data_18982 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Transcriptional regulatory protein ; _BMRB_accession_number 18982 _BMRB_flat_file_name bmr18982.str _Entry_type original _Submission_date 2013-01-28 _Accession_date 2013-01-28 _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 'de Chiara' Cesira . . 2 Kelly Geoff . . 3 Pastore Annalisa . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 758 "13C chemical shifts" 390 "15N chemical shifts" 124 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-12-09 original author . stop_ _Original_release_date 2013-12-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Protein-Protein Interactions as a Strategy towards Protein-Specific Drug Design: The Example of Ataxin-1' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24155902 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'de Chiara' Cesira . . 2 Menon Rajesh P. . 3 Kelly Geoff . . 4 Pastore Annalisa . . stop_ _Journal_abbreviation 'PLoS One' _Journal_volume 8 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e76456 _Page_last e76456 _Year 2013 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_Citation_2 _Saveframe_category citation _Citation_full . _Citation_title '1H,13C, and 15N resonance assignment of the ataxin-1 AXH domain in complex with CIC ligand peptide' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'de Chiara' Cesira . . 2 Kelly Geoff . . 3 Pastore Annalisa . . stop_ _Journal_abbreviation 'Not known' _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CIC_polypeptid _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CIC_polypeptide $CIC_polypeptide Ataxin-1_AXH $Ataxin-1_AXH stop_ _System_molecular_weight 15471.7 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Modulation of transcriptional repression of specific genes' stop_ _Database_query_date . _Details 'Complex between ataxin-1 AXH domain and a ligand-peptide from CIC' save_ ######################## # Monomeric polymers # ######################## save_CIC_polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CIC_polypeptide _Molecular_mass 1726.026 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence VFPWHSLVPFLAPSQ loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 34 VAL 2 35 PHE 3 36 PRO 4 37 TRP 5 38 HIS 6 39 SER 7 40 LEU 8 41 VAL 9 42 PRO 10 43 PHE 11 44 LEU 12 45 ALA 13 46 PRO 14 47 SER 15 48 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-29 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 2M41 "Solution Structure Of The Axh Domain Of Ataxin-1 In Complex With Ligand Peptide From Capicua" 100.00 15 100.00 100.00 1.50e+00 PDB 4J2J "Crystal Structure Of Axh Domain Complex With Capicua" 100.00 21 100.00 100.00 1.09e+00 PDB 4J2L "Crystal Structure Of Axh Domain Complexed With Capicua" 100.00 28 100.00 100.00 1.02e+00 DBJ BAE27813 "unnamed protein product [Mus musculus]" 100.00 1604 100.00 100.00 1.77e+00 DBJ BAE27978 "unnamed protein product [Mus musculus]" 100.00 2510 100.00 100.00 1.81e+00 DBJ BAI45609 "capicua homolog [synthetic construct]" 100.00 1608 100.00 100.00 1.81e+00 DBJ BAP18650 "CIC-FOXO4 fusion protein [Homo sapiens]" 100.00 1756 100.00 100.00 1.89e+00 GB AAI40444 "Capicua homolog (Drosophila), partial [synthetic construct]" 100.00 1608 100.00 100.00 1.81e+00 GB AAI52805 "Capicua homolog (Drosophila), partial [synthetic construct]" 100.00 1606 100.00 100.00 1.77e+00 GB AAK73515 "capicua protein [Homo sapiens]" 100.00 1608 100.00 100.00 1.81e+00 GB AAK73516 "capicua protein [Mus musculus]" 100.00 1606 100.00 100.00 1.77e+00 GB ABD61704 "capicua-like protein/double homeodomain 4 fusion protein [Homo sapiens]" 100.00 1669 100.00 100.00 1.78e+00 REF NP_001289740 "protein capicua homolog isoform CIC-L [Mus musculus]" 100.00 2510 100.00 100.00 1.81e+00 REF NP_001291744 "protein capicua homolog isoform CIC-L [Homo sapiens]" 100.00 2517 100.00 100.00 1.86e+00 REF NP_055940 "protein capicua homolog isoform CIC-S [Homo sapiens]" 100.00 1608 100.00 100.00 1.81e+00 REF NP_082158 "protein capicua homolog isoform CIC-S [Mus musculus]" 100.00 1604 100.00 100.00 1.77e+00 REF XP_001153776 "PREDICTED: protein capicua homolog isoform X2 [Pan troglodytes]" 100.00 1608 100.00 100.00 1.81e+00 SP Q924A2 "RecName: Full=Protein capicua homolog" 100.00 2510 100.00 100.00 1.81e+00 SP Q96RK0 "RecName: Full=Protein capicua homolog" 100.00 1608 100.00 100.00 1.81e+00 stop_ save_ save_Ataxin-1_AXH _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ataxin-1_AXH _Molecular_mass 13517.461 _Mol_thiol_state 'all free' _Details . _Residue_count 126 _Mol_residue_sequence ; GAMAPPTLPPYFMKGSIIQL ANGELKKVEDLKTEDFIQSA EISNDLKIDSSTVERIEDSH SPGVAVIQFAVGEHRAQVSV EVLVEYPFFVFGQGWSSCCP ERTSQLFDLPCSKLSVGDVC ISLTLK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 564 GLY 2 565 ALA 3 566 MET 4 567 ALA 5 568 PRO 6 569 PRO 7 570 THR 8 571 LEU 9 572 PRO 10 573 PRO 11 574 TYR 12 575 PHE 13 576 MET 14 577 LYS 15 578 GLY 16 579 SER 17 580 ILE 18 581 ILE 19 582 GLN 20 583 LEU 21 584 ALA 22 585 ASN 23 586 GLY 24 587 GLU 25 588 LEU 26 589 LYS 27 590 LYS 28 591 VAL 29 592 GLU 30 593 ASP 31 594 LEU 32 595 LYS 33 596 THR 34 597 GLU 35 598 ASP 36 599 PHE 37 600 ILE 38 601 GLN 39 602 SER 40 603 ALA 41 604 GLU 42 605 ILE 43 606 SER 44 607 ASN 45 608 ASP 46 609 LEU 47 610 LYS 48 611 ILE 49 612 ASP 50 613 SER 51 614 SER 52 615 THR 53 616 VAL 54 617 GLU 55 618 ARG 56 619 ILE 57 620 GLU 58 621 ASP 59 622 SER 60 623 HIS 61 624 SER 62 625 PRO 63 626 GLY 64 627 VAL 65 628 ALA 66 629 VAL 67 630 ILE 68 631 GLN 69 632 PHE 70 633 ALA 71 634 VAL 72 635 GLY 73 636 GLU 74 637 HIS 75 638 ARG 76 639 ALA 77 640 GLN 78 641 VAL 79 642 SER 80 643 VAL 81 644 GLU 82 645 VAL 83 646 LEU 84 647 VAL 85 648 GLU 86 649 TYR 87 650 PRO 88 651 PHE 89 652 PHE 90 653 VAL 91 654 PHE 92 655 GLY 93 656 GLN 94 657 GLY 95 658 TRP 96 659 SER 97 660 SER 98 661 CYS 99 662 CYS 100 663 PRO 101 664 GLU 102 665 ARG 103 666 THR 104 667 SER 105 668 GLN 106 669 LEU 107 670 PHE 108 671 ASP 109 672 LEU 110 673 PRO 111 674 CYS 112 675 SER 113 676 LYS 114 677 LEU 115 678 SER 116 679 VAL 117 680 GLY 118 681 ASP 119 682 VAL 120 683 CYS 121 684 ILE 122 685 SER 123 686 LEU 124 687 THR 125 688 LEU 126 689 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-19 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 1OA8 "Axh Domain Of Human Spinocerebellar Ataxin-1" 99.21 133 99.20 99.20 4.76e-84 PDB 2M41 "Solution Structure Of The Axh Domain Of Ataxin-1 In Complex With Ligand Peptide From Capicua" 100.00 126 100.00 100.00 5.25e-86 PDB 4APT "The Structure Of The Axh Domain Of Ataxin-1." 100.00 126 100.00 100.00 5.25e-86 PDB 4AQP "The Structure Of The Axh Domain Of Ataxin-1." 