data_11261 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the N-terminal Ubiquitin-like Domain in the Human Ubiquilin 3 (UBQLN3) ; _BMRB_accession_number 11261 _BMRB_flat_file_name bmr11261.str _Entry_type original _Submission_date 2010-08-09 _Accession_date 2010-08-09 _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 Zhao C. . . 2 Saito K. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 567 "13C chemical shifts" 434 "15N chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-18 original author . stop_ _Original_release_date 2011-08-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of the N-terminal Ubiquitin-like Domain in the Human Ubiquilin 3 (UBQLN3) ; _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 Zhao C. . . 2 Saito K. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Yokoyama S. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ubiquilin 3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ubiquitin-like fold' $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 'ubiquitin-like fold' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; GSSGSSGSPAPVQDPHLIKV TVKTPKDKEDFSVTDTCTIQ QLKEEISQRFKAHPDQLVLI FAGKILKDPDSLAQCGVRDG LTVHLVIKRQHRAMGNECPA SGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 SER 9 PRO 10 ALA 11 PRO 12 VAL 13 GLN 14 ASP 15 PRO 16 HIS 17 LEU 18 ILE 19 LYS 20 VAL 21 THR 22 VAL 23 LYS 24 THR 25 PRO 26 LYS 27 ASP 28 LYS 29 GLU 30 ASP 31 PHE 32 SER 33 VAL 34 THR 35 ASP 36 THR 37 CYS 38 THR 39 ILE 40 GLN 41 GLN 42 LEU 43 LYS 44 GLU 45 GLU 46 ILE 47 SER 48 GLN 49 ARG 50 PHE 51 LYS 52 ALA 53 HIS 54 PRO 55 ASP 56 GLN 57 LEU 58 VAL 59 LEU 60 ILE 61 PHE 62 ALA 63 GLY 64 LYS 65 ILE 66 LEU 67 LYS 68 ASP 69 PRO 70 ASP 71 SER 72 LEU 73 ALA 74 GLN 75 CYS 76 GLY 77 VAL 78 ARG 79 ASP 80 GLY 81 LEU 82 THR 83 VAL 84 HIS 85 LEU 86 VAL 87 ILE 88 LYS 89 ARG 90 GLN 91 HIS 92 ARG 93 ALA 94 MET 95 GLY 96 ASN 97 GLU 98 CYS 99 PRO 100 ALA 101 SER 102 GLY 103 PRO 104 SER 105 SER 106 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 1WX7 "Solution Structure Of The N-Terminal Ubiquitin-Like Domain In The Human Ubiquilin 3 (Ubqln3)" 100.00 106 100.00 100.00 6.62e-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 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . plasmid P040517-10 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 2.0mM protein U-15N, 13C/20mM d-Tris-HCl (pH7.0), 100mM NaCl, 1mM d-DTT, 0.02% NaN3, 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2.0 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 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 0.921 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' 100 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 298.0 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 'ubiquitin-like fold' _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 9 9 PRO HA H 4.439 0.030 1 2 9 9 PRO HB2 H 2.280 0.030 2 3 9 9 PRO HB3 H 1.914 0.030 2 4 9 9 PRO HD2 H 3.705 0.030 2 5 9 9 PRO HD3 H 3.778 0.030 2 6 9 9 PRO HG2 H 2.008 0.030 2 7 9 9 PRO HG3 H 2.048 0.030 2 8 9 9 PRO C C 176.296 0.300 1 9 9 9 PRO CA C 62.901 0.300 1 10 9 9 PRO CB C 32.121 0.300 1 11 9 9 PRO CD C 50.717 0.300 1 12 9 9 PRO CG C 27.358 0.300 1 13 10 10 ALA H H 8.357 0.030 1 14 10 10 ALA HA H 4.562 0.030 1 15 10 10 ALA HB H 1.359 0.030 1 16 10 10 ALA C C 175.599 0.300 1 17 10 10 ALA CA C 50.462 0.300 1 18 10 10 ALA CB C 18.081 0.300 1 19 10 10 ALA N N 125.967 0.300 1 20 11 11 PRO HA H 4.449 0.030 1 21 11 11 PRO HB2 H 1.877 0.030 2 22 11 11 PRO HB3 H 2.280 0.030 2 23 11 11 PRO HD2 H 3.644 0.030 2 24 11 11 PRO HD3 H 3.790 0.030 2 25 11 11 PRO HG2 H 2.054 0.030 2 26 11 11 PRO HG3 H 1.978 0.030 2 27 11 11 PRO C C 176.870 0.300 1 28 11 11 PRO CA C 63.015 0.300 1 29 11 11 PRO CB C 32.037 0.300 1 30 11 11 PRO CD C 50.471 0.300 1 31 11 11 PRO CG C 27.358 0.300 1 32 12 12 VAL H H 8.219 0.030 1 33 12 12 VAL HA H 4.059 0.030 1 34 12 12 VAL HB H 2.024 0.030 1 35 12 12 VAL HG1 H 0.962 0.030 1 36 12 12 VAL HG2 H 0.933 0.030 1 37 12 12 VAL C C 176.122 0.300 1 38 12 12 VAL CA C 62.282 0.300 1 39 12 12 VAL CB C 32.773 0.300 1 40 12 12 VAL CG1 C 20.632 0.300 2 41 12 12 VAL CG2 C 21.205 0.300 2 42 12 12 VAL N N 120.745 0.300 1 43 13 13 GLN H H 8.434 0.030 1 44 13 13 GLN HA H 4.334 0.030 1 45 13 13 GLN HB2 H 1.931 0.030 2 46 13 13 GLN HB3 H 2.011 0.030 2 47 13 13 GLN HE21 H 6.834 0.030 2 48 13 13 GLN HE22 H 7.541 0.030 2 49 13 13 GLN HG2 H 2.267 0.030 2 50 13 13 GLN HG3 H 2.333 0.030 2 51 13 13 GLN C C 175.098 0.300 1 52 13 13 GLN CA C 55.400 0.300 1 53 13 13 GLN CB C 29.758 0.300 1 54 13 13 GLN CG C 33.692 0.300 1 55 13 13 GLN N N 124.473 0.300 1 56 13 13 GLN NE2 N 112.151 0.300 1 57 14 14 ASP H H 8.412 0.030 1 58 14 14 ASP HA H 4.803 0.030 1 59 14 14 ASP HB2 H 2.501 0.030 2 60 14 14 ASP HB3 H 2.724 0.030 2 61 14 14 ASP C C 174.701 0.300 1 62 14 14 ASP CA C 52.275 0.300 1 63 14 14 ASP CB C 41.180 0.300 1 64 14 14 ASP N N 123.932 0.300 1 65 15 15 PRO HA H 4.425 0.030 1 66 15 15 PRO HB2 H 2.267 0.030 2 67 15 15 PRO HB3 H 1.731 0.030 2 68 15 15 PRO HD2 H 