data_11340 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the RING domain of the human TNF receptor-associated factor 6 protein ; _BMRB_accession_number 11340 _BMRB_flat_file_name bmr11340.str _Entry_type original _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 Sato M. . . 3 Koshiba S. . . 4 Watanabe S. . . 5 Harada T. . . 6 Kigawa T. . . 7 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" 500 "13C chemical shifts" 373 "15N chemical shifts" 80 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 RING domain of the human TNF receptor-associated factor 6 protein ; _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 Sato M. . . 3 Koshiba S. . . 4 Watanabe S. . . 5 Harada T. . . 6 Kigawa T. . . 7 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 'TNF receptor-associated factor 6' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RING domain' $entity_1 'ZINC ION no.1' $ZN 'ZINC ION no.2' $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 'RING domain' _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; GSSGSSGMEEIQGYDVEFDP PLESKYECPICLMALREAVQ TPCGHRFCKACIIKSIRDAG HKCPVDNEILLENQLFPDNF AKREIL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 MET 9 GLU 10 GLU 11 ILE 12 GLN 13 GLY 14 TYR 15 ASP 16 VAL 17 GLU 18 PHE 19 ASP 20 PRO 21 PRO 22 LEU 23 GLU 24 SER 25 LYS 26 TYR 27 GLU 28 CYS 29 PRO 30 ILE 31 CYS 32 LEU 33 MET 34 ALA 35 LEU 36 ARG 37 GLU 38 ALA 39 VAL 40 GLN 41 THR 42 PRO 43 CYS 44 GLY 45 HIS 46 ARG 47 PHE 48 CYS 49 LYS 50 ALA 51 CYS 52 ILE 53 ILE 54 LYS 55 SER 56 ILE 57 ARG 58 ASP 59 ALA 60 GLY 61 HIS 62 LYS 63 CYS 64 PRO 65 VAL 66 ASP 67 ASN 68 GLU 69 ILE 70 LEU 71 LEU 72 GLU 73 ASN 74 GLN 75 LEU 76 PHE 77 PRO 78 ASP 79 ASN 80 PHE 81 ALA 82 LYS 83 ARG 84 GLU 85 ILE 86 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 15014 hTRAF6 72.09 63 98.39 98.39 3.99e-36 PDB 2ECI "Solution Structure Of The Ring Domain Of The Human Tnf Receptor-Associated Factor 6 Protein" 100.00 86 100.00 100.00 1.06e-55 PDB 2JMD "Solution Structure Of The Ring Domain Of Human Traf6" 72.09 63 98.39 98.39 3.99e-36 PDB 3HCS "Crystal Structure Of The N-Terminal Domain Of Traf6" 91.86 170 100.00 100.00 2.23e-49 PDB 3HCT "Crystal Structure Of Traf6 In Complex With Ubc13 In The P1 Space Group" 91.86 118 100.00 100.00 2.68e-50 PDB 3HCU "Crystal Structure Of Traf6 In Complex With Ubc13 In The C2 Space Group" 91.86 118 100.00 100.00 2.68e-50 GB AAI02523 "TNF receptor-associated factor 6 [Bos taurus]" 96.51 542 97.59 97.59 3.57e-48 GB ABC47877 "TNF receptor-associated factor 6 [Bos taurus]" 96.51 542 97.59 97.59 3.57e-48 GB ABD72516 "TNF receptor-associated factor 6 [Bos taurus]" 96.51 542 97.59 97.59 3.57e-48 GB ABF06558 "TNF receptor-associated factor 6 [Bos taurus]" 96.51 542 97.59 97.59 4.25e-48 GB AFG21868 "traf6, partial [Capra hircus]" 83.72 270 100.00 100.00 4.09e-43 REF NP_001029833 "TNF receptor-associated factor 6 [Bos taurus]" 96.51 542 97.59 97.59 3.57e-48 REF XP_004016459 "PREDICTED: TNF receptor-associated factor 6 [Ovis aries]" 96.51 542 97.59 97.59 4.12e-48 REF XP_004264064 "PREDICTED: TNF receptor-associated factor 6 [Orcinus orca]" 96.51 561 97.59 97.59 4.50e-48 REF XP_004330939 "PREDICTED: TNF receptor-associated factor 6-like [Tursiops truncatus]" 96.51 228 97.59 97.59 1.12e-50 REF XP_004627096 "PREDICTED: TNF receptor-associated factor 6 [Octodon degus]" 91.86 543 100.00 100.00 4.93e-47 SP Q3ZCC3 "RecName: Full=TNF receptor-associated factor 6; AltName: Full=E3 ubiquitin-protein ligase TRAF6" 96.51 542 97.59 97.59 3.57e-48 TPG DAA21840 "TPA: TNF receptor-associated factor 6 [Bos taurus]" 96.51 542 97.59 97.59 3.57e-48 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:52:42 2009 ; 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 P060613-08 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.08mM RING 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 1.08 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 0.9820 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_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-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 13C-separated NOESY' '3D 15N-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 'RING 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 5 5 SER HA H 4.526 0.030 1 2 5 5 SER HB2 H 3.883 0.030 1 3 5 5 SER HB3 H 3.883 0.030 1 4 5 5 SER C C 174.878 0.300 1 5 5 5 SER CA C 58.323 0.300 1 6 5 5 SER CB C 63.735 0.300 1 7 6 6 SER H H 8.525 0.030 1 8 6 6 SER HA H 4.480 0.030 1 9 6 6 SER HB2 H 3.906 0.030 1 10 6 6 SER HB3 H 3.906 0.030 1 11 6 6 SER C