data_7267 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, 15N Chemical Shift Assignments for HIV-1 unmyristoylated matrix protein bound to d-C8-PI(4,5)P2 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Saad Jamil S. . 2 Miller Jaime . . 3 Tai Janet . . 4 Kim Andrew . . 5 Ghanam Ruba H. . 6 Summers Michael F. . stop_ _BMRB_accession_number 7267 _BMRB_flat_file_name bmr7267.str _Entry_type new _Submission_date 2006-08-16 _Accession_date 2006-08-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 688 "13C chemical shifts" 453 "15N chemical shifts" 132 stop_ loop_ _Related_BMRB_accession_number _Relationship 7250 "Unbound protein" 7275 "protein bound to d-C4-PI(4,5)P2" stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Structural Basis for targeting HIV-1 Gag proteins to the plasma membrane for virus assembly ; _Citation_status published _Citation_type journal _PubMed_ID 16840558 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Saad Jamil S. . 2 Miller Jaime . . 3 Tai Janet . . 4 Kim Andrew . . 5 Ghanam Ruba H. . 6 Summers Michael F. . stop_ _Journal_abbreviation "Proc. Natl. Acad. Sci. U.S.A." _Journal_volume 103 _Journal_issue 30 _Page_first 11364 _Page_last 11369 _Year 2006 loop_ _Keyword NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "HIV-1 unmyristoylated Matrix" _Abbreviation_common "HIV-1 unmyristoylated Matrix" loop_ _Mol_system_component_name _Mol_label "HIV-1 unmyristoylated Matrix" $HIV-1_MA d-C8-PI(4,5)P2 $PIPO stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "all free" save_ ######################## # Monomeric polymers # ######################## save_HIV-1_MA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Matrix protein" _Mol_thiol_state "all free" ############################## # Polymer residue sequence # ############################## _Residue_count 131 _Mol_residue_sequence ; GARASVLSGGELDKWEKIRL RPGGKKQYKLKHIVWASREL ERFAVNPGLLETSEGCRQIL GQLQPSLQTGSEELRSLYNT IAVLYCVHQRIDVKDTKEAL DKIEEEQNKSKKKAQQAAAD TGNNSQVSQNY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 GLY 2 3 ALA 3 4 ARG 4 5 ALA 5 6 SER 6 7 VAL 7 8 LEU 8 9 SER 9 10 GLY 10 11 GLY 11 12 GLU 12 13 LEU 13 14 ASP 14 15 LYS 15 16 TRP 16 17 GLU 17 18 LYS 18 19 ILE 19 20 ARG 20 21 LEU 21 22 ARG 22 23 PRO 23 24 GLY 24 25 GLY 25 26 LYS 26 27 LYS 27 28 GLN 28 29 TYR 29 30 LYS 30 31 LEU 31 32 LYS 32 33 HIS 33 34 ILE 34 35 VAL 35 36 TRP 36 37 ALA 37 38 SER 38 39 ARG 39 40 GLU 40 41 LEU 41 42 GLU 42 43 ARG 43 44 PHE 44 45 ALA 45 46 VAL 46 47 ASN 47 48 PRO 48 49 GLY 49 50 LEU 50 51 LEU 51 52 GLU 52 53 THR 53 54 SER 54 55 GLU 55 56 GLY 56 57 CYS 57 58 ARG 58 59 GLN 59 60 ILE 60 61 LEU 61 62 GLY 62 63 GLN 63 64 LEU 64 65 GLN 65 66 PRO 66 67 SER 67 68 LEU 68 69 GLN 69 70 THR 70 71 GLY 71 72 SER 72 73 GLU 73 74 GLU 74 75 LEU 75 76 ARG 76 77 SER 77 78 LEU 78 79 TYR 79 80 ASN 80 81 THR 81 82 ILE 82 83 ALA 83 84 VAL 84 85 LEU 85 86 TYR 86 87 CYS 87 88 VAL 88 89 HIS 89 90 GLN 90 91 ARG 91 92 ILE 92 93 ASP 93 94 VAL 94 95 LYS 95 96 ASP 96 97 THR 97 98 LYS 98 99 GLU 99 100 ALA 100 101 LEU 101 102 ASP 102 103 LYS 103 104 ILE 104 105 GLU 105 106 GLU 106 107 GLU 107 108 GLN 108 109 ASN 109 110 LYS 110 111 SER 111 112 LYS 112 113 LYS 113 114 LYS 114 115 ALA 115 116 GLN 116 117 GLN 117 118 ALA 118 119 ALA 119 120 ALA 120 121 ASP 121 122 THR 122 123 GLY 123 124 ASN 124 125 ASN 125 126 SER 126 127 GLN 127 128 VAL 128 129 SER 129 130 GLN 130 131 ASN 131 132 TYR 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 BMRB 15114 Gag_polyprotein 100.00 131 99.24 99.24 1.25e-88 BMRB 15116 Gag_polyprotein 100.00 131 99.24 99.24 2.04e-88 BMRB 18715 MA 100.00 131 100.00 100.00 1.67e-89 BMRB 18716 MA 100.00 131 100.00 100.00 1.67e-89 BMRB 5316 Gag283 100.00 288 100.00 100.00 6.10e-88 BMRB 5960 MA 100.00 132 100.00 100.00 1.73e-89 BMRB 7250 HIV-1_MA 100.00 131 100.00 100.00 1.67e-89 BMRB 7275 HIV-1_MA 100.00 131 100.00 100.00 1.67e-89 BMRB 7309 HIV-1_myrMA 100.00 132 100.00 100.00 1.73e-89 PDB 1HIW "Trimeric Hiv-1 Matrix Protein" 100.00 133 100.00 100.00 1.35e-89 PDB 1L6N "Structure Of The N-Terminal 283-Residue Fragment Of The Hiv- 1 Gag Polyprotein" 100.00 289 100.00 100.00 5.90e-88 PDB 1UPH "Hiv-1 Myristoylated Matrix" 99.24 132 100.00 100.00 2.04e-88 PDB 2GOL "Xray Structure Of Gag278" 100.00 133 100.00 100.00 1.35e-89 PDB 2H3F "Solution Structure Of The Hiv-1 Ma Protein" 99.24 131 100.00 100.00 1.98e-88 PDB 2H3I "Solution Structure Of The Hiv-1 Myristoylated Matrix Protein" 98.47 131 100.00 100.00 1.40e-87 PDB 2H3Q "Solution Structure Of Hiv-1 Myrma Bound To Di-c4-phosphatidylinositol- (4,5)-bisphosphate" 98.47 131 100.00 100.00 1.40e-87 PDB 2H3V "Structure Of The Hiv-1 Matrix Protein Bound To Di-C8- Phosphatidylinositol-(4,5)-Bisphosphate" 99.24 131 100.00 100.00 1.98e-88 PDB 2H3Z "Structure Of The Hiv-1 Matrix Protein Bound To Di-c4- Phosphatidylinositol-(4,5)-bisphosphate" 99.24 131 100.00 100.00 1.98e-88 PDB 2HMX "Human Immunodeficiency Virus Type 1 Matrix Protein" 99.24 133 100.00 100.00 1.55e-88 PDB 2JMG "Solution Structure Of V7r Mutant Of Hiv-1 Myristoylated Matrix Protein" 98.47 131 99.22 99.22 1.76e-86 PDB 2LYA "Structure Of Hiv-1 Myr(-) Matrix Protein In Complex With 1,2- Dioctanoyl-sn-phosphatidylcholine" 100.00 137 100.00 100.00 1.55e-89 PDB 2LYB "Structure Of Hiv-1 Myr(-) Matrix Protein In Complex With 1,2- Dioctanoyl-sn-phosphatidyl-l-serine" 100.00 137 100.00 100.00 1.55e-89 PDB 2NV3 "Solution Structure Of L8a Mutant Of Hiv-1 Myristoylated Matrix Protein" 98.47 131 99.22 99.22 9.96e-87 PDB 4JMU "Crystal Structure Of Hiv Matrix Residues 1-111 In Complex With Inhibitor" 83.97 112 100.00 100.00 2.10e-73 DBJ BAF34641 "gag polyprotein [HIV-1 vector pNL-DT5R]" 100.00 498 100.00 100.00 7.06e-85 DBJ BAG48474 "gag protein [Human immunodeficiency virus 1]" 100.00 147 100.00 100.00 1.18e-89 EMBL CBI61180 "gag polyprotein [HIV-1 M:B 2003_KC005]" 100.00 497 99.24 99.24 1.44e-83 EMBL CBI61181 "gag polyprotein [HIV-1 M:B 2003_KC005]" 100.00 497 99.24 99.24 2.87e-84 EMBL CBI61182 "gag polyprotein [HIV-1 M:B 2003_KC005]" 100.00 497 99.24 100.00 2.01e-84 EMBL CBI61183 "gag polyprotein [HIV-1 M:B 2003_KC005]" 100.00 497 99.24 99.24 3.67e-84 EMBL CBI61184 "gag polyprotein [HIV-1 M:B 2003_KC005]" 100.00 497 100.00 100.00 5.32e-85 GB AAA44987 "gag polyprotein [Human immunodeficiency virus 1]" 100.00 500 100.00 100.00 7.19e-85 GB AAB00898 "p17 protein, partial [Human immunodeficiency virus 1]" 78.63 117 97.09 99.03 6.68e-64 GB AAB60571 "Gag polyprotein precursor [Human immunodeficiency virus 1]" 100.00 500 100.00 100.00 7.19e-85 GB AAC28445 "gag protein [Human immunodeficiency virus 1]" 100.00 500 97.71 98.47 7.42e-83 GB AAC29216 "Gag [Human immunodeficiency virus 1]" 63.36 83 98.80 100.00 1.99e-52 SP P12493 "RecName: Full=Gag polyprotein; AltName: Full=Pr55Gag; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: RecName: " 100.00 500 100.00 100.00 7.19e-85 SP P12497 "RecName: Full=Gag-Pol polyprotein; AltName: Full=Pr160Gag-Pol; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: " 100.00 1435 100.00 100.00 7.00e-80 stop_ save_ ############# # Ligands # ############# save_PIPO _Saveframe_category ligand _Mol_type non-polymer _Name_common "di-octyl-phosphatidylinositol-4,5-bisphosphate" _Abbreviation_common "d-C8-PI(4,5)P2" _Name_IUPAC . _BMRB_code PIPO _PDB_code ? _Mol_empirical_formula ? _Mol_charge 5- _Mol_paramagnetic no _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C ? 