data_11388 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the ARID domain of Jarid1b protein ; _BMRB_accession_number 11388 _BMRB_flat_file_name bmr11388.str _Entry_type original _Submission_date 2010-09-08 _Accession_date 2010-09-08 _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 Tanabe W. . . 2 Suzuki S. . . 3 Muto Y. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Terada T. . . 7 Shirouzu M. . . 8 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" 703 "13C chemical shifts" 522 "15N chemical shifts" 118 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-09-07 original author . stop_ _Original_release_date 2011-09-07 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the ARID domain of Jarid1b 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 Tanabe W. . . 2 Suzuki S. . . 3 Muto Y. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Terada T. . . 7 Shirouzu M. . . 8 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 'Jumonji, AT rich interactive domain 1B' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ARID 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 'ARID domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 122 _Mol_residue_sequence ; GSSGSSGEAQTRVKLNFLDQ IAKYWELQGSTLKIPHVERK ILDLFQLNKLVAEEGGFAVV CKDRKWTKIATKMGFAPGKA VGSHIRGHYERILNPYNLFL SGDSLRCLQKPNLTSDTKDK EY ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 GLU 9 ALA 10 GLN 11 THR 12 ARG 13 VAL 14 LYS 15 LEU 16 ASN 17 PHE 18 LEU 19 ASP 20 GLN 21 ILE 22 ALA 23 LYS 24 TYR 25 TRP 26 GLU 27 LEU 28 GLN 29 GLY 30 SER 31 THR 32 LEU 33 LYS 34 ILE 35 PRO 36 HIS 37 VAL 38 GLU 39 ARG 40 LYS 41 ILE 42 LEU 43 ASP 44 LEU 45 PHE 46 GLN 47 LEU 48 ASN 49 LYS 50 LEU 51 VAL 52 ALA 53 GLU 54 GLU 55 GLY 56 GLY 57 PHE 58 ALA 59 VAL 60 VAL 61 CYS 62 LYS 63 ASP 64 ARG 65 LYS 66 TRP 67 THR 68 LYS 69 ILE 70 ALA 71 THR 72 LYS 73 MET 74 GLY 75 PHE 76 ALA 77 PRO 78 GLY 79 LYS 80 ALA 81 VAL 82 GLY 83 SER 84 HIS 85 ILE 86 ARG 87 GLY 88 HIS 89 TYR 90 GLU 91 ARG 92 ILE 93 LEU 94 ASN 95 PRO 96 TYR 97 ASN 98 LEU 99 PHE 100 LEU 101 SER 102 GLY 103 ASP 104 SER 105 LEU 106 ARG 107 CYS 108 LEU 109 GLN 110 LYS 111 PRO 112 ASN 113 LEU 114 THR 115 SER 116 ASP 117 THR 118 LYS 119 ASP 120 LYS 121 GLU 122 TYR 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 BMRB 15732 bright_domain 86.89 119 100.00 100.00 3.66e-72 PDB 2EQY "Solution Structure Of The Arid Domain Of Jarid1b Protein" 99.18 122 100.00 100.00 2.54e-83 DBJ BAC30898 "unnamed protein product [Mus musculus]" 94.26 1433 99.13 100.00 3.99e-71 DBJ BAD90482 "mKIAA4034 protein [Mus musculus]" 94.26 1554 100.00 100.00 1.47e-71 DBJ BAE37363 "unnamed protein product [Mus musculus]" 94.26 600 97.39 97.39 9.09e-69 EMBL CAB43532 "PLU-1 protein [Homo sapiens]" 94.26 1544 99.13 100.00 5.51e-71 EMBL CAB63108 "RB-binding protein [Homo sapiens]" 94.26 1681 99.13 100.00 8.16e-71 GB AAD16061 "retinoblastoma binding protein 2 homolog 1 [Homo sapiens]" 94.26 1580 99.13 100.00 5.42e-71 GB AAH48180 "Jumonji, AT rich interactive domain 1B (Rbp2 like) [Mus musculus]" 94.26 1544 100.00 100.00 1.81e-71 GB AAH57318 "Jumonji, AT rich interactive domain 1B (Rbp2 like) [Mus musculus]" 94.26 1544 100.00 100.00 1.81e-71 GB AAI56050 "Jumonji, AT rich interactive domain 1B, partial [synthetic construct]" 94.26 1544 99.13 100.00 5.51e-71 GB AAI57032 "Jumonji, AT rich interactive domain 1B [synthetic construct]" 94.26 1544 99.13 100.00 5.51e-71 REF NP_001100647 "lysine-specific demethylase 5B [Rattus norvegicus]" 94.26 1544 100.00 100.00 1.81e-71 REF NP_001300971 "lysine-specific demethylase 5B isoform 1 [Homo sapiens]" 94.26 1580 99.13 100.00 4.54e-71 REF NP_006609 "lysine-specific demethylase 5B isoform 2 [Homo sapiens]" 94.26 1544 99.13 100.00 5.51e-71 REF NP_690855 "lysine-specific demethylase 5B [Mus musculus]" 94.26 1544 100.00 100.00 1.81e-71 REF XP_002717636 "PREDICTED: lysine-specific demethylase 5B isoform X1 [Oryctolagus cuniculus]" 94.26 1537 99.13 100.00 4.56e-71 SP Q80Y84 "RecName: Full=Lysine-specific demethylase 5B; AltName: Full=Histone demethylase JARID1B; AltName: Full=Jumonji/ARID domain-cont" 94.26 1544 100.00 100.00 1.81e-71 SP Q9UGL1 "RecName: Full=Lysine-specific demethylase 5B; AltName: Full=Cancer/testis antigen 31; Short=CT31; AltName: Full=Histone demethy" 94.26 1544 99.13 100.00 5.51e-71 TPG DAA21261 "TPA: RB-binding protein-like [Bos taurus]" 94.26 1489 98.26 100.00 1.10e-70 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 'house 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' 'E. coli' Escherichia coli . plasmid P060821-07 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.77mM 13C-15N {PROTEIN;} 20mM {d-Tris-HCl(pH7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 90% H2O, 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.77 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20060702 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.9820 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 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_ _Software_label $XWINNMR $NMRPipe $NMRView $Kujira $CYANA stop_ loop_ _Experiment_label '3D 15N-separated NOESY' '3D 13C-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'ARID 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 3.975 0.030 2 2 7 7 GLY C C 174.869 0.300 1 3 7 7 GLY CA C 45.709 0.300 1 4 8 8 GLU H H 8.311 0.030 1 5 8 8 GLU HA H 4.234 0.030 1 6 8 8 GLU HB2 H 2.017 0.030 2 7 8 8 GLU HB3 H 2.070 0.030 2 8 8 8 GLU HG2 H 2.294 0.030 1 9 8 8 GLU HG3 H 2.294 0.030 1 10 8 8 GLU C C 177.409 0.300 1 11 8 8 GLU CA C 57.624 0.300 1 12 8 8 GLU CB C 30.038 0.300 1 13 8 8 GLU CG C 36.239 0.300 1 14 8 8 GLU N N 121.513 0.300 1 15 9 9 ALA H H 8.396 0.030 1 16 9 9 ALA HA H 4.217 0.030 1 17 9 9 ALA HB H 1.464 0.030 1 18 9 9 ALA C C 179.145 0.300 1 19 9 9 ALA CA C 54.074 0.300 1 20 9 9 ALA CB C 18.704 0.300 1 21 9 9 ALA N N 124.145 0.300 1 22 10 10 GLN H H 8.320 0.030 1 23 10 10 GLN HA H 4.245 0.030 1 24 10 10 GLN HB2 H 2.152 0.030 2 25 10 10 GLN HB3 H 2.104 0.030 2 26 10 10 GLN HG2 H 2.448 0.030 1 27 10 10 GLN HG3 H 2.448 0.030 1 28 10 10 GLN C C 177.460 0.300 1 29 10 10 GLN CA C 57.456 0.300 1 30 10 10 GLN CB C 28.809 0.300 1 31 10 10 GLN CG C 34.118 0.300 1 32 10 10 GLN N N 118.213 0.300 1 33 11 11 THR H H 8.014 0.030 1 34 11 11 THR HA H 4.020 0.030 1 35 11 11 THR HB H 4.291 0.030 1 36 11 11 THR HG2 H 1.257 0.030 1 37 11 11 THR C C 177.557 0.300 1 38 11 11 THR CA C 64.791 0.300 1 39 11 11 THR CB C 69.135 0.300 1 