data_5041 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure and backbone dynamics of human DNA ligase IIIalpha BRCT domain ; _BMRB_accession_number 5041 _BMRB_flat_file_name bmr5041.str _Entry_type original _Submission_date 2001-06-01 _Accession_date 2001-06-01 _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 Krishnan V. V. . 2 Thornton K. H. . 3 Thelen M. P. . 4 Cosman M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 393 "13C chemical shifts" 310 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-10-22 update BMRB 'addition of relationship loop' 2001-11-08 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 6353 'chemical shifs of RFC p140 375-480 BRCT domain in complex with DNA' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure and Backbone Dynamics of the Human DNA Ligase IIIalpha BRCT Domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11683624 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Krishnan V. V. . 2 Thornton K. H. . 3 Thelen M. P. . 4 Cosman M. . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 40 _Journal_issue 44 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13158 _Page_last 13166 _Year 2001 _Details . loop_ _Keyword 'parallel beta sheet' stop_ save_ ################################## # Molecular system description # ################################## save_system_BRCT _Saveframe_category molecular_system _Mol_system_name 'DNA Ligase III, BRCT domain (E.C.6.5.1.1)' _Abbreviation_common BRCT _Enzyme_commission_number 6.5.1.1 loop_ _Mol_system_component_name _Mol_label 'DNA LIGASE III, unit I' $BRCT 'DNA LIGASE III, unit II' $BRCT stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'DNA LIGASE III, unit I' 1 'DNA LIGASE III, unit II' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_BRCT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'DNA Ligase III' _Abbreviation_common BRCT _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; GSADETLCQTKVLLDIFTGV RLYLPPSTPDFSRLRRYFVA FDGDLVQEFDMTSATHVLGS RDKNPAAQQVSPEWIWACIR KRRLVAPC ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 ALA 4 ASP 5 GLU 6 THR 7 LEU 8 CYS 9 GLN 10 THR 11 LYS 12 VAL 13 LEU 14 LEU 15 ASP 16 ILE 17 PHE 18 THR 19 GLY 20 VAL 21 ARG 22 LEU 23 TYR 24 LEU 25 PRO 26 PRO 27 SER 28 THR 29 PRO 30 ASP 31 PHE 32 SER 33 ARG 34 LEU 35 ARG 36 ARG 37 TYR 38 PHE 39 VAL 40 ALA 41 PHE 42 ASP 43 GLY 44 ASP 45 LEU 46 VAL 47 GLN 48 GLU 49 PHE 50 ASP 51 MET 52 THR 53 SER 54 ALA 55 THR 56 HIS 57 VAL 58 LEU 59 GLY 60 SER 61 ARG 62 ASP 63 LYS 64 ASN 65 PRO 66 ALA 67 ALA 68 GLN 69 GLN 70 VAL 71 SER 72 PRO 73 GLU 74 TRP 75 ILE 76 TRP 77 ALA 78 CYS 79 ILE 80 ARG 81 LYS 82 ARG 83 ARG 84 LEU 85 VAL 86 ALA 87 PRO 88 CYS 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 1IMO "Nmr Structure Of Human Dna Ligase Iiialpha Brct Domain" 98.86 88 100.00 100.00 1.34e-56 PDB 1IN1 "Nmr Structure Of Human Dna Ligase Iiialpha Brct Domain" 98.86 88 100.00 100.00 1.34e-56 PDB 3PC8 "X-Ray Crystal Structure Of The Heterodimeric Complex Of Xrcc1 And Dna Ligase Iii-Alpha Brct Domains" 100.00 88 97.73 97.73 1.16e-55 PDB 3QVG "Xrcc1 Bound To Dna Ligase" 98.86 89 98.85 98.85 6.57e-56 DBJ BAH13269 "unnamed protein product [Homo sapiens]" 98.86 738 98.85 100.00 9.17e-53 EMBL CAA59230 "DNA ligase III [Homo sapiens]" 98.86 922 98.85 100.00 3.13e-52 GB AAH68005 "Ligase III, DNA, ATP-dependent [Homo sapiens]" 98.86 1009 98.85 100.00 9.68e-52 GB ADP89974 "DNA ligase 3 [Homo sapiens]" 98.86 1009 98.85 100.00 9.68e-52 GB ADP89976 "DNA ligase 3 [Homo sapiens]" 