0 ? ? C2 C2 C ? 0 ? ? C3 C3 C ? 0 ? ? C4 C4 C ? 0 ? ? C5 C5 C ? 0 ? ? C6 C6 C ? 0 ? ? C7 C7 C ? 0 ? ? C8 C8 C ? 0 ? ? C9 C9 C ? 0 ? ? C10 C10 C ? 0 ? ? C11 C11 C ? 0 ? ? C12 C12 C ? 0 ? ? C13 C13 C ? 0 ? ? C14 C14 C ? 0 ? ? C15 C15 C ? 0 ? ? C16 C16 C ? 0 ? ? C17 C17 C ? 0 ? ? C18 C18 C ? 0 ? ? C19 C19 C ? 0 ? ? C20 C20 C ? 0 ? ? C21 C21 C ? 0 ? ? C22 C22 C ? 0 ? ? "C1'" "C1'" C ? 0 ? ? "C2'" "C2'" C ? 0 ? ? "C3'" "C3'" C ? 0 ? ? O7 O7 O ? 0 ? ? O15 O15 O ? 0 ? ? "O1'" "O1'" O ? 0 ? ? "O2'" "O2'" O ? 0 ? ? O1 O1 O ? 0 ? ? O2 O2 O ? 0 ? ? O3 O3 O ? 0 ? ? O4 O4 O ? 0 ? ? O5 O5 O ? 0 ? ? O6 O6 O ? 0 ? ? O41 O41 O ? -1 ? ? O42 O42 O ? -1 ? ? O43 O43 O ? 0 ? ? O51 O51 O ? -1 ? ? O52 O52 O ? -1 ? ? O53 O53 O ? 0 ? ? OP1 OP1 O ? 0 ? ? OP2 OP2 O ? 0 ? ? OP3 OP3 O ? 0 ? ? P1 P1 P ? 0 ? ? P4 P4 P ? 0 ? ? P5 P5 P ? 0 ? ? H1 H1 H ? 0 ? ? H2 H2 H ? 0 ? ? H3 H3 H ? 0 ? ? H4 H4 H ? 0 ? ? H5 H5 H ? 0 ? ? H6 H6 H ? 0 ? ? 1H8 1H8 H ? 0 ? ? 2H8 2H8 H ? 0 ? ? 1H9 1H9 H ? 0 ? ? 2H9 2H9 H ? 0 ? ? H01 H01 H ? 0 ? ? H02 H02 H ? 0 ? ? H11 H11 H ? 0 ? ? H12 H12 H ? 0 ? ? H21 H21 H ? 0 ? ? H22 H22 H ? 0 ? ? H31 H31 H ? 0 ? ? H32 H32 H ? 0 ? ? H41 H41 H ? 0 ? ? H42 H42 H ? 0 ? ? H43 H43 H ? 0 ? ? H61 H61 H ? 0 ? ? H62 H62 H ? 0 ? ? H71 H71 H ? 0 ? ? H72 H72 H ? 0 ? ? H83 H83 H ? 0 ? ? H84 H84 H ? 0 ? ? H93 H93 H ? 0 ? ? H94 H94 H ? 0 ? ? 1H20 1H20 H ? 0 ? ? 2H20 2H20 H ? 0 ? ? 1H21 1H21 H ? 0 ? ? 2H21 2H21 H ? 0 ? ? 1H22 1H22 H ? 0 ? ? 2H22 2H22 H ? 0 ? ? 3H22 3H22 H ? 0 ? ? "1H1'" "1H1'" H ? 0 ? ? "2H1'" "2H1'" H ? 0 ? ? "H2'" "H2'" H ? 0 ? ? "1H3'" "1H3'" H ? 0 ? ? "2H3'" "2H3'" H ? 0 ? ? 2HO 2HO H ? 0 ? ? 3HO 3HO H ? 0 ? ? 6HO 6HO H ? 0 ? ? C1 C1 C ? 0 ? ? C2 C2 C ? 0 ? ? C3 C3 C ? 0 ? ? C4 C4 C ? 0 ? ? C5 C5 C ? 0 ? ? C6 C6 C ? 0 ? ? C7 C7 C ? 0 ? ? C8 C8 C ? 0 ? ? C9 C9 C ? 0 ? ? C10 C10 C ? 0 ? ? C11 C11 C ? 0 ? ? C12 C12 C ? 0 ? ? C13 C13 C ? 0 ? ? C14 C14 C ? 0 ? ? C15 C15 C ? 0 ? ? C16 C16 C ? 0 ? ? C17 C17 C ? 0 ? ? C18 C18 C ? 0 ? ? C19 C19 C ? 0 ? ? C20 C20 C ? 0 ? ? C21 C21 C ? 0 ? ? C22 C22 C ? 0 ? ? "C1'" "C1'" C ? 0 ? ? "C2'" "C2'" C ? 0 ? ? "C3'" "C3'" C ? 0 ? ? O7 O7 O ? 0 ? ? O15 O15 O ? 0 ? ? "O1'" "O1'" O ? 0 ? ? "O2'" "O2'" O ? 0 ? ? O1 O1 O ? 0 ? ? O2 O2 O ? 0 ? ? O3 O3 O ? 0 ? ? O4 O4 O ? 0 ? ? O5 O5 O ? 0 ? ? O6 O6 O ? 0 ? ? O41 O41 O ? -1 ? ? O42 O42 O ? -1 ? ? O43 O43 O ? 0 ? ? O51 O51 O ? -1 ? ? O52 O52 O ? -1 ? ? O53 O53 O ? 0 ? ? OP1 OP1 O ? 0 ? ? OP2 OP2 O ? 0 ? ? OP3 OP3 O ? 0 ? ? P1 P1 P ? 0 ? ? P4 P4 P ? 0 ? ? P5 P5 P ? 0 ? ? H1 H1 H ? 0 ? ? H2 H2 H ? 0 ? ? H3 H3 H ? 0 ? ? H4 H4 H ? 0 ? ? H5 H5 H ? 0 ? ? H6 H6 H ? 0 ? ? 1H8 1H8 H ? 0 ? ? 2H8 2H8 H ? 0 ? ? 1H9 1H9 H ? 0 ? ? 2H9 2H9 H ? 0 ? ? H01 H01 H ? 0 ? ? H02 H02 H ? 0 ? ? H11 H11 H ? 0 ? ? H12 H12 H ? 0 ? ? H21 H21 H ? 0 ? ? H22 H22 H ? 0 ? ? H31 H31 H ? 0 ? ? H32 H32 H ? 0 ? ? H41 H41 H ? 0 ? ? H42 H42 H ? 0 ? ? H43 H43 H ? 0 ? ? H61 H61 H ? 0 ? ? H62 H62 H ? 0 ? ? H71 H71 H ? 0 ? ? H72 H72 H ? 0 ? ? H83 H83 H ? 0 ? ? H84 H84 H ? 0 ? ? H93 H93 H ? 0 ? ? H94 H94 H ? 0 ? ? 1H20 1H20 H ? 0 ? ? 2H20 2H20 H ? 0 ? ? 1H21 1H21 H ? 0 ? ? 2H21 2H21 H ? 0 ? ? 1H22 1H22 H ? 0 ? ? 2H22 2H22 H ? 0 ? ? 3H22 3H22 H ? 0 ? ? "1H1'" "1H1'" H ? 0 ? ? "2H1'" "2H1'" H ? 0 ? ? "H2'" "H2'" H ? 0 ? ? "1H3'" "1H3'" H ? 0 ? ? "2H3'" "2H3'" H ? 0 ? ? 2HO 2HO H ? 0 ? ? 3HO 3HO H ? 0 ? ? 6HO 6HO H ? 0 ? ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 C6 ? ? SING C2 C3 ? ? SING C3 C4 ? ? SING C4 C5 ? ? SING C5 C6 ? ? SING C1 H1 ? ? SING C1 O1 ? ? SING O1 P1 ? ? SING OP1 P1 ? ? SING OP2 P1 ? ? SING OP3 P1 ? ? SING OP1 "C3'" ? ? SING C2 H2 ? ? SING C2 O2 ? ? SING O2 2HO ? ? SING C3 H3 ? ? SING C3 O3 ? ? SING O3 3HO ? ? SING C4 H4 ? ? SING C4 O4 ? ? SING O4 P4 ? ? DOUB O41 P4 ? ? SING O42 P4 ? ? SING O43 P4 ? ? SING C5 H5 ? ? SING C5 O5 ? ? SING O5 P5 ? ? DOUB O51 P5 ? ? SING O52 P5 ? ? SING O53 P5 ? ? SING C6 H6 ? ? SING C6 O6 ? ? SING O6 6HO ? ? SING "C3'" "C2'" ? ? SING "C3'" "1H3'" ? ? SING "C3'" "2H3'" ? ? SING "C2'" "C1'" ? ? SING "C2'" "H2'" ? ? SING "C1'" "O1'" ? ? SING "C1'" "1H1'" ? ? SING "C1'" "2H1'" ? ? SING "O1'" C15 ? ? SING "C2'" "H2'" ? ? SING "C2'" "O2'" ? ? SING "O2'" C7 ? ? SING C7 O7 ? ? SING C7 C8 ? ? SING C8 C9 ? ? SING C8 1H8 ? ? SING C8 2H8 ? ? SING C9 C10 ? ? SING C9 1H9 ? ? SING C9 2H9 ? ? SING C10 C11 ? ? SING C10 H01 ? ? SING C10 H02 ? ? SING C11 C12 ? ? SING C11 H11 ? ? SING C11 H12 ? ? SING C12 C13 ? ? SING C12 H21 ? ? SING C12 H22 ? ? SING C13 C14 ? ? SING C13 H31 ? ? SING C13 H32 ? ? SING C14 H41 ? ? SING C14 H42 ? ? SING C14 H43 ? ? SING C15 O15 ? ? SING C15 C16 ? ? SING C16 H61 ? ? SING C16 H62 ? ? SING C16 C17 ? ? SING C17 H71 ? ? SING C17 H72 ? ? SING C17 C18 ? ? SING C18 H83 ? ? SING C18 H84 ? ? SING C18 C19 ? ? SING C19 H93 ? ? SING C19 H94 ? ? SING C19 C20 ? ? SING C20 1H20 ? ? SING C20 2H20 ? ? SING C20 C21 ? ? SING C21 1H21 ? ? SING C21 2H21 ? ? SING C21 C22 ? ? SING C22 1H22 ? ? SING C22 2H22 ? ? SING C22 3H22 ? ? SING C1 C2 ? ? SING C1 C6 ? ? SING C2 C3 ? ? SING C3 C4 ? ? SING C4 C5 ? ? SING C5 C6 ? ? SING C1 H1 ? ? SING C1 O1 ? ? SING O1 P1 ? ? SING OP1 P1 ? ? SING OP2 P1 ? ? SING OP3 P1 ? ? SING OP1 "C3'" ? ? SING C2 H2 ? ? SING C2 O2 ? ? SING O2 2HO ? ? SING C3 H3 ? ? SING C3 O3 ? ? SING O3 3HO ? ? SING C4 H4 ? ? SING C4 O4 ? ? SING O4 P4 ? ? DOUB O41 P4 ? ? SING O42 P4 ? ? SING O43 P4 ? ? SING C5 H5 ? ? SING C5 O5 ? ? SING O5 P5 ? ? DOUB O51 P5 ? ? SING O52 P5 ? ? SING O53 P5 ? ? SING C6 H6 ? ? SING C6 O6 ? ? SING O6 6HO ? ? SING "C3'" "C2'" ? ? SING "C3'" "1H3'" ? ? SING "C3'" "2H3'" ? ? SING "C2'" "C1'" ? ? SING "C2'" "H2'" ? ? SING "C1'" "O1'" ? ? SING "C1'" "1H1'" ? ? SING "C1'" "2H1'" ? ? SING "O1'" C15 ? ? SING "C2'" "H2'" ? ? SING "C2'" "O2'" ? ? SING "O2'" C7 ? ? SING C7 O7 ? ? SING C7 C8 ? ? SING C8 C9 ? ? SING C8 1H8 ? ? SING C8 2H8 ? ? SING C9 C10 ? ? SING C9 1H9 ? ? SING C9 2H9 ? ? SING C10 C11 ? ? SING C10 H01 ? ? SING C10 H02 ? ? SING C11 C12 ? ? SING C11 H11 ? ? SING C11 H12 ? ? SING C12 C13 ? ? SING C12 H21 ? ? SING C12 H22 ? ? SING C13 C14 ? ? SING C13 H31 ? ? SING C13 H32 ? ? SING C14 H41 ? ? SING C14 H42 ? ? SING C14 H43 ? ? SING C15 O15 ? ? SING C15 C16 ? ? SING C16 H61 ? ? SING C16 H62 ? ? SING C16 C17 ? ? SING C17 H71 ? ? SING C17 H72 ? ? SING C17 C18 ? ? SING C18 H83 ? ? SING C18 H84 ? ? SING C18 C19 ? ? SING C19 H93 ? ? SING C19 H94 ? ? SING C19 C20 ? ? SING C20 1H20 ? ? SING C20 2H20 ? ? SING C20 C21 ? ? SING C21 1H21 ? ? SING C21 2H21 ? ? SING C21 C22 ? ? SING C22 1H22 ? ? SING C22 2H22 ? ? SING C22 3H22 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HIV-1_MA HIV-1 11676 Viruses ? Lentivirus HIV-1 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 $HIV-1_MA "recombinant technology" "E. coli" ? ? ? ? stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details "15N and 15N,13C-labeled proteins were used" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HIV-1_MA 0.5 mM "[U-13C; U-15N]" $PIPO ? mM ? "sodium phosphate" 50 mM ? DTT 5 mM ? stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 save_ save_800MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H15N_HSQC 1H,1H-NOESY 3D 13C-edited NOESY 3D 15N-edited NOESY 4D 13C-,15N-edited NOESY 3D double-half-filtered NOESY ; save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name "1H15N HSQC" _Sample_label $sample_1 save_ save_1H,1H-NOESY _Saveframe_category NMR_applied_experiment _Experiment_name 1H,1H-NOESY _Sample_label $sample_1 save_ save_3D_13C-edited_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name "3D 13C-edited NOESY" _Sample_label $sample_1 save_ save_3D_15N-edited_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name "3D 15N-edited NOESY" _Sample_label $sample_1 save_ save_4D_13C-,15N-edited_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name "4D 13C-,15N-edited NOESY" _Sample_label $sample_1 save_ save_3D_double-half-filtered_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name "3D double-half-filtered NOESY" _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 ? pH temperature 308 0.05 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference 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 H2O H 1 protons ppm 4.706 direct internal spherical ? parallel 1.0 DSS N 15 "methyl protons" ppm 0 indirect external ? ? ? 