data_11345 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the SWIRM domain of baker's yeast Transcriptional adapter 2 ; _BMRB_accession_number 11345 _BMRB_flat_file_name bmr11345.str _Entry_type original _Submission_date 2010-08-10 _Accession_date 2010-08-10 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yoneyama M. . . 2 Tochio N. . . 3 Koshiba S. . . 4 Tomizawa T. . . 5 Watanabe S. . . 6 Harada T. . . 7 Umehara T. . . 8 Tanaka A. . . 9 Kigawa T. . . 10 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" 525 "13C chemical shifts" 382 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-19 original author . stop_ _Original_release_date 2011-08-19 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the SWIRM domain of baker's yeast Transcriptional adapter 2 ; _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 Yoneyama M. . . 2 Tochio N. . . 3 Koshiba S. . . 4 Tomizawa T. . . 5 Watanabe S. . . 6 Harada T. . . 7 Umehara T. . . 8 Tanaka A. . . 9 Kigawa T. . . 10 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 'Transcriptional adapter 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SWIRM $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 SWIRM _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; GSSGSSGNMTISDIQHAPDY ALLSNDEQQLCIQLKILPKP YLVLKEVMFRELLKTGGNLS KSACRELLNIDPIKANRIYD FFQSQNWM ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ASN 9 MET 10 THR 11 ILE 12 SER 13 ASP 14 ILE 15 GLN 16 HIS 17 ALA 18 PRO 19 ASP 20 TYR 21 ALA 22 LEU 23 LEU 24 SER 25 ASN 26 ASP 27 GLU 28 GLN 29 GLN 30 LEU 31 CYS 32 ILE 33 GLN 34 LEU 35 LYS 36 ILE 37 LEU 38 PRO 39 LYS 40 PRO 41 TYR 42 LEU 43 VAL 44 LEU 45 LYS 46 GLU 47 VAL 48 MET 49 PHE 50 ARG 51 GLU 52 LEU 53 LEU 54 LYS 55 THR 56 GLY 57 GLY 58 ASN 59 LEU 60 SER 61 LYS 62 SER 63 ALA 64 CYS 65 ARG 66 GLU 67 LEU 68 LEU 69 ASN 70 ILE 71 ASP 72 PRO 73 ILE 74 LYS 75 ALA 76 ASN 77 ARG 78 ILE 79 TYR 80 ASP 81 PHE 82 PHE 83 GLN 84 SER 85 GLN 86 ASN 87 TRP 88 MET 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 2ELJ "Solution Structure Of The Swirm Domain Of Baker's Yeast Transcriptional Adapter 2" 100.00 88 100.00 100.00 1.20e-57 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 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 P060216-01 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.3mM sample {U-15N,13C;} 20mM {d-Tris-HCl;} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 90% H2O, 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.3 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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 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 0.9820 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 AVANCE2 _Field_strength 900 _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 $TOPSPIN $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 SWIRM _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 3.983 0.030 1 2 7 7 GLY HA3 H 3.983 0.030 1 3 7 7 GLY C C 173.865 0.300 1 4 7 7 GLY CA C 45.471 0.300 1 5 8 8 ASN H H 8.280 0.030 1 6 8 8 ASN HA H 4.772 0.030 1 7 8 8 ASN HB2 H 2.809 0.030 2 8 8 8 ASN HB3 H 2.728 0.030 2 9 8 8 ASN C C 174.753 0.300 1 10 8 8 ASN CA C 52.979 0.300 1 11 8 8 ASN CB C 39.129 0.300 1 12 8 8 ASN N N 118.749 0.300 1 13 9 9 MET H H 8.273 0.030 1 14 9 9 MET HA H 4.598 0.030 1 15 9 9 MET HB2 H 2.056 0.030 2 16 9 9 MET HB3 H 1.997 0.030 2 17 9 9 MET HE H 2.010 0.030 1 18 9 9 MET HG2 H 2.558 0.030 2 19 9 9 MET HG3 H 2.475 0.030 2 20 9 9 MET C C 175.897 0.300 1 21 9 9 MET CA C 55.784 0.300 1 22 9 9 MET CB C 33.966 0.300 1 23 9 9 MET CE C 17.281 0.300 1 24 9 9 MET CG C 31.860 0.300 1 25 9 9 MET N N 121.477 0.300 1 26 10 10 THR H H 8.873 0.030 1 27 10 10 THR HA H 4.566 0.030 1 28 10 10 THR HB H 4.515 0.030 1 29 10 10 THR HG2 H 1.250 0.030 1 30 10 10 THR C C 175.388 0.300 1 31 10 10 THR CA C 60.664 0.300 1 32 10 10 THR CB C 71.764 0.300 1 33 10 10 THR CG2 C 21.650 0.300 1 34 10 10 THR N N 115.495 0.300 1 35 11 11 ILE H H 8.485 0.030 1 36 11 11 ILE HA H 3.767 0.030 1 37 11 11 ILE HB H 1.822 0.030 1 38 11 11 ILE HD1 H 0.897 0.030 1 39 11 11 ILE HG12 H 1.588 0.030 2 40 11 11 ILE HG13 H 1.123 0.030 2 41 11 11 ILE HG2 H 0.872 0.030 1 42 11 11 ILE C C 177.244 0.300 1 43 11 11 ILE CA C 64.703 0.300 1 44 11 11 ILE CB C 37.865 0.300 1 45 11 11 ILE CD1 C 13.515 0.300 1 46 11 11 ILE CG1 C 28.956 0.300 1 47 11 11 ILE CG2 C 17.051 0.300 1 48 11 11 ILE N N 120.246 0.300 1 49 12 12 SER H H 7.972 0.030 1 50 12 12 SER HA H 4.173 0.030 1 51 12 12 SER HB2 H 3.806 0.030 2 52 12 12 SER HB3 H 3.760 0.030 2 53 12 12 SER C C 176.251 0.300 