C 175.129 0.300 1 12 6 6 SER CA C 58.735 0.300 1 13 6 6 SER CB C 63.686 0.300 1 14 6 6 SER N N 118.018 0.300 1 15 7 7 GLY H H 8.500 0.030 1 16 7 7 GLY HA2 H 3.984 0.030 1 17 7 7 GLY HA3 H 3.984 0.030 1 18 7 7 GLY C C 174.313 0.300 1 19 7 7 GLY CA C 45.510 0.300 1 20 7 7 GLY N N 110.994 0.300 1 21 8 8 MET H H 8.193 0.030 1 22 8 8 MET HA H 4.483 0.030 1 23 8 8 MET HB2 H 2.098 0.030 2 24 8 8 MET HB3 H 1.963 0.030 2 25 8 8 MET HE H 2.080 0.030 1 26 8 8 MET HG2 H 2.081 0.030 1 27 8 8 MET HG3 H 2.081 0.030 1 28 8 8 MET C C 176.318 0.300 1 29 8 8 MET CA C 55.472 0.300 1 30 8 8 MET CB C 32.888 0.300 1 31 8 8 MET CE C 16.980 0.300 1 32 8 8 MET CG C 31.890 0.300 1 33 8 8 MET N N 119.618 0.300 1 34 9 9 GLU H H 8.550 0.030 1 35 9 9 GLU HA H 4.220 0.030 1 36 9 9 GLU HB2 H 1.932 0.030 2 37 9 9 GLU HB3 H 2.023 0.030 2 38 9 9 GLU HG2 H 2.206 0.030 1 39 9 9 GLU HG3 H 2.206 0.030 1 40 9 9 GLU C C 176.497 0.300 1 41 9 9 GLU CA C 57.030 0.300 1 42 9 9 GLU CB C 30.100 0.300 1 43 9 9 GLU CG C 36.295 0.300 1 44 9 9 GLU N N 121.691 0.300 1 45 10 10 GLU H H 8.400 0.030 1 46 10 10 GLU HA H 4.272 0.030 1 47 10 10 GLU HB2 H 1.904 0.030 1 48 10 10 GLU HB3 H 1.904 0.030 1 49 10 10 GLU HG2 H 2.181 0.030 2 50 10 10 GLU HG3 H 2.259 0.030 2 51 10 10 GLU C C 176.375 0.300 1 52 10 10 GLU CA C 56.536 0.300 1 53 10 10 GLU CB C 30.301 0.300 1 54 10 10 GLU CG C 36.293 0.300 1 55 10 10 GLU N N 121.831 0.300 1 56 11 11 ILE H H 8.174 0.030 1 57 11 11 ILE HA H 4.139 0.030 1 58 11 11 ILE HB H 1.847 0.030 1 59 11 11 ILE HD1 H 0.838 0.030 1 60 11 11 ILE HG12 H 1.158 0.030 2 61 11 11 ILE HG13 H 1.466 0.030 2 62 11 11 ILE HG2 H 0.872 0.030 1 63 11 11 ILE C C 176.235 0.300 1 64 11 11 ILE CA C 61.054 0.300 1 65 11 11 ILE CB C 38.626 0.300 1 66 11 11 ILE CD1 C 12.794 0.300 1 67 11 11 ILE CG1 C 27.079 0.300 1 68 11 11 ILE CG2 C 17.527 0.300 1 69 11 11 ILE N N 122.293 0.300 1 70 12 12 GLN H H 8.476 0.030 1 71 12 12 GLN HA H 4.305 0.030 1 72 12 12 GLN HB2 H 1.946 0.030 2 73 12 12 GLN HB3 H 2.035 0.030 2 74 12 12 GLN HE21 H 7.516 0.030 2 75 12 12 GLN HE22 H 6.837 0.030 2 76 12 12 GLN HG2 H 2.332 0.030 1 77 12 12 GLN HG3 H 2.332 0.030 1 78 12 12 GLN C C 176.208 0.300 1 79 12 12 GLN CA C 55.942 0.300 1 80 12 12 GLN CB C 29.432 0.300 1 81 12 12 GLN CG C 33.740 0.300 1 82 12 12 GLN N N 124.848 0.300 1 83 12 12 GLN NE2 N 112.619 0.300 1 84 13 13 GLY H H 8.385 0.030 1 85 13 13 GLY HA2 H 3.877 0.030 1 86 13 13 GLY HA3 H 3.877 0.030 1 87 13 13 GLY C C 173.601 0.300 1 88 13 13 GLY CA C 45.180 0.300 1 89 13 13 GLY N N 110.319 0.300 1 90 14 14 TYR H H 7.994 0.030 1 91 14 14 TYR HA H 4.577 0.030 1 92 14 14 TYR HB2 H 2.906 0.030 2 93 14 14 TYR HB3 H 3.059 0.030 2 94 14 14 TYR HD1 H 7.087 0.030 1 95 14 14 TYR HD2 H 7.087 0.030 1 96 14 14 TYR HE1 H 6.802 0.030 1 97 14 14 TYR HE2 H 6.802 0.030 1 98 14 14 TYR C C 175.300 0.300 1 99 14 14 TYR CA C 57.661 0.300 1 100 14 14 TYR CB C 39.024 0.300 1 101 14 14 TYR CD1 C 133.270 0.300 1 102 14 14 TYR CD2 C 133.270 0.300 1 103 14 14 TYR CE1 C 118.225 0.300 1 104 14 14 TYR CE2 C 118.225 0.300 1 105 14 14 TYR N N 119.632 0.300 1 106 15 15 ASP H H 8.392 0.030 1 107 15 15 ASP HA H 4.590 0.030 1 108 15 15 ASP HB2 H 2.536 0.030 2 109 15 15 ASP HB3 H 2.664 0.030 2 110 15 15 ASP C C 175.893 0.300 1 111 15 15 ASP CA C 54.136 0.300 1 112 15 15 ASP CB C 41.365 0.300 1 113 15 15 ASP N N 122.397 0.300 1 114 16 16 VAL H H 7.945 0.030 1 115 16 16 VAL HA H 4.054 0.030 1 116 16 16 VAL HB H 2.033 0.030 1 117 16 16 VAL HG1 H 0.861 0.030 1 118 16 16 VAL HG2 H 0.883 0.030 1 119 16 16 VAL C C 175.964 0.300 1 120 16 16 VAL CA C 62.248 0.300 1 121 16 16 VAL CB C 32.867 0.300 1 122 16 16 VAL CG1 C 21.314 0.300 2 123 16 16 VAL CG2 C 20.387 0.300 2 124 16 16 VAL N N 119.810 0.300 1 125 17 17 GLU H H 8.369 0.030 1 126 17 17 GLU HA H 4.202 0.030 1 127 17 17 GLU HB2 H 1.843 0.030 2 128 17 17 GLU HB3 H 1.904 0.030 2 129 17 17 GLU HG2 H 2.185 0.030 2 130 17 17 GLU HG3 H 2.068 0.030 2 131 17 17 GLU C C 175.929 0.300 1 132 17 17 GLU CA C 56.543 0.300 1 133 17 17 GLU CB C 30.323 0.300 1 134 17 17 GLU CG C 36.210 0.300 1 135 17 17 GLU N N 123.714 0.300 1 136 18 18 PHE H H 8.099 0.030 1 137 18 18 PHE HA H 4.608 0.030 1 138 18 18 PHE HB2 H 2.967 0.030 2 139 18 18 PHE HB3 H 3.109 0.030 2 140 18 18 PHE HD1 H 7.228 0.030 1 141 18 18 PHE HD2 H 7.228 0.030 1 142 18 18 PHE HE1 H 7.312 0.030 1 143 18 18 PHE HE2 H 7.312 0.030 1 144 18 18 PHE HZ H 7.250 0.030 1 145 18 18 PHE C C 174.835 0.300 1 146 18 18 PHE CA C 57.391 0.300 1 147 18 18 PHE CB C 40.064 0.300 1 148 18 18 PHE CD1 C 131.924 0.300 1 149 18 18 PHE CD2 C 131.924 0.300 1 