data_6267 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignments of the phosphorylated enzyme IIB (C31S) of the mannitol-specific phosphoenolpyruvate-dependent phosphotransferase system of Escherichia coli ; _BMRB_accession_number 6267 _BMRB_flat_file_name bmr6267.str _Entry_type original _Submission_date 2004-07-19 _Accession_date 2004-07-19 _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 Otten Renee . . 2 'Van Lune' Franciska S. . 3 Dijkstra Klaas . . 4 Scheek Ruud M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 597 "13C chemical shifts" 453 "15N chemical shifts" 120 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-01-07 original author . stop_ _Original_release_date 2005-01-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 13C and 15N resonance assignments of the phosphorylated enzyme IIB of the mannitol-specific phosphoenolpyruvate-dependent phosphotransferase system of Escherichia coli ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Otten Renee . . 2 'Van Lune' Franciska S. . 3 Dijkstra Klaas . . 4 Scheek Ruud M. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 30 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 461 _Page_last 462 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name phospho-IIB-mannitol _Abbreviation_common phospho-IIB-mannitol _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label phospho-IIB-mannitol $phospho-IIB-mannitol stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details 'IIB-mannitol of E. coli, phosphorylated at residue Ser31' save_ ######################## # Monomeric polymers # ######################## save_phospho-IIB-mannitol _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common phospho-IIB-mannitol _Abbreviation_common V66W121 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; GSHMSHVRKIIVASDAGMGS SAMGAGVLRKKIQDAGLSQI SVTNSAINNLPPDVDLVITH RDLTERAMRQVPQAQHISLT NFLDSGLYTSLTERLVAAQR HTANEEKVKDSLKDSFD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 18 GLY 2 19 SER 3 20 HIS 4 21 MET 5 22 SER 6 23 HIS 7 24 VAL 8 25 ARG 9 26 LYS 10 27 ILE 11 28 ILE 12 29 VAL 13 30 ALA 14 31 SER 15 32 ASP 16 33 ALA 17 34 GLY 18 35 MET 19 36 GLY 20 37 SER 21 38 SER 22 39 ALA 23 40 MET 24 41 GLY 25 42 ALA 26 43 GLY 27 44 VAL 28 45 LEU 29 46 ARG 30 47 LYS 31 48 LYS 32 49 ILE 33 50 GLN 34 51 ASP 35 52 ALA 36 53 GLY 37 54 LEU 38 55 SER 39 56 GLN 40 57 ILE 41 58 SER 42 59 VAL 43 60 THR 44 61 ASN 45 62 SER 46 63 ALA 47 64 ILE 48 65 ASN 49 66 ASN 50 67 LEU 51 68 PRO 52 69 PRO 53 70 ASP 54 71 VAL 55 72 ASP 56 73 LEU 57 74 VAL 58 75 ILE 59 76 THR 60 77 HIS 61 78 ARG 62 79 ASP 63 80 LEU 64 81 THR 65 82 GLU 66 83 ARG 67 84 ALA 68 85 MET 69 86 ARG 70 87 GLN 71 88 VAL 72 89 PRO 73 90 GLN 74 91 ALA 75 92 GLN 76 93 HIS 77 94 ILE 78 95 SER 79 96 LEU 80 97 THR 81 98 ASN 82 99 PHE 83 100 LEU 84 101 ASP 85 102 SER 86 103 GLY 87 104 LEU 88 105 TYR 89 106 THR 90 107 SER 91 108 LEU 92 109 THR 93 110 GLU 94 111 ARG 95 112 LEU 96 113 VAL 97 114 ALA 98 115 ALA 99 116 GLN 100 117 ARG 101 118 HIS 102 119 THR 103 120 ALA 104 121 ASN 105 122 GLU 106 123 GLU 107 124 LYS 108 125 VAL 109 126 LYS 110 127 ASP 111 128 SER 112 129 LEU 113 130 LYS 114 131 ASP 115 132 SER 116 133 PHE 117 134 ASP 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 1VRV "Structure Of Phosphorylated Iib (C384(Sep)) Domain Of The Mannitol- Specific Permease Enzyme Ii" 86.32 101 98.02 98.02 4.52e-64 PDB 2FEW "Complex Of Enzyme Iiamtl And Phosphorylated Enzyme Iibmtl From Escherichia Coli Nmr, Restrained Regularized Mean Structure" 86.32 101 98.02 98.02 4.52e-64 DBJ BAE77694 "fused mannitol-specific PTS enzyme IIABC components [Escherichia coli str. K-12 substr. W3110]" 97.44 637 98.25 99.12 1.96e-69 DBJ BAG79401 "PTS system mannitol-specific IIABC components [Escherichia coli SE11]" 97.44 637 98.25 99.12 1.96e-69 DBJ BAJ45339 "fused mannitol-specific PTS enzymes: IIA components/IIB components/IIC components [Escherichia coli DH1]" 97.44 637 98.25 99.12 1.96e-69 DBJ BAL40192 "fused mannitol-specific PTS enzyme IIABC components [Escherichia coli str. K-12 substr. MDS42]" 97.44 637 98.25 99.12 1.96e-69 EMBL CAA24748 "mannitol permease [Escherichia coli]" 97.44 637 98.25 99.12 1.96e-69 EMBL CAQ33922 "mtlA, subunit of mannitol PTS permease [Escherichia coli BL21(DE3)]" 97.44 637 98.25 99.12 1.96e-69 EMBL CAQ91062 "fused mannitol-specific PTS enzymes: IIA components ; IIB components ; IIC components [Escherichia fergusonii ATCC 35469]" 97.44 638 98.25 99.12 1.74e-69 EMBL CAR00566 "fused mannitol-specific PTS enzymes: IIA components ; IIB components ; IIC components [Escherichia coli IAI1]" 97.44 637 98.25 99.12 1.96e-69 EMBL CAV00578 "fused mannitol-specific PTS enzymes: IIA components ; IIB components ; IIC components [Escherichia coli 55989]" 97.44 637 98.25 99.12 1.96e-69 GB AAB18576 "mannitol-specific enzyme II of phosphotransferase system [Escherichia coli str. K-12 substr. MG1655]" 97.44 637 98.25 99.12 1.96e-69 GB AAC76623 "mannitol-specific PTS enzyme: IIA, IIB and IIC components [Escherichia coli str. K-12 substr. MG1655]" 97.44 637 98.25 99.12 1.96e-69 GB ABV08013 "PTS system, mannitol-specific IIABC component [Escherichia coli HS]" 97.44 637 98.25 99.12 1.96e-69 GB ACB04648 "fused mannitol-specific PTS enzymes: IIA components; IIB components; IIC components [Escherichia coli str. K-12 substr. DH10B]" 97.44 637 98.25 99.12 1.96e-69 GB ACR63207 "fused mannitol-specific PTS enzymes: IIA components/IIB components/IIC components [Escherichia coli BW2952]" 97.44 637 98.25 99.12 1.96e-69 REF NP_418056 "mannitol-specific PTS enzyme: IIA, IIB and IIC components [Escherichia coli str. K-12 