3.759 0.030 2 69 15 15 PRO HD3 H 3.805 0.030 2 70 15 15 PRO HG2 H 1.856 0.030 2 71 15 15 PRO HG3 H 1.991 0.030 2 72 15 15 PRO C C 176.695 0.300 1 73 15 15 PRO CA C 63.339 0.300 1 74 15 15 PRO CB C 32.350 0.300 1 75 15 15 PRO CD C 50.635 0.300 1 76 15 15 PRO CG C 27.029 0.300 1 77 16 16 HIS H H 8.709 0.030 1 78 16 16 HIS HA H 4.631 0.030 1 79 16 16 HIS HB2 H 3.119 0.030 2 80 16 16 HIS HB3 H 3.362 0.030 2 81 16 16 HIS HD2 H 7.254 0.030 1 82 16 16 HIS HE1 H 8.341 0.030 1 83 16 16 HIS C C 173.680 0.300 1 84 16 16 HIS CA C 55.599 0.300 1 85 16 16 HIS CB C 29.297 0.300 1 86 16 16 HIS CD2 C 120.446 0.300 1 87 16 16 HIS CE1 C 136.739 0.300 1 88 16 16 HIS N N 118.247 0.300 1 89 17 17 LEU H H 7.895 0.030 1 90 17 17 LEU HA H 4.522 0.030 1 91 17 17 LEU HB2 H 1.517 0.030 1 92 17 17 LEU HB3 H 1.517 0.030 1 93 17 17 LEU HD1 H 0.805 0.030 1 94 17 17 LEU HD2 H 0.741 0.030 1 95 17 17 LEU HG H 1.477 0.030 1 96 17 17 LEU C C 176.583 0.300 1 97 17 17 LEU CA C 54.984 0.300 1 98 17 17 LEU CB C 42.816 0.300 1 99 17 17 LEU CD1 C 24.655 0.300 2 100 17 17 LEU CD2 C 24.068 0.300 2 101 17 17 LEU CG C 26.881 0.300 1 102 17 17 LEU N N 123.185 0.300 1 103 18 18 ILE H H 9.237 0.030 1 104 18 18 ILE HA H 4.561 0.030 1 105 18 18 ILE HB H 1.583 0.030 1 106 18 18 ILE HD1 H 0.539 0.030 1 107 18 18 ILE HG12 H 1.297 0.030 2 108 18 18 ILE HG13 H 0.907 0.030 2 109 18 18 ILE HG2 H 0.907 0.030 1 110 18 18 ILE C C 173.106 0.300 1 111 18 18 ILE CA C 59.789 0.300 1 112 18 18 ILE CB C 42.437 0.300 1 113 18 18 ILE CD1 C 14.171 0.300 1 114 18 18 ILE CG1 C 25.751 0.300 1 115 18 18 ILE CG2 C 18.887 0.300 1 116 18 18 ILE N N 120.621 0.300 1 117 19 19 LYS H H 8.993 0.030 1 118 19 19 LYS HA H 5.267 0.030 1 119 19 19 LYS HB2 H 1.613 0.030 2 120 19 19 LYS HB3 H 1.814 0.030 2 121 19 19 LYS HD2 H 1.617 0.030 1 122 19 19 LYS HD3 H 1.617 0.030 1 123 19 19 LYS HE2 H 2.897 0.030 1 124 19 19 LYS HE3 H 2.897 0.030 1 125 19 19 LYS HG2 H 1.198 0.030 2 126 19 19 LYS HG3 H 1.329 0.030 2 127 19 19 LYS C C 176.172 0.300 1 128 19 19 LYS CA C 54.948 0.300 1 129 19 19 LYS CB C 33.469 0.300 1 130 19 19 LYS CD C 29.086 0.300 1 131 19 19 LYS CE C 41.670 0.300 1 132 19 19 LYS CG C 24.533 0.300 1 133 19 19 LYS N N 123.260 0.300 1 134 20 20 VAL H H 9.119 0.030 1 135 20 20 VAL HA H 4.681 0.030 1 136 20 20 VAL HB H 1.844 0.030 1 137 20 20 VAL HG1 H 0.744 0.030 1 138 20 20 VAL HG2 H 0.761 0.030 1 139 20 20 VAL C C 174.988 0.300 1 140 20 20 VAL CA C 59.953 0.300 1 141 20 20 VAL CB C 35.362 0.300 1 142 20 20 VAL CG1 C 21.210 0.300 2 143 20 20 VAL CG2 C 21.437 0.300 2 144 20 20 VAL N N 125.116 0.300 1 145 21 21 THR H H 8.531 0.030 1 146 21 21 THR HA H 5.209 0.030 1 147 21 21 THR HB H 4.010 0.030 1 148 21 21 THR HG2 H 1.182 0.030 1 149 21 21 THR C C 173.007 0.300 1 150 21 21 THR CA C 62.301 0.300 1 151 21 21 THR CB C 70.221 0.300 1 152 21 21 THR CG2 C 22.506 0.300 1 153 21 21 THR N N 124.910 0.300 1 154 22 22 VAL H H 9.687 0.030 1 155 22 22 VAL HA H 5.021 0.030 1 156 22 22 VAL HB H 2.362 0.030 1 157 22 22 VAL HG1 H 0.699 0.030 1 158 22 22 VAL HG2 H 0.841 0.030 1 159 22 22 VAL C C 174.477 0.300 1 160 22 22 VAL CA C 61.019 0.300 1 161 22 22 VAL CB C 33.197 0.300 1 162 22 22 VAL CG1 C 23.534 0.300 2 163 22 22 VAL CG2 C 21.437 0.300 2 164 22 22 VAL N N 128.571 0.300 1 165 23 23 LYS H H 8.540 0.030 1 166 23 23 LYS HA H 5.324 0.030 1 167 23 23 LYS HB2 H 1.685 0.030 2 168 23 23 LYS HB3 H 1.469 0.030 2 169 23 23 LYS HD2 H 1.730 0.030 2 170 23 23 LYS HD3 H 1.618 0.030 2 171 23 23 LYS HE2 H 3.010 0.030 1 172 23 23 LYS HE3 H 3.010 0.030 1 173 23 23 LYS HG2 H 1.460 0.030 1 174 23 23 LYS HG3 H 1.460 0.030 1 175 23 23 LYS C C 175.798 0.300 1 176 23 23 LYS CA C 55.002 0.300 1 177 23 23 LYS CB C 37.579 0.300 1 178 23 23 LYS CD C 29.837 0.300 1 179 23 23 LYS CE C 42.328 0.300 1 180 23 23 LYS CG C 25.325 0.300 1 181 23 23 LYS N N 126.671 0.300 1 182 24 24 THR H H 8.973 0.030 1 183 24 24 THR HA H 5.268 0.030 1 184 24 24 THR HB H 4.848 0.030 1 185 24 24 THR HG2 H 1.086 0.030 1 186 24 24 THR C C 173.405 0.300 1 187 24 24 THR CA C 59.695 0.300 1 188 24 24 THR CB C 68.384 0.300 1 189 24 24 THR CG2 C 22.572 0.300 1 190 24 24 THR N N 118.991 0.300 1 191 25 25 PRO HA H 4.437 0.030 1 192 25 25 PRO HB2 H 2.537 0.030 2 193 25 25 PRO HB3 H 1.877 0.030 2 194 25 25 PRO HD2 H 4.148 0.030 2 195 25 25 PRO HD3 H 3.881 0.030 2 196 25 25 PRO HG2 H 2.053 0.030 2 197 25 25 PRO HG3 H 2.257 0.030 2 198 25 25 PRO C C 177.243 0.300 1 199 25 25 PRO CA C 65.786 0.300 1 200 25 25 PRO CB C 32.121 0.300 1 201 25 25 PRO CD C 51.044 0.300 1 202 25 25 PRO CG C 28.702 0.300 1 203 26 26 LYS H H 7.758 0.030 1 204 26 26 LYS HA H 4.627 0.030 1 205 26 26 LYS HB2 H 1.951 0.030 2 206 26 26 LYS HB3 H 1.753 0.030 2 207 26 26 LYS HD2 H 1.757 0.030 1 208 26 26 LYS HD3 H 1.757 0.030 1 209 26 26 LYS HE2 H 3.059 0.030 1 210 26 26 LYS HE3 H 3.059 0.030 1 211 26 26 LYS HG2 H 1.425 0.030 1 212 26 26 LYS HG3 H 1.425 0.030 1 213 26 26 LYS C C 175.112 0.300 1 214 26 26 LYS CA C 55.563 0.300 1 215 26 26 LYS CB C 35.180 0.300 1 216 26 26 LYS CD C 29.152 0.300 1 217 26 26 