data_6182 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignments and 15N spin-relaxation rates of Holo-FluA(R95K) ; _BMRB_accession_number 6182 _BMRB_flat_file_name bmr6182.str _Entry_type original _Submission_date 2004-04-12 _Accession_date 2004-04-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone 1H, 13C, and 15N chemical shift assignments and 15N spin-relaxation rates for FluA(R95K) complexed with fluorescein' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mills Jeffrey L . 2 Szyperski Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 176 "13C chemical shifts" 510 "15N chemical shifts" 176 "T1 relaxation values" 145 "T2 relaxation values" 145 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-08-27 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 5756 'complete resonance assignments of apo-protein' stop_ _Original_release_date 2004-04-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C, and 15N backbone chemical shifts and 15N spin-relaxation rates for Holo-FluA(R95K) ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mills Jeffrey . . 2 Liu Gaohua . . 3 Skerra Arne . . 4 Szyperski Thomas . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_system_FluA(R95K) _Saveframe_category molecular_system _Mol_system_name FluA(R95K) _Abbreviation_common FluA(R95K) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FluA(R95K) $FluA(R95K) '2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)-BENZOIC ACID' $FLU stop_ _System_molecular_weight 21000 _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_FluA(R95K) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FluA _Abbreviation_common FluA _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 184 _Mol_residue_sequence ; DVYHDGACPEVKPVDNFDWS QYHGKWWEVAKYPSPNGKYG KCGWAEYTPEGKSVKVSRYD VIHGKEYFMEGTAYPVGDSK IGKIYHSRTVGGYTKKTVFN VLSTDNKNYIIGYSCRYDED KKGHWDHVWVLSRSMVLTGE AKTAVENYLIGSPVVDSQKL VYSDFSEAACKVNNSNWSHP QFEK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASP 2 2 VAL 3 3 TYR 4 4 HIS 5 5 ASP 6 6 GLY 7 7 ALA 8 8 CYS 9 9 PRO 10 10 GLU 11 11 VAL 12 12 LYS 13 13 PRO 14 14 VAL 15 15 ASP 16 16 ASN 17 17 PHE 18 18 ASP 19 19 TRP 20 20 SER 21 21 GLN 22 22 TYR 23 23 HIS 24 24 GLY 25 25 LYS 26 26 TRP 27 27 TRP 28 28 GLU 29 29 VAL 30 30 ALA 31 31 LYS 32 32 TYR 33 33 PRO 34 34 SER 35 35 PRO 36 36 ASN 37 37 GLY 38 38 LYS 39 39 TYR 40 40 GLY 41 41 LYS 42 42 CYS 43 43 GLY 44 44 TRP 45 45 ALA 46 46 GLU 47 47 TYR 48 48 THR 49 49 PRO 50 50 GLU 51 51 GLY 52 52 LYS 53 53 SER 54 54 VAL 55 55 LYS 56 56 VAL 57 57 SER 58 58 ARG 59 59 TYR 60 60 ASP 61 61 VAL 62 62 ILE 63 63 HIS 64 64 GLY 65 65 LYS 66 66 GLU 67 67 TYR 68 68 PHE 69 69 MET 70 70 GLU 71 71 GLY 72 72 THR 73 73 ALA 74 74 TYR 75 75 PRO 76 76 VAL 77 77 GLY 78 78 ASP 79 79 SER 80 80 LYS 81 81 ILE 82 82 GLY 83 83 LYS 84 84 ILE 85 85 TYR 86 86 HIS 87 87 SER 88 88 ARG 89 89 THR 90 90 VAL 91 91 GLY 92 92 GLY 93 93 TYR 94 94 THR 95 95 LYS 96 96 LYS 97 97 THR 98 98 VAL 99 99 PHE 100 100 ASN 101 101 VAL 102 102 LEU 103 103 SER 104 104 THR 105 105 ASP 106 106 ASN 107 107 LYS 108 108 ASN 109 109 TYR 110 110 ILE 111 111 ILE 112 112 GLY 113 113 TYR 114 114 SER 115 115 CYS 116 116 ARG 117 117 TYR 118 118 ASP 119 119 GLU 120 120 ASP 121 121 LYS 122 122 LYS 123 123 GLY 124 124 HIS 125 125 TRP 126 126 ASP 127 127 HIS 128 128 VAL 129 129 TRP 130 130 VAL 131 131 LEU 132 132 SER 133 133 ARG 134 134 SER 135 135 MET 136 136 VAL 137 137 LEU 138 138 THR 139 139 GLY 140 140 GLU 141 141 ALA 142 142 LYS 143 143 THR 144 144 ALA 145 145 VAL 146 146 GLU 147 147 ASN 148 148 TYR 149 149 LEU 150 150 ILE 151 151 GLY 152 152 SER 153 153 PRO 154 154 VAL 155 155 VAL 156 156 ASP 157 157 SER 158 158 GLN 159 159 LYS 160 160 LEU 161 161 VAL 162 162 TYR 163 163 SER 164 164 ASP 165 165 PHE 166 166 SER 167 167 GLU 168 168 ALA 169 169 ALA 170 170 CYS 171 171 LYS 172 172 VAL 173 173 ASN 174 174 ASN 175 175 SER 176 176 ASN 177 177 TRP 178 178 SER 179 179 HIS 180 180 PRO 181 181 GLN 182 182 PHE 183 183 GLU 184 184 LYS stop_ _Sequence_homology_query_date 2010-09-19 _Sequence_homology_query_revised_last_date 2010-07-24 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 5756 'fluorescein-bind lipocalin' 100.00 184 100.00 100.00 7.33e-104 PDB 1N0S 'Engineered Lipocalin Flua In Complex With Fluorescein' 100.00 184 99.46 100.00 1.04e-103 PDB 1T0V 'Nmr Solution Structure Of The Engineered Lipocalin Flua(R95k) Northeast Structural Genomics Target Or17' 100.00 184 100.00 100.00 7.33e-104 stop_ save_ ############# # Ligands # ############# save_FLU _Saveframe_category ligand _Mol_type non-polymer _Name_common "FLU (2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)-BENZOIC ACID)" _BMRB_code . _PDB_code FLU _Molecular_mass 332.306 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 14:50:53 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? O1 O1 O . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? O2 O2 O . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O3 O3 O . 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 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? HO1 HO1 H . 0 . ? H2 H2 H . 0 . ? H5 H5 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H15 H15 H . 0 . ? H16 H16 H . 0 . ? H17 H17 H . 0 . ? H18 H18 H . 0 . ? HO5 HO5 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 O1 ? ? DOUB C1 C2 ? ? SING C1 C13 ? ? SING O1 HO1 ? ? SING C2 C3 ? ? SING C2 H2 ? ? SING C3 O2 ? ? DOUB C3 C11 ? ? SING O2 C4 ? ? DOUB C4 C5 ? ? SING C4 C9 ? ? SING C5 C6 ? ? SING C5 H5 ? ? DOUB C6 O3 ? ? SING C6 C7 ? ? DOUB C7 C8 ? ? SING C7 H7 ? ? SING C8 C9 ? ? SING C8 H8 ? ? DOUB C9 C10 ? ? SING C10 C11 ? ? SING C10 C14 ? ? SING C11 C12 ? ? DOUB C12 C13 ? ? SING C12 H12 ? ? SING C13 H13 ? ? DOUB C14 C15 ? ? SING C14 C19 ? ? SING C15 C16 ? ? SING C15 H15 ? ? DOUB C16 C17 ? ? SING C16 H16 ? ? SING C17 C18 ? ? SING C17 H17 ? ? DOUB C18 C19 ? ? SING C18 H18 ? ? SING C19 C20 ? ? DOUB C20 O4 ? ? SING C20 O5 ? ? SING O5 HO5 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FluA(R95K) 'cabbage butterfly' 7116 Eukaryota Metazoa Pieris brassicae 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 $FluA(R95K) 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_U-13C_15N_FluA(R95K) _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FluA(R95K) 700 uM '[U-13C; U-15N]' 'sodium chloride' 150 mM . 