data_10112 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the ubiquitin domain from mouse D7Wsu128e protein ; _BMRB_accession_number 10112 _BMRB_flat_file_name bmr10112.str _Entry_type new _Submission_date 2007-02-13 _Accession_date 2007-02-16 _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 Tomizawa T. . . 2 Kigawa T. . . 3 Koshiba S. . . 4 Inoue M. . . 5 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" 541 "13C chemical shifts" 408 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-25 update BMRB 'update entity name' 2008-08-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the ubiquitin domain from mouse D7Wsu128e 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 Tomizawa T. . . 2 Kigawa T. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Yokoyama S. . . stop_ _Journal_abbreviation 'Not known' _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 'DNA segment, Chr 7, Wayne State University 128, expressed' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DNA segment, Chr 7, Wayne State University 128, expressed' $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 'D7Wsu128e protein' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; GSSGSSGDAGGGVGKELVDL KIIWNKTKHDVKVPLDSTGS ELKQKIHSITGLPPAMQKVM YKGLVPEDKTLREIKVTSGA KIMVVGSTISGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ASP 9 ALA 10 GLY 11 GLY 12 GLY 13 VAL 14 GLY 15 LYS 16 GLU 17 LEU 18 VAL 19 ASP 20 LEU 21 LYS 22 ILE 23 ILE 24 TRP 25 ASN 26 LYS 27 THR 28 LYS 29 HIS 30 ASP 31 VAL 32 LYS 33 VAL 34 PRO 35 LEU 36 ASP 37 SER 38 THR 39 GLY 40 SER 41 GLU 42 LEU 43 LYS 44 GLN 45 LYS 46 ILE 47 HIS 48 SER 49 ILE 50 THR 51 GLY 52 LEU 53 PRO 54 PRO 55 ALA 56 MET 57 GLN 58 LYS 59 VAL 60 MET 61 TYR 62 LYS 63 GLY 64 LEU 65 VAL 66 PRO 67 GLU 68 ASP 69 LYS 70 THR 71 LEU 72 ARG 73 GLU 74 ILE 75 LYS 76 VAL 77 THR 78 SER 79 GLY 80 ALA 81 LYS 82 ILE 83 MET 84 VAL 85 VAL 86 GLY 87 SER 88 THR 89 ILE 90 SER 91 GLY 92 PRO 93 SER 94 SER 95 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 1V86 "Solution Structure Of The Ubiquitin Domain From Mouse D7wsu128e Protein" 100.00 95 100.00 100.00 1.83e-57 DBJ BAB30974 "unnamed protein product [Mus musculus]" 87.37 201 98.80 100.00 1.71e-49 GB AAH11313 "Ubiquitin family domain containing 1 [Mus musculus]" 87.37 368 98.80 100.00 6.35e-47 GB EDL17262 "DNA segment, Chr 7, Wayne State University 128, expressed, partial [Mus musculus]" 87.37 393 98.80 100.00 6.97e-47 REF NP_613055 "ubiquitin domain-containing protein UBFD1 [Mus musculus]" 87.37 368 98.80 100.00 6.35e-47 REF XP_006507976 "PREDICTED: ubiquitin domain-containing protein UBFD1 isoform X1 [Mus musculus]" 87.37 314 98.80 100.00 4.42e-48 REF XP_006507977 "PREDICTED: ubiquitin domain-containing protein UBFD1 isoform X2 [Mus musculus]" 87.37 295 98.80 100.00 9.44e-48 REF XP_006507978 "PREDICTED: ubiquitin domain-containing protein UBFD1 isoform X3 [Mus musculus]" 87.37 276 98.80 100.00 7.59e-48 REF XP_012320157 "PREDICTED: ubiquitin domain-containing protein UBFD1 [Aotus nancymaae]" 87.37 309 97.59 98.80 9.38e-47 SP Q78JW9 "RecName: Full=Ubiquitin domain-containing protein UBFD1" 87.37 368 98.80 100.00 6.35e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 mouse 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'cell free synthesis' . . . . plasmid P030414-68 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.39 mM '[U-13C; U-15N]' 'sodium phosphate' 20 mM . NaCl 100 mM . d-DTT 1 mM . NaN3 0.02 % . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name XWINNMR _Version 2.6 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 20020425 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRview _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Kujira _Version 0.863 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CYANA _Version 1.0.7 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 6.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 13C-separated NOESY' '3D 15N-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'DNA segment, Chr 7, Wayne State University 128, expressed' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.932 0.030 1 2 1 1 GLY HA3 H 3.932 0.030 1 3 1 1 GLY CA C 43.556 0.300 1 4 2 2 SER HA H 4.596 0.030 1 5 2 2 SER HB2 H 3.932 0.030 1 6 2 2 SER HB3 H 3.932 0.030 1 7 2 2 SER C C 174.967 0.300 1 8 2 2 SER CA C 58.373 0.300 1 9 2 2 SER CB C 63.959 0.300 1 10 3 3 SER H H 8.471 0.030 1 11 3 3 SER HA H 4.549 0.030 1 12 3 3 SER HB2 H 3.942 0.030 1 13 3 3 SER HB3 H 3.942 0.030 1 14 3 3 SER C C 175.100 0.300 1 15 3 3 SER CA C 58.445 0.300 1 16 3 3 SER CB C 63.895 0.300 1 17 3 3 SER N N 117.949 0.300 1 18 4 4 GLY H H 8.489 0.030 1 19 4 4 GLY HA2 H 4.054 0.030 1 20 4 4 GLY HA3 H 4.054 0.030 1 21 4 4 GLY C C 174.335 0.300 1 22 4 4 GLY CA C 45.436 0.300 1 23 4 4 GLY N N 110.997 0.300 1 24 5 5 SER H H 8.304 0.030 1 25 5 5 SER HA H 4.603 0.030 1 26 5 5 SER HB2 H 3.911 0.030 1 27 5 5 SER HB3 H 3.911 