data_19007 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Bacillus subtilis MinC N-terminal domain ; _BMRB_accession_number 19007 _BMRB_flat_file_name bmr19007.str _Entry_type original _Submission_date 2013-02-05 _Accession_date 2013-02-05 _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 Castellen Patricia . . 2 Sforca Mauricio L. . 3 Zeri Ana 'C. M.' . 4 Gueiros-Filho Frederico J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 480 "13C chemical shifts" 396 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-05 update BMRB 'update entry citation' 2014-03-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone and side chain NMR assignments for the N-terminal domain of the cell division regulator MinC from Bacillus subtilis.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24366721 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Castellen Patricia . . 2 Sforca Mauricio L. . 3 Gueiros-Filho Frederico J. . 4 'de Mattos Zeri' 'Ana Carolina' . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MinC N-terminal monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MinC N-terminal monomer' $N_MinC stop_ _System_molecular_weight 12009.6 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_N_MinC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common N_MinC _Molecular_mass 12028.750 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; GSHMKTKKQQYVTIKGTKNG LTLHLDDACSFDELLDGLQN MLSIEQYTDGKGQKISVHVK LGNRFLYKEQEEQLTELIAS KKDLFVHSIDSEVITKKEAQ QIREE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 HIS 4 4 MET 5 5 LYS 6 6 THR 7 7 LYS 8 8 LYS 9 9 GLN 10 10 GLN 11 11 TYR 12 12 VAL 13 13 THR 14 14 ILE 15 15 LYS 16 16 GLY 17 17 THR 18 18 LYS 19 19 ASN 20 20 GLY 21 21 LEU 22 22 THR 23 23 LEU 24 24 HIS 25 25 LEU 26 26 ASP 27 27 ASP 28 28 ALA 29 29 CYS 30 30 SER 31 31 PHE 32 32 ASP 33 33 GLU 34 34 LEU 35 35 LEU 36 36 ASP 37 37 GLY 38 38 LEU 39 39 GLN 40 40 ASN 41 41 MET 42 42 LEU 43 43 SER 44 44 ILE 45 45 GLU 46 46 GLN 47 47 TYR 48 48 THR 49 49 ASP 50 50 GLY 51 51 LYS 52 52 GLY 53 53 GLN 54 54 LYS 55 55 ILE 56 56 SER 57 57 VAL 58 58 HIS 59 59 VAL 60 60 LYS 61 61 LEU 62 62 GLY 63 63 ASN 64 64 ARG 65 65 PHE 66 66 LEU 67 67 TYR 68 68 LYS 69 69 GLU 70 70 GLN 71 71 GLU 72 72 GLU 73 73 GLN 74 74 LEU 75 75 THR 76 76 GLU 77 77 LEU 78 78 ILE 79 79 ALA 80 80 SER 81 81 LYS 82 82 LYS 83 83 ASP 84 84 LEU 85 85 PHE 86 86 VAL 87 87 HIS 88 88 SER 89 89 ILE 90 90 ASP 91 91 SER 92 92 GLU 93 93 VAL 94 94 ILE 95 95 THR 96 96 LYS 97 97 LYS 98 98 GLU 99 99 ALA 100 100 GLN 101 101 GLN 102 102 ILE 103 103 ARG 104 104 GLU 105 105 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2M4I "Solution Structure Of Bacillus Subtilis Minc N-terminal Domain" 100.00 105 100.00 100.00 8.22e-68 DBJ BAI86288 "septum formation inhibitor [Bacillus subtilis subsp. natto BEST195]" 97.14 229 99.02 100.00 1.95e-63 DBJ BAM53235 "septum formation inhibitor [Bacillus subtilis BEST7613]" 97.14 229 99.02 100.00 1.95e-63 DBJ BAM58877 "septum formation inhibitor [Bacillus subtilis BEST7003]" 97.14 226 100.00 100.00 3.98e-64 DBJ GAK80357 "septum formation inhibitor [Bacillus subtilis Miyagi-4]" 97.14 226 100.00 100.00 3.98e-64 EMBL CAA78817 "MinC [Bacillus subtilis subsp. subtilis str. 168]" 97.14 226 100.00 100.00 3.98e-64 EMBL CAB14760 "cell-division regulator (septum placement) [Bacillus subtilis subsp. subtilis str. 168]" 97.14 226 100.00 100.00 3.98e-64 EMBL CCU59291 "Septum site-determining protein MinC [Bacillus subtilis E1]" 97.14 226 100.00 100.00 3.98e-64 EMBL CEI58029 "septum site-determining protein MinC [Bacillus subtilis]" 97.14 226 100.00 100.00 3.98e-64 EMBL CEJ78451 "septum site-determining protein MinC [Bacillus sp.]" 97.14 226 100.00 100.00 3.98e-64 GB AAA22400 "MinC protein [Bacillus subtilis]" 97.14 226 100.00 100.00 3.98e-64 GB AAA22608 "putative [Bacillus subtilis]" 97.14 226 100.00 100.00 3.98e-64 GB ADV93591 "septum formation inhibitor [Bacillus subtilis BSn5]" 97.14 226 100.00 100.00 3.98e-64 GB AEP87646 "septum site-determining protein MinC [Bacillus subtilis subsp. spizizenii TU-B-10]" 97.14 226 97.06 100.00 1.94e-62 GB AEP91794 "septum site-determining protein MinC [Bacillus subtilis subsp. subtilis str. RO-NN-1]" 97.14 226 99.02 100.00 1.48e-63 REF NP_390678 "septum site-determining protein MinC [Bacillus subtilis subsp. subtilis str. 168]" 97.14 226 100.00 100.00 3.98e-64 REF WP_003222613 "MULTISPECIES: septation inhibitor protein [Bacillales]" 97.14 226 97.06 100.00 1.94e-62 REF WP_003237567 "septum site-determining protein MinC [Bacillus subtilis]" 97.14 226 97.06 100.00 2.04e-62 REF WP_004398901 "MULTISPECIES: septum site-determining protein MinC [Bacillus]" 97.14 226 100.00 100.00 3.98e-64 REF WP_014477549 "septum site-determining protein MinC [Bacillus subtilis]" 97.14 226 99.02 100.00 1.48e-63 SP Q01463 "RecName: Full=Septum site-determining protein MinC" 97.14 226 100.00 100.00 3.98e-64 stop_ 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 _Details $N_MinC 'Bacillus subtilis' 1423 Bacteria . Bacillus subtilis minC ; MinC is a regulatory protein that inhibits assembly of the FtsZ cytokinetic ring of bacteria. ; stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $N_MinC 'recombinant technology' . Escherichia coli . pAT6 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $N_MinC 0.45 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $N_MinC 0.45 mM '[U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $N_MinC 0.45 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift calculation' refinement stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_Smart_Notebook _Saveframe_category software _Name Smart_Notebook _Version . loop_ _Vendor _Address _Electronic_address '(Smart Notebook) Slupsky et al., 2003.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details '5mm cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_CCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_3 save_ save_T1_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1 1H-15N HSQC' _Sample_label $sample_2 save_ save_T2_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2 1H-15N HSQC' _Sample_label $sample_2 save_ save_NOE_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name 'NOE 1H-15N HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 7.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HCCH-TOCSY' '3D CCH-TOCSY' stop_ loop_ _Sample_label $sample_2 $sample_3 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'MinC N-terminal monomer' _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 6 6 THR HA H 4.321 0.020 1 2 6 6 THR HB H 4.274 0.020 1 3 6 6 THR HG2 H 1.142 0.020 1 4 6 6 THR C C 174.339 0.400 1 5 6 6 THR CA C 62.139 0.400 1 6 6 6 THR CB C 69.788 0.400 1 7 6 6 THR CG2 C 21.566 0.400 1 8 7 7 LYS H H 8.320 0.020 1 9 7 7 LYS HA H 4.265 0.020 1 10 7 7 LYS HB2 H 1.721 0.020 2 11 7 7 LYS HB3 H 1.785 0.020 2 12 7 7 LYS HG2 H 1.392 0.020 2 13 7 7 LYS HG3 H 1.392 0.020 2 14 7 7 LYS HD2 H 1.652 0.020 2 15 7 7 LYS HD3 H 1.652 0.020 2 16 7 7 LYS HE2 H 2.955 0.020 2 17 7 7 LYS HE3 H 2.955 0.020 2 18 7 7 LYS C C 176.341 0.400 1 19 7 7 LYS CA C 56.980 0.400 1 20 7 7 LYS CB C 33.110 0.400 1 21 7 7 LYS CG C 24.919 0.400 1 22 7 7 LYS CD C 29.155 0.400 1 23 7 7 LYS CE C 42.004 0.400 1 24 7 7 LYS N N 124.350 0.400 1 25 8 8 LYS H H 8.340 0.020 1 26 8 8 LYS HA H 4.253 0.020 1 27 8 8 LYS HB2 H 1.721 0.020 2 28 8 8 LYS HB3 H 1.785 0.020 2 29 8 8 LYS HG2 H 1.392 0.020 2 30 8 8 LYS HG3 H 1.392 0.020 2 31 8 8 LYS HD2 H 1.652 0.020 2 32 8 8 LYS HD3 H 1.652 0.020 2 33 8 8 LYS HE2 H 2.955 0.020 2 34 8 8 LYS HE3 H 2.955 0.020 2 35 8 8 LYS C C 176.083 0.400 1 36 8 8 LYS CA C 56.450 0.400 1 37 8 8 LYS CB C 33.480 0.400 1 38 8 8 LYS CG C 24.919 0.400 1 39 8 8 LYS CD C 29.155 0.400 1 40 8 8 LYS CE C 42.004 0.400 1 41 8 8 LYS N N 123.170 0.400 1 42 9 9 GLN H H 8.440 0.020 1 43 9 9 GLN HA H 4.289 0.020 1 44 9 9 GLN HB3 H 1.902 0.020 2 45 9 9 GLN HG3 H 2.039 0.020 2 46 9 9 GLN HE21 H 7.507 0.020 2 47 9 9 GLN HE22 H 6.844 0.020 2 48 9 9 GLN C C 174.914 0.400 1 49 9 9 GLN CA C 56.520 0.400 1 50 9 9 GLN CB C 30.790 0.400 1 51 9 9 GLN CG C 36.626 0.400 1 52 9 9 GLN N N 123.010 0.400 1 53 9 9 GLN NE2 N 112.228 0.400 1 54 10 10 GLN H H 8.170 0.020 1 55 10 10 GLN HA H 4.769 0.020 1 56 10 10 GLN HB3 H 1.815 0.020 2 57 10 10 GLN HG3 H 2.039 0.020 2 58 10 10 GLN HE21 H 7.463 0.020 2 59 10 10 GLN HE22 H 6.837 0.020 2 60 10 10 GLN C C 175.865 0.400 1 61 10 10 GLN CA C 55.580 0.400 1 62 10 10 GLN CB C 29.630 0.400 1 63 10 10 GLN CG C 36.626 0.400 1 64 10 10 GLN N N 121.180 0.400 1 65 10 10 GLN NE2 N 112.164 0.400 1 66 11 11 TYR H H 8.470 0.020 1 67 11 11 TYR HA H 4.769 0.020 1 68 11 11 TYR HB3 H 1.828 0.020 2 69 11 11 TYR HD1 H 7.617 0.020 1 70 11 11 TYR HE1 H 6.906 0.020 1 71 11 11 TYR C C 174.319 0.400 1 72 11 11 TYR CA C 58.490 0.400 1 73 11 11 TYR CB C 39.350 0.400 1 74 11 11 TYR CD1 C 136.931 0.400 1 75 11 11 TYR CE1 C 117.246 0.400 1 76 11 11 TYR N N 120.110 0.400 1 77 12 12 VAL H H 7.590 0.020 1 78 12 12 VAL HA H 4.793 0.020 1 79 12 12 VAL HB H 1.920 0.020 1 80 12 12 VAL HG1 H 0.775 0.020 1 81 12 12 VAL HG2 H 0.828 0.020 1 82 12 12 VAL C C 174.636 0.400 1 83 12 12 VAL CA C 60.730 0.400 1 84 12 12 VAL CB C 34.790 0.400 1 85 12 12 VAL CG1 C 21.402 0.400 1 86 12 12 VAL CG2 C 21.430 0.400 1 87 12 12 VAL N N 117.030 0.400 1 88 13 13 THR H H 8.620 0.020 1 89 13 13 THR HA H 4.615 0.020 1 90 13 13 THR HB H 4.066 0.020 1 91 13 13 THR HG2 H 1.123 0.020 1 92 13 13 THR C C 173.030 0.400 1 93 13 13 THR CA C 61.540 0.400 1 94 13 13 THR CB C 71.050 0.400 1 95 13 13 THR CG2 C 21.730 0.400 1 96 13 13 THR N N 121.770 0.400 1 97 14 14 ILE H H 8.890 0.020 1 98 14 14 ILE HA H 4.781 0.020 1 99 14 14 ILE HB H 1.592 0.020 1 100 14 14 ILE HG13 H 1.427 0.020 2 101 14 14 ILE HG2 H 0.640 0.020 1 102 14 14 ILE HD1 H 0.591 0.020 1 103 14 14 ILE C C 175.112 0.400 1 104 14 14 ILE CA C 61.120 0.400 1 105 14 14 ILE CB C 40.340 0.400 1 106 14 14 ILE CG1 C 28.318 0.400 1 107 14 