data_16766 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the human BLM HRDC domain ; _BMRB_accession_number 16766 _BMRB_flat_file_name bmr16766.str _Entry_type original _Submission_date 2010-03-04 _Accession_date 2010-03-04 _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 Kim 'Young Mee' . . 2 Choi Byong-Seok . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 518 "13C chemical shifts" 373 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-12-08 update BMRB 'update entry citation' 2010-09-08 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and function of the regulatory HRDC domain from human Bloom syndrome protein.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20639533 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kim 'Young Mee' . . 2 Choi Byong-Seok . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume 38 _Journal_issue 21 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7764 _Page_last 7777 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'BLM HRDC domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'BLM HRDC domain' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'BLM HRDC domain' _Molecular_mass 9595.003 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; QREEMVKKCLGELTEVCKSL GKVFGVHYFNIFNTVTLKKL AESLSSDPEVLLQIDGVTED KLEKYGAEVISVLQKYSEWT SPAED ; loop_ _Residue_seq_code _Residue_label 1 GLN 2 ARG 3 GLU 4 GLU 5 MET 6 VAL 7 LYS 8 LYS 9 CYS 10 LEU 11 GLY 12 GLU 13 LEU 14 THR 15 GLU 16 VAL 17 CYS 18 LYS 19 SER 20 LEU 21 GLY 22 LYS 23 VAL 24 PHE 25 GLY 26 VAL 27 HIS 28 TYR 29 PHE 30 ASN 31 ILE 32 PHE 33 ASN 34 THR 35 VAL 36 THR 37 LEU 38 LYS 39 LYS 40 LEU 41 ALA 42 GLU 43 SER 44 LEU 45 SER 46 SER 47 ASP 48 PRO 49 GLU 50 VAL 51 LEU 52 LEU 53 GLN 54 ILE 55 ASP 56 GLY 57 VAL 58 THR 59 GLU 60 ASP 61 LYS 62 LEU 63 GLU 64 LYS 65 TYR 66 GLY 67 ALA 68 GLU 69 VAL 70 ILE 71 SER 72 VAL 73 LEU 74 GLN 75 LYS 76 TYR 77 SER 78 GLU 79 TRP 80 THR 81 SER 82 PRO 83 ALA 84 GLU 85 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 11252 "BLM HRDC domain" 100.00 101 100.00 100.00 1.53e-53 PDB 2KV2 "Solution Structure Of The Human Blm Hrdc Domain" 100.00 85 100.00 100.00 1.96e-53 PDB 2RRD "Structure Of Hrdc Domain From Human Bloom Syndrome Protein, Blm" 100.00 101 100.00 100.00 1.53e-53 PDB 4CDG "Crystal Structure Of The Bloom's Syndrome Helicase Blm In Complex With Nanobody" 100.00 673 100.00 100.00 5.10e-49 PDB 4CGZ "Crystal Structure Of The Bloom's Syndrome Helicase Blm In Complex With Dna" 100.00 665 100.00 100.00 5.40e-49 PDB 4O3M "Ternary Complex Of Bloom's Syndrome Helicase" 100.00 659 100.00 100.00 5.92e-49 DBJ BAG36927 "unnamed protein product [Homo sapiens]" 100.00 1417 100.00 100.00 2.11e-48 DBJ BAH12008 "unnamed protein product [Homo sapiens]" 100.00 1047 100.00 100.00 4.43e-48 DBJ BAH13907 "unnamed protein product [Homo sapiens]" 100.00 519 100.00 100.00 1.24e-49 GB AAA87850 "Bloom's syndrome protein [Homo sapiens]" 100.00 1417 100.00 100.00 1.75e-48 GB AAH93622 "Bloom syndrome [Homo sapiens]" 100.00 1417 100.00 100.00 1.75e-48 GB AAI01568 "Bloom syndrome [Homo sapiens]" 100.00 1417 100.00 100.00 1.75e-48 GB AAI15031 "Bloom syndrome [Homo sapiens]" 100.00 1417 100.00 100.00 1.75e-48 GB AAI15033 "Bloom syndrome [Homo sapiens]" 100.00 1417 100.00 100.00 1.75e-48 REF NP_000048 "Bloom syndrome protein isoform 1 [Homo sapiens]" 100.00 1417 100.00 100.00 1.75e-48 REF NP_001274175 "Bloom syndrome protein isoform 1 [Homo sapiens]" 100.00 1417 100.00 100.00 1.75e-48 REF NP_001274176 "Bloom syndrome protein isoform 2 [Homo sapiens]" 51.76 1286 100.00 100.00 1.10e-18 REF NP_001274177 "Bloom syndrome protein isoform 3 [Homo sapiens]" 100.00 1042 100.00 100.00 3.59e-48 REF XP_001097543 "PREDICTED: Bloom syndrome protein [Macaca mulatta]" 100.00 1416 100.00 100.00 2.08e-48 SP P54132 "RecName: Full=Bloom syndrome protein; AltName: Full=DNA helicase, RecQ-like type 2; Short=RecQ2; AltName: Full=RecQ protein-lik" 100.00 1417 100.00 100.00 1.75e-48 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 $entity Human 9606 Eukaryota Metazoa Homo sapiens BLM 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 $entity 'recombinant technology' . Escherichia coli . pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' DTT 1 mM 'natural abundance' HEPES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-99% 13C; U-99% 15N]' D2O 100 % 'natural abundance' DTT 1 mM 'natural abundance' HEPES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'P.GUNTERT ET AL.