150 18 18 PHE CE1 C 131.630 0.300 1 151 18 18 PHE CE2 C 131.630 0.300 1 152 18 18 PHE CZ C 129.735 0.300 1 153 18 18 PHE N N 121.046 0.300 1 154 19 19 ASP H H 8.303 0.030 1 155 19 19 ASP HA H 4.864 0.030 1 156 19 19 ASP HB2 H 2.400 0.030 2 157 19 19 ASP HB3 H 2.645 0.030 2 158 19 19 ASP C C 173.114 0.300 1 159 19 19 ASP CA C 52.316 0.300 1 160 19 19 ASP CB C 40.734 0.300 1 161 19 19 ASP N N 123.899 0.300 1 162 20 20 PRO HA H 4.555 0.030 1 163 20 20 PRO HB2 H 2.283 0.030 2 164 20 20 PRO HB3 H 1.870 0.030 2 165 20 20 PRO HD2 H 3.642 0.030 1 166 20 20 PRO HD3 H 3.642 0.030 1 167 20 20 PRO HG2 H 2.007 0.030 1 168 20 20 PRO HG3 H 2.007 0.030 1 169 20 20 PRO CA C 61.447 0.300 1 170 20 20 PRO CB C 30.897 0.300 1 171 20 20 PRO CD C 50.530 0.300 1 172 20 20 PRO CG C 27.448 0.300 1 173 21 21 PRO HA H 4.408 0.030 1 174 21 21 PRO HB2 H 1.907 0.030 2 175 21 21 PRO HB3 H 2.265 0.030 2 176 21 21 PRO HD2 H 3.640 0.030 2 177 21 21 PRO HD3 H 3.794 0.030 2 178 21 21 PRO HG2 H 2.017 0.030 1 179 21 21 PRO HG3 H 2.017 0.030 1 180 21 21 PRO C C 177.044 0.300 1 181 21 21 PRO CA C 62.723 0.300 1 182 21 21 PRO CB C 31.990 0.300 1 183 21 21 PRO CD C 50.454 0.300 1 184 21 21 PRO CG C 27.576 0.300 1 185 22 22 LEU H H 8.368 0.030 1 186 22 22 LEU HA H 4.260 0.030 1 187 22 22 LEU HB2 H 1.551 0.030 2 188 22 22 LEU HB3 H 1.618 0.030 2 189 22 22 LEU HD1 H 0.909 0.030 1 190 22 22 LEU HD2 H 0.861 0.030 1 191 22 22 LEU HG H 1.644 0.030 1 192 22 22 LEU C C 177.689 0.300 1 193 22 22 LEU CA C 55.489 0.300 1 194 22 22 LEU CB C 42.467 0.300 1 195 22 22 LEU CD1 C 24.809 0.300 2 196 22 22 LEU CD2 C 23.793 0.300 2 197 22 22 LEU CG C 27.043 0.300 1 198 22 22 LEU N N 123.038 0.300 1 199 23 23 GLU H H 8.484 0.030 1 200 23 23 GLU HA H 4.256 0.030 1 201 23 23 GLU HB2 H 1.939 0.030 2 202 23 23 GLU HB3 H 2.031 0.030 2 203 23 23 GLU HG2 H 2.241 0.030 1 204 23 23 GLU HG3 H 2.241 0.030 1 205 23 23 GLU C C 176.523 0.300 1 206 23 23 GLU CA C 56.670 0.300 1 207 23 23 GLU CB C 30.367 0.300 1 208 23 23 GLU CG C 36.293 0.300 1 209 23 23 GLU N N 121.485 0.300 1 210 24 24 SER H H 8.299 0.030 1 211 24 24 SER HA H 4.341 0.030 1 212 24 24 SER HB2 H 3.814 0.030 2 213 24 24 SER HB3 H 3.774 0.030 2 214 24 24 SER C C 174.489 0.300 1 215 24 24 SER CA C 58.643 0.300 1 216 24 24 SER CB C 63.711 0.300 1 217 24 24 SER N N 117.101 0.300 1 218 25 25 LYS H H 8.168 0.030 1 219 25 25 LYS HA H 4.248 0.030 1 220 25 25 LYS HB2 H 1.639 0.030 2 221 25 25 LYS HB3 H 1.605 0.030 2 222 25 25 LYS HD2 H 1.569 0.030 1 223 25 25 LYS HD3 H 1.569 0.030 1 224 25 25 LYS HE2 H 2.877 0.030 1 225 25 25 LYS HE3 H 2.877 0.030 1 226 25 25 LYS HG2 H 1.194 0.030 1 227 25 25 LYS HG3 H 1.194 0.030 1 228 25 25 LYS C C 175.942 0.300 1 229 25 25 LYS CA C 56.289 0.300 1 230 25 25 LYS CB C 32.683 0.300 1 231 25 25 LYS CD C 28.932 0.300 1 232 25 25 LYS CE C 42.089 0.300 1 233 25 25 LYS CG C 24.619 0.300 1 234 25 25 LYS N N 122.447 0.300 1 235 26 26 TYR H H 8.160 0.030 1 236 26 26 TYR HA H 4.560 0.030 1 237 26 26 TYR HB2 H 2.769 0.030 2 238 26 26 TYR HB3 H 3.131 0.030 2 239 26 26 TYR HD1 H 7.067 0.030 1 240 26 26 TYR HD2 H 7.067 0.030 1 241 26 26 TYR HE1 H 6.767 0.030 1 242 26 26 TYR HE2 H 6.767 0.030 1 243 26 26 TYR C C 174.675 0.300 1 244 26 26 TYR CA C 57.486 0.300 1 245 26 26 TYR CB C 38.941 0.300 1 246 26 26 TYR CD1 C 133.247 0.300 1 247 26 26 TYR CD2 C 133.247 0.300 1 248 26 26 TYR CE1 C 118.197 0.300 1 249 26 26 TYR CE2 C 118.197 0.300 1 250 26 26 TYR N N 121.080 0.300 1 251 27 27 GLU H H 7.898 0.030 1 252 27 27 GLU HA H 4.413 0.030 1 253 27 27 GLU HB2 H 1.674 0.030 2 254 27 27 GLU HB3 H 1.601 0.030 2 255 27 27 GLU HG2 H 1.895 0.030 1 256 27 27 GLU HG3 H 1.895 0.030 1 257 27 27 GLU C C 175.028 0.300 1 258 27 27 GLU CA C 54.894 0.300 1 259 27 27 GLU CB C 32.551 0.300 1 260 27 27 GLU CG C 36.622 0.300 1 261 27 27 GLU N N 121.535 0.300 1 262 28 28 CYS H H 8.792 0.030 1 263 28 28 CYS HA H 4.677 0.030 1 264 28 28 CYS HB2 H 3.187 0.030 2 265 28 28 CYS HB3 H 3.770 0.030 2 266 28 28 CYS C C 176.288 0.300 1 267 28 28 CYS CA C 56.993 0.300 1 268 28 28 CYS CB C 33.812 0.300 1 269 28 28 CYS N N 128.731 0.300 1 270 29 29 PRO HA H 4.507 0.030 1 271 29 29 PRO HB2 H 1.805 0.030 2 272 29 29 PRO HB3 H 2.411 0.030 2 273 29 29 PRO HD2 H 4.037 0.030 2 274 29 29 PRO HD3 H 4.269 0.030 2 275 29 29 PRO HG2 H 1.636 0.030 2 276 29 29 PRO HG3 H 1.893 0.030 2 277 29 29 PRO C C 176.983 0.300 1 278 29 29 PRO CA C 64.208 0.300 1 279 29 29 PRO CB C 32.889 0.300 1 280 29 29 PRO CD C 52.065 0.300 1 281 29 29 PRO CG C 27.263 0.300 1 282 30 30 ILE H H 9.082 0.030 1 283 30 30 ILE HA H 4.068 0.030 1 284 