data_10061 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of PDZ domain of mouse Cypher protein ; _BMRB_accession_number 10061 _BMRB_flat_file_name bmr10061.str _Entry_type original _Submission_date 2006-11-29 _Accession_date 2006-11-30 _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 Tochio N. . . 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" 499 "13C chemical shifts" 371 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-13 original author . stop_ _Original_release_date 2008-08-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of PDZ domain of mouse Cypher protein' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sato M. . . 2 Tochio N. . . 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 'Cypher protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Cypher protein' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state 'protein monomer' _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PDZ domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; GSSGSSGMSYSVTLTGPGPW GFRLQGGKDFNMPLTISRIT PGSKAAQSQLSQGDLVVAID GVNTDTMTHLEAQNKIKSAS YNLSLTLQKS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 MET 9 SER 10 TYR 11 SER 12 VAL 13 THR 14 LEU 15 THR 16 GLY 17 PRO 18 GLY 19 PRO 20 TRP 21 GLY 22 PHE 23 ARG 24 LEU 25 GLN 26 GLY 27 GLY 28 LYS 29 ASP 30 PHE 31 ASN 32 MET 33 PRO 34 LEU 35 THR 36 ILE 37 SER 38 ARG 39 ILE 40 THR 41 PRO 42 GLY 43 SER 44 LYS 45 ALA 46 ALA 47 GLN 48 SER 49 GLN 50 LEU 51 SER 52 GLN 53 GLY 54 ASP 55 LEU 56 VAL 57 VAL 58 ALA 59 ILE 60 ASP 61 GLY 62 VAL 63 ASN 64 THR 65 ASP 66 THR 67 MET 68 THR 69 HIS 70 LEU 71 GLU 72 ALA 73 GLN 74 ASN 75 LYS 76 ILE 77 LYS 78 SER 79 ALA 80 SER 81 TYR 82 ASN 83 LEU 84 SER 85 LEU 86 THR 87 LEU 88 GLN 89 LYS 90 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 1RGW "Solution Structure Of Zasp's Pdz Domain" 92.22 85 98.80 100.00 4.79e-52 PDB 1WJL "Solution Structure Of Pdz Domain Of Mouse Cypher Protein" 100.00 90 100.00 100.00 1.49e-56 DBJ BAA31588 "KIAA0613 protein [Homo sapiens]" 92.22 727 100.00 100.00 3.31e-49 DBJ BAB23128 "unnamed protein product [Mus musculus]" 92.22 138 100.00 100.00 3.88e-52 DBJ BAD32258 "mKIAA0613 protein [Mus musculus]" 95.56 730 97.67 98.84 1.98e-49 DBJ BAE23262 "unnamed protein product [Mus musculus]" 92.22 327 100.00 100.00 3.83e-50 DBJ BAE25016 "unnamed protein product [Mus musculus]" 92.22 723 100.00 100.00 3.71e-49 EMBL CAB46727 "ZASP protein [Homo sapiens]" 92.22 283 100.00 100.00 2.08e-50 EMBL CAB46728 "ZASP protein [Homo sapiens]" 92.22 617 100.00 100.00 7.10e-49 EMBL CAB46729 "ZASP protein [Homo sapiens]" 92.22 470 100.00 100.00 7.56e-46 EMBL CAB46747 "orf [Mus musculus]" 92.22 288 100.00 100.00 1.16e-50 GB AAD42950 "PDZ-LIM protein cypher1c [Mus musculus]" 92.22 723 100.00 100.00 3.71e-49 GB AAD42951 "PDZ-LIM protein cypher2s [Mus musculus]" 92.22 288 100.00 100.00 1.20e-50 GB AAF33847 "oracle 1 protein [Mus musculus]" 92.22 723 100.00 100.00 3.71e-49 GB AAF33848 "oracle 2 protein [Mus musculus]" 92.22 661 100.00 100.00 7.75e-49 GB AAH10929 "LIM domain binding 3 [Homo sapiens]" 92.22 283 100.00 100.00 1.32e-50 REF NP_001030493 "LIM domain-binding protein 3 [Bos taurus]" 92.22 330 100.00 100.00 6.11e-50 REF NP_001034160 "LIM domain-binding protein 3 isoform b [Mus musculus]" 92.22 661 100.00 100.00 7.75e-49 REF NP_001034161 "LIM domain-binding protein 3 isoform c [Mus musculus]" 92.22 679 100.00 100.00 3.53e-49 REF NP_001034162 "LIM domain-binding protein 3 isoform d [Mus musculus]" 92.22 622 100.00 100.00 5.50e-49 REF NP_001034163 "LIM domain-binding protein 3 isoform e [Mus musculus]" 92.22 684 100.00 100.00 3.46e-49 SP O75112 "RecName: Full=LIM domain-binding protein 3; AltName: Full=Protein cypher; AltName: Full=Z-band alternatively spliced PDZ-motif " 92.22 727 100.00 100.00 3.31e-49 SP Q9JKS4 "RecName: Full=LIM domain-binding protein 3; AltName: Full=Protein cypher; AltName: Full=Protein oracle; AltName: Full=Z-band al" 92.22 723 100.00 100.00 3.71e-49 TPG DAA14160 "TPA: LIM domain binding 3 [Bos taurus]" 92.22 330 100.00 100.00 6.59e-50 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 mouse 10090 Eukaryota Metazoa Mus musculus 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 P031104-22 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 1.1 mM '[U-13C; U-15N]' phosphate 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 2.6 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 20020425 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 0.8996 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CYANA _Version 1.0.7 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_15N-separated_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . 