data_11144 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the DnaJ domain from human Williams-Beuren syndrome chromosome region 18 protein ; _BMRB_accession_number 11144 _BMRB_flat_file_name bmr11144.str _Entry_type original _Submission_date 2010-03-31 _Accession_date 2010-03-31 _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 Koshiba S. . . 3 Inoue M. . . 4 Kigawa T. . . 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" 500 "13C chemical shifts" 390 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-04-01 original author . stop_ _Original_release_date 2011-04-01 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the DnaJ domain from human Williams-Beuren syndrome chromosome region 18 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 Koshiba S. . . 3 Inoue M. . . 4 Kigawa T. . . 5 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 'Williams-Beuren syndrome chromosome region 18 protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DnaJ domain' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'DnaJ domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; GSSGSSGSQGDCSYSRTALY DLLGVPSTATQAQIKAAYYR QCFLYHPDRNSGSAEAAERF TRISQAYVVLGSATLRRKYD RGLLSDEDLRGPGSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 SER 9 GLN 10 GLY 11 ASP 12 CYS 13 SER 14 TYR 15 SER 16 ARG 17 THR 18 ALA 19 LEU 20 TYR 21 ASP 22 LEU 23 LEU 24 GLY 25 VAL 26 PRO 27 SER 28 THR 29 ALA 30 THR 31 GLN 32 ALA 33 GLN 34 ILE 35 LYS 36 ALA 37 ALA 38 TYR 39 TYR 40 ARG 41 GLN 42 CYS 43 PHE 44 LEU 45 TYR 46 HIS 47 PRO 48 ASP 49 ARG 50 ASN 51 SER 52 GLY 53 SER 54 ALA 55 GLU 56 ALA 57 ALA 58 GLU 59 ARG 60 PHE 61 THR 62 ARG 63 ILE 64 SER 65 GLN 66 ALA 67 TYR 68 VAL 69 VAL 70 LEU 71 GLY 72 SER 73 ALA 74 THR 75 LEU 76 ARG 77 ARG 78 LYS 79 TYR 80 ASP 81 ARG 82 GLY 83 LEU 84 LEU 85 SER 86 ASP 87 GLU 88 ASP 89 LEU 90 ARG 91 GLY 92 PRO 93 GLY 94 SER 95 GLY 96 PRO 97 SER 98 SER 99 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2YUA "Solution Structure Of The Dnaj Domain From Human Williams- Beuren Syndrome Chromosome Region 18 Protein" 100.00 99 100.00 100.00 2.14e-62 DBJ BAB71671 "unnamed protein product [Homo sapiens]" 90.91 226 97.78 97.78 6.43e-54 GB AAM62307 "Williams-Beuren syndrome critical region protein 18 [Homo sapiens]" 90.91 226 97.78 97.78 6.43e-54 GB AAS07471 "unknown [Homo sapiens]" 90.91 226 97.78 97.78 6.43e-54 GB EAW69658 "Williams Beuren syndrome chromosome region 18 [Homo sapiens]" 90.91 226 97.78 97.78 6.43e-54 REF NP_001181473 "dnaJ homolog subfamily C member 30 precursor [Macaca mulatta]" 90.91 226 97.78 97.78 6.43e-54 REF NP_115693 "dnaJ homolog subfamily C member 30 precursor [Homo sapiens]" 90.91 226 97.78 97.78 6.43e-54 REF XP_001145797 "PREDICTED: dnaJ homolog subfamily C member 30 [Pan troglodytes]" 90.91 226 97.78 97.78 5.58e-54 REF XP_002817906 "PREDICTED: dnaJ homolog subfamily C member 30 [Pongo abelii]" 90.91 226 97.78 97.78 6.79e-54 REF XP_003815619 "PREDICTED: dnaJ homolog subfamily C member 30 [Pan paniscus]" 90.91 226 97.78 97.78 5.58e-54 SP Q96LL9 "RecName: Full=DnaJ homolog subfamily C member 30; AltName: Full=Williams-Beuren syndrome chromosomal region 18 protein" 90.91 226 97.78 97.78 6.43e-54 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'cell free synthesis' . Escherichia coli . P050620-25 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.14mM Gal-binding lectin U-15N, {13C;} 20mM d-Tris-HCl(pH {7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 90% H2O, 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.14 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20060524 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 0.9825 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 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 296 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 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 'DnaJ domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 7 7 GLY HA2 H 4.006 0.030 1 2 7 7 GLY HA3 H 4.006 0.030 1 3 7 7 GLY C C 174.296 0.300 1 4 7 7 GLY CA C 45.377 0.300 1 5 8 8 SER H H 8.272 0.030 1 6 8 8 SER HA H 4.466 0.030 1 7 8 8 SER HB2 H 3.859 0.030 1 8 8 8 SER HB3 H 3.859 0.030 1 9 8 8 SER C C 174.741 0.300 1 10 8 8 SER CA C 58.367 0.300 1 11 8 8 SER CB C 63.853 0.300 1 12 8 8 SER N N 115.823 0.300 1 13 9 9 GLN H H 8.510 0.030 1 14 9 9 GLN HA H 4.341 0.030 1 15 9 9 GLN HB2 H 1.997 0.030 2 16 9 9 GLN HB3 H 2.142 0.030 2 17 9 9 GLN HE21 H 6.833 0.030 2 18 9 9 GLN HE22 H 7.510 0.030 2 19 9 9 GLN HG2 H 2.362 0.030 1 20 9 9 GLN HG3 H 2.362 0.030 1 21 9 9 GLN C C 176.421 0.300 1 22 9 9 GLN CA C 56.237 0.300 1 23 9 9 GLN CB C 29.297 0.300 1 