data_11138 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the 13th KH type I domain from human Vigilin ; _BMRB_accession_number 11138 _BMRB_flat_file_name bmr11138.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 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" 538 "13C chemical shifts" 398 "15N chemical shifts" 95 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 13th KH type I domain from human Vigilin' _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 . _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 Vigilin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'KH 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 'KH domain' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; GSSGSSGEQEDRALRSFKLS VTVDPKYHPKIIGRKGAVIT QIRLEHDVNIQFPDKDDGNQ PQDQITITGYEKNTEAARDA ILRIVGELEQMSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 GLU 9 GLN 10 GLU 11 ASP 12 ARG 13 ALA 14 LEU 15 ARG 16 SER 17 PHE 18 LYS 19 LEU 20 SER 21 VAL 22 THR 23 VAL 24 ASP 25 PRO 26 LYS 27 TYR 28 HIS 29 PRO 30 LYS 31 ILE 32 ILE 33 GLY 34 ARG 35 LYS 36 GLY 37 ALA 38 VAL 39 ILE 40 THR 41 GLN 42 ILE 43 ARG 44 LEU 45 GLU 46 HIS 47 ASP 48 VAL 49 ASN 50 ILE 51 GLN 52 PHE 53 PRO 54 ASP 55 LYS 56 ASP 57 ASP 58 GLY 59 ASN 60 GLN 61 PRO 62 GLN 63 ASP 64 GLN 65 ILE 66 THR 67 ILE 68 THR 69 GLY 70 TYR 71 GLU 72 LYS 73 ASN 74 THR 75 GLU 76 ALA 77 ALA 78 ARG 79 ASP 80 ALA 81 ILE 82 LEU 83 ARG 84 ILE 85 VAL 86 GLY 87 GLU 88 LEU 89 GLU 90 GLN 91 MET 92 SER 93 GLY 94 PRO 95 SER 96 SER 97 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 2CTL "Solution Structure Of The 13th Kh Type I Domain From Human Vigilin" 100.00 97 100.00 100.00 5.07e-63 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 . P050131-15 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.38mM KH domain U-15N, {13C;} 20mM d-Tris-HCl(pH {7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.38 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 20030801 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRview _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.9295 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 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 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 'KH 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 6 6 SER HA H 4.389 0.030 1 2 6 6 SER HB2 H 3.817 0.030 2 3 6 6 SER C C 172.920 0.300 1 4 6 6 SER CA C 56.507 0.300 1 5 6 6 SER CB C 61.445 0.300 1 6 7 7 GLY H H 8.379 0.030 1 7 7 7 GLY HA2 H 3.906 0.030 1 8 7 7 GLY HA3 H 3.906 0.030 1 9 7 7 GLY C C 172.309 0.300 1 10 7 7 GLY CA C 43.223 0.300 1 11 7 7 GLY N N 110.518 0.300 1 12 8 8 GLU H H 8.225 0.030 1 13 8 8 GLU HA H 4.155 0.030 1 14 8 8 GLU HB2 H 1.884 0.030 2 15 8 8 GLU HB3 H 1.965 0.030 2 16 8 8 GLU HG2 H 2.174 0.030 1 17 8 8 GLU HG3 H 2.174 0.030 1 18 8 8 GLU C C 174.906 0.300 1 19 8 8 GLU CA C 54.936 0.300 1 20 8 8 GLU CB C 27.627 0.300 1 21 8 8 GLU CG C 34.025 0.300 1 22 8 8 GLU N N 120.670 0.300 1 23 9 9 GLN H H 8.361 0.030 1 24 9 9 GLN HA H 4.135 0.030 1 25 9 9 GLN HB2 H 2.028 0.030 2 26 9 9 GLN HB3 H 1.936 0.030 2 27 9 9 GLN HE21 H 6.762 0.030 2 28 9 9 GLN HE22 H 7.465 0.030 2 29 9 9 GLN HG2 H 2.296 0.030 1 30 9 9 GLN HG3 H 2.296 0.030 1 31 9 9 GLN C C 174.626 0.300 1 32 9 9 GLN CA C 54.520 0.300 1 33 9 9 GLN CB C 26.833 0.300 1 34 9 9 GLN CG C 31.528 0.300 1 35 9 9 GLN N N 119.991 0.300 1 36 9 9 GLN NE2 N 112.223 0.300 1 37 10 10 GLU H H 8.364 0.030 1 38 10 10 GLU HA H 4.114 0.030 1 39 10 10 GLU HB2 H 1.964 0.030 1 40 10 10 GLU HB3 H 1.964 0.030 1 41 10 10 GLU HG2 H 2.196 0.030 1 42 10 10 GLU HG3 H 2.196 0.030 1 43 10 10 GLU C C 174.764 0.300 1 44 10 10 GLU CA C 55.397 0.300 1 45 10 10 GLU CB C 27.623 0.300 1 46 10 10 GLU CG C 34.131 0.300 1 47 10 10 GLU N N 121.532 0.300 1 48 11 11 ASP H H 8.311 0.030 1 49 11 11 ASP HA H 4.470 0.030 1 50 11 11 ASP HB2 H 2.640 0.030 1 51 11 11 ASP HB3 H 2.640 0.030 1 52 11 11 ASP C C 174.971 0.300 1 53 11 11 ASP CA C 53.688 0.300 1 54 11 11 ASP CB C 39.120 0.300 1 55 11 11 ASP N N 121.005 0.300 1 56 12 12 ARG H H 8.194 0.030 1 57 12 12 ARG HA H 3.930 0.030 1 58 12 12 ARG HB2 H 1.762 0.030 1 59 12 12 ARG HB3 H 1.762 0.030 1 60 12 12 ARG HD2 H 3.084 0.030 2 61 12 12 ARG HD3 H 3.150 0.030 2 62 12 12 ARG HG2 H 1.510 0.030 2 63 12 12 ARG HG3 H 1.599 0.030 2 64 12 12 ARG C C 175.524 0.300 1 65 12 12 ARG CA C 55.868 0.300 1 66 12 12 ARG CB C 27.693 0.300 1 67 12 12 ARG CD C 41.012 0.300 1 68 12 12 ARG CG C 24.946 0.300 1 69 12 12 ARG N N 119.961 0.300 1 70 13 13 ALA H H 7.985 0.030 1 71 13 13 ALA HA H 4.108 0.030 1 72 13 13 ALA HB H 1.383 0.030 1 73 13 13 ALA C C 177.756 0.300 1 74 13 13 ALA CA C 51.734 0.300 1 75 