data_18183 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Identification and structural basis for a novel interaction between Vav2 and Arap3 ; _BMRB_accession_number 18183 _BMRB_flat_file_name bmr18183.str _Entry_type original _Submission_date 2012-01-05 _Accession_date 2012-01-05 _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 Wu Bo . . 2 Zhang Jiahai . . 3 Wu Jihui . . 4 Shi Yunyu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 713 "13C chemical shifts" 431 "15N chemical shifts" 116 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-11-19 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 18182 'free as' stop_ _Original_release_date 2012-01-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Identification and structural basis for a novel interaction between Vav2 and Arap3 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22750419 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wu Bo . . 2 Wang Fengsong . . 3 Zhang Jiahai . . 4 Zhang Zhiyong . . 5 Qin Liying . . 6 Peng Junhui . . 7 Li Fudong . . 8 Liu Jianping . . 9 Lu Guowei . . 10 Gong Qingguo . . 11 Yao Xuebiao . . 12 Wu Jihui . . 13 Shi Yunyu . . stop_ _Journal_abbreviation 'J. Struct. Biol.' _Journal_volume 180 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 84 _Page_last 95 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Vav2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Vav2 $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 entity _Molecular_mass 13480.319 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; SRPPSREIDYTAYPWFAGNM ERQQTDNLLKSHASGTYLIR ERPAEAERFAISIKFNDEVK HIKVVEKDNWIHITEAKKFD SLLELVEYYQCHSLKESFKQ LDTTLKYPYKSRE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 659 SER 2 660 ARG 3 661 PRO 4 662 PRO 5 663 SER 6 664 ARG 7 665 GLU 8 666 ILE 9 667 ASP 10 668 TYR 11 669 THR 12 670 ALA 13 671 TYR 14 672 PRO 15 673 TRP 16 674 PHE 17 675 ALA 18 676 GLY 19 677 ASN 20 678 MET 21 679 GLU 22 680 ARG 23 681 GLN 24 682 GLN 25 683 THR 26 684 ASP 27 685 ASN 28 686 LEU 29 687 LEU 30 688 LYS 31 689 SER 32 690 HIS 33 691 ALA 34 692 SER 35 693 GLY 36 694 THR 37 695 TYR 38 696 LEU 39 697 ILE 40 698 ARG 41 699 GLU 42 700 ARG 43 701 PRO 44 702 ALA 45 703 GLU 46 704 ALA 47 705 GLU 48 706 ARG 49 707 PHE 50 708 ALA 51 709 ILE 52 710 SER 53 711 ILE 54 712 LYS 55 713 PHE 56 714 ASN 57 715 ASP 58 716 GLU 59 717 VAL 60 718 LYS 61 719 HIS 62 720 ILE 63 721 LYS 64 722 VAL 65 723 VAL 66 724 GLU 67 725 LYS 68 726 ASP 69 727 ASN 70 728 TRP 71 729 ILE 72 730 HIS 73 731 ILE 74 732 THR 75 733 GLU 76 734 ALA 77 735 LYS 78 736 LYS 79 737 PHE 80 738 ASP 81 739 SER 82 740 LEU 83 741 LEU 84 742 GLU 85 743 LEU 86 744 VAL 87 745 GLU 88 746 TYR 89 747 TYR 90 748 GLN 91 749 CYS 92 750 HIS 93 751 SER 94 752 LEU 95 753 LYS 96 754 GLU 97 755 SER 98 756 PHE 99 757 LYS 100 758 GLN 101 759 LEU 102 760 ASP 103 761 THR 104 762 THR 105 763 LEU 106 764 LYS 107 765 TYR 108 766 PRO 109 767 TYR 110 768 LYS 111 769 SER 112 770 ARG 113 771 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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' . Escherichia coli . pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-13C; U-15N]' DTT 5 mM 'natural abundance' 'sodium chloride' 75 mM 'natural abundance' 'potassium phosphate' 5 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-13C; U-15N]' 'sodium chloride' 75 mM 'natural abundance' DTT 5 mM 'natural abundance' 'potassium phosphate' 5 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_Sample_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.2 . pH temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HCACO' '3D C(CO)NH' '3D H(CCO)NH' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $Sample_condition_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Vav2 _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 1 659 1 SER HA H 4.357 0.002 1 2 659 1 SER HB2 H 3.776 0.004 2 3 659 1 SER HB3 H 3.776 0.004 2 4 659 1 SER HG H 8.436 0.003 1 5 659 1 SER CA C 58.384 0.054 1 6 659 1 SER CB C 63.753 0.003 1 7 659 1 SER N N 117.796 0.026 1 8 660 2 ARG H H 8.258 0.004 1 9 660 2 ARG HA H 4.576 0.003 1 10 660 2 ARG HB2 H 1.747 0.000 2 11 660 2 ARG HB3 H 1.624 0.000 2 12 660 2 ARG HG2 H 1.563 0.004 2 13 660 2 ARG HG3 H 1.563 0.004 2 14 660 2 ARG HD2 H 3.077 0.002 2 15 660 2 ARG HD3 H 3.077 0.002 2 16 660 2 ARG HE H 7.167 0.000 1 17 660 2 ARG CA C 53.850 0.023 1 18 660 2 ARG CB C 30.347 0.000 1 19 660 2 ARG CD C 43.331 0.000 1 20 660 2 ARG N N 123.546 0.018 1 21 661 3 PRO HD2 H 3.498 0.000 2 22 661 3 PRO HD3 H 3.719 0.000 2 23 662 4 PRO HA H 4.356 0.004 1 24 662 4 PRO HB2 H 1.859 0.004 2 25 662 4 PRO HB3 H 2.241 0.002 2 26 662 4 PRO HG2 H 1.950 0.004 2 27 662 4 PRO HG3 H 1.950 0.004 2 28 662 4 PRO HD2 H 3.573 0.003 2 29 662 4 PRO HD3 H 3.724 0.004 2 30 662 4 PRO C C 177.047 0.000 1 31 662 4 PRO CA C 63.221 0.000 1 32 662 4 PRO CB C 31.975 0.015 1 33 663 5 SER H H 8.385 0.003 1 34 663 5 SER HA H 4.335 0.002 1 35 663 5 SER HB2 H 3.821 0.009 2 36 663 5 SER HB3 H 3.821 0.009 2 37 663 5 SER C C 174.708 0.000 1 38 663 5 SER CA C 58.639 0.005 1 39 663 5 SER CB C 63.849 0.110 1 40 663 5 SER N N 116.108 0.020 1 41 664 6 ARG H H 8.347 0.002 1 42 664 6 ARG HA H 4.319 0.006 1 43 664 6 ARG HB2 H 1.757 0.000 1 44 664 6 ARG HB3 H 1.809 0.008 1 45 664 6 ARG HG2 H 1.570 0.003 2 46 664 6 ARG HG3 H 1.725 0.000 2 47 664 6 ARG HD2 H 3.122 0.007 2 48 664 6 ARG HD3 H 3.122 0.007 2 49 664 6 ARG HE H 7.228 0.002 1 50 664 6 ARG C C 175.951 0.000 1 51 664 6 ARG CA C 55.931 0.026 1 52 664 6 ARG CB C 30.832 0.000 1 53 664 6 ARG CG C 27.596 0.000 1 54 664 6 ARG CD C 43.273 0.000 1 55 664 6 ARG N N 122.132 0.006 1 56 665 7 GLU H H 8.336 0.004 1 57 665 7 GLU HA H 4.262 0.003 1 58 665 7 GLU HB2 H 1.832 0.007 2 59 665 7 GLU HB3 H 1.973 0.005 2 60 665 7 GLU HG2 H 2.190 0.005 2 61 665 7 GLU HG3 H 2.190 0.005 2 62 665 7 GLU C C 175.809 0.005 1 63 665 7 GLU CA C 56.170 0.058 1 64 665 7 GLU CB C 29.908 0.062 1 65 665 7 GLU CG C 35.859 0.000 1 66 665 7 GLU N N 122.268 0.025 1 67 666 8 ILE H H 