data_10246 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structures of the C2H2 type zinc finger domain of human Transcriptional repressor CTCF ; _BMRB_accession_number 10246 _BMRB_flat_file_name bmr10246.str _Entry_type new _Submission_date 2008-10-24 _Accession_date 2008-10-28 _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 Saito K. . . 3 Koshiba S. . . 4 Inoue M. . . 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" 439 "13C chemical shifts" 326 "15N chemical shifts" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-11-03 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structures of the C2H2 type zinc finger domain of human Transcriptional repressor CTCF ; _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 Saito K. . . 3 Koshiba S. . . 4 Inoue M. . . 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 'Transcriptional repressor CTCF' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Transcriptional repressor CTCF' $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 'C2H2 type zinc finger domain' _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; GSSGSSGRTHTGEKPYACSH CDKTFRQKQLLDMHFKRYHD PNFVPAAFVCSKCGKTFTRR NTMARHADNCAGPDGVEGEN SGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ARG 9 THR 10 HIS 11 THR 12 GLY 13 GLU 14 LYS 15 PRO 16 TYR 17 ALA 18 CYS 19 SER 20 HIS 21 CYS 22 ASP 23 LYS 24 THR 25 PHE 26 ARG 27 GLN 28 LYS 29 GLN 30 LEU 31 LEU 32 ASP 33 MET 34 HIS 35 PHE 36 LYS 37 ARG 38 TYR 39 HIS 40 ASP 41 PRO 42 ASN 43 PHE 44 VAL 45 PRO 46 ALA 47 ALA 48 PHE 49 VAL 50 CYS 51 SER 52 LYS 53 CYS 54 GLY 55 LYS 56 THR 57 PHE 58 THR 59 ARG 60 ARG 61 ASN 62 THR 63 MET 64 ALA 65 ARG 66 HIS 67 ALA 68 ASP 69 ASN 70 CYS 71 ALA 72 GLY 73 PRO 74 ASP 75 GLY 76 VAL 77 GLU 78 GLY 79 GLU 80 ASN 81 SER 82 GLY 83 PRO 84 SER 85 SER 86 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 1X6H "Solution Structures Of The C2h2 Type Zinc Finger Domain Of Human Transcriptional Repressor Ctcf" 100.00 86 100.00 100.00 3.01e-56 DBJ BAE88629 "unnamed protein product [Macaca fascicularis]" 87.21 327 98.67 98.67 1.69e-46 DBJ BAE90237 "unnamed protein product [Macaca fascicularis]" 87.21 218 98.67 98.67 2.99e-49 REF XP_003917105 "PREDICTED: transcriptional repressor CTCF-like isoform X1 [Papio anubis]" 87.21 218 98.67 98.67 2.99e-49 REF XP_009194954 "PREDICTED: transcriptional repressor CTCF-like isoform X2 [Papio anubis]" 87.21 216 98.67 98.67 2.89e-49 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 . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Dec 20 05:48:03 2006 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN N 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single coordination 'Transcriptional repressor CTCF' 18 CYS SG 'ZINC ION No.1' . . ZN single coordination 'Transcriptional repressor CTCF' 21 CYS SG 'ZINC ION No.1' . . ZN single coordination 'Transcriptional repressor CTCF' 34 HIS NE2 'ZINC ION No.1' . . ZN single coordination 'Transcriptional repressor CTCF' 39 HIS NE2 'ZINC ION No.1' . . ZN single coordination 'Transcriptional repressor CTCF' 50 CYS SG 'ZINC ION No.2' . . ZN single coordination 'Transcriptional repressor CTCF' 53 CYS SG 'ZINC ION No.2' . . ZN single coordination 'Transcriptional repressor CTCF' 66 HIS NE2 'ZINC ION No.2' . . ZN single coordination 'Transcriptional repressor CTCF' 70 CYS SG 'ZINC ION No.2' . . ZN stop_ loop_ _Deleted_atom_mol_system_component_name _Deleted_atom_residue_seq_code _Deleted_atom_residue_label _Deleted_atom_name 'Transcriptional repressor CTCF' 18 CYS HG 'Transcriptional repressor CTCF' 21 CYS HG 'Transcriptional repressor CTCF' 34 HIS HE2 'Transcriptional repressor CTCF' 39 HIS HE2 'Transcriptional repressor CTCF' 50 CYS HG 'Transcriptional repressor CTCF' 53 CYS HG 'Transcriptional repressor CTCF' 66 HIS HE2 'Transcriptional repressor CTCF' 70 CYS HG 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 P040719-09 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 1.5 mM '[U-13C; U-15N]' 'd-Tris HCl' 20 mM . NaCl 100 mM . d-DTT 5 mM . NaN3 0.02 % . ZnCl2 10 uM . 