data_17265 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of fusion of CtIP (641-685) to LMO4-LIM1 (18-82) ; _BMRB_accession_number 17265 _BMRB_flat_file_name bmr17265.str _Entry_type original _Submission_date 2010-10-24 _Accession_date 2010-10-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; CtIP on N-terminus, followed by 11-residue linker, LMO4-LIM1 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liew 'Chu Wai' . . 2 Stokes Philippa H. . 3 Kwan Ann H. . 4 Matthews Jacqui M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 658 "13C chemical shifts" 429 "15N chemical shifts" 128 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-13 update BMRB 'update entry citation' 2011-06-07 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_CtIP-LMO4-LIM1 _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (15)N and (13)C assignments of an intramolecular LMO4-LIM1/CtIP complex.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21643835 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liew 'Chu Wai' . . 2 Kwan Ann H. . 3 Stokes Philippa H. . 4 Mackay Joel P. . 5 Matthews Jacqueline M. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 6 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 31 _Page_last 34 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Fusion protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Fusion_protein $Fusion_protein 'ZINC ION_1' $ZN 'ZINC ION_2' $ZN 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_Fusion_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Fusion_protein _Molecular_mass 13075.729 _Mol_thiol_state 'all other bound' loop_ _Biological_function 'transcriptional regulation; DNA damage repair; Cell-cycle control' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 123 _Mol_residue_sequence ; GSSLQNNQDVSFENIQWSID PGADLSQYKMDVTVIDTKDG SQSKLGGGGSGGHMGSGGLS WKRCAGCGGKIADRFLLYAM DSYWHSRCLKCSSCQAQLGD IGTSSYTKSGMILCRNDYIR LFG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 639 GLY 2 640 SER 3 641 SER 4 642 LEU 5 643 GLN 6 644 ASN 7 645 ASN 8 646 GLN 9 647 ASP 10 648 VAL 11 649 SER 12 650 PHE 13 651 GLU 14 652 ASN 15 653 ILE 16 654 GLN 17 655 TRP 18 656 SER 19 657 ILE 20 658 ASP 21 659 PRO 22 660 GLY 23 661 ALA 24 662 ASP 25 663 LEU 26 664 SER 27 665 GLN 28 666 TYR 29 667 LYS 30 668 MET 31 669 ASP 32 670 VAL 33 671 THR 34 672 VAL 35 673 ILE 36 674 ASP 37 675 THR 38 676 LYS 39 677 ASP 40 678 GLY 41 679 SER 42 680 GLN 43 681 SER 44 682 LYS 45 683 LEU 46 684 GLY 47 685 GLY 48 901 GLY 49 902 GLY 50 903 SER 51 904 GLY 52 905 GLY 53 906 HIS 54 907 MET 55 908 GLY 56 909 SER 57 910 GLY 58 911 GLY 59 18 LEU 60 19 SER 61 20 TRP 62 21 LYS 63 22 ARG 64 23 CYS 65 24 ALA 66 25 GLY 67 26 CYS 68 27 GLY 69 28 GLY 70 29 LYS 71 30 ILE 72 31 ALA 73 32 ASP 74 33 ARG 75 34 PHE 76 35 LEU 77 36 LEU 78 37 TYR 79 38 ALA 80 39 MET 81 40 ASP 82 41 SER 83 42 TYR 84 43 TRP 85 44 HIS 86 45 SER 87 46 ARG 88 47 CYS 89 48 LEU 90 49 LYS 91 50 CYS 92 51 SER 93 52 SER 94 53 CYS 95 54 GLN 96 55 ALA 97 56 GLN 98 57 LEU 99 58 GLY 100 59 ASP 101 60 ILE 102 61 GLY 103 62 THR 104 63 SER 105 64 SER 106 65 TYR 107 66 THR 108 67 LYS 109 68 SER 110 69 GLY 111 70 MET 112 71 ILE 113 72 LEU 114 73 CYS 115 74 ARG 116 75 ASN 117 76 ASP 118 77 TYR 119 78 ILE 120 79 ARG 121 80 LEU 122 81 PHE 123 82 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 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 1M3V "Flin4: Fusion Of The Lim Binding Domain Of Ldb1 And The N- Terminal Lim Domain Of Lmo4" 54.47 122 98.51 98.51 1.54e-39 PDB 1RUT "Complex Of Lmo4 Lim Domains 1 And 2 With The Ldb1 Lid Domain" 54.47 188 98.51 98.51 1.01e-38 PDB 2DFY "Crystal Structure Of A Cyclized Protein Fusion Of Lmo4 Lim Domains 1 And 2 With The Lim Interacting Domain Of Ldb1" 52.85 195 100.00 100.00 2.95e-38 PDB 2L4Z "Nmr Structure Of Fusion Of Ctip (641-685) To Lmo4-lim1 (18-82)" 100.00 123 100.00 100.00 3.16e-82 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:52:42 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . 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 $Fusion_protein Human 9606 Eukaryota Metazoa Homo sapiens RBBP8 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 $Fusion_protein 'recombinant technology' . Escherichia coli BL21(DE3) pGEX-2T 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 $Fusion_protein 150 uM [U-15N] 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Fusion_protein 500 uM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Fusion_protein 300 uM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Fusion_protein 500 uM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.1-2.1 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details 'TCI Cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'TCI Cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_CCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_2D_1H-1H_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 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' 150 . mM pH 6 0.5 pH pressure 1 . atm temperature 291 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6 0.5 pH pressure 1 . atm temperature 281 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6 0.5 pH pressure 1 . atm temperature 303 . 