7.920 0.004 1 68 666 8 ILE HA H 3.780 0.004 1 69 666 8 ILE HB H 1.368 0.003 1 70 666 8 ILE HG12 H 0.901 0.005 2 71 666 8 ILE HG13 H 1.316 0.002 2 72 666 8 ILE HG2 H 0.227 0.003 1 73 666 8 ILE HD1 H 0.785 0.007 1 74 666 8 ILE C C 174.325 0.016 1 75 666 8 ILE CA C 60.809 0.052 1 76 666 8 ILE CB C 39.233 0.087 1 77 666 8 ILE CG1 C 26.986 0.000 1 78 666 8 ILE CG2 C 17.017 0.000 1 79 666 8 ILE CD1 C 13.079 0.000 1 80 666 8 ILE N N 123.984 0.049 1 81 667 9 ASP H H 8.072 0.004 1 82 667 9 ASP HA H 4.568 0.004 1 83 667 9 ASP HB2 H 2.458 0.004 2 84 667 9 ASP HB3 H 2.678 0.003 2 85 667 9 ASP C C 177.001 0.006 1 86 667 9 ASP CA C 51.991 0.070 1 87 667 9 ASP CB C 40.310 0.050 1 88 667 9 ASP N N 124.228 0.023 1 89 668 10 TYR H H 8.493 0.004 1 90 668 10 TYR HA H 4.128 0.004 1 91 668 10 TYR HB2 H 1.264 0.004 2 92 668 10 TYR HB3 H 2.104 0.006 2 93 668 10 TYR HD1 H 6.798 0.003 3 94 668 10 TYR HD2 H 6.798 0.003 3 95 668 10 TYR HE1 H 6.621 0.006 3 96 668 10 TYR HE2 H 6.621 0.006 3 97 668 10 TYR C C 175.901 0.000 1 98 668 10 TYR CA C 60.557 0.036 1 99 668 10 TYR CB C 36.166 0.027 1 100 668 10 TYR N N 125.329 0.041 1 101 669 11 THR H H 7.948 0.005 1 102 669 11 THR HA H 4.082 0.005 1 103 669 11 THR HB H 4.242 0.005 1 104 669 11 THR HG2 H 1.355 0.002 1 105 669 11 THR C C 175.170 0.000 1 106 669 11 THR CA C 64.701 0.026 1 107 669 11 THR CB C 68.924 0.075 1 108 669 11 THR CG2 C 22.029 0.000 1 109 669 11 THR N N 108.533 0.033 1 110 670 12 ALA H H 7.366 0.006 1 111 670 12 ALA HA H 4.023 0.006 1 112 670 12 ALA HB H 0.924 0.006 1 113 670 12 ALA C C 177.747 0.010 1 114 670 12 ALA CA C 52.499 0.039 1 115 670 12 ALA CB C 19.227 0.023 1 116 670 12 ALA N N 121.252 0.034 1 117 671 13 TYR H H 7.490 0.006 1 118 671 13 TYR HA H 4.252 0.003 1 119 671 13 TYR HB2 H 1.588 0.004 2 120 671 13 TYR HB3 H 1.588 0.004 2 121 671 13 TYR HD1 H 6.968 0.004 3 122 671 13 TYR HD2 H 6.968 0.004 3 123 671 13 TYR HE1 H 6.660 0.005 3 124 671 13 TYR HE2 H 6.660 0.005 3 125 671 13 TYR C C 176.545 0.000 1 126 671 13 TYR CA C 56.472 0.000 1 127 671 13 TYR CB C 36.559 0.000 1 128 671 13 TYR N N 117.895 0.011 1 129 672 14 PRO HA H 4.300 0.011 1 130 672 14 PRO HB2 H 1.919 0.000 2 131 672 14 PRO HB3 H 2.147 0.002 2 132 672 14 PRO HG2 H 1.413 0.000 2 133 672 14 PRO HG3 H 1.413 0.000 2 134 672 14 PRO HD2 H 3.753 0.000 2 135 672 14 PRO HD3 H 3.753 0.000 2 136 672 14 PRO C C 173.638 0.003 1 137 672 14 PRO CA C 63.751 0.000 1 138 672 14 PRO CB C 31.244 0.000 1 139 672 14 PRO CG C 26.931 0.000 1 140 672 14 PRO CD C 50.540 0.000 1 141 673 15 TRP H H 6.184 0.004 1 142 673 15 TRP HA H 4.706 0.009 1 143 673 15 TRP HB2 H 2.690 0.002 2 144 673 15 TRP HB3 H 3.685 0.008 2 145 673 15 TRP HD1 H 7.285 0.001 1 146 673 15 TRP HE1 H 9.587 0.000 1 147 673 15 TRP HE3 H 5.929 0.003 1 148 673 15 TRP HZ3 H 6.447 0.001 1 149 673 15 TRP C C 175.471 0.000 1 150 673 15 TRP CA C 52.850 0.085 1 151 673 15 TRP CB C 32.436 0.052 1 152 673 15 TRP N N 109.940 0.041 1 153 674 16 PHE H H 7.585 0.005 1 154 674 16 PHE HA H 5.101 0.008 1 155 674 16 PHE HB2 H 2.595 0.007 2 156 674 16 PHE HB3 H 3.141 0.006 2 157 674 16 PHE HD1 H 7.140 0.004 3 158 674 16 PHE HD2 H 7.140 0.004 3 159 674 16 PHE HE1 H 7.388 0.006 3 160 674 16 PHE HE2 H 7.388 0.006 3 161 674 16 PHE HZ H 7.772 0.001 1 162 674 16 PHE C C 174.684 0.000 1 163 674 16 PHE CA C 59.566 0.057 1 164 674 16 PHE CB C 39.968 0.027 1 165 674 16 PHE N N 123.228 0.021 1 166 675 17 ALA H H 9.004 0.002 1 167 675 17 ALA HA H 4.842 0.008 1 168 675 17 ALA HB H 1.157 0.004 1 169 675 17 ALA C C 177.161 0.000 1 170 675 17 ALA CA C 51.168 0.000 1 171 675 17 ALA CB C 21.968 0.000 1 172 675 17 ALA N N 130.573 0.043 1 173 676 18 GLY HA2 H 3.431 0.007 2 174 676 18 GLY HA3 H 3.796 0.003 2 175 676 18 GLY C C 174.000 0.008 1 176 676 18 GLY CA C 46.490 0.037 1 177 677 19 ASN H H 8.657 0.005 1 178 677 19 ASN HA H 5.006 0.004 1 179 677 19 ASN HB2 H 2.720 0.000 2 180 677 19 ASN HB3 H 2.769 0.000 2 181 677 19 ASN HD21 H 7.433 0.007 2 182 677 19 ASN HD22 H 6.753 0.003 2 183 677 19 ASN C C 174.916 0.013 1 184 677 19 ASN CA C 52.605 0.086 1 185 677 19 ASN CB C 37.065 0.011 1 186 677 19 ASN N N 124.182 0.025 1 187 677 19 ASN ND2 N 110.380 0.000 1 188 678 20 MET H H 7.158 0.004 1 189 678 20 MET HA H 4.173 0.006 1 190 678 20 MET HB2 H 1.450 0.006 2 191 678 20 MET HB3 H 1.814 0.005 2 192 678 20 MET HG2 H 2.341 0.002 2 193 678 20 MET HG3 H 2.341 0.002 2 194 678 20 MET HE H 1.859 0.001 1 195 678 20 MET C C 175.317 0.007 1 196 678 20 MET CA C 56.274 0.053 1 197 678 20 MET CB C 35.581 0.038 1 198 678 20 MET CG C 31.425 0.000 1 199 678 20 MET CE C 16.861 0.000 1 200 678 20 MET N N 122.806 0.040 1 201 679 21 GLU H H 8.687 0.004 1 202 679 21 GLU HA H 4.201 0.007 1 203 679 21 GLU HB2 H 1.971 0.005 2 204 679 21 GLU HB3 H 2.262 0.005 2 205 679 21 GLU HG2 H 2.348 0.000 2 206 679 21 GLU HG3 H 2.348 0.000 2 207 679 21 GLU C C 178.105 0.014 1 208 679 21 GLU CA C 56.016 0.077 1 209 679 21 GLU CB C 30.890 0.009 1 210 679 21 GLU CG C 36.457 0.000 1 211 679 21 GLU N N 124.655 0.029 1 212 680 22 ARG H H 9.191 0.003 1 213 680 22 ARG HA H 3.280 0.005 1 214 680 22 ARG HB2 H 1.556 0.008 2 215 680 22 ARG HB3 H 1.692 0.008 2 216 680 22 ARG HG2 H 0.560 0.007 2 217 680 22 ARG HG3 H 1.022 0.006 2 218 680 22 ARG HD2 H 2.719 0.000 2 219 680 22 ARG HD3 H 2.789 0.000 2 220 680 22 ARG HE H 7.526 0.001 1 221 680 22 ARG C C 177.559 0.006 1 222 680 22 ARG CA C 61.054 0.048 1 223 680 22 ARG CB C 29.868 0.000 1 224 680 22 ARG CG C 26.313 0.000 1 225 680 22 ARG CD C 42.694 0.000 1 226 680 22 ARG N N 125.764 0.031 1 227 681 23 GLN H H 9.085 0.005 1 228 681 23 GLN HA H 3.993 0.007 1 229 681 23 GLN HB2 H 1.972 0.000 2 230 681 23 GLN HB3 H 2.080 0.004 2 231 681 23 GLN HG2 H 2.316 0.007 2 232 681 23 GLN HG3 H 2.316 0.007 2 233 681 23 GLN HE21 H 7.482 0.000 2 234 681 23 GLN HE22 H 6.962 0.002 2 235 681 23 GLN C C 178.252 0.009 1 236 681 23 GLN CA C 59.599 0.025 1 237 681 23 GLN CB C 27.765 0.023 1 238 681 23 GLN CG C 33.534 0.000 1 239 681 23 GLN N N 118.109 0.051 1 240 681 23 GLN NE2 N 113.237 0.022 1 241 