data_11324 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the thap domain of the human thap domain-containing protein 2 ; _BMRB_accession_number 11324 _BMRB_flat_file_name bmr11324.str _Entry_type new _Submission_date 2010-08-10 _Accession_date 2010-08-10 _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 Miyamoto K. . . 2 Kigawa T. . . 3 Tomizawa T. . . 4 Koshiba S. . . 5 Inoue M. . . 6 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 541 "13C chemical shifts" 415 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-19 original author . stop_ _Original_release_date 2011-08-19 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the thap domain of the human thap domain-containing protein 2 ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Miyamoto K. . . 2 Kigawa T. . . 3 Tomizawa T. . . 4 Koshiba S. . . 5 Inoue M. . . 6 Yokoyama S. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'THAP domain-containing protein 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label THAP $entity_1 'ZINC ION' $entity_ZN 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common THAP _Molecular_mass . _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; GSSGSSGMPTNCAAAGCATT YNKHINISFHRFPLDPKRRK EWVRLVRRKNFVPGKHTFLC SKHFEASCFDLTGQTRRLKM DAVPTIFDFCTHISGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 MET 9 PRO 10 THR 11 ASN 12 CYS 13 ALA 14 ALA 15 ALA 16 GLY 17 CYS 18 ALA 19 THR 20 THR 21 TYR 22 ASN 23 LYS 24 HIS 25 ILE 26 ASN 27 ILE 28 SER 29 PHE 30 HIS 31 ARG 32 PHE 33 PRO 34 LEU 35 ASP 36 PRO 37 LYS 38 ARG 39 ARG 40 LYS 41 GLU 42 TRP 43 VAL 44 ARG 45 LEU 46 VAL 47 ARG 48 ARG 49 LYS 50 ASN 51 PHE 52 VAL 53 PRO 54 GLY 55 LYS 56 HIS 57 THR 58 PHE 59 LEU 60 CYS 61 SER 62 LYS 63 HIS 64 PHE 65 GLU 66 ALA 67 SER 68 CYS 69 PHE 70 ASP 71 LEU 72 THR 73 GLY 74 GLN 75 THR 76 ARG 77 ARG 78 LEU 79 LYS 80 MET 81 ASP 82 ALA 83 VAL 84 PRO 85 THR 86 ILE 87 PHE 88 ASP 89 PHE 90 CYS 91 THR 92 HIS 93 ILE 94 SER 95 GLY 96 PRO 97 SER 98 SER 99 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-23 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 2D8R "Solution Structure Of The Thap Domain Of The Human Thap Domain-Containing Protein 2" 100.00 99 100.00 100.00 1.90e-66 DBJ BAG36240 "unnamed protein product [Homo sapiens]" 88.89 228 97.73 97.73 3.10e-58 DBJ BAI46412 "THAP domain containing, apoptosis associated protein 2 [synthetic construct]" 88.89 228 97.73 97.73 3.10e-58 EMBL CAB66542 "hypothetical protein [Homo sapiens]" 88.89 228 97.73 97.73 3.10e-58 EMBL CAG38516 "DKFZP564I0422 [Homo sapiens]" 88.89 228 97.73 97.73 2.17e-58 EMBL CAH91411 "hypothetical protein [Pongo abelii]" 88.89 228 97.73 97.73 3.38e-58 EMBL CAL37961 "hypothetical protein [synthetic construct]" 88.89 228 97.73 97.73 3.10e-58 GB AAH08358 "THAP domain containing, apoptosis associated protein 2 [Homo sapiens]" 88.89 228 97.73 97.73 3.10e-58 GB AIC52465 "THAP2, partial [synthetic construct]" 88.89 228 97.73 97.73 3.10e-58 GB EAW97265 "THAP domain containing, apoptosis associated protein 2 [Homo sapiens]" 88.89 228 97.73 97.73 3.10e-58 GB EHH20970 "THAP domain-containing protein 2 [Macaca mulatta]" 88.89 230 97.73 97.73 5.02e-58 GB EHH66496 "THAP domain-containing protein 2 [Macaca fascicularis]" 88.89 230 97.73 97.73 3.87e-58 REF NP_001153224 "THAP domain-containing protein 2 [Pongo abelii]" 88.89 228 97.73 97.73 3.38e-58 REF NP_001180430 "THAP domain-containing protein 2 [Macaca mulatta]" 88.89 230 97.73 97.73 3.87e-58 REF NP_113623 "THAP domain-containing protein 2 [Homo sapiens]" 88.89 228 97.73 97.73 3.10e-58 REF XP_002752807 "PREDICTED: THAP domain-containing protein 2 [Callithrix jacchus]" 88.89 228 97.73 97.73 5.39e-58 REF XP_003126431 "PREDICTED: THAP domain-containing protein 2 [Sus scrofa]" 88.89 209 97.73 97.73 5.28e-58 SP Q9H0W7 "RecName: Full=THAP domain-containing protein 2" 88.89 228 97.73 97.73 3.10e-58 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . 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 $entity_1 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_type _Vector_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . plasmid P050302-85 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.84mM THAP domain {U-13C,15N;} 20mM {d-Tris-HCl(pH7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 0.05mM {ZNCl2;} 1.0mM {IDA;} 90% H2O, 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.84 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' ZnCl2 0.05 mM 'natural abundance' IDA 1.0 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20031121 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B., A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.9321 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 296 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XWINNMR $NMRPipe $NMRView $Kujira $CYANA stop_ loop_ _Experiment_label '3D 15N-separated NOESY' '3D 13C-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name THAP _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 8 8 MET H H 8.034 0.030 