data_17989 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR resonance assignment of the UUP protein C-terminal domain ; _BMRB_accession_number 17989 _BMRB_flat_file_name bmr17989.str _Entry_type original _Submission_date 2011-10-11 _Accession_date 2011-10-11 _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 Carlier Ludovic . . 2 Haase Sander A.S. . 3 Lequin Olivier . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 651 "13C chemical shifts" 478 "15N chemical shifts" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-04 update BMRB 'update entry citation' 2012-01-31 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Secondary structure and NMR resonance assignments of the C-terminal DNA-binding domain of Uup protein.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22287065 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Carlier Ludovic . . 2 Haase 'A. Sander' . . 3 'Burgos Zepeda' Monica Y. . 4 Dassa Elie . . 5 Lequin Olivier . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 6 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 197 _Page_last 200 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'UUP protein C-terminal domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'UUP protein C-terminal domain' $UUP stop_ _System_molecular_weight 12563 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Monomeric protein' save_ ######################## # Monomeric polymers # ######################## save_UUP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common UUP _Molecular_mass 12563 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; GSHMGQQEQYVALKQPAVKK TEEAAAAKAETVKRSSSKLS YKLQRELEQLPQLLEDLEAK LEALQTQVADASFFSQPHEQ TQKVLADMAAAEQELEQAFE RWEYLEALKNGG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . GLY 2 . SER 3 . HIS 4 . MET 5 528 GLY 6 529 GLN 7 530 GLN 8 531 GLU 9 532 GLN 10 533 TYR 11 534 VAL 12 535 ALA 13 536 LEU 14 537 LYS 15 538 GLN 16 539 PRO 17 540 ALA 18 541 VAL 19 542 LYS 20 543 LYS 21 544 THR 22 545 GLU 23 546 GLU 24 547 ALA 25 548 ALA 26 549 ALA 27 550 ALA 28 551 LYS 29 552 ALA 30 553 GLU 31 554 THR 32 555 VAL 33 556 LYS 34 557 ARG 35 558 SER 36 559 SER 37 560 SER 38 561 LYS 39 562 LEU 40 563 SER 41 564 TYR 42 565 LYS 43 566 LEU 44 567 GLN 45 568 ARG 46 569 GLU 47 570 LEU 48 571 GLU 49 572 GLN 50 573 LEU 51 574 PRO 52 575 GLN 53 576 LEU 54 577 LEU 55 578 GLU 56 579 ASP 57 580 LEU 58 581 GLU 59 582 ALA 60 583 LYS 61 584 LEU 62 585 GLU 63 586 ALA 64 587 LEU 65 588 GLN 66 589 THR 67 590 GLN 68 591 VAL 69 592 ALA 70 593 ASP 71 594 ALA 72 595 SER 73 596 PHE 74 597 PHE 75 598 SER 76 599 GLN 77 600 PRO 78 601 HIS 79 602 GLU 80 603 GLN 81 604 THR 82 605 GLN 83 606 LYS 84 607 VAL 85 608 LEU 86 609 ALA 87 610 ASP 88 611 MET 89 612 ALA 90 613 ALA 91 614 ALA 92 615 GLU 93 616 GLN 94 617 GLU 95 618 LEU 96 619 GLU 97 620 GLN 98 621 ALA 99 622 PHE 100 623 GLU 101 624 ARG 102 625 TRP 103 626 GLU 104 627 TYR 105 628 LEU 106 629 GLU 107 630 ALA 108 631 LEU 109 632 LYS 110 633 ASN 111 634 GLY 112 635 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-16 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 2LW1 "The C-Terminal Domain Of The Uup Protein Is A Dna-Binding Coiled Coil Motif" 75.89 89 100.00 100.00 1.69e-50 DBJ BAA35707 "fused predicted transporter subunits and ATP-binding components of ABC superfamily [Escherichia coli str. K12 substr. W3110]" 96.43 635 100.00 100.00 1.58e-61 DBJ BAB34456 "putative ATP-binding component of a transport system [Escherichia coli O157:H7 str. Sakai]" 96.43 635 97.22 97.22 1.81e-59 DBJ BAG76534 "putative ABC transporter ATP-binding component [Escherichia coli SE11]" 96.43 635 100.00 100.00 1.57e-61 DBJ BAI24392 "fused predicted transporter subunits of ABC superfamily: ATP-binding components [Escherichia coli O26:H11 str. 11368]" 96.43 635 100.00 100.00 1.57e-61 DBJ BAI29842 "fused predicted transporter subunits of ABC superfamily: ATP-binding components [Escherichia coli O103:H2 str. 12009]" 96.43 635 99.07 99.07 4.28e-60 EMBL CAA70589 "UUP protein [Escherichia coli]" 77.68 614 100.00 100.00 8.17e-46 EMBL CAP75412 "ABC transporter ATP-binding protein uup [Escherichia coli LF82]" 96.43 635 98.15 99.07 2.80e-60 EMBL CAQ31477 "ATP-binding protein with possible role in replication [Escherichia coli BL21(DE3)]" 96.43 635 100.00 100.00 1.58e-61 EMBL CAQ88615 "fused ATP-binding subunits of ABC superfamily protein involved in precise excision of transposons [Escherichia fergusonii ATCC " 96.43 635 99.07 99.07 8.45e-61 EMBL CAQ97854 "fused ATP-binding subunits of ABC superfamily protein involved in precise excision of transposons [Escherichia coli IAI1]" 96.43 635 100.00 100.00 1.57e-61 GB AAC74035 "replication regulatory ABC-F family DNA-binding ATPase [Escherichia coli str. K-12 substr. MG1655]" 96.43 635 100.00 100.00 1.58e-61 GB AAG55435 "putative ATP-binding component of a transport system [Escherichia coli O157:H7 str. EDL933]" 96.43 635 97.22 97.22 1.74e-59 GB AAN42579 "putative ATP-binding component of a transport system [Shigella flexneri 2a str. 301]" 96.43 635 98.15 99.07 3.20e-60 GB AAN79553 "ABC transporter ATP-binding protein uup [Escherichia coli CFT073]" 96.43 635 98.15 99.07 3.17e-60 GB AAP16463 "putative ATP-binding component of a transport system [Shigella flexneri 2a str. 2457T]" 96.43 635 98.15 99.07 3.20e-60 REF NP_309060 "ABC transporter ATPase [Escherichia coli O157:H7 str. Sakai]" 96.43 635 97.22 97.22 1.81e-59 REF NP_415469 "replication regulatory ABC-F family DNA-binding ATPase [Escherichia coli str. K-12 substr. MG1655]" 96.43 635 100.00 100.00 1.58e-61 REF NP_706872 "ABC transporter ATP-binding protein [Shigella flexneri 2a str. 301]" 96.43 635 98.15 99.07 3.20e-60 REF WP_000053029 "ABC transporter ATP-binding protein [Shigella dysenteriae]" 96.43 635 97.22 98.15 9.77e-60 REF WP_000053031 "ABC transporter ATP-binding protein [Escherichia coli]" 96.43 635 100.00 100.00 1.87e-61 SP P43672 "RecName: Full=ABC transporter ATP-binding protein uup" 96.43 635 100.00 100.00 1.58e-61 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $UUP 'E. coli' 