data_18260 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignment of chicken brain alpha spectrin repeat 17 ; _BMRB_accession_number 18260 _BMRB_flat_file_name bmr18260.str _Entry_type original _Submission_date 2012-02-14 _Accession_date 2012-02-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Backbone and aliphatic side chain assignment of R17 obtained by standard 3D experiments combined with 2D amino acid edited HSQC, CC(CO)NH and H(CCCO)NH ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brenner Annette K. . 2 Raae Arnt J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 638 "13C chemical shifts" 483 "15N chemical shifts" 122 "coupling constants" 94 "T1 relaxation values" 97 "T2 relaxation values" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-12 update BMRB 'update entry citation' 2012-05-22 original author 'original release' stop_ _Original_release_date 2016-06-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Thermal stability of chicken brain -spectrin repeat 17: a spectroscopic study. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22569754 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brenner Annette K. . 2 Kieffer Bruno . . 3 Trave Gilles . . 4 Frystein 'Nils Age' . . 5 Raae Arnt J. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 53 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 71 _Page_last 83 _Year 2012 _Details . loop_ _Keyword conformation dynamics 'spectrin repeat' stability stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name R17 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label R17 $R17 stop_ _System_molecular_weight 13300 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'structural protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_R17 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common R17 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'structural protein, part of the cytoskeleton' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 118 _Mol_residue_sequence ; MARGQRLEESLEYQQFVANV EEEEAWINEKMTLVASEDYG DTLAAIQGLLKKHEAFETDF TVHKDRVNDVCANGEDLIKK NNHHVENITAKMKGLKGKVS DLEKAAAQRKAKLDENSA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ARG 4 GLY 5 GLN 6 ARG 7 LEU 8 GLU 9 GLU 10 SER 11 LEU 12 GLU 13 TYR 14 GLN 15 GLN 16 PHE 17 VAL 18 ALA 19 ASN 20 VAL 21 GLU 22 GLU 23 GLU 24 GLU 25 ALA 26 TRP 27 ILE 28 ASN 29 GLU 30 LYS 31 MET 32 THR 33 LEU 34 VAL 35 ALA 36 SER 37 GLU 38 ASP 39 TYR 40 GLY 41 ASP 42 THR 43 LEU 44 ALA 45 ALA 46 ILE 47 GLN 48 GLY 49 LEU 50 LEU 51 LYS 52 LYS 53 HIS 54 GLU 55 ALA 56 PHE 57 GLU 58 THR 59 ASP 60 PHE 61 THR 62 VAL 63 HIS 64 LYS 65 ASP 66 ARG 67 VAL 68 ASN 69 ASP 70 VAL 71 CYS 72 ALA 73 ASN 74 GLY 75 GLU 76 ASP 77 LEU 78 ILE 79 LYS 80 LYS 81 ASN 82 ASN 83 HIS 84 HIS 85 VAL 86 GLU 87 ASN 88 ILE 89 THR 90 ALA 91 LYS 92 MET 93 LYS 94 GLY 95 LEU 96 LYS 97 GLY 98 LYS 99 VAL 100 SER 101 ASP 102 LEU 103 GLU 104 LYS 105 ALA 106 ALA 107 ALA 108 GLN 109 ARG 110 LYS 111 ALA 112 LYS 113 LEU 114 ASP 115 GLU 116 ASN 117 SER 118 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP P07751 'Spectrin alpha chain, brain' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $R17 Chicken 9031 Eukaryota Metazoa Gallus gallus 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 $R17 'recombinant technology' . Escherichia coli 'BL21 Star (DE3)' pETM-12 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $R17 0.2 mM '[U-98% 13C; U-98% 15N]' 'sodium chloride' 0.1 mM 'natural abundance' DTT 0.05 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address CCPN . . 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.8 . pH pressure 1 . atm temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name R17 _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 MET HA H 4.500 0.020 1 2 1 1 MET HB2 H 2.103 0.020 1 3 1 1 MET HB3 H 2.103 0.020 1 4 1 1 MET HG2 H 2.597 0.020 1 5 1 1 MET HG3 H 2.597 0.020 1 6 1 1 MET HE H 2.117 0.020 1 7 1 1 MET C C 175.951 0.300 1 8 1 1 MET CA C 55.429 0.300 1 9 1 1 MET CB C 32.861 0.300 1 10 1 1 MET CG C 32.484 0.300 1 11 1 1 MET CE C 17.054 0.300 1 12 2 2 ALA H H 8.400 0.020 1 13 2 2 ALA HA H 4.349 0.020 1 14 2 2 ALA HB H 1.424 0.020 1 15 2 2 ALA C C 177.69 0.300 1 16 2 2 ALA CA C 52.212 0.300 1 17 2 2 ALA CB C 19.071 0.300 1 18 2 2 ALA N N 126.011 0.100 1 19 3 3 ARG H H 8.436 0.020 1 20 3 3 ARG HA H 4.355 0.020 1 21 3 3 ARG HB2 H 1.935 0.020 1 22 3 3 ARG HB3 H 1.935 0.020 1 23 3 3 ARG HG2 H 1.688 0.020 1 24 3 3 ARG HG3 H 1.688 0.020 1 25 3 3 ARG HD2 H 3.261 0.020 1 26 3 3 ARG HD3 H 3.261 0.020 1 27 3 3 ARG C C 177.158 0.300 1 28 3 3 ARG CA C 56.536 0.300 1 29 3 3 ARG CB C 30.600 0.300 1 30 3 3 ARG CG C 27.059 0.300 1 31 3 3 ARG CD C 43.033 0.300 1 32 3 3 ARG N N 120.630 0.100 1 33 4 4 GLY H H 8.540 0.020 1 34 4 4 GLY HA2 H 3.992 0.020 1 35 4 4 GLY HA3 H 3.992 0.020 1 36 4 4 GLY C C 174.332 0.300 1 37 4 4 GLY CA C 45.369 0.300 1 38 4 4 GLY N N 109.607 0.100 1 39 5 5 GLN H H 8.203 0.020 1 40 5 5 GLN HA H 4.372 0.020 1 41 5 5 GLN HB2 H 2.129 0.020 1 42 5 5 GLN HB3 H 2.129 0.020 1 43 5 5 GLN HG2 H 2.397 0.020 1 44 5 5 GLN HG3 H 2.397 0.020 1 45 5 5 GLN HE21 H 7.636 0.020 2 46 5 5 GLN HE22 H 6.877 0.020 2 47 5 5 GLN C C 176.435 0.300 1 48 5 5 GLN CA C 56.536 0.300 1 49 5 5 GLN CB C 29.244 0.300 1 50 5 5 GLN CG C 33.539 0.300 1 51 5 5 GLN CD C 180.399 0.300 1 52 5 5 GLN N N 120.283 0.100 1 53 5 5 GLN NE2 N 112.292 0.100 1 54 6 6 ARG H H 8.450 0.020 1 55 6 6 ARG HA H 4.320 0.020 1 56 6 6 ARG HB2 H 1.799 0.020 2 57 6 6 ARG HB3 H 1.897 0.020 2 58 6 6 ARG HG2 H 1.598 0.020 1 59 6 6 ARG HG3 H 1.598 0.020 1 60 6 6 ARG HD2 H 2.942 0.020 1 61 6 6 ARG HD3 H 2.942 0.020 1 62 6 6 ARG HE H 7.178 0.020 1 63 6 6 ARG C C 177.260 0.300 1 64 6 6 ARG CA C 57.440 0.300 1 65 6 6 ARG CB C 30.073 0.300 1 66 6 6 ARG CG C 27.360 0.300 1 67 6 6 ARG CD C 42.958 0.300 1 68 6 6 ARG CZ C 159.321 0.300 1 69 6 6 ARG N N 121.488 0.100 1 70 6 6 ARG NE N 84.380 00.100 1 71 7 7 LEU H H 8.326 0.020 1 72 7 7 LEU HA H 4.307 0.020 1 73 7 7 LEU HB2 H 1.609 0.020 1 74 7 7 LEU HB3 H 1.609 0.020 1 75 7 7 LEU HG H 1.418 0.020 1 76 7 7 LEU HD1 H 0.860 0.020 2 77 7 7 LEU HD2 H 0.860 0.020 2 78 7 7 LEU C C 178.270 0.300 1 79 7 7 LEU CA C 56.708 0.300 1 80 7 7 LEU CB C 41.602 0.300 1 81 7 7 LEU CG C 24.045 0.300 1 82 7 7 LEU N N 123.100 0.100 1 83 8 8 GLU H H 8.637 0.020 1 84 8 8 GLU HA H 4.162 0.020 1 85 8 8 GLU HB2 H 2.074 0.020 1 86 8 8 GLU HB3 H 2.074 0.020 1 87 8 8 GLU HG2 H 2.311 0.020 1 88 8 8 GLU HG3 H 2.311 0.020 1 89 8 8 GLU C C 178.334 0.300 1 90 8 8 GLU CA C 58.431 0.300 1 91 8 8 GLU CB C 29.244 0.300 1 92 8 8 GLU CG C 36.720 0.300 1 93 8 8 GLU N N 120.239 0.100 1 94 10 10 SER HA H 4.281 0.020 1 95 10 10 SER C C 175.738 0.300 1 96 10 10 SER CA C 60.154 0.300 1 97 10 10 SER CB C 63.228 0.300 1 98 11 11 LEU H H 8.586 0.020 1 99 11 11 LEU HA H 4.169 0.020 1 100 11 11 LEU HB2 H 1.829 0.020 1 101 11 11 LEU HB3 H 1.829 0.020 1 102 11 11 LEU HG H 1.728 0.020 1 103 11 11 LEU HD1 H 0.916 0.020 2 104 11 11 LEU HD2 H 0.916 0.020 2 105 11 11 LEU C C 179.793 0.300 1 106 11 11 LEU CA C 58.086 0.300 1 107 11 11 LEU CB C 41.376 0.300 1 108 11 11 LEU CG C 27.022 0.300 1 109 11 11 LEU CD1 C 24.435 0.300 2 110 11 11 LEU CD2 C 24.435 0.300 2 111 11 11 LEU N N 125.181 0.100 1 112 12 12 GLU HA H 4.178 0.020 1 113 12 12 GLU HB2 