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 0.9295 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 'Guentert, 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 'Transcriptional repressor CTCF' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 8 8 ARG HA H 4.432 0.030 1 2 8 8 ARG HB2 H 1.853 0.030 2 3 8 8 ARG HB3 H 1.757 0.030 2 4 8 8 ARG HD2 H 3.202 0.030 2 5 8 8 ARG HG2 H 1.610 0.030 1 6 8 8 ARG HG3 H 1.610 0.030 1 7 8 8 ARG CA C 56.069 0.300 1 8 8 8 ARG CB C 30.974 0.300 1 9 8 8 ARG CD C 43.396 0.300 1 10 8 8 ARG CG C 27.079 0.300 1 11 9 9 THR HG2 H 1.169 0.030 1 12 9 9 THR CB C 69.816 0.300 1 13 9 9 THR CG2 C 21.572 0.300 1 14 10 10 HIS HA H 4.730 0.030 1 15 10 10 HIS HB2 H 3.156 0.030 2 16 10 10 HIS HB3 H 3.095 0.030 2 17 10 10 HIS HD2 H 7.017 0.030 1 18 10 10 HIS HE1 H 7.818 0.030 1 19 10 10 HIS CA C 56.345 0.300 1 20 10 10 HIS CB C 31.058 0.300 1 21 10 10 HIS CD2 C 120.059 0.300 1 22 10 10 HIS CE1 C 138.475 0.300 1 23 11 11 THR HG2 H 1.169 0.030 1 24 11 11 THR CB C 69.816 0.300 1 25 11 11 THR CG2 C 21.572 0.300 1 26 12 12 GLY HA2 H 3.978 0.030 2 27 12 12 GLY HA3 H 3.978 0.030 2 28 12 12 GLY CA C 45.442 0.300 1 29 13 13 GLU H H 8.243 0.030 1 30 13 13 GLU HA H 4.235 0.030 1 31 13 13 GLU HB2 H 2.037 0.030 2 32 13 13 GLU HB3 H 1.937 0.030 2 33 13 13 GLU HG2 H 2.275 0.030 1 34 13 13 GLU HG3 H 2.275 0.030 1 35 13 13 GLU CA C 56.898 0.300 1 36 13 13 GLU CB C 30.495 0.300 1 37 13 13 GLU CG C 36.461 0.300 1 38 13 13 GLU N N 120.364 0.300 1 39 14 14 LYS H H 8.276 0.030 1 40 14 14 LYS HA H 4.528 0.030 1 41 14 14 LYS HB2 H 1.620 0.030 2 42 14 14 LYS HB3 H 1.549 0.030 2 43 14 14 LYS HD2 H 1.590 0.030 2 44 14 14 LYS HD3 H 1.527 0.030 2 45 14 14 LYS HE2 H 2.912 0.030 1 46 14 14 LYS HE3 H 2.912 0.030 1 47 14 14 LYS HG2 H 1.342 0.030 2 48 14 14 LYS HG3 H 1.216 0.030 2 49 14 14 LYS CA C 54.009 0.300 1 50 14 14 LYS CB C 32.667 0.300 1 51 14 14 LYS CD C 29.392 0.300 1 52 14 14 LYS CE C 42.149 0.300 1 53 14 14 LYS CG C 24.819 0.300 1 54 14 14 LYS N N 121.981 0.300 1 55 15 15 PRO HA H 4.347 0.030 1 56 15 15 PRO HB2 H 2.041 0.030 2 57 15 15 PRO HB3 H 1.465 0.030 2 58 15 15 PRO HD2 H 3.689 0.030 2 59 15 15 PRO HD3 H 3.614 0.030 2 60 15 15 PRO HG2 H 1.874 0.030 2 61 15 15 PRO HG3 H 1.736 0.030 2 62 15 15 PRO CA C 63.237 0.300 1 63 15 15 PRO CB C 32.365 0.300 1 64 15 15 PRO CD C 50.364 0.300 1 65 15 15 PRO CG C 26.836 0.300 1 66 16 16 TYR H H 8.234 0.030 1 67 16 16 TYR HA H 4.508 0.030 1 68 16 16 TYR HB2 H 2.950 0.030 2 69 16 16 TYR HB3 H 2.828 0.030 2 70 16 16 TYR HD1 H 7.030 0.030 1 71 16 16 TYR HD2 H 7.030 0.030 1 72 16 16 TYR HE1 H 6.888 0.030 1 73 16 16 TYR HE2 H 6.888 0.030 1 74 16 16 TYR C C 174.453 0.300 1 75 16 16 TYR CA C 58.076 0.300 1 76 16 16 TYR CB C 38.346 0.300 1 77 16 16 TYR CD1 C 133.152 0.300 1 78 16 16 TYR CD2 C 133.152 0.300 1 79 16 16 TYR CE1 C 118.504 0.300 1 80 16 16 TYR CE2 C 118.504 0.300 1 81 16 16 TYR N N 118.751 0.300 1 82 17 17 ALA H H 8.567 0.030 1 83 17 17 ALA HA H 4.754 0.030 1 84 17 17 ALA HB H 1.395 0.030 1 85 17 17 ALA C C 176.249 0.300 1 86 17 17 ALA CA C 51.274 0.300 1 87 17 17 ALA CB C 20.625 0.300 1 88 17 17 ALA N N 127.897 0.300 1 89 18 18 CYS H H 8.464 0.030 1 90 18 18 CYS HA H 4.538 0.030 1 91 18 18 CYS HB2 H 3.382 0.030 2 92 18 18 CYS HB3 H 2.779 0.030 2 93 18 18 CYS C C 175.739 0.300 1 94 18 18 CYS CA C 60.966 0.300 1 95 18 18 CYS CB C 29.435 0.300 1 96 18 18 CYS N N 125.366 0.300 1 97 19 19 SER H H 8.439 0.030 1 98 19 19 SER HA H 4.426 0.030 1 99 19 19 SER HB2 H 4.131 0.030 2 100 19 19 SER HB3 H 3.940 0.030 2 101 19 19 SER C C 175.890 0.300 1 102 19 19 SER CA C 60.085 0.300 1 103 19 19 SER CB C 64.097 0.300 1 104 19 19 SER N N 121.912 0.300 1 105 20 20 HIS H H 9.949 0.030 1 106 20 20 HIS HA H 4.579 0.030 1 107 20 20 HIS HB2 H 2.521 0.030 2 108 20 20 HIS HB3 H 1.449 0.030 2 109 20 20 HIS HD2 H 6.983 0.030 1 110 20 20 HIS HE1 H 7.829 0.030 1 111 20 20 HIS C C 174.670 0.300 1 112 20 20 HIS CA C 57.354 0.300 1 113 20 20 HIS CB C 30.787 0.300 1 114 20 20 HIS CD2 C 118.441 0.300 1 115 20 20 HIS CE1 C 138.908 0.300 1 116 20 20 HIS N N 126.154 0.300 1 117 21 21 