substr. MG1655]" 97.44 637 98.25 99.12 1.96e-69 REF WP_000093235 "PTS mannitol transporter subunit IICBA [Escherichia albertii]" 97.44 637 97.37 98.25 1.57e-68 REF WP_000093236 "PTS mannitol transporter subunit IICBA [Escherichia albertii]" 97.44 637 97.37 98.25 1.49e-68 REF WP_000093240 "PTS mannitol transporter subunit IIABC [Escherichia coli]" 97.44 637 98.25 99.12 2.10e-69 REF WP_000093243 "PTS mannitol transporter subunit IIABC [Escherichia fergusonii]" 97.44 638 98.25 99.12 1.74e-69 SP P00550 "RecName: Full=PTS system mannitol-specific EIICBA component; AltName: Full=EIICBA-Mtl; Short=EII-Mtl; Includes: RecName: Full=M" 97.44 637 98.25 99.12 1.96e-69 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $phospho-IIB-mannitol 'E. coli' 562 Bacteria . Escherichia coli 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 $phospho-IIB-mannitol 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $phospho-IIB-mannitol 2.0 mM '[U-13C; U-15N]' 'Tris-Acetate buffer' 20 mM . DTT 3 mM . NaN3 1 mM . D2O 5 % . EDTA 1 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity INOVA' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_[15N,1H]-cpmg-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name [15N,1H]-cpmg-HSQC _Sample_label $sample save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample save_ save_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample save_ save_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample save_ save_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample save_ save_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample save_ save_COCAH_8 _Saveframe_category NMR_applied_experiment _Experiment_name COCAH _Sample_label $sample save_ save_HC(C)H-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HC(C)H-TOCSY _Sample_label $sample save_ save_HBHA(CBCACO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _Sample_label $sample save_ save_CBCGCDCEHE_11 _Saveframe_category NMR_applied_experiment _Experiment_name CBCGCDCEHE _Sample_label $sample save_ save_CBCGCDHD_12 _Saveframe_category NMR_applied_experiment _Experiment_name CBCGCDHD _Sample_label $sample save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name [15N,1H]-cpmg-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _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_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name COCAH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HC(C)H-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name CBCGCDCEHE _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name CBCGCDHD _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 6.2 0 pH temperature 293 0 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0 internal indirect . . . 1.000000000 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0 internal indirect . . . 1.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label [15N,1H]-cpmg-HSQC HNCA HN(CO)CA HN(CA)CO HNCO HNCACB CBCA(CO)NH COCAH HC(C)H-TOCSY HBHA(CBCACO)NH CBCGCDCEHE CBCGCDHD stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name phospho-IIB-mannitol _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 GLY HA2 H 3.849 0.02 1 2 . 1 GLY HA3 H 3.849 0.02 1 3 . 1 GLY C C 170.30 0.2 1 4 . 1 GLY CA C 43.47 0.2 1 5 . 2 SER HA H 4.519 0.02 1 6 . 2 SER HB2 H 3.893 0.02 2 7 . 2 SER HB3 H 3.825 0.02 2 8 . 2 SER C C 174.80 0.2 1 9 . 2 SER CA C 58.00 0.2 1 10 . 2 SER CB C 64.13 0.2 1 11 . 3 HIS HA H 4.632 0.02 1 12 . 3 HIS HB2 H 3.141 0.02 2 13 . 3 HIS HB3 H 3.109 0.02 2 14 . 3 HIS HD2 H 7.085 0.02 1 15 . 3 HIS C C 176.60 0.2 1 16 . 3 HIS CA C 57.07 0.2 1 17 . 3 HIS CB C 30.27 0.2 1 18 . 4 MET HA H 4.393 0.02 1 19 . 4 MET HB2 H 1.899 0.02 1 20 . 4 MET HB3 H 1.899 0.02 1 21 . 4 MET HG2 H 2.488 0.02 2 22 . 4 MET HG3 H 2.415 0.02 2 23 . 4 MET C C 177.50 0.2 1 24 . 4 MET CA C 56.39 0.2 1 25 . 4 MET CB C 32.83 0.2 1 26 . 4 MET CG C 33.07 0.2 1 27 . 5 SER H H 8.564 0.02 1 28 . 5 SER HA H 3.964 0.02 1 29 . 5 SER HB2 H 3.906 0.02 2 30 . 5 SER HB3 H 3.837 0.02 2 31 . 5 SER C C 174.20 0.2 1 32 . 5 SER CA C 60.77 0.2 1 33 . 5 SER CB C 63.04 0.2 1 34 . 5 SER N N 115.60 0.2 1 35 . 6 HIS HA H 4.680 0.02 1 36 . 6 HIS HB2 H 3.223 0.02 2 37 . 6 HIS HB3 H 3.036 0.02 2 38 . 6 HIS HD2 H 7.025 0.02 1 39 . 6 HIS C C 174.70 0.2 1 40 . 6 HIS CA C 55.24 0.2 1 41 . 6 HIS CB C 30.07 0.2 1 42 . 7 VAL H H 6.961 0.02 1 43 . 7 VAL HA H 3.293 0.02 1 44 . 7 VAL HB H 1.801 0.02 1 45 . 7 VAL HG1 H 0.854 0.02 2 46 . 7 VAL HG2 H 0.729 0.02 2 47 . 7 VAL C C 175.10 0.2 1 48 . 7 VAL CA C 64.71 0.2 1 49 . 7 VAL CB C 31.84 0.2 1 50 . 7 VAL CG1 C 22.62 0.2 2 51 . 7 VAL CG2 C 21.75 0.2 2 52 . 7 VAL N N 120.80 0.2 1 53 . 8 ARG H H 9.121 0.02 1 54 . 8 ARG HA H 4.648 0.02 1 55 . 8 ARG HB2 H 1.987 0.02 2 56 . 8 ARG HB3 H 1.829 0.02 2 57 . 8 ARG HG2 H 1.657 0.02 2 58 . 8 ARG HG3 H 1.584 0.02 2 59 . 8 ARG HD2 H 3.211 0.02 2 60 . 8 ARG HD3 H 3.163 0.02 2 61 . 8 ARG C C 175.40 0.2 1 62 . 8 ARG CA C 56.17 0.2 1 63 . 8 ARG CB C 33.04 0.2 1 64 . 8 ARG CG C 27.10 0.2 1 65 . 8 ARG CD C 43.37 0.2 1 66 . 8 ARG N N 126.90 0.2 1 67 . 9 LYS H H 9.023 0.02 1 68 . 9 LYS HA H 4.956 0.02 1 69 . 9 LYS HB2 H 1.789 0.02 2 70 . 9 LYS HB3 H 1.703 0.02 2 71 . 9 LYS HG2 H 1.152 0.02 1 72 . 9 LYS HG3 H 1.152 0.02 1 73 . 9 LYS HD2 H 1.462 0.02 1 74 . 9 LYS HD3 H 1.462 0.02 1 75 . 9 LYS HE2 H 2.861 0.02 2 76 . 9 LYS HE3 H 2.711 0.02 2 77 . 9 LYS C C 174.70 0.2 1 78 . 9 LYS CA C 56.53 0.2 1 79 . 9 LYS CB C 35.37 0.2 1 80 . 9 LYS CG C 25.90 0.2 1 81 . 9 LYS CD C 29.34 0.2 1 82 . 9 LYS CE C 41.95 0.2 1 83 . 9 LYS N N 123.20 0.2 1 84 . 10 ILE H H 8.955 0.02 1 85 . 10 ILE HA H 5.056 0.02 1 86 . 10 ILE HB H 1.745 0.02 1 87 . 