data_15801 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; ArsR DNA Binding Domain ; _BMRB_accession_number 15801 _BMRB_flat_file_name bmr15801.str _Entry_type original _Submission_date 2008-06-11 _Accession_date 2008-06-11 _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 Gupta Shobhana S. . 2 Cover Timothy L. . 3 Krezel Andrzej M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 559 "13C chemical shifts" 321 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-27 update BMRB 'update entity/assembly name' 2009-03-23 update BMRB 'complete entry citation' 2009-02-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural analysis of the DNA-binding domain of the Helicobacter pylori response regulator ArsR.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19117956 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gupta Shobhana S. . 2 Borin Brendan N. . 3 Cover Timothy L. . 4 Krezel Andrzej M. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 284 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6536 _Page_last 6545 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ArsR _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ArsR $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ArsR _Molecular_mass 13278 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; MRGSHHHHHHGSEEVSEPGD ANIFRVDKDSREVYMHEKKL DLTRAEYEILSLLISKKGYV FSRESIAIESESINPESSNK SIDVIIGRLRSKIEKNPKQP QYIISVRGIGYKLEY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -11 MET 2 -10 ARG 3 -9 GLY 4 -8 SER 5 -7 HIS 6 -6 HIS 7 -5 HIS 8 -4 HIS 9 -3 HIS 10 -2 HIS 11 -1 GLY 12 0 SER 13 1 GLU 14 2 GLU 15 3 VAL 16 4 SER 17 5 GLU 18 6 PRO 19 7 GLY 20 8 ASP 21 9 ALA 22 10 ASN 23 11 ILE 24 12 PHE 25 13 ARG 26 14 VAL 27 15 ASP 28 16 LYS 29 17 ASP 30 18 SER 31 19 ARG 32 20 GLU 33 21 VAL 34 22 TYR 35 23 MET 36 24 HIS 37 25 GLU 38 26 LYS 39 27 LYS 40 28 LEU 41 29 ASP 42 30 LEU 43 31 THR 44 32 ARG 45 33 ALA 46 34 GLU 47 35 TYR 48 36 GLU 49 37 ILE 50 38 LEU 51 39 SER 52 40 LEU 53 41 LEU 54 42 ILE 55 43 SER 56 44 LYS 57 45 LYS 58 46 GLY 59 47 TYR 60 48 VAL 61 49 PHE 62 50 SER 63 51 ARG 64 52 GLU 65 53 SER 66 54 ILE 67 55 ALA 68 56 ILE 69 57 GLU 70 58 SER 71 59 GLU 72 60 SER 73 61 ILE 74 62 ASN 75 63 PRO 76 64 GLU 77 65 SER 78 66 SER 79 67 ASN 80 68 LYS 81 69 SER 82 70 ILE 83 71 ASP 84 72 VAL 85 73 ILE 86 74 ILE 87 75 GLY 88 76 ARG 89 77 LEU 90 78 ARG 91 79 SER 92 80 LYS 93 81 ILE 94 82 GLU 95 83 LYS 96 84 ASN 97 85 PRO 98 86 LYS 99 87 GLN 100 88 PRO 101 89 GLN 102 90 TYR 103 91 ILE 104 92 ILE 105 93 SER 106 94 VAL 107 95 ARG 108 96 GLY 109 97 ILE 110 98 GLY 111 99 TYR 112 100 LYS 113 101 LEU 114 102 GLU 115 103 TYR 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 2K4J "Arsr Dna Binding Domain" 99.13 115 100.00 100.00 1.12e-73 DBJ BAJ54770 "response regulator [Helicobacter pylori F16]" 92.17 225 98.11 98.11 9.82e-64 DBJ BAJ57228 "response regulator [Helicobacter pylori F30]" 92.17 225 98.11 98.11 9.82e-64 DBJ BAJ57755 "response regulator [Helicobacter pylori F32]" 92.17 225 98.11 98.11 9.82e-64 DBJ BAM96080 "response regulator [Helicobacter pylori OK113]" 89.57 225 100.00 100.00 4.63e-63 DBJ BAO97793 "transcriptional regulator [Helicobacter pylori NY40]" 92.17 225 98.11 98.11 8.72e-64 EMBL CAX28715 "Transcriptional regulator [Helicobacter pylori B38]" 92.17 225 98.11 98.11 9.82e-64 EMBL CBI66957 "two-component system, OmpR family, response regulator [Helicobacter pylori B8]" 92.17 225 98.11 98.11 9.20e-64 GB AAD05721 "putative TRANSCRIPTIONAL REGULATOR [Helicobacter pylori J99]" 92.17 225 98.11 98.11 1.21e-63 GB AAD07234 "response regulator (ompR) [Helicobacter pylori 26695]" 92.17 225 98.11 98.11 9.82e-64 GB ABF84229 "response regulator [Helicobacter pylori HPAG1]" 92.17 225 98.11 98.11 8.81e-64 GB ACD47627 "response regulator (ompR) [Helicobacter pylori Shi470]" 92.17 225 97.17 97.17 5.76e-63 GB ACI26919 "response regulator [Helicobacter pylori G27]" 92.17 225 97.17 97.17 4.02e-63 REF NP_206965 "response regulator OmpR [Helicobacter pylori 26695]" 92.17 225 98.11 98.11 9.82e-64 REF WP_000573695 "DNA-binding response regulator [Helicobacter pylori]" 92.17 225 98.11 98.11 1.05e-63 REF WP_000573696 "DNA-binding response regulator [Helicobacter pylori]" 92.17 225 98.11 98.11 1.21e-63 REF WP_000573697 "DNA-binding response regulator [Helicobacter pylori]" 92.17 225 98.11 98.11 9.51e-64 REF WP_000573698 "DNA-binding response regulator [Helicobacter pylori]" 92.17 225 97.17 97.17 6.70e-63 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity 'Helicobacter pylori' 210 Bacteria . Helicobacter pylori J99 'ArsR, JHP0152' 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 $entity 'recombinant technology' . Escherichia coli . pET-BNK 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 $entity 0.5 mM '[U-100% 13C; U-100% 15N]' NaCl 0.5 M . stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version 9 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CSI _Saveframe_category software _Name CSI _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Wishart, DS and Sykes, BD' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version 2K.2 loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure visualization' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version 3.5.4 loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Procheck _Saveframe_category software _Name Procheck _Version 3.5.4 loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Tho' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' processing stop_ _Details . save_ save_InsightII _Saveframe_category software _Name InsightII _Version v2005.03 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 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_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_1 save_ save_3D_HCC-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCC-TOCSY' _Sample_label $sample_1 save_ save_3D_HHC-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HHC-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CC)(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CC)(CO)NH' _Sample_label $sample_1 save_ save_3D_HCC(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCC(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.56 . M pH 7.6 . 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 water C 13 protons ppm 4.7 internal indirect . . . 0.2514580 water H 1 protons ppm 4.7 internal direct . . . 1 water N 15 protons ppm 4.7 internal indirect . . . 0.1013406 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D CBCANH' '3D HCC-TOCSY' '3D HHC-TOCSY' '3D H(CC)(CO)NH' '3D HCC(CO)NH' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ArsR _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 -1 11 GLY HA2 H 3.870 0.000 . 2 -1 11 GLY HA3 H 3.870 0.000 . 3 -1 11 GLY CA C 45.215 0.000 . 4 0 12 SER H H 8.210 0.006 . 5 0 12 SER HA H 4.380 0.033 . 6 0 12 SER HB2 H 3.791 0.017 . 7 0 12 SER HB3 H 3.791 0.017 . 8 0 12 SER CA C 58.400 0.000 . 9 0 12 SER CB C 63.361 0.000 . 10 0 12 SER N N 116.611 0.045 . 11 1 13 GLU H H 8.468 0.015 . 12 1 13 GLU HA H 4.221 0.030 . 13 1 13 GLU HB2 H 1.986 0.000 . 14 1 13 GLU HB3 H 1.880 0.010 . 15 1 13 GLU HG2 H 2.144 0.000 . 16 1 13 GLU HG3 H 2.144 0.000 . 17 1 13 GLU CA C 56.662 0.000 . 18 1 13 GLU CB C 29.577 0.000 . 19 1 13 GLU CG C 36.081 0.000 . 20 1 13 GLU N N 123.120 0.070 . 21 2 14 GLU H H 8.258 0.007 . 22 2 14 GLU HA H 4.207 0.018 . 23 2 14 GLU HB2 H 1.858 0.029 . 24 2 14 GLU HB3 H 1.858 0.029 . 25 2 14 GLU HG2 H 2.033 0.090 . 26 2 14 GLU HG3 H 2.033 0.090 . 27 2 14 GLU CA C 56.302 0.000 . 28 2 14 GLU CB C 29.946 0.000 . 29 2 14 GLU CG C 36.178 0.000 . 30 2 14 GLU N N 122.496 0.059 . 31 3 15 VAL H H 8.102 0.009 . 32 3 15 VAL HA H 4.090 0.019 . 33 3 15 VAL HB H 1.998 0.026 . 34 3 15 VAL HG1 H 0.828 0.029 . 35 3 15 VAL HG2 H 0.828 0.029 . 36 3 15 VAL CA C 61.749 0.143 . 37 3 15 VAL CB C 32.842 0.072 . 38 3 15 VAL CG1 C 21.012 0.000 . 39 3 15 VAL CG2 C 20.210 0.000 . 40 3 15 VAL N N 122.208 0.086 . 41 4 16 SER H H 8.312 0.008 . 42 4 16 SER HA H 4.397 0.016 . 43 4 16 SER HB2 H 3.734 0.013 . 44 4 16 SER HB3 H 3.734 0.013 . 45 4 16 SER CA C 57.972 0.000 . 46 4 16 SER CB C 64.016 0.000 . 47 4 16 SER N N 120.922 0.057 . 48 5 17 GLU H H 8.361 0.011 . 49 5 17 GLU N N 124.830 0.043 . 50 6 18 PRO HA H 4.317 0.028 . 51 6 18 PRO HB2 H 2.211 0.025 . 52 6 18 PRO HB3 H 1.886 0.038 . 53 6 18 PRO HD2 H 3.763 0.000 . 54 6 18 PRO HD3 H 3.686 0.000 . 55 6 18 PRO HG2 H 1.958 0.050 . 56 6 18 PRO HG3 H 1.958 0.050 . 57 6 18 PRO CA C 63.378 0.058 . 58 6 18 PRO CB C 32.041 0.172 . 59 6 18 PRO CD C 50.722 0.000 . 60 6 18 PRO CG C 27.216 0.010 . 61 7 19 GLY H H 8.431 0.010 . 62 7 19 GLY HA2 H 3.877 0.014 . 63 7 19 GLY HA3 H 3.877 0.014 . 64 7 19 GLY CA C 45.122 0.030 . 65 7 19 GLY N N 109.821 0.048 . 66 8 20 ASP H H 8.143 0.019 . 67 8 20 ASP HA H 4.528 0.014 . 68 8 20 ASP HB2 H 2.670 0.006 . 69 8 20 ASP HB3 H 2.582 0.006 . 70 8 20 ASP CA C 54.126 0.060 . 71 8 20 ASP CB C 41.024 0.158 . 72 8 20 ASP N N 121.382 0.051 . 73 9 21 ALA H H 8.192 0.020 . 74 9 21 ALA HA H 4.269 0.011 . 75 9 21 ALA HB H 1.333 0.011 . 76 9 21 ALA CA C 52.401 0.030 . 77 9 21 ALA CB C 19.136 0.075 . 78 9 21 ALA N N 124.783 0.030 . 79 10 22 ASN H H 8.405 0.007 . 80 10 22 ASN HA H 4.698 0.019 . 81 10 22 ASN HB2 H 2.682 0.016 . 82 10 22 ASN HB3 H 2.682 0.016 . 83 10 22 ASN CA C 53.001 0.000 . 84 10 22 ASN CB C 38.518 0.223 . 85 10 22 ASN N N 119.015 0.044 . 86 11 23 ILE H H 7.668 0.028 . 87 11 23 ILE HA H 3.314 0.031 . 88 11 23 ILE HB H 1.061 0.030 . 89 11 23 ILE HD1 H 0.544 0.004 . 90 11 23 ILE HG12 H 1.926 0.028 . 91 11 23 ILE HG13 H 0.643 0.012 . 92 11 23 ILE HG2 H -0.110 0.004 . 93 11 23 ILE CA C 64.717 0.246 . 94 11 23 ILE CB C 37.976 0.326 . 95 11 23 ILE CD1 C 13.506 0.026 . 96 11 23 ILE CG1 C 27.526 0.001 . 97 11 23 ILE CG2 C 16.583 0.105 . 98 11 23 ILE N N 120.520 0.043 . 99 12 24 PHE H H 6.992 0.019 . 100 12 24 PHE HA H 5.364 0.007 . 101 12 24 PHE HB2 H 2.525 0.011 . 102 12 24 PHE HB3 H 2.283 0.033 . 