682 24 GLN H H 7.287 0.005 1 242 682 24 GLN HA H 4.051 0.007 1 243 682 24 GLN HB2 H 1.953 0.005 2 244 682 24 GLN HB3 H 2.092 0.004 2 245 682 24 GLN HG2 H 2.446 0.006 2 246 682 24 GLN HG3 H 2.446 0.006 2 247 682 24 GLN HE21 H 7.495 0.000 2 248 682 24 GLN HE22 H 6.940 0.000 2 249 682 24 GLN C C 178.328 0.020 1 250 682 24 GLN CA C 58.765 0.068 1 251 682 24 GLN CB C 28.232 0.086 1 252 682 24 GLN N N 118.128 0.015 1 253 682 24 GLN NE2 N 111.793 0.015 1 254 683 25 THR H H 7.813 0.005 1 255 683 25 THR HA H 3.641 0.004 1 256 683 25 THR HB H 4.259 0.008 1 257 683 25 THR HG2 H 1.149 0.007 1 258 683 25 THR CA C 67.504 0.000 1 259 683 25 THR CB C 67.667 0.021 1 260 683 25 THR CG2 C 22.953 0.000 1 261 683 25 THR N N 116.436 0.060 1 262 684 26 ASP H H 8.384 0.003 1 263 684 26 ASP HA H 4.228 0.009 1 264 684 26 ASP HB2 H 2.549 0.007 2 265 684 26 ASP HB3 H 2.758 0.006 2 266 684 26 ASP C C 178.426 0.001 1 267 684 26 ASP CA C 58.020 0.057 1 268 684 26 ASP CB C 39.826 0.036 1 269 684 26 ASP N N 123.084 0.059 1 270 685 27 ASN H H 7.667 0.003 1 271 685 27 ASN HA H 4.319 0.007 1 272 685 27 ASN HB2 H 2.789 0.004 2 273 685 27 ASN HB3 H 2.789 0.004 2 274 685 27 ASN HD21 H 7.614 0.002 2 275 685 27 ASN HD22 H 7.009 0.001 2 276 685 27 ASN C C 177.207 0.016 1 277 685 27 ASN CA C 55.747 0.057 1 278 685 27 ASN CB C 38.197 0.025 1 279 685 27 ASN N N 116.068 0.033 1 280 685 27 ASN ND2 N 112.531 0.015 1 281 686 28 LEU H H 7.993 0.005 1 282 686 28 LEU HA H 4.169 0.005 1 283 686 28 LEU HB2 H 1.535 0.007 2 284 686 28 LEU HB3 H 1.723 0.004 2 285 686 28 LEU HG H 1.639 0.004 1 286 686 28 LEU HD1 H 0.856 0.003 2 287 686 28 LEU HD2 H 0.718 0.002 2 288 686 28 LEU C C 179.394 0.017 1 289 686 28 LEU CA C 57.821 0.027 1 290 686 28 LEU CB C 42.692 0.090 1 291 686 28 LEU CG C 27.088 0.204 1 292 686 28 LEU CD1 C 25.288 0.000 2 293 686 28 LEU CD2 C 24.626 0.000 2 294 686 28 LEU N N 120.906 0.013 1 295 687 29 LEU H H 8.166 0.006 1 296 687 29 LEU HA H 4.051 0.007 1 297 687 29 LEU HB2 H 1.198 0.005 2 298 687 29 LEU HB3 H 1.198 0.005 2 299 687 29 LEU HG H 1.559 0.002 1 300 687 29 LEU HD1 H 0.508 0.003 2 301 687 29 LEU HD2 H 0.448 0.000 2 302 687 29 LEU C C 178.742 0.004 1 303 687 29 LEU CA C 56.437 0.122 1 304 687 29 LEU CB C 42.842 0.136 1 305 687 29 LEU CG C 26.339 0.000 1 306 687 29 LEU CD1 C 22.783 0.000 2 307 687 29 LEU CD2 C 22.783 0.000 2 308 687 29 LEU N N 114.941 0.041 1 309 688 30 LYS H H 7.635 0.004 1 310 688 30 LYS HA H 3.713 0.004 1 311 688 30 LYS HB2 H 1.861 0.007 2 312 688 30 LYS HB3 H 2.016 0.005 2 313 688 30 LYS HG2 H 1.453 0.008 2 314 688 30 LYS HG3 H 1.453 0.008 2 315 688 30 LYS HD2 H 1.644 0.006 2 316 688 30 LYS HD3 H 1.644 0.006 2 317 688 30 LYS HE2 H 2.931 0.006 2 318 688 30 LYS HE3 H 2.931 0.006 2 319 688 30 LYS C C 177.260 0.014 1 320 688 30 LYS CA C 60.478 0.061 1 321 688 30 LYS CB C 32.084 0.056 1 322 688 30 LYS CG C 24.489 0.000 1 323 688 30 LYS CD C 29.104 0.000 1 324 688 30 LYS CE C 41.962 0.000 1 325 688 30 LYS N N 118.446 0.048 1 326 689 31 SER H H 7.709 0.005 1 327 689 31 SER HA H 4.417 0.006 1 328 689 31 SER HB2 H 3.726 0.004 2 329 689 31 SER HB3 H 3.848 0.003 2 330 689 31 SER C C 174.495 0.013 1 331 689 31 SER CA C 58.387 0.099 1 332 689 31 SER CB C 63.281 0.094 1 333 689 31 SER N N 111.039 0.032 1 334 690 32 HIS H H 7.647 0.004 1 335 690 32 HIS HA H 4.576 0.005 1 336 690 32 HIS HB2 H 3.009 0.004 2 337 690 32 HIS HB3 H 3.562 0.007 2 338 690 32 HIS HD2 H 7.521 0.006 1 339 690 32 HIS C C 173.913 0.000 1 340 690 32 HIS CA C 56.076 0.180 1 341 690 32 HIS CB C 31.853 0.038 1 342 690 32 HIS N N 120.253 0.014 1 343 691 33 ALA H H 8.452 0.006 1 344 691 33 ALA HA H 4.278 0.004 1 345 691 33 ALA HB H 1.346 0.004 1 346 691 33 ALA C C 179.503 0.017 1 347 691 33 ALA CA C 51.718 0.061 1 348 691 33 ALA CB C 20.269 0.054 1 349 691 33 ALA N N 120.403 0.055 1 350 692 34 SER H H 9.002 0.003 1 351 692 34 SER HA H 4.047 0.007 1 352 692 34 SER HB2 H 3.979 0.006 2 353 692 34 SER HB3 H 3.979 0.006 2 354 692 34 SER C C 175.307 0.000 1 355 692 34 SER CA C 60.434 0.067 1 356 692 34 SER CB C 63.132 0.054 1 357 692 34 SER N N 117.464 0.026 1 358 693 35 GLY H H 9.873 0.003 1 359 693 35 GLY HA2 H 3.654 0.007 2 360 693 35 GLY HA3 H 4.615 0.005 2 361 693 35 GLY C C 174.739 0.000 1 362 693 35 GLY CA C 44.850 0.096 1 363 693 35 GLY N N 113.364 0.029 1 364 694 36 THR H H 8.240 0.009 1 365 694 36 THR HA H 5.923 0.007 1 366 694 36 THR HB H 4.023 0.008 1 367 694 36 THR HG2 H 1.078 0.005 1 368 694 36 THR C C 173.253 0.000 1 369 694 36 THR CA C 63.429 0.040 1 370 694 36 THR CB C 68.091 0.084 1 371 694 36 THR CG2 C 21.041 0.000 1 372 694 36 THR N N 120.932 0.033 1 373 695 37 TYR H H 8.765 0.005 1 374 695 37 TYR HA H 5.976 0.004 1 375 695 37 TYR HB2 H 2.643 0.003 2 376 695 37 TYR HB3 H 2.745 0.005 2 377 695 37 TYR HD1 H 7.271 0.005 3 378 695 37 TYR HD2 H 7.271 0.005 3 379 695 37 TYR HE1 H 7.079 0.000 3 380 695 37 TYR HE2 H 7.079 0.000 3 381 695 37 TYR C C 171.737 0.005 1 382 695 37 TYR CA C 55.235 0.085 1 383 695 37 TYR CB C 44.289 0.058 1 384 695 37 TYR N N 123.567 0.037 1 385 696 38 LEU H H 9.008 0.003 1 386 696 38 LEU HA H 5.103 0.007 1 387 696 38 LEU HB2 H 1.310 0.007 2 388 696 38 LEU HB3 H 1.666 0.009 2 389 696 38 LEU HG H 1.488 0.004 1 390 696 38 LEU HD1 H 0.532 0.007 2 391 696 38 LEU HD2 H 0.138 0.003 2 392 696 38 LEU C C 174.368 0.002 1 393 696 38 LEU CA C 53.832 0.125 1 394 696 38 LEU CB C 46.294 0.048 1 395 696 38 LEU CG C 25.045 0.064 1 396 696 38 LEU CD1 C 26.716 0.000 2 397 696 38 LEU CD2 C 24.159 0.000 2 398 696 38 LEU N N 115.294 0.013 1 399 697 39 ILE H H 9.276 0.008 1 400 697 39 ILE HA H 5.293 0.008 1 401 697 39 ILE HB H 2.284 0.005 1 402 697 39 ILE HG12 H 1.292 0.002 2 403 697 39 ILE HG13 H 1.370 0.004 2 404 697 39 ILE HG2 H 0.962 0.004 1 405 697 39 ILE HD1 H 0.655 0.005 1 406 697 39 ILE C C 173.625 0.000 1 407 697 39 ILE CA C 59.806 0.028 1 408 697 39 ILE CB C 38.766 0.043 1 409 697 39 ILE CG1 C 31.104 0.000 1 410 697 39 ILE CG2 C 20.290 0.000 1 411 697 39 ILE CD1 C 14.210 0.000 1 412 697 39 ILE N N 122.087 0.032 1 413 