data_6254 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for I14A mutant of histidine-containing phosphocarrier protein from Staphylococcus carnosus ; _BMRB_accession_number 6254 _BMRB_flat_file_name bmr6254.str _Entry_type original _Submission_date 2004-06-27 _Accession_date 2004-06-28 _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 Moglich Andreas . . 2 Koch Brigitte . . 3 Hengstenberg Wolfgang . . 4 Brunner Eike . . 5 Kalbitzer 'Hans Robert' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 482 "13C chemical shifts" 269 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-01-14 original author . stop_ _Original_release_date 2005-01-14 save_ ############################# # Citation for this entry # ############################# save_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the active-centre mutant I14A of the histidine-containing phosphocarrier protein from Staphylococcus carnosus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15606769 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Moglich Andreas . . 2 Koch Brigitte . . 3 Gronwald W. . . 4 Hengstenberg Wolfgang . . 5 Brunner Eike . . 6 Kalbitzer 'Hans Robert' . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 271 _Journal_issue 23-24 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4815 _Page_last 4824 _Year 2004 _Details . loop_ _Keyword 'NMR structure' 'mutant protein' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Gorler Adrian, Hengstenberg Wolfgang, Kravanja M., Beneicke W., Maurer Till, Kalbitzer "Hans Robert" Appl. Magn. Reson. 1999 17, 465-480 ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ save_ref_2 _Saveframe_category citation _Citation_full ; Kalbitzer HR, Gorler A, Li H, Dubovskii PV, Hengstenberg W, Kowolik C, Yamada H, Akasaka K. Protein Sci. 693-703 Protein Sci. 2000 Apr;9(4):693-703. ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10794411 _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HPr monomer' _Abbreviation_common HPr _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HPr $HPr_I14A_from_S._carnosus stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HPr_I14A_from_S._carnosus _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'HPrI14A from S. carnosus' _Abbreviation_common HPr _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; MEQQSYTIIDETGAHARPAT MLVQTASKFDSDIQLEYNGK KVNLKSIMGVMSLGVGKDAE ITIYADGSDEADAIQAITDV LSKEGLTE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 GLN 4 GLN 5 SER 6 TYR 7 THR 8 ILE 9 ILE 10 ASP 11 GLU 12 THR 13 GLY 14 ALA 15 HIS 16 ALA 17 ARG 18 PRO 19 ALA 20 THR 21 MET 22 LEU 23 VAL 24 GLN 25 THR 26 ALA 27 SER 28 LYS 29 PHE 30 ASP 31 SER 32 ASP 33 ILE 34 GLN 35 LEU 36 GLU 37 TYR 38 ASN 39 GLY 40 LYS 41 LYS 42 VAL 43 ASN 44 LEU 45 LYS 46 SER 47 ILE 48 MET 49 GLY 50 VAL 51 MET 52 SER 53 LEU 54 GLY 55 VAL 56 GLY 57 LYS 58 ASP 59 ALA 60 GLU 61 ILE 62 THR 63 ILE 64 TYR 65 ALA 66 ASP 67 GLY 68 SER 69 ASP 70 GLU 71 ALA 72 ASP 73 ALA 74 ILE 75 GLN 76 ALA 77 ILE 78 THR 79 ASP 80 VAL 81 LEU 82 SER 83 LYS 84 GLU 85 GLY 86 LEU 87 THR 88 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1QR5 "Solution Structure Of Histidine Containing Protein (Hpr) From Staphylococcus Carnosus" 100.00 88 98.86 98.86 3.60e-54 PDB 1TXE "Solution Structure Of The Active-Centre Mutant Ile14ala Of The Histidine-Containing Phosphocarrier Protein (Hpr) From Staphyloc" 100.00 88 100.00 100.00 4.20e-55 EMBL CAA43175 "Histidine-containing protein (HPr) [Staphylococcus carnosus]" 100.00 88 98.86 98.86 3.60e-54 EMBL CAL27615 "phosphocarrier protein HPR [Staphylococcus carnosus subsp. carnosus TM300]" 100.00 88 98.86 98.86 3.60e-54 GB AAA26663 "ptsH, partial [Staphylococcus carnosus]" 52.27 46 100.00 100.00 1.90e-21 GB EKS26159 "phosphocarrier protein HPr [Staphylococcus simulans ACS-120-V-Sch1]" 98.86 88 97.70 98.85 6.96e-53 GB ERS92838 "phosphocarrier protein HPr [Staphylococcus simulans UMC-CNS-990]" 98.86 88 97.70 98.85 6.96e-53 REF WP_002480512 "phosphocarrier protein HPr [Staphylococcus simulans]" 98.86 88 97.70 98.85 