data_7269 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N sequence-specific backbone and sidechain resonance assignments for dockerin-containing C-terminal region of the NagH hyaluronidase from Clostridium perfringens ; _BMRB_accession_number 7269 _BMRB_flat_file_name bmr7269.str _Entry_type new _Submission_date 2006-08-18 _Accession_date 2006-08-18 _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 Chitayat Seth . . 2 Adams Jarrett J. . 3 Smith Steven P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 734 "13C chemical shifts" 519 "15N chemical shifts" 145 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-31 update BMRB 'complete entry citation' 2007-06-27 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignment of backbone and side chain resonances for a dockerin-containing C-terminal fragment of the putative mu-toxin from Clostridium perfringens' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636814 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chitayat Seth . . 2 Adams Jarrett J. . 3 Smith Steven P. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 1 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13 _Page_last 15 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name fivar_doc _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label fiv_doc $fiv_doc stop_ _System_molecular_weight 16000 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details 'Single Polypeptide' save_ ######################## # Monomeric polymers # ######################## save_fiv_doc _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common fiv_doc _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; MDKTNLGELINQGKSLLDES VEGFNVGEYHKGAKDGLTVE INKAEEVFNKEDATEEEINL AKESLEGAIARFNSLLIEES TGDFNGNGKIDIGDLAMVSK NIGSTTNTSLDLNKDGSIDE YEISFINHRILNLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 LYS 4 THR 5 ASN 6 LEU 7 GLY 8 GLU 9 LEU 10 ILE 11 ASN 12 GLN 13 GLY 14 LYS 15 SER 16 LEU 17 LEU 18 ASP 19 GLU 20 SER 21 VAL 22 GLU 23 GLY 24 PHE 25 ASN 26 VAL 27 GLY 28 GLU 29 TYR 30 HIS 31 LYS 32 GLY 33 ALA 34 LYS 35 ASP 36 GLY 37 LEU 38 THR 39 VAL 40 GLU 41 ILE 42 ASN 43 LYS 44 ALA 45 GLU 46 GLU 47 VAL 48 PHE 49 ASN 50 LYS 51 GLU 52 ASP 53 ALA 54 THR 55 GLU 56 GLU 57 GLU 58 ILE 59 ASN 60 LEU 61 ALA 62 LYS 63 GLU 64 SER 65 LEU 66 GLU 67 GLY 68 ALA 69 ILE 70 ALA 71 ARG 72 PHE 73 ASN 74 SER 75 LEU 76 LEU 77 ILE 78 GLU 79 GLU 80 SER 81 THR 82 GLY 83 ASP 84 PHE 85 ASN 86 GLY 87 ASN 88 GLY 89 LYS 90 ILE 91 ASP 92 ILE 93 GLY 94 ASP 95 LEU 96 ALA 97 MET 98 VAL 99 SER 100 LYS 101 ASN 102 ILE 103 GLY 104 SER 105 THR 106 THR 107 ASN 108 THR 109 SER 110 LEU 111 ASP 112 LEU 113 ASN 114 LYS 115 ASP 116 GLY 117 SER 118 ILE 119 ASP 120 GLU 121 TYR 122 GLU 123 ILE 124 SER 125 PHE 126 ILE 127 ASN 128 HIS 129 ARG 130 ILE 131 LEU 132 ASN 133 LEU 134 GLU 135 HIS 136 HIS 137 HIS 138 HIS 139 HIS 140 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-08 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 2JNK "Solution Sructure Of A Dockerin-Containing Modular Pair From A Family 84 Glycoside Hydrolase" 100.00 140 100.00 100.00 1.63e-91 PDB 2OZN "The Cohesin-Dockerin Complex Of Nagj And Nagh From Clostridium Perfringens" 100.00 140 100.00 100.00 1.63e-91 DBJ BAB79897 "hyaluronidase [Clostridium perfringens str. 13]" 94.29 1628 99.24 100.00 1.09e-76 GB EDT15476 "hyaluronidase [Clostridium perfringens E str. JGS1987]" 94.29 1628 96.97 99.24 1.02e-74 GB EDT27353 "hyaluronidase [Clostridium perfringens CPE str. F4969]" 94.29 1628 98.48 99.24 6.14e-76 GB EDT72384 "hyaluronidase [Clostridium perfringens D str. JGS1721]" 94.29 1628 97.73 100.00 2.21e-75 GB EDT78133 "hyaluronidase [Clostridium perfringens NCTC 8239]" 94.29 1628 97.73 99.24 3.36e-75 GB EIA18629 "hyaluronidase [Clostridium perfringens F262]" 94.29 1628 98.48 99.24 6.02e-76 REF NP_561107 "hyaluronidase [Clostridium perfringens str. 13]" 94.29 1628 99.24 100.00 1.09e-76 REF WP_003462807 "hyaluronoglucosaminidase [Clostridium perfringens]" 94.29 1628 96.97 99.24 1.02e-74 REF WP_003467755 "hyaluronoglucosaminidase [Clostridium perfringens]" 94.29 1628 98.48 99.24 6.14e-76 REF WP_003472004 "hyaluronoglucosaminidase [Clostridium perfringens]" 94.29 1628 97.73 99.24 3.36e-75 REF WP_003474156 "hyaluronoglucosaminidase [Clostridium perfringens]" 94.29 1628 97.73 100.00 2.21e-75 SP P26831 "RecName: Full=Hyaluronoglucosaminidase; Short=Hyaluronidase; AltName: Full=Mu toxin; Flags: Precursor [Clostridium perfringens " 94.29 1628 99.24 100.00 1.09e-76 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $fiv_doc 'Clostridium Perfringens' 1502 Eubacteria 'Not applicable' Clostridium Perfringens 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 $fiv_doc 'recombinant technology' . . . . . 