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HNCO' '3D 1H-15N NOESY' '3D HNHA' '3D C(CO)NH' '3D HCCH-TOCSY' '3D CCH-TOCSY' '3D 1H-13C NOESY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 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 1 641 3 SER H H 8.587 0.002 1 2 641 3 SER HA H 4.488 0.006 1 3 641 3 SER HB2 H 3.893 0.004 2 4 641 3 SER HB3 H 3.893 0.004 2 5 641 3 SER CA C 58.566 0.094 1 6 641 3 SER CB C 63.801 0.021 1 7 641 3 SER N N 118.562 0.019 1 8 642 4 LEU H H 8.362 0.002 1 9 642 4 LEU HA H 4.349 0.000 1 10 642 4 LEU HB2 H 1.608 0.000 2 11 642 4 LEU HB3 H 1.608 0.000 2 12 642 4 LEU C C 176.178 0.000 1 13 642 4 LEU CA C 55.436 0.104 1 14 642 4 LEU CB C 42.266 0.086 1 15 642 4 LEU N N 124.109 0.003 1 16 643 5 GLN H H 8.318 0.003 1 17 643 5 GLN HA H 4.302 0.000 1 18 643 5 GLN HB2 H 2.794 0.000 2 19 643 5 GLN HB3 H 2.023 0.000 2 20 643 5 GLN C C 178.049 0.000 1 21 643 5 GLN CA C 55.875 0.038 1 22 643 5 GLN CB C 29.506 0.065 1 23 643 5 GLN N N 120.695 0.007 1 24 644 6 ASN H H 8.452 0.002 1 25 644 6 ASN HA H 4.302 0.000 1 26 644 6 ASN HB2 H 2.800 0.000 2 27 644 6 ASN HB3 H 2.023 0.000 2 28 644 6 ASN C C 178.563 0.000 1 29 644 6 ASN CA C 53.401 0.093 1 30 644 6 ASN CB C 38.840 0.049 1 31 644 6 ASN N N 120.033 0.022 1 32 645 7 ASN H H 8.457 0.003 1 33 645 7 ASN HA H 4.664 0.008 1 34 645 7 ASN HB2 H 2.835 0.002 2 35 645 7 ASN HB3 H 2.766 0.013 2 36 645 7 ASN C C 178.540 0.000 1 37 645 7 ASN CA C 53.517 0.119 1 38 645 7 ASN CB C 38.787 0.013 1 39 645 7 ASN N N 119.486 0.085 1 40 646 8 GLN H H 8.382 0.008 1 41 646 8 GLN HA H 4.293 0.015 1 42 646 8 GLN HB2 H 2.129 0.002 2 43 646 8 GLN HB3 H 1.978 0.001 2 44 646 8 GLN C C 178.563 0.000 1 45 646 8 GLN CA C 55.998 0.098 1 46 646 8 GLN CB C 29.492 0.002 1 47 646 8 GLN N N 120.265 0.042 1 48 647 9 ASP H H 8.370 0.005 1 49 647 9 ASP HA H 4.612 0.004 1 50 647 9 ASP HB2 H 2.712 0.002 2 51 647 9 ASP HB3 H 2.624 0.022 2 52 647 9 ASP C C 177.535 0.000 1 53 647 9 ASP CA C 54.530 0.153 1 54 647 9 ASP CB C 41.133 0.052 1 55 647 9 ASP N N 121.750 0.064 1 56 648 10 VAL H H 8.064 0.009 1 57 648 10 VAL HA H 4.135 0.005 1 58 648 10 VAL HB H 2.060 0.013 1 59 648 10 VAL HG1 H 0.877 0.008 1 60 648 10 VAL HG2 H 0.848 0.005 1 61 648 10 VAL C C 177.605 0.000 1 62 648 10 VAL CA C 62.183 0.156 1 63 648 10 VAL CB C 32.731 0.049 1 64 648 10 VAL CG1 C 20.237 0.127 2 65 648 10 VAL CG2 C 21.237 0.028 2 66 648 10 VAL N N 120.176 0.026 1 67 649 11 SER H H 8.356 0.003 1 68 649 11 SER HA H 4.410 0.004 1 69 649 11 SER HB2 H 3.804 0.007 2 70 649 11 SER HB3 H 3.804 0.007 2 71 649 11 SER C C 179.101 0.000 1 72 649 11 SER CA C 58.400 0.017 1 73 649 11 SER CB C 63.861 0.018 1 74 649 11 SER N N 119.297 0.014 1 75 650 12 PHE H H 8.297 0.004 1 76 650 12 PHE HA H 4.578 0.009 1 77 650 12 PHE HB2 H 3.167 0.010 2 78 650 12 PHE HB3 H 3.026 0.005 2 79 650 12 PHE HD1 H 7.229 0.003 3 80 650 12 PHE HD2 H 7.229 0.003 3 81 650 12 PHE C C 177.862 0.000 1 82 650 12 PHE CA C 58.167 0.058 1 83 650 12 PHE CB C 39.446 0.035 1 84 650 12 PHE N N 122.672 0.023 1 85 651 13 GLU H H 8.328 0.003 1 86 651 13 GLU HA H 4.168 0.007 1 87 651 13 GLU HB2 H 2.104 0.004 2 88 651 13 GLU HB3 H 1.922 0.006 2 89 651 13 GLU HG2 H 2.293 0.002 2 90 651 13 GLU HG3 H 2.293 0.002 2 91 651 13 GLU C C 177.628 0.000 1 92 651 13 GLU CA C 57.272 0.097 1 93 651 13 GLU CB C 30.448 0.101 1 94 651 13 GLU CG C 34.288 0.022 1 95 651 13 GLU N N 121.389 0.015 1 96 652 14 ASN H H 8.317 0.004 1 97 652 14 ASN HA H 4.671 0.018 1 98 652 14 ASN HB2 H 2.789 0.010 2 99 652 14 ASN HB3 H 2.681 0.008 2 100 652 14 ASN HD21 H 6.923 0.006 2 101 652 14 ASN HD22 H 7.581 0.003 2 102 652 14 ASN C C 178.470 0.000 1 103 652 14 ASN CA C 53.281 0.138 1 104 652 14 ASN CB C 38.818 0.025 1 105 652 14 ASN N N 119.310 0.022 1 106 652 14 ASN ND2 N 113.030 0.028 1 107 653 15 ILE H H 7.967 0.005 1 108 653 15 ILE HA H 4.025 0.006 1 109 653 15 ILE HB H 1.729 0.005 1 110 653 15 ILE HD1 H 0.797 0.011 1 111 653 15 ILE HG12 H 1.379 0.006 2 112 653 15 ILE HG13 H 1.089 0.008 2 113 653 15 ILE HG2 H 0.628 0.011 1 114 653 15 ILE C C 177.441 0.000 1 115 653 15 ILE CA C 61.373 0.086 1 116 653 15 ILE CB C 38.657 0.081 1 117 653 15 ILE CD1 C 13.002 0.127 1 118 653 15 ILE CG1 C 27.280 0.055 1 119 653 15 ILE CG2 C 17.145 0.090 1 120 653 15 ILE N N 121.489 0.022 1 121 654 16 GLN H H 8.322 0.003 1 122 654 16 GLN HA H 4.260 0.003 1 123 654 16 GLN HB2 H 1.967 0.007 2 124 654 16 GLN HB3 H 1.868 0.004 2 125 654 16 GLN HE21 H 7.416 0.002 2 126 654 16 GLN HE22 H 6.829 0.001 2 127 654 16 GLN HG2 H 2.186 0.019 2 128 654 16 GLN HG3 H 2.186 0.019 2 129 654 16 GLN C C 178.049 0.000 1 130 654 16 GLN CA C 55.803 0.138 1 131 654 16 GLN CB C 29.203 0.132 1 132 654 16 GLN CG C 33.609 0.064 1 133 654 16 GLN N N 124.087 0.015 1 134 654 16 GLN NE2 N 112.821 0.000 1 135 655 17 TRP H H 8.048 0.003 1 136 655 17 TRP HA H 4.679 0.023 1 137 655 17 TRP HB2 H 3.313 0.012 2 138 655 17 TRP HB3 H 3.203 0.008 2 139 655 17 TRP HD1 H 7.229 0.002 1 140 655 17 TRP HE1 H 10.107 0.001 1 141 655 17 TRP HE3 H 7.577 0.001 1 142 655 17 TRP HH2 H 7.173 0.004 1 143 655 17 TRP HZ2 H 7.434 0.000 1 144 655 17 TRP HZ3 H 7.095 0.000 1 145 655 17 TRP C C 177.581 0.000 1 146 655 17 TRP CA C 57.146 0.119 1 147 655 17 TRP CB C 29.770 0.046 1 148 655 17 TRP N N 122.663 0.020 1 149 656 18 SER H H 8.139 0.002 1 150 656 18 SER HA H 4.399 0.008 1 151 656 18 SER HB2 H 3.770 0.005 2 152 656 18 SER HB3 H 3.704 0.002 2 153 656 18 SER C C 179.709 0.000 1 154 656 18 SER CA C 58.142 0.088 1 155 656 18 SER CB C 64.097 0.061 1 156 656 18 SER N N 117.082 0.018 1 157 657 19 ILE H H 8.021 0.003 1 158 657 19 ILE HA H 4.130 0.030 1 159 657 19 ILE HB H 1.819 0.016 1 160 657 19 ILE HD1 H 0.861 0.013 1 161 657 19 ILE HG12 H 1.451 0.012 2 162 657 19 ILE HG13 H 1.148 0.028 2 163 657 19 ILE HG2 H 0.876 0.014 1 164 657 19 ILE C C 178.166 0.000 1 165 657 19 ILE CA C 61.111 0.177 1 166 657 19 ILE CB C 38.818 0.153 1 167 657 19 ILE CD1 C 12.966 0.144 1 168 657 19 ILE CG1 C 27.271 0.043 1 169 657 19 ILE CG2 C 17.214 0.127 1 170 657 19 ILE N N 121.980 0.016 1 171 658 20 ASP H H 8.403 0.003 1 172 658 20 ASP HA H 4.813 0.008 1 173 658 20 ASP HB2 H 2.762 0.005 2 174 658 20 ASP HB3 H 2.559 0.008 2 175 658 20 ASP CA C 51.900 0.067 1 176 658 20 ASP CB C 41.294 0.062 1 177 658 20 ASP N N 125.720 0.039 1 178 659 21 PRO HA H 4.409 0.014 1 179 659 21 PRO HB2 H 2.285 0.028 2 180 659 21 PRO HB3 H 1.992 0.022 2 181 659 21 PRO HD2 H 3.813 0.014 2 182 659 21 PRO HD3 H 3.813 0.014 2 183 659 21 PRO HG2 H 1.978 0.006 2 184 659 21 PRO HG3 H 1.978 0.006 2 185 659 21 PRO C C 175.898 0.000 1 186 659 21 PRO CA C 63.868 0.073 1 187 659 21 PRO CB C 32.039 0.059 1 188 659 21 PRO CD C 