562 Bacteria . Escherichia coli 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 $UUP 'recombinant technology' . Escherichia coli 'BL21 pLysS' pET-15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Uniformly 15N labeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UUP 0.7 mM '[U-100% 15N]' 'sodium chloride' 170 mM 'natural abundance' 'sodium phosphate' 30 mM 'natural abundance' DSS 0.111 mM 'natural abundance' leupeptine 1 uM 'natural abundance' pepstatine 1 uM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Uniformly 15N/13C double labeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UUP 0.9 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 170 mM 'natural abundance' 'sodium phosphate' 30 mM 'natural abundance' DSS 0.111 mM 'natural abundance' leupeptine 1 uM 'natural abundance' 'pepstatine A' 1 uM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'Uniformly 15N/13C double labeled sample in D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UUP 0.8 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 170 mM 'natural abundance' 'sodium phosphate' 30 mM 'natural abundance' leupeptine 1 uM 'natural abundance' 'pepstatine A' 1 uM 'natural abundance' 'sodium azide' 0.02 % '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' collection 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 500 _Details 'Equipped with a cryogenic probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'Equipped with a cryogenic probe' 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_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aromatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.2 . M pH 7.0 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N TOCSY' '3D HNCO' '3D HN(CA)CO' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D C(CO)NH' '3D H(CCO)NH' '2D 1H-13C HSQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'UUP protein C-terminal domain' _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 1 528 5 GLY H H 8.44 0.02 1 2 528 5 GLY HA2 H 3.97 0.02 1 3 528 5 GLY HA3 H 3.97 0.02 1 4 528 5 GLY C C 174.19 0.1 1 5 528 5 GLY CA C 45.39 0.1 1 6 528 5 GLY N N 110.14 0.1 1 7 529 6 GLN H H 8.25 0.02 1 8 529 6 GLN HA H 4.33 0.02 1 9 529 6 GLN HB2 H 2.12 0.02 2 10 529 6 GLN HB3 H 1.99 0.02 2 11 529 6 GLN HG2 H 2.35 0.02 1 12 529 6 GLN HG3 H 2.35 0.02 1 13 529 6 GLN C C 176.22 0.1 1 14 529 6 GLN CA C 56.17 0.1 1 15 529 6 GLN CB C 29.41 0.1 1 16 529 6 GLN CG C 33.82 0.1 1 17 529 6 GLN N N 119.93 0.1 1 18 530 7 GLN H H 8.46 0.02 1 19 530 7 GLN HA H 4.30 0.02 1 20 530 7 GLN HB2 H 2.11 0.02 2 21 530 7 GLN HB3 H 1.99 0.02 2 22 530 7 GLN HG2 H 2.37 0.02 1 23 530 7 GLN HG3 H 2.37 0.02 1 24 530 7 GLN C C 176.21 0.1 1 25 530 7 GLN CA C 56.37 0.1 1 26 530 7 GLN CB C 29.38 0.1 1 27 530 7 GLN CG C 33.86 0.1 1 28 530 7 GLN N N 121.27 0.1 1 29 531 8 GLU H H 8.47 0.02 1 30 531 8 GLU HA H 4.21 0.02 1 31 531 8 GLU HB2 H 2.02 0.02 2 32 531 8 GLU HB3 H 1.92 0.02 2 33 531 8 GLU HG2 H 2.24 0.02 1 34 531 8 GLU HG3 H 2.24 0.02 1 35 531 8 GLU C C 176.51 0.1 1 36 531 8 GLU CA C 57.10 0.1 1 37 531 8 GLU CB C 30.09 0.1 1 38 531 8 GLU CG C 36.32 0.1 1 39 531 8 GLU N N 121.99 0.1 1 40 532 9 GLN H H 8.31 0.02 1 41 532 9 GLN HA H 4.24 0.02 1 42 532 9 GLN HB2 H 1.91 0.02 2 43 532 9 GLN HB3 H 1.99 0.02 2 44 532 9 GLN HG2 H 2.23 0.02 1 45 532 9 GLN HG3 H 2.23 0.02 1 46 532 9 GLN C C 175.66 0.1 1 47 532 9 GLN CA C 56.07 0.1 1 48 532 9 GLN CB C 29.45 0.1 1 49 532 9 GLN CG C 33.68 0.1 1 50 532 9 GLN N N 120.57 0.1 1 51 533 10 TYR H H 8.16 0.02 1 52 533 10 TYR HA H 4.55 0.02 1 53 533 10 TYR HB2 H 2.96 0.02 2 54 533 10 TYR HB3 H 3.04 0.02 2 55 533 10 TYR C C 175.66 0.1 1 56 533 10 TYR CA C 58.19 0.1 1 57 533 10 TYR CB C 38.64 0.1 1 58 533 10 TYR N N 121.34 0.1 1 59 534 11 VAL H H 7.85 0.02 1 60 534 11 VAL HA H 3.98 0.02 1 61 534 11 VAL HB H 1.97 0.02 1 62 534 11 VAL HG1 H 0.89 0.02 1 63 534 11 VAL HG2 H 0.89 0.02 1 64 534 11 VAL C C 175.36 0.1 1 65 534 11 VAL CA C 62.35 0.1 1 66 534 11 VAL CB C 32.89 0.1 1 67 534 11 VAL CG1 C 20.53 0.1 2 68 534 11 VAL CG2 C 20.94 0.1 2 69 534 11 VAL N N 122.84 0.1 1 70 535 12 ALA H H 8.17 0.02 1 71 535 12 ALA HA H 4.23 0.02 1 72 535 12 ALA HB H 1.37 0.02 1 73 535 12 ALA C C 177.54 0.1 1 74 535 12 ALA CA C 52.48 0.1 1 75 535 12 ALA CB C 19.10 0.1 1 76 535 12 ALA N N 127.19 0.1 1 77 536 13 LEU H H 8.03 0.02 1 78 536 13 LEU HA H 4.29 0.02 1 79 536 13 LEU HB2 H 1.56 0.02 2 80 536 13 LEU HB3 H 1.62 0.02 2 81 536 13 LEU HG H 1.58 0.02 1 82 536 13 LEU HD1 H 0.89 0.02 1 83 536 13 LEU HD2 H 0.89 0.02 1 84 536 13 LEU C C 177.25 0.1 1 85 536 13 LEU CA C 55.16 0.1 1 86 536 13 LEU CB C 42.46 0.1 1 87 536 13 LEU CG C 26.92 0.1 1 88 536 13 LEU CD1 C 24.84 0.1 2 89 536 13 LEU CD2 C 23.55 0.1 2 90 536 13 LEU N N 121.27 0.1 1 91 537 14 LYS H H 8.19 0.02 1 92 537 14 LYS HA H 4.29 0.02 1 93 537 14 LYS HB2 H 1.79 0.02 2 94 537 14 LYS HB3 H 1.74 0.02 2 95 537 14 LYS HG2 H 1.39 0.02 1 96 537 14 LYS HG3 H 1.39 0.02 1 97 537 14 LYS HD2 H 1.69 0.02 1 98 537 14 LYS HD3 H 1.69 0.02 1 99 537 14 LYS HE2 H 2.98 0.02 1 100 537 14 LYS HE3 H 2.98 0.02 1 101 537 14 LYS C C 176.18 0.1 1 102 537 14 LYS CA C 56.11 0.1 1 103 537 14 LYS CB C 32.96 0.1 1 104 537 14 LYS CG C 24.71 0.1 1 105 537 14 LYS CD C 29.01 0.1 1 106 537 14 LYS CE C 42.24 0.1 1 107 537 14 LYS N N 122.14 0.1 1 108 538 15 GLN H H 8.30 0.02 1 109 538 15 GLN HA H 4.33 0.02 1 110 538 15 GLN HB2 H 1.92 0.02 2 111 538 15 GLN HB3 H 2.12 0.02 2 112 538 15 GLN HG2 H 2.37 0.02 1 113 538 15 GLN HG3 H 2.37 0.02 1 114 538 15 GLN C C 173.86 0.1 1 115 538 15 GLN CA C 53.69 0.1 1 116 538 15 GLN CB C 28.96 0.1 1 117 538 15 GLN N N 122.55 0.1 1 118 539 16 PRO HA H 4.39 0.02 1 119 539 16 PRO HB2 H 2.29 0.02 2 120 539 16 PRO HB3 H 1.89 0.02 2 121 539 16 PRO HG2 H 1.97 0.02 2 122 539 16 PRO HG3 H 2.04 0.02 2 123 539 16 PRO HD2 H 3.66 0.02 2 124 539 16 PRO HD3 H 3.73 0.02 2 125 539 16 PRO C C 176.49 0.1 1 126 539 16 PRO CA C 63.17 0.1 1 127 539 16 PRO CB C 32.03 0.1 1 128 539 16 PRO CG C 27.29 0.1 1 129 539 16 PRO CD C 50.77 0.1 1 130 540 17 ALA H H 8.37 0.02 1 131 540 17 ALA HA H 4.31 0.02 1 132 540 17 ALA HB H 