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 $fiv_doc 1 mM '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_800MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label . save_ save_3D_CBCACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCACONH' _Sample_label . save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label . save_ save_3D_HC(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HC(CO)NH' _Sample_label . save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label . save_ save_3D_aliphatic_C13-NOESY-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D aliphatic C13-NOESY-HSQC' _Sample_label . save_ save_3D_N15-NOESY-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D N15-NOESY-HSQC' _Sample_label . save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label . save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 pH temperature 293 1 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name fiv_doc _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ASP HA H 4.75 0.02 1 2 2 2 ASP HB2 H 2.82 0.02 1 3 2 2 ASP HB3 H 2.82 0.02 1 4 2 2 ASP CA C 54.24 0.30 1 5 2 2 ASP CB C 41.84 0.30 1 6 3 3 LYS H H 8.88 0.02 1 7 3 3 LYS HA H 4.45 0.02 1 8 3 3 LYS HB2 H 1.73 0.02 2 9 3 3 LYS HB3 H 2.21 0.02 2 10 3 3 LYS HG2 H 1.18 0.02 2 11 3 3 LYS HG3 H 1.51 0.02 2 12 3 3 LYS HD2 H 1.64 0.02 1 13 3 3 LYS HD3 H 1.64 0.02 1 14 3 3 LYS HE2 H 2.73 0.02 2 15 3 3 LYS HE3 H 2.89 0.02 2 16 3 3 LYS C C 176.47 0.30 1 17 3 3 LYS CA C 57.36 0.30 1 18 3 3 LYS CB C 33.58 0.30 1 19 3 3 LYS CG C 26.26 0.30 1 20 3 3 LYS CD C 29.65 0.30 1 21 3 3 LYS CE C 41.76 0.30 1 22 3 3 LYS N N 123.11 0.30 1 23 4 4 THR H H 8.54 0.02 1 24 4 4 THR HA H 3.97 0.02 1 25 4 4 THR HB H 4.18 0.02 1 26 4 4 THR HG2 H 1.27 0.02 1 27 4 4 THR CA C 66.75 0.30 1 28 4 4 THR CB C 68.76 0.30 1 29 4 4 THR CG2 C 21.20 0.30 1 30 4 4 THR N N 117.19 0.30 1 31 5 5 ASN HA H 4.55 0.02 1 32 5 5 ASN HB2 H 2.75 0.02 2 33 5 5 ASN HB3 H 2.83 0.02 2 34 5 5 ASN HD21 H 7.07 0.02 2 35 5 5 ASN HD22 H 7.69 0.02 2 36 5 5 ASN C C 177.66 0.30 1 37 5 5 ASN CA C 56.28 0.30 1 38 5 5 ASN CB C 38.17 0.30 1 39 5 5 ASN ND2 N 111.61 0.30 1 40 6 6 LEU H H 8.07 0.02 1 41 6 6 LEU HA H 4.07 0.02 1 42 6 6 LEU HB2 H 1.48 0.02 2 43 6 6 LEU HB3 H 2.17 0.02 2 44 6 6 LEU HG H 1.65 0.02 1 45 6 6 LEU HD1 H 1.14 0.02 2 46 6 6 LEU HD2 H 0.95 0.02 2 47 6 6 LEU C C 177.50 0.30 1 48 6 6 LEU CA C 57.98 0.30 1 49 6 6 LEU CB C 41.76 0.30 1 50 6 6 LEU CG C 26.56 0.30 1 51 6 6 LEU CD1 C 26.51 0.30 1 52 6 6 LEU CD2 C 22.39 0.30 1 53 6 6 LEU N N 121.69 0.30 1 54 7 7 GLY H H 8.67 0.02 1 55 7 7 GLY HA2 H 2.98 0.02 2 56 7 7 GLY HA3 H 3.73 0.02 2 57 7 7 GLY C C 176.15 0.30 1 58 7 7 GLY CA C 47.85 0.30 1 59 7 7 GLY N N 105.91 0.30 1 60 8 8 GLU H H 8.04 0.02 1 61 8 8 GLU HA H 4.07 0.02 1 62 8 8 GLU HB2 H 2.04 0.02 2 63 8 8 GLU HB3 H 2.17 0.02 2 64 8 8 GLU HG2 H 2.25 0.02 2 65 8 8 GLU HG3 H 2.41 0.02 2 66 8 8 GLU C C 179.26 0.30 1 67 8 8 GLU CA C 59.42 0.30 1 68 8 8 GLU CB C 29.43 0.30 1 69 8 8 GLU CG C 35.98 0.30 1 70 8 8 GLU N N 121.23 0.30 1 71 9 9 LEU H H 7.71 0.02 1 72 9 9 LEU HA H 4.09 0.02 1 73 9 9 LEU HB2 H 1.50 0.02 2 74 9 9 LEU HB3 H 1.84 0.02 2 75 9 9 LEU HG H 1.66 0.02 1 76 9 9 LEU HD1 H 0.95 0.02 2 77 9 9 LEU HD2 H 0.90 0.02 2 78 9 9 LEU C C 179.05 0.30 1 79 9 9 LEU CA C 57.48 0.30 1 80 9 9 LEU CB C 42.87 0.30 1 81 9 9 LEU CD1 C 26.02 0.30 1 82 9 9 LEU CD2 C 25.54 0.30 1 83 9 9 LEU N N 121.91 0.30 1 84 10 10 ILE H H 8.15 0.02 1 85 10 10 ILE HA H 3.31 0.02 1 86 10 10 ILE HB H 1.64 0.02 1 87 10 10 ILE HG12 H 0.58 0.02 1 88 10 10 ILE HG13 H 1.63 0.02 1 89 10 10 ILE HG2 H 0.68 0.02 1 90 10 10 ILE HD1 H 0.42 0.02 1 91 10 10 ILE C C 177.31 0.30 1 92 10 10 ILE CA C 66.16 0.30 1 93 10 10 ILE CB C 37.68 0.30 1 94 10 10 ILE CG1 C 30.99 0.30 1 95 10 10 ILE CG2 C 17.20 0.30 1 96 10 10 ILE CD1 C 14.42 0.30 1 97 10 10 ILE N N 120.65 0.30 1 98 11 11 ASN H H 7.76 0.02 1 99 11 11 ASN HA H 4.29 0.02 1 100 11 11 ASN HB2 H 2.81 0.02 1 101 11 11 ASN HB3 H 2.81 0.02 1 102 11 11 ASN HD21 H 7.54 0.02 2 103 11 11 ASN HD22 H 6.76 0.02 2 104 11 11 ASN C C 178.47 0.30 1 105 11 11 ASN CA C 56.33 0.30 1 106 11 11 ASN CB C 37.77 0.30 1 107 11 11 ASN N N 118.01 0.30 1 108 11 11 ASN ND2 N 112.39 0.30 1 109 12 12 GLN H H 8.36 0.02 1 110 12 12 GLN HA H 4.05 0.02 1 111 12 12 GLN HB2 H 2.16 0.02 2 112 12 12 GLN HB3 H 2.22 0.02 2 113 12 12 GLN HG2 H 2.24 0.02 2 114 12 12 GLN HG3 H 2.53 0.02 2 115 12 12 GLN HE21 H 6.67 0.02 2 116 12 12 GLN HE22 H 7.35 0.02 2 117 12 12 GLN C C 179.37 0.30 1 118 12 12 GLN CA C 58.93 0.30 1 119 12 12 GLN CB C 28.38 0.30 1 120 12 12 GLN CG C 33.45 0.30 1 121 12 12 GLN N N 122.16 0.30 1 122 12 12 GLN NE2 N 109.50 0.30 1 123 13 13 GLY H H 8.87 0.02 1 124 13 13 GLY HA2 H 3.33 0.02 2 125 13 13 GLY HA3 H 3.54 0.02 2 126 13 13 GLY C C 174.40 0.30 1 127 13 13 GLY CA C 47.55 0.30 1 128 13 13 GLY N N 108.06 0.30 1 129 14 14 LYS H H 8.62 0.02 1 130 14 14 LYS HA H 3.74 0.02 1 131 14 14 LYS HB2 H 1.80 0.02 