data_7056 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N assignments of an independently folded C-terminal domain of influenza polymerase subunit PB2 ; _BMRB_accession_number 7056 _BMRB_flat_file_name bmr7056.str _Entry_type original _Submission_date 2006-04-07 _Accession_date 2006-04-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Boudet Julien . . 2 Bougault Catherine M. . 3 Simorre Jean-Pierre . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 coupling_constants 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 945 "13C chemical shifts" 716 "15N chemical shifts" 166 "coupling constants" 56 "T1 relaxation values" 68 "T1rho relaxation values" 70 "T2 relaxation values" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-03-09 original author . stop_ _Original_release_date 2007-03-09 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and nuclear import function of the C-terminal domain of influenza virus polymerase PB2 subunit.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17310249 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tarendeau Franck . . 2 Boudet Julien . . 3 Guiligay Delphine . . 4 Mas Philippe . . 5 Bougault Catherine M. . 6 Boulo S. . . 7 Baudin F. . . 8 Ruigrok R. W. . 9 Daigle N. . . 10 Ellenberg J. . . 11 Cusack Stephen . . 12 Simorre Jean-Pierre . . 13 Hart Darren J. . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_volume 14 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 229 _Page_last 233 _Year 2007 _Details . loop_ _Keyword ESPRIT Influenza PB2 RNA-polymerase stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DPDE _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DPDE-trans $DPDE DPDE-cis $DPDE stop_ _System_molecular_weight 8973 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 DPDE-trans 1 DPDE-cis stop_ loop_ _Biological_function RNA-polymerase stop_ _Database_query_date . _Details 'C-terminal domain of influenza polymerase subunit PB2' save_ ######################## # Monomeric polymers # ######################## save_DPDE _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DPDE-trans _Molecular_mass 8973 _Mol_thiol_state 'not present' loop_ _Biological_function 'RNA polymerase' stop_ _Details 'Pro3 in trans conformational state' ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; GDPDESTSGVESAVLRGFLI LGKEDRRYGPALSINELSNL AKGEKANVLIGQGDVVLVMK RKRDSSILTDSQTATKRIRM AIN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 677 GLY 2 678 ASP 3 679 PRO 4 680 ASP 5 681 GLU 6 682 SER 7 683 THR 8 684 SER 9 685 GLY 10 686 VAL 11 687 GLU 12 688 SER 13 689 ALA 14 690 VAL 15 691 LEU 16 692 ARG 17 693 GLY 18 694 PHE 19 695 LEU 20 696 ILE 21 697 LEU 22 698 GLY 23 699 LYS 24 700 GLU 25 701 ASP 26 702 ARG 27 703 ARG 28 704 TYR 29 705 GLY 30 706 PRO 31 707 ALA 32 708 LEU 33 709 SER 34 710 ILE 35 711 ASN 36 712 GLU 37 713 LEU 38 714 SER 39 715 ASN 40 716 LEU 41 717 ALA 42 718 LYS 43 719 GLY 44 720 GLU 45 721 LYS 46 722 ALA 47 723 ASN 48 724 VAL 49 725 LEU 50 726 ILE 51 727 GLY 52 728 GLN 53 729 GLY 54 730 ASP 55 731 VAL 56 732 VAL 57 733 LEU 58 734 VAL 59 735 MET 60 736 LYS 61 737 ARG 62 738 LYS 63 739 ARG 64 740 ASP 65 741 SER 66 742 SER 67 743 ILE 68 744 LEU 69 745 THR 70 746 ASP 71 747 SER 72 748 GLN 73 749 THR 74 750 ALA 75 751 THR 76 752 LYS 77 753 ARG 78 754 ILE 79 755 ARG 80 756 MET 81 757 ALA 82 758 ILE 83 759 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 2GMO "Nmr-Structure Of An Independently Folded C-Terminal Domain Of Influenza Polymerase Subunit Pb2" 100.00 83 100.00 100.00 1.47e-50 PDB 2JDQ "C-Terminal Domain Of Influenza A Virus Polymerase Pb2 Subunit In Complex With Human Importin Alpha5" 100.00 83 100.00 100.00 1.47e-50 PDB 2VY6 "Two Domains From The C-Terminal Region Of Influenza A Virus Polymerase Pb2 Subunit" 91.57 217 100.00 100.00 6.14e-44 PDB 3R2V "Crystal Structure Of Polymerase Basic Protein 2 E538-R753 From Influenza A Virus AYOKOHAMA201703 H3N2" 91.57 216 98.68 100.00 1.21e-43 DBJ BAD02350 "polymerase subunit 2 [Influenza A virus (A/Yokohama/22/2002(H1N2))]" 98.80 759 98.78 100.00 3.75e-45 DBJ BAD02361 "polymerase subunit 2 [Influenza A virus (A/Yokohama/47/2002(H1N2))]" 98.80 759 98.78 100.00 3.75e-45 DBJ BAG49630 "polymerase basic protein 2 [Influenza A virus (A/Morioka/17/2002(H1N1))]" 98.80 759 97.56 98.78 2.53e-44 DBJ BAG49631 "polymerase basic protein 2 [Influenza A virus (A/Morioka/3/2005(H1N1))]" 98.80 759 97.56 98.78 2.38e-44 DBJ BAG49632 "polymerase basic protein 2 [Influenza A virus (A/Morioka/4/2005(H1N1))]" 98.80 759 97.56 98.78 2.38e-44 EMBL CAA23855 "unnamed protein product [Influenza A virus (A/Puerto Rico/8/1934(H1N1))]" 98.80 759 97.56 98.78 2.51e-44 EMBL CAA33357 "RNA polymerase [Influenza A virus (A/Chile/1/1983(H1N1))]" 98.80 759 97.56 98.78 2.48e-44 EMBL CAA67496 "polymerase basic protein 2 [Influenza A virus (A/Fort Monmouth/1/1947-mouse adapted(H1N1))]" 98.80 759 97.56 98.78 1.98e-44 EMBL CAA67497 "polymerase basic protein 2 [Influenza A virus (A/Fort Monmouth/1/1947-mouse adapted(H1N1))]" 98.80 759 97.56 98.78 2.13e-44 EMBL CAD92256 "PB2 protein [Influenza A virus (A/England/939/69(H3N2)) x (A/PR/8/34(H1N1))]" 98.80 759 98.78 98.78 9.45e-45 GB AAA19213 "PB2 protein [Influenza A virus (A/Leningrad/134/1957(H2N2))]" 98.80 759 98.78 98.78 9.08e-45 GB AAA19214 "PB2 protein [Influenza A virus (A/Leningrad/134/17/1957(H2N2))]" 98.80 759 98.78 98.78 9.08e-45 GB AAA19215 "polymerase PB2 [Influenza A virus (A/Leningrad/134/47/1957(H2N2))]" 98.80 759 98.78 98.78 9.08e-45 GB AAA43126 "polymerase 2 [Influenza A virus (A/swine/Iowa/15/1930(H1N1))]" 98.80 759 97.56 98.78 2.36e-44 GB AAA43127 "polymerase 2 [Influenza A virus (A/Singapore/1/1957(H2N2))]" 98.80 759 98.78 98.78 7.19e-45 PIR P3IV34 "RNA-directed RNA polymerase (EC 2.7.7.48) 2 - influenza A virus (strain A/PR/8/34)" 98.80 759 97.56 98.78 2.51e-44 PIR P3IV61 "RNA-directed RNA polymerase (EC 2.7.7.48) 2 - influenza A virus (strain A/Ann Arbor/6/60 [H2N2])" 98.80 759 97.56 98.78 3.33e-44 PIR S04930 "RNA-directed RNA polymerase (EC 2.7.7.48) chain PB2 - influenza A virus (strain Chile/1/83[H1N1])" 98.80 759 97.56 98.78 2.48e-44 PRF 1607135A "RNA polymerase" 98.80 759 97.56 98.78 2.38e-44 REF NP_040987 "PB2 protein [Influenza A virus (A/Puerto Rico/8/34(H1N1))]" 98.80 759 97.56 98.78 2.51e-44 REF YP_308849 "polymerase PB2 [Influenza A virus (A/New York/392/2004(H3N2))]" 98.80 759 98.78 100.00 3.26e-45 REF YP_308855 "polymerase 2 [Influenza A virus (A/Korea/426/1968(H2N2))]" 98.80 759 97.56 97.56 6.00e-44 SP A3DRQ0 "RecName: Full=Polymerase basic protein 2 [Influenza A virus (A/Memphis/10/1996(H1N1))]" 98.80 759 97.56 98.78 2.48e-44 SP A4GBY7 "RecName: Full=Polymerase basic protein 2 [Influenza A virus (A/Brazil/11/1978(H1N1))]" 98.80 759 97.56 98.78 2.33e-44 SP A4GCJ6 "RecName: Full=Polymerase basic protein 2 [Influenza A virus (A/Henry/1936(H1N1))]" 98.80 759 97.56 98.78 2.61e-44 SP A4GCK7 "RecName: Full=Polymerase basic protein 2 [Influenza A virus (A/India/6263/1980(H1N1))]" 98.80 759 97.56 98.78 2.33e-44 SP A4GCL8 "RecName: Full=Polymerase basic protein 2 [Influenza A virus (A/Iowa/1943(H1N1))]" 98.80 759 98.78 98.78 9.74e-45 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _Organism_acronym _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Details $DPDE 'Influenza A virus (strain A/Victoria/3/75 H3N2)' A/Victoria/3/75 78586 Viruses . Orthomyxoviridae 'Influenza A H3N2 subtype' 'Influenza A virus (strain A/Victoria/3/75 H3N2)' 'clone selected from ESPRIT technology' 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 $DPDE 'recombinant technology' 'E. coli' . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; Sample contains 75% of P3-trans form and 25% of P3-cis form at pH = 7.5 at 10C in H2O 90%/ D2O 10% ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $DPDE 0.45 mM 0.4 0.5 '[U-13C; U-15N]' $DPDE 0.15 mM 0.1 0.2 '[U-13C; U-15N]' 'sodium chloride' 200 mM . . . 'Tris pH = 7.5' 50 mM . . . H2O 90 % . . . D2O 10 % . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Same sample as before in D2O 99.9%' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $DPDE 0.45 mM 0.4 0.5 '[U-95% 13C; U-90% 15N]' $DPDE 0.15 mM 0.1 0.2 '[U-95% 13C; U-90% 15N]' 'sodium chloride' 200 mM . . . 'Tris pH = 7.5' 50 mM . . . D2O 99.9 % . . . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version 'Version 2.3' loop_ _Task 'Data processing and curve fitting' stop_ _Details ; From NIH For Linux ; save_ save_software_2 _Saveframe_category software _Name NMRView _Version 'Version 5.2.2' loop_ _Task 'data analysis and peak assignments' stop_ _Details ; From Bruce A. Johnson One Moon Scientific, Inc. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova600 _Field_strength 600 _Details . save_ save_800MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova800 _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label . save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label . save_ save_(H)C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name (H)C(CO)NH _Sample_label . save_ save_H(C)CH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name H(C)CH-TOCSY _Sample_label . save_ save_(H)CCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CCH-TOCSY _Sample_label . save_ save_1H13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name 1H13C_HSQC _Sample_label . save_ save_methylselective-1H13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name methylselective-1H13C_HSQC _Sample_label . save_ save_13C_NOESY_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name 13C_NOESY_HSQC _Sample_label . save_ save_15N_NOESY_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name 15N_NOESY_HSQC _Sample_label . save_ save_HNHA_15 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_1H15N_HSQC_t1_16 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC_t1 _Sample_label . save_ save_1H15N_HSQC_t1rho_17 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC_t1rho _Sample_label . save_ save_1H15N_HSQC_t2_18 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC_t2 _Sample_label . save_ save_methylselective-13C_NOESY_HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name methylselective-13C_NOESY_HSQC _Sample_label . save_ save_2D-1H1H-NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-1H1H-NOESY _Sample_label . save_ save_15N_heteronuclear_{1H}-NOE_21 _Saveframe_category NMR_applied_experiment _Experiment_name 15N_heteronuclear_{1H}-NOE _Sample_label . save_ save_HNCO_22 