data_16439 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Combined high- and low-resolution techniques reveal compact structure in central portion of factor H despite long inter-modular linkers ; _BMRB_accession_number 16439 _BMRB_flat_file_name bmr16439.str _Entry_type original _Submission_date 2009-08-04 _Accession_date 2009-08-04 _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 Schmidt Christoph Q. . 2 Herbert Andrew P. . 3 Guariento Mara . . 4 Mertens Haydyn D. . 5 Soares Dinesh C. . 6 Uhrin Dusan . . 7 Rowe Arthur J. . 8 Svergun Dmitri I. . 9 Barlow Paul N. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 640 "13C chemical shifts" 508 "15N chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-28 update BMRB 'edit entity/assembly name' 2010-01-20 update BMRB 'complete entry citation' 2009-11-19 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The central portion of factor H (modules 10-15) is compact and contains a structurally deviant CCP module.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19835885 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schmidt Christoph Q. . 2 Herbert Andrew P. . 3 Mertens Haydyn D.T. . 4 Guariento Mara . . 5 Soares Dinesh C. . 6 Uhrin Dusan . . 7 Rowe Arthur J. . 8 Svergun Dmitri I. . 9 Barlow Paul N. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 395 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 105 _Page_last 122 _Year 2010 _Details . loop_ _Keyword AMD Complement 'Factor H' HUS NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'factor H (modules 10-15)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'factor H (modules 10-15)' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'factor H (modules 10-15)' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'two domains of the alternative complement pathway regulator Factor H' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; EAEAAGTCGDIPELEHGWAQ LSSPPYYYGDSVEFNCSESF TMIGHRSITCIHGVWTQLPQ CVAIDKLKKCKSSNLIILEE HLKNKKEFDHNSNIRYRCRG KEGWIHTVCINGRWDPEVNC S ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 684 GLU 2 685 ALA 3 686 GLU 4 687 ALA 5 688 ALA 6 689 GLY 7 690 THR 8 691 CYS 9 692 GLY 10 693 ASP 11 694 ILE 12 695 PRO 13 696 GLU 14 697 LEU 15 698 GLU 16 699 HIS 17 700 GLY 18 701 TRP 19 702 ALA 20 703 GLN 21 704 LEU 22 705 SER 23 706 SER 24 707 PRO 25 708 PRO 26 709 TYR 27 710 TYR 28 711 TYR 29 712 GLY 30 713 ASP 31 714 SER 32 715 VAL 33 716 GLU 34 717 PHE 35 718 ASN 36 719 CYS 37 720 SER 38 721 GLU 39 722 SER 40 723 PHE 41 724 THR 42 725 MET 43 726 ILE 44 727 GLY 45 728 HIS 46 729 ARG 47 730 SER 48 731 ILE 49 732 THR 50 733 CYS 51 734 ILE 52 735 HIS 53 736 GLY 54 737 VAL 55 738 TRP 56 739 THR 57 740 GLN 58 741 LEU 59 742 PRO 60 743 GLN 61 744 CYS 62 745 VAL 63 746 ALA 64 747 ILE 65 748 ASP 66 749 LYS 67 750 LEU 68 751 LYS 69 752 LYS 70 753 CYS 71 754 LYS 72 755 SER 73 756 SER 74 757 ASN 75 758 LEU 76 759 ILE 77 760 ILE 78 761 LEU 79 762 GLU 80 763 GLU 81 764 HIS 82 765 LEU 83 766 LYS 84 767 ASN 85 768 LYS 86 769 LYS 87 770 GLU 88 771 PHE 89 772 ASP 90 773 HIS 91 774 ASN 92 775 SER 93 776 ASN 94 777 ILE 95 778 ARG 96 779 TYR 97 780 ARG 98 781 CYS 99 782 ARG 100 783 GLY 101 784 LYS 102 785 GLU 103 786 GLY 104 787 TRP 105 788 ILE 106 789 HIS 107 790 THR 108 791 VAL 109 792 CYS 110 793 ILE 111 794 ASN 112 795 GLY 113 796 ARG 114 797 TRP 115 798 ASP 116 799 PRO 117 800 GLU 118 801 VAL 119 802 ASN 120 803 CYS 121 804 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2KMS "Combined High- And Low-Resolution Techniques Reveal Compact Structure In Central Portion Of Factor H Despite Long Inter-Modular" 95.04 115 100.00 100.00 5.12e-80 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity Human 9606 Eukaryota Metazoa Homo sapiens 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 $entity 'recombinant technology' . Pichia pastoris KM71H pPICZalphaB 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 'potassium phosphate' 20 mM 'natural abundance' $entity 0.62 mM '[U-100% 13C; U-100% 15N]' D2O 7 % 'natural abundance' H2O 93 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_AZARA _Saveframe_category software _Name AZARA _Version . loop_ _Vendor _Address _Electronic_address Boucher . . stop_ loop_ _Task processing stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_WhatIF _Saveframe_category software _Name WhatIF _Version . loop_ _Vendor _Address _Electronic_address Vriend . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_CBCANH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_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' 20 . mM pH 6.6 . pH pressure 1 . atm temperature 298 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 na indirect . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNCO' '3D HNCA' '3D C(CO)NH' '3D 1H-15N TOCSY' '3D 1H-13C NOESY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'factor H (modules 10-15)' _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 1 686 3 GLU H H 8.525 0.003 1 2 686 3 GLU HA H 4.164 0.008 1 3 686 3 GLU HB2 H 1.935 0.011 1 4 686 3 GLU HG2 H 2.234 0.003 1 5 686 3 GLU C C 175.758 0.001 1 6 686 3 GLU CA C 56.680 0.040 1 7 686 3 GLU CB C 30.190 0.037 1 8 686 3 GLU CG C 36.240 0.052 1 9 686 3 GLU N N 120.983 0.035 1 10 687 4 ALA H H 8.312 0.005 1 11 687 4 ALA HA H 4.218 0.011 1 12 687 4 ALA HB H 1.315 0.003 1 13 687 4 ALA C C 174.782 0.002 1 14 687 4 ALA CA C 52.307 0.052 1 15 687 4 ALA CB C 19.258 0.045 1 16 687 4 ALA N N 125.434 0.029 1 17 688 5 ALA H H 8.234 0.002 1 18 688 5 ALA HA H 4.221 0.007 1 19 688 5 ALA HB H 1.311 0.002 1 20 688 5 ALA C C 174.327 0.002 1 21 688 5 ALA CA C 52.305 0.044 1 22 688 5 ALA CB C 19.433 0.071 1 23 688 5 ALA N N 123.847 0.015 1 24 689 6 GLY H H 7.778 0.010 1 25 689 6 GLY HA2 H 3.309 0.004 2 26 689 6 GLY HA3 H 3.608 0.008 2 27 689 6 GLY C C 178.709 0.003 1 28 689 6 GLY CA C 45.233 0.041 1 29 689 6 GLY N N 107.415 0.013 1 30 690 7 THR H H 7.721 0.004 1 31 690 7 THR HA H 5.195 0.006 1 32 690 7 THR HB H 4.266 0.007 1 33 690 7 THR C C 176.214 0.003 1 34 690 7 THR CA C 59.421 0.065 1 35 690 7 THR CB C 72.722 0.079 1 36 690 7 THR N N 109.219 0.064 1 37 691 8 CYS H H 8.456 0.007 1 38 691 8 CYS HA H 4.486 0.014 1 39 691 8 CYS HB2 H 1.885 0.011 2 40 691 8 CYS HB3 H 