2 132 14 14 LYS HB3 H 1.85 0.02 2 133 14 14 LYS HG2 H 1.28 0.02 2 134 14 14 LYS HG3 H 1.65 0.02 2 135 14 14 LYS HD2 H 1.56 0.02 1 136 14 14 LYS HD3 H 1.56 0.02 1 137 14 14 LYS HE2 H 2.59 0.02 2 138 14 14 LYS HE3 H 2.74 0.02 2 139 14 14 LYS C C 179.08 0.30 1 140 14 14 LYS CA C 60.70 0.30 1 141 14 14 LYS CB C 32.44 0.30 1 142 14 14 LYS CG C 27.13 0.30 1 143 14 14 LYS CD C 29.64 0.30 1 144 14 14 LYS CE C 41.64 0.30 1 145 14 14 LYS N N 120.63 0.30 1 146 15 15 SER H H 7.91 0.02 1 147 15 15 SER HA H 4.24 0.02 1 148 15 15 SER HB2 H 3.94 0.02 1 149 15 15 SER HB3 H 3.94 0.02 1 150 15 15 SER C C 176.32 0.30 1 151 15 15 SER CA C 61.91 0.30 1 152 15 15 SER CB C 62.81 0.30 1 153 15 15 SER N N 115.56 0.30 1 154 16 16 LEU H H 7.66 0.02 1 155 16 16 LEU HA H 4.01 0.02 1 156 16 16 LEU HB2 H 1.19 0.02 2 157 16 16 LEU HB3 H 1.66 0.02 2 158 16 16 LEU HG H 1.62 0.02 1 159 16 16 LEU HD1 H 0.90 0.02 2 160 16 16 LEU HD2 H 0.90 0.02 2 161 16 16 LEU CA C 57.86 0.30 1 162 16 16 LEU CB C 41.88 0.30 1 163 16 16 LEU CG C 26.75 0.30 1 164 16 16 LEU CD1 C 25.30 0.30 1 165 16 16 LEU CD2 C 25.30 0.30 1 166 16 16 LEU N N 121.86 0.30 1 167 17 17 LEU HA H 3.59 0.02 1 168 17 17 LEU HB2 H 1.43 0.02 2 169 17 17 LEU HB3 H 1.76 0.02 2 170 17 17 LEU HG H 1.50 0.02 1 171 17 17 LEU HD1 H 0.70 0.02 2 172 17 17 LEU HD2 H 0.64 0.02 2 173 17 17 LEU C C 178.58 0.30 1 174 17 17 LEU CA C 57.85 0.30 1 175 17 17 LEU CB C 41.83 0.30 1 176 17 17 LEU CG C 25.79 0.30 1 177 17 17 LEU CD1 C 26.11 0.30 1 178 17 17 LEU CD2 C 24.12 0.30 1 179 18 18 ASP H H 7.75 0.02 1 180 18 18 ASP HA H 4.38 0.02 1 181 18 18 ASP HB2 H 2.67 0.02 2 182 18 18 ASP HB3 H 2.77 0.02 2 183 18 18 ASP C C 178.28 0.30 1 184 18 18 ASP CA C 57.20 0.30 1 185 18 18 ASP CB C 41.41 0.30 1 186 18 18 ASP N N 117.11 0.30 1 187 19 19 GLU H H 7.66 0.02 1 188 19 19 GLU HA H 4.40 0.02 1 189 19 19 GLU HB2 H 2.00 0.02 2 190 19 19 GLU HB3 H 2.23 0.02 2 191 19 19 GLU HG2 H 2.38 0.02 1 192 19 19 GLU HG3 H 2.38 0.02 1 193 19 19 GLU C C 176.52 0.30 1 194 19 19 GLU CA C 56.81 0.30 1 195 19 19 GLU CB C 30.37 0.30 1 196 19 19 GLU CG C 36.00 0.30 1 197 19 19 GLU N N 115.21 0.30 1 198 20 20 SER H H 7.35 0.02 1 199 20 20 SER HA H 4.78 0.02 1 200 20 20 SER HB2 H 3.59 0.02 2 201 20 20 SER HB3 H 3.90 0.02 2 202 20 20 SER C C 174.17 0.30 1 203 20 20 SER CA C 58.40 0.30 1 204 20 20 SER CB C 66.17 0.30 1 205 20 20 SER N N 114.05 0.30 1 206 21 21 VAL H H 8.95 0.02 1 207 21 21 VAL HA H 4.38 0.02 1 208 21 21 VAL HB H 2.07 0.02 1 209 21 21 VAL HG1 H 0.98 0.02 2 210 21 21 VAL HG2 H 0.98 0.02 2 211 21 21 VAL C C 175.54 0.30 1 212 21 21 VAL CA C 61.52 0.30 1 213 21 21 VAL CB C 36.20 0.30 1 214 21 21 VAL CG1 C 21.04 0.30 1 215 21 21 VAL CG2 C 21.04 0.30 1 216 21 21 VAL N N 124.04 0.30 1 217 22 22 GLU H H 8.62 0.02 1 218 22 22 GLU HA H 5.39 0.02 1 219 22 22 GLU HB2 H 1.82 0.02 2 220 22 22 GLU HB3 H 2.00 0.02 2 221 22 22 GLU HG2 H 2.20 0.02 1 222 22 22 GLU HG3 H 2.20 0.02 1 223 22 22 GLU CA C 54.73 0.30 1 224 22 22 GLU CB C 32.02 0.30 1 225 22 22 GLU CG C 37.16 0.30 1 226 22 22 GLU N N 123.55 0.30 1 227 23 23 GLY H H 8.64 0.02 1 228 23 23 GLY HA2 H 3.52 0.02 2 229 23 23 GLY HA3 H 4.25 0.02 2 230 23 23 GLY C C 176.93 0.30 1 231 23 23 GLY CA C 46.06 0.30 1 232 23 23 GLY N N 110.98 0.30 1 233 24 24 PHE H H 8.14 0.02 1 234 24 24 PHE HA H 4.80 0.02 1 235 24 24 PHE HB2 H 2.08 0.02 2 236 24 24 PHE HB3 H 2.93 0.02 2 237 24 24 PHE HD1 H 6.92 0.02 3 238 24 24 PHE HE1 H 6.59 0.02 3 239 24 24 PHE C C 180.30 0.30 1 240 24 24 PHE CA C 56.60 0.30 1 241 24 24 PHE CB C 40.92 0.30 1 242 24 24 PHE N N 116.73 0.30 1 243 25 25 ASN H H 8.41 0.02 1 244 25 25 ASN HA H 4.76 0.02 1 245 25 25 ASN HB2 H 2.34 0.02 2 246 25 25 ASN HB3 H 2.65 0.02 2 247 25 25 ASN HD21 H 8.00 0.02 2 248 25 25 ASN HD22 H 6.97 0.02 2 249 25 25 ASN C C 174.60 0.30 1 250 25 25 ASN CA C 52.30 0.30 1 251 25 25 ASN CB C 40.34 0.30 1 252 25 25 ASN N N 116.84 0.30 1 253 25 25 ASN ND2 N 115.34 0.30 1 254 26 26 VAL H H 8.18 0.02 1 255 26 26 VAL HA H 3.21 0.02 1 256 26 26 VAL HB H 1.81 0.02 1 257 26 26 VAL HG1 H 0.88 0.02 2 258 26 26 VAL HG2 H 0.85 0.02 2 259 26 26 VAL C C 177.54 0.30 1 260 26 26 VAL CA C 65.13 0.30 1 261 26 26 VAL CB C 30.87 0.30 1 262 26 26 VAL CG1 C 21.79 0.30 1 263 26 26 VAL CG2 C 22.40 0.30 1 264 26 26 VAL N N 118.08 0.30 1 265 27 27 GLY H H 8.69 0.02 1 266 27 27 GLY HA2 H 3.47 0.02 2 267 27 27 GLY HA3 H 4.36 0.02 2 268 27 27 GLY C C 173.39 0.30 1 269 27 27 GLY CA C 45.12 0.30 1 270 27 27 GLY N N 116.05 0.30 1 271 28 28 GLU H H 7.85 0.02 1 272 28 28 GLU HA H 4.62 0.02 1 273 28 28 GLU HB2 H 1.77 0.02 2 274 28 28 GLU HB3 H 1.93 0.02 2 275 28 28 GLU HG2 H 2.22 0.02 1 276 28 28 GLU HG3 H 2.22 0.02 1 277 28 28 GLU C C 172.81 0.30 1 278 28 28 GLU CA C 54.79 0.30 1 279 28 28 GLU CB C 29.91 0.30 1 280 28 28 GLU CG C 37.25 0.30 1 281 28 28 GLU N N 120.39 0.30 1 282 29 29 TYR H H 8.75 0.02 1 283 29 29 TYR