10 ILE HG2 H 0.695 0.02 1 88 . 10 ILE HD1 H 0.675 0.02 1 89 . 10 ILE C C 175.20 0.2 1 90 . 10 ILE CA C 59.91 0.2 1 91 . 10 ILE CB C 40.23 0.2 1 92 . 10 ILE CG2 C 16.49 0.2 1 93 . 10 ILE CD1 C 14.50 0.2 1 94 . 10 ILE N N 126.60 0.2 1 95 . 11 ILE H H 8.661 0.02 1 96 . 11 ILE HA H 5.050 0.02 1 97 . 11 ILE HB H 1.362 0.02 1 98 . 11 ILE C C 174.30 0.2 1 99 . 11 ILE CA C 59.01 0.2 1 100 . 11 ILE CB C 42.51 0.2 1 101 . 11 ILE N N 126.00 0.2 1 102 . 12 VAL H H 8.590 0.02 1 103 . 12 VAL HA H 4.872 0.02 1 104 . 12 VAL HB H 2.069 0.02 1 105 . 12 VAL HG1 H 1.096 0.02 2 106 . 12 VAL HG2 H 0.746 0.02 2 107 . 12 VAL C C 175.10 0.2 1 108 . 12 VAL CA C 60.93 0.2 1 109 . 12 VAL CB C 31.84 0.2 1 110 . 12 VAL CG1 C 23.16 0.2 2 111 . 12 VAL CG2 C 20.02 0.2 2 112 . 12 VAL N N 128.50 0.2 1 113 . 13 ALA H H 9.312 0.02 1 114 . 13 ALA HA H 6.045 0.02 1 115 . 13 ALA HB H 1.157 0.02 1 116 . 13 ALA C C 176.60 0.2 1 117 . 13 ALA CA C 50.08 0.2 1 118 . 13 ALA CB C 24.24 0.2 1 119 . 13 ALA N N 129.50 0.2 1 120 . 14 SER H H 7.877 0.02 1 121 . 14 SER HA H 4.847 0.02 1 122 . 14 SER HB2 H 4.622 0.02 2 123 . 14 SER HB3 H 3.940 0.02 2 124 . 14 SER C C 172.40 0.2 1 125 . 14 SER CA C 56.13 0.2 1 126 . 14 SER CB C 68.26 0.2 1 127 . 14 SER N N 113.40 0.2 1 128 . 15 ASP H H 9.253 0.02 1 129 . 15 ASP HA H 4.450 0.02 1 130 . 15 ASP HB2 H 2.768 0.02 1 131 . 15 ASP HB3 H 2.768 0.02 1 132 . 15 ASP C C 176.70 0.2 1 133 . 15 ASP CA C 59.61 0.2 1 134 . 15 ASP CB C 41.90 0.2 1 135 . 15 ASP N N 121.40 0.2 1 136 . 16 ALA H H 8.323 0.02 1 137 . 16 ALA HA H 4.622 0.02 1 138 . 16 ALA HB H 1.449 0.02 1 139 . 16 ALA C C 178.90 0.2 1 140 . 16 ALA CA C 52.22 0.2 1 141 . 16 ALA CB C 19.39 0.2 1 142 . 16 ALA N N 116.50 0.2 1 143 . 17 GLY H H 8.015 0.02 1 144 . 17 GLY HA2 H 3.637 0.02 2 145 . 17 GLY HA3 H 3.828 0.02 2 146 . 17 GLY C C 174.60 0.2 1 147 . 17 GLY CA C 46.11 0.2 1 148 . 17 GLY N N 110.70 0.2 1 149 . 18 MET H H 9.315 0.02 1 150 . 18 MET HA H 4.749 0.02 1 151 . 18 MET HB2 H 2.158 0.02 2 152 . 18 MET HB3 H 1.675 0.02 2 153 . 18 MET HG2 H 2.489 0.02 2 154 . 18 MET HG3 H 2.332 0.02 2 155 . 18 MET C C 176.10 0.2 1 156 . 18 MET CA C 54.67 0.2 1 157 . 18 MET CB C 35.68 0.2 1 158 . 18 MET CG C 31.58 0.2 1 159 . 18 MET N N 118.20 0.2 1 160 . 19 GLY H H 9.733 0.02 1 161 . 19 GLY HA2 H 4.434 0.02 2 162 . 19 GLY HA3 H 3.686 0.02 2 163 . 19 GLY C C 175.50 0.2 1 164 . 19 GLY CA C 45.97 0.2 1 165 . 19 GLY N N 115.40 0.2 1 166 . 20 SER H H 9.628 0.02 1 167 . 20 SER HA H 4.030 0.02 1 168 . 20 SER HB2 H 3.502 0.02 2 169 . 20 SER HB3 H 3.436 0.02 2 170 . 20 SER C C 175.30 0.2 1 171 . 20 SER CA C 62.34 0.2 1 172 . 20 SER CB C 62.70 0.2 1 173 . 20 SER N N 129.90 0.2 1 174 . 21 SER H H 9.936 0.02 1 175 . 21 SER HA H 3.478 0.02 1 176 . 21 SER HB2 H 3.527 0.02 2 177 . 21 SER HB3 H 3.444 0.02 2 178 . 21 SER C C 176.70 0.2 1 179 . 21 SER CA C 62.25 0.2 1 180 . 21 SER CB C 61.46 0.2 1 181 . 21 SER N N 120.10 0.2 1 182 . 22 ALA H H 6.811 0.02 1 183 . 22 ALA HA H 3.756 0.02 1 184 . 22 ALA HB H 1.307 0.02 1 185 . 22 ALA C C 180.70 0.2 1 186 . 22 ALA CA C 54.67 0.2 1 187 . 22 ALA CB C 17.93 0.2 1 188 . 22 ALA N N 126.40 0.2 1 189 . 23 MET H H 7.276 0.02 1 190 . 23 MET HA H 4.186 0.02 1 191 . 23 MET HB2 H 2.125 0.02 2 192 . 23 MET HB3 H 2.111 0.02 2 193 . 23 MET HG2 H 2.617 0.02 2 194 . 23 MET HG3 H 2.521 0.02 2 195 . 23 MET C C 179.70 0.2 1 196 . 23 MET CA C 58.01 0.2 1 197 . 23 MET CB C 32.25 0.2 1 198 . 23 MET CG C 31.88 0.2 1 199 . 23 MET N N 118.80 0.2 1 200 . 24 GLY H H 8.812 0.02 1 201 . 24 GLY HA2 H 3.983 0.02 2 202 . 24 GLY HA3 H 3.872 0.02 2 203 . 24 GLY C C 174.40 0.2 1 204 . 24 GLY CA C 48.10 0.2 1 205 . 24 GLY N N 107.80 0.2 1 206 . 25 ALA H H 8.286 0.02 1 207 . 25 ALA HA H 3.636 0.02 1 208 . 25 ALA HB H 1.199 0.02 1 209 . 25 ALA C C 178.60 0.2 1 210 . 25 ALA CA C 55.24 0.2 1 211 . 25 ALA CB C 17.97 0.2 1 212 . 25 ALA N N 120.70 0.2 1 213 . 26 GLY H H 7.614 0.02 1 214 . 26 GLY HA2 H 3.857 0.02 2 215 . 26 GLY HA3 H 3.672 0.02 2 216 . 26 GLY C C 176.50 0.2 1 217 . 26 GLY CA C 47.18 0.2 1 218 . 26 GLY N N 103.20 0.2 1 219 . 27 VAL H H 7.510 0.02 1 220 . 27 VAL HA H 3.637 0.02 1 221 . 27 VAL HB H 2.044 0.02 1 222 . 27 VAL HG1 H 1.110 0.02 2 223 . 27 VAL HG2 H 0.948 0.02 2 224 . 27 VAL C C 178.60 0.2 1 225 . 27 VAL CA C 65.91 0.2 1 226 . 27 VAL CB C 31.72 0.2 1 227 . 27 VAL CG1 C 22.15 0.2 2 228 . 27 VAL CG2 C 22.07 0.2 2 229 . 27 VAL N N 122.80 0.2 1 230 . 28 LEU H H 7.693 0.02 1 231 . 28 LEU HA H 3.607 0.02 1 232 . 28 LEU HB2 H 1.313 0.02 2 233 . 28 LEU HB3 H 0.469 0.02 2 234 . 28 LEU HG H 0.870 0.02 1 235 . 28 LEU HD1 H 1.331 0.02 2 236 . 28 LEU HD2 H 0.608 0.02 2 237 . 28 LEU C C 177.00 0.2 1 238 . 28 LEU CA C 57.69 0.2 1 239 . 28 LEU CB C 39.68 0.2 1 240 . 28 LEU CG C 22.24 0.2 1 241 . 28 LEU CD1 C 26.77 0.2 2 242 . 28 LEU CD2 C 26.62 0.2 2 243 . 28 LEU N N 120.50 0.2 1 244 . 29 ARG H H 8.960 0.02 1 245 . 29 ARG HA H 3.540 0.02 1 246 . 29 ARG HB2 H 1.827 0.02 2 247 . 29 ARG HB3 H 1.757 0.02 2 248 . 29 ARG HG2 H 1.653 0.02 2 249 . 29 ARG HG3 H 1.484 0.02 2 250 . 29 ARG HD2 H 3.392 0.02 2 251 . 29 ARG HD3 H 3.278 0.02 2 252 . 29 ARG C C 177.80 0.2 1 253 . 29 ARG CA C 60.20 0.2 1 254 . 29 ARG CB C 30.51 0.2 1 255 . 29 ARG CG C 27.44 0.2 1 256 . 29 ARG CD C 43.64 0.2 1 257 . 29 ARG N N 118.60 0.2 1 258 . 30 LYS H H 7.204 0.02 1 259 . 30 LYS HA H 4.089 0.02 1 260 . 30 LYS HB2 H 1.994 0.02 2 261 . 30 LYS HB3 H 1.816 0.02 2 262 . 30 LYS HG2 H 1.483 0.02 2 263 . 30 LYS HG3 H 1.407 0.02 2 264 . 30 LYS HD2 H 1.790 0.02 2 265 . 30 LYS HD3 H 1.627 0.02 2 266 . 30 LYS HE2 H 3.037 0.02 2 267 . 30 LYS HE3 H 2.989 0.02 2 268 . 30 LYS C C 177.90 0.2 1 269 . 30 LYS CA C 58.94 0.2 1 270 . 