0.030 1 28 5 5 SER C C 174.894 0.300 1 29 5 5 SER CA C 58.305 0.300 1 30 5 5 SER CB C 63.936 0.300 1 31 5 5 SER N N 115.859 0.300 1 32 6 6 SER H H 8.591 0.030 1 33 6 6 SER HA H 4.499 0.030 1 34 6 6 SER HB2 H 3.952 0.030 1 35 6 6 SER HB3 H 3.952 0.030 1 36 6 6 SER C C 175.101 0.300 1 37 6 6 SER CA C 58.693 0.300 1 38 6 6 SER CB C 63.895 0.300 1 39 6 6 SER N N 118.095 0.300 1 40 7 7 GLY H H 8.406 0.030 1 41 7 7 GLY HA2 H 3.993 0.030 1 42 7 7 GLY HA3 H 3.993 0.030 1 43 7 7 GLY C C 173.995 0.300 1 44 7 7 GLY CA C 45.458 0.300 1 45 7 7 GLY N N 110.730 0.300 1 46 8 8 ASP H H 8.198 0.030 1 47 8 8 ASP HA H 4.615 0.030 1 48 8 8 ASP HB2 H 2.706 0.030 2 49 8 8 ASP HB3 H 2.652 0.030 2 50 8 8 ASP C C 176.436 0.300 1 51 8 8 ASP CA C 54.382 0.300 1 52 8 8 ASP CB C 41.443 0.300 1 53 8 8 ASP N N 120.565 0.300 1 54 9 9 ALA H H 8.386 0.030 1 55 9 9 ALA HA H 4.344 0.030 1 56 9 9 ALA HB H 1.433 0.030 1 57 9 9 ALA C C 178.536 0.300 1 58 9 9 ALA CA C 52.933 0.300 1 59 9 9 ALA CB C 19.003 0.300 1 60 9 9 ALA N N 124.901 0.300 1 61 10 10 GLY H H 8.437 0.030 1 62 10 10 GLY HA2 H 3.990 0.030 1 63 10 10 GLY HA3 H 3.990 0.030 1 64 10 10 GLY C C 175.063 0.300 1 65 10 10 GLY CA C 45.481 0.300 1 66 10 10 GLY N N 108.003 0.300 1 67 11 11 GLY H H 8.267 0.030 1 68 11 11 GLY HA2 H 3.995 0.030 1 69 11 11 GLY HA3 H 3.995 0.030 1 70 11 11 GLY C C 174.809 0.300 1 71 11 11 GLY CA C 45.466 0.300 1 72 11 11 GLY N N 108.598 0.300 1 73 12 12 GLY H H 8.341 0.030 1 74 12 12 GLY HA2 H 3.981 0.030 1 75 12 12 GLY HA3 H 3.981 0.030 1 76 12 12 GLY C C 174.335 0.300 1 77 12 12 GLY CA C 45.246 0.300 1 78 12 12 GLY N N 108.912 0.300 1 79 13 13 VAL H H 8.035 0.030 1 80 13 13 VAL HA H 4.144 0.030 1 81 13 13 VAL HB H 2.124 0.030 1 82 13 13 VAL HG1 H 0.951 0.030 1 83 13 13 VAL HG2 H 0.951 0.030 1 84 13 13 VAL C C 177.030 0.300 1 85 13 13 VAL CA C 62.666 0.300 1 86 13 13 VAL CB C 32.614 0.300 1 87 13 13 VAL CG1 C 20.482 0.300 1 88 13 13 VAL CG2 C 20.482 0.300 1 89 13 13 VAL N N 119.195 0.300 1 90 14 14 GLY H H 8.613 0.030 1 91 14 14 GLY HA2 H 3.973 0.030 1 92 14 14 GLY HA3 H 3.973 0.030 1 93 14 14 GLY C C 174.008 0.300 1 94 14 14 GLY CA C 45.388 0.300 1 95 14 14 GLY N N 112.808 0.300 1 96 15 15 LYS H H 8.011 0.030 1 97 15 15 LYS HA H 4.372 0.030 1 98 15 15 LYS HB2 H 1.870 0.030 2 99 15 15 LYS HB3 H 1.695 0.030 2 100 15 15 LYS HG2 H 1.461 0.030 2 101 15 15 LYS HG3 H 1.385 0.030 2 102 15 15 LYS HD2 H 1.766 0.030 1 103 15 15 LYS HD3 H 1.766 0.030 1 104 15 15 LYS HE2 H 3.018 0.030 1 105 15 15 LYS HE3 H 3.018 0.030 1 106 15 15 LYS C C 176.314 0.300 1 107 15 15 LYS CA C 55.784 0.300 1 108 15 15 LYS CB C 33.204 0.300 1 109 15 15 LYS CG C 24.890 0.300 1 110 15 15 LYS CD C 29.158 0.300 1 111 15 15 LYS CE C 42.150 0.300 1 112 15 15 LYS N N 120.145 0.300 1 113 16 16 GLU H H 8.553 0.030 1 114 16 16 GLU HA H 4.231 0.030 1 115 16 16 GLU HB2 H 1.994 0.030 2 116 16 16 GLU HB3 H 1.909 0.030 2 117 16 16 GLU HG2 H 2.176 0.030 2 118 16 16 GLU HG3 H 2.347 0.030 2 119 16 16 GLU C C 176.217 0.300 1 120 16 16 GLU CA C 57.056 0.300 1 121 16 16 GLU CB C 30.445 0.300 1 122 16 16 GLU CG C 36.311 0.300 1 123 16 16 GLU N N 122.177 0.300 1 124 17 17 LEU H H 8.743 0.030 1 125 17 17 LEU HA H 4.809 0.030 1 126 17 17 LEU HB2 H 1.729 0.030 2 127 17 17 LEU HB3 H 1.052 0.030 2 128 17 17 LEU HG H 1.695 0.030 1 129 17 17 LEU HD1 H 0.573 0.030 1 130 17 17 LEU HD2 H 0.826 0.030 1 131 17 17 LEU C C 176.120 0.300 1 132 17 17 LEU CA C 53.799 0.300 1 133 17 17 LEU CB C 44.507 0.300 1 134 17 17 LEU CG C 26.908 0.300 1 135 17 17 LEU CD1 C 22.758 0.300 2 136 17 17 LEU CD2 C 25.685 0.300 2 137 17 17 LEU N N 126.468 0.300 1 138 18 18 VAL H H 9.162 0.030 1 139 18 18 VAL HA H 4.578 0.030 1 140 18 18 VAL HB H 1.786 0.030 1 141 18 18 VAL HG1 H 0.774 0.030 1 142 18 18 VAL HG2 H 0.818 0.030 1 143 18 18 VAL C C 172.150 0.300 1 144 18 18 VAL CA C 59.600 0.300 1 145 18 18 VAL CB C 35.942 0.300 1 146 18 18 VAL CG1 C 20.169 0.300 2 147 18 18 VAL CG2 C 20.715 0.300 2 148 18 18 VAL N N 119.122 0.300 1 149 19 19 ASP H H 8.160 0.030 1 150 19 19 ASP HA H 5.150 0.030 1 151 19 19 ASP HB2 H 2.487 0.030 2 152 19 19 ASP HB3 H 2.595 0.030 2 153 19 19 ASP C C 174.967 0.300 1 154 19 19 ASP CA C 53.542 0.300 1 155 19 19 ASP CB C 41.764 0.300 1 156 19 19 ASP N N 124.816 0.300 1 157 20 20 LEU H H 9.070 0.030 1 158 20 20 LEU HA H 4.994 0.030 1 159 20 20 LEU HB2 H 1.571 0.030 2 160 20 20 LEU HB3 H 1.262 0.030 2 161 20 20 LEU HG H 1.548 0.030 1 162 20 20 LEU HD1 H 0.589 0.030 1 163 20 20 LEU HD2 H 0.723 0.030 1 164 20 20 LEU C C 176.290 0.300 1 165 20 20 LEU CA C 53.086 0.300 1 166 20 20 LEU CB C 45.855 0.300 1 167 20 20 LEU CG C 26.281 0.300 1 168 20 20 LEU CD1 C 26.776 0.300 2 169 20 20 LEU CD2 C 24.572 0.300 2 170 20 20 LEU N N 121.463 0.300 1 171 21 21 LYS H H 8.753 0.030 1 172 21 21 LYS HA H 5.041 0.030 1 173 21 21 LYS HB2 H 1.798 0.030 2 174 21 21 LYS HB3 H 1.524 0.030 2 175 21 21 LYS HG2 H 1.350 0.030 1 176 21 21 LYS HG3 H 1.350 0.030 