98.86 1009 98.85 100.00 9.68e-52 GB ADP89978 "DNA ligase 3 [Homo sapiens]" 98.86 1009 98.85 100.00 9.68e-52 GB ADP89980 "DNA ligase 3 [Homo sapiens]" 98.86 1009 98.85 100.00 9.68e-52 REF NP_001252899 "DNA ligase 3 [Macaca mulatta]" 98.86 1009 98.85 100.00 9.68e-52 REF NP_039269 "DNA ligase 3 isoform alpha precursor [Homo sapiens]" 98.86 1009 98.85 100.00 9.68e-52 REF XP_003912656 "PREDICTED: DNA ligase 3 isoform X1 [Papio anubis]" 98.86 1009 98.85 100.00 7.78e-52 REF XP_004041980 "PREDICTED: DNA ligase 3 isoform 1 [Gorilla gorilla gorilla]" 98.86 1009 98.85 100.00 1.06e-51 REF XP_005258027 "PREDICTED: DNA ligase 3 isoform X1 [Homo sapiens]" 98.86 1018 98.85 100.00 9.47e-52 SP P49916 "RecName: Full=DNA ligase 3; AltName: Full=DNA ligase III; AltName: Full=Polydeoxyribonucleotide synthase [ATP] 3 [Homo sapiens]" 98.86 1009 98.85 100.00 9.68e-52 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BRCT 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 $BRCT 'recombinant technology' 'E. coli' . . . . 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 $BRCT 1.0 mM . . '[U-13C; U-15N]' NaH2PO4 50 mM . . . NaCl 150 mM . . . DTT 25 mM . . [U-2H] H2O . % 90 95 . D2O . % 5 10 . 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 $BRCT 1.0 mM . . [U-15N] NaH2PO4 50 mM . . . NaCl 150 mM . . . DTT 25 mM . . [U-2H] H2O . % 90 95 . D2O . % 5 10 . stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 2.3 loop_ _Task processing stop_ _Details 'MSI Inc.' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Task 'data analysis' stop_ _Details 'Bax et al.' save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' refinement stop_ _Details 'Wuthrich et al.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated 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_DQF-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated 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 DQF-COSY _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 6.6 . n/a temperature 288 . K 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_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'DNA LIGASE III, unit I' _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 GLY CA C 43.318 . 1 2 . 1 GLY C C 170.752 . 1 3 . 2 SER H H 8.830 . 1 4 . 2 SER N N 116.231 . 1 5 . 2 SER CA C 58.791 . 1 6 . 2 SER C C 177.675 . 1 7 . 2 SER HA H 4.390 . 1 8 . 2 SER CB C 63.601 . 1 9 . 2 SER HB2 H 3.830 . 2 10 . 2 SER HB3 H 3.880 . 2 11 . 3 ALA H H 8.599 . 1 12 . 3 ALA N N 125.710 . 1 13 . 3 ALA CA C 53.287 . 1 14 . 3 ALA C C 177.677 . 1 15 . 3 ALA CB C 18.512 . 1 16 . 3 ALA HB H 1.192 . 1 17 . 3 ALA HA H 3.973 . 1 18 . 4 ASP H H 8.054 . 1 19 . 4 ASP N N 117.711 . 1 20 . 4 ASP CA C 54.958 . 1 21 . 4 ASP C C 176.905 . 1 22 . 4 ASP CB C 40.804 . 1 23 . 4 ASP HA H 4.404 . 1 24 . 4 ASP HB2 H 2.564 . 2 25 . 4 ASP HB3 H 2.646 . 2 26 . 5 GLU H H 8.241 . 1 27 . 5 GLU N N 121.170 . 1 28 . 5 GLU CA C 57.356 . 1 29 . 5 GLU C C 177.182 . 1 30 . 5 GLU CB C 29.870 . 1 31 . 5 GLU HA H 4.194 . 1 32 . 5 GLU HB2 H 1.922 . 2 33 . 5 GLU HB3 H 2.025 . 2 34 . 5 GLU HG2 H 2.230 . 2 35 . 5 GLU CG C 36.230 . 1 36 . 6 THR H H 8.114 . 1 37 . 6 THR N N 114.562 . 1 38 . 6 THR CA C 63.400 . 1 39 . 6 THR C C 175.118 . 1 40 . 6 THR HA H 4.080 . 1 41 . 6 THR HG2 H 1.160 . 1 42 . 6 THR HB H 4.065 . 1 43 . 6 THR CB C 29.268 . 1 44 . 7 LEU H H 8.053 . 1 45 . 7 LEU N N 122.999 . 1 46 . 7 LEU CA C 55.395 . 1 47 . 7 LEU C C 177.350 . 1 48 . 7 LEU CB C 41.880 . 1 49 . 7 LEU HA H 4.220 . 1 50 . 7 LEU HB3 H 1.529 . 1 51 . 