data_18599 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of CCP modules 11-12 of complement factor H ; _BMRB_accession_number 18599 _BMRB_flat_file_name bmr18599.str _Entry_type original _Submission_date 2012-07-18 _Accession_date 2012-07-18 _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 Makou Elisavet . . 2 Mertens Haydyn D. . 3 Maciejewski Mateusz . . 4 Soares Dinesh C. . 5 Matis Ilias . . 6 Schmidt Christoph Q. . 7 Herbert Andrew P. . 8 Svergun Dmitri I. . 9 Barlow Paul N. . 10 Herbert C . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 717 "13C chemical shifts" 550 "15N chemical shifts" 125 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-19 update BMRB 'update entry citation' 2012-10-18 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of CCP modules 10-12 illuminates functional architecture of the complement regulator, factor H.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23017427 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Makou Elisavet . . 2 Mertens Haydyn D.T. . 3 Maciejewski Mateusz . . 4 Soares Dinesh C. . 5 Matis Ilias . . 6 Schmidt Christoph Q. . 7 Herbert Andrew P. . 8 Svergun Dmitri I. . 9 Barlow Paul N. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 424 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 295 _Page_last 312 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name FH11-12 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FH11-12 $FH11-12 stop_ _System_molecular_weight 14085.6893 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_FH11-12 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FH11-12 _Molecular_mass 14085.6893 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; EAEAAGVQSCGPPPELLNGN VKEKTKEEYGHSEVVEYYCN PRFLMKGPNKIQCVDGEWTT LPVCIVEESTCGDIPELEHG WAQLSSPPYYYGDSVEFNCS ESFTMIGHRSITCIHGVWTQ LPQCVAI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 621 GLU 2 622 ALA 3 623 GLU 4 624 ALA 5 625 ALA 6 626 GLY 7 627 VAL 8 628 GLN 9 629 SER 10 630 CYS 11 631 GLY 12 632 PRO 13 633 PRO 14 634 PRO 15 635 GLU 16 636 LEU 17 637 LEU 18 638 ASN 19 639 GLY 20 640 ASN 21 641 VAL 22 642 LYS 23 643 GLU 24 644 LYS 25 645 THR 26 646 LYS 27 647 GLU 28 648 GLU 29 649 TYR 30 650 GLY 31 651 HIS 32 652 SER 33 653 GLU 34 654 VAL 35 655 VAL 36 656 GLU 37 657 TYR 38 658 TYR 39 659 CYS 40 660 ASN 41 661 PRO 42 662 ARG 43 663 PHE 44 664 LEU 45 665 MET 46 666 LYS 47 667 GLY 48 668 PRO 49 669 ASN 50 670 LYS 51 671 ILE 52 672 GLN 53 673 CYS 54 674 VAL 55 675 ASP 56 676 GLY 57 677 GLU 58 678 TRP 59 679 THR 60 680 THR 61 681 LEU 62 682 PRO 63 683 VAL 64 684 CYS 65 685 ILE 66 686 VAL 67 687 GLU 68 688 GLU 69 689 SER 70 690 THR 71 691 CYS 72 692 GLY 73 693 ASP 74 694 ILE 75 695 PRO 76 696 GLU 77 697 LEU 78 698 GLU 79 699 HIS 80 700 GLY 81 701 TRP 82 702 ALA 83 703 GLN 84 704 LEU 85 705 SER 86 706 SER 87 707 PRO 88 708 PRO 89 709 TYR 90 710 TYR 91 711 TYR 92 712 GLY 93 713 ASP 94 714 SER 95 715 VAL 96 716 GLU 97 717 PHE 98 718 ASN 99 719 CYS 100 720 SER 101 721 GLU 102 722 SER 103 723 PHE 104 724 THR 105 725 MET 106 726 ILE 107 727 GLY 108 728 HIS 109 729 ARG 110 730 SER 111 731 ILE 112 732 THR 113 733 CYS 114 734 ILE 115 735 HIS 116 736 GLY 117 737 VAL 118 738 TRP 119 739 THR 120 740 GLN 121 741 LEU 122 742 PRO 123 743 GLN 124 744 CYS 125 745 VAL 126 746 ALA 127 747 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2013-11-03 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 4B2S "Solution Structure Of Ccp Modules 11-12 Of Complement Factor H" 100.00 127 100.00 100.00 5.70e-88 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $FH11-12 Human 9606 Eukaryota Metazoa Homo sapiens CFH 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 $FH11-12 'recombinant technology' 'KOMAGATAELLA PASTORIS' KOMAGATAELLA PASTORIS KM71H pPICZaB stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C15NFH11-12 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FH11-12 0.65 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_new_1 _Saveframe_category sample _Sample_type solution _Details 'FH11-12 0.000650 M' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FH11-12 0.650 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Saveframe_category software _Name AZARA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'W. Boucher' . . stop_ loop_ _Task Processing stop_ _Details . save_ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address PDBe . . stop_ loop_ _Task collection stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,READ,RICE,SIMONSON,WARREN . . stop_ loop_ _Task Refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'P. Guntert, C. Mumenthaler and K. Wuthrich' . . stop_ loop_ _Task 'Structure calculation' stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.0 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'Chemical shift assignment' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_Molmol _Saveframe_category software _Name Molmol _Version '2K. 2' loop_ _Vendor _Address _Electronic_address 'R. Koradi, M. Billeter and W. Wuthrich' . . stop_ loop_ _Task 'Data analysis' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version 3.4.3 loop_ _Vendor _Address _Electronic_address 'R.A. Laskowski, M.W. MacArthur, D.S. Moss and J.M. Thornton' . . stop_ loop_ _Task 'Data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task Collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC/HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $13C15NFH11-12 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C15NFH11-12 save_ save_CbCaNH_(h{CA|Cca}NH)_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'CbCaNH (h{CA|Cca}NH)' _Sample_label $13C15NFH11-12 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $13C15NFH11-12 save_ save_HbHaNH_(H{ca|cca}NH)_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'HbHaNH (H{ca|cca}NH)' _Sample_label $13C15NFH11-12 save_ save_hsqcCH_CT_(ct.H[C[{c(2n)|c(2n+1)}]])_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'hsqcCH_CT (ct.H[C[{c(2n)|c(2n+1)}]])' _Sample_label $13C15NFH11-12 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C15NFH11-12 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $13C15NFH11-12 save_ save_c_cconh_(hC_cacoNH.relayed)_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'c_cconh (hC_cacoNH.relayed)' _Sample_label $13C15NFH11-12 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $13C15NFH11-12 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $13C15NFH11-12 save_ save_hsqcCH_arom_(H[C[caro]])_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'hsqcCH_arom (H[C[caro]])' _Sample_label $13C15NFH11-12 save_ save_hbcbcgcdhd_(hbCBcgcdHD)_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'hbcbcgcdhd (hbCBcgcdHD)' _Sample_label $13C15NFH11-12 save_ save_hbcbcgcdcehe_(hbCBcgcdHD)_14 _Saveframe_category NMR_applied_experiment _Experiment_name 'hbcbcgcdcehe (hbCBcgcdHD)' _Sample_label $13C15NFH11-12 save_ save_3D_HNCO_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C15NFH11-12 save_ save_HNCACO_CORRECT_(H[N[ca[CO]]])_16 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNCACO_CORRECT (H[N[ca[CO]]])' _Sample_label $13C15NFH11-12 save_ save_CBCACONH_17 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_new_1 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' 0.020 . M pH 6.300 . pH pressure 1.000 . atm temperature 298.000 . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC/HMQC' '3D CBCA(CO)NH' 'CbCaNH (h{CA|Cca}NH)' '3D HBHA(CO)NH' 'HbHaNH (H{ca|cca}NH)' 'hsqcCH_CT (ct.H[C[{c(2n)|c(2n+1)}]])' '3D HCCH-TOCSY' '3D H(CCO)NH' 'c_cconh (hC_cacoNH.relayed)' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 'hsqcCH_arom (H[C[caro]])' 'hbcbcgcdhd (hbCBcgcdHD)' 'hbcbcgcdcehe (hbCBcgcdHD)' '3D HNCO' 'HNCACO_CORRECT (H[N[ca[CO]]])' stop_ loop_ _Sample_label $13C15NFH11-12 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name FH11-12 _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 1 622 2 ALA C C 177.357 . 1 2 623 3 GLU H H 8.548 0.001 1 3 623 3 GLU HA H 4.203 0.008 1 4 623 3 GLU HB2 H 1.956 0.003 2 5 623 3 GLU HB3 H 1.957 0.003 2 6 623 3 GLU HG2 H 2.293 0.0 2 7 623 3 GLU HG3 H 2.293 0.0 2 8 623 3 GLU C C 176.241 . 1 9 623 3 GLU CA C 56.839 0.013 1 10 623 3 GLU CB C 30.179 0.059 1 11 623 3 GLU CG C 36.259 0.005 1 12 623 3 GLU N N 120.958 0.015 1 13 624 4 ALA H H 8.333 0.001 1 14 624 4 ALA HA H 4.261 0.005 1 15 624 4 ALA HB H 1.333 0.002 1 16 624 4 ALA C C 177.104 . 1 17 624 4 ALA CA C 52.276 0.016 1 18 624 4 ALA CB C 19.294 0.002 1 19 624 4 ALA N N 125.359 0.008 1 20 625 5 ALA H H 8.240 0.002 1 21 625 5 ALA HA H 4.274 0.004 1 22 625 5 ALA HB H 1.360 0.001 1 23 625 5 ALA C C 178.034 . 1 24 625 5 ALA CA C 52.565 0.042 1 25 625 5 ALA CB C 19.289 0.064 1 26 625 5 ALA N N 123.716 0.044 1 27 626 6 GLY H H 8.292 0.003 1 28 626 6 GLY HA2 H 3.997 0.003 2 29 626 6 GLY HA3 H 3.828 0.006 2 30 626 6 GLY C C 173.810 . 1 31 626 6 GLY CA C 45.228 0.063 1 32 626 6 GLY N N 109.244 0.016 1 33 627 7 VAL H H 7.762 0.004 1 34 627 7 VAL HA H 4.053 0.005 1 35 627 7 VAL HB H 1.910 0.003 1 36 627 7 VAL HG1 H 0.675 0.003 2 37 627 7 VAL HG2 H 0.565 0.004 2 38 627 7 VAL C C 176.301 . 1 39 627 7 VAL CA C 60.445 0.082 1 40 627 7 VAL CB C 32.688 0.111 1 41 627 7 VAL CG1 C 19.219 0.057 2 42 627 7 VAL CG2 C 21.421 0.057 2 43 627 7 VAL N N 115.443 0.014 1 44 628 8 GLN H H 8.816 0.002 1 45 628 8 GLN HA H 4.203 0.002 1 46 628 8 GLN HB2 H 1.986 0.003 2 47 628 8 GLN HB3 H 1.728 0.004 2 48 628 8 GLN HG2 H 2.454 0.003 2 49 628 8 GLN HG3 H 2.305 0.003 2 50 628 8 GLN HE21 H 6.758 0.004 1 51 628 8 GLN HE22 H 7.452 0.003 1 52 628 8 GLN C C 175.105 . 1 53 628 8 GLN CA C 56.632 0.038 1 54 628 8 GLN CB C 30.200 0.091 1 55 628 8 GLN CG C 34.555 0.042 1 56 628 8 GLN CD C 180.826 0.011 1 57 628 8 GLN N N 124.212 0.032 1 58 628 8 GLN NE2 N 112.503 0.059 1 59 629 9 SER H H 7.995 0.005 1 60 629 9 SER HA H 4.694 0.008 1 61 629 9 SER HB2 H 3.940 0.004 2 62 629 9 SER HB3 H 3.863 0.006 2 63 629 9 SER C C 173.800 . 1 64 629 9 SER CA C 57.944 0.046 1 65 629 9 SER CB C 64.712 0.051 1 66 629 9 SER N N 115.659 0.024 1 67 630 10 CYS H H 9.240 0.005 1 68 630 10 CYS HA H 4.577 0.007 1 69 630 10 CYS HB2 H 2.732 0.006 2 70 630 10 CYS HB3 H 2.069 0.009 2 71 630 10 CYS C C 175.382 . 1 72 630 10 CYS CA C 57.820 0.033 1 73 630 10 CYS CB C 44.520 0.051 1 74 630 10 CYS N N 117.555 0.034 1 75 631 11 GLY H H 8.199 0.004 1 76 631 11 GLY HA2 H 4.619 0.005 2 77 631 11 GLY HA3 H 4.007 0.006 2 78 631 11 GLY C C 170.134 . 1 79 631 11 GLY CA C 44.470 0.063 1 80 631 11 GLY N N 108.699 0.024 1 81 632 12 PRO HB2 H 2.521 0.002 2 82 632 12 PRO HB3 H 1.843 0.003 2 83 632 12 PRO HG2 H 2.225 0.002 2 84 632 12 PRO HG3 H 2.176 0.002 2 85 632 12 PRO HD2 H 3.885 0.003 2 86 632 12 PRO HD3 H 3.639 0.003 2 87 632 12 PRO CB C 30.756 0.049 1 88 632 12 PRO CG C 28.171 0.03 1 89 632 12 PRO CD C 49.371 0.054 1 90 633 13 PRO HA H 3.468 0.003 1 91 633 13 PRO HB2 H 0.458 0.01 2 92 633 13 PRO HB3 H 1.647 0.007 2 93 633 13 PRO HG2 H 1.326 0.005 2 94 633 13 PRO HG3 H 1.628 0.015 2 95 633 13 PRO CA C 60.597 0.066 1 96 633 13 PRO CB C 29.971 0.034 1 97 633 13 PRO CG C 27.041 0.071 1 98 634 14 PRO HA H 4.312 0.004 1 99 634 14 PRO HB2 H 2.215 0.002 2 100 634 14 PRO HB3 H 1.733 0.012 2 101 634 14 PRO HG2 H 1.861 0.003 2 102 634 14 PRO HG3 H 1.738 0.005 2 103 634 14 PRO HD2 H 2.895 0.004 2 104 634 14 PRO HD3 H 2.764 0.002 2 105 634 14 PRO C C 176.702 . 1 106 634 14 PRO CA C 61.857 0.037 1 107 634 14 PRO CB C 32.581 0.042 1 108 634 14 PRO CG C 27.143 0.036 1 109 634 14 PRO CD C 49.891 0.04 1 110 635 15 GLU H H 8.284 0.003 1 111 635 15 GLU HA H 4.094 0.004 1 112 635 15 GLU HB2 H 1.874 0.006 2 113 635 15 GLU HB3 H 1.792 0.0 2 114 635 15 GLU HG2 H 2.227 0.0 2 115 635 15 GLU HG3 H 2.061 0.0 2 116 635 15 GLU C C 174.757 . 1 117 635 15 GLU CA C 56.517 0.06 1 118 635 15 GLU CB C 30.303 0.011 1 119 635 15 GLU CG C 36.364 0.005 1 120 635 15 GLU N N 120.625 0.011 1 121 636 16 LEU H H 8.764 0.002 1 122 636 16 LEU HA H 4.240 0.002 1 123 636 16 LEU HB2 H 1.386 0.008 2 124 636 16 LEU HB3 H 0.739 0.005 2 125 636 16 LEU HG H 0.936 0.005 1 126 636 16 LEU HD1 H 0.476 0.003 2 127 636 16 LEU HD2 H 0.384 0.003 2 128 636 16 LEU C C 175.567 . 1 129 636 16 LEU CA C 52.433 0.043 1 130 636 16 LEU CB C 44.383 0.063 1 131 636 16 LEU CG C 26.662 0.068 1 132 636 16 LEU CD1 C 24.574 0.087 2 133 636 16 LEU CD2 C 28.135 0.061 2 134 636 16 LEU N N 127.011 0.009 1 135 637 17 LEU H H 8.479 0.006 1 136 637 17 LEU HA H 3.921 0.003 1 137 637 17 LEU HB2 H 1.424 0.005 2 138 637 17 LEU HB3 H 1.425 0.005 2 139 637 17 LEU HG H 1.495 0.003 1 140 637 17 LEU HD1 H 0.825 0.004 2 141 637 17 LEU HD2 H 0.809 0.006 2 142 637 17 LEU C C 177.869 . 1 143 637 17 LEU CA C 56.512 0.041 1 144 637 17 LEU CB C 40.992 0.03 1 145 637 17 LEU CG C 26.629 0.057 1 146 637 17 LEU CD1 C 23.624 0.081 2 147 637 17 LEU CD2 C 24.857 0.062 2 148 637 17 LEU N N 131.060 0.022 1 149 638 18 ASN H H 8.989 0.005 1 150 638 18 ASN HA H 3.672 0.001 1 151 638 18 ASN HB2 H 2.161 0.005 2 152 638 18 ASN HB3 H 1.017 0.005 2 153 638 18 ASN HD21 H 6.840 0.003 1 154 638 18 ASN HD22 H 7.466 0.005 1 155 638 18 ASN C C 172.238 . 1 156 638 18 ASN CA C 55.644 0.025 1 157 638 18 ASN CB C 36.051 0.084 1 158 638 18 ASN CG C 175.587 0.012 1 159 638 18 ASN N N 117.204 0.029 1 160 638 18 ASN ND2 N 109.141 0.032 1 161 639 19 GLY H H 7.682 0.005 1 162 639 19 GLY HA2 H 4.151 0.003 2 163 639 19 GLY HA3 H 3.734 0.005 2 164 639 19 GLY C C 171.958 . 1 165 639 19 GLY CA C 45.778 0.046 1 166 639 19 GLY N N 104.383 0.01 1 167 640 20 ASN H H 8.503 0.003 1 168 640 20 ASN HA H 4.922 0.001 1 169 640 20 ASN HB2 H 2.360 0.005 2 170 640 20 ASN HB3 H 2.059 0.002 2 171 640 20 ASN HD21 H 6.972 0.003 1 172 640 20 ASN HD22 H 7.068 0.003 1 173 640 20 ASN C C 172.930 . 1 174 640 20 ASN CA C 52.040 0.035 1 175 640 20 ASN CB C 43.498 0.074 1 176 640 20 ASN CG C 178.486 0.01 1 177 640 20 ASN N N 116.572 0.016 1 178 640 20 ASN ND2 N 113.261 0.064 1 179 641 21 VAL H H 8.174 0.004 1 180 641 21 VAL HA H 4.007 0.004 1 181 641 21 VAL HB H 1.799 0.001 1 182 641 21 VAL HG1 H 0.577 0.004 2 183 641 21 VAL HG2 H 0.436 0.003 2 184 641 21 VAL C C 176.730 . 