data_16114 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a Ubiquitin/UIM fusion protein ; _BMRB_accession_number 16114 _BMRB_flat_file_name bmr16114.str _Entry_type original _Submission_date 2009-01-09 _Accession_date 2009-01-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sgourakis Nikolaos G. . 2 Patel Mayank M. . 3 Garcia Angel E. . 4 Makhatadze George I. . 5 McCallum Scott A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 564 "13C chemical shifts" 324 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-03-05 upate BMRB 'completed entry citation' 2010-02-11 original BMRB 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Conformational dynamics and structural plasticity play critical roles in the ubiquitin recognition of a UIM domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20053359 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sgourakis Nikolaos G. . 2 Patel Mayank M. . 3 Garcia Angel E. . 4 Makhatadze George I. . 5 McCallum Scott A. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 396 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1128 _Page_last 1144 _Year 2010 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_reference_citation _Saveframe_category citation _Citation_full . _Citation_title 'Folding cooperativity and dynamics of a Ubiquitin/UIM fusion protein by NMR, DSC, CD, fluorescence experiments and MD simulations' _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 Patel Mayank M. . 2 Sgourakis Nikolaos G. . 3 Streicher Werner W. . 4 McCallum Scott A. . 5 Garcia Angel E. . 6 Makhatadze George I. . stop_ _Journal_abbreviation 'Not known' _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ubiquitin/UIM fusion protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ubiquitin/UIM fusion protein' $Ubiquitin_UIM_fusion_protein 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_Ubiquitin_UIM_fusion_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ubiquitin/UIM_fusion_protein _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; MHHHHHHGEFQIFAKTLTGK TITLEVESSDTIDNVKSKIQ DKEGIPPDQQRLIWAGKQLE DGRTLSDYNIQRESTLHLVL RLRGGSMGGAADEEELIRKA IELSLKESRNSGGY ; loop_ _Residue_seq_code _Residue_label 1 MET 2 HIS 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 GLY 9 GLU 10 PHE 11 GLN 12 ILE 13 PHE 14 ALA 15 LYS 16 THR 17 LEU 18 THR 19 GLY 20 LYS 21 THR 22 ILE 23 THR 24 LEU 25 GLU 26 VAL 27 GLU 28 SER 29 SER 30 ASP 31 THR 32 ILE 33 ASP 34 ASN 35 VAL 36 LYS 37 SER 38 LYS 39 ILE 40 GLN 41 ASP 42 LYS 43 GLU 44 GLY 45 ILE 46 PRO 47 PRO 48 ASP 49 GLN 50 GLN 51 ARG 52 LEU 53 ILE 54 TRP 55 ALA 56 GLY 57 LYS 58 GLN 59 LEU 60 GLU 61 ASP 62 GLY 63 ARG 64 THR 65 LEU 66 SER 67 ASP 68 TYR 69 ASN 70 ILE 71 GLN 72 ARG 73 GLU 74 SER 75 THR 76 LEU 77 HIS 78 LEU 79 VAL 80 LEU 81 ARG 82 LEU 83 ARG 84 GLY 85 GLY 86 SER 87 MET 88 GLY 89 GLY 90 ALA 91 ALA 92 ASP 93 GLU 94 GLU 95 GLU 96 LEU 97 ILE 98 ARG 99 LYS 100 ALA 101 ILE 102 GLU 103 LEU 104 SER 105 LEU 106 LYS 107 GLU 108 SER 109 ARG 110 ASN 111 SER 112 GLY 113 GLY 114 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2KDI "Solution Structure Of A UbiquitinUIM FUSION PROTEIN" 99.12 114 100.00 100.00 6.22e-75 DBJ BAO40007 "ubiquitin-60S ribosomal protein L40 [Kluyveromyces marxianus DMKU3-1042]" 61.40 133 97.14 100.00 5.97e-40 EMBL CDO91688 "unnamed protein product [Kluyveromyces dobzhanskii CBS 2104]" 61.40 132 97.14 100.00 5.68e-40 GB KGQ91175 "ubiquitin-40S ribosomal protein S27b, partial [Candida albicans P37005]" 60.53 70 97.10 100.00 4.79e-39 GB KGR10456 "polyubiquitin, partial [Candida albicans P78048]" 60.53 70 97.10 100.00 4.79e-39 GB KGT69098 "ubiquitin-60S ribosomal protein L40, partial [Candida albicans 12C]" 60.53 70 97.10 100.00 4.79e-39 GB KGU29735 "ubiquitin-60S ribosomal protein L40, partial [Candida albicans P75063]" 60.53 70 97.10 100.00 4.79e-39 GB KHC54981 "polyubiquitin, partial [Candida albicans P37039]" 60.53 70 97.10 100.00 4.79e-39 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $Ubiquitin_UIM_fusion_protein 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 'engineered protein fusion construct: modified yeast Ubiquitin c-terminally linked to the UIM helix of Vps27' 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 $Ubiquitin_UIM_fusion_protein 'recombinant technology' . Escherichia coli . pGIA 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 _Isotopic_labeling $Ubiquitin_UIM_fusion_protein 1.24 mM '[U-100% 13C; U-100% 15N]' 'sodium azide' 3 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM '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 $Ubiquitin_UIM_fusion_protein 1.1 mM '[U-100% 15N]' 'sodium azide' 3 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type gel _Details 'acrylamide/N,N'-methylenebisacrylamide gel 83:1' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ubiquitin_UIM_fusion_protein 0.5 mM '[U-100% 15N]' 'sodium azide' 3 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.111 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 2.18 loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task 'data analysis' 'geometry optimization' refinement 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version 2003.027.13.05 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' 'structure solution' stop_ _Details . save_ save_PALES _Saveframe_category software _Name PALES _Version . loop_ _Vendor _Address _Electronic_address 'Markus Zweckstetter and Ad Bax' . . 