data_18090 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the yeast Sti1 DP1 domain ; _BMRB_accession_number 18090 _BMRB_flat_file_name bmr18090.str _Entry_type original _Submission_date 2011-11-17 _Accession_date 2011-11-17 _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 Schmid Andreas B. . 2 Lagleder Stephan . . 3 Graewert Melissa A. . 4 Roehl Alina . . 5 Hagn Franz . . 6 Wandinger Sebastian K. . 7 Cox Marc B. . 8 Demmer Oliver . . 9 Richter Klaus . . 10 Groll Michael . . 11 Kessler Horst . . 12 Buchner Johannes . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 448 "13C chemical shifts" 321 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-15 update BMRB 'update entry citation' 2012-01-11 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18091 'yeast Sti1 DP2 domain' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'The architecture of functional modules in the Hsp90 co-chaperone Sti1/Hop.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22227520 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schmid Andreas B. . 2 Lagleder Stephan . . 3 Grawert 'Melissa Ann' . . 4 Rohl Alina . . 5 Hagn Franz . . 6 Wandinger Sebastian K. . 7 Cox Marc B. . 8 Demmer Oliver . . 9 Richter Klaus . . 10 Groll Michael . . 11 Kessler Horst . . 12 Buchner Johannes . . stop_ _Journal_abbreviation 'EMBO J.' _Journal_name_full 'The EMBO journal' _Journal_volume 31 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1506 _Page_last 1517 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DP1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DP1 $DP1 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_DP1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DP1 _Molecular_mass 7935.323 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; QPDLGLTQLFADPNLIENLK KNPKTSEMMKDPQLVAKLIG YKQNPQAIGQDLFTDPRLMT IMATLMGVDLN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 127 GLN 2 128 PRO 3 129 ASP 4 130 LEU 5 131 GLY 6 132 LEU 7 133 THR 8 134 GLN 9 135 LEU 10 136 PHE 11 137 ALA 12 138 ASP 13 139 PRO 14 140 ASN 15 141 LEU 16 142 ILE 17 143 GLU 18 144 ASN 19 145 LEU 20 146 LYS 21 147 LYS 22 148 ASN 23 149 PRO 24 150 LYS 25 151 THR 26 152 SER 27 153 GLU 28 154 MET 29 155 MET 30 156 LYS 31 157 ASP 32 158 PRO 33 159 GLN 34 160 LEU 35 161 VAL 36 162 ALA 37 163 LYS 38 164 LEU 39 165 ILE 40 166 GLY 41 167 TYR 42 168 LYS 43 169 GLN 44 170 ASN 45 171 PRO 46 172 GLN 47 173 ALA 48 174 ILE 49 175 GLY 50 176 GLN 51 177 ASP 52 178 LEU 53 179 PHE 54 180 THR 55 181 ASP 56 182 PRO 57 183 ARG 58 184 LEU 59 185 MET 60 186 THR 61 187 ILE 62 188 MET 63 189 ALA 64 190 THR 65 191 LEU 66 192 MET 67 193 GLY 68 194 VAL 69 195 ASP 70 196 LEU 71 197 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 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 2LLV "Solution Structure Of The Yeast Sti1 Dp1 Domain" 100.00 71 100.00 100.00 1.00e-41 DBJ GAA26351 "K7_Sti1p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 589 100.00 100.00 1.83e-40 EMBL CAA60743 "STI1 heat shock protein [Saccharomyces cerevisiae]" 100.00 589 100.00 100.00 1.83e-40 EMBL CAA99217 "STI1 [Saccharomyces cerevisiae]" 100.00 589 100.00 100.00 1.83e-40 GB AAA35121 "heat shock protein STI1 [Saccharomyces cerevisiae]" 100.00 589 100.00 100.00 1.83e-40 GB AHY77333 "Sti1p [Saccharomyces cerevisiae YJM993]" 100.00 589 98.59 98.59 1.57e-39 GB AJP41564 "Sti1p [Saccharomyces cerevisiae YJM1078]" 100.00 589 98.59 98.59 1.57e-39 GB AJT70985 "Sti1p [Saccharomyces cerevisiae YJM189]" 100.00 589 98.59 98.59 1.57e-39 GB AJT71475 "Sti1p [Saccharomyces cerevisiae YJM193]" 100.00 589 98.59 98.59 1.57e-39 REF NP_014670 "Hsp90 cochaperone STI1 [Saccharomyces cerevisiae S288c]" 100.00 589 100.00 100.00 1.83e-40 SP P15705 "RecName: Full=Heat shock protein STI1" 100.00 589 100.00 100.00 1.83e-40 TPG DAA10809 "TPA: Hsp90 cochaperone STI1 [Saccharomyces cerevisiae S288c]" 100.00 589 100.00 100.00 1.83e-40 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $DP1 'Baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae STI1 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 $DP1 'recombinant technology' . Escherichia coli 'BL21 (DE3)' PET28A stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $DP1 . mM 0.5 3 '[U-99% 13C; U-99% 15N]' 'potassium chloride' 50 mM . . 