'sodium phosphate' 10 mM . EDTA 200 uM . benzamidine 50 mM . stop_ save_ save_sample_50%_2H_U-15N_FluA(R95K) _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FluA(R95K) 700 uM '[U-50% 2H; U-15N]' 'sodium chloride' 150 mM . 'sodium phosphate' 10 mM . EDTA 200 uM . benzamidine 50 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_SUNY_Buffalo_600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_SUNY_Buffalo_750 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_[15N,_1H]-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '[15N, 1H]-HSQC' _Sample_label . save_ save_HNNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNNCO _Sample_label . save_ save_HNNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNNCA _Sample_label . save_ save_HNN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNN(CO)CA _Sample_label . save_ save_HNNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNNCACB _Sample_label . save_ save_HNN(CO)CACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNN(CO)CACB _Sample_label . save_ save_15N{1H}-NOE_7 _Saveframe_category NMR_applied_experiment _Experiment_name 15N{1H}-NOE _Sample_label . save_ save_15N_T1_8 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T1' _Sample_label . save_ save_15N_T2_9 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T2' _Sample_label . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 6.4 0.2 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_FluA(R95)_chemical_shift_reference _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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_FluA(R95K)_Backbone_1H_13C_15N_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '[15N, 1H]-HSQC' HNNCO HNNCA HNN(CO)CA HNNCACB HNN(CO)CACB stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $FluA(R95)_chemical_shift_reference _Mol_system_component_name FluA(R95K) _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 1 1 ASP CA C 53.1 0.1 1 2 1 1 ASP CB C 40.5 0.1 1 3 1 1 ASP C C 172.1 0.1 1 4 2 2 VAL N N 120.0 0.2 1 5 2 2 VAL H H 9.73 0.01 1 6 2 2 VAL CA C 61.2 0.1 1 7 2 2 VAL CB C 35.7 0.1 1 8 2 2 VAL C C 173.5 0.1 1 9 3 3 TYR N N 128.1 0.2 1 10 3 3 TYR H H 8.23 0.01 1 11 3 3 TYR CA C 57.6 0.1 1 12 3 3 TYR CB C 38.4 0.1 1 13 3 3 TYR C C 174.8 0.1 1 14 4 4 HIS N N 123.6 0.2 1 15 4 4 HIS H H 7.64 0.01 1 16 4 4 HIS CA C 53.3 0.1 1 17 4 4 HIS CB C 32.7 0.1 1 18 4 4 HIS C C 172.0 0.1 1 19 5 5 ASP N N 119.9 0.2 1 20 5 5 ASP H H 8.24 0.01 1 21 5 5 ASP CA C 55.4 0.1 1 22 5 5 ASP CB C 42.3 0.1 1 23 5 5 ASP C C 176.9 0.1 1 24 6 6 GLY N N 107.7 0.2 1 25 6 6 GLY H H 8.34 0.01 1 26 6 6 GLY CA C 44.8 0.1 1 27 6 6 GLY C C 175.3 0.1 1 28 7 7 ALA N N 123.2 0.2 1 29 7 7 ALA H H 8.48 0.01 1 30 7 7 ALA CA C 51.9 0.1 1 31 7 7 ALA CB C 19.5 0.1 1 32 7 7 ALA C C 178.0 0.1 1 33 8 8 CYS N N 116.4 0.2 1 34 8 8 CYS H H 8.17 0.01 1 35 8 8 CYS CA C 56.1 0.1 1 36 8 8 CYS CB C 41.6 0.1 1 37 9 9 PRO CA C 62.0 0.1 1 38 9 9 PRO CB C 32.0 0.1 1 39 9 9 PRO C C 175.8 0.1 1 40 10 10 GLU N N 120.9 0.2 1 41 10 10 GLU H H 8.31 0.01 1 42 10 10 GLU CA C 56.2 0.1 1 43 10 10 GLU CB C 29.5 0.1 1 44 10 10 GLU C C 176.1 0.1 1 45 11 11 VAL N N 120.1 0.2 1 46 11 11 VAL H H 8.07 0.01 1 47 11 11 VAL CA C 59.7 0.1 1 48 11 11 VAL CB C 34.5 0.1 1 49 11 11 VAL C C 174.2 0.1 1 50 12 12 LYS N N 125.4 0.2 1 51 12 12 LYS H H 8.51 0.01 1 52 12 12 LYS CA C 52.2 0.1 1 53 12 12 LYS CB C 33.2 0.1 1 54 13 13 PRO CA C 61.4 0.1 1 55 13 13 PRO CB C 33.4 0.1 1 56 13 13 PRO C C 176.9 0.1 1 57 14 14 VAL N N 110.9 0.2 1 58 14 14 VAL H H 7.86 0.01 1 59 14 14 VAL CA C 62.1 0.1 1 60 14 14 VAL CB C 32.2 0.1 1 61 14 14 VAL C C 174.9 0.1 1 62 15 15 ASP N N 117.3 0.2 1 63 15 15 ASP H H 8.16 0.01 1 64 15 15 ASP CA C 52.8 0.1 1 65 15 15 ASP CB C 41.3 0.1 1 66 15 15 ASP C C 175.8 0.1 1 67 16 16 ASN N N 119.1 0.2 1 68 16 16 ASN H H 7.82 0.01 1 69 16 16 ASN CA C 51.5 0.1 1 70 16 16 ASN CB C 38.5 0.1 1 71 16 16 ASN C C 176.3 0.1 1 72 17 17 PHE N N 125.8 0.2 1 73 17 17 PHE H H 9.90 0.01 1 74 17 17 PHE CA C 59.8 0.1 1 75 17 17 PHE CB C 38.5 0.1 1 76 17 17 PHE C C 174.8 0.1 1 77 18 18 ASP N N 125.4 0.2 1 78 18 18 ASP H H 7.44 0.01 1 79 18 18 ASP CA C 51.3 0.1 1 80 18 18 ASP CB C 39.8 0.1 1 81 18 18 ASP C C 174.9 0.1 1 82 19 19 TRP N N 125.8 0.2 1 83 19 19 TRP H H 8.63 0.01 1 84 19 19 TRP CA C 59.9 0.1 1 85 19 19 TRP CB C 29.6 0.1 1 86 19 19 TRP NE1 N 129.5 0.2 1 87 19 19 TRP HE1 H 9.92 0.01 1 88 19 19 TRP C C 177.1 0.1 1 89 20 20 SER N N 112.7 0.2 1 90 20 20 SER H H 8.14 0.01 1 91 20 20 SER CA C 61.0 0.1 1 92 20 20 SER CB C 62.7 0.1 1 93 20 20 SER C C 175.6 0.1 1 94 21 21 GLN N N 119.0 0.2 1 95 21 21 GLN H H 7.58 0.01 1 96 21 21 GLN CA C 55.5 0.1 1 97 21 21 GLN CB C 27.9 0.1 1 98 21 21 GLN C C 175.6 0.1 1 99 22 22 TYR N N 123.0 0.2 1 100 22 22 TYR H H 7.13 0.01 1 101 22 22 TYR CA C 53.2 0.1 1 102 22 22 TYR CB C 35.8 0.1 1 103 22 22 TYR C C 173.0 0.1 1 104 23 23 HIS N N 116.8 0.2 1 105 23 23 HIS H H 8.14 0.01 1 106 23 23 HIS CA C 56.0 0.1 1 107 23 23 HIS CB C 32.4 0.1 1 108 23 23 HIS C C 175.4 0.1 1 109 24 24 GLY N N 112.7 0.2 1 110 24 24 GLY H H 8.83 0.01 1 111 24 24 GLY CA C 45.9 0.1 1 112 24 24 GLY C C 172.1 0.1 1 113 25 25 LYS N N 121.4 0.2 1 114 25 25 LYS H H 8.41 0.01 1 115 25 25 LYS CA C 56.2 0.1 1 116 25 25 LYS CB C 34.6 0.1 1 117 26 26 TRP NE1 N 127.0 0.2 1 118 26 26 TRP HE1 H 9.11 0.01 1 119 27 27 TRP N N 122.9 0.2 1 120 27 27 TRP H H 5.24 0.01 1 121 27 27 TRP CA C 57.1 0.1 1 122 27 27 TRP C C 176.7 0.1 1 123 28 28 GLU N N 126.3 0.2 1 124 28 28 GLU H H 