H 2.142 0.020 1 114 12 12 GLU HB3 H 2.142 0.020 1 115 12 12 GLU HG2 H 2.471 0.020 1 116 12 12 GLU HG3 H 2.471 0.020 1 117 12 12 GLU C C 179.843 0.300 1 118 12 12 GLU CA C 59.938 0.300 1 119 12 12 GLU CB C 29.470 0.300 1 120 13 13 TYR H H 8.215 0.020 1 121 13 13 TYR HA H 4.256 0.020 1 122 13 13 TYR HB2 H 3.066 0.020 1 123 13 13 TYR HB3 H 3.066 0.020 1 124 13 13 TYR HD1 H 6.700 0.020 1 125 13 13 TYR HD2 H 6.700 0.020 1 126 13 13 TYR HE1 H 6.490 0.020 1 127 13 13 TYR HE2 H 6.490 0.020 1 128 13 13 TYR C C 176.210 0.300 1 129 13 13 TYR CA C 61.187 0.300 1 130 13 13 TYR CB C 38.738 0.300 1 131 13 13 TYR N N 121.178 0.100 1 132 14 14 GLN H H 8.477 0.020 1 133 14 14 GLN HA H 4.085 0.020 1 134 14 14 GLN HB2 H 2.088 0.020 1 135 14 14 GLN HB3 H 2.088 0.020 1 136 14 14 GLN HG2 H 2.346 0.020 1 137 14 14 GLN HG3 H 2.346 0.020 1 138 14 14 GLN HE21 H 6.871 0.020 2 139 14 14 GLN HE22 H 7.424 0.020 2 140 14 14 GLN C C 179.149 0.300 1 141 14 14 GLN CA C 58.933 0.300 1 142 14 14 GLN CB C 27.963 0.300 1 143 14 14 GLN CG C 34.142 0.300 1 144 14 14 GLN CD C 180.058 0.300 1 145 14 14 GLN N N 118.263 0.100 1 146 14 14 GLN NE2 N 111.024 0.100 1 147 15 15 GLN H H 8.189 0.020 1 148 15 15 GLN HA H 4.210 0.020 1 149 15 15 GLN HB2 H 2.190 0.020 1 150 15 15 GLN HB3 H 2.190 0.020 1 151 15 15 GLN HG2 H 2.475 0.020 1 152 15 15 GLN HG3 H 2.475 0.020 1 153 15 15 GLN HE21 H 6.898 0.020 2 154 15 15 GLN HE22 H 7.419 0.020 2 155 15 15 GLN C C 177.283 0.300 1 156 15 15 GLN CA C 58.603 0.300 1 157 15 15 GLN CB C 28.490 0.300 1 158 15 15 GLN CG C 33.916 0.300 1 159 15 15 GLN CD C 179.943 0.300 1 160 15 15 GLN N N 119.288 0.100 1 161 15 15 GLN NE2 N 112.341 0.100 1 162 16 16 PHE H H 7.497 0.020 1 163 16 16 PHE HA H 4.361 0.020 1 164 16 16 PHE HB2 H 3.214 0.020 1 165 16 16 PHE HB3 H 3.212 0.020 1 166 16 16 PHE HD1 H 6.932 0.020 3 167 16 16 PHE HD2 H 6.932 0.020 3 168 16 16 PHE HE1 H 7.243 0.020 3 169 16 16 PHE HE2 H 7.243 0.020 3 170 16 16 PHE C C 176.189 0.300 1 171 16 16 PHE CA C 60.972 0.300 1 172 16 16 PHE CB C 38.211 0.300 1 173 16 16 PHE CE1 C 132.096 0.300 1 174 16 16 PHE CE2 C 132.096 0.300 3 175 16 16 PHE N N 121.280 0.100 1 176 17 17 VAL H H 8.355 0.020 1 177 17 17 VAL HA H 4.230 0.020 1 178 17 17 VAL HB H 2.258 0.020 1 179 17 17 VAL HG1 H 0.773 0.020 2 180 17 17 VAL HG2 H 0.568 0.020 2 181 17 17 VAL C C 177.798 0.300 1 182 17 17 VAL CA C 67.130 0.300 1 183 17 17 VAL CB C 31.203 0.300 1 184 17 17 VAL CG1 C 23.367 0.300 2 185 17 17 VAL CG2 C 21.613 0.300 2 186 17 17 VAL N N 119.277 0.100 1 187 18 18 ALA H H 7.808 0.020 1 188 18 18 ALA HA H 4.077 0.020 1 189 18 18 ALA HB H 1.442 0.020 1 190 18 18 ALA C C 180.736 0.300 1 191 18 18 ALA CA C 54.900 0.300 1 192 18 18 ALA CB C 17.564 0.300 1 193 18 18 ALA N N 121.046 0.100 1 194 19 19 ASN HA H 4.604 0.020 1 195 19 19 ASN HB2 H 3.005 0.020 2 196 19 19 ASN HB3 H 2.773 0.020 2 197 19 19 ASN HD21 H 7.730 0.020 2 198 19 19 ASN HD22 H 6.951 0.020 2 199 19 19 ASN C C 177.883 0.300 1 200 19 19 ASN CA C 55.890 0.300 1 201 19 19 ASN CB C 38.286 0.300 1 202 19 19 ASN CG C 176.204 0.300 1 203 19 19 ASN ND2 N 112.459 0.100 1 204 20 20 VAL H H 8.286 0.020 1 205 20 20 VAL HA H 3.351 0.020 1 206 20 20 VAL HB H 1.984 0.020 1 207 20 20 VAL HG1 H 0.200 0.020 2 208 20 20 VAL HG2 H 0.860 0.020 2 209 20 20 VAL CA C 67.087 0.300 1 210 20 20 VAL CB C 30.977 0.300 1 211 20 20 VAL CG1 C 22.914 0.300 2 212 20 20 VAL CG2 C 21.387 0.300 2 213 20 20 VAL N N 121.44 0.100 1 214 21 21 GLU H H 8.402 0.020 1 215 21 21 GLU HA H 4.024 0.020 1 216 21 21 GLU HB2 H 2.164 0.020 1 217 21 21 GLU HB3 H 2.164 0.020 1 218 21 21 GLU HG2 H 2.552 0.020 1 219 21 21 GLU HG3 H 2.552 0.020 1 220 21 21 GLU CA C 59.761 0.300 1 221 21 21 GLU CB C 28.943 0.300 1 222 21 21 GLU N N 117.778 0.100 1 223 22 22 GLU H H 8.144 0.020 1 224 22 22 GLU HA H 4.214 0.020 1 225 22 22 GLU HB2 H 2.113 0.020 2 226 22 22 GLU HB3 H 2.004 0.020 2 227 22 22 GLU HG2 H 2.746 0.020 1 228 22 22 GLU HG3 H 2.746 0.020 1 229 22 22 GLU C C 177.862 0.300 1 230 22 22 GLU CA C 58.129 0.300 1 231 22 22 GLU CB C 29.470 0.300 1 232 22 22 GLU N N 120.822 0.100 1 233 23 23 GLU H H 8.287 0.020 1 234 23 23 GLU HA H 4.578 0.020 1 235 23 23 GLU HB2 H 2.296 0.020 2 236 23 23 GLU HB3 H 2.090 0.020 2 237 23 23 GLU HG2 H 2.617 0.020 1 238 23 23 GLU HG3 H 2.617 0.020 1 239 23 23 GLU C C 179.321 0.300 1 240 23 23 GLU CA C 59.517 0.300 1 241 23 23 GLU CB C 29.696 0.300 1 242 23 23 GLU CG C 36.553 0.300 1 243 23 23 GLU N N 119.409 0.100 1 244 24 24 GLU H H 9.071 0.020 1 245 24 24 GLU HA H 3.828 0.020 1 246 24 24 GLU HB2 H 2.258 0.020 2 247 24 24 GLU HB3 H 1.987 0.020 2 248 24 24 GLU HG2 H 2.384 0.020 1 249 24 24 GLU HG3 H 2.384 0.020 1 250 24 24 GLU C C 178.227 0.300 1 251 24 24 GLU CA C 60.886 0.300 1 252 24 24 GLU CB C 29.545 0.300 1 253 24 24 GLU CG C 38.6663 0.300 1 254 24 24 GLU N N 119.418 0.100 1 255 25 25 ALA H H 8.207 0.020 1 256 25 25 ALA HA H 4.243 0.020 1 257 25 25 ALA HB H 1.584 0.020 1 258 25 25 ALA C C 180.522 0.300 1 259 25 25 ALA CA C 55.244 0.300 1 260 25 25 ALA CB C 17.564 0.300 1 261 25 25 ALA N N 120.107 0.100 1 262 26 26 TRP H H 7.631 0.020 1 263 26 26 TRP HA H 4.101 0.020 1 264 26 26 TRP HB2 H 3.360 0.020 1 265 26 26 TRP HB3 H 3.200 0.020 1 266 26 26 TRP HD1 H 7.248 0.020 1 267 26 26 TRP HE1 H 10.164 0.020 1 268 26 26 TRP HZ2 H 6.597 0.020 1 269 26 26 TRP C C 177.712 0.300 1 270 26 26 TRP CA C 62.550 0.300 1 271 26 26 TRP CB C 28.114 0.300 1 272 26 26 TRP CD1 C 127.365 0.300 1 273 26 26 TRP CE2 C 158.596 0.300 1 274 26 26 TRP CZ2 C 103.184 0.300 1 275 26 26 TRP N N 120.649 0.100 1 276 26 26 TRP NE1 N 129.645 0.100 1 277 27 27 ILE H H 8.574 0.020 1 278 27 27 ILE HA H 3.263 0.020 1 279 27 27 ILE HB H 2.000 0.020 1 280 27 27 ILE HG12 H 1.238 0.020 1 281 27 27 ILE HG13 H 1.238 0.020 1 282 27 27 ILE HG2 H 0.984 0.020 1 283 27 27 ILE HD1 H 0.680 0.020 1 284 27 27 ILE C C 177.605 0.300 1 285 27 27 ILE CA C 65.278 0.300 1 286 27 27 ILE CB C 38.286 0.300 1 287 27 27 ILE CG1 C 29.093 0.300 1 288 27 27 ILE CG2 C 18.318 0.300 1 289 27 27 ILE CD1 C 15.634 0.300 1 290 27 27 ILE N N 118.334 0.100 1 291 28 28 ASN H H 8.749 0.020 1 292 28 28 ASN HA H 4.359 0.020 1 293 28 28 ASN HB2 H 2.796 0.020 1 294 28 28 ASN HB3 H 2.796 0.020 1 295 28 28 ASN HD21 H 7.545 0.020 2 296 28 28 ASN HD22 H 6.940 0.020 2 297 28 28 ASN C C 178.227 0.300 1 298 28 28 ASN CA C 56.145 0.300 1 299 28 28 ASN CB C 37.683 0.300 1 300 28 28 ASN CG C 175.781 0.300 1 301 28 28 ASN N N 116.961 0.100 1 302 28 28 ASN ND2 N 111.429 0.100 1 303 29 29 GLU H H 7.624 0.020 1 304 29 29 GLU HA H 4.049 0.020 1 305 29 29 GLU HB2 H 1.971 0.020 1 306 29 29 GLU HB3 H 1.971 0.020 1 307 29 29 GLU HG2 H 2.294 0.020 1 308 29 29 GLU HG3 H 2.294 0.020 1 309 29 29 GLU C C 179.361 0.300 1 310 29 29 GLU CA C 59.033 0.300 1 311 29 29 GLU CB C 29.093 0.300 1 312 29 29 GLU CG C 35.875 0.300 1 313 29 29 GLU N N 119.679 0.100 1 314 30 30 LYS H H 7.805 0.020 1 315 30 30 LYS HA H 3.792 0.020 1 316 30 30 LYS HB2 H 1.298 0.020 1 317 30 30 LYS HB3 H 1.298 0.020 1 318 30 30 LYS HG2 H 1.043 0.020 1 319 30 30 LYS HG3 H 1.043 0.020 1 320 30 30 LYS HD2 H 1.624 0.020 1 321 30 30 LYS HD3 H 1.624 0.020 1 322 30 30 LYS HE2 H 2.810 0.020 2 323 30 30 LYS HE3 H 2.305 0.020 2 324 30 30 LYS C C 178.398 0.300 1 325 30 30 LYS CA C 56.192 0.300 1 326 30 30 LYS CB C 30.299 