data_19229 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; PHD Domain from Human SHPRH ; _BMRB_accession_number 19229 _BMRB_flat_file_name bmr19229.str _Entry_type original _Submission_date 2013-05-07 _Accession_date 2013-05-07 _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 Machado Luciana ESF . 2 Pustovalova Yulia . . 3 Pozhidaeva Alexandra . . 4 Almeida Fabio CL . 5 Bezsonova Irina . . 6 Korzhnev Dmitry M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 409 "13C chemical shifts" 285 "15N chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-11 update BMRB 'update entry citation' 2013-08-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'PHD domain from human SHPRH.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23907177 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Machado Luciana E.F. . 2 Pustovalova Yulia . . 3 Kile Andrew C. . 4 Pozhidaeva Alexandra . . 5 Cimprich Karlene A. . 6 Almeida Fabio C.L. . 7 Bezsonova Irina . . 8 Korzhnev Dmitry M. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 56 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 393 _Page_last 399 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PHD Domain from Human SHPRH' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SHPRH $SHPRH 'ZINC ION_1' $entity_ZN 'ZINC ION_2' $entity_ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SHPRH _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SHPRH _Molecular_mass 7776.120 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 73 _Mol_residue_sequence ; GSPNSRVDFNTSDYRFECIC GELDQIDRKPRVQCLKCHLW QHAKCVNYDEKNLKIKPFYC PHCLVAMEPVSTR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 644 GLY 2 645 SER 3 646 PRO 4 647 ASN 5 648 SER 6 649 ARG 7 650 VAL 8 651 ASP 9 652 PHE 10 653 ASN 11 654 THR 12 655 SER 13 656 ASP 14 657 TYR 15 658 ARG 16 659 PHE 17 660 GLU 18 661 CYS 19 662 ILE 20 663 CYS 21 664 GLY 22 665 GLU 23 666 LEU 24 667 ASP 25 668 GLN 26 669 ILE 27 670 ASP 28 671 ARG 29 672 LYS 30 673 PRO 31 674 ARG 32 675 VAL 33 676 GLN 34 677 CYS 35 678 LEU 36 679 LYS 37 680 CYS 38 681 HIS 39 682 LEU 40 683 TRP 41 684 GLN 42 685 HIS 43 686 ALA 44 687 LYS 45 688 CYS 46 689 VAL 47 690 ASN 48 691 TYR 49 692 ASP 50 693 GLU 51 694 LYS 52 695 ASN 53 696 LEU 54 697 LYS 55 698 ILE 56 699 LYS 57 700 PRO 58 701 PHE 59 702 TYR 60 703 CYS 61 704 PRO 62 705 HIS 63 706 CYS 64 707 LEU 65 708 VAL 66 709 ALA 67 710 MET 68 711 GLU 69 712 PRO 70 713 VAL 71 714 SER 72 715 THR 73 716 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 2M85 "Phd Domain From Human Shprh" 100.00 73 100.00 100.00 6.81e-47 REF XP_002747128 "PREDICTED: E3 ubiquitin-protein ligase SHPRH [Callithrix jacchus]" 89.04 1684 98.46 98.46 9.33e-37 REF XP_010335830 "PREDICTED: E3 ubiquitin-protein ligase SHPRH isoform X1 [Saimiri boliviensis boliviensis]" 89.04 1682 98.46 100.00 1.97e-37 REF XP_010335831 "PREDICTED: E3 ubiquitin-protein ligase SHPRH isoform X2 [Saimiri boliviensis boliviensis]" 89.04 1573 98.46 100.00 3.26e-37 REF XP_012308223 "PREDICTED: E3 ubiquitin-protein ligase SHPRH [Aotus nancymaae]" 89.04 1508 100.00 100.00 9.68e-38 REF XP_012308230 "PREDICTED: E3 ubiquitin-protein ligase SHPRH [Aotus nancymaae]" 89.04 1508 100.00 100.00 9.68e-38 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SHPRH 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 $SHPRH 'recombinant technology' . Escherichia coli . PGEX-4T3 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 HEPES 50 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 150 mM 'natural abundance' 'ZINC ION' 0.05 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.8 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ 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_TALOS _Saveframe_category software _Name TALOS _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'prediction