'natural abundance' 'potassium phosphate' 50 mM . . 'natural abundance' 'sodium azide' 0.2 w/v . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DP1 0.5 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.2 w/v 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DP1 0.5 mM '[U-99% 15N]' 'potassium chloride' 50 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.2 w/v 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Tho' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNHA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_CNH_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CNH NOESY' _Sample_label $sample_1 save_ save_3D_CCH_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH NOESY' _Sample_label $sample_1 save_ save_3D_NNH_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NNH NOESY' _Sample_label $sample_3 save_ save_2D_HBCBCGCDHD_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDHD' _Sample_label $sample_1 save_ save_2D_HBCBCGCDCEHE_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDCEHE' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC-IPAP_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC-IPAP' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.35 . M pH 7.5 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HN(CA)CO' '3D HN(CO)CA' '3D HNCA' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D C(CO)NH' '3D HNHA' '3D HNHB' '2D HBCBCGCDHD' '2D HBCBCGCDCEHE' stop_ loop_ _Sample_label $sample_3 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DP1 _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 1 127 1 GLN H H 8.34 0.02 1 2 127 1 GLN HA H 4.47 0.02 1 3 127 1 GLN HB2 H 1.97 0.02 1 4 127 1 GLN HB3 H 1.80 0.02 1 5 127 1 GLN HG2 H 2.23 0.02 1 6 127 1 GLN HG3 H 2.23 0.02 1 7 127 1 GLN HE21 H 6.78 0.02 1 8 127 1 GLN HE22 H 7.53 0.02 1 9 127 1 GLN C C 173.99 0.05 1 10 127 1 GLN CA C 53.41 0.05 1 11 127 1 GLN CB C 28.60 0.05 1 12 127 1 GLN CG C 33.47 0.05 1 13 127 1 GLN N N 122.72 0.05 1 14 127 1 GLN NE2 N 112.59 0.05 1 15 128 2 PRO HA H 4.22 0.02 1 16 128 2 PRO HB2 H 1.74 0.02 1 17 128 2 PRO HB3 H 2.10 0.02 1 18 128 2 PRO HG2 H 1.84 0.02 1 19 128 2 PRO HG3 H 1.84 0.02 1 20 128 2 PRO HD2 H 3.62 0.02 2 21 128 2 PRO HD3 H 3.56 0.02 2 22 128 2 PRO CA C 63.32 0.05 1 23 128 2 PRO CB C 31.68 0.05 1 24 128 2 PRO CG C 27.32 0.05 1 25 128 2 PRO CD C 50.49 0.05 1 26 129 3 ASP H H 8.31 0.02 1 27 129 3 ASP HA H 4.40 0.02 1 28 129 3 ASP HB2 H 2.52 0.02 1 29 129 3 ASP HB3 H 2.52 0.02 1 30 129 3 ASP C C 176.12 0.05 1 31 129 3 ASP CA C 54.05 0.05 1 32 129 3 ASP CB C 40.77 0.05 1 33 129 3 ASP N N 119.32 0.05 1 34 130 4 LEU H H 8.08 0.02 1 35 130 4 LEU HA H 4.13 0.02 1 36 130 4 LEU HB2 H 1.44 0.02 1 37 130 4 LEU HB3 H 1.52 0.02 1 38 130 4 LEU HG H 1.45 0.02 1 39 130 4 LEU HD1 H 0.74 0.02 1 40 130 4 LEU HD2 H 0.68 0.02 1 41 130 4 LEU C C 177.28 0.05 1 42 130 4 LEU CA C 55.35 0.05 1 43 130 4 LEU CB C 41.49 0.05 1 44 130 4 LEU CG C 26.87 0.05 1 45 130 4 LEU CD1 C 25.10 0.05 1 46 130 4 LEU CD2 C 23.40 0.05 1 47 130 4 LEU N N 122.28 0.05 1 48 131 5 GLY H H 8.18 0.02 1 49 131 5 GLY HA2 H 3.74 0.02 1 50 131 5 GLY HA3 H 3.74 0.02 1 51 131 5 GLY C C 175.12 0.05 1 52 131 5 GLY CA C 45.30 0.05 1 53 131 5 GLY N N 107.83 0.05 1 54 132 6 LEU H H 8.15 0.02 1 55 132 6 LEU HA H 3.87 0.02 1 56 132 6 LEU HB2 H 1.37 0.02 1 57 132 6 LEU HB3 H 1.48 0.02 1 58 132 6 LEU HG H 1.41 0.02 1 59 132 6 LEU HD1 H 0.62 0.02 1 60 132 6 LEU HD2 H 0.55 0.02 1 61 132 6 LEU C C 178.00 0.05 1 62 132 6 LEU CA C 57.18 0.05 1 63 132 6 LEU CB C 41.87 0.05 1 64 132 6 LEU CG C 26.81 0.05 1 65 132 6 LEU CD1 C 24.12 0.05 1 66 132 6 LEU CD2 C 23.92 0.05 1 67 132 6 LEU N N 121.08 0.05 1 68 133 7 THR H H 7.97 0.02 1 69 133 7 THR HA H 3.73 0.02 1 70 133 7 THR HB H 4.03 0.02 1 71 133 7 THR HG2 H 1.08 0.02 1 72 133 7 THR C C 176.53 0.05 1 73 133 7 THR CA C 65.94 0.05 1 74 133 7 THR CB C 68.13 0.05 1 75 133 7 THR CG2 C 21.92 0.05 1 76 133 7 THR N N 111.58 0.05 1 77 134 8 GLN H H 7.89 0.02 1 78 134 8 GLN HA H 3.99 0.02 1 79 134 8 GLN HB2 H 1.93 0.02 1 80 134 8 GLN HB3 H 1.93 0.02 1 81 134 8 GLN HG2 H 2.26 0.02 1 82 134 8 GLN HG3 