CYS H H 7.972 0.030 1 118 21 21 CYS HA H 4.947 0.030 1 119 21 21 CYS HB2 H 3.403 0.030 2 120 21 21 CYS HB3 H 3.329 0.030 2 121 21 21 CYS C C 172.879 0.300 1 122 21 21 CYS CA C 58.891 0.300 1 123 21 21 CYS CB C 29.766 0.300 1 124 21 21 CYS N N 119.638 0.300 1 125 22 22 ASP H H 8.167 0.030 1 126 22 22 ASP HA H 4.668 0.030 1 127 22 22 ASP HB2 H 2.863 0.030 2 128 22 22 ASP HB3 H 2.694 0.030 2 129 22 22 ASP C C 176.857 0.300 1 130 22 22 ASP CA C 54.587 0.300 1 131 22 22 ASP CB C 40.758 0.300 1 132 22 22 ASP N N 115.180 0.300 1 133 23 23 LYS H H 8.407 0.030 1 134 23 23 LYS HA H 4.085 0.030 1 135 23 23 LYS HB2 H 1.321 0.030 2 136 23 23 LYS HB3 H 1.211 0.030 2 137 23 23 LYS HD2 H 1.516 0.030 2 138 23 23 LYS HD3 H 1.451 0.030 2 139 23 23 LYS HE2 H 2.966 0.030 2 140 23 23 LYS HG2 H 1.459 0.030 1 141 23 23 LYS HG3 H 1.459 0.030 1 142 23 23 LYS C C 175.732 0.300 1 143 23 23 LYS CA C 57.537 0.300 1 144 23 23 LYS CB C 33.593 0.300 1 145 23 23 LYS CD C 28.605 0.300 1 146 23 23 LYS CE C 42.476 0.300 1 147 23 23 LYS CG C 26.198 0.300 1 148 23 23 LYS N N 122.302 0.300 1 149 24 24 THR H H 7.462 0.030 1 150 24 24 THR HA H 5.018 0.030 1 151 24 24 THR HB H 3.960 0.030 1 152 24 24 THR HG2 H 1.089 0.030 1 153 24 24 THR C C 173.047 0.300 1 154 24 24 THR CA C 59.500 0.300 1 155 24 24 THR CB C 71.795 0.300 1 156 24 24 THR CG2 C 21.668 0.300 1 157 24 24 THR N N 110.405 0.300 1 158 25 25 PHE H H 8.750 0.030 1 159 25 25 PHE HA H 4.886 0.030 1 160 25 25 PHE HB2 H 3.279 0.030 2 161 25 25 PHE HB3 H 2.737 0.030 2 162 25 25 PHE HD1 H 7.228 0.030 1 163 25 25 PHE HD2 H 7.228 0.030 1 164 25 25 PHE HE1 H 6.870 0.030 1 165 25 25 PHE HE2 H 6.870 0.030 1 166 25 25 PHE HZ H 6.210 0.030 1 167 25 25 PHE C C 175.982 0.300 1 168 25 25 PHE CA C 57.301 0.300 1 169 25 25 PHE CB C 44.782 0.300 1 170 25 25 PHE CD1 C 132.358 0.300 1 171 25 25 PHE CD2 C 132.358 0.300 1 172 25 25 PHE CE1 C 130.810 0.300 1 173 25 25 PHE CE2 C 130.810 0.300 1 174 25 25 PHE CZ C 129.216 0.300 1 175 25 25 PHE N N 116.161 0.300 1 176 26 26 ARG HA H 4.550 0.030 1 177 26 26 ARG HB2 H 2.086 0.030 2 178 26 26 ARG HB3 H 1.962 0.030 2 179 26 26 ARG HD2 H 3.298 0.030 1 180 26 26 ARG HD3 H 3.298 0.030 1 181 26 26 ARG HG2 H 1.859 0.030 2 182 26 26 ARG HG3 H 1.819 0.030 2 183 26 26 ARG C C 175.820 0.300 1 184 26 26 ARG CA C 57.830 0.300 1 185 26 26 ARG CB C 31.465 0.300 1 186 26 26 ARG CD C 43.293 0.300 1 187 26 26 ARG CG C 28.219 0.300 1 188 27 27 GLN H H 7.052 0.030 1 189 27 27 GLN HA H 4.820 0.030 1 190 27 27 GLN HB2 H 2.344 0.030 2 191 27 27 GLN HB3 H 1.816 0.030 2 192 27 27 GLN HE21 H 7.577 0.030 2 193 27 27 GLN HE22 H 6.908 0.030 2 194 27 27 GLN HG2 H 2.514 0.030 2 195 27 27 GLN HG3 H 2.383 0.030 2 196 27 27 GLN C C 175.929 0.300 1 197 27 27 GLN CA C 53.971 0.300 1 198 27 27 GLN CB C 32.968 0.300 1 199 27 27 GLN CG C 33.750 0.300 1 200 27 27 GLN N N 111.833 0.300 1 201 27 27 GLN NE2 N 111.444 0.300 1 202 28 28 LYS H H 8.616 0.030 1 203 28 28 LYS HA H 3.013 0.030 1 204 28 28 LYS HB2 H 1.499 0.030 2 205 28 28 LYS HB3 H 1.149 0.030 2 206 28 28 LYS HD2 H 1.659 0.030 2 207 28 28 LYS HD3 H 1.448 0.030 2 208 28 28 LYS HE2 H 2.985 0.030 1 209 28 28 LYS HE3 H 2.985 0.030 1 210 28 28 LYS HG2 H 1.292 0.030 2 211 28 28 LYS HG3 H 1.109 0.030 2 212 28 28 LYS C C 177.891 0.300 1 213 28 28 LYS CA C 59.351 0.300 1 214 28 28 LYS CB C 31.901 0.300 1 215 28 28 LYS CD C 28.552 0.300 1 216 28 28 LYS CE C 42.476 0.300 1 217 28 28 LYS CG C 24.741 0.300 1 218 28 28 LYS N N 127.969 0.300 1 219 29 29 GLN H H 9.039 0.030 1 220 29 29 GLN HA H 4.110 0.030 1 221 29 29 GLN HB2 H 2.092 0.030 2 222 29 29 GLN HB3 H 1.973 0.030 2 223 29 29 GLN HE21 H 7.494 0.030 2 224 29 29 GLN HE22 H 6.887 0.030 2 225 29 29 GLN HG2 H 2.420 0.030 1 226 29 29 GLN HG3 H 2.420 0.030 1 227 29 29 GLN C C 178.275 0.300 1 228 29 29 GLN CA C 59.073 0.300 1 229 29 29 GLN CB C 27.673 0.300 1 230 29 29 GLN CG C 33.564 0.300 1 231 29 29 GLN N N 116.426 0.300 1 232 29 29 GLN NE2 N 111.540 0.300 1 233 30 30 LEU H H 6.687 0.030 1 234 30 30 LEU HA H 4.105 0.030 1 235 30 30 LEU HB2 H 1.991 0.030 2 236 30 30 LEU HB3 H 1.641 0.030 2 