103 12 24 PHE HD1 H 6.516 0.002 . 104 12 24 PHE HD2 H 6.255 0.011 . 105 12 24 PHE CA C 56.233 0.046 . 106 12 24 PHE CB C 42.553 0.251 . 107 12 24 PHE N N 114.881 0.053 . 108 13 25 ARG H H 8.675 0.007 . 109 13 25 ARG HA H 4.519 0.011 . 110 13 25 ARG HB2 H 1.581 0.023 . 111 13 25 ARG HB3 H 1.581 0.023 . 112 13 25 ARG HD2 H 3.063 0.000 . 113 13 25 ARG HD3 H 3.063 0.000 . 114 13 25 ARG HG2 H 1.320 0.015 . 115 13 25 ARG HG3 H 1.320 0.015 . 116 13 25 ARG CA C 55.673 0.000 . 117 13 25 ARG CB C 33.748 0.012 . 118 13 25 ARG CD C 42.934 0.000 . 119 13 25 ARG CG C 27.283 0.000 . 120 13 25 ARG N N 121.698 0.074 . 121 14 26 VAL H H 8.942 0.024 . 122 14 26 VAL HA H 4.546 0.021 . 123 14 26 VAL HB H 1.917 0.016 . 124 14 26 VAL HG1 H 0.853 0.023 . 125 14 26 VAL HG2 H 0.804 0.022 . 126 14 26 VAL CA C 61.371 0.088 . 127 14 26 VAL CB C 33.672 0.105 . 128 14 26 VAL CG1 C 21.373 0.103 . 129 14 26 VAL CG2 C 22.430 0.155 . 130 14 26 VAL N N 126.915 0.052 . 131 15 27 ASP H H 9.309 0.007 . 132 15 27 ASP HA H 4.902 0.035 . 133 15 27 ASP HB2 H 3.154 0.015 . 134 15 27 ASP HB3 H 2.392 0.011 . 135 15 27 ASP CA C 52.287 0.152 . 136 15 27 ASP CB C 41.474 0.106 . 137 15 27 ASP N N 129.332 0.046 . 138 16 28 LYS H H 8.702 0.017 . 139 16 28 LYS HA H 4.189 0.014 . 140 16 28 LYS HB2 H 1.758 0.016 . 141 16 28 LYS HB3 H 1.758 0.016 . 142 16 28 LYS HG2 H 1.435 0.016 . 143 16 28 LYS HG3 H 1.435 0.016 . 144 16 28 LYS CA C 58.176 0.049 . 145 16 28 LYS CB C 32.273 0.100 . 146 16 28 LYS CD C 28.930 0.000 . 147 16 28 LYS CE C 42.150 0.000 . 148 16 28 LYS CG C 25.141 0.090 . 149 16 28 LYS N N 124.815 0.106 . 150 17 29 ASP H H 8.216 0.008 . 151 17 29 ASP HA H 4.414 0.009 . 152 17 29 ASP HB2 H 2.707 0.002 . 153 17 29 ASP HB3 H 2.628 0.023 . 154 17 29 ASP CA C 56.749 0.140 . 155 17 29 ASP CB C 40.752 0.113 . 156 17 29 ASP N N 119.695 0.033 . 157 18 30 SER H H 7.625 0.007 . 158 18 30 SER HA H 4.211 0.017 . 159 18 30 SER HB2 H 3.621 0.005 . 160 18 30 SER HB3 H 3.507 0.015 . 161 18 30 SER CA C 58.201 0.045 . 162 18 30 SER CB C 63.409 0.074 . 163 18 30 SER N N 113.982 0.069 . 164 19 31 ARG H H 7.646 0.007 . 165 19 31 ARG HA H 3.315 0.009 . 166 19 31 ARG HB2 H 1.567 0.021 . 167 19 31 ARG HB3 H 0.341 0.017 . 168 19 31 ARG HD2 H 2.951 0.000 . 169 19 31 ARG HD3 H 2.869 0.006 . 170 19 31 ARG HG2 H 1.077 0.013 . 171 19 31 ARG HG3 H 1.077 0.013 . 172 19 31 ARG CA C 56.950 0.050 . 173 19 31 ARG CB C 26.235 0.000 . 174 19 31 ARG CD C 43.319 0.234 . 175 19 31 ARG CG C 27.381 0.109 . 176 19 31 ARG N N 119.776 0.068 . 177 20 32 GLU H H 7.726 0.006 . 178 20 32 GLU HA H 4.552 0.016 . 179 20 32 GLU HB2 H 1.694 0.038 . 180 20 32 GLU HB3 H 1.557 0.014 . 181 20 32 GLU HG2 H 1.924 0.015 . 182 20 32 GLU HG3 H 1.924 0.015 . 183 20 32 GLU CA C 54.082 0.122 . 184 20 32 GLU CB C 34.808 0.125 . 185 20 32 GLU CG C 36.183 0.027 . 186 20 32 GLU N N 117.413 0.049 . 187 21 33 VAL H H 9.500 0.015 . 188 21 33 VAL HA H 4.725 0.028 . 189 21 33 VAL HB H 1.711 0.020 . 190 21 33 VAL HG2 H 0.749 0.019 . 191 21 33 VAL CA C 61.102 0.090 . 192 21 33 VAL CB C 34.090 0.208 . 193 21 33 VAL CG2 C 22.059 0.097 . 194 21 33 VAL N N 122.023 0.049 . 195 22 34 TYR H H 9.128 0.016 . 196 22 34 TYR HA H 4.772 0.023 . 197 22 34 TYR HB2 H 2.742 0.007 . 198 22 34 TYR HB3 H 2.180 0.012 . 199 22 34 TYR HD1 H 6.715 0.024 . 200 22 34 TYR HD2 H 6.464 0.015 . 201 22 34 TYR CA C 56.074 0.129 . 202 22 34 TYR CB C 41.032 0.059 . 203 22 34 TYR N N 125.523 0.041 . 204 23 35 MET H H 8.849 0.025 . 205 23 35 MET HA H 4.833 0.019 . 206 23 35 MET HB2 H 1.720 0.019 . 207 23 35 MET HB3 H 1.303 0.008 . 208 23 35 MET HE H 0.971 0.022 . 209 23 35 MET HG2 H 1.661 0.025 . 210 23 35 MET HG3 H 1.661 0.025 . 211 23 35 MET CA C 53.692 0.045 . 212 23 35 MET CB C 34.747 0.193 . 213 23 35 MET CG C 32.109 0.152 . 214 23 35 MET N N 122.926 0.032 . 215 24 36 HIS H H 9.142 0.010 . 216 24 36 HIS HA H 4.254 0.005 . 217 24 36 HIS HB2 H 3.187 0.013 . 218 24 36 HIS HB3 H 3.097 0.007 . 219 24 36 HIS CA C 57.890 0.199 . 220 24 36 HIS CB C 27.589 0.070 . 221 24 36 HIS N N 127.289 0.057 . 222 25 37 GLU H H 9.079 0.010 . 223 25 37 GLU HA H 3.623 0.013 . 224 25 37 GLU HB2 H 2.216 0.018 . 225 25 37 GLU HB3 H 2.104 0.002 . 226 25 37 GLU HG2 H 1.454 0.000 . 227 25 37 GLU HG3 H 1.454 0.000 . 228 25 37 GLU CA C 57.665 0.076 . 229 25 37 GLU CB C 26.904 0.129 . 230 25 37 GLU CG C 35.954 0.000 . 231 25 37 GLU N N 109.754 0.062 . 232 26 38 LYS H H 7.775 0.009 . 233 26 38 LYS HA H 4.604 0.023 . 234 26 38 LYS HB2 H 1.766 0.018 . 235 26 38 LYS HB3 H 1.766 0.018 . 236 26 38 LYS HE2 H 2.946 0.048 . 237 26 38 LYS HE3 H 2.946 0.048 . 238 26 38 LYS HG2 H 1.322 0.034 . 239 26 38 LYS HG3 H 1.322 0.034 . 240 26 38 LYS CA C 54.727 0.000 . 241 26 38 LYS CB C 33.803 0.072 . 242 26 38 LYS CD C 28.659 0.000 . 243 26 38 LYS CE C 42.194 0.049 . 244 26 38 LYS CG C 24.731 0.212 . 245 26 38 LYS N N 121.785 0.042 . 246 27 39 LYS H H 8.669 0.012 . 247 27 39 LYS HA H 3.255 0.014 . 248 27 39 LYS HB2 H 1.373 0.003 . 249 27 39 LYS HB3 H 1.321 0.010 . 250 27 39 LYS HD2 H 0.959 0.004 . 