30 LYS CB C 31.81 0.2 1 271 . 30 LYS CG C 24.82 0.2 1 272 . 30 LYS CD C 28.52 0.2 1 273 . 30 LYS CE C 42.36 0.2 1 274 . 30 LYS N N 117.50 0.2 1 275 . 31 LYS H H 7.445 0.02 1 276 . 31 LYS HA H 4.066 0.02 1 277 . 31 LYS C C 179.90 0.2 1 278 . 31 LYS CA C 59.77 0.2 1 279 . 31 LYS CB C 32.21 0.2 1 280 . 31 LYS N N 118.00 0.2 1 281 . 32 ILE H H 8.346 0.02 1 282 . 32 ILE HA H 3.637 0.02 1 283 . 32 ILE HB H 1.987 0.02 1 284 . 32 ILE HG12 H 1.508 0.02 2 285 . 32 ILE HG13 H 1.211 0.02 2 286 . 32 ILE HG2 H 0.892 0.02 1 287 . 32 ILE HD1 H 0.579 0.02 1 288 . 32 ILE C C 177.90 0.2 1 289 . 32 ILE CA C 64.36 0.2 1 290 . 32 ILE CB C 37.35 0.2 1 291 . 32 ILE CG1 C 29.67 0.2 1 292 . 32 ILE CG2 C 18.58 0.2 1 293 . 32 ILE CD1 C 13.07 0.2 1 294 . 32 ILE N N 121.30 0.2 1 295 . 33 GLN H H 8.424 0.02 1 296 . 33 GLN HA H 3.926 0.02 1 297 . 33 GLN HB2 H 2.227 0.02 2 298 . 33 GLN HB3 H 2.047 0.02 2 299 . 33 GLN HG2 H 2.580 0.02 2 300 . 33 GLN HG3 H 2.369 0.02 2 301 . 33 GLN HE21 H 7.562 0.02 2 302 . 33 GLN HE22 H 6.820 0.02 2 303 . 33 GLN C C 181.40 0.2 1 304 . 33 GLN CA C 59.00 0.2 1 305 . 33 GLN CB C 27.89 0.2 1 306 . 33 GLN CG C 34.18 0.2 1 307 . 33 GLN N N 120.20 0.2 1 308 . 33 GLN NE2 N 111.20 0.2 1 309 . 34 ASP H H 9.034 0.02 1 310 . 34 ASP HA H 4.354 0.02 1 311 . 34 ASP HB2 H 2.828 0.02 2 312 . 34 ASP HB3 H 2.626 0.02 2 313 . 34 ASP C C 177.70 0.2 1 314 . 34 ASP CA C 56.93 0.2 1 315 . 34 ASP CB C 39.71 0.2 1 316 . 34 ASP N N 122.80 0.2 1 317 . 35 ALA H H 7.490 0.02 1 318 . 35 ALA HA H 4.314 0.02 1 319 . 35 ALA HB H 1.357 0.02 1 320 . 35 ALA C C 177.50 0.2 1 321 . 35 ALA CA C 52.25 0.2 1 322 . 35 ALA CB C 18.83 0.2 1 323 . 35 ALA N N 120.00 0.2 1 324 . 36 GLY H H 7.909 0.02 1 325 . 36 GLY HA2 H 4.152 0.02 2 326 . 36 GLY HA3 H 3.844 0.02 2 327 . 36 GLY C C 175.50 0.2 1 328 . 36 GLY CA C 45.48 0.2 1 329 . 36 GLY N N 105.90 0.2 1 330 . 37 LEU H H 7.416 0.02 1 331 . 37 LEU HA H 4.712 0.02 1 332 . 37 LEU HB2 H 1.902 0.02 2 333 . 37 LEU HB3 H 1.328 0.02 2 334 . 37 LEU HG H 1.432 0.02 1 335 . 37 LEU HD1 H 0.846 0.02 2 336 . 37 LEU HD2 H 0.747 0.02 2 337 . 37 LEU C C 177.10 0.2 1 338 . 37 LEU CA C 53.20 0.2 1 339 . 37 LEU CB C 39.71 0.2 1 340 . 37 LEU CG C 26.01 0.2 1 341 . 37 LEU CD1 C 27.37 0.2 2 342 . 37 LEU CD2 C 23.07 0.2 2 343 . 37 LEU N N 122.10 0.2 1 344 . 38 SER H H 7.841 0.02 1 345 . 38 SER HA H 4.176 0.02 1 346 . 38 SER HB2 H 3.961 0.02 2 347 . 38 SER HB3 H 3.857 0.02 2 348 . 38 SER C C 175.10 0.2 1 349 . 38 SER CA C 60.09 0.2 1 350 . 38 SER CB C 63.60 0.2 1 351 . 38 SER N N 115.60 0.2 1 352 . 39 GLN H H 9.138 0.02 1 353 . 39 GLN HA H 4.343 0.02 1 354 . 39 GLN HB2 H 2.177 0.02 2 355 . 39 GLN HB3 H 2.064 0.02 2 356 . 39 GLN HG2 H 2.530 0.02 2 357 . 39 GLN HG3 H 2.423 0.02 2 358 . 39 GLN HE21 H 7.601 0.02 2 359 . 39 GLN HE22 H 6.768 0.02 2 360 . 39 GLN C C 175.10 0.2 1 361 . 39 GLN CA C 56.23 0.2 1 362 . 39 GLN CB C 27.88 0.2 1 363 . 39 GLN CG C 33.64 0.2 1 364 . 39 GLN N N 119.40 0.2 1 365 . 39 GLN NE2 N 111.80 0.2 1 366 . 40 ILE H H 7.451 0.02 1 367 . 40 ILE HA H 4.539 0.02 1 368 . 40 ILE HB H 1.744 0.02 1 369 . 40 ILE HG12 H 1.549 0.02 2 370 . 40 ILE HG13 H 1.119 0.02 2 371 . 40 ILE HG2 H 0.612 0.02 1 372 . 40 ILE HD1 H 0.861 0.02 1 373 . 40 ILE C C 175.20 0.2 1 374 . 40 ILE CA C 60.87 0.2 1 375 . 40 ILE CB C 38.43 0.2 1 376 . 40 ILE CG1 C 27.91 0.2 1 377 . 40 ILE CG2 C 17.23 0.2 1 378 . 40 ILE CD1 C 15.03 0.2 1 379 . 40 ILE N N 120.30 0.2 1 380 . 41 SER H H 8.623 0.02 1 381 . 41 SER HA H 4.723 0.02 1 382 . 41 SER HB2 H 3.861 0.02 2 383 . 41 SER HB3 H 3.812 0.02 2 384 . 41 SER C C 173.40 0.2 1 385 . 41 SER CA C 56.58 0.2 1 386 . 41 SER CB C 64.77 0.2 1 387 . 41 SER N N 122.60 0.2 1 388 . 42 VAL H H 8.885 0.02 1 389 . 42 VAL HA H 5.121 0.02 1 390 . 42 VAL HB H 1.744 0.02 1 391 . 42 VAL HG1 H 0.756 0.02 1 392 . 42 VAL HG2 H 0.756 0.02 1 393 . 42 VAL C C 175.80 0.2 1 394 . 42 VAL CA C 60.86 0.2 1 395 . 42 VAL CB C 33.94 0.2 1 396 . 42 VAL CG1 C 21.77 0.2 1 397 . 42 VAL CG2 C 21.77 0.2 1 398 . 42 VAL N N 126.40 0.2 1 399 . 43 THR H H 8.281 0.02 1 400 . 43 THR HA H 4.695 0.02 1 401 . 43 THR HB H 4.370 0.02 1 402 . 43 THR HG2 H 1.139 0.02 1 403 . 43 THR C C 171.70 0.2 1 404 . 43 THR CA C 59.68 0.2 1 405 . 43 THR CB C 71.86 0.2 1 406 . 43 THR CG2 C 21.45 0.2 1 407 . 43 THR N N 118.60 0.2 1 408 . 44 ASN H H 8.198 0.02 1 409 . 44 ASN HA H 6.261 0.02 1 410 . 44 ASN HB2 H 2.547 0.02 2 411 . 44 ASN HB3 H 2.200 0.02 2 412 . 44 ASN HD21 H 7.145 0.02 2 413 . 44 ASN HD22 H 6.947 0.02 2 414 . 44 ASN C C 173.90 0.2 1 415 . 44 ASN CA C 51.31 0.2 1 416 . 44 ASN CB C 41.57 0.2 1 417 . 44 ASN N N 115.50 0.2 1 418 . 44 ASN ND2 N 117.20 0.2 1 419 . 45 SER H H 7.726 0.02 1 420 . 45 SER HA H 4.672 0.02 1 421 . 45 SER HB2 H 3.717 0.02 2 422 . 45 SER HB3 H 3.280 0.02 2 423 . 45 SER C C 173.00 0.2 1 424 . 45 SER CA C 57.54 0.2 1 425 . 45 SER CB C 67.07 0.2 1 426 . 45 SER N N 111.40 0.2 1 427 . 46 ALA H H 8.805 0.02 1 428 . 46 ALA HA H 4.710 0.02 1 429 . 46 ALA HB H 1.367 0.02 1 430 . 46 ALA C C 182.00 0.2 1 431 . 46 ALA CA C 51.77 0.2 1 432 . 46 ALA CB C 19.04 0.2 1 433 . 46 ALA N N 126.30 0.2 1 434 . 47 ILE H H 8.080 0.02 1 435 . 47 ILE HA H 3.445 0.02 1 436 . 47 ILE HB H 1.876 0.02 1 437 . 47 ILE HG12 H 1.558 0.02 2 438 . 47 ILE HG13 H 0.941 0.02 2 439 . 47 ILE HG2 H 0.785 0.02 1 440 . 47 ILE HD1 H 0.847 0.02 1 441 . 47 ILE C C 176.60 0.2 1 442 . 47 ILE CA C 64.27 0.2 1 443 . 47 ILE CB C 37.42 0.2 1 444 . 47 ILE CG1 C 30.03 0.2 1 445 . 47 ILE CG2 C 17.05 0.2 1 446 . 47 ILE CD1 C 13.65 0.2 1 447 . 47 ILE N N 125.80 0.2 1 448 . 48 ASN H H 8.760 0.02 1 449 . 48 ASN HA H 4.383 0.02 1 450 . 48 ASN HB2 H 2.777 0.02 2 451 . 48 ASN HB3 H 2.734 0.02 2 452 . 