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details ; DPDE 0.6 mM Tris 50 mM NaCl 200 mM pH = 7.5 T = 10C ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 0.1 pH temperature 283 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 external direct cylindrical 'outside sample' parallel 1.0 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_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details 'Chem shift list for DPDE-trans molecule (major form, 75%)' loop_ _Experiment_label 1H15N_HSQC HNCA HN(CO)CA HN(CA)CO HNCACB CBCA(CO)NH H(CCO)NH (H)C(CO)NH H(C)CH-TOCSY (H)CCH-TOCSY 1H13C_HSQC methylselective-1H13C_HSQC 13C_NOESY_HSQC 15N_NOESY_HSQC HNHA 2D-1H1H-NOESY HNCO stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name DPDE-trans _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 1 677 1 GLY HA2 H 3.695 0.01 2 2 677 1 GLY HA3 H 3.562 0.01 2 3 677 1 GLY CA C 43.378 0.15 1 4 678 2 ASP HB2 H 2.771 0.01 2 5 678 2 ASP HB3 H 2.547 0.01 2 6 678 2 ASP CA C 53.560 0.15 1 7 678 2 ASP CB C 40.595 0.15 1 8 679 3 PRO HA H 4.374 0.01 1 9 679 3 PRO HB2 H 2.305 0.01 2 10 679 3 PRO HB3 H 1.927 0.01 2 11 679 3 PRO HG2 H 2.004 0.01 1 12 679 3 PRO HG3 H 2.004 0.01 1 13 679 3 PRO HD2 H 3.893 0.01 2 14 679 3 PRO HD3 H 3.743 0.01 2 15 679 3 PRO C C 176.795 0.15 1 16 679 3 PRO CA C 64.054 0.15 1 17 679 3 PRO CB C 32.063 0.15 1 18 679 3 PRO CG C 27.484 0.15 1 19 679 3 PRO CD C 50.824 0.15 1 20 680 4 ASP H H 8.351 0.01 1 21 680 4 ASP HA H 4.616 0.01 1 22 680 4 ASP HB2 H 2.723 0.01 2 23 680 4 ASP HB3 H 2.548 0.01 2 24 680 4 ASP C C 176.506 0.15 1 25 680 4 ASP CA C 54.305 0.15 1 26 680 4 ASP CB C 41.202 0.15 1 27 680 4 ASP N N 118.950 0.06 1 28 681 5 GLU H H 8.252 0.01 1 29 681 5 GLU HA H 4.318 0.01 1 30 681 5 GLU HB2 H 2.127 0.01 2 31 681 5 GLU HB3 H 1.980 0.01 2 32 681 5 GLU HG2 H 2.289 0.01 2 33 681 5 GLU HG3 H 2.268 0.01 2 34 681 5 GLU C C 176.940 0.15 1 35 681 5 GLU CA C 56.870 0.15 1 36 681 5 GLU CB C 30.190 0.15 1 37 681 5 GLU CG C 36.222 0.15 1 38 681 5 GLU N N 121.479 0.06 1 39 682 6 SER H H 8.454 0.01 1 40 682 6 SER HA H 4.481 0.01 1 41 682 6 SER HB2 H 3.932 0.01 2 42 682 6 SER HB3 H 3.853 0.01 2 43 682 6 SER C C 175.256 0.15 1 44 682 6 SER CA C 59.016 0.15 1 45 682 6 SER CB C 63.810 0.15 1 46 682 6 SER N N 116.713 0.06 1 47 683 7 THR H H 8.206 0.01 1 48 683 7 THR HA H 4.410 0.01 1 49 683 7 THR HB H 4.325 0.01 1 50 683 7 THR HG2 H 1.225 0.01 1 51 683 7 THR C C 174.999 0.15 1 52 683 7 THR CA C 62.191 0.15 1 53 683 7 THR CB C 69.594 0.15 1 54 683 7 THR CG2 C 21.618 0.15 1 55 683 7 THR N N 115.459 0.06 1 56 684 8 SER H H 8.348 0.01 1 57 684 8 SER HA H 4.437 0.01 1 58 684 8 SER HB2 H 3.902 0.01 1 59 684 8 SER HB3 H 3.902 0.01 1 60 684 8 SER C C 175.231 0.15 1 61 684 8 SER CA C 58.891 0.15 1 62 684 8 SER CB C 63.839 0.15 1 63 684 8 SER N N 117.984 0.06 1 64 685 9 GLY H H 8.478 0.01 1 65 685 9 GLY HA2 H 4.012 0.01 1 66 685 9 GLY HA3 H 4.012 0.01 1 67 685 9 GLY C C 174.716 0.15 1 68 685 9 GLY CA C 45.685 0.15 1 69 685 9 GLY N N 111.026 0.06 1 70 686 10 VAL H H 8.118 0.01 1 71 686 10 VAL HA H 4.077 0.01 1 72 686 10 VAL HB H 2.113 0.01 1 73 686 10 VAL HG1 H 0.964 0.01 2 74 686 10 VAL HG2 H 0.953 0.01 2 75 686 10 VAL C C 176.711 0.15 1 76 686 10 VAL CA C 63.312 0.15 1 77 686 10 VAL CB C 32.677 0.15 1 78 686 10 VAL CG1 C 20.918 0.15 1 79 686 10 VAL CG2 C 21.212 0.15 1 80 686 10 VAL N N 119.913 0.06 1 81 687 11 GLU H H 8.601 0.01 1 82 687 11 GLU HA H 4.174 0.01 1 83 687 11 GLU HB2 H 2.023 0.01 1 84 687 11 GLU HB3 H 2.023 0.01 1 85 687 11 GLU HG2 H 2.322 0.01 2 86 687 11 GLU HG3 H 2.254 0.01 2 87 687 11 GLU C C 177.075 0.15 1 88 687 11 GLU CA C 57.969 0.15 1 89 687 11 GLU CB C 29.946 0.15 1 90 687 11 GLU CG C 36.651 0.15 1 91 687 11 GLU N N 123.154 0.06 1 92 688 12 SER H H 8.381 0.01 1 93 688 12 SER HA H 4.307 0.01 1 94 688 12 SER HB2 H 3.924 0.01 2 95 688 12 SER HB3 H 3.855 0.01 2 96 688 12 SER C C 175.690 0.15 1 97 688 12 SER CA C 59.439 0.15 1 98 688 12 SER CB C 63.467 0.15 1 99 688 12 SER N N 115.659 0.06 1 100 689 13 ALA H H 8.320 0.01 1 101 689 13 ALA HA H 4.231 0.01 1 102 689 13 ALA HB H 1.474 0.01 1 103 689 13 ALA C C 179.340 0.15 1 104 689 13 ALA CA C 54.181 0.15 1 105 689 13 ALA CB C 18.717 0.15 1 106 689 13 ALA N N 126.320 0.06 1 107 690 14 VAL H H 7.982 0.01 1 108 690 14 VAL HA H 3.937 0.01 1 109 690 14 VAL HB H 2.078 0.01 1 110 690 14 VAL HG1 H 1.004 0.01 2 111 690 14 VAL HG2 H 0.931 0.01 2 112 690 14 VAL C C 177.472 0.15 1 113 690 14 VAL CA C 64.559 0.15 1 114 690 14 VAL CB C 32.429 0.15 1 115 690 14 VAL CG1 C 21.605 0.15 1 116 690 14 VAL CG2 C 21.288 0.15 1 117 690 14 VAL N N 117.763 0.06 1 118 691 15 LEU H H 8.039 0.01 1 119 691 15 LEU HA H 4.404 0.01 1 120 691 15 LEU HB2 H 1.714 0.01 2 121 691 15 LEU HB3 H 1.608 0.01 2 122 691 15 LEU HG H 1.545 0.01 1 123 691 15 LEU HD1 H 0.733 0.01 2 124 691 15 LEU HD2 H 0.544 0.01 2 125 691 15 LEU C C 176.978 0.15 1 126 691 15 LEU CA C 54.984 0.15 1 127 691 15 LEU CB C 41.720 0.15 1 128 691 15 LEU CG C 27.023 0.15 1 129 691 15 LEU CD1 C 25.446 0.15 1 130 691 15 LEU CD2 C 23.216 0.15 1 131 691 15 LEU N N 120.198 0.06 1 132 692 16 ARG H H 7.795 0.01 1 133 692 16 ARG HA H 4.249 0.01 1 134 692 16 ARG HB2 H 1.922 0.01 1 135 692 16 ARG HB3 H 1.922 0.01 1 136 692 16 ARG HG2 H 1.836 0.01 2 137 692 16 ARG HG3 H 1.699 0.01 2 138 692 16 ARG HD2 H 3.260 0.01 1 139 692 16 ARG HD3 H 3.260 0.01 1 140 692 16 ARG C C 178.009 0.15 1 141 692 16 ARG CA C 58.684 0.15 1 142 692 16 ARG CB C 29.953 0.15 1 143 692 16 ARG CG C 27.470 0.15 1 144 692 16 ARG CD C 43.488 0.15 1 145 692 16 ARG N N 121.039 0.06 1 146 693 17 GLY HA2 H 3.938 0.01 2 147 693 17 GLY HA3 H 3.879 0.01 2 148 693 17 GLY C C 173.327 0.15 1 149 693 17 GLY CA C 45.189 0.15 1 150 694 18 PHE H H 8.198 0.01 1 151 694 18 PHE HA H 4.949 0.01 1 152 694 18 PHE HB2 H 2.947 0.01 2 153 694 18 PHE HB3 H 2.679 0.01 2 154 694 18 PHE HD1 H 6.948 0.01 1 155 694 18 PHE HD2 H 6.948 0.01 1 156 694 18 PHE HE1 H 7.215 0.01 1 157 694 18 PHE HE2 H 7.215 0.01 1 158 694 18 PHE HZ H 7.250 0.01 1 159 694 18 PHE C C 173.802 0.15 1 160 694 18 PHE CA C 57.510 0.15 1 161 694 18 PHE CB C 42.048 0.15 1 162 694 18 PHE CD1 C 131.639 0.15 1 163 694 18 PHE CD2 C 131.639 0.15 1 164 694 18 PHE N N 119.135 0.06 1 165 695 19 LEU H H 9.155 0.01 1 166 695 19 LEU HA H 4.686 0.01 1 167 695 19 LEU HB2 H 1.538 0.01 2 168 695 19 LEU HB3 H 1.447 0.01 2 169 695 19 LEU HG H 1.433 0.01 1 170 695 19 LEU HD1 H 0.925 0.01 2 171 695 19 LEU HD2 H 0.866 0.01 2 172 695 19 LEU C C 176.188 0.15 1 173 695 19 LEU CA C 53.512 0.15 1 174 695 19 LEU CB C 44.675 0.15 1 175 695 19 LEU CG C 27.296 0.15 1 176 695 19 LEU CD1 C 25.060 0.15 1 177 695 19 LEU CD2 C 24.677 0.15 1 178 695 19 LEU N N 121.967 0.06 1 179 696 20 ILE H H 8.900 0.01 1 180 696 20 ILE HA H 4.328 0.01 1 181 696 20 ILE HB H 1.914 0.01 1 182 696 20 ILE HG12 H 1.660 0.01 1 183 696 20 ILE HG13 H 1.023 0.01 1 184 696 20 ILE HG2 H 0.872 0.01 1 185 696 20 ILE HD1 H 0.822 0.01 1 186 696 20 ILE C C 176.755 0.15 1 187 696 20 ILE CA C 61.955 0.15 1 188 696 20 ILE CB C 37.134 0.15 1 189 696 20 ILE CG1 C 27.987 0.15 1 190 696 20 ILE CG2 C 17.467 0.15 1 191 696 20 ILE CD1 C 12.993 0.15 1 192 696 20 ILE N N 124.104 0.06 1 193 697 21 LEU H H 9.458 0.01 1 194 697 21 LEU HA H 4.369 0.01 1 195 697 21 LEU HB2 H 1.514 0.01 2 196 697 21 LEU HB3 H 1.377 0.01 2 197 697 21 LEU HG H 1.535 0.01 1 198 697 21 LEU HD1 H 0.732 0.01 2 199 697 21 LEU HD2 H 0.773 0.01 2 200 697 21 LEU C C 177.554 0.15 1 201 697 21 LEU CA C 55.424 0.15 1 202 697 21 LEU CB C 42.581 0.15 1 203 697 21 LEU CG C 27.070 0.15 1 204 697 21 LEU CD1 C 25.804 0.15 1 205 697 21 LEU CD2 C 22.797 0.15 1 206 697 21 LEU N N 129.126 0.06 1 207 698 22 GLY H H 7.411 0.01 1 208 698 22 GLY HA2 H 4.460 0.01 2 209 698 22 GLY HA3 H 3.905 0.01 2 210 698 22 GLY C C 172.077 0.15 1 211 698 22 GLY CA C 44.984 0.15 1 212 698 22 GLY N N 105.222 0.06 1 213 699 23 LYS H H 8.278 0.01 1 214 699 23 LYS HA H 4.404 0.01 1 215 699 23 LYS HB2 H 2.060 0.01 2 216 699 23 LYS HB3 H 1.858 0.01 2 217 699 23 LYS HG2 H 1.585 0.01 1 218 699 23 LYS HG3 H 1.585 0.01 1 219 699 23 LYS HD2 H 1.725 0.01 1 220 699 23 LYS HD3 H 1.725 0.01 1 221 699 23 LYS HE2 H 3.076 0.01 1 222 699 23 LYS HE3 H 3.076 0.01 1 223 699 23 LYS C C 174.056 0.15 1 224 699 23 LYS CA C 56.108 0.15 1 225 699 23 LYS CB C 32.454 0.15 1 226 699 23 LYS CG C 24.760 0.15 1 227 699 23 LYS CD C 29.008 0.15 1 228 699 23 LYS CE C 42.058 0.15 1 229 699 23 LYS N N 120.181 0.06 1 230 700 24 GLU H H 7.477 0.01 1 231 700 24 GLU HA H 3.889 0.01 1 232 700 24 GLU HB2 H 1.731 0.01 2 233 700 24 GLU HB3 H 1.634 0.01 2 234 700 24 GLU HG2 H 1.841 0.01 2 235 700 24 GLU HG3 H 1.766 0.01 2 236 700 24 GLU C C 175.644 0.15 1 237 700 24 GLU CA C 56.735 0.15 1 238 700 24 GLU CB C 30.856 0.15 1 239 700 24 GLU CG C 35.501 0.15 1 240 700 24 GLU N N 117.979 0.06 1 241 701 25 ASP H H 8.635 0.01 1 242 701 25 ASP HA H 5.073 0.01 1 243 701 25 ASP HB2 H 3.231 0.01 2 244 701 25 ASP HB3 H 2.638 0.01 2 245 701 25 ASP C C 178.382 0.15 1 246 701 25 ASP CA C 52.436 0.15 1 247 701 25 ASP CB C 43.517 0.15 1 248 701 25 ASP N N 124.520 0.06 1 249 702 26 ARG H H 9.430 0.01 1 250 702 26 ARG HA H 4.249 0.01 1 251 702 26 ARG HB2 H 1.927 0.01 2 252 702 26 ARG HB3 H 1.817 0.01 2 253 702 26 ARG HG2 H 1.666 0.01 2 254 702 26 ARG HG3 H 1.597 0.01 2 255 702 26 ARG HD2 H 3.178 0.01 1 256 702 26 ARG HD3 H 3.178 0.01 1 257 702 26 ARG C C 177.780 0.15 1 258 702 26 ARG CA C 58.684 0.15 1 259 702 26 ARG CB C 29.593 0.15 1 260 702 26 ARG CG C 27.297 0.15 1 261 702 26 ARG CD C 43.219 0.15 1 262 702 26 ARG N N 127.590 0.06 1 263 703 27 ARG H H 8.506 0.01 1 264 703 27 ARG HA H 3.961 0.01 1 265 703 27 ARG HB2 H 1.443 0.01 2 266 703 27 ARG HB3 H 1.274 0.01 2 267 703 27 ARG HG2 H 1.436 0.01 2 268 703 27 ARG HG3 H 1.367 0.01 2 269 703 27 ARG HD2 H 3.123 0.01 2 270 703 27 ARG HD3 H 2.981 0.01 2 271 703 27 ARG C C 177.750 0.15 1 272 703 27 ARG CA C 58.758 0.15 1 273 703 27 ARG CB C 29.681 0.15 1 274 703 27 ARG CG C 26.635 0.15 1 275 703 27 ARG CD C 43.541 0.15 1 276 703 27 ARG N N 121.236 0.06 1 277 704 28 TYR H H 7.792 0.01 1 278 704 28 TYR HA H 4.559 0.01 1 279 704 28 TYR HB2 H 3.315 0.01 2 280 704 28 TYR HB3 H 2.553 0.01 2 281 704 28 TYR HD1 H 7.136 0.01 1 282 704 28 TYR HD2 H 7.136 0.01 1 283 704 28 TYR HE1 H 6.757 0.01 1 284 704 28 TYR HE2 H 6.757 0.01 1 285 704 28 TYR C C 176.267 0.15 1 286 704 28 TYR CA C 58.380 0.15 1 287 704 28 TYR CB C 37.346 0.15 1 288 704 28 TYR CD1 C 133.563 0.15 1 289 704 28 TYR CD2 C 133.563 0.15 1 290 704 28 TYR CE1 C 118.063 0.15 1 291 704 28 TYR