9.47 0.01 1 125 28 28 GLU CA C 55.6 0.1 1 126 28 28 GLU CB C 29.5 0.1 1 127 28 28 GLU C C 174.8 0.1 1 128 29 29 VAL N N 121.4 0.2 1 129 29 29 VAL H H 8.60 0.01 1 130 29 29 VAL CA C 64.0 0.1 1 131 29 29 VAL CB C 32.4 0.1 1 132 29 29 VAL C C 175.8 0.1 1 133 30 30 ALA N N 119.7 0.2 1 134 30 30 ALA H H 8.09 0.01 1 135 30 30 ALA CA C 51.2 0.1 1 136 30 30 ALA CB C 21.8 0.1 1 137 30 30 ALA C C 174.6 0.1 1 138 31 31 LYS N N 112.2 0.2 1 139 31 31 LYS H H 8.03 0.01 1 140 31 31 LYS CA C 55.8 0.1 1 141 31 31 LYS CB C 34.1 0.1 1 142 31 31 LYS C C 176.5 0.1 1 143 32 32 TYR N N 117.8 0.2 1 144 32 32 TYR H H 7.30 0.01 1 145 32 32 TYR CA C 52.7 0.1 1 146 32 32 TYR CB C 36.3 0.1 1 147 33 33 PRO CA C 61.7 0.1 1 148 33 33 PRO CB C 32.6 0.1 1 149 33 33 PRO C C 174.2 0.1 1 150 34 34 SER N N 112.3 0.2 1 151 34 34 SER H H 6.41 0.01 1 152 34 34 SER CA C 57.2 0.1 1 153 34 34 SER CB C 64.9 0.1 1 154 35 35 PRO CA C 64.0 0.1 1 155 35 35 PRO C C 176.8 0.1 1 156 36 36 ASN N N 115.6 0.2 1 157 36 36 ASN H H 8.89 0.01 1 158 36 36 ASN CA C 53.8 0.1 1 159 36 36 ASN CB C 37.7 0.1 1 160 36 36 ASN C C 175.5 0.1 1 161 37 37 GLY N N 105.2 0.2 1 162 37 37 GLY H H 8.63 0.01 1 163 37 37 GLY CA C 46.1 0.1 1 164 37 37 GLY C C 175.1 0.1 1 165 38 38 LYS N N 121.8 0.2 1 166 38 38 LYS H H 7.40 0.01 1 167 38 38 LYS CA C 55.1 0.1 1 168 38 38 LYS CB C 30.4 0.1 1 169 38 38 LYS C C 173.8 0.1 1 170 39 39 TYR N N 117.5 0.2 1 171 39 39 TYR H H 7.95 0.01 1 172 39 39 TYR CA C 56.3 0.1 1 173 39 39 TYR CB C 39.8 0.1 1 174 39 39 TYR C C 173.1 0.1 1 175 40 40 GLY N N 110.9 0.2 1 176 40 40 GLY H H 9.13 0.01 1 177 40 40 GLY CA C 44.2 0.1 1 178 40 40 GLY C C 174.0 0.1 1 179 41 41 LYS N N 119.1 0.2 1 180 41 41 LYS H H 8.23 0.01 1 181 41 41 LYS CA C 54.6 0.1 1 182 41 41 LYS CB C 34.9 0.1 1 183 41 41 LYS C C 174.4 0.1 1 184 42 42 CYS N N 121.8 0.2 1 185 42 42 CYS H H 9.48 0.01 1 186 42 42 CYS CA C 57.9 0.1 1 187 42 42 CYS C C 171.6 0.1 1 188 43 43 GLY N N 112.2 0.2 1 189 43 43 GLY H H 8.76 0.01 1 190 43 43 GLY CA C 46.3 0.1 1 191 43 43 GLY C C 173.6 0.1 1 192 44 44 TRP N N 115.5 0.2 1 193 44 44 TRP H H 8.55 0.01 1 194 44 44 TRP CA C 56.8 0.1 1 195 44 44 TRP CB C 31.3 0.1 1 196 44 44 TRP NE1 N 131.1 0.2 1 197 44 44 TRP HE1 H 9.82 0.01 1 198 44 44 TRP C C 172.4 0.1 1 199 45 45 ALA N N 120.9 0.2 1 200 45 45 ALA H H 9.63 0.01 1 201 45 45 ALA CA C 50.5 0.1 1 202 45 45 ALA CB C 22.5 0.1 1 203 45 45 ALA C C 174.8 0.1 1 204 46 46 GLU N N 120.0 0.2 1 205 46 46 GLU H H 8.84 0.01 1 206 46 46 GLU CA C 54.6 0.1 1 207 46 46 GLU CB C 33.2 0.1 1 208 46 46 GLU C C 175.6 0.1 1 209 47 47 TYR N N 124.5 0.2 1 210 47 47 TYR H H 8.69 0.01 1 211 47 47 TYR CA C 56.3 0.1 1 212 47 47 TYR CB C 41.2 0.1 1 213 47 47 TYR C C 177.2 0.1 1 214 48 48 THR N N 120.0 0.2 1 215 48 48 THR H H 9.03 0.01 1 216 48 48 THR CA C 59.4 0.1 1 217 48 48 THR CB C 71.0 0.1 1 218 49 49 PRO CA C 63.9 0.1 1 219 49 49 PRO CB C 32.9 0.1 1 220 49 49 PRO C C 176.0 0.1 1 221 50 50 GLU N N 124.9 0.2 1 222 50 50 GLU H H 8.66 0.01 1 223 50 50 GLU CA C 55.6 0.1 1 224 50 50 GLU CB C 31.0 0.1 1 225 50 50 GLU C C 175.8 0.1 1 226 51 51 GLY N N 114.8 0.2 1 227 51 51 GLY H H 8.80 0.01 1 228 51 51 GLY CA C 46.9 0.1 1 229 51 51 GLY C C 175.3 0.1 1 230 52 52 LYS N N 127.6 0.2 1 231 52 52 LYS H H 8.98 0.01 1 232 52 52 LYS CA C 56.9 0.1 1 233 52 52 LYS CB C 32.5 0.1 1 234 52 52 LYS C C 175.6 0.1 1 235 53 53 SER N N 112.3 0.2 1 236 53 53 SER H H 7.94 0.01 1 237 53 53 SER CA C 56.9 0.1 1 238 53 53 SER CB C 66.4 0.1 1 239 53 53 SER C C 173.9 0.1 1 240 54 54 VAL N N 119.1 0.2 1 241 54 54 VAL H H 9.61 0.01 1 242 54 54 VAL CA C 61.1 0.1 1 243 54 54 VAL CB C 36.1 0.1 1 244 54 54 VAL C C 174.4 0.1 1 245 55 55 LYS N N 126.7 0.2 1 246 55 55 LYS H H 8.92 0.01 1 247 55 55 LYS CA C 56.3 0.1 1 248 55 55 LYS CB C 32.7 0.1 1 249 55 55 LYS C C 175.3 0.1 1 250 56 56 VAL N N 127.2 0.2 1 251 56 56 VAL H H 9.00 0.01 1 252 56 56 VAL CA C 60.9 0.1 1 253 56 56 VAL CB C 33.2 0.1 1 254 56 56 VAL C C 174.7 0.1 1 255 57 57 SER N N 123.6 0.2 1 256 57 57 SER H H 8.45 0.01 1 257 57 57 SER CA C 56.8 0.1 1 258 57 57 SER CB C 63.6 0.1 1 259 57 57 SER C C 172.8 0.1 1 260 58 58 ARG N N 125.4 0.2 1 261 58 58 ARG H H 8.56 0.01 1 262 58 58 ARG CA C 54.7 0.1 1 263 58 58 ARG C C 172.9 0.1 1 264 59 59 TYR N N 125.4 0.2 1 265 59 59 TYR H H 8.36 0.01 1 266 59 59 TYR CA C 55.6 0.1 1 267 59 59 TYR C C 174.5 0.1 1 268 60 60 ASP N N 123.2 0.2 1 269 60 60 ASP H H 7.99 0.01 1 270 60 60 ASP CA C 53.1 0.1 1 271 60 60 ASP C C 174.6 0.1 1 272 61 61 VAL N N 121.3 0.2 1 273 61 61 VAL H H 8.43 0.01 1 274 61 61 VAL CA C 61.9 0.1 1 275 61 61 VAL CB C 33.4 0.1 1 276 61 61 VAL C C 177.1 0.1 1 277 62 62 ILE N N 128.1 0.2 1 278 62 62 ILE H H 9.26 0.01 1 279 62 62 ILE CA C 61.1 0.1 1 280 62 62 ILE CB C 39.8 0.1 1 281 62 62 ILE C C 176.0 0.1 1 282 63 63 HIS N N 129.0 0.2 1 283 63 63 HIS H H 9.82 0.01 1 284 63 63 HIS CA C 56.2 0.1 1 285 63 63 HIS CB C 28.2 0.1 1 286 63 63 HIS C C 175.6 0.1 1 287 64 64 GLY N N 102.9 0.2 1 288 64 64 GLY H H 8.37 0.01 1 289 64 64 GLY CA C 45.5 0.1 1 290 64 64 GLY C C 172.8 0.1 1 291 65 65 LYS N N 120.5 0.2 1 292 65 65 LYS H H 7.79 0.01 1 293 65 65 LYS CA C 54.3 0.1 1 294 65 65 LYS CB C 35.1 0.1 1 295 65 65 LYS C C 174.3 0.1 1 296 66 66 GLU N N 122.2 0.2 1 297 66 66 GLU H H 8.58 0.01 1 298 66 66 GLU CA C 56.3 0.1 1 299 66 66 GLU CB C 31.7 0.1 1 300 66 66 GLU C C 175.0 0.1 1 301 67 67 TYR N N 124.0 0.2 1 302 67 67 TYR H H 8.71 0.01 1 303 67 67 TYR CA C 57.7 0.1 1 304 67 67 TYR CB C 40.6 0.1 1 305 67 67 TYR C C 173.0 0.1 1 306 68 68 PHE N N 120.8 0.2 1 307 68 68 PHE H H 8.20 0.01 1 308 68 68 PHE CA C 55.8 0.1 1 309 68 68 PHE CB C 41.7 0.1 1 310 69 69 MET CA C 55.8 0.1 1 311 69 69 MET C C 175.1 0.1 1 312 70 70 GLU N N 125.8 0.2 1 313 70 70 GLU H H 8.81 0.01 1 314 70 70 GLU CA C 54.4 0.1 1 315 70 70 GLU CB C 33.2 0.1 1 316 70 70 GLU C C 175.8 0.1 1 317 71 71 GLY N N 109.6 0.2 1 318 71 71 GLY H H 8.34 0.01 1 319 71 71 GLY CA C 45.1 0.1 1 320 