48 ASN HD21 H 7.522 0.02 2 453 . 48 ASN HD22 H 6.817 0.02 2 454 . 48 ASN C C 175.10 0.2 1 455 . 48 ASN CA C 54.44 0.2 1 456 . 48 ASN CB C 37.35 0.2 1 457 . 48 ASN N N 114.50 0.2 1 458 . 48 ASN ND2 N 110.90 0.2 1 459 . 49 ASN H H 7.230 0.02 1 460 . 49 ASN HA H 5.016 0.02 1 461 . 49 ASN HB2 H 3.063 0.02 2 462 . 49 ASN HB3 H 2.435 0.02 2 463 . 49 ASN HD21 H 7.751 0.02 2 464 . 49 ASN HD22 H 6.904 0.02 2 465 . 49 ASN C C 174.90 0.2 1 466 . 49 ASN CA C 51.60 0.2 1 467 . 49 ASN CB C 39.63 0.2 1 468 . 49 ASN N N 114.70 0.2 1 469 . 49 ASN ND2 N 112.10 0.2 1 470 . 50 LEU H H 7.373 0.02 1 471 . 50 LEU HA H 4.229 0.02 1 472 . 50 LEU HB2 H 1.768 0.02 2 473 . 50 LEU HB3 H 1.149 0.02 2 474 . 50 LEU HG H 2.162 0.02 1 475 . 50 LEU HD1 H 0.959 0.02 2 476 . 50 LEU HD2 H 0.844 0.02 2 477 . 50 LEU C C 174.10 0.2 1 478 . 50 LEU CA C 53.39 0.2 1 479 . 50 LEU CB C 41.76 0.2 1 480 . 50 LEU CG C 26.63 0.2 1 481 . 50 LEU CD1 C 26.86 0.2 2 482 . 50 LEU CD2 C 25.50 0.2 2 483 . 50 LEU N N 122.30 0.2 1 484 . 51 PRO HA H 4.057 0.02 1 485 . 51 PRO HB2 H 1.421 0.02 2 486 . 51 PRO HB3 H 1.655 0.02 2 487 . 51 PRO C C 175.80 0.2 1 488 . 51 PRO CA C 62.26 0.2 1 489 . 51 PRO CB C 29.36 0.2 1 490 . 52 PRO HA H 4.366 0.02 1 491 . 52 PRO HB2 H 2.302 0.02 2 492 . 52 PRO HB3 H 1.976 0.02 2 493 . 52 PRO HG2 H 2.049 0.02 2 494 . 52 PRO HG3 H 1.961 0.02 2 495 . 52 PRO HD2 H 3.718 0.02 2 496 . 52 PRO HD3 H 3.680 0.02 2 497 . 52 PRO C C 176.80 0.2 1 498 . 52 PRO CA C 63.82 0.2 1 499 . 52 PRO CB C 31.71 0.2 1 500 . 52 PRO CG C 27.28 0.2 1 501 . 52 PRO CD C 50.16 0.2 1 502 . 53 ASP H H 7.943 0.02 1 503 . 53 ASP HA H 4.590 0.02 1 504 . 53 ASP HB2 H 2.924 0.02 2 505 . 53 ASP HB3 H 2.443 0.02 2 506 . 53 ASP C C 175.40 0.2 1 507 . 53 ASP CA C 52.23 0.2 1 508 . 53 ASP CB C 39.67 0.2 1 509 . 53 ASP N N 114.80 0.2 1 510 . 54 VAL H H 7.021 0.02 1 511 . 54 VAL HA H 3.789 0.02 1 512 . 54 VAL HB H 1.833 0.02 1 513 . 54 VAL HG1 H 0.962 0.02 2 514 . 54 VAL HG2 H 0.874 0.02 2 515 . 54 VAL C C 172.90 0.2 1 516 . 54 VAL CA C 61.56 0.2 1 517 . 54 VAL CB C 32.47 0.2 1 518 . 54 VAL CG1 C 19.90 0.2 2 519 . 54 VAL CG2 C 25.07 0.2 2 520 . 54 VAL N N 117.40 0.2 1 521 . 55 ASP H H 8.069 0.02 1 522 . 55 ASP HA H 4.925 0.02 1 523 . 55 ASP HB2 H 2.735 0.02 1 524 . 55 ASP HB3 H 2.735 0.02 1 525 . 55 ASP C C 176.60 0.2 1 526 . 55 ASP CA C 56.78 0.2 1 527 . 55 ASP CB C 45.29 0.2 1 528 . 55 ASP N N 123.20 0.2 1 529 . 56 LEU H H 7.589 0.02 1 530 . 56 LEU HA H 5.210 0.02 1 531 . 56 LEU HB2 H 1.536 0.02 2 532 . 56 LEU HB3 H 1.269 0.02 2 533 . 56 LEU HG H 1.365 0.02 1 534 . 56 LEU HD1 H 0.739 0.02 2 535 . 56 LEU HD2 H 0.760 0.02 2 536 . 56 LEU C C 173.00 0.2 1 537 . 56 LEU CA C 54.04 0.2 1 538 . 56 LEU CB C 45.63 0.2 1 539 . 56 LEU CG C 27.71 0.2 1 540 . 56 LEU CD1 C 25.01 0.2 2 541 . 56 LEU CD2 C 25.77 0.2 2 542 . 56 LEU N N 123.20 0.2 1 543 . 57 VAL H H 8.797 0.02 1 544 . 57 VAL HA H 5.030 0.02 1 545 . 57 VAL HB H 1.825 0.02 1 546 . 57 VAL HG1 H 0.893 0.02 2 547 . 57 VAL HG2 H 0.642 0.02 2 548 . 57 VAL C C 175.10 0.2 1 549 . 57 VAL CA C 59.97 0.2 1 550 . 57 VAL CB C 32.93 0.2 1 551 . 57 VAL CG1 C 22.46 0.2 2 552 . 57 VAL CG2 C 23.82 0.2 2 553 . 57 VAL N N 126.30 0.2 1 554 . 58 ILE H H 9.283 0.02 1 555 . 58 ILE HA H 5.258 0.02 1 556 . 58 ILE HB H 1.777 0.02 1 557 . 58 ILE HG2 H 0.879 0.02 1 558 . 58 ILE HD1 H 0.711 0.02 1 559 . 58 ILE C C 174.90 0.2 1 560 . 58 ILE CA C 59.85 0.2 1 561 . 58 ILE CB C 39.92 0.2 1 562 . 58 ILE CG2 C 17.94 0.2 1 563 . 58 ILE CD1 C 14.62 0.2 1 564 . 58 ILE N N 131.70 0.2 1 565 . 59 THR H H 8.524 0.02 1 566 . 59 THR HA H 5.035 0.02 1 567 . 59 THR HB H 4.370 0.02 1 568 . 59 THR HG2 H 1.236 0.02 1 569 . 59 THR C C 173.90 0.2 1 570 . 59 THR CA C 58.69 0.2 1 571 . 59 THR CB C 73.25 0.2 1 572 . 59 THR CG2 C 22.78 0.2 1 573 . 59 THR N N 115.60 0.2 1 574 . 60 HIS H H 9.490 0.02 1 575 . 60 HIS HA H 4.399 0.02 1 576 . 60 HIS HB2 H 3.066 0.02 2 577 . 60 HIS HB3 H 2.927 0.02 2 578 . 60 HIS HD2 H 6.723 0.02 1 579 . 60 HIS C C 177.50 0.2 1 580 . 60 HIS CA C 57.57 0.2 1 581 . 60 HIS CB C 31.82 0.2 1 582 . 60 HIS N N 120.90 0.2 1 583 . 61 ARG H H 8.062 0.02 1 584 . 61 ARG HA H 4.231 0.02 1 585 . 61 ARG HB2 H 1.676 0.02 2 586 . 61 ARG HB3 H 1.558 0.02 2 587 . 61 ARG HG2 H 1.562 0.02 2 588 . 61 ARG HG3 H 1.419 0.02 2 589 . 61 ARG HD2 H 3.042 0.02 1 590 . 61 ARG HD3 H 3.042 0.02 1 591 . 61 ARG C C 177.40 0.2 1 592 . 61 ARG CA C 58.80 0.2 1 593 . 61 ARG CB C 30.38 0.2 1 594 . 61 ARG CG C 25.92 0.2 1 595 . 61 ARG CD C 42.27 0.2 1 596 . 61 ARG N N 126.80 0.2 1 597 . 62 ASP H H 11.360 0.02 1 598 . 62 ASP HA H 4.611 0.02 1 599 . 62 ASP HB2 H 2.825 0.02 1 600 . 62 ASP HB3 H 2.825 0.02 1 601 . 62 ASP C C 177.10 0.2 1 602 . 62 ASP CA C 57.14 0.2 1 603 . 62 ASP CB C 39.76 0.2 1 604 . 62 ASP N N 123.60 0.2 1 605 . 63 LEU H H 8.866 0.02 1 606 . 63 LEU HA H 4.780 0.02 1 607 . 63 LEU HB2 H 2.043 0.02 2 608 . 63 LEU HB3 H 1.869 0.02 2 609 . 63 LEU HG H 1.813 0.02 1 610 . 63 LEU HD1 H 1.084 0.02 2 611 . 63 LEU HD2 H 0.978 0.02 2 612 . 63 LEU C C 177.80 0.2 1 613 . 63 LEU CA C 54.64 0.2 1 614 . 63 LEU CB C 43.54 0.2 1 615 . 63 LEU CG C 28.58 0.2 1 616 . 63 LEU CD1 C 25.34 0.2 2 617 . 63 LEU CD2 C 24.33 0.2 2 618 . 63 LEU N N 120.50 0.2 1 619 . 64 THR H H 7.752 0.02 1 620 . 64 THR HA H 3.959 0.02 1 621 . 64 THR HB H 3.838 0.02 1 622 . 64 THR HG2 H 1.112 0.02 1 623 . 64 THR C C 175.30 0.2 1 624 . 64 THR CA C 66.70 0.2 1 625 . 64 THR CB C 69.09 0.2 1 626 . 64 THR CG2 C 22.11 0.2 1 627 . 64 THR N N 119.00 0.2 1 628 . 65 GLU H H 9.035 0.02 1 629 . 65 GLU HA H 3.871 0.02 1 630 . 65 GLU HB2 H 1.975 0.02 1 631 . 65 GLU HB3 H 1.975 0.02 1 632 . 65 GLU HG2 H 2.265 0.02 2 633 . 65 GLU HG3 H 2.158 0.02 2 634 . 65 GLU C C 179.00 0.2 1 635 . 