1 2 8 8 MET HA H 4.688 0.030 1 3 8 8 MET HB2 H 1.807 0.030 2 4 8 8 MET HB3 H 1.861 0.030 2 5 8 8 MET HE H 1.974 0.030 1 6 8 8 MET HG2 H 2.402 0.030 2 7 8 8 MET HG3 H 2.477 0.030 2 8 8 8 MET CA C 52.984 0.300 1 9 8 8 MET CB C 32.285 0.300 1 10 8 8 MET CE C 17.002 0.300 1 11 8 8 MET CG C 31.935 0.300 1 12 8 8 MET N N 120.622 0.300 1 13 9 9 PRO HA H 4.270 0.030 1 14 9 9 PRO HB2 H 1.428 0.030 2 15 9 9 PRO HB3 H 1.775 0.030 2 16 9 9 PRO HD2 H 3.591 0.030 2 17 9 9 PRO HD3 H 3.341 0.030 2 18 9 9 PRO HG2 H 1.588 0.030 2 19 9 9 PRO HG3 H 1.634 0.030 2 20 9 9 PRO C C 176.114 0.300 1 21 9 9 PRO CA C 62.852 0.300 1 22 9 9 PRO CB C 31.886 0.300 1 23 9 9 PRO CD C 50.557 0.300 1 24 9 9 PRO CG C 27.099 0.300 1 25 10 10 THR H H 8.259 0.030 1 26 10 10 THR HA H 4.204 0.030 1 27 10 10 THR HB H 3.865 0.030 1 28 10 10 THR HG2 H 0.778 0.030 1 29 10 10 THR C C 173.108 0.300 1 30 10 10 THR CA C 61.949 0.300 1 31 10 10 THR CB C 69.760 0.300 1 32 10 10 THR CG2 C 21.512 0.300 1 33 10 10 THR N N 113.967 0.300 1 34 11 11 ASN H H 8.227 0.030 1 35 11 11 ASN HA H 5.153 0.030 1 36 11 11 ASN HB2 H 2.766 0.030 2 37 11 11 ASN HB3 H 2.919 0.030 2 38 11 11 ASN HD21 H 7.590 0.030 2 39 11 11 ASN HD22 H 6.924 0.030 2 40 11 11 ASN C C 173.472 0.300 1 41 11 11 ASN CA C 52.098 0.300 1 42 11 11 ASN CB C 41.204 0.300 1 43 11 11 ASN N N 120.212 0.300 1 44 11 11 ASN ND2 N 113.261 0.300 1 45 12 12 CYS H H 8.535 0.030 1 46 12 12 CYS HA H 4.272 0.030 1 47 12 12 CYS HB2 H 3.038 0.030 2 48 12 12 CYS HB3 H 3.192 0.030 2 49 12 12 CYS C C 175.282 0.300 1 50 12 12 CYS CA C 60.390 0.300 1 51 12 12 CYS CB C 30.803 0.300 1 52 12 12 CYS N N 123.763 0.300 1 53 13 13 ALA H H 9.025 0.030 1 54 13 13 ALA HA H 4.361 0.030 1 55 13 13 ALA HB H 1.649 0.030 1 56 13 13 ALA C C 177.284 0.300 1 57 13 13 ALA CA C 53.337 0.300 1 58 13 13 ALA CB C 20.220 0.300 1 59 13 13 ALA N N 129.022 0.300 1 60 14 14 ALA H H 8.959 0.030 1 61 14 14 ALA HA H 3.989 0.030 1 62 14 14 ALA HB H 1.192 0.030 1 63 14 14 ALA C C 177.788 0.300 1 64 14 14 ALA CA C 53.164 0.300 1 65 14 14 ALA CB C 18.595 0.300 1 66 14 14 ALA N N 123.087 0.300 1 67 15 15 ALA H H 8.454 0.030 1 68 15 15 ALA HA H 4.090 0.030 1 69 15 15 ALA HB H 1.318 0.030 1 70 15 15 ALA C C 179.070 0.300 1 71 15 15 ALA CA C 53.611 0.300 1 72 15 15 ALA CB C 18.253 0.300 1 73 15 15 ALA N N 126.634 0.300 1 74 16 16 GLY H H 8.852 0.030 1 75 16 16 GLY HA2 H 3.728 0.030 2 76 16 16 GLY HA3 H 4.120 0.030 2 77 16 16 GLY C C 173.349 0.300 1 78 16 16 GLY CA C 45.661 0.300 1 79 16 16 GLY N N 111.036 0.300 1 80 17 17 CYS H H 7.744 0.030 1 81 17 17 CYS HA H 4.443 0.030 1 82 17 17 CYS HB2 H 3.194 0.030 2 83 17 17 CYS HB3 H 2.870 0.030 2 84 17 17 CYS C C 175.808 0.300 1 85 17 17 CYS CA C 60.509 0.300 1 86 17 17 CYS CB C 30.721 0.300 1 87 17 17 CYS N N 123.128 0.300 1 88 18 18 ALA H H 8.751 0.030 1 89 18 18 ALA HA H 4.607 0.030 1 90 18 18 ALA HB H 1.491 0.030 1 91 18 18 ALA C C 177.592 0.300 1 92 18 18 ALA CA C 51.969 0.300 1 93 18 18 ALA CB C 19.183 0.300 1 94 18 18 ALA N N 130.983 0.300 1 95 19 19 THR H H 8.799 0.030 1 96 19 19 THR HA H 4.214 0.030 1 97 19 19 THR HB H 4.328 0.030 1 98 19 19 THR HG2 H 1.389 0.030 1 99 19 19 THR C C 174.317 0.300 1 100 19 19 THR CA C 64.469 0.300 1 101 19 19 THR CB C 68.832 0.300 1 102 19 19 THR CG2 C 24.318 0.300 1 103 19 19 THR N N 119.432 0.300 1 104 20 20 THR H H 8.515 0.030 1 105 20 20 THR HA H 4.984 0.030 1 106 20 20 THR HB H 4.192 0.030 1 107 20 20 THR HG2 H 1.283 0.030 1 108 20 20 THR C C 173.879 0.300 1 109 20 20 THR CA C 60.421 0.300 1 110 20 20 THR CB C 71.263 0.300 1 111 20 20 THR CG2 C 21.449 0.300 1 112 20 20 THR N N 120.216 0.300 1 113 21 21 TYR H H 8.316 0.030 1 114 21 21 TYR HA H 3.902 0.030 1 115 21 21 TYR HB2 H 2.268 0.030 2 116 21 21 TYR HB3 H 2.644 0.030 2 117 21 21 TYR HD1 H 6.709 0.030 1 118 21 21 TYR HD2 H 6.709 0.030 1 119 21 21 TYR HE1 H 6.690 0.030 1 120 21 21 TYR HE2 H 6.690 0.030 1 121 21 21 TYR C C 174.912 0.300 1 122 21 21 TYR CA C 59.691 0.300 1 123 21 21 TYR CB C 38.120 0.300 1 124 21 21 TYR CD1 C 132.898 0.300 1 125 21 21 TYR CD2 C 132.898 0.300 1 126 21 21 TYR CE1 C 118.014 0.300 1 127 21 21 TYR CE2 C 118.014 0.300 1 128 21 21 TYR N N 123.237 0.300 1 129 22 22 ASN H H 7.378 0.030 1 130 22 22 ASN HA H 4.395 0.030 1 131 22 22 ASN HB2 H 2.643 0.030 1 132 22 22 ASN HB3 H 2.643 0.030 1 133 22 22 ASN HD21 H 7.599 0.030 2 134 22 22 ASN HD22 H 6.924 0.030 2 135 22 22 ASN C C 174.764 0.300 1 136 22 22 ASN CA C 52.828 0.300 1 137 22 22 ASN CB C 40.339 0.300 1 138 22 22 ASN N N 123.276 0.300 1 139 22 22 ASN ND2 N 112.811 0.300 1 140 23 23 LYS HA H 4.056 0.030 1 141 23 23 LYS HB2 H 1.622 0.030 2 142 23 23 LYS HB3 H 1.692 0.030 2 143 23 23 LYS HD2 H 1.604 0.030 1 144 23 23 LYS HD3 H 1.604 0.030 1 145 23 23 LYS HE2 H 2.913 0.030 1 146 23 23 LYS HE3 H 2.913 0.030 1 147 23 23 LYS HG2 H 1.186 0.030 2 148 23 23 LYS HG3 H 1.012 0.030 2 149 23 23 LYS C C 176.047 0.300 1 150 23 23 LYS CA C 57.546 0.300 1 151 23 23 LYS CB C 32.532 0.300 1 152 23 23 LYS CD C 29.217 0.300 1 153 23 23 LYS CE C 42.168 0.300 1 154 23 23 LYS CG