24 9 9 GLN CG C 33.873 0.300 1 25 9 9 GLN N N 122.143 0.300 1 26 9 9 GLN NE2 N 112.576 0.300 1 27 10 10 GLY H H 8.364 0.030 1 28 10 10 GLY HA2 H 3.943 0.030 1 29 10 10 GLY HA3 H 3.943 0.030 1 30 10 10 GLY C C 173.789 0.300 1 31 10 10 GLY CA C 45.329 0.300 1 32 10 10 GLY N N 109.765 0.300 1 33 11 11 ASP H H 8.248 0.030 1 34 11 11 ASP HA H 4.614 0.030 1 35 11 11 ASP HB2 H 2.633 0.030 2 36 11 11 ASP HB3 H 2.700 0.030 2 37 11 11 ASP C C 176.143 0.300 1 38 11 11 ASP CA C 54.325 0.300 1 39 11 11 ASP CB C 41.300 0.300 1 40 11 11 ASP N N 120.545 0.300 1 41 12 12 CYS H H 8.357 0.030 1 42 12 12 CYS HA H 4.514 0.030 1 43 12 12 CYS HB2 H 2.872 0.030 1 44 12 12 CYS HB3 H 2.872 0.030 1 45 12 12 CYS C C 174.773 0.300 1 46 12 12 CYS CA C 58.438 0.300 1 47 12 12 CYS CB C 27.987 0.300 1 48 12 12 CYS N N 119.919 0.300 1 49 13 13 SER H H 8.611 0.030 1 50 13 13 SER HA H 4.387 0.030 1 51 13 13 SER HB2 H 3.893 0.030 2 52 13 13 SER HB3 H 3.822 0.030 2 53 13 13 SER C C 173.871 0.300 1 54 13 13 SER CA C 58.933 0.300 1 55 13 13 SER CB C 63.576 0.300 1 56 13 13 SER N N 119.365 0.300 1 57 14 14 TYR H H 7.656 0.030 1 58 14 14 TYR HA H 4.734 0.030 1 59 14 14 TYR HB2 H 3.099 0.030 2 60 14 14 TYR HB3 H 3.032 0.030 2 61 14 14 TYR HD1 H 7.041 0.030 1 62 14 14 TYR HD2 H 7.041 0.030 1 63 14 14 TYR HE1 H 6.705 0.030 1 64 14 14 TYR HE2 H 6.705 0.030 1 65 14 14 TYR C C 175.145 0.300 1 66 14 14 TYR CA C 56.809 0.300 1 67 14 14 TYR CB C 39.453 0.300 1 68 14 14 TYR CD1 C 133.606 0.300 1 69 14 14 TYR CD2 C 133.606 0.300 1 70 14 14 TYR CE1 C 118.442 0.300 1 71 14 14 TYR CE2 C 118.442 0.300 1 72 14 14 TYR N N 120.132 0.300 1 73 15 15 SER H H 8.579 0.030 1 74 15 15 SER HA H 4.573 0.030 1 75 15 15 SER HB2 H 3.892 0.030 2 76 15 15 SER HB3 H 4.109 0.030 2 77 15 15 SER C C 176.796 0.300 1 78 15 15 SER CA C 57.741 0.300 1 79 15 15 SER CB C 63.377 0.300 1 80 15 15 SER N N 114.889 0.300 1 81 16 16 ARG HA H 4.058 0.030 1 82 16 16 ARG HB2 H 1.769 0.030 2 83 16 16 ARG HB3 H 2.027 0.030 2 84 16 16 ARG HD2 H 3.114 0.030 1 85 16 16 ARG HD3 H 3.114 0.030 1 86 16 16 ARG HG2 H 1.606 0.030 2 87 16 16 ARG C C 174.945 0.300 1 88 16 16 ARG CA C 57.344 0.300 1 89 16 16 ARG CB C 29.925 0.300 1 90 16 16 ARG CD C 43.513 0.300 1 91 16 16 ARG CG C 27.525 0.300 1 92 17 17 THR H H 7.974 0.030 1 93 17 17 THR HA H 4.970 0.030 1 94 17 17 THR HB H 4.609 0.030 1 95 17 17 THR HG2 H 1.198 0.030 1 96 17 17 THR C C 176.789 0.300 1 97 17 17 THR CA C 61.762 0.300 1 98 17 17 THR CB C 69.534 0.300 1 99 17 17 THR CG2 C 21.945 0.300 1 100 17 17 THR N N 105.531 0.300 1 101 18 18 ALA H H 7.748 0.030 1 102 18 18 ALA HA H 4.193 0.030 1 103 18 18 ALA HB H 1.580 0.030 1 104 18 18 ALA C C 180.095 0.300 1 105 18 18 ALA CA C 55.980 0.300 1 106 18 18 ALA CB C 19.298 0.300 1 107 18 18 ALA N N 125.681 0.300 1 108 19 19 LEU H H 8.176 0.030 1 109 19 19 LEU HA H 3.894 0.030 1 110 19 19 LEU HB2 H 0.819 0.030 2 111 19 19 LEU HB3 H 0.938 0.030 2 112 19 19 LEU HD1 H -0.049 0.030 1 113 19 19 LEU HD2 H 0.455 0.030 1 114 19 19 LEU HG H 1.445 0.030 1 115 19 19 LEU C C 178.031 0.300 1 116 19 19 LEU CA C 58.229 0.300 1 117 19 19 LEU CB C 40.387 0.300 1 118 19 19 LEU CD1 C 24.710 0.300 2 119 19 19 LEU CD2 C 21.302 0.300 2 120 19 19 LEU CG C 26.429 0.300 1 121 19 19 LEU N N 113.910 0.300 1 122 20 20 TYR H H 6.707 0.030 1 123 20 20 TYR HA H 3.806 0.030 1 124 20 20 TYR HB2 H 2.901 0.030 2 125 20 20 TYR HB3 H 3.666 0.030 2 126 20 20 TYR HD1 H 7.052 0.030 1 127 20 20 TYR HD2 H 7.052 0.030 1 128 20 20 TYR HE1 H 6.865 0.030 1 129 20 20 TYR HE2 H 6.865 0.030 1 130 20 20 TYR C C 178.905 0.300 1 131 20 20 TYR CA C 61.790 0.300 1 132 20 20 TYR CB C 36.311 0.300 1 133 20 20 TYR CD1 C 133.266 0.300 1 134 20 20 TYR CD2 C 133.266 0.300 1 135 20 20 TYR CE1 C 120.802 0.300 1 136 20 20 TYR CE2 C 120.802 0.300 1 137 20 20 TYR N N 115.893 0.300 1 138 21 21 ASP H H 8.218 0.030 1 139 21 21 ASP HA H 4.394 0.030 1 140 21 21 ASP HB2 H 2.710 0.030 1 141 21 21 ASP HB3 H 2.710 0.030 1 142 21 21 ASP C C 179.365 0.300 1 143 21 21 ASP CA C 57.120 0.300 1 144 21 21 ASP CB C 40.006 0.300 1 145 21 21 ASP N N 119.277 0.300 1 146 22 22 LEU H H 7.721 0.030 1 147 22 22 LEU HA H 4.022 0.030 1 148 22 22 LEU HB2 H 1.839 0.030 2 149 22 22 LEU HB3 H 1.371 0.030 2 150 22 22 LEU HD1 H 0.792 0.030 1 151 22 22 LEU HD2 H 0.756 0.030 1 152 22 22 LEU HG H 1.623 0.030 1 153 22 22 LEU C C 177.958 0.300 1 154 22 22 LEU CA C 57.628 0.300 1 155 22 22 LEU CB C 42.359 0.300 1 156 22 22 LEU CD1 C 25.269 0.300 2 157 22 22 LEU CD2 C 24.618 0.300 2 158 22 22 LEU CG C 27.196 0.300 1 159 22 22 LEU N N 120.094 0.300 1 160 23 23 LEU H H 7.015 0.030 1 161 23 23 LEU HA H 4.250 0.030 1 162 23 23 LEU HB2 H 1.640 0.030 2 