1.37 0.02 1 133 540 17 ALA C C 177.76 0.1 1 134 540 17 ALA CA C 52.48 0.1 1 135 540 17 ALA CB C 19.25 0.1 1 136 540 17 ALA N N 124.44 0.1 1 137 541 18 VAL H H 8.05 0.02 1 138 541 18 VAL HA H 4.07 0.02 1 139 541 18 VAL HB H 2.03 0.02 1 140 541 18 VAL HG1 H 0.93 0.02 1 141 541 18 VAL HG2 H 0.93 0.02 1 142 541 18 VAL C C 176.06 0.1 1 143 541 18 VAL CA C 62.25 0.1 1 144 541 18 VAL CB C 32.83 0.1 1 145 541 18 VAL CG1 C 20.84 0.1 2 146 541 18 VAL CG2 C 21.08 0.1 2 147 541 18 VAL N N 119.72 0.1 1 148 542 19 LYS H H 8.36 0.02 1 149 542 19 LYS HA H 4.32 0.02 1 150 542 19 LYS HB2 H 1.81 0.02 2 151 542 19 LYS HB3 H 1.77 0.02 2 152 542 19 LYS HG2 H 1.42 0.02 1 153 542 19 LYS HG3 H 1.42 0.02 1 154 542 19 LYS HD2 H 1.72 0.02 1 155 542 19 LYS HD3 H 1.72 0.02 1 156 542 19 LYS HE2 H 2.99 0.02 1 157 542 19 LYS HE3 H 2.99 0.02 1 158 542 19 LYS C C 176.47 0.1 1 159 542 19 LYS CA C 56.29 0.1 1 160 542 19 LYS CB C 33.06 0.1 1 161 542 19 LYS CG C 24.70 0.1 1 162 542 19 LYS CD C 29.05 0.1 1 163 542 19 LYS CE C 42.17 0.1 1 164 542 19 LYS N N 125.63 0.1 1 165 543 20 LYS H H 8.44 0.02 1 166 543 20 LYS HA H 4.36 0.02 1 167 543 20 LYS HB2 H 1.85 0.02 2 168 543 20 LYS HB3 H 1.71 0.02 2 169 543 20 LYS HG2 H 1.44 0.02 2 170 543 20 LYS HG3 H 1.41 0.02 2 171 543 20 LYS HD2 H 1.71 0.02 1 172 543 20 LYS HD3 H 1.71 0.02 1 173 543 20 LYS HE2 H 3.00 0.02 1 174 543 20 LYS HE3 H 3.00 0.02 1 175 543 20 LYS C C 176.96 0.1 1 176 543 20 LYS CA C 56.44 0.1 1 177 543 20 LYS CB C 33.07 0.1 1 178 543 20 LYS CG C 24.70 0.1 1 179 543 20 LYS CD C 29.07 0.1 1 180 543 20 LYS CE C 42.19 0.1 1 181 543 20 LYS N N 123.73 0.1 1 182 544 21 THR H H 8.18 0.02 1 183 544 21 THR HA H 4.25 0.02 1 184 544 21 THR HB H 4.21 0.02 1 185 544 21 THR HG2 H 1.20 0.02 1 186 544 21 THR C C 174.78 0.1 1 187 544 21 THR CA C 62.36 0.1 1 188 544 21 THR CB C 69.77 0.1 1 189 544 21 THR CG2 C 21.69 0.1 1 190 544 21 THR N N 115.90 0.1 1 191 545 22 GLU H H 8.48 0.02 1 192 545 22 GLU HA H 4.31 0.02 1 193 545 22 GLU HB2 H 1.97 0.02 2 194 545 22 GLU HB3 H 2.03 0.02 2 195 545 22 GLU HG2 H 2.27 0.02 1 196 545 22 GLU HG3 H 2.27 0.02 1 197 545 22 GLU C C 176.79 0.1 1 198 545 22 GLU CA C 56.89 0.1 1 199 545 22 GLU CB C 30.23 0.1 1 200 545 22 GLU CG C 36.29 0.1 1 201 545 22 GLU N N 123.17 0.1 1 202 546 23 GLU H H 8.39 0.02 1 203 546 23 GLU HA H 4.22 0.02 1 204 546 23 GLU HB2 H 2.03 0.02 2 205 546 23 GLU HB3 H 1.97 0.02 2 206 546 23 GLU HG2 H 2.28 0.02 1 207 546 23 GLU HG3 H 2.28 0.02 1 208 546 23 GLU C C 176.75 0.1 1 209 546 23 GLU CA C 57.05 0.1 1 210 546 23 GLU CB C 30.25 0.1 1 211 546 23 GLU CG C 36.34 0.1 1 212 546 23 GLU N N 122.22 0.1 1 213 547 24 ALA H H 8.30 0.02 1 214 547 24 ALA HA H 4.27 0.02 1 215 547 24 ALA HB H 1.41 0.02 1 216 547 24 ALA C C 178.02 0.1 1 217 547 24 ALA CA C 52.94 0.1 1 218 547 24 ALA CB C 19.00 0.1 1 219 547 24 ALA N N 124.90 0.1 1 220 548 25 ALA H H 8.17 0.02 1 221 548 25 ALA HA H 4.21 0.02 1 222 548 25 ALA HB H 1.41 0.02 1 223 548 25 ALA C C 178.09 0.1 1 224 548 25 ALA CA C 52.83 0.1 1 225 548 25 ALA CB C 19.12 0.1 1 226 548 25 ALA N N 122.82 0.1 1 227 549 26 ALA H H 8.10 0.02 1 228 549 26 ALA HA H 4.28 0.02 1 229 549 26 ALA HB H 1.41 0.02 1 230 549 26 ALA C C 177.91 0.1 1 231 549 26 ALA CA C 52.84 0.1 1 232 549 26 ALA CB C 18.97 0.1 1 233 549 26 ALA N N 122.68 0.1 1 234 550 27 ALA H H 8.08 0.02 1 235 550 27 ALA HA H 4.27 0.02 1 236 550 27 ALA HB H 1.40 0.02 1 237 550 27 ALA C C 178.10 0.1 1 238 550 27 ALA CA C 52.75 0.1 1 239 550 27 ALA CB C 19.09 0.1 1 240 550 27 ALA N N 122.67 0.1 1 241 551 28 LYS H H 8.12 0.02 1 242 551 28 LYS HA H 4.28 0.02 1 243 551 28 LYS HB2 H 1.77 0.02 2 244 551 28 LYS HB3 H 1.84 0.02 2 245 551 28 LYS HG2 H 1.43 0.02 2 246 551 28 LYS HG3 H 1.47 0.02 2 247 551 28 LYS HD2 H 1.69 0.02 1 248 551 28 LYS HD3 H 1.69 0.02 1 249 551 28 LYS HE2 H 2.99 0.02 1 250 551 28 LYS HE3 H 2.99 0.02 1 251 551 28 LYS C C 176.62 0.1 1 252 551 28 LYS CA C 56.48 0.1 1 253 551 28 LYS CB C 32.98 0.1 1 254 551 28 LYS CG C 24.67 0.1 1 255 551 28 LYS CD C 29.11 0.1 1 256 551 28 LYS CE C 42.16 0.1 1 257 551 28 LYS N N 120.32 0.1 1 258 552 29 ALA H H 8.21 0.02 1 259 552 29 ALA HA H 4.28 0.02 1 260 552 29 ALA HB H 1.39 0.02 1 261 552 29 ALA C C 177.97 0.1 1 262 552 29 ALA CA C 52.81 0.1 1 263 552 29 ALA CB C 19.18 0.1 1 264 552 29 ALA N N 124.84 0.1 1 265 553 30 GLU H H 8.35 0.02 1 266 553 30 GLU HA H 4.31 0.02 1 267 553 30 GLU HB2 H 2.06 0.02 2 268 553 30 GLU HB3 H 1.96 0.02 2 269 553 30 GLU HG2 H 2.27 0.02 1 270 553 30 GLU HG3 H 2.27 0.02 1 271 553 30 GLU C C 176.91 0.1 1 272 553 30 GLU CA C 56.83 0.1 1 273 553 30 GLU CB C 30.32 0.1 1 274 553 30 GLU CG C 36.37 0.1 1 275 553 30 GLU N N 119.92 0.1 1 276 554 31 THR H H 8.16 0.02 1 277 554 31 THR HA H 4.30 0.02 1 278 554 31 THR HB H 4.19 0.02 1 279 554 31 THR HG2 H 1.22 0.02 1 280 554 31 THR C C 174.75 0.1 1 281 554 31 THR CA C 62.54 0.1 1 282 554 31 THR CB C 69.78 0.1 1 283 554 31 THR CG2 C 21.73 0.1 1 284 554 31 THR N N 115.49 0.1 1 285 555 32 VAL H H 8.05 0.02 1 286 555 32 VAL HA H 4.08 0.02 1 287 555 32 VAL HB H 2.06 0.02 1 288 555 32 VAL HG1 H 0.92 0.02 2 289 555 32 VAL HG2 H 0.93 0.02 2 290 555 32 VAL C C 176.08 0.1 1 291 555 32 VAL CA C 62.67 0.1 1 292 555 32 VAL CB C 32.63 0.1 1 293 555 32 VAL CG1 C 20.96 0.1 2 294 555 32 VAL CG2 C 20.74 0.1 2 295 555 32 VAL N N 122.78 0.1 1 296 556 33 LYS H H 8.33 0.02 1 297 556 33 LYS HA H 4.32 0.02 1 298 556 33 LYS HB2 H 1.89 0.02 2 299 556 33 LYS HB3 H 1.75 0.02 2 300 556 33 LYS HG2 H 1.48 0.02 2 301 556 33 LYS HG3 H 1.41 0.02 2 302 556 33 LYS HD2 H 1.68 0.02 1 303 556 33 LYS HD3 H 1.68 0.02 1 304 556 33 LYS HE2 H 2.98 0.02 1 305 556 33 LYS HE3 H 2.98 0.02 1 306 556 33 LYS C C 176.56 0.1 1 307 556 33 LYS CA C 56.42 0.1 1 308 556 33 LYS CB C 32.89 0.1 1 309 556 33 LYS CG C 24.93 0.1 1 310 556 33 LYS CD C 28.97 0.1 1 311 556 33 LYS CE C 41.95 0.1 1 312 556 33 LYS N N 125.35 0.1 1 313 557 34 ARG H H 8.38 0.02 1 314 557 34 ARG HA H 4.39 0.02 1 315 557 34 ARG HB2 H 1.87 0.02 2 316 557 34 ARG HB3 H 1.78 0.02 2 317 557 34 ARG HG2 H 1.64 0.02 1 318 557 34 ARG HG3 H 1.64 0.02 1 319 557 34 ARG HD2 H 3.18 0.02 1 320 557 34 ARG HD3 