698 40 ARG H H 9.032 0.005 1 414 698 40 ARG HA H 5.144 0.004 1 415 698 40 ARG HB2 H 1.926 0.003 2 416 698 40 ARG HB3 H 1.926 0.003 2 417 698 40 ARG HG2 H 1.384 0.002 2 418 698 40 ARG HG3 H 1.384 0.002 2 419 698 40 ARG HD2 H 3.134 0.003 2 420 698 40 ARG HD3 H 3.134 0.003 2 421 698 40 ARG C C 173.789 0.011 1 422 698 40 ARG CA C 52.171 0.000 1 423 698 40 ARG CB C 33.426 0.000 1 424 698 40 ARG CD C 43.337 0.000 1 425 698 40 ARG N N 123.307 0.045 1 426 699 41 GLU H H 8.453 0.004 1 427 699 41 GLU HA H 4.991 0.004 1 428 699 41 GLU HB2 H 1.877 0.008 2 429 699 41 GLU HB3 H 1.877 0.008 2 430 699 41 GLU HG2 H 1.995 0.004 2 431 699 41 GLU HG3 H 1.995 0.004 2 432 699 41 GLU C C 175.788 0.068 1 433 699 41 GLU CA C 54.839 0.000 1 434 699 41 GLU CB C 32.923 0.000 1 435 699 41 GLU N N 122.502 0.029 1 436 700 42 ARG H H 8.844 0.005 1 437 700 42 ARG HA H 4.654 0.000 1 438 700 42 ARG HB2 H 1.854 0.001 2 439 700 42 ARG HB3 H 1.984 0.002 2 440 700 42 ARG HG2 H 1.320 0.000 2 441 700 42 ARG HG3 H 1.593 0.001 2 442 700 42 ARG HD2 H 3.12 0.000 2 443 700 42 ARG HD3 H 3.10 0.000 2 444 700 42 ARG HE H 7.528 0.003 1 445 700 42 ARG N N 125.039 0.014 1 446 701 43 PRO HA H 4.215 0.006 1 447 701 43 PRO HB2 H 1.896 0.005 2 448 701 43 PRO HB3 H 2.132 0.007 2 449 701 43 PRO HG2 H 1.827 0.002 2 450 701 43 PRO HG3 H 1.827 0.002 2 451 701 43 PRO HD2 H 3.583 0.001 2 452 701 43 PRO HD3 H 3.460 0.000 2 453 701 43 PRO C C 176.485 0.000 1 454 701 43 PRO CA C 64.030 0.078 1 455 701 43 PRO CB C 31.450 0.000 1 456 701 43 PRO CG C 26.545 0.000 1 457 701 43 PRO CD C 50.074 0.000 1 458 702 44 ALA H H 8.217 0.003 1 459 702 44 ALA HA H 4.243 0.004 1 460 702 44 ALA HB H 1.305 0.005 1 461 702 44 ALA C C 176.924 0.008 1 462 702 44 ALA CA C 52.068 0.000 1 463 702 44 ALA CB C 19.427 0.000 1 464 702 44 ALA N N 120.718 0.005 1 465 703 45 GLU H H 7.638 0.003 1 466 703 45 GLU HA H 4.305 0.000 1 467 703 45 GLU HB2 H 1.784 0.000 2 468 703 45 GLU HB3 H 1.784 0.000 2 469 703 45 GLU HG2 H 2.066 0.000 2 470 703 45 GLU HG3 H 2.066 0.000 2 471 703 45 GLU C C 176.308 0.000 1 472 703 45 GLU N N 118.107 0.032 1 473 704 46 ALA H H 8.596 0.003 1 474 704 46 ALA HA H 4.135 0.006 1 475 704 46 ALA HB H 1.386 0.005 1 476 704 46 ALA C C 178.439 0.000 1 477 704 46 ALA N N 122.161 0.011 1 478 705 47 GLU H H 7.642 0.002 1 479 705 47 GLU HA H 4.646 0.005 1 480 705 47 GLU HG2 H 2.136 0.004 2 481 705 47 GLU HG3 H 2.136 0.004 2 482 705 47 GLU C C 175.340 0.000 1 483 706 48 ARG H H 8.163 0.004 1 484 706 48 ARG HA H 4.640 0.003 1 485 706 48 ARG HB2 H 1.276 0.001 2 486 706 48 ARG HB3 H 1.276 0.001 2 487 706 48 ARG HG2 H 0.817 0.000 2 488 706 48 ARG HG3 H 0.817 0.000 2 489 706 48 ARG HD2 H 2.907 0.000 2 490 706 48 ARG HD3 H 2.907 0.000 2 491 706 48 ARG HE H 7.528 0.000 1 492 706 48 ARG C C 175.645 0.000 1 493 706 48 ARG CD C 43.288 0.000 1 494 706 48 ARG N N 122.871 0.000 1 495 706 48 ARG NE N 85.786 0.000 1 496 707 49 PHE H H 8.370 0.003 1 497 707 49 PHE HA H 5.784 0.005 1 498 707 49 PHE HB2 H 2.037 0.007 2 499 707 49 PHE HB3 H 2.893 0.005 2 500 707 49 PHE HD1 H 6.995 0.007 3 501 707 49 PHE HD2 H 6.995 0.007 3 502 707 49 PHE HE1 H 7.266 0.004 3 503 707 49 PHE HE2 H 7.266 0.004 3 504 707 49 PHE C C 174.536 0.000 1 505 707 49 PHE N N 113.719 0.016 1 506 708 50 ALA H H 8.868 0.007 1 507 708 50 ALA HA H 5.120 0.010 1 508 708 50 ALA HB H 1.074 0.006 1 509 708 50 ALA C C 175.964 0.007 1 510 708 50 ALA CA C 51.013 0.013 1 511 708 50 ALA CB C 21.880 0.000 1 512 708 50 ALA N N 119.650 0.007 1 513 709 51 ILE H H 9.130 0.015 1 514 709 51 ILE HA H 4.647 0.005 1 515 709 51 ILE HB H 1.488 0.006 1 516 709 51 ILE HG2 H 0.601 0.005 1 517 709 51 ILE HD1 H 0.440 0.006 1 518 709 51 ILE C C 175.049 0.013 1 519 709 51 ILE CA C 60.499 0.036 1 520 709 51 ILE CB C 39.996 0.065 1 521 709 51 ILE CG1 C 27.154 0.000 1 522 709 51 ILE CG2 C 16.905 0.000 1 523 709 51 ILE CD1 C 14.285 0.000 1 524 709 51 ILE N N 121.077 0.018 1 525 710 52 SER H H 9.204 0.008 1 526 710 52 SER HA H 5.454 0.007 1 527 710 52 SER HB2 H 3.204 0.007 2 528 710 52 SER HB3 H 3.204 0.007 2 529 710 52 SER C C 172.024 0.001 1 530 710 52 SER CA C 57.614 0.067 1 531 710 52 SER CB C 64.989 0.026 1 532 710 52 SER N N 125.122 0.056 1 533 711 53 ILE H H 8.825 0.007 1 534 711 53 ILE HA H 5.139 0.005 1 535 711 53 ILE HB H 1.246 0.007 1 536 711 53 ILE HG12 H 0.745 0.004 2 537 711 53 ILE HG13 H 0.745 0.004 2 538 711 53 ILE HG2 H 0.554 0.006 1 539 711 53 ILE HD1 H 0.589 0.005 1 540 711 53 ILE C C 173.093 0.002 1 541 711 53 ILE CA C 57.633 0.095 1 542 711 53 ILE CB C 42.823 0.045 1 543 711 53 ILE CG1 C 27.954 0.000 1 544 711 53 ILE CG2 C 16.369 0.000 1 545 711 53 ILE CD1 C 16.517 0.000 1 546 711 53 ILE N N 121.512 0.029 1 547 712 54 LYS H H 8.863 0.009 1 548 712 54 LYS HA H 4.755 0.007 1 549 712 54 LYS HB2 H 1.399 0.007 2 550 712 54 LYS HB3 H 2.286 0.006 2 551 712 54 LYS HG2 H 0.949 0.006 2 552 712 54 LYS HG3 H 1.647 0.001 2 553 712 54 LYS HD2 H 1.484 0.000 2 554 712 54 LYS HD3 H 1.638 0.000 2 555 712 54 LYS HE2 H 2.996 0.008 2 556 712 54 LYS HE3 H 2.996 0.008 2 557 712 54 LYS C C 174.850 0.009 1 558 712 54 LYS CA C 54.245 0.119 1 559 712 54 LYS CB C 33.334 0.031 1 560 712 54 LYS CD C 27.926 0.000 1 561 712 54 LYS CE C 42.767 0.000 1 562 712 54 LYS N N 128.814 0.039 1 563 713 55 PHE H H 9.373 0.005 1 564 713 55 PHE HA H 4.868 0.009 1 565 713 55 PHE HB2 H 2.499 0.006 2 566 713 55 PHE HB3 H 2.780 0.006 2 567 713 55 PHE HD1 H 7.063 0.006 3 568 713 55 PHE HD2 H 7.063 0.006 3 569 713 55 PHE HE1 H 7.328 0.007 3 570 713 55 PHE HE2 H 7.328 0.007 3 571 713 55 PHE C C 174.223 0.005 1 572 713 55 PHE CA C 58.149 0.066 1 573 713 55 PHE CB C 41.602 0.085 1 574 713 55 PHE N N 130.119 0.053 1 575 714 56 ASN H H 8.364 0.004 1 576 714 56 ASN HA H 3.898 0.006 1 577 714 56 ASN HB2 H 2.484 0.004 2 578 714 56 ASN HB3 H 2.722 0.006 2 579 714 56 ASN HD21 H 7.204 0.001 2 580 714 56 ASN HD22 H 6.531 0.002 2 581 714 56 ASN C C 173.945 0.015 1 582 714 56 ASN CA C 55.006 0.000 1 583 714 56 ASN CB C 35.962 0.000 1 584 714 56 ASN N N 125.766 0.036 1 585 714 56 ASN ND2 