data_11339 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the ring domain of the Baculoviral IAP repeat-containing protein 4 from Homo sapiens ; _BMRB_accession_number 11339 _BMRB_flat_file_name bmr11339.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" 435 "13C chemical shifts" 321 "15N chemical shifts" 75 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 Baculoviral IAP repeat-containing protein 4 from Homo sapiens ; _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 'Baculoviral IAP repeat-containing protein 4' _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 75 _Mol_residue_sequence ; GSSGSSGSLQKEISTEEQLR RLQEEKLCKICMDRNIAIVF VPCGHLVTCKQCAEAVDKCP MCYTVITFKQKIFMS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 SER 9 LEU 10 GLN 11 LYS 12 GLU 13 ILE 14 SER 15 THR 16 GLU 17 GLU 18 GLN 19 LEU 20 ARG 21 ARG 22 LEU 23 GLN 24 GLU 25 GLU 26 LYS 27 LEU 28 CYS 29 LYS 30 ILE 31 CYS 32 MET 33 ASP 34 ARG 35 ASN 36 ILE 37 ALA 38 ILE 39 VAL 40 PHE 41 VAL 42 PRO 43 CYS 44 GLY 45 HIS 46 LEU 47 VAL 48 THR 49 CYS 50 LYS 51 GLN 52 CYS 53 ALA 54 GLU 55 ALA 56 VAL 57 ASP 58 LYS 59 CYS 60 PRO 61 MET 62 CYS 63 TYR 64 THR 65 VAL 66 ILE 67 THR 68 PHE 69 LYS 70 GLN 71 LYS 72 ILE 73 PHE 74 MET 75 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 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 2ECG "Solution Structure Of The Ring Domain Of The Baculoviral Iap Repeat-Containing Protein 4 From Homo Sapiens" 100.00 75 100.00 100.00 2.68e-46 DBJ BAG36609 "unnamed protein product [Homo sapiens]" 94.67 497 97.18 97.18 8.03e-39 DBJ BAI46620 "X-linked inhibitor of apoptosis [synthetic construct]" 94.67 497 97.18 97.18 8.53e-39 GB AAC50373 "X-linked inhibitor of apotosis protein [Homo sapiens]" 94.67 497 97.18 97.18 8.79e-39 GB AAC50518 "IAP-like protein ILP [Homo sapiens]" 94.67 497 97.18 97.18 8.19e-39 GB AAH32729 "X-linked inhibitor of apoptosis [Homo sapiens]" 94.67 497 97.18 97.18 8.53e-39 GB AAW62257 "baculoviral IAP repeat-containing 4 [Homo sapiens]" 94.67 497 97.18 97.18 8.53e-39 GB AAX29953 "baculoviral IAP repeat-containing 4 [synthetic construct]" 94.67 498 97.18 97.18 8.41e-39 REF NP_001158 "E3 ubiquitin-protein ligase XIAP [Homo sapiens]" 94.67 497 97.18 97.18 8.53e-39 REF NP_001191330 "E3 ubiquitin-protein ligase XIAP [Homo sapiens]" 94.67 497 97.18 97.18 8.53e-39 REF XP_003262340 "PREDICTED: E3 ubiquitin-protein ligase XIAP [Nomascus leucogenys]" 94.67 497 97.18 97.18 8.53e-39 REF XP_003779771 "PREDICTED: E3 ubiquitin-protein ligase XIAP isoform X1 [Pongo abelii]" 94.67 513 97.18 97.18 8.86e-39 REF XP_003823173 "PREDICTED: E3 ubiquitin-protein ligase XIAP [Pan paniscus]" 94.67 497 97.18 97.18 7.87e-39 SP P98170 "RecName: Full=E3 ubiquitin-protein ligase XIAP; AltName: Full=Baculoviral IAP repeat-containing protein 4; AltName: Full=IAP-li" 94.67 497 97.18 97.18 8.53e-39 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 P060417-22 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.14mM 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 1.14 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 refinement 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 '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 '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 7 7 GLY HA2 H 4.004 0.030 1 2 7 7 GLY HA3 H 4.004 0.030 1 3 7 7 GLY C C 174.320 0.300 1 4 7 7 GLY CA C 45.463 0.300 1 5 8 8 SER H H 8.194 0.030 1 6 8 8 SER HA H 4.437 0.030 1 7 8 8 SER HB2 H 3.861 0.030 1 8 8 8 SER HB3 H 3.861 0.030 1 9 8 8 SER C C 174.698 0.300 1 10 8 8 SER CA C 58.425 0.300 1 11 8 8 SER CB C 63.654 0.300 1 12 8 8 SER N N 115.684 0.300 1 13 9 9 LEU H H 8.295 0.030 1 14 9 9 LEU HA H 4.334 0.030 1 15 9 9 LEU HB2 H 1.643 0.030 2 16 9 9 LEU HB3 H 1.595 0.030 2 17 9 9 LEU HD1 H 0.867 0.030 1 18 9 9 LEU HD2 H 0.920 0.030 1 19 9 9 LEU HG H 1.620 0.030 1 20 9 9 LEU C C 177.371 0.300 1 21 9 9 LEU CA C 55.440 0.300 1 22 9 9 LEU CB C 