of backbone torsion angles' 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_ABACUS _Saveframe_category software _Name ABACUS _Version 2.5 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version 2K.2 loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 2.5 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Avance _Field_strength 800 _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_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)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-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _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' 150 . mM pH 7.0 . pH pressure 1 . atm 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 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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_SHPRH_cshifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCACB' '3D HNCO' '3D HCCH-TOCSY' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D CCH-TOCSY' 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 SHPRH _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 1 652 9 PHE HA H 4.460 0.04 1 2 652 9 PHE HB2 H 2.983 0.04 2 3 652 9 PHE HB3 H 2.861 0.04 2 4 652 9 PHE HD1 H 6.825 0.04 3 5 652 9 PHE HD2 H 6.825 0.04 3 6 652 9 PHE HZ H 8.113 0.04 1 7 652 9 PHE H H 7.998 0.04 1 8 652 9 PHE C C 175.323 0.40 1 9 652 9 PHE CA C 57.887 0.40 1 10 652 9 PHE CB C 39.237 0.40 1 11 652 9 PHE CD2 C 132.997 0.40 3 12 652 9 PHE CZ C 136.760 0.40 1 13 652 9 PHE N N 120.577 0.40 1 14 653 10 ASN H H 8.357 0.04 1 15 653 10 ASN HA H 4.588 0.04 1 16 653 10 ASN HB2 H 2.761 0.04 2 17 653 10 ASN HB3 H 2.639 0.04 2 18 653 10 ASN HD21 H 6.829 0.04 2 19 653 10 ASN HD22 H 7.561 0.04 2 20 653 10 ASN C C 175.383 0.40 1 21 653 10 ASN CA C 53.194 0.40 1 22 653 10 ASN CB C 38.813 0.40 1 23 653 10 ASN N N 120.067 0.40 1 24 653 10 ASN ND2 N 113.227 0.40 1 25 654 11 THR H H 8.040 0.04 1 26 654 11 THR HA H 4.260 0.04 1 27 654 11 THR HB H 4.223 0.04 1 28 654 11 THR HG2 H 1.098 0.04 1 29 654 11 THR C C 174.825 0.40 1 30 654 11 THR CA C 61.806 0.40 1 31 654 11 THR CB C 69.645 0.40 1 32 654 11 THR CG2 C 21.472 0.40 1 33 654 11 THR N N 113.812 0.40 1 34 655 12 SER H H 8.277 0.04 1 35 655 12 SER HA H 4.367 0.04 1 36 655 12 SER HB2 H 3.822 0.04 2 37 655 12 SER HB3 H 3.757 0.04 2 38 655 12 SER C C 174.218 0.40 1 39 655 12 SER CA C 58.681 0.40 1 40 655 12 SER CB C 63.586 0.40 1 41 655 12 SER N N 117.231 0.40 1 42 656 13 ASP H H 8.197 0.04 1 43 656 13 ASP HA H 4.531 0.04 1 44 656 13 ASP HB2 H 2.588 0.04 2 45 656 13 ASP HB3 H 2.531 0.04 2 46 656 13 ASP C C 175.250 0.40 1 47 656 13 ASP CA C 54.385 0.40 1 48 656 13 ASP CB C 41.069 0.40 1 49 656 13 ASP N N 121.799 0.40 1 50 657 14 TYR H H 8.023 0.04 1 51 657 14 TYR HA H 4.446 0.04 1 52 657 14 TYR HB2 H 2.870 0.04 2 53 657 14 TYR HB3 H 2.832 0.04 2 54 657 14 TYR HD1 H 6.845 0.04 3 55 657 14 TYR HD2 H 6.845 0.04 3 56 657 14 TYR HE1 H 6.046 0.04 3 57 657 14 TYR HE2 H 6.046 0.04 3 58 657 14 TYR C C 174.607 0.40 1 59 657 14 TYR CA C 58.688 0.40 1 60 657 14 TYR CB C 39.025 0.40 1 61 657 14 TYR CD2 C 133.436 0.40 3 62 657 14 TYR CE2 C 117.521 0.40 3 63 657 14 TYR N N 122.165 0.40 1 64 658 15 ARG H H 8.637 0.04 1 65 658 15 ARG HA H 4.377 0.04 1 66 658 15 ARG HB2 H 1.684 0.04 2 67 658 15 ARG HB3 H 1.661 0.04 2 68 658 15 ARG HG2 H 1.512 0.04 2 69 658 15 ARG HG3 H 1.497 0.04 2 70 658 15 ARG HD2 H 3.134 0.04 2 71 658 15 ARG HD3 H 3.112 0.04 2 72 658 15 ARG C C 172.871 0.40 1 73 658 15 ARG CA C 55.440 0.40 1 74 658 15 ARG CB C 32.262 0.40 1 75 658 15 ARG CG C 27.520 0.40 1 76 658 15 ARG CD C 43.439 0.40 1 77 658 15 ARG N N 128.309 0.40 1 78 659 16 PHE H H 8.551 0.04 1 79 659 16 PHE HA H 4.925 0.04 1 80 659 16 PHE HB2 H 2.893 0.04 2 81 659 16 PHE HB3 H 2.690 0.04 2 82 659 16 PHE HD1 H 6.895 0.04 3 83 659 16 PHE HD2 H 6.895 0.04 3 84 659 16 PHE HE1 H 6.732 