data_10273 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structures of the TGS domain of human developmentally-regulated GTP-binding protein 1 ; _BMRB_accession_number 10273 _BMRB_flat_file_name bmr10273.str _Entry_type new _Submission_date 2008-12-15 _Accession_date 2008-12-15 _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 Sato M. . . 2 Koshiba S. . . 3 Watanabe S. . . 4 Harada T. . . 5 Kigawa T. . . 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" 532 "13C chemical shifts" 406 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-12-14 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structures of the TGS domain of human developmentally-regulated GTP-binding protein 1 ; _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 Sato M. . . 2 Koshiba S. . . 3 Watanabe S. . . 4 Harada T. . . 5 Kigawa T. . . 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 'Developmentally-regulated GTP-binding protein 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TGS domain' $entity_1 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 'TGS domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; GSSGSSGYLKLVRIYTKPKG QLPDYTSPVVLPYSRTTVED FCMKIHKNLIKEFKYALVWG LSVKHNPQKVGKDHTLEDED VIQIVKKSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 TYR 9 LEU 10 LYS 11 LEU 12 VAL 13 ARG 14 ILE 15 TYR 16 THR 17 LYS 18 PRO 19 LYS 20 GLY 21 GLN 22 LEU 23 PRO 24 ASP 25 TYR 26 THR 27 SER 28 PRO 29 VAL 30 VAL 31 LEU 32 PRO 33 TYR 34 SER 35 ARG 36 THR 37 THR 38 VAL 39 GLU 40 ASP 41 PHE 42 CYS 43 MET 44 LYS 45 ILE 46 HIS 47 LYS 48 ASN 49 LEU 50 ILE 51 LYS 52 GLU 53 PHE 54 LYS 55 TYR 56 ALA 57 LEU 58 VAL 59 TRP 60 GLY 61 LEU 62 SER 63 VAL 64 LYS 65 HIS 66 ASN 67 PRO 68 GLN 69 LYS 70 VAL 71 GLY 72 LYS 73 ASP 74 HIS 75 THR 76 LEU 77 GLU 78 ASP 79 GLU 80 ASP 81 VAL 82 ILE 83 GLN 84 ILE 85 VAL 86 LYS 87 LYS 88 SER 89 GLY 90 PRO 91 SER 92 SER 93 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-13 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 2EKI "Solution Structures Of The Tgs Domain Of Human Developmentally-Regulated Gtp-Binding Protein 1" 100.00 93 100.00 100.00 8.15e-60 DBJ BAA01555 "GTP-binding protein [Mus musculus]" 86.02 367 100.00 100.00 4.39e-48 DBJ BAC38030 "unnamed protein product [Mus musculus]" 86.02 367 100.00 100.00 5.26e-48 DBJ BAE25890 "unnamed protein product [Mus musculus]" 86.02 367 100.00 100.00 4.39e-48 DBJ BAE33021 "unnamed protein product [Mus musculus]" 86.02 367 100.00 100.00 4.39e-48 DBJ BAG38025 "unnamed protein product [Homo sapiens]" 86.02 367 100.00 100.00 3.86e-48 EMBL CAA06775 "GTP-binding protein [Homo sapiens]" 86.02 367 100.00 100.00 3.86e-48 EMBL CAB61403 "hypothetical protein [Homo sapiens]" 87.10 150 98.77 98.77 1.34e-49 EMBL CAG30374 "DRG1 [Homo sapiens]" 86.02 367 100.00 100.00 3.86e-48 EMBL CAG46856 "DRG1 [Homo sapiens]" 86.02 367 100.00 100.00 3.86e-48 EMBL CAK54479 "DRG1 [synthetic construct]" 86.02 367 100.00 100.00 3.86e-48 GB AAD12240 "developmentally regulated GTP-binding protein [Homo sapiens]" 86.02 367 100.00 100.00 3.86e-48 GB AAH19285 "Developmentally regulated GTP binding protein 1 [Homo sapiens]" 86.02 367 100.00 100.00 3.86e-48 GB AAH20803 "Developmentally regulated GTP binding protein 1 [Homo sapiens]" 86.02 367 100.00 100.00 3.90e-48 GB AAH39649 "Developmentally regulated GTP binding protein 1 [Mus musculus]" 86.02 367 100.00 100.00 4.93e-48 GB AAH88410 "Developmentally regulated GTP binding protein 1 [Rattus norvegicus]" 86.02 367 100.00 100.00 4.39e-48 REF NP_001009685 "developmentally-regulated GTP-binding protein 1 [Rattus norvegicus]" 86.02 367 100.00 100.00 4.39e-48 REF NP_001029863 "developmentally-regulated GTP-binding protein 1 [Bos taurus]" 86.02 367 100.00 100.00 3.86e-48 REF NP_001162241 "developmentally-regulated GTP-binding protein 1 [Papio anubis]" 86.02 367 100.00 100.00 3.86e-48 REF NP_001164823 "developmentally-regulated GTP-binding protein 1 [Oryctolagus cuniculus]" 86.02 367 100.00 100.00 3.86e-48 REF NP_001253866 "developmentally-regulated GTP-binding protein 1 [Macaca mulatta]" 86.02 367 100.00 100.00 3.86e-48 SP P32233 "RecName: Full=Developmentally-regulated GTP-binding protein 1; Short=DRG-1; AltName: Full=Neural precursor cell expressed devel" 86.02 367 100.00 100.00 4.39e-48 SP Q3MHP5 "RecName: Full=Developmentally-regulated GTP-binding protein 1; Short=DRG-1" 86.02 367 100.00 100.00 3.86e-48 SP Q9Y295 "RecName: Full=Developmentally-regulated GTP-binding protein 1; Short=DRG-1; AltName: Full=Neural precursor cell expressed devel" 86.02 367 100.00 100.00 3.86e-48 TPG DAA20497 "TPA: developmentally-regulated GTP-binding protein 1 [Bos taurus]" 86.02 367 100.00 100.00 3.86e-48 TPG DAA22636 "TPA: developmentally regulated GTP binding protein 1-like [Bos taurus]" 86.02 367 97.50 98.75 2.02e-46 stop_ 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' . . . . plasmid P051011-16 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-13C; U-15N]' 'd-Tris HCl' 20 mM . NaCl 100 mM . d-DTT 1 mM . NaN3 0.02 % . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name XWINNMR _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 20031121 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _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_software_4 _Saveframe_category software _Name Kujira _Version 0.9827 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 700 _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 298 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 H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_ _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 'TGS 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 3.759 0.030 1 2 7 7 GLY HA3 H 3.759 0.030 1 3 7 7 GLY C C 171.455 0.300 1 4 7 7 GLY CA C 42.980 0.300 1 5 8 8 TYR H H 7.813 0.030 1 6 8 8 TYR HA H 4.391 0.030 1 7 8 8 TYR HB2 H 2.868 0.030 2 8 8 8 TYR HB3 H 2.806 0.030 2 9 8 8 TYR HD1 H 6.929 0.030 1 10 8 8 TYR HD2 H 6.929 0.030 1 11 8 8 TYR HE1 H 6.713 0.030 1 12 8 8 TYR HE2 H 6.713 0.030 1 13 8 8 TYR C C 173.043 0.300 1 14 8 8 TYR CA C 55.501 0.300 1 15 8 8 TYR CB C 36.317 0.300 1 16 8 8 TYR CD1 C 130.942 0.300 1 17 8 8 TYR CD2 C 130.942 0.300 1 18 8 8 TYR CE1 C 115.962 0.300 1 19 8 8 TYR CE2 C 115.962 0.300 1 20 8 8 TYR N N 119.411 0.300 1 21 9 9 LEU H H 7.861 0.030 1 22 9 9 LEU HA H 4.118 0.030 1 23 9 9 LEU HB2 H 1.397 0.030 1 24 9 9 LEU HB3 H 1.397 0.030 1 25 9 9 LEU HD1 H 0.773 0.030 1 26 9 9 LEU HD2 H 0.701 0.030 1 27 9 9 LEU HG H 1.301 0.030 1 28 9 9 LEU C C 173.714 0.300 1 29 9 9 LEU CA C 52.544 0.300 1 30 9 9 LEU CB C 40.106 0.300 1 31 9 9 LEU CD1 C 22.513 0.300 2 32 9 9 LEU CD2 C 21.400 0.300 2 33 9 9 LEU CG C 24.453 0.300 1 34 9 9 LEU N N 123.594 0.300 1 35 10 10 LYS H H 7.976 0.030 1 36 10 10 LYS HA H 4.108 0.030 1 37 10 10 LYS HB2 H 1.629 0.030 2 38 10 10 LYS HB3 H 1.540 0.030 2 39 10 10 LYS HD2 H 1.411 0.030 2 40 10 10 LYS HD3 H 1.336 0.030 2 41 10 10 LYS HE2 H 2.660 0.030 1 42 10 10 LYS HE3 H 2.660 0.030 1 43 10 10 LYS HG2 H 1.256 0.030 2 44 10 10 LYS HG3 H 1.121 0.030 2 45 10 10 LYS C C 172.845 0.300 1 46 10 10 LYS CA C 54.150 0.300 1 47 10 10 LYS CB C 30.736 0.300 1 48 10 10 LYS CD C 26.789 0.300 1 49 10 10 LYS CE C 39.612 0.300 1 50 10 10 LYS CG C 22.597 0.300 1 51 10 10 LYS N N 122.047 0.300 1 52 11 11 LEU H H 8.102 0.030 1 53 11 11 LEU HA H 4.711 0.030 1 54 11 11 LEU HB2 H 1.487 0.030 2 55 11 11 LEU HB3 H 1.170 0.030 2 56 11 11 LEU HD1 H 0.720 0.030 1 57 11 11 LEU HD2 H 0.629 0.030 1 58 11 11 LEU HG H 1.455 0.030 1 59 11 11 LEU C C 173.849 0.300 1 60 11 11 LEU CA C 51.523 0.300 1 61 11 11 LEU CB C 41.767 0.300 1 62 11 11 LEU CD1 C 22.848 0.300 2 63 11 11 LEU CD2 C 20.588 0.300 2 64 11 11 LEU CG C 24.123 0.300 1 65 11 11 LEU N N 123.872 0.300 1 66 12 12 VAL H H 8.956 0.030 1 67 12 12 VAL HA H 4.044 0.030 1 68 12 12 VAL HB H 1.846 0.030 1 69 12 12 VAL HG1 H 0.827 0.030 1 70 12 12 VAL HG2 H 0.663 0.030 1 71 12 12 VAL C C 171.356 0.300 1 72 12 12 VAL CA C 59.549 0.300 1 73 12 12 VAL CB C 31.500 0.300 1 74 12 12 VAL CG1 C 19.409 0.300 2 75 12 12 VAL CG2 C 18.388 0.300 2 76 12 12 VAL N N 122.036 0.300 1 77 13 13 ARG H H 9.211 0.030 1 78 13 13 ARG HA H 4.434 0.030 1 79 13 13 ARG HB2 H 1.837 0.030 2 80 13 13 ARG HB3 H 0.998 0.030 2 81 13 13 ARG HD2 H 3.143 0.030 2 82 13 13 ARG HD3 H 3.018 0.030 2 83 13 13 ARG HE H 8.160 0.030 1 84 13 13 ARG HG2 H 1.457 0.030 1 85 13 13 ARG HG3 H 1.457 0.030 1 86 13 13 ARG C C 171.964 0.300 1 87 13 13 ARG CA C 52.791 0.300 1 88 13 13 ARG CB C 29.067 0.300 1 89 13 13 ARG CD C 41.022 0.300 1 90 13 13 ARG CG C 23.546 0.300 1 91 13 13 ARG N N 125.178 0.300 1 92 13 13 ARG NE N 83.410 0.300 1 93 14 14 ILE H H 8.811 0.030 1 94 14 14 ILE HA H 4.592 0.030 1 95 14 14 ILE HB H 1.899 0.030 1 96 14 14 ILE HD1 H 0.625 0.030 1 97 14 14 ILE HG12 H 1.365 0.030 2 98 14 14 ILE HG13 H 1.099 0.030 2 99 14 14 ILE HG2 H 0.474 0.030 1 100 14 14 ILE C C 173.197 0.300 1 101 14 14 ILE CA C 55.308 0.300 1 102 14 14 ILE CB C 36.411 0.300 1 103 14 14 ILE CD1 C 11.200 0.300 1 104 14 14 ILE CG1 C 24.898 0.300 1 105 14 14 ILE CG2 C 17.283 0.300 1 106 14 14 ILE N N 122.061 0.300 1 107 15 15 TYR H H 8.781 0.030 1 108 15 15 TYR HA H 5.103 0.030 1 109 15 15 TYR HB2 H 2.620 0.030 2 110 15 15 TYR HB3 H 2.577 0.030 2 111 15 15 TYR HD1 H 6.989 0.030 1 112 15 15 TYR HD2 H 6.989 0.030 1 113 15 15 TYR HE1 H 6.720 0.030 1 114 15 15 TYR HE2 H 6.720 0.030 1 115 15 15 TYR C C 172.764 0.300 1 116 15 15 TYR CA C 53.740 0.300 1 117 15 15 TYR CB C 37.340 0.300 1 118 15 15 TYR CD1 C 131.166 0.300 1 119 15 15 TYR CD2 C 131.166 0.300 1 120 15 15 TYR CE1 C 115.477 0.300 1 121 15 15 TYR CE2 C 115.477 0.300 1 122 15 15 TYR N N 125.241 0.300 1 123 16 16 THR H H 8.961 0.030 1 124 16 16 THR HA H 4.806 0.030 1 125 16 16 THR HB H 4.133 0.030 1 126 16 16 THR HG2 H 1.266 0.030 1 127 16 16 THR C C 171.478 0.300 1 128 16 16 THR CA C 59.180 0.300 1 129 16 16 THR CB C 68.174 0.300 1 130 16 16 THR CG2 C 19.794 0.300 1 131 16 16 THR N N 116.007 0.300 1 132 17 17 LYS H H 8.397 0.030 1 133 17 17 LYS HA H 4.446 0.030 1 134 17 17 LYS HB2 H 1.456 0.030 2 135 17 17 LYS HB3 