7 LEU HB2 H 1.451 . 1 52 . 7 LEU HD1 H 0.681 . 1 53 . 7 LEU CD1 C 23.474 . 1 54 . 7 LEU HG H 1.476 . 2 55 . 7 LEU CG C 26.999 . 1 56 . 8 CYS H H 8.109 . 1 57 . 8 CYS N N 118.763 . 1 58 . 8 CYS CA C 59.592 . 1 59 . 8 CYS C C 174.874 . 1 60 . 8 CYS CB C 27.444 . 1 61 . 8 CYS HB2 H 2.849 . 2 62 . 8 CYS HA H 4.307 . 1 63 . 9 GLN H H 8.309 . 1 64 . 9 GLN N N 121.422 . 1 65 . 9 GLN CA C 56.110 . 1 66 . 9 GLN C C 176.004 . 1 67 . 9 GLN CB C 29.107 . 1 68 . 9 GLN HA H 4.321 . 1 69 . 9 GLN HB3 H 2.136 . 2 70 . 9 GLN HB2 H 1.998 . 2 71 . 9 GLN HG2 H 2.342 . 2 72 . 9 GLN CG C 33.785 . 1 73 . 10 THR H H 8.029 . 1 74 . 10 THR N N 113.986 . 1 75 . 10 THR CA C 62.291 . 1 76 . 10 THR C C 174.284 . 1 77 . 10 THR CB C 69.420 . 1 78 . 10 THR HG2 H 1.145 . 1 79 . 10 THR HB H 4.085 . 1 80 . 10 THR HA H 4.298 . 1 81 . 10 THR CG2 C 21.738 . 1 82 . 11 LYS H H 8.266 . 1 83 . 11 LYS N N 122.946 . 1 84 . 11 LYS CA C 56.302 . 1 85 . 11 LYS C C 176.081 . 1 86 . 11 LYS CB C 32.854 . 1 87 . 11 LYS HA H 4.416 . 1 88 . 11 LYS HB2 H 1.851 . 1 89 . 11 LYS HB3 H 1.891 . 1 90 . 11 LYS HG2 H 1.406 . 1 91 . 11 LYS CG C 25.052 . 1 92 . 11 LYS HD2 H 1.651 . 2 93 . 11 LYS CD C 28.942 . 1 94 . 11 LYS HE2 H 2.946 . 2 95 . 11 LYS CE C 41.892 . 1 96 . 12 VAL H H 7.872 . 1 97 . 12 VAL CA C 62.600 . 1 98 . 12 VAL N N 119.344 . 1 99 . 12 VAL CB C 32.926 . 1 100 . 12 VAL HA H 4.214 . 1 101 . 12 VAL HB H 2.128 . 1 102 . 12 VAL HG2 H 0.982 . 2 103 . 12 VAL CG2 C 41.626 . 1 104 . 12 VAL HG1 H 0.978 . 2 105 . 13 LEU H H 7.838 . 1 106 . 13 LEU N N 122.924 . 1 107 . 13 LEU C C 175.985 . 1 108 . 13 LEU CA C 53.787 . 1 109 . 13 LEU HA H 4.409 . 1 110 . 13 LEU HD2 H 0.566 . 1 111 . 13 LEU CD2 C 23.526 . 1 112 . 13 LEU HD1 H 0.091 . 1 113 . 13 LEU CD1 C 25.331 . 1 114 . 14 LEU H H 6.980 . 1 115 . 14 LEU N N 121.360 . 1 116 . 14 LEU CA C 54.504 . 1 117 . 14 LEU C C 175.262 . 1 118 . 14 LEU CB C 43.623 . 1 119 . 14 LEU HA H 4.114 . 1 120 . 14 LEU HB3 H 1.276 . 2 121 . 14 LEU CD1 C 23.504 . 1 122 . 14 LEU HD1 H 0.759 . 1 123 . 14 LEU HD2 H 0.737 . 1 124 . 14 LEU CD2 C 25.208 . 1 125 . 14 LEU HG H 1.591 . 1 126 . 14 LEU CG C 26.908 . 1 127 . 15 ASP H H 8.367 . 1 128 . 15 ASP N N 121.794 . 1 129 . 15 ASP CA C 52.701 . 1 130 . 15 ASP HA H 4.597 . 1 131 . 15 ASP HB2 H 2.639 . 2 132 . 15 ASP HB3 H 2.745 . 2 133 . 15 ASP CB C 39.169 . 1 134 . 16 ILE H H 7.606 . 1 135 . 16 ILE CA C 63.000 . 1 136 . 16 ILE N N 121.217 . 1 137 . 16 ILE HA H 3.735 . 1 138 . 16 ILE HG2 H -0.552 . 1 139 . 16 ILE HD1 H 0.261 . 1 140 . 16 ILE HB H 0.973 . 1 141 . 16 ILE HG13 H 1.157 . 1 142 . 16 ILE CB C 40.686 . 1 143 . 16 ILE CG2 C 55.085 . 1 144 . 16 ILE CD1 C 53.949 . 1 145 . 16 ILE CG1 C 27.674 . 1 146 . 16 ILE HG12 H 0.273 . 2 147 . 17 PHE CA C 57.234 . 1 148 . 17 PHE C C 172.095 . 1 149 . 17 PHE CB C 38.440 . 1 150 . 17 PHE H H 8.076 . 1 151 . 17 PHE N N 114.928 . 1 152 . 17 PHE HB3 H 2.936 . 2 153 . 17 PHE HA H 4.379 . 1 154 . 18 THR CA C 64.660 . 1 155 . 18 THR C C 176.209 . 1 156 . 18 THR H H 6.995 . 1 157 . 18 THR N N 114.808 . 1 158 . 18 THR HB H 3.584 . 1 159 . 18 THR CB C 69.224 . 1 160 . 18 THR HA H 3.865 . 1 161 . 18 THR HG2 H 1.251 . 1 162 . 18 THR CG2 C 21.498 . 1 163 . 19 GLY H H 9.110 . 1 164 . 19 GLY CA C 45.525 . 1 165 . 19 GLY N N 116.611 . 1 166 . 19 GLY C C 174.196 . 1 167 . 19 GLY HA2 H 3.710 . 1 168 . 19 GLY HA3 H 4.283 . 1 169 . 20 VAL H H 8.740 . 1 170 . 20 VAL N N 123.206 . 1 171 . 20 VAL CA C 63.021 . 1 172 . 20 VAL C C 175.033 . 1 173 . 20 VAL HA H 4.125 . 1 174 . 20 VAL HB H 2.751 . 1 175 . 20 VAL HG1 H 0.916 . 