0.04 3 85 659 16 PHE HE2 H 6.732 0.04 3 86 659 16 PHE HZ H 7.774 0.04 1 87 659 16 PHE C C 174.558 0.40 1 88 659 16 PHE CA C 56.471 0.40 1 89 659 16 PHE CB C 41.719 0.40 1 90 659 16 PHE CD1 C 132.074 0.40 3 91 659 16 PHE CE1 C 130.276 0.40 3 92 659 16 PHE CZ C 138.043 0.40 1 93 659 16 PHE N N 125.304 0.40 1 94 660 17 GLU H H 7.833 0.04 1 95 660 17 GLU HA H 3.954 0.04 1 96 660 17 GLU HB2 H 1.821 0.04 2 97 660 17 GLU HB3 H 1.813 0.04 2 98 660 17 GLU HG2 H 1.982 0.04 2 99 660 17 GLU HG3 H 1.901 0.04 2 100 660 17 GLU C C 172.361 0.40 1 101 660 17 GLU CA C 56.471 0.40 1 102 660 17 GLU CB C 31.644 0.40 1 103 660 17 GLU CG C 36.258 0.40 1 104 660 17 GLU N N 128.804 0.40 1 105 661 18 CYS H H 8.356 0.04 1 106 661 18 CYS HA H 4.358 0.04 1 107 661 18 CYS HB2 H 3.821 0.04 2 108 661 18 CYS HB3 H 3.759 0.04 2 109 661 18 CYS C C 176.221 0.40 1 110 661 18 CYS CA C 59.045 0.40 1 111 661 18 CYS CB C 30.839 0.40 1 112 661 18 CYS N N 127.001 0.40 1 113 662 19 ILE H H 8.075 0.04 1 114 662 19 ILE HA H 4.128 0.04 1 115 662 19 ILE HB H 2.001 0.04 1 116 662 19 ILE HG12 H 1.188 0.04 2 117 662 19 ILE HG13 H 1.395 0.04 2 118 662 19 ILE HG2 H 0.984 0.04 1 119 662 19 ILE HD1 H 0.853 0.04 1 120 662 19 ILE C C 176.439 0.40 1 121 662 19 ILE CA C 63.306 0.40 1 122 662 19 ILE CB C 38.462 0.40 1 123 662 19 ILE CG1 C 27.410 0.40 1 124 662 19 ILE CG2 C 18.375 0.40 1 125 662 19 ILE CD1 C 14.175 0.40 1 126 662 19 ILE N N 127.765 0.40 1 127 663 20 CYS H H 7.661 0.04 1 128 663 20 CYS HA H 4.538 0.04 1 129 663 20 CYS HB2 H 3.376 0.04 2 130 663 20 CYS HB3 H 3.228 0.04 2 131 663 20 CYS C C 177.046 0.40 1 132 663 20 CYS CA C 58.892 0.40 1 133 663 20 CYS CB C 30.994 0.40 1 134 663 20 CYS N N 120.000 0.40 1 135 664 21 GLY H H 7.855 0.04 1 136 664 21 GLY HA2 H 3.842 0.04 2 137 664 21 GLY HA3 H 4.058 0.04 2 138 664 21 GLY C C 173.818 0.40 1 139 664 21 GLY CA C 45.859 0.40 1 140 664 21 GLY N N 110.372 0.40 1 141 665 22 GLU H H 8.276 0.04 1 142 665 22 GLU HA H 4.353 0.04 1 143 665 22 GLU HB2 H 2.207 0.04 2 144 665 22 GLU HB3 H 2.112 0.04 2 145 665 22 GLU HG2 H 2.356 0.04 2 146 665 22 GLU HG3 H 2.212 0.04 2 147 665 22 GLU C C 175.990 0.40 1 148 665 22 GLU CA C 56.286 0.40 1 149 665 22 GLU CB C 31.276 0.40 1 150 665 22 GLU CG C 36.665 0.40 1 151 665 22 GLU N N 122.002 0.40 1 152 666 23 LEU H H 8.341 0.04 1 153 666 23 LEU HA H 4.349 0.04 1 154 666 23 LEU HB2 H 1.534 0.04 2 155 666 23 LEU HB3 H 1.520 0.04 2 156 666 23 LEU HG H 1.611 0.04 1 157 666 23 LEU HD1 H 0.839 0.04 2 158 666 23 LEU HD2 H 0.837 0.04 2 159 666 23 LEU C C 176.816 0.40 1 160 666 23 LEU CA C 54.595 0.40 1 161 666 23 LEU CB C 42.549 0.40 1 162 666 23 LEU CG C 27.181 0.40 1 163 666 23 LEU CD1 C 24.851 0.40 2 164 666 23 LEU CD2 C 23.388 0.40 2 165 666 23 LEU N N 122.355 0.40 1 166 667 24 ASP H H 8.325 0.04 1 167 667 24 ASP HA H 4.046 0.04 1 168 667 24 ASP HB2 H 2.552 0.04 2 169 667 24 ASP HB3 H 2.343 0.04 2 170 667 24 ASP C C 175.432 0.40 1 171 667 24 ASP CA C 54.172 0.40 1 172 667 24 ASP CB C 41.069 0.40 1 173 667 24 ASP N N 121.075 0.40 1 174 668 25 GLN H H 8.083 0.04 1 175 668 25 GLN HA H 4.197 0.04 1 176 668 25 GLN HB2 H 1.939 0.04 2 177 668 25 GLN HB3 H 1.871 0.04 2 178 668 25 GLN HG2 H 2.173 0.04 2 179 668 25 GLN HG3 H 2.093 0.04 2 180 668 25 GLN HE21 H 7.506 0.04 2 181 668 25 GLN HE22 H 6.776 0.04 2 182 668 25 GLN C C 175.420 0.40 1 183 668 25 GLN CA C 55.225 0.40 1 184 668 25 GLN CB C 30.149 0.40 1 185 668 25 GLN CG C 33.345 0.40 1 186 668 25 GLN N N 121.978 0.40 1 187 668 25 GLN NE2 N 112.651 0.40 1 188 669 26 ILE H H 8.155 0.04 1 189 669 26 ILE HA H 3.878 0.04 1 190 669 26 ILE HB H 1.704 0.04 1 191 669 26 ILE HG12 H 1.293 0.04 2 192 669 26 ILE HG13 H 1.285 0.04 2 193 669 26 ILE HG2 H 0.702 0.04 1 194 669 26 ILE HD1 H 0.641 0.04 1 195 669 26 ILE C C 175.347 0.40 1 196 669 26 ILE CA C 61.499 0.40 1 197 669 26 ILE CB C 37.123 0.40 1 198 669 