251 27 39 LYS HD3 H 0.959 0.004 . 252 27 39 LYS HE2 H 2.782 0.008 . 253 27 39 LYS HE3 H 2.782 0.008 . 254 27 39 LYS HG2 H 0.620 0.015 . 255 27 39 LYS HG3 H 0.620 0.015 . 256 27 39 LYS CA C 57.235 0.059 . 257 27 39 LYS CB C 32.072 0.075 . 258 27 39 LYS CD C 28.734 0.000 . 259 27 39 LYS CE C 41.779 0.131 . 260 27 39 LYS CG C 24.067 0.107 . 261 27 39 LYS N N 127.914 0.086 . 262 28 40 LEU H H 8.559 0.039 . 263 28 40 LEU HA H 4.258 0.023 . 264 28 40 LEU HB2 H 1.643 0.017 . 265 28 40 LEU HB3 H 0.886 0.020 . 266 28 40 LEU HD1 H 0.721 0.033 . 267 28 40 LEU HD2 H 0.622 0.019 . 268 28 40 LEU HG H 1.499 0.027 . 269 28 40 LEU CA C 53.961 0.190 . 270 28 40 LEU CB C 42.936 0.090 . 271 28 40 LEU CD1 C 22.579 0.129 . 272 28 40 LEU CD2 C 21.413 0.061 . 273 28 40 LEU CG C 26.456 0.025 . 274 28 40 LEU N N 128.578 0.055 . 275 29 41 ASP H H 8.715 0.018 . 276 29 41 ASP HA H 4.650 0.030 . 277 29 41 ASP HB2 H 2.695 0.017 . 278 29 41 ASP HB3 H 2.429 0.025 . 279 29 41 ASP CA C 53.172 0.078 . 280 29 41 ASP CB C 39.978 0.065 . 281 29 41 ASP N N 125.079 0.092 . 282 30 42 LEU H H 7.529 0.038 . 283 30 42 LEU HA H 4.832 0.022 . 284 30 42 LEU HB2 H 1.633 0.029 . 285 30 42 LEU HB3 H 1.633 0.029 . 286 30 42 LEU HD1 H 0.787 0.000 . 287 30 42 LEU HD2 H 0.607 0.018 . 288 30 42 LEU HG H 1.426 0.038 . 289 30 42 LEU CA C 53.117 0.196 . 290 30 42 LEU CB C 44.118 0.219 . 291 30 42 LEU CD1 C 25.790 0.000 . 292 30 42 LEU CD2 C 22.476 0.046 . 293 30 42 LEU CG C 26.886 0.000 . 294 30 42 LEU N N 123.620 0.024 . 295 31 43 THR H H 8.648 0.007 . 296 31 43 THR HA H 4.581 0.006 . 297 31 43 THR HB H 4.394 0.012 . 298 31 43 THR HG2 H 1.161 0.005 . 299 31 43 THR CA C 60.847 0.000 . 300 31 43 THR CB C 70.197 0.000 . 301 31 43 THR CG2 C 21.631 0.111 . 302 31 43 THR N N 115.334 0.050 . 303 32 44 ARG H H 8.666 0.008 . 304 32 44 ARG HA H 4.058 0.013 . 305 32 44 ARG HB2 H 1.816 0.022 . 306 32 44 ARG HB3 H 1.816 0.022 . 307 32 44 ARG HD2 H 3.132 0.019 . 308 32 44 ARG HD3 H 3.132 0.019 . 309 32 44 ARG HG2 H 1.607 0.017 . 310 32 44 ARG HG3 H 1.607 0.017 . 311 32 44 ARG CA C 59.766 0.046 . 312 32 44 ARG CB C 28.924 0.000 . 313 32 44 ARG CG C 26.861 0.111 . 314 32 44 ARG N N 122.006 0.069 . 315 33 45 ALA H H 8.421 0.012 . 316 33 45 ALA HA H 3.929 0.018 . 317 33 45 ALA HB H 1.229 0.012 . 318 33 45 ALA CA C 54.932 0.128 . 319 33 45 ALA CB C 18.413 0.057 . 320 33 45 ALA N N 120.220 0.091 . 321 34 46 GLU H H 7.086 0.009 . 322 34 46 GLU HA H 3.422 0.011 . 323 34 46 GLU HB2 H 2.177 0.042 . 324 34 46 GLU HB3 H 1.772 0.024 . 325 34 46 GLU HG2 H 1.939 0.011 . 326 34 46 GLU HG3 H 1.939 0.011 . 327 34 46 GLU CA C 58.963 0.048 . 328 34 46 GLU CB C 30.702 0.000 . 329 34 46 GLU CG C 37.616 0.068 . 330 34 46 GLU N N 115.901 0.057 . 331 35 47 TYR H H 8.620 0.008 . 332 35 47 TYR HA H 3.620 0.009 . 333 35 47 TYR HB2 H 3.146 0.007 . 334 35 47 TYR HB3 H 2.937 0.019 . 335 35 47 TYR HD1 H 6.787 0.008 . 336 35 47 TYR HD2 H 6.526 0.003 . 337 35 47 TYR CA C 62.042 0.040 . 338 35 47 TYR CB C 37.538 0.164 . 339 35 47 TYR N N 119.540 0.058 . 340 36 48 GLU H H 8.569 0.015 . 341 36 48 GLU HA H 3.284 0.012 . 342 36 48 GLU HB2 H 2.083 0.023 . 343 36 48 GLU HB3 H 1.878 0.011 . 344 36 48 GLU HG2 H 2.396 0.056 . 345 36 48 GLU HG3 H 2.396 0.056 . 346 36 48 GLU CA C 59.929 0.000 . 347 36 48 GLU CB C 28.609 0.173 . 348 36 48 GLU CG C 36.927 0.048 . 349 36 48 GLU N N 123.225 0.065 . 350 37 49 ILE H H 7.611 0.020 . 351 37 49 ILE HA H 3.287 0.015 . 352 37 49 ILE HB H 1.434 0.026 . 353 37 49 ILE HD1 H 0.360 0.019 . 354 37 49 ILE HG12 H 0.665 0.012 . 355 37 49 ILE HG13 H 0.569 0.018 . 356 37 49 ILE HG2 H 0.352 0.013 . 357 37 49 ILE CA C 65.429 0.094 . 358 37 49 ILE CB C 37.318 0.176 . 359 37 49 ILE CD1 C 13.392 0.000 . 360 37 49 ILE CG1 C 28.326 0.092 . 361 37 49 ILE CG2 C 16.271 0.056 . 362 37 49 ILE N N 117.901 0.050 . 363 38 50 LEU H H 8.349 0.013 . 364 38 50 LEU HA H 3.629 0.013 . 365 38 50 LEU HB2 H 1.388 0.017 . 366 38 50 LEU HB3 H 1.388 0.017 . 367 38 50 LEU HD1 H 0.534 0.014 . 368 38 50 LEU HD2 H 0.422 0.014 . 369 38 50 LEU HG H 1.263 0.044 . 370 38 50 LEU CA C 57.812 0.095 . 371 38 50 LEU CB C 41.049 0.019 . 372 38 50 LEU CD1 C 27.101 0.067 . 373 38 50 LEU CD2 C 22.230 0.080 . 374 38 50 LEU CG C 26.325 0.000 . 375 38 50 LEU N N 119.804 0.056 . 376 39 51 SER H H 8.239 0.008 . 377 39 51 SER HA H 3.350 0.031 . 378 39 51 SER HB2 H 2.936 0.021 . 379 39 51 SER HB3 H 2.936 0.021 . 380 39 51 SER CA C 61.599 0.099 . 381 39 51 SER CB C 63.500 0.192 . 382 39 51 SER N N 111.770 0.051 . 383 40 52 LEU H H 6.821 0.023 . 384 40 52 LEU HA H 3.855 0.010 . 385 40 52 LEU HB2 H 1.604 0.014 . 386 40 52 LEU HB3 H 1.335 0.013 . 387 40 52 LEU HD1 H 0.617 0.016 . 388 40 52 LEU HD2 H 0.346 0.019 . 389 40 52 LEU HG H 1.100 0.469 . 390 40 52 LEU CA C 57.724 0.097 . 391 40 52 LEU CB C 41.355 0.070 . 392 40 52 LEU CD1 C 22.743 0.067 . 393 40 52 LEU CG C 26.545 0.000 . 394 40 52 LEU N N 126.682 0.065 . 395 41 53 LEU H H 7.640 0.018 . 396 41 53 LEU HA H 3.829 0.011 . 397 41 53 LEU HB2 H 1.551 0.029 . 