0.300 1 327 30 30 LYS CE C 42.204 0.300 1 328 30 30 LYS N N 117.598 0.100 1 329 31 31 MET H H 8.740 0.020 1 330 31 31 MET HA H 4.011 0.020 1 331 31 31 MET HB2 H 2.177 0.020 2 332 31 31 MET HB3 H 1.996 0.020 2 333 31 31 MET HG2 H 2.615 0.020 1 334 31 31 MET HG3 H 2.615 0.020 1 335 31 31 MET HE H 2.025 0.020 1 336 31 31 MET C C 178.248 0.300 1 337 31 31 MET CA C 57.484 0.300 1 338 31 31 MET CB C 30.977 0.300 1 339 31 31 MET CG C 32.635 0.300 1 340 31 31 MET CE C 16.869 0.300 1 341 31 31 MET N N 120.255 0.100 1 342 32 32 THR H H 7.165 0.020 1 343 32 32 THR HA H 3.891 0.020 1 344 32 32 THR HB H 4.217 0.020 1 345 32 32 THR HG2 H 1.211 0.020 1 346 32 32 THR C C 176.038 0.300 1 347 32 32 THR CA C 65.639 0.300 1 348 32 32 THR CB C 68.427 0.300 1 349 32 32 THR CG2 C 21.786 0.300 1 350 32 32 THR N N 112.333 0.100 1 351 33 33 LEU H H 7.049 0.020 1 352 33 33 LEU HA H 4.150 0.020 1 353 33 33 LEU HB2 H 1.626 0.020 1 354 33 33 LEU HB3 H 1.626 0.020 1 355 33 33 LEU HD1 H 0.566 0.020 2 356 33 33 LEU HD2 H 0.773 0.020 2 357 33 33 LEU C C 179.793 0.300 1 358 33 33 LEU CA C 57.527 0.300 1 359 33 33 LEU CB C 41.903 0.300 1 360 33 33 LEU CG C 26.456 0.300 1 361 33 33 LEU CD1 C 24.497 0.300 2 362 33 33 LEU CD2 C 23.969 0.300 2 363 33 33 LEU N N 121.450 0.100 1 364 34 34 VAL H H 8.147 0.020 1 365 34 34 VAL HA H 3.792 0.020 1 366 34 34 VAL HB H 1.974 0.020 1 367 34 34 VAL HG1 H 0.554 0.020 2 368 34 34 VAL HG2 H 0.554 0.020 2 369 34 34 VAL C C 175.781 0.300 1 370 34 34 VAL CA C 64.057 0.300 1 371 34 34 VAL CB C 31.203 0.300 1 372 34 34 VAL CG1 C 21.257 0.300 2 373 34 34 VAL CG2 C 20.980 0.300 2 374 34 34 VAL N N 113.928 0.100 1 375 35 35 ALA H H 7.461 0.020 1 376 35 35 ALA HA H 4.434 0.020 1 377 35 35 ALA HB H 1.450 0.020 1 378 35 35 ALA C C 177.293 0.300 1 379 35 35 ALA CA C 51.842 0.300 1 380 35 35 ALA CB C 18.318 0.300 1 381 35 35 ALA N N 120.625 0.100 1 382 36 36 SER H H 6.934 0.020 1 383 36 36 SER HA H 4.152 0.020 1 384 36 36 SER HB2 H 3.766 0.020 2 385 36 36 SER HB3 H 3.611 0.020 2 386 36 36 SER C C 175.095 0.300 1 387 36 36 SER CA C 58.432 0.300 1 388 36 36 SER CB C 63.680 0.300 1 389 36 36 SER N N 111.775 0.100 1 390 37 37 GLU H H 8.487 0.020 1 391 37 37 GLU HA H 4.281 0.020 1 392 37 37 GLU HB2 H 2.193 0.020 2 393 37 37 GLU HB3 H 1.819 0.020 2 394 37 37 GLU HG2 H 2.744 0.020 1 395 37 37 GLU HG3 H 2.744 0.020 1 396 37 37 GLU C C 174.301 0.300 1 397 37 37 GLU CA C 55.287 0.300 1 398 37 37 GLU CB C 28.792 0.300 1 399 37 37 GLU CG C 36.327 0.300 1 400 37 37 GLU N N 125.424 0.100 1 401 38 38 ASP H H 7.606 0.020 1 402 38 38 ASP HA H 4.499 0.020 1 403 38 38 ASP HB2 H 2.644 0.020 2 404 38 38 ASP HB3 H 2.490 0.020 2 405 38 38 ASP C C 174.966 0.300 1 406 38 38 ASP CA C 53.156 0.300 1 407 38 38 ASP CB C 40.547 0.300 1 408 38 38 ASP N N 119.048 0.100 1 409 39 39 TYR H H 8.379 0.020 1 410 39 39 TYR HA H 4.628 0.020 1 411 39 39 TYR HB2 H 3.327 0.020 2 412 39 39 TYR HB3 H 2.799 0.020 2 413 39 39 TYR C C 174.966 0.300 1 414 39 39 TYR CA C 56.572 0.300 1 415 39 39 TYR CB C 38.437 0.300 1 416 39 39 TYR N N 124.337 0.100 1 417 40 40 GLY H H 7.920 0.020 1 418 40 40 GLY HA2 H 4.059 0.020 2 419 40 40 GLY HA3 H 3.828 0.020 2 420 40 40 GLY C C 173.700 0.300 1 421 40 40 GLY CA C 44.616 0.300 1 422 40 40 GLY N N 106.365 0.100 1 423 41 41 ASP H H 8.319 0.020 1 424 41 41 ASP HA H 4.757 0.020 1 425 41 41 ASP HB2 H 2.838 0.020 2 426 41 41 ASP HB3 H 2.747 0.020 2 427 41 41 ASP C C 175.974 0.300 1 428 41 41 ASP CA C 54.185 0.300 1 429 41 41 ASP CB C 40.999 0.300 1 430 41 41 ASP N N 117.917 0.100 1 431 42 42 THR H H 7.738 0.020 1 432 42 42 THR HA H 4.033 0.020 1 433 42 42 THR HB H 4.615 0.020 1 434 42 42 THR HG2 H 1.289 0.020 1 435 42 42 THR C C 174.623 0.300 1 436 42 42 THR CA C 59.353 0.300 1 437 42 42 THR CB C 72.421 0.300 1 438 42 42 THR CG2 C 21.784 0.300 1 439 42 42 THR N N 109.890 0.100 1 440 43 43 LEU H H 8.745 0.020 1 441 43 43 LEU HA H 4.245 0.020 1 442 43 43 LEU HB2 H 1.742 0.020 1 443 43 43 LEU HB3 H 1.742 0.020 1 444 43 43 LEU HD1 H 0.954 0.020 2 445 43 43 LEU HD2 H 0.954 0.020 2 446 43 43 LEU C C 178.931 0.300 1 447 43 43 LEU CA C 58.086 0.300 1 448 43 43 LEU CB C 40.999 0.300 1 449 43 43 LEU CG C 26.757 0.300 1 450 43 43 LEU CD1 C 24.694 0.300 2 451 43 43 LEU CD2 C 23.969 0.300 2 452 43 43 LEU N N 122.584 0.100 1 453 44 44 ALA H H 8.420 0.020 1 454 44 44 ALA HA H 4.256 0.020 1 455 44 44 ALA HB H 1.484 0.020 1 456 44 44 ALA C C 180.756 0.300 1 457 44 44 ALA CA C 54.684 0.300 1 458 44 44 ALA CB C 17.886 0.300 1 459 44 44 ALA N N 119.826 0.100 1 460 45 45 ALA H H 8.078 0.020 1 461 45 45 ALA HA H 4.330 0.020 1 462 45 45 ALA HB H 1.703 0.020 1 463 45 45 ALA C C 180.908 0.300 1 464 45 45 ALA CA C 54.314 0.300 1 465 45 45 ALA CB C 18.996 0.300 1 466 45 45 ALA N N 121.692 0.100 1 467 46 46 ILE H H 8.371 0.020 1 468 46 46 ILE HA H 3.766 0.020 1 469 46 46 ILE HB H 2.064 0.020 1 470 46 46 ILE HG12 H 1.676 0.020 1 471 46 46 ILE HG13 H 1.676 0.020 1 472 46 46 ILE HG2 H 1.018 0.020 1 473 46 46 ILE HD1 H 0.850 0.020 1 474 46 46 ILE C C 177.991 0.300 1 475 46 46 ILE CA C 65.278 0.300 1 476 46 46 ILE CB C 38.286 0.300 1 477 46 46 ILE CG1 C 29.169 0.300 1 478 46 46 ILE CG2 C 17.564 0.300 1 479 46 46 ILE CD1 C 13.646 0.300 1 480 46 46 ILE N N 120.466 0.100 1 481 47 47 GLN H H 8.489 0.020 1 482 47 47 GLN HA H 4.127 0.020 1 483 47 47 GLN HB2 H 2.270 0.020 2 484 47 47 GLN HB3 H 2.129 0.020 2 485 47 47 GLN HG2 H 2.552 0.020 1 486 47 47 GLN HG3 H 2.552 0.020 1 487 47 47 GLN HE21 H 6.952 0.020 2 488 47 47 GLN HE22 H 7.519 0.020 2 489 47 47 GLN C C 179.814 0.300 1 490 47 47 GLN CA C 59.034 0.300 1 491 47 47 GLN CB C 27.737 0.300 1 492 47 47 GLN CG C 34.142 0.300 1 493 47 47 GLN CD C 179.943 0.300 1 494 47 47 GLN N N 118.334 0.100 1 495 47 47 GLN NE2 N 111.765 0.100 1 496 48 48 GLY H H 8.130 0.020 1 497 48 48 GLY HA2 H 4.062 0.020 1 498 48 48 GLY HA3 H 4.062 0.020 1 499 48 48 GLY C C 176.854 0.300 1 500 48 48 GLY CA C 46.888 0.300 1 501 48 48 GLY N N 106.986 0.100 1 502 49 49 LEU H H 8.255 0.020 1 503 49 49 LEU HA H 4.217 0.020 1 504 49 49 LEU HB2 H 2.180 0.020 2 505 49 49 LEU HB3 H 1.420 0.020 2 506 49 49 LEU HG H 1.882 0.020 1 507 49 49 LEU HD1 H 0.799 0.020 2 508 49 49 LEU HD2 H 0.799 0.020 2 509 49 49 LEU C C 181.208 0.300 1 510 49 49 LEU CA C 57.527 0.300 1 511 49 49 LEU CB C 41.550 0.300 1 512 49 49 LEU CG C 25.627 0.300 1 513 49 49 LEU CD1 C 22.161 0.300 2 514 49 49 LEU CD2 C 22.161 0.300 2 515 49 49 LEU N N 123.512 0.100 1 516 50 50 LEU H H 8.882 0.020 1 517 50 50 LEU HA H 4.011 0.020 1 518 50 50 LEU HB2 H 2.142 0.020 1 519 50 50 LEU HB3 H 2.142 0.020 1 520 50 50 LEU HG H 1.726 0.020 1 521 50 50 LEU HD1 H 0.980 0.020 2 522 50 50 LEU HD2 H 0.980 0.020 2 523 50 50 LEU C C 179.621 0.300 1 524 50 50 LEU CA C 58.388 0.300 1 525 50 50 LEU CB C 41.978 0.300 1 526 50 50 LEU CG C 28.457 0.300 1 527 50 50 LEU CD1 C 24.396 0.300 2 528 50 50 LEU CD2 C 25.068 0.300 2 529 50 50 LEU N N 124.079 0.100 1 530 51 51 LYS H H 7.941 0.020 1 531 51 51 LYS HA H 4.346 0.020 1 532 51 51 LYS HB2 H 2.064 0.020 1 533 51 51 LYS HB3 H 2.064 0.020 1 534 51 51 LYS HD2 H 1.676 0.020 1 535 51 51 LYS HD3 H 1.676 0.020 1 536 51 51 LYS HE2 H 3.506 0.020 1 537 51 51 LYS HE3 H 3.506 0.020 1 538 51 51 LYS C C 180.415 0.300 1 539 51 51 LYS CA C 58.467 0.300 1 540 51 51 LYS CB C 31.580 0.300 1 