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCCO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HCCH-TOCSY' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D C(CO)NH' '3D H(CCCO)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'BLM HRDC domain' _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 1 GLN H H 8.300 0.020 1 2 1 1 GLN HA H 4.231 0.020 1 3 1 1 GLN HB2 H 2.179 0.020 2 4 1 1 GLN HB3 H 2.179 0.020 2 5 1 1 GLN HE21 H 7.529 0.020 2 6 1 1 GLN HE22 H 6.982 0.020 2 7 1 1 GLN HG2 H 2.421 0.020 2 8 1 1 GLN HG3 H 2.421 0.020 2 9 1 1 GLN C C 177.510 0.400 1 10 1 1 GLN CA C 57.577 0.400 1 11 1 1 GLN CB C 29.224 0.400 1 12 1 1 GLN CG C 34.522 0.400 1 13 1 1 GLN N N 120.127 0.400 1 14 1 1 GLN NE2 N 112.341 0.400 1 15 2 2 ARG H H 8.555 0.020 1 16 2 2 ARG HA H 3.580 0.020 1 17 2 2 ARG HB2 H 1.978 0.020 2 18 2 2 ARG HB3 H 1.873 0.020 2 19 2 2 ARG HD2 H 3.326 0.020 2 20 2 2 ARG HD3 H 3.173 0.020 2 21 2 2 ARG HE H 7.076 0.020 1 22 2 2 ARG HG2 H 1.890 0.020 2 23 2 2 ARG HG3 H 1.584 0.020 2 24 2 2 ARG C C 177.916 0.400 1 25 2 2 ARG CA C 60.682 0.400 1 26 2 2 ARG CB C 29.910 0.400 1 27 2 2 ARG CD C 43.414 0.400 1 28 2 2 ARG CG C 28.573 0.400 1 29 2 2 ARG N N 122.482 0.400 1 30 3 3 GLU H H 8.477 0.020 1 31 3 3 GLU HA H 3.932 0.020 1 32 3 3 GLU HB2 H 2.123 0.020 2 33 3 3 GLU HB3 H 2.027 0.020 2 34 3 3 GLU HG2 H 2.335 0.020 2 35 3 3 GLU HG3 H 2.266 0.020 2 36 3 3 GLU C C 178.113 0.400 1 37 3 3 GLU CA C 59.898 0.400 1 38 3 3 GLU CB C 29.326 0.400 1 39 3 3 GLU CG C 36.485 0.400 1 40 3 3 GLU N N 116.995 0.400 1 41 4 4 GLU H H 7.560 0.020 1 42 4 4 GLU HA H 4.033 0.020 1 43 4 4 GLU HB2 H 2.125 0.020 2 44 4 4 GLU HB3 H 2.073 0.020 2 45 4 4 GLU HG2 H 2.338 0.020 2 46 4 4 GLU HG3 H 2.234 0.020 2 47 4 4 GLU C C 179.475 0.400 1 48 4 4 GLU CA C 59.039 0.400 1 49 4 4 GLU CB C 29.469 0.400 1 50 4 4 GLU CG C 36.282 0.400 1 51 4 4 GLU N N 118.887 0.400 1 52 5 5 MET H H 7.650 0.020 1 53 5 5 MET HA H 4.267 0.020 1 54 5 5 MET HB2 H 1.760 0.020 2 55 5 5 MET HB3 H 1.450 0.020 2 56 5 5 MET HE H 1.870 0.020 1 57 5 5 MET HG2 H 2.127 0.020 2 58 5 5 MET HG3 H 2.127 0.020 2 59 5 5 MET C C 179.312 0.400 1 60 5 5 MET CA C 57.570 0.400 1 61 5 5 MET CB C 31.852 0.400 1 62 5 5 MET CE C 18.172 0.400 1 63 5 5 MET CG C 31.898 0.400 1 64 5 5 MET N N 120.007 0.400 1 65 6 6 VAL H H 8.465 0.020 1 66 6 6 VAL HA H 3.281 0.020 1 67 6 6 VAL HB H 2.095 0.020 1 68 6 6 VAL HG1 H 0.731 0.020 2 69 6 6 VAL HG2 H 1.102 0.020 2 70 6 6 VAL C C 177.686 0.400 1 71 6 6 VAL CA C 67.081 0.400 1 72 6 6 VAL CB C 31.953 0.400 1 73 6 6 VAL CG1 C 20.821 0.400 1 74 6 6 VAL CG2 C 22.958 0.400 1 75 6 6 VAL N N 121.244 0.400 1 76 7 7 LYS H H 7.441 0.020 1 77 7 7 LYS HA H 3.850 0.020 1 78 7 7 LYS HB2 H 1.872 0.020 2 79 7 7 LYS HB3 H 1.872 0.020 2 80 7 7 LYS HD2 H 1.677 0.020 2 81 7 7 LYS HD3 H 1.677 0.020 2 82 7 7 LYS HE2 H 2.927 0.020 2 83 7 7 LYS HE3 H 2.927 0.020 2 84 7 7 LYS HG2 H 1.591 0.020 2 85 7 7 LYS HG3 H 1.388 0.020 2 86 7 7 LYS C C 177.867 0.400 1 87 7 7 LYS CA C 59.923 0.400 1 88 7 7 LYS CB C 32.511 0.400 1 89 7 7 LYS CD C 29.453 0.400 1 90 7 7 LYS CE C 41.921 0.400 1 91 7 7 LYS CG C 25.633 0.400 1 92 7 7 LYS N N 117.948 0.400 1 93 8 8 LYS H H 7.923 0.020 1 94 8 8 LYS HA H 3.994 0.020 1 95 8 8 LYS HB2 H 2.064 0.020 2 96 8 8 LYS HB3 H 1.931 0.020 2 97 8 8 LYS HD2 H 1.786 0.020 2 98 8 8 LYS HD3 H 1.786 0.020 2 99 8 8 LYS HE2 H 3.079 0.020 2 100 8 8 LYS HE3 H 3.024 0.020 2 101 8 8 LYS HG2 H 1.625 0.020 2 102 8 8 LYS HG3 H 1.568 0.020 2 103 8 8 LYS C C 179.837 0.400 1 104 8 8 LYS CA C 59.681 0.400 1 105 8 8 LYS CB C 33.052 0.400 1 106 8 8 LYS CD C 29.872 0.400 1 107 8 8 LYS CE C 42.221 0.400 1 108 8 8 LYS CG C 25.403 0.400 1 109 8 8 LYS N N 122.346 0.400 1 110 9 9 CYS H H 8.679 0.020 1 111 9 9 CYS HA H 3.621 0.020 1 112 9 9 CYS HB2 H 2.603 0.020 2 113 9 9 CYS HB3 H 1.595 0.020 2 114 9 9 CYS C C 178.970 0.400 1 115 9 9 CYS CA C 62.060 0.400 1 116 9 9 CYS CB C 26.256 0.400 1 117 9 9 CYS N N 122.062 0.400 1 118 10 10 LEU H H 8.829 0.020 1 119 10 10 LEU HA H 3.935 0.020 1 120 10 10 LEU HB2 H 2.015 0.020 2 121 10 10 LEU HB3 H 1.333 0.020 2 122 10 10 LEU HD1 H 0.860 0.020 2 123 10 10 LEU HD2 H 0.903 0.020 2 124 10 10 LEU HG H 1.515 0.020 1 125 10 10 LEU C C 176.341 0.400 1 126 10 10 LEU CA C 58.437 0.400 1 127 10 10 LEU CB C 41.417 0.400 1 128 10 10 LEU CD1 C 22.983 0.400 1 129 10 10 LEU CD2 C 26.053 0.400 1 130 10 10 LEU CG C 27.031 0.400 1 131 10 10 LEU N N 119.878 0.400 1 132 11 11 GLY H H 7.988 0.020 1 133 11 11 GLY HA2 H 4.037 0.020 2 134 11 11 GLY HA3 H 3.893 0.020 2 135 11 11 GLY C C 170.417 0.400 1 136 11 11 GLY CA C 47.618 0.400 1 137 11 11 GLY N N 108.542 0.400 1 138 12 12 GLU H H 7.904 0.020 1 139 12 12 GLU HA H 4.172 0.020 1 140 12 12 GLU HB2 H 2.389 0.020 2 141 12 12 GLU HB3 H 2.118 0.020 2 142 12 12 GLU HG2 H 2.559 0.020 2 143 12 12 GLU HG3 H 2.282 0.020 2 144 12 12 GLU C C 176.310 0.400 1 145 12 12 GLU CA C 60.050 0.400 1 146 12 12 GLU CB C 30.739 0.400 1 147 12 12 GLU CG