1 177 21 21 LYS HE2 H 2.966 0.030 1 178 21 21 LYS HE3 H 2.966 0.030 1 179 21 21 LYS C C 174.566 0.300 1 180 21 21 LYS CA C 54.384 0.300 1 181 21 21 LYS CB C 33.779 0.300 1 182 21 21 LYS CG C 24.667 0.300 1 183 21 21 LYS CD C 29.215 0.300 1 184 21 21 LYS CE C 42.150 0.300 1 185 21 21 LYS N N 122.322 0.300 1 186 22 22 ILE H H 9.210 0.030 1 187 22 22 ILE HA H 4.809 0.030 1 188 22 22 ILE HB H 2.097 0.030 1 189 22 22 ILE HG12 H 1.381 0.030 2 190 22 22 ILE HG13 H 1.276 0.030 2 191 22 22 ILE HG2 H 0.787 0.030 1 192 22 22 ILE HD1 H 0.616 0.030 1 193 22 22 ILE C C 175.792 0.300 1 194 22 22 ILE CA C 59.171 0.300 1 195 22 22 ILE CB C 37.555 0.300 1 196 22 22 ILE CG1 C 27.678 0.300 1 197 22 22 ILE CG2 C 17.433 0.300 1 198 22 22 ILE CD1 C 11.228 0.300 1 199 22 22 ILE N N 124.041 0.300 1 200 23 23 ILE H H 9.356 0.030 1 201 23 23 ILE HA H 5.026 0.030 1 202 23 23 ILE HB H 2.254 0.030 1 203 23 23 ILE HG12 H 1.304 0.030 2 204 23 23 ILE HG13 H 1.461 0.030 2 205 23 23 ILE HG2 H 0.921 0.030 1 206 23 23 ILE HD1 H 0.805 0.030 1 207 23 23 ILE C C 174.590 0.300 1 208 23 23 ILE CA C 59.824 0.300 1 209 23 23 ILE CB C 37.929 0.300 1 210 23 23 ILE CG1 C 27.593 0.300 1 211 23 23 ILE CG2 C 17.516 0.300 1 212 23 23 ILE CD1 C 12.270 0.300 1 213 23 23 ILE N N 130.782 0.300 1 214 24 24 TRP H H 8.534 0.030 1 215 24 24 TRP HA H 5.403 0.030 1 216 24 24 TRP HB2 H 2.905 0.030 2 217 24 24 TRP HB3 H 3.059 0.030 2 218 24 24 TRP HD1 H 7.348 0.030 1 219 24 24 TRP HE1 H 10.243 0.030 1 220 24 24 TRP HE3 H 7.598 0.030 1 221 24 24 TRP HZ2 H 7.502 0.030 1 222 24 24 TRP HZ3 H 7.179 0.030 1 223 24 24 TRP HH2 H 7.258 0.030 1 224 24 24 TRP C C 175.707 0.300 1 225 24 24 TRP CA C 55.760 0.300 1 226 24 24 TRP CB C 31.310 0.300 1 227 24 24 TRP CD1 C 126.530 0.300 1 228 24 24 TRP CE3 C 120.835 0.300 1 229 24 24 TRP CZ2 C 114.642 0.300 1 230 24 24 TRP CZ3 C 121.974 0.300 1 231 24 24 TRP CH2 C 124.822 0.300 1 232 24 24 TRP N N 127.020 0.300 1 233 24 24 TRP NE1 N 130.117 0.300 1 234 25 25 ASN H H 9.466 0.030 1 235 25 25 ASN HA H 4.031 0.030 1 236 25 25 ASN HB2 H 2.437 0.030 2 237 25 25 ASN HB3 H 1.700 0.030 2 238 25 25 ASN HD21 H 6.533 0.030 2 239 25 25 ASN HD22 H 6.430 0.030 2 240 25 25 ASN C C 174.675 0.300 1 241 25 25 ASN CA C 54.267 0.300 1 242 25 25 ASN CB C 35.901 0.300 1 243 25 25 ASN N N 129.369 0.300 1 244 25 25 ASN ND2 N 111.538 0.300 1 245 26 26 LYS H H 8.576 0.030 1 246 26 26 LYS HA H 3.939 0.030 1 247 26 26 LYS HB2 H 1.987 0.030 2 248 26 26 LYS HB3 H 1.908 0.030 2 249 26 26 LYS HG2 H 1.331 0.030 1 250 26 26 LYS HG3 H 1.331 0.030 1 251 26 26 LYS HD2 H 1.654 0.030 1 252 26 26 LYS HD3 H 1.654 0.030 1 253 26 26 LYS HE2 H 2.966 0.030 1 254 26 26 LYS HE3 H 2.966 0.030 1 255 26 26 LYS C C 175.768 0.300 1 256 26 26 LYS CA C 57.680 0.300 1 257 26 26 LYS CB C 30.545 0.300 1 258 26 26 LYS CG C 25.382 0.300 1 259 26 26 LYS CD C 29.133 0.300 1 260 26 26 LYS CE C 42.233 0.300 1 261 26 26 LYS N N 113.488 0.300 1 262 27 27 THR H H 8.120 0.030 1 263 27 27 THR HA H 4.562 0.030 1 264 27 27 THR HB H 4.243 0.030 1 265 27 27 THR HG2 H 1.152 0.030 1 266 27 27 THR C C 172.551 0.300 1 267 27 27 THR CA C 61.448 0.300 1 268 27 27 THR CB C 71.483 0.300 1 269 27 27 THR CG2 C 21.561 0.300 1 270 27 27 THR N N 115.288 0.300 1 271 28 28 LYS H H 8.396 0.030 1 272 28 28 LYS HA H 5.121 0.030 1 273 28 28 LYS HB2 H 1.638 0.030 1 274 28 28 LYS HB3 H 1.638 0.030 1 275 28 28 LYS HG2 H 1.254 0.030 1 276 28 28 LYS HG3 H 1.254 0.030 1 277 28 28 LYS HD2 H 1.645 0.030 1 278 28 28 LYS HD3 H 1.645 0.030 1 279 28 28 LYS HE2 H 2.928 0.030 1 280 28 28 LYS HE3 H 2.928 0.030 1 281 28 28 LYS C C 175.513 0.300 1 282 28 28 LYS CA C 55.359 0.300 1 283 28 28 LYS CB C 34.194 0.300 1 284 28 28 LYS CG C 24.601 0.300 1 285 28 28 LYS CD C 29.298 0.300 1 286 28 28 LYS CE C 41.634 0.300 1 287 28 28 LYS N N 123.473 0.300 1 288 29 29 HIS H H 9.130 0.030 1 289 29 29 HIS HA H 4.778 0.030 1 290 29 29 HIS HB2 H 2.867 0.030 2 291 29 29 HIS HB3 H 3.084 0.030 2 292 29 29 HIS HD2 H 7.056 0.030 1 293 29 29 HIS HE1 H 8.208 0.030 1 294 29 29 HIS C C 174.008 0.300 1 295 29 29 HIS CA C 55.159 0.300 1 296 29 29 HIS CB C 32.710 0.300 1 297 29 29 HIS CD2 C 120.533 0.300 1 298 29 29 HIS CE1 C 138.087 0.300 1 299 29 29 HIS N N 123.494 0.300 1 300 30 30 ASP H H 8.951 0.030 1 301 30 30 ASP HA H 5.315 0.030 1 302 30 30 ASP HB2 H 2.671 0.030 2 303 30 30 ASP HB3 H 2.560 0.030 2 304 30 30 ASP C C 175.914 0.300 1 305 30 30 ASP CA C 54.877 0.300 1 306 30 30 ASP CB C 42.014 0.300 1 307 30 30 ASP N N 125.584 0.300 1 308 31 31 VAL H H 8.706 0.030 1 309 31 31 VAL HA H 4.660 0.030 1 310 31 31 VAL HB H 1.952 0.030 1 311 31 31 VAL HG1 H 0.793 0.030 1 312 31 31 VAL HG2 H 0.766 0.030 1 313 31 31 VAL C C 173.073 0.300 1 314 31 31 VAL CA C 59.982 0.300 1 315 31 31 VAL CB C 35.976 0.300 1 316 31 31 VAL CG1 C 21.845 0.300 2 317 31 31 VAL CG2 C 20.862 0.300 2 318 31 31 VAL N N 118.762 0.300 1 319 32 32 LYS H H 8.359 0.030 1 320 32 32 LYS HA H 5.403 0.030 1 