H 2.26 0.02 1 83 134 8 GLN HE21 H 6.75 0.02 1 84 134 8 GLN HE22 H 7.41 0.02 1 85 134 8 GLN C C 178.19 0.05 1 86 134 8 GLN CA C 57.93 0.05 1 87 134 8 GLN CB C 27.85 0.05 1 88 134 8 GLN CG C 33.97 0.05 1 89 134 8 GLN N N 119.49 0.05 1 90 134 8 GLN NE2 N 112.15 0.05 1 91 135 9 LEU H H 7.60 0.02 1 92 135 9 LEU HA H 3.82 0.02 1 93 135 9 LEU HB2 H 1.03 0.02 1 94 135 9 LEU HB3 H 1.40 0.02 1 95 135 9 LEU HG H 1.40 0.02 1 96 135 9 LEU HD1 H 0.54 0.02 2 97 135 9 LEU HD2 H 0.62 0.02 2 98 135 9 LEU C C 177.81 0.05 1 99 135 9 LEU CA C 57.47 0.05 1 100 135 9 LEU CB C 41.64 0.05 1 101 135 9 LEU CG C 26.40 0.05 1 102 135 9 LEU CD1 C 23.92 0.05 2 103 135 9 LEU CD2 C 25.65 0.05 2 104 135 9 LEU N N 120.17 0.05 1 105 136 10 PHE H H 7.41 0.02 1 106 136 10 PHE HA H 4.38 0.02 1 107 136 10 PHE HB2 H 2.62 0.02 1 108 136 10 PHE HB3 H 3.15 0.02 1 109 136 10 PHE HD1 H 7.13 0.02 1 110 136 10 PHE HD2 H 7.13 0.02 1 111 136 10 PHE HE1 H 6.94 0.02 1 112 136 10 PHE HE2 H 6.94 0.02 1 113 136 10 PHE HZ H 6.89 0.02 1 114 136 10 PHE C C 174.99 0.05 1 115 136 10 PHE CA C 58.45 0.05 1 116 136 10 PHE CB C 38.57 0.05 1 117 136 10 PHE CD1 C 131.50 0.05 1 118 136 10 PHE CD2 C 131.50 0.05 1 119 136 10 PHE CE1 C 130.44 0.05 1 120 136 10 PHE CE2 C 130.44 0.05 1 121 136 10 PHE CZ C 129.08 0.05 1 122 136 10 PHE N N 111.95 0.05 1 123 137 11 ALA H H 7.33 0.02 1 124 137 11 ALA HA H 4.13 0.02 1 125 137 11 ALA HB H 1.36 0.02 1 126 137 11 ALA C C 177.09 0.05 1 127 137 11 ALA CA C 52.58 0.05 1 128 137 11 ALA CB C 18.66 0.05 1 129 137 11 ALA N N 120.23 0.05 1 130 138 12 ASP H H 6.98 0.02 1 131 138 12 ASP HA H 4.51 0.02 1 132 138 12 ASP HB2 H 2.61 0.02 1 133 138 12 ASP HB3 H 2.55 0.02 1 134 138 12 ASP C C 176.37 0.05 1 135 138 12 ASP CA C 51.96 0.05 1 136 138 12 ASP CB C 41.99 0.05 1 137 138 12 ASP N N 119.83 0.05 1 138 139 13 PRO HA H 4.26 0.02 1 139 139 13 PRO HB2 H 2.25 0.02 2 140 139 13 PRO HB3 H 1.80 0.02 2 141 139 13 PRO HG2 H 1.85 0.02 1 142 139 13 PRO HG3 H 1.85 0.02 1 143 139 13 PRO HD2 H 3.86 0.02 1 144 139 13 PRO HD3 H 3.86 0.02 1 145 139 13 PRO CA C 64.35 0.05 1 146 139 13 PRO CB C 31.76 0.05 1 147 139 13 PRO CG C 27.20 0.05 1 148 139 13 PRO CD C 51.28 0.05 1 149 140 14 ASN H H 8.67 0.02 1 150 140 14 ASN HA H 4.84 0.02 1 151 140 14 ASN HB2 H 2.79 0.02 1 152 140 14 ASN HB3 H 2.49 0.02 1 153 140 14 ASN HD21 H 6.86 0.02 1 154 140 14 ASN HD22 H 7.73 0.02 1 155 140 14 ASN C C 173.84 0.05 1 156 140 14 ASN CA C 52.38 0.05 1 157 140 14 ASN CB C 38.33 0.05 1 158 140 14 ASN N N 116.84 0.05 1 159 140 14 ASN ND2 N 114.82 0.05 1 160 141 15 LEU H H 7.20 0.02 1 161 141 15 LEU HA H 3.79 0.02 1 162 141 15 LEU HB2 H 1.61 0.02 1 163 141 15 LEU HB3 H 1.82 0.02 1 164 141 15 LEU HG H 1.35 0.02 1 165 141 15 LEU HD1 H 0.83 0.02 1 166 141 15 LEU HD2 H 0.86 0.02 1 167 141 15 LEU C C 177.12 0.05 1 168 141 15 LEU CA C 59.28 0.05 1 169 141 15 LEU CB C 42.98 0.05 1 170 141 15 LEU CG C 27.00 0.05 1 171 141 15 LEU CD1 C 25.16 0.05 1 172 141 15 LEU CD2 C 27.01 0.05 1 173 141 15 LEU N N 120.29 0.05 1 174 142 16 ILE H H 7.94 0.02 1 175 142 16 ILE HA H 3.48 0.02 1 176 142 16 ILE HB H 1.93 0.02 1 177 142 16 ILE HG12 H 1.31 0.02 1 178 142 16 ILE HG13 H 1.48 0.02 1 179 142 16 ILE HG2 H 0.68 0.02 1 180 142 16 ILE HD1 H 0.63 0.02 1 181 142 16 ILE C C 177.99 0.05 1 182 142 16 ILE CA C 62.69 0.05 1 183 142 16 ILE CB C 34.62 0.05 1 184 142 16 ILE CG1 C 27.41 0.05 1 185 142 16 ILE CG2 C 17.65 0.05 1 186 142 16 ILE CD1 C 10.89 0.05 1 187 142 16 ILE N N 115.29 0.05 1 188 143 17 GLU H H 7.97 0.02 1 189 143 17 GLU HA H 3.70 0.02 1 190 143 17 GLU HB2 H 1.81 0.02 1 191 143 17 GLU HB3 H 1.81 0.02 1 192 143 17 GLU HG2 H 2.14 0.02 1 193 143 17 GLU HG3 H 2.14 0.02 1 194 143 17 GLU C C 179.17 0.05 1 195 143 17 GLU CA C 59.36 0.05 1 196 143 17 GLU CB C 28.52 0.05 1 197 143 17 GLU CG C 36.19 0.05 1 198 143 17 GLU N N 119.60 0.05 1 199 144 18 ASN H H 8.45 0.02 1 200 144 18 ASN HA H 4.27 0.02 1 201 144 18 ASN HB2 H 2.53 0.02 1 202 144 18 ASN HB3 H 2.81 0.02 1 203 144 18 ASN HD21 H 6.71 0.02 1 204 144 18 ASN HD22 H 7.66 0.02 1 205 144 18 ASN C C 179.12 0.05 1 206 144 18 ASN CA C 55.49 0.05 1 207 144 18 ASN CB C 36.55 0.05 1 208 144 18 ASN N N 117.17 0.05 1 209 144 18 ASN ND2 N 112.26 0.05 1 210 145 19 LEU