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 6.0 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 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_ _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 'Cypher protein' _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 1 1 GLY HA2 H 3.931 0.030 1 2 1 1 GLY HA3 H 3.931 0.030 1 3 1 1 GLY CA C 43.506 0.300 1 4 3 3 SER HA H 4.535 0.030 1 5 3 3 SER HB2 H 3.912 0.030 1 6 3 3 SER HB3 H 3.912 0.030 1 7 3 3 SER C C 175.064 0.300 1 8 3 3 SER CA C 58.599 0.300 1 9 3 3 SER CB C 63.839 0.300 1 10 4 4 GLY H H 8.466 0.030 1 11 4 4 GLY HA2 H 4.039 0.030 1 12 4 4 GLY HA3 H 4.039 0.030 1 13 4 4 GLY C C 174.197 0.300 1 14 4 4 GLY CA C 45.474 0.300 1 15 4 4 GLY N N 110.902 0.300 1 16 5 5 SER H H 8.230 0.030 1 17 5 5 SER HA H 4.566 0.030 1 18 5 5 SER HB2 H 3.897 0.030 1 19 5 5 SER HB3 H 3.897 0.030 1 20 5 5 SER C C 174.441 0.300 1 21 5 5 SER CA C 58.186 0.300 1 22 5 5 SER CB C 63.982 0.300 1 23 5 5 SER N N 115.678 0.300 1 24 6 6 SER H H 8.320 0.030 1 25 6 6 SER HA H 4.344 0.030 1 26 6 6 SER HB2 H 3.891 0.030 1 27 6 6 SER HB3 H 3.891 0.030 1 28 6 6 SER C C 175.326 0.300 1 29 6 6 SER CA C 59.268 0.300 1 30 6 6 SER CB C 63.729 0.300 1 31 6 6 SER N N 117.516 0.300 1 32 7 7 GLY H H 8.543 0.030 1 33 7 7 GLY HA2 H 4.123 0.030 2 34 7 7 GLY HA3 H 3.915 0.030 2 35 7 7 GLY C C 174.040 0.300 1 36 7 7 GLY CA C 45.368 0.300 1 37 7 7 GLY N N 111.819 0.300 1 38 8 8 MET H H 8.150 0.030 1 39 8 8 MET HA H 4.534 0.030 1 40 8 8 MET HB2 H 2.154 0.030 1 41 8 8 MET HB3 H 2.154 0.030 1 42 8 8 MET HG2 H 2.626 0.030 1 43 8 8 MET HG3 H 2.626 0.030 1 44 8 8 MET HE H 2.100 0.030 1 45 8 8 MET C C 175.618 0.300 1 46 8 8 MET CA C 55.932 0.300 1 47 8 8 MET CB C 33.410 0.300 1 48 8 8 MET CG C 33.649 0.300 1 49 8 8 MET CE C 17.264 0.300 1 50 8 8 MET N N 119.958 0.300 1 51 9 9 SER H H 8.398 0.030 1 52 9 9 SER HA H 5.492 0.030 1 53 9 9 SER HB2 H 3.847 0.030 2 54 9 9 SER HB3 H 3.811 0.030 2 55 9 9 SER C C 174.003 0.300 1 56 9 9 SER CA C 57.257 0.300 1 57 9 9 SER CB C 65.163 0.300 1 58 9 9 SER N N 118.144 0.300 1 59 10 10 TYR H H 8.888 0.030 1 60 10 10 TYR HA H 4.926 0.030 1 61 10 10 TYR HB2 H 3.000 0.030 2 62 10 10 TYR HB3 H 3.066 0.030 2 63 10 10 TYR HD1 H 6.780 0.030 1 64 10 10 TYR HD2 H 6.780 0.030 1 65 10 10 TYR HE1 H 6.308 0.030 1 66 10 10 TYR HE2 H 6.308 0.030 1 67 10 10 TYR C C 171.988 0.300 1 68 10 10 TYR CA C 56.710 0.300 1 69 10 10 TYR CB C 40.019 0.300 1 70 10 10 TYR CD1 C 133.170 0.300 1 71 10 10 TYR CD2 C 133.170 0.300 1 72 10 10 TYR CE1 C 118.421 0.300 1 73 10 10 TYR CE2 C 118.421 0.300 1 74 10 10 TYR N N 120.911 0.300 1 75 11 11 SER H H 8.609 0.030 1 76 11 11 SER HA H 5.407 0.030 1 77 11 11 SER HB2 H 3.836 0.030 2 78 11 11 SER HB3 H 3.682 0.030 2 79 11 11 SER C C 173.518 0.300 1 80 11 11 SER CA C 57.052 0.300 1 81 11 11 SER CB C 65.918 0.300 1 82 11 11 SER N N 114.997 0.300 1 83 12 12 VAL H H 8.619 0.030 1 84 12 12 VAL HA H 4.544 0.030 1 85 12 12 VAL HB H 1.836 0.030 1 86 12 12 VAL HG1 H 0.937 0.030 1 87 12 12 VAL HG2 H 0.937 0.030 1 88 12 12 VAL C C 174.343 0.300 1 89 12 12 VAL CA C 60.520 0.300 1 90 12 12 VAL CB C 36.740 0.300 1 91 12 12 VAL CG1 C 21.382 0.300 1 92 12 12 VAL CG2 C 21.382 0.300 1 93 12 12 VAL N N 120.194 0.300 1 94 13 13 THR H H 8.652 0.030 1 95 13 13 THR HA H 5.136 0.030 1 96 13 13 THR HB H 3.891 0.030 1 97 13 13 THR HG2 H 1.021 0.030 1 98 13 13 THR C C 173.943 0.300 1 99 13 13 THR CA C 61.597 0.300 1 100 13 13 THR CB C 70.707 0.300 1 101 13 13 THR CG2 C 21.402 0.300 1 102 13 13 THR N N 121.766 0.300 1 103 14 14 LEU H H 9.293 0.030 1 104 14 14 LEU HA H 4.745 0.030 1 105 14 14 LEU HB2 H 1.472 0.030 1 106 14 14 LEU HB3 H 1.472 0.030 1 107 14 14 LEU HG H 1.488 0.030 1 108 14 14 LEU HD1 H 0.821 0.030 1 109 14 14 LEU HD2 H 0.843 0.030 1 110 14 14 LEU C C 175.764 0.300 1 111 14 14 LEU CA C 52.971 0.300 1 112 14 14 LEU CB C 43.624 0.300 1 113 14 14 LEU CG C 27.296 0.300 1 114 14 14 LEU CD1 C 26.257 0.300 2 115 14 14 LEU CD2 C 23.531 0.300 2 116 14 14 LEU N N 128.130 0.300 1 117 15 15 THR H H 8.848 0.030 1 118 15 15 THR HA H 4.566 0.030 1 119 15 15 THR HB H 4.212 0.030 1 120 15 15 THR HG2 H 1.437 0.030 1 121 15 15 THR C C 175.642 0.300 1 122 15 15 THR CA C 62.307 0.300 1 123 15 15 THR CB C 69.788 0.300 1 124 15 15 THR CG2 C 21.961 0.300 1 125 15 15 THR N N 118.950 0.300 1 126 16 16 GLY H H 8.606 0.030 1 127 16 16 GLY HA2 H 3.843 0.030 2 128 16 16 GLY HA3 H 3.672 0.030 2 129 16 16 GLY C C 171.539 0.300 1 130 16 16 GLY CA C 45.235 0.300 1 131 16 16 GLY N N 113.643 0.300 1 132 17 17 PRO HA H 4.416 0.030 1 133 17 17 PRO HB2 H 2.314 0.030 2 134 17 17 PRO HB3 H 2.198 0.030 2 135 17 17 PRO HG2 H 1.928 0.030 2 136 17 17 PRO HG3 H 1.790 0.030 2 137 17 17 