163 23 23 LEU HB3 H 1.763 0.030 2 164 23 23 LEU HD1 H 0.911 0.030 1 165 23 23 LEU HD2 H 0.885 0.030 1 166 23 23 LEU HG H 1.800 0.030 1 167 23 23 LEU C C 175.881 0.300 1 168 23 23 LEU CA C 55.081 0.300 1 169 23 23 LEU CB C 42.466 0.300 1 170 23 23 LEU CD1 C 23.957 0.300 2 171 23 23 LEU CD2 C 26.750 0.300 2 172 23 23 LEU CG C 27.237 0.300 1 173 23 23 LEU N N 114.488 0.300 1 174 24 24 GLY H H 8.064 0.030 1 175 24 24 GLY HA2 H 3.898 0.030 2 176 24 24 GLY HA3 H 3.989 0.030 2 177 24 24 GLY C C 174.861 0.300 1 178 24 24 GLY CA C 46.319 0.300 1 179 24 24 GLY N N 108.151 0.300 1 180 25 25 VAL H H 7.642 0.030 1 181 25 25 VAL HA H 4.949 0.030 1 182 25 25 VAL HB H 2.196 0.030 1 183 25 25 VAL HG1 H 0.818 0.030 1 184 25 25 VAL HG2 H 0.954 0.030 1 185 25 25 VAL C C 172.675 0.300 1 186 25 25 VAL CA C 56.791 0.300 1 187 25 25 VAL CB C 33.346 0.300 1 188 25 25 VAL CG1 C 22.780 0.300 2 189 25 25 VAL CG2 C 19.004 0.300 2 190 25 25 VAL N N 111.232 0.300 1 191 26 26 PRO HA H 4.585 0.030 1 192 26 26 PRO HB2 H 2.331 0.030 2 193 26 26 PRO HB3 H 1.826 0.030 2 194 26 26 PRO HD2 H 3.741 0.030 2 195 26 26 PRO HD3 H 3.602 0.030 2 196 26 26 PRO HG2 H 1.980 0.030 2 197 26 26 PRO HG3 H 1.808 0.030 2 198 26 26 PRO C C 177.231 0.300 1 199 26 26 PRO CA C 61.622 0.300 1 200 26 26 PRO CB C 32.901 0.300 1 201 26 26 PRO CD C 50.229 0.300 1 202 26 26 PRO CG C 27.278 0.300 1 203 27 27 SER H H 8.544 0.030 1 204 27 27 SER HA H 2.144 0.030 1 205 27 27 SER HB2 H 3.302 0.030 2 206 27 27 SER HB3 H 3.522 0.030 2 207 27 27 SER C C 174.689 0.300 1 208 27 27 SER CA C 59.856 0.300 1 209 27 27 SER CB C 62.730 0.300 1 210 27 27 SER N N 114.165 0.300 1 211 28 28 THR H H 6.702 0.030 1 212 28 28 THR HA H 4.141 0.030 1 213 28 28 THR HB H 4.558 0.030 1 214 28 28 THR HG2 H 1.083 0.030 1 215 28 28 THR C C 174.591 0.300 1 216 28 28 THR CA C 60.217 0.300 1 217 28 28 THR CB C 68.353 0.300 1 218 28 28 THR CG2 C 21.618 0.300 1 219 28 28 THR N N 106.959 0.300 1 220 29 29 ALA H H 7.477 0.030 1 221 29 29 ALA HA H 4.369 0.030 1 222 29 29 ALA HB H 1.539 0.030 1 223 29 29 ALA C C 178.147 0.300 1 224 29 29 ALA CA C 52.574 0.300 1 225 29 29 ALA CB C 19.908 0.300 1 226 29 29 ALA N N 123.874 0.300 1 227 30 30 THR H H 8.670 0.030 1 228 30 30 THR HA H 4.585 0.030 1 229 30 30 THR HB H 4.847 0.030 1 230 30 30 THR HG2 H 1.387 0.030 1 231 30 30 THR C C 175.825 0.300 1 232 30 30 THR CA C 60.576 0.300 1 233 30 30 THR CB C 71.073 0.300 1 234 30 30 THR CG2 C 21.832 0.300 1 235 30 30 THR N N 111.914 0.300 1 236 31 31 GLN H H 9.150 0.030 1 237 31 31 GLN HA H 4.120 0.030 1 238 31 31 GLN HB2 H 2.278 0.030 2 239 31 31 GLN HB3 H 2.177 0.030 2 240 31 31 GLN HE21 H 7.665 0.030 2 241 31 31 GLN HE22 H 7.633 0.030 2 242 31 31 GLN HG2 H 2.675 0.030 2 243 31 31 GLN HG3 H 2.495 0.030 2 244 31 31 GLN C C 178.981 0.300 1 245 31 31 GLN CA C 59.118 0.300 1 246 31 31 GLN CB C 27.766 0.300 1 247 31 31 GLN CG C 34.175 0.300 1 248 31 31 GLN N N 119.728 0.300 1 249 31 31 GLN NE2 N 110.989 0.300 1 250 32 32 ALA H H 8.655 0.030 1 251 32 32 ALA HA H 4.212 0.030 1 252 32 32 ALA HB H 1.478 0.030 1 253 32 32 ALA C C 181.155 0.300 1 254 32 32 ALA CA C 55.343 0.300 1 255 32 32 ALA CB C 18.257 0.300 1 256 32 32 ALA N N 121.720 0.300 1 257 33 33 GLN H H 7.844 0.030 1 258 33 33 GLN HA H 4.123 0.030 1 259 33 33 GLN HB2 H 1.948 0.030 2 260 33 33 GLN HB3 H 2.577 0.030 2 261 33 33 GLN HE21 H 6.916 0.030 2 262 33 33 GLN HE22 H 7.622 0.030 2 263 33 33 GLN HG2 H 2.524 0.030 1 264 33 33 GLN HG3 H 2.524 0.030 1 265 33 33 GLN C C 179.896 0.300 1 266 33 33 GLN CA C 58.664 0.300 1 267 33 33 GLN CB C 28.841 0.300 1 268 33 33 GLN CG C 34.663 0.300 1 269 33 33 GLN N N 119.306 0.300 1 270 33 33 GLN NE2 N 111.277 0.300 1 271 34 34 ILE H H 8.377 0.030 1 272 34 34 ILE HA H 3.593 0.030 1 273 34 34 ILE HB H 2.081 0.030 1 274 34 34 ILE HD1 H 0.843 0.030 1 275 34 34 ILE HG12 H 0.964 0.030 2 276 34 34 ILE HG13 H 1.803 0.030 2 277 34 34 ILE HG2 H 0.826 0.030 1 278 34 34 ILE C C 176.482 0.300 1 279 34 34 ILE CA C 66.055 0.300 1 280 34 34 ILE CB C 38.018 0.300 1 281 34 34 ILE CD1 C 13.441 0.300 1 282 34 34 ILE CG1 C 31.262 0.300 1 283 34 34 ILE CG2 C 17.026 0.300 1 284 34 34 ILE N N 123.229 0.300 1 285 35 35 LYS H H 8.263 0.030 1 286 35 35 LYS HA H 3.978 0.030 1 287 35 35 LYS HB2 H 1.993 0.030 2 288 35 35 LYS HB3 H 2.037 0.030 2 289 35 35 LYS HD2 H 1.824 0.030 1 290 35 35 LYS HD3 H 1.824 0.030 1 291 35 35 LYS HE2 H 3.072 0.030 1 292 35 35 LYS HE3 H 3.072 0.030 1 293 35 35 LYS HG2 H 1.502 0.030 2 294 35 35 LYS HG3 H 1.597 0.030 2 295 35 35 LYS C C 177.590 0.300 1 296 35 35 LYS CA C 60.474 0.300 1 297 35 35 LYS CB C 32.776 0.300 1 298 35 35 LYS CD C 29.928 0.300 1 299 35 35 LYS CE C 