100.00 126 100.00 100.00 5.25e-86 PDB 4J2L "Crystal Structure Of Axh Domain Complexed With Capicua" 99.21 129 99.20 99.20 6.47e-84 DBJ BAC33290 "unnamed protein product [Mus musculus]" 97.62 791 98.37 99.19 3.01e-77 EMBL CAA55793 "ataxin-1 [Homo sapiens]" 99.21 816 99.20 99.20 5.60e-80 EMBL CAA58533 "ataxin-1 [Mus musculus]" 97.62 792 97.56 98.37 2.85e-76 EMBL CAA62822 "sca1 [Rattus norvegicus]" 99.21 789 98.40 98.40 1.76e-78 GB AAH58178 "Atxn1 protein [Mus musculus]" 97.62 791 98.37 99.19 3.01e-77 GB AAI17126 "Ataxin 1 [Homo sapiens]" 99.21 815 99.20 99.20 5.41e-80 GB ADR83271 "ataxin 1 (ATXN1), transcript variant 2 [synthetic construct]" 99.21 815 99.20 99.20 5.41e-80 GB AIC49678 "ATXN1, partial [synthetic construct]" 99.21 815 99.20 99.20 5.41e-80 GB EAW55372 "ataxin 1, isoform CRA_c [Homo sapiens]" 99.21 540 99.20 99.20 2.40e-81 PRF 2210312A "rsca1 gene" 99.21 789 98.40 98.40 1.76e-78 REF NP_000323 "ataxin-1 [Homo sapiens]" 99.21 815 99.20 99.20 5.41e-80 REF NP_001121636 "ataxin-1 [Homo sapiens]" 99.21 815 99.20 99.20 5.41e-80 REF NP_001186233 "ataxin-1 isoform b [Mus musculus]" 97.62 791 98.37 99.19 3.01e-77 REF NP_033150 "ataxin-1 isoform b [Mus musculus]" 97.62 791 98.37 99.19 3.01e-77 REF NP_036858 "ataxin-1 [Rattus norvegicus]" 99.21 789 98.40 98.40 1.76e-78 SP P54253 "RecName: Full=Ataxin-1; AltName: Full=Spinocerebellar ataxia type 1 protein [Homo sapiens]" 99.21 815 99.20 99.20 5.41e-80 SP P54254 "RecName: Full=Ataxin-1; AltName: Full=Spinocerebellar ataxia type 1 protein homolog [Mus musculus]" 97.62 791 98.37 99.19 3.01e-77 SP Q63540 "RecName: Full=Ataxin-1; AltName: Full=Spinocerebellar ataxia type 1 protein homolog [Rattus norvegicus]" 99.21 789 98.40 98.40 1.76e-78 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CIC_polypeptide Humans 9606 Eukaryota Metazoa Homo sapiens $Ataxin-1_AXH Humans 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 $CIC_polypeptide 'chemical synthesis' . Escherichia coli . n/a $Ataxin-1_AXH 'recombinant technology' . Escherichia coli . PET24D 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 $CIC_polypeptide 0.5 mM '[U-100% 13C; U-100% 15N]' $Ataxin-1_AXH 0.6 mM 'natural abundance' H2O 90 mM 'natural abundance' D2O 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CIC_polypeptide 0.5 mM '[U-100% 15N]' $Ataxin-1_AXH 0.6 mM 'natural abundance' H2O 90 mM 'natural abundance' D2O 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'automated NOEs assignment' refinement 'structure solution' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' '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_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_15N-13C-filtered,_15N-13C-edited_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-13C-filtered, 15N-13C-edited NOESY' _Sample_label $sample_1 save_ save_2D_15N-13C-rejected_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-13C-rejected NOESY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 6.8 . pH pressure 1 . atm temperature 310 . 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 water C 13 protons ppm 0.0 internal indirect . . . 0.251449530 water H 1 protons ppm 4.754 internal direct . . . 1 water N 15 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_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HCCH-TOCSY' '3D HNCA' '3D HNCACB' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Ataxin-1_AXH _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 1 567 4 ALA H H 8.240 0.002 1 2 567 4 ALA HA H 4.594 0.002 1 3 567 4 ALA HB H 1.307 0.002 1 4 567 4 ALA CA C 50.310 0.002 1 5 567 4 ALA CB C 18.205 0.002 1 6 567 4 ALA N N 126.332 0.002 1 7 568 5 PRO HA H 4.696 0.002 1 8 568 5 PRO HB2 H 2.318 0.002 1 9 568 5 PRO HB3 H 1.916 0.002 1 10 568 5 PRO HG2 H 1.969 0.002 1 11 568 5 PRO HG3 H 1.969 0.002 1 12 568 5 PRO HD2 H 3.778 0.002 1 13 568 5 PRO HD3 H 3.572 0.002 1 14 568 5 PRO CB C 30.925 0.002 1 15 568 5 PRO CG C 27.337 0.002 1 16 568 5 PRO CD C 50.310 0.002 1 17 569 6 PRO HA H 4.497 0.002 1 18 569 6 PRO HB2 H 2.299 0.002 1 19 569 6 PRO HB3 H 1.947 0.002 1 20 569 6 PRO HD2 H 3.805 0.002 1 21 569 6 PRO HD3 H 3.630 0.002 1 22 569 6 PRO CA C 63.169 0.002 1 23 569 6 PRO CB C 32.075 0.002 1 24 569 6 PRO CD C 50.310 0.002 1 25 570 7 THR H H 7.896 0.002 1 26 570 7 THR HA H 4.341 0.002 1 27 570 7 THR HB H 4.133 0.002 1 28 570 7 THR HG2 H 1.171 0.002 1 29 570 7 THR CA C 61.240 0.002 1 30 570 7 THR CB C 70.564 0.002 1 31 570 7 THR CG2 C 21.793 0.002 1 32 570 7 THR N N 112.590 0.002 1 33 571 8 LEU H H 8.346 0.002 1 34 571 8 LEU HA H 4.737 0.002 1 35 571 8 LEU HB2 H 1.599 0.002 1 36 571 8 LEU HB3 H 1.528 0.002 1 37 571 8 LEU HD1 H 0.789 0.002 1 38 571 8 LEU HD2 H 0.878 0.002 1 39 571 8 LEU CB C 42.363 0.002 1 40 571 8 LEU CD1 C 26.033 0.002 1 41 571 8 LEU CD2 C 24.728 0.002 1 42 571 8 LEU N N 124.380 0.002 1 43 572 9 PRO HA H 4.435 0.002 1 44 572 9 PRO HB2 H 1.772 0.002 1 45 572 9 PRO HB3 H 0.561 0.002 1 46 572 9 PRO HG2 H 2.009 0.002 1 47 572 9 PRO HG3 H 1.860 0.002 1 48 572 9 PRO HD2 H 4.138 0.002 1 49 572 9 PRO HD3 H 3.532 0.002 1 50 572 9 PRO CA C 60.597 0.002 1 51 572 9 PRO CB C 31.111 0.002 1 52 572 9 PRO CG C 27.896 0.002 1 53 572 9 PRO CD C 50.310 0.002 1 54 573 10 PRO HA H 4.318 0.002 1 55 573 10 PRO HB2 H 2.193 0.002 1 56 573 10 PRO HB3 H 1.942 0.002 1 57 573 10 PRO HG2 H 2.097 0.002 1 58 573 10 PRO HG3 H 1.555 0.002 1 59 573 10 PRO HD2 H 3.534 0.002 1 60 573 10 PRO HD3 H 3.106 0.002 1 61 573 10 PRO CA C 63.491 0.002 1 62 573 10 PRO CB C 31.754 0.002 1 63 573 10 PRO CG C 27.011 0.002 1 64 573 10 PRO CD C 49.988 0.002 1 65 574 11 TYR H H 5.304 0.002 1 66 574 11 TYR HA H 3.605 0.002 1 67 574 11 TYR HB2 H 1.902 0.002 1 68 574 11 TYR HB3 H 1.020 0.002 1 69 574 11 TYR HD1 H 5.660 0.002 1 70 574 11 TYR HD2 H 5.660 0.002 1 71 574 11 TYR HE1 H 6.405 0.002 1 72 574 11 TYR HE2 H 6.405 0.002 1 73 574 11 TYR CA C 55.132 0.002 1 74 574 11 TYR CB C 35.290 0.002 1 75 574 11 TYR CD2 C 132.574 0.002 1 76 574 11 TYR CE2 C 118.902 0.002 1 77 574 11 TYR N N 112.836 0.002 1 78 575 12 PHE H H 5.512 0.002 1 79 575 12 PHE HA H 4.098 0.002 1 80 575 12 PHE HB2 H 2.115 0.002 1 81 575 12 PHE HB3 H 0.779 0.002 1 82 575 12 PHE HD1 H 6.042 0.002 1 83 575 12 PHE HD2 H 6.042 0.002 1 84 575 12 PHE HE1 H 6.880 0.002 1 85 575 12 PHE HE2 H 6.880 0.002 1 86 575 12 PHE HZ H 7.166 0.002 1 87 575 12 PHE CA C 56.418 0.002 1 88 575 12 PHE CB C 38.184 0.002 1 89 575 12 PHE CD1 C 129.566 0.002 1 90 575 12 PHE CE1 C 131.754 0.002 1 91 575 12 PHE CZ C 129.839 0.002 1 92 575 12 PHE N N 109.909 0.002 1 93 576 13 MET H H 6.796 0.002 1 94 576 13 MET HA H 4.537 0.002 1 95 576 13 MET HB2 H 2.018 0.002 1 96 576 13 MET HB3 H 1.968 0.002 1 97 576 13 MET HG2 H 2.826 0.002 1 98 576 13 MET HG3 H 2.748 0.002 1 99 576 13 MET HE H 2.136 0.002 1 100 576 13 MET CA C 54.811 0.002 1 101 576 13 MET CB C 32.229 0.002 1 102 576 13 MET CG C 32.075 0.002 1 103 576 13 MET CE C 17.227 0.002 1 104 576 13 MET N N 113.672 0.002 1 105 577 14 LYS H H 8.730 0.002 1 106 577 14 LYS HA H 3.795 0.002 1 107 577 14 LYS HB2 H 2.117 0.002 1 108 577 14 LYS HB3 H 1.684 0.002 