0.101329118 DSS C 13 "methyl protons" ppm 0 indirect external ? ? ? 0.251449530 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 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name "HIV-1 unmyristoylated Matrix" 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 2 1 GLY H H 8.594 0.02 1 2 2 1 GLY HA2 H 3.950 0.02 1 3 2 1 GLY CA C 45.102 0.05 1 4 2 1 GLY N N 110.802 0.05 1 5 3 2 ALA H H 8.160 0.02 1 6 3 2 ALA HA H 4.305 0.02 1 7 3 2 ALA HB H 1.515 0.02 1 8 3 2 ALA CA C 49.847 0.05 1 9 3 2 ALA CB C 14.561 0.05 1 10 3 2 ALA N N 123.802 0.05 1 11 4 3 ARG H H 8.204 0.02 1 12 4 3 ARG HA H 4.233 0.02 1 13 4 3 ARG HB2 H 1.765 0.02 2 14 4 3 ARG HG2 H 1.641 0.02 2 15 4 3 ARG HD2 H 3.164 0.02 1 16 4 3 ARG CA C 53.275 0.05 1 17 4 3 ARG CB C 28.271 0.05 1 18 4 3 ARG CG C 24.623 0.05 1 19 4 3 ARG CD C 40.737 0.05 1 20 4 3 ARG N N 119.857 0.05 1 21 5 4 ALA H H 8.241 0.02 1 22 5 4 ALA HA H 4.259 0.02 1 23 5 4 ALA HB H 1.305 0.02 1 24 5 4 ALA CA C 49.681 0.05 1 25 5 4 ALA CB C 16.982 0.05 1 26 5 4 ALA N N 125.145 0.05 1 27 6 5 SER H H 8.110 0.02 1 28 6 5 SER HA H 4.456 0.02 1 29 6 5 SER HB2 H 3.767 0.02 1 30 6 5 SER CA C 55.114 0.05 1 31 6 5 SER CB C 61.344 0.05 1 32 6 5 SER N N 114.420 0.05 1 33 7 6 VAL H H 8.105 0.02 1 34 7 6 VAL HA H 3.594 0.02 1 35 7 6 VAL HB H 1.805 0.02 1 36 7 6 VAL HG1 H 0.738 0.02 1 37 7 6 VAL HG2 H 0.738 0.02 1 38 7 6 VAL CA C 63.007 0.05 1 39 7 6 VAL CB C 29.669 0.05 1 40 7 6 VAL CG1 C 19.857 0.05 1 41 7 6 VAL CG2 C 19.601 0.05 1 42 7 6 VAL N N 121.331 0.05 1 43 8 7 LEU H H 7.346 0.02 1 44 8 7 LEU HA H 4.891 0.02 1 45 8 7 LEU HB2 H 1.437 0.02 2 46 8 7 LEU HG H 1.040 0.02 1 47 8 7 LEU HD1 H 0.144 0.02 1 48 8 7 LEU HD2 H 0.241 0.02 1 49 8 7 LEU CA C 49.893 0.05 1 50 8 7 LEU CB C 41.412 0.05 1 51 8 7 LEU CG C 23.419 0.05 1 52 8 7 LEU CD1 C 23.525 0.05 2 53 8 7 LEU CD2 C 20.507 0.05 2 54 8 7 LEU N N 115.397 0.05 1 55 9 8 SER H H 9.129 0.02 1 56 9 8 SER HA H 4.583 0.02 1 57 9 8 SER HB2 H 3.957 0.02 2 58 9 8 SER CA C 54.507 0.05 1 59 9 8 SER CB C 62.736 0.05 1 60 9 8 SER N N 118.093 0.05 1 61 10 9 GLY H H 8.939 0.02 1 62 10 9 GLY HA2 H 3.838 0.02 2 63 10 9 GLY HA3 H 3.974 0.02 1 64 10 9 GLY CA C 44.984 0.05 1 65 10 9 GLY N N 109.204 0.05 1 66 11 10 GLY H H 8.750 0.02 1 67 11 10 GLY HA2 H 3.910 0.02 2 68 11 10 GLY HA3 H 3.986 0.02 1 69 11 10 GLY CA C 43.971 0.05 1 70 11 10 GLY N N 110.908 0.05 1 71 12 11 GLU H H 7.735 0.02 1 72 12 11 GLU HA H 3.927 0.02 1 73 12 11 GLU HB2 H 2.253 0.02 2 74 12 11 GLU HB3 H 1.763 0.02 1 75 12 11 GLU HG2 H 2.106 0.02 2 76 12 11 GLU HG3 H 2.559 0.02 1 77 12 11 GLU CA C 56.406 0.05 1 78 12 11 GLU CB C 28.600 0.05 1 79 12 11 GLU CG C 34.633 0.05 1 80 12 11 GLU N N 120.165 0.05 1 81 13 12 LEU H H 8.310 0.02 1 82 13 12 LEU HA H 4.085 0.02 1 83 13 12 LEU HB2 H 1.367 0.02 2 84 13 12 LEU HG H 1.679 0.02 1 85 13 12 LEU HD1 H 0.937 0.02 2 86 13 12 LEU HD2 H 0.924 0.02 2 87 13 12 LEU CA C 55.372 0.05 1 88 13 12 LEU CB C 38.246 0.05 1 89 13 12 LEU CG C 24.531 0.05 1 90 13 12 LEU CD1 C 22.614 0.05 2 91 13 12 LEU CD2 C 21.420 0.05 2 92 13 12 LEU N N 121.134 0.05 1 93 14 13 ASP H H 7.554 0.02 1 94 14 13 ASP HA H 4.370 0.02 1 95 14 13 ASP HB2 H 2.690 0.02 2 96 14 13 ASP CA C 54.446 0.05 1 97 14 13 ASP CB C 38.396 0.05 1 98 14 13 ASP N N 116.335 0.05 1 99 15 14 LYS H H 7.103 0.02 1 100 15 14 LYS HA H 4.023 0.02 1 101 15 14 LYS HB2 H 2.105 0.02 2 102 15 14 LYS HB3 H 1.864 0.02 1 103 15 14 LYS HG2 H 1.587 0.02 2 104 15 14 LYS HD2 H 1.649 0.02 1 105 15 14 LYS HE2 H 2.937 0.02 1 106 15 14 LYS CA C 55.712 0.05 1 107 15 14 LYS CB C 29.669 0.05 1 108 15 14 LYS CG C 21.935 0.05 1 109 15 14 LYS CD C 26.256 0.05 1 110 15 14 LYS CE C 39.685 0.05 1 111 15 14 LYS N N 115.435 0.05 1 112 16 15 TRP H H 8.635 0.02 1 113 16 15 TRP HA H 4.050 0.02 1 114 16 15 TRP HB2 H 3.170 0.02 2 115 16 15 TRP HB3 H 3.567 0.02 2 116 16 15 TRP HD1 H 6.565 0.02 1 117 16 15 TRP HE1 H 9.223 0.02 1 118 16 15 TRP HE3 H 7.084 0.02 1 119 16 15 TRP HZ2 H 7.080 0.02 1 120 16 15 TRP HZ3 H 6.359 0.02 1 121 16 15 TRP HH2 H 7.000 0.02 1 122 16 15 TRP CA C 57.596 0.05 1 123 16 15 TRP CB C 28.423 0.05 1 124 16 15 TRP CD1 C 121.353 0.05 1 125 16 15 TRP CE3 C 116.814 0.05 1 126 16 15 TRP CZ2 C 111.263 0.05 1 127 16 15 TRP CZ3 C 119.634 0.05 1 128 16 15 TRP N N 121.747 0.05 1 129 16 15 TRP NE1 N 126.315 0.05 1 130 17 16 GLU H H 7.524 0.02 1 131 17 16 GLU HA H 4.668 0.02 1 132 17 16 GLU HB2 H 2.212 0.02 2 133 17 16 GLU HB3 H 2.080 0.02 1 134 17 16 GLU HG2 H 2.863 0.02 2 135 17 16 GLU HG3 H 2.464 0.02 1 136 17 16 GLU CA C 54.079 0.05 1 137 17 16 GLU CB C 27.055 0.05 1 138 17 16 GLU CG C 35.697 0.05 1 139 17 16 GLU N N 127.675 0.05 1 140 18 17 LYS H H 7.433 0.02 1 141 18 17 LYS HA H 4.717 0.02 1 142 18 17 LYS HB2 H 1.982 0.02 2 143 18 17 LYS HB3 H 1.758 0.02 1 144 18 17 LYS HG2 H 1.566 0.02 2 145 18 17 LYS HD2 H 1.643 0.02 1 146 18 17 LYS HE2 H 3.033 0.02 2 147 18 17 LYS CA C 52.879 0.05 1 148 18 17 LYS CB C 31.249 0.05 1 149 18 17 LYS CG C 22.717 0.05 1 150 18 17 LYS CD C 26.370 0.05 1 151 18 17 LYS CE C 39.699 0.05 1 152 18 17 LYS N N 115.679 0.05 1 153 19 18 ILE H H 7.600 0.02 1 154 19 18 ILE HA H 3.534 0.02 1 155 19 18 ILE HB H 1.569 0.02 1 156 19 18 ILE HG12 H 1.938 0.02 9 157 19 18 ILE HG13 H 0.807 0.02 9 158 19 18 ILE HG2 H 0.550 0.02 1 159 19 18 ILE HD1 H 0.453 0.02 1 160 19 18 ILE CA C 60.546 0.05 1 161 19 18 ILE CB C 35.431 0.05 1 162 19 18 ILE CG1 C 25.130 0.05 1 163 19 18 ILE CG2 C 13.946 0.05 1 164 19 18 ILE CD1 C 12.290 0.05 1 165 19 18 ILE N N 124.293 0.05 1 166 20 19 ARG H H 8.006 0.02 1 167 20 19 ARG HA H 4.405 0.02 1 168 20 19 ARG HB2 H 1.809 0.02 2 169 20 19 ARG HB3 H 1.648 0.02 2 170 20 19 ARG HG2 H 1.750 0.02 2 171 20 19 ARG HG3 H 1.660 0.02 1 172 20 19 ARG HD2 H 3.288 0.02 2 173 20 19 ARG CA C 53.805 0.05 1 174 20 19 ARG CB C 28.847 0.05 1 175 20 19 ARG CG C 26.091 0.05 1 176 20 19 ARG CD C 40.811 0.05 1 177 20 19 ARG N N 125.805 0.05 1 178 21 20 LEU H H 7.786 0.02 1 179 21 20 LEU HA H 3.408 0.02 1 180 21 20 LEU HB2 H 1.293 0.02 2 181 21 20 LEU HB3 H 1.210 0.02 2 182 21 20 LEU HG H 0.701 0.02 1 183 21 20 LEU HD1 H 0.231 0.02 2 184 21 20 LEU HD2 H -0.384 0.02 2 185 21 20 LEU CA C 55.737 0.05 1 186 21 20 LEU CB C 38.891 0.05 1 187 21 20 LEU CG C 25.725 0.05 1 188 21 20 LEU CD1 C 22.146 0.05 2 189 21 20 LEU CD2 C 18.969 0.05 2 190 21 20 LEU N N 120.331 