321 32 32 LYS HB2 H 1.572 0.030 2 322 32 32 LYS HB3 H 1.665 0.030 2 323 32 32 LYS HG2 H 1.350 0.030 2 324 32 32 LYS HG3 H 1.262 0.030 2 325 32 32 LYS HD2 H 1.610 0.030 1 326 32 32 LYS HD3 H 1.610 0.030 1 327 32 32 LYS HE2 H 2.925 0.030 1 328 32 32 LYS HE3 H 2.925 0.030 1 329 32 32 LYS C C 176.533 0.300 1 330 32 32 LYS CA C 55.336 0.300 1 331 32 32 LYS CB C 34.705 0.300 1 332 32 32 LYS CG C 24.931 0.300 1 333 32 32 LYS CD C 29.545 0.300 1 334 32 32 LYS CE C 41.738 0.300 1 335 32 32 LYS N N 124.999 0.300 1 336 33 33 VAL H H 8.505 0.030 1 337 33 33 VAL HA H 4.977 0.030 1 338 33 33 VAL HB H 2.097 0.030 1 339 33 33 VAL HG1 H 0.834 0.030 1 340 33 33 VAL HG2 H 0.612 0.030 1 341 33 33 VAL C C 173.048 0.300 1 342 33 33 VAL CA C 57.491 0.300 1 343 33 33 VAL CB C 34.407 0.300 1 344 33 33 VAL CG1 C 22.220 0.300 2 345 33 33 VAL CG2 C 19.311 0.300 2 346 33 33 VAL N N 116.904 0.300 1 347 34 34 PRO HA H 4.789 0.030 1 348 34 34 PRO HB2 H 2.469 0.030 2 349 34 34 PRO HB3 H 1.884 0.030 2 350 34 34 PRO HG2 H 2.181 0.030 2 351 34 34 PRO HG3 H 1.817 0.030 2 352 34 34 PRO HD2 H 3.535 0.030 2 353 34 34 PRO HD3 H 3.890 0.030 2 354 34 34 PRO C C 178.682 0.300 1 355 34 34 PRO CA C 63.208 0.300 1 356 34 34 PRO CB C 31.469 0.300 1 357 34 34 PRO CG C 28.157 0.300 1 358 34 34 PRO CD C 51.022 0.300 1 359 35 35 LEU H H 8.828 0.030 1 360 35 35 LEU HA H 4.016 0.030 1 361 35 35 LEU HB2 H 1.318 0.030 2 362 35 35 LEU HB3 H 1.462 0.030 2 363 35 35 LEU HG H 1.359 0.030 1 364 35 35 LEU HD1 H 0.777 0.030 1 365 35 35 LEU HD2 H 0.758 0.030 1 366 35 35 LEU C C 175.816 0.300 1 367 35 35 LEU CA C 57.318 0.300 1 368 35 35 LEU CB C 42.710 0.300 1 369 35 35 LEU CG C 27.752 0.300 1 370 35 35 LEU CD1 C 23.348 0.300 2 371 35 35 LEU CD2 C 25.112 0.300 2 372 35 35 LEU N N 129.151 0.300 1 373 36 36 ASP H H 8.456 0.030 1 374 36 36 ASP HA H 4.899 0.030 1 375 36 36 ASP HB2 H 3.049 0.030 2 376 36 36 ASP HB3 H 2.433 0.030 2 377 36 36 ASP C C 175.112 0.300 1 378 36 36 ASP CA C 54.774 0.300 1 379 36 36 ASP CB C 40.725 0.300 1 380 36 36 ASP N N 113.625 0.300 1 381 37 37 SER H H 7.493 0.030 1 382 37 37 SER HA H 4.693 0.030 1 383 37 37 SER HB2 H 3.868 0.030 1 384 37 37 SER HB3 H 3.868 0.030 1 385 37 37 SER C C 173.680 0.300 1 386 37 37 SER CA C 59.190 0.300 1 387 37 37 SER CB C 64.883 0.300 1 388 37 37 SER N N 114.837 0.300 1 389 38 38 THR H H 8.746 0.030 1 390 38 38 THR HA H 4.922 0.030 1 391 38 38 THR HB H 4.658 0.030 1 392 38 38 THR HG2 H 1.224 0.030 1 393 38 38 THR C C 177.529 0.300 1 394 38 38 THR CA C 60.644 0.300 1 395 38 38 THR CB C 72.190 0.300 1 396 38 38 THR CG2 C 22.212 0.300 1 397 38 38 THR N N 111.349 0.300 1 398 39 39 GLY H H 8.246 0.030 1 399 39 39 GLY HA2 H 3.568 0.030 2 400 39 39 GLY HA3 H 4.479 0.030 2 401 39 39 GLY C C 176.508 0.300 1 402 39 39 GLY CA C 48.003 0.300 1 403 39 39 GLY N N 107.139 0.300 1 404 40 40 SER H H 8.706 0.030 1 405 40 40 SER HA H 4.097 0.030 1 406 40 40 SER HB2 H 3.929 0.030 2 407 40 40 SER HB3 H 3.972 0.030 2 408 40 40 SER C C 177.613 0.300 1 409 40 40 SER CA C 62.211 0.300 1 410 40 40 SER CB C 62.865 0.300 1 411 40 40 SER N N 116.177 0.300 1 412 41 41 GLU H H 7.756 0.030 1 413 41 41 GLU HA H 4.045 0.030 1 414 41 41 GLU HB2 H 2.444 0.030 2 415 41 41 GLU HB3 H 2.072 0.030 2 416 41 41 GLU HG2 H 2.290 0.030 2 417 41 41 GLU HG3 H 2.400 0.030 2 418 41 41 GLU C C 180.369 0.300 1 419 41 41 GLU CA C 59.577 0.300 1 420 41 41 GLU CB C 29.456 0.300 1 421 41 41 GLU CG C 37.948 0.300 1 422 41 41 GLU N N 122.935 0.300 1 423 42 42 LEU H H 8.539 0.030 1 424 42 42 LEU HA H 4.156 0.030 1 425 42 42 LEU HB2 H 2.245 0.030 2 426 42 42 LEU HB3 H 1.417 0.030 2 427 42 42 LEU HG H 1.594 0.030 1 428 42 42 LEU HD1 H 0.803 0.030 1 429 42 42 LEU HD2 H 0.810 0.030 1 430 42 42 LEU C C 178.754 0.300 1 431 42 42 LEU CA C 58.093 0.300 1 432 42 42 LEU CB C 40.908 0.300 1 433 42 42 LEU CG C 26.827 0.300 1 434 42 42 LEU CD1 C 26.077 0.300 2 435 42 42 LEU CD2 C 22.590 0.300 2 436 42 42 LEU N N 123.484 0.300 1 437 43 43 LYS H H 8.274 0.030 1 438 43 43 LYS HA H 4.385 0.030 1 439 43 43 LYS HB2 H 2.095 0.030 2 440 43 43 LYS HB3 H 1.507 0.030 2 441 43 43 LYS HG2 H 1.523 0.030 2 442 43 43 LYS HG3 H 1.749 0.030 2 443 43 43 LYS HD2 H 1.674 0.030 2 444 43 43 LYS HD3 H 1.591 0.030 2 445 43 43 LYS HE2 H 2.832 0.030 1 446 43 43 LYS HE3 H 2.832 0.030 1 447 43 43 LYS C C 180.539 0.300 1 448 43 43 LYS CA C 60.231 0.300 1 449 43 43 LYS CB C 33.194 0.300 1 450 43 43 LYS CG C 26.004 0.300 1 451 43 43 LYS CD C 30.243 0.300 1 452 43 43 LYS CE C 42.645 0.300 1 453 43 43 LYS N N 118.345 0.300 1 454 44 44 GLN H H 7.827 0.030 1 455 44 44 GLN HA H 4.165 0.030 1 456 44 44 GLN HB2 H 2.299 0.030 1 457 44 44 GLN HB3 H 2.299 0.030 1 458 44 44 GLN HG2 H 2.575 0.030 2 459 44 44 GLN HG3 H 2.509 0.030 2 460 44 44 GLN HE21 H 7.390 0.030 2 461 44 44 GLN HE22 H 6.897 0.030 2 462 44 44 GLN C C 178.912 0.300 1 463 44 44 GLN CA C 59.329 0.300 1 464 44 44 GLN CB C 27.890 0.300 1 465 44 44 GLN CG C 33.735 