42.218 0.300 1 300 35 35 LYS CG C 25.156 0.300 1 301 35 35 LYS N N 120.427 0.300 1 302 36 36 ALA H H 7.929 0.030 1 303 36 36 ALA HA H 4.193 0.030 1 304 36 36 ALA HB H 1.522 0.030 1 305 36 36 ALA C C 180.739 0.300 1 306 36 36 ALA CA C 55.096 0.300 1 307 36 36 ALA CB C 18.081 0.300 1 308 36 36 ALA N N 118.861 0.300 1 309 37 37 ALA H H 8.052 0.030 1 310 37 37 ALA HA H 4.196 0.030 1 311 37 37 ALA HB H 1.680 0.030 1 312 37 37 ALA C C 179.810 0.300 1 313 37 37 ALA CA C 55.067 0.300 1 314 37 37 ALA CB C 19.232 0.300 1 315 37 37 ALA N N 121.637 0.300 1 316 38 38 TYR H H 8.452 0.030 1 317 38 38 TYR HA H 3.957 0.030 1 318 38 38 TYR HB2 H 2.566 0.030 2 319 38 38 TYR HB3 H 2.499 0.030 2 320 38 38 TYR HD1 H 6.064 0.030 1 321 38 38 TYR HD2 H 6.064 0.030 1 322 38 38 TYR HE1 H 6.187 0.030 1 323 38 38 TYR HE2 H 6.187 0.030 1 324 38 38 TYR C C 177.413 0.300 1 325 38 38 TYR CA C 61.318 0.300 1 326 38 38 TYR CB C 37.773 0.300 1 327 38 38 TYR CD1 C 132.494 0.300 1 328 38 38 TYR CD2 C 132.494 0.300 1 329 38 38 TYR CE1 C 117.738 0.300 1 330 38 38 TYR CE2 C 117.738 0.300 1 331 38 38 TYR N N 119.539 0.300 1 332 39 39 TYR H H 8.224 0.030 1 333 39 39 TYR HA H 3.841 0.030 1 334 39 39 TYR HB2 H 3.065 0.030 2 335 39 39 TYR HB3 H 2.985 0.030 2 336 39 39 TYR HD1 H 7.161 0.030 1 337 39 39 TYR HD2 H 7.161 0.030 1 338 39 39 TYR HE1 H 6.822 0.030 1 339 39 39 TYR HE2 H 6.822 0.030 1 340 39 39 TYR C C 179.060 0.300 1 341 39 39 TYR CA C 61.965 0.300 1 342 39 39 TYR CB C 36.971 0.300 1 343 39 39 TYR CD1 C 132.808 0.300 1 344 39 39 TYR CD2 C 132.808 0.300 1 345 39 39 TYR CE1 C 117.916 0.300 1 346 39 39 TYR CE2 C 117.916 0.300 1 347 39 39 TYR N N 118.708 0.300 1 348 40 40 ARG H H 8.029 0.030 1 349 40 40 ARG HA H 4.159 0.030 1 350 40 40 ARG HB2 H 2.074 0.030 1 351 40 40 ARG HB3 H 2.074 0.030 1 352 40 40 ARG HD2 H 3.266 0.030 1 353 40 40 ARG HD3 H 3.266 0.030 1 354 40 40 ARG HG2 H 1.614 0.030 2 355 40 40 ARG HG3 H 1.798 0.030 2 356 40 40 ARG C C 178.756 0.300 1 357 40 40 ARG CA C 59.621 0.300 1 358 40 40 ARG CB C 30.068 0.300 1 359 40 40 ARG CD C 43.516 0.300 1 360 40 40 ARG CG C 27.555 0.300 1 361 40 40 ARG N N 120.556 0.300 1 362 41 41 GLN H H 8.435 0.030 1 363 41 41 GLN HA H 4.308 0.030 1 364 41 41 GLN HB2 H 2.455 0.030 2 365 41 41 GLN HB3 H 2.112 0.030 2 366 41 41 GLN HE21 H 6.859 0.030 2 367 41 41 GLN HE22 H 7.161 0.030 2 368 41 41 GLN HG2 H 2.886 0.030 2 369 41 41 GLN HG3 H 2.475 0.030 2 370 41 41 GLN C C 178.747 0.300 1 371 41 41 GLN CA C 58.222 0.300 1 372 41 41 GLN CB C 28.399 0.300 1 373 41 41 GLN CG C 33.597 0.300 1 374 41 41 GLN N N 117.433 0.300 1 375 41 41 GLN NE2 N 111.838 0.300 1 376 42 42 CYS H H 8.531 0.030 1 377 42 42 CYS HA H 3.977 0.030 1 378 42 42 CYS HB2 H 2.776 0.030 2 379 42 42 CYS HB3 H 2.579 0.030 2 380 42 42 CYS C C 176.198 0.300 1 381 42 42 CYS CA C 64.032 0.300 1 382 42 42 CYS CB C 26.734 0.300 1 383 42 42 CYS N N 117.351 0.300 1 384 43 43 PHE H H 7.546 0.030 1 385 43 43 PHE HA H 4.166 0.030 1 386 43 43 PHE HB2 H 3.233 0.030 2 387 43 43 PHE HB3 H 3.149 0.030 2 388 43 43 PHE HD1 H 7.126 0.030 1 389 43 43 PHE HD2 H 7.126 0.030 1 390 43 43 PHE HE1 H 7.228 0.030 1 391 43 43 PHE HE2 H 7.228 0.030 1 392 43 43 PHE HZ H 7.193 0.030 1 393 43 43 PHE C C 177.714 0.300 1 394 43 43 PHE CA C 61.088 0.300 1 395 43 43 PHE CB C 38.943 0.300 1 396 43 43 PHE CD1 C 131.792 0.300 1 397 43 43 PHE CD2 C 131.792 0.300 1 398 43 43 PHE CE1 C 131.277 0.300 1 399 43 43 PHE CE2 C 131.277 0.300 1 400 43 43 PHE CZ C 129.867 0.300 1 401 43 43 PHE N N 117.954 0.300 1 402 44 44 LEU H H 7.682 0.030 1 403 44 44 LEU HA H 3.780 0.030 1 404 44 44 LEU HB2 H 1.618 0.030 2 405 44 44 LEU HB3 H 0.949 0.030 2 406 44 44 LEU HD1 H 0.855 0.030 1 407 44 44 LEU HD2 H 0.814 0.030 1 408 44 44 LEU HG H 1.619 0.030 1 409 44 44 LEU C C 178.930 0.300 1 410 44 44 LEU CA C 57.187 0.300 1 411 44 44 LEU CB C 42.611 0.300 1 412 44 44 LEU CD1 C 25.040 0.300 2 413 44 44 LEU CD2 C 22.914 0.300 2 414 44 44 LEU CG C 26.699 0.300 1 415 44 44 LEU N N 117.905 0.300 1 416 45 45 TYR H H 7.722 0.030 1 417 45 45 TYR HA H 4.430 0.030 1 418 45 45 TYR HB2 H 3.429 0.030 2 419 45 45 TYR HB3 H 2.524 0.030 2 420 45 45 TYR HD1 H 7.172 0.030 1 421 45 45 TYR HD2 H 7.172 0.030 1 422 45 45 TYR HE1 H 6.870 0.030 1 423 45 45 TYR HE2 H 6.870 0.030 1 424 45 45 TYR C C 173.476 0.300 1 425 45 45 TYR CA C 58.798 0.300 1 426 45 45 TYR CB C 38.208 0.300 1 427 45 45 TYR CD1 C 133.190 0.300 1 428 45 45 TYR CD2 C 133.190 0.300 1 429 45 45 TYR CE1 C 118.131 0.300 1 430 45 45 TYR CE2 C 118.131 0.300 1 431 45 45 TYR N N 114.554 0.300 1 432 46 46 HIS H H 7.279 0.030 1 433 46 46 HIS HA H 3.878 0.030 1 434 46 46 HIS HB2 H 3.408 0.030 2 435 46 46 HIS HB3 