C 24.068 0.300 1 155 24 24 HIS H H 8.250 0.030 1 156 24 24 HIS HA H 4.624 0.030 1 157 24 24 HIS HB2 H 3.009 0.030 2 158 24 24 HIS HB3 H 3.198 0.030 2 159 24 24 HIS HD2 H 7.051 0.030 1 160 24 24 HIS C C 175.262 0.300 1 161 24 24 HIS CA C 56.319 0.300 1 162 24 24 HIS CB C 30.900 0.300 1 163 24 24 HIS CD2 C 120.578 0.300 1 164 24 24 HIS N N 118.380 0.300 1 165 25 25 ILE H H 7.731 0.030 1 166 25 25 ILE HA H 4.271 0.030 1 167 25 25 ILE HB H 1.851 0.030 1 168 25 25 ILE HD1 H 0.871 0.030 1 169 25 25 ILE HG12 H 1.120 0.030 2 170 25 25 ILE HG13 H 1.383 0.030 2 171 25 25 ILE HG2 H 0.911 0.030 1 172 25 25 ILE C C 175.869 0.300 1 173 25 25 ILE CA C 60.912 0.300 1 174 25 25 ILE CB C 39.313 0.300 1 175 25 25 ILE CD1 C 12.972 0.300 1 176 25 25 ILE CG1 C 26.999 0.300 1 177 25 25 ILE CG2 C 17.460 0.300 1 178 25 25 ILE N N 119.633 0.300 1 179 26 26 ASN HA H 4.668 0.030 1 180 26 26 ASN HB2 H 2.778 0.030 2 181 26 26 ASN HB3 H 2.868 0.030 2 182 26 26 ASN HD21 H 7.551 0.030 2 183 26 26 ASN HD22 H 6.822 0.030 2 184 26 26 ASN C C 174.651 0.300 1 185 26 26 ASN CA C 53.424 0.300 1 186 26 26 ASN CB C 37.623 0.300 1 187 26 26 ASN ND2 N 112.050 0.300 1 188 27 27 ILE H H 7.606 0.030 1 189 27 27 ILE HA H 4.087 0.030 1 190 27 27 ILE HB H 1.725 0.030 1 191 27 27 ILE HD1 H 0.784 0.030 1 192 27 27 ILE HG12 H 1.080 0.030 2 193 27 27 ILE HG13 H 1.397 0.030 2 194 27 27 ILE HG2 H 0.860 0.030 1 195 27 27 ILE C C 174.669 0.300 1 196 27 27 ILE CA C 60.435 0.300 1 197 27 27 ILE CB C 39.715 0.300 1 198 27 27 ILE CD1 C 12.802 0.300 1 199 27 27 ILE CG1 C 27.586 0.300 1 200 27 27 ILE CG2 C 18.210 0.300 1 201 27 27 ILE N N 121.930 0.300 1 202 28 28 SER H H 8.226 0.030 1 203 28 28 SER HA H 4.635 0.030 1 204 28 28 SER HB2 H 3.917 0.030 2 205 28 28 SER HB3 H 3.697 0.030 2 206 28 28 SER C C 172.110 0.300 1 207 28 28 SER CA C 56.368 0.300 1 208 28 28 SER CB C 64.985 0.300 1 209 28 28 SER N N 120.222 0.300 1 210 29 29 PHE H H 8.239 0.030 1 211 29 29 PHE HA H 4.851 0.030 1 212 29 29 PHE HB2 H 2.404 0.030 2 213 29 29 PHE HB3 H 2.517 0.030 2 214 29 29 PHE HD1 H 6.933 0.030 1 215 29 29 PHE HD2 H 6.933 0.030 1 216 29 29 PHE HE1 H 7.140 0.030 1 217 29 29 PHE HE2 H 7.140 0.030 1 218 29 29 PHE HZ H 7.155 0.030 1 219 29 29 PHE C C 175.301 0.300 1 220 29 29 PHE CA C 56.836 0.300 1 221 29 29 PHE CB C 41.526 0.300 1 222 29 29 PHE CD1 C 131.185 0.300 1 223 29 29 PHE CD2 C 131.185 0.300 1 224 29 29 PHE CE1 C 131.169 0.300 1 225 29 29 PHE CE2 C 131.169 0.300 1 226 29 29 PHE CZ C 129.596 0.300 1 227 29 29 PHE N N 117.793 0.300 1 228 30 30 HIS H H 9.082 0.030 1 229 30 30 HIS HA H 4.893 0.030 1 230 30 30 HIS HB2 H 3.311 0.030 2 231 30 30 HIS HB3 H 3.210 0.030 2 232 30 30 HIS HD2 H 6.970 0.030 1 233 30 30 HIS HE1 H 7.775 0.030 1 234 30 30 HIS C C 174.688 0.300 1 235 30 30 HIS CA C 56.151 0.300 1 236 30 30 HIS CB C 31.402 0.300 1 237 30 30 HIS CD2 C 126.613 0.300 1 238 30 30 HIS CE1 C 138.570 0.300 1 239 30 30 HIS N N 122.085 0.300 1 240 31 31 ARG H H 8.968 0.030 1 241 31 31 ARG HA H 4.573 0.030 1 242 31 31 ARG HB2 H 1.773 0.030 2 243 31 31 ARG HB3 H 1.950 0.030 2 244 31 31 ARG HD2 H 3.237 0.030 1 245 31 31 ARG HD3 H 3.237 0.030 1 246 31 31 ARG HG2 H 1.646 0.030 2 247 31 31 ARG HG3 H 1.728 0.030 2 248 31 31 ARG C C 175.528 0.300 1 249 31 31 ARG CA C 56.218 0.300 1 250 31 31 ARG CB C 30.827 0.300 1 251 31 31 ARG CD C 43.511 0.300 1 252 31 31 ARG CG C 28.249 0.300 1 253 31 31 ARG N N 125.464 0.300 1 254 32 32 PHE H H 8.553 0.030 1 255 32 32 PHE HA H 4.082 0.030 1 256 32 32 PHE HB2 H 3.145 0.030 2 257 32 32 PHE HB3 H 2.374 0.030 2 258 32 32 PHE HD1 H 7.471 0.030 1 259 32 32 PHE HD2 H 7.471 0.030 1 260 32 32 PHE HE1 H 7.395 0.030 1 261 32 32 PHE HE2 H 7.395 0.030 1 262 32 32 PHE HZ H 7.312 0.030 1 263 32 32 PHE C C 174.327 0.300 1 264 32 32 PHE CA C 56.321 0.300 1 265 32 32 PHE CB C 37.792 0.300 1 266 32 32 PHE CD1 C 131.654 0.300 1 267 32 32 PHE CD2 C 131.654 0.300 1 268 32 32 PHE CE1 C 131.583 0.300 1 269 32 32 PHE CE2 C 131.583 0.300 1 270 32 32 PHE CZ C 128.880 0.300 1 271 32 32 PHE N N 120.703 0.300 1 272 33 33 PRO HA H 4.073 0.030 1 273 33 33 PRO HB2 H 1.464 0.030 2 274 33 33 PRO HB3 H 2.197 0.030 2 275 33 33 PRO HD2 H 1.121 0.030 2 276 33 33 PRO HD3 H 1.977 0.030 2 277 33 33 PRO HG2 H 0.959 0.030 2 278 33 33 PRO HG3 H 0.731 0.030 2 279 33 33 PRO C C 175.767 0.300 1 280 33 33 PRO CA C 62.410 0.300 1 281 33 33 PRO CB C 32.840 0.300 1 282 33 33 PRO CD C 49.476 0.300 1 283 33 33 PRO CG C 26.678 0.300 1 284 34 34 LEU H H 8.247 0.030 1 285 34 34 LEU HA H 4.097 0.030 1 286 34 34 LEU HB2 H 1.524 0.030 2 287 34 34 LEU HB3 H 1.645 0.030 2 288 34 34 LEU HD1 H 0.822 0.030 1 289 34 34 LEU HD2 H 0.907 0.030 1 290 34 34 LEU HG H 1.688 0.030 1 291 34 34 LEU C C 178.309 0.300 1 292 34 34 LEU CA C 55.934 0.300 1 293 34 34 LEU CB C 42.218 0.300 1 294 34 34 LEU CD1 C 23.200 0.300 2 295 34 34 LEU CD2 C 24.825 0.300 2 296 34 34 LEU CG C 27.002 0.300 1 297 34 34 LEU N N 121.826 0.300 1 298 35 35 ASP H H 7.790 0.030 1 299 35 35 ASP HA H 4.682 0.030 1 300 35 35 ASP HB2 H 2.512 0.030 2 301 35 35 ASP HB3 H 