40 11 11 THR CG2 C 22.084 0.300 1 41 11 11 THR N N 115.558 0.300 1 42 12 12 ARG HA H 4.073 0.030 1 43 12 12 ARG HB2 H 1.939 0.030 1 44 12 12 ARG HB3 H 1.939 0.030 1 45 12 12 ARG HD2 H 3.248 0.030 1 46 12 12 ARG HD3 H 3.248 0.030 1 47 12 12 ARG HG2 H 1.712 0.030 1 48 12 12 ARG HG3 H 1.712 0.030 1 49 12 12 ARG C C 177.984 0.300 1 50 12 12 ARG CA C 58.719 0.300 1 51 12 12 ARG CB C 29.902 0.300 1 52 12 12 ARG CD C 43.121 0.300 1 53 12 12 ARG CG C 27.209 0.300 1 54 13 13 VAL H H 7.674 0.030 1 55 13 13 VAL HA H 3.801 0.030 1 56 13 13 VAL HB H 2.096 0.030 1 57 13 13 VAL HG1 H 1.089 0.030 1 58 13 13 VAL HG2 H 1.018 0.030 1 59 13 13 VAL C C 178.303 0.300 1 60 13 13 VAL CA C 65.812 0.300 1 61 13 13 VAL CB C 31.833 0.300 1 62 13 13 VAL CG1 C 22.009 0.300 2 63 13 13 VAL CG2 C 21.399 0.300 2 64 13 13 VAL N N 118.857 0.300 1 65 14 14 LYS H H 7.574 0.030 1 66 14 14 LYS HA H 3.325 0.030 1 67 14 14 LYS HB2 H 1.721 0.030 2 68 14 14 LYS HB3 H 1.357 0.030 2 69 14 14 LYS HD2 H 1.667 0.030 1 70 14 14 LYS HD3 H 1.667 0.030 1 71 14 14 LYS HE2 H 2.979 0.030 1 72 14 14 LYS HE3 H 2.979 0.030 1 73 14 14 LYS HG2 H 1.127 0.030 2 74 14 14 LYS HG3 H 0.824 0.030 2 75 14 14 LYS C C 177.853 0.300 1 76 14 14 LYS CA C 59.554 0.300 1 77 14 14 LYS CB C 32.103 0.300 1 78 14 14 LYS CD C 29.923 0.300 1 79 14 14 LYS CE C 42.168 0.300 1 80 14 14 LYS CG C 25.053 0.300 1 81 14 14 LYS N N 122.277 0.300 1 82 15 15 LEU H H 8.114 0.030 1 83 15 15 LEU HA H 4.078 0.030 1 84 15 15 LEU HB2 H 1.787 0.030 2 85 15 15 LEU HB3 H 1.583 0.030 2 86 15 15 LEU HD1 H 0.880 0.030 1 87 15 15 LEU HD2 H 0.883 0.030 1 88 15 15 LEU HG H 1.791 0.030 1 89 15 15 LEU CA C 57.810 0.300 1 90 15 15 LEU CB C 41.395 0.300 1 91 15 15 LEU CD1 C 25.307 0.300 2 92 15 15 LEU CD2 C 22.943 0.300 2 93 15 15 LEU CG C 26.900 0.300 1 94 15 15 LEU N N 119.137 0.300 1 95 16 16 ASN H H 8.436 0.030 1 96 16 16 ASN HA H 4.567 0.030 1 97 16 16 ASN HB2 H 2.976 0.030 2 98 16 16 ASN HB3 H 2.911 0.030 2 99 16 16 ASN HD21 H 7.794 0.030 2 100 16 16 ASN HD22 H 6.975 0.030 2 101 16 16 ASN CA C 55.990 0.300 1 102 16 16 ASN CB C 38.382 0.300 1 103 16 16 ASN N N 118.360 0.300 1 104 16 16 ASN ND2 N 112.220 0.300 1 105 17 17 PHE H H 8.027 0.030 1 106 17 17 PHE HA H 4.410 0.030 1 107 17 17 PHE HB2 H 3.426 0.030 2 108 17 17 PHE HB3 H 3.531 0.030 2 109 17 17 PHE HD1 H 7.453 0.030 1 110 17 17 PHE HD2 H 7.453 0.030 1 111 17 17 PHE HE1 H 7.267 0.030 1 112 17 17 PHE HE2 H 7.267 0.030 1 113 17 17 PHE HZ H 7.089 0.030 1 114 17 17 PHE CA C 61.666 0.300 1 115 17 17 PHE CB C 39.439 0.300 1 116 17 17 PHE CD1 C 132.338 0.300 1 117 17 17 PHE CD2 C 132.338 0.300 1 118 17 17 PHE CE1 C 130.926 0.300 1 119 17 17 PHE CE2 C 130.926 0.300 1 120 17 17 PHE CZ C 129.353 0.300 1 121 17 17 PHE N N 121.640 0.300 1 122 18 18 LEU H H 8.320 0.030 1 123 18 18 LEU HA H 3.909 0.030 1 124 18 18 LEU HB2 H 1.552 0.030 2 125 18 18 LEU HB3 H 1.986 0.030 2 126 18 18 LEU HD1 H 1.039 0.030 1 127 18 18 LEU HD2 H 1.089 0.030 1 128 18 18 LEU HG H 2.104 0.030 1 129 18 18 LEU CA C 57.491 0.300 1 130 18 18 LEU CB C 41.267 0.300 1 131 18 18 LEU CD1 C 25.624 0.300 2 132 18 18 LEU CD2 C 22.720 0.300 2 133 18 18 LEU CG C 27.440 0.300 1 134 18 18 LEU N N 118.807 0.300 1 135 19 19 ASP H H 8.024 0.030 1 136 19 19 ASP HA H 4.457 0.030 1 137 19 19 ASP HB2 H 2.879 0.030 2 138 19 19 ASP HB3 H 2.777 0.030 2 139 19 19 ASP C C 177.842 0.300 1 140 19 19 ASP CA C 57.435 0.300 1 141 19 19 ASP CB C 41.373 0.300 1 142 19 19 ASP N N 119.671 0.300 1 143 20 20 GLN H H 8.114 0.030 1 144 20 20 GLN HA H 4.003 0.030 1 145 20 20 GLN HB2 H 2.251 0.030 1 146 20 20 GLN HB3 H 2.251 0.030 1 147 20 20 GLN HE21 H 7.531 0.030 2 148 20 20 GLN HE22 H 6.995 0.030 2 149 20 20 GLN HG2 H 2.624 0.030 1 150 20 20 GLN HG3 H 2.624 0.030 1 151 20 20 GLN C C 179.637 0.300 1 152 20 20 GLN CA C 59.150 0.300 1 153 20 20 GLN CB C 28.527 0.300 1 154 20 20 GLN CG C 34.662 0.300 1 155 20 20 GLN N N 119.036 0.300 1 156 20 20 GLN NE2 N 112.821 0.300 1 157 21 21 ILE H H 8.315 0.030 1 158 21 21 ILE HA H 3.525 0.030 1 159 21 21 ILE HB H 0.970 0.030 1 160 21 21 ILE HD1 H 0.503 0.030 1 161 21 21 ILE HG12 H 0.884 0.030 1 162 21 21 ILE HG13 H 0.884 0.030 1 163 21 21 ILE HG2 H 0.531 0.030 1 164 21 21 ILE CA C 63.780 0.300 1 165 21 21 ILE CB C 37.032 0.300 1 166 21 21 ILE CD1 C 14.401 0.300 1 167 21 21 ILE CG1 C 28.882 0.300 1 168 21 21 ILE CG2 C 17.401 0.300 1 169 21 21 ILE N N 119.675 0.300 1 170 22 22 ALA H H 7.899 0.030 1 171 22 22 ALA HA H 4.202 0.030 1 172 22 22 ALA HB H 1.634 0.030 1 173 22 22 ALA CA C 56.054 0.300 1 174 22 22 ALA CB C 18.014 0.300 1 175 22 22 ALA N N 124.953 0.300 1 176 23 23 LYS H H 8.124 0.030 1 177 23 23 LYS HA H 4.075 0.030 1 178 23 23 LYS HB2 H 1.948 0.030 1 179 23 23 LYS HB3 H 1.948 0.030 1 180 23 23 LYS HD2 H 1.684 0.030 1 181 23 23 LYS HD3 H 1.684 0.030 1 182 23 23 LYS HE2 H 2.990 0.030 1 183 23 23 LYS HE3 H 2.990 0.030 1 184 23 23 LYS HG2 H 1.597 0.030 2 185 23 23 LYS HG3 H 1.519 0.030 2 186 23 23 LYS C C 178.468 0.300 1 187 23 23 LYS CA C 58.923 0.300 1 188 23 23 LYS CB C 31.925 0.300 1 189 23 23 LYS CD C 28.580 0.300 1 190 23 23 LYS CE C 42.021 0.300 1 191 23 23 LYS CG C 25.372 0.300 1 192 23 23 LYS N N 119.710 0.300 1 193 24 24 TYR H H 7.959 0.030 1 194 24 24 TYR HA H 3.816 0.030 1 195 24 24 TYR HB2 H 3.004 0.030 2 196 24 24 TYR HB3 H 2.906 0.030 2 197 24 24 TYR HD1 H 5.683 0.030 1 198 24 24 TYR HD2 H 5.683 0.030 1 199 24 24 TYR HE1 H 5.290 0.030 1 200 24 24 TYR HE2 H 5.290 0.030 1 201 24 24 TYR C C 177.318 0.300 1 202 24 24 TYR CA C 61.650 0.300 1 203 24 24 TYR CB C 38.008 0.300 1 204 24 24 TYR CD1 C 132.341 0.300 1 205 24 24 TYR CD2 C 132.341 0.300 1 206 24 24 TYR CE1 C 117.592 0.300 1 207 24 24 TYR CE2 C 117.592 0.300 1 208 24 24 TYR N N 120.127 0.300 1 209 25 25 TRP H H 7.851 0.030 1 210 25 25 TRP HA H 4.089 0.030 1 211 25 25 TRP HB2 H 2.955 0.030 2 212 25 25 TRP HB3 H 3.439 0.030 2 213 25 25 TRP HD1 H 7.299 0.030 1 214 25 25 TRP HE1 H 10.042 0.030 1 215 25 25 TRP HE3 H 7.593 0.030 1 216 25 25 TRP HH2 H 7.441 0.030 1 217 25 25 TRP HZ2 H 7.827 0.030 1 218 25 25 TRP HZ3 H 7.223 0.030 1 219 25 25 TRP C C 178.781 0.300 1 220 25 25 TRP CA C 60.882 0.300 1 221 25 25 TRP CB C 28.301 0.300 1 222 25 25 TRP CD1 C 126.377 0.300 1 223 25 25 TRP CE3 C 120.742 0.300 1 224 25 25 TRP CH2 C 124.958 0.300 1 225 25 25 TRP CZ2 C 115.725 0.300 1 226 25 25 TRP CZ3 C 122.432 0.300 1 227 25 25 TRP N N 119.328 0.300 1 228 25 25 TRP NE1 N 124.631 0.300 1 229 26 26 GLU H H 8.378 0.030 1 230 26 26 GLU HA H 4.225 