H H 7.99 0.02 1 211 145 19 LEU HA H 4.02 0.02 1 212 145 19 LEU HB2 H 1.20 0.02 1 213 145 19 LEU HB3 H 2.00 0.02 1 214 145 19 LEU HG H 1.88 0.02 1 215 145 19 LEU HD1 H 0.77 0.02 1 216 145 19 LEU HD2 H 0.75 0.02 1 217 145 19 LEU C C 180.26 0.05 1 218 145 19 LEU CA C 56.62 0.05 1 219 145 19 LEU CB C 41.78 0.05 1 220 145 19 LEU CG C 27.02 0.05 1 221 145 19 LEU CD1 C 26.95 0.05 1 222 145 19 LEU CD2 C 22.68 0.05 1 223 145 19 LEU N N 121.06 0.05 1 224 146 20 LYS H H 8.25 0.02 1 225 146 20 LYS HA H 3.61 0.02 1 226 146 20 LYS HB2 H 1.66 0.02 1 227 146 20 LYS HB3 H 1.77 0.02 1 228 146 20 LYS HG2 H 1.51 0.02 1 229 146 20 LYS HG3 H 1.14 0.02 1 230 146 20 LYS HD2 H 1.38 0.02 2 231 146 20 LYS HD3 H 1.43 0.02 2 232 146 20 LYS HE2 H 2.57 0.02 2 233 146 20 LYS HE3 H 2.71 0.02 2 234 146 20 LYS C C 177.39 0.05 1 235 146 20 LYS CA C 59.64 0.05 1 236 146 20 LYS CB C 32.45 0.05 1 237 146 20 LYS CG C 26.55 0.05 1 238 146 20 LYS CD C 29.87 0.05 1 239 146 20 LYS CE C 41.45 0.05 1 240 146 20 LYS N N 118.96 0.05 1 241 147 21 LYS H H 7.13 0.02 1 242 147 21 LYS HA H 4.11 0.02 1 243 147 21 LYS HB2 H 1.72 0.02 1 244 147 21 LYS HB3 H 1.69 0.02 1 245 147 21 LYS HG2 H 1.37 0.02 1 246 147 21 LYS HG3 H 1.41 0.02 1 247 147 21 LYS HD2 H 1.52 0.02 2 248 147 21 LYS HD3 H 1.55 0.02 2 249 147 21 LYS HE2 H 2.82 0.02 1 250 147 21 LYS HE3 H 2.82 0.02 1 251 147 21 LYS C C 175.88 0.05 1 252 147 21 LYS CA C 56.21 0.05 1 253 147 21 LYS CB C 33.00 0.05 1 254 147 21 LYS CG C 24.80 0.05 1 255 147 21 LYS CD C 29.23 0.05 1 256 147 21 LYS CE C 41.89 0.05 1 257 147 21 LYS N N 114.72 0.05 1 258 148 22 ASN H H 6.93 0.02 1 259 148 22 ASN HA H 4.74 0.02 1 260 148 22 ASN HB2 H 3.30 0.02 1 261 148 22 ASN HB3 H 2.49 0.02 1 262 148 22 ASN HD21 H 6.96 0.02 1 263 148 22 ASN HD22 H 7.79 0.02 1 264 148 22 ASN C C 174.00 0.05 1 265 148 22 ASN CA C 50.97 0.05 1 266 148 22 ASN CB C 38.67 0.05 1 267 148 22 ASN N N 122.18 0.05 1 268 148 22 ASN ND2 N 115.03 0.05 1 269 149 23 PRO HA H 4.30 0.02 1 270 149 23 PRO HB2 H 2.26 0.02 1 271 149 23 PRO HB3 H 2.26 0.02 1 272 149 23 PRO HG2 H 1.92 0.02 1 273 149 23 PRO HG3 H 1.92 0.02 1 274 149 23 PRO HD2 H 3.89 0.02 2 275 149 23 PRO HD3 H 3.62 0.02 2 276 149 23 PRO CA C 64.61 0.05 1 277 149 23 PRO CB C 32.00 0.05 1 278 149 23 PRO CG C 27.47 0.05 1 279 149 23 PRO CD C 50.87 0.05 1 280 150 24 LYS H H 8.52 0.02 1 281 150 24 LYS HA H 4.07 0.02 1 282 150 24 LYS HB2 H 1.57 0.02 1 283 150 24 LYS HB3 H 1.66 0.02 1 284 150 24 LYS HG2 H 1.32 0.02 2 285 150 24 LYS HG3 H 1.41 0.02 2 286 150 24 LYS HD2 H 1.56 0.02 1 287 150 24 LYS HD3 H 1.56 0.02 1 288 150 24 LYS HE2 H 2.84 0.02 1 289 150 24 LYS HE3 H 2.84 0.02 1 290 150 24 LYS C C 178.24 0.05 1 291 150 24 LYS CA C 57.95 0.05 1 292 150 24 LYS CB C 32.59 0.05 1 293 150 24 LYS CG C 25.34 0.05 1 294 150 24 LYS CD C 28.76 0.05 1 295 150 24 LYS CE C 41.90 0.05 1 296 150 24 LYS N N 116.06 0.05 1 297 151 25 THR H H 7.49 0.02 1 298 151 25 THR HA H 4.39 0.02 1 299 151 25 THR HB H 4.12 0.02 1 300 151 25 THR HG2 H 0.84 0.02 1 301 151 25 THR C C 176.09 0.05 1 302 151 25 THR CA C 61.40 0.05 1 303 151 25 THR CB C 69.44 0.05 1 304 151 25 THR CG2 C 22.71 0.05 1 305 151 25 THR N N 105.19 0.05 1 306 152 26 SER H H 8.19 0.02 1 307 152 26 SER HA H 3.77 0.02 1 308 152 26 SER HB2 H 3.54 0.02 1 309 152 26 SER HB3 H 3.66 0.02 1 310 152 26 SER C C 177.47 0.05 1 311 152 26 SER CA C 62.45 0.05 1 312 152 26 SER CB C 62.52 0.05 1 313 152 26 SER N N 119.70 0.05 1 314 153 27 GLU H H 8.35 0.02 1 315 153 27 GLU HA H 3.89 0.02 1 316 153 27 GLU HB2 H 1.84 0.02 1 317 153 27 GLU HB3 H 1.84 0.02 1 318 153 27 GLU HG2 H 2.16 0.02 1 319 153 27 GLU HG3 H 2.16 0.02 1 320 153 27 GLU C C 180.04 0.05 1 321 153 27 GLU CA C 58.70 0.05 1 322 153 27 GLU CB C 28.59 0.05 1 323 153 27 GLU CG C 35.67 0.05 1 324 153 27 GLU N N 119.87 0.05 1 325 154 28 MET H H 7.85 0.02 1 326 154 28 MET HA H 4.04 0.02 1 327 154 28 MET HB2 H 1.94 0.02 1 328 154 28 MET HB3 H 1.89 0.02 1 329 154 28 MET HG2 H 2.57 0.02 1 330 154 28 MET HG3 H 2.36 0.02 1 331 154 28 MET HE H 2.06 0.02 1 332 154 28 MET C C 177.11 0.05 1 333 154 28 MET CA C 58.51 0.05 1 334 154 28 MET CB C 31.43 0.05 1 335 154 28 MET CG C 31.56 0.05 1 336 154 28 MET CE C 16.83 0.05 1 337 154 28 MET N N 119.43 