CE2 C 118.063 0.15 1 292 704 28 TYR N N 114.288 0.06 1 293 705 29 GLY H H 7.388 0.01 1 294 705 29 GLY HA2 H 4.475 0.01 2 295 705 29 GLY HA3 H 3.955 0.01 2 296 705 29 GLY C C 171.500 0.15 1 297 705 29 GLY CA C 45.477 0.15 1 298 705 29 GLY N N 107.706 0.06 1 299 706 30 PRO HA H 4.404 0.01 1 300 706 30 PRO HB2 H 2.335 0.01 2 301 706 30 PRO HB3 H 1.832 0.01 2 302 706 30 PRO HG2 H 2.036 0.01 2 303 706 30 PRO HG3 H 1.969 0.01 2 304 706 30 PRO HD2 H 3.701 0.01 2 305 706 30 PRO HD3 H 3.638 0.01 2 306 706 30 PRO C C 176.422 0.15 1 307 706 30 PRO CA C 62.712 0.15 1 308 706 30 PRO CB C 32.460 0.15 1 309 706 30 PRO CG C 27.343 0.15 1 310 706 30 PRO CD C 49.980 0.15 1 311 707 31 ALA H H 8.640 0.01 1 312 707 31 ALA HA H 3.952 0.01 1 313 707 31 ALA HB H 1.196 0.01 1 314 707 31 ALA C C 177.483 0.15 1 315 707 31 ALA CA C 52.485 0.15 1 316 707 31 ALA CB C 19.294 0.15 1 317 707 31 ALA N N 123.641 0.06 1 318 708 32 LEU H H 8.964 0.01 1 319 708 32 LEU HA H 4.499 0.01 1 320 708 32 LEU HB2 H 1.704 0.01 2 321 708 32 LEU HB3 H 1.589 0.01 2 322 708 32 LEU HG H 1.980 0.01 1 323 708 32 LEU HD1 H 0.812 0.01 2 324 708 32 LEU HD2 H 0.832 0.01 2 325 708 32 LEU C C 176.925 0.15 1 326 708 32 LEU CA C 53.690 0.15 1 327 708 32 LEU CB C 43.795 0.15 1 328 708 32 LEU CG C 27.048 0.15 1 329 708 32 LEU CD1 C 25.930 0.15 1 330 708 32 LEU CD2 C 22.609 0.15 1 331 708 32 LEU N N 124.931 0.06 1 332 709 33 SER H H 8.589 0.01 1 333 709 33 SER HA H 4.796 0.01 1 334 709 33 SER HB2 H 4.179 0.01 2 335 709 33 SER HB3 H 3.941 0.01 2 336 709 33 SER C C 176.503 0.15 1 337 709 33 SER CA C 57.216 0.15 1 338 709 33 SER CB C 65.250 0.15 1 339 709 33 SER N N 114.628 0.06 1 340 710 34 ILE H H 8.786 0.01 1 341 710 34 ILE HA H 3.575 0.01 1 342 710 34 ILE HB H 1.842 0.01 1 343 710 34 ILE HG12 H 1.559 0.01 1 344 710 34 ILE HG13 H 1.159 0.01 1 345 710 34 ILE HG2 H 0.860 0.01 1 346 710 34 ILE HD1 H 0.841 0.01 1 347 710 34 ILE C C 178.089 0.15 1 348 710 34 ILE CA C 64.126 0.15 1 349 710 34 ILE CB C 37.849 0.15 1 350 710 34 ILE CG1 C 28.745 0.15 1 351 710 34 ILE CG2 C 17.678 0.15 1 352 710 34 ILE CD1 C 13.510 0.15 1 353 710 34 ILE N N 121.501 0.06 1 354 711 35 ASN H H 8.272 0.01 1 355 711 35 ASN HA H 4.503 0.01 1 356 711 35 ASN HB2 H 2.801 0.01 2 357 711 35 ASN HB3 H 2.763 0.01 2 358 711 35 ASN HD21 H 7.710 0.01 2 359 711 35 ASN HD22 H 7.033 0.01 2 360 711 35 ASN C C 177.054 0.15 1 361 711 35 ASN CA C 55.437 0.15 1 362 711 35 ASN CB C 38.148 0.15 1 363 711 35 ASN CG C 176.590 0.15 1 364 711 35 ASN N N 116.996 0.06 1 365 711 35 ASN ND2 N 113.626 0.06 1 366 712 36 GLU H H 7.766 0.01 1 367 712 36 GLU HA H 4.286 0.01 1 368 712 36 GLU HB2 H 2.289 0.01 1 369 712 36 GLU HB3 H 2.289 0.01 1 370 712 36 GLU HG2 H 2.269 0.01 1 371 712 36 GLU HG3 H 2.269 0.01 1 372 712 36 GLU C C 177.858 0.15 1 373 712 36 GLU CA C 57.262 0.15 1 374 712 36 GLU CB C 30.975 0.15 1 375 712 36 GLU CG C 37.700 0.15 1 376 712 36 GLU N N 118.618 0.06 1 377 713 37 LEU H H 7.601 0.01 1 378 713 37 LEU HA H 3.980 0.01 1 379 713 37 LEU HB2 H 1.625 0.01 2 380 713 37 LEU HB3 H 1.507 0.01 2 381 713 37 LEU HG H 1.618 0.01 1 382 713 37 LEU HD1 H 0.241 0.01 2 383 713 37 LEU HD2 H 0.299 0.01 2 384 713 37 LEU C C 178.910 0.15 1 385 713 37 LEU CA C 56.857 0.15 1 386 713 37 LEU CB C 41.036 0.15 1 387 713 37 LEU CG C 26.105 0.15 1 388 713 37 LEU CD1 C 25.172 0.15 1 389 713 37 LEU CD2 C 22.687 0.15 1 390 713 37 LEU N N 119.308 0.06 1 391 714 38 SER H H 7.773 0.01 1 392 714 38 SER HA H 4.286 0.01 1 393 714 38 SER HB2 H 3.975 0.01 1 394 714 38 SER HB3 H 3.975 0.01 1 395 714 38 SER C C 174.981 0.15 1 396 714 38 SER CA C 61.126 0.15 1 397 714 38 SER CB C 62.854 0.15 1 398 714 38 SER N N 112.864 0.06 1 399 715 39 ASN H H 7.660 0.01 1 400 715 39 ASN HA H 4.766 0.01 1 401 715 39 ASN HB2 H 2.984 0.01 2 402 715 39 ASN HB3 H 2.788 0.01 2 403 715 39 ASN HD21 H 7.689 0.01 2 404 715 39 ASN HD22 H 7.084 0.01 2 405 715 39 ASN C C 175.639 0.15 1 406 715 39 ASN CA C 53.375 0.15 1 407 715 39 ASN CB C 39.128 0.15 1 408 715 39 ASN CG C 177.060 0.15 1 409 715 39 ASN N N 117.096 0.06 1 410 715 39 ASN ND2 N 113.959 0.06 1 411 716 40 LEU H H 7.387 0.01 1 412 716 40 LEU HA H 4.240 0.01 1 413 716 40 LEU HB2 H 1.745 0.01 1 414 716 40 LEU HB3 H 1.745 0.01 1 415 716 40 LEU HG H 1.846 0.01 1 416 716 40 LEU HD1 H 0.902 0.01 2 417 716 40 LEU HD2 H 0.837 0.01 2 418 716 40 LEU C C 176.561 0.15 1 419 716 40 LEU CA C 55.770 0.15 1 420 716 40 LEU CB C 43.070 0.15 1 421 716 40 LEU CG C 27.661 0.15 1 422 716 40 LEU CD1 C 25.431 0.15 1 423 716 40 LEU CD2 C 24.237 0.15 1 424 716 40 LEU N N 121.348 0.06 1 425 717 41 ALA H H 9.013 0.01 1 426 717 41 ALA HA H 4.468 0.01 1 427 717 41 ALA HB H 1.446 0.01 1 428 717 41 ALA C C 177.973 0.15 1 429 717 41 ALA CA C 50.874 0.15 1 430 717 41 ALA CB C 20.051 0.15 1 431 717 41 ALA N N 126.924 0.06 1 432 718 42 LYS H H 8.555 0.01 1 433 718 42 LYS HA H 3.619 0.01 1 434 718 42 LYS HB2 H 1.782 0.01 2 435 718 42 LYS HB3 H 1.710 0.01 2 436 718 42 LYS HG2 H 1.557 0.01 2 437 718 42 LYS HG3 H 1.410 0.01 2 438 718 42 LYS HD2 H 1.712 0.01 1 439 718 42 LYS HD3 H 1.712 0.01 1 440 718 42 LYS HE2 H 2.980 0.01 1 441 718 42 LYS HE3 H 2.980 0.01 1 442 718 42 LYS C C 177.880 0.15 1 443 718 42 LYS CA C 59.031 0.15 1 444 718 42 LYS CB C 32.395 0.15 1 445 718 42 LYS CG C 25.270 0.15 1 446 718 42 LYS CD C 29.601 0.15 1 447 718 42 LYS CE C 42.096 0.15 1 448 718 42 LYS N N 120.279 0.06 1 449 719 43 GLY H H 8.486 0.01 1 450 719 43 GLY HA2 H 4.208 0.01 2 451 719 43 GLY HA3 H 3.700 0.01 2 452 719 43 GLY C C 172.971 0.15 1 453 719 43 GLY CA C 45.626 0.15 1 454 719 43 GLY N N 113.023 0.06 1 455 720 44 GLU H H 7.877 0.01 1 456 720 44 GLU HA H 4.348 0.01 1 457 720 44 GLU HB2 H 2.172 0.01 2 458 720 44 GLU HB3 H 2.085 0.01 2 459 720 44 GLU HG2 H 2.430 0.01 2 460 720 44 GLU HG3 H 2.242 0.01 2 461 720 44 GLU C C 175.125 0.15 1 462 720 44 GLU CA C 56.653 0.15 1 463 720 44 GLU CB C 31.296 0.15 1 464 720 44 GLU CG C 37.217 0.15 1 465 720 44 GLU N N 121.135 0.06 1 466 721 45 LYS H H 8.166 0.01 1 467 721 45 LYS HA H 5.415 0.01 1 468 721 45 LYS HB2 H 1.067 0.01 2 469 721 45 LYS HB3 H 1.003 0.01 2 470 721 45 LYS HG2 H 1.334 0.01 2 471 721 45 LYS HG3 H 0.958 0.01 2 472 721 45 LYS HD2 H 1.219 0.01 2 473 721 45 LYS HD3 H 1.155 0.01 2 474 721 45 LYS HE2 H 2.795 0.01 2 475 721 45 LYS HE3 H 2.760 0.01 2 476 721 45 LYS C C 175.830 0.15 1 477 721 45 LYS CA C 54.736 0.15 1 478 721 45 LYS CB C 35.430 0.15 1 479 721 45 LYS CG C 25.849 0.15 1 480 721 45 LYS CD C 29.967 0.15 1 481 721 45 LYS CE C 42.341 0.15 1 482 721 45 LYS N N 121.418 0.06 1 483 722 46 ALA H H 8.551 0.01 1 484 722 46 ALA HA H 4.414 0.01 1 485 722 46 ALA HB H 1.326 0.01 1 486 722 46 ALA C C 175.137 0.15 1 487 722 46 ALA CA C 51.703 0.15 1 488 722 46 ALA CB C 23.796 0.15 1 489 722 46 ALA N N 120.067 0.06 1 490 723 47 ASN H H 9.112 0.01 1 491 723 47 ASN HA H 5.622 0.01 1 492 723 47 ASN HB2 H 2.221 0.01 2 493 723 47 ASN HB3 H 2.015 0.01 2 494 723 47 ASN HD21 H 7.803 0.01 2 495 723 47 ASN HD22 H 7.232 0.01 2 496 723 47 ASN C C 174.931 0.15 1 497 723 47 ASN CA C 52.802 0.15 1 498 723 47 ASN CB C 40.675 0.15 1 499 723 47 ASN CG C 174.300 0.15 1 500 723 47 ASN N N 119.540 0.06 1 501 723 47 ASN ND2 N 115.595 0.06 1 502 724 48 VAL H H 9.647 0.01 1 503 724 48 VAL HA H 4.886 0.01 1 504 724 48 VAL HB H 1.630 0.01 1 505 724 48 VAL HG1 H 0.673 0.01 2 506 724 48 VAL HG2 H 0.644 0.01 2 507 724 48 VAL C C 172.724 0.15 1 508 724 48 VAL CA C 59.579 0.15 1 509 724 48 VAL CB C 35.724 0.15 1 510 724 48 VAL CG1 C 20.867 0.15 1 511 724 48 VAL CG2 C 22.440 0.15 1 512 724 48 VAL N N 121.149 0.06 1 513 725 49 LEU H H 8.201 0.01 1 514 725 49 LEU HA H 4.681 0.01 1 515 725 49 LEU HB2 H 1.684 0.01 2 516 725 49 LEU HB3 H 1.290 0.01 2 517 725 49 LEU HG H 1.342 0.01 1 518 725 49 LEU HD1 H 0.780 0.01 2 519 725 49 LEU HD2 H 0.779 0.01 2 520 725 49 LEU C C 175.736 0.15 1 521 725 49 LEU CA C 54.423 0.15 1 522 725 49 LEU CB C 42.663 0.15 1 523 725 49 LEU CG C 27.301 0.15 1 524 725 49 LEU CD1 C 25.452 0.15 1 525 725 49 LEU CD2 C 25.016 0.15 1 526 725 49 LEU N N 129.056 0.06 1 527 726 50 ILE H H 8.609 0.01 1 528 726 50 ILE HA H 4.475 0.01 1 529 726 50 ILE HB H 1.920 0.01 1 530 726 50 ILE HG12 H 1.337 0.01 1 531 726 50 ILE HG13 H 1.037 0.01 1 532 726 50 ILE HG2 H 0.792 0.01 1 533 726 50 ILE HD1 H 0.726 0.01 1 534 726 50 ILE C C 176.176 0.15 1 535 726 50 ILE CA C 60.536 0.15 1 536 726 50 ILE CB C 39.839 0.15 1 537 726 50 ILE CG1 C 26.893 0.15 1 538 726 50 ILE CG2 C 18.261 0.15 1 539 726 50 ILE CD1 C 13.851 0.15 1 540 726 50 ILE N N 123.184 0.06 1 541 727 51 GLY H H 8.410 0.01 1 542 727 51 GLY HA2 H 4.054 0.01 2 543 727 51 GLY HA3 H 3.891 0.01 2 544 727 51 GLY C C 173.971 0.15 1 545 727 51 GLY CA C 45.430 0.15 1 546 727 51 GLY N N 110.153 0.06 1 547 728 52 GLN H H 8.844 0.01 1 548 728 52 GLN HA H 4.183 0.01 1 549 728 52 GLN HB2 H 2.141 0.01 2 550 728 52 GLN HB3 H 2.056 0.01 2 551 728 52 GLN HG2 H 2.354 0.01 1 552 728 52 GLN HG3 H 2.354 0.01 1 553 728 52 GLN HE21 H 7.633 0.01 2 554 728 52 GLN HE22 H 6.900 0.01 2 555 728 52 GLN C C 176.826 0.15 1 556 728 52 GLN CA C 56.714 0.15 1 557 728 52 GLN CB C 27.815 0.15 1 558 728 52 GLN CG C 33.875 0.15 1 559 728 52 GLN CD C 180.500 0.15 1 560 728 52 GLN N N 121.039 0.06 1 561 728 52 GLN NE2 N 112.944 0.06 1 562 729 53 GLY H H 8.493 0.01 1 563 729 53 GLY HA2 H 4.089 0.01 2 564 729 53 GLY HA3 H 3.716 0.01 2 565 729 53 GLY C C 173.570 0.15 1 566 729 53 GLY CA C 45.884 0.15 1 567 729 53 GLY N N 110.161 0.06 1 568 730 54 ASP H H 7.877 0.01 1 569 730 54 ASP HA H 4.803 0.01 1 570 730 54 ASP HB2 H 2.571 0.01 2 571 730 54 ASP HB3 H 2.359 0.01 2 572 730 54 ASP C C 173.563 0.15 1 573 730 54 ASP CA C 53.911 0.15 1 574 730 54 ASP CB C 41.894 0.15 1 575 730 54 ASP N N 121.816 0.06 1 576 731 55 VAL H H 8.290 0.01 1 577 731 55 VAL HA H 5.003 0.01 1 578 731 55 VAL HB H 1.852 0.01 1 579 731 55 VAL HG1 H 0.710 0.01 2 580 731 55 VAL HG2 H 0.834 0.01 2 581 731 55 VAL C C 176.189 0.15 1 582 731 55 VAL CA C 61.021 0.15 1 583 731 55 VAL CB C 33.757 0.15 1 584 731 55 VAL CG1 C 23.196 0.15 1 585 731 55 VAL CG2 C 21.955 0.15 1 586 731 55 VAL N N 123.045 0.06 1 587 732 56 VAL H H 8.623 0.01 1 588 732 56 VAL HA H 4.829 0.01 1 589 732 56 VAL HB H 2.248 0.01 1 590 732 56 VAL HG1 H 0.809 0.01 2 591 732 56 VAL HG2 H 0.709 0.01 2 592 732 56 VAL C C 172.946 0.15 1 593 732 56 VAL CA C 58.597 0.15 1 594 732 56 VAL CB C 35.215 0.15 1 595 732 56 VAL CG1 C 22.413 0.15 1 596 732 56 VAL CG2 C 18.586 0.15 1 597 732 56 VAL N N 119.848 0.06 1 598 733 57 LEU H H 8.267 0.01 1 599 733 57 LEU HA H 4.835 0.01 1 600 733 57 