H 2.568 0.030 2 436 46 46 HIS HD2 H 6.953 0.030 1 437 46 46 HIS HE1 H 7.625 0.030 1 438 46 46 HIS C C 175.625 0.300 1 439 46 46 HIS CA C 56.913 0.300 1 440 46 46 HIS CB C 31.323 0.300 1 441 46 46 HIS CD2 C 118.320 0.300 1 442 46 46 HIS CE1 C 138.732 0.300 1 443 46 46 HIS N N 122.016 0.300 1 444 47 47 PRO HA H 4.098 0.030 1 445 47 47 PRO HB2 H 1.829 0.030 2 446 47 47 PRO HB3 H 2.105 0.030 2 447 47 47 PRO HD2 H 2.623 0.030 1 448 47 47 PRO HD3 H 2.623 0.030 1 449 47 47 PRO HG2 H 1.594 0.030 1 450 47 47 PRO HG3 H 1.594 0.030 1 451 47 47 PRO CA C 65.387 0.300 1 452 47 47 PRO CB C 31.606 0.300 1 453 47 47 PRO CD C 50.094 0.300 1 454 47 47 PRO CG C 27.143 0.300 1 455 48 48 ASP HA H 4.467 0.030 1 456 48 48 ASP HB2 H 2.637 0.030 1 457 48 48 ASP HB3 H 2.637 0.030 1 458 48 48 ASP C C 177.964 0.300 1 459 48 48 ASP CA C 56.410 0.300 1 460 48 48 ASP CB C 40.151 0.300 1 461 49 49 ARG H H 7.740 0.030 1 462 49 49 ARG HA H 4.408 0.030 1 463 49 49 ARG HB2 H 1.824 0.030 2 464 49 49 ARG HB3 H 1.520 0.030 2 465 49 49 ARG HD2 H 2.849 0.030 1 466 49 49 ARG HD3 H 2.849 0.030 1 467 49 49 ARG HG2 H 1.408 0.030 2 468 49 49 ARG HG3 H 1.353 0.030 2 469 49 49 ARG C C 175.802 0.300 1 470 49 49 ARG CA C 55.895 0.300 1 471 49 49 ARG CB C 31.095 0.300 1 472 49 49 ARG CD C 42.486 0.300 1 473 49 49 ARG CG C 27.333 0.300 1 474 49 49 ARG N N 116.989 0.300 1 475 50 50 ASN H H 7.604 0.030 1 476 50 50 ASN HA H 4.898 0.030 1 477 50 50 ASN HB2 H 2.341 0.030 2 478 50 50 ASN HB3 H 2.768 0.030 2 479 50 50 ASN HD21 H 6.958 0.030 2 480 50 50 ASN HD22 H 7.652 0.030 2 481 50 50 ASN C C 174.824 0.300 1 482 50 50 ASN CA C 53.160 0.300 1 483 50 50 ASN CB C 40.688 0.300 1 484 50 50 ASN N N 118.666 0.300 1 485 50 50 ASN ND2 N 115.293 0.300 1 486 51 51 SER H H 8.488 0.030 1 487 51 51 SER HA H 4.222 0.030 1 488 51 51 SER HB2 H 3.909 0.030 1 489 51 51 SER HB3 H 3.909 0.030 1 490 51 51 SER C C 175.611 0.300 1 491 51 51 SER CA C 59.540 0.300 1 492 51 51 SER CB C 62.817 0.300 1 493 51 51 SER N N 115.926 0.300 1 494 52 52 GLY H H 8.797 0.030 1 495 52 52 GLY HA2 H 3.812 0.030 2 496 52 52 GLY HA3 H 4.003 0.030 2 497 52 52 GLY C C 174.454 0.300 1 498 52 52 GLY CA C 45.744 0.300 1 499 52 52 GLY N N 110.766 0.300 1 500 53 53 SER H H 7.628 0.030 1 501 53 53 SER HA H 4.559 0.030 1 502 53 53 SER HB2 H 3.967 0.030 2 503 53 53 SER HB3 H 4.120 0.030 2 504 53 53 SER C C 175.750 0.300 1 505 53 53 SER CA C 57.187 0.300 1 506 53 53 SER CB C 63.719 0.300 1 507 53 53 SER N N 113.854 0.300 1 508 54 54 ALA H H 9.142 0.030 1 509 54 54 ALA HA H 4.237 0.030 1 510 54 54 ALA HB H 1.485 0.030 1 511 54 54 ALA C C 180.310 0.300 1 512 54 54 ALA CA C 54.902 0.300 1 513 54 54 ALA CB C 18.144 0.300 1 514 54 54 ALA N N 132.433 0.300 1 515 55 55 GLU H H 8.714 0.030 1 516 55 55 GLU HA H 4.112 0.030 1 517 55 55 GLU HB2 H 1.954 0.030 2 518 55 55 GLU HB3 H 2.061 0.030 2 519 55 55 GLU HG2 H 2.321 0.030 1 520 55 55 GLU HG3 H 2.321 0.030 1 521 55 55 GLU C C 179.164 0.300 1 522 55 55 GLU CA C 59.479 0.300 1 523 55 55 GLU CB C 29.304 0.300 1 524 55 55 GLU CG C 36.607 0.300 1 525 55 55 GLU N N 119.159 0.300 1 526 56 56 ALA H H 8.019 0.030 1 527 56 56 ALA HA H 4.176 0.030 1 528 56 56 ALA HB H 1.565 0.030 1 529 56 56 ALA C C 178.845 0.300 1 530 56 56 ALA CA C 55.157 0.300 1 531 56 56 ALA CB C 18.039 0.300 1 532 56 56 ALA N N 123.050 0.300 1 533 57 57 ALA H H 7.738 0.030 1 534 57 57 ALA HA H 4.232 0.030 1 535 57 57 ALA HB H 1.514 0.030 1 536 57 57 ALA C C 180.592 0.300 1 537 57 57 ALA CA C 55.143 0.300 1 538 57 57 ALA CB C 17.958 0.300 1 539 57 57 ALA N N 120.236 0.300 1 540 58 58 GLU H H 8.101 0.030 1 541 58 58 GLU HA H 4.101 0.030 1 542 58 58 GLU HB2 H 2.107 0.030 1 543 58 58 GLU HB3 H 2.107 0.030 1 544 58 58 GLU HG2 H 2.369 0.030 2 545 58 58 GLU HG3 H 2.251 0.030 2 546 58 58 GLU C C 178.909 0.300 1 547 58 58 GLU CA C 59.344 0.300 1 548 58 58 GLU CB C 29.100 0.300 1 549 58 58 GLU CG C 36.010 0.300 1 550 58 58 GLU N N 119.902 0.300 1 551 59 59 ARG H H 7.891 0.030 1 552 59 59 ARG HA H 3.835 0.030 1 553 59 59 ARG HB2 H 1.697 0.030 2 554 59 59 ARG HB3 H 1.580 0.030 2 555 59 59 ARG HD2 H 2.613 0.030 2 556 59 59 ARG HD3 H 2.854 0.030 2 557 59 59 ARG HG2 H 1.094 0.030 2 558 59 59 ARG HG3 H 1.362 0.030 2 559 59 59 ARG C C 178.298 0.300 1 560 59 59 ARG CA C 59.360 0.300 1 561 59 59 ARG CB C 29.507 0.300 1 562 59 59 ARG CD C 42.840 0.300 1 563 59 59 ARG CG C 27.249 0.300 1 564 59 59 ARG N N 120.319 0.300 1 565 60 60 PHE H H 8.867 0.030 1 566 60 60 PHE HA H 3.975 0.030 1 567 60 60 PHE HB2 H 3.226 0.030 2 568 60 60 PHE HB3 H 3.109 0.030 2 569 60 60 PHE HD1 H 7.035 0.030 1 570 60 60 PHE HD2 H 7.035 0.030 1 571 60 60 PHE HE1 H 7.301 0.030 1 572 60 60 PHE