C 37.536 0.400 1 148 12 12 GLU N N 122.887 0.400 1 149 13 13 LEU H H 9.493 0.020 1 150 13 13 LEU HA H 4.092 0.020 1 151 13 13 LEU HB2 H 1.392 0.020 2 152 13 13 LEU HB3 H 2.084 0.020 2 153 13 13 LEU HD1 H 0.768 0.020 2 154 13 13 LEU HD2 H 0.848 0.020 2 155 13 13 LEU HG H 2.015 0.020 1 156 13 13 LEU C C 170.237 0.400 1 157 13 13 LEU CA C 57.653 0.400 1 158 13 13 LEU CB C 43.539 0.400 1 159 13 13 LEU CD1 C 27.348 0.400 1 160 13 13 LEU CD2 C 24.416 0.400 1 161 13 13 LEU CG C 26.798 0.400 1 162 13 13 LEU N N 120.121 0.400 1 163 14 14 THR H H 8.442 0.020 1 164 14 14 THR HA H 3.731 0.020 1 165 14 14 THR HB H 4.438 0.020 1 166 14 14 THR HG2 H 1.093 0.020 1 167 14 14 THR C C 179.205 0.400 1 168 14 14 THR CA C 68.341 0.400 1 169 14 14 THR CB C 68.359 0.400 1 170 14 14 THR CG2 C 20.676 0.400 1 171 14 14 THR N N 117.225 0.400 1 172 15 15 GLU H H 7.662 0.020 1 173 15 15 GLU HA H 3.973 0.020 1 174 15 15 GLU HB2 H 2.164 0.020 2 175 15 15 GLU HB3 H 2.164 0.020 2 176 15 15 GLU HG2 H 2.384 0.020 2 177 15 15 GLU HG3 H 2.170 0.020 2 178 15 15 GLU C C 175.811 0.400 1 179 15 15 GLU CA C 59.547 0.400 1 180 15 15 GLU CB C 29.201 0.400 1 181 15 15 GLU CG C 35.986 0.400 1 182 15 15 GLU N N 120.546 0.400 1 183 16 16 VAL H H 8.295 0.020 1 184 16 16 VAL HA H 3.946 0.020 1 185 16 16 VAL HB H 2.357 0.020 1 186 16 16 VAL HG1 H 1.040 0.020 2 187 16 16 VAL HG2 H 1.194 0.020 2 188 16 16 VAL C C 179.770 0.400 1 189 16 16 VAL CA C 66.504 0.400 1 190 16 16 VAL CB C 31.755 0.400 1 191 16 16 VAL CG1 C 21.766 0.400 1 192 16 16 VAL CG2 C 24.097 0.400 1 193 16 16 VAL N N 121.092 0.400 1 194 17 17 CYS H H 8.403 0.020 1 195 17 17 CYS HA H 4.202 0.020 1 196 17 17 CYS HB2 H 3.268 0.020 2 197 17 17 CYS HB3 H 3.088 0.020 2 198 17 17 CYS C C 178.575 0.400 1 199 17 17 CYS CA C 65.106 0.400 1 200 17 17 CYS CB C 26.491 0.400 1 201 17 17 CYS N N 119.117 0.400 1 202 18 18 LYS H H 8.236 0.020 1 203 18 18 LYS HA H 3.886 0.020 1 204 18 18 LYS HB2 H 1.844 0.020 2 205 18 18 LYS HB3 H 1.731 0.020 2 206 18 18 LYS HD2 H 1.678 0.020 2 207 18 18 LYS HD3 H 1.678 0.020 2 208 18 18 LYS HE2 H 2.920 0.020 2 209 18 18 LYS HE3 H 2.920 0.020 2 210 18 18 LYS HG2 H 1.393 0.020 2 211 18 18 LYS HG3 H 1.393 0.020 2 212 18 18 LYS C C 177.094 0.400 1 213 18 18 LYS CA C 60.569 0.400 1 214 18 18 LYS CB C 32.361 0.400 1 215 18 18 LYS CD C 29.687 0.400 1 216 18 18 LYS N N 120.574 0.400 1 217 19 19 SER H H 8.161 0.020 1 218 19 19 SER HA H 4.249 0.020 1 219 19 19 SER HB2 H 4.114 0.020 2 220 19 19 SER HB3 H 4.060 0.020 2 221 19 19 SER C C 180.006 0.400 1 222 19 19 SER CA C 62.207 0.400 1 223 19 19 SER CB C 62.374 0.400 1 224 19 19 SER N N 117.786 0.400 1 225 20 20 LEU H H 8.676 0.020 1 226 20 20 LEU HA H 4.244 0.020 1 227 20 20 LEU HB2 H 2.064 0.020 2 228 20 20 LEU HB3 H 1.377 0.020 2 229 20 20 LEU HD1 H 1.044 0.020 2 230 20 20 LEU HD2 H 1.189 0.020 2 231 20 20 LEU HG H 2.043 0.020 1 232 20 20 LEU C C 177.324 0.400 1 233 20 20 LEU CA C 57.770 0.400 1 234 20 20 LEU CB C 42.588 0.400 1 235 20 20 LEU CD1 C 26.423 0.400 1 236 20 20 LEU CD2 C 23.317 0.400 1 237 20 20 LEU CG C 26.876 0.400 1 238 20 20 LEU N N 123.037 0.400 1 239 21 21 GLY H H 8.655 0.020 1 240 21 21 GLY HA2 H 3.765 0.020 2 241 21 21 GLY HA3 H 3.722 0.020 2 242 21 21 GLY C C 179.265 0.400 1 243 21 21 GLY CA C 47.892 0.400 1 244 21 21 GLY N N 107.961 0.400 1 245 22 22 LYS H H 7.515 0.020 1 246 22 22 LYS HA H 4.172 0.020 1 247 22 22 LYS HB2 H 2.029 0.020 2 248 22 22 LYS HB3 H 2.029 0.020 2 249 22 22 LYS HD2 H 1.735 0.020 2 250 22 22 LYS HD3 H 1.735 0.020 2 251 22 22 LYS HE2 H 2.984 0.020 2 252 22 22 LYS HE3 H 2.984 0.020 2 253 22 22 LYS HG2 H 1.632 0.020 2 254 22 22 LYS HG3 H 1.487 0.020 2 255 22 22 LYS C C 176.042 0.400 1 256 22 22 LYS CA C 59.270 0.400 1 257 22 22 LYS CB C 32.349 0.400 1 258 22 22 LYS CD C 29.242 0.400 1 259 22 22 LYS CE C 42.052 0.400 1 260 22 22 LYS CG C 25.304 0.400 1 261 22 22 LYS N N 120.595 0.400 1 262 23 23 VAL H H 7.745 0.020 1 263 23 23 VAL HA H 3.626 0.020 1 264 23 23 VAL HB H 2.086 0.020 1 265 23 23 VAL HG1 H 1.031 0.020 2 266 23 23 VAL HG2 H 0.420 0.020 2 267 23 23 VAL C C 179.460 0.400 1 268 23 23 VAL CA C 66.174 0.400 1 269 23 23 VAL CB C 32.133 0.400 1 270 23 23 VAL CG1 C 22.372 0.400 1 271 23 23 VAL CG2 C 20.671 0.400 1 272 23 23 VAL N N 120.053 0.400 1 273 24 24 PHE H H 8.338 0.020 1 274 24 24 PHE HA H 4.518 0.020 1 275 24 24 PHE HB2 H 3.445 0.020 2 276 24 24 PHE HB3 H 2.827 0.020 2 277 24 24 PHE HD1 H 7.565 0.020 1 278 24 24 PHE HD2 H 7.565 0.020 1 279 24 24 PHE HE1 H 7.120 0.020 1 280 24 24 PHE HE2 H 7.120 0.020 1 281 24 24 PHE HZ H 7.299 0.020 1 282 24 24 PHE C C 178.243 0.400 1 283 24 24 PHE CA C 59.714 0.400 1 284 24 24 PHE CB C 39.570 0.400 1 285 24 24 PHE CD1 C 131.815 0.400 1 286 24 24 PHE CE1 C 