0.300 1 466 44 44 GLN N N 120.487 0.300 1 467 44 44 GLN NE2 N 112.223 0.300 1 468 45 45 LYS H H 7.762 0.030 1 469 45 45 LYS HA H 4.272 0.030 1 470 45 45 LYS HB2 H 2.057 0.030 2 471 45 45 LYS HB3 H 2.129 0.030 2 472 45 45 LYS HG2 H 1.417 0.030 2 473 45 45 LYS HG3 H 1.328 0.030 2 474 45 45 LYS HD2 H 1.757 0.030 2 475 45 45 LYS HD3 H 1.722 0.030 2 476 45 45 LYS HE2 H 2.904 0.030 1 477 45 45 LYS HE3 H 2.904 0.030 1 478 45 45 LYS C C 179.701 0.300 1 479 45 45 LYS CA C 58.005 0.300 1 480 45 45 LYS CB C 30.761 0.300 1 481 45 45 LYS CG C 24.244 0.300 1 482 45 45 LYS CD C 27.913 0.300 1 483 45 45 LYS CE C 42.150 0.300 1 484 45 45 LYS N N 122.097 0.300 1 485 46 46 ILE H H 8.862 0.030 1 486 46 46 ILE HA H 3.358 0.030 1 487 46 46 ILE HB H 2.094 0.030 1 488 46 46 ILE HG12 H 0.675 0.030 2 489 46 46 ILE HG13 H 1.801 0.030 2 490 46 46 ILE HG2 H 0.578 0.030 1 491 46 46 ILE HD1 H 0.705 0.030 1 492 46 46 ILE C C 179.665 0.300 1 493 46 46 ILE CA C 65.862 0.300 1 494 46 46 ILE CB C 37.203 0.300 1 495 46 46 ILE CG1 C 30.616 0.300 1 496 46 46 ILE CG2 C 18.529 0.300 1 497 46 46 ILE CD1 C 14.668 0.300 1 498 46 46 ILE N N 120.041 0.300 1 499 47 47 HIS H H 8.559 0.030 1 500 47 47 HIS HA H 4.324 0.030 1 501 47 47 HIS HB2 H 2.963 0.030 2 502 47 47 HIS HB3 H 3.547 0.030 2 503 47 47 HIS HD2 H 6.339 0.030 1 504 47 47 HIS HE1 H 7.821 0.030 1 505 47 47 HIS C C 177.722 0.300 1 506 47 47 HIS CA C 58.640 0.300 1 507 47 47 HIS CB C 30.815 0.300 1 508 47 47 HIS CD2 C 118.964 0.300 1 509 47 47 HIS CE1 C 137.959 0.300 1 510 47 47 HIS N N 125.841 0.300 1 511 48 48 SER H H 7.664 0.030 1 512 48 48 SER HA H 3.937 0.030 1 513 48 48 SER HB2 H 4.022 0.030 1 514 48 48 SER HB3 H 4.022 0.030 1 515 48 48 SER C C 175.125 0.300 1 516 48 48 SER CA C 61.708 0.300 1 517 48 48 SER CB C 62.988 0.300 1 518 48 48 SER N N 115.918 0.300 1 519 49 49 ILE H H 7.157 0.030 1 520 49 49 ILE HA H 3.981 0.030 1 521 49 49 ILE HB H 1.491 0.030 1 522 49 49 ILE HG12 H 1.452 0.030 2 523 49 49 ILE HG13 H 1.074 0.030 2 524 49 49 ILE HG2 H 0.424 0.030 1 525 49 49 ILE HD1 H 0.576 0.030 1 526 49 49 ILE C C 176.678 0.300 1 527 49 49 ILE CA C 63.253 0.300 1 528 49 49 ILE CB C 39.497 0.300 1 529 49 49 ILE CG1 C 27.452 0.300 1 530 49 49 ILE CG2 C 16.409 0.300 1 531 49 49 ILE CD1 C 13.973 0.300 1 532 49 49 ILE N N 116.106 0.300 1 533 50 50 THR H H 7.800 0.030 1 534 50 50 THR HA H 3.995 0.030 1 535 50 50 THR HB H 2.915 0.030 1 536 50 50 THR HG2 H 0.497 0.030 1 537 50 50 THR C C 175.440 0.300 1 538 50 50 THR CA C 62.510 0.300 1 539 50 50 THR CB C 72.243 0.300 1 540 50 50 THR CG2 C 20.729 0.300 1 541 50 50 THR N N 106.729 0.300 1 542 51 51 GLY H H 8.117 0.030 1 543 51 51 GLY HA2 H 3.553 0.030 2 544 51 51 GLY HA3 H 4.249 0.030 2 545 51 51 GLY C C 173.874 0.300 1 546 51 51 GLY CA C 45.193 0.300 1 547 51 51 GLY N N 110.987 0.300 1 548 52 52 LEU H H 7.872 0.030 1 549 52 52 LEU HA H 4.468 0.030 1 550 52 52 LEU HB2 H 1.026 0.030 2 551 52 52 LEU HB3 H 0.994 0.030 2 552 52 52 LEU HG H 0.988 0.030 1 553 52 52 LEU HD1 H 0.419 0.030 1 554 52 52 LEU HD2 H 0.560 0.030 1 555 52 52 LEU C C 173.558 0.300 1 556 52 52 LEU CA C 52.019 0.300 1 557 52 52 LEU CB C 43.278 0.300 1 558 52 52 LEU CG C 26.101 0.300 1 559 52 52 LEU CD1 C 24.859 0.300 2 560 52 52 LEU CD2 C 24.354 0.300 2 561 52 52 LEU N N 123.904 0.300 1 562 53 53 PRO HA H 3.690 0.030 1 563 53 53 PRO HB2 H 1.626 0.030 2 564 53 53 PRO HB3 H 2.190 0.030 2 565 53 53 PRO HG2 H 2.048 0.030 2 566 53 53 PRO HG3 H 1.938 0.030 2 567 53 53 PRO HD2 H 3.526 0.030 2 568 53 53 PRO HD3 H 4.375 0.030 2 569 53 53 PRO CA C 61.090 0.300 1 570 53 53 PRO CB C 31.192 0.300 1 571 53 53 PRO CG C 28.035 0.300 1 572 53 53 PRO CD C 50.961 0.300 1 573 54 54 PRO HA H 3.900 0.030 1 574 54 54 PRO HB2 H 1.902 0.030 2 575 54 54 PRO HB3 H 2.195 0.030 2 576 54 54 PRO HG2 H 2.138 0.030 2 577 54 54 PRO HG3 H 1.499 0.030 2 578 54 54 PRO HD2 H 3.510 0.030 2 579 54 54 PRO HD3 H 3.319 0.030 2 580 54 54 PRO C C 178.026 0.300 1 581 54 54 PRO CA C 66.555 0.300 1 582 54 54 PRO CB C 32.564 0.300 1 583 54 54 PRO CG C 27.601 0.300 1 584 54 54 PRO CD C 50.111 0.300 1 585 55 55 ALA H H 8.474 0.030 1 586 55 55 ALA HA H 4.156 0.030 1 587 55 55 ALA HB H 1.378 0.030 1 588 55 55 ALA C C 178.730 0.300 1 589 55 55 ALA CA C 54.280 0.300 1 590 55 55 ALA CB C 18.666 0.300 1 591 55 55 ALA N N 116.586 0.300 1 592 56 56 MET H H 7.949 0.030 1 593 56 56 MET HA H 4.564 0.030 1 594 56 56 MET HB2 H 1.822 0.030 2 595 56 56 MET HB3 H 2.461 0.030 2 596 56 56 MET HG2 H 2.597 0.030 2 597 56 56 MET HG3 H 2.468 0.030 2 598 56 56 MET HE H 2.102 0.030 1 599 56 56 MET C C 175.198 0.300 1 600 56 56 MET CA C 54.744 0.300 1 601 56 56 MET CB C 33.503 0.300 1 602 56 56 MET CG C 33.345 0.300 1 603 56 56 MET CE C 17.800 0.300 1 604 56 56 MET N N 114.145 0.300 1 605 57 57 GLN H H 7.187 0.030 1 606 57 57 GLN HA H 4.238 0.030 1 607 57 57 GLN HB2 H 1.876 0.030 2 608 57 57 GLN HB3 H 1.826 0.030 2 609 57 57 GLN HG2 H 1.521 0.030 2 610 57 57 GLN