0.030 1 231 26 26 GLU HB2 H 2.206 0.030 1 232 26 26 GLU HB3 H 2.206 0.030 1 233 26 26 GLU HG2 H 2.416 0.030 2 234 26 26 GLU HG3 H 2.227 0.030 2 235 26 26 GLU C C 181.336 0.300 1 236 26 26 GLU CA C 59.518 0.300 1 237 26 26 GLU CB C 29.595 0.300 1 238 26 26 GLU CG C 36.252 0.300 1 239 26 26 GLU N N 122.196 0.300 1 240 27 27 LEU H H 7.958 0.030 1 241 27 27 LEU HA H 4.072 0.030 1 242 27 27 LEU HB2 H 1.471 0.030 2 243 27 27 LEU HB3 H 1.734 0.030 2 244 27 27 LEU HD1 H 0.884 0.030 1 245 27 27 LEU HD2 H 0.826 0.030 1 246 27 27 LEU HG H 1.699 0.030 1 247 27 27 LEU C C 178.624 0.300 1 248 27 27 LEU CA C 57.473 0.300 1 249 27 27 LEU CB C 41.240 0.300 1 250 27 27 LEU CD1 C 25.258 0.300 2 251 27 27 LEU CD2 C 23.393 0.300 2 252 27 27 LEU CG C 26.835 0.300 1 253 27 27 LEU N N 121.915 0.300 1 254 28 28 GLN H H 7.296 0.030 1 255 28 28 GLN HA H 4.175 0.030 1 256 28 28 GLN HB2 H 1.931 0.030 2 257 28 28 GLN HB3 H 2.380 0.030 2 258 28 28 GLN HE21 H 5.794 0.030 2 259 28 28 GLN HE22 H 6.375 0.030 2 260 28 28 GLN HG2 H 1.448 0.030 2 261 28 28 GLN HG3 H 1.593 0.030 2 262 28 28 GLN C C 176.637 0.300 1 263 28 28 GLN CA C 54.355 0.300 1 264 28 28 GLN CB C 28.060 0.300 1 265 28 28 GLN CG C 32.214 0.300 1 266 28 28 GLN N N 115.015 0.300 1 267 28 28 GLN NE2 N 113.275 0.300 1 268 29 29 GLY H H 7.919 0.030 1 269 29 29 GLY HA2 H 4.266 0.030 2 270 29 29 GLY HA3 H 3.832 0.030 2 271 29 29 GLY C C 174.253 0.300 1 272 29 29 GLY CA C 45.541 0.300 1 273 29 29 GLY N N 107.308 0.300 1 274 30 30 SER H H 8.079 0.030 1 275 30 30 SER HA H 4.826 0.030 1 276 30 30 SER HB2 H 3.754 0.030 2 277 30 30 SER HB3 H 3.833 0.030 2 278 30 30 SER C C 172.630 0.300 1 279 30 30 SER CA C 56.054 0.300 1 280 30 30 SER CB C 65.058 0.300 1 281 30 30 SER N N 115.796 0.300 1 282 31 31 THR H H 8.276 0.030 1 283 31 31 THR HA H 4.264 0.030 1 284 31 31 THR HB H 3.909 0.030 1 285 31 31 THR HG2 H 1.150 0.030 1 286 31 31 THR C C 174.003 0.300 1 287 31 31 THR CA C 61.921 0.300 1 288 31 31 THR CB C 70.412 0.300 1 289 31 31 THR CG2 C 21.620 0.300 1 290 31 31 THR N N 117.181 0.300 1 291 32 32 LEU H H 8.974 0.030 1 292 32 32 LEU HA H 3.981 0.030 1 293 32 32 LEU HB2 H 1.930 0.030 2 294 32 32 LEU HB3 H 1.276 0.030 2 295 32 32 LEU HD1 H 0.807 0.030 1 296 32 32 LEU HD2 H 0.633 0.030 1 297 32 32 LEU HG H 1.259 0.030 1 298 32 32 LEU C C 175.030 0.300 1 299 32 32 LEU CA C 55.511 0.300 1 300 32 32 LEU CB C 42.618 0.300 1 301 32 32 LEU CD1 C 26.619 0.300 2 302 32 32 LEU CD2 C 23.715 0.300 2 303 32 32 LEU CG C 27.161 0.300 1 304 32 32 LEU N N 127.826 0.300 1 305 33 33 LYS H H 8.240 0.030 1 306 33 33 LYS HA H 4.495 0.030 1 307 33 33 LYS HB2 H 1.555 0.030 2 308 33 33 LYS HB3 H 1.627 0.030 2 309 33 33 LYS HD2 H 1.606 0.030 1 310 33 33 LYS HD3 H 1.606 0.030 1 311 33 33 LYS HE2 H 2.924 0.030 1 312 33 33 LYS HE3 H 2.924 0.030 1 313 33 33 LYS HG2 H 1.208 0.030 2 314 33 33 LYS HG3 H 1.304 0.030 2 315 33 33 LYS C C 175.149 0.300 1 316 33 33 LYS CA C 54.285 0.300 1 317 33 33 LYS CB C 32.920 0.300 1 318 33 33 LYS CD C 28.914 0.300 1 319 33 33 LYS CE C 42.008 0.300 1 320 33 33 LYS CG C 24.452 0.300 1 321 33 33 LYS N N 129.940 0.300 1 322 34 34 ILE H H 8.664 0.030 1 323 34 34 ILE HA H 3.971 0.030 1 324 34 34 ILE HB H 1.830 0.030 1 325 34 34 ILE HD1 H 0.940 0.030 1 326 34 34 ILE HG12 H 1.666 0.030 2 327 34 34 ILE HG13 H 1.086 0.030 2 328 34 34 ILE HG2 H 1.086 0.030 1 329 34 34 ILE C C 174.714 0.300 1 330 34 34 ILE CA C 59.522 0.300 1 331 34 34 ILE CB C 37.620 0.300 1 332 34 34 ILE CD1 C 12.333 0.300 1 333 34 34 ILE CG1 C 28.279 0.300 1 334 34 34 ILE CG2 C 18.538 0.300 1 335 34 34 ILE N N 127.179 0.300 1 336 35 35 PRO HA H 4.440 0.030 1 337 35 35 PRO HB2 H 1.738 0.030 2 338 35 35 PRO HB3 H 1.115 0.030 2 339 35 35 PRO HD2 H 3.348 0.030 2 340 35 35 PRO HD3 H 3.923 0.030 2 341 35 35 PRO HG2 H 1.195 0.030 2 342 35 35 PRO HG3 H 1.242 0.030 2 343 35 35 PRO C C 174.409 0.300 1 344 35 35 PRO CA C 62.547 0.300 1 345 35 35 PRO CB C 32.415 0.300 1 346 35 35 PRO CD C 50.422 0.300 1 347 35 35 PRO CG C 26.526 0.300 1 348 36 36 HIS H H 8.187 0.030 1 349 36 36 HIS HA H 5.161 0.030 1 350 36 36 HIS HB2 H 2.826 0.030 2 351 36 36 HIS HB3 H 2.584 0.030 2 352 36 36 HIS HD2 H 6.646 0.030 1 353 36 36 HIS HE1 H 7.722 0.030 1 354 36 36 HIS C C 175.853 0.300 1 355 36 36 HIS CA C 55.208 0.300 1 356 36 36 HIS CB C 32.830 0.300 1 357 36 36 HIS CD2 C 119.276 0.300 1 358 36 36 HIS CE1 C 138.226 0.300 1 359 36 36 HIS N N 116.522 0.300 1 360 37 37 VAL H H 9.187 0.030 1 361 37 37 VAL HA H 4.082 0.030 1 362 37 37 VAL HB H 1.782 0.030 1 363 37 37 VAL HG1 H 0.785 0.030 1 364 37 37 VAL HG2 H 0.483 0.030 1 365 37 37 VAL C C 174.747 0.300 1 366 37 37 VAL CA C 61.741 0.300 1 367 37 37 VAL CB C 34.348 0.300 1 368 37 37 VAL CG1 C 22.243 0.300 2 369 37 37 VAL CG2 C 21.134 0.300 2 370 37 37 VAL N N 123.121 0.300 1 371 38 38 GLU H H 9.309 0.030 1 372 38 38 GLU HA H 3.810 0.030 1 373 38 38 GLU HB2 H 2.402 0.030 2 374 38 38 GLU HB3 H 2.213 0.030 2 375 38 38 GLU HG2 H 2.377 0.030 2 376 38 38 GLU HG3 H 2.235 0.030 2 377 38 38 GLU C C 175.566 0.300 1 378 38 38 GLU CA C 57.648 0.300 1 379 38 38 GLU CB C 27.942 0.300 1 380 38 38 GLU CG C 37.000 0.300 1 381 38 38 GLU N N 125.644 0.300 1 382 39 39 ARG H H 8.700 0.030 1 383 39 39 ARG HA H 3.809 0.030 1 384 39 39 ARG HB2 H 2.205 0.030 2 385 39 39 ARG HB3 H 2.085 0.030 2 386 39 39 ARG HD2 H 3.226 0.030 1 387 39 39 ARG HD3 H 3.226 0.030 1 388 39 39 ARG HG2 H 1.584 0.030 1 389 39 39 ARG HG3 H 1.584 0.030 1 390 39 39 ARG C C 175.271 0.300 1 391 39 39 ARG CA C 57.806 0.300 1 392 39 39 ARG CB C 27.777 0.300 1 393 39 39 ARG CD C 43.329 0.300 1 394 39 39 ARG CG C 27.762 0.300 1 395 39 39 ARG N N 108.820 0.300 1 396 40 40 LYS H H 8.178 0.030 1 397 40 40 LYS HA H 4.699 0.030 1 398 40 40 LYS HB2 H 1.927 0.030 1 399 40 40 LYS HB3 H 1.927 0.030 1 400 40 40 LYS HD2 H 1.515 0.030 1 401 40 40 LYS HD3 H 1.515 0.030 1 402 40 40 LYS HE2 H 2.836 0.030 1 403 40 40 LYS HE3 H 2.836 0.030 1 404 40 40 LYS HG2 H 1.496 0.030 1 405 40 40 LYS HG3 H 1.496 0.030 1 406 40 40 LYS C C 175.386 0.300 1 407 40 40 LYS CA C 54.911 0.300 1 408 40 40 LYS CB C 35.069 0.300 1 409 40 40 LYS CD C 29.135 0.300 1 410 40 40 LYS CE C 42.094 0.300 1 411 40 40 LYS CG C 24.430 0.300 1 412 40 40 LYS N N 121.381 0.300 1 413 41 41 ILE H H 8.398 0.030 1 414 41 41 ILE HA H 3.536 0.030 1 415 41 41 ILE HB H 1.567 0.030 1 416 41 41 ILE HD1 H 0.700 0.030 1 417 41 41 ILE HG12 H 1.300 0.030 2 418 41 41 ILE HG13 H 0.857 0.030 2 419 41 41 ILE HG2 H 0.744 0.030 1 420 41 41 ILE C C 176.162 