65 GLU CA C 60.33 0.2 1 636 . 65 GLU CB C 28.46 0.2 1 637 . 65 GLU CG C 36.32 0.2 1 638 . 65 GLU N N 120.60 0.2 1 639 . 66 ARG H H 7.766 0.02 1 640 . 66 ARG HA H 3.923 0.02 1 641 . 66 ARG HB2 H 1.930 0.02 1 642 . 66 ARG HB3 H 1.930 0.02 1 643 . 66 ARG HG2 H 1.867 0.02 2 644 . 66 ARG HG3 H 1.619 0.02 2 645 . 66 ARG HD2 H 3.304 0.02 2 646 . 66 ARG HD3 H 3.132 0.02 2 647 . 66 ARG C C 179.60 0.2 1 648 . 66 ARG CA C 59.27 0.2 1 649 . 66 ARG CB C 30.40 0.2 1 650 . 66 ARG CG C 27.51 0.2 1 651 . 66 ARG CD C 44.18 0.2 1 652 . 66 ARG N N 118.90 0.2 1 653 . 67 ALA H H 8.039 0.02 1 654 . 67 ALA HA H 3.869 0.02 1 655 . 67 ALA HB H 1.471 0.02 1 656 . 67 ALA C C 178.60 0.2 1 657 . 67 ALA CA C 55.57 0.2 1 658 . 67 ALA CB C 18.45 0.2 1 659 . 67 ALA N N 123.20 0.2 1 660 . 68 MET H H 8.550 0.02 1 661 . 68 MET HA H 3.088 0.02 1 662 . 68 MET HB2 H 1.775 0.02 2 663 . 68 MET HB3 H 1.662 0.02 2 664 . 68 MET HG2 H 1.958 0.02 2 665 . 68 MET HG3 H 1.569 0.02 2 666 . 68 MET C C 177.20 0.2 1 667 . 68 MET CA C 58.81 0.2 1 668 . 68 MET CB C 32.37 0.2 1 669 . 68 MET CG C 31.58 0.2 1 670 . 68 MET N N 118.80 0.2 1 671 . 69 ARG H H 7.270 0.02 1 672 . 69 ARG HA H 3.982 0.02 1 673 . 69 ARG HB2 H 1.838 0.02 1 674 . 69 ARG HB3 H 1.838 0.02 1 675 . 69 ARG HG2 H 1.777 0.02 2 676 . 69 ARG HG3 H 1.604 0.02 2 677 . 69 ARG HD2 H 3.204 0.02 2 678 . 69 ARG HD3 H 3.156 0.02 2 679 . 69 ARG C C 178.00 0.2 1 680 . 69 ARG CA C 58.12 0.2 1 681 . 69 ARG CB C 30.20 0.2 1 682 . 69 ARG CG C 27.78 0.2 1 683 . 69 ARG CD C 43.37 0.2 1 684 . 69 ARG N N 115.40 0.2 1 685 . 70 GLN H H 7.377 0.02 1 686 . 70 GLN HA H 4.062 0.02 1 687 . 70 GLN HB2 H 2.146 0.02 1 688 . 70 GLN HB3 H 2.146 0.02 1 689 . 70 GLN HG2 H 2.875 0.02 2 690 . 70 GLN HG3 H 2.398 0.02 2 691 . 70 GLN HE21 H 7.548 0.02 2 692 . 70 GLN HE22 H 6.905 0.02 2 693 . 70 GLN C C 176.80 0.2 1 694 . 70 GLN CA C 57.87 0.2 1 695 . 70 GLN CB C 28.81 0.2 1 696 . 70 GLN CG C 32.81 0.2 1 697 . 70 GLN N N 118.30 0.2 1 698 . 70 GLN NE2 N 111.80 0.2 1 699 . 71 VAL H H 7.870 0.02 1 700 . 71 VAL HA H 4.682 0.02 1 701 . 71 VAL HB H 2.140 0.02 1 702 . 71 VAL HG1 H 0.955 0.02 2 703 . 71 VAL HG2 H 0.907 0.02 2 704 . 71 VAL C C 173.80 0.2 1 705 . 71 VAL CA C 58.18 0.2 1 706 . 71 VAL CB C 32.46 0.2 1 707 . 71 VAL CG1 C 21.38 0.2 2 708 . 71 VAL CG2 C 24.10 0.2 2 709 . 71 VAL N N 111.90 0.2 1 710 . 72 PRO HA H 4.686 0.02 1 711 . 72 PRO HB2 H 2.442 0.02 2 712 . 72 PRO HB3 H 1.957 0.02 2 713 . 72 PRO HG2 H 2.080 0.02 2 714 . 72 PRO HG3 H 1.995 0.02 2 715 . 72 PRO HD2 H 3.735 0.02 2 716 . 72 PRO HD3 H 3.368 0.02 2 717 . 72 PRO C C 178.30 0.2 1 718 . 72 PRO CA C 65.00 0.2 1 719 . 72 PRO CB C 32.16 0.2 1 720 . 72 PRO CG C 27.05 0.2 1 721 . 72 PRO CD C 50.33 0.2 1 722 . 73 GLN H H 9.112 0.02 1 723 . 73 GLN HA H 4.374 0.02 1 724 . 73 GLN HB2 H 2.178 0.02 2 725 . 73 GLN HE21 H 7.702 0.02 2 726 . 73 GLN HE22 H 7.063 0.02 2 727 . 73 GLN C C 176.40 0.2 1 728 . 73 GLN CA C 56.29 0.2 1 729 . 73 GLN CB C 27.78 0.2 1 730 . 73 GLN N N 115.30 0.2 1 731 . 73 GLN NE2 N 112.30 0.2 1 732 . 74 ALA H H 7.134 0.02 1 733 . 74 ALA HA H 4.366 0.02 1 734 . 74 ALA HB H 1.013 0.02 1 735 . 74 ALA C C 176.20 0.2 1 736 . 74 ALA CA C 51.38 0.2 1 737 . 74 ALA CB C 19.99 0.2 1 738 . 74 ALA N N 122.80 0.2 1 739 . 75 GLN H H 7.634 0.02 1 740 . 75 GLN HA H 4.474 0.02 1 741 . 75 GLN HB2 H 1.983 0.02 2 742 . 75 GLN HB3 H 1.897 0.02 2 743 . 75 GLN HG2 H 2.454 0.02 2 744 . 75 GLN HG3 H 2.238 0.02 2 745 . 75 GLN HE21 H 7.651 0.02 2 746 . 75 GLN HE22 H 6.504 0.02 2 747 . 75 GLN C C 174.90 0.2 1 748 . 75 GLN CA C 55.56 0.2 1 749 . 75 GLN CB C 30.20 0.2 1 750 . 75 GLN CG C 34.30 0.2 1 751 . 75 GLN N N 116.50 0.2 1 752 . 75 GLN NE2 N 110.60 0.2 1 753 . 76 HIS H H 8.720 0.02 1 754 . 76 HIS HA H 5.200 0.02 1 755 . 76 HIS HB2 H 2.852 0.02 2 756 . 76 HIS HB3 H 2.688 0.02 2 757 . 76 HIS HD2 H 6.976 0.02 1 758 . 76 HIS C C 175.50 0.2 1 759 . 76 HIS CA C 56.49 0.2 1 760 . 76 HIS CB C 33.91 0.2 1 761 . 76 HIS N N 123.00 0.2 1 762 . 77 ILE H H 8.755 0.02 1 763 . 77 ILE HA H 4.354 0.02 1 764 . 77 ILE HB H 1.571 0.02 1 765 . 77 ILE HG12 H 1.404 0.02 2 766 . 77 ILE HG13 H 1.137 0.02 2 767 . 77 ILE HG2 H 0.891 0.02 1 768 . 77 ILE HD1 H 0.815 0.02 1 769 . 77 ILE C C 173.70 0.2 1 770 . 77 ILE CA C 60.15 0.2 1 771 . 77 ILE CB C 41.55 0.2 1 772 . 77 ILE CG1 C 27.68 0.2 1 773 . 77 ILE CG2 C 17.39 0.2 1 774 . 77 ILE CD1 C 14.01 0.2 1 775 . 77 ILE N N 125.10 0.2 1 776 . 78 SER H H 8.354 0.02 1 777 . 78 SER HA H 5.634 0.02 1 778 . 78 SER HB2 H 3.629 0.02 2 779 . 78 SER HB3 H 3.507 0.02 2 780 . 78 SER C C 173.00 0.2 1 781 . 78 SER CA C 56.65 0.2 1 782 . 78 SER CB C 65.66 0.2 1 783 . 78 SER N N 120.70 0.2 1 784 . 79 LEU H H 8.516 0.02 1 785 . 79 LEU HA H 4.660 0.02 1 786 . 79 LEU HB2 H 1.592 0.02 2 787 . 79 LEU HB3 H 1.364 0.02 2 788 . 79 LEU HG H 1.156 0.02 1 789 . 79 LEU HD1 H 0.569 0.02 2 790 . 79 LEU HD2 H -0.382 0.02 2 791 . 79 LEU C C 176.60 0.2 1 792 . 79 LEU CA C 53.01 0.2 1 793 . 79 LEU CB C 43.82 0.2 1 794 . 79 LEU CG C 25.65 0.2 1 795 . 79 LEU CD1 C 26.78 0.2 2 796 . 79 LEU CD2 C 20.28 0.2 2 797 . 79 LEU N N 119.40 0.2 1 798 . 80 THR H H 8.415 0.02 1 799 . 80 THR HA H 4.000 0.02 1 800 . 80 THR HB H 4.245 0.02 1 801 . 80 THR HG2 H 0.952 0.02 1 802 . 80 THR C C 173.60 0.2 1 803 . 80 THR CA C 61.96 0.2 1 804 . 80 THR CB C 69.62 0.2 1 805 . 80 THR CG2 C 21.74 0.2 1 806 . 80 THR N N 107.60 0.2 1 807 . 81 ASN H H 7.623 0.02 1 808 . 81 ASN HA H 4.930 0.02 1 809 . 81 ASN HB2 H 2.846 0.02 1 810 . 81 ASN HB3 H 2.846 0.02 1 811 . 81 ASN HD21 H 7.812 0.02 2 812 . 81 ASN HD22 H 7.026 0.02 2 813 . 81 ASN C C 175.40 0.2 1 814 . 81 ASN CA C 51.70 0.2 1 815 . 81 ASN CB C 40.19 0.2 1 816 . 81 ASN N N 121.50 0.2 1 817 . 