HG3 H 2.261 0.030 2 611 57 57 GLN HE21 H 6.760 0.030 2 612 57 57 GLN HE22 H 6.447 0.030 2 613 57 57 GLN C C 176.666 0.300 1 614 57 57 GLN CA C 55.779 0.300 1 615 57 57 GLN CB C 31.804 0.300 1 616 57 57 GLN CG C 32.866 0.300 1 617 57 57 GLN N N 117.585 0.300 1 618 57 57 GLN NE2 N 103.236 0.300 1 619 58 58 LYS H H 8.692 0.030 1 620 58 58 LYS HA H 4.535 0.030 1 621 58 58 LYS HB2 H 1.762 0.030 1 622 58 58 LYS HB3 H 1.762 0.030 1 623 58 58 LYS HG2 H 1.437 0.030 2 624 58 58 LYS HG3 H 1.241 0.030 2 625 58 58 LYS HE2 H 2.977 0.030 1 626 58 58 LYS HE3 H 2.977 0.030 1 627 58 58 LYS C C 174.432 0.300 1 628 58 58 LYS CA C 56.409 0.300 1 629 58 58 LYS CB C 33.122 0.300 1 630 58 58 LYS CG C 25.096 0.300 1 631 58 58 LYS CD C 29.462 0.300 1 632 58 58 LYS CE C 42.233 0.300 1 633 58 58 LYS N N 124.294 0.300 1 634 59 59 VAL H H 8.559 0.030 1 635 59 59 VAL HA H 4.684 0.030 1 636 59 59 VAL HB H 1.945 0.030 1 637 59 59 VAL HG1 H 0.720 0.030 1 638 59 59 VAL HG2 H 0.972 0.030 1 639 59 59 VAL C C 174.772 0.300 1 640 59 59 VAL CA C 62.051 0.300 1 641 59 59 VAL CB C 33.023 0.300 1 642 59 59 VAL CG1 C 22.360 0.300 2 643 59 59 VAL CG2 C 23.778 0.300 2 644 59 59 VAL N N 126.231 0.300 1 645 60 60 MET H H 9.404 0.030 1 646 60 60 MET HA H 5.140 0.030 1 647 60 60 MET HB2 H 2.024 0.030 1 648 60 60 MET HB3 H 2.024 0.030 1 649 60 60 MET HG2 H 2.398 0.030 1 650 60 60 MET HG3 H 2.398 0.030 1 651 60 60 MET HE H 2.002 0.030 1 652 60 60 MET C C 175.027 0.300 1 653 60 60 MET CA C 54.467 0.300 1 654 60 60 MET CB C 35.551 0.300 1 655 60 60 MET CG C 32.181 0.300 1 656 60 60 MET CE C 16.958 0.300 1 657 60 60 MET N N 125.263 0.300 1 658 61 61 TYR H H 8.675 0.030 1 659 61 61 TYR HA H 5.032 0.030 1 660 61 61 TYR HB2 H 2.950 0.030 1 661 61 61 TYR HB3 H 2.950 0.030 1 662 61 61 TYR HD1 H 7.233 0.030 1 663 61 61 TYR HD2 H 7.233 0.030 1 664 61 61 TYR HE1 H 6.900 0.030 1 665 61 61 TYR HE2 H 6.900 0.030 1 666 61 61 TYR C C 173.267 0.300 1 667 61 61 TYR CA C 58.226 0.300 1 668 61 61 TYR CB C 37.818 0.300 1 669 61 61 TYR CD1 C 133.079 0.300 1 670 61 61 TYR CD2 C 133.079 0.300 1 671 61 61 TYR CE1 C 118.771 0.300 1 672 61 61 TYR CE2 C 118.771 0.300 1 673 61 61 TYR N N 123.367 0.300 1 674 62 62 LYS H H 8.351 0.030 1 675 62 62 LYS HA H 4.161 0.030 1 676 62 62 LYS HB2 H 1.548 0.030 2 677 62 62 LYS HB3 H 1.679 0.030 2 678 62 62 LYS HG2 H 0.434 0.030 2 679 62 62 LYS HG3 H 0.766 0.030 2 680 62 62 LYS HD2 H 1.444 0.030 1 681 62 62 LYS HD3 H 1.444 0.030 1 682 62 62 LYS HE2 H 2.837 0.030 2 683 62 62 LYS HE3 H 2.756 0.030 2 684 62 62 LYS C C 176.460 0.300 1 685 62 62 LYS CA C 56.360 0.300 1 686 62 62 LYS CB C 30.651 0.300 1 687 62 62 LYS CG C 24.437 0.300 1 688 62 62 LYS CD C 29.137 0.300 1 689 62 62 LYS CE C 42.315 0.300 1 690 62 62 LYS N N 125.857 0.300 1 691 63 63 GLY H H 7.895 0.030 1 692 63 63 GLY HA2 H 3.813 0.030 2 693 63 63 GLY HA3 H 4.318 0.030 2 694 63 63 GLY C C 173.486 0.300 1 695 63 63 GLY CA C 43.320 0.300 1 696 63 63 GLY N N 107.778 0.300 1 697 64 64 LEU H H 8.468 0.030 1 698 64 64 LEU HA H 4.623 0.030 1 699 64 64 LEU HB2 H 1.527 0.030 2 700 64 64 LEU HB3 H 1.589 0.030 2 701 64 64 LEU HG H 1.663 0.030 1 702 64 64 LEU HD1 H 0.991 0.030 1 703 64 64 LEU HD2 H 0.914 0.030 1 704 64 64 LEU C C 178.815 0.300 1 705 64 64 LEU CA C 55.760 0.300 1 706 64 64 LEU CB C 42.467 0.300 1 707 64 64 LEU CG C 27.160 0.300 1 708 64 64 LEU CD1 C 25.256 0.300 2 709 64 64 LEU CD2 C 24.449 0.300 2 710 64 64 LEU N N 121.578 0.300 1 711 65 65 VAL H H 8.686 0.030 1 712 65 65 VAL HA H 4.250 0.030 1 713 65 65 VAL HB H 1.835 0.030 1 714 65 65 VAL HG1 H 0.827 0.030 1 715 65 65 VAL HG2 H 0.928 0.030 1 716 65 65 VAL C C 173.704 0.300 1 717 65 65 VAL CA C 60.884 0.300 1 718 65 65 VAL CB C 32.544 0.300 1 719 65 65 VAL CG1 C 20.443 0.300 2 720 65 65 VAL CG2 C 23.077 0.300 2 721 65 65 VAL N N 127.711 0.300 1 722 66 66 PRO HA H 4.590 0.030 1 723 66 66 PRO HB2 H 1.972 0.030 2 724 66 66 PRO HB3 H 2.471 0.030 2 725 66 66 PRO HG2 H 2.045 0.030 1 726 66 66 PRO HG3 H 2.045 0.030 1 727 66 66 PRO HD2 H 3.649 0.030 2 728 66 66 PRO HD3 H 4.399 0.030 2 729 66 66 PRO C C 177.468 0.300 1 730 66 66 PRO CA C 62.150 0.300 1 731 66 66 PRO CB C 32.609 0.300 1 732 66 66 PRO CG C 27.862 0.300 1 733 66 66 PRO CD C 51.435 0.300 1 734 67 67 GLU H H 8.760 0.030 1 735 67 67 GLU HA H 3.855 0.030 1 736 67 67 GLU HB2 H 1.947 0.030 2 737 67 67 GLU HB3 H 2.122 0.030 2 738 67 67 GLU HG2 H 2.103 0.030 2 739 67 67 GLU HG3 H 2.485 0.030 2 740 67 67 GLU C C 177.783 0.300 1 741 67 67 GLU CA C 59.086 0.300 1 742 67 67 GLU CB C 30.134 0.300 1 743 67 67 GLU CG C 37.577 0.300 1 744 67 67 GLU N N 118.879 0.300 1 745 68 68 ASP H H 8.652 0.030 1 746 68 68 ASP HA H 4.685 0.030 1 747 68 68 ASP HB2 H 2.896 0.030 2 748 68 68 ASP HB3 H 2.672 0.030 2 749 68 68 ASP C C 176.059 0.300 1 750 68 68 ASP CA C 53.534 0.300 1 751 68 68 ASP CB C 40.395 0.300 1 752 68 68 ASP N N 112.671 0.300 1 753 69 69 LYS H H 6.765 0.030 1 754 69 69 LYS HA H 4.809 0.030 