130.499 0.400 1 287 24 24 PHE CZ C 132.150 0.400 1 288 24 24 PHE N N 115.484 0.400 1 289 25 25 GLY H H 8.034 0.020 1 290 25 25 GLY HA2 H 3.975 0.020 2 291 25 25 GLY HA3 H 3.975 0.020 2 292 25 25 GLY C C 175.787 0.400 1 293 25 25 GLY CA C 47.102 0.400 1 294 25 25 GLY N N 111.559 0.400 1 295 26 26 VAL H H 8.368 0.020 1 296 26 26 VAL HA H 4.649 0.020 1 297 26 26 VAL HB H 2.107 0.020 1 298 26 26 VAL HG1 H 0.692 0.020 2 299 26 26 VAL HG2 H 0.870 0.020 2 300 26 26 VAL C C 174.844 0.400 1 301 26 26 VAL CA C 58.669 0.400 1 302 26 26 VAL CB C 36.119 0.400 1 303 26 26 VAL CG1 C 18.823 0.400 1 304 26 26 VAL CG2 C 21.546 0.400 1 305 26 26 VAL N N 112.575 0.400 1 306 27 27 HIS H H 8.450 0.020 1 307 27 27 HIS HA H 4.544 0.020 1 308 27 27 HIS HB2 H 3.220 0.020 2 309 27 27 HIS HB3 H 3.220 0.020 2 310 27 27 HIS HD2 H 7.103 0.020 1 311 27 27 HIS HE1 H 7.973 0.020 1 312 27 27 HIS C C 175.148 0.400 1 313 27 27 HIS CA C 58.058 0.400 1 314 27 27 HIS CB C 30.436 0.400 1 315 27 27 HIS CD2 C 122.030 0.400 1 316 27 27 HIS CE1 C 138.307 0.400 1 317 27 27 HIS N N 121.788 0.400 1 318 28 28 TYR H H 8.323 0.020 1 319 28 28 TYR HA H 4.020 0.020 1 320 28 28 TYR HB2 H 2.958 0.020 2 321 28 28 TYR HB3 H 2.889 0.020 2 322 28 28 TYR HD1 H 7.013 0.020 1 323 28 28 TYR HD2 H 7.013 0.020 1 324 28 28 TYR HE1 H 6.756 0.020 1 325 28 28 TYR HE2 H 6.756 0.020 1 326 28 28 TYR C C 179.533 0.400 1 327 28 28 TYR CA C 60.821 0.400 1 328 28 28 TYR CB C 37.455 0.400 1 329 28 28 TYR CD1 C 133.725 0.400 1 330 28 28 TYR CE1 C 118.284 0.400 1 331 28 28 TYR N N 124.373 0.400 1 332 29 29 PHE H H 7.845 0.020 1 333 29 29 PHE HA H 4.739 0.020 1 334 29 29 PHE HB2 H 3.135 0.020 2 335 29 29 PHE HB3 H 2.881 0.020 2 336 29 29 PHE HD1 H 7.296 0.020 1 337 29 29 PHE HD2 H 7.296 0.020 1 338 29 29 PHE HE1 H 6.844 0.020 1 339 29 29 PHE HE2 H 6.844 0.020 1 340 29 29 PHE CA C 56.325 0.400 1 341 29 29 PHE CB C 37.034 0.400 1 342 29 29 PHE CD1 C 132.314 0.400 1 343 29 29 PHE CE1 C 130.473 0.400 1 344 30 30 ASN H H 8.079 0.020 1 345 30 30 ASN HA H 4.569 0.020 1 346 30 30 ASN HB2 H 2.878 0.020 2 347 30 30 ASN HB3 H 2.687 0.020 2 348 30 30 ASN HD21 H 7.450 0.020 2 349 30 30 ASN HD22 H 7.238 0.020 2 350 30 30 ASN C C 177.069 0.400 1 351 30 30 ASN CA C 54.391 0.400 1 352 30 30 ASN CB C 38.563 0.400 1 353 30 30 ASN N N 116.572 0.400 1 354 30 30 ASN ND2 N 112.526 0.400 1 355 31 31 ILE H H 7.494 0.020 1 356 31 31 ILE HA H 3.376 0.020 1 357 31 31 ILE HB H 2.013 0.020 1 358 31 31 ILE HD1 H 0.216 0.020 1 359 31 31 ILE HG12 H 1.186 0.020 2 360 31 31 ILE HG13 H 0.671 0.020 2 361 31 31 ILE HG2 H -0.039 0.020 1 362 31 31 ILE C C 174.932 0.400 1 363 31 31 ILE CA C 62.782 0.400 1 364 31 31 ILE CB C 35.191 0.400 1 365 31 31 ILE CD1 C 11.109 0.400 1 366 31 31 ILE CG1 C 26.343 0.400 1 367 31 31 ILE CG2 C 16.396 0.400 1 368 31 31 ILE N N 122.859 0.400 1 369 32 32 PHE H H 7.097 0.020 1 370 32 32 PHE HA H 4.975 0.020 1 371 32 32 PHE HB2 H 2.920 0.020 2 372 32 32 PHE HB3 H 2.754 0.020 2 373 32 32 PHE HD1 H 7.343 0.020 1 374 32 32 PHE HD2 H 7.343 0.020 1 375 32 32 PHE HE1 H 7.128 0.020 1 376 32 32 PHE HE2 H 7.128 0.020 1 377 32 32 PHE C C 173.704 0.400 1 378 32 32 PHE CA C 56.781 0.400 1 379 32 32 PHE CB C 43.825 0.400 1 380 32 32 PHE CD1 C 133.107 0.400 1 381 32 32 PHE CE1 C 130.468 0.400 1 382 32 32 PHE N N 111.958 0.400 1 383 33 33 ASN H H 8.644 0.020 1 384 33 33 ASN HA H 4.620 0.020 1 385 33 33 ASN HB2 H 3.199 0.020 2 386 33 33 ASN HB3 H 2.905 0.020 2 387 33 33 ASN HD21 H 7.645 0.020 2 388 33 33 ASN HD22 H 6.908 0.020 2 389 33 33 ASN C C 173.330 0.400 1 390 33 33 ASN CA C 51.753 0.400 1 391 33 33 ASN CB C 38.313 0.400 1 392 33 33 ASN N N 116.815 0.400 1 393 33 33 ASN ND2 N 112.495 0.400 1 394 34 34 THR H H 7.935 0.020 1 395 34 34 THR HA H 3.867 0.020 1 396 34 34 THR HB H 4.058 0.020 1 397 34 34 THR HG2 H 1.284 0.020 1 398 34 34 THR C C 175.194 0.400 1 399 34 34 THR CA C 66.897 0.400 1 400 34 34 THR CB C 68.486 0.400 1 401 34 34 THR CG2 C 22.422 0.400 1 402 34 34 THR N N 111.599 0.400 1 403 35 35 VAL H H 7.778 0.020 1 404 35 35 VAL HA H 3.683 0.020 1 405 35 35 VAL HB H 2.091 0.020 1 406 35 35 VAL HG1 H 0.947 0.020 2 407 35 35 VAL HG2 H 0.994 0.020 2 408 35 35 VAL C C 176.453 0.400 1 409 35 35 VAL CA C 66.359 0.400 1 410 35 35 VAL CB C 31.400 0.400 1 411 35 35 VAL CG1 C 21.105 0.400 1 412 35 35 VAL CG2 C 22.368 0.400 1 413 35 35 VAL N N 121.704 0.400 1 414 36 36 THR H H 8.183 0.020 1 415 36 36 THR HA H 3.810 0.020 1 416 36 36 THR HB H 4.150 0.020 1 417 36 36 THR HG2 H 1.137 0.020 1 418 36 36 THR C C 178.073 0.400 1 419 36 36 THR CA C 67.653 0.400 1 420 36 36 THR CB C 68.690 0.400 1 421 36 36 THR CG2 C 23.010 0.400 1 422 36 36 THR N N 118.592 0.400 1 423 37 37 LEU H H 8.741 0.020 1 424 37 37 LEU HA H 3.751 