data_30605 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF THE COMPLEX OF MUTANT VEK50[RH1/AA] AND PLASMINOGEN KRINGLE 2 ; _BMRB_accession_number 30605 _BMRB_flat_file_name bmr30605.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" 773 "13C chemical shifts" 569 "15N chemical shifts" 146 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 6020.606 _Mol_thiol_state 'not present' _Details . _Residue_count 52 _Mol_residue_sequence ; GSVEKLTADAELQRLKNEAA EEAELERLKSERHDHDKKEA 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 ALA 20 ALA 21 GLU 22 GLU 23 ALA 24 GLU 25 LEU 26 GLU 27 ARG 28 LEU 29 LYS 30 SER 31 GLU 32 ARG 33 HIS 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 . plasmid PPIC9K $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[RH1/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 mM [U-99% 13C; U-99% 15N] VEK50[RH1/AA], 1 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 mM 'natural abundance' $entity_2 1 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 'chemical shift assignment' 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_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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 direct . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 nitrogen ppm 0 internal direct . . . 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 HNCO' '3D HNCACB' '3D HNCA' 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 7.9380 0.02 1 2 2 2 VAL HA H 4.0330 0.02 1 3 2 2 VAL HB H 1.8710 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 33.130 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 123.76 0.2 1 12 3 3 GLU H H 8.4590 0.02 1 13 3 3 GLU HA H 4.1330 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 36.170 0.2 1 22 3 3 GLU N N 125.39 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 3.0690 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 57.740 0.2 1 34 4 4 PHE CB C 39.563 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 121.68 0.2 1 41 5 5 SER H H 8.1770 0.02 1 42 5 5 SER HA H 4.3250 0.02 1 43 5 5 SER HB2 H 3.7440 0.02 2 44 5 5 SER HB3 H 3.7440 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 117.68 0.2 1 49 6 6 GLU H H 8.3760 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 122.92 0.2 1 60 7 7 GLU H H 8.4090 0.02 1 61 7 7 GLU HA H 4.7020 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 55.580 0.2 1 68 7 7 GLU CB C 29.160 0.2 1 69 7 7 GLU CG C 35.130 0.2 1 70 7 7 GLU N N 122.61 0.2 1 71 8 8 CYS H H 7.9400 0.02 1 72 8 8 CYS HA H 4.9560 0.02 1 73 8 8 CYS HB2 H 3.0550 0.02 2 74 8 8 CYS HB3 H 2.8620 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 42.930 0.2 1 78 8 8 CYS N N 115.42 0.2 1 79 9 9 MET H H 9.3480 0.02 1 80 9 9 MET HA H 5.0330 0.02 1 81 9 9 MET HB2 H 1.9290 0.02 2 82 9 9 MET HB3 H 1.5060 0.02 2 83 9 9 MET HG2 H 2.2670 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 53.440 0.2 1 87 9 9 MET CB C 31.100 0.2 1 88 9 9 MET CG C 36.080 0.2 1 89 9 9 MET N N 117.46 0.2 1 90 10 10 HIS H H 9.5560 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 124.31 0.2 1 104 11 11 GLY H H 8.9240 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 114.31 0.2 1 110 12 12 SER H H 8.0100 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 63.130 0.2 1 117 12 12 SER N N 121.79 0.2 1 118 13 13 GLY H H 9.0100 0.02 1 119 13 13 GLY HA2 H 4.0130 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 9.9100 0.02 1 125 14 14 GLU HA H 4.3180 0.02 1 126 14 14 GLU HB2 H 2.0502 0.02 2 127 14 14 GLU HB3 H 2.0500 0.02 2 128 14 14 GLU HG2 H 2.3670 0.02 2 129 14 14 GLU HG3 H 2.3670 0.02 2 130 14 14 GLU C C 177.04 0.2 1 131 14 14 GLU CA C 60.120 0.2 1 132 14 14 GLU CB C 28.960 0.2 1 133 14 14 GLU CG C 36.740 0.2 1 134 14 14 GLU N N 124.16 0.2 1 135 15 15 ASN H H 8.4580 0.02 1 136 15 15 ASN HA H 5.0260 0.02 1 137 15 15 ASN HB2 H 2.9590 0.02 2 138 15 15 ASN HB3 H 2.7270 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 51.760 0.2 1 143 15 15 ASN CB C 38.360 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 4.4200 0.02 1 148 16 16 TYR HB2 H 3.0810 0.02 2 149 16 16 TYR HB3 H 3.0810 0.02 2 150 16 16 TYR HD1 H 7.6300 0.02 3 151 16 16 TYR HD2 H 7.6300 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 60.010 0.2 1 157 16 16 TYR CB C 38.580 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 4.0660 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 44.650 0.2 1 176 18 18 GLY N N 104.44 0.2 1 177 19 19 LYS H H 9.2500 0.02 1 178 19 19 LYS HA H 3.2250 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 55.270 0.2 1 189 19 19 LYS CB C 32.550 0.2 1 190 19 19 LYS CG C 25.010 0.2 1 191 19 19 LYS CD C 29.520 0.2 1 192 19 19 LYS CE C 42.114 0.2 1 193 19 19 LYS N N 117.44 0.2 1 194 20 20 ILE H H 7.5660 0.02 1 195 20 20 ILE HA H 3.9580 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 63.990 0.2 1 203 20 20 ILE CB C 36.360 0.2 1 204 20 20 ILE CG1 C 29.490 0.2 1 205 20 20 ILE CG2 C 17.900 0.2 1 206 20 20 ILE CD1 C 13.280 0.2 1 207 20 20 ILE N N 122.78 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 4.4520 0.02 2 211 21 21 SER HB3 H 3.4610 0.02 2 212 21 21 SER C C 172.71 0.2 1 213 21 21 SER CA C 57.060 0.2 1 214 21 21 SER CB C 65.160 0.2 1 215 21 21 SER N N 122.76 0.2 1 216 22 22 LYS H H 7.1420 0.02 1 217 22 22 LYS HA H 5.5110 0.02 1 218 22 22 LYS HB2 H 1.5660 0.02 2 219 22 22 LYS HB3 H 1.5660 0.02 2 220 22 22 LYS HG2 H 