1 185 641 21 VAL CA C 60.789 0.052 1 186 641 21 VAL CB C 32.756 0.013 1 187 641 21 VAL CG1 C 20.353 0.038 2 188 641 21 VAL CG2 C 22.304 0.038 2 189 641 21 VAL N N 115.836 0.026 1 190 642 22 LYS H H 8.408 0.006 1 191 642 22 LYS HA H 4.141 0.002 1 192 642 22 LYS HB2 H 1.824 0.007 2 193 642 22 LYS HB3 H 1.575 0.006 2 194 642 22 LYS HG2 H 1.350 0.003 2 195 642 22 LYS HG3 H 1.350 0.003 2 196 642 22 LYS HD2 H 1.532 0.004 2 197 642 22 LYS HD3 H 1.532 0.004 2 198 642 22 LYS HE2 H 2.821 0.004 2 199 642 22 LYS HE3 H 2.821 0.004 2 200 642 22 LYS C C 176.433 . 1 201 642 22 LYS CA C 58.651 0.041 1 202 642 22 LYS CB C 34.053 0.07 1 203 642 22 LYS CG C 25.927 0.055 1 204 642 22 LYS CD C 29.490 0.069 1 205 642 22 LYS CE C 41.929 0.088 1 206 642 22 LYS N N 123.424 0.035 1 207 643 23 GLU H H 7.780 0.004 1 208 643 23 GLU HA H 4.473 0.002 1 209 643 23 GLU HB2 H 2.107 0.002 2 210 643 23 GLU HB3 H 1.898 0.001 2 211 643 23 GLU HG2 H 2.226 0.003 1 212 643 23 GLU HG3 H 2.226 0.003 1 213 643 23 GLU C C 175.219 . 1 214 643 23 GLU CA C 54.843 0.044 1 215 643 23 GLU CB C 31.876 0.075 1 216 643 23 GLU CG C 36.155 0.058 1 217 643 23 GLU N N 116.580 0.017 1 218 644 24 LYS H H 8.360 0.003 1 219 644 24 LYS HA H 4.245 0.004 1 220 644 24 LYS HB2 H 1.767 0.001 2 221 644 24 LYS HB3 H 1.767 0.001 2 222 644 24 LYS HG2 H 1.500 0.003 2 223 644 24 LYS HG3 H 1.500 0.003 2 224 644 24 LYS HD2 H 1.698 0.003 2 225 644 24 LYS HD3 H 1.699 0.003 2 226 644 24 LYS HE2 H 3.017 0.003 2 227 644 24 LYS HE3 H 3.017 0.003 2 228 644 24 LYS C C 177.559 . 1 229 644 24 LYS CA C 56.840 0.03 1 230 644 24 LYS CB C 32.606 0.069 1 231 644 24 LYS CG C 24.743 0.04 1 232 644 24 LYS CD C 29.313 0.065 1 233 644 24 LYS CE C 42.198 0.035 1 234 644 24 LYS N N 121.606 0.018 1 235 645 25 THR H H 8.316 0.01 1 236 645 25 THR HA H 4.295 0.007 1 237 645 25 THR HB H 4.412 0.006 1 238 645 25 THR HG2 H 1.294 0.002 1 239 645 25 THR C C 174.603 . 1 240 645 25 THR CA C 61.902 0.048 1 241 645 25 THR CB C 70.496 0.082 1 242 645 25 THR CG2 C 22.686 0.103 1 243 645 25 THR N N 116.656 0.032 1 244 646 26 LYS H H 8.008 0.003 1 245 646 26 LYS HA H 4.608 0.002 1 246 646 26 LYS HB2 H 1.694 0.006 2 247 646 26 LYS HB3 H 1.302 0.007 2 248 646 26 LYS HG2 H 1.193 0.003 2 249 646 26 LYS HG3 H 0.982 0.005 2 250 646 26 LYS HD2 H 1.571 0.008 2 251 646 26 LYS HD3 H 1.427 0.002 2 252 646 26 LYS HE2 H 2.592 0.003 2 253 646 26 LYS HE3 H 2.451 0.004 2 254 646 26 LYS C C 176.014 . 1 255 646 26 LYS CA C 54.895 0.052 1 256 646 26 LYS CB C 34.451 0.089 1 257 646 26 LYS CG C 24.700 0.053 1 258 646 26 LYS CD C 29.513 0.079 1 259 646 26 LYS CE C 41.910 0.054 1 260 646 26 LYS N N 120.319 0.019 1 261 647 27 GLU H H 8.408 0.003 1 262 647 27 GLU HA H 4.233 0.006 1 263 647 27 GLU HB2 H 2.109 0.004 2 264 647 27 GLU HB3 H 1.939 0.004 2 265 647 27 GLU HG2 H 2.318 0.005 1 266 647 27 GLU HG3 H 2.318 0.005 1 267 647 27 GLU C C 175.802 . 1 268 647 27 GLU CA C 58.082 0.07 1 269 647 27 GLU CB C 30.455 0.057 1 270 647 27 GLU CG C 36.761 0.032 1 271 647 27 GLU N N 116.977 0.023 1 272 648 28 GLU H H 7.196 0.006 1 273 648 28 GLU HA H 4.852 0.004 1 274 648 28 GLU HB2 H 2.057 0.0 2 275 648 28 GLU HB3 H 1.856 0.004 2 276 648 28 GLU HG2 H 2.129 0.002 1 277 648 28 GLU HG3 H 2.129 0.002 1 278 648 28 GLU C C 173.924 . 1 279 648 28 GLU CA C 55.256 0.023 1 280 648 28 GLU CB C 33.088 0.062 1 281 648 28 GLU CG C 36.223 0.048 1 282 648 28 GLU N N 115.629 0.016 1 283 649 29 TYR H H 8.935 0.003 1 284 649 29 TYR HA H 4.441 0.003 1 285 649 29 TYR HB2 H 2.759 0.009 2 286 649 29 TYR HB3 H 2.638 0.007 2 287 649 29 TYR HD1 H 7.098 0.003 3 288 649 29 TYR HD2 H 7.098 0.003 3 289 649 29 TYR HE1 H 6.877 0.003 3 290 649 29 TYR HE2 H 6.877 0.003 3 291 649 29 TYR C C 174.546 . 1 292 649 29 TYR CA C 56.975 0.069 1 293 649 29 TYR CB C 42.173 0.067 1 294 649 29 TYR CD1 C 132.945 0.07 3 295 649 29 TYR CD2 C 132.945 0.07 3 296 649 29 TYR CE1 C 118.755 0.052 3 297 649 29 TYR CE2 C 118.755 0.052 3 298 649 29 TYR N N 123.385 0.021 1 299 650 30 GLY H H 9.163 0.003 1 300 650 30 GLY HA2 H 4.154 0.003 2 301 650 30 GLY HA3 H 3.634 0.001 2 302 650 30 GLY C C 173.630 . 1 303 650 30 GLY CA C 44.364 0.058 1 304 650 30 GLY N N 109.532 0.024 1 305 651 31 HIS H H 8.430 0.004 1 306 651 31 HIS HA H 4.043 0.002 1 307 651 31 HIS HB2 H 3.016 0.004 2 308 651 31 HIS HB3 H 2.743 0.005 2 309 651 31 HIS HD2 H 6.980 0.004 1 310 651 31 HIS HE1 H 7.740 0.005 1 311 651 31 HIS C C 177.628 . 1 312 651 31 HIS CA C 58.831 0.07 1 313 651 31 HIS CB C 31.250 0.111 1 314 651 31 HIS CD2 C 118.758 0.071 1 315 651 31 HIS CE1 C 138.694 0.076 1 316 651 31 HIS N N 120.653 0.021 1 317 652 32 SER H H 9.228 0.004 1 318 652 32 SER HA H 3.806 0.005 1 319 652 32 SER HB2 H 4.061 0.004 2 320 652 32 SER HB3 H 3.661 0.003 2 321 652 32 SER C C 174.429 . 1 322 652 32 SER CA C 61.500 0.099 1 323 652 32 SER CB C 63.473 0.089 1 324 652 32 SER N N 122.586 0.054 1 325 653 33 GLU H H 8.314 0.005 1 326 653 33 GLU HA H 4.353 0.003 1 327 653 33 GLU HB2 H 2.419 0.004 2 328 653 33 GLU HB3 H 2.419 0.004 2 329 653 33 GLU HG2 H 2.494 0.003 2 330 653 33 GLU HG3 H 2.330 0.005 2 331 653 33 GLU C C 175.158 . 1 332 653 33 GLU CA C 59.532 0.051 1 333 653 33 GLU CB C 31.437 0.112 1 334 653 33 GLU CG C 38.943 0.065 1 335 653 33 GLU N N 123.841 0.032 1 336 654 34 VAL H H 8.264 0.004 1 337 654 34 VAL HA H 5.460 0.002 1 338 654 34 VAL HB H 1.954 0.002 1 339 654 34 VAL HG1 H 0.971 0.002 2 340 654 34 VAL HG2 H 0.931 0.005 2 341 654 34 VAL C C 176.125 . 1 342 654 34 VAL CA C 60.156 0.056 1 343 654 34 VAL CB C 35.575 0.089 1 344 654 34 VAL N N 117.108 0.027 1 345 655 35 VAL H H 8.659 0.002 1 346 655 35 VAL HA H 4.173 0.005 1 347 655 35 VAL HB H 1.324 0.006 1 348 655 35 VAL HG1 H 0.374 0.004 2 349 655 35 VAL HG2 H 0.349 0.006 2 350 655 35 VAL C C 173.415 . 1 351 655 35 VAL CA C 61.633 0.037 1 352 655 35 VAL CB C 35.258 0.079 1 353 655 35 VAL CG1 C 22.900 0.038 2 354 655 35 VAL CG2 C 21.712 0.067 2 355 655 35 VAL N N 124.415 0.02 1 356 656 36 GLU H H 8.286 0.003 1 357 656 36 GLU HA H 5.180 0.003 1 358 656 36 GLU HB2 H 1.807 0.01 2 359 656 36 GLU HB3 H 1.879 0.002 2 360 656 36 GLU HG2 H 2.294 0.005 2 361 656 36 GLU HG3 H 2.137 0.004 2 362 656 36 GLU C C 174.981 . 1 363 656 36 GLU CA C 54.729 0.058 1 364 656 36 GLU CB C 32.991 0.048 1 365 656 36 GLU CG C 36.942 0.082 1 366 656 36 GLU N N 125.669 0.016 1 367 657 37 TYR H H 8.774 0.002 1 368 657 37 TYR HA H 5.163 0.005 1 369 657 37 TYR HB2 H 2.634 0.004 2 370 657 37 TYR HB3 H 2.277 0.003 2 371 657 37 TYR HD1 H 6.571 0.002 3 372 657 37 TYR HD2 H 6.571 0.002 3 373 657 37 TYR HE1 H 6.268 0.002 3 374 657 37 TYR HE2 H 6.268 0.002 3 375 657 37 TYR C C 175.340 . 1 376 657 37 TYR CA C 57.364 0.097 1 377 657 37 TYR CB C 43.916 0.055 1 378 657 37 TYR CD1 C 132.325 0.05 3 379 657 37 TYR CD2 C 132.325 0.05 3 380 657 37 TYR CE1 C 118.390 0.051 3 381 657 37 TYR CE2 C 118.390 0.051 3 382 657 37 TYR N N 123.207 0.023 1 383 658 38 TYR H H 8.764 0.003 1 384 658 38 TYR HA H 4.822 0.005 1 385 658 38 TYR HB2 H 3.123 0.004 2 386 658 38 TYR HB3 H 2.898 0.007 2 387 658 38 TYR HD1 H 6.834 0.004 3 388 658 38 TYR HD2 H 6.834 0.004 3 389 658 38 TYR HE1 H 6.661 0.002 3 390 658 38 TYR HE2 H 6.661 0.002 3 391 658 38 TYR C C 173.834 . 