1 755 69 69 LYS HB2 H 1.586 0.030 2 756 69 69 LYS HB3 H 1.886 0.030 2 757 69 69 LYS HG2 H 1.461 0.030 1 758 69 69 LYS HG3 H 1.461 0.030 1 759 69 69 LYS HD2 H 1.564 0.030 1 760 69 69 LYS HD3 H 1.564 0.030 1 761 69 69 LYS HE2 H 3.018 0.030 1 762 69 69 LYS HE3 H 3.018 0.030 1 763 69 69 LYS C C 176.095 0.300 1 764 69 69 LYS CA C 53.887 0.300 1 765 69 69 LYS CB C 35.746 0.300 1 766 69 69 LYS CG C 24.849 0.300 1 767 69 69 LYS CD C 28.935 0.300 1 768 69 69 LYS CE C 42.480 0.300 1 769 69 69 LYS N N 116.956 0.300 1 770 70 70 THR H H 9.039 0.030 1 771 70 70 THR HA H 5.109 0.030 1 772 70 70 THR HB H 4.499 0.030 1 773 70 70 THR HG2 H 1.225 0.030 1 774 70 70 THR C C 176.181 0.300 1 775 70 70 THR CA C 59.789 0.300 1 776 70 70 THR CB C 72.081 0.300 1 777 70 70 THR CG2 C 22.265 0.300 1 778 70 70 THR N N 110.661 0.300 1 779 71 71 LEU H H 8.502 0.030 1 780 71 71 LEU HA H 4.014 0.030 1 781 71 71 LEU HB2 H 1.101 0.030 2 782 71 71 LEU HB3 H 2.367 0.030 2 783 71 71 LEU HG H 1.823 0.030 1 784 71 71 LEU HD1 H 0.747 0.030 1 785 71 71 LEU HD2 H 0.603 0.030 1 786 71 71 LEU C C 179.131 0.300 1 787 71 71 LEU CA C 57.369 0.300 1 788 71 71 LEU CB C 38.686 0.300 1 789 71 71 LEU CG C 26.769 0.300 1 790 71 71 LEU CD1 C 26.769 0.300 2 791 71 71 LEU CD2 C 21.429 0.300 2 792 71 71 LEU N N 118.643 0.300 1 793 72 72 ARG H H 7.858 0.030 1 794 72 72 ARG HA H 3.813 0.030 1 795 72 72 ARG HB2 H 1.677 0.030 2 796 72 72 ARG HB3 H 1.758 0.030 2 797 72 72 ARG HG2 H 1.437 0.030 2 798 72 72 ARG HG3 H 1.601 0.030 2 799 72 72 ARG HD2 H 3.033 0.030 2 800 72 72 ARG HD3 H 3.437 0.030 2 801 72 72 ARG HE H 8.803 0.030 1 802 72 72 ARG C C 180.539 0.300 1 803 72 72 ARG CA C 59.495 0.300 1 804 72 72 ARG CB C 31.566 0.300 1 805 72 72 ARG CG C 27.774 0.300 1 806 72 72 ARG CD C 42.894 0.300 1 807 72 72 ARG N N 118.675 0.300 1 808 72 72 ARG NE N 82.830 0.300 1 809 73 73 GLU H H 7.953 0.030 1 810 73 73 GLU HA H 4.072 0.030 1 811 73 73 GLU HB2 H 2.485 0.030 2 812 73 73 GLU HB3 H 2.035 0.030 2 813 73 73 GLU HG2 H 2.390 0.030 1 814 73 73 GLU HG3 H 2.390 0.030 1 815 73 73 GLU C C 178.876 0.300 1 816 73 73 GLU CA C 59.228 0.300 1 817 73 73 GLU CB C 30.172 0.300 1 818 73 73 GLU CG C 37.619 0.300 1 819 73 73 GLU N N 120.510 0.300 1 820 74 74 ILE H H 7.640 0.030 1 821 74 74 ILE HA H 4.444 0.030 1 822 74 74 ILE HB H 2.320 0.030 1 823 74 74 ILE HG12 H 1.576 0.030 2 824 74 74 ILE HG13 H 1.497 0.030 2 825 74 74 ILE HG2 H 1.003 0.030 1 826 74 74 ILE HD1 H 0.922 0.030 1 827 74 74 ILE C C 174.675 0.300 1 828 74 74 ILE CA C 61.856 0.300 1 829 74 74 ILE CB C 37.571 0.300 1 830 74 74 ILE CG1 C 27.279 0.300 1 831 74 74 ILE CG2 C 17.785 0.300 1 832 74 74 ILE CD1 C 15.098 0.300 1 833 74 74 ILE N N 112.951 0.300 1 834 75 75 LYS H H 7.715 0.030 1 835 75 75 LYS HA H 3.895 0.030 1 836 75 75 LYS HB2 H 1.972 0.030 2 837 75 75 LYS HB3 H 2.301 0.030 2 838 75 75 LYS HG2 H 1.400 0.030 2 839 75 75 LYS HG3 H 1.357 0.030 2 840 75 75 LYS HD2 H 1.684 0.030 1 841 75 75 LYS HD3 H 1.684 0.030 1 842 75 75 LYS HE2 H 3.059 0.030 1 843 75 75 LYS HE3 H 3.059 0.030 1 844 75 75 LYS C C 177.164 0.300 1 845 75 75 LYS CA C 57.157 0.300 1 846 75 75 LYS CB C 28.060 0.300 1 847 75 75 LYS CG C 24.941 0.300 1 848 75 75 LYS CD C 29.098 0.300 1 849 75 75 LYS CE C 42.488 0.300 1 850 75 75 LYS N N 113.743 0.300 1 851 76 76 VAL H H 7.456 0.030 1 852 76 76 VAL HA H 3.611 0.030 1 853 76 76 VAL HB H 1.570 0.030 1 854 76 76 VAL HG1 H 0.471 0.030 1 855 76 76 VAL HG2 H 0.480 0.030 1 856 76 76 VAL C C 174.432 0.300 1 857 76 76 VAL CA C 64.032 0.300 1 858 76 76 VAL CB C 31.581 0.300 1 859 76 76 VAL CG1 C 22.355 0.300 2 860 76 76 VAL CG2 C 22.324 0.300 2 861 76 76 VAL N N 118.353 0.300 1 862 77 77 THR H H 6.601 0.030 1 863 77 77 THR HA H 4.533 0.030 1 864 77 77 THR HB H 4.303 0.030 1 865 77 77 THR HG2 H 1.212 0.030 1 866 77 77 THR C C 173.206 0.300 1 867 77 77 THR CA C 59.153 0.300 1 868 77 77 THR CB C 71.481 0.300 1 869 77 77 THR CG2 C 21.635 0.300 1 870 77 77 THR N N 114.159 0.300 1 871 78 78 SER H H 8.444 0.030 1 872 78 78 SER HA H 4.372 0.030 1 873 78 78 SER HB2 H 3.970 0.030 1 874 78 78 SER HB3 H 3.970 0.030 1 875 78 78 SER C C 176.788 0.300 1 876 78 78 SER CA C 60.260 0.300 1 877 78 78 SER CB C 63.266 0.300 1 878 78 78 SER N N 113.876 0.300 1 879 79 79 GLY H H 9.510 0.030 1 880 79 79 GLY HA2 H 4.227 0.030 2 881 79 79 GLY HA3 H 3.549 0.030 2 882 79 79 GLY C C 173.959 0.300 1 883 79 79 GLY CA C 44.946 0.300 1 884 79 79 GLY N N 117.106 0.300 1 885 80 80 ALA H H 7.749 0.030 1 886 80 80 ALA HA H 4.179 0.030 1 887 80 80 ALA HB H 1.417 0.030 1 888 80 80 ALA C C 175.513 0.300 1 889 80 80 ALA CA C 53.074 0.300 1 890 80 80 ALA CB C 20.064 0.300 1 891 80 80 ALA N N 122.814 0.300 1 892 81 81 LYS H H 8.263 0.030 1 893 81 81 LYS HA H 5.030 0.030 1 894 81 81 LYS HB2 H 1.734 0.030 2 895 81 81 LYS HB3 H 1.888 0.030 2 896 81 81 LYS HG2 H 1.323 0.030 2 897 81 81 LYS HG3 H 1.697 0.030 2 898 81 81 LYS HD2 H 1.771 0.030 1 899 81 81 LYS HD3 H 1.771 