42.198 0.300 1 23 9 9 LEU CD1 C 23.561 0.300 2 24 9 9 LEU CD2 C 24.865 0.300 2 25 9 9 LEU CG C 26.966 0.300 1 26 9 9 LEU N N 124.005 0.300 1 27 10 10 GLN H H 8.307 0.030 1 28 10 10 GLN HA H 4.286 0.030 1 29 10 10 GLN HB2 H 1.975 0.030 2 30 10 10 GLN HB3 H 2.082 0.030 2 31 10 10 GLN HE21 H 7.544 0.030 2 32 10 10 GLN HE22 H 6.854 0.030 2 33 10 10 GLN HG2 H 2.347 0.030 1 34 10 10 GLN HG3 H 2.347 0.030 1 35 10 10 GLN C C 175.829 0.300 1 36 10 10 GLN CA C 55.909 0.300 1 37 10 10 GLN CB C 29.341 0.300 1 38 10 10 GLN CG C 33.828 0.300 1 39 10 10 GLN N N 121.119 0.300 1 40 10 10 GLN NE2 N 112.653 0.300 1 41 11 11 LYS H H 8.272 0.030 1 42 11 11 LYS HA H 4.271 0.030 1 43 11 11 LYS HB2 H 1.810 0.030 2 44 11 11 LYS HB3 H 1.746 0.030 2 45 11 11 LYS HD2 H 1.672 0.030 1 46 11 11 LYS HD3 H 1.672 0.030 1 47 11 11 LYS HE2 H 2.994 0.030 1 48 11 11 LYS HE3 H 2.994 0.030 1 49 11 11 LYS HG2 H 1.418 0.030 1 50 11 11 LYS HG3 H 1.418 0.030 1 51 11 11 LYS C C 176.465 0.300 1 52 11 11 LYS CA C 56.454 0.300 1 53 11 11 LYS CB C 33.229 0.300 1 54 11 11 LYS CD C 29.065 0.300 1 55 11 11 LYS CE C 42.063 0.300 1 56 11 11 LYS CG C 24.680 0.300 1 57 11 11 LYS N N 122.669 0.300 1 58 12 12 GLU H H 8.462 0.030 1 59 12 12 GLU HA H 4.273 0.030 1 60 12 12 GLU HB2 H 2.011 0.030 2 61 12 12 GLU HB3 H 1.926 0.030 2 62 12 12 GLU HG2 H 2.271 0.030 2 63 12 12 GLU HG3 H 2.219 0.030 2 64 12 12 GLU C C 176.244 0.300 1 65 12 12 GLU CA C 56.686 0.300 1 66 12 12 GLU CB C 30.215 0.300 1 67 12 12 GLU CG C 36.237 0.300 1 68 12 12 GLU N N 122.359 0.300 1 69 13 13 ILE H H 8.191 0.030 1 70 13 13 ILE HA H 4.279 0.030 1 71 13 13 ILE HB H 1.838 0.030 1 72 13 13 ILE HD1 H 0.785 0.030 1 73 13 13 ILE HG12 H 1.195 0.030 2 74 13 13 ILE HG13 H 1.471 0.030 2 75 13 13 ILE HG2 H 0.942 0.030 1 76 13 13 ILE C C 176.329 0.300 1 77 13 13 ILE CA C 60.655 0.300 1 78 13 13 ILE CB C 38.831 0.300 1 79 13 13 ILE CD1 C 12.800 0.300 1 80 13 13 ILE CG1 C 26.925 0.300 1 81 13 13 ILE CG2 C 17.725 0.300 1 82 13 13 ILE N N 121.637 0.300 1 83 14 14 SER H H 8.728 0.030 1 84 14 14 SER HA H 4.485 0.030 1 85 14 14 SER HB2 H 4.082 0.030 2 86 14 14 SER HB3 H 4.362 0.030 2 87 14 14 SER C C 175.476 0.300 1 88 14 14 SER CA C 58.202 0.300 1 89 14 14 SER CB C 64.945 0.300 1 90 14 14 SER N N 122.321 0.300 1 91 15 15 THR H H 8.865 0.030 1 92 15 15 THR HA H 3.815 0.030 1 93 15 15 THR HB H 4.046 0.030 1 94 15 15 THR HG2 H 1.179 0.030 1 95 15 15 THR C C 176.176 0.300 1 96 15 15 THR CA C 66.325 0.300 1 97 15 15 THR CB C 68.513 0.300 1 98 15 15 THR CG2 C 22.830 0.300 1 99 15 15 THR N N 118.507 0.300 1 100 16 16 GLU H H 8.703 0.030 1 101 16 16 GLU HA H 3.826 0.030 1 102 16 16 GLU HB2 H 2.107 0.030 2 103 16 16 GLU HB3 H 1.985 0.030 2 104 16 16 GLU HG2 H 2.419 0.030 2 105 16 16 GLU HG3 H 2.307 0.030 2 106 16 16 GLU C C 178.917 0.300 1 107 16 16 GLU CA C 60.652 0.300 1 108 16 16 GLU CB C 29.016 0.300 1 109 16 16 GLU CG C 37.197 0.300 1 110 16 16 GLU N N 119.816 0.300 1 111 17 17 GLU H H 7.981 0.030 1 112 17 17 GLU HA H 4.151 0.030 1 113 17 17 GLU HB2 H 2.133 0.030 2 114 17 17 GLU HB3 H 2.010 0.030 2 115 17 17 GLU HG2 H 2.303 0.030 2 116 17 17 GLU HG3 H 2.247 0.030 2 117 17 17 GLU C C 178.710 0.300 1 118 17 17 GLU CA C 58.821 0.300 1 119 17 17 GLU CB C 29.251 0.300 1 120 17 17 GLU CG C 36.210 0.300 1 121 17 17 GLU N N 121.704 0.300 1 122 18 18 GLN H H 8.420 0.030 1 123 18 18 GLN HA H 3.928 0.030 1 124 18 18 GLN HB2 H 2.137 0.030 2 125 18 18 GLN HB3 H 2.080 0.030 2 126 18 18 GLN HE21 H 7.009 0.030 2 127 18 18 GLN HE22 H 6.892 0.030 2 128 18 18 GLN HG2 H 2.442 0.030 2 129 18 18 GLN HG3 H 2.225 0.030 2 130 18 18 GLN C C 178.856 0.300 1 131 18 18 GLN CA C 59.428 0.300 1 132 18 18 GLN CB C 29.714 0.300 1 133 18 18 GLN CG C 34.601 0.300 1 134 18 18 GLN N N 120.252 0.300 1 135 18 18 GLN NE2 N 111.408 0.300 1 136 19 19 LEU H H 8.290 0.030 1 137 19 19 LEU HA H 3.947 0.030 1 138 19 19 LEU HB2 H 1.930 0.030 2 139 19 19 LEU HB3 H 1.436 0.030 2 140 19 19 LEU HD1 