PRO HD2 H 3.556 0.030 2 138 17 17 PRO HD3 H 3.521 0.030 2 139 17 17 PRO CA C 62.225 0.300 1 140 17 17 PRO CB C 35.077 0.300 1 141 17 17 PRO CG C 24.606 0.300 1 142 17 17 PRO CD C 50.017 0.300 1 143 18 18 GLY H H 7.978 0.030 1 144 18 18 GLY HA2 H 2.449 0.030 2 145 18 18 GLY HA3 H 2.357 0.030 2 146 18 18 GLY CA C 42.481 0.300 1 147 18 18 GLY N N 107.306 0.300 1 148 19 19 PRO HA H 4.043 0.030 1 149 19 19 PRO HB2 H 2.146 0.030 2 150 19 19 PRO HB3 H 2.365 0.030 2 151 19 19 PRO HG2 H 1.856 0.030 2 152 19 19 PRO HG3 H 1.736 0.030 2 153 19 19 PRO HD2 H 3.400 0.030 1 154 19 19 PRO HD3 H 3.400 0.030 1 155 19 19 PRO CA C 61.618 0.300 1 156 19 19 PRO CB C 35.195 0.300 1 157 19 19 PRO CG C 24.786 0.300 1 158 19 19 PRO CD C 50.619 0.300 1 159 20 20 TRP H H 8.078 0.030 1 160 20 20 TRP HA H 4.767 0.030 1 161 20 20 TRP HB2 H 3.482 0.030 2 162 20 20 TRP HB3 H 2.947 0.030 2 163 20 20 TRP HD1 H 7.124 0.030 1 164 20 20 TRP HE1 H 10.044 0.030 1 165 20 20 TRP HE3 H 7.331 0.030 1 166 20 20 TRP HZ2 H 7.309 0.030 1 167 20 20 TRP HZ3 H 6.597 0.030 1 168 20 20 TRP HH2 H 6.765 0.030 1 169 20 20 TRP C C 176.638 0.300 1 170 20 20 TRP CA C 58.732 0.300 1 171 20 20 TRP CB C 32.630 0.300 1 172 20 20 TRP CD1 C 128.103 0.300 1 173 20 20 TRP CE3 C 119.888 0.300 1 174 20 20 TRP CZ2 C 115.128 0.300 1 175 20 20 TRP CZ3 C 122.076 0.300 1 176 20 20 TRP CH2 C 124.494 0.300 1 177 20 20 TRP N N 120.599 0.300 1 178 20 20 TRP NE1 N 128.793 0.300 1 179 21 21 GLY H H 8.300 0.030 1 180 21 21 GLY HA2 H 4.777 0.030 2 181 21 21 GLY HA3 H 3.870 0.030 2 182 21 21 GLY C C 173.202 0.300 1 183 21 21 GLY CA C 45.729 0.300 1 184 21 21 GLY N N 126.474 0.300 1 185 22 22 PHE H H 7.066 0.030 1 186 22 22 PHE HA H 5.759 0.030 1 187 22 22 PHE HB2 H 3.194 0.030 2 188 22 22 PHE HB3 H 2.693 0.030 2 189 22 22 PHE HD1 H 6.875 0.030 1 190 22 22 PHE HD2 H 6.875 0.030 1 191 22 22 PHE HE1 H 6.904 0.030 1 192 22 22 PHE HE2 H 6.904 0.030 1 193 22 22 PHE HZ H 7.339 0.030 1 194 22 22 PHE C C 173.032 0.300 1 195 22 22 PHE CA C 54.929 0.300 1 196 22 22 PHE CB C 42.351 0.300 1 197 22 22 PHE CD1 C 131.741 0.300 1 198 22 22 PHE CD2 C 131.741 0.300 1 199 22 22 PHE CE1 C 130.219 0.300 1 200 22 22 PHE CE2 C 130.219 0.300 1 201 22 22 PHE CZ C 131.576 0.300 1 202 22 22 PHE N N 112.432 0.300 1 203 23 23 ARG H H 8.398 0.030 1 204 23 23 ARG HA H 4.788 0.030 1 205 23 23 ARG HB2 H 1.696 0.030 2 206 23 23 ARG HB3 H 1.949 0.030 2 207 23 23 ARG HG2 H 1.675 0.030 1 208 23 23 ARG HG3 H 1.675 0.030 1 209 23 23 ARG HD2 H 3.184 0.030 1 210 23 23 ARG HD3 H 3.184 0.030 1 211 23 23 ARG C C 175.254 0.300 1 212 23 23 ARG CA C 53.905 0.300 1 213 23 23 ARG CB C 34.141 0.300 1 214 23 23 ARG CG C 27.087 0.300 1 215 23 23 ARG CD C 43.436 0.300 1 216 23 23 ARG N N 119.632 0.300 1 217 24 24 LEU H H 8.892 0.030 1 218 24 24 LEU HA H 5.464 0.030 1 219 24 24 LEU HB2 H 1.701 0.030 2 220 24 24 LEU HB3 H 1.374 0.030 2 221 24 24 LEU HG H 1.747 0.030 1 222 24 24 LEU HD1 H 0.808 0.030 1 223 24 24 LEU HD2 H 0.877 0.030 1 224 24 24 LEU C C 176.954 0.300 1 225 24 24 LEU CA C 53.411 0.300 1 226 24 24 LEU CB C 45.654 0.300 1 227 24 24 LEU CG C 26.640 0.300 1 228 24 24 LEU CD1 C 26.132 0.300 2 229 24 24 LEU CD2 C 24.772 0.300 2 230 24 24 LEU N N 121.524 0.300 1 231 25 25 GLN H H 9.147 0.030 1 232 25 25 GLN HA H 4.703 0.030 1 233 25 25 GLN HB2 H 1.927 0.030 1 234 25 25 GLN HB3 H 1.927 0.030 1 235 25 25 GLN HG2 H 2.247 0.030 1 236 25 25 GLN HG3 H 2.247 0.030 1 237 25 25 GLN HE21 H 7.236 0.030 2 238 25 25 GLN HE22 H 6.832 0.030 2 239 25 25 GLN C C 174.076 0.300 1 240 25 25 GLN CA C 54.222 0.300 1 241 25 25 GLN CB C 32.601 0.300 1 242 25 25 GLN CG C 33.574 0.300 1 243 25 25 GLN N N 120.139 0.300 1 244 25 25 GLN NE2 N 111.792 0.300 1 245 26 26 GLY H H 8.485 0.030 1 246 26 26 GLY HA2 H 3.395 0.030 2 247 26 26 GLY HA3 H 4.661 0.030 2 248 26 26 GLY C C 172.765 0.300 1 249 26 26 GLY CA C 44.768 0.300 1 250 26 26 GLY N N 108.096 0.300 1 251 27 27 GLY H H 7.653 0.030 1 252 27 27 GLY HA2 H 4.120 0.030 2 253 27 27 GLY HA3 H 4.925 0.030 2 254 27 27 GLY C C 176.456 0.300 1 255 27 27 GLY CA C 43.445 0.300 1 256 27 27 GLY N N 127.859 0.300 1 257 28 28 LYS H H 8.842 0.030 1 258 28 28 LYS HA H 4.250 0.030 1 259 28 28 LYS HB2 H 1.817 0.030 2 260 28 28 LYS HB3 H 1.534 0.030 2 261 28 28 LYS HG2 H 1.474 0.030 2 262 28 28 LYS HG3 H 1.366 0.030 2 263 28 28 LYS HD2 H 1.760 0.030 2 264 28 28 LYS HD3 H 1.601 0.030 2 265 28 28 LYS HE2 H 2.981 0.030 1 266 28 28 LYS HE3 H 2.981 0.030 1 267 28 28 LYS C C 178.799 0.300 1 268 28 28 LYS CA C 59.920 0.300 1 269 28 28 LYS CB C 32.798 0.300 1 270 28 28 LYS CG C 24.278 0.300 1 271 28 28 LYS CD C 29.154 0.300 1 272 28 28 LYS CE C 42.217 0.300 1 273 28 28 LYS N N 122.733 0.300 1 274 29 29 ASP H H 10.802 0.030 