1 54 12 12 SER CA C 60.823 0.300 1 55 12 12 SER CB C 62.901 0.300 1 56 12 12 SER N N 115.236 0.300 1 57 13 13 ASP H H 7.770 0.030 1 58 13 13 ASP HA H 4.358 0.030 1 59 13 13 ASP HB2 H 2.940 0.030 2 60 13 13 ASP HB3 H 2.647 0.030 2 61 13 13 ASP C C 177.894 0.300 1 62 13 13 ASP CA C 56.875 0.300 1 63 13 13 ASP CB C 41.188 0.300 1 64 13 13 ASP N N 120.961 0.300 1 65 14 14 ILE H H 7.467 0.030 1 66 14 14 ILE HA H 3.662 0.030 1 67 14 14 ILE HB H 1.889 0.030 1 68 14 14 ILE HD1 H 0.748 0.030 1 69 14 14 ILE HG12 H 1.587 0.030 2 70 14 14 ILE HG13 H 1.139 0.030 2 71 14 14 ILE HG2 H 0.918 0.030 1 72 14 14 ILE C C 176.464 0.300 1 73 14 14 ILE CA C 64.633 0.300 1 74 14 14 ILE CB C 38.453 0.300 1 75 14 14 ILE CD1 C 14.190 0.300 1 76 14 14 ILE CG1 C 29.210 0.300 1 77 14 14 ILE CG2 C 17.421 0.300 1 78 14 14 ILE N N 118.873 0.300 1 79 15 15 GLN H H 7.781 0.030 1 80 15 15 GLN HA H 2.216 0.030 1 81 15 15 GLN HB2 H 1.630 0.030 2 82 15 15 GLN HB3 H 1.332 0.030 2 83 15 15 GLN HE21 H 6.796 0.030 1 84 15 15 GLN HE22 H 6.796 0.030 1 85 15 15 GLN HG2 H 2.116 0.030 2 86 15 15 GLN HG3 H 1.829 0.030 2 87 15 15 GLN C C 177.135 0.300 1 88 15 15 GLN CA C 56.906 0.300 1 89 15 15 GLN CB C 28.141 0.300 1 90 15 15 GLN CG C 34.130 0.300 1 91 15 15 GLN N N 114.547 0.300 1 92 15 15 GLN NE2 N 110.582 0.300 1 93 16 16 HIS H H 7.533 0.030 1 94 16 16 HIS HA H 4.596 0.030 1 95 16 16 HIS HB2 H 3.418 0.030 2 96 16 16 HIS HB3 H 2.954 0.030 2 97 16 16 HIS HD2 H 7.105 0.030 1 98 16 16 HIS HE1 H 8.085 0.030 1 99 16 16 HIS C C 174.200 0.300 1 100 16 16 HIS CA C 55.588 0.300 1 101 16 16 HIS CB C 29.434 0.300 1 102 16 16 HIS CD2 C 120.352 0.300 1 103 16 16 HIS CE1 C 137.015 0.300 1 104 16 16 HIS N N 114.181 0.300 1 105 17 17 ALA H H 7.462 0.030 1 106 17 17 ALA HA H 4.667 0.030 1 107 17 17 ALA HB H 1.728 0.030 1 108 17 17 ALA CA C 50.919 0.300 1 109 17 17 ALA CB C 18.675 0.300 1 110 17 17 ALA N N 125.854 0.300 1 111 18 18 PRO HA H 4.409 0.030 1 112 18 18 PRO HB2 H 2.423 0.030 2 113 18 18 PRO HB3 H 1.795 0.030 2 114 18 18 PRO HD2 H 4.010 0.030 2 115 18 18 PRO HD3 H 3.735 0.030 2 116 18 18 PRO HG2 H 2.169 0.030 2 117 18 18 PRO HG3 H 2.135 0.030 2 118 18 18 PRO C C 176.824 0.300 1 119 18 18 PRO CA C 64.440 0.300 1 120 18 18 PRO CB C 32.199 0.300 1 121 18 18 PRO CD C 50.654 0.300 1 122 18 18 PRO CG C 27.917 0.300 1 123 19 19 ASP H H 8.526 0.030 1 124 19 19 ASP HA H 4.295 0.030 1 125 19 19 ASP HB2 H 2.842 0.030 1 126 19 19 ASP HB3 H 2.842 0.030 1 127 19 19 ASP C C 176.551 0.300 1 128 19 19 ASP CA C 57.008 0.300 1 129 19 19 ASP CB C 38.923 0.300 1 130 19 19 ASP N N 114.697 0.300 1 131 20 20 TYR H H 7.880 0.030 1 132 20 20 TYR HA H 3.913 0.030 1 133 20 20 TYR HB2 H 3.473 0.030 2 134 20 20 TYR HB3 H 2.951 0.030 2 135 20 20 TYR HD1 H 6.945 0.030 1 136 20 20 TYR HD2 H 6.945 0.030 1 137 20 20 TYR HE1 H 6.599 0.030 1 138 20 20 TYR HE2 H 6.599 0.030 1 139 20 20 TYR C C 177.598 0.300 1 140 20 20 TYR CA C 62.824 0.300 1 141 20 20 TYR CB C 38.976 0.300 1 142 20 20 TYR CD1 C 134.178 0.300 1 143 20 20 TYR CD2 C 134.178 0.300 1 144 20 20 TYR CE1 C 117.694 0.300 1 145 20 20 TYR CE2 C 117.694 0.300 1 146 20 20 TYR N N 121.150 0.300 1 147 21 21 ALA H H 8.463 0.030 1 148 21 21 ALA HA H 4.057 0.030 1 149 21 21 ALA HB H 1.501 0.030 1 150 21 21 ALA C C 178.180 0.300 1 151 21 21 ALA CA C 53.402 0.300 1 152 21 21 ALA CB C 18.655 0.300 1 153 22 22 LEU H H 7.533 0.030 1 154 22 22 LEU HA H 4.248 0.030 1 155 22 22 LEU HB2 H 1.890 0.030 2 156 22 22 LEU HB3 H 1.656 0.030 2 157 22 22 LEU HD1 H 0.884 0.030 1 158 22 22 LEU HD2 H 0.821 0.030 1 159 22 22 LEU HG H 1.607 0.030 1 160 22 22 LEU C C 177.335 0.300 1 161 22 22 LEU CA C 55.182 0.300 1 162 22 22 LEU CB C 41.600 0.300 1 163 22 22 LEU CD1 C 25.246 0.300 2 164 22 22 LEU CD2 C 22.662 0.300 2 165 22 22 LEU CG C 27.368 0.300 1 166 22 22 LEU N N 116.370 0.300 1 167 23 23 LEU H H 7.209 0.030 1 168 23 23 LEU HA H 4.438 0.030 1 169 23 23 LEU HB2 H 1.853 0.030 2 170 23 23 LEU HB3 H 1.576 0.030 2 171 23 23 LEU HD1 H 0.844 0.030 1 172 23 23 LEU HD2 H 0.913 0.030 1 173 23 23 LEU HG H 1.975 0.030 1 174 23 23 LEU C C 177.059 0.300 1 175 23 23 LEU CA C 53.861 0.300 1 176 23 23 LEU CB C 43.001 0.300 1 177 23 23 LEU CD1 C 26.775 0.300 2 178 23 23 LEU CD2 C 23.308 0.300 2 179 23 23 LEU CG C 27.182 0.300 1 180 23 23 LEU N N 119.962 0.300 1 181 24 24 SER H H 9.419 0.030 1 182 24 24 SER HA H 4.524 0.030 1 183 24 24 SER HB2 H 4.476 0.030 2 184 24 24 SER HB3 H 4.159 0.030 2 185 24 24 SER C C 175.150 0.300 1 186 24 24 SER CA C 57.438 0.300 1 187 24 24 SER CB C 65.313 0.300 1 188 24 24 SER N N 117.850 0.300 1 189 25 25 ASN H H 