13 13 ALA CB C 16.123 0.300 1 76 13 13 ALA N N 122.032 0.300 1 77 14 14 LEU H H 7.994 0.030 1 78 14 14 LEU HA H 4.200 0.030 1 79 14 14 LEU HB2 H 1.920 0.030 2 80 14 14 LEU HB3 H 1.596 0.030 2 81 14 14 LEU HD1 H 0.908 0.030 1 82 14 14 LEU HD2 H 0.847 0.030 1 83 14 14 LEU HG H 1.724 0.030 1 84 14 14 LEU C C 175.901 0.300 1 85 14 14 LEU CA C 54.489 0.300 1 86 14 14 LEU CB C 39.563 0.300 1 87 14 14 LEU CD1 C 23.024 0.300 2 88 14 14 LEU CD2 C 20.533 0.300 2 89 14 14 LEU CG C 24.589 0.300 1 90 14 14 LEU N N 119.633 0.300 1 91 15 15 ARG H H 7.806 0.030 1 92 15 15 ARG HA H 3.757 0.030 1 93 15 15 ARG HB2 H 1.458 0.030 2 94 15 15 ARG HB3 H 1.557 0.030 2 95 15 15 ARG HD2 H 2.916 0.030 1 96 15 15 ARG HD3 H 2.916 0.030 1 97 15 15 ARG HG2 H 1.237 0.030 2 98 15 15 ARG HG3 H 1.206 0.030 2 99 15 15 ARG C C 173.012 0.300 1 100 15 15 ARG CA C 53.720 0.300 1 101 15 15 ARG CB C 28.008 0.300 1 102 15 15 ARG CD C 41.237 0.300 1 103 15 15 ARG CG C 25.605 0.300 1 104 15 15 ARG N N 117.297 0.300 1 105 16 16 SER H H 7.446 0.030 1 106 16 16 SER HA H 4.295 0.030 1 107 16 16 SER HB2 H 3.754 0.030 2 108 16 16 SER HB3 H 3.809 0.030 2 109 16 16 SER C C 171.204 0.300 1 110 16 16 SER CA C 55.235 0.300 1 111 16 16 SER CB C 61.322 0.300 1 112 16 16 SER N N 113.144 0.300 1 113 17 17 PHE H H 7.598 0.030 1 114 17 17 PHE HA H 4.101 0.030 1 115 17 17 PHE HB2 H 3.492 0.030 2 116 17 17 PHE HB3 H 3.008 0.030 2 117 17 17 PHE HD1 H 7.213 0.030 1 118 17 17 PHE HD2 H 7.213 0.030 1 119 17 17 PHE HE1 H 7.234 0.030 1 120 17 17 PHE HE2 H 7.234 0.030 1 121 17 17 PHE HZ H 7.175 0.030 1 122 17 17 PHE C C 170.409 0.300 1 123 17 17 PHE CA C 57.545 0.300 1 124 17 17 PHE CB C 37.311 0.300 1 125 17 17 PHE CD1 C 129.957 0.300 1 126 17 17 PHE CD2 C 129.957 0.300 1 127 17 17 PHE CE1 C 129.271 0.300 1 128 17 17 PHE CE2 C 129.271 0.300 1 129 17 17 PHE CZ C 127.745 0.300 1 130 17 17 PHE N N 125.960 0.300 1 131 18 18 LYS H H 6.977 0.030 1 132 18 18 LYS HA H 5.046 0.030 1 133 18 18 LYS HB2 H 1.314 0.030 1 134 18 18 LYS HB3 H 1.314 0.030 1 135 18 18 LYS HD2 H 1.390 0.030 1 136 18 18 LYS HD3 H 1.390 0.030 1 137 18 18 LYS HE2 H 2.721 0.030 1 138 18 18 LYS HE3 H 2.721 0.030 1 139 18 18 LYS HG2 H 1.028 0.030 2 140 18 18 LYS HG3 H 1.117 0.030 2 141 18 18 LYS C C 171.904 0.300 1 142 18 18 LYS CA C 52.122 0.300 1 143 18 18 LYS CB C 33.027 0.300 1 144 18 18 LYS CD C 27.029 0.300 1 145 18 18 LYS CE C 39.511 0.300 1 146 18 18 LYS CG C 22.037 0.300 1 147 18 18 LYS N N 123.991 0.300 1 148 19 19 LEU H H 9.176 0.030 1 149 19 19 LEU HA H 4.428 0.030 1 150 19 19 LEU HB2 H 1.552 0.030 2 151 19 19 LEU HB3 H 1.624 0.030 2 152 19 19 LEU HD1 H 0.894 0.030 1 153 19 19 LEU HD2 H 0.722 0.030 1 154 19 19 LEU HG H 1.450 0.030 1 155 19 19 LEU C C 172.867 0.300 1 156 19 19 LEU CA C 51.150 0.300 1 157 19 19 LEU CB C 43.368 0.300 1 158 19 19 LEU CD1 C 21.871 0.300 2 159 19 19 LEU CD2 C 23.890 0.300 2 160 19 19 LEU CG C 24.811 0.300 1 161 19 19 LEU N N 127.024 0.300 1 162 20 20 SER H H 8.443 0.030 1 163 20 20 SER HA H 5.159 0.030 1 164 20 20 SER HB2 H 3.616 0.030 2 165 20 20 SER HB3 H 3.434 0.030 2 166 20 20 SER C C 171.305 0.300 1 167 20 20 SER CA C 54.975 0.300 1 168 20 20 SER CB C 62.314 0.300 1 169 20 20 SER N N 119.798 0.300 1 170 21 21 VAL H H 9.019 0.030 1 171 21 21 VAL HA H 4.264 0.030 1 172 21 21 VAL HB H 1.693 0.030 1 173 21 21 VAL HG1 H 0.719 0.030 1 174 21 21 VAL HG2 H 0.724 0.030 1 175 21 21 VAL C C 171.691 0.300 1 176 21 21 VAL CA C 57.878 0.300 1 177 21 21 VAL CB C 32.526 0.300 1 178 21 21 VAL CG1 C 18.569 0.300 2 179 21 21 VAL CG2 C 19.448 0.300 2 180 21 21 VAL N N 125.040 0.300 1 181 22 22 THR H H 8.428 0.030 1 182 22 22 THR HA H 4.894 0.030 1 183 22 22 THR HB H 3.943 0.030 1 184 22 22 THR HG2 H 1.057 0.030 1 185 22 22 THR C C 172.405 0.300 1 186 22 22 THR CA C 59.939 0.300 1 187 22 22 THR CB C 66.659 0.300 1 188 22 22 THR CG2 C 19.129 0.300 1 189 22 22 THR N N 124.718 0.300 1 190 23 23 VAL H H 8.928 0.030 1 191 23 23 VAL HA H 4.095 0.030 1 192 23 23 VAL HB H 1.633 0.030 1 193 23 23 VAL HG1 H 1.094 0.030 1 194 23 23 VAL HG2 H 0.683 0.030 1 195 23 23 VAL C C 172.341 0.300 1 196 23 23 VAL CA C 58.944 0.300 1 197 23 23 VAL CB C 34.422 0.300 1 198 23 23 VAL CG1 C 20.128 0.300 2 199 23 23 VAL CG2 C 19.669 0.300 2 200 23 23 VAL N N 127.265 0.300 1 201 24 24 ASP H H 9.202 0.030 1 202 24 24 ASP HA H 4.519 0.030 1 203 24 24 ASP HB2 H 2.562 0.030 1 204 24 24 ASP HB3 H 2.562 0.030 1 205 24 24 ASP C C 172.569 0.300 1 206 24 24 ASP CA C 51.161 0.300 1 207 24 24 ASP CB C 40.131 0.300 1 208 24 24 ASP N N 131.009 0.300 1 209 25 25 PRO HA H 2.117 0.030 1 210 25 25 PRO HB2 H 1.639 0.030 2 211 25 25 PRO HB3 H 2.012 0.030 2 212 25 25 PRO HD2 H 3.509 