398 41 53 LEU HB3 H 1.551 0.029 . 399 41 53 LEU HD1 H 0.500 0.038 . 400 41 53 LEU HD2 H 0.414 0.029 . 401 41 53 LEU HG H 1.511 0.014 . 402 41 53 LEU CA C 58.177 0.112 . 403 41 53 LEU CB C 41.213 0.033 . 404 41 53 LEU CD1 C 22.470 0.087 . 405 41 53 LEU CG C 25.001 0.167 . 406 41 53 LEU N N 119.520 0.073 . 407 42 54 ILE H H 7.830 0.026 . 408 42 54 ILE HA H 3.391 0.016 . 409 42 54 ILE HB H 1.325 0.020 . 410 42 54 ILE HD1 H 0.108 0.014 . 411 42 54 ILE HG12 H 0.718 0.032 . 412 42 54 ILE HG13 H 0.694 0.028 . 413 42 54 ILE HG2 H 0.125 0.045 . 414 42 54 ILE CA C 64.366 0.056 . 415 42 54 ILE CB C 38.488 0.097 . 416 42 54 ILE CD1 C 15.878 0.068 . 417 42 54 ILE CG1 C 30.371 0.000 . 418 42 54 ILE CG2 C 17.229 0.000 . 419 42 54 ILE N N 115.741 0.038 . 420 43 55 SER H H 7.630 0.009 . 421 43 55 SER HA H 4.093 0.043 . 422 43 55 SER HB2 H 3.895 0.023 . 423 43 55 SER HB3 H 3.895 0.023 . 424 43 55 SER CA C 60.816 0.241 . 425 43 55 SER CB C 63.017 0.098 . 426 43 55 SER N N 116.186 0.047 . 427 44 56 LYS H H 7.000 0.021 . 428 44 56 LYS HA H 4.568 0.011 . 429 44 56 LYS HB2 H 1.677 0.029 . 430 44 56 LYS HB3 H 1.677 0.029 . 431 44 56 LYS HE2 H 2.344 0.041 . 432 44 56 LYS HE3 H 2.344 0.041 . 433 44 56 LYS HG2 H 1.166 0.013 . 434 44 56 LYS HG3 H 1.166 0.013 . 435 44 56 LYS CA C 54.524 0.000 . 436 44 56 LYS CB C 33.165 0.000 . 437 44 56 LYS CD C 28.634 0.000 . 438 44 56 LYS CE C 41.798 0.000 . 439 44 56 LYS CG C 24.528 0.080 . 440 44 56 LYS N N 123.867 0.053 . 441 45 57 LYS H H 7.687 0.012 . 442 45 57 LYS HA H 4.177 0.009 . 443 45 57 LYS HB2 H 1.865 0.011 . 444 45 57 LYS HB3 H 1.688 0.023 . 445 45 57 LYS HG2 H 1.218 0.018 . 446 45 57 LYS HG3 H 1.218 0.018 . 447 45 57 LYS CA C 58.629 0.127 . 448 45 57 LYS CB C 32.151 0.113 . 449 45 57 LYS CD C 28.963 0.000 . 450 45 57 LYS CG C 24.040 0.141 . 451 45 57 LYS N N 125.374 0.046 . 452 46 58 GLY H H 9.071 0.017 . 453 46 58 GLY HA2 H 4.203 0.021 . 454 46 58 GLY HA3 H 3.465 0.021 . 455 46 58 GLY CA C 45.722 0.116 . 456 46 58 GLY N N 116.148 0.055 . 457 47 59 TYR H H 8.043 0.009 . 458 47 59 TYR HA H 4.205 0.017 . 459 47 59 TYR HB2 H 2.770 0.006 . 460 47 59 TYR HB3 H 2.687 0.001 . 461 47 59 TYR HD1 H 6.269 0.070 . 462 47 59 TYR HD2 H 6.073 0.003 . 463 47 59 TYR CA C 57.477 0.045 . 464 47 59 TYR CB C 39.732 0.088 . 465 47 59 TYR N N 123.618 0.047 . 466 48 60 VAL H H 7.487 0.018 . 467 48 60 VAL HA H 3.789 0.020 . 468 48 60 VAL HB H 1.634 0.018 . 469 48 60 VAL HG1 H 0.714 0.021 . 470 48 60 VAL HG2 H 0.416 0.026 . 471 48 60 VAL CA C 62.081 0.154 . 472 48 60 VAL CB C 30.686 0.174 . 473 48 60 VAL CG1 C 22.408 0.014 . 474 48 60 VAL CG2 C 21.249 0.083 . 475 48 60 VAL N N 124.032 0.044 . 476 49 61 PHE H H 9.088 0.018 . 477 49 61 PHE HA H 4.544 0.010 . 478 49 61 PHE HB2 H 2.851 0.019 . 479 49 61 PHE HB3 H 2.851 0.019 . 480 49 61 PHE HD1 H 7.501 0.048 . 481 49 61 PHE HD2 H 7.195 0.046 . 482 49 61 PHE CA C 57.551 0.000 . 483 49 61 PHE CB C 40.962 0.096 . 484 49 61 PHE N N 129.195 0.062 . 485 50 62 SER H H 8.696 0.008 . 486 50 62 SER HA H 4.713 0.013 . 487 50 62 SER HB2 H 4.437 0.018 . 488 50 62 SER HB3 H 4.065 0.028 . 489 50 62 SER CA C 56.733 0.000 . 490 50 62 SER CB C 64.449 0.111 . 491 50 62 SER N N 119.270 0.042 . 492 51 63 ARG H H 8.750 0.007 . 493 51 63 ARG HA H 3.842 0.020 . 494 51 63 ARG HB2 H 1.777 0.025 . 495 51 63 ARG HB3 H 1.777 0.025 . 496 51 63 ARG HD2 H 3.121 0.018 . 497 51 63 ARG HD3 H 3.121 0.018 . 498 51 63 ARG HG2 H 1.466 0.011 . 499 51 63 ARG HG3 H 1.466 0.011 . 500 51 63 ARG CA C 60.757 0.025 . 501 51 63 ARG CB C 29.540 0.083 . 502 51 63 ARG CD C 43.153 0.079 . 503 51 63 ARG CG C 24.966 0.000 . 504 51 63 ARG N N 121.353 0.036 . 505 52 64 GLU H H 8.959 0.008 . 506 52 64 GLU HA H 3.952 0.022 . 507 52 64 GLU HB2 H 2.046 0.028 . 508 52 64 GLU HB3 H 1.881 0.008 . 509 52 64 GLU HG2 H 2.247 0.018 . 510 52 64 GLU HG3 H 2.247 0.018 . 511 52 64 GLU CA C 60.278 0.000 . 512 52 64 GLU CB C 28.451 0.000 . 513 52 64 GLU CG C 36.691 0.129 . 514 52 64 GLU N N 118.672 0.063 . 515 53 65 SER H H 8.127 0.009 . 516 53 65 SER HA H 4.226 0.004 . 517 53 65 SER HB2 H 4.065 0.000 . 518 53 65 SER HB3 H 4.065 0.000 . 519 53 65 SER CA C 61.919 0.000 . 520 53 65 SER CB C 63.134 0.000 . 521 53 65 SER N N 116.933 0.056 . 522 54 66 ILE H H 7.891 0.003 . 523 54 66 ILE HA H 3.304 0.025 . 524 54 66 ILE HB H 1.866 0.010 . 525 54 66 ILE HD1 H 0.544 0.018 . 526 54 66 ILE HG12 H 1.168 0.071 . 527 54 66 ILE HG13 H 1.009 0.021 . 528 54 66 ILE HG2 H 0.614 0.027 . 529 54 66 ILE CA C 64.506 0.279 . 530 54 66 ILE CD1 C 13.491 0.149 . 531 54 66 ILE CG1 C 29.208 0.000 . 532 54 66 ILE CG2 C 18.504 0.074 . 533 54 66 ILE N N 121.823 0.090 . 534 55 67 ALA H H 7.887 0.018 . 535 55 67 ALA HA H 3.796 0.012 . 536 55 67 ALA HB H 1.361 0.009 . 537 55 67 ALA CA C 55.013 0.099 . 538 55 67 ALA CB C 18.270 0.078 . 539 55 67 ALA N N 122.245 0.060 . 540 56 68 ILE H H 7.912 0.020 . 541 56 68 ILE HA H 3.743 0.020 . 542 56 68 ILE HB H 1.852 0.017 . 543 56 68 ILE HD1 H 0.811 0.037 . 544 56 68 ILE HG12 H 1.631 0.027 . 