0.05 1 191 22 21 ARG H H 8.957 0.02 1 192 22 21 ARG HA H 4.874 0.02 1 193 22 21 ARG HB2 H 1.820 0.02 2 194 22 21 ARG HB3 H 1.604 0.02 2 195 22 21 ARG HG2 H 1.517 0.02 2 196 22 21 ARG HD2 H 3.162 0.02 2 197 22 21 ARG CA C 50.154 0.05 1 198 22 21 ARG CB C 28.927 0.05 1 199 22 21 ARG CG C 23.917 0.05 1 200 22 21 ARG CD C 40.750 0.05 1 201 22 21 ARG N N 118.693 0.05 1 202 23 22 PRO HA H 4.337 0.02 1 203 23 22 PRO HB2 H 2.226 0.02 2 204 23 22 PRO HB3 H 1.881 0.02 2 205 23 22 PRO HG2 H 2.076 0.02 2 206 23 22 PRO HD2 H 3.579 0.02 2 207 23 22 PRO CA C 60.746 0.05 1 208 23 22 PRO CB C 28.875 0.05 1 209 23 22 PRO CG C 25.432 0.05 1 210 23 22 PRO CD C 47.795 0.05 1 211 24 23 GLY H H 9.123 0.02 1 212 24 23 GLY HA2 H 3.899 0.02 2 213 24 23 GLY HA3 H 3.781 0.02 2 214 24 23 GLY CA C 43.115 0.05 1 215 24 23 GLY N N 112.780 0.05 1 216 25 24 GLY H H 8.135 0.02 1 217 25 24 GLY HA2 H 4.109 0.02 2 218 25 24 GLY HA3 H 4.110 0.02 2 219 25 24 GLY CA C 41.882 0.05 1 220 25 24 GLY N N 108.073 0.05 1 221 26 25 LYS H H 8.637 0.02 1 222 26 25 LYS HA H 4.241 0.02 1 223 26 25 LYS HB2 H 1.764 0.02 2 224 26 25 LYS HG2 H 1.427 0.02 2 225 26 25 LYS CA C 54.163 0.05 1 226 26 25 LYS CB C 31.366 0.05 1 227 26 25 LYS CG C 22.673 0.05 1 228 26 25 LYS N N 117.435 0.05 1 229 27 26 LYS H H 7.809 0.02 1 230 27 26 LYS HA H 4.288 0.02 1 231 27 26 LYS HB2 H 1.778 0.02 2 232 27 26 LYS HG2 H 1.609 0.02 2 233 27 26 LYS HD2 H 1.790 0.02 2 234 27 26 LYS CA C 54.521 0.05 1 235 27 26 LYS CB C 31.188 0.05 1 236 27 26 LYS CG C 23.178 0.05 1 237 27 26 LYS CD C 28.100 0.05 1 238 27 26 LYS N N 117.696 0.05 1 239 28 27 GLN H H 8.431 0.02 1 240 28 27 GLN HA H 4.847 0.02 1 241 28 27 GLN HB2 H 2.055 0.02 2 242 28 27 GLN HB3 H 1.895 0.02 2 243 28 27 GLN HG2 H 1.991 0.02 2 244 28 27 GLN HE21 H 7.209 0.02 2 245 28 27 GLN HE22 H 6.866 0.02 2 246 28 27 GLN CA C 51.783 0.05 1 247 28 27 GLN CB C 31.364 0.05 1 248 28 27 GLN CG C 32.117 0.05 1 249 28 27 GLN N N 122.809 0.05 1 250 28 27 GLN NE2 N 110.262 0.05 1 251 29 28 TYR H H 7.811 0.02 1 252 29 28 TYR HA H 3.801 0.02 1 253 29 28 TYR HB2 H 1.913 0.02 2 254 29 28 TYR HB3 H 1.533 0.02 2 255 29 28 TYR HD2 H 6.340 0.02 1 256 29 28 TYR HE2 H 6.451 0.02 1 257 29 28 TYR CA C 58.320 0.05 1 258 29 28 TYR CB C 34.526 0.05 1 259 29 28 TYR CD2 C 133.914 0.05 1 260 29 28 TYR CE2 C 113.875 0.05 1 261 29 28 TYR N N 119.582 0.05 1 262 30 29 LYS H H 10.364 0.02 1 263 30 29 LYS HA H 5.215 0.02 1 264 30 29 LYS HB2 H 1.770 0.02 2 265 30 29 LYS HB3 H 2.373 0.02 2 266 30 29 LYS HG2 H 1.643 0.02 2 267 30 29 LYS HD2 H 1.755 0.02 2 268 30 29 LYS CA C 51.375 0.05 1 269 30 29 LYS CB C 35.898 0.05 1 270 30 29 LYS CG C 21.955 0.05 1 271 30 29 LYS CD C 26.410 0.05 1 272 30 29 LYS N N 118.107 0.05 1 273 31 30 LEU H H 9.924 0.02 1 274 31 30 LEU HA H 4.158 0.02 1 275 31 30 LEU HB2 H 1.783 0.02 2 276 31 30 LEU HB3 H 1.759 0.02 2 277 31 30 LEU HG H 1.737 0.02 1 278 31 30 LEU HD1 H 0.951 0.02 2 279 31 30 LEU HD2 H 0.936 0.02 2 280 31 30 LEU CA C 56.544 0.05 1 281 31 30 LEU CB C 38.312 0.05 1 282 31 30 LEU CG C 24.518 0.05 1 283 31 30 LEU CD1 C 21.436 0.05 2 284 31 30 LEU CD2 C 21.350 0.05 2 285 31 30 LEU N N 128.568 0.05 1 286 32 31 LYS H H 8.418 0.02 1 287 32 31 LYS HA H 4.122 0.02 1 288 32 31 LYS HB2 H 1.763 0.02 2 289 32 31 LYS HB3 H 1.855 0.02 2 290 32 31 LYS HG2 H 1.611 0.02 1 291 32 31 LYS HD2 H 1.438 0.02 2 292 32 31 LYS HE2 H 3.007 0.02 2 293 32 31 LYS CA C 56.407 0.05 1 294 32 31 LYS CB C 28.869 0.05 1 295 32 31 LYS CG C 21.845 0.05 1 296 32 31 LYS CD C 26.911 0.05 1 297 32 31 LYS CE C 39.628 0.05 1 298 32 31 LYS N N 114.885 0.05 1 299 33 32 HIS H H 7.964 0.02 1 300 33 32 HIS HA H 4.581 0.02 1 301 33 32 HIS HB2 H 3.870 0.02 2 302 33 32 HIS HB3 H 3.875 0.02 2 303 33 32 HIS HD2 H 7.164 0.02 1 304 33 32 HIS HE1 H 7.654 0.02 1 305 33 32 HIS CA C 60.201 0.05 1 306 33 32 HIS CB C 30.094 0.05 1 307 33 32 HIS CD2 C 114.469 0.05 1 308 33 32 HIS CE1 C 134.949 0.05 1 309 33 32 HIS N N 119.525 0.05 1 310 34 33 ILE H H 7.823 0.02 1 311 34 33 ILE HA H 3.771 0.02 1 312 34 33 ILE HB H 2.153 0.02 1 313 34 33 ILE HG12 H 1.331 0.02 9 314 34 33 ILE HG13 H 0.650 0.02 1 315 34 33 ILE HG2 H 0.696 0.02 1 316 34 33 ILE HD1 H -0.152 0.02 1 317 34 33 ILE CA C 61.347 0.05 1 318 34 33 ILE CB C 34.320 0.05 1 319 34 33 ILE CG1 C 26.311 0.05 1 320 34 33 ILE CG2 C 14.850 0.05 1 321 34 33 ILE CD1 C 9.046 0.05 1 322 34 33 ILE N N 119.035 0.05 1 323 35 34 VAL H H 7.610 0.02 1 324 35 34 VAL HA H 3.589 0.02 1 325 35 34 VAL HB H 2.121 0.02 1 326 35 34 VAL HG1 H 1.039 0.02 2 327 35 34 VAL HG2 H 1.003 0.02 2 328 35 34 VAL CA C 64.056 0.05 1 329 35 34 VAL CB C 29.452 0.05 1 330 35 34 VAL CG1 C 18.968 0.05 2 331 35 34 VAL CG2 C 19.440 0.05 2 332 35 34 VAL N N 122.076 0.05 1 333 36 35 TRP H H 8.423 0.02 1 334 36 35 TRP HA H 4.243 0.02 1 335 36 35 TRP HB2 H 3.472 0.02 2 336 36 35 TRP HD1 H 7.404 0.02 1 337 36 35 TRP HE1 H 10.198 0.02 1 338 36 35 TRP HE3 H 8.007 0.02 1 339 36 35 TRP HZ2 H 7.473 0.02 1 340 36 35 TRP HH2 H 7.359 0.02 1 341 36 35 TRP CA C 59.420 0.05 1 342 36 35 TRP CB C 25.722 0.05 1 343 36 35 TRP CD1 C 125.117 0.05 1 344 36 35 TRP CZ2 C 111.994 0.05 1 345 36 35 TRP CZ3 C 117.074 0.05 1 346 36 35 TRP CH2 C 121.363 0.05 1 347 36 35 TRP N N 120.115 0.05 1 348 36 35 TRP NE1 N 130.057 0.05 1 349 37 36 ALA H H 8.302 0.02 1 350 37 36 ALA HA H 3.349 0.02 1 351 37 36 ALA HB H 1.518 0.02 1 352 37 36 ALA CA C 52.545 0.05 1 353 37 36 ALA CB C 14.743 0.05 1 354 37 36 ALA N N 120.434 0.05 1 355 38 37 SER H H 8.281 0.02 1 356 38 37 SER HA H 3.883 0.02 1 357 38 37 SER HB2 H 3.886 0.02 2 358 38 37 SER CA C 60.111 0.05 1 359 38 37 SER CB C 60.139 0.05 1 360 38 37 SER N N 111.687 0.05 1 361 39 38 ARG H H 7.678 0.02 1 362 39 38 ARG HA H 4.123 0.02 1 363 39 38 ARG HB2 H 1.859 0.02 2 364 39 38 ARG HG2 H 1.738 0.02 2 365 39 38 ARG HD2 H 3.173 0.02 2 366 39 38 ARG CA C 55.720 0.05 1 367 39 38 ARG CB C 27.318 0.05 1 368 39 38 ARG CG C 24.526 0.05 1 369 39 38 ARG CD C 40.760 0.05 1 370 39 38 ARG N N 120.050 0.05 1 371 40 39 GLU H H 8.257 0.02 1 372 40 39 GLU HA H 3.764 0.02 1 373 40 39 GLU HB2 H 1.544 0.02 2 374 40 39 GLU CA C 55.591 0.05 1 375 40 39 GLU CB C 26.984 0.05 1 376 40 39 GLU CG C 31.673 0.05 1 377 40 39 GLU N N 121.055 0.05 1 378 41 40 LEU H H 8.009 0.02 1 379 41 40 LEU HA H 3.888 0.02 1 380 41 40 LEU HB2 H 1.870 0.02 2 381 41 40 LEU HB3 H 1.407 0.02 2 382 41 40 LEU HG H 1.709 0.02 1 383 41 40 LEU HD1 H 0.803 0.02 2 384 41 40 LEU HD2 H 0.752 0.02 2 385 41 40 LEU CA C 55.556 0.05 1 386 41 40 LEU CB C 37.601 0.05 1 387 41 40 LEU CG C 24.204 0.05 1 388 41 40 LEU CD1 C 23.897 0.05 2 389 41 40 LEU CD2 C 19.663 0.05 2 390 41 40 LEU N N 117.223 0.05 1 391 42 41 GLU H H 7.625 0.02 1 392 42 41 GLU HA H 4.104 0.02 1 393 42 41 GLU HB2 H 2.107 0.02 2 394 42 41 GLU HB3 H 1.650 0.02 2 395 42 41 GLU HG2 H 2.520 0.02 2 396 42 41 GLU HG3 H 2.150 0.02 2 397 42 41 GLU CA C 56.881 0.05 1 398 42 41 GLU CB C 26.975 0.05 1 399 42 41 GLU CG C 34.129 0.05 1 400 42 41 GLU N N 117.240 0.05 1 401 43 42 ARG H H 7.679 0.02 1 402 43 42 ARG HA H 4.004 0.02 1 403 43 42 ARG HB2 H 1.639 0.02 2 404 43 42 ARG HB3 H 2.101 0.02 2 405 43 42 ARG HG2 H 1.418 0.02 2 406 43 42 ARG HG3 H 1.646 0.02 2 407 43 42 ARG HD2 H 2.984 0.02 2 408 43 42 ARG CA C 55.911 0.05 1 409 43 42 ARG CB C 26.975 0.05 1 410 43 42 ARG CG C 24.591 0.05 1 411 43 42 ARG CD C 40.805 0.05 1 412 43 42 ARG