data_11322 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the SANT domain of human KIAA1915 protein ; _BMRB_accession_number 11322 _BMRB_flat_file_name bmr11322.str _Entry_type original _Submission_date 2010-08-10 _Accession_date 2010-08-10 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yoneyama M. . . 2 Umehara T. . . 3 Saito K. . . 4 Tochio N. . . 5 Koshiba S. . . 6 Inoue M. . . 7 Tanaka A. . . 8 Kigawa T. . . 9 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" 457 "13C chemical shifts" 329 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-12-01 original author . stop_ _Original_release_date 2010-12-01 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural and functional differences of SWIRM domain subtypes.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17428495 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yoneyama Misao . . 2 Tochio Naoya . . 3 Umehara Takashi . . 4 Koshiba Seizo . . 5 Inoue Makoto . . 6 Yabuki Takashi . . 7 Aoki Masaaki . . 8 Seki Eiko . . 9 Matsuda Takayoshi . . 10 Watanabe Satoru . . 11 Tomo Yasuko . . 12 Nishimura Yuji . . 13 Harada Takushi . . 14 Terada Takaho . . 15 Shirouzu Mikako . . 16 Hayashizaki Yoshihide . . 17 Ohara Osamu . . 18 Tanaka Akiko . . 19 Kigawa Takanori . . 20 Yokoyama Shigeyuki . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 369 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 222 _Page_last 238 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'KIAA1915 protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SANT 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 'SANT domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 72 _Mol_residue_sequence ; GSSGSSGYSVKWTIEEKELF EQGLAKFGRRWTKISKLIGS RTVLQVKSYARQYFKNKVKC GLDKETPNQKTG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 TYR 9 SER 10 VAL 11 LYS 12 TRP 13 THR 14 ILE 15 GLU 16 GLU 17 LYS 18 GLU 19 LEU 20 PHE 21 GLU 22 GLN 23 GLY 24 LEU 25 ALA 26 LYS 27 PHE 28 GLY 29 ARG 30 ARG 31 TRP 32 THR 33 LYS 34 ILE 35 SER 36 LYS 37 LEU 38 ILE 39 GLY 40 SER 41 ARG 42 THR 43 VAL 44 LEU 45 GLN 46 VAL 47 LYS 48 SER 49 TYR 50 ALA 51 ARG 52 GLN 53 TYR 54 PHE 55 LYS 56 ASN 57 LYS 58 VAL 59 LYS 60 CYS 61 GLY 62 LEU 63 ASP 64 LYS 65 GLU 66 THR 67 PRO 68 ASN 69 GLN 70 LYS 71 THR 72 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-22 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 2CU7 "Solution Structure Of The Sant Domain Of Human Kiaa1915 Protein" 100.00 72 100.00 100.00 5.22e-43 DBJ BAB67808 "KIAA1915 protein [Homo sapiens]" 93.06 726 97.01 98.51 1.40e-35 GB AAI67849 "Myb-like, SWIRM and MPN domains 1 [synthetic construct]" 93.06 828 97.01 98.51 1.99e-35 REF NP_001078956 "histone H2A deubiquitinase MYSM1 [Homo sapiens]" 93.06 828 97.01 98.51 1.99e-35 REF XP_003824269 "PREDICTED: histone H2A deubiquitinase MYSM1 isoform X1 [Pan paniscus]" 93.06 828 97.01 98.51 1.97e-35 REF XP_004025928 "PREDICTED: histone H2A deubiquitinase MYSM1 [Gorilla gorilla gorilla]" 93.06 828 97.01 98.51 1.55e-35 REF XP_006710377 "PREDICTED: histone H2A deubiquitinase MYSM1 isoform X1 [Homo sapiens]" 93.06 827 97.01 98.51 2.02e-35 REF XP_008976222 "PREDICTED: histone H2A deubiquitinase MYSM1 isoform X2 [Pan paniscus]" 93.06 827 97.01 98.51 1.96e-35 SP Q5VVJ2 "RecName: Full=Histone H2A deubiquitinase MYSM1; Short=2A-DUB; AltName: Full=Myb-like, SWIRM and MPN domain-containing protein 1" 93.06 828 97.01 98.51 1.99e-35 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . P041018-13 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.83mM SANT domain U-15N, {13C;} 20mM Acetate buffer Na {(pH4.5);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.83 mM '[U-13C; U-15N]' 'Acetate buffer Na' 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 2.6 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20020425 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 0.9295 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 4.5 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 'SANT 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 2 2 SER H H 8.717 0.030 1 2 2 2 SER HA H 4.584 0.030 1 3 2 2 SER HB2 H 3.917 0.030 1 4 2 2 SER HB3 H 3.917 