1 392 658 38 TYR CA C 56.535 0.076 1 393 658 38 TYR CB C 41.201 0.049 1 394 658 38 TYR CD1 C 133.846 0.043 3 395 658 38 TYR CD2 C 133.846 0.043 3 396 658 38 TYR CE1 C 117.659 0.046 3 397 658 38 TYR CE2 C 117.659 0.046 3 398 658 38 TYR N N 114.938 0.021 1 399 659 39 CYS H H 8.972 0.004 1 400 659 39 CYS HA H 4.988 0.003 1 401 659 39 CYS HB2 H 3.046 0.005 2 402 659 39 CYS HB3 H 2.692 0.011 2 403 659 39 CYS C C 174.508 . 1 404 659 39 CYS CA C 54.336 0.093 1 405 659 39 CYS CB C 41.085 0.052 1 406 659 39 CYS N N 116.688 0.019 1 407 660 40 ASN H H 9.023 0.004 1 408 660 40 ASN HA H 4.839 0.002 1 409 660 40 ASN HB2 H 2.975 0.002 2 410 660 40 ASN HB3 H 2.451 0.004 2 411 660 40 ASN C C 171.787 . 1 412 660 40 ASN CA C 52.314 0.01 1 413 660 40 ASN CB C 36.031 0.029 1 414 660 40 ASN N N 123.447 0.024 1 415 661 41 PRO HA H 4.592 0.003 1 416 661 41 PRO HB2 H 1.826 0.005 2 417 661 41 PRO HB3 H 2.415 0.005 2 418 661 41 PRO HG2 H 2.197 0.004 2 419 661 41 PRO HG3 H 2.059 0.003 2 420 661 41 PRO HD2 H 3.587 0.003 2 421 661 41 PRO HD3 H 3.925 0.004 2 422 661 41 PRO C C 176.737 . 1 423 661 41 PRO CA C 64.635 0.034 1 424 661 41 PRO CB C 31.946 0.057 1 425 661 41 PRO CG C 28.354 0.021 1 426 661 41 PRO CD C 50.346 0.062 1 427 662 42 ARG H H 8.862 0.004 1 428 662 42 ARG HA H 3.779 0.002 1 429 662 42 ARG HB2 H 1.997 0.004 2 430 662 42 ARG HB3 H 1.401 0.009 2 431 662 42 ARG HG2 H 1.821 0.004 2 432 662 42 ARG HG3 H 1.461 0.004 2 433 662 42 ARG HD2 H 2.817 0.004 2 434 662 42 ARG HD3 H 2.817 0.004 2 435 662 42 ARG HE H 7.035 0.016 1 436 662 42 ARG C C 174.617 . 1 437 662 42 ARG CA C 59.040 0.07 1 438 662 42 ARG CB C 28.325 0.106 1 439 662 42 ARG CG C 28.484 0.059 1 440 662 42 ARG CD C 43.534 0.05 1 441 662 42 ARG N N 114.116 0.017 1 442 662 42 ARG NE N 85.083 0.01 1 443 663 43 PHE H H 8.207 0.003 1 444 663 43 PHE HA H 4.977 0.009 1 445 663 43 PHE HB2 H 3.401 0.006 2 446 663 43 PHE HB3 H 2.533 0.006 2 447 663 43 PHE HD1 H 6.871 0.004 3 448 663 43 PHE HD2 H 6.871 0.004 3 449 663 43 PHE HE1 H 7.175 0.007 3 450 663 43 PHE HE2 H 7.175 0.007 3 451 663 43 PHE C C 174.084 . 1 452 663 43 PHE CA C 56.793 0.053 1 453 663 43 PHE CB C 42.055 0.075 1 454 663 43 PHE CD1 C 131.631 0.073 3 455 663 43 PHE CD2 C 131.631 0.073 3 456 663 43 PHE CE1 C 131.187 0.097 3 457 663 43 PHE CE2 C 131.187 0.097 3 458 663 43 PHE N N 116.554 0.016 1 459 664 44 LEU H H 9.589 0.006 1 460 664 44 LEU HA H 4.593 0.005 1 461 664 44 LEU HB2 H 1.444 0.005 2 462 664 44 LEU HB3 H 1.282 0.007 2 463 664 44 LEU HG H 1.223 0.003 1 464 664 44 LEU HD1 H 0.813 0.004 2 465 664 44 LEU HD2 H 0.763 0.004 2 466 664 44 LEU C C 175.372 . 1 467 664 44 LEU CA C 53.221 0.063 1 468 664 44 LEU CB C 45.262 0.052 1 469 664 44 LEU CG C 24.758 0.021 1 470 664 44 LEU CD1 C 25.167 0.097 2 471 664 44 LEU CD2 C 25.191 0.076 2 472 664 44 LEU N N 122.602 0.02 1 473 665 45 MET H H 8.529 0.005 1 474 665 45 MET HA H 4.809 0.002 1 475 665 45 MET HB2 H 2.003 0.003 2 476 665 45 MET HB3 H 1.962 0.001 2 477 665 45 MET HG2 H 2.320 0.005 1 478 665 45 MET HG3 H 2.320 0.005 1 479 665 45 MET HE H 1.872 0.004 1 480 665 45 MET C C 175.756 . 1 481 665 45 MET CA C 56.404 0.029 1 482 665 45 MET CB C 34.797 0.065 1 483 665 45 MET CG C 32.476 0.079 1 484 665 45 MET CE C 16.986 0.046 1 485 665 45 MET N N 124.257 0.021 1 486 666 46 LYS H H 9.269 0.004 1 487 666 46 LYS HA H 4.610 0.003 1 488 666 46 LYS HB2 H 1.790 0.014 2 489 666 46 LYS HB3 H 1.547 0.011 2 490 666 46 LYS HG2 H 1.220 0.003 2 491 666 46 LYS HG3 H 1.220 0.003 2 492 666 46 LYS HD2 H 1.366 0.002 1 493 666 46 LYS HD3 H 1.366 0.002 1 494 666 46 LYS HE2 H 2.867 0.008 2 495 666 46 LYS HE3 H 2.867 0.008 2 496 666 46 LYS C C 175.579 0.007 1 497 666 46 LYS CA C 55.603 0.102 1 498 666 46 LYS CB C 33.877 0.064 1 499 666 46 LYS CG C 24.633 0.091 1 500 666 46 LYS CD C 24.743 0.092 1 501 666 46 LYS CE C 41.949 0.037 1 502 666 46 LYS N N 129.943 0.019 1 503 667 47 GLY H H 8.527 0.005 1 504 667 47 GLY HA2 H 3.743 0.005 2 505 667 47 GLY HA3 H 4.562 0.005 2 506 667 47 GLY C C 170.203 . 1 507 667 47 GLY CA C 43.202 0.056 1 508 667 47 GLY N N 115.751 0.035 1 509 668 48 PRO HA H 4.400 0.003 1 510 668 48 PRO HB2 H 2.289 0.002 2 511 668 48 PRO HB3 H 2.108 0.004 2 512 668 48 PRO HG2 H 2.163 0.002 2 513 668 48 PRO HG3 H 1.979 0.004 2 514 668 48 PRO HD2 H 3.526 0.004 2 515 668 48 PRO HD3 H 3.435 0.002 2 516 668 48 PRO C C 175.239 . 1 517 668 48 PRO CA C 62.879 0.047 1 518 668 48 PRO CB C 32.619 0.078 1 519 668 48 PRO CG C 27.393 0.092 1 520 668 48 PRO CD C 49.714 0.07 1 521 669 49 ASN H H 8.052 0.002 1 522 669 49 ASN HA H 4.539 0.004 1 523 669 49 ASN HB2 H 2.872 0.003 2 524 669 49 ASN HB3 H 3.425 0.004 2 525 669 49 ASN HD21 H 6.945 0.004 1 526 669 49 ASN HD22 H 7.569 0.003 1 527 669 49 ASN C C 173.745 . 1 528 669 49 ASN CA C 54.118 . 1 529 669 49 ASN CB C 38.156 0.072 1 530 669 49 ASN CG C 177.858 0.013 1 531 669 49 ASN N N 114.815 0.017 1 532 669 49 ASN ND2 N 112.157 0.039 1 533 670 50 LYS H H 7.099 0.002 1 534 670 50 LYS HA H 5.487 0.003 1 535 670 50 LYS HB2 H 1.578 0.006 2 536 670 50 LYS HB3 H 1.633 0.015 2 537 670 50 LYS HG2 H 1.151 0.003 2 538 670 50 LYS HG3 H 1.408 0.005 2 539 670 50 LYS HE2 H 2.895 0.006 2 540 670 50 LYS HE3 H 2.895 0.006 2 541 670 50 LYS C C 176.335 . 1 542 670 50 LYS CA C 54.189 0.065 1 543 670 50 LYS CB C 35.874 0.044 1 544 670 50 LYS CG C 24.988 0.076 1 545 670 50 LYS CE C 42.008 0.065 1 546 670 50 LYS N N 115.624 0.015 1 547 671 51 ILE H H 8.812 0.002 1 548 671 51 ILE HA H 4.510 0.002 1 549 671 51 ILE HB H 1.999 0.005 1 550 671 51 ILE HG12 H 0.993 0.005 2 551 671 51 ILE HG13 H 1.406 0.002 2 552 671 51 ILE HG2 H 0.704 0.003 1 553 671 51 ILE HD1 H 0.300 0.001 1 554 671 51 ILE C C 173.313 . 1 555 671 51 ILE CA C 59.465 0.055 1 556 671 51 ILE CB C 40.537 0.08 1 557 671 51 ILE CG1 C 26.010 0.097 1 558 671 51 ILE CG2 C 17.883 0.06 1 559 671 51 ILE CD1 C 14.661 0.027 1 560 671 51 ILE N N 116.192 0.027 1 561 672 52 GLN H H 8.841 0.004 1 562 672 52 GLN HA H 5.536 0.005 1 563 672 52 GLN HB2 H 1.709 0.007 2 564 672 52 GLN HB3 H 1.920 0.006 2 565 672 52 GLN HG2 H 2.020 0.003 1 566 672 52 GLN HG3 H 2.020 0.003 1 567 672 52 GLN HE21 H 6.761 0.002 1 568 672 52 GLN HE22 H 7.345 0.002 1 569 672 52 GLN C C 174.198 . 1 570 672 52 GLN CA C 53.625 0.072 1 571 672 52 GLN CB C 33.243 0.05 1 572 672 52 GLN CG C 33.876 0.068 1 573 672 52 GLN CD C 179.703 0.011 1 574 672 52 GLN N N 120.759 0.015 1 575 672 52 GLN NE2 N 111.090 0.026 1 576 673 53 CYS H H 8.438 0.004 1 577 673 53 CYS HA H 3.823 0.003 1 578 673 53 CYS HB2 H 2.592 0.007 2 579 673 53 CYS HB3 H 1.249 0.014 2 580 673 53 CYS C C 173.919 . 1 581 673 53 CYS CA C 54.537 0.069 1 582 673 53 CYS CB C 38.461 0.06 1 583 673 53 CYS N N 125.550 0.021 1 584 674 54 VAL H H 8.934 0.007 1 585 674 54 VAL HA H 4.314 0.002 1 586 674 54 VAL HB H 2.046 0.004 1 587 674 54 VAL HG1 H 0.891 0.002 2 588 674 54 VAL HG2 H 0.695 0.002 2 589 674 54 VAL C C 175.736 . 1 590 674 54 VAL CA C 61.131 0.091 1 591 674 54 VAL CB C 32.539 0.101 1 592 674 54 VAL CG1 C 21.159 0.001 2 593 674 54 VAL CG2 C 20.352 0.05 2 594 674 54 VAL N N 133.044 0.035 1 595 675 55 ASP HA H 4.364 0.003 1 596 675 55 ASP HB2 H 2.313 0.003 2 597 675 55 ASP HB3 H 2.927 0.002 2 598 675 55 ASP C C 176.299 . 