7.30 0.01 1 364 . 37 TRP HZ2 H 6.87 0.01 1 365 . 37 TRP HZ3 H 6.68 0.01 1 366 . 37 TRP HH2 H 6.22 0.01 1 367 . 37 TRP C C 177.6 0.1 1 368 . 37 TRP CA C 62.9 0.1 1 369 . 37 TRP CB C 29.9 0.1 1 370 . 37 TRP CD1 C 127.2 0.1 1 371 . 37 TRP CE3 C 119.3 0.1 1 372 . 37 TRP CZ2 C 114.1 0.1 1 373 . 37 TRP CZ3 C 120.6 0.1 1 374 . 37 TRP CH2 C 123.6 0.1 1 375 . 37 TRP N N 122.6 0.1 1 376 . 37 TRP NE1 N 128.7 0.1 1 377 . 38 LEU H H 9.45 0.01 1 378 . 38 LEU HA H 3.74 0.01 1 379 . 38 LEU HB2 H 1.27 0.01 2 380 . 38 LEU HB3 H 2.41 0.01 2 381 . 38 LEU HG H 1.34 0.01 1 382 . 38 LEU HD1 H 1.32 0.01 1 383 . 38 LEU HD2 H 0.99 0.01 1 384 . 38 LEU C C 179.5 0.1 1 385 . 38 LEU CA C 58.0 0.1 1 386 . 38 LEU CB C 43.5 0.1 1 387 . 38 LEU CG C 26.9 0.1 1 388 . 38 LEU CD1 C 26.9 0.1 1 389 . 38 LEU CD2 C 23.6 0.1 1 390 . 38 LEU N N 120.0 0.1 1 391 . 39 ALA H H 8.97 0.01 1 392 . 39 ALA HA H 3.72 0.01 1 393 . 39 ALA HB H 1.48 0.01 1 394 . 39 ALA C C 179.5 0.1 1 395 . 39 ALA CA C 55.3 0.1 1 396 . 39 ALA CB C 18.3 0.1 1 397 . 39 ALA N N 120.0 0.1 1 398 . 40 ARG H H 7.76 0.01 1 399 . 40 ARG HA H 3.83 0.01 1 400 . 40 ARG HB2 H 1.70 0.01 2 401 . 40 ARG HB3 H 1.81 0.01 2 402 . 40 ARG HG2 H 1.17 0.01 2 403 . 40 ARG HG3 H 1.27 0.01 2 404 . 40 ARG HD2 H 3.24 0.01 1 405 . 40 ARG HD3 H 3.24 0.01 1 406 . 40 ARG C C 179.0 0.1 1 407 . 40 ARG CA C 59.5 0.1 1 408 . 40 ARG CB C 30.9 0.1 1 409 . 40 ARG CG C 28.0 0.1 1 410 . 40 ARG CD C 43.5 0.1 1 411 . 40 ARG N N 118.9 0.1 1 412 . 41 GLU H H 8.76 0.01 1 413 . 41 GLU HA H 3.82 0.01 1 414 . 41 GLU HB2 H 0.51 0.01 2 415 . 41 GLU HB3 H 1.32 0.01 2 416 . 41 GLU HG2 H 0.75 0.01 2 417 . 41 GLU HG3 H 1.38 0.01 2 418 . 41 GLU C C 178.2 0.1 1 419 . 41 GLU CA C 57.5 0.1 1 420 . 41 GLU CB C 28.9 0.1 1 421 . 41 GLU CG C 33.8 0.1 1 422 . 41 GLU N N 116.2 0.1 1 423 . 42 LEU H H 8.12 0.01 1 424 . 42 LEU HA H 4.48 0.01 1 425 . 42 LEU HB2 H 1.44 0.01 2 426 . 42 LEU HB3 H 1.96 0.01 2 427 . 42 LEU HG H 1.46 0.01 1 428 . 42 LEU HD1 H 0.82 0.01 1 429 . 42 LEU HD2 H 0.59 0.01 1 430 . 42 LEU C C 178.4 0.1 1 431 . 42 LEU CA C 55.6 0.1 1 432 . 42 LEU CB C 41.1 0.1 1 433 . 42 LEU CG C 27.5 0.1 1 434 . 42 LEU CD1 C 27.8 0.1 1 435 . 42 LEU CD2 C 22.6 0.1 1 436 . 42 LEU N N 113.9 0.1 1 437 . 43 GLU H H 6.42 0.01 1 438 . 43 GLU HA H 4.98 0.01 1 439 . 43 GLU HB2 H 2.31 0.01 2 440 . 43 GLU HB3 H 2.49 0.01 2 441 . 43 GLU HG2 H 2.03 0.01 2 442 . 43 GLU HG3 H 2.30 0.01 2 443 . 43 GLU C C 176.7 0.1 1 444 . 43 GLU CA C 55.1 0.1 1 445 . 43 GLU CB C 33.8 0.1 1 446 . 43 GLU CG C 37.2 0.1 1 447 . 43 GLU N N 114.4 0.1 1 448 . 44 GLY H H 7.04 0.01 1 449 . 44 GLY HA2 H 3.78 0.01 2 450 . 44 GLY HA3 H 3.92 0.01 2 451 . 44 GLY C C 174.5 0.1 1 452 . 44 GLY CA C 46.7 0.1 1 453 . 44 GLY N N 108.3 0.1 1 454 . 