1.4010 0.02 2 221 22 22 LYS HG3 H 1.4010 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 53.430 0.2 1 228 22 22 LYS CB C 37.110 0.2 1 229 22 22 LYS CG C 24.250 0.2 1 230 22 22 LYS CD C 29.720 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 4.9800 0.02 1 235 23 23 THR HB H 4.5270 0.02 1 236 23 23 THR HG1 H 6.0510 0.02 1 237 23 23 THR HG2 H 1.1750 0.02 1 238 23 23 THR C C 177.97 0.2 1 239 23 23 THR CA C 60.640 0.2 1 240 23 23 THR CB C 70.710 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 4.1420 0.02 1 245 24 24 MET HB2 H 2.1440 0.02 2 246 24 24 MET HB3 H 1.7360 0.02 2 247 24 24 MET HG2 H 2.3810 0.02 2 248 24 24 MET HG3 H 2.6700 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 118.12 0.2 1 254 25 25 SER H H 7.7550 0.02 1 255 25 25 SER HA H 4.5750 0.02 1 256 25 25 SER HB2 H 4.0530 0.02 2 257 25 25 SER HB3 H 3.8630 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 58.700 0.2 1 261 25 25 SER CB C 62.670 0.2 1 262 25 25 SER N N 113.50 0.2 1 263 26 26 GLY H H 8.1410 0.02 1 264 26 26 GLY HA2 H 4.2600 0.02 2 265 26 26 GLY HA3 H 3.4900 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 4.2930 0.02 1 271 27 27 LEU HB2 H 1.9390 0.02 2 272 27 27 LEU HB3 H 1.2280 0.02 2 273 27 27 LEU HG H 1.5420 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 42.180 0.2 1 279 27 27 LEU CG C 25.928 0.2 1 280 27 27 LEU CD1 C 25.930 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 4.4810 0.02 1 285 28 28 GLU HB2 H 1.9720 0.02 2 286 28 28 GLU HB3 H 1.9720 0.02 2 287 28 28 GLU HG2 H 2.3660 0.02 2 288 28 28 GLU HG3 H 2.3660 0.02 2 289 28 28 GLU C C 177.16 0.2 1 290 28 28 GLU CA C 56.310 0.2 1 291 28 28 GLU CB C 30.018 0.2 1 292 28 28 GLU CG C 35.640 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 4.7640 0.02 1 296 29 29 CYS HB2 H 3.2200 0.02 2 297 29 29 CYS HB3 H 2.6290 0.02 2 298 29 29 CYS C C 177.04 0.2 1 299 29 29 CYS CA C 55.140 0.2 1 300 29 29 CYS CB C 37.590 0.2 1 301 29 29 CYS N N 125.54 0.2 1 302 30 30 GLN H H 9.6890 0.02 1 303 30 30 GLN HA H 3.8110 0.02 1 304 30 30 GLN HB2 H 1.1470 0.02 2 305 30 30 GLN HB3 H 1.7580 0.02 2 306 30 30 GLN HG2 H 2.4340 0.02 2 307 30 30 GLN HG3 H 2.1870 0.02 2 308 30 30 GLN HE21 H 7.7560 0.02 2 309 30 30 GLN HE22 H 6.1250 0.02 2 310 30 30 GLN C C 175.31 0.2 1 311 30 30 GLN CA C 55.260 0.2 1 312 30 30 GLN CB C 29.660 0.2 1 313 30 30 GLN CG C 33.140 0.2 1 314 30 30 GLN N N 127.63 0.2 1 315 30 30 GLN NE2 N 110.10 0.2 1 316 31 31 ALA H H 8.7020 0.02 1 317 31 31 ALA HA H 4.0110 0.02 1 318 31 31 ALA HB H 1.2860 0.02 1 319 31 31 ALA C C 178.72 0.2 1 320 31 31 ALA CA C 52.370 0.2 1 321 31 31 ALA CB C 18.100 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 8.0820 0.02 1 344 33 33 ASP HA H 4.6030 0.02 1 345 33 33 ASP HB2 H 2.8200 0.02 2 346 33 33 ASP HB3 H 2.7050 0.02 2 347 33 33 ASP C C 175.83 0.2 1 348 33 33 ASP CA C 54.220 0.2 1 349 33 33 ASP CB C 40.650 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 4.1650 0.02 2 354 34 34 SER HB3 H 3.9300 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 65.070 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 4.4130 0.02 1 362 35 35 GLN HB2 H 1.4350 0.02 2 363 35 35 GLN HB3 H 2.6380 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 8.1060 0.02 2 367 35 35 GLN HE22 H 6.0880 0.02 2 368 35 35 GLN C C 173.52 0.2 1 369 35 35 GLN CA C 53.860 0.2 1 370 35 35 GLN CB C 28.600 0.2 1 371 35 35 GLN CG C 32.410 0.2 1 372 35 35 GLN N N 123.55 0.2 1 373 35 35 GLN NE2 N 116.42 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 63.920 0.2 1 392 37 37 PRO CB C 33.550 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 4.8260 0.02 1 397 38 38 HIS HB2 H 2.9610 0.02 2 398 38 38 HIS HB3 H 2.6840 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 4.4820 0.02 1 409 39 39 ALA HB H 1.4020 0.02 1 410 39 39 ALA C C 178.38 0.2 1 411 39 39 ALA CA C 51.300 0.2 1 412 39 39 ALA CB C 19.070 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 4.7170 0.02 1 416 40 40 HIS HB2 H 2.0340 0.02 2 417 40 40 HIS HB3 H 3.0930 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 55.960 0.2 1 423 40 40 HIS CB C 35.470 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 120.68 0.2 1 427 41 41 GLY H H 9.1290 0.02 1 428 41 41 GLY HA2 H 4.5550 0.02 2 429 41 41 GLY HA3 H 3.6460 0.02 2 430 41 41 GLY C C 176.41 0.2 1 431 41 41 GLY CA C 44.680 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 4.6220 0.02 1 435 42 42 TYR HB2 H 3.1260 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 57.480 0.2 1 443 42 42 TYR CB C 36.240 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 7.1120 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 118.89 0.2 1 463 44 44 PRO HA H 4.1590 0.02 1 464 44 44 PRO HB2 H 2.1290 0.02 2 465 44 44 PRO HB3 H 2.5550 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 66.740 0.2 1 472 44 44 PRO CB C 32.080 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 3.8650 0.02 2 478 45 45 SER HB3 H 3.8650 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 62.190 0.2 1 483 45 45 SER N N 107.79 0.2 1 484 46 46 LYS H H 7.7520 0.02 1 485 46 46 LYS HA H 3.9310 0.02 1 486 46 46 LYS HB2 H 1.4190 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 0.7280 0.02 2 490 46 46 LYS HD2 H 1.1900 0.02 2 491 46 46 LYS HD3 H 1.1900 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 57.230 0.2 1 496 46 46 LYS CB C 33.360 0.2 1 497 46 46 LYS CG C 25.180 0.2 1 498 46 46 LYS CD C 29.510 