0.030 1 5 2 2 SER C C 174.801 0.300 1 6 2 2 SER CA C 58.330 0.300 1 7 2 2 SER CB C 63.885 0.300 1 8 2 2 SER N N 115.830 0.300 1 9 3 3 SER H H 8.576 0.030 1 10 3 3 SER HA H 4.505 0.030 1 11 3 3 SER HB2 H 3.917 0.030 1 12 3 3 SER HB3 H 3.917 0.030 1 13 3 3 SER C C 175.104 0.300 1 14 3 3 SER CA C 58.650 0.300 1 15 3 3 SER CB C 63.944 0.300 1 16 3 3 SER N N 118.112 0.300 1 17 4 4 GLY H H 8.467 0.030 1 18 4 4 GLY HA2 H 4.034 0.030 1 19 4 4 GLY HA3 H 4.034 0.030 1 20 4 4 GLY C C 174.400 0.300 1 21 4 4 GLY CA C 45.455 0.300 1 22 4 4 GLY N N 110.931 0.300 1 23 5 5 SER H H 8.270 0.030 1 24 5 5 SER HA H 4.505 0.030 1 25 5 5 SER HB2 H 3.890 0.030 1 26 5 5 SER HB3 H 3.890 0.030 1 27 5 5 SER C C 174.898 0.300 1 28 5 5 SER CA C 58.364 0.300 1 29 5 5 SER CB C 63.986 0.300 1 30 5 5 SER N N 115.739 0.300 1 31 6 6 SER H H 8.420 0.030 1 32 6 6 SER HA H 4.481 0.030 1 33 6 6 SER HB2 H 3.889 0.030 1 34 6 6 SER HB3 H 3.889 0.030 1 35 6 6 SER C C 174.995 0.300 1 36 6 6 SER CA C 58.739 0.300 1 37 6 6 SER CB C 63.887 0.300 1 38 6 6 SER N N 117.908 0.300 1 39 7 7 GLY H H 8.352 0.030 1 40 7 7 GLY HA2 H 3.927 0.030 1 41 7 7 GLY HA3 H 3.927 0.030 1 42 7 7 GLY C C 173.914 0.300 1 43 7 7 GLY CA C 45.338 0.300 1 44 7 7 GLY N N 110.456 0.300 1 45 8 8 TYR H H 8.038 0.030 1 46 8 8 TYR HA H 4.604 0.030 1 47 8 8 TYR HB2 H 3.060 0.030 2 48 8 8 TYR HB3 H 2.979 0.030 2 49 8 8 TYR HD1 H 7.122 0.030 1 50 8 8 TYR HD2 H 7.122 0.030 1 51 8 8 TYR HE1 H 6.822 0.030 1 52 8 8 TYR HE2 H 6.822 0.030 1 53 8 8 TYR C C 175.978 0.300 1 54 8 8 TYR CA C 58.032 0.300 1 55 8 8 TYR CB C 38.868 0.300 1 56 8 8 TYR CD1 C 133.214 0.300 1 57 8 8 TYR CD2 C 133.214 0.300 1 58 8 8 TYR CE1 C 118.266 0.300 1 59 8 8 TYR CE2 C 118.266 0.300 1 60 8 8 TYR N N 120.081 0.300 1 61 9 9 SER H H 8.218 0.030 1 62 9 9 SER HA H 4.489 0.030 1 63 9 9 SER HB2 H 3.847 0.030 1 64 9 9 SER HB3 H 3.847 0.030 1 65 9 9 SER C C 174.266 0.300 1 66 9 9 SER CA C 58.011 0.300 1 67 9 9 SER CB C 63.971 0.300 1 68 9 9 SER N N 117.975 0.300 1 69 10 10 VAL H H 8.150 0.030 1 70 10 10 VAL HA H 4.148 0.030 1 71 10 10 VAL HB H 2.130 0.030 1 72 10 10 VAL HG1 H 1.001 0.030 1 73 10 10 VAL HG2 H 0.986 0.030 1 74 10 10 VAL C C 176.792 0.300 1 75 10 10 VAL CA C 62.671 0.300 1 76 10 10 VAL CB C 32.589 0.300 1 77 10 10 VAL CG1 C 21.200 0.300 2 78 10 10 VAL CG2 C 20.770 0.300 2 79 10 10 VAL N N 122.590 0.300 1 80 11 11 LYS H H 8.408 0.030 1 81 11 11 LYS HA H 4.466 0.030 1 82 11 11 LYS HB2 H 1.887 0.030 2 83 11 11 LYS HB3 H 1.827 0.030 2 84 11 11 LYS HD2 H 1.747 0.030 1 85 11 11 LYS HD3 H 1.747 0.030 1 86 11 11 LYS HE2 H 3.052 0.030 1 87 11 11 LYS HE3 H 3.052 0.030 1 88 11 11 LYS HG2 H 1.529 0.030 2 89 11 11 LYS HG3 H 1.509 0.030 2 90 11 11 LYS C C 176.670 0.300 1 91 11 11 LYS CA C 56.657 0.300 1 92 11 11 LYS CB C 32.833 0.300 1 93 11 11 LYS CD C 29.254 0.300 1 94 11 11 LYS CE C 42.211 0.300 1 95 11 11 LYS CG C 24.913 0.300 1 96 11 11 LYS N N 125.843 0.300 1 97 12 12 TRP H H 8.955 0.030 1 98 12 12 TRP HA H 4.657 0.030 1 99 12 12 TRP HB2 H 3.105 0.030 2 100 12 12 TRP HB3 H 2.883 0.030 2 101 12 12 TRP HD1 H 7.258 0.030 1 102 12 12 TRP HE1 H 10.137 0.030 1 103 12 12 TRP HE3 H 6.582 0.030 1 104 12 12 TRP HH2 H 6.569 0.030 1 105 12 12 TRP HZ2 H 6.858 0.030 1 106 12 12 TRP HZ3 H 6.502 0.030 1 107 12 12 TRP C C 177.714 0.300 1 108 12 12 TRP CA C 57.801 0.300 1 109 12 12 TRP CB C 29.236 0.300 1 110 12 12 TRP CD1 C 124.589 0.300 1 111 12 12 TRP CE3 C 120.497 0.300 1 112 12 12 TRP CH2 C 122.016 0.300 1 113 12 12 TRP CZ2 C 112.004 0.300 1 114 12 12 TRP CZ3 C 120.640 0.300 1 115 12 12 TRP N N 126.499 0.300 1 116 12 12 TRP NE1 N 128.341 0.300 1 117 13 13 THR H H 9.399 0.030 1 118 13 13 THR HA H 4.501 0.030 1 119 13 13 THR HB H 4.819 0.030 1 120 13 13 THR HG2 H 1.302 0.030 1 121 13 13 THR C C 175.760 0.300 1 122 13 13 THR CA C 60.562 0.300 1 123 13 13 THR CB C 71.278 0.300 1 124 13 13 THR CG2 C 21.866 0.300 1 125 13 13 THR N N 115.467 0.300 1 126 14 14 ILE H H 8.744 0.030 1 127 14 14 ILE HA H 3.880 0.030 1 128 14 14 ILE HB H 1.947 0.030 1 129 14 14 ILE HD1 H 0.999 0.030 1 130 14 14 ILE HG12 H 1.690 0.030 2 131 14 14 ILE HG13 H 1.391 0.030 2 132 14 14 ILE HG2 H 1.010 0.030 1 133 14 14 ILE C C 178.067 