14 ILE CG2 C 17.941 0.400 1 108 14 14 ILE CD1 C 13.705 0.400 1 109 14 14 ILE N N 126.190 0.400 1 110 15 15 LYS H H 8.850 0.020 1 111 15 15 LYS HA H 4.734 0.020 1 112 15 15 LYS HB2 H 1.724 0.020 2 113 15 15 LYS HB3 H 1.878 0.020 2 114 15 15 LYS HG3 H 1.400 0.020 2 115 15 15 LYS HD3 H 1.650 0.020 2 116 15 15 LYS HE3 H 3.074 0.020 2 117 15 15 LYS C C 175.409 0.400 1 118 15 15 LYS CA C 54.740 0.400 1 119 15 15 LYS CB C 35.430 0.400 1 120 15 15 LYS CG C 24.955 0.400 1 121 15 15 LYS CD C 28.899 0.400 1 122 15 15 LYS CE C 41.285 0.400 1 123 15 15 LYS N N 127.020 0.400 1 124 16 16 GLY H H 8.870 0.020 1 125 16 16 GLY HA3 H 4.758 0.020 2 126 16 16 GLY C C 172.566 0.400 1 127 16 16 GLY CA C 45.560 0.400 1 128 16 16 GLY N N 112.120 0.400 1 129 17 17 THR H H 8.380 0.020 1 130 17 17 THR HA H 4.753 0.020 1 131 17 17 THR HB H 4.464 0.020 1 132 17 17 THR HG2 H 1.104 0.020 1 133 17 17 THR CA C 60.360 0.400 1 134 17 17 THR CB C 72.040 0.400 1 135 17 17 THR CG2 C 21.553 0.400 1 136 17 17 THR N N 114.520 0.400 1 137 19 19 ASN HA H 4.778 0.020 1 138 19 19 ASN HB2 H 2.581 0.020 2 139 19 19 ASN HB3 H 2.919 0.020 2 140 19 19 ASN C C 174.616 0.400 1 141 19 19 ASN CA C 53.700 0.400 1 142 19 19 ASN CB C 39.018 0.400 1 143 20 20 GLY H H 7.590 0.020 1 144 20 20 GLY HA2 H 4.359 0.020 2 145 20 20 GLY HA3 H 4.124 0.020 2 146 20 20 GLY C C 172.297 0.400 1 147 20 20 GLY CA C 46.310 0.400 1 148 20 20 GLY N N 108.600 0.400 1 149 21 21 LEU H H 8.760 0.020 1 150 21 21 LEU HA H 5.015 0.020 1 151 21 21 LEU HB2 H 1.312 0.020 2 152 21 21 LEU HB3 H 1.510 0.020 2 153 21 21 LEU HG H 0.692 0.020 1 154 21 21 LEU C C 176.202 0.400 1 155 21 21 LEU CA C 54.090 0.400 1 156 21 21 LEU CB C 45.940 0.400 1 157 21 21 LEU CG C 25.323 0.400 1 158 21 21 LEU CD1 C 24.104 0.400 1 159 21 21 LEU CD2 C 24.104 0.400 1 160 21 21 LEU N N 123.210 0.400 1 161 22 22 THR H H 9.150 0.020 1 162 22 22 THR HA H 5.191 0.020 1 163 22 22 THR HB H 3.925 0.020 1 164 22 22 THR HG2 H 0.817 0.020 1 165 22 22 THR C C 172.852 0.400 1 166 22 22 THR CA C 61.850 0.400 1 167 22 22 THR CB C 69.800 0.400 1 168 22 22 THR CG2 C 22.199 0.400 1 169 22 22 THR N N 120.430 0.400 1 170 23 23 LEU H H 8.870 0.020 1 171 23 23 LEU HA H 4.910 0.020 1 172 23 23 LEU HB3 H 1.472 0.020 2 173 23 23 LEU HG H 1.276 0.020 1 174 23 23 LEU HD1 H 0.835 0.020 1 175 23 23 LEU HD2 H 0.693 0.020 1 176 23 23 LEU C C 174.200 0.400 1 177 23 23 LEU CA C 52.770 0.400 1 178 23 23 LEU CB C 44.220 0.400 1 179 23 23 LEU CG C 26.656 0.400 1 180 23 23 LEU CD1 C 24.413 0.400 1 181 23 23 LEU CD2 C 24.413 0.400 1 182 23 23 LEU N N 127.110 0.400 1 183 24 24 HIS H H 9.160 0.020 1 184 24 24 HIS HA H 4.875 0.020 1 185 24 24 HIS HB3 H 3.034 0.020 2 186 24 24 HIS HD2 H 8.635 0.020 1 187 24 24 HIS HE1 H 6.613 0.020 1 188 24 24 HIS C C 174.033 0.400 1 189 24 24 HIS CA C 56.000 0.400 1 190 24 24 HIS CB C 30.400 0.400 1 191 24 24 HIS CD2 C 120.433 0.400 1 192 24 24 HIS N N 124.600 0.400 1 193 25 25 LEU H H 8.420 0.020 1 194 25 25 LEU HA H 4.382 0.020 1 195 25 25 LEU HB3 H 1.752 0.020 2 196 25 25 LEU HD1 H 0.686 0.020 1 197 25 25 LEU HD2 H 0.487 0.020 1 198 25 25 LEU C C 175.806 0.400 1 199 25 25 LEU CA C 53.250 0.400 1 200 25 25 LEU CB C 41.030 0.400 1 201 25 25 LEU CG C 26.438 0.400 1 202 25 25 LEU N N 125.950 0.400 1 203 26 26 ASP H H 8.630 0.020 1 204 26 26 ASP HA H 4.344 0.020 1 205 26 26 ASP HB2 H 2.618 0.020 2 206 26 26 ASP HB3 H 2.666 0.020 2 207 26 26 ASP C C 176.302 0.400 1 208 26 26 ASP CA C 56.480 0.400 1 209 26 26 ASP CB C 43.880 0.400 1 210 26 26 ASP N N 126.170 0.400 1 211 27 27 ASP H H 8.150 0.020 1 212 27 27 ASP HA H 4.540 0.020 1 213 27 27 ASP HB3 H 2.638 0.020 2 214 27 27 ASP C C 176.381 0.400 1 215 27 27 ASP CA C 54.060 0.400 1 216 27 27 ASP CB C 40.820 0.400 1 217 27 27 ASP N N 122.430 0.400 1 218 28 28 ALA H H 8.480 0.020 1 219 28 28 ALA HA H 4.600 0.020 1 220 28 28 ALA HB H 1.521 0.020 1 221 28 28 ALA C C 178.324 0.400 1 222 28 28 ALA CA C 52.860 0.400 1 223 28 28 ALA CB C 20.790 0.400 1 224 28 28 ALA N N 123.520 0.400 1 225 29 29 CYS H H 7.510 0.020 1 226 29 29 CYS HA H 4.680 0.020 1 227 29 29 CYS HB3 H 2.959 0.020 2 228 29 29 CYS C C 174.696 0.400 1 229 29 29 CYS CA C 56.060 0.400 1 230 29 29 CYS CB C 29.050 0.400 1 231 29 29 CYS N N 115.580 0.400 1 232 30 30 SER H H 9.170 0.020 1 233 30 30 SER HA H 4.500 0.020 1 234 30 30 SER HB2 H 3.647 0.020 2 235 30 30 SER HB3 H 3.673 0.020 2 236 30 30 SER CA C 58.370 0.400 1 237 30 30 SER CB C 64.170 0.400 1 238 30 30 SER N N 119.090 0.400 1 239 31 31 PHE HA H 4.041 0.020 1 240 31 31 PHE HB2 H 3.020 0.020 2 241 31 31 PHE HB3 H 3.193 0.020 2 242 31 31 PHE C C 176.440 0.400 1 243 31 31 PHE CA C 62.491 0.400 1 244 31 31 PHE CB C 39.018 0.400 1 245 32 32 ASP H H 8.370 0.020 1 246 32 32 ASP HA H 4.139 0.020 1 247 32 32 ASP HB2 H 2.484 0.020 2 248 32 32 ASP HB3 H 2.650 0.020 2 249 32 32 ASP C C 178.978 0.400 1 250 32 32 ASP CA C 57.670 0.400 1 251 32 32 ASP CB C 40.290 0.400 1 252 32 32 ASP N N 116.020 0.400 1 253 33 33 GLU H H 7.560 0.020 1 254 