0.2 1 499 46 46 LYS CE C 43.464 0.2 1 500 46 46 LYS N N 122.04 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 65.210 0.2 1 527 48 48 PRO CB C 31.630 0.2 1 528 48 48 PRO CG C 27.330 0.2 1 529 48 48 PRO CD C 50.690 0.2 1 530 49 49 ASN H H 8.9240 0.02 1 531 49 49 ASN HA H 4.8540 0.02 1 532 49 49 ASN HB2 H 3.0490 0.02 2 533 49 49 ASN HB3 H 2.9610 0.02 2 534 49 49 ASN HD21 H 7.8810 0.02 2 535 49 49 ASN HD22 H 7.1710 0.02 2 536 49 49 ASN C C 175.71 0.2 1 537 49 49 ASN CA C 53.290 0.2 1 538 49 49 ASN CB C 37.830 0.2 1 539 49 49 ASN N N 115.66 0.2 1 540 49 49 ASN ND2 N 114.08 0.2 1 541 50 50 LYS H H 7.6840 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 53.520 0.2 1 553 50 50 LYS CB C 30.920 0.2 1 554 50 50 LYS CG C 24.870 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 116.00 0.2 1 558 51 51 ASN H H 7.8900 0.02 1 559 51 51 ASN HA H 4.2910 0.02 1 560 51 51 ASN HB2 H 3.1110 0.02 2 561 51 51 ASN HB3 H 2.8120 0.02 2 562 51 51 ASN HD21 H 7.8100 0.02 2 563 51 51 ASN HD22 H 6.8510 0.02 2 564 51 51 ASN C C 175.20 0.2 1 565 51 51 ASN CA C 54.000 0.2 1 566 51 51 ASN CB C 36.420 0.2 1 567 51 51 ASN N N 115.08 0.2 1 568 51 51 ASN ND2 N 113.51 0.2 1 569 52 52 LEU H H 8.7960 0.02 1 570 52 52 LEU HA H 3.3990 0.02 1 571 52 52 LEU HB2 H 1.3780 0.02 2 572 52 52 LEU HB3 H 1.6940 0.02 2 573 52 52 LEU HG H 1.0190 0.02 1 574 52 52 LEU HD1 H -0.84600 0.02 2 575 52 52 LEU HD2 H 0.45300 0.02 2 576 52 52 LEU C C 174.67 0.2 1 577 52 52 LEU CA C 53.770 0.2 1 578 52 52 LEU CB C 37.640 0.2 1 579 52 52 LEU CG C 25.620 0.2 1 580 52 52 LEU CD1 C 19.460 0.2 2 581 52 52 LEU CD2 C 25.620 0.2 2 582 52 52 LEU N N 121.76 0.2 1 583 53 53 LYS H H 7.0790 0.02 1 584 53 53 LYS HA H 4.2920 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 1.3100 0.02 2 588 53 53 LYS HG3 H 1.3100 0.02 2 589 53 53 LYS HD2 H 1.7110 0.02 2 590 53 53 LYS HD3 H 1.7110 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 54.730 0.2 1 595 53 53 LYS CB C 36.140 0.2 1 596 53 53 LYS CG C 25.570 0.2 1 597 53 53 LYS CD C 29.450 0.2 1 598 53 53 LYS CE C 42.327 0.2 1 599 53 53 LYS N N 124.10 0.2 1 600 54 54 LYS H H 8.7890 0.02 1 601 54 54 LYS HA H 3.6760 0.02 1 602 54 54 LYS HB2 H 1.1430 0.02 2 603 54 54 LYS HB3 H 1.1430 0.02 2 604 54 54 LYS HG2 H 1.3130 0.02 2 605 54 54 LYS HG3 H 1.3130 0.02 2 606 54 54 LYS HD2 H 1.6150 0.02 2 607 54 54 LYS HD3 H 1.6150 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 117.90 0.2 1 617 55 55 ASN H H 7.5660 0.02 1 618 55 55 ASN HA H 4.6110 0.02 1 619 55 55 ASN HB2 H 1.8730 0.02 2 620 55 55 ASN HB3 H 2.3990 0.02 2 621 55 55 ASN HD21 H 7.7170 0.02 2 622 55 55 ASN HD22 H 7.2230 0.02 2 623 55 55 ASN C C 172.19 0.2 1 624 55 55 ASN CA C 51.060 0.2 1 625 55 55 ASN CB C 37.130 0.2 1 626 55 55 ASN N N 123.79 0.2 1 627 55 55 ASN ND2 N 110.91 0.2 1 628 56 56 TYR H H 7.5880 0.02 1 629 56 56 TYR HA H 4.8490 0.02 1 630 56 56 TYR HB2 H 3.2940 0.02 2 631 56 56 TYR HB3 H 2.7840 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 54.370 0.2 1 638 56 56 TYR CB C 38.480 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 9.1490 0.02 1 645 57 57 CYS HA H 4.3980 0.02 1 646 57 57 CYS HB2 H 3.3920 0.02 2 647 57 57 CYS HB3 H 2.3950 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 48.360 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 3.6580 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 59.470 0.2 1 663 58 58 ARG CB C 29.840 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 6.9010 0.02 2 673 59 59 ASN HD22 H 6.6610 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 103.87 0.2 1 679 60 60 PRO HA H 4.6940 0.02 1 680 60 60 PRO HB2 H 1.6610 0.02 2 681 60 60 PRO HB3 H 1.7250 0.02 2 682 60 60 PRO HG2 H 1.9300 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 63.480 0.2 1 688 60 60 PRO CB C 32.420 0.2 1 689 60 60 PRO CG C 26.896 0.2 1 690 60 60 PRO CD C 51.580 0.2 1 691 61 61 ASP H H 8.9070 0.02 1 692 61 61 ASP HA H 4.5260 0.02 1 693 61 61 ASP HB2 H 3.1620 0.02 2 694 61 61 ASP HB3 H 2.2950 0.02 2 695 61 61 ASP C C 174.85 0.2 1 696 61 61 ASP CA C 51.580 0.2 1 697 61 61 ASP CB C 42.180 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 3.7950 0.02 1 701 62 62 ARG HB2 H 1.8750 0.02 2 702 62 62 ARG HB3 H 1.9260 0.02 2 703 62 62 ARG HG2 H 1.5110 0.02 2 704 62 62 ARG HG3 H 1.5110 0.02 2 705 62 62 ARG HD2 H 3.1530 0.02 2 706 62 62 ARG HD3 H 3.1530 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 57.720 0.2 1 710 62 62 ARG CB C 27.540 0.2 1 711 62 62 ARG CG C 27.540 0.2 1 712 62 62 ARG CD C 43.480 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 3.2610 0.02 2 718 63 63 ASP HB3 H 2.8690 0.02 2 719 63 63 ASP C C 177.33 0.2 1 720 63 63 ASP CA C 52.040 0.2 1 721 63 63 ASP CB C 42.760 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 3.9580 0.02 1 725 64 64 LEU HB2 H 1.3720 0.02 2 726 64 64 LEU HB3 H 1.4160 0.02 2 727 64 64 LEU HG H 1.7630 0.02 1 728 64 64 LEU HD1 H 0.95400 0.02 2 729 64 64 LEU HD2 H 0.86700 0.02 2 730 64 64 LEU C C 176.47 0.2 1 731 64 64 LEU CA C 57.720 0.2 1 732 64 64 LEU CB C 43.480 0.2 1 733 64 64 LEU CG C 27.540 0.2 1 734 64 64 LEU CD1 C 25.238 0.2 2 735 64 64 LEU CD2 C 22.580 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 4.2390 0.02 1 754 66 66 PRO HB2 H 1.4650 0.02 2 755 66 66 PRO HB3 H 1.7360 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 63.580 0.2 1 762 66 66 PRO CB C 32.480 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 