0.300 1 134 14 14 ILE CA C 64.725 0.300 1 135 14 14 ILE CB C 37.731 0.300 1 136 14 14 ILE CD1 C 13.182 0.300 1 137 14 14 ILE CG1 C 29.008 0.300 1 138 14 14 ILE CG2 C 17.432 0.300 1 139 14 14 ILE N N 120.582 0.300 1 140 15 15 GLU H H 8.492 0.030 1 141 15 15 GLU HA H 4.152 0.030 1 142 15 15 GLU HB2 H 2.141 0.030 2 143 15 15 GLU HB3 H 1.964 0.030 2 144 15 15 GLU HG2 H 2.513 0.030 2 145 15 15 GLU HG3 H 2.363 0.030 2 146 15 15 GLU C C 179.196 0.300 1 147 15 15 GLU CA C 60.232 0.300 1 148 15 15 GLU CB C 28.622 0.300 1 149 15 15 GLU CG C 35.857 0.300 1 150 15 15 GLU N N 120.023 0.300 1 151 16 16 GLU H H 7.882 0.030 1 152 16 16 GLU HA H 3.812 0.030 1 153 16 16 GLU HB2 H 2.360 0.030 2 154 16 16 GLU HB3 H 1.738 0.030 2 155 16 16 GLU HG2 H 2.361 0.030 2 156 16 16 GLU HG3 H 1.660 0.030 2 157 16 16 GLU C C 178.940 0.300 1 158 16 16 GLU CA C 60.155 0.300 1 159 16 16 GLU CB C 30.653 0.300 1 160 16 16 GLU CG C 37.370 0.300 1 161 16 16 GLU N N 119.462 0.300 1 162 17 17 LYS H H 8.573 0.030 1 163 17 17 LYS HA H 3.965 0.030 1 164 17 17 LYS HB2 H 2.125 0.030 2 165 17 17 LYS HB3 H 2.069 0.030 2 166 17 17 LYS HD2 H 1.775 0.030 2 167 17 17 LYS HD3 H 1.753 0.030 2 168 17 17 LYS HE2 H 3.049 0.030 2 169 17 17 LYS HE3 H 2.950 0.030 2 170 17 17 LYS HG2 H 1.965 0.030 2 171 17 17 LYS HG3 H 1.491 0.030 2 172 17 17 LYS C C 180.143 0.300 1 173 17 17 LYS CA C 61.140 0.300 1 174 17 17 LYS CB C 32.589 0.300 1 175 17 17 LYS CD C 30.149 0.300 1 176 17 17 LYS CE C 42.097 0.300 1 177 17 17 LYS CG C 26.358 0.300 1 178 17 17 LYS N N 118.555 0.300 1 179 18 18 GLU H H 8.475 0.030 1 180 18 18 GLU HA H 4.305 0.030 1 181 18 18 GLU HB2 H 2.340 0.030 2 182 18 18 GLU HB3 H 2.167 0.030 2 183 18 18 GLU HG2 H 2.674 0.030 2 184 18 18 GLU HG3 H 2.479 0.030 2 185 18 18 GLU C C 179.706 0.300 1 186 18 18 GLU CA C 59.176 0.300 1 187 18 18 GLU CB C 28.571 0.300 1 188 18 18 GLU CG C 34.928 0.300 1 189 18 18 GLU N N 120.560 0.300 1 190 19 19 LEU H H 8.406 0.030 1 191 19 19 LEU HA H 4.157 0.030 1 192 19 19 LEU HB2 H 2.112 0.030 2 193 19 19 LEU HB3 H 1.277 0.030 2 194 19 19 LEU HD1 H 1.045 0.030 1 195 19 19 LEU HD2 H 0.899 0.030 1 196 19 19 LEU HG H 1.921 0.030 1 197 19 19 LEU C C 179.281 0.300 1 198 19 19 LEU CA C 58.240 0.300 1 199 19 19 LEU CB C 43.295 0.300 1 200 19 19 LEU CD1 C 26.347 0.300 2 201 19 19 LEU CD2 C 22.578 0.300 2 202 19 19 LEU CG C 27.483 0.300 1 203 19 19 LEU N N 121.585 0.300 1 204 20 20 PHE H H 8.571 0.030 1 205 20 20 PHE HA H 4.074 0.030 1 206 20 20 PHE HB2 H 3.476 0.030 2 207 20 20 PHE HB3 H 3.315 0.030 2 208 20 20 PHE HD1 H 7.037 0.030 1 209 20 20 PHE HD2 H 7.037 0.030 1 210 20 20 PHE HE1 H 6.540 0.030 1 211 20 20 PHE HE2 H 6.540 0.030 1 212 20 20 PHE HZ H 6.853 0.030 1 213 20 20 PHE C C 176.197 0.300 1 214 20 20 PHE CA C 62.848 0.300 1 215 20 20 PHE CB C 38.941 0.300 1 216 20 20 PHE CD1 C 131.903 0.300 1 217 20 20 PHE CD2 C 131.903 0.300 1 218 20 20 PHE CE1 C 131.010 0.300 1 219 20 20 PHE CE2 C 131.010 0.300 1 220 20 20 PHE CZ C 128.233 0.300 1 221 20 20 PHE N N 120.377 0.300 1 222 21 21 GLU H H 7.786 0.030 1 223 21 21 GLU HA H 3.740 0.030 1 224 21 21 GLU HB2 H 2.373 0.030 2 225 21 21 GLU HB3 H 2.219 0.030 2 226 21 21 GLU HG2 H 2.824 0.030 2 227 21 21 GLU HG3 H 2.452 0.030 2 228 21 21 GLU C C 180.069 0.300 1 229 21 21 GLU CA C 60.436 0.300 1 230 21 21 GLU CB C 29.332 0.300 1 231 21 21 GLU CG C 37.226 0.300 1 232 21 21 GLU N N 117.947 0.300 1 233 22 22 GLN H H 8.503 0.030 1 234 22 22 GLN HA H 4.072 0.030 1 235 22 22 GLN HB2 H 2.218 0.030 2 236 22 22 GLN HB3 H 2.100 0.030 2 237 22 22 GLN HE21 H 7.467 0.030 2 238 22 22 GLN HE22 H 6.800 0.030 2 239 22 22 GLN HG2 H 2.622 0.030 2 240 22 22 GLN HG3 H 2.294 0.030 2 241 22 22 GLN C C 179.110 0.300 1 242 22 22 GLN CA C 58.859 0.300 1 243 22 22 GLN CB C 28.632 0.300 1 244 22 22 GLN CG C 34.148 0.300 1 245 22 22 GLN N N 120.567 0.300 1 246 22 22 GLN NE2 N 110.631 0.300 1 247 23 23 GLY H H 8.981 0.030 1 248 23 23 GLY HA2 H 3.643 0.030 1 249 23 23 GLY HA3 H 3.643 0.030 1 250 23 23 GLY C C 174.388 0.300 1 251 23 23 GLY CA C 47.858 0.300 1 252 23 23 GLY N N 109.137 0.300 1 253 24 24 LEU H H 8.529 0.030 1 254 24 24 LEU HA H 4.139 0.030 1 255 24 24 LEU HB2 H 1.489 0.030 