0.030 2 213 25 25 PRO HD3 H 3.622 0.030 2 214 25 25 PRO HG2 H 1.706 0.030 2 215 25 25 PRO HG3 H 1.768 0.030 2 216 25 25 PRO C C 176.799 0.300 1 217 25 25 PRO CA C 61.456 0.300 1 218 25 25 PRO CB C 29.714 0.300 1 219 25 25 PRO CD C 49.241 0.300 1 220 25 25 PRO CG C 24.575 0.300 1 221 26 26 LYS H H 8.967 0.030 1 222 26 26 LYS HA H 3.922 0.030 1 223 26 26 LYS HB2 H 1.547 0.030 2 224 26 26 LYS HB3 H 1.222 0.030 2 225 26 26 LYS HD2 H 1.235 0.030 1 226 26 26 LYS HD3 H 1.235 0.030 1 227 26 26 LYS HE2 H 2.516 0.030 2 228 26 26 LYS HE3 H 2.431 0.030 2 229 26 26 LYS HG2 H 0.587 0.030 2 230 26 26 LYS HG3 H 0.197 0.030 2 231 26 26 LYS C C 175.817 0.300 1 232 26 26 LYS CA C 56.067 0.300 1 233 26 26 LYS CB C 28.572 0.300 1 234 26 26 LYS CD C 27.210 0.300 1 235 26 26 LYS CE C 39.566 0.300 1 236 26 26 LYS CG C 20.909 0.300 1 237 26 26 LYS N N 120.042 0.300 1 238 27 27 TYR H H 7.996 0.030 1 239 27 27 TYR HA H 4.664 0.030 1 240 27 27 TYR HB2 H 3.165 0.030 2 241 27 27 TYR HB3 H 2.743 0.030 2 242 27 27 TYR HD1 H 7.085 0.030 1 243 27 27 TYR HD2 H 7.085 0.030 1 244 27 27 TYR HE1 H 6.779 0.030 1 245 27 27 TYR HE2 H 6.779 0.030 1 246 27 27 TYR C C 175.129 0.300 1 247 27 27 TYR CA C 55.009 0.300 1 248 27 27 TYR CB C 36.617 0.300 1 249 27 27 TYR CD1 C 130.036 0.300 1 250 27 27 TYR CD2 C 130.036 0.300 1 251 27 27 TYR CE1 C 116.462 0.300 1 252 27 27 TYR CE2 C 116.462 0.300 1 253 27 27 TYR N N 115.393 0.300 1 254 28 28 HIS H H 7.887 0.030 1 255 28 28 HIS HA H 4.460 0.030 1 256 28 28 HIS HB2 H 3.434 0.030 2 257 28 28 HIS HB3 H 3.072 0.030 2 258 28 28 HIS HD2 H 6.535 0.030 1 259 28 28 HIS HE1 H 7.809 0.030 1 260 28 28 HIS C C 171.914 0.300 1 261 28 28 HIS CA C 58.257 0.300 1 262 28 28 HIS CB C 26.656 0.300 1 263 28 28 HIS CD2 C 113.305 0.300 1 264 28 28 HIS CE1 C 136.258 0.300 1 265 28 28 HIS N N 119.452 0.300 1 266 29 29 PRO HA H 4.211 0.030 1 267 29 29 PRO HB2 H 2.305 0.030 2 268 29 29 PRO HB3 H 1.736 0.030 2 269 29 29 PRO HD2 H 3.540 0.030 2 270 29 29 PRO HD3 H 3.771 0.030 2 271 29 29 PRO HG2 H 1.916 0.030 2 272 29 29 PRO HG3 H 2.008 0.030 2 273 29 29 PRO C C 177.247 0.300 1 274 29 29 PRO CA C 63.846 0.300 1 275 29 29 PRO CB C 29.014 0.300 1 276 29 29 PRO CD C 48.402 0.300 1 277 29 29 PRO CG C 26.096 0.300 1 278 30 30 LYS H H 7.109 0.030 1 279 30 30 LYS HA H 4.125 0.030 1 280 30 30 LYS HB2 H 1.853 0.030 2 281 30 30 LYS HB3 H 1.961 0.030 2 282 30 30 LYS HD2 H 1.671 0.030 1 283 30 30 LYS HD3 H 1.671 0.030 1 284 30 30 LYS HE2 H 2.949 0.030 1 285 30 30 LYS HE3 H 2.949 0.030 1 286 30 30 LYS HG2 H 1.449 0.030 2 287 30 30 LYS HG3 H 1.559 0.030 2 288 30 30 LYS C C 174.992 0.300 1 289 30 30 LYS CA C 55.186 0.300 1 290 30 30 LYS CB C 30.853 0.300 1 291 30 30 LYS CD C 26.924 0.300 1 292 30 30 LYS CE C 39.937 0.300 1 293 30 30 LYS CG C 23.388 0.300 1 294 30 30 LYS N N 115.375 0.300 1 295 31 31 ILE H H 7.573 0.030 1 296 31 31 ILE HA H 3.664 0.030 1 297 31 31 ILE HB H 1.900 0.030 1 298 31 31 ILE HD1 H 0.721 0.030 1 299 31 31 ILE HG12 H 0.945 0.030 2 300 31 31 ILE HG13 H 1.719 0.030 2 301 31 31 ILE HG2 H 0.873 0.030 1 302 31 31 ILE C C 172.446 0.300 1 303 31 31 ILE CA C 61.317 0.300 1 304 31 31 ILE CB C 36.134 0.300 1 305 31 31 ILE CD1 C 12.525 0.300 1 306 31 31 ILE CG1 C 26.123 0.300 1 307 31 31 ILE CG2 C 16.172 0.300 1 308 31 31 ILE N N 118.171 0.300 1 309 32 32 ILE H H 7.428 0.030 1 310 32 32 ILE HA H 3.521 0.030 1 311 32 32 ILE HB H 1.481 0.030 1 312 32 32 ILE HD1 H 0.085 0.030 1 313 32 32 ILE HG12 H 0.359 0.030 2 314 32 32 ILE HG13 H 1.120 0.030 2 315 32 32 ILE HG2 H 0.825 0.030 1 316 32 32 ILE C C 176.643 0.300 1 317 32 32 ILE CA C 62.347 0.300 1 318 32 32 ILE CB C 36.858 0.300 1 319 32 32 ILE CD1 C 10.276 0.300 1 320 32 32 ILE CG1 C 27.322 0.300 1 321 32 32 ILE CG2 C 15.164 0.300 1 322 32 32 ILE N N 115.600 0.300 1 323 33 33 GLY H H 7.548 0.030 1 324 33 33 GLY HA2 H 3.820 0.030 2 325 33 33 GLY HA3 H 3.957 0.030 2 326 33 33 GLY C C 172.059 0.300 1 327 33 33 GLY CA C 41.656 0.300 1 328 33 33 GLY N N 103.959 0.300 1 329 35 35 LYS HA H 4.050 0.030 1 330 35 35 LYS HB2 H 1.844 0.030 2 331 35 35 LYS HB3 H 1.996 0.030 2 332 35 35 LYS HD2 H 1.624 0.030 1 333 35 35 LYS HD3 H 1.624 0.030 1 334 35 35 LYS HE2 H 2.877 0.030 1 335 35 35 LYS HE3 H 2.877 0.030 1 336 35 35 LYS HG2 H 1.316 0.030 1 337 35 35 LYS HG3 H 1.316 0.030 1 338 35 35 LYS C C 174.473 0.300 1 339 35 35 LYS CA C 54.447 0.300 1 340 35 35 LYS CB C 28.417 0.300 1 341 35 35 LYS CD C 26.741 0.300 1 342 35 35 LYS CE C 39.788 0.300 1 343 35 35 LYS CG C 22.955 0.300 1 344 36 36 GLY H H 7.819 0.030 1 345 36 36 GLY HA2 H 3.925 0.030 2 346 36 36 GLY HA3 H 3.768 0.030 2 347 36 36 GLY C C 174.536 0.300 1 348 36 36 GLY CA C 44.254 0.300 1 349 36 