LYS CE C 42.163 0.300 1 218 26 26 LYS CG C 24.891 0.300 1 219 26 26 LYS N N 111.550 0.300 1 220 27 27 ASP H H 8.024 0.030 1 221 27 27 ASP HA H 5.079 0.030 1 222 27 27 ASP HB2 H 2.666 0.030 2 223 27 27 ASP HB3 H 2.749 0.030 2 224 27 27 ASP C C 173.917 0.300 1 225 27 27 ASP CA C 53.341 0.300 1 226 27 27 ASP CB C 45.376 0.300 1 227 27 27 ASP N N 120.441 0.300 1 228 28 28 LYS H H 8.831 0.030 1 229 28 28 LYS HA H 5.418 0.030 1 230 28 28 LYS HB2 H 1.730 0.030 2 231 28 28 LYS HB3 H 1.951 0.030 2 232 28 28 LYS HD2 H 1.616 0.030 2 233 28 28 LYS HD3 H 1.734 0.030 2 234 28 28 LYS HE2 H 2.956 0.030 1 235 28 28 LYS HE3 H 2.956 0.030 1 236 28 28 LYS HG2 H 1.350 0.030 1 237 28 28 LYS HG3 H 1.350 0.030 1 238 28 28 LYS C C 174.128 0.300 1 239 28 28 LYS CA C 55.869 0.300 1 240 28 28 LYS CB C 35.320 0.300 1 241 28 28 LYS CD C 29.837 0.300 1 242 28 28 LYS CE C 42.081 0.300 1 243 28 28 LYS CG C 23.618 0.300 1 244 28 28 LYS N N 119.614 0.300 1 245 29 29 GLU H H 8.973 0.030 1 246 29 29 GLU HA H 4.510 0.030 1 247 29 29 GLU HB2 H 1.799 0.030 2 248 29 29 GLU HB3 H 1.837 0.030 2 249 29 29 GLU HG2 H 1.810 0.030 2 250 29 29 GLU HG3 H 1.693 0.030 2 251 29 29 GLU C C 173.081 0.300 1 252 29 29 GLU CA C 54.659 0.300 1 253 29 29 GLU CB C 34.683 0.300 1 254 29 29 GLU CG C 35.858 0.300 1 255 29 29 GLU N N 122.093 0.300 1 256 30 30 ASP H H 8.619 0.030 1 257 30 30 ASP HA H 5.644 0.030 1 258 30 30 ASP HB2 H 2.280 0.030 2 259 30 30 ASP HB3 H 2.450 0.030 2 260 30 30 ASP C C 175.848 0.300 1 261 30 30 ASP CA C 53.179 0.300 1 262 30 30 ASP CB C 42.659 0.300 1 263 30 30 ASP N N 123.672 0.300 1 264 31 31 PHE H H 9.348 0.030 1 265 31 31 PHE HA H 4.681 0.030 1 266 31 31 PHE HB2 H 2.890 0.030 2 267 31 31 PHE HB3 H 2.664 0.030 2 268 31 31 PHE HD1 H 7.335 0.030 1 269 31 31 PHE HD2 H 7.335 0.030 1 270 31 31 PHE HE1 H 7.205 0.030 1 271 31 31 PHE HE2 H 7.205 0.030 1 272 31 31 PHE HZ H 6.927 0.030 1 273 31 31 PHE C C 174.266 0.300 1 274 31 31 PHE CA C 57.261 0.300 1 275 31 31 PHE CB C 42.323 0.300 1 276 31 31 PHE CD1 C 132.740 0.300 1 277 31 31 PHE CD2 C 132.740 0.300 1 278 31 31 PHE CE1 C 130.693 0.300 1 279 31 31 PHE CE2 C 130.693 0.300 1 280 31 31 PHE CZ C 127.972 0.300 1 281 31 31 PHE N N 120.507 0.300 1 282 32 32 SER H H 8.720 0.030 1 283 32 32 SER HA H 5.477 0.030 1 284 32 32 SER HB2 H 3.706 0.030 1 285 32 32 SER HB3 H 3.706 0.030 1 286 32 32 SER C C 174.290 0.300 1 287 32 32 SER CA C 57.368 0.300 1 288 32 32 SER CB C 63.172 0.300 1 289 32 32 SER N N 119.728 0.300 1 290 33 33 VAL H H 8.883 0.030 1 291 33 33 VAL HA H 4.827 0.030 1 292 33 33 VAL HB H 2.294 0.030 1 293 33 33 VAL HG1 H 0.872 0.030 1 294 33 33 VAL HG2 H 0.653 0.030 1 295 33 33 VAL C C 174.328 0.300 1 296 33 33 VAL CA C 58.615 0.300 1 297 33 33 VAL CB C 36.422 0.300 1 298 33 33 VAL CG1 C 22.423 0.300 2 299 33 33 VAL CG2 C 18.640 0.300 2 300 33 33 VAL N N 120.418 0.300 1 301 34 34 THR H H 8.232 0.030 1 302 34 34 THR HA H 4.969 0.030 1 303 34 34 THR HB H 4.317 0.030 1 304 34 34 THR HG2 H 1.263 0.030 1 305 34 34 THR C C 176.085 0.300 1 306 34 34 THR CA C 61.145 0.300 1 307 34 34 THR CB C 70.097 0.300 1 308 34 34 THR CG2 C 22.588 0.300 1 309 34 34 THR N N 112.952 0.300 1 310 35 35 ASP H H 9.025 0.030 1 311 35 35 ASP HA H 4.169 0.030 1 312 35 35 ASP HB2 H 2.922 0.030 2 313 35 35 ASP HB3 H 2.642 0.030 2 314 35 35 ASP C C 176.147 0.300 1 315 35 35 ASP CA C 56.071 0.300 1 316 35 35 ASP CB C 39.406 0.300 1 317 35 35 ASP N N 121.897 0.300 1 318 36 36 THR H H 7.351 0.030 1 319 36 36 THR HA H 4.286 0.030 1 320 36 36 THR HB H 4.514 0.030 1 321 36 36 THR HG2 H 1.218 0.030 1 322 36 36 THR C C 174.801 0.300 1 323 36 36 THR CA C 61.072 0.300 1 324 36 36 THR CB C 69.073 0.300 1 325 36 36 THR CG2 C 22.259 0.300 1 326 36 36 THR N N 106.156 0.300 1 327 37 37 CYS H H 7.843 0.030 1 328 37 37 CYS HA H 4.302 0.030 1 329 37 37 CYS HB2 H 2.989 0.030 2 330 37 37 CYS HB3 H 3.097 0.030 2 331 37 37 CYS C C 174.139 0.300 1 332 37 37 CYS CA C 60.061 0.300 1 333 37 37 CYS CB C 27.923 0.300 1 334 37 37 CYS N N 125.005 0.300 1 335 38 38 THR H H 8.411 0.030 1 336 38 38 THR HA H 5.022 0.030 1 337 38 38 THR HB H 4.730 0.030 1 338 38 38 THR HG2 H 1.218 0.030 1 339 38 38 THR C C 176.271 0.300 1 340 38 38 THR CA C 60.495 0.300 1 341 38 38 THR CB C 71.495 0.300 1 342 38 38 THR CG2 C 22.094 0.300 1 343 38 38 THR N N 116.695 0.300 1 344 39 39 ILE H H 8.566 0.030 1 345 39 39 ILE HA H 3.670 0.030 1 346 39 39 ILE HB H 2.694 0.030 1 347 39 39 ILE HD1 H 0.572 0.030 1 348 39 39 ILE HG12 H 1.186 0.030 2 349 39 39 ILE HG13 H 1.737 0.030 2 350 39 39 ILE HG2 H 0.743 0.030 1 351 39 39 ILE C C 178.564 0.300 1 352 39 39 ILE CA C 62.012 0.300 1 353 39 39 ILE CB C 33.707 0.300 1 354 39 39 ILE CD1 C 9.787 0.300 1 355 39 39 ILE CG1 C 26.865 0.300 1 356 39 39 ILE CG2 C 17.324 0.300 1 357 39 39 ILE N N 123.740 0.300 1 358 40 40 GLN H H 9.187 0.030 1 359 40 40 GLN HA H 3.742 0.030 1 360 40 40 GLN HB2 H 1.958 0.030 1 361 40 40 GLN HB3 H 1.958 0.030 1 362 40 40 GLN HE21 H 6.773 0.030 2 363 40 40 GLN HE22 H 7.593 0.030 2 364 40 40 GLN HG2 H 2.285 0.030 2 365 40 40 