2 256 24 24 LEU HB3 H 1.309 0.030 2 257 24 24 LEU HD1 H 0.817 0.030 1 258 24 24 LEU HD2 H 0.925 0.030 1 259 24 24 LEU HG H 1.322 0.030 1 260 24 24 LEU C C 180.434 0.300 1 261 24 24 LEU CA C 57.466 0.300 1 262 24 24 LEU CB C 42.319 0.300 1 263 24 24 LEU CD1 C 25.540 0.300 2 264 24 24 LEU CD2 C 25.020 0.300 2 265 24 24 LEU CG C 26.532 0.300 1 266 24 24 LEU N N 124.218 0.300 1 267 25 25 ALA H H 7.504 0.030 1 268 25 25 ALA HA H 4.065 0.030 1 269 25 25 ALA HB H 1.479 0.030 1 270 25 25 ALA C C 179.256 0.300 1 271 25 25 ALA CA C 54.758 0.300 1 272 25 25 ALA CB C 18.131 0.300 1 273 25 25 ALA N N 120.574 0.300 1 274 26 26 LYS H H 7.683 0.030 1 275 26 26 LYS HA H 3.952 0.030 1 276 26 26 LYS HB2 H 1.123 0.030 2 277 26 26 LYS HB3 H 0.850 0.030 2 278 26 26 LYS HD2 H 1.303 0.030 2 279 26 26 LYS HD3 H 1.253 0.030 2 280 26 26 LYS HE2 H 2.796 0.030 1 281 26 26 LYS HE3 H 2.796 0.030 1 282 26 26 LYS HG2 H 1.061 0.030 2 283 26 26 LYS HG3 H 0.762 0.030 2 284 26 26 LYS C C 178.419 0.300 1 285 26 26 LYS CA C 58.407 0.300 1 286 26 26 LYS CB C 33.620 0.300 1 287 26 26 LYS CD C 29.242 0.300 1 288 26 26 LYS CE C 41.850 0.300 1 289 26 26 LYS CG C 24.748 0.300 1 290 26 26 LYS N N 116.109 0.300 1 291 27 27 PHE H H 8.790 0.030 1 292 27 27 PHE HA H 5.002 0.030 1 293 27 27 PHE HB2 H 3.216 0.030 2 294 27 27 PHE HB3 H 2.868 0.030 2 295 27 27 PHE HD1 H 7.197 0.030 1 296 27 27 PHE HD2 H 7.197 0.030 1 297 27 27 PHE HE1 H 7.322 0.030 1 298 27 27 PHE HE2 H 7.322 0.030 1 299 27 27 PHE HZ H 7.384 0.030 1 300 27 27 PHE C C 177.362 0.300 1 301 27 27 PHE CA C 56.466 0.300 1 302 27 27 PHE CB C 40.788 0.300 1 303 27 27 PHE CD1 C 131.673 0.300 1 304 27 27 PHE CD2 C 131.673 0.300 1 305 27 27 PHE CE1 C 131.437 0.300 1 306 27 27 PHE CE2 C 131.437 0.300 1 307 27 27 PHE CZ C 130.286 0.300 1 308 27 27 PHE N N 114.442 0.300 1 309 28 28 GLY H H 7.966 0.030 1 310 28 28 GLY HA2 H 4.015 0.030 2 311 28 28 GLY HA3 H 3.810 0.030 2 312 28 28 GLY C C 174.084 0.300 1 313 28 28 GLY CA C 45.323 0.300 1 314 28 28 GLY N N 110.551 0.300 1 315 29 29 ARG H H 8.178 0.030 1 316 29 29 ARG HA H 3.175 0.030 1 317 29 29 ARG HB2 H 1.345 0.030 2 318 29 29 ARG HB3 H 1.319 0.030 2 319 29 29 ARG HD2 H 3.191 0.030 2 320 29 29 ARG HD3 H 3.129 0.030 2 321 29 29 ARG HE H 7.138 0.030 1 322 29 29 ARG HG2 H 1.631 0.030 2 323 29 29 ARG HG3 H 1.334 0.030 2 324 29 29 ARG C C 175.565 0.300 1 325 29 29 ARG CA C 54.912 0.300 1 326 29 29 ARG CB C 27.446 0.300 1 327 29 29 ARG CD C 43.746 0.300 1 328 29 29 ARG CG C 27.670 0.300 1 329 29 29 ARG N N 121.113 0.300 1 330 29 29 ARG NE N 85.086 0.300 1 331 30 30 ARG H H 7.312 0.030 1 332 30 30 ARG HA H 4.275 0.030 1 333 30 30 ARG HB2 H 1.792 0.030 2 334 30 30 ARG HB3 H 1.460 0.030 2 335 30 30 ARG HD2 H 3.184 0.030 1 336 30 30 ARG HD3 H 3.184 0.030 1 337 30 30 ARG HE H 7.242 0.030 1 338 30 30 ARG HG2 H 1.643 0.030 2 339 30 30 ARG HG3 H 1.451 0.030 2 340 30 30 ARG C C 176.695 0.300 1 341 30 30 ARG CA C 53.575 0.300 1 342 30 30 ARG CB C 29.271 0.300 1 343 30 30 ARG CD C 43.663 0.300 1 344 30 30 ARG CG C 26.794 0.300 1 345 30 30 ARG N N 122.027 0.300 1 346 30 30 ARG NE N 85.391 0.300 1 347 31 31 TRP H H 7.175 0.030 1 348 31 31 TRP HA H 4.684 0.030 1 349 31 31 TRP HB2 H 3.482 0.030 2 350 31 31 TRP HB3 H 3.356 0.030 2 351 31 31 TRP HD1 H 7.510 0.030 1 352 31 31 TRP HE1 H 10.510 0.030 1 353 31 31 TRP HE3 H 7.428 0.030 1 354 31 31 TRP HH2 H 7.272 0.030 1 355 31 31 TRP HZ2 H 7.702 0.030 1 356 31 31 TRP HZ3 H 6.951 0.030 1 357 31 31 TRP C C 178.540 0.300 1 358 31 31 TRP CA C 59.036 0.300 1 359 31 31 TRP CB C 31.002 0.300 1 360 31 31 TRP CD1 C 129.625 0.300 1 361 31 31 TRP CE3 C 121.009 0.300 1 362 31 31 TRP CH2 C 123.844 0.300 1 363 31 31 TRP CZ2 C 115.093 0.300 1 364 31 31 TRP CZ3 C 121.024 0.300 1 365 31 31 TRP N N 123.150 0.300 1 366 31 31 TRP NE1 N 130.588 0.300 1 367 32 32 THR H H 8.664 0.030 1 368 32 32 THR HA H 4.062 0.030 1 369 32 32 THR HB H 4.326 0.030 1 370 32 32 THR HG2 H 1.344 0.030 1 371 32 32 THR C C 176.937 0.300 1 372 32 32 THR CA C 66.113 0.300 1 373 32 32 THR CB C 67.818 0.300 1 374 32 32 THR CG2 C 22.362 0.300 1 375 32 32 THR N N 113.115 0.300 1 376 33 33 LYS H H 6.886 0.030 1 377 33 33 LYS HA H 3.760 0.030 1 