71 71 GLY C C 171.7 0.1 1 321 72 72 THR N N 115.9 0.2 1 322 72 72 THR H H 8.79 0.01 1 323 72 72 THR CA C 61.4 0.1 1 324 72 72 THR CB C 71.8 0.1 1 325 72 72 THR C C 172.3 0.1 1 326 73 73 ALA N N 127.2 0.2 1 327 73 73 ALA H H 9.85 0.01 1 328 73 73 ALA CA C 50.2 0.1 1 329 73 73 ALA CB C 22.8 0.1 1 330 73 73 ALA C C 177.0 0.1 1 331 74 74 TYR N N 117.2 0.2 1 332 74 74 TYR H H 8.45 0.01 1 333 74 74 TYR CA C 55.3 0.1 1 334 74 74 TYR CB C 37.5 0.1 1 335 75 75 PRO CA C 63.5 0.1 1 336 75 75 PRO CB C 31.6 0.1 1 337 75 75 PRO C C 176.2 0.1 1 338 76 76 VAL N N 120.9 0.2 1 339 76 76 VAL H H 7.76 0.01 1 340 76 76 VAL CA C 65.0 0.1 1 341 76 76 VAL CB C 32.1 0.1 1 342 76 76 VAL C C 177.1 0.1 1 343 77 77 GLY N N 108.7 0.2 1 344 77 77 GLY H H 8.44 0.01 1 345 77 77 GLY CA C 45.1 0.1 1 346 77 77 GLY C C 172.7 0.1 1 347 78 78 ASP N N 130.0 0.2 1 348 78 78 ASP H H 8.68 0.01 1 349 78 78 ASP CA C 55.1 0.1 1 350 78 78 ASP CB C 42.5 0.1 1 351 78 78 ASP C C 178.9 0.1 1 352 79 79 SER N N 124.1 0.2 1 353 79 79 SER H H 8.80 0.01 1 354 79 79 SER CA C 61.0 0.1 1 355 79 79 SER CB C 63.1 0.1 1 356 79 79 SER C C 174.3 0.1 1 357 80 80 LYS N N 118.6 0.2 1 358 80 80 LYS H H 8.27 0.01 1 359 80 80 LYS CA C 57.0 0.1 1 360 80 80 LYS CB C 32.6 0.1 1 361 80 80 LYS C C 177.6 0.1 1 362 81 81 ILE N N 116.7 0.2 1 363 81 81 ILE H H 7.59 0.01 1 364 81 81 ILE CA C 58.6 0.1 1 365 81 81 ILE CB C 36.6 0.1 1 366 81 81 ILE C C 179.2 0.1 1 367 82 82 GLY N N 114.9 0.2 1 368 82 82 GLY H H 9.19 0.01 1 369 82 82 GLY CA C 48.2 0.1 1 370 82 82 GLY C C 172.7 0.1 1 371 83 83 LYS N N 127.2 0.2 1 372 83 83 LYS H H 8.57 0.01 1 373 83 83 LYS CA C 56.0 0.1 1 374 83 83 LYS CB C 34.5 0.1 1 375 83 83 LYS C C 175.0 0.1 1 376 84 84 ILE N N 129.1 0.2 1 377 84 84 ILE H H 8.40 0.01 1 378 84 84 ILE CA C 61.2 0.1 1 379 84 84 ILE CB C 41.7 0.1 1 380 84 84 ILE C C 172.9 0.1 1 381 85 85 TYR N N 122.7 0.2 1 382 85 85 TYR H H 8.97 0.01 1 383 85 85 TYR CA C 57.9 0.1 1 384 85 85 TYR CB C 39.7 0.1 1 385 85 85 TYR C C 175.9 0.1 1 386 86 86 HIS N N 119.9 0.2 1 387 86 86 HIS H H 9.50 0.01 1 388 86 86 HIS CA C 56.4 0.1 1 389 86 86 HIS CB C 34.0 0.1 1 390 86 86 HIS C C 174.4 0.1 1 391 87 87 SER N N 121.3 0.2 1 392 87 87 SER H H 9.00 0.01 1 393 87 87 SER CA C 56.3 0.1 1 394 87 87 SER CB C 65.2 0.1 1 395 87 87 SER C C 172.8 0.1 1 396 88 88 ARG N N 124.0 0.2 1 397 88 88 ARG H H 8.46 0.01 1 398 88 88 ARG CA C 54.8 0.1 1 399 88 88 ARG CB C 34.0 0.1 1 400 88 88 ARG C C 174.6 0.1 1 401 89 89 THR N N 122.4 0.2 1 402 89 89 THR H H 9.02 0.01 1 403 89 89 THR CA C 61.8 0.1 1 404 89 89 THR CB C 69.9 0.1 1 405 89 89 THR C C 173.8 0.1 1 406 90 90 VAL N N 127.1 0.2 1 407 90 90 VAL H H 8.83 0.01 1 408 90 90 VAL CA C 61.4 0.1 1 409 90 90 VAL CB C 34.4 0.1 1 410 90 90 VAL C C 176.8 0.1 1 411 91 91 GLY N N 118.2 0.2 1 412 91 91 GLY H H 9.26 0.01 1 413 91 91 GLY CA C 47.1 0.1 1 414 91 91 GLY C C 175.1 0.1 1 415 92 92 GLY N N 106.0 0.2 1 416 92 92 GLY H H 8.43 0.01 1 417 92 92 GLY CA C 44.8 0.1 1 418 92 92 GLY C C 173.3 0.1 1 419 93 93 TYR N N 120.6 0.2 1 420 93 93 TYR H H 7.83 0.01 1 421 93 93 TYR CA C 56.8 0.1 1 422 93 93 TYR CB C 40.7 0.1 1 423 93 93 TYR C C 174.6 0.1 1 424 94 94 THR N N 121.7 0.2 1 425 94 94 THR H H 8.70 0.01 1 426 94 94 THR CA C 62.5 0.1 1 427 94 94 THR CB C 69.8 0.1 1 428 94 94 THR C C 173.3 0.1 1 429 95 95 LYS N N 128.6 0.2 1 430 95 95 LYS H H 9.06 0.01 1 431 95 95 LYS CA C 55.0 0.1 1 432 95 95 LYS CB C 34.6 0.1 1 433 95 95 LYS C C 174.9 0.1 1 434 96 96 LYS N N 128.6 0.2 1 435 96 96 LYS H H 8.96 0.01 1 436 96 96 LYS CA C 55.1 0.1 1 437 96 96 LYS CB C 34.8 0.1 1 438 96 96 LYS C C 176.1 0.1 1 439 97 97 THR N N 121.3 0.2 1 440 97 97 THR H H 9.90 0.01 1 441 97 97 THR CA C 61.4 0.1 1 442 97 97 THR CB C 71.9 0.1 1 443 97 97 THR C C 173.3 0.1 1 444 98 98 VAL N N 125.4 0.2 1 445 98 98 VAL H H 9.04 0.01 1 446 98 98 VAL CA C 62.3 0.1 1 447 98 98 VAL CB C 33.4 0.1 1 448 98 98 VAL C C 176.1 0.1 1 449 99 99 PHE N N 126.3 0.2 1 450 99 99 PHE H H 9.86 0.01 1 451 99 99 PHE CA C 55.9 0.1 1 452 99 99 PHE CB C 42.7 0.1 1 453 99 99 PHE C C 171.0 0.1 1 454 100 100 ASN N N 115.5 0.2 1 455 100 100 ASN H H 9.34 0.01 1 456 100 100 ASN CA C 51.4 0.1 1 457 100 100 ASN CB C 45.1 0.1 1 458 100 100 ASN C C 174.4 0.1 1 459 101 101 VAL N N 121.4 0.2 1 460 101 101 VAL H H 9.01 0.01 1 461 101 101 VAL CA C 62.1 0.1 1 462 101 101 VAL CB C 32.0 0.1 1 463 101 101 VAL C C 175.4 0.1 1 464 102 102 LEU N N 125.2 0.2 1 465 102 102 LEU H H 8.48 0.01 1 466 102 102 LEU CA C 55.2 0.1 1 467 102 102 LEU CB C 41.9 0.1 1 468 102 102 LEU C C 177.3 0.1 1 469 103 103 SER N N 107.7 0.2 1 470 103 103 SER H H 6.83 0.01 1 471 103 103 SER CA C 57.0 0.1 1 472 103 103 SER CB C 63.5 0.1 1 473 103 103 SER C C 172.4 0.1 1 474 104 104 THR N N 120.9 0.2 1 475 104 104 THR H H 8.46 0.01 1 476 104 104 THR CA C 61.3 0.1 1 477 104 104 THR CB C 68.3 0.1 1 478 104 104 THR C C 170.0 0.1 1 479 105 105 ASP N N 123.5 0.2 1 480 105 105 ASP H H 6.83 0.01 1 481 105 105 ASP CA C 52.7 0.1 1 482 105 105 ASP CB C 40.9 0.1 1 483 105 105 ASP C C 176.5 0.1 1 484 106 106 ASN N N 115.0 0.2 1 485 106 106 ASN H H 9.54 0.01 1 486 106 106 ASN CA C 55.0 0.1 1 487 106 106 ASN CB C 38.5 0.1 1 488 106 106 ASN C C 174.3 0.1 1 489 107 107 LYS N N 113.2 0.2 1 490 107 107 LYS H H 8.00 0.01 1 491 107 107 LYS CA C 59.3 0.1 1 492 107 107 LYS CB C 36.9 0.1 1 493 108 108 ASN N N 118.1 0.2 1 494 108 108 ASN H H 11.01 0.01 1 495 108 108 ASN CA C 55.4 0.1 1 496 108 108 ASN CB C 42.7 0.1 1 497 108 108 ASN C C 175.2 0.1 1 498 109 109 TYR N N 116.7 0.2 1 499 109 109 TYR H H 8.61 0.01 1 500 109 109 TYR CA C 57.5 0.1 1 501 109 109 TYR CB C 42.5 0.1 1 502 109 109 TYR C C 173.0 0.1 1 503 110 110 ILE N N 122.7 0.2 1 504 110 110 ILE H H 9.17 0.01 1 505 110 110 ILE CA C 62.4 0.1 1 506 110 110 ILE CB C 45.2 0.1 1 507 110 110 ILE C C 174.2 0.1 1 508 111 111 ILE N N 124.9 0.2 1 509 111 111 ILE H H 8.59 0.01 1 510 111 111 ILE CA C 60.9 0.1 1 511 111 111 ILE CB C 39.0 