9.167 0.030 1 190 25 25 ASN HA H 4.315 0.030 1 191 25 25 ASN HB2 H 2.839 0.030 1 192 25 25 ASN HB3 H 2.839 0.030 1 193 25 25 ASN HD21 H 7.650 0.030 2 194 25 25 ASN HD22 H 6.972 0.030 2 195 25 25 ASN C C 177.770 0.300 1 196 25 25 ASN CA C 57.249 0.300 1 197 25 25 ASN CB C 38.387 0.300 1 198 25 25 ASN N N 120.736 0.300 1 199 25 25 ASN ND2 N 112.914 0.300 1 200 26 26 ASP H H 8.457 0.030 1 201 26 26 ASP HA H 4.420 0.030 1 202 26 26 ASP HB2 H 2.733 0.030 2 203 26 26 ASP HB3 H 2.555 0.030 2 204 26 26 ASP C C 179.422 0.300 1 205 26 26 ASP CA C 57.494 0.300 1 206 26 26 ASP CB C 40.158 0.300 1 207 26 26 ASP N N 117.363 0.300 1 208 27 27 GLU H H 7.947 0.030 1 209 27 27 GLU HA H 3.523 0.030 1 210 27 27 GLU HB2 H 2.500 0.030 2 211 27 27 GLU HB3 H 1.748 0.030 2 212 27 27 GLU HG2 H 2.788 0.030 2 213 27 27 GLU HG3 H 2.488 0.030 2 214 27 27 GLU C C 178.016 0.300 1 215 27 27 GLU CA C 59.066 0.300 1 216 27 27 GLU CB C 31.657 0.300 1 217 27 27 GLU CG C 38.428 0.300 1 218 27 27 GLU N N 121.102 0.300 1 219 28 28 GLN H H 8.657 0.030 1 220 28 28 GLN HA H 3.539 0.030 1 221 28 28 GLN HB2 H 2.404 0.030 2 222 28 28 GLN HB3 H 2.000 0.030 2 223 28 28 GLN HE21 H 6.444 0.030 2 224 28 28 GLN HE22 H 6.335 0.030 2 225 28 28 GLN HG2 H 2.411 0.030 2 226 28 28 GLN HG3 H 1.378 0.030 2 227 28 28 GLN C C 178.055 0.300 1 228 28 28 GLN CA C 59.836 0.300 1 229 28 28 GLN CB C 27.083 0.300 1 230 28 28 GLN CG C 34.445 0.300 1 231 28 28 GLN N N 120.600 0.300 1 232 28 28 GLN NE2 N 110.111 0.300 1 233 29 29 GLN H H 7.491 0.030 1 234 29 29 GLN HA H 3.921 0.030 1 235 29 29 GLN HB2 H 2.140 0.030 2 236 29 29 GLN HB3 H 2.065 0.030 2 237 29 29 GLN HE21 H 7.603 0.030 2 238 29 29 GLN HE22 H 6.836 0.030 2 239 29 29 GLN HG2 H 2.502 0.030 1 240 29 29 GLN HG3 H 2.502 0.030 1 241 29 29 GLN C C 178.149 0.300 1 242 29 29 GLN CA C 58.179 0.300 1 243 29 29 GLN CB C 28.163 0.300 1 244 29 29 GLN CG C 33.843 0.300 1 245 29 29 GLN N N 114.244 0.300 1 246 29 29 GLN NE2 N 113.692 0.300 1 247 30 30 LEU H H 7.490 0.030 1 248 30 30 LEU HA H 3.854 0.030 1 249 30 30 LEU HB2 H 1.412 0.030 2 250 30 30 LEU HB3 H 0.783 0.030 2 251 30 30 LEU HD1 H 0.533 0.030 1 252 30 30 LEU HD2 H -0.008 0.030 1 253 30 30 LEU HG H 1.029 0.030 1 254 30 30 LEU C C 178.424 0.300 1 255 30 30 LEU CA C 58.209 0.300 1 256 30 30 LEU CB C 41.173 0.300 1 257 30 30 LEU CD1 C 23.186 0.300 2 258 30 30 LEU CD2 C 25.320 0.300 2 259 30 30 LEU CG C 25.855 0.300 1 260 30 30 LEU N N 122.105 0.300 1 261 31 31 CYS H H 7.996 0.030 1 262 31 31 CYS HA H 3.773 0.030 1 263 31 31 CYS HB2 H 3.406 0.030 2 264 31 31 CYS HB3 H 2.772 0.030 2 265 31 31 CYS C C 177.645 0.300 1 266 31 31 CYS CA C 66.185 0.300 1 267 31 31 CYS CB C 25.865 0.300 1 268 31 31 CYS N N 116.972 0.300 1 269 32 32 ILE H H 7.800 0.030 1 270 32 32 ILE HA H 3.665 0.030 1 271 32 32 ILE HB H 1.912 0.030 1 272 32 32 ILE HD1 H 0.897 0.030 1 273 32 32 ILE HG12 H 1.908 0.030 2 274 32 32 ILE HG13 H 1.017 0.030 2 275 32 32 ILE HG2 H 0.896 0.030 1 276 32 32 ILE C C 178.436 0.300 1 277 32 32 ILE CA C 65.370 0.300 1 278 32 32 ILE CB C 38.368 0.300 1 279 32 32 ILE CD1 C 13.688 0.300 1 280 32 32 ILE CG1 C 29.814 0.300 1 281 32 32 ILE CG2 C 17.294 0.300 1 282 32 32 ILE N N 117.861 0.300 1 283 33 33 GLN H H 8.186 0.030 1 284 33 33 GLN HA H 3.982 0.030 1 285 33 33 GLN HB2 H 2.178 0.030 2 286 33 33 GLN HB3 H 2.101 0.030 2 287 33 33 GLN HE21 H 7.392 0.030 2 288 33 33 GLN HE22 H 6.806 0.030 2 289 33 33 GLN HG2 H 2.552 0.030 2 290 33 33 GLN HG3 H 2.360 0.030 2 291 33 33 GLN C C 178.843 0.300 1 292 33 33 GLN CA C 58.919 0.300 1 293 33 33 GLN CB C 28.494 0.300 1 294 33 33 GLN CG C 33.943 0.300 1 295 33 33 GLN N N 119.944 0.300 1 296 33 33 GLN NE2 N 110.755 0.300 1 297 34 34 LEU H H 8.518 0.030 1 298 34 34 LEU HA H 4.179 0.030 1 299 34 34 LEU HB2 H 1.711 0.030 2 300 34 34 LEU HB3 H 1.397 0.030 2 301 34 34 LEU HD1 H 0.771 0.030 1 302 34 34 LEU HD2 H 0.816 0.030 1 303 34 34 LEU HG H 1.852 0.030 1 304 34 34 LEU C C 175.547 0.300 1 305 34 34 LEU CA C 54.971 0.300 1 306 34 34 LEU CB C 43.001 0.300 1 307 34 34 LEU CD1 C 26.150 0.300 2 308 34 34 LEU CD2 C 22.839 0.300 2 309 34 34 LEU CG C 26.604 0.300 1 310 34 34 LEU N N 115.803 0.300 1 311 35 35 LYS H H 7.933 0.030 1 312 35 35 LYS HA H 3.690 0.030 1 313 35 35 LYS HB2 H 2.180 0.030 2 314 35 35 LYS HB3 H 1.773 0.030 2 315 35 35 LYS HD2 H 1.773 0.030 2 316 35 35 LYS HD3 H 1.588 0.030 2 317 35 35 LYS HE2 H 3.025 0.030 1 318 35 35 LYS HE3 H 3.025 0.030 1 319 35 35 LYS HG2 H 1.432 0.030 2 320 35 35 LYS HG3 H 1.324 0.030 2 321 35 35 LYS C C 174.834 0.300 1 322 35 35 LYS CA C 56.885 0.300 1 323 35 35 LYS CB C 29.011 0.300 