2.776 0.030 2 302 35 35 ASP C C 174.940 0.300 1 303 35 35 ASP CA C 51.910 0.300 1 304 35 35 ASP CB C 42.473 0.300 1 305 35 35 ASP N N 120.803 0.300 1 306 36 36 PRO HA H 4.066 0.030 1 307 36 36 PRO HB2 H 2.010 0.030 2 308 36 36 PRO HB3 H 2.369 0.030 2 309 36 36 PRO HD2 H 3.840 0.030 2 310 36 36 PRO HD3 H 4.114 0.030 2 311 36 36 PRO HG2 H 2.050 0.030 2 312 36 36 PRO HG3 H 2.155 0.030 2 313 36 36 PRO C C 179.100 0.300 1 314 36 36 PRO CA C 65.573 0.300 1 315 36 36 PRO CB C 32.459 0.300 1 316 36 36 PRO CD C 51.244 0.300 1 317 36 36 PRO CG C 27.637 0.300 1 318 37 37 LYS H H 7.976 0.030 1 319 37 37 LYS HA H 4.090 0.030 1 320 37 37 LYS HB2 H 1.921 0.030 2 321 37 37 LYS HB3 H 1.975 0.030 2 322 37 37 LYS HD2 H 1.744 0.030 1 323 37 37 LYS HD3 H 1.744 0.030 1 324 37 37 LYS HE2 H 3.029 0.030 1 325 37 37 LYS HE3 H 3.029 0.030 1 326 37 37 LYS HG2 H 1.418 0.030 2 327 37 37 LYS HG3 H 1.549 0.030 2 328 37 37 LYS C C 179.517 0.300 1 329 37 37 LYS CA C 59.820 0.300 1 330 37 37 LYS CB C 32.131 0.300 1 331 37 37 LYS CD C 29.635 0.300 1 332 37 37 LYS CE C 42.164 0.300 1 333 37 37 LYS CG C 25.458 0.300 1 334 37 37 LYS N N 118.347 0.300 1 335 38 38 ARG H H 8.060 0.030 1 336 38 38 ARG HA H 4.263 0.030 1 337 38 38 ARG HB2 H 1.772 0.030 1 338 38 38 ARG HB3 H 1.772 0.030 1 339 38 38 ARG HD2 H 3.312 0.030 1 340 38 38 ARG HD3 H 3.312 0.030 1 341 38 38 ARG HG2 H 1.722 0.030 2 342 38 38 ARG HG3 H 1.888 0.030 2 343 38 38 ARG C C 178.544 0.300 1 344 38 38 ARG CA C 58.953 0.300 1 345 38 38 ARG CB C 30.559 0.300 1 346 38 38 ARG CD C 43.398 0.300 1 347 38 38 ARG CG C 28.244 0.300 1 348 38 38 ARG N N 120.371 0.300 1 349 39 39 ARG H H 8.772 0.030 1 350 39 39 ARG HA H 3.495 0.030 1 351 39 39 ARG HB2 H 1.758 0.030 2 352 39 39 ARG HB3 H 1.981 0.030 2 353 39 39 ARG HD2 H 3.174 0.030 1 354 39 39 ARG HD3 H 3.174 0.030 1 355 39 39 ARG HG2 H 1.502 0.030 2 356 39 39 ARG HG3 H 1.748 0.030 2 357 39 39 ARG C C 177.839 0.300 1 358 39 39 ARG CA C 61.060 0.300 1 359 39 39 ARG CB C 30.486 0.300 1 360 39 39 ARG CD C 43.479 0.300 1 361 39 39 ARG CG C 28.661 0.300 1 362 39 39 ARG N N 119.620 0.300 1 363 40 40 LYS H H 7.791 0.030 1 364 40 40 LYS HA H 4.088 0.030 1 365 40 40 LYS HB2 H 2.012 0.030 1 366 40 40 LYS HB3 H 2.012 0.030 1 367 40 40 LYS HD2 H 1.745 0.030 2 368 40 40 LYS HD3 H 1.749 0.030 2 369 40 40 LYS HE2 H 3.027 0.030 1 370 40 40 LYS HE3 H 3.027 0.030 1 371 40 40 LYS HG2 H 1.550 0.030 2 372 40 40 LYS HG3 H 1.682 0.030 2 373 40 40 LYS C C 179.069 0.300 1 374 40 40 LYS CA C 59.699 0.300 1 375 40 40 LYS CB C 32.425 0.300 1 376 40 40 LYS CD C 29.593 0.300 1 377 40 40 LYS CE C 42.129 0.300 1 378 40 40 LYS CG C 25.330 0.300 1 379 40 40 LYS N N 116.930 0.300 1 380 41 41 GLU H H 7.549 0.030 1 381 41 41 GLU HA H 4.478 0.030 1 382 41 41 GLU HB2 H 2.339 0.030 2 383 41 41 GLU HB3 H 2.386 0.030 2 384 41 41 GLU HG2 H 2.494 0.030 1 385 41 41 GLU HG3 H 2.494 0.030 1 386 41 41 GLU C C 178.665 0.300 1 387 41 41 GLU CA C 58.714 0.300 1 388 41 41 GLU CB C 29.589 0.300 1 389 41 41 GLU CG C 35.458 0.300 1 390 41 41 GLU N N 119.731 0.300 1 391 42 42 TRP H H 8.544 0.030 1 392 42 42 TRP HA H 4.243 0.030 1 393 42 42 TRP HB2 H 3.413 0.030 2 394 42 42 TRP HB3 H 3.055 0.030 2 395 42 42 TRP HD1 H 7.397 0.030 1 396 42 42 TRP HE1 H 10.232 0.030 1 397 42 42 TRP HE3 H 5.860 0.030 1 398 42 42 TRP HH2 H 6.974 0.030 1 399 42 42 TRP HZ2 H 7.329 0.030 1 400 42 42 TRP HZ3 H 6.750 0.030 1 401 42 42 TRP C C 178.240 0.300 1 402 42 42 TRP CA C 62.099 0.300 1 403 42 42 TRP CB C 29.326 0.300 1 404 42 42 TRP CD1 C 124.106 0.300 1 405 42 42 TRP CE3 C 120.641 0.300 1 406 42 42 TRP CH2 C 126.609 0.300 1 407 42 42 TRP CZ2 C 114.346 0.300 1 408 42 42 TRP CZ3 C 122.719 0.300 1 409 42 42 TRP N N 119.361 0.300 1 410 42 42 TRP NE1 N 128.034 0.300 1 411 43 43 VAL H H 8.632 0.030 1 412 43 43 VAL HA H 3.802 0.030 1 413 43 43 VAL HB H 2.403 0.030 1 414 43 43 VAL HG1 H 1.194 0.030 1 415 43 43 VAL HG2 H 1.248 0.030 1 416 43 43 VAL C C 178.231 0.300 1 417 43 43 VAL CA C 67.512 0.300 1 418 43 43 VAL CB C 31.958 0.300 1 419 43 43 VAL CG1 C 21.938 0.300 2 420 43 43 VAL CG2 C 24.508 0.300 2 421 43 43 VAL N N 116.702 0.300 1 422 44 44 ARG H H 8.122 0.030 1 423 44 44 ARG HA H 4.099 0.030 1 424 44 44 ARG HB2 H 2.121 0.030 2 425 44 44 ARG HB3 H 1.988 0.030 2 426 44 44 ARG HD2 H 3.173 0.030 2 427 44 44 ARG HD3 H 3.371 0.030 2 428 44 44 ARG HG2 H 1.585 0.030 2 429 44 44 ARG HG3 H 1.748 0.030 2 430 44 44 ARG C C 179.079 0.300 1 431 44 44 ARG CA C 59.447 0.300 1 432 44 44 ARG CB C 30.556 0.300 1 433 44 44 ARG CD C 43.479 0.300 1 434 44 44 ARG CG C 27.489 0.300 1 435 44 44 ARG N N 120.539 0.300 1 436 45 45 LEU H H 7.820 0.030 1 437 45 45 LEU HA H 3.932 0.030 1 438 45 45 LEU HB2 H 1.429 0.030 2 439 45 45 LEU HB3 H 1.766 0.030 2 440 45 45 LEU HD1 H 0.889 0.030 1 441 45 45 LEU HD2 H 0.898 0.030 1 442 45 45 LEU HG H 1.715 0.030 1 443 45 45 LEU C C 177.427 0.300 1 444 45 45 LEU CA C 56.978 0.300 1 445 45 45 LEU CB C 42.067 0.300 1 446 45 45 LEU CD1 C 25.864 0.300 2 447 45 45 LEU CD2 C 26.110 0.300 2 448 45 45 LEU CG C 27.926 0.300 1 449 