2.408 0.013 2 41 691 8 CYS C C 177.743 0.020 1 42 691 8 CYS CA C 58.814 0.044 1 43 691 8 CYS CB C 43.791 0.066 1 44 691 8 CYS N N 116.727 0.028 1 45 692 9 GLY H H 8.438 0.005 1 46 692 9 GLY HA2 H 3.809 0.005 2 47 692 9 GLY HA3 H 4.375 0.013 2 48 692 9 GLY C C 179.140 0.003 1 49 692 9 GLY CA C 44.196 0.064 1 50 692 9 GLY N N 107.893 0.048 1 51 693 10 ASP H H 8.065 0.003 1 52 693 10 ASP HA H 4.542 0.003 1 53 693 10 ASP HB2 H 2.475 0.012 2 54 693 10 ASP HB3 H 2.637 0.005 2 55 693 10 ASP C C 175.439 0.005 1 56 693 10 ASP CA C 54.978 0.034 1 57 693 10 ASP CB C 41.383 0.049 1 58 693 10 ASP N N 117.384 0.031 1 59 694 11 ILE H H 8.151 0.004 1 60 694 11 ILE HA H 3.422 0.007 1 61 694 11 ILE HB H 1.355 0.005 1 62 694 11 ILE HD1 H 0.339 0.005 1 63 694 11 ILE HG12 H 1.188 0.006 1 64 694 11 ILE HG2 H 0.370 0.003 1 65 694 11 ILE C C 177.576 0.000 1 66 694 11 ILE CA C 59.256 0.058 1 67 694 11 ILE CB C 38.209 0.056 1 68 694 11 ILE CD1 C 14.074 0.042 1 69 694 11 ILE CG1 C 27.129 0.055 1 70 694 11 ILE CG2 C 17.735 0.041 1 71 694 11 ILE N N 120.949 0.037 1 72 695 12 PRO HA H 4.320 0.007 1 73 695 12 PRO HB2 H 1.693 0.006 2 74 695 12 PRO HB3 H 2.189 0.004 2 75 695 12 PRO HD2 H 2.674 0.005 2 76 695 12 PRO HD3 H 3.197 0.004 2 77 695 12 PRO HG2 H 1.693 0.006 2 78 695 12 PRO HG3 H 1.843 0.008 2 79 695 12 PRO C C 177.178 0.000 1 80 695 12 PRO CA C 62.146 0.076 1 81 695 12 PRO CB C 32.333 0.054 1 82 695 12 PRO CD C 50.459 0.039 1 83 695 12 PRO CG C 27.201 0.059 1 84 696 13 GLU H H 7.888 0.005 1 85 696 13 GLU HA H 4.077 0.006 1 86 696 13 GLU HB2 H 1.789 0.004 1 87 696 13 GLU HG2 H 2.058 0.012 2 88 696 13 GLU HG3 H 2.190 0.006 2 89 696 13 GLU C C 177.000 0.034 1 90 696 13 GLU CA C 56.105 0.071 1 91 696 13 GLU CB C 30.861 0.029 1 92 696 13 GLU CG C 36.337 0.066 1 93 696 13 GLU N N 117.831 0.042 1 94 697 14 LEU H H 8.533 0.007 1 95 697 14 LEU HA H 4.221 0.009 1 96 697 14 LEU HB2 H 0.575 0.006 2 97 697 14 LEU HB3 H 1.456 0.008 2 98 697 14 LEU HD1 H 0.372 0.007 2 99 697 14 LEU HD2 H 0.459 0.005 2 100 697 14 LEU HG H 0.938 0.006 1 101 697 14 LEU C C 176.533 0.017 1 102 697 14 LEU CA C 52.551 0.043 1 103 697 14 LEU CB C 43.895 0.085 1 104 697 14 LEU CD1 C 28.226 0.068 2 105 697 14 LEU CD2 C 24.566 0.056 2 106 697 14 LEU CG C 26.775 0.061 1 107 697 14 LEU N N 126.781 0.040 1 108 698 15 GLU H H 8.618 0.006 1 109 698 15 GLU HA H 3.729 0.007 1 110 698 15 GLU HB2 H 1.480 0.009 2 111 698 15 GLU HB3 H 1.667 0.004 2 112 698 15 GLU HG2 H 1.365 0.004 2 113 698 15 GLU HG3 H 1.833 0.006 2 114 698 15 GLU C C 174.871 0.005 1 115 698 15 GLU CA C 57.800 0.059 1 116 698 15 GLU CB C 29.096 0.065 1 117 698 15 GLU CG C 35.809 0.059 1 118 698 15 GLU N N 130.290 0.044 1 119 699 16 HIS H H 8.716 0.007 1 120 699 16 HIS HA H 3.890 0.007 1 121 699 16 HIS HB2 H 1.489 0.010 2 122 699 16 HIS HB3 H 2.698 0.008 2 123 699 16 HIS HD2 H 6.892 0.004 1 124 699 16 HIS C C 179.064 0.011 1 125 699 16 HIS CA C 56.236 0.050 1 126 699 16 HIS CB C 25.765 0.075 1 127 699 16 HIS CD2 C 120.871 0.064 1 128 699 16 HIS N N 117.242 0.058 1 129 700 17 GLY H H 7.688 0.007 1 130 700 17 GLY HA2 H 3.961 0.006 2 131 700 17 GLY HA3 H 4.543 0.004 2 132 700 17 GLY C C 180.086 0.001 1 133 700 17 GLY CA C 46.118 0.085 1 134 700 17 GLY N N 105.264 0.050 1 135 701 18 TRP H H 8.663 0.007 1 136 701 18 TRP HA H 5.042 0.012 1 137 701 18 TRP HB2 H 3.167 0.010 2 138 701 18 TRP HB3 H 3.378 0.010 2 139 701 18 TRP HD1 H 6.868 0.006 1 140 701 18 TRP HE1 H 9.850 0.002 1 141 701 18 TRP HE3 H 7.316 0.002 1 142 701 18 TRP HH2 H 7.046 0.004 1 143 701 18 TRP HZ2 H 7.258 0.004 1 144 701 18 TRP C C 178.690 0.002 1 145 701 18 TRP CA C 56.426 0.032 1 146 701 18 TRP CB C 30.725 0.045 1 147 701 18 TRP CD1 C 127.763 0.086 1 148 701 18 TRP CE3 C 121.278 0.067 1 149 701 18 TRP CH2 C 124.040 0.055 1 150 701 18 TRP CZ2 C 113.885 0.072 1 151 701 18 TRP N N 116.816 0.040 1 152 701 18 TRP NE1 N 128.809 0.027 1 153 702 19 ALA H H 8.588 0.008 1 154 702 19 ALA HA H 4.049 0.007 1 155 702 19 ALA HB H 0.783 0.011 1 156 702 19 ALA C C 173.806 0.006 1 157 702 19 ALA CA C 50.751 0.051 1 158 702 19 ALA CB C 20.075 0.048 1 159 702 19 ALA N N 123.585 0.046 1 160 703 20 GLN H H 8.367 0.007 1 161 703 20 GLN HA H 4.190 0.008 1 162 703 20 GLN HB2 H 1.913 0.038 2 163 703 20 GLN HB3 H 2.042 0.014 2 164 703 20 GLN HE21 H 6.832 0.003 1 165 703 20 GLN HE22 H 7.445 0.004 1 166 703 20 GLN HG2 H 2.197 0.009 1 167 703 20 GLN C C 176.521 0.004 1 168 703 20 GLN CA C 55.705 0.092 1 169 703 20 GLN CB C 28.859 0.120 1 170 703 20 GLN CG C 33.663 0.062 1 171 703 20 GLN N N 121.293 0.045 1 172 703 20 GLN NE2 N 111.676 0.184 1 173 704 21 LEU H H 8.072 0.008 1 174 704 21 LEU HA H 4.179 0.005 1 175 704 21 LEU HB2 H 1.585 0.006 1 176 704 21 LEU HD1 H 0.870 0.002 2 177 704 21 LEU HD2 H 0.920 0.004 2 178 704 21 LEU HG H 1.580 0.007 1 179 704 21 LEU C C 175.649 0.014 1 180 704 21 LEU CA C 56.391 0.072 1 181 704 21 LEU CB C 42.334 0.044 1 182 704 21 LEU CD1 C 21.843 0.020 2 183 704 21 LEU CD2 C 24.312 0.018 2 184 704 21 LEU CG C 26.908 0.077 1 185 704 21 LEU N N 122.247 0.044 1 186 705 22 SER H H 8.102 0.005 1 187 705 22 SER HA H 4.678 0.003 1 188 705 22 SER HB2 H 3.905 0.011 2 189 705 22 SER HB3 H 4.066 0.008 2 190 705 22 SER C C 178.742 0.008 1 191 705 22 SER CA C 57.705 0.051 1 192 705 22 SER CB C 64.891 0.049 1 193 705 22 SER N N 118.752 0.044 1 194 706 23 SER H H 8.698 0.006 1 195 706 23 SER HA H 4.977 0.011 1 196 706 23 SER HB2 H 3.660 0.003 2 197 706 23 SER HB3 H 3.813 0.006 2 198 706 23 SER C C 181.583 0.000 1 199 706 23 SER CA C 55.657 0.080 1 200 706 23 SER CB C 64.371 0.052 1 201 706 23 SER N N 117.464 0.031 1 202 707 24 PRO HA H 3.121 0.007 1 203 707 24 PRO HB2 H 1.684 0.004 2 204 707 24 PRO HB3 H 1.927 0.008 2 205 707 24 PRO HD2 H 3.673 0.009 1 206 707 24 PRO HG2 H 1.814 0.011 2 207 707 24 PRO HG3 H 1.987 0.011 2 208 707 24 PRO CA C 61.081 0.080 1 209 707 24 PRO CB C 30.551 0.052 1 210 707 24 PRO CD C 50.482 0.046 1 211 707 24 PRO CG C 26.350 0.080 1 212 708 25 PRO HA H 4.016 0.005 1 213 708 25 PRO HB2 H 1.174 0.008 2 214 708 25 PRO HB3 H 2.019 0.008 2 215 708 25 PRO HD2 H 3.400 0.009 1 216 708 25 PRO HG2 H 1.676 0.007 1 217 708 25 PRO C C 178.136 0.001 1 218 708 25 PRO CA C 61.301 0.058 1 219 708 25 PRO CB C 34.742 0.053 1 220 708 25 PRO CD C 50.726 0.079 1 221 