6.96e-53 REF WP_015899958 "phosphocarrier protein HPr [Staphylococcus carnosus]" 100.00 88 98.86 98.86 3.60e-54 REF YP_002633800 "phosphocarrier protein HPr [Staphylococcus carnosus subsp. carnosus TM300]" 100.00 88 98.86 98.86 3.60e-54 SP P23534 "RecName: Full=Phosphocarrier protein HPr; AltName: Full=Histidine-containing protein [Staphylococcus carnosus]" 100.00 88 98.86 98.86 3.60e-54 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HPr_I14A_from_S._carnosus 'Staphylococcus carnosus' 1281 Bacteria . Staphylococcus carnosus 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 $HPr_I14A_from_S._carnosus 'recombinant technology' 'Escherichia coli' Escherichia coli . . 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 $HPr_I14A_from_S._carnosus 1.7 mM [U-15N] 'potassium phosphate' 20 mM . 'potassium chloride' 100 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HPr_I14A_from_S._carnosus 1.5 mM '[U-13C; U-15N]' 'potassium phosphate' 20 mM . 'potassium chloride' 100 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ save_Bruker_DMX_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_Bruker_DMX_800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D-TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-TOCSY _Sample_label . save_ save_HCCH-TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _Sample_label . save_ save_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.14 . pH temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 DSS H 1 protons ppm 0 internal direct . . . DSS C 13 carbon ppm 0 internal indirect . . . DSS N 15 nitrogen ppm 0 internal indirect . . . 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_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 2D-TOCSY HCCH-TOCSY HSQC HNCA HNCO CBCA(CO)NH stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name HPr _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 MET HA H 4.746 0.01 1 2 . 1 MET HB2 H 2.133 0.01 2 3 . 1 MET HB3 H 1.614 0.01 2 4 . 1 MET HG2 H 2.56 0.01 2 5 . 1 MET HG3 H 2.228 0.01 2 6 . 1 MET HE H 2.061 0.01 1 7 . 1 MET C C 172.4 0.05 1 8 . 1 MET CA C 54.95 0.05 1 9 . 1 MET CB C 33.78 0.05 1 10 . 2 GLU H H 9.367 0.01 1 11 . 2 GLU HA H 4.769 0.01 1 12 . 2 GLU HB2 H 1.615 0.01 2 13 . 2 GLU HB3 H 2.104 0.01 2 14 . 2 GLU HG2 H 2.331 0.01 2 15 . 2 GLU HG3 H 2.574 0.01 2 16 . 2 GLU C C 173.94 0.05 1 17 . 2 GLU CA C 54.7 0.05 1 18 . 2 GLU CB C 34.32 0.05 1 19 . 2 GLU N N 127.56 0.05 1 20 . 3 GLN H H 8.785 0.01 1 21 . 3 GLN HA H 5.722 0.01 1 22 . 3 GLN HB2 H 1.883 0.01 2 23 . 3 GLN HB3 H 1.48 0.01 2 24 . 3 GLN HG2 H 2.041 0.01 1 25 . 3 GLN HG3 H 2.041 0.01 1 26 . 3 GLN HE21 H 7.44 0.01 2 27 . 3 GLN HE22 H 6.793 0.01 2 28 . 3 GLN C C 174.23 0.05 1 29 . 3 GLN CA C 53.4 0.05 1 30 . 3 GLN CB C 34.69 0.05 1 31 . 3 GLN N N 118.74 0.05 1 32 . 3 GLN NE2 N 111.64 0.05 1 33 . 4 GLN H H 8.59 0.01 1 34 . 4 GLN HA H 4.321 0.01 1 35 . 4 GLN HB2 H 1.685 0.01 2 36 . 4 GLN HB3 H 1.929 0.01 2 37 . 4 GLN HG2 H 1.96 0.01 2 38 . 4 GLN HG3 H 2.599 0.01 2 39 . 4 GLN HE21 H 7.453 0.01 2 40 . 4 GLN HE22 H 6.688 0.01 2 41 . 4 GLN C C 173 0.05 1 42 . 4 GLN CA C 55.43 0.05 1 43 . 4 GLN CB C 32.88 0.05 1 44 . 4 GLN N N 121.6 0.05 1 45 . 4 GLN NE2 N 112.85 0.05 1 46 . 5 SER H H 8.218 0.01 1 47 . 5 SER HA H 5.638 0.01 1 48 . 5 SER HB2 H 3.962 0.01 2 49 . 5 SER HB3 H 3.538 0.01 2 50 . 5 SER C C 172.744 0.05 1 51 . 5 SER CA C 57.549 0.05 1 52 . 5 SER CB C 65.121 0.05 1 53 . 5 SER N N 120.64 0.05 1 54 . 6 TYR H H 9.013 0.01 1 55 . 6 TYR HA H 4.871 0.01 1 56 . 6 TYR HB2 H 2.958 0.01 2 57 . 6 TYR HB3 H 2.313 0.01 2 58 . 6 TYR HD1 H 6.863 0.01 1 59 . 6 TYR HD2 H 6.863 0.01 1 60 . 6 TYR HE1 H 6.562 0.01 1 61 . 6 TYR HE2 H 6.562 0.01 1 62 . 6 TYR C C 174.796 0.05 1 63 . 6 TYR CA C 56.417 0.05 1 64 . 6 TYR CB C 42.92 0.05 1 65 . 6 TYR N N 119.477 0.05 1 66 . 7 THR H H 8.591 0.01 1 67 . 7 THR HA H 5.167 0.01 1 68 . 7 THR HB H 3.903 0.01 1 69 . 7 THR HG2 H 1.084 0.01 1 70 . 7 THR C C 174.169 0.05 1 71 . 7 THR CA C 61.695 0.05 1 72 . 7 THR CB C 69.929 0.05 1 73 . 7 THR CG2 C 20.7 0.05 1 74 . 7 THR N N 118.447 0.05 1 75 . 