237 30 30 LEU HD1 H 1.206 0.030 1 238 30 30 LEU HD2 H 0.979 0.030 1 239 30 30 LEU HG H 1.747 0.030 1 240 30 30 LEU C C 179.455 0.300 1 241 30 30 LEU CA C 56.878 0.300 1 242 30 30 LEU CB C 41.552 0.300 1 243 30 30 LEU CD1 C 26.292 0.300 2 244 30 30 LEU CD2 C 22.302 0.300 2 245 30 30 LEU CG C 27.608 0.300 1 246 30 30 LEU N N 116.469 0.300 1 247 31 31 LEU H H 6.875 0.030 1 248 31 31 LEU HA H 3.174 0.030 1 249 31 31 LEU HB2 H 2.003 0.030 2 250 31 31 LEU HB3 H 1.247 0.030 2 251 31 31 LEU HD1 H 1.144 0.030 1 252 31 31 LEU HD2 H 0.999 0.030 1 253 31 31 LEU HG H 1.683 0.030 1 254 31 31 LEU C C 177.599 0.300 1 255 31 31 LEU CA C 57.829 0.300 1 256 31 31 LEU CB C 39.945 0.300 1 257 31 31 LEU CD1 C 22.403 0.300 2 258 31 31 LEU CD2 C 26.847 0.300 2 259 31 31 LEU CG C 27.705 0.300 1 260 31 31 LEU N N 122.863 0.300 1 261 32 32 ASP H H 8.429 0.030 1 262 32 32 ASP HA H 4.356 0.030 1 263 32 32 ASP HB2 H 2.676 0.030 2 264 32 32 ASP HB3 H 2.625 0.030 2 265 32 32 ASP C C 179.142 0.300 1 266 32 32 ASP CA C 57.830 0.300 1 267 32 32 ASP CB C 39.978 0.300 1 268 32 32 ASP N N 120.350 0.300 1 269 33 33 MET H H 7.738 0.030 1 270 33 33 MET HA H 4.167 0.030 1 271 33 33 MET HB2 H 2.105 0.030 1 272 33 33 MET HB3 H 2.105 0.030 1 273 33 33 MET HE H 2.100 0.030 1 274 33 33 MET HG2 H 2.744 0.030 2 275 33 33 MET HG3 H 2.640 0.030 2 276 33 33 MET C C 178.463 0.300 1 277 33 33 MET CA C 58.454 0.300 1 278 33 33 MET CB C 32.924 0.300 1 279 33 33 MET CE C 17.055 0.300 1 280 33 33 MET CG C 32.090 0.300 1 281 33 33 MET N N 118.109 0.300 1 282 34 34 HIS H H 7.632 0.030 1 283 34 34 HIS HA H 4.396 0.030 1 284 34 34 HIS HB2 H 3.325 0.030 2 285 34 34 HIS HB3 H 3.051 0.030 2 286 34 34 HIS HD2 H 7.355 0.030 1 287 34 34 HIS HE1 H 7.577 0.030 1 288 34 34 HIS C C 176.258 0.300 1 289 34 34 HIS CA C 59.715 0.300 1 290 34 34 HIS CB C 28.594 0.300 1 291 34 34 HIS CD2 C 127.882 0.300 1 292 34 34 HIS CE1 C 138.837 0.300 1 293 34 34 HIS N N 120.242 0.300 1 294 35 35 PHE H H 9.373 0.030 1 295 35 35 PHE HA H 3.726 0.030 1 296 35 35 PHE HB2 H 3.278 0.030 2 297 35 35 PHE HB3 H 3.173 0.030 2 298 35 35 PHE HD1 H 7.286 0.030 1 299 35 35 PHE HD2 H 7.286 0.030 1 300 35 35 PHE HE1 H 7.116 0.030 1 301 35 35 PHE HE2 H 7.116 0.030 1 302 35 35 PHE HZ H 6.829 0.030 1 303 35 35 PHE C C 178.043 0.300 1 304 35 35 PHE CA C 62.870 0.300 1 305 35 35 PHE CB C 39.846 0.300 1 306 35 35 PHE CD1 C 132.100 0.300 1 307 35 35 PHE CD2 C 132.100 0.300 1 308 35 35 PHE CE1 C 131.585 0.300 1 309 35 35 PHE CE2 C 131.585 0.300 1 310 35 35 PHE CZ C 129.679 0.300 1 311 35 35 PHE N N 121.691 0.300 1 312 36 36 LYS H H 7.861 0.030 1 313 36 36 LYS HA H 4.139 0.030 1 314 36 36 LYS HB2 H 1.859 0.030 2 315 36 36 LYS HB3 H 1.736 0.030 2 316 36 36 LYS HD2 H 1.659 0.030 1 317 36 36 LYS HD3 H 1.659 0.030 1 318 36 36 LYS HE2 H 2.971 0.030 1 319 36 36 LYS HE3 H 2.971 0.030 1 320 36 36 LYS HG2 H 1.584 0.030 2 321 36 36 LYS HG3 H 1.396 0.030 2 322 36 36 LYS C C 176.843 0.300 1 323 36 36 LYS CA C 58.198 0.300 1 324 36 36 LYS CB C 32.906 0.300 1 325 36 36 LYS CD C 29.409 0.300 1 326 36 36 LYS CE C 42.463 0.300 1 327 36 36 LYS CG C 25.298 0.300 1 328 36 36 LYS N N 118.022 0.300 1 329 37 37 ARG H H 7.298 0.030 1 330 37 37 ARG HA H 3.717 0.030 1 331 37 37 ARG HB2 H 1.576 0.030 2 332 37 37 ARG HB3 H 1.365 0.030 2 333 37 37 ARG HD2 H 2.947 0.030 1 334 37 37 ARG HD3 H 2.947 0.030 1 335 37 37 ARG HG2 H 1.037 0.030 2 336 37 37 ARG HG3 H 0.809 0.030 2 337 37 37 ARG C C 177.872 0.300 1 338 37 37 ARG CA C 57.874 0.300 1 339 37 37 ARG CB C 30.619 0.300 1 340 37 37 ARG CD C 43.190 0.300 1 341 37 37 ARG CG C 27.039 0.300 1 342 37 37 ARG N N 114.740 0.300 1 343 38 38 TYR H H 7.779 0.030 1 344 38 38 TYR HA H 4.146 0.030 1 345 38 38 TYR HB2 H 2.057 0.030 2 346 38 38 TYR HB3 H 1.288 0.030 2 347 38 38 TYR HD1 H 7.007 0.030 1 348 38 38 TYR HD2 H 7.007 0.030 1 349 38 38 TYR HE1 H 6.896 0.030 1 350 38 38 TYR HE2 H 6.896 0.030 1 351 38 38 TYR C C 176.160 0.300 1 352 38 38 TYR CA C 59.941 0.300 1 353 38 38 TYR CB C 38.516 0.300 1 354 38 38 TYR CD1 C 133.257 0.300 1 355 38 38 TYR CD2 C 133.257 0.300 1 356 38 38 TYR CE1 C 