81 ASN ND2 N 112.10 0.2 1 818 . 82 PHE H H 9.362 0.02 1 819 . 82 PHE HA H 4.220 0.02 1 820 . 82 PHE HB2 H 3.033 0.02 2 821 . 82 PHE HB3 H 2.869 0.02 2 822 . 82 PHE C C 176.50 0.2 1 823 . 82 PHE CA C 61.27 0.2 1 824 . 82 PHE CB C 39.74 0.2 1 825 . 82 PHE N N 123.00 0.2 1 826 . 83 LEU H H 8.435 0.02 1 827 . 83 LEU HA H 4.678 0.02 1 828 . 83 LEU HB2 H 1.873 0.02 2 829 . 83 LEU HB3 H 1.781 0.02 2 830 . 83 LEU HG H 1.676 0.02 1 831 . 83 LEU HD1 H 0.992 0.02 2 832 . 83 LEU HD2 H 0.872 0.02 2 833 . 83 LEU C C 176.40 0.2 1 834 . 83 LEU CA C 53.42 0.2 1 835 . 83 LEU CB C 39.95 0.2 1 836 . 83 LEU CG C 27.39 0.2 1 837 . 83 LEU CD1 C 25.04 0.2 2 838 . 83 LEU CD2 C 23.02 0.2 2 839 . 83 LEU N N 119.50 0.2 1 840 . 84 ASP H H 6.698 0.02 1 841 . 84 ASP HA H 4.432 0.02 1 842 . 84 ASP HB2 H 2.758 0.02 2 843 . 84 ASP HB3 H 2.686 0.02 2 844 . 84 ASP C C 174.30 0.2 1 845 . 84 ASP CA C 53.55 0.2 1 846 . 84 ASP CB C 40.04 0.2 1 847 . 84 ASP N N 118.80 0.2 1 848 . 85 SER H H 8.338 0.02 1 849 . 85 SER HA H 4.075 0.02 1 850 . 85 SER HB2 H 3.979 0.02 2 851 . 85 SER HB3 H 3.929 0.02 2 852 . 85 SER C C 177.10 0.2 1 853 . 85 SER CA C 61.78 0.2 1 854 . 85 SER CB C 63.18 0.2 1 855 . 85 SER N N 121.60 0.2 1 856 . 86 GLY H H 8.704 0.02 1 857 . 86 GLY HA2 H 3.934 0.02 2 858 . 86 GLY HA3 H 3.825 0.02 2 859 . 86 GLY C C 176.40 0.2 1 860 . 86 GLY CA C 47.24 0.2 1 861 . 86 GLY N N 112.20 0.2 1 862 . 87 LEU H H 7.668 0.02 1 863 . 87 LEU HA H 4.081 0.02 1 864 . 87 LEU HB2 H 1.504 0.02 2 865 . 87 LEU HB3 H 1.269 0.02 2 866 . 87 LEU HG H 1.398 0.02 1 867 . 87 LEU HD1 H 0.809 0.02 2 868 . 87 LEU HD2 H 0.671 0.02 2 869 . 87 LEU C C 179.60 0.2 1 870 . 87 LEU CA C 57.64 0.2 1 871 . 87 LEU CB C 40.82 0.2 1 872 . 87 LEU CG C 27.54 0.2 1 873 . 87 LEU CD1 C 24.49 0.2 2 874 . 87 LEU CD2 C 24.85 0.2 2 875 . 87 LEU N N 125.80 0.2 1 876 . 88 TYR H H 7.401 0.02 1 877 . 88 TYR HA H 4.374 0.02 1 878 . 88 TYR HB2 H 3.064 0.02 2 879 . 88 TYR HB3 H 2.742 0.02 2 880 . 88 TYR HD1 H 6.686 0.02 1 881 . 88 TYR HD2 H 6.686 0.02 1 882 . 88 TYR HE1 H 6.636 0.02 1 883 . 88 TYR HE2 H 6.636 0.02 1 884 . 88 TYR C C 179.10 0.2 1 885 . 88 TYR CA C 59.08 0.2 1 886 . 88 TYR CB C 37.09 0.2 1 887 . 88 TYR N N 116.60 0.2 1 888 . 89 THR H H 8.846 0.02 1 889 . 89 THR HA H 3.924 0.02 1 890 . 89 THR HB H 4.359 0.02 1 891 . 89 THR HG2 H 1.240 0.02 1 892 . 89 THR C C 175.60 0.2 1 893 . 89 THR CA C 67.52 0.2 1 894 . 89 THR CB C 67.81 0.2 1 895 . 89 THR CG2 C 21.52 0.2 1 896 . 89 THR N N 120.90 0.2 1 897 . 90 SER H H 8.147 0.02 1 898 . 90 SER HA H 4.257 0.02 1 899 . 90 SER HB2 H 3.995 0.02 1 900 . 90 SER HB3 H 3.995 0.02 1 901 . 90 SER C C 177.10 0.2 1 902 . 90 SER CA C 61.71 0.2 1 903 . 90 SER CB C 62.49 0.2 1 904 . 90 SER N N 118.60 0.2 1 905 . 91 LEU H H 8.651 0.02 1 906 . 91 LEU HA H 4.036 0.02 1 907 . 91 LEU HB2 H 1.774 0.02 2 908 . 91 LEU HB3 H 1.607 0.02 2 909 . 91 LEU HG H 1.571 0.02 1 910 . 91 LEU HD1 H 0.855 0.02 2 911 . 91 LEU HD2 H 0.844 0.02 2 912 . 91 LEU C C 177.90 0.2 1 913 . 91 LEU CA C 58.04 0.2 1 914 . 91 LEU CB C 42.05 0.2 1 915 . 91 LEU CG C 27.06 0.2 1 916 . 91 LEU CD1 C 26.17 0.2 2 917 . 91 LEU CD2 C 23.46 0.2 2 918 . 91 LEU N N 122.10 0.2 1 919 . 92 THR H H 7.933 0.02 1 920 . 92 THR HA H 3.540 0.02 1 921 . 92 THR HB H 4.310 0.02 1 922 . 92 THR HG2 H 1.006 0.02 1 923 . 92 THR C C 175.80 0.2 1 924 . 92 THR CA C 69.00 0.2 1 925 . 92 THR CB C 67.84 0.2 1 926 . 92 THR CG2 C 21.85 0.2 1 927 . 92 THR N N 116.50 0.2 1 928 . 93 GLU H H 8.210 0.02 1 929 . 93 GLU HA H 3.912 0.02 1 930 . 93 GLU HB2 H 2.222 0.02 2 931 . 93 GLU HB3 H 2.050 0.02 2 932 . 93 GLU HG2 H 2.486 0.02 2 933 . 93 GLU HG3 H 2.247 0.02 2 934 . 93 GLU C C 180.00 0.2 1 935 . 93 GLU CA C 59.81 0.2 1 936 . 93 GLU CB C 29.15 0.2 1 937 . 93 GLU CG C 36.41 0.2 1 938 . 93 GLU N N 119.90 0.2 1 939 . 94 ARG H H 8.026 0.02 1 940 . 94 ARG HA H 4.103 0.02 1 941 . 94 ARG HB2 H 2.044 0.02 2 942 . 94 ARG HB3 H 1.897 0.02 2 943 . 94 ARG HG2 H 1.953 0.02 2 944 . 94 ARG HG3 H 1.697 0.02 2 945 . 94 ARG HD2 H 3.158 0.02 1 946 . 94 ARG HD3 H 3.158 0.02 1 947 . 94 ARG C C 179.80 0.2 1 948 . 94 ARG CA C 59.28 0.2 1 949 . 94 ARG CB C 30.58 0.2 1 950 . 94 ARG CG C 27.41 0.2 1 951 . 94 ARG CD C 43.95 0.2 1 952 . 94 ARG N N 120.20 0.2 1 953 . 95 LEU H H 8.379 0.02 1 954 . 95 LEU HA H 3.921 0.02 1 955 . 95 LEU HB2 H 2.028 0.02 2 956 . 95 LEU HB3 H 1.163 0.02 2 957 . 95 LEU HG H 1.761 0.02 1 958 . 95 LEU HD1 H 0.819 0.02 2 959 . 95 LEU HD2 H 0.687 0.02 2 960 . 95 LEU C C 179.10 0.2 1 961 . 95 LEU CA C 58.33 0.2 1 962 . 95 LEU CB C 41.93 0.2 1 963 . 95 LEU CG C 26.72 0.2 1 964 . 95 LEU CD1 C 23.74 0.2 2 965 . 95 LEU CD2 C 26.76 0.2 2 966 . 95 LEU N N 122.60 0.2 1 967 . 96 VAL H H 8.700 0.02 1 968 . 96 VAL HA H 3.493 0.02 1 969 . 96 VAL HB H 2.142 0.02 1 970 . 96 VAL HG1 H 1.106 0.02 2 971 . 96 VAL HG2 H 0.931 0.02 2 972 . 96 VAL C C 178.90 0.2 1 973 . 96 VAL CA C 66.92 0.2 1 974 . 96 VAL CB C 32.12 0.2 1 975 . 96 VAL CG1 C 24.00 0.2 2 976 . 96 VAL CG2 C 21.18 0.2 2 977 . 96 VAL N N 121.10 0.2 1 978 . 97 ALA H H 7.938 0.02 1 979 . 97 ALA HA H 4.066 0.02 1 980 . 97 ALA HB H 1.471 0.02 1 981 . 97 ALA C C 179.60 0.2 1 982 . 97 ALA CA C 54.69 0.2 1 983 . 97 ALA CB C 18.07 0.2 1 984 . 97 ALA N N 120.70 0.2 1 985 . 98 ALA H H 7.672 0.02 1 986 . 98 ALA HA H 4.245 0.02 1 987 . 98 ALA HB H 1.357 0.02 1 988 . 98 ALA C C 178.70 0.2 1 989 . 98 ALA CA C 53.38 0.2 1 990 . 98 ALA CB C 19.17 0.2 1 991 . 98 ALA N N 117.50 0.2 1 992 . 99 GLN H H 7.752 0.02 1 993 . 99 GLN HA H 4.313 0.02 1 994 . 99 GLN HB2 H 2.246 0.02 2 995 . 99 GLN HB3 H 1.895 0.02 2 996 . 99 GLN HG2 H 2.463 0.02 1 997 . 99 GLN HG3 H 2.463 0.02 1 998 . 99 GLN HE21 H 7.401 0.02 2 999 . 