N 113.270 0.021 1 586 715 57 ASP H H 8.536 0.004 1 587 715 57 ASP HA H 4.551 0.005 1 588 715 57 ASP HB2 H 2.656 0.008 2 589 715 57 ASP HB3 H 2.812 0.005 2 590 715 57 ASP C C 174.766 0.009 1 591 715 57 ASP CA C 55.045 0.080 1 592 715 57 ASP CB C 40.577 0.055 1 593 715 57 ASP N N 117.708 0.016 1 594 716 58 GLU H H 7.873 0.004 1 595 716 58 GLU HA H 4.665 0.007 1 596 716 58 GLU HB2 H 1.952 0.006 2 597 716 58 GLU HB3 H 1.952 0.006 2 598 716 58 GLU HG2 H 2.191 0.004 2 599 716 58 GLU HG3 H 2.191 0.004 2 600 716 58 GLU C C 173.786 0.008 1 601 716 58 GLU CA C 54.942 0.000 1 602 716 58 GLU CB C 34.163 0.046 1 603 716 58 GLU CG C 35.790 0.000 1 604 716 58 GLU N N 118.715 0.023 1 605 717 59 VAL H H 8.473 0.003 1 606 717 59 VAL HA H 4.373 0.006 1 607 717 59 VAL HB H 1.922 0.006 1 608 717 59 VAL HG1 H 0.777 0.005 2 609 717 59 VAL HG2 H 0.356 0.005 2 610 717 59 VAL C C 175.325 0.004 1 611 717 59 VAL CA C 61.939 0.157 1 612 717 59 VAL CB C 32.017 0.049 1 613 717 59 VAL CG1 C 22.575 0.063 2 614 717 59 VAL CG2 C 22.575 0.063 2 615 717 59 VAL N N 120.798 0.045 1 616 718 60 LYS H H 8.903 0.005 1 617 718 60 LYS HA H 4.431 0.005 1 618 718 60 LYS HB2 H 1.505 0.007 2 619 718 60 LYS HB3 H 1.505 0.007 2 620 718 60 LYS HG2 H 1.237 0.004 2 621 718 60 LYS HG3 H 1.337 0.002 2 622 718 60 LYS HD2 H 1.591 0.001 2 623 718 60 LYS HD3 H 1.495 0.002 2 624 718 60 LYS HE2 H 2.842 0.005 2 625 718 60 LYS HE3 H 2.842 0.005 2 626 718 60 LYS C C 174.439 0.005 1 627 718 60 LYS CA C 52.809 0.079 1 628 718 60 LYS CB C 33.105 0.045 1 629 718 60 LYS CG C 24.185 0.000 1 630 718 60 LYS CD C 27.790 0.000 1 631 718 60 LYS CE C 41.944 0.000 1 632 718 60 LYS N N 127.136 0.024 1 633 719 61 HIS H H 8.422 0.005 1 634 719 61 HIS HA H 5.223 0.007 1 635 719 61 HIS HB2 H 2.480 0.005 2 636 719 61 HIS HB3 H 2.786 0.005 2 637 719 61 HIS HD2 H 6.972 0.005 1 638 719 61 HIS HE1 H 7.351 0.004 1 639 719 61 HIS C C 175.173 0.030 1 640 719 61 HIS CA C 55.160 0.091 1 641 719 61 HIS CB C 32.882 0.024 1 642 719 61 HIS N N 119.956 0.038 1 643 720 62 ILE H H 9.646 0.019 1 644 720 62 ILE HA H 4.136 0.005 1 645 720 62 ILE HB H 1.515 0.009 1 646 720 62 ILE HG12 H 0.438 0.007 2 647 720 62 ILE HG13 H 0.949 0.005 2 648 720 62 ILE HG2 H 0.713 0.002 1 649 720 62 ILE HD1 H 0.119 0.006 1 650 720 62 ILE C C 175.372 0.000 1 651 720 62 ILE CA C 59.976 0.060 1 652 720 62 ILE CB C 41.028 0.048 1 653 720 62 ILE CG1 C 26.455 0.000 1 654 720 62 ILE CG2 C 18.476 0.002 1 655 720 62 ILE CD1 C 13.936 0.000 1 656 720 62 ILE N N 126.629 0.028 1 657 721 63 LYS H H 8.741 0.005 1 658 721 63 LYS HA H 4.227 0.009 1 659 721 63 LYS HB2 H 1.580 0.000 2 660 721 63 LYS HB3 H 1.758 0.003 2 661 721 63 LYS HG2 H 1.518 0.000 2 662 721 63 LYS HG3 H 1.276 0.001 2 663 721 63 LYS HD2 H 0.946 0.006 2 664 721 63 LYS HD3 H 0.946 0.006 2 665 721 63 LYS HE2 H 2.880 0.004 2 666 721 63 LYS HE3 H 2.880 0.004 2 667 721 63 LYS C C 174.877 0.004 1 668 721 63 LYS CA C 57.540 0.062 1 669 721 63 LYS CB C 33.049 0.002 1 670 721 63 LYS CG C 25.711 0.000 1 671 721 63 LYS N N 127.276 0.036 1 672 722 64 VAL H H 8.166 0.006 1 673 722 64 VAL HA H 4.173 0.008 1 674 722 64 VAL HB H 1.543 0.002 1 675 722 64 VAL HG1 H 0.726 0.004 2 676 722 64 VAL HG2 H 0.621 0.004 2 677 722 64 VAL C C 174.522 0.025 1 678 722 64 VAL CA C 61.495 0.007 1 679 722 64 VAL CB C 30.392 0.000 1 680 722 64 VAL N N 123.343 0.116 1 681 723 65 VAL H H 8.469 0.005 1 682 723 65 VAL HA H 4.146 0.009 1 683 723 65 VAL HB H 1.108 0.010 1 684 723 65 VAL HG1 H 0.812 0.001 2 685 723 65 VAL HG2 H 0.755 0.004 2 686 723 65 VAL C C 174.212 0.001 1 687 723 65 VAL CA C 61.751 0.026 1 688 723 65 VAL CB C 33.279 0.020 1 689 723 65 VAL CG1 C 21.698 0.000 2 690 723 65 VAL CG2 C 21.698 0.000 2 691 723 65 VAL N N 127.934 0.031 1 692 724 66 GLU H H 8.518 0.004 1 693 724 66 GLU HA H 5.156 0.006 1 694 724 66 GLU HB2 H 1.871 0.006 2 695 724 66 GLU HB3 H 2.086 0.006 2 696 724 66 GLU HG2 H 2.076 0.003 2 697 724 66 GLU HG3 H 2.158 0.002 2 698 724 66 GLU C C 175.573 0.045 1 699 724 66 GLU CA C 54.557 0.046 1 700 724 66 GLU CB C 32.441 0.052 1 701 724 66 GLU CG C 36.786 0.000 1 702 724 66 GLU N N 125.632 0.044 1 703 725 67 LYS H H 8.671 0.004 1 704 725 67 LYS HA H 4.452 0.007 1 705 725 67 LYS HB2 H 1.803 0.006 2 706 725 67 LYS HB3 H 1.695 0.004 2 707 725 67 LYS HG2 H 1.359 0.006 2 708 725 67 LYS HG3 H 1.359 0.006 2 709 725 67 LYS HD2 H 1.671 0.007 2 710 725 67 LYS HD3 H 1.671 0.007 2 711 725 67 LYS HE2 H 2.936 0.007 2 712 725 67 LYS HE3 H 2.936 0.007 2 713 725 67 LYS C C 175.624 0.013 1 714 725 67 LYS CA C 56.254 0.060 1 715 725 67 LYS CB C 35.041 0.133 1 716 725 67 LYS CG C 24.562 0.000 1 717 725 67 LYS CD C 28.945 0.000 1 718 725 67 LYS CE C 41.947 0.000 1 719 725 67 LYS N N 125.857 0.032 1 720 726 68 ASP H H 9.485 0.005 1 721 726 68 ASP HA H 4.191 0.003 1 722 726 68 ASP HB2 H 2.898 0.004 2 723 726 68 ASP HB3 H 2.898 0.004 2 724 726 68 ASP C C 174.291 0.031 1 725 726 68 ASP CA C 56.022 0.094 1 726 726 68 ASP CB C 39.391 0.052 1 727 726 68 ASP N N 127.302 0.038 1 728 727 69 ASN H H 8.344 0.003 1 729 727 69 ASN HA H 4.223 0.005 1 730 727 69 ASN HB2 H 2.404 0.003 2 731 727 69 ASN HB3 H 2.578 0.005 2 732 727 69 ASN HD21 H 7.221 0.003 2 733 727 69 ASN HD22 H 6.678 0.002 2 734 727 69 ASN C C 173.825 0.023 1 735 727 69 ASN CA C 54.672 0.068 1 736 727 69 ASN CB C 37.344 0.009 1 737 727 69 ASN N N 110.250 0.026 1 738 727 69 ASN ND2 N 113.027 0.000 1 739 728 70 TRP H H 8.050 0.004 1 740 728 70 TRP HA H 5.316 0.007 1 741 728 70 TRP HB2 H 3.197 0.004 2 742 728 70 TRP HB3 H 3.413 0.005 2 743 728 70 TRP HD1 H 7.229 0.005 1 744 728 70 TRP HE1 H 10.062 0.003 1 745 728 70 TRP HE3 H 7.494 0.005 1 746 728 70 TRP HZ2 H 7.326 0.000 1 747 728 70 TRP HZ3 H 7.014 0.002 1 748 728 70 TRP HH2 H 7.057 0.000 1 749 728 70 TRP C C 174.989 0.032 1 750 728 70 TRP CA C 56.712 0.048 1 751 728 70 TRP CB C 33.343 0.042 1 752 728 70 TRP N N 119.098 0.016 1 753 728 70 TRP NE1 N 129.651 0.000 1 754 729 71 ILE H H 9.298 0.003 1 755 729 71 ILE HA H 5.512 0.005 1 756 729 71 ILE HB H 1.633 0.004 1 757 729 71 ILE HG12 