45 ILE H H 7.99 0.01 1 455 . 45 ILE HA H 3.76 0.01 1 456 . 45 ILE HB H 1.28 0.01 1 457 . 45 ILE HG12 H 0.93 0.01 2 458 . 45 ILE HG13 H 1.30 0.01 2 459 . 45 ILE HG2 H 0.07 0.01 1 460 . 45 ILE HD1 H 0.61 0.01 1 461 . 45 ILE C C 175.1 0.1 1 462 . 45 ILE CA C 60.4 0.1 1 463 . 45 ILE CB C 37.3 0.1 1 464 . 45 ILE CG1 C 26.5 0.1 1 465 . 45 ILE CG2 C 16.7 0.1 1 466 . 45 ILE CD1 C 15.0 0.1 1 467 . 45 ILE N N 122.8 0.1 1 468 . 46 GLN H H 8.54 0.01 1 469 . 46 GLN HA H 3.82 0.01 1 470 . 46 GLN HB2 H 1.89 0.01 2 471 . 46 GLN HB3 H 2.01 0.01 2 472 . 46 GLN HG2 H 2.32 0.01 2 473 . 46 GLN HG3 H 2.41 0.01 2 474 . 46 GLN HE21 H 6.85 0.01 2 475 . 46 GLN HE22 H 7.29 0.01 2 476 . 46 GLN C C 175.9 0.1 1 477 . 46 GLN CA C 58.0 0.1 1 478 . 46 GLN CB C 28.4 0.1 1 479 . 46 GLN CG C 33.3 0.1 1 480 . 46 GLN N N 127.5 0.1 1 481 . 46 GLN NE2 N 112.9 0.1 1 482 . 47 LYS H H 7.17 0.01 1 483 . 47 LYS HA H 4.47 0.01 1 484 . 47 LYS HB2 H 1.63 0.01 2 485 . 47 LYS HB3 H 1.68 0.01 2 486 . 47 LYS HG2 H 1.24 0.01 2 487 . 47 LYS HG3 H 1.30 0.01 2 488 . 47 LYS C C 174.8 0.1 1 489 . 47 LYS CA C 55.0 0.1 1 490 . 47 LYS CB C 34.7 0.1 1 491 . 47 LYS CG C 25.1 0.1 1 492 . 47 LYS CD C 29.9 0.1 1 493 . 47 LYS N N 116.9 0.1 1 494 . 48 MET H H 9.24 0.01 1 495 . 48 MET HA H 3.44 0.01 1 496 . 48 MET HB2 H 1.16 0.01 2 497 . 48 MET HB3 H 1.98 0.01 2 498 . 48 MET HG2 H 1.73 0.01 2 499 . 48 MET HG3 H 2.06 0.01 2 500 . 48 MET HE H 0.68 0.01 1 501 . 48 MET C C 176.1 0.1 1 502 . 48 MET CA C 56.6 0.1 1 503 . 48 MET CB C 33.6 0.1 1 504 . 48 MET CG C 32.8 0.1 1 505 . 48 MET CE C 15.5 0.1 1 506 . 48 MET N N 127.5 0.1 1 507 . 49 THR H H 9.29 0.01 1 508 . 49 THR HA H 4.86 0.01 1 509 . 49 THR HB H 4.91 0.01 1 510 . 49 THR HG2 H 1.47 0.01 1 511 . 49 THR C C 175.4 0.1 1 512 . 49 THR CA C 61.0 0.1 1 513 . 49 THR CB C 72.4 0.1 1 514 . 49 THR CG2 C 21.7 0.1 1 515 . 49 THR N N 119.0 0.1 1 516 . 50 GLU HA H 4.50 0.01 1 517 . 50 GLU HB2 H 2.26 0.01 1 518 . 50 GLU HB3 H 2.26 0.01 1 519 . 50 GLU HG2 H 2.51 0.01 1 520 . 50 GLU HG3 H 2.51 0.01 1 521 . 50 GLU C C 179.6 0.1 1 522 . 50 GLU CA C 60.4 0.1 1 523 . 50 GLU CB C 29.4 0.1 1 524 . 50 GLU CG C 36.7 0.1 1 525 . 51 GLU H H 8.09 0.01 1 526 . 51 GLU HA H 4.33 0.01 1 527 . 51 GLU HB2 H 1.73 0.01 2 528 . 51 GLU HB3 H 1.79 0.01 2 529 . 51 GLU HG2 H 2.33 0.01 2 530 . 51 GLU HG3 H 2.64 0.01 2 531 . 51 GLU C C 178.1 0.1 1 532 . 51 GLU CA C 60.4 0.1 1 533 . 51 GLU CB C 31.1 0.1 1 534 . 51 GLU CG C 37.7 0.1 1 535 . 51 GLU N N 117.8 0.1 1 536 . 52 HIS H H 7.26 0.01 1 537 . 52 HIS HA H 3.97 0.01 1 538 . 52 HIS HB2 H 2.89 0.01 2 539 . 52 HIS HB3 H 3.27 0.01 2 540 . 52 HIS HD2 H 5.57 0.01 1 541 . 52 HIS HE1 H 7.80 0.01 1 542 . 52 HIS HE2 H 11.34 0.01 1 543 . 52 HIS C C 179.0 0.1 1 544 . 52 HIS CA C 63.7 0.1 1 545 . 