0.1 1 512 111 111 ILE C C 174.6 0.1 1 513 112 112 GLY N N 116.9 0.2 1 514 112 112 GLY H H 8.58 0.01 1 515 112 112 GLY CA C 41.8 0.1 1 516 112 112 GLY C C 169.8 0.1 1 517 113 113 TYR N N 117.9 0.2 1 518 113 113 TYR H H 7.82 0.01 1 519 113 113 TYR CA C 56.0 0.1 1 520 113 113 TYR CB C 44.4 0.1 1 521 113 113 TYR C C 174.1 0.1 1 522 114 114 SER N N 122.2 0.2 1 523 114 114 SER H H 8.46 0.01 1 524 114 114 SER CA C 56.4 0.1 1 525 114 114 SER CB C 67.1 0.1 1 526 114 114 SER C C 170.9 0.1 1 527 115 115 CYS N N 120.1 0.2 1 528 115 115 CYS H H 8.68 0.01 1 529 115 115 CYS CA C 56.4 0.1 1 530 115 115 CYS CB C 45.5 0.1 1 531 115 115 CYS C C 172.9 0.1 1 532 116 116 ARG N N 130.0 0.2 1 533 116 116 ARG H H 9.20 0.01 1 534 116 116 ARG CA C 54.6 0.1 1 535 116 116 ARG CB C 33.2 0.1 1 536 116 116 ARG C C 174.3 0.1 1 537 117 117 TYR N N 126.8 0.2 1 538 117 117 TYR H H 9.32 0.01 1 539 117 117 TYR CA C 58.5 0.1 1 540 117 117 TYR CB C 40.2 0.1 1 541 118 118 ASP CA C 52.8 0.1 1 542 118 118 ASP CB C 43.1 0.1 1 543 118 118 ASP C C 175.4 0.1 1 544 119 119 GLU N N 124.0 0.2 1 545 119 119 GLU H H 8.89 0.01 1 546 119 119 GLU CA C 58.8 0.1 1 547 119 119 GLU CB C 29.9 0.1 1 548 119 119 GLU C C 177.5 0.1 1 549 120 120 ASP N N 117.7 0.2 1 550 120 120 ASP H H 8.32 0.01 1 551 120 120 ASP CA C 56.4 0.1 1 552 120 120 ASP CB C 41.2 0.1 1 553 120 120 ASP C C 177.4 0.1 1 554 121 121 LYS N N 116.7 0.2 1 555 121 121 LYS H H 7.69 0.01 1 556 121 121 LYS CA C 56.3 0.1 1 557 121 121 LYS C C 176.2 0.1 1 558 122 122 LYS N N 116.0 0.2 1 559 122 122 LYS H H 8.19 0.01 1 560 122 122 LYS CA C 56.7 0.1 1 561 122 122 LYS C C 176.1 0.1 1 562 123 123 GLY N N 107.3 0.2 1 563 123 123 GLY H H 7.37 0.01 1 564 123 123 GLY CA C 45.0 0.1 1 565 123 123 GLY C C 171.5 0.1 1 566 124 124 HIS N N 112.4 0.2 1 567 124 124 HIS H H 8.80 0.01 1 568 124 124 HIS CA C 53.7 0.1 1 569 124 124 HIS CB C 33.9 0.1 1 570 124 124 HIS C C 170.8 0.1 1 571 125 125 TRP N N 119.5 0.2 1 572 125 125 TRP H H 9.16 0.01 1 573 125 125 TRP CA C 54.8 0.1 1 574 125 125 TRP CB C 31.3 0.1 1 575 125 125 TRP NE1 N 128.1 0.2 1 576 125 125 TRP HE1 H 9.76 0.01 1 577 125 125 TRP C C 176.9 0.1 1 578 126 126 ASP N N 124.5 0.2 1 579 126 126 ASP H H 9.78 0.01 1 580 126 126 ASP CA C 52.2 0.1 1 581 126 126 ASP CB C 45.0 0.1 1 582 126 126 ASP C C 175.1 0.1 1 583 127 127 HIS N N 118.5 0.2 1 584 127 127 HIS H H 8.62 0.01 1 585 127 127 HIS CA C 57.3 0.1 1 586 127 127 HIS CB C 35.0 0.1 1 587 128 128 VAL CA C 58.5 0.1 1 588 128 128 VAL CB C 35.9 0.1 1 589 128 128 VAL C C 172.7 0.1 1 590 129 129 TRP N N 121.3 0.2 1 591 129 129 TRP H H 7.74 0.01 1 592 129 129 TRP CA C 55.6 0.1 1 593 129 129 TRP CB C 33.6 0.1 1 594 129 129 TRP C C 172.8 0.1 1 595 130 130 VAL N N 119.9 0.2 1 596 130 130 VAL H H 9.04 0.01 1 597 130 130 VAL CA C 61.1 0.1 1 598 130 130 VAL CB C 33.3 0.1 1 599 130 130 VAL C C 175.4 0.1 1 600 131 131 LEU N N 125.9 0.2 1 601 131 131 LEU H H 9.79 0.01 1 602 131 131 LEU CA C 52.5 0.1 1 603 131 131 LEU CB C 45.3 0.1 1 604 131 131 LEU C C 177.5 0.1 1 605 132 132 SER N N 114.1 0.2 1 606 132 132 SER H H 9.92 0.01 1 607 132 132 SER CA C 55.4 0.1 1 608 132 132 SER CB C 66.9 0.1 1 609 132 132 SER C C 175.9 0.1 1 610 133 133 ARG N N 127.6 0.2 1 611 133 133 ARG H H 8.52 0.01 1 612 133 133 ARG CA C 58.4 0.1 1 613 133 133 ARG CB C 30.6 0.1 1 614 133 133 ARG C C 176.6 0.1 1 615 134 134 SER N N 111.8 0.2 1 616 134 134 SER H H 8.08 0.01 1 617 134 134 SER CA C 56.1 0.1 1 618 134 134 SER CB C 65.1 0.1 1 619 134 134 SER C C 174.4 0.1 1 620 135 135 MET N N 123.1 0.2 1 621 135 135 MET H H 8.29 0.01 1 622 135 135 MET CA C 58.9 0.1 1 623 135 135 MET CB C 33.7 0.1 1 624 135 135 MET C C 173.7 0.1 1 625 136 136 VAL N N 111.9 0.2 1 626 136 136 VAL H H 7.11 0.01 1 627 136 136 VAL CA C 59.9 0.1 1 628 136 136 VAL CB C 34.4 0.1 1 629 136 136 VAL C C 176.4 0.1 1 630 137 137 LEU N N 128.8 0.2 1 631 137 137 LEU H H 9.15 0.01 1 632 137 137 LEU CA C 55.2 0.1 1 633 137 137 LEU CB C 43.0 0.1 1 634 137 137 LEU C C 176.0 0.1 1 635 138 138 THR N N 115.7 0.2 1 636 138 138 THR H H 8.60 0.01 1 637 138 138 THR CA C 60.3 0.1 1 638 138 138 THR CB C 71.9 0.1 1 639 138 138 THR C C 174.8 0.1 1 640 139 139 GLY N N 109.1 0.2 1 641 139 139 GLY H H 8.69 0.01 1 642 139 139 GLY CA C 46.8 0.1 1 643 139 139 GLY C C 175.6 0.1 1 644 140 140 GLU N N 124.1 0.2 1 645 140 140 GLU H H 8.99 0.01 1 646 140 140 GLU CA C 59.1 0.1 1 647 140 140 GLU CB C 29.5 0.1 1 648 140 140 GLU C C 178.8 0.1 1 649 141 141 ALA N N 122.5 0.2 1 650 141 141 ALA H H 8.32 0.01 1 651 141 141 ALA CA C 55.1 0.1 1 652 141 141 ALA CB C 19.5 0.1 1 653 141 141 ALA C C 178.0 0.1 1 654 142 142 LYS N N 117.3 0.2 1 655 142 142 LYS H H 7.17 0.01 1 656 142 142 LYS CA C 59.7 0.1 1 657 142 142 LYS CB C 32.2 0.1 1 658 142 142 LYS C C 177.7 0.1 1 659 143 143 THR N N 114.1 0.2 1 660 143 143 THR H H 7.81 0.01 1 661 143 143 THR CA C 66.0 0.1 1 662 143 143 THR CB C 68.9 0.1 1 663 143 143 THR C C 175.6 0.1 1 664 144 144 ALA N N 123.6 0.2 1 665 144 144 ALA H H 8.07 0.01 1 666 144 144 ALA CA C 55.3 0.1 1 667 144 144 ALA CB C 18.4 0.1 1 668 144 144 ALA C C 181.1 0.1 1 669 145 145 VAL N N 119.8 0.2 1 670 145 145 VAL H H 8.02 0.01 1 671 145 145 VAL CA C 66.9 0.1 1 672 145 145 VAL CB C 31.8 0.1 1 673 145 145 VAL C C 177.4 0.1 1 674 146 146 GLU N N 118.3 0.2 1 675 146 146 GLU H H 8.39 0.01 1 676 146 146 GLU CA C 60.0 0.1 1 677 146 146 GLU CB C 29.3 0.1 1 678 146 146 GLU C C 179.0 0.1 1 679 147 147 ASN N N 115.9 0.2 1 680 147 147 ASN H H 8.59 0.01 1 681 147 147 ASN CA C 55.6 0.1 1 682 147 147 ASN CB C 38.0 0.1 1 683 147 147 ASN C C 178.2 0.1 1 684 148 148 TYR N N 120.4 0.2 1 685 148 148 TYR H H 8.05 0.01 1 686 148 148 TYR CA C 62.1 0.1 1 687 148 148 TYR CB C 38.0 0.1 1 688 148 148 TYR C C 178.0 0.1 1 689 149 149 LEU N N 117.3 0.2 1 690 149 149 LEU H H 8.40 0.01 1 691 149 149 LEU CA C 57.7 0.1 1 692 149 149 LEU CB C 41.6 0.1 1 693 149 149 LEU C C 179.4 0.1 1 694 150 150 ILE N N 117.0 0.2 1 695 