5.3940 0.02 1 767 67 67 TRP HB2 H 3.3230 0.02 2 768 67 67 TRP HB3 H 3.330 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 55.860 0.2 1 777 67 67 TRP CB C 33.970 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 4.2410 0.02 1 787 68 68 CYS HB2 H 3.3370 0.02 2 788 68 68 CYS HB3 H 2.8800 0.02 2 789 68 68 CYS C C 175.08 0.2 1 790 68 68 CYS CA C 55.860 0.2 1 791 68 68 CYS CB C 42.100 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 5.3820 0.02 1 795 69 69 PHE HB2 H 2.9490 0.02 2 796 69 69 PHE HB3 H 2.3480 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 59.300 0.2 1 804 69 69 PHE CB C 38.150 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 4.2720 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 61.200 0.2 1 818 70 70 THR CB C 70.240 0.2 1 819 70 70 THR CG2 C 21.570 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 1.1330 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 69.140 0.2 1 829 71 71 THR CG2 C 21.380 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 3.9650 0.02 1 840 73 73 PRO HB2 H 2.2670 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 64.350 0.2 1 848 73 73 PRO CB C 32.380 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 4.7870 0.02 1 853 74 74 ASN HB2 H 2.8660 0.02 2 854 74 74 ASN HB3 H 2.7160 0.02 2 855 74 74 ASN HD21 H 7.9910 0.02 2 856 74 74 ASN HD22 H 6.9930 0.02 2 857 74 74 ASN C C 174.44 0.2 1 858 74 74 ASN CA C 53.300 0.2 1 859 74 74 ASN CB C 39.240 0.2 1 860 74 74 ASN N N 114.06 0.2 1 861 74 74 ASN ND2 N 115.31 0.2 1 862 75 75 LYS H H 7.9700 0.02 1 863 75 75 LYS HA H 4.5600 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 53.990 0.2 1 874 75 75 LYS CB C 32.170 0.2 1 875 75 75 LYS CG C 24.030 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 123.17 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 1.5330 0.02 2 884 76 76 ARG HG3 H 1.5330 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 60.010 0.2 1 890 76 76 ARG CB C 29.970 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 5.3190 0.02 1 897 77 77 TRP HB2 H 2.8860 0.02 2 898 77 77 TRP HB3 H 2.4290 0.02 2 899 77 77 TRP HD1 H 6.9560 0.02 1 900 77 77 TRP HE1 H 9.3970 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 57.970 0.2 1 907 77 77 TRP CB C 31.890 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 130.18 0.2 1 915 78 78 GLU H H 8.6270 0.02 1 916 78 78 GLU HA H 3.4790 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 55.690 0.2 1 923 78 78 GLU CB C 34.320 0.2 1 924 78 78 GLU CG C 37.620 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 60.030 0.2 1 936 79 79 TYR CB C 39.780 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 46.500 0.2 1 949 80 80 CYS N N 118.56 0.2 1 950 81 81 ASP H H 9.6990 0.02 1 951 81 81 ASP HA H 4.7540 0.02 1 952 81 81 ASP HB2 H 2.7520 0.02 2 953 81 81 ASP HB3 H 2.2160 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 40.790 0.2 1 957 81 81 ASP N N 124.63 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 4.3080 0.02 1 973 83 83 PRO HB2 H 2.2640 0.02 2 974 83 83 PRO HB3 H 2.2640 0.02 2 975 83 83 PRO HG2 H 2.0150 0.02 2 976 83 83 PRO HG3 H 1.7870 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 4.6360 0.02 1 986 84 84 ARG HB2 H 1.7740 0.02 2 987 84 84 ARG HB3 H 1.7740 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 3.2460 0.02 2 991 84 84 ARG HD3 H 3.2460 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 55.720 0.2 1 995 84 84 ARG CB C 30.500 0.2 1 996 84 84 ARG CG C 28.150 0.2 1 997 84 84 ARG CD C 43.260 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 4.4520 0.02 1 1002 85 85 CYS HB2 H 3.1410 0.02 2 1003 85 85 CYS HB3 H 1.8370 0.02 2 1004 85 85 CYS C C 174.91 0.2 1 1005 85 85 CYS CA C 54.170 0.2 1 1006 85 85 CYS CB C 39.500 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 4.2430 0.02 1 1010 86 86 ALA HB H 1.3870 0.02 1 1011 86 86 ALA C C 176.24 0.2 1 1012 86 86 ALA CA C 52.940 0.2 1 1013 86 86 ALA CB C 19.090 0.2 1 1014 86 86 ALA N N 126.44 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 HNCO' '3D HNCACB' '3D HNCA' 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 1 101 1 GLY C C 181.01 0.2 1 2 102 2 SER H H 8.1590 0.02 1 3 102 2 SER HB2 H 3.7930 0.02 2 4 102 2 SER HB3 H 3.7930 0.02 2 5 102 2 SER C C 176.30 0.2 1 6 102 2 SER CA C 58.417 0.2 1 7 102 2 SER CB C 63.989 0.2 1 8 102 2 SER N N 119.99 0.2 1 9 103 3 VAL H H 8.2920 0.02 1 10 103 3 VAL HA H 4.0490 0.02 1 11 103 3 VAL HB H 2.0140 0.02 1 12 103 3 VAL HG1 H 0.86400 0.02 2 13 103 3 VAL HG2 H 0.86400 0.02 2 14 103 3 VAL C C 177.93 0.2 1 15 103 3 VAL CA C 62.807 0.2 1 16 103 3 VAL CB C 32.624 0.2 1 17 103 3 VAL CG1 C 21.200 0.2 2 18 103 3 VAL CG2 C 21.200 0.2 2 19 103 3 VAL N N 122.46 0.2 1 20 104 4 GLU H H 8.4690 0.02 1 21 104 4 GLU HA H 4.1150 0.02 1 22 104 4 GLU HB2 H 1.8850 0.02 2 23 104 4 GLU HB3 H 1.8850 0.02 2 24 104 4 GLU HG2 H 2.1910 0.02 2 25 104 4 GLU HG3 H 2.1910 0.02 2 26 104 4 GLU C C 178.09 0.2 1 27 104 4 GLU CA C 56.729 0.2 1 28 104 4 GLU CB C 30.178 0.2 1 29 104 4 GLU CG C 36.330 0.2 1 30 104 4 GLU N N 125.22 0.2 1 31 105 5 LYS H H 8.2500 0.02 1 32 105 5 LYS HA H 4.1820 0.02 1 33 105 5 LYS HB2 H 1.6920 0.02 2 34 105 5 LYS HB3 H 1.6920 0.02 2 35 105 5 LYS HG2 H 1.3460 0.02 2 36 105 5 LYS HG3 H 1.3460 0.02 2 37 105 5 LYS HD2 H 1.3400 0.02 2 38 105 5 LYS HD3 H 1.3400 0.02 2 39 105 5 LYS C C 178.08 0.2 1 40 105 5 LYS CA C 56.664 0.2 1 41 105 5 LYS CB C 32.931 