8 ILE H H 9.06 0.01 1 76 . 8 ILE HA H 4.668 0.01 1 77 . 8 ILE HB H 2.282 0.01 1 78 . 8 ILE HG12 H 1.542 0.01 2 79 . 8 ILE HG13 H 1.145 0.01 2 80 . 8 ILE HG2 H 0.88 0.01 1 81 . 8 ILE HD1 H 0.544 0.01 1 82 . 8 ILE C C 177.377 0.05 1 83 . 8 ILE CA C 58.011 0.05 1 84 . 8 ILE CB C 36.258 0.05 1 85 . 8 ILE CD1 C 8.3 0.05 1 86 . 8 ILE N N 128.218 0.05 1 87 . 9 ILE H H 8.658 0.01 1 88 . 9 ILE HA H 4.622 0.01 1 89 . 9 ILE HB H 2.118 0.01 1 90 . 9 ILE HG12 H 1.255 0.01 2 91 . 9 ILE HG13 H 0.944 0.01 2 92 . 9 ILE HG2 H 0.872 0.01 1 93 . 9 ILE HD1 H 0.742 0.01 1 94 . 9 ILE C C 175.48 0.05 1 95 . 9 ILE CA C 60.787 0.05 1 96 . 9 ILE CB C 39.467 0.05 1 97 . 9 ILE CG1 C 17.9 0.05 1 98 . 9 ILE N N 121.639 0.05 1 99 . 10 ASP H H 7.322 0.01 1 100 . 10 ASP HA H 4.652 0.01 1 101 . 10 ASP HB2 H 2.674 0.01 2 102 . 10 ASP HB3 H 2.641 0.01 2 103 . 10 ASP C C 175.107 0.05 1 104 . 10 ASP CA C 53.697 0.05 1 105 . 10 ASP CB C 43.951 0.05 1 106 . 10 ASP N N 121.669 0.05 1 107 . 11 GLU H H 8.929 0.01 1 108 . 11 GLU HA H 4.768 0.01 1 109 . 11 GLU HB2 H 1.953 0.01 2 110 . 11 GLU HB3 H 2.069 0.01 2 111 . 11 GLU HG2 H 2.304 0.01 1 112 . 11 GLU HG3 H 2.304 0.01 1 113 . 11 GLU C C 177.159 0.05 1 114 . 11 GLU CA C 57.021 0.05 1 115 . 11 GLU CB C 30.939 0.05 1 116 . 11 GLU N N 122.27 0.05 1 117 . 12 THR H H 8.466 0.01 1 118 . 12 THR HA H 4.519 0.01 1 119 . 12 THR HB H 3.962 0.01 1 120 . 12 THR HG2 H 1.233 0.01 1 121 . 12 THR C C 175.754 0.05 1 122 . 12 THR CA C 62.986 0.05 1 123 . 12 THR CB C 69.465 0.05 1 124 . 12 THR N N 113.4 0.05 1 125 . 13 GLY H H 8.47 0.01 1 126 . 13 GLY HA2 H 3.804 0.01 1 127 . 13 GLY HA3 H 3.804 0.01 1 128 . 13 GLY C C 176.34 0.05 1 129 . 13 GLY CA C 45.675 0.05 1 130 . 13 GLY N N 110.275 0.05 1 131 . 14 ALA H H 8.04 0.01 1 132 . 14 ALA HA H 4.21 0.01 1 133 . 14 ALA HB H 1.255 0.01 1 134 . 14 ALA C C 177.899 0.05 1 135 . 14 ALA CA C 52.534 0.05 1 136 . 14 ALA CB C 19.579 0.05 1 137 . 14 ALA N N 122.962 0.05 1 138 . 15 HIS H H 8.158 0.01 1 139 . 15 HIS HA H 4.408 0.01 1 140 . 15 HIS HB2 H 3.264 0.01 2 141 . 15 HIS HB3 H 3.196 0.01 2 142 . 15 HIS HD1 H 7.21 0.01 1 143 . 15 HIS HE1 H 8.615 0.01 1 144 . 15 HIS C C 176.416 0.05 1 145 . 15 HIS CA C 55.949 0.05 1 146 . 15 HIS CB C 30.934 0.05 1 147 . 15 HIS N N 120.326 0.05 1 148 . 16 ALA H H 8.078 0.01 1 149 . 16 ALA HA H 4.365 0.01 1 150 . 16 ALA HB H 1.431 0.01 1 151 . 16 ALA C C 177.942 0.05 1 152 . 16 ALA CA C 53.46 0.05 1 153 . 16 ALA CB C 19.639 0.05 1 154 . 16 ALA N N 119.887 0.05 1 155 . 17 ARG H H 8.648 0.01 1 156 . 17 ARG HA H 4.139 0.01 1 157 . 17 ARG HB2 H 2.442 0.01 1 158 . 17 ARG CA C 59.02 0.05 1 159 . 17 ARG N N 119.883 0.05 1 160 . 18 PRO HA H 4.135 0.01 1 161 . 18 PRO HB2 H 2.147 0.01 2 162 . 18 PRO HB3 H 1.739 0.01 2 163 . 18 PRO HG2 H 2.033 0.01 1 164 . 18 PRO HD2 H 4.052 0.01 2 165 . 18 PRO HD3 H 3.692 0.01 2 166 . 18 PRO C C 177.921 0.05 1 167 . 18 PRO CA C 66.056 0.05 1 168 . 18 PRO CB C 31.651 0.05 1 169 . 19 ALA H H 7.987 0.01 1 170 . 19 ALA HA H 3.858 0.01 1 171 . 19 ALA HB H 1.349 0.01 1 172 . 19 ALA C C 178.643 0.05 1 173 . 19 ALA CA C 55.425 0.05 1 174 . 19 ALA CB C 19.445 0.05 1 175 . 19 ALA N N 118.242 0.05 1 176 . 20 THR H H 7.842 0.01 1 177 . 20 THR HA H 3.814 0.01 1 178 . 20 THR HB H 4.319 0.01 1 179 . 20 THR HG2 H 1.24 0.01 1 180 . 20 THR C C 176.867 0.05 1 181 . 20 THR CA C 66.638 0.05 1 182 . 20 THR CB C 68.442 0.05 1 183 . 20 THR N N 112.21 0.05 1 184 . 21 MET H H 8.037 0.01 1 185 . 21 MET HA H 4.365 0.01 1 186 . 21 MET HB2 H 2.11 0.01 1 187 . 21 MET HB3 H 1.914 0.01 1 188 . 21 MET HG2 H 2.539 0.01 2 189 . 21 MET HG3 H 2.484 0.01 2 190 . 21 MET HE H 2.096 0.01 1 191 . 21 MET C C 179.583 0.05 1 192 . 21 MET CA C 57.276 0.05 1 193 . 21 MET CB C 31.936 0.05 1 194 . 21 MET N N 120.3 0.05 1 195 . 22 LEU H H 8.257 0.01 1 196 . 22 LEU HA H 3.961 0.01 1 197 . 22 LEU HB2 H 2.143 0.01 2 198 . 22 LEU HB3 H 1.755 0.01 2 199 . 22 LEU HG H 1.628 0.01 1 200 . 22 LEU HD1 H 0.879 0.01 1 201 . 22 LEU HD2 H 0.704 0.01 1 202 . 22 LEU C C 178.075 0.05 1 203 . 22 LEU CA C 58.434 0.05 1 204 . 22 LEU CB C 42.434 0.05 1 205 . 