data_6035 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N assignments for human DNA ligase III 1-117 ; _BMRB_accession_number 6035 _BMRB_flat_file_name bmr6035.str _Entry_type original _Submission_date 2003-12-09 _Accession_date 2003-12-09 _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 Kulczyk Arkadiusz W. . 2 Yang Ji-Chun . . 3 Neuhaus David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 476 "13C chemical shifts" 379 "15N chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-10-29 original author . stop_ _Original_release_date 2004-10-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure and DNA binding of the zinc-finger domain from DNA ligase IIIalpha ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15288782 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kulczyk Arkadiusz W. . 2 Yang Ji-Chun . . 3 Neuhaus David . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 341 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 723 _Page_last 738 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_DL3a _Saveframe_category molecular_system _Mol_system_name 'DNA ligase III alpha 1-117' _Abbreviation_common DL3a _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DL3a 1-117' $DL3_alpha 'ZINC (II) ION' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DL3_alpha _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'DNA ligase III zinc finger' _Abbreviation_common 'DL3 alpha' _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; MAEQRFCVDYAKRGTAGCKK CKEKIVKGVCRIGKVVPNPF SESGGDMKEWYHIKCMFEKL ERARATTKKIEDLTELEGWE ELEDNEKEQITQHIADLSSK AAGTPKKKAVVQAKLTT ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 GLU 4 GLN 5 ARG 6 PHE 7 CYS 8 VAL 9 ASP 10 TYR 11 ALA 12 LYS 13 ARG 14 GLY 15 THR 16 ALA 17 GLY 18 CYS 19 LYS 20 LYS 21 CYS 22 LYS 23 GLU 24 LYS 25 ILE 26 VAL 27 LYS 28 GLY 29 VAL 30 CYS 31 ARG 32 ILE 33 GLY 34 LYS 35 VAL 36 VAL 37 PRO 38 ASN 39 PRO 40 PHE 41 SER 42 GLU 43 SER 44 GLY 45 GLY 46 ASP 47 MET 48 LYS 49 GLU 50 TRP 51 TYR 52 HIS 53 ILE 54 LYS 55 CYS 56 MET 57 PHE 58 GLU 59 LYS 60 LEU 61 GLU 62 ARG 63 ALA 64 ARG 65 ALA 66 THR 67 THR 68 LYS 69 LYS 70 ILE 71 GLU 72 ASP 73 LEU 74 THR 75 GLU 76 LEU 77 GLU 78 GLY 79 TRP 80 GLU 81 GLU 82 LEU 83 GLU 84 ASP 85 ASN 86 GLU 87 LYS 88 GLU 89 GLN 90 ILE 91 THR 92 GLN 93 HIS 94 ILE 95 ALA 96 ASP 97 LEU 98 SER 99 SER 100 LYS 101 ALA 102 ALA 103 GLY 104 THR 105 PRO 106 LYS 107 LYS 108 LYS 109 ALA 110 VAL 111 VAL 112 GLN 113 ALA 114 LYS 115 LEU 116 THR 117 THR 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 PDB 1UW0 "Solution Structure Of The Zinc-Finger Domain From Dna Ligase Iiia" 100.00 117 100.00 100.00 6.76e-79 DBJ BAE25421 "unnamed protein product [Mus musculus]" 100.00 1012 97.44 98.29 3.26e-70 DBJ BAE29732 "unnamed protein product [Mus musculus]" 100.00 1011 97.44 98.29 3.55e-70 DBJ BAE39460 "unnamed protein product [Mus musculus]" 100.00 431 97.44 98.29 1.31e-73 EMBL CAA59230 "DNA ligase III [Homo sapiens]" 100.00 922 100.00 100.00 9.53e-73 GB AAA85022 "DNA ligase III [Homo sapiens]" 100.00 862 100.00 100.00 4.59e-73 GB AAC53003 "DNA ligase III-beta [Mus musculus]" 100.00 956 97.44 98.29 1.67e-70 GB AAC53004 "DNA ligase III-alpha [Mus musculus]" 100.00 1015 97.44 98.29 3.29e-70 GB AAH09026 "LIG3 protein [Homo sapiens]" 100.00 299 100.00 100.00 5.04e-77 GB AAH49240 "Ligase III, DNA, ATP-dependent [Mus musculus]" 100.00 1012 97.44 98.29 3.26e-70 REF NP_001231032 "DNA ligase 3 [Sus scrofa]" 99.15 995 97.41 98.28 2.96e-69 REF NP_001252899 "DNA ligase 3 [Macaca mulatta]" 100.00 1009 98.29 99.15 1.50e-71 REF NP_001278174 "DNA ligase 3 isoform a [Mus musculus]" 100.00 1012 97.44 98.29 3.26e-70 REF NP_001278175 "DNA ligase 3 isoform b [Mus musculus]" 100.00 1011 97.44 98.29 3.55e-70 REF NP_001278176 "DNA ligase 3 isoform b [Mus musculus]" 100.00 1011 97.44 98.29 3.55e-70 SP P49916 "RecName: Full=DNA ligase 3; AltName: Full=DNA ligase III; AltName: Full=Polydeoxyribonucleotide synthase [ATP] 3 [Homo sapiens]" 100.00 1009 100.00 100.00 1.76e-72 SP P97386 "RecName: Full=DNA ligase 3; AltName: Full=DNA ligase III; AltName: Full=Polydeoxyribonucleotide synthase [ATP] 3 [Mus musculus]" 100.00 1015 97.44 98.29 3.32e-70 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 12:12:44 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? 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 $DL3_alpha human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $DL3_alpha 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $DL3_alpha . mM 1 1.5 '[U-98% 15N]' $ZN . mM 1 1.5 . 'sodium pyrophosphate' 20 mM . . . 2H10-dithiothreitol 4 mM . . . 