1 109 577 14 LYS HG2 H 1.337 0.002 1 110 577 14 LYS HG3 H 1.225 0.002 1 111 577 14 LYS HD2 H 2.035 0.002 1 112 577 14 LYS HD3 H 1.760 0.002 1 113 577 14 LYS HE2 H 2.984 0.002 1 114 577 14 LYS HE3 H 2.984 0.002 1 115 577 14 LYS CA C 58.990 0.002 1 116 577 14 LYS CB C 32.718 0.002 1 117 577 14 LYS CG C 25.967 0.002 1 118 577 14 LYS CD C 29.182 0.002 1 119 577 14 LYS CE C 42.666 0.002 1 120 577 14 LYS N N 127.447 0.002 1 121 578 15 GLY H H 11.177 0.002 1 122 578 15 GLY HA2 H 4.359 0.002 1 123 578 15 GLY HA3 H 3.603 0.002 1 124 578 15 GLY CA C 44.622 0.002 1 125 578 15 GLY N N 119.992 0.002 1 126 579 16 SER H H 8.334 0.002 1 127 579 16 SER HA H 4.344 0.002 1 128 579 16 SER HB2 H 3.931 0.002 1 129 579 16 SER HB3 H 3.725 0.002 1 130 579 16 SER CA C 61.240 0.002 1 131 579 16 SER CB C 63.812 0.002 1 132 579 16 SER N N 118.781 0.002 1 133 580 17 ILE H H 8.582 0.002 1 134 580 17 ILE HA H 4.072 0.002 1 135 580 17 ILE HB H 1.874 0.002 1 136 580 17 ILE HG12 H 1.599 0.002 1 137 580 17 ILE HG13 H 1.367 0.002 1 138 580 17 ILE HG2 H 0.800 0.002 1 139 580 17 ILE HD1 H 0.718 0.002 1 140 580 17 ILE CA C 60.597 0.002 1 141 580 17 ILE CB C 36.576 0.002 1 142 580 17 ILE CG1 C 26.610 0.002 1 143 580 17 ILE CG2 C 20.180 0.002 1 144 580 17 ILE CD1 C 10.857 0.002 1 145 580 17 ILE N N 125.276 0.002 1 146 581 18 ILE H H 9.398 0.002 1 147 581 18 ILE HA H 4.990 0.002 1 148 581 18 ILE HB H 2.187 0.002 1 149 581 18 ILE HG12 H 1.975 0.002 1 150 581 18 ILE HG13 H 1.239 0.002 1 151 581 18 ILE HG2 H 0.756 0.002 1 152 581 18 ILE HD1 H 0.727 0.002 1 153 581 18 ILE CA C 55.775 0.002 1 154 581 18 ILE CB C 36.898 0.002 1 155 581 18 ILE CG1 C 26.289 0.002 1 156 581 18 ILE CG2 C 17.287 0.002 1 157 581 18 ILE CD1 C 9.893 0.002 1 158 581 18 ILE N N 129.936 0.002 1 159 582 19 GLN H H 8.775 0.002 1 160 582 19 GLN HA H 4.950 0.002 1 161 582 19 GLN HB2 H 1.954 0.002 1 162 582 19 GLN HB3 H 1.467 0.002 1 163 582 19 GLN HG2 H 2.503 0.002 1 164 582 19 GLN HG3 H 1.970 0.002 1 165 582 19 GLN HE21 H 7.564 0.002 1 166 582 19 GLN HE22 H 6.754 0.002 1 167 582 19 GLN CB C 30.789 0.002 1 168 582 19 GLN CG C 33.860 0.002 1 169 582 19 GLN N N 125.774 0.002 1 170 582 19 GLN NE2 N 112.128 0.002 1 171 583 20 LEU H H 9.087 0.002 1 172 583 20 LEU HA H 4.206 0.002 1 173 583 20 LEU HB2 H 1.901 0.002 1 174 583 20 LEU HB3 H 1.303 0.002 1 175 583 20 LEU HG H 1.472 0.002 1 176 583 20 LEU HD1 H 0.614 0.002 1 177 583 20 LEU HD2 H 0.389 0.002 1 178 583 20 LEU CA C 54.489 0.002 1 179 583 20 LEU CB C 40.709 0.002 1 180 583 20 LEU CG C 27.011 0.002 1 181 583 20 LEU CD1 C 25.054 0.002 1 182 583 20 LEU CD2 C 22.109 0.002 1 183 583 20 LEU N N 128.922 0.002 1 184 584 21 ALA H H 7.180 0.002 1 185 584 21 ALA HA H 4.261 0.002 1 186 584 21 ALA HB H 1.393 0.002 1 187 584 21 ALA CA C 55.132 0.002 1 188 584 21 ALA CB C 20.180 0.002 1 189 584 21 ALA N N 121.554 0.002 1 190 585 22 ASN H H 7.867 0.002 1 191 585 22 ASN HA H 4.480 0.002 1 192 585 22 ASN HB2 H 3.192 0.002 1 193 585 22 ASN HB3 H 2.576 0.002 1 194 585 22 ASN HD21 H 7.259 0.002 1 195 585 22 ASN HD22 H 6.949 0.002 1 196 585 22 ASN CA C 52.239 0.002 1 197 585 22 ASN CB C 37.121 0.002 1 198 585 22 ASN N N 112.742 0.002 1 199 585 22 ASN ND2 N 109.328 0.002 1 200 586 23 GLY H H 7.915 0.002 1 201 586 23 GLY HA2 H 4.325 0.002 1 202 586 23 GLY HA3 H 3.460 0.002 1 203 586 23 GLY CA C 44.949 0.002 1 204 586 23 GLY N N 107.970 0.002 1 205 587 24 GLU H H 7.677 0.002 1 206 587 24 GLU HA H 4.019 0.002 1 207 587 24 GLU HB2 H 1.964 0.002 1 208 587 24 GLU HB3 H 1.856 0.002 1 209 587 24 GLU HG2 H 2.175 0.002 1 210 587 24 GLU HG3 H 2.016 0.002 1 211 587 24 GLU CA C 57.061 0.002 1 212 587 24 GLU CB C 30.599 0.002 1 213 587 24 GLU CG C 36.795 0.002 1 214 587 24 GLU N N 121.800 0.002 1 215 588 25 LEU H H 8.184 0.002 1 216 588 25 LEU HA H 5.323 0.002 1 217 588 25 LEU HB2 H 1.709 0.002 1 218 588 25 LEU HB3 H 1.101 0.002 1 219 588 25 LEU HG H 1.727 0.002 1 220 588 25 LEU HD1 H 0.854 0.002 1 221 588 25 LEU HD2 H 0.706 0.002 1 222 588 25 LEU CA C 52.882 0.002 1 223 588 25 LEU CB C 42.666 0.002 1 224 588 25 LEU CG C 26.359 0.002 1 225 588 25 LEU CD1 C 25.380 0.002 1 226 588 25 LEU CD2 C 23.097 0.002 1 227 588 25 LEU N N 121.539 0.002 1 228 589 26 LYS H H 9.189 0.002 1 229 589 26 LYS HA H 4.566 0.002 1 230 589 26 LYS HB2 H 1.648 0.002 1 231 589 26 LYS HB3 H 1.318 0.002 1 232 589 26 LYS HG2 H 1.397 0.002 1 233 589 26 LYS HG3 H 1.270 0.002 1 234 589 26 LYS HD2 H 1.459 0.002 1 235 589 26 LYS HD3 H 1.459 0.002 1 236 589 26 LYS HE2 H 2.796 0.002 1 237 589 26 LYS HE3 H 2.732 0.002 1 238 589 26 LYS CA C 55.131 0.002 1 239 589 26 LYS CB C 38.184 0.002 1 240 589 26 LYS CG C 26.289 0.002 1 241 589 26 LYS CD C 29.825 0.002 1 242 589 26 LYS CE C 42.013 0.002 1 243 589 26 LYS N N 123.649 0.002 1 244 590 27 LYS H H 8.792 0.002 1 245 590 27 LYS HA H 4.784 0.002 1 246 590 27 LYS HB2 H 2.013 0.002 1 247 590 27 LYS HB3 H 1.591 0.002 1 248 590 27 LYS HG2 H 1.468 0.002 1 249 590 27 LYS HG3 H 1.304 0.002 1 250 590 27 LYS HD2 H 1.819 0.002 1 251 590 27 LYS HD3 H 1.700 0.002 1 252 590 27 LYS HE2 H 2.985 0.002 1 253 590 27 LYS HE3 H 2.985 0.002 1 254 590 27 LYS CB C 32.397 0.002 1 255 590 27 LYS CG C 26.359 0.002 1 256 590 27 LYS CD C 29.294 0.002 1 257 590 27 LYS CE C 42.340 0.002 1 258 590 27 LYS N N 122.290 0.002 1 259 591 28 VAL H H 8.695 0.002 1 260 591 28 VAL HA H 3.999 0.002 1 261 591 28 VAL HB H 2.095 0.002 1 262 591 28 VAL HG1 H 1.174 0.002 1 263 591 28 VAL HG2 H 1.116 0.002 1 264 591 28 VAL CA C 65.420 0.002 1 265 591 28 VAL CB C 32.397 0.002 1 266 591 28 VAL CG1 C 22.445 0.002 1 267 591 28 VAL CG2 C 20.162 0.002 1 268 591 28 VAL N N 123.684 0.002 1 269 592 29 GLU H H 10.608 0.002 1 270 592 29 GLU HA H 4.514 0.002 1 271 592 29 GLU HB2 H 2.355 0.002 1 272 592 29 GLU HB3 H 2.129 0.002 1 273 592 29 GLU HG2 H 2.440 0.002 1 274 592 29 GLU HG3 H 2.200 0.002 1 275 592 29 GLU CA C 58.347 0.002 1 276 592 29 GLU CB C 27.663 0.002 1 277 592 29 GLU CG C 34.838 0.002 1 278 592 29 GLU N N 121.584 0.002 1 279 593 30 ASP H H 8.397 0.002 1 280 593 30 ASP HA H 4.997 0.002 1 281 593 30 ASP HB2 H 2.946 0.002 1 282 593 30 ASP HB3 H 2.835 0.002 1 283 593 30 ASP CA C 54.168 0.002 1 284 593 30 ASP CB C 42.013 0.002 1 285 593 30 ASP N N 122.907 0.002 1 286 594 31 LEU H H 7.299 0.002 1 287 594 31 LEU HA H 4.130 0.002 1 288 594 31 LEU HB2 H 2.086 0.002 1 289 594 31 LEU HB3 H 1.121 0.002 1 290 594 31 LEU HG H 2.026 0.002 1 291 594 31 LEU HD1 H 1.115 0.002 1 292 594 31 LEU HD2 H 0.512 0.002 1 293 594 31 LEU CA C 56.418 0.002 1 294 594 31 LEU CB C 42.666 0.002 1 295 594 31 LEU CG C 26.932 0.002 1 296 594 31 LEU CD1 C 28.218 0.002 1 297 594 31 LEU CD2 C 23.717 0.002 1 298 594 31 LEU N N 120.611 0.002 1 299 595 32 LYS H H 9.161 0.002 1 300 595 32 LYS HA H 4.926 0.002 1 301 595 32 LYS HB2 H 2.181 0.002 1 302 595 32 LYS HB3 H 1.632 0.002 1 303 595 32 LYS HG2 H 1.579 0.002 1 304 595 32 LYS HG3 H 1.579 0.002 1 305 