data_30606 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF THE COMPLEX OF MUTANT VEK50[RH2/AA] AND PLASMINOGEN KRINGLE 2 ; _BMRB_accession_number 30606 _BMRB_flat_file_name bmr30606.str _Entry_type original _Submission_date 2019-04-26 _Accession_date 2019-04-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yuan Y. . . 2 Castellino F. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 spectral_peak_list 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 792 "13C chemical shifts" 579 "15N chemical shifts" 145 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-18 original BMRB . stop_ _Original_release_date 2019-05-03 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structural model of the complex of the binding regions of human plasminogen with its M-protein receptor from Streptococcal pyogenes ; _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 Yuan Y. . . 2 Ploplis V. A. . 3 Lee S. W. . 4 Castellino F. J. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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_assembly _Saveframe_category molecular_system _Mol_system_name 'M protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 10166.340 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; YVEFSEECMHGSGENYDGKI SKTMSGLECQAWDSQSPHAH GYIPSKFPNKNLKKNYCRNP DRDLRPWCFTTDPNKRWEYC DIPRCAA ; loop_ _Residue_seq_code _Residue_label 1 TYR 2 VAL 3 GLU 4 PHE 5 SER 6 GLU 7 GLU 8 CYS 9 MET 10 HIS 11 GLY 12 SER 13 GLY 14 GLU 15 ASN 16 TYR 17 ASP 18 GLY 19 LYS 20 ILE 21 SER 22 LYS 23 THR 24 MET 25 SER 26 GLY 27 LEU 28 GLU 29 CYS 30 GLN 31 ALA 32 TRP 33 ASP 34 SER 35 GLN 36 SER 37 PRO 38 HIS 39 ALA 40 HIS 41 GLY 42 TYR 43 ILE 44 PRO 45 SER 46 LYS 47 PHE 48 PRO 49 ASN 50 LYS 51 ASN 52 LEU 53 LYS 54 LYS 55 ASN 56 TYR 57 CYS 58 ARG 59 ASN 60 PRO 61 ASP 62 ARG 63 ASP 64 LEU 65 ARG 66 PRO 67 TRP 68 CYS 69 PHE 70 THR 71 THR 72 ASP 73 PRO 74 ASN 75 LYS 76 ARG 77 TRP 78 GLU 79 TYR 80 CYS 81 ASP 82 ILE 83 PRO 84 ARG 85 CYS 86 ALA 87 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 6020.605 _Mol_thiol_state 'not present' _Details . _Residue_count 52 _Mol_residue_sequence ; GSVEKLTADAELQRLKNERH EEAELERLKSEAADHDKKEA ERKALEDKLADY ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 VAL 4 GLU 5 LYS 6 LEU 7 THR 8 ALA 9 ASP 10 ALA 11 GLU 12 LEU 13 GLN 14 ARG 15 LEU 16 LYS 17 ASN 18 GLU 19 ARG 20 HIS 21 GLU 22 GLU 23 ALA 24 GLU 25 LEU 26 GLU 27 ARG 28 LEU 29 LYS 30 SER 31 GLU 32 ALA 33 ALA 34 ASP 35 HIS 36 ASP 37 LYS 38 LYS 39 GLU 40 ALA 41 GLU 42 ARG 43 LYS 44 ALA 45 LEU 46 GLU 47 ASP 48 LYS 49 LEU 50 ALA 51 ASP 52 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens . $entity_2 'Streptococcus pyogenes' 1314 Bacteria . Streptococcus pyogenes 'pam, emm' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Komagataella pastoris . . . $entity_2 'recombinant technology' . Escherichia coli . plasmid pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.0 mM [U-99% 13C; U-99% 15N] plasminogen Kringle 2, 1.0 mM VEK50[RH2/AA], 20 mM [U-2H] Bis-Tris-d19, 2 ug/mL DSS, 2 ug/mL sodium azide, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-99% 13C; U-99% 15N]' $entity_2 1.0 mM 'natural abundance' Bis-Tris-d19 20 mM [U-2H] DSS 2 ug/mL 'natural abundance' 'sodium azide' 2 ug/mL 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 1.0 mM [U-99% 13C; U-99% 15N] VEK50[RH2/AA], 1.0 mM plasminogen Kringle 2, 20 mM [U-2H] Bis-Tris-d19, 2 ug/mL DSS, 2 ug/mL sodium azide, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM 'natural abundance' $entity_2 1.0 mM '[U-99% 13C; U-99% 15N]' Bis-Tris-d19 20 mM [U-2H] DSS 2 ug/mL 'natural abundance' 'sodium azide' 2 ug/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CS-ROSETTA _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_5 _Saveframe_category software _Name HADDOCK _Version . loop_ _Vendor _Address _Electronic_address Bonvin . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_3D_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 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' 20 . mM pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 nitrogen ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCACB' '3D HNCA' '3D HNCO' '2D 1H-1H TOCSY' '3D NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 2 2 VAL H H 7.9390 0.02 1 2 2 2 VAL HA H 4.0350 0.02 1 3 2 2 VAL HB H 1.8990 0.02 1 4 2 2 VAL HG1 H 0.81100 0.02 2 5 2 2 VAL HG2 H 0.86100 0.02 2 6 2 2 VAL C C 174.81 0.2 1 7 2 2 VAL CA C 61.947 0.2 1 8 2 2 VAL CB C 33.175 0.2 1 9 2 2 VAL CG1 C 21.240 0.2 2 10 2 2 VAL CG2 C 21.612 0.2 2 11 2 2 VAL N N 123.81 0.2 1 12 3 3 GLU H H 8.4570 0.02 1 13 3 3 GLU HA H 4.1680 0.02 1 14 3 3 GLU HB2 H 1.8650 0.02 2 15 3 3 GLU HB3 H 1.9070 0.02 2 16 3 3 GLU HG2 H 2.1700 0.02 2 17 3 3 GLU HG3 H 2.1700 0.02 2 18 3 3 GLU C C 175.89 0.2 1 19 3 3 GLU CA C 56.487 0.2 1 20 3 3 GLU CB C 30.349 0.2 1 21 3 3 GLU CG C 36.099 0.2 1 22 3 3 GLU N N 125.43 0.2 1 23 4 4 PHE H H 8.3230 0.02 1 24 4 4 PHE HA H 4.6510 0.02 1 25 4 4 PHE HB2 H 3.0570 0.02 2 26 4 4 PHE HB3 H 3.1070 0.02 2 27 4 4 PHE HD1 H 7.2810 0.02 3 28 4 4 PHE HD2 H 7.2810 0.02 3 29 4 4 PHE HE1 H 7.3060 0.02 3 30 4 4 PHE HE2 H 7.3060 0.02 3 31 4 4 PHE HZ H 7.3240 0.02 1 32 4 4 PHE C C 175.55 0.2 1 33 4 4 PHE CA C 57.827 0.2 1 34 4 4 PHE CB C 39.623 0.2 1 35 4 4 PHE CD1 C 131.98 0.2 3 36 4 4 PHE CD2 C 131.98 0.2 3 37 4 4 PHE CE1 C 130.00 0.2 3 38 4 4 PHE CE2 C 130.00 0.2 3 39 4 4 PHE CZ C 129.46 0.2 1 40 4 4 PHE N N 121.76 0.2 1 41 5 5 SER H H 8.1720 0.02 1 42 5 5 SER HA H 4.3950 0.02 1 43 5 5 SER HB2 H 3.7650 0.02 2 44 5 5 SER HB3 H 3.7980 0.02 2 45 5 5 SER C C 174.00 0.2 1 46 5 5 SER CA C 58.045 0.2 1 47 5 5 SER CB C 64.050 0.2 1 48 5 5 SER N N 117.75 0.2 1 49 6 6 GLU H H 8.4410 0.02 1 50 6 6 GLU HA H 4.2900 0.02 1 51 6 6 GLU HB2 H 2.1510 0.02 2 52 6 6 GLU HB3 H 1.9620 0.02 2 53 6 6 GLU HG2 H 2.3350 0.02 2 54 6 6 GLU HG3 H 2.3350 0.02 2 55 6 6 GLU C C 176.70 0.2 1 56 6 6 GLU CA C 56.479 0.2 1 57 6 6 GLU CB C 30.715 0.2 1 58 6 6 GLU CG C 36.588 0.2 1 59 6 6 GLU N N 122.93 0.2 1 60 7 7 GLU H H 8.4180 0.02 1 61 7 7 GLU HA H 4.7420 0.02 1 62 7 7 GLU HB2 H 2.1890 0.02 2 63 7 7 GLU HB3 H 1.7950 0.02 2 64 7 7 GLU HG2 H 2.2870 0.02 2 65 7 7 GLU HG3 H 2.2870 0.02 2 66 7 7 GLU C C 175.15 0.2 1 67 7 7 GLU CA C 55.617 0.2 1 68 7 7 GLU CB C 29.095 0.2 1 69 7 7 GLU CG C 35.337 0.2 1 70 7 7 GLU N N 122.71 0.2 1 71 8 8 CYS H H 7.9390 0.02 1 72 8 8 CYS HA H 4.9690 0.02 1 73 8 8 CYS HB2 H 3.0710 0.02 2 74 8 8 CYS HB3 H 2.9230 0.02 2 75 8 8 CYS C C 171.61 0.2 1 76 8 8 CYS CA C 53.880 0.2 1 77 8 8 CYS CB C 43.144 0.2 1 78 8 8 CYS N N 115.00 0.2 1 79 9 9 MET H H 9.3600 0.02 1 80 9 9 MET HA H 5.0490 0.02 1 81 9 9 MET HB2 H 1.9160 0.02 2 82 9 9 MET HB3 H 1.5380 0.02 2 83 9 9 MET HG2 H 2.2870 0.02 2 84 9 9 MET HG3 H 2.0890 0.02 2 85 9 9 MET C C 174.04 0.2 1 86 9 9 MET CA C 53.312 0.2 1 87 9 9 MET CB C 36.165 0.2 1 88 9 9 MET CG C 31.297 0.2 1 89 9 9 MET N N 117.45 0.2 1 90 10 10 HIS H H 9.6100 0.02 1 91 10 10 HIS HA H 4.8770 0.02 1 92 10 10 HIS HB2 H 3.0820 0.02 2 93 10 10 HIS HB3 H 3.1960 0.02 2 94 10 10 HIS HD1 H 7.2980 0.02 1 95 10 10 HIS HD2 H 6.8550 0.02 1 96 10 10 HIS HE1 H 8.3290 0.02 1 97 10 10 HIS HE2 H 9.5690 0.02 1 98 10 10 HIS C C 176.70 0.2 1 99 10 10 HIS CA C 55.016 0.2 1 100 10 10 HIS CB C 31.116 0.2 1 101 10 10 HIS CD2 C 118.50 0.2 1 102 10 10 HIS CE1 C 139.10 0.2 1 103 10 10 HIS N N 124.29 0.2 1 104 11 11 GLY H H 9.2490 0.02 1 105 11 11 GLY HA2 H 4.1040 0.02 2 106 11 11 GLY HA3 H 3.8430 0.02 2 107 11 11 GLY C C 174.56 0.2 1 108 11 11 GLY CA C 47.652 0.2 1 109 11 11 GLY N N 115.22 0.2 1 110 12 12 SER H H 9.0100 0.02 1 111 12 12 SER HA H 