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 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_2 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_2D_HN-IPAP_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HN-IPAP' _Sample_label $sample_3 save_ save_3D_1H-15N_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_(H)C(CCO)NH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)C(CCO)NH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_HN-IPAP_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HN-IPAP' _Sample_label $sample_2 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' 0.103 . M pH 6 . pH pressure 1 . atm temperature 300 . 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 external indirect . . . 0.251441449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 DSS N 15 'methyl protons' ppm 0 external 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' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Ubiquitin/UIM fusion protein' _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 3 3 HIS HB2 H 2.061 0.000 2 2 3 3 HIS CB C 33.709 0.000 1 3 7 7 HIS H H 8.731 0.000 1 4 7 7 HIS HA H 4.564 0.000 1 5 7 7 HIS HB2 H 3.171 0.000 2 6 7 7 HIS HB3 H 3.141 0.000 2 7 7 7 HIS CA C 53.649 0.000 1 8 7 7 HIS CB C 26.268 0.003 1 9 7 7 HIS N N 121.126 0.000 1 10 8 8 GLY H H 8.540 0.000 1 11 8 8 GLY HA2 H 3.973 0.000 2 12 8 8 GLY HA3 H 3.811 0.000 2 13 8 8 GLY CA C 42.618 0.009 1 14 8 8 GLY N N 110.662 0.000 1 15 9 9 GLU H H 8.239 0.000 1 16 9 9 GLU HA H 4.568 0.000 1 17 9 9 GLU HB2 H 2.123 0.000 2 18 9 9 GLU CA C 53.605 0.000 1 19 9 9 GLU CB C 28.019 0.000 1 20 9 9 GLU N N 121.669 0.000 1 21 10 10 PHE H H 8.785 0.000 1 22 10 10 PHE HA H 4.850 0.000 1 23 10 10 PHE HB2 H 3.085 0.000 2 24 10 10 PHE HB3 H 3.030 0.000 2 25 10 10 PHE CA C 52.630 0.000 1 26 10 10 PHE CB C 37.906 0.016 1 27 10 10 PHE N N 118.401 0.000 1 28 11 11 GLN H H 8.552 0.030 1 29 11 11 GLN HA H 5.425 0.000 1 30 11 11 GLN HB2 H 1.807 0.000 2 31 11 11 GLN HB3 H 1.684 0.000 2 32 11 11 GLN HG2 H 2.176 0.000 2 33 11 11 GLN HG3 H 1.906 0.000 2 34 11 11 GLN CA C 51.663 0.000 1 35 11 11 GLN CB C 28.427 0.002 1 36 11 11 GLN CG C 31.748 0.003 1 37 11 11 GLN N N 117.519 0.016 1 38 12 12 ILE H H 8.239 0.000 1 39 12 12 ILE HA H 4.103 0.000 1 40 12 12 ILE HB H 1.819 0.000 1 41 12 12 ILE HD1 H 0.528 0.000 . 42 12 12 ILE HG12 H 0.942 0.000 2 43 12 12 ILE HG13 H 0.941 0.000 2 44 12 12 ILE HG2 H 0.797 0.000 . 45 12 12 ILE CA C 57.134 0.000 1 46 12 12 ILE CB C 39.491 0.000 1 47 12 12 ILE CD1 C 11.638 0.000 1 48 12 12 ILE CG1 C 22.124 0.004 1 49 12 12 ILE CG2 C 15.951 0.000 1 50 12 12 ILE N N 114.043 0.000 1 51 13 13 PHE H H 8.538 0.000 1 52 13 13 PHE HA H 5.620 0.000 1 53 13 13 PHE HB2 H 2.832 0.000 2 54 13 13 PHE HB3 H 2.763 0.000 2 55 13 13 PHE CA C 52.438 0.000 1 56 13 13 PHE CB C 39.253 0.000 1 57 13 13 PHE N N 117.015 0.000 1 58 14 14 ALA H H 9.238 0.000 1 59 14 14 ALA HA H 5.311 0.000 1 60 14 14 ALA HB H 1.011 0.000 . 61 14 14 ALA CA C 47.183 0.000 1 62 14 14 ALA CB C 17.811 0.000 1 63 14 14 ALA N N 123.503 0.000 1 64 15 15 LYS H H 8.810 0.000 1 65 15 15 LYS HA H 5.511 0.000 1 66 15 15 LYS HB2 H 1.496 0.000 2 67 15 15 LYS HB3 H 1.221 0.000 2 68 15 15 LYS HD2 H 1.160 0.000 2 69 15 15 LYS HD3 H 1.461 0.000 2 70 15 15 LYS HE2 H 2.771 0.000 2 71 15 15 LYS HE3 H 2.746 0.000 2 72 15 15 LYS HG2 H 1.161 0.000 2 73 15 15 LYS HG3 H 1.446 0.000 2 74 15 15 LYS CA C 51.718 0.000 1 75 15 15 LYS CB C 33.635 0.003 1 76 15 15 LYS CD C 26.993 0.000 1 77 15 15 LYS CE C 38.959 0.008 1 78 15 15 LYS CG C 22.120 0.005 1 79 15 15 LYS N N 123.382 0.000 1 80 16 16 THR H H 8.830 0.000 1 81 16 16 THR HA H 5.212 0.000 1 82 16 16 THR HB H 4.831 0.000 1 83 16 16 THR HG2 H 1.161 0.000 . 84 16 16 THR CA C 57.614 0.000 1 85 16 16 THR CB C 68.210 0.000 1 86 16 16 THR CG2 C 18.719 0.000 1 87 16 16 THR N N 116.517 0.000 1 88 17 17 LEU H H 9.428 0.000 1 89 17 17 LEU HA H 4.286 0.000 1 90 17 17 LEU HB2 H 1.855 0.000 2 91 17 17 LEU HB3 H 1.729 0.000 2 92 17 17 LEU HD1 H 1.025 0.000 . 93 17 17 LEU HD2 H 0.888 0.000 . 94 17 17 LEU HG H 1.834 0.000 1 95 17 17 LEU CA C 54.504 0.000 1 96 17 17 LEU CB C 38.564 0.008 1 97 17 17 LEU CD1 C 23.393 0.000 2 98 17 17 LEU CD2 C 21.295 0.000 2 99 17 17 LEU CG C 25.387 0.000 1 100 17 17 LEU N N 121.786 0.000 1 101 18 18 THR H H 7.546 0.000 1 102 18 18 THR HA H 4.391 0.000 1 103 18 18 THR HB H 4.539 0.000 1 104 18 18 THR HG2 H 1.169 0.000 . 