HA H 5.38 0.02 1 284 29 29 TYR HB2 H 2.32 0.02 2 285 29 29 TYR HB3 H 2.40 0.02 2 286 29 29 TYR HD1 H 6.49 0.02 3 287 29 29 TYR HE1 H 6.63 0.02 3 288 29 29 TYR CA C 56.87 0.30 1 289 29 29 TYR CB C 41.87 0.30 1 290 29 29 TYR N N 116.04 0.30 1 291 30 30 HIS H H 7.73 0.02 1 292 30 30 HIS HA H 4.43 0.02 1 293 30 30 HIS HB2 H 2.80 0.02 2 294 30 30 HIS HB3 H 2.86 0.02 2 295 30 30 HIS CA C 57.44 0.30 1 296 30 30 HIS CB C 32.11 0.30 1 297 30 30 HIS N N 115.68 0.30 1 298 31 31 LYS HA H 3.98 0.02 1 299 31 31 LYS HB2 H 1.50 0.02 2 300 31 31 LYS HB3 H 1.82 0.02 2 301 31 31 LYS HG2 H 1.31 0.02 2 302 31 31 LYS HG3 H 1.48 0.02 2 303 31 31 LYS HD2 H 1.75 0.02 1 304 31 31 LYS HD3 H 1.75 0.02 1 305 31 31 LYS HE2 H 2.98 0.02 1 306 31 31 LYS HE3 H 2.98 0.02 1 307 31 31 LYS C C 176.65 0.30 1 308 31 31 LYS CA C 57.63 0.30 1 309 31 31 LYS CB C 33.23 0.30 1 310 31 31 LYS CG C 24.57 0.30 1 311 31 31 LYS CD C 29.41 0.30 1 312 32 32 GLY H H 8.31 0.02 1 313 32 32 GLY HA2 H 3.85 0.02 2 314 32 32 GLY HA3 H 4.46 0.02 2 315 32 32 GLY C C 175.89 0.30 1 316 32 32 GLY CA C 45.14 0.30 1 317 32 32 GLY N N 116.37 0.30 1 318 33 33 ALA H H 8.53 0.02 1 319 33 33 ALA HA H 4.10 0.02 1 320 33 33 ALA HB H 1.53 0.02 1 321 33 33 ALA C C 181.17 0.30 1 322 33 33 ALA CA C 55.34 0.30 1 323 33 33 ALA CB C 20.32 0.30 1 324 33 33 ALA N N 126.14 0.30 1 325 34 34 LYS H H 9.46 0.02 1 326 34 34 LYS HA H 3.87 0.02 1 327 34 34 LYS HB2 H 1.74 0.02 2 328 34 34 LYS HB3 H 1.82 0.02 2 329 34 34 LYS HG2 H 1.17 0.02 2 330 34 34 LYS HG3 H 1.84 0.02 2 331 34 34 LYS HD2 H 1.60 0.02 2 332 34 34 LYS HD3 H 1.66 0.02 2 333 34 34 LYS HE2 H 2.88 0.02 2 334 34 34 LYS HE3 H 3.09 0.02 2 335 34 34 LYS C C 179.63 0.30 1 336 34 34 LYS CA C 60.94 0.30 1 337 34 34 LYS CB C 31.05 0.30 1 338 34 34 LYS CG C 27.47 0.30 1 339 34 34 LYS CD C 29.17 0.30 1 340 34 34 LYS CE C 42.49 0.30 1 341 34 34 LYS N N 116.77 0.30 1 342 35 35 ASP H H 9.20 0.02 1 343 35 35 ASP HA H 4.28 0.02 1 344 35 35 ASP HB2 H 2.63 0.02 1 345 35 35 ASP HB3 H 2.63 0.02 1 346 35 35 ASP C C 178.53 0.30 1 347 35 35 ASP CA C 57.90 0.30 1 348 35 35 ASP CB C 40.23 0.30 1 349 35 35 ASP N N 123.77 0.30 1 350 36 36 GLY H H 7.74 0.02 1 351 36 36 GLY HA2 H 3.87 0.02 1 352 36 36 GLY HA3 H 3.87 0.02 1 353 36 36 GLY C C 175.76 0.30 1 354 36 36 GLY CA C 47.31 0.30 1 355 36 36 GLY N N 104.50 0.30 1 356 37 37 LEU H H 7.41 0.02 1 357 37 37 LEU HA H 4.28 0.02 1 358 37 37 LEU HB2 H 1.33 0.02 2 359 37 37 LEU HB3 H 1.61 0.02 2 360 37 37 LEU HG H 1.25 0.02 1 361 37 37 LEU HD1 H 0.65 0.02 2 362 37 37 LEU HD2 H -0.04 0.02 2 363 37 37 LEU C C 178.11 0.30 1 364 37 37 LEU CA C 57.57 0.30 1 365 37 37 LEU CB C 41.65 0.30 1 366 37 37 LEU CG C 26.90 0.30 1 367 37 37 LEU CD1 C 23.61 0.30 1 368 37 37 LEU CD2 C 24.58 0.30 1 369 37 37 LEU N N 122.04 0.30 1 370 38 38 THR H H 8.47 0.02 1 371 38 38 THR HA H 4.32 0.02 1 372 38 38 THR HB H 3.56 0.02 1 373 38 38 THR HG2 H 1.14 0.02 1 374 38 38 THR C C 175.77 0.30 1 375 38 38 THR CA C 67.26 0.30 1 376 38 38 THR CB C 69.20 0.30 1 377 38 38 THR CG2 C 21.03 0.30 1 378 38 38 THR N N 117.34 0.30 1 379 39 39 VAL H H 7.50 0.02 1 380 39 39 VAL HA H 3.70 0.02 1 381 39 39 VAL HB H 2.14 0.02 1 382 39 39 VAL HG1 H 0.96 0.02 2 383 39 39 VAL HG2 H 1.11 0.02 2 384 39 39 VAL C C 178.59 0.30 1 385 39 39 VAL CA C 66.46 0.30 1 386 39 39 VAL CB C 32.37 0.30 1 387 39 39 VAL CG1 C 20.94 0.30 1 388 39 39 VAL CG2 C 22.40 0.30 1 389 39 39 VAL N N 118.45 0.30 1 390 40 40 GLU H H 7.02 0.02 1 391 40 40 GLU HA H 4.13 0.02 1 392 40 40 GLU HB2 H 1.86 0.02 2 393 40 40 GLU HB3 H 1.97 0.02 2 394 40 40 GLU HG2 H 2.36 0.02 1 395 40 40 GLU HG3 H 2.36 0.02 1 396 40 40 GLU C C 179.60 0.30 1 397 40 40 GLU CA C 58.56 0.30 1 398 40 40 GLU CB C 29.09 0.30 1 399 40 40 GLU CG C 35.72 0.30 1 400 40 40 GLU N N 118.62 0.30 1 401 41 41 ILE H H 8.72 0.02 1 402 41 41 ILE HA H 3.55 0.02 1 403 41 41 ILE HB H 1.91 0.02 1 404 41 41 ILE HG12 H 0.80 0.02 1 405 41 41 ILE HG13 H 1.62 0.02 1 406 41 41 ILE HG2 H 0.80 0.02 1 407 41 41 ILE HD1 H 0.60 0.02 1 408 41 41 ILE C C 177.30 0.30 1 409 41 41 ILE CA C 65.73 0.30 1 410 41 41 ILE CB C 37.68 0.30 1 411 41 41 ILE CG1 C 29.66 0.30 1 412 41 41 ILE CG2 C 18.04 0.30 1 413 41 41 ILE CD1 C 14.89 0.30 1 414 41 41 ILE N N 122.62 0.30 1 415 42 42 ASN H H 8.25 0.02 1 416 42 42 ASN HA H 4.51 0.02 1 417 42 42 ASN HB2 H 2.87 0.02 1 418 42 42 ASN HB3 H 2.87 0.02 1 419 42 42 ASN HD21 H 6.85 0.02 2 420 42 42 ASN HD22 H 7.55 0.02 2 421 42 42 ASN C C 178.49 0.30 1 422 42 42 ASN CA C 56.48 0.30 1 423 42 42 ASN CB C 37.90 0.30 1 424 42 42 ASN N N 118.10 0.30 1 425 42 42 ASN ND2 N 110.91 0.30 1 426 43 43 LYS H H 7.75 0.02 1 427 43 43 LYS HA H 4.08 0.02 1 428 43 43 LYS HB2 H 1.92 0.02 1 429 43 43 LYS HB3 H 1.92 0.02 1 430 43 43 LYS HG2 H 1.68 0.02 1 431 43 43 LYS HG3 H 1.68 0.02 1 432 43 43 LYS HD2 H 1.47 0.02 2 433 43 43 LYS HD3 H 1.67 0.02 2 434 43 43 LYS HE2 H 2.88 