H 0.982 0.008 2 758 729 71 ILE HG13 H 1.382 0.005 2 759 729 71 ILE HG2 H 0.694 0.004 1 760 729 71 ILE HD1 H 0.736 0.004 1 761 729 71 ILE C C 175.265 0.000 1 762 729 71 ILE CA C 58.794 0.046 1 763 729 71 ILE CB C 41.091 0.040 1 764 729 71 ILE CG1 C 28.060 0.000 1 765 729 71 ILE CG2 C 17.166 0.000 1 766 729 71 ILE CD1 C 13.676 0.000 1 767 729 71 ILE N N 121.706 0.067 1 768 730 72 HIS H H 9.024 0.005 1 769 730 72 HIS HA H 5.151 0.006 1 770 730 72 HIS HB2 H 3.414 0.004 2 771 730 72 HIS HB3 H 3.518 0.006 2 772 730 72 HIS HD2 H 6.335 0.004 1 773 730 72 HIS C C 173.774 0.006 1 774 730 72 HIS CA C 56.519 0.080 1 775 730 72 HIS CB C 32.509 0.011 1 776 730 72 HIS N N 121.063 0.030 1 777 731 73 ILE H H 9.425 0.005 1 778 731 73 ILE HA H 4.896 0.007 1 779 731 73 ILE HB H 2.022 0.006 1 780 731 73 ILE HG12 H 1.494 0.006 2 781 731 73 ILE HG13 H 1.494 0.006 2 782 731 73 ILE HG2 H 0.948 0.004 1 783 731 73 ILE HD1 H 0.263 0.007 1 784 731 73 ILE CA C 62.302 0.000 1 785 731 73 ILE CB C 39.387 0.000 1 786 731 73 ILE CG1 C 26.596 0.000 1 787 731 73 ILE CG2 C 19.428 0.000 1 788 731 73 ILE CD1 C 14.006 0.000 1 789 731 73 ILE N N 112.363 0.036 1 790 732 74 THR H H 8.421 0.004 1 791 732 74 THR HA H 4.679 0.003 1 792 732 74 THR HB H 4.166 0.005 1 793 732 74 THR HG2 H 1.147 0.006 1 794 732 74 THR C C 173.467 0.000 1 795 732 74 THR CA C 59.795 0.053 1 796 732 74 THR CB C 69.896 0.074 1 797 732 74 THR CG2 C 21.060 0.000 1 798 732 74 THR N N 117.292 0.050 1 799 733 75 GLU H H 8.615 0.005 1 800 733 75 GLU HA H 2.974 0.004 1 801 733 75 GLU HB2 H 1.724 0.005 2 802 733 75 GLU HB3 H 1.724 0.005 2 803 733 75 GLU HG2 H 1.938 0.006 2 804 733 75 GLU HG3 H 2.031 0.002 2 805 733 75 GLU C C 175.819 0.002 1 806 733 75 GLU CA C 58.898 0.038 1 807 733 75 GLU CB C 28.991 0.052 1 808 733 75 GLU CG C 36.292 0.000 1 809 733 75 GLU N N 123.689 0.033 1 810 734 76 ALA H H 7.654 0.003 1 811 734 76 ALA HA H 3.912 0.005 1 812 734 76 ALA HB H 1.188 0.006 1 813 734 76 ALA C C 177.024 0.002 1 814 734 76 ALA CA C 53.262 0.024 1 815 734 76 ALA CB C 19.797 0.051 1 816 734 76 ALA N N 117.705 0.041 1 817 735 77 LYS H H 7.214 0.004 1 818 735 77 LYS HA H 4.091 0.005 1 819 735 77 LYS HB2 H 1.243 0.002 2 820 735 77 LYS HB3 H 1.401 0.006 2 821 735 77 LYS HG2 H 0.722 0.000 2 822 735 77 LYS HG3 H 0.633 0.002 2 823 735 77 LYS HD2 H 1.117 0.007 2 824 735 77 LYS HD3 H 1.117 0.007 2 825 735 77 LYS HE2 H 2.228 0.005 2 826 735 77 LYS HE3 H 2.228 0.005 2 827 735 77 LYS C C 172.048 0.006 1 828 735 77 LYS CA C 54.373 0.098 1 829 735 77 LYS CB C 33.343 0.031 1 830 735 77 LYS CG C 23.888 0.000 1 831 735 77 LYS CD C 27.741 0.000 1 832 735 77 LYS CE C 41.686 0.000 1 833 735 77 LYS N N 119.239 0.013 1 834 736 78 LYS H H 7.850 0.005 1 835 736 78 LYS HA H 4.737 0.007 1 836 736 78 LYS HB2 H 1.252 0.007 2 837 736 78 LYS HB3 H 1.252 0.007 2 838 736 78 LYS HG2 H 0.712 0.007 2 839 736 78 LYS HG3 H 0.712 0.007 2 840 736 78 LYS HD2 H 0.638 0.000 2 841 736 78 LYS HD3 H 0.863 0.000 2 842 736 78 LYS HE2 H 1.990 0.005 2 843 736 78 LYS HE3 H 1.990 0.005 2 844 736 78 LYS C C 174.901 0.010 1 845 736 78 LYS CA C 54.703 0.057 1 846 736 78 LYS CB C 35.093 0.015 1 847 736 78 LYS CG C 23.976 0.000 1 848 736 78 LYS CD C 28.663 0.000 1 849 736 78 LYS CE C 41.413 0.000 1 850 736 78 LYS N N 123.194 0.027 1 851 737 79 PHE H H 9.079 0.004 1 852 737 79 PHE HA H 4.926 0.006 1 853 737 79 PHE HB2 H 2.763 0.007 2 854 737 79 PHE HB3 H 3.281 0.006 2 855 737 79 PHE HD1 H 7.239 0.007 3 856 737 79 PHE HD2 H 7.239 0.007 3 857 737 79 PHE HE1 H 6.949 0.004 3 858 737 79 PHE HE2 H 6.949 0.004 3 859 737 79 PHE C C 175.500 0.015 1 860 737 79 PHE CA C 56.913 0.054 1 861 737 79 PHE CB C 43.468 0.012 1 862 737 79 PHE N N 117.645 0.061 1 863 738 80 ASP H H 9.332 0.003 1 864 738 80 ASP HA H 4.717 0.005 1 865 738 80 ASP HB2 H 2.619 0.004 2 866 738 80 ASP HB3 H 2.817 0.003 2 867 738 80 ASP C C 176.014 0.002 1 868 738 80 ASP CA C 55.645 0.017 1 869 738 80 ASP CB C 41.720 0.056 1 870 738 80 ASP N N 119.264 0.035 1 871 739 81 SER H H 7.379 0.005 1 872 739 81 SER HA H 4.649 0.003 1 873 739 81 SER HB2 H 3.995 0.009 2 874 739 81 SER HB3 H 4.087 0.008 2 875 739 81 SER HG H 5.331 0.000 1 876 739 81 SER C C 173.719 0.023 1 877 739 81 SER CA C 57.148 0.067 1 878 739 81 SER CB C 66.475 0.023 1 879 739 81 SER N N 108.541 0.021 1 880 740 82 LEU H H 8.939 0.004 1 881 740 82 LEU HA H 3.756 0.005 1 882 740 82 LEU HB2 H 0.961 0.007 2 883 740 82 LEU HB3 H 1.413 0.007 2 884 740 82 LEU HG H 0.941 0.006 1 885 740 82 LEU HD1 H 0.226 0.006 2 886 740 82 LEU HD2 H -0.442 0.004 2 887 740 82 LEU C C 177.267 0.013 1 888 740 82 LEU CA C 57.834 0.000 1 889 740 82 LEU CB C 40.583 0.006 1 890 740 82 LEU CG C 25.974 0.000 1 891 740 82 LEU CD1 C 23.412 0.000 2 892 740 82 LEU CD2 C 22.430 0.000 2 893 740 82 LEU N N 122.926 0.027 1 894 741 83 LEU H H 7.814 0.005 1 895 741 83 LEU HA H 3.775 0.006 1 896 741 83 LEU HB2 H 1.684 0.001 2 897 741 83 LEU HB3 H 1.574 0.002 2 898 741 83 LEU HG H 1.555 0.005 1 899 741 83 LEU HD1 H 0.843 0.007 2 900 741 83 LEU HD2 H 0.843 0.007 2 901 741 83 LEU C C 177.528 0.026 1 902 741 83 LEU CA C 58.139 0.029 1 903 741 83 LEU CB C 41.677 0.085 1 904 741 83 LEU CG C 26.871 0.000 1 905 741 83 LEU CD1 C 24.422 0.000 2 906 741 83 LEU CD2 C 24.422 0.000 2 907 741 83 LEU N N 116.722 0.088 1 908 742 84 GLU H H 7.541 0.004 1 909 742 84 GLU HA H 3.867 0.007 1 910 742 84 GLU HB2 H 2.084 0.005 2 911 742 84 GLU HB3 H 2.244 0.004 2 912 742 84 GLU HG2 H 2.369 0.007 2 913 742 84 GLU HG3 H 2.369 0.007 2 914 742 84 GLU C C 178.282 0.005 1 915 742 84 GLU CA C 59.139 0.000 1 916 742 84 GLU CB C 30.433 0.066 1 917 742 84 GLU CG C 37.273 0.000 1 918 742 84 GLU N N 116.747 0.033 1 919 743 85 LEU H H 7.076 0.004 1 920 743 85 LEU HA H 1.963 0.007 1 921 743 85 LEU HB2 H 1.120 0.005 2 922 743 85 LEU HB3 H 1.633 0.005 2 923 743 85 LEU HG H 1.448 0.008 1 924 743 85 LEU HD1 H 0.924 0.005 2 925 743 85 LEU HD2 H 0.534 0.005 2 926 743 85 LEU C C 177.315 0.006 1 927 743 85 LEU CA C 58.739 0.055 1 928 743 85 LEU CB C 41.715 0.046 1 929 743 85 LEU CD1 