2 176 . 20 VAL CB C 31.281 . 1 177 . 20 VAL HG2 H 1.042 . 2 178 . 20 VAL CG2 C 22.668 . 1 179 . 20 VAL CG1 C 20.812 . 1 180 . 21 ARG H H 9.095 . 1 181 . 21 ARG N N 130.245 . 1 182 . 21 ARG CA C 54.462 . 1 183 . 21 ARG C C 174.614 . 1 184 . 21 ARG CB C 30.884 . 1 185 . 21 ARG HA H 5.461 . 1 186 . 21 ARG HG2 H 1.424 . 2 187 . 21 ARG HB2 H 1.623 . 2 188 . 21 ARG HB3 H 2.104 . 2 189 . 21 ARG HD2 H 3.259 . 2 190 . 21 ARG CG C 29.188 . 1 191 . 21 ARG HG3 H 1.466 . 2 192 . 22 LEU H H 8.830 . 1 193 . 22 LEU N N 126.422 . 1 194 . 22 LEU CA C 53.242 . 1 195 . 22 LEU C C 175.717 . 1 196 . 22 LEU HA H 5.116 . 1 197 . 22 LEU HD1 H -0.426 . 1 198 . 22 LEU HD2 H 0.382 . 1 199 . 22 LEU CD1 C 24.915 . 1 200 . 22 LEU HG H 0.818 . 1 201 . 22 LEU CD2 C 24.283 . 1 202 . 22 LEU HB3 H 1.725 . 1 203 . 22 LEU CB C 44.271 . 1 204 . 22 LEU HB2 H 0.786 . 1 205 . 22 LEU CG C 26.534 . 1 206 . 23 TYR H H 8.287 . 1 207 . 23 TYR N N 125.484 . 1 208 . 23 TYR CA C 56.887 . 1 209 . 23 TYR C C 171.880 . 1 210 . 23 TYR CB C 39.241 . 1 211 . 23 TYR HA H 4.959 . 1 212 . 23 TYR HB2 H 2.671 . 2 213 . 23 TYR HB3 H 2.827 . 2 214 . 24 LEU N N 131.962 . 1 215 . 24 LEU H H 8.169 . 1 216 . 24 LEU CA C 49.941 . 1 217 . 24 LEU HA H 4.540 . 1 218 . 24 LEU HD2 H 0.627 . 1 219 . 24 LEU CD2 C 25.188 . 1 220 . 24 LEU HG H 1.481 . 1 221 . 24 LEU HD1 H 0.376 . 1 222 . 24 LEU CD1 C 25.973 . 1 223 . 24 LEU CG C 26.971 . 1 224 . 25 PRO HD2 H 3.497 . 2 225 . 25 PRO HD3 H 3.710 . 1 226 . 26 PRO CA C 63.989 . 1 227 . 26 PRO C C 175.392 . 1 228 . 27 SER H H 7.295 . 1 229 . 27 SER N N 108.200 . 1 230 . 27 SER CA C 57.824 . 1 231 . 27 SER C C 174.329 . 1 232 . 27 SER HA H 4.248 . 1 233 . 27 SER HB2 H 3.736 . 2 234 . 27 SER CB C 62.754 . 1 235 . 27 SER HB3 H 4.052 . 2 236 . 28 THR H H 7.837 . 1 237 . 28 THR N N 122.377 . 1 238 . 28 THR HG2 H 1.321 . 1 239 . 28 THR HB H 3.922 . 1 240 . 28 THR CB C 71.047 . 1 241 . 28 THR HA H 4.158 . 1 242 . 28 THR CA C 62.663 . 1 243 . 28 THR CG2 C 20.878 . 1 244 . 29 PRO CA C 63.922 . 1 245 . 29 PRO CB C 31.397 . 1 246 . 29 PRO HD3 H 4.080 . 1 247 . 29 PRO HD2 H 3.678 . 2 248 . 29 PRO HB3 H 2.376 . 2 249 . 29 PRO HA H 4.400 . 1 250 . 29 PRO HB2 H 1.917 . 2 251 . 29 PRO HG2 H 2.049 . 2 252 . 29 PRO CG C 28.245 . 1 253 . 29 PRO HG3 H 2.165 . 2 254 . 29 PRO CD C 51.118 . 1 255 . 30 ASP H H 9.214 . 1 256 . 30 ASP N N 121.700 . 1 257 . 30 ASP CA C 54.779 . 1 258 . 30 ASP C C 177.008 . 1 259 . 30 ASP HB2 H 2.524 . 2 260 . 30 ASP HA H 4.536 . 1 261 . 30 ASP CB C 42.140 . 1 262 . 30 ASP HB3 H 3.410 . 2 263 . 31 PHE H H 7.684 . 1 264 . 31 PHE N N 116.918 . 1 265 . 31 PHE CA C 22.718 . 1 266 . 31 PHE C C 175.216 . 1 267 . 31 PHE CB C 40.599 . 1 268 . 31 PHE HB3 H 2.888 . 2 269 . 31 PHE HA H 3.663 . 1 270 . 32 SER H H 8.835 . 1 271 . 32 SER N N 111.701 . 1 272 . 32 SER CA C 62.456 . 1 273 . 32 SER C C 177.008 . 1 274 . 32 SER HA H 3.942 . 1 275 . 32 SER HB3 H 3.700 . 2 276 . 32 SER CB C 22.538 . 1 277 . 33 ARG H H 8.146 . 1 278 . 33 ARG N N 123.957 . 1 279 . 33 ARG CA C 60.087 . 1 280 . 33 ARG C C 177.792 . 1 281 . 33 ARG HA H 4.253 . 1 282 . 33 ARG HB2 H 1.964 . 2 283 . 33 ARG HB3 H 2.095 . 2 284 . 33 ARG CB C 31.059 . 1 285 . 33 ARG HD2 H 3.287 . 2 286 . 33 ARG CG C 28.743 . 1 287 . 33 ARG HG2 H 1.772 . 2 288 . 33 ARG HG3 H 2.056 . 1 289 . 34 LEU H H 8.243 . 1 290 . 34 LEU N N 119.505 . 1 291 . 34 LEU CA C 58.287 . 1 292 . 34 LEU C C 178.009 . 1 293 . 34 LEU HA H 3.652 . 1 294 . 34 LEU HD2 H 0.837 . 1 295 . 34 LEU HD1 H 0.550 . 1 296 . 34 LEU HB3 H 1.730 . 1 297 . 34 LEU CD1 C 23.294 . 