1 324 35 35 LYS CD C 29.071 0.300 1 325 35 35 LYS CE C 42.613 0.300 1 326 35 35 LYS CG C 24.711 0.300 1 327 35 35 LYS N N 117.389 0.300 1 328 36 36 ILE H H 7.974 0.030 1 329 36 36 ILE HA H 4.425 0.030 1 330 36 36 ILE HB H 1.545 0.030 1 331 36 36 ILE HD1 H 0.805 0.030 1 332 36 36 ILE HG12 H 1.609 0.030 2 333 36 36 ILE HG13 H 1.071 0.030 2 334 36 36 ILE HG2 H 1.033 0.030 1 335 36 36 ILE C C 173.181 0.300 1 336 36 36 ILE CA C 59.667 0.300 1 337 36 36 ILE CB C 42.043 0.300 1 338 36 36 ILE CD1 C 14.171 0.300 1 339 36 36 ILE CG1 C 26.759 0.300 1 340 36 36 ILE CG2 C 17.217 0.300 1 341 36 36 ILE N N 118.546 0.300 1 342 37 37 LEU H H 8.063 0.030 1 343 37 37 LEU HA H 4.485 0.030 1 344 37 37 LEU HB2 H 1.901 0.030 2 345 37 37 LEU HB3 H 1.565 0.030 2 346 37 37 LEU HD1 H 0.999 0.030 1 347 37 37 LEU HD2 H 0.935 0.030 1 348 37 37 LEU HG H 1.742 0.030 1 349 37 37 LEU C C 174.831 0.300 1 350 37 37 LEU CA C 54.079 0.300 1 351 37 37 LEU CB C 39.974 0.300 1 352 37 37 LEU CD1 C 25.548 0.300 2 353 37 37 LEU CD2 C 23.713 0.300 2 354 37 37 LEU CG C 28.200 0.300 1 355 37 37 LEU N N 122.011 0.300 1 356 38 38 PRO HA H 4.410 0.030 1 357 38 38 PRO HB2 H 2.297 0.030 2 358 38 38 PRO HB3 H 2.156 0.030 2 359 38 38 PRO HD2 H 4.090 0.030 2 360 38 38 PRO HD3 H 3.810 0.030 2 361 38 38 PRO HG2 H 2.206 0.030 2 362 38 38 PRO HG3 H 1.989 0.030 2 363 38 38 PRO CA C 66.753 0.300 1 364 38 38 PRO CB C 32.448 0.300 1 365 38 38 PRO CD C 50.227 0.300 1 366 38 38 PRO CG C 28.590 0.300 1 367 39 39 LYS H H 9.414 0.030 1 368 39 39 LYS HA H 4.304 0.030 1 369 39 39 LYS HB2 H 2.024 0.030 2 370 39 39 LYS HB3 H 1.953 0.030 2 371 39 39 LYS HD2 H 1.727 0.030 1 372 39 39 LYS HD3 H 1.727 0.030 1 373 39 39 LYS HE2 H 2.985 0.030 2 374 39 39 LYS HE3 H 2.879 0.030 2 375 39 39 LYS HG2 H 1.609 0.030 2 376 39 39 LYS HG3 H 1.495 0.030 2 377 39 39 LYS CA C 62.114 0.300 1 378 39 39 LYS CB C 29.365 0.300 1 379 39 39 LYS CD C 29.408 0.300 1 380 39 39 LYS CE C 41.726 0.300 1 381 39 39 LYS CG C 25.896 0.300 1 382 39 39 LYS N N 115.216 0.300 1 383 40 40 PRO HA H 4.265 0.030 1 384 40 40 PRO HB2 H 2.324 0.030 2 385 40 40 PRO HB3 H 1.885 0.030 2 386 40 40 PRO HD2 H 3.687 0.030 2 387 40 40 PRO HD3 H 3.578 0.030 2 388 40 40 PRO HG2 H 2.341 0.030 2 389 40 40 PRO HG3 H 1.998 0.030 2 390 40 40 PRO C C 180.032 0.300 1 391 40 40 PRO CA C 65.961 0.300 1 392 40 40 PRO CB C 30.797 0.300 1 393 40 40 PRO CD C 49.251 0.300 1 394 40 40 PRO CG C 28.212 0.300 1 395 41 41 TYR H H 8.106 0.030 1 396 41 41 TYR HA H 4.089 0.030 1 397 41 41 TYR HB2 H 3.182 0.030 2 398 41 41 TYR HB3 H 3.036 0.030 2 399 41 41 TYR HD1 H 6.745 0.030 1 400 41 41 TYR HD2 H 6.745 0.030 1 401 41 41 TYR HE1 H 6.622 0.030 1 402 41 41 TYR HE2 H 6.622 0.030 1 403 41 41 TYR C C 175.622 0.300 1 404 41 41 TYR CA C 62.026 0.300 1 405 41 41 TYR CB C 37.934 0.300 1 406 41 41 TYR CD1 C 132.933 0.300 1 407 41 41 TYR CD2 C 132.933 0.300 1 408 41 41 TYR CE1 C 116.947 0.300 1 409 41 41 TYR CE2 C 116.947 0.300 1 410 41 41 TYR N N 119.334 0.300 1 411 42 42 LEU H H 8.689 0.030 1 412 42 42 LEU HA H 3.580 0.030 1 413 42 42 LEU HB2 H 2.135 0.030 2 414 42 42 LEU HB3 H 1.372 0.030 2 415 42 42 LEU HD1 H 0.911 0.030 1 416 42 42 LEU HD2 H 0.926 0.030 1 417 42 42 LEU HG H 1.999 0.030 1 418 42 42 LEU C C 180.816 0.300 1 419 42 42 LEU CA C 58.090 0.300 1 420 42 42 LEU CB C 41.251 0.300 1 421 42 42 LEU CD1 C 25.947 0.300 2 422 42 42 LEU CD2 C 22.921 0.300 2 423 42 42 LEU CG C 27.425 0.300 1 424 42 42 LEU N N 121.589 0.300 1 425 43 43 VAL H H 7.878 0.030 1 426 43 43 VAL HA H 3.710 0.030 1 427 43 43 VAL HB H 2.211 0.030 1 428 43 43 VAL HG1 H 0.933 0.030 1 429 43 43 VAL HG2 H 1.036 0.030 1 430 43 43 VAL C C 178.197 0.300 1 431 43 43 VAL CA C 66.763 0.300 1 432 43 43 VAL CB C 31.837 0.300 1 433 43 43 VAL CG1 C 21.187 0.300 2 434 43 43 VAL CG2 C 22.718 0.300 2 435 43 43 VAL N N 120.942 0.300 1 436 44 44 LEU H H 7.602 0.030 1 437 44 44 LEU HA H 3.892 0.030 1 438 44 44 LEU HB2 H 2.135 0.030 2 439 44 44 LEU HB3 H 1.258 0.030 2 440 44 44 LEU HD1 H 0.908 0.030 1 441 44 44 LEU HD2 H 0.878 0.030 1 442 44 44 LEU HG H 2.079 0.030 1 443 44 44 LEU C C 178.416 0.300 1 444 44 44 LEU CA C 57.966 0.300 1 445 44 44 LEU CB C 40.979 0.300 1 446 44 44 LEU CD1 C 23.315 0.300 2 447 44 44 LEU CD2 C 26.339 0.300 2 448 44 44 LEU CG C 26.205 0.300 1 449 44 44 LEU N N 120.855 0.300 1 450 45 45 LYS H H 8.799 0.030 1 451 45 45 LYS HA H 3.794 0.030 1 452 45 45 LYS HB2 H 1.803 0.030 2 453 45 45 LYS HB3 H 1.408 0.030 2 454 45 45 LYS HD2 H 1.842 0.030 2 455 45 45 LYS HD3 H 1.618 0.030 2 456 45 45 LYS HE2 H 2.582 0.030 2 457 45 45 LYS HE3 H 2.412 0.030 2 458 45 