GLN HG3 H 2.350 0.030 2 366 40 40 GLN C C 178.191 0.300 1 367 40 40 GLN CA C 60.025 0.300 1 368 40 40 GLN CB C 28.603 0.300 1 369 40 40 GLN CG C 33.198 0.300 1 370 40 40 GLN N N 121.292 0.300 1 371 40 40 GLN NE2 N 111.785 0.300 1 372 41 41 GLN H H 7.734 0.030 1 373 41 41 GLN HA H 3.977 0.030 1 374 41 41 GLN HB2 H 2.012 0.030 2 375 41 41 GLN HB3 H 2.450 0.030 2 376 41 41 GLN HE21 H 6.803 0.030 2 377 41 41 GLN HE22 H 7.679 0.030 2 378 41 41 GLN HG2 H 2.425 0.030 1 379 41 41 GLN HG3 H 2.425 0.030 1 380 41 41 GLN C C 179.474 0.300 1 381 41 41 GLN CA C 58.670 0.300 1 382 41 41 GLN CB C 28.702 0.300 1 383 41 41 GLN CG C 34.604 0.300 1 384 41 41 GLN N N 118.820 0.300 1 385 41 41 GLN NE2 N 111.915 0.300 1 386 42 42 LEU H H 8.699 0.030 1 387 42 42 LEU HA H 3.954 0.030 1 388 42 42 LEU HB2 H 1.906 0.030 2 389 42 42 LEU HB3 H 1.392 0.030 2 390 42 42 LEU HD1 H 0.577 0.030 1 391 42 42 LEU HD2 H 0.657 0.030 1 392 42 42 LEU HG H 1.307 0.030 1 393 42 42 LEU C C 178.888 0.300 1 394 42 42 LEU CA C 57.784 0.300 1 395 42 42 LEU CB C 41.205 0.300 1 396 42 42 LEU CD1 C 22.670 0.300 2 397 42 42 LEU CD2 C 26.137 0.300 2 398 42 42 LEU CG C 26.658 0.300 1 399 42 42 LEU N N 122.938 0.300 1 400 43 43 LYS H H 8.766 0.030 1 401 43 43 LYS HA H 3.563 0.030 1 402 43 43 LYS HB2 H 1.613 0.030 2 403 43 43 LYS HB3 H 2.201 0.030 2 404 43 43 LYS HD2 H 1.691 0.030 2 405 43 43 LYS HD3 H 1.774 0.030 2 406 43 43 LYS HE2 H 2.624 0.030 2 407 43 43 LYS HE3 H 2.701 0.030 2 408 43 43 LYS HG2 H 0.888 0.030 2 409 43 43 LYS HG3 H 1.713 0.030 2 410 43 43 LYS C C 178.427 0.300 1 411 43 43 LYS CA C 60.856 0.300 1 412 43 43 LYS CB C 33.526 0.300 1 413 43 43 LYS CD C 30.319 0.300 1 414 43 43 LYS CG C 27.934 0.300 1 415 43 43 LYS N N 117.738 0.300 1 416 44 44 GLU H H 7.552 0.030 1 417 44 44 GLU HA H 3.886 0.030 1 418 44 44 GLU HB2 H 2.141 0.030 2 419 44 44 GLU HB3 H 2.250 0.030 2 420 44 44 GLU HG2 H 2.258 0.030 2 421 44 44 GLU HG3 H 2.436 0.030 2 422 44 44 GLU C C 179.437 0.300 1 423 44 44 GLU CA C 60.022 0.300 1 424 44 44 GLU CB C 28.929 0.300 1 425 44 44 GLU CG C 35.995 0.300 1 426 44 44 GLU N N 118.550 0.300 1 427 45 45 GLU H H 7.646 0.030 1 428 45 45 GLU HA H 4.193 0.030 1 429 45 45 GLU HB2 H 2.072 0.030 2 430 45 45 GLU HB3 H 2.182 0.030 2 431 45 45 GLU HG2 H 2.340 0.030 1 432 45 45 GLU HG3 H 2.340 0.030 1 433 45 45 GLU C C 179.798 0.300 1 434 45 45 GLU CA C 59.356 0.300 1 435 45 45 GLU CB C 29.593 0.300 1 436 45 45 GLU CG C 35.583 0.300 1 437 45 45 GLU N N 119.974 0.300 1 438 46 46 ILE H H 8.385 0.030 1 439 46 46 ILE HA H 3.896 0.030 1 440 46 46 ILE HB H 1.771 0.030 1 441 46 46 ILE HD1 H 0.550 0.030 1 442 46 46 ILE HG12 H 0.805 0.030 2 443 46 46 ILE HG13 H 1.137 0.030 2 444 46 46 ILE HG2 H 0.374 0.030 1 445 46 46 ILE C C 177.716 0.300 1 446 46 46 ILE CA C 64.072 0.300 1 447 46 46 ILE CB C 37.787 0.300 1 448 46 46 ILE CD1 C 16.085 0.300 1 449 46 46 ILE CG1 C 27.068 0.300 1 450 46 46 ILE CG2 C 17.817 0.300 1 451 46 46 ILE N N 116.631 0.300 1 452 47 47 SER H H 8.141 0.030 1 453 47 47 SER HA H 4.016 0.030 1 454 47 47 SER HB2 H 4.144 0.030 1 455 47 47 SER HB3 H 4.144 0.030 1 456 47 47 SER C C 176.446 0.300 1 457 47 47 SER CA C 62.485 0.300 1 458 47 47 SER CB C 62.590 0.300 1 459 47 47 SER N N 116.561 0.300 1 460 48 48 GLN H H 7.588 0.030 1 461 48 48 GLN HA H 4.205 0.030 1 462 48 48 GLN HB2 H 2.252 0.030 2 463 48 48 GLN HB3 H 2.213 0.030 2 464 48 48 GLN HE21 H 6.885 0.030 2 465 48 48 GLN HE22 H 7.563 0.030 2 466 48 48 GLN HG2 H 2.474 0.030 2 467 48 48 GLN HG3 H 2.583 0.030 2 468 48 48 GLN C C 178.490 0.300 1 469 48 48 GLN CA C 58.634 0.300 1 470 48 48 GLN CB C 28.475 0.300 1 471 48 48 GLN CG C 33.938 0.300 1 472 48 48 GLN N N 118.888 0.300 1 473 48 48 GLN NE2 N 112.413 0.300 1 474 49 49 ARG H H 7.948 0.030 1 475 49 49 ARG HA H 4.202 0.030 1 476 49 49 ARG HB2 H 2.123 0.030 2 477 49 49 ARG HB3 H 1.963 0.030 2 478 49 49 ARG HD2 H 3.025 0.030 2 479 49 49 ARG HD3 H 3.137 0.030 2 480 49 49 ARG HE H 7.909 0.030 1 481 49 49 ARG HG2 H 1.307 0.030 2 482 49 49 ARG HG3 H 0.816 0.030 2 483 49 49 ARG C C 177.692 0.300 1 484 49 49 ARG CA C 57.170 0.300 1 485 49 49 ARG CB C 29.631 0.300 1 486 49 49 ARG CD C 41.107 0.300 1 487 49 49 ARG CG C 25.972 0.300 1 488 49 49 ARG N N 120.234 0.300 1 489 49 49 ARG NE N 82.726 0.300 1 490 50 50 PHE H H 8.244 0.030 1 491 50 50 PHE HA H 4.510 0.030 1 492 50 50 PHE HB2 H 3.287 0.030 2 493 50 50 PHE HB3 H 2.462 0.030 2 494 50 50 PHE HD1 H 7.430 0.030 1 495 50 50 PHE HD2 H 7.430 0.030 1 496 50 50 PHE HE1 H 7.157 0.030 1 497 50 50 PHE HE2 H 7.157 0.030 1 498 50 50 PHE HZ H 7.150 0.030 1 499 50 50 PHE C C 173.829 0.300 1 500 50 50 PHE CA C 58.597 0.300 1 501 50 50 PHE CB C 38.535 0.300 1 502 50 50 PHE CD1 C 132.221 0.300 1 503 50 50 PHE CD2 C 132.221 0.300 1 504 50 50 PHE CE1 C 130.412 0.300 1 505 50 50 PHE CE2 C 130.412 0.300 1 506 50 50 PHE CZ C 128.851 0.300 1 507 50 50 PHE N N 114.596 0.300 1 508 51 51 LYS H H 7.751 0.030 1 509 51 51 LYS HA H 3.987 0.030 1 510 51 51 LYS HB2 H 2.109 0.030 2 511 51 51 LYS HB3 H 1.841 0.030 2 512 51 51 LYS HD2 H 1.739 