0.020 1 425 37 37 LEU HB2 H 1.946 0.020 2 426 37 37 LEU HB3 H 1.235 0.020 2 427 37 37 LEU HD1 H 1.051 0.020 2 428 37 37 LEU HD2 H 0.858 0.020 2 429 37 37 LEU HG H 1.767 0.020 1 430 37 37 LEU C C 176.143 0.400 1 431 37 37 LEU CA C 58.769 0.400 1 432 37 37 LEU CB C 42.345 0.400 1 433 37 37 LEU CD1 C 25.862 0.400 1 434 37 37 LEU CD2 C 24.512 0.400 1 435 37 37 LEU CG C 27.029 0.400 1 436 37 37 LEU N N 120.860 0.400 1 437 38 38 LYS H H 7.794 0.020 1 438 38 38 LYS HA H 3.881 0.020 1 439 38 38 LYS HB2 H 1.992 0.020 2 440 38 38 LYS HB3 H 1.919 0.020 2 441 38 38 LYS HD2 H 1.665 0.020 2 442 38 38 LYS HD3 H 1.665 0.020 2 443 38 38 LYS HE2 H 2.928 0.020 2 444 38 38 LYS HE3 H 2.928 0.020 2 445 38 38 LYS HG2 H 1.531 0.020 2 446 38 38 LYS HG3 H 1.393 0.020 2 447 38 38 LYS C C 177.977 0.400 1 448 38 38 LYS CA C 60.423 0.400 1 449 38 38 LYS CB C 32.196 0.400 1 450 38 38 LYS CD C 29.541 0.400 1 451 38 38 LYS CE C 41.962 0.400 1 452 38 38 LYS CG C 25.639 0.400 1 453 38 38 LYS N N 117.707 0.400 1 454 39 39 LYS H H 7.678 0.020 1 455 39 39 LYS HA H 4.061 0.020 1 456 39 39 LYS HB2 H 1.989 0.020 2 457 39 39 LYS HB3 H 1.820 0.020 2 458 39 39 LYS HD2 H 1.765 0.020 2 459 39 39 LYS HD3 H 1.765 0.020 2 460 39 39 LYS HE2 H 2.935 0.020 2 461 39 39 LYS HE3 H 2.935 0.020 2 462 39 39 LYS HG2 H 1.685 0.020 2 463 39 39 LYS HG3 H 1.542 0.020 2 464 39 39 LYS C C 178.417 0.400 1 465 39 39 LYS CA C 59.308 0.400 1 466 39 39 LYS CB C 33.316 0.400 1 467 39 39 LYS CG C 25.956 0.400 1 468 39 39 LYS N N 118.297 0.400 1 469 40 40 LEU H H 8.742 0.020 1 470 40 40 LEU HA H 3.774 0.020 1 471 40 40 LEU HB2 H 2.008 0.020 2 472 40 40 LEU HB3 H 0.990 0.020 2 473 40 40 LEU HD1 H 0.093 0.020 2 474 40 40 LEU HD2 H 0.580 0.020 2 475 40 40 LEU HG H 1.478 0.020 1 476 40 40 LEU C C 170.545 0.400 1 477 40 40 LEU CA C 58.209 0.400 1 478 40 40 LEU CB C 42.937 0.400 1 479 40 40 LEU CD1 C 25.233 0.400 1 480 40 40 LEU CD2 C 25.142 0.400 1 481 40 40 LEU CG C 26.820 0.400 1 482 40 40 LEU N N 122.059 0.400 1 483 41 41 ALA H H 8.198 0.020 1 484 41 41 ALA HA H 3.968 0.020 1 485 41 41 ALA HB H 1.418 0.020 1 486 41 41 ALA C C 179.239 0.400 1 487 41 41 ALA CA C 55.283 0.400 1 488 41 41 ALA CB C 18.517 0.400 1 489 41 41 ALA N N 121.846 0.400 1 490 42 42 GLU H H 8.161 0.020 1 491 42 42 GLU HA H 3.937 0.020 1 492 42 42 GLU HB2 H 2.074 0.020 2 493 42 42 GLU HB3 H 1.970 0.020 2 494 42 42 GLU HG2 H 2.441 0.020 2 495 42 42 GLU HG3 H 2.295 0.020 2 496 42 42 GLU C C 177.482 0.400 1 497 42 42 GLU CA C 58.477 0.400 1 498 42 42 GLU CB C 29.994 0.400 1 499 42 42 GLU CG C 36.892 0.400 1 500 42 42 GLU N N 112.830 0.400 1 501 43 43 SER H H 7.599 0.020 1 502 43 43 SER HA H 4.061 0.020 1 503 43 43 SER HB2 H 3.931 0.020 2 504 43 43 SER HB3 H 3.821 0.020 2 505 43 43 SER C C 179.077 0.400 1 506 43 43 SER CA C 61.320 0.400 1 507 43 43 SER CB C 63.356 0.400 1 508 43 43 SER N N 113.986 0.400 1 509 44 44 LEU H H 7.382 0.020 1 510 44 44 LEU HA H 3.628 0.020 1 511 44 44 LEU HB2 H 1.897 0.020 2 512 44 44 LEU HB3 H 1.705 0.020 2 513 44 44 LEU HD1 H 0.835 0.020 2 514 44 44 LEU HD2 H 0.703 0.020 2 515 44 44 LEU HG H 1.862 0.020 1 516 44 44 LEU C C 174.743 0.400 1 517 44 44 LEU CA C 56.251 0.400 1 518 44 44 LEU CB C 40.147 0.400 1 519 44 44 LEU CD1 C 27.032 0.400 1 520 44 44 LEU CD2 C 23.590 0.400 1 521 44 44 LEU CG C 25.630 0.400 1 522 44 44 LEU N N 114.979 0.400 1 523 45 45 SER H H 8.075 0.020 1 524 45 45 SER HA H 4.591 0.020 1 525 45 45 SER HB2 H 3.652 0.020 2 526 45 45 SER HB3 H 3.482 0.020 2 527 45 45 SER C C 174.519 0.400 1 528 45 45 SER CA C 57.183 0.400 1 529 45 45 SER CB C 64.994 0.400 1 530 45 45 SER N N 113.913 0.400 1 531 46 46 SER H H 8.327 0.020 1 532 46 46 SER HA H 4.522 0.020 1 533 46 46 SER HB2 H 4.261 0.020 2 534 46 46 SER HB3 H 3.328 0.020 2 535 46 46 SER C C 172.482 0.400 1 536 46 46 SER CA C 56.177 0.400 1 537 46 46 SER CB C 64.253 0.400 1 538 46 46 SER N N 115.610 0.400 1 539 47 47 ASP H H 8.190 0.020 1 540 47 47 ASP HA H 4.907 0.020 1 541 47 47 ASP HB2 H 2.873 0.020 2 542 47 47 ASP HB3 H 2.563 0.020 2 543 47 47 ASP C C 172.737 0.400 1 544 47 47 ASP CA C 50.910 0.400 1 545 47 47 ASP CB C 42.193 0.400 1 546 47 47 ASP N N 123.701 0.400 1 547 48 48 PRO HA H 3.944 0.020 1 548 48 48 PRO HB2 H 2.266 0.020 2 549 48 48 PRO HB3 H 2.041 0.020 2 550 48 48 PRO HD2 H 4.320 0.020 2 551 48 48 PRO HD3 H 4.016 0.020 2 552 48 48 PRO HG2 H 2.182 0.020 2 553 48 48 PRO HG3 H 1.914 0.020 2 554 48 48 PRO CA C 65.844 0.400 1 555 48 48 PRO CB C 32.480 0.400 1 556 48 48 PRO CD C 51.383 0.400 1 557 48 48 PRO CG C 27.820 0.400 1 558 49 49 GLU H H 8.189 0.020 1 559 49 49 GLU HA H 3.929 0.020 1 560 49 49 GLU HB2 H 1.992 0.020 2 561 49 49 GLU HB3 H 1.992 0.020 2 562 49 49 GLU HG2 H 2.341 0.020 2 563 49 49 GLU HG3 H 2.192 0.020 