52 HIS CB C 32.3 0.1 1 546 . 52 HIS CD2 C 118.4 0.1 1 547 . 52 HIS CE1 C 138.6 0.1 1 548 . 52 HIS N N 116.1 0.1 1 549 . 52 HIS NE2 N 170.6 0.1 1 550 . 53 TRP H H 8.44 0.01 1 551 . 53 TRP HA H 4.72 0.01 1 552 . 53 TRP HB2 H 3.34 0.01 2 553 . 53 TRP HB3 H 3.46 0.01 2 554 . 53 TRP HD1 H 7.07 0.01 1 555 . 53 TRP HE1 H 10.28 0.01 1 556 . 53 TRP HE3 H 7.74 0.01 1 557 . 53 TRP HZ2 H 7.62 0.01 1 558 . 53 TRP HZ3 H 7.05 0.01 1 559 . 53 TRP HH2 H 7.67 0.01 1 560 . 53 TRP C C 178.1 0.1 1 561 . 53 TRP CA C 60.7 0.1 1 562 . 53 TRP CB C 30.2 0.1 1 563 . 53 TRP CD1 C 128.1 0.1 1 564 . 53 TRP CE3 C 119.7 0.1 1 565 . 53 TRP CZ2 C 115.5 0.1 1 566 . 53 TRP CZ3 C 120.6 0.1 1 567 . 53 TRP CH2 C 124.9 0.1 1 568 . 53 TRP N N 116.9 0.1 1 569 . 53 TRP NE1 N 130.0 0.1 1 570 . 54 LYS H H 8.59 0.01 1 571 . 54 LYS HA H 4.24 0.01 1 572 . 54 LYS HB2 H 2.22 0.01 2 573 . 54 LYS HB3 H 2.29 0.01 2 574 . 54 LYS HG2 H 1.31 0.01 2 575 . 54 LYS HG3 H 1.73 0.01 2 576 . 54 LYS C C 179.6 0.1 1 577 . 54 LYS CA C 59.9 0.1 1 578 . 54 LYS CB C 32.9 0.1 1 579 . 54 LYS CG C 25.1 0.1 1 580 . 54 LYS CD C 29.5 0.1 1 581 . 54 LYS CE C 42.5 0.1 1 582 . 54 LYS N N 121.0 0.1 1 583 . 55 LEU H H 7.65 0.01 1 584 . 55 LEU HA H 4.38 0.01 1 585 . 55 LEU HB2 H 1.78 0.01 2 586 . 55 LEU HB3 H 2.24 0.01 2 587 . 55 LEU HG H 1.61 0.01 1 588 . 55 LEU HD1 H 1.08 0.01 1 589 . 55 LEU HD2 H 1.01 0.01 1 590 . 55 LEU C C 177.4 0.1 1 591 . 55 LEU CA C 58.3 0.1 1 592 . 55 LEU CB C 42.1 0.1 1 593 . 55 LEU CG C 27.5 0.1 1 594 . 55 LEU CD1 C 24.9 0.1 1 595 . 55 LEU CD2 C 28.2 0.1 1 596 . 55 LEU N N 117.5 0.1 1 597 . 56 VAL H H 8.78 0.01 1 598 . 56 VAL HA H 3.49 0.01 1 599 . 56 VAL HB H 2.35 0.01 1 600 . 56 VAL HG1 H 1.22 0.01 1 601 . 56 VAL HG2 H 1.11 0.01 1 602 . 56 VAL C C 177.1 0.1 1 603 . 56 VAL CA C 67.8 0.1 1 604 . 56 VAL CB C 32.4 0.1 1 605 . 56 VAL CG1 C 22.0 0.1 1 606 . 56 VAL CG2 C 25.3 0.1 1 607 . 56 VAL N N 118.4 0.1 1 608 . 57 LYS H H 9.34 0.01 1 609 . 57 LYS HA H 4.21 0.01 1 610 . 57 LYS HB2 H 2.09 0.01 2 611 . 57 LYS HB3 H 2.18 0.01 2 612 . 57 LYS HG2 H 1.77 0.01 2 613 . 57 LYS HG3 H 2.06 0.01 2 614 . 57 LYS C C 179.3 0.1 1 615 . 57 LYS CA C 60.7 0.1 1 616 . 57 LYS CB C 32.2 0.1 1 617 . 57 LYS CG C 26.7 0.1 1 618 . 57 LYS CD C 29.4 0.1 1 619 . 57 LYS CE C 41.4 0.1 1 620 . 57 LYS N N 118.0 0.1 1 621 . 58 TYR H H 7.46 0.01 1 622 . 58 TYR HA H 4.42 0.01 1 623 . 58 TYR HB2 H 3.10 0.01 2 624 . 58 TYR HB3 H 3.34 0.01 2 625 . 58 TYR HD1 H 7.03 0.01 3 626 . 58 TYR HE1 H 6.63 0.01 3 627 . 58 TYR C C 177.3 0.1 1 628 . 58 TYR CA C 61.8 0.1 1 629 . 58 TYR CB C 38.3 0.1 1 630 . 58 TYR CD1 C 132.9 0.1 3 631 . 58 TYR CE1 C 117.8 0.1 3 632 . 58 TYR N N 119.7 0.1 1 633 . 59 LEU H H 8.23 0.01 1 634 . 59 LEU HA H 3.61 0.01 1 635 . 