1 298 . 34 LEU CD2 C 27.415 . 1 299 . 34 LEU CB C 43.273 . 1 300 . 34 LEU HG H 1.814 . 1 301 . 34 LEU CG C 27.205 . 1 302 . 35 ARG H H 8.473 . 1 303 . 35 ARG N N 115.924 . 1 304 . 35 ARG CA C 60.049 . 1 305 . 35 ARG HA H 3.342 . 1 306 . 35 ARG HB2 H 0.847 . 1 307 . 35 ARG HB3 H 1.519 . 1 308 . 35 ARG CB C 29.500 . 1 309 . 35 ARG HG2 H 1.263 . 1 310 . 35 ARG HG3 H 1.463 . 1 311 . 35 ARG CG C 26.721 . 1 312 . 35 ARG HD2 H 2.845 . 2 313 . 35 ARG CD C 43.472 . 1 314 . 36 ARG H H 7.685 . 1 315 . 36 ARG N N 117.501 . 1 316 . 36 ARG CA C 19.440 . 1 317 . 36 ARG HA H 3.513 . 1 318 . 37 TYR CA C 62.109 . 1 319 . 37 TYR C C 176.829 . 1 320 . 37 TYR CB C 37.901 . 1 321 . 37 TYR H H 8.089 . 1 322 . 37 TYR N N 114.778 . 1 323 . 38 PHE CA C 61.000 . 1 324 . 38 PHE C C 177.203 . 1 325 . 38 PHE H H 8.346 . 1 326 . 38 PHE N N 119.468 . 1 327 . 38 PHE HA H 4.542 . 1 328 . 38 PHE HB2 H 2.600 . 2 329 . 38 PHE HB3 H 2.707 . 2 330 . 38 PHE CB C 40.988 . 1 331 . 39 VAL CA C 65.372 . 1 332 . 39 VAL C C 180.453 . 1 333 . 39 VAL H H 8.278 . 1 334 . 39 VAL N N 116.992 . 1 335 . 39 VAL HA H 3.463 . 1 336 . 39 VAL HB H 2.066 . 1 337 . 39 VAL CB C 31.675 . 1 338 . 39 VAL HG1 H 0.861 . 2 339 . 39 VAL HG2 H 1.032 . 2 340 . 39 VAL CG1 C 41.784 . 1 341 . 39 VAL CG2 C 44.100 . 1 342 . 40 ALA CA C 55.509 . 1 343 . 40 ALA C C 178.590 . 1 344 . 40 ALA CB C 19.476 . 1 345 . 40 ALA H H 8.397 . 1 346 . 40 ALA N N 122.800 . 1 347 . 40 ALA HB H 0.915 . 1 348 . 40 ALA HA H 3.515 . 1 349 . 41 PHE H H 7.409 . 1 350 . 41 PHE N N 113.197 . 1 351 . 41 PHE CA C 56.394 . 1 352 . 41 PHE C C 176.054 . 1 353 . 41 PHE HA H 5.459 . 1 354 . 42 ASP C C 174.279 . 1 355 . 42 ASP H H 7.620 . 1 356 . 42 ASP N N 115.595 . 1 357 . 42 ASP CA C 56.294 . 1 358 . 42 ASP HA H 4.403 . 1 359 . 42 ASP HB2 H 2.928 . 2 360 . 43 GLY H H 7.889 . 1 361 . 43 GLY CA C 45.090 . 1 362 . 43 GLY N N 106.144 . 1 363 . 43 GLY C C 172.189 . 1 364 . 43 GLY HA2 H 3.467 . 1 365 . 44 ASP H H 7.739 . 1 366 . 44 ASP CA C 52.767 . 1 367 . 44 ASP N N 121.500 . 1 368 . 44 ASP C C 174.533 . 1 369 . 44 ASP CB C 43.474 . 1 370 . 44 ASP HA H 5.055 . 1 371 . 44 ASP HB2 H 2.669 . 2 372 . 44 ASP HB3 H 2.832 . 2 373 . 45 LEU H H 7.842 . 1 374 . 45 LEU N N 125.075 . 1 375 . 45 LEU CA C 53.747 . 1 376 . 45 LEU C C 176.869 . 1 377 . 45 LEU CB C 43.599 . 1 378 . 45 LEU HB2 H 1.567 . 2 379 . 45 LEU HA H 5.173 . 1 380 . 45 LEU HB3 H 1.709 . 1 381 . 45 LEU HD2 H 0.927 . 1 382 . 45 LEU CD2 C 26.460 . 1 383 . 45 LEU HD1 H 0.861 . 1 384 . 46 VAL N N 121.266 . 1 385 . 46 VAL H H 8.141 . 1 386 . 46 VAL CA C 60.384 . 1 387 . 46 VAL C C 175.906 . 1 388 . 46 VAL CB C 33.440 . 1 389 . 46 VAL HA H 4.401 . 1 390 . 46 VAL HB H 1.942 . 1 391 . 46 VAL HG1 H 0.792 . 1 392 . 46 VAL HG2 H 0.848 . 1 393 . 46 VAL CG1 C 37.372 . 1 394 . 46 VAL CG2 C 22.500 . 1 395 . 47 GLN H H 8.967 . 1 396 . 47 GLN N N 123.063 . 1 397 . 47 GLN CA C 54.561 . 1 398 . 47 GLN C C 177.062 . 1 399 . 47 GLN CB C 29.700 . 1 400 . 47 GLN HA H 4.491 . 1 401 . 47 GLN HB2 H 1.508 . 2 402 . 47 GLN HB3 H 2.073 . 2 403 . 47 GLN HG2 H 2.507 . 2 404 . 47 GLN CG C 34.156 . 1 405 . 48 GLU H H 8.863 . 1 406 . 48 GLU N N 120.514 . 1 407 . 48 GLU CA C 60.110 . 1 408 . 48 GLU CB C 29.411 . 1 409 . 48 GLU HA H 3.506 . 1 410 . 48 GLU HB3 H 2.104 . 2 411 . 48 GLU HB2 H 1.956 . 2 412 . 49 PHE H H 7.516 . 1 413 . 49 PHE N N 113.223 . 1 414 . 49 PHE CA C 57.380 . 1 415 . 49 PHE C C 175.228 . 1 416 . 49 PHE CB C 37.649 . 1 417 . 49 PHE HB2 H 3.091 . 2 418 . 49 PHE HB3 H 3.313 . 2 419 . 49 PHE HA H 4.526 . 1 420 . 