22 LEU N N 123.278 0.05 1 206 . 23 VAL H H 8.043 0.01 1 207 . 23 VAL HA H 4.141 0.01 1 208 . 23 VAL HB H 2.094 0.01 1 209 . 23 VAL HG1 H 1.101 0.01 1 210 . 23 VAL HG2 H 0.881 0.01 1 211 . 23 VAL C C 179.912 0.05 1 212 . 23 VAL CA C 65.333 0.05 1 213 . 23 VAL CB C 32.442 0.05 1 214 . 23 VAL N N 120.261 0.05 1 215 . 24 GLN H H 8.499 0.01 1 216 . 24 GLN HA H 4.043 0.01 1 217 . 24 GLN HB2 H 2.247 0.01 2 218 . 24 GLN HB3 H 2.14 0.01 2 219 . 24 GLN HG2 H 2.547 0.01 2 220 . 24 GLN HG3 H 2.407 0.01 2 221 . 24 GLN HE21 H 7.437 0.01 2 222 . 24 GLN HE22 H 6.812 0.01 2 223 . 24 GLN C C 179.016 0.05 1 224 . 24 GLN CA C 59.129 0.05 1 225 . 24 GLN CB C 28.952 0.05 1 226 . 24 GLN N N 120.111 0.05 1 227 . 24 GLN NE2 N 111.022 0.05 1 228 . 25 THR H H 7.865 0.01 1 229 . 25 THR HA H 4.335 0.01 1 230 . 25 THR HB H 3.946 0.01 1 231 . 25 THR HG2 H 1.256 0.01 1 232 . 25 THR C C 175.458 0.05 1 233 . 25 THR CA C 67.33 0.05 1 234 . 25 THR CB C 68.459 0.05 1 235 . 25 THR CG2 C 20.7 0.05 1 236 . 25 THR N N 115.958 0.05 1 237 . 26 ALA H H 8.532 0.01 1 238 . 26 ALA HA H 3.998 0.01 1 239 . 26 ALA HB H 1.384 0.01 1 240 . 26 ALA C C 178.429 0.05 1 241 . 26 ALA CA C 55.404 0.05 1 242 . 26 ALA CB C 19.448 0.05 1 243 . 26 ALA N N 121.999 0.05 1 244 . 27 SER H H 8.029 0.01 1 245 . 27 SER HA H 4.13 0.01 1 246 . 27 SER HB2 H 4.072 0.01 1 247 . 27 SER HB3 H 4.072 0.01 1 248 . 27 SER C C 174.093 0.05 1 249 . 27 SER CA C 61.189 0.05 1 250 . 27 SER CB C 63.445 0.05 1 251 . 27 SER N N 107.63 0.05 1 252 . 28 LYS H H 7.38 0.01 1 253 . 28 LYS HA H 4.041 0.01 1 254 . 28 LYS HB2 H 1.673 0.01 1 255 . 28 LYS HG2 H 1.505 0.01 2 256 . 28 LYS HG3 H 1.409 0.01 2 257 . 28 LYS HD2 H 1.289 0.01 2 258 . 28 LYS HD3 H 0.881 0.01 2 259 . 28 LYS HE2 H 2.89 0.01 1 260 . 28 LYS C C 175.882 0.05 1 261 . 28 LYS CA C 57.045 0.05 1 262 . 28 LYS CB C 32.696 0.05 1 263 . 28 LYS N N 119.498 0.05 1 264 . 29 PHE H H 7.473 0.01 1 265 . 29 PHE HA H 4.542 0.01 1 266 . 29 PHE HB2 H 3.456 0.01 2 267 . 29 PHE HB3 H 2.77 0.01 2 268 . 29 PHE HD1 H 7.398 0.01 1 269 . 29 PHE HD2 H 7.398 0.01 1 270 . 29 PHE HE1 H 7.195 0.01 1 271 . 29 PHE HE2 H 7.195 0.01 1 272 . 29 PHE HZ H 7.109 0.01 1 273 . 29 PHE C C 174.698 0.05 1 274 . 29 PHE CA C 58.414 0.05 1 275 . 29 PHE CB C 40.903 0.05 1 276 . 29 PHE N N 117.94 0.05 1 277 . 30 ASP H H 11.388 0.01 1 278 . 30 ASP HA H 4.525 0.01 1 279 . 30 ASP HB2 H 2.683 0.01 2 280 . 30 ASP HB3 H 2.635 0.01 2 281 . 30 ASP C C 178.744 0.05 1 282 . 30 ASP CA C 56.099 0.05 1 283 . 30 ASP CB C 42.174 0.05 1 284 . 30 ASP N N 125.701 0.05 1 285 . 31 SER H H 9.222 0.01 1 286 . 31 SER HA H 4.318 0.01 1 287 . 31 SER HB2 H 3.503 0.01 2 288 . 31 SER HB3 H 3.308 0.01 2 289 . 31 SER HG H 5.641 0.01 1 290 . 31 SER C C 172.451 0.05 1 291 . 31 SER CA C 61.427 0.05 1 292 . 31 SER CB C 65.464 0.05 1 293 . 31 SER N N 116.784 0.05 1 294 . 32 ASP H H 8.198 0.01 1 295 . 32 ASP HA H 4.68 0.01 1 296 . 32 ASP HB2 H 2.815 0.01 1 297 . 32 ASP HB3 H 2.815 0.01 1 298 . 32 ASP C C 176.671 0.05 1 299 . 32 ASP CA C 54.078 0.05 1 300 . 32 ASP CB C 42.441 0.05 1 301 . 32 ASP N N 122.631 0.05 1 302 . 33 ILE H H 9.252 0.01 1 303 . 33 ILE HA H 5.445 0.01 1 304 . 33 ILE HB H 1.49 0.01 1 305 . 33 ILE HG12 H 1.704 0.01 1 306 . 33 ILE HG2 H 0.815 0.01 1 307 . 33 ILE HD1 H 0.632 0.01 1 308 . 33 ILE C C 174.835 0.05 1 309 . 33 ILE CA C 60.168 0.05 1 310 . 33 ILE CB C 40.917 0.05 1 311 . 33 ILE CG1 C 26.3 0.05 1 312 . 33 ILE N N 128.455 0.05 1 313 . 34 GLN H H 9.157 0.01 1 314 . 34 GLN HA H 5.367 0.01 1 315 . 34 GLN HB2 H 2.055 0.01 2 316 . 34 GLN HB3 H 1.798 0.01 2 317 . 34 GLN HG2 H 2.336 0.01 2 318 . 34 GLN HG3 H 2.159 0.01 2 319 . 34 GLN HE21 H 7.93 0.01 2 320 . 34 GLN HE22 H 6.387 0.01 2 321 . 34 GLN C C 173.827 0.05 1 322 . 34 GLN CA C 53.812 0.05 1 323 . 34 GLN CB C 33.899 0.05 1 324 . 34 GLN N N 125.068 0.05 1 325 . 34 GLN NE2 N 111.462 0.05 1 326 . 35 LEU H H 9.208 0.01 1 327 . 35 LEU HA H 5.188 0.01 1 328 . 35 LEU HB2 H 2.065 0.01 2 329 . 35 LEU HB3 H 1.616 0.01 2 330 . 35 LEU HG H 1.562 0.01 1 331 . 35 LEU HD1 H 0.857 0.01 1 332 . 35 LEU HD2 H 0.822 0.01 1 333 . 