1 275 29 29 ASP HA H 4.329 0.030 1 276 29 29 ASP HB2 H 2.733 0.030 2 277 29 29 ASP HB3 H 2.514 0.030 2 278 29 29 ASP C C 176.201 0.300 1 279 29 29 ASP CA C 54.276 0.300 1 280 29 29 ASP CB C 36.829 0.300 1 281 29 29 ASP N N 114.035 0.300 1 282 30 30 PHE H H 7.899 0.030 1 283 30 30 PHE HA H 4.567 0.030 1 284 30 30 PHE HB2 H 2.702 0.030 2 285 30 30 PHE HB3 H 3.477 0.030 2 286 30 30 PHE HD1 H 7.164 0.030 1 287 30 30 PHE HD2 H 7.164 0.030 1 288 30 30 PHE HE1 H 7.208 0.030 1 289 30 30 PHE HE2 H 7.208 0.030 1 290 30 30 PHE C C 174.865 0.300 1 291 30 30 PHE CA C 57.663 0.300 1 292 30 30 PHE CB C 40.573 0.300 1 293 30 30 PHE CD1 C 131.598 0.300 1 294 30 30 PHE CD2 C 131.598 0.300 1 295 30 30 PHE CE1 C 131.663 0.300 1 296 30 30 PHE CE2 C 131.663 0.300 1 297 30 30 PHE N N 118.037 0.300 1 298 31 31 ASN H H 8.095 0.030 1 299 31 31 ASN HA H 4.467 0.030 1 300 31 31 ASN HB2 H 3.153 0.030 2 301 31 31 ASN HB3 H 2.823 0.030 2 302 31 31 ASN HD21 H 7.575 0.030 2 303 31 31 ASN HD22 H 6.832 0.030 2 304 31 31 ASN C C 173.677 0.300 1 305 31 31 ASN CA C 54.467 0.300 1 306 31 31 ASN CB C 37.626 0.300 1 307 31 31 ASN N N 116.216 0.300 1 308 31 31 ASN ND2 N 112.576 0.300 1 309 32 32 MET H H 7.398 0.030 1 310 32 32 MET HA H 5.075 0.030 1 311 32 32 MET HB2 H 2.184 0.030 2 312 32 32 MET HB3 H 1.824 0.030 2 313 32 32 MET HG2 H 2.730 0.030 2 314 32 32 MET HG3 H 2.680 0.030 2 315 32 32 MET HE H 2.149 0.030 1 316 32 32 MET C C 173.481 0.300 1 317 32 32 MET CA C 53.083 0.300 1 318 32 32 MET CB C 36.944 0.300 1 319 32 32 MET CG C 31.424 0.300 1 320 32 32 MET CE C 16.927 0.300 1 321 32 32 MET N N 114.509 0.300 1 322 33 33 PRO HA H 4.451 0.030 1 323 33 33 PRO HB2 H 1.775 0.030 2 324 33 33 PRO HB3 H 2.326 0.030 2 325 33 33 PRO HG2 H 1.951 0.030 2 326 33 33 PRO HG3 H 2.011 0.030 2 327 33 33 PRO HD2 H 3.690 0.030 2 328 33 33 PRO HD3 H 3.817 0.030 2 329 33 33 PRO C C 175.472 0.300 1 330 33 33 PRO CA C 62.403 0.300 1 331 33 33 PRO CB C 32.378 0.300 1 332 33 33 PRO CG C 27.137 0.300 1 333 33 33 PRO CD C 50.712 0.300 1 334 34 34 LEU H H 8.425 0.030 1 335 34 34 LEU HA H 5.009 0.030 1 336 34 34 LEU HB2 H 1.657 0.030 2 337 34 34 LEU HB3 H 1.779 0.030 2 338 34 34 LEU HG H 1.538 0.030 1 339 34 34 LEU HD1 H 0.858 0.030 1 340 34 34 LEU HD2 H 0.839 0.030 1 341 34 34 LEU C C 177.197 0.300 1 342 34 34 LEU CA C 54.999 0.300 1 343 34 34 LEU CB C 42.879 0.300 1 344 34 34 LEU CG C 27.369 0.300 1 345 34 34 LEU CD1 C 25.137 0.300 2 346 34 34 LEU CD2 C 25.852 0.300 2 347 34 34 LEU N N 124.259 0.300 1 348 35 35 THR H H 9.145 0.030 1 349 35 35 THR HA H 5.343 0.030 1 350 35 35 THR HB H 3.750 0.030 1 351 35 35 THR HG2 H 1.042 0.030 1 352 35 35 THR C C 174.404 0.300 1 353 35 35 THR CA C 59.815 0.300 1 354 35 35 THR CB C 73.598 0.300 1 355 35 35 THR CG2 C 21.720 0.300 1 356 35 35 THR N N 117.385 0.300 1 357 36 36 ILE H H 8.305 0.030 1 358 36 36 ILE HA H 4.387 0.030 1 359 36 36 ILE HB H 2.221 0.030 1 360 36 36 ILE HG12 H 1.202 0.030 2 361 36 36 ILE HG13 H 1.247 0.030 2 362 36 36 ILE HG2 H 0.825 0.030 1 363 36 36 ILE HD1 H 0.330 0.030 1 364 36 36 ILE C C 176.650 0.300 1 365 36 36 ILE CA C 59.815 0.300 1 366 36 36 ILE CB C 36.304 0.300 1 367 36 36 ILE CG1 C 26.469 0.300 1 368 36 36 ILE CG2 C 18.157 0.300 1 369 36 36 ILE CD1 C 11.420 0.300 1 370 36 36 ILE N N 119.684 0.300 1 371 37 37 SER H H 9.251 0.030 1 372 37 37 SER HA H 4.566 0.030 1 373 37 37 SER HB2 H 3.482 0.030 2 374 37 37 SER HB3 H 3.867 0.030 2 375 37 37 SER C C 174.610 0.300 1 376 37 37 SER CA C 58.245 0.300 1 377 37 37 SER CB C 64.502 0.300 1 378 37 37 SER N N 126.125 0.300 1 379 38 38 ARG H H 7.365 0.030 1 380 38 38 ARG HA H 4.444 0.030 1 381 38 38 ARG HB2 H 1.782 0.030 2 382 38 38 ARG HB3 H 1.652 0.030 2 383 38 38 ARG HG2 H 1.619 0.030 2 384 38 38 ARG HG3 H 1.537 0.030 2 385 38 38 ARG HD2 H 3.182 0.030 1 386 38 38 ARG HD3 H 3.182 0.030 1 387 38 38 ARG C C 174.471 0.300 1 388 38 38 ARG CA C 55.951 0.300 1 389 38 38 ARG CB C 33.620 0.300 1 390 38 38 ARG CG C 27.087 0.300 1 391 38 38 ARG CD C 43.388 0.300 1 392 38 38 ARG N N 119.041 0.300 1 393 39 39 ILE H H 8.757 0.030 1 394 39 39 ILE HA H 4.724 0.030 1 395 39 39 ILE HB H 1.704 0.030 1 396 39 39 ILE HG12 H 0.831 0.030 2 397 39 39 ILE HG13 H 1.471 0.030 2 398 39 39 ILE HG2 H 0.772 0.030 1 399 39 39 ILE HD1 H 0.650 0.030 1 400 39 39 ILE C C 176.261 0.300 1 401 39 39 ILE CA C 59.832 0.300 1 402 39 39 ILE CB C 40.290 0.300 1 403 39 39 ILE CG1 C 28.158 0.300 1 404 39 39 ILE CG2 C 17.165 0.300 1 405 39 39 ILE CD1 C 14.058 0.300 1 406 39 39 ILE N N 124.872 0.300 1 407 40 40 THR H H 9.334 0.030 1 408 40 40 THR HA H 4.471 0.030 1 409 40 40 THR HB H 4.021 0.030 1 410 40 40 THR HG2 H 1.387 0.030 1 411 40 40 THR C C 172.704 0.300 1 412 40 40 THR CA C 61.107 