30 30 ILE HB H 2.010 0.030 1 285 30 30 ILE HD1 H 0.541 0.030 1 286 30 30 ILE HG12 H 1.766 0.030 2 287 30 30 ILE HG13 H 1.051 0.030 2 288 30 30 ILE HG2 H 0.959 0.030 1 289 30 30 ILE C C 176.375 0.300 1 290 30 30 ILE CA C 64.245 0.300 1 291 30 30 ILE CB C 38.830 0.300 1 292 30 30 ILE CD1 C 14.561 0.300 1 293 30 30 ILE CG1 C 27.909 0.300 1 294 30 30 ILE CG2 C 16.632 0.300 1 295 30 30 ILE N N 119.000 0.300 1 296 31 31 CYS H H 8.233 0.030 1 297 31 31 CYS HA H 4.691 0.030 1 298 31 31 CYS HB2 H 3.135 0.030 1 299 31 31 CYS HB3 H 3.135 0.030 1 300 31 31 CYS C C 175.923 0.300 1 301 31 31 CYS CA C 59.154 0.300 1 302 31 31 CYS CB C 31.769 0.300 1 303 31 31 CYS N N 118.446 0.300 1 304 32 32 LEU H H 8.186 0.030 1 305 32 32 LEU HA H 4.118 0.030 1 306 32 32 LEU HB2 H 1.594 0.030 2 307 32 32 LEU HB3 H 2.088 0.030 2 308 32 32 LEU HD1 H 0.860 0.030 1 309 32 32 LEU HD2 H 0.795 0.030 1 310 32 32 LEU HG H 1.360 0.030 1 311 32 32 LEU C C 175.787 0.300 1 312 32 32 LEU CA C 56.435 0.300 1 313 32 32 LEU CB C 38.092 0.300 1 314 32 32 LEU CD1 C 25.496 0.300 2 315 32 32 LEU CD2 C 22.705 0.300 2 316 32 32 LEU CG C 27.124 0.300 1 317 32 32 LEU N N 118.617 0.300 1 318 33 33 MET H H 8.234 0.030 1 319 33 33 MET HA H 4.771 0.030 1 320 33 33 MET HB2 H 2.117 0.030 2 321 33 33 MET HB3 H 2.477 0.030 2 322 33 33 MET HE H 2.144 0.030 1 323 33 33 MET HG2 H 2.654 0.030 2 324 33 33 MET HG3 H 2.526 0.030 2 325 33 33 MET C C 174.839 0.300 1 326 33 33 MET CA C 53.721 0.300 1 327 33 33 MET CB C 35.738 0.300 1 328 33 33 MET CE C 17.251 0.300 1 329 33 33 MET CG C 32.549 0.300 1 330 33 33 MET N N 118.936 0.300 1 331 34 34 ALA H H 8.003 0.030 1 332 34 34 ALA HA H 4.312 0.030 1 333 34 34 ALA HB H 1.380 0.030 1 334 34 34 ALA C C 177.546 0.300 1 335 34 34 ALA CA C 52.792 0.300 1 336 34 34 ALA CB C 18.608 0.300 1 337 34 34 ALA N N 121.328 0.300 1 338 35 35 LEU H H 7.722 0.030 1 339 35 35 LEU HA H 4.418 0.030 1 340 35 35 LEU HB2 H 1.080 0.030 2 341 35 35 LEU HB3 H 1.707 0.030 2 342 35 35 LEU HD1 H 0.678 0.030 1 343 35 35 LEU HD2 H 0.841 0.030 1 344 35 35 LEU HG H 1.479 0.030 1 345 35 35 LEU C C 178.107 0.300 1 346 35 35 LEU CA C 56.128 0.300 1 347 35 35 LEU CB C 44.078 0.300 1 348 35 35 LEU CD1 C 26.581 0.300 2 349 35 35 LEU CD2 C 24.148 0.300 2 350 35 35 LEU CG C 27.517 0.300 1 351 35 35 LEU N N 119.136 0.300 1 352 36 36 ARG H H 8.652 0.030 1 353 36 36 ARG HA H 4.560 0.030 1 354 36 36 ARG HB2 H 1.867 0.030 2 355 36 36 ARG HB3 H 2.011 0.030 2 356 36 36 ARG HD2 H 3.331 0.030 2 357 36 36 ARG HD3 H 3.232 0.030 2 358 36 36 ARG HG2 H 1.669 0.030 2 359 36 36 ARG HG3 H 1.868 0.030 2 360 36 36 ARG C C 175.839 0.300 1 361 36 36 ARG CA C 55.186 0.300 1 362 36 36 ARG CB C 31.795 0.300 1 363 36 36 ARG CD C 43.602 0.300 1 364 36 36 ARG CG C 26.670 0.300 1 365 36 36 ARG N N 125.774 0.300 1 366 37 37 GLU H H 9.055 0.030 1 367 37 37 GLU HA H 3.844 0.030 1 368 37 37 GLU HB2 H 2.099 0.030 2 369 37 37 GLU HB3 H 2.279 0.030 2 370 37 37 GLU HG2 H 2.286 0.030 2 371 37 37 GLU HG3 H 2.227 0.030 2 372 37 37 GLU C C 174.688 0.300 1 373 37 37 GLU CA C 56.788 0.300 1 374 37 37 GLU CB C 27.905 0.300 1 375 37 37 GLU CG C 37.071 0.300 1 376 37 37 GLU N N 126.291 0.300 1 377 38 38 ALA H H 8.166 0.030 1 378 38 38 ALA HA H 4.430 0.030 1 379 38 38 ALA HB H 1.301 0.030 1 380 38 38 ALA C C 178.533 0.300 1 381 38 38 ALA CA C 52.998 0.300 1 382 38 38 ALA CB C 21.330 0.300 1 383 38 38 ALA N N 120.828 0.300 1 384 39 39 VAL H H 9.119 0.030 1 385 39 39 VAL HA H 4.791 0.030 1 386 39 39 VAL HB H 1.999 0.030 1 387 39 39 VAL HG1 H 0.969 0.030 1 388 39 39 VAL HG2 H 0.907 0.030 1 389 39 39 VAL C C 173.594 0.300 1 390 39 39 VAL CA C 59.296 0.300 1 391 39 39 VAL CB C 35.350 0.300 1 392 39 39 VAL CG1 C 20.608 0.300 2 393 39 39 VAL CG2 C 21.773 0.300 2 394 39 39 VAL N N 116.379 0.300 1 395 40 40 GLN H H 8.976 0.030 1 396 40 40 GLN HA H 5.548 0.030 1 397 40 40 GLN HB2 H 1.765 0.030 2 398 40 40 GLN HB3 H 1.865 0.030 2 399 40 40 GLN HE21 H 6.766 0.030 2 400 40 40 GLN HE22 H 7.536 0.030 2 401 40 40 GLN HG2 H 2.029 0.030 2 402 40 40 GLN HG3 H 2.452 0.030 2 403 40 40 GLN C C 175.525 0.300 1 404 40 40 GLN CA C 53.334 0.300 1 405 40 40 GLN CB C 32.305 0.300 1 406 40 40 GLN CG C 34.247 0.300 1 407 40 40 GLN N N 121.694 0.300 1 408 40 40 GLN NE2 N 111.504 0.300 1 409 41 41 THR H H 8.766 0.030 1 410 41 41 THR HA H 4.982 0.030 1 411 41 41 THR HB H 4.787 0.030 1 412 41 41 THR HG2 H 1.411 0.030 1 413 41 41 THR C C 176.083 0.300 1 414 41 41 THR CA C 59.864 0.300 1 415 41 41 THR CB C 67.371 0.300 1 416 41 41 THR CG2 C 23.959 0.300 1 417 41 41 THR N N 113.725 0.300 1 418 42 42 PRO