35 LEU C C 173.389 0.05 1 334 . 35 LEU CA C 53.818 0.05 1 335 . 35 LEU CB C 46.031 0.05 1 336 . 35 LEU N N 124.229 0.05 1 337 . 36 GLU H H 9.929 0.01 1 338 . 36 GLU HA H 5.786 0.01 1 339 . 36 GLU HB2 H 2.444 0.01 2 340 . 36 GLU HB3 H 1.898 0.01 2 341 . 36 GLU HG2 H 2.183 0.01 2 342 . 36 GLU HG3 H 2.011 0.01 2 343 . 36 GLU C C 174.777 0.05 1 344 . 36 GLU CA C 53.974 0.05 1 345 . 36 GLU CB C 35.46 0.05 1 346 . 36 GLU N N 128.501 0.05 1 347 . 37 TYR H H 8.9 0.01 1 348 . 37 TYR HA H 5.128 0.01 1 349 . 37 TYR HB2 H 3.151 0.01 2 350 . 37 TYR HB3 H 2.715 0.01 2 351 . 37 TYR HD1 H 7.259 0.01 1 352 . 37 TYR HD2 H 7.259 0.01 1 353 . 37 TYR HE1 H 6.969 0.01 1 354 . 37 TYR HE2 H 6.969 0.01 1 355 . 37 TYR C C 174.719 0.05 1 356 . 37 TYR CA C 56.106 0.05 1 357 . 37 TYR CB C 42.255 0.05 1 358 . 37 TYR N N 125.72 0.05 1 359 . 38 ASN H H 9.427 0.01 1 360 . 38 ASN HA H 4.173 0.01 1 361 . 38 ASN HB2 H 2.813 0.01 2 362 . 38 ASN HB3 H 1.641 0.01 2 363 . 38 ASN HD21 H 7.168 0.01 1 364 . 38 ASN HD22 H 6.609 0.01 1 365 . 38 ASN C C 175.364 0.05 1 366 . 38 ASN CA C 53.115 0.05 1 367 . 38 ASN CB C 37.096 0.05 1 368 . 38 ASN N N 129.096 0.05 1 369 . 38 ASN ND2 N 110.47 0.05 1 370 . 39 GLY H H 8.8 0.01 1 371 . 39 GLY HA2 H 4.098 0.01 2 372 . 39 GLY HA3 H 3.696 0.01 2 373 . 39 GLY C C 173.749 0.05 1 374 . 39 GLY CA C 45.504 0.05 1 375 . 39 GLY N N 103.418 0.05 1 376 . 40 LYS H H 7.825 0.01 1 377 . 40 LYS HA H 4.635 0.01 1 378 . 40 LYS HB2 H 1.881 0.01 2 379 . 40 LYS HB3 H 1.737 0.01 2 380 . 40 LYS HG2 H 1.472 0.01 2 381 . 40 LYS HG3 H 1.35 0.01 2 382 . 40 LYS HD2 H 1.242 0.01 2 383 . 40 LYS HD3 H 1.138 0.01 2 384 . 40 LYS HE2 H 2.963 0.01 2 385 . 40 LYS HE3 H 3.024 0.01 2 386 . 40 LYS C C 174.181 0.05 1 387 . 40 LYS CA C 54.992 0.05 1 388 . 40 LYS CB C 35.293 0.05 1 389 . 40 LYS N N 122.569 0.05 1 390 . 41 LYS H H 8.393 0.01 1 391 . 41 LYS HA H 5.655 0.01 1 392 . 41 LYS HB2 H 1.75 0.01 2 393 . 41 LYS HB3 H 1.589 0.01 2 394 . 41 LYS HG2 H 1.453 0.01 2 395 . 41 LYS HG3 H 1.387 0.01 2 396 . 41 LYS HD2 H 1.247 0.01 2 397 . 41 LYS HE2 H 2.601 0.01 2 398 . 41 LYS HE3 H 2.553 0.01 2 399 . 41 LYS C C 176.71 0.05 1 400 . 41 LYS CA C 55.105 0.05 1 401 . 41 LYS CB C 35.911 0.05 1 402 . 41 LYS N N 122.234 0.05 1 403 . 42 VAL H H 9.128 0.01 1 404 . 42 VAL HA H 4.754 0.01 1 405 . 42 VAL HB H 2.148 0.01 1 406 . 42 VAL HG1 H 0.896 0.01 1 407 . 42 VAL HG2 H 0.808 0.01 1 408 . 42 VAL C C 173.947 0.05 1 409 . 42 VAL CA C 58.561 0.05 1 410 . 42 VAL CB C 36.465 0.05 1 411 . 42 VAL N N 116.839 0.05 1 412 . 43 ASN H H 8.496 0.01 1 413 . 43 ASN HA H 4.666 0.01 1 414 . 43 ASN HB2 H 3.016 0.01 2 415 . 43 ASN HB3 H 2.561 0.01 2 416 . 43 ASN HD21 H 7.733 0.01 2 417 . 43 ASN HD22 H 7.098 0.01 2 418 . 43 ASN C C 176.457 0.05 1 419 . 43 ASN CA C 52.967 0.05 1 420 . 43 ASN CB C 38.916 0.05 1 421 . 43 ASN N N 120.881 0.05 1 422 . 43 ASN ND2 N 111.578 0.05 1 423 . 44 LEU H H 9.017 0.01 1 424 . 44 LEU HA H 4.094 0.01 1 425 . 44 LEU HB2 H 1.497 0.01 2 426 . 44 LEU HB3 H 1.113 0.01 2 427 . 44 LEU HG H 1.922 0.01 1 428 . 44 LEU HD1 H 0.977 0.01 1 429 . 44 LEU HD2 H 0.86 0.01 1 430 . 44 LEU C C 173.74 0.05 1 431 . 44 LEU CA C 54.824 0.05 1 432 . 44 LEU CB C 43.416 0.05 1 433 . 44 LEU N N 129.451 0.05 1 434 . 45 LYS H H 7.964 0.01 1 435 . 45 LYS HA H 4.277 0.01 1 436 . 45 LYS HB2 H 2.18 0.01 2 437 . 45 LYS HB3 H 1.711 0.01 2 438 . 45 LYS HG2 H 1.433 0.01 2 439 . 45 LYS HD2 H 0.969 0.01 2 440 . 45 LYS HD3 H 0.881 0.01 2 441 . 45 LYS HE2 H 3.349 0.01 2 442 . 45 LYS HE3 H 3.004 0.01 2 443 . 45 LYS C C 176.301 0.05 1 444 . 45 LYS CA C 56.115 0.05 1 445 . 45 LYS CB C 32.581 0.05 1 446 . 45 LYS N N 110.65 0.05 1 447 . 46 SER H H 7.571 0.01 1 448 . 46 SER HA H 4.808 0.01 1 449 . 46 SER HB2 H 4.269 0.01 2 450 . 46 SER HB3 H 3.813 0.01 2 451 . 46 SER C C 174.425 0.05 1 452 . 46 SER CA C 55.114 0.05 1 453 . 46 SER CB C 63.965 0.05 1 454 . 46 SER N N 114.057 0.05 1 455 . 47 ILE H H 8.99 0.01 1 456 . 47 ILE HA H 4.11 0.01 1 457 . 47 ILE HB H 2.296 0.01 1 458 . 47 ILE HG12 H 1.416 0.01 1 459 . 47 ILE HG13 H 1.047 0.01 1 460 . 