0.02 1 435 43 43 LYS HE3 H 2.88 0.02 1 436 43 43 LYS C C 179.34 0.30 1 437 43 43 LYS CA C 59.76 0.30 1 438 43 43 LYS CB C 32.76 0.30 1 439 43 43 LYS CG C 25.30 0.30 1 440 43 43 LYS CD C 29.65 0.30 1 441 43 43 LYS CE C 41.54 0.30 1 442 43 43 LYS N N 120.20 0.30 1 443 44 44 ALA H H 8.13 0.02 1 444 44 44 ALA HA H 4.08 0.02 1 445 44 44 ALA HB H 1.54 0.02 1 446 44 44 ALA C C 179.93 0.30 1 447 44 44 ALA CA C 55.58 0.30 1 448 44 44 ALA CB C 19.61 0.30 1 449 44 44 ALA N N 122.92 0.30 1 450 45 45 GLU H H 9.09 0.02 1 451 45 45 GLU HA H 3.92 0.02 1 452 45 45 GLU HB2 H 2.06 0.02 1 453 45 45 GLU HB3 H 2.06 0.02 1 454 45 45 GLU HG2 H 2.19 0.02 2 455 45 45 GLU HG3 H 2.42 0.02 2 456 45 45 GLU C C 180.19 0.30 1 457 45 45 GLU CA C 60.18 0.30 1 458 45 45 GLU CB C 30.14 0.30 1 459 45 45 GLU CG C 38.14 0.30 1 460 45 45 GLU N N 119.62 0.30 1 461 46 46 GLU H H 7.67 0.02 1 462 46 46 GLU HA H 4.05 0.02 1 463 46 46 GLU HB2 H 2.07 0.02 2 464 46 46 GLU HB3 H 2.21 0.02 2 465 46 46 GLU HG2 H 2.22 0.02 2 466 46 46 GLU HG3 H 2.46 0.02 2 467 46 46 GLU C C 179.23 0.30 1 468 46 46 GLU CA C 60.01 0.30 1 469 46 46 GLU CB C 29.68 0.30 1 470 46 46 GLU CG C 37.40 0.30 1 471 46 46 GLU N N 118.80 0.30 1 472 47 47 VAL H H 7.07 0.02 1 473 47 47 VAL HA H 3.57 0.02 1 474 47 47 VAL HB H 2.07 0.02 1 475 47 47 VAL HG1 H 0.78 0.02 2 476 47 47 VAL HG2 H 1.12 0.02 2 477 47 47 VAL C C 177.65 0.30 1 478 47 47 VAL CA C 66.44 0.30 1 479 47 47 VAL CB C 31.59 0.30 1 480 47 47 VAL CG1 C 21.91 0.30 1 481 47 47 VAL CG2 C 22.88 0.30 1 482 47 47 VAL N N 118.17 0.30 1 483 48 48 PHE H H 8.75 0.02 1 484 48 48 PHE HA H 3.74 0.02 1 485 48 48 PHE HB2 H 2.91 0.02 2 486 48 48 PHE HB3 H 3.14 0.02 2 487 48 48 PHE HD1 H 7.06 0.02 3 488 48 48 PHE HE1 H 6.95 0.02 3 489 48 48 PHE C C 177.12 0.30 1 490 48 48 PHE CA C 62.20 0.30 1 491 48 48 PHE CB C 40.44 0.30 1 492 48 48 PHE N N 120.36 0.30 1 493 49 49 ASN H H 8.21 0.02 1 494 49 49 ASN HA H 4.49 0.02 1 495 49 49 ASN HB2 H 2.73 0.02 2 496 49 49 ASN HB3 H 2.93 0.02 2 497 49 49 ASN HD21 H 7.17 0.02 2 498 49 49 ASN HD22 H 7.52 0.02 2 499 49 49 ASN C C 174.68 0.30 1 500 49 49 ASN CA C 53.81 0.30 1 501 49 49 ASN CB C 39.27 0.30 1 502 49 49 ASN N N 114.42 0.30 1 503 49 49 ASN ND2 N 113.25 0.30 1 504 50 50 LYS H H 7.42 0.02 1 505 50 50 LYS HA H 4.31 0.02 1 506 50 50 LYS HB2 H 1.99 0.02 2 507 50 50 LYS HB3 H 2.11 0.02 2 508 50 50 LYS HG2 H 1.38 0.02 2 509 50 50 LYS HG3 H 1.53 0.02 2 510 50 50 LYS HD2 H 1.55 0.02 2 511 50 50 LYS HD3 H 1.73 0.02 2 512 50 50 LYS HE2 H 2.90 0.02 1 513 50 50 LYS HE3 H 2.90 0.02 1 514 50 50 LYS C C 177.64 0.30 1 515 50 50 LYS CA C 56.82 0.30 1 516 50 50 LYS CB C 33.11 0.30 1 517 50 50 LYS CG C 25.30 0.30 1 518 50 50 LYS CD C 30.38 0.30 1 519 50 50 LYS CE C 42.32 0.30 1 520 50 50 LYS N N 123.54 0.30 1 521 51 51 GLU H H 9.32 0.02 1 522 51 51 GLU HA H 3.97 0.02 1 523 51 51 GLU HB2 H 2.00 0.02 1 524 51 51 GLU HB3 H 2.00 0.02 1 525 51 51 GLU HG2 H 2.26 0.02 2 526 51 51 GLU HG3 H 2.29 0.02 2 527 51 51 GLU C C 176.96 0.30 1 528 51 51 GLU CA C 59.50 0.30 1 529 51 51 GLU CB C 29.72 0.30 1 530 51 51 GLU CG C 36.19 0.30 1 531 51 51 GLU N N 131.41 0.30 1 532 52 52 ASP H H 8.47 0.02 1 533 52 52 ASP HA H 4.66 0.02 1 534 52 52 ASP HB2 H 2.55 0.02 2 535 52 52 ASP HB3 H 2.84 0.02 2 536 52 52 ASP C C 176.00 0.30 1 537 52 52 ASP CA C 52.43 0.30 1 538 52 52 ASP CB C 39.22 0.30 1 539 52 52 ASP N N 116.06 0.30 1 540 53 53 ALA H H 7.07 0.02 1 541 53 53 ALA HA H 4.48 0.02 1 542 53 53 ALA HB H 1.39 0.02 1 543 53 53 ALA C C 178.15 0.30 1 544 53 53 ALA CA C 52.77 0.30 1 545 53 53 ALA CB C 19.19 0.30 1 546 53 53 ALA N N 122.38 0.30 1 547 54 54 THR H H 8.93 0.02 1 548 54 54 THR HA H 4.44 0.02 1 549 54 54 THR HB H 4.78 0.02 1 550 54 54 THR HG2 H 1.37 0.02 1 551 54 54 THR C C 175.15 0.30 1 552 54 54 THR CA C 60.20 0.30 1 553 54 54 THR CB C 71.56 0.30 1 554 54 54 THR CG2 C 22.15 0.30 1 555 54 54 THR N N 114.32 0.30 1 556 55 55 GLU H H 9.02 0.02 1 557 55 55 GLU HA H 3.90 0.02 1 558 55 55 GLU HB2 H 2.02 0.02 2 559 55 55 GLU HB3 H 2.10 0.02 2 560 55 55 GLU HG2 H 2.29 0.02 2 561 55 55 GLU HG3 H 2.36 0.02 2 562 55 55 GLU C C 178.41 0.30 1 563 55 55 GLU CA C 60.36 0.30 1 564 55 55 GLU CB C 29.83 0.30 1 565 55 55 GLU CG C 36.44 0.30 1 566 55 55 GLU N N 121.08 0.30 1 567 56 56 GLU H H 8.60 0.02 1 568 56 56 GLU HA H 4.07 0.02 1 569 56 56 GLU HB2 H 1.96 0.02 2 570 56 56 GLU HB3 H 2.08 0.02 2 571 56 56 GLU HG2 H 2.31 0.02 1 572 56 56 GLU HG3 H 2.31 0.02 1 573 56 56 GLU C C 178.87 0.30 1 574 56 56 GLU CA C 60.20 0.30 1 575 56 56 GLU CB C 29.67 0.30 1 576 56 56 GLU CG C 36.79 0.30 1 577 56 56 GLU N N 117.99 0.30 1 578 57 57 GLU H H 7.83 0.02 1 579 57 57 GLU HA H 3.94 0.02 1 580 57 57 GLU HB2 H 1.93 0.02 2 581 57 57 GLU HB3 H 2.38 0.02 2 582 57 57 GLU HG2 H 2.31 0.02 1 583 57 57 GLU HG3 H 2.31 0.02 1 584 57 57 GLU C C 180.00 0.30 1 585 57 57 GLU CA C 59.94 0.30 1 586 57 57 GLU