H 3.18 0.02 1 321 557 34 ARG C C 176.46 0.1 1 322 557 34 ARG CA C 56.22 0.1 1 323 557 34 ARG CB C 31.08 0.1 1 324 557 34 ARG CG C 27.36 0.1 1 325 557 34 ARG CD C 43.21 0.1 1 326 557 34 ARG N N 122.85 0.1 1 327 558 35 SER H H 8.42 0.02 1 328 558 35 SER HA H 4.47 0.02 1 329 558 35 SER HB2 H 3.83 0.02 1 330 558 35 SER HB3 H 3.83 0.02 1 331 558 35 SER CA C 58.43 0.1 1 332 558 35 SER CB C 64.05 0.1 1 333 558 35 SER N N 117.30 0.1 1 334 559 36 SER HA H 4.51 0.02 1 335 559 36 SER HB2 H 3.86 0.02 1 336 559 36 SER HB3 H 3.86 0.02 1 337 559 36 SER C C 174.48 0.1 1 338 559 36 SER CA C 58.53 0.1 1 339 559 36 SER CB C 64.02 0.1 1 340 560 37 SER H H 8.35 0.02 1 341 560 37 SER HA H 4.49 0.02 1 342 560 37 SER HB2 H 3.92 0.02 1 343 560 37 SER HB3 H 3.92 0.02 1 344 560 37 SER C C 174.74 0.1 1 345 560 37 SER CA C 58.41 0.1 1 346 560 37 SER CB C 64.00 0.1 1 347 560 37 SER N N 117.59 0.1 1 348 561 38 LYS H H 8.34 0.02 1 349 561 38 LYS HA H 4.29 0.02 1 350 561 38 LYS HB2 H 1.83 0.02 2 351 561 38 LYS HB3 H 1.75 0.02 2 352 561 38 LYS HG2 H 1.56 0.02 2 353 561 38 LYS HG3 H 1.48 0.02 2 354 561 38 LYS HD2 H 1.68 0.02 1 355 561 38 LYS HD3 H 1.68 0.02 1 356 561 38 LYS HE2 H 2.98 0.02 1 357 561 38 LYS HE3 H 2.98 0.02 1 358 561 38 LYS C C 176.53 0.1 1 359 561 38 LYS CA C 56.39 0.1 1 360 561 38 LYS CB C 32.75 0.1 1 361 561 38 LYS CG C 24.91 0.1 1 362 561 38 LYS CD C 28.95 0.1 1 363 561 38 LYS CE C 41.93 0.1 1 364 561 38 LYS N N 122.71 0.1 1 365 562 39 LEU HA H 4.37 0.02 1 366 562 39 LEU HB2 H 1.58 0.02 1 367 562 39 LEU HB3 H 1.58 0.02 1 368 562 39 LEU HG H 1.56 0.02 1 369 562 39 LEU HD1 H 0.79 0.02 2 370 562 39 LEU HD2 H 0.80 0.02 2 371 562 39 LEU C C 176.73 0.1 1 372 562 39 LEU CA C 54.61 0.1 1 373 562 39 LEU CB C 43.01 0.1 1 374 562 39 LEU CG C 27.38 0.1 1 375 562 39 LEU CD1 C 24.44 0.1 2 376 562 39 LEU CD2 C 25.76 0.1 2 377 563 40 SER H H 7.72 0.02 1 378 563 40 SER HA H 4.41 0.02 1 379 563 40 SER HB2 H 4.30 0.02 2 380 563 40 SER HB3 H 4.04 0.02 2 381 563 40 SER CA C 57.47 0.1 1 382 563 40 SER CB C 64.24 0.1 1 383 563 40 SER N N 118.34 0.1 1 384 564 41 TYR HA H 4.17 0.02 1 385 564 41 TYR HB2 H 3.17 0.02 2 386 564 41 TYR HB3 H 3.00 0.02 2 387 564 41 TYR HD1 H 7.08 0.02 3 388 564 41 TYR HD2 H 7.08 0.02 3 389 564 41 TYR HE1 H 6.81 0.02 3 390 564 41 TYR HE2 H 6.81 0.02 3 391 564 41 TYR C C 177.49 0.1 1 392 564 41 TYR CA C 61.90 0.1 1 393 564 41 TYR CB C 38.06 0.1 1 394 564 41 TYR CD1 C 133.22 0.1 3 395 564 41 TYR CD2 C 133.22 0.1 3 396 564 41 TYR CE1 C 118.15 0.1 3 397 564 41 TYR CE2 C 118.15 0.1 3 398 565 42 LYS H H 8.33 0.02 1 399 565 42 LYS HA H 3.83 0.02 1 400 565 42 LYS HB2 H 1.87 0.02 2 401 565 42 LYS HB3 H 1.74 0.02 2 402 565 42 LYS HG2 H 1.49 0.02 2 403 565 42 LYS HG3 H 1.40 0.02 2 404 565 42 LYS HD2 H 1.70 0.02 1 405 565 42 LYS HD3 H 1.70 0.02 1 406 565 42 LYS HE2 H 3.00 0.02 1 407 565 42 LYS HE3 H 3.00 0.02 1 408 565 42 LYS C C 179.49 0.1 1 409 565 42 LYS CA C 59.83 0.1 1 410 565 42 LYS CB C 32.75 0.1 1 411 565 42 LYS CG C 25.12 0.1 1 412 565 42 LYS CD C 29.67 0.1 1 413 565 42 LYS CE C 41.91 0.1 1 414 565 42 LYS N N 117.61 0.1 1 415 566 43 LEU H H 7.43 0.02 1 416 566 43 LEU HA H 4.29 0.02 1 417 566 43 LEU HB2 H 1.87 0.02 2 418 566 43 LEU HB3 H 1.46 0.02 2 419 566 43 LEU HG H 1.70 0.02 1 420 566 43 LEU HD1 H 0.91 0.02 2 421 566 43 LEU HD2 H 0.98 0.02 2 422 566 43 LEU C C 178.39 0.1 1 423 566 43 LEU CA C 57.51 0.1 1 424 566 43 LEU CB C 41.89 0.1 1 425 566 43 LEU CG C 27.68 0.1 1 426 566 43 LEU CD1 C 22.87 0.1 2 427 566 43 LEU CD2 C 25.54 0.1 2 428 566 43 LEU N N 120.11 0.1 1 429 567 44 GLN H H 8.65 0.02 1 430 567 44 GLN HA H 3.87 0.02 1 431 567 44 GLN HB2 H 2.08 0.02 2 432 567 44 GLN HB3 H 2.06 0.02 2 433 567 44 GLN HG2 H 2.28 0.02 2 434 567 44 GLN HG3 H 2.34 0.02 2 435 567 44 GLN HE21 H 6.79 0.02 2 436 567 44 GLN HE22 H 7.63 0.02 2 437 567 44 GLN C C 178.70 0.1 1 438 567 44 GLN CA C 59.34 0.1 1 439 567 44 GLN CB C 28.17 0.1 1 440 567 44 GLN CG C 33.75 0.1 1 441 567 44 GLN N N 120.57 0.1 1 442 567 44 GLN NE2 N 112.27 0.1 1 443 568 45 ARG H H 8.00 0.02 1 444 568 45 ARG HA H 4.01 0.02 1 445 568 45 ARG HB2 H 1.74 0.02 1 446 568 45 ARG HB3 H 1.74 0.02 1 447 568 45 ARG HG2 H 1.47 0.02 1 448 568 45 ARG HG3 H 1.47 0.02 1 449 568 45 ARG HD2 H 3.11 0.02 2 450 568 45 ARG HD3 H 3.05 0.02 2 451 568 45 ARG C C 178.58 0.1 1 452 568 45 ARG CA C 58.42 0.1 1 453 568 45 ARG CB C 29.47 0.1 1 454 568 45 ARG CG C 26.48 0.1 1 455 568 45 ARG CD C 42.91 0.1 1 456 568 45 ARG N N 118.44 0.1 1 457 569 46 GLU H H 7.58 0.02 1 458 569 46 GLU HA H 3.97 0.02 1 459 569 46 GLU HB2 H 2.22 0.02 2 460 569 46 GLU HB3 H 2.07 0.02 2 461 569 46 GLU HG2 H 2.43 0.02 2 462 569 46 GLU HG3 H 2.03 0.02 2 463 569 46 GLU C C 179.41 0.1 1 464 569 46 GLU CA C 59.76 0.1 1 465 569 46 GLU CB C 29.30 0.1 1 466 569 46 GLU CG C 35.87 0.1 1 467 569 46 GLU N N 120.64 0.1 1 468 570 47 LEU H H 8.39 0.02 1 469 570 47 LEU HA H 4.16 0.02 1 470 570 47 LEU HB2 H 2.06 0.02 2 471 570 47 LEU HB3 H 1.59 0.02 2 472 570 47 LEU HG H 1.66 0.02 1 473 570 47 LEU HD1 H 0.85 0.02 2 474 570 47 LEU HD2 H 1.02 0.02 2 475 570 47 LEU C C 179.44 0.1 1 476 570 47 LEU CA C 58.22 0.1 1 477 570 47 LEU CB C 41.70 0.1 1 478 570 47 LEU CG C 27.22 0.1 1 479 570 47 LEU CD1 C 26.04 0.1 2 480 570 47 LEU CD2 C 23.65 0.1 2 481 570 47 LEU N N 119.95 0.1 1 482 571 48 GLU H H 8.18 0.02 1 483 571 48 GLU HA H 4.04 0.02 1 484 571 48 GLU HB2 H 2.28 0.02 2 485 571 48 GLU HB3 H 2.13 0.02 2 486 571 48 GLU HG2 H 2.56 0.02 2 487 571 48 GLU HG3 H 2.36 0.02 2 488 571 48 GLU C C 178.44 0.1 1 489 571 48 GLU CA C 58.96 0.1 1 490 571 48 GLU CB C 29.77 0.1 1 491 571 48 GLU CG C 36.73 0.1 1 492 571 48 GLU N N 118.00 0.1 1 493 572 49 GLN H H 7.56 0.02 1 494 572 49 GLN HA H 4.41 0.02 1 495 572 49 GLN HB2 H 2.26 0.02 2 496 572 49 GLN HB3 H 2.12 0.02 2 497 572 49 GLN HG2 H 2.62 0.02 2 498 572 49 GLN HG3 H 2.46 0.02 2 499 572 49 GLN HE21 H 7.43 0.02 2 500 572 49 GLN HE22 H 6.75 0.02 2 501 572 49 GLN C C 176.93 0.1 1 502 572 49 GLN CA C 56.43 0.1 1 503 572 49 GLN CB C 29.86 0.1 1 504 572 49 GLN CG C 34.38 0.1 1 505 572 49 GLN N N 115.89 0.1 1 506 572 49 GLN NE2 N 111.24 0.1 1 507 573 50 