45 45 LEU N N 119.192 0.300 1 450 46 46 VAL H H 7.658 0.030 1 451 46 46 VAL HA H 3.358 0.030 1 452 46 46 VAL HB H 2.252 0.030 1 453 46 46 VAL HG1 H 1.058 0.030 1 454 46 46 VAL HG2 H 0.741 0.030 1 455 46 46 VAL C C 175.728 0.300 1 456 46 46 VAL CA C 63.630 0.300 1 457 46 46 VAL CB C 31.973 0.300 1 458 46 46 VAL CG1 C 22.573 0.300 2 459 46 46 VAL CG2 C 21.652 0.300 2 460 46 46 VAL N N 114.560 0.300 1 461 47 47 ARG H H 7.330 0.030 1 462 47 47 ARG HA H 3.808 0.030 1 463 47 47 ARG HB2 H 1.695 0.030 2 464 47 47 ARG HB3 H 1.822 0.030 2 465 47 47 ARG HD2 H 2.809 0.030 2 466 47 47 ARG HD3 H 2.922 0.030 2 467 47 47 ARG HG2 H 1.448 0.030 1 468 47 47 ARG HG3 H 1.448 0.030 1 469 47 47 ARG C C 175.184 0.300 1 470 47 47 ARG CA C 57.471 0.300 1 471 47 47 ARG CB C 28.009 0.300 1 472 47 47 ARG CD C 43.721 0.300 1 473 47 47 ARG CG C 27.346 0.300 1 474 47 47 ARG N N 114.203 0.300 1 475 48 48 ARG H H 8.148 0.030 1 476 48 48 ARG HA H 4.525 0.030 1 477 48 48 ARG HB2 H 1.778 0.030 2 478 48 48 ARG HB3 H 1.314 0.030 2 479 48 48 ARG HD2 H 3.012 0.030 2 480 48 48 ARG HD3 H 2.631 0.030 2 481 48 48 ARG HG2 H 1.512 0.030 1 482 48 48 ARG HG3 H 1.512 0.030 1 483 48 48 ARG C C 175.866 0.300 1 484 48 48 ARG CA C 54.828 0.300 1 485 48 48 ARG CB C 32.957 0.300 1 486 48 48 ARG CD C 43.361 0.300 1 487 48 48 ARG CG C 26.874 0.300 1 488 48 48 ARG N N 118.745 0.300 1 489 49 49 LYS HA H 4.206 0.030 1 490 49 49 LYS HB2 H 1.758 0.030 1 491 49 49 LYS HB3 H 1.758 0.030 1 492 49 49 LYS HD2 H 1.678 0.030 1 493 49 49 LYS HD3 H 1.678 0.030 1 494 49 49 LYS HE2 H 2.995 0.030 1 495 49 49 LYS HE3 H 2.995 0.030 1 496 49 49 LYS HG2 H 1.401 0.030 2 497 49 49 LYS HG3 H 1.463 0.030 2 498 49 49 LYS CA C 56.694 0.300 1 499 49 49 LYS CB C 33.066 0.300 1 500 49 49 LYS CD C 29.203 0.300 1 501 49 49 LYS CE C 42.067 0.300 1 502 49 49 LYS CG C 24.893 0.300 1 503 50 50 ASN HA H 4.385 0.030 1 504 50 50 ASN HB2 H 2.969 0.030 2 505 50 50 ASN HB3 H 2.860 0.030 2 506 50 50 ASN HD21 H 6.955 0.030 2 507 50 50 ASN HD22 H 7.656 0.030 2 508 50 50 ASN C C 173.737 0.300 1 509 50 50 ASN CA C 54.054 0.300 1 510 50 50 ASN CB C 37.470 0.300 1 511 50 50 ASN ND2 N 113.287 0.300 1 512 51 51 PHE H H 7.746 0.030 1 513 51 51 PHE HA H 4.619 0.030 1 514 51 51 PHE HB2 H 2.803 0.030 2 515 51 51 PHE HB3 H 2.882 0.030 2 516 51 51 PHE HD1 H 7.219 0.030 1 517 51 51 PHE HD2 H 7.219 0.030 1 518 51 51 PHE HE1 H 7.092 0.030 1 519 51 51 PHE HE2 H 7.092 0.030 1 520 51 51 PHE HZ H 6.818 0.030 1 521 51 51 PHE C C 173.903 0.300 1 522 51 51 PHE CA C 57.331 0.300 1 523 51 51 PHE CB C 41.175 0.300 1 524 51 51 PHE CD1 C 131.968 0.300 1 525 51 51 PHE CD2 C 131.968 0.300 1 526 51 51 PHE CE1 C 130.424 0.300 1 527 51 51 PHE CE2 C 130.424 0.300 1 528 51 51 PHE CZ C 128.830 0.300 1 529 51 51 PHE N N 119.250 0.300 1 530 52 52 VAL H H 8.045 0.030 1 531 52 52 VAL HA H 4.058 0.030 1 532 52 52 VAL HB H 1.771 0.030 1 533 52 52 VAL HG1 H 0.736 0.030 1 534 52 52 VAL HG2 H 0.779 0.030 1 535 52 52 VAL C C 173.032 0.300 1 536 52 52 VAL CA C 58.525 0.300 1 537 52 52 VAL CB C 33.888 0.300 1 538 52 52 VAL CG1 C 20.574 0.300 2 539 52 52 VAL CG2 C 20.255 0.300 2 540 52 52 VAL N N 128.977 0.300 1 541 53 53 PRO HA H 3.739 0.030 1 542 53 53 PRO HB2 H 1.163 0.030 2 543 53 53 PRO HB3 H 1.453 0.030 2 544 53 53 PRO HD2 H 3.502 0.030 2 545 53 53 PRO HD3 H 2.822 0.030 2 546 53 53 PRO HG2 H 1.583 0.030 2 547 53 53 PRO HG3 H 1.144 0.030 2 548 53 53 PRO C C 176.098 0.300 1 549 53 53 PRO CA C 62.063 0.300 1 550 53 53 PRO CB C 31.284 0.300 1 551 53 53 PRO CD C 50.113 0.300 1 552 53 53 PRO CG C 27.072 0.300 1 553 54 54 GLY H H 8.318 0.030 1 554 54 54 GLY HA2 H 4.307 0.030 2 555 54 54 GLY HA3 H 3.745 0.030 2 556 54 54 GLY C C 174.686 0.300 1 557 54 54 GLY CA C 44.120 0.300 1 558 54 54 GLY N N 109.964 0.300 1 559 55 55 LYS HA H 3.933 0.030 1 560 55 55 LYS HB2 H 1.442 0.030 2 561 55 55 LYS HB3 H 1.587 0.030 2 562 55 55 LYS HD2 H 1.571 0.030 1 563 55 55 LYS HD3 H 1.571 0.030 1 564 55 55 LYS HE2 H 2.912 0.030 1 565 55 55 LYS HE3 H 2.912 0.030 1 566 55 55 LYS HG2 H 1.097 0.030 1 567 55 55 LYS HG3 H 1.097 0.030 1 568 55 55 LYS C C 176.889 0.300 1 569 55 55 LYS CA C 58.661 0.300 1 570 55 55 LYS CB C 32.779 0.300 1 571 55 55 LYS CD C 29.233 0.300 1 572 55 55 LYS CE C 41.915 0.300 1 573 55 55 LYS CG C 24.564 0.300 1 574 56 56 HIS H H 8.456 0.030 1 575 56 56 HIS HA H 4.774 0.030 1 576 56 56 HIS HB2 H 2.986 0.030 2 577 56 56 HIS HB3 H 3.338 0.030 2 578 56 56 HIS HD2 H 7.010 0.030 1 579 56 56 HIS HE1 H 7.734 0.030 1 580 56 56 HIS C C 174.644 0.300 1 581 56 56 HIS CA C 54.843 0.300 1 582 56 56 HIS CB C 30.748 0.300 1 583 56 56 HIS CD2 C 119.683 0.300 1 584 56 56 HIS CE1 C 138.596 0.300 1 585 56 56 HIS N N 116.305 0.300 1 586 57 57 THR H H 7.126 0.030 1 587 57 57 THR HA H 4.515 0.030 1 588 57 57 THR HB H 3.740 0.030 1 589 57 57 THR HG2 H 1.244 0.030 1 590 57 57 THR C C 173.395 0.300 1 591 57 57 THR CA C 62.657 0.300 1 592 57 57 THR CB C 69.305 0.300 1 593 57 57 THR CG2 C 23.272 0.300 1 594 57 57 THR N N 116.616 0.300 1 595 58 58 PHE H H 9.281 0.030 1 596 58 58 PHE HA H 5.760 