0.05 1 338 155 29 MET H H 7.20 0.02 1 339 155 29 MET HA H 4.34 0.02 1 340 155 29 MET HB2 H 1.86 0.02 1 341 155 29 MET HB3 H 1.90 0.02 1 342 155 29 MET HG2 H 2.47 0.02 1 343 155 29 MET HG3 H 2.38 0.02 1 344 155 29 MET HE H 1.77 0.02 1 345 155 29 MET C C 175.53 0.05 1 346 155 29 MET CA C 53.79 0.05 1 347 155 29 MET CB C 30.38 0.05 1 348 155 29 MET CG C 32.10 0.05 1 349 155 29 MET CE C 18.46 0.05 1 350 155 29 MET N N 112.64 0.05 1 351 156 30 LYS H H 7.13 0.02 1 352 156 30 LYS HA H 3.96 0.02 1 353 156 30 LYS HB2 H 1.85 0.02 1 354 156 30 LYS HB3 H 1.66 0.02 1 355 156 30 LYS HG2 H 1.52 0.02 1 356 156 30 LYS HG3 H 1.22 0.02 1 357 156 30 LYS HD2 H 1.92 0.02 2 358 156 30 LYS HD3 H 2.03 0.02 2 359 156 30 LYS HE2 H 2.72 0.02 2 360 156 30 LYS HE3 H 2.82 0.02 2 361 156 30 LYS C C 176.12 0.05 1 362 156 30 LYS CA C 57.09 0.05 1 363 156 30 LYS CB C 31.96 0.05 1 364 156 30 LYS CG C 25.88 0.05 1 365 156 30 LYS CD C 29.50 0.05 1 366 156 30 LYS CE C 42.17 0.05 1 367 156 30 LYS N N 117.05 0.05 1 368 157 31 ASP H H 7.34 0.02 1 369 157 31 ASP HA H 4.86 0.02 1 370 157 31 ASP HB2 H 3.14 0.02 1 371 157 31 ASP HB3 H 2.61 0.02 1 372 157 31 ASP C C 174.89 0.05 1 373 157 31 ASP CA C 50.52 0.05 1 374 157 31 ASP CB C 41.01 0.05 1 375 157 31 ASP N N 119.81 0.05 1 376 158 32 PRO HA H 4.13 0.02 1 377 158 32 PRO HB2 H 2.22 0.02 1 378 158 32 PRO HB3 H 1.84 0.02 1 379 158 32 PRO HG2 H 1.93 0.02 1 380 158 32 PRO HG3 H 1.93 0.02 1 381 158 32 PRO HD2 H 4.24 0.02 2 382 158 32 PRO HD3 H 3.93 0.02 2 383 158 32 PRO CA C 64.27 0.05 1 384 158 32 PRO CB C 31.77 0.05 1 385 158 32 PRO CG C 27.24 0.05 1 386 158 32 PRO CD C 51.04 0.05 1 387 159 33 GLN H H 8.15 0.02 1 388 159 33 GLN HA H 4.00 0.02 1 389 159 33 GLN HB2 H 1.95 0.02 1 390 159 33 GLN HB3 H 2.12 0.02 1 391 159 33 GLN HG2 H 2.33 0.02 1 392 159 33 GLN HG3 H 2.18 0.02 1 393 159 33 GLN HE21 H 7.41 0.02 1 394 159 33 GLN HE22 H 6.73 0.02 1 395 159 33 GLN C C 178.74 0.05 1 396 159 33 GLN CA C 58.22 0.05 1 397 159 33 GLN CB C 27.87 0.05 1 398 159 33 GLN CG C 34.64 0.05 1 399 159 33 GLN N N 117.76 0.05 1 400 159 33 GLN NE2 N 111.95 0.05 1 401 160 34 LEU H H 7.11 0.02 1 402 160 34 LEU HA H 3.97 0.02 1 403 160 34 LEU HB2 H 1.96 0.02 1 404 160 34 LEU HB3 H 1.29 0.02 1 405 160 34 LEU HG H 1.26 0.02 1 406 160 34 LEU HD1 H 0.67 0.02 1 407 160 34 LEU HD2 H 0.67 0.02 1 408 160 34 LEU C C 177.98 0.05 1 409 160 34 LEU CA C 57.05 0.05 1 410 160 34 LEU CB C 40.76 0.05 1 411 160 34 LEU CG C 26.64 0.05 1 412 160 34 LEU CD1 C 22.26 0.05 1 413 160 34 LEU CD2 C 26.08 0.05 1 414 160 34 LEU N N 123.30 0.05 1 415 161 35 VAL H H 7.43 0.02 1 416 161 35 VAL HA H 3.11 0.02 1 417 161 35 VAL HB H 1.84 0.02 1 418 161 35 VAL HG1 H 0.78 0.02 1 419 161 35 VAL HG2 H 0.94 0.02 1 420 161 35 VAL C C 176.84 0.05 1 421 161 35 VAL CA C 67.70 0.05 1 422 161 35 VAL CB C 31.26 0.05 1 423 161 35 VAL CG1 C 21.56 0.05 1 424 161 35 VAL CG2 C 23.31 0.05 1 425 161 35 VAL N N 118.39 0.05 1 426 162 36 ALA H H 7.50 0.02 1 427 162 36 ALA HA H 3.81 0.02 1 428 162 36 ALA HB H 1.24 0.02 1 429 162 36 ALA C C 180.62 0.05 1 430 162 36 ALA CA C 54.72 0.05 1 431 162 36 ALA CB C 17.49 0.05 1 432 162 36 ALA N N 117.60 0.05 1 433 163 37 LYS H H 7.35 0.02 1 434 163 37 LYS HA H 3.57 0.02 1 435 163 37 LYS HB2 H 1.63 0.02 1 436 163 37 LYS HB3 H 1.68 0.02 1 437 163 37 LYS HG2 H 1.09 0.02 1 438 163 37 LYS HG3 H 1.25 0.02 1 439 163 37 LYS HD2 H 1.48 0.02 1 440 163 37 LYS HD3 H 1.48 0.02 1 441 163 37 LYS HE2 H 2.69 0.02 2 442 163 37 LYS HE3 H 2.72 0.02 2 443 163 37 LYS C C 177.80 0.05 1 444 163 37 LYS CA C 58.88 0.05 1 445 163 37 LYS CB C 31.61 0.05 1 446 163 37 LYS CG C 24.52 0.05 1 447 163 37 LYS CD C 29.78 0.05 1 448 163 37 LYS CE C 41.35 0.05 1 449 163 37 LYS N N 119.88 0.05 1 450 164 38 LEU H H 7.66 0.02 1 451 164 38 LEU HA H 3.67 0.02 1 452 164 38 LEU HB2 H 1.16 0.02 1 453 164 38 LEU HB3 H 1.84 0.02 1 454 164 38 LEU HG H 1.68 0.02 1 455 164 38 LEU HD1 H 0.68 0.02 1 456 164 38 LEU HD2 H 0.79 0.02 1 457 164 38 LEU C C 179.38 0.05 1 458 164 38 LEU CA C 57.34 0.05 1 459 164 38 LEU CB C 41.66 0.05 1 460 164 38 LEU CG C 26.90 0.05 1 461 164 38 LEU CD1 C 26.90 0.05 1 462 164 38 LEU CD2 C 23.38 0.05 1 463 164 38 LEU N N 118.02 0.05 1 464 165 39 ILE H H 8.03 0.02 1 465 