0.300 1 413 40 40 THR CB C 70.128 0.300 1 414 40 40 THR CG2 C 21.278 0.300 1 415 40 40 THR N N 127.824 0.300 1 416 41 41 PRO HA H 4.390 0.030 1 417 41 41 PRO HB2 H 2.393 0.030 2 418 41 41 PRO HB3 H 1.944 0.030 2 419 41 41 PRO HG2 H 2.076 0.030 2 420 41 41 PRO HG3 H 2.209 0.030 2 421 41 41 PRO HD2 H 4.278 0.030 2 422 41 41 PRO HD3 H 3.804 0.030 2 423 41 41 PRO C C 177.585 0.300 1 424 41 41 PRO CA C 64.168 0.300 1 425 41 41 PRO CB C 31.785 0.300 1 426 41 41 PRO CG C 27.748 0.300 1 427 41 41 PRO CD C 51.807 0.300 1 428 42 42 GLY H H 8.926 0.030 1 429 42 42 GLY HA2 H 4.155 0.030 2 430 42 42 GLY HA3 H 3.796 0.030 2 431 42 42 GLY C C 173.530 0.300 1 432 42 42 GLY CA C 45.579 0.300 1 433 42 42 GLY N N 111.372 0.300 1 434 43 43 SER H H 7.464 0.030 1 435 43 43 SER HA H 4.526 0.030 1 436 43 43 SER HB2 H 4.622 0.030 2 437 43 43 SER HB3 H 3.872 0.030 2 438 43 43 SER C C 175.423 0.300 1 439 43 43 SER CA C 57.839 0.300 1 440 43 43 SER CB C 67.140 0.300 1 441 43 43 SER N N 114.380 0.300 1 442 44 44 LYS H H 9.132 0.030 1 443 44 44 LYS HA H 4.193 0.030 1 444 44 44 LYS HB2 H 2.247 0.030 2 445 44 44 LYS HB3 H 2.156 0.030 2 446 44 44 LYS HG2 H 1.859 0.030 2 447 44 44 LYS HG3 H 1.683 0.030 2 448 44 44 LYS HD2 H 2.101 0.030 2 449 44 44 LYS HD3 H 1.843 0.030 2 450 44 44 LYS HE2 H 3.154 0.030 2 451 44 44 LYS HE3 H 3.088 0.030 2 452 44 44 LYS C C 180.317 0.300 1 453 44 44 LYS CA C 60.353 0.300 1 454 44 44 LYS CB C 32.745 0.300 1 455 44 44 LYS CG C 26.863 0.300 1 456 44 44 LYS CD C 29.484 0.300 1 457 44 44 LYS CE C 42.839 0.300 1 458 44 44 LYS N N 120.358 0.300 1 459 45 45 ALA H H 8.527 0.030 1 460 45 45 ALA HA H 4.063 0.030 1 461 45 45 ALA HB H 1.576 0.030 1 462 45 45 ALA C C 179.564 0.300 1 463 45 45 ALA CA C 55.140 0.300 1 464 45 45 ALA CB C 19.619 0.300 1 465 45 45 ALA N N 119.681 0.300 1 466 46 46 ALA H H 7.751 0.030 1 467 46 46 ALA HA H 4.228 0.030 1 468 46 46 ALA HB H 1.675 0.030 1 469 46 46 ALA C C 179.127 0.300 1 470 46 46 ALA CA C 54.417 0.300 1 471 46 46 ALA CB C 18.412 0.300 1 472 46 46 ALA N N 121.390 0.300 1 473 47 47 GLN H H 7.608 0.030 1 474 47 47 GLN HA H 4.420 0.030 1 475 47 47 GLN HB2 H 2.387 0.030 2 476 47 47 GLN HB3 H 2.110 0.030 2 477 47 47 GLN HG2 H 2.557 0.030 2 478 47 47 GLN HG3 H 2.486 0.030 2 479 47 47 GLN HE21 H 7.168 0.030 2 480 47 47 GLN HE22 H 6.857 0.030 2 481 47 47 GLN C C 175.812 0.300 1 482 47 47 GLN CA C 55.934 0.300 1 483 47 47 GLN CB C 28.617 0.300 1 484 47 47 GLN CG C 34.061 0.300 1 485 47 47 GLN N N 116.849 0.300 1 486 47 47 GLN NE2 N 111.355 0.300 1 487 48 48 SER H H 7.607 0.030 1 488 48 48 SER HA H 4.788 0.030 1 489 48 48 SER HB2 H 4.091 0.030 2 490 48 48 SER HB3 H 3.954 0.030 2 491 48 48 SER C C 173.008 0.300 1 492 48 48 SER CA C 58.298 0.300 1 493 48 48 SER CB C 66.460 0.300 1 494 48 48 SER N N 115.696 0.300 1 495 49 49 GLN H H 8.293 0.030 1 496 49 49 GLN HA H 4.123 0.030 1 497 49 49 GLN HB2 H 2.006 0.030 2 498 49 49 GLN HB3 H 1.944 0.030 2 499 49 49 GLN HG2 H 2.284 0.030 2 500 49 49 GLN HG3 H 2.222 0.030 2 501 49 49 GLN HE21 H 7.388 0.030 2 502 49 49 GLN HE22 H 6.826 0.030 2 503 49 49 GLN C C 175.072 0.300 1 504 49 49 GLN CA C 56.428 0.300 1 505 49 49 GLN CB C 28.589 0.300 1 506 49 49 GLN CG C 34.445 0.300 1 507 49 49 GLN N N 114.313 0.300 1 508 49 49 GLN NE2 N 112.094 0.300 1 509 50 50 LEU H H 7.856 0.030 1 510 50 50 LEU HA H 4.408 0.030 1 511 50 50 LEU HB2 H 1.474 0.030 2 512 50 50 LEU HB3 H 1.096 0.030 2 513 50 50 LEU HG H 1.782 0.030 1 514 50 50 LEU HD1 H 0.545 0.030 1 515 50 50 LEU HD2 H 0.565 0.030 1 516 50 50 LEU C C 176.055 0.300 1 517 50 50 LEU CA C 56.374 0.300 1 518 50 50 LEU CB C 43.628 0.300 1 519 50 50 LEU CG C 27.183 0.300 1 520 50 50 LEU CD1 C 25.350 0.300 2 521 50 50 LEU CD2 C 25.230 0.300 2 522 50 50 LEU N N 119.399 0.300 1 523 51 51 SER H H 6.933 0.030 1 524 51 51 SER HA H 4.714 0.030 1 525 51 51 SER HB2 H 3.767 0.030 2 526 51 51 SER HB3 H 3.627 0.030 2 527 51 51 SER C C 173.312 0.300 1 528 51 51 SER CA C 56.763 0.300 1 529 51 51 SER CB C 65.016 0.300 1 530 51 51 SER N N 112.964 0.300 1 531 52 52 GLN H H 8.754 0.030 1 532 52 52 GLN HA H 3.635 0.030 1 533 52 52 GLN HB2 H 1.984 0.030 1 534 52 52 GLN HB3 H 1.984 0.030 1 535 52 52 GLN HG2 H 2.292 0.030 2 536 52 52 GLN HG3 H 2.232 0.030 2 537 52 52 GLN HE21 H 7.494 0.030 2 538 52 52 GLN HE22 H 6.916 0.030 2 539 52 52 GLN C C 176.261 0.300 1 540 52 52 GLN CA C 58.121 0.300 1 541 52 52 GLN CB C 28.147 0.300 1 542 52 52 GLN CG C 34.197 0.300 1 543 52 52 GLN N N 124.563 0.300 1 544 52 52 GLN NE2 N 111.398 0.300 1 545 53 53 GLY H H 9.367 0.030 1 546 53 53 GLY HA2 H 3.617 0.030 2 547 53 53 GLY HA3 H 4.471 0.030 2 548 53 53 GLY C C 174.052 0.300 1 549 53 53 GLY CA C 44.662 0.300 1 550 53 53 GLY N N 114.988 0.300 