150 150 ILE H H 7.97 0.01 1 696 150 150 ILE CA C 63.8 0.1 1 697 150 150 ILE CB C 38.3 0.1 1 698 150 150 ILE C C 177.4 0.1 1 699 151 151 GLY N N 105.4 0.2 1 700 151 151 GLY H H 7.04 0.01 1 701 151 151 GLY CA C 44.7 0.1 1 702 151 151 GLY C C 174.5 0.1 1 703 152 152 SER N N 114.6 0.2 1 704 152 152 SER H H 6.99 0.01 1 705 152 152 SER CA C 55.6 0.1 1 706 152 152 SER CB C 65.2 0.1 1 707 153 153 PRO CA C 63.2 0.1 1 708 153 153 PRO CB C 32.1 0.1 1 709 153 153 PRO C C 176.4 0.1 1 710 154 154 VAL N N 113.7 0.2 1 711 154 154 VAL H H 7.29 0.01 1 712 154 154 VAL CA C 62.4 0.1 1 713 154 154 VAL CB C 34.0 0.1 1 714 154 154 VAL C C 174.6 0.1 1 715 155 155 VAL N N 119.0 0.2 1 716 155 155 VAL H H 7.30 0.01 1 717 155 155 VAL CA C 62.3 0.1 1 718 155 155 VAL CB C 33.2 0.1 1 719 155 155 VAL C C 174.2 0.1 1 720 156 156 ASP N N 126.4 0.2 1 721 156 156 ASP H H 8.50 0.01 1 722 156 156 ASP CA C 51.9 0.1 1 723 156 156 ASP CB C 40.5 0.1 1 724 156 156 ASP C C 177.1 0.1 1 725 157 157 SER N N 120.8 0.2 1 726 157 157 SER H H 8.86 0.01 1 727 157 157 SER CA C 61.7 0.1 1 728 157 157 SER CB C 62.7 0.1 1 729 157 157 SER C C 176.5 0.1 1 730 158 158 GLN N N 119.4 0.2 1 731 158 158 GLN H H 8.38 0.01 1 732 158 158 GLN CA C 57.4 0.1 1 733 158 158 GLN CB C 28.5 0.1 1 734 158 158 GLN C C 177.0 0.1 1 735 159 159 LYS N N 115.9 0.2 1 736 159 159 LYS H H 7.58 0.01 1 737 159 159 LYS CA C 55.1 0.1 1 738 159 159 LYS CB C 33.8 0.1 1 739 159 159 LYS C C 176.6 0.1 1 740 160 160 LEU N N 116.3 0.2 1 741 160 160 LEU H H 6.91 0.01 1 742 160 160 LEU CA C 56.2 0.1 1 743 160 160 LEU CB C 43.1 0.1 1 744 160 160 LEU C C 176.1 0.1 1 745 161 161 VAL N N 120.0 0.2 1 746 161 161 VAL H H 9.06 0.01 1 747 161 161 VAL CA C 60.7 0.1 1 748 161 161 VAL CB C 33.6 0.1 1 749 161 161 VAL C C 176.8 0.1 1 750 162 162 TYR N N 128.5 0.2 1 751 162 162 TYR H H 9.26 0.01 1 752 162 162 TYR CA C 58.1 0.1 1 753 162 162 TYR CB C 39.6 0.1 1 754 162 162 TYR C C 176.8 0.1 1 755 163 163 SER N N 119.6 0.2 1 756 163 163 SER H H 8.62 0.01 1 757 163 163 SER CA C 58.3 0.1 1 758 163 163 SER CB C 65.4 0.1 1 759 163 163 SER C C 172.8 0.1 1 760 164 164 ASP N N 119.2 0.2 1 761 164 164 ASP H H 8.01 0.01 1 762 164 164 ASP CA C 52.8 0.1 1 763 164 164 ASP CB C 41.5 0.1 1 764 164 164 ASP C C 176.5 0.1 1 765 165 165 PHE N N 115.5 0.2 1 766 165 165 PHE H H 8.05 0.01 1 767 165 165 PHE CA C 60.3 0.1 1 768 165 165 PHE CB C 36.6 0.1 1 769 165 165 PHE C C 174.9 0.1 1 770 166 166 SER N N 113.4 0.2 1 771 166 166 SER H H 7.62 0.01 1 772 166 166 SER CA C 58.0 0.1 1 773 166 166 SER CB C 64.9 0.1 1 774 166 166 SER C C 174.2 0.1 1 775 167 167 GLU N N 120.4 0.2 1 776 167 167 GLU H H 8.78 0.01 1 777 167 167 GLU CA C 59.7 0.1 1 778 167 167 GLU CB C 29.5 0.1 1 779 167 167 GLU C C 179.2 0.1 1 780 168 168 ALA N N 118.2 0.2 1 781 168 168 ALA H H 8.30 0.01 1 782 168 168 ALA CA C 54.8 0.1 1 783 168 168 ALA CB C 18.5 0.1 1 784 168 168 ALA C C 180.0 0.1 1 785 169 169 ALA N N 120.0 0.2 1 786 169 169 ALA H H 7.95 0.01 1 787 169 169 ALA CA C 54.5 0.1 1 788 169 169 ALA CB C 19.9 0.1 1 789 169 169 ALA C C 179.9 0.1 1 790 170 170 CYS N N 111.8 0.2 1 791 170 170 CYS H H 8.02 0.01 1 792 170 170 CYS CA C 54.2 0.1 1 793 170 170 CYS CB C 43.2 0.1 1 794 170 170 CYS C C 173.9 0.1 1 795 171 171 LYS N N 121.8 0.2 1 796 171 171 LYS H H 7.31 0.01 1 797 171 171 LYS CA C 57.6 0.1 1 798 171 171 LYS CB C 32.5 0.1 1 799 171 171 LYS C C 175.4 0.1 1 800 172 172 VAL N N 125.8 0.2 1 801 172 172 VAL H H 8.33 0.01 1 802 172 172 VAL CA C 61.0 0.1 1 803 172 172 VAL CB C 33.5 0.1 1 804 172 172 VAL C C 176.3 0.1 1 805 173 173 ASN N N 125.4 0.2 1 806 173 173 ASN H H 9.18 0.01 1 807 173 173 ASN CA C 53.4 0.1 1 808 173 173 ASN CB C 38.8 0.1 1 809 173 173 ASN C C 175.1 0.1 1 810 174 174 ASN N N 119.9 0.2 1 811 174 174 ASN H H 8.55 0.01 1 812 174 174 ASN CA C 53.3 0.1 1 813 174 174 ASN CB C 39.0 0.1 1 814 174 174 ASN C C 175.2 0.1 1 815 175 175 SER N N 115.8 0.2 1 816 175 175 SER H H 8.32 0.01 1 817 175 175 SER CA C 58.7 0.1 1 818 175 175 SER CB C 63.7 0.1 1 819 175 175 SER C C 174.3 0.1 1 820 176 176 ASN N N 120.0 0.2 1 821 176 176 ASN H H 8.46 0.01 1 822 176 176 ASN CA C 53.4 0.1 1 823 176 176 ASN CB C 38.8 0.1 1 824 176 176 ASN C C 174.8 0.1 1 825 177 177 TRP N N 120.9 0.2 1 826 177 177 TRP H H 8.00 0.01 1 827 177 177 TRP CA C 57.4 0.1 1 828 177 177 TRP CB C 29.8 0.1 1 829 177 177 TRP NE1 N 129.4 0.2 1 830 177 177 TRP HE1 H 10.12 0.01 1 831 177 177 TRP C C 175.9 0.1 1 832 178 178 SER N N 117.0 0.2 1 833 178 178 SER H H 7.96 0.01 1 834 178 178 SER CA C 58.0 0.1 1 835 178 178 SER CB C 63.8 0.1 1 836 178 178 SER C C 173.3 0.1 1 837 179 179 HIS N N 121.4 0.2 1 838 179 179 HIS H H 8.06 0.01 1 839 179 179 HIS CA C 54.1 0.1 1 840 179 179 HIS CB C 29.7 0.1 1 841 180 180 PRO CA C 63.4 0.1 1 842 180 180 PRO CB C 32.2 0.1 1 843 180 180 PRO C C 176.8 0.1 1 844 181 181 GLN N N 120.3 0.2 1 845 181 181 GLN H H 8.68 0.01 1 846 181 181 GLN CA C 56.0 0.1 1 847 181 181 GLN CB C 29.4 0.1 1 848 181 181 GLN C C 175.5 0.1 1 849 182 182 PHE N N 120.1 0.2 1 850 182 182 PHE H H 8.12 0.01 1 851 182 182 PHE CA C 57.4 0.1 1 852 182 182 PHE CB C 39.7 0.1 1 853 182 182 PHE C C 175.4 0.1 1 854 183 183 GLU N N 122.5 0.2 1 855 183 183 GLU H H 8.26 0.01 1 856 183 183 GLU CA C 56.5 0.1 1 857 183 183 GLU CB C 30.7 0.1 1 858 183 183 GLU C C 175.0 0.1 1 859 184 184 LYS N N 127.1 0.2 1 860 184 184 LYS H H 7.87 0.01 1 861 184 184 LYS CA C 57.7 0.1 1 862 184 184 LYS CB C 33.8 0.1 1 stop_ save_ save_heteronucl_T1_relaxation_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_50%_2H_U-15N_FluA(R95K) stop_ _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name FluA(R95K) _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 VAL N 0.7327 0.0958 2 3 TYR N 1.0366 0.0711 3 4 HIS N 0.9662 0.0692 4 5 ASP N 0.9593 0.0525 5 6 GLY N 0.9906 0.0541 6 7 ALA N 0.9874 0.1341 7 8 CYS N 1.0044 0.1112 8 10 GLU N 1.0154 0.0338 9 11 VAL N 1.1860 0.0475 10 12 LYS N 1.0305 0.0406 