708 25 PRO CG C 24.755 0.043 1 222 709 26 TYR H H 8.330 0.005 1 223 709 26 TYR HA H 4.921 0.005 1 224 709 26 TYR HB2 H 2.813 0.012 2 225 709 26 TYR HB3 H 2.935 0.008 2 226 709 26 TYR HD1 H 7.309 0.006 3 227 709 26 TYR HD2 H 7.309 0.006 3 228 709 26 TYR HE1 H 6.688 0.004 3 229 709 26 TYR HE2 H 6.688 0.004 3 230 709 26 TYR C C 177.649 0.011 1 231 709 26 TYR CA C 56.068 0.073 1 232 709 26 TYR CB C 39.603 0.061 1 233 709 26 TYR CD1 C 133.516 0.056 3 234 709 26 TYR CD2 C 133.516 0.056 3 235 709 26 TYR CE1 C 118.000 0.086 3 236 709 26 TYR CE2 C 118.000 0.086 3 237 709 26 TYR N N 121.120 0.034 1 238 710 27 TYR H H 8.829 0.007 1 239 710 27 TYR HA H 4.816 0.013 1 240 710 27 TYR HB2 H 2.690 0.009 2 241 710 27 TYR HB3 H 3.132 0.008 2 242 710 27 TYR HD1 H 7.183 0.006 3 243 710 27 TYR HD2 H 7.183 0.006 3 244 710 27 TYR HE1 H 6.645 0.004 3 245 710 27 TYR HE2 H 6.645 0.004 3 246 710 27 TYR C C 175.840 0.010 1 247 710 27 TYR CA C 57.132 0.061 1 248 710 27 TYR CB C 39.949 0.074 1 249 710 27 TYR CD1 C 133.501 0.071 3 250 710 27 TYR CD2 C 133.501 0.071 3 251 710 27 TYR CE1 C 117.587 0.085 3 252 710 27 TYR CE2 C 117.587 0.085 3 253 710 27 TYR N N 122.925 0.029 1 254 711 28 TYR H H 8.003 0.015 1 255 711 28 TYR HA H 4.125 0.006 1 256 711 28 TYR HB2 H 3.038 0.021 2 257 711 28 TYR HB3 H 3.154 0.019 2 258 711 28 TYR HD1 H 6.951 0.007 3 259 711 28 TYR HD2 H 6.951 0.007 3 260 711 28 TYR HE1 H 6.534 0.004 3 261 711 28 TYR HE2 H 6.534 0.004 3 262 711 28 TYR C C 174.301 0.003 1 263 711 28 TYR CA C 57.387 0.069 1 264 711 28 TYR CB C 35.812 0.058 1 265 711 28 TYR CD1 C 131.743 0.117 3 266 711 28 TYR CD2 C 131.743 0.117 3 267 711 28 TYR CE1 C 117.733 0.075 3 268 711 28 TYR CE2 C 117.733 0.075 3 269 711 28 TYR N N 118.878 0.072 1 270 712 29 GLY H H 9.658 0.011 1 271 712 29 GLY HA2 H 3.370 0.009 2 272 712 29 GLY HA3 H 4.405 0.008 2 273 712 29 GLY C C 177.605 0.006 1 274 712 29 GLY CA C 44.910 0.066 1 275 712 29 GLY N N 114.570 0.073 1 276 713 30 ASP H H 8.510 0.003 1 277 713 30 ASP HA H 4.802 0.007 1 278 713 30 ASP HB2 H 2.969 0.012 2 279 713 30 ASP HB3 H 3.198 0.010 2 280 713 30 ASP C C 176.489 0.002 1 281 713 30 ASP CA C 55.645 0.054 1 282 713 30 ASP CB C 41.366 0.075 1 283 713 30 ASP N N 123.262 0.041 1 284 714 31 SER H H 8.588 0.005 1 285 714 31 SER HA H 6.074 0.005 1 286 714 31 SER HB2 H 3.727 0.015 2 287 714 31 SER HB3 H 3.787 0.012 2 288 714 31 SER C C 178.498 0.004 1 289 714 31 SER CA C 57.009 0.035 1 290 714 31 SER CB C 67.283 0.060 1 291 714 31 SER N N 113.260 0.051 1 292 715 32 VAL H H 8.597 0.005 1 293 715 32 VAL HA H 4.130 0.007 1 294 715 32 VAL HB H 1.237 0.007 1 295 715 32 VAL HG1 H 0.293 0.003 2 296 715 32 VAL HG2 H 0.426 0.007 2 297 715 32 VAL CA C 61.422 0.053 1 298 715 32 VAL CB C 35.560 0.076 1 299 715 32 VAL CG1 C 21.170 0.062 2 300 715 32 VAL CG2 C 21.380 0.082 2 301 715 32 VAL N N 122.805 0.045 1 302 716 33 GLU H H 8.210 0.009 1 303 716 33 GLU HA H 4.756 0.007 1 304 716 33 GLU HB2 H 1.711 0.010 2 305 716 33 GLU HB3 H 1.712 0.005 2 306 716 33 GLU HG2 H 2.067 0.010 1 307 716 33 GLU C C 177.198 0.014 1 308 716 33 GLU CA C 55.182 0.049 1 309 716 33 GLU CB C 32.441 0.070 1 310 716 33 GLU CG C 36.957 0.064 1 311 716 33 GLU N N 124.351 0.056 1 312 717 34 PHE H H 8.208 0.004 1 313 717 34 PHE HA H 4.914 0.008 1 314 717 34 PHE HB2 H 2.526 0.014 1 315 717 34 PHE HD1 H 6.843 0.012 3 316 717 34 PHE HD2 H 6.843 0.012 3 317 717 34 PHE C C 177.411 0.016 1 318 717 34 PHE CA C 57.102 0.014 1 319 717 34 PHE CB C 43.469 0.082 1 320 717 34 PHE CD1 C 131.489 0.058 3 321 717 34 PHE CD2 C 131.489 0.058 3 322 717 34 PHE N N 118.844 0.044 1 323 718 35 ASN H H 8.420 0.003 1 324 718 35 ASN HA H 4.510 0.009 1 325 718 35 ASN HB2 H 0.995 0.014 2 326 718 35 ASN HB3 H 1.815 0.005 2 327 718 35 ASN HD21 H 6.819 0.002 1 328 718 35 ASN HD22 H 7.205 0.001 1 329 718 35 ASN C C 178.204 0.008 1 330 718 35 ASN CA C 51.487 0.073 1 331 718 35 ASN CB C 42.199 0.053 1 332 718 35 ASN N N 116.517 0.050 1 333 718 35 ASN ND2 N 112.423 0.055 1 334 719 36 CYS H H 8.362 0.003 1 335 719 36 CYS HA H 5.137 0.013 1 336 719 36 CYS HB2 H 2.598 0.007 2 337 719 36 CYS HB3 H 3.039 0.004 2 338 719 36 CYS C C 176.899 0.021 1 339 719 36 CYS CA C 53.612 0.078 1 340 719 36 CYS CB C 40.166 0.063 1 341 719 36 CYS N N 114.731 0.025 1 342 720 37 SER H H 8.978 0.004 1 343 720 37 SER HA H 4.593 0.004 1 344 720 37 SER HB2 H 3.774 0.006 2 345 720 37 SER HB3 H 4.106 0.004 2 346 720 37 SER C C 179.199 0.000 1 347 720 37 SER CA C 59.655 0.110 1 348 720 37 SER CB C 64.147 0.035 1 349 720 37 SER N N 118.685 0.049 1 350 721 38 GLU H H 8.717 0.009 1 351 721 38 GLU HA H 4.217 0.005 1 352 721 38 GLU HB2 H 2.063 0.009 2 353 721 38 GLU HB3 H 2.128 0.031 2 354 721 38 GLU HG2 H 2.401 0.016 1 355 721 38 GLU C C 174.450 0.002 1 356 721 38 GLU CA C 58.755 0.079 1 357 721 38 GLU CB C 29.816 0.051 1 358 721 38 GLU CG C 35.998 0.097 1 359 721 38 GLU N N 121.506 0.030 1 360 722 39 SER H H 8.888 0.006 1 361 722 39 SER HA H 4.765 0.000 1 362 722 39 SER HB2 H 3.823 0.004 2 363 722 39 SER HB3 H 4.014 0.007 2 364 722 39 SER C C 179.478 0.014 1 365 722 39 SER CA C 58.613 0.003 1 366 722 39 SER CB C 61.294 0.058 1 367 722 39 SER N N 116.345 0.039 1 368 723 40 PHE H H 8.350 0.006 1 369 723 40 PHE HA H 4.817 0.006 1 370 723 40 PHE HB2 H 2.437 0.003 2 371 723 40 PHE HB3 H 3.281 0.009 2 372 723 40 PHE HD1 H 6.743 0.009 3 373 723 40 PHE HD2 H 6.743 0.009 3 374 723 40 PHE HE1 H 6.797 0.012 3 375 723 40 PHE HE2 H 6.797 0.012 3 376 723 40 PHE C C 177.864 0.003 1 377 723 40 PHE CA C 56.996 0.055 1 378 723 40 PHE CB C 41.547 0.071 1 379 723 40 PHE CD1 C 131.681 0.054 3 380 723 40 PHE CD2 C 131.681 0.054 3 381 723 40 PHE CE1 C 130.495 0.060 3 382 723 40 PHE CE2 C 130.495 0.060 3 383 723 40 PHE N N 120.349 0.034 1 384 724 41 THR H H 9.369 0.005 1 385 724 41 THR HA H 4.602 0.009 1 386 724 41 THR HB H 3.722 0.005 1 387 724 41 THR HG2 H 1.030 0.006 1 388 724 41 THR C C 179.959 0.002 1 389 724 41 THR CA C 60.721 0.043 1 390 724 41 THR CB C 71.049 0.068 1 391 724 41 THR CG2 C 20.358 0.067 1 392 724 41 THR N N 117.771 0.024 1 393 725 42 MET H H 8.415 0.004 1 394 725 42 MET HA H 4.910 0.004 1 395 725 42 MET HB2 H 2.000 0.022 1 396 725 42 MET HE H 1.768 0.003 1 397 725 42 MET HG2 H 2.276 0.005 1 398 725 42 MET C C 176.080 0.002 1 399 725 