H 0.820 0.030 1 141 19 19 LEU HD2 H 0.919 0.030 1 142 19 19 LEU HG H 1.461 0.030 1 143 19 19 LEU C C 177.613 0.300 1 144 19 19 LEU CA C 58.224 0.300 1 145 19 19 LEU CB C 41.758 0.300 1 146 19 19 LEU CD1 C 24.239 0.300 2 147 19 19 LEU CD2 C 26.156 0.300 2 148 19 19 LEU CG C 27.110 0.300 1 149 19 19 LEU N N 119.849 0.300 1 150 20 20 ARG H H 7.912 0.030 1 151 20 20 ARG HA H 4.031 0.030 1 152 20 20 ARG HB2 H 1.909 0.030 1 153 20 20 ARG HB3 H 1.909 0.030 1 154 20 20 ARG HD2 H 3.139 0.030 2 155 20 20 ARG HD3 H 3.261 0.030 2 156 20 20 ARG HE H 7.740 0.030 1 157 20 20 ARG HG2 H 1.572 0.030 2 158 20 20 ARG HG3 H 1.715 0.030 2 159 20 20 ARG C C 179.146 0.300 1 160 20 20 ARG CA C 59.430 0.300 1 161 20 20 ARG CB C 29.796 0.300 1 162 20 20 ARG CD C 43.200 0.300 1 163 20 20 ARG CG C 27.083 0.300 1 164 20 20 ARG N N 119.169 0.300 1 165 20 20 ARG NE N 83.891 0.300 1 166 21 21 ARG H H 8.070 0.030 1 167 21 21 ARG HA H 4.028 0.030 1 168 21 21 ARG HB2 H 1.909 0.030 1 169 21 21 ARG HB3 H 1.909 0.030 1 170 21 21 ARG HD2 H 3.086 0.030 2 171 21 21 ARG HD3 H 3.184 0.030 2 172 21 21 ARG HE H 7.726 0.030 1 173 21 21 ARG HG2 H 1.663 0.030 2 174 21 21 ARG HG3 H 1.849 0.030 2 175 21 21 ARG C C 179.364 0.300 1 176 21 21 ARG CA C 59.496 0.300 1 177 21 21 ARG CB C 29.928 0.300 1 178 21 21 ARG CD C 43.593 0.300 1 179 21 21 ARG CG C 27.505 0.300 1 180 21 21 ARG N N 117.715 0.300 1 181 21 21 ARG NE N 85.114 0.300 1 182 22 22 LEU H H 7.763 0.030 1 183 22 22 LEU HA H 4.069 0.030 1 184 22 22 LEU HB2 H 1.876 0.030 2 185 22 22 LEU HB3 H 1.476 0.030 2 186 22 22 LEU HD1 H 0.853 0.030 1 187 22 22 LEU HD2 H 0.821 0.030 1 188 22 22 LEU HG H 1.782 0.030 1 189 22 22 LEU C C 180.073 0.300 1 190 22 22 LEU CA C 57.869 0.300 1 191 22 22 LEU CB C 42.104 0.300 1 192 22 22 LEU CD1 C 26.468 0.300 2 193 22 22 LEU CD2 C 23.559 0.300 2 194 22 22 LEU CG C 27.538 0.300 1 195 22 22 LEU N N 119.296 0.300 1 196 23 23 GLN H H 8.297 0.030 1 197 23 23 GLN HA H 3.977 0.030 1 198 23 23 GLN HB2 H 2.327 0.030 2 199 23 23 GLN HB3 H 1.919 0.030 2 200 23 23 GLN HE21 H 7.221 0.030 2 201 23 23 GLN HE22 H 6.805 0.030 2 202 23 23 GLN HG2 H 2.513 0.030 2 203 23 23 GLN HG3 H 2.276 0.030 2 204 23 23 GLN C C 179.954 0.300 1 205 23 23 GLN CA C 58.955 0.300 1 206 23 23 GLN CB C 28.173 0.300 1 207 23 23 GLN CG C 34.291 0.300 1 208 23 23 GLN N N 118.555 0.300 1 209 23 23 GLN NE2 N 110.442 0.300 1 210 24 24 GLU H H 8.455 0.030 1 211 24 24 GLU HA H 3.931 0.030 1 212 24 24 GLU HB2 H 2.081 0.030 2 213 24 24 GLU HB3 H 2.135 0.030 2 214 24 24 GLU HG2 H 2.483 0.030 2 215 24 24 GLU HG3 H 2.224 0.030 2 216 24 24 GLU C C 179.428 0.300 1 217 24 24 GLU CA C 59.214 0.300 1 218 24 24 GLU CB C 29.361 0.300 1 219 24 24 GLU CG C 37.170 0.300 1 220 24 24 GLU N N 120.358 0.300 1 221 25 25 GLU H H 7.773 0.030 1 222 25 25 GLU HA H 4.096 0.030 1 223 25 25 GLU HB2 H 2.131 0.030 2 224 25 25 GLU HB3 H 2.083 0.030 2 225 25 25 GLU HG2 H 2.358 0.030 2 226 25 25 GLU HG3 H 2.490 0.030 2 227 25 25 GLU C C 177.091 0.300 1 228 25 25 GLU CA C 58.570 0.300 1 229 25 25 GLU CB C 29.465 0.300 1 230 25 25 GLU CG C 36.802 0.300 1 231 25 25 GLU N N 118.571 0.300 1 232 26 26 LYS H H 7.018 0.030 1 233 26 26 LYS HA H 4.153 0.030 1 234 26 26 LYS HB2 H 1.708 0.030 2 235 26 26 LYS HB3 H 1.954 0.030 2 236 26 26 LYS HD2 H 1.607 0.030 2 237 26 26 LYS HD3 H 1.678 0.030 2 238 26 26 LYS HE2 H 2.897 0.030 1 239 26 26 LYS HE3 H 2.897 0.030 1 240 26 26 LYS HG2 H 1.642 0.030 2 241 26 26 LYS HG3 H 1.447 0.030 2 242 26 26 LYS C C 175.748 0.300 1 243 26 26 LYS CA C 56.628 0.300 1 244 26 26 LYS CB C 33.078 0.300 1 245 26 26 LYS CD C 29.434 0.300 1 246 26 26 LYS CE C 41.780 0.300 1 247 26 26 LYS CG C 25.142 0.300 1 248 26 26 LYS N N 114.654 0.300 1 249 27 27 LEU H H 7.182 0.030 1 250 27 27 LEU HA H 4.263 0.030 1 251 27 27 LEU HB2 H 1.814 0.030 2 252 27 27 LEU HB3 H 1.179 0.030 2 253 27 27 LEU HD1 H 0.803 0.030 1 254 27 27 LEU HD2 H 0.624 0.030 1 255 27 27 LEU HG H 1.682 0.030 