105 18 18 THR CA C 58.524 0.000 1 106 18 18 THR CB C 66.166 0.000 1 107 18 18 THR CG2 C 19.140 0.000 1 108 18 18 THR N N 105.598 0.000 1 109 19 19 GLY H H 7.683 0.000 1 110 19 19 GLY HA2 H 3.300 0.000 2 111 19 19 GLY HA3 H 4.248 0.000 2 112 19 19 GLY CA C 42.947 0.127 1 113 19 19 GLY N N 109.243 0.000 1 114 20 20 LYS H H 7.375 0.000 1 115 20 20 LYS HA H 4.331 0.000 1 116 20 20 LYS HB2 H 1.798 0.000 2 117 20 20 LYS HB3 H 1.641 0.000 2 118 20 20 LYS HD2 H 1.543 0.000 2 119 20 20 LYS HD3 H 1.324 0.000 2 120 20 20 LYS HE2 H 2.848 0.000 2 121 20 20 LYS HE3 H 2.837 0.000 2 122 20 20 LYS HG2 H 1.323 0.000 2 123 20 20 LYS HG3 H 1.172 0.000 2 124 20 20 LYS CA C 53.829 0.000 1 125 20 20 LYS CB C 30.385 0.003 1 126 20 20 LYS CD C 26.424 0.001 1 127 20 20 LYS CE C 39.035 0.001 1 128 20 20 LYS CG C 22.363 0.011 1 129 20 20 LYS N N 122.757 0.000 1 130 21 21 THR H H 8.637 0.000 1 131 21 21 THR HA H 4.852 0.000 1 132 21 21 THR HB H 3.876 0.000 1 133 21 21 THR HG2 H 0.995 0.000 . 134 21 21 THR CA C 59.846 0.000 1 135 21 21 THR CB C 67.140 0.000 1 136 21 21 THR CG2 C 19.290 0.000 1 137 21 21 THR N N 121.524 0.000 1 138 22 22 ILE H H 9.509 0.000 1 139 22 22 ILE HA H 4.349 0.000 1 140 22 22 ILE HB H 1.806 0.000 1 141 22 22 ILE HD1 H 0.658 0.000 . 142 22 22 ILE HG12 H 1.439 0.000 2 143 22 22 ILE HG13 H 1.003 0.000 2 144 22 22 ILE HG2 H 0.853 0.000 . 145 22 22 ILE CA C 57.634 0.000 1 146 22 22 ILE CB C 38.334 0.000 1 147 22 22 ILE CD1 C 12.352 0.000 1 148 22 22 ILE CG1 C 24.690 0.009 1 149 22 22 ILE CG2 C 15.420 0.000 1 150 22 22 ILE N N 129.772 0.000 1 151 23 23 THR H H 8.838 0.000 1 152 23 23 THR HA H 4.653 0.000 1 153 23 23 THR HB H 3.971 0.000 1 154 23 23 THR HG2 H 1.071 0.000 . 155 23 23 THR CA C 60.194 0.000 1 156 23 23 THR CB C 66.577 0.000 1 157 23 23 THR CG2 C 19.213 0.000 1 158 23 23 THR N N 124.070 0.000 1 159 24 24 LEU H H 8.749 0.000 1 160 24 24 LEU HA H 4.619 0.000 1 161 24 24 LEU HB2 H 0.967 0.000 2 162 24 24 LEU HB3 H 1.352 0.000 2 163 24 24 LEU HD1 H 0.641 0.000 . 164 24 24 LEU HD2 H 0.594 0.000 . 165 24 24 LEU HG H 0.558 0.000 1 166 24 24 LEU CA C 50.257 0.000 1 167 24 24 LEU CB C 42.932 0.006 1 168 24 24 LEU CD1 C 21.301 0.000 2 169 24 24 LEU CD2 C 23.438 0.000 2 170 24 24 LEU CG C 22.322 0.000 1 171 24 24 LEU N N 126.499 0.000 1 172 25 25 GLU H H 7.990 0.000 1 173 25 25 GLU HA H 4.591 0.000 1 174 25 25 GLU HB2 H 1.787 0.000 2 175 25 25 GLU HB3 H 1.711 0.000 2 176 25 25 GLU HG2 H 2.074 0.000 2 177 25 25 GLU HG3 H 1.789 0.000 2 178 25 25 GLU CA C 52.845 0.000 1 179 25 25 GLU CB C 27.210 0.004 1 180 25 25 GLU CG C 33.384 0.004 1 181 25 25 GLU N N 121.644 0.000 1 182 26 26 VAL H H 8.657 0.000 1 183 26 26 VAL HA H 4.403 0.000 1 184 26 26 VAL HB H 1.957 0.000 1 185 26 26 VAL HG1 H 0.452 0.000 . 186 26 26 VAL HG2 H -0.290 0.000 . 187 26 26 VAL CA C 56.020 0.000 1 188 26 26 VAL CB C 33.631 0.000 1 189 26 26 VAL CG1 C 18.952 0.000 2 190 26 26 VAL CG2 C 16.093 0.000 2 191 26 26 VAL N N 116.647 0.000 1 192 27 27 GLU H H 7.970 0.000 1 193 27 27 GLU HA H 4.447 0.000 1 194 27 27 GLU HB2 H 1.690 0.000 2 195 27 27 GLU HB3 H 2.045 0.000 2 196 27 27 GLU HG2 H 2.053 0.000 2 197 27 27 GLU HG3 H 1.705 0.000 2 198 27 27 GLU CA C 51.386 0.000 1 199 27 27 GLU CB C 30.905 0.010 1 200 27 27 GLU CG C 33.367 0.006 1 201 27 27 GLU N N 115.496 0.000 1 202 28 28 SER H H 9.192 0.000 1 203 28 28 SER HA H 4.108 0.000 1 204 28 28 SER HB2 H 3.992 0.000 2 205 28 28 SER HB3 H 3.944 0.000 2 206 28 28 SER CA C 59.909 0.000 1 207 28 28 SER CB C 60.399 0.003 1 208 28 28 SER N N 117.720 0.000 1 209 29 29 SER H H 7.371 0.000 1 210 29 29 SER HA H 4.327 0.000 1 211 29 29 SER HB2 H 4.059 0.000 2 212 29 29 SER HB3 H 3.689 0.000 2 213 29 29 SER CA C 54.805 0.000 1 214 29 29 SER CB C 60.775 0.003 1 215 29 29 SER N N 108.936 0.000 1 216 30 30 ASP H H 7.852 0.000 1 217 30 30 ASP HA H 4.591 0.000 1 218 30 30 ASP HB2 H 2.855 0.000 2 219 30 30 ASP HB3 H 2.440 0.000 2 220 30 30 ASP CA C 53.040 0.000 1 221 30 30 ASP CB C 37.942 0.004 1 222 30 30 ASP N N 123.735 0.000 1 223 31 31 THR H H 7.852 0.000 1 224 31 31 THR HA H 4.918 0.000 1 225 31 31 THR HB H 4.762 0.000 1 226 31 31 THR HG2 H 1.189 0.000 . 227 31 31 THR CA C 56.929 0.000 1 228 31 31 THR CB C 68.674 0.000 1 229 31 31 THR CG2 C 19.558 0.000 1 230 31 31 THR N N 109.181 0.000 1 231 32 32 ILE H H 8.582 0.000 1 232 32 32 ILE HA H 3.624 0.000 1 233 32 32 ILE HB H 2.588 0.000 1 234 32 32 ILE HD1 H 0.479 0.000 . 235 32 32 ILE HG12 H 1.255 0.000 2 236 32 32 ILE HG13 H 1.893 0.000 2 237 32 32 ILE HG2 H 0.725 0.000 . 238 32 32 ILE CA C 59.474 0.000 1 239 32 32 ILE CB C 31.561 0.000 1 240 32 32 ILE CD1 C 6.372 0.000 1 241 32 32 ILE CG1 C 25.043 0.002 1 242 32 32 ILE CG2 C 15.260 0.000 1 243 32 32 ILE N N 121.833 0.000 1 244 33 33 ASP H H 9.255 0.000 1 245 33 33 ASP HA H 4.201 0.000 1 246 33 33 ASP HB2 H 2.560 0.000 2 247 33 33 ASP HB3 H 2.517 0.000 2 248 33 33 ASP CA C 54.679 0.000 1 249 33 33 ASP CB C 37.700 0.003 1 250 33 33 ASP N N 119.823 0.000 1 251 34 34 ASN H H 8.026 0.000 1 252 34 34 ASN HA H 4.409 0.000 1 253 34 34 ASN HB2 H 3.232 0.000 2 254 34 34 ASN HB3 H 2.723 0.000 2 255 34 34 ASN CA C 53.324 0.000 1 256 34 34 ASN CB C 35.782 0.000 1 257 34 34 ASN N N 119.540 0.000 1 258 35 35 VAL H H 8.167 0.000 1 259 35 35 VAL HA H 3.249 0.000 1 260 35 35 VAL HB H 2.316 0.000 1 261 35 35 VAL HG1 H 0.880 0.000 . 