HE2 H 7.301 0.030 1 573 60 60 PHE HZ H 7.291 0.030 1 574 60 60 PHE C C 178.534 0.300 1 575 60 60 PHE CA C 62.289 0.300 1 576 60 60 PHE CB C 38.901 0.300 1 577 60 60 PHE CD1 C 131.460 0.300 1 578 60 60 PHE CD2 C 131.460 0.300 1 579 60 60 PHE CE1 C 131.453 0.300 1 580 60 60 PHE CE2 C 131.453 0.300 1 581 60 60 PHE CZ C 130.219 0.300 1 582 60 60 PHE N N 119.740 0.300 1 583 61 61 THR H H 8.275 0.030 1 584 61 61 THR HA H 3.870 0.030 1 585 61 61 THR HB H 4.367 0.030 1 586 61 61 THR HG2 H 1.240 0.030 1 587 61 61 THR C C 176.450 0.300 1 588 61 61 THR CA C 67.005 0.300 1 589 61 61 THR CB C 68.615 0.300 1 590 61 61 THR CG2 C 21.846 0.300 1 591 61 61 THR N N 117.840 0.300 1 592 62 62 ARG H H 7.774 0.030 1 593 62 62 ARG HA H 4.030 0.030 1 594 62 62 ARG HB2 H 1.817 0.030 2 595 62 62 ARG HB3 H 1.952 0.030 2 596 62 62 ARG HD2 H 3.138 0.030 1 597 62 62 ARG HD3 H 3.138 0.030 1 598 62 62 ARG HG2 H 1.625 0.030 2 599 62 62 ARG HG3 H 1.863 0.030 2 600 62 62 ARG C C 179.550 0.300 1 601 62 62 ARG CA C 59.642 0.300 1 602 62 62 ARG CB C 30.058 0.300 1 603 62 62 ARG CD C 43.599 0.300 1 604 62 62 ARG CG C 27.855 0.300 1 605 62 62 ARG N N 121.614 0.300 1 606 63 63 ILE H H 8.576 0.030 1 607 63 63 ILE HA H 3.481 0.030 1 608 63 63 ILE HB H 1.778 0.030 1 609 63 63 ILE HD1 H 0.786 0.030 1 610 63 63 ILE HG12 H 1.017 0.030 2 611 63 63 ILE HG13 H 1.665 0.030 2 612 63 63 ILE HG2 H 0.871 0.030 1 613 63 63 ILE C C 177.236 0.300 1 614 63 63 ILE CA C 65.472 0.300 1 615 63 63 ILE CB C 38.136 0.300 1 616 63 63 ILE CD1 C 15.556 0.300 1 617 63 63 ILE CG1 C 29.463 0.300 1 618 63 63 ILE CG2 C 18.228 0.300 1 619 63 63 ILE N N 121.259 0.300 1 620 64 64 SER H H 7.939 0.030 1 621 64 64 SER HA H 4.103 0.030 1 622 64 64 SER HB2 H 3.798 0.030 2 623 64 64 SER HB3 H 3.942 0.030 2 624 64 64 SER C C 176.459 0.300 1 625 64 64 SER CA C 62.515 0.300 1 626 64 64 SER CB C 62.467 0.300 1 627 64 64 SER N N 115.752 0.300 1 628 65 65 GLN H H 7.892 0.030 1 629 65 65 GLN HA H 3.934 0.030 1 630 65 65 GLN HB2 H 1.922 0.030 2 631 65 65 GLN HB3 H 2.088 0.030 2 632 65 65 GLN HE21 H 6.733 0.030 2 633 65 65 GLN HE22 H 7.277 0.030 2 634 65 65 GLN HG2 H 2.261 0.030 2 635 65 65 GLN HG3 H 2.444 0.030 2 636 65 65 GLN C C 177.884 0.300 1 637 65 65 GLN CA C 58.482 0.300 1 638 65 65 GLN CB C 28.174 0.300 1 639 65 65 GLN CG C 33.851 0.300 1 640 65 65 GLN N N 120.988 0.300 1 641 65 65 GLN NE2 N 110.855 0.300 1 642 66 66 ALA H H 8.009 0.030 1 643 66 66 ALA HA H 3.784 0.030 1 644 66 66 ALA HB H 1.412 0.030 1 645 66 66 ALA C C 178.728 0.300 1 646 66 66 ALA CA C 54.863 0.300 1 647 66 66 ALA CB C 18.470 0.300 1 648 66 66 ALA N N 120.520 0.300 1 649 67 67 TYR H H 7.884 0.030 1 650 67 67 TYR HA H 3.817 0.030 1 651 67 67 TYR HB2 H 2.470 0.030 2 652 67 67 TYR HB3 H 2.347 0.030 2 653 67 67 TYR HD1 H 6.255 0.030 1 654 67 67 TYR HD2 H 6.255 0.030 1 655 67 67 TYR HE1 H 6.396 0.030 1 656 67 67 TYR HE2 H 6.396 0.030 1 657 67 67 TYR C C 177.587 0.300 1 658 67 67 TYR CA C 60.356 0.300 1 659 67 67 TYR CB C 39.120 0.300 1 660 67 67 TYR CD1 C 132.063 0.300 1 661 67 67 TYR CD2 C 132.063 0.300 1 662 67 67 TYR CE1 C 117.242 0.300 1 663 67 67 TYR CE2 C 117.242 0.300 1 664 67 67 TYR N N 116.633 0.300 1 665 68 68 VAL H H 7.633 0.030 1 666 68 68 VAL HA H 3.115 0.030 1 667 68 68 VAL HB H 2.098 0.030 1 668 68 68 VAL HG1 H 0.724 0.030 1 669 68 68 VAL HG2 H 0.944 0.030 1 670 68 68 VAL C C 176.607 0.300 1 671 68 68 VAL CA C 66.472 0.300 1 672 68 68 VAL CB C 31.230 0.300 1 673 68 68 VAL CG1 C 20.869 0.300 2 674 68 68 VAL CG2 C 22.992 0.300 2 675 68 68 VAL N N 121.897 0.300 1 676 69 69 VAL H H 6.596 0.030 1 677 69 69 VAL HA H 3.522 0.030 1 678 69 69 VAL HB H 1.536 0.030 1 679 69 69 VAL HG1 H 0.323 0.030 1 680 69 69 VAL HG2 H 0.731 0.030 1 681 69 69 VAL C C 175.952 0.300 1 682 69 69 VAL CA C 64.736 0.300 1 683 69 69 VAL CB C 32.373 0.300 1 684 69 69 VAL CG1 C 21.865 0.300 2 685 69 69 VAL CG2 C 22.686 0.300 2 686 69 69 VAL N N 114.549 0.300 1 687 70 70 LEU H H 8.201 0.030 1 688 70 70 LEU HA H 3.629 0.030 1 689 70 70 LEU HB2 H 1.375 0.030 2 690 70 70 LEU HB3 H 1.144 0.030 2 691 70 70 LEU HD1 H 0.092 0.030 1 692 70 70 LEU HD2 H 0.161 0.030 1 693 70 70 LEU HG H 1.334 0.030 1 694 70 70 LEU C C 177.495 0.300 1 695 70 70 LEU CA C 56.468 0.300 1 696 70 70 LEU CB C 42.246 0.300 1 697 70 70 LEU CD1 C 25.504 0.300 2 698 70 70 LEU CD2 C 22.689 0.300 2 699 70 70 LEU CG C 25.649 0.300 1 700 70 70 LEU N N 111.434 0.300 1 701 71 71 GLY H H 8.000 0.030 1 702 71 71 GLY HA2 H 2.762 0.030 2 703 71 71 GLY HA3 H 3.846 0.030 2 704 71 71 GLY C C 173.390 0.300 1 705 71 71 GLY CA C 44.601 0.300 1 706 71 71 GLY N N 102.849 0.300 1 707 72 72 SER H H 6.812 0.030 1 708 72 72 SER HA H 4.658 