0.030 2 513 51 51 LYS HD3 H 1.668 0.030 2 514 51 51 LYS HE2 H 3.034 0.030 1 515 51 51 LYS HE3 H 3.034 0.030 1 516 51 51 LYS HG2 H 1.369 0.030 1 517 51 51 LYS HG3 H 1.369 0.030 1 518 51 51 LYS C C 174.639 0.300 1 519 51 51 LYS CA C 56.753 0.300 1 520 51 51 LYS CB C 28.739 0.300 1 521 51 51 LYS CD C 29.156 0.300 1 522 51 51 LYS CE C 42.492 0.300 1 523 51 51 LYS CG C 24.809 0.300 1 524 51 51 LYS N N 117.086 0.300 1 525 52 52 ALA H H 7.922 0.030 1 526 52 52 ALA HA H 4.728 0.030 1 527 52 52 ALA HB H 1.195 0.030 1 528 52 52 ALA C C 175.175 0.300 1 529 52 52 ALA CA C 50.411 0.300 1 530 52 52 ALA CB C 22.965 0.300 1 531 52 52 ALA N N 120.990 0.300 1 532 53 53 HIS H H 8.427 0.030 1 533 53 53 HIS HA H 4.729 0.030 1 534 53 53 HIS HB2 H 3.096 0.030 2 535 53 53 HIS HB3 H 3.038 0.030 2 536 53 53 HIS HD2 H 7.118 0.030 1 537 53 53 HIS HE1 H 7.779 0.030 1 538 53 53 HIS C C 175.300 0.300 1 539 53 53 HIS CA C 55.279 0.300 1 540 53 53 HIS CB C 32.107 0.300 1 541 53 53 HIS CD2 C 118.889 0.300 1 542 53 53 HIS CE1 C 138.661 0.300 1 543 53 53 HIS N N 122.342 0.300 1 544 54 54 PRO HA H 3.985 0.030 1 545 54 54 PRO HB2 H 2.166 0.030 2 546 54 54 PRO HB3 H 1.990 0.030 2 547 54 54 PRO HD2 H 2.600 0.030 2 548 54 54 PRO HD3 H 3.684 0.030 2 549 54 54 PRO HG2 H 2.060 0.030 2 550 54 54 PRO HG3 H 1.751 0.030 2 551 54 54 PRO C C 178.016 0.300 1 552 54 54 PRO CA C 66.398 0.300 1 553 54 54 PRO CB C 32.291 0.300 1 554 54 54 PRO CD C 50.305 0.300 1 555 54 54 PRO CG C 27.970 0.300 1 556 55 55 ASP H H 10.452 0.030 1 557 55 55 ASP HA H 4.520 0.030 1 558 55 55 ASP HB2 H 2.731 0.030 2 559 55 55 ASP HB3 H 2.840 0.030 2 560 55 55 ASP C C 177.904 0.300 1 561 55 55 ASP CA C 56.394 0.300 1 562 55 55 ASP CB C 40.164 0.300 1 563 55 55 ASP N N 118.206 0.300 1 564 56 56 GLN H H 8.439 0.030 1 565 56 56 GLN HA H 4.343 0.030 1 566 56 56 GLN HB2 H 2.515 0.030 2 567 56 56 GLN HB3 H 2.310 0.030 2 568 56 56 GLN HE21 H 7.735 0.030 2 569 56 56 GLN HE22 H 6.957 0.030 2 570 56 56 GLN HG2 H 2.480 0.030 2 571 56 56 GLN HG3 H 2.346 0.030 2 572 56 56 GLN C C 175.075 0.300 1 573 56 56 GLN CA C 55.834 0.300 1 574 56 56 GLN CB C 30.805 0.300 1 575 56 56 GLN CG C 35.739 0.300 1 576 56 56 GLN N N 116.560 0.300 1 577 56 56 GLN NE2 N 111.471 0.300 1 578 57 57 LEU H H 7.415 0.030 1 579 57 57 LEU HA H 4.595 0.030 1 580 57 57 LEU HB2 H 1.926 0.030 2 581 57 57 LEU HB3 H 0.951 0.030 2 582 57 57 LEU HD1 H 0.730 0.030 1 583 57 57 LEU HD2 H 0.610 0.030 1 584 57 57 LEU HG H 2.061 0.030 1 585 57 57 LEU C C 176.197 0.300 1 586 57 57 LEU CA C 54.768 0.300 1 587 57 57 LEU CB C 41.901 0.300 1 588 57 57 LEU CD1 C 26.865 0.300 2 589 57 57 LEU CD2 C 22.917 0.300 2 590 57 57 LEU CG C 25.383 0.300 1 591 57 57 LEU N N 116.654 0.300 1 592 58 58 VAL H H 8.767 0.030 1 593 58 58 VAL HA H 4.057 0.030 1 594 58 58 VAL HB H 2.085 0.030 1 595 58 58 VAL HG1 H 0.912 0.030 1 596 58 58 VAL HG2 H 0.855 0.030 1 597 58 58 VAL C C 174.115 0.300 1 598 58 58 VAL CA C 62.138 0.300 1 599 58 58 VAL CB C 34.048 0.300 1 600 58 58 VAL CG1 C 21.210 0.300 2 601 58 58 VAL CG2 C 20.756 0.300 2 602 58 58 VAL N N 124.572 0.300 1 603 59 59 LEU H H 8.685 0.030 1 604 59 59 LEU HA H 5.332 0.030 1 605 59 59 LEU HB2 H 1.572 0.030 2 606 59 59 LEU HB3 H 1.176 0.030 2 607 59 59 LEU HD1 H 0.735 0.030 1 608 59 59 LEU HD2 H 0.726 0.030 1 609 59 59 LEU HG H 1.391 0.030 1 610 59 59 LEU C C 175.163 0.300 1 611 59 59 LEU CA C 53.197 0.300 1 612 59 59 LEU CB C 44.576 0.300 1 613 59 59 LEU CD1 C 26.885 0.300 2 614 59 59 LEU CD2 C 25.069 0.300 2 615 59 59 LEU CG C 27.793 0.300 1 616 59 59 LEU N N 126.878 0.300 1 617 60 60 ILE H H 9.237 0.030 1 618 60 60 ILE HA H 4.956 0.030 1 619 60 60 ILE HB H 1.597 0.030 1 620 60 60 ILE HD1 H 0.703 0.030 1 621 60 60 ILE HG12 H 0.786 0.030 2 622 60 60 ILE HG13 H 1.410 0.030 2 623 60 60 ILE HG2 H 0.671 0.030 1 624 60 60 ILE C C 175.175 0.300 1 625 60 60 ILE CA C 60.108 0.300 1 626 60 60 ILE CB C 41.605 0.300 1 627 60 60 ILE CD1 C 14.239 0.300 1 628 60 60 ILE CG1 C 28.516 0.300 1 629 60 60 ILE CG2 C 17.681 0.300 1 630 60 60 ILE N N 122.689 0.300 1 631 61 61 PHE H H 9.016 0.030 1 632 61 61 PHE HA H 5.189 0.030 1 633 61 61 PHE HB2 H 2.938 0.030 2 634 61 61 PHE HB3 H 3.097 0.030 2 635 61 61 PHE HD1 H 7.451 0.030 1 636 61 61 PHE HD2 H 7.451 0.030 1 637 61 61 PHE HE1 H 7.314 0.030 1 638 61 61 PHE HE2 H 7.314 0.030 1 639 61 61 PHE HZ H 7.385 0.030 1 640 61 61 PHE C C 174.676 0.300 1 641 61 61 PHE CA C 56.701 0.300 1 642 61 61 PHE CB C 44.023 0.300 1 643 61 61 PHE CD1 C 132.390 0.300 1 644 61 61 PHE CD2 C 132.390 0.300 1 645 61 61 PHE CE1 C 130.284 0.300 1 646 61 61 PHE CE2 C 130.284 0.300 1 647 61 61 PHE CZ C 131.686 0.300 1 648 61 61 PHE N N 126.270 0.300 1 649 62 62 ALA H H 8.976 0.030 1 650 62 62 ALA HA H 3.708 0.030 1 651 62 62 ALA HB H 0.934 0.030 1 652 62 62 ALA C C 177.255 0.300 1 653 62 62 ALA CA C 52.510 0.300 1 654 62 62 ALA CB C 16.625 0.300 1 655 62 62 ALA N N 133.109 0.300 1 656 63 63 GLY H H 8.293 0.030 1 657 63 63 GLY HA2 H 3.419 0.030 2 658 63 63 GLY HA3 H 4.059 0.030 2 659 63 63 GLY C C 173.530 0.300 1 660 63 63 