0.2 1 42 105 5 LYS CG C 24.762 0.2 1 43 105 5 LYS N N 123.29 0.2 1 44 106 6 LEU H H 8.2810 0.02 1 45 106 6 LEU HA H 4.3300 0.02 1 46 106 6 LEU HB2 H 1.5600 0.02 2 47 106 6 LEU HB3 H 1.5600 0.02 2 48 106 6 LEU HG H 1.5600 0.02 1 49 106 6 LEU HD1 H 0.86100 0.02 2 50 106 6 LEU HD2 H 0.86100 0.02 2 51 106 6 LEU C C 179.69 0.2 1 52 106 6 LEU CA C 55.552 0.2 1 53 106 6 LEU CB C 42.356 0.2 1 54 106 6 LEU CG C 27.018 0.2 1 55 106 6 LEU CD1 C 23.180 0.2 2 56 106 6 LEU CD2 C 21.940 0.2 2 57 106 6 LEU N N 123.84 0.2 1 58 107 7 THR H H 8.0030 0.02 1 59 107 7 THR HA H 4.2500 0.02 1 60 107 7 THR HB H 4.2500 0.02 1 61 107 7 THR HG2 H 1.1760 0.02 1 62 107 7 THR C C 176.41 0.2 1 63 107 7 THR CA C 62.369 0.2 1 64 107 7 THR CB C 70.009 0.2 1 65 107 7 THR N N 115.19 0.2 1 66 108 8 ALA H H 8.3820 0.02 1 67 108 8 ALA HA H 4.1600 0.02 1 68 108 8 ALA HB H 1.3650 0.02 1 69 108 8 ALA C C 180.51 0.2 1 70 108 8 ALA CA C 53.959 0.2 1 71 108 8 ALA CB C 18.756 0.2 1 72 108 8 ALA N N 126.26 0.2 1 73 109 9 ASP H H 8.3540 0.02 1 74 109 9 ASP HA H 4.3920 0.02 1 75 109 9 ASP HB2 H 2.5930 0.02 2 76 109 9 ASP HB3 H 2.5930 0.02 2 77 109 9 ASP C C 179.23 0.2 1 78 109 9 ASP CA C 56.185 0.2 1 79 109 9 ASP CB C 40.898 0.2 1 80 109 9 ASP N N 119.60 0.2 1 81 110 10 ALA H H 8.0960 0.02 1 82 110 10 ALA HA H 4.0780 0.02 1 83 110 10 ALA HB H 1.4060 0.02 1 84 110 10 ALA C C 180.90 0.2 1 85 110 10 ALA CA C 54.717 0.2 1 86 110 10 ALA CB C 18.713 0.2 1 87 110 10 ALA N N 124.39 0.2 1 88 111 11 GLU H H 8.1330 0.02 1 89 111 11 GLU HA H 4.1870 0.02 1 90 111 11 GLU HB2 H 1.9900 0.02 2 91 111 11 GLU HB3 H 1.9900 0.02 2 92 111 11 GLU HG2 H 2.1890 0.02 2 93 111 11 GLU HG3 H 2.1890 0.02 2 94 111 11 GLU C C 179.54 0.2 1 95 111 11 GLU CA C 58.362 0.2 1 96 111 11 GLU CB C 29.422 0.2 1 97 111 11 GLU CG C 35.810 0.2 1 98 111 11 GLU N N 120.70 0.2 1 99 112 12 LEU H H 7.8660 0.02 1 100 112 12 LEU HA H 4.0850 0.02 1 101 112 12 LEU HB2 H 1.6910 0.02 2 102 112 12 LEU HB3 H 1.6910 0.02 2 103 112 12 LEU HG H 1.6910 0.02 1 104 112 12 LEU HD1 H 0.83400 0.02 2 105 112 12 LEU C C 181.03 0.2 1 106 112 12 LEU CA C 57.622 0.2 1 107 112 12 LEU CB C 41.668 0.2 1 108 112 12 LEU CG C 26.830 0.2 1 109 112 12 LEU CD1 C 23.850 0.2 1 110 112 12 LEU CD2 C 23.850 0.2 1 111 112 12 LEU N N 120.85 0.2 1 112 113 13 GLN H H 7.9770 0.02 1 113 113 13 GLN HA H 3.9580 0.02 1 114 113 13 GLN HB2 H 2.0410 0.02 2 115 113 13 GLN HB3 H 2.0410 0.02 2 116 113 13 GLN HG2 H 2.3040 0.02 2 117 113 13 GLN HG3 H 2.3040 0.02 2 118 113 13 GLN C C 179.03 0.2 1 119 113 13 GLN CA C 58.087 0.2 1 120 113 13 GLN CB C 28.473 0.2 1 121 113 13 GLN N N 118.85 0.2 1 122 114 14 ARG H H 7.9370 0.02 1 123 114 14 ARG HA H 4.2420 0.02 1 124 114 14 ARG C C 180.00 0.2 1 125 114 14 ARG CA C 59.210 0.2 1 126 114 14 ARG CB C 30.080 0.2 1 127 114 14 ARG N N 121.57 0.2 1 128 115 15 LEU H H 7.7240 0.02 1 129 115 15 LEU C C 181.40 0.2 1 130 115 15 LEU CA C 57.440 0.2 1 131 115 15 LEU CB C 41.900 0.2 1 132 115 15 LEU N N 119.73 0.2 1 133 116 16 LYS H H 7.9270 0.02 1 134 116 16 LYS HA H 4.1810 0.02 1 135 116 16 LYS HB2 H 1.8510 0.02 2 136 116 16 LYS HB3 H 1.8510 0.02 2 137 116 16 LYS HG2 H 1.3030 0.02 2 138 116 16 LYS HG3 H 1.3030 0.02 2 139 116 16 LYS HD2 H 1.3000 0.02 2 140 116 16 LYS HD3 H 1.3000 0.02 2 141 116 16 LYS C C 180.44 0.2 1 142 116 16 LYS CA C 59.041 0.2 1 143 116 16 LYS CB C 32.545 0.2 1 144 116 16 LYS N N 122.40 0.2 1 145 117 17 ASN H H 8.3850 0.02 1 146 117 17 ASN HA H 4.5040 0.02 1 147 117 17 ASN HB2 H 2.9200 0.02 2 148 117 17 ASN HB3 H 2.9200 0.02 2 149 117 17 ASN C C 179.18 0.2 1 150 117 17 ASN CA C 55.319 0.2 1 151 117 17 ASN CB C 38.067 0.2 1 152 117 17 ASN N N 120.61 0.2 1 153 118 18 GLU H H 8.5890 0.02 1 154 118 18 GLU HA H 4.0150 0.02 1 155 118 18 GLU HB2 H 1.9460 0.02 2 156 118 18 GLU HB3 H 1.9460 0.02 2 157 118 18 GLU C C 179.72 0.2 1 158 118 18 GLU CA C 59.360 0.2 1 159 118 18 GLU CB C 29.700 0.2 1 160 118 18 GLU N N 122.75 0.2 1 161 119 19 ALA H H 7.9930 0.02 1 162 119 19 ALA HA H 4.1550 0.02 1 163 119 19 ALA HB H 1.4750 0.02 1 164 119 19 ALA C C 182.08 0.2 1 165 119 19 ALA CA C 54.871 0.2 1 166 119 19 ALA CB C 18.104 0.2 1 167 119 19 ALA N N 123.02 0.2 1 168 120 20 ALA H H 8.0360 0.02 1 169 120 20 ALA HA H 4.1890 0.02 1 170 120 20 ALA HB H 1.3150 0.02 1 171 120 20 ALA C C 182.15 0.2 1 172 120 20 ALA CA C 52.643 0.2 1 173 120 20 ALA CB C 19.301 0.2 1 174 120 20 ALA N N 122.75 0.2 1 175 121 21 GLU H H 7.9850 0.02 1 176 121 21 GLU HB2 H 2.0000 0.02 2 177 121 21 GLU HB3 H 2.0000 0.02 2 178 121 21 GLU HG2 H 2.2870 0.02 2 179 121 21 GLU HG3 H 2.2870 0.02 2 180 121 21 GLU C C 179.76 0.2 1 181 121 21 GLU CA C 59.953 0.2 1 182 121 21 GLU CB C 30.128 0.2 1 183 121 21 GLU N N 121.72 0.2 1 184 122 22 GLU H H 8.2670 0.02 1 185 122 22 GLU HA H 4.0870 0.02 1 186 122 22 GLU HB2 H 2.1440 0.02 2 187 122 22 GLU HB3 H 2.1440 0.02 2 188 122 22 GLU C C 180.90 0.2 1 189 122 22 GLU CA C 57.340 0.2 1 190 122 22 GLU CB C 30.130 0.2 1 191 122 22 GLU N N 121.30 0.2 1 192 123 23 ALA H H 8.0350 0.02 1 193 123 23 ALA HA H 4.0880 0.02 1 194 123 23 ALA HB H 1.4220 0.02 1 195 123 23 ALA C C 180.04 0.2 1 196 123 23 ALA CA C 54.657 0.2 1 197 123 23 ALA CB C 18.242 0.2 1 198 123 23 ALA N N 123.45 0.2 1 199 124 24 GLU H H 8.2380 0.02 1 200 124 24 GLU HA H 4.0040 0.02 1 201 124 24 GLU HG2 H 2.2830 0.02 2 202 124 24 GLU HG3 H 2.2830 0.02 2 203 124 24 GLU C C 177.82 0.2 1 204 124 24 GLU CA C 58.580 0.2 