CB C 30.42 0.30 1 587 57 57 GLU CG C 36.90 0.30 1 588 57 57 GLU N N 119.85 0.30 1 589 58 58 ILE H H 8.34 0.02 1 590 58 58 ILE HA H 3.53 0.02 1 591 58 58 ILE HB H 1.93 0.02 1 592 58 58 ILE HG12 H 0.68 0.02 1 593 58 58 ILE HG13 H 1.67 0.02 1 594 58 58 ILE HG2 H 0.94 0.02 1 595 58 58 ILE HD1 H 0.68 0.02 1 596 58 58 ILE C C 177.29 0.30 1 597 58 58 ILE CA C 65.25 0.30 1 598 58 58 ILE CB C 38.28 0.30 1 599 58 58 ILE CG1 C 29.70 0.30 1 600 58 58 ILE CG2 C 17.85 0.30 1 601 58 58 ILE CD1 C 14.04 0.30 1 602 58 58 ILE N N 121.23 0.30 1 603 59 59 ASN H H 8.53 0.02 1 604 59 59 ASN HA H 4.48 0.02 1 605 59 59 ASN HB2 H 2.86 0.02 1 606 59 59 ASN HB3 H 2.86 0.02 1 607 59 59 ASN HD21 H 7.00 0.02 2 608 59 59 ASN HD22 H 7.60 0.02 2 609 59 59 ASN C C 178.22 0.30 1 610 59 59 ASN CA C 56.76 0.30 1 611 59 59 ASN CB C 38.34 0.30 1 612 59 59 ASN N N 118.68 0.30 1 613 59 59 ASN ND2 N 112.31 0.30 1 614 60 60 LEU H H 8.42 0.02 1 615 60 60 LEU HA H 4.18 0.02 1 616 60 60 LEU HB2 H 1.66 0.02 2 617 60 60 LEU HB3 H 1.79 0.02 2 618 60 60 LEU HG H 1.77 0.02 1 619 60 60 LEU HD1 H 0.89 0.02 2 620 60 60 LEU HD2 H 0.91 0.02 2 621 60 60 LEU C C 179.76 0.30 1 622 60 60 LEU CA C 58.11 0.30 1 623 60 60 LEU CB C 41.81 0.30 1 624 60 60 LEU CG C 27.21 0.30 1 625 60 60 LEU CD1 C 24.81 0.30 1 626 60 60 LEU CD2 C 23.80 0.30 1 627 60 60 LEU N N 121.23 0.30 1 628 61 61 ALA H H 8.04 0.02 1 629 61 61 ALA HA H 4.30 0.02 1 630 61 61 ALA HB H 1.56 0.02 1 631 61 61 ALA C C 179.85 0.30 1 632 61 61 ALA CA C 54.90 0.30 1 633 61 61 ALA CB C 18.79 0.30 1 634 61 61 ALA N N 122.84 0.30 1 635 62 62 LYS H H 8.49 0.02 1 636 62 62 LYS HA H 3.76 0.02 1 637 62 62 LYS HB2 H 1.91 0.02 2 638 62 62 LYS HB3 H 2.15 0.02 2 639 62 62 LYS HG2 H 1.34 0.02 2 640 62 62 LYS HG3 H 1.53 0.02 2 641 62 62 LYS HD2 H 1.65 0.02 1 642 62 62 LYS HD3 H 1.65 0.02 1 643 62 62 LYS HE2 H 2.89 0.02 1 644 62 62 LYS HE3 H 2.89 0.02 1 645 62 62 LYS C C 177.74 0.30 1 646 62 62 LYS CA C 60.38 0.30 1 647 62 62 LYS CB C 32.72 0.30 1 648 62 62 LYS CG C 24.73 0.30 1 649 62 62 LYS CD C 29.37 0.30 1 650 62 62 LYS CE C 41.46 0.30 1 651 62 62 LYS N N 119.84 0.30 1 652 63 63 GLU H H 8.30 0.02 1 653 63 63 GLU HA H 4.10 0.02 1 654 63 63 GLU HB2 H 1.91 0.02 2 655 63 63 GLU HB3 H 2.13 0.02 2 656 63 63 GLU HG2 H 2.25 0.02 2 657 63 63 GLU HG3 H 2.46 0.02 2 658 63 63 GLU C C 180.50 0.30 1 659 63 63 GLU CA C 59.83 0.30 1 660 63 63 GLU CB C 29.94 0.30 1 661 63 63 GLU CG C 36.58 0.30 1 662 63 63 GLU N N 119.14 0.30 1 663 64 64 SER H H 8.61 0.02 1 664 64 64 SER HA H 4.24 0.02 1 665 64 64 SER HB2 H 4.00 0.02 2 666 64 64 SER HB3 H 4.01 0.02 2 667 64 64 SER C C 177.67 0.30 1 668 64 64 SER CA C 61.63 0.30 1 669 64 64 SER CB C 63.19 0.30 1 670 64 64 SER N N 116.37 0.30 1 671 65 65 LEU H H 8.38 0.02 1 672 65 65 LEU HA H 4.26 0.02 1 673 65 65 LEU HB2 H 1.52 0.02 2 674 65 65 LEU HB3 H 1.92 0.02 2 675 65 65 LEU HD1 H 0.78 0.02 2 676 65 65 LEU HD2 H 0.66 0.02 2 677 65 65 LEU C C 178.24 0.30 1 678 65 65 LEU CA C 57.99 0.30 1 679 65 65 LEU CB C 40.83 0.30 1 680 65 65 LEU CG C 27.25 0.30 1 681 65 65 LEU CD1 C 23.51 0.30 1 682 65 65 LEU CD2 C 23.51 0.30 1 683 65 65 LEU N N 124.74 0.30 1 684 66 66 GLU H H 8.90 0.02 1 685 66 66 GLU HA H 3.90 0.02 1 686 66 66 GLU HB2 H 2.02 0.02 2 687 66 66 GLU HB3 H 2.27 0.02 2 688 66 66 GLU HG2 H 2.23 0.02 2 689 66 66 GLU HG3 H 2.47 0.02 2 690 66 66 GLU C C 180.79 0.30 1 691 66 66 GLU CA C 60.78 0.30 1 692 66 66 GLU CB C 29.16 0.30 1 693 66 66 GLU CG C 37.26 0.30 1 694 66 66 GLU N N 121.11 0.30 1 695 67 67 GLY H H 8.12 0.02 1 696 67 67 GLY HA2 H 3.99 0.02 1 697 67 67 GLY HA3 H 3.99 0.02 1 698 67 67 GLY C C 176.21 0.30 1 699 67 67 GLY CA C 47.41 0.30 1 700 67 67 GLY N N 106.98 0.30 1 701 68 68 ALA H H 8.23 0.02 1 702 68 68 ALA HA H 4.25 0.02 1 703 68 68 ALA HB H 1.58 0.02 1 704 68 68 ALA C C 181.18 0.30 1 705 68 68 ALA CA C 54.98 0.30 1 706 68 68 ALA CB C 19.44 0.30 1 707 68 68 ALA N N 126.32 0.30 1 708 69 69 ILE H H 8.75 0.02 1 709 69 69 ILE HA H 3.56 0.02 1 710 69 69 ILE HB H 1.84 0.02 1 711 69 69 ILE HG12 H 0.64 0.02 1 712 69 69 ILE HG13 H 1.73 0.02 1 713 69 69 ILE HG2 H 0.88 0.02 1 714 69 69 ILE HD1 H 0.72 0.02 1 715 69 69 ILE C C 176.76 0.30 1 716 69 69 ILE CA C 66.28 0.30 1 717 69 69 ILE CB C 38.54 0.30 1 718 69 69 ILE CG1 C 31.01 0.30 1 719 69 69 ILE CG2 C 16.63 0.30 1 720 69 69 ILE CD1 C 13.69 0.30 1 721 69 69 ILE N N 123.54 0.30 1 722 70 70 ALA H H 7.86 0.02 1 723 70 70 ALA HA H 4.28 0.02 1 724 70 70 ALA HB H 1.56 0.02 1 725 70 70 ALA C C 181.35 0.30 1 726 70 70 ALA CA C 55.68 0.30 1 727 70 70 ALA CB C 17.83 0.30 1 728 70 70 ALA N N 122.39 0.30 1 729 71 71 ARG H H 8.30 0.02 1 730 71 71 ARG HA H 4.05 0.02 1 731 71 71 ARG HB2 H 1.95 0.02 1 732 71 71 ARG HB3 H 1.95 0.02 1 733 71 71 ARG HG2 H 1.48 0.02 2 734 71 71 ARG HG3 H 1.56 0.02 2 735 71 71 ARG HD2 H 3.21 0.02 1 736 71 71 ARG HD3 H 3.21 0.02 1 737 71 71 ARG HE H 7.50 0.02 