11 14 VAL N 1.1270 0.0553 12 15 ASP N 0.9915 0.0666 13 16 ASN N 1.0078 0.0516 14 17 PHE N 0.9970 0.0701 15 18 ASP N 1.0186 0.0621 16 19 TRP N 0.9434 0.0796 17 20 SER N 0.9754 0.0892 18 21 GLN N 1.0337 0.0809 19 22 TYR N 1.0987 0.0738 20 23 HIS N 0.9721 0.1483 21 25 LYS N 0.9788 0.0565 22 27 TRP N 1.2197 0.2846 23 28 GLU N 0.9459 0.1041 24 29 VAL N 0.9207 0.0635 25 30 ALA N 0.9120 0.0679 26 32 TYR N 0.9545 0.0666 27 34 SER N 1.1621 0.1247 28 36 ASN N 1.1988 0.5531 29 37 GLY N 1.0269 0.0853 30 38 LYS N 0.9264 0.0507 31 39 TYR N 0.9866 0.0843 32 40 GLY N 0.9922 0.0779 33 41 LYS N 1.0292 0.0861 34 42 CYS N 0.8785 0.1220 35 43 GLY N 0.9141 0.2741 36 45 ALA N 0.9214 0.0739 37 46 GLU N 1.1925 0.1857 38 47 TYR N 1.0079 0.1117 39 50 GLU N 1.0892 0.0534 40 51 GLY N 1.0268 0.0659 41 52 LYS N 0.9351 0.3093 42 53 SER N 1.0462 0.0442 43 54 VAL N 1.1183 0.0872 44 55 LYS N 1.0077 0.0379 45 56 VAL N 0.8699 0.0344 46 57 SER N 0.9543 0.0486 47 59 TYR N 0.9211 0.1997 48 60 ASP N 0.8110 0.2163 49 63 HIS N 0.2306 0.2048 50 64 GLY N 0.9737 0.0571 51 65 LYS N 0.9515 0.0904 52 66 GLU N 1.0133 0.0670 53 67 TYR N 0.8721 0.1444 54 68 PHE N 0.8430 0.0633 55 70 GLU N 1.0638 0.1418 56 71 GLY N 1.0825 0.1349 57 72 THR N 1.0299 0.0682 58 73 ALA N 0.9547 0.0668 59 74 TYR N 0.9244 0.0781 60 76 VAL N 0.9222 0.0660 61 77 GLY N 0.9683 0.0495 62 78 ASP N 1.1427 0.0874 63 79 SER N 0.9657 0.0671 64 80 LYS N 1.0269 0.0934 65 81 ILE N 0.9479 0.0311 66 82 GLY N 1.0169 0.0544 67 83 LYS N 0.9937 0.0677 68 84 ILE N 1.0771 0.0668 69 85 TYR N 1.0386 0.0875 70 86 HIS N 1.0116 0.0850 71 87 SER N 0.8949 0.0625 72 88 ARG N 0.9411 0.0693 73 89 THR N 0.9552 0.0804 74 90 VAL N 0.9838 0.0334 75 91 GLY N 0.8232 0.3856 76 92 GLY N 0.8906 0.0527 77 93 TYR N 0.9606 0.0387 78 94 THR N 1.0268 0.0474 79 95 LYS N 1.0535 0.0507 80 96 LYS N 1.0356 0.0327 81 97 THR N 0.9794 0.1150 82 98 VAL N 0.9931 0.0606 83 99 PHE N 0.9423 0.0640 84 100 ASN N 1.0087 0.0743 85 101 VAL N 1.0382 0.0643 86 102 LEU N 0.9822 0.0964 87 103 SER N 1.0561 0.0570 88 104 THR N 0.9666 0.0527 89 105 ASP N 1.1310 0.0810 90 106 ASN N 0.9577 0.0719 91 107 LYS N 0.9594 0.0517 92 108 ASN N 1.0689 0.1201 93 109 TYR N 0.9936 0.1066 94 110 ILE N 1.0481 0.0801 95 111 ILE N 0.9226 0.2245 96 112 GLY N 1.0073 0.0958 97 113 TYR N 1.0251 0.0635 98 114 SER N 0.9614 0.0687 99 116 ARG N 0.9639 0.0630 100 117 TYR N 0.9412 0.0630 101 119 GLU N 1.0086 0.0401 102 120 ASP N 1.0017 0.0982 103 121 LYS N 0.9857 0.0604 104 123 GLY N 1.0452 0.2050 105 125 TRP N 1.0734 0.2054 106 126 ASP N 0.9979 0.0933 107 127 HIS N 1.0335 0.0948 108 129 TRP N 0.9923 0.0651 109 130 VAL N 1.1313 0.1239 110 131 LEU N 1.0547 0.0839 111 132 SER N 1.0321 0.0816 112 133 ARG N 1.0332 0.0834 113 134 SER N 1.0188 0.0831 114 135 MET N 0.9189 0.2180 115 136 VAL N 1.0002 0.0409 116 137 LEU N 1.0088 0.0362 117 139 GLY N 0.8089 0.0421 118 140 GLU N 0.9443 0.0729 119 141 ALA N 0.9606 0.0546 120 142 LYS N 0.9815 0.0431 121 143 THR N 0.9626 0.0341 122 144 ALA N 0.9544 0.0383 123 145 VAL N 1.0677 0.0632 124 146 GLU N 1.0202 0.0602 125 148 TYR N 0.9933 0.0531 126 149 LEU N 0.9988 0.0737 127 151 GLY N 1.0190 0.0376 128 152 SER N 1.1223 0.0428 129 154 VAL N 0.9878 0.0553 130 155 VAL N 1.0057 0.0569 131 156 ASP N 1.0489 0.0702 132 157 SER N 1.0610 0.0532 133 158 GLN N 0.9142 0.0328 134 159 LYS N 1.0333 0.0424 135 160 LEU N 1.0643 0.0618 136 163 SER N 0.9659 0.0803 137 164 ASP N 0.7988 0.1234 138 165 PHE N 0.8788 0.0948 139 166 SER N 1.0474 0.0549 140 167 GLU N 0.8913 0.0424 141 168 ALA N 1.0038 0.0809 142 169 ALA N 0.9809 0.0638 143 171 LYS N 0.9742 0.0394 144 172 VAL N 0.8940 0.0799 145 173 ASN N 0.8444 0.0616 stop_ save_ save_heteronucl_T2_relaxation_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_50%_2H_U-15N_FluA(R95K) stop_ _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Ny _T2_value_units s _Mol_system_component_name FluA(R95K) _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 2 VAL N 0.0323 0.0045 . . 2 3 TYR N 0.0572 0.0046 . . 3 4 HIS N 0.0597 0.0046 . . 4 5 ASP N 0.0640 0.0038 . . 5 6 GLY N 0.0585 0.0038 . . 6 7 ALA N 0.0400 0.0069 . . 7 8 CYS N 0.0595 0.0080 . . 8 10 GLU N 0.0704 0.0026 . . 9 11 VAL N 0.0851 0.0038 . . 10 12 LYS N 0.0760 0.0033 . . 11 14 VAL N 0.0594 0.0029 . . 12 15 ASP N 0.0652 0.0045 . . 13 16 ASN N 0.0630 0.0035 . . 14 17 PHE N 0.0578 0.0045 . . 15 18 ASP N 0.0660 0.0036 . . 16 19 TRP N 0.0539 0.0045 . . 17 20 SER N 0.0373 0.0034 . . 18 21 GLN N 0.0503 0.0031 . . 19 22 TYR N 0.0584 0.0034 . . 20 23 HIS N 0.0603 0.0086 . . 21 25 LYS N 0.0634 0.0039 . . 22 27 TRP N 0.0778 0.0206 . . 23 28 GLU N 0.0627 0.0082 . . 24 29 VAL N 0.0550 0.0044 . . 25 30 ALA N 0.0598 0.0049 . . 26 32 TYR N 0.0661 0.0055 . . 27 34 SER N 0.0595 0.0066 . . 28 36 ASN N 0.0663 0.0246 . . 29 37 GLY N 0.0649 0.0054 . . 30 38 LYS N 0.0625 0.0042 . . 31 39 TYR N 0.0676 0.0060 . . 32 40 GLY N 0.0635 0.0052 . . 33 41 LYS N 0.0578 0.0057 . . 34 42 CYS N 0.0370 0.0069 . . 35 43 GLY N 0.0403 0.0127 . . 36 45 ALA N 0.0529 0.0040 . . 37 46 GLU N 0.0506 0.0079 . . 38 47 TYR N 0.0528 0.0058 . . 39 50 GLU N 0.0716 0.0037 . . 40 51 GLY N 0.0865 0.0061 . . 41 52 LYS N 0.0748 0.0263 . . 42 53 SER N 0.0748 0.0032 . . 43 54 VAL N 0.0533 0.0042 . . 44 55 LYS N 0.0648 0.0027 . . 45 56 VAL N 0.0605 0.0030 . . 46 57 SER N 0.0618 0.0034 . . 47 59 TYR N 0.0412 0.0092 . . 48 60 ASP N 0.0464 0.0128 . . 49 63 HIS N 0.0735 0.0516 . . 50 64 GLY N 0.0625 0.0044 . . 51 65 LYS N 0.0622 0.0054 . . 52 66 GLU N 0.0566 0.0043 . . 53 67 TYR N 0.0427 0.0082 . . 54 68 PHE N 0.0878 0.0080 . . 55 70 GLU N 0.0464 0.0061 . . 56 71 GLY N 0.0517 0.0061 . . 57 72 THR N 0.0627 0.0045 . . 58 73 ALA N 0.0687 0.0061 . . 59 74 TYR N 0.0569 0.0057 . . 60 76 VAL N 0.0571 0.0045 . . 61 77 GLY N 0.0701 0.0042 . . 62 78 ASP N 0.0653 0.0053 . . 63 79 SER N 0.0581 0.0041 . . 64 80 LYS N 0.0574 0.0055 . . 65 81 ILE N 0.0563 0.0019 . . 66 82 GLY N 0.0597 0.0035 . . 