50.823 0.043 1 189 659 21 PRO CG C 27.249 0.110 1 190 660 22 GLY H H 8.564 0.003 1 191 660 22 GLY HA2 H 3.982 0.006 1 192 660 22 GLY HA3 H 3.850 0.005 2 193 660 22 GLY C C 179.148 0.000 1 194 660 22 GLY CA C 45.304 0.071 1 195 660 22 GLY N N 108.282 0.025 1 196 661 23 ALA H H 7.924 0.003 1 197 661 23 ALA HA H 4.269 0.005 1 198 661 23 ALA HB H 1.410 0.005 1 199 661 23 ALA C C 176.015 0.000 1 200 661 23 ALA CA C 52.810 0.159 1 201 661 23 ALA CB C 19.418 0.149 1 202 661 23 ALA N N 123.894 0.011 1 203 662 24 ASP H H 8.390 0.003 1 204 662 24 ASP HA H 4.648 0.006 1 205 662 24 ASP HB2 H 2.844 0.005 2 206 662 24 ASP HB3 H 2.730 0.008 2 207 662 24 ASP C C 176.623 0.000 1 208 662 24 ASP CA C 54.337 0.122 1 209 662 24 ASP CB C 41.005 0.031 1 210 662 24 ASP N N 119.700 0.034 1 211 663 25 LEU H H 8.386 0.003 1 212 663 25 LEU HA H 4.339 0.007 1 213 663 25 LEU HB2 H 1.613 0.004 2 214 663 25 LEU HB3 H 1.613 0.004 2 215 663 25 LEU HD1 H 0.626 0.011 1 216 663 25 LEU HD2 H 0.701 0.003 1 217 663 25 LEU HG H 1.559 0.020 1 218 663 25 LEU C C 175.384 0.000 1 219 663 25 LEU CA C 55.845 0.043 1 220 663 25 LEU CB C 41.726 0.075 1 221 663 25 LEU CD1 C 24.943 0.039 2 222 663 25 LEU CD2 C 23.291 0.065 2 223 663 25 LEU CG C 27.110 0.051 1 224 663 25 LEU N N 124.309 0.017 1 225 664 26 SER H H 8.336 0.003 1 226 664 26 SER HA H 4.173 0.010 1 227 664 26 SER HB2 H 3.960 0.004 2 228 664 26 SER HB3 H 3.960 0.004 2 229 664 26 SER C C 177.184 0.000 1 230 664 26 SER CA C 61.461 0.065 1 231 664 26 SER CB C 63.114 0.061 1 232 664 26 SER N N 115.215 0.065 1 233 665 27 GLN H H 8.268 0.005 1 234 665 27 GLN HA H 4.053 0.006 1 235 665 27 GLN HB2 H 1.765 0.005 2 236 665 27 GLN HB3 H 1.615 0.008 2 237 665 27 GLN HE21 H 7.389 0.001 2 238 665 27 GLN HE22 H 6.829 0.002 2 239 665 27 GLN HG2 H 1.843 0.005 2 240 665 27 GLN HG3 H 1.760 0.013 2 241 665 27 GLN C C 177.792 0.000 1 242 665 27 GLN CA C 57.515 0.113 1 243 665 27 GLN CB C 28.327 0.096 1 244 665 27 GLN CG C 33.217 0.033 1 245 665 27 GLN N N 121.172 0.020 1 246 665 27 GLN NE2 N 112.400 0.000 1 247 666 28 TYR H H 7.790 0.004 1 248 666 28 TYR HA H 4.752 0.007 1 249 666 28 TYR HB2 H 3.649 0.010 2 250 666 28 TYR HB3 H 2.525 0.010 2 251 666 28 TYR HD1 H 7.249 0.009 3 252 666 28 TYR HD2 H 7.249 0.009 3 253 666 28 TYR HE1 H 6.820 0.002 3 254 666 28 TYR HE2 H 6.820 0.002 3 255 666 28 TYR C C 179.194 0.000 1 256 666 28 TYR CA C 57.408 0.087 1 257 666 28 TYR CB C 38.006 0.083 1 258 666 28 TYR N N 117.153 0.042 1 259 667 29 LYS H H 7.185 0.004 1 260 667 29 LYS HA H 3.838 0.011 1 261 667 29 LYS HB2 H 1.684 0.007 2 262 667 29 LYS HB3 H 1.628 0.008 2 263 667 29 LYS HD2 H 1.171 0.009 2 264 667 29 LYS HD3 H 1.171 0.009 2 265 667 29 LYS HE2 H 2.956 0.003 2 266 667 29 LYS HE3 H 2.956 0.003 2 267 667 29 LYS HG2 H 1.180 0.007 2 268 667 29 LYS HG3 H 1.180 0.007 2 269 667 29 LYS C C 177.464 0.000 1 270 667 29 LYS CA C 56.869 0.122 1 271 667 29 LYS CB C 32.914 0.106 1 272 667 29 LYS CD C 29.178 0.092 1 273 667 29 LYS CE C 42.043 0.043 1 274 667 29 LYS CG C 24.812 0.094 1 275 667 29 LYS N N 121.144 0.064 1 276 668 30 MET H H 8.644 0.005 1 277 668 30 MET HA H 4.295 0.004 1 278 668 30 MET HB2 H 1.811 0.008 2 279 668 30 MET HB3 H 1.414 0.006 2 280 668 30 MET HE H 2.001 0.003 1 281 668 30 MET HG2 H 2.202 0.005 2 282 668 30 MET HG3 H 2.202 0.005 2 283 668 30 MET C C 178.844 0.000 1 284 668 30 MET CA C 54.719 0.059 1 285 668 30 MET CB C 35.202 0.123 1 286 668 30 MET CE C 16.692 0.071 1 287 668 30 MET CG C 31.105 0.081 1 288 668 30 MET N N 128.446 0.025 1 289 669 31 ASP H H 8.509 0.003 1 290 669 31 ASP HA H 4.592 0.008 1 291 669 31 ASP HB2 H 2.620 0.002 2 292 669 31 ASP HB3 H 2.507 0.004 2 293 669 31 ASP C C 178.189 0.000 1 294 669 31 ASP CA C 54.855 0.132 1 295 669 31 ASP CB C 41.193 0.053 1 296 669 31 ASP N N 126.588 0.016 1 297 670 32 VAL H H 8.423 0.003 1 298 670 32 VAL HA H 4.440 0.007 1 299 670 32 VAL HB H 1.893 0.005 1 300 670 32 VAL HG1 H 0.722 0.006 1 301 670 32 VAL HG2 H 0.652 0.004 1 302 670 32 VAL C C 178.142 0.000 1 303 670 32 VAL CA C 61.905 0.099 1 304 670 32 VAL CB C 33.857 0.076 1 305 670 32 VAL CG1 C 22.535 0.107 2 306 670 32 VAL CG2 C 21.334 0.085 2 307 670 32 VAL N N 125.608 0.014 1 308 671 33 THR H H 8.941 0.003 1 309 671 33 THR HA H 4.696 0.006 1 310 671 33 THR HB H 4.248 0.004 1 311 671 33 THR HG2 H 1.266 0.003 1 312 671 33 THR C C 180.761 0.000 1 313 671 33 THR CA C 61.737 0.060 1 314 671 33 THR CB C 71.331 0.053 1 315 671 33 THR CG2 C 21.691 0.056 1 316 671 33 THR N N 124.804 0.018 1 317 672 34 VAL H H 8.964 0.004 1 318 672 34 VAL HA H 4.555 0.008 1 319 672 34 VAL HB H 2.043 0.005 1 320 672 34 VAL HG1 H 0.981 0.006 1 321 672 34 VAL HG2 H 0.917 0.007 1 322 672 34 VAL C C 177.909 0.000 1 323 672 34 VAL CA C 62.282 0.115 1 324 672 34 VAL CB C 32.491 0.231 1 325 672 34 VAL CG1 C 21.247 0.102 2 326 672 34 VAL CG2 C 20.822 0.090 2 327 672 34 VAL N N 127.344 0.067 1 328 673 35 ILE H H 9.508 0.002 1 329 673 35 ILE HA H 4.372 0.006 1 330 673 35 ILE HB H 1.903 0.011 1 331 673 35 ILE HD1 H 0.823 0.007 1 332 673 35 ILE HG12 H 1.497 0.006 2 333 673 35 ILE HG13 H 1.250 0.007 2 334 673 35 ILE HG2 H 0.776 0.012 1 335 673 35 ILE C C 179.428 0.000 1 336 673 35 ILE CA C 59.912 0.149 1 337 673 35 ILE CB C 39.303 0.143 1 338 673 35 ILE CD1 C 13.089 0.032 1 339 673 35 ILE CG1 C 27.741 0.054 1 340 673 35 ILE CG2 C 16.941 0.092 1 341 673 35 ILE N N 131.055 0.057 1 342 674 36 ASP H H 8.680 0.004 1 343 674 36 ASP HA H 4.773 0.003 1 344 674 36 ASP HB2 H 3.120 0.005 2 345 674 36 ASP HB3 H 2.678 0.012 2 346 674 36 ASP C C 175.571 0.000 1 347 674 36 ASP CA C 52.015 0.080 1 348 674 36 ASP CB C 41.740 0.030 1 349 674 36 ASP N N 125.358 0.023 1 350 675 37 THR H H 8.672 0.003 1 351 675 37 THR HA H 4.051 0.004 1 352 675 37 THR HB H 4.316 0.003 1 353 675 37 THR HG2 H 1.227 0.004 1 354 675 37 THR C C 179.007 0.000 1 355 675 37 THR CA C 63.825 0.091 1 356 675 37 THR CB C 69.611 0.104 1 357 675 37 THR CG2 C 22.087 0.197 1 358 675 37 THR N N 117.009 