1 599 675 55 ASP CA C 54.804 0.103 1 600 675 55 ASP CB C 40.125 0.07 1 601 676 56 GLY H H 6.790 0.004 1 602 676 56 GLY HA2 H 3.935 0.005 2 603 676 56 GLY HA3 H 3.448 0.008 2 604 676 56 GLY C C 173.869 0.002 1 605 676 56 GLY CA C 45.888 0.078 1 606 676 56 GLY N N 102.172 0.029 1 607 677 57 GLU H H 7.669 0.005 1 608 677 57 GLU HA H 4.603 0.01 1 609 677 57 GLU HB2 H 1.978 0.005 2 610 677 57 GLU HB3 H 1.794 0.005 2 611 677 57 GLU HG2 H 2.262 0.004 2 612 677 57 GLU HG3 H 2.177 0.003 2 613 677 57 GLU C C 175.086 . 1 614 677 57 GLU CA C 53.873 0.1 1 615 677 57 GLU CB C 33.188 0.063 1 616 677 57 GLU CG C 36.022 0.055 1 617 677 57 GLU N N 121.266 0.012 1 618 678 58 TRP H H 8.554 0.004 1 619 678 58 TRP HA H 5.196 0.012 1 620 678 58 TRP HB2 H 3.341 0.005 2 621 678 58 TRP HB3 H 2.972 0.007 2 622 678 58 TRP HD1 H 7.181 0.002 1 623 678 58 TRP HE1 H 9.176 0.003 1 624 678 58 TRP HE3 H 7.058 0.004 1 625 678 58 TRP HZ2 H 7.017 0.002 1 626 678 58 TRP HZ3 H 6.688 0.005 1 627 678 58 TRP HH2 H 6.082 0.006 1 628 678 58 TRP C C 178.682 . 1 629 678 58 TRP CA C 56.797 0.063 1 630 678 58 TRP CB C 31.120 0.059 1 631 678 58 TRP CD1 C 126.076 0.043 1 632 678 58 TRP CE3 C 120.655 0.058 1 633 678 58 TRP CZ2 C 113.823 0.08 1 634 678 58 TRP CZ3 C 121.938 0.041 1 635 678 58 TRP CH2 C 123.525 0.094 1 636 678 58 TRP N N 125.962 0.037 1 637 678 58 TRP NE1 N 128.100 0.031 1 638 679 59 THR H H 8.432 0.004 1 639 679 59 THR HA H 4.431 0.009 1 640 679 59 THR HB H 4.832 0.008 1 641 679 59 THR HG2 H 1.542 0.004 1 642 679 59 THR C C 172.950 . 1 643 679 59 THR CA C 62.731 0.071 1 644 679 59 THR CB C 70.189 0.025 1 645 679 59 THR CG2 C 22.496 0.043 1 646 679 59 THR N N 112.458 0.013 1 647 680 60 THR H H 7.479 0.002 1 648 680 60 THR HA H 3.833 0.008 1 649 680 60 THR HB H 3.892 0.003 1 650 680 60 THR HG2 H 1.301 0.013 1 651 680 60 THR C C 173.842 . 1 652 680 60 THR CA C 64.236 0.06 1 653 680 60 THR CB C 70.234 0.1 1 654 680 60 THR CG2 C 21.831 0.06 1 655 680 60 THR N N 110.731 0.01 1 656 681 61 LEU H H 8.106 0.003 1 657 681 61 LEU HA H 4.022 0.004 1 658 681 61 LEU HB2 H 1.565 0.004 2 659 681 61 LEU HB3 H 1.417 0.006 2 660 681 61 LEU HG H 1.484 0.003 1 661 681 61 LEU HD1 H 0.639 0.003 2 662 681 61 LEU HD2 H 0.374 0.001 2 663 681 61 LEU C C 176.088 . 1 664 681 61 LEU CA C 54.252 0.051 1 665 681 61 LEU CB C 42.990 0.063 1 666 681 61 LEU CG C 28.066 0.058 1 667 681 61 LEU CD1 C 25.396 0.058 2 668 681 61 LEU CD2 C 24.894 0.028 2 669 681 61 LEU N N 127.707 0.015 1 670 682 62 PRO HA H 4.635 0.001 1 671 682 62 PRO HB2 H 1.504 0.011 2 672 682 62 PRO HB3 H 2.113 0.003 2 673 682 62 PRO HG2 H 1.164 0.002 2 674 682 62 PRO HG3 H 1.808 0.002 2 675 682 62 PRO HD2 H 3.395 0.004 2 676 682 62 PRO HD3 H 2.888 0.003 2 677 682 62 PRO C C 172.947 . 1 678 682 62 PRO CA C 62.285 0.028 1 679 682 62 PRO CB C 33.225 0.045 1 680 682 62 PRO CG C 26.043 0.018 1 681 682 62 PRO CD C 48.734 0.041 1 682 683 63 VAL H H 7.990 0.003 1 683 683 63 VAL HA H 4.243 0.004 1 684 683 63 VAL HB H 1.839 0.005 1 685 683 63 VAL HG1 H 0.978 0.002 2 686 683 63 VAL HG2 H 0.855 0.003 2 687 683 63 VAL C C 174.429 . 1 688 683 63 VAL CA C 60.389 0.078 1 689 683 63 VAL CB C 35.611 0.067 1 690 683 63 VAL CG1 C 21.606 0.059 2 691 683 63 VAL CG2 C 21.100 0.079 2 692 683 63 VAL N N 111.243 0.016 1 693 684 64 CYS H H 8.688 0.003 1 694 684 64 CYS HA H 5.363 0.004 1 695 684 64 CYS HB2 H 2.624 0.007 1 696 684 64 CYS HB3 H 2.624 0.007 1 697 684 64 CYS C C 174.534 . 1 698 684 64 CYS CA C 53.571 0.07 1 699 684 64 CYS CB C 40.319 0.082 1 700 684 64 CYS N N 122.966 0.022 1 701 685 65 ILE H H 9.508 0.006 1 702 685 65 ILE HA H 4.730 0.004 1 703 685 65 ILE HB H 1.932 0.005 1 704 685 65 ILE HG12 H 1.421 0.003 2 705 685 65 ILE HG13 H 1.184 0.006 2 706 685 65 ILE HG2 H 0.933 0.002 1 707 685 65 ILE HD1 H 0.782 0.002 1 708 685 65 ILE C C 175.471 . 1 709 685 65 ILE CA C 59.338 0.03 1 710 685 65 ILE CB C 40.452 0.057 1 711 685 65 ILE CG1 C 26.792 0.058 1 712 685 65 ILE CG2 C 17.997 0.113 1 713 685 65 ILE CD1 C 13.336 0.105 1 714 685 65 ILE N N 124.504 0.03 1 715 686 66 VAL H H 8.513 0.004 1 716 686 66 VAL HA H 3.410 0.005 1 717 686 66 VAL HB H 1.812 0.005 1 718 686 66 VAL HG1 H 0.746 0.003 2 719 686 66 VAL HG2 H 0.729 0.006 2 720 686 66 VAL C C 175.462 . 1 721 686 66 VAL CA C 63.623 0.073 1 722 686 66 VAL CB C 32.084 0.131 1 723 686 66 VAL CG1 C 21.962 0.064 2 724 686 66 VAL CG2 C 20.860 0.052 2 725 686 66 VAL N N 125.660 0.026 1 726 687 67 GLU H H 8.059 0.004 1 727 687 67 GLU HA H 4.195 0.005 1 728 687 67 GLU HB2 H 1.602 0.006 2 729 687 67 GLU HB3 H 1.564 0.013 2 730 687 67 GLU HG2 H 1.979 0.006 2 731 687 67 GLU HG3 H 1.979 0.006 2 732 687 67 GLU C C 175.973 . 1 733 687 67 GLU CA C 56.271 0.043 1 734 687 67 GLU CB C 30.534 0.069 1 735 687 67 GLU CG C 36.365 0.069 1 736 687 67 GLU N N 127.765 0.02 1 737 688 68 GLU H H 8.482 0.003 1 738 688 68 GLU HA H 4.353 0.009 1 739 688 68 GLU HB2 H 2.088 0.013 2 740 688 68 GLU HB3 H 1.832 0.012 2 741 688 68 GLU HG2 H 2.155 0.003 2 742 688 68 GLU HG3 H 2.155 0.003 2 743 688 68 GLU C C 176.315 . 1 744 688 68 GLU CA C 56.393 0.057 1 745 688 68 GLU CB C 30.501 0.065 1 746 688 68 GLU CG C 36.361 0.075 1 747 688 68 GLU N N 123.275 0.013 1 748 689 69 SER H H 8.135 0.003 1 749 689 69 SER HA H 4.295 0.014 1 750 689 69 SER HB2 H 3.830 0.0 2 751 689 69 SER HB3 H 3.739 0.004 2 752 689 69 SER C C 174.240 . 1 753 689 69 SER CA C 58.813 0.089 1 754 689 69 SER CB C 63.737 0.06 1 755 689 69 SER N N 116.056 0.026 1 756 690 70 THR H H 7.917 0.002 1 757 690 70 THR HA H 5.132 0.004 1 758 690 70 THR HB H 4.229 0.005 1 759 690 70 THR HG2 H 0.865 0.005 1 760 690 70 THR C C 175.315 . 1 761 690 70 THR CA C 59.370 0.06 1 762 690 70 THR CB C 72.316 0.034 1 763 690 70 THR CG2 C 21.888 0.085 1 764 690 70 THR N N 111.463 0.033 1 765 691 71 CYS H H 8.359 0.003 1 766 691 71 CYS HA H 4.441 0.004 1 767 691 71 CYS HB2 H 2.324 0.006 2 768 691 71 CYS HB3 H 1.853 0.006 2 769 691 71 CYS C C 174.320 . 1 770 691 71 CYS CA C 58.057 0.048 1 771 691 71 CYS CB C 43.957 0.087 1 772 691 71 CYS N N 116.343 0.017 1 773 692 72 GLY H H 8.430 0.003 1 774 692 72 GLY HA2 H 4.386 0.017 2 775 692 72 GLY HA3 H 3.789 0.006 2 776 692 72 GLY C C 172.767 . 1 777 692 72 GLY CA C 44.180 0.05 1 778 692 72 GLY N N 108.699 0.021 1 779 693 73 ASP H H 8.045 0.003 1 780 693 73 ASP HA H 4.514 0.004 1 781 693 73 ASP HB2 H 2.635 0.002 2 782 693 73 ASP HB3 H 2.461 0.006 2 783 693 73 ASP C C 176.512 . 1 784 693 73 ASP CA C 55.052 0.063 1 785 693 73 ASP CB C 41.583 0.055 1 786 693 73 ASP N N 117.396 0.026 1 787 694 74 ILE H H 8.218 0.004 1 788 694 74 ILE HA H 3.422 0.005 1 789 694 74 ILE HB H 1.390 0.005 1 790 694 74 ILE HG12 H 1.254 0.006 2 791 694 74 ILE HG13 H 1.254 0.006 2 792 694 74 ILE HG2 H 0.436 0.007 1 793 694 74 ILE HD1 H 0.376 0.007 1 794 694 74 ILE C C 174.512 . 