0.030 1 900 81 81 LYS HE2 H 3.023 0.030 1 901 81 81 LYS HE3 H 3.023 0.030 1 902 81 81 LYS C C 175.392 0.300 1 903 81 81 LYS CA C 55.558 0.300 1 904 81 81 LYS CB C 33.200 0.300 1 905 81 81 LYS CG C 25.808 0.300 1 906 81 81 LYS CD C 29.507 0.300 1 907 81 81 LYS CE C 42.150 0.300 1 908 81 81 LYS N N 119.784 0.300 1 909 82 82 ILE H H 9.156 0.030 1 910 82 82 ILE HA H 4.716 0.030 1 911 82 82 ILE HB H 2.086 0.030 1 912 82 82 ILE HG12 H 1.450 0.030 2 913 82 82 ILE HG13 H 1.130 0.030 2 914 82 82 ILE HG2 H 0.735 0.030 1 915 82 82 ILE HD1 H 0.518 0.030 1 916 82 82 ILE C C 174.784 0.300 1 917 82 82 ILE CA C 58.005 0.300 1 918 82 82 ILE CB C 37.721 0.300 1 919 82 82 ILE CG1 C 27.335 0.300 1 920 82 82 ILE CG2 C 18.067 0.300 1 921 82 82 ILE CD1 C 9.771 0.300 1 922 82 82 ILE N N 126.515 0.300 1 923 83 83 MET H H 8.696 0.030 1 924 83 83 MET HA H 5.135 0.030 1 925 83 83 MET HB2 H 2.132 0.030 1 926 83 83 MET HB3 H 2.132 0.030 1 927 83 83 MET HG2 H 2.672 0.030 1 928 83 83 MET HG3 H 2.672 0.030 1 929 83 83 MET HE H 2.134 0.030 1 930 83 83 MET C C 175.112 0.300 1 931 83 83 MET CA C 54.452 0.300 1 932 83 83 MET CB C 33.451 0.300 1 933 83 83 MET CG C 32.474 0.300 1 934 83 83 MET CE C 16.996 0.300 1 935 83 83 MET N N 126.237 0.300 1 936 84 84 VAL H H 8.893 0.030 1 937 84 84 VAL HA H 5.050 0.030 1 938 84 84 VAL HB H 2.207 0.030 1 939 84 84 VAL HG1 H 0.658 0.030 1 940 84 84 VAL HG2 H 0.921 0.030 1 941 84 84 VAL C C 174.857 0.300 1 942 84 84 VAL CA C 61.047 0.300 1 943 84 84 VAL CB C 33.797 0.300 1 944 84 84 VAL CG1 C 20.976 0.300 2 945 84 84 VAL CG2 C 22.642 0.300 2 946 84 84 VAL N N 124.131 0.300 1 947 85 85 VAL H H 9.010 0.030 1 948 85 85 VAL HA H 4.695 0.030 1 949 85 85 VAL HB H 2.157 0.030 1 950 85 85 VAL HG1 H 1.079 0.030 1 951 85 85 VAL HG2 H 1.021 0.030 1 952 85 85 VAL C C 175.428 0.300 1 953 85 85 VAL CA C 60.726 0.300 1 954 85 85 VAL CB C 35.304 0.300 1 955 85 85 VAL CG1 C 21.306 0.300 2 956 85 85 VAL CG2 C 21.065 0.300 2 957 85 85 VAL N N 126.170 0.300 1 958 86 86 GLY H H 8.865 0.030 1 959 86 86 GLY HA2 H 4.205 0.030 2 960 86 86 GLY HA3 H 4.550 0.030 2 961 86 86 GLY C C 173.765 0.300 1 962 86 86 GLY CA C 45.336 0.300 1 963 86 86 GLY N N 112.303 0.300 1 964 87 87 SER H H 8.464 0.030 1 965 87 87 SER HA H 4.543 0.030 1 966 87 87 SER HB2 H 3.910 0.030 2 967 87 87 SER HB3 H 3.853 0.030 2 968 87 87 SER C C 174.202 0.300 1 969 87 87 SER CA C 58.150 0.300 1 970 87 87 SER CB C 64.758 0.300 1 971 87 87 SER N N 116.706 0.300 1 972 88 88 THR H H 8.375 0.030 1 973 88 88 THR HA H 4.448 0.030 1 974 88 88 THR HB H 4.326 0.030 1 975 88 88 THR HG2 H 1.267 0.030 1 976 88 88 THR C C 174.724 0.300 1 977 88 88 THR CA C 61.927 0.300 1 978 88 88 THR CB C 69.792 0.300 1 979 88 88 THR CG2 C 21.950 0.300 1 980 88 88 THR N N 114.938 0.300 1 981 89 89 ILE H H 8.191 0.030 1 982 89 89 ILE HA H 4.283 0.030 1 983 89 89 ILE HB H 1.917 0.030 1 984 89 89 ILE HG12 H 1.199 0.030 2 985 89 89 ILE HG13 H 1.502 0.030 2 986 89 89 ILE HG2 H 0.938 0.030 1 987 89 89 ILE HD1 H 0.888 0.030 1 988 89 89 ILE C C 176.217 0.300 1 989 89 89 ILE CA C 61.219 0.300 1 990 89 89 ILE CB C 38.931 0.300 1 991 89 89 ILE CG1 C 27.263 0.300 1 992 89 89 ILE CG2 C 17.576 0.300 1 993 89 89 ILE CD1 C 13.024 0.300 1 994 89 89 ILE N N 122.214 0.300 1 995 90 90 SER H H 8.389 0.030 1 996 90 90 SER HA H 4.541 0.030 1 997 90 90 SER HB2 H 3.890 0.030 2 998 90 90 SER HB3 H 3.939 0.030 2 999 90 90 SER C C 174.457 0.300 1 1000 90 90 SER CA C 58.270 0.300 1 1001 90 90 SER CB C 64.018 0.300 1 1002 90 90 SER N N 120.007 0.300 1 1003 91 91 GLY H H 8.246 0.030 1 1004 91 91 GLY HA2 H 4.195 0.030 2 1005 91 91 GLY HA3 H 4.121 0.030 2 1006 91 91 GLY C C 171.713 0.300 1 1007 91 91 GLY CA C 44.713 0.300 1 1008 91 91 GLY N N 110.987 0.300 1 1009 92 92 PRO HA H 4.499 0.030 1 1010 92 92 PRO HB2 H 2.315 0.030 2 1011 92 92 PRO HB3 H 1.997 0.030 2 1012 92 92 PRO HG2 H 2.040 0.030 1 1013 92 92 PRO HG3 H 2.040 0.030 1 1014 92 92 PRO HD2 H 3.648 0.030 1 1015 92 92 PRO HD3 H 3.648 0.030 1 1016 92 92 PRO C C 177.395 0.300 1 1017 92 92 PRO CA C 63.350 0.300 1 1018 92 92 PRO CB C 32.220 0.300 1 1019 92 92 PRO CG C 27.189 0.300 1 1020 92 92 PRO CD C 49.813 0.300 1 1021 93 93 SER H H 8.526 0.030 1 1022 93 93 SER HA H 4.520 0.030 1 1023 93 93 SER HB2 H 3.931 0.030 1 1024 93 93 SER HB3 H 3.931 0.030 1 1025 93 93 SER C C 174.675 0.300 1 1026 93 93 SER CA C 58.411 0.300 1 1027 93 93 SER CB C 63.854 0.300 1 1028 93 93 SER N N 116.344 0.300 1 1029 94 94 SER H H 8.325 0.030 1 1030 94 94 SER HA H 4.510 0.030 1 1031 94 94 SER HB2 H 3.933 0.030 2 1032 94 94 SER HB3 H 3.894 0.030 2 1033 94 94 SER C C 173.947 0.300 1 1034 94 94 SER CA C 58.464 0.300 1 1035 94 94 SER CB C 64.018 0.300 1 1036 94 94 SER N N 117.819 0.300 1 1037 95 95 GLY H H 8.048 0.030 1 1038 95 95 GLY HA2 H 3.821 0.030 2 1039 95 95 GLY HA3 H 3.770 0.030 2 1040 95 95 GLY C C 178.997 0.300 1 1041 95 95 GLY CA C 46.249 0.300 1 1042 95 95 GLY N N 116.866 0.300 1 stop_ save_