'zinc chloride' 1 mM . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $DL3_alpha . mM 1 1.5 . $ZN . mM 1 1.5 . 'sodium pyrophosphate' 20 mM . . . '2H10 dithiothreitol' 4 mM . . . 'zinc chloride' 1 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Task acquiring 'processing of data' stop_ _Details . save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.106 loop_ _Task 'analysing data' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label . save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label . save_ save_2D_1H-1H_2QF_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 2QF COSY' _Sample_label . save_ save_2D_15N-1H_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-1H HSQC' _Sample_label . save_ save_2D_13C-1H_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-1H HSQC' _Sample_label . save_ save_3D_CBCANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label . save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_3D_HBHANH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label . save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label . save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label . save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label . save_ save_3D_15N_NOESY-HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N NOESY-HSQC' _Sample_label . save_ save_3D_15N_HSQC-NOESY-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N HSQC-NOESY-HSQC' _Sample_label . save_ save_3D_13C_NOESY-HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY-HSQC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details 'DRX 500 was fitted with a cryoprobe' save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details 'DRX 500 was fitted with a cryoprobe' save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 2QF COSY' _BMRB_pulse_sequence_accession_number . _Details 'DRX 500 was fitted with a cryoprobe' save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-1H HSQC' _BMRB_pulse_sequence_accession_number . _Details 'DRX 500 was fitted with a cryoprobe' save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-1H HSQC' _BMRB_pulse_sequence_accession_number . _Details 'DRX 500 was fitted with a cryoprobe' save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _BMRB_pulse_sequence_accession_number . _Details 'DRX 500 was fitted with a cryoprobe' save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details 'DRX 500 was fitted with a cryoprobe' save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _BMRB_pulse_sequence_accession_number . _Details 'DRX 500 was fitted with a cryoprobe' save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details 'DRX 500 was fitted with a cryoprobe' save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details 'DRX 500 was fitted with a cryoprobe' save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _BMRB_pulse_sequence_accession_number . _Details 'DRX 500 was fitted with a cryoprobe' save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details 'DRX 500 was fitted with a cryoprobe' save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N HSQC-NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details 'DRX 500 was fitted with a cryoprobe' save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details 'DRX 500 was fitted with a cryoprobe' save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.2 n/a temperature 300 1 K 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'DL3a 1-117' _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 . 4 GLN H H 8.36 0.02 1 2 . 4 GLN HA H 4.22 0.02 1 3 . 4 GLN HB2 H 1.79 0.02 2 4 . 4 GLN HB3 H 1.76 0.02 2 5 . 4 GLN C C 172.1 0.2 1 6 . 4 GLN CA C 53.8 0.2 1 7 . 4 GLN CB C 27.8 0.2 1 8 . 4 GLN N N 121.5 0.2 1 9 . 5 ARG H H 8.26 0.02 1 10 . 5 ARG HA H 4.45 0.02 1 11 . 5 ARG HB2 H 1.51 0.02 2 12 . 5 ARG C C 172.1 0.2 1 13 . 5 ARG CA C 53.2 0.2 1 14 . 5 ARG CB C 30.4 0.2 1 15 . 5 ARG N N 123.3 0.2 1 16 . 6 PHE H H 8.93 0.02 1 17 . 6 PHE HA H 5.63 0.02 1 18 . 6 PHE HB2 H 2.75 0.02 2 19 . 6 PHE HB3 H 2.97 0.02 2 20 . 6 PHE HD1 H 7.06 0.02 1 21 . 6 PHE HE1 H 6.88 0.02 1 22 . 6 PHE HZ H 6.99 0.02 1 23 . 6 PHE C C 172.8 0.2 1 24 . 6 PHE CA C 53.9 0.2 1 25 . 6 PHE CB C 41.9 0.2 1 26 . 6 PHE CD1 C 130.0 0.2 1 27 . 6 PHE CE1 C 128.3 0.2 1 28 . 6 PHE CZ C 126.9 0.2 1 29 . 6 PHE N N 119.5 0.2 1 30 . 7 CYS H H 9.29 0.02 1 31 . 7 CYS HA H 5.70 0.02 1 32 . 7 CYS HB2 H 2.76 0.02 2 33 . 7 CYS HB3 H 3.12 0.02 2 34 . 7 CYS C C 169.9 0.2 1 35 . 7 CYS CA C 53.3 0.2 1 36 . 7 CYS CB C 30.0 0.2 1 37 . 7 CYS N N 116.8 0.2 1 38 . 8 VAL H H 8.89 0.02 1 39 . 