HA H 4.456 0.030 1 419 42 42 PRO HB2 H 2.135 0.030 2 420 42 42 PRO HB3 H 2.523 0.030 2 421 42 42 PRO HD2 H 4.096 0.030 2 422 42 42 PRO HD3 H 3.982 0.030 2 423 42 42 PRO HG2 H 2.164 0.030 2 424 42 42 PRO HG3 H 2.311 0.030 2 425 42 42 PRO C C 176.653 0.300 1 426 42 42 PRO CA C 65.653 0.300 1 427 42 42 PRO CB C 31.695 0.300 1 428 42 42 PRO CD C 51.087 0.300 1 429 42 42 PRO CG C 28.582 0.300 1 430 43 43 CYS H H 7.439 0.030 1 431 43 43 CYS HA H 4.558 0.030 1 432 43 43 CYS HB2 H 2.880 0.030 2 433 43 43 CYS HB3 H 3.393 0.030 2 434 43 43 CYS C C 174.824 0.300 1 435 43 43 CYS CA C 56.799 0.300 1 436 43 43 CYS CB C 28.503 0.300 1 437 43 43 CYS N N 110.328 0.300 1 438 44 44 GLY H H 8.082 0.030 1 439 44 44 GLY HA2 H 3.960 0.030 2 440 44 44 GLY HA3 H 3.633 0.030 2 441 44 44 GLY C C 174.088 0.300 1 442 44 44 GLY CA C 45.610 0.300 1 443 44 44 GLY N N 110.113 0.300 1 444 45 45 HIS H H 7.694 0.030 1 445 45 45 HIS HA H 4.502 0.030 1 446 45 45 HIS HB2 H 2.623 0.030 2 447 45 45 HIS HB3 H 2.902 0.030 2 448 45 45 HIS HD2 H 7.228 0.030 1 449 45 45 HIS HE1 H 8.061 0.030 1 450 45 45 HIS C C 172.291 0.300 1 451 45 45 HIS CA C 59.477 0.300 1 452 45 45 HIS CB C 33.575 0.300 1 453 45 45 HIS CD2 C 118.314 0.300 1 454 45 45 HIS CE1 C 139.172 0.300 1 455 45 45 HIS N N 120.702 0.300 1 456 46 46 ARG H H 7.677 0.030 1 457 46 46 ARG HA H 5.477 0.030 1 458 46 46 ARG HB2 H 1.446 0.030 1 459 46 46 ARG HB3 H 1.446 0.030 1 460 46 46 ARG HD2 H 2.868 0.030 1 461 46 46 ARG HD3 H 2.868 0.030 1 462 46 46 ARG HG2 H 1.323 0.030 2 463 46 46 ARG HG3 H 1.446 0.030 2 464 46 46 ARG C C 174.327 0.300 1 465 46 46 ARG CA C 54.505 0.300 1 466 46 46 ARG CB C 33.656 0.300 1 467 46 46 ARG CD C 43.582 0.300 1 468 46 46 ARG CG C 27.666 0.300 1 469 46 46 ARG N N 118.860 0.300 1 470 47 47 PHE H H 8.392 0.030 1 471 47 47 PHE HA H 5.283 0.030 1 472 47 47 PHE HB2 H 2.258 0.030 2 473 47 47 PHE HB3 H 3.305 0.030 2 474 47 47 PHE HD1 H 7.098 0.030 1 475 47 47 PHE HD2 H 7.098 0.030 1 476 47 47 PHE HE1 H 7.234 0.030 1 477 47 47 PHE HE2 H 7.234 0.030 1 478 47 47 PHE HZ H 7.724 0.030 1 479 47 47 PHE C C 175.607 0.300 1 480 47 47 PHE CA C 55.335 0.300 1 481 47 47 PHE CB C 46.653 0.300 1 482 47 47 PHE CD1 C 132.492 0.300 1 483 47 47 PHE CD2 C 132.492 0.300 1 484 47 47 PHE CE1 C 130.378 0.300 1 485 47 47 PHE CE2 C 130.378 0.300 1 486 47 47 PHE CZ C 130.710 0.300 1 487 47 47 PHE N N 116.047 0.300 1 488 48 48 CYS H H 8.740 0.030 1 489 48 48 CYS HA H 4.335 0.030 1 490 48 48 CYS HB2 H 3.450 0.030 2 491 48 48 CYS HB3 H 3.691 0.030 2 492 48 48 CYS C C 179.162 0.300 1 493 48 48 CYS CA C 60.266 0.300 1 494 48 48 CYS CB C 31.308 0.300 1 495 48 48 CYS N N 124.671 0.300 1 496 49 49 LYS H H 8.281 0.030 1 497 49 49 LYS HA H 3.858 0.030 1 498 49 49 LYS HB2 H 1.878 0.030 2 499 49 49 LYS HB3 H 2.448 0.030 2 500 49 49 LYS HD2 H 1.643 0.030 1 501 49 49 LYS HD3 H 1.643 0.030 1 502 49 49 LYS HE2 H 2.830 0.030 1 503 49 49 LYS HE3 H 2.830 0.030 1 504 49 49 LYS HG2 H 1.207 0.030 2 505 49 49 LYS HG3 H 1.411 0.030 2 506 49 49 LYS C C 177.724 0.300 1 507 49 49 LYS CA C 61.352 0.300 1 508 49 49 LYS CB C 32.131 0.300 1 509 49 49 LYS CD C 29.708 0.300 1 510 49 49 LYS CE C 42.061 0.300 1 511 49 49 LYS CG C 25.315 0.300 1 512 49 49 LYS N N 126.548 0.300 1 513 50 50 ALA H H 8.944 0.030 1 514 50 50 ALA HA H 4.015 0.030 1 515 50 50 ALA HB H 1.458 0.030 1 516 50 50 ALA C C 181.259 0.300 1 517 50 50 ALA CA C 55.004 0.300 1 518 50 50 ALA CB C 18.554 0.300 1 519 50 50 ALA N N 115.611 0.300 1 520 51 51 CYS H H 7.006 0.030 1 521 51 51 CYS HA H 3.980 0.030 1 522 51 51 CYS HB2 H 3.094 0.030 2 523 51 51 CYS HB3 H 2.904 0.030 2 524 51 51 CYS C C 177.973 0.300 1 525 51 51 CYS CA C 63.730 0.300 1 526 51 51 CYS CB C 29.830 0.300 1 527 51 51 CYS N N 115.868 0.300 1 528 52 52 ILE H H 8.049 0.030 1 529 52 52 ILE HA H 3.992 0.030 1 530 52 52 ILE HB H 1.171 0.030 1 531 52 52 ILE HD1 H 0.042 0.030 1 532 52 52 ILE HG12 H 1.066 0.030 2 533 52 52 ILE HG13 H 0.784 0.030 2 534 52 52 ILE HG2 H 1.077 0.030 1 535 52 52 ILE C C 175.906 0.300 1 536 52 52 ILE CA C 59.337 0.300 1 537 52 52 ILE CB C 37.987 0.300 1 538 52 52 ILE CD1 C 12.973 0.300 1 539 52 52 ILE CG1 C 30.017 0.300 1 540 52 52 ILE CG2 C 20.613 0.300 1 541 52 52 ILE N N 118.742 0.300 1 542 53 53 ILE H H 7.997 0.030 1 543 53 53 ILE HA H 3.601 0.030 1 544 53 53 ILE HB H 1.816 0.030 1 545 53 53 ILE HD1 H 0.702 0.030 1 546 53 53 ILE HG12 H 1.111 0.030 2 547 53 53 ILE HG13 H 1.632 0.030 2 548 53 53 ILE HG2 H 0.800 0.030 1 549 53 53 ILE C C 177.933 0.300 1 550 53 53 ILE CA C 65.529 0.300 1 551 53 53 ILE CB C 36.674 0.300 1 552 53 53 ILE CD1 