33 33 GLU HA H 4.149 0.020 1 255 33 33 GLU HB3 H 1.980 0.020 2 256 33 33 GLU HG3 H 2.245 0.020 2 257 33 33 GLU C C 179.256 0.400 1 258 33 33 GLU CA C 58.810 0.400 1 259 33 33 GLU CB C 29.510 0.400 1 260 33 33 GLU CG C 36.557 0.400 1 261 33 33 GLU N N 120.170 0.400 1 262 34 34 LEU H H 7.730 0.020 1 263 34 34 LEU HA H 3.755 0.020 1 264 34 34 LEU HB3 H 1.534 0.020 2 265 34 34 LEU HG H 1.334 0.020 1 266 34 34 LEU HD1 H 0.910 0.020 1 267 34 34 LEU HD2 H 0.811 0.020 1 268 34 34 LEU C C 178.205 0.400 1 269 34 34 LEU CA C 57.910 0.400 1 270 34 34 LEU CB C 41.980 0.400 1 271 34 34 LEU CG C 24.666 0.400 1 272 34 34 LEU N N 121.930 0.400 1 273 35 35 LEU H H 7.880 0.020 1 274 35 35 LEU HA H 3.575 0.020 1 275 35 35 LEU HB3 H 1.561 0.020 2 276 35 35 LEU HG H 1.286 0.020 1 277 35 35 LEU HD1 H 0.683 0.020 1 278 35 35 LEU C C 179.295 0.400 1 279 35 35 LEU CA C 57.990 0.400 1 280 35 35 LEU CB C 40.900 0.400 1 281 35 35 LEU CG C 26.143 0.400 1 282 35 35 LEU N N 118.190 0.400 1 283 36 36 ASP H H 7.580 0.020 1 284 36 36 ASP HA H 4.308 0.020 1 285 36 36 ASP HB2 H 2.621 0.020 2 286 36 36 ASP HB3 H 2.668 0.020 2 287 36 36 ASP C C 178.819 0.400 1 288 36 36 ASP CA C 57.570 0.400 1 289 36 36 ASP CB C 41.500 0.400 1 290 36 36 ASP N N 118.760 0.400 1 291 37 37 GLY H H 8.210 0.020 1 292 37 37 GLY HA2 H 3.935 0.020 2 293 37 37 GLY HA3 H 3.683 0.020 2 294 37 37 GLY C C 176.678 0.400 1 295 37 37 GLY CA C 47.340 0.400 1 296 37 37 GLY N N 107.520 0.400 1 297 38 38 LEU H H 8.800 0.020 1 298 38 38 LEU HA H 4.007 0.020 1 299 38 38 LEU HB2 H 1.561 0.020 2 300 38 38 LEU HB3 H 1.604 0.020 2 301 38 38 LEU HD1 H 0.773 0.020 1 302 38 38 LEU C C 177.769 0.400 1 303 38 38 LEU CA C 57.970 0.400 1 304 38 38 LEU CB C 42.250 0.400 1 305 38 38 LEU CG C 25.791 0.400 1 306 38 38 LEU N N 123.680 0.400 1 307 39 39 GLN H H 8.460 0.020 1 308 39 39 GLN HA H 3.887 0.020 1 309 39 39 GLN HG3 H 2.393 0.020 2 310 39 39 GLN HE21 H 7.587 0.020 2 311 39 39 GLN HE22 H 6.932 0.020 2 312 39 39 GLN C C 178.443 0.400 1 313 39 39 GLN CA C 59.450 0.400 1 314 39 39 GLN CB C 28.400 0.400 1 315 39 39 GLN CG C 34.090 0.400 1 316 39 39 GLN N N 118.840 0.400 1 317 39 39 GLN NE2 N 114.077 0.400 1 318 40 40 ASN H H 7.810 0.020 1 319 40 40 ASN HA H 4.488 0.020 1 320 40 40 ASN HB2 H 2.821 0.020 2 321 40 40 ASN HB3 H 2.891 0.020 2 322 40 40 ASN HD21 H 7.589 0.020 2 323 40 40 ASN HD22 H 6.923 0.020 2 324 40 40 ASN C C 177.491 0.400 1 325 40 40 ASN CA C 56.330 0.400 1 326 40 40 ASN CB C 39.230 0.400 1 327 40 40 ASN N N 116.110 0.400 1 328 40 40 ASN ND2 N 114.002 0.400 1 329 41 41 MET H H 8.060 0.020 1 330 41 41 MET HA H 4.344 0.020 1 331 41 41 MET C C 177.551 0.400 1 332 41 41 MET CA C 58.140 0.400 1 333 41 41 MET CB C 32.600 0.400 1 334 41 41 MET N N 119.840 0.400 1 335 42 42 LEU H H 8.280 0.020 1 336 42 42 LEU HA H 4.236 0.020 1 337 42 42 LEU HB2 H 1.738 0.020 2 338 42 42 LEU HB3 H 1.792 0.020 2 339 42 42 LEU HG H 1.365 0.020 1 340 42 42 LEU HD1 H 0.688 0.020 1 341 42 42 LEU C C 177.055 0.400 1 342 42 42 LEU CA C 55.850 0.400 1 343 42 42 LEU CB C 41.490 0.400 1 344 42 42 LEU CG C 26.230 0.400 1 345 42 42 LEU N N 116.680 0.400 1 346 43 43 SER H H 7.650 0.020 1 347 43 43 SER HA H 4.452 0.020 1 348 43 43 SER HB3 H 4.023 0.020 2 349 43 43 SER C C 174.755 0.400 1 350 43 43 SER CA C 59.340 0.400 1 351 43 43 SER CB C 63.580 0.400 1 352 43 43 SER N N 113.420 0.400 1 353 44 44 ILE H H 7.590 0.020 1 354 44 44 ILE HA H 4.188 0.020 1 355 44 44 ILE HB H 2.121 0.020 1 356 44 44 ILE HG12 H 1.161 0.020 2 357 44 44 ILE HG13 H 1.454 0.020 2 358 44 44 ILE HG2 H 0.927 0.020 1 359 44 44 ILE HD1 H 0.818 0.020 1 360 44 44 ILE C C 176.440 0.400 1 361 44 44 ILE CA C 61.500 0.400 1 362 44 44 ILE CB C 38.640 0.400 1 363 44 44 ILE CG1 C 27.339 0.400 1 364 44 44 ILE CG2 C 17.941 0.400 1 365 44 44 ILE CD1 C 13.440 0.400 1 366 44 44 ILE N N 120.390 0.400 1 367 45 45 GLU H H 8.200 0.020 1 368 45 45 GLU HA H 4.272 0.020 1 369 45 45 GLU C C 176.698 0.400 1 370 45 45 GLU CA C 61.950 0.400 1 371 45 45 GLU CB C 29.840 0.400 1 372 45 45 GLU N N 118.850 0.400 1 373 46 46 GLN H H 8.270 0.020 1 374 46 46 GLN HA H 4.212 0.020 1 375 46 46 GLN HB2 H 2.046 0.020 2 376 46 46 GLN HB3 H 1.974 0.020 2 377 46 46 GLN HG2 H 2.207 0.020 2 378 46 46 GLN HG3 H 2.337 0.020 2 379 46 46 GLN HE21 H 7.581 0.020 2 380 46 46 GLN HE22 H 6.874 0.020 2 381 46 46 GLN C C 176.361 0.400 1 382 46 46 GLN CA C 56.770 0.400 1 383 46 46 GLN CB C 28.920 0.400 1 384 46 46 GLN CG C 33.662 0.400 1 385 46 46 GLN N N 118.260 0.400 1 386 46 46 GLN NE2 N 112.701 0.400 1 387 47 47 TYR H H 7.980 0.020 1 388 47 47 TYR HA H 4.701 0.020 1 389 47 47 TYR HB2 H 3.070 0.020 2 390 47 47 TYR HB3 H 3.380 0.020 2 391 47 47 TYR HD2 H 7.618 0.020 1 392 47 47 TYR HE2 H 7.015 0.020 1 393 47 47 TYR C C 175.588 0.400 1 394 47 47 TYR CA C 58.290 0.400 1 395 47 47 TYR CB C 39.250 0.400 1 396 47 47 TYR CD2 C 137.024 0.400 1 397 47 47 TYR CE2 C 118.277 0.400 1 398 47 47 TYR N N 117.690 0.400 1 399 48 48 THR H H 7.570 0.020 1 400 48 48 THR HA H 