541 51 51 LYS CG C 24.798 0.300 1 542 51 51 LYS CD C 27.827 0.300 1 543 51 51 LYS CE C 41.891 0.300 1 544 51 51 LYS N N 120.537 0.100 1 545 52 52 LYS H H 8.059 0.020 1 546 52 52 LYS HA H 4.294 0.020 1 547 52 52 LYS HB2 H 2.051 0.020 1 548 52 52 LYS HB3 H 2.051 0.020 1 549 52 52 LYS HG2 H 1.560 0.020 1 550 52 52 LYS HG3 H 1.560 0.020 1 551 52 52 LYS HD2 H 1.740 0.020 1 552 52 52 LYS HD3 H 1.740 0.020 1 553 52 52 LYS HE2 H 3.458 0.020 1 554 52 52 LYS HE3 H 3.458 0.020 1 555 52 52 LYS C C 179.793 0.300 1 556 52 52 LYS CA C 59.594 0.300 1 557 52 52 LYS CB C 32.409 0.300 1 558 52 52 LYS CG C 25.778 0.300 1 559 52 52 LYS CD C 29.395 0.300 1 560 52 52 LYS CE C 41.828 0.300 1 561 52 52 LYS N N 120.08 0.100 1 562 53 53 HIS H H 8.560 0.020 1 563 53 53 HIS HA H 4.307 0.020 1 564 53 53 HIS HB2 H 3.160 0.020 2 565 53 53 HIS HB3 H 3.482 0.020 2 566 53 53 HIS C C 177.143 0.300 1 567 53 53 HIS CA C 60.705 0.300 1 568 53 53 HIS CB C 31.055 0.300 1 569 53 53 HIS N N 122.845 0.100 1 570 54 54 GLU H H 8.427 0.020 1 571 54 54 GLU HA H 4.294 0.020 1 572 54 54 GLU HB2 H 2.348 0.020 1 573 54 54 GLU HB3 H 2.348 0.020 1 574 54 54 GLU HG2 H 2.616 0.020 1 575 54 54 GLU HG3 H 2.616 0.020 1 576 54 54 GLU C C 179.192 0.300 1 577 54 54 GLU CA C 59.637 0.300 1 578 54 54 GLU CB C 29.395 0.300 1 579 54 54 GLU CG C 36.252 0.300 1 580 54 54 GLU N N 119.631 0.100 1 581 55 55 ALA H H 7.803 0.020 1 582 55 55 ALA HA H 4.292 0.020 1 583 55 55 ALA HB H 1.695 0.020 1 584 55 55 ALA C C 180.565 0.300 1 585 55 55 ALA CA C 54.943 0.300 1 586 55 55 ALA CB C 17.640 0.300 1 587 55 55 ALA N N 121.625 0.100 1 588 56 56 PHE H H 7.900 0.020 1 589 56 56 PHE HA H 4.655 0.020 1 590 56 56 PHE HB2 H 3.315 0.020 1 591 56 56 PHE HB3 H 3.315 0.020 1 592 56 56 PHE HD1 H 6.921 0.020 3 593 56 56 PHE HD2 H 6.921 0.020 3 594 56 56 PHE C C 176.489 0.300 1 595 56 56 PHE CA C 60.584 0.300 1 596 56 56 PHE CB C 36.930 0.300 1 597 56 56 PHE CD1 C 130.278 0.300 3 598 56 56 PHE CD2 C 130.278 0.300 3 599 56 56 PHE N N 120.659 0.100 1 600 57 57 GLU H H 8.639 0.020 1 601 57 57 GLU HA H 3.688 0.020 1 602 57 57 GLU HB2 H 2.090 0.020 2 603 57 57 GLU HB3 H 2.322 0.020 2 604 57 57 GLU HG2 H 2.526 0.020 1 605 57 57 GLU HG3 H 2.526 0.020 1 606 57 57 GLU C C 179.943 0.300 1 607 57 57 GLU CA C 59.891 0.300 1 608 57 57 GLU CB C 29.169 0.300 1 609 57 57 GLU CG C 36.628 0.300 1 610 57 57 GLU N N 121.320 0.100 1 611 58 58 THR H H 8.027 0.020 1 612 58 58 THR HA H 4.062 0.020 1 613 58 58 THR HB H 4.436 0.020 1 614 58 58 THR HG2 H 1.315 0.020 1 615 58 58 THR C C 176.489 0.300 1 616 58 58 THR CA C 66.544 0.300 1 617 58 58 THR CB C 68.578 0.300 1 618 58 58 THR CG2 C 21.709 0.300 1 619 58 58 THR N N 116.434 0.100 1 620 59 59 ASP H H 7.698 0.020 1 621 59 59 ASP HA H 4.629 0.020 1 622 59 59 ASP HB2 H 3.121 0.020 1 623 59 59 ASP HB3 H 3.121 0.020 1 624 59 59 ASP C C 178.656 0.300 1 625 59 59 ASP CA C 56.823 0.300 1 626 59 59 ASP CB C 41.300 0.300 1 627 59 59 ASP N N 123.391 0.100 1 628 60 60 PHE H H 9.537 0.020 1 629 60 60 PHE HA H 4.836 0.020 1 630 60 60 PHE HB2 H 3.237 0.020 2 631 60 60 PHE HB3 H 2.722 0.020 2 632 60 60 PHE C C 178.004 0.300 1 633 60 60 PHE CA C 56.536 0.300 1 634 60 60 PHE CB C 37.156 0.300 1 635 60 60 PHE N N 121.007 0.100 1 636 61 61 THR H H 8.222 0.020 1 637 61 61 THR HA H 3.585 0.020 1 638 61 61 THR HB H 4.423 0.020 1 639 61 61 THR HG2 H 1.224 0.020 1 640 61 61 THR C C 175.695 0.300 1 641 61 61 THR CA C 67.523 0.300 1 642 61 61 THR CB C 68.379 0.300 1 643 61 61 THR CG2 C 21.784 0.300 1 644 61 61 THR N N 116.559 0.100 1 645 62 62 VAL H H 7.028 0.020 1 646 62 62 VAL HA H 3.814 0.020 1 647 62 62 VAL HB H 2.280 0.020 1 648 62 62 VAL HG1 H 1.070 0.020 2 649 62 62 VAL HG2 H 0.644 0.020 2 650 62 62 VAL C C 179.750 0.300 1 651 62 62 VAL CA C 66.091 0.300 1 652 62 62 VAL CB C 30.977 0.300 1 653 62 62 VAL CG1 C 20.428 0.300 2 654 62 62 VAL CG2 C 22.010 0.300 2 655 62 62 VAL N N 120.528 0.100 1 656 63 63 HIS H H 7.851 0.020 1 657 63 63 HIS HA H 3.804 0.020 1 658 63 63 HIS HB2 H 2.902 0.020 2 659 63 63 HIS HB3 H 2.541 0.020 2 660 63 63 HIS HD2 H 7.120 0.020 1 661 63 63 HIS C C 176.661 0.300 1 662 63 63 HIS CA C 60.277 0.300 1 663 63 63 HIS CB C 27.360 0.300 1 664 63 63 HIS CD2 C 117.967 0.300 1 665 63 63 HIS N N 118.587 0.100 1 666 64 64 LYS H H 9.097 0.020 1 667 64 64 LYS HA H 3.843 0.020 1 668 64 64 LYS HB2 H 1.768 0.020 1 669 64 64 LYS HB3 H 1.768 0.020 1 670 64 64 LYS HG2 H 1.096 0.020 1 671 64 64 LYS HG3 H 1.096 0.020 1 672 64 64 LYS HD2 H 1.199 0.020 1 673 64 64 LYS HD3 H 1.199 0.020 1 674 64 64 LYS HE2 H 2.751 0.020 1 675 64 64 LYS HE3 H 3.554 0.020 1 676 64 64 LYS C C 179.321 0.300 1 677 64 64 LYS CA C 60.920 0.300 1 678 64 64 LYS CB C 31.881 0.300 1 679 64 64 LYS CG C 26.381 0.300 1 680 64 64 LYS CD C 29.258 0.300 1 681 64 64 LYS CE C 40.396 0.300 1 682 64 64 LYS N N 122.184 0.100 1 683 65 65 ASP H H 7.408 0.020 1 684 65 65 ASP HA H 4.537 0.020 1 685 65 65 ASP HB2 H 2.812 0.020 1 686 65 65 ASP HB3 H 2.812 0.020 1 687 65 65 ASP C C 178.506 0.300 1 688 65 65 ASP CA C 57.231 0.300 1 689 65 65 ASP CB C 39.492 0.300 1 690 65 65 ASP N N 119.752 0.100 1 691 66 66 ARG H H 7.750 0.020 1 692 66 66 ARG HA H 4.033 0.020 1 693 66 66 ARG HB3 H 1.871 0.020 1 694 66 66 ARG HG2 H 1.585 0.020 1 695 66 66 ARG HG3 H 1.585 0.020 1 696 66 66 ARG HD2 H 3.346 0.020 1 697 66 66 ARG HD3 H 3.346 0.020 1 698 66 66 ARG C C 179.471 0.300 1 699 66 66 ARG CA C 59.292 0.300 1 700 66 66 ARG CB C 29.093 0.300 1 701 66 66 ARG CG C 27.662 0.300 1 702 66 66 ARG CD C 42.883 0.300 1 703 66 66 ARG N N 120.995 0.100 1 704 67 67 VAL H H 9.009 0.020 1 705 67 67 VAL HA H 3.857 0.020 1 706 67 67 VAL HB H 2.370 0.020 1 707 67 67 VAL HG1 H 1.224 0.020 2 708 67 67 VAL HG2 H 1.018 0.020 2 709 67 67 VAL C C 178.141 0.300 1 710 67 67 VAL CA C 67.673 0.300 1 711 67 67 VAL CB C 30.977 0.300 1 712 67 67 VAL CG1 C 23.969 0.300 2 713 67 67 VAL CG2 C 21.106 0.300 2 714 67 67 VAL N N 120.648 0.100 1 715 68 68 ASN H H 8.074 0.020 1 716 68 68 ASN HA H 4.565 0.020 1 717 68 68 ASN HB2 H 2.967 0.020 2 718 68 68 ASN HB3 H 3.160 0.020 2 719 68 68 ASN HD21 H 6.816 0.020 2 720 68 68 ASN HD22 H 7.914 0.020 2 721 68 68 ASN C C 178.527 0.300 1 722 68 68 ASN CA C 56.493 0.300 1 723 68 68 ASN CB C 36.930 0.300 1 724 68 68 ASN CG C 175.91 0.300 1 725 68 68 ASN N N 119.704 0.100 1 726 68 68 ASN ND2 N 112.588 0.100 1 727 69 69 ASP H H 8.127 0.020 1 728 69 69 ASP HA H 4.578 0.020 1 729 69 69 ASP HB2 H 3.018 0.020 2 730 69 69 ASP HB3 H 2.838 0.020 2 731 69 69 ASP C C 178.806 0.300 1 732 69 69 ASP CA C 57.742 0.300 1 733 69 69 ASP CB C 40.170 0.300 1 734 69 69 ASP N N 123.366 0.100 1 735 70 70 VAL H H 8.773 0.020 1 736 70 70 VAL HA H 4.114 0.020 1 737 70 70 VAL HB H 2.335 0.020 1 738 70 70 VAL HG1 H 1.057 0.020 2 739 70 70 VAL HG2 H 0.941 0.020 2 740 70 70 VAL C C 179.278 0.300 1 741 70 70 VAL CA C 66.139 0.300 1 742 70 70 VAL CB C 31.881 0.300 1 743 70 70 VAL CG1 C 24.045 0.300 2 744 70 70 VAL CG2 C 22.839 0.300 2 745 70 70 VAL N N 123.275 0.100 1 746 71 71 CYS H H 8.735 0.020 1 747 71 71 CYS HA H 4.537 0.020 1 748 71 71 CYS HB2 H 3.145 0.020 1 749 71 71 CYS HB3 H 3.145 0.020 1 750 71 71 CYS C C 179.471 0.300 1 751 71 71 CYS CA C 64.718 0.300 1 752 71 71 CYS CB C 26.230 0.300 1 753 71 71 CYS N N 118.195 0.100 1 754 72 72 ALA H H 8.278 0.020 1 755 72 72 ALA