26 ILE CG1 C 27.317 0.40 1 199 669 26 ILE CG2 C 17.296 0.40 1 200 669 26 ILE CD1 C 12.638 0.40 1 201 669 26 ILE N N 120.079 0.40 1 202 670 27 ASP H H 7.992 0.04 1 203 670 27 ASP HA H 4.426 0.04 1 204 670 27 ASP HB2 H 2.700 0.04 2 205 670 27 ASP HB3 H 2.511 0.04 2 206 670 27 ASP C C 176.124 0.40 1 207 670 27 ASP CA C 53.609 0.40 1 208 670 27 ASP CB C 41.139 0.40 1 209 670 27 ASP N N 123.410 0.40 1 210 671 28 ARG H H 8.274 0.04 1 211 671 28 ARG HA H 4.169 0.04 1 212 671 28 ARG HB2 H 1.898 0.04 2 213 671 28 ARG HB3 H 1.648 0.04 2 214 671 28 ARG HG2 H 1.742 0.04 2 215 671 28 ARG HG3 H 1.431 0.04 2 216 671 28 ARG HD2 H 3.040 0.04 2 217 671 28 ARG HD3 H 2.931 0.04 2 218 671 28 ARG C C 176.476 0.40 1 219 671 28 ARG CA C 56.038 0.40 1 220 671 28 ARG CB C 29.552 0.40 1 221 671 28 ARG CG C 27.113 0.40 1 222 671 28 ARG CD C 43.032 0.40 1 223 671 28 ARG N N 118.285 0.40 1 224 672 29 LYS H H 8.060 0.04 1 225 672 29 LYS HA H 4.486 0.04 1 226 672 29 LYS HB2 H 1.702 0.04 2 227 672 29 LYS HB3 H 1.683 0.04 2 228 672 29 LYS HG2 H 1.264 0.04 2 229 672 29 LYS HG3 H 1.224 0.04 2 230 672 29 LYS HD2 H 1.633 0.04 2 231 672 29 LYS HD3 H 1.552 0.04 2 232 672 29 LYS HE2 H 2.585 0.04 2 233 672 29 LYS HE3 H 2.529 0.04 2 234 672 29 LYS CA C 54.947 0.40 1 235 672 29 LYS CB C 32.262 0.40 1 236 672 29 LYS CG C 25.284 0.40 1 237 672 29 LYS CD C 29.213 0.40 1 238 672 29 LYS CE C 41.302 0.40 1 239 672 29 LYS N N 122.196 0.40 1 240 673 30 PRO HA H 4.398 0.04 1 241 673 30 PRO HB2 H 1.818 0.04 2 242 673 30 PRO HB3 H 2.407 0.04 2 243 673 30 PRO HG2 H 1.999 0.04 2 244 673 30 PRO HG3 H 2.120 0.04 2 245 673 30 PRO HD2 H 3.961 0.04 2 246 673 30 PRO HD3 H 3.706 0.04 2 247 673 30 PRO C C 177.204 0.40 1 248 673 30 PRO CA C 63.964 0.40 1 249 673 30 PRO CB C 32.538 0.40 1 250 673 30 PRO CG C 27.723 0.40 1 251 673 30 PRO CD C 50.972 0.40 1 252 674 31 ARG H H 8.982 0.04 1 253 674 31 ARG HA H 5.488 0.04 1 254 674 31 ARG HB2 H 2.207 0.04 2 255 674 31 ARG HB3 H 1.860 0.04 2 256 674 31 ARG HG2 H 1.979 0.04 2 257 674 31 ARG HG3 H 1.490 0.04 2 258 674 31 ARG HD2 H 2.796 0.04 2 259 674 31 ARG HD3 H 2.774 0.04 2 260 674 31 ARG C C 174.473 0.40 1 261 674 31 ARG CA C 54.984 0.40 1 262 674 31 ARG CB C 35.552 0.40 1 263 674 31 ARG CG C 27.587 0.40 1 264 674 31 ARG CD C 43.981 0.40 1 265 674 31 ARG N N 123.076 0.40 1 266 675 32 VAL H H 9.109 0.04 1 267 675 32 VAL HA H 4.450 0.04 1 268 675 32 VAL HB H 1.250 0.04 1 269 675 32 VAL HG1 H -0.264 0.04 2 270 675 32 VAL HG2 H -0.050 0.04 2 271 675 32 VAL C C 171.342 0.40 1 272 675 32 VAL CA C 59.526 0.40 1 273 675 32 VAL CB C 35.310 0.40 1 274 675 32 VAL CG1 C 19.286 0.40 2 275 675 32 VAL CG2 C 19.519 0.40 2 276 675 32 VAL N N 116.941 0.40 1 277 676 33 GLN H H 7.755 0.04 1 278 676 33 GLN HA H 4.053 0.04 1 279 676 33 GLN HB2 H 2.544 0.04 2 280 676 33 GLN HB3 H 0.833 0.04 2 281 676 33 GLN HG2 H 2.750 0.04 2 282 676 33 GLN HG3 H 1.311 0.04 2 283 676 33 GLN HE21 H 7.312 0.04 2 284 676 33 GLN HE22 H 7.157 0.04 2 285 676 33 GLN C C 174.910 0.40 1 286 676 33 GLN CA C 53.209 0.40 1 287 676 33 GLN CB C 29.100 0.40 1 288 676 33 GLN CG C 32.599 0.40 1 289 676 33 GLN N N 126.293 0.40 1 290 676 33 GLN NE2 N 112.417 0.40 1 291 677 34 CYS H H 8.366 0.04 1 292 677 34 CYS HA H 4.073 0.04 1 293 677 34 CYS HB2 H 3.092 0.04 2 294 677 34 CYS HB3 H 2.559 0.04 2 295 677 34 CYS C C 177.471 0.40 1 296 677 34 CYS CA C 59.449 0.40 1 297 677 34 CYS CB C 30.727 0.40 1 298 677 34 CYS N N 128.217 0.40 1 299 678 35 LEU H H 8.304 0.04 1 300 678 35 LEU HA H 3.838 0.04 1 301 678 35 LEU HB2 H 1.199 0.04 2 302 678 35 LEU HB3 H 1.270 0.04 2 303 678 35 LEU HG H 1.180 0.04 1 304 678 35 LEU HD1 H 0.701 0.04 2 305 678 35 LEU HD2 H 0.730 0.04 2 306 678 35 LEU C C 176.718 0.40 1 307 678 35 LEU CA C 56.849 0.40 1 308 678 35 LEU CB C 42.054 0.40 1 309 678 35 LEU CG C 29.149 0.40 1 310 678 35 LEU CD1 C 23.604 0.40 2 311 678 