C 28.840 0.000 2 930 743 85 LEU CD2 C 24.728 0.000 2 931 743 85 LEU N N 122.157 0.023 1 932 744 86 VAL H H 8.116 0.009 1 933 744 86 VAL HA H 2.790 0.006 1 934 744 86 VAL HB H 1.353 0.005 1 935 744 86 VAL HG1 H -0.113 0.005 2 936 744 86 VAL HG2 H -0.232 0.006 2 937 744 86 VAL C C 177.621 0.012 1 938 744 86 VAL CA C 66.844 0.002 1 939 744 86 VAL CB C 30.965 0.000 1 940 744 86 VAL CG1 C 22.660 0.028 2 941 744 86 VAL CG2 C 19.944 0.000 2 942 744 86 VAL N N 119.754 0.027 1 943 745 87 GLU H H 8.168 0.004 1 944 745 87 GLU HA H 3.715 0.007 1 945 745 87 GLU HB2 H 1.837 0.003 2 946 745 87 GLU HB3 H 1.942 0.005 2 947 745 87 GLU HG2 H 2.081 0.002 2 948 745 87 GLU HG3 H 2.511 0.004 2 949 745 87 GLU C C 179.560 0.007 1 950 745 87 GLU CA C 59.322 0.050 1 951 745 87 GLU CB C 29.086 0.078 1 952 745 87 GLU CG C 36.728 0.000 1 953 745 87 GLU N N 116.169 0.025 1 954 746 88 TYR H H 7.774 0.005 1 955 746 88 TYR HA H 4.093 0.008 1 956 746 88 TYR HB2 H 2.538 0.002 2 957 746 88 TYR HB3 H 2.799 0.005 2 958 746 88 TYR HD1 H 6.864 0.000 3 959 746 88 TYR HD2 H 6.864 0.000 3 960 746 88 TYR HE1 H 6.121 0.003 3 961 746 88 TYR HE2 H 6.121 0.003 3 962 746 88 TYR C C 180.010 0.015 1 963 746 88 TYR CA C 62.594 0.020 1 964 746 88 TYR CB C 38.828 0.018 1 965 746 88 TYR N N 120.022 0.025 1 966 747 89 TYR H H 7.782 0.005 1 967 747 89 TYR HA H 5.055 0.008 1 968 747 89 TYR HB2 H 2.371 0.005 2 969 747 89 TYR HB3 H 3.257 0.006 2 970 747 89 TYR HD1 H 7.169 0.007 3 971 747 89 TYR HD2 H 7.169 0.007 3 972 747 89 TYR HE1 H 6.835 0.000 3 973 747 89 TYR HE2 H 6.835 0.000 3 974 747 89 TYR C C 175.796 0.000 1 975 747 89 TYR CA C 61.137 0.055 1 976 747 89 TYR CB C 36.930 0.059 1 977 747 89 TYR N N 118.480 0.038 1 978 748 90 GLN H H 7.838 0.004 1 979 748 90 GLN HA H 4.389 0.008 1 980 748 90 GLN HB2 H 1.906 0.012 2 981 748 90 GLN HB3 H 2.298 0.008 2 982 748 90 GLN HG2 H 2.528 0.004 2 983 748 90 GLN HG3 H 2.677 0.003 2 984 748 90 GLN HE21 H 7.039 0.002 2 985 748 90 GLN HE22 H 6.537 0.003 2 986 748 90 GLN C C 177.777 0.023 1 987 748 90 GLN CA C 57.717 0.014 1 988 748 90 GLN CB C 28.520 0.074 1 989 748 90 GLN CG C 33.153 0.000 1 990 748 90 GLN N N 118.696 0.044 1 991 748 90 GLN NE2 N 108.691 0.054 1 992 749 91 CYS H H 7.145 0.004 1 993 749 91 CYS HA H 4.602 0.005 1 994 749 91 CYS HB2 H 2.645 0.005 2 995 749 91 CYS HB3 H 2.645 0.005 2 996 749 91 CYS C C 172.887 0.012 1 997 749 91 CYS CA C 57.434 0.053 1 998 749 91 CYS CB C 29.266 0.040 1 999 749 91 CYS N N 111.118 0.036 1 1000 750 92 HIS H H 7.470 0.005 1 1001 750 92 HIS HA H 4.332 0.008 1 1002 750 92 HIS HB2 H 1.999 0.006 2 1003 750 92 HIS HB3 H 2.851 0.009 2 1004 750 92 HIS HD2 H 6.847 0.000 1 1005 750 92 HIS C C 171.842 0.012 1 1006 750 92 HIS CA C 55.077 0.040 1 1007 750 92 HIS CB C 29.376 0.084 1 1008 750 92 HIS N N 120.227 0.015 1 1009 751 93 SER H H 8.404 0.003 1 1010 751 93 SER HA H 3.782 0.005 1 1011 751 93 SER HB2 H 3.615 0.004 2 1012 751 93 SER HB3 H 3.921 0.006 2 1013 751 93 SER C C 176.653 0.011 1 1014 751 93 SER CA C 57.812 0.016 1 1015 751 93 SER CB C 62.783 0.058 1 1016 751 93 SER N N 113.120 0.042 1 1017 752 94 LEU H H 8.553 0.004 1 1018 752 94 LEU HA H 4.069 0.005 1 1019 752 94 LEU HB2 H 2.216 0.006 2 1020 752 94 LEU HB3 H 2.216 0.006 2 1021 752 94 LEU HG H 1.551 0.008 1 1022 752 94 LEU HD1 H 0.495 0.009 2 1023 752 94 LEU HD2 H 0.193 0.007 2 1024 752 94 LEU C C 177.524 0.000 1 1025 752 94 LEU CA C 57.396 0.000 1 1026 752 94 LEU CB C 42.487 0.000 1 1027 752 94 LEU CG C 28.417 0.000 1 1028 752 94 LEU CD1 C 25.613 0.000 2 1029 752 94 LEU CD2 C 24.074 0.000 2 1030 752 94 LEU N N 127.293 0.037 1 1031 753 95 LYS H H 8.303 0.008 1 1032 753 95 LYS HA H 4.328 0.006 1 1033 753 95 LYS HB2 H 1.375 0.006 2 1034 753 95 LYS HB3 H 1.716 0.004 2 1035 753 95 LYS HG2 H 1.235 0.009 2 1036 753 95 LYS HG3 H 1.235 0.009 2 1037 753 95 LYS HD2 H 1.431 0.008 2 1038 753 95 LYS HD3 H 1.431 0.008 2 1039 753 95 LYS HE2 H 2.856 0.006 2 1040 753 95 LYS HE3 H 2.856 0.006 2 1041 753 95 LYS C C 176.426 0.000 1 1042 753 95 LYS CA C 57.554 0.010 1 1043 753 95 LYS CB C 32.174 0.000 1 1044 753 95 LYS CG C 24.315 0.000 1 1045 753 95 LYS CD C 29.351 0.000 1 1046 753 95 LYS CE C 42.084 0.000 1 1047 753 95 LYS N N 122.249 0.050 1 1048 754 96 GLU H H 7.188 0.005 1 1049 754 96 GLU HA H 4.085 0.005 1 1050 754 96 GLU HB2 H 2.143 0.004 2 1051 754 96 GLU HB3 H 2.143 0.004 2 1052 754 96 GLU HG2 H 2.369 0.007 2 1053 754 96 GLU HG3 H 2.501 0.007 2 1054 754 96 GLU C C 176.838 0.008 1 1055 754 96 GLU CA C 58.097 0.022 1 1056 754 96 GLU CB C 29.500 0.061 1 1057 754 96 GLU CG C 34.912 0.000 1 1058 754 96 GLU N N 115.401 0.037 1 1059 755 97 SER H H 7.838 0.003 1 1060 755 97 SER HA H 4.402 0.007 1 1061 755 97 SER HB2 H 3.317 0.005 2 1062 755 97 SER HB3 H 3.317 0.005 2 1063 755 97 SER C C 172.067 0.004 1 1064 755 97 SER CA C 59.448 0.087 1 1065 755 97 SER CB C 65.680 0.030 1 1066 755 97 SER N N 113.852 0.030 1 1067 756 98 PHE H H 8.223 0.003 1 1068 756 98 PHE HA H 4.570 0.006 1 1069 756 98 PHE HB2 H 2.631 0.007 2 1070 756 98 PHE HB3 H 2.909 0.004 2 1071 756 98 PHE HD1 H 7.171 0.004 3 1072 756 98 PHE HD2 H 7.171 0.004 3 1073 756 98 PHE HE1 H 7.159 0.006 3 1074 756 98 PHE HE2 H 7.159 0.006 3 1075 756 98 PHE C C 174.941 0.000 1 1076 756 98 PHE CA C 56.748 0.024 1 1077 756 98 PHE CB C 40.281 0.000 1 1078 756 98 PHE N N 121.742 0.030 1 1079 757 99 LYS H H 8.388 0.003 1 1080 757 99 LYS HA H 4.071 0.004 1 1081 757 99 LYS HB2 H 1.732 0.004 2 1082 757 99 LYS HB3 H 1.732 0.004 2 1083 757 99 LYS HG2 H 1.381 0.004 2 1084 757 99 LYS HG3 H 1.381 0.004 2 1085 757 99 LYS HD2 H 1.624 0.000 2 1086 757 99 LYS HD3 H 1.624 0.000 2 1087 757 99 LYS HE2 H 2.917 0.000 2 1088 757 99 LYS HE3 H 2.917 0.000 2 1089 757 99 LYS C C 176.793 0.003 1 1090 757 99 LYS CA C 59.157 0.064 1 1091 757 99 LYS CB C 32.333 0.072 1 1092 757 99 LYS CG C 24.594 0.000 1 1093 757 99 LYS CD C 28.785 0.000 1 1094 757 99 LYS CE C 41.902 0.000 1 1095 757 99 LYS N N 122.713 0.063 1 1096 758 100 GLN H H 8.662 0.004 1 1097 758 100 GLN HA H 4.161 0.004 1 1098 758 100 GLN HB2 H 