118.050 0.300 1 357 38 38 TYR CE2 C 118.050 0.300 1 358 38 38 TYR N N 112.257 0.300 1 359 39 39 HIS H H 7.679 0.030 1 360 39 39 HIS HA H 4.943 0.030 1 361 39 39 HIS HB2 H 2.275 0.030 2 362 39 39 HIS HB3 H 1.499 0.030 2 363 39 39 HIS HD2 H 6.519 0.030 1 364 39 39 HIS HE1 H 7.927 0.030 1 365 39 39 HIS C C 173.845 0.300 1 366 39 39 HIS CA C 54.045 0.300 1 367 39 39 HIS CB C 29.490 0.300 1 368 39 39 HIS CD2 C 128.912 0.300 1 369 39 39 HIS CE1 C 139.174 0.300 1 370 39 39 HIS N N 114.679 0.300 1 371 40 40 ASP H H 7.317 0.030 1 372 40 40 ASP HA H 4.800 0.030 1 373 40 40 ASP HB2 H 2.992 0.030 2 374 40 40 ASP HB3 H 2.497 0.030 2 375 40 40 ASP C C 175.035 0.300 1 376 40 40 ASP CA C 51.697 0.300 1 377 40 40 ASP CB C 42.630 0.300 1 378 40 40 ASP N N 119.125 0.300 1 379 41 41 PRO HA H 4.552 0.030 1 380 41 41 PRO HB2 H 2.351 0.030 2 381 41 41 PRO HB3 H 1.953 0.030 2 382 41 41 PRO HD2 H 3.926 0.030 2 383 41 41 PRO HD3 H 3.828 0.030 2 384 41 41 PRO HG2 H 2.047 0.030 2 385 41 41 PRO HG3 H 1.951 0.030 2 386 41 41 PRO C C 177.331 0.300 1 387 41 41 PRO CA C 64.019 0.300 1 388 41 41 PRO CB C 32.235 0.300 1 389 41 41 PRO CD C 51.004 0.300 1 390 41 41 PRO CG C 26.943 0.300 1 391 42 42 ASN H H 8.484 0.030 1 392 42 42 ASN HA H 4.703 0.030 1 393 42 42 ASN HB2 H 2.765 0.030 1 394 42 42 ASN HB3 H 2.765 0.030 1 395 42 42 ASN HD21 H 7.892 0.030 2 396 42 42 ASN HD22 H 6.997 0.030 2 397 42 42 ASN C C 174.879 0.300 1 398 42 42 ASN CA C 53.371 0.300 1 399 42 42 ASN CB C 39.009 0.300 1 400 42 42 ASN N N 116.107 0.300 1 401 42 42 ASN ND2 N 114.899 0.300 1 402 43 43 PHE H H 7.741 0.030 1 403 43 43 PHE HA H 4.448 0.030 1 404 43 43 PHE HB2 H 3.230 0.030 2 405 43 43 PHE HB3 H 2.997 0.030 2 406 43 43 PHE HD1 H 7.185 0.030 1 407 43 43 PHE HD2 H 7.185 0.030 1 408 43 43 PHE HE1 H 7.241 0.030 1 409 43 43 PHE HE2 H 7.241 0.030 1 410 43 43 PHE HZ H 7.214 0.030 1 411 43 43 PHE CA C 58.640 0.300 1 412 43 43 PHE CB C 40.203 0.300 1 413 43 43 PHE CD1 C 131.985 0.300 1 414 43 43 PHE CD2 C 131.985 0.300 1 415 43 43 PHE CE1 C 131.180 0.300 1 416 43 43 PHE CE2 C 131.180 0.300 1 417 43 43 PHE CZ C 129.765 0.300 1 418 43 43 PHE N N 121.284 0.300 1 419 44 44 VAL H H 7.718 0.030 1 420 44 44 VAL HA H 4.221 0.030 1 421 44 44 VAL HB H 1.842 0.030 1 422 44 44 VAL HG1 H 0.841 0.030 1 423 44 44 VAL HG2 H 0.840 0.030 1 424 44 44 VAL C C 173.190 0.300 1 425 44 44 VAL CA C 59.177 0.300 1 426 44 44 VAL CB C 33.260 0.300 1 427 44 44 VAL CG1 C 20.516 0.300 2 428 44 44 VAL CG2 C 21.163 0.300 2 429 44 44 VAL N N 126.832 0.300 1 430 45 45 PRO HA H 4.114 0.030 1 431 45 45 PRO HB2 H 2.202 0.030 2 432 45 45 PRO HB3 H 1.785 0.030 2 433 45 45 PRO HD2 H 3.548 0.030 1 434 45 45 PRO HD3 H 3.548 0.030 1 435 45 45 PRO HG2 H 1.907 0.030 2 436 45 45 PRO HG3 H 1.869 0.030 2 437 45 45 PRO C C 176.031 0.300 1 438 45 45 PRO CA C 62.732 0.300 1 439 45 45 PRO CB C 32.197 0.300 1 440 45 45 PRO CD C 50.880 0.300 1 441 45 45 PRO CG C 27.189 0.300 1 442 46 46 ALA H H 8.199 0.030 1 443 46 46 ALA HA H 4.161 0.030 1 444 46 46 ALA HB H 1.278 0.030 1 445 46 46 ALA C C 176.631 0.300 1 446 46 46 ALA CA C 52.105 0.300 1 447 46 46 ALA CB C 19.315 0.300 1 448 46 46 ALA N N 124.122 0.300 1 449 47 47 ALA H H 7.755 0.030 1 450 47 47 ALA HA H 4.218 0.030 1 451 47 47 ALA HB H 1.095 0.030 1 452 47 47 ALA C C 176.322 0.300 1 453 47 47 ALA CA C 52.140 0.300 1 454 47 47 ALA CB C 20.283 0.300 1 455 47 47 ALA N N 121.689 0.300 1 456 48 48 PHE H H 8.323 0.030 1 457 48 48 PHE HA H 4.782 0.030 1 458 48 48 PHE HB2 H 3.110 0.030 2 459 48 48 PHE HB3 H 2.824 0.030 2 460 48 48 PHE HD1 H 7.081 0.030 1 461 48 48 PHE HD2 H 7.081 0.030 1 462 48 48 PHE HE1 H 7.318 0.030 1 463 48 48 PHE HE2 H 7.318 0.030 1 464 48 48 PHE HZ H 7.315 0.030 1 465 48 48 PHE C C 174.258 0.300 1 466 48 48 PHE CA C 57.108 0.300 1 467 48 48 PHE CB C 40.615 0.300 1 468 48 48 PHE CD1 C 131.798 0.300 1 469 48 48 PHE CD2 C 131.798 0.300 1 470 48 48 PHE CE1 C 131.322 0.300 1 471 48 48 PHE CE2 C 131.322 0.300 1 472 48 48 PHE CZ C 130.040 0.300 1 473 48 48 PHE N N 118.583 0.300 1 474 49 49 VAL H H 8.584 0.030 1 475 49 49 VAL HA H 4.829 0.030 1 