42 MET CA C 56.438 0.034 1 400 725 42 MET CB C 34.721 0.064 1 401 725 42 MET CE C 16.900 0.036 1 402 725 42 MET CG C 32.329 0.075 1 403 725 42 MET N N 127.580 0.028 1 404 726 43 ILE H H 9.379 0.004 1 405 726 43 ILE HA H 4.319 0.008 1 406 726 43 ILE HB H 1.834 0.012 1 407 726 43 ILE HD1 H 0.623 0.006 1 408 726 43 ILE HG12 H 1.252 0.012 2 409 726 43 ILE HG13 H 1.306 0.007 2 410 726 43 ILE HG2 H 0.837 0.004 1 411 726 43 ILE C C 176.215 0.029 1 412 726 43 ILE CA C 60.132 0.039 1 413 726 43 ILE CB C 38.231 0.067 1 414 726 43 ILE CD1 C 11.972 0.080 1 415 726 43 ILE CG1 C 26.734 0.115 1 416 726 43 ILE CG2 C 17.260 0.087 1 417 726 43 ILE N N 129.786 0.042 1 418 727 44 GLY H H 8.653 0.005 1 419 727 44 GLY HA2 H 3.645 0.007 2 420 727 44 GLY HA3 H 4.488 0.007 2 421 727 44 GLY C C 179.532 0.001 1 422 727 44 GLY CA C 42.879 0.067 1 423 727 44 GLY N N 116.400 0.054 1 424 728 45 HIS H H 7.990 0.009 1 425 728 45 HIS HA H 4.488 0.004 1 426 728 45 HIS HB2 H 3.079 0.018 2 427 728 45 HIS HB3 H 3.196 0.005 2 428 728 45 HIS HD2 H 7.258 0.002 1 429 728 45 HIS C C 175.679 0.000 1 430 728 45 HIS CA C 57.016 0.038 1 431 728 45 HIS CB C 31.231 0.052 1 432 728 45 HIS CD2 C 119.630 0.040 1 433 728 45 HIS N N 119.036 0.083 1 434 729 46 ARG H H 7.791 0.008 1 435 729 46 ARG HA H 4.288 0.006 1 436 729 46 ARG HB2 H 1.754 0.006 2 437 729 46 ARG HB3 H 2.115 0.014 2 438 729 46 ARG HD2 H 3.172 0.012 1 439 729 46 ARG HG2 H 1.532 0.013 1 440 729 46 ARG C C 177.955 0.004 1 441 729 46 ARG CA C 57.854 0.052 1 442 729 46 ARG CB C 31.017 0.062 1 443 729 46 ARG CD C 43.733 0.049 1 444 729 46 ARG CG C 26.498 0.000 1 445 729 46 ARG N N 119.849 0.029 1 446 730 47 SER H H 7.127 0.003 1 447 730 47 SER HA H 5.746 0.005 1 448 730 47 SER HB2 H 3.623 0.006 1 449 730 47 SER C C 177.664 0.036 1 450 730 47 SER CA C 55.728 0.056 1 451 730 47 SER CB C 66.232 0.063 1 452 730 47 SER N N 111.750 0.056 1 453 731 48 ILE H H 8.785 0.009 1 454 731 48 ILE HA H 4.567 0.007 1 455 731 48 ILE HB H 2.016 0.007 1 456 731 48 ILE HD1 H 0.044 0.005 1 457 731 48 ILE HG12 H 1.394 0.005 1 458 731 48 ILE HG2 H 0.706 0.004 1 459 731 48 ILE C C 177.271 0.009 1 460 731 48 ILE CA C 59.690 0.059 1 461 731 48 ILE CB C 40.371 0.092 1 462 731 48 ILE CD1 C 13.383 0.071 1 463 731 48 ILE CG1 C 25.294 0.154 1 464 731 48 ILE CG2 C 17.903 0.038 1 465 731 48 ILE N N 114.914 0.037 1 466 732 49 THR H H 8.918 0.003 1 467 732 49 THR HA H 5.414 0.005 1 468 732 49 THR HB H 3.659 0.004 1 469 732 49 THR HG2 H 1.049 0.005 1 470 732 49 THR C C 179.130 0.004 1 471 732 49 THR CA C 61.354 0.047 1 472 732 49 THR CB C 71.822 0.069 1 473 732 49 THR CG2 C 21.563 0.066 1 474 732 49 THR N N 117.217 0.033 1 475 733 50 CYS H H 8.652 0.011 1 476 733 50 CYS HA H 3.904 0.005 1 477 733 50 CYS HB2 H 1.419 0.009 2 478 733 50 CYS HB3 H 2.782 0.008 2 479 733 50 CYS C C 179.133 0.000 1 480 733 50 CYS CA C 54.425 0.040 1 481 733 50 CYS CB C 38.481 0.064 1 482 733 50 CYS N N 126.275 0.051 1 483 734 51 ILE H H 8.449 0.008 1 484 734 51 ILE HA H 4.052 0.005 1 485 734 51 ILE HB H 1.765 0.007 1 486 734 51 ILE HD1 H 0.634 0.006 1 487 734 51 ILE HG12 H 0.902 0.007 1 488 734 51 ILE HG2 H 1.238 0.001 1 489 734 51 ILE C C 176.110 0.002 1 490 734 51 ILE CA C 59.350 0.042 1 491 734 51 ILE CB C 37.953 0.074 1 492 734 51 ILE CD1 C 16.859 0.051 1 493 734 51 ILE CG1 C 26.261 0.052 1 494 734 51 ILE N N 130.953 0.033 1 495 735 52 HIS H H 7.977 0.011 1 496 735 52 HIS HA H 3.030 0.011 1 497 735 52 HIS HB2 H 2.805 0.006 2 498 735 52 HIS HB3 H 3.232 0.006 2 499 735 52 HIS HD2 H 6.899 0.003 1 500 735 52 HIS C C 177.470 0.002 1 501 735 52 HIS CA C 57.026 0.061 1 502 735 52 HIS CB C 28.517 0.079 1 503 735 52 HIS CD2 C 119.848 0.096 1 504 735 52 HIS N N 124.228 0.064 1 505 736 53 GLY H H 6.011 0.032 1 506 736 53 GLY HA2 H 3.447 0.005 2 507 736 53 GLY HA3 H 4.200 0.007 2 508 736 53 GLY C C 178.626 0.005 1 509 736 53 GLY CA C 46.203 0.081 1 510 736 53 GLY N N 101.361 0.036 1 511 737 54 VAL H H 7.486 0.003 1 512 737 54 VAL HA H 4.204 0.010 1 513 737 54 VAL HB H 1.966 0.006 1 514 737 54 VAL HG1 H 0.825 0.015 2 515 737 54 VAL HG2 H 0.951 0.007 2 516 737 54 VAL C C 177.064 0.005 1 517 737 54 VAL CA C 60.298 0.055 1 518 737 54 VAL CB C 35.020 0.056 1 519 737 54 VAL CG1 C 20.650 0.084 2 520 737 54 VAL CG2 C 21.226 0.041 2 521 737 54 VAL N N 121.957 0.034 1 522 738 55 TRP H H 8.272 0.007 1 523 738 55 TRP HA H 5.118 0.008 1 524 738 55 TRP HB2 H 2.991 0.005 2 525 738 55 TRP HB3 H 3.305 0.010 2 526 738 55 TRP HD1 H 7.179 0.004 1 527 738 55 TRP HE1 H 9.237 0.006 1 528 738 55 TRP HE3 H 7.006 0.008 1 529 738 55 TRP HH2 H 6.359 0.004 1 530 738 55 TRP HZ2 H 6.772 0.006 1 531 738 55 TRP HZ3 H 6.785 0.003 1 532 738 55 TRP C C 173.430 0.009 1 533 738 55 TRP CA C 56.963 0.071 1 534 738 55 TRP CB C 31.029 0.063 1 535 738 55 TRP CD1 C 126.691 0.093 1 536 738 55 TRP CE3 C 120.065 0.058 1 537 738 55 TRP CH2 C 123.062 0.060 1 538 738 55 TRP CZ2 C 114.617 0.037 1 539 738 55 TRP CZ3 C 122.069 0.068 1 540 738 55 TRP N N 127.157 0.035 1 541 738 55 TRP NE1 N 127.882 0.036 1 542 739 56 THR H H 8.418 0.005 1 543 739 56 THR HA H 4.316 0.005 1 544 739 56 THR HB H 4.746 0.008 1 545 739 56 THR HG2 H 1.485 0.003 1 546 739 56 THR C C 179.179 0.005 1 547 739 56 THR CA C 62.716 0.069 1 548 739 56 THR CB C 69.779 0.097 1 549 739 56 THR CG2 C 22.729 0.043 1 550 739 56 THR N N 112.350 0.037 1 551 740 57 GLN H H 7.919 0.007 1 552 740 57 GLN HA H 3.985 0.005 1 553 740 57 GLN HB2 H 1.951 0.009 2 554 740 57 GLN HB3 H 2.064 0.009 2 555 740 57 GLN HE21 H 6.867 0.005 1 556 740 57 GLN HE22 H 7.744 0.002 1 557 740 57 GLN HG2 H 2.395 0.020 2 558 740 57 GLN HG3 H 2.469 0.013 2 559 740 57 GLN C C 175.538 0.003 1 560 740 57 GLN CA C 56.888 0.065 1 561 740 57 GLN CB C 29.919 0.023 1 562 740 57 GLN CG C 33.213 0.074 1 563 740 57 GLN N N 114.825 0.028 1 564 740 57 GLN NE2 N 113.551 0.077 1 565 741 58 LEU H H 8.374 0.005 1 566 741 58 LEU HA H 3.888 0.008 1 567 741 58 LEU HB2 H 1.413 0.017 1 568 741 58 LEU HD1 H 0.239 0.005 2 569 741 58 LEU HD2 H 0.511 0.010 2 570 741 58 LEU C C 176.329 0.000 1 571 741 58 LEU CA C 54.234 0.047 1 572 741 58 LEU CB C 42.863 0.037 1 573 741 58 LEU CD1 C 25.393 0.070 2 574 741 58 LEU CD2 C 25.532 0.071 2 575 741 58 LEU N N 128.370 0.037 1 576 742 59 PRO HA H 4.596 0.005 1 577 742 59 PRO