36 GLY N N 106.264 0.300 1 350 37 37 ALA H H 7.918 0.030 1 351 37 37 ALA HA H 3.987 0.030 1 352 37 37 ALA HB H 1.443 0.030 1 353 37 37 ALA C C 177.892 0.300 1 354 37 37 ALA CA C 53.191 0.300 1 355 37 37 ALA CB C 16.918 0.300 1 356 37 37 ALA N N 121.447 0.300 1 357 38 38 VAL H H 7.613 0.030 1 358 38 38 VAL HA H 3.744 0.030 1 359 38 38 VAL HB H 1.851 0.030 1 360 38 38 VAL HG1 H 0.919 0.030 1 361 38 38 VAL HG2 H 0.973 0.030 1 362 38 38 VAL C C 176.272 0.300 1 363 38 38 VAL CA C 63.611 0.300 1 364 38 38 VAL CB C 28.840 0.300 1 365 38 38 VAL CG1 C 19.432 0.300 2 366 38 38 VAL CG2 C 20.125 0.300 2 367 38 38 VAL N N 118.007 0.300 1 368 39 39 ILE H H 7.684 0.030 1 369 39 39 ILE HA H 4.028 0.030 1 370 39 39 ILE HB H 2.245 0.030 1 371 39 39 ILE HD1 H 0.859 0.030 1 372 39 39 ILE HG12 H 1.424 0.030 1 373 39 39 ILE HG13 H 1.424 0.030 1 374 39 39 ILE HG2 H 1.042 0.030 1 375 39 39 ILE C C 175.149 0.300 1 376 39 39 ILE CA C 59.209 0.300 1 377 39 39 ILE CB C 34.837 0.300 1 378 39 39 ILE CD1 C 11.392 0.300 1 379 39 39 ILE CG1 C 26.022 0.300 1 380 39 39 ILE CG2 C 16.339 0.300 1 381 39 39 ILE N N 119.778 0.300 1 382 40 40 THR H H 8.017 0.030 1 383 40 40 THR HA H 3.807 0.030 1 384 40 40 THR HB H 4.109 0.030 1 385 40 40 THR HG2 H 1.176 0.030 1 386 40 40 THR C C 172.832 0.300 1 387 40 40 THR CA C 64.959 0.300 1 388 40 40 THR CB C 66.336 0.300 1 389 40 40 THR CG2 C 19.186 0.300 1 390 40 40 THR N N 118.669 0.300 1 391 41 41 GLN H H 7.237 0.030 1 392 41 41 GLN HA H 3.971 0.030 1 393 41 41 GLN HB2 H 2.146 0.030 2 394 41 41 GLN HB3 H 2.252 0.030 2 395 41 41 GLN HE21 H 6.716 0.030 2 396 41 41 GLN HE22 H 7.558 0.030 2 397 41 41 GLN HG2 H 2.332 0.030 2 398 41 41 GLN HG3 H 2.403 0.030 2 399 41 41 GLN C C 175.700 0.300 1 400 41 41 GLN CA C 56.825 0.300 1 401 41 41 GLN CB C 25.435 0.300 1 402 41 41 GLN CG C 30.961 0.300 1 403 41 41 GLN N N 119.836 0.300 1 404 41 41 GLN NE2 N 111.793 0.300 1 405 42 42 ILE H H 7.764 0.030 1 406 42 42 ILE HA H 3.780 0.030 1 407 42 42 ILE HB H 1.811 0.030 1 408 42 42 ILE HD1 H 0.691 0.030 1 409 42 42 ILE HG12 H 1.015 0.030 2 410 42 42 ILE HG13 H 1.919 0.030 2 411 42 42 ILE HG2 H 0.821 0.030 1 412 42 42 ILE C C 175.729 0.300 1 413 42 42 ILE CA C 63.348 0.300 1 414 42 42 ILE CB C 36.109 0.300 1 415 42 42 ILE CD1 C 11.343 0.300 1 416 42 42 ILE CG1 C 26.723 0.300 1 417 42 42 ILE CG2 C 15.714 0.300 1 418 42 42 ILE N N 119.516 0.300 1 419 43 43 ARG H H 8.311 0.030 1 420 43 43 ARG HA H 3.904 0.030 1 421 43 43 ARG HB2 H 2.035 0.030 2 422 43 43 ARG HB3 H 2.004 0.030 2 423 43 43 ARG HD2 H 3.213 0.030 2 424 43 43 ARG HD3 H 3.308 0.030 2 425 43 43 ARG HG2 H 1.571 0.030 2 426 43 43 ARG HG3 H 1.984 0.030 2 427 43 43 ARG C C 176.998 0.300 1 428 43 43 ARG CA C 58.076 0.300 1 429 43 43 ARG CB C 28.200 0.300 1 430 43 43 ARG CD C 42.001 0.300 1 431 43 43 ARG CG C 26.201 0.300 1 432 43 43 ARG N N 117.706 0.300 1 433 44 44 LEU H H 7.922 0.030 1 434 44 44 LEU HA H 4.139 0.030 1 435 44 44 LEU HB2 H 1.744 0.030 2 436 44 44 LEU HB3 H 1.482 0.030 2 437 44 44 LEU HD1 H 0.786 0.030 1 438 44 44 LEU HD2 H 0.797 0.030 1 439 44 44 LEU HG H 1.726 0.030 1 440 44 44 LEU C C 177.672 0.300 1 441 44 44 LEU CA C 54.949 0.300 1 442 44 44 LEU CB C 40.008 0.300 1 443 44 44 LEU CD1 C 22.721 0.300 2 444 44 44 LEU CD2 C 20.933 0.300 2 445 44 44 LEU CG C 24.534 0.300 1 446 44 44 LEU N N 117.274 0.300 1 447 45 45 GLU H H 8.441 0.030 1 448 45 45 GLU HA H 3.722 0.030 1 449 45 45 GLU HB2 H 1.823 0.030 2 450 45 45 GLU HB3 H 1.332 0.030 2 451 45 45 GLU HG2 H 1.492 0.030 2 452 45 45 GLU HG3 H 1.920 0.030 2 453 45 45 GLU C C 175.827 0.300 1 454 45 45 GLU CA C 56.850 0.300 1 455 45 45 GLU CB C 27.230 0.300 1 456 45 45 GLU CG C 33.546 0.300 1 457 45 45 GLU N N 119.455 0.300 1 458 46 46 HIS H H 7.352 0.030 1 459 46 46 HIS HA H 4.627 0.030 1 460 46 46 HIS HB2 H 3.264 0.030 2 461 46 46 HIS HB3 H 2.619 0.030 2 462 46 46 HIS HD2 H 7.019 0.030 1 463 46 46 HIS HE1 H 7.559 0.030 1 464 46 46 HIS C C 171.476 0.300 1 465 46 46 HIS CA C 53.669 0.300 1 466 46 46 HIS CB C 29.478 0.300 1 467 46 46 HIS CD2 C 117.368 0.300 1 468 46 46 HIS CE1 C 136.511 0.300 1 469 46 46 HIS N N 111.998 0.300 1 470 47 47 ASP H H 7.733 0.030 1 471 47 47 ASP HA H 4.374 0.030 1 472 47 47 ASP HB2 H 3.173 0.030 2 473 47 47 ASP HB3 H 2.309 0.030 2 474 47 47 ASP C C 173.022 0.300 1 475 47 47 ASP CA C 52.481 0.300 1 476 47 47 ASP CB C 37.065 0.300 1 477 47 47 ASP N N 120.261 0.300 1 478 48 48 VAL H H 7.502 0.030 1 479 48 48 VAL HA H 5.039 0.030 1 480 48 48 VAL HB H 1.972 0.030 1 481 48 48 VAL HG1 H 0.592 0.030 1 482 48 48 VAL HG2 H 0.502 0.030 1 483 48 48 VAL C C 173.008 0.300 1 484 48 48 VAL CA C 55.693 0.300 1 485 48 48 VAL CB C 32.940 0.300 1 486 