8 VAL HA H 5.71 0.02 1 40 . 8 VAL HB H 1.98 0.02 1 41 . 8 VAL HG2 H 0.70 0.02 1 42 . 8 VAL C C 170.2 0.2 1 43 . 8 VAL CA C 57.1 0.2 1 44 . 8 VAL CB C 33.7 0.2 1 45 . 8 VAL CG2 C 17.7 0.2 1 46 . 8 VAL N N 118.6 0.2 1 47 . 9 ASP H H 8.77 0.02 1 48 . 9 ASP HA H 4.19 0.02 1 49 . 9 ASP HB2 H 2.92 0.02 2 50 . 9 ASP C C 171.0 0.2 1 51 . 9 ASP CA C 51.2 0.2 1 52 . 9 ASP CB C 39.2 0.2 1 53 . 9 ASP N N 127.3 0.2 1 54 . 10 TYR H H 7.40 0.02 1 55 . 10 TYR HA H 4.72 0.02 1 56 . 10 TYR HB2 H 2.35 0.02 2 57 . 10 TYR HB3 H 2.57 0.02 2 58 . 10 TYR HD1 H 7.11 0.02 1 59 . 10 TYR HE1 H 6.83 0.02 1 60 . 10 TYR C C 174.1 0.2 1 61 . 10 TYR CA C 54.5 0.2 1 62 . 10 TYR CB C 37.3 0.2 1 63 . 10 TYR CD1 C 131.7 0.2 1 64 . 10 TYR CE1 C 114.7 0.2 1 65 . 10 TYR N N 111.1 0.2 1 66 . 11 ALA H H 8.29 0.02 1 67 . 11 ALA HA H 4.26 0.02 1 68 . 11 ALA HB H 1.14 0.02 1 69 . 11 ALA C C 173.5 0.2 1 70 . 11 ALA CA C 51.3 0.2 1 71 . 11 ALA CB C 16.2 0.2 1 72 . 11 ALA N N 124.2 0.2 1 73 . 12 LYS H H 8.73 0.02 1 74 . 12 LYS HA H 4.70 0.02 1 75 . 12 LYS HB2 H 2.03 0.02 2 76 . 12 LYS CA C 55.9 0.2 1 77 . 12 LYS CB C 31.1 0.2 1 78 . 12 LYS N N 125.2 0.2 1 79 . 13 ARG H H 9.17 0.02 1 80 . 14 GLY H H 7.44 0.02 1 81 . 14 GLY HA2 H 3.84 0.02 2 82 . 14 GLY HA3 H 4.57 0.02 2 83 . 14 GLY C C 172.8 0.2 1 84 . 14 GLY CA C 44.0 0.2 1 85 . 14 GLY N N 117.3 0.2 1 86 . 15 THR H H 7.80 0.02 1 87 . 15 THR HA H 4.13 0.02 1 88 . 15 THR HB H 4.25 0.02 1 89 . 15 THR HG2 H 1.04 0.02 1 90 . 15 THR C C 170.2 0.2 1 91 . 15 THR CA C 59.9 0.2 1 92 . 15 THR CB C 67.5 0.2 1 93 . 15 THR CG2 C 19.9 0.2 1 94 . 15 THR N N 109.0 0.2 1 95 . 16 ALA H H 8.76 0.02 1 96 . 16 ALA HA H 4.44 0.02 1 97 . 16 ALA HB H 1.23 0.02 1 98 . 16 ALA C C 174.3 0.2 1 99 . 16 ALA CA C 49.8 0.2 1 100 . 16 ALA CB C 17.9 0.2 1 101 . 16 ALA N N 127.5 0.2 1 102 . 17 GLY H H 8.37 0.02 1 103 . 17 GLY HA2 H 3.23 0.02 2 104 . 17 GLY HA3 H 4.11 0.02 2 105 . 17 GLY C C 170.0 0.2 1 106 . 17 GLY CA C 41.3 0.2 1 107 . 17 GLY N N 107.6 0.2 1 108 . 18 CYS H H 8.14 0.02 1 109 . 18 CYS HA H 4.43 0.02 1 110 . 18 CYS HB2 H 2.21 0.02 2 111 . 18 CYS HB3 H 3.41 0.02 2 112 . 18 CYS C C 176.2 0.2 1 113 . 18 CYS CA C 55.4 0.2 1 114 . 18 CYS CB C 28.6 0.2 1 115 . 18 CYS N N 124.6 0.2 1 116 . 19 LYS H H 8.54 0.02 1 117 . 19 LYS HA H 3.83 0.02 1 118 . 19 LYS HB2 H 1.05 0.02 2 119 . 19 LYS HB3 H 1.27 0.02 2 120 . 19 LYS HG2 H 1.39 0.02 2 121 . 19 LYS HD2 H 1.51 0.02 2 122 . 19 LYS HE2 H 2.92 0.02 2 123 . 19 LYS C C 173.9 0.2 1 124 . 19 LYS CA C 55.7 0.2 1 125 . 19 LYS CB C 29.5 0.2 1 126 . 19 LYS N N 131.4 0.2 1 127 . 20 LYS H H 8.21 0.02 1 128 . 20 LYS HA H 4.57 0.02 1 129 . 20 LYS HB2 H 1.95 0.02 2 130 . 20 LYS HB3 H 2.16 0.02 2 131 . 20 LYS HG2 H 1.54 0.02 2 132 . 20 LYS HD2 H 1.65 0.02 2 133 . 20 LYS HE2 H 2.96 0.02 2 134 . 20 LYS C C 174.4 0.2 1 135 . 20 LYS CA C 56.1 0.2 1 136 . 20 LYS CB C 32.4 0.2 1 137 . 20 LYS N N 118.7 0.2 1 138 . 21 CYS H H 8.23 0.02 1 139 . 21 CYS HA H 4.82 0.02 1 140 . 21 CYS HB2 H 3.35 0.02 2 141 . 21 CYS C C 173.8 0.2 1 142 . 21 CYS CA C 57.4 0.2 1 143 . 21 CYS CB C 28.6 0.2 1 144 . 21 CYS N N 117.3 0.2 1 145 . 22 LYS H H 7.71 0.02 1 146 . 22 LYS HA H 4.03 0.02 1 147 . 22 LYS HB2 H 1.95 0.02 2 148 . 22 LYS C C 173.6 0.2 1 149 . 22 LYS CA C 55.7 0.2 1 150 . 22 LYS CB C 30.2 0.2 1 151 . 22 LYS N N 115.0 0.2 1 152 . 23 GLU H H 8.26 0.02 1 153 . 23 GLU HA H 4.52 0.02 1 154 . 23 GLU HB2 H 2.19 0.02 2 155 . 23 GLU HG2 H 2.42 0.02 2 156 . 23 GLU C C 174.1 0.2 1 157 . 23 GLU CA C 53.4 0.2 1 158 . 23 GLU CB C 28.8 0.2 1 159 . 23 GLU CG C 33.9 0.2 1 160 . 23 GLU N N 120.9 0.2 1 161 . 24 LYS H H 8.56 0.02 1 162 . 24 LYS HA H 4.14 0.02 1 163 . 24 LYS HB2 H 1.45 0.02 2 164 . 24 LYS HD2 H 1.66 0.02 2 165 . 24 LYS HE2 H 2.93 0.02 2 166 . 24 LYS C C 174.6 0.2 1 167 . 24 LYS CA C 54.1 0.2 1 168 . 24 LYS CB C 30.3 0.2 1 169 . 24 LYS N N 119.7 0.2 1 170 . 25 ILE H H 8.41 0.02 1 171 . 25 ILE HA H 4.02 0.02 1 172 . 25 ILE HB H 1.36 0.02 1 173 . 25 ILE HG12 H 1.18 0.02 2 174 . 25 ILE HG2 H -0.42 0.02 1 175 . 25 ILE HD1 H 0.21 0.02 1 176 . 25 ILE C C 172.7 0.2 1 177 . 25 ILE CA C 58.9 0.2 1 178 . 25 ILE CB C 34.5 0.2 1 179 . 25 ILE CG1 C 24.8 0.2 1 180 . 25 ILE CG2 C 15.9 0.2 1 181 . 25 ILE CD1 C 12.3 0.2 1 182 . 25 ILE N N 125.3 0.2 1 183 . 26 VAL H H 7.29 0.02 1 184 . 26 VAL HA H 3.83 0.02 1 185 . 26 VAL HB H 2.19 0.02 1 186 . 26 VAL HG1 H 0.91 0.02 1 187 . 26 VAL HG2 H 0.96 0.02 1 188 . 26 VAL C C 171.3 0.2 1 189 . 26 VAL CA C 60.0 0.2 1 190 . 26 VAL CB C 30.3 0.2 1 191 . 26 VAL CG1 C 19.4 0.2 1 192 . 26 VAL N N 120.7 0.2 1 193 . 27 LYS H H 7.82 0.02 1 194 . 27 LYS HA H 3.31 0.02 1 195 . 27 LYS HB2 H 1.47 0.02 2 196 . 