45 LYS HG2 H 1.392 0.030 2 459 45 45 LYS HG3 H 1.337 0.030 2 460 45 45 LYS C C 177.700 0.300 1 461 45 45 LYS CA C 59.996 0.300 1 462 45 45 LYS CB C 33.814 0.300 1 463 45 45 LYS CD C 30.957 0.300 1 464 45 45 LYS CE C 42.218 0.300 1 465 45 45 LYS CG C 25.437 0.300 1 466 45 45 LYS N N 120.184 0.300 1 467 46 46 GLU H H 7.646 0.030 1 468 46 46 GLU HA H 4.211 0.030 1 469 46 46 GLU HB2 H 2.200 0.030 1 470 46 46 GLU HB3 H 2.200 0.030 1 471 46 46 GLU HG2 H 2.404 0.030 2 472 46 46 GLU HG3 H 2.287 0.030 2 473 46 46 GLU C C 179.354 0.300 1 474 46 46 GLU CA C 59.553 0.300 1 475 46 46 GLU CB C 29.264 0.300 1 476 46 46 GLU CG C 36.190 0.300 1 477 46 46 GLU N N 118.260 0.300 1 478 47 47 VAL H H 8.217 0.030 1 479 47 47 VAL HA H 3.550 0.030 1 480 47 47 VAL HB H 2.271 0.030 1 481 47 47 VAL HG1 H 0.905 0.030 1 482 47 47 VAL HG2 H 1.099 0.030 1 483 47 47 VAL C C 179.246 0.300 1 484 47 47 VAL CA C 67.080 0.300 1 485 47 47 VAL CB C 31.558 0.300 1 486 47 47 VAL CG1 C 21.511 0.300 2 487 47 47 VAL CG2 C 22.960 0.300 2 488 47 47 VAL N N 121.609 0.300 1 489 48 48 MET H H 8.245 0.030 1 490 48 48 MET HA H 3.881 0.030 1 491 48 48 MET HB2 H 2.145 0.030 2 492 48 48 MET HB3 H 1.225 0.030 2 493 48 48 MET HE H 1.159 0.030 1 494 48 48 MET HG2 H 2.108 0.030 2 495 48 48 MET HG3 H 1.838 0.030 2 496 48 48 MET C C 178.393 0.300 1 497 48 48 MET CA C 58.004 0.300 1 498 48 48 MET CB C 33.057 0.300 1 499 48 48 MET CE C 16.252 0.300 1 500 48 48 MET CG C 32.672 0.300 1 501 48 48 MET N N 119.171 0.300 1 502 49 49 PHE H H 8.577 0.030 1 503 49 49 PHE HA H 4.346 0.030 1 504 49 49 PHE HB2 H 3.146 0.030 2 505 49 49 PHE HB3 H 3.081 0.030 2 506 49 49 PHE HD1 H 7.395 0.030 1 507 49 49 PHE HD2 H 7.395 0.030 1 508 49 49 PHE HE1 H 6.770 0.030 1 509 49 49 PHE HE2 H 6.770 0.030 1 510 49 49 PHE HZ H 5.957 0.030 1 511 49 49 PHE C C 179.248 0.300 1 512 49 49 PHE CA C 63.255 0.300 1 513 49 49 PHE CB C 38.305 0.300 1 514 49 49 PHE CD1 C 131.256 0.300 1 515 49 49 PHE CD2 C 131.256 0.300 1 516 49 49 PHE CE1 C 131.258 0.300 1 517 49 49 PHE CE2 C 131.258 0.300 1 518 49 49 PHE CZ C 129.226 0.300 1 519 49 49 PHE N N 117.363 0.300 1 520 50 50 ARG H H 8.625 0.030 1 521 50 50 ARG HA H 4.126 0.030 1 522 50 50 ARG HB2 H 2.055 0.030 1 523 50 50 ARG HB3 H 2.055 0.030 1 524 50 50 ARG HD2 H 3.266 0.030 1 525 50 50 ARG HD3 H 3.266 0.030 1 526 50 50 ARG HG2 H 1.898 0.030 2 527 50 50 ARG HG3 H 1.654 0.030 2 528 50 50 ARG C C 179.332 0.300 1 529 50 50 ARG CA C 59.861 0.300 1 530 50 50 ARG CB C 30.170 0.300 1 531 50 50 ARG CD C 43.755 0.300 1 532 50 50 ARG CG C 27.699 0.300 1 533 50 50 ARG N N 120.215 0.300 1 534 51 51 GLU H H 8.094 0.030 1 535 51 51 GLU HA H 4.326 0.030 1 536 51 51 GLU HB2 H 2.053 0.030 2 537 51 51 GLU HB3 H 1.919 0.030 2 538 51 51 GLU HG2 H 2.375 0.030 2 539 51 51 GLU HG3 H 2.326 0.030 2 540 51 51 GLU C C 179.879 0.300 1 541 51 51 GLU CA C 58.514 0.300 1 542 51 51 GLU CB C 29.422 0.300 1 543 51 51 GLU CG C 35.122 0.300 1 544 51 51 GLU N N 121.986 0.300 1 545 52 52 LEU H H 8.804 0.030 1 546 52 52 LEU HA H 3.919 0.030 1 547 52 52 LEU HB2 H 2.048 0.030 2 548 52 52 LEU HB3 H 1.567 0.030 2 549 52 52 LEU HD1 H 0.842 0.030 1 550 52 52 LEU HD2 H 0.854 0.030 1 551 52 52 LEU HG H 1.705 0.030 1 552 52 52 LEU C C 179.808 0.300 1 553 52 52 LEU CA C 58.171 0.300 1 554 52 52 LEU CB C 41.604 0.300 1 555 52 52 LEU CD1 C 25.616 0.300 2 556 52 52 LEU CD2 C 24.334 0.300 2 557 52 52 LEU CG C 27.262 0.300 1 558 52 52 LEU N N 121.264 0.300 1 559 53 53 LEU H H 7.949 0.030 1 560 53 53 LEU HA H 4.214 0.030 1 561 53 53 LEU HB2 H 1.885 0.030 2 562 53 53 LEU HB3 H 1.781 0.030 2 563 53 53 LEU HD1 H 0.940 0.030 1 564 53 53 LEU HD2 H 0.940 0.030 1 565 53 53 LEU HG H 1.770 0.030 1 566 53 53 LEU C C 180.220 0.300 1 567 53 53 LEU CA C 57.930 0.300 1 568 53 53 LEU CB C 41.824 0.300 1 569 53 53 LEU CD1 C 24.300 0.300 1 570 53 53 LEU CD2 C 24.300 0.300 1 571 53 53 LEU CG C 27.107 0.300 1 572 53 53 LEU N N 119.989 0.300 1 573 54 54 LYS H H 7.799 0.030 1 574 54 54 LYS HA H 4.110 0.030 1 575 54 54 LYS HB2 H 2.036 0.030 1 576 54 54 LYS HB3 H 2.036 0.030 1 577 54 54 LYS HD2 H 1.728 0.030 1 578 54 54 LYS HD3 H 1.728 0.030 1 579 54 54 LYS HE2 H 2.947 0.030 1 580 54 54 LYS HE3 H 2.947 0.030 1 581 54 54 LYS HG2 H 1.632 0.030 2 582 54 54 LYS HG3 H 1.435 0.030 2 583 54 54 LYS C C 178.718 0.300 1 584 54 54 LYS CA C 59.427 0.300 1 585 54 54 LYS CB C 33.153 0.300 1 586 54 54 LYS CD C 29.509 0.300 1 587 54 54 LYS CE C 41.939 0.300 1 588 54 54 LYS CG C 24.733 0.300 1 589 54 54 LYS N N 120.208 0.300 1 590 55 55 THR H H 8.118 0.030 1 591 55 55 THR HA H 4.461 0.030 1 592 55 55 THR HB H 4.629 