0.030 1 597 58 58 PHE HB2 H 3.122 0.030 1 598 58 58 PHE HB3 H 3.122 0.030 1 599 58 58 PHE HD1 H 7.191 0.030 1 600 58 58 PHE HD2 H 7.191 0.030 1 601 58 58 PHE HE1 H 7.020 0.030 1 602 58 58 PHE HE2 H 7.020 0.030 1 603 58 58 PHE HZ H 6.945 0.030 1 604 58 58 PHE C C 174.605 0.300 1 605 58 58 PHE CA C 56.731 0.300 1 606 58 58 PHE CB C 44.408 0.300 1 607 58 58 PHE CD1 C 132.309 0.300 1 608 58 58 PHE CD2 C 132.309 0.300 1 609 58 58 PHE CE1 C 130.735 0.300 1 610 58 58 PHE CE2 C 130.735 0.300 1 611 58 58 PHE CZ C 129.340 0.300 1 612 58 58 PHE N N 123.547 0.300 1 613 59 59 LEU H H 9.591 0.030 1 614 59 59 LEU HA H 5.956 0.030 1 615 59 59 LEU HB2 H 1.834 0.030 1 616 59 59 LEU HB3 H 1.834 0.030 1 617 59 59 LEU HD1 H 0.547 0.030 1 618 59 59 LEU HD2 H 0.896 0.030 1 619 59 59 LEU HG H 1.966 0.030 1 620 59 59 LEU C C 177.129 0.300 1 621 59 59 LEU CA C 53.225 0.300 1 622 59 59 LEU CB C 46.549 0.300 1 623 59 59 LEU CD1 C 27.372 0.300 2 624 59 59 LEU CD2 C 26.111 0.300 2 625 59 59 LEU CG C 27.262 0.300 1 626 59 59 LEU N N 119.333 0.300 1 627 60 60 CYS H H 10.340 0.030 1 628 60 60 CYS HA H 5.384 0.030 1 629 60 60 CYS HB2 H 2.717 0.030 2 630 60 60 CYS HB3 H 3.025 0.030 2 631 60 60 CYS C C 176.014 0.300 1 632 60 60 CYS CA C 58.461 0.300 1 633 60 60 CYS CB C 31.554 0.300 1 634 60 60 CYS N N 127.600 0.300 1 635 61 61 SER H H 8.493 0.030 1 636 61 61 SER HA H 4.365 0.030 1 637 61 61 SER HB2 H 4.500 0.030 2 638 61 61 SER HB3 H 4.198 0.030 2 639 61 61 SER C C 176.375 0.300 1 640 61 61 SER CA C 61.422 0.300 1 641 61 61 SER CB C 63.044 0.300 1 642 61 61 SER N N 110.315 0.300 1 643 62 62 LYS H H 8.399 0.030 1 644 62 62 LYS HA H 3.954 0.030 1 645 62 62 LYS HB2 H 1.349 0.030 2 646 62 62 LYS HB3 H 1.090 0.030 2 647 62 62 LYS HD2 H 1.421 0.030 2 648 62 62 LYS HD3 H 1.353 0.030 2 649 62 62 LYS HE2 H 2.641 0.030 2 650 62 62 LYS HE3 H 2.767 0.030 2 651 62 62 LYS HG2 H 1.200 0.030 2 652 62 62 LYS HG3 H 1.419 0.030 2 653 62 62 LYS C C 176.773 0.300 1 654 62 62 LYS CA C 58.706 0.300 1 655 62 62 LYS CB C 32.132 0.300 1 656 62 62 LYS CD C 29.353 0.300 1 657 62 62 LYS CE C 41.613 0.300 1 658 62 62 LYS CG C 25.410 0.300 1 659 62 62 LYS N N 121.906 0.300 1 660 63 63 HIS H H 6.535 0.030 1 661 63 63 HIS HA H 4.846 0.030 1 662 63 63 HIS HB2 H 1.872 0.030 2 663 63 63 HIS HB3 H 2.439 0.030 2 664 63 63 HIS HD2 H 7.894 0.030 1 665 63 63 HIS HE1 H 7.902 0.030 1 666 63 63 HIS C C 172.910 0.300 1 667 63 63 HIS CA C 54.897 0.300 1 668 63 63 HIS CB C 28.439 0.300 1 669 63 63 HIS CD2 C 131.604 0.300 1 670 63 63 HIS CE1 C 139.125 0.300 1 671 63 63 HIS N N 110.399 0.300 1 672 64 64 PHE H H 7.410 0.030 1 673 64 64 PHE HA H 4.826 0.030 1 674 64 64 PHE HB2 H 2.672 0.030 2 675 64 64 PHE HB3 H 2.725 0.030 2 676 64 64 PHE HD1 H 6.981 0.030 1 677 64 64 PHE HD2 H 6.981 0.030 1 678 64 64 PHE HE1 H 6.451 0.030 1 679 64 64 PHE HE2 H 6.451 0.030 1 680 64 64 PHE HZ H 5.997 0.030 1 681 64 64 PHE C C 174.969 0.300 1 682 64 64 PHE CA C 55.990 0.300 1 683 64 64 PHE CB C 41.199 0.300 1 684 64 64 PHE CD1 C 132.045 0.300 1 685 64 64 PHE CD2 C 132.045 0.300 1 686 64 64 PHE CE1 C 130.444 0.300 1 687 64 64 PHE CE2 C 130.444 0.300 1 688 64 64 PHE CZ C 129.672 0.300 1 689 64 64 PHE N N 117.873 0.300 1 690 65 65 GLU H H 8.616 0.030 1 691 65 65 GLU HA H 4.216 0.030 1 692 65 65 GLU HB2 H 1.963 0.030 2 693 65 65 GLU HB3 H 2.363 0.030 2 694 65 65 GLU HG2 H 2.260 0.030 2 695 65 65 GLU HG3 H 2.345 0.030 2 696 65 65 GLU C C 177.442 0.300 1 697 65 65 GLU CA C 56.731 0.300 1 698 65 65 GLU CB C 30.517 0.300 1 699 65 65 GLU CG C 36.290 0.300 1 700 65 65 GLU N N 122.713 0.300 1 701 66 66 ALA H H 8.946 0.030 1 702 66 66 ALA HA H 4.230 0.030 1 703 66 66 ALA HB H 1.551 0.030 1 704 66 66 ALA C C 180.015 0.300 1 705 66 66 ALA CA C 55.824 0.300 1 706 66 66 ALA CB C 18.271 0.300 1 707 66 66 ALA N N 124.163 0.300 1 708 67 67 SER H H 8.083 0.030 1 709 67 67 SER HA H 4.391 0.030 1 710 67 67 SER HB2 H 3.944 0.030 2 711 67 67 SER HB3 H 4.119 0.030 2 712 67 67 SER C C 175.282 0.300 1 713 67 67 SER CA C 59.694 0.300 1 714 67 67 SER CB C 62.464 0.300 1 715 67 67 SER N N 109.889 0.300 1 716 68 68 CYS H H 8.098 0.030 1 717 68 68 CYS HA H 4.299 0.030 1 718 68 68 CYS HB2 H 2.612 0.030 2 719 68 68 CYS HB3 H 2.488 0.030 2 720 68 68 CYS C C 172.603 0.300 1 721 68 68 CYS CA C 60.829 0.300 1 722 68 68 CYS CB C 27.901 0.300 1 723 68 68 CYS N N 118.284 0.300 1 724 69 69 PHE H H 7.482 0.030 1 725 69 69 PHE HA H 4.941 0.030 1 726 69 69 PHE HB2 H 2.710 0.030 2 727 69 69 PHE HB3 H 2.894 0.030 2 728 69 69 PHE HD1 H 6.936 0.030 1 729 69 69 PHE HD2 H 6.936 0.030 1 730 69 69 PHE HE1 H 6.975 0.030 1 731 69 69 PHE HE2 H 6.975 0.030 1 732 69 69 PHE HZ H 6.874 0.030 1 733 69 69 PHE C C 174.805 0.300 1 734 69 69 PHE CA C 57.019 0.300 1 735 69 69 PHE CB C 41.171 0.300 1 736 69 69 PHE CD1 C 131.667 0.300 1 737 69 69 PHE CD2 C 131.667 0.300 1 738 69 69 PHE CE1 C 132.045 0.300 1 739 69 69 PHE CE2 C 132.045 0.300 1 740 69 69 PHE CZ C 129.370 0.300 1 741 69 69 PHE N N 115.091 0.300 1 742 70 70 ASP H H 9.236 0.030 1 743 70 70 ASP HA H 4.788 0.030 1 744 