595 32 LYS HD2 H 1.794 0.002 1 306 595 32 LYS HD3 H 1.733 0.002 1 307 595 32 LYS CA C 53.203 0.002 1 308 595 32 LYS CB C 36.143 0.002 1 309 595 32 LYS CG C 24.402 0.002 1 310 595 32 LYS CD C 28.642 0.002 1 311 595 32 LYS N N 119.678 0.002 1 312 596 33 THR H H 9.161 0.002 1 313 596 33 THR HA H 4.175 0.002 1 314 596 33 THR HB H 3.558 0.002 1 315 596 33 THR HG2 H 1.176 0.002 1 316 596 33 THR CA C 69.599 0.002 1 317 596 33 THR CB C 68.313 0.002 1 318 596 33 THR CG2 C 22.119 0.002 1 319 596 33 THR N N 119.692 0.002 1 320 597 34 GLU H H 9.686 0.002 1 321 597 34 GLU HA H 3.869 0.002 1 322 597 34 GLU HB2 H 1.967 0.002 1 323 597 34 GLU HB3 H 1.924 0.002 1 324 597 34 GLU HG2 H 2.362 0.002 1 325 597 34 GLU HG3 H 2.211 0.002 1 326 597 34 GLU CA C 60.276 0.002 1 327 597 34 GLU CB C 28.861 0.002 1 328 597 34 GLU CG C 36.795 0.002 1 329 597 34 GLU N N 117.810 0.002 1 330 598 35 ASP H H 7.512 0.002 1 331 598 35 ASP HA H 4.191 0.002 1 332 598 35 ASP HB2 H 2.492 0.002 1 333 598 35 ASP HB3 H 2.113 0.002 1 334 598 35 ASP CA C 57.704 0.002 1 335 598 35 ASP CB C 40.709 0.002 1 336 598 35 ASP N N 118.259 0.002 1 337 599 36 PHE H H 7.017 0.002 1 338 599 36 PHE HA H 3.756 0.002 1 339 599 36 PHE HB2 H 2.884 0.002 1 340 599 36 PHE HB3 H 2.774 0.002 1 341 599 36 PHE HD1 H 6.761 0.002 1 342 599 36 PHE HD2 H 6.761 0.002 1 343 599 36 PHE HE1 H 6.440 0.002 1 344 599 36 PHE HE2 H 6.440 0.002 1 345 599 36 PHE HZ H 6.909 0.002 1 346 599 36 PHE CA C 62.205 0.002 1 347 599 36 PHE CB C 39.470 0.002 1 348 599 36 PHE CD1 C 130.933 0.002 1 349 599 36 PHE CE1 C 130.933 0.002 1 350 599 36 PHE CZ C 129.019 0.002 1 351 599 36 PHE N N 117.694 0.002 1 352 600 37 ILE H H 7.654 0.002 1 353 600 37 ILE HA H 3.560 0.002 1 354 600 37 ILE HB H 1.796 0.002 1 355 600 37 ILE HG12 H 1.638 0.002 1 356 600 37 ILE HG13 H 1.317 0.002 1 357 600 37 ILE HG2 H 0.932 0.002 1 358 600 37 ILE HD1 H 0.924 0.002 1 359 600 37 ILE CA C 65.100 0.002 1 360 600 37 ILE CB C 38.100 0.002 1 361 600 37 ILE CG1 C 28.316 0.002 1 362 600 37 ILE CG2 C 16.966 0.002 1 363 600 37 ILE CD1 C 13.108 0.002 1 364 600 37 ILE N N 118.660 0.002 1 365 601 38 GLN H H 8.417 0.002 1 366 601 38 GLN HA H 3.981 0.002 1 367 601 38 GLN HB2 H 2.020 0.002 1 368 601 38 GLN HB3 H 1.951 0.002 1 369 601 38 GLN HG2 H 2.447 0.002 1 370 601 38 GLN HG3 H 2.295 0.002 1 371 601 38 GLN HE21 H 6.708 0.002 1 372 601 38 GLN HE22 H 7.297 0.002 1 373 601 38 GLN CA C 58.347 0.002 1 374 601 38 GLN CB C 28.316 0.002 1 375 601 38 GLN CG C 34.326 0.002 1 376 601 38 GLN N N 117.030 0.002 1 377 601 38 GLN NE2 N 110.957 0.002 1 378 602 39 SER H H 6.976 0.002 1 379 602 39 SER HA H 3.841 0.002 1 380 602 39 SER HB2 H 2.673 0.002 1 381 602 39 SER HB3 H 1.472 0.002 1 382 602 39 SER CA C 62.848 0.002 1 383 602 39 SER CB C 61.240 0.002 1 384 602 39 SER N N 114.444 0.002 1 385 603 40 ALA H H 7.679 0.002 1 386 603 40 ALA HA H 4.041 0.002 1 387 603 40 ALA HB H 1.529 0.002 1 388 603 40 ALA CA C 54.811 0.002 1 389 603 40 ALA CB C 18.895 0.002 1 390 603 40 ALA N N 122.465 0.002 1 391 604 41 GLU H H 7.591 0.002 1 392 604 41 GLU HA H 4.019 0.002 1 393 604 41 GLU HB2 H 2.165 0.002 1 394 604 41 GLU HB3 H 2.038 0.002 1 395 604 41 GLU HG2 H 2.363 0.002 1 396 604 41 GLU HG3 H 2.287 0.002 1 397 604 41 GLU CA C 58.990 0.002 1 398 604 41 GLU CB C 29.825 0.002 1 399 604 41 GLU CG C 36.143 0.002 1 400 604 41 GLU N N 116.574 0.002 1 401 605 42 ILE H H 7.086 0.002 1 402 605 42 ILE HA H 4.103 0.002 1 403 605 42 ILE HB H 1.866 0.002 1 404 605 42 ILE HG12 H 1.444 0.002 1 405 605 42 ILE HG13 H 1.194 0.002 1 406 605 42 ILE HG2 H 0.834 0.002 1 407 605 42 ILE HD1 H 0.733 0.002 1 408 605 42 ILE CA C 61.883 0.002 1 409 605 42 ILE CB C 38.426 0.002 1 410 605 42 ILE CG1 C 27.663 0.002 1 411 605 42 ILE CG2 C 17.553 0.002 1 412 605 42 ILE CD1 C 13.639 0.002 1 413 605 42 ILE N N 113.344 0.002 1 414 606 43 SER H H 7.645 0.002 1 415 606 43 SER HA H 4.442 0.002 1 416 606 43 SER HB2 H 3.844 0.002 1 417 606 43 SER HB3 H 3.844 0.002 1 418 606 43 SER CA C 58.990 0.002 1 419 606 43 SER CB C 62.201 0.002 1 420 606 43 SER N N 117.220 0.002 1 421 607 44 ASN H H 8.969 0.002 1 422 607 44 ASN HA H 4.773 0.002 1 423 607 44 ASN HB2 H 2.856 0.002 1 424 607 44 ASN HB3 H 2.800 0.002 1 425 607 44 ASN HD21 H 7.655 0.002 1 426 607 44 ASN HD22 H 6.949 0.002 1 427 607 44 ASN CB C 39.470 0.002 1 428 607 44 ASN N N 121.587 0.002 1 429 607 44 ASN ND2 N 113.104 0.002 1 430 608 45 ASP H H 8.708 0.002 1 431 608 45 ASP HA H 4.814 0.002 1 432 608 45 ASP HB2 H 2.659 0.002 1 433 608 45 ASP HB3 H 2.659 0.002 1 434 608 45 ASP CB C 42.340 0.002 1 435 608 45 ASP N N 115.095 0.002 1 436 609 46 LEU H H 8.003 0.002 1 437 609 46 LEU HA H 5.245 0.002 1 438 609 46 LEU HB2 H 1.971 0.002 1 439 609 46 LEU HB3 H 1.446 0.002 1 440 609 46 LEU HG H 1.600 0.002 1 441 609 46 LEU HD1 H 0.789 0.002 1 442 609 46 LEU HD2 H 0.577 0.002 1 443 609 46 LEU CA C 54.168 0.002 1 444 609 46 LEU CB C 46.221 0.002 1 445 609 46 LEU CG C 26.610 0.002 1 446 609 46 LEU CD1 C 23.750 0.002 1 447 609 46 LEU CD2 C 26.033 0.002 1 448 609 46 LEU N N 121.125 0.002 1 449 610 47 LYS H H 8.700 0.002 1 450 610 47 LYS HA H 4.726 0.002 1 451 610 47 LYS HB2 H 1.706 0.002 1 452 610 47 LYS HB3 H 1.566 0.002 1 453 610 47 LYS HG2 H 1.203 0.002 1 454 610 47 LYS HG3 H 1.118 0.002 1 455 610 47 LYS HD2 H 1.628 0.002 1 456 610 47 LYS HD3 H 1.559 0.002 1 457 610 47 LYS HE2 H 2.917 0.002 1 458 610 47 LYS HE3 H 2.917 0.002 1 459 610 47 LYS CB C 36.469 0.002 1 460 610 47 LYS CG C 23.750 0.002 1 461 610 47 LYS CD C 29.825 0.002 1 462 610 47 LYS N N 117.300 0.002 1 463 611 48 ILE H H 8.346 0.002 1 464 611 48 ILE HA H 4.734 0.002 1 465 611 48 ILE HB H 1.916 0.002 1 466 611 48 ILE HG12 H 1.549 0.002 1 467 611 48 ILE HG13 H 1.338 0.002 1 468 611 48 ILE HG2 H 1.042 0.002 1 469 611 48 ILE HD1 H 0.841 0.002 1 470 611 48 ILE CB C 38.827 0.002 1 471 611 48 ILE CG1 C 28.218 0.002 1 472 611 48 ILE CG2 C 17.879 0.002 1 473 611 48 ILE CD1 C 13.108 0.002 1 474 611 48 ILE N N 120.147 0.002 1 475 612 49 ASP H H 8.869 0.002 1 476 612 49 ASP HA H 5.018 0.002 1 477 612 49 ASP HB2 H 2.375 0.002 1 478 612 49 ASP HB3 H 2.091 0.002 1 479 612 49 ASP CA C 51.917 0.002 1 480 612 49 ASP CB C 44.290 0.002 1 481 612 49 ASP N N 129.119 0.002 1 482 613 50 SER H H 8.669 0.002 1 483 613 50 SER HA H 4.826 0.002 1 484 613 50 SER HB2 H 3.666 0.002 1 485 613 50 SER HB3 H 3.587 0.002 1 486 613 50 SER CB C 64.455 0.002 1 487 613 50 SER N N 116.266 0.002 1 488 614 51 SER H H 8.872 0.002 1 489 614 51 SER HA H 5.226 0.002 1 490 614 51 SER HB2 H 3.186 0.002 1 491 614 51 SER HB3 H 3.139 0.002 1 492 614 51 SER CA C 57.224 0.002 1 493 614 51 SER CB C 64.777 0.002 1 494 614 51 SER N N 121.603 0.002 1 495 615 52 THR H H 9.243 0.002 1 496 615 52 THR HA H 5.041 0.002 1 497 615 52 THR HB H 4.038 0.002 1 498 615 52 THR HG2 H 1.054 0.002 1 499 615 52 THR CA C 62.848 0.002 1 500 615 52 THR CB C 69.921 0.002 1 501 615 52 THR