47 ILE HG2 H 0.876 0.01 1 461 . 47 ILE HD1 H 0.923 0.01 1 462 . 47 ILE C C 176.381 0.05 1 463 . 47 ILE CA C 62.642 0.05 1 464 . 47 ILE CB C 38.432 0.05 1 465 . 47 ILE N N 128.776 0.05 1 466 . 48 MET H H 8.349 0.01 1 467 . 48 MET HA H 4.259 0.01 1 468 . 48 MET HB2 H 2.07 0.01 2 469 . 48 MET HB3 H 1.952 0.01 2 470 . 48 MET HG2 H 2.707 0.01 2 471 . 48 MET HG3 H 2.589 0.01 2 472 . 48 MET HE H 1.975 0.01 1 473 . 48 MET C C 179.641 0.05 1 474 . 48 MET CA C 58.255 0.05 1 475 . 48 MET CB C 32.211 0.05 1 476 . 48 MET N N 120.434 0.05 1 477 . 49 GLY H H 8.184 0.01 1 478 . 49 GLY HA2 H 3.876 0.01 1 479 . 49 GLY HA3 H 3.876 0.01 1 480 . 49 GLY C C 176.493 0.05 1 481 . 49 GLY CA C 46.898 0.05 1 482 . 49 GLY N N 108.181 0.05 1 483 . 50 VAL H H 8.265 0.01 1 484 . 50 VAL HA H 3.573 0.01 1 485 . 50 VAL HB H 2.04 0.01 1 486 . 50 VAL HG1 H 1.086 0.01 1 487 . 50 VAL HG2 H 0.815 0.01 1 488 . 50 VAL C C 178.84 0.05 1 489 . 50 VAL CA C 66.595 0.05 1 490 . 50 VAL N N 122.823 0.05 1 491 . 51 MET H H 8.561 0.01 1 492 . 51 MET HA H 4.306 0.01 1 493 . 51 MET HB2 H 2.21 0.01 1 494 . 51 MET HG2 H 2.774 0.01 2 495 . 51 MET HG3 H 2.625 0.01 2 496 . 51 MET HE H 2.127 0.01 1 497 . 51 MET C C 178.37 0.05 1 498 . 51 MET CA C 57.566 0.05 1 499 . 51 MET CB C 31.946 0.05 1 500 . 51 MET N N 118.071 0.05 1 501 . 52 SER H H 7.775 0.01 1 502 . 52 SER HA H 4.392 0.01 1 503 . 52 SER HB2 H 4.089 0.01 2 504 . 52 SER HB3 H 3.69 0.01 2 505 . 52 SER C C 175.187 0.05 1 506 . 52 SER CA C 60.141 0.05 1 507 . 52 SER CB C 63.466 0.05 1 508 . 52 SER N N 113.815 0.05 1 509 . 53 LEU H H 7.338 0.01 1 510 . 53 LEU HA H 4.292 0.01 1 511 . 53 LEU HB2 H 1.963 0.01 2 512 . 53 LEU HB3 H 1.619 0.01 2 513 . 53 LEU HG H 0.871 0.01 1 514 . 53 LEU HD1 H 0.976 0.01 1 515 . 53 LEU HD2 H 0.785 0.01 1 516 . 53 LEU C C 177.883 0.05 1 517 . 53 LEU CA C 56.11 0.05 1 518 . 53 LEU CB C 43.994 0.05 1 519 . 53 LEU N N 121.122 0.05 1 520 . 54 GLY H H 7.686 0.01 1 521 . 54 GLY HA2 H 3.808 0.01 2 522 . 54 GLY HA3 H 4.759 0.01 2 523 . 54 GLY C C 175.068 0.05 1 524 . 54 GLY CA C 47.055 0.05 1 525 . 54 GLY N N 106.464 0.05 1 526 . 55 VAL H H 8.153 0.01 1 527 . 55 VAL HA H 2.927 0.01 1 528 . 55 VAL HB H 1.734 0.01 1 529 . 55 VAL HG1 H 0.47 0.01 1 530 . 55 VAL HG2 H 0.531 0.01 1 531 . 55 VAL C C 175.79 0.05 1 532 . 55 VAL CA C 63.872 0.05 1 533 . 55 VAL CB C 31.925 0.05 1 534 . 55 VAL N N 119.568 0.05 1 535 . 56 GLY H H 7.387 0.01 1 536 . 56 GLY HA2 H 4.352 0.01 2 537 . 56 GLY HA3 H 3.764 0.01 2 538 . 56 GLY C C 171.689 0.05 1 539 . 56 GLY CA C 44.036 0.05 1 540 . 56 GLY N N 115.968 0.05 1 541 . 57 LYS H H 8.235 0.01 1 542 . 57 LYS HA H 3.625 0.01 1 543 . 57 LYS HB2 H 1.687 0.01 2 544 . 57 LYS HB3 H 1.416 0.01 2 545 . 57 LYS HG2 H 1.24 0.01 2 546 . 57 LYS HG3 H 0.89 0.01 2 547 . 57 LYS HD2 H 2.09 0.01 2 548 . 57 LYS HD3 H 2.013 0.01 2 549 . 57 LYS HE2 H 3.752 0.01 2 550 . 57 LYS HE3 H 3.067 0.01 2 551 . 57 LYS C C 176.984 0.05 1 552 . 57 LYS CA C 58.587 0.05 1 553 . 57 LYS CB C 33.263 0.05 1 554 . 57 LYS N N 119.746 0.05 1 555 . 58 ASP H H 8.777 0.01 1 556 . 58 ASP HA H 4.357 0.01 1 557 . 58 ASP HB2 H 3.139 0.01 2 558 . 58 ASP HB3 H 2.918 0.01 2 559 . 58 ASP C C 175.126 0.05 1 560 . 58 ASP CA C 56.587 0.05 1 561 . 58 ASP CB C 39.469 0.05 1 562 . 58 ASP N N 120.705 0.05 1 563 . 59 ALA H H 7.946 0.01 1 564 . 59 ALA HA H 4.439 0.01 1 565 . 59 ALA HB H 1.347 0.01 1 566 . 59 ALA C C 176.025 0.05 1 567 . 59 ALA CA C 52.807 0.05 1 568 . 59 ALA CB C 21.962 0.05 1 569 . 59 ALA N N 122.761 0.05 1 570 . 60 GLU H H 8.491 0.01 1 571 . 60 GLU HA H 5.312 0.01 1 572 . 60 GLU HB2 H 2.156 0.01 2 573 . 60 GLU HB3 H 2.057 0.01 2 574 . 60 GLU HG2 H 2.363 0.01 2 575 . 60 GLU HG3 H 2.275 0.01 2 576 . 60 GLU C C 176.63 0.05 1 577 . 60 GLU CA C 55.258 0.05 1 578 . 60 GLU CB C 31.041 0.05 1 579 . 60 GLU N N 122.222 0.05 1 580 . 61 ILE H H 8.944 0.01 1 581 . 61 ILE HA H 5.543 0.01 1 582 . 61 ILE HB H 1.964 0.01 1 583 . 61 ILE HG12 H 1.688 0.01 1 584 . 61 ILE HG13 H 1.087 0.01 1 585 . 61 ILE HG2 H 0.88 0.01 1 586 . 61 ILE HD1 H 0.659 0.01 1 587 . 61 ILE C C 175.635 0.05 1 588 . 61 ILE CA C 59.034 0.05 1 589 . 