N N 119.887 0.05 1 413 44 43 PHE H H 7.517 0.02 1 414 44 43 PHE HA H 4.593 0.02 1 415 44 43 PHE HB2 H 3.414 0.02 2 416 44 43 PHE HB3 H 2.704 0.02 2 417 44 43 PHE HD1 H 7.126 0.02 1 418 44 43 PHE HE1 H 7.012 0.02 1 419 44 43 PHE CA C 54.528 0.05 1 420 44 43 PHE CB C 36.384 0.05 1 421 44 43 PHE CD1 C 128.724 0.05 1 422 44 43 PHE CE1 C 130.701 0.05 1 423 44 43 PHE N N 117.584 0.05 1 424 45 44 ALA H H 7.904 0.02 1 425 45 44 ALA HA H 3.992 0.02 1 426 45 44 ALA HB H 1.429 0.02 1 427 45 44 ALA CA C 50.724 0.05 1 428 45 44 ALA CB C 13.665 0.05 1 429 45 44 ALA N N 118.934 0.05 1 430 46 45 VAL H H 7.758 0.02 1 431 46 45 VAL HA H 4.104 0.02 1 432 46 45 VAL HB H 1.753 0.02 1 433 46 45 VAL HG1 H 0.815 0.02 2 434 46 45 VAL HG2 H 0.786 0.02 2 435 46 45 VAL CA C 57.967 0.05 1 436 46 45 VAL CB C 30.815 0.05 1 437 46 45 VAL CG1 C 19.135 0.05 2 438 46 45 VAL CG2 C 19.455 0.05 2 439 46 45 VAL N N 119.344 0.05 1 440 47 46 ASN H H 8.382 0.02 1 441 47 46 ASN HA H 4.623 0.02 1 442 47 46 ASN HB2 H 2.855 0.02 2 443 47 46 ASN CA C 48.307 0.05 1 444 47 46 ASN CB C 36.396 0.05 1 445 47 46 ASN N N 125.642 0.05 1 446 48 47 PRO HA H 4.199 0.02 1 447 48 47 PRO HB2 H 2.002 0.02 2 448 48 47 PRO HB3 H 2.338 0.02 2 449 48 47 PRO HG2 H 1.987 0.02 2 450 48 47 PRO HG3 H 1.763 0.02 2 451 48 47 PRO HD2 H 3.864 0.02 2 452 48 47 PRO HD3 H 4.230 0.02 2 453 48 47 PRO CA C 61.624 0.05 1 454 48 47 PRO CB C 29.050 0.05 1 455 48 47 PRO CG C 25.124 0.05 1 456 48 47 PRO CD C 48.248 0.05 1 457 49 48 GLY H H 8.605 0.02 1 458 49 48 GLY HA2 H 3.793 0.02 2 459 49 48 GLY HA3 H 3.747 0.02 2 460 49 48 GLY CA C 43.840 0.05 1 461 49 48 GLY N N 108.217 0.05 1 462 50 49 LEU H H 7.746 0.02 1 463 50 49 LEU HA H 4.114 0.02 1 464 50 49 LEU HB2 H 1.699 0.02 2 465 50 49 LEU HB3 H 1.454 0.02 2 466 50 49 LEU HG H 1.730 0.02 1 467 50 49 LEU HD1 H 0.927 0.02 2 468 50 49 LEU HD2 H 0.888 0.02 2 469 50 49 LEU CA C 54.609 0.05 1 470 50 49 LEU CB C 38.873 0.05 1 471 50 49 LEU CG C 25.135 0.05 1 472 50 49 LEU CD1 C 23.068 0.05 2 473 50 49 LEU CD2 C 19.745 0.05 2 474 50 49 LEU N N 121.760 0.05 1 475 51 50 LEU H H 7.387 0.02 1 476 51 50 LEU HA H 4.203 0.02 1 477 51 50 LEU HB2 H 1.362 0.02 2 478 51 50 LEU HB3 H 1.761 0.02 2 479 51 50 LEU HG H 1.602 0.02 1 480 51 50 LEU HD1 H 0.812 0.02 2 481 51 50 LEU HD2 H 0.784 0.02 2 482 51 50 LEU CA C 53.817 0.05 1 483 51 50 LEU CB C 39.800 0.05 1 484 51 50 LEU CG C 24.391 0.05 1 485 51 50 LEU CD1 C 20.398 0.05 2 486 51 50 LEU CD2 C 23.110 0.05 2 487 51 50 LEU N N 111.898 0.05 1 488 52 51 GLU H H 7.500 0.02 1 489 52 51 GLU HA H 4.032 0.02 1 490 52 51 GLU HB2 H 2.110 0.02 2 491 52 51 GLU HB3 H 2.153 0.02 2 492 52 51 GLU HG2 H 2.249 0.02 2 493 52 51 GLU HG3 H 2.292 0.02 2 494 52 51 GLU CA C 55.694 0.05 1 495 52 51 GLU CB C 28.368 0.05 1 496 52 51 GLU CG C 34.452 0.05 1 497 52 51 GLU N N 114.707 0.05 1 498 53 52 THR H H 7.213 0.02 1 499 53 52 THR HA H 4.379 0.02 1 500 53 52 THR HB H 4.521 0.02 1 501 53 52 THR HG2 H 1.063 0.02 1 502 53 52 THR CA C 55.616 0.05 1 503 53 52 THR CB C 70.532 0.05 1 504 53 52 THR CG2 C 18.792 0.05 1 505 53 52 THR N N 122.909 0.05 1 506 54 53 SER H H 9.302 0.02 1 507 54 53 SER HA H 4.020 0.02 1 508 54 53 SER HB2 H 3.729 0.02 2 509 54 53 SER CA C 59.967 0.05 1 510 54 53 SER CB C 59.872 0.05 1 511 54 53 SER N N 119.181 0.05 1 512 55 54 GLU H H 8.930 0.02 1 513 55 54 GLU HA H 4.046 0.02 1 514 55 54 GLU HB2 H 1.991 0.02 2 515 55 54 GLU HB3 H 1.977 0.02 2 516 55 54 GLU HG2 H 2.340 0.02 2 517 55 54 GLU HG3 H 2.284 0.02 2 518 55 54 GLU CA C 56.985 0.05 1 519 55 54 GLU CB C 26.309 0.05 1 520 55 54 GLU CG C 33.393 0.05 1 521 55 54 GLU N N 121.317 0.05 1 522 56 55 GLY H H 8.504 0.02 1 523 56 55 GLY HA2 H 4.605 0.02 2 524 56 55 GLY HA3 H 3.758 0.02 2 525 56 55 GLY CA C 45.176 0.05 1 526 56 55 GLY N N 110.764 0.05 1 527 57 56 CYS H H 8.124 0.02 1 528 57 56 CYS HA H 4.001 0.02 1 529 57 56 CYS HB2 H 2.476 0.02 2 530 57 56 CYS HB3 H 3.455 0.02 2 531 57 56 CYS CA C 61.912 0.05 1 532 57 56 CYS CB C 45.105 0.05 1 533 57 56 CYS N N 118.495 0.05 1 534 58 57 ARG H H 8.490 0.02 1 535 58 57 ARG HA H 3.527 0.02 1 536 58 57 ARG HB2 H 1.942 0.02 2 537 58 57 ARG HB3 H 1.966 0.02 2 538 58 57 ARG HG2 H 1.477 0.02 2 539 58 57 ARG HD2 H 3.072 0.02 2 540 58 57 ARG CA C 57.017 0.05 1 541 58 57 ARG CB C 26.759 0.05 1 542 58 57 ARG CG C 25.059 0.05 1 543 58 57 ARG CD C 40.557 0.05 1 544 58 57 ARG N N 119.584 0.05 1 545 59 58 GLN H H 7.996 0.02 1 546 59 58 GLN HA H 4.029 0.02 1 547 59 58 GLN HB2 H 2.326 0.02 2 548 59 58 GLN HG2 H 2.404 0.02 2 549 59 58 GLN HG3 H 2.459 0.02 2 550 59 58 GLN CA C 56.710 0.05 1 551 59 58 GLN CB C 25.544 0.05 1 552 59 58 GLN CG C 31.145 0.05 1 553 59 58 GLN N N 119.864 0.05 1 554 60 59 ILE H H 8.190 0.02 1 555 60 59 ILE HA H 3.526 0.02 1 556 60 59 ILE HB H 1.889 0.02 1 557 60 59 ILE HG12 H 1.762 0.02 9 558 60 59 ILE HG2 H 0.812 0.02 1 559 60 59 ILE HD1 H 0.696 0.02 1 560 60 59 ILE CA C 63.205 0.05 1 561 60 59 ILE CB C 35.118 0.05 1 562 60 59 ILE CG1 C 26.206 0.05 1 563 60 59 ILE CG2 C 16.107 0.05 1 564 60 59 ILE CD1 C 12.064 0.05 1 565 60 59 ILE N N 120.517 0.05 1 566 61 60 LEU H H 8.369 0.02 1 567 61 60 LEU HA H 3.872 0.02 1 568 61 60 LEU HB2 H 1.729 0.02 2 569 61 60 LEU HB3 H 1.247 0.02 2 570 61 60 LEU HG H 1.640 0.02 1 571 61 60 LEU HD1 H 0.350 0.02 2 572 61 60 LEU HD2 H -0.016 0.02 2 573 61 60 LEU CA C 56.222 0.05 1 574 61 60 LEU CB C 38.089 0.05 1 575 61 60 LEU CG C 23.275 0.05 1 576 61 60 LEU CD1 C 22.718 0.05 2 577 61 60 LEU CD2 C 19.601 0.05 2 578 61 60 LEU N N 118.919 0.05 1 579 62 61 GLY H H 7.900 0.02 1 580 62 61 GLY HA2 H 3.927 0.02 2 581 62 61 GLY HA3 H 3.995 0.02 2 582 62 61 GLY CA C 44.494 0.05 1 583 62 61 GLY N N 103.487 0.05 1 584 63 62 GLN H H 7.782 0.02 1 585 63 62 GLN HA H 4.150 0.02 1 586 63 62 GLN HB2 H 2.171 0.02 2 587 63 62 GLN HB3 H 2.143 0.02 2 588 63 62 GLN HG2 H 2.422 0.02 2 589 63 62 GLN HG3 H 2.363 0.02 2 590 63 62 GLN CA C 55.570 0.05 1 591 63 62 GLN CB C 26.324 0.05 1 592 63 62 GLN CG C 31.485 0.05 1 593 63 62 GLN N N 119.763 0.05 1 594 64 63 LEU H H 8.225 0.02 1 595 64 63 LEU HA H 4.208 0.02 1 596 64 63 LEU HB2 H 1.996 0.02 2 597 64 63 LEU HG H 1.879 0.02 1 598 64 63 LEU HD1 H 0.694 0.02 2 599 64 63 LEU HD2 H 0.562 0.02 2 600 64 63 LEU CA C 53.423 0.05 1 601 64 63 LEU CB C 41.399 0.05 1 602 64 63 LEU CG C 23.905 0.05 1 603 64 63 LEU CD1 C 23.255 0.05 2 604 64 63 LEU CD2 C 18.834 0.05 2 605 64 63 LEU N N 116.920 0.05 1 606 65 64 GLN H H 8.091 0.02 1 607 65 64 GLN HA H 3.756 0.02 1 608 65 64 GLN HB2 H 2.471 0.02 2 609 65 64 GLN HG2 H 2.354 0.02 2 610 65 64 GLN CA C 58.857 0.05 1 611 65 64 GLN CB C 23.266 0.05 1 612 65 64 GLN CG C 31.387 0.05 1 613 65 64 GLN N N 118.795 0.05 1 614 66 65 PRO HA H 4.360 0.02 1 615 66 65 PRO HB2 H 2.356 0.02 2 616 66 65 PRO HB3 H 1.811 0.02 2 617 66 65 PRO HG2 H 2.019 0.02 2 618 66 65 PRO HG3 H 2.020 0.02 2 619 66 65 PRO HD2 H 3.745 0.02 2 620 66 65 PRO HD3 H 3.544 0.02 2 621 66 65 PRO CA C 63.227 0.05 1 622 66 65 PRO CB C 28.409 0.05 1 623 66 65 PRO CG C 25.547 0.05 1 624 66 65 PRO CD C 48.192 0.05 1 625 67 66 SER H H 7.812 0.02 1 626 67 66 SER HA H 4.470 0.02 1 627 67 66 SER HB2 H 3.910 0.02 2 628 67 66 SER CA C 57.006 0.05 1 629 67 66 SER CB C 61.341 0.05 1 630 67 66 SER N N 111.426 0.05 1 631 68 67 LEU H H 7.630 0.02 1 632 68 67 LEU HA H 3.793 0.02 1 633 68 67 LEU HB2 H 1.572 0.02 2 634 68 67 LEU HB3 H 1.337 