4.6530 0.02 1 112 12 12 SER HB2 H 3.9280 0.02 2 113 12 12 SER HB3 H 3.9280 0.02 2 114 12 12 SER C C 176.18 0.2 1 115 12 12 SER CA C 57.731 0.2 1 116 12 12 SER CB C 63.439 0.2 1 117 12 12 SER N N 121.79 0.2 1 118 13 13 GLY H H 9.0580 0.02 1 119 13 13 GLY HA2 H 4.0520 0.02 2 120 13 13 GLY HA3 H 3.9570 0.02 2 121 13 13 GLY C C 176.18 0.2 1 122 13 13 GLY CA C 47.972 0.2 1 123 13 13 GLY N N 109.33 0.2 1 124 14 14 GLU H H 9.5290 0.02 1 125 14 14 GLU HA H 4.3470 0.02 1 126 14 14 GLU HB2 H 2.0660 0.02 2 127 14 14 GLU HB3 H 2.0660 0.02 2 128 14 14 GLU HG2 H 2.3490 0.02 2 129 14 14 GLU HG3 H 2.3490 0.02 2 130 14 14 GLU C C 177.04 0.2 1 131 14 14 GLU CA C 60.282 0.2 1 132 14 14 GLU CB C 29.145 0.2 1 133 14 14 GLU CG C 37.015 0.2 1 134 14 14 GLU N N 123.58 0.2 1 135 15 15 ASN H H 8.4580 0.02 1 136 15 15 ASN HA H 5.0300 0.02 1 137 15 15 ASN HB2 H 2.9750 0.02 2 138 15 15 ASN HB3 H 2.7850 0.02 2 139 15 15 ASN HD21 H 7.6730 0.02 2 140 15 15 ASN HD22 H 6.9050 0.2 1 141 15 15 ASN C C 174.85 0.2 1 142 15 15 ASN CA C 51.725 0.2 1 143 15 15 ASN CB C 38.404 0.2 1 144 15 15 ASN N N 112.89 0.2 1 145 15 15 ASN ND2 N 113.29 0.2 1 146 16 16 TYR H H 7.6300 0.02 1 147 16 16 TYR HA H 4.4450 0.02 1 148 16 16 TYR HB2 H 3.1000 0.02 2 149 16 16 TYR HB3 H 3.1000 0.02 2 150 16 16 TYR HD1 H 7.0890 0.02 3 151 16 16 TYR HD2 H 7.0890 0.02 3 152 16 16 TYR HE1 H 6.8410 0.02 3 153 16 16 TYR HE2 H 6.8410 0.02 3 154 16 16 TYR HH H 10.642 0.02 1 155 16 16 TYR C C 175.77 0.2 1 156 16 16 TYR CA C 60.125 0.2 1 157 16 16 TYR CB C 38.590 0.2 1 158 16 16 TYR CD1 C 133.38 0.2 3 159 16 16 TYR CD2 C 133.38 0.2 3 160 16 16 TYR CE1 C 118.23 0.2 3 161 16 16 TYR CE2 C 118.23 0.2 3 162 16 16 TYR N N 121.33 0.2 1 163 17 17 ASP H H 8.6900 0.02 1 164 17 17 ASP HA H 4.5990 0.02 1 165 17 17 ASP HB2 H 2.3290 0.02 2 166 17 17 ASP HB3 H 2.3290 0.02 2 167 17 17 ASP C C 175.75 0.2 1 168 17 17 ASP CA C 52.327 0.2 1 169 17 17 ASP CB C 42.265 0.2 1 170 17 17 ASP N N 130.24 0.2 1 171 18 18 GLY H H 4.5040 0.02 1 172 18 18 GLY HA2 H 4.0920 0.02 2 173 18 18 GLY HA3 H 3.7860 0.02 2 174 18 18 GLY C C 174.73 0.2 1 175 18 18 GLY CA C 44.739 0.2 1 176 18 18 GLY N N 104.44 0.2 1 177 19 19 LYS H H 9.2720 0.02 1 178 19 19 LYS HA H 3.2480 0.02 1 179 19 19 LYS HB2 H 1.6390 0.02 2 180 19 19 LYS HB3 H 1.6390 0.02 2 181 19 19 LYS HG2 H 1.0400 0.02 2 182 19 19 LYS HG3 H 1.2840 0.02 2 183 19 19 LYS HD2 H 1.5700 0.02 2 184 19 19 LYS HD3 H 1.5700 0.02 2 185 19 19 LYS HE2 H 2.9400 0.02 2 186 19 19 LYS HE3 H 2.9400 0.02 2 187 19 19 LYS C C 176.41 0.2 1 188 19 19 LYS CA C 55.454 0.2 1 189 19 19 LYS CB C 32.499 0.2 1 190 19 19 LYS CG C 25.100 0.2 1 191 19 19 LYS CD C 29.560 0.2 1 192 19 19 LYS CE C 42.114 0.2 1 193 19 19 LYS N N 117.57 0.2 1 194 20 20 ILE H H 7.5660 0.02 1 195 20 20 ILE HA H 3.9910 0.02 1 196 20 20 ILE HB H 1.9820 0.02 1 197 20 20 ILE HG12 H 1.6660 0.02 2 198 20 20 ILE HG13 H 1.2340 0.02 2 199 20 20 ILE HG2 H 0.99200 0.02 1 200 20 20 ILE HD1 H 0.35600 0.02 1 201 20 20 ILE C C 176.76 0.2 1 202 20 20 ILE CA C 64.261 0.2 1 203 20 20 ILE CB C 36.212 0.2 1 204 20 20 ILE CG1 C 29.516 0.2 1 205 20 20 ILE CG2 C 18.072 0.2 1 206 20 20 ILE CD1 C 13.230 0.2 1 207 20 20 ILE N N 122.76 0.2 1 208 21 21 SER H H 8.8010 0.02 1 209 21 21 SER HA H 5.1280 0.02 1 210 21 21 SER HB2 H 4.4830 0.02 2 211 21 21 SER HB3 H 3.5070 0.02 2 212 21 21 SER C C 172.71 0.2 1 213 21 21 SER CA C 57.513 0.2 1 214 21 21 SER CB C 65.126 0.2 1 215 21 21 SER N N 122.76 0.2 1 216 22 22 LYS H H 7.1500 0.02 1 217 22 22 LYS HA H 5.5300 0.02 1 218 22 22 LYS HB2 H 1.6020 0.02 2 219 22 22 LYS HB3 H 1.6020 0.02 2 220 22 22 LYS HG2 H 1.4170 0.02 2 221 22 22 LYS HG3 H 1.4170 0.02 2 222 22 22 LYS HD2 H 1.6250 0.02 2 223 22 22 LYS HD3 H 1.6250 0.02 2 224 22 22 LYS HE2 H 3.0310 0.02 2 225 22 22 LYS HE3 H 3.0310 0.02 2 226 22 22 LYS C C 176.12 0.2 1 227 22 22 LYS CA C 53.471 0.2 1 228 22 22 LYS CB C 37.049 0.2 1 229 22 22 LYS CG C 24.329 0.2 1 230 22 22 LYS CD C 29.771 0.2 1 231 22 22 LYS CE C 39.364 0.2 1 232 22 22 LYS N N 119.68 0.2 1 233 23 23 THR H H 9.1320 0.02 1 234 23 23 THR HA H 4.6300 0.02 1 235 23 23 THR HB H 4.5530 0.02 1 236 23 23 THR HG1 H 6.0510 0.02 1 237 23 23 THR HG2 H 1.2140 0.02 1 238 23 23 THR C C 177.97 0.2 1 239 23 23 THR CA C 61.032 0.2 1 240 23 23 THR CB C 70.818 0.2 1 241 23 23 THR CG2 C 23.230 0.2 1 242 23 23 THR N N 111.05 0.2 1 243 24 24 MET H H 9.4040 0.02 1 244 24 24 MET HA H 4.1680 0.02 1 245 24 24 MET HB2 H 2.1930 0.02 2 246 24 24 MET HB3 H 1.7710 0.02 2 247 24 24 MET HG2 H 2.3870 0.02 2 248 24 24 MET HG3 H 2.6500 0.02 2 249 24 24 MET C C 176.12 0.2 1 250 24 24 MET CA C 58.704 0.2 1 251 24 24 MET CB C 32.546 0.2 1 252 24 24 MET CG C 30.843 0.2 1 253 24 24 MET N N 118.04 0.2 1 254 25 25 SER H H 7.7650 0.02 1 255 25 25 SER HA H 4.5750 0.02 1 256 25 25 SER HB2 H 4.0820 0.02 2 257 25 25 SER HB3 H 3.9050 0.02 2 258 25 25 SER HG H 6.0600 0.02 1 259 25 25 SER C C 174.85 0.2 1 260 25 25 SER CA C 58.895 0.2 1 261 25 25 SER CB C 62.844 0.2 1 262 25 25 SER N N 113.56 0.2 1 263 26 26 GLY H H 8.1410 0.02 1 264 26 26 GLY HA2 H 4.3050 0.02 2 265 26 26 GLY HA3 H 3.5030 0.02 2 266 26 26 GLY C C 174.21 0.2 1 267 26 26 GLY CA C 45.125 0.2 1 268 26 26 GLY N N 110.74 0.2 1 269 27 27 LEU H H 7.1830 0.02 1 270 27 27 LEU HA H 4.3190 0.02 1 271 27 27 LEU HB2 H 1.9820 0.02 2 272 27 27 LEU HB3 H 1.2760 0.02 2 273 27 27 LEU HG H 1.5620 0.02 1 274 27 27 LEU HD1 H 0.88200 0.02 2 275 27 27 LEU HD2 H 0.87200 0.02 2 276 27 27 LEU C C 176.18 0.2 1 277 27 27 LEU CA C 54.211 0.2 1 278 27 27 LEU CB C 42.260 0.2 1 279 27 27 LEU CG C 25.728 0.2 1 280 27 27 LEU CD1 C 25.990 0.2 2 281 27 27 LEU CD2 C 23.320 0.2 2 282 27 27 LEU N N 120.66 0.2 1 283 28 28 GLU H H 8.6920 0.02 1 284 28 28 GLU HA H 4.5060 0.02 1 285 28 28 GLU HB2 H 1.9840 0.02 2 286 28 28 GLU HB3 H 2.0240 0.02 2 287 28 28 GLU HG2 H 2.3940 0.02 2 288 28 28 GLU HG3 H 2.3940 0.02 2 289 28 28 GLU C C 177.16 0.2 1 290 28 28 GLU CA C 56.451 0.2 1 291 28 28 GLU CB C 30.018 0.2 1 292 28 28 GLU CG C 35.519 0.2 1 293 28 28 GLU N N 122.46 0.2 1 294 29 29 CYS H H 8.6360 0.02 1 295 29 29 CYS HA H 4.8120 0.02 1 296 29 29 CYS HB2 H 3.2490 0.02 2 297 29 29 CYS HB3 H 2.6520 0.02 2 298 29 29 CYS C C 177.04 0.2 1 299 29 29 CYS CA C 55.189 0.2 1 300 29 29 CYS CB C 37.938 0.2 1 301 29 29 CYS N N 125.54 0.2 1 302 30 30 GLN H H 9.6920 0.02 1 303 30 30 GLN HA H 3.8410 0.02 1 304 30 30 GLN HB2 H 1.1920 0.02 2 305 30 30 GLN HB3 H 1.7710 0.02 2 306 30 30 GLN HG2 H 2.4300 0.02 2 307 30 30 GLN HG3 H 2.2200 0.02 2 308 30 30 GLN HE21 H 7.7850 0.02 2 309 30 30 GLN HE22 H 6.1890 0.02 2 310 30 30 GLN C C 175.31 0.2 1 311 30 30 GLN CA C 55.501 0.2 1 312 30 30 GLN CB C 29.943 0.2 1 313 30 30 GLN CG C 33.177 0.2 1 314 30 30 GLN N N 127.63 0.2 1 315 30 30 GLN NE2 N 110.53 0.2 1 316 31 31 ALA H H 8.7020 0.02 1 317 31 31 ALA HA H 4.0520 0.02 1 318 31 31 ALA HB H 1.3060 0.02 1 319 31 31 ALA C C 178.72 0.2 1 320 31 31 ALA CA C 52.327 0.2 1 321 31 31 ALA CB C 18.034 0.2 1 322 31 31 ALA N N 128.48 0.2 1 323 32 32 TRP H H 7.7090 0.02 1 324 32 32 TRP HA H 4.2440 0.02 1 325 32 32 TRP HB2 H 3.6640 0.02 2 326 32 32 TRP HB3 H 2.9200 0.02 2 327 32 32 TRP HD1 H 7.1040 0.02 1 328 32 32 TRP HE1 H 11.419 0.02 1 329 32 32 TRP HE3 H 7.7900 0.02 1 330 32 32 TRP HZ2 H 7.3470 0.02 1 331 32 32 TRP HZ3 H 7.2600 0.02 1 332 32 32 TRP HH2 H 7.1280 0.02 1 333 32 32 TRP C C 177.57 0.2 1 334 32 32 TRP CA C 59.531 0.2 1 335 32 32 TRP CB C 29.953 0.2 1 336 32 32 TRP CD1 C 127.75 0.2 1 337 32 32 TRP CE3 C 120.01 0.2 1 338 32 32 TRP CZ2 C 115.12 0.2 1 339 32 32 TRP CZ3 C 119.71 0.2 1 340 32 32 TRP CH2 C 123.14 0.2 1 341 32 32 TRP N N 123.44 0.2 1 342 32 32 TRP NE1 N 131.48 0.2 