61 ILE CB C 41.934 0.05 1 590 . 61 ILE CD1 C 17.9 0.05 1 591 . 61 ILE N N 117.326 0.05 1 592 . 62 THR H H 8.68 0.01 1 593 . 62 THR HA H 5.086 0.01 1 594 . 62 THR HB H 3.849 0.01 1 595 . 62 THR HG2 H 0.536 0.01 1 596 . 62 THR C C 171.985 0.05 1 597 . 62 THR CA C 62.289 0.05 1 598 . 62 THR CB C 71.412 0.05 1 599 . 62 THR CG2 C 20.7 0.05 1 600 . 62 THR N N 118.006 0.05 1 601 . 63 ILE H H 9.081 0.01 1 602 . 63 ILE HA H 5.179 0.01 1 603 . 63 ILE HB H 1.803 0.01 1 604 . 63 ILE HG12 H 1.672 0.01 1 605 . 63 ILE HG13 H 1.145 0.01 1 606 . 63 ILE HG2 H 0.812 0.01 1 607 . 63 ILE HD1 H 0.529 0.01 1 608 . 63 ILE C C 173.017 0.05 1 609 . 63 ILE CA C 59.269 0.05 1 610 . 63 ILE CB C 40.427 0.05 1 611 . 63 ILE CG1 C 28.6 0.05 1 612 . 63 ILE N N 127.109 0.05 1 613 . 64 TYR H H 8.903 0.01 1 614 . 64 TYR HA H 5.158 0.01 1 615 . 64 TYR HB2 H 3.06 0.01 2 616 . 64 TYR HB3 H 2.73 0.01 2 617 . 64 TYR HD1 H 7.015 0.01 1 618 . 64 TYR HD2 H 7.015 0.01 1 619 . 64 TYR HE1 H 6.713 0.01 1 620 . 64 TYR HE2 H 6.713 0.01 1 621 . 64 TYR C C 174.993 0.05 1 622 . 64 TYR CA C 55.711 0.05 1 623 . 64 TYR CB C 41.62 0.05 1 624 . 64 TYR N N 123.67 0.05 1 625 . 65 ALA H H 9.508 0.01 1 626 . 65 ALA HA H 5.508 0.01 1 627 . 65 ALA HB H 1.187 0.01 1 628 . 65 ALA C C 174.697 0.05 1 629 . 65 ALA CA C 50.218 0.05 1 630 . 65 ALA CB C 23.929 0.05 1 631 . 65 ALA N N 124.747 0.05 1 632 . 66 ASP H H 8.948 0.01 1 633 . 66 ASP HA H 5.59 0.01 1 634 . 66 ASP HB2 H 2.961 0.01 2 635 . 66 ASP HB3 H 2.549 0.01 2 636 . 66 ASP C C 175.364 0.05 1 637 . 66 ASP CA C 52.089 0.05 1 638 . 66 ASP CB C 45.161 0.05 1 639 . 66 ASP N N 122.51 0.05 1 640 . 67 GLY H H 10.384 0.01 1 641 . 67 GLY HA2 H 4.846 0.01 2 642 . 67 GLY HA3 H 4.005 0.01 2 643 . 67 GLY C C 175.383 0.05 1 644 . 67 GLY CA C 46.063 0.05 1 645 . 67 GLY N N 118.431 0.05 1 646 . 68 SER H H 9.055 0.01 1 647 . 68 SER HA H 4.651 0.01 1 648 . 68 SER HB2 H 4.138 0.01 1 649 . 68 SER C C 175.805 0.05 1 650 . 68 SER CA C 61.284 0.05 1 651 . 68 SER CB C 62.446 0.05 1 652 . 68 SER N N 115.396 0.05 1 653 . 69 ASP H H 7.537 0.01 1 654 . 69 ASP HA H 5.142 0.01 1 655 . 69 ASP HB2 H 3.527 0.01 2 656 . 69 ASP HB3 H 2.817 0.01 2 657 . 69 ASP C C 176.808 0.05 1 658 . 69 ASP CA C 51.39 0.05 1 659 . 69 ASP CB C 40.414 0.05 1 660 . 69 ASP N N 118.478 0.05 1 661 . 70 GLU H H 7.168 0.01 1 662 . 70 GLU HA H 3.77 0.01 1 663 . 70 GLU HB2 H 2.407 0.01 2 664 . 70 GLU HB3 H 1.773 0.01 2 665 . 70 GLU HG2 H 2.786 0.01 2 666 . 70 GLU HG3 H 2.21 0.01 2 667 . 70 GLU C C 176.477 0.05 1 668 . 70 GLU CA C 59.443 0.05 1 669 . 70 GLU CB C 28.449 0.05 1 670 . 70 GLU N N 118.553 0.05 1 671 . 71 ALA H H 8.29 0.01 1 672 . 71 ALA HA H 4.066 0.01 1 673 . 71 ALA HB H 1.455 0.01 1 674 . 71 ALA C C 180.674 0.05 1 675 . 71 ALA CA C 55.146 0.05 1 676 . 71 ALA CB C 18.935 0.05 1 677 . 71 ALA N N 122.603 0.05 1 678 . 72 ASP H H 7.646 0.01 1 679 . 72 ASP HA H 4.292 0.01 1 680 . 72 ASP HB2 H 2.791 0.01 2 681 . 72 ASP HB3 H 2.307 0.01 2 682 . 72 ASP C C 178.37 0.05 1 683 . 72 ASP CA C 56.409 0.05 1 684 . 72 ASP CB C 30.802 0.05 1 685 . 72 ASP N N 119.73 0.05 1 686 . 73 ALA H H 8.308 0.01 1 687 . 73 ALA HA H 2.093 0.01 1 688 . 73 ALA HB H 0.729 0.01 1 689 . 73 ALA C C 178.802 0.05 1 690 . 73 ALA CA C 53.943 0.05 1 691 . 73 ALA CB C 18.961 0.05 1 692 . 73 ALA N N 123.992 0.05 1 693 . 74 ILE H H 7.508 0.01 1 694 . 74 ILE HA H 3.695 0.01 1 695 . 74 ILE HB H 1.857 0.01 1 696 . 74 ILE HG12 H 1.525 0.01 1 697 . 74 ILE HG13 H 1.249 0.01 1 698 . 74 ILE HG2 H 0.901 0.01 1 699 . 74 ILE HD1 H 0.611 0.01 1 700 . 74 ILE C C 178.194 0.05 1 701 . 74 ILE CA C 61.446 0.05 1 702 . 74 ILE CB C 36.714 0.05 1 703 . 74 ILE CG1 C 24.1 0.05 1 704 . 74 ILE CD1 C 23 0.05 1 705 . 74 ILE N N 115.625 0.05 1 706 . 75 GLN H H 7.422 0.01 1 707 . 75 GLN HA H 3.97 0.01 1 708 . 75 GLN HB2 H 1.755 0.01 2 709 . 75 GLN HB3 H 1.636 0.01 2 710 . 75 GLN HG2 H 2.441 0.01 2 711 . 75 GLN HG3 H 2.155 0.01 2 712 . 75 GLN HE21 H 7.706 0.01 2 713 . 75 GLN HE22 H 6.95 0.01 2 714 . 75 GLN C C 177.743 0.05 1 715 . 75 GLN CA C 58.925 0.05 1 716 . 75 GLN CB C 29.061 0.05 1 717 . 