27 LYS HG2 H 1.15 0.02 2 197 . 27 LYS HD2 H 1.59 0.02 2 198 . 27 LYS HE2 H 2.93 0.02 2 199 . 27 LYS C C 175.1 0.2 1 200 . 27 LYS CA C 56.4 0.2 1 201 . 27 LYS CB C 30.2 0.2 1 202 . 27 LYS CG C 22.2 0.2 1 203 . 27 LYS CE C 39.9 0.2 1 204 . 27 LYS N N 118.4 0.2 1 205 . 28 GLY H H 8.94 0.02 1 206 . 28 GLY HA2 H 3.51 0.02 2 207 . 28 GLY HA3 H 4.24 0.02 2 208 . 28 GLY C C 174.9 0.2 1 209 . 28 GLY CA C 42.5 0.2 1 210 . 28 GLY N N 113.3 0.2 1 211 . 29 VAL H H 7.93 0.02 1 212 . 29 VAL HA H 4.02 0.02 1 213 . 29 VAL HB H 2.3 0.02 1 214 . 29 VAL HG1 H 0.95 0.02 1 215 . 29 VAL HG2 H 1.19 0.02 1 216 . 29 VAL C C 172.5 0.2 1 217 . 29 VAL CA C 60.8 0.2 1 218 . 29 VAL CB C 29.6 0.2 1 219 . 29 VAL CG1 C 22.1 0.2 1 220 . 29 VAL CG2 C 20.1 0.2 1 221 . 29 VAL N N 122.8 0.2 1 222 . 30 CYS H H 8.66 0.02 1 223 . 30 CYS HA H 4.55 0.02 1 224 . 30 CYS HB2 H 2.79 0.02 2 225 . 30 CYS C C 169.3 0.2 1 226 . 30 CYS CA C 56.7 0.2 1 227 . 30 CYS CB C 26.3 0.2 1 228 . 30 CYS N N 127.3 0.2 1 229 . 31 ARG H H 8.93 0.02 1 230 . 31 ARG HA H 5.25 0.02 1 231 . 31 ARG HB2 H 1.56 0.02 2 232 . 31 ARG HG2 H 1.39 0.02 2 233 . 31 ARG HD2 H 1.56 0.02 2 234 . 31 ARG C C 171.0 0.2 1 235 . 31 ARG CA C 51.3 0.2 1 236 . 31 ARG CB C 31.0 0.2 1 237 . 31 ARG N N 125.0 0.2 1 238 . 32 ILE H H 8.83 0.02 1 239 . 32 ILE HA H 5.25 0.02 1 240 . 32 ILE HB H 1.34 0.02 1 241 . 32 ILE HG12 H 1.75 0.02 2 242 . 32 ILE HG2 H 0.95 0.02 1 243 . 32 ILE HD1 H 0.77 0.02 1 244 . 32 ILE C C 172.6 0.2 1 245 . 32 ILE CA C 57.3 0.2 1 246 . 32 ILE CB C 38.7 0.2 1 247 . 32 ILE CG2 C 16.1 0.2 1 248 . 32 ILE CD1 C 12.8 0.2 1 249 . 32 ILE N N 118.5 0.2 1 250 . 33 GLY H H 9.42 0.02 1 251 . 33 GLY HA2 H 2.33 0.02 2 252 . 33 GLY HA3 H 5.22 0.02 2 253 . 33 GLY C C 170.5 0.2 1 254 . 33 GLY CA C 41.7 0.2 1 255 . 33 GLY N N 116.6 0.2 1 256 . 34 LYS H H 8.71 0.02 1 257 . 34 LYS HA H 4.56 0.02 1 258 . 34 LYS HB2 H 1.47 0.02 2 259 . 34 LYS HB3 H 1.72 0.02 2 260 . 34 LYS HG2 H 1.05 0.02 2 261 . 34 LYS HD2 H 1.40 0.02 2 262 . 34 LYS C C 172.9 0.2 1 263 . 34 LYS CA C 52.8 0.2 1 264 . 34 LYS CB C 33.3 0.2 1 265 . 34 LYS N N 121.4 0.2 1 266 . 35 VAL H H 7.82 0.02 1 267 . 35 VAL HA H 4.18 0.02 1 268 . 35 VAL HB H 1.65 0.02 1 269 . 35 VAL HG1 H 0.95 0.02 1 270 . 35 VAL HG2 H 1.19 0.02 1 271 . 35 VAL C C 173.6 0.2 1 272 . 35 VAL CA C 60.2 0.2 1 273 . 35 VAL CB C 29.1 0.2 1 274 . 35 VAL CG1 C 22.1 0.2 1 275 . 35 VAL CG2 C 20.1 0.2 1 276 . 35 VAL N N 125.5 0.2 1 277 . 36 VAL H H 8.72 0.02 1 278 . 36 VAL HA H 4.68 0.02 1 279 . 36 VAL HB H 2.04 0.02 1 280 . 36 VAL HG1 H 0.61 0.02 1 281 . 36 VAL HG2 H 0.74 0.02 1 282 . 36 VAL C C 174.0 0.2 1 283 . 36 VAL CA C 55.9 0.2 1 284 . 36 VAL CB C 31.1 0.2 1 285 . 36 VAL CG1 C 16.7 0.2 1 286 . 36 VAL CG2 C 19.2 0.2 1 287 . 36 VAL N N 124.9 0.2 1 288 . 37 PRO HA H 4.34 0.02 1 289 . 37 PRO HB2 H 1.62 0.02 2 290 . 37 PRO HB3 H 2.18 0.02 2 291 . 37 PRO CA C 60.5 0.2 1 292 . 37 PRO CB C 29.8 0.2 1 293 . 38 ASN H H 8.44 0.02 1 294 . 38 ASN HA H 4.83 0.02 1 295 . 38 ASN HB2 H 2.34 0.02 2 296 . 38 ASN HB3 H 2.89 0.02 2 297 . 38 ASN CA C 48.0 0.2 1 298 . 38 ASN CB C 36.8 0.2 1 299 . 38 ASN N N 119.7 0.2 1 300 . 40 PHE H H 7.85 0.02 1 301 . 40 PHE HA H 4.61 0.02 1 302 . 40 PHE HB2 H 2.86 0.02 2 303 . 40 PHE HB3 H 3.31 0.02 2 304 . 40 PHE HD1 H 7.29 0.02 1 305 . 40 PHE HE1 H 7.26 0.02 1 306 . 40 PHE HZ H 7.24 0.02 1 307 . 40 PHE C C 173.6 0.2 1 308 . 40 PHE CA C 55.1 0.2 1 309 . 40 PHE CB C 36.5 0.2 1 310 . 40 PHE CD1 C 129.3 0.2 1 311 . 40 PHE CE1 C 129.3 0.2 1 312 . 40 PHE CZ C 127.6 0.2 1 313 . 40 PHE N N 116.8 0.2 1 314 . 41 SER H H 7.37 0.02 1 315 . 41 SER HA H 4.46 0.02 1 316 . 41 SER HB2 H 3.72 0.02 2 317 . 41 SER HB3 H 3.83 0.02 2 318 . 41 SER C C 173.1 0.2 1 319 . 41 SER CA C 55.1 0.2 1 320 . 41 SER CB C 61.6 0.2 1 321 . 41 SER N N 113.7 0.2 1 322 . 42 GLU H H 8.95 0.02 1 323 . 42 GLU HA H 4.22 0.02 1 324 . 42 GLU HB2 H 1.95 0.02 2 325 . 42 GLU HB3 H 2.08 0.02 2 326 . 42 GLU C C 174.6 0.2 1 327 . 42 GLU CA C 55.5 0.2 1 328 . 42 GLU CB C 27.3 0.2 1 329 . 42 GLU N N 125.3 0.2 1 330 . 43 SER H H 8.08 0.02 1 331 . 43 SER HA H 4.49 0.02 1 332 . 43 SER HB2 H 3.76 0.02 2 333 . 43 SER HB3 H 3.92 0.02 2 334 . 43 SER C C 172.8 0.2 1 335 . 43 SER CA C 61.7 0.2 1 336 . 43 SER CB C 55.7 0.2 1 337 . 43 SER N N 112.8 0.2 1 338 . 44 GLY H H 7.94 0.02 1 339 . 44 GLY HA2 H 3.93 0.02 2 340 . 44 GLY C C 172.5 0.2 1 341 . 44 GLY CA C 43.5 0.2 1 342 . 44 GLY N N 110.0 0.2 1 343 . 45 GLY H H 8.19 0.02 1 344 . 45 GLY HA2 H 3.94 0.02 2 345 . 45 GLY C C 170.9 0.2 1 346 . 45 GLY CA C 42.8 0.2 1 347 . 45 GLY N N 108.1 0.2 1 348 . 46 ASP H H 8.22 0.02 1 349 . 46 ASP HA H 4.81 0.02 1 350 . 