1 551 54 54 ASP H H 7.542 0.030 1 552 54 54 ASP HA H 4.681 0.030 1 553 54 54 ASP HB2 H 2.715 0.030 2 554 54 54 ASP HB3 H 2.562 0.030 2 555 54 54 ASP C C 174.805 0.300 1 556 54 54 ASP CA C 55.651 0.300 1 557 54 54 ASP CB C 40.744 0.300 1 558 54 54 ASP N N 121.250 0.300 1 559 55 55 LEU H H 8.444 0.030 1 560 55 55 LEU HA H 4.613 0.030 1 561 55 55 LEU HB2 H 1.674 0.030 2 562 55 55 LEU HB3 H 1.593 0.030 2 563 55 55 LEU HG H 1.637 0.030 1 564 55 55 LEU HD1 H 0.813 0.030 1 565 55 55 LEU HD2 H 0.893 0.030 1 566 55 55 LEU C C 176.808 0.300 1 567 55 55 LEU CA C 55.105 0.300 1 568 55 55 LEU CB C 42.886 0.300 1 569 55 55 LEU CG C 28.079 0.300 1 570 55 55 LEU CD1 C 24.912 0.300 2 571 55 55 LEU CD2 C 25.098 0.300 2 572 55 55 LEU N N 121.156 0.300 1 573 56 56 VAL H H 8.475 0.030 1 574 56 56 VAL HA H 4.133 0.030 1 575 56 56 VAL HB H 1.882 0.030 1 576 56 56 VAL HG1 H 0.706 0.030 1 577 56 56 VAL HG2 H 0.671 0.030 1 578 56 56 VAL C C 175.521 0.300 1 579 56 56 VAL CA C 62.002 0.300 1 580 56 56 VAL CB C 30.856 0.300 1 581 56 56 VAL CG1 C 22.603 0.300 2 582 56 56 VAL CG2 C 21.173 0.300 2 583 56 56 VAL N N 122.750 0.300 1 584 57 57 VAL H H 8.790 0.030 1 585 57 57 VAL HA H 4.121 0.030 1 586 57 57 VAL HB H 1.944 0.030 1 587 57 57 VAL HG1 H 0.845 0.030 1 588 57 57 VAL HG2 H 0.715 0.030 1 589 57 57 VAL C C 176.638 0.300 1 590 57 57 VAL CA C 63.395 0.300 1 591 57 57 VAL CB C 32.624 0.300 1 592 57 57 VAL CG1 C 21.336 0.300 2 593 57 57 VAL CG2 C 20.433 0.300 2 594 57 57 VAL N N 126.949 0.300 1 595 58 58 ALA H H 8.003 0.030 1 596 58 58 ALA HA H 5.193 0.030 1 597 58 58 ALA HB H 1.093 0.030 1 598 58 58 ALA C C 175.485 0.300 1 599 58 58 ALA CA C 52.529 0.300 1 600 58 58 ALA CB C 21.677 0.300 1 601 58 58 ALA N N 121.304 0.300 1 602 59 59 ILE H H 8.267 0.030 1 603 59 59 ILE HA H 4.334 0.030 1 604 59 59 ILE HB H 1.316 0.030 1 605 59 59 ILE HG12 H 1.269 0.030 2 606 59 59 ILE HG13 H 0.625 0.030 2 607 59 59 ILE HG2 H 0.720 0.030 1 608 59 59 ILE HD1 H 0.763 0.030 1 609 59 59 ILE C C 175.181 0.300 1 610 59 59 ILE CA C 60.432 0.300 1 611 59 59 ILE CB C 41.496 0.300 1 612 59 59 ILE CG1 C 26.848 0.300 1 613 59 59 ILE CG2 C 18.202 0.300 1 614 59 59 ILE CD1 C 14.276 0.300 1 615 59 59 ILE N N 118.902 0.300 1 616 60 60 ASP H H 9.787 0.030 1 617 60 60 ASP HA H 4.301 0.030 1 618 60 60 ASP HB2 H 3.026 0.030 2 619 60 60 ASP HB3 H 2.475 0.030 2 620 60 60 ASP C C 176.249 0.300 1 621 60 60 ASP CA C 55.669 0.300 1 622 60 60 ASP CB C 39.920 0.300 1 623 60 60 ASP N N 129.454 0.300 1 624 61 61 GLY H H 8.437 0.030 1 625 61 61 GLY HA2 H 4.072 0.030 2 626 61 61 GLY HA3 H 3.503 0.030 2 627 61 61 GLY C C 174.040 0.300 1 628 61 61 GLY CA C 45.245 0.300 1 629 61 61 GLY N N 125.162 0.300 1 630 62 62 VAL H H 7.954 0.030 1 631 62 62 VAL HA H 4.112 0.030 1 632 62 62 VAL HB H 2.041 0.030 1 633 62 62 VAL HG1 H 0.953 0.030 1 634 62 62 VAL HG2 H 0.922 0.030 1 635 62 62 VAL C C 175.326 0.300 1 636 62 62 VAL CA C 61.931 0.300 1 637 62 62 VAL CB C 32.436 0.300 1 638 62 62 VAL CG1 C 21.404 0.300 1 639 62 62 VAL CG2 C 21.404 0.300 1 640 62 62 VAL N N 123.466 0.300 1 641 63 63 ASN H H 8.742 0.030 1 642 63 63 ASN HA H 5.021 0.030 1 643 63 63 ASN HB2 H 2.888 0.030 2 644 63 63 ASN HB3 H 3.022 0.030 2 645 63 63 ASN HD21 H 7.705 0.030 2 646 63 63 ASN HD22 H 6.870 0.030 2 647 63 63 ASN C C 177.391 0.300 1 648 63 63 ASN CA C 54.046 0.300 1 649 63 63 ASN CB C 38.808 0.300 1 650 63 63 ASN N N 126.693 0.300 1 651 63 63 ASN ND2 N 112.201 0.300 1 652 64 64 THR H H 8.203 0.030 1 653 64 64 THR HA H 4.289 0.030 1 654 64 64 THR HB H 4.637 0.030 1 655 64 64 THR HG2 H 1.110 0.030 1 656 64 64 THR C C 176.990 0.300 1 657 64 64 THR CA C 62.072 0.300 1 658 64 64 THR CB C 69.523 0.300 1 659 64 64 THR CG2 C 22.075 0.300 1 660 64 64 THR N N 112.923 0.300 1 661 65 65 ASP H H 8.768 0.030 1 662 65 65 ASP HA H 4.397 0.030 1 663 65 65 ASP HB2 H 2.815 0.030 1 664 65 65 ASP HB3 H 2.815 0.030 1 665 65 65 ASP C C 177.257 0.300 1 666 65 65 ASP CA C 57.310 0.300 1 667 65 65 ASP CB C 39.868 0.300 1 668 65 65 ASP N N 123.289 0.300 1 669 66 66 THR H H 7.661 0.030 1 670 66 66 THR HA H 4.397 0.030 1 671 66 66 THR HB H 4.582 0.030 1 672 66 66 THR HG2 H 1.232 0.030 1 673 66 66 THR C C 174.805 0.300 1 674 66 66 THR CA C 61.191 0.300 1 675 66 66 THR CB C 69.429 0.300 1 676 66 66 THR CG2 C 21.465 0.300 1 677 66 66 THR N N 106.347 0.300 1 678 67 67 MET H H 7.888 0.030 1 679 67 67 MET HA H 4.767 0.030 1 680 67 67 MET HB2 H 2.165 0.030 1 681 67 67 MET HB3 H 2.165 0.030 1 682 67 67 MET HG2 H 2.626 0.030 1 683 67 67 MET HG3 H 2.626 0.030 1 684 67 67 MET HE H 1.951 0.030 1 685 67 67 MET C C 177.925 0.300 1 686 67 67 MET CA C 56.781 0.300 1 687 67 67 MET CB C 34.316 0.300 1 688 67 67 MET CG C 33.671 0.300 1 689 67 67 