545 56 68 ILE HG13 H 1.130 0.023 . 546 56 68 ILE HG2 H 0.856 0.013 . 547 56 68 ILE CA C 63.726 0.111 . 548 56 68 ILE CB C 38.421 0.150 . 549 56 68 ILE CD1 C 13.215 0.075 . 550 56 68 ILE CG1 C 29.044 0.114 . 551 56 68 ILE CG2 C 17.228 0.098 . 552 56 68 ILE N N 117.692 0.045 . 553 57 69 GLU H H 7.805 0.010 . 554 57 69 GLU HA H 4.140 0.015 . 555 57 69 GLU HB2 H 2.107 0.011 . 556 57 69 GLU HB3 H 1.734 0.014 . 557 57 69 GLU HG2 H 2.275 0.023 . 558 57 69 GLU HG3 H 2.275 0.023 . 559 57 69 GLU CA C 57.197 0.000 . 560 57 69 GLU CB C 30.675 0.000 . 561 57 69 GLU CG C 35.794 0.092 . 562 57 69 GLU N N 118.830 0.037 . 563 58 70 SER H H 7.332 0.011 . 564 58 70 SER HA H 4.397 0.014 . 565 58 70 SER HB2 H 3.816 0.024 . 566 58 70 SER HB3 H 3.695 0.042 . 567 58 70 SER CA C 57.906 0.000 . 568 58 70 SER CB C 63.489 0.028 . 569 58 70 SER N N 115.347 0.049 . 570 59 71 GLU H H 8.713 0.006 . 571 59 71 GLU HA H 3.997 0.033 . 572 59 71 GLU HB2 H 1.978 0.009 . 573 59 71 GLU HB3 H 1.978 0.009 . 574 59 71 GLU HG2 H 2.196 0.005 . 575 59 71 GLU HG3 H 2.196 0.005 . 576 59 71 GLU CA C 58.607 0.000 . 577 59 71 GLU CB C 29.830 0.152 . 578 59 71 GLU CG C 36.154 0.109 . 579 59 71 GLU N N 128.150 0.062 . 580 60 72 SER H H 9.799 0.021 . 581 60 72 SER HA H 4.239 0.009 . 582 60 72 SER HB2 H 3.719 0.021 . 583 60 72 SER HB3 H 3.719 0.021 . 584 60 72 SER CA C 59.810 0.072 . 585 60 72 SER CB C 63.024 0.061 . 586 60 72 SER N N 116.680 0.056 . 587 61 73 ILE H H 7.287 0.022 . 588 61 73 ILE HA H 4.039 0.015 . 589 61 73 ILE HB H 1.780 0.020 . 590 61 73 ILE HD1 H 0.627 0.019 . 591 61 73 ILE HG12 H 1.293 0.022 . 592 61 73 ILE HG13 H 0.993 0.022 . 593 61 73 ILE HG2 H 0.703 0.016 . 594 61 73 ILE CA C 59.647 0.066 . 595 61 73 ILE CB C 38.103 0.217 . 596 61 73 ILE CD1 C 12.556 0.095 . 597 61 73 ILE CG1 C 26.920 0.077 . 598 61 73 ILE CG2 C 17.070 0.063 . 599 61 73 ILE N N 122.183 0.055 . 600 62 74 ASN H H 8.473 0.027 . 601 62 74 ASN N N 126.509 0.077 . 602 63 75 PRO HA H 4.176 0.015 . 603 63 75 PRO HB2 H 2.225 0.011 . 604 63 75 PRO HB3 H 1.929 0.011 . 605 63 75 PRO HD2 H 3.793 0.040 . 606 63 75 PRO HD3 H 3.793 0.040 . 607 63 75 PRO HG2 H 1.915 0.007 . 608 63 75 PRO HG3 H 1.915 0.007 . 609 63 75 PRO CA C 64.479 0.000 . 610 63 75 PRO CB C 32.123 0.138 . 611 63 75 PRO CG C 27.293 0.012 . 612 64 76 GLU H H 8.277 0.024 . 613 64 76 GLU HA H 4.205 0.009 . 614 64 76 GLU HB2 H 2.029 0.008 . 615 64 76 GLU HB3 H 1.847 0.018 . 616 64 76 GLU HG2 H 2.175 0.003 . 617 64 76 GLU HG3 H 2.175 0.003 . 618 64 76 GLU CA C 56.665 0.120 . 619 64 76 GLU CB C 29.354 0.057 . 620 64 76 GLU CG C 36.232 0.118 . 621 64 76 GLU N N 118.080 0.047 . 622 65 77 SER H H 7.892 0.006 . 623 65 77 SER HA H 4.365 0.031 . 624 65 77 SER HB2 H 3.816 0.015 . 625 65 77 SER HB3 H 3.816 0.015 . 626 65 77 SER CA C 58.579 0.099 . 627 65 77 SER CB C 63.660 0.000 . 628 65 77 SER N N 116.306 0.046 . 629 66 78 SER H H 8.179 0.012 . 630 66 78 SER HA H 4.231 0.015 . 631 66 78 SER HB2 H 3.900 0.030 . 632 66 78 SER HB3 H 3.900 0.030 . 633 66 78 SER CA C 59.129 0.051 . 634 66 78 SER CB C 63.541 0.055 . 635 66 78 SER N N 118.281 0.062 . 636 67 79 ASN H H 8.635 0.029 . 637 67 79 ASN HA H 4.315 0.028 . 638 67 79 ASN HB2 H 2.746 0.026 . 639 67 79 ASN HB3 H 2.746 0.026 . 640 67 79 ASN CA C 55.699 0.136 . 641 67 79 ASN CB C 37.369 0.146 . 642 67 79 ASN N N 121.705 0.125 . 643 68 80 LYS H H 8.003 0.021 . 644 68 80 LYS HA H 4.170 0.018 . 645 68 80 LYS HB2 H 1.756 0.021 . 646 68 80 LYS HB3 H 1.756 0.021 . 647 68 80 LYS HG2 H 1.385 0.034 . 648 68 80 LYS HG3 H 1.385 0.034 . 649 68 80 LYS CA C 57.773 0.150 . 650 68 80 LYS CB C 32.438 0.137 . 651 68 80 LYS CD C 28.672 0.000 . 652 68 80 LYS CE C 42.210 0.000 . 653 68 80 LYS CG C 24.750 0.137 . 654 68 80 LYS N N 119.824 0.044 . 655 69 81 SER H H 8.014 0.006 . 656 69 81 SER HA H 4.135 0.026 . 657 69 81 SER HB2 H 3.874 0.039 . 658 69 81 SER HB3 H 3.874 0.039 . 659 69 81 SER CA C 60.698 0.001 . 660 69 81 SER CB C 62.927 0.070 . 661 69 81 SER N N 115.686 0.044 . 662 70 82 ILE H H 7.894 0.010 . 663 70 82 ILE HA H 3.525 0.013 . 664 70 82 ILE HB H 2.003 0.048 . 665 70 82 ILE HD1 H 0.734 0.044 . 666 70 82 ILE HG12 H 1.588 0.025 . 667 70 82 ILE HG13 H 1.218 0.016 . 668 70 82 ILE HG2 H 0.807 0.012 . 669 70 82 ILE CA C 63.819 0.097 . 670 70 82 ILE CB C 36.766 0.182 . 671 70 82 ILE CD1 C 12.695 0.058 . 672 70 82 ILE CG1 C 28.654 0.141 . 673 70 82 ILE CG2 C 17.549 0.114 . 674 70 82 ILE N N 122.381 0.078 . 675 71 83 ASP H H 7.958 0.014 . 676 71 83 ASP HA H 4.158 0.026 . 677 71 83 ASP HB2 H 2.762 0.006 . 678 71 83 ASP HB3 H 2.640 0.019 . 679 71 83 ASP CA C 57.905 0.103 . 680 71 83 ASP CB C 39.742 0.150 . 681 71 83 ASP N N 120.403 0.099 . 682 72 84 VAL H H 7.808 0.022 . 683 72 84 VAL HA H 3.635 0.025 . 684 72 84 VAL HB H 2.126 0.017 . 685 72 84 VAL HG1 H 1.002 0.011 . 686 72 84 VAL HG2 H 0.849 0.017 . 687 72 84 VAL CA C 66.010 0.113 . 688 72 84 VAL CB C 31.737 0.090 . 689 72 84 VAL CG1 C 22.397 0.106 . 690 72 84 VAL CG2 C 20.723 0.091 . 691 72 84 VAL N N 121.909 0.043 . 692 73 85 ILE H H 7.699 0.010 . 