HB2 H 1.532 0.004 2 578 742 59 PRO HB3 H 2.100 0.008 2 579 742 59 PRO HD2 H 2.821 0.005 2 580 742 59 PRO HD3 H 3.249 0.004 2 581 742 59 PRO HG2 H 1.150 0.008 2 582 742 59 PRO HG3 H 1.804 0.007 2 583 742 59 PRO C C 178.992 0.005 1 584 742 59 PRO CA C 62.375 0.091 1 585 742 59 PRO CB C 32.484 0.040 1 586 742 59 PRO CD C 48.749 0.158 1 587 742 59 PRO CG C 26.238 0.065 1 588 743 60 GLN H H 8.188 0.002 1 589 743 60 GLN HA H 4.464 0.007 1 590 743 60 GLN HB2 H 1.743 0.011 2 591 743 60 GLN HB3 H 1.857 0.005 2 592 743 60 GLN HE21 H 6.676 0.006 1 593 743 60 GLN HE22 H 7.431 0.003 1 594 743 60 GLN HG2 H 2.179 0.013 2 595 743 60 GLN HG3 H 2.201 0.012 2 596 743 60 GLN C C 177.301 0.000 1 597 743 60 GLN CA C 54.422 0.064 1 598 743 60 GLN CB C 32.896 0.040 1 599 743 60 GLN CG C 34.018 0.118 1 600 743 60 GLN N N 112.916 0.044 1 601 743 60 GLN NE2 N 111.136 0.026 1 602 744 61 CYS H H 9.079 0.005 1 603 744 61 CYS HA H 5.255 0.005 1 604 744 61 CYS HB2 H 2.589 0.010 2 605 744 61 CYS HB3 H 2.931 0.010 2 606 744 61 CYS C C 178.068 0.026 1 607 744 61 CYS CA C 53.946 0.054 1 608 744 61 CYS CB C 41.030 0.077 1 609 744 61 CYS N N 122.368 0.040 1 610 745 62 VAL H H 9.200 0.008 1 611 745 62 VAL HA H 4.369 0.006 1 612 745 62 VAL HB H 1.716 0.005 1 613 745 62 VAL HG1 H 0.772 0.015 2 614 745 62 VAL HG2 H 0.808 0.018 2 615 745 62 VAL C C 176.934 0.006 1 616 745 62 VAL CA C 60.957 0.073 1 617 745 62 VAL CB C 34.818 0.057 1 618 745 62 VAL CG2 C 21.151 0.080 1 619 745 62 VAL N N 124.070 0.040 1 620 746 63 ALA H H 8.872 0.004 1 621 746 63 ALA HA H 3.521 0.012 1 622 746 63 ALA HB H 1.011 0.006 1 623 746 63 ALA C C 173.185 0.005 1 624 746 63 ALA CA C 52.624 0.048 1 625 746 63 ALA CB C 18.417 0.029 1 626 746 63 ALA N N 131.507 0.049 1 627 747 64 ILE H H 7.826 0.004 1 628 747 64 ILE HA H 3.547 0.006 1 629 747 64 ILE HB H 1.571 0.007 1 630 747 64 ILE HD1 H 0.763 0.004 1 631 747 64 ILE HG12 H 1.281 0.005 1 632 747 64 ILE HG2 H 0.984 0.010 1 633 747 64 ILE C C 174.494 0.002 1 634 747 64 ILE CA C 64.173 0.050 1 635 747 64 ILE CB C 38.147 0.084 1 636 747 64 ILE CD1 C 12.974 0.001 1 637 747 64 ILE CG1 C 28.901 0.055 1 638 747 64 ILE CG2 C 16.692 0.001 1 639 747 64 ILE N N 121.731 0.034 1 640 748 65 ASP H H 8.269 0.005 1 641 748 65 ASP HA H 4.353 0.010 1 642 748 65 ASP HB2 H 2.499 0.009 2 643 748 65 ASP HB3 H 2.626 0.012 2 644 748 65 ASP C C 175.541 0.004 1 645 748 65 ASP CA C 54.726 0.046 1 646 748 65 ASP CB C 39.958 0.037 1 647 748 65 ASP N N 117.165 0.036 1 648 749 66 LYS H H 7.699 0.005 1 649 749 66 LYS HA H 4.308 0.008 1 650 749 66 LYS HB2 H 1.634 0.013 2 651 749 66 LYS HB3 H 1.914 0.009 2 652 749 66 LYS HD2 H 1.533 0.004 2 653 749 66 LYS HD3 H 1.572 0.023 2 654 749 66 LYS HG2 H 1.235 0.015 2 655 749 66 LYS HG3 H 1.354 0.012 2 656 749 66 LYS C C 175.409 0.020 1 657 749 66 LYS CA C 54.741 0.053 1 658 749 66 LYS CB C 32.706 0.079 1 659 749 66 LYS CD C 28.500 0.059 1 660 749 66 LYS CG C 24.595 0.124 1 661 749 66 LYS N N 118.136 0.032 1 662 750 67 LEU H H 7.078 0.006 1 663 750 67 LEU HA H 4.019 0.004 1 664 750 67 LEU HB2 H 0.974 0.011 2 665 750 67 LEU HB3 H 1.546 0.015 2 666 750 67 LEU HD1 H 0.154 0.006 2 667 750 67 LEU HD2 H 0.596 0.007 2 668 750 67 LEU C C 174.530 0.017 1 669 750 67 LEU CA C 55.249 0.038 1 670 750 67 LEU CB C 42.791 0.058 1 671 750 67 LEU CD1 C 22.181 0.063 2 672 750 67 LEU CD2 C 25.453 0.073 2 673 750 67 LEU N N 122.303 0.035 1 674 751 68 LYS H H 8.525 0.003 1 675 751 68 LYS HA H 4.115 0.007 1 676 751 68 LYS HB2 H 1.115 0.008 2 677 751 68 LYS HB3 H 1.635 0.011 2 678 751 68 LYS HE2 H 2.949 0.005 1 679 751 68 LYS C C 176.752 0.004 1 680 751 68 LYS CA C 56.336 0.081 1 681 751 68 LYS CB C 33.401 0.066 1 682 751 68 LYS CE C 42.163 0.018 1 683 751 68 LYS N N 124.268 0.041 1 684 752 69 LYS H H 7.892 0.004 1 685 752 69 LYS HA H 4.525 0.008 1 686 752 69 LYS HB2 H 1.426 0.006 2 687 752 69 LYS HB3 H 1.618 0.005 2 688 752 69 LYS HE2 H 2.911 0.012 1 689 752 69 LYS HG2 H 1.339 0.002 1 690 752 69 LYS C C 174.624 0.007 1 691 752 69 LYS CA C 55.611 0.046 1 692 752 69 LYS CB C 34.170 0.093 1 693 752 69 LYS CD C 29.516 0.000 1 694 752 69 LYS CG C 26.112 0.102 1 695 752 69 LYS N N 117.415 0.041 1 696 753 70 CYS H H 8.963 0.004 1 697 753 70 CYS HA H 4.394 0.007 1 698 753 70 CYS HB2 H 1.604 0.014 2 699 753 70 CYS HB3 H 1.674 0.003 2 700 753 70 CYS C C 177.721 0.001 1 701 753 70 CYS CA C 56.982 0.094 1 702 753 70 CYS CB C 42.147 0.049 1 703 753 70 CYS N N 117.473 0.032 1 704 754 71 LYS H H 8.613 0.003 1 705 754 71 LYS HA H 4.984 0.006 1 706 754 71 LYS HB2 H 1.829 0.004 2 707 754 71 LYS HB3 H 2.081 0.008 2 708 754 71 LYS HD2 H 1.726 0.006 1 709 754 71 LYS HE2 H 3.004 0.004 1 710 754 71 LYS HG2 H 1.572 0.006 1 711 754 71 LYS C C 174.320 0.015 1 712 754 71 LYS CA C 55.898 0.091 1 713 754 71 LYS CB C 34.499 0.060 1 714 754 71 LYS CD C 29.072 0.071 1 715 754 71 LYS CE C 42.184 0.047 1 716 754 71 LYS CG C 25.207 0.066 1 717 754 71 LYS N N 121.934 0.060 1 718 755 72 SER H H 8.400 0.003 1 719 755 72 SER HA H 4.444 0.004 1 720 755 72 SER HB2 H 3.969 0.015 1 721 755 72 SER C C 178.513 0.015 1 722 755 72 SER CA C 57.382 0.074 1 723 755 72 SER CB C 63.895 0.059 1 724 755 72 SER N N 116.907 0.033 1 725 756 73 SER H H 7.641 0.002 1 726 756 73 SER HA H 4.692 0.005 1 727 756 73 SER HB2 H 3.384 0.004 1 728 756 73 SER C C 177.284 0.000 1 729 756 73 SER CA C 56.722 0.033 1 730 756 73 SER CB C 64.790 0.072 1 731 756 73 SER N N 113.775 0.033 1 732 757 74 ASN HA H 4.729 0.030 1 733 757 74 ASN HB2 H 2.848 0.027 2 734 757 74 ASN HB3 H 2.906 0.012 2 735 757 74 ASN HD21 H 6.872 0.006 1 736 757 74 ASN HD22 H 7.588 0.006 1 737 757 74 ASN CA C 54.122 0.061 1 738 757 74 ASN CB C 37.686 0.061 1 739 757 74 ASN ND2 N 112.093 0.043 1 740 758 75 LEU H H 8.136 0.005 1 741 758 75 LEU HA H 4.189 0.006 1 742 758 75 LEU HB2 H 1.475 0.014 1 743 758 75 LEU HD1 H 0.742 0.024 2 744 758 75 LEU HD2 H 0.792 0.010 2 745 758 75 LEU C C 175.823 0.007 1 746 758 75 LEU CA C 55.646 0.049 1 747 758 75 LEU CB C 42.923 0.063 1 748 758 75 LEU CD1 C 22.607 0.024 2 749 758 75 LEU CD2 C 25.152 0.059 2 750 758 75 LEU N N 118.332 0.044 1 751 759 76 ILE H H 6.788 0.008 1 752 759 76 ILE HA H 4.882 0.006 1 753 759 76 ILE HB H 1.716 0.004 1 754 759 76 ILE HD1 H 0.089 0.004 1 755 759 76 ILE HG12 H 1.012 0.007 2 756 759 