49 PHE HD1 H 7.265 . 1 421 . 50 ASP CA C 52.683 . 1 422 . 50 ASP C C 176.697 . 1 423 . 50 ASP CB C 41.490 . 1 424 . 50 ASP H H 7.576 . 1 425 . 50 ASP N N 121.200 . 1 426 . 50 ASP HB3 H 2.680 . 2 427 . 50 ASP HB2 H 2.154 . 2 428 . 50 ASP HA H 5.043 . 1 429 . 51 MET CA C 58.370 . 1 430 . 51 MET C C 178.189 . 1 431 . 51 MET CB C 31.677 . 1 432 . 51 MET H H 7.480 . 1 433 . 51 MET N N 119.819 . 1 434 . 51 MET HA H 3.842 . 1 435 . 51 MET HB2 H 2.160 . 2 436 . 51 MET HB3 H 2.282 . 2 437 . 51 MET HG3 H 1.955 . 2 438 . 51 MET CG C 31.832 . 1 439 . 51 MET HG2 H 1.766 . 2 440 . 52 THR CA C 64.421 . 1 441 . 52 THR C C 174.985 . 1 442 . 52 THR CB C 68.428 . 1 443 . 52 THR H H 8.207 . 1 444 . 52 THR N N 109.865 . 1 445 . 52 THR HA H 3.981 . 1 446 . 52 THR HG2 H 1.274 . 1 447 . 52 THR HB H 4.310 . 1 448 . 52 THR CG2 C 21.954 . 1 449 . 53 SER CA C 58.875 . 1 450 . 53 SER C C 174.264 . 1 451 . 53 SER CB C 63.900 . 1 452 . 53 SER H H 8.067 . 1 453 . 53 SER N N 116.020 . 1 454 . 53 SER HA H 4.490 . 1 455 . 53 SER HB2 H 3.889 . 2 456 . 53 SER HB3 H 3.997 . 2 457 . 54 ALA CA C 52.767 . 1 458 . 54 ALA C C 177.527 . 1 459 . 54 ALA CB C 18.810 . 1 460 . 54 ALA H H 7.501 . 1 461 . 54 ALA N N 123.903 . 1 462 . 54 ALA HA H 4.153 . 1 463 . 54 ALA HB H 1.436 . 1 464 . 55 THR H H 9.776 . 1 465 . 55 THR N N 113.635 . 1 466 . 55 THR CA C 63.020 . 1 467 . 55 THR C C 175.847 . 1 468 . 55 THR HB H 4.520 . 1 469 . 55 THR CB C 68.945 . 1 470 . 55 THR HA H 4.321 . 1 471 . 55 THR CG2 C 21.249 . 1 472 . 55 THR HG2 H 1.435 . 1 473 . 56 HIS CA C 55.576 . 1 474 . 56 HIS C C 173.403 . 1 475 . 56 HIS CB C 34.958 . 1 476 . 56 HIS H H 8.142 . 1 477 . 56 HIS N N 123.562 . 1 478 . 56 HIS HA H 5.467 . 1 479 . 56 HIS HB2 H 2.362 . 2 480 . 56 HIS HB3 H 2.465 . 2 481 . 57 VAL CA C 59.832 . 1 482 . 57 VAL C C 172.586 . 1 483 . 57 VAL CB C 35.627 . 1 484 . 57 VAL H H 8.800 . 1 485 . 57 VAL N N 118.246 . 1 486 . 57 VAL HA H 4.679 . 1 487 . 57 VAL HB H 1.908 . 1 488 . 57 VAL HG1 H 0.771 . 2 489 . 57 VAL HG2 H 0.843 . 1 490 . 57 VAL CG1 C 21.198 . 1 491 . 57 VAL CG2 C 22.000 . 1 492 . 58 LEU H H 8.056 . 1 493 . 58 LEU N N 127.978 . 1 494 . 58 LEU CA C 53.894 . 1 495 . 58 LEU C C 176.240 . 1 496 . 58 LEU CB C 42.840 . 1 497 . 58 LEU HA H 4.954 . 1 498 . 58 LEU HB2 H 1.286 . 2 499 . 58 LEU HB3 H 1.826 . 2 500 . 58 LEU HG H 1.713 . 1 501 . 58 LEU HD1 H 0.697 . 1 502 . 58 LEU CD1 C 26.843 . 1 503 . 58 LEU HD2 H 0.807 . 2 504 . 58 LEU CD2 C 25.737 . 1 505 . 59 GLY H H 8.258 . 1 506 . 59 GLY N N 111.046 . 1 507 . 59 GLY CA C 44.878 . 1 508 . 59 GLY C C 173.000 . 1 509 . 59 GLY HA3 H 4.194 . 1 510 . 59 GLY HA2 H 3.736 . 1 511 . 60 SER H H 8.110 . 1 512 . 60 SER CA C 58.347 . 1 513 . 60 SER N N 113.552 . 1 514 . 60 SER CB C 63.714 . 1 515 . 60 SER C C 175.621 . 1 516 . 60 SER HA H 4.270 . 1 517 . 60 SER HB3 H 3.909 . 2 518 . 60 SER HB2 H 3.771 . 1 519 . 61 ARG N N 123.266 . 1 520 . 61 ARG CA C 56.138 . 1 521 . 61 ARG H H 8.619 . 1 522 . 61 ARG C C 176.470 . 1 523 . 61 ARG CB C 30.349 . 1 524 . 61 ARG HA H 4.235 . 1 525 . 61 ARG HB2 H 1.752 . 1 526 . 61 ARG HB3 H 1.835 . 2 527 . 61 ARG HD2 H 3.139 . 2 528 . 61 ARG HG2 H 1.556 . 2 529 . 61 ARG CD C 43.654 . 1 530 . 61 ARG CG C 27.167 . 1 531 . 62 ASP CA C 56.170 . 1 532 . 62 ASP C C 176.870 . 1 533 . 62 ASP H H 8.148 . 1 534 . 62 ASP N N 119.268 . 1 535 . 62 ASP CB C 40.585 . 1 536 . 62 ASP HA H 4.227 . 1 537 . 62 ASP HB2 H 2.517 . 2 538 . 62 ASP HB3 H 2.576 . 2 539 . 63 LYS C C 176.720 . 1 540 . 63 LYS CA C 56.272 . 1 541 . 63 LYS CB C 32.573 . 1 542 . 