C 12.655 0.300 1 553 53 53 ILE CG1 C 29.687 0.300 1 554 53 53 ILE CG2 C 16.724 0.300 1 555 53 53 ILE N N 124.304 0.300 1 556 54 54 LYS H H 7.194 0.030 1 557 54 54 LYS HA H 3.903 0.030 1 558 54 54 LYS HB2 H 1.956 0.030 2 559 54 54 LYS HB3 H 1.821 0.030 2 560 54 54 LYS HD2 H 1.668 0.030 1 561 54 54 LYS HD3 H 1.668 0.030 1 562 54 54 LYS HE2 H 2.976 0.030 1 563 54 54 LYS HE3 H 2.976 0.030 1 564 54 54 LYS HG2 H 1.365 0.030 2 565 54 54 LYS HG3 H 1.466 0.030 2 566 54 54 LYS C C 177.472 0.300 1 567 54 54 LYS CA C 59.715 0.300 1 568 54 54 LYS CB C 32.088 0.300 1 569 54 54 LYS CD C 29.475 0.300 1 570 54 54 LYS CE C 42.225 0.300 1 571 54 54 LYS CG C 24.953 0.300 1 572 54 54 LYS N N 119.558 0.300 1 573 55 55 SER H H 7.722 0.030 1 574 55 55 SER HA H 4.100 0.030 1 575 55 55 SER HB2 H 3.719 0.030 2 576 55 55 SER HB3 H 4.056 0.030 2 577 55 55 SER C C 177.807 0.300 1 578 55 55 SER CA C 62.014 0.300 1 579 55 55 SER CB C 64.056 0.300 1 580 55 55 SER N N 112.707 0.300 1 581 56 56 ILE H H 8.478 0.030 1 582 56 56 ILE HA H 4.114 0.030 1 583 56 56 ILE HB H 1.732 0.030 1 584 56 56 ILE HD1 H 0.588 0.030 1 585 56 56 ILE HG12 H 0.841 0.030 2 586 56 56 ILE HG13 H 1.730 0.030 2 587 56 56 ILE HG2 H 0.533 0.030 1 588 56 56 ILE C C 178.707 0.300 1 589 56 56 ILE CA C 63.570 0.300 1 590 56 56 ILE CB C 38.060 0.300 1 591 56 56 ILE CD1 C 14.208 0.300 1 592 56 56 ILE CG1 C 28.929 0.300 1 593 56 56 ILE CG2 C 17.335 0.300 1 594 56 56 ILE N N 120.697 0.300 1 595 57 57 ARG H H 7.672 0.030 1 596 57 57 ARG HA H 3.968 0.030 1 597 57 57 ARG HB2 H 1.947 0.030 2 598 57 57 ARG HB3 H 1.859 0.030 2 599 57 57 ARG HD2 H 3.121 0.030 1 600 57 57 ARG HD3 H 3.121 0.030 1 601 57 57 ARG HG2 H 1.603 0.030 2 602 57 57 ARG HG3 H 1.805 0.030 2 603 57 57 ARG C C 178.184 0.300 1 604 57 57 ARG CA C 59.059 0.300 1 605 57 57 ARG CB C 30.255 0.300 1 606 57 57 ARG CD C 43.596 0.300 1 607 57 57 ARG CG C 27.214 0.300 1 608 57 57 ARG N N 119.289 0.300 1 609 58 58 ASP H H 8.455 0.030 1 610 58 58 ASP HA H 4.576 0.030 1 611 58 58 ASP HB2 H 2.687 0.030 2 612 58 58 ASP HB3 H 2.634 0.030 2 613 58 58 ASP C C 177.460 0.300 1 614 58 58 ASP CA C 56.214 0.300 1 615 58 58 ASP CB C 41.365 0.300 1 616 58 58 ASP N N 117.285 0.300 1 617 59 59 ALA H H 9.007 0.030 1 618 59 59 ALA HA H 4.589 0.030 1 619 59 59 ALA HB H 1.445 0.030 1 620 59 59 ALA C C 177.757 0.300 1 621 59 59 ALA CA C 52.271 0.300 1 622 59 59 ALA CB C 20.226 0.300 1 623 59 59 ALA N N 122.597 0.300 1 624 60 60 GLY H H 7.554 0.030 1 625 60 60 GLY HA2 H 3.803 0.030 2 626 60 60 GLY HA3 H 4.456 0.030 2 627 60 60 GLY C C 174.422 0.300 1 628 60 60 GLY CA C 44.084 0.300 1 629 60 60 GLY N N 106.705 0.300 1 630 61 61 HIS HA H 4.532 0.030 1 631 61 61 HIS HB2 H 3.552 0.030 2 632 61 61 HIS HB3 H 3.032 0.030 2 633 61 61 HIS HD2 H 7.106 0.030 1 634 61 61 HIS HE1 H 8.154 0.030 1 635 61 61 HIS C C 175.350 0.300 1 636 61 61 HIS CA C 56.398 0.300 1 637 61 61 HIS CB C 27.179 0.300 1 638 61 61 HIS CD2 C 119.496 0.300 1 639 61 61 HIS CE1 C 137.447 0.300 1 640 62 62 LYS H H 8.368 0.030 1 641 62 62 LYS HA H 5.200 0.030 1 642 62 62 LYS HB2 H 1.263 0.030 2 643 62 62 LYS HB3 H 1.521 0.030 2 644 62 62 LYS HD2 H 1.516 0.030 2 645 62 62 LYS HD3 H 1.454 0.030 2 646 62 62 LYS HE2 H 2.892 0.030 2 647 62 62 LYS HE3 H 2.820 0.030 2 648 62 62 LYS HG2 H 0.945 0.030 1 649 62 62 LYS HG3 H 0.945 0.030 1 650 62 62 LYS C C 174.143 0.300 1 651 62 62 LYS CA C 54.077 0.300 1 652 62 62 LYS CB C 35.597 0.300 1 653 62 62 LYS CD C 29.687 0.300 1 654 62 62 LYS CE C 42.316 0.300 1 655 62 62 LYS CG C 23.507 0.300 1 656 62 62 LYS N N 122.014 0.300 1 657 63 63 CYS H H 9.149 0.030 1 658 63 63 CYS HA H 4.373 0.030 1 659 63 63 CYS HB2 H 2.968 0.030 2 660 63 63 CYS HB3 H 3.585 0.030 2 661 63 63 CYS C C 176.020 0.300 1 662 63 63 CYS CA C 56.257 0.300 1 663 63 63 CYS CB C 30.831 0.300 1 664 63 63 CYS N N 126.150 0.300 1 665 64 64 PRO HA H 4.364 0.030 1 666 64 64 PRO HB2 H 1.910 0.030 2 667 64 64 PRO HB3 H 2.123 0.030 2 668 64 64 PRO HD2 H 3.475 0.030 2 669 64 64 PRO HD3 H 3.799 0.030 2 670 64 64 PRO HG2 H 1.733 0.030 2 671 64 64 PRO HG3 H 1.675 0.030 2 672 64 64 PRO C C 177.171 0.300 1 673 64 64 PRO CA C 63.933 0.300 1 674 64 64 PRO CB C 31.966 0.300 1 675 64 64 PRO CD C 50.619 0.300 1 676 64 64 PRO CG C 27.109 0.300 1 677 65 65 VAL H H 8.666 0.030 1 678 65 65 VAL HA H 3.764 0.030 1 679 65 65 VAL HB H 1.383 0.030 1 680 65 65 VAL HG1 H 0.663 0.030 1 681 65 65 VAL HG2 H 0.604 0.030 1 682 65 65 VAL C C 176.924 0.300 1 683 65 65 VAL CA C 65.233 0.300 1 684 65 65 VAL CB C 32.318 0.300 1 685 65 65 VAL CG1 C 21.452 0.300 2 686 65 65 VAL CG2 C 