165 39 ILE HA H 3.51 0.02 1 466 165 39 ILE HB H 1.69 0.02 1 467 165 39 ILE HG12 H 1.52 0.02 2 468 165 39 ILE HG13 H 1.03 0.02 2 469 165 39 ILE HG2 H 0.74 0.02 1 470 165 39 ILE HD1 H 0.66 0.02 1 471 165 39 ILE C C 179.57 0.05 1 472 165 39 ILE CA C 64.45 0.05 1 473 165 39 ILE CB C 37.31 0.05 1 474 165 39 ILE CG1 C 29.00 0.05 1 475 165 39 ILE CG2 C 17.27 0.05 1 476 165 39 ILE CD1 C 13.25 0.05 1 477 165 39 ILE N N 118.07 0.05 1 478 166 40 GLY H H 7.59 0.02 1 479 166 40 GLY HA2 H 3.63 0.02 2 480 166 40 GLY HA3 H 3.73 0.02 2 481 166 40 GLY C C 176.47 0.05 1 482 166 40 GLY CA C 46.41 0.05 1 483 166 40 GLY N N 107.97 0.05 1 484 167 41 TYR H H 7.35 0.02 1 485 167 41 TYR HA H 4.19 0.02 1 486 167 41 TYR HB2 H 2.41 0.02 1 487 167 41 TYR HB3 H 2.52 0.02 1 488 167 41 TYR HD1 H 6.54 0.02 1 489 167 41 TYR HD2 H 6.54 0.02 1 490 167 41 TYR HE1 H 6.27 0.02 1 491 167 41 TYR HE2 H 6.27 0.02 1 492 167 41 TYR C C 176.47 0.05 1 493 167 41 TYR CA C 57.13 0.05 1 494 167 41 TYR CB C 35.95 0.05 1 495 167 41 TYR CD1 C 131.27 0.05 1 496 167 41 TYR CD2 C 131.27 0.05 1 497 167 41 TYR CE1 C 116.94 0.05 1 498 167 41 TYR CE2 C 116.94 0.05 1 499 167 41 TYR N N 121.27 0.05 1 500 168 42 LYS H H 7.46 0.02 1 501 168 42 LYS HA H 3.82 0.02 1 502 168 42 LYS HB2 H 1.80 0.02 1 503 168 42 LYS HB3 H 1.86 0.02 1 504 168 42 LYS HG2 H 1.40 0.02 2 505 168 42 LYS HG3 H 1.52 0.02 2 506 168 42 LYS HD2 H 1.60 0.02 2 507 168 42 LYS HD3 H 1.69 0.02 2 508 168 42 LYS HE2 H 2.89 0.02 2 509 168 42 LYS HE3 H 2.96 0.02 2 510 168 42 LYS C C 177.81 0.05 1 511 168 42 LYS CA C 59.39 0.05 1 512 168 42 LYS CB C 31.58 0.05 1 513 168 42 LYS CG C 25.05 0.05 1 514 168 42 LYS CD C 29.50 0.05 1 515 168 42 LYS CE C 41.97 0.05 1 516 168 42 LYS N N 116.52 0.05 1 517 169 43 GLN H H 7.22 0.02 1 518 169 43 GLN HA H 4.22 0.02 1 519 169 43 GLN HB2 H 2.00 0.02 1 520 169 43 GLN HB3 H 1.92 0.02 1 521 169 43 GLN HG2 H 2.27 0.02 1 522 169 43 GLN HG3 H 2.27 0.02 1 523 169 43 GLN HE21 H 6.74 0.02 1 524 169 43 GLN HE22 H 7.51 0.02 1 525 169 43 GLN C C 175.84 0.05 1 526 169 43 GLN CA C 56.23 0.05 1 527 169 43 GLN CB C 29.29 0.05 1 528 169 43 GLN CG C 33.97 0.05 1 529 169 43 GLN N N 113.75 0.05 1 530 169 43 GLN NE2 N 111.77 0.05 1 531 170 44 ASN H H 7.58 0.02 1 532 170 44 ASN HA H 5.05 0.02 1 533 170 44 ASN HB2 H 2.72 0.02 1 534 170 44 ASN HB3 H 2.52 0.02 1 535 170 44 ASN HD21 H 6.78 0.02 1 536 170 44 ASN HD22 H 7.53 0.02 1 537 170 44 ASN C C 172.20 0.05 1 538 170 44 ASN CA C 50.78 0.05 1 539 170 44 ASN CB C 38.38 0.05 1 540 170 44 ASN N N 114.13 0.05 1 541 170 44 ASN ND2 N 112.31 0.05 1 542 171 45 PRO HA H 4.13 0.02 1 543 171 45 PRO HB2 H 2.14 0.02 2 544 171 45 PRO HB3 H 1.69 0.02 2 545 171 45 PRO HG2 H 1.94 0.02 2 546 171 45 PRO HG3 H 1.79 0.02 2 547 171 45 PRO HD2 H 3.64 0.02 2 548 171 45 PRO HD3 H 3.27 0.02 2 549 171 45 PRO CA C 64.80 0.05 1 550 171 45 PRO CB C 31.36 0.05 1 551 171 45 PRO CG C 27.16 0.05 1 552 171 45 PRO CD C 50.18 0.05 1 553 172 46 GLN H H 8.16 0.02 1 554 172 46 GLN HA H 3.77 0.02 1 555 172 46 GLN HB2 H 1.91 0.02 1 556 172 46 GLN HB3 H 1.93 0.02 1 557 172 46 GLN HG2 H 2.28 0.02 1 558 172 46 GLN HG3 H 2.21 0.02 1 559 172 46 GLN HE21 H 6.81 0.02 1 560 172 46 GLN HE22 H 7.42 0.02 1 561 172 46 GLN C C 177.36 0.05 1 562 172 46 GLN CA C 57.95 0.05 1 563 172 46 GLN CB C 27.05 0.05 1 564 172 46 GLN CG C 33.90 0.05 1 565 172 46 GLN N N 115.57 0.05 1 566 172 46 GLN NE2 N 111.77 0.05 1 567 173 47 ALA H H 7.47 0.02 1 568 173 47 ALA HA H 4.05 0.02 1 569 173 47 ALA HB H 1.44 0.02 1 570 173 47 ALA C C 178.09 0.05 1 571 173 47 ALA CA C 53.49 0.05 1 572 173 47 ALA CB C 18.45 0.05 1 573 173 47 ALA N N 121.42 0.05 1 574 174 48 ILE H H 7.15 0.02 1 575 174 48 ILE HA H 3.18 0.02 1 576 174 48 ILE HB H 0.90 0.02 1 577 174 48 ILE HG12 H 0.23 0.02 1 578 174 48 ILE HG13 H 0.89 0.02 1 579 174 48 ILE HG2 H 0.46 0.02 1 580 174 48 ILE HD1 H 0.41 0.02 1 581 174 48 ILE C C 176.25 0.05 1 582 174 48 ILE CA C 64.03 0.05 1 583 174 48 ILE CB C 37.28 0.05 1 584 174 48 ILE CG1 C 28.96 0.05 1 585 174 48 ILE CG2 C 17.38 0.05 1 586 174 48 ILE CD1 C 14.78 0.05 1 587 174 48 ILE N N 118.05 0.05 1 588 175 49 GLY H H 7.55 0.02 1 589 175 49 GLY HA2 H 3.72 0.02 1 590 175 49 GLY HA3 H 3.47 0.02 1 591 175 49 GLY C C 174.22 