1 343 33 33 ASP H H 8.8020 0.02 1 344 33 33 ASP HA H 4.6340 0.02 1 345 33 33 ASP HB2 H 2.8430 0.02 2 346 33 33 ASP HB3 H 2.8430 0.02 2 347 33 33 ASP C C 175.83 0.2 1 348 33 33 ASP CA C 53.090 0.2 1 349 33 33 ASP CB C 40.707 0.2 1 350 33 33 ASP N N 113.32 0.2 1 351 34 34 SER H H 8.0520 0.02 1 352 34 34 SER HA H 4.7370 0.02 1 353 34 34 SER HB2 H 4.1890 0.02 2 354 34 34 SER HB3 H 3.9610 0.02 2 355 34 34 SER HG H 6.1730 0.02 1 356 34 34 SER C C 174.10 0.2 1 357 34 34 SER CA C 56.454 0.2 1 358 34 34 SER CB C 65.137 0.2 1 359 34 34 SER N N 114.39 0.2 1 360 35 35 GLN H H 8.3670 0.02 1 361 35 35 GLN HA H 4.4260 0.02 1 362 35 35 GLN HB2 H 1.4940 0.02 2 363 35 35 GLN HB3 H 2.6640 0.02 2 364 35 35 GLN HG2 H 2.2120 0.02 2 365 35 35 GLN HG3 H 2.2120 0.02 2 366 35 35 GLN HE21 H 8.1310 0.02 2 367 35 35 GLN HE22 H 6.0890 0.02 2 368 35 35 GLN C C 173.52 0.2 1 369 35 35 GLN CA C 54.020 0.2 1 370 35 35 GLN CB C 28.804 0.2 1 371 35 35 GLN CG C 32.581 0.2 1 372 35 35 GLN N N 123.55 0.2 1 373 35 35 GLN NE2 N 116.58 0.2 1 374 36 36 SER H H 7.7010 0.02 1 375 36 36 SER HA H 4.4660 0.02 1 376 36 36 SER HB2 H 3.5180 0.02 2 377 36 36 SER HB3 H 3.5180 0.02 2 378 36 36 SER HG H 5.3460 0.02 1 379 36 36 SER C C 172.82 0.2 1 380 36 36 SER CA C 54.749 0.2 1 381 36 36 SER CB C 65.162 0.2 1 382 36 36 SER N N 112.88 0.2 1 383 37 37 PRO HA H 4.3820 0.02 1 384 37 37 PRO HB2 H 2.1800 0.02 2 385 37 37 PRO HB3 H 1.2250 0.02 2 386 37 37 PRO HG2 H 2.4500 0.02 2 387 37 37 PRO HG3 H 1.2790 0.02 2 388 37 37 PRO HD2 H 3.2620 0.02 2 389 37 37 PRO HD3 H 3.9520 0.02 2 390 37 37 PRO C C 176.35 0.2 1 391 37 37 PRO CA C 64.110 0.2 1 392 37 37 PRO CB C 33.670 0.2 1 393 37 37 PRO CG C 24.735 0.2 1 394 37 37 PRO CD C 50.050 0.2 1 395 38 38 HIS H H 8.8220 0.02 1 396 38 38 HIS HA H 4.8970 0.02 1 397 38 38 HIS HB2 H 3.0370 0.02 2 398 38 38 HIS HB3 H 2.8150 0.02 2 399 38 38 HIS HD2 H 6.8600 0.02 1 400 38 38 HIS HE1 H 8.2340 0.02 1 401 38 38 HIS C C 178.14 0.2 1 402 38 38 HIS CA C 55.580 0.2 1 403 38 38 HIS CB C 30.421 0.2 1 404 38 38 HIS CD2 C 119.95 0.2 1 405 38 38 HIS CE1 C 137.48 0.2 1 406 38 38 HIS N N 123.33 0.2 1 407 39 39 ALA H H 8.6780 0.02 1 408 39 39 ALA HA H 4.4930 0.02 1 409 39 39 ALA HB H 1.4270 0.02 1 410 39 39 ALA C C 178.38 0.2 1 411 39 39 ALA CA C 51.440 0.2 1 412 39 39 ALA CB C 18.980 0.2 1 413 39 39 ALA N N 128.16 0.2 1 414 40 40 HIS H H 9.2730 0.02 1 415 40 40 HIS HA H 4.7340 0.02 1 416 40 40 HIS HB2 H 2.1050 0.02 2 417 40 40 HIS HB3 H 3.0990 0.02 2 418 40 40 HIS HD2 H 7.1250 0.02 1 419 40 40 HIS HE1 H 8.3310 0.02 1 420 40 40 HIS HE2 H 10.346 0.02 1 421 40 40 HIS C C 175.48 0.2 1 422 40 40 HIS CA C 56.141 0.2 1 423 40 40 HIS CB C 35.545 0.2 1 424 40 40 HIS CD2 C 120.12 0.2 1 425 40 40 HIS CE1 C 138.99 0.2 1 426 40 40 HIS N N 120.94 0.2 1 427 41 41 GLY H H 9.1290 0.02 1 428 41 41 GLY HA2 H 4.6020 0.02 2 429 41 41 GLY HA3 H 3.6710 0.02 2 430 41 41 GLY C C 176.41 0.2 1 431 41 41 GLY CA C 44.724 0.2 1 432 41 41 GLY N N 106.13 0.2 1 433 42 42 TYR H H 11.980 0.02 1 434 42 42 TYR HA H 4.6160 0.02 1 435 42 42 TYR HB2 H 3.1790 0.02 2 436 42 42 TYR HB3 H 3.866 0.02 2 437 42 42 TYR HD1 H 6.8320 0.02 3 438 42 42 TYR HD2 H 6.8320 0.02 3 439 42 42 TYR HE1 H 6.9860 0.02 3 440 42 42 TYR HE2 H 6.9860 0.02 3 441 42 42 TYR C C 174.38 0.2 1 442 42 42 TYR CA C 57.579 0.2 1 443 42 42 TYR CB C 36.198 0.2 1 444 42 42 TYR CD1 C 133.43 0.2 3 445 42 42 TYR CD2 C 133.43 0.2 3 446 42 42 TYR CE1 C 117.69 0.2 3 447 42 42 TYR CE2 C 117.69 0.2 3 448 42 42 TYR N N 133.49 0.2 1 449 43 43 ILE H H 7.1200 0.02 1 450 43 43 ILE HA H 4.6300 0.02 1 451 43 43 ILE HB H 1.6430 0.02 1 452 43 43 ILE HG12 H 1.4440 0.02 2 453 43 43 ILE HG13 H 1.2510 0.02 2 454 43 43 ILE HG2 H 1.0040 0.02 1 455 43 43 ILE HD1 H 0.82900 0.02 1 456 43 43 ILE C C 177.22 0.2 1 457 43 43 ILE CA C 58.201 0.2 1 458 43 43 ILE CB C 38.761 0.2 1 459 43 43 ILE CG1 C 27.801 0.2 1 460 43 43 ILE CG2 C 17.446 0.2 1 461 43 43 ILE CD1 C 12.023 0.2 1 462 43 43 ILE N N 118.88 0.2 1 463 44 44 PRO HA H 4.1930 0.02 1 464 44 44 PRO HB2 H 2.1860 0.02 2 465 44 44 PRO HB3 H 2.5700 0.02 2 466 44 44 PRO HG2 H 1.7530 0.02 2 467 44 44 PRO HG3 H 2.2380 0.02 2 468 44 44 PRO HD2 H 3.9450 0.02 2 469 44 44 PRO HD3 H 3.2520 0.02 2 470 44 44 PRO C C 178.78 0.2 1 471 44 44 PRO CA C 67.061 0.2 1 472 44 44 PRO CB C 32.267 0.2 1 473 44 44 PRO CG C 26.627 0.2 1 474 44 44 PRO CD C 50.957 0.2 1 475 45 45 SER H H 7.9900 0.02 1 476 45 45 SER HA H 4.0870 0.02 1 477 45 45 SER HB2 H 3.8920 0.02 2 478 45 45 SER HB3 H 3.8920 0.02 2 479 45 45 SER HG H 4.8350 0.02 1 480 45 45 SER C C 176.00 0.2 1 481 45 45 SER CA C 60.161 0.2 1 482 45 45 SER CB C 62.260 0.2 1 483 45 45 SER N N 107.89 0.2 1 484 46 46 LYS H H 7.7690 0.02 1 485 46 46 LYS HA H 3.9650 0.02 1 486 46 46 LYS HB2 H 1.4130 0.02 2 487 46 46 LYS HB3 H 1.6310 0.02 2 488 46 46 LYS HG2 H 1.1060 0.02 2 489 46 46 LYS HG3 H 0.72800 0.02 2 490 46 46 LYS HD2 H 1.2300 0.02 2 491 46 46 LYS HD3 H 1.2300 0.02 2 492 46 46 LYS HE2 H 2.8230 0.02 2 493 46 46 LYS HE3 H 2.8230 0.02 2 494 46 46 LYS C C 175.83 0.2 1 495 46 46 LYS CA C 57.349 0.2 1 496 46 46 LYS CB C 33.283 0.2 1 497 46 46 LYS CG C 25.054 0.2 1 498 46 46 LYS CD C 29.227 0.2 1 499 46 46 LYS CE C 43.464 0.2 1 500 46 46 LYS N N 121.94 0.2 1 501 47 47 PHE H H 7.0180 0.02 1 502 47 47 PHE HA H 5.2440 0.02 1 503 47 47 PHE HB2 H 3.0630 0.02 2 504 47 47 PHE HB3 H 2.7010 0.02 2 505 47 47 PHE HD1 H 7.2250 0.02 3 506 47 47 PHE HD2 H 7.2250 0.02 3 507 47 47 PHE HE1 H 7.5260 0.02 3 508 47 47 PHE HE2 H 7.5260 0.02 3 509 47 47 PHE HZ H 7.0180 0.02 1 510 47 47 PHE C C 174.79 0.2 1 511 47 47 PHE CA C 54.142 0.2 1 512 47 47 PHE CB C 39.434 0.2 1 513 47 47 PHE CD1 C 132.48 0.2 3 514 47 47 PHE CD2 C 132.48 0.2 3 515 47 47 PHE CE1 C 130.98 0.2 3 516 47 47 PHE CE2 C 130.98 0.2 3 517 47 47 PHE N N 115.39 0.2 1 518 48 48 PRO HA H 4.4720 0.02 1 519 48 48 PRO HB2 H 2.2550 0.02 2 520 48 48 PRO HB3 H 2.0560 0.02 2 521 48 48 PRO HG2 H 1.9810 0.02 2 522 48 48 PRO HG3 H 1.4560 0.02 2 523 48 48 PRO HD2 H 3.2880 0.02 2 524 48 48 PRO HD3 H 3.6120 0.02 2 525 48 48 PRO C C 177.68 0.2 1 526 48 48 PRO CA C 65.513 0.2 1 527 48 48 PRO CB C 31.712 0.2 1 528 48 48 PRO CG C 28.865 0.2 1 529 48 48 PRO CD C 50.690 0.2 1 530 49 49 ASN H H 8.5640 0.02 1 531 49 49 ASN HA H 4.8180 0.02 1 532 49 49 ASN HB2 H 3.0490 0.02 2 533 49 49 ASN HB3 H 2.9220 0.02 2 534 49 49 ASN HD21 H 7.6680 0.02 2 535 49 49 ASN HD22 H 7.0250 0.02 2 536 49 49 ASN C C 175.71 0.2 1 537 49 49 ASN CA C 53.372 0.2 1 538 49 49 ASN CB C 37.351 0.2 1 539 49 49 ASN N N 114.69 0.2 1 540 49 49 ASN ND2 N 112.46 0.2 1 541 50 50 LYS H H 7.6270 0.02 1 542 50 50 LYS HA H 4.4800 0.02 1 543 50 50 LYS HB2 H 1.5640 0.02 2 544 50 50 LYS HB3 H 1.8980 0.02 2 545 50 50 LYS HG2 H 1.2600 0.02 2 546 50 50 LYS HG3 H 1.2600 0.02 2 547 50 50 LYS HD2 H 1.6240 0.02 2 548 50 50 LYS HD3 H 1.6240 0.02 2 549 50 50 LYS HE2 H 3.0620 0.02 2 550 50 50 LYS HE3 H 2.9550 0.02 2 551 50 50 LYS C C 175.08 0.2 1 552 50 50 LYS CA C 53.336 0.2 1 553 50 50 LYS CB C 31.284 0.2 1 554 50 50 LYS CG C 25.079 0.2 1 555 50 50 LYS CD C 28.650 0.2 1 556 50 50 LYS CE C 42.179 0.2 1 557 50 50 LYS N N 116.22 0.2 1 558 51 51 ASN H H 8.1160 0.02 1 559 51 51 ASN HA H 4.3040 0.02 1 560 51 51 ASN HB2 H 3.1340 0.02 2 561 51 51 ASN HB3 H 2.8530 0.02 2 562 51 51 ASN HD21 H 7.8180 0.02 2 563 51 51 ASN HD22 H 6.8330 0.02 2 564 51 51 ASN C C 175.20 0.2 1 565 51 51 ASN CA C 54.089 0.2 1 566 51 51 ASN CB C 36.504 0.2 1 567 51 51 ASN N N 116.44 0.2 1 568 51 51 ASN ND2 N 113.50 0.2 1 569 52 52 LEU H H 8.7960 0.02 1 570 52 52 LEU HA H 3.4120 0.02 1 571 52 52 LEU HB2 H 1.3780 0.02 2 572 52 52 LEU HB3 H 1.7220 0.02 2 573 52 52 LEU