0.300 1 421 41 41 ILE CA C 61.994 0.300 1 422 41 41 ILE CB C 38.352 0.300 1 423 41 41 ILE CD1 C 12.918 0.300 1 424 41 41 ILE CG1 C 28.623 0.300 1 425 41 41 ILE CG2 C 17.334 0.300 1 426 41 41 ILE N N 124.002 0.300 1 427 42 42 LEU H H 8.303 0.030 1 428 42 42 LEU HA H 4.356 0.030 1 429 42 42 LEU HB2 H 1.016 0.030 2 430 42 42 LEU HB3 H 1.758 0.030 2 431 42 42 LEU HD1 H 0.759 0.030 1 432 42 42 LEU HD2 H 1.073 0.030 1 433 42 42 LEU HG H 1.341 0.030 1 434 42 42 LEU C C 174.724 0.300 1 435 42 42 LEU CA C 54.615 0.300 1 436 42 42 LEU CB C 43.288 0.300 1 437 42 42 LEU CD1 C 26.477 0.300 2 438 42 42 LEU CD2 C 24.084 0.300 2 439 42 42 LEU CG C 27.084 0.300 1 440 42 42 LEU N N 130.065 0.300 1 441 43 43 ASP H H 9.057 0.030 1 442 43 43 ASP HA H 4.723 0.030 1 443 43 43 ASP HB2 H 2.674 0.030 2 444 43 43 ASP HB3 H 3.198 0.030 2 445 43 43 ASP C C 175.625 0.300 1 446 43 43 ASP CA C 52.909 0.300 1 447 43 43 ASP CB C 40.178 0.300 1 448 43 43 ASP N N 127.392 0.300 1 449 44 44 LEU H H 8.238 0.030 1 450 44 44 LEU HA H 4.067 0.030 1 451 44 44 LEU HB2 H 2.076 0.030 2 452 44 44 LEU HB3 H 1.677 0.030 2 453 44 44 LEU HD1 H 1.043 0.030 1 454 44 44 LEU HD2 H 0.835 0.030 1 455 44 44 LEU HG H 2.042 0.030 1 456 44 44 LEU CA C 57.737 0.300 1 457 44 44 LEU CB C 43.070 0.300 1 458 44 44 LEU CD1 C 27.022 0.300 2 459 44 44 LEU CD2 C 22.553 0.300 2 460 44 44 LEU CG C 26.772 0.300 1 461 44 44 LEU N N 125.818 0.300 1 462 45 45 PHE H H 8.629 0.030 1 463 45 45 PHE HA H 3.608 0.030 1 464 45 45 PHE HB2 H 3.069 0.030 2 465 45 45 PHE HB3 H 3.265 0.030 2 466 45 45 PHE HD1 H 6.919 0.030 1 467 45 45 PHE HD2 H 6.919 0.030 1 468 45 45 PHE HE1 H 7.259 0.030 1 469 45 45 PHE HE2 H 7.259 0.030 1 470 45 45 PHE C C 176.818 0.300 1 471 45 45 PHE CA C 61.317 0.300 1 472 45 45 PHE CB C 39.264 0.300 1 473 45 45 PHE CD1 C 131.552 0.300 1 474 45 45 PHE CD2 C 131.552 0.300 1 475 45 45 PHE CE1 C 131.469 0.300 1 476 45 45 PHE CE2 C 131.469 0.300 1 477 45 45 PHE N N 119.163 0.300 1 478 46 46 GLN H H 8.144 0.030 1 479 46 46 GLN HA H 3.798 0.030 1 480 46 46 GLN HB2 H 2.074 0.030 1 481 46 46 GLN HB3 H 2.074 0.030 1 482 46 46 GLN HE21 H 7.305 0.030 2 483 46 46 GLN HE22 H 6.933 0.030 2 484 46 46 GLN HG2 H 2.344 0.030 2 485 46 46 GLN HG3 H 2.461 0.030 2 486 46 46 GLN C C 177.754 0.300 1 487 46 46 GLN CA C 58.158 0.300 1 488 46 46 GLN CB C 28.721 0.300 1 489 46 46 GLN CG C 33.440 0.300 1 490 46 46 GLN N N 121.253 0.300 1 491 46 46 GLN NE2 N 109.933 0.300 1 492 47 47 LEU H H 8.540 0.030 1 493 47 47 LEU HA H 4.297 0.030 1 494 47 47 LEU HB2 H 1.630 0.030 2 495 47 47 LEU HB3 H 2.152 0.030 2 496 47 47 LEU HD1 H 1.215 0.030 1 497 47 47 LEU HD2 H 1.334 0.030 1 498 47 47 LEU C C 177.302 0.300 1 499 47 47 LEU CA C 58.278 0.300 1 500 47 47 LEU CB C 42.170 0.300 1 501 47 47 LEU CD1 C 27.130 0.300 2 502 47 47 LEU CD2 C 24.291 0.300 2 503 47 47 LEU N N 118.859 0.300 1 504 48 48 ASN H H 8.091 0.030 1 505 48 48 ASN HA H 4.614 0.030 1 506 48 48 ASN HB2 H 2.889 0.030 2 507 48 48 ASN HB3 H 2.709 0.030 2 508 48 48 ASN HD21 H 7.305 0.030 2 509 48 48 ASN HD22 H 7.662 0.030 2 510 48 48 ASN C C 178.389 0.300 1 511 48 48 ASN CA C 57.123 0.300 1 512 48 48 ASN CB C 39.746 0.300 1 513 48 48 ASN N N 116.352 0.300 1 514 48 48 ASN ND2 N 112.493 0.300 1 515 49 49 LYS H H 7.709 0.030 1 516 49 49 LYS HA H 3.872 0.030 1 517 49 49 LYS HB2 H 1.448 0.030 2 518 49 49 LYS HB3 H 1.673 0.030 2 519 49 49 LYS HD2 H 1.438 0.030 1 520 49 49 LYS HD3 H 1.438 0.030 1 521 49 49 LYS HE2 H 2.790 0.030 2 522 49 49 LYS HE3 H 2.870 0.030 2 523 49 49 LYS HG2 H 1.209 0.030 2 524 49 49 LYS HG3 H 1.093 0.030 2 525 49 49 LYS C C 178.690 0.300 1 526 49 49 LYS CA C 59.046 0.300 1 527 49 49 LYS CB C 32.545 0.300 1 528 49 49 LYS CD C 29.511 0.300 1 529 49 49 LYS CE C 41.903 0.300 1 530 49 49 LYS CG C 24.248 0.300 1 531 49 49 LYS N N 119.396 0.300 1 532 50 50 LEU H H 8.665 0.030 1 533 50 50 LEU HA H 4.031 0.030 1 534 50 50 LEU HB2 H 1.277 0.030 2 535 50 50 LEU HB3 H 1.966 0.030 2 536 50 50 LEU HD1 H 0.905 0.030 1 537 50 50 LEU HD2 H 0.923 0.030 1 538 50 50 LEU HG H 1.919 0.030 1 539 50 50 LEU C C 179.347 0.300 1 540 50 50 LEU CA C 57.785 0.300 1 541 50 50 LEU CB C 42.887 0.300 1 542 50 50 LEU CD1 C 23.179 0.300 2 543 50 50 LEU CD2 C 27.394 0.300 2 544 50 50 LEU CG C 27.268 0.300 1 545 50 50 LEU N N 119.896 0.300 1 546 51 51 VAL H H 8.125 0.030 1 547 51 51 VAL HA H 3.151 0.030 1 548 51 51 VAL HB H 2.055 0.030 1 549 51 51 VAL HG1 H 0.806 0.030 1 550 51 51 VAL HG2 H 0.469 0.030 1 551 51 51 VAL C C 177.992 0.300 1 552 51 51 VAL CA C 66.878 0.300 1 553 51 51 VAL CB C 31.191 0.300 1 554 51 51 VAL CG1 C 25.226 0.300 2 555 51 51 VAL CG2 C 19.908 0.300 2 556 51 51 VAL N N 117.863 0.300 1 557 52 52 ALA H H 7.384 0.030 1 558 52 52 ALA HA H 3.976 0.030 1 559 52 52 ALA HB H 1.488 0.030 1 560 52 52 ALA C C 181.905 0.300 1 561 52 52 ALA CA C 55.650 0.300 1 562 52 52 ALA CB C 17.725 0.300 1 563 52 52 ALA N N 121.724 0.300 1 564 53 53 GLU H H 8.456 0.030 1 565 53 53 GLU HA H 3.948 0.030 1 566 53 53 GLU HB2 H 2.050 0.030 2 567 53 53 GLU HB3 H 2.164 0.030 2 568 53 53 GLU HG2 H 2.237 0.030 2 569 53 53 GLU HG3 H 2.456 0.030 2 570 53 53 GLU C C 178.389 0.300 1 571 53 53 GLU CA C 59.116 0.300 1 572 53 53 GLU CB C 29.714 0.300 1 573 53 53 GLU CG C 36.704 0.300 1 574 53 53 GLU N N 120.447 0.300 1 575 54 54 GLU H H 7.460 0.030 1 576 54 54 GLU HA H 4.197 0.030 1 577 54 54 GLU HB2 H 1.557 0.030 2 578 54 54 GLU HB3 H 2.024 0.030 2 579 54 54 GLU HG2 H 2.306 0.030 2 580 54 54 GLU HG3 H 1.890 0.030 2 581 54 54 GLU C C 175.457 0.300 1 582 54 54 GLU CA C 55.479 0.300 1 583 54 54 GLU CB C 29.981 0.300 1 584 54 54 GLU CG C 35.374 0.300 1 585 54 54 GLU N N 116.016 0.300 1 586 55 55 GLY H H 7.417 0.030 1 587 55 55 GLY HA2 H 4.463 0.030 2 588 55 55 GLY HA3 H 3.641 0.030 2 589 55 55 GLY C C 174.964 0.300 1 590 55 55 GLY CA C 44.733 0.300 1 591 55 55 GLY N N 104.511 0.300 1 592 56 56 GLY H H 8.457 0.030 1 593 56 56 GLY HA2 H 4.580 0.030 2 594 56 56 GLY HA3 H 3.679 0.030 2 595 56 56 GLY C C 172.404 0.300 1 596 56 56 GLY CA C 43.614 0.300 1 597 56 56 GLY N N 110.212 0.300 1 598 57 57 PHE H H 8.785 0.030 1 599 57 57 PHE HA H 3.627 0.030 1 600 57 57 PHE HB2 H 3.184 0.030 2 601 57 57 PHE HB3 H 3.305 0.030 2 602 57 57 PHE HD1 H 7.281 0.030 1 603 57 57 PHE HD2 H 7.281 0.030 1 604 57 57 PHE C C 176.303 0.300 1 605 57 57 PHE CA C 62.377 0.300 1 606 57 57 PHE CB C 40.205 0.300 1 607 57 57 PHE CD1 C 132.577 0.300 1 608 57 57 PHE CD2 C 132.577 0.300 1 609 57 57 PHE N N 119.282 0.300 1 610 58 58 ALA