1 205 124 24 GLU CB C 29.690 0.2 1 206 124 24 GLU CG C 36.300 0.2 1 207 124 24 GLU N N 120.47 0.2 1 208 125 25 LEU H H 7.9510 0.02 1 209 125 25 LEU HA H 4.3300 0.02 1 210 125 25 LEU HB2 H 1.5600 0.02 2 211 125 25 LEU HB3 H 1.5600 0.02 2 212 125 25 LEU HD1 H 0.86100 0.02 2 213 125 25 LEU HD2 H 0.86100 0.02 2 214 125 25 LEU CA C 57.000 0.2 1 215 125 25 LEU CB C 42.356 0.2 1 216 125 25 LEU CG C 27.018 0.2 1 217 125 25 LEU CD1 C 23.180 0.2 2 218 125 25 LEU CD2 C 21.940 0.2 2 219 125 25 LEU N N 121.24 0.2 1 220 126 26 GLU H H 8.0200 0.02 1 221 126 26 GLU HA H 3.9370 0.02 1 222 126 26 GLU HB2 H 2.0460 0.02 2 223 126 26 GLU HB3 H 2.0460 0.02 2 224 126 26 GLU HG2 H 2.2440 0.02 2 225 126 26 GLU HG3 H 2.2440 0.02 2 226 126 26 GLU C C 180.81 0.2 1 227 126 26 GLU CA C 59.698 0.2 1 228 126 26 GLU CB C 29.426 0.2 1 229 126 26 GLU CG C 36.067 0.2 1 230 126 26 GLU N N 119.49 0.2 1 231 127 27 ARG H H 7.8080 0.02 1 232 127 27 ARG HA H 4.2450 0.02 1 233 127 27 ARG HB2 H 1.9730 0.02 2 234 127 27 ARG HB3 H 1.9730 0.02 2 235 127 27 ARG HG2 H 1.3130 0.02 2 236 127 27 ARG HG3 H 1.3130 0.02 2 237 127 27 ARG C C 181.20 0.2 1 238 127 27 ARG CA C 56.220 0.2 1 239 127 27 ARG CB C 32.920 0.2 1 240 127 27 ARG N N 121.61 0.2 1 241 128 28 LEU H H 8.5270 0.02 1 242 128 28 LEU HA H 4.0850 0.02 1 243 128 28 LEU HB2 H 1.6910 0.02 2 244 128 28 LEU HB3 H 1.6910 0.02 2 245 128 28 LEU HG H 1.6910 0.02 1 246 128 28 LEU HD1 H 0.83400 0.02 2 247 128 28 LEU C C 182.15 0.2 1 248 128 28 LEU CA C 58.193 0.2 1 249 128 28 LEU CB C 41.844 0.2 1 250 128 28 LEU CG C 26.830 0.2 1 251 128 28 LEU CD1 C 23.850 0.2 1 252 128 28 LEU CD2 C 23.850 0.2 1 253 128 28 LEU N N 122.36 0.2 1 254 129 29 LYS H H 8.4870 0.02 1 255 129 29 LYS C C 179.86 0.2 1 256 129 29 LYS CA C 60.245 0.2 1 257 129 29 LYS CB C 30.400 0.2 1 258 129 29 LYS CE C 42.338 0.2 1 259 129 29 LYS N N 124.00 0.2 1 260 130 30 SER H H 8.0340 0.02 1 261 130 30 SER HA H 4.0860 0.02 1 262 130 30 SER HB2 H 4.0860 0.02 2 263 130 30 SER HB3 H 4.0860 0.02 2 264 130 30 SER C C 177.70 0.2 1 265 130 30 SER CA C 58.759 0.2 1 266 130 30 SER CB C 63.958 0.2 1 267 130 30 SER N N 115.26 0.2 1 268 131 31 GLU H H 8.1980 0.02 1 269 131 31 GLU HA H 4.0560 0.02 1 270 131 31 GLU HB2 H 1.9700 0.02 2 271 131 31 GLU HB3 H 1.9700 0.02 2 272 131 31 GLU C C 180.14 0.2 1 273 131 31 GLU CA C 57.852 0.2 1 274 131 31 GLU CB C 30.000 0.2 1 275 131 31 GLU N N 121.26 0.2 1 276 132 32 ARG H H 8.1940 0.02 1 277 132 32 ARG C C 181.18 0.2 1 278 132 32 ARG CA C 59.580 0.2 1 279 132 32 ARG CB C 32.320 0.2 1 280 132 32 ARG CG C 30.164 0.2 1 281 132 32 ARG N N 120.97 0.2 1 282 133 33 HIS H H 7.7450 0.02 1 283 133 33 HIS HA H 4.4100 0.02 1 284 133 33 HIS HB2 H 3.1400 0.02 2 285 133 33 HIS HB3 H 3.1400 0.02 2 286 133 33 HIS C C 181.21 0.2 1 287 133 33 HIS CA C 59.670 0.2 1 288 133 33 HIS CB C 29.860 0.2 1 289 133 33 HIS N N 122.60 0.2 1 290 134 34 ASP H H 8.0840 0.02 1 291 134 34 ASP HA H 4.4710 0.02 1 292 134 34 ASP HB2 H 2.5580 0.02 2 293 134 34 ASP HB3 H 2.5580 0.02 2 294 134 34 ASP C C 179.53 0.2 1 295 134 34 ASP CA C 58.190 0.2 1 296 134 34 ASP CB C 41.820 0.2 1 297 134 34 ASP N N 119.65 0.2 1 298 135 35 HIS H H 8.6780 0.02 1 299 135 35 HIS HA H 4.2090 0.02 1 300 135 35 HIS HB2 H 2.6910 0.02 2 301 135 35 HIS HB3 H 2.6910 0.02 2 302 135 35 HIS C C 178.68 0.2 1 303 135 35 HIS CA C 58.100 0.2 1 304 135 35 HIS CB C 30.520 0.2 1 305 135 35 HIS N N 123.09 0.2 1 306 136 36 ASP H H 7.7240 0.02 1 307 136 36 ASP C C 180.80 0.2 1 308 136 36 ASP CA C 57.210 0.2 1 309 136 36 ASP CB C 40.680 0.2 1 310 136 36 ASP N N 119.73 0.2 1 311 137 37 LYS H H 7.9660 0.02 1 312 137 37 LYS HA H 4.1770 0.02 1 313 137 37 LYS HB2 H 1.7700 0.02 2 314 137 37 LYS HB3 H 1.7700 0.02 2 315 137 37 LYS HG2 H 1.3600 0.02 2 316 137 37 LYS HG3 H 1.3600 0.02 2 317 137 37 LYS HD2 H 1.4000 0.02 2 318 137 37 LYS HD3 H 1.4000 0.02 2 319 137 37 LYS C C 178.37 0.2 1 320 137 37 LYS CA C 56.633 0.2 1 321 137 37 LYS CB C 32.725 0.2 1 322 137 37 LYS CG C 24.596 0.2 1 323 137 37 LYS CD C 29.363 0.2 1 324 137 37 LYS N N 122.19 0.2 1 325 138 38 LYS H H 8.0610 0.02 1 326 138 38 LYS HA H 4.1880 0.02 1 327 138 38 LYS HB3 H 1.5470 0.02 2 328 138 38 LYS HG2 H 1.5400 0.02 2 329 138 38 LYS HG3 H 1.5400 0.02 2 330 138 38 LYS HD2 H 1.5470 0.02 2 331 138 38 LYS HD3 H 1.5470 0.02 2 332 138 38 LYS C C 179.04 0.2 1 333 138 38 LYS CA C 56.106 0.2 1 334 138 38 LYS CB C 32.963 0.2 1 335 138 38 LYS CG C 26.970 0.2 1 336 138 38 LYS CD C 26.970 0.2 1 337 138 38 LYS CE C 42.200 0.2 1 338 138 38 LYS N N 122.81 0.2 1 339 139 39 GLU H H 8.6120 0.02 1 340 139 39 GLU HA H 4.0310 0.02 1 341 139 39 GLU C C 179.70 0.2 1 342 139 39 GLU CA C 57.618 0.2 1 343 139 39 GLU CB C 30.117 0.2 1 344 139 39 GLU N N 121.12 0.2 1 345 140 40 ALA H H 8.0340 0.02 1 346 140 40 ALA HA H 4.1900 0.02 1 347 140 40 ALA HB H 1.3170 0.02 1 348 140 40 ALA C C 180.04 0.2 1 349 140 40 ALA CA C 53.013 0.2 1 350 140 40 ALA CB C 19.143 0.2 1 351 140 40 ALA N N 123.48 0.2 1 352 141 41 GLU H H 8.2380 0.02 1 353 141 41 GLU C C 181.01 0.2 1 354 141 41 GLU CA C 57.128 0.2 1 355 141 41 GLU CB C 30.061 0.2 1 356 141 41 GLU N N 120.47 0.2 1 357 142 42 ARG H H 8.1590 0.02 1 358 142 42 ARG HA H 4.1940 0.02 1 359 142 42 ARG HB2 H 1.8600 0.02 2 360 142 42 ARG HB3 H 1.8600 0.02 2 361 142 42 ARG HG2 H 1.2100 0.02 2 362 142 42 ARG HG3 H 1.2100 0.02 2 363 142 42 ARG C C 179.95 0.2 1 364 142 42 ARG CA C 52.341 0.2 1 