0.05 1 592 175 49 GLY CA C 46.70 0.05 1 593 175 49 GLY N N 105.39 0.05 1 594 176 50 GLN H H 7.39 0.02 1 595 176 50 GLN HA H 4.21 0.02 1 596 176 50 GLN HB2 H 1.99 0.02 1 597 176 50 GLN HB3 H 1.99 0.02 1 598 176 50 GLN HG2 H 2.27 0.02 1 599 176 50 GLN HG3 H 2.27 0.02 1 600 176 50 GLN HE21 H 6.71 0.02 1 601 176 50 GLN HE22 H 7.50 0.02 1 602 176 50 GLN C C 178.12 0.05 1 603 176 50 GLN CA C 57.32 0.05 1 604 176 50 GLN CB C 28.63 0.05 1 605 176 50 GLN CG C 33.95 0.05 1 606 176 50 GLN N N 116.23 0.05 1 607 176 50 GLN NE2 N 112.04 0.05 1 608 177 51 ASP H H 7.87 0.02 1 609 177 51 ASP HA H 4.42 0.02 1 610 177 51 ASP HB2 H 2.51 0.02 1 611 177 51 ASP HB3 H 2.59 0.02 1 612 177 51 ASP C C 177.95 0.05 1 613 177 51 ASP CA C 55.84 0.05 1 614 177 51 ASP CB C 40.31 0.05 1 615 177 51 ASP N N 120.00 0.05 1 616 178 52 LEU H H 7.86 0.02 1 617 178 52 LEU HA H 3.65 0.02 1 618 178 52 LEU HB2 H 0.94 0.02 1 619 178 52 LEU HB3 H 1.26 0.02 1 620 178 52 LEU HG H 1.26 0.02 1 621 178 52 LEU HD1 H 0.40 0.02 1 622 178 52 LEU HD2 H 0.44 0.02 1 623 178 52 LEU C C 175.81 0.05 1 624 178 52 LEU CA C 57.62 0.05 1 625 178 52 LEU CB C 41.88 0.05 1 626 178 52 LEU CG C 26.21 0.05 1 627 178 52 LEU CD1 C 25.00 0.05 1 628 178 52 LEU CD2 C 24.70 0.05 1 629 178 52 LEU N N 120.01 0.05 1 630 179 53 PHE H H 7.21 0.02 1 631 179 53 PHE HA H 4.23 0.02 1 632 179 53 PHE HB2 H 3.16 0.02 1 633 179 53 PHE HB3 H 2.79 0.02 1 634 179 53 PHE HD1 H 7.20 0.02 1 635 179 53 PHE HD2 H 7.20 0.02 1 636 179 53 PHE HE1 H 7.08 0.02 1 637 179 53 PHE HE2 H 7.08 0.02 1 638 179 53 PHE HZ H 6.85 0.02 1 639 179 53 PHE C C 176.37 0.05 1 640 179 53 PHE CA C 58.73 0.05 1 641 179 53 PHE CB C 38.72 0.05 1 642 179 53 PHE CD1 C 131.76 0.05 1 643 179 53 PHE CD2 C 131.76 0.05 1 644 179 53 PHE CE1 C 131.08 0.05 1 645 179 53 PHE CE2 C 131.08 0.05 1 646 179 53 PHE CZ C 128.72 0.05 1 647 179 53 PHE N N 110.58 0.05 1 648 180 54 THR H H 7.55 0.02 1 649 180 54 THR HA H 4.30 0.02 1 650 180 54 THR HB H 4.25 0.02 1 651 180 54 THR HG2 H 1.11 0.02 1 652 180 54 THR C C 174.40 0.05 1 653 180 54 THR CA C 62.02 0.05 1 654 180 54 THR CB C 69.73 0.05 1 655 180 54 THR CG2 C 22.00 0.05 1 656 180 54 THR N N 108.19 0.05 1 657 181 55 ASP H H 7.48 0.02 1 658 181 55 ASP HA H 5.02 0.02 1 659 181 55 ASP HB2 H 2.85 0.02 1 660 181 55 ASP HB3 H 2.37 0.02 1 661 181 55 ASP C C 174.12 0.05 1 662 181 55 ASP CA C 50.56 0.05 1 663 181 55 ASP CB C 41.19 0.05 1 664 181 55 ASP N N 120.06 0.05 1 665 182 56 PRO HA H 4.32 0.02 1 666 182 56 PRO HB2 H 2.25 0.02 2 667 182 56 PRO HB3 H 1.84 0.02 2 668 182 56 PRO HG2 H 1.90 0.02 2 669 182 56 PRO HG3 H 1.94 0.02 2 670 182 56 PRO HD2 H 3.85 0.02 2 671 182 56 PRO HD3 H 3.64 0.02 2 672 182 56 PRO CA C 64.28 0.05 1 673 182 56 PRO CB C 31.98 0.05 1 674 182 56 PRO CG C 27.14 0.05 1 675 182 56 PRO CD C 51.05 0.05 1 676 183 57 ARG H H 7.92 0.02 1 677 183 57 ARG HA H 3.96 0.02 1 678 183 57 ARG HB2 H 2.05 0.02 1 679 183 57 ARG HB3 H 1.71 0.02 1 680 183 57 ARG HG2 H 1.72 0.02 1 681 183 57 ARG HG3 H 1.72 0.02 1 682 183 57 ARG HD2 H 2.85 0.02 2 683 183 57 ARG HD3 H 3.32 0.02 2 684 183 57 ARG C C 179.03 0.05 1 685 183 57 ARG CA C 59.00 0.05 1 686 183 57 ARG CB C 29.75 0.05 1 687 183 57 ARG CG C 26.00 0.05 1 688 183 57 ARG CD C 43.42 0.05 1 689 183 57 ARG N N 117.66 0.05 1 690 184 58 LEU H H 7.75 0.02 1 691 184 58 LEU HA H 3.85 0.02 1 692 184 58 LEU HB2 H 1.30 0.02 1 693 184 58 LEU HB3 H 1.90 0.02 1 694 184 58 LEU HG H 1.56 0.02 1 695 184 58 LEU HD1 H 0.88 0.02 1 696 184 58 LEU HD2 H 0.74 0.02 1 697 184 58 LEU C C 178.77 0.05 1 698 184 58 LEU CA C 57.11 0.05 1 699 184 58 LEU CB C 41.31 0.05 1 700 184 58 LEU CG C 27.58 0.05 1 701 184 58 LEU CD1 C 25.78 0.05 1 702 184 58 LEU CD2 C 23.32 0.05 1 703 184 58 LEU N N 115.67 0.05 1 704 185 59 MET H H 7.59 0.02 1 705 185 59 MET HA H 4.06 0.02 1 706 185 59 MET HB2 H 1.93 0.02 1 707 185 59 MET HB3 H 2.02 0.02 1 708 185 59 MET HG2 H 2.38 0.02 1 709 185 59 MET HG3 H 2.38 0.02 1 710 185 59 MET HE H 1.77 0.02 1 711 185 59 MET C C 177.54 0.05 1 712 185 59 MET CA C 58.09 0.05 1 713 185 59 MET CB C 31.27 0.05 1 714 185 59 MET CG C 32.44 0.05 1 715 185 59 MET CE C 16.82 0.05 1 716 185 59 MET N N 118.57 0.05 1 717 186 60 THR H H 7.18 0.02 1 718 186 60 THR HA H 3.68 0.02 1 