0.035 1 359 676 38 LYS H H 8.332 0.006 1 360 676 38 LYS HA H 4.212 0.004 1 361 676 38 LYS HB2 H 1.834 0.004 2 362 676 38 LYS HB3 H 1.627 0.008 2 363 676 38 LYS HD2 H 1.570 0.003 2 364 676 38 LYS HD3 H 1.570 0.003 2 365 676 38 LYS HE2 H 2.937 0.002 2 366 676 38 LYS HE3 H 2.910 0.002 2 367 676 38 LYS HG2 H 1.345 0.004 2 368 676 38 LYS HG3 H 1.270 0.008 2 369 676 38 LYS C C 176.903 0.000 1 370 676 38 LYS CA C 56.882 0.136 1 371 676 38 LYS CB C 32.214 0.039 1 372 676 38 LYS CD C 28.864 0.066 1 373 676 38 LYS CE C 42.093 0.064 1 374 676 38 LYS CG C 25.007 0.088 1 375 676 38 LYS N N 122.296 0.063 1 376 677 39 ASP H H 7.616 0.003 1 377 677 39 ASP HA H 4.586 0.006 1 378 677 39 ASP HB2 H 2.766 0.005 2 379 677 39 ASP HB3 H 2.766 0.005 2 380 677 39 ASP C C 176.576 0.000 1 381 677 39 ASP CA C 54.021 0.060 1 382 677 39 ASP CB C 41.254 0.055 1 383 677 39 ASP N N 119.281 0.023 1 384 678 40 GLY H H 8.500 0.002 1 385 678 40 GLY HA2 H 3.947 0.006 2 386 678 40 GLY HA3 H 3.947 0.006 2 387 678 40 GLY C C 178.680 0.000 1 388 678 40 GLY CA C 45.962 0.063 1 389 678 40 GLY N N 111.298 0.008 1 390 679 41 SER H H 8.401 0.002 1 391 679 41 SER HA H 4.355 0.006 1 392 679 41 SER HB2 H 3.957 0.004 2 393 679 41 SER HB3 H 3.957 0.004 2 394 679 41 SER C C 178.727 0.000 1 395 679 41 SER CA C 59.443 0.081 1 396 679 41 SER CB C 63.782 0.064 1 397 679 41 SER N N 116.703 0.017 1 398 680 42 GLN H H 8.383 0.006 1 399 680 42 GLN HA H 4.521 0.010 1 400 680 42 GLN HB2 H 2.126 0.005 2 401 680 42 GLN HB3 H 1.972 0.007 2 402 680 42 GLN HE21 H 7.528 0.005 2 403 680 42 GLN HE22 H 6.850 0.008 2 404 680 42 GLN HG2 H 2.336 0.011 2 405 680 42 GLN HG3 H 2.369 0.002 2 406 680 42 GLN C C 177.324 0.000 1 407 680 42 GLN CA C 55.719 0.221 1 408 680 42 GLN CB C 29.350 0.089 1 409 680 42 GLN CG C 33.791 0.103 1 410 680 42 GLN N N 120.910 0.019 1 411 680 42 GLN NE2 N 112.461 0.000 1 412 681 43 SER H H 8.283 0.002 1 413 681 43 SER HA H 4.423 0.002 1 414 681 43 SER HB2 H 3.855 0.011 2 415 681 43 SER HB3 H 3.855 0.011 2 416 681 43 SER C C 178.937 0.000 1 417 681 43 SER CA C 58.710 0.036 1 418 681 43 SER CB C 64.025 0.032 1 419 681 43 SER N N 116.388 0.014 1 420 682 44 LYS H H 8.333 0.003 1 421 682 44 LYS HA H 4.364 0.007 1 422 682 44 LYS HB2 H 1.836 0.007 2 423 682 44 LYS HB3 H 1.738 0.018 2 424 682 44 LYS HD2 H 1.660 0.013 2 425 682 44 LYS HD3 H 1.660 0.013 2 426 682 44 LYS HE2 H 2.978 0.019 2 427 682 44 LYS HE3 H 2.978 0.019 2 428 682 44 LYS HG2 H 1.407 0.007 2 429 682 44 LYS HG3 H 1.407 0.007 2 430 682 44 LYS C C 176.646 0.000 1 431 682 44 LYS CA C 56.420 0.076 1 432 682 44 LYS CB C 32.834 0.136 1 433 682 44 LYS CD C 29.039 0.204 1 434 682 44 LYS CE C 42.111 0.051 1 435 682 44 LYS CG C 24.684 0.118 1 436 682 44 LYS N N 122.786 0.048 1 437 683 45 LEU H H 8.189 0.004 1 438 683 45 LEU HA H 4.270 0.005 1 439 683 45 LEU HB2 H 1.554 0.004 2 440 683 45 LEU HB3 H 1.554 0.004 2 441 683 45 LEU HD1 H 0.824 0.006 1 442 683 45 LEU HD2 H 0.783 0.003 1 443 683 45 LEU HG H 1.543 0.005 1 444 683 45 LEU C C 175.664 0.000 1 445 683 45 LEU CA C 55.486 0.106 1 446 683 45 LEU CB C 42.084 0.062 1 447 683 45 LEU CD1 C 24.842 0.135 2 448 683 45 LEU CD2 C 23.360 0.040 2 449 683 45 LEU CG C 26.659 0.144 1 450 683 45 LEU N N 122.889 0.017 1 451 684 46 GLY H H 8.427 0.002 1 452 684 46 GLY HA2 H 3.959 0.000 1 453 684 46 GLY HA3 H 3.886 0.000 2 454 684 46 GLY CA C 45.393 0.000 1 455 684 46 GLY N N 110.183 0.032 1 456 903 50 SER H H 7.199 0.003 1 457 903 50 SER HA H 4.566 0.008 1 458 903 50 SER HB2 H 3.545 0.003 1 459 903 50 SER HB3 H 3.973 0.008 1 460 903 50 SER N N 113.099 0.004 1 461 905 52 GLY HA2 H 3.878 0.004 2 462 905 52 GLY HA3 H 3.878 0.004 2 463 905 52 GLY C C 179.615 0.000 1 464 905 52 GLY CA C 45.175 0.011 1 465 906 53 HIS H H 8.340 0.006 1 466 906 53 HIS HA H 4.648 0.007 1 467 906 53 HIS HB2 H 3.119 0.003 2 468 906 53 HIS HB3 H 3.119 0.003 2 469 906 53 HIS C C 178.610 0.000 1 470 906 53 HIS CA C 55.801 0.096 1 471 906 53 HIS CB C 29.713 0.015 1 472 906 53 HIS N N 118.785 0.015 1 473 907 54 MET H H 8.486 0.004 1 474 907 54 MET HA H 4.425 0.004 1 475 907 54 MET HB2 H 2.018 0.004 2 476 907 54 MET HB3 H 1.934 0.009 2 477 907 54 MET HG2 H 2.484 0.001 2 478 907 54 MET HG3 H 2.398 0.004 2 479 907 54 MET C C 176.927 0.000 1 480 907 54 MET CA C 55.606 0.079 1 481 907 54 MET CB C 32.347 0.211 1 482 907 54 MET CG C 31.917 0.164 1 483 907 54 MET N N 121.909 0.026 1 484 908 55 GLY H H 8.374 0.004 1 485 908 55 GLY HA2 H 3.962 0.007 2 486 908 55 GLY HA3 H 3.962 0.007 2 487 908 55 GLY C C 179.265 0.000 1 488 908 55 GLY CA C 45.260 0.026 1 489 908 55 GLY N N 110.377 0.018 1 490 909 56 SER H H 8.323 0.003 1 491 909 56 SER HA H 4.444 0.016 1 492 909 56 SER HB2 H 3.873 0.011 2 493 909 56 SER HB3 H 3.873 0.011 2 494 909 56 SER C C 178.306 0.000 1 495 909 56 SER CA C 58.678 0.052 1 496 909 56 SER CB C 63.946 0.086 1 497 909 56 SER N N 115.900 0.009 1 498 910 57 GLY H H 8.537 0.002 1 499 910 57 GLY HA2 H 3.954 0.012 2 500 910 57 GLY HA3 H 3.954 0.012 2 501 910 57 GLY CA C 45.545 0.000 1 502 910 57 GLY N N 111.080 0.028 1 503 911 58 GLY H H 8.221 0.007 1 504 911 58 GLY HA2 H 3.856 0.007 2 505 911 58 GLY HA3 H 3.856 0.007 2 506 911 58 GLY C C 179.452 0.000 1 507 911 58 GLY CA C 45.420 0.087 1 508 911 58 GLY N N 108.709 0.000 1 509 18 59 LEU H H 8.063 0.002 1 510 18 59 LEU HA H 4.246 0.005 1 511 18 59 LEU HB2 H 1.512 0.006 2 512 18 59 LEU HB3 H 1.342 0.008 2 513 18 59 LEU HD1 H 0.806 0.006 1 514 18 59 LEU HD2 H 0.751 0.005 1 515 18 59 LEU HG H 1.510 0.007 1 516 18 59 LEU C C 176.225 0.000 1 517 18 59 LEU CA C 55.030 0.144 1 518 18 59 LEU CB C 42.334 0.082 1 519 18 59 LEU CD1 C 24.821 0.129 2 520 18 59 LEU CD2 C 23.299 0.047 2 521 18 59 LEU CG C 26.838 0.040 1 522 18 59 LEU N N 121.466 0.020 1 523 19 60 SER H H 8.091 0.002 1 524 19 60 SER HA H 4.309 0.005 1 525 19 60 SER HB2 H 3.715 0.005 2 526 19 60 SER HB3 H 3.715 0.005 2 527 19 60 SER C C 179.732 0.000 1 528 19 60 SER CA C 58.345 0.055 1 529 19 60 SER CB C 63.647 