2 564 49 49 GLU C C 176.620 0.400 1 565 49 49 GLU CA C 59.360 0.400 1 566 49 49 GLU CB C 29.584 0.400 1 567 49 49 GLU CG C 36.952 0.400 1 568 49 49 GLU N N 113.851 0.400 1 569 50 50 VAL H H 7.271 0.020 1 570 50 50 VAL HA H 3.647 0.020 1 571 50 50 VAL HB H 2.398 0.020 1 572 50 50 VAL HG1 H 0.967 0.020 2 573 50 50 VAL HG2 H 0.891 0.020 2 574 50 50 VAL C C 179.674 0.400 1 575 50 50 VAL CA C 65.362 0.400 1 576 50 50 VAL CB C 32.310 0.400 1 577 50 50 VAL CG1 C 22.399 0.400 1 578 50 50 VAL CG2 C 21.005 0.400 1 579 50 50 VAL N N 119.918 0.400 1 580 51 51 LEU H H 8.002 0.020 1 581 51 51 LEU HA H 3.864 0.020 1 582 51 51 LEU HB2 H 1.717 0.020 2 583 51 51 LEU HB3 H 1.144 0.020 2 584 51 51 LEU HD1 H 0.568 0.020 2 585 51 51 LEU HD2 H 0.738 0.020 2 586 51 51 LEU HG H 1.660 0.020 1 587 51 51 LEU C C 179.363 0.400 1 588 51 51 LEU CA C 57.956 0.400 1 589 51 51 LEU CB C 41.462 0.400 1 590 51 51 LEU CD1 C 24.889 0.400 1 591 51 51 LEU CD2 C 21.913 0.400 1 592 51 51 LEU CG C 26.353 0.400 1 593 51 51 LEU N N 119.707 0.400 1 594 52 52 LEU H H 8.076 0.020 1 595 52 52 LEU HA H 3.983 0.020 1 596 52 52 LEU HB2 H 1.691 0.020 2 597 52 52 LEU HB3 H 1.556 0.020 2 598 52 52 LEU HD1 H 0.757 0.020 2 599 52 52 LEU HD2 H 0.823 0.020 2 600 52 52 LEU HG H 1.692 0.020 1 601 52 52 LEU C C 178.429 0.400 1 602 52 52 LEU CA C 56.569 0.400 1 603 52 52 LEU CB C 42.003 0.400 1 604 52 52 LEU CD1 C 23.634 0.400 1 605 52 52 LEU CD2 C 25.246 0.400 1 606 52 52 LEU CG C 27.666 0.400 1 607 52 52 LEU N N 113.672 0.400 1 608 53 53 GLN H H 7.269 0.020 1 609 53 53 GLN HA H 4.329 0.020 1 610 53 53 GLN HB2 H 2.377 0.020 2 611 53 53 GLN HB3 H 2.034 0.020 2 612 53 53 GLN HE21 H 7.513 0.020 2 613 53 53 GLN HE22 H 6.858 0.020 2 614 53 53 GLN HG2 H 2.541 0.020 2 615 53 53 GLN HG3 H 2.367 0.020 2 616 53 53 GLN C C 177.571 0.400 1 617 53 53 GLN CA C 55.515 0.400 1 618 53 53 GLN CB C 28.903 0.400 1 619 53 53 GLN CG C 34.012 0.400 1 620 53 53 GLN N N 115.075 0.400 1 621 53 53 GLN NE2 N 112.827 0.400 1 622 54 54 ILE H H 7.806 0.020 1 623 54 54 ILE HA H 3.858 0.020 1 624 54 54 ILE HB H 2.129 0.020 1 625 54 54 ILE HD1 H 0.796 0.020 1 626 54 54 ILE HG12 H 1.786 0.020 2 627 54 54 ILE HG13 H 0.914 0.020 2 628 54 54 ILE HG2 H 0.892 0.020 1 629 54 54 ILE C C 176.281 0.400 1 630 54 54 ILE CA C 61.690 0.400 1 631 54 54 ILE CB C 37.753 0.400 1 632 54 54 ILE CD1 C 14.169 0.400 1 633 54 54 ILE CG1 C 28.314 0.400 1 634 54 54 ILE CG2 C 18.095 0.400 1 635 54 54 ILE N N 123.639 0.400 1 636 55 55 ASP H H 8.515 0.020 1 637 55 55 ASP HA H 4.331 0.020 1 638 55 55 ASP HB2 H 2.608 0.020 2 639 55 55 ASP HB3 H 2.582 0.020 2 640 55 55 ASP C C 175.997 0.400 1 641 55 55 ASP CA C 56.444 0.400 1 642 55 55 ASP CB C 41.226 0.400 1 643 55 55 ASP N N 128.806 0.400 1 644 56 56 GLY H H 8.753 0.020 1 645 56 56 GLY HA2 H 4.379 0.020 2 646 56 56 GLY HA3 H 3.719 0.020 2 647 56 56 GLY C C 176.456 0.400 1 648 56 56 GLY CA C 45.206 0.400 1 649 56 56 GLY N N 113.824 0.400 1 650 57 57 VAL H H 8.351 0.020 1 651 57 57 VAL HA H 4.121 0.020 1 652 57 57 VAL HB H 2.698 0.020 1 653 57 57 VAL HG1 H 0.623 0.020 2 654 57 57 VAL HG2 H 0.753 0.020 2 655 57 57 VAL C C 174.112 0.400 1 656 57 57 VAL CA C 63.752 0.400 1 657 57 57 VAL CB C 30.395 0.400 1 658 57 57 VAL CG1 C 22.222 0.400 1 659 57 57 VAL CG2 C 22.715 0.400 1 660 57 57 VAL N N 122.638 0.400 1 661 58 58 THR H H 6.491 0.020 1 662 58 58 THR HA H 4.782 0.020 1 663 58 58 THR HB H 4.674 0.020 1 664 58 58 THR HG2 H 1.225 0.020 1 665 58 58 THR C C 174.411 0.400 1 666 58 58 THR CA C 58.557 0.400 1 667 58 58 THR CB C 72.176 0.400 1 668 58 58 THR CG2 C 22.120 0.400 1 669 58 58 THR N N 112.752 0.400 1 670 59 59 GLU H H 9.551 0.020 1 671 59 59 GLU HA H 3.916 0.020 1 672 59 59 GLU HB2 H 2.108 0.020 2 673 59 59 GLU HB3 H 2.108 0.020 2 674 59 59 GLU HG2 H 2.417 0.020 2 675 59 59 GLU HG3 H 2.367 0.020 2 676 59 59 GLU C C 175.071 0.400 1 677 59 59 GLU CA C 60.827 0.400 1 678 59 59 GLU CB C 29.348 0.400 1 679 59 59 GLU CG C 37.464 0.400 1 680 59 59 GLU N N 122.571 0.400 1 681 60 60 ASP H H 8.569 0.020 1 682 60 60 ASP HA H 4.386 0.020 1 683 60 60 ASP HB2 H 2.612 0.020 2 684 60 60 ASP HB3 H 2.550 0.020 2 685 60 60 ASP C C 178.886 0.400 1 686 60 60 ASP CA C 57.207 0.400 1 687 60 60 ASP CB C 41.091 0.400 1 688 60 60 ASP N N 117.897 0.400 1 689 61 61 LYS H H 7.593 0.020 1 690 61 61 LYS HA H 3.900 0.020 1 691 61 61 LYS HB2 H 2.037 0.020 2 692 61 61 LYS HB3 H 1.883 0.020 2 693 61 61 LYS HD2 H 1.775 0.020 2 694 61 61 LYS HD3 H 1.775 0.020 2 695 61 61 LYS HE2 H 3.094 0.020 2 696 61 61 LYS HE3 H 3.042 0.020 2 697 61 61 LYS HG2 H 1.767 0.020 2 698 61 61 LYS HG3 H 1.394 0.020 2 699 61 61 LYS C C 178.331 0.400 1 700 61 61 LYS CA C 59.788 0.400 1 701 61 61 LYS CB C 34.191 0.400 1 702 61 61 LYS CD C 29.877 