H 0.938 0.030 2 136 17 17 LYS HD2 H 0.851 0.030 2 137 17 17 LYS HD3 H 0.628 0.030 2 138 17 17 LYS HE2 H 2.390 0.030 1 139 17 17 LYS HE3 H 2.390 0.030 1 140 17 17 LYS HG2 H 0.952 0.030 2 141 17 17 LYS HG3 H 0.667 0.030 2 142 17 17 LYS C C 170.870 0.300 1 143 17 17 LYS CA C 50.238 0.300 1 144 17 17 LYS CB C 32.677 0.300 1 145 17 17 LYS CD C 26.805 0.300 1 146 17 17 LYS CE C 40.238 0.300 1 147 17 17 LYS CG C 21.966 0.300 1 148 17 17 LYS N N 125.122 0.300 1 149 18 18 PRO HA H 4.474 0.030 1 150 18 18 PRO HB2 H 2.284 0.030 2 151 18 18 PRO HB3 H 1.458 0.030 2 152 18 18 PRO HD2 H 3.768 0.030 2 153 18 18 PRO HD3 H 3.207 0.030 2 154 18 18 PRO HG2 H 1.813 0.030 1 155 18 18 PRO HG3 H 1.813 0.030 1 156 18 18 PRO C C 174.170 0.300 1 157 18 18 PRO CA C 59.250 0.300 1 158 18 18 PRO CB C 29.517 0.300 1 159 18 18 PRO CD C 48.757 0.300 1 160 18 18 PRO CG C 25.112 0.300 1 161 19 19 LYS H H 8.467 0.030 1 162 19 19 LYS HA H 3.887 0.030 1 163 19 19 LYS HB2 H 1.689 0.030 2 164 19 19 LYS HB3 H 1.644 0.030 2 165 19 19 LYS HD2 H 1.555 0.030 2 166 19 19 LYS HE2 H 2.877 0.030 2 167 19 19 LYS HG2 H 1.348 0.030 2 168 19 19 LYS HG3 H 1.204 0.030 2 169 19 19 LYS C C 175.944 0.300 1 170 19 19 LYS CA C 55.732 0.300 1 171 19 19 LYS CB C 29.818 0.300 1 172 19 19 LYS CD C 27.191 0.300 1 173 19 19 LYS CE C 39.788 0.300 1 174 19 19 LYS CG C 22.241 0.300 1 175 19 19 LYS N N 121.921 0.300 1 176 20 20 GLY HA2 H 3.958 0.030 2 177 20 20 GLY HA3 H 3.676 0.030 2 178 20 20 GLY C C 171.329 0.300 1 179 20 20 GLY CA C 43.304 0.300 1 180 21 21 GLN H H 7.553 0.030 1 181 21 21 GLN HA H 4.581 0.030 1 182 21 21 GLN HB2 H 2.171 0.030 2 183 21 21 GLN HB3 H 1.442 0.030 2 184 21 21 GLN HE21 H 7.438 0.030 2 185 21 21 GLN HE22 H 6.766 0.030 2 186 21 21 GLN HG2 H 2.173 0.030 1 187 21 21 GLN HG3 H 2.173 0.030 1 188 21 21 GLN C C 172.091 0.300 1 189 21 21 GLN CA C 51.330 0.300 1 190 21 21 GLN CB C 29.767 0.300 1 191 21 21 GLN CG C 30.998 0.300 1 192 21 21 GLN N N 117.269 0.300 1 193 21 21 GLN NE2 N 111.896 0.300 1 194 22 22 LEU H H 8.048 0.030 1 195 22 22 LEU HA H 4.292 0.030 1 196 22 22 LEU HB2 H 1.456 0.030 2 197 22 22 LEU HB3 H 1.380 0.030 2 198 22 22 LEU HD1 H 0.833 0.030 1 199 22 22 LEU HD2 H 0.756 0.030 1 200 22 22 LEU HG H 1.606 0.030 1 201 22 22 LEU C C 171.986 0.300 1 202 22 22 LEU CA C 50.950 0.300 1 203 22 22 LEU CB C 38.362 0.300 1 204 22 22 LEU CD1 C 22.889 0.300 2 205 22 22 LEU CD2 C 20.304 0.300 2 206 22 22 LEU CG C 24.811 0.300 1 207 22 22 LEU N N 119.689 0.300 1 208 23 23 PRO HA H 4.196 0.030 1 209 23 23 PRO HB2 H 1.444 0.030 2 210 23 23 PRO HB3 H 0.481 0.030 2 211 23 23 PRO HD2 H 3.457 0.030 2 212 23 23 PRO HD3 H 3.204 0.030 2 213 23 23 PRO HG2 H 1.689 0.030 2 214 23 23 PRO HG3 H 1.228 0.030 2 215 23 23 PRO C C 172.331 0.300 1 216 23 23 PRO CA C 59.882 0.300 1 217 23 23 PRO CB C 28.948 0.300 1 218 23 23 PRO CD C 47.917 0.300 1 219 23 23 PRO CG C 26.018 0.300 1 220 24 24 ASP H H 8.191 0.030 1 221 24 24 ASP HA H 4.649 0.030 1 222 24 24 ASP HB2 H 2.902 0.030 2 223 24 24 ASP HB3 H 2.488 0.030 2 224 24 24 ASP C C 175.312 0.300 1 225 24 24 ASP CA C 49.710 0.300 1 226 24 24 ASP CB C 37.229 0.300 1 227 24 24 ASP N N 118.307 0.300 1 228 25 25 TYR H H 8.171 0.030 1 229 25 25 TYR HA H 4.173 0.030 1 230 25 25 TYR HB2 H 2.891 0.030 2 231 25 25 TYR HB3 H 2.443 0.030 2 232 25 25 TYR HD1 H 6.083 0.030 1 233 25 25 TYR HD2 H 6.083 0.030 1 234 25 25 TYR HE1 H 6.315 0.030 1 235 25 25 TYR HE2 H 6.315 0.030 1 236 25 25 TYR C C 173.720 0.300 1 237 25 25 TYR CA C 57.297 0.300 1 238 25 25 TYR CB C 34.897 0.300 1 239 25 25 TYR CD1 C 130.305 0.300 1 240 25 25 TYR CD2 C 130.305 0.300 1 241 25 25 TYR CE1 C 115.308 0.300 1 242 25 25 TYR CE2 C 115.308 0.300 1 243 25 25 TYR N N 123.576 0.300 1 244 26 26 THR H H 8.278 0.030 1 245 26 26 THR HA H 4.343 0.030 1 246 26 26 THR HB H 4.299 0.030 1 247 26 26 THR HG2 H 1.195 0.030 1 248 26 26 THR C C 173.145 0.300 1 249 26 26 THR CA C 60.799 0.300 1 250 26 26 THR CB C 67.379 0.300 1 251 26 26 THR CG2 C 19.392 0.300 1 252 26 26 THR N N 109.145 0.300 1 253 27 27 SER H H 7.085 0.030 1 254 27 27 SER HA H 5.002 0.030 1 255 27 27 SER HB2 H 3.802 0.030 2 256 27 27 SER HB3 H 3.591 0.030 2 257 27 27 SER C C 169.729 0.300 1 258 27 27 SER CA C 52.526 0.300 1 259 27 27 SER CB C 61.215 0.300 1 260 27 27 SER N N 114.134 0.300 1 261 28 28 PRO HA H 4.553 0.030 1 262 28 28 PRO HB2 H 1.790 0.030 2 263 28 28 PRO HB3 H 1.320 0.030 2 264 28 28 PRO HD2 H 3.716 0.030 2 265 28 28 PRO HD3 H 3.444 0.030 2 266 28 28 PRO HG2 H 1.897 0.030 2 267 28 28 PRO HG3 H 1.816 0.030 2 268 28 28 PRO C C 174.448 0.300 1 269 28 28 PRO CA C 60.482 0.300 1 270 28 28 PRO CB C 29.224 0.300 1 271 28 28 PRO CD C 48.193 0.300 1 272 28 28 PRO CG C 23.843 0.300 1 273 29 29 VAL H H 9.191 0.030 1 274 29 29 VAL HA H 3.946 0.030 1 275 29 29 VAL HB H 1.999 0.030 1 276 29 29 VAL HG1 H 0.869 0.030 1 277 29 29 VAL HG2 H 0.638 0.030 1 278 29 29 VAL C C 172.641 0.300 1 279 29 29 VAL CA C 60.367 0.300 1 280 29 29 VAL CB C 30.546 0.300 1 281 29 29 VAL CG1 C 19.183 0.300 2 282 29 29 VAL CG2 C 18.597 0.300 2 