262 35 35 VAL HG2 H 0.641 0.000 . 263 35 35 VAL CA C 65.308 0.000 1 264 35 35 VAL CB C 27.965 0.000 1 265 35 35 VAL CG1 C 20.883 0.000 2 266 35 35 VAL CG2 C 19.273 0.000 2 267 35 35 VAL N N 122.223 0.000 1 268 36 36 LYS H H 8.460 0.000 1 269 36 36 LYS HB2 H 1.378 0.000 2 270 36 36 LYS HB3 H 1.353 0.000 2 271 36 36 LYS HD2 H 1.524 0.000 2 272 36 36 LYS HD3 H 1.381 0.000 2 273 36 36 LYS CB C 30.753 0.006 1 274 36 36 LYS CD C 23.787 0.001 1 275 36 36 LYS N N 119.438 0.000 1 276 37 37 SER H H 8.196 0.000 1 277 37 37 SER HA H 4.130 0.000 1 278 37 37 SER HB2 H 4.133 0.000 2 279 37 37 SER HB3 H 4.038 0.000 2 280 37 37 SER CA C 58.528 0.000 1 281 37 37 SER CB C 59.768 0.004 1 282 37 37 SER N N 117.791 0.000 1 283 38 38 LYS H H 8.043 0.000 1 284 38 38 LYS HA H 4.095 0.000 1 285 38 38 LYS CA C 57.377 0.000 1 286 38 38 LYS N N 124.094 0.000 1 287 39 39 ILE H H 8.254 0.000 1 288 39 39 ILE HA H 3.439 0.000 1 289 39 39 ILE HB H 2.260 0.000 1 290 39 39 ILE HD1 H 0.705 0.000 . 291 39 39 ILE HG12 H 0.564 0.000 2 292 39 39 ILE HG13 H 1.918 0.000 2 293 39 39 ILE HG2 H 0.623 0.000 . 294 39 39 ILE CA C 63.977 0.000 1 295 39 39 ILE CB C 33.935 0.000 1 296 39 39 ILE CD1 C 11.182 0.000 1 297 39 39 ILE CG1 C 29.274 0.195 1 298 39 39 ILE CG2 C 14.392 0.000 1 299 39 39 ILE N N 122.107 0.000 1 300 40 40 GLN H H 8.379 0.000 1 301 40 40 GLN HA H 3.746 0.000 1 302 40 40 GLN HB2 H 1.930 0.000 2 303 40 40 GLN HB3 H 2.499 0.000 2 304 40 40 GLN HG2 H 2.200 0.000 2 305 40 40 GLN HG3 H 1.800 0.000 2 306 40 40 GLN CA C 57.472 0.000 1 307 40 40 GLN CB C 25.072 0.011 1 308 40 40 GLN CG C 31.095 0.003 1 309 40 40 GLN N N 123.725 0.000 1 310 41 41 ASP H H 8.210 0.000 1 311 41 41 ASP HA H 4.247 0.000 1 312 41 41 ASP HB2 H 2.792 0.000 2 313 41 41 ASP HB3 H 2.660 0.000 2 314 41 41 ASP CA C 54.646 0.000 1 315 41 41 ASP CB C 38.136 0.007 1 316 41 41 ASP N N 120.564 0.000 1 317 42 42 LYS H H 7.381 0.000 1 318 42 42 LYS HA H 4.246 0.000 1 319 42 42 LYS HB2 H 1.937 0.000 2 320 42 42 LYS HB3 H 1.781 0.000 2 321 42 42 LYS HE2 H 3.119 0.000 2 322 42 42 LYS HE3 H 3.048 0.000 2 323 42 42 LYS HG2 H 1.662 0.000 2 324 42 42 LYS HG3 H 1.520 0.000 2 325 42 42 LYS CA C 55.579 0.000 1 326 42 42 LYS CB C 31.406 0.000 1 327 42 42 LYS CE C 39.387 0.001 1 328 42 42 LYS CG C 22.854 0.000 1 329 42 42 LYS N N 115.674 0.000 1 330 43 43 GLU H H 8.537 0.000 1 331 43 43 GLU HA H 4.522 0.000 1 332 43 43 GLU HB2 H 1.579 0.000 2 333 43 43 GLU HB3 H 2.212 0.000 2 334 43 43 GLU HG2 H 2.192 0.000 2 335 43 43 GLU HG3 H 2.120 0.000 2 336 43 43 GLU CA C 52.772 0.000 1 337 43 43 GLU CB C 30.535 0.004 1 338 43 43 GLU CG C 33.425 0.004 1 339 43 43 GLU N N 114.355 0.000 1 340 44 44 GLY H H 8.611 0.000 1 341 44 44 GLY HA2 H 4.067 0.000 2 342 44 44 GLY HA3 H 3.819 0.000 2 343 44 44 GLY CA C 43.205 0.000 1 344 44 44 GLY N N 109.406 0.000 1 345 45 45 ILE H H 6.092 0.000 1 346 45 45 ILE HA H 4.324 0.000 1 347 45 45 ILE HB H 1.354 0.000 1 348 45 45 ILE HD1 H 0.696 0.000 . 349 45 45 ILE HG12 H 1.033 0.000 2 350 45 45 ILE HG13 H 1.018 0.000 2 351 45 45 ILE HG2 H 0.878 0.000 . 352 45 45 ILE CA C 55.211 0.000 1 353 45 45 ILE CB C 37.903 0.000 1 354 45 45 ILE CD1 C 10.816 0.000 1 355 45 45 ILE CG1 C 24.172 0.001 1 356 45 45 ILE CG2 C 15.458 0.000 1 357 45 45 ILE N N 120.791 0.000 1 358 46 46 PRO HA H 4.547 0.000 1 359 46 46 PRO HB2 H 2.330 0.000 2 360 46 46 PRO HB3 H 1.892 0.000 2 361 46 46 PRO HD2 H 4.154 0.000 2 362 46 46 PRO HD3 H 3.480 0.000 2 363 46 46 PRO HG2 H 2.044 0.000 2 364 46 46 PRO HG3 H 1.961 0.000 2 365 46 46 PRO CA C 58.971 0.000 1 366 46 46 PRO CB C 29.142 0.013 1 367 46 46 PRO CD C 48.334 0.005 1 368 46 46 PRO CG C 25.599 0.010 1 369 47 47 PRO HA H 4.062 0.000 1 370 47 47 PRO HB2 H 1.980 0.000 2 371 47 47 PRO HB3 H 2.016 0.000 2 372 47 47 PRO HD2 H 3.657 0.000 2 373 47 47 PRO HD3 H 3.680 0.000 2 374 47 47 PRO HG2 H 2.111 0.000 2 375 47 47 PRO HG3 H 1.487 0.000 2 376 47 47 PRO CA C 63.476 0.000 1 377 47 47 PRO CB C 30.113 0.004 1 378 47 47 PRO CD C 48.502 0.001 1 379 47 47 PRO CG C 25.086 0.047 1 380 48 48 ASP H H 8.418 0.000 1 381 48 48 ASP HA H 4.346 0.000 1 382 48 48 ASP HB2 H 2.750 0.000 2 383 48 48 ASP HB3 H 2.602 0.000 2 384 48 48 ASP CA C 52.838 0.000 1 385 48 48 ASP CB C 36.926 0.000 1 386 48 48 ASP N N 113.462 0.000 1 387 49 49 GLN H H 7.822 0.000 1 388 49 49 GLN HA H 4.283 0.000 1 389 49 49 GLN HG2 H 2.438 0.000 2 390 49 49 GLN HG3 H 2.340 0.000 2 391 49 49 GLN CA C 52.770 0.000 1 392 49 49 GLN CG C 31.844 0.000 1 393 49 49 GLN N N 117.377 0.000 1 394 50 50 GLN H H 7.451 0.000 1 395 50 50 GLN HA H 4.260 0.000 1 396 50 50 GLN HB2 H 1.854 0.000 2 397 50 50 GLN HB3 H 2.368 0.000 2 398 50 50 GLN HG2 H 2.397 0.000 2 399 50 50 GLN HG3 H 1.552 0.000 2 400 50 50 GLN CA C 53.725 0.000 1 401 50 50 GLN CB C 29.142 0.002 1 402 50 50 GLN CG C 30.658 0.004 1 403 50 50 GLN N N 117.526 0.000 1 404 51 51 ARG H H 8.534 0.000 1 405 51 51 ARG HA H 4.486 0.000 1 406 51 51 ARG HB2 H 1.716 0.000 2 407 51 51 ARG HB3 H 1.515 0.000 2 408 51 51 ARG HD2 H 2.992 0.000 2 409 51 51 ARG HD3 H 2.891 0.000 2 410 51 51 ARG HG2 H 1.705 0.000 2 411 51 51 ARG HG3 H 1.478 0.000 2 412 51 51 ARG CA C 52.492 0.000 1 413 51 51 ARG CB C 29.096 0.005 1 414 51 51 ARG CD C 40.779 0.002 1 415 51 51 ARG CG C 24.410 0.005 1 416 51 51 ARG N N 121.655 0.000 1 417 52 52 LEU H H 8.683 0.000 1 418 52 52 LEU HA H 5.255 0.000 1 419 52 52 LEU HB2 H 1.546 0.000 2 420 52 52 LEU HB3 H 1.072 0.000 2 421 52 52 LEU HD1 H 0.723 0.000 . 