0.030 1 709 72 72 SER HB2 H 3.905 0.030 1 710 72 72 SER HB3 H 3.905 0.030 1 711 72 72 SER C C 174.262 0.300 1 712 72 72 SER CA C 54.287 0.300 1 713 72 72 SER CB C 63.564 0.300 1 714 72 72 SER N N 115.270 0.300 1 715 73 73 ALA H H 9.023 0.030 1 716 73 73 ALA HA H 3.980 0.030 1 717 73 73 ALA HB H 1.452 0.030 1 718 73 73 ALA C C 180.506 0.300 1 719 73 73 ALA CA C 55.830 0.300 1 720 73 73 ALA CB C 18.243 0.300 1 721 73 73 ALA N N 131.060 0.300 1 722 74 74 THR H H 7.967 0.030 1 723 74 74 THR HA H 3.998 0.030 1 724 74 74 THR HB H 3.965 0.030 1 725 74 74 THR HG2 H 1.202 0.030 1 726 74 74 THR C C 177.180 0.300 1 727 74 74 THR CA C 65.346 0.300 1 728 74 74 THR CB C 68.734 0.300 1 729 74 74 THR CG2 C 21.990 0.300 1 730 74 74 THR N N 110.548 0.300 1 731 75 75 LEU H H 7.976 0.030 1 732 75 75 LEU HA H 4.034 0.030 1 733 75 75 LEU HB2 H 2.397 0.030 2 734 75 75 LEU HB3 H 1.276 0.030 2 735 75 75 LEU HD1 H 0.878 0.030 1 736 75 75 LEU HD2 H 0.730 0.030 1 737 75 75 LEU HG H 1.701 0.030 1 738 75 75 LEU C C 178.409 0.300 1 739 75 75 LEU CA C 57.733 0.300 1 740 75 75 LEU CB C 41.462 0.300 1 741 75 75 LEU CD1 C 25.619 0.300 2 742 75 75 LEU CD2 C 22.914 0.300 2 743 75 75 LEU CG C 26.998 0.300 1 744 75 75 LEU N N 123.308 0.300 1 745 76 76 ARG H H 9.160 0.030 1 746 76 76 ARG HA H 3.621 0.030 1 747 76 76 ARG HB2 H 2.327 0.030 2 748 76 76 ARG HB3 H 1.745 0.030 2 749 76 76 ARG HD2 H 3.184 0.030 2 750 76 76 ARG HD3 H 3.493 0.030 2 751 76 76 ARG HE H 8.127 0.030 1 752 76 76 ARG HG2 H 1.763 0.030 2 753 76 76 ARG HG3 H 1.813 0.030 2 754 76 76 ARG C C 177.962 0.300 1 755 76 76 ARG CA C 60.523 0.300 1 756 76 76 ARG CB C 29.883 0.300 1 757 76 76 ARG CD C 44.303 0.300 1 758 76 76 ARG CG C 26.933 0.300 1 759 76 76 ARG N N 122.760 0.300 1 760 76 76 ARG NE N 87.573 0.300 1 761 77 77 ARG H H 7.317 0.030 1 762 77 77 ARG HA H 4.203 0.030 1 763 77 77 ARG HB2 H 1.937 0.030 1 764 77 77 ARG HB3 H 1.937 0.030 1 765 77 77 ARG HD2 H 3.247 0.030 2 766 77 77 ARG HD3 H 3.137 0.030 2 767 77 77 ARG HG2 H 1.632 0.030 2 768 77 77 ARG HG3 H 1.770 0.030 2 769 77 77 ARG C C 178.640 0.300 1 770 77 77 ARG CA C 59.239 0.300 1 771 77 77 ARG CB C 29.833 0.300 1 772 77 77 ARG CD C 43.434 0.300 1 773 77 77 ARG CG C 27.471 0.300 1 774 77 77 ARG N N 116.755 0.300 1 775 78 78 LYS H H 7.338 0.030 1 776 78 78 LYS HA H 3.868 0.030 1 777 78 78 LYS HB2 H 1.997 0.030 2 778 78 78 LYS HB3 H 1.566 0.030 2 779 78 78 LYS HD2 H 1.582 0.030 1 780 78 78 LYS HD3 H 1.582 0.030 1 781 78 78 LYS HE2 H 2.850 0.030 2 782 78 78 LYS HE3 H 2.931 0.030 2 783 78 78 LYS HG2 H 1.225 0.030 2 784 78 78 LYS HG3 H 1.740 0.030 2 785 78 78 LYS C C 178.738 0.300 1 786 78 78 LYS CA C 60.765 0.300 1 787 78 78 LYS CB C 33.180 0.300 1 788 78 78 LYS CD C 29.998 0.300 1 789 78 78 LYS CE C 41.876 0.300 1 790 78 78 LYS CG C 26.558 0.300 1 791 78 78 LYS N N 117.338 0.300 1 792 79 79 TYR H H 8.955 0.030 1 793 79 79 TYR HA H 4.367 0.030 1 794 79 79 TYR HB2 H 3.280 0.030 2 795 79 79 TYR HB3 H 2.945 0.030 2 796 79 79 TYR HD1 H 7.042 0.030 1 797 79 79 TYR HD2 H 7.042 0.030 1 798 79 79 TYR HE1 H 6.706 0.030 1 799 79 79 TYR HE2 H 6.706 0.030 1 800 79 79 TYR C C 179.740 0.300 1 801 79 79 TYR CA C 60.898 0.300 1 802 79 79 TYR CB C 38.229 0.300 1 803 79 79 TYR CD1 C 133.253 0.300 1 804 79 79 TYR CD2 C 133.253 0.300 1 805 79 79 TYR CE1 C 118.436 0.300 1 806 79 79 TYR CE2 C 118.436 0.300 1 807 79 79 TYR N N 120.812 0.300 1 808 80 80 ASP H H 9.153 0.030 1 809 80 80 ASP HA H 4.440 0.030 1 810 80 80 ASP HB2 H 2.761 0.030 2 811 80 80 ASP HB3 H 2.885 0.030 2 812 80 80 ASP C C 178.251 0.300 1 813 80 80 ASP CA C 57.033 0.300 1 814 80 80 ASP CB C 40.485 0.300 1 815 80 80 ASP N N 121.199 0.300 1 816 81 81 ARG H H 7.772 0.030 1 817 81 81 ARG HA H 4.345 0.030 1 818 81 81 ARG HB2 H 2.112 0.030 2 819 81 81 ARG HB3 H 1.723 0.030 2 820 81 81 ARG HD2 H 3.125 0.030 1 821 81 81 ARG HD3 H 3.125 0.030 1 822 81 81 ARG HG2 H 1.932 0.030 2 823 81 81 ARG HG3 H 1.710 0.030 2 824 81 81 ARG C C 176.368 0.300 1 825 81 81 ARG CA C 56.200 0.300 1 826 81 81 ARG CB C 31.223 0.300 1 827 81 81 ARG CD C 43.434 0.300 1 828 81 81 ARG CG C 27.690 0.300 1 829 81 81 ARG N N 116.066 0.300 1 830 82 82 GLY H H 7.829 0.030 1 831 82 82 GLY HA2 H 3.883 0.030 2 832 82 82 GLY HA3 H 4.055 0.030 2 833 82 82 GLY C C 175.275 0.300 1 834 82 82 GLY CA C 46.576 0.300 1 835 82 82 GLY N N 107.984 0.300 1 836 83 83 LEU H H 8.171 0.030 1 837 83 83 LEU HA H 4.506 0.030 1 838 83 83 LEU HB2 H 1.754 0.030 2 839 83 83 LEU HB3 H 1.460 0.030 2 840 83 83 LEU HD1 H 0.889 0.030 1 841 83 83 LEU HD2 H 0.822 0.030 1 842 83 83 LEU HG H 1.438 0.030 1 843 83 83 LEU C C 176.832 0.300 1 844 83 83 LEU CA C 54.094 0.300 1 845 83 83 LEU