35 LEU CD2 C 25.177 0.40 2 312 678 35 LEU N N 131.279 0.40 1 313 679 36 LYS H H 8.752 0.04 1 314 679 36 LYS HA H 4.335 0.04 1 315 679 36 LYS HB2 H 1.637 0.04 2 316 679 36 LYS HB3 H 1.630 0.04 2 317 679 36 LYS HG2 H 1.268 0.04 2 318 679 36 LYS HG3 H 1.212 0.04 2 319 679 36 LYS HD2 H 1.556 0.04 2 320 679 36 LYS HD3 H 1.549 0.04 2 321 679 36 LYS HE2 H 2.893 0.04 2 322 679 36 LYS HE3 H 2.770 0.04 2 323 679 36 LYS C C 176.160 0.40 1 324 679 36 LYS CA C 57.986 0.40 1 325 679 36 LYS CB C 33.037 0.40 1 326 679 36 LYS CG C 25.352 0.40 1 327 679 36 LYS CD C 28.536 0.40 1 328 679 36 LYS CE C 41.948 0.40 1 329 679 36 LYS N N 120.707 0.40 1 330 680 37 CYS H H 8.230 0.04 1 331 680 37 CYS HA H 4.466 0.04 1 332 680 37 CYS HB2 H 2.979 0.04 2 333 680 37 CYS HB3 H 2.408 0.04 2 334 680 37 CYS C C 176.306 0.40 1 335 680 37 CYS CA C 59.174 0.40 1 336 680 37 CYS CB C 31.346 0.40 1 337 680 37 CYS N N 118.211 0.40 1 338 681 38 HIS H H 7.149 0.04 1 339 681 38 HIS HA H 4.204 0.04 1 340 681 38 HIS HB2 H 3.088 0.04 2 341 681 38 HIS HB3 H 3.471 0.04 2 342 681 38 HIS C C 173.478 0.40 1 343 681 38 HIS CA C 56.990 0.40 1 344 681 38 HIS CB C 26.556 0.40 1 345 681 38 HIS N N 113.392 0.40 1 346 682 39 LEU H H 8.172 0.04 1 347 682 39 LEU HA H 4.295 0.04 1 348 682 39 LEU HB2 H 1.798 0.04 2 349 682 39 LEU HB3 H 1.359 0.04 2 350 682 39 LEU HG H 1.591 0.04 1 351 682 39 LEU HD1 H 0.799 0.04 2 352 682 39 LEU HD2 H 0.764 0.04 2 353 682 39 LEU C C 176.670 0.40 1 354 682 39 LEU CA C 56.227 0.40 1 355 682 39 LEU CB C 44.035 0.40 1 356 682 39 LEU CG C 27.005 0.40 1 357 682 39 LEU CD1 C 25.224 0.40 2 358 682 39 LEU CD2 C 24.501 0.40 2 359 682 39 LEU N N 124.066 0.40 1 360 683 40 TRP H H 8.666 0.04 1 361 683 40 TRP HA H 5.091 0.04 1 362 683 40 TRP HB2 H 3.066 0.04 2 363 683 40 TRP HB3 H 2.991 0.04 2 364 683 40 TRP HD1 H 7.022 0.04 1 365 683 40 TRP HE1 H 10.143 0.04 1 366 683 40 TRP HE3 H 7.130 0.04 1 367 683 40 TRP HZ2 H 7.321 0.04 1 368 683 40 TRP HZ3 H 6.827 0.04 1 369 683 40 TRP HH2 H 7.073 0.04 1 370 683 40 TRP C C 174.133 0.40 1 371 683 40 TRP CA C 56.723 0.40 1 372 683 40 TRP CB C 31.814 0.40 1 373 683 40 TRP CD1 C 129.235 0.40 1 374 683 40 TRP CE3 C 120.012 0.40 1 375 683 40 TRP CZ2 C 115.306 0.40 1 376 683 40 TRP CZ3 C 121.592 0.40 1 377 683 40 TRP CH2 C 124.434 0.40 1 378 683 40 TRP N N 124.208 0.40 1 379 683 40 TRP NE1 N 131.386 0.40 1 380 684 41 GLN H H 8.655 0.04 1 381 684 41 GLN HA H 3.965 0.04 1 382 684 41 GLN HB2 H 1.934 0.04 2 383 684 41 GLN HB3 H 1.711 0.04 2 384 684 41 GLN HG2 H 1.937 0.04 2 385 684 41 GLN HG3 H 2.178 0.04 2 386 684 41 GLN HE21 H 6.749 0.04 2 387 684 41 GLN HE22 H 7.522 0.04 2 388 684 41 GLN C C 176.002 0.40 1 389 684 41 GLN CA C 54.595 0.40 1 390 684 41 GLN CB C 32.755 0.40 1 391 684 41 GLN CG C 33.884 0.40 1 392 684 41 GLN N N 114.943 0.40 1 393 684 41 GLN NE2 N 112.346 0.40 1 394 685 42 HIS H H 9.487 0.04 1 395 685 42 HIS HA H 5.011 0.04 1 396 685 42 HIS HB2 H 4.112 0.04 2 397 685 42 HIS HB3 H 3.417 0.04 2 398 685 42 HIS C C 175.990 0.40 1 399 685 42 HIS CA C 58.024 0.40 1 400 685 42 HIS CB C 31.454 0.40 1 401 685 42 HIS N N 121.485 0.40 1 402 686 43 ALA H H 8.436 0.04 1 403 686 43 ALA HA H 3.702 0.04 1 404 686 43 ALA HB H 1.353 0.04 1 405 686 43 ALA C C 179.000 0.40 1 406 686 43 ALA CA C 55.158 0.40 1 407 686 43 ALA CB C 17.858 0.40 1 408 686 43 ALA N N 125.728 0.40 1 409 687 44 LYS H H 9.407 0.04 1 410 687 44 LYS HA H 4.124 0.04 1 411 687 44 LYS HB2 H 1.871 0.04 2 412 687 44 LYS HB3 H 1.713 0.04 2 413 687 44 LYS HG2 H 1.410 0.04 2 414 687 44 LYS HG3 H 1.387 0.04 2 415 687 44 LYS HD2 H 1.653 0.04 2 416 687 44 LYS HD3 H 1.583 0.04 2 417 687 44 LYS HE2 H 2.888 0.04 2 418 687 44 LYS HE3 H 2.775 0.04 2 419 687 44 LYS C C 180.129 0.40 1 420 687 44 LYS CA C 58.681 0.40 1 421 687 44 LYS CB C 32.262 0.40 1 422 687 44 LYS CG C 24.810 0.40 1 423 687 44 LYS CD C 28.807 0.40 1 