CG2 C 21.145 0.002 1 502 615 52 THR N N 124.346 0.002 1 503 616 53 VAL H H 9.164 0.002 1 504 616 53 VAL HA H 3.332 0.002 1 505 616 53 VAL HB H 2.179 0.002 1 506 616 53 VAL HG1 H 0.709 0.002 1 507 616 53 VAL HG2 H 0.397 0.002 1 508 616 53 VAL CA C 64.134 0.002 1 509 616 53 VAL CB C 31.754 0.002 1 510 616 53 VAL CG1 C 22.119 0.002 1 511 616 53 VAL CG2 C 22.119 0.002 1 512 616 53 VAL N N 127.556 0.002 1 513 617 54 GLU H H 9.478 0.002 1 514 617 54 GLU HA H 4.475 0.002 1 515 617 54 GLU HB2 H 1.927 0.002 1 516 617 54 GLU HB3 H 1.666 0.002 1 517 617 54 GLU HG2 H 2.287 0.002 1 518 617 54 GLU HG3 H 2.016 0.002 1 519 617 54 GLU CA C 57.383 0.002 1 520 617 54 GLU CB C 31.754 0.002 1 521 617 54 GLU CG C 37.121 0.002 1 522 617 54 GLU N N 129.776 0.002 1 523 618 55 ARG H H 7.443 0.002 1 524 618 55 ARG HA H 4.262 0.002 1 525 618 55 ARG HB2 H 1.671 0.002 1 526 618 55 ARG HB3 H 1.633 0.002 1 527 618 55 ARG HG2 H 1.522 0.002 1 528 618 55 ARG HG3 H 1.429 0.002 1 529 618 55 ARG HD2 H 3.077 0.002 1 530 618 55 ARG HD3 H 3.077 0.002 1 531 618 55 ARG CA C 56.097 0.002 1 532 618 55 ARG CB C 34.186 0.002 1 533 618 55 ARG CG C 27.663 0.002 1 534 618 55 ARG CD C 43.318 0.002 1 535 618 55 ARG N N 117.247 0.002 1 536 619 56 ILE H H 8.396 0.002 1 537 619 56 ILE HA H 4.387 0.002 1 538 619 56 ILE HB H 1.482 0.002 1 539 619 56 ILE HG12 H 1.103 0.002 1 540 619 56 ILE HG13 H 0.568 0.002 1 541 619 56 ILE HG2 H 0.771 0.002 1 542 619 56 ILE HD1 H 0.617 0.002 1 543 619 56 ILE CA C 61.885 0.002 1 544 619 56 ILE CB C 41.035 0.002 1 545 619 56 ILE CG1 C 27.896 0.002 1 546 619 56 ILE CG2 C 17.879 0.002 1 547 619 56 ILE CD1 C 13.966 0.002 1 548 619 56 ILE N N 123.863 0.002 1 549 620 57 GLU H H 9.024 0.002 1 550 620 57 GLU HA H 4.771 0.002 1 551 620 57 GLU HB2 H 2.080 0.002 1 552 620 57 GLU HB3 H 1.823 0.002 1 553 620 57 GLU HG2 H 2.176 0.002 1 554 620 57 GLU HG3 H 2.139 0.002 1 555 620 57 GLU CB C 33.534 0.002 1 556 620 57 GLU CG C 36.469 0.002 1 557 620 57 GLU N N 126.690 0.002 1 558 621 58 ASP H H 8.641 0.002 1 559 621 58 ASP HA H 4.688 0.002 1 560 621 58 ASP HB2 H 2.749 0.002 1 561 621 58 ASP HB3 H 2.600 0.002 1 562 621 58 ASP CB C 41.035 0.002 1 563 621 58 ASP N N 122.230 0.002 1 564 622 59 SER H H 8.039 0.002 1 565 622 59 SER HA H 4.479 0.002 1 566 622 59 SER HB2 H 3.795 0.002 1 567 622 59 SER HB3 H 3.722 0.002 1 568 622 59 SER CA C 57.006 0.002 1 569 622 59 SER CB C 64.134 0.002 1 570 622 59 SER N N 115.524 0.002 1 571 623 60 HIS H H 8.383 0.002 1 572 623 60 HIS HA H 4.495 0.002 1 573 623 60 HIS HB2 H 3.232 0.002 1 574 623 60 HIS HB3 H 3.232 0.002 1 575 623 60 HIS CA C 56.982 0.002 1 576 623 60 HIS CB C 29.294 0.002 1 577 623 60 HIS N N 119.726 0.002 1 578 624 61 SER H H 8.321 0.002 1 579 624 61 SER HA H 4.802 0.002 1 580 624 61 SER HB2 H 3.718 0.002 1 581 624 61 SER HB3 H 3.531 0.002 1 582 624 61 SER CB C 63.491 0.002 1 583 624 61 SER N N 117.517 0.002 1 584 625 62 PRO HA H 4.330 0.002 1 585 625 62 PRO HB2 H 2.261 0.002 1 586 625 62 PRO HB3 H 1.888 0.002 1 587 625 62 PRO HG2 H 2.089 0.002 1 588 625 62 PRO HG3 H 1.987 0.002 1 589 625 62 PRO HD2 H 3.917 0.002 1 590 625 62 PRO HD3 H 3.693 0.002 1 591 625 62 PRO CA C 63.491 0.002 1 592 625 62 PRO CB C 31.903 0.002 1 593 625 62 PRO CG C 27.663 0.002 1 594 625 62 PRO CD C 50.953 0.002 1 595 626 63 GLY H H 8.784 0.002 1 596 626 63 GLY HA2 H 4.136 0.002 1 597 626 63 GLY HA3 H 3.726 0.002 1 598 626 63 GLY CA C 45.601 0.002 1 599 626 63 GLY N N 110.406 0.002 1 600 627 64 VAL H H 7.606 0.002 1 601 627 64 VAL HB H 1.905 0.002 1 602 627 64 VAL HG1 H 0.835 0.002 1 603 627 64 VAL HG2 H 0.747 0.002 1 604 627 64 VAL CB C 34.326 0.002 1 605 627 64 VAL CG1 C 21.793 0.002 1 606 627 64 VAL CG2 C 21.467 0.002 1 607 627 64 VAL N N 121.650 0.002 1 608 628 65 ALA H H 9.532 0.002 1 609 628 65 ALA HA H 4.980 0.002 1 610 628 65 ALA HB H 1.316 0.002 1 611 628 65 ALA CA C 50.310 0.002 1 612 628 65 ALA CB C 23.097 0.002 1 613 628 65 ALA N N 131.235 0.002 1 614 629 66 VAL H H 8.739 0.002 1 615 629 66 VAL HA H 4.783 0.002 1 616 629 66 VAL HB H 1.795 0.002 1 617 629 66 VAL HG1 H 0.790 0.002 1 618 629 66 VAL HG2 H 0.732 0.002 1 619 629 66 VAL CB C 32.882 0.002 1 620 629 66 VAL CG1 C 20.814 0.002 1 621 629 66 VAL CG2 C 20.814 0.002 1 622 629 66 VAL N N 119.811 0.002 1 623 630 67 ILE H H 9.106 0.002 1 624 630 67 ILE HA H 4.570 0.002 1 625 630 67 ILE HB H 1.376 0.002 1 626 630 67 ILE HG12 H 1.374 0.002 1 627 630 67 ILE HG13 H 0.723 0.002 1 628 630 67 ILE HG2 H -0.219 0.002 1 629 630 67 ILE HD1 H 0.547 0.002 1 630 630 67 ILE CA C 59.633 0.002 1 631 630 67 ILE CB C 40.113 0.002 1 632 630 67 ILE CG1 C 27.337 0.002 1 633 630 67 ILE CG2 C 17.930 0.002 1 634 630 67 ILE CD1 C 14.944 0.002 1 635 630 67 ILE N N 128.562 0.002 1 636 631 68 GLN H H 8.345 0.002 1 637 631 68 GLN HA H 5.026 0.002 1 638 631 68 GLN HB2 H 1.858 0.002 1 639 631 68 GLN HB3 H 1.858 0.002 1 640 631 68 GLN HG2 H 2.135 0.002 1 641 631 68 GLN HG3 H 2.135 0.002 1 642 631 68 GLN HE21 H 7.608 0.002 1 643 631 68 GLN HE22 H 6.791 0.002 1 644 631 68 GLN CA C 54.168 0.002 1 645 631 68 GLN CB C 31.111 0.002 1 646 631 68 GLN CG C 33.534 0.002 1 647 631 68 GLN N N 125.635 0.002 1 648 631 68 GLN NE2 N 112.521 0.002 1 649 632 69 PHE H H 9.539 0.002 1 650 632 69 PHE HA H 5.433 0.002 1 651 632 69 PHE HB2 H 2.666 0.002 1 652 632 69 PHE HB3 H 2.587 0.002 1 653 632 69 PHE HD1 H 6.702 0.002 1 654 632 69 PHE HD2 H 6.702 0.002 1 655 632 69 PHE HE1 H 6.919 0.002 1 656 632 69 PHE HE2 H 6.919 0.002 1 657 632 69 PHE HZ H 6.118 0.002 1 658 632 69 PHE CA C 56.740 0.002 1 659 632 69 PHE CB C 43.644 0.002 1 660 632 69 PHE CD2 C 131.480 0.002 1 661 632 69 PHE CE2 C 131.207 0.002 1 662 632 69 PHE CZ C 129.566 0.002 1 663 632 69 PHE N N 125.866 0.002 1 664 633 70 ALA H H 9.028 0.002 1 665 633 70 ALA HA H 4.865 0.002 1 666 633 70 ALA HB H 1.184 0.002 1 667 633 70 ALA CB C 19.859 0.002 1 668 633 70 ALA N N 122.927 0.002 1 669 634 71 VAL H H 9.811 0.002 1 670 634 71 VAL HA H 4.429 0.002 1 671 634 71 VAL HB H 1.900 0.002 1 672 634 71 VAL HG1 H 0.833 0.002 1 673 634 71 VAL HG2 H 0.765 0.002 1 674 634 71 VAL CB C 33.860 0.002 1 675 634 71 VAL CG1 C 21.467 0.002 1 676 634 71 VAL CG2 C 21.788 0.002 1 677 634 71 VAL N N 126.527 0.002 1 678 635 72 GLY H H 8.705 0.002 1 679 635 72 GLY HA2 H 4.227 0.002 1 680 635 72 GLY HA3 H 4.149 0.002 1 681 635 72 GLY CA C 45.275 0.002 1 682 635 72 GLY N N 114.109 0.002 1 683 636 73 GLU H H 9.078 0.002 1 684 636 73 GLU HA H 3.977 0.002 1 685 636 73 GLU HB2 H 1.895 0.002 1 686 636 73 GLU HB3 H 1.771 0.002 1 687 636 73 GLU HG2 H 1.995 0.002 1 688 636 73 GLU HG3 H 1.995 0.002 1 689 636 73 GLU CA C 58.669 0.002 1 690 636 73 GLU CB C 29.620 0.002 1 691 636 73 GLU CG C 35.817 0.002 1 692 636 73 GLU N N 121.428 0.002 1 693 637 74 HIS H H 8.630 0.002 1 694 637 74 HIS HA H 4.636 0.002 1 695 637 74 HIS HB2 H 3.322 0.002 1 696 637 74 HIS HB3 H 3.106 0.002 1 697 637 74 HIS CB C 28.642 0.002 