0.131 1 530 19 60 SER N N 116.126 0.023 1 531 20 61 TRP H H 7.634 0.006 1 532 20 61 TRP HA H 4.643 0.009 1 533 20 61 TRP HB2 H 3.141 0.004 2 534 20 61 TRP HB3 H 3.064 0.006 2 535 20 61 TRP HD1 H 7.195 0.003 1 536 20 61 TRP HE1 H 10.172 0.002 1 537 20 61 TRP HE3 H 7.378 0.008 1 538 20 61 TRP HH2 H 7.175 0.001 1 539 20 61 TRP HZ2 H 7.465 0.000 1 540 20 61 TRP HZ3 H 6.944 0.004 1 541 20 61 TRP C C 177.698 0.000 1 542 20 61 TRP CA C 56.007 0.081 1 543 20 61 TRP CB C 29.959 0.152 1 544 20 61 TRP N N 120.927 0.062 1 545 20 61 TRP NE1 N 129.810 0.007 1 546 21 62 LYS H H 8.745 0.003 1 547 21 62 LYS HA H 4.180 0.013 1 548 21 62 LYS HB2 H 1.410 0.009 2 549 21 62 LYS HB3 H 1.270 0.008 2 550 21 62 LYS HD2 H 0.972 0.012 2 551 21 62 LYS HD3 H 0.972 0.012 2 552 21 62 LYS HE2 H 2.462 0.005 2 553 21 62 LYS HE3 H 2.462 0.005 2 554 21 62 LYS HG2 H 0.842 0.003 2 555 21 62 LYS HG3 H 0.533 0.012 2 556 21 62 LYS C C 178.703 0.000 1 557 21 62 LYS CA C 54.653 0.074 1 558 21 62 LYS CB C 33.420 0.086 1 559 21 62 LYS CD C 28.129 0.109 1 560 21 62 LYS CE C 42.113 0.127 1 561 21 62 LYS CG C 24.229 0.069 1 562 21 62 LYS N N 121.491 0.012 1 563 22 63 ARG H H 8.365 0.004 1 564 22 63 ARG HA H 4.521 0.009 1 565 22 63 ARG HB2 H 1.495 0.009 2 566 22 63 ARG HB3 H 1.495 0.009 2 567 22 63 ARG HD2 H 3.101 0.012 2 568 22 63 ARG HD3 H 3.073 0.003 2 569 22 63 ARG HE H 7.245 0.003 1 570 22 63 ARG HG2 H 1.426 0.001 2 571 22 63 ARG HG3 H 1.281 0.009 2 572 22 63 ARG C C 179.452 0.000 1 573 22 63 ARG CA C 54.227 0.115 1 574 22 63 ARG CB C 32.410 0.107 1 575 22 63 ARG CD C 43.144 0.154 1 576 22 63 ARG CG C 27.569 0.044 1 577 22 63 ARG N N 122.181 0.034 1 578 22 63 ARG NE N 84.616 0.000 1 579 23 64 CYS H H 8.609 0.003 1 580 23 64 CYS HA H 4.402 0.007 1 581 23 64 CYS HB2 H 3.352 0.007 2 582 23 64 CYS HB3 H 2.262 0.009 2 583 23 64 CYS C C 175.734 0.000 1 584 23 64 CYS CA C 58.086 0.020 1 585 23 64 CYS CB C 30.594 0.031 1 586 23 64 CYS N N 125.532 0.052 1 587 24 65 ALA H H 8.821 0.005 1 588 24 65 ALA HA H 3.862 0.004 1 589 24 65 ALA HB H 0.216 0.006 1 590 24 65 ALA C C 176.389 0.000 1 591 24 65 ALA CA C 53.600 0.091 1 592 24 65 ALA CB C 17.597 0.128 1 593 24 65 ALA N N 133.632 0.063 1 594 25 66 GLY H H 9.059 0.004 1 595 25 66 GLY HA2 H 4.331 0.011 1 596 25 66 GLY HA3 H 3.991 0.012 2 597 25 66 GLY C C 179.452 0.000 1 598 25 66 GLY CA C 46.762 0.066 1 599 25 66 GLY N N 111.717 0.021 1 600 26 67 CYS H H 8.185 0.004 1 601 26 67 CYS HA H 5.090 0.006 1 602 26 67 CYS HB2 H 3.344 0.003 2 603 26 67 CYS HB3 H 3.165 0.007 2 604 26 67 CYS C C 176.576 0.000 1 605 26 67 CYS CA C 58.290 0.079 1 606 26 67 CYS CB C 32.486 0.044 1 607 26 67 CYS N N 118.771 0.029 1 608 27 68 GLY H H 8.093 0.002 1 609 27 68 GLY HA2 H 4.254 0.004 1 610 27 68 GLY HA3 H 3.880 0.014 2 611 27 68 GLY C C 179.662 0.000 1 612 27 68 GLY CA C 46.107 0.146 1 613 27 68 GLY N N 114.150 0.032 1 614 28 69 GLY H H 9.134 0.005 1 615 28 69 GLY HA2 H 4.336 0.007 1 616 28 69 GLY HA3 H 3.871 0.008 2 617 28 69 GLY C C 179.194 0.000 1 618 28 69 GLY CA C 43.752 0.089 1 619 28 69 GLY N N 112.302 0.018 1 620 29 70 LYS H H 8.529 0.005 1 621 29 70 LYS HA H 4.299 0.009 1 622 29 70 LYS HB2 H 1.513 0.007 2 623 29 70 LYS HB3 H 1.513 0.007 2 624 29 70 LYS HD2 H 1.172 0.008 2 625 29 70 LYS HD3 H 1.172 0.008 2 626 29 70 LYS HE2 H 2.486 0.003 2 627 29 70 LYS HE3 H 2.452 0.015 2 628 29 70 LYS HG2 H 1.262 0.003 2 629 29 70 LYS HG3 H 1.010 0.008 2 630 29 70 LYS C C 176.459 0.000 1 631 29 70 LYS CA C 57.009 0.079 1 632 29 70 LYS CB C 32.841 0.147 1 633 29 70 LYS CD C 29.092 0.109 1 634 29 70 LYS CE C 41.748 0.104 1 635 29 70 LYS CG C 25.032 0.076 1 636 29 70 LYS N N 120.612 0.029 1 637 30 71 ILE H H 8.602 0.003 1 638 30 71 ILE HA H 3.987 0.005 1 639 30 71 ILE HB H 1.559 0.007 1 640 30 71 ILE HD1 H 0.420 0.003 1 641 30 71 ILE HG12 H 1.254 0.007 2 642 30 71 ILE HG13 H -0.608 0.005 2 643 30 71 ILE HG2 H 0.902 0.006 1 644 30 71 ILE C C 178.369 0.000 1 645 30 71 ILE CA C 61.542 0.119 1 646 30 71 ILE CB C 37.794 0.055 1 647 30 71 ILE CD1 C 15.082 0.089 1 648 30 71 ILE CG1 C 26.227 0.108 1 649 30 71 ILE CG2 C 19.196 0.081 1 650 30 71 ILE N N 124.186 0.025 1 651 31 72 ALA H H 9.399 0.007 1 652 31 72 ALA HA H 4.462 0.008 1 653 31 72 ALA HB H 1.279 0.005 1 654 31 72 ALA C C 177.137 0.000 1 655 31 72 ALA CA C 51.490 0.127 1 656 31 72 ALA CB C 19.281 0.078 1 657 31 72 ALA N N 133.155 0.045 1 658 32 73 ASP H H 6.772 0.003 1 659 32 73 ASP HA H 4.529 0.005 1 660 32 73 ASP HB2 H 3.369 0.007 2 661 32 73 ASP HB3 H 2.498 0.005 2 662 32 73 ASP CA C 54.161 0.091 1 663 32 73 ASP CB C 42.680 0.061 1 664 32 73 ASP N N 118.790 0.037 1 665 33 74 ARG H H 8.530 0.005 1 666 33 74 ARG HA H 3.736 0.005 1 667 33 74 ARG HB2 H 1.811 0.007 2 668 33 74 ARG HB3 H 1.471 0.008 2 669 33 74 ARG HD2 H 2.926 0.005 2 670 33 74 ARG HD3 H 2.682 0.008 2 671 33 74 ARG HE H 8.053 0.004 1 672 33 74 ARG HG2 H 1.132 0.003 2 673 33 74 ARG HG3 H 0.368 0.009 2 674 33 74 ARG C C 177.231 0.000 1 675 33 74 ARG CA C 59.179 0.066 1 676 33 74 ARG CB C 29.679 0.096 1 677 33 74 ARG CD C 43.569 0.174 1 678 33 74 ARG CG C 26.597 0.088 1 679 33 74 ARG N N 120.595 0.045 1 680 33 74 ARG NE N 87.524 0.000 1 681 34 75 PHE H H 8.200 0.005 1 682 34 75 PHE HA H 5.823 0.006 1 683 34 75 PHE HB2 H 2.984 0.010 2 684 34 75 PHE HB3 H 2.928 0.021 2 685 34 75 PHE HD1 H 7.287 0.005 3 686 34 75 PHE HD2 H 7.287 0.005 3 687 34 75 PHE HE1 H 7.340 0.002 3 688 34 75 PHE HE2 H 7.340 0.002 3 689 34 75 PHE HZ H 7.179 0.003 1 690 34 75 PHE C C 178.961 0.000 1 691 34 75 PHE CA C 56.066 0.063 1 692 34 75 PHE CB C 40.461 0.159 1 693 34 75 PHE N N 115.183 0.013 1 694 35 76 LEU H H 9.091 0.004 1 695 35 76 LEU HA H 4.877 0.010 1 696 35 76 LEU HB2 H 2.050 0.005 2 697 35 76 LEU HB3 H 1.869 0.008 2 698 35 76 LEU HD1 H 0.945 0.008 1 699 35 76 LEU HD2 H 0.757 0.004 1 700 35 76 LEU HG H 1.704 0.008 1 701 35 76 LEU C C 179.405 0.000 1 702 35 76 LEU CA C 54.279 0.080 1 703 35 76 LEU CB C 43.924 0.095 1 704 35 76 LEU CD1 C 27.792 0.071 2 