HA H 4.230 0.020 1 756 72 72 ALA HB H 1.626 0.020 1 757 72 72 ALA C C 180.779 0.300 1 758 72 72 ALA CA C 55.287 0.300 1 759 72 72 ALA CB C 17.263 0.300 1 760 72 72 ALA N N 123.612 0.100 1 761 73 73 ASN H H 8.124 0.020 1 762 73 73 ASN HA H 4.668 0.020 1 763 73 73 ASN HB2 H 3.305 0.020 1 764 73 73 ASN HB3 H 3.305 0.020 1 765 73 73 ASN HD21 H 7.870 0.020 2 766 73 73 ASN HD22 H 7.021 0.020 2 767 73 73 ASN C C 177.948 0.300 1 768 73 73 ASN CA C 56.159 0.300 1 769 73 73 ASN CB C 38.572 0.300 1 770 73 73 ASN CG C 175.867 0.300 1 771 73 73 ASN N N 118.259 0.100 1 772 73 73 ASN ND2 N 111.270 0.100 1 773 74 74 GLY H H 8.738 0.020 1 774 74 74 GLY HA2 H 3.869 0.020 1 775 74 74 GLY HA3 H 3.869 0.020 1 776 74 74 GLY C C 175.181 0.300 1 777 74 74 GLY CA C 48.526 0.300 1 778 74 74 GLY N N 108.762 0.100 1 779 75 75 GLU H H 8.489 0.020 1 780 75 75 GLU HA H 3.970 0.020 1 781 75 75 GLU HB2 H 2.217 0.020 1 782 75 75 GLU HB3 H 2.217 0.020 1 783 75 75 GLU HG2 H 2.539 0.020 2 784 75 75 GLU HG3 H 2.539 0.020 2 785 75 75 GLU C C 179.664 0.300 1 786 75 75 GLU CA C 59.680 0.300 1 787 75 75 GLU CB C 28.867 0.300 1 788 75 75 GLU CG C 36.252 0.300 1 789 75 75 GLU N N 120.131 0.100 1 790 76 76 ASP H H 7.961 0.020 1 791 76 76 ASP HA H 4.488 0.020 1 792 76 76 ASP HB2 H 2.902 0.020 1 793 76 76 ASP HB3 H 2.902 0.020 1 794 76 76 ASP C C 178.527 0.300 1 795 76 76 ASP CA C 57.613 0.300 1 796 76 76 ASP CB C 40.773 0.300 1 797 76 76 ASP N N 121.076 0.100 1 798 77 77 LEU H H 8.146 0.020 1 799 77 77 LEU HA H 3.959 0.020 1 800 77 77 LEU HB2 H 2.129 0.020 1 801 77 77 LEU HB3 H 2.129 0.020 1 802 77 77 LEU HD1 H 1.010 0.020 2 803 77 77 LEU HD2 H 1.010 0.020 2 804 77 77 LEU C C 179.943 0.300 1 805 77 77 LEU CA C 58.086 0.300 1 806 77 77 LEU CB C 41.376 0.300 1 807 77 77 LEU CG C 26.079 0.300 1 808 77 77 LEU CD1 C 25.326 0.300 2 809 77 77 LEU CD2 C 23.442 0.300 2 810 77 77 LEU N N 119.165 0.100 1 811 78 78 ILE H H 7.981 0.020 1 812 78 78 ILE HA H 3.582 0.020 1 813 78 78 ILE HB H 1.855 0.020 1 814 78 78 ILE HG2 H 0.862 0.020 1 815 78 78 ILE HD1 H 0.656 0.020 1 816 78 78 ILE CA C 65.795 0.300 1 817 78 78 ILE CB C 37.759 0.300 1 818 78 78 ILE CG1 C 29.470 0.300 1 819 78 78 ILE CG2 C 17.112 0.300 1 820 78 78 ILE CD1 C 14.174 0.300 1 821 78 78 ILE N N 119.419 0.100 1 822 79 79 LYS HA H 4.127 0.020 1 823 79 79 LYS HB2 H 2.077 0.020 1 824 79 79 LYS HB3 H 2.077 0.020 1 825 79 79 LYS HG2 H 1.521 0.020 1 826 79 79 LYS HG3 H 1.521 0.020 1 827 79 79 LYS HD2 H 1.701 0.020 1 828 79 79 LYS HD3 H 1.701 0.020 1 829 79 79 LYS HE2 H 3.055 0.020 1 830 79 79 LYS HE3 H 3.055 0.020 1 831 79 79 LYS C C 178.227 0.300 1 832 79 79 LYS CA C 59.292 0.300 1 833 79 79 LYS CB C 32.032 0.300 1 834 79 79 LYS CG C 25.326 0.300 1 835 79 79 LYS CD C 29.395 0.300 1 836 79 79 LYS CE C 41.838 0.300 1 837 80 80 LYS H H 7.625 0.020 1 838 80 80 LYS HA H 4.346 0.020 1 839 80 80 LYS HB2 H 1.986 0.020 1 840 80 80 LYS HB3 H 1.986 0.020 1 841 80 80 LYS HG2 H 1.611 0.020 1 842 80 80 LYS HG3 H 1.611 0.020 1 843 80 80 LYS HD2 H 1.714 0.020 1 844 80 80 LYS HD3 H 1.714 0.020 1 845 80 80 LYS C C 176.360 0.300 1 846 80 80 LYS CA C 57.017 0.300 1 847 80 80 LYS CB C 32.258 0.300 1 848 80 80 LYS CG C 25.326 0.300 1 849 80 80 LYS CD C 29.093 0.300 1 850 80 80 LYS CE C 41.602 0.300 1 851 80 80 LYS N N 116.717 0.100 1 852 81 81 ASN H H 8.119 0.020 1 853 81 81 ASN HA H 4.484 0.020 1 854 81 81 ASN CA C 53.413 0.300 1 855 81 81 ASN CB C 38.065 0.300 1 856 81 81 ASN N N 116.080 0.100 1 857 84 84 HIS HA H 4.668 0.020 1 858 84 84 HIS HB2 H 2.552 0.020 2 859 84 84 HIS HB3 H 2.552 0.020 2 860 84 84 HIS C C 175.223 0.300 1 861 84 84 HIS CA C 55.994 0.300 1 862 84 84 HIS CB C 28.585 0.300 1 863 85 85 VAL H H 7.532 0.020 1 864 85 85 VAL HA H 3.621 0.020 1 865 85 85 VAL HB H 2.241 0.020 1 866 85 85 VAL HG1 H 1.096 0.020 2 867 85 85 VAL HG2 H 1.096 0.020 2 868 85 85 VAL C C 176.768 0.300 1 869 85 85 VAL CA C 66.871 0.300 1 870 85 85 VAL CB C 31.429 0.300 1 871 85 85 VAL CG1 C 22.161 0.300 2 872 85 85 VAL CG2 C 22.161 0.300 2 873 85 85 VAL N N 119.024 0.100 1 874 86 86 GLU H H 9.036 0.020 1 875 86 86 GLU HA H 4.110 0.020 1 876 86 86 GLU HB2 H 2.062 0.020 1 877 86 86 GLU HB3 H 2.062 0.020 1 878 86 86 GLU HG2 H 2.372 0.020 1 879 86 86 GLU HG3 H 2.372 0.020 1 880 86 86 GLU C C 179.106 0.300 1 881 86 86 GLU CA C 60.369 0.300 1 882 86 86 GLU CB C 28.716 0.300 1 883 86 86 GLU CG C 36.327 0.300 1 884 86 86 GLU N N 122.464 0.100 1 885 87 87 ASN H H 8.117 0.020 1 886 87 87 ASN HA H 4.771 0.020 1 887 87 87 ASN HB2 H 3.108 0.020 2 888 87 87 ASN HB3 H 3.044 0.020 2 889 87 87 ASN C C 177.905 0.300 1 890 87 87 ASN CA C 56.062 0.300 1 891 87 87 ASN CB C 38.814 0.300 1 892 87 87 ASN N N 118.403 0.100 1 893 88 88 ILE H H 8.579 0.020 1 894 88 88 ILE HA H 3.895 0.020 1 895 88 88 ILE HB H 1.714 0.020 1 896 88 88 ILE HG12 H 1.654 0.020 1 897 88 88 ILE HG13 H 1.654 0.020 1 898 88 88 ILE HG2 H 0.709 0.020 1 899 88 88 ILE HD1 H 0.631 0.020 1 900 88 88 ILE C C 178.076 0.300 1 901 88 88 ILE CA C 66.047 0.300 1 902 88 88 ILE CB C 38.135 0.300 1 903 88 88 ILE CG1 C 29.470 0.300 1 904 88 88 ILE CG2 C 17.188 0.300 1 905 88 88 ILE CD1 C 14.174 0.300 1 906 88 88 ILE N N 120.249 0.100 1 907 89 89 THR H H 8.455 0.020 1 908 89 89 THR HA H 3.959 0.020 1 909 89 89 THR HB H 4.359 0.020 1 910 89 89 THR HG2 H 1.328 0.020 1 911 89 89 THR C C 176.661 0.300 1 912 89 89 THR CA C 67.431 0.300 1 913 89 89 THR CB C 68.578 0.300 1 914 89 89 THR CG2 C 21.106 0.300 1 915 89 89 THR N N 115.112 0.100 1 916 90 90 ALA H H 7.975 0.020 1 917 90 90 ALA HA H 4.124 0.020 1 918 90 90 ALA HB H 1.729 0.020 1 919 90 90 ALA C C 181.659 0.300 1 920 90 90 ALA CA C 55.316 0.300 1 921 90 90 ALA CB C 18.092 0.300 1 922 90 90 ALA N N 123.221 0.100 1 923 91 91 LYS H H 8.546 0.020 1 924 91 91 LYS HA H 4.271 0.020 1 925 91 91 LYS HB2 H 1.922 0.020 1 926 91 91 LYS HB3 H 1.922 0.020 1 927 91 91 LYS HG2 H 1.732 0.020 1 928 91 91 LYS HG3 H 1.732 0.020 1 929 91 91 LYS HD2 H 1.916 0.020 1 930 91 91 LYS HD3 H 1.916 0.020 1 931 91 91 LYS HE2 H 2.449 0.020 1 932 91 91 LYS HE3 H 2.449 0.020 1 933 91 91 LYS C C 180.329 0.300 1 934 91 91 LYS CA C 58.775 0.300 1 935 91 91 LYS CB C 32.866 0.300 1 936 91 91 LYS CG C 24.271 0.300 1 937 91 91 LYS CD C 31.052 0.300 1 938 91 91 LYS CE C 41.903 0.300 1 939 91 91 LYS N N 118.539 0.100 1 940 92 92 MET H H 8.586 0.020 1 941 92 92 MET HA H 4.260 0.020 1 942 92 92 MET HB2 H 2.517 0.020 1 943 92 92 MET HB3 H 2.517 0.020 1 944 92 92 MET HG2 H 2.600 0.020 1 945 92 92 MET HG3 H 2.600 0.020 1 946 92 92 MET HE H 2.145 0.020 1 947 92 92 MET C C 177.755 0.300 1 948 92 92 MET CA C 60.541 0.300 1 949 92 92 MET CB C 33.916 0.300 1 950 92 92 MET CG C 31.630 0.300 1 951 92 92 MET CE C 16.229 0.300 1 952 92 92 MET N N 118.612 0.100 1 953 93 93 LYS H H 8.581 0.020 1 954 93 93 LYS HA H 4.088 0.020 1 955 93 93 LYS HB2 H 2.051 0.020 1 956 93 93 LYS HB3 H 2.051 0.020 1 957 93 93 LYS HG2 H 1.669 0.020 1 958 93 93 LYS HG3 H 1.669 0.020 1 959 93 93 LYS HD2 H 1.701 0.020 1 960 93 93 LYS HD3 H 1.701 0.020 1 961 93 93 LYS HE2 H 3.016 0.020 1 962 93 93 LYS HE3 H 3.016 0.020 1 963 93 93 LYS C C 180.887 0.300 1 964 93 93 LYS CA C 59.848 0.300 1 965 93 93 LYS CB C 32.333 0.300 1 966 93 93 LYS CG C 25.100 0.300 1 967 93 93 LYS CD C 29.395 0.300 1 968 93 93 LYS CE C 41.828 0.300 1 969 93 93 LYS