1 795 694 74 ILE CA C 59.295 0.069 1 796 694 74 ILE CB C 38.300 0.06 1 797 694 74 ILE CG1 C 27.566 0.082 1 798 694 74 ILE CG2 C 17.701 0.049 1 799 694 74 ILE CD1 C 14.152 0.052 1 800 694 74 ILE N N 121.488 0.013 1 801 695 75 PRO HA H 4.336 0.004 1 802 695 75 PRO HB2 H 2.218 0.002 2 803 695 75 PRO HB3 H 1.715 0.004 2 804 695 75 PRO HG2 H 1.851 0.002 2 805 695 75 PRO HG3 H 1.721 0.005 2 806 695 75 PRO HD2 H 3.225 0.005 2 807 695 75 PRO HD3 H 2.684 0.005 2 808 695 75 PRO C C 174.894 . 1 809 695 75 PRO CA C 62.268 0.063 1 810 695 75 PRO CB C 32.419 0.034 1 811 695 75 PRO CG C 27.302 0.046 1 812 695 75 PRO CD C 50.529 0.042 1 813 696 76 GLU H H 7.896 0.002 1 814 696 76 GLU HA H 4.092 0.002 1 815 696 76 GLU HB2 H 1.840 0.0 2 816 696 76 GLU HB3 H 1.804 0.002 2 817 696 76 GLU HG2 H 2.227 0.0 2 818 696 76 GLU HG3 H 2.064 0.0 2 819 696 76 GLU C C 175.063 . 1 820 696 76 GLU CA C 56.257 0.067 1 821 696 76 GLU CB C 30.956 0.005 1 822 696 76 GLU CG C 36.348 0.001 1 823 696 76 GLU N N 117.956 0.008 1 824 697 77 LEU H H 8.551 0.003 1 825 697 77 LEU HA H 4.244 0.005 1 826 697 77 LEU HB2 H 1.461 0.004 2 827 697 77 LEU HB3 H 0.610 0.009 2 828 697 77 LEU HG H 0.955 0.007 1 829 697 77 LEU HD1 H 0.482 0.003 2 830 697 77 LEU HD2 H 0.385 0.002 2 831 697 77 LEU C C 175.576 . 1 832 697 77 LEU CA C 52.541 0.031 1 833 697 77 LEU CB C 44.070 0.046 1 834 697 77 LEU CG C 26.573 0.054 1 835 697 77 LEU CD1 C 24.294 0.001 2 836 697 77 LEU CD2 C 24.586 . 2 837 697 77 LEU N N 126.583 0.039 1 838 698 78 GLU H H 8.646 0.002 1 839 698 78 GLU HA H 3.769 0.007 1 840 698 78 GLU HB2 H 1.498 0.003 2 841 698 78 GLU HB3 H 1.702 0.006 2 842 698 78 GLU HG2 H 1.405 0.005 2 843 698 78 GLU HG3 H 1.868 0.01 2 844 698 78 GLU C C 177.324 . 1 845 698 78 GLU CA C 57.890 0.022 1 846 698 78 GLU CB C 28.987 0.063 1 847 698 78 GLU CG C 35.864 0.022 1 848 698 78 GLU N N 130.163 0.015 1 849 699 79 HIS H H 8.788 0.004 1 850 699 79 HIS HA H 3.932 0.006 1 851 699 79 HIS HB2 H 2.777 0.006 2 852 699 79 HIS HB3 H 1.612 0.002 2 853 699 79 HIS C C 172.776 . 1 854 699 79 HIS CA C 56.161 0.057 1 855 699 79 HIS CB C 25.405 0.059 1 856 699 79 HIS N N 116.748 0.04 1 857 700 80 GLY H H 7.732 0.003 1 858 700 80 GLY HA2 H 4.608 0.008 2 859 700 80 GLY HA3 H 3.958 0.007 2 860 700 80 GLY C C 171.950 . 1 861 700 80 GLY CA C 46.379 0.075 1 862 700 80 GLY N N 105.232 0.018 1 863 701 81 TRP H H 8.727 0.003 1 864 701 81 TRP HA H 5.043 0.002 1 865 701 81 TRP HB2 H 3.373 0.005 2 866 701 81 TRP HB3 H 3.196 0.005 2 867 701 81 TRP HD1 H 6.891 0.003 1 868 701 81 TRP HE1 H 9.844 0.008 1 869 701 81 TRP HE3 H 7.335 0.002 1 870 701 81 TRP HZ2 H 7.263 0.002 1 871 701 81 TRP HZ3 H 6.878 0.003 1 872 701 81 TRP HH2 H 7.056 0.004 1 873 701 81 TRP C C 173.178 . 1 874 701 81 TRP CA C 56.515 0.106 1 875 701 81 TRP CB C 30.987 0.087 1 876 701 81 TRP CD1 C 127.753 0.055 1 877 701 81 TRP CE3 C 121.344 0.073 1 878 701 81 TRP CZ2 C 113.890 0.033 1 879 701 81 TRP CZ3 C 121.461 0.06 1 880 701 81 TRP CH2 C 123.923 0.081 1 881 701 81 TRP N N 117.011 0.048 1 882 701 81 TRP NE1 N 128.872 0.052 1 883 702 82 ALA H H 8.515 0.004 1 884 702 82 ALA HA H 4.127 0.008 1 885 702 82 ALA HB H 0.767 0.004 1 886 702 82 ALA C C 178.108 . 1 887 702 82 ALA CA C 50.759 0.051 1 888 702 82 ALA CB C 20.762 0.046 1 889 702 82 ALA N N 123.359 0.042 1 890 703 83 GLN H H 8.228 0.003 1 891 703 83 GLN HA H 4.207 0.01 1 892 703 83 GLN HB2 H 2.086 0.006 2 893 703 83 GLN HB3 H 1.949 0.009 2 894 703 83 GLN HG2 H 2.248 0.004 1 895 703 83 GLN HG3 H 2.248 0.004 1 896 703 83 GLN HE21 H 6.862 0.004 1 897 703 83 GLN HE22 H 7.280 0.007 1 898 703 83 GLN C C 175.313 . 1 899 703 83 GLN CA C 55.586 0.054 1 900 703 83 GLN CB C 28.862 0.058 1 901 703 83 GLN CG C 33.754 0.068 1 902 703 83 GLN CD C 180.292 0.008 1 903 703 83 GLN N N 120.473 0.026 1 904 703 83 GLN NE2 N 112.499 0.046 1 905 704 84 LEU H H 8.101 0.003 1 906 704 84 LEU HA H 4.182 0.01 1 907 704 84 LEU HB2 H 1.628 0.004 2 908 704 84 LEU HB3 H 1.570 0.007 2 909 704 84 LEU HG H 1.624 0.007 1 910 704 84 LEU HD1 H 0.891 0.002 2 911 704 84 LEU HD2 H 0.954 0.002 2 912 704 84 LEU C C 176.523 . 1 913 704 84 LEU CA C 56.362 0.051 1 914 704 84 LEU CB C 42.304 0.041 1 915 704 84 LEU CG C 26.958 0.037 1 916 704 84 LEU CD1 C 24.399 0.028 2 917 704 84 LEU CD2 C 24.562 0.062 2 918 704 84 LEU N N 122.461 0.037 1 919 705 85 SER H H 8.083 0.002 1 920 705 85 SER HA H 4.681 0.014 1 921 705 85 SER HB2 H 4.082 0.002 2 922 705 85 SER HB3 H 3.938 0.003 2 923 705 85 SER C C 173.429 . 1 924 705 85 SER CA C 57.750 0.033 1 925 705 85 SER CB C 64.828 0.074 1 926 705 85 SER N N 118.616 0.031 1 927 706 86 SER H H 8.751 0.002 1 928 706 86 SER HA H 5.001 0.004 1 929 706 86 SER HB2 H 3.841 0.008 2 930 706 86 SER HB3 H 3.669 0.001 2 931 706 86 SER C C 170.400 . 1 932 706 86 SER CA C 55.635 0.023 1 933 706 86 SER CB C 64.640 0.03 1 934 706 86 SER N N 117.648 0.034 1 935 707 87 PRO HA H 3.157 0.005 1 936 707 87 PRO HB2 H 1.747 0.007 2 937 707 87 PRO HB3 H 1.980 0.001 2 938 707 87 PRO HG2 H 1.839 0.003 2 939 707 87 PRO HG3 H 2.016 0.004 2 940 707 87 PRO HD2 H 3.700 0.005 1 941 707 87 PRO HD3 H 3.700 0.005 1 942 707 87 PRO CA C 61.166 0.039 1 943 707 87 PRO CB C 30.634 0.061 1 944 707 87 PRO CG C 26.418 0.081 1 945 707 87 PRO CD C 50.502 0.08 1 946 708 88 PRO HA H 4.115 0.006 1 947 708 88 PRO HB2 H 2.070 0.003 2 948 708 88 PRO HB3 H 1.281 0.003 2 949 708 88 PRO HG2 H 1.716 0.005 2 950 708 88 PRO HG3 H 1.747 0.002 2 951 708 88 PRO HD2 H 3.441 0.005 1 952 708 88 PRO HD3 H 3.441 0.005 1 953 708 88 PRO C C 173.878 . 1 954 708 88 PRO CA C 61.465 0.07 1 955 708 88 PRO CB C 34.869 0.06 1 956 708 88 PRO CG C 24.842 0.034 1 957 708 88 PRO CD C 50.726 0.07 1 958 709 89 TYR H H 8.233 0.002 1 959 709 89 TYR HA H 4.887 0.013 1 960 709 89 TYR HB2 H 2.885 0.012 2 961 709 89 TYR HB3 H 2.718 0.007 2 962 709 89 TYR HD1 H 7.293 0.004 3 963 709 89 TYR HD2 H 7.293 0.004 3 964 709 89 TYR HE1 H 6.681 0.006 3 965 709 89 TYR HE2 H 6.681 0.006 3 966 709 89 TYR C C 174.106 . 1 967 709 89 TYR CA C 56.245 0.018 1 968 709 89 TYR CB C 40.134 0.081 1 969 709 89 TYR CD1 C 133.478 0.041 3 970 709 89 TYR CD2 C 133.478 0.041 3 971 709 89 TYR CE1 C 117.895 0.047 3 972 709 89 TYR CE2 C 117.895 0.047 3 973 709 89 TYR N N 120.591 0.014 1 974 710 90 TYR H H 9.176 0.003 1 975 710 90 TYR HA H 4.747 0.014 1 976 710 90 TYR HB2 H 3.194 0.006 2 977 710 90 TYR HB3 H 2.678 0.006 2 978 710 90 TYR HD1 H 7.199 0.004 3 979 710 90 TYR HD2 H 7.199 0.004 3 980 710 90 TYR HE1 H 6.662 0.002 3 981 710 90 TYR HE2 H 6.662 0.002 3 982 710 90 TYR C C 175.754 . 1 983 710 90 TYR CA C 56.819 0.038 1 984 710 90 TYR CB C 40.754 0.11 1 985 710 90 TYR CD1 C 133.373 0.041 3 986 710 90 TYR CD2 C 133.373 0.041 3 987 710 90 TYR CE1 C 117.655 0.048 3 988 710 90 TYR CE2 C 117.655 0.048 3 989 710 90 TYR N N 122.895 0.027 1 990 711 91 TYR H H 8.547 0.004 1 991 711 91 TYR HA H 3.947 0.003 1 992 711 91 TYR HB2 H 2.927 0.013 2 993 711 91 TYR HB3 H 2.924 0.016 2 994 711 91 TYR HD1 H 6.894 0.007 3 995 711 91 TYR HD2 H 6.894 0.007 3 996 711 91 TYR HE1 H 6.378 0.007 3 997 711 91 TYR HE2 H 6.378 0.007 3 998 711 91 TYR C C 177.378 . 