CB C 43.857 0.300 1 846 83 83 LEU CD1 C 25.465 0.300 2 847 83 83 LEU CD2 C 22.143 0.300 2 848 83 83 LEU CG C 26.437 0.300 1 849 83 83 LEU N N 117.648 0.300 1 850 84 84 LEU H H 7.692 0.030 1 851 84 84 LEU HA H 4.260 0.030 1 852 84 84 LEU HB2 H 1.778 0.030 2 853 84 84 LEU HB3 H 1.261 0.030 2 854 84 84 LEU HD1 H 0.982 0.030 1 855 84 84 LEU HD2 H 0.805 0.030 1 856 84 84 LEU HG H 1.706 0.030 1 857 84 84 LEU C C 175.774 0.300 1 858 84 84 LEU CA C 55.628 0.300 1 859 84 84 LEU CB C 43.149 0.300 1 860 84 84 LEU CD1 C 25.917 0.300 2 861 84 84 LEU CD2 C 26.656 0.300 2 862 84 84 LEU CG C 26.643 0.300 1 863 84 84 LEU N N 122.633 0.300 1 864 85 85 SER H H 9.291 0.030 1 865 85 85 SER HA H 4.735 0.030 1 866 85 85 SER HB2 H 3.872 0.030 2 867 85 85 SER HB3 H 4.152 0.030 2 868 85 85 SER C C 175.010 0.300 1 869 85 85 SER CA C 56.837 0.300 1 870 85 85 SER CB C 66.132 0.300 1 871 85 85 SER N N 122.996 0.300 1 872 86 86 ASP H H 8.802 0.030 1 873 86 86 ASP HA H 4.303 0.030 1 874 86 86 ASP HB2 H 2.600 0.030 1 875 86 86 ASP HB3 H 2.600 0.030 1 876 86 86 ASP C C 178.701 0.300 1 877 86 86 ASP CA C 57.512 0.300 1 878 86 86 ASP CB C 40.491 0.300 1 879 86 86 ASP N N 121.912 0.300 1 880 87 87 GLU H H 8.451 0.030 1 881 87 87 GLU HA H 3.924 0.030 1 882 87 87 GLU HB2 H 1.917 0.030 1 883 87 87 GLU HB3 H 1.917 0.030 1 884 87 87 GLU HG2 H 2.245 0.030 1 885 87 87 GLU HG3 H 2.245 0.030 1 886 87 87 GLU C C 178.429 0.300 1 887 87 87 GLU CA C 59.066 0.300 1 888 87 87 GLU CB C 29.167 0.300 1 889 87 87 GLU CG C 36.445 0.300 1 890 87 87 GLU N N 118.561 0.300 1 891 88 88 ASP H H 7.736 0.030 1 892 88 88 ASP HA H 4.348 0.030 1 893 88 88 ASP HB2 H 2.525 0.030 2 894 88 88 ASP HB3 H 2.846 0.030 2 895 88 88 ASP C C 176.762 0.300 1 896 88 88 ASP CA C 56.519 0.300 1 897 88 88 ASP CB C 41.656 0.300 1 898 88 88 ASP N N 118.585 0.300 1 899 89 89 LEU H H 7.325 0.030 1 900 89 89 LEU HA H 4.067 0.030 1 901 89 89 LEU HB2 H 1.599 0.030 1 902 89 89 LEU HB3 H 1.599 0.030 1 903 89 89 LEU HD1 H 0.742 0.030 1 904 89 89 LEU HD2 H 0.677 0.030 1 905 89 89 LEU HG H 1.512 0.030 1 906 89 89 LEU C C 177.166 0.300 1 907 89 89 LEU CA C 55.615 0.300 1 908 89 89 LEU CB C 42.130 0.300 1 909 89 89 LEU CD1 C 25.052 0.300 2 910 89 89 LEU CD2 C 23.841 0.300 2 911 89 89 LEU CG C 27.084 0.300 1 912 89 89 LEU N N 117.334 0.300 1 913 90 90 ARG H H 7.543 0.030 1 914 90 90 ARG HA H 4.251 0.030 1 915 90 90 ARG HB2 H 1.840 0.030 2 916 90 90 ARG HB3 H 1.765 0.030 2 917 90 90 ARG HD2 H 3.143 0.030 2 918 90 90 ARG HG2 H 1.647 0.030 2 919 90 90 ARG HG3 H 1.569 0.030 2 920 90 90 ARG C C 176.794 0.300 1 921 90 90 ARG CA C 56.576 0.300 1 922 90 90 ARG CB C 31.026 0.300 1 923 90 90 ARG CD C 43.516 0.300 1 924 90 90 ARG CG C 27.196 0.300 1 925 90 90 ARG N N 117.516 0.300 1 926 91 91 GLY H H 7.904 0.030 1 927 91 91 GLY HA2 H 4.061 0.030 1 928 91 91 GLY HA3 H 4.061 0.030 1 929 91 91 GLY C C 171.999 0.300 1 930 91 91 GLY CA C 44.695 0.300 1 931 91 91 GLY N N 108.523 0.300 1 932 92 92 PRO HA H 4.411 0.030 1 933 92 92 PRO HB2 H 1.951 0.030 2 934 92 92 PRO HB3 H 2.232 0.030 2 935 92 92 PRO HD2 H 3.602 0.030 1 936 92 92 PRO HD3 H 3.602 0.030 1 937 92 92 PRO HG2 H 1.987 0.030 1 938 92 92 PRO HG3 H 1.987 0.030 1 939 92 92 PRO C C 177.782 0.300 1 940 92 92 PRO CA C 63.568 0.300 1 941 92 92 PRO CB C 32.077 0.300 1 942 92 92 PRO CD C 49.863 0.300 1 943 92 92 PRO CG C 27.130 0.300 1 944 93 93 GLY H H 8.548 0.030 1 945 93 93 GLY HA2 H 3.953 0.030 1 946 93 93 GLY HA3 H 3.953 0.030 1 947 93 93 GLY C C 174.186 0.300 1 948 93 93 GLY CA C 45.315 0.300 1 949 93 93 GLY N N 109.649 0.300 1 950 94 94 SER H H 8.158 0.030 1 951 94 94 SER C C 174.538 0.300 1 952 94 94 SER CA C 58.436 0.300 1 953 94 94 SER CB C 64.041 0.300 1 954 94 94 SER N N 115.289 0.300 1 955 96 96 PRO HA H 4.452 0.030 1 956 96 96 PRO HB2 H 1.953 0.030 2 957 96 96 PRO HB3 H 2.273 0.030 2 958 96 96 PRO HD2 H 3.602 0.030 2 959 96 96 PRO HG2 H 1.976 0.030 2 960 96 96 PRO C C 177.355 0.300 1 961 96 96 PRO CA C 63.240 0.300 1 962 96 96 PRO CB C 32.174 0.300 1 963 96 96 PRO CD C 49.863 0.300 1 964 96 96 PRO CG C 27.113 0.300 1 965 97 97 SER H H 8.530 0.030 1 966 97 97 SER C C 174.647 0.300 1 967 97 97 SER CA C 58.364 0.300 1 968 97 97 SER CB C 63.976 0.300 1 969 97 97 SER N N 116.458 0.300 1 970 98 98 SER HA H 4.471 0.030 1 971 98 98 SER HB2 H 3.872 0.030 1 972 98 98 SER HB3 H 3.872 0.030 1 973 98 98 SER C C 173.906 0.300 1 974 98 98 SER CA C 58.375 0.300 1 975 98 98 SER CB C 64.062 0.300 1 976 99 99 GLY H H 8.047 0.030 1 977 99 99 GLY HA2 H 3.788 0.030 2 978 99 99 GLY HA3 H 3.743 0.030 2 979 99 99 GLY C C 178.955 0.300 1 980 99 99 GLY CA C 46.206 0.300 1 981 99 99 GLY N N 116.843 0.300 1 stop_ save_