693 73 85 ILE HA H 3.577 0.015 . 694 73 85 ILE HB H 1.683 0.040 . 695 73 85 ILE HD1 H 0.614 0.015 . 696 73 85 ILE HG12 H 1.610 0.016 . 697 73 85 ILE HG13 H 0.995 0.029 . 698 73 85 ILE HG2 H 0.703 0.015 . 699 73 85 ILE CA C 64.875 0.153 . 700 73 85 ILE CB C 37.605 0.000 . 701 73 85 ILE CD1 C 13.919 0.076 . 702 73 85 ILE CG1 C 28.464 0.000 . 703 73 85 ILE CG2 C 18.523 0.156 . 704 73 85 ILE N N 122.944 0.048 . 705 74 86 ILE H H 8.460 0.013 . 706 74 86 ILE HA H 3.420 0.015 . 707 74 86 ILE HB H 1.793 0.017 . 708 74 86 ILE HD1 H 0.267 0.034 . 709 74 86 ILE HG12 H 0.984 0.018 . 710 74 86 ILE HG13 H 0.344 0.036 . 711 74 86 ILE HG2 H 0.273 0.011 . 712 74 86 ILE CA C 62.727 0.149 . 713 74 86 ILE CB C 34.322 0.107 . 714 74 86 ILE CD1 C 9.169 0.000 . 715 74 86 ILE CG1 C 26.967 0.119 . 716 74 86 ILE CG2 C 16.135 0.035 . 717 74 86 ILE N N 121.357 0.051 . 718 75 87 GLY H H 7.982 0.014 . 719 75 87 GLY HA2 H 3.857 0.037 . 720 75 87 GLY HA3 H 3.857 0.037 . 721 75 87 GLY CA C 47.573 0.000 . 722 75 87 GLY N N 108.484 0.042 . 723 76 88 ARG H H 7.765 0.010 . 724 76 88 ARG HA H 4.031 0.016 . 725 76 88 ARG HB2 H 2.036 0.005 . 726 76 88 ARG HB3 H 1.768 0.046 . 727 76 88 ARG HD2 H 3.120 0.004 . 728 76 88 ARG HD3 H 3.120 0.004 . 729 76 88 ARG HG2 H 3.222 0.000 . 730 76 88 ARG HG3 H 3.222 0.000 . 731 76 88 ARG CA C 59.151 0.000 . 732 76 88 ARG CB C 29.624 0.000 . 733 76 88 ARG CD C 43.174 0.018 . 734 76 88 ARG CG C 27.627 0.000 . 735 76 88 ARG N N 124.127 0.024 . 736 77 89 LEU H H 8.643 0.021 . 737 77 89 LEU HA H 3.787 0.013 . 738 77 89 LEU HB2 H 1.982 0.010 . 739 77 89 LEU HB3 H 1.118 0.016 . 740 77 89 LEU HD1 H 0.726 0.022 . 741 77 89 LEU HD2 H 0.683 0.016 . 742 77 89 LEU HG H 1.648 0.022 . 743 77 89 LEU CA C 57.906 0.037 . 744 77 89 LEU CB C 42.924 0.047 . 745 77 89 LEU CD1 C 24.764 0.055 . 746 77 89 LEU CD2 C 25.195 0.045 . 747 77 89 LEU CG C 27.398 0.174 . 748 77 89 LEU N N 121.248 0.052 . 749 78 90 ARG H H 8.914 0.007 . 750 78 90 ARG HA H 3.995 0.013 . 751 78 90 ARG HB2 H 2.109 0.026 . 752 78 90 ARG HB3 H 1.677 0.021 . 753 78 90 ARG HD2 H 3.717 0.000 . 754 78 90 ARG HD3 H 3.717 0.000 . 755 78 90 ARG CA C 60.275 0.011 . 756 78 90 ARG CB C 31.152 0.058 . 757 78 90 ARG CD C 44.099 0.000 . 758 78 90 ARG CG C 29.478 0.000 . 759 78 90 ARG N N 118.266 0.053 . 760 79 91 SER H H 7.879 0.012 . 761 79 91 SER HA H 4.038 0.023 . 762 79 91 SER CA C 62.017 0.189 . 763 79 91 SER CB C 62.760 0.000 . 764 79 91 SER N N 114.648 0.053 . 765 80 92 LYS H H 7.391 0.008 . 766 80 92 LYS HA H 4.260 0.010 . 767 80 92 LYS HB2 H 1.755 0.012 . 768 80 92 LYS HB3 H 1.622 0.003 . 769 80 92 LYS HG2 H 1.298 0.012 . 770 80 92 LYS HG3 H 1.298 0.012 . 771 80 92 LYS CA C 58.566 0.000 . 772 80 92 LYS CB C 34.222 0.000 . 773 80 92 LYS CD C 30.019 0.000 . 774 80 92 LYS CG C 26.672 0.204 . 775 80 92 LYS N N 120.005 0.045 . 776 81 93 ILE H H 7.598 0.012 . 777 81 93 ILE HA H 4.363 0.018 . 778 81 93 ILE HB H 1.906 0.021 . 779 81 93 ILE HD1 H 0.696 0.013 . 780 81 93 ILE HG12 H 1.409 0.019 . 781 81 93 ILE HG13 H 1.239 0.021 . 782 81 93 ILE HG2 H 0.802 0.021 . 783 81 93 ILE CA C 62.249 0.130 . 784 81 93 ILE CB C 40.625 0.077 . 785 81 93 ILE CD1 C 14.569 0.124 . 786 81 93 ILE CG1 C 26.958 0.131 . 787 81 93 ILE CG2 C 17.377 0.052 . 788 81 93 ILE N N 112.821 0.046 . 789 82 94 GLU H H 8.227 0.007 . 790 82 94 GLU HA H 4.665 0.023 . 791 82 94 GLU HB2 H 1.845 0.013 . 792 82 94 GLU HB3 H 1.642 0.030 . 793 82 94 GLU CA C 54.816 0.000 . 794 82 94 GLU CB C 29.287 0.142 . 795 82 94 GLU CG C 36.433 0.000 . 796 82 94 GLU N N 118.040 0.056 . 797 83 95 LYS H H 9.055 0.013 . 798 83 95 LYS HA H 4.040 0.012 . 799 83 95 LYS HB2 H 1.738 0.024 . 800 83 95 LYS HB3 H 1.738 0.024 . 801 83 95 LYS HE2 H 2.943 0.034 . 802 83 95 LYS HE3 H 2.943 0.034 . 803 83 95 LYS HG2 H 1.433 0.009 . 804 83 95 LYS HG3 H 1.433 0.009 . 805 83 95 LYS CA C 58.751 0.000 . 806 83 95 LYS CB C 31.781 0.021 . 807 83 95 LYS CD C 28.732 0.000 . 808 83 95 LYS CE C 41.912 0.000 . 809 83 95 LYS CG C 24.955 0.179 . 810 83 95 LYS N N 124.462 0.055 . 811 84 96 ASN H H 8.429 0.008 . 812 84 96 ASN N N 113.853 0.069 . 813 85 97 PRO HA H 3.713 0.017 . 814 85 97 PRO HB2 H 2.001 0.025 . 815 85 97 PRO HB3 H 2.001 0.025 . 816 85 97 PRO CA C 64.822 0.043 . 817 85 97 PRO CB C 32.442 0.060 . 818 85 97 PRO CG C 27.437 0.000 . 819 86 98 LYS H H 7.382 0.006 . 820 86 98 LYS HA H 4.136 0.013 . 821 86 98 LYS HB2 H 1.906 0.033 . 822 86 98 LYS HB3 H 1.752 0.030 . 823 86 98 LYS HE2 H 2.915 0.014 . 824 86 98 LYS HE3 H 2.915 0.014 . 825 86 98 LYS HG2 H 1.359 0.026 . 826 86 98 LYS HG3 H 1.359 0.026 . 827 86 98 LYS CA C 56.778 0.078 . 828 86 98 LYS CB C 32.327 0.000 . 829 86 98 LYS CD C 28.498 0.000 . 830 86 98 LYS CE C 42.003 0.099 . 831 86 98 LYS CG C 25.054 0.272 . 832 86 98 LYS N N 113.510 0.034 . 833 87 99 GLN H H 7.610 0.006 . 834 87 99 GLN N N 119.811 0.060 . 835 88 100 PRO HA H 3.979 0.033 . 836 88 100 PRO HB2 H 2.019 0.014 . 837 88 100 PRO HB3 H 2.019 0.014 . 838 88 100 PRO CA C 63.697 0.066 . 839 88 100 PRO CB C 33.024 0.086 . 