378 33 33 LYS HB2 H 1.261 0.030 2 379 33 33 LYS HB3 H 0.404 0.030 2 380 33 33 LYS HD2 H 1.236 0.030 2 381 33 33 LYS HD3 H 1.209 0.030 2 382 33 33 LYS HE2 H 2.678 0.030 1 383 33 33 LYS HE3 H 2.678 0.030 1 384 33 33 LYS HG2 H 1.137 0.030 2 385 33 33 LYS HG3 H 1.048 0.030 2 386 33 33 LYS C C 179.196 0.300 1 387 33 33 LYS CA C 58.542 0.300 1 388 33 33 LYS CB C 31.033 0.300 1 389 33 33 LYS CD C 28.596 0.300 1 390 33 33 LYS CE C 41.824 0.300 1 391 33 33 LYS CG C 25.132 0.300 1 392 33 33 LYS N N 121.317 0.300 1 393 34 34 ILE H H 7.871 0.030 1 394 34 34 ILE HA H 3.745 0.030 1 395 34 34 ILE HB H 2.032 0.030 1 396 34 34 ILE HD1 H 0.950 0.030 1 397 34 34 ILE HG12 H 2.041 0.030 2 398 34 34 ILE HG13 H 0.699 0.030 2 399 34 34 ILE HG2 H 1.273 0.030 1 400 34 34 ILE C C 177.326 0.300 1 401 34 34 ILE CA C 66.729 0.300 1 402 34 34 ILE CB C 38.841 0.300 1 403 34 34 ILE CD1 C 13.323 0.300 1 404 34 34 ILE CG1 C 31.172 0.300 1 405 34 34 ILE CG2 C 18.847 0.300 1 406 34 34 ILE N N 118.997 0.300 1 407 35 35 SER H H 8.616 0.030 1 408 35 35 SER HA H 4.108 0.030 1 409 35 35 SER HB2 H 4.032 0.030 2 410 35 35 SER HB3 H 3.955 0.030 2 411 35 35 SER CA C 62.034 0.300 1 412 35 35 SER CB C 63.382 0.300 1 413 35 35 SER N N 113.435 0.300 1 414 36 36 LYS H H 7.635 0.030 1 415 36 36 LYS HA H 4.106 0.030 1 416 36 36 LYS HB2 H 1.908 0.030 1 417 36 36 LYS HB3 H 1.908 0.030 1 418 36 36 LYS HD2 H 1.690 0.030 1 419 36 36 LYS HD3 H 1.690 0.030 1 420 36 36 LYS HE2 H 2.975 0.030 1 421 36 36 LYS HE3 H 2.975 0.030 1 422 36 36 LYS HG2 H 1.590 0.030 2 423 36 36 LYS HG3 H 1.508 0.030 2 424 36 36 LYS C C 178.176 0.300 1 425 36 36 LYS CA C 58.918 0.300 1 426 36 36 LYS CB C 32.159 0.300 1 427 36 36 LYS CD C 28.913 0.300 1 428 36 36 LYS CE C 42.180 0.300 1 429 36 36 LYS CG C 25.156 0.300 1 430 36 36 LYS N N 119.122 0.300 1 431 37 37 LEU H H 7.475 0.030 1 432 37 37 LEU HA H 4.224 0.030 1 433 37 37 LEU HB2 H 2.253 0.030 2 434 37 37 LEU HB3 H 1.793 0.030 2 435 37 37 LEU HD1 H 1.081 0.030 1 436 37 37 LEU HD2 H 1.025 0.030 1 437 37 37 LEU HG H 1.698 0.030 1 438 37 37 LEU C C 177.629 0.300 1 439 37 37 LEU CA C 57.759 0.300 1 440 37 37 LEU CB C 42.931 0.300 1 441 37 37 LEU CD1 C 23.762 0.300 2 442 37 37 LEU CD2 C 26.786 0.300 2 443 37 37 LEU CG C 27.240 0.300 1 444 37 37 LEU N N 120.124 0.300 1 445 38 38 ILE H H 8.227 0.030 1 446 38 38 ILE HA H 3.829 0.030 1 447 38 38 ILE HB H 1.688 0.030 1 448 38 38 ILE HD1 H 1.131 0.030 1 449 38 38 ILE HG12 H 2.063 0.030 2 450 38 38 ILE HG13 H 1.123 0.030 2 451 38 38 ILE HG2 H 0.823 0.030 1 452 38 38 ILE C C 178.747 0.300 1 453 38 38 ILE CA C 64.759 0.300 1 454 38 38 ILE CB C 39.972 0.300 1 455 38 38 ILE CD1 C 16.873 0.300 1 456 38 38 ILE CG1 C 28.599 0.300 1 457 38 38 ILE CG2 C 18.389 0.300 1 458 38 38 ILE N N 117.045 0.300 1 459 39 39 GLY H H 8.700 0.030 1 460 39 39 GLY HA2 H 3.638 0.030 2 461 39 39 GLY HA3 H 4.378 0.030 2 462 39 39 GLY C C 176.100 0.300 1 463 39 39 GLY CA C 46.977 0.300 1 464 39 39 GLY N N 108.305 0.300 1 465 40 40 SER H H 7.532 0.030 1 466 40 40 SER HA H 4.395 0.030 1 467 40 40 SER HB2 H 4.154 0.030 2 468 40 40 SER HB3 H 3.547 0.030 2 469 40 40 SER C C 173.805 0.300 1 470 40 40 SER CA C 57.973 0.300 1 471 40 40 SER CB C 62.955 0.300 1 472 40 40 SER N N 111.606 0.300 1 473 41 41 ARG H H 6.611 0.030 1 474 41 41 ARG HA H 4.989 0.030 1 475 41 41 ARG HB2 H 1.378 0.030 2 476 41 41 ARG HB3 H 1.147 0.030 2 477 41 41 ARG HD2 H 2.805 0.030 2 478 41 41 ARG HD3 H 2.018 0.030 2 479 41 41 ARG HE H 6.379 0.030 1 480 41 41 ARG HG2 H 0.626 0.030 2 481 41 41 ARG HG3 H -0.145 0.030 2 482 41 41 ARG C C 175.663 0.300 1 483 41 41 ARG CA C 52.237 0.300 1 484 41 41 ARG CB C 33.913 0.300 1 485 41 41 ARG CD C 41.933 0.300 1 486 41 41 ARG CG C 24.135 0.300 1 487 41 41 ARG N N 117.545 0.300 1 488 41 41 ARG NE N 84.929 0.300 1 489 42 42 THR H H 8.833 0.030 1 490 42 42 THR HA H 4.349 0.030 1 491 42 42 THR HB H 4.832 0.030 1 492 42 42 THR HG2 H 1.311 0.030 1 493 42 42 THR C C 175.250 0.300 1 494 42 42 THR CA C 60.639 0.300 1 495 42 42 THR CB C 71.443 0.300 1 496 42 42 THR CG2 C 21.604 0.300 1 497 42 42 THR N N 114.495 0.300 1 498 43 43 VAL H H 8.825 0.030 1 499 43 43 VAL HA H 3.629 0.030 1 500 43 43 VAL HB