422 52 52 LEU HD2 H 0.704 0.000 . 423 52 52 LEU HG H 1.382 0.000 1 424 52 52 LEU CA C 50.618 0.000 1 425 52 52 LEU CB C 43.007 0.001 1 426 52 52 LEU CD1 C 21.443 0.000 2 427 52 52 LEU CD2 C 24.062 0.000 2 428 52 52 LEU CG C 23.956 0.000 1 429 52 52 LEU N N 122.929 0.000 1 430 53 53 ILE H H 9.286 0.000 1 431 53 53 ILE HA H 5.096 0.000 1 432 53 53 ILE HD1 H 0.729 0.000 . 433 53 53 ILE HG12 H 1.110 0.000 2 434 53 53 ILE HG13 H 1.266 0.000 2 435 53 53 ILE HG2 H 0.609 0.000 . 436 53 53 ILE CA C 56.795 0.000 1 437 53 53 ILE CD1 C 11.695 0.000 1 438 53 53 ILE CG1 C 27.382 0.006 1 439 53 53 ILE CG2 C 16.364 0.000 1 440 53 53 ILE N N 124.718 0.000 1 441 54 54 TRP H H 8.871 0.000 1 442 54 54 TRP HE1 H 10.073 0.000 1 443 54 54 TRP N N 127.412 0.000 1 444 54 54 TRP NE1 N 129.200 0.000 1 445 55 55 ALA H H 8.401 0.000 1 446 55 55 ALA HA H 3.183 0.000 1 447 55 55 ALA HB H 0.529 0.000 . 448 55 55 ALA CA C 49.712 0.000 1 449 55 55 ALA CB C 13.252 0.000 1 450 55 55 ALA N N 128.894 0.000 1 451 56 56 GLY H H 8.248 0.000 1 452 56 56 GLY HA2 H 3.968 0.000 2 453 56 56 GLY HA3 H 3.916 0.000 2 454 56 56 GLY CA C 43.142 0.002 1 455 56 56 GLY N N 101.499 0.000 1 456 57 57 LYS H H 8.028 0.000 1 457 57 57 LYS HA H 4.609 0.000 1 458 57 57 LYS HB2 H 1.867 0.000 2 459 57 57 LYS HB3 H 1.764 0.000 2 460 57 57 LYS HD2 H 1.471 0.000 2 461 57 57 LYS HD3 H 1.382 0.000 2 462 57 57 LYS HG2 H 3.128 0.000 2 463 57 57 LYS HG3 H 3.034 0.000 2 464 57 57 LYS CA C 51.928 0.000 1 465 57 57 LYS CB C 32.613 0.000 1 466 57 57 LYS CD C 21.235 0.000 1 467 57 57 LYS CG C 26.776 0.000 1 468 57 57 LYS N N 118.995 0.000 1 469 58 58 GLN H H 8.607 0.000 1 470 58 58 GLN HA H 4.617 0.000 1 471 58 58 GLN HB2 H 2.236 0.000 2 472 58 58 GLN HB3 H 1.844 0.000 2 473 58 58 GLN HG2 H 2.236 0.000 2 474 58 58 GLN HG3 H 1.998 0.000 2 475 58 58 GLN CA C 53.261 0.000 1 476 58 58 GLN CB C 26.613 0.005 1 477 58 58 GLN CG C 32.737 0.003 1 478 58 58 GLN N N 119.825 0.000 1 479 59 59 LEU H H 8.653 0.000 1 480 59 59 LEU HA H 4.138 0.000 1 481 59 59 LEU HB2 H 1.470 0.000 2 482 59 59 LEU HB3 H 1.071 0.000 2 483 59 59 LEU HD1 H 0.493 0.000 . 484 59 59 LEU HD2 H -0.036 0.000 . 485 59 59 LEU HG H 1.550 0.000 1 486 59 59 LEU CA C 51.991 0.000 1 487 59 59 LEU CB C 39.006 0.019 1 488 59 59 LEU CD1 C 23.308 0.000 2 489 59 59 LEU CD2 C 17.057 0.000 2 490 59 59 LEU CG C 23.163 0.000 1 491 59 59 LEU N N 125.484 0.000 1 492 60 60 GLU H H 8.461 0.000 1 493 60 60 GLU HA H 4.371 0.000 1 494 60 60 GLU HB2 H 2.284 0.111 2 495 60 60 GLU HB3 H 1.963 0.000 2 496 60 60 GLU HG3 H 2.302 0.000 2 497 60 60 GLU CA C 53.436 0.000 1 498 60 60 GLU CB C 29.057 0.003 1 499 60 60 GLU CG C 33.978 0.002 1 500 60 60 GLU N N 123.237 0.000 1 501 61 61 ASP H H 8.076 0.000 1 502 61 61 ASP HA H 4.265 0.000 1 503 61 61 ASP HB2 H 2.690 0.000 2 504 61 61 ASP HB3 H 2.434 0.000 2 505 61 61 ASP CA C 54.398 0.000 1 506 61 61 ASP CB C 38.340 0.004 1 507 61 61 ASP N N 120.701 0.000 1 508 62 62 GLY HA2 H 4.104 0.000 2 509 62 62 GLY HA3 H 3.832 0.000 2 510 62 62 GLY CA C 42.576 0.004 1 511 63 63 ARG H H 7.319 0.000 1 512 63 63 ARG HA H 4.595 0.000 1 513 63 63 ARG HD2 H 3.045 0.000 2 514 63 63 ARG HD3 H 2.957 0.000 2 515 63 63 ARG HG2 H 1.711 0.000 2 516 63 63 ARG HG3 H 1.538 0.000 2 517 63 63 ARG CA C 51.971 0.000 1 518 63 63 ARG CD C 40.228 0.006 1 519 63 63 ARG CG C 24.900 0.000 1 520 63 63 ARG N N 119.206 0.000 1 521 64 64 THR H H 8.735 0.000 1 522 64 64 THR HA H 5.208 0.000 1 523 64 64 THR HB H 4.513 0.000 1 524 64 64 THR HG2 H 1.093 0.000 . 525 64 64 THR CA C 57.126 0.000 1 526 64 64 THR CB C 69.885 0.000 1 527 64 64 THR CG2 C 19.638 0.000 1 528 64 64 THR N N 108.713 0.000 1 529 65 65 LEU H H 8.241 0.000 1 530 65 65 LEU HA H 4.003 0.000 1 531 65 65 LEU HB2 H 2.079 0.000 2 532 65 65 LEU HB3 H 1.491 0.000 2 533 65 65 LEU HD1 H 0.687 0.000 . 534 65 65 LEU HD2 H 0.553 0.000 . 535 65 65 LEU HG H 1.704 0.000 1 536 65 65 LEU CA C 56.409 0.000 1 537 65 65 LEU CB C 37.179 0.006 1 538 65 65 LEU CD1 C 23.721 0.000 2 539 65 65 LEU CD2 C 20.533 0.000 2 540 65 65 LEU CG C 22.808 0.000 1 541 65 65 LEU N N 118.111 0.000 1 542 66 66 SER H H 8.296 0.000 1 543 66 66 SER HA H 4.201 0.000 1 544 66 66 SER HB2 H 3.821 0.000 2 545 66 66 SER HB3 H 3.745 0.000 2 546 66 66 SER CA C 58.454 0.000 1 547 66 66 SER CB C 59.969 0.001 1 548 66 66 SER N N 113.148 0.000 1 549 67 67 ASP H H 7.984 0.000 1 550 67 67 ASP HA H 4.187 0.000 1 551 67 67 ASP HB2 H 2.946 0.000 2 552 67 67 ASP HB3 H 2.289 0.000 2 553 67 67 ASP CA C 54.744 0.000 1 554 67 67 ASP CB C 37.794 0.000 1 555 67 67 ASP N N 124.130 0.000 1 556 68 68 TYR H H 7.177 0.000 1 557 68 68 TYR N N 115.334 0.000 1 558 69 69 ASN H H 8.111 0.000 1 559 69 69 ASN HA H 4.253 0.000 1 560 69 69 ASN HB2 H 3.435 0.000 2 561 69 69 ASN HB3 H 2.725 0.000 2 562 69 69 ASN CA C 51.386 0.000 1 563 69 69 ASN CB C 34.867 0.001 1 564 69 69 ASN N N 116.867 0.000 1 565 70 70 ILE H H 7.460 0.000 1 566 70 70 ILE HA H 3.210 0.000 1 567 70 70 ILE HB H 1.244 0.000 1 568 70 70 ILE HD1 H 0.101 0.000 . 