76 ILE HG13 H 1.046 0.000 2 757 759 76 ILE HG2 H 0.317 0.004 1 758 759 76 ILE C C 177.717 0.000 1 759 759 76 ILE CA C 59.391 0.061 1 760 759 76 ILE CB C 40.361 0.055 1 761 759 76 ILE CD1 C 12.389 0.044 1 762 759 76 ILE CG1 C 24.108 0.047 1 763 759 76 ILE CG2 C 18.862 0.059 1 764 759 76 ILE N N 108.944 0.069 1 765 760 77 ILE H H 9.111 0.007 1 766 760 77 ILE HA H 4.233 0.008 1 767 760 77 ILE HB H 1.543 0.007 1 768 760 77 ILE HD1 H 0.704 0.005 1 769 760 77 ILE HG2 H 0.893 0.007 1 770 760 77 ILE C C 176.822 0.018 1 771 760 77 ILE CA C 60.551 0.074 1 772 760 77 ILE CB C 39.233 0.068 1 773 760 77 ILE CD1 C 13.294 0.054 1 774 760 77 ILE CG2 C 17.353 0.046 1 775 760 77 ILE N N 123.448 0.049 1 776 761 78 LEU H H 8.183 0.004 1 777 761 78 LEU HA H 4.889 0.007 1 778 761 78 LEU HB2 H 1.543 0.004 2 779 761 78 LEU HB3 H 1.749 0.007 2 780 761 78 LEU HD1 H 0.792 0.005 2 781 761 78 LEU HD2 H 1.006 0.005 2 782 761 78 LEU HG H 1.591 0.003 1 783 761 78 LEU C C 174.316 0.004 1 784 761 78 LEU CA C 53.304 0.071 1 785 761 78 LEU CB C 44.438 0.065 1 786 761 78 LEU CD1 C 24.119 0.052 2 787 761 78 LEU CD2 C 26.535 0.065 2 788 761 78 LEU CG C 26.741 0.002 1 789 761 78 LEU N N 125.733 0.067 1 790 762 79 GLU H H 8.943 0.003 1 791 762 79 GLU HA H 4.193 0.016 1 792 762 79 GLU HB2 H 1.769 0.013 2 793 762 79 GLU HB3 H 2.198 0.009 2 794 762 79 GLU HG2 H 1.953 0.008 2 795 762 79 GLU HG3 H 2.328 0.011 2 796 762 79 GLU C C 173.708 0.000 1 797 762 79 GLU CA C 57.836 0.050 1 798 762 79 GLU CB C 31.602 0.084 1 799 762 79 GLU CG C 38.628 0.049 1 800 762 79 GLU N N 119.178 0.037 1 801 763 80 GLU H H 8.779 0.005 1 802 763 80 GLU HA H 3.904 0.005 1 803 763 80 GLU HB2 H 2.117 0.017 2 804 763 80 GLU HB3 H 2.194 0.007 2 805 763 80 GLU HG2 H 2.351 0.018 2 806 763 80 GLU HG3 H 2.388 0.009 2 807 763 80 GLU C C 173.810 0.017 1 808 763 80 GLU CA C 60.090 0.053 1 809 763 80 GLU CB C 30.107 0.075 1 810 763 80 GLU CG C 35.783 0.055 1 811 763 80 GLU N N 120.500 0.032 1 812 764 81 HIS H H 8.424 0.006 1 813 764 81 HIS HA H 4.577 0.005 1 814 764 81 HIS HB2 H 3.010 0.006 2 815 764 81 HIS HB3 H 3.298 0.005 2 816 764 81 HIS HD2 H 6.978 0.003 1 817 764 81 HIS C C 176.047 0.008 1 818 764 81 HIS CA C 58.175 0.053 1 819 764 81 HIS CB C 29.403 0.091 1 820 764 81 HIS CD2 C 118.380 0.045 1 821 764 81 HIS N N 113.752 0.033 1 822 765 82 LEU H H 7.540 0.003 1 823 765 82 LEU HA H 4.505 0.005 1 824 765 82 LEU HB2 H 1.647 0.009 2 825 765 82 LEU HB3 H 1.799 0.008 2 826 765 82 LEU HD1 H 0.575 0.013 2 827 765 82 LEU HD2 H 0.916 0.009 2 828 765 82 LEU HG H 1.062 0.010 1 829 765 82 LEU C C 174.797 0.002 1 830 765 82 LEU CA C 54.179 0.038 1 831 765 82 LEU CB C 43.497 0.063 1 832 765 82 LEU CD1 C 26.198 0.061 2 833 765 82 LEU CD2 C 23.395 0.075 2 834 765 82 LEU CG C 26.298 0.071 1 835 765 82 LEU N N 120.583 0.032 1 836 766 83 LYS H H 7.219 0.005 1 837 766 83 LYS HA H 3.971 0.005 1 838 766 83 LYS HB2 H 1.764 0.005 2 839 766 83 LYS HB3 H 1.913 0.006 2 840 766 83 LYS HD2 H 1.710 0.011 1 841 766 83 LYS HE2 H 2.987 0.010 1 842 766 83 LYS HG2 H 1.359 0.009 2 843 766 83 LYS HG3 H 1.487 0.002 2 844 766 83 LYS C C 175.315 0.008 1 845 766 83 LYS CA C 59.181 0.040 1 846 766 83 LYS CB C 32.546 0.051 1 847 766 83 LYS CD C 29.468 0.074 1 848 766 83 LYS CE C 42.220 0.059 1 849 766 83 LYS CG C 24.185 0.146 1 850 766 83 LYS N N 117.744 0.029 1 851 767 84 ASN H H 8.499 0.004 1 852 767 84 ASN HA H 4.722 0.004 1 853 767 84 ASN HB2 H 2.724 0.011 2 854 767 84 ASN HB3 H 2.900 0.010 2 855 767 84 ASN HD21 H 6.970 0.004 1 856 767 84 ASN HD22 H 7.603 0.004 1 857 767 84 ASN C C 177.068 0.000 1 858 767 84 ASN CA C 53.103 0.053 1 859 767 84 ASN CB C 38.479 0.060 1 860 767 84 ASN N N 115.608 0.047 1 861 767 84 ASN ND2 N 113.422 0.025 1 862 768 85 LYS H H 7.675 0.002 1 863 768 85 LYS HA H 4.062 0.009 1 864 768 85 LYS HB2 H 1.380 0.004 2 865 768 85 LYS HB3 H 1.586 0.006 2 866 768 85 LYS HD2 H 1.424 0.000 2 867 768 85 LYS HD3 H 1.492 0.000 2 868 768 85 LYS HE2 H 2.750 0.011 2 869 768 85 LYS HE3 H 2.834 0.014 2 870 768 85 LYS HG2 H 1.205 0.011 1 871 768 85 LYS C C 175.827 0.000 1 872 768 85 LYS CA C 56.753 0.071 1 873 768 85 LYS CB C 32.760 0.052 1 874 768 85 LYS CE C 42.004 0.064 1 875 768 85 LYS CG C 24.611 0.057 1 876 768 85 LYS N N 122.270 0.025 1 877 769 86 LYS H H 8.545 0.008 1 878 769 86 LYS HA H 4.390 0.010 1 879 769 86 LYS HB2 H 1.720 0.006 2 880 769 86 LYS HB3 H 1.887 0.006 2 881 769 86 LYS HD2 H 1.643 0.010 1 882 769 86 LYS HE2 H 2.948 0.003 1 883 769 86 LYS HG2 H 1.402 0.017 2 884 769 86 LYS HG3 H 1.448 0.005 2 885 769 86 LYS C C 175.407 0.004 1 886 769 86 LYS CA C 56.740 0.070 1 887 769 86 LYS CB C 33.813 0.075 1 888 769 86 LYS CD C 28.740 0.053 1 889 769 86 LYS CE C 42.210 0.082 1 890 769 86 LYS CG C 24.797 0.088 1 891 769 86 LYS N N 121.929 0.063 1 892 770 87 GLU H H 7.293 0.003 1 893 770 87 GLU HA H 5.107 0.006 1 894 770 87 GLU HB2 H 1.644 0.004 2 895 770 87 GLU HB3 H 1.873 0.005 2 896 770 87 GLU HG2 H 1.978 0.009 1 897 770 87 GLU C C 178.111 0.056 1 898 770 87 GLU CA C 54.460 0.044 1 899 770 87 GLU CB C 33.205 0.070 1 900 770 87 GLU CG C 35.880 0.071 1 901 770 87 GLU N N 116.066 0.033 1 902 771 88 PHE H H 8.989 0.004 1 903 771 88 PHE HA H 4.598 0.006 1 904 771 88 PHE HB2 H 2.594 0.005 2 905 771 88 PHE HB3 H 3.108 0.008 2 906 771 88 PHE HD1 H 7.273 0.003 3 907 771 88 PHE HD2 H 7.273 0.003 3 908 771 88 PHE HE1 H 7.272 0.004 3 909 771 88 PHE HE2 H 7.272 0.004 3 910 771 88 PHE C C 178.028 0.076 1 911 771 88 PHE CA C 57.010 0.058 1 912 771 88 PHE CB C 42.733 0.069 1 913 771 88 PHE CD1 C 132.164 0.000 3 914 771 88 PHE CD2 C 132.164 0.000 3 915 771 88 PHE CE1 C 131.557 0.104 3 916 771 88 PHE CE2 C 131.557 0.104 3 917 771 88 PHE N N 119.588 0.024 1 918 772 89 ASP H H 8.568 0.002 1 919 772 89 ASP HA H 4.491 0.014 1 920 772 89 ASP HB2 H 2.436 0.012 2 921 772 89 ASP HB3 H 2.649 0.019 2 922 772 89 ASP C C 174.433 0.001 1 923 772 89 ASP CA C 54.546 0.053 1 924 772 89 ASP CB C 41.831 0.062 1 925 772 89 ASP N N 119.841 0.035 1 926 773 90 HIS H H 9.078 0.006 1 927 773 90 HIS HA H 4.015 0.006 1 928 773 90 HIS HB2 H 2.801 0.008 2 929 773 90 HIS HB3 H 3.021 0.010 2 930 773 90 HIS HD2 H 6.901 0.003 1 931 773 90 HIS C C 176.084 0.001 1 932 773 90 HIS CA C 59.310 0.041 1 933 773 90 HIS CB C 31.846 0.052 1 934 773 90 HIS CD2 C 