59 LEU HB2 H 1.32 0.01 2 636 . 59 LEU HB3 H 1.81 0.01 2 637 . 59 LEU HG H 2.24 0.01 1 638 . 59 LEU HD1 H 0.64 0.01 1 639 . 59 LEU C C 178.9 0.1 1 640 . 59 LEU CA C 58.1 0.1 1 641 . 59 LEU CB C 41.2 0.1 1 642 . 59 LEU CG C 26.2 0.1 1 643 . 59 LEU CD1 C 27.8 0.1 1 644 . 59 LEU N N 118.4 0.1 1 645 . 60 ARG H H 8.84 0.01 1 646 . 60 ARG HA H 4.03 0.01 1 647 . 60 ARG C C 178.0 0.1 1 648 . 60 ARG CA C 58.0 0.1 1 649 . 60 ARG CB C 29.4 0.1 1 650 . 60 ARG CG C 25.4 0.1 1 651 . 60 ARG N N 117.7 0.1 1 652 . 61 GLU H H 8.04 0.01 1 653 . 61 GLU HA H 4.09 0.01 1 654 . 61 GLU HB2 H 2.10 0.01 2 655 . 61 GLU HB3 H 2.19 0.01 2 656 . 61 GLU HG2 H 2.23 0.01 2 657 . 61 GLU HG3 H 2.43 0.01 2 658 . 61 GLU C C 179.3 0.1 1 659 . 61 GLU CA C 59.4 0.1 1 660 . 61 GLU CB C 29.5 0.1 1 661 . 61 GLU CG C 36.7 0.1 1 662 . 61 GLU N N 119.3 0.1 1 663 . 62 TYR H H 8.26 0.01 1 664 . 62 TYR HA H 4.07 0.01 1 665 . 62 TYR HB2 H 2.60 0.01 2 666 . 62 TYR HB3 H 3.04 0.01 2 667 . 62 TYR HD1 H 7.31 0.01 3 668 . 62 TYR HE1 H 6.51 0.01 3 669 . 62 TYR C C 178.4 0.1 1 670 . 62 TYR CA C 62.4 0.1 1 671 . 62 TYR CB C 38.6 0.1 1 672 . 62 TYR CD1 C 134.4 0.1 3 673 . 62 TYR CE1 C 118.5 0.1 3 674 . 62 TYR N N 122.9 0.1 1 675 . 63 TRP H H 9.04 0.01 1 676 . 63 TRP HA H 4.13 0.01 1 677 . 63 TRP HB2 H 3.09 0.01 2 678 . 63 TRP HB3 H 3.49 0.01 2 679 . 63 TRP HD1 H 6.51 0.01 1 680 . 63 TRP HE1 H 9.89 0.01 1 681 . 63 TRP HE3 H 7.19 0.01 1 682 . 63 TRP HZ2 H 7.39 0.01 1 683 . 63 TRP HZ3 H 7.01 0.01 1 684 . 63 TRP HH2 H 7.07 0.01 1 685 . 63 TRP C C 179.4 0.1 1 686 . 63 TRP CA C 62.6 0.1 1 687 . 63 TRP CB C 27.5 0.1 1 688 . 63 TRP CD1 C 124.9 0.1 1 689 . 63 TRP CE3 C 119.8 0.1 1 690 . 63 TRP CZ2 C 114.1 0.1 1 691 . 63 TRP CZ3 C 121.6 0.1 1 692 . 63 TRP CH2 C 124.4 0.1 1 693 . 63 TRP N N 122.6 0.1 1 694 . 63 TRP NE1 N 128.6 0.1 1 695 . 64 GLU H H 9.01 0.01 1 696 . 64 GLU HA H 3.12 0.01 1 697 . 64 GLU HB2 H 1.93 0.01 2 698 . 64 GLU HB3 H 2.15 0.01 2 699 . 64 GLU HG2 H 2.37 0.01 2 700 . 64 GLU HG3 H 2.79 0.01 2 701 . 64 GLU C C 177.5 0.1 1 702 . 64 GLU CA C 59.5 0.1 1 703 . 64 GLU CB C 29.9 0.1 1 704 . 64 GLU CG C 37.8 0.1 1 705 . 64 GLU N N 120.2 0.1 1 706 . 65 THR H H 7.38 0.01 1 707 . 65 THR HA H 3.71 0.01 1 708 . 65 THR HB H 3.45 0.01 1 709 . 65 THR HG2 H 0.02 0.01 1 710 . 65 THR C C 174.9 0.1 1 711 . 65 THR CA C 65.4 0.1 1 712 . 65 THR CB C 69.2 0.1 1 713 . 65 THR CG2 C 20.2 0.1 1 714 . 65 THR N N 113.3 0.1 1 715 . 66 PHE H H 8.59 0.01 1 716 . 66 PHE HA H 4.45 0.01 1 717 . 66 PHE HB2 H 2.25 0.01 2 718 . 66 PHE HB3 H 3.04 0.01 2 719 . 66 PHE HD1 H 6.40 0.01 3 720 . 66 PHE HE1 H 7.07 0.01 3 721 . 66 PHE C C 177.8 0.1 1 722 . 66 PHE CA C 59.2 0.1 1 723 . 66 PHE CB C 41.1 0.1 1 724 . 66 PHE CD1 C 132.0 0.1 3 725 . 