46 ASP HB2 H 2.35 0.02 2 351 . 46 ASP HB3 H 2.42 0.02 2 352 . 46 ASP C C 173.5 0.2 1 353 . 46 ASP CA C 51.8 0.2 1 354 . 46 ASP CB C 40.8 0.2 1 355 . 46 ASP N N 119.5 0.2 1 356 . 47 MET H H 8.98 0.02 1 357 . 47 MET HA H 4.63 0.02 1 358 . 47 MET HB2 H 1.93 0.02 2 359 . 47 MET HG2 H 2.23 0.02 2 360 . 47 MET C C 176.2 0.2 1 361 . 47 MET CA C 53.3 0.2 1 362 . 47 MET CB C 32.7 0.2 1 363 . 47 MET N N 119.7 0.2 1 364 . 48 LYS H H 8.10 0.02 1 365 . 48 LYS HA H 4.72 0.02 1 366 . 48 LYS HB2 H 1.06 0.02 2 367 . 48 LYS HB3 H 0.17 0.02 2 368 . 48 LYS HG2 H 0.66 0.02 2 369 . 48 LYS HG3 H 0.96 0.02 2 370 . 48 LYS HD2 H 1.37 0.02 2 371 . 48 LYS HE2 H 2.71 0.02 2 372 . 48 LYS HE3 H 2.78 0.02 2 373 . 48 LYS C C 173.1 0.2 1 374 . 48 LYS CA C 53.1 0.2 1 375 . 48 LYS CB C 31.9 0.2 1 376 . 48 LYS CG C 23.9 0.2 1 377 . 48 LYS CD C 27.6 0.2 1 378 . 48 LYS CE C 40.1 0.2 1 379 . 48 LYS N N 119.6 0.2 1 380 . 49 GLU H H 8.20 0.02 1 381 . 49 GLU HA H 4.27 0.02 1 382 . 49 GLU HB2 H 1.91 0.02 2 383 . 49 GLU HB3 H 2.01 0.02 2 384 . 49 GLU HG2 H 0.97 0.02 2 385 . 49 GLU C C 171.9 0.2 1 386 . 49 GLU CA C 52.9 0.2 1 387 . 49 GLU CB C 29.6 0.2 1 388 . 49 GLU N N 122.2 0.2 1 389 . 50 TRP H H 8.41 0.02 1 390 . 50 TRP HA H 5.19 0.02 1 391 . 50 TRP HB2 H 2.73 0.02 2 392 . 50 TRP HD1 H 6.87 0.02 1 393 . 50 TRP HE3 H 6.96 0.02 1 394 . 50 TRP HZ2 H 7.22 0.02 1 395 . 50 TRP HZ3 H 6.67 0.02 1 396 . 50 TRP HH2 H 6.84 0.02 1 397 . 50 TRP C C 172.5 0.2 1 398 . 50 TRP CA C 54.8 0.2 1 399 . 50 TRP CB C 31.1 0.2 1 400 . 50 TRP CD1 C 125.5 0.2 1 401 . 50 TRP CE3 C 116.6 0.2 1 402 . 50 TRP CZ2 C 112.4 0.2 1 403 . 50 TRP CZ3 C 119.9 0.2 1 404 . 50 TRP CH2 C 122.7 0.2 1 405 . 50 TRP N N 122.8 0.2 1 406 . 51 TYR H H 9.14 0.02 1 407 . 51 TYR HA H 5.97 0.02 1 408 . 51 TYR HB2 H 2.90 0.02 2 409 . 51 TYR HD1 H 7.11 0.02 1 410 . 51 TYR HE1 H 6.51 0.02 1 411 . 51 TYR C C 175.5 0.2 1 412 . 51 TYR CA C 54.3 0.2 1 413 . 51 TYR CB C 41.5 0.2 1 414 . 51 TYR CD1 C 131.7 0.2 1 415 . 51 TYR CE1 C 115.4 0.2 1 416 . 51 TYR N N 115.9 0.2 1 417 . 52 HIS H H 8.35 0.02 1 418 . 52 HIS HA H 4.72 0.02 1 419 . 52 HIS HB2 H 3.72 0.02 2 420 . 52 HIS HB3 H 3.85 0.02 2 421 . 52 HIS HD2 H 7.32 0.02 1 422 . 52 HIS HE1 H 7.24 0.02 1 423 . 52 HIS C C 174.4 0.2 1 424 . 52 HIS CA C 57.5 0.2 1 425 . 52 HIS CB C 29.3 0.2 1 426 . 52 HIS CD2 C 116.3 0.2 1 427 . 52 HIS CE1 C 136.1 0.2 1 428 . 52 HIS N N 117.8 0.2 1 429 . 53 ILE H H 9.56 0.02 1 430 . 53 ILE HA H 4.72 0.02 1 431 . 53 ILE HB H 1.33 0.02 1 432 . 53 ILE HG2 H 0.81 0.02 1 433 . 53 ILE HD1 H 0.93 0.02 1 434 . 53 ILE C C 176.0 0.2 1 435 . 53 ILE CA C 57.5 0.2 1 436 . 53 ILE CB C 34.7 0.2 1 437 . 53 ILE CG2 C 15.9 0.2 1 438 . 53 ILE CD1 C 10.5 0.2 1 439 . 53 ILE N N 122.5 0.2 1 440 . 54 LYS H H 8.89 0.02 1 441 . 54 LYS HA H 3.74 0.02 1 442 . 54 LYS HB2 H 1.82 0.02 2 443 . 54 LYS HB3 H 1.96 0.02 2 444 . 54 LYS HG2 H 1.41 0.02 2 445 . 54 LYS HD2 H 1.67 0.02 2 446 . 54 LYS C C 176.3 0.2 1 447 . 54 LYS CA C 57.8 0.2 1 448 . 54 LYS CB C 29.9 0.2 1 449 . 54 LYS N N 116.3 0.2 1 450 . 55 CYS H H 6.48 0.02 1 451 . 55 CYS HA H 4.05 0.02 1 452 . 55 CYS HB2 H 3.15 0.02 2 453 . 55 CYS HB3 H 3.26 0.02 2 454 . 55 CYS C C 174.6 0.2 1 455 . 55 CYS CA C 60.8 0.2 1 456 . 55 CYS CB C 28.2 0.2 1 457 . 55 CYS N N 116.9 0.2 1 458 . 56 MET H H 8.48 0.02 1 459 . 56 MET HA H 3.75 0.02 1 460 . 56 MET HB2 H 1.94 0.02 2 461 . 56 MET HE H 0.88 0.02 1 462 . 56 MET C C 175.4 0.2 1 463 . 56 MET CA C 55.3 0.2 1 464 . 56 MET CB C 30.3 0.2 1 465 . 56 MET CE C 18.4 0.2 1 466 . 56 MET N N 118.3 0.2 1 467 . 57 PHE H H 7.53 0.02 1 468 . 57 PHE HA H 3.83 0.02 1 469 . 57 PHE HB2 H 2.44 0.02 2 470 . 57 PHE HB3 H 3.28 0.02 2 471 . 57 PHE HD1 H 7.23 0.02 1 472 . 57 PHE HE1 H 6.84 0.02 1 473 . 57 PHE HZ H 6.73 0.02 1 474 . 57 PHE C C 175.5 0.2 1 475 . 57 PHE CA C 62.2 0.2 1 476 . 57 PHE CB C 35.8 0.2 1 477 . 57 PHE CD1 C 130.0 0.2 1 478 . 57 PHE CE1 C 127.8 0.2 1 479 . 57 PHE CZ C 126.7 0.2 1 480 . 57 PHE N N 115.5 0.2 1 481 . 58 GLU H H 8.27 0.02 1 482 . 58 GLU HA H 4.07 0.02 1 483 . 58 GLU HB2 H 2.19 0.02 2 484 . 58 GLU HG2 H 2.51 0.02 2 485 . 58 GLU C C 177.2 0.2 1 486 . 58 GLU CA C 57.6 0.2 1 487 . 58 GLU CB C 27.6 0.2 1 488 . 58 GLU N N 121.3 0.2 1 489 . 59 LYS H H 7.78 0.02 1 490 . 59 LYS HA H 3.99 0.02 1 491 . 59 LYS HB2 H 1.68 0.02 2 492 . 59 LYS HB3 H 1.99 0.02 2 493 . 59 LYS HG2 H 1.46 0.02 2 494 . 59 LYS HD2 H 1.62 0.02 2 495 . 59 LYS HE2 H 2.95 0.02 2 496 . 59 LYS C C 177.5 0.2 1 497 . 59 LYS CA C 57.0 0.2 1 498 . 59 LYS CB C 28.8 0.2 1 499 . 59 LYS N N 120.0 0.2 1 500 . 60 LEU H H 8.10 0.02 1 501 . 60 LEU HA H 3.94 0.02 1 502 . 60 LEU HB2 H 1.25 0.02 2 503 . 60 LEU HB3 H 1.67 0.02 2 504 . 