63 LYS N N 116.764 . 1 543 . 63 LYS H H 8.035 . 1 544 . 63 LYS HA H 4.150 . 1 545 . 63 LYS HB2 H 1.635 . 1 546 . 63 LYS HB3 H 1.795 . 1 547 . 63 LYS HE2 H 2.933 . 2 548 . 63 LYS HG2 H 1.332 . 1 549 . 63 LYS CG C 25.273 . 1 550 . 63 LYS HG3 H 1.408 . 1 551 . 63 LYS CE C 41.911 . 1 552 . 63 LYS HD2 H 1.579 . 1 553 . 63 LYS CD C 28.426 . 1 554 . 64 ASN H H 7.679 . 1 555 . 64 ASN N N 113.005 . 1 556 . 64 ASN CA C 51.110 . 1 557 . 64 ASN HA H 4.740 . 1 558 . 64 ASN HB2 H 2.475 . 2 559 . 64 ASN HB3 H 2.645 . 2 560 . 64 ASN ND2 N 120.627 . 1 561 . 64 ASN CB C 38.220 . 1 562 . 64 ASN HD21 H 8.164 . 2 563 . 64 ASN HD22 H 7.194 . 2 564 . 65 PRO CA C 64.258 . 1 565 . 65 PRO CB C 32.049 . 1 566 . 65 PRO C C 176.403 . 1 567 . 65 PRO HA H 4.342 . 1 568 . 65 PRO HB3 H 2.286 . 2 569 . 65 PRO HB2 H 1.938 . 2 570 . 65 PRO HD2 H 3.483 . 2 571 . 65 PRO HD3 H 3.715 . 1 572 . 65 PRO CD C 50.070 . 1 573 . 65 PRO HG2 H 1.956 . 2 574 . 65 PRO CG C 27.160 . 1 575 . 66 ALA H H 7.719 . 1 576 . 66 ALA N N 118.314 . 1 577 . 66 ALA CA C 52.060 . 1 578 . 66 ALA HA H 4.272 . 1 579 . 66 ALA HB H 1.383 . 1 580 . 66 ALA CB C 19.074 . 1 581 . 67 ALA H H 7.238 . 1 582 . 67 ALA N N 120.744 . 1 583 . 67 ALA CA C 51.118 . 1 584 . 67 ALA CB C 20.345 . 1 585 . 67 ALA HA H 4.004 . 1 586 . 67 ALA HB H 1.006 . 1 587 . 68 GLN CA C 54.418 . 1 588 . 68 GLN N N 118.605 . 1 589 . 68 GLN H H 7.802 . 1 590 . 68 GLN C C 175.091 . 1 591 . 68 GLN CB C 29.256 . 1 592 . 68 GLN HA H 4.078 . 1 593 . 68 GLN HB2 H 1.458 . 2 594 . 68 GLN HG2 H 1.856 . 2 595 . 68 GLN CG C 33.708 . 1 596 . 68 GLN HG3 H 1.970 . 2 597 . 69 GLN H H 8.715 . 1 598 . 69 GLN N N 127.988 . 1 599 . 69 GLN CA C 55.618 . 1 600 . 69 GLN CB C 29.304 . 1 601 . 69 GLN HA H 4.885 . 1 602 . 69 GLN HB3 H 1.965 . 2 603 . 69 GLN HB2 H 1.748 . 2 604 . 69 GLN HG2 H 2.208 . 2 605 . 69 GLN CG C 33.857 . 1 606 . 69 GLN HG3 H 2.359 . 2 607 . 70 VAL HB H 2.200 . 1 608 . 70 VAL HG1 H -0.185 . 2 609 . 70 VAL CG1 C 21.946 . 1 610 . 70 VAL H H 8.605 . 1 611 . 70 VAL CA C 59.002 . 1 612 . 70 VAL N N 119.045 . 1 613 . 70 VAL CB C 35.887 . 1 614 . 70 VAL HA H 4.742 . 1 615 . 70 VAL HG2 H 0.452 . 2 616 . 70 VAL CG2 C 17.218 . 1 617 . 71 SER H H 9.443 . 1 618 . 71 SER CA C 56.373 . 1 619 . 71 SER N N 119.149 . 1 620 . 71 SER HA H 5.172 . 1 621 . 71 SER HB2 H 4.033 . 2 622 . 71 SER CB C 24.600 . 1 623 . 71 SER HB3 H 4.453 . 2 624 . 72 PRO CA C 26.447 . 1 625 . 72 PRO C C 176.796 . 1 626 . 72 PRO HA H 3.960 . 1 627 . 72 PRO HB3 H 2.610 . 2 628 . 72 PRO CB C 32.200 . 1 629 . 72 PRO HB2 H 2.166 . 2 630 . 72 PRO HG3 H 2.408 . 2 631 . 72 PRO CG C 28.618 . 1 632 . 72 PRO HG2 H 1.821 . 2 633 . 73 GLU CA C 59.218 . 1 634 . 73 GLU C C 178.161 . 1 635 . 73 GLU N N 112.001 . 1 636 . 73 GLU H H 7.943 . 1 637 . 73 GLU HA H 4.248 . 1 638 . 73 GLU HB2 H 1.984 . 2 639 . 73 GLU HB3 H 2.207 . 2 640 . 73 GLU HG2 H 2.407 . 2 641 . 73 GLU HG3 H 2.531 . 2 642 . 73 GLU CB C 29.041 . 1 643 . 73 GLU CG C 36.512 . 1 644 . 74 TRP CA C 62.526 . 1 645 . 74 TRP CB C 27.146 . 1 646 . 74 TRP H H 8.106 . 1 647 . 74 TRP N N 120.587 . 1 648 . 74 TRP C C 178.279 . 1 649 . 75 ILE CA C 64.475 . 1 650 . 75 ILE C C 177.780 . 1 651 . 75 ILE N N 117.700 . 1 652 . 75 ILE H H 7.117 . 1 653 . 75 ILE HA H 3.312 . 1 654 . 75 ILE HD1 H 0.421 . 1 655 . 75 ILE HG12 H 0.980 . 2 656 . 75 ILE HG13 H 1.461 . 2 657 . 75 ILE HB H 1.578 . 1 658 . 75 ILE HG2 H 0.146 . 1 659 . 75 ILE CG2 C 55.407 . 1 660 . 75 ILE CG1 C 28.993 . 1 661 . 75 ILE CD1 C 52.052 . 1 662 . 75 ILE CB C 36.164 . 1 663 . 76 TRP CA C 58.570 . 1 664 . 