0.02 2 635 68 67 LEU HG H 1.404 0.02 1 636 68 67 LEU HD1 H 0.103 0.02 2 637 68 67 LEU HD2 H 0.333 0.02 2 638 68 67 LEU CA C 55.203 0.05 1 639 68 67 LEU CB C 38.977 0.05 1 640 68 67 LEU CG C 23.334 0.05 1 641 68 67 LEU CD1 C 21.394 0.05 2 642 68 67 LEU CD2 C 19.530 0.05 2 643 68 67 LEU N N 121.029 0.05 1 644 69 68 GLN H H 8.038 0.02 1 645 69 68 GLN HA H 4.046 0.02 1 646 69 68 GLN HB2 H 2.109 0.02 2 647 69 68 GLN HG2 H 2.375 0.02 2 648 69 68 GLN CA C 55.780 0.05 1 649 69 68 GLN CB C 25.738 0.05 1 650 69 68 GLN CG C 31.081 0.05 1 651 69 68 GLN N N 116.383 0.05 1 652 70 69 THR H H 7.509 0.02 1 653 70 69 THR HA H 4.450 0.02 1 654 70 69 THR HB H 4.496 0.02 1 655 70 69 THR HG2 H 1.169 0.02 1 656 70 69 THR CA C 58.846 0.05 1 657 70 69 THR CB C 66.871 0.05 1 658 70 69 THR CG2 C 18.883 0.05 1 659 70 69 THR N N 106.912 0.05 1 660 71 70 GLY H H 7.686 0.02 1 661 71 70 GLY HA2 H 4.188 0.02 2 662 71 70 GLY HA3 H 3.886 0.02 2 663 71 70 GLY CA C 42.863 0.05 1 664 71 70 GLY N N 109.660 0.05 1 665 72 71 SER H H 8.004 0.02 1 666 72 71 SER HA H 4.596 0.02 1 667 72 71 SER HB2 H 4.364 0.02 2 668 72 71 SER HB3 H 4.004 0.02 2 669 72 71 SER CA C 54.545 0.05 1 670 72 71 SER CB C 61.909 0.05 1 671 72 71 SER N N 114.493 0.05 1 672 73 72 GLU H H 9.106 0.02 1 673 73 72 GLU HA H 4.064 0.02 1 674 73 72 GLU HB2 H 2.091 0.02 2 675 73 72 GLU HB3 H 2.014 0.02 2 676 73 72 GLU HG2 H 2.359 0.02 2 677 73 72 GLU CA C 56.690 0.05 1 678 73 72 GLU CB C 26.612 0.05 1 679 73 72 GLU CG C 33.373 0.05 1 680 73 72 GLU N N 124.393 0.05 1 681 74 73 GLU H H 8.639 0.02 1 682 74 73 GLU HA H 4.235 0.02 1 683 74 73 GLU HB2 H 2.205 0.02 2 684 74 73 GLU HB3 H 2.105 0.02 2 685 74 73 GLU HG2 H 2.481 0.02 2 686 74 73 GLU HG3 H 2.383 0.02 2 687 74 73 GLU CA C 57.616 0.05 1 688 74 73 GLU CB C 26.772 0.05 1 689 74 73 GLU CG C 33.933 0.05 1 690 74 73 GLU N N 120.389 0.05 1 691 75 74 LEU H H 7.646 0.02 1 692 75 74 LEU HA H 4.113 0.02 1 693 75 74 LEU HB2 H 1.792 0.02 2 694 75 74 LEU HB3 H 1.672 0.02 2 695 75 74 LEU HG H 1.672 0.02 1 696 75 74 LEU HD1 H 0.812 0.02 2 697 75 74 LEU HD2 H 0.839 0.02 2 698 75 74 LEU CA C 55.450 0.05 1 699 75 74 LEU CB C 38.611 0.05 1 700 75 74 LEU CG C 25.136 0.05 1 701 75 74 LEU CD1 C 21.921 0.05 2 702 75 74 LEU CD2 C 22.443 0.05 2 703 75 74 LEU N N 120.290 0.05 1 704 76 75 ARG H H 7.911 0.02 1 705 76 75 ARG HA H 3.910 0.02 1 706 76 75 ARG HB2 H 1.999 0.02 2 707 76 75 ARG HG2 H 1.649 0.02 2 708 76 75 ARG HD2 H 3.223 0.02 2 709 76 75 ARG CA C 56.992 0.05 1 710 76 75 ARG CB C 26.507 0.05 1 711 76 75 ARG CG C 24.681 0.05 1 712 76 75 ARG CD C 40.361 0.05 1 713 76 75 ARG N N 119.082 0.05 1 714 77 76 SER H H 8.520 0.02 1 715 77 76 SER HA H 4.240 0.02 1 716 77 76 SER HB2 H 4.194 0.02 2 717 77 76 SER CA C 59.978 0.05 1 718 77 76 SER CB C 60.159 0.05 1 719 77 76 SER N N 114.524 0.05 1 720 78 77 LEU H H 8.400 0.02 1 721 78 77 LEU HA H 4.398 0.02 1 722 78 77 LEU HB2 H 2.344 0.02 2 723 78 77 LEU HB3 H 1.742 0.02 2 724 78 77 LEU HG H 1.480 0.02 1 725 78 77 LEU HD1 H 0.810 0.02 2 726 78 77 LEU HD2 H 0.805 0.02 2 727 78 77 LEU CA C 56.436 0.05 1 728 78 77 LEU CB C 39.508 0.05 1 729 78 77 LEU CG C 24.378 0.05 1 730 78 77 LEU CD1 C 21.855 0.05 2 731 78 77 LEU CD2 C 23.162 0.05 2 732 78 77 LEU N N 126.057 0.05 1 733 79 78 TYR H H 8.676 0.02 1 734 79 78 TYR HA H 3.638 0.02 1 735 79 78 TYR HB2 H 3.288 0.02 2 736 79 78 TYR HB3 H 2.747 0.02 2 737 79 78 TYR HD1 H 7.680 0.02 1 738 79 78 TYR HD2 H 7.026 0.02 1 739 79 78 TYR HE1 H 6.824 0.02 1 740 79 78 TYR HE2 H 6.876 0.02 1 741 79 78 TYR CA C 60.112 0.05 1 742 79 78 TYR CB C 37.002 0.05 1 743 79 78 TYR CD1 C 130.756 0.05 1 744 79 78 TYR CD2 C 130.879 0.05 1 745 79 78 TYR CE1 C 115.820 0.05 1 746 79 78 TYR CE2 C 115.916 0.05 1 747 79 78 TYR N N 120.133 0.05 1 748 80 79 ASN H H 8.804 0.02 1 749 80 79 ASN HA H 4.261 0.02 1 750 80 79 ASN HB2 H 3.188 0.02 2 751 80 79 ASN HB3 H 2.705 0.02 2 752 80 79 ASN HD21 H 7.323 0.02 2 753 80 79 ASN HD22 H 6.385 0.02 2 754 80 79 ASN CA C 53.097 0.05 1 755 80 79 ASN CB C 35.149 0.05 1 756 80 79 ASN N N 116.861 0.05 1 757 80 79 ASN ND2 N 104.353 0.05 1 758 81 80 THR H H 7.956 0.02 1 759 81 80 THR HA H 3.922 0.02 1 760 81 80 THR HB H 4.702 0.02 1 761 81 80 THR HG2 H 1.529 0.02 1 762 81 80 THR CA C 65.165 0.05 1 763 81 80 THR CB C 66.450 0.05 1 764 81 80 THR CG2 C 18.335 0.05 1 765 81 80 THR N N 115.673 0.05 1 766 82 81 ILE H H 8.076 0.02 1 767 82 81 ILE HA H 3.645 0.02 1 768 82 81 ILE HB H 1.819 0.02 1 769 82 81 ILE HG12 H 1.176 0.02 9 770 82 81 ILE HG13 H 1.769 0.02 9 771 82 81 ILE HG2 H 0.814 0.02 1 772 82 81 ILE HD1 H 0.737 0.02 1 773 82 81 ILE CA C 61.388 0.05 1 774 82 81 ILE CB C 33.796 0.05 1 775 82 81 ILE CG1 C 26.204 0.05 1 776 82 81 ILE CG2 C 15.513 0.05 1 777 82 81 ILE CD1 C 11.349 0.05 1 778 82 81 ILE N N 121.221 0.05 1 779 83 82 ALA H H 8.744 0.02 1 780 83 82 ALA HA H 3.868 0.02 1 781 83 82 ALA HB H 1.302 0.02 1 782 83 82 ALA CA C 53.165 0.05 1 783 83 82 ALA CB C 15.138 0.05 1 784 83 82 ALA N N 125.212 0.05 1 785 84 83 VAL H H 7.749 0.02 1 786 84 83 VAL HA H 3.305 0.02 1 787 84 83 VAL HB H 1.923 0.02 1 788 84 83 VAL HG1 H 0.352 0.02 2 789 84 83 VAL HG2 H 0.937 0.02 2 790 84 83 VAL CA C 64.621 0.05 1 791 84 83 VAL CB C 28.143 0.05 1 792 84 83 VAL CG1 C 22.028 0.05 2 793 84 83 VAL CG2 C 20.762 0.05 2 794 84 83 VAL N N 117.730 0.05 1 795 85 84 LEU H H 8.144 0.02 1 796 85 84 LEU HA H 3.792 0.02 1 797 85 84 LEU HB2 H 1.897 0.02 2 798 85 84 LEU HB3 H 1.730 0.02 2 799 85 84 LEU HG H 1.370 0.02 1 800 85 84 LEU HD1 H 0.476 0.02 2 801 85 84 LEU HD2 H 0.134 0.02 2 802 85 84 LEU CA C 55.746 0.05 1 803 85 84 LEU CB C 39.545 0.05 1 804 85 84 LEU CG C 23.838 0.05 1 805 85 84 LEU CD1 C 23.271 0.05 2 806 85 84 LEU CD2 C 21.121 0.05 2 807 85 84 LEU N N 122.078 0.05 1 808 86 85 TYR H H 9.069 0.02 1 809 86 85 TYR HA H 3.889 0.02 1 810 86 85 TYR HB2 H 3.425 0.02 2 811 86 85 TYR HB3 H 2.838 0.02 2 812 86 85 TYR HD1 H 7.214 0.02 1 813 86 85 TYR HD2 H 7.181 0.02 1 814 86 85 TYR HE1 H 6.670 0.02 1 815 86 85 TYR HE2 H 6.597 0.02 1 816 86 85 TYR CA C 60.128 0.05 1 817 86 85 TYR CB C 35.597 0.05 1 818 86 85 TYR CD1 C 130.738 0.05 1 819 86 85 TYR CD2 C 130.720 0.05 1 820 86 85 TYR CE1 C 115.486 0.05 1 821 86 85 TYR CE2 C 115.541 0.05 1 822 86 85 TYR N N 118.978 0.05 1 823 87 86 CYS H H 7.524 0.02 1 824 87 86 CYS HA H 3.771 0.02 1 825 87 86 CYS HB2 H 3.301 0.02 2 826 87 86 CYS HB3 H 2.845 0.02 2 827 87 86 CYS CA C 63.276 0.05 1 828 87 86 CYS CB C 43.867 0.05 1 829 87 86 CYS N N 116.077 0.05 1 830 88 87 VAL H H 8.414 0.02 1 831 88 87 VAL HA H 3.855 0.02 1 832 88 87 VAL HB H 2.093 0.02 1 833 88 87 VAL HG1 H 0.937 0.02 2 834 88 87 VAL HG2 H 1.116 0.02 2 835 88 87 VAL CA C 63.731 0.05 1 836 88 87 VAL CB C 28.897 0.05 1 837 88 87 VAL CG1 C 18.966 0.05 2 838 88 87 VAL CG2 C 21.395 0.05 2 839 88 87 VAL N N 120.440 0.05 1 840 89 88 HIS H H 8.763 0.02 1 841 89 88 HIS HA H 4.852 0.02 1 842 89 88 HIS HB2 H 3.217 0.02 2 843 89 88 HIS HD2 H 6.868 0.02 1 844 89 88 HIS HE1 H 8.923 0.02 1 845 89 88 HIS CA C 54.430 0.05 1 846 89 88 HIS CB C 26.393 0.05 1 847 89 88 HIS CD2 C 115.765 0.05 1 848 89 88 HIS N N 118.791 0.05 1 849 90 89 GLN H H 7.966 0.02 1 850 90 89 GLN HA H 4.362 0.02 1 851 90 89 GLN HB2 H 1.878 0.02 2 852 90 89 GLN HB3 H 1.644 0.02 2 853 90 89 GLN HG2 H 1.794 0.02 2 854 90 89 GLN CA C 52.599 0.05 1 855 90 89 GLN CB C 28.262 0.05 1 856 90 89 GLN CG