569 70 70 ILE HG12 H 1.202 0.000 2 570 70 70 ILE HG13 H 1.248 0.000 2 571 70 70 ILE HG2 H 0.390 0.000 . 572 70 70 ILE CA C 60.157 0.000 1 573 70 70 ILE CB C 34.754 0.000 1 574 70 70 ILE CD1 C 11.742 0.000 1 575 70 70 ILE CG1 C 24.467 0.015 1 576 70 70 ILE CG2 C 14.692 0.000 1 577 70 70 ILE N N 119.821 0.000 1 578 71 71 GLN H H 7.368 0.000 1 579 71 71 GLN HA H 4.099 0.000 1 580 71 71 GLN HB2 H 1.956 0.000 2 581 71 71 GLN HB3 H 1.708 0.000 2 582 71 71 GLN HG2 H 2.154 0.000 2 583 71 71 GLN HG3 H 2.048 0.000 2 584 71 71 GLN CA C 50.906 0.000 1 585 71 71 GLN CB C 28.793 0.004 1 586 71 71 GLN CG C 30.694 0.003 1 587 71 71 GLN N N 124.287 0.000 1 588 72 72 ARG H H 7.583 0.000 1 589 72 72 ARG HA H 3.907 0.000 1 590 72 72 ARG HB2 H 1.388 0.000 2 591 72 72 ARG HB3 H 1.774 0.000 2 592 72 72 ARG HD2 H 3.122 0.000 2 593 72 72 ARG HD3 H 3.122 0.000 2 594 72 72 ARG HG2 H 1.560 0.000 2 595 72 72 ARG HG3 H 1.440 0.000 2 596 72 72 ARG CA C 54.527 0.000 1 597 72 72 ARG CB C 27.470 0.003 1 598 72 72 ARG CD C 40.768 0.000 1 599 72 72 ARG CG C 23.326 0.002 1 600 72 72 ARG N N 119.007 0.000 1 601 73 73 GLU H H 9.262 0.000 1 602 73 73 GLU HA H 3.586 0.000 1 603 73 73 GLU HB2 H 2.513 0.000 2 604 73 73 GLU HB3 H 2.363 0.000 2 605 73 73 GLU HG2 H 2.310 0.000 2 606 73 73 GLU HG3 H 2.236 0.000 2 607 73 73 GLU CA C 55.703 0.000 1 608 73 73 GLU CB C 23.669 0.004 1 609 73 73 GLU CG C 34.335 0.003 1 610 73 73 GLU N N 115.180 0.000 1 611 74 74 SER H H 7.551 0.000 1 612 74 74 SER HA H 4.613 0.000 1 613 74 74 SER HB2 H 3.712 0.000 2 614 74 74 SER HB3 H 3.482 0.000 2 615 74 74 SER CA C 58.305 0.000 1 616 74 74 SER CB C 62.156 0.000 1 617 74 74 SER N N 115.104 0.000 1 618 75 75 THR H H 8.785 0.000 1 619 75 75 THR HA H 5.014 0.000 1 620 75 75 THR HB H 4.027 0.000 1 621 75 75 THR HG2 H 0.758 0.000 . 622 75 75 THR CA C 59.835 0.000 1 623 75 75 THR CB C 67.258 0.000 1 624 75 75 THR CG2 C 18.940 0.000 1 625 75 75 THR N N 118.401 0.000 1 626 76 76 LEU H H 9.447 0.000 1 627 76 76 LEU HA H 4.930 0.000 1 628 76 76 LEU HB2 H 1.434 0.000 2 629 76 76 LEU HB3 H 1.544 0.000 2 630 76 76 LEU HD1 H 0.546 0.000 . 631 76 76 LEU HD2 H 0.588 0.000 . 632 76 76 LEU HG H 1.709 0.000 1 633 76 76 LEU CA C 51.107 0.000 1 634 76 76 LEU CB C 40.841 0.004 1 635 76 76 LEU CD1 C 22.047 0.000 2 636 76 76 LEU CD2 C 22.732 0.000 2 637 76 76 LEU CG C 26.296 0.000 1 638 76 76 LEU N N 127.905 0.000 1 639 77 77 HIS HA H 4.976 0.000 1 640 77 77 HIS HB2 H 2.863 0.000 2 641 77 77 HIS HB3 H 2.863 0.000 2 642 77 77 HIS CA C 53.776 0.000 1 643 77 77 HIS CB C 28.438 0.000 1 644 78 78 LEU H H 8.450 0.000 1 645 78 78 LEU HA H 5.085 0.000 1 646 78 78 LEU HB2 H 0.887 0.000 2 647 78 78 LEU HB3 H 1.439 0.000 2 648 78 78 LEU HD1 H 0.577 0.000 . 649 78 78 LEU HD2 H 0.748 0.000 . 650 78 78 LEU HG H 1.228 0.000 1 651 78 78 LEU CA C 50.896 0.000 1 652 78 78 LEU CB C 41.916 0.000 1 653 78 78 LEU CD1 C 23.326 0.000 2 654 78 78 LEU CD2 C 20.400 0.000 2 655 78 78 LEU CG C 24.839 0.000 1 656 78 78 LEU N N 126.178 0.000 1 657 79 79 VAL H H 9.093 0.000 1 658 79 79 VAL HA H 4.053 0.000 1 659 79 79 VAL HB H 1.722 0.000 1 660 79 79 VAL HG1 H 0.840 0.000 . 661 79 79 VAL HG2 H 0.767 0.000 . 662 79 79 VAL CA C 59.054 0.000 1 663 79 79 VAL CB C 32.115 0.000 1 664 79 79 VAL CG1 C 18.865 0.000 2 665 79 79 VAL CG2 C 19.422 0.000 2 666 79 79 VAL N N 128.372 0.000 1 667 80 80 LEU H H 8.000 0.000 1 668 80 80 LEU HA H 5.105 0.000 1 669 80 80 LEU HB2 H 1.670 0.000 2 670 80 80 LEU HB3 H 1.449 0.000 2 671 80 80 LEU HD1 H 0.878 0.000 . 672 80 80 LEU HD2 H 0.773 0.000 . 673 80 80 LEU HG H 1.593 0.000 1 674 80 80 LEU CA C 50.556 0.000 1 675 80 80 LEU CB C 39.597 0.001 1 676 80 80 LEU CD1 C 22.358 0.000 2 677 80 80 LEU CD2 C 21.848 0.000 2 678 80 80 LEU CG C 25.320 0.000 1 679 80 80 LEU N N 126.145 0.000 1 680 81 81 ARG H H 8.470 0.000 1 681 81 81 ARG HA H 4.197 0.000 1 682 81 81 ARG HB2 H 1.574 0.000 2 683 81 81 ARG HB3 H 1.482 0.000 2 684 81 81 ARG HD2 H 3.098 0.000 2 685 81 81 ARG HD3 H 3.098 0.000 2 686 81 81 ARG HG2 H 1.821 0.000 2 687 81 81 ARG HG3 H 1.743 0.000 2 688 81 81 ARG CA C 53.133 0.000 1 689 81 81 ARG CB C 28.413 0.006 1 690 81 81 ARG CD C 40.775 0.000 1 691 81 81 ARG CG C 25.182 0.002 1 692 81 81 ARG N N 121.625 0.000 1 693 82 82 LEU H H 8.454 0.000 1 694 82 82 LEU HA H 4.339 0.000 1 695 82 82 LEU HB2 H 1.633 0.000 2 696 82 82 LEU HB3 H 1.488 0.000 2 697 82 82 LEU HD1 H 0.869 0.000 . 698 82 82 LEU HD2 H 0.806 0.000 . 