HG H 1.0800 0.02 1 574 52 52 LEU HD1 H -0.83300 0.02 2 575 52 52 LEU HD2 H 0.65300 0.02 2 576 52 52 LEU C C 174.67 0.2 1 577 52 52 LEU CA C 53.983 0.2 1 578 52 52 LEU CB C 42.471 0.2 1 579 52 52 LEU CG C 25.766 0.2 1 580 52 52 LEU CD1 C 19.460 0.2 2 581 52 52 LEU CD2 C 25.400 0.2 2 582 52 52 LEU N N 121.73 0.2 1 583 53 53 LYS H H 7.0990 0.02 1 584 53 53 LYS HA H 4.3240 0.02 1 585 53 53 LYS HB2 H 1.6490 0.02 2 586 53 53 LYS HB3 H 1.7720 0.02 2 587 53 53 LYS HG2 H 1.4000 0.02 2 588 53 53 LYS HG3 H 1.2700 0.02 2 589 53 53 LYS HD2 H 1.7250 0.02 2 590 53 53 LYS HD3 H 1.7250 0.02 2 591 53 53 LYS HE2 H 2.9890 0.02 2 592 53 53 LYS HE3 H 2.9890 0.02 2 593 53 53 LYS C C 173.46 0.2 1 594 53 53 LYS CA C 54.843 0.2 1 595 53 53 LYS CB C 36.395 0.2 1 596 53 53 LYS CG C 25.127 0.2 1 597 53 53 LYS CD C 29.795 0.2 1 598 53 53 LYS CE C 42.327 0.2 1 599 53 53 LYS N N 124.40 0.2 1 600 54 54 LYS H H 8.8050 0.02 1 601 54 54 LYS HA H 3.6920 0.02 1 602 54 54 LYS HB2 H 1.1430 0.02 2 603 54 54 LYS HB3 H 1.143 0.02 2 604 54 54 LYS HG2 H 1.3550 0.02 2 605 54 54 LYS HG3 H 1.3970 0.02 2 606 54 54 LYS HD2 H 1.6700 0.02 2 607 54 54 LYS HD3 H 1.6700 0.02 2 608 54 54 LYS HE2 H 2.9830 0.02 2 609 54 54 LYS HE3 H 2.9830 0.02 2 610 54 54 LYS C C 173.34 0.2 1 611 54 54 LYS CA C 56.366 0.2 1 612 54 54 LYS CB C 29.830 0.2 1 613 54 54 LYS CG C 24.979 0.2 1 614 54 54 LYS CD C 28.670 0.2 1 615 54 54 LYS CE C 42.986 0.2 1 616 54 54 LYS N N 118.13 0.2 1 617 55 55 ASN H H 7.5660 0.02 1 618 55 55 ASN HA H 4.6430 0.02 1 619 55 55 ASN HB2 H 1.8970 0.02 2 620 55 55 ASN HB3 H 2.4470 0.02 2 621 55 55 ASN HD21 H 7.7150 0.02 2 622 55 55 ASN HD22 H 7.2140 0.02 2 623 55 55 ASN C C 172.19 0.2 1 624 55 55 ASN CA C 51.091 0.2 1 625 55 55 ASN CB C 37.234 0.2 1 626 55 55 ASN N N 123.79 0.2 1 627 55 55 ASN ND2 N 111.06 0.2 1 628 56 56 TYR H H 7.5880 0.02 1 629 56 56 TYR HA H 4.8920 0.02 1 630 56 56 TYR HB2 H 3.3280 0.02 2 631 56 56 TYR HB3 H 2.8210 0.02 2 632 56 56 TYR HD1 H 6.8780 0.02 3 633 56 56 TYR HD2 H 6.8780 0.02 3 634 56 56 TYR HE1 H 6.8340 0.02 3 635 56 56 TYR HE2 H 6.8340 0.02 3 636 56 56 TYR C C 177.28 0.2 1 637 56 56 TYR CA C 54.447 0.2 1 638 56 56 TYR CB C 38.633 0.2 1 639 56 56 TYR CD1 C 132.72 0.2 3 640 56 56 TYR CD2 C 132.72 0.2 3 641 56 56 TYR CE1 C 117.48 0.2 3 642 56 56 TYR CE2 C 117.48 0.2 3 643 56 56 TYR N N 115.18 0.2 1 644 57 57 CYS H H 9.1500 0.02 1 645 57 57 CYS HA H 4.3980 0.02 1 646 57 57 CYS HB2 H 3.4180 0.02 2 647 57 57 CYS HB3 H 2.4040 0.02 2 648 57 57 CYS C C 175.60 0.2 1 649 57 57 CYS CA C 59.824 0.2 1 650 57 57 CYS CB C 48.356 0.2 1 651 57 57 CYS N N 119.17 0.2 1 652 58 58 ARG H H 9.1260 0.02 1 653 58 58 ARG HA H 4.9180 0.02 1 654 58 58 ARG HB2 H 1.4840 0.02 2 655 58 58 ARG HB3 H 1.3420 0.02 2 656 58 58 ARG HG2 H 1.8850 0.02 2 657 58 58 ARG HG3 H 1.6540 0.02 2 658 58 58 ARG HD2 H 3.6570 0.02 2 659 58 58 ARG HD3 H 3.0350 0.02 2 660 58 58 ARG HE H 8.0110 0.02 1 661 58 58 ARG C C 173.58 0.2 1 662 58 58 ARG CA C 53.187 0.2 1 663 58 58 ARG CB C 29.412 0.2 1 664 58 58 ARG CG C 27.470 0.2 1 665 58 58 ARG CD C 43.453 0.2 1 666 58 58 ARG N N 122.73 0.2 1 667 58 58 ARG NE N 88.964 0.2 1 668 59 59 ASN H H 8.8420 0.02 1 669 59 59 ASN HA H 5.5130 0.02 1 670 59 59 ASN HB2 H 3.0790 0.02 2 671 59 59 ASN HB3 H 1.9160 0.02 2 672 59 59 ASN HD21 H 6.8950 0.02 2 673 59 59 ASN HD22 H 6.6470 0.02 2 674 59 59 ASN C C 172.82 0.2 1 675 59 59 ASN CA C 53.176 0.2 1 676 59 59 ASN CB C 37.237 0.2 1 677 59 59 ASN N N 113.42 0.2 1 678 59 59 ASN ND2 N 104.20 0.2 1 679 60 60 PRO HA H 4.7120 0.02 1 680 60 60 PRO HB2 H 1.6610 0.02 2 681 60 60 PRO HB3 H 1.7610 0.02 2 682 60 60 PRO HG2 H 1.8900 0.02 2 683 60 60 PRO HG3 H 1.4800 0.02 2 684 60 60 PRO HD2 H 3.8900 0.02 2 685 60 60 PRO HD3 H 2.6250 0.02 2 686 60 60 PRO C C 175.71 0.2 1 687 60 60 PRO CA C 63.643 0.2 1 688 60 60 PRO CB C 32.507 0.2 1 689 60 60 PRO CG C 26.896 0.2 1 690 60 60 PRO CD C 51.520 0.2 1 691 61 61 ASP H H 8.9070 0.02 1 692 61 61 ASP HA H 4.4950 0.02 1 693 61 61 ASP HB2 H 3.1220 0.02 2 694 61 61 ASP HB3 H 2.2980 0.02 2 695 61 61 ASP C C 174.85 0.2 1 696 61 61 ASP CA C 51.953 0.2 1 697 61 61 ASP CB C 42.092 0.2 1 698 61 61 ASP N N 118.65 0.2 1 699 62 62 ARG H H 8.4040 0.02 1 700 62 62 ARG HA H 3.7890 0.02 1 701 62 62 ARG HB2 H 1.8760 0.02 2 702 62 62 ARG HB3 H 1.9260 0.02 2 703 62 62 ARG HG2 H 1.4950 0.02 2 704 62 62 ARG HG3 H 1.4950 0.02 2 705 62 62 ARG HD2 H 3.1660 0.02 2 706 62 62 ARG HD3 H 3.1660 0.02 2 707 62 62 ARG HE H 7.2590 0.02 1 708 62 62 ARG C C 176.24 0.2 1 709 62 62 ARG CA C 57.318 0.2 1 710 62 62 ARG CB C 26.990 0.2 1 711 62 62 ARG CG C 27.921 0.2 1 712 62 62 ARG CD C 43.792 0.2 1 713 62 62 ARG N N 115.89 0.2 1 714 62 62 ARG NE N 85.559 0.2 1 715 63 63 ASP H H 9.7180 0.02 1 716 63 63 ASP HA H 4.7690 0.02 1 717 63 63 ASP HB2 H 3.2790 0.02 2 718 63 63 ASP HB3 H 2.9260 0.02 2 719 63 63 ASP C C 177.33 0.2 1 720 63 63 ASP CA C 51.973 0.2 1 721 63 63 ASP CB C 42.698 0.2 1 722 63 63 ASP N N 121.75 0.2 1 723 64 64 LEU H H 11.020 0.02 1 724 64 64 LEU HA H 3.9950 0.02 1 725 64 64 LEU HB2 H 1.3900 0.02 2 726 64 64 LEU HB3 H 1.4160 0.02 2 727 64 64 LEU HG H 1.8410 0.02 1 728 64 64 LEU HD1 H 0.95400 0.02 2 729 64 64 LEU HD2 H 0.89900 0.02 2 730 64 64 LEU C C 176.47 0.2 1 731 64 64 LEU CA C 57.772 0.2 1 732 64 64 LEU CB C 43.630 0.2 1 733 64 64 LEU CG C 27.468 0.2 1 734 64 64 LEU CD1 C 25.238 0.2 2 735 64 64 LEU CD2 C 23.020 0.2 2 736 64 64 LEU N N 122.00 0.2 1 737 65 65 ARG H H 7.6390 0.02 1 738 65 65 ARG HA H 5.0060 0.02 1 739 65 65 ARG HB2 H 2.0970 0.02 2 740 65 65 ARG HB3 H 1.8080 0.02 2 741 65 65 ARG HG2 H 1.2170 0.02 2 742 65 65 ARG HG3 H 1.5450 0.02 2 743 65 65 ARG HD2 H 3.4610 0.02 2 744 65 65 ARG HD3 H 3.0850 0.02 2 745 65 65 ARG HE H 7.2890 0.02 1 746 65 65 ARG C C 172.13 0.2 1 747 65 65 ARG CA C 53.368 0.2 1 748 65 65 ARG CB C 28.429 0.2 1 749 65 65 ARG CG C 26.235 0.2 1 750 65 65 ARG CD C 43.126 0.2 1 751 65 65 ARG N N 108.72 0.2 1 752 65 65 ARG NE N 84.823 0.2 1 753 66 66 PRO HA H 4.2810 0.02 1 754 66 66 PRO HB2 H 1.4750 0.02 2 755 66 66 PRO HB3 H 1.7680 0.02 2 756 66 66 PRO HG2 H 1.9080 0.02 2 757 66 66 PRO HG3 H 1.4810 0.02 2 758 66 66 PRO HD2 H 3.1150 0.02 2 759 66 66 PRO HD3 H 4.0280 0.02 2 760 66 66 PRO C C 172.94 0.2 1 761 66 66 PRO CA C 63.677 0.2 1 762 66 66 PRO CB C 32.592 0.2 1 763 66 66 PRO CG C 27.875 0.2 1 764 66 66 PRO CD C 50.735 0.2 1 765 67 67 TRP H H 8.7170 0.02 1 766 67 67 TRP HA H 5.4060 0.02 1 767 67 67 TRP HB2 H 3.3430 0.02 2 768 67 67 TRP HB3 H 3.3430 0.02 2 769 67 67 TRP HD1 H 7.7140 0.02 1 770 67 67 TRP HE1 H 10.169 0.02 1 771 67 67 TRP HE3 H 7.4910 0.02 1 772 67 67 TRP HZ2 H 6.7830 0.02 1 773 67 67 TRP HZ3 H 6.6590 0.02 1 774 67 67 TRP HH2 H 7.4060 0.02 1 775 67 67 TRP C C 172.92 0.2 1 776 67 67 TRP CA C 56.035 0.2 1 777 67 67 TRP CB C 34.026 0.2 1 778 67 67 TRP CD1 C 128.23 0.2 1 779 67 67 TRP CE3 C 121.21 0.2 1 780 67 67 TRP CZ2 C 116.02 0.2 1 781 67 67 TRP CZ3 C 118.91 0.2 1 782 67 67 TRP CH2 C 123.90 0.2 1 783 67 67 TRP N N 121.23 0.2 1 784 67 67 TRP NE1 N 129.60 0.2 1 785 68 68 CYS H H 8.3660 0.02 1 786 68 68 CYS HA H 4.2650 0.02 1 787 68 68 CYS HB2 H 3.3200 0.02 2 788 68 68 CYS HB3 H 2.8960 0.02 2 789 68 68 CYS C C 175.08 0.2 1 790 68 68 CYS CA C 55.876 0.2 1 791 68 68 CYS CB C 42.232 0.2 1 792 68 68 CYS N N 109.50 0.2 1 793 69 69 PHE H H 8.0100 0.02 1 794 69 69 PHE HA H 5.4200 0.02 1 795 69 69 PHE HB2 H 2.9570 0.02 2 796 69 69 PHE HB3 H 2.3630 0.02 2 797 69 69 PHE HD1 H 7.1650 0.02 3 798 69 69 PHE HD2 H 7.1650 0.02 3 799 69 69 PHE HE1 H 7.2600 0.02 3 800 69 69 PHE HE2 H 7.2600 0.02 3 801 69 69 PHE HZ H 7.4850 0.02 1 802 69 69 PHE C C 176.81 0.2 1 803 69 69 PHE CA C 59.299 