H 2.200 0.030 1 501 43 43 VAL HG1 H 1.247 0.030 1 502 43 43 VAL HG2 H 1.060 0.030 1 503 43 43 VAL C C 177.544 0.300 1 504 43 43 VAL CA C 68.071 0.300 1 505 43 43 VAL CB C 31.519 0.300 1 506 43 43 VAL CG1 C 24.102 0.300 2 507 43 43 VAL CG2 C 21.410 0.300 2 508 43 43 VAL N N 120.764 0.300 1 509 44 44 LEU H H 8.098 0.030 1 510 44 44 LEU HA H 4.058 0.030 1 511 44 44 LEU HB2 H 1.744 0.030 2 512 44 44 LEU HB3 H 1.592 0.030 2 513 44 44 LEU HD1 H 0.978 0.030 1 514 44 44 LEU HD2 H 0.928 0.030 1 515 44 44 LEU HG H 1.764 0.030 1 516 44 44 LEU C C 180.483 0.300 1 517 44 44 LEU CA C 58.451 0.300 1 518 44 44 LEU CB C 41.736 0.300 1 519 44 44 LEU CD1 C 24.675 0.300 2 520 44 44 LEU CD2 C 23.882 0.300 2 521 44 44 LEU CG C 27.212 0.300 1 522 44 44 LEU N N 118.890 0.300 1 523 45 45 GLN H H 7.726 0.030 1 524 45 45 GLN HA H 4.240 0.030 1 525 45 45 GLN HB2 H 2.537 0.030 2 526 45 45 GLN HB3 H 2.130 0.030 2 527 45 45 GLN HE21 H 7.594 0.030 2 528 45 45 GLN HE22 H 7.079 0.030 2 529 45 45 GLN HG2 H 2.594 0.030 2 530 45 45 GLN HG3 H 2.575 0.030 2 531 45 45 GLN C C 180.179 0.300 1 532 45 45 GLN CA C 59.116 0.300 1 533 45 45 GLN CB C 29.490 0.300 1 534 45 45 GLN CG C 35.260 0.300 1 535 45 45 GLN N N 118.646 0.300 1 536 45 45 GLN NE2 N 112.016 0.300 1 537 46 46 VAL H H 9.055 0.030 1 538 46 46 VAL HA H 3.890 0.030 1 539 46 46 VAL HB H 2.576 0.030 1 540 46 46 VAL HG1 H 1.470 0.030 1 541 46 46 VAL HG2 H 1.252 0.030 1 542 46 46 VAL C C 176.731 0.300 1 543 46 46 VAL CA C 67.641 0.300 1 544 46 46 VAL CB C 31.702 0.300 1 545 46 46 VAL CG1 C 23.281 0.300 2 546 46 46 VAL CG2 C 24.904 0.300 2 547 46 46 VAL N N 122.751 0.300 1 548 47 47 LYS H H 8.610 0.030 1 549 47 47 LYS HA H 2.944 0.030 1 550 47 47 LYS HB2 H 1.638 0.030 1 551 47 47 LYS HB3 H 1.638 0.030 1 552 47 47 LYS HD2 H 1.676 0.030 2 553 47 47 LYS HD3 H 1.599 0.030 2 554 47 47 LYS HE2 H 2.981 0.030 2 555 47 47 LYS HE3 H 2.911 0.030 2 556 47 47 LYS HG2 H 1.378 0.030 2 557 47 47 LYS HG3 H 0.648 0.030 2 558 47 47 LYS C C 179.038 0.300 1 559 47 47 LYS CA C 60.452 0.300 1 560 47 47 LYS CB C 32.352 0.300 1 561 47 47 LYS CD C 29.902 0.300 1 562 47 47 LYS CE C 42.015 0.300 1 563 47 47 LYS CG C 25.629 0.300 1 564 47 47 LYS N N 119.742 0.300 1 565 48 48 SER H H 7.926 0.030 1 566 48 48 SER HA H 4.136 0.030 1 567 48 48 SER HB2 H 4.020 0.030 2 568 48 48 SER HB3 H 3.960 0.030 2 569 48 48 SER CA C 61.636 0.300 1 570 48 48 SER CB C 62.890 0.300 1 571 48 48 SER N N 114.038 0.300 1 572 49 49 TYR H H 8.029 0.030 1 573 49 49 TYR HA H 3.626 0.030 1 574 49 49 TYR HB2 H 2.303 0.030 2 575 49 49 TYR HB3 H 2.206 0.030 2 576 49 49 TYR HD1 H 5.032 0.030 1 577 49 49 TYR HD2 H 5.032 0.030 1 578 49 49 TYR HE1 H 5.726 0.030 1 579 49 49 TYR HE2 H 5.726 0.030 1 580 49 49 TYR C C 177.763 0.300 1 581 49 49 TYR CA C 61.636 0.300 1 582 49 49 TYR CB C 39.332 0.300 1 583 49 49 TYR CD1 C 131.876 0.300 1 584 49 49 TYR CD2 C 131.876 0.300 1 585 49 49 TYR CE1 C 116.481 0.300 1 586 49 49 TYR CE2 C 116.481 0.300 1 587 49 49 TYR N N 124.321 0.300 1 588 50 50 ALA H H 8.607 0.030 1 589 50 50 ALA HA H 3.564 0.030 1 590 50 50 ALA HB H 1.230 0.030 1 591 50 50 ALA C C 178.248 0.300 1 592 50 50 ALA CA C 54.771 0.300 1 593 50 50 ALA CB C 18.739 0.300 1 594 50 50 ALA N N 121.154 0.300 1 595 51 51 ARG H H 7.406 0.030 1 596 51 51 ARG HA H 4.085 0.030 1 597 51 51 ARG HB2 H 1.927 0.030 1 598 51 51 ARG HB3 H 1.927 0.030 1 599 51 51 ARG HD2 H 3.270 0.030 1 600 51 51 ARG HD3 H 3.270 0.030 1 601 51 51 ARG HE H 7.294 0.030 1 602 51 51 ARG HG2 H 1.844 0.030 2 603 51 51 ARG HG3 H 1.626 0.030 2 604 51 51 ARG C C 179.220 0.300 1 605 51 51 ARG CA C 59.543 0.300 1 606 51 51 ARG CB C 29.993 0.300 1 607 51 51 ARG CD C 43.587 0.300 1 608 51 51 ARG CG C 27.677 0.300 1 609 51 51 ARG N N 115.262 0.300 1 610 51 51 ARG NE N 84.897 0.300 1 611 52 52 GLN H H 6.895 0.030 1 612 52 52 GLN HA H 3.972 0.030 1 613 52 52 GLN HB2 H 1.881 0.030 2 614 52 52 GLN HB3 H 1.836 0.030 2 615 52 52 GLN HE21 H 7.094 0.030 2 616 52 52 GLN HE22 H 6.731 0.030 2 617 52 52 GLN HG2 H 2.252 0.030 2 618 52 52 GLN HG3 H 2.178 0.030 2 619 52 52 GLN C C 177.120 0.300 1 620 52 52 GLN CA C 57.673 0.300 1 621 52 52 GLN CB C 28.181 0.300 1 622 52 52 GLN CG C 33.285 