60 LEU HD1 H 0.67 0.02 1 505 . 60 LEU HD2 H 0.21 0.02 1 506 . 60 LEU C C 176.5 0.2 1 507 . 60 LEU CA C 54.9 0.2 1 508 . 60 LEU CB C 39.8 0.2 1 509 . 60 LEU CD1 C 19.8 0.2 1 510 . 60 LEU CD2 C 23.9 0.2 1 511 . 60 LEU N N 117.4 0.2 1 512 . 61 GLU H H 8.05 0.02 1 513 . 61 GLU HA H 3.92 0.02 1 514 . 61 GLU HB2 H 2.08 0.02 2 515 . 61 GLU HG2 H 2.20 0.02 2 516 . 61 GLU C C 175.2 0.2 1 517 . 61 GLU CA C 56.9 0.2 1 518 . 61 GLU CB C 27.1 0.2 1 519 . 61 GLU N N 119.1 0.2 1 520 . 62 ARG H H 7.12 0.02 1 521 . 62 ARG HA H 4.36 0.02 1 522 . 62 ARG HB2 H 1.99 0.02 2 523 . 62 ARG HG2 H 1.73 0.02 2 524 . 62 ARG HD2 H 3.15 0.02 2 525 . 62 ARG C C 173.6 0.2 1 526 . 62 ARG CA C 53.4 0.2 1 527 . 62 ARG CB C 28.3 0.2 1 528 . 62 ARG N N 115.5 0.2 1 529 . 63 ALA H H 7.25 0.02 1 530 . 63 ALA HA H 4.34 0.02 1 531 . 63 ALA HB H 1.43 0.02 1 532 . 63 ALA C C 175.6 0.2 1 533 . 63 ALA CA C 50.2 0.2 1 534 . 63 ALA CB C 17.3 0.2 1 535 . 63 ALA N N 122.8 0.2 1 536 . 64 ARG H H 8.53 0.02 1 537 . 64 ARG HA H 4.25 0.02 1 538 . 64 ARG HB2 H 1.81 0.02 2 539 . 64 ARG HB3 H 1.91 0.02 2 540 . 64 ARG HG2 H 1.67 0.02 2 541 . 64 ARG CA C 54.2 0.2 1 542 . 64 ARG CB C 28.6 0.2 1 543 . 64 ARG N N 120.1 0.2 1 544 . 65 ALA H H 8.57 0.02 1 545 . 65 ALA HA H 4.22 0.02 1 546 . 65 ALA HB H 1.45 0.02 1 547 . 65 ALA C C 176.1 0.2 1 548 . 65 ALA CA C 52.1 0.2 1 549 . 65 ALA CB C 16.7 0.2 1 550 . 65 ALA N N 122.9 0.2 1 551 . 66 THR H H 7.55 0.02 1 552 . 66 THR HA H 4.32 0.02 1 553 . 66 THR HB H 4.18 0.02 1 554 . 66 THR HG2 H 1.16 0.02 1 555 . 66 THR C C 175.6 0.2 1 556 . 66 THR CA C 59.8 0.2 1 557 . 66 THR CB C 66.7 0.2 1 558 . 66 THR CG2 C 19.7 0.2 1 559 . 66 THR N N 106.1 0.2 1 560 . 67 THR H H 7.59 0.02 1 561 . 67 THR HA H 4.19 0.02 1 562 . 67 THR HB H 4.07 0.02 1 563 . 67 THR HG2 H 1.14 0.02 1 564 . 67 THR C C 171.3 0.2 1 565 . 67 THR CA C 60.2 0.2 1 566 . 67 THR CB C 67.8 0.2 1 567 . 67 THR CG2 C 19.2 0.2 1 568 . 67 THR N N 118.0 0.2 1 569 . 68 LYS H H 8.39 0.02 1 570 . 68 LYS HA H 4.20 0.02 1 571 . 68 LYS HB2 H 1.75 0.02 2 572 . 68 LYS HG2 H 1.49 0.02 2 573 . 68 LYS HD2 H 1.64 0.02 2 574 . 68 LYS C C 173.0 0.2 1 575 . 68 LYS CA C 54.3 0.2 1 576 . 68 LYS CB C 30.3 0.2 1 577 . 68 LYS N N 126.6 0.2 1 578 . 69 LYS H H 8.53 0.02 1 579 . 69 LYS HA H 4.33 0.02 1 580 . 69 LYS HB2 H 1.61 0.02 2 581 . 69 LYS HG2 H 1.43 0.02 2 582 . 69 LYS HD2 H 1.76 0.02 2 583 . 69 LYS HE2 H 2.92 0.02 2 584 . 69 LYS C C 172.7 0.2 1 585 . 69 LYS CA C 52.7 0.2 1 586 . 69 LYS CB C 30.7 0.2 1 587 . 69 LYS N N 123.4 0.2 1 588 . 70 ILE H H 5.83 0.02 1 589 . 70 ILE HA H 3.82 0.02 1 590 . 70 ILE HB H 1.12 0.02 1 591 . 70 ILE HG12 H -0.06 0.02 2 592 . 70 ILE HD1 H -0.05 0.02 1 593 . 70 ILE C C 172.6 0.2 1 594 . 70 ILE CA C 59.5 0.2 1 595 . 70 ILE CB C 37.2 0.2 1 596 . 70 ILE CG1 C 24.4 0.2 1 597 . 70 ILE CG2 C 15.9 0.2 1 598 . 70 ILE CD1 C 11.6 0.2 1 599 . 70 ILE N N 118.7 0.2 1 600 . 71 GLU H H 9.28 0.02 1 601 . 71 GLU HA H 4.29 0.02 1 602 . 71 GLU HB2 H 2.04 0.02 2 603 . 71 GLU HG2 H 2.13 0.02 2 604 . 71 GLU C C 173.6 0.2 1 605 . 71 GLU CA C 54.2 0.2 1 606 . 71 GLU CB C 28.9 0.2 1 607 . 71 GLU N N 125.0 0.2 1 608 . 72 ASP H H 7.45 0.02 1 609 . 72 ASP HA H 4.55 0.02 1 610 . 72 ASP HB2 H 2.18 0.02 2 611 . 72 ASP HB3 H 2.54 0.02 2 612 . 72 ASP C C 172.5 0.2 1 613 . 72 ASP CA C 51.9 0.2 1 614 . 72 ASP CB C 43.8 0.2 1 615 . 72 ASP N N 117.3 0.2 1 616 . 73 LEU H H 8.61 0.02 1 617 . 73 LEU HA H 3.54 0.02 1 618 . 73 LEU HB2 H 1.29 0.02 2 619 . 73 LEU HG H 0.76 0.02 1 620 . 73 LEU HD1 H 0.91 0.02 1 621 . 73 LEU C C 173.5 0.2 1 622 . 73 LEU CA C 56.2 0.2 1 623 . 73 LEU CB C 40.4 0.2 1 624 . 73 LEU CG C 24.1 0.2 1 625 . 73 LEU CD1 C 21.9 0.2 1 626 . 73 LEU N N 127.5 0.2 1 627 . 74 THR H H 7.73 0.02 1 628 . 74 THR HA H 3.95 0.02 1 629 . 74 THR HB H 2.65 0.02 1 630 . 74 THR HG2 H 0.32 0.02 1 631 . 74 THR C C 173.3 0.2 1 632 . 74 THR CA C 60.5 0.2 1 633 . 74 THR CB C 66.9 0.2 1 634 . 74 THR CG2 C 18.5 0.2 1 635 . 74 THR N N 132.9 0.2 1 636 . 75 GLU H H 7.46 0.02 1 637 . 75 GLU HA H 4.24 0.02 1 638 . 75 GLU HB2 H 2.18 0.02 2 639 . 75 GLU HG2 H 2.31 0.02 2 640 . 75 GLU C C 174.3 0.2 1 641 . 75 GLU CA C 54.9 0.2 1 642 . 75 GLU CB C 28.1 0.2 1 643 . 75 GLU N N 119.1 0.2 1 644 . 76 LEU H H 7.79 0.02 1 645 . 76 LEU HA H 4.25 0.02 1 646 . 76 LEU HB2 H 1.01 0.02 2 647 . 76 LEU HB3 H 2.29 0.02 2 648 . 76 LEU HG H 1.63 0.02 1 649 . 76 LEU HD1 H 0.70 0.02 1 650 . 76 LEU HD2 H 0.89 0.02 1 651 . 76 LEU C C 172.6 0.2 1 652 . 76 LEU CA C 51.2 0.2 1 653 . 76 LEU CB C 39.1 0.2 1 654 . 76 LEU CD1 C 22.9 0.2 1 655 . 76 LEU CD2 C 24.2 0.2 1 656 . 76 LEU N N 119.4 0.2 1 657 . 77 GLU H H 8.63 0.02 1 658 . 