1 256 27 27 LEU C C 176.213 0.300 1 257 27 27 LEU CA C 54.978 0.300 1 258 27 27 LEU CB C 44.094 0.300 1 259 27 27 LEU CD1 C 25.544 0.300 2 260 27 27 LEU CD2 C 22.820 0.300 2 261 27 27 LEU CG C 26.424 0.300 1 262 27 27 LEU N N 119.075 0.300 1 263 28 28 CYS H H 8.798 0.030 1 264 28 28 CYS HA H 3.887 0.030 1 265 28 28 CYS HB2 H 3.475 0.030 2 266 28 28 CYS HB3 H 2.557 0.030 2 267 28 28 CYS C C 176.785 0.300 1 268 28 28 CYS CA C 59.748 0.300 1 269 28 28 CYS CB C 31.892 0.300 1 270 28 28 CYS N N 122.895 0.300 1 271 29 29 LYS H H 8.677 0.030 1 272 29 29 LYS HA H 4.212 0.030 1 273 29 29 LYS HB2 H 2.070 0.030 2 274 29 29 LYS HB3 H 1.695 0.030 2 275 29 29 LYS HD2 H 1.737 0.030 1 276 29 29 LYS HD3 H 1.737 0.030 1 277 29 29 LYS HE2 H 3.142 0.030 2 278 29 29 LYS HE3 H 3.072 0.030 2 279 29 29 LYS HG2 H 1.726 0.030 2 280 29 29 LYS HG3 H 1.658 0.030 2 281 29 29 LYS C C 176.685 0.300 1 282 29 29 LYS CA C 56.591 0.300 1 283 29 29 LYS CB C 31.798 0.300 1 284 29 29 LYS CD C 27.559 0.300 1 285 29 29 LYS CE C 42.948 0.300 1 286 29 29 LYS CG C 25.540 0.300 1 287 29 29 LYS N N 125.843 0.300 1 288 30 30 ILE H H 9.260 0.030 1 289 30 30 ILE HA H 4.147 0.030 1 290 30 30 ILE HB H 2.362 0.030 1 291 30 30 ILE HD1 H 0.750 0.030 1 292 30 30 ILE HG12 H 1.259 0.030 2 293 30 30 ILE HG13 H 1.409 0.030 2 294 30 30 ILE HG2 H 0.946 0.030 1 295 30 30 ILE C C 176.895 0.300 1 296 30 30 ILE CA C 63.172 0.300 1 297 30 30 ILE CB C 36.505 0.300 1 298 30 30 ILE CD1 C 11.577 0.300 1 299 30 30 ILE CG1 C 27.501 0.300 1 300 30 30 ILE CG2 C 17.205 0.300 1 301 30 30 ILE N N 121.787 0.300 1 302 31 31 CYS H H 8.365 0.030 1 303 31 31 CYS HA H 4.630 0.030 1 304 31 31 CYS HB2 H 2.766 0.030 2 305 31 31 CYS HB3 H 3.169 0.030 2 306 31 31 CYS C C 175.704 0.300 1 307 31 31 CYS CA C 59.294 0.300 1 308 31 31 CYS CB C 32.146 0.300 1 309 31 31 CYS N N 118.725 0.300 1 310 32 32 MET H H 7.830 0.030 1 311 32 32 MET HA H 4.393 0.030 1 312 32 32 MET HB2 H 2.239 0.030 2 313 32 32 MET HB3 H 2.115 0.030 2 314 32 32 MET HE H 2.018 0.030 1 315 32 32 MET HG2 H 2.406 0.030 2 316 32 32 MET HG3 H 2.447 0.030 2 317 32 32 MET C C 174.940 0.300 1 318 32 32 MET CA C 56.667 0.300 1 319 32 32 MET CB C 29.679 0.300 1 320 32 32 MET CE C 17.051 0.300 1 321 32 32 MET CG C 32.866 0.300 1 322 32 32 MET N N 119.293 0.300 1 323 33 33 ASP H H 8.250 0.030 1 324 33 33 ASP HA H 4.881 0.030 1 325 33 33 ASP HB2 H 2.603 0.030 2 326 33 33 ASP HB3 H 2.765 0.030 2 327 33 33 ASP C C 175.031 0.300 1 328 33 33 ASP CA C 55.326 0.300 1 329 33 33 ASP CB C 44.421 0.300 1 330 33 33 ASP N N 118.238 0.300 1 331 34 34 ARG H H 7.408 0.030 1 332 34 34 ARG HA H 4.367 0.030 1 333 34 34 ARG HB2 H 1.944 0.030 2 334 34 34 ARG HB3 H 1.872 0.030 2 335 34 34 ARG HD2 H 3.416 0.030 1 336 34 34 ARG HD3 H 3.416 0.030 1 337 34 34 ARG HE H 8.151 0.030 1 338 34 34 ARG HG2 H 1.682 0.030 2 339 34 34 ARG HG3 H 1.646 0.030 2 340 34 34 ARG C C 174.692 0.300 1 341 34 34 ARG CA C 55.191 0.300 1 342 34 34 ARG CB C 33.581 0.300 1 343 34 34 ARG CD C 43.205 0.300 1 344 34 34 ARG CG C 29.037 0.300 1 345 34 34 ARG N N 119.284 0.300 1 346 34 34 ARG NE N 89.081 0.300 1 347 35 35 ASN H H 8.424 0.030 1 348 35 35 ASN HA H 5.089 0.030 1 349 35 35 ASN HB2 H 2.826 0.030 2 350 35 35 ASN HB3 H 2.609 0.030 2 351 35 35 ASN HD21 H 6.851 0.030 2 352 35 35 ASN HD22 H 7.453 0.030 2 353 35 35 ASN C C 176.553 0.300 1 354 35 35 ASN CA C 52.747 0.300 1 355 35 35 ASN CB C 39.177 0.300 1 356 35 35 ASN N N 117.711 0.300 1 357 35 35 ASN ND2 N 110.048 0.300 1 358 36 36 ILE H H 8.622 0.030 1 359 36 36 ILE HA H 3.152 0.030 1 360 36 36 ILE HB H 1.402 0.030 1 361 36 36 ILE HD1 H 0.752 0.030 1 362 36 36 ILE HG12 H 0.838 0.030 2 363 36 36 ILE HG13 H 1.306 0.030 2 364 36 36 ILE HG2 H 0.670 0.030 1 365 36 36 ILE C C 175.941 0.300 1 366 36 36 ILE CA C 63.682 0.300 1 367 36 36 ILE CB C 38.595 0.300 1 368 36 36 ILE CD1 C 13.925 0.300 1 369 36 36 ILE CG1 C 26.830 0.300 1 370 36 36 ILE CG2 C 18.163 0.300 1 371 36 36 