LEU H H 7.73 0.02 1 508 573 50 LEU HA H 4.29 0.02 1 509 573 50 LEU HB2 H 2.19 0.02 2 510 573 50 LEU HB3 H 1.47 0.02 2 511 573 50 LEU HG H 1.93 0.02 1 512 573 50 LEU HD1 H 1.09 0.02 2 513 573 50 LEU HD2 H 1.08 0.02 2 514 573 50 LEU C C 175.13 0.1 1 515 573 50 LEU CA C 59.71 0.1 1 516 573 50 LEU CB C 41.39 0.1 1 517 573 50 LEU CG C 29.41 0.1 1 518 573 50 LEU CD1 C 25.84 0.1 2 519 573 50 LEU CD2 C 24.55 0.1 2 520 573 50 LEU N N 123.17 0.1 1 521 574 51 PRO HA H 3.88 0.02 1 522 574 51 PRO HB2 H 2.22 0.02 2 523 574 51 PRO HB3 H 1.82 0.02 2 524 574 51 PRO HG2 H 1.74 0.02 2 525 574 51 PRO HG3 H 2.22 0.02 2 526 574 51 PRO HD2 H 3.86 0.02 2 527 574 51 PRO HD3 H 3.58 0.02 2 528 574 51 PRO C C 179.00 0.1 1 529 574 51 PRO CA C 67.07 0.1 1 530 574 51 PRO CB C 30.82 0.1 1 531 574 51 PRO CG C 28.78 0.1 1 532 574 51 PRO CD C 50.41 0.1 1 533 575 52 GLN H H 7.78 0.02 1 534 575 52 GLN HA H 4.03 0.02 1 535 575 52 GLN HB2 H 2.15 0.02 2 536 575 52 GLN HB3 H 2.10 0.02 2 537 575 52 GLN HG2 H 2.40 0.02 2 538 575 52 GLN HG3 H 2.39 0.02 2 539 575 52 GLN HE21 H 6.87 0.02 2 540 575 52 GLN HE22 H 7.74 0.02 2 541 575 52 GLN C C 177.59 0.1 1 542 575 52 GLN CA C 58.40 0.1 1 543 575 52 GLN CB C 28.70 0.1 1 544 575 52 GLN CG C 34.26 0.1 1 545 575 52 GLN N N 116.48 0.1 1 546 575 52 GLN NE2 N 115.23 0.1 1 547 576 53 LEU H H 7.52 0.02 1 548 576 53 LEU HA H 4.23 0.02 1 549 576 53 LEU HB2 H 2.02 0.02 2 550 576 53 LEU HB3 H 1.70 0.02 2 551 576 53 LEU HG H 1.57 0.02 1 552 576 53 LEU HD1 H 0.99 0.02 2 553 576 53 LEU HD2 H 0.94 0.02 2 554 576 53 LEU C C 179.23 0.1 1 555 576 53 LEU CA C 58.39 0.1 1 556 576 53 LEU CB C 41.63 0.1 1 557 576 53 LEU CG C 27.13 0.1 1 558 576 53 LEU CD1 C 23.72 0.1 2 559 576 53 LEU CD2 C 25.16 0.1 2 560 576 53 LEU N N 122.20 0.1 1 561 577 54 LEU H H 8.62 0.02 1 562 577 54 LEU HA H 3.76 0.02 1 563 577 54 LEU HB2 H 1.74 0.02 2 564 577 54 LEU HB3 H 1.23 0.02 2 565 577 54 LEU HG H 1.55 0.02 1 566 577 54 LEU HD1 H 0.52 0.02 2 567 577 54 LEU HD2 H 0.36 0.02 2 568 577 54 LEU C C 179.18 0.1 1 569 577 54 LEU CA C 58.38 0.1 1 570 577 54 LEU CB C 41.29 0.1 1 571 577 54 LEU CG C 27.05 0.1 1 572 577 54 LEU CD1 C 24.08 0.1 2 573 577 54 LEU CD2 C 25.21 0.1 2 574 577 54 LEU N N 118.12 0.1 1 575 578 55 GLU H H 7.61 0.02 1 576 578 55 GLU HA H 4.03 0.02 1 577 578 55 GLU HB2 H 2.12 0.02 1 578 578 55 GLU HB3 H 2.12 0.02 1 579 578 55 GLU HG2 H 2.42 0.02 2 580 578 55 GLU HG3 H 2.23 0.02 2 581 578 55 GLU C C 179.72 0.1 1 582 578 55 GLU CA C 59.91 0.1 1 583 578 55 GLU CB C 29.56 0.1 1 584 578 55 GLU CG C 36.63 0.1 1 585 578 55 GLU N N 118.65 0.1 1 586 579 56 ASP H H 8.27 0.02 1 587 579 56 ASP HA H 4.45 0.02 1 588 579 56 ASP HB2 H 2.95 0.02 2 589 579 56 ASP HB3 H 2.69 0.02 2 590 579 56 ASP C C 179.73 0.1 1 591 579 56 ASP CA C 57.49 0.1 1 592 579 56 ASP CB C 40.57 0.1 1 593 579 56 ASP N N 121.75 0.1 1 594 580 57 LEU H H 8.86 0.02 1 595 580 57 LEU HA H 4.12 0.02 1 596 580 57 LEU HB2 H 2.05 0.02 2 597 580 57 LEU HB3 H 1.36 0.02 2 598 580 57 LEU HG H 1.95 0.02 1 599 580 57 LEU HD1 H 0.79 0.02 2 600 580 57 LEU HD2 H 0.89 0.02 2 601 580 57 LEU C C 180.13 0.1 1 602 580 57 LEU CA C 57.86 0.1 1 603 580 57 LEU CB C 43.14 0.1 1 604 580 57 LEU CG C 26.64 0.1 1 605 580 57 LEU CD1 C 26.42 0.1 2 606 580 57 LEU CD2 C 22.35 0.1 2 607 580 57 LEU N N 121.93 0.1 1 608 581 58 GLU H H 8.71 0.02 1 609 581 58 GLU HA H 3.97 0.02 1 610 581 58 GLU HB2 H 2.20 0.02 2 611 581 58 GLU HB3 H 2.06 0.02 2 612 581 58 GLU HG2 H 2.50 0.02 2 613 581 58 GLU HG3 H 2.26 0.02 2 614 581 58 GLU C C 179.08 0.1 1 615 581 58 GLU CA C 60.39 0.1 1 616 581 58 GLU CB C 29.47 0.1 1 617 581 58 GLU CG C 36.87 0.1 1 618 581 58 GLU N N 121.32 0.1 1 619 582 59 ALA H H 7.99 0.02 1 620 582 59 ALA HA H 4.24 0.02 1 621 582 59 ALA HB H 1.58 0.02 1 622 582 59 ALA C C 181.12 0.1 1 623 582 59 ALA CA C 55.27 0.1 1 624 582 59 ALA CB C 17.88 0.1 1 625 582 59 ALA N N 122.08 0.1 1 626 583 60 LYS H H 8.08 0.02 1 627 583 60 LYS HA H 4.07 0.02 1 628 583 60 LYS HB2 H 1.97 0.02 1 629 583 60 LYS HB3 H 1.97 0.02 1 630 583 60 LYS HG2 H 1.61 0.02 2 631 583 60 LYS HG3 H 1.33 0.02 2 632 583 60 LYS HD2 H 1.71 0.02 1 633 583 60 LYS HD3 H 1.71 0.02 1 634 583 60 LYS HE2 H 2.93 0.02 1 635 583 60 LYS HE3 H 2.93 0.02 1 636 583 60 LYS C C 179.15 0.1 1 637 583 60 LYS CA C 59.53 0.1 1 638 583 60 LYS CB C 32.72 0.1 1 639 583 60 LYS CG C 25.41 0.1 1 640 583 60 LYS CD C 29.61 0.1 1 641 583 60 LYS CE C 41.86 0.1 1 642 583 60 LYS N N 121.03 0.1 1 643 584 61 LEU H H 8.10 0.02 1 644 584 61 LEU HA H 4.09 0.02 1 645 584 61 LEU HB2 H 2.01 0.02 2 646 584 61 LEU HB3 H 1.44 0.02 2 647 584 61 LEU HG H 1.50 0.02 1 648 584 61 LEU HD1 H 0.96 0.02 2 649 584 61 LEU HD2 H 1.02 0.02 2 650 584 61 LEU C C 178.30 0.1 1 651 584 61 LEU CA C 58.14 0.1 1 652 584 61 LEU CB C 41.66 0.1 1 653 584 61 LEU CG C 27.31 0.1 1 654 584 61 LEU CD1 C 26.84 0.1 2 655 584 61 LEU CD2 C 24.50 0.1 2 656 584 61 LEU N N 119.83 0.1 1 657 585 62 GLU H H 8.52 0.02 1 658 585 62 GLU HA H 4.10 0.02 1 659 585 62 GLU HB2 H 2.15 0.02 2 660 585 62 GLU HB3 H 2.11 0.02 2 661 585 62 GLU HG2 H 2.39 0.02 2 662 585 62 GLU HG3 H 2.20 0.02 2 663 585 62 GLU C C 179.25 0.1 1 664 585 62 GLU CA C 59.65 0.1 1 665 585 62 GLU CB C 29.32 0.1 1 666 585 62 GLU CG C 36.47 0.1 1 667 585 62 GLU N N 119.93 0.1 1 668 586 63 ALA H H 7.86 0.02 1 669 586 63 ALA HA H 4.18 0.02 1 670 586 63 ALA HB H 1.55 0.02 1 671 586 63 ALA C C 181.24 0.1 1 672 586 63 ALA CA C 55.31 0.1 1 673 586 63 ALA CB C 17.82 0.1 1 674 586 63 ALA N N 121.56 0.1 1 675 587 64 LEU H H 7.66 0.02 1 676 587 64 LEU HA H 4.12 0.02 1 677 587 64 LEU HB2 H 2.03 0.02 2 678 587 64 LEU HB3 H 1.25 0.02 2 679 587 64 LEU HG H 1.85 0.02 1 680 587 64 LEU HD1 H 0.80 0.02 2 681 587 64 LEU HD2 H 1.02 0.02 2 682 587 64 LEU C C 178.16 0.1 1 683 587 64 LEU CA C 58.34 0.1 1 684 587 64 LEU CB C 42.46 0.1 1 685 587 64 LEU CG C 27.38 0.1 1 686 587 64 LEU CD1 C 26.12 0.1 2 687 587 64 LEU CD2 C 23.65 0.1 2 688 587 64 LEU N N 120.58 0.1 1 689 588 65 GLN H H 8.75 0.02 1 690 588 65 GLN HA H 3.86 0.02 1 691 588 65 GLN HB2 H 2.31 0.02 2 692 588 65 GLN HB3 H 1.92 0.02 2 693 588 65 GLN HG2 H 2.52 0.02 2 694 588 65 GLN HG3 H 2.40 