66 PHE CE1 C 130.9 0.1 3 726 . 66 PHE N N 117.2 0.1 1 727 . 67 GLY H H 8.48 0.01 1 728 . 67 GLY HA2 H 2.87 0.01 2 729 . 67 GLY HA3 H 3.81 0.01 2 730 . 67 GLY C C 179.3 0.1 1 731 . 67 GLY CA C 46.0 0.1 1 732 . 67 GLY N N 108.9 0.1 1 733 . 68 THR H H 7.07 0.01 1 734 . 68 THR HA H 4.81 0.01 1 735 . 68 THR HB H 4.27 0.01 1 736 . 68 THR HG2 H 1.12 0.01 1 737 . 68 THR C C 171.9 0.1 1 738 . 68 THR CA C 59.0 0.1 1 739 . 68 THR CB C 71.3 0.1 1 740 . 68 THR CG2 C 20.5 0.1 1 741 . 68 THR N N 108.9 0.1 1 742 . 69 CYS H H 8.76 0.01 1 743 . 69 CYS HA H 4.81 0.01 1 744 . 69 CYS HB2 H 3.23 0.01 1 745 . 69 CYS HB3 H 3.23 0.01 1 746 . 69 CYS CA C 53.1 0.1 1 747 . 69 CYS CB C 42.4 0.1 1 748 . 69 CYS N N 121.3 0.1 1 749 . 72 ILE HA H 3.77 0.01 1 750 . 72 ILE HB H 1.95 0.01 1 751 . 72 ILE HG12 H 1.35 0.01 2 752 . 72 ILE HG13 H 1.60 0.01 2 753 . 72 ILE HG2 H 1.01 0.01 1 754 . 72 ILE HD1 H 0.94 0.01 1 755 . 72 ILE C C 176.6 0.1 1 756 . 72 ILE CA C 63.8 0.1 1 757 . 72 ILE CB C 38.2 0.1 1 758 . 72 ILE CG1 C 29.2 0.1 1 759 . 72 ILE CG2 C 18.5 0.1 1 760 . 72 ILE CD1 C 14.2 0.1 1 761 . 73 LYS H H 8.57 0.01 1 762 . 73 LYS HA H 4.08 0.01 1 763 . 73 LYS HB2 H 1.75 0.01 2 764 . 73 LYS HB3 H 1.84 0.01 2 765 . 73 LYS HG2 H 1.51 0.01 2 766 . 73 LYS HG3 H 1.41 0.01 2 767 . 73 LYS C C 179.4 0.1 1 768 . 73 LYS CA C 59.6 0.1 1 769 . 73 LYS CB C 32.4 0.1 1 770 . 73 LYS CG C 25.3 0.1 1 771 . 73 LYS CD C 29.4 0.1 1 772 . 73 LYS CE C 42.1 0.1 1 773 . 73 LYS N N 118.7 0.1 1 774 . 74 MET H H 7.04 0.01 1 775 . 74 MET HA H 4.31 0.01 1 776 . 74 MET HB2 H 2.04 0.01 2 777 . 74 MET HB3 H 2.25 0.01 2 778 . 74 MET C C 176.9 0.1 1 779 . 74 MET CA C 57.6 0.1 1 780 . 74 MET CB C 32.4 0.1 1 781 . 74 MET CG C 29.4 0.1 1 782 . 74 MET CE C 16.9 0.1 1 783 . 74 MET N N 117.0 0.1 1 784 . 75 VAL H H 7.61 0.01 1 785 . 75 VAL HA H 3.44 0.01 1 786 . 75 VAL HB H 2.28 0.01 1 787 . 75 VAL HG1 H 0.85 0.01 2 788 . 75 VAL HG2 H 0.88 0.01 2 789 . 75 VAL C C 180.6 0.1 1 790 . 75 VAL CA C 66.4 0.1 1 791 . 75 VAL CB C 32.1 0.1 1 792 . 75 VAL CG1 C 23.2 0.1 1 793 . 75 VAL CG2 C 23.2 0.1 1 794 . 75 VAL N N 118.7 0.1 1 795 . 76 THR H H 8.86 0.01 1 796 . 76 THR HA H 4.16 0.01 1 797 . 76 THR HB H 4.00 0.01 1 798 . 76 THR HG2 H 1.18 0.01 1 799 . 76 THR C C 177.0 0.1 1 800 . 76 THR CA C 65.9 0.1 1 801 . 76 THR CB C 68.7 0.1 1 802 . 76 THR CG2 C 21.2 0.1 1 803 . 76 THR N N 118.2 0.1 1 804 . 77 LYS H H 7.27 0.01 1 805 . 77 LYS HA H 4.00 0.01 1 806 . 77 LYS HB2 H 1.97 0.01 2 807 . 77 LYS HB3 H 2.00 0.01 2 808 . 77 LYS HG2 H 1.41 0.01 2 809 . 77 LYS HG3 H 1.46 0.01 2 810 . 77 LYS C C 178.5 0.1 1 811 . 77 LYS CA C 59.6 0.1 1 812 . 77 LYS CB C 32.8 0.1 1 813 . 77 LYS CG C 25.1 0.1 1 814 . 77 LYS CD C 29.4 0.1 1 815 . 77 LYS CE C 42.0 0.1 1 816 . 77 LYS N N 122.6 0.1 1 817 . 