283 29 29 VAL N N 123.735 0.300 1 284 30 30 VAL H H 8.169 0.030 1 285 30 30 VAL HA H 4.940 0.030 1 286 30 30 VAL HB H 1.765 0.030 1 287 30 30 VAL HG1 H 0.716 0.030 1 288 30 30 VAL HG2 H 0.743 0.030 1 289 30 30 VAL C C 173.560 0.300 1 290 30 30 VAL CA C 58.568 0.300 1 291 30 30 VAL CB C 30.303 0.300 1 292 30 30 VAL CG1 C 20.521 0.300 2 293 30 30 VAL CG2 C 18.408 0.300 2 294 30 30 VAL N N 125.255 0.300 1 295 31 31 LEU H H 8.889 0.030 1 296 31 31 LEU HA H 4.816 0.030 1 297 31 31 LEU HB2 H 1.605 0.030 2 298 31 31 LEU HB3 H 1.263 0.030 2 299 31 31 LEU HD1 H 0.793 0.030 1 300 31 31 LEU HD2 H 0.772 0.030 1 301 31 31 LEU HG H 1.496 0.030 1 302 31 31 LEU C C 171.113 0.300 1 303 31 31 LEU CA C 48.760 0.300 1 304 31 31 LEU CB C 40.938 0.300 1 305 31 31 LEU CD1 C 24.110 0.300 2 306 31 31 LEU CD2 C 20.980 0.300 2 307 31 31 LEU CG C 24.454 0.300 1 308 31 31 LEU N N 127.017 0.300 1 309 32 32 PRO HA H 4.531 0.030 1 310 32 32 PRO HB2 H 2.073 0.030 2 311 32 32 PRO HB3 H 1.713 0.030 2 312 32 32 PRO HD2 H 3.637 0.030 1 313 32 32 PRO HD3 H 3.637 0.030 1 314 32 32 PRO HG2 H 1.937 0.030 2 315 32 32 PRO HG3 H 1.879 0.030 2 316 32 32 PRO C C 174.294 0.300 1 317 32 32 PRO CA C 59.648 0.300 1 318 32 32 PRO CB C 29.349 0.300 1 319 32 32 PRO CD C 47.521 0.300 1 320 32 32 PRO CG C 25.073 0.300 1 321 33 33 TYR H H 8.105 0.030 1 322 33 33 TYR HA H 3.788 0.030 1 323 33 33 TYR HB2 H 2.840 0.030 2 324 33 33 TYR HB3 H 2.722 0.030 2 325 33 33 TYR HD1 H 6.929 0.030 1 326 33 33 TYR HD2 H 6.929 0.030 1 327 33 33 TYR HE1 H 6.678 0.030 1 328 33 33 TYR HE2 H 6.678 0.030 1 329 33 33 TYR C C 173.470 0.300 1 330 33 33 TYR CA C 58.159 0.300 1 331 33 33 TYR CB C 36.244 0.300 1 332 33 33 TYR CD1 C 130.955 0.300 1 333 33 33 TYR CD2 C 130.955 0.300 1 334 33 33 TYR CE1 C 115.828 0.300 1 335 33 33 TYR CE2 C 115.828 0.300 1 336 33 33 TYR N N 120.060 0.300 1 337 34 34 SER H H 7.868 0.030 1 338 34 34 SER HA H 3.814 0.030 1 339 34 34 SER HB2 H 3.884 0.030 2 340 34 34 SER HB3 H 3.565 0.030 2 341 34 34 SER C C 171.946 0.300 1 342 34 34 SER CA C 58.212 0.300 1 343 34 34 SER CB C 60.928 0.300 1 344 34 34 SER N N 116.733 0.300 1 345 35 35 ARG H H 7.883 0.030 1 346 35 35 ARG HA H 4.575 0.030 1 347 35 35 ARG HB2 H 1.635 0.030 2 348 35 35 ARG HB3 H 1.453 0.030 2 349 35 35 ARG HD2 H 3.084 0.030 1 350 35 35 ARG HD3 H 3.084 0.030 1 351 35 35 ARG HG2 H 1.446 0.030 2 352 35 35 ARG HG3 H 1.380 0.030 2 353 35 35 ARG C C 172.091 0.300 1 354 35 35 ARG CA C 52.067 0.300 1 355 35 35 ARG CB C 28.228 0.300 1 356 35 35 ARG CD C 40.913 0.300 1 357 35 35 ARG CG C 23.876 0.300 1 358 35 35 ARG N N 125.492 0.300 1 359 36 36 THR H H 7.874 0.030 1 360 36 36 THR HA H 4.613 0.030 1 361 36 36 THR HB H 4.276 0.030 1 362 36 36 THR HG2 H 0.846 0.030 1 363 36 36 THR C C 173.095 0.300 1 364 36 36 THR CA C 57.029 0.300 1 365 36 36 THR CB C 66.113 0.300 1 366 36 36 THR CG2 C 20.078 0.300 1 367 36 36 THR N N 107.510 0.300 1 368 37 37 THR H H 8.804 0.030 1 369 37 37 THR HA H 5.288 0.030 1 370 37 37 THR HB H 4.455 0.030 1 371 37 37 THR HG2 H 1.138 0.030 1 372 37 37 THR C C 174.234 0.300 1 373 37 37 THR CA C 59.681 0.300 1 374 37 37 THR CB C 70.032 0.300 1 375 37 37 THR CG2 C 19.921 0.300 1 376 37 37 THR N N 112.714 0.300 1 377 38 38 VAL H H 8.269 0.030 1 378 38 38 VAL HA H 3.485 0.030 1 379 38 38 VAL HB H 2.222 0.030 1 380 38 38 VAL HG1 H 1.016 0.030 1 381 38 38 VAL HG2 H 0.533 0.030 1 382 38 38 VAL C C 175.909 0.300 1 383 38 38 VAL CA C 64.496 0.300 1 384 38 38 VAL CB C 29.015 0.300 1 385 38 38 VAL CG1 C 21.734 0.300 2 386 38 38 VAL CG2 C 20.737 0.300 2 387 38 38 VAL N N 121.372 0.300 1 388 39 39 GLU H H 8.597 0.030 1 389 39 39 GLU HA H 3.495 0.030 1 390 39 39 GLU HB2 H 1.810 0.030 2 391 39 39 GLU HB3 H 1.736 0.030 2 392 39 39 GLU HG2 H 1.995 0.030 2 393 39 39 GLU HG3 H 1.817 0.030 2 394 39 39 GLU C C 174.769 0.300 1 395 39 39 GLU CA C 58.418 0.300 1 396 39 39 GLU CB C 27.358 0.300 1 397 39 39 GLU CG C 33.566 0.300 1 398 39 39 GLU N N 121.954 0.300 1 399 40 40 ASP H H 7.493 0.030 1 400 40 40 ASP HA H 4.071 0.030 1 401 40 40 ASP HB2 H 2.832 0.030 2 402 40 40 ASP HB3 H 2.336 0.030 2 403 40 40 ASP C C 176.738 0.300 1 404 40 40 ASP CA C 55.877 0.300 1 405 40 40 ASP CB C 38.721 0.300 1 406 40 40 ASP N N 119.054 0.300 1 407 41 41 PHE H H 8.429 0.030 1 408 41 41 PHE HA H 3.750 0.030 1 409 41 41 PHE HB2 H 3.440 0.030 2 410 41 41 PHE HB3 H 2.674 0.030 2 411 41 41 PHE HD1 H 6.894 0.030 1 412 41 41 PHE HD2 H 6.894 0.030 1 413 41 41 PHE HE1 H 6.985 0.030 1 414 41 41 PHE HE2 H 6.985 0.030 1 415 41 41 PHE HZ H 7.151 0.030 1 416 41 41 PHE C C 173.786 0.300 1 417 41 41 PHE CA C 59.851 0.300 1 418 41 41 PHE CB C 36.135 0.300 1 419 41 41 PHE CD1 C 128.569 0.300 1 420 41 41 PHE CD2 C 128.569 0.300 1 421 41 41 PHE CE1 C 128.873 0.300 1 422 41 41 PHE CE2 C 128.873 0.300 1 423 41 41 PHE CZ C 128.866 0.300 1 424 41 41 PHE N N 121.017 0.300 1 425 42 42 CYS H H 8.527 0.030 1 426 42 42 CYS HA H 3.752 0.030 1 427 42 42 CYS HB2 H 3.081 0.030 2 428 42 42 CYS HB3 H 2.466 0.030 2 429 42 42 CYS C C 174.065 0.300 1 430 42 42 CYS CA C 62.453 