476 49 49 VAL HB H 1.852 0.030 1 477 49 49 VAL HG1 H 0.826 0.030 1 478 49 49 VAL HG2 H 0.768 0.030 1 479 49 49 VAL C C 175.667 0.300 1 480 49 49 VAL CA C 60.508 0.300 1 481 49 49 VAL CB C 35.158 0.300 1 482 49 49 VAL CG1 C 21.302 0.300 2 483 49 49 VAL CG2 C 20.588 0.300 2 484 49 49 VAL N N 123.555 0.300 1 485 50 50 CYS H H 9.170 0.030 1 486 50 50 CYS HA H 4.593 0.030 1 487 50 50 CYS HB2 H 3.485 0.030 2 488 50 50 CYS HB3 H 2.909 0.030 2 489 50 50 CYS C C 177.661 0.300 1 490 50 50 CYS CA C 59.909 0.300 1 491 50 50 CYS CB C 30.835 0.300 1 492 50 50 CYS N N 128.866 0.300 1 493 51 51 SER H H 9.205 0.030 1 494 51 51 SER HA H 4.271 0.030 1 495 51 51 SER HB2 H 4.059 0.030 1 496 51 51 SER HB3 H 4.059 0.030 1 497 51 51 SER C C 174.401 0.300 1 498 51 51 SER CA C 60.890 0.300 1 499 51 51 SER CB C 63.231 0.300 1 500 51 51 SER N N 128.162 0.300 1 501 52 52 LYS H H 9.118 0.030 1 502 52 52 LYS HA H 4.421 0.030 1 503 52 52 LYS HB2 H 2.190 0.030 2 504 52 52 LYS HB3 H 1.757 0.030 2 505 52 52 LYS HD2 H 1.679 0.030 1 506 52 52 LYS HD3 H 1.679 0.030 1 507 52 52 LYS HE2 H 2.988 0.030 1 508 52 52 LYS HE3 H 2.988 0.030 1 509 52 52 LYS HG2 H 1.508 0.030 2 510 52 52 LYS HG3 H 1.402 0.030 2 511 52 52 LYS C C 177.831 0.300 1 512 52 52 LYS CA C 58.535 0.300 1 513 52 52 LYS CB C 34.152 0.300 1 514 52 52 LYS CD C 29.661 0.300 1 515 52 52 LYS CE C 42.476 0.300 1 516 52 52 LYS CG C 25.682 0.300 1 517 52 52 LYS N N 123.970 0.300 1 518 53 53 CYS H H 8.241 0.030 1 519 53 53 CYS HA H 4.999 0.030 1 520 53 53 CYS HB2 H 3.212 0.030 2 521 53 53 CYS HB3 H 2.474 0.030 2 522 53 53 CYS C C 176.529 0.300 1 523 53 53 CYS CA C 58.587 0.300 1 524 53 53 CYS CB C 33.353 0.300 1 525 53 53 CYS N N 115.684 0.300 1 526 54 54 GLY H H 8.290 0.030 1 527 54 54 GLY HA2 H 4.226 0.030 2 528 54 54 GLY HA3 H 3.733 0.030 2 529 54 54 GLY C C 173.761 0.300 1 530 54 54 GLY CA C 46.147 0.300 1 531 54 54 GLY N N 113.723 0.300 1 532 55 55 LYS H H 8.598 0.030 1 533 55 55 LYS HA H 4.074 0.030 1 534 55 55 LYS HB2 H 1.670 0.030 2 535 55 55 LYS HB3 H 1.295 0.030 2 536 55 55 LYS HD2 H 1.535 0.030 2 537 55 55 LYS HD3 H 1.406 0.030 2 538 55 55 LYS HE2 H 2.985 0.030 2 539 55 55 LYS HE3 H 2.890 0.030 2 540 55 55 LYS HG2 H 1.459 0.030 2 541 55 55 LYS HG3 H 0.995 0.030 2 542 55 55 LYS C C 174.748 0.300 1 543 55 55 LYS CA C 58.270 0.300 1 544 55 55 LYS CB C 33.778 0.300 1 545 55 55 LYS CD C 29.406 0.300 1 546 55 55 LYS CE C 42.229 0.300 1 547 55 55 LYS CG C 26.205 0.300 1 548 55 55 LYS N N 124.175 0.300 1 549 56 56 THR H H 7.708 0.030 1 550 56 56 THR HA H 5.028 0.030 1 551 56 56 THR HB H 3.978 0.030 1 552 56 56 THR HG2 H 1.125 0.030 1 553 56 56 THR C C 173.673 0.300 1 554 56 56 THR CA C 60.779 0.300 1 555 56 56 THR CB C 70.823 0.300 1 556 56 56 THR CG2 C 21.961 0.300 1 557 56 56 THR N N 113.091 0.300 1 558 57 57 PHE H H 8.944 0.030 1 559 57 57 PHE HA H 4.850 0.030 1 560 57 57 PHE HB2 H 3.371 0.030 2 561 57 57 PHE HB3 H 2.700 0.030 2 562 57 57 PHE HD1 H 7.164 0.030 1 563 57 57 PHE HD2 H 7.164 0.030 1 564 57 57 PHE HE1 H 6.861 0.030 1 565 57 57 PHE HE2 H 6.861 0.030 1 566 57 57 PHE HZ H 6.088 0.030 1 567 57 57 PHE C C 175.764 0.300 1 568 57 57 PHE CA C 56.949 0.300 1 569 57 57 PHE CB C 43.729 0.300 1 570 57 57 PHE CD1 C 132.463 0.300 1 571 57 57 PHE CD2 C 132.463 0.300 1 572 57 57 PHE CE1 C 130.606 0.300 1 573 57 57 PHE CE2 C 130.606 0.300 1 574 57 57 PHE CZ C 128.616 0.300 1 575 57 57 PHE N N 119.958 0.300 1 576 58 58 THR HA H 4.629 0.030 1 577 58 58 THR HB H 4.512 0.030 1 578 58 58 THR HG2 H 1.314 0.030 1 579 58 58 THR CA C 62.738 0.300 1 580 58 58 THR CB C 69.810 0.300 1 581 58 58 THR CG2 C 22.287 0.300 1 582 59 59 ARG H H 7.422 0.030 1 583 59 59 ARG HA H 4.740 0.030 1 584 59 59 ARG HB2 H 2.030 0.030 2 585 59 59 ARG HB3 H 1.911 0.030 2 586 59 59 ARG HD2 H 3.329 0.030 2 587 59 59 ARG HD3 H 3.259 0.030 2 588 59 59 ARG HG2 H 1.768 0.030 2 589 59 59 ARG HG3 H 1.722 0.030 2 590 59 59 ARG CA C 54.724 0.300 1 591 59 59 ARG CB C 33.659 0.300 1 592 59 59 ARG CD C 43.503 0.300 1 593 59 59 ARG CG C 27.345 0.300 1 594 59 59 ARG N N 118.359 0.300 1 595 60 60 ARG HA H 2.949 0.030 