H H 8.762 0.030 1 611 58 58 ALA HA H 3.891 0.030 1 612 58 58 ALA HB H 1.501 0.030 1 613 58 58 ALA C C 180.896 0.300 1 614 58 58 ALA CA C 55.737 0.300 1 615 58 58 ALA CB C 17.827 0.300 1 616 58 58 ALA N N 120.609 0.300 1 617 59 59 VAL H H 7.612 0.030 1 618 59 59 VAL HA H 3.485 0.030 1 619 59 59 VAL HB H 1.725 0.030 1 620 59 59 VAL HG1 H 0.986 0.030 1 621 59 59 VAL HG2 H 0.928 0.030 1 622 59 59 VAL C C 177.088 0.300 1 623 59 59 VAL CA C 66.354 0.300 1 624 59 59 VAL CB C 31.659 0.300 1 625 59 59 VAL CG1 C 23.351 0.300 2 626 59 59 VAL CG2 C 21.760 0.300 2 627 59 59 VAL N N 120.530 0.300 1 628 60 60 VAL H H 8.119 0.030 1 629 60 60 VAL HA H 2.935 0.030 1 630 60 60 VAL HB H 1.275 0.030 1 631 60 60 VAL HG1 H 0.493 0.030 1 632 60 60 VAL HG2 H -1.173 0.030 1 633 60 60 VAL C C 178.529 0.300 1 634 60 60 VAL CA C 66.925 0.300 1 635 60 60 VAL CB C 30.620 0.300 1 636 60 60 VAL CG1 C 25.467 0.300 2 637 60 60 VAL CG2 C 19.279 0.300 2 638 60 60 VAL N N 120.018 0.300 1 639 61 61 CYS H H 7.697 0.030 1 640 61 61 CYS HA H 4.269 0.030 1 641 61 61 CYS HB2 H 2.887 0.030 2 642 61 61 CYS HB3 H 2.760 0.030 2 643 61 61 CYS C C 178.250 0.300 1 644 61 61 CYS CA C 63.532 0.300 1 645 61 61 CYS CB C 27.364 0.300 1 646 61 61 CYS N N 113.436 0.300 1 647 62 62 LYS H H 8.326 0.030 1 648 62 62 LYS HA H 3.972 0.030 1 649 62 62 LYS HB2 H 1.892 0.030 2 650 62 62 LYS HB3 H 1.793 0.030 2 651 62 62 LYS HD2 H 1.699 0.030 2 652 62 62 LYS HD3 H 1.614 0.030 2 653 62 62 LYS HE2 H 2.919 0.030 1 654 62 62 LYS HE3 H 2.919 0.030 1 655 62 62 LYS HG2 H 1.473 0.030 1 656 62 62 LYS HG3 H 1.473 0.030 1 657 62 62 LYS CA C 59.735 0.300 1 658 62 62 LYS CB C 32.423 0.300 1 659 62 62 LYS CD C 29.085 0.300 1 660 62 62 LYS CE C 41.969 0.300 1 661 62 62 LYS CG C 24.247 0.300 1 662 62 62 LYS N N 123.194 0.300 1 663 63 63 ASP H H 8.549 0.030 1 664 63 63 ASP HA H 4.685 0.030 1 665 63 63 ASP HB2 H 2.746 0.030 2 666 63 63 ASP HB3 H 2.442 0.030 2 667 63 63 ASP CA C 54.324 0.300 1 668 63 63 ASP CB C 39.963 0.300 1 669 63 63 ASP N N 116.465 0.300 1 670 64 64 ARG H H 7.573 0.030 1 671 64 64 ARG HA H 4.118 0.030 1 672 64 64 ARG HB2 H 1.949 0.030 2 673 64 64 ARG HB3 H 2.175 0.030 2 674 64 64 ARG HD2 H 3.324 0.030 2 675 64 64 ARG HD3 H 3.291 0.030 2 676 64 64 ARG HG2 H 1.666 0.030 2 677 64 64 ARG HG3 H 1.697 0.030 2 678 64 64 ARG CA C 57.322 0.300 1 679 64 64 ARG CB C 26.444 0.300 1 680 64 64 ARG CD C 43.844 0.300 1 681 64 64 ARG CG C 27.410 0.300 1 682 64 64 ARG N N 117.247 0.300 1 683 65 65 LYS H H 8.485 0.030 1 684 65 65 LYS HA H 4.640 0.030 1 685 65 65 LYS HB2 H 1.931 0.030 2 686 65 65 LYS HB3 H 1.326 0.030 2 687 65 65 LYS HD2 H 1.816 0.030 2 688 65 65 LYS HD3 H 1.501 0.030 2 689 65 65 LYS HE2 H 2.867 0.030 1 690 65 65 LYS HE3 H 2.867 0.030 1 691 65 65 LYS HG2 H 1.257 0.030 1 692 65 65 LYS HG3 H 1.257 0.030 1 693 65 65 LYS CA C 56.050 0.300 1 694 65 65 LYS CB C 33.693 0.300 1 695 65 65 LYS CD C 30.178 0.300 1 696 65 65 LYS CE C 42.073 0.300 1 697 65 65 LYS CG C 25.775 0.300 1 698 65 65 LYS N N 115.367 0.300 1 699 66 66 TRP H H 7.807 0.030 1 700 66 66 TRP HA H 4.048 0.030 1 701 66 66 TRP HB2 H 3.246 0.030 2 702 66 66 TRP HB3 H 3.354 0.030 2 703 66 66 TRP HD1 H 7.550 0.030 1 704 66 66 TRP HE1 H 9.379 0.030 1 705 66 66 TRP HE3 H 7.391 0.030 1 706 66 66 TRP HH2 H 6.636 0.030 1 707 66 66 TRP HZ2 H 7.306 0.030 1 708 66 66 TRP HZ3 H 6.757 0.030 1 709 66 66 TRP CA C 61.097 0.300 1 710 66 66 TRP CB C 28.153 0.300 1 711 66 66 TRP CD1 C 126.430 0.300 1 712 66 66 TRP CE3 C 120.204 0.300 1 713 66 66 TRP CH2 C 123.414 0.300 1 714 66 66 TRP CZ2 C 114.082 0.300 1 715 66 66 TRP CZ3 C 121.342 0.300 1 716 66 66 TRP N N 120.552 0.300 1 717 66 66 TRP NE1 N 128.579 0.300 1 718 67 67 THR HA H 4.019 0.030 1 719 67 67 THR HB H 4.352 0.030 1 720 67 67 THR HG2 H 1.295 0.030 1 721 67 67 THR C C 176.025 0.300 1 722 67 67 THR CA C 66.788 0.300 1 723 67 67 THR CB C 67.780 0.300 1 724 67 67 THR CG2 C 22.394 0.300 1 725 68 68 LYS H H 7.749 0.030 1 726 68 68 LYS HA H 4.043 0.030 1 727 68 68 LYS HB2 H 1.937 0.030 1 728 68 68 LYS HB3 H 1.937 0.030 1 729 68 68 LYS HE2 H 2.922 0.030 1 730 68 68 LYS HE3 H 2.922 0.030 1 731 68 68 LYS HG2 H 1.512 0.030 2 732 68 68 LYS HG3 H 1.437 0.030 2 733 68 68 LYS C C 179.046 0.300 1 734 68 68 LYS CA C 59.561 0.300 1 735 68 68 LYS CB C 32.383 0.300 1 736 68 68 LYS CD C 29.022 0.300 1 737 68 68 LYS CE C 41.978 0.300 1 738 68 68 LYS CG C 24.955 0.300 1 739 68 68 LYS N N 125.267 0.300 1 740 69 69 ILE H H 7.806 0.030 1 741 69 69 ILE HA H 3.499 0.030 1 742 69 69 ILE HB H 2.052 0.030 1 743 69 69 ILE HD1 H 0.313 0.030 1 744 69 69 ILE HG12 H 1.386 0.030 2 745 69 69 ILE HG13 H 0.974 0.030 2 746 69 69 ILE HG2 H 0.926 0.030 1 747 69 69 ILE C C 177.031 0.300 1 748 69 69 ILE CA C 65.226 0.300 1 749 69 69 ILE CB C 37.352 0.300 1 750 69 69 ILE CD1 C 13.282 0.300 1 751 69 69 ILE CG1 C 29.237 0.300 1 752 69 69 ILE CG2 C 17.292 0.300 1 753 69 69 ILE N N 119.563 0.300 1 754 70 70 ALA H H 8.461 0.030 1 755 70 70 ALA HA H 4.088 0.030 1 756 70 70 ALA HB H 1.598 0.030 1 757 70 70 ALA C C 179.858 0.300 1 758 70 70 ALA CA C 55.907 0.300 1 759 70 70 ALA CB C 18.646 0.300 1 760 70 70 ALA N N 120.949 0.300 1 761 71 71 THR H H 8.454 0.030 1 762 71 71 THR HA H 4.442 0.030 1 763 71 71 THR HB H 4.363 0.030 1 764 71 71 THR HG2 H 1.315 0.030 1 765 71 71 THR C C 179.426 0.300 1 766 71 71 THR CA C 65.942 0.300 1 767 71 71 THR CB C 68.793 0.300 1 768 71 71 THR CG2 C 21.563 0.300 1 769 71 71 THR N N 113.247 0.300 1 770 72 72 LYS H H 8.226 0.030 1 771 72 72 LYS HA H 4.130 0.030 1 772 72 72 LYS HB2 H 2.025 0.030 1 773 72 72 LYS HB3 H 2.025 0.030 1 774 72 72 LYS HD2 H 1.631 0.030 1 775 72 72 LYS HD3 H 1.631 0.030 1 776 72 72 LYS HE2 H 2.934 0.030 1 777 72 72 LYS HE3 H 2.934 0.030 1 778 72 72 LYS HG2 H 1.490 0.030 2 779 72 72 LYS HG3 H 1.689 0.030 2 780 72 72 LYS C C 178.339 0.300 1 781 72 72 LYS CA C 59.477 0.300 1 782 72 72 LYS CB C 32.386 0.300 1 783 72 72 LYS CD C 29.442 0.300 1 784 72 72 LYS CE C 42.240 0.300 1 785 72 72 LYS CG C 26.068 0.300 1 786 72 72 LYS N N 125.486 0.300 1 787 73 73 MET H H 7.821 0.030 1 788 73 73 MET HA H 4.230 0.030 1 789 73 73 MET HB2 H 2.469 0.030 2 790 73 73 MET HB3 H 2.251 0.030 2 791 73 73 MET HE H 2.411 0.030 1 792 73 73 MET HG2 H 2.891 0.030 2 793 73 73 MET HG3 H 2.248 0.030 2 794 73 73 MET C C 175.582 0.300 1 795 73 73 MET CA C 57.015 0.300 1 796 73 73 MET CB C 33.960 0.300 1 797 73 73 MET CE C 18.020 0.300 1 798 73 73 MET CG C 34.089 0.300 1 799 73 73 MET N N 116.166 0.300 1 800 74 74 GLY