ILE N N 118.192 0.300 1 372 37 37 ALA H H 8.740 0.030 1 373 37 37 ALA HA H 4.460 0.030 1 374 37 37 ALA HB H 1.448 0.030 1 375 37 37 ALA C C 174.561 0.300 1 376 37 37 ALA CA C 52.198 0.300 1 377 37 37 ALA CB C 23.957 0.300 1 378 37 37 ALA N N 124.404 0.300 1 379 38 38 ILE H H 7.208 0.030 1 380 38 38 ILE HA H 4.829 0.030 1 381 38 38 ILE HB H 1.793 0.030 1 382 38 38 ILE HD1 H 0.560 0.030 1 383 38 38 ILE HG12 H 1.068 0.030 2 384 38 38 ILE HG13 H 1.179 0.030 2 385 38 38 ILE HG2 H 0.454 0.030 1 386 38 38 ILE C C 175.273 0.300 1 387 38 38 ILE CA C 56.663 0.300 1 388 38 38 ILE CB C 39.453 0.300 1 389 38 38 ILE CD1 C 9.396 0.300 1 390 38 38 ILE CG1 C 25.781 0.300 1 391 38 38 ILE CG2 C 18.401 0.300 1 392 38 38 ILE N N 119.076 0.300 1 393 39 39 VAL H H 9.362 0.030 1 394 39 39 VAL HA H 4.455 0.030 1 395 39 39 VAL HB H 1.725 0.030 1 396 39 39 VAL HG1 H 0.819 0.030 1 397 39 39 VAL HG2 H 0.776 0.030 1 398 39 39 VAL C C 173.822 0.300 1 399 39 39 VAL CA C 59.381 0.300 1 400 39 39 VAL CB C 34.387 0.300 1 401 39 39 VAL CG1 C 22.944 0.300 2 402 39 39 VAL CG2 C 20.822 0.300 2 403 39 39 VAL N N 127.553 0.300 1 404 40 40 PHE H H 7.848 0.030 1 405 40 40 PHE HA H 5.220 0.030 1 406 40 40 PHE HB2 H 3.655 0.030 2 407 40 40 PHE HB3 H 3.312 0.030 2 408 40 40 PHE HD1 H 7.374 0.030 1 409 40 40 PHE HD2 H 7.374 0.030 1 410 40 40 PHE HE1 H 7.184 0.030 1 411 40 40 PHE HE2 H 7.184 0.030 1 412 40 40 PHE HZ H 7.092 0.030 1 413 40 40 PHE C C 174.108 0.300 1 414 40 40 PHE CA C 54.055 0.300 1 415 40 40 PHE CB C 39.459 0.300 1 416 40 40 PHE CD1 C 131.020 0.300 1 417 40 40 PHE CD2 C 131.020 0.300 1 418 40 40 PHE CE1 C 131.126 0.300 1 419 40 40 PHE CE2 C 131.126 0.300 1 420 40 40 PHE CZ C 130.181 0.300 1 421 40 40 PHE N N 126.104 0.300 1 422 41 41 VAL H H 8.752 0.030 1 423 41 41 VAL HA H 4.506 0.030 1 424 41 41 VAL HB H 2.195 0.030 1 425 41 41 VAL HG1 H 0.940 0.030 1 426 41 41 VAL HG2 H 0.995 0.030 1 427 41 41 VAL C C 176.465 0.300 1 428 41 41 VAL CA C 58.605 0.300 1 429 41 41 VAL CB C 34.601 0.300 1 430 41 41 VAL CG1 C 19.104 0.300 2 431 41 41 VAL CG2 C 19.317 0.300 2 432 41 41 VAL N N 125.884 0.300 1 433 42 42 PRO HA H 5.056 0.030 1 434 42 42 PRO HB2 H 2.213 0.030 2 435 42 42 PRO HB3 H 2.320 0.030 2 436 42 42 PRO HD2 H 3.811 0.030 2 437 42 42 PRO HD3 H 4.086 0.030 2 438 42 42 PRO HG2 H 2.081 0.030 2 439 42 42 PRO HG3 H 1.800 0.030 2 440 42 42 PRO C C 178.334 0.300 1 441 42 42 PRO CA C 64.088 0.300 1 442 42 42 PRO CB C 35.274 0.300 1 443 42 42 PRO CD C 50.021 0.300 1 444 42 42 PRO CG C 24.518 0.300 1 445 43 43 CYS H H 8.270 0.030 1 446 43 43 CYS HA H 4.477 0.030 1 447 43 43 CYS HB2 H 3.172 0.030 2 448 43 43 CYS HB3 H 2.724 0.030 2 449 43 43 CYS C C 176.235 0.300 1 450 43 43 CYS CA C 61.985 0.300 1 451 43 43 CYS CB C 30.939 0.300 1 452 43 43 CYS N N 123.072 0.300 1 453 44 44 GLY H H 8.749 0.030 1 454 44 44 GLY HA2 H 4.616 0.030 2 455 44 44 GLY HA3 H 3.608 0.030 2 456 44 44 GLY C C 174.989 0.300 1 457 44 44 GLY CA C 47.126 0.300 1 458 44 44 GLY N N 110.574 0.300 1 459 45 45 HIS H H 9.014 0.030 1 460 45 45 HIS HA H 4.865 0.030 1 461 45 45 HIS HB2 H 3.637 0.030 2 462 45 45 HIS HB3 H 2.980 0.030 2 463 45 45 HIS HD2 H 7.037 0.030 1 464 45 45 HIS HE1 H 7.472 0.030 1 465 45 45 HIS C C 174.850 0.300 1 466 45 45 HIS CA C 62.405 0.300 1 467 45 45 HIS CB C 30.602 0.300 1 468 45 45 HIS CD2 C 119.079 0.300 1 469 45 45 HIS CE1 C 137.876 0.300 1 470 45 45 HIS N N 121.613 0.300 1 471 46 46 LEU H H 8.730 0.030 1 472 46 46 LEU HA H 4.848 0.030 1 473 46 46 LEU HB2 H 1.785 0.030 2 474 46 46 LEU HB3 H 1.348 0.030 2 475 46 46 LEU HD1 H 0.639 0.030 1 476 46 46 LEU HD2 H 0.703 0.030 1 477 46 46 LEU HG H 1.769 0.030 1 478 46 46 LEU C C 174.880 0.300 1 479 46 46 LEU CA C 53.478 0.300 1 480 46 46 LEU CB C 42.220 0.300 1 481 46 46 LEU CD1 C 24.826 0.300 2 482 46 46 LEU CD2 C 26.316 0.300 2 483 46 46 LEU CG C 27.110 0.300 1 484 46 46 LEU N N 128.942 0.300 1 485 47 47 VAL H H 8.575 0.030 1 486 47 47 VAL HA