78 GLU H H 8.14 0.01 1 818 . 78 GLU HA H 4.15 0.01 1 819 . 78 GLU HB2 H 1.52 0.01 2 820 . 78 GLU HB3 H 1.72 0.01 2 821 . 78 GLU HG2 H 2.15 0.01 2 822 . 78 GLU HG3 H 2.46 0.01 2 823 . 78 GLU C C 178.4 0.1 1 824 . 78 GLU CA C 58.5 0.1 1 825 . 78 GLU CB C 29.9 0.1 1 826 . 78 GLU CG C 36.8 0.1 1 827 . 78 GLU N N 114.6 0.1 1 828 . 79 THR H H 7.78 0.01 1 829 . 79 THR HA H 4.06 0.01 1 830 . 79 THR HB H 3.44 0.01 1 831 . 79 THR HG2 H 0.80 0.01 1 832 . 79 THR C C 175.2 0.1 1 833 . 79 THR CA C 62.4 0.1 1 834 . 79 THR CB C 71.6 0.1 1 835 . 79 THR CG2 C 20.6 0.1 1 836 . 79 THR N N 105.4 0.1 1 837 . 80 GLY H H 7.43 0.01 1 838 . 80 GLY HA2 H 3.74 0.01 2 839 . 80 GLY HA3 H 4.07 0.01 2 840 . 80 GLY C C 174.2 0.1 1 841 . 80 GLY CA C 45.4 0.1 1 842 . 80 GLY N N 109.2 0.1 1 843 . 81 PHE H H 7.77 0.01 1 844 . 81 PHE HA H 4.98 0.01 1 845 . 81 PHE HB2 H 2.87 0.01 2 846 . 81 PHE HB3 H 2.92 0.01 2 847 . 81 PHE HD1 H 7.06 0.01 3 848 . 81 PHE HE1 H 7.36 0.01 3 849 . 81 PHE HZ H 7.27 0.01 1 850 . 81 PHE C C 174.4 0.1 1 851 . 81 PHE CA C 54.7 0.1 1 852 . 81 PHE CB C 38.3 0.1 1 853 . 81 PHE CD1 C 130.4 0.1 3 854 . 81 PHE CE1 C 131.0 0.1 3 855 . 81 PHE CZ C 129.2 0.1 1 856 . 81 PHE N N 120.4 0.1 1 857 . 82 SER H H 8.42 0.01 1 858 . 82 SER HA H 4.37 0.01 1 859 . 82 SER HB2 H 4.12 0.01 2 860 . 82 SER C C 174.1 0.1 1 861 . 82 SER CA C 56.6 0.1 1 862 . 82 SER CB C 65.5 0.1 1 863 . 82 SER N N 118.3 0.1 1 864 . 83 LEU H H 8.92 0.01 1 865 . 83 LEU HA H 4.03 0.01 1 866 . 83 LEU HB2 H 1.60 0.01 2 867 . 83 LEU HB3 H 1.92 0.01 2 868 . 83 LEU HG H 1.89 0.01 1 869 . 83 LEU HD1 H 1.08 0.01 1 870 . 83 LEU HD2 H 1.04 0.01 1 871 . 83 LEU C C 178.2 0.1 1 872 . 83 LEU CA C 59.0 0.1 1 873 . 83 LEU CB C 42.2 0.1 1 874 . 83 LEU CG C 27.2 0.1 1 875 . 83 LEU CD1 C 24.5 0.1 1 876 . 83 LEU CD2 C 25.6 0.1 1 877 . 83 LEU N N 121.9 0.1 1 878 . 84 GLU H H 8.63 0.01 1 879 . 84 GLU HA H 4.09 0.01 1 880 . 84 GLU HB2 H 1.89 0.01 2 881 . 84 GLU HB3 H 2.05 0.01 2 882 . 84 GLU HG2 H 2.26 0.01 2 883 . 84 GLU HG3 H 2.29 0.01 2 884 . 84 GLU C C 179.3 0.1 1 885 . 84 GLU CA C 60.3 0.1 1 886 . 84 GLU CB C 29.0 0.1 1 887 . 84 GLU CG C 37.2 0.1 1 888 . 84 GLU N N 116.7 0.1 1 889 . 85 LYS H H 7.86 0.01 1 890 . 85 LYS HA H 4.09 0.01 1 891 . 85 LYS HB2 H 1.88 0.01 2 892 . 85 LYS HB3 H 2.17 0.01 2 893 . 85 LYS HG2 H 0.83 0.01 2 894 . 85 LYS HG3 H 1.30 0.01 2 895 . 85 LYS HD2 H 1.41 0.01 2 896 . 85 LYS HD3 H 1.65 0.01 2 897 . 85 LYS C C 178.4 0.1 1 898 . 85 LYS CA C 57.9 0.1 1 899 . 85 LYS CB C 31.4 0.1 1 900 . 85 LYS CG C 25.1 0.1 1 901 . 85 LYS CD C 28.0 0.1 1 902 . 85 LYS CE C 42.5 0.1 1 903 . 85 LYS N N 122.1 0.1 1 904 . 86 ILE H H 8.48 0.01 1 905 . 86 ILE HA H 3.39 0.01 1 906 . 86 ILE HB H 2.11 0.01 1 907 . 86 ILE HG12 H 0.83 0.01 2 908 . 