H H 7.799 0.030 1 801 74 74 GLY HA2 H 4.067 0.030 2 802 74 74 GLY HA3 H 3.700 0.030 2 803 74 74 GLY C C 174.459 0.300 1 804 74 74 GLY CA C 45.216 0.300 1 805 74 74 GLY N N 106.097 0.300 1 806 75 75 PHE H H 7.859 0.030 1 807 75 75 PHE HA H 4.650 0.030 1 808 75 75 PHE HB2 H 3.215 0.030 2 809 75 75 PHE HB3 H 2.623 0.030 2 810 75 75 PHE HD1 H 7.453 0.030 1 811 75 75 PHE HD2 H 7.453 0.030 1 812 75 75 PHE HE1 H 7.394 0.030 1 813 75 75 PHE HE2 H 7.394 0.030 1 814 75 75 PHE HZ H 7.211 0.030 1 815 75 75 PHE C C 175.387 0.300 1 816 75 75 PHE CA C 57.824 0.300 1 817 75 75 PHE CB C 39.544 0.300 1 818 75 75 PHE CD1 C 131.594 0.300 1 819 75 75 PHE CD2 C 131.594 0.300 1 820 75 75 PHE CE1 C 131.679 0.300 1 821 75 75 PHE CE2 C 131.679 0.300 1 822 75 75 PHE CZ C 129.313 0.300 1 823 75 75 PHE N N 119.828 0.300 1 824 76 76 ALA H H 9.196 0.030 1 825 76 76 ALA HA H 4.555 0.030 1 826 76 76 ALA HB H 1.485 0.030 1 827 76 76 ALA C C 176.363 0.300 1 828 76 76 ALA CA C 50.619 0.300 1 829 76 76 ALA CB C 17.686 0.300 1 830 76 76 ALA N N 126.945 0.300 1 831 77 77 PRO HA H 4.426 0.030 1 832 77 77 PRO HB2 H 2.137 0.030 2 833 77 77 PRO HB3 H 2.037 0.030 2 834 77 77 PRO HD2 H 3.827 0.030 2 835 77 77 PRO HD3 H 3.715 0.030 2 836 77 77 PRO HG2 H 2.062 0.030 1 837 77 77 PRO HG3 H 2.062 0.030 1 838 77 77 PRO C C 177.117 0.300 1 839 77 77 PRO CA C 63.088 0.300 1 840 77 77 PRO CB C 31.203 0.300 1 841 77 77 PRO CD C 50.213 0.300 1 842 77 77 PRO CG C 27.460 0.300 1 843 78 78 GLY H H 7.920 0.030 1 844 78 78 GLY HA2 H 4.048 0.030 2 845 78 78 GLY HA3 H 4.136 0.030 2 846 78 78 GLY CA C 45.323 0.300 1 847 78 78 GLY N N 108.419 0.300 1 848 79 79 LYS HA H 4.157 0.030 1 849 79 79 LYS HB2 H 1.854 0.030 1 850 79 79 LYS HB3 H 1.854 0.030 1 851 79 79 LYS HD2 H 1.711 0.030 1 852 79 79 LYS HD3 H 1.711 0.030 1 853 79 79 LYS HE2 H 2.990 0.030 1 854 79 79 LYS HE3 H 2.990 0.030 1 855 79 79 LYS HG2 H 1.468 0.030 1 856 79 79 LYS HG3 H 1.468 0.030 1 857 79 79 LYS CA C 57.967 0.300 1 858 79 79 LYS CB C 32.672 0.300 1 859 79 79 LYS CD C 29.150 0.300 1 860 79 79 LYS CE C 42.256 0.300 1 861 79 79 LYS CG C 24.968 0.300 1 862 80 80 ALA HA H 4.281 0.030 1 863 80 80 ALA HB H 1.303 0.030 1 864 80 80 ALA C C 178.515 0.300 1 865 80 80 ALA CA C 53.445 0.300 1 866 80 80 ALA CB C 18.460 0.300 1 867 81 81 VAL H H 7.783 0.030 1 868 81 81 VAL HA H 3.766 0.030 1 869 81 81 VAL HB H 2.085 0.030 1 870 81 81 VAL HG1 H 0.810 0.030 1 871 81 81 VAL HG2 H 0.853 0.030 1 872 81 81 VAL C C 177.287 0.300 1 873 81 81 VAL CA C 65.706 0.300 1 874 81 81 VAL CB C 31.327 0.300 1 875 81 81 VAL CG1 C 22.213 0.300 2 876 81 81 VAL CG2 C 20.696 0.300 2 877 81 81 VAL N N 118.334 0.300 1 878 82 82 GLY H H 8.421 0.030 1 879 82 82 GLY HA2 H 3.565 0.030 2 880 82 82 GLY HA3 H 3.764 0.030 2 881 82 82 GLY C C 174.875 0.300 1 882 82 82 GLY CA C 47.297 0.300 1 883 82 82 GLY N N 108.945 0.300 1 884 83 83 SER H H 7.759 0.030 1 885 83 83 SER HA H 3.938 0.030 1 886 83 83 SER HB2 H 3.797 0.030 1 887 83 83 SER HB3 H 3.797 0.030 1 888 83 83 SER C C 177.428 0.300 1 889 83 83 SER CA C 61.156 0.300 1 890 83 83 SER CB C 62.479 0.300 1 891 83 83 SER N N 116.119 0.300 1 892 84 84 HIS H H 7.986 0.030 1 893 84 84 HIS HA H 4.338 0.030 1 894 84 84 HIS HB2 H 2.972 0.030 2 895 84 84 HIS HB3 H 3.246 0.030 2 896 84 84 HIS HD2 H 6.876 0.030 1 897 84 84 HIS HE1 H 7.750 0.030 1 898 84 84 HIS C C 178.659 0.300 1 899 84 84 HIS CA C 58.388 0.300 1 900 84 84 HIS CB C 30.641 0.300 1 901 84 84 HIS CD2 C 119.059 0.300 1 902 84 84 HIS CE1 C 139.039 0.300 1 903 84 84 HIS N N 123.020 0.300 1 904 85 85 ILE H H 8.286 0.030 1 905 85 85 ILE HA H 3.730 0.030 1 906 85 85 ILE HB H 2.111 0.030 1 907 85 85 ILE HD1 H 0.852 0.030 1 908 85 85 ILE HG12 H 1.793 0.030 2 909 85 85 ILE HG13 H 1.354 0.030 2 910 85 85 ILE HG2 H 1.165 0.030 1 911 85 85 ILE C C 174.535 0.300 1 912 85 85 ILE CA C 66.113 0.300 1 913 85 85 ILE CB C 37.358 0.300 1 914 85 85 ILE CD1 C 13.451 0.300 1 915 85 85 ILE CG1 C 28.824 0.300 1 916 85 85 ILE CG2 C 19.476 0.300 1 917 85 85 ILE N N 117.697 0.300 1 918 86 86 ARG H H 7.810 0.030 1 919 86 86 ARG HA H 2.204 0.030 1 920 86 86 ARG HB2 H 1.222 0.030 2 921 86 86 ARG HB3 H -0.178 0.030 2 922 86 86 ARG HD2 H 2.764 0.030 2 923 86 86 ARG HD3 H 2.846 0.030 2 924 86 86 ARG HG2 H 0.960 0.030 2 925 86 86 ARG C C 178.103 0.300 1 926 86 86 ARG CA C 59.086 0.300 1 927 86 86 ARG CB C 28.388 0.300 1 928 86 86 ARG CD C 43.992 0.300 1 929 86 86 ARG CG C 26.987 0.300 1 930 86 86 ARG N N 122.183 0.300 1 931 87 87 GLY H H 7.568 0.030 1 932 87 87 GLY HA2 H 3.715 0.030 2 933 87 87 GLY HA3 H 3.787 0.030 2 934 87 87 GLY C C 176.191 0.300 1 935 87 87 GLY CA C 47.213 0.300 1 936 87 87 GLY N N 104.689 0.300 1 937 88 88 HIS H H 7.594 0.030 1 938 88 88 HIS HA H 4.706 0.030 1 939 88 88 HIS HB2 H 2.879 0.030 2 940 88 88 HIS HB3 H 2.676 0.030 2 941 88 88 HIS HD2 H 6.305 0.030 1 942 88 88 HIS HE1 H 7.758 0.030 1 943 88 88 HIS C C 178.365 0.300 1 944 88 88 HIS CA C 59.181 0.300 1 945 88 88 HIS CB C 31.240 0.300 1 946 88 88 HIS CD2 C 117.710 0.300 1 947 88 88 HIS CE1 C 139.647 0.300 1 948 88 88 HIS N N 119.451 0.300 1 949 89 89 TYR H H 8.873 0.030 1 950 89 89 TYR HA H 3.855 0.030 1 951 89 89 TYR HB2 H 3.156 0.030 2 952 89 89 TYR HB3 H 3.619 0.030 2 953 89 89 TYR HD1 H 7.465 0.030 1 954 89 89 TYR HD2 H 7.465 0.030 1 955 89 89 TYR C C 178.637 0.300 1 956 89 89 TYR CA C 63.294 0.300 1 957 89 89 TYR CB C 39.446 0.300 1 958 89 89 TYR CD1 C 131.213 0.300 1 959 89 89 TYR CD2 C 131.213 0.300 1 960 89 89 TYR N N 120.634 0.300 1 961 90 90 GLU H H 9.245 0.030 1 962 90 90 GLU HA H 3.586 0.030 1 963 90 90 GLU HB2 H 2.198 0.030 2 964 90 90 GLU HB3 H 2.351 0.030 2 965 90 90 GLU HG2 H 2.505 0.030 2 966 90 90 GLU HG3 H 2.341 0.030 2 967 90 90 GLU C C 177.487 0.300 1 968 90 90 GLU CA C 60.452 0.300 1 969 90 90 GLU CB C 30.407 0.300 1 970 90 90 GLU CG C 37.731 0.300 1 971 90 90 GLU N N 120.299 0.300 1 972 91 91 ARG H H 8.022 0.030 1 973 91 91 ARG HA H 4.264 0.030 1 974 91 91 ARG HB2 H 1.818 0.030 2 975 91 91 ARG HB3 H 1.964 0.030 2 976 91 91 ARG HD2 H 3.162 0.030 1 977 91 91 ARG HD3 H 3.162 0.030 1 978 91 91 ARG HG2 H 1.517 0.030 2 979 91 91 ARG HG3 H 1.815 0.030 2 980 91 91 ARG C C 177.578 0.300 1 981 91 91 ARG CA C 58.663 0.300 1 982 91 91 ARG CB C 31.961 0.300 1 983 91 91 ARG CD C 43.147 0.300 1 984 91 91 ARG CG C 28.458 0.300 1 985 91 91 ARG N N 114.843 0.300 1 986 92 92 ILE H H 8.120 0.030 1 987 92 92 ILE HA H 4.185 0.030 1 988 92 92 ILE HB H 1.747 0.030 1 989 92 92 ILE HD1 H 0.824 0.030 1 990 92 