48 48 VAL CG1 C 19.205 0.300 2 487 48 48 VAL CG2 C 16.421 0.300 2 488 48 48 VAL N N 106.367 0.300 1 489 49 49 ASN H H 8.543 0.030 1 490 49 49 ASN HA H 4.902 0.030 1 491 49 49 ASN HB2 H 2.677 0.030 2 492 49 49 ASN HB3 H 2.578 0.030 2 493 49 49 ASN HD21 H 7.393 0.030 2 494 49 49 ASN HD22 H 6.791 0.030 2 495 49 49 ASN C C 172.716 0.300 1 496 49 49 ASN CA C 49.597 0.300 1 497 49 49 ASN CB C 38.010 0.300 1 498 49 49 ASN N N 117.936 0.300 1 499 49 49 ASN ND2 N 111.839 0.300 1 500 50 50 ILE H H 8.025 0.030 1 501 50 50 ILE HA H 4.613 0.030 1 502 50 50 ILE HB H 1.384 0.030 1 503 50 50 ILE HD1 H 0.634 0.030 1 504 50 50 ILE HG12 H 0.724 0.030 2 505 50 50 ILE HG13 H 1.335 0.030 2 506 50 50 ILE HG2 H 0.345 0.030 1 507 50 50 ILE C C 171.502 0.300 1 508 50 50 ILE CA C 58.428 0.300 1 509 50 50 ILE CB C 38.509 0.300 1 510 50 50 ILE CD1 C 11.695 0.300 1 511 50 50 ILE CG1 C 26.095 0.300 1 512 50 50 ILE CG2 C 15.554 0.300 1 513 50 50 ILE N N 122.821 0.300 1 514 51 51 GLN H H 8.889 0.030 1 515 51 51 GLN HA H 4.675 0.030 1 516 51 51 GLN HB2 H 1.935 0.030 2 517 51 51 GLN HB3 H 1.698 0.030 2 518 51 51 GLN HE21 H 7.629 0.030 2 519 51 51 GLN HE22 H 6.721 0.030 2 520 51 51 GLN HG2 H 2.212 0.030 2 521 51 51 GLN HG3 H 2.122 0.030 2 522 51 51 GLN C C 171.947 0.300 1 523 51 51 GLN CA C 51.977 0.300 1 524 51 51 GLN CB C 29.882 0.300 1 525 51 51 GLN CG C 31.539 0.300 1 526 51 51 GLN N N 126.835 0.300 1 527 51 51 GLN NE2 N 112.791 0.300 1 528 52 52 PHE H H 8.886 0.030 1 529 52 52 PHE HA H 4.388 0.030 1 530 52 52 PHE HB2 H 3.129 0.030 2 531 52 52 PHE HB3 H 2.738 0.030 2 532 52 52 PHE HD1 H 6.971 0.030 1 533 52 52 PHE HD2 H 6.971 0.030 1 534 52 52 PHE HE1 H 6.734 0.030 1 535 52 52 PHE HE2 H 6.734 0.030 1 536 52 52 PHE HZ H 6.699 0.030 1 537 52 52 PHE C C 171.088 0.300 1 538 52 52 PHE CA C 54.092 0.300 1 539 52 52 PHE CB C 36.399 0.300 1 540 52 52 PHE CD1 C 129.205 0.300 1 541 52 52 PHE CD2 C 129.205 0.300 1 542 52 52 PHE CE1 C 128.148 0.300 1 543 52 52 PHE CE2 C 128.148 0.300 1 544 52 52 PHE CZ C 125.782 0.300 1 545 52 52 PHE N N 125.263 0.300 1 546 53 53 PRO HA H 4.348 0.030 1 547 53 53 PRO HB2 H 2.282 0.030 2 548 53 53 PRO HB3 H 1.784 0.030 2 549 53 53 PRO HD2 H 3.718 0.030 2 550 53 53 PRO HD3 H 3.822 0.030 2 551 53 53 PRO HG2 H 2.150 0.030 2 552 53 53 PRO HG3 H 2.273 0.030 2 553 53 53 PRO C C 173.852 0.300 1 554 53 53 PRO CA C 60.738 0.300 1 555 53 53 PRO CB C 30.152 0.300 1 556 53 53 PRO CD C 48.098 0.300 1 557 53 53 PRO CG C 25.889 0.300 1 558 54 54 ASP H H 8.228 0.030 1 559 54 54 ASP HA H 4.603 0.030 1 560 54 54 ASP HB2 H 2.778 0.030 2 561 54 54 ASP HB3 H 2.577 0.030 2 562 54 54 ASP C C 175.096 0.300 1 563 54 54 ASP CA C 50.990 0.300 1 564 54 54 ASP CB C 39.124 0.300 1 565 54 54 ASP N N 122.028 0.300 1 566 55 55 LYS H H 8.564 0.030 1 567 55 55 LYS HA H 4.387 0.030 1 568 55 55 LYS HB2 H 1.724 0.030 1 569 55 55 LYS HB3 H 1.724 0.030 1 570 55 55 LYS HD2 H 1.618 0.030 1 571 55 55 LYS HD3 H 1.618 0.030 1 572 55 55 LYS HE2 H 2.944 0.030 1 573 55 55 LYS HE3 H 2.944 0.030 1 574 55 55 LYS HG2 H 1.417 0.030 1 575 55 55 LYS HG3 H 1.417 0.030 1 576 55 55 LYS C C 174.969 0.300 1 577 55 55 LYS CA C 55.502 0.300 1 578 55 55 LYS CB C 29.807 0.300 1 579 55 55 LYS CD C 26.841 0.300 1 580 55 55 LYS CE C 39.661 0.300 1 581 55 55 LYS CG C 22.147 0.300 1 582 55 55 LYS N N 126.407 0.300 1 583 56 56 ASP H H 8.291 0.030 1 584 56 56 ASP HA H 4.557 0.030 1 585 56 56 ASP HB2 H 2.683 0.030 2 586 56 56 ASP HB3 H 2.531 0.030 2 587 56 56 ASP C C 173.033 0.300 1 588 56 56 ASP CA C 52.329 0.300 1 589 56 56 ASP CB C 38.753 0.300 1 590 56 56 ASP N N 117.152 0.300 1 591 57 57 ASP H H 7.495 0.030 1 592 57 57 ASP HA H 4.631 0.030 1 593 57 57 ASP HB2 H 2.904 0.030 2 594 57 57 ASP HB3 H 2.345 0.030 2 595 57 57 ASP C C 174.119 0.300 1 596 57 57 ASP CA C 50.444 0.300 1 597 57 57 ASP CB C 38.916 0.300 1 598 57 57 ASP N N 119.752 0.300 1 599 58 58 GLY H H 8.466 0.030 1 600 58 58 GLY HA2 H 3.917 0.030 2 601 58 58 GLY HA3 H 3.720 0.030 2 602 58 58 GLY C C 172.442 0.300 1 603 58 58 GLY CA C 43.780 0.300 1 604 58 58 GLY N N 111.114 0.300 1 605 59 59 ASN H H 8.373 0.030 1 606 59 59 ASN HA H 4.664 0.030 1 607 59 59 ASN HB2 H 2.770 0.030 1 608 59 59 ASN HB3 H 2.770 0.030 1 609 59 59 ASN HD21 H 7.729 0.030 2 610 59 59 ASN HD22 H 6.848 0.030 2 611 59 59 ASN C C 172.921 0.300 1 612 59 59 ASN CA C 51.166 0.300 1 613 59 59 ASN CB C 36.902 0.300 1 614 59 59 ASN N N 116.348 0.300 1 615 59 59 ASN ND2 N 114.307 0.300 1 616 60 60 GLN H H 7.566 0.030 1 617 60 60 GLN HA H 4.632 0.030 1 618 60 60 GLN HB2 H 1.866 0.030 2 619 60 60 GLN HB3 H 1.981 0.030 2 620 60 60 GLN HE21 H 6.986 0.030 2 621 60 60 GLN HE22 H 7.795 0.030 2 622 60 60 GLN HG2 