4.464 0.020 1 401 48 48 THR HB H 4.354 0.020 1 402 48 48 THR HG2 H 1.190 0.020 1 403 48 48 THR C C 176.381 0.400 1 404 48 48 THR CA C 61.150 0.400 1 405 48 48 THR CB C 70.190 0.400 1 406 48 48 THR CG2 C 21.351 0.400 1 407 48 48 THR N N 108.930 0.400 1 408 49 49 ASP H H 8.100 0.020 1 409 49 49 ASP HA H 4.752 0.020 1 410 49 49 ASP HB3 H 2.755 0.020 2 411 49 49 ASP C C 177.015 0.400 1 412 49 49 ASP CA C 53.710 0.400 1 413 49 49 ASP CB C 41.200 0.400 1 414 49 49 ASP N N 121.350 0.400 1 415 50 50 GLY H H 9.080 0.020 1 416 50 50 GLY HA3 H 4.776 0.020 2 417 50 50 GLY C C 175.449 0.400 1 418 50 50 GLY CA C 46.000 0.400 1 419 50 50 GLY N N 112.360 0.400 1 420 51 51 LYS H H 8.590 0.020 1 421 51 51 LYS HA H 4.200 0.020 1 422 51 51 LYS HB3 H 1.893 0.020 2 423 51 51 LYS HG3 H 1.401 0.020 2 424 51 51 LYS HD3 H 1.654 0.020 2 425 51 51 LYS HE3 H 2.939 0.020 2 426 51 51 LYS C C 177.214 0.400 1 427 51 51 LYS CA C 56.540 0.400 1 428 51 51 LYS CB C 31.420 0.400 1 429 51 51 LYS CG C 24.845 0.400 1 430 51 51 LYS CD C 29.134 0.400 1 431 51 51 LYS CE C 41.922 0.400 1 432 51 51 LYS N N 119.510 0.400 1 433 52 52 GLY H H 8.670 0.020 1 434 52 52 GLY HA2 H 3.743 0.020 2 435 52 52 GLY HA3 H 4.163 0.020 2 436 52 52 GLY C C 174.279 0.400 1 437 52 52 GLY CA C 45.450 0.400 1 438 52 52 GLY N N 108.180 0.400 1 439 53 53 GLN H H 7.860 0.020 1 440 53 53 GLN HA H 4.440 0.020 1 441 53 53 GLN HB3 H 1.989 0.020 2 442 53 53 GLN HG3 H 2.326 0.020 2 443 53 53 GLN HE21 H 7.560 0.020 2 444 53 53 GLN HE22 H 6.919 0.020 2 445 53 53 GLN C C 175.001 0.400 1 446 53 53 GLN CA C 54.580 0.400 1 447 53 53 GLN CB C 30.330 0.400 1 448 53 53 GLN N N 120.010 0.400 1 449 53 53 GLN NE2 N 114.002 0.400 1 450 54 54 LYS H H 8.250 0.020 1 451 54 54 LYS HA H 4.704 0.020 1 452 54 54 LYS HB2 H 1.730 0.020 2 453 54 54 LYS HB3 H 1.788 0.020 2 454 54 54 LYS HG3 H 1.391 0.020 2 455 54 54 LYS HD3 H 1.659 0.020 2 456 54 54 LYS HE3 H 2.959 0.020 2 457 54 54 LYS C C 176.753 0.400 1 458 54 54 LYS CA C 55.830 0.400 1 459 54 54 LYS CB C 33.850 0.400 1 460 54 54 LYS CG C 25.322 0.400 1 461 54 54 LYS CD C 29.055 0.400 1 462 54 54 LYS CE C 40.651 0.400 1 463 54 54 LYS N N 120.420 0.400 1 464 55 55 ILE H H 9.050 0.020 1 465 55 55 ILE HA H 4.169 0.020 1 466 55 55 ILE HB H 1.817 0.020 1 467 55 55 ILE HG12 H 1.156 0.020 2 468 55 55 ILE HG13 H 1.443 0.020 2 469 55 55 ILE HG2 H 0.863 0.020 1 470 55 55 ILE HD1 H 0.817 0.020 1 471 55 55 ILE C C 174.405 0.400 1 472 55 55 ILE CA C 60.350 0.400 1 473 55 55 ILE CB C 39.690 0.400 1 474 55 55 ILE CG1 C 27.228 0.400 1 475 55 55 ILE CG2 C 17.538 0.400 1 476 55 55 ILE CD1 C 12.852 0.400 1 477 55 55 ILE N N 125.360 0.400 1 478 56 56 SER H H 8.330 0.020 1 479 56 56 SER HA H 4.480 0.020 1 480 56 56 SER HB3 H 3.733 0.020 2 481 56 56 SER C C 174.105 0.400 1 482 56 56 SER CA C 57.410 0.400 1 483 56 56 SER CB C 64.080 0.400 1 484 56 56 SER N N 121.850 0.400 1 485 57 57 VAL H H 8.680 0.020 1 486 57 57 VAL HA H 4.861 0.020 1 487 57 57 VAL HB H 1.901 0.020 1 488 57 57 VAL HG1 H 0.773 0.020 1 489 57 57 VAL HG2 H 0.842 0.020 1 490 57 57 VAL C C 174.869 0.400 1 491 57 57 VAL CA C 61.130 0.400 1 492 57 57 VAL CB C 33.600 0.400 1 493 57 57 VAL CG2 C 22.939 0.400 1 494 57 57 VAL N N 123.190 0.400 1 495 58 58 HIS H H 9.050 0.020 1 496 58 58 HIS HA H 5.076 0.020 1 497 58 58 HIS HB3 H 3.071 0.020 2 498 58 58 HIS HD2 H 8.779 0.020 1 499 58 58 HIS HE1 H 6.712 0.020 1 500 58 58 HIS C C 174.351 0.400 1 501 58 58 HIS CA C 54.420 0.400 1 502 58 58 HIS CB C 31.720 0.400 1 503 58 58 HIS CD2 C 117.996 0.400 1 504 58 58 HIS N N 129.590 0.400 1 505 59 59 VAL H H 8.800 0.020 1 506 59 59 VAL HA H 4.408 0.020 1 507 59 59 VAL HB H 2.211 0.020 1 508 59 59 VAL HG2 H 0.847 0.020 1 509 59 59 VAL C C 174.460 0.400 1 510 59 59 VAL CA C 62.370 0.400 1 511 59 59 VAL CB C 32.760 0.400 1 512 59 59 VAL CG2 C 22.463 0.400 1 513 59 59 VAL N N 125.260 0.400 1 514 60 60 LYS H H 9.040 0.020 1 515 60 60 LYS HA H 4.909 0.020 1 516 60 60 LYS HB3 H 1.554 0.020 2 517 60 60 LYS HG3 H 1.358 0.020 2 518 60 60 LYS HD3 H 1.656 0.020 2 519 60 60 LYS HE2 H 2.722 0.020 2 520 60 60 LYS HE3 H 2.630 0.020 2 521 60 60 LYS C C 175.825 0.400 1 522 60 60 LYS CA C 54.450 0.400 1 523 60 60 LYS CB C 32.490 0.400 1 524 60 60 LYS CG C 24.448 0.400 1 525 60 60 LYS CD C 28.578 0.400 1 526 60 60 LYS CE C 41.445 0.400 1 527 60 60 LYS N N 128.520 0.400 1 528 61 61 LEU H H 8.700 0.020 1 529 61 61 LEU HA H 4.527 0.020 1 530 61 61 LEU HB3 H 1.702 0.020 2 531 61 61 LEU HG H 1.485 0.020 1 532 61 61 LEU HD1 H 0.737 0.020 1 533 61 61 LEU C C 178.910 0.400 1 534 61 61 LEU CA C 54.410 0.400 1 535 61 61 LEU CB C 44.330 0.400 1 536 61 61 LEU CG C 27.069 0.400 1 537 61 61 LEU CD1 C 24.210 0.400 1 538 61 61 LEU N N 121.430 0.400 1 539 62 62 GLY H H 9.060 0.020 1 540 62 62 GLY HA2 H 3.702 0.020 2 541 62 62 GLY HA3 H 4.031 0.020 2 542 62 62 GLY C C 175.350 0.400 1 543 62 62 GLY CA C 46.710 0.400 1 544 62 62 GLY N N 110.520 0.400 1 545 63 63 ASN H H 10.390 0.020 1 546 63 63 ASN HA H 4.778 0.020 1 547 63 