MET CE C 17.647 0.300 1 690 67 67 MET N N 121.704 0.300 1 691 68 68 THR H H 8.703 0.030 1 692 68 68 THR HA H 4.536 0.030 1 693 68 68 THR HB H 4.735 0.030 1 694 68 68 THR HG2 H 1.396 0.030 1 695 68 68 THR C C 174.720 0.300 1 696 68 68 THR CA C 61.490 0.300 1 697 68 68 THR CB C 71.091 0.300 1 698 68 68 THR CG2 C 22.544 0.300 1 699 68 68 THR N N 113.357 0.300 1 700 69 69 HIS H H 10.432 0.030 1 701 69 69 HIS HA H 4.150 0.030 1 702 69 69 HIS HB2 H 3.754 0.030 2 703 69 69 HIS HB3 H 3.543 0.030 2 704 69 69 HIS HD2 H 7.070 0.030 1 705 69 69 HIS HE1 H 7.975 0.030 1 706 69 69 HIS C C 177.330 0.300 1 707 69 69 HIS CA C 61.719 0.300 1 708 69 69 HIS CB C 29.365 0.300 1 709 69 69 HIS CD2 C 123.074 0.300 1 710 69 69 HIS CE1 C 136.963 0.300 1 711 69 69 HIS N N 122.549 0.300 1 712 70 70 LEU H H 8.981 0.030 1 713 70 70 LEU HA H 4.091 0.030 1 714 70 70 LEU HB2 H 1.683 0.030 1 715 70 70 LEU HB3 H 1.683 0.030 1 716 70 70 LEU HG H 1.620 0.030 1 717 70 70 LEU HD1 H 1.008 0.030 1 718 70 70 LEU HD2 H 0.956 0.030 1 719 70 70 LEU C C 178.920 0.300 1 720 70 70 LEU CA C 57.733 0.300 1 721 70 70 LEU CB C 42.186 0.300 1 722 70 70 LEU CG C 26.942 0.300 1 723 70 70 LEU CD1 C 23.896 0.300 2 724 70 70 LEU CD2 C 25.139 0.300 2 725 70 70 LEU N N 118.287 0.300 1 726 71 71 GLU H H 7.773 0.030 1 727 71 71 GLU HA H 3.974 0.030 1 728 71 71 GLU HB2 H 2.308 0.030 2 729 71 71 GLU HB3 H 1.942 0.030 2 730 71 71 GLU HG2 H 2.388 0.030 2 731 71 71 GLU HG3 H 2.318 0.030 2 732 71 71 GLU C C 179.964 0.300 1 733 71 71 GLU CA C 59.462 0.300 1 734 71 71 GLU CB C 29.825 0.300 1 735 71 71 GLU CG C 37.256 0.300 1 736 71 71 GLU N N 118.904 0.300 1 737 72 72 ALA H H 8.202 0.030 1 738 72 72 ALA HA H 4.118 0.030 1 739 72 72 ALA HB H 1.334 0.030 1 740 72 72 ALA C C 179.224 0.300 1 741 72 72 ALA CA C 55.457 0.300 1 742 72 72 ALA CB C 19.278 0.300 1 743 72 72 ALA N N 122.318 0.300 1 744 73 73 GLN H H 8.289 0.030 1 745 73 73 GLN HA H 3.913 0.030 1 746 73 73 GLN HB2 H 2.150 0.030 2 747 73 73 GLN HB3 H 2.076 0.030 2 748 73 73 GLN HG2 H 2.204 0.030 2 749 73 73 GLN HG3 H 2.371 0.030 2 750 73 73 GLN HE21 H 7.349 0.030 2 751 73 73 GLN HE22 H 6.967 0.030 2 752 73 73 GLN C C 179.685 0.300 1 753 73 73 GLN CA C 59.004 0.300 1 754 73 73 GLN CB C 28.878 0.300 1 755 73 73 GLN CG C 33.832 0.300 1 756 73 73 GLN N N 116.587 0.300 1 757 73 73 GLN NE2 N 111.663 0.300 1 758 74 74 ASN H H 8.848 0.030 1 759 74 74 ASN HA H 4.555 0.030 1 760 74 74 ASN HB2 H 2.962 0.030 2 761 74 74 ASN HB3 H 2.825 0.030 2 762 74 74 ASN HD21 H 7.660 0.030 2 763 74 74 ASN HD22 H 6.819 0.030 2 764 74 74 ASN C C 178.350 0.300 1 765 74 74 ASN CA C 55.549 0.300 1 766 74 74 ASN CB C 37.512 0.300 1 767 74 74 ASN N N 118.679 0.300 1 768 74 74 ASN ND2 N 111.016 0.300 1 769 75 75 LYS H H 8.167 0.030 1 770 75 75 LYS HA H 4.167 0.030 1 771 75 75 LYS HB2 H 2.034 0.030 1 772 75 75 LYS HB3 H 2.034 0.030 1 773 75 75 LYS HG2 H 1.480 0.030 1 774 75 75 LYS HG3 H 1.480 0.030 1 775 75 75 LYS HD2 H 1.770 0.030 2 776 75 75 LYS HD3 H 1.627 0.030 2 777 75 75 LYS HE2 H 2.948 0.030 1 778 75 75 LYS HE3 H 2.948 0.030 1 779 75 75 LYS C C 179.370 0.300 1 780 75 75 LYS CA C 58.456 0.300 1 781 75 75 LYS CB C 31.639 0.300 1 782 75 75 LYS CG C 24.854 0.300 1 783 75 75 LYS CD C 28.523 0.300 1 784 75 75 LYS CE C 42.134 0.300 1 785 75 75 LYS N N 123.109 0.300 1 786 76 76 ILE H H 7.789 0.030 1 787 76 76 ILE HA H 3.804 0.030 1 788 76 76 ILE HB H 2.102 0.030 1 789 76 76 ILE HG12 H 1.327 0.030 2 790 76 76 ILE HG13 H 1.773 0.030 2 791 76 76 ILE HG2 H 1.004 0.030 1 792 76 76 ILE HD1 H 0.863 0.030 1 793 76 76 ILE C C 178.277 0.300 1 794 76 76 ILE CA C 64.507 0.300 1 795 76 76 ILE CB C 37.656 0.300 1 796 76 76 ILE CG1 C 29.259 0.300 1 797 76 76 ILE CG2 C 18.051 0.300 1 798 76 76 ILE CD1 C 13.912 0.300 1 799 76 76 ILE N N 118.248 0.300 1 800 77 77 LYS H H 8.177 0.030 1 801 77 77 LYS HA H 4.282 0.030 1 802 77 77 LYS HB2 H 2.018 0.030 1 803 77 77 LYS HB3 H 2.018 0.030 1 804 77 77 LYS HG2 H 1.662 0.030 2 805 77 77 LYS HG3 H 1.583 0.030 2 806 77 77 LYS HD2 H 1.757 0.030 1 807 77 77 LYS HD3 H 1.757 0.030 1 808 77 77 LYS HE2 H 3.015 0.030 1 809 77 77 LYS HE3 H 3.015 0.030 1 810 77 77 LYS C C 177.889 0.300 1 811 77 77 LYS CA C 58.880 0.300 1 812 77 77 LYS CB C 32.846 0.300 1 813 77 77 LYS CG C 25.369 0.300 1 814 77 77 LYS CD C 29.430 0.300 1 815 77 77 LYS CE C 42.134 0.300 1 816 77 77 LYS N N 119.685 0.300 1 817 78 78 SER H H 7.770 0.030 1 818 78 78 SER HA H 4.424 0.030 1 819 78 78 SER HB2 H 4.076 0.030 2 820 78 78 SER HB3 H 4.029 0.030 2 821 78 78 SER C C 173.846 0.300 1 822 78 78 SER CA C 59.338 0.300 1 823 78 78 SER CB C 63.941 0.300 1 824 78 78 SER N N 112.632 0.300 1 825 79 79 ALA H H 7.426 0.030 1 826 79 79 ALA HA H 4.493 0.030 1 827 79 79 ALA