76 TRP H H 6.838 . 1 665 . 76 TRP N N 115.800 . 1 666 . 76 TRP HB3 H 3.372 . 2 667 . 76 TRP CB C 29.715 . 1 668 . 76 TRP HB2 H 2.997 . 2 669 . 76 TRP HA H 4.711 . 1 670 . 77 ALA CA C 55.294 . 1 671 . 77 ALA C C 180.067 . 1 672 . 77 ALA CB C 18.948 . 1 673 . 77 ALA H H 8.778 . 1 674 . 77 ALA N N 122.893 . 1 675 . 77 ALA HB H 1.480 . 1 676 . 77 ALA HA H 4.072 . 1 677 . 78 CYS H H 7.930 . 1 678 . 78 CYS N N 115.576 . 1 679 . 78 CYS CA C 41.910 . 1 680 . 78 CYS C C 177.093 . 1 681 . 78 CYS HA H 4.391 . 1 682 . 78 CYS HB2 H 2.693 . 2 683 . 78 CYS CB C 27.502 . 1 684 . 79 ILE H H 7.386 . 1 685 . 79 ILE N N 117.949 . 1 686 . 79 ILE CA C 65.826 . 1 687 . 79 ILE C C 178.188 . 1 688 . 79 ILE HA H 3.207 . 1 689 . 79 ILE HB H 1.918 . 1 690 . 79 ILE CB C 38.013 . 1 691 . 79 ILE HG2 H 0.759 . 1 692 . 79 ILE HD1 H 0.983 . 1 693 . 79 ILE CD1 C 55.551 . 1 694 . 79 ILE CG2 C 57.156 . 1 695 . 80 ARG H H 8.430 . 1 696 . 80 ARG N N 119.602 . 1 697 . 80 ARG CA C 59.838 . 1 698 . 80 ARG C C 178.539 . 1 699 . 80 ARG CB C 30.701 . 1 700 . 80 ARG HA H 3.967 . 1 701 . 80 ARG HG2 H 1.547 . 2 702 . 80 ARG HD2 H 3.240 . 2 703 . 80 ARG HB3 H 1.973 . 2 704 . 80 ARG HB2 H 1.850 . 2 705 . 80 ARG CD C 43.454 . 1 706 . 80 ARG CG C 28.242 . 1 707 . 80 ARG HG3 H 1.815 . 2 708 . 81 LYS H H 7.785 . 1 709 . 81 LYS N N 115.483 . 1 710 . 81 LYS CA C 55.287 . 1 711 . 81 LYS C C 175.065 . 1 712 . 81 LYS CB C 31.999 . 1 713 . 81 LYS HB2 H 1.685 . 1 714 . 81 LYS HB3 H 1.777 . 1 715 . 81 LYS HA H 4.103 . 1 716 . 81 LYS HG2 H 1.414 . 1 717 . 81 LYS CG C 25.510 . 1 718 . 81 LYS HG3 H 1.486 . 2 719 . 81 LYS HE2 H 2.915 . 2 720 . 82 ARG CA C 56.750 . 1 721 . 82 ARG C C 174.117 . 1 722 . 82 ARG H H 7.788 . 1 723 . 82 ARG N N 115.832 . 1 724 . 82 ARG HA H 3.299 . 1 725 . 82 ARG HG2 H 1.335 . 2 726 . 82 ARG HD2 H 3.104 . 2 727 . 82 ARG CG C 27.622 . 1 728 . 82 ARG HG3 H 1.485 . 2 729 . 82 ARG CD C 43.608 . 1 730 . 83 ARG CA C 54.406 . 1 731 . 83 ARG CB C 31.334 . 1 732 . 83 ARG H H 8.113 . 1 733 . 83 ARG N N 114.170 . 1 734 . 83 ARG HA H 4.307 . 1 735 . 83 ARG HB2 H 1.594 . 2 736 . 83 ARG HD2 H 3.066 . 2 737 . 83 ARG HB3 H 1.898 . 2 738 . 83 ARG HG2 H 1.049 . 2 739 . 83 ARG CG C 25.368 . 1 740 . 83 ARG HG3 H 1.269 . 2 741 . 83 ARG CD C 43.329 . 1 742 . 84 LEU CA C 55.109 . 1 743 . 84 LEU C C 177.741 . 1 744 . 84 LEU CB C 40.826 . 1 745 . 84 LEU H H 8.070 . 1 746 . 84 LEU N N 116.217 . 1 747 . 84 LEU HA H 4.150 . 1 748 . 84 LEU HB3 H 1.744 . 1 749 . 84 LEU HB2 H 1.615 . 1 750 . 84 LEU HD1 H 0.823 . 1 751 . 84 LEU HD2 H 1.019 . 2 752 . 84 LEU CD1 C 25.352 . 1 753 . 84 LEU CD2 C 26.445 . 1 754 . 85 VAL CA C 59.217 . 1 755 . 85 VAL C C 176.533 . 1 756 . 85 VAL H H 7.165 . 1 757 . 85 VAL N N 119.426 . 1 758 . 85 VAL HA H 4.622 . 1 759 . 85 VAL HB H 2.470 . 1 760 . 85 VAL HG1 H 0.854 . 2 761 . 85 VAL CB C 34.121 . 1 762 . 85 VAL HG2 H 0.980 . 2 763 . 85 VAL CG1 C 21.945 . 1 764 . 85 VAL CG2 C 19.138 . 1 765 . 86 ALA H H 8.633 . 1 766 . 86 ALA N N 126.823 . 1 767 . 86 ALA CA C 51.407 . 1 768 . 86 ALA HA H 4.579 . 1 769 . 86 ALA HB H 1.451 . 1 770 . 86 ALA CB C 16.639 . 1 771 . 87 PRO CA C 64.100 . 1 772 . 87 PRO C C 174.615 . 1 773 . 87 PRO CB C 32.312 . 1 774 . 87 PRO HA H 3.710 . 1 775 . 87 PRO HB2 H 1.778 . 2 776 . 87 PRO HB3 H 1.820 . 2 777 . 87 PRO HD2 H 3.636 . 2 778 . 87 PRO HD3 H 4.006 . 1 779 . 87 PRO CD C 49.914 . 1 780 . 88 CYS H H 7.341 . 1 781 . 88 CYS N N 123.764 . 1 782 . 88 CYS CA C 57.826 . 1 783 . 88 CYS CB C 29.033 . 1 784 . 88 CYS HB2 H 3.134 . 2 785 . 88 CYS HA H 4.451 . 1 stop_ save_