365 142 42 ARG CB C 30.109 0.2 1 366 142 42 ARG N N 119.99 0.2 1 367 143 43 LYS H H 8.1000 0.02 1 368 143 43 LYS HA H 4.0150 0.02 1 369 143 43 LYS HB2 H 1.7750 0.02 2 370 143 43 LYS HB3 H 1.7750 0.02 2 371 143 43 LYS HG2 H 1.4300 0.02 2 372 143 43 LYS HG3 H 1.4300 0.02 2 373 143 43 LYS HD2 H 1.4050 0.02 2 374 143 43 LYS HD3 H 1.4050 0.02 2 375 143 43 LYS C C 179.27 0.2 1 376 143 43 LYS CA C 58.268 0.2 1 377 143 43 LYS CB C 32.504 0.2 1 378 143 43 LYS N N 120.75 0.2 1 379 144 44 ALA H H 7.8280 0.02 1 380 144 44 ALA HA H 4.1500 0.02 1 381 144 44 ALA HB H 1.3850 0.02 1 382 144 44 ALA C C 180.73 0.2 1 383 144 44 ALA CA C 53.904 0.2 1 384 144 44 ALA CB C 18.446 0.2 1 385 144 44 ALA N N 122.22 0.2 1 386 145 45 LEU H H 7.6940 0.02 1 387 145 45 LEU HA H 4.1190 0.02 1 388 145 45 LEU HB2 H 1.6540 0.02 2 389 145 45 LEU HB3 H 1.6540 0.02 2 390 145 45 LEU HG H 1.6540 0.02 1 391 145 45 LEU HD1 H 0.81000 0.02 2 392 145 45 LEU C C 179.96 0.2 1 393 145 45 LEU CA C 56.425 0.2 1 394 145 45 LEU CB C 42.336 0.2 1 395 145 45 LEU CG C 27.200 0.2 1 396 145 45 LEU CD1 C 23.840 0.2 2 397 145 45 LEU CD2 C 26.857 0.2 2 398 145 45 LEU N N 119.65 0.2 1 399 146 46 GLU H H 7.9950 0.02 1 400 146 46 GLU HA H 4.0560 0.02 1 401 146 46 GLU HB2 H 1.9770 0.02 2 402 146 46 GLU HB3 H 1.9770 0.02 2 403 146 46 GLU HG2 H 2.2780 0.02 2 404 146 46 GLU HG3 H 2.2780 0.02 2 405 146 46 GLU C C 178.91 0.2 1 406 146 46 GLU CA C 57.852 0.2 1 407 146 46 GLU CB C 30.030 0.2 1 408 146 46 GLU N N 120.44 0.2 1 409 147 47 ASP H H 8.1750 0.02 1 410 147 47 ASP HA H 4.4760 0.02 1 411 147 47 ASP HB2 H 2.6020 0.02 2 412 147 47 ASP HB3 H 2.6020 0.02 2 413 147 47 ASP C C 178.17 0.2 1 414 147 47 ASP CA C 55.179 0.2 1 415 147 47 ASP CB C 40.933 0.2 1 416 147 47 ASP N N 120.90 0.2 1 417 148 48 LYS H H 7.8780 0.02 1 418 148 48 LYS HA H 4.1660 0.02 1 419 148 48 LYS HB2 H 1.7700 0.02 2 420 148 48 LYS HB3 H 1.7700 0.02 2 421 148 48 LYS HG2 H 1.4000 0.02 2 422 148 48 LYS HG3 H 1.4000 0.02 2 423 148 48 LYS HD2 H 1.3680 0.02 2 424 148 48 LYS HD3 H 1.3680 0.02 2 425 148 48 LYS C C 179.90 0.2 1 426 148 48 LYS CA C 56.719 0.2 1 427 148 48 LYS CB C 32.725 0.2 1 428 148 48 LYS CG C 24.596 0.2 1 429 148 48 LYS CD C 29.363 0.2 1 430 148 48 LYS N N 121.24 0.2 1 431 149 49 LEU H H 8.0530 0.02 1 432 149 49 LEU HA H 4.2030 0.02 1 433 149 49 LEU HB2 H 1.5600 0.02 2 434 149 49 LEU HB3 H 1.5600 0.02 2 435 149 49 LEU HG H 1.5600 0.02 1 436 149 49 LEU HD1 H 0.81900 0.02 2 437 149 49 LEU HD2 H 0.81900 0.02 2 438 149 49 LEU C C 178.66 0.2 1 439 149 49 LEU CA C 55.423 0.2 1 440 149 49 LEU CB C 42.169 0.2 1 441 149 49 LEU CG C 26.954 0.2 1 442 149 49 LEU CD1 C 23.315 0.2 2 443 149 49 LEU CD2 C 24.761 0.2 2 444 149 49 LEU N N 122.92 0.2 1 445 150 50 ALA H H 7.9490 0.02 1 446 150 50 ALA HA H 4.1940 0.02 1 447 150 50 ALA HB H 1.2410 0.02 1 448 150 50 ALA C C 178.52 0.2 1 449 150 50 ALA CA C 52.450 0.2 1 450 150 50 ALA CB C 19.505 0.2 1 451 150 50 ALA N N 124.36 0.2 1 452 151 51 ASP H H 8.0280 0.02 1 453 151 51 ASP HA H 4.4530 0.02 1 454 151 51 ASP HB2 H 2.4870 0.02 2 455 151 51 ASP HB3 H 2.4870 0.02 2 456 151 51 ASP C C 176.32 0.2 1 457 151 51 ASP CA C 54.341 0.2 1 458 151 51 ASP CB C 41.284 0.2 1 459 151 51 ASP N N 120.27 0.2 1 460 152 52 TYR H H 7.4460 0.02 1 461 152 52 TYR HA H 4.3030 0.02 1 462 152 52 TYR HB2 H 2.9160 0.02 2 463 152 52 TYR HB3 H 2.9160 0.02 2 464 152 52 TYR C C 181.80 0.2 1 465 152 52 TYR CA C 59.060 0.2 1 466 152 52 TYR CB C 39.440 0.2 1 467 152 52 TYR N N 125.07 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 30605 >> _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 >># 2019-04-21T17:59:18 yyuan1 >># DU=G:/TopSpin, USER=yyuan1@ESC302642, NAME=K2-DL-VEK50RH1-pf1, EXPNO=2, PROCNO=1 >># Manually picked peaks >> >> # F2# F1# F2[ppm] F1[ppm] Intensity Annotation >> >> 0 348.0 270.0 10.3881 127.5427 89006.55 >> 1 358.0 271.0 10.3052 127.5076 93421.53 >> 2 703.0 505.0 7.4448 119.2812 195856.45 >> 3 454.0 154.0 9.5092 131.6207 252184.58 >> 4 665.0 766.0 7.7599 110.1057 259510.61 >> 5 690.0 507.0 7.5526 119.2109 260567.95 >> 6 862.0 766.0 6.1265 110.1057 264432.72 >> 7 701.0 807.0 7.4614 108.6643 292667.05 >> 8 496.0 878.0 9.1610 106.1683 295856.94 >> 9 696.0 506.0 7.5028 119.2461 323933.47 >> 10 442.0 164.0 9.6087 131.2692 324451.78 >> 11 500.0 879.0 9.1279 106.1331 327683.88 >> 12 635.0 341.0 8.0086 125.0467 346539.84 >> 13 769.0 942.0 6.8976 103.9184 346966.70 >> 14 798.0 942.0 6.6572 103.9184 348454.50 >> 15 353.0 270.0 10.3466 127.5427 357264.80 >> 16 535.0 228.0 8.8377 129.0192 373207.17 >> 17 865.0 585.0 6.1017 116.4688 393345.17 >> 18 716.0 815.0 7.3370 108.3831 394166.06 >> 19 290.0 440.0 10.8690 121.5663 406781.42 >> 20 368.0 212.0 10.2223 129.5817 408966.19 >> 21 670.0 742.0 7.7184 110.9494 410460.97 >> 22 729.0 742.0 7.2292 110.9494 430937.16 >> 23 465.0 527.0 9.4180 118.5078 435009.55 >> 24 624.0 585.0 8.0998 116.4688 438082.03 >> 25 447.0 162.0 9.5673 131.3395 440088.16 >> 26 631.0 944.0 8.0417 103.8481 461261.16 >> 27 406.0 369.0 9.9072 124.0623 495106.50 >> 28 643.0 379.0 7.9423 123.7108 500867.09 >> 29 707.0 810.0 7.4116 108.5589 507755.81 >> 30 650.0 653.0 7.8842 114.0782 515884.17 >> 31 414.0 371.0 9.8409 123.9920 516903.00 >> 32 560.0 504.0 8.6304 119.3164 517202.22 >> 33 599.0 463.0 8.3071 120.7578 520424.34 >> 34 524.0 611.0 8.9289 115.5548 545804.36 >> 35 595.0 341.0 8.3402 125.0467 546135.95 >> 36 