424 687 44 LYS CE C 42.206 0.40 1 425 687 44 LYS N N 116.216 0.40 1 426 688 45 CYS H H 6.702 0.04 1 427 688 45 CYS HA H 3.929 0.04 1 428 688 45 CYS HB2 H 2.998 0.04 2 429 688 45 CYS HB3 H 2.827 0.04 2 430 688 45 CYS C C 176.439 0.40 1 431 688 45 CYS CA C 62.584 0.40 1 432 688 45 CYS CB C 30.149 0.40 1 433 688 45 CYS N N 117.136 0.40 1 434 689 46 VAL H H 6.932 0.04 1 435 689 46 VAL HA H 4.414 0.04 1 436 689 46 VAL HB H 2.552 0.04 1 437 689 46 VAL HG1 H 0.868 0.04 2 438 689 46 VAL HG2 H 0.612 0.04 2 439 689 46 VAL C C 175.007 0.40 1 440 689 46 VAL CA C 60.160 0.40 1 441 689 46 VAL CB C 30.924 0.40 1 442 689 46 VAL CG1 C 21.620 0.40 2 443 689 46 VAL CG2 C 18.646 0.40 2 444 689 46 VAL N N 106.705 0.40 1 445 690 47 ASN H H 7.770 0.04 1 446 690 47 ASN HA H 4.266 0.04 1 447 690 47 ASN HB2 H 2.701 0.04 2 448 690 47 ASN HB3 H 3.036 0.04 2 449 690 47 ASN HD21 H 6.916 0.04 2 450 690 47 ASN HD22 H 6.759 0.04 2 451 690 47 ASN C C 173.405 0.40 1 452 690 47 ASN CA C 54.147 0.40 1 453 690 47 ASN CB C 37.094 0.40 1 454 690 47 ASN N N 117.807 0.40 1 455 690 47 ASN ND2 N 111.373 0.40 1 456 691 48 TYR H H 8.271 0.04 1 457 691 48 TYR HA H 4.440 0.04 1 458 691 48 TYR HB2 H 2.565 0.04 2 459 691 48 TYR HB3 H 2.421 0.04 2 460 691 48 TYR HD1 H 6.844 0.04 3 461 691 48 TYR HD2 H 6.844 0.04 3 462 691 48 TYR HE1 H 6.643 0.04 3 463 691 48 TYR HE2 H 6.643 0.04 3 464 691 48 TYR C C 174.073 0.40 1 465 691 48 TYR CA C 57.695 0.40 1 466 691 48 TYR CB C 40.575 0.40 1 467 691 48 TYR CD1 C 132.920 0.40 3 468 691 48 TYR CE1 C 118.473 0.40 3 469 691 48 TYR N N 120.010 0.40 1 470 692 49 ASP H H 7.799 0.04 1 471 692 49 ASP HA H 4.365 0.04 1 472 692 49 ASP HB2 H 2.517 0.04 2 473 692 49 ASP HB3 H 2.303 0.04 2 474 692 49 ASP C C 175.663 0.40 1 475 692 49 ASP CA C 52.834 0.40 1 476 692 49 ASP CB C 41.374 0.40 1 477 692 49 ASP N N 126.612 0.40 1 478 693 50 GLU H H 8.792 0.04 1 479 693 50 GLU HA H 3.924 0.04 1 480 693 50 GLU HB2 H 2.015 0.04 2 481 693 50 GLU HB3 H 1.971 0.04 2 482 693 50 GLU HG2 H 2.235 0.04 2 483 693 50 GLU HG3 H 2.127 0.04 2 484 693 50 GLU C C 177.119 0.40 1 485 693 50 GLU CA C 58.188 0.40 1 486 693 50 GLU CB C 29.097 0.40 1 487 693 50 GLU CG C 36.055 0.40 1 488 693 50 GLU N N 125.198 0.40 1 489 694 51 LYS H H 8.294 0.04 1 490 694 51 LYS HA H 4.070 0.04 1 491 694 51 LYS HB2 H 1.733 0.04 2 492 694 51 LYS HB3 H 1.696 0.04 2 493 694 51 LYS HG2 H 1.426 0.04 2 494 694 51 LYS HG3 H 1.482 0.04 2 495 694 51 LYS HD2 H 1.601 0.04 2 496 694 51 LYS HD3 H 1.699 0.04 2 497 694 51 LYS HE2 H 3.074 0.04 2 498 694 51 LYS HE3 H 2.890 0.04 2 499 694 51 LYS C C 177.168 0.40 1 500 694 51 LYS CA C 57.554 0.40 1 501 694 51 LYS CB C 31.487 0.40 1 502 694 51 LYS CG C 24.810 0.40 1 503 694 51 LYS CD C 27.044 0.40 1 504 694 51 LYS CE C 43.303 0.40 1 505 694 51 LYS N N 120.048 0.40 1 506 695 52 ASN H H 7.809 0.04 1 507 695 52 ASN HA H 4.610 0.04 1 508 695 52 ASN HB2 H 2.760 0.04 2 509 695 52 ASN HB3 H 2.500 0.04 2 510 695 52 ASN HD21 H 6.852 0.04 2 511 695 52 ASN HD22 H 7.521 0.04 2 512 695 52 ASN C C 175.517 0.40 1 513 695 52 ASN CA C 52.975 0.40 1 514 695 52 ASN CB C 38.673 0.40 1 515 695 52 ASN N N 117.271 0.40 1 516 695 52 ASN ND2 N 112.914 0.40 1 517 696 53 LEU H H 7.764 0.04 1 518 696 53 LEU HA H 4.208 0.04 1 519 696 53 LEU HB2 H 1.703 0.04 2 520 696 53 LEU HB3 H 1.543 0.04 2 521 696 53 LEU HG H 1.518 0.04 1 522 696 53 LEU HD1 H 0.942 0.04 2 523 696 53 LEU HD2 H 0.897 0.04 2 524 696 53 LEU C C 177.823 0.40 1 525 696 53 LEU CA C 57.202 0.40 1 526 696 53 LEU CB C 42.125 0.40 1 527 696 53 LEU CG C 27.046 0.40 1 528 696 53 LEU CD1 C 25.081 0.40 2 529 696 53 LEU CD2 C 23.794 0.40 2 530 696 53 LEU N N 122.015 0.40 1 531 697 54 LYS H H 8.277 0.04 1 532 697 54 LYS HA H 4.137 0.04 1 533 697 54 LYS HB2 H 1.730 0.04 2 534 697 54 LYS HB3 H 1.806 0.04 2 535 697 54 LYS HG2 H 1.387 0.04 2 536 697 54 LYS HG3 H 1.297 0.04 2 537 