67 83 LYS N 0.0662 0.0054 . . 68 84 ILE N 0.0613 0.0039 . . 69 85 TYR N 0.0595 0.0056 . . 70 86 HIS N 0.0456 0.0042 . . 71 87 SER N 0.0502 0.0044 . . 72 88 ARG N 0.0562 0.0041 . . 73 89 THR N 0.0558 0.0052 . . 74 90 VAL N 0.0817 0.0034 . . 75 91 GLY N 0.0652 0.0351 . . 76 92 GLY N 0.0730 0.0046 . . 77 93 TYR N 0.0775 0.0035 . . 78 94 THR N 0.0699 0.0035 . . 79 95 LYS N 0.0706 0.0041 . . 80 96 LYS N 0.0569 0.0022 . . 81 97 THR N 0.0515 0.0065 . . 82 98 VAL N 0.0424 0.0029 . . 83 99 PHE N 0.0656 0.0051 . . 84 100 ASN N 0.0607 0.0049 . . 85 101 VAL N 0.0662 0.0047 . . 86 102 LEU N 0.0573 0.0055 . . 87 103 SER N 0.0658 0.0041 . . 88 104 THR N 0.0534 0.0031 . . 89 105 ASP N 0.0610 0.0040 . . 90 106 ASN N 0.0597 0.0041 . . 91 107 LYS N 0.0680 0.0033 . . 92 108 ASN N 0.0579 0.0059 . . 93 109 TYR N 0.0539 0.0062 . . 94 110 ILE N 0.0575 0.0044 . . 95 111 ILE N 0.0354 0.0127 . . 96 112 GLY N 0.0543 0.0055 . . 97 113 TYR N 0.0613 0.0041 . . 98 114 SER N 0.0512 0.0038 . . 99 116 ARG N 0.0594 0.0047 . . 100 117 TYR N 0.0382 0.0033 . . 101 119 GLU N 0.0665 0.0030 . . 102 120 ASP N 0.0682 0.0081 . . 103 121 LYS N 0.0444 0.0031 . . 104 123 GLY N 0.0521 0.0119 . . 105 125 TRP N 0.0725 0.0186 . . 106 126 ASP N 0.0553 0.0054 . . 107 127 HIS N 0.0487 0.0045 . . 108 129 TRP N 0.0511 0.0031 . . 109 130 VAL N 0.0476 0.0051 . . 110 131 LEU N 0.0551 0.0046 . . 111 132 SER N 0.0590 0.0047 . . 112 133 ARG N 0.0598 0.0051 . . 113 134 SER N 0.0623 0.0058 . . 114 135 MET N 0.0584 0.0099 . . 115 136 VAL N 0.0644 0.0029 . . 116 137 LEU N 0.0696 0.0029 . . 117 139 GLY N 0.0914 0.0058 . . 118 140 GLU N 0.0553 0.0043 . . 119 141 ALA N 0.0864 0.0055 . . 120 142 LYS N 0.0617 0.0030 . . 121 143 THR N 0.0658 0.0027 . . 122 144 ALA N 0.0611 0.0026 . . 123 145 VAL N 0.0604 0.0038 . . 124 146 GLU N 0.0601 0.0038 . . 125 148 TYR N 0.0612 0.0034 . . 126 149 LEU N 0.0562 0.0046 . . 127 151 GLY N 0.0657 0.0026 . . 128 152 SER N 0.0676 0.0029 . . 129 154 VAL N 0.0508 0.0034 . . 130 155 VAL N 0.0638 0.0038 . . 131 156 ASP N 0.0580 0.0042 . . 132 157 SER N 0.0410 0.0025 . . 133 158 GLN N 0.0516 0.0023 . . 134 159 LYS N 0.0446 0.0021 . . 135 160 LEU N 0.0492 0.0031 . . 136 163 SER N 0.0528 0.0046 . . 137 164 ASP N 0.0501 0.0092 . . 138 165 PHE N 0.0442 0.0052 . . 139 166 SER N 0.0517 0.0024 . . 140 167 GLU N 0.0567 0.0030 . . 141 168 ALA N 0.0561 0.0050 . . 142 169 ALA N 0.0623 0.0043 . . 143 171 LYS N 0.0631 0.0030 . . 144 172 VAL N 0.0535 0.0065 . . 145 173 ASN N 0.0525 0.0050 . . stop_ save_ save_heteronuclear_NOE_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $sample_50%_2H_U-15N_FluA(R95K) stop_ _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name FluA(R95K) _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value . _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 VAL 0.734 0.1065 3 TYR 0.9108 0.0999 4 HIS 0.7945 0.0695 5 ASP 0.8009 0.101 6 GLY 0.768 0.0738 7 ALA 0.7547 0.1834 8 CYS 0.9073 0.1514 10 GLU 0.6285 0.0523 11 VAL 0.4917 0.0835 12 LYS 0.7135 0.0729 14 VAL 0.8421 0.0664 15 ASP 0.85 0.0999 16 ASN 0.7498 0.0632 17 PHE 0.821 0.0941 18 ASP 0.9025 0.0719 19 TRP 0.732 0.1059 20 SER 0.7915 0.0969 21 GLN 0.824 0.0868 22 TYR 0.8514 0.0776 23 HIS 0.7762 0.1802 25 LYS 0.8718 0.1287 27 TRP 0.8689 0.1157 28 GLU 0.8763 0.1036 29 VAL 1.0968 0.1387 30 ALA 0.8453 0.1513 32 TYR 0.8673 0.0859 34 SER 0.9863 0.1414 36 ASN 0.7928 0.5113 37 GLY 0.6427 0.089 38 LYS 0.7534 0.0774 39 TYR 0.8406 0.2103 40 GLY 0.7262 0.0909 41 LYS 0.819 0.2068 42 CYS 0.8655 0.1416 43 GLY 0.8725 0.0664 45 ALA 0.8931 0.1244 46 GLU 0.8543 0.151 47 TYR 0.7698 0.0988 50 GLU 0.7279 0.0755 51 GLY 0.275 0.1445 52 LYS 0.6342 0.2705 53 SER 0.6737 0.0648 54 VAL 0.8469 0.1048 55 LYS 0.918 0.0671 56 VAL 0.8892 0.0547 57 SER 0.7938 0.0849 59 TYR 1.0453 0.1988 60 ASP 0.7813 0.3029 63 HIS 0.7807 0.3275 64 GLY 0.8155 0.1011 65 LYS 0.8684 0.172 66 GLU 0.8533 0.1846 67 TYR 0.7352 0.2964 68 PHE 0.6272 0.1467 70 GLU 0.7113 0.1719 71 GLY 0.7946 0.1276 72 THR 0.8762 0.0879 73 ALA 0.8119 0.1067 74 TYR 0.8145 0.1244 76 VAL 0.888 0.1013 77 GLY 0.8495 0.0653 78 ASP 0.8308 0.077 79 SER 0.8453 0.0999 80 LYS 0.8453 0.118 81 ILE 0.9684 0.0432 82 GLY 0.849 0.066 83 LYS 0.8104 0.1152 84 ILE 0.8106 0.0758 85 TYR 0.9146 0.1266 86 HIS 0.8317 0.0921 87 SER 0.7225 0.113 88 ARG 0.8298 0.1043 89 THR 0.7397 0.1195 90 VAL 0.5101 0.0637 91 GLY 0.5077 0.2757 92 GLY 0.6778 0.0761 93 TYR 0.5768 0.0683 94 THR 0.6559 0.0716 95 LYS 0.6205 0.0763 96 LYS 0.7962 0.0437 97 THR 0.7779 0.1135 98 VAL 0.8371 0.1255 99 PHE 0.8035 0.0995 100 ASN 0.8499 0.0831 101 VAL 0.8754 0.115 102 LEU 0.8422 0.1346 103 SER 0.8939 0.0618 104 THR 0.8559 0.09 105 ASP 0.923 0.0734 106 ASN 0.7294 0.0723 107 LYS 0.6192 0.0693 108 ASN 0.9851 0.164 109 TYR 0.8777 0.1632 110 ILE 0.7998 0.0704 111 ILE 0.8928 0.0926 112 GLY 0.9149 0.1477 113 TYR 0.8301 0.0784 114 SER 0.9111 0.1041 116 ARG 0.8642 0.0759 117 TYR 0.8303 0.0888 119 GLU 0.6814 0.0664 120 ASP 0.6099 0.156 121 LYS 0.7633 0.0941 123 GLY 0.6829 0.1911 125 TRP 0.8046 0.2184 126 ASP 0.9065 0.1072 127 HIS 0.8962 0.1094 129 TRP 0.8405 0.0628 130 VAL 0.8496 0.1113 131 LEU 0.8375 0.0907 132 SER 0.8808 0.0947 133 ARG 0.9236 0.1519 134 SER 0.9272 0.1296 135 MET 0.6898 0.2891 136 VAL 0.9366 0.0784 137 LEU 0.7206 0.0662 139 GLY 0.769 0.0598 140 GLU 0.8323 0.1017 141 ALA 0.5538 0.082 142 LYS 0.8927 0.0636 143 THR 0.8288 0.0538 144 ALA 0.8312 0.0625 145 VAL 0.8073 0.1006 146 GLU 0.8481 0.0936 148 TYR 0.7565 0.0826 149 LEU 0.815 0.1114 151 GLY 0.7656 0.0538 152 SER 0.817 0.0567 154 VAL 0.7019 0.0678 155 VAL 0.5907 0.0724 156 ASP 0.7942 0.0945 157 SER 0.7859 0.0682 158 GLN 0.73 0.0631 159 LYS 0.9384 0.0544 160 LEU 0.7844 0.0759 163 SER 0.9871 0.1235 164 ASP 0.6082 0.2111 165 PHE 0.684 0.1368 166 SER 0.8289 0.0663 167 GLU 0.832 0.082 168 ALA 0.7955 0.1129 169 ALA 0.9099 0.1614 171 LYS 0.7822 0.0638 172 VAL 0.7483 0.2584 173 ASN 0.614 0.1606 stop_ save_