N N 117.761 0.100 1 970 94 94 GLY H H 8.398 0.020 1 971 94 94 GLY HA2 H 4.140 0.020 2 972 94 94 GLY HA3 H 3.998 0.020 2 973 94 94 GLY C C 176.189 0.300 1 974 94 94 GLY CA C 46.847 0.300 1 975 94 94 GLY N N 106.774 0.100 1 976 95 95 LEU H H 7.964 0.020 1 977 95 95 LEU HA H 4.320 0.020 1 978 95 95 LEU HB2 H 2.013 0.020 1 979 95 95 LEU HB3 H 2.013 0.020 1 980 95 95 LEU HG H 1.735 0.020 1 981 95 95 LEU HD1 H 1.083 0.020 2 982 95 95 LEU HD2 H 0.889 0.020 2 983 95 95 LEU C C 178.248 0.300 1 984 95 95 LEU CA C 58.027 0.300 1 985 95 95 LEU CB C 41.903 0.300 1 986 95 95 LEU CG C 26.757 0.300 1 987 95 95 LEU CD1 C 22.764 0.300 2 988 95 95 LEU CD2 C 23.261 0.300 2 989 95 95 LEU N N 124.264 0.100 1 990 96 96 LYS H H 8.376 0.020 1 991 96 96 LYS HA H 4.024 0.020 1 992 96 96 LYS HB2 H 1.987 0.020 1 993 96 96 LYS HB3 H 1.987 0.020 1 994 96 96 LYS HG2 H 1.495 0.020 1 995 96 96 LYS HG3 H 1.495 0.020 1 996 96 96 LYS HD2 H 1.766 0.020 1 997 96 96 LYS HD3 H 1.766 0.020 1 998 96 96 LYS C C 180.694 0.300 1 999 96 96 LYS CA C 60.289 0.300 1 1000 96 96 LYS CB C 32.183 0.300 1 1001 96 96 LYS CG C 25.702 0.300 1 1002 96 96 LYS CD C 29.847 0.300 1 1003 96 96 LYS CE C 42.129 0.300 1 1004 96 96 LYS N N 117.239 0.100 1 1005 97 97 GLY H H 8.241 0.020 1 1006 97 97 GLY HA2 H 4.062 0.020 1 1007 97 97 GLY HA3 H 4.062 0.020 1 1008 97 97 GLY C C 175.717 0.300 1 1009 97 97 GLY CA C 47.171 0.300 1 1010 97 97 GLY N N 107.677 0.100 1 1011 98 98 LYS H H 7.996 0.020 1 1012 98 98 LYS HA H 4.359 0.020 1 1013 98 98 LYS HB2 H 1.971 0.020 1 1014 98 98 LYS HB3 H 1.971 0.020 1 1015 98 98 LYS HG2 H 1.623 0.020 1 1016 98 98 LYS HG3 H 1.623 0.020 1 1017 98 98 LYS HD2 H 1.790 0.020 1 1018 98 98 LYS HD3 H 1.790 0.020 1 1019 98 98 LYS C C 179.921 0.300 1 1020 98 98 LYS CA C 59.551 0.300 1 1021 98 98 LYS CB C 32.333 0.300 1 1022 98 98 LYS CG C 25.702 0.300 1 1023 98 98 LYS CD C 28.867 0.300 1 1024 98 98 LYS CE C 41.903 0.300 1 1025 98 98 LYS N N 122.105 0.100 1 1026 99 99 VAL H H 8.312 0.020 1 1027 99 99 VAL HA H 3.882 0.020 1 1028 99 99 VAL HB H 2.528 0.020 1 1029 99 99 VAL HG1 H 1.186 0.020 2 1030 99 99 VAL HG2 H 1.366 0.020 2 1031 99 99 VAL C C 177.903 0.300 1 1032 99 99 VAL CA C 67.826 0.300 1 1033 99 99 VAL CB C 31.505 0.300 1 1034 99 99 VAL CG1 C 21.784 0.300 2 1035 99 99 VAL CG2 C 24.723 0.300 2 1036 99 99 VAL N N 120.080 0.100 1 1037 100 100 SER H H 7.977 0.020 1 1038 100 100 SER HA H 4.578 0.020 1 1039 100 100 SER HB2 H 4.204 0.020 1 1040 100 100 SER HB3 H 4.204 0.020 1 1041 100 100 SER C C 177.583 0.300 1 1042 100 100 SER CA C 61.661 0.300 1 1043 100 100 SER CB C 62.474 0.300 1 1044 100 100 SER N N 114.664 0.100 1 1045 101 101 ASP H H 8.532 0.020 1 1046 101 101 ASP HA H 4.563 0.020 1 1047 101 101 ASP HB2 H 2.976 0.020 2 1048 101 101 ASP HB3 H 2.615 0.020 2 1049 101 101 ASP C C 176.316 0.300 1 1050 101 101 ASP CA C 57.457 0.300 1 1051 101 101 ASP CB C 39.869 0.300 1 1052 101 101 ASP N N 121.731 0.100 1 1053 102 102 LEU H H 8.289 0.020 1 1054 102 102 LEU HA H 4.513 0.020 1 1055 102 102 LEU HB2 H 2.322 0.020 2 1056 102 102 LEU HB3 H 1.523 0.020 2 1057 102 102 LEU HG H 1.392 0.020 1 1058 102 102 LEU HD1 H 0.709 0.020 2 1059 102 102 LEU HD2 H 0.709 0.020 2 1060 102 102 LEU C C 177.905 0.300 1 1061 102 102 LEU CA C 57.828 0.300 1 1062 102 102 LEU CB C 40.170 0.300 1 1063 102 102 LEU CG C 27.436 0.300 1 1064 102 102 LEU CD1 C 22.764 0.300 2 1065 102 102 LEU CD2 C 22.764 0.300 2 1066 102 102 LEU N N 123.769 0.100 1 1067 103 103 GLU H H 9.157 0.020 1 1068 103 103 GLU HA H 4.410 0.020 1 1069 103 103 GLU HB2 H 2.297 0.020 1 1070 103 103 GLU HB3 H 2.297 0.020 1 1071 103 103 GLU HG2 H 2.691 0.020 1 1072 103 103 GLU HG3 H 2.691 0.020 1 1073 103 103 GLU C C 180.307 0.300 1 1074 103 103 GLU CA C 60.627 0.300 1 1075 103 103 GLU CB C 29.847 0.300 1 1076 103 103 GLU CG C 37.081 0.300 1 1077 103 103 GLU N N 120.969 0.100 1 1078 104 104 LYS H H 8.222 0.020 1 1079 104 104 LYS HA H 4.268 0.020 1 1080 104 104 LYS HB2 H 2.051 0.020 1 1081 104 104 LYS HB3 H 2.051 0.020 1 1082 104 104 LYS HG2 H 1.521 0.020 1 1083 104 104 LYS HG3 H 1.521 0.020 1 1084 104 104 LYS HD2 H 1.766 0.020 1 1085 104 104 LYS HD3 H 1.766 0.020 1 1086 104 104 LYS C C 179.256 0.300 1 1087 104 104 LYS CA C 59.723 0.300 1 1088 104 104 LYS CB C 32.333 0.300 1 1089 104 104 LYS CG C 24.798 0.300 1 1090 104 104 LYS CD C 29.771 0.300 1 1091 104 104 LYS CE C 41.978 0.300 1 1092 104 104 LYS N N 119.694 0.100 1 1093 105 105 ALA H H 8.134 0.020 1 1094 105 105 ALA HA H 4.294 0.020 1 1095 105 105 ALA HB H 1.536 0.020 1 1096 105 105 ALA C C 181.015 0.300 1 1097 105 105 ALA CA C 54.886 0.300 1 1098 105 105 ALA CB C 18.318 0.300 1 1099 105 105 ALA N N 122.614 0.100 1 1100 106 106 ALA H H 9.434 0.020 1 1101 106 106 ALA HA H 4.101 0.020 1 1102 106 106 ALA HB H 1.961 0.020 1 1103 106 106 ALA C C 178.699 0.300 1 1104 106 106 ALA CA C 55.589 0.300 1 1105 106 106 ALA CB C 18.845 0.300 1 1106 106 106 ALA N N 122.165 0.100 1 1107 107 107 ALA H H 8.108 0.020 1 1108 107 107 ALA HA H 4.346 0.020 1 1109 107 107 ALA HB H 1.716 0.020 1 1110 107 107 ALA C C 181.311 0.300 1 1111 107 107 ALA CA C 54.788 0.300 1 1112 107 107 ALA CB C 17.710 0.300 1 1113 107 107 ALA N N 119.978 0.100 1 1114 108 108 GLN H H 7.858 0.020 1 1115 108 108 GLN HA H 4.136 0.020 1 1116 108 108 GLN HB2 H 2.180 0.020 1 1117 108 108 GLN HB3 H 2.180 0.020 1 1118 108 108 GLN HG2 H 2.501 0.020 1 1119 108 108 GLN HG3 H 2.501 0.020 1 1120 108 108 GLN HE21 H 6.915 0.020 2 1121 108 108 GLN HE22 H 7.470 0.020 2 1122 108 108 GLN C C 177.798 0.300 1 1123 108 108 GLN CA C 58.646 0.300 1 1124 108 108 GLN CB C 28.264 0.300 1 1125 108 108 GLN CG C 33.690 0.300 1 1126 108 108 GLN CD C 180.056 0.300 1 1127 108 108 GLN N N 118.927 0.100 1 1128 108 108 GLN NE2 N 111.388 0.100 1 1129 109 109 ARG H H 7.813 0.020 1 1130 109 109 ARG HA H 4.268 0.020 1 1131 109 109 ARG HB2 H 2.283 0.020 2 1132 109 109 ARG HB3 H 2.025 0.020 2 1133 109 109 ARG HG2 H 1.663 0.020 2 1134 109 109 ARG HG3 H 1.456 0.020 2 1135 109 109 ARG HD2 H 3.449 0.020 1 1136 109 109 ARG HD3 H 3.449 0.020 1 1137 109 109 ARG HE H 7.783 0.020 1 1138 109 109 ARG C C 177.347 0.300 1 1139 109 109 ARG CA C 58.732 0.300 1 1140 109 109 ARG CB C 29.093 0.300 1 1141 109 109 ARG CG C 27.134 0.300 1 1142 109 109 ARG CD C 43.033 0.300 1 1143 109 109 ARG CZ C 159.256 0.300 1 1144 109 109 ARG N N 120.668 0.100 1 1145 109 109 ARG NE N 85.466 00.100 1 1146 110 110 LYS H H 8.292 0.020 1 1147 110 110 LYS HA H 3.495 0.020 1 1148 110 110 LYS HB2 H 1.957 0.020 1 1149 110 110 LYS HB3 H 1.957 0.020 1 1150 110 110 LYS HG2 H 1.562 0.020 1 1151 110 110 LYS HG3 H 1.562 0.020 1 1152 110 110 LYS HD2 H 1.622 0.020 1 1153 110 110 LYS HD3 H 1.622 0.020 1 1154 110 110 LYS HE2 H 3.115 0.020 1 1155 110 110 LYS HE3 H 3.115 0.020 1 1156 110 110 LYS C C 177.412 0.300 1 1157 110 110 LYS CA C 58.857 0.300 1 1158 110 110 LYS CB C 31.957 0.300 1 1159 110 110 LYS CG C 24.421 0.300 1 1160 110 110 LYS CD C 29.421 0.300 1 1161 110 110 LYS CE C 42.204 0.300 1 1162 110 110 LYS N N 118.871 0.100 1 1163 111 111 ALA H H 7.792 0.020 1 1164 111 111 ALA HA H 4.230 0.020 1 1165 111 111 ALA HB H 1.523 0.020 1 1166 111 111 ALA C C 180.608 0.300 1 1167 111 111 ALA CA C 54.900 0.300 1 1168 111 111 ALA CB C 17.489 0.300 1 1169 111 111 ALA N N 118.486 0.100 1 1170 112 112 LYS H H 7.583 