H 4.648 0.030 1 487 47 47 VAL HB H 2.332 0.030 1 488 47 47 VAL HG1 H 1.000 0.030 1 489 47 47 VAL HG2 H 0.844 0.030 1 490 47 47 VAL C C 174.415 0.300 1 491 47 47 VAL CA C 61.284 0.300 1 492 47 47 VAL CB C 35.885 0.300 1 493 47 47 VAL CG1 C 21.942 0.300 2 494 47 47 VAL CG2 C 19.370 0.300 2 495 47 47 VAL N N 112.238 0.300 1 496 48 48 THR H H 7.352 0.030 1 497 48 48 THR HA H 6.626 0.030 1 498 48 48 THR HB H 4.489 0.030 1 499 48 48 THR HG2 H 1.166 0.030 1 500 48 48 THR C C 176.134 0.300 1 501 48 48 THR CA C 59.354 0.300 1 502 48 48 THR CB C 73.384 0.300 1 503 48 48 THR CG2 C 23.105 0.300 1 504 48 48 THR N N 107.817 0.300 1 505 49 49 CYS H H 9.068 0.030 1 506 49 49 CYS HA H 4.876 0.030 1 507 49 49 CYS HB2 H 3.463 0.030 2 508 49 49 CYS HB3 H 2.715 0.030 2 509 49 49 CYS C C 174.319 0.300 1 510 49 49 CYS CA C 58.054 0.300 1 511 49 49 CYS CB C 32.804 0.300 1 512 49 49 CYS N N 120.803 0.300 1 513 50 50 LYS H H 8.695 0.030 1 514 50 50 LYS HA H 3.830 0.030 1 515 50 50 LYS HB2 H 1.773 0.030 1 516 50 50 LYS HB3 H 1.773 0.030 1 517 50 50 LYS HD2 H 1.665 0.030 1 518 50 50 LYS HD3 H 1.665 0.030 1 519 50 50 LYS HE2 H 1.792 0.030 2 520 50 50 LYS HE3 H 1.349 0.030 2 521 50 50 LYS HG2 H 1.468 0.030 2 522 50 50 LYS HG3 H 1.371 0.030 2 523 50 50 LYS C C 178.077 0.300 1 524 50 50 LYS CA C 60.533 0.300 1 525 50 50 LYS CB C 32.522 0.300 1 526 50 50 LYS CD C 29.505 0.300 1 527 50 50 LYS CE C 42.272 0.300 1 528 50 50 LYS CG C 25.175 0.300 1 529 50 50 LYS N N 118.742 0.300 1 530 51 51 GLN H H 8.592 0.030 1 531 51 51 GLN HA H 4.042 0.030 1 532 51 51 GLN HB2 H 2.055 0.030 2 533 51 51 GLN HB3 H 2.277 0.030 2 534 51 51 GLN HE21 H 7.554 0.030 2 535 51 51 GLN HE22 H 6.861 0.030 2 536 51 51 GLN HG2 H 2.513 0.030 2 537 51 51 GLN HG3 H 2.405 0.030 2 538 51 51 GLN C C 179.860 0.300 1 539 51 51 GLN CA C 60.237 0.300 1 540 51 51 GLN CB C 28.508 0.300 1 541 51 51 GLN CG C 34.713 0.300 1 542 51 51 GLN N N 119.651 0.300 1 543 51 51 GLN NE2 N 111.149 0.300 1 544 52 52 CYS H H 9.087 0.030 1 545 52 52 CYS HA H 3.988 0.030 1 546 52 52 CYS HB2 H 2.970 0.030 2 547 52 52 CYS HB3 H 2.885 0.030 2 548 52 52 CYS C C 177.990 0.300 1 549 52 52 CYS CA C 63.910 0.300 1 550 52 52 CYS CB C 29.906 0.300 1 551 52 52 CYS N N 123.611 0.300 1 552 53 53 ALA H H 7.937 0.030 1 553 53 53 ALA HA H 4.159 0.030 1 554 53 53 ALA HB H 1.701 0.030 1 555 53 53 ALA C C 179.862 0.300 1 556 53 53 ALA CA C 54.539 0.300 1 557 53 53 ALA CB C 19.528 0.300 1 558 53 53 ALA N N 118.823 0.300 1 559 54 54 GLU H H 7.469 0.030 1 560 54 54 GLU HA H 3.927 0.030 1 561 54 54 GLU HB2 H 2.090 0.030 1 562 54 54 GLU HB3 H 2.090 0.030 1 563 54 54 GLU HG2 H 2.347 0.030 2 564 54 54 GLU HG3 H 2.498 0.030 2 565 54 54 GLU C C 176.959 0.300 1 566 54 54 GLU CA C 59.214 0.300 1 567 54 54 GLU CB C 29.893 0.300 1 568 54 54 GLU CG C 36.099 0.300 1 569 54 54 GLU N N 116.136 0.300 1 570 55 55 ALA H H 7.379 0.030 1 571 55 55 ALA HA H 4.383 0.030 1 572 55 55 ALA HB H 1.489 0.030 1 573 55 55 ALA C C 177.488 0.300 1 574 55 55 ALA CA C 52.384 0.300 1 575 55 55 ALA CB C 19.807 0.300 1 576 55 55 ALA N N 117.372 0.300 1 577 56 56 VAL H H 6.960 0.030 1 578 56 56 VAL HA H 4.463 0.030 1 579 56 56 VAL HB H 2.168 0.030 1 580 56 56 VAL HG1 H 0.878 0.030 1 581 56 56 VAL HG2 H 0.840 0.030 1 582 56 56 VAL C C 174.250 0.300 1 583 56 56 VAL CA C 60.556 0.300 1 584 56 56 VAL CB C 33.636 0.300 1 585 56 56 VAL CG1 C 22.631 0.300 2 586 56 56 VAL CG2 C 19.404 0.300 2 587 56 56 VAL N N 111.729 0.300 1 588 57 57 ASP H H 8.525 0.030 1 589 57 57 ASP HA H 4.745 0.030 1 590 57 57 ASP HB2 H 2.652 0.030 2 591 57 57 ASP HB3 H 2.599 0.030 2 592 57 57 ASP C C 175.874 0.300 1 593 57 57 ASP CA C 53.525 0.300 1 594 57 57 ASP CB C 42.173 0.300 1 595 57 57 ASP N N 119.751 0.300 1 596 58 58 LYS H H 7.418 0.030 1 597 58 58 LYS HA H 4.546 0.030 1 598 58 58 LYS HB2 H 1.408 0.030 2 599 58 58 LYS HB3 H 1.319 0.030 2 600 58 58 LYS HD2 H 1.570 0.030 2 601 58 58 LYS HD3 H 1.628 0.030 2 602 58 