0.300 1 431 42 42 CYS CB C 24.429 0.300 1 432 42 42 CYS N N 116.390 0.300 1 433 43 43 MET H H 7.739 0.030 1 434 43 43 MET HA H 3.885 0.030 1 435 43 43 MET HB2 H 2.057 0.030 2 436 43 43 MET HB3 H 1.901 0.030 2 437 43 43 MET HE H 1.998 0.030 1 438 43 43 MET HG2 H 2.655 0.030 1 439 43 43 MET HG3 H 2.655 0.030 1 440 43 43 MET C C 175.345 0.300 1 441 43 43 MET CA C 54.460 0.300 1 442 43 43 MET CB C 28.872 0.300 1 443 43 43 MET CE C 14.068 0.300 1 444 43 43 MET CG C 29.525 0.300 1 445 43 43 MET N N 114.377 0.300 1 446 44 44 LYS H H 7.257 0.030 1 447 44 44 LYS HA H 3.896 0.030 1 448 44 44 LYS HB2 H 1.695 0.030 2 449 44 44 LYS HB3 H 1.626 0.030 2 450 44 44 LYS HD2 H 1.590 0.030 2 451 44 44 LYS HD3 H 1.466 0.030 2 452 44 44 LYS HE2 H 2.913 0.030 1 453 44 44 LYS HE3 H 2.913 0.030 1 454 44 44 LYS HG2 H 1.270 0.030 2 455 44 44 LYS HG3 H 1.207 0.030 2 456 44 44 LYS C C 175.198 0.300 1 457 44 44 LYS CA C 54.181 0.300 1 458 44 44 LYS CB C 29.291 0.300 1 459 44 44 LYS CD C 25.960 0.300 1 460 44 44 LYS CE C 39.817 0.300 1 461 44 44 LYS CG C 22.287 0.300 1 462 44 44 LYS N N 117.480 0.300 1 463 45 45 ILE H H 7.146 0.030 1 464 45 45 ILE HA H 3.697 0.030 1 465 45 45 ILE HB H 1.903 0.030 1 466 45 45 ILE HD1 H 0.294 0.030 1 467 45 45 ILE HG12 H 1.044 0.030 2 468 45 45 ILE HG13 H 0.860 0.030 2 469 45 45 ILE HG2 H 0.779 0.030 1 470 45 45 ILE C C 174.894 0.300 1 471 45 45 ILE CA C 59.954 0.300 1 472 45 45 ILE CB C 33.943 0.300 1 473 45 45 ILE CD1 C 7.619 0.300 1 474 45 45 ILE CG1 C 23.802 0.300 1 475 45 45 ILE CG2 C 15.170 0.300 1 476 45 45 ILE N N 119.267 0.300 1 477 46 46 HIS H H 7.982 0.030 1 478 46 46 HIS HA H 4.200 0.030 1 479 46 46 HIS HB2 H 3.255 0.030 2 480 46 46 HIS HB3 H 2.703 0.030 2 481 46 46 HIS HD2 H 7.071 0.030 1 482 46 46 HIS HE1 H 7.579 0.030 1 483 46 46 HIS C C 173.349 0.300 1 484 46 46 HIS CA C 56.363 0.300 1 485 46 46 HIS CB C 30.998 0.300 1 486 46 46 HIS CD2 C 116.196 0.300 1 487 46 46 HIS CE1 C 136.215 0.300 1 488 46 46 HIS N N 116.498 0.300 1 489 47 47 LYS H H 8.478 0.030 1 490 47 47 LYS HA H 4.091 0.030 1 491 47 47 LYS HB2 H 1.706 0.030 2 492 47 47 LYS HB3 H 1.627 0.030 2 493 47 47 LYS HG2 H 1.246 0.030 2 494 47 47 LYS HG3 H 1.177 0.030 2 495 47 47 LYS C C 174.519 0.300 1 496 47 47 LYS CA C 57.279 0.300 1 497 47 47 LYS CB C 29.709 0.300 1 498 47 47 LYS CD C 26.921 0.300 1 499 47 47 LYS CE C 39.694 0.300 1 500 47 47 LYS CG C 21.743 0.300 1 501 47 47 LYS N N 127.686 0.300 1 502 48 48 ASN H H 10.623 0.030 1 503 48 48 ASN HA H 4.839 0.030 1 504 48 48 ASN HB2 H 2.922 0.030 2 505 48 48 ASN HB3 H 2.724 0.030 2 506 48 48 ASN HD21 H 7.663 0.030 2 507 48 48 ASN HD22 H 6.904 0.030 2 508 48 48 ASN C C 175.138 0.300 1 509 48 48 ASN CA C 50.960 0.300 1 510 48 48 ASN CB C 36.975 0.300 1 511 48 48 ASN N N 118.711 0.300 1 512 48 48 ASN ND2 N 112.204 0.300 1 513 49 49 LEU H H 7.796 0.030 1 514 49 49 LEU HA H 4.103 0.030 1 515 49 49 LEU HB2 H 1.882 0.030 2 516 49 49 LEU HB3 H 1.521 0.030 2 517 49 49 LEU HD1 H 1.043 0.030 1 518 49 49 LEU HD2 H 0.991 0.030 1 519 49 49 LEU HG H 1.554 0.030 1 520 49 49 LEU C C 176.976 0.300 1 521 49 49 LEU CA C 56.381 0.300 1 522 49 49 LEU CB C 39.064 0.300 1 523 49 49 LEU CD1 C 23.944 0.300 2 524 49 49 LEU CD2 C 20.948 0.300 2 525 49 49 LEU CG C 25.400 0.300 1 526 49 49 LEU N N 124.676 0.300 1 527 50 50 ILE H H 9.052 0.030 1 528 50 50 ILE HA H 4.060 0.030 1 529 50 50 ILE HB H 1.763 0.030 1 530 50 50 ILE HD1 H 0.596 0.030 1 531 50 50 ILE HG12 H 1.298 0.030 1 532 50 50 ILE HG13 H 1.298 0.030 1 533 50 50 ILE HG2 H 0.855 0.030 1 534 50 50 ILE C C 173.983 0.300 1 535 50 50 ILE CA C 57.842 0.300 1 536 50 50 ILE CB C 35.943 0.300 1 537 50 50 ILE CD1 C 11.987 0.300 1 538 50 50 ILE CG1 C 25.667 0.300 1 539 50 50 ILE CG2 C 16.626 0.300 1 540 50 50 ILE N N 116.565 0.300 1 541 51 51 LYS H H 7.275 0.030 1 542 51 51 LYS HA H 4.143 0.030 1 543 51 51 LYS HB2 H 1.938 0.030 2 544 51 51 LYS HB3 H 1.865 0.030 2 545 51 51 LYS HD2 H 1.613 0.030 1 546 51 51 LYS HD3 H 1.613 0.030 1 547 51 51 LYS HE2 H 2.918 0.030 1 548 51 51 LYS HE3 H 2.918 0.030 1 549 51 51 LYS HG2 H 1.428 0.030 2 550 51 51 LYS HG3 H 1.377 0.030 2 551 51 51 LYS C C 175.668 0.300 1 552 51 51 LYS CA C 55.696 0.300 1 553 51 51 LYS CB C 29.767 0.300 1 554 51 51 LYS CD C 26.729 0.300 1 555 51 51 LYS CE C 39.825 0.300 1 556 51 51 LYS CG C 23.382 0.300 1 557 51 51 LYS N N 119.864 0.300 1 558 52 52 GLU H H 7.590 0.030 1 559 52 52 GLU HA H 4.319 0.030 1 560 52 52 GLU HB2 H 2.220 0.030 2 561 52 52 GLU HB3 H 1.964 0.030 2 562 52 52 GLU HG2 H 2.230 0.030 2 563 52 52 GLU HG3 H 2.088 0.030 2 564 52 52 GLU C C 173.088 0.300 1 565 52 52 GLU CA C 53.301 0.300 1 566 52 52 GLU CB C 28.778 0.300 1 567 52 52 GLU CG C 33.784 0.300 1 568 52 52 GLU N N 116.453 0.300 1 569 53 53 PHE H H 7.423 0.030 1 570 53 53 PHE HA H 3.608 0.030 1 571 53 53 PHE HB2 H 3.128 0.030 2 572 53 53 PHE HB3 H 3.081 0.030 2 573 53 53 PHE HD1 H 6.953 0.030 1 574 53 53 PHE HD2 H 6.953 0.030 1 575 53 53 PHE HE1 H 7.036 0.030 1 576 53 53 PHE HE2 H 7.036 0.030 1 577 53 53 PHE HZ H 6.946 0.030 1 578 53 53 PHE C