92 ILE HG12 H 1.755 0.030 2 991 92 92 ILE HG13 H 0.724 0.030 2 992 92 92 ILE HG2 H 0.842 0.030 1 993 92 92 ILE CA C 63.825 0.300 1 994 92 92 ILE CB C 40.469 0.300 1 995 92 92 ILE CD1 C 14.450 0.300 1 996 92 92 ILE CG1 C 27.831 0.300 1 997 92 92 ILE CG2 C 18.543 0.300 1 998 92 92 ILE N N 113.769 0.300 1 999 93 93 LEU H H 7.358 0.030 1 1000 93 93 LEU HA H 4.521 0.030 1 1001 93 93 LEU HB2 H 1.111 0.030 2 1002 93 93 LEU HB3 H 1.030 0.030 2 1003 93 93 LEU HD1 H 1.087 0.030 1 1004 93 93 LEU HD2 H 1.170 0.030 1 1005 93 93 LEU HG H 1.554 0.030 1 1006 93 93 LEU CA C 56.086 0.300 1 1007 93 93 LEU CB C 42.457 0.300 1 1008 93 93 LEU CD1 C 23.809 0.300 2 1009 93 93 LEU CD2 C 26.978 0.300 2 1010 93 93 LEU CG C 27.490 0.300 1 1011 93 93 LEU N N 117.081 0.300 1 1012 94 94 ASN H H 8.210 0.030 1 1013 94 94 ASN HA H 4.599 0.030 1 1014 94 94 ASN HB2 H 2.396 0.030 2 1015 94 94 ASN HB3 H 2.991 0.030 2 1016 94 94 ASN HD21 H 7.933 0.030 2 1017 94 94 ASN HD22 H 6.378 0.030 2 1018 94 94 ASN CA C 57.906 0.300 1 1019 94 94 ASN CB C 36.892 0.300 1 1020 94 94 ASN N N 118.941 0.300 1 1021 94 94 ASN ND2 N 113.264 0.300 1 1022 95 95 PRO HA H 4.233 0.030 1 1023 95 95 PRO HB2 H 2.583 0.030 2 1024 95 95 PRO HB3 H 1.836 0.030 2 1025 95 95 PRO HD2 H 3.221 0.030 2 1026 95 95 PRO HD3 H 4.071 0.030 2 1027 95 95 PRO HG2 H 2.175 0.030 2 1028 95 95 PRO HG3 H 2.466 0.030 2 1029 95 95 PRO C C 178.818 0.300 1 1030 95 95 PRO CA C 66.102 0.300 1 1031 95 95 PRO CB C 31.963 0.300 1 1032 95 95 PRO CD C 51.173 0.300 1 1033 95 95 PRO CG C 29.079 0.300 1 1034 96 96 TYR H H 6.178 0.030 1 1035 96 96 TYR HA H 3.092 0.030 1 1036 96 96 TYR HB2 H 2.893 0.030 2 1037 96 96 TYR HB3 H 2.452 0.030 2 1038 96 96 TYR HD1 H 6.575 0.030 1 1039 96 96 TYR HD2 H 6.575 0.030 1 1040 96 96 TYR HE1 H 6.641 0.030 1 1041 96 96 TYR HE2 H 6.641 0.030 1 1042 96 96 TYR C C 175.831 0.300 1 1043 96 96 TYR CA C 59.885 0.300 1 1044 96 96 TYR CB C 38.271 0.300 1 1045 96 96 TYR CD1 C 132.689 0.300 1 1046 96 96 TYR CD2 C 132.689 0.300 1 1047 96 96 TYR CE1 C 117.590 0.300 1 1048 96 96 TYR CE2 C 117.590 0.300 1 1049 96 96 TYR N N 115.812 0.300 1 1050 97 97 ASN H H 8.339 0.030 1 1051 97 97 ASN HA H 4.186 0.030 1 1052 97 97 ASN HB2 H 2.946 0.030 2 1053 97 97 ASN HB3 H 2.811 0.030 2 1054 97 97 ASN HD21 H 6.919 0.030 2 1055 97 97 ASN HD22 H 8.364 0.030 2 1056 97 97 ASN C C 179.196 0.300 1 1057 97 97 ASN CA C 56.114 0.300 1 1058 97 97 ASN CB C 38.011 0.300 1 1059 97 97 ASN N N 118.105 0.300 1 1060 97 97 ASN ND2 N 112.374 0.300 1 1061 98 98 LEU H H 8.240 0.030 1 1062 98 98 LEU HA H 4.091 0.030 1 1063 98 98 LEU HB2 H 1.762 0.030 2 1064 98 98 LEU HB3 H 1.468 0.030 2 1065 98 98 LEU HD1 H 0.847 0.030 1 1066 98 98 LEU HD2 H 0.892 0.030 1 1067 98 98 LEU HG H 1.712 0.030 1 1068 98 98 LEU C C 179.513 0.300 1 1069 98 98 LEU CA C 57.673 0.300 1 1070 98 98 LEU CB C 41.563 0.300 1 1071 98 98 LEU CD1 C 25.037 0.300 2 1072 98 98 LEU CD2 C 23.150 0.300 2 1073 98 98 LEU CG C 26.874 0.300 1 1074 98 98 LEU N N 121.082 0.300 1 1075 99 99 PHE H H 7.640 0.030 1 1076 99 99 PHE HA H 4.298 0.030 1 1077 99 99 PHE HB2 H 3.204 0.030 2 1078 99 99 PHE HB3 H 3.041 0.030 2 1079 99 99 PHE HD1 H 7.117 0.030 1 1080 99 99 PHE HD2 H 7.117 0.030 1 1081 99 99 PHE HE1 H 7.371 0.030 1 1082 99 99 PHE HE2 H 7.371 0.030 1 1083 99 99 PHE C C 178.185 0.300 1 1084 99 99 PHE CA C 60.209 0.300 1 1085 99 99 PHE CB C 38.660 0.300 1 1086 99 99 PHE CD1 C 132.554 0.300 1 1087 99 99 PHE CD2 C 132.554 0.300 1 1088 99 99 PHE CE1 C 131.267 0.300 1 1089 99 99 PHE CE2 C 131.267 0.300 1 1090 99 99 PHE N N 123.055 0.300 1 1091 100 100 LEU H H 7.969 0.030 1 1092 100 100 LEU HA H 3.624 0.030 1 1093 100 100 LEU HB2 H 1.539 0.030 2 1094 100 100 LEU HB3 H 1.327 0.030 2 1095 100 100 LEU HD1 H 0.673 0.030 1 1096 100 100 LEU HD2 H 0.712 0.030 1 1097 100 100 LEU HG H 1.263 0.030 1 1098 100 100 LEU C C 178.937 0.300 1 1099 100 100 LEU CA C 56.757 0.300 1 1100 100 100 LEU CB C 42.142 0.300 1 1101 100 100 LEU CD1 C 25.179 0.300 2 1102 100 100 LEU CD2 C 22.679 0.300 2 1103 100 100 LEU CG C 26.177 0.300 1 1104 100 100 LEU N N 120.216 0.300 1 1105 101 101 SER H H 7.712 0.030 1 1106 101 101 SER HA H 4.300 0.030 1 1107 101 101 SER HB2 H 3.990 0.030 2 1108 101 101 SER HB3 H 3.907 0.030 2 1109 101 101 SER C C 175.252 0.300 1 1110 101 101 SER CA C 59.559 0.300 1 1111 101 101 SER CB C 63.811 0.300 1 1112 101 101 SER N N 112.532 0.300 1 1113 102 102 GLY H H 7.691 0.030 1 1114 102 102 GLY HA2 H 3.924 0.030 2 1115 102 102 GLY HA3 H 3.969 0.030 2 1116 102 102 GLY C C 174.400 0.300 1 1117 102 102 GLY CA C 45.795 0.300 1 1118 102 102 GLY N N 109.487 0.300 1 1119 103 103 ASP H H 8.080 0.030 1 1120 103 103 ASP HA H 4.583 0.030 1 1121 103 103 ASP HB2 H 2.503 0.030 2 1122 103 103 ASP HB3 H 2.653 0.030 2 1123 103 103 ASP C C 176.822 0.300 1 1124 103 103 ASP CA C 54.981 0.300 1 1125 103 103 ASP CB C 41.703 0.300 1 1126 103 103 ASP N N 120.988 0.300 1 1127 104 104 SER H H 8.205 0.030 1 1128 104 104 SER HA H 4.323 0.030 1 1129 104 104 SER HB2 H 3.906 0.030 1 1130 104 104 SER HB3 H 3.906 0.030 1 1131 104 104 SER C C 175.031 0.300 1 1132 104 104 SER CA C 59.602 0.300 1 1133 104 104 SER CB C 63.664 0.300 1 1134 104 104 SER N N 115.663 0.300 1 1135 105 105 LEU H H 8.093 0.030 1 1136 105 105 LEU HA H 4.336 0.030 1 1137 105 105 LEU HB2 H 1.706 0.030 2 1138 105 105 LEU HB3 H 1.633 0.030 2 1139 105 105 LEU HD1 H 0.938 0.030 1 1140 105 105 LEU HD2 H 0.875 0.030 1 1141 105 105 LEU C C 177.864 0.300 1 1142 105 105 LEU CA C 55.716 0.300 1 1143 105 105 LEU CB C 41.919 0.300 1 1144 105 105 LEU CD1 C 25.036 0.300 2 1145 105 105 LEU CD2 C 23.390 0.300 2 1146 105 105 LEU CG C 26.844 0.300 1 1147 105 105 LEU N N 122.374 0.300 1 1148 106 106 ARG H H 8.010 0.030 1 1149 106 106 ARG HA H 4.266 0.030 1 1150 106 106 ARG HB2 H 1.877 0.030 2 1151 106 106 ARG HB3 H 1.824 0.030 2 1152 106 106 ARG HD2 H 3.197 0.030 1 1153 106 106 ARG HD3 H 3.197 0.030 1 1154 106 106 ARG HG2 H 1.622 0.030 1 1155 106 106 ARG HG3 H 1.622 0.030 1 1156 106 106 ARG C C 176.550 0.300 1 1157 106 106 ARG CA C 56.920 0.300 1 1158 106 106 ARG CB C 30.570 0.300 1 1159 106 106 ARG CD C 43.230 0.300 1 1160 106 106 ARG CG C 27.330 0.300 1 1161 106 106 ARG N N 120.209 0.300 1 1162 107 107 CYS HA H 4.465 0.030 1 1163 107 107 CYS HB2 H 2.957 0.030 1 1164 107 107 CYS HB3 H 2.957 0.030 1 1165 107 107 CYS C C 174.657 0.300 1 1166 107 107 CYS CA C 58.940 0.300 1 1167 107 107 CYS CB C 27.820 0.300 1 1168 107 107 CYS N N 118.935 0.300 1 1169 108 108 LEU H H 8.201 0.030 