705 35 76 LEU CD2 C 27.685 0.024 2 706 35 76 LEU CG C 27.597 0.081 1 707 35 76 LEU N N 120.283 0.044 1 708 36 77 LEU H H 8.781 0.003 1 709 36 77 LEU HA H 5.615 0.007 1 710 36 77 LEU HB2 H 1.858 0.008 2 711 36 77 LEU HB3 H 1.226 0.010 2 712 36 77 LEU HD1 H 0.896 0.004 1 713 36 77 LEU HD2 H 0.861 0.006 1 714 36 77 LEU HG H 1.637 0.002 1 715 36 77 LEU C C 178.061 0.000 1 716 36 77 LEU CA C 53.340 0.086 1 717 36 77 LEU CB C 44.575 0.151 1 718 36 77 LEU CD1 C 27.603 0.044 2 719 36 77 LEU CD2 C 23.921 0.013 2 720 36 77 LEU CG C 27.694 0.176 1 721 36 77 LEU N N 118.295 0.023 1 722 37 78 TYR H H 9.309 0.003 1 723 37 78 TYR HA H 5.683 0.006 1 724 37 78 TYR HB2 H 2.878 0.003 2 725 37 78 TYR HB3 H 2.686 0.005 2 726 37 78 TYR HD1 H 6.705 0.000 3 727 37 78 TYR HD2 H 6.705 0.000 3 728 37 78 TYR HE1 H 6.397 0.003 3 729 37 78 TYR HE2 H 6.397 0.003 3 730 37 78 TYR C C 178.563 0.000 1 731 37 78 TYR CA C 55.631 0.016 1 732 37 78 TYR CB C 41.526 0.027 1 733 37 78 TYR N N 122.992 0.031 1 734 38 79 ALA H H 8.891 0.003 1 735 38 79 ALA HA H 4.454 0.005 1 736 38 79 ALA HB H 1.153 0.009 1 737 38 79 ALA C C 176.395 0.000 1 738 38 79 ALA CA C 51.865 0.173 1 739 38 79 ALA CB C 21.947 0.043 1 740 38 79 ALA N N 128.412 0.039 1 741 39 80 MET H H 9.856 0.006 1 742 39 80 MET HA H 3.973 0.006 1 743 39 80 MET HB2 H 2.409 0.011 2 744 39 80 MET HB3 H 2.113 0.006 2 745 39 80 MET HE H 1.583 0.004 1 746 39 80 MET HG2 H 2.499 0.023 2 747 39 80 MET HG3 H 2.499 0.023 2 748 39 80 MET CA C 55.915 0.056 1 749 39 80 MET CB C 30.301 0.066 1 750 39 80 MET CE C 16.762 0.048 1 751 39 80 MET CG C 32.647 0.062 1 752 39 80 MET N N 123.706 0.072 1 753 40 81 ASP H H 8.575 0.002 1 754 40 81 ASP HA H 3.994 0.007 1 755 40 81 ASP HB2 H 2.956 0.007 2 756 40 81 ASP HB3 H 2.679 0.010 2 757 40 81 ASP CA C 55.534 0.119 1 758 40 81 ASP CB C 39.820 0.031 1 759 40 81 ASP N N 113.715 0.022 1 760 41 82 SER H H 9.557 0.005 1 761 41 82 SER HA H 4.566 0.000 1 762 41 82 SER HB2 H 3.579 0.003 2 763 41 82 SER HB3 H 3.525 0.005 2 764 41 82 SER C C 184.011 0.000 1 765 41 82 SER CA C 57.131 0.000 1 766 41 82 SER CB C 66.541 0.109 1 767 41 82 SER N N 129.291 0.025 1 768 42 83 TYR H H 8.564 0.006 1 769 42 83 TYR HA H 5.709 0.005 1 770 42 83 TYR HB2 H 2.758 0.011 2 771 42 83 TYR HB3 H 2.689 0.021 2 772 42 83 TYR HD1 H 7.235 0.007 3 773 42 83 TYR HD2 H 7.235 0.007 3 774 42 83 TYR HE1 H 6.707 0.005 3 775 42 83 TYR HE2 H 6.707 0.005 3 776 42 83 TYR C C 178.820 0.000 1 777 42 83 TYR CA C 57.320 0.080 1 778 42 83 TYR CB C 40.626 0.146 1 779 42 83 TYR N N 120.111 0.041 1 780 43 84 TRP H H 9.125 0.003 1 781 43 84 TRP HA H 5.706 0.005 1 782 43 84 TRP HB2 H 3.457 0.003 2 783 43 84 TRP HB3 H 2.613 0.002 2 784 43 84 TRP HD1 H 6.959 0.002 1 785 43 84 TRP HE1 H 9.559 0.001 1 786 43 84 TRP HE3 H 7.138 0.006 1 787 43 84 TRP HH2 H 7.202 0.002 1 788 43 84 TRP HZ2 H 7.060 0.002 1 789 43 84 TRP HZ3 H 6.939 0.002 1 790 43 84 TRP C C 174.168 0.000 1 791 43 84 TRP CA C 55.996 0.037 1 792 43 84 TRP CB C 32.279 0.136 1 793 43 84 TRP N N 117.193 0.016 1 794 44 85 HIS H H 9.254 0.008 1 795 44 85 HIS HA H 5.039 0.004 1 796 44 85 HIS HB2 H 3.953 0.009 2 797 44 85 HIS HB3 H 3.571 0.007 2 798 44 85 HIS HD2 H 7.873 0.003 1 799 44 85 HIS HE1 H 7.266 0.001 1 800 44 85 HIS C C 174.191 0.000 1 801 44 85 HIS CA C 58.990 0.096 1 802 44 85 HIS CB C 31.329 0.075 1 803 44 85 HIS N N 121.889 0.027 1 804 45 86 SER H H 10.027 0.004 1 805 45 86 SER HA H 4.146 0.002 1 806 45 86 SER HB2 H 4.003 0.004 2 807 45 86 SER HB3 H 3.928 0.006 2 808 45 86 SER C C 176.529 0.000 1 809 45 86 SER CA C 62.306 0.160 1 810 45 86 SER CB C 62.157 0.158 1 811 45 86 SER N N 121.736 0.031 1 812 46 87 ARG H H 7.984 0.002 1 813 46 87 ARG HA H 4.364 0.012 1 814 46 87 ARG HB2 H 1.893 0.005 2 815 46 87 ARG HB3 H 1.893 0.005 2 816 46 87 ARG HD2 H 3.119 0.005 2 817 46 87 ARG HD3 H 3.119 0.005 2 818 46 87 ARG HE H 7.092 0.002 1 819 46 87 ARG HG2 H 1.885 0.009 2 820 46 87 ARG HG3 H 1.624 0.006 2 821 46 87 ARG C C 176.763 0.000 1 822 46 87 ARG CA C 56.873 0.062 1 823 46 87 ARG CB C 29.523 0.052 1 824 46 87 ARG CD C 43.098 0.127 1 825 46 87 ARG CG C 27.509 0.063 1 826 46 87 ARG N N 114.218 0.019 1 827 46 87 ARG NE N 85.102 0.000 1 828 47 88 CYS H H 7.827 0.002 1 829 47 88 CYS HA H 4.433 0.009 1 830 47 88 CYS HB2 H 3.522 0.007 2 831 47 88 CYS HB3 H 3.295 0.008 2 832 47 88 CYS C C 179.007 0.000 1 833 47 88 CYS CA C 61.391 0.141 1 834 47 88 CYS CB C 31.956 0.153 1 835 47 88 CYS N N 117.698 0.010 1 836 48 89 LEU H H 7.032 0.005 1 837 48 89 LEU HA H 3.908 0.007 1 838 48 89 LEU HB2 H 1.610 0.008 2 839 48 89 LEU HB3 H 0.442 0.008 2 840 48 89 LEU HD1 H 0.122 0.006 1 841 48 89 LEU HD2 H -0.812 0.003 1 842 48 89 LEU HG H 0.581 0.005 1 843 48 89 LEU C C 180.387 0.000 1 844 48 89 LEU CA C 54.656 0.089 1 845 48 89 LEU CB C 40.228 0.060 1 846 48 89 LEU CD1 C 26.429 0.067 2 847 48 89 LEU CD2 C 21.418 0.078 2 848 48 89 LEU CG C 26.674 0.293 1 849 48 89 LEU N N 123.299 0.025 1 850 49 90 LYS H H 7.445 0.008 1 851 49 90 LYS HA H 5.034 0.007 1 852 49 90 LYS HB2 H 1.374 0.008 2 853 49 90 LYS HB3 H 1.306 0.008 2 854 49 90 LYS HD2 H 1.684 0.004 2 855 49 90 LYS HD3 H 1.684 0.004 2 856 49 90 LYS HE2 H 3.065 0.009 2 857 49 90 LYS HE3 H 3.065 0.009 2 858 49 90 LYS HG2 H 1.122 0.012 2 859 49 90 LYS HG3 H 1.027 0.007 2 860 49 90 LYS C C 179.218 0.000 1 861 49 90 LYS CA C 53.633 0.089 1 862 49 90 LYS CB C 37.390 0.097 1 863 49 90 LYS CD C 29.597 0.136 1 864 49 90 LYS CE C 42.035 0.046 1 865 49 90 LYS CG C 24.540 0.103 1 866 49 90 LYS N N 126.212 0.028 1 867 50 91 CYS H H 8.666 0.004 1 868 50 91 CYS HA H 4.248 0.005 1 869 50 91 CYS HB2 H 3.406 0.003 2 870 50 91 CYS HB3 H 2.830 0.008 2 871 50 91 CYS C C 175.968 0.000 1 872 50 91 CYS CA C 59.431 0.070 1 873 50 91 CYS CB C 31.103 0.026 1 874 50 91 CYS N N 121.476 0.022 1 875 51 92 SER H H 10.072 0.005 1 876 51 92 SER HA H 4.303 0.006 1 877 51 92 SER HB2 H 3.935 0.008 2 878 51 92 SER HB3 H 3.935 0.008 2 879 51 92 SER C C 179.241 0.000 1 880 51 92 SER