0.2 1 804 69 69 PHE CB C 38.411 0.2 1 805 69 69 PHE CD1 C 132.51 0.2 3 806 69 69 PHE CD2 C 132.51 0.2 3 807 69 69 PHE CE1 C 132.03 0.2 3 808 69 69 PHE CE2 C 132.03 0.2 3 809 69 69 PHE CZ C 131.73 0.2 1 810 69 69 PHE N N 120.37 0.2 1 811 70 70 THR H H 8.0100 0.02 1 812 70 70 THR HA H 5.4080 0.02 1 813 70 70 THR HB H 4.3000 0.02 1 814 70 70 THR HG1 H 6.2050 0.02 1 815 70 70 THR HG2 H 0.96600 0.02 1 816 70 70 THR C C 173.52 0.2 1 817 70 70 THR CA C 61.208 0.2 1 818 70 70 THR CB C 70.441 0.2 1 819 70 70 THR CG2 C 21.866 0.2 1 820 70 70 THR N N 112.37 0.2 1 821 71 71 THR H H 8.0480 0.02 1 822 71 71 THR HA H 4.0370 0.02 1 823 71 71 THR HB H 4.5290 0.02 1 824 71 71 THR HG1 H 6.2030 0.02 1 825 71 71 THR HG2 H 1.1510 0.02 1 826 71 71 THR C C 174.90 0.2 1 827 71 71 THR CA C 62.413 0.2 1 828 71 71 THR CB C 69.167 0.2 1 829 71 71 THR CG2 C 21.845 0.2 1 830 71 71 THR N N 103.84 0.2 1 831 72 72 ASP H H 9.0770 0.02 1 832 72 72 ASP HA H 4.9360 0.02 1 833 72 72 ASP HB2 H 3.0440 0.02 2 834 72 72 ASP HB3 H 2.5820 0.02 2 835 72 72 ASP C C 176.93 0.2 1 836 72 72 ASP CA C 51.333 0.2 1 837 72 72 ASP CB C 43.416 0.2 1 838 72 72 ASP N N 126.21 0.2 1 839 73 73 PRO HA H 3.9620 0.02 1 840 73 73 PRO HB2 H 2.2790 0.02 2 841 73 73 PRO HB3 H 1.8870 0.02 2 842 73 73 PRO HG2 H 1.9080 0.02 2 843 73 73 PRO HG3 H 2.0350 0.02 2 844 73 73 PRO HD2 H 4.1280 0.02 2 845 73 73 PRO HD3 H 3.9300 0.02 2 846 73 73 PRO C C 177.04 0.2 1 847 73 73 PRO CA C 64.632 0.2 1 848 73 73 PRO CB C 32.460 0.2 1 849 73 73 PRO CG C 27.475 0.2 1 850 73 73 PRO CD C 51.230 0.2 1 851 74 74 ASN H H 8.9510 0.02 1 852 74 74 ASN HA H 4.8540 0.02 1 853 74 74 ASN HB2 H 2.8660 0.02 2 854 74 74 ASN HB3 H 2.7010 0.02 2 855 74 74 ASN HD21 H 7.9480 0.02 2 856 74 74 ASN HD22 H 6.9770 0.02 2 857 74 74 ASN C C 174.44 0.2 1 858 74 74 ASN CA C 53.380 0.2 1 859 74 74 ASN CB C 39.333 0.2 1 860 74 74 ASN N N 114.06 0.2 1 861 74 74 ASN ND2 N 115.32 0.2 1 862 75 75 LYS H H 7.7950 0.02 1 863 75 75 LYS HA H 4.5710 0.02 1 864 75 75 LYS HB2 H 1.3320 0.02 2 865 75 75 LYS HB3 H 1.7210 0.02 2 866 75 75 LYS HG2 H 0.94500 0.02 2 867 75 75 LYS HG3 H 1.0400 0.02 2 868 75 75 LYS HD2 H 1.5030 0.02 2 869 75 75 LYS HD3 H 1.5030 0.02 2 870 75 75 LYS HE2 H 2.8060 0.02 2 871 75 75 LYS HE3 H 2.8060 0.02 2 872 75 75 LYS C C 173.40 0.2 1 873 75 75 LYS CA C 54.154 0.2 1 874 75 75 LYS CB C 32.186 0.2 1 875 75 75 LYS CG C 23.959 0.2 1 876 75 75 LYS CD C 28.040 0.2 1 877 75 75 LYS CE C 41.727 0.2 1 878 75 75 LYS N N 122.83 0.2 1 879 76 76 ARG H H 9.1080 0.02 1 880 76 76 ARG HA H 4.5550 0.02 1 881 76 76 ARG HB2 H 1.9800 0.02 2 882 76 76 ARG HB3 H 1.7180 0.02 2 883 76 76 ARG HG2 H 1.6490 0.02 2 884 76 76 ARG HG3 H 1.6490 0.02 2 885 76 76 ARG HD2 H 3.4740 0.02 2 886 76 76 ARG HD3 H 3.4740 0.02 2 887 76 76 ARG HE H 7.9500 0.02 1 888 76 76 ARG C C 175.14 0.2 1 889 76 76 ARG CA C 60.532 0.2 1 890 76 76 ARG CB C 29.307 0.2 1 891 76 76 ARG CG C 28.670 0.2 1 892 76 76 ARG CD C 43.210 0.2 1 893 76 76 ARG N N 129.57 0.2 1 894 76 76 ARG NE N 85.375 0.2 1 895 77 77 TRP H H 7.5100 0.02 1 896 77 77 TRP HA H 5.3570 0.02 1 897 77 77 TRP HB2 H 2.9080 0.02 2 898 77 77 TRP HB3 H 2.5430 0.02 2 899 77 77 TRP HD1 H 6.9560 0.02 1 900 77 77 TRP HE1 H 9.4330 0.02 1 901 77 77 TRP HE3 H 7.6720 0.02 1 902 77 77 TRP HZ2 H 6.7720 0.02 1 903 77 77 TRP HZ3 H 6.7420 0.02 1 904 77 77 TRP HH2 H 6.8390 0.02 1 905 77 77 TRP C C 172.94 0.2 1 906 77 77 TRP CA C 55.044 0.2 1 907 77 77 TRP CB C 31.951 0.2 1 908 77 77 TRP CD1 C 127.54 0.2 1 909 77 77 TRP CE3 C 120.54 0.2 1 910 77 77 TRP CZ2 C 115.37 0.2 1 911 77 77 TRP CZ3 C 121.95 0.2 1 912 77 77 TRP CH2 C 124.25 0.2 1 913 77 77 TRP N N 108.74 0.2 1 914 77 77 TRP NE1 N 130.53 0.2 1 915 78 78 GLU H H 8.6270 0.02 1 916 78 78 GLU HA H 3.6710 0.02 1 917 78 78 GLU HB2 H 1.9060 0.02 2 918 78 78 GLU HB3 H 1.6700 0.02 2 919 78 78 GLU HG2 H 2.8230 0.02 2 920 78 78 GLU HG3 H 2.2280 0.02 2 921 78 78 GLU C C 174.50 0.2 1 922 78 78 GLU CA C 55.659 0.2 1 923 78 78 GLU CB C 34.557 0.2 1 924 78 78 GLU CG C 37.656 0.2 1 925 78 78 GLU N N 118.80 0.2 1 926 79 79 TYR H H 7.6260 0.02 1 927 79 79 TYR HA H 4.9950 0.02 1 928 79 79 TYR HB2 H 3.3180 0.02 2 929 79 79 TYR HB3 H 2.8470 0.02 2 930 79 79 TYR HD1 H 6.8970 0.02 3 931 79 79 TYR HD2 H 6.8970 0.02 3 932 79 79 TYR HE1 H 6.9140 0.02 3 933 79 79 TYR HE2 H 6.9140 0.02 3 934 79 79 TYR C C 175.89 0.2 1 935 79 79 TYR CA C 60.120 0.2 1 936 79 79 TYR CB C 39.789 0.2 1 937 79 79 TYR CD1 C 132.55 0.2 3 938 79 79 TYR CD2 C 132.55 0.2 3 939 79 79 TYR CE1 C 117.49 0.2 3 940 79 79 TYR CE2 C 117.49 0.2 3 941 79 79 TYR N N 119.16 0.2 1 942 80 80 CYS H H 9.4060 0.02 1 943 80 80 CYS HA H 4.7200 0.02 1 944 80 80 CYS HB2 H 2.9830 0.02 2 945 80 80 CYS HB3 H 3.1480 0.02 2 946 80 80 CYS C C 172.42 0.2 1 947 80 80 CYS CA C 54.618 0.2 1 948 80 80 CYS CB C 46.736 0.2 1 949 80 80 CYS N N 118.56 0.2 1 950 81 81 ASP H H 9.7070 0.02 1 951 81 81 ASP HA H 4.7810 0.02 1 952 81 81 ASP HB2 H 2.7720 0.02 2 953 81 81 ASP HB3 H 2.2310 0.02 2 954 81 81 ASP C C 173.58 0.2 1 955 81 81 ASP CA C 52.855 0.2 1 956 81 81 ASP CB C 40.733 0.2 1 957 81 81 ASP N N 124.64 0.2 1 958 82 82 ILE H H 7.8330 0.02 1 959 82 82 ILE HA H 4.3200 0.02 1 960 82 82 ILE HB H 1.8460 0.02 1 961 82 82 ILE HG12 H 0.72000 0.02 2 962 82 82 ILE HG13 H 1.1230 0.02 2 963 82 82 ILE HG2 H 0.41000 0.02 1 964 82 82 ILE HD1 H 0.37000 0.02 1 965 82 82 ILE C C 173.92 0.2 1 966 82 82 ILE CA C 56.118 0.2 1 967 82 82 ILE CB C 38.166 0.2 1 968 82 82 ILE CG1 C 26.520 0.2 1 969 82 82 ILE CG2 C 16.791 0.2 1 970 82 82 ILE CD1 C 11.479 0.2 1 971 82 82 ILE N N 125.23 0.2 1 972 83 83 PRO HA H 4.3370 0.02 1 973 83 83 PRO HB2 H 2.2600 0.02 2 974 83 83 PRO HB3 H 2.2340 0.02 2 975 83 83 PRO HG2 H 2.1200 0.02 2 976 83 83 PRO HG3 H 1.9960 0.02 2 977 83 83 PRO HD2 H 3.5220 0.02 2 978 83 83 PRO HD3 H 3.7660 0.02 2 979 83 83 PRO C C 175.17 0.2 1 980 83 83 PRO CA C 62.844 0.2 1 981 83 83 PRO CB C 32.450 0.2 1 982 83 83 PRO CG C 27.708 0.2 1 983 83 83 PRO CD C 51.281 0.2 1 984 84 84 ARG H H 8.6260 0.02 1 985 84 84 ARG HA H 4.6580 0.02 1 986 84 84 ARG HB2 H 1.7960 0.02 2 987 84 84 ARG HB3 H 1.7960 0.02 2 988 84 84 ARG HG2 H 1.4220 0.02 2 989 84 84 ARG HG3 H 1.8320 0.02 2 990 84 84 ARG HD2 H 3.2920 0.02 2 991 84 84 ARG HD3 H 3.2580 0.02 2 992 84 84 ARG HE H 7.0190 0.02 1 993 84 84 ARG C C 175.14 0.2 1 994 84 84 ARG CA C 55.617 0.2 1 995 84 84 ARG CB C 30.482 0.2 1 996 84 84 ARG CG C 28.042 0.2 1 997 84 84 ARG CD C 43.213 0.2 1 998 84 84 ARG N N 122.04 0.2 1 999 84 84 ARG NE N 84.271 0.2 1 1000 85 85 CYS H H 8.8060 0.02 1 1001 85 85 CYS HA H 4.4790 0.02 1 1002 85 85 CYS HB2 H 3.1760 0.02 2 1003 85 85 CYS HB3 H 1.8840 0.02 2 1004 85 85 CYS C C 174.91 0.2 1 1005 85 85 CYS CA C 54.177 0.2 1 1006 85 85 CYS CB C 39.574 0.2 1 1007 85 85 CYS N N 123.98 0.2 1 1008 86 86 ALA H H 8.7020 0.02 1 1009 86 86 ALA HA H 4.2550 0.02 1 1010 86 86 ALA HB H 1.4030 0.02 1 1011 86 86 ALA C C 176.24 0.2 1 1012 86 86 ALA CA C 53.067 0.2 1 1013 86 86 ALA CB C 19.034 0.2 1 1014 86 86 ALA N N 126.33 0.2 1 1015 87 87 ALA H H 7.8920 0.02 1 1016 87 87 ALA HA H 4.2040 0.02 1 1017 87 87 ALA HB H 1.3590 0.02 1 1018 87 87 ALA C C 182.42 0.2 1 1019 87 87 ALA CA C 53.659 0.2 1 1020 87 87 ALA CB C 20.365 0.2 1 1021 87 87 ALA N N 128.49 0.2 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCACB' '3D HNCA' '3D HNCO' '2D 1H-1H TOCSY' '3D NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 1 102 2 SER HB2 H 3.7880 0.02 2 2 102 2 SER HB3 H 3.7880 0.02 2 3 102 2 SER C C 174.76 0.2 1 4 102 2 SER CA C 58.400 0.2 1 5 102 2 SER CB C 63.849 0.2 1 6 103 3 VAL H H 8.3030 0.02 1 7 103 3 VAL HA H 4.0550 0.02 1 8 103 3 VAL HB H 2.0170 0.02 1 9 103 