C 170.946 0.300 1 579 53 53 PHE CA C 57.983 0.300 1 580 53 53 PHE CB C 38.913 0.300 1 581 53 53 PHE CD1 C 129.589 0.300 1 582 53 53 PHE CD2 C 129.589 0.300 1 583 53 53 PHE CE1 C 128.570 0.300 1 584 53 53 PHE CE2 C 128.570 0.300 1 585 53 53 PHE CZ C 126.305 0.300 1 586 53 53 PHE N N 120.950 0.300 1 587 54 54 LYS H H 8.385 0.030 1 588 54 54 LYS HA H 4.268 0.030 1 589 54 54 LYS HB2 H 1.243 0.030 2 590 54 54 LYS HB3 H 1.017 0.030 2 591 54 54 LYS HD2 H 1.514 0.030 2 592 54 54 LYS HD3 H 1.396 0.030 2 593 54 54 LYS HE2 H 2.927 0.030 2 594 54 54 LYS HE3 H 2.882 0.030 2 595 54 54 LYS HG2 H 1.300 0.030 2 596 54 54 LYS HG3 H 1.241 0.030 2 597 54 54 LYS C C 173.038 0.300 1 598 54 54 LYS CA C 55.263 0.300 1 599 54 54 LYS CB C 32.730 0.300 1 600 54 54 LYS CD C 27.592 0.300 1 601 54 54 LYS CE C 39.750 0.300 1 602 54 54 LYS CG C 23.333 0.300 1 603 54 54 LYS N N 128.686 0.300 1 604 55 55 TYR H H 7.083 0.030 1 605 55 55 TYR HA H 4.120 0.030 1 606 55 55 TYR HB2 H 3.024 0.030 2 607 55 55 TYR HB3 H 2.866 0.030 2 608 55 55 TYR HD1 H 6.564 0.030 1 609 55 55 TYR HD2 H 6.564 0.030 1 610 55 55 TYR HE1 H 6.494 0.030 1 611 55 55 TYR HE2 H 6.494 0.030 1 612 55 55 TYR C C 168.503 0.300 1 613 55 55 TYR CA C 55.198 0.300 1 614 55 55 TYR CB C 35.633 0.300 1 615 55 55 TYR CD1 C 131.060 0.300 1 616 55 55 TYR CD2 C 131.060 0.300 1 617 55 55 TYR CE1 C 115.616 0.300 1 618 55 55 TYR CE2 C 115.616 0.300 1 619 55 55 TYR N N 110.963 0.300 1 620 56 56 ALA H H 8.836 0.030 1 621 56 56 ALA HA H 5.293 0.030 1 622 56 56 ALA HB H 1.273 0.030 1 623 56 56 ALA C C 172.993 0.300 1 624 56 56 ALA CA C 47.088 0.300 1 625 56 56 ALA CB C 20.287 0.300 1 626 56 56 ALA N N 118.379 0.300 1 627 57 57 LEU H H 8.880 0.030 1 628 57 57 LEU HA H 4.854 0.030 1 629 57 57 LEU HB2 H 1.601 0.030 2 630 57 57 LEU HB3 H 0.424 0.030 2 631 57 57 LEU HD1 H 0.795 0.030 1 632 57 57 LEU HD2 H 0.563 0.030 1 633 57 57 LEU HG H 1.441 0.030 1 634 57 57 LEU C C 172.904 0.300 1 635 57 57 LEU CA C 50.872 0.300 1 636 57 57 LEU CB C 42.160 0.300 1 637 57 57 LEU CD1 C 23.052 0.300 2 638 57 57 LEU CD2 C 20.823 0.300 2 639 57 57 LEU CG C 24.563 0.300 1 640 57 57 LEU N N 121.382 0.300 1 641 58 58 VAL H H 8.123 0.030 1 642 58 58 VAL HA H 5.243 0.030 1 643 58 58 VAL HB H 1.396 0.030 1 644 58 58 VAL HG1 H 0.544 0.030 1 645 58 58 VAL HG2 H 0.673 0.030 1 646 58 58 VAL C C 171.929 0.300 1 647 58 58 VAL CA C 57.683 0.300 1 648 58 58 VAL CB C 33.036 0.300 1 649 58 58 VAL CG1 C 21.249 0.300 2 650 58 58 VAL CG2 C 19.082 0.300 2 651 58 58 VAL N N 120.400 0.300 1 652 59 59 TRP H H 9.316 0.030 1 653 59 59 TRP HA H 4.843 0.030 1 654 59 59 TRP HB2 H 3.215 0.030 2 655 59 59 TRP HB3 H 2.975 0.030 2 656 59 59 TRP HD1 H 7.045 0.030 1 657 59 59 TRP HE1 H 10.134 0.030 1 658 59 59 TRP HE3 H 7.621 0.030 1 659 59 59 TRP HH2 H 7.014 0.030 1 660 59 59 TRP HZ2 H 7.317 0.030 1 661 59 59 TRP HZ3 H 6.771 0.030 1 662 59 59 TRP C C 173.582 0.300 1 663 59 59 TRP CA C 54.736 0.300 1 664 59 59 TRP CB C 30.514 0.300 1 665 59 59 TRP CD1 C 124.877 0.300 1 666 59 59 TRP CE3 C 120.683 0.300 1 667 59 59 TRP CH2 C 122.548 0.300 1 668 59 59 TRP CZ2 C 111.185 0.300 1 669 59 59 TRP CZ3 C 120.560 0.300 1 670 59 59 TRP N N 127.196 0.300 1 671 59 59 TRP NE1 N 128.397 0.300 1 672 60 60 GLY H H 8.531 0.030 1 673 60 60 GLY HA2 H 4.934 0.030 2 674 60 60 GLY HA3 H 4.123 0.030 2 675 60 60 GLY C C 171.378 0.300 1 676 60 60 GLY CA C 42.587 0.300 1 677 60 60 GLY N N 110.481 0.300 1 678 61 61 LEU H H 8.188 0.030 1 679 61 61 LEU HA H 4.141 0.030 1 680 61 61 LEU HB2 H 1.670 0.030 2 681 61 61 LEU HB3 H 1.488 0.030 2 682 61 61 LEU HD1 H 0.908 0.030 1 683 61 61 LEU HD2 H 0.838 0.030 1 684 61 61 LEU HG H 1.721 0.030 1 685 61 61 LEU C C 176.897 0.300 1 686 61 61 LEU CA C 54.357 0.300 1 687 61 61 LEU CB C 39.942 0.300 1 688 61 61 LEU CD1 C 22.954 0.300 2 689 61 61 LEU CD2 C 20.711 0.300 2 690 61 61 LEU CG C 24.847 0.300 1 691 61 61 LEU N N 118.667 0.300 1 692 62 62 SER H H 8.123 0.030 1 693 62 62 SER HA H 4.284 0.030 1 694 62 62 SER HB2 H 4.128 0.030 2 695 62 62 SER HB3 H 3.841 0.030 2 696 62 62 SER C C 171.932 0.300 1 697 62 62 SER CA C 57.279 0.300 1 698 62 62 SER CB C 60.354 0.300 1 699 62 62 SER N N 110.946 0.300 1 700 63 63 VAL H H 7.174 0.030 1 701 63 63 VAL HA H 4.503 0.030 1 702 63 63 VAL HB H 2.067 0.030 1 703 63 63 VAL HG1 H 0.577 0.030 1 704 63 63 VAL HG2 H 0.747 0.030 1 705 63 63 VAL C C 173.221 0.300 1 706 63 63 VAL CA C 57.573 0.300 1 707 63 63 VAL CB C 31.826 0.300 1 708 63 63 VAL CG1 C 20.565 0.300 2 709 63 63 VAL CG2 C 16.472 0.300 2 710 63 63 VAL N N 114.625 0.300 1 711 64 64 LYS H H 8.112 0.030 1 712 64 64 LYS HA H 4.105 0.030 1 713 64 64 LYS HB2 H 1.550 0.030 1 714 64 64 LYS HB3 H 1.550 0.030 1 715 64 64 LYS HD2 H 1.515 0.030 1 716 64 64 LYS HD3 H 1.515 0.030 1 717 64 64 LYS HE2 H 2.834 0.030 2 718 64 64 LYS HG2 H 1.256 0.030 2 719 64 64 LYS HG3 H 1.122 0.030 2 720 64 64 LYS C C 174.259 0.300 1 721 64 64 LYS CA C 54.586 0.300 1 722 64 64 LYS CB C 30.837 0.300 1 723 64 64 LYS CD C 26.430 0.300 1 724 64 64 LYS CE C 39.859 0.300 1 725 64 64 LYS CG C 