CA C 61.866 0.071 1 881 51 92 SER CB C 64.408 0.217 1 882 51 92 SER N N 127.344 0.061 1 883 52 93 SER H H 8.917 0.005 1 884 52 93 SER HA H 4.599 0.009 1 885 52 93 SER HB2 H 3.782 0.005 2 886 52 93 SER HB3 H 3.563 0.005 2 887 52 93 SER C C 178.096 0.000 1 888 52 93 SER CA C 60.357 0.144 1 889 52 93 SER CB C 64.078 0.101 1 890 52 93 SER N N 116.829 0.025 1 891 53 94 CYS H H 8.187 0.004 1 892 53 94 CYS HA H 4.971 0.009 1 893 53 94 CYS HB2 H 3.254 0.007 2 894 53 94 CYS HB3 H 3.202 0.007 2 895 53 94 CYS C C 177.020 0.000 1 896 53 94 CYS CA C 59.256 0.056 1 897 53 94 CYS CB C 31.324 0.026 1 898 53 94 CYS N N 118.751 0.009 1 899 54 95 GLN H H 7.961 0.003 1 900 54 95 GLN HA H 4.120 0.007 1 901 54 95 GLN HB2 H 2.514 0.007 2 902 54 95 GLN HB3 H 2.366 0.009 2 903 54 95 GLN HE21 H 7.225 0.001 2 904 54 95 GLN HE22 H 6.681 0.006 2 905 54 95 GLN HG2 H 2.309 0.006 2 906 54 95 GLN HG3 H 2.216 0.007 2 907 54 95 GLN C C 179.662 0.000 1 908 54 95 GLN CA C 58.174 0.086 1 909 54 95 GLN CB C 25.806 0.094 1 910 54 95 GLN CG C 34.104 0.062 1 911 54 95 GLN N N 115.588 0.010 1 912 54 95 GLN NE2 N 113.510 0.015 1 913 55 96 ALA H H 8.861 0.005 1 914 55 96 ALA HA H 4.237 0.006 1 915 55 96 ALA HB H 1.415 0.006 1 916 55 96 ALA C C 175.734 0.000 1 917 55 96 ALA CA C 53.347 0.134 1 918 55 96 ALA CB C 19.694 0.127 1 919 55 96 ALA N N 124.209 0.018 1 920 56 97 GLN H H 8.647 0.004 1 921 56 97 GLN HA H 4.080 0.005 1 922 56 97 GLN HB2 H 2.228 0.005 2 923 56 97 GLN HB3 H 2.043 0.006 2 924 56 97 GLN HE21 H 7.845 0.001 2 925 56 97 GLN HE22 H 7.073 0.005 2 926 56 97 GLN HG2 H 2.505 0.002 2 927 56 97 GLN HG3 H 2.449 0.023 2 928 56 97 GLN CA C 56.770 0.082 1 929 56 97 GLN CB C 28.548 0.117 1 930 56 97 GLN CG C 34.160 0.032 1 931 56 97 GLN N N 119.691 0.008 1 932 56 97 GLN NE2 N 112.573 0.029 1 933 57 98 LEU H H 8.404 0.001 1 934 57 98 LEU HA H 4.532 0.008 1 935 57 98 LEU HB2 H 1.437 0.011 2 936 57 98 LEU HB3 H 0.957 0.007 2 937 57 98 LEU HD1 H 0.677 0.004 1 938 57 98 LEU HD2 H 0.424 0.004 1 939 57 98 LEU HG H 1.545 0.010 1 940 57 98 LEU C C 176.623 0.000 1 941 57 98 LEU CA C 54.289 0.099 1 942 57 98 LEU CB C 41.999 0.079 1 943 57 98 LEU CD1 C 21.934 0.081 2 944 57 98 LEU CD2 C 25.844 0.058 2 945 57 98 LEU CG C 25.897 0.102 1 946 57 98 LEU N N 124.250 0.000 1 947 58 99 GLY H H 8.601 0.005 1 948 58 99 GLY HA2 H 3.751 0.016 2 949 58 99 GLY HA3 H 3.751 0.016 2 950 58 99 GLY C C 179.685 0.000 1 951 58 99 GLY CA C 46.190 0.056 1 952 58 99 GLY N N 107.195 0.013 1 953 59 100 ASP H H 7.697 0.007 1 954 59 100 ASP HA H 4.612 0.012 1 955 59 100 ASP HB2 H 2.605 0.009 2 956 59 100 ASP HB3 H 2.500 0.004 2 957 59 100 ASP C C 176.553 0.000 1 958 59 100 ASP CA C 54.077 0.187 1 959 59 100 ASP CB C 41.568 0.018 1 960 59 100 ASP N N 119.478 0.028 1 961 60 101 ILE H H 8.291 0.003 1 962 60 101 ILE HA H 3.925 0.007 1 963 60 101 ILE HB H 1.850 0.010 1 964 60 101 ILE HD1 H 0.869 0.002 1 965 60 101 ILE HG12 H 1.526 0.006 2 966 60 101 ILE HG13 H 1.254 0.003 2 967 60 101 ILE HG2 H 0.924 0.003 1 968 60 101 ILE C C 176.319 0.000 1 969 60 101 ILE CA C 62.885 0.129 1 970 60 101 ILE CB C 37.796 0.089 1 971 60 101 ILE CD1 C 13.286 0.081 1 972 60 101 ILE CG1 C 27.717 0.077 1 973 60 101 ILE CG2 C 17.380 0.074 1 974 60 101 ILE N N 122.331 0.057 1 975 61 102 GLY H H 8.769 0.031 1 976 61 102 GLY HA2 H 4.110 0.008 1 977 61 102 GLY HA3 H 3.809 0.008 2 978 61 102 GLY C C 179.054 0.000 1 979 61 102 GLY CA C 45.209 0.152 1 980 61 102 GLY N N 112.940 0.030 1 981 62 103 THR H H 7.727 0.003 1 982 62 103 THR HA H 4.505 0.006 1 983 62 103 THR HB H 4.167 0.007 1 984 62 103 THR HG2 H 1.259 0.004 1 985 62 103 THR C C 179.405 0.000 1 986 62 103 THR CA C 61.581 0.054 1 987 62 103 THR CB C 70.412 0.094 1 988 62 103 THR CG2 C 22.170 0.101 1 989 62 103 THR N N 115.884 0.037 1 990 63 104 SER H H 8.774 0.003 1 991 63 104 SER HA H 4.537 0.007 1 992 63 104 SER HB2 H 3.703 0.014 2 993 63 104 SER HB3 H 3.703 0.014 2 994 63 104 SER C C 181.860 0.000 1 995 63 104 SER CA C 58.896 0.100 1 996 63 104 SER CB C 64.805 0.098 1 997 63 104 SER N N 121.892 0.013 1 998 64 105 SER H H 8.369 0.004 1 999 64 105 SER HA H 4.785 0.008 1 1000 64 105 SER HB2 H 3.606 0.010 2 1001 64 105 SER HB3 H 3.469 0.005 2 1002 64 105 SER C C 181.369 0.000 1 1003 64 105 SER CA C 57.317 0.104 1 1004 64 105 SER CB C 66.273 0.107 1 1005 64 105 SER N N 117.591 0.023 1 1006 65 106 TYR H H 8.934 0.003 1 1007 65 106 TYR HA H 4.944 0.004 1 1008 65 106 TYR HB2 H 2.428 0.006 2 1009 65 106 TYR HB3 H 2.279 0.008 2 1010 65 106 TYR HD1 H 6.496 0.010 3 1011 65 106 TYR HD2 H 6.496 0.010 3 1012 65 106 TYR HE1 H 6.436 0.009 3 1013 65 106 TYR HE2 H 6.436 0.009 3 1014 65 106 TYR C C 179.428 0.000 1 1015 65 106 TYR CA C 57.557 0.074 1 1016 65 106 TYR CB C 43.410 0.085 1 1017 65 106 TYR N N 119.198 0.015 1 1018 66 107 THR H H 8.914 0.005 1 1019 66 107 THR HA H 5.549 0.009 1 1020 66 107 THR HB H 4.159 0.004 1 1021 66 107 THR HG2 H 1.133 0.003 1 1022 66 107 THR C C 181.532 0.000 1 1023 66 107 THR CA C 58.671 0.111 1 1024 66 107 THR CB C 70.742 0.086 1 1025 66 107 THR CG2 C 18.781 0.078 1 1026 66 107 THR N N 113.586 0.011 1 1027 67 108 LYS H H 7.758 0.010 1 1028 67 108 LYS HA H 4.325 0.008 1 1029 67 108 LYS HB2 H 1.449 0.011 2 1030 67 108 LYS HB3 H 1.059 0.007 2 1031 67 108 LYS HD2 H 0.683 0.012 2 1032 67 108 LYS HD3 H 0.295 0.013 2 1033 67 108 LYS HE2 H 2.393 0.009 2 1034 67 108 LYS HE3 H 2.393 0.009 2 1035 67 108 LYS HG2 H 0.900 0.012 2 1036 67 108 LYS HG3 H 0.665 0.008 2 1037 67 108 LYS C C 178.119 0.000 1 1038 67 108 LYS CA C 56.516 0.133 1 1039 67 108 LYS CB C 35.642 0.135 1 1040 67 108 LYS CD C 28.412 0.069 1 1041 67 108 LYS CE C 42.078 0.088 1 1042 67 108 LYS CG C 24.770 0.060 1 1043 67 108 LYS N N 126.514 0.029 1 1044 68 109 SER H H 9.245 0.004 1 1045 68 109 SER HA H 4.039 0.006 1 1046 68 109 SER HB2 H 4.256 0.009 2 1047 68 109 SER HB3 H 3.836 0.012 2 1048 68 109 SER C C 179.101 0.000 1 1049 68 109 SER CA C 58.574 0.121 1 1050 68 109 SER CB C 62.137 0.107 1 1051 