LEU HB2 H 1.407 0.01 2 601 733 57 LEU HB3 H 1.361 0.01 2 602 733 57 LEU HG H 0.790 0.01 1 603 733 57 LEU HD1 H 0.569 0.01 2 604 733 57 LEU HD2 H 0.569 0.01 2 605 733 57 LEU C C 176.447 0.15 1 606 733 57 LEU CA C 54.289 0.15 1 607 733 57 LEU CB C 43.416 0.15 1 608 733 57 LEU CG C 27.186 0.15 1 609 733 57 LEU CD1 C 23.779 0.15 1 610 733 57 LEU CD2 C 23.779 0.15 1 611 733 57 LEU N N 124.302 0.06 1 612 734 58 VAL H H 9.233 0.01 1 613 734 58 VAL HA H 5.626 0.01 1 614 734 58 VAL HB H 2.145 0.01 1 615 734 58 VAL HG1 H 0.761 0.01 2 616 734 58 VAL HG2 H 0.602 0.01 2 617 734 58 VAL C C 174.229 0.15 1 618 734 58 VAL CA C 58.200 0.15 1 619 734 58 VAL CB C 36.529 0.15 1 620 734 58 VAL CG1 C 22.470 0.15 1 621 734 58 VAL CG2 C 19.038 0.15 1 622 734 58 VAL N N 119.408 0.06 1 623 735 59 MET H H 8.569 0.01 1 624 735 59 MET HA H 5.160 0.01 1 625 735 59 MET HB2 H 1.878 0.01 1 626 735 59 MET HB3 H 1.878 0.01 1 627 735 59 MET HG2 H 2.291 0.01 2 628 735 59 MET HG3 H 2.164 0.01 2 629 735 59 MET HE H 2.050 0.01 1 630 735 59 MET C C 175.478 0.15 1 631 735 59 MET CA C 53.890 0.15 1 632 735 59 MET CB C 38.290 0.15 1 633 735 59 MET CG C 30.320 0.15 1 634 735 59 MET CE C 17.160 0.15 1 635 735 59 MET N N 115.458 0.06 1 636 736 60 LYS H H 8.958 0.01 1 637 736 60 LYS HA H 3.670 0.01 1 638 736 60 LYS HB2 H 1.966 0.01 2 639 736 60 LYS HB3 H 1.409 0.01 2 640 736 60 LYS HG2 H 1.190 0.01 2 641 736 60 LYS HG3 H 0.784 0.01 2 642 736 60 LYS HD2 H 1.367 0.01 2 643 736 60 LYS HD3 H 1.289 0.01 2 644 736 60 LYS HE2 H 2.861 0.01 1 645 736 60 LYS HE3 H 2.861 0.01 1 646 736 60 LYS C C 176.557 0.15 1 647 736 60 LYS CA C 57.500 0.15 1 648 736 60 LYS CB C 32.287 0.15 1 649 736 60 LYS CG C 25.545 0.15 1 650 736 60 LYS CD C 29.297 0.15 1 651 736 60 LYS CE C 42.564 0.15 1 652 736 60 LYS N N 127.418 0.06 1 653 737 61 ARG H H 7.942 0.01 1 654 737 61 ARG HA H 4.045 0.01 1 655 737 61 ARG HB2 H 1.728 0.01 2 656 737 61 ARG HB3 H 1.427 0.01 2 657 737 61 ARG HG2 H 1.534 0.01 2 658 737 61 ARG HG3 H 1.362 0.01 2 659 737 61 ARG HD2 H 3.122 0.01 2 660 737 61 ARG HD3 H 3.008 0.01 2 661 737 61 ARG C C 176.179 0.15 1 662 737 61 ARG CA C 57.399 0.15 1 663 737 61 ARG CB C 31.224 0.15 1 664 737 61 ARG CG C 28.707 0.15 1 665 737 61 ARG CD C 43.587 0.15 1 666 737 61 ARG N N 126.489 0.06 1 667 738 62 LYS H H 8.586 0.01 1 668 738 62 LYS HA H 4.151 0.01 1 669 738 62 LYS HB2 H 1.830 0.01 2 670 738 62 LYS HB3 H 1.728 0.01 2 671 738 62 LYS HG2 H 1.435 0.01 2 672 738 62 LYS HG3 H 1.348 0.01 2 673 738 62 LYS HD2 H 1.646 0.01 1 674 738 62 LYS HD3 H 1.646 0.01 1 675 738 62 LYS HE2 H 2.956 0.01 1 676 738 62 LYS HE3 H 2.956 0.01 1 677 738 62 LYS C C 176.200 0.15 1 678 738 62 LYS CA C 56.989 0.15 1 679 738 62 LYS CB C 33.540 0.15 1 680 738 62 LYS CG C 25.437 0.15 1 681 738 62 LYS CD C 29.514 0.15 1 682 738 62 LYS CE C 42.088 0.15 1 683 738 62 LYS N N 122.001 0.06 1 684 739 63 ARG H H 8.200 0.01 1 685 739 63 ARG HA H 4.317 0.01 1 686 739 63 ARG HB2 H 1.816 0.01 2 687 739 63 ARG HB3 H 1.753 0.01 2 688 739 63 ARG HG2 H 1.596 0.01 1 689 739 63 ARG HG3 H 1.596 0.01 1 690 739 63 ARG HD2 H 3.162 0.01 1 691 739 63 ARG HD3 H 3.162 0.01 1 692 739 63 ARG C C 175.130 0.15 1 693 739 63 ARG CA C 55.900 0.15 1 694 739 63 ARG CB C 31.309 0.15 1 695 739 63 ARG CG C 27.065 0.15 1 696 739 63 ARG CD C 43.455 0.15 1 697 739 63 ARG N N 121.310 0.06 1 698 740 64 ASP H H 8.136 0.01 1 699 740 64 ASP HA H 4.276 0.01 1 700 740 64 ASP C C 180.961 0.15 1 701 740 64 ASP CA C 56.993 0.15 1 702 740 64 ASP N N 128.063 0.06 1 703 741 65 SER HA H 4.435 0.01 1 704 741 65 SER HB2 H 3.945 0.01 1 705 741 65 SER HB3 H 3.945 0.01 1 706 741 65 SER C C 174.740 0.15 1 707 741 65 SER CA C 58.597 0.15 1 708 741 65 SER CB C 63.777 0.15 1 709 742 66 SER H H 8.550 0.01 1 710 742 66 SER HA H 4.406 0.01 1 711 742 66 SER HB2 H 3.859 0.01 1 712 742 66 SER HB3 H 3.859 0.01 1 713 742 66 SER C C 174.480 0.15 1 714 742 66 SER CA C 58.955 0.15 1 715 742 66 SER CB C 63.932 0.15 1 716 742 66 SER N N 118.440 0.06 1 717 743 67 ILE H H 8.045 0.01 1 718 743 67 ILE HA H 4.175 0.01 1 719 743 67 ILE HB H 1.884 0.01 1 720 743 67 ILE HG12 H 1.450 0.01 1 721 743 67 ILE HG13 H 1.170 0.01 1 722 743 67 ILE HG2 H 0.872 0.01 1 723 743 67 ILE HD1 H 0.839 0.01 1 724 743 67 ILE C C 176.401 0.15 1 725 743 67 ILE CA C 61.444 0.15 1 726 743 67 ILE CB C 38.800 0.15 1 727 743 67 ILE CG1 C 27.366 0.15 1 728 743 67 ILE CG2 C 17.576 0.15 1 729 743 67 ILE CD1 C 12.954 0.15 1 730 743 67 ILE N N 122.128 0.06 1 731 744 68 LEU H H 8.333 0.01 1 732 744 68 LEU HA H 4.449 0.01 1 733 744 68 LEU HB2 H 1.681 0.01 2 734 744 68 LEU HB3 H 1.590 0.01 2 735 744 68 LEU HG H 1.638 0.01 1 736 744 68 LEU HD1 H 0.925 0.01 2 737 744 68 LEU HD2 H 0.860 0.01 2 738 744 68 LEU C C 177.765 0.15 1 739 744 68 LEU CA C 55.338 0.15 1 740 744 68 LEU CB C 42.263 0.15 1 741 744 68 LEU CG C 27.039 0.15 1 742 744 68 LEU CD1 C 25.060 0.15 1 743 744 68 LEU CD2 C 23.379 0.15 1 744 744 68 LEU N N 125.944 0.06 1 745 745 69 THR H H 8.137 0.01 1 746 745 69 THR HA H 4.301 0.01 1 747 745 69 THR HB H 4.278 0.01 1 748 745 69 THR HG2 H 1.199 0.01 1 749 745 69 THR C C 174.646 0.15 1 750 745 69 THR CA C 61.979 0.15 1 751 745 69 THR CB C 69.914 0.15 1 752 745 69 THR CG2 C 21.619 0.15 1 753 745 69 THR N N 114.474 0.06 1 754 746 70 ASP H H 8.434 0.01 1 755 746 70 ASP HA H 4.629 0.01 1 756 746 70 ASP HB2 H 2.732 0.01 2 757 746 70 ASP HB3 H 2.697 0.01 2 758 746 70 ASP C C 176.804 0.15 1 759 746 70 ASP CA C 54.788 0.15 1 760 746 70 ASP CB C 41.104 0.15 1 761 746 70 ASP N N 122.781 0.06 1 762 747 71 SER H H 8.363 0.01 1 763 747 71 SER HA H 4.393 0.01 1 764 747 71 SER HB2 H 3.945 0.01 2 765 747 71 SER HB3 H 3.883 0.01 2 766 747 71 SER C C 175.292 0.15 1 767 747 71 SER CA C 59.228 0.15 1 768 747 71 SER CB C 63.537 0.15 1 769 747 71 SER N N 116.322 0.06 1 770 748 72 GLN H H 8.446 0.01 1 771 748 72 GLN HA H 4.365 0.01 1 772 748 72 GLN HB2 H 2.171 0.01 2 773 748 72 GLN HB3 H 2.093 0.01 2 774 748 72 GLN HG2 H 2.417 0.01 2 775 748 72 GLN HG3 H 2.386 0.01 2 776 748 72 GLN HE21 H 7.646 0.01 2 777 748 72 GLN HE22 H 6.900 0.01 2 778 748 72 GLN C C 176.773 0.15 1 779 748 72 GLN CA C 56.552 0.15 1 780 748 72 GLN CB C 29.295 0.15 1 781 748 72 GLN CG C 34.092 0.15 1 782 748 72 GLN CD C 180.630 0.15 1 783 748 72 GLN N N 121.917 0.06 1 784 748 72 GLN NE2 N 112.886 0.06 1 785 749 73 THR H H 8.131 0.01 1 786 749 73 THR HA H 4.234 0.01 1 787 749 73 THR HB H 4.244 0.01 1 788 749 73 THR HG2 H 1.225 0.01 1 789 749 73 THR C C 174.795 0.15 1 790 749 73 THR CA C 62.727 0.15 1 791 749 73 THR CB C 69.617 0.15 1 792 749 73 THR CG2 C 21.731 0.15 1 793 749 73 THR N N 114.835 0.06 1 794 750 74 ALA H H 8.301 0.01 1 795 750 74 ALA HA H 4.330 0.01 1 796 750 74 ALA HB H 1.427 0.01 1 797 750 74 ALA C C 178.300 0.15 1 798 750 74 ALA CA C 53.251 0.15 1 799 750 74 ALA CB C 19.176 0.15 1 800 750 74 ALA N N 126.111 0.06 1 801 751 75 THR H H 8.097 0.01 1 802 751 75 THR HA H 4.238 0.01 1 803 751 75 THR HB H 4.202 0.01 1 804 751 75 THR HG2 H 1.225 0.01 1 805 751 75 THR C C 174.787 0.15 1 806 751 75 THR CA C 62.665 0.15 1 807 751 75 THR CB C 69.704 0.15 1 808 751 75 THR CG2 C 21.725 0.15 1 809 751 75 THR N N 113.611 0.06 1 810 752 76 LYS H H 8.256 0.01 1 811 752 76 LYS HA H 4.261 0.01 1 812 752 76 LYS HB2 H 1.845 0.01 2 813 752 76 LYS HB3 H 1.785 0.01 2 814 752 76 LYS HG2 H 1.473 0.01 2 815 752 76 LYS HG3 H 1.414 0.01 2 816 752 76 LYS HD2 H 1.673 0.01 1 817 752 76 LYS HD3 H 1.673 0.01 1 818 752 76 LYS HE2 H 2.968 0.01 1 819 752 76 LYS HE3 H 2.968 0.01 1 820 752 76 LYS C C 176.574 0.15 1 821 752 76 LYS CA C 56.798 0.15 1 822 752 76 LYS CB C 32.951 0.15 1 823 752 76 LYS CG C 24.923 0.15 1 824 752 76 LYS CD C 29.189 0.15 1 825 752 76 LYS CE C 42.220 0.15 1 826 752 76 LYS N N 123.922 0.06 1 827 753 77 ARG H H 8.299 0.01 1 828 753 77 ARG HA H 4.314 0.01 1 829 753 77 ARG HB2 H 1.814 0.01 2 830 753 77 ARG HB3 H 1.748 0.01 2 831 753 77 ARG HG2 H 1.639 0.01 2 832 753 77 ARG HG3 H 1.572 0.01 2 833 753 77 ARG HD2 H 3.182 0.01 1 834 753 77 ARG HD3 H 3.182 0.01 1 835 753 77 ARG C C 176.508 0.15 1 836 753 77 ARG CA C 56.406 0.15 1 837 753 77 ARG CB C 30.846 0.15 1 838 753 77 ARG CG C 27.252 0.15 1 839 753 77 ARG CD C 43.440 0.15 1 840 753 77 ARG N N 122.358 0.06 1 841 754 78 ILE H H 8.215 0.01 1 842 754 78 ILE HA H 4.112 0.01 1 843 754 78 ILE HB H 1.863 0.01 1 844 754 78 ILE HG12 H 1.501 0.01 1 845 754 78 ILE HG13 H 1.192 0.01 1 846 754 78 ILE HG2 H 0.873 0.01 1 847 754 78 ILE HD1 H 0.839 0.01 1 848 754 78 ILE C C 176.290 0.15 1 849 754 78 ILE CA C 61.409 0.15 1 850 754 78 ILE CB C 38.678 0.15 1 851 754 78 ILE CG1 C 27.555 0.15 1 852 754 78 ILE CG2 C 17.630 0.15 1 853 754 78 ILE CD1 C 12.954 0.15 1 854 754 78 ILE N N 122.679 0.06 1 855 755 79 ARG H H 8.417 0.01 1 856 755 79 ARG HA H 4.329 0.01 1 857 755 79 ARG HB2 H 1.815 0.01 2 858 755 79 ARG HB3 H 1.766 0.01 2 859 755 79 ARG HG2 H 1.626 0.01 2 860 755 79 ARG HG3 H 1.580 0.01 2 861 755 79 ARG HD2 H 3.180 0.01 1 862 755 79 ARG HD3 H 3.180 0.01 1 863 755 79 ARG C C 176.171 0.15 1 864 755 79 ARG CA C 56.222 0.15 1 865 755 79 ARG CB C 30.842 0.15 1 866 755 79 ARG CG C 27.290 0.15 1 867 755 79 ARG CD C 43.391 0.15 1 868 755 79 ARG N N 125.176 0.06 1 869 756 80 MET H H 8.404 0.01 1 870 756 80 MET HA H 4.429 0.01 1 871 756 80 MET HB2 H 2.084 0.01 2 872 756 80 MET HB3 H 2.003 0.01 2 873 756 80 MET HG2 H 2.626 0.01 2 874 756 80 MET HG3 H 2.550 0.01 2 875 756 80 MET HE H 2.097 0.01 1 876 756 80 MET C C 175.754 0.15 1 877 756 80 MET CA C 55.338 0.15 1 878 756 80 MET CB C 33.079 0.15 1 879 756 80 MET CG C 32.000 0.15 1 880 756 80 MET CE C 16.968 0.15 1 881 756 80 MET N N 122.225 0.06 1 882 757 81 ALA H H 8.313 0.01 1 883 757 81 ALA HA H 4.346 0.01 1 884 757 81 ALA HB H 1.398 0.01 1 885 757 81 ALA C C 177.389 0.15 1 886 757 81 ALA CA C 52.443 0.15 1 887 757 81 ALA CB C 19.358 0.15 1 888 757 81 ALA N N 125.584 0.06 1 889 758 82 ILE H H 8.170 0.01 1 890 758 82 ILE HA H 4.183 0.01 1 891 758 82 ILE HB H 1.888 0.01 1 892 758 82 ILE HG12 H 1.468 0.01 1 893 758 82 ILE HG13 H 1.171 0.01 1 894 758 82 ILE HG2 H 0.898 0.01 1 895 758 82 ILE HD1 H 0.839 0.01 1 896 758 82 ILE C C 175.303 0.15 1 897 758 82 ILE CA C 61.236 0.15 1 898 758 82 ILE CB C 38.938 0.15 1 899 758 82 ILE CG1 C 27.052 0.15 1 900 758 82 ILE CG2 C 17.600 0.15 1 901 758 82 ILE CD1 C 13.110 0.15 1 902 758 82 ILE N N 119.935 0.06 1 903 759 83 ASN H H 8.038 0.01 1 904 759 83 ASN HA H 4.465 0.01 1 905 759 83 ASN HB2 H 2.739 0.01 2 906 759 83 ASN HB3 H 2.681 0.01 2 907 759 83 ASN HD21 H 7.570 0.01 2 908 759 83 ASN HD22 H 6.845 0.01 2 909 759 83 ASN C C 