118.941 0.051 1 935 773 90 HIS N N 122.373 0.052 1 936 774 91 ASN H H 9.275 0.005 1 937 774 91 ASN HA H 4.054 0.007 1 938 774 91 ASN HB2 H 2.611 0.006 2 939 774 91 ASN HB3 H 2.971 0.007 2 940 774 91 ASN HD21 H 6.654 0.005 1 941 774 91 ASN HD22 H 7.467 0.005 1 942 774 91 ASN C C 176.278 0.043 1 943 774 91 ASN CA C 54.096 0.050 1 944 774 91 ASN CB C 37.051 0.066 1 945 774 91 ASN N N 122.912 0.051 1 946 774 91 ASN ND2 N 109.715 0.013 1 947 775 92 SER H H 7.983 0.004 1 948 775 92 SER HA H 4.477 0.002 1 949 775 92 SER HB2 H 3.975 0.009 1 950 775 92 SER C C 179.768 0.009 1 951 775 92 SER CA C 60.660 0.080 1 952 775 92 SER CB C 63.898 0.053 1 953 775 92 SER N N 115.444 0.034 1 954 776 93 ASN H H 8.842 0.004 1 955 776 93 ASN HA H 5.466 0.005 1 956 776 93 ASN HB2 H 2.741 0.015 2 957 776 93 ASN HB3 H 2.789 0.013 2 958 776 93 ASN HD21 H 7.031 0.006 1 959 776 93 ASN HD22 H 7.452 0.003 1 960 776 93 ASN C C 177.140 0.003 1 961 776 93 ASN CA C 52.435 0.045 1 962 776 93 ASN CB C 40.891 0.073 1 963 776 93 ASN N N 123.037 0.056 1 964 776 93 ASN ND2 N 113.403 0.039 1 965 777 94 ILE H H 8.691 0.008 1 966 777 94 ILE HA H 4.711 0.009 1 967 777 94 ILE HB H 1.483 0.008 1 968 777 94 ILE HD1 H -0.531 0.005 1 969 777 94 ILE HG12 H 0.320 0.008 2 970 777 94 ILE HG13 H 0.681 0.008 2 971 777 94 ILE HG2 H 0.370 0.004 1 972 777 94 ILE C C 177.903 0.003 1 973 777 94 ILE CA C 59.530 0.050 1 974 777 94 ILE CB C 42.574 0.059 1 975 777 94 ILE CD1 C 12.432 0.060 1 976 777 94 ILE CG1 C 25.920 0.062 1 977 777 94 ILE CG2 C 17.735 0.041 1 978 777 94 ILE N N 116.481 0.037 1 979 778 95 ARG H H 7.580 0.007 1 980 778 95 ARG HA H 5.400 0.005 1 981 778 95 ARG HB2 H 1.234 0.011 1 982 778 95 ARG HD2 H 2.356 0.005 2 983 778 95 ARG HD3 H 2.678 0.007 2 984 778 95 ARG HG2 H 1.148 0.008 1 985 778 95 ARG C C 177.792 0.016 1 986 778 95 ARG CA C 53.662 0.045 1 987 778 95 ARG CB C 33.025 0.049 1 988 778 95 ARG CD C 43.655 0.101 1 989 778 95 ARG CG C 26.226 0.056 1 990 778 95 ARG N N 118.258 0.048 1 991 779 96 TYR H H 9.283 0.004 1 992 779 96 TYR HA H 5.676 0.006 1 993 779 96 TYR HB2 H 2.340 0.009 2 994 779 96 TYR HB3 H 2.821 0.008 2 995 779 96 TYR HD1 H 6.372 0.003 3 996 779 96 TYR HD2 H 6.372 0.003 3 997 779 96 TYR HE1 H 6.289 0.004 3 998 779 96 TYR HE2 H 6.289 0.004 3 999 779 96 TYR C C 179.691 0.004 1 1000 779 96 TYR CA C 55.593 0.046 1 1001 779 96 TYR CB C 43.159 0.114 1 1002 779 96 TYR CD1 C 133.228 0.051 3 1003 779 96 TYR CD2 C 133.228 0.051 3 1004 779 96 TYR CE1 C 118.026 0.083 3 1005 779 96 TYR CE2 C 118.026 0.083 3 1006 779 96 TYR N N 119.766 0.040 1 1007 780 97 ARG H H 8.703 0.004 1 1008 780 97 ARG HA H 4.585 0.005 1 1009 780 97 ARG HB2 H 0.849 0.006 2 1010 780 97 ARG HB3 H 1.028 0.008 2 1011 780 97 ARG HD2 H 1.744 0.008 2 1012 780 97 ARG HD3 H 2.352 0.006 2 1013 780 97 ARG HG2 H 0.344 0.009 2 1014 780 97 ARG HG3 H 0.607 0.007 2 1015 780 97 ARG C C 175.514 0.004 1 1016 780 97 ARG CA C 53.580 0.061 1 1017 780 97 ARG CB C 33.507 0.052 1 1018 780 97 ARG CD C 43.435 0.075 1 1019 780 97 ARG CG C 26.092 0.089 1 1020 780 97 ARG N N 116.863 0.038 1 1021 781 98 CYS H H 8.972 0.005 1 1022 781 98 CYS HA H 4.934 0.009 1 1023 781 98 CYS HB2 H 2.434 0.007 2 1024 781 98 CYS HB3 H 3.287 0.005 2 1025 781 98 CYS C C 176.776 0.003 1 1026 781 98 CYS CA C 54.147 0.054 1 1027 781 98 CYS CB C 38.857 0.073 1 1028 781 98 CYS N N 120.670 0.040 1 1029 782 99 ARG H H 8.599 0.009 1 1030 782 99 ARG HA H 3.798 0.009 1 1031 782 99 ARG HB2 H 1.672 0.008 1 1032 782 99 ARG HD2 H 3.123 0.003 1 1033 782 99 ARG HG2 H 1.554 0.006 1 1034 782 99 ARG C C 174.459 0.006 1 1035 782 99 ARG CA C 58.480 0.073 1 1036 782 99 ARG CB C 29.493 0.056 1 1037 782 99 ARG CD C 43.415 0.073 1 1038 782 99 ARG CG C 27.247 0.057 1 1039 782 99 ARG N N 122.346 0.056 1 1040 783 100 GLY H H 8.688 0.012 1 1041 783 100 GLY HA2 H 3.692 0.006 2 1042 783 100 GLY HA3 H 4.029 0.006 2 1043 783 100 GLY C C 178.498 0.000 1 1044 783 100 GLY CA C 45.398 0.091 1 1045 783 100 GLY N N 112.051 0.049 1 1046 784 101 LYS H H 7.705 0.004 1 1047 784 101 LYS HA H 4.630 0.006 1 1048 784 101 LYS HB2 H 1.640 0.017 2 1049 784 101 LYS HB3 H 1.714 0.022 2 1050 784 101 LYS HD2 H 1.216 0.004 2 1051 784 101 LYS HD3 H 1.275 0.011 2 1052 784 101 LYS HE2 H 2.919 0.008 1 1053 784 101 LYS C C 175.865 0.007 1 1054 784 101 LYS CA C 54.352 0.031 1 1055 784 101 LYS CB C 35.005 0.056 1 1056 784 101 LYS CD C 24.498 0.068 1 1057 784 101 LYS CE C 42.303 0.032 1 1058 784 101 LYS CG C 24.465 0.000 1 1059 784 101 LYS N N 119.113 0.028 1 1060 785 102 GLU H H 8.546 0.005 1 1061 785 102 GLU HA H 4.031 0.005 1 1062 785 102 GLU HB2 H 1.806 0.006 2 1063 785 102 GLU HB3 H 1.899 0.007 2 1064 785 102 GLU HG2 H 2.158 0.002 1 1065 785 102 GLU C C 175.153 0.005 1 1066 785 102 GLU CA C 56.586 0.041 1 1067 785 102 GLU CB C 30.844 0.014 1 1068 785 102 GLU CG C 36.095 0.054 1 1069 785 102 GLU N N 122.320 0.049 1 1070 786 103 GLY H H 8.011 0.003 1 1071 786 103 GLY HA2 H 3.624 0.009 2 1072 786 103 GLY HA3 H 3.977 0.016 2 1073 786 103 GLY C C 179.584 0.002 1 1074 786 103 GLY CA C 44.898 0.098 1 1075 786 103 GLY N N 110.148 0.045 1 1076 787 104 TRP H H 8.216 0.002 1 1077 787 104 TRP HA H 4.585 0.004 1 1078 787 104 TRP HB2 H 2.680 0.011 2 1079 787 104 TRP HB3 H 2.914 0.007 2 1080 787 104 TRP HD1 H 7.223 0.002 1 1081 787 104 TRP HE1 H 10.099 0.002 1 1082 787 104 TRP HE3 H 6.988 0.003 1 1083 787 104 TRP HH2 H 6.942 0.005 1 1084 787 104 TRP HZ2 H 7.439 0.005 1 1085 787 104 TRP C C 175.469 0.003 1 1086 787 104 TRP CA C 56.583 0.101 1 1087 787 104 TRP CB C 31.107 0.059 1 1088 787 104 TRP CD1 C 127.796 0.021 1 1089 787 104 TRP CE3 C 122.361 0.057 1 1090 787 104 TRP CH2 C 124.203 0.069 1 1091 787 104 TRP CZ2 C 114.339 0.072 1 1092 787 104 TRP N N 122.547 0.022 1 1093 787 104 TRP NE1 N 128.945 0.036 1 1094 788 105 ILE H H 9.415 0.004 1 1095 788 105 ILE HA H 4.027 0.005 1 1096 788 105 ILE HB H 0.359 0.009 1 1097 788 105 ILE HD1 H 0.616 0.004 1 1098 788 105 ILE HG12 H 1.128 0.002 1 1099 788 105 ILE HG2 H 0.731 0.005 1 1100 788 105 ILE C C 177.874 0.005 1 1101 788 105 ILE CA C 60.664 0.049 1 1102 788 105 ILE CB C 39.456 0.068 1 1103 788 105 ILE CD1 C 13.510 0.036 1 1104 788 105 ILE CG1 C 26.854 0.007 1 1105 788 105 ILE CG2 C 18.662 0.050 1 1106 788 105 ILE N N 126.657 0.045 1 1107 789 106 HIS H H 8.176 