63 ASN HB2 H 2.600 0.020 2 548 63 63 ASN HB3 H 2.915 0.020 2 549 63 63 ASN HD21 H 7.543 0.020 2 550 63 63 ASN HD22 H 6.884 0.020 2 551 63 63 ASN C C 174.214 0.400 1 552 63 63 ASN CA C 52.910 0.400 1 553 63 63 ASN CB C 38.100 0.400 1 554 63 63 ASN N N 127.090 0.400 1 555 63 63 ASN ND2 N 112.704 0.400 1 556 64 64 ARG H H 7.520 0.020 1 557 64 64 ARG HA H 4.265 0.020 1 558 64 64 ARG HB3 H 1.844 0.020 2 559 64 64 ARG HG3 H 1.566 0.020 2 560 64 64 ARG HD3 H 3.449 0.020 2 561 64 64 ARG HE H 8.502 0.020 1 562 64 64 ARG C C 174.214 0.400 1 563 64 64 ARG CA C 56.330 0.400 1 564 64 64 ARG CB C 33.860 0.400 1 565 64 64 ARG CG C 29.178 0.400 1 566 64 64 ARG CD C 41.683 0.400 1 567 64 64 ARG N N 121.850 0.400 1 568 64 64 ARG NE N 102.640 0.400 1 569 65 65 PHE H H 8.580 0.020 1 570 65 65 PHE HA H 4.503 0.020 1 571 65 65 PHE HB3 H 2.856 0.020 2 572 65 65 PHE HD1 H 6.996 0.020 1 573 65 65 PHE HE1 H 7.509 0.020 1 574 65 65 PHE C C 176.508 0.400 1 575 65 65 PHE CA C 56.760 0.400 1 576 65 65 PHE CB C 40.430 0.400 1 577 65 65 PHE CD1 C 131.213 0.400 1 578 65 65 PHE CE1 C 144.992 0.400 1 579 65 65 PHE N N 127.760 0.400 1 580 66 66 LEU H H 8.040 0.020 1 581 66 66 LEU HA H 4.288 0.020 1 582 66 66 LEU HB3 H 1.414 0.020 2 583 66 66 LEU HG H 1.375 0.020 1 584 66 66 LEU HD1 H 0.680 0.020 1 585 66 66 LEU HD2 H 0.493 0.020 1 586 66 66 LEU C C 176.508 0.400 1 587 66 66 LEU CA C 53.080 0.400 1 588 66 66 LEU CB C 43.170 0.400 1 589 66 66 LEU CG C 26.769 0.400 1 590 66 66 LEU CD1 C 23.694 0.400 1 591 66 66 LEU N N 125.260 0.400 1 592 67 67 TYR H H 7.880 0.020 1 593 67 67 TYR HA H 4.515 0.020 1 594 67 67 TYR HB3 H 2.617 0.020 2 595 67 67 TYR HD1 H 7.256 0.020 1 596 67 67 TYR HE1 H 6.910 0.020 1 597 67 67 TYR C C 177.791 0.400 1 598 67 67 TYR CA C 58.120 0.400 1 599 67 67 TYR CB C 39.320 0.400 1 600 67 67 TYR CD1 C 131.681 0.400 1 601 67 67 TYR CE1 C 117.527 0.400 1 602 67 67 TYR N N 120.480 0.400 1 603 68 68 LYS H H 9.120 0.020 1 604 68 68 LYS HA H 4.034 0.020 1 605 68 68 LYS HB3 H 1.845 0.020 2 606 68 68 LYS HG3 H 1.447 0.020 2 607 68 68 LYS HD3 H 1.677 0.020 2 608 68 68 LYS HE3 H 2.958 0.020 2 609 68 68 LYS C C 178.364 0.400 1 610 68 68 LYS CA C 60.130 0.400 1 611 68 68 LYS CB C 32.150 0.400 1 612 68 68 LYS CG C 24.687 0.400 1 613 68 68 LYS CD C 28.817 0.400 1 614 68 68 LYS CE C 42.160 0.400 1 615 68 68 LYS N N 125.020 0.400 1 616 69 69 GLU H H 9.460 0.020 1 617 69 69 GLU HA H 4.133 0.020 1 618 69 69 GLU HB3 H 2.021 0.020 2 619 69 69 GLU HG3 H 2.335 0.020 2 620 69 69 GLU C C 179.538 0.400 1 621 69 69 GLU CA C 60.030 0.400 1 622 69 69 GLU CB C 28.560 0.400 1 623 69 69 GLU CG C 36.759 0.400 1 624 69 69 GLU N N 116.430 0.400 1 625 70 70 GLN H H 7.000 0.020 1 626 70 70 GLN HA H 4.120 0.020 1 627 70 70 GLN HB2 H 2.082 0.020 2 628 70 70 GLN HB3 H 1.933 0.020 2 629 70 70 GLN HG3 H 2.342 0.020 2 630 70 70 GLN HE21 H 7.168 0.020 2 631 70 70 GLN HE22 H 6.677 0.020 2 632 70 70 GLN C C 177.955 0.400 1 633 70 70 GLN CA C 57.950 0.400 1 634 70 70 GLN CB C 29.290 0.400 1 635 70 70 GLN CG C 33.741 0.400 1 636 70 70 GLN N N 117.670 0.400 1 637 70 70 GLN NE2 N 111.195 0.400 1 638 71 71 GLU H H 8.080 0.020 1 639 71 71 GLU HA H 3.668 0.020 1 640 71 71 GLU HB2 H 2.122 0.020 2 641 71 71 GLU HB3 H 2.010 0.020 2 642 71 71 GLU HG3 H 2.350 0.020 2 643 71 71 GLU C C 179.429 0.400 1 644 71 71 GLU CA C 60.620 0.400 1 645 71 71 GLU CB C 29.660 0.400 1 646 71 71 GLU CG C 36.998 0.400 1 647 71 71 GLU N N 120.850 0.400 1 648 72 72 GLU H H 8.390 0.020 1 649 72 72 GLU HA H 4.038 0.020 1 650 72 72 GLU HB2 H 2.013 0.020 2 651 72 72 GLU HB3 H 2.101 0.020 2 652 72 72 GLU HG2 H 2.348 0.020 2 653 72 72 GLU HG3 H 2.244 0.020 2 654 72 72 GLU C C 178.446 0.400 1 655 72 72 GLU CA C 59.690 0.400 1 656 72 72 GLU CB C 29.350 0.400 1 657 72 72 GLU CG C 36.680 0.400 1 658 72 72 GLU N N 119.670 0.400 1 659 73 73 GLN H H 7.730 0.020 1 660 73 73 GLN HA H 4.110 0.020 1 661 73 73 GLN HB2 H 2.361 0.020 2 662 73 73 GLN HB3 H 2.440 0.020 2 663 73 73 GLN HG3 H 2.705 0.020 2 664 73 73 GLN HE21 H 7.389 0.020 2 665 73 73 GLN HE22 H 6.727 0.020 2 666 73 73 GLN C C 179.320 0.400 1 667 73 73 GLN CA C 59.470 0.400 1 668 73 73 GLN CB C 29.480 0.400 1 669 73 73 GLN CG C 34.535 0.400 1 670 73 73 GLN N N 119.030 0.400 1 671 73 73 GLN NE2 N 109.981 0.400 1 672 74 74 LEU H H 8.290 0.020 1 673 74 74 LEU HA H 3.918 0.020 1 674 74 74 LEU HB2 H 1.786 0.020 2 675 74 74 LEU HB3 H 1.850 0.020 2 676 74 74 LEU HG H 1.657 0.020 1 677 74 74 LEU HD1 H 0.774 0.020 1 678 74 74 LEU C C 177.818 0.400 1 679 74 74 LEU CA C 58.720 0.400 1 680 74 74 LEU CB C 42.890 0.400 1 681 74 74 LEU CG C 29.054 0.400 1 682 74 74 LEU CD1 C 25.089 0.400 1 683 74 74 LEU N N 119.760 0.400 1 684 75 75 THR H H 8.450 0.020 1 685 75 75 THR HA H 3.680 0.020 1 686 75 75 THR HG2 H 1.230 0.020 1 687 75 75 THR C C 176.480 0.400 1 688 75 75 THR CA C 66.990 0.400 1 689 75 75 THR CB C 68.640 0.400 1 690 75 75 THR CG2 C 21.510 0.400 1 691 75 75 THR N N 113.520 0.400 1 692 76 76 GLU H H 8.330 0.020 1 693 76 76 GLU