86 ILE HG13 H 2.07 0.01 2 909 . 86 ILE HG2 H 0.64 0.01 1 910 . 86 ILE HD1 H 0.79 0.01 1 911 . 86 ILE C C 177.4 0.1 1 912 . 86 ILE CA C 67.4 0.1 1 913 . 86 ILE CB C 37.1 0.1 1 914 . 86 ILE CG1 C 29.8 0.1 1 915 . 86 ILE CG2 C 16.8 0.1 1 916 . 86 ILE CD1 C 14.2 0.1 1 917 . 86 ILE N N 119.8 0.1 1 918 . 87 TYR H H 7.95 0.01 1 919 . 87 TYR HA H 4.53 0.01 1 920 . 87 TYR HB2 H 2.94 0.01 2 921 . 87 TYR HB3 H 3.06 0.01 2 922 . 87 TYR HD1 H 7.40 0.01 3 923 . 87 TYR HE1 H 6.77 0.01 3 924 . 87 TYR C C 178.0 0.1 1 925 . 87 TYR CA C 61.8 0.1 1 926 . 87 TYR CB C 39.0 0.1 1 927 . 87 TYR CD1 C 133.6 0.1 3 928 . 87 TYR CE1 C 118.1 0.1 3 929 . 87 TYR N N 116.7 0.1 1 930 . 88 GLN H H 7.56 0.01 1 931 . 88 GLN HA H 4.03 0.01 1 932 . 88 GLN HB2 H 2.10 0.01 2 933 . 88 GLN HB3 H 2.24 0.01 2 934 . 88 GLN HG2 H 2.35 0.01 2 935 . 88 GLN HG3 H 2.59 0.01 2 936 . 88 GLN HE21 H 6.71 0.01 2 937 . 88 GLN HE22 H 7.39 0.01 2 938 . 88 GLN C C 177.9 0.1 1 939 . 88 GLN CA C 58.4 0.1 1 940 . 88 GLN CB C 28.3 0.1 1 941 . 88 GLN CG C 34.0 0.1 1 942 . 88 GLN N N 118.8 0.1 1 943 . 88 GLN NE2 N 111.4 0.1 1 944 . 89 LEU H H 7.55 0.01 1 945 . 89 LEU HA H 3.80 0.01 1 946 . 89 LEU HB2 H 0.56 0.01 2 947 . 89 LEU HB3 H 1.81 0.01 2 948 . 89 LEU HG H 1.41 0.01 1 949 . 89 LEU HD1 H 0.09 0.01 1 950 . 89 LEU HD2 H -0.17 0.01 1 951 . 89 LEU C C 176.1 0.1 1 952 . 89 LEU CA C 56.6 0.1 1 953 . 89 LEU CB C 43.5 0.1 1 954 . 89 LEU CG C 25.6 0.1 1 955 . 89 LEU CD1 C 26.6 0.1 1 956 . 89 LEU CD2 C 20.6 0.1 1 957 . 89 LEU N N 119.1 0.1 1 958 . 90 PHE H H 8.65 0.01 1 959 . 90 PHE HA H 5.01 0.01 1 960 . 90 PHE HB2 H 2.67 0.01 2 961 . 90 PHE HB3 H 3.06 0.01 2 962 . 90 PHE HD1 H 7.14 0.01 3 963 . 90 PHE HE1 H 7.11 0.01 3 964 . 90 PHE C C 175.2 0.1 1 965 . 90 PHE CA C 55.3 0.1 1 966 . 90 PHE CB C 40.8 0.1 1 967 . 90 PHE CD1 C 133.1 0.1 1 968 . 90 PHE CE1 C 130.3 0.1 3 969 . 90 PHE N N 115.4 0.1 1 970 . 91 PRO HA H 4.81 0.01 1 971 . 91 PRO HG2 H 2.06 0.01 2 972 . 91 PRO HG3 H 2.17 0.01 2 973 . 91 PRO HD2 H 3.63 0.01 2 974 . 91 PRO HD3 H 3.93 0.01 2 975 . 91 PRO C C 179.0 0.1 1 976 . 91 PRO CA C 65.0 0.1 1 977 . 91 PRO CB C 32.6 0.1 1 978 . 91 PRO CG C 27.5 0.1 1 979 . 91 PRO CD C 51.2 0.1 1 980 . 92 SER H H 10.30 0.01 1 981 . 92 SER HA H 4.67 0.01 1 982 . 92 SER HB2 H 3.50 0.01 2 983 . 92 SER HB3 H 3.72 0.01 2 984 . 92 SER C C 175.9 0.1 1 985 . 92 SER CA C 59.4 0.1 1 986 . 92 SER CB C 61.2 0.1 1 987 . 92 SER N N 113.6 0.1 1 988 . 93 GLY H H 9.01 0.01 1 989 . 93 GLY HA2 H 2.23 0.01 2 990 . 93 GLY HA3 H 3.87 0.01 2 991 . 93 GLY CA C 44.6 0.1 1 992 . 93 GLY N N 110.7 0.1 1 993 . 94 PRO HA H 3.93 0.01 1 994 . 94 PRO HB2 H 2.18 0.01 2 995 . 94 PRO HB3 H 2.27 0.01 2 996 . 94 PRO HG2 H 1.94 0.01 2 997 . 94 PRO HG3 H 2.32 0.01 2 998 . 