1 738 71 71 ARG C C 179.08 0.30 1 739 71 71 ARG CA C 59.32 0.30 1 740 71 71 ARG CB C 29.41 0.30 1 741 71 71 ARG CG C 27.96 0.30 1 742 71 71 ARG CD C 42.98 0.30 1 743 71 71 ARG N N 119.85 0.30 1 744 71 71 ARG NE N 114.58 0.30 1 745 72 72 PHE H H 8.45 0.02 1 746 72 72 PHE HA H 4.09 0.02 1 747 72 72 PHE HB2 H 3.00 0.02 2 748 72 72 PHE HB3 H 3.31 0.02 2 749 72 72 PHE HD1 H 6.90 0.02 3 750 72 72 PHE HE1 H 6.54 0.02 3 751 72 72 PHE C C 177.40 0.30 1 752 72 72 PHE CA C 62.87 0.30 1 753 72 72 PHE CB C 39.78 0.30 1 754 72 72 PHE N N 123.13 0.30 1 755 73 73 ASN H H 8.75 0.02 1 756 73 73 ASN HA H 4.67 0.02 1 757 73 73 ASN HB2 H 2.91 0.02 2 758 73 73 ASN HB3 H 2.97 0.02 2 759 73 73 ASN HD21 H 6.54 0.02 2 760 73 73 ASN HD22 H 7.48 0.02 2 761 73 73 ASN C C 178.10 0.30 1 762 73 73 ASN CA C 56.04 0.30 1 763 73 73 ASN CB C 38.06 0.30 1 764 73 73 ASN N N 115.67 0.30 1 765 73 73 ASN ND2 N 110.91 0.30 1 766 74 74 SER H H 7.96 0.02 1 767 74 74 SER HA H 4.57 0.02 1 768 74 74 SER HB2 H 4.05 0.02 2 769 74 74 SER HB3 H 4.13 0.02 2 770 74 74 SER C C 174.19 0.30 1 771 74 74 SER CA C 60.39 0.30 1 772 74 74 SER CB C 63.18 0.30 1 773 74 74 SER N N 115.63 0.30 1 774 75 75 LEU H H 7.87 0.02 1 775 75 75 LEU HA H 4.61 0.02 1 776 75 75 LEU HB2 H 1.85 0.02 2 777 75 75 LEU HB3 H 2.11 0.02 2 778 75 75 LEU HG H 1.53 0.02 1 779 75 75 LEU HD1 H 0.86 0.02 2 780 75 75 LEU HD2 H 0.78 0.02 2 781 75 75 LEU C C 173.61 0.30 1 782 75 75 LEU CA C 54.79 0.30 1 783 75 75 LEU CB C 40.99 0.30 1 784 75 75 LEU CD1 C 26.51 0.30 1 785 75 75 LEU CD2 C 23.70 0.30 1 786 75 75 LEU N N 123.77 0.30 1 787 76 76 LEU H H 6.77 0.02 1 788 76 76 LEU HA H 3.12 0.02 1 789 76 76 LEU HB2 H 1.14 0.02 2 790 76 76 LEU HB3 H 1.54 0.02 2 791 76 76 LEU HG H 0.97 0.02 1 792 76 76 LEU HD1 H 0.75 0.02 2 793 76 76 LEU HD2 H 0.18 0.02 2 794 76 76 LEU C C 176.92 0.30 1 795 76 76 LEU CA C 54.87 0.30 1 796 76 76 LEU CB C 42.23 0.30 1 797 76 76 LEU CG C 26.51 0.30 1 798 76 76 LEU CD1 C 26.51 0.30 1 799 76 76 LEU CD2 C 22.15 0.30 1 800 76 76 LEU N N 120.82 0.30 1 801 77 77 ILE H H 9.02 0.02 1 802 77 77 ILE HA H 3.65 0.02 1 803 77 77 ILE HB H 1.79 0.02 1 804 77 77 ILE HG12 H -0.05 0.02 1 805 77 77 ILE HG13 H 1.11 0.02 1 806 77 77 ILE HG2 H 0.77 0.02 1 807 77 77 ILE HD1 H 0.42 0.02 1 808 77 77 ILE C C 175.55 0.30 1 809 77 77 ILE CA C 63.20 0.30 1 810 77 77 ILE CB C 36.75 0.30 1 811 77 77 ILE CG1 C 28.93 0.30 1 812 77 77 ILE CG2 C 19.08 0.30 1 813 77 77 ILE CD1 C 14.76 0.30 1 814 77 77 ILE N N 131.18 0.30 1 815 78 78 GLU H H 9.09 0.02 1 816 78 78 GLU HA H 4.78 0.02 1 817 78 78 GLU HB2 H 1.94 0.02 2 818 78 78 GLU HB3 H 2.28 0.02 2 819 78 78 GLU HG2 H 2.06 0.02 2 820 78 78 GLU HG3 H 2.12 0.02 2 821 78 78 GLU C C 177.29 0.30 1 822 78 78 GLU CA C 54.65 0.30 1 823 78 78 GLU CB C 33.02 0.30 1 824 78 78 GLU CG C 36.61 0.30 1 825 78 78 GLU N N 128.86 0.30 1 826 79 79 GLU H H 9.40 0.02 1 827 79 79 GLU HA H 3.88 0.02 1 828 79 79 GLU HB2 H 2.06 0.02 1 829 79 79 GLU HB3 H 2.06 0.02 1 830 79 79 GLU HG2 H 2.29 0.02 1 831 79 79 GLU HG3 H 2.29 0.02 1 832 79 79 GLU C C 177.59 0.30 1 833 79 79 GLU CA C 60.35 0.30 1 834 79 79 GLU CB C 29.14 0.30 1 835 79 79 GLU CG C 36.04 0.30 1 836 79 79 GLU N N 123.31 0.30 1 837 80 80 SER H H 7.90 0.02 1 838 80 80 SER HA H 4.38 0.02 1 839 80 80 SER HB2 H 3.85 0.02 2 840 80 80 SER HB3 H 4.11 0.02 2 841 80 80 SER C C 174.90 0.30 1 842 80 80 SER CA C 58.11 0.30 1 843 80 80 SER CB C 63.86 0.30 1 844 80 80 SER N N 107.58 0.30 1 845 81 81 THR H H 7.65 0.02 1 846 81 81 THR HA H 3.91 0.02 1 847 81 81 THR HB H 4.34 0.02 1 848 81 81 THR HG2 H 1.29 0.02 1 849 81 81 THR C C 174.56 0.30 1 850 81 81 THR CA C 65.18 0.30 1 851 81 81 THR CB C 67.76 0.30 1 852 81 81 THR CG2 C 23.84 0.30 1 853 81 81 THR N N 122.16 0.30 1 854 82 82 GLY H H 9.05 0.02 1 855 82 82 GLY HA2 H 2.55 0.02 2 856 82 82 GLY HA3 H 3.96 0.02 2 857 82 82 GLY C C 171.44 0.30 1 858 82 82 GLY CA C 44.13 0.30 1 859 82 82 GLY N N 114.72 0.30 1 860 83 83 ASP H H 7.46 0.02 1 861 83 83 ASP HA H 4.74 0.02 1 862 83 83 ASP HB2 H 2.07 0.02 2 863 83 83 ASP HB3 H 2.79 0.02 2 864 83 83 ASP C C 178.31 0.30 1 865 83 83 ASP CA C 51.66 0.30 1 866 83 83 ASP CB C 38.76 0.30 1 867 83 83 ASP N N 116.70 0.30 1 868 84 84 PHE H H 7.88 0.02 1 869 84 84 PHE HA H 4.56 0.02 1 870 84 84 PHE HB2 H 2.95 0.02 2 871 84 84 PHE HB3 H 3.40 0.02 2 872 84 84 PHE HD1 H 7.41 0.02 3 873 84 84 PHE C C 177.92 0.30 1 874 84 84 PHE CA C 59.04 0.30 1 875 84 84 PHE CB C 39.52 0.30 1 876 84 84 PHE N N 126.55 0.30 1 877 85 85 ASN H H 8.95 0.02 1 878 85 85 ASN HA H 4.70 0.02 1 879 85 85 ASN HB2 H 2.71 0.02 2 880 85 85 ASN HB3 H 3.37 0.02 2 881 85 85 ASN HD21 H 7.82 0.02 2 882 85 85 ASN HD22 H 7.98 0.02 2 883 85 85 ASN C C 177.06 0.30 1 884 85 85 ASN CA C 51.70 0.30 1 885 85 85 ASN CB C 37.10 0.30 1 886 85 85 ASN N N 113.82 0.30 1 887 85 85 ASN ND2 N 113.84 0.30 1 888 86 86 GLY H H 7.61 0.02 1 889 86 