58 LYS HE2 H 2.890 0.030 1 603 58 58 LYS HE3 H 2.890 0.030 1 604 58 58 LYS HG2 H 1.152 0.030 2 605 58 58 LYS HG3 H 1.242 0.030 2 606 58 58 LYS C C 174.430 0.300 1 607 58 58 LYS CA C 53.955 0.300 1 608 58 58 LYS CB C 35.454 0.300 1 609 58 58 LYS CD C 29.387 0.300 1 610 58 58 LYS CE C 41.906 0.300 1 611 58 58 LYS CG C 24.877 0.300 1 612 58 58 LYS N N 119.843 0.300 1 613 59 59 CYS H H 8.330 0.030 1 614 59 59 CYS HA H 3.997 0.030 1 615 59 59 CYS HB2 H 2.862 0.030 2 616 59 59 CYS HB3 H 3.130 0.030 2 617 59 59 CYS C C 175.734 0.300 1 618 59 59 CYS CA C 57.110 0.300 1 619 59 59 CYS CB C 31.736 0.300 1 620 59 59 CYS N N 125.675 0.300 1 621 60 60 PRO HA H 4.340 0.030 1 622 60 60 PRO HB2 H 1.909 0.030 2 623 60 60 PRO HB3 H 2.407 0.030 2 624 60 60 PRO HD2 H 3.937 0.030 2 625 60 60 PRO HD3 H 4.105 0.030 2 626 60 60 PRO HG2 H 1.999 0.030 2 627 60 60 PRO HG3 H 1.834 0.030 2 628 60 60 PRO C C 175.608 0.300 1 629 60 60 PRO CA C 63.798 0.300 1 630 60 60 PRO CB C 31.998 0.300 1 631 60 60 PRO CD C 51.210 0.300 1 632 60 60 PRO CG C 27.174 0.300 1 633 61 61 MET H H 8.961 0.030 1 634 61 61 MET HA H 4.325 0.030 1 635 61 61 MET HB2 H 0.918 0.030 2 636 61 61 MET HB3 H 1.396 0.030 2 637 61 61 MET HE H 1.905 0.030 1 638 61 61 MET HG2 H 2.168 0.030 2 639 61 61 MET HG3 H 2.090 0.030 2 640 61 61 MET C C 176.482 0.300 1 641 61 61 MET CA C 56.004 0.300 1 642 61 61 MET CB C 31.686 0.300 1 643 61 61 MET CE C 17.350 0.300 1 644 61 61 MET CG C 33.531 0.300 1 645 61 61 MET N N 117.572 0.300 1 646 62 62 CYS H H 7.814 0.030 1 647 62 62 CYS HA H 4.758 0.030 1 648 62 62 CYS HB2 H 3.413 0.030 2 649 62 62 CYS HB3 H 2.589 0.030 2 650 62 62 CYS C C 175.204 0.300 1 651 62 62 CYS CA C 57.597 0.300 1 652 62 62 CYS CB C 32.503 0.300 1 653 62 62 CYS N N 116.289 0.300 1 654 63 63 TYR H H 7.994 0.030 1 655 63 63 TYR HA H 4.253 0.030 1 656 63 63 TYR HB2 H 3.267 0.030 2 657 63 63 TYR HB3 H 3.200 0.030 2 658 63 63 TYR HD1 H 6.910 0.030 1 659 63 63 TYR HD2 H 6.910 0.030 1 660 63 63 TYR HE1 H 6.736 0.030 1 661 63 63 TYR HE2 H 6.736 0.030 1 662 63 63 TYR C C 174.167 0.300 1 663 63 63 TYR CA C 59.533 0.300 1 664 63 63 TYR CB C 35.088 0.300 1 665 63 63 TYR CD1 C 132.508 0.300 1 666 63 63 TYR CD2 C 132.508 0.300 1 667 63 63 TYR CE1 C 118.239 0.300 1 668 63 63 TYR CE2 C 118.239 0.300 1 669 63 63 TYR N N 119.569 0.300 1 670 64 64 THR H H 7.815 0.030 1 671 64 64 THR HA H 4.209 0.030 1 672 64 64 THR HB H 3.893 0.030 1 673 64 64 THR HG2 H 1.418 0.030 1 674 64 64 THR C C 174.898 0.300 1 675 64 64 THR CA C 64.002 0.300 1 676 64 64 THR CB C 68.759 0.300 1 677 64 64 THR CG2 C 21.296 0.300 1 678 64 64 THR N N 118.084 0.300 1 679 65 65 VAL H H 8.772 0.030 1 680 65 65 VAL HA H 3.692 0.030 1 681 65 65 VAL HB H 1.971 0.030 1 682 65 65 VAL HG1 H 0.866 0.030 1 683 65 65 VAL HG2 H 1.065 0.030 1 684 65 65 VAL C C 175.455 0.300 1 685 65 65 VAL CA C 65.124 0.300 1 686 65 65 VAL CB C 31.884 0.300 1 687 65 65 VAL CG1 C 21.010 0.300 2 688 65 65 VAL CG2 C 22.522 0.300 2 689 65 65 VAL N N 129.021 0.300 1 690 66 66 ILE H H 7.625 0.030 1 691 66 66 ILE HA H 4.147 0.030 1 692 66 66 ILE HB H 1.222 0.030 1 693 66 66 ILE HD1 H -0.536 0.030 1 694 66 66 ILE HG12 H 1.287 0.030 2 695 66 66 ILE HG13 H 0.258 0.030 2 696 66 66 ILE HG2 H 0.739 0.030 1 697 66 66 ILE C C 177.071 0.300 1 698 66 66 ILE CA C 61.000 0.300 1 699 66 66 ILE CB C 39.813 0.300 1 700 66 66 ILE CD1 C 13.757 0.300 1 701 66 66 ILE CG1 C 27.344 0.300 1 702 66 66 ILE CG2 C 19.133 0.300 1 703 66 66 ILE N N 128.838 0.300 1 704 67 67 THR H H 9.721 0.030 1 705 67 67 THR HA H 4.363 0.030 1 706 67 67 THR HB H 4.153 0.030 1 707 67 67 THR HG2 H 1.121 0.030 1 708 67 67 THR C C 175.126 0.300 1 709 67 67 THR CA C 63.432 0.300 1 710 67 67 THR CB C 68.740 0.300 1 711 67 67 THR CG2 C 22.182 0.300 1 712 67 67 THR N N 123.051 0.300 1 713 68 68 PHE H H 7.920 0.030 1 714 68 68 PHE HA H 4.676 0.030 1 715 68 68 PHE HB2 H 2.713 0.030 2 716 68 68 PHE HB3 H 3.182 0.030 2 717 68 68 PHE HD1 