179.478 0.15 1 910 759 83 ASN CA C 54.765 0.15 1 911 759 83 ASN CB C 40.495 0.15 1 912 759 83 ASN CG C 178.220 0.15 1 913 759 83 ASN N N 127.510 0.06 1 914 759 83 ASN ND2 N 113.178 0.06 1 stop_ save_ save_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details 'Chem shift list for DPDE-trans molecule (major form, 75%)' loop_ _Experiment_label 1H15N_HSQC HNCA HN(CO)CA HN(CA)CO HNCACB CBCA(CO)NH H(CCO)NH (H)C(CO)NH H(C)CH-TOCSY (H)CCH-TOCSY 1H13C_HSQC methylselective-1H13C_HSQC 13C_NOESY_HSQC 15N_NOESY_HSQC HNHA 2D-1H1H-NOESY HNCO stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name DPDE-cis _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 1 677 1 GLY HA2 H 3.695 0.01 2 2 677 1 GLY HA3 H 3.562 0.01 2 3 677 1 GLY CA C 43.378 0.15 1 4 678 2 ASP HB2 H 2.623 0.01 2 5 678 2 ASP HB3 H 2.483 0.01 2 6 678 2 ASP CA C 52.616 0.15 1 7 678 2 ASP CB C 42.681 0.15 1 8 679 3 PRO HB2 H 2.318 0.01 2 9 679 3 PRO HB3 H 2.083 0.01 2 10 679 3 PRO HG2 H 1.936 0.01 2 11 679 3 PRO HG3 H 1.845 0.01 2 12 679 3 PRO HD2 H 3.561 0.01 2 13 679 3 PRO HD3 H 3.467 0.01 2 14 679 3 PRO C C 176.188 0.15 1 15 679 3 PRO CA C 63.096 0.15 1 16 679 3 PRO CB C 34.526 0.15 1 17 679 3 PRO CG C 24.702 0.15 1 18 679 3 PRO CD C 50.213 0.15 1 19 680 4 ASP H H 8.774 0.01 1 20 680 4 ASP HA H 4.731 0.01 1 21 680 4 ASP HB2 H 2.696 0.01 2 22 680 4 ASP HB3 H 2.596 0.01 2 23 680 4 ASP C C 176.017 0.15 1 24 680 4 ASP CA C 54.461 0.15 1 25 680 4 ASP CB C 41.361 0.15 1 26 680 4 ASP N N 121.088 0.06 1 27 681 5 GLU H H 8.753 0.01 1 28 681 5 GLU HA H 4.291 0.01 1 29 681 5 GLU HB2 H 2.106 0.01 2 30 681 5 GLU HB3 H 1.954 0.01 2 31 681 5 GLU HG2 H 2.284 0.01 1 32 681 5 GLU HG3 H 2.284 0.01 1 33 681 5 GLU C C 176.818 0.15 1 34 681 5 GLU CA C 56.833 0.15 1 35 681 5 GLU CB C 30.220 0.15 1 36 681 5 GLU CG C 36.183 0.15 1 37 681 5 GLU N N 122.396 0.06 1 38 682 6 SER H H 8.454 0.01 1 39 682 6 SER HA H 4.481 0.01 1 40 682 6 SER HB2 H 3.932 0.01 2 41 682 6 SER HB3 H 3.853 0.01 2 42 682 6 SER C C 175.256 0.15 1 43 682 6 SER CA C 59.016 0.15 1 44 682 6 SER CB C 63.810 0.15 1 45 682 6 SER N N 116.713 0.06 1 46 683 7 THR H H 8.206 0.01 1 47 683 7 THR HA H 4.410 0.01 1 48 683 7 THR HB H 4.325 0.01 1 49 683 7 THR HG2 H 1.225 0.01 1 50 683 7 THR C C 174.999 0.15 1 51 683 7 THR CA C 62.191 0.15 1 52 683 7 THR CB C 69.594 0.15 1 53 683 7 THR CG2 C 21.618 0.15 1 54 683 7 THR N N 115.459 0.06 1 55 684 8 SER H H 8.348 0.01 1 56 684 8 SER HA H 4.437 0.01 1 57 684 8 SER HB2 H 3.902 0.01 1 58 684 8 SER HB3 H 3.902 0.01 1 59 684 8 SER C C 175.231 0.15 1 60 684 8 SER CA C 58.891 0.15 1 61 684 8 SER CB C 63.839 0.15 1 62 684 8 SER N N 117.984 0.06 1 63 685 9 GLY H H 8.478 0.01 1 64 685 9 GLY HA2 H 4.012 0.01 1 65 685 9 GLY HA3 H 4.012 0.01 1 66 685 9 GLY C C 174.716 0.15 1 67 685 9 GLY CA C 45.685 0.15 1 68 685 9 GLY N N 111.026 0.06 1 69 686 10 VAL H H 8.118 0.01 1 70 686 10 VAL HA H 4.077 0.01 1 71 686 10 VAL HB H 2.113 0.01 1 72 686 10 VAL HG1 H 0.964 0.01 2 73 686 10 VAL HG2 H 0.953 0.01 2 74 686 10 VAL C C 176.711 0.15 1 75 686 10 VAL CA C 63.312 0.15 1 76 686 10 VAL CB C 32.677 0.15 1 77 686 10 VAL CG1 C 20.918 0.15 1 78 686 10 VAL CG2 C 21.212 0.15 1 79 686 10 VAL N N 119.913 0.06 1 80 687 11 GLU H H 8.601 0.01 1 81 687 11 GLU HA H 4.174 0.01 1 82 687 11 GLU HB2 H 2.023 0.01 1 83 687 11 GLU HB3 H 2.023 0.01 1 84 687 11 GLU HG2 H 2.322 0.01 2 85 687 11 GLU HG3 H 2.254 0.01 2 86 687 11 GLU C C 177.075 0.15 1 87 687 11 GLU CA C 57.969 0.15 1 88 687 11 GLU CB C 29.946 0.15 1 89 687 11 GLU CG C 36.651 0.15 1 90 687 11 GLU N N 123.154 0.06 1 91 688 12 SER H H 8.381 0.01 1 92 688 12 SER HA H 4.307 0.01 1 93 688 12 SER HB2 H 3.924 0.01 2 94 688 12 SER HB3 H 3.855 0.01 2 95 688 12 SER C C 175.690 0.15 1 96 688 12 SER CA C 59.439 0.15 1 97 688 12 SER CB C 63.467 0.15 1 98 688 12 SER N N 115.659 0.06 1 99 689 13 ALA H H 8.320 0.01 1 100 689 13 ALA HA H 4.231 0.01 1 101 689 13 ALA HB H 1.474 0.01 1 102 689 13 ALA C C 179.340 0.15 1 103 689 13 ALA CA C 54.181 0.15 1 104 689 13 ALA CB C 18.717 0.15 1 105 689 13 ALA N N 126.320 0.06 1 106 690 14 VAL H H 7.982 0.01 1 107 690 14 VAL HA H 3.937 0.01 1 108 690 14 VAL HB H 2.078 0.01 1 109 690 14 VAL HG1 H 1.004 0.01 2 110 690 14 VAL HG2 H 0.931 0.01 2 111 690 14 VAL C C 177.472 0.15 1 112 690 14 VAL CA C 64.559 0.15 1 113 690 14 VAL CB C 32.429 0.15 1 114 690 14 VAL CG1 C 21.605 0.15 1 115 690 14 VAL CG2 C 21.288 0.15 1 116 690 14 VAL N N 117.763 0.06 1 117 691 15 LEU H H 8.039 0.01 1 118 691 15 LEU HA H 4.404 0.01 1 119 691 15 LEU HB2 H 1.714 0.01 2 120 691 15 LEU HB3 H 1.608 0.01 2 121 691 15 LEU HG H 1.545 0.01 1 122 691 15 LEU HD1 H 0.733 0.01 2 123 691 15 LEU HD2 H 0.544 0.01 2 124 691 15 LEU C C 176.978 0.15 1 125 691 15 LEU CA C 54.984 0.15 1 126 691 15 LEU CB C 41.720 0.15 1 127 691 15 LEU CG C 27.023 0.15 1 128 691 15 LEU CD1 C 25.446 0.15 1 129 691 15 LEU CD2 C 23.216 0.15 1 130 691 15 LEU N N 120.198 0.06 1 131 692 16 ARG H H 7.795 0.01 1 132 692 16 ARG HA H 4.249 0.01 1 133 692 16 ARG HB2 H 1.922 0.01 1 134 692 16 ARG HB3 H 1.922 0.01 1 135 692 16 ARG HG2 H 1.836 0.01 2 136 692 16 ARG HG3 H 1.699 0.01 2 137 692 16 ARG HD2 H 3.260 0.01 1 138 692 16 ARG HD3 H 3.260 0.01 1 139 692 16 ARG C C 178.009 0.15 1 140 692 16 ARG CA C 58.684 0.15 1 141 692 16 ARG CB C 29.953 0.15 1 142 692 16 ARG CG C 27.470 0.15 1 143 692 16 ARG CD C 43.488 0.15 1 144 692 16 ARG N N 121.039 0.06 1 145 693 17 GLY HA2 H 3.938 0.01 2 146 693 17 GLY HA3 H 3.879 0.01 2 147 693 17 GLY C C 173.327 0.15 1 148 693 17 GLY CA C 45.189 0.15 1 149 694 18 PHE H H 8.198 0.01 1 150 694 18 PHE HA H 4.949 0.01 1 151 694 18 PHE HB2 H 2.947 0.01 2 152 694 18 PHE HB3 H 2.679 0.01 2 153 694 18 PHE HD1 H 6.948 0.01 1 154 694 18 PHE HD2 H 6.948 0.01 1 155 694 18 PHE HE1 H 7.215 0.01 1 156 694 18 PHE HE2 H 7.215 0.01 1 157 694 18 PHE HZ H 7.250 0.01 1 158 694 18 PHE C C 173.802 0.15 1 159 694 18 PHE CA C 57.510 0.15 1 160 694 18 PHE CB C 42.048 0.15 1 161 694 18 PHE CD1 C 131.639 0.15 1 162 694 18 PHE CD2 C 131.639 0.15 1 163 694 18 PHE N N 119.135 0.06 1 164 695 19 LEU H H 9.155 0.01 1 165 695 19 LEU HA H 4.686 0.01 1 166 695 19 LEU HB2 H 1.538 0.01 2 167 695 19 LEU HB3 H 1.447 0.01 2 168 695 19 LEU HG H 1.433 0.01 1 169 695 19 LEU HD1 H 0.925 0.01 2 170 695 19 LEU HD2 H 0.866 0.01 2 171 695 19 LEU C C 176.188 0.15 1 172 695 19 LEU CA C 53.512 0.15 1 173 695 19 LEU CB C 44.675 0.15 1 174 695 19 LEU CG C 27.296 0.15 1 175 695 19 LEU CD1 C 25.060 0.15 1 176 695 19 LEU CD2 C 24.677 0.15 1 177 695 19 LEU N N 121.967 0.06 1 178 696 20 ILE H H 8.900 0.01 1 179 696 20 ILE HA H 4.328 0.01 1 180 696 20 ILE HB H 1.914 0.01 1 181 696 20 ILE HG12 H 1.660 0.01 1 182 696 20 ILE HG13 H 1.023 0.01 1 183 696 20 ILE HG2 H 0.872 0.01 1 184 696 20 ILE HD1 H 0.822 0.01 1 185 696 20 ILE C C 176.755 0.15 1 186 696 20 ILE CA C 61.955 0.15 1 187 696 20 ILE CB C 37.134 0.15 1 188 696 20 ILE CG1 C 27.987 0.15 1 189 696 20 ILE CG2 C 17.467 0.15 1 190 696 20 ILE CD1 C 12.993 0.15 1 191 696 20 ILE N N 124.104 0.06 1 192 697 21 LEU H H 9.458 0.01 1 193 697 21 LEU HA H 4.369 0.01 1 194 697 21 LEU HB2 H 1.514 0.01 2 195 697 21 LEU HB3 H 1.377 0.01 2 196 697 21 LEU HG H 1.535 0.01 1 197 697 21 LEU HD1 H 0.732 0.01 2 198 697 21 LEU HD2 H 0.773 0.01 2 199 697 21 LEU C C 177.554 0.15 1 200 697 21 LEU CA C 55.424 0.15 1 201 697 21 LEU CB C 42.581 0.15 1 202 697 21 LEU CG C 27.070 0.15 1 203 697 21 LEU CD1 C 25.804 0.15 1 204 697 21 LEU CD2 C 22.797 0.15 1 205 697 21 LEU N N 129.126 0.06 1 206 698 22 GLY H H 7.411 0.01 1 207 698 22 GLY HA2 H 4.460 0.01 2 208 698 22 GLY HA3 H 3.905 0.01 2 209 698 22 GLY C C 172.077 0.15 1 210 698 22 GLY CA C 44.984 0.15 1 211 698 22 GLY N N 105.222 0.06 1 212 699 23 LYS H H 8.278 0.01 1 213 699 23 LYS HA H 4.404 0.01 1 214 699 23 LYS HB2 H 2.060 0.01 2 215 699 23 LYS HB3 H 1.858 0.01 2 216 699 23 LYS HG2 H 1.585 0.01 1 217 699 23 LYS HG3 H 1.585 0.01 1 218 699 23 LYS HD2 H 1.725 0.01 1 219 699 23 LYS HD3 H 1.725 0.01 1 220 699 23 LYS HE2 H 3.076 0.01 1 221 699 23 LYS HE3 H 3.076 0.01 1 222 699 23 LYS C C 174.056 0.15 1 223 699 23 LYS CA C 56.108 0.15 1 224 699 23 LYS CB C 32.454 0.15 1 225 699 23 LYS CG C 24.760 0.15 1 226 699 23 LYS CD C 29.008 0.15 1 227 699 23 LYS CE C 42.058 0.15 1 228 699 23 LYS N N 120.181 0.06 1 229 700 24 GLU H H 7.477 0.01 1 230 700 24 GLU HA H 3.889 0.01 1 231 700 24 GLU HB2 H 1.731 0.01 2 232 700 24 GLU HB3 H 1.634 0.01 2 233 700 24 GLU HG2 H 1.841 0.01 2 234 700 24 GLU HG3 H 1.766 0.01 2 235 700 24 GLU C C 175.644 0.15 1 236 700 24 GLU CA C 56.735 0.15 1 237 700 24 GLU CB C 30.856 0.15 1 238 700 24 GLU CG C 35.501 0.15 1 239 700 24 GLU N N 117.979 0.06 1 240 701 25 ASP H H 8.635 0.01 1 241 701 25 ASP HA H 5.073 0.01 1 242 701 25 ASP HB2 H 3.231 0.01 2 243 701 25 ASP HB3 H 2.638 0.01 2 244 701 25 ASP C C 178.382 0.15 1 245 701 25 ASP CA C 52.436 0.15 1 246 701 25 ASP CB C 43.517 0.15 1 247 701 25 ASP N N 124.520 0.06 1 248 702 26 ARG H H 9.430 0.01 1 249 702 26 ARG HA H 4.249 0.01 1 250 702 26 ARG HB2 H 1.927 0.01 2 251 702 26 ARG HB3 H 1.817 0.01 2 252 702 26 ARG HG2 H 1.666 0.01 2 253 702 26 ARG HG3 H 1.597 0.01 2 254 702 26 ARG HD2 H 3.178 0.01 1 255 702 26 ARG HD3 H 3.178 0.01 1 256 702 26 ARG C C 177.780 0.15 1 257 702 26 ARG CA C 58.684 0.15 1 258 702 26 ARG CB C 29.593 0.15 1 259 702 26 ARG CG C 27.297 0.15 1 260 702 26 ARG CD C 43.219 0.15 1 261 702 26 ARG N N 127.590 0.06 1 262 703 27 ARG H H 8.506 0.01 1 263 703 27 ARG HA H 3.961 0.01 1 264 703 27 ARG HB2 H 1.443 0.01 2 265 703 27 ARG HB3 H 1.274 0.01 2 266 703 27 ARG HG2 H 1.436 0.01 2 267 703 27 ARG HG3 H 1.367 0.01 2 268 703 27 ARG HD2 H 3.123 0.01 2 269 703 27 ARG HD3 H 2.981 0.01 2 270 703 27 ARG C C 177.750 0.15 1 271 703 27 ARG CA C 58.758 0.15 1 272 703 27 ARG CB C 29.681 0.15 1 273 703 27 ARG CG C 26.635 0.15 1 274 703 27 ARG CD C 43.541 0.15 1 275 703 27 ARG N N 121.236 0.06 1 276 704 28 TYR H H 7.792 0.01 1 277 704 28 TYR HA H 4.559 0.01 1 278 704 28 TYR HB2 H 3.315 0.01 2 279 704 28 TYR HB3 H 2.553 0.01 2 280 704 28 TYR HD1 H 7.136 0.01 1 281 704 28 TYR HD2 H 7.136 0.01 1 282 704 28 TYR HE1 H 6.757 0.01 1 283 704 28 TYR HE2 H 6.757 0.01 1 284 704 28 TYR C C 176.267 0.15 1 285 704 28 TYR CA C 58.380 0.15 1 286 704 28 TYR CB C 37.346 0.15 1 287 704 28 TYR CD1 C 133.563 0.15 1 288 704 28 TYR CD2 C 133.563 0.15 1 289 704 28 TYR CE1 C 118.063 0.15 1 290 704 28 TYR CE2 C 118.063 0.15 1 291 704 28 TYR N N 114.288 0.06 1 292 705 29 GLY H H 7.388 0.01 1 293 705 29 GLY HA2 H 4.475 0.01 2 294 705 29 GLY HA3 H 3.955 0.01 2 295 705 29 GLY C C 171.500 