840 88 100 PRO CG C 27.434 0.000 . 841 89 101 GLN H H 10.011 0.017 . 842 89 101 GLN HA H 4.260 0.015 . 843 89 101 GLN HB2 H 1.686 0.011 . 844 89 101 GLN HB3 H 1.484 0.021 . 845 89 101 GLN HG2 H 2.014 0.018 . 846 89 101 GLN HG3 H 2.014 0.018 . 847 89 101 GLN CA C 55.598 0.118 . 848 89 101 GLN CB C 32.017 0.135 . 849 89 101 GLN CG C 33.489 0.139 . 850 89 101 GLN N N 120.579 0.040 . 851 90 102 TYR H H 9.974 0.007 . 852 90 102 TYR HA H 5.541 0.012 . 853 90 102 TYR HB2 H 3.026 0.033 . 854 90 102 TYR HB3 H 3.026 0.033 . 855 90 102 TYR HD1 H 7.539 0.000 . 856 90 102 TYR HD2 H 7.281 0.002 . 857 90 102 TYR CA C 59.054 0.050 . 858 90 102 TYR CB C 39.259 0.072 . 859 90 102 TYR N N 122.517 0.055 . 860 91 103 ILE H H 8.755 0.017 . 861 91 103 ILE HA H 4.556 0.015 . 862 91 103 ILE HB H 1.713 0.021 . 863 91 103 ILE HD1 H 0.573 0.056 . 864 91 103 ILE HG12 H 1.654 0.022 . 865 91 103 ILE HG13 H 1.635 0.024 . 866 91 103 ILE HG2 H 0.579 0.036 . 867 91 103 ILE CA C 60.405 0.146 . 868 91 103 ILE CB C 37.185 0.054 . 869 91 103 ILE CD1 C 14.157 0.000 . 870 91 103 ILE CG1 C 28.052 0.105 . 871 91 103 ILE CG2 C 17.590 0.091 . 872 91 103 ILE N N 118.207 0.037 . 873 92 104 ILE H H 9.141 0.166 . 874 92 104 ILE HA H 4.199 0.013 . 875 92 104 ILE HB H 1.720 0.011 . 876 92 104 ILE HD1 H 0.743 0.024 . 877 92 104 ILE HG12 H 1.290 0.027 . 878 92 104 ILE HG13 H 1.132 0.023 . 879 92 104 ILE HG2 H 0.742 0.016 . 880 92 104 ILE CA C 58.592 0.116 . 881 92 104 ILE CB C 39.266 0.075 . 882 92 104 ILE CD1 C 10.152 0.000 . 883 92 104 ILE CG1 C 26.628 0.078 . 884 92 104 ILE CG2 C 17.148 0.102 . 885 92 104 ILE N N 131.354 2.366 . 886 93 105 SER H H 9.048 0.018 . 887 93 105 SER HA H 4.404 0.011 . 888 93 105 SER HB2 H 3.738 0.015 . 889 93 105 SER HB3 H 3.738 0.015 . 890 93 105 SER CA C 58.231 0.133 . 891 93 105 SER CB C 63.618 0.044 . 892 93 105 SER N N 122.876 0.061 . 893 94 106 VAL H H 8.199 0.032 . 894 94 106 VAL HA H 3.954 0.011 . 895 94 106 VAL HB H 1.385 0.017 . 896 94 106 VAL HG1 H 0.710 0.019 . 897 94 106 VAL HG2 H 0.641 0.016 . 898 94 106 VAL CA C 61.480 0.082 . 899 94 106 VAL CB C 31.367 0.183 . 900 94 106 VAL CG1 C 20.785 0.062 . 901 94 106 VAL CG2 C 20.037 0.176 . 902 94 106 VAL N N 128.189 0.049 . 903 95 107 ARG H H 8.583 0.017 . 904 95 107 ARG HA H 4.507 0.006 . 905 95 107 ARG HB2 H 2.988 0.028 . 906 95 107 ARG HB3 H 2.988 0.028 . 907 95 107 ARG CA C 56.296 0.151 . 908 95 107 ARG CB C 30.158 0.076 . 909 95 107 ARG N N 127.291 0.079 . 910 96 108 GLY H H 8.400 0.019 . 911 96 108 GLY HA2 H 4.005 0.017 . 912 96 108 GLY HA3 H 3.735 0.017 . 913 96 108 GLY CA C 45.282 0.071 . 914 96 108 GLY N N 111.591 0.041 . 915 97 109 ILE H H 8.034 0.017 . 916 97 109 ILE HA H 4.227 0.016 . 917 97 109 ILE HB H 1.477 0.012 . 918 97 109 ILE HD1 H 0.635 0.020 . 919 97 109 ILE HG12 H 1.230 0.018 . 920 97 109 ILE HG13 H 0.915 0.021 . 921 97 109 ILE HG2 H 0.647 0.024 . 922 97 109 ILE CA C 61.965 0.094 . 923 97 109 ILE CB C 40.380 0.071 . 924 97 109 ILE CD1 C 12.773 0.329 . 925 97 109 ILE CG1 C 26.582 0.027 . 926 97 109 ILE CG2 C 17.636 0.127 . 927 97 109 ILE N N 117.755 0.034 . 928 98 110 GLY H H 7.447 0.014 . 929 98 110 GLY HA2 H 4.417 0.015 . 930 98 110 GLY HA3 H 3.355 0.019 . 931 98 110 GLY CA C 45.977 0.067 . 932 98 110 GLY N N 106.805 0.046 . 933 99 111 TYR H H 8.739 0.020 . 934 99 111 TYR HA H 5.517 0.009 . 935 99 111 TYR HB2 H 2.725 0.015 . 936 99 111 TYR HB3 H 2.212 0.011 . 937 99 111 TYR HD1 H 6.714 0.031 . 938 99 111 TYR HD2 H 6.445 0.042 . 939 99 111 TYR CA C 57.042 0.080 . 940 99 111 TYR CB C 44.241 0.049 . 941 99 111 TYR N N 122.743 0.043 . 942 100 112 LYS H H 8.815 0.007 . 943 100 112 LYS HA H 5.127 0.007 . 944 100 112 LYS HB2 H 1.446 0.015 . 945 100 112 LYS HB3 H 1.325 0.023 . 946 100 112 LYS HE2 H 2.527 0.009 . 947 100 112 LYS HE3 H 2.527 0.009 . 948 100 112 LYS HG2 H 0.942 0.018 . 949 100 112 LYS HG3 H 0.942 0.018 . 950 100 112 LYS CA C 53.957 0.015 . 951 100 112 LYS CB C 38.167 0.122 . 952 100 112 LYS CD C 29.724 0.000 . 953 100 112 LYS CE C 42.207 0.000 . 954 100 112 LYS CG C 24.102 0.141 . 955 100 112 LYS N N 117.169 0.048 . 956 101 113 LEU H H 9.457 0.023 . 957 101 113 LEU HA H 5.579 0.011 . 958 101 113 LEU HB2 H 1.682 0.015 . 959 101 113 LEU HB3 H 1.099 0.019 . 960 101 113 LEU HD1 H 0.571 0.018 . 961 101 113 LEU HD2 H 0.452 0.038 . 962 101 113 LEU HG H 1.452 0.017 . 963 101 113 LEU CA C 52.761 0.072 . 964 101 113 LEU CB C 45.980 0.042 . 965 101 113 LEU CD1 C 24.923 0.065 . 966 101 113 LEU CD2 C 24.938 0.000 . 967 101 113 LEU CG C 27.814 0.122 . 968 101 113 LEU N N 125.085 0.048 . 969 102 114 GLU H H 9.371 0.019 . 970 102 114 GLU HA H 4.600 0.020 . 971 102 114 GLU HB2 H 2.027 0.005 . 972 102 114 GLU HB3 H 1.744 0.019 . 973 102 114 GLU HG2 H 2.113 0.005 . 974 102 114 GLU HG3 H 2.113 0.005 . 975 102 114 GLU CA C 55.043 0.108 . 976 102 114 GLU CB C 33.200 0.081 . 977 102 114 GLU CG C 35.970 0.042 . 978 102 114 GLU N N 127.920 0.054 . 979 103 115 TYR H H 7.094 0.006 . 980 103 115 TYR N N 120.668 0.050 . stop_ save_