699 82 82 LEU HG H 1.600 0.000 1 700 82 82 LEU CA C 52.081 0.000 1 701 82 82 LEU CB C 39.810 0.004 1 702 82 82 LEU CD1 C 22.611 0.000 2 703 82 82 LEU CD2 C 20.599 0.000 2 704 82 82 LEU CG C 24.552 0.000 1 705 82 82 LEU N N 123.832 0.000 1 706 83 83 ARG H H 8.404 0.000 1 707 83 83 ARG HA H 4.308 0.000 1 708 83 83 ARG HB2 H 1.825 0.000 2 709 83 83 ARG HB3 H 1.704 0.000 2 710 83 83 ARG HD2 H 1.627 0.000 2 711 83 83 ARG HD3 H 1.578 0.000 2 712 83 83 ARG HG2 H 1.822 0.000 2 713 83 83 ARG HG3 H 1.703 0.000 2 714 83 83 ARG CA C 53.258 0.000 1 715 83 83 ARG CB C 28.160 0.001 1 716 83 83 ARG CD C 40.635 0.001 1 717 83 83 ARG CG C 24.354 0.005 1 718 83 83 ARG N N 121.447 0.000 1 719 84 84 GLY H H 8.410 0.000 1 720 84 84 GLY HA2 H 3.929 0.000 2 721 84 84 GLY HA3 H 3.929 0.000 2 722 84 84 GLY CA C 42.751 0.000 1 723 84 84 GLY N N 110.030 0.000 1 724 85 85 GLY H H 8.295 0.000 1 725 85 85 GLY HA2 H 3.950 0.000 2 726 85 85 GLY HA3 H 3.950 0.000 2 727 85 85 GLY CA C 42.831 0.000 1 728 85 85 GLY N N 108.838 0.000 1 729 86 86 SER H H 8.292 0.000 1 730 86 86 SER HA H 4.405 0.000 1 731 86 86 SER HB2 H 3.909 0.000 2 732 86 86 SER HB3 H 3.843 0.000 2 733 86 86 SER CA C 55.965 0.000 1 734 86 86 SER CB C 61.232 0.001 1 735 86 86 SER N N 116.028 0.000 1 736 87 87 MET H H 8.470 0.000 1 737 87 87 MET HA H 4.447 0.000 1 738 87 87 MET HB2 H 2.115 0.000 2 739 87 87 MET HB3 H 2.016 0.000 2 740 87 87 MET HG2 H 2.587 0.000 2 741 87 87 MET HG3 H 2.498 0.000 2 742 87 87 MET CA C 53.281 0.000 1 743 87 87 MET CB C 29.788 0.003 1 744 87 87 MET CG C 29.488 0.001 1 745 87 87 MET N N 121.625 0.000 1 746 88 88 GLY H H 8.320 0.000 1 747 88 88 GLY HA2 H 3.919 0.000 2 748 88 88 GLY HA3 H 3.896 0.000 2 749 88 88 GLY CA C 43.060 0.000 1 750 88 88 GLY N N 109.625 0.000 1 751 89 89 GLY H H 8.256 0.000 1 752 89 89 GLY HA2 H 3.940 0.000 2 753 89 89 GLY HA3 H 3.910 0.000 2 754 89 89 GLY CA C 42.678 0.007 1 755 89 89 GLY N N 108.982 0.000 1 756 90 90 ALA H H 8.203 0.000 1 757 90 90 ALA HA H 4.255 0.000 1 758 90 90 ALA HB H 1.393 0.000 . 759 90 90 ALA CA C 50.763 0.000 1 760 90 90 ALA CB C 16.364 0.000 1 761 90 90 ALA N N 124.065 0.000 1 762 91 91 ALA H H 8.273 0.000 1 763 91 91 ALA HA H 4.204 0.000 1 764 91 91 ALA HB H 1.371 0.000 . 765 91 91 ALA CA C 51.080 0.000 1 766 91 91 ALA CB C 16.036 0.000 1 767 91 91 ALA N N 121.985 0.000 1 768 92 92 ASP H H 8.022 0.000 1 769 92 92 ASP HA H 4.455 0.000 1 770 92 92 ASP HB2 H 2.708 0.000 2 771 92 92 ASP HB3 H 2.681 0.000 2 772 92 92 ASP CA C 52.664 0.000 1 773 92 92 ASP CB C 37.925 0.002 1 774 92 92 ASP N N 118.621 0.000 1 775 93 93 GLU H H 8.282 0.000 1 776 93 93 GLU HA H 3.912 0.000 1 777 93 93 GLU HB2 H 2.150 0.000 2 778 93 93 GLU HB3 H 2.052 0.000 2 779 93 93 GLU HG2 H 2.213 0.000 2 780 93 93 GLU HG3 H 2.185 0.000 2 781 93 93 GLU CA C 56.947 0.000 1 782 93 93 GLU CB C 27.413 0.000 1 783 93 93 GLU CG C 33.936 0.003 1 784 93 93 GLU N N 122.247 0.000 1 785 94 94 GLU H H 8.194 0.000 1 786 94 94 GLU HA H 3.940 0.000 1 787 94 94 GLU HB2 H 2.080 0.000 2 788 94 94 GLU HB3 H 2.041 0.000 2 789 94 94 GLU HG2 H 2.347 0.000 2 790 94 94 GLU HG3 H 2.295 0.000 2 791 94 94 GLU CA C 56.681 0.000 1 792 94 94 GLU CB C 26.127 0.003 1 793 94 94 GLU CG C 33.353 0.001 1 794 94 94 GLU N N 118.024 0.000 1 795 95 95 GLU H H 7.816 0.000 1 796 95 95 GLU HA H 4.121 0.000 1 797 95 95 GLU HB2 H 2.115 0.000 2 798 95 95 GLU HB3 H 2.039 0.000 2 799 95 95 GLU HG2 H 2.274 0.000 2 800 95 95 GLU CA C 56.162 0.000 1 801 95 95 GLU CB C 26.403 0.006 1 802 95 95 GLU CG C 32.927 0.000 1 803 95 95 GLU N N 120.028 0.000 1 804 96 96 LEU H H 7.637 0.000 1 805 96 96 LEU HA H 3.988 0.000 1 806 96 96 LEU HB2 H 1.987 0.000 2 807 96 96 LEU HB3 H 1.444 0.000 2 808 96 96 LEU HD1 H 0.940 0.000 . 809 96 96 LEU HD2 H 0.851 0.000 . 810 96 96 LEU HG H 0.931 0.000 1 811 96 96 LEU CA C 55.303 0.000 1 812 96 96 LEU CB C 39.038 0.003 1 813 96 96 LEU CD1 C 23.092 0.000 2 814 96 96 LEU CD2 C 20.188 0.000 2 815 96 96 LEU CG C 20.172 0.000 1 816 96 96 LEU N N 119.866 0.000 1 817 97 97 ILE H H 8.044 0.000 1 818 97 97 ILE HA H 3.478 0.000 1 819 97 97 ILE HB H 1.979 0.000 1 820 97 97 ILE HD1 H 0.674 0.000 . 821 97 97 ILE HG12 H 0.966 0.000 2 822 97 97 ILE HG13 H 1.666 0.000 2 823 97 97 ILE HG2 H 0.783 0.000 . 824 97 97 ILE CA C 62.054 0.000 1 825 97 97 ILE CB C 34.541 0.000 1 826 97 97 ILE CD1 C 9.649 0.000 1 827 97 97 ILE CG1 C 26.203 0.001 1 828 97 97 ILE CG2 C 14.358 0.000 1 829 97 97 ILE N N 119.088 0.000 1 830 98 98 ARG H H 7.991 0.000 1 831 98 98 ARG HA H 3.793 0.000 1 832 98 98 ARG HB2 H 1.931 0.000 2 833 98 98 ARG HB3 H 1.870 0.000 2 834 98 98 ARG HD2 H 3.144 0.000 2 835 98 98 ARG HD3 H 3.163 0.000 2 836 98 98 ARG HG2 H 1.731 0.000 2 837 98 98 ARG HG3 H 1.523 0.000 2 838 98 98 ARG CA C 57.509 0.000 1 839 98 98 ARG CB C 27.191 0.000 1 840 98 98 ARG CD C 40.483 0.001 1 841 98 98 ARG CG C 24.948 0.007 1 842 98 98 ARG N N 119.225 0.000 1 843 99 99 LYS H H 8.101 0.000 1 844 99 99 LYS HA H 3.968 0.000 1 845 99 99 LYS HB2 H 1.827 0.000 2 846 99 99 LYS HB3 H 1.935 0.000 2 847 99 99 LYS HD2 H 1.644 0.000 2 848 99 99 LYS HD3 H 1.630 0.000 2 849 99 99 LYS HE2 H 3.004 0.000 2 850 99 99 LYS HE3 H 2.765 0.000 2 851 99 99 LYS HG2 H 1.579 0.000 2 852 99 99 LYS HG3 H 1.408 0.000 2 853 99 99 LYS CA C 56.455 0.000 1 854 99 99 LYS CB C 29.531 0.000 1 855 99 99 LYS CD C 26.319 0.000 1 856 99 99 LYS CE C 39.525 0.005 1 857 99 99 LYS CG C 22.740 0.004 1 858 99 99 LYS N N 119.464 0.000 1 859 100 100 ALA H H 8.167 0.000 1 860 100 100 ALA HA H 3.789 0.000 1 861 100 100 ALA HB H 1.326 0.000 . 