0.15 1 296 705 29 GLY CA C 45.477 0.15 1 297 705 29 GLY N N 107.706 0.06 1 298 706 30 PRO HA H 4.404 0.01 1 299 706 30 PRO HB2 H 2.335 0.01 2 300 706 30 PRO HB3 H 1.832 0.01 2 301 706 30 PRO HG2 H 2.036 0.01 2 302 706 30 PRO HG3 H 1.969 0.01 2 303 706 30 PRO HD2 H 3.701 0.01 2 304 706 30 PRO HD3 H 3.638 0.01 2 305 706 30 PRO C C 176.422 0.15 1 306 706 30 PRO CA C 62.712 0.15 1 307 706 30 PRO CB C 32.460 0.15 1 308 706 30 PRO CG C 27.343 0.15 1 309 706 30 PRO CD C 49.980 0.15 1 310 707 31 ALA H H 8.640 0.01 1 311 707 31 ALA HA H 3.952 0.01 1 312 707 31 ALA HB H 1.196 0.01 1 313 707 31 ALA C C 177.483 0.15 1 314 707 31 ALA CA C 52.485 0.15 1 315 707 31 ALA CB C 19.294 0.15 1 316 707 31 ALA N N 123.641 0.06 1 317 708 32 LEU H H 8.964 0.01 1 318 708 32 LEU HA H 4.499 0.01 1 319 708 32 LEU HB2 H 1.704 0.01 2 320 708 32 LEU HB3 H 1.589 0.01 2 321 708 32 LEU HG H 1.980 0.01 1 322 708 32 LEU HD1 H 0.812 0.01 2 323 708 32 LEU HD2 H 0.832 0.01 2 324 708 32 LEU C C 176.925 0.15 1 325 708 32 LEU CA C 53.690 0.15 1 326 708 32 LEU CB C 43.795 0.15 1 327 708 32 LEU CG C 27.048 0.15 1 328 708 32 LEU CD1 C 25.930 0.15 1 329 708 32 LEU CD2 C 22.609 0.15 1 330 708 32 LEU N N 124.931 0.06 1 331 709 33 SER H H 8.589 0.01 1 332 709 33 SER HA H 4.796 0.01 1 333 709 33 SER HB2 H 4.179 0.01 2 334 709 33 SER HB3 H 3.941 0.01 2 335 709 33 SER C C 176.503 0.15 1 336 709 33 SER CA C 57.216 0.15 1 337 709 33 SER CB C 65.250 0.15 1 338 709 33 SER N N 114.628 0.06 1 339 710 34 ILE H H 8.786 0.01 1 340 710 34 ILE HA H 3.575 0.01 1 341 710 34 ILE HB H 1.842 0.01 1 342 710 34 ILE HG12 H 1.559 0.01 1 343 710 34 ILE HG13 H 1.159 0.01 1 344 710 34 ILE HG2 H 0.860 0.01 1 345 710 34 ILE HD1 H 0.841 0.01 1 346 710 34 ILE C C 178.089 0.15 1 347 710 34 ILE CA C 64.126 0.15 1 348 710 34 ILE CB C 37.849 0.15 1 349 710 34 ILE CG1 C 28.745 0.15 1 350 710 34 ILE CG2 C 17.678 0.15 1 351 710 34 ILE CD1 C 13.510 0.15 1 352 710 34 ILE N N 121.501 0.06 1 353 711 35 ASN H H 8.272 0.01 1 354 711 35 ASN HA H 4.503 0.01 1 355 711 35 ASN HB2 H 2.801 0.01 2 356 711 35 ASN HB3 H 2.763 0.01 2 357 711 35 ASN HD21 H 7.710 0.01 2 358 711 35 ASN HD22 H 7.033 0.01 2 359 711 35 ASN C C 177.054 0.15 1 360 711 35 ASN CA C 55.437 0.15 1 361 711 35 ASN CB C 38.148 0.15 1 362 711 35 ASN CG C 176.590 0.15 1 363 711 35 ASN N N 116.996 0.06 1 364 711 35 ASN ND2 N 113.626 0.06 1 365 712 36 GLU H H 7.766 0.01 1 366 712 36 GLU HA H 4.286 0.01 1 367 712 36 GLU HB2 H 2.289 0.01 1 368 712 36 GLU HB3 H 2.289 0.01 1 369 712 36 GLU HG2 H 2.269 0.01 1 370 712 36 GLU HG3 H 2.269 0.01 1 371 712 36 GLU C C 177.858 0.15 1 372 712 36 GLU CA C 57.262 0.15 1 373 712 36 GLU CB C 30.975 0.15 1 374 712 36 GLU CG C 37.700 0.15 1 375 712 36 GLU N N 118.618 0.06 1 376 713 37 LEU H H 7.601 0.01 1 377 713 37 LEU HA H 3.980 0.01 1 378 713 37 LEU HB2 H 1.625 0.01 2 379 713 37 LEU HB3 H 1.507 0.01 2 380 713 37 LEU HG H 1.618 0.01 1 381 713 37 LEU HD1 H 0.241 0.01 2 382 713 37 LEU HD2 H 0.299 0.01 2 383 713 37 LEU C C 178.910 0.15 1 384 713 37 LEU CA C 56.857 0.15 1 385 713 37 LEU CB C 41.036 0.15 1 386 713 37 LEU CG C 26.105 0.15 1 387 713 37 LEU CD1 C 25.172 0.15 1 388 713 37 LEU CD2 C 22.687 0.15 1 389 713 37 LEU N N 119.308 0.06 1 390 714 38 SER H H 7.773 0.01 1 391 714 38 SER HA H 4.286 0.01 1 392 714 38 SER HB2 H 3.975 0.01 1 393 714 38 SER HB3 H 3.975 0.01 1 394 714 38 SER C C 174.981 0.15 1 395 714 38 SER CA C 61.126 0.15 1 396 714 38 SER CB C 62.854 0.15 1 397 714 38 SER N N 112.864 0.06 1 398 715 39 ASN H H 7.660 0.01 1 399 715 39 ASN HA H 4.766 0.01 1 400 715 39 ASN HB2 H 2.984 0.01 2 401 715 39 ASN HB3 H 2.788 0.01 2 402 715 39 ASN HD21 H 7.689 0.01 2 403 715 39 ASN HD22 H 7.084 0.01 2 404 715 39 ASN C C 175.639 0.15 1 405 715 39 ASN CA C 53.375 0.15 1 406 715 39 ASN CB C 39.128 0.15 1 407 715 39 ASN CG C 177.060 0.15 1 408 715 39 ASN N N 117.096 0.06 1 409 715 39 ASN ND2 N 113.959 0.06 1 410 716 40 LEU H H 7.387 0.01 1 411 716 40 LEU HA H 4.240 0.01 1 412 716 40 LEU HB2 H 1.745 0.01 1 413 716 40 LEU HB3 H 1.745 0.01 1 414 716 40 LEU HG H 1.846 0.01 1 415 716 40 LEU HD1 H 0.902 0.01 2 416 716 40 LEU HD2 H 0.837 0.01 2 417 716 40 LEU C C 176.561 0.15 1 418 716 40 LEU CA C 55.770 0.15 1 419 716 40 LEU CB C 43.070 0.15 1 420 716 40 LEU CG C 27.661 0.15 1 421 716 40 LEU CD1 C 25.431 0.15 1 422 716 40 LEU CD2 C 24.237 0.15 1 423 716 40 LEU N N 121.348 0.06 1 424 717 41 ALA H H 9.013 0.01 1 425 717 41 ALA HA H 4.468 0.01 1 426 717 41 ALA HB H 1.446 0.01 1 427 717 41 ALA C C 177.973 0.15 1 428 717 41 ALA CA C 50.874 0.15 1 429 717 41 ALA CB C 20.051 0.15 1 430 717 41 ALA N N 126.924 0.06 1 431 718 42 LYS H H 8.555 0.01 1 432 718 42 LYS HA H 3.619 0.01 1 433 718 42 LYS HB2 H 1.782 0.01 2 434 718 42 LYS HB3 H 1.710 0.01 2 435 718 42 LYS HG2 H 1.557 0.01 2 436 718 42 LYS HG3 H 1.410 0.01 2 437 718 42 LYS HD2 H 1.712 0.01 1 438 718 42 LYS HD3 H 1.712 0.01 1 439 718 42 LYS HE2 H 2.980 0.01 1 440 718 42 LYS HE3 H 2.980 0.01 1 441 718 42 LYS C C 177.880 0.15 1 442 718 42 LYS CA C 59.031 0.15 1 443 718 42 LYS CB C 32.395 0.15 1 444 718 42 LYS CG C 25.270 0.15 1 445 718 42 LYS CD C 29.601 0.15 1 446 718 42 LYS CE C 42.096 0.15 1 447 718 42 LYS N N 120.279 0.06 1 448 719 43 GLY H H 8.486 0.01 1 449 719 43 GLY HA2 H 4.208 0.01 2 450 719 43 GLY HA3 H 3.700 0.01 2 451 719 43 GLY C C 172.971 0.15 1 452 719 43 GLY CA C 45.626 0.15 1 453 719 43 GLY N N 113.023 0.06 1 454 720 44 GLU H H 7.877 0.01 1 455 720 44 GLU HA H 4.348 0.01 1 456 720 44 GLU HB2 H 2.172 0.01 2 457 720 44 GLU HB3 H 2.085 0.01 2 458 720 44 GLU HG2 H 2.430 0.01 2 459 720 44 GLU HG3 H 2.242 0.01 2 460 720 44 GLU C C 175.125 0.15 1 461 720 44 GLU CA C 56.653 0.15 1 462 720 44 GLU CB C 31.296 0.15 1 463 720 44 GLU CG C 37.217 0.15 1 464 720 44 GLU N N 121.135 0.06 1 465 721 45 LYS H H 8.166 0.01 1 466 721 45 LYS HA H 5.415 0.01 1 467 721 45 LYS HB2 H 1.067 0.01 2 468 721 45 LYS HB3 H 1.003 0.01 2 469 721 45 LYS HG2 H 1.334 0.01 2 470 721 45 LYS HG3 H 0.958 0.01 2 471 721 45 LYS HD2 H 1.219 0.01 2 472 721 45 LYS HD3 H 1.155 0.01 2 473 721 45 LYS HE2 H 2.795 0.01 2 474 721 45 LYS HE3 H 2.760 0.01 2 475 721 45 LYS C C 175.830 0.15 1 476 721 45 LYS CA C 54.736 0.15 1 477 721 45 LYS CB C 35.430 0.15 1 478 721 45 LYS CG C 25.849 0.15 1 479 721 45 LYS CD C 29.967 0.15 1 480 721 45 LYS CE C 42.341 0.15 1 481 721 45 LYS N N 121.418 0.06 1 482 722 46 ALA H H 8.551 0.01 1 483 722 46 ALA HA H 4.414 0.01 1 484 722 46 ALA HB H 1.326 0.01 1 485 722 46 ALA C C 175.137 0.15 1 486 722 46 ALA CA C 51.703 0.15 1 487 722 46 ALA CB C 23.796 0.15 1 488 722 46 ALA N N 120.067 0.06 1 489 723 47 ASN H H 9.112 0.01 1 490 723 47 ASN HA H 5.622 0.01 1 491 723 47 ASN HB2 H 2.221 0.01 2 492 723 47 ASN HB3 H 2.015 0.01 2 493 723 47 ASN HD21 H 7.803 0.01 2 494 723 47 ASN HD22 H 7.232 0.01 2 495 723 47 ASN C C 174.931 0.15 1 496 723 47 ASN CA C 52.802 0.15 1 497 723 47 ASN CB C 40.675 0.15 1 498 723 47 ASN CG C 174.300 0.15 1 499 723 47 ASN N N 119.540 0.06 1 500 723 47 ASN ND2 N 115.595 0.06 1 501 724 48 VAL H H 9.647 0.01 1 502 724 48 VAL HA H 4.886 0.01 1 503 724 48 VAL HB H 1.630 0.01 1 504 724 48 VAL HG1 H 0.673 0.01 2 505 724 48 VAL HG2 H 0.644 0.01 2 506 724 48 VAL C C 172.724 0.15 1 507 724 48 VAL CA C 59.579 0.15 1 508 724 48 VAL CB C 35.724 0.15 1 509 724 48 VAL CG1 C 20.867 0.15 1 510 724 48 VAL CG2 C 22.440 0.15 1 511 724 48 VAL N N 121.149 0.06 1 512 725 49 LEU H H 8.201 0.01 1 513 725 49 LEU HA H 4.681 0.01 1 514 725 49 LEU HB2 H 1.684 0.01 2 515 725 49 LEU HB3 H 1.290 0.01 2 516 725 49 LEU HG H 1.342 0.01 1 517 725 49 LEU HD1 H 0.780 0.01 2 518 725 49 LEU HD2 H 0.779 0.01 2 519 725 49 LEU C C 175.736 0.15 1 520 725 49 LEU CA C 54.423 0.15 1 521 725 49 LEU CB C 42.663 0.15 1 522 725 49 LEU CG C 27.301 0.15 1 523 725 49 LEU CD1 C 25.452 0.15 1 524 725 49 LEU CD2 C 25.016 0.15 1 525 725 49 LEU N N 129.056 0.06 1 526 726 50 ILE H H 8.609 0.01 1 527 726 50 ILE HA H 4.475 0.01 1 528 726 50 ILE HB H 1.920 0.01 1 529 726 50 ILE HG12 H 1.337 0.01 1 530 726 50 ILE HG13 H 1.037 0.01 1 531 726 50 ILE HG2 H 0.792 0.01 1 532 726 50 ILE HD1 H 0.726 0.01 1 533 726 50 ILE C C 176.176 0.15 1 534 726 50 ILE CA C 60.536 0.15 1 535 726 50 ILE CB C 39.839 0.15 1 536 726 50 ILE CG1 C 26.893 0.15 1 537 726 50 ILE CG2 C 18.261 0.15 1 538 726 50 ILE CD1 C 13.851 0.15 1 539 726 50 ILE N N 123.184 0.06 1 540 727 51 GLY H H 8.410 0.01 1 541 727 51 GLY HA2 H 4.054 0.01 2 542 727 51 GLY HA3 H 3.891 0.01 2 543 727 51 GLY C C 173.971 0.15 1 544 727 51 GLY CA C 45.430 0.15 1 545 727 51 GLY N N 110.153 0.06 1 546 728 52 GLN H H 8.844 0.01 1 547 728 52 GLN HA H 4.183 0.01 1 548 728 52 GLN HB2 H 2.141 0.01 2 549 728 52 GLN HB3 H 2.056 0.01 2 550 728 52 GLN HG2 H 2.354 0.01 1 551 728 52 GLN HG3 H 2.354 0.01 1 552 728 52 GLN HE21 H 7.633 0.01 2 553 728 52 GLN HE22 H 6.900 0.01 2 554 728 52 GLN C C 176.826 0.15 1 555 728 52 GLN CA C 56.714 0.15 1 556 728 52 GLN CB C 27.815 0.15 1 557 728 52 GLN CG C 33.875 0.15 1 558 728 52 GLN CD C 180.500 0.15 1 559 728 52 GLN N N 121.039 0.06 1 560 728 52 GLN NE2 N 112.944 0.06 1 561 729 53 GLY H H 8.493 0.01 1 562 729 53 GLY HA2 H 4.089 0.01 2 563 729 53 GLY HA3 H 3.716 0.01 2 564 729 53 GLY C C 173.570 0.15 1 565 729 53 GLY CA C 45.884 0.15 1 566 729 53 GLY N N 110.161 0.06 1 567 730 54 ASP H H 7.877 0.01 1 568 730 54 ASP HA H 4.803 0.01 1 569 730 54 ASP HB2 H 2.571 0.01 2 570 730 54 ASP HB3 H 2.359 0.01 2 571 730 54 ASP C C 173.563 0.15 1 572 730 54 ASP CA C 53.911 0.15 1 573 730 54 ASP CB C 41.894 0.15 1 574 730 54 ASP N N 121.816 0.06 1 575 731 55 VAL H H 8.290 0.01 1 576 731 55 VAL HA H 5.003 0.01 1 577 731 55 VAL HB H 1.852 0.01 1 578 731 55 VAL HG1 H 0.710 0.01 2 579 731 55 VAL HG2 H 0.834 0.01 2 580 731 55 VAL C C 176.189 0.15 1 581 731 55 VAL CA C 61.021 0.15 1 582 731 55 VAL CB C 33.757 0.15 1 583 731 55 VAL CG1 C 23.196 0.15 1 584 731 55 VAL CG2 C 21.955 0.15 1 585 731 55 VAL N N 123.045 0.06 1 586 732 56 VAL H H 8.623 0.01 1 587 732 56 VAL HA H 4.829 0.01 1 588 732 56 VAL HB H 2.248 0.01 1 589 732 56 VAL HG1 H 0.809 0.01 2 590 732 56 VAL HG2 H 0.709 0.01 2 591 732 56 VAL C C 172.946 0.15 1 592 732 56 VAL CA C 58.597 0.15 1 593 732 56 VAL CB C 35.215 0.15 1 594 732 56 VAL CG1 C 22.413 0.15 1 595 732 56 VAL CG2 C 18.586 0.15 1 596 732 56 VAL N N 119.848 0.06 1 597 733 57 LEU H H 8.267 0.01 1 598 733 57 LEU HA H 4.835 0.01 1 599 733 57 LEU HB2 H 1.407 0.01 2 600 733 57 LEU HB3 H 1.361 0.01 2 601 733 57 LEU HG H 0.790 0.01 1 602 733 57 LEU HD1 H 0.569 0.01 2 603 733 57 LEU HD2 H 0.569 0.01 2 604 733 57 LEU C C 176.447 