H 2.234 0.030 2 623 60 60 GLN HG3 H 2.309 0.030 2 624 60 60 GLN C C 171.501 0.300 1 625 60 60 GLN CA C 50.761 0.300 1 626 60 60 GLN CB C 27.014 0.300 1 627 60 60 GLN CG C 31.144 0.300 1 628 60 60 GLN N N 119.999 0.300 1 629 60 60 GLN NE2 N 113.219 0.300 1 630 61 61 PRO HA H 4.343 0.030 1 631 61 61 PRO HB2 H 2.311 0.030 2 632 61 61 PRO HB3 H 1.739 0.030 2 633 61 61 PRO HD2 H 3.537 0.030 2 634 61 61 PRO HD3 H 3.793 0.030 2 635 61 61 PRO HG2 H 1.976 0.030 2 636 61 61 PRO HG3 H 1.897 0.030 2 637 61 61 PRO C C 176.329 0.300 1 638 61 61 PRO CA C 60.734 0.300 1 639 61 61 PRO CB C 29.965 0.300 1 640 61 61 PRO CD C 48.518 0.300 1 641 61 61 PRO CG C 25.587 0.300 1 642 62 62 GLN H H 8.766 0.030 1 643 62 62 GLN HA H 3.935 0.030 1 644 62 62 GLN HB2 H 2.275 0.030 2 645 62 62 GLN HB3 H 1.789 0.030 2 646 62 62 GLN HE21 H 7.149 0.030 2 647 62 62 GLN HE22 H 6.874 0.030 2 648 62 62 GLN HG2 H 2.332 0.030 2 649 62 62 GLN HG3 H 2.517 0.030 2 650 62 62 GLN C C 172.727 0.300 1 651 62 62 GLN CA C 54.287 0.300 1 652 62 62 GLN CB C 26.224 0.300 1 653 62 62 GLN CG C 31.731 0.300 1 654 62 62 GLN N N 121.254 0.300 1 655 62 62 GLN NE2 N 114.782 0.300 1 656 63 63 ASP H H 8.186 0.030 1 657 63 63 ASP HA H 4.815 0.030 1 658 63 63 ASP HB2 H 3.025 0.030 2 659 63 63 ASP HB3 H 2.354 0.030 2 660 63 63 ASP C C 172.091 0.300 1 661 63 63 ASP CA C 49.139 0.300 1 662 63 63 ASP CB C 38.685 0.300 1 663 63 63 ASP N N 115.197 0.300 1 664 64 64 GLN H H 6.584 0.030 1 665 64 64 GLN HA H 4.887 0.030 1 666 64 64 GLN HB2 H 1.670 0.030 2 667 64 64 GLN HB3 H 1.747 0.030 2 668 64 64 GLN HE21 H 7.217 0.030 2 669 64 64 GLN HE22 H 6.922 0.030 2 670 64 64 GLN HG2 H 2.038 0.030 2 671 64 64 GLN HG3 H 2.089 0.030 2 672 64 64 GLN C C 172.365 0.300 1 673 64 64 GLN CA C 51.979 0.300 1 674 64 64 GLN CB C 29.462 0.300 1 675 64 64 GLN CG C 31.446 0.300 1 676 64 64 GLN N N 114.885 0.300 1 677 64 64 GLN NE2 N 114.047 0.300 1 678 65 65 ILE H H 8.729 0.030 1 679 65 65 ILE HA H 3.969 0.030 1 680 65 65 ILE HB H 1.229 0.030 1 681 65 65 ILE HD1 H 0.144 0.030 1 682 65 65 ILE HG12 H 0.959 0.030 2 683 65 65 ILE HG13 H 0.043 0.030 2 684 65 65 ILE HG2 H -0.025 0.030 1 685 65 65 ILE C C 172.929 0.300 1 686 65 65 ILE CA C 57.671 0.300 1 687 65 65 ILE CB C 37.533 0.300 1 688 65 65 ILE CD1 C 11.972 0.300 1 689 65 65 ILE CG1 C 25.083 0.300 1 690 65 65 ILE CG2 C 14.735 0.300 1 691 65 65 ILE N N 124.221 0.300 1 692 66 66 THR H H 8.168 0.030 1 693 66 66 THR HA H 4.828 0.030 1 694 66 66 THR HB H 3.690 0.030 1 695 66 66 THR HG2 H 0.891 0.030 1 696 66 66 THR C C 171.310 0.300 1 697 66 66 THR CA C 59.469 0.300 1 698 66 66 THR CB C 67.915 0.300 1 699 66 66 THR CG2 C 19.187 0.300 1 700 66 66 THR N N 120.021 0.300 1 701 67 67 ILE H H 9.271 0.030 1 702 67 67 ILE HA H 4.830 0.030 1 703 67 67 ILE HB H 1.659 0.030 1 704 67 67 ILE HD1 H 0.534 0.030 1 705 67 67 ILE HG12 H 1.418 0.030 2 706 67 67 ILE HG13 H 0.545 0.030 2 707 67 67 ILE HG2 H 0.752 0.030 1 708 67 67 ILE C C 172.125 0.300 1 709 67 67 ILE CA C 58.003 0.300 1 710 67 67 ILE CB C 38.131 0.300 1 711 67 67 ILE CD1 C 11.855 0.300 1 712 67 67 ILE CG1 C 24.647 0.300 1 713 67 67 ILE CG2 C 16.172 0.300 1 714 67 67 ILE N N 128.891 0.300 1 715 68 68 THR H H 8.746 0.030 1 716 68 68 THR HA H 5.757 0.030 1 717 68 68 THR HB H 3.810 0.030 1 718 68 68 THR HG2 H 1.032 0.030 1 719 68 68 THR C C 172.160 0.300 1 720 68 68 THR CA C 57.854 0.300 1 721 68 68 THR CB C 69.125 0.300 1 722 68 68 THR CG2 C 18.868 0.300 1 723 68 68 THR N N 119.617 0.300 1 724 69 69 GLY H H 8.661 0.030 1 725 69 69 GLY HA2 H 4.058 0.030 2 726 69 69 GLY HA3 H 3.916 0.030 2 727 69 69 GLY C C 169.341 0.300 1 728 69 69 GLY CA C 42.950 0.300 1 729 69 69 GLY N N 114.505 0.300 1 730 70 70 TYR H H 8.580 0.030 1 731 70 70 TYR HA H 4.825 0.030 1 732 70 70 TYR HB2 H 3.131 0.030 2 733 70 70 TYR HB3 H 2.926 0.030 2 734 70 70 TYR HD1 H 7.088 0.030 1 735 70 70 TYR HD2 H 7.088 0.030 1 736 70 70 TYR HE1 H 6.779 0.030 1 737 70 70 TYR HE2 H 6.779 0.030 1 738 70 70 TYR C C 176.731 0.300 1 739 70 70 TYR CA C 55.979 0.300 1 740 70 70 TYR CB C 35.370 0.300 1 741 70 70 TYR CD1 C 130.227 0.300 1 742 70 70 TYR CD2 C 130.227 0.300 1 743 70 70 TYR CE1 C 116.193 0.300 1 744 70 70 TYR CE2 C 116.193 0.300 1 745 70 70 TYR N N 118.039 0.300 1 746 71 71 GLU H H 9.072 0.030 1 747 71 71 GLU HA H 3.389 0.030 1 748 71 71 GLU HB2 H 1.417 0.030 2 749 71 71 GLU HB3 H 1.092 0.030 2 750 71 71 GLU HG2 H 1.350 0.030 2 751 71 71 GLU HG3 H 0.990 0.030 2 752 71 71 GLU C C 176.656 0.300 1 753 71 71 GLU CA C 58.250 0.300 1 754 71 71 GLU CB C 27.400 0.300 1 755 71 71 GLU CG C 31.620 0.300 1 756 71 71 GLU N N 124.718 0.300 1 757 72 72 LYS H H 8.769 0.030 1 758 72 72 LYS HA H 3.969 0.030 1 