0.300 1 623 52 52 GLN N N 116.895 0.300 1 624 52 52 GLN NE2 N 112.194 0.300 1 625 53 53 TYR H H 8.315 0.030 1 626 53 53 TYR HA H 3.646 0.030 1 627 53 53 TYR HB2 H 2.564 0.030 2 628 53 53 TYR HB3 H 2.010 0.030 2 629 53 53 TYR HD1 H 6.214 0.030 1 630 53 53 TYR HD2 H 6.214 0.030 1 631 53 53 TYR HE1 H 6.692 0.030 1 632 53 53 TYR HE2 H 6.692 0.030 1 633 53 53 TYR C C 178.200 0.300 1 634 53 53 TYR CA C 61.112 0.300 1 635 53 53 TYR CB C 38.795 0.300 1 636 53 53 TYR CD1 C 133.110 0.300 1 637 53 53 TYR CD2 C 133.110 0.300 1 638 53 53 TYR CE1 C 118.309 0.300 1 639 53 53 TYR CE2 C 118.309 0.300 1 640 53 53 TYR N N 123.126 0.300 1 641 54 54 PHE H H 8.395 0.030 1 642 54 54 PHE HA H 4.403 0.030 1 643 54 54 PHE HB2 H 3.445 0.030 2 644 54 54 PHE HB3 H 3.017 0.030 2 645 54 54 PHE HD1 H 7.619 0.030 1 646 54 54 PHE HD2 H 7.619 0.030 1 647 54 54 PHE HE1 H 7.658 0.030 1 648 54 54 PHE HE2 H 7.658 0.030 1 649 54 54 PHE HZ H 7.548 0.030 1 650 54 54 PHE C C 177.678 0.300 1 651 54 54 PHE CA C 60.666 0.300 1 652 54 54 PHE CB C 38.440 0.300 1 653 54 54 PHE CD1 C 132.557 0.300 1 654 54 54 PHE CD2 C 132.557 0.300 1 655 54 54 PHE CE1 C 130.795 0.300 1 656 54 54 PHE CE2 C 130.795 0.300 1 657 54 54 PHE CZ C 129.868 0.300 1 658 54 54 PHE N N 115.420 0.300 1 659 55 55 LYS H H 7.496 0.030 1 660 55 55 LYS HA H 4.150 0.030 1 661 55 55 LYS HB2 H 1.922 0.030 2 662 55 55 LYS HB3 H 1.861 0.030 2 663 55 55 LYS HD2 H 1.685 0.030 1 664 55 55 LYS HD3 H 1.685 0.030 1 665 55 55 LYS HE2 H 2.988 0.030 1 666 55 55 LYS HE3 H 2.988 0.030 1 667 55 55 LYS HG2 H 1.534 0.030 2 668 55 55 LYS HG3 H 1.441 0.030 2 669 55 55 LYS C C 177.690 0.300 1 670 55 55 LYS CA C 58.705 0.300 1 671 55 55 LYS CB C 32.332 0.300 1 672 55 55 LYS CD C 29.325 0.300 1 673 55 55 LYS CE C 42.180 0.300 1 674 55 55 LYS CG C 24.875 0.300 1 675 55 55 LYS N N 120.457 0.300 1 676 56 56 ASN H H 7.955 0.030 1 677 56 56 ASN HA H 4.596 0.030 1 678 56 56 ASN HB2 H 2.786 0.030 2 679 56 56 ASN HB3 H 2.700 0.030 2 680 56 56 ASN HD21 H 7.480 0.030 2 681 56 56 ASN HD22 H 6.880 0.030 2 682 56 56 ASN C C 175.772 0.300 1 683 56 56 ASN CA C 54.209 0.300 1 684 56 56 ASN CB C 38.703 0.300 1 685 56 56 ASN N N 116.457 0.300 1 686 56 56 ASN ND2 N 112.695 0.300 1 687 57 57 LYS H H 7.756 0.030 1 688 57 57 LYS HA H 4.205 0.030 1 689 57 57 LYS HB2 H 1.845 0.030 2 690 57 57 LYS HB3 H 1.745 0.030 2 691 57 57 LYS HD2 H 1.598 0.030 2 692 57 57 LYS HD3 H 1.553 0.030 2 693 57 57 LYS HE2 H 2.979 0.030 2 694 57 57 LYS HE3 H 2.849 0.030 2 695 57 57 LYS HG2 H 1.350 0.030 2 696 57 57 LYS HG3 H 1.318 0.030 2 697 57 57 LYS C C 177.059 0.300 1 698 57 57 LYS CA C 57.011 0.300 1 699 57 57 LYS CB C 32.817 0.300 1 700 57 57 LYS CD C 28.947 0.300 1 701 57 57 LYS CE C 42.262 0.300 1 702 57 57 LYS CG C 24.708 0.300 1 703 57 57 LYS N N 120.401 0.300 1 704 58 58 VAL H H 7.821 0.030 1 705 58 58 VAL HA H 4.066 0.030 1 706 58 58 VAL HB H 2.137 0.030 1 707 58 58 VAL HG1 H 0.969 0.030 1 708 58 58 VAL HG2 H 0.996 0.030 1 709 58 58 VAL CA C 63.020 0.300 1 710 58 58 VAL CB C 32.557 0.300 1 711 58 58 VAL CG1 C 21.301 0.300 2 712 58 58 VAL CG2 C 21.039 0.300 2 713 58 58 VAL N N 119.675 0.300 1 714 59 59 LYS H H 8.244 0.030 1 715 59 59 LYS HA H 4.329 0.030 1 716 59 59 LYS HB2 H 1.890 0.030 2 717 59 59 LYS HB3 H 1.829 0.030 2 718 59 59 LYS HD2 H 1.719 0.030 1 719 59 59 LYS HD3 H 1.719 0.030 1 720 59 59 LYS HE2 H 2.988 0.030 1 721 59 59 LYS HE3 H 2.988 0.030 1 722 59 59 LYS HG2 H 1.483 0.030 1 723 59 59 LYS HG3 H 1.483 0.030 1 724 59 59 LYS C C 176.695 0.300 1 725 59 59 LYS CA C 56.681 0.300 1 726 59 59 LYS CB C 32.736 0.300 1 727 59 59 LYS CD C 29.160 0.300 1 728 59 59 LYS CE C 42.262 0.300 1 729 59 59 LYS CG C 24.875 0.300 1 730 59 59 LYS N N 123.816 0.300 1 731 60 60 CYS H H 8.327 0.030 1 732 60 60 CYS HA H 4.543 0.030 1 733 60 60 CYS HB2 H 2.969 0.030 1 734 60 60 CYS HB3 H 2.969 0.030 1 735 60 60 CYS C C 175.019 0.300 1 736 60 60 CYS CA C 58.843 0.300 1 737 60 60 CYS CB C 28.256 0.300 1 738 60 60 CYS N N 119.505 0.300 1 739 61 61 GLY H H 8.434 0.030 1 740 61 61 GLY HA2 H 4.006 0.030 1 741 61 61 GLY HA3 H 4.006 0.030 1 742 61 61 GLY C C 174.218 0.300 1 743 61 61 GLY CA C 45.598 0.300 1 744 61 61 GLY N N 