3 VAL HG1 H 0.85000 0.02 2 10 103 3 VAL HG2 H 0.85000 0.02 2 11 103 3 VAL C C 176.42 0.2 1 12 103 3 VAL CA C 62.766 0.2 1 13 103 3 VAL CB C 32.598 0.2 1 14 103 3 VAL CG1 C 20.690 0.2 2 15 103 3 VAL CG2 C 20.690 0.2 2 16 103 3 VAL N N 122.53 0.2 1 17 104 4 GLU H H 8.4750 0.02 1 18 104 4 GLU HA H 4.1900 0.02 1 19 104 4 GLU HB2 H 1.9520 0.02 2 20 104 4 GLU HB3 H 1.9520 0.02 2 21 104 4 GLU C C 176.57 0.2 1 22 104 4 GLU CA C 57.030 0.2 1 23 104 4 GLU CB C 30.220 0.2 1 24 104 4 GLU CG C 36.310 0.2 1 25 104 4 GLU N N 125.34 0.2 1 26 105 5 LYS H H 8.2900 0.02 1 27 105 5 LYS HA H 4.1950 0.02 1 28 105 5 LYS HB2 H 1.7040 0.02 2 29 105 5 LYS HB3 H 1.7040 0.02 2 30 105 5 LYS HD2 H 1.7040 0.02 2 31 105 5 LYS HD3 H 1.7040 0.02 2 32 105 5 LYS C C 176.72 0.2 1 33 105 5 LYS CA C 56.433 0.2 1 34 105 5 LYS CB C 32.815 0.2 1 35 105 5 LYS CG C 24.880 0.2 1 36 105 5 LYS N N 123.41 0.2 1 37 106 6 LEU H H 8.3090 0.02 1 38 106 6 LEU HA H 4.2660 0.02 1 39 106 6 LEU C C 178.50 0.2 1 40 106 6 LEU CA C 56.104 0.2 1 41 106 6 LEU CB C 42.550 0.2 1 42 106 6 LEU CG C 26.980 0.2 1 43 106 6 LEU CD1 C 23.800 0.2 2 44 106 6 LEU CD2 C 25.050 0.2 2 45 106 6 LEU N N 123.87 0.2 1 46 107 7 THR H H 8.0040 0.02 1 47 107 7 THR HA H 4.0590 0.02 1 48 107 7 THR C C 175.60 0.2 1 49 107 7 THR CA C 62.450 0.2 1 50 107 7 THR CB C 70.230 0.2 1 51 107 7 THR CG2 C 22.010 0.2 1 52 107 7 THR N N 114.50 0.2 1 53 108 8 ALA H H 8.6030 0.02 1 54 108 8 ALA HA H 4.3260 0.02 1 55 108 8 ALA HB H 1.6070 0.02 1 56 108 8 ALA C C 179.28 0.2 1 57 108 8 ALA CA C 55.570 0.2 1 58 108 8 ALA CB C 18.709 0.2 1 59 108 8 ALA N N 125.40 0.2 1 60 109 9 ASP H H 8.2450 0.02 1 61 109 9 ASP HA H 4.3670 0.02 1 62 109 9 ASP HB2 H 2.5610 0.02 2 63 109 9 ASP HB3 H 2.5610 0.02 2 64 109 9 ASP C C 178.85 0.2 1 65 109 9 ASP CA C 57.593 0.2 1 66 109 9 ASP CB C 40.761 0.2 1 67 109 9 ASP N N 116.12 0.2 1 68 110 10 ALA H H 7.8430 0.02 1 69 110 10 ALA HA H 4.1260 0.02 1 70 110 10 ALA HB H 1.4770 0.02 1 71 110 10 ALA C C 180.86 0.2 1 72 110 10 ALA CA C 54.977 0.2 1 73 110 10 ALA CB C 18.654 0.2 1 74 110 10 ALA N N 123.48 0.2 1 75 111 11 GLU H H 8.3530 0.02 1 76 111 11 GLU HA H 4.1810 0.02 1 77 111 11 GLU HB2 H 2.0550 0.02 2 78 111 11 GLU HB3 H 2.0570 0.02 2 79 111 11 GLU HG2 H 2.2570 0.02 2 80 111 11 GLU HG3 H 2.2570 0.02 2 81 111 11 GLU C C 179.08 0.2 1 82 111 11 GLU CA C 59.219 0.2 1 83 111 11 GLU CB C 29.389 0.2 1 84 111 11 GLU CG C 36.233 0.2 1 85 111 11 GLU N N 122.69 0.2 1 86 112 12 LEU H H 8.3140 0.02 1 87 112 12 LEU HA H 3.7040 0.02 1 88 112 12 LEU HB2 H 1.9040 0.02 2 89 112 12 LEU HB3 H 1.9040 0.02 2 90 112 12 LEU HG H 1.9040 0.02 1 91 112 12 LEU HD1 H 0.73100 0.02 2 92 112 12 LEU HD2 H 0.73100 0.02 2 93 112 12 LEU C C 178.18 0.2 1 94 112 12 LEU CA C 58.482 0.2 1 95 112 12 LEU CB C 41.460 0.2 1 96 112 12 LEU CG C 25.650 0.2 1 97 112 12 LEU CD1 C 22.910 0.2 1 98 112 12 LEU CD2 C 22.910 0.2 1 99 112 12 LEU N N 120.49 0.2 1 100 113 13 GLN H H 7.6660 0.02 1 101 113 13 GLN HA H 3.9240 0.02 1 102 113 13 GLN HB2 H 2.0490 0.02 2 103 113 13 GLN HB3 H 2.0490 0.02 2 104 113 13 GLN HG2 H 2.3140 0.02 2 105 113 13 GLN HG3 H 2.3140 0.02 2 106 113 13 GLN C C 177.88 0.2 1 107 113 13 GLN CA C 58.744 0.2 1 108 113 13 GLN CB C 28.485 0.2 1 109 113 13 GLN CG C 33.874 0.2 1 110 113 13 GLN N N 117.82 0.2 1 111 114 14 ARG H H 7.6950 0.02 1 112 114 14 ARG HA H 3.9500 0.02 1 113 114 14 ARG HB2 H 2.0590 0.02 2 114 114 14 ARG HB3 H 2.0590 0.02 2 115 114 14 ARG HG2 H 1.7520 0.02 2 116 114 14 ARG HG3 H 1.7520 0.02 2 117 114 14 ARG C C 179.55 0.2 1 118 114 14 ARG CA C 59.735 0.2 1 119 114 14 ARG CB C 29.836 0.2 1 120 114 14 ARG N N 121.81 0.2 1 121 115 15 LEU H H 8.4200 0.02 1 122 115 15 LEU HA H 4.1990 0.02 1 123 115 15 LEU HB2 H 1.6610 0.02 2 124 115 15 LEU HB3 H 1.6610 0.02 2 125 115 15 LEU HG H 1.6610 0.02 1 126 115 15 LEU HD1 H 0.79600 0.02 2 127 115 15 LEU HD2 H 0.79600 0.02 2 128 115 15 LEU C C 180.56 0.2 1 129 115 15 LEU CA C 58.126 0.2 1 130 115 15 LEU CB C 41.776 0.2 1 131 115 15 LEU CG C 25.780 0.2 1 132 115 15 LEU CD1 C 25.390 0.2 2 133 115 15 LEU CD2 C 23.150 0.2 2 134 115 15 LEU N N 121.41 0.2 1 135 116 16 LYS H H 8.3540 0.02 1 136 116 16 LYS HA H 4.2170 0.02 1 137 116 16 LYS C C 178.03 0.2 1 138 116 16 LYS CA C 60.218 0.2 1 139 116 16 LYS CB C 30.200 0.2 1 140 116 16 LYS N N 123.80 0.2 1 141 117 17 ASN H H 8.0840 0.02 1 142 117 17 ASN HA H 4.1690 0.02 1 143 117 17 ASN HB2 H 2.8130 0.02 2 144 117 17 ASN HB3 H 2.8130 0.02 2 145 117 17 ASN C C 178.32 0.2 1 146 117 17 ASN CA C 56.249 0.2 1 147 117 17 ASN CB C 37.726 0.2 1 148 117 17 ASN N N 118.25 0.2 1 149 118 18 GLU H H 8.0530 0.02 1 150 118 18 GLU HA H 4.0540 0.02 1 151 118 18 GLU HB2 H 2.1350 0.02 2 152 118 18 GLU HB3 H 2.1350 0.02 2 153 118 18 GLU HG2 H 2.4140 0.02 2 154 118 18 GLU HG3 H 2.4140 0.02 2 155 118 18 GLU C C 178.81 0.2 1 156 118 18 GLU CA C 59.597 0.2 1 157 118 18 GLU CB C 30.161 0.2 1 158 118 18 GLU CG C 36.761 0.2 1 159 118 18 GLU N N 120.54 0.2 1 160 119 19 ARG H H 7.8630 0.02 1 161 119 19 ARG HA H 4.2190 0.02 1 162 119 19 ARG C C 180.50 0.2 1 163 119 19 ARG CA C 59.647 0.2 1 164 119 19 ARG CB C 30.532 0.2 1 165 119 19 ARG N N 120.49 0.2 1 166 120 20 HIS H H 8.4160 0.02 1 167 120 20 HIS HA H 4.4430 0.02 1 168 120 20 HIS HB2 H 3.1740 0.02 2 169 120 20 HIS HB3 H 3.1740 0.02 2 170 120 20 HIS C C 177.89 0.2 1 171 120 20 HIS CA C 59.354 0.2 1 172 120 20 HIS CB C 30.412 0.2 1 173 120 20 HIS N N 119.97 0.2 1 174 121 21 GLU H H 8.4930 0.02 1 175 121 21 GLU HA H 4.1920 0.02 1 176 121 21 GLU HB2 H 2.2040 0.02 2 177 121 21 GLU HB3 H 2.2040 0.02 2 178 121 21 GLU HG2 H 2.2800 0.02 2 179 121 21 GLU HG3 H 2.2800 0.02 2 180 121 21 GLU C C 179.08 0.2 1 181 121 21 GLU CA C 58.541 0.2 1 182 121 21 GLU CB C 29.563 0.2 1 183 121 21 GLU CG C 36.233 0.2 1 184 121 21 GLU N N 123.35 0.2 1 185 122 22 GLU H H 8.3220 0.02 1 186 122 22 GLU HA H 4.0600 0.02 1 187 122 22 GLU HB2 H 1.9510 0.02 2 188 122 22 GLU HB3 H 1.9510 0.02 2 189 122 22 GLU HG2 H 2.2590 0.02 2 190 122 22 GLU HG3 H 2.2590 0.02 2 191 122 22 GLU C C 179.00 0.2 1 192 122 22 GLU CA C 59.314 0.2 1 193 122 22 GLU CB C 29.281 0.2 1 194 122 22 GLU CG C 36.330 0.2 1 195 122 22 GLU N N 120.47 0.2 1 196 123 23 ALA H H 8.0320 0.02 1 197 123 23 ALA HA H 4.2200 0.02 1 198 123 23 ALA HB H 1.4910 0.02 1 199 123 23 ALA C C 180.34 0.2 1 200 123 23 ALA CA C 54.665 0.2 1 201 123 23 ALA CB C 18.590 0.2 1 202 123 23 ALA N N 122.71 0.2 1 203 124 24 GLU H H 7.9550 0.02 1 204 124 24 GLU HA H 4.2070 0.02 1 205 124 24 GLU HB2 H 2.1150 0.02 2 206 124 24 GLU HB3 H 2.1150 0.02 2 207 124 24 GLU HG2 H 2.1410 0.02 2 208 124 24 GLU HG3 H 2.1410 0.02 2 209 124 24 GLU C C 178.27 0.2 1 210 124 24 GLU CA C 58.394 0.2 1 211 124 24 GLU CB C 29.266 0.2 1 212 124 24 GLU N N 121.02 0.2 1 213 125 25 LEU H H 7.9600 0.02 1 214 125 25 LEU HA H 4.1680 0.02 1 215 125 25 LEU HB2 H 1.6030 0.02 2 216 125 25 LEU HB3 H 1.6030 0.02 2 217 125 25 LEU HG H 1.6610 0.02 1 218 125 25 LEU HD1 H 0.83700 0.02 2 219 125 25 LEU HD2 H 0.83700 0.02 2 220 125 25 LEU C C 179.91 0.2 1 221 125 25 LEU CA C 58.440 0.2 1 222 125 25 LEU CB C 41.710 0.2 1 223 125 25 LEU CG C 27.150 0.2 1 224 125 25 LEU CD1 C 25.590 0.2 2 225 125 25 LEU CD2 C 23.590 0.2 2 226 125 25 LEU N N 120.78 0.2 1 227 126 26 GLU H H 8.0510 0.02 1 228 126 26 GLU HA H 4.1680 0.02 1 229 126 26 GLU HB2 H 2.0770 0.02 2 230 126 26 GLU HB3 H 2.0770 0.02 2 231 126 26 GLU HG2 H 2.2600 0.02 2 232 126 26 GLU HG3 H 2.2600 0.02 2 233 126 26 GLU C C 178.95 0.2 1 234 126 26 GLU CA C 57.000 0.2 1 235 126 26 GLU CB C 29.680 0.2 1 236 126 26 GLU CG C 36.350 0.2 1 237 126 26 GLU N N 119.70 0.2 1 238 127 27 ARG H H 7.9700 0.02 1 239 127 27 ARG