697 54 LYS HD2 H 1.591 0.04 2 538 697 54 LYS HD3 H 1.615 0.04 2 539 697 54 LYS HE2 H 2.929 0.04 2 540 697 54 LYS HE3 H 2.899 0.04 2 541 697 54 LYS C C 176.536 0.40 1 542 697 54 LYS CA C 56.957 0.40 1 543 697 54 LYS CB C 32.051 0.40 1 544 697 54 LYS CG C 25.013 0.40 1 545 697 54 LYS CD C 28.875 0.40 1 546 697 54 LYS CE C 42.084 0.40 1 547 697 54 LYS N N 116.437 0.40 1 548 698 55 ILE H H 7.650 0.04 1 549 698 55 ILE HA H 4.067 0.04 1 550 698 55 ILE HB H 1.793 0.04 1 551 698 55 ILE HG12 H 1.064 0.04 2 552 698 55 ILE HG13 H 1.366 0.04 2 553 698 55 ILE HG2 H 0.815 0.04 1 554 698 55 ILE HD1 H 0.769 0.04 1 555 698 55 ILE C C 175.700 0.40 1 556 698 55 ILE CA C 61.827 0.40 1 557 698 55 ILE CB C 39.166 0.40 1 558 698 55 ILE CG1 C 27.321 0.40 1 559 698 55 ILE CG2 C 17.587 0.40 1 560 698 55 ILE CD1 C 12.956 0.40 1 561 698 55 ILE N N 117.807 0.40 1 562 699 56 LYS H H 8.121 0.04 1 563 699 56 LYS HA H 4.755 0.04 1 564 699 56 LYS HB2 H 1.828 0.04 2 565 699 56 LYS HB3 H 1.723 0.04 2 566 699 56 LYS HG2 H 1.297 0.04 2 567 699 56 LYS HG3 H 1.388 0.04 2 568 699 56 LYS HD2 H 1.591 0.04 2 569 699 56 LYS HD3 H 1.639 0.04 2 570 699 56 LYS HE2 H 2.890 0.04 2 571 699 56 LYS HE3 H 2.929 0.04 2 572 699 56 LYS CA C 53.397 0.40 1 573 699 56 LYS CB C 33.601 0.40 1 574 699 56 LYS CG C 24.607 0.40 1 575 699 56 LYS CD C 29.281 0.40 1 576 699 56 LYS CE C 42.228 0.40 1 577 699 56 LYS N N 123.286 0.40 1 578 700 57 PRO HA H 4.250 0.04 1 579 700 57 PRO HB2 H 1.502 0.04 2 580 700 57 PRO HB3 H 2.084 0.04 2 581 700 57 PRO HG2 H 0.703 0.04 2 582 700 57 PRO HG3 H 1.920 0.04 2 583 700 57 PRO HD2 H 3.649 0.04 2 584 700 57 PRO HD3 H 3.753 0.04 2 585 700 57 PRO C C 175.213 0.40 1 586 700 57 PRO CA C 62.800 0.40 1 587 700 57 PRO CB C 32.722 0.40 1 588 700 57 PRO CG C 27.250 0.40 1 589 700 57 PRO CD C 50.699 0.40 1 590 701 58 PHE H H 8.042 0.04 1 591 701 58 PHE HA H 4.247 0.04 1 592 701 58 PHE HB2 H 2.314 0.04 2 593 701 58 PHE HB3 H 2.164 0.04 2 594 701 58 PHE HD1 H 6.627 0.04 3 595 701 58 PHE HD2 H 6.627 0.04 3 596 701 58 PHE HE1 H 7.227 0.04 3 597 701 58 PHE HE2 H 7.227 0.04 3 598 701 58 PHE HZ H 7.997 0.04 1 599 701 58 PHE C C 171.657 0.40 1 600 701 58 PHE CA C 58.140 0.40 1 601 701 58 PHE CB C 39.448 0.40 1 602 701 58 PHE CD1 C 131.538 0.40 3 603 701 58 PHE CE1 C 131.787 0.40 3 604 701 58 PHE CZ C 137.536 0.40 1 605 701 58 PHE N N 122.959 0.40 1 606 702 59 TYR H H 6.754 0.04 1 607 702 59 TYR HA H 5.030 0.04 1 608 702 59 TYR HB2 H 2.395 0.04 2 609 702 59 TYR HB3 H 2.227 0.04 2 610 702 59 TYR HD1 H 6.817 0.04 3 611 702 59 TYR HD2 H 6.817 0.04 3 612 702 59 TYR HE1 H 6.458 0.04 3 613 702 59 TYR HE2 H 6.458 0.04 3 614 702 59 TYR C C 173.915 0.40 1 615 702 59 TYR CA C 54.806 0.40 1 616 702 59 TYR CB C 41.069 0.40 1 617 702 59 TYR CD2 C 133.182 0.40 3 618 702 59 TYR CE2 C 117.549 0.40 3 619 702 59 TYR N N 123.854 0.40 1 620 703 60 CYS H H 9.298 0.04 1 621 703 60 CYS HA H 4.253 0.04 1 622 703 60 CYS HB2 H 3.368 0.04 2 623 703 60 CYS HB3 H 2.544 0.04 2 624 703 60 CYS CA C 57.300 0.40 1 625 703 60 CYS CB C 28.951 0.40 1 626 703 60 CYS N N 124.963 0.40 1 627 704 61 PRO HA H 4.047 0.04 1 628 704 61 PRO HB2 H 1.615 0.04 2 629 704 61 PRO HB3 H 2.273 0.04 2 630 704 61 PRO HG2 H 1.995 0.04 2 631 704 61 PRO HG3 H 1.335 0.04 2 632 704 61 PRO HD2 H 3.835 0.04 2 633 704 61 PRO HD3 H 3.712 0.04 2 634 704 61 PRO C C 178.818 0.40 1 635 704 61 PRO CA C 65.651 0.40 1 636 704 61 PRO CB C 31.991 0.40 1 637 704 61 PRO CG C 27.835 0.40 1 638 704 61 PRO CD C 50.361 0.40 1 639 705 62 HIS H H 7.843 0.04 1 640 705 62 HIS HA H 4.282 0.04 1 641 705 62 HIS HB2 H 3.163 0.04 2 642 705 62 HIS HB3 H 3.128 0.04 2 643 705 62 HIS C C 177.689 0.40 1 644 705 62 HIS CA C 58.646 0.40 1 645 705 62 HIS CB C 29.726 0.40 1 646 705 62 HIS N N 115.532 0.40 1 647 706 63 CYS H H 8.442 0.04 1 648 706 63 CYS HA H 3.771 0.04 1 649 706 63 CYS HB2 H 2.841 0.04 