GLY CA C 45.356 0.300 1 661 63 63 GLY N N 102.519 0.300 1 662 64 64 LYS H H 7.883 0.030 1 663 64 64 LYS HA H 4.632 0.030 1 664 64 64 LYS HB2 H 1.867 0.030 1 665 64 64 LYS HB3 H 1.867 0.030 1 666 64 64 LYS HD2 H 1.755 0.030 1 667 64 64 LYS HD3 H 1.755 0.030 1 668 64 64 LYS HE2 H 3.083 0.030 1 669 64 64 LYS HE3 H 3.083 0.030 1 670 64 64 LYS HG2 H 1.450 0.030 1 671 64 64 LYS HG3 H 1.450 0.030 1 672 64 64 LYS C C 174.713 0.300 1 673 64 64 LYS CA C 54.732 0.300 1 674 64 64 LYS CB C 34.768 0.300 1 675 64 64 LYS CD C 29.168 0.300 1 676 64 64 LYS CE C 42.246 0.300 1 677 64 64 LYS CG C 24.644 0.300 1 678 64 64 LYS N N 121.617 0.300 1 679 65 65 ILE H H 8.391 0.030 1 680 65 65 ILE HA H 4.291 0.030 1 681 65 65 ILE HB H 1.707 0.030 1 682 65 65 ILE HD1 H 0.851 0.030 1 683 65 65 ILE HG12 H 0.922 0.030 2 684 65 65 ILE HG13 H 1.629 0.030 2 685 65 65 ILE HG2 H 0.920 0.030 1 686 65 65 ILE C C 177.081 0.300 1 687 65 65 ILE CA C 61.975 0.300 1 688 65 65 ILE CB C 38.009 0.300 1 689 65 65 ILE CD1 C 13.332 0.300 1 690 65 65 ILE CG1 C 28.750 0.300 1 691 65 65 ILE CG2 C 17.883 0.300 1 692 65 65 ILE N N 123.492 0.300 1 693 66 66 LEU H H 8.809 0.030 1 694 66 66 LEU HA H 4.474 0.030 1 695 66 66 LEU HB2 H 1.656 0.030 2 696 66 66 LEU HB3 H 1.532 0.030 2 697 66 66 LEU HD1 H 0.816 0.030 1 698 66 66 LEU HD2 H 1.043 0.030 1 699 66 66 LEU HG H 1.864 0.030 1 700 66 66 LEU C C 176.583 0.300 1 701 66 66 LEU CA C 54.334 0.300 1 702 66 66 LEU CB C 41.869 0.300 1 703 66 66 LEU CD1 C 25.296 0.300 2 704 66 66 LEU CD2 C 21.962 0.300 2 705 66 66 LEU CG C 26.311 0.300 1 706 66 66 LEU N N 128.997 0.300 1 707 67 67 LYS H H 9.068 0.030 1 708 67 67 LYS HA H 4.428 0.030 1 709 67 67 LYS HB2 H 1.763 0.030 2 710 67 67 LYS HB3 H 1.897 0.030 2 711 67 67 LYS HD2 H 1.733 0.030 1 712 67 67 LYS HD3 H 1.733 0.030 1 713 67 67 LYS HE2 H 3.072 0.030 1 714 67 67 LYS HE3 H 3.072 0.030 1 715 67 67 LYS HG2 H 1.560 0.030 2 716 67 67 LYS HG3 H 1.446 0.030 2 717 67 67 LYS C C 175.711 0.300 1 718 67 67 LYS CA C 55.780 0.300 1 719 67 67 LYS CB C 33.469 0.300 1 720 67 67 LYS CD C 28.921 0.300 1 721 67 67 LYS CG C 24.850 0.300 1 722 67 67 LYS N N 123.171 0.300 1 723 68 68 ASP H H 8.125 0.030 1 724 68 68 ASP HA H 4.481 0.030 1 725 68 68 ASP HB2 H 2.592 0.030 2 726 68 68 ASP HB3 H 2.708 0.030 2 727 68 68 ASP C C 174.203 0.300 1 728 68 68 ASP CA C 58.346 0.300 1 729 68 68 ASP CB C 39.141 0.300 1 730 68 68 ASP N N 121.476 0.300 1 731 69 69 PRO HA H 4.640 0.030 1 732 69 69 PRO HB2 H 1.951 0.030 2 733 69 69 PRO HB3 H 2.286 0.030 2 734 69 69 PRO HD2 H 3.458 0.030 2 735 69 69 PRO HD3 H 3.686 0.030 2 736 69 69 PRO HG2 H 1.937 0.030 1 737 69 69 PRO HG3 H 1.937 0.030 1 738 69 69 PRO C C 176.994 0.300 1 739 69 69 PRO CA C 64.167 0.300 1 740 69 69 PRO CB C 31.697 0.300 1 741 69 69 PRO CD C 49.774 0.300 1 742 69 69 PRO CG C 27.441 0.300 1 743 70 70 ASP H H 7.610 0.030 1 744 70 70 ASP HA H 4.618 0.030 1 745 70 70 ASP HB2 H 2.783 0.030 2 746 70 70 ASP HB3 H 2.501 0.030 2 747 70 70 ASP C C 175.524 0.300 1 748 70 70 ASP CA C 54.583 0.300 1 749 70 70 ASP CB C 41.176 0.300 1 750 70 70 ASP N N 120.002 0.300 1 751 71 71 SER H H 8.659 0.030 1 752 71 71 SER HA H 4.915 0.030 1 753 71 71 SER HB2 H 3.939 0.030 2 754 71 71 SER HB3 H 4.191 0.030 2 755 71 71 SER C C 176.446 0.300 1 756 71 71 SER CA C 56.366 0.300 1 757 71 71 SER CB C 65.889 0.300 1 758 71 71 SER N N 114.808 0.300 1 759 72 72 LEU H H 8.498 0.030 1 760 72 72 LEU HA H 3.718 0.030 1 761 72 72 LEU HB2 H 1.249 0.030 2 762 72 72 LEU HB3 H 1.803 0.030 2 763 72 72 LEU HD1 H 0.809 0.030 1 764 72 72 LEU HD2 H 0.581 0.030 1 765 72 72 LEU HG H 1.728 0.030 1 766 72 72 LEU C C 179.249 0.300 1 767 72 72 LEU CA C 59.103 0.300 1 768 72 72 LEU CB C 40.380 0.300 1 769 72 72 LEU CD1 C 26.897 0.300 2 770 72 72 LEU CD2 C 23.081 0.300 2 771 72 72 LEU CG C 27.112 0.300 1 772 72 72 LEU N N 122.231 0.300 1 773 73 73 ALA H H 8.276 0.030 1 774 73 73 ALA HA H 4.141 0.030 1 775 73 73 ALA HB H 1.328 0.030 1 776 73 73 ALA C C 181.929 0.300 1 777 73 73 ALA CA C 55.117 0.300 1 778 73 73 ALA CB C 18.164 0.300 1 779 73 73 ALA N N 119.675 0.300 1 780 74 74 GLN H H 8.066 0.030 1 781 74 74 GLN HA H 4.058 0.030 1 782 74 74 GLN HB2 H 2.174 0.030 2 783 74 74 GLN HB3 H 2.392 0.030 2 784 74 74 GLN HE21 H 7.498 0.030 2 785 74 74 GLN HE22 H 6.804 0.030 2 786 74 74 GLN HG2 H 2.459 0.030 2 787 74 74 GLN HG3 H 2.575 0.030 2 788 74 74 GLN C C 178.141 0.300 1 789 74 74 GLN CA C 58.417 0.300 1 790 74 74 GLN CB C 28.702 0.300 1 791 74 74 GLN CG C 34.021 0.300 1 792 74 74 GLN N N 120.087 0.300 1 793 74 74 GLN NE2 N 111.423 0.300 1 794 75 75 CYS H H 7.761 0.030 1 795 75 75 CYS HA H 4.402 0.030 1 796 75 75 CYS HB2 H 3.105 0.030 2 797 75 75 CYS HB3 H 2.899 0.030 2 798 75 75 CYS C C 174.153 0.300 1 799 75 75 CYS CA C 60.729 0.300 1 800 75 75 CYS CB C 28.247 0.300 1 801 75 75 CYS N N 115.240 0.300 1 802 76 76 GLY H H 7.662 0.030 1 803 76 76 GLY HA2 H 4.315 0.030 2 804 76 76 GLY HA3 H 3.645 0.030 2 805 76 76 GLY C C 173.593 0.300 1 806 76 76 GLY CA C 45.129 0.300 1 807 76 76 GLY N N 105.747 0.300 1 808 77 77 