0.15 1 605 733 57 LEU CA C 54.289 0.15 1 606 733 57 LEU CB C 43.416 0.15 1 607 733 57 LEU CG C 27.186 0.15 1 608 733 57 LEU CD1 C 23.779 0.15 1 609 733 57 LEU CD2 C 23.779 0.15 1 610 733 57 LEU N N 124.302 0.06 1 611 734 58 VAL H H 9.233 0.01 1 612 734 58 VAL HA H 5.626 0.01 1 613 734 58 VAL HB H 2.145 0.01 1 614 734 58 VAL HG1 H 0.761 0.01 2 615 734 58 VAL HG2 H 0.602 0.01 2 616 734 58 VAL C C 174.229 0.15 1 617 734 58 VAL CA C 58.200 0.15 1 618 734 58 VAL CB C 36.529 0.15 1 619 734 58 VAL CG1 C 22.470 0.15 1 620 734 58 VAL CG2 C 19.038 0.15 1 621 734 58 VAL N N 119.408 0.06 1 622 735 59 MET H H 8.569 0.01 1 623 735 59 MET HA H 5.160 0.01 1 624 735 59 MET HB2 H 1.878 0.01 1 625 735 59 MET HB3 H 1.878 0.01 1 626 735 59 MET HG2 H 2.291 0.01 2 627 735 59 MET HG3 H 2.164 0.01 2 628 735 59 MET HE H 2.050 0.01 1 629 735 59 MET C C 175.478 0.15 1 630 735 59 MET CA C 53.890 0.15 1 631 735 59 MET CB C 38.290 0.15 1 632 735 59 MET CG C 30.320 0.15 1 633 735 59 MET CE C 17.160 0.15 1 634 735 59 MET N N 115.458 0.06 1 635 736 60 LYS H H 8.958 0.01 1 636 736 60 LYS HA H 3.670 0.01 1 637 736 60 LYS HB2 H 1.966 0.01 2 638 736 60 LYS HB3 H 1.409 0.01 2 639 736 60 LYS HG2 H 1.190 0.01 2 640 736 60 LYS HG3 H 0.784 0.01 2 641 736 60 LYS HD2 H 1.367 0.01 2 642 736 60 LYS HD3 H 1.289 0.01 2 643 736 60 LYS HE2 H 2.861 0.01 1 644 736 60 LYS HE3 H 2.861 0.01 1 645 736 60 LYS C C 176.557 0.15 1 646 736 60 LYS CA C 57.500 0.15 1 647 736 60 LYS CB C 32.287 0.15 1 648 736 60 LYS CG C 25.545 0.15 1 649 736 60 LYS CD C 29.297 0.15 1 650 736 60 LYS CE C 42.564 0.15 1 651 736 60 LYS N N 127.418 0.06 1 652 737 61 ARG H H 7.942 0.01 1 653 737 61 ARG HA H 4.045 0.01 1 654 737 61 ARG HB2 H 1.728 0.01 2 655 737 61 ARG HB3 H 1.427 0.01 2 656 737 61 ARG HG2 H 1.534 0.01 2 657 737 61 ARG HG3 H 1.362 0.01 2 658 737 61 ARG HD2 H 3.122 0.01 2 659 737 61 ARG HD3 H 3.008 0.01 2 660 737 61 ARG C C 176.179 0.15 1 661 737 61 ARG CA C 57.399 0.15 1 662 737 61 ARG CB C 31.224 0.15 1 663 737 61 ARG CG C 28.707 0.15 1 664 737 61 ARG CD C 43.587 0.15 1 665 737 61 ARG N N 126.489 0.06 1 666 738 62 LYS H H 8.586 0.01 1 667 738 62 LYS HA H 4.151 0.01 1 668 738 62 LYS HB2 H 1.830 0.01 2 669 738 62 LYS HB3 H 1.728 0.01 2 670 738 62 LYS HG2 H 1.435 0.01 2 671 738 62 LYS HG3 H 1.348 0.01 2 672 738 62 LYS HD2 H 1.646 0.01 1 673 738 62 LYS HD3 H 1.646 0.01 1 674 738 62 LYS HE2 H 2.956 0.01 1 675 738 62 LYS HE3 H 2.956 0.01 1 676 738 62 LYS C C 176.200 0.15 1 677 738 62 LYS CA C 56.989 0.15 1 678 738 62 LYS CB C 33.540 0.15 1 679 738 62 LYS CG C 25.437 0.15 1 680 738 62 LYS CD C 29.514 0.15 1 681 738 62 LYS CE C 42.088 0.15 1 682 738 62 LYS N N 122.001 0.06 1 683 739 63 ARG H H 8.200 0.01 1 684 739 63 ARG HA H 4.317 0.01 1 685 739 63 ARG HB2 H 1.816 0.01 2 686 739 63 ARG HB3 H 1.753 0.01 2 687 739 63 ARG HG2 H 1.596 0.01 1 688 739 63 ARG HG3 H 1.596 0.01 1 689 739 63 ARG HD2 H 3.162 0.01 1 690 739 63 ARG HD3 H 3.162 0.01 1 691 739 63 ARG C C 175.130 0.15 1 692 739 63 ARG CA C 55.900 0.15 1 693 739 63 ARG CB C 31.309 0.15 1 694 739 63 ARG CG C 27.065 0.15 1 695 739 63 ARG CD C 43.455 0.15 1 696 739 63 ARG N N 121.310 0.06 1 697 740 64 ASP H H 8.136 0.01 1 698 740 64 ASP HA H 4.276 0.01 1 699 740 64 ASP C C 180.961 0.15 1 700 740 64 ASP CA C 56.993 0.15 1 701 740 64 ASP N N 128.063 0.06 1 702 741 65 SER HA H 4.435 0.01 1 703 741 65 SER HB2 H 3.945 0.01 1 704 741 65 SER HB3 H 3.945 0.01 1 705 741 65 SER C C 174.740 0.15 1 706 741 65 SER CA C 58.597 0.15 1 707 741 65 SER CB C 63.777 0.15 1 708 742 66 SER H H 8.550 0.01 1 709 742 66 SER HA H 4.406 0.01 1 710 742 66 SER HB2 H 3.859 0.01 1 711 742 66 SER HB3 H 3.859 0.01 1 712 742 66 SER C C 174.480 0.15 1 713 742 66 SER CA C 58.955 0.15 1 714 742 66 SER CB C 63.932 0.15 1 715 742 66 SER N N 118.440 0.06 1 716 743 67 ILE H H 8.045 0.01 1 717 743 67 ILE HA H 4.175 0.01 1 718 743 67 ILE HB H 1.884 0.01 1 719 743 67 ILE HG12 H 1.450 0.01 1 720 743 67 ILE HG13 H 1.170 0.01 1 721 743 67 ILE HG2 H 0.872 0.01 1 722 743 67 ILE HD1 H 0.839 0.01 1 723 743 67 ILE C C 176.401 0.15 1 724 743 67 ILE CA C 61.444 0.15 1 725 743 67 ILE CB C 38.800 0.15 1 726 743 67 ILE CG1 C 27.366 0.15 1 727 743 67 ILE CG2 C 17.576 0.15 1 728 743 67 ILE CD1 C 12.954 0.15 1 729 743 67 ILE N N 122.128 0.06 1 730 744 68 LEU H H 8.333 0.01 1 731 744 68 LEU HA H 4.449 0.01 1 732 744 68 LEU HB2 H 1.681 0.01 2 733 744 68 LEU HB3 H 1.590 0.01 2 734 744 68 LEU HG H 1.638 0.01 1 735 744 68 LEU HD1 H 0.925 0.01 2 736 744 68 LEU HD2 H 0.860 0.01 2 737 744 68 LEU C C 177.765 0.15 1 738 744 68 LEU CA C 55.338 0.15 1 739 744 68 LEU CB C 42.263 0.15 1 740 744 68 LEU CG C 27.039 0.15 1 741 744 68 LEU CD1 C 25.060 0.15 1 742 744 68 LEU CD2 C 23.379 0.15 1 743 744 68 LEU N N 125.944 0.06 1 744 745 69 THR H H 8.137 0.01 1 745 745 69 THR HA H 4.301 0.01 1 746 745 69 THR HB H 4.278 0.01 1 747 745 69 THR HG2 H 1.199 0.01 1 748 745 69 THR C C 174.646 0.15 1 749 745 69 THR CA C 61.979 0.15 1 750 745 69 THR CB C 69.914 0.15 1 751 745 69 THR CG2 C 21.619 0.15 1 752 745 69 THR N N 114.474 0.06 1 753 746 70 ASP H H 8.434 0.01 1 754 746 70 ASP HA H 4.629 0.01 1 755 746 70 ASP HB2 H 2.732 0.01 2 756 746 70 ASP HB3 H 2.697 0.01 2 757 746 70 ASP C C 176.804 0.15 1 758 746 70 ASP CA C 54.788 0.15 1 759 746 70 ASP CB C 41.104 0.15 1 760 746 70 ASP N N 122.781 0.06 1 761 747 71 SER H H 8.363 0.01 1 762 747 71 SER HA H 4.393 0.01 1 763 747 71 SER HB2 H 3.945 0.01 2 764 747 71 SER HB3 H 3.883 0.01 2 765 747 71 SER C C 175.292 0.15 1 766 747 71 SER CA C 59.228 0.15 1 767 747 71 SER CB C 63.537 0.15 1 768 747 71 SER N N 116.322 0.06 1 769 748 72 GLN H H 8.446 0.01 1 770 748 72 GLN HA H 4.365 0.01 1 771 748 72 GLN HB2 H 2.171 0.01 2 772 748 72 GLN HB3 H 2.093 0.01 2 773 748 72 GLN HG2 H 2.417 0.01 2 774 748 72 GLN HG3 H 2.386 0.01 2 775 748 72 GLN HE21 H 7.646 0.01 2 776 748 72 GLN HE22 H 6.900 0.01 2 777 748 72 GLN C C 176.773 0.15 1 778 748 72 GLN CA C 56.552 0.15 1 779 748 72 GLN CB C 29.295 0.15 1 780 748 72 GLN CG C 34.092 0.15 1 781 748 72 GLN CD C 180.630 0.15 1 782 748 72 GLN N N 121.917 0.06 1 783 748 72 GLN NE2 N 112.886 0.06 1 784 749 73 THR H H 8.131 0.01 1 785 749 73 THR HA H 4.234 0.01 1 786 749 73 THR HB H 4.244 0.01 1 787 749 73 THR HG2 H 1.225 0.01 1 788 749 73 THR C C 174.795 0.15 1 789 749 73 THR CA C 62.727 0.15 1 790 749 73 THR CB C 69.617 0.15 1 791 749 73 THR CG2 C 21.731 0.15 1 792 749 73 THR N N 114.835 0.06 1 793 750 74 ALA H H 8.301 0.01 1 794 750 74 ALA HA H 4.330 0.01 1 795 750 74 ALA HB H 1.427 0.01 1 796 750 74 ALA C C 178.300 0.15 1 797 750 74 ALA CA C 53.251 0.15 1 798 750 74 ALA CB C 19.176 0.15 1 799 750 74 ALA N N 126.111 0.06 1 800 751 75 THR H H 8.097 0.01 1 801 751 75 THR HA H 4.238 0.01 1 802 751 75 THR HB H 4.202 0.01 1 803 751 75 THR HG2 H 1.225 0.01 1 804 751 75 THR C C 174.787 0.15 1 805 751 75 THR CA C 62.665 0.15 1 806 751 75 THR CB C 69.704 0.15 1 807 751 75 THR CG2 C 21.725 0.15 1 808 751 75 THR N N 113.611 0.06 1 809 752 76 LYS H H 8.256 0.01 1 810 752 76 LYS HA H 4.261 0.01 1 811 752 76 LYS HB2 H 1.845 0.01 2 812 752 76 LYS HB3 H 1.785 0.01 2 813 752 76 LYS HG2 H 1.473 0.01 2 814 752 76 LYS HG3 H 1.414 0.01 2 815 752 76 LYS HD2 H 1.673 0.01 1 816 752 76 LYS HD3 H 1.673 0.01 1 817 752 76 LYS HE2 H 2.968 0.01 1 818 752 76 LYS HE3 H 2.968 0.01 1 819 752 76 LYS C C 176.574 0.15 1 820 752 76 LYS CA C 56.798 0.15 1 821 752 76 LYS CB C 32.951 0.15 1 822 752 76 LYS CG C 24.923 0.15 1 823 752 76 LYS CD C 29.189 0.15 1 824 752 76 LYS CE C 42.220 0.15 1 825 752 76 LYS N N 123.922 0.06 1 826 753 77 ARG H H 8.299 0.01 1 827 753 77 ARG HA H 4.314 0.01 1 828 753 77 ARG HB2 H 1.814 0.01 2 829 753 77 ARG HB3 H 1.748 0.01 2 830 753 77 ARG HG2 H 1.639 0.01 2 831 753 77 ARG HG3 H 1.572 0.01 2 832 753 77 ARG HD2 H 3.182 0.01 1 833 753 77 ARG HD3 H 3.182 0.01 1 834 753 77 ARG C C 176.508 0.15 1 835 753 77 ARG CA C 56.406 0.15 1 836 753 77 ARG CB C 30.846 0.15 1 837 753 77 ARG CG C 27.252 0.15 1 838 753 77 ARG CD C 43.440 0.15 1 839 753 77 ARG N N 122.358 0.06 1 840 754 78 ILE H H 8.215 0.01 1 841 754 78 ILE HA H 4.112 0.01 1 842 754 78 ILE HB H 1.863 0.01 1 843 754 78 ILE HG12 H 1.501 0.01 1 844 754 78 ILE HG13 H 1.192 0.01 1 845 754 78 ILE HG2 H 0.873 0.01 1 846 754 78 ILE HD1 H 0.839 0.01 1 847 754 78 ILE C C 176.290 0.15 1 848 754 78 ILE CA C 61.409 0.15 1 849 754 78 ILE CB C 38.678 0.15 1 850 754 78 ILE CG1 C 27.555 0.15 1 851 754 78 ILE CG2 C 17.630 0.15 1 852 754 78 ILE CD1 C 12.954 0.15 1 853 754 78 ILE N N 122.679 0.06 1 854 755 79 ARG H H 8.417 0.01 1 855 755 79 ARG HA H 4.329 0.01 1 856 755 79 ARG HB2 H 1.815 0.01 2 857 755 79 ARG HB3 H 1.766 0.01 2 858 755 79 ARG HG2 H 1.626 0.01 2 859 755 79 ARG HG3 H 1.580 0.01 2 860 755 79 ARG HD2 H 3.180 0.01 1 861 755 79 ARG HD3 H 3.180 0.01 1 862 755 79 ARG C C 176.171 0.15 1 863 755 79 ARG CA C 56.222 0.15 1 864 755 79 ARG CB C 30.842 0.15 1 865 755 79 ARG CG C 27.290 0.15 1 866 755 79 ARG CD C 43.391 0.15 1 867 755 79 ARG N N 125.176 0.06 1 868 756 80 MET H H 8.404 0.01 1 869 756 80 MET HA H 4.429 0.01 1 870 756 80 MET HB2 H 2.084 0.01 2 871 756 80 MET HB3 H 2.003 0.01 2 872 756 80 MET HG2 H 2.626 0.01 2 873 756 80 MET HG3 H 2.550 0.01 2 874 756 80 MET HE H 2.097 0.01 1 875 756 80 MET C C 175.754 0.15 1 876 756 80 MET CA C 55.338 0.15 1 877 756 80 MET CB C 33.079 0.15 1 878 756 80 MET CG C 32.000 0.15 1 879 756 80 MET CE C 16.968 0.15 1 880 756 80 MET N N 122.225 0.06 1 881 757 81 ALA H H 8.313 0.01 1 882 757 81 ALA HA H 4.346 0.01 1 883 757 81 ALA HB H 1.398 0.01 1 884 757 81 ALA C C 177.389 0.15 1 885 757 81 ALA CA C 52.443 0.15 1 886 757 81 ALA CB C 19.358 0.15 1 887 757 81 ALA N N 125.584 0.06 1 888 758 82 ILE H H 8.170 0.01 1 889 758 82 ILE HA H 4.183 0.01 1 890 758 82 ILE HB H 1.888 0.01 1 891 758 82 ILE HG12 H 1.468 0.01 1 892 758 82 ILE HG13 H 1.171 0.01 1 893 758 82 ILE HG2 H 0.898 0.01 1 894 758 82 ILE HD1 H 0.839 0.01 1 895 758 82 ILE C C 175.303 0.15 1 896 758 82 ILE CA C 61.236 0.15 1 897 758 82 ILE CB C 38.938 0.15 1 898 758 82 ILE CG1 C 27.052 0.15 1 899 758 82 ILE CG2 C 17.600 0.15 1 900 758 82 ILE CD1 C 13.110 0.15 1 901 758 82 ILE N N 119.935 0.06 1 902 759 83 ASN H H 8.038 0.01 1 903 759 83 ASN HA H 4.465 0.01 1 904 759 83 ASN HB2 H 2.739 0.01 2 905 759 83 ASN HB3 H 2.681 0.01 2 906 759 83 ASN HD21 H 7.570 0.01 2 907 759 83 ASN HD22 H 6.845 0.01 2 908 759 83 ASN C C 179.478 0.15 1 909 759 83 ASN CA C 54.765 0.15 1 910 759 83 ASN CB C 40.495 0.15 1 911 759 83 ASN CG C 178.220 0.15 1 912 759 83 ASN N N 127.510 0.06 1 913 759 83 ASN ND2 N 113.178 0.06 