H 7.157 0.030 1 718 68 68 PHE HD2 H 7.157 0.030 1 719 68 68 PHE HE1 H 7.487 0.030 1 720 68 68 PHE HE2 H 7.487 0.030 1 721 68 68 PHE HZ H 7.373 0.030 1 722 68 68 PHE C C 172.063 0.300 1 723 68 68 PHE CA C 58.512 0.300 1 724 68 68 PHE CB C 41.971 0.300 1 725 68 68 PHE CD1 C 131.794 0.300 1 726 68 68 PHE CD2 C 131.794 0.300 1 727 68 68 PHE CE1 C 131.722 0.300 1 728 68 68 PHE CE2 C 131.722 0.300 1 729 68 68 PHE CZ C 130.114 0.300 1 730 68 68 PHE N N 120.511 0.300 1 731 69 69 LYS H H 7.763 0.030 1 732 69 69 LYS HA H 4.575 0.030 1 733 69 69 LYS HB2 H 1.645 0.030 2 734 69 69 LYS HB3 H 1.562 0.030 2 735 69 69 LYS HD2 H 1.631 0.030 1 736 69 69 LYS HD3 H 1.631 0.030 1 737 69 69 LYS HE2 H 2.932 0.030 2 738 69 69 LYS HE3 H 2.818 0.030 2 739 69 69 LYS HG2 H 1.347 0.030 2 740 69 69 LYS HG3 H 1.270 0.030 2 741 69 69 LYS C C 173.486 0.300 1 742 69 69 LYS CA C 55.140 0.300 1 743 69 69 LYS CB C 33.112 0.300 1 744 69 69 LYS CD C 30.331 0.300 1 745 69 69 LYS CE C 42.896 0.300 1 746 69 69 LYS CG C 26.998 0.300 1 747 69 69 LYS N N 125.337 0.300 1 748 70 70 GLN H H 8.385 0.030 1 749 70 70 GLN HA H 4.475 0.030 1 750 70 70 GLN HB2 H 2.185 0.030 2 751 70 70 GLN HB3 H 1.981 0.030 2 752 70 70 GLN HE21 H 8.510 0.030 2 753 70 70 GLN HE22 H 6.416 0.030 2 754 70 70 GLN HG2 H 1.905 0.030 2 755 70 70 GLN HG3 H 2.027 0.030 2 756 70 70 GLN C C 174.253 0.300 1 757 70 70 GLN CA C 53.504 0.300 1 758 70 70 GLN CB C 30.347 0.300 1 759 70 70 GLN CG C 33.415 0.300 1 760 70 70 GLN N N 124.637 0.300 1 761 70 70 GLN NE2 N 114.277 0.300 1 762 71 71 LYS H H 8.847 0.030 1 763 71 71 LYS HA H 4.607 0.030 1 764 71 71 LYS HB2 H 1.692 0.030 1 765 71 71 LYS HB3 H 1.692 0.030 1 766 71 71 LYS HD2 H 1.716 0.030 2 767 71 71 LYS HD3 H 1.671 0.030 2 768 71 71 LYS HE2 H 2.939 0.030 1 769 71 71 LYS HE3 H 2.939 0.030 1 770 71 71 LYS HG2 H 1.380 0.030 2 771 71 71 LYS HG3 H 1.273 0.030 2 772 71 71 LYS C C 176.450 0.300 1 773 71 71 LYS CA C 56.974 0.300 1 774 71 71 LYS CB C 32.688 0.300 1 775 71 71 LYS CD C 29.465 0.300 1 776 71 71 LYS CE C 41.985 0.300 1 777 71 71 LYS CG C 24.904 0.300 1 778 71 71 LYS N N 131.131 0.300 1 779 72 72 ILE H H 7.590 0.030 1 780 72 72 ILE HA H 5.103 0.030 1 781 72 72 ILE HB H 1.689 0.030 1 782 72 72 ILE HD1 H 0.625 0.030 1 783 72 72 ILE HG12 H 1.193 0.030 2 784 72 72 ILE HG13 H 0.743 0.030 2 785 72 72 ILE HG2 H 0.776 0.030 1 786 72 72 ILE C C 175.483 0.300 1 787 72 72 ILE CA C 58.971 0.300 1 788 72 72 ILE CB C 40.380 0.300 1 789 72 72 ILE CD1 C 14.697 0.300 1 790 72 72 ILE CG1 C 26.064 0.300 1 791 72 72 ILE CG2 C 20.213 0.300 1 792 72 72 ILE N N 117.519 0.300 1 793 73 73 PHE H H 8.065 0.030 1 794 73 73 PHE HA H 4.543 0.030 1 795 73 73 PHE HB2 H 3.051 0.030 2 796 73 73 PHE HB3 H 2.287 0.030 2 797 73 73 PHE HD1 H 7.139 0.030 1 798 73 73 PHE HD2 H 7.139 0.030 1 799 73 73 PHE HE1 H 7.285 0.030 1 800 73 73 PHE HE2 H 7.285 0.030 1 801 73 73 PHE HZ H 7.231 0.030 1 802 73 73 PHE C C 175.303 0.300 1 803 73 73 PHE CA C 57.715 0.300 1 804 73 73 PHE CB C 41.520 0.300 1 805 73 73 PHE CD1 C 132.372 0.300 1 806 73 73 PHE CD2 C 132.372 0.300 1 807 73 73 PHE CE1 C 131.216 0.300 1 808 73 73 PHE CE2 C 131.216 0.300 1 809 73 73 PHE CZ C 129.346 0.300 1 810 73 73 PHE N N 121.594 0.300 1 811 74 74 MET H H 8.776 0.030 1 812 74 74 MET HA H 4.675 0.030 1 813 74 74 MET HB2 H 1.952 0.030 2 814 74 74 MET HB3 H 2.285 0.030 2 815 74 74 MET HE H 2.033 0.030 1 816 74 74 MET HG2 H 2.572 0.030 1 817 74 74 MET HG3 H 2.572 0.030 1 818 74 74 MET C C 174.995 0.300 1 819 74 74 MET CA C 55.306 0.300 1 820 74 74 MET CB C 33.245 0.300 1 821 74 74 MET CE C 16.967 0.300 1 822 74 74 MET CG C 32.706 0.300 1 823 74 74 MET N N 123.638 0.300 1 824 75 75 SER H H 8.075 0.030 1 825 75 75 SER HA H 4.232 0.030 1 826 75 75 SER HB2 H 3.860 0.030 1 827 75 75 SER HB3 H 3.860 0.030 1 828 75 75 SER C C 178.252 0.300 1 829 75 75 SER CA C 59.891 0.300 1 830 75 75 SER CB C 64.882 0.300 1 831 75 75 SER N N 120.770 0.300 1 stop_ save_