0.005 1 1108 789 106 HIS HA H 5.332 0.007 1 1109 789 106 HIS HB2 H 2.958 0.024 2 1110 789 106 HIS HB3 H 3.043 0.007 2 1111 789 106 HIS HD2 H 6.897 0.004 1 1112 789 106 HIS C C 176.865 0.002 1 1113 789 106 HIS CA C 55.551 0.060 1 1114 789 106 HIS CB C 31.970 0.073 1 1115 789 106 HIS CD2 C 121.351 0.078 1 1116 789 106 HIS N N 123.728 0.056 1 1117 790 107 THR H H 8.544 0.003 1 1118 790 107 THR HA H 4.743 0.005 1 1119 790 107 THR HB H 4.235 0.011 1 1120 790 107 THR HG2 H 0.539 0.004 1 1121 790 107 THR C C 181.273 0.001 1 1122 790 107 THR CA C 61.137 0.070 1 1123 790 107 THR CB C 67.905 0.070 1 1124 790 107 THR CG2 C 21.298 0.070 1 1125 790 107 THR N N 118.691 0.045 1 1126 791 108 VAL H H 8.181 0.005 1 1127 791 108 VAL HA H 5.258 0.006 1 1128 791 108 VAL HB H 2.041 0.007 1 1129 791 108 VAL HG1 H 0.872 0.010 2 1130 791 108 VAL HG2 H 0.889 0.004 2 1131 791 108 VAL C C 177.517 0.006 1 1132 791 108 VAL CA C 59.765 0.038 1 1133 791 108 VAL CB C 35.871 0.066 1 1134 791 108 VAL CG1 C 21.041 0.000 2 1135 791 108 VAL CG2 C 21.830 0.051 2 1136 791 108 VAL N N 125.234 0.039 1 1137 792 109 CYS H H 8.489 0.003 1 1138 792 109 CYS HA H 4.135 0.006 1 1139 792 109 CYS HB2 H 2.102 0.006 2 1140 792 109 CYS HB3 H 2.636 0.008 2 1141 792 109 CYS C C 178.724 0.010 1 1142 792 109 CYS CA C 54.175 0.064 1 1143 792 109 CYS CB C 38.319 0.080 1 1144 792 109 CYS N N 124.839 0.031 1 1145 793 110 ILE H H 9.210 0.010 1 1146 793 110 ILE HA H 4.671 0.005 1 1147 793 110 ILE HB H 2.050 0.008 1 1148 793 110 ILE HD1 H 0.797 0.005 1 1149 793 110 ILE HG12 H 1.264 0.005 2 1150 793 110 ILE HG13 H 1.531 0.003 2 1151 793 110 ILE HG2 H 0.947 0.004 1 1152 793 110 ILE C C 175.251 0.012 1 1153 793 110 ILE CA C 58.680 0.072 1 1154 793 110 ILE CB C 36.923 0.081 1 1155 793 110 ILE CD1 C 11.553 0.041 1 1156 793 110 ILE CG1 C 25.915 0.040 1 1157 793 110 ILE CG2 C 17.732 0.110 1 1158 793 110 ILE N N 132.815 0.050 1 1159 794 111 ASN H H 12.138 0.010 1 1160 794 111 ASN HA H 4.405 0.006 1 1161 794 111 ASN HB2 H 2.000 0.006 2 1162 794 111 ASN HB3 H 3.062 0.008 2 1163 794 111 ASN HD21 H 6.717 0.003 1 1164 794 111 ASN HD22 H 7.469 0.006 1 1165 794 111 ASN C C 176.781 0.017 1 1166 794 111 ASN CA C 53.394 0.058 1 1167 794 111 ASN CB C 38.540 0.059 1 1168 794 111 ASN N N 131.555 0.043 1 1169 794 111 ASN ND2 N 108.941 0.068 1 1170 795 112 GLY H H 6.227 0.005 1 1171 795 112 GLY HA2 H 3.213 0.006 2 1172 795 112 GLY HA3 H 3.904 0.007 2 1173 795 112 GLY C C 178.549 0.005 1 1174 795 112 GLY CA C 45.868 0.073 1 1175 795 112 GLY N N 102.098 0.048 1 1176 796 113 ARG H H 7.753 0.005 1 1177 796 113 ARG HA H 4.563 0.006 1 1178 796 113 ARG HB2 H 1.668 0.015 2 1179 796 113 ARG HB3 H 1.764 0.007 2 1180 796 113 ARG HD2 H 3.157 0.008 2 1181 796 113 ARG HD3 H 3.203 0.009 2 1182 796 113 ARG HG2 H 1.544 0.007 2 1183 796 113 ARG HG3 H 1.599 0.006 2 1184 796 113 ARG C C 177.904 0.006 1 1185 796 113 ARG CA C 53.623 0.077 1 1186 796 113 ARG CB C 33.008 0.042 1 1187 796 113 ARG CD C 43.495 0.051 1 1188 796 113 ARG CG C 26.847 0.085 1 1189 796 113 ARG N N 123.338 0.047 1 1190 797 114 TRP H H 8.130 0.004 1 1191 797 114 TRP HA H 4.877 0.007 1 1192 797 114 TRP HB2 H 2.780 0.004 2 1193 797 114 TRP HB3 H 3.489 0.007 2 1194 797 114 TRP HD1 H 7.171 0.005 1 1195 797 114 TRP HE1 H 9.545 0.002 1 1196 797 114 TRP HE3 H 7.256 0.004 1 1197 797 114 TRP HH2 H 6.051 0.005 1 1198 797 114 TRP HZ2 H 6.537 0.003 1 1199 797 114 TRP HZ3 H 6.546 0.004 1 1200 797 114 TRP C C 176.136 0.007 1 1201 797 114 TRP CA C 56.658 0.051 1 1202 797 114 TRP CB C 29.696 0.063 1 1203 797 114 TRP CD1 C 126.667 0.066 1 1204 797 114 TRP CE3 C 122.776 0.048 1 1205 797 114 TRP CH2 C 123.550 0.073 1 1206 797 114 TRP CZ2 C 112.629 0.074 1 1207 797 114 TRP CZ3 C 121.488 0.061 1 1208 797 114 TRP N N 126.641 0.031 1 1209 797 114 TRP NE1 N 124.975 0.041 1 1210 798 115 ASP H H 9.340 0.005 1 1211 798 115 ASP HA H 4.850 0.005 1 1212 798 115 ASP HB2 H 2.258 0.005 2 1213 798 115 ASP HB3 H 2.982 0.012 2 1214 798 115 ASP C C 177.801 0.000 1 1215 798 115 ASP CA C 50.948 0.041 1 1216 798 115 ASP CB C 44.436 0.052 1 1217 798 115 ASP N N 124.394 0.036 1 1218 799 116 PRO HA H 4.960 0.007 1 1219 799 116 PRO HB2 H 2.120 0.009 2 1220 799 116 PRO HB3 H 2.528 0.005 2 1221 799 116 PRO HD2 H 3.699 0.010 2 1222 799 116 PRO HD3 H 3.900 0.011 2 1223 799 116 PRO HG2 H 1.960 0.009 2 1224 799 116 PRO HG3 H 2.078 0.004 2 1225 799 116 PRO C C 175.094 0.000 1 1226 799 116 PRO CA C 63.000 0.064 1 1227 799 116 PRO CB C 34.755 0.055 1 1228 799 116 PRO CD C 50.346 0.082 1 1229 799 116 PRO CG C 25.928 0.092 1 1230 800 117 GLU H H 8.564 0.003 1 1231 800 117 GLU HA H 4.085 0.009 1 1232 800 117 GLU HB2 H 1.968 0.014 1 1233 800 117 GLU HG2 H 2.401 0.006 1 1234 800 117 GLU C C 175.107 0.005 1 1235 800 117 GLU CA C 57.005 0.045 1 1236 800 117 GLU CB C 30.297 0.071 1 1237 800 117 GLU CG C 36.289 0.100 1 1238 800 117 GLU N N 120.463 0.038 1 1239 801 118 VAL H H 8.460 0.005 1 1240 801 118 VAL HA H 3.635 0.007 1 1241 801 118 VAL HB H 1.618 0.008 1 1242 801 118 VAL HG1 H 0.179 0.006 2 1243 801 118 VAL HG2 H 0.291 0.004 2 1244 801 118 VAL C C 175.856 0.009 1 1245 801 118 VAL CA C 63.032 0.075 1 1246 801 118 VAL CB C 31.402 0.058 1 1247 801 118 VAL CG1 C 20.065 0.075 2 1248 801 118 VAL CG2 C 21.176 0.066 2 1249 801 118 VAL N N 124.626 0.031 1 1250 802 119 ASN H H 8.166 0.008 1 1251 802 119 ASN HA H 4.811 0.012 1 1252 802 119 ASN HB2 H 2.597 0.008 2 1253 802 119 ASN HB3 H 2.777 0.013 2 1254 802 119 ASN HD21 H 6.863 0.004 1 1255 802 119 ASN HD22 H 7.542 0.004 1 1256 802 119 ASN C C 177.677 0.013 1 1257 802 119 ASN CA C 52.835 0.079 1 1258 802 119 ASN CB C 40.009 0.076 1 1259 802 119 ASN N N 125.602 0.030 1 1260 802 119 ASN ND2 N 112.280 0.018 1 1261 803 120 CYS H H 8.409 0.007 1 1262 803 120 CYS HA H 5.032 0.007 1 1263 803 120 CYS HB2 H 2.420 0.006 2 1264 803 120 CYS HB3 H 3.447 0.008 2 1265 803 120 CYS C C 177.903 0.026 1 1266 803 120 CYS CA C 53.225 0.069 1 1267 803 120 CYS CB C 39.087 0.098 1 1268 803 120 CYS N N 121.474 0.053 1 1269 804 121 SER H H 8.049 0.004 1 1270 804 121 SER HA H 4.235 0.008 1 1271 804 121 SER HB2 H 3.835 0.004 1 1272 804 121 SER C C 173.362 0.000 1 1273 804 121 SER CA C 60.377 0.052 1 1274 804 121 SER CB C 64.824 0.022 1 1275 804 121 SER N N 123.015 0.061 1 stop_ save_