110.841 0.300 1 745 62 62 LEU H H 8.126 0.030 1 746 62 62 LEU HA H 4.365 0.030 1 747 62 62 LEU HB2 H 1.641 0.030 1 748 62 62 LEU HB3 H 1.641 0.030 1 749 62 62 LEU HD1 H 0.931 0.030 1 750 62 62 LEU HD2 H 0.882 0.030 1 751 62 62 LEU HG H 1.643 0.030 1 752 62 62 LEU C C 177.241 0.300 1 753 62 62 LEU CA C 55.397 0.300 1 754 62 62 LEU CB C 42.453 0.300 1 755 62 62 LEU CD1 C 25.068 0.300 2 756 62 62 LEU CD2 C 23.474 0.300 2 757 62 62 LEU CG C 27.100 0.300 1 758 62 62 LEU N N 121.403 0.300 1 759 63 63 ASP H H 8.372 0.030 1 760 63 63 ASP HA H 4.597 0.030 1 761 63 63 ASP HB2 H 2.750 0.030 2 762 63 63 ASP HB3 H 2.664 0.030 2 763 63 63 ASP C C 176.076 0.300 1 764 63 63 ASP CA C 54.341 0.300 1 765 63 63 ASP CB C 40.830 0.300 1 766 63 63 ASP N N 120.334 0.300 1 767 64 64 LYS H H 8.165 0.030 1 768 64 64 LYS HA H 4.325 0.030 1 769 64 64 LYS HB2 H 1.880 0.030 2 770 64 64 LYS HB3 H 1.773 0.030 2 771 64 64 LYS HD2 H 1.705 0.030 1 772 64 64 LYS HD3 H 1.705 0.030 1 773 64 64 LYS HE2 H 3.027 0.030 1 774 64 64 LYS HE3 H 3.027 0.030 1 775 64 64 LYS HG2 H 1.428 0.030 1 776 64 64 LYS HG3 H 1.428 0.030 1 777 64 64 LYS C C 176.496 0.300 1 778 64 64 LYS CA C 56.297 0.300 1 779 64 64 LYS CB C 33.043 0.300 1 780 64 64 LYS CD C 29.078 0.300 1 781 64 64 LYS CE C 42.180 0.300 1 782 64 64 LYS CG C 24.628 0.300 1 783 64 64 LYS N N 120.957 0.300 1 784 65 65 GLU H H 8.372 0.030 1 785 65 65 GLU HA H 4.377 0.030 1 786 65 65 GLU HB2 H 2.082 0.030 2 787 65 65 GLU HB3 H 1.975 0.030 2 788 65 65 GLU HG2 H 2.343 0.030 2 789 65 65 GLU HG3 H 2.293 0.030 2 790 65 65 GLU C C 176.379 0.300 1 791 65 65 GLU CA C 56.318 0.300 1 792 65 65 GLU CB C 30.063 0.300 1 793 65 65 GLU CG C 35.423 0.300 1 794 65 65 GLU N N 121.388 0.300 1 795 66 66 THR H H 8.266 0.030 1 796 66 66 THR HA H 4.614 0.030 1 797 66 66 THR HB H 4.196 0.030 1 798 66 66 THR HG2 H 1.266 0.030 1 799 66 66 THR C C 173.077 0.300 1 800 66 66 THR CA C 59.818 0.300 1 801 66 66 THR CB C 69.623 0.300 1 802 66 66 THR CG2 C 21.541 0.300 1 803 66 66 THR N N 117.777 0.300 1 804 67 67 PRO HA H 4.440 0.030 1 805 67 67 PRO HB2 H 2.323 0.030 2 806 67 67 PRO HB3 H 1.914 0.030 2 807 67 67 PRO HD2 H 3.850 0.030 2 808 67 67 PRO HD3 H 3.739 0.030 2 809 67 67 PRO HG2 H 2.033 0.030 1 810 67 67 PRO HG3 H 2.033 0.030 1 811 67 67 PRO C C 176.816 0.300 1 812 67 67 PRO CA C 63.534 0.300 1 813 67 67 PRO CB C 32.159 0.300 1 814 67 67 PRO CD C 51.096 0.300 1 815 67 67 PRO CG C 27.432 0.300 1 816 68 68 ASN H H 8.508 0.030 1 817 68 68 ASN HA H 4.662 0.030 1 818 68 68 ASN HB2 H 2.854 0.030 2 819 68 68 ASN HB3 H 2.793 0.030 2 820 68 68 ASN C C 175.177 0.300 1 821 68 68 ASN CA C 53.474 0.300 1 822 68 68 ASN CB C 38.818 0.300 1 823 68 68 ASN N N 118.390 0.300 1 824 69 69 GLN H H 8.285 0.030 1 825 69 69 GLN HA H 4.351 0.030 1 826 69 69 GLN HB2 H 2.135 0.030 2 827 69 69 GLN HB3 H 2.006 0.030 2 828 69 69 GLN HG2 H 2.373 0.030 1 829 69 69 GLN HG3 H 2.373 0.030 1 830 69 69 GLN C C 175.869 0.300 1 831 69 69 GLN CA C 55.973 0.300 1 832 69 69 GLN CB C 29.623 0.300 1 833 69 69 GLN CG C 33.857 0.300 1 834 69 69 GLN N N 120.629 0.300 1 835 70 70 LYS H H 8.423 0.030 1 836 70 70 LYS HA H 4.427 0.030 1 837 70 70 LYS HB2 H 1.887 0.030 2 838 70 70 LYS HB3 H 1.825 0.030 2 839 70 70 LYS HD2 H 1.747 0.030 1 840 70 70 LYS HD3 H 1.747 0.030 1 841 70 70 LYS HE2 H 3.027 0.030 1 842 70 70 LYS HE3 H 3.027 0.030 1 843 70 70 LYS HG2 H 1.487 0.030 1 844 70 70 LYS HG3 H 1.487 0.030 1 845 70 70 LYS C C 176.804 0.300 1 846 70 70 LYS CA C 56.529 0.300 1 847 70 70 LYS CB C 32.817 0.300 1 848 70 70 LYS CD C 29.253 0.300 1 849 70 70 LYS CE C 42.262 0.300 1 850 70 70 LYS CG C 24.793 0.300 1 851 70 70 LYS N N 122.886 0.300 1 852 71 71 THR H H 8.223 0.030 1 853 71 71 THR HA H 4.401 0.030 1 854 71 71 THR HB H 4.293 0.030 1 855 71 71 THR HG2 H 1.222 0.030 1 856 71 71 THR C C 174.254 0.300 1 857 71 71 THR CA C 61.644 0.300 1 858 71 71 THR CB C 70.029 0.300 1 859 71 71 THR CG2 C 21.439 0.300 1 860 71 71 THR N N 115.293 0.300 1 861 72 72 GLY H H 8.039 0.030 1 862 72 72 GLY HA2 H 3.806 0.030 1 863 72 72 GLY HA3 H 3.806 0.030 1 864 72 72 GLY C C 178.928 0.300 1 865 72 72 GLY CA C 46.203 0.300 1 866 72 72 GLY N N 117.195 0.300 1 stop_ save_