HA H 4.014 0.020 1 694 76 76 GLU HB2 H 2.004 0.020 2 695 76 76 GLU HB3 H 2.097 0.020 2 696 76 76 GLU HG2 H 2.338 0.020 2 697 76 76 GLU HG3 H 2.245 0.020 2 698 76 76 GLU C C 178.965 0.400 1 699 76 76 GLU CA C 59.190 0.400 1 700 76 76 GLU CB C 29.590 0.400 1 701 76 76 GLU CG C 36.521 0.400 1 702 76 76 GLU N N 121.340 0.400 1 703 77 77 LEU H H 7.560 0.020 1 704 77 77 LEU HA H 3.955 0.020 1 705 77 77 LEU HB2 H 1.789 0.020 2 706 77 77 LEU HB3 H 1.852 0.020 2 707 77 77 LEU HG H 1.681 0.020 1 708 77 77 LEU HD1 H 0.781 0.020 1 709 77 77 LEU C C 180.057 0.400 1 710 77 77 LEU CA C 58.510 0.400 1 711 77 77 LEU CB C 42.716 0.400 1 712 77 77 LEU CG C 29.055 0.400 1 713 77 77 LEU CD1 C 25.719 0.400 1 714 77 77 LEU N N 120.170 0.400 1 715 78 78 ILE H H 7.740 0.020 1 716 78 78 ILE HA H 3.429 0.020 1 717 78 78 ILE HB H 2.135 0.020 1 718 78 78 ILE HG13 H 1.683 0.020 2 719 78 78 ILE HG2 H 0.672 0.020 1 720 78 78 ILE HD1 H 0.634 0.020 1 721 78 78 ILE C C 176.043 0.400 1 722 78 78 ILE CA C 65.740 0.400 1 723 78 78 ILE CB C 37.960 0.400 1 724 78 78 ILE CG1 C 29.929 0.400 1 725 78 78 ILE CG2 C 18.491 0.400 1 726 78 78 ILE CD1 C 13.726 0.400 1 727 78 78 ILE N N 119.930 0.400 1 728 79 79 ALA H H 8.210 0.020 1 729 79 79 ALA HA H 4.229 0.020 1 730 79 79 ALA HB H 1.483 0.020 1 731 79 79 ALA C C 178.719 0.400 1 732 79 79 ALA CA C 53.390 0.400 1 733 79 79 ALA CB C 18.500 0.400 1 734 79 79 ALA N N 116.940 0.400 1 735 80 80 SER H H 7.600 0.020 1 736 80 80 SER HA H 4.253 0.020 1 737 80 80 SER HB3 H 4.033 0.020 2 738 80 80 SER C C 174.869 0.400 1 739 80 80 SER CA C 60.550 0.400 1 740 80 80 SER CB C 63.130 0.400 1 741 80 80 SER N N 113.260 0.400 1 742 81 81 LYS H H 7.690 0.020 1 743 81 81 LYS HA H 4.527 0.020 1 744 81 81 LYS HB2 H 1.965 0.020 2 745 81 81 LYS HB3 H 2.124 0.020 2 746 81 81 LYS HG3 H 1.666 0.020 2 747 81 81 LYS HD3 H 1.683 0.020 2 748 81 81 LYS HE3 H 2.864 0.020 2 749 81 81 LYS C C 176.289 0.400 1 750 81 81 LYS CA C 54.000 0.400 1 751 81 81 LYS CB C 30.440 0.400 1 752 81 81 LYS CG C 24.206 0.400 1 753 81 81 LYS CD C 26.950 0.400 1 754 81 81 LYS CE C 40.964 0.400 1 755 81 81 LYS N N 123.510 0.400 1 756 82 82 LYS H H 8.190 0.020 1 757 82 82 LYS HA H 4.539 0.020 1 758 82 82 LYS HB3 H 1.833 0.020 2 759 82 82 LYS HG3 H 1.417 0.020 2 760 82 82 LYS HD3 H 1.688 0.020 2 761 82 82 LYS HE3 H 2.973 0.020 2 762 82 82 LYS C C 176.835 0.400 1 763 82 82 LYS CA C 59.090 0.400 1 764 82 82 LYS CB C 32.330 0.400 1 765 82 82 LYS CG C 24.581 0.400 1 766 82 82 LYS CD C 28.940 0.400 1 767 82 82 LYS CE C 42.016 0.400 1 768 82 82 LYS N N 120.760 0.400 1 769 83 83 ASP H H 8.670 0.020 1 770 83 83 ASP HA H 4.659 0.020 1 771 83 83 ASP HB2 H 3.063 0.020 2 772 83 83 ASP HB3 H 2.939 0.020 2 773 83 83 ASP C C 174.460 0.400 1 774 83 83 ASP CA C 55.390 0.400 1 775 83 83 ASP CB C 40.680 0.400 1 776 83 83 ASP N N 117.280 0.400 1 777 84 84 LEU H H 7.640 0.020 1 778 84 84 LEU HA H 5.100 0.020 1 779 84 84 LEU HB3 H 2.044 0.020 2 780 84 84 LEU HG H 1.532 0.020 1 781 84 84 LEU HD1 H 0.640 0.020 1 782 84 84 LEU C C 176.753 0.400 1 783 84 84 LEU CA C 54.560 0.400 1 784 84 84 LEU CB C 43.690 0.400 1 785 84 84 LEU CG C 26.034 0.400 1 786 84 84 LEU CD1 C 23.351 0.400 1 787 84 84 LEU N N 117.780 0.400 1 788 85 85 PHE H H 8.280 0.020 1 789 85 85 PHE HA H 4.754 0.020 1 790 85 85 PHE HB3 H 2.940 0.020 2 791 85 85 PHE HD2 H 7.011 0.020 1 792 85 85 PHE HE2 H 7.620 0.020 1 793 85 85 PHE C C 173.204 0.400 1 794 85 85 PHE CA C 56.400 0.400 1 795 85 85 PHE CB C 42.000 0.400 1 796 85 85 PHE CD2 C 131.213 0.400 1 797 85 85 PHE CE2 C 136.931 0.400 1 798 85 85 PHE N N 117.610 0.400 1 799 86 86 VAL H H 8.880 0.020 1 800 86 86 VAL HA H 3.882 0.020 1 801 86 86 VAL HB H 2.008 0.020 1 802 86 86 VAL HG1 H 0.874 0.020 1 803 86 86 VAL HG2 H 0.722 0.020 1 804 86 86 VAL C C 174.651 0.400 1 805 86 86 VAL CA C 63.640 0.400 1 806 86 86 VAL CB C 31.440 0.400 1 807 86 86 VAL CG1 C 23.687 0.400 1 808 86 86 VAL CG2 C 21.675 0.400 1 809 86 86 VAL N N 123.600 0.400 1 810 87 87 HIS H H 9.320 0.020 1 811 87 87 HIS HA H 4.420 0.020 1 812 87 87 HIS HB2 H 2.620 0.020 2 813 87 87 HIS HB3 H 2.500 0.020 2 814 87 87 HIS HD2 H 8.676 0.020 1 815 87 87 HIS HE1 H 7.343 0.020 1 816 87 87 HIS C C 175.497 0.400 1 817 87 87 HIS CA C 58.090 0.400 1 818 87 87 HIS CB C 32.870 0.400 1 819 87 87 HIS CE1 C 136.743 0.400 1 820 87 87 HIS N N 130.690 0.400 1 821 88 88 SER H H 7.370 0.020 1 822 88 88 SER HA H 4.503 0.020 1 823 88 88 SER HB3 H 3.736 0.020 2 824 88 88 SER C C 172.248 0.400 1 825 88 88 SER CA C 57.560 0.400 1 826 88 88 SER CB C 64.890 0.400 1 827 88 88 SER N N 109.280 0.400 1 828 89 89 ILE H H 8.400 0.020 1 829 89 89 ILE HA H 4.265 0.020 1 830 89 89 ILE HB H 1.837 0.020 1 831 89 89 ILE HG12 H 1.169 0.020 2 832 89 89 ILE HG13 H 1.451 0.020 2 833 89 89 ILE HG2 H 0.751 0.020 1 834 89 89 ILE HD1 H 0.824 0.020 1 835 89 89 ILE C C 174.569 0.400 1 836 89 89 ILE CA C 61.110 0.400 1 837 89 89 ILE CB C 39.960 0.400 1 838 89 89 ILE CG1 C 27.487 0.400 1 839 89 89 ILE CG2 C 17.540 0.400 