HB H 1.685 0.030 1 828 79 79 ALA C C 177.391 0.300 1 829 79 79 ALA CA C 53.058 0.300 1 830 79 79 ALA CB C 19.517 0.300 1 831 79 79 ALA N N 126.134 0.300 1 832 80 80 SER H H 8.713 0.030 1 833 80 80 SER HA H 4.543 0.030 1 834 80 80 SER HB2 H 3.830 0.030 1 835 80 80 SER HB3 H 3.830 0.030 1 836 80 80 SER C C 174.659 0.300 1 837 80 80 SER CA C 59.114 0.300 1 838 80 80 SER CB C 63.899 0.300 1 839 80 80 SER N N 117.652 0.300 1 840 81 81 TYR H H 8.371 0.030 1 841 81 81 TYR HA H 4.478 0.030 1 842 81 81 TYR HB2 H 3.148 0.030 1 843 81 81 TYR HB3 H 3.148 0.030 1 844 81 81 TYR HD1 H 7.226 0.030 1 845 81 81 TYR HD2 H 7.226 0.030 1 846 81 81 TYR HE1 H 6.882 0.030 1 847 81 81 TYR HE2 H 6.882 0.030 1 848 81 81 TYR C C 175.873 0.300 1 849 81 81 TYR CA C 60.626 0.300 1 850 81 81 TYR CB C 38.972 0.300 1 851 81 81 TYR CD1 C 133.157 0.300 1 852 81 81 TYR CD2 C 133.157 0.300 1 853 81 81 TYR CE1 C 118.267 0.300 1 854 81 81 TYR CE2 C 118.267 0.300 1 855 81 81 TYR N N 120.367 0.300 1 856 82 82 ASN H H 8.240 0.030 1 857 82 82 ASN HA H 5.204 0.030 1 858 82 82 ASN HB2 H 2.787 0.030 2 859 82 82 ASN HB3 H 2.717 0.030 2 860 82 82 ASN HD21 H 7.507 0.030 2 861 82 82 ASN HD22 H 6.902 0.030 2 862 82 82 ASN C C 172.814 0.300 1 863 82 82 ASN CA C 52.317 0.300 1 864 82 82 ASN CB C 40.873 0.300 1 865 82 82 ASN N N 116.249 0.300 1 866 82 82 ASN ND2 N 112.682 0.300 1 867 83 83 LEU H H 8.310 0.030 1 868 83 83 LEU HA H 4.562 0.030 1 869 83 83 LEU HB2 H 0.401 0.030 2 870 83 83 LEU HB3 H 0.573 0.030 2 871 83 83 LEU HG H 0.910 0.030 1 872 83 83 LEU HD1 H 0.740 0.030 1 873 83 83 LEU HD2 H 0.138 0.030 1 874 83 83 LEU C C 174.428 0.300 1 875 83 83 LEU CA C 54.392 0.300 1 876 83 83 LEU CB C 44.520 0.300 1 877 83 83 LEU CG C 27.122 0.300 1 878 83 83 LEU CD1 C 23.380 0.300 2 879 83 83 LEU CD2 C 26.143 0.300 2 880 83 83 LEU N N 122.208 0.300 1 881 84 84 SER H H 8.953 0.030 1 882 84 84 SER HA H 5.408 0.030 1 883 84 84 SER HB2 H 3.844 0.030 2 884 84 84 SER HB3 H 3.779 0.030 2 885 84 84 SER C C 173.336 0.300 1 886 84 84 SER CA C 57.063 0.300 1 887 84 84 SER CB C 64.398 0.300 1 888 84 84 SER N N 123.194 0.300 1 889 85 85 LEU H H 8.950 0.030 1 890 85 85 LEU HA H 5.041 0.030 1 891 85 85 LEU HB2 H 1.516 0.030 2 892 85 85 LEU HB3 H 1.154 0.030 2 893 85 85 LEU HG H 1.327 0.030 1 894 85 85 LEU HD1 H 0.407 0.030 1 895 85 85 LEU HD2 H 0.766 0.030 1 896 85 85 LEU C C 175.970 0.300 1 897 85 85 LEU CA C 53.235 0.300 1 898 85 85 LEU CB C 47.124 0.300 1 899 85 85 LEU CG C 26.890 0.300 1 900 85 85 LEU CD1 C 26.104 0.300 2 901 85 85 LEU CD2 C 24.689 0.300 2 902 85 85 LEU N N 124.734 0.300 1 903 86 86 THR H H 8.473 0.030 1 904 86 86 THR HA H 4.703 0.030 1 905 86 86 THR HB H 3.734 0.030 1 906 86 86 THR HG2 H 1.088 0.030 1 907 86 86 THR C C 173.056 0.300 1 908 86 86 THR CA C 62.532 0.300 1 909 86 86 THR CB C 69.407 0.300 1 910 86 86 THR CG2 C 21.735 0.300 1 911 86 86 THR N N 118.836 0.300 1 912 87 87 LEU H H 9.169 0.030 1 913 87 87 LEU HA H 5.579 0.030 1 914 87 87 LEU HB2 H 0.435 0.030 2 915 87 87 LEU HB3 H 1.263 0.030 2 916 87 87 LEU HG H 1.438 0.030 1 917 87 87 LEU HD1 H 0.544 0.030 1 918 87 87 LEU HD2 H 0.584 0.030 1 919 87 87 LEU C C 175.606 0.300 1 920 87 87 LEU CA C 53.799 0.300 1 921 87 87 LEU CB C 45.236 0.300 1 922 87 87 LEU CG C 28.148 0.300 1 923 87 87 LEU CD1 C 26.123 0.300 2 924 87 87 LEU CD2 C 27.197 0.300 2 925 87 87 LEU N N 129.109 0.300 1 926 88 88 GLN H H 8.754 0.030 1 927 88 88 GLN HA H 4.974 0.030 1 928 88 88 GLN HB2 H 1.813 0.030 2 929 88 88 GLN HB3 H 1.870 0.030 2 930 88 88 GLN HG2 H 2.279 0.030 2 931 88 88 GLN HG3 H 2.146 0.030 2 932 88 88 GLN HE21 H 7.490 0.030 2 933 88 88 GLN HE22 H 6.744 0.030 2 934 88 88 GLN C C 175.218 0.300 1 935 88 88 GLN CA C 54.505 0.300 1 936 88 88 GLN CB C 32.916 0.300 1 937 88 88 GLN CG C 34.310 0.300 1 938 88 88 GLN N N 118.150 0.300 1 939 88 88 GLN NE2 N 111.194 0.300 1 940 89 89 LYS H H 8.741 0.030 1 941 89 89 LYS HA H 4.411 0.030 1 942 89 89 LYS HB2 H 1.872 0.030 2 943 89 89 LYS HB3 H 2.049 0.030 2 944 89 89 LYS HG2 H 1.658 0.030 1 945 89 89 LYS HG3 H 1.658 0.030 1 946 89 89 LYS HD2 H 1.726 0.030 1 947 89 89 LYS HD3 H 1.726 0.030 1 948 89 89 LYS HE2 H 2.788 0.030 1 949 89 89 LYS HE3 H 2.788 0.030 1 950 89 89 LYS C C 176.784 0.300 1 951 89 89 LYS CA C 56.392 0.300 1 952 89 89 LYS CB C 32.874 0.300 1 953 89 89 LYS CG C 24.854 0.300 1 954 89 89 LYS CD C 28.657 0.300 1 955 89 89 LYS CE C 42.051 0.300 1 956 89 89 LYS N N 124.530 0.300 1 957 90 90 SER H H 8.371 0.030 1 958 90 90 SER HA H 4.242 0.030 1 959 90 90 SER HB2 H 3.912 0.030 1 960 90 90 SER HB3 H 3.912 0.030 1 961 90 90 SER C C 179.187 0.300 1 962 90 90 SER CA C 60.367 0.300 1 963 90 90 SER CB C 64.854 0.300 1 964 90 90 SER N N 125.497 0.300 1 stop_ save_