22.597 0.300 1 726 64 64 LYS N N 119.722 0.300 1 727 65 65 HIS H H 7.496 0.030 1 728 65 65 HIS HA H 4.497 0.030 1 729 65 65 HIS HB2 H 2.866 0.030 2 730 65 65 HIS HB3 H 2.700 0.030 2 731 65 65 HIS HD2 H 6.851 0.030 1 732 65 65 HIS HE1 H 7.744 0.030 1 733 65 65 HIS C C 170.028 0.300 1 734 65 65 HIS CA C 52.491 0.300 1 735 65 65 HIS CB C 29.149 0.300 1 736 65 65 HIS CD2 C 119.011 0.300 1 737 65 65 HIS CE1 C 135.700 0.300 1 738 65 65 HIS N N 117.336 0.300 1 739 66 66 ASN H H 8.135 0.030 1 740 66 66 ASN HA H 4.986 0.030 1 741 66 66 ASN HB2 H 2.674 0.030 2 742 66 66 ASN HB3 H 2.539 0.030 2 743 66 66 ASN HD21 H 7.378 0.030 2 744 66 66 ASN HD22 H 7.076 0.030 2 745 66 66 ASN C C 171.088 0.300 1 746 66 66 ASN CA C 47.732 0.300 1 747 66 66 ASN CB C 39.365 0.300 1 748 66 66 ASN N N 118.616 0.300 1 749 66 66 ASN ND2 N 113.091 0.300 1 750 67 67 PRO HA H 4.408 0.030 1 751 67 67 PRO HB2 H 0.588 0.030 2 752 67 67 PRO HB3 H -0.572 0.030 2 753 67 67 PRO HD2 H 3.395 0.030 2 754 67 67 PRO HD3 H 3.279 0.030 2 755 67 67 PRO HG2 H 1.416 0.030 2 756 67 67 PRO HG3 H 1.299 0.030 2 757 67 67 PRO C C 173.325 0.300 1 758 67 67 PRO CA C 60.535 0.300 1 759 67 67 PRO CB C 31.065 0.300 1 760 67 67 PRO CD C 47.230 0.300 1 761 67 67 PRO CG C 20.910 0.300 1 762 68 68 GLN H H 8.323 0.030 1 763 68 68 GLN HA H 4.295 0.030 1 764 68 68 GLN HB2 H 2.090 0.030 2 765 68 68 GLN HB3 H 1.552 0.030 2 766 68 68 GLN HE21 H 7.301 0.030 2 767 68 68 GLN HE22 H 7.054 0.030 2 768 68 68 GLN HG2 H 2.241 0.030 2 769 68 68 GLN HG3 H 2.111 0.030 2 770 68 68 GLN C C 172.005 0.300 1 771 68 68 GLN CA C 51.805 0.300 1 772 68 68 GLN CB C 30.014 0.300 1 773 68 68 GLN CG C 32.115 0.300 1 774 68 68 GLN N N 118.089 0.300 1 775 68 68 GLN NE2 N 112.278 0.300 1 776 69 69 LYS H H 8.268 0.030 1 777 69 69 LYS HA H 4.907 0.030 1 778 69 69 LYS HB2 H 1.326 0.030 2 779 69 69 LYS HB3 H 1.276 0.030 2 780 69 69 LYS HD2 H 0.848 0.030 1 781 69 69 LYS HD3 H 0.848 0.030 1 782 69 69 LYS HE2 H 2.000 0.030 2 783 69 69 LYS HE3 H 1.956 0.030 2 784 69 69 LYS HG2 H 0.925 0.030 2 785 69 69 LYS HG3 H 0.840 0.030 2 786 69 69 LYS C C 174.226 0.300 1 787 69 69 LYS CA C 53.598 0.300 1 788 69 69 LYS CB C 30.096 0.300 1 789 69 69 LYS CD C 26.842 0.300 1 790 69 69 LYS CE C 38.623 0.300 1 791 69 69 LYS CG C 22.438 0.300 1 792 69 69 LYS N N 125.766 0.300 1 793 70 70 VAL H H 9.409 0.030 1 794 70 70 VAL HA H 4.723 0.030 1 795 70 70 VAL HB H 2.034 0.030 1 796 70 70 VAL HG1 H 0.572 0.030 1 797 70 70 VAL HG2 H -0.024 0.030 1 798 70 70 VAL C C 172.498 0.300 1 799 70 70 VAL CA C 56.680 0.300 1 800 70 70 VAL CB C 33.332 0.300 1 801 70 70 VAL CG1 C 17.794 0.300 2 802 70 70 VAL CG2 C 17.718 0.300 2 803 70 70 VAL N N 120.660 0.300 1 804 71 71 GLY H H 8.445 0.030 1 805 71 71 GLY HA2 H 4.961 0.030 2 806 71 71 GLY HA3 H 3.898 0.030 2 807 71 71 GLY C C 172.669 0.300 1 808 71 71 GLY CA C 40.896 0.300 1 809 71 71 GLY N N 106.755 0.300 1 810 72 72 LYS H H 8.573 0.030 1 811 72 72 LYS HA H 3.454 0.030 1 812 72 72 LYS HB2 H 1.355 0.030 2 813 72 72 LYS HB3 H 1.286 0.030 2 814 72 72 LYS HD2 H 1.502 0.030 2 815 72 72 LYS HD3 H 1.314 0.030 2 816 72 72 LYS HE2 H 2.870 0.030 1 817 72 72 LYS HE3 H 2.870 0.030 1 818 72 72 LYS HG2 H 1.174 0.030 2 819 72 72 LYS HG3 H 1.128 0.030 2 820 72 72 LYS C C 172.853 0.300 1 821 72 72 LYS CA C 56.108 0.300 1 822 72 72 LYS CB C 29.993 0.300 1 823 72 72 LYS CD C 27.358 0.300 1 824 72 72 LYS CE C 39.650 0.300 1 825 72 72 LYS CG C 21.569 0.300 1 826 72 72 LYS N N 114.685 0.300 1 827 73 73 ASP H H 8.517 0.030 1 828 73 73 ASP HA H 4.543 0.030 1 829 73 73 ASP HB2 H 2.644 0.030 1 830 73 73 ASP HB3 H 2.644 0.030 1 831 73 73 ASP C C 173.041 0.300 1 832 73 73 ASP CA C 51.118 0.300 1 833 73 73 ASP CB C 38.311 0.300 1 834 73 73 ASP N N 115.449 0.300 1 835 74 74 HIS H H 7.173 0.030 1 836 74 74 HIS HA H 4.084 0.030 1 837 74 74 HIS HB2 H 3.046 0.030 2 838 74 74 HIS HB3 H 2.969 0.030 2 839 74 74 HIS HD2 H 6.184 0.030 1 840 74 74 HIS HE1 H 7.672 0.030 1 841 74 74 HIS C C 172.466 0.300 1 842 74 74 HIS CA C 55.483 0.300 1 843 74 74 HIS CB C 29.868 0.300 1 844 74 74 HIS CD2 C 113.851 0.300 1 845 74 74 HIS CE1 C 137.578 0.300 1 846 74 74 HIS N N 120.387 0.300 1 847 75 75 THR H H 7.573 0.030 1 848 75 75 THR HA H 3.562 0.030 1 849 75 75 THR HB H 3.650 0.030 1 850 75 75 THR HG2 H 0.829 0.030 1 851 75 75 THR C C 170.555 0.300 1 852 75 75 THR CA C 61.656 0.300 1 853 75 75 THR CB C 66.449 0.300 1 854 75 75 THR CG2 C 18.982 0.300 1 855 75 75 THR N N 123.519 0.300 1 856 76 76 LEU H H 8.300 0.030 1 857 76 76 LEU HA H 4.187 0.030 1 858 76 76 LEU HB2 H 1.759 0.030 2 859 76 76 LEU HB3 H 1.496 0.030 2 860 76 76 LEU HD1 H 0.545 0.030 1 861 76 76 LEU HD2 H 0.851 0.030 1 862 76 76 LEU HG H 1.623 0.030 1 863 76 76 LEU C C 174.153 0.300 1 864 76 76 LEU CA C 52.201 0.300 1 865 76 76 LEU CB C 40.188 0.300 1 866 76 76 LEU CD1 C 23.399 0.300 2 867 76 76 LEU CD2 C 22.260 0.300 2 868 76 76 LEU CG C 25.029 0.300 1 869 76 76 LEU N N 127.705 0.300 1 870 77 77 GLU H H 9.006 0.030 1 871 77 77 GLU HA H 4.295 0.030 1 872 77 77 GLU HB2 H 2.031 0.030 2 873 77 