1 999 711 91 TYR CA C 59.075 0.06 1 1000 711 91 TYR CB C 37.833 0.096 1 1001 711 91 TYR CD1 C 132.260 0.065 3 1002 711 91 TYR CD2 C 132.260 0.065 3 1003 711 91 TYR CE1 C 117.777 0.081 3 1004 711 91 TYR CE2 C 117.777 0.081 3 1005 711 91 TYR N N 119.887 0.026 1 1006 712 92 GLY H H 9.256 0.005 1 1007 712 92 GLY HA2 H 4.387 0.013 2 1008 712 92 GLY HA3 H 3.202 0.009 2 1009 712 92 GLY C C 174.742 . 1 1010 712 92 GLY CA C 44.885 0.084 1 1011 712 92 GLY N N 116.367 0.012 1 1012 713 93 ASP H H 8.563 0.003 1 1013 713 93 ASP HA H 4.825 0.001 1 1014 713 93 ASP HB2 H 2.930 0.005 2 1015 713 93 ASP HB3 H 3.192 0.007 2 1016 713 93 ASP C C 175.650 . 1 1017 713 93 ASP CA C 55.853 0.029 1 1018 713 93 ASP CB C 41.248 0.069 1 1019 713 93 ASP N N 123.453 0.031 1 1020 714 94 SER H H 8.544 0.004 1 1021 714 94 SER HA H 6.069 0.005 1 1022 714 94 SER HB2 H 3.768 0.003 2 1023 714 94 SER HB3 H 3.725 0.014 2 1024 714 94 SER C C 173.562 . 1 1025 714 94 SER CA C 56.823 0.076 1 1026 714 94 SER CB C 67.309 0.064 1 1027 714 94 SER N N 113.541 0.013 1 1028 715 95 VAL H H 8.551 0.003 1 1029 715 95 VAL HA H 4.139 0.007 1 1030 715 95 VAL HB H 1.236 0.008 1 1031 715 95 VAL HG1 H 0.406 0.003 2 1032 715 95 VAL HG2 H 0.296 0.008 2 1033 715 95 VAL C C 173.714 . 1 1034 715 95 VAL CA C 61.404 0.014 1 1035 715 95 VAL CB C 35.466 0.098 1 1036 715 95 VAL CG1 C 21.358 0.045 2 1037 715 95 VAL CG2 C 21.255 0.073 2 1038 715 95 VAL N N 122.780 0.027 1 1039 716 96 GLU H H 8.164 0.006 1 1040 716 96 GLU HA H 4.749 0.008 1 1041 716 96 GLU HB2 H 1.737 0.003 2 1042 716 96 GLU HB3 H 1.737 0.003 2 1043 716 96 GLU HG2 H 2.108 0.0 2 1044 716 96 GLU HG3 H 2.054 0.001 2 1045 716 96 GLU C C 174.882 . 1 1046 716 96 GLU CA C 55.136 0.026 1 1047 716 96 GLU CB C 32.431 0.053 1 1048 716 96 GLU CG C 37.078 0.107 1 1049 716 96 GLU N N 124.248 0.02 1 1050 717 97 PHE H H 8.215 0.003 1 1051 717 97 PHE HA H 4.915 0.006 1 1052 717 97 PHE HB2 H 2.547 0.011 2 1053 717 97 PHE HB3 H 2.463 0.006 2 1054 717 97 PHE HD1 H 6.694 0.003 3 1055 717 97 PHE HD2 H 6.694 0.003 3 1056 717 97 PHE HE1 H 6.941 0.005 3 1057 717 97 PHE HE2 H 6.941 0.005 3 1058 717 97 PHE C C 174.648 . 1 1059 717 97 PHE CA C 57.108 0.028 1 1060 717 97 PHE CB C 43.455 0.055 1 1061 717 97 PHE CD1 C 129.257 0.086 3 1062 717 97 PHE CD2 C 129.257 0.086 3 1063 717 97 PHE CE1 C 131.217 0.092 3 1064 717 97 PHE CE2 C 131.217 0.092 3 1065 717 97 PHE N N 119.083 0.028 1 1066 718 98 ASN H H 8.404 0.003 1 1067 718 98 ASN HA H 4.532 0.003 1 1068 718 98 ASN HB2 H 1.861 0.005 2 1069 718 98 ASN HB3 H 0.974 0.003 2 1070 718 98 ASN C C 173.943 . 1 1071 718 98 ASN CA C 51.522 0.055 1 1072 718 98 ASN CB C 42.308 0.079 1 1073 718 98 ASN N N 116.349 0.017 1 1074 719 99 CYS H H 8.420 0.002 1 1075 719 99 CYS HA H 5.173 0.002 1 1076 719 99 CYS HB2 H 3.091 0.005 2 1077 719 99 CYS HB3 H 2.627 0.004 2 1078 719 99 CYS C C 175.240 . 1 1079 719 99 CYS CA C 53.711 0.068 1 1080 719 99 CYS CB C 40.035 0.073 1 1081 719 99 CYS N N 115.112 0.015 1 1082 720 100 SER H H 9.044 0.004 1 1083 720 100 SER HA H 4.617 0.001 1 1084 720 100 SER HB2 H 4.129 0.012 2 1085 720 100 SER HB3 H 3.804 0.002 2 1086 720 100 SER C C 172.820 . 1 1087 720 100 SER CA C 59.664 0.05 1 1088 720 100 SER CB C 64.117 0.038 1 1089 720 100 SER N N 118.907 0.029 1 1090 721 101 GLU H H 8.708 0.002 1 1091 721 101 GLU HA H 4.225 0.004 1 1092 721 101 GLU HB2 H 2.122 0.005 2 1093 721 101 GLU HB3 H 2.083 0.019 2 1094 721 101 GLU HG2 H 2.427 0.004 1 1095 721 101 GLU HG3 H 2.427 0.004 1 1096 721 101 GLU C C 177.386 . 1 1097 721 101 GLU CA C 58.798 0.032 1 1098 721 101 GLU CB C 29.796 0.071 1 1099 721 101 GLU CG C 36.249 0.086 1 1100 721 101 GLU N N 121.325 0.018 1 1101 722 102 SER H H 8.807 0.002 1 1102 722 102 SER HA H 3.973 0.008 1 1103 722 102 SER HB2 H 4.092 0.001 2 1104 722 102 SER HB3 H 3.831 0.004 2 1105 722 102 SER C C 172.626 . 1 1106 722 102 SER CA C 61.025 0.059 1 1107 722 102 SER CB C 63.162 0.03 1 1108 722 102 SER N N 115.902 0.034 1 1109 723 103 PHE H H 8.249 0.003 1 1110 723 103 PHE HA H 4.870 0.001 1 1111 723 103 PHE HB2 H 3.212 0.004 2 1112 723 103 PHE HB3 H 2.582 0.004 2 1113 723 103 PHE HD1 H 6.751 0.004 3 1114 723 103 PHE HD2 H 6.751 0.004 3 1115 723 103 PHE HE1 H 6.846 0.005 3 1116 723 103 PHE HE2 H 6.846 0.005 3 1117 723 103 PHE C C 174.357 . 1 1118 723 103 PHE CA C 57.165 0.04 1 1119 723 103 PHE CB C 41.694 0.06 1 1120 723 103 PHE CD1 C 131.702 0.036 3 1121 723 103 PHE CD2 C 131.702 0.036 3 1122 723 103 PHE CE1 C 130.541 0.056 3 1123 723 103 PHE CE2 C 130.541 0.056 3 1124 723 103 PHE N N 119.521 0.017 1 1125 724 104 THR H H 9.644 0.004 1 1126 724 104 THR HA H 4.598 0.003 1 1127 724 104 THR HB H 3.845 0.002 1 1128 724 104 THR HG2 H 1.092 0.002 1 1129 724 104 THR C C 172.218 . 1 1130 724 104 THR CA C 60.792 0.052 1 1131 724 104 THR CB C 71.074 0.085 1 1132 724 104 THR CG2 C 20.440 0.023 1 1133 724 104 THR N N 117.589 0.017 1 1134 725 105 MET H H 8.384 0.003 1 1135 725 105 MET HA H 5.017 0.002 1 1136 725 105 MET HB2 H 2.048 0.001 2 1137 725 105 MET HB3 H 1.987 0.002 2 1138 725 105 MET HG2 H 2.004 0.006 2 1139 725 105 MET HG3 H 2.289 0.004 2 1140 725 105 MET HE H 1.785 0.002 1 1141 725 105 MET C C 176.192 . 1 1142 725 105 MET CA C 56.297 0.04 1 1143 725 105 MET CB C 34.906 0.062 1 1144 725 105 MET CG C 32.525 0.051 1 1145 725 105 MET CE C 16.944 0.026 1 1146 725 105 MET N N 126.921 0.02 1 1147 726 106 ILE H H 9.364 0.003 1 1148 726 106 ILE HA H 4.334 0.003 1 1149 726 106 ILE HB H 1.817 0.006 1 1150 726 106 ILE HG12 H 1.427 0.002 2 1151 726 106 ILE HG13 H 1.194 0.013 2 1152 726 106 ILE HG2 H 0.849 0.003 1 1153 726 106 ILE HD1 H 0.752 0.002 1 1154 726 106 ILE C C 175.981 . 1 1155 726 106 ILE CA C 60.379 0.054 1 1156 726 106 ILE CB C 38.730 0.093 1 1157 726 106 ILE CG1 C 26.502 0.056 1 1158 726 106 ILE CG2 C 17.160 0.036 1 1159 726 106 ILE CD1 C 11.950 0.05 1 1160 726 106 ILE N N 129.338 0.027 1 1161 727 107 GLY H H 8.537 0.003 1 1162 727 107 GLY HA2 H 4.480 0.002 2 1163 727 107 GLY HA3 H 3.647 0.002 2 1164 727 107 GLY C C 172.618 . 1 1165 727 107 GLY CA C 43.024 0.068 1 1166 727 107 GLY N N 115.484 0.044 1 1167 728 108 HIS H H 7.983 0.001 1 1168 728 108 HIS HA H 4.504 0.004 1 1169 728 108 HIS HB2 H 3.216 0.004 2 1170 728 108 HIS HB3 H 3.082 0.003 2 1171 728 108 HIS HD2 H 7.277 0.005 1 1172 728 108 HIS C C 176.260 . 1 1173 728 108 HIS CA C 56.851 0.075 1 1174 728 108 HIS CB C 31.085 0.077 1 1175 728 108 HIS CD2 C 119.722 0.061 1 1176 728 108 HIS N N 118.982 0.021 1 1177 729 109 ARG H H 7.807 0.002 1 1178 729 109 ARG HA H 4.298 0.004 1 1179 729 109 ARG HB2 H 2.166 0.004 2 1180 729 109 ARG HB3 H 1.760 0.004 2 1181 729 109 ARG HG2 H 1.569 0.002 2 1182 729 109 ARG HG3 H 1.479 0.003 2 1183 729 109 ARG HD2 H 3.222 0.002 2 1184 729 109 ARG HD3 H 3.164 0.007 2 1185 729 109 ARG C C 174.085 . 1 1186 729 109 ARG CA C 57.788 0.075 1 1187 729 109 ARG CB C 30.912 0.091 1 1188 729 109 ARG CG C 26.758 0.051 1 1189 729 109 ARG CD C 43.670 0.056 1 1190 729 109 ARG N N 119.822 0.013 1 1191 730 110 SER H H 7.120 0.002 1 1192 730 110 SER HA H 5.751 0.002 1 1193 730 110 SER HB2 H 3.672 0.0 2 1194 730 110 SER HB3 H 3.609 0.013 2 1195 730 110 SER C C 174.367 . 