C 30.708 0.05 1 857 90 89 GLN N N 116.600 0.05 1 858 91 90 ARG H H 7.867 0.02 1 859 91 90 ARG HA H 3.990 0.02 1 860 91 90 ARG HB2 H 2.106 0.02 2 861 91 90 ARG HB3 H 1.897 0.02 2 862 91 90 ARG HG2 H 1.539 0.02 2 863 91 90 ARG HD2 H 3.178 0.02 2 864 91 90 ARG CA C 54.493 0.05 1 865 91 90 ARG CB C 23.359 0.05 1 866 91 90 ARG CG C 24.991 0.05 1 867 91 90 ARG CD C 40.745 0.05 1 868 91 90 ARG N N 115.200 0.05 1 869 92 91 ILE H H 8.387 0.02 1 870 92 91 ILE HA H 3.962 0.02 1 871 92 91 ILE HB H 1.521 0.02 1 872 92 91 ILE HG12 H 1.480 0.02 9 873 92 91 ILE HG13 H 0.938 0.02 9 874 92 91 ILE HG2 H 0.823 0.02 1 875 92 91 ILE HD1 H 0.823 0.02 1 876 92 91 ILE CA C 58.169 0.05 1 877 92 91 ILE CB C 36.419 0.05 1 878 92 91 ILE CG1 C 24.496 0.05 1 879 92 91 ILE CG2 C 15.098 0.05 1 880 92 91 ILE CD1 C 10.892 0.05 1 881 92 91 ILE N N 120.689 0.05 1 882 93 92 ASP H H 8.601 0.02 1 883 93 92 ASP HA H 4.462 0.02 1 884 93 92 ASP HB2 H 2.630 0.02 2 885 93 92 ASP HB3 H 2.512 0.02 2 886 93 92 ASP CA C 52.353 0.05 1 887 93 92 ASP CB C 37.706 0.05 1 888 93 92 ASP N N 129.138 0.05 1 889 94 93 VAL H H 7.745 0.02 1 890 94 93 VAL HA H 4.610 0.02 1 891 94 93 VAL HB H 2.124 0.02 1 892 94 93 VAL HG1 H 0.819 0.02 2 893 94 93 VAL HG2 H 0.893 0.02 2 894 94 93 VAL CA C 56.430 0.05 1 895 94 93 VAL CB C 32.822 0.05 1 896 94 93 VAL CG1 C 25.194 0.05 2 897 94 93 VAL CG2 C 20.726 0.05 2 898 94 93 VAL N N 115.758 0.05 1 899 95 94 LYS H H 9.216 0.02 1 900 95 94 LYS HA H 4.370 0.02 1 901 95 94 LYS HB2 H 1.811 0.02 2 902 95 94 LYS HB3 H 1.765 0.02 2 903 95 94 LYS HG2 H 1.535 0.02 2 904 95 94 LYS HD2 H 2.105 0.02 2 905 95 94 LYS HE2 H 2.966 0.02 2 906 95 94 LYS CA C 53.981 0.05 1 907 95 94 LYS CB C 31.318 0.05 1 908 95 94 LYS CG C 21.896 0.05 1 909 95 94 LYS CD C 27.607 0.05 1 910 95 94 LYS CE C 39.355 0.05 1 911 95 94 LYS N N 118.771 0.05 1 912 96 95 ASP H H 7.399 0.02 1 913 96 95 ASP HA H 5.572 0.02 1 914 96 95 ASP HB2 H 2.586 0.02 2 915 96 95 ASP HB3 H 2.066 0.02 2 916 96 95 ASP CA C 50.139 0.05 1 917 96 95 ASP CB C 41.914 0.05 1 918 96 95 ASP N N 112.076 0.05 1 919 97 96 THR H H 7.249 0.02 1 920 97 96 THR HA H 3.638 0.02 1 921 97 96 THR HB H 4.000 0.02 1 922 97 96 THR HG2 H 1.291 0.02 1 923 97 96 THR CA C 63.257 0.05 1 924 97 96 THR CB C 67.595 0.05 1 925 97 96 THR CG2 C 20.081 0.05 1 926 97 96 THR N N 109.431 0.05 1 927 98 97 LYS H H 7.890 0.02 1 928 98 97 LYS HA H 3.922 0.02 1 929 98 97 LYS HB2 H 2.089 0.02 2 930 98 97 LYS HB3 H 1.758 0.02 2 931 98 97 LYS HG2 H 1.421 0.02 2 932 98 97 LYS HD2 H 2.003 0.02 2 933 98 97 LYS HE2 H 3.206 0.02 2 934 98 97 LYS CA C 56.938 0.05 1 935 98 97 LYS CB C 29.237 0.05 1 936 98 97 LYS CG C 22.300 0.05 1 937 98 97 LYS CD C 25.264 0.05 1 938 98 97 LYS CE C 40.386 0.05 1 939 98 97 LYS N N 120.978 0.05 1 940 99 98 GLU H H 8.369 0.02 1 941 99 98 GLU HA H 4.054 0.02 1 942 99 98 GLU HB2 H 2.106 0.02 2 943 99 98 GLU HG2 H 2.524 0.02 2 944 99 98 GLU HG3 H 2.230 0.02 2 945 99 98 GLU CA C 57.105 0.05 1 946 99 98 GLU CB C 27.556 0.05 1 947 99 98 GLU CG C 34.508 0.05 1 948 99 98 GLU N N 119.233 0.05 1 949 100 99 ALA H H 7.375 0.02 1 950 100 99 ALA HA H 4.363 0.02 1 951 100 99 ALA HB H 1.496 0.02 1 952 100 99 ALA CA C 52.706 0.05 1 953 100 99 ALA CB C 17.069 0.05 1 954 100 99 ALA N N 118.960 0.05 1 955 101 100 LEU H H 8.094 0.02 1 956 101 100 LEU HA H 3.997 0.02 1 957 101 100 LEU HB2 H 2.067 0.02 2 958 101 100 LEU HB3 H 1.544 0.02 2 959 101 100 LEU HG H 1.864 0.02 1 960 101 100 LEU HD1 H 0.917 0.02 2 961 101 100 LEU HD2 H 1.040 0.02 2 962 101 100 LEU CA C 55.285 0.05 1 963 101 100 LEU CB C 38.803 0.05 1 964 101 100 LEU CG C 24.517 0.05 1 965 101 100 LEU CD1 C 22.921 0.05 2 966 101 100 LEU CD2 C 19.535 0.05 2 967 101 100 LEU N N 118.008 0.05 1 968 102 101 ASP H H 8.638 0.02 1 969 102 101 ASP HA H 4.344 0.02 1 970 102 101 ASP HB2 H 2.803 0.02 2 971 102 101 ASP HB3 H 2.683 0.02 2 972 102 101 ASP CA C 54.662 0.05 1 973 102 101 ASP CB C 37.032 0.05 1 974 102 101 ASP N N 120.814 0.05 1 975 103 102 LYS H H 8.141 0.02 1 976 103 102 LYS HA H 4.141 0.02 1 977 103 102 LYS HB2 H 2.240 0.02 2 978 103 102 LYS HB3 H 1.871 0.02 2 979 103 102 LYS HG2 H 1.749 0.02 2 980 103 102 LYS HD2 H 1.737 0.02 2 981 103 102 LYS CA C 55.674 0.05 1 982 103 102 LYS CB C 28.842 0.05 1 983 103 102 LYS CG C 21.935 0.05 1 984 103 102 LYS CD C 25.260 0.05 1 985 103 102 LYS N N 120.268 0.05 1 986 104 103 ILE H H 8.128 0.02 1 987 104 103 ILE HA H 3.787 0.02 1 988 104 103 ILE HB H 1.964 0.02 1 989 104 103 ILE HG12 H 1.541 0.02 9 990 104 103 ILE HG13 H 1.339 0.02 9 991 104 103 ILE HG2 H 0.817 0.02 1 992 104 103 ILE HD1 H 0.696 0.02 1 993 104 103 ILE CA C 61.918 0.05 1 994 104 103 ILE CB C 34.744 0.05 1 995 104 103 ILE CG1 C 25.855 0.05 1 996 104 103 ILE CG2 C 15.170 0.05 1 997 104 103 ILE CD1 C 11.502 0.05 1 998 104 103 ILE N N 119.637 0.05 1 999 105 104 GLU H H 7.987 0.02 1 1000 105 104 GLU HA H 4.012 0.02 1 1001 105 104 GLU HB2 H 1.785 0.02 2 1002 105 104 GLU HG2 H 2.343 0.02 2 1003 105 104 GLU CA C 56.944 0.05 1 1004 105 104 GLU CB C 30.066 0.05 1 1005 105 104 GLU CG C 33.392 0.05 1 1006 105 104 GLU N N 121.462 0.05 1 1007 106 105 GLU H H 8.005 0.02 1 1008 106 105 GLU HA H 4.067 0.02 1 1009 106 105 GLU HB2 H 2.168 0.02 2 1010 106 105 GLU HG2 H 2.358 0.02 2 1011 106 105 GLU CA C 56.577 0.05 1 1012 106 105 GLU CB C 26.907 0.05 1 1013 106 105 GLU CG C 33.594 0.05 1 1014 106 105 GLU N N 119.239 0.05 1 1015 107 106 GLU H H 7.985 0.02 1 1016 107 106 GLU HA H 4.050 0.02 1 1017 107 106 GLU HB2 H 2.207 0.02 2 1018 107 106 GLU HB3 H 2.162 0.02 2 1019 107 106 GLU HG2 H 2.387 0.02 2 1020 107 106 GLU HG3 H 2.265 0.02 2 1021 107 106 GLU CA C 56.651 0.05 1 1022 107 106 GLU CB C 27.180 0.05 1 1023 107 106 GLU CG C 33.745 0.05 1 1024 107 106 GLU N N 118.962 0.05 1 1025 108 107 GLN H H 8.228 0.02 1 1026 108 107 GLN HA H 4.124 0.02 1 1027 108 107 GLN HB2 H 2.136 0.02 2 1028 108 107 GLN HG2 H 2.493 0.02 2 1029 108 107 GLN CA C 55.717 0.05 1 1030 108 107 GLN CB C 26.155 0.05 1 1031 108 107 GLN CG C 31.395 0.05 1 1032 108 107 GLN N N 118.273 0.05 1 1033 109 108 ASN H H 8.243 0.02 1 1034 109 108 ASN HA H 4.594 0.02 1 1035 109 108 ASN HB2 H 2.857 0.02 2 1036 109 108 ASN CA C 52.192 0.05 1 1037 109 108 ASN CB C 35.835 0.05 1 1038 109 108 ASN N N 118.328 0.05 1 1039 110 109 LYS H H 8.016 0.02 1 1040 110 109 LYS HA H 4.207 0.02 1 1041 110 109 LYS HB2 H 1.860 0.02 2 1042 110 109 LYS HG2 H 1.503 0.02 2 1043 110 109 LYS HD2 H 1.666 0.02 2 1044 110 109 LYS HE2 H 2.984 0.02 2 1045 110 109 LYS CA C 55.621 0.05 1 1046 110 109 LYS CB C 30.001 0.05 1 1047 110 109 LYS CG C 21.868 0.05 1 1048 110 109 LYS CD C 26.446 0.05 1 1049 110 109 LYS CE C 39.385 0.05 1 1050 110 109 LYS N N 120.277 0.05 1 1051 111 110 SER H H 7.958 0.02 1 1052 111 110 SER HA H 4.345 0.02 1 1053 111 110 SER HB2 H 3.909 0.02 2 1054 111 110 SER CA C 57.074 0.05 1 1055 111 110 SER CB C 60.752 0.05 1 1056 111 110 SER N N 114.275 0.05 1 1057 112 111 LYS H H 7.871 0.02 1 1058 112 111 LYS HA H 4.222 0.02 1 1059 112 111 LYS HB2 H 1.843 0.02 2 1060 112 111 LYS HG2 H 1.539 0.02 2 1061 112 111 LYS HG3 H 1.407 0.02 2 1062 112 111 LYS HD2 H 1.640 0.02 2 1063 112 111 LYS CA C 54.639 0.05 1 1064 112 111 LYS CB C 30.085 0.05 1 1065 112 111 LYS CG C 21.964 0.05 1 1066 112 111 LYS CD C 26.447 0.05 1 1067 112 111 LYS N N 122.010 0.05 1 1068 113 112 LYS H H 7.995 0.02 1 1069 113 112 LYS HA H 4.127 