2 650 706 63 CYS HB3 H 2.565 0.04 2 651 706 63 CYS C C 177.204 0.40 1 652 706 63 CYS CA C 64.247 0.40 1 653 706 63 CYS CB C 29.443 0.40 1 654 706 63 CYS N N 124.314 0.40 1 655 707 64 LEU H H 8.162 0.04 1 656 707 64 LEU HA H 3.750 0.04 1 657 707 64 LEU HB2 H 1.351 0.04 2 658 707 64 LEU HB3 H 1.517 0.04 2 659 707 64 LEU HG H 1.337 0.04 1 660 707 64 LEU HD1 H 0.705 0.04 2 661 707 64 LEU HD2 H 0.680 0.04 2 662 707 64 LEU C C 178.903 0.40 1 663 707 64 LEU CA C 57.202 0.40 1 664 707 64 LEU CB C 41.983 0.40 1 665 707 64 LEU CG C 26.639 0.40 1 666 707 64 LEU CD1 C 25.149 0.40 2 667 707 64 LEU CD2 C 24.019 0.40 2 668 707 64 LEU N N 119.208 0.40 1 669 708 65 VAL H H 7.161 0.04 1 670 708 65 VAL HA H 3.749 0.04 1 671 708 65 VAL HB H 1.945 0.04 1 672 708 65 VAL HG1 H 0.891 0.04 2 673 708 65 VAL HG2 H 0.801 0.04 2 674 708 65 VAL C C 176.876 0.40 1 675 708 65 VAL CA C 64.077 0.40 1 676 708 65 VAL CB C 31.984 0.40 1 677 708 65 VAL CG1 C 21.465 0.40 2 678 708 65 VAL CG2 C 20.966 0.40 2 679 708 65 VAL N N 116.959 0.40 1 680 709 66 ALA H H 7.408 0.04 1 681 709 66 ALA HA H 4.113 0.04 1 682 709 66 ALA HB H 1.233 0.04 1 683 709 66 ALA C C 177.859 0.40 1 684 709 66 ALA CA C 52.693 0.40 1 685 709 66 ALA CB C 18.736 0.40 1 686 709 66 ALA N N 122.758 0.40 1 687 710 67 MET H H 7.586 0.04 1 688 710 67 MET HA H 4.197 0.04 1 689 710 67 MET HB2 H 1.871 0.04 2 690 710 67 MET HB3 H 1.749 0.04 2 691 710 67 MET HG2 H 2.266 0.04 2 692 710 67 MET HG3 H 2.256 0.04 2 693 710 67 MET HE H 1.496 0.04 1 694 710 67 MET C C 175.832 0.40 1 695 710 67 MET CA C 55.557 0.40 1 696 710 67 MET CB C 33.440 0.40 1 697 710 67 MET CG C 31.601 0.40 1 698 710 67 MET CE C 16.010 0.40 1 699 710 67 MET N N 117.242 0.40 1 700 711 68 GLU H H 7.828 0.04 1 701 711 68 GLU HA H 4.387 0.04 1 702 711 68 GLU HB2 H 1.888 0.04 2 703 711 68 GLU HB3 H 1.802 0.04 2 704 711 68 GLU HG2 H 2.217 0.04 2 705 711 68 GLU HG3 H 2.152 0.04 2 706 711 68 GLU CA C 54.384 0.40 1 707 711 68 GLU CB C 29.444 0.40 1 708 711 68 GLU CG C 35.784 0.40 1 709 711 68 GLU N N 122.546 0.40 1 710 712 69 PRO HA H 4.332 0.04 1 711 712 69 PRO HB2 H 1.772 0.04 2 712 712 69 PRO HB3 H 2.157 0.04 2 713 712 69 PRO HG2 H 1.884 0.04 2 714 712 69 PRO HG3 H 1.930 0.04 2 715 712 69 PRO HD2 H 3.543 0.04 2 716 712 69 PRO HD3 H 3.653 0.04 2 717 712 69 PRO C C 176.876 0.40 1 718 712 69 PRO CA C 62.994 0.40 1 719 712 69 PRO CB C 31.922 0.40 1 720 712 69 PRO CG C 27.317 0.40 1 721 712 69 PRO CD C 50.492 0.40 1 722 713 70 VAL H H 8.157 0.04 1 723 713 70 VAL HA H 3.993 0.04 1 724 713 70 VAL HB H 1.962 0.04 1 725 713 70 VAL HG1 H 0.847 0.04 2 726 713 70 VAL HG2 H 0.842 0.04 2 727 713 70 VAL C C 176.257 0.40 1 728 713 70 VAL CA C 62.133 0.40 1 729 713 70 VAL CB C 32.615 0.40 1 730 713 70 VAL CG1 C 20.694 0.40 2 731 713 70 VAL CG2 C 21.224 0.40 2 732 713 70 VAL N N 120.328 0.40 1 733 714 71 SER H H 8.368 0.04 1 734 714 71 SER HA H 4.440 0.04 1 735 714 71 SER HB2 H 3.776 0.04 2 736 714 71 SER HB3 H 3.760 0.04 2 737 714 71 SER C C 174.619 0.40 1 738 714 71 SER CA C 57.976 0.40 1 739 714 71 SER CB C 63.816 0.40 1 740 714 71 SER N N 119.503 0.40 1 741 715 72 THR H H 8.141 0.04 1 742 715 72 THR HA H 4.261 0.04 1 743 715 72 THR HB H 4.181 0.04 1 744 715 72 THR HG2 H 1.127 0.04 1 745 715 72 THR C C 173.559 0.40 1 746 715 72 THR CA C 61.499 0.40 1 747 715 72 THR CB C 69.476 0.40 1 748 715 72 THR CG2 C 21.597 0.40 1 749 715 72 THR N N 116.281 0.40 1 750 716 73 ARG H H 7.866 0.04 1 751 716 73 ARG HA H 4.017 0.04 1 752 716 73 ARG HB2 H 1.698 0.04 2 753 716 73 ARG HB3 H 1.732 0.04 2 754 716 73 ARG HG2 H 1.602 0.04 2 755 716 73 ARG HG3 H 1.483 0.04 2 756 716 73 ARG HD2 H 3.044 0.04 2 757 716 73 ARG HD3 H 3.038 0.04 2 758 716 73 ARG CA C 57.442 0.40 1 759 716 73 ARG CB C 31.227 0.40 1 760 716 73 ARG CG C 27.026 0.40 1 761 716 73 ARG CD C 43.390 0.40 1 762 716 73 ARG N N 127.984 0.40 1 stop_ save_