70 70 ASP HB2 H 2.439 0.030 2 745 70 70 ASP HB3 H 2.714 0.030 2 746 70 70 ASP C C 176.284 0.300 1 747 70 70 ASP CA C 53.263 0.300 1 748 70 70 ASP CB C 42.616 0.300 1 749 70 70 ASP N N 121.648 0.300 1 750 71 71 LEU H H 8.913 0.030 1 751 71 71 LEU HA H 4.783 0.030 1 752 71 71 LEU HB2 H 1.622 0.030 2 753 71 71 LEU HB3 H 1.770 0.030 2 754 71 71 LEU HD1 H 0.883 0.030 1 755 71 71 LEU HD2 H 0.812 0.030 1 756 71 71 LEU HG H 1.605 0.030 1 757 71 71 LEU C C 177.535 0.300 1 758 71 71 LEU CA C 54.481 0.300 1 759 71 71 LEU CB C 41.915 0.300 1 760 71 71 LEU CD1 C 24.967 0.300 2 761 71 71 LEU CD2 C 23.655 0.300 2 762 71 71 LEU CG C 27.283 0.300 1 763 71 71 LEU N N 126.646 0.300 1 764 72 72 THR H H 8.411 0.030 1 765 72 72 THR HA H 4.310 0.030 1 766 72 72 THR HB H 4.197 0.030 1 767 72 72 THR HG2 H 1.238 0.030 1 768 72 72 THR C C 175.508 0.300 1 769 72 72 THR CA C 62.068 0.300 1 770 72 72 THR CB C 70.056 0.300 1 771 72 72 THR CG2 C 21.403 0.300 1 772 72 72 THR N N 115.274 0.300 1 773 73 73 GLY H H 8.667 0.030 1 774 73 73 GLY HA2 H 4.027 0.030 1 775 73 73 GLY HA3 H 4.027 0.030 1 776 73 73 GLY C C 174.265 0.300 1 777 73 73 GLY CA C 45.524 0.300 1 778 73 73 GLY N N 113.328 0.300 1 779 74 74 GLN HA H 4.214 0.030 1 780 74 74 GLN HB2 H 2.047 0.030 2 781 74 74 GLN HB3 H 2.244 0.030 2 782 74 74 GLN HE21 H 6.862 0.030 2 783 74 74 GLN HE22 H 7.570 0.030 2 784 74 74 GLN HG2 H 2.402 0.030 1 785 74 74 GLN HG3 H 2.402 0.030 1 786 74 74 GLN C C 176.154 0.300 1 787 74 74 GLN CA C 56.911 0.300 1 788 74 74 GLN CB C 29.022 0.300 1 789 74 74 GLN CG C 34.267 0.300 1 790 74 74 GLN NE2 N 112.582 0.300 1 791 75 75 THR H H 7.810 0.030 1 792 75 75 THR HA H 4.484 0.030 1 793 75 75 THR HB H 4.165 0.030 1 794 75 75 THR HG2 H 1.203 0.030 1 795 75 75 THR C C 173.233 0.300 1 796 75 75 THR CA C 60.683 0.300 1 797 75 75 THR CB C 70.769 0.300 1 798 75 75 THR CG2 C 21.418 0.300 1 799 75 75 THR N N 112.540 0.300 1 800 76 76 ARG H H 8.598 0.030 1 801 76 76 ARG HA H 4.648 0.030 1 802 76 76 ARG HB2 H 1.677 0.030 1 803 76 76 ARG HB3 H 1.677 0.030 1 804 76 76 ARG HD2 H 2.683 0.030 2 805 76 76 ARG HD3 H 2.583 0.030 2 806 76 76 ARG HG2 H 1.427 0.030 1 807 76 76 ARG HG3 H 1.427 0.030 1 808 76 76 ARG C C 175.198 0.300 1 809 76 76 ARG CA C 56.484 0.300 1 810 76 76 ARG CB C 31.358 0.300 1 811 76 76 ARG CD C 43.296 0.300 1 812 76 76 ARG CG C 27.073 0.300 1 813 76 76 ARG N N 124.513 0.300 1 814 77 77 ARG H H 8.482 0.030 1 815 77 77 ARG HA H 4.916 0.030 1 816 77 77 ARG HB2 H 1.819 0.030 2 817 77 77 ARG HB3 H 1.950 0.030 2 818 77 77 ARG HD2 H 3.256 0.030 1 819 77 77 ARG HD3 H 3.256 0.030 1 820 77 77 ARG HG2 H 1.684 0.030 1 821 77 77 ARG HG3 H 1.684 0.030 1 822 77 77 ARG C C 174.962 0.300 1 823 77 77 ARG CA C 54.428 0.300 1 824 77 77 ARG CB C 33.695 0.300 1 825 77 77 ARG CD C 43.644 0.300 1 826 77 77 ARG CG C 26.936 0.300 1 827 77 77 ARG N N 123.581 0.300 1 828 78 78 LEU H H 8.780 0.030 1 829 78 78 LEU HA H 3.933 0.030 1 830 78 78 LEU HB2 H 0.958 0.030 2 831 78 78 LEU HB3 H 1.397 0.030 2 832 78 78 LEU HD1 H -0.335 0.030 1 833 78 78 LEU HD2 H -0.510 0.030 1 834 78 78 LEU HG H 0.992 0.030 1 835 78 78 LEU C C 177.788 0.300 1 836 78 78 LEU CA C 54.819 0.300 1 837 78 78 LEU CB C 42.717 0.300 1 838 78 78 LEU CD1 C 24.257 0.300 2 839 78 78 LEU CD2 C 24.288 0.300 2 840 78 78 LEU CG C 25.371 0.300 1 841 78 78 LEU N N 126.104 0.300 1 842 79 79 LYS H H 8.585 0.030 1 843 79 79 LYS HA H 4.149 0.030 1 844 79 79 LYS HB2 H 1.585 0.030 2 845 79 79 LYS HB3 H 2.020 0.030 2 846 79 79 LYS HD2 H 1.647 0.030 2 847 79 79 LYS HD3 H 1.693 0.030 2 848 79 79 LYS HE2 H 2.819 0.030 2 849 79 79 LYS HE3 H 2.926 0.030 2 850 79 79 LYS HG2 H 1.206 0.030 2 851 79 79 LYS HG3 H 1.438 0.030 2 852 79 79 LYS C C 178.419 0.300 1 853 79 79 LYS CA C 57.718 0.300 1 854 79 79 LYS CB C 34.055 0.300 1 855 79 79 LYS CD C 29.584 0.300 1 856 79 79 LYS CE C 42.308 0.300 1 857 79 79 LYS CG C 27.116 0.300 1 858 79 79 LYS N N 125.832 0.300 1 859 80 80 MET H H 8.739 0.030 1 860 80 80 MET HA H 4.254 0.030 1 861 80 80 MET HB2 H 2.126 0.030 1 862 80 80 MET HB3 H 2.126 0.030 1 863 80 80 MET HE H 2.142 0.030 1 864 80 80 MET HG2 H 2.708 0.030 2 865 80 80 MET HG3 H 2.654 0.030 2 866 80 80 MET C C 176.119 0.300 1 867 80 80 MET CA C 57.527 0.300 1 868 80 80 MET CB C 32.077 0.300 1 869 80 80 MET CE C 17.018 0.300 1 870 80 80 MET CG C 32.049 0.300 1 871 80 80 MET N N 119.350 0.300 1 872 81 81 ASP H H 8.169 0.030 1 873 81 81 ASP HA H 4.630 0.030 1 874 81 81 ASP HB2 H 2.574 0.030 2 875 81 81 ASP HB3 H 2.916 0.030 2 876 81 81 ASP C C 176.174 0.300 1 877 81 81 ASP CA C 52.213 0.300 1 878 81 81 ASP CB C 39.857 0.300 1 879 81 81 ASP N N 114.867 0.300 1 880 82 82 ALA H H 7.290 0.030 1 881 82 82 ALA HA H 4.370 0.030 1 882 82 82 ALA HB H 1.420 0.030 1 883 82 82 ALA C C 178.387 0.300 1 884 82 82 ALA CA C 53.721 0.300 1 885 82 82 ALA CB C 21.497 0.300 1 886 82 82 ALA N N 121.792 0.300 1 887 83 83 VAL H H 8.102 0.030 1 888 83 83 VAL HA H 4.560 0.030 1 889 83 83 VAL HB H 1.935 0.030 1 890 83 83 VAL HG1 H 1.056 0.030 1 891 83 83 VAL HG2 H 0.938 0.030 1 892 83 