0.02 2 695 588 65 GLN HE21 H 6.74 0.02 2 696 588 65 GLN HE22 H 7.42 0.02 2 697 588 65 GLN C C 179.70 0.1 1 698 588 65 GLN CA C 59.30 0.1 1 699 588 65 GLN CB C 27.95 0.1 1 700 588 65 GLN CG C 34.26 0.1 1 701 588 65 GLN N N 118.40 0.1 1 702 588 65 GLN NE2 N 110.49 0.1 1 703 589 66 THR H H 8.26 0.02 1 704 589 66 THR HA H 3.87 0.02 1 705 589 66 THR HB H 4.29 0.02 1 706 589 66 THR HG2 H 1.26 0.02 1 707 589 66 THR C C 176.21 0.1 1 708 589 66 THR CA C 66.48 0.1 1 709 589 66 THR CB C 69.04 0.1 1 710 589 66 THR CG2 C 21.55 0.1 1 711 589 66 THR N N 115.27 0.1 1 712 590 67 GLN H H 7.40 0.02 1 713 590 67 GLN HA H 4.03 0.02 1 714 590 67 GLN HB2 H 2.23 0.02 2 715 590 67 GLN HB3 H 2.15 0.02 2 716 590 67 GLN HG2 H 2.58 0.02 2 717 590 67 GLN HG3 H 2.28 0.02 2 718 590 67 GLN HE21 H 6.75 0.02 2 719 590 67 GLN HE22 H 7.27 0.02 2 720 590 67 GLN C C 178.20 0.1 1 721 590 67 GLN CA C 59.55 0.1 1 722 590 67 GLN CB C 28.80 0.1 1 723 590 67 GLN CG C 34.42 0.1 1 724 590 67 GLN N N 121.50 0.1 1 725 590 67 GLN NE2 N 109.83 0.1 1 726 591 68 VAL H H 7.43 0.02 1 727 591 68 VAL HA H 2.17 0.02 1 728 591 68 VAL HB H 1.64 0.02 1 729 591 68 VAL HG1 H 0.54 0.02 2 730 591 68 VAL HG2 H 0.56 0.02 2 731 591 68 VAL C C 175.35 0.1 1 732 591 68 VAL CA C 63.64 0.1 1 733 591 68 VAL CB C 31.26 0.1 1 734 591 68 VAL CG1 C 21.17 0.1 2 735 591 68 VAL CG2 C 22.73 0.1 2 736 591 68 VAL N N 117.23 0.1 1 737 592 69 ALA H H 7.26 0.02 1 738 592 69 ALA HA H 4.17 0.02 1 739 592 69 ALA HB H 1.41 0.02 1 740 592 69 ALA C C 177.85 0.1 1 741 592 69 ALA CA C 52.20 0.1 1 742 592 69 ALA CB C 19.04 0.1 1 743 592 69 ALA N N 118.22 0.1 1 744 593 70 ASP H H 7.13 0.02 1 745 593 70 ASP HA H 4.43 0.02 1 746 593 70 ASP HB2 H 2.80 0.02 1 747 593 70 ASP HB3 H 2.80 0.02 1 748 593 70 ASP C C 177.89 0.1 1 749 593 70 ASP CA C 55.26 0.1 1 750 593 70 ASP CB C 43.83 0.1 1 751 593 70 ASP N N 120.29 0.1 1 752 594 71 ALA H H 8.90 0.02 1 753 594 71 ALA HA H 4.26 0.02 1 754 594 71 ALA HB H 1.56 0.02 1 755 594 71 ALA C C 179.61 0.1 1 756 594 71 ALA CA C 55.36 0.1 1 757 594 71 ALA CB C 18.66 0.1 1 758 594 71 ALA N N 129.52 0.1 1 759 595 72 SER H H 8.94 0.02 1 760 595 72 SER HA H 4.61 0.02 1 761 595 72 SER HB2 H 3.99 0.02 1 762 595 72 SER HB3 H 3.99 0.02 1 763 595 72 SER C C 176.65 0.1 1 764 595 72 SER CA C 59.25 0.1 1 765 595 72 SER CB C 64.00 0.1 1 766 595 72 SER N N 112.84 0.1 1 767 596 73 PHE H H 8.30 0.02 1 768 596 73 PHE HA H 4.19 0.02 1 769 596 73 PHE HB2 H 3.58 0.02 2 770 596 73 PHE HB3 H 2.76 0.02 2 771 596 73 PHE HD1 H 6.51 0.02 3 772 596 73 PHE HD2 H 6.51 0.02 3 773 596 73 PHE HE1 H 6.92 0.02 3 774 596 73 PHE HE2 H 6.92 0.02 3 775 596 73 PHE HZ H 7.18 0.02 1 776 596 73 PHE C C 177.07 0.1 1 777 596 73 PHE CA C 62.44 0.1 1 778 596 73 PHE CB C 39.94 0.1 1 779 596 73 PHE CD1 C 132.82 0.1 3 780 596 73 PHE CD2 C 132.82 0.1 3 781 596 73 PHE CE1 C 130.25 0.1 3 782 596 73 PHE CE2 C 130.25 0.1 3 783 596 73 PHE CZ C 133.23 0.1 1 784 596 73 PHE N N 125.94 0.1 1 785 597 74 PHE H H 8.29 0.02 1 786 597 74 PHE HA H 4.38 0.02 1 787 597 74 PHE HB2 H 3.55 0.02 2 788 597 74 PHE HB3 H 3.01 0.02 2 789 597 74 PHE HD1 H 7.55 0.02 3 790 597 74 PHE HD2 H 7.55 0.02 3 791 597 74 PHE HE1 H 7.55 0.02 3 792 597 74 PHE HE2 H 7.55 0.02 3 793 597 74 PHE HZ H 7.48 0.02 1 794 597 74 PHE C C 176.02 0.1 1 795 597 74 PHE CA C 60.39 0.1 1 796 597 74 PHE CB C 37.63 0.1 1 797 597 74 PHE CD1 C 131.96 0.1 3 798 597 74 PHE CD2 C 131.96 0.1 3 799 597 74 PHE CE1 C 131.91 0.1 3 800 597 74 PHE CE2 C 131.91 0.1 3 801 597 74 PHE CZ C 129.76 0.1 1 802 597 74 PHE N N 111.44 0.1 1 803 598 75 SER H H 7.82 0.02 1 804 598 75 SER HA H 4.59 0.02 1 805 598 75 SER HB2 H 3.99 0.02 1 806 598 75 SER HB3 H 3.99 0.02 1 807 598 75 SER C C 174.58 0.1 1 808 598 75 SER CA C 58.87 0.1 1 809 598 75 SER CB C 63.69 0.1 1 810 598 75 SER N N 114.52 0.1 1 811 599 76 GLN H H 7.20 0.02 1 812 599 76 GLN HA H 4.48 0.02 1 813 599 76 GLN HB2 H 1.99 0.02 2 814 599 76 GLN HB3 H 1.76 0.02 2 815 599 76 GLN HG2 H 2.44 0.02 2 816 599 76 GLN HG3 H 2.28 0.02 2 817 599 76 GLN HE21 H 7.08 0.02 2 818 599 76 GLN HE22 H 6.65 0.02 2 819 599 76 GLN C C 172.70 0.1 1 820 599 76 GLN CA C 54.55 0.1 1 821 599 76 GLN CB C 28.26 0.1 1 822 599 76 GLN CG C 34.63 0.1 1 823 599 76 GLN N N 121.11 0.1 1 824 599 76 GLN NE2 N 110.66 0.1 1 825 600 77 PRO HA H 4.44 0.02 1 826 600 77 PRO HB2 H 2.55 0.02 2 827 600 77 PRO HB3 H 1.91 0.02 2 828 600 77 PRO HG2 H 2.12 0.02 2 829 600 77 PRO HG3 H 2.07 0.02 2 830 600 77 PRO HD2 H 3.87 0.02 2 831 600 77 PRO HD3 H 3.53 0.02 2 832 600 77 PRO C C 177.69 0.1 1 833 600 77 PRO CA C 63.37 0.1 1 834 600 77 PRO CB C 32.64 0.1 1 835 600 77 PRO CG C 28.23 0.1 1 836 600 77 PRO CD C 51.25 0.1 1 837 601 78 HIS H H 8.81 0.02 1 838 601 78 HIS HA H 4.47 0.02 1 839 601 78 HIS HB2 H 3.25 0.02 2 840 601 78 HIS HB3 H 3.06 0.02 2 841 601 78 HIS HD2 H 7.06 0.02 1 842 601 78 HIS HE1 H 7.79 0.02 1 843 601 78 HIS C C 176.94 0.1 1 844 601 78 HIS CA C 59.53 0.1 1 845 601 78 HIS CB C 30.82 0.1 1 846 601 78 HIS CD2 C 119.76 0.1 1 847 601 78 HIS CE1 C 138.54 0.1 1 848 601 78 HIS N N 124.13 0.1 1 849 602 79 GLU H H 9.25 0.02 1 850 602 79 GLU HA H 3.94 0.02 1 851 602 79 GLU HB2 H 2.02 0.02 1 852 602 79 GLU HB3 H 2.02 0.02 1 853 602 79 GLU HG2 H 2.33 0.02 1 854 602 79 GLU HG3 H 2.33 0.02 1 855 602 79 GLU C C 179.05 0.1 1 856 602 79 GLU CA C 59.75 0.1 1 857 602 79 GLU CB C 28.81 0.1 1 858 602 79 GLU CG C 36.33 0.1 1 859 602 79 GLU N N 116.71 0.1 1 860 603 80 GLN H H 7.40 0.02 1 861 603 80 GLN HA H 4.28 0.02 1 862 603 80 GLN HB2 H 2.10 0.02 1 863 603 80 GLN HB3 H 2.10 0.02 1 864 603 80 GLN HG2 H 2.39 0.02 2 865 603 80 GLN HG3 H 2.34 0.02 2 866 603 80 GLN HE21 H 6.82 0.02 2 867 603 80 GLN HE22 H 7.48 0.02 2 868 603 80 GLN C C 178.48 0.1 1 869 603 80 GLN CA C 57.99 0.1 1 870 603 80 GLN CB C 28.89 0.1 1 871 603 80 GLN CG C 33.51 0.1 1 872 603 80 GLN N N 117.34 0.1 1 873 603 80 GLN NE2 N 111.12 0.1 1 874 604 81 THR H H 7.98 0.02 1 875 604 81 THR HA H 3.75 0.02 1 876 604 81 THR HB H 3.87 0.02 1 877 604 81 THR HG2 H 0.45 0.02 1 878 604 81 THR C C 177.35 0.1 1 879 604 81 THR CA C 65.01 0.1 1 880 604 81 THR CB C 68.34 0.1 1 881 604 81 THR