75 GLN N N 120.633 0.05 1 718 . 75 GLN NE2 N 114.652 0.05 1 719 . 76 ALA H H 7.979 0.01 1 720 . 76 ALA HA H 4.224 0.01 1 721 . 76 ALA HB H 1.617 0.01 1 722 . 76 ALA C C 180.973 0.05 1 723 . 76 ALA CA C 54.844 0.05 1 724 . 76 ALA CB C 20.258 0.05 1 725 . 76 ALA N N 121.409 0.05 1 726 . 77 ILE H H 8.185 0.01 1 727 . 77 ILE HA H 3.572 0.01 1 728 . 77 ILE HB H 1.951 0.01 1 729 . 77 ILE HG12 H 1.652 0.01 1 730 . 77 ILE HG13 H 0.955 0.01 1 731 . 77 ILE HG2 H 0.77 0.01 1 732 . 77 ILE HD1 H 0.655 0.01 1 733 . 77 ILE C C 176.595 0.05 1 734 . 77 ILE CA C 64.463 0.05 1 735 . 77 ILE CB C 37.727 0.05 1 736 . 77 ILE CD1 C 17.8 0.05 1 737 . 77 ILE N N 121.187 0.05 1 738 . 78 THR H H 8.635 0.01 1 739 . 78 THR HA H 3.903 0.01 1 740 . 78 THR HB H 4.49 0.01 1 741 . 78 THR HG1 H 6.034 0.01 1 742 . 78 THR HG2 H 1.41 0.01 1 743 . 78 THR C C 176.751 0.05 1 744 . 78 THR CA C 66.48 0.05 1 745 . 78 THR CB C 69.072 0.05 1 746 . 78 THR CG2 C 21.3 0.05 1 747 . 78 THR N N 118.512 0.05 1 748 . 79 ASP H H 8.113 0.01 1 749 . 79 ASP HA H 4.448 0.01 1 750 . 79 ASP HB2 H 2.833 0.01 2 751 . 79 ASP HB3 H 2.723 0.01 2 752 . 79 ASP C C 178.097 0.05 1 753 . 79 ASP CA C 57.755 0.05 1 754 . 79 ASP CB C 41.376 0.05 1 755 . 79 ASP N N 120.283 0.05 1 756 . 80 VAL H H 8.118 0.01 1 757 . 80 VAL HA H 3.96 0.01 1 758 . 80 VAL HB H 2.153 0.01 1 759 . 80 VAL HG1 H 1.109 0.01 1 760 . 80 VAL HG2 H 1.028 0.01 1 761 . 80 VAL C C 177.082 0.05 1 762 . 80 VAL CA C 65.935 0.05 1 763 . 80 VAL CB C 31.939 0.05 1 764 . 80 VAL CG1 C 20.7 0.05 1 765 . 80 VAL N N 120.835 0.05 1 766 . 81 LEU H H 8.039 0.01 1 767 . 81 LEU HA H 3.82 0.01 1 768 . 81 LEU HB2 H 1.734 0.01 2 769 . 81 LEU HB3 H 1.32 0.01 2 770 . 81 LEU HG H 1.508 0.01 1 771 . 81 LEU HD1 H 0.519 0.01 1 772 . 81 LEU HD2 H -0.175 0.01 1 773 . 81 LEU C C 178.803 0.05 1 774 . 81 LEU CA C 58.29 0.05 1 775 . 81 LEU CB C 41.58 0.05 1 776 . 81 LEU CG C 26.3 0.05 1 777 . 81 LEU CD1 C 24.1 0.05 1 778 . 81 LEU CD2 C 23.5 0.05 1 779 . 81 LEU N N 120.781 0.05 1 780 . 82 SER H H 7.467 0.01 1 781 . 82 SER HA H 4.357 0.01 1 782 . 82 SER HB2 H 4.139 0.01 2 783 . 82 SER HB3 H 3.999 0.01 2 784 . 82 SER C C 178.937 0.05 1 785 . 82 SER CA C 60.41 0.05 1 786 . 82 SER CB C 63.159 0.05 1 787 . 82 SER N N 111.934 0.05 1 788 . 83 LYS H H 8.74 0.01 1 789 . 83 LYS HA H 4.098 0.01 1 790 . 83 LYS HB2 H 2.033 0.01 2 791 . 83 LYS HB3 H 1.922 0.01 2 792 . 83 LYS HG2 H 1.585 0.01 2 793 . 83 LYS HG3 H 1.52 0.01 2 794 . 83 LYS HD2 H 1.294 0.01 2 795 . 83 LYS HD3 H 1.234 0.01 2 796 . 83 LYS HE2 H 3.235 0.01 2 797 . 83 LYS HE3 H 2.876 0.01 2 798 . 83 LYS C C 179.288 0.05 1 799 . 83 LYS CA C 59.185 0.05 1 800 . 83 LYS CB C 32.999 0.05 1 801 . 83 LYS N N 123.852 0.05 1 802 . 84 GLU H H 8.19 0.01 1 803 . 84 GLU HA H 4.341 0.01 1 804 . 84 GLU HB2 H 2.201 0.01 2 805 . 84 GLU HB3 H 1.886 0.01 2 806 . 84 GLU HG2 H 2.442 0.01 2 807 . 84 GLU HG3 H 2.334 0.01 2 808 . 84 GLU C C 176.814 0.05 1 809 . 84 GLU CA C 55.721 0.05 1 810 . 84 GLU CB C 30.284 0.05 1 811 . 84 GLU N N 114.772 0.05 1 812 . 85 GLY H H 7.869 0.01 1 813 . 85 GLY HA2 H 4.041 0.01 2 814 . 85 GLY HA3 H 3.952 0.01 2 815 . 85 GLY C C 174.271 0.05 1 816 . 85 GLY CA C 46.051 0.05 1 817 . 85 GLY N N 107.482 0.05 1 818 . 86 LEU H H 8.133 0.01 1 819 . 86 LEU HA H 4.416 0.01 1 820 . 86 LEU HB2 H 1.883 0.01 2 821 . 86 LEU HB3 H 1.491 0.01 2 822 . 86 LEU HG H 1.594 0.01 1 823 . 86 LEU HD1 H 1.349 0.01 1 824 . 86 LEU HD2 H 0.776 0.01 1 825 . 86 LEU C C 176.586 0.05 1 826 . 86 LEU CA C 56.417 0.05 1 827 . 86 LEU CB C 43.43 0.05 1 828 . 86 LEU N N 117.421 0.05 1 829 . 87 THR H H 7.427 0.01 1 830 . 87 THR HA H 4.853 0.01 1 831 . 87 THR HB H 4.636 0.01 1 832 . 87 THR HG2 H 1.145 0.01 1 833 . 87 THR C C 173.987 0.05 1 834 . 87 THR CA C 59.403 0.05 1 835 . 87 THR CB C 71.919 0.05 1 836 . 87 THR CG2 C 21.8 0.05 1 837 . 87 THR N N 107.306 0.05 1 838 . 88 GLU H H 8.528 0.01 1 839 . 88 GLU HA H 4.137 0.01 1 840 . 88 GLU HB2 H 2.085 0.01 2 841 . 88 GLU HB3 H 1.978 0.01 2 842 . 88 GLU HG2 H 2.311 0.01 2 843 . 88 GLU CA C 58.726 0.05 1 844 . 88 GLU N N 124.898 0.05 1 stop_ save_