1 1196 730 110 SER CA C 55.723 0.047 1 1197 730 110 SER CB C 66.375 0.067 1 1198 730 110 SER N N 111.652 0.016 1 1199 731 111 ILE H H 8.746 0.004 1 1200 731 111 ILE HA H 4.561 0.003 1 1201 731 111 ILE HB H 2.017 0.003 1 1202 731 111 ILE HG12 H 1.389 0.012 2 1203 731 111 ILE HG13 H 1.061 0.005 2 1204 731 111 ILE HG2 H 0.728 0.007 1 1205 731 111 ILE HD1 H 0.043 0.004 1 1206 731 111 ILE C C 174.713 . 1 1207 731 111 ILE CA C 59.692 0.062 1 1208 731 111 ILE CB C 40.489 0.035 1 1209 731 111 ILE CG1 C 25.400 0.062 1 1210 731 111 ILE CG2 C 18.005 0.029 1 1211 731 111 ILE CD1 C 13.430 0.047 1 1212 731 111 ILE N N 114.999 0.013 1 1213 732 112 THR H H 8.929 0.004 1 1214 732 112 THR HA H 5.421 0.003 1 1215 732 112 THR HB H 3.646 0.005 1 1216 732 112 THR HG2 H 1.021 0.004 1 1217 732 112 THR C C 172.837 . 1 1218 732 112 THR CA C 61.318 0.077 1 1219 732 112 THR CB C 71.584 0.041 1 1220 732 112 THR CG2 C 21.755 0.054 1 1221 732 112 THR N N 117.209 0.031 1 1222 733 113 CYS H H 8.559 0.003 1 1223 733 113 CYS HA H 3.871 0.004 1 1224 733 113 CYS HB2 H 2.714 0.008 2 1225 733 113 CYS HB3 H 1.420 0.004 2 1226 733 113 CYS C C 172.561 . 1 1227 733 113 CYS CA C 54.479 0.054 1 1228 733 113 CYS CB C 38.123 0.068 1 1229 733 113 CYS N N 126.472 0.029 1 1230 734 114 ILE H H 8.355 0.004 1 1231 734 114 ILE HA H 3.817 0.004 1 1232 734 114 ILE HB H 1.782 0.007 1 1233 734 114 ILE HG12 H 1.177 0.002 2 1234 734 114 ILE HG13 H 0.821 0.006 2 1235 734 114 ILE HG2 H 0.695 0.003 1 1236 734 114 ILE HD1 H 0.507 0.003 1 1237 734 114 ILE C C 175.238 . 1 1238 734 114 ILE CA C 59.248 0.072 1 1239 734 114 ILE CB C 38.444 0.067 1 1240 734 114 ILE CG1 C 25.966 0.035 1 1241 734 114 ILE CG2 C 17.247 0.058 1 1242 734 114 ILE CD1 C 11.109 0.058 1 1243 734 114 ILE N N 129.622 0.017 1 1244 735 115 HIS H H 7.225 0.007 1 1245 735 115 HIS HA H 4.054 0.004 1 1246 735 115 HIS HB2 H 3.311 0.001 2 1247 735 115 HIS HB3 H 3.104 0.006 2 1248 735 115 HIS HD2 H 7.071 0.007 1 1249 735 115 HIS HE1 H 7.870 . 1 1250 735 115 HIS C C 175.255 . 1 1251 735 115 HIS CA C 57.081 0.075 1 1252 735 115 HIS CB C 27.910 0.127 1 1253 735 115 HIS CD2 C 120.344 0.095 1 1254 735 115 HIS CE1 C 137.894 . 1 1255 735 115 HIS N N 124.151 0.032 1 1256 736 116 GLY H H 7.732 0.004 1 1257 736 116 GLY HA2 H 4.028 0.01 2 1258 736 116 GLY HA3 H 3.432 0.009 2 1259 736 116 GLY C C 173.416 . 1 1260 736 116 GLY CA C 46.008 0.076 1 1261 736 116 GLY N N 102.716 0.027 1 1262 737 117 VAL H H 7.383 0.002 1 1263 737 117 VAL HA H 4.200 0.006 1 1264 737 117 VAL HB H 1.994 0.004 1 1265 737 117 VAL HG1 H 0.980 0.001 2 1266 737 117 VAL HG2 H 0.850 0.002 2 1267 737 117 VAL C C 174.871 . 1 1268 737 117 VAL CA C 60.239 0.032 1 1269 737 117 VAL CB C 35.148 0.096 1 1270 737 117 VAL CG1 C 21.358 0.044 2 1271 737 117 VAL CG2 C 20.744 0.069 2 1272 737 117 VAL N N 121.162 0.026 1 1273 738 118 TRP H H 8.215 0.003 1 1274 738 118 TRP HA H 5.116 0.005 1 1275 738 118 TRP HB2 H 3.306 0.008 2 1276 738 118 TRP HB3 H 2.987 0.005 2 1277 738 118 TRP HD1 H 7.175 0.004 1 1278 738 118 TRP HE1 H 9.206 0.004 1 1279 738 118 TRP HE3 H 6.986 0.003 1 1280 738 118 TRP HZ2 H 6.671 0.002 1 1281 738 118 TRP HZ3 H 6.742 0.004 1 1282 738 118 TRP HH2 H 6.256 0.003 1 1283 738 118 TRP C C 178.644 . 1 1284 738 118 TRP CA C 56.831 0.06 1 1285 738 118 TRP CB C 31.080 0.064 1 1286 738 118 TRP CD1 C 126.549 0.085 1 1287 738 118 TRP CE3 C 119.981 0.097 1 1288 738 118 TRP CZ2 C 114.632 0.049 1 1289 738 118 TRP CZ3 C 121.964 0.05 1 1290 738 118 TRP CH2 C 123.194 0.077 1 1291 738 118 TRP N N 126.911 0.017 1 1292 738 118 TRP NE1 N 127.727 0.034 1 1293 739 119 THR H H 8.477 0.002 1 1294 739 119 THR HA H 4.319 0.009 1 1295 739 119 THR HB H 4.770 0.003 1 1296 739 119 THR HG2 H 1.470 0.009 1 1297 739 119 THR C C 172.797 . 1 1298 739 119 THR CA C 62.847 0.042 1 1299 739 119 THR CB C 69.900 0.053 1 1300 739 119 THR CG2 C 22.536 0.047 1 1301 739 119 THR N N 112.442 0.025 1 1302 740 120 GLN H H 7.887 0.002 1 1303 740 120 GLN HA H 3.996 0.003 1 1304 740 120 GLN HB2 H 2.096 0.004 2 1305 740 120 GLN HB3 H 1.954 0.003 2 1306 740 120 GLN HG2 H 2.490 0.004 2 1307 740 120 GLN HG3 H 2.393 0.004 2 1308 740 120 GLN HE21 H 6.867 0.007 1 1309 740 120 GLN HE22 H 7.753 0.002 1 1310 740 120 GLN C C 176.499 . 1 1311 740 120 GLN CA C 56.979 0.031 1 1312 740 120 GLN CB C 29.898 0.055 1 1313 740 120 GLN CG C 33.264 0.056 1 1314 740 120 GLN CD C 180.860 0.013 1 1315 740 120 GLN N N 114.731 0.015 1 1316 740 120 GLN NE2 N 113.496 0.019 1 1317 741 121 LEU H H 8.378 0.003 1 1318 741 121 LEU HA H 3.906 0.003 1 1319 741 121 LEU HB2 H 1.514 0.007 2 1320 741 121 LEU HB3 H 1.396 0.004 2 1321 741 121 LEU HG H 1.474 0.006 1 1322 741 121 LEU HD1 H 0.561 0.003 2 1323 741 121 LEU HD2 H 0.290 0.002 2 1324 741 121 LEU C C 175.745 . 1 1325 741 121 LEU CA C 54.400 0.056 1 1326 741 121 LEU CB C 42.863 0.071 1 1327 741 121 LEU CG C 27.711 0.007 1 1328 741 121 LEU CD1 C 25.611 0.045 2 1329 741 121 LEU CD2 C 25.536 0.04 2 1330 741 121 LEU N N 128.563 0.023 1 1331 742 122 PRO HA H 4.618 0.003 1 1332 742 122 PRO HB2 H 1.553 0.005 2 1333 742 122 PRO HB3 H 2.132 0.006 2 1334 742 122 PRO HG2 H 1.165 0.002 2 1335 742 122 PRO HG3 H 1.831 0.011 2 1336 742 122 PRO HD2 H 3.259 0.004 2 1337 742 122 PRO HD3 H 2.818 0.008 2 1338 742 122 PRO C C 173.090 . 1 1339 742 122 PRO CA C 62.386 0.03 1 1340 742 122 PRO CB C 32.671 0.078 1 1341 742 122 PRO CG C 26.241 0.106 1 1342 742 122 PRO CD C 48.728 0.056 1 1343 743 123 GLN H H 8.194 0.004 1 1344 743 123 GLN HA H 4.497 0.004 1 1345 743 123 GLN HB2 H 1.901 0.007 2 1346 743 123 GLN HB3 H 1.757 0.004 2 1347 743 123 GLN HG2 H 2.220 0.011 2 1348 743 123 GLN HG3 H 2.213 0.011 2 1349 743 123 GLN C C 174.634 . 1 1350 743 123 GLN CA C 54.523 0.02 1 1351 743 123 GLN CB C 33.213 0.042 1 1352 743 123 GLN CG C 33.726 0.079 1 1353 743 123 GLN N N 112.895 0.016 1 1354 744 124 CYS H H 9.066 0.003 1 1355 744 124 CYS HA H 5.372 0.005 1 1356 744 124 CYS HB2 H 2.921 0.006 2 1357 744 124 CYS HB3 H 2.625 0.01 2 1358 744 124 CYS C C 174.191 . 1 1359 744 124 CYS CA C 53.982 0.109 1 1360 744 124 CYS CB C 41.438 0.064 1 1361 744 124 CYS N N 122.305 0.023 1 1362 745 125 VAL H H 9.362 0.002 1 1363 745 125 VAL HA H 4.717 0.001 1 1364 745 125 VAL HB H 2.101 0.003 1 1365 745 125 VAL HG1 H 0.859 0.003 2 1366 745 125 VAL HG2 H 0.906 0.012 2 1367 745 125 VAL C C 175.055 . 1 1368 745 125 VAL CA C 60.080 0.052 1 1369 745 125 VAL CB C 35.081 0.085 1 1370 745 125 VAL CG1 C 20.064 0.111 2 1371 745 125 VAL CG2 C 21.409 0.094 2 1372 745 125 VAL N N 120.528 0.028 1 1373 746 126 ALA H H 8.741 0.002 1 1374 746 126 ALA HA H 3.839 0.002 1 1375 746 126 ALA HB H 1.062 0.003 1 1376 746 126 ALA C C 177.075 . 1 1377 746 126 ALA CA C 52.721 0.061 1 1378 746 126 ALA CB C 18.406 0.077 1 1379 746 126 ALA N N 128.652 0.02 1 1380 747 127 ILE H H 7.446 0.002 1 1381 747 127 ILE HA H 3.865 0.002 1 1382 747 127 ILE HB H 1.598 0.003 1 1383 747 127 ILE HG12 H 1.281 0.0 2 1384 747 127 ILE HG13 H 1.230 0.001 2 1385 747 127 ILE HG2 H 0.923 0.007 1 1386 747 127 ILE HD1 H 0.743 0.003 1 1387 747 127 ILE CA C 63.523 0.021 1 1388 747 127 ILE CB C 39.170 0.041 1 1389 747 127 ILE CG1 C 27.106 0.002 1 1390 747 127 ILE CG2 C 17.849 0.057 1 1391 747 127 ILE CD1 C 13.956 0.074 1 1392 747 127 ILE N N 125.930 0.026 1 stop_ save_