VAL H H 7.491 0.030 1 809 77 77 VAL HA H 3.048 0.030 1 810 77 77 VAL HB H 1.536 0.030 1 811 77 77 VAL HG1 H 0.493 0.030 1 812 77 77 VAL HG2 H -0.121 0.030 1 813 77 77 VAL C C 173.642 0.300 1 814 77 77 VAL CA C 63.602 0.300 1 815 77 77 VAL CB C 30.268 0.300 1 816 77 77 VAL CG1 C 22.111 0.300 2 817 77 77 VAL CG2 C 19.899 0.300 2 818 77 77 VAL N N 120.504 0.300 1 819 78 78 ARG H H 6.081 0.030 1 820 78 78 ARG HA H 4.449 0.030 1 821 78 78 ARG HB2 H 1.585 0.030 2 822 78 78 ARG HB3 H 2.069 0.030 2 823 78 78 ARG HD2 H 3.198 0.030 2 824 78 78 ARG HD3 H 3.249 0.030 2 825 78 78 ARG HG2 H 1.605 0.030 1 826 78 78 ARG HG3 H 1.605 0.030 1 827 78 78 ARG C C 173.970 0.300 1 828 78 78 ARG CA C 53.377 0.300 1 829 78 78 ARG CB C 33.296 0.300 1 830 78 78 ARG CD C 43.231 0.300 1 831 78 78 ARG CG C 26.947 0.300 1 832 78 78 ARG N N 123.082 0.300 1 833 79 79 ASP H H 8.349 0.030 1 834 79 79 ASP HA H 4.393 0.030 1 835 79 79 ASP HB2 H 2.733 0.030 2 836 79 79 ASP HB3 H 2.637 0.030 2 837 79 79 ASP C C 177.156 0.300 1 838 79 79 ASP CA C 56.647 0.300 1 839 79 79 ASP CB C 42.548 0.300 1 840 79 79 ASP N N 116.743 0.300 1 841 80 80 GLY H H 9.420 0.030 1 842 80 80 GLY HA2 H 3.779 0.030 2 843 80 80 GLY HA3 H 4.230 0.030 2 844 80 80 GLY C C 174.963 0.300 1 845 80 80 GLY CA C 45.447 0.300 1 846 80 80 GLY N N 113.107 0.300 1 847 81 81 LEU H H 7.824 0.030 1 848 81 81 LEU HA H 4.768 0.030 1 849 81 81 LEU HB2 H 1.953 0.030 1 850 81 81 LEU HB3 H 1.953 0.030 1 851 81 81 LEU HD1 H 1.212 0.030 1 852 81 81 LEU HD2 H 0.980 0.030 1 853 81 81 LEU HG H 1.701 0.030 1 854 81 81 LEU C C 174.926 0.300 1 855 81 81 LEU CA C 54.515 0.300 1 856 81 81 LEU CB C 41.869 0.300 1 857 81 81 LEU CD1 C 27.339 0.300 2 858 81 81 LEU CD2 C 21.922 0.300 2 859 81 81 LEU CG C 26.885 0.300 1 860 81 81 LEU N N 119.995 0.300 1 861 82 82 THR H H 8.139 0.030 1 862 82 82 THR HA H 5.316 0.030 1 863 82 82 THR HB H 3.948 0.030 1 864 82 82 THR HG2 H 0.755 0.030 1 865 82 82 THR C C 173.929 0.300 1 866 82 82 THR CA C 61.975 0.300 1 867 82 82 THR CB C 71.282 0.300 1 868 82 82 THR CG2 C 21.601 0.300 1 869 82 82 THR N N 115.094 0.300 1 870 83 83 VAL H H 9.330 0.030 1 871 83 83 VAL HA H 4.595 0.030 1 872 83 83 VAL HB H 1.865 0.030 1 873 83 83 VAL HG1 H 0.860 0.030 1 874 83 83 VAL HG2 H 0.739 0.030 1 875 83 83 VAL C C 173.891 0.300 1 876 83 83 VAL CA C 60.440 0.300 1 877 83 83 VAL CB C 34.343 0.300 1 878 83 83 VAL CG1 C 22.722 0.300 2 879 83 83 VAL CG2 C 22.094 0.300 2 880 83 83 VAL N N 124.509 0.300 1 881 84 84 HIS H H 9.077 0.030 1 882 84 84 HIS HA H 5.022 0.030 1 883 84 84 HIS HB2 H 3.050 0.030 1 884 84 84 HIS HB3 H 3.050 0.030 1 885 84 84 HIS HD2 H 7.001 0.030 1 886 84 84 HIS HE1 H 7.692 0.030 1 887 84 84 HIS C C 173.766 0.300 1 888 84 84 HIS CA C 56.792 0.300 1 889 84 84 HIS CB C 32.221 0.300 1 890 84 84 HIS CD2 C 119.279 0.300 1 891 84 84 HIS CE1 C 138.170 0.300 1 892 84 84 HIS N N 125.529 0.300 1 893 85 85 LEU H H 8.479 0.030 1 894 85 85 LEU HA H 5.241 0.030 1 895 85 85 LEU HB2 H 1.292 0.030 2 896 85 85 LEU HB3 H 0.805 0.030 2 897 85 85 LEU HD1 H 0.692 0.030 1 898 85 85 LEU HD2 H -0.122 0.030 1 899 85 85 LEU HG H 0.980 0.030 1 900 85 85 LEU C C 175.461 0.300 1 901 85 85 LEU CA C 53.034 0.300 1 902 85 85 LEU CB C 44.958 0.300 1 903 85 85 LEU CD1 C 24.615 0.300 2 904 85 85 LEU CD2 C 25.296 0.300 2 905 85 85 LEU CG C 27.247 0.300 1 906 85 85 LEU N N 123.592 0.300 1 907 86 86 VAL H H 9.237 0.030 1 908 86 86 VAL HA H 4.164 0.030 1 909 86 86 VAL HB H 1.865 0.030 1 910 86 86 VAL HG1 H 0.879 0.030 1 911 86 86 VAL HG2 H 0.845 0.030 1 912 86 86 VAL C C 173.954 0.300 1 913 86 86 VAL CA C 61.524 0.300 1 914 86 86 VAL CB C 34.555 0.300 1 915 86 86 VAL CG1 C 21.437 0.300 2 916 86 86 VAL CG2 C 20.756 0.300 2 917 86 86 VAL N N 129.392 0.300 1 918 87 87 ILE H H 8.194 0.030 1 919 87 87 ILE HA H 4.535 0.030 1 920 87 87 ILE HB H 1.682 0.030 1 921 87 87 ILE HD1 H 0.743 0.030 1 922 87 87 ILE HG12 H 0.567 0.030 2 923 87 87 ILE HG13 H 1.391 0.030 2 924 87 87 ILE HG2 H 0.743 0.030 1 925 87 87 ILE C C 176.632 0.300 1 926 87 87 ILE CA C 60.350 0.300 1 927 87 87 ILE CB C 38.335 0.300 1 928 87 87 ILE CD1 C 13.376 0.300 1 929 87 87 ILE CG1 C 27.597 0.300 1 930 87 87 ILE CG2 C 17.735 0.300 1 931 87 87 ILE N N 125.530 0.300 1 932 88 88 LYS H H 9.417 0.030 1 933 88 88 LYS HA H 4.315 0.030 1 934 88 88 LYS HB2 H 1.774 0.030 2 935 88 88 LYS HB3 H 1.829 0.030 2 936 88 88 LYS HD2 H 1.633 0.030 1 937 88 88 LYS HD3 H 1.633 0.030 1 938 88 88 LYS HE2 H 2.855 0.030 2 939 88 88 LYS HE3 H 2.921 0.030 2 940 88 88 LYS HG2 H 1.380 0.030 2 941 88 88 LYS HG3 H 1.446 0.030 2 942 88 88 LYS C C 175.947 0.300 1 943 88 88 LYS CA C 56.412 0.300 1 944 88 88 LYS CB C 32.901 0.300 1 945 88 88 LYS CD C 29.332 0.300 1 946 88 88 LYS CE C 41.834 0.300 1 947 88 88 LYS CG C 24.842 0.300 1 948 88 88 LYS N N 129.667 0.300 1 949 89 89 ARG H H 8.342 0.030 1 950 89 89 ARG HA H 4.291 0.030 1 951 89 89 ARG HB2 H 1.781 0.030 2 952 89 89 ARG HB3 H 1.830 0.030 2 953 89 89 ARG HD2 H 3.220 0.030 1 954 89 89 ARG HD3 H 3.220 0.030 1 955 89 89 ARG HG2 H 1.605 0.030 2 956 89 