1 840 89 89 ILE CD1 C 12.287 0.400 1 841 89 89 ILE N N 122.260 0.400 1 842 90 90 ASP H H 8.800 0.020 1 843 90 90 ASP HA H 5.064 0.020 1 844 90 90 ASP HB2 H 2.670 0.020 2 845 90 90 ASP HB3 H 2.770 0.020 2 846 90 90 ASP C C 174.469 0.400 1 847 90 90 ASP CA C 53.600 0.400 1 848 90 90 ASP CB C 44.230 0.400 1 849 90 90 ASP N N 126.690 0.400 1 850 91 91 SER H H 8.500 0.020 1 851 91 91 SER HA H 4.781 0.020 1 852 91 91 SER HB3 H 3.840 0.020 2 853 91 91 SER C C 173.164 0.400 1 854 91 91 SER CA C 57.430 0.400 1 855 91 91 SER CB C 65.250 0.400 1 856 91 91 SER N N 116.760 0.400 1 857 92 92 GLU H H 8.620 0.020 1 858 92 92 GLU HA H 4.355 0.020 1 859 92 92 GLU HB2 H 1.800 0.020 2 860 92 92 GLU HB3 H 1.723 0.020 2 861 92 92 GLU HG3 H 2.230 0.020 2 862 92 92 GLU C C 176.419 0.400 1 863 92 92 GLU CA C 56.250 0.400 1 864 92 92 GLU CB C 30.730 0.400 1 865 92 92 GLU CG C 36.651 0.400 1 866 92 92 GLU N N 123.420 0.400 1 867 93 93 VAL H H 8.220 0.020 1 868 93 93 VAL HA H 4.105 0.020 1 869 93 93 VAL HB H 2.012 0.020 1 870 93 93 VAL HG1 H 0.894 0.020 1 871 93 93 VAL HG2 H 0.914 0.020 1 872 93 93 VAL CA C 62.240 0.400 1 873 93 93 VAL CB C 32.860 0.400 1 874 93 93 VAL CG2 C 21.004 0.400 1 875 93 93 VAL N N 122.090 0.400 1 876 96 96 LYS HA H 4.079 0.020 1 877 96 96 LYS C C 176.053 0.400 1 878 96 96 LYS CA C 62.497 0.400 1 879 96 96 LYS CB C 32.776 0.400 1 880 97 97 LYS H H 8.500 0.020 1 881 97 97 LYS HA H 4.300 0.020 1 882 97 97 LYS HB2 H 1.725 0.020 2 883 97 97 LYS HB3 H 1.795 0.020 2 884 97 97 LYS HG2 H 1.355 0.020 2 885 97 97 LYS HG3 H 1.422 0.020 2 886 97 97 LYS HD3 H 1.663 0.020 2 887 97 97 LYS HE3 H 2.960 0.020 2 888 97 97 LYS C C 176.665 0.400 1 889 97 97 LYS CA C 56.730 0.400 1 890 97 97 LYS CB C 33.020 0.400 1 891 97 97 LYS CG C 24.804 0.400 1 892 97 97 LYS CD C 29.163 0.400 1 893 97 97 LYS CE C 42.128 0.400 1 894 97 97 LYS N N 126.170 0.400 1 895 98 98 GLU H H 8.470 0.020 1 896 98 98 GLU HA H 4.226 0.020 1 897 98 98 GLU HB2 H 1.897 0.020 2 898 98 98 GLU HB3 H 1.988 0.020 2 899 98 98 GLU HG3 H 2.235 0.020 2 900 98 98 GLU C C 176.382 0.400 1 901 98 98 GLU CA C 56.890 0.400 1 902 98 98 GLU CB C 30.410 0.400 1 903 98 98 GLU CG C 36.540 0.400 1 904 98 98 GLU N N 122.020 0.400 1 905 99 99 ALA H H 8.310 0.020 1 906 99 99 ALA HA H 4.281 0.020 1 907 99 99 ALA HB H 1.373 0.020 1 908 99 99 ALA C C 177.723 0.400 1 909 99 99 ALA CA C 52.880 0.400 1 910 99 99 ALA CB C 19.320 0.400 1 911 99 99 ALA N N 124.770 0.400 1 912 100 100 GLN H H 8.280 0.020 1 913 100 100 GLN HA H 4.266 0.020 1 914 100 100 GLN HB2 H 1.901 0.020 2 915 100 100 GLN HB3 H 2.049 0.020 2 916 100 100 GLN HG3 H 2.348 0.020 2 917 100 100 GLN HE21 H 7.306 0.020 2 918 100 100 GLN HE22 H 6.794 0.020 2 919 100 100 GLN CA C 56.000 0.400 1 920 100 100 GLN CB C 29.970 0.400 1 921 100 100 GLN CG C 33.969 0.400 1 922 100 100 GLN N N 119.190 0.400 1 923 100 100 GLN NE2 N 110.910 0.400 1 924 101 101 GLN H H 8.114 0.020 1 925 101 101 GLN HA H 4.650 0.020 1 926 101 101 GLN HB3 H 2.073 0.020 2 927 101 101 GLN HG2 H 2.210 0.020 2 928 101 101 GLN HG3 H 2.346 0.020 2 929 101 101 GLN HE21 H 7.464 0.020 2 930 101 101 GLN HE22 H 6.774 0.020 2 931 101 101 GLN C C 175.725 0.400 1 932 101 101 GLN CA C 56.073 0.400 1 933 101 101 GLN CB C 29.524 0.400 1 934 101 101 GLN CG C 33.600 0.400 1 935 101 101 GLN N N 120.421 0.400 1 936 101 101 GLN NE2 N 111.983 0.400 1 937 102 102 ILE H H 8.240 0.020 1 938 102 102 ILE HA H 4.119 0.020 1 939 102 102 ILE HB H 1.841 0.020 1 940 102 102 ILE HG12 H 1.164 0.020 2 941 102 102 ILE HG13 H 1.443 0.020 2 942 102 102 ILE HG2 H 0.885 0.020 1 943 102 102 ILE HD1 H 0.826 0.020 1 944 102 102 ILE C C 175.916 0.400 1 945 102 102 ILE CA C 61.260 0.400 1 946 102 102 ILE CB C 38.790 0.400 1 947 102 102 ILE CG1 C 27.487 0.400 1 948 102 102 ILE CG2 C 17.651 0.400 1 949 102 102 ILE CD1 C 12.622 0.400 1 950 102 102 ILE N N 122.940 0.400 1 951 103 103 ARG H H 8.400 0.020 1 952 103 103 ARG HA H 4.369 0.020 1 953 103 103 ARG HB2 H 1.811 0.020 2 954 103 103 ARG HB3 H 1.736 0.020 2 955 103 103 ARG HG3 H 1.591 0.020 2 956 103 103 ARG HD3 H 3.174 0.020 2 957 103 103 ARG C C 175.752 0.400 1 958 103 103 ARG CA C 55.940 0.400 1 959 103 103 ARG CB C 31.340 0.400 1 960 103 103 ARG CG C 27.151 0.400 1 961 103 103 ARG CD C 43.134 0.400 1 962 103 103 ARG N N 125.780 0.400 1 963 104 104 GLU H H 8.510 0.020 1 964 104 104 GLU HA H 4.296 0.020 1 965 104 104 GLU HB2 H 1.914 0.020 2 966 104 104 GLU HB3 H 2.045 0.020 2 967 104 104 GLU HG3 H 2.234 0.020 2 968 104 104 GLU C C 175.314 0.400 1 969 104 104 GLU CA C 56.430 0.400 1 970 104 104 GLU CB C 30.560 0.400 1 971 104 104 GLU CG C 36.428 0.400 1 972 104 104 GLU N N 123.840 0.400 1 973 105 105 GLU H H 8.000 0.020 1 974 105 105 GLU HA H 4.090 0.020 1 975 105 105 GLU HB2 H 1.869 0.020 2 976 105 105 GLU HB3 H 2.019 0.020 2 977 105 105 GLU HG3 H 2.163 0.020 2 978 105 105 GLU CA C 57.730 0.400 1 979 105 105 GLU CB C 31.330 0.400 1 980 105 105 GLU CG C 36.651 0.400 1 981 105 105 GLU N N 127.260 0.400 1 stop_ save_