0.030 1 593 55 55 THR HG2 H 1.339 0.030 1 594 55 55 THR C C 176.795 0.300 1 595 55 55 THR CA C 61.739 0.300 1 596 55 55 THR CB C 70.815 0.300 1 597 55 55 THR CG2 C 21.860 0.300 1 598 55 55 THR N N 106.295 0.300 1 599 56 56 GLY H H 7.831 0.030 1 600 56 56 GLY HA2 H 4.067 0.030 2 601 56 56 GLY HA3 H 4.002 0.030 2 602 56 56 GLY C C 175.535 0.300 1 603 56 56 GLY CA C 46.810 0.300 1 604 56 56 GLY N N 112.090 0.300 1 605 57 57 GLY H H 8.859 0.030 1 606 57 57 GLY HA2 H 4.310 0.030 2 607 57 57 GLY HA3 H 3.564 0.030 2 608 57 57 GLY C C 173.393 0.300 1 609 57 57 GLY CA C 45.171 0.300 1 610 57 57 GLY N N 106.023 0.300 1 611 58 58 ASN H H 7.435 0.030 1 612 58 58 ASN HA H 4.863 0.030 1 613 58 58 ASN HB2 H 2.837 0.030 2 614 58 58 ASN HB3 H 2.697 0.030 2 615 58 58 ASN HD21 H 7.581 0.030 2 616 58 58 ASN HD22 H 6.919 0.030 2 617 58 58 ASN C C 173.314 0.300 1 618 58 58 ASN CA C 52.450 0.300 1 619 58 58 ASN CB C 39.425 0.300 1 620 58 58 ASN N N 118.854 0.300 1 621 58 58 ASN ND2 N 113.503 0.300 1 622 59 59 LEU H H 8.134 0.030 1 623 59 59 LEU HA H 4.596 0.030 1 624 59 59 LEU HB2 H 1.798 0.030 2 625 59 59 LEU HB3 H 1.262 0.030 2 626 59 59 LEU HD1 H 0.882 0.030 1 627 59 59 LEU HD2 H 0.760 0.030 1 628 59 59 LEU HG H 1.701 0.030 1 629 59 59 LEU C C 174.693 0.300 1 630 59 59 LEU CA C 54.444 0.300 1 631 59 59 LEU CB C 45.165 0.300 1 632 59 59 LEU CD1 C 25.075 0.300 2 633 59 59 LEU CD2 C 26.485 0.300 2 634 59 59 LEU CG C 26.980 0.300 1 635 59 59 LEU N N 125.402 0.300 1 636 60 60 SER H H 8.705 0.030 1 637 60 60 SER HA H 4.659 0.030 1 638 60 60 SER HB2 H 4.315 0.030 2 639 60 60 SER HB3 H 4.022 0.030 2 640 60 60 SER C C 174.430 0.300 1 641 60 60 SER CA C 57.122 0.300 1 642 60 60 SER CB C 65.327 0.300 1 643 60 60 SER N N 124.392 0.300 1 644 61 61 LYS H H 8.787 0.030 1 645 61 61 LYS HA H 2.950 0.030 1 646 61 61 LYS HB2 H 1.477 0.030 2 647 61 61 LYS HB3 H 1.105 0.030 2 648 61 61 LYS HD2 H 1.466 0.030 2 649 61 61 LYS HD3 H 1.403 0.030 2 650 61 61 LYS HE2 H 2.841 0.030 2 651 61 61 LYS HE3 H 2.776 0.030 2 652 61 61 LYS HG2 H 0.755 0.030 2 653 61 61 LYS HG3 H 0.621 0.030 2 654 61 61 LYS C C 179.228 0.300 1 655 61 61 LYS CA C 60.828 0.300 1 656 61 61 LYS CB C 32.249 0.300 1 657 61 61 LYS CD C 29.616 0.300 1 658 61 61 LYS CE C 42.152 0.300 1 659 61 61 LYS CG C 25.642 0.300 1 660 61 61 LYS N N 123.693 0.300 1 661 62 62 SER H H 8.291 0.030 1 662 62 62 SER HA H 3.927 0.030 1 663 62 62 SER HB2 H 3.847 0.030 2 664 62 62 SER HB3 H 3.780 0.030 2 665 62 62 SER C C 176.784 0.300 1 666 62 62 SER CA C 61.193 0.300 1 667 62 62 SER CB C 62.156 0.300 1 668 62 62 SER N N 113.595 0.300 1 669 63 63 ALA H H 7.916 0.030 1 670 63 63 ALA HA H 4.140 0.030 1 671 63 63 ALA HB H 1.502 0.030 1 672 63 63 ALA C C 180.733 0.300 1 673 63 63 ALA CA C 54.796 0.300 1 674 63 63 ALA CB C 18.576 0.300 1 675 63 63 ALA N N 125.776 0.300 1 676 64 64 CYS H H 8.333 0.030 1 677 64 64 CYS HA H 3.903 0.030 1 678 64 64 CYS HB2 H 3.119 0.030 2 679 64 64 CYS HB3 H 2.858 0.030 2 680 64 64 CYS C C 175.341 0.300 1 681 64 64 CYS CA C 62.920 0.300 1 682 64 64 CYS CB C 26.564 0.300 1 683 64 64 CYS N N 119.920 0.300 1 684 65 65 ARG H H 7.739 0.030 1 685 65 65 ARG HA H 3.880 0.030 1 686 65 65 ARG HB2 H 2.125 0.030 2 687 65 65 ARG HB3 H 1.838 0.030 2 688 65 65 ARG HD2 H 3.479 0.030 2 689 65 65 ARG HD3 H 3.113 0.030 2 690 65 65 ARG HG2 H 1.906 0.030 2 691 65 65 ARG HG3 H 1.464 0.030 2 692 65 65 ARG C C 179.419 0.300 1 693 65 65 ARG CA C 60.276 0.300 1 694 65 65 ARG CB C 30.766 0.300 1 695 65 65 ARG CD C 44.525 0.300 1 696 65 65 ARG CG C 28.985 0.300 1 697 65 65 ARG N N 117.738 0.300 1 698 66 66 GLU H H 7.457 0.030 1 699 66 66 GLU HA H 4.053 0.030 1 700 66 66 GLU HB2 H 2.043 0.030 2 701 66 66 GLU HB3 H 2.016 0.030 2 702 66 66 GLU HG2 H 2.368 0.030 2 703 66 66 GLU HG3 H 2.255 0.030 2 704 66 66 GLU C C 177.349 0.300 1 705 66 66 GLU CA C 58.355 0.300 1 706 66 66 GLU CB C 29.818 0.300 1 707 66 66 GLU CG C 36.286 0.300 1 708 66 66 GLU N N 117.032 0.300 1 709 67 67 LEU H H 7.846 0.030 1 710 67 67 LEU HA H 4.085 0.030 1 711 67 67 LEU HB2 H 1.896 0.030 2 712 67 67 LEU HB3 H 1.599 0.030 2 713 67 67 LEU HD1 H 0.807 0.030 1 714 67 67 LEU HD2 H 0.801 0.030 1 715 67 67 LEU HG H 1.396 0.030 1 716 67 67 LEU C C 178.071 0.300 1 717 67 67 LEU CA C 56.928 0.300 1 718 67 67 LEU CB C 43.948 0.300 1 719 67 67 LEU CD1 C 25.918 0.300 2 720 67 67 LEU CD2 C 23.226 0.300 2 721 67 67 LEU CG C 26.616 0.300 1 722 67 67 LEU N N 119.830 0.300 1 723 68 68 LEU H H 7.984 0.030 1 724 68 68 LEU HA H 4.106 0.030 1 725 68 68 LEU HB2 H 1.881 0.030 2 726 68 68 LEU HB3 H 1.290 0.030 2 727 68 68 LEU HD1 H 