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_coupling_list_1 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label HNHA stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name DPDE-trans _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 4 ASP H 4 ASP HA 8.00 7.29 8.71 0.71 2 3JHNHA 5 GLU H 5 GLU HA 6.80 6.68 6.92 0.12 3 3JHNHA 6 SER H 6 SER HA 7.26 7.05 7.47 0.21 4 3JHNHA 7 THR H 7 THR HA 7.74 7.02 8.46 0.72 5 3JHNHA 8 SER H 8 SER HA 7.74 7.05 8.43 0.69 6 3JHNHA 10 VAL H 10 VAL HA 7.04 6.98 7.10 0.06 7 3JHNHA 12 SER H 12 SER HA 6.18 5.96 6.40 0.22 8 3JHNHA 14 VAL H 14 VAL HA 6.44 6.31 6.57 0.13 9 3JHNHA 15 LEU H 15 LEU HA 7.52 7.17 7.87 0.35 10 3JHNHA 16 ARG H 16 ARG HA 5.06 4.72 5.40 0.34 11 3JHNHA 18 PHE H 18 PHE HA 9.85 9.27 10.43 0.58 12 3JHNHA 19 LEU H 19 LEU HA 9.83 9.12 10.54 0.71 13 3JHNHA 20 ILE H 20 ILE HA 7.49 7.18 7.80 0.31 14 3JHNHA 21 LEU H 21 LEU HA 8.26 6.97 9.55 1.29 15 3JHNHA 23 LYS H 23 LYS HA 6.38 6.25 6.51 0.13 16 3JHNHA 25 ASP H 25 ASP HA 8.96 8.49 9.43 0.47 17 3JHNHA 27 ARG H 27 ARG HA 5.66 5.51 5.81 0.15 18 3JHNHA 28 TYR H 28 TYR HA 9.45 9.04 9.86 0.41 19 3JHNHA 31 ALA H 31 ALA HA 5.90 4.94 6.86 0.96 20 3JHNHA 32 LEU H 32 LEU HA 7.21 6.53 7.89 0.68 21 3JHNHA 33 SER H 33 SER HA 7.83 7.67 7.99 0.16 22 3JHNHA 34 ILE H 34 ILE HA 5.76 4.86 6.66 0.90 23 3JHNHA 36 GLU H 36 GLU HA 8.11 7.94 8.28 0.17 24 3JHNHA 37 LEU H 37 LEU HA 4.39 4.06 4.72 0.33 25 3JHNHA 39 ASN H 39 ASN HA 8.20 8.00 8.40 0.20 26 3JHNHA 40 LEU H 40 LEU HA 5.79 5.67 5.91 0.12 27 3JHNHA 41 ALA H 41 ALA HA 7.25 6.97 7.53 0.28 28 3JHNHA 44 GLU H 44 GLU HA 7.16 7.00 7.32 0.16 29 3JHNHA 45 LYS H 45 LYS HA 8.01 7.75 8.27 0.26 30 3JHNHA 47 ASN H 47 ASN HA 9.01 8.46 9.56 0.55 31 3JHNHA 48 VAL H 48 VAL HA 9.02 8.68 9.36 0.34 32 3JHNHA 49 LEU H 49 LEU HA 6.70 6.27 7.13 0.43 33 3JHNHA 52 GLN H 52 GLN HA 7.78 6.03 9.53 1.75 34 3JHNHA 54 ASP H 54 ASP HA 8.90 8.80 9.00 0.10 35 3JHNHA 55 VAL H 55 VAL HA 10.40 9.53 11.27 0.87 36 3JHNHA 56 VAL H 56 VAL HA 9.66 9.08 10.24 0.58 37 3JHNHA 57 LEU H 57 LEU HA 7.05 6.55 7.55 0.50 38 3JHNHA 58 VAL H 58 VAL HA 9.23 8.61 9.85 0.62 39 3JHNHA 59 MET H 59 MET HA 8.12 7.70 8.54 0.42 40 3JHNHA 60 LYS H 60 LYS HA 6.52 5.43 7.61 1.09 41 3JHNHA 62 LYS H 62 LYS HA 3.88 3.53 4.23 0.35 42 3JHNHA 67 ILE H 67 ILE HA 7.84 7.77 7.91 0.07 43 3JHNHA 68 LEU H 68 LEU HA 6.71 6.26 7.16 0.45 44 3JHNHA 69 THR H 69 THR HA 7.42 6.92 7.92 0.50 45 3JHNHA 70 ASP H 70 ASP HA 7.38 7.14 7.62 0.24 46 3JHNHA 72 GLN H 72 GLN HA 8.81 7.13 10.49 1.68 47 3JHNHA 73 THR H 73 THR HA 8.76 8.15 9.37 0.61 48 3JHNHA 75 THR H 75 THR HA 7.14 7.01 7.27 0.13 49 3JHNHA 76 LYS H 76 LYS HA 8.50 7.92 9.08 0.58 50 3JHNHA 77 ARG H 77 ARG HA 6.42 6.27 6.57 0.15 51 3JHNHA 78 ILE H 78 ILE HA 7.63 7.37 7.89 0.26 52 3JHNHA 79 ARG H 79 ARG HA 7.39 7.27 7.51 0.12 53 3JHNHA 80 MET H 80 MET HA 7.20 6.90 7.50 0.30 54 3JHNHA 81 ALA H 81 ALA HA 7.39 6.98 7.80 0.41 55 3JHNHA 82 ILE H 82 ILE HA 8.84 8.79 8.89 0.05 56 3JHNHA 83 ASN H 83 ASN HA 8.40 8.38 8.42 0.02 stop_ save_ save_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units s-1 _Mol_system_component_name DPDE-trans _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 4 ASP N 0.587 0.038 2 5 GLU N 0.566 0.015 3 6 SER N 0.593 0.026 4 7 THR N 0.639 0.047 5 8 SER N 0.618 0.042 6 9 GLY N 0.613 0.054 7 10 VAL N 0.651 0.013 8 12 SER N 0.651 0.027 9 14 VAL N 0.720 0.023 10 15 LEU N 0.690 0.029 11 16 ARG N 0.731 0.026 12 18 PHE N 0.767 0.025 13 19 LEU N 0.747 0.034 14 20 ILE N 0.809 0.034 15 21 LEU N 0.771 0.049 16 22 GLY N 0.789 0.020 17 23 LYS N 0.751 0.020 18 24 GLU N 0.829 0.025 19 25 ASP N 0.718 0.032 20 27 ARG N 0.697 0.019 21 28 TYR N 0.777 0.028 22 29 GLY N 0.763 0.018 23 31 ALA N 0.871 0.021 24 32 LEU N 0.745 0.037 25 33 SER N 0.729 0.022 26 34 ILE N 0.775 0.026 27 35 ASN N 0.742 0.021 28 36 GLU N 0.770 0.021 29 37 LEU N 0.733 0.020 30 38 SER N 0.779 0.032 31 39 ASN N 0.746 0.025 32 40 LEU N 0.755 0.017 33 41 ALA N 0.774 0.029 34 43 GLY N 0.729 0.040 35 44 GLU N 0.734 0.022 36 45 LYS N 0.784 0.029 37 47 ASN N 0.789 0.036 38 48 VAL N 0.753 0.029 39 49 LEU N 0.716 0.028 40 51 GLY N 0.692 0.027 41 52 GLN N 0.700 0.052 42 53 GLY N 0.723 0.032 43 54 ASP N 0.714 0.013 44 55 VAL N 0.736 0.019 45 56 VAL N 0.691 0.031 46 57 LEU N 0.704 0.030 47 58 VAL N 0.760 0.040 48 59 MET N 0.792 0.040 49 60 LYS N 0.713 0.036 50 61 ARG N 0.713 0.038 51 62 LYS N 0.708 0.053 52 64 ASP N 0.670 0.059 53 67 ILE N 0.591 0.011 54 68 LEU N 0.560 0.009 55 69 THR N 0.592 0.014 56 70 ASP N 0.592 0.025 57 71 SER N 0.653 0.070 58 72 GLN N 0.555 0.045 59 73 THR N 0.576 0.025 60 75 THR N 0.594 0.019 61 76 LYS N 0.573 0.021 62 77 ARG N 0.562 0.023 63 78 ILE N 0.546 0.010 64 79 ARG N 0.554 0.017 65 80 MET N 0.587 0.028 66 81 ALA N 0.645 0.015 67 82 ILE N 0.700 0.009 68 83 ASN N 0.770 0.006 stop_ save_ save_T1rho_list_1 _Saveframe_category T1rho_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _T1rho_coherence_type Nx _T1rho_value_units s-1 _Text_data_format . _Text_data . loop_ _T1rho_ID _Residue_seq_code _Residue_label _Atom_name _T1rho_value _T1rho_value_error 1 4 ASP N 0.057 0.004 2 5 GLU N 0.179 0.007 3 6 SER N 0.173 0.011 4 7 THR N 0.167 0.018 5 8 SER N 0.159 0.015 6 9 GLY N 0.151 0.020 7 10 VAL N 0.107 0.003 8 12 SER N 0.084 0.004 9 14 VAL N 0.081 0.003 10 15 LEU N 0.064 0.003 11 16 ARG N 0.066 0.003 12 18 PHE N 0.071 0.003 13 19 LEU N 0.080 0.005 14 20 ILE N 0.078 0.004 15 21 LEU N 0.079 0.006 16 22 GLY N 0.083 0.003 17 23 LYS N 0.085 0.003 18 24 GLU N 0.083 0.003 19 25 ASP N 0.081 0.004 20 27 ARG N 0.078 0.003 21 28 TYR N 0.079 0.004 22 29 GLY N 0.080 0.003 23 31 ALA N 0.079 0.002 24 32 LEU N 0.081 0.005 25 33 SER N 0.086 0.003 26 34 ILE N 0.075 0.003 27 35 ASN N 0.075 0.003 28 36 GLU N 0.085 0.003 29 37 LEU N 0.080 0.003 30 38 SER N 0.076 0.004 31 39 ASN N 0.078 0.003 32 40 LEU N 0.081 0.002 33 41 ALA N 0.076 0.003 34 42 LYS N 0.076 0.003 35 43 GLY N 0.078 0.005 36 44 GLU N 0.075 0.003 37 45 LYS N 0.084 0.004 38 46 ALA N 0.084 0.004 39 47 ASN N 0.081 0.005 40 48 VAL N 0.084 0.004 41 49 LEU N 0.083 0.004 42 51 GLY N 0.094 0.005 43 52 GLN N 0.110 0.011 44 53 GLY N 0.107 0.006 45 54 ASP N 0.094 0.002 46 55 VAL N 0.104 0.004 47 56 VAL N 0.075 0.004 48 57 LEU N 0.089 0.005 49 58 VAL N 0.073 0.005 50 59 MET N 0.074 0.005 51 60 LYS N 0.078 0.005 52 61 ARG N 0.077 0.005 53 62 LYS N 0.090 0.008 54 64 ASP N 0.343 0.072 55 67 ILE N 0.154 0.004 56 68 LEU N 0.163 0.004 57 69 THR N 0.178 0.006 58 70 ASP N 0.173 0.010 59 71 SER N 0.180 0.028 60 72 GLN N 0.189 0.031 61 73 THR N 0.183 0.012 62 75 THR N 0.199 0.010 63 76 LYS N 0.196 0.011 64 77 ARG N 0.184 0.011 65 78 ILE N 0.202 0.006 66 79 ARG N 0.176 0.008 67 80 MET N 0.208 0.016 68 81 ALA N 0.258 0.011 69 82 ILE N 0.307 0.008 70 83 ASN N 0.365 0.007 stop_ save_ save_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Nx _T2_value_units s-1 _Mol_system_component_name DPDE-trans _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 4 ASP N 0.057 0.004 . . 2 5 GLU N 0.180 0.003 . . 3 6 SER N 0.177 0.005 . . 4 7 THR N 0.163 0.010 . . 5 8 SER N 0.148 0.007 . . 6 9 GLY N 0.141 0.011 . . 7 10 VAL N 0.105 0.001 . . 8 12 SER N 0.085 0.003 . . 9 14 VAL N 0.078 0.002 . . 10 15 LEU N 0.068 0.003 . . 11 16 ARG N 0.066 0.002 . . 12 18 PHE N 0.069 0.002 . . 13 19 LEU N 0.077 0.003 . . 14 20 ILE N 0.081 0.004 . . 15 21 LEU N 0.080 0.006 . . 16 22 GLY N 0.085 0.002 . . 17 23 LYS N 0.085 0.002 . . 18 24 GLU N 0.080 0.002 . . 19 25 ASP N 0.083 0.003 . . 20 27 ARG N 0.078 0.002 . . 21 28 TYR N 0.079 0.002 . . 22 29 GLY N 0.078 0.002 . . 23 31 ALA N 0.079 0.002 . . 24 32 LEU N 0.080 0.005 . . 25 33 SER N 0.086 0.002 . . 26 34 ILE N 0.074 0.002 . . 27 35 ASN N 0.072 0.002 . . 28 36 GLU N 0.082 0.002 . . 29 37 LEU N 0.079 0.002 . . 30 38 SER N 0.077 0.003 . . 31 39 ASN N 0.076 0.002 . . 32 40 LEU N 0.081 0.002 . . 33 41 ALA N 0.078 0.003 . . 34 43 GLY N 0.080 0.004 . . 35 44 GLU N 0.073 0.002 . . 36 45 LYS N 0.087 0.003 . . 37 47 ASN N 0.076 0.003 . . 38 48 VAL N 0.080 0.003 . . 39 49 LEU N 0.084 0.004 . . 40 51 GLY N 0.094 0.003 . . 41 52 GLN N 0.102 0.007 . . 42 53 GLY N 0.104 0.004 . . 43 54 ASP N 0.094 0.001 . . 44 55 VAL N 0.121 0.003 . . 45 56 VAL N 0.075 0.003 . . 46 57 LEU N 0.102 0.005 . . 47 58 VAL N 0.071 0.004 . . 48 59 MET N 0.075 0.004 . . 49 60 LYS N 0.073 0.005 . . 50 61 ARG N 0.075 0.005 . . 51 62 LYS N 0.087 0.006 . . 52 64 ASP N 0.400 0.039 . . 53 67 ILE N 0.159 0.002 . . 54 68 LEU N 0.173 0.002 . . 55 69 THR N 0.182 0.003 . . 56 70 ASP N 0.183 0.006 . . 57 71 SER N 0.170 0.016 . . 58 72 GLN N 0.170 0.014 . . 59 73 THR N 0.188 0.007 . . 60 74 ALA N 0.164 0.006 . . 61 75 THR N 0.209 0.006 . . 62 76 LYS N 0.196 0.007 . . 63 77 ARG N 0.187 0.007 . . 64 78 ILE N 0.210 0.003 . . 65 79 ARG N 0.186 0.005 . . 66 80 MET N 0.206 0.008 . . 67 81 ALA N 0.268 0.006 . . 68 82 ILE N 0.335 0.004 . . 69 83 ASN N 0.383 0.003 . . stop_ save_ save_heteronucl_NOE_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $software_1 stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name DPDE-trans _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'Relative intensities' _NOE_reference_value 1.0 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 4 ASP 0.109 0.096 5 GLU 0.230 0.060 6 SER 0.240 0.089 7 THR 0.359 0.106 8 SER 0.314 0.079 9 GLY 0.303 0.093 10 VAL 0.524 0.045 12 SER 0.534 0.085 14 VAL 0.658 0.056 15 LEU 0.694 0.084 16 ARG 0.816 0.094 18 PHE 0.805 0.069 19 LEU 0.794 0.087 20 ILE 0.684 0.082 21 LEU 0.713 0.086 22 GLY 0.799 0.056 23 LYS 0.659 0.086 24 GLU 0.677 0.063 25 ASP 0.735 0.069 27 ARG 0.723 0.060 28 TYR 0.770 0.052 29 GLY 0.852 0.060 31 ALA 0.678 0.193 32 LEU 0.663 0.083 33 SER 0.717 0.061 34 ILE 0.675 0.113 35 ASN 0.660 0.056 36 GLU 0.712 0.068 37 LEU 0.699 0.066 38 SER 0.711 0.074 39 ASN 0.620 0.057 40 LEU 0.748 0.051 41 ALA 0.771 0.163 42 LYS 0.621 0.200 43 GLY 0.791 0.097 44 GLU 0.746 0.132 45 LYS 0.767 0.087 46 ALA 0.715 0.209 47 ASN 0.717 0.091 48 VAL 0.729 0.070 49 LEU 0.819 0.067 51 GLY 0.595 0.085 52 GLN 0.535 0.125 53 GLY 0.525 0.063 54 ASP 0.696 0.051 55 VAL 0.584 0.076 56 VAL 0.751 0.133 57 LEU 0.699 0.063 58 VAL 0.685 0.088 59 MET 0.772 0.075 60 LYS 0.661 0.150 61 ARG 0.700 0.092 62 LYS 0.737 0.095 67 ILE 0.370 0.042 68 LEU 0.301 0.034 69 THR 0.275 0.042 70 ASP 0.307 0.072 71 SER 0.279 0.135 72 GLN 0.259 0.119 73 THR 0.233 0.061 75 THR 0.220 0.056 76 LYS 0.345 0.059 77 ARG 0.446 0.210 78 ILE 0.199 0.086 79 ARG 0.217 0.065 80 MET 0.186 0.166 81 ALA 0.006 0.054 82 ILE -0.411 0.053 83 ASN -0.604 0.054 stop_ save_