1 698 637 74 HIS N N 114.329 0.002 1 699 638 75 ARG H H 7.870 0.002 1 700 638 75 ARG HA H 3.272 0.002 1 701 638 75 ARG HB2 H 1.950 0.002 1 702 638 75 ARG HB3 H 1.729 0.002 1 703 638 75 ARG HG2 H 1.505 0.002 1 704 638 75 ARG HG3 H 1.420 0.002 1 705 638 75 ARG HD2 H 3.231 0.002 1 706 638 75 ARG HD3 H 3.093 0.002 1 707 638 75 ARG CA C 56.740 0.002 1 708 638 75 ARG CB C 27.011 0.002 1 709 638 75 ARG CG C 27.337 0.002 1 710 638 75 ARG CD C 42.992 0.002 1 711 638 75 ARG N N 117.467 0.002 1 712 639 76 ALA H H 7.807 0.002 1 713 639 76 ALA HA H 4.221 0.002 1 714 639 76 ALA HB H 1.317 0.002 1 715 639 76 ALA CA C 52.560 0.002 1 716 639 76 ALA CB C 19.216 0.002 1 717 639 76 ALA N N 122.200 0.002 1 718 640 77 GLN H H 8.603 0.002 1 719 640 77 GLN HA H 5.001 0.002 1 720 640 77 GLN HB2 H 2.029 0.002 1 721 640 77 GLN HB3 H 1.923 0.002 1 722 640 77 GLN HG2 H 2.422 0.002 1 723 640 77 GLN HG3 H 2.313 0.002 1 724 640 77 GLN HE21 H 7.744 0.002 1 725 640 77 GLN HE22 H 6.825 0.002 1 726 640 77 GLN CA C 55.026 0.002 1 727 640 77 GLN CB C 29.620 0.002 1 728 640 77 GLN CG C 34.004 0.002 1 729 640 77 GLN N N 122.608 0.002 1 730 640 77 GLN NE2 N 112.842 0.002 1 731 641 78 VAL H H 8.761 0.002 1 732 641 78 VAL HA H 4.423 0.002 1 733 641 78 VAL HB H 1.876 0.002 1 734 641 78 VAL HG1 H 0.891 0.002 1 735 641 78 VAL HG2 H 0.812 0.002 1 736 641 78 VAL CA C 61.240 0.002 1 737 641 78 VAL CB C 36.143 0.002 1 738 641 78 VAL CG1 C 21.145 0.002 1 739 641 78 VAL CG2 C 21.141 0.002 1 740 641 78 VAL N N 125.237 0.002 1 741 642 79 SER H H 8.604 0.002 1 742 642 79 SER HA H 5.689 0.002 1 743 642 79 SER HB2 H 3.641 0.002 1 744 642 79 SER HB3 H 3.604 0.002 1 745 642 79 SER CA C 56.740 0.002 1 746 642 79 SER CB C 64.455 0.002 1 747 642 79 SER N N 121.692 0.002 1 748 643 80 VAL H H 9.101 0.002 1 749 643 80 VAL HA H 4.681 0.002 1 750 643 80 VAL HB H 2.129 0.002 1 751 643 80 VAL HG1 H 1.053 0.002 1 752 643 80 VAL HG2 H 1.005 0.002 1 753 643 80 VAL CB C 35.817 0.002 1 754 643 80 VAL CG1 C 20.814 0.002 1 755 643 80 VAL CG2 C 21.793 0.002 1 756 643 80 VAL N N 121.468 0.002 1 757 644 81 GLU H H 8.274 0.002 1 758 644 81 GLU HA H 5.334 0.002 1 759 644 81 GLU HB2 H 1.833 0.002 1 760 644 81 GLU HB3 H 1.833 0.002 1 761 644 81 GLU HG2 H 2.225 0.002 1 762 644 81 GLU HG3 H 2.006 0.002 1 763 644 81 GLU CA C 55.132 0.002 1 764 644 81 GLU CB C 30.925 0.002 1 765 644 81 GLU CG C 37.447 0.002 1 766 644 81 GLU N N 123.942 0.002 1 767 645 82 VAL H H 9.022 0.002 1 768 645 82 VAL HB H 2.138 0.002 1 769 645 82 VAL HG1 H 0.981 0.002 1 770 645 82 VAL HG2 H 0.841 0.002 1 771 645 82 VAL CB C 36.143 0.002 1 772 645 82 VAL CG1 C 19.537 0.002 1 773 645 82 VAL CG2 C 21.793 0.002 1 774 645 82 VAL N N 117.871 0.002 1 775 646 83 LEU H H 8.411 0.002 1 776 646 83 LEU HA H 4.752 0.002 1 777 646 83 LEU HB2 H 1.899 0.002 1 778 646 83 LEU HB3 H 1.608 0.002 1 779 646 83 LEU HG H 1.787 0.002 1 780 646 83 LEU HD1 H 0.934 0.002 1 781 646 83 LEU HD2 H 0.932 0.002 1 782 646 83 LEU CB C 41.361 0.002 1 783 646 83 LEU CG C 27.575 0.002 1 784 646 83 LEU CD1 C 26.033 0.002 1 785 646 83 LEU CD2 C 22.771 0.002 1 786 646 83 LEU N N 123.086 0.002 1 787 647 84 VAL H H 8.065 0.002 1 788 647 84 VAL HA H 3.795 0.002 1 789 647 84 VAL HB H 2.058 0.002 1 790 647 84 VAL HG1 H 0.920 0.002 1 791 647 84 VAL HG2 H 0.969 0.002 1 792 647 84 VAL CA C 65.741 0.002 1 793 647 84 VAL CB C 31.432 0.002 1 794 647 84 VAL CG1 C 22.119 0.002 1 795 647 84 VAL CG2 C 18.573 0.002 1 796 647 84 VAL N N 114.932 0.002 1 797 648 85 GLU H H 9.985 0.002 1 798 648 85 GLU HA H 4.287 0.002 1 799 648 85 GLU HB2 H 1.943 0.002 1 800 648 85 GLU HB3 H 1.710 0.002 1 801 648 85 GLU HG2 H 2.167 0.002 1 802 648 85 GLU HG3 H 1.986 0.002 1 803 648 85 GLU CA C 55.770 0.002 1 804 648 85 GLU CB C 29.946 0.002 1 805 648 85 GLU CG C 35.817 0.002 1 806 648 85 GLU N N 116.003 0.002 1 807 649 86 TYR H H 8.176 0.002 1 808 649 86 TYR HA H 3.843 0.002 1 809 649 86 TYR HB2 H 3.075 0.002 1 810 649 86 TYR HB3 H 2.953 0.002 1 811 649 86 TYR HD1 H 6.493 0.002 1 812 649 86 TYR HD2 H 6.493 0.002 1 813 649 86 TYR HE1 H 6.378 0.002 1 814 649 86 TYR HE2 H 6.378 0.002 1 815 649 86 TYR CA C 57.061 0.002 1 816 649 86 TYR CB C 39.730 0.002 1 817 649 86 TYR CD1 C 133.121 0.002 1 818 649 86 TYR CE1 C 118.629 0.002 1 819 649 86 TYR N N 125.973 0.002 1 820 650 87 PRO HB2 H 1.524 0.002 1 821 650 87 PRO HB3 H 1.361 0.002 1 822 650 87 PRO HG2 H 0.326 0.002 1 823 650 87 PRO HG3 H 0.133 0.002 1 824 650 87 PRO HD2 H 3.120 0.002 1 825 650 87 PRO HD3 H 1.345 0.002 1 826 650 87 PRO CB C 31.903 0.002 1 827 650 87 PRO CG C 25.324 0.002 1 828 650 87 PRO CD C 49.345 0.002 1 829 651 88 PHE H H 9.292 0.002 1 830 651 88 PHE HA H 4.840 0.002 1 831 651 88 PHE HB2 H 3.189 0.002 1 832 651 88 PHE HB3 H 2.733 0.002 1 833 651 88 PHE HD1 H 7.488 0.002 1 834 651 88 PHE HD2 H 7.488 0.002 1 835 651 88 PHE HE1 H 7.311 0.002 1 836 651 88 PHE HE2 H 7.311 0.002 1 837 651 88 PHE HZ H 7.154 0.002 1 838 651 88 PHE CB C 43.006 0.002 1 839 651 88 PHE CD1 C 132.574 0.002 1 840 651 88 PHE CE1 C 131.207 0.002 1 841 651 88 PHE CZ C 128.746 0.002 1 842 651 88 PHE N N 119.050 0.002 1 843 652 89 PHE H H 9.883 0.002 1 844 652 89 PHE HA H 3.933 0.002 1 845 652 89 PHE HB2 H 2.466 0.002 1 846 652 89 PHE HB3 H 1.853 0.002 1 847 652 89 PHE HD1 H 5.224 0.002 1 848 652 89 PHE HD2 H 5.224 0.002 1 849 652 89 PHE HE1 H 6.811 0.002 1 850 652 89 PHE HE2 H 6.811 0.002 1 851 652 89 PHE HZ H 6.917 0.002 1 852 652 89 PHE CA C 58.026 0.002 1 853 652 89 PHE CB C 39.078 0.002 1 854 652 89 PHE CD2 C 131.207 0.002 1 855 652 89 PHE CE2 C 130.933 0.002 1 856 652 89 PHE CZ C 129.019 0.002 1 857 652 89 PHE N N 125.897 0.002 1 858 653 90 VAL H H 7.804 0.002 1 859 653 90 VAL HA H 4.623 0.002 1 860 653 90 VAL HB H 1.804 0.002 1 861 653 90 VAL HG1 H 1.004 0.002 1 862 653 90 VAL HG2 H 0.963 0.002 1 863 653 90 VAL CB C 33.208 0.002 1 864 653 90 VAL CG1 C 20.814 0.002 1 865 653 90 VAL CG2 C 23.717 0.002 1 866 653 90 VAL N N 130.403 0.002 1 867 654 91 PHE H H 9.151 0.002 1 868 654 91 PHE HA H 3.991 0.002 1 869 654 91 PHE HB2 H 3.117 0.002 1 870 654 91 PHE HB3 H 2.980 0.002 1 871 654 91 PHE CB C 39.404 0.002 1 872 654 91 PHE N N 129.139 0.002 1 873 655 92 GLY H H 8.841 0.002 1 874 655 92 GLY HA2 H 4.281 0.002 1 875 655 92 GLY HA3 H 3.757 0.002 1 876 655 92 GLY CA C 46.253 0.002 1 877 655 92 GLY N N 113.333 0.002 1 878 656 93 GLN H H 7.930 0.002 1 879 656 93 GLN HB2 H 1.881 0.002 1 880 656 93 GLN HB3 H 1.591 0.002 1 881 656 93 GLN HG2 H 2.124 0.002 1 882 656 93 GLN HG3 H 1.869 0.002 1 883 656 93 GLN HE21 H 7.430 0.002 1 884 656 93 GLN HE22 H 7.221 0.002 1 885 656 93 GLN CB C 32.397 0.002 1 886 656 93 GLN CG C 34.186 0.002 1 887 656 93 GLN N N 120.553 0.002 1 888 656 93 GLN NE2 N 113.147 0.002 1 889 657 94 GLY H H 8.415 0.002 1 890 657 94 GLY HA2 H 3.943 0.002 1 891 657 94 GLY HA3 H 1.575 0.002 1 892 657 94 GLY CA C 42.684 0.002 1 893 657 94 GLY N N 109.137 0.002 1 