83 VAL C C 171.799 0.300 1 893 83 83 VAL CA C 58.104 0.300 1 894 83 83 VAL CB C 34.691 0.300 1 895 83 83 VAL CG1 C 21.930 0.300 2 896 83 83 VAL CG2 C 19.371 0.300 2 897 83 83 VAL N N 117.257 0.300 1 898 84 84 PRO HA H 3.355 0.030 1 899 84 84 PRO HB2 H 1.094 0.030 2 900 84 84 PRO HB3 H -0.033 0.030 2 901 84 84 PRO HD2 H 1.575 0.030 2 902 84 84 PRO HD3 H 2.912 0.030 2 903 84 84 PRO HG2 H 0.739 0.030 2 904 84 84 PRO HG3 H 1.841 0.030 2 905 84 84 PRO C C 174.485 0.300 1 906 84 84 PRO CA C 61.908 0.300 1 907 84 84 PRO CB C 30.927 0.300 1 908 84 84 PRO CD C 48.014 0.300 1 909 84 84 PRO CG C 25.624 0.300 1 910 85 85 THR H H 7.331 0.030 1 911 85 85 THR HA H 4.609 0.030 1 912 85 85 THR HB H 4.356 0.030 1 913 85 85 THR HG2 H 1.055 0.030 1 914 85 85 THR C C 174.682 0.300 1 915 85 85 THR CA C 60.803 0.300 1 916 85 85 THR CB C 71.280 0.300 1 917 85 85 THR CG2 C 22.544 0.300 1 918 85 85 THR N N 106.584 0.300 1 919 86 86 ILE H H 7.813 0.030 1 920 86 86 ILE HA H 4.139 0.030 1 921 86 86 ILE HB H 1.596 0.030 1 922 86 86 ILE HD1 H 0.572 0.030 1 923 86 86 ILE HG12 H 1.311 0.030 2 924 86 86 ILE HG13 H 0.738 0.030 2 925 86 86 ILE HG2 H 0.732 0.030 1 926 86 86 ILE C C 174.207 0.300 1 927 86 86 ILE CA C 61.669 0.300 1 928 86 86 ILE CB C 38.211 0.300 1 929 86 86 ILE CD1 C 13.348 0.300 1 930 86 86 ILE CG1 C 26.597 0.300 1 931 86 86 ILE CG2 C 17.963 0.300 1 932 86 86 ILE N N 125.522 0.300 1 933 87 87 PHE H H 8.498 0.030 1 934 87 87 PHE HA H 4.600 0.030 1 935 87 87 PHE HB2 H 3.007 0.030 2 936 87 87 PHE HB3 H 2.452 0.030 2 937 87 87 PHE HD1 H 7.012 0.030 1 938 87 87 PHE HD2 H 7.012 0.030 1 939 87 87 PHE HE1 H 6.721 0.030 1 940 87 87 PHE HE2 H 6.721 0.030 1 941 87 87 PHE HZ H 6.541 0.030 1 942 87 87 PHE C C 174.891 0.300 1 943 87 87 PHE CA C 56.898 0.300 1 944 87 87 PHE CB C 41.836 0.300 1 945 87 87 PHE CD1 C 132.302 0.300 1 946 87 87 PHE CD2 C 132.302 0.300 1 947 87 87 PHE CE1 C 130.209 0.300 1 948 87 87 PHE CE2 C 130.209 0.300 1 949 87 87 PHE CZ C 128.203 0.300 1 950 87 87 PHE N N 124.334 0.300 1 951 88 88 ASP H H 8.518 0.030 1 952 88 88 ASP HA H 4.530 0.030 1 953 88 88 ASP HB2 H 2.569 0.030 2 954 88 88 ASP HB3 H 2.691 0.030 2 955 88 88 ASP C C 175.830 0.300 1 956 88 88 ASP CA C 54.857 0.300 1 957 88 88 ASP CB C 41.174 0.300 1 958 88 88 ASP N N 121.587 0.300 1 959 89 89 PHE H H 7.972 0.030 1 960 89 89 PHE HA H 4.668 0.030 1 961 89 89 PHE HB2 H 3.100 0.030 2 962 89 89 PHE HB3 H 3.140 0.030 2 963 89 89 PHE HD1 H 7.190 0.030 1 964 89 89 PHE HD2 H 7.190 0.030 1 965 89 89 PHE HE1 H 7.198 0.030 1 966 89 89 PHE HE2 H 7.198 0.030 1 967 89 89 PHE HZ H 6.809 0.030 1 968 89 89 PHE C C 175.708 0.300 1 969 89 89 PHE CA C 57.003 0.300 1 970 89 89 PHE CB C 38.961 0.300 1 971 89 89 PHE CD1 C 132.191 0.300 1 972 89 89 PHE CD2 C 132.191 0.300 1 973 89 89 PHE CE1 C 131.552 0.300 1 974 89 89 PHE CE2 C 131.552 0.300 1 975 89 89 PHE CZ C 130.174 0.300 1 976 89 89 PHE N N 118.784 0.300 1 977 90 90 CYS H H 8.044 0.030 1 978 90 90 CYS HA H 4.524 0.030 1 979 90 90 CYS HB2 H 2.969 0.030 1 980 90 90 CYS HB3 H 2.969 0.030 1 981 90 90 CYS C C 174.645 0.300 1 982 90 90 CYS CA C 58.953 0.300 1 983 90 90 CYS CB C 28.110 0.300 1 984 90 90 CYS N N 120.706 0.300 1 985 91 91 THR HA H 4.294 0.030 1 986 91 91 THR HB H 4.203 0.030 1 987 91 91 THR HG2 H 1.187 0.030 1 988 91 91 THR CA C 62.163 0.300 1 989 91 91 THR CB C 69.605 0.300 1 990 91 91 THR CG2 C 21.472 0.300 1 991 92 92 HIS HA H 4.638 0.030 1 992 92 92 HIS HB2 H 3.035 0.030 2 993 92 92 HIS HB3 H 3.197 0.030 2 994 92 92 HIS HD2 H 7.029 0.030 1 995 92 92 HIS C C 175.121 0.300 1 996 92 92 HIS CA C 56.409 0.300 1 997 92 92 HIS CB C 30.769 0.300 1 998 92 92 HIS CD2 C 130.855 0.300 1 999 93 93 ILE H H 8.049 0.030 1 1000 93 93 ILE HA H 4.184 0.030 1 1001 93 93 ILE HB H 1.835 0.030 1 1002 93 93 ILE HD1 H 0.868 0.030 1 1003 93 93 ILE HG12 H 1.115 0.030 2 1004 93 93 ILE HG13 H 1.394 0.030 2 1005 93 93 ILE HG2 H 0.868 0.030 1 1006 93 93 ILE C C 176.003 0.300 1 1007 93 93 ILE CA C 60.945 0.300 1 1008 93 93 ILE CB C 38.682 0.300 1 1009 93 93 ILE CD1 C 12.957 0.300 1 1010 93 93 ILE CG1 C 27.043 0.300 1 1011 93 93 ILE CG2 C 17.428 0.300 1 1012 93 93 ILE N N 122.820 0.300 1 1013 94 94 SER H H 8.391 0.030 1 1014 94 94 SER HA H 4.505 0.030 1 1015 94 94 SER HB2 H 3.850 0.030 1 1016 94 94 SER HB3 H 3.850 0.030 1 1017 94 94 SER C C 174.436 0.300 1 1018 94 94 SER CA C 58.221 0.300 1 1019 94 94 SER CB C 63.907 0.300 1 1020 94 94 SER N N 120.005 0.300 1 1021 95 95 GLY H H 8.223 0.030 1 1022 95 95 GLY HA2 H 4.082 0.030 2 1023 95 95 GLY HA3 H 4.160 0.030 2 1024 95 95 GLY C C 171.690 0.300 1 1025 95 95 GLY CA C 44.677 0.300 1 1026 95 95 GLY N N 110.825 0.300 1 1027 96 96 PRO HA H 4.471 0.030 1 1028 96 96 PRO HB2 H 1.981 0.030 1 1029 96 96 PRO HB3 H 1.981 0.030 1 1030 96 96 PRO HD2 H 3.629 0.030 1 1031 96 96 PRO HD3 H 3.629 0.030 1 1032 96 96 PRO HG2 H 2.016 0.030 1 1033 96 96 PRO HG3 H 2.016 0.030 1 1034 96 96 PRO CA C 63.236 0.300 1 1035 96 96 PRO CB C 32.198 0.300 1 1036 96 96 PRO CD C 49.786 0.300 1 1037 96 96 PRO CG C 27.072 0.300 1 stop_ save_