21.004 0.300 2 687 65 65 VAL N N 121.505 0.300 1 688 66 66 ASP H H 7.364 0.030 1 689 66 66 ASP HA H 4.875 0.030 1 690 66 66 ASP HB2 H 2.645 0.030 2 691 66 66 ASP HB3 H 3.306 0.030 2 692 66 66 ASP C C 176.419 0.300 1 693 66 66 ASP CA C 54.182 0.300 1 694 66 66 ASP CB C 43.005 0.300 1 695 66 66 ASP N N 114.804 0.300 1 696 67 67 ASN H H 8.505 0.030 1 697 67 67 ASN HA H 4.329 0.030 1 698 67 67 ASN HB2 H 3.030 0.030 1 699 67 67 ASN HB3 H 3.030 0.030 1 700 67 67 ASN HD21 H 6.827 0.030 2 701 67 67 ASN HD22 H 7.491 0.030 2 702 67 67 ASN C C 174.327 0.300 1 703 67 67 ASN CA C 55.609 0.300 1 704 67 67 ASN CB C 37.878 0.300 1 705 67 67 ASN N N 115.524 0.300 1 706 67 67 ASN ND2 N 113.617 0.300 1 707 68 68 GLU H H 8.757 0.030 1 708 68 68 GLU HA H 4.195 0.030 1 709 68 68 GLU HB2 H 2.090 0.030 1 710 68 68 GLU HB3 H 2.090 0.030 1 711 68 68 GLU HG2 H 2.309 0.030 2 712 68 68 GLU HG3 H 2.129 0.030 2 713 68 68 GLU C C 176.537 0.300 1 714 68 68 GLU CA C 56.911 0.300 1 715 68 68 GLU CB C 29.896 0.300 1 716 68 68 GLU CG C 36.619 0.300 1 717 68 68 GLU N N 120.717 0.300 1 718 69 69 ILE H H 8.532 0.030 1 719 69 69 ILE HA H 4.013 0.030 1 720 69 69 ILE HB H 1.811 0.030 1 721 69 69 ILE HD1 H 0.945 0.030 1 722 69 69 ILE HG12 H 1.305 0.030 2 723 69 69 ILE HG13 H 1.712 0.030 2 724 69 69 ILE HG2 H 0.957 0.030 1 725 69 69 ILE C C 175.469 0.300 1 726 69 69 ILE CA C 62.894 0.300 1 727 69 69 ILE CB C 37.839 0.300 1 728 69 69 ILE CD1 C 12.884 0.300 1 729 69 69 ILE CG1 C 28.631 0.300 1 730 69 69 ILE CG2 C 17.385 0.300 1 731 69 69 ILE N N 122.391 0.300 1 732 70 70 LEU H H 7.569 0.030 1 733 70 70 LEU HA H 4.629 0.030 1 734 70 70 LEU HB2 H 1.328 0.030 2 735 70 70 LEU HB3 H 1.241 0.030 2 736 70 70 LEU HD1 H 0.916 0.030 1 737 70 70 LEU HD2 H 0.757 0.030 1 738 70 70 LEU HG H 1.356 0.030 1 739 70 70 LEU C C 173.202 0.300 1 740 70 70 LEU CA C 54.009 0.300 1 741 70 70 LEU CB C 45.275 0.300 1 742 70 70 LEU CD1 C 24.377 0.300 2 743 70 70 LEU CD2 C 26.027 0.300 2 744 70 70 LEU CG C 26.870 0.300 1 745 70 70 LEU N N 127.778 0.300 1 746 71 71 LEU H H 8.102 0.030 1 747 71 71 LEU HA H 4.596 0.030 1 748 71 71 LEU HB2 H 1.534 0.030 1 749 71 71 LEU HB3 H 1.534 0.030 1 750 71 71 LEU HD1 H 0.845 0.030 1 751 71 71 LEU HD2 H 0.738 0.030 1 752 71 71 LEU HG H 1.533 0.030 1 753 71 71 LEU C C 178.466 0.300 1 754 71 71 LEU CA C 52.774 0.300 1 755 71 71 LEU CB C 43.327 0.300 1 756 71 71 LEU CD1 C 25.083 0.300 2 757 71 71 LEU CD2 C 22.846 0.300 2 758 71 71 LEU CG C 27.485 0.300 1 759 71 71 LEU N N 121.995 0.300 1 760 72 72 GLU H H 9.185 0.030 1 761 72 72 GLU HA H 3.690 0.030 1 762 72 72 GLU HB2 H 2.018 0.030 1 763 72 72 GLU HB3 H 2.018 0.030 1 764 72 72 GLU HG2 H 2.264 0.030 1 765 72 72 GLU HG3 H 2.264 0.030 1 766 72 72 GLU C C 177.424 0.300 1 767 72 72 GLU CA C 60.148 0.300 1 768 72 72 GLU CB C 29.521 0.300 1 769 72 72 GLU CG C 37.252 0.300 1 770 72 72 GLU N N 121.554 0.300 1 771 73 73 ASN H H 8.169 0.030 1 772 73 73 ASN HA H 4.526 0.030 1 773 73 73 ASN HB2 H 2.692 0.030 2 774 73 73 ASN HB3 H 3.006 0.030 2 775 73 73 ASN HD21 H 6.655 0.030 2 776 73 73 ASN HD22 H 7.508 0.030 2 777 73 73 ASN C C 175.861 0.300 1 778 73 73 ASN CA C 53.875 0.300 1 779 73 73 ASN CB C 36.993 0.300 1 780 73 73 ASN N N 113.216 0.300 1 781 73 73 ASN ND2 N 110.769 0.300 1 782 74 74 GLN H H 7.655 0.030 1 783 74 74 GLN HA H 4.264 0.030 1 784 74 74 GLN HB2 H 2.266 0.030 2 785 74 74 GLN HB3 H 2.174 0.030 2 786 74 74 GLN HE21 H 6.744 0.030 2 787 74 74 GLN HE22 H 7.525 0.030 2 788 74 74 GLN HG2 H 2.332 0.030 1 789 74 74 GLN HG3 H 2.332 0.030 1 790 74 74 GLN C C 175.005 0.300 1 791 74 74 GLN CA C 55.647 0.300 1 792 74 74 GLN CB C 29.075 0.300 1 793 74 74 GLN CG C 34.539 0.300 1 794 74 74 GLN N N 117.932 0.300 1 795 74 74 GLN NE2 N 111.095 0.300 1 796 75 75 LEU H H 7.002 0.030 1 797 75 75 LEU HA H 4.396 0.030 1 798 75 75 LEU HB2 H 0.929 0.030 2 799 75 75 LEU HB3 H 1.696 0.030 2 800 75 75 LEU HD1 H 0.813 0.030 1 801 75 75 LEU HD2 H 0.726 0.030 1 802 75 75 LEU HG H 1.673 0.030 1 803 75 75 LEU C C 176.347 0.300 1 804 75 75 LEU CA C 54.363 0.300 1 805 75 75 LEU CB C 42.155 0.300 1 806 75 75 LEU CD1 C 26.171 0.300 2 807 75 75 LEU CD2 C 24.080 0.300 2 808 75 75 LEU CG C 26.258 0.300 1 809 75 75 LEU N N 117.730 0.300 1 810 76 76 PHE H H 8.261 0.030 1 811 76 76 PHE HA H 5.167 0.030 1 812 76 76 PHE HB2 H 2.978 0.030 2 813 76 76 PHE HB3 H 3.142 0.030 2 814 76 76 PHE HD1 H 7.261 0.030 1 815 76 76 PHE HD2 H 7.261 0.030 1 816 76 76 PHE HE1 H 7.180 0.030 1 817 76 76 PHE HE2 H 7.180 0.030 1 818 76 76 PHE HZ H 7.181 0.030 1 819 76 76 PHE C C 173.089 0.300 1 820 76 76 PHE CA C 