894 658 95 TRP H H 8.285 0.002 1 895 658 95 TRP HB2 H 3.358 0.002 1 896 658 95 TRP HB3 H 3.075 0.002 1 897 658 95 TRP HD1 H 7.625 0.002 1 898 658 95 TRP HE1 H 9.858 0.002 1 899 658 95 TRP HE3 H 7.192 0.002 1 900 658 95 TRP HZ2 H 7.676 0.002 1 901 658 95 TRP HZ3 H 7.452 0.002 1 902 658 95 TRP HH2 H 7.260 0.002 1 903 658 95 TRP CB C 29.825 0.002 1 904 658 95 TRP CD1 C 128.746 0.002 1 905 658 95 TRP CE3 C 122.730 0.002 1 906 658 95 TRP CZ2 C 114.254 0.002 1 907 658 95 TRP CZ3 C 124.097 0.002 1 908 658 95 TRP CH2 C 121.363 0.002 1 909 658 95 TRP N N 124.480 0.002 1 910 658 95 TRP NE1 N 126.250 0.002 1 911 659 96 SER H H 10.075 0.002 1 912 659 96 SER HA H 5.732 0.002 1 913 659 96 SER HB2 H 3.590 0.002 1 914 659 96 SER HB3 H 3.347 0.002 1 915 659 96 SER CA C 58.026 0.002 1 916 659 96 SER CB C 67.349 0.002 1 917 659 96 SER N N 120.987 0.002 1 918 660 97 SER H H 8.958 0.002 1 919 660 97 SER HA H 5.275 0.002 1 920 660 97 SER HB2 H 4.042 0.002 1 921 660 97 SER HB3 H 3.261 0.002 1 922 660 97 SER CA C 55.775 0.002 1 923 660 97 SER CB C 68.310 0.002 1 924 660 97 SER N N 119.012 0.002 1 925 661 98 CYS H H 9.274 0.002 1 926 661 98 CYS HA H 4.424 0.002 1 927 661 98 CYS HB2 H 3.148 0.002 1 928 661 98 CYS HB3 H 2.981 0.002 1 929 661 98 CYS CA C 63.169 0.002 1 930 661 98 CYS CB C 26.685 0.002 1 931 661 98 CYS N N 119.459 0.002 1 932 662 99 CYS H H 7.868 0.002 1 933 662 99 CYS HA H 4.752 0.002 1 934 662 99 CYS HB2 H 2.638 0.002 1 935 662 99 CYS HB3 H 2.363 0.002 1 936 662 99 CYS CB C 27.253 0.002 1 937 662 99 CYS N N 118.431 0.002 1 938 663 100 PRO HA H 4.059 0.002 1 939 663 100 PRO HB2 H 2.167 0.002 1 940 663 100 PRO HB3 H 1.892 0.002 1 941 663 100 PRO HG2 H 2.019 0.002 1 942 663 100 PRO HG3 H 1.782 0.002 1 943 663 100 PRO HD2 H 3.872 0.002 1 944 663 100 PRO HD3 H 3.497 0.002 1 945 663 100 PRO CA C 65.098 0.002 1 946 663 100 PRO CB C 32.075 0.002 1 947 663 100 PRO CG C 27.011 0.002 1 948 663 100 PRO CD C 49.988 0.002 1 949 664 101 GLU H H 9.419 0.002 1 950 664 101 GLU HA H 4.065 0.002 1 951 664 101 GLU HB2 H 1.965 0.002 1 952 664 101 GLU HB3 H 1.965 0.002 1 953 664 101 GLU HG2 H 2.291 0.002 1 954 664 101 GLU HG3 H 2.291 0.002 1 955 664 101 GLU CA C 59.955 0.002 1 956 664 101 GLU CB C 28.642 0.002 1 957 664 101 GLU CG C 36.469 0.002 1 958 664 101 GLU N N 118.318 0.002 1 959 665 102 ARG H H 7.376 0.002 1 960 665 102 ARG HA H 4.223 0.002 1 961 665 102 ARG HB2 H 1.819 0.002 1 962 665 102 ARG HB3 H 1.819 0.002 1 963 665 102 ARG HG2 H 1.769 0.002 1 964 665 102 ARG HG3 H 1.533 0.002 1 965 665 102 ARG HD2 H 3.307 0.002 1 966 665 102 ARG HD3 H 2.995 0.002 1 967 665 102 ARG HE H 7.332 0.002 1 968 665 102 ARG CA C 58.669 0.002 1 969 665 102 ARG CB C 30.599 0.002 1 970 665 102 ARG CG C 28.642 0.002 1 971 665 102 ARG CD C 42.992 0.002 1 972 665 102 ARG N N 119.974 0.002 1 973 666 103 THR H H 8.171 0.002 1 974 666 103 THR HA H 4.161 0.002 1 975 666 103 THR HB H 3.761 0.002 1 976 666 103 THR HG2 H 1.401 0.002 1 977 666 103 THR CA C 68.635 0.002 1 978 666 103 THR CB C 68.635 0.002 1 979 666 103 THR CG2 C 23.074 0.002 1 980 666 103 THR N N 118.168 0.002 1 981 667 104 SER H H 8.680 0.002 1 982 667 104 SER HA H 4.189 0.002 1 983 667 104 SER HB2 H 3.951 0.002 1 984 667 104 SER HB3 H 3.888 0.002 1 985 667 104 SER CA C 62.205 0.002 1 986 667 104 SER CB C 62.848 0.002 1 987 667 104 SER N N 116.104 0.002 1 988 668 105 GLN H H 7.743 0.002 1 989 668 105 GLN HA H 3.995 0.002 1 990 668 105 GLN HB2 H 2.184 0.002 1 991 668 105 GLN HB3 H 2.045 0.002 1 992 668 105 GLN HG2 H 2.500 0.002 1 993 668 105 GLN HG3 H 2.284 0.002 1 994 668 105 GLN HE21 H 7.395 0.002 1 995 668 105 GLN HE22 H 6.670 0.002 1 996 668 105 GLN CA C 58.990 0.002 1 997 668 105 GLN CB C 28.861 0.002 1 998 668 105 GLN CG C 33.534 0.002 1 999 668 105 GLN N N 120.975 0.002 1 1000 668 105 GLN NE2 N 110.881 0.002 1 1001 669 106 LEU H H 7.998 0.002 1 1002 669 106 LEU HA H 3.971 0.002 1 1003 669 106 LEU HB2 H 1.126 0.002 1 1004 669 106 LEU HB3 H 0.595 0.002 1 1005 669 106 LEU HG H 1.352 0.002 1 1006 669 106 LEU HD1 H 0.577 0.002 1 1007 669 106 LEU HD2 H 0.551 0.002 1 1008 669 106 LEU CA C 57.061 0.002 1 1009 669 106 LEU CB C 42.666 0.002 1 1010 669 106 LEU CG C 26.930 0.002 1 1011 669 106 LEU CD1 C 25.380 0.002 1 1012 669 106 LEU CD2 C 23.097 0.002 1 1013 669 106 LEU N N 116.798 0.002 1 1014 670 107 PHE H H 7.836 0.002 1 1015 670 107 PHE HA H 5.396 0.002 1 1016 670 107 PHE HB2 H 3.742 0.002 1 1017 670 107 PHE HB3 H 2.621 0.002 1 1018 670 107 PHE CA C 56.740 0.002 1 1019 670 107 PHE CB C 41.361 0.002 1 1020 670 107 PHE N N 114.140 0.002 1 1021 671 108 ASP H H 8.092 0.002 1 1022 671 108 ASP HA H 4.717 0.002 1 1023 671 108 ASP HB2 H 3.194 0.002 1 1024 671 108 ASP HB3 H 2.559 0.002 1 1025 671 108 ASP CB C 40.383 0.002 1 1026 671 108 ASP N N 118.092 0.002 1 1027 672 109 LEU H H 6.271 0.002 1 1028 672 109 LEU HA H 4.704 0.002 1 1029 672 109 LEU HB2 H 1.468 0.002 1 1030 672 109 LEU HB3 H 1.306 0.002 1 1031 672 109 LEU HG H 1.447 0.002 1 1032 672 109 LEU HD1 H 0.615 0.002 1 1033 672 109 LEU HD2 H 0.189 0.002 1 1034 672 109 LEU CB C 45.578 0.002 1 1035 672 109 LEU CG C 26.033 0.002 1 1036 672 109 LEU CD1 C 23.424 0.002 1 1037 672 109 LEU CD2 C 23.750 0.002 1 1038 672 109 LEU N N 117.983 0.002 1 1039 673 110 PRO HA H 4.409 0.002 1 1040 673 110 PRO HB2 H 2.303 0.002 1 1041 673 110 PRO HB3 H 2.029 0.002 1 1042 673 110 PRO HG2 H 2.301 0.002 1 1043 673 110 PRO HG3 H 2.052 0.002 1 1044 673 110 PRO HD2 H 4.197 0.002 1 1045 673 110 PRO HD3 H 3.701 0.002 1 1046 673 110 PRO CA C 63.169 0.002 1 1047 673 110 PRO CB C 31.251 0.002 1 1048 673 110 PRO CG C 27.896 0.002 1 1049 673 110 PRO CD C 50.631 0.002 1 1050 674 111 CYS H H 8.094 0.002 1 1051 674 111 CYS HA H 5.059 0.002 1 1052 674 111 CYS HB2 H 2.826 0.002 1 1053 674 111 CYS HB3 H 2.491 0.002 1 1054 674 111 CYS CA C 58.350 0.002 1 1055 674 111 CYS CB C 30.272 0.002 1 1056 674 111 CYS N N 122.160 0.002 1 1057 675 112 SER H H 8.817 0.002 1 1058 675 112 SER HA H 4.752 0.002 1 1059 675 112 SER HB2 H 3.816 0.002 1 1060 675 112 SER HB3 H 3.816 0.002 1 1061 675 112 SER CB C 64.455 0.002 1 1062 675 112 SER N N 121.698 0.002 1 1063 676 113 LYS H H 8.779 0.002 1 1064 676 113 LYS HB2 H 1.917 0.002 1 1065 676 113 LYS HB3 H 1.686 0.002 1 1066 676 113 LYS HG2 H 1.451 0.002 1 1067 676 113 LYS HG3 H 1.287 0.002 1 1068 676 113 LYS HD2 H 1.815 0.002 1 1069 676 113 LYS HD3 H 1.620 0.002 1 1070 676 113 LYS HE2 H 3.104 0.002 1 1071 676 113 LYS HE3 H 3.104 0.002 1 1072 676 113 LYS CB C 32.882 0.002 1 1073 676 113 LYS CG C 24.402 0.002 1 1074 676 113 LYS CD C 29.294 0.002 1 1075 676 113 LYS CE C 42.340 0.002 1 1076 676 113 LYS N N 124.181 0.002 1 1077 677 114 LEU H H 8.217 0.002 1 1078 677 114 LEU HA H 4.168 0.002 1 1079 677 114 LEU HB2 H 1.557 0.002 1 1080 677 114 LEU HB3 H 0.617 0.002 1 1081 677 114 LEU HG H 1.299 0.002 1 1082 677 114 LEU HD1 H 0.624 0.002 1 1083 677 114 LEU HD2 H 0.823 