0.835 0.030 1 728 68 68 LEU HD2 H 0.743 0.030 1 729 68 68 LEU HG H 2.105 0.030 1 730 68 68 LEU C C 176.943 0.300 1 731 68 68 LEU CA C 55.764 0.300 1 732 68 68 LEU CB C 42.196 0.300 1 733 68 68 LEU CD1 C 26.068 0.300 2 734 68 68 LEU CD2 C 21.691 0.300 2 735 68 68 LEU CG C 26.108 0.300 1 736 68 68 LEU N N 113.879 0.300 1 737 69 69 ASN H H 7.995 0.030 1 738 69 69 ASN HA H 4.536 0.030 1 739 69 69 ASN HB2 H 3.100 0.030 2 740 69 69 ASN HB3 H 2.513 0.030 2 741 69 69 ASN HD21 H 7.503 0.030 2 742 69 69 ASN HD22 H 6.735 0.030 2 743 69 69 ASN CA C 53.690 0.300 1 744 69 69 ASN CB C 37.341 0.300 1 745 69 69 ASN ND2 N 111.458 0.300 1 746 70 70 ILE H H 7.784 0.030 1 747 70 70 ILE HA H 4.684 0.030 1 748 70 70 ILE HB H 2.019 0.030 1 749 70 70 ILE HD1 H 0.726 0.030 1 750 70 70 ILE HG12 H 1.523 0.030 2 751 70 70 ILE HG13 H 0.896 0.030 2 752 70 70 ILE HG2 H 0.857 0.030 1 753 70 70 ILE CA C 59.190 0.300 1 754 70 70 ILE CB C 42.191 0.300 1 755 70 70 ILE CD1 C 14.659 0.300 1 756 70 70 ILE CG1 C 25.137 0.300 1 757 70 70 ILE CG2 C 17.261 0.300 1 758 70 70 ILE N N 112.274 0.300 1 759 71 71 ASP H H 8.228 0.030 1 760 71 71 ASP HA H 4.684 0.030 1 761 71 71 ASP HB2 H 2.815 0.030 2 762 71 71 ASP HB3 H 2.509 0.030 2 763 71 71 ASP CA C 52.917 0.300 1 764 71 71 ASP CB C 42.423 0.300 1 765 71 71 ASP N N 122.608 0.300 1 766 72 72 PRO HA H 4.172 0.030 1 767 72 72 PRO HB2 H 2.296 0.030 2 768 72 72 PRO HB3 H 2.005 0.030 2 769 72 72 PRO HD2 H 3.983 0.030 2 770 72 72 PRO HD3 H 3.839 0.030 2 771 72 72 PRO HG2 H 2.108 0.030 1 772 72 72 PRO HG3 H 2.108 0.030 1 773 72 72 PRO C C 177.739 0.300 1 774 72 72 PRO CA C 65.536 0.300 1 775 72 72 PRO CB C 32.544 0.300 1 776 72 72 PRO CD C 51.116 0.300 1 777 72 72 PRO CG C 27.553 0.300 1 778 73 73 ILE H H 8.057 0.030 1 779 73 73 ILE HA H 3.822 0.030 1 780 73 73 ILE HB H 2.007 0.030 1 781 73 73 ILE HD1 H 0.890 0.030 1 782 73 73 ILE HG12 H 1.587 0.030 2 783 73 73 ILE HG13 H 1.336 0.030 2 784 73 73 ILE HG2 H 0.905 0.030 1 785 73 73 ILE C C 179.705 0.300 1 786 73 73 ILE CA C 64.247 0.300 1 787 73 73 ILE CB C 36.927 0.300 1 788 73 73 ILE CD1 C 12.141 0.300 1 789 73 73 ILE CG1 C 28.960 0.300 1 790 73 73 ILE CG2 C 17.419 0.300 1 791 73 73 ILE N N 116.869 0.300 1 792 74 74 LYS H H 7.546 0.030 1 793 74 74 LYS HA H 4.015 0.030 1 794 74 74 LYS HB2 H 2.114 0.030 2 795 74 74 LYS HB3 H 1.660 0.030 2 796 74 74 LYS HD2 H 1.723 0.030 1 797 74 74 LYS HD3 H 1.723 0.030 1 798 74 74 LYS HE2 H 3.126 0.030 2 799 74 74 LYS HE3 H 3.076 0.030 2 800 74 74 LYS HG2 H 1.680 0.030 2 801 74 74 LYS HG3 H 1.415 0.030 2 802 74 74 LYS C C 178.145 0.300 1 803 74 74 LYS CA C 59.871 0.300 1 804 74 74 LYS CB C 32.949 0.300 1 805 74 74 LYS CD C 30.024 0.300 1 806 74 74 LYS CE C 42.603 0.300 1 807 74 74 LYS CG C 26.919 0.300 1 808 74 74 LYS N N 119.489 0.300 1 809 75 75 ALA H H 8.274 0.030 1 810 75 75 ALA HA H 3.804 0.030 1 811 75 75 ALA HB H 1.458 0.030 1 812 75 75 ALA C C 178.722 0.300 1 813 75 75 ALA CA C 55.958 0.300 1 814 75 75 ALA CB C 18.896 0.300 1 815 75 75 ALA N N 121.254 0.300 1 816 76 76 ASN H H 8.382 0.030 1 817 76 76 ASN HA H 4.306 0.030 1 818 76 76 ASN HB2 H 3.011 0.030 2 819 76 76 ASN HB3 H 2.942 0.030 2 820 76 76 ASN HD21 H 7.364 0.030 2 821 76 76 ASN HD22 H 6.712 0.030 2 822 76 76 ASN C C 177.395 0.300 1 823 76 76 ASN CA C 55.500 0.300 1 824 76 76 ASN CB C 37.523 0.300 1 825 76 76 ASN N N 115.957 0.300 1 826 76 76 ASN ND2 N 107.952 0.300 1 827 77 77 ARG H H 7.571 0.030 1 828 77 77 ARG HA H 4.352 0.030 1 829 77 77 ARG HB2 H 2.105 0.030 2 830 77 77 ARG HB3 H 2.017 0.030 2 831 77 77 ARG HD2 H 3.399 0.030 2 832 77 77 ARG HD3 H 3.207 0.030 2 833 77 77 ARG HG2 H 1.845 0.030 2 834 77 77 ARG HG3 H 1.731 0.030 2 835 77 77 ARG C C 179.729 0.300 1 836 77 77 ARG CA C 58.200 0.300 1 837 77 77 ARG CB C 29.613 0.300 1 838 77 77 ARG CD C 42.494 0.300 1 839 77 77 ARG CG C 27.353 0.300 1 840 77 77 ARG N N 118.412 0.300 1 841 78 78 ILE H H 8.403 0.030 1 842 78 78 ILE HA H 3.832 0.030 1 843 78 78 ILE HB H 1.997 0.030 1 844 78 78 ILE HD1 H 0.793 0.030 1 845 78 78 ILE HG12 H 1.879 0.030 2 846 78 78 ILE HG13 H 1.014 0.030 2 847 78 78 ILE HG2 H 0.914 0.030 1 848 78 78 ILE C C 177.221 0.300 1 849 78 78 ILE CA C 66.213 0.300 1 850 78 78 ILE CB C 37.504 0.300 1 851 78 78 ILE CD1 C 13.379 0.300 1 852 78 78 ILE CG1 C 30.545 0.300 1 853 78 78 ILE CG2 C 17.419 0.300 1 854 78 78 ILE N N 123.167 0.300 1 855 79 79 TYR H H 8.648 0.030 1 856 79 79 TYR HA H 3.728 0.030 1 857 79 79 TYR HB2 H 3.385 0.030 1 858 79 79 TYR HB3 H 3.385 0.030 1 859 79 79 TYR HD1 H 7.113 0.030 1 860 79 79 TYR HD2 H 7.113 0.030 1 861 79 79 TYR HE1 H 6.659 0.030 1 