1 596 60 60 ARG HB2 H 1.426 0.030 2 597 60 60 ARG HB3 H 1.196 0.030 2 598 60 60 ARG HD2 H 3.074 0.030 1 599 60 60 ARG HD3 H 3.074 0.030 1 600 60 60 ARG HG2 H 1.350 0.030 2 601 60 60 ARG HG3 H 1.278 0.030 2 602 60 60 ARG CA C 59.468 0.300 1 603 60 60 ARG CB C 29.732 0.300 1 604 60 60 ARG CD C 43.125 0.300 1 605 60 60 ARG CG C 27.185 0.300 1 606 61 61 ASN HA H 4.332 0.030 1 607 61 61 ASN HB2 H 2.780 0.030 1 608 61 61 ASN HB3 H 2.780 0.030 1 609 61 61 ASN HD21 H 7.632 0.030 2 610 61 61 ASN HD22 H 6.937 0.030 2 611 61 61 ASN C C 177.497 0.300 1 612 61 61 ASN CA C 56.212 0.300 1 613 61 61 ASN CB C 37.142 0.300 1 614 61 61 ASN ND2 N 113.279 0.300 1 615 62 62 THR H H 7.076 0.030 1 616 62 62 THR HA H 3.893 0.030 1 617 62 62 THR HB H 4.202 0.030 1 618 62 62 THR HG2 H 1.383 0.030 1 619 62 62 THR C C 176.684 0.300 1 620 62 62 THR CA C 65.025 0.300 1 621 62 62 THR CB C 68.112 0.300 1 622 62 62 THR CG2 C 23.609 0.300 1 623 62 62 THR N N 115.050 0.300 1 624 63 63 MET H H 7.149 0.030 1 625 63 63 MET HA H 2.545 0.030 1 626 63 63 MET HB2 H 2.067 0.030 2 627 63 63 MET HB3 H 1.603 0.030 2 628 63 63 MET HE H 2.139 0.030 1 629 63 63 MET HG2 H 2.249 0.030 1 630 63 63 MET HG3 H 2.249 0.030 1 631 63 63 MET C C 176.978 0.300 1 632 63 63 MET CA C 58.791 0.300 1 633 63 63 MET CB C 31.556 0.300 1 634 63 63 MET CE C 17.755 0.300 1 635 63 63 MET CG C 31.596 0.300 1 636 63 63 MET N N 122.700 0.300 1 637 64 64 ALA H H 8.383 0.030 1 638 64 64 ALA HA H 3.944 0.030 1 639 64 64 ALA HB H 1.366 0.030 1 640 64 64 ALA C C 179.879 0.300 1 641 64 64 ALA CA C 55.324 0.300 1 642 64 64 ALA CB C 18.033 0.300 1 643 64 64 ALA N N 122.001 0.300 1 644 65 65 ARG H H 7.574 0.030 1 645 65 65 ARG HA H 4.139 0.030 1 646 65 65 ARG HB2 H 1.850 0.030 1 647 65 65 ARG HB3 H 1.850 0.030 1 648 65 65 ARG HD2 H 3.224 0.030 1 649 65 65 ARG HD3 H 3.224 0.030 1 650 65 65 ARG HG2 H 1.726 0.030 1 651 65 65 ARG HG3 H 1.726 0.030 1 652 65 65 ARG C C 178.946 0.300 1 653 65 65 ARG CA C 58.182 0.300 1 654 65 65 ARG CB C 30.153 0.300 1 655 65 65 ARG CD C 43.300 0.300 1 656 65 65 ARG CG C 26.987 0.300 1 657 65 65 ARG N N 116.551 0.300 1 658 66 66 HIS H H 7.455 0.030 1 659 66 66 HIS HA H 4.271 0.030 1 660 66 66 HIS HB2 H 3.079 0.030 2 661 66 66 HIS HB3 H 2.999 0.030 2 662 66 66 HIS HD2 H 7.027 0.030 1 663 66 66 HIS HE1 H 8.161 0.030 1 664 66 66 HIS C C 177.633 0.300 1 665 66 66 HIS CA C 59.046 0.300 1 666 66 66 HIS CB C 27.820 0.300 1 667 66 66 HIS CD2 C 128.616 0.300 1 668 66 66 HIS CE1 C 139.324 0.300 1 669 66 66 HIS N N 118.483 0.300 1 670 67 67 ALA H H 8.869 0.030 1 671 67 67 ALA HA H 3.968 0.030 1 672 67 67 ALA HB H 1.584 0.030 1 673 67 67 ALA C C 179.374 0.300 1 674 67 67 ALA CA C 55.186 0.300 1 675 67 67 ALA CB C 18.851 0.300 1 676 67 67 ALA N N 122.114 0.300 1 677 68 68 ASP H H 7.476 0.030 1 678 68 68 ASP HA H 4.401 0.030 1 679 68 68 ASP HB2 H 2.638 0.030 1 680 68 68 ASP HB3 H 2.638 0.030 1 681 68 68 ASP C C 176.580 0.300 1 682 68 68 ASP CA C 56.772 0.300 1 683 68 68 ASP CB C 40.945 0.300 1 684 68 68 ASP N N 116.466 0.300 1 685 69 69 ASN H H 7.227 0.030 1 686 69 69 ASN HA H 4.905 0.030 1 687 69 69 ASN HB2 H 2.863 0.030 2 688 69 69 ASN HB3 H 2.539 0.030 2 689 69 69 ASN HD21 H 7.579 0.030 2 690 69 69 ASN HD22 H 6.935 0.030 2 691 69 69 ASN C C 173.603 0.300 1 692 69 69 ASN CA C 52.518 0.300 1 693 69 69 ASN CB C 40.657 0.300 1 694 69 69 ASN N N 114.158 0.300 1 695 69 69 ASN ND2 N 113.898 0.300 1 696 70 70 CYS H H 7.201 0.030 1 697 70 70 CYS HA H 3.902 0.030 1 698 70 70 CYS HB2 H 2.594 0.030 2 699 70 70 CYS HB3 H 2.143 0.030 2 700 70 70 CYS C C 175.424 0.300 1 701 70 70 CYS CA C 61.195 0.300 1 702 70 70 CYS CB C 29.288 0.300 1 703 70 70 CYS N N 124.154 0.300 1 704 71 71 ALA H H 8.783 0.030 1 705 71 71 ALA HA H 4.562 0.030 1 706 71 71 ALA HB H 1.456 0.030 1 707 71 71 ALA C C 177.513 0.300 1 708 71 71 ALA CA C 51.926 0.300 1 709 71 71 ALA CB C 19.698 0.300 1 710 71 71 ALA N N 131.493 0.300 1 711 72 72 GLY H H 8.645 0.030 1 712 72 72 GLY HA2 H 4.469 0.030 2 713 72 72 GLY HA3 H 3.628 0.030 2 714 72 72 GLY C C 171.320 0.300 1 715 72 72 GLY CA C 44.286 0.300 1 