1 1170 108 108 LEU HA H 4.348 0.030 1 1171 108 108 LEU HB2 H 1.701 0.030 1 1172 108 108 LEU HB3 H 1.701 0.030 1 1173 108 108 LEU HD1 H 0.939 0.030 1 1174 108 108 LEU HD2 H 0.877 0.030 1 1175 108 108 LEU C C 177.133 0.300 1 1176 108 108 LEU CA C 55.567 0.300 1 1177 108 108 LEU CB C 42.295 0.300 1 1178 108 108 LEU CD1 C 25.096 0.300 2 1179 108 108 LEU CD2 C 23.499 0.300 2 1180 108 108 LEU CG C 26.874 0.300 1 1181 108 108 LEU N N 123.760 0.300 1 1182 109 109 GLN H H 8.186 0.030 1 1183 109 109 GLN HA H 4.346 0.030 1 1184 109 109 GLN HB2 H 2.093 0.030 2 1185 109 109 GLN HB3 H 1.990 0.030 2 1186 109 109 GLN HE21 H 7.532 0.030 2 1187 109 109 GLN HE22 H 6.871 0.030 2 1188 109 109 GLN HG2 H 2.378 0.030 1 1189 109 109 GLN HG3 H 2.378 0.030 1 1190 109 109 GLN C C 175.510 0.300 1 1191 109 109 GLN CA C 55.463 0.300 1 1192 109 109 GLN CB C 29.600 0.300 1 1193 109 109 GLN CG C 33.895 0.300 1 1194 109 109 GLN N N 120.562 0.300 1 1195 109 109 GLN NE2 N 112.530 0.300 1 1196 110 110 LYS H H 8.326 0.030 1 1197 110 110 LYS HA H 4.588 0.030 1 1198 110 110 LYS HB2 H 1.738 0.030 2 1199 110 110 LYS HB3 H 1.864 0.030 2 1200 110 110 LYS HD2 H 1.725 0.030 1 1201 110 110 LYS HD3 H 1.725 0.030 1 1202 110 110 LYS HG2 H 1.492 0.030 1 1203 110 110 LYS HG3 H 1.492 0.030 1 1204 110 110 LYS C C 174.455 0.300 1 1205 110 110 LYS CA C 54.298 0.300 1 1206 110 110 LYS CB C 32.500 0.300 1 1207 110 110 LYS CD C 29.210 0.300 1 1208 110 110 LYS CE C 41.767 0.300 1 1209 110 110 LYS CG C 24.524 0.300 1 1210 110 110 LYS N N 123.904 0.300 1 1211 111 111 PRO HA H 4.415 0.030 1 1212 111 111 PRO HB2 H 2.254 0.030 2 1213 111 111 PRO HB3 H 1.874 0.030 2 1214 111 111 PRO HD2 H 3.666 0.030 2 1215 111 111 PRO HD3 H 3.791 0.030 2 1216 111 111 PRO HG2 H 2.010 0.030 1 1217 111 111 PRO HG3 H 2.010 0.030 1 1218 111 111 PRO C C 176.397 0.300 1 1219 111 111 PRO CA C 63.271 0.300 1 1220 111 111 PRO CB C 32.148 0.300 1 1221 111 111 PRO CD C 50.606 0.300 1 1222 111 111 PRO CG C 27.332 0.300 1 1223 112 112 ASN H H 8.514 0.030 1 1224 112 112 ASN HA H 4.707 0.030 1 1225 112 112 ASN HB2 H 2.760 0.030 2 1226 112 112 ASN HB3 H 2.853 0.030 2 1227 112 112 ASN HD21 H 7.619 0.030 2 1228 112 112 ASN HD22 H 6.932 0.030 2 1229 112 112 ASN C C 175.068 0.300 1 1230 112 112 ASN CA C 53.146 0.300 1 1231 112 112 ASN CB C 38.789 0.300 1 1232 112 112 ASN N N 118.721 0.300 1 1233 112 112 ASN ND2 N 113.000 0.300 1 1234 113 113 LEU H H 8.307 0.030 1 1235 113 113 LEU HA H 4.440 0.030 1 1236 113 113 LEU HB2 H 1.636 0.030 1 1237 113 113 LEU HB3 H 1.636 0.030 1 1238 113 113 LEU HD1 H 0.864 0.030 1 1239 113 113 LEU HD2 H 0.834 0.030 1 1240 113 113 LEU C C 177.549 0.300 1 1241 113 113 LEU CA C 55.302 0.300 1 1242 113 113 LEU CB C 42.300 0.300 1 1243 113 113 LEU CD1 C 25.005 0.300 2 1244 113 113 LEU CD2 C 23.321 0.300 2 1245 113 113 LEU CG C 26.945 0.300 1 1246 113 113 LEU N N 123.039 0.300 1 1247 114 114 THR H H 8.166 0.030 1 1248 114 114 THR HA H 4.411 0.030 1 1249 114 114 THR HB H 4.281 0.030 1 1250 114 114 THR HG2 H 1.207 0.030 1 1251 114 114 THR C C 174.542 0.300 1 1252 114 114 THR CA C 61.741 0.300 1 1253 114 114 THR CB C 69.928 0.300 1 1254 114 114 THR CG2 C 21.541 0.300 1 1255 114 114 THR N N 114.208 0.300 1 1256 115 115 SER H H 8.285 0.030 1 1257 115 115 SER HA H 4.478 0.030 1 1258 115 115 SER HB2 H 3.852 0.030 1 1259 115 115 SER HB3 H 3.852 0.030 1 1260 115 115 SER C C 174.209 0.300 1 1261 115 115 SER CA C 58.407 0.300 1 1262 115 115 SER CB C 63.860 0.300 1 1263 115 115 SER N N 117.585 0.300 1 1264 116 116 ASP H H 8.417 0.030 1 1265 116 116 ASP HA H 4.698 0.030 1 1266 116 116 ASP HB2 H 2.729 0.030 2 1267 116 116 ASP HB3 H 2.659 0.030 2 1268 116 116 ASP C C 176.426 0.300 1 1269 116 116 ASP CA C 54.472 0.300 1 1270 116 116 ASP CB C 41.343 0.300 1 1271 116 116 ASP N N 122.647 0.300 1 1272 117 117 THR H H 8.097 0.030 1 1273 117 117 THR HA H 4.313 0.030 1 1274 117 117 THR HB H 4.260 0.030 1 1275 117 117 THR HG2 H 1.204 0.030 1 1276 117 117 THR C C 174.711 0.300 1 1277 117 117 THR CA C 61.991 0.300 1 1278 117 117 THR CB C 69.697 0.300 1 1279 117 117 THR CG2 C 21.683 0.300 1 1280 117 117 THR N N 114.274 0.300 1 1281 118 118 LYS H H 8.303 0.030 1 1282 118 118 LYS HA H 4.316 0.030 1 1283 118 118 LYS HB2 H 1.783 0.030 2 1284 118 118 LYS HB3 H 1.849 0.030 2 1285 118 118 LYS HD2 H 1.684 0.030 1 1286 118 118 LYS HD3 H 1.684 0.030 1 1287 118 118 LYS HE2 H 2.958 0.030 1 1288 118 118 LYS HE3 H 2.958 0.030 1 1289 118 118 LYS HG2 H 1.431 0.030 1 1290 118 118 LYS HG3 H 1.431 0.030 1 1291 118 118 LYS C C 176.292 0.300 1 1292 118 118 LYS CA C 56.510 0.300 1 1293 118 118 LYS CB C 32.875 0.300 1 1294 118 118 LYS CD C 28.936 0.300 1 1295 118 118 LYS CE C 42.092 0.300 1 1296 118 118 LYS CG C 24.654 0.300 1 1297 118 118 LYS N N 123.547 0.300 1 1298 119 119 ASP H H 8.345 0.030 1 1299 119 119 ASP HA H 4.555 0.030 1 1300 119 119 ASP HB2 H 2.608 0.030 2 1301 119 119 ASP HB3 H 2.697 0.030 2 1302 119 119 ASP C C 175.904 0.300 1 1303 119 119 ASP CA C 54.666 0.300 1 1304 119 119 ASP CB C 41.124 0.300 1 1305 119 119 ASP N N 121.149 0.300 1 1306 120 120 LYS H H 8.079 0.030 1 1307 120 120 LYS HA H 4.281 0.030 1 1308 120 120 LYS HB2 H 1.746 0.030 2 1309 120 120 LYS HB3 H 1.691 0.030 2 1310 120 120 LYS C C 176.026 0.300 1 1311 120 120 LYS CA C 56.120 0.300 1 1312 120 120 LYS CB C 33.257 0.300 1 1313 120 120 LYS CD C 28.936 0.300 1 1314 120 120 LYS CE C 42.163 0.300 1 1315 120 120 LYS CG C 24.283 0.300 1 1316 120 120 LYS N N 120.611 0.300 1 1317 121 121 GLU H H 8.337 0.030 1 1318 121 121 GLU HA H 4.231 0.030 1 1319 121 121 GLU HB2 H 1.863 0.030 2 1320 121 121 GLU HB3 H 2.005 0.030 2 1321 121 121 GLU HG2 H 2.304 0.030 2 1322 121 121 GLU HG3 H 2.158 0.030 2 1323 121 121 GLU C C 175.065 0.300 1 1324 121 121 GLU CA C 56.599 0.300 1 1325 121 121 GLU CB C 30.544 0.300 1 1326 121 121 GLU CG C 36.397 0.300 1 1327 121 121 GLU N N 122.162 0.300 1 1328 122 122 TYR H H 7.650 0.030 1 1329 122 122 TYR HA H 4.363 0.030 1 1330 122 122 TYR HB2 H 3.071 0.030 2 1331 122 122 TYR HB3 H 2.886 0.030 2 1332 122 122 TYR HD1 H 7.100 0.030 1 1333 122 122 TYR HD2 H 7.100 0.030 1 1334 122 122 TYR HE1 H 6.820 0.030 1 1335 122 122 TYR HE2 H 6.820 0.030 1 1336 122 122 TYR C C 180.216 0.300 1 1337 122 122 TYR CA C 59.115 0.300 1 1338 122 122 TYR CB C 39.493 0.300 1 1339 122 122 TYR CD1 C 133.369 0.300 1 1340 122 122 TYR CD2 C 133.369 0.300 1 1341 122 122 TYR CE1 C 117.971 0.300 1 1342 122 122 TYR CE2 C 117.971 0.300 1 1343 122 122 TYR N N 125.164 0.300 1 stop_ save_