77 GLU HA H 4.29 0.02 1 659 . 77 GLU HB2 H 2.10 0.02 2 660 . 77 GLU HG2 H 2.33 0.02 2 661 . 77 GLU HG3 H 2.55 0.02 2 662 . 77 GLU C C 174.9 0.2 1 663 . 77 GLU CA C 56.5 0.2 1 664 . 77 GLU CB C 26.8 0.2 1 665 . 77 GLU CG C 33.8 0.2 1 666 . 77 GLU N N 127.0 0.2 1 667 . 78 GLY H H 9.48 0.02 1 668 . 78 GLY HA2 H 3.78 0.02 2 669 . 78 GLY HA3 H 4.77 0.02 2 670 . 78 GLY C C 175.6 0.2 1 671 . 78 GLY CA C 42.4 0.2 1 672 . 78 GLY N N 114.1 0.2 1 673 . 79 TRP H H 8.45 0.02 1 674 . 79 TRP HA H 3.86 0.02 1 675 . 79 TRP HB2 H 3.11 0.02 2 676 . 79 TRP HB3 H 3.72 0.02 2 677 . 79 TRP HD1 H 7.66 0.02 1 678 . 79 TRP HE3 H 7.12 0.02 1 679 . 79 TRP HZ2 H 7.45 0.02 1 680 . 79 TRP HZ3 H 6.95 0.02 1 681 . 79 TRP HH2 H 7.12 0.02 1 682 . 79 TRP C C 174.6 0.2 1 683 . 79 TRP CA C 57.7 0.2 1 684 . 79 TRP CB C 25.0 0.2 1 685 . 79 TRP CD1 C 126.5 0.2 1 686 . 79 TRP CE3 C 117.6 0.2 1 687 . 79 TRP CZ2 C 112.9 0.2 1 688 . 79 TRP CZ3 C 118.1 0.2 1 689 . 79 TRP CH2 C 121.8 0.2 1 690 . 79 TRP N N 122.8 0.2 1 691 . 80 GLU H H 8.31 0.02 1 692 . 80 GLU HA H 2.96 0.02 1 693 . 80 GLU HB2 H 1.22 0.02 2 694 . 80 GLU HG2 H 0.71 0.02 2 695 . 80 GLU HG3 H 1.48 0.02 2 696 . 80 GLU C C 175.8 0.2 1 697 . 80 GLU CA C 57.6 0.2 1 698 . 80 GLU CB C 25.8 0.2 1 699 . 80 GLU CG C 33.2 0.2 1 700 . 80 GLU N N 119.6 0.2 1 701 . 81 GLU H H 7.42 0.02 1 702 . 81 GLU HA H 4.26 0.02 1 703 . 81 GLU HB2 H 1.75 0.02 2 704 . 81 GLU HG2 H 2.15 0.02 2 705 . 81 GLU C C 174.6 0.2 1 706 . 81 GLU CA C 53.6 0.2 1 707 . 81 GLU CB C 27.3 0.2 1 708 . 81 GLU N N 115.2 0.2 1 709 . 82 LEU H H 7.42 0.02 1 710 . 82 LEU HA H 4.54 0.02 1 711 . 82 LEU HB2 H 1.56 0.02 2 712 . 82 LEU HB3 H 2.03 0.02 2 713 . 82 LEU HG H 0.86 0.02 1 714 . 82 LEU HD1 H 0.57 0.02 1 715 . 82 LEU C C 175.8 0.2 1 716 . 82 LEU CA C 52.9 0.2 1 717 . 82 LEU CB C 41.3 0.2 1 718 . 82 LEU CG C 24.2 0.2 1 719 . 82 LEU CD1 C 20.2 0.2 1 720 . 82 LEU N N 118.1 0.2 1 721 . 83 GLU H H 8.75 0.02 1 722 . 83 GLU HA H 4.43 0.02 1 723 . 83 GLU HB2 H 2.23 0.02 2 724 . 83 GLU HB3 H 2.38 0.02 2 725 . 83 GLU HG2 H 2.44 0.02 2 726 . 83 GLU C C 175.7 0.2 1 727 . 83 GLU CA C 53.4 0.2 1 728 . 83 GLU CB C 27.4 0.2 1 729 . 83 GLU N N 119.5 0.2 1 730 . 84 ASP H H 9.00 0.02 1 731 . 84 ASP HA H 4.26 0.02 1 732 . 84 ASP HB2 H 2.68 0.02 2 733 . 84 ASP C C 176.2 0.2 1 734 . 84 ASP CA C 56.2 0.2 1 735 . 84 ASP CB C 37.8 0.2 1 736 . 84 ASP N N 122.1 0.2 1 737 . 85 ASN H H 8.98 0.02 1 738 . 85 ASN HA H 4.35 0.02 1 739 . 85 ASN HB2 H 2.68 0.02 2 740 . 85 ASN C C 175.2 0.2 1 741 . 85 ASN CA C 55.1 0.2 1 742 . 85 ASN CB C 36.2 0.2 1 743 . 85 ASN N N 115.6 0.2 1 744 . 86 GLU H H 7.00 0.02 1 745 . 86 GLU HA H 4.24 0.02 1 746 . 86 GLU HB2 H 2.45 0.02 2 747 . 86 GLU HG2 H 2.78 0.02 2 748 . 86 GLU C C 176.1 0.2 1 749 . 86 GLU CA C 59.3 0.2 1 750 . 86 GLU CB C 28.9 0.2 1 751 . 86 GLU N N 117.2 0.2 1 752 . 87 LYS H H 8.11 0.02 1 753 . 87 LYS HA H 3.83 0.02 1 754 . 87 LYS HB2 H 1.89 0.02 2 755 . 87 LYS HD2 H 1.76 0.02 2 756 . 87 LYS C C 177.3 0.2 1 757 . 87 LYS CA C 60.1 0.2 1 758 . 87 LYS CB C 30.1 0.2 1 759 . 87 LYS N N 119.5 0.2 1 760 . 88 GLU H H 8.44 0.02 1 761 . 88 GLU HA H 3.96 0.02 1 762 . 88 GLU HB2 H 2.05 0.02 2 763 . 88 GLU HB3 H 0.00 0.02 2 764 . 88 GLU HG2 H 2.19 0.02 2 765 . 88 GLU C C 176.5 0.2 1 766 . 88 GLU CA C 57.3 0.2 1 767 . 88 GLU CB C 27.3 0.2 1 768 . 88 GLU N N 119.7 0.2 1 769 . 89 GLN H H 7.96 0.02 1 770 . 89 GLN HA H 3.95 0.02 1 771 . 89 GLN HB2 H 2.23 0.02 2 772 . 89 GLN C C 177.0 0.2 1 773 . 89 GLN CA C 56.9 0.2 1 774 . 89 GLN CB C 26.9 0.2 1 775 . 89 GLN N N 118.9 0.2 1 776 . 90 ILE H H 8.59 0.02 1 777 . 90 ILE HA H 3.42 0.02 1 778 . 90 ILE HB H 1.82 0.02 1 779 . 90 ILE HG2 H 0.88 0.02 1 780 . 90 ILE HD1 H 0.79 0.02 1 781 . 90 ILE C C 174.9 0.2 1 782 . 90 ILE CA C 64.3 0.2 1 783 . 90 ILE CB C 35.6 0.2 1 784 . 90 ILE CG2 C 11.7 0.2 1 785 . 90 ILE N N 118.6 0.2 1 786 . 91 THR H H 8.17 0.02 1 787 . 91 THR HA H 4.27 0.02 1 788 . 91 THR HB H 3.63 0.02 1 789 . 91 THR HG2 H 1.17 0.02 1 790 . 91 THR C C 174.3 0.2 1 791 . 91 THR CG2 C 19.1 0.2 1 792 . 91 THR N N 116.2 0.2 1 793 . 92 GLN H H 7.91 0.02 1 794 . 92 GLN HA H 3.92 0.02 1 795 . 92 GLN HB2 H 2.01 0.02 2 796 . 92 GLN HG2 H 2.21 0.02 2 797 . 92 GLN C C 175.7 0.2 1 798 . 92 GLN CA C 56.5 0.2 1 799 . 92 GLN CB C 25.4 0.2 1 800 . 92 GLN N N 121.4 0.2 1 801 . 93 HIS H H 7.61 0.02 1 802 . 93 HIS HA H 3.94 0.02 1 803 . 93 HIS HB2 H 0.93 0.02 2 804 . 93 HIS HD2 H 6.39 0.02 1 805 . 93 HIS HE1 H 7.86 0.02 1 806 . 93 HIS C C 175.4 0.2 1 807 . 93 HIS CA C 57.3 0.2 1 808 . 93 HIS CB C 24.1 0.2 1 809 . 93 HIS CD2 C 121.9 0.2 1 810 . 93 HIS CE1 C 136.1 0.2 1 811 . 93 HIS N N 118.5 0.2 1 812 . 