716 72 72 GLY N N 110.083 0.300 1 717 73 73 PRO HA H 4.470 0.030 1 718 73 73 PRO HB2 H 2.370 0.030 2 719 73 73 PRO HB3 H 2.039 0.030 2 720 73 73 PRO HD2 H 3.722 0.030 1 721 73 73 PRO HD3 H 3.722 0.030 1 722 73 73 PRO HG2 H 2.086 0.030 1 723 73 73 PRO HG3 H 2.086 0.030 1 724 73 73 PRO C C 176.905 0.300 1 725 73 73 PRO CA C 63.706 0.300 1 726 73 73 PRO CB C 32.344 0.300 1 727 73 73 PRO CD C 49.678 0.300 1 728 73 73 PRO CG C 27.234 0.300 1 729 74 74 ASP H H 8.506 0.030 1 730 74 74 ASP HA H 4.659 0.030 1 731 74 74 ASP HB2 H 2.762 0.030 2 732 74 74 ASP HB3 H 2.675 0.030 2 733 74 74 ASP C C 176.869 0.300 1 734 74 74 ASP CA C 54.617 0.300 1 735 74 74 ASP CB C 41.335 0.300 1 736 74 74 ASP N N 120.155 0.300 1 737 75 75 GLY H H 8.257 0.030 1 738 75 75 GLY HA2 H 4.072 0.030 2 739 75 75 GLY HA3 H 3.965 0.030 2 740 75 75 GLY C C 174.256 0.300 1 741 75 75 GLY CA C 45.653 0.300 1 742 75 75 GLY N N 108.913 0.300 1 743 76 76 VAL H H 8.079 0.030 1 744 76 76 VAL HA H 4.169 0.030 1 745 76 76 VAL HB H 2.114 0.030 1 746 76 76 VAL HG1 H 0.926 0.030 1 747 76 76 VAL HG2 H 0.943 0.030 1 748 76 76 VAL C C 176.347 0.300 1 749 76 76 VAL CA C 62.295 0.300 1 750 76 76 VAL CB C 32.871 0.300 1 751 76 76 VAL CG1 C 20.640 0.300 2 752 76 76 VAL CG2 C 21.265 0.300 2 753 76 76 VAL N N 119.508 0.300 1 754 77 77 GLU H H 8.619 0.030 1 755 77 77 GLU HA H 4.310 0.030 1 756 77 77 GLU HB2 H 2.074 0.030 2 757 77 77 GLU HB3 H 1.989 0.030 2 758 77 77 GLU HG2 H 2.302 0.030 1 759 77 77 GLU HG3 H 2.302 0.030 1 760 77 77 GLU C C 177.046 0.300 1 761 77 77 GLU CA C 56.966 0.300 1 762 77 77 GLU CB C 30.318 0.300 1 763 77 77 GLU CG C 36.322 0.300 1 764 77 77 GLU N N 125.001 0.300 1 765 78 78 GLY H H 8.446 0.030 1 766 78 78 GLY HA2 H 3.987 0.030 1 767 78 78 GLY HA3 H 3.987 0.030 1 768 78 78 GLY C C 174.238 0.300 1 769 78 78 GLY CA C 45.283 0.300 1 770 78 78 GLY N N 110.357 0.300 1 771 79 79 GLU H H 8.313 0.030 1 772 79 79 GLU HA H 4.309 0.030 1 773 79 79 GLU HB2 H 2.087 0.030 2 774 79 79 GLU HB3 H 1.992 0.030 2 775 79 79 GLU HG2 H 2.296 0.030 1 776 79 79 GLU HG3 H 2.296 0.030 1 777 79 79 GLU C C 176.509 0.300 1 778 79 79 GLU CA C 56.755 0.300 1 779 79 79 GLU CB C 30.317 0.300 1 780 79 79 GLU CG C 36.214 0.300 1 781 79 79 GLU N N 120.638 0.300 1 782 80 80 ASN H H 8.588 0.030 1 783 80 80 ASN HA H 4.801 0.030 1 784 80 80 ASN HB2 H 2.893 0.030 2 785 80 80 ASN HB3 H 2.782 0.030 2 786 80 80 ASN C C 175.202 0.300 1 787 80 80 ASN CA C 53.336 0.300 1 788 80 80 ASN CB C 39.051 0.300 1 789 80 80 ASN N N 119.808 0.300 1 790 81 81 SER H H 8.322 0.030 1 791 81 81 SER HA H 4.517 0.030 1 792 81 81 SER HB2 H 3.893 0.030 1 793 81 81 SER HB3 H 3.893 0.030 1 794 81 81 SER C C 174.643 0.300 1 795 81 81 SER CA C 58.499 0.300 1 796 81 81 SER CB C 64.056 0.300 1 797 81 81 SER N N 116.318 0.300 1 798 82 82 GLY H H 8.303 0.030 1 799 82 82 GLY HA2 H 4.170 0.030 2 800 82 82 GLY HA3 H 4.125 0.030 2 801 82 82 GLY C C 171.855 0.300 1 802 82 82 GLY CA C 44.719 0.300 1 803 82 82 GLY N N 110.706 0.300 1 804 83 83 PRO HA H 4.498 0.030 1 805 83 83 PRO HB2 H 2.298 0.030 2 806 83 83 PRO HB3 H 2.001 0.030 2 807 83 83 PRO HD2 H 3.645 0.030 1 808 83 83 PRO HD3 H 3.645 0.030 1 809 83 83 PRO HG2 H 2.040 0.030 1 810 83 83 PRO HG3 H 2.040 0.030 1 811 83 83 PRO C C 177.459 0.300 1 812 83 83 PRO CA C 63.274 0.300 1 813 83 83 PRO CB C 32.254 0.300 1 814 83 83 PRO CD C 49.858 0.300 1 815 83 83 PRO CG C 27.069 0.300 1 816 84 84 SER H H 8.541 0.030 1 817 84 84 SER HA H 4.508 0.030 1 818 84 84 SER HB2 H 3.930 0.030 1 819 84 84 SER HB3 H 3.930 0.030 1 820 84 84 SER C C 174.744 0.300 1 821 84 84 SER CA C 58.412 0.300 1 822 84 84 SER CB C 64.056 0.300 1 823 84 84 SER N N 116.449 0.300 1 824 85 85 SER H H 8.353 0.030 1 825 85 85 SER HA H 4.517 0.030 1 826 85 85 SER HB2 H 3.912 0.030 1 827 85 85 SER HB3 H 3.912 0.030 1 828 85 85 SER C C 173.953 0.300 1 829 85 85 SER CA C 58.492 0.300 1 830 85 85 SER CB C 64.138 0.300 1 831 85 85 SER N N 117.940 0.300 1 832 86 86 GLY H H 8.062 0.030 1 833 86 86 GLY C C 179.042 0.300 1 834 86 86 GLY CA C 46.235 0.300 1 835 86 86 GLY N N 116.861 0.300 1 stop_ save_