0.400 1 703 61 61 LYS CE C 42.395 0.400 1 704 61 61 LYS CG C 27.157 0.400 1 705 61 61 LYS N N 117.876 0.400 1 706 62 62 LEU H H 8.295 0.020 1 707 62 62 LEU HA H 4.067 0.020 1 708 62 62 LEU HB2 H 1.884 0.020 2 709 62 62 LEU HB3 H 1.618 0.020 2 710 62 62 LEU HD1 H 0.798 0.020 2 711 62 62 LEU HD2 H 0.832 0.020 2 712 62 62 LEU HG H 1.795 0.020 1 713 62 62 LEU C C 179.129 0.400 1 714 62 62 LEU CA C 57.497 0.400 1 715 62 62 LEU CB C 40.627 0.400 1 716 62 62 LEU CD1 C 22.509 0.400 1 717 62 62 LEU CD2 C 25.332 0.400 1 718 62 62 LEU CG C 26.937 0.400 1 719 62 62 LEU N N 118.370 0.400 1 720 63 63 GLU H H 8.271 0.020 1 721 63 63 GLU HA H 4.039 0.020 1 722 63 63 GLU HB2 H 2.154 0.020 2 723 63 63 GLU HB3 H 2.092 0.020 2 724 63 63 GLU HG2 H 2.346 0.020 2 725 63 63 GLU HG3 H 2.220 0.020 2 726 63 63 GLU C C 179.844 0.400 1 727 63 63 GLU CA C 59.687 0.400 1 728 63 63 GLU CB C 29.585 0.400 1 729 63 63 GLU CG C 36.335 0.400 1 730 63 63 GLU N N 121.236 0.400 1 731 64 64 LYS H H 7.485 0.020 1 732 64 64 LYS HA H 3.918 0.020 1 733 64 64 LYS HB2 H 0.839 0.020 2 734 64 64 LYS HB3 H 0.650 0.020 2 735 64 64 LYS HD2 H 1.187 0.020 2 736 64 64 LYS HD3 H 1.187 0.020 2 737 64 64 LYS HE2 H 2.672 0.020 2 738 64 64 LYS HE3 H 2.672 0.020 2 739 64 64 LYS HG2 H 1.165 0.020 2 740 64 64 LYS HG3 H 0.831 0.020 2 741 64 64 LYS C C 178.428 0.400 1 742 64 64 LYS CA C 59.113 0.400 1 743 64 64 LYS CB C 33.149 0.400 1 744 64 64 LYS CD C 29.089 0.400 1 745 64 64 LYS CE C 41.821 0.400 1 746 64 64 LYS CG C 25.484 0.400 1 747 64 64 LYS N N 117.103 0.400 1 748 65 65 TYR H H 8.145 0.020 1 749 65 65 TYR HA H 5.094 0.020 1 750 65 65 TYR HB2 H 3.397 0.020 2 751 65 65 TYR HB3 H 2.641 0.020 2 752 65 65 TYR HD1 H 6.723 0.020 1 753 65 65 TYR HD2 H 6.723 0.020 1 754 65 65 TYR HE1 H 6.073 0.020 1 755 65 65 TYR HE2 H 6.073 0.020 1 756 65 65 TYR C C 178.271 0.400 1 757 65 65 TYR CA C 55.469 0.400 1 758 65 65 TYR CB C 40.196 0.400 1 759 65 65 TYR CD1 C 133.032 0.400 1 760 65 65 TYR CE1 C 117.832 0.400 1 761 65 65 TYR N N 114.677 0.400 1 762 66 66 GLY H H 7.922 0.020 1 763 66 66 GLY HA2 H 3.692 0.020 2 764 66 66 GLY HA3 H 4.252 0.020 2 765 66 66 GLY C C 176.656 0.400 1 766 66 66 GLY CA C 48.228 0.400 1 767 66 66 GLY N N 106.791 0.400 1 768 67 67 ALA H H 8.731 0.020 1 769 67 67 ALA HA H 4.072 0.020 1 770 67 67 ALA HB H 1.472 0.020 1 771 67 67 ALA C C 174.993 0.400 1 772 67 67 ALA CA C 56.279 0.400 1 773 67 67 ALA CB C 17.759 0.400 1 774 67 67 ALA N N 123.336 0.400 1 775 68 68 GLU H H 8.886 0.020 1 776 68 68 GLU HA H 4.179 0.020 1 777 68 68 GLU HB2 H 2.211 0.020 2 778 68 68 GLU HB3 H 2.083 0.020 2 779 68 68 GLU HG2 H 2.556 0.020 2 780 68 68 GLU HG3 H 2.416 0.020 2 781 68 68 GLU C C 171.112 0.400 1 782 68 68 GLU CA C 59.935 0.400 1 783 68 68 GLU CB C 29.575 0.400 1 784 68 68 GLU CG C 37.344 0.400 1 785 68 68 GLU N N 117.142 0.400 1 786 69 69 VAL H H 7.498 0.020 1 787 69 69 VAL HA H 3.736 0.020 1 788 69 69 VAL HB H 2.148 0.020 1 789 69 69 VAL HG1 H 0.837 0.020 2 790 69 69 VAL HG2 H 1.086 0.020 2 791 69 69 VAL C C 179.349 0.400 1 792 69 69 VAL CA C 66.284 0.400 1 793 69 69 VAL CB C 32.609 0.400 1 794 69 69 VAL CG1 C 21.091 0.400 1 795 69 69 VAL CG2 C 21.984 0.400 1 796 69 69 VAL N N 117.357 0.400 1 797 70 70 ILE H H 9.315 0.020 1 798 70 70 ILE HA H 3.629 0.020 1 799 70 70 ILE HB H 2.028 0.020 1 800 70 70 ILE HD1 H 0.775 0.020 1 801 70 70 ILE HG12 H 1.641 0.020 2 802 70 70 ILE HG13 H 0.985 0.020 2 803 70 70 ILE HG2 H 0.956 0.020 1 804 70 70 ILE C C 177.681 0.400 1 805 70 70 ILE CA C 65.724 0.400 1 806 70 70 ILE CB C 36.928 0.400 1 807 70 70 ILE CD1 C 12.636 0.400 1 808 70 70 ILE CG1 C 31.020 0.400 1 809 70 70 ILE CG2 C 17.803 0.400 1 810 70 70 ILE N N 121.457 0.400 1 811 71 71 SER H H 7.652 0.020 1 812 71 71 SER HA H 4.260 0.020 1 813 71 71 SER HB2 H 4.034 0.020 2 814 71 71 SER HB3 H 3.991 0.020 2 815 71 71 SER C C 177.428 0.400 1 816 71 71 SER CA C 61.936 0.400 1 817 71 71 SER CB C 62.942 0.400 1 818 71 71 SER N N 113.897 0.400 1 819 72 72 VAL H H 7.090 0.020 1 820 72 72 VAL HA H 3.810 0.020 1 821 72 72 VAL HB H 2.354 0.020 1 822 72 72 VAL HG1 H 1.141 0.020 2 823 72 72 VAL HG2 H 1.167 0.020 2 824 72 72 VAL C C 176.858 0.400 1 825 72 72 VAL CA C 66.306 0.400 1 826 72 72 VAL CB C 32.262 0.400 1 827 72 72 VAL CG1 C 23.226 0.400 1 828 72 72 VAL CG2 C 23.428 0.400 1 829 72 72 VAL N N 119.891 0.400 1 830 73 73 LEU H H 7.800 0.020 1 831 73 73 LEU HA H 3.904 0.020 1 832 73 73 LEU HB2 H 1.684 0.020 2 833 73 73 LEU HB3 H 1.315 0.020 2 834 73 73 LEU HD1 H 0.895 0.020 2 835 73 73 LEU HD2 H 0.747 0.020 2 836 73 73 LEU HG H 1.527 0.020 1 837 73 73 LEU C C 177.857 0.400 1 838 73 73 LEU CA C 59.118 0.400 1 839 73 73 LEU CB C 41.972 0.400 1 840 73 73 LEU CD1 C 25.686 0.400 1 841 73 73 LEU CD2 C 24.010 