759 72 72 LYS HB2 H 1.647 0.030 2 760 72 72 LYS HB3 H 1.720 0.030 2 761 72 72 LYS HD2 H 1.533 0.030 1 762 72 72 LYS HD3 H 1.533 0.030 1 763 72 72 LYS HE2 H 2.813 0.030 1 764 72 72 LYS HE3 H 2.813 0.030 1 765 72 72 LYS HG2 H 1.309 0.030 2 766 72 72 LYS HG3 H 1.397 0.030 2 767 72 72 LYS C C 176.462 0.300 1 768 72 72 LYS CA C 56.652 0.300 1 769 72 72 LYS CB C 29.232 0.300 1 770 72 72 LYS CD C 26.239 0.300 1 771 72 72 LYS CE C 39.686 0.300 1 772 72 72 LYS CG C 22.475 0.300 1 773 72 72 LYS N N 116.845 0.300 1 774 73 73 ASN H H 7.394 0.030 1 775 73 73 ASN HA H 4.510 0.030 1 776 73 73 ASN HB2 H 3.488 0.030 2 777 73 73 ASN HB3 H 2.894 0.030 2 778 73 73 ASN HD21 H 8.078 0.030 2 779 73 73 ASN HD22 H 7.086 0.030 2 780 73 73 ASN C C 175.300 0.300 1 781 73 73 ASN CA C 54.395 0.300 1 782 73 73 ASN CB C 34.709 0.300 1 783 73 73 ASN N N 119.374 0.300 1 784 73 73 ASN ND2 N 113.119 0.300 1 785 74 74 THR H H 8.350 0.030 1 786 74 74 THR HA H 3.724 0.030 1 787 74 74 THR HB H 3.777 0.030 1 788 74 74 THR HG2 H 1.023 0.030 1 789 74 74 THR C C 174.362 0.300 1 790 74 74 THR CA C 63.663 0.300 1 791 74 74 THR CB C 65.652 0.300 1 792 74 74 THR CG2 C 20.696 0.300 1 793 74 74 THR N N 111.194 0.300 1 794 75 75 GLU H H 7.257 0.030 1 795 75 75 GLU HA H 3.528 0.030 1 796 75 75 GLU HB2 H 1.982 0.030 2 797 75 75 GLU HB3 H 1.880 0.030 2 798 75 75 GLU HG2 H 2.374 0.030 2 799 75 75 GLU HG3 H 1.894 0.030 2 800 75 75 GLU C C 175.553 0.300 1 801 75 75 GLU CA C 57.212 0.300 1 802 75 75 GLU CB C 27.254 0.300 1 803 75 75 GLU CG C 34.677 0.300 1 804 75 75 GLU N N 122.109 0.300 1 805 76 76 ALA H H 7.470 0.030 1 806 76 76 ALA HA H 3.927 0.030 1 807 76 76 ALA HB H 1.257 0.030 1 808 76 76 ALA C C 178.507 0.300 1 809 76 76 ALA CA C 52.436 0.300 1 810 76 76 ALA CB C 16.089 0.300 1 811 76 76 ALA N N 121.803 0.300 1 812 77 77 ALA H H 7.903 0.030 1 813 77 77 ALA HA H 3.366 0.030 1 814 77 77 ALA HB H 1.125 0.030 1 815 77 77 ALA C C 176.051 0.300 1 816 77 77 ALA CA C 52.431 0.300 1 817 77 77 ALA CB C 16.998 0.300 1 818 77 77 ALA N N 121.200 0.300 1 819 78 78 ARG H H 8.246 0.030 1 820 78 78 ARG HA H 3.408 0.030 1 821 78 78 ARG HB2 H 2.201 0.030 2 822 78 78 ARG HB3 H 1.570 0.030 2 823 78 78 ARG HD2 H 3.159 0.030 2 824 78 78 ARG HD3 H 3.012 0.030 2 825 78 78 ARG HE H 6.940 0.030 1 826 78 78 ARG HG2 H 1.251 0.030 2 827 78 78 ARG HG3 H 1.597 0.030 2 828 78 78 ARG C C 175.327 0.300 1 829 78 78 ARG CA C 57.618 0.300 1 830 78 78 ARG CB C 25.816 0.300 1 831 78 78 ARG CD C 40.631 0.300 1 832 78 78 ARG CG C 23.381 0.300 1 833 78 78 ARG N N 119.545 0.300 1 834 78 78 ARG NE N 82.467 0.300 1 835 79 79 ASP H H 8.045 0.030 1 836 79 79 ASP HA H 4.151 0.030 1 837 79 79 ASP HB2 H 2.510 0.030 2 838 79 79 ASP HB3 H 2.643 0.030 2 839 79 79 ASP C C 176.284 0.300 1 840 79 79 ASP CA C 55.079 0.300 1 841 79 79 ASP CB C 37.022 0.300 1 842 79 79 ASP N N 118.957 0.300 1 843 80 80 ALA H H 7.620 0.030 1 844 80 80 ALA HA H 4.001 0.030 1 845 80 80 ALA HB H 1.454 0.030 1 846 80 80 ALA C C 178.201 0.300 1 847 80 80 ALA CA C 52.964 0.300 1 848 80 80 ALA CB C 15.939 0.300 1 849 80 80 ALA N N 122.720 0.300 1 850 81 81 ILE H H 8.047 0.030 1 851 81 81 ILE HA H 3.465 0.030 1 852 81 81 ILE HB H 1.892 0.030 1 853 81 81 ILE HD1 H 0.567 0.030 1 854 81 81 ILE HG12 H 0.769 0.030 2 855 81 81 ILE HG13 H 1.762 0.030 2 856 81 81 ILE HG2 H 0.641 0.030 1 857 81 81 ILE C C 175.271 0.300 1 858 81 81 ILE CA C 63.267 0.300 1 859 81 81 ILE CB C 35.494 0.300 1 860 81 81 ILE CD1 C 10.973 0.300 1 861 81 81 ILE CG1 C 27.552 0.300 1 862 81 81 ILE CG2 C 14.368 0.300 1 863 81 81 ILE N N 119.303 0.300 1 864 82 82 LEU H H 8.557 0.030 1 865 82 82 LEU HA H 3.895 0.030 1 866 82 82 LEU HB2 H 1.807 0.030 2 867 82 82 LEU HB3 H 1.329 0.030 2 868 82 82 LEU HD1 H 0.792 0.030 1 869 82 82 LEU HD2 H 0.672 0.030 1 870 82 82 LEU HG H 1.676 0.030 1 871 82 82 LEU C C 178.231 0.300 1 872 82 82 LEU CA C 55.308 0.300 1 873 82 82 LEU CB C 38.063 0.300 1 874 82 82 LEU CD1 C 23.160 0.300 2 875 82 82 LEU CD2 C 19.041 0.300 2 876 82 82 LEU CG C 24.489 0.300 1 877 82 82 LEU N N 118.182 0.300 1 878 83 83 ARG H H 7.964 0.030 1 879 83 83 ARG HA H 4.011 0.030 1 880 83 83 ARG HB2 H 1.891 0.030 2 881 83 83 ARG HB3 H 1.841 0.030 2 882 83 83 ARG HD2 H 3.097 0.030 2 883 83 83 ARG HD3 H 3.152 0.030 2 884 83 83 ARG HG2 H 1.452 0.030 2 885 83 83 ARG HG3 H 1.724 0.030 2 886 83 83 ARG C C 176.913 0.300 1 887 83 83 ARG CA C 57.260 0.300 1 888 83 83 ARG CB C 27.624 0.300 1 889 83 83 ARG CD C 41.114 0.300 1 890 83 83 ARG CG C 25.565 0.300 1 891 83 83 ARG N N 121.424 0.300 1 892 84 84 ILE H H 7.291 0.030 1 893 84 84 ILE HA H 3.639 0.030 1 894 84 84 ILE HB H 1.991 0.030 1 895 84 84 ILE HD1 H 0.770 0.030 1 896 84 84 