0.002 1 1084 677 114 LEU CA C 55.132 0.002 1 1085 677 114 LEU CB C 43.644 0.002 1 1086 677 114 LEU CG C 26.685 0.002 1 1087 677 114 LEU CD1 C 26.685 0.002 1 1088 677 114 LEU CD2 C 24.360 0.002 1 1089 677 114 LEU N N 132.111 0.002 1 1090 678 115 SER H H 8.948 0.002 1 1091 678 115 SER HA H 4.710 0.002 1 1092 678 115 SER HB2 H 3.714 0.002 1 1093 678 115 SER HB3 H 3.543 0.002 1 1094 678 115 SER CB C 65.741 0.002 1 1095 678 115 SER N N 122.250 0.002 1 1096 679 116 VAL H H 8.411 0.002 1 1097 679 116 VAL HA H 3.181 0.002 1 1098 679 116 VAL HB H 1.812 0.002 1 1099 679 116 VAL HG1 H 0.851 0.002 1 1100 679 116 VAL HG2 H 0.835 0.002 1 1101 679 116 VAL CA C 65.420 0.002 1 1102 679 116 VAL CB C 31.432 0.002 1 1103 679 116 VAL CG1 C 22.445 0.002 1 1104 679 116 VAL CG2 C 21.467 0.002 1 1105 679 116 VAL N N 123.226 0.002 1 1106 680 117 GLY H H 9.138 0.002 1 1107 680 117 GLY HA2 H 4.443 0.002 1 1108 680 117 GLY HA3 H 3.417 0.002 1 1109 680 117 GLY CA C 44.296 0.002 1 1110 680 117 GLY N N 117.795 0.002 1 1111 681 118 ASP H H 7.991 0.002 1 1112 681 118 ASP HA H 4.547 0.002 1 1113 681 118 ASP HB2 H 2.830 0.002 1 1114 681 118 ASP HB3 H 2.436 0.002 1 1115 681 118 ASP CA C 55.454 0.002 1 1116 681 118 ASP CB C 41.035 0.002 1 1117 681 118 ASP N N 122.658 0.002 1 1118 682 119 VAL H H 8.416 0.002 1 1119 682 119 VAL HA H 4.467 0.002 1 1120 682 119 VAL HB H 2.189 0.002 1 1121 682 119 VAL HG1 H 1.037 0.002 1 1122 682 119 VAL HG2 H 0.847 0.002 1 1123 682 119 VAL CA C 62.205 0.002 1 1124 682 119 VAL CB C 31.903 0.002 1 1125 682 119 VAL CG1 C 20.814 0.002 1 1126 682 119 VAL CG2 C 22.445 0.002 1 1127 682 119 VAL N N 122.389 0.002 1 1128 683 120 CYS H H 9.454 0.002 1 1129 683 120 CYS HA H 5.295 0.002 1 1130 683 120 CYS HB2 H 2.919 0.002 1 1131 683 120 CYS HB3 H 2.811 0.002 1 1132 683 120 CYS CA C 58.026 0.002 1 1133 683 120 CYS CB C 29.825 0.002 1 1134 683 120 CYS N N 125.083 0.002 1 1135 684 121 ILE H H 8.564 0.002 1 1136 684 121 ILE HA H 3.922 0.002 1 1137 684 121 ILE HB H 1.414 0.002 1 1138 684 121 ILE HG12 H 1.125 0.002 1 1139 684 121 ILE HG13 H 0.147 0.002 1 1140 684 121 ILE HG2 H 0.507 0.002 1 1141 684 121 ILE HD1 H 0.133 0.002 1 1142 684 121 ILE CA C 63.491 0.002 1 1143 684 121 ILE CB C 37.774 0.002 1 1144 684 121 ILE CG1 C 26.685 0.002 1 1145 684 121 ILE CG2 C 17.227 0.002 1 1146 684 121 ILE CD1 C 14.292 0.002 1 1147 684 121 ILE N N 121.769 0.002 1 1148 685 122 SER H H 8.004 0.002 1 1149 685 122 SER HA H 4.750 0.002 1 1150 685 122 SER HB2 H 3.895 0.002 1 1151 685 122 SER HB3 H 3.446 0.002 1 1152 685 122 SER CB C 66.063 0.002 1 1153 685 122 SER N N 121.181 0.002 1 1154 686 123 LEU H H 8.612 0.002 1 1155 686 123 LEU HA H 5.326 0.002 1 1156 686 123 LEU HB2 H 1.026 0.002 1 1157 686 123 LEU HB3 H 1.026 0.002 1 1158 686 123 LEU HG H 1.302 0.002 1 1159 686 123 LEU HD1 H 0.871 0.002 1 1160 686 123 LEU HD2 H 0.654 0.002 1 1161 686 123 LEU CA C 53.203 0.002 1 1162 686 123 LEU CB C 46.253 0.002 1 1163 686 123 LEU CG C 27.011 0.002 1 1164 686 123 LEU CD1 C 24.035 0.002 1 1165 686 123 LEU CD2 C 27.011 0.002 1 1166 686 123 LEU N N 119.330 0.002 1 1167 687 124 THR H H 8.658 0.002 1 1168 687 124 THR HA H 4.392 0.002 1 1169 687 124 THR HB H 3.974 0.002 1 1170 687 124 THR HG2 H 1.040 0.002 1 1171 687 124 THR CA C 59.955 0.002 1 1172 687 124 THR CB C 70.885 0.002 1 1173 687 124 THR CG2 C 20.180 0.002 1 1174 687 124 THR N N 115.399 0.002 1 1175 688 125 LEU H H 7.887 0.002 1 1176 688 125 LEU HA H 4.876 0.002 1 1177 688 125 LEU HB2 H 1.699 0.002 1 1178 688 125 LEU HB3 H 1.699 0.002 1 1179 688 125 LEU HG H 1.812 0.002 1 1180 688 125 LEU HD1 H 0.965 0.002 1 1181 688 125 LEU HD2 H 0.953 0.002 1 1182 688 125 LEU CA C 54.811 0.002 1 1183 688 125 LEU CB C 42.666 0.002 1 1184 688 125 LEU CG C 27.337 0.002 1 1185 688 125 LEU CD1 C 25.380 0.002 1 1186 688 125 LEU CD2 C 23.097 0.002 1 1187 688 125 LEU N N 122.559 0.002 1 1188 689 126 LYS H H 7.799 0.002 1 1189 689 126 LYS HA H 3.894 0.002 1 1190 689 126 LYS HB2 H 1.556 0.002 1 1191 689 126 LYS HB3 H 1.441 0.002 1 1192 689 126 LYS HG2 H 1.223 0.002 1 1193 689 126 LYS HG3 H 1.223 0.002 1 1194 689 126 LYS HD2 H 1.620 0.002 1 1195 689 126 LYS HD3 H 1.564 0.002 1 1196 689 126 LYS HE2 H 2.990 0.002 1 1197 689 126 LYS HE3 H 2.877 0.002 1 1198 689 126 LYS CA C 58.669 0.002 1 1199 689 126 LYS CB C 34.186 0.002 1 1200 689 126 LYS CG C 25.967 0.002 1 1201 689 126 LYS CD C 29.825 0.002 1 1202 689 126 LYS N N 127.009 0.002 1 stop_ save_ save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HCCH-TOCSY' '3D HNCA' '3D HNCACB' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CIC_polypeptide _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 34 1 VAL HA H 3.815 0.002 1 2 34 1 VAL HB H 1.905 0.002 1 3 34 1 VAL CG1 C 0.857 0.002 1 4 34 1 VAL CG2 C 0.826 0.002 1 5 35 2 PHE H H 8.787 0.002 1 6 35 2 PHE HA H 5.149 0.002 1 7 35 2 PHE HB2 H 2.697 0.002 1 8 35 2 PHE HB3 H 2.600 0.002 1 9 35 2 PHE CD1 C 7.342 0.002 1 10 35 2 PHE CD2 C 7.342 0.002 1 11 35 2 PHE CE1 C 7.472 0.002 1 12 35 2 PHE CE2 C 7.472 0.002 1 13 36 3 PRO HA H 4.880 0.002 1 14 37 4 TRP H H 8.070 0.002 1 15 37 4 TRP HA H 4.634 0.002 1 16 37 4 TRP HB2 H 3.060 0.002 1 17 37 4 TRP HB3 H 2.970 0.002 1 18 37 4 TRP HD1 H 7.716 0.002 1 19 37 4 TRP HE1 H 11.162 0.002 1 20 37 4 TRP HE3 H 7.465 0.002 1 21 37 4 TRP HZ2 H 7.519 0.002 1 22 37 4 TRP HZ3 H 7.034 0.002 1 23 37 4 TRP HH2 H 6.866 0.002 1 24 38 5 HIS H H 7.096 0.002 1 25 38 5 HIS HA H 4.272 0.002 1 26 38 5 HIS HB2 H 3.283 0.002 1 27 38 5 HIS HB3 H 3.127 0.002 1 28 39 6 SER H H 7.098 0.002 1 29 39 6 SER HA H 4.568 0.002 1 30 39 6 SER HG H 6.000 0.002 1 31 39 6 SER CB C 3.849 0.002 1 32 40 7 LEU H H 7.969 0.002 1 33 40 7 LEU HA H 4.329 0.002 1 34 40 7 LEU HB2 H 2.330 0.002 1 35 40 7 LEU HB3 H 2.210 0.002 1 36 40 7 LEU HG H 1.469 0.002 1 37 40 7 LEU CD1 C 0.912 0.002 1 38 40 7 LEU CD2 C 0.471 0.002 1 39 41 8 VAL H H 6.920 0.002 1 40 41 8 VAL HA H 5.003 0.002 1 41 41 8 VAL HB H 2.183 0.002 1 42 41 8 VAL CG1 C 0.722 0.002 1 43 41 8 VAL CG2 C 0.628 0.002 1 44 42 9 PRO HA H 4.630 0.002 1 45 43 10 PHE H H 8.626 0.002 1 46 43 10 PHE HA H 5.064 0.002 1 47 43 10 PHE HB2 H 3.050 0.002 1 48 43 10 PHE HB3 H 3.000 0.002 1 49 43 10 PHE CD1 C 7.160 0.002 1 50 43 10 PHE CD2 C 7.160 0.002 1 51 44 11 LEU H H 7.839 0.002 1 52 44 11 LEU HA H 4.503 0.002 1 53 44 11 LEU HB2 H 1.571 0.002 1 54 44 11 LEU HB3 H 1.167 0.002 1 55 44 11 LEU HG H 1.318 0.002 1 56 44 11 LEU CD1 C 0.683 0.002 1 57 44 11 LEU CD2 C 0.280 0.002 1 58 45 12 ALA H H 8.239 0.002 1 59 45 12 ALA HA H 4.426 0.002 1 60 45 12 ALA CB C 1.335 0.002 1 61 47 14 SER H H 8.460 0.002 1 62 47 14 SER HA H 4.455 0.002 1 63 47 14 SER CB C 3.908 0.002 1 64 48 15 GLN H H 8.023 0.002 1 65 48 15 GLN HA H 4.208 0.002 1 66 48 15 GLN HB2 H 2.128 0.002 1 67 48 15 GLN HB3 H 1.940 0.002 1 68 48 15 GLN HE21 H 6.810 0.002 1 69 48 15 GLN HE22 H 7.540 0.002 1 70 48 15 GLN CG C 2.285 0.002 1 stop_ save_