CG2 C 22.53 0.1 1 882 604 81 THR N N 112.57 0.1 1 883 605 82 GLN H H 8.38 0.02 1 884 605 82 GLN HA H 3.98 0.02 1 885 605 82 GLN HB2 H 1.97 0.02 1 886 605 82 GLN HB3 H 1.97 0.02 1 887 605 82 GLN HG2 H 2.19 0.02 1 888 605 82 GLN HG3 H 2.19 0.02 1 889 605 82 GLN HE21 H 7.49 0.02 2 890 605 82 GLN HE22 H 6.91 0.02 2 891 605 82 GLN C C 178.70 0.1 1 892 605 82 GLN CA C 58.83 0.1 1 893 605 82 GLN CB C 28.42 0.1 1 894 605 82 GLN CG C 33.92 0.1 1 895 605 82 GLN N N 119.40 0.1 1 896 605 82 GLN NE2 N 112.71 0.1 1 897 606 83 LYS H H 7.16 0.02 1 898 606 83 LYS HA H 4.16 0.02 1 899 606 83 LYS HB2 H 2.05 0.02 2 900 606 83 LYS HB3 H 1.98 0.02 2 901 606 83 LYS HG2 H 1.55 0.02 2 902 606 83 LYS HG3 H 1.49 0.02 2 903 606 83 LYS HD2 H 1.78 0.02 2 904 606 83 LYS HD3 H 1.67 0.02 2 905 606 83 LYS HE2 H 3.03 0.02 1 906 606 83 LYS HE3 H 3.03 0.02 1 907 606 83 LYS C C 177.91 0.1 1 908 606 83 LYS CA C 59.38 0.1 1 909 606 83 LYS CB C 32.37 0.1 1 910 606 83 LYS CG C 24.96 0.1 1 911 606 83 LYS CD C 28.72 0.1 1 912 606 83 LYS CE C 42.25 0.1 1 913 606 83 LYS N N 120.22 0.1 1 914 607 84 VAL H H 7.65 0.02 1 915 607 84 VAL HA H 3.80 0.02 1 916 607 84 VAL HB H 2.28 0.02 1 917 607 84 VAL HG1 H 0.89 0.02 2 918 607 84 VAL HG2 H 1.24 0.02 2 919 607 84 VAL C C 178.50 0.1 1 920 607 84 VAL CA C 66.81 0.1 1 921 607 84 VAL CB C 32.10 0.1 1 922 607 84 VAL CG1 C 22.03 0.1 2 923 607 84 VAL CG2 C 22.76 0.1 2 924 607 84 VAL N N 119.84 0.1 1 925 608 85 LEU H H 8.31 0.02 1 926 608 85 LEU HA H 4.05 0.02 1 927 608 85 LEU HB2 H 1.99 0.02 2 928 608 85 LEU HB3 H 1.54 0.02 2 929 608 85 LEU HG H 2.08 0.02 1 930 608 85 LEU HD1 H 1.13 0.02 2 931 608 85 LEU HD2 H 1.03 0.02 2 932 608 85 LEU C C 180.56 0.1 1 933 608 85 LEU CA C 58.51 0.1 1 934 608 85 LEU CB C 41.32 0.1 1 935 608 85 LEU CG C 27.65 0.1 1 936 608 85 LEU CD1 C 25.74 0.1 2 937 608 85 LEU CD2 C 23.17 0.1 2 938 608 85 LEU N N 118.29 0.1 1 939 609 86 ALA H H 8.18 0.02 1 940 609 86 ALA HA H 4.28 0.02 1 941 609 86 ALA HB H 1.58 0.02 1 942 609 86 ALA C C 181.12 0.1 1 943 609 86 ALA CA C 55.23 0.1 1 944 609 86 ALA CB C 17.88 0.1 1 945 609 86 ALA N N 124.09 0.1 1 946 610 87 ASP H H 8.78 0.02 1 947 610 87 ASP HA H 4.48 0.02 1 948 610 87 ASP HB2 H 3.05 0.02 2 949 610 87 ASP HB3 H 2.59 0.02 2 950 610 87 ASP C C 179.63 0.1 1 951 610 87 ASP CA C 57.33 0.1 1 952 610 87 ASP CB C 39.77 0.1 1 953 610 87 ASP N N 122.86 0.1 1 954 611 88 MET H H 8.95 0.02 1 955 611 88 MET HA H 3.96 0.02 1 956 611 88 MET HB2 H 2.48 0.02 2 957 611 88 MET HB3 H 1.97 0.02 2 958 611 88 MET HG2 H 2.50 0.02 2 959 611 88 MET HG3 H 2.30 0.02 2 960 611 88 MET HE H 2.09 0.02 1 961 611 88 MET C C 176.94 0.1 1 962 611 88 MET CA C 60.15 0.1 1 963 611 88 MET CB C 33.70 0.1 1 964 611 88 MET CG C 31.76 0.1 1 965 611 88 MET CE C 17.35 0.1 1 966 611 88 MET N N 123.10 0.1 1 967 612 89 ALA H H 7.98 0.02 1 968 612 89 ALA HA H 4.30 0.02 1 969 612 89 ALA HB H 1.57 0.02 1 970 612 89 ALA C C 180.96 0.1 1 971 612 89 ALA CA C 55.16 0.1 1 972 612 89 ALA CB C 17.88 0.1 1 973 612 89 ALA N N 121.88 0.1 1 974 613 90 ALA H H 8.09 0.02 1 975 613 90 ALA HA H 4.21 0.02 1 976 613 90 ALA HB H 1.57 0.02 1 977 613 90 ALA C C 180.08 0.1 1 978 613 90 ALA CA C 55.04 0.1 1 979 613 90 ALA CB C 17.97 0.1 1 980 613 90 ALA N N 120.71 0.1 1 981 614 91 ALA H H 8.27 0.02 1 982 614 91 ALA HA H 4.27 0.02 1 983 614 91 ALA HB H 1.52 0.02 1 984 614 91 ALA C C 180.22 0.1 1 985 614 91 ALA CA C 55.07 0.1 1 986 614 91 ALA CB C 18.01 0.1 1 987 614 91 ALA N N 122.34 0.1 1 988 615 92 GLU H H 8.48 0.02 1 989 615 92 GLU HA H 3.98 0.02 1 990 615 92 GLU HB2 H 2.30 0.02 2 991 615 92 GLU HB3 H 2.12 0.02 2 992 615 92 GLU HG2 H 2.51 0.02 2 993 615 92 GLU HG3 H 2.26 0.02 2 994 615 92 GLU C C 179.23 0.1 1 995 615 92 GLU CA C 60.19 0.1 1 996 615 92 GLU CB C 29.81 0.1 1 997 615 92 GLU CG C 37.24 0.1 1 998 615 92 GLU N N 119.26 0.1 1 999 616 93 GLN H H 7.82 0.02 1 1000 616 93 GLN HA H 4.19 0.02 1 1001 616 93 GLN HB2 H 2.23 0.02 1 1002 616 93 GLN HB3 H 2.23 0.02 1 1003 616 93 GLN HG2 H 2.56 0.02 2 1004 616 93 GLN HG3 H 2.43 0.02 2 1005 616 93 GLN C C 178.42 0.1 1 1006 616 93 GLN CA C 58.97 0.1 1 1007 616 93 GLN CB C 28.47 0.1 1 1008 616 93 GLN CG C 34.13 0.1 1 1009 616 93 GLN N N 119.26 0.1 1 1010 617 94 GLU H H 8.48 0.02 1 1011 617 94 GLU HA H 3.99 0.02 1 1012 617 94 GLU HB2 H 2.19 0.02 2 1013 617 94 GLU HB3 H 2.09 0.02 2 1014 617 94 GLU HG2 H 2.48 0.02 2 1015 617 94 GLU HG3 H 2.25 0.02 2 1016 617 94 GLU C C 179.68 0.1 1 1017 617 94 GLU CA C 59.95 0.1 1 1018 617 94 GLU CB C 29.98 0.1 1 1019 617 94 GLU CG C 36.97 0.1 1 1020 617 94 GLU N N 120.75 0.1 1 1021 618 95 LEU H H 8.14 0.02 1 1022 618 95 LEU HA H 4.12 0.02 1 1023 618 95 LEU HB2 H 2.09 0.02 2 1024 618 95 LEU HB3 H 1.46 0.02 2 1025 618 95 LEU HG H 1.65 0.02 1 1026 618 95 LEU HD1 H 0.95 0.02 2 1027 618 95 LEU HD2 H 0.94 0.02 2 1028 618 95 LEU C C 177.56 0.1 1 1029 618 95 LEU CA C 58.52 0.1 1 1030 618 95 LEU CB C 42.05 0.1 1 1031 618 95 LEU CG C 27.13 0.1 1 1032 618 95 LEU CD1 C 27.07 0.1 2 1033 618 95 LEU CD2 C 24.66 0.1 2 1034 618 95 LEU N N 121.09 0.1 1 1035 619 96 GLU H H 8.12 0.02 1 1036 619 96 GLU HA H 4.17 0.02 1 1037 619 96 GLU HB2 H 2.26 0.02 2 1038 619 96 GLU HB3 H 2.21 0.02 2 1039 619 96 GLU HG2 H 2.49 0.02 2 1040 619 96 GLU HG3 H 2.32 0.02 2 1041 619 96 GLU C C 179.89 0.1 1 1042 619 96 GLU CA C 60.10 0.1 1 1043 619 96 GLU CB C 29.62 0.1 1 1044 619 96 GLU CG C 36.44 0.1 1 1045 619 96 GLU N N 119.04 0.1 1 1046 620 97 GLN H H 8.30 0.02 1 1047 620 97 GLN HA H 4.17 0.02 1 1048 620 97 GLN HB2 H 2.21 0.02 2 1049 620 97 GLN HB3 H 2.17 0.02 2 1050 620 97 GLN HG2 H 2.64 0.02 2 1051 620 97 GLN HG3 H 2.48 0.02 2 1052 620 97 GLN HE21 H 7.55 0.02 2 1053 620 97 GLN HE22 H 6.83 0.02 2 1054 620 97 GLN C C 178.91 0.1 1 1055 620 97 GLN CA C 58.99 0.1 1 1056 620 97 GLN CB C 28.52 0.1 1 1057 620 97 GLN CG C 34.51 0.1 1 1058 620 97 GLN N N 117.58 0.1 1 1059 620 97 GLN NE2 N 111.62 0.1 1 1060 621 98 ALA H H 8.18 0.02 1 1061 621 98 ALA HA H 4.36 0.02 1 1062 621 98 ALA HB H 1.43 0.02 1 1063 621 98 ALA C C 179.41 0.1 1 1064 621 98 ALA CA C 55.28 0.1 1 1065 621 98 ALA CB C 18.44 0.1 1 1066 621 98 ALA N N 124.56 0.1 1 1067 