0.020 1 1171 112 112 LYS HA H 3.969 0.020 1 1172 112 112 LYS HB2 H 1.751 0.020 1 1173 112 112 LYS HB3 H 1.751 0.020 1 1174 112 112 LYS HG2 H 1.209 0.020 1 1175 112 112 LYS HG3 H 1.209 0.020 1 1176 112 112 LYS HD2 H 1.454 0.020 1 1177 112 112 LYS HD3 H 1.454 0.020 1 1178 112 112 LYS C C 179.471 0.300 1 1179 112 112 LYS CA C 58.000 0.300 1 1180 112 112 LYS CB C 31.278 0.300 1 1181 112 112 LYS CG C 24.195 0.300 1 1182 112 112 LYS CD C 27.812 0.300 1 1183 112 112 LYS CE C 41.828 0.300 1 1184 112 112 LYS N N 117.818 0.100 1 1185 113 113 LEU H H 8.152 0.020 1 1186 113 113 LEU HA H 4.204 0.020 1 1187 113 113 LEU HB2 H 1.368 0.020 2 1188 113 113 LEU HB3 H 2.051 0.020 2 1189 113 113 LEU HD1 H 1.018 0.020 2 1190 113 113 LEU HD2 H 1.018 0.020 2 1191 113 113 LEU C C 178.849 0.300 1 1192 113 113 LEU CA C 57.656 0.300 1 1193 113 113 LEU CB C 41.752 0.300 1 1194 113 113 LEU CG C 26.079 0.300 1 1195 113 113 LEU CD1 C 23.743 0.300 2 1196 113 113 LEU CD2 C 22.387 0.300 2 1197 113 113 LEU N N 120.385 0.100 1 1198 114 114 ASP H H 8.413 0.020 1 1199 114 114 ASP HA H 4.410 0.020 1 1200 114 114 ASP HB2 H 2.722 0.020 1 1201 114 114 ASP HB3 H 2.722 0.020 1 1202 114 114 ASP C C 178.956 0.300 1 1203 114 114 ASP CA C 56.373 0.300 1 1204 114 114 ASP CB C 40.321 0.300 1 1205 114 114 ASP N N 118.664 0.100 1 1206 115 115 GLU H H 7.925 0.020 1 1207 115 115 GLU HA H 4.124 0.020 1 1208 115 115 GLU HB2 H 2.129 0.020 1 1209 115 115 GLU HB3 H 2.129 0.020 1 1210 115 115 GLU HG2 H 2.461 0.020 1 1211 115 115 GLU HG3 H 2.461 0.020 1 1212 115 115 GLU C C 177.456 0.300 1 1213 115 115 GLU CA C 58.346 0.300 1 1214 115 115 GLU CB C 29.696 0.300 1 1215 115 115 GLU CG C 36.101 0.300 1 1216 115 115 GLU N N 119.989 0.100 1 1217 116 116 ASN H H 7.853 0.020 1 1218 116 116 ASN HA H 4.834 0.020 1 1219 116 116 ASN HB2 H 2.941 0.020 2 1220 116 116 ASN HB3 H 2.806 0.020 2 1221 116 116 ASN HD21 H 7.368 0.020 2 1222 116 116 ASN HD22 H 6.952 0.020 2 1223 116 116 ASN C C 174.794 0.300 1 1224 116 116 ASN CA C 53.714 0.300 1 1225 116 116 ASN CB C 39.040 0.300 1 1226 116 116 ASN CG C 176.811 0.300 1 1227 116 116 ASN N N 116.559 0.100 1 1228 116 116 ASN ND2 N 112.365 0.100 1 1229 117 117 SER H H 7.778 0.020 1 1230 117 117 SER HA H 4.473 0.020 1 1231 117 117 SER HB2 H 4.020 0.020 1 1232 117 117 SER HB3 H 4.020 0.020 1 1233 117 117 SER C C 172.928 0.300 1 1234 117 117 SER CA C 58.405 0.300 1 1235 117 117 SER CB C 64.057 0.300 1 1236 117 117 SER N N 114.523 0.100 1 1237 118 118 ALA H H 7.610 0.020 1 1238 118 118 ALA HA H 4.150 0.020 1 1239 118 118 ALA HB H 1.372 0.020 1 1240 118 118 ALA C C 182.431 0.300 1 1241 118 118 ALA CA C 53.799 0.300 1 1242 118 118 ALA CB C 20.051 0.300 1 1243 118 118 ALA N N 130.609 0.100 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '3D HNCA' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name R17 _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 1 MET H 1 MET HA 4.4 . . . 2 3JHNHA 2 ALA H 2 ALA HA 4.4 . . . 3 3JHNHA 3 ARG H 3 ARG HA 4.2 . . . 4 3JHNHA 4 GLY H 4 GLY HA2 5.6 . . . 5 3JHNHA 4 GLY H 4 GLY HA3 5.6 . . . 6 3JHNHA 11 LEU H 11 LEU HA 3.0 . . . 7 3JHNHA 17 VAL H 17 VAL HA 6.6 . . . 8 3JHNHA 18 ALA H 18 ALA HA 0.3 . . . 9 3JHNHA 19 ASN H 19 ASN HA 2.5 . . . 10 3JHNHA 20 VAL H 20 VAL HA 1.9 . . . 11 3JHNHA 21 GLU H 21 GLU HA 3.7 . . . 12 3JHNHA 22 GLU H 22 GLU HA 0.3 . . . 13 3JHNHA 24 GLU H 24 GLU HA 4.0 . . . 14 3JHNHA 25 ALA H 25 ALA HA 1.8 . . . 15 3JHNHA 26 TRP H 26 TRP HA 2.6 . . . 16 3JHNHA 27 ILE H 27 ILE HA 3.5 . . . 17 3JHNHA 28 ASN H 28 ASN HA 4.4 . . . 18 3JHNHA 29 GLU H 29 GLU HA 1.2 . . . 19 3JHNHA 30 LYS H 30 LYS HA 3.9 . . . 20 3JHNHA 31 MET H 31 MET HA 4.6 . . . 21 3JHNHA 32 THR H 32 THR HA 3.5 . . . 22 3JHNHA 33 LEU H 33 LEU HA 5.0 . . . 23 3JHNHA 34 VAL H 34 VAL HA 6.0 . . . 24 3JHNHA 35 ALA H 35 ALA HA 8.1 . . . 25 3JHNHA 36 SER H 36 SER HA 3.6 . . . 26 3JHNHA 37 GLU H 37 GLU HA 7.4 . . . 27 3JHNHA 38 ASP H 38 ASP HA 6.0 . . . 28 3JHNHA 39 TYR H 39 TYR HA 6.0 . . . 29 3JHNHA 40 GLY H 40 GLY HA2 3.5 . . . 30 3JHNHA 40 GLY H 40 GLY HA3 3.5 . . . 31 3JHNHA 41 ASP H 41 ASP HA 6.3 . . . 32 3JHNHA 42 THR H 42 THR HA 5.8 . . . 33 3JHNHA 43 LEU H 43 LEU HA 4.7 . . . 34 3JHNHA 44 ALA H 44 ALA HA 2.9 . . . 35 3JHNHA 45 ALA H 45 ALA HA 3.7 . . . 36 3JHNHA 46 ILE H 46 ILE HA 5.1 . . . 37 3JHNHA 47 GLN H 47 GLN HA 3.3 . . . 38 3JHNHA 48 GLY H 48 GLY HA2 3.4 . . . 39 3JHNHA 48 GLY H 48 GLY HA3 3.4 . . . 40 3JHNHA 49 LEU H 49 LEU HA 3.4 . . . 41 3JHNHA 50 LEU H 50 LEU HA 2.7 . . . 42 3JHNHA 51 LYS H 51 LYS HA 4.3 . . . 43 3JHNHA 52 LYS H 52 LYS HA 4.1 . . . 44 3JHNHA 53 HIS H 53 HIS HA 1.4 . . . 45 3JHNHA 54 GLU H 54 GLU HA 2.6 . . . 46 3JHNHA 55 ALA H 55 ALA HA 4.1 . . . 47 3JHNHA 56 PHE H 56 PHE HA 0.1 . . . 48 3JHNHA 57 GLU H 57 GLU HA 4.1 . . . 49 3JHNHA 58 THR H 58 THR HA 2.8 . . . 50 3JHNHA 59 ASP H 59 ASP HA 4.2 . . . 51 3JHNHA 60 PHE H 60 PHE HA 1.2 . . . 52 3JHNHA 61 THR H 61 THR HA 2.7 . . . 53 3JHNHA 62 VAL H 62 VAL HA 5.4 . . . 54 3JHNHA 64 LYS H 64 LYS HA 2.7 . . . 55 3JHNHA 65 ASP H 65 ASP HA 4.3 . . . 56 3JHNHA 66 ARG H 66 ARG HA 2.4 . . . 57 3JHNHA 67 VAL H 67 VAL HA 1.8 . . . 58 3JHNHA 68 ASN H 68 ASN HA 4.5 . . . 59 3JHNHA 69 ASP H 69 ASP HA 2.7 . . . 60 3JHNHA 70 VAL H 70 VAL HA 1.8 . . . 61 3JHNHA 71 CYS H 71 CYS HA 4.6 . . . 62 3JHNHA 72 ALA H 72 ALA HA 2.6 . . . 63 3JHNHA 73 ASN H 73 ASN HA 1.8 . . . 64 3JHNHA 75 GLU H 75 GLU HA 3.4 . . . 65 3JHNHA 77 LEU H 77 LEU HA 1.6 . . . 66 3JHNHA 85 VAL H 85 VAL HA 2.8 . . . 67 3JHNHA 86 GLU H 86 GLU HA 6.6 . . . 68 3JHNHA 87 ASN H 87 ASN HA 2.2 . . . 69 3JHNHA 89 THR H 89 THR HA 3.9 . . . 70 3JHNHA 90 ALA H 90 ALA HA 6.4 . . . 71 3JHNHA 91 LYS H 91 LYS HA 3.8 . . . 72 3JHNHA 95 LEU H 95 LEU HA 4.0 . . . 73 3JHNHA 96 LYS H 96 LYS HA 1.3 . . . 74 3JHNHA 98 LYS H 98 LYS HA 0.1 . . . 75 3JHNHA 99 VAL H 99 VAL HA 2.6 . . . 76 3JHNHA 100 SER H 100 SER HA 5.2 . . . 77 3JHNHA 101 ASP H 101 ASP HA 2.6 . . . 78 3JHNHA 102 LEU H 102 LEU HA 5.1 . . . 79 3JHNHA 103 GLU H 103 GLU HA 4.0 . . . 80 3JHNHA 104 LYS H 104 LYS HA 1.3 . . . 81 3JHNHA 105 ALA H 105 ALA HA 2.7 . . . 82 3JHNHA 106 ALA H 106 ALA HA 2.6 . . . 83 3JHNHA 107 ALA H 107 ALA HA 2.7 . . . 84 3JHNHA 108 GLN H 108 GLN HA 1.7 . . . 85 3JHNHA 109 ARG H 109 ARG HA 2.6 . . . 86 3JHNHA 110 LYS H 110 LYS HA 1.7 . . . 87 3JHNHA 111 ALA H 111 ALA HA 3.5 . . . 88 3JHNHA 112 LYS H 112 LYS HA 2.6 . . . 89 3JHNHA 113 LEU H 113 LEU HA 2.6 . . . 90 3JHNHA 114 ASP H 114 ASP HA 1.7 . . . 91 3JHNHA 115 GLU H 115 GLU HA 4.3 . . . 92 3JHNHA 116 ASN H 116 ASN HA 1.7 . . . 93 3JHNHA 117 SER H 117 SER HA 6.6 . . . 