0.400 1 842 73 73 LEU CG C 28.505 0.400 1 843 73 73 LEU N N 119.169 0.400 1 844 74 74 GLN H H 9.056 0.020 1 845 74 74 GLN HA H 4.040 0.020 1 846 74 74 GLN HB2 H 2.080 0.020 2 847 74 74 GLN HB3 H 2.298 0.020 2 848 74 74 GLN HE21 H 7.485 0.020 2 849 74 74 GLN HE22 H 6.820 0.020 2 850 74 74 GLN HG2 H 2.575 0.020 2 851 74 74 GLN HG3 H 2.521 0.020 2 852 74 74 GLN C C 170.542 0.400 1 853 74 74 GLN CA C 58.736 0.400 1 854 74 74 GLN CB C 28.399 0.400 1 855 74 74 GLN CG C 33.960 0.400 1 856 74 74 GLN N N 118.919 0.400 1 857 74 74 GLN NE2 N 111.410 0.400 1 858 75 75 LYS H H 7.522 0.020 1 859 75 75 LYS HA H 4.081 0.020 1 860 75 75 LYS HB2 H 1.770 0.020 2 861 75 75 LYS HB3 H 1.613 0.020 2 862 75 75 LYS HD2 H 1.748 0.020 2 863 75 75 LYS HD3 H 1.748 0.020 2 864 75 75 LYS HE2 H 2.965 0.020 2 865 75 75 LYS HE3 H 2.965 0.020 2 866 75 75 LYS HG2 H 1.626 0.020 2 867 75 75 LYS HG3 H 1.261 0.020 2 868 75 75 LYS C C 177.603 0.400 1 869 75 75 LYS CA C 58.451 0.400 1 870 75 75 LYS CB C 31.612 0.400 1 871 75 75 LYS CD C 29.558 0.400 1 872 75 75 LYS CE C 41.755 0.400 1 873 75 75 LYS CG C 24.893 0.400 1 874 75 75 LYS N N 117.119 0.400 1 875 76 76 TYR H H 7.725 0.020 1 876 76 76 TYR HA H 4.683 0.020 1 877 76 76 TYR HB2 H 3.608 0.020 2 878 76 76 TYR HB3 H 2.753 0.020 2 879 76 76 TYR HD1 H 7.269 0.020 1 880 76 76 TYR HD2 H 7.269 0.020 1 881 76 76 TYR HE1 H 6.793 0.020 1 882 76 76 TYR HE2 H 6.793 0.020 1 883 76 76 TYR C C 177.776 0.400 1 884 76 76 TYR CA C 59.172 0.400 1 885 76 76 TYR CB C 39.931 0.400 1 886 76 76 TYR CD1 C 134.123 0.400 1 887 76 76 TYR CE1 C 117.965 0.400 1 888 76 76 TYR N N 116.765 0.400 1 889 77 77 SER H H 7.468 0.020 1 890 77 77 SER HA H 4.566 0.020 1 891 77 77 SER HB2 H 4.074 0.020 2 892 77 77 SER HB3 H 3.973 0.020 2 893 77 77 SER C C 175.802 0.400 1 894 77 77 SER CA C 61.127 0.400 1 895 77 77 SER CB C 63.550 0.400 1 896 77 77 SER N N 115.485 0.400 1 897 78 78 GLU H H 8.500 0.020 1 898 78 78 GLU HA H 4.102 0.020 1 899 78 78 GLU HB2 H 1.544 0.020 2 900 78 78 GLU HB3 H 1.379 0.020 2 901 78 78 GLU HG2 H 1.916 0.020 2 902 78 78 GLU HG3 H 1.767 0.020 2 903 78 78 GLU C C 176.162 0.400 1 904 78 78 GLU CA C 57.662 0.400 1 905 78 78 GLU CB C 29.080 0.400 1 906 78 78 GLU CG C 36.303 0.400 1 907 78 78 GLU N N 121.163 0.400 1 908 79 79 TRP H H 8.159 0.020 1 909 79 79 TRP HA H 4.690 0.020 1 910 79 79 TRP HB2 H 3.528 0.020 2 911 79 79 TRP HB3 H 3.280 0.020 2 912 79 79 TRP HD1 H 7.293 0.020 1 913 79 79 TRP HE1 H 10.183 0.020 1 914 79 79 TRP HE3 H 7.594 0.020 1 915 79 79 TRP HZ2 H 7.478 0.020 1 916 79 79 TRP HZ3 H 7.135 0.020 1 917 79 79 TRP C C 176.850 0.400 1 918 79 79 TRP CA C 57.848 0.400 1 919 79 79 TRP CB C 30.256 0.400 1 920 79 79 TRP CD1 C 126.336 0.400 1 921 79 79 TRP CE3 C 120.306 0.400 1 922 79 79 TRP CZ2 C 114.981 0.400 1 923 79 79 TRP CZ3 C 119.826 0.400 1 924 79 79 TRP N N 118.546 0.400 1 925 79 79 TRP NE1 N 129.495 0.400 1 926 80 80 THR H H 7.627 0.020 1 927 80 80 THR HA H 4.006 0.020 1 928 80 80 THR HB H 4.008 0.020 1 929 80 80 THR HG2 H 1.279 0.020 1 930 80 80 THR C C 175.499 0.400 1 931 80 80 THR CA C 65.411 0.400 1 932 80 80 THR CB C 70.066 0.400 1 933 80 80 THR CG2 C 21.623 0.400 1 934 80 80 THR N N 116.186 0.400 1 935 81 81 SER H H 8.373 0.020 1 936 81 81 SER HA H 4.664 0.020 1 937 81 81 SER HB2 H 3.876 0.020 2 938 81 81 SER HB3 H 3.783 0.020 2 939 81 81 SER C C 175.030 0.400 1 940 81 81 SER CA C 56.542 0.400 1 941 81 81 SER CB C 63.146 0.400 1 942 81 81 SER N N 116.990 0.400 1 943 82 82 PRO HA H 4.404 0.020 1 944 82 82 PRO HB2 H 1.935 0.020 2 945 82 82 PRO HB3 H 2.277 0.020 2 946 82 82 PRO HD2 H 3.720 0.020 2 947 82 82 PRO HD3 H 3.845 0.020 2 948 82 82 PRO HG2 H 2.066 0.020 2 949 82 82 PRO HG3 H 2.006 0.020 2 950 82 82 PRO CA C 63.193 0.400 1 951 82 82 PRO CB C 32.256 0.400 1 952 82 82 PRO CD C 50.745 0.400 1 953 82 82 PRO CG C 27.602 0.400 1 954 83 83 ALA H H 8.450 0.020 1 955 83 83 ALA HA H 4.345 0.020 1 956 83 83 ALA HB H 1.371 0.020 1 957 83 83 ALA C C 176.506 0.400 1 958 83 83 ALA CA C 52.355 0.400 1 959 83 83 ALA CB C 19.546 0.400 1 960 83 83 ALA N N 125.035 0.400 1 961 84 84 GLU H H 8.398 0.020 1 962 84 84 GLU HA H 4.365 0.020 1 963 84 84 GLU HB2 H 2.116 0.020 2 964 84 84 GLU HB3 H 1.910 0.020 2 965 84 84 GLU HG2 H 2.297 0.020 2 966 84 84 GLU HG3 H 2.265 0.020 2 967 84 84 GLU C C 177.442 0.400 1 968 84 84 GLU CA C 56.256 0.400 1 969 84 84 GLU CB C 31.003 0.400 1 970 84 84 GLU CG C 36.309 0.400 1 971 84 84 GLU N N 120.624 0.400 1 972 85 85 ASP H H 8.062 0.020 1 973 85 85 ASP HA H 4.397 0.020 1 974 85 85 ASP HB2 H 2.681 0.020 2 975 85 85 ASP HB3 H 2.576 0.020 2 976 85 85 ASP C C 175.326 0.400 1 977 85 85 ASP CA C 56.017 0.400 1 978 85 85 ASP CB C 42.386 0.400 1 979 85 85 ASP N N 126.894 0.400 1 stop_ save_