622 99 PHE H H 8.80 0.02 1 1068 622 99 PHE HA H 4.42 0.02 1 1069 622 99 PHE HB2 H 3.32 0.02 2 1070 622 99 PHE HB3 H 3.21 0.02 2 1071 622 99 PHE HD1 H 7.33 0.02 3 1072 622 99 PHE HD2 H 7.33 0.02 3 1073 622 99 PHE HE1 H 7.33 0.02 3 1074 622 99 PHE HE2 H 7.33 0.02 3 1075 622 99 PHE HZ H 7.35 0.02 1 1076 622 99 PHE C C 178.61 0.1 1 1077 622 99 PHE CA C 62.77 0.1 1 1078 622 99 PHE CB C 38.97 0.1 1 1079 622 99 PHE CD1 C 131.62 0.1 3 1080 622 99 PHE CD2 C 131.62 0.1 3 1081 622 99 PHE CE1 C 131.62 0.1 3 1082 622 99 PHE CE2 C 131.62 0.1 3 1083 622 99 PHE CZ C 129.98 0.1 1 1084 622 99 PHE N N 119.53 0.1 1 1085 623 100 GLU H H 8.25 0.02 1 1086 623 100 GLU HA H 4.21 0.02 1 1087 623 100 GLU HB2 H 2.26 0.02 2 1088 623 100 GLU HB3 H 2.20 0.02 2 1089 623 100 GLU HG2 H 2.63 0.02 2 1090 623 100 GLU HG3 H 2.33 0.02 2 1091 623 100 GLU C C 179.71 0.1 1 1092 623 100 GLU CA C 59.77 0.1 1 1093 623 100 GLU CB C 29.58 0.1 1 1094 623 100 GLU CG C 36.85 0.1 1 1095 623 100 GLU N N 119.04 0.1 1 1096 624 101 ARG H H 8.11 0.02 1 1097 624 101 ARG HA H 4.23 0.02 1 1098 624 101 ARG HB2 H 2.42 0.02 2 1099 624 101 ARG HB3 H 2.08 0.02 2 1100 624 101 ARG HG2 H 1.94 0.02 2 1101 624 101 ARG HG3 H 1.71 0.02 2 1102 624 101 ARG HD2 H 3.39 0.02 2 1103 624 101 ARG HD3 H 3.05 0.02 2 1104 624 101 ARG C C 177.54 0.1 1 1105 624 101 ARG CA C 57.88 0.1 1 1106 624 101 ARG CB C 29.59 0.1 1 1107 624 101 ARG CG C 25.56 0.1 1 1108 624 101 ARG CD C 43.17 0.1 1 1109 624 101 ARG N N 121.89 0.1 1 1110 625 102 TRP H H 8.70 0.02 1 1111 625 102 TRP HA H 4.18 0.02 1 1112 625 102 TRP HB2 H 3.73 0.02 2 1113 625 102 TRP HB3 H 3.27 0.02 2 1114 625 102 TRP HD1 H 7.13 0.02 1 1115 625 102 TRP HE1 H 10.45 0.02 1 1116 625 102 TRP HE3 H 7.32 0.02 1 1117 625 102 TRP HZ2 H 7.41 0.02 1 1118 625 102 TRP HZ3 H 7.14 0.02 1 1119 625 102 TRP HH2 H 7.21 0.02 1 1120 625 102 TRP C C 176.82 0.1 1 1121 625 102 TRP CA C 61.67 0.1 1 1122 625 102 TRP CB C 28.56 0.1 1 1123 625 102 TRP CD1 C 125.56 0.1 1 1124 625 102 TRP CE3 C 120.52 0.1 1 1125 625 102 TRP CZ2 C 114.23 0.1 1 1126 625 102 TRP CZ3 C 121.65 0.1 1 1127 625 102 TRP CH2 C 124.28 0.1 1 1128 625 102 TRP N N 120.97 0.1 1 1129 625 102 TRP NE1 N 129.88 0.1 1 1130 626 103 GLU H H 8.44 0.02 1 1131 626 103 GLU HA H 3.47 0.02 1 1132 626 103 GLU HB2 H 2.13 0.02 2 1133 626 103 GLU HB3 H 1.97 0.02 2 1134 626 103 GLU HG2 H 2.39 0.02 2 1135 626 103 GLU HG3 H 2.11 0.02 2 1136 626 103 GLU C C 179.58 0.1 1 1137 626 103 GLU CA C 60.06 0.1 1 1138 626 103 GLU CB C 29.84 0.1 1 1139 626 103 GLU CG C 37.33 0.1 1 1140 626 103 GLU N N 116.88 0.1 1 1141 627 104 TYR H H 8.04 0.02 1 1142 627 104 TYR HA H 4.20 0.02 1 1143 627 104 TYR HB2 H 3.26 0.02 2 1144 627 104 TYR HB3 H 3.23 0.02 2 1145 627 104 TYR HD1 H 7.06 0.02 3 1146 627 104 TYR HD2 H 7.06 0.02 3 1147 627 104 TYR HE1 H 6.75 0.02 3 1148 627 104 TYR HE2 H 6.75 0.02 3 1149 627 104 TYR C C 177.19 0.1 1 1150 627 104 TYR CA C 61.09 0.1 1 1151 627 104 TYR CB C 38.54 0.1 1 1152 627 104 TYR CD1 C 133.37 0.1 3 1153 627 104 TYR CD2 C 133.37 0.1 3 1154 627 104 TYR CE1 C 118.05 0.1 3 1155 627 104 TYR CE2 C 118.05 0.1 3 1156 627 104 TYR N N 120.58 0.1 1 1157 628 105 LEU H H 8.49 0.02 1 1158 628 105 LEU HA H 3.77 0.02 1 1159 628 105 LEU HB2 H 1.96 0.02 2 1160 628 105 LEU HB3 H 1.25 0.02 2 1161 628 105 LEU HG H 2.02 0.02 1 1162 628 105 LEU HD1 H 0.89 0.02 2 1163 628 105 LEU HD2 H 0.90 0.02 2 1164 628 105 LEU C C 179.22 0.1 1 1165 628 105 LEU CA C 57.79 0.1 1 1166 628 105 LEU CB C 43.15 0.1 1 1167 628 105 LEU CG C 27.42 0.1 1 1168 628 105 LEU CD1 C 26.18 0.1 2 1169 628 105 LEU CD2 C 23.65 0.1 2 1170 628 105 LEU N N 119.47 0.1 1 1171 629 106 GLU H H 8.46 0.02 1 1172 629 106 GLU HA H 3.76 0.02 1 1173 629 106 GLU HB2 H 1.57 0.02 2 1174 629 106 GLU HB3 H 1.46 0.02 2 1175 629 106 GLU HG2 H 1.70 0.02 2 1176 629 106 GLU HG3 H 1.49 0.02 2 1177 629 106 GLU C C 178.96 0.1 1 1178 629 106 GLU CA C 59.33 0.1 1 1179 629 106 GLU CB C 28.94 0.1 1 1180 629 106 GLU CG C 35.77 0.1 1 1181 629 106 GLU N N 119.17 0.1 1 1182 630 107 ALA H H 7.53 0.02 1 1183 630 107 ALA HA H 4.07 0.02 1 1184 630 107 ALA HB H 1.39 0.02 1 1185 630 107 ALA C C 181.19 0.1 1 1186 630 107 ALA CA C 54.73 0.1 1 1187 630 107 ALA CB C 17.57 0.1 1 1188 630 107 ALA N N 120.96 0.1 1 1189 631 108 LEU H H 7.72 0.02 1 1190 631 108 LEU HA H 3.89 0.02 1 1191 631 108 LEU HB2 H 1.60 0.02 2 1192 631 108 LEU HB3 H 1.34 0.02 2 1193 631 108 LEU HG H 1.36 0.02 1 1194 631 108 LEU HD1 H 0.66 0.02 2 1195 631 108 LEU HD2 H 0.68 0.02 2 1196 631 108 LEU C C 179.77 0.1 1 1197 631 108 LEU CA C 57.27 0.1 1 1198 631 108 LEU CB C 42.29 0.1 1 1199 631 108 LEU CG C 26.35 0.1 1 1200 631 108 LEU CD1 C 25.01 0.1 2 1201 631 108 LEU CD2 C 23.47 0.1 2 1202 631 108 LEU N N 119.95 0.1 1 1203 632 109 LYS H H 8.01 0.02 1 1204 632 109 LYS HA H 3.85 0.02 1 1205 632 109 LYS HB2 H 1.89 0.02 2 1206 632 109 LYS HB3 H 1.74 0.02 2 1207 632 109 LYS HG2 H 1.41 0.02 2 1208 632 109 LYS HG3 H 1.34 0.02 2 1209 632 109 LYS HD2 H 1.68 0.02 1 1210 632 109 LYS HD3 H 1.68 0.02 1 1211 632 109 LYS HE2 H 2.92 0.02 2 1212 632 109 LYS HE3 H 2.92 0.02 2 1213 632 109 LYS C C 177.42 0.1 1 1214 632 109 LYS CA C 59.01 0.1 1 1215 632 109 LYS CB C 32.37 0.1 1 1216 632 109 LYS CG C 24.46 0.1 1 1217 632 109 LYS CD C 29.53 0.1 1 1218 632 109 LYS CE C 41.84 0.1 1 1219 632 109 LYS N N 119.78 0.1 1 1220 633 110 ASN H H 7.85 0.02 1 1221 633 110 ASN HA H 4.72 0.02 1 1222 633 110 ASN HB2 H 2.92 0.02 2 1223 633 110 ASN HB3 H 2.72 0.02 2 1224 633 110 ASN HD21 H 7.56 0.02 2 1225 633 110 ASN HD22 H 6.95 0.02 2 1226 633 110 ASN C C 175.89 0.1 1 1227 633 110 ASN CA C 53.75 0.1 1 1228 633 110 ASN CB C 39.30 0.1 1 1229 633 110 ASN N N 115.25 0.1 1 1230 633 110 ASN ND2 N 114.17 0.1 1 1231 634 111 GLY H H 7.85 0.02 1 1232 634 111 GLY HA2 H 4.00 0.02 2 1233 634 111 GLY HA3 H 3.97 0.02 2 1234 634 111 GLY C C 173.75 0.1 1 1235 634 111 GLY CA C 45.81 0.1 1 1236 634 111 GLY N N 109.16 0.1 1 1237 635 112 GLY H H 8.01 0.02 1 1238 635 112 GLY HA2 H 3.73 0.02 1 1239 635 112 GLY HA3 H 3.73 0.02 1 1240 635 112 GLY C C 178.91 0.1 1 1241 635 112 GLY CA C 46.10 0.1 1 1242 635 112 GLY N N 115.19 0.1 1 stop_ save_