94 3JHNHA 118 ALA H 118 ALA HA 6.5 . . . stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details 'The results are an average of three parallels with 10 different T1 delays each' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Sz _T1_value_units s _Mol_system_component_name R17 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 ALA N 0.659 0.002 2 3 ARG N 0.580 0.002 3 4 GLY N 0.578 0.017 4 6 ARG N 0.626 0.007 5 7 LEU N 0.926 0.019 6 8 GLU N 0.649 0.012 7 11 LEU N 0.762 0.004 8 13 TYR N 0.847 0.014 9 16 PHE N 1.077 0.016 10 17 VAL N 0.852 0.020 11 18 ALA N 0.980 0.003 12 20 VAL N 1.021 0.010 13 21 GLU N 0.934 0.034 14 22 GLU N 0.772 0.022 15 23 GLU N 0.700 0.010 16 24 GLU N 1.033 0.011 17 26 TRP N 1.014 0.004 18 28 ASN N 1.010 0.002 19 29 GLU N 0.899 0.003 20 30 LYS N 1.008 0.010 21 31 MET N 1.007 0.002 22 32 THR N 0.917 0.001 23 33 LEU N 0.983 0.002 24 34 VAL N 1.043 0.002 25 35 ALA N 0.830 0.004 26 36 SER N 0.807 0.004 27 37 GLU N 0.639 0.005 28 38 ASP N 0.834 0.002 29 39 TYR N 0.709 0.001 30 40 GLY N 0.695 0.003 31 41 ASP N 0.694 0.001 32 42 THR N 1.008 0.001 33 43 LEU N 0.835 0.004 34 44 ALA N 0.761 0.005 35 45 ALA N 0.802 0.001 36 46 ILE N 0.889 0.006 37 48 GLY N 0.829 0.002 38 50 LEU N 1.006 0.002 39 51 LYS N 0.911 0.002 40 52 LYS N 0.942 0.002 41 53 HIS N 0.995 0.003 42 54 GLU N 1.070 0.004 43 55 ALA N 0.871 0.002 44 56 PHE N 0.975 0.004 45 57 GLU N 1.012 0.003 46 58 THR N 0.907 0.005 47 59 ASP N 0.946 0.002 48 60 PHE N 1.031 0.003 49 61 THR N 0.980 0.002 50 62 VAL N 0.916 0.002 51 63 HIS N 1.013 0.007 52 64 LYS N 0.963 0.002 53 65 ASP N 0.916 0.002 54 66 ARG N 0.964 0.003 55 67 VAL N 1.049 0.012 56 68 ASN N 0.929 0.007 57 69 ASP N 0.961 0.002 58 70 VAL N 1.082 0.013 59 71 CYS N 0.932 0.003 60 72 ALA N 0.975 0.002 61 74 GLY N 1.028 0.005 62 75 GLU N 0.892 0.012 63 76 ASP N 0.898 0.004 64 77 LEU N 1.066 0.016 65 78 ILE N 0.949 0.012 66 80 LYS N 0.955 0.010 67 81 ASN N 0.818 0.011 68 85 VAL N 0.890 0.014 69 86 GLU N 0.838 0.010 70 88 ILE N 0.841 0.005 71 89 THR N 0.957 0.003 72 90 ALA N 0.962 0.017 73 93 LYS N 0.823 0.015 74 94 GLY N 1.040 0.011 75 95 LEU N 1.088 0.005 76 96 LYS N 1.037 0.004 77 97 GLY N 1.007 0.009 78 98 LYS N 1.069 0.003 79 99 VAL N 1.017 0.010 80 100 SER N 1.085 0.003 81 101 ASP N 1.071 0.002 82 103 GLU N 1.078 0.003 83 104 LYS N 1.046 0.003 84 105 ALA N 1.098 0.002 85 106 ALA N 1.032 0.002 86 107 ALA N 1.056 0.003 87 108 GLN N 1.070 0.008 88 109 ARG N 1.058 0.010 89 110 LYS N 1.032 0.009 90 111 ALA N 0.965 0.006 91 112 LYS N 1.055 0.006 92 113 LEU N 0.914 0.007 93 114 ASP N 0.943 0.002 94 115 GLU N 0.848 0.001 95 116 ASN N 0.784 0.001 96 117 SER N 0.664 0.001 97 118 ALA N 0.766 0.000 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details 'The results are an average of three parallels using 9 different T2 delays each' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type S(+,-) _T2_value_units s _Mol_system_component_name R17 _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 ALA N 0.148 0.000 . . 2 3 ARG N 0.145 0.001 . . 3 4 GLY N 0.116 0.003 . . 4 6 ARG N 0.060 0.000 . . 5 7 LEU N 0.060 0.001 . . 6 8 GLU N 0.062 0.001 . . 7 11 LEU N 0.054 0.000 . . 8 13 TYR N 0.065 0.002 . . 9 16 PHE N 0.050 0.001 . . 10 17 VAL N 0.056 0.001 . . 11 18 ALA N 0.054 0.000 . . 12 20 VAL N 0.059 0.001 . . 13 21 GLU N 0.067 0.002 . . 14 22 GLU N 0.069 0.002 . . 15 23 GLU N 0.060 0.001 . . 16 24 GLU N 0.051 0.000 . . 17 26 TRP N 0.054 0.000 . . 18 28 ASN N 0.054 0.000 . . 19 29 GLU N 0.064 0.000 . . 20 30 LYS N 0.055 0.001 . . 21 31 MET N 0.051 0.000 . . 22 32 THR N 0.071 0.000 . . 23 33 LEU N 0.059 0.000 . . 24 34 VAL N 0.054 0.000 . . 25 35 ALA N 0.066 0.000 . . 26 36 SER N 0.104 0.001 . . 27 37 GLU N 0.074 0.000 . . 28 38 ASP N 0.062 0.000 . . 29 39 TYR N 0.078 0.000 . . 30 40 GLY N 0.079 0.000 . . 31 41 ASP N 0.083 0.000 . . 32 42 THR N 0.079 0.000 . . 33 43 LEU N 0.054 0.000 . . 34 44 ALA N 0.063 0.000 . . 35 45 ALA N 0.067 0.000 . . 36 46 ILE N 0.068 0.000 . . 37 48 GLY N 0.057 0.000 . . 38 50 LEU N 0.055 0.000 . . 39 51 LYS N 0.063 0.000 . . 40 52 LYS N 0.058 0.000 . . 41 53 HIS N 0.052 0.000 . . 42 54 GLU N 0.058 0.000 . . 43 55 ALA N 0.062 0.000 . . 44 56 PHE N 0.055 0.000 . . 45 57 GLU N 0.051 0.000 . . 46 58 THR N 0.061 0.000 . . 47 59 ASP N 0.060 0.000 . . 48 60 PHE N 0.052 0.000 . . 49 61 THR N 0.055 0.000 . . 50 62 VAL N 0.059 0.000 . . 51 63 HIS N 0.050 0.000 . . 52 64 LYS N 0.057 0.000 . . 53 65 ASP N 0.061 0.000 . . 54 66 ARG N 0.053 0.000 . . 55 67 VAL N 0.052 0.000 . . 56 68 ASN N 0.058 0.000 . . 57 69 ASP N 0.061 0.000 . . 58 70 VAL N 0.050 0.001 . . 59 71 CYS N 0.049 0.000 . . 60 72 ALA N 0.058 0.000 . . 61 74 GLY N 0.050 0.001 . . 62 75 GLU N 0.080 0.001 . . 63 76 ASP N 0.047 0.000 . . 64 77 LEU N 0.040 0.001 . . 65 78 ILE N 0.055 0.000 . . 66 80 LYS N 0.060 0.001 . . 67 81 ASN N 0.068 0.001 . . 68 85 VAL N 0.051 0.001 . . 69 86 GLU N 0.049 0.000 . . 70 88 ILE N 0.038 0.000 . . 71 89 THR N 0.052 0.000 . . 72 90 ALA N 0.052 0.001 . . 73 93 LYS N 0.053 0.001 . . 74 94 GLY N 0.049 0.000 . . 75 95 LEU N 0.054 0.000 . . 76 96 LYS N 0.055 0.000 . . 77 97 GLY N 0.053 0.000 . . 78 98 LYS N 0.055 0.000 . . 79 99 VAL N 0.056 0.001 . . 80 100 SER N 0.055 0.000 . . 81 101 ASP N 0.054 0.000 . . 82 103 GLU N 0.053 0.000 . . 83 104 LYS N 0.057 0.000 . . 84 105 ALA N 0.055 0.000 . . 85 106 ALA N 0.054 0.000 . . 86 107 ALA N 0.056 0.000 . . 87 108 GLN N 0.054 0.000 . . 88 109 ARG N 0.052 0.000 . . 89 110 LYS N 0.052 0.000 . . 90 111 ALA N 0.054 0.000 . . 91 112 LYS N 0.055 0.000 . . 92 113 LEU N 0.067 0.001 . . 93 114 ASP N 0.061 0.000 . . 94 115 GLU N 0.073 0.000 . . 95 116 ASN N 0.075 0.000 . . 96 117 SER N 0.111 0.001 . . 97 118 ALA N 0.220 0.000 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details 'The presented results are an average of three performed experiments with the same conditions.' loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name R17 _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 1e+7 _NOE_reference_description 'Peak heights of each peak with and without presaturation were compared (interleaved mode)' _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 6 ARG 0.388 0.014 7 LEU 0.474 0.069 8 GLU 0.512 0.023 11 LEU 0.800 0.019 13 TYR 0.727 0.012 16 PHE 0.853 0.014 17 VAL 0.823 0.050 18 ALA 0.867 0.021 20 VAL 0.758 0.020 21 GLU 0.867 0.053 22 GLU 0.687 0.058 23 GLU 0.626 0.051 24 GLU 0.814 0.015 26 TRP 0.862 0.061 28 ASN 0.785 0.017 29 GLU 0.786 0.008 30 LYS 0.820 0.012 31 MET 0.788 0.018 32 THR 0.795 0.016 33 LEU 0.764 0.029 34 VAL 0.667 0.020 35 ALA 0.776 0.012 36 SER 0.558 0.011 37 GLU 0.649 0.020 38 ASP 0.619 0.032 39 TYR 0.642 0.010 40 GLY 0.619 0.010 41 ASP 0.577 0.008 42 THR 0.545 0.015 43 LEU 0.731 0.037 44 ALA 0.701 0.022 45 ALA 0.656 0.015 46 ILE 0.659 0.024 48 GLY 0.741 0.021 50 LEU 0.811 0.029 51 LYS 0.804 0.011 52 LYS 0.777 0.028 53 HIS 0.833 0.031 54 GLU 0.761 0.010 55 ALA 0.818 0.010 56 PHE 0.821 0.014 57 GLU 0.832 0.026 58 THR 0.839 0.016 59 ASP 0.811 0.008 60 PHE 0.886 0.006 61 THR 0.883 0.019 62 VAL 0.819 0.012 63 HIS 0.814 0.019 64 LYS 0.859 0.020 65 ASP 0.855 0.019 66 ARG 0.836 0.015 67 VAL 0.842 0.047 68 ASN 0.803 0.018 69 ASP 0.844 0.033 70 VAL 0.779 0.025 71 CYS 0.853 0.021 72 ALA 0.803 0.012 74 GLY 0.832 0.046 75 GLU 0.909 0.037 76 ASP 0.804 0.008 77 LEU 0.839 0.052 78 ILE 0.783 0.042 80 LYS 0.769 0.015 81 ASN 0.672 0.045 85 VAL 0.750 0.037 86 GLU 0.760 0.033 88 ILE 0.760 0.038 89 THR 0.863 0.006 90 ALA 0.808 0.022 93 LYS 0.658 0.057 94 GLY 0.855 0.019 95 LEU 0.839 0.031 96 LYS 0.864 0.031 97 GLY 0.848 0.026 98 LYS 0.777 0.030 99 VAL 0.787 0.006 100 SER 0.852 0.017 101 ASP 0.898 0.021 103 GLU 0.877 0.026 104 LYS 0.788 0.016 105 ALA 0.846 0.009 106 ALA 0.896 0.009 107 ALA 0.852 0.018 108 GLN 0.849 0.015 109 ARG 0.851 0.012 110 LYS 0.792 0.020 111 ALA 0.813 0.024 112 LYS 0.771 0.007 113 LEU 0.652 0.041 114 ASP 0.720 0.016 115 GLU 0.591 0.011 116 ASN 0.514 0.018 117 SER 0.365 0.007 118 ALA 0.004 0.016 stop_ save_