68 109 SER N N 120.009 0.033 1 1052 69 110 GLY H H 8.802 0.006 1 1053 69 110 GLY HA2 H 4.168 0.005 1 1054 69 110 GLY HA3 H 3.600 0.010 2 1055 69 110 GLY C C 179.756 0.000 1 1056 69 110 GLY CA C 45.358 0.101 1 1057 69 110 GLY N N 105.489 0.023 1 1058 70 111 MET H H 7.996 0.005 1 1059 70 111 MET HA H 4.637 0.008 1 1060 70 111 MET HB2 H 2.339 0.008 2 1061 70 111 MET HB3 H 1.921 0.005 2 1062 70 111 MET HE H 2.197 0.003 1 1063 70 111 MET HG2 H 2.636 0.003 2 1064 70 111 MET HG3 H 2.589 0.008 2 1065 70 111 MET C C 178.096 0.000 1 1066 70 111 MET CA C 55.042 0.075 1 1067 70 111 MET CB C 35.286 0.074 1 1068 70 111 MET CE C 17.377 0.047 1 1069 70 111 MET CG C 32.262 0.060 1 1070 70 111 MET N N 119.410 0.021 1 1071 71 112 ILE H H 8.443 0.002 1 1072 71 112 ILE HA H 4.606 0.007 1 1073 71 112 ILE HB H 1.689 0.007 1 1074 71 112 ILE HD1 H 0.636 0.006 1 1075 71 112 ILE HG12 H 1.633 0.006 2 1076 71 112 ILE HG13 H 0.928 0.004 2 1077 71 112 ILE HG2 H 0.578 0.005 1 1078 71 112 ILE C C 178.072 0.000 1 1079 71 112 ILE CA C 61.542 0.075 1 1080 71 112 ILE CB C 39.023 0.091 1 1081 71 112 ILE CD1 C 14.397 0.064 1 1082 71 112 ILE CG1 C 27.286 0.091 1 1083 71 112 ILE CG2 C 18.301 0.131 1 1084 71 112 ILE N N 124.890 0.026 1 1085 72 113 LEU H H 9.473 0.005 1 1086 72 113 LEU HA H 6.142 0.007 1 1087 72 113 LEU HB2 H 1.913 0.009 2 1088 72 113 LEU HB3 H 1.695 0.013 2 1089 72 113 LEU HD1 H 1.117 0.010 1 1090 72 113 LEU HD2 H 1.107 0.008 1 1091 72 113 LEU HG H 1.567 0.009 1 1092 72 113 LEU C C 177.160 0.000 1 1093 72 113 LEU CA C 53.654 0.061 1 1094 72 113 LEU CB C 48.508 0.044 1 1095 72 113 LEU CD1 C 27.661 0.034 2 1096 72 113 LEU CD2 C 25.016 0.130 2 1097 72 113 LEU CG C 27.509 0.098 1 1098 72 113 LEU N N 127.838 0.061 1 1099 73 114 CYS H H 8.983 0.005 1 1100 73 114 CYS HA H 4.941 0.006 1 1101 73 114 CYS HB2 H 3.559 0.007 2 1102 73 114 CYS HB3 H 2.894 0.008 2 1103 73 114 CYS C C 178.750 0.000 1 1104 73 114 CYS CA C 56.620 0.057 1 1105 73 114 CYS CB C 30.874 0.106 1 1106 73 114 CYS N N 119.491 0.021 1 1107 74 115 ARG H H 8.957 0.006 1 1108 74 115 ARG HA H 3.760 0.010 1 1109 74 115 ARG HB2 H 2.080 0.010 2 1110 74 115 ARG HB3 H 1.898 0.004 2 1111 74 115 ARG HD2 H 3.255 0.010 2 1112 74 115 ARG HD3 H 3.255 0.010 2 1113 74 115 ARG HE H 7.259 0.000 1 1114 74 115 ARG HG2 H 1.573 0.006 2 1115 74 115 ARG HG3 H 1.451 0.011 2 1116 74 115 ARG C C 176.178 0.000 1 1117 74 115 ARG CA C 60.592 0.083 1 1118 74 115 ARG CB C 30.261 0.085 1 1119 74 115 ARG CD C 43.333 0.045 1 1120 74 115 ARG CG C 27.154 0.170 1 1121 74 115 ARG N N 121.350 0.029 1 1122 74 115 ARG NE N 85.125 0.000 1 1123 75 116 ASN H H 8.518 0.004 1 1124 75 116 ASN HA H 4.354 0.008 1 1125 75 116 ASN HB2 H 2.919 0.006 2 1126 75 116 ASN HB3 H 2.712 0.012 2 1127 75 116 ASN HD21 H 7.005 0.006 2 1128 75 116 ASN HD22 H 7.715 0.001 2 1129 75 116 ASN C C 175.009 0.000 1 1130 75 116 ASN CA C 56.603 0.089 1 1131 75 116 ASN CB C 38.082 0.112 1 1132 75 116 ASN N N 115.783 0.023 1 1133 75 116 ASN ND2 N 113.100 0.000 1 1134 76 117 ASP H H 9.042 0.004 1 1135 76 117 ASP HA H 4.750 0.010 1 1136 76 117 ASP HB2 H 3.094 0.004 2 1137 76 117 ASP HB3 H 2.545 0.006 2 1138 76 117 ASP C C 176.997 0.000 1 1139 76 117 ASP CA C 58.715 0.080 1 1140 76 117 ASP CB C 41.701 0.036 1 1141 76 117 ASP N N 121.298 0.015 1 1142 77 118 TYR H H 8.958 0.003 1 1143 77 118 TYR HA H 3.978 0.008 1 1144 77 118 TYR HB2 H 2.846 0.010 2 1145 77 118 TYR HB3 H 2.710 0.005 2 1146 77 118 TYR HD1 H 6.467 0.006 3 1147 77 118 TYR HD2 H 6.467 0.006 3 1148 77 118 TYR HE1 H 6.198 0.001 3 1149 77 118 TYR HE2 H 6.198 0.001 3 1150 77 118 TYR C C 176.599 0.000 1 1151 77 118 TYR CA C 63.159 0.041 1 1152 77 118 TYR CB C 38.021 0.091 1 1153 77 118 TYR N N 122.878 0.026 1 1154 78 119 ILE H H 8.280 0.003 1 1155 78 119 ILE HA H 3.320 0.005 1 1156 78 119 ILE HB H 1.870 0.016 1 1157 78 119 ILE HD1 H 0.840 0.003 1 1158 78 119 ILE HG12 H 1.746 0.010 2 1159 78 119 ILE HG13 H 1.221 0.016 2 1160 78 119 ILE HG2 H 0.843 0.013 1 1161 78 119 ILE C C 174.846 0.000 1 1162 78 119 ILE CA C 64.318 0.095 1 1163 78 119 ILE CB C 37.635 0.199 1 1164 78 119 ILE CD1 C 12.765 0.043 1 1165 78 119 ILE CG1 C 29.043 0.145 1 1166 78 119 ILE CG2 C 17.054 0.049 1 1167 78 119 ILE N N 118.676 0.019 1 1168 79 120 ARG H H 7.815 0.004 1 1169 79 120 ARG HA H 3.876 0.014 1 1170 79 120 ARG HB2 H 1.915 0.006 2 1171 79 120 ARG HB3 H 1.830 0.012 2 1172 79 120 ARG HD2 H 3.358 0.006 2 1173 79 120 ARG HD3 H 3.060 0.005 2 1174 79 120 ARG HE H 7.210 0.001 1 1175 79 120 ARG HG2 H 1.559 0.010 2 1176 79 120 ARG HG3 H 1.355 0.007 2 1177 79 120 ARG C C 175.641 0.000 1 1178 79 120 ARG CA C 59.400 0.046 1 1179 79 120 ARG CB C 31.283 0.082 1 1180 79 120 ARG CD C 43.346 0.061 1 1181 79 120 ARG CG C 27.270 0.087 1 1182 79 120 ARG N N 120.302 0.027 1 1183 79 120 ARG NE N 113.331 0.000 1 1184 80 121 LEU H H 7.694 0.004 1 1185 80 121 LEU HA H 3.814 0.005 1 1186 80 121 LEU HB2 H 1.195 0.009 2 1187 80 121 LEU HB3 H 0.092 0.012 2 1188 80 121 LEU HD1 H 0.641 0.004 1 1189 80 121 LEU HD2 H 0.574 0.009 1 1190 80 121 LEU HG H 1.413 0.002 1 1191 80 121 LEU C C 175.056 0.000 1 1192 80 121 LEU CA C 56.719 0.090 1 1193 80 121 LEU CB C 43.210 0.061 1 1194 80 121 LEU CD1 C 25.193 0.080 2 1195 80 121 LEU CD2 C 22.339 0.087 2 1196 80 121 LEU CG C 27.326 0.085 1 1197 80 121 LEU N N 116.624 0.018 1 1198 81 122 PHE H H 8.114 0.005 1 1199 81 122 PHE HA H 4.649 0.006 1 1200 81 122 PHE HB2 H 2.929 0.003 2 1201 81 122 PHE HB3 H 1.748 0.006 2 1202 81 122 PHE HD1 H 6.847 0.008 3 1203 81 122 PHE HD2 H 6.847 0.008 3 1204 81 122 PHE HE1 H 7.082 0.008 3 1205 81 122 PHE HE2 H 7.082 0.008 3 1206 81 122 PHE HZ H 7.032 0.001 1 1207 81 122 PHE C C 178.002 0.000 1 1208 81 122 PHE CA C 57.646 0.071 1 1209 81 122 PHE CB C 39.729 0.030 1 1210 81 122 PHE N N 115.413 0.038 1 1211 82 123 GLY H H 7.803 0.006 1 1212 82 123 GLY HA2 H 3.875 0.009 1 1213 82 123 GLY HA3 H 3.617 0.007 2 1214 82 123 GLY CA C 46.375 0.081 1 1215 82 123 GLY N N 116.572 0.025 1 stop_ save_