99 GLN HE22 H 7.125 0.02 2 1000 . 99 GLN C C 176.60 0.2 1 1001 . 99 GLN CA C 56.51 0.2 1 1002 . 99 GLN CB C 28.53 0.2 1 1003 . 99 GLN CG C 34.00 0.2 1 1004 . 99 GLN N N 115.10 0.2 1 1005 . 99 GLN NE2 N 111.10 0.2 1 1006 . 100 ARG H H 7.959 0.02 1 1007 . 100 ARG HA H 4.294 0.02 1 1008 . 100 ARG HB2 H 1.823 0.02 1 1009 . 100 ARG HB3 H 1.823 0.02 1 1010 . 100 ARG HG2 H 1.593 0.02 1 1011 . 100 ARG HG3 H 1.593 0.02 1 1012 . 100 ARG HD2 H 3.163 0.02 1 1013 . 100 ARG HD3 H 3.163 0.02 1 1014 . 100 ARG C C 176.20 0.2 1 1015 . 100 ARG CA C 56.69 0.2 1 1016 . 100 ARG CB C 30.61 0.2 1 1017 . 100 ARG CG C 27.14 0.2 1 1018 . 100 ARG CD C 43.36 0.2 1 1019 . 100 ARG N N 119.90 0.2 1 1020 . 101 HIS H H 8.361 0.02 1 1021 . 101 HIS HA H 4.749 0.02 1 1022 . 101 HIS HB2 H 3.241 0.02 2 1023 . 101 HIS HB3 H 3.163 0.02 2 1024 . 101 HIS HD2 H 7.126 0.02 1 1025 . 101 HIS C C 175.20 0.2 1 1026 . 101 HIS CA C 55.93 0.2 1 1027 . 101 HIS CB C 29.63 0.2 1 1028 . 101 HIS N N 120.00 0.2 1 1029 . 102 THR H H 8.170 0.02 1 1030 . 102 THR HA H 4.305 0.02 1 1031 . 102 THR HB H 4.221 0.02 1 1032 . 102 THR HG2 H 1.186 0.02 1 1033 . 102 THR C C 174.50 0.2 1 1034 . 102 THR CA C 62.02 0.2 1 1035 . 102 THR CB C 69.93 0.2 1 1036 . 102 THR CG2 C 21.63 0.2 1 1037 . 102 THR N N 115.50 0.2 1 1038 . 103 ALA H H 8.429 0.02 1 1039 . 103 ALA HA H 4.296 0.02 1 1040 . 103 ALA HB H 1.391 0.02 1 1041 . 103 ALA C C 177.80 0.2 1 1042 . 103 ALA CA C 52.93 0.2 1 1043 . 103 ALA CB C 19.07 0.2 1 1044 . 103 ALA N N 125.80 0.2 1 1045 . 104 ASN H H 8.410 0.02 1 1046 . 104 ASN HA H 4.635 0.02 1 1047 . 104 ASN HB2 H 2.814 0.02 2 1048 . 104 ASN HB3 H 2.742 0.02 2 1049 . 104 ASN HD21 H 7.668 0.02 2 1050 . 104 ASN HD22 H 6.984 0.02 2 1051 . 104 ASN C C 175.50 0.2 1 1052 . 104 ASN CA C 53.68 0.2 1 1053 . 104 ASN CB C 38.70 0.2 1 1054 . 104 ASN N N 117.60 0.2 1 1055 . 104 ASN ND2 N 113.10 0.2 1 1056 . 105 GLU H H 8.342 0.02 1 1057 . 105 GLU HA H 4.217 0.02 1 1058 . 105 GLU HB2 H 2.033 0.02 2 1059 . 105 GLU HB3 H 1.945 0.02 2 1060 . 105 GLU HG2 H 2.262 0.02 2 1061 . 105 GLU HG3 H 2.231 0.02 2 1062 . 105 GLU C C 176.60 0.2 1 1063 . 105 GLU CA C 56.85 0.2 1 1064 . 105 GLU CB C 30.11 0.2 1 1065 . 105 GLU CG C 36.23 0.2 1 1066 . 105 GLU N N 121.00 0.2 1 1067 . 106 GLU H H 8.378 0.02 1 1068 . 106 GLU HA H 4.211 0.02 1 1069 . 106 GLU HB2 H 2.000 0.02 2 1070 . 106 GLU HB3 H 1.924 0.02 2 1071 . 106 GLU C C 176.60 0.2 1 1072 . 106 GLU CA C 56.80 0.2 1 1073 . 106 GLU CB C 30.06 0.2 1 1074 . 106 GLU N N 121.70 0.2 1 1075 . 107 LYS H H 8.264 0.02 1 1076 . 107 LYS HA H 4.284 0.02 1 1077 . 107 LYS HB2 H 1.772 0.02 2 1078 . 107 LYS HB3 H 1.729 0.02 2 1079 . 107 LYS C C 176.80 0.2 1 1080 . 107 LYS CA C 56.41 0.2 1 1081 . 107 LYS CB C 32.86 0.2 1 1082 . 107 LYS N N 122.20 0.2 1 1083 . 108 VAL H H 8.150 0.02 1 1084 . 108 VAL HA H 4.036 0.02 1 1085 . 108 VAL HB H 2.044 0.02 1 1086 . 108 VAL HG1 H 0.922 0.02 1 1087 . 108 VAL HG2 H 0.922 0.02 1 1088 . 108 VAL C C 176.40 0.2 1 1089 . 108 VAL CA C 62.54 0.2 1 1090 . 108 VAL CB C 32.53 0.2 1 1091 . 108 VAL CG1 C 20.87 0.2 2 1092 . 108 VAL N N 121.50 0.2 1 1093 . 109 LYS H H 8.396 0.02 1 1094 . 109 LYS HA H 4.248 0.02 1 1095 . 109 LYS HB2 H 1.777 0.02 2 1096 . 109 LYS HB3 H 1.745 0.02 2 1097 . 109 LYS C C 176.40 0.2 1 1098 . 109 LYS CA C 56.70 0.2 1 1099 . 109 LYS CB C 32.87 0.2 1 1100 . 109 LYS N N 125.20 0.2 1 1101 . 110 ASP H H 8.395 0.02 1 1102 . 110 ASP HA H 4.574 0.02 1 1103 . 110 ASP HB2 H 2.692 0.02 2 1104 . 110 ASP HB3 H 2.614 0.02 2 1105 . 110 ASP C C 176.40 0.2 1 1106 . 110 ASP CA C 54.60 0.2 1 1107 . 110 ASP CB C 41.16 0.2 1 1108 . 110 ASP N N 121.80 0.2 1 1109 . 111 SER H H 8.272 0.02 1 1110 . 111 SER HA H 4.371 0.02 1 1111 . 111 SER HB2 H 3.867 0.02 1 1112 . 111 SER HB3 H 3.867 0.02 1 1113 . 111 SER C C 174.70 0.2 1 1114 . 111 SER CA C 58.74 0.2 1 1115 . 111 SER CB C 63.69 0.2 1 1116 . 111 SER N N 116.20 0.2 1 1117 . 112 LEU H H 8.286 0.02 1 1118 . 112 LEU HA H 4.329 0.02 1 1119 . 112 LEU HB2 H 1.664 0.02 2 1120 . 112 LEU HB3 H 1.574 0.02 2 1121 . 112 LEU HG H 1.603 0.02 1 1122 . 112 LEU HD1 H 0.905 0.02 2 1123 . 112 LEU HD2 H 0.844 0.02 2 1124 . 112 LEU C C 177.50 0.2 1 1125 . 112 LEU CA C 55.37 0.2 1 1126 . 112 LEU CB C 42.02 0.2 1 1127 . 112 LEU CG C 26.92 0.2 1 1128 . 112 LEU CD1 C 24.89 0.2 2 1129 . 112 LEU CD2 C 23.33 0.2 2 1130 . 112 LEU N N 123.50 0.2 1 1131 . 113 LYS H H 8.118 0.02 1 1132 . 113 LYS HA H 4.273 0.02 1 1133 . 113 LYS HB2 H 1.791 0.02 2 1134 . 113 LYS HB3 H 1.706 0.02 2 1135 . 113 LYS C C 176.20 0.2 1 1136 . 113 LYS CA C 56.40 0.2 1 1137 . 113 LYS CB C 33.07 0.2 1 1138 . 113 LYS N N 121.40 0.2 1 1139 . 114 ASP H H 8.304 0.02 1 1140 . 114 ASP HA H 4.551 0.02 1 1141 . 114 ASP HB2 H 2.573 0.02 1 1142 . 114 ASP HB3 H 2.573 0.02 1 1143 . 114 ASP C C 175.80 0.2 1 1144 . 114 ASP CA C 54.39 0.2 1 1145 . 114 ASP CB C 41.29 0.2 1 1146 . 114 ASP N N 121.30 0.2 1 1147 . 115 SER H H 7.975 0.02 1 1148 . 115 SER HA H 4.367 0.02 1 1149 . 115 SER HB2 H 3.731 0.02 1 1150 . 115 SER HB3 H 3.731 0.02 1 1151 . 115 SER C C 173.90 0.2 1 1152 . 115 SER CA C 58.05 0.2 1 1153 . 115 SER CB C 64.06 0.2 1 1154 . 115 SER N N 115.00 0.2 1 1155 . 116 PHE H H 8.330 0.02 1 1156 . 116 PHE HA H 4.663 0.02 1 1157 . 116 PHE HB2 H 3.225 0.02 2 1158 . 116 PHE HB3 H 2.940 0.02 2 1159 . 116 PHE C C 174.70 0.2 1 1160 . 116 PHE CA C 57.52 0.2 1 1161 . 116 PHE CB C 39.55 0.2 1 1162 . 116 PHE N N 122.00 0.2 1 1163 . 117 ASP H H 7.975 0.02 1 1164 . 117 ASP HA H 4.381 0.02 1 1165 . 117 ASP HB2 H 2.650 0.02 2 1166 . 117 ASP HB3 H 2.558 0.02 2 1167 . 117 ASP C C 180.80 0.2 1 1168 . 117 ASP CA C 55.83 0.2 1 1169 . 117 ASP CB C 42.19 0.2 1 1170 . 117 ASP N N 126.40 0.2 1 stop_ save_