862 100 100 ALA CA C 52.451 0.000 1 863 100 100 ALA CB C 16.259 0.000 1 864 100 100 ALA N N 122.398 0.000 1 865 101 101 ILE H H 8.777 0.000 1 866 101 101 ILE HA H 3.191 0.000 1 867 101 101 ILE HB H 2.000 0.000 1 868 101 101 ILE HD1 H 0.658 0.000 . 869 101 101 ILE HG12 H 0.661 0.000 2 870 101 101 ILE HG13 H 0.714 0.000 2 871 101 101 ILE HG2 H 0.740 0.000 . 872 101 101 ILE CA C 62.910 0.000 1 873 101 101 ILE CB C 34.544 0.000 1 874 101 101 ILE CD1 C 10.552 0.000 1 875 101 101 ILE CG1 C 27.346 0.001 1 876 101 101 ILE CG2 C 13.790 0.000 1 877 101 101 ILE N N 120.431 0.000 1 878 102 102 GLU H H 7.890 0.000 1 879 102 102 GLU HA H 3.848 0.000 1 880 102 102 GLU HB2 H 2.050 0.000 2 881 102 102 GLU HB3 H 2.100 0.000 2 882 102 102 GLU HG2 H 2.334 0.000 2 883 102 102 GLU HG3 H 2.100 0.000 2 884 102 102 GLU CA C 57.079 0.000 1 885 102 102 GLU CB C 26.769 0.002 1 886 102 102 GLU CG C 33.424 0.002 1 887 102 102 GLU N N 120.248 0.000 1 888 103 103 LEU H H 8.194 0.000 1 889 103 103 LEU HA H 3.912 0.000 1 890 103 103 LEU HB2 H 1.241 0.000 2 891 103 103 LEU HB3 H 1.385 0.000 2 892 103 103 LEU HD1 H 0.751 0.000 . 893 103 103 LEU HD2 H 0.789 0.000 . 894 103 103 LEU HG H 1.524 0.000 1 895 103 103 LEU CA C 55.078 0.000 1 896 103 103 LEU CB C 38.963 0.000 1 897 103 103 LEU CD1 C 21.213 0.000 2 898 103 103 LEU CD2 C 22.046 0.000 2 899 103 103 LEU CG C 23.976 0.000 1 900 103 103 LEU N N 120.341 0.000 1 901 104 104 SER H H 8.268 0.000 1 902 104 104 SER HA H 4.120 0.000 1 903 104 104 SER HB2 H 3.754 0.000 2 904 104 104 SER HB3 H 3.735 0.000 2 905 104 104 SER CA C 58.301 0.000 1 906 104 104 SER CB C 60.193 0.005 1 907 104 104 SER N N 115.150 0.000 1 908 105 105 LEU H H 7.501 0.000 1 909 105 105 LEU HA H 4.041 0.000 1 910 105 105 LEU HB2 H 1.700 0.000 2 911 105 105 LEU HB3 H 1.466 0.000 2 912 105 105 LEU HD1 H 0.767 0.000 . 913 105 105 LEU HD2 H 0.629 0.000 . 914 105 105 LEU HG H 1.437 0.000 1 915 105 105 LEU CA C 53.995 0.000 1 916 105 105 LEU CB C 39.597 0.001 1 917 105 105 LEU CD1 C 22.473 0.000 2 918 105 105 LEU CD2 C 20.016 0.000 2 919 105 105 LEU CG C 24.159 0.000 1 920 105 105 LEU N N 124.223 0.000 1 921 106 106 LYS H H 7.542 0.000 1 922 106 106 LYS HA H 4.090 0.000 1 923 106 106 LYS HB2 H 1.907 0.000 2 924 106 106 LYS HB3 H 1.865 0.000 2 925 106 106 LYS HD2 H 1.616 0.000 2 926 106 106 LYS HD3 H 1.615 0.000 2 927 106 106 LYS HE2 H 2.899 0.000 2 928 106 106 LYS HG2 H 1.522 0.000 2 929 106 106 LYS HG3 H 1.392 0.000 2 930 106 106 LYS CA C 55.495 0.000 1 931 106 106 LYS CB C 29.941 0.004 1 932 106 106 LYS CD C 26.491 0.002 1 933 106 106 LYS CE C 39.450 0.000 1 934 106 106 LYS CG C 22.410 0.002 1 935 106 106 LYS N N 120.328 0.000 1 936 107 107 GLU H H 7.884 0.000 1 937 107 107 GLU HA H 4.210 0.000 1 938 107 107 GLU HB2 H 2.121 0.000 2 939 107 107 GLU HB3 H 2.042 0.000 2 940 107 107 GLU CA C 54.509 0.000 1 941 107 107 GLU CB C 27.239 0.002 1 942 107 107 GLU N N 118.621 0.000 1 943 108 108 SER H H 7.923 0.000 1 944 108 108 SER HA H 4.385 0.000 1 945 108 108 SER HB2 H 3.787 0.000 2 946 108 108 SER HB3 H 3.716 0.000 2 947 108 108 SER CA C 56.442 0.000 1 948 108 108 SER CB C 60.953 0.004 1 949 108 108 SER N N 115.670 0.000 1 950 109 109 ARG H H 8.068 0.000 1 951 109 109 ARG HA H 4.307 0.000 1 952 109 109 ARG HB2 H 1.859 0.000 2 953 109 109 ARG HB3 H 1.761 0.000 2 954 109 109 ARG HD2 H 3.112 0.000 2 955 109 109 ARG HD3 H 2.975 0.000 2 956 109 109 ARG HG2 H 1.581 0.000 2 957 109 109 ARG HG3 H 1.549 0.000 2 958 109 109 ARG CA C 53.732 0.000 1 959 109 109 ARG CB C 27.968 0.000 1 960 109 109 ARG CD C 40.636 0.001 1 961 109 109 ARG CG C 24.405 0.000 1 962 109 109 ARG N N 122.313 0.000 1 963 110 110 ASN H H 8.292 0.000 1 964 110 110 ASN HA H 4.720 0.000 1 965 110 110 ASN HB2 H 2.836 0.000 2 966 110 110 ASN HB3 H 2.742 0.000 2 967 110 110 ASN CA C 50.750 0.000 1 968 110 110 ASN CB C 36.197 0.001 1 969 110 110 ASN N N 119.304 0.000 1 970 111 111 SER H H 8.244 0.000 1 971 111 111 SER HA H 4.423 0.000 1 972 111 111 SER HB2 H 3.844 0.000 2 973 111 111 SER HB3 H 3.910 0.000 2 974 111 111 SER CA C 55.990 0.000 1 975 111 111 SER CB C 61.027 0.000 1 976 111 111 SER N N 116.119 0.000 1 977 112 112 GLY H H 8.327 0.000 1 978 112 112 GLY HA2 H 3.944 0.000 2 979 112 112 GLY HA3 H 3.912 0.000 2 980 112 112 GLY CA C 42.733 0.004 1 981 112 112 GLY N N 110.442 0.000 1 982 113 113 GLY H H 8.097 0.000 1 983 113 113 GLY HA2 H 3.831 0.000 2 984 113 113 GLY HA3 H 3.785 0.000 2 985 113 113 GLY CA C 42.435 0.000 1 986 113 113 GLY N N 108.745 0.000 1 987 114 114 TYR H H 7.529 0.000 1 988 114 114 TYR HA H 4.345 0.000 1 989 114 114 TYR HB2 H 3.020 0.000 2 990 114 114 TYR HB3 H 2.815 0.000 2 991 114 114 TYR CA C 56.450 0.000 1 992 114 114 TYR CB C 36.930 0.000 1 993 114 114 TYR N N 124.580 0.000 1 stop_ save_