497.0 405.0 9.1527 122.7968 550935.59 >> 37 467.0 541.0 9.4015 118.0156 586623.08 >> 38 153.0 98.0 12.0048 133.5894 587529.70 >> 39 634.0 472.0 8.0169 120.4414 599076.38 >> 40 529.0 613.0 8.8874 115.4845 607103.98 >> 41 436.0 270.0 9.6585 127.5427 623407.14 >> 42 598.0 622.0 8.3153 115.1681 649464.78 >> 43 554.0 201.0 8.6802 129.9684 655276.89 >> 44 737.0 653.0 7.1629 114.0782 671767.64 >> 45 547.0 452.0 8.7382 121.1445 707482.56 >> 46 559.0 327.0 8.6387 125.5389 715205.36 >> 47 537.0 437.0 8.8211 121.6718 716349.92 >> 48 436.0 448.0 9.6585 121.2851 737371.06 >> 49 591.0 786.0 8.3734 109.4026 749479.55 >> 50 509.0 425.0 9.0532 122.0937 751370.09 >> 51 739.0 663.0 7.1463 113.7267 752925.56 >> 52 651.0 708.0 7.8759 112.1447 771394.08 >> 53 485.0 559.0 9.2522 117.3828 776795.62 >> 54 450.0 364.0 9.5424 124.2381 795491.16 >> 55 689.0 378.0 7.5609 123.7460 804352.38 >> 56 534.0 542.0 8.8460 117.9805 821421.23 >> 57 539.0 393.0 8.8045 123.2186 825904.19 >> 58 430.0 354.0 9.7082 124.5897 831400.47 >> 59 482.0 458.0 9.2771 120.9335 850717.16 >> 60 745.0 522.0 7.0966 118.6836 859529.03 >> 61 720.0 431.0 7.3039 121.8827 864591.25 >> 62 497.0 509.0 9.1527 119.1406 870817.83 >> 63 472.0 560.0 9.3600 117.3477 884648.86 >> 64 641.0 398.0 7.9588 123.0428 884809.16 >> 65 585.0 688.0 8.4231 112.8478 889624.62 >> 66 746.0 367.0 7.0883 124.1327 894095.45 >> 67 650.0 628.0 7.8842 114.9571 905346.02 >> 68 665.0 670.0 7.7599 113.4806 915603.11 >> 69 619.0 749.0 8.1412 110.7033 925765.92 >> 70 672.0 389.0 7.7018 123.3592 927485.92 >> 71 736.0 468.0 7.1712 120.5820 927922.39 >> 72 776.0 666.0 6.8396 113.6212 944061.83 >> 73 675.0 600.0 7.6769 115.9415 962758.31 >> 74 499.0 739.0 9.1362 111.0549 963187.19 >> 75 224.0 162.0 11.4162 131.3395 968176.02 >> 76 661.0 340.0 7.7930 125.0819 968627.81 >> 77 592.0 386.0 8.3651 123.4647 977751.67 >> 78 663.0 429.0 7.7764 121.9530 992542.05 >> 79 511.0 797.0 9.0367 109.0159 1005821.53 >> 80 538.0 408.0 8.8128 122.6913 1014506.61 >> 81 691.0 410.0 7.5443 122.6210 1020719.95 >> 82 763.0 629.0 6.9473 114.9220 1029294.53 >> 83 679.0 447.0 7.6438 121.3202 1041173.25 >> 84 510.0 312.0 9.0450 126.0662 1043633.89 >> 85 566.0 256.0 8.5807 128.0349 1049277.39 >> 86 684.0 624.0 7.6023 115.0977 1064927.25 >> 87 541.0 544.0 8.7879 117.9102 1090610.20 >> 88 550.0 242.0 8.7133 128.5271 1091578.27 >> 89 680.0 808.0 7.6355 108.6292 1132206.17 >> 90 640.0 835.0 7.9671 107.6800 1149378.03 >> 91 672.0 688.0 7.7018 112.8478 1179091.80 >> 92 543.0 677.0 8.7714 113.2345 1181231.62 >> 93 539.0 373.0 8.8045 123.9217 1220544.39 >> 94 552.0 415.0 8.6967 122.4452 1286307.69 >> 95 740.0 499.0 7.1380 119.4922 1319764.06 >> 96 631.0 645.0 8.0417 114.3595 1394276.45 >> 97 637.0 618.0 7.9920 115.3087 1461212.64 >> 98 520.0 657.0 8.9620 113.9376 1474758.55 >> 99 559.0 425.0 8.6387 122.0937 1503623.30 >> 100 758.0 618.0 6.9888 115.3087 1514598.67 >> 101 658.0 665.0 7.8179 113.6564 1530080.66 >> 102 550.0 306.0 8.7133 126.2771 1586123.47 >> 103 588.0 404.0 8.3983 122.8319 1769770.91 >> 104 768.0 684.0 6.9059 112.9884 1828638.61 >> 105 676.0 684.0 7.6687 112.9884 1921938.92 >> 106 643.0 627.0 7.9423 114.9923 1940602.25 >> 107 615.0 551.0 8.1744 117.6641 2180615.05 >> 108 586.0 410.0 8.4148 122.6210 2614052.22 >> 109 597.0 437.0 8.3236 121.6718 2897681.70 >> 110 581.0 332.0 8.4563 125.3631 3204832.52 >> 111 651.0 249.0 7.8759 128.2810 3963787.11 >>; >> >> 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 . . 30605 1 >> 2 . . N 15 N . . 36 ppm . . . 119 . . 30605 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_2 (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 30605 >> _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 2 >> _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 >> >> ?-? 115.139 8.002 86790304 >> ?-? 115.356 8.039 24772862 >> ?-? 118.608 8.238 29677716 >> ?-? 118.818 7.975 56524412 >> ?-? 118.929 8.043 19174556 >> ?-? 119.593 8.365 54235884 >> ?-? 119.613 8.035 23076200 >> ?-? 119.745 7.727 65787444 >> ?-? 119.802 7.753 32580872 >> ?-? 119.854 8.025 51911480 >> ?-? 120.130 8.259 27446216 >> ?-? 120.270 8.040 187418368 >> ?-? 120.503 8.020 89448496 >> ?-? 120.614 8.104 42074244 >> ?-? 120.636 8.392 40986584 >> ?-? 120.698 8.136 61512468 >> ?-? 120.828 7.863 62934788 >> ?-? 120.978 8.177 101852880 >> ?-? 121.100 8.110 56179280 >> ?-? 121.293 8.266 19972884 >> ?-? 121.293 7.901 94965256 >> ?-? 121.310 8.192 40378720 >> ?-? 121.320 7.963 53457328 >> ?-? 121.350 7.827 18359472 >> ?-? 121.580 8.060 47684456 >> ?-? 121.597 7.936 46753848 >> ?-? 121.724 7.986 39681368 >> ?-? 122.043 8.009 26560104 >> ?-? 122.055 8.196 30115848 >> ?-? 122.375 8.524 18151514 >> ?-? 122.397 7.938 39060796 >> ?-? 122.425 8.291 88941664 >> ?-? 122.497 7.867 67364480 >> ?-? 122.572 7.743 24676672 >> ?-? 122.748 8.593 40568888 >> ?-? 122.752 8.037 37834864 >> ?-? 122.842 8.062 44649136 >> ?-? 122.965 8.631 25007316 >> ?-? 123.123 8.008 54082592 >> ?-? 123.143 8.095 141136624 >> ?-? 123.321 8.260 92998160 >> ?-? 123.912 8.286 106647064 >> ?-? 124.017 8.500 18493694 >> ?-? 124.332 8.096 65563796 >> ?-? 124.450 7.979 180495744 >> ?-? 124.992 7.446 184137360 >> ?-? 125.268 8.471 141198816 >> ?-? 126.235 8.391 68138512 >>; >> >> 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 . . 30605 2 >> 2 . . N 15 N . . 24 ppm . . . 119 . . 30605 2 >> >> stop_ >> >>save_ >> ; save_