HA H 4.0710 0.02 1 240 127 27 ARG HB2 H 1.8540 0.02 1 241 127 27 ARG HB3 H 1.8540 0.02 1 242 127 27 ARG HG2 H 1.9400 0.02 1 243 127 27 ARG HG3 H 1.9400 0.02 1 244 127 27 ARG HD3 H 2.5910 0.02 2 245 127 27 ARG C C 178.79 0.2 1 246 127 27 ARG CA C 57.600 0.2 1 247 127 27 ARG CB C 30.110 0.2 1 248 127 27 ARG CD C 41.142 0.2 1 249 127 27 ARG N N 122.43 0.2 1 250 128 28 LEU H H 8.2040 0.02 1 251 128 28 LEU HA H 4.0930 0.02 1 252 128 28 LEU HB2 H 1.7840 0.02 2 253 128 28 LEU HB3 H 1.7800 0.02 2 254 128 28 LEU HG H 1.4940 0.02 1 255 128 28 LEU HD1 H 0.81100 0.02 2 256 128 28 LEU HD2 H 0.81100 0.02 2 257 128 28 LEU C C 179.91 0.2 1 258 128 28 LEU CA C 57.634 0.2 1 259 128 28 LEU CB C 41.950 0.2 1 260 128 28 LEU CG C 27.190 0.2 1 261 128 28 LEU CD1 C 23.230 0.2 1 262 128 28 LEU CD2 C 25.140 0.2 1 263 128 28 LEU N N 120.89 0.2 1 264 129 29 LYS H H 8.0130 0.02 1 265 129 29 LYS HA H 4.0880 0.02 1 266 129 29 LYS HB2 H 1.8580 0.02 2 267 129 29 LYS HB3 H 1.8580 0.02 2 268 129 29 LYS HG2 H 1.5590 0.02 2 269 129 29 LYS HG3 H 1.5590 0.02 2 270 129 29 LYS C C 178.89 0.2 1 271 129 29 LYS CA C 59.028 0.2 1 272 129 29 LYS CB C 32.566 0.2 1 273 129 29 LYS CG C 25.130 0.2 1 274 129 29 LYS CD C 29.744 0.2 1 275 129 29 LYS N N 120.84 0.2 1 276 130 30 SER H H 8.0870 0.02 1 277 130 30 SER HA H 4.1750 0.02 1 278 130 30 SER HB2 H 3.8750 0.02 2 279 130 30 SER HB3 H 3.8750 0.02 2 280 130 30 SER C C 176.24 0.2 1 281 130 30 SER CA C 60.645 0.2 1 282 130 30 SER CB C 63.382 0.2 1 283 130 30 SER N N 116.70 0.2 1 284 131 31 GLU H H 8.2650 0.02 1 285 131 31 GLU HA H 4.1560 0.02 1 286 131 31 GLU HB2 H 1.9810 0.02 2 287 131 31 GLU HB3 H 1.9810 0.02 2 288 131 31 GLU HG2 H 2.2420 0.02 2 289 131 31 GLU HG3 H 2.2420 0.02 2 290 131 31 GLU C C 178.02 0.2 1 291 131 31 GLU CA C 58.288 0.2 1 292 131 31 GLU CB C 29.850 0.2 1 293 131 31 GLU CG C 36.606 0.2 1 294 131 31 GLU N N 122.93 0.2 1 295 132 32 ALA H H 7.9390 0.02 1 296 132 32 ALA HA H 4.1640 0.02 1 297 132 32 ALA HB H 1.3690 0.02 1 298 132 32 ALA C C 178.79 0.2 1 299 132 32 ALA CA C 53.880 0.2 1 300 132 32 ALA CB C 18.616 0.2 1 301 132 32 ALA N N 123.58 0.2 1 302 133 33 ALA H H 7.9440 0.02 1 303 133 33 ALA HA H 4.1820 0.02 1 304 133 33 ALA HB H 1.3880 0.02 1 305 133 33 ALA C C 179.21 0.2 1 306 133 33 ALA CA C 58.890 0.2 1 307 133 33 ALA CB C 18.591 0.2 1 308 133 33 ALA N N 122.18 0.2 1 309 134 34 ASP H H 8.0750 0.02 1 310 134 34 ASP HA H 4.4830 0.02 1 311 134 34 ASP HB2 H 2.6410 0.02 2 312 134 34 ASP HB3 H 2.6410 0.02 2 313 134 34 ASP C C 177.41 0.2 1 314 134 34 ASP CA C 55.800 0.2 1 315 134 34 ASP CB C 41.113 0.2 1 316 134 34 ASP N N 119.66 0.2 1 317 135 35 HIS H H 8.1470 0.02 1 318 135 35 HIS HA H 4.3140 0.02 1 319 135 35 HIS HB2 H 3.2220 0.02 2 320 135 35 HIS HB3 H 3.2220 0.02 2 321 135 35 HIS C C 176.44 0.2 1 322 135 35 HIS CA C 58.299 0.2 1 323 135 35 HIS CB C 29.444 0.2 1 324 135 35 HIS N N 119.92 0.2 1 325 136 36 ASP H H 8.3800 0.02 1 326 136 36 ASP HA H 4.3830 0.02 1 327 136 36 ASP HB2 H 2.6350 0.02 2 328 136 36 ASP HB3 H 2.6350 0.02 2 329 136 36 ASP C C 177.92 0.2 1 330 136 36 ASP CA C 56.159 0.2 1 331 136 36 ASP CB C 40.584 0.2 1 332 136 36 ASP N N 120.84 0.2 1 333 137 37 LYS H H 8.0560 0.02 1 334 137 37 LYS HA H 4.1910 0.02 1 335 137 37 LYS CA C 56.860 0.2 1 336 137 37 LYS CB C 32.920 0.2 1 337 137 37 LYS CG C 24.660 0.2 1 338 137 37 LYS N N 122.71 0.2 1 339 138 38 LYS H H 8.1140 0.02 1 340 138 38 LYS HA H 4.2330 0.02 1 341 138 38 LYS HB2 H 1.7780 0.02 2 342 138 38 LYS HB3 H 1.7780 0.02 2 343 138 38 LYS HG2 H 1.3070 0.02 2 344 138 38 LYS HG3 H 1.3070 0.02 2 345 138 38 LYS HE2 H 3.0770 0.02 2 346 138 38 LYS HE3 H 3.0770 0.02 2 347 138 38 LYS C C 178.84 0.2 1 348 138 38 LYS CA C 56.310 0.2 1 349 138 38 LYS CB C 32.500 0.2 1 350 138 38 LYS CG C 24.060 0.2 1 351 138 38 LYS CD C 29.040 0.2 1 352 138 38 LYS N N 121.05 0.2 1 353 139 39 GLU H H 8.2270 0.02 1 354 139 39 GLU HA H 4.0740 0.02 1 355 139 39 GLU HB2 H 1.9510 0.02 2 356 139 39 GLU HB3 H 1.9510 0.02 2 357 139 39 GLU HG2 H 2.2030 0.02 2 358 139 39 GLU HG3 H 2.2030 0.02 2 359 139 39 GLU C C 177.80 0.2 1 360 139 39 GLU CA C 57.990 0.2 1 361 139 39 GLU CB C 29.681 0.2 1 362 139 39 GLU CG C 36.131 0.2 1 363 139 39 GLU N N 121.47 0.2 1 364 140 40 ALA H H 8.0450 0.02 1 365 140 40 ALA HA H 4.1900 0.02 1 366 140 40 ALA HB H 1.4230 0.02 1 367 140 40 ALA C C 179.99 0.2 1 368 140 40 ALA CA C 54.278 0.2 1 369 140 40 ALA CB C 18.321 0.2 1 370 140 40 ALA N N 123.61 0.2 1 371 141 41 GLU H H 8.0930 0.02 1 372 141 41 GLU HA H 4.0410 0.02 1 373 141 41 GLU HB2 H 2.0070 0.02 2 374 141 41 GLU HB3 H 2.0070 0.02 2 375 141 41 GLU HG2 H 2.2760 0.02 2 376 141 41 GLU HG3 H 2.2760 0.02 2 377 141 41 GLU C C 177.97 0.2 1 378 141 41 GLU CA C 58.002 0.2 1 379 141 41 GLU CB C 29.855 0.2 1 380 141 41 GLU CG C 36.399 0.2 1 381 141 41 GLU N N 119.85 0.2 1 382 142 42 ARG H H 7.9950 0.02 1 383 142 42 ARG HA H 4.0820 0.02 1 384 142 42 ARG HB2 H 1.8310 0.02 2 385 142 42 ARG HB3 H 1.8310 0.02 2 386 142 42 ARG HG2 H 1.9200 0.02 2 387 142 42 ARG HG3 H 1.9200 0.02 2 388 142 42 ARG C C 178.04 0.2 1 389 142 42 ARG CA C 58.157 0.2 1 390 142 42 ARG CB C 30.213 0.2 1 391 142 42 ARG N N 121.65 0.2 1 392 143 43 LYS H H 8.1660 0.02 1 393 143 43 LYS HA H 4.0360 0.02 1 394 143 43 LYS HB2 H 1.7470 0.02 2 395 143 43 LYS HB3 H 1.7470 0.02 2 396 143 43 LYS HG2 H 1.3600 0.02 2 397 143 43 LYS HG3 H 1.3600 0.02 2 398 143 43 LYS HD2 H 1.3600 0.02 2 399 143 43 LYS HD3 H 1.3600 0.02 2 400 143 43 LYS C C 177.53 0.2 1 401 143 43 LYS CA C 57.932 0.2 1 402 143 43 LYS CB C 32.543 0.2 1 403 143 43 LYS CG C 25.016 0.2 1 404 143 43 LYS CD C 29.073 0.2 1 405 143 43 LYS N N 121.40 0.2 1 406 144 44 ALA H H 7.9190 0.02 1 407 144 44 ALA HA H 4.1660 0.02 1 408 144 44 ALA HB H 1.3680 0.02 1 409 144 44 ALA C C 179.06 0.2 1 410 144 44 ALA CA C 53.648 0.2 1 411 144 44 ALA CB C 18.623 0.2 1 412 144 44 ALA N N 122.82 0.2 1 413 145 45 LEU H H 7.7710 0.02 1 414 145 45 LEU HA H 4.1690 0.02 1 415 145 45 LEU HB2 H 1.6320 0.02 2 416 145 45 LEU HB3 H 1.6320 0.02 2 417 145 45 LEU HG H 1.6020 0.02 1 418 145 45 LEU HD1 H 0.87500 0.02 2 419 145 45 LEU HD2 H 0.87500 0.02 2 420 145 45 LEU C C 178.33 0.2 1 421 145 45 LEU CA C 56.249 0.2 1 422 145 45 LEU CB C 42.262 0.2 1 423 145 45 LEU CG C 26.941 0.2 1 424 145 45 LEU CD1 C 23.698 0.2 2 425 145 45 LEU CD2 C 23.698 0.2 2 426 145 45 LEU N N 120.04 0.2 1 427 146 46 GLU H H 8.0630 0.02 1 428 146 46 GLU HA H 4.0710 0.02 1 429 146 46 GLU HB2 H 2.0030 0.02 2 430 146 46 GLU HB3 H 2.0030 0.02 2 431 146 46 GLU HG2 H 2.2200 0.02 2 432 146 46 GLU HG3 H 2.2200 0.02 2 433 146 46 GLU C C 177.20 0.2 1 434 146 46 GLU CA C 56.430 0.2 1 435 146 46 GLU CB C 30.130 0.2 1 436 146 46 GLU N N 120.68 0.2 1 437 147 47 ASP H H 8.1870 0.02 1 438 147 47 ASP HA H 4.4730 0.02 1 439 147 47 ASP HB2 H 2.5190 0.02 2 440 147 47 ASP HB3 H 2.5190 0.02 2 441 147 47 ASP C C 176.56 0.2 1 442 147 47 ASP CA C 54.830 0.2 1 443 147 47 ASP CB C 41.010 0.2 1 444 147 47 ASP N N 120.86 0.2 1 445 148 48 LYS H H 7.9070 0.02 1 446 148 48 LYS HA H 4.1830 0.02 1 447 148 48 LYS HB2 H 1.7600 0.02 2 448 148 48 LYS HB3 H 1.7600 0.02 2 449 148 48 LYS HG2 H 1.4100 0.02 2 450 148 48 LYS HG3 H 1.4100 0.02 2 451 148 48 LYS HD2 H 1.3800 0.02 2 452 148 48 LYS HD3 H 1.3800 0.02 2 453 148 48 LYS C C 176.81 0.2 1 454 148 48 LYS CA C 56.590 0.2 1 455 148 48 LYS CB C 32.708 0.2 1 456 148 48 LYS CG C 24.555 0.2 1 457 148 48 LYS CE C 40.877 0.2 1 458 148 48 LYS N N 121.17 0.2 1 459 149 49 LEU H H 8.0820 0.02 1 460 149 49 LEU HA H 4.2250 0.02 1 461 149 49 LEU HB2 H 1.5580 0.02 2 462 149 49 LEU HB3 H 1.5580 0.02 2 463 149 49 LEU HG H 1.5580 0.02 1 464 149 49 LEU HD1 H 