862 79 79 TYR HE2 H 6.659 0.030 1 863 79 79 TYR C C 177.489 0.300 1 864 79 79 TYR CA C 63.272 0.300 1 865 79 79 TYR CB C 37.951 0.300 1 866 79 79 TYR CD1 C 133.200 0.300 1 867 79 79 TYR CD2 C 133.200 0.300 1 868 79 79 TYR CE1 C 117.916 0.300 1 869 79 79 TYR CE2 C 117.916 0.300 1 870 79 79 TYR N N 122.877 0.300 1 871 80 80 ASP H H 8.423 0.030 1 872 80 80 ASP HA H 4.471 0.030 1 873 80 80 ASP HB2 H 2.920 0.030 2 874 80 80 ASP HB3 H 2.836 0.030 2 875 80 80 ASP C C 179.232 0.300 1 876 80 80 ASP CA C 57.368 0.300 1 877 80 80 ASP CB C 40.158 0.300 1 878 80 80 ASP N N 118.436 0.300 1 879 81 81 PHE H H 8.701 0.030 1 880 81 81 PHE HA H 4.306 0.030 1 881 81 81 PHE HB2 H 3.539 0.030 2 882 81 81 PHE HB3 H 3.254 0.030 2 883 81 81 PHE HD1 H 7.133 0.030 1 884 81 81 PHE HD2 H 7.133 0.030 1 885 81 81 PHE HE1 H 7.209 0.030 1 886 81 81 PHE HE2 H 7.209 0.030 1 887 81 81 PHE HZ H 6.580 0.030 1 888 81 81 PHE C C 177.631 0.300 1 889 81 81 PHE CA C 61.299 0.300 1 890 81 81 PHE CB C 39.648 0.300 1 891 81 81 PHE CD1 C 131.961 0.300 1 892 81 81 PHE CD2 C 131.961 0.300 1 893 81 81 PHE CE1 C 131.961 0.300 1 894 81 81 PHE CE2 C 131.961 0.300 1 895 81 81 PHE CZ C 127.874 0.300 1 896 81 81 PHE N N 123.509 0.300 1 897 82 82 PHE H H 9.031 0.030 1 898 82 82 PHE HA H 3.743 0.030 1 899 82 82 PHE HB2 H 3.606 0.030 2 900 82 82 PHE HB3 H 2.603 0.030 2 901 82 82 PHE HD1 H 7.344 0.030 1 902 82 82 PHE HD2 H 7.344 0.030 1 903 82 82 PHE HE1 H 6.760 0.030 1 904 82 82 PHE HE2 H 6.760 0.030 1 905 82 82 PHE HZ H 7.235 0.030 1 906 82 82 PHE C C 178.940 0.300 1 907 82 82 PHE CA C 61.815 0.300 1 908 82 82 PHE CB C 39.585 0.300 1 909 82 82 PHE CD1 C 131.246 0.300 1 910 82 82 PHE CD2 C 131.246 0.300 1 911 82 82 PHE CE1 C 131.390 0.300 1 912 82 82 PHE CE2 C 131.390 0.300 1 913 82 82 PHE CZ C 131.122 0.300 1 914 82 82 PHE N N 122.190 0.300 1 915 83 83 GLN H H 7.900 0.030 1 916 83 83 GLN HA H 4.140 0.030 1 917 83 83 GLN HB2 H 2.196 0.030 2 918 83 83 GLN HB3 H 2.126 0.030 2 919 83 83 GLN HE21 H 7.315 0.030 2 920 83 83 GLN HE22 H 6.951 0.030 2 921 83 83 GLN HG2 H 2.404 0.030 2 922 83 83 GLN HG3 H 2.127 0.030 2 923 83 83 GLN C C 180.153 0.300 1 924 83 83 GLN CA C 59.482 0.300 1 925 83 83 GLN CB C 28.501 0.300 1 926 83 83 GLN CG C 34.617 0.300 1 927 83 83 GLN N N 116.460 0.300 1 928 83 83 GLN NE2 N 112.648 0.300 1 929 84 84 SER H H 8.462 0.030 1 930 84 84 SER HA H 4.117 0.030 1 931 84 84 SER HB2 H 3.876 0.030 1 932 84 84 SER HB3 H 3.876 0.030 1 933 84 84 SER C C 175.616 0.300 1 934 84 84 SER CA C 61.387 0.300 1 935 84 84 SER CB C 62.720 0.300 1 936 84 84 SER N N 118.343 0.300 1 937 85 85 GLN H H 7.162 0.030 1 938 85 85 GLN HA H 3.486 0.030 1 939 85 85 GLN HB2 H 0.397 0.030 2 940 85 85 GLN HB3 H -0.117 0.030 2 941 85 85 GLN HE21 H 7.011 0.030 2 942 85 85 GLN HE22 H 5.986 0.030 2 943 85 85 GLN HG2 H 0.580 0.030 2 944 85 85 GLN HG3 H -0.249 0.030 2 945 85 85 GLN C C 174.660 0.300 1 946 85 85 GLN CA C 54.477 0.300 1 947 85 85 GLN CB C 26.976 0.300 1 948 85 85 GLN CG C 32.716 0.300 1 949 85 85 GLN N N 118.261 0.300 1 950 85 85 GLN NE2 N 115.902 0.300 1 951 86 86 ASN H H 7.811 0.030 1 952 86 86 ASN HA H 4.474 0.030 1 953 86 86 ASN HB2 H 3.118 0.030 2 954 86 86 ASN HB3 H 2.882 0.030 2 955 86 86 ASN HD21 H 7.461 0.030 2 956 86 86 ASN HD22 H 6.764 0.030 2 957 86 86 ASN C C 175.515 0.300 1 958 86 86 ASN CA C 54.675 0.300 1 959 86 86 ASN CB C 36.826 0.300 1 960 86 86 ASN N N 112.557 0.300 1 961 86 86 ASN ND2 N 112.401 0.300 1 962 87 87 TRP H H 8.014 0.030 1 963 87 87 TRP HA H 4.901 0.030 1 964 87 87 TRP HB2 H 3.223 0.030 2 965 87 87 TRP HB3 H 2.843 0.030 2 966 87 87 TRP HD1 H 6.831 0.030 1 967 87 87 TRP HE1 H 9.872 0.030 1 968 87 87 TRP HE3 H 5.329 0.030 1 969 87 87 TRP HH2 H 7.398 0.030 1 970 87 87 TRP HZ2 H 7.435 0.030 1 971 87 87 TRP HZ3 H 6.815 0.030 1 972 87 87 TRP C C 175.124 0.300 1 973 87 87 TRP CA C 55.324 0.300 1 974 87 87 TRP CB C 30.699 0.300 1 975 87 87 TRP CD1 C 124.276 0.300 1 976 87 87 TRP CE3 C 120.468 0.300 1 977 87 87 TRP CH2 C 124.311 0.300 1 978 87 87 TRP CZ2 C 114.124 0.300 1 979 87 87 TRP CZ3 C 121.714 0.300 1 980 87 87 TRP N N 117.940 0.300 1 981 87 87 TRP NE1 N 127.222 0.300 1 982 88 88 MET H H 7.658 0.030 1 983 88 88 MET HA H 4.295 0.030 1 984 88 88 MET HB2 H 2.067 0.030 2 985 88 88 MET HB3 H 2.014 0.030 2 986 88 88 MET HE H 1.539 0.030 1 987 88 88 MET HG2 H 2.269 0.030 1 988 88 88 MET HG3 H 2.269 0.030 1 989 88 88 MET C C 179.152 0.300 1 990 88 88 MET CA C 56.740 0.300 1 991 88 88 MET CB C 34.937 0.300 1 992 88 88 MET CE C 17.578 0.300 1 993 88 88 MET CG C 32.179 0.300 1 994 88 88 MET N N 120.650 0.300 1 stop_ save_