89 ARG HG3 H 1.661 0.030 2 957 89 89 ARG C C 176.259 0.300 1 958 89 89 ARG CA C 56.144 0.300 1 959 89 89 ARG CB C 30.971 0.300 1 960 89 89 ARG CD C 43.458 0.300 1 961 89 89 ARG CG C 27.423 0.300 1 962 89 89 ARG N N 121.376 0.300 1 963 90 90 GLN H H 8.478 0.030 1 964 90 90 GLN HA H 4.266 0.030 1 965 90 90 GLN HB2 H 1.938 0.030 2 966 90 90 GLN HB3 H 2.037 0.030 2 967 90 90 GLN HE21 H 6.851 0.030 2 968 90 90 GLN HE22 H 7.563 0.030 2 969 90 90 GLN HG2 H 2.279 0.030 1 970 90 90 GLN HG3 H 2.279 0.030 1 971 90 90 GLN C C 175.474 0.300 1 972 90 90 GLN CA C 56.860 0.300 1 973 90 90 GLN CB C 30.097 0.300 1 974 90 90 GLN CG C 36.241 0.300 1 975 90 90 GLN N N 121.235 0.300 1 976 90 90 GLN NE2 N 112.611 0.300 1 977 91 91 HIS HA H 4.606 0.030 1 978 91 91 HIS HB2 H 3.063 0.030 1 979 91 91 HIS HB3 H 3.063 0.030 1 980 91 91 HIS HD2 H 6.990 0.030 1 981 91 91 HIS HE1 H 7.795 0.030 1 982 91 91 HIS CA C 56.489 0.300 1 983 91 91 HIS CB C 31.293 0.300 1 984 91 91 HIS CD2 C 119.970 0.300 1 985 91 91 HIS CE1 C 138.501 0.300 1 986 92 92 ARG HA H 4.425 0.030 1 987 92 92 ARG HB2 H 2.316 0.030 2 988 92 92 ARG HB3 H 1.951 0.030 2 989 92 92 ARG HD2 H 3.766 0.030 1 990 92 92 ARG HD3 H 3.766 0.030 1 991 92 92 ARG HG2 H 1.738 0.030 1 992 92 92 ARG HG3 H 1.738 0.030 1 993 92 92 ARG C C 176.720 0.300 1 994 92 92 ARG CA C 63.384 0.300 1 995 92 92 ARG CB C 32.206 0.300 1 996 92 92 ARG CD C 50.882 0.300 1 997 92 92 ARG CG C 27.441 0.300 1 998 93 93 ALA H H 8.474 0.030 1 999 93 93 ALA HA H 4.345 0.030 1 1000 93 93 ALA HB H 1.390 0.030 1 1001 93 93 ALA C C 177.754 0.300 1 1002 93 93 ALA CA C 52.679 0.300 1 1003 93 93 ALA CB C 19.313 0.300 1 1004 93 93 ALA N N 124.490 0.300 1 1005 94 94 MET H H 8.424 0.030 1 1006 94 94 MET HA H 4.510 0.030 1 1007 94 94 MET HB2 H 2.037 0.030 2 1008 94 94 MET HB3 H 2.129 0.030 2 1009 94 94 MET HE H 2.079 0.030 1 1010 94 94 MET HG2 H 2.524 0.030 2 1011 94 94 MET HG3 H 2.619 0.030 2 1012 94 94 MET C C 176.795 0.300 1 1013 94 94 MET CA C 55.526 0.300 1 1014 94 94 MET CB C 32.935 0.300 1 1015 94 94 MET CE C 16.914 0.300 1 1016 94 94 MET CG C 32.129 0.300 1 1017 94 94 MET N N 119.717 0.300 1 1018 95 95 GLY H H 8.448 0.030 1 1019 95 95 GLY HA2 H 3.974 0.030 1 1020 95 95 GLY HA3 H 3.974 0.030 1 1021 95 95 GLY C C 173.904 0.300 1 1022 95 95 GLY CA C 45.447 0.300 1 1023 95 95 GLY N N 109.862 0.300 1 1024 96 96 ASN H H 8.356 0.030 1 1025 96 96 ASN HA H 4.717 0.030 1 1026 96 96 ASN HB2 H 2.747 0.030 2 1027 96 96 ASN HB3 H 2.818 0.030 2 1028 96 96 ASN HD21 H 6.900 0.030 2 1029 96 96 ASN HD22 H 7.576 0.030 2 1030 96 96 ASN C C 175.193 0.300 1 1031 96 96 ASN CA C 53.197 0.300 1 1032 96 96 ASN CB C 38.913 0.300 1 1033 96 96 ASN N N 118.728 0.300 1 1034 96 96 ASN ND2 N 112.610 0.300 1 1035 97 97 GLU H H 8.531 0.030 1 1036 97 97 GLU HA H 4.266 0.030 1 1037 97 97 GLU HB2 H 1.938 0.030 2 1038 97 97 GLU HB3 H 2.054 0.030 2 1039 97 97 GLU HG2 H 2.266 0.030 1 1040 97 97 GLU HG3 H 2.266 0.030 1 1041 97 97 GLU C C 176.147 0.300 1 1042 97 97 GLU CA C 56.900 0.300 1 1043 97 97 GLU CB C 30.183 0.300 1 1044 97 97 GLU CG C 36.406 0.300 1 1045 97 97 GLU N N 120.898 0.300 1 1046 98 98 CYS H H 8.399 0.030 1 1047 98 98 CYS HA H 4.759 0.030 1 1048 98 98 CYS HB2 H 2.835 0.030 2 1049 98 98 CYS HB3 H 2.925 0.030 2 1050 98 98 CYS C C 172.733 0.300 1 1051 98 98 CYS CA C 56.575 0.300 1 1052 98 98 CYS CB C 27.564 0.300 1 1053 98 98 CYS N N 121.683 0.300 1 1054 99 99 PRO HA H 4.851 0.030 1 1055 99 99 PRO HB2 H 2.133 0.030 2 1056 99 99 PRO HB3 H 2.365 0.030 2 1057 99 99 PRO HD2 H 3.558 0.030 1 1058 99 99 PRO HD3 H 3.558 0.030 1 1059 99 99 PRO HG2 H 1.857 0.030 2 1060 99 99 PRO HG3 H 1.944 0.030 2 1061 99 99 PRO C C 175.848 0.300 1 1062 99 99 PRO CA C 63.123 0.300 1 1063 99 99 PRO CB C 34.574 0.300 1 1064 99 99 PRO CD C 50.224 0.300 1 1065 99 99 PRO CG C 24.785 0.300 1 1066 100 100 ALA H H 8.608 0.030 1 1067 100 100 ALA HA H 4.281 0.030 1 1068 100 100 ALA HB H 1.383 0.030 1 1069 100 100 ALA C C 177.879 0.300 1 1070 100 100 ALA CA C 52.517 0.300 1 1071 100 100 ALA CB C 19.313 0.300 1 1072 100 100 ALA N N 124.669 0.300 1 1073 101 101 SER H H 8.248 0.030 1 1074 101 101 SER C C 174.590 0.300 1 1075 101 101 SER CA C 58.255 0.300 1 1076 101 101 SER CB C 64.149 0.300 1 1077 101 101 SER N N 127.281 0.300 1 1078 102 102 GLY H H 8.194 0.030 1 1079 102 102 GLY C C 171.761 0.300 1 1080 102 102 GLY CA C 44.678 0.300 1 1081 102 102 GLY N N 110.510 0.300 1 1082 103 103 PRO C C 177.393 0.300 1 1083 103 103 PRO CA C 63.267 0.300 1 1084 103 103 PRO CB C 32.206 0.300 1 1085 104 104 SER H H 8.522 0.030 1 1086 104 104 SER C C 174.689 0.300 1 1087 104 104 SER CA C 58.453 0.300 1 1088 104 104 SER CB C 63.913 0.300 1 1089 104 104 SER N N 116.378 0.300 1 1090 105 105 SER H H 8.323 0.030 1 1091 105 105 SER C C 173.929 0.300 1 1092 105 105 SER CA C 58.373 0.300 1 1093 105 105 SER CB C 63.935 0.300 1 1094 105 105 SER N N 117.815 0.300 1 1095 106 106 GLY H H 8.045 0.030 1 1096 106 106 GLY C C 178.963 0.300 1 1097 106 106 GLY CA C 46.165 0.300 1 1098 106 106 GLY N N 116.862 0.300 1 stop_ save_