0.80400 0.02 2 465 149 49 LEU HD2 H 0.80400 0.02 2 466 149 49 LEU C C 177.12 0.2 1 467 149 49 LEU CA C 55.274 0.2 1 468 149 49 LEU CB C 42.131 0.2 1 469 149 49 LEU CG C 27.051 0.2 1 470 149 49 LEU CD1 C 24.830 0.2 2 471 149 49 LEU CD2 C 23.400 0.2 2 472 149 49 LEU N N 122.91 0.2 1 473 150 50 ALA H H 7.9570 0.02 1 474 150 50 ALA HA H 4.1800 0.02 1 475 150 50 ALA HB H 1.2260 0.02 1 476 150 50 ALA C C 177.00 0.2 1 477 150 50 ALA CA C 52.364 0.2 1 478 150 50 ALA CB C 19.495 0.2 1 479 150 50 ALA N N 124.43 0.2 1 480 151 51 ASP H H 8.0460 0.02 1 481 151 51 ASP HA H 4.4560 0.02 1 482 151 51 ASP HB2 H 2.4810 0.02 2 483 151 51 ASP HB3 H 2.4810 0.02 2 484 151 51 ASP C C 174.78 0.2 1 485 151 51 ASP CA C 54.337 0.2 1 486 151 51 ASP CB C 41.160 0.2 1 487 151 51 ASP N N 120.28 0.2 1 488 152 52 TYR H H 7.4510 0.02 1 489 152 52 TYR HA H 4.2700 0.02 1 490 152 52 TYR HB2 H 2.9070 0.02 2 491 152 52 TYR HB3 H 2.9070 0.02 2 492 152 52 TYR C C 179.30 0.2 1 493 152 52 TYR CA C 59.050 0.02 1 494 152 52 TYR CB C 39.380 0.02 1 495 152 52 TYR N N 125.05 0.2 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-15N HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H HN 2 N N stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 30606 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># PEAKLIST_VERSION 1.1 >># PEAKLIST_DIMENSION 2 >># 2019-04-21T18:10:25 yyuan1 >># DU=G:/TopSpin, USER=yyuan1@ESC302642, NAME=K2-DL-VEK50RH2-pf1, EXPNO=2, PROCNO=1 >># Manually picked peaks >> >> # F2# F1# F2[ppm] F1[ppm] Intensity Annotation >> >> 0 578.0 426.0 8.4879 122.0585 55236.71 >> 1 503.0 213.0 9.1097 129.5466 61952.77 >> 2 588.0 602.0 8.4050 115.8712 69857.94 >> 3 467.0 526.0 9.4082 118.5430 82561.87 >> 4 599.0 460.0 8.3138 120.8632 87188.63 >> 5 644.0 378.0 7.9407 123.7460 90728.76 >> 6 468.0 541.0 9.3999 118.0156 101067.30 >> 7 681.0 805.0 7.6340 108.7346 102730.92 >> 8 596.0 340.0 8.3387 125.0819 108262.46 >> 9 454.0 363.0 9.5160 124.2733 112293.71 >> 10 560.0 326.0 8.6372 125.5740 116091.29 >> 11 538.0 391.0 8.8196 123.2889 122906.42 >> 12 483.0 458.0 9.2756 120.9335 123989.31 >> 13 593.0 783.0 8.3636 109.5081 131798.80 >> 14 550.0 450.0 8.7201 121.2148 132014.10 >> 15 474.0 557.0 9.3502 117.4532 137526.16 >> 16 498.0 508.0 9.1512 119.1758 148927.70 >> 17 515.0 433.0 9.0102 121.8124 153935.38 >> 18 769.0 937.0 6.9043 104.0941 163470.54 >> 19 672.0 387.0 7.7086 123.4296 164675.28 >> 20 582.0 687.0 8.4548 112.8830 165368.18 >> 21 671.0 743.0 7.7169 110.9143 177243.83 >> 22 801.0 937.0 6.6390 104.0941 178567.09 >> 23 862.0 764.0 6.1333 110.1760 179169.20 >> 24 631.0 944.0 8.0485 103.8481 179426.03 >> 25 540.0 370.0 8.8030 124.0272 181587.38 >> 26 663.0 765.0 7.7832 110.1409 205564.02 >> 27 689.0 377.0 7.5676 123.7811 208393.36 >> 28 636.0 702.0 8.0070 112.3556 208530.59 >> 29 732.0 743.0 7.2111 110.9143 220499.51 >> 30 379.0 217.0 10.1378 129.4060 221498.59 >> 31 696.0 805.0 7.5096 108.7346 223041.11 >> 32 569.0 635.0 8.5625 114.7110 229678.14 >> 33 501.0 879.0 9.1263 106.1331 237433.20 >> 34 500.0 739.0 9.1346 111.0549 255692.60 >> 35 156.0 101.0 11.9867 133.4840 258629.58 >> 36 636.0 474.0 8.0070 120.3710 269659.61 >> 37 433.0 268.0 9.6901 127.6130 281708.70 >> 38 272.0 428.0 11.0250 121.9882 290201.24 >> 39 682.0 509.0 7.6257 119.1406 313327.79 >> 40 540.0 407.0 8.8030 122.7264 315403.92 >> 41 541.0 435.0 8.7947 121.7421 331991.34 >> 42 623.0 586.0 8.1148 116.4337 336858.05 >> 43 561.0 519.0 8.6289 118.7891 337054.64 >> 44 225.0 162.0 11.4146 131.3395 342970.55 >> 45 620.0 748.0 8.1397 110.7385 348789.70 >> 46 735.0 465.0 7.1862 120.6874 365839.59 >> 47 665.0 668.0 7.7666 113.5509 366826.84 >> 48 554.0 193.0 8.6869 130.2497 369100.38 >> 49 509.0 788.0 9.0600 109.3323 377715.93 >> 50 868.0 586.0 6.0835 116.4337 379525.30 >> 51 522.0 654.0 8.9522 114.0431 384893.68 >> 52 468.0 195.0 9.3999 130.1794 395237.55 >> 53 430.0 435.0 9.7150 121.7421 399426.24 >> 54 593.0 383.0 8.3636 123.5702 428877.46 >> 55 689.0 410.0 7.5676 122.6210 438818.52 >> 56 743.0 516.0 7.1199 118.8945 441033.62 >> 57 638.0 832.0 7.9905 107.7854 444494.44 >> 58 431.0 353.0 9.7067 124.6248 451065.97 >> 59 552.0 243.0 8.7035 128.4919 463361.90 >> 60 527.0 523.0 8.9108 118.6484 464302.31 >> 61 682.0 447.0 7.6257 121.3202 471136.36 >> 62 687.0 622.0 7.5842 115.1681 481867.49 >> 63 673.0 689.0 7.7003 112.8127 485948.47 >> 64 657.0 336.0 7.8329 125.2225 487502.85 >> 65 507.0 308.0 9.0766 126.2068 493115.20 >> 66 555.0 253.0 8.6786 128.1404 494429.16 >> 67 631.0 644.0 8.0485 114.3946 496233.44 >> 68 675.0 697.0 7.6837 112.5314 538947.45 >> 69 452.0 382.0 9.5326 123.6053 554202.98 >> 70 756.0 615.0 7.0121 115.4141 564633.05 >> 71 553.0 414.0 8.6952 122.4804 597812.86 >> 72 540.0 675.0 8.8030 113.3048 613625.20 >> 73 657.0 666.0 7.8329 113.6212 613848.62 >> 74 779.0 666.0 6.8214 113.6212 615012.87 >> 75 552.0 304.0 8.7035 126.3474 717353.24 >> 76 753.0 697.0 7.0370 112.5314 730237.52 >> 77 591.0 401.0 8.3801 122.9374 823439.88 >> 78 761.0 619.0 6.9707 115.2735 867448.02 >> 79 615.0 551.0 8.1812 117.6641 873077.47 >> 80 674.0 675.0 7.6920 113.3048 900993.95 >> 81 640.0 620.0 7.9739 115.2384 920033.14 >> 82 768.0 675.0 6.9126 113.3048 1107369.01 >> 83 588.0 410.0 8.4050 122.6210 1291178.23 >> 84 598.0 437.0 8.3221 121.6718 1517819.12 >> 85 582.0 332.0 8.4548 125.3631 1831996.57 >> 86 650.0 241.0 7.8910 128.5622 2143985.11 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 HN . . 17 ppm . . . 4.7 . . 30606 1 >> 2 . . N 15 N . . 36 ppm . . . 119 . . 30606 1 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_2 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-15N HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H HN 2 N N stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_2 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_2 >> _Spectral_peak_list.Entry_ID 30606 >> _Spectral_peak_list.ID 2 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 Data Height >> >> ?-? 113.924 8.039 34920712 >> ?-? 115.623 8.304 27666924 >> ?-? 116.253 8.135 33233580 >> ?-? 117.277 7.732 17256388 >> ?-? 118.051 8.132 14974887 >> ?-? 118.773 8.441 12896284 >> ?-? 118.936 8.245 41156504 >> ?-? 119.003 8.120 50346200 >> ?-? 119.166 8.099 24203004 >> ?-? 119.376 8.129 59755844 >> ?-? 119.548 7.834 66482276 >> ?-? 119.692 7.916 14023821 >> ?-? 119.709 8.085 130912456 >> ?-? 119.989 8.383 14227513 >> ?-? 120.061 8.372 19955324 >> ?-? 120.102 8.111 78636904 >> ?-? 120.302 8.224 21194344 >> ?-? 120.319 8.065 28932884 >> ?-? 120.425 7.978 30885612 >> ?-? 120.429 8.469 50299324 >> ?-? 120.440 8.129 15298139 >> ?-? 120.573 8.238 96354472 >> ?-? 120.652 8.167 52375276 >> ?-? 120.852 7.973 92920312 >> ?-? 120.897 8.245 51643076 >> ?-? 120.946 8.483 11900823 >> ?-? 121.015 8.203 62290992 >> ?-? 121.150 8.036 61747156 >> ?-? 121.300 7.740 16097806 >> ?-? 121.622 7.991 48335040 >> ?-? 121.846 8.018 26032690 >> ?-? 121.966 8.342 88493504 >> ?-? 122.188 8.073 22450256 >> ?-? 122.209 8.410 19378780 >> ?-? 122.288 8.118 55224584 >> ?-? 122.397 8.317 34151956 >> ?-? 122.442 7.975 70328040 >> ?-? 122.492 8.135 113545288 >> ?-? 122.792 8.561 16927372 >> ?-? 122.925 7.902 22715656 >> ?-? 122.991 8.345 75536920 >> ?-? 123.044 8.087 64647488 >> ?-? 123.107 8.002 43987892 >> ?-? 123.277 8.409 13212019 >> ?-? 123.464 8.346 57713920 >> ?-? 123.880 8.014 146415376 >> ?-? 124.496 7.492 136169936 >> ?-? 124.882 8.514 108230080 >> ?-? 124.954 8.649 23983948 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 HN . . 17 ppm . . . 4.7 . . 30606 2 >> 2 . . N 15 N . . 28 ppm . . . 119 . . 30606 2 >> >> stop_ >> >>save_ >> ; save_