94 ILE H H 8.08 0.02 1 813 . 94 ILE HA H 3.43 0.02 1 814 . 94 ILE HB H 1.74 0.02 1 815 . 94 ILE HG12 H 0.87 0.02 2 816 . 94 ILE HG2 H 0.67 0.02 1 817 . 94 ILE HD1 H 0.48 0.02 1 818 . 94 ILE C C 175.8 0.2 1 819 . 94 ILE CA C 63.6 0.2 1 820 . 94 ILE CB C 35.8 0.2 1 821 . 94 ILE CG1 C 22.6 0.2 1 822 . 94 ILE CG2 C 14.7 0.2 1 823 . 94 ILE CD1 C 12.8 0.2 1 824 . 94 ILE N N 120.1 0.2 1 825 . 95 ALA H H 7.85 0.02 1 826 . 95 ALA HA H 4.08 0.02 1 827 . 95 ALA HB H 1.39 0.02 1 828 . 95 ALA C C 178.5 0.2 1 829 . 95 ALA CA C 52.9 0.2 1 830 . 95 ALA CB C 15.2 0.2 1 831 . 95 ALA N N 123.7 0.2 1 832 . 96 ASP H H 8.17 0.02 1 833 . 96 ASP HA H 4.34 0.02 1 834 . 96 ASP HB2 H 2.64 0.02 2 835 . 96 ASP CA C 54.8 0.2 1 836 . 96 ASP CB C 38.5 0.2 1 837 . 96 ASP N N 119.2 0.2 1 838 . 97 LEU H H 7.96 0.02 1 839 . 97 LEU HA H 4.19 0.02 1 840 . 97 LEU HB2 H 1.89 0.02 2 841 . 97 LEU HB3 H 1.96 0.02 2 842 . 97 LEU HD2 H 1.01 0.02 1 843 . 97 LEU C C 176.9 0.2 1 844 . 97 LEU CA C 55.5 0.2 1 845 . 97 LEU CB C 39.5 0.2 1 846 . 97 LEU CD2 C 22.4 0.2 1 847 . 97 LEU N N 120.8 0.2 1 848 . 98 SER H H 8.18 0.02 1 849 . 98 SER HA H 4.29 0.02 1 850 . 98 SER HB2 H 3.98 0.02 2 851 . 98 SER C C 174.0 0.2 1 852 . 98 SER CA C 58.5 0.2 1 853 . 98 SER CB C 61.0 0.2 1 854 . 98 SER N N 114.1 0.2 1 855 . 99 SER H H 7.95 0.02 1 856 . 99 SER HA H 4.34 0.02 1 857 . 99 SER HB2 H 3.97 0.02 2 858 . 99 SER C C 173.3 0.2 1 859 . 99 SER CA C 57.7 0.2 1 860 . 99 SER CB C 61.1 0.2 1 861 . 99 SER N N 116.3 0.2 1 862 . 100 LYS H H 7.83 0.02 1 863 . 100 LYS HA H 4.23 0.02 1 864 . 100 LYS HB2 H 1.89 0.02 2 865 . 100 LYS HG2 H 1.51 0.02 2 866 . 100 LYS HD2 H 1.81 0.02 2 867 . 100 LYS HE2 H 2.92 0.02 2 868 . 100 LYS C C 171.7 0.2 1 869 . 100 LYS CA C 55.0 0.2 1 870 . 100 LYS CB C 30.4 0.2 1 871 . 100 LYS N N 121.6 0.2 1 872 . 101 ALA H H 7.90 0.02 1 873 . 101 ALA HA H 4.25 0.02 1 874 . 101 ALA HB H 1.40 0.02 1 875 . 101 ALA C C 175.7 0.2 1 876 . 101 ALA CA C 50.8 0.2 1 877 . 101 ALA CB C 16.5 0.2 1 878 . 101 ALA N N 122.5 0.2 1 879 . 102 ALA H H 8.01 0.02 1 880 . 102 ALA HA H 4.28 0.02 1 881 . 102 ALA HB H 1.40 0.02 1 882 . 102 ALA C C 176.2 0.2 1 883 . 102 ALA CA C 50.8 0.2 1 884 . 102 ALA CB C 16.8 0.2 1 885 . 102 ALA N N 122.0 0.2 1 886 . 103 GLY H H 8.13 0.02 1 887 . 103 GLY HA2 H 3.95 0.02 2 888 . 103 GLY C C 171.8 0.2 1 889 . 103 GLY CA C 43.1 0.2 1 890 . 103 GLY N N 107.2 0.2 1 891 . 104 THR H H 7.96 0.02 1 892 . 104 THR HA H 4.53 0.02 1 893 . 104 THR HB H 4.10 0.02 1 894 . 104 THR HG2 H 1.19 0.02 1 895 . 104 THR CA C 57.8 0.2 1 896 . 104 THR CB C 43.1 0.2 1 897 . 104 THR N N 116.1 0.2 1 898 . 108 LYS H H 8.37 0.02 1 899 . 108 LYS N N 121.8 0.2 1 900 . 109 ALA H H 7.91 0.02 1 901 . 109 ALA HA H 4.25 0.02 1 902 . 109 ALA HB H 1.40 0.02 1 903 . 109 ALA C C 175.1 0.2 1 904 . 109 ALA CA C 50.6 0.2 1 905 . 109 ALA CB C 16.8 0.2 1 906 . 109 ALA N N 123.0 0.2 1 907 . 110 VAL H H 8.09 0.02 1 908 . 110 VAL HA H 4.04 0.02 1 909 . 110 VAL HB H 1.96 0.02 1 910 . 110 VAL C C 173.9 0.2 1 911 . 110 VAL CA C 60.2 0.2 1 912 . 110 VAL CB C 30.5 0.2 1 913 . 110 VAL N N 120.1 0.2 1 914 . 111 VAL H H 8.18 0.02 1 915 . 111 VAL HA H 4.03 0.02 1 916 . 111 VAL HB H 1.96 0.02 1 917 . 111 VAL C C 173.6 0.2 1 918 . 111 VAL CA C 60.1 0.2 1 919 . 111 VAL CB C 30.4 0.2 1 920 . 111 VAL N N 124.7 0.2 1 921 . 112 GLN H H 8.39 0.02 1 922 . 112 GLN HA H 4.25 0.02 1 923 . 112 GLN HB2 H 1.97 0.02 2 924 . 112 GLN C C 173.8 0.2 1 925 . 112 GLN CA C 53.5 0.2 1 926 . 112 GLN CB C 27.3 0.2 1 927 . 112 GLN N N 124.7 0.2 1 928 . 113 ALA H H 8.28 0.02 1 929 . 113 ALA HA H 4.45 0.02 1 930 . 113 ALA HB H 1.30 0.02 1 931 . 113 ALA C C 175.1 0.2 1 932 . 113 ALA CA C 50.1 0.2 1 933 . 113 ALA CB C 17.0 0.2 1 934 . 113 ALA N N 125.8 0.2 1 935 . 114 LYS H H 8.22 0.02 1 936 . 114 LYS HA H 4.23 0.02 1 937 . 114 LYS HB2 H 1.67 0.02 2 938 . 114 LYS C C 174.1 0.2 1 939 . 114 LYS CA C 53.9 0.2 1 940 . 114 LYS CB C 30.9 0.2 1 941 . 114 LYS N N 120.6 0.2 1 942 . 115 LEU H H 8.27 0.02 1 943 . 115 LEU HA H 4.41 0.02 1 944 . 115 LEU HB2 H 1.57 0.02 2 945 . 115 LEU HB3 H 1.62 0.02 2 946 . 115 LEU C C 175.1 0.2 1 947 . 115 LEU CA C 53.1 0.2 1 948 . 115 LEU CB C 40.2 0.2 1 949 . 115 LEU N N 123.8 0.2 1 950 . 116 THR H H 8.08 0.02 1 951 . 116 THR HA H 4.41 0.02 1 952 . 116 THR HB H 4.28 0.02 1 953 . 116 THR C C 171.6 0.2 1 954 . 116 THR CA C 59.2 0.2 1 955 . 116 THR CB C 67.8 0.2 1 956 . 116 THR N N 114.7 0.2 1 957 . 117 THR H H 7.73 0.02 1 958 . 117 THR HA H 4.13 0.02 1 959 . 117 THR HB H 4.09 0.02 1 960 . 117 THR HG2 H 1.12 0.02 1 961 . 117 THR CA C 61.1 0.2 1 962 . 117 THR CB C 68.3 0.2 1 963 . 117 THR N N 120.9 0.2 1 stop_ save_