ILE HG12 H 1.027 0.030 2 897 84 84 ILE HG13 H 1.712 0.030 2 898 84 84 ILE HG2 H 0.738 0.030 1 899 84 84 ILE C C 176.073 0.300 1 900 84 84 ILE CA C 62.707 0.300 1 901 84 84 ILE CB C 35.633 0.300 1 902 84 84 ILE CD1 C 11.960 0.300 1 903 84 84 ILE CG1 C 26.429 0.300 1 904 84 84 ILE CG2 C 14.885 0.300 1 905 84 84 ILE N N 120.617 0.300 1 906 85 85 VAL H H 7.824 0.030 1 907 85 85 VAL HA H 3.004 0.030 1 908 85 85 VAL HB H 1.874 0.030 1 909 85 85 VAL HG1 H 0.492 0.030 1 910 85 85 VAL HG2 H 0.811 0.030 1 911 85 85 VAL C C 174.969 0.300 1 912 85 85 VAL CA C 64.530 0.300 1 913 85 85 VAL CB C 29.304 0.300 1 914 85 85 VAL CG1 C 18.485 0.300 2 915 85 85 VAL CG2 C 21.458 0.300 2 916 85 85 VAL N N 118.500 0.300 1 917 86 86 GLY H H 7.966 0.030 1 918 86 86 GLY HA2 H 3.754 0.030 1 919 86 86 GLY HA3 H 3.754 0.030 1 920 86 86 GLY C C 173.926 0.300 1 921 86 86 GLY CA C 44.574 0.300 1 922 86 86 GLY N N 104.938 0.300 1 923 87 87 GLU H H 7.504 0.030 1 924 87 87 GLU HA H 4.018 0.030 1 925 87 87 GLU HB2 H 2.075 0.030 2 926 87 87 GLU HB3 H 1.963 0.030 2 927 87 87 GLU HG2 H 2.115 0.030 2 928 87 87 GLU HG3 H 2.335 0.030 2 929 87 87 GLU C C 176.675 0.300 1 930 87 87 GLU CA C 56.320 0.300 1 931 87 87 GLU CB C 27.336 0.300 1 932 87 87 GLU CG C 34.139 0.300 1 933 87 87 GLU N N 120.487 0.300 1 934 88 88 LEU H H 7.916 0.030 1 935 88 88 LEU HA H 4.045 0.030 1 936 88 88 LEU HB2 H 1.665 0.030 2 937 88 88 LEU HB3 H 1.332 0.030 2 938 88 88 LEU HD1 H 0.720 0.030 1 939 88 88 LEU HD2 H 0.800 0.030 1 940 88 88 LEU HG H 1.811 0.030 1 941 88 88 LEU C C 177.444 0.300 1 942 88 88 LEU CA C 54.715 0.300 1 943 88 88 LEU CB C 39.324 0.300 1 944 88 88 LEU CD1 C 24.418 0.300 2 945 88 88 LEU CD2 C 20.476 0.300 2 946 88 88 LEU CG C 24.183 0.300 1 947 88 88 LEU N N 120.198 0.300 1 948 89 89 GLU H H 8.320 0.030 1 949 89 89 GLU HA H 4.103 0.030 1 950 89 89 GLU HB2 H 2.018 0.030 2 951 89 89 GLU HB3 H 1.966 0.030 2 952 89 89 GLU HG2 H 2.181 0.030 2 953 89 89 GLU HG3 H 2.285 0.030 2 954 89 89 GLU C C 175.594 0.300 1 955 89 89 GLU CA C 55.683 0.300 1 956 89 89 GLU CB C 27.737 0.300 1 957 89 89 GLU CG C 34.115 0.300 1 958 89 89 GLU N N 119.346 0.300 1 959 90 90 GLN H H 7.661 0.030 1 960 90 90 GLN HA H 4.158 0.030 1 961 90 90 GLN HB2 H 2.118 0.030 2 962 90 90 GLN HB3 H 2.008 0.030 2 963 90 90 GLN HE21 H 7.422 0.030 2 964 90 90 GLN HE22 H 6.733 0.030 2 965 90 90 GLN HG2 H 2.375 0.030 1 966 90 90 GLN HG3 H 2.375 0.030 1 967 90 90 GLN C C 174.398 0.300 1 968 90 90 GLN CA C 54.401 0.300 1 969 90 90 GLN CB C 26.651 0.300 1 970 90 90 GLN CG C 31.549 0.300 1 971 90 90 GLN N N 117.539 0.300 1 972 90 90 GLN NE2 N 112.067 0.300 1 973 91 91 MET H H 7.835 0.030 1 974 91 91 MET HA H 4.381 0.030 1 975 91 91 MET HB2 H 2.101 0.030 2 976 91 91 MET HB3 H 2.028 0.030 2 977 91 91 MET HE H 2.015 0.030 1 978 91 91 MET HG2 H 2.532 0.030 2 979 91 91 MET HG3 H 2.635 0.030 2 980 91 91 MET C C 174.118 0.300 1 981 91 91 MET CA C 53.776 0.300 1 982 91 91 MET CB C 30.505 0.300 1 983 91 91 MET CE C 14.627 0.300 1 984 91 91 MET CG C 29.677 0.300 1 985 91 91 MET N N 118.698 0.300 1 986 92 92 SER H H 8.037 0.030 1 987 92 92 SER HA H 4.422 0.030 1 988 92 92 SER HB2 H 3.839 0.030 1 989 92 92 SER HB3 H 3.839 0.030 1 990 92 92 SER C C 172.240 0.300 1 991 92 92 SER CA C 56.279 0.300 1 992 92 92 SER CB C 61.733 0.300 1 993 92 92 SER N N 115.732 0.300 1 994 93 93 GLY H H 8.085 0.030 1 995 93 93 GLY HA2 H 4.013 0.030 2 996 93 93 GLY HA3 H 4.095 0.030 2 997 93 93 GLY C C 169.486 0.300 1 998 93 93 GLY CA C 42.419 0.300 1 999 93 93 GLY N N 110.187 0.300 1 1000 94 94 PRO HA H 4.389 0.030 1 1001 94 94 PRO HB2 H 2.207 0.030 2 1002 94 94 PRO HB3 H 1.886 0.030 2 1003 94 94 PRO HD2 H 3.548 0.030 1 1004 94 94 PRO HD3 H 3.548 0.030 1 1005 94 94 PRO HG2 H 1.930 0.030 1 1006 94 94 PRO HG3 H 1.930 0.030 1 1007 94 94 PRO C C 175.123 0.300 1 1008 94 94 PRO CA C 60.928 0.300 1 1009 94 94 PRO CB C 29.839 0.300 1 1010 94 94 PRO CD C 47.471 0.300 1 1011 94 94 PRO CG C 24.814 0.300 1 1012 95 95 SER H H 8.443 0.030 1 1013 95 95 SER HA H 4.400 0.030 1 1014 95 95 SER HB2 H 3.817 0.030 2 1015 95 95 SER C C 172.356 0.300 1 1016 95 95 SER CA C 56.067 0.300 1 1017 95 95 SER CB C 61.528 0.300 1 1018 95 95 SER N N 115.986 0.300 1 1019 96 96 SER H H 8.233 0.030 1 1020 96 96 SER HA H 4.400 0.030 1 1021 96 96 SER HB2 H 3.784 0.030 2 1022 96 96 SER C C 171.594 0.300 1 1023 96 96 SER CA C 56.049 0.300 1 1024 96 96 SER CB C 61.816 0.300 1 1025 96 96 SER N N 117.475 0.300 1 1026 97 97 GLY H H 7.957 0.030 1 1027 97 97 GLY HA2 H 3.653 0.030 2 1028 97 97 GLY HA3 H 3.700 0.030 2 1029 97 97 GLY C C 176.721 0.300 1 1030 97 97 GLY CA C 43.856 0.300 1 1031 97 97 GLY N N 116.457 0.300 1 stop_ save_