54.420 0.300 1 821 76 76 PHE CB C 39.435 0.300 1 822 76 76 PHE CD1 C 132.743 0.300 1 823 76 76 PHE CD2 C 132.743 0.300 1 824 76 76 PHE CE1 C 130.879 0.300 1 825 76 76 PHE CE2 C 130.879 0.300 1 826 76 76 PHE CZ C 129.333 0.300 1 827 76 76 PHE N N 120.654 0.300 1 828 77 77 PRO HA H 4.592 0.030 1 829 77 77 PRO HB2 H 1.961 0.030 2 830 77 77 PRO HB3 H 2.371 0.030 2 831 77 77 PRO HD2 H 3.795 0.030 2 832 77 77 PRO HD3 H 3.684 0.030 2 833 77 77 PRO HG2 H 2.015 0.030 2 834 77 77 PRO HG3 H 2.076 0.030 2 835 77 77 PRO C C 176.722 0.300 1 836 77 77 PRO CA C 63.611 0.300 1 837 77 77 PRO CB C 32.331 0.300 1 838 77 77 PRO CD C 50.398 0.300 1 839 77 77 PRO CG C 27.704 0.300 1 840 78 78 ASP H H 8.176 0.030 1 841 78 78 ASP HA H 4.569 0.030 1 842 78 78 ASP HB2 H 2.407 0.030 2 843 78 78 ASP HB3 H 2.546 0.030 2 844 78 78 ASP C C 176.115 0.300 1 845 78 78 ASP CA C 54.580 0.300 1 846 78 78 ASP CB C 41.836 0.300 1 847 78 78 ASP N N 121.011 0.300 1 848 79 79 ASN H H 8.295 0.030 1 849 79 79 ASN HA H 4.635 0.030 1 850 79 79 ASN HB2 H 2.733 0.030 1 851 79 79 ASN HB3 H 2.733 0.030 1 852 79 79 ASN HD21 H 7.544 0.030 2 853 79 79 ASN HD22 H 6.851 0.030 2 854 79 79 ASN C C 175.277 0.300 1 855 79 79 ASN CA C 53.286 0.300 1 856 79 79 ASN CB C 38.721 0.300 1 857 79 79 ASN N N 119.550 0.300 1 858 79 79 ASN ND2 N 112.344 0.300 1 859 80 80 PHE H H 8.172 0.030 1 860 80 80 PHE HA H 4.465 0.030 1 861 80 80 PHE HB2 H 3.063 0.030 2 862 80 80 PHE HB3 H 3.142 0.030 2 863 80 80 PHE HD1 H 7.213 0.030 1 864 80 80 PHE HD2 H 7.213 0.030 1 865 80 80 PHE HE1 H 7.300 0.030 1 866 80 80 PHE HE2 H 7.300 0.030 1 867 80 80 PHE HZ H 7.250 0.030 1 868 80 80 PHE C C 175.596 0.300 1 869 80 80 PHE CA C 58.360 0.300 1 870 80 80 PHE CB C 39.157 0.300 1 871 80 80 PHE CD1 C 131.908 0.300 1 872 80 80 PHE CD2 C 131.908 0.300 1 873 80 80 PHE CE1 C 131.355 0.300 1 874 80 80 PHE CE2 C 131.355 0.300 1 875 80 80 PHE CZ C 129.735 0.300 1 876 80 80 PHE N N 120.433 0.300 1 877 81 81 ALA H H 8.020 0.030 1 878 81 81 ALA HA H 4.217 0.030 1 879 81 81 ALA HB H 1.313 0.030 1 880 81 81 ALA C C 177.324 0.300 1 881 81 81 ALA CA C 52.512 0.300 1 882 81 81 ALA CB C 19.184 0.300 1 883 81 81 ALA N N 124.358 0.300 1 884 82 82 LYS H H 8.059 0.030 1 885 82 82 LYS HA H 4.229 0.030 1 886 82 82 LYS HB2 H 1.810 0.030 2 887 82 82 LYS HB3 H 1.717 0.030 2 888 82 82 LYS HD2 H 1.663 0.030 1 889 82 82 LYS HD3 H 1.663 0.030 1 890 82 82 LYS HE2 H 2.973 0.030 1 891 82 82 LYS HE3 H 2.973 0.030 1 892 82 82 LYS HG2 H 1.418 0.030 2 893 82 82 LYS HG3 H 1.374 0.030 2 894 82 82 LYS C C 176.330 0.300 1 895 82 82 LYS CA C 56.222 0.300 1 896 82 82 LYS CB C 32.992 0.300 1 897 82 82 LYS CD C 29.113 0.300 1 898 82 82 LYS CE C 42.225 0.300 1 899 82 82 LYS CG C 24.773 0.300 1 900 82 82 LYS N N 120.354 0.300 1 901 83 83 ARG H H 8.243 0.030 1 902 83 83 ARG HA H 4.301 0.030 1 903 83 83 ARG HB2 H 1.801 0.030 2 904 83 83 ARG HB3 H 1.723 0.030 2 905 83 83 ARG HD2 H 3.132 0.030 1 906 83 83 ARG HD3 H 3.132 0.030 1 907 83 83 ARG HG2 H 1.581 0.030 1 908 83 83 ARG HG3 H 1.581 0.030 1 909 83 83 ARG C C 175.965 0.300 1 910 83 83 ARG CA C 56.008 0.300 1 911 83 83 ARG CB C 30.890 0.300 1 912 83 83 ARG CD C 43.381 0.300 1 913 83 83 ARG CG C 27.158 0.300 1 914 83 83 ARG N N 122.708 0.300 1 915 84 84 GLU H H 8.459 0.030 1 916 84 84 GLU HA H 4.276 0.030 1 917 84 84 GLU HB2 H 2.016 0.030 2 918 84 84 GLU HB3 H 1.896 0.030 2 919 84 84 GLU HG2 H 2.257 0.030 1 920 84 84 GLU HG3 H 2.257 0.030 1 921 84 84 GLU C C 175.909 0.300 1 922 84 84 GLU CA C 56.466 0.300 1 923 84 84 GLU CB C 30.449 0.300 1 924 84 84 GLU CG C 36.210 0.300 1 925 84 84 GLU N N 122.641 0.300 1 926 85 85 ILE H H 8.206 0.030 1 927 85 85 ILE HA H 4.143 0.030 1 928 85 85 ILE HB H 1.851 0.030 1 929 85 85 ILE HD1 H 0.832 0.030 1 930 85 85 ILE HG12 H 1.451 0.030 2 931 85 85 ILE HG13 H 1.156 0.030 2 932 85 85 ILE HG2 H 0.872 0.030 1 933 85 85 ILE C C 175.125 0.300 1 934 85 85 ILE CA C 61.041 0.300 1 935 85 85 ILE CB C 38.637 0.300 1 936 85 85 ILE CD1 C 12.856 0.300 1 937 85 85 ILE CG1 C 27.200 0.300 1 938 85 85 ILE CG2 C 17.527 0.300 1 939 85 85 ILE N N 122.826 0.300 1 940 86 86 LEU H H 7.895 0.030 1 941 86 86 LEU HA H 4.202 0.030 1 942 86 86 LEU HB2 H 1.566 0.030 1 943 86 86 LEU HB3 H 1.566 0.030 1 944 86 86 LEU HD1 H 0.688 0.030 1 945 86 86 LEU HD2 H 0.687 0.030 1 946 86 86 LEU HG H 1.564 0.030 1 947 86 86 LEU C C 182.312 0.300 1 948 86 86 LEU CA C 56.713 0.300 1 949 86 86 LEU CB C 43.479 0.300 1 950 86 86 LEU CD1 C 24.799 0.300 2 951 86 86 LEU CD2 C 23.231 0.300 2 952 86 86 LEU CG C 27.305 0.300 1 953 86 86 LEU N N 132.545 0.300 1 stop_ save_