1.988 0.004 2 1099 758 100 GLN HB3 H 2.234 0.005 2 1100 758 100 GLN HG2 H 2.341 0.007 2 1101 758 100 GLN HG3 H 2.341 0.007 2 1102 758 100 GLN HE21 H 7.599 0.001 2 1103 758 100 GLN HE22 H 6.922 0.000 2 1104 758 100 GLN C C 175.591 0.007 1 1105 758 100 GLN CA C 56.469 0.004 1 1106 758 100 GLN CB C 27.987 0.020 1 1107 758 100 GLN CG C 34.032 0.000 1 1108 758 100 GLN N N 114.972 0.028 1 1109 758 100 GLN NE2 N 112.168 0.028 1 1110 759 101 LEU H H 7.884 0.004 1 1111 759 101 LEU HA H 3.679 0.004 1 1112 759 101 LEU HB2 H 1.055 0.006 2 1113 759 101 LEU HB3 H 1.429 0.007 2 1114 759 101 LEU HG H 1.204 0.009 1 1115 759 101 LEU HD1 H 0.303 0.002 2 1116 759 101 LEU HD2 H 0.205 0.007 2 1117 759 101 LEU C C 173.228 0.015 1 1118 759 101 LEU CA C 52.325 0.091 1 1119 759 101 LEU CB C 41.512 0.042 1 1120 759 101 LEU CG C 26.144 0.000 1 1121 759 101 LEU CD1 C 25.522 0.000 2 1122 759 101 LEU CD2 C 24.454 0.026 2 1123 759 101 LEU N N 124.472 0.041 1 1124 760 102 ASP H H 6.594 0.005 1 1125 760 102 ASP HA H 4.485 0.005 1 1126 760 102 ASP HB2 H 2.232 0.004 2 1127 760 102 ASP HB3 H 2.967 0.002 2 1128 760 102 ASP C C 173.467 0.029 1 1129 760 102 ASP CA C 52.125 0.000 1 1130 760 102 ASP CB C 39.028 0.094 1 1131 760 102 ASP N N 119.321 0.028 1 1132 761 103 THR H H 7.637 0.004 1 1133 761 103 THR HA H 4.643 0.005 1 1134 761 103 THR HB H 3.956 0.005 1 1135 761 103 THR HG2 H 0.550 0.006 1 1136 761 103 THR C C 172.158 0.005 1 1137 761 103 THR CA C 60.197 0.053 1 1138 761 103 THR CB C 69.046 0.060 1 1139 761 103 THR CG2 C 19.339 0.000 1 1140 761 103 THR N N 117.213 0.025 1 1141 762 104 THR H H 7.284 0.005 1 1142 762 104 THR HA H 4.569 0.005 1 1143 762 104 THR HB H 3.984 0.006 1 1144 762 104 THR HG2 H 0.688 0.004 1 1145 762 104 THR C C 175.698 0.022 1 1146 762 104 THR CA C 60.808 0.053 1 1147 762 104 THR CB C 70.636 0.071 1 1148 762 104 THR CG2 C 21.479 0.000 1 1149 762 104 THR N N 114.193 0.020 1 1150 763 105 LEU H H 8.093 0.007 1 1151 763 105 LEU HA H 3.463 0.005 1 1152 763 105 LEU HB2 H 0.837 0.000 2 1153 763 105 LEU HB3 H 0.837 0.000 2 1154 763 105 LEU HG H 1.049 0.007 1 1155 763 105 LEU HD1 H 0.333 0.005 2 1156 763 105 LEU HD2 H 0.071 0.005 2 1157 763 105 LEU C C 174.348 0.012 1 1158 763 105 LEU CA C 53.982 0.046 1 1159 763 105 LEU CB C 35.683 0.057 1 1160 763 105 LEU CG C 24.954 0.053 1 1161 763 105 LEU CD1 C 22.812 0.000 2 1162 763 105 LEU CD2 C 22.812 0.000 2 1163 763 105 LEU N N 117.473 0.038 1 1164 764 106 LYS H H 7.118 0.007 1 1165 764 106 LYS HA H 3.958 0.006 1 1166 764 106 LYS HB2 H 0.955 0.004 2 1167 764 106 LYS HB3 H 1.265 0.008 2 1168 764 106 LYS HG2 H 0.341 0.005 2 1169 764 106 LYS HG3 H 0.801 0.006 2 1170 764 106 LYS HD2 H 1.376 0.007 2 1171 764 106 LYS HD3 H 1.376 0.007 2 1172 764 106 LYS HE2 H 2.797 0.003 2 1173 764 106 LYS HE3 H 2.797 0.003 2 1174 764 106 LYS C C 176.734 0.014 1 1175 764 106 LYS CA C 59.696 0.058 1 1176 764 106 LYS CB C 35.167 0.025 1 1177 764 106 LYS CG C 24.531 0.000 1 1178 764 106 LYS CD C 29.237 0.000 1 1179 764 106 LYS CE C 41.926 0.000 1 1180 764 106 LYS N N 127.491 0.028 1 1181 765 107 TYR H H 7.848 0.004 1 1182 765 107 TYR HA H 5.464 0.004 1 1183 765 107 TYR HB2 H 3.004 0.005 2 1184 765 107 TYR HB3 H 3.004 0.005 2 1185 765 107 TYR HD1 H 7.068 0.002 1 1186 765 107 TYR HD2 H 7.068 0.002 1 1187 765 107 TYR HE1 H 6.865 0.006 1 1188 765 107 TYR HE2 H 6.865 0.006 1 1189 765 107 TYR C C 172.048 0.000 1 1190 765 107 TYR CA C 52.519 0.000 1 1191 765 107 TYR CB C 40.376 0.000 1 1192 765 107 TYR N N 115.804 0.036 1 1193 766 108 PRO HA H 3.626 0.004 1 1194 766 108 PRO HB2 H 1.859 0.002 2 1195 766 108 PRO HB3 H 1.859 0.002 2 1196 766 108 PRO HD2 H 3.906 0.003 2 1197 766 108 PRO HD3 H 4.247 0.004 2 1198 766 108 PRO C C 180.469 0.005 1 1199 767 109 TYR H H 8.306 0.003 1 1200 767 109 TYR HA H 3.784 0.006 1 1201 767 109 TYR HB2 H 2.407 0.010 2 1202 767 109 TYR HB3 H 2.628 0.009 2 1203 767 109 TYR HD1 H 6.840 0.009 3 1204 767 109 TYR HD2 H 6.840 0.009 3 1205 767 109 TYR HE1 H 6.430 0.005 3 1206 767 109 TYR HE2 H 6.430 0.005 3 1207 767 109 TYR C C 174.575 0.000 1 1208 767 109 TYR CA C 60.986 0.094 1 1209 767 109 TYR CB C 37.626 0.043 1 1210 767 109 TYR N N 122.791 0.049 1 1211 768 110 LYS H H 6.785 0.005 1 1212 768 110 LYS HA H 3.903 0.006 1 1213 768 110 LYS HB2 H 1.437 0.008 2 1214 768 110 LYS HB3 H 1.437 0.008 2 1215 768 110 LYS HG2 H 0.419 0.006 2 1216 768 110 LYS HG3 H 0.705 0.008 2 1217 768 110 LYS HD2 H 1.403 0.001 2 1218 768 110 LYS HD3 H 1.403 0.001 2 1219 768 110 LYS HE2 H 2.831 0.007 2 1220 768 110 LYS HE3 H 2.831 0.007 2 1221 768 110 LYS C C 176.259 0.008 1 1222 768 110 LYS CA C 56.595 0.060 1 1223 768 110 LYS CB C 32.605 0.033 1 1224 768 110 LYS CG C 24.609 0.000 1 1225 768 110 LYS CD C 29.061 0.000 1 1226 768 110 LYS CE C 42.035 0.000 1 1227 768 110 LYS N N 118.817 0.037 1 1228 769 111 SER H H 7.765 0.004 1 1229 769 111 SER HA H 4.317 0.004 1 1230 769 111 SER HB2 H 3.851 0.009 2 1231 769 111 SER HB3 H 3.851 0.009 2 1232 769 111 SER C C 174.092 0.007 1 1233 769 111 SER CA C 58.647 0.042 1 1234 769 111 SER CB C 63.883 0.088 1 1235 769 111 SER N N 114.539 0.025 1 1236 770 112 ARG H H 8.082 0.005 1 1237 770 112 ARG HA H 4.322 0.004 1 1238 770 112 ARG HB2 H 1.650 0.007 2 1239 770 112 ARG HB3 H 1.877 0.004 2 1240 770 112 ARG HG2 H 1.524 0.010 2 1241 770 112 ARG HG3 H 1.524 0.010 2 1242 770 112 ARG HD2 H 3.030 0.009 2 1243 770 112 ARG HD3 H 3.030 0.009 2 1244 770 112 ARG C C 175.130 0.002 1 1245 770 112 ARG CA C 55.664 0.048 1 1246 770 112 ARG CB C 30.880 0.062 1 1247 770 112 ARG CG C 27.006 0.000 1 1248 770 112 ARG CD C 42.936 0.000 1 1249 770 112 ARG N N 122.458 0.020 1 1250 771 113 GLU H H 7.915 0.005 1 1251 771 113 GLU HA H 4.017 0.002 1 1252 771 113 GLU HB2 H 1.794 0.005 2 1253 771 113 GLU HB3 H 1.953 0.003 2 1254 771 113 GLU HG2 H 2.126 0.003 2 1255 771 113 GLU HG3 H 2.126 0.003 2 1256 771 113 GLU C C 181.010 0.000 1 1257 771 113 GLU CA C 58.081 0.000 1 1258 771 113 GLU CB C 30.907 0.000 1 1259 771 113 GLU CG C 36.716 0.000 1 1260 771 113 GLU N N 126.831 0.025 1 stop_ save_