719 186 60 THR HB H 4.06 0.02 1 720 186 60 THR HG2 H 0.97 0.02 1 721 186 60 THR C C 177.44 0.05 1 722 186 60 THR CA C 66.94 0.05 1 723 186 60 THR CB C 68.03 0.05 1 724 186 60 THR CG2 C 21.76 0.05 1 725 186 60 THR N N 116.39 0.05 1 726 187 61 ILE H H 8.01 0.02 1 727 187 61 ILE HA H 3.29 0.02 1 728 187 61 ILE HB H 1.90 0.02 1 729 187 61 ILE HG12 H 1.00 0.02 1 730 187 61 ILE HG13 H 1.71 0.02 1 731 187 61 ILE HG2 H 0.82 0.02 1 732 187 61 ILE HD1 H 0.76 0.02 1 733 187 61 ILE C C 176.66 0.05 1 734 187 61 ILE CA C 65.85 0.05 1 735 187 61 ILE CB C 37.64 0.05 1 736 187 61 ILE CG1 C 30.21 0.05 1 737 187 61 ILE CG2 C 17.51 0.05 1 738 187 61 ILE CD1 C 14.60 0.05 1 739 187 61 ILE N N 123.84 0.05 1 740 188 62 MET H H 8.56 0.02 1 741 188 62 MET HA H 3.91 0.02 1 742 188 62 MET HB2 H 1.86 0.02 1 743 188 62 MET HB3 H 2.02 0.02 1 744 188 62 MET HG2 H 2.39 0.02 1 745 188 62 MET HG3 H 2.39 0.02 1 746 188 62 MET HE H 1.68 0.02 1 747 188 62 MET C C 177.54 0.05 1 748 188 62 MET CA C 58.53 0.05 1 749 188 62 MET CB C 31.20 0.05 1 750 188 62 MET CG C 32.42 0.05 1 751 188 62 MET CE C 17.06 0.05 1 752 188 62 MET N N 118.21 0.05 1 753 189 63 ALA H H 8.21 0.02 1 754 189 63 ALA HA H 3.73 0.02 1 755 189 63 ALA HB H 1.30 0.02 1 756 189 63 ALA C C 179.55 0.05 1 757 189 63 ALA CA C 55.47 0.05 1 758 189 63 ALA CB C 17.64 0.05 1 759 189 63 ALA N N 119.85 0.05 1 760 190 64 THR H H 7.74 0.02 1 761 190 64 THR HA H 3.79 0.02 1 762 190 64 THR HB H 4.09 0.02 1 763 190 64 THR HG2 H 0.99 0.02 1 764 190 64 THR C C 177.64 0.05 1 765 190 64 THR CA C 66.69 0.05 1 766 190 64 THR CB C 68.31 0.05 1 767 190 64 THR CG2 C 20.88 0.05 1 768 190 64 THR N N 114.57 0.05 1 769 191 65 LEU H H 8.18 0.02 1 770 191 65 LEU HA H 3.93 0.02 1 771 191 65 LEU HB2 H 1.21 0.02 1 772 191 65 LEU HB3 H 1.72 0.02 1 773 191 65 LEU HG H 1.73 0.02 1 774 191 65 LEU HD1 H 0.42 0.02 1 775 191 65 LEU HD2 H 0.64 0.02 1 776 191 65 LEU C C 178.47 0.05 1 777 191 65 LEU CA C 57.12 0.05 1 778 191 65 LEU CB C 41.83 0.05 1 779 191 65 LEU CG C 26.20 0.05 1 780 191 65 LEU CD1 C 25.60 0.05 1 781 191 65 LEU CD2 C 22.16 0.05 1 782 191 65 LEU N N 122.41 0.05 1 783 192 66 MET H H 7.88 0.02 1 784 192 66 MET HA H 4.09 0.02 1 785 192 66 MET HB2 H 2.07 0.02 1 786 192 66 MET HB3 H 1.85 0.02 1 787 192 66 MET HG2 H 2.51 0.02 1 788 192 66 MET HG3 H 2.28 0.02 1 789 192 66 MET HE H 1.78 0.02 1 790 192 66 MET C C 176.09 0.05 1 791 192 66 MET CA C 56.39 0.05 1 792 192 66 MET CB C 33.77 0.05 1 793 192 66 MET CG C 32.76 0.05 1 794 192 66 MET CE C 17.41 0.05 1 795 192 66 MET N N 115.32 0.05 1 796 193 67 GLY H H 7.58 0.02 1 797 193 67 GLY HA2 H 3.75 0.02 2 798 193 67 GLY HA3 H 3.83 0.02 2 799 193 67 GLY C C 174.39 0.05 1 800 193 67 GLY CA C 45.88 0.05 1 801 193 67 GLY N N 107.49 0.05 1 802 194 68 VAL H H 7.84 0.02 1 803 194 68 VAL HA H 3.94 0.02 1 804 194 68 VAL HB H 1.80 0.02 1 805 194 68 VAL HG1 H 0.68 0.02 1 806 194 68 VAL HG2 H 0.72 0.02 1 807 194 68 VAL C C 174.76 0.05 1 808 194 68 VAL CA C 61.51 0.05 1 809 194 68 VAL CB C 32.67 0.05 1 810 194 68 VAL CG1 C 21.05 0.05 1 811 194 68 VAL CG2 C 20.70 0.05 1 812 194 68 VAL N N 118.52 0.05 1 813 195 69 ASP H H 8.40 0.02 1 814 195 69 ASP HA H 4.43 0.02 1 815 195 69 ASP HB2 H 2.54 0.02 1 816 195 69 ASP HB3 H 2.38 0.02 1 817 195 69 ASP C C 175.14 0.05 1 818 195 69 ASP CA C 53.76 0.05 1 819 195 69 ASP CB C 40.92 0.05 1 820 195 69 ASP N N 124.55 0.05 1 821 196 70 LEU H H 8.16 0.02 1 822 196 70 LEU HA H 4.20 0.02 1 823 196 70 LEU HB2 H 1.42 0.02 1 824 196 70 LEU HB3 H 1.52 0.02 1 825 196 70 LEU HG H 1.41 0.02 1 826 196 70 LEU HD1 H 0.69 0.02 1 827 196 70 LEU HD2 H 0.61 0.02 1 828 196 70 LEU C C 175.95 0.05 1 829 196 70 LEU CA C 54.38 0.05 1 830 196 70 LEU CB C 41.61 0.05 1 831 196 70 LEU CG C 26.26 0.05 1 832 196 70 LEU CD1 C 25.50 0.05 1 833 196 70 LEU CD2 C 23.26 0.05 1 834 196 70 LEU N N 123.93 0.05 1 835 197 71 ASN H H 7.90 0.02 1 836 197 71 ASN HA H 4.25 0.02 1 837 197 71 ASN HB2 H 2.59 0.02 1 838 197 71 ASN HB3 H 2.52 0.02 1 839 197 71 ASN HD21 H 6.71 0.02 1 840 197 71 ASN HD22 H 7.45 0.02 1 841 197 71 ASN C C 179.34 0.05 1 842 197 71 ASN CA C 54.63 0.05 1 843 197 71 ASN CB C 39.96 0.05 1 844 197 71 ASN N N 124.19 0.05 1 845 197 71 ASN ND2 N 113.30 0.05 1 stop_ save_