0.02 1 1070 113 112 LYS HB2 H 1.812 0.02 2 1071 113 112 LYS HG2 H 1.481 0.02 2 1072 113 112 LYS HD2 H 1.658 0.02 2 1073 113 112 LYS CA C 56.444 0.05 1 1074 113 112 LYS CB C 30.076 0.05 1 1075 113 112 LYS CG C 21.903 0.05 1 1076 113 112 LYS CD C 26.363 0.05 1 1077 113 112 LYS N N 120.775 0.05 1 1078 114 113 LYS H H 8.119 0.02 1 1079 114 113 LYS HA H 4.240 0.02 1 1080 114 113 LYS HB2 H 1.807 0.02 2 1081 114 113 LYS HG2 H 1.407 0.02 2 1082 114 113 LYS HD2 H 1.653 0.02 2 1083 114 113 LYS CA C 54.495 0.05 1 1084 114 113 LYS CB C 30.167 0.05 1 1085 114 113 LYS CG C 21.931 0.05 1 1086 114 113 LYS CD C 26.392 0.05 1 1087 114 113 LYS N N 121.433 0.05 1 1088 115 114 ALA H H 8.157 0.02 1 1089 115 114 ALA HA H 4.245 0.02 1 1090 115 114 ALA HB H 1.403 0.02 1 1091 115 114 ALA CA C 50.345 0.05 1 1092 115 114 ALA CB C 16.348 0.05 1 1093 115 114 ALA N N 124.112 0.05 1 1094 116 115 GLN H H 8.211 0.02 1 1095 116 115 GLN HA H 4.225 0.02 1 1096 116 115 GLN HB2 H 2.052 0.02 2 1097 116 115 GLN HG2 H 2.396 0.02 2 1098 116 115 GLN CA C 53.859 0.05 1 1099 116 115 GLN CG C 31.346 0.05 1 1100 116 115 GLN N N 119.028 0.05 1 1101 117 116 GLN H H 8.215 0.02 1 1102 117 116 GLN HA H 4.246 0.02 1 1103 117 116 GLN HB2 H 1.995 0.02 2 1104 117 116 GLN HG2 H 2.360 0.02 2 1105 117 116 GLN CA C 53.634 0.05 1 1106 117 116 GLN CB C 26.916 0.05 1 1107 117 116 GLN CG C 31.286 0.05 1 1108 117 116 GLN N N 120.522 0.05 1 1109 118 117 ALA H H 8.260 0.02 1 1110 118 117 ALA HA H 4.253 0.02 1 1111 118 117 ALA HB H 1.392 0.02 1 1112 118 117 ALA CA C 50.147 0.05 1 1113 118 117 ALA CB C 16.372 0.05 1 1114 118 117 ALA N N 124.888 0.05 1 1115 119 118 ALA H H 8.146 0.02 1 1116 119 118 ALA HA H 4.271 0.02 1 1117 119 118 ALA HB H 1.381 0.02 1 1118 119 118 ALA CA C 49.947 0.05 1 1119 119 118 ALA CB C 16.511 0.05 1 1120 119 118 ALA N N 122.893 0.05 1 1121 120 119 ALA H H 8.142 0.02 1 1122 120 119 ALA HA H 4.254 0.02 1 1123 120 119 ALA HB H 1.370 0.02 1 1124 120 119 ALA CA C 50.046 0.05 1 1125 120 119 ALA CB C 16.477 0.05 1 1126 120 119 ALA N N 122.543 0.05 1 1127 121 120 ASP H H 8.238 0.02 1 1128 121 120 ASP HA H 4.659 0.02 1 1129 121 120 ASP HB2 H 2.695 0.02 2 1130 121 120 ASP CB C 38.438 0.05 1 1131 121 120 ASP N N 119.188 0.05 1 1132 122 121 THR H H 8.062 0.02 1 1133 122 121 THR HA H 4.335 0.02 1 1134 122 121 THR HB H 4.326 0.02 1 1135 122 121 THR HG2 H 1.171 0.02 1 1136 122 121 THR CA C 59.455 0.05 1 1137 122 121 THR CB C 66.959 0.05 1 1138 122 121 THR CG2 C 18.929 0.05 1 1139 122 121 THR N N 113.480 0.05 1 1140 123 122 GLY H H 8.421 0.02 1 1141 123 122 GLY HA2 H 3.911 0.02 2 1142 123 122 GLY HA3 H 3.953 0.02 2 1143 123 122 GLY CA C 42.913 0.05 1 1144 123 122 GLY N N 110.561 0.05 1 1145 124 123 ASN H H 8.245 0.02 1 1146 124 123 ASN HA H 4.585 0.02 1 1147 124 123 ASN HB2 H 2.817 0.02 2 1148 124 123 ASN CA C 52.043 0.05 1 1149 124 123 ASN CB C 35.848 0.05 1 1150 124 123 ASN N N 118.628 0.05 1 1151 125 124 ASN H H 8.431 0.02 1 1152 125 124 ASN HA H 4.701 0.02 1 1153 125 124 ASN HB2 H 2.775 0.02 2 1154 125 124 ASN CA C 50.763 0.05 1 1155 125 124 ASN CB C 36.123 0.05 1 1156 125 124 ASN N N 119.102 0.05 1 1157 126 125 SER H H 8.248 0.02 1 1158 126 125 SER HA H 4.365 0.02 1 1159 126 125 SER HB2 H 3.864 0.02 2 1160 126 125 SER CA C 56.161 0.05 1 1161 126 125 SER CB C 61.236 0.05 1 1162 126 125 SER N N 115.698 0.05 1 1163 127 126 GLN H H 8.342 0.02 1 1164 127 126 GLN HA H 4.300 0.02 1 1165 127 126 GLN HB2 H 1.941 0.02 2 1166 127 126 GLN HG2 H 2.323 0.02 2 1167 127 126 GLN HG3 H 2.275 0.02 2 1168 127 126 GLN CA C 53.533 0.05 1 1169 127 126 GLN CB C 26.478 0.05 1 1170 127 126 GLN CG C 31.084 0.05 1 1171 127 126 GLN N N 121.582 0.05 1 1172 128 127 VAL H H 7.977 0.02 1 1173 128 127 VAL HA H 4.086 0.02 1 1174 128 127 VAL HB H 2.000 0.02 1 1175 128 127 VAL HG1 H 0.906 0.02 2 1176 128 127 VAL HG2 H 0.877 0.02 2 1177 128 127 VAL CA C 59.975 0.05 1 1178 128 127 VAL CB C 30.079 0.05 1 1179 128 127 VAL CG1 C 16.506 0.05 2 1180 128 127 VAL CG2 C 17.911 0.05 2 1181 128 127 VAL N N 119.742 0.05 1 1182 129 128 SER H H 8.235 0.02 1 1183 129 128 SER HA H 4.113 0.02 1 1184 129 128 SER HB2 H 3.816 0.02 2 1185 129 128 SER CA C 55.714 0.05 1 1186 129 128 SER CB C 61.065 0.05 1 1187 129 128 SER N N 118.017 0.05 1 1188 130 129 GLN H H 8.325 0.02 1 1189 130 129 GLN HA H 4.332 0.02 1 1190 130 129 GLN HB2 H 1.972 0.02 2 1191 130 129 GLN HG2 H 2.310 0.02 2 1192 130 129 GLN CA C 53.460 0.05 1 1193 130 129 GLN CB C 26.683 0.05 1 1194 130 129 GLN CG C 31.344 0.05 1 1195 130 129 GLN N N 121.570 0.05 1 1196 131 130 ASN H H 8.229 0.02 1 1197 131 130 ASN HA H 4.609 0.02 1 1198 131 130 ASN CA C 50.878 0.05 1 1199 131 130 ASN N N 118.250 0.05 1 1200 132 131 TYR H H 7.935 0.02 1 1201 132 131 TYR HA H 4.408 0.02 1 1202 132 131 TYR HB2 H 2.803 0.02 2 1203 132 131 TYR HE2 H 6.931 0.02 1 1204 132 131 TYR CA C 55.495 0.05 1 1205 132 131 TYR CB C 35.802 0.05 1 1206 132 131 TYR CE2 C 115.502 0.05 1 1207 132 131 TYR N N 120.277 0.05 1 stop_ save_ save_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name d-C8-PI(4,5)P2 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 1 300 . PIPO "C1'" C 62.985 0.05 . 2 300 . PIPO "1H1'" H 4.171 0.02 . 3 300 . PIPO "2H1'" H 4.344 0.02 . 4 300 . PIPO "C2'" C 71.079 0.05 . 5 300 . PIPO "H2'" H 5.224 0.02 . 6 300 . PIPO "C3'" C 63.858 0.05 . 7 300 . PIPO "1H3'" H 4.018 0.02 . 8 300 . PIPO "2H3'" H 4.021 0.02 . 9 300 . PIPO C1 C 75.622 0.05 . 10 300 . PIPO H1 H 3.910 0.02 . 11 300 . PIPO C2 C 70.788 0.05 . 12 300 . PIPO H2 H 4.187 0.02 . 13 300 . PIPO C3 C 70.439 0.05 . 14 300 . PIPO H3 H 3.630 0.02 . 15 300 . PIPO C4 C 76.903 0.05 . 16 300 . PIPO H4 H 4.319 0.02 . 17 300 . PIPO C5 C 78.417 0.05 . 18 300 . PIPO H5 H 4.016 0.02 . 19 300 . PIPO C6 C 70.963 0.05 . 20 300 . PIPO H6 H 3.918 0.02 . 21 300 . PIPO C7 C 176.135 0.05 . 22 300 . PIPO C8 C 33.917 0.05 . 23 300 . PIPO 1H8 H 2.393 0.02 . 24 300 . PIPO 2H8 H 2.393 0.02 . 25 300 . PIPO C9 C 28.195 0.05 . 26 300 . PIPO 1H9 H 1.305 0.02 . 27 300 . PIPO 2H9 H 1.305 0.02 . 28 300 . PIPO C10 C 28.195 0.05 . 29 300 . PIPO H01 H 1.296 0.02 . 30 300 . PIPO H02 H 1.296 0.02 . 31 300 . PIPO C11 C 28.195 0.05 . 32 300 . PIPO H11 H 1.296 0.02 . 33 300 . PIPO H12 H 1.296 0.02 . 34 300 . PIPO C12 C 31.005 0.05 . 35 300 . PIPO H21 H 1.135 0.02 . 36 300 . PIPO H22 H 1.135 0.02 . 37 300 . PIPO C13 C 22.009 0.05 . 38 300 . PIPO H31 H 1.035 0.02 . 39 300 . PIPO H32 H 1.035 0.02 . 40 300 . PIPO C14 C 13.324 0.05 . 41 300 . PIPO H41 H 0.934 0.02 . 42 300 . PIPO H42 H 0.934 0.02 . 43 300 . PIPO H43 H 0.934 0.02 . 44 300 . PIPO C15 C 176.541 0.05 . 45 300 . PIPO C16 C 34.006 0.05 . 46 300 . PIPO H61 H 2.178 0.02 . 47 300 . PIPO H62 H 2.178 0.02 . 48 300 . PIPO C17 C 24.452 0.05 . 49 300 . PIPO H71 H 1.605 0.02 . 50 300 . PIPO H72 H 1.605 0.02 . 51 300 . PIPO C18 C 28.195 0.05 . 52 300 . PIPO H83 H 1.305 0.02 . 53 300 . PIPO H84 H 1.305 0.02 . 54 300 . PIPO C19 C 28.195 0.05 . 55 300 . PIPO H93 H 1.296 0.02 . 56 300 . PIPO H94 H 1.296 0.02 . 57 300 . PIPO C20 C 31.005 0.05 . 58 300 . PIPO 1H20 H 1.274 0.02 . 59 300 . PIPO 2H20 H 1.274 0.02 . 60 300 . PIPO C21 C 22.010 0.05 . 61 300 . PIPO 1H21 H 1.274 0.02 . 62 300 . PIPO 2H21 H 1.274 0.02 . 63 300 . PIPO C22 C 13.504 0.05 . 64 300 . PIPO 1H22 H 0.852 0.02 . 65 300 . PIPO 2H22 H 0.852 0.02 . 66 300 . PIPO 3H22 H 0.852 0.02 . stop_ save_