77 GLU HB3 H 1.723 0.030 2 874 77 77 GLU HG2 H 2.037 0.030 2 875 77 77 GLU HG3 H 1.992 0.030 2 876 77 77 GLU C C 172.035 0.300 1 877 77 77 GLU CA C 51.734 0.300 1 878 77 77 GLU CB C 30.671 0.300 1 879 77 77 GLU CG C 34.177 0.300 1 880 77 77 GLU N N 120.330 0.300 1 881 78 78 ASP H H 8.375 0.030 1 882 78 78 ASP HA H 4.289 0.030 1 883 78 78 ASP HB2 H 2.695 0.030 1 884 78 78 ASP HB3 H 2.695 0.030 1 885 78 78 ASP C C 174.522 0.300 1 886 78 78 ASP CA C 54.779 0.300 1 887 78 78 ASP CB C 39.200 0.300 1 888 78 78 ASP N N 116.751 0.300 1 889 79 79 GLU H H 9.867 0.030 1 890 79 79 GLU HA H 3.685 0.030 1 891 79 79 GLU HB2 H 2.718 0.030 2 892 79 79 GLU HB3 H 2.431 0.030 2 893 79 79 GLU HG2 H 2.281 0.030 2 894 79 79 GLU HG3 H 1.915 0.030 2 895 79 79 GLU C C 172.755 0.300 1 896 79 79 GLU CA C 57.384 0.300 1 897 79 79 GLU CB C 24.429 0.300 1 898 79 79 GLU CG C 36.436 0.300 1 899 79 79 GLU N N 119.409 0.300 1 900 80 80 ASP H H 8.212 0.030 1 901 80 80 ASP HA H 4.833 0.030 1 902 80 80 ASP HB2 H 2.875 0.030 2 903 80 80 ASP HB3 H 2.383 0.030 2 904 80 80 ASP C C 171.935 0.300 1 905 80 80 ASP CA C 53.900 0.300 1 906 80 80 ASP CB C 39.633 0.300 1 907 80 80 ASP N N 121.227 0.300 1 908 81 81 VAL H H 8.638 0.030 1 909 81 81 VAL HA H 5.055 0.030 1 910 81 81 VAL HB H 2.205 0.030 1 911 81 81 VAL HG1 H 0.601 0.030 1 912 81 81 VAL HG2 H 1.094 0.030 1 913 81 81 VAL C C 172.826 0.300 1 914 81 81 VAL CA C 57.723 0.300 1 915 81 81 VAL CB C 31.767 0.300 1 916 81 81 VAL CG1 C 20.664 0.300 2 917 81 81 VAL CG2 C 19.576 0.300 2 918 81 81 VAL N N 118.946 0.300 1 919 82 82 ILE H H 9.007 0.030 1 920 82 82 ILE HA H 5.789 0.030 1 921 82 82 ILE HB H 1.041 0.030 1 922 82 82 ILE HD1 H 0.310 0.030 1 923 82 82 ILE HG12 H 1.454 0.030 2 924 82 82 ILE HG13 H 0.555 0.030 2 925 82 82 ILE HG2 H 0.143 0.030 1 926 82 82 ILE C C 170.143 0.300 1 927 82 82 ILE CA C 55.824 0.300 1 928 82 82 ILE CB C 41.574 0.300 1 929 82 82 ILE CD1 C 13.418 0.300 1 930 82 82 ILE CG1 C 27.793 0.300 1 931 82 82 ILE CG2 C 14.384 0.300 1 932 82 82 ILE N N 124.391 0.300 1 933 83 83 GLN H H 9.415 0.030 1 934 83 83 GLN HA H 4.815 0.030 1 935 83 83 GLN HB2 H 2.243 0.030 1 936 83 83 GLN HB3 H 2.243 0.030 1 937 83 83 GLN HE21 H 7.232 0.030 2 938 83 83 GLN HE22 H 6.897 0.030 2 939 83 83 GLN HG2 H 2.644 0.030 2 940 83 83 GLN HG3 H 1.825 0.030 2 941 83 83 GLN C C 172.719 0.300 1 942 83 83 GLN CA C 52.016 0.300 1 943 83 83 GLN CB C 32.094 0.300 1 944 83 83 GLN CG C 31.867 0.300 1 945 83 83 GLN N N 127.774 0.300 1 946 83 83 GLN NE2 N 108.600 0.300 1 947 84 84 ILE H H 8.878 0.030 1 948 84 84 ILE HA H 4.074 0.030 1 949 84 84 ILE HB H 2.104 0.030 1 950 84 84 ILE HD1 H 0.911 0.030 1 951 84 84 ILE HG12 H 1.660 0.030 1 952 84 84 ILE HG13 H 1.660 0.030 1 953 84 84 ILE HG2 H 0.830 0.030 1 954 84 84 ILE C C 173.096 0.300 1 955 84 84 ILE CA C 57.372 0.300 1 956 84 84 ILE CB C 34.771 0.300 1 957 84 84 ILE CD1 C 8.832 0.300 1 958 84 84 ILE CG1 C 25.032 0.300 1 959 84 84 ILE CG2 C 15.308 0.300 1 960 84 84 ILE N N 126.673 0.300 1 961 85 85 VAL H H 8.562 0.030 1 962 85 85 VAL HA H 3.914 0.030 1 963 85 85 VAL HB H 0.510 0.030 1 964 85 85 VAL HG1 H 0.483 0.030 1 965 85 85 VAL HG2 H 0.453 0.030 1 966 85 85 VAL C C 172.438 0.300 1 967 85 85 VAL CA C 60.112 0.300 1 968 85 85 VAL CB C 28.964 0.300 1 969 85 85 VAL CG1 C 18.756 0.300 2 970 85 85 VAL CG2 C 18.471 0.300 2 971 85 85 VAL N N 130.400 0.300 1 972 86 86 LYS H H 8.399 0.030 1 973 86 86 LYS HA H 4.640 0.030 1 974 86 86 LYS HB2 H 1.873 0.030 2 975 86 86 LYS HB3 H 1.553 0.030 2 976 86 86 LYS HD2 H 1.546 0.030 1 977 86 86 LYS HD3 H 1.546 0.030 1 978 86 86 LYS HE2 H 2.815 0.030 2 979 86 86 LYS HE3 H 2.709 0.030 2 980 86 86 LYS HG2 H 1.337 0.030 2 981 86 86 LYS HG3 H 0.951 0.030 2 982 86 86 LYS C C 174.388 0.300 1 983 86 86 LYS CA C 53.301 0.300 1 984 86 86 LYS CB C 32.587 0.300 1 985 86 86 LYS CD C 27.242 0.300 1 986 86 86 LYS CE C 39.549 0.300 1 987 86 86 LYS CG C 23.684 0.300 1 988 86 86 LYS N N 126.582 0.300 1 989 87 87 LYS H H 8.485 0.030 1 990 87 87 LYS HA H 3.923 0.030 1 991 87 87 LYS HB2 H 1.756 0.030 2 992 87 87 LYS HB3 H 1.623 0.030 2 993 87 87 LYS HD2 H 1.615 0.030 2 994 87 87 LYS HD3 H 1.555 0.030 2 995 87 87 LYS HE2 H 2.912 0.030 2 996 87 87 LYS HE3 H 2.899 0.030 2 997 87 87 LYS HG2 H 1.237 0.030 2 998 87 87 LYS HG3 H 1.178 0.030 2 999 87 87 LYS C C 174.196 0.300 1 1000 87 87 LYS CA C 55.171 0.300 1 1001 87 87 LYS CB C 31.274 0.300 1 1002 87 87 LYS CD C 27.282 0.300 1 1003 87 87 LYS CE C 39.878 0.300 1 1004 87 87 LYS CG C 23.283 0.300 1 1005 87 87 LYS N N 119.203 0.300 1 1006 89 89 GLY HA2 H 4.034 0.030 1 1007 89 89 GLY HA3 H 4.034 0.030 1 1008 89 89 GLY CA C 42.366 0.300 1 1009 90 90 PRO HA H 4.369 0.030 1 1010 90 90 PRO HB2 H 2.195 0.030 2 1011 90 90 PRO HB3 H 1.874 0.030 2 1012 90 90 PRO HD2 H 3.539 0.030 2 1013 90 90 PRO HD3 H 3.513 0.030 2 1014 90 90 PRO HG2 H 1.919 0.030 1 1015 90 90 PRO HG3 H 1.919 0.030 1 1016 90 90 PRO CA C 61.070 0.300 1 1017 90 90 PRO CB C 29.818 0.300 1 1018 90 90 PRO CD C 47.423 0.300 1 1019 90 90 PRO CG C 24.794 0.300 1 stop_ save_