94 PRO HD2 H 2.93 0.01 2 999 . 94 PRO HD3 H 3.86 0.01 2 1000 . 94 PRO C C 175.8 0.1 1 1001 . 94 PRO CA C 65.7 0.1 1 1002 . 94 PRO CB C 31.8 0.1 1 1003 . 94 PRO CG C 27.5 0.1 1 1004 . 94 PRO CD C 49.5 0.1 1 1005 . 95 ALA H H 8.01 0.01 1 1006 . 95 ALA HA H 4.33 0.01 1 1007 . 95 ALA HB H 1.33 0.01 1 1008 . 95 ALA C C 177.9 0.1 1 1009 . 95 ALA CA C 54.2 0.1 1 1010 . 95 ALA CB C 19.9 0.1 1 1011 . 95 ALA N N 120.4 0.1 1 1012 . 96 HIS H H 8.28 0.01 1 1013 . 96 HIS HA H 4.28 0.01 1 1014 . 96 HIS HB2 H 2.90 0.01 2 1015 . 96 HIS HB3 H 3.21 0.01 2 1016 . 96 HIS HD2 H 7.17 0.01 1 1017 . 96 HIS C C 173.3 0.1 1 1018 . 96 HIS CA C 57.5 0.1 1 1019 . 96 HIS CB C 31.4 0.1 1 1020 . 96 HIS CD2 C 118.7 0.1 1 1021 . 96 HIS N N 113.1 0.1 1 1022 . 97 GLY H H 6.71 0.01 1 1023 . 97 GLY HA2 H 3.65 0.01 2 1024 . 97 GLY HA3 H 4.10 0.01 2 1025 . 97 GLY C C 172.4 0.1 1 1026 . 97 GLY CA C 46.7 0.01 1 1027 . 97 GLY N N 105.3 0.1 1 1028 . 98 ALA H H 7.66 0.01 1 1029 . 98 ALA HA H 2.50 0.01 1 1030 . 98 ALA HB H 0.83 0.01 1 1031 . 98 ALA C C 177.8 0.1 1 1032 . 98 ALA CA C 56.1 0.1 1 1033 . 98 ALA CB C 18.8 0.1 1 1034 . 98 ALA N N 126.9 0.1 1 1035 . 99 CYS H H 8.21 0.01 1 1036 . 99 CYS HA H 3.72 0.01 1 1037 . 99 CYS HB2 H 3.30 0.01 1 1038 . 99 CYS HB3 H 3.30 0.01 1 1039 . 99 CYS C C 174.5 0.1 1 1040 . 99 CYS CA C 59.4 0.1 1 1041 . 99 CYS CB C 41.6 0.1 1 1042 . 99 CYS N N 113.9 0.1 1 1043 . 100 LYS H H 6.06 0.01 1 1044 . 100 LYS HA H 3.86 0.01 1 1045 . 100 LYS HB2 H 1.08 0.01 2 1046 . 100 LYS HB3 H 1.47 0.01 2 1047 . 100 LYS C C 180.1 0.1 1 1048 . 100 LYS CA C 59.2 0.1 1 1049 . 100 LYS CB C 32.2 0.1 1 1050 . 100 LYS CG C 24.1 0.1 1 1051 . 100 LYS CD C 28.5 0.1 1 1052 . 100 LYS CE C 40.1 0.1 1 1053 . 100 LYS N N 117.6 0.1 1 1054 . 101 VAL H H 7.69 0.01 1 1055 . 101 VAL HA H 3.72 0.01 1 1056 . 101 VAL HB H 1.87 0.01 1 1057 . 101 VAL HG1 H 1.16 0.01 1 1058 . 101 VAL HG2 H 0.89 0.01 1 1059 . 101 VAL C C 175.2 0.1 1 1060 . 101 VAL CA C 65.8 0.1 1 1061 . 101 VAL CB C 31.3 0.1 1 1062 . 101 VAL CG1 C 22.6 0.1 1 1063 . 101 VAL CG2 C 23.3 0.1 1 1064 . 101 VAL N N 120.3 0.1 1 1065 . 102 ALA H H 7.47 0.01 1 1066 . 102 ALA HA H 4.03 0.01 1 1067 . 102 ALA HB H 1.24 0.01 1 1068 . 102 ALA C C 173.5 0.1 1 1069 . 102 ALA CA C 52.2 0.1 1 1070 . 102 ALA CB C 19.0 0.1 1 1071 . 102 ALA N N 119.8 0.1 1 1072 . 103 GLY H H 7.49 0.01 1 1073 . 103 GLY HA2 H 3.10 0.01 2 1074 . 103 GLY HA3 H 3.43 0.01 2 1075 . 103 GLY C C 182.4 0.1 1 1076 . 103 GLY CA C 46.7 0.1 1 1077 . 103 GLY N N 103.5 0.1 1 1078 . 104 ALA H H 6.99 0.01 1 1079 . 104 ALA HA H 3.40 0.01 1 1080 . 104 ALA HB H 0.94 0.01 1 1081 . 104 ALA C C 175.0 0.1 1 1082 . 104 ALA CA C 48.9 0.1 1 1083 . 104 ALA CB C 17.9 0.1 1 1084 . 104 ALA N N 117.8 0.1 1 stop_ save_