86 GLY HA2 H 3.84 0.02 1 890 86 86 GLY HA3 H 3.84 0.02 1 891 86 86 GLY C C 174.85 0.30 1 892 86 86 GLY CA C 47.94 0.30 1 893 86 86 GLY N N 107.98 0.30 1 894 87 87 ASN H H 8.30 0.02 1 895 87 87 ASN HA H 4.77 0.02 1 896 87 87 ASN HB2 H 2.62 0.02 2 897 87 87 ASN HB3 H 3.29 0.02 2 898 87 87 ASN HD21 H 7.97 0.02 2 899 87 87 ASN HD22 H 7.04 0.02 2 900 87 87 ASN C C 176.92 0.30 1 901 87 87 ASN CA C 52.01 0.30 1 902 87 87 ASN CB C 38.04 0.30 1 903 87 87 ASN N N 117.98 0.30 1 904 87 87 ASN ND2 N 113.25 0.30 1 905 88 88 GLY H H 10.25 0.02 1 906 88 88 GLY HA2 H 3.58 0.02 2 907 88 88 GLY HA3 H 4.11 0.02 2 908 88 88 GLY C C 173.21 0.30 1 909 88 88 GLY CA C 45.96 0.30 1 910 88 88 GLY N N 112.20 0.30 1 911 89 89 LYS H H 7.45 0.02 1 912 89 89 LYS HA H 4.76 0.02 1 913 89 89 LYS HB2 H 1.62 0.02 2 914 89 89 LYS HB3 H 1.79 0.02 2 915 89 89 LYS HG2 H 1.15 0.02 1 916 89 89 LYS HG3 H 1.15 0.02 1 917 89 89 LYS HD2 H 1.58 0.02 1 918 89 89 LYS HD3 H 1.58 0.02 1 919 89 89 LYS HE2 H 2.87 0.02 1 920 89 89 LYS HE3 H 2.87 0.02 1 921 89 89 LYS C C 174.58 0.30 1 922 89 89 LYS CA C 53.96 0.30 1 923 89 89 LYS CB C 35.76 0.30 1 924 89 89 LYS CG C 23.36 0.30 1 925 89 89 LYS CD C 29.14 0.30 1 926 89 89 LYS CE C 42.25 0.30 1 927 89 89 LYS N N 115.67 0.30 1 928 90 90 ILE H H 8.72 0.02 1 929 90 90 ILE HA H 4.82 0.02 1 930 90 90 ILE HB H 1.80 0.02 1 931 90 90 ILE HG12 H 1.16 0.02 1 932 90 90 ILE HG13 H 1.46 0.02 1 933 90 90 ILE HG2 H 0.91 0.02 1 934 90 90 ILE HD1 H 0.55 0.02 1 935 90 90 ILE C C 174.88 0.30 1 936 90 90 ILE CA C 59.40 0.30 1 937 90 90 ILE CB C 34.74 0.30 1 938 90 90 ILE CG1 C 27.23 0.30 1 939 90 90 ILE CG2 C 19.48 0.30 1 940 90 90 ILE CD1 C 9.79 0.30 1 941 90 90 ILE N N 126.32 0.30 1 942 91 91 ASP H H 9.81 0.02 1 943 91 91 ASP HA H 5.06 0.02 1 944 91 91 ASP HB2 H 2.40 0.02 2 945 91 91 ASP HB3 H 2.91 0.02 2 946 91 91 ASP C C 176.53 0.30 1 947 91 91 ASP CA C 53.18 0.30 1 948 91 91 ASP CB C 46.44 0.30 1 949 91 91 ASP N N 126.04 0.30 1 950 92 92 ILE H H 8.84 0.02 1 951 92 92 ILE HA H 4.04 0.02 1 952 92 92 ILE HB H 2.01 0.02 1 953 92 92 ILE HG12 H 1.36 0.02 1 954 92 92 ILE HG13 H 1.51 0.02 1 955 92 92 ILE HG2 H 1.05 0.02 1 956 92 92 ILE HD1 H 0.91 0.02 1 957 92 92 ILE C C 177.24 0.30 1 958 92 92 ILE CA C 63.80 0.30 1 959 92 92 ILE CB C 38.37 0.30 1 960 92 92 ILE CG1 C 27.23 0.30 1 961 92 92 ILE CG2 C 18.51 0.30 1 962 92 92 ILE CD1 C 14.40 0.30 1 963 92 92 ILE N N 117.76 0.30 1 964 93 93 GLY H H 9.33 0.02 1 965 93 93 GLY HA2 H 3.69 0.02 2 966 93 93 GLY HA3 H 4.03 0.02 2 967 93 93 GLY C C 177.05 0.30 1 968 93 93 GLY CA C 47.14 0.30 1 969 93 93 GLY N N 113.82 0.30 1 970 94 94 ASP H H 7.82 0.02 1 971 94 94 ASP HA H 4.72 0.02 1 972 94 94 ASP HB2 H 3.25 0.02 2 973 94 94 ASP HB3 H 3.39 0.02 2 974 94 94 ASP C C 178.40 0.30 1 975 94 94 ASP CA C 58.10 0.30 1 976 94 94 ASP CB C 40.99 0.30 1 977 94 94 ASP N N 124.93 0.30 1 978 95 95 LEU H H 7.13 0.02 1 979 95 95 LEU HA H 4.09 0.02 1 980 95 95 LEU HB2 H 1.43 0.02 2 981 95 95 LEU HB3 H 2.21 0.02 2 982 95 95 LEU HG H 1.50 0.02 1 983 95 95 LEU HD1 H 0.91 0.02 2 984 95 95 LEU HD2 H 0.91 0.02 2 985 95 95 LEU C C 176.56 0.30 1 986 95 95 LEU CA C 55.17 0.30 1 987 95 95 LEU CB C 41.52 0.30 1 988 95 95 LEU CG C 27.23 0.30 1 989 95 95 LEU CD1 C 26.02 0.30 1 990 95 95 LEU CD2 C 26.02 0.30 1 991 95 95 LEU N N 118.91 0.30 1 992 96 96 ALA H H 8.37 0.02 1 993 96 96 ALA HA H 4.09 0.02 1 994 96 96 ALA HB H 1.54 0.02 1 995 96 96 ALA CA C 52.59 0.30 1 996 96 96 ALA CB C 19.81 0.30 1 997 96 96 ALA N N 122.39 0.30 1 998 97 97 MET H H 7.64 0.02 1 999 97 97 MET HA H 4.04 0.02 1 1000 97 97 MET HB2 H 2.07 0.02 2 1001 97 97 MET HB3 H 2.33 0.02 2 1002 97 97 MET HG2 H 2.49 0.02 2 1003 97 97 MET HG3 H 2.80 0.02 2 1004 97 97 MET HE H 2.02 0.02 1 1005 97 97 MET CA C 60.43 0.30 1 1006 97 97 MET CB C 32.27 0.30 1 1007 97 97 MET CG C 32.27 0.30 1 1008 97 97 MET CE C 17.31 0.30 1 1009 97 97 MET N N 115.94 0.30 1 1010 98 98 VAL H H 7.62 0.02 1 1011 98 98 VAL HA H 3.65 0.02 1 1012 98 98 VAL HB H 2.27 0.02 1 1013 98 98 VAL HG1 H 0.98 0.02 2 1014 98 98 VAL HG2 H 1.17 0.02 2 1015 98 98 VAL C C 177.50 0.30 1 1016 98 98 VAL CA C 66.27 0.30 1 1017 98 98 VAL CB C 31.67 0.30 1 1018 98 98 VAL CG1 C 22.84 0.30 1 1019 98 98 VAL CG2 C 24.09 0.30 1 1020 98 98 VAL N N 117.24 0.30 1 1021 99 99 SER H H 8.46 0.02 1 1022 99 99 SER HA H 4.03 0.02 1 1023 99 99 SER HB2 H 3.83 0.02 2 1024 99 99 SER HB3 H 3.94 0.02 2 1025 99 99 SER C C 176.34 0.30 1 1026 99 99 SER CA C 62.60 0.30 1 1027 99 99 SER CB C 62.60 0.30 1 1028 99 99 SER N N 115.20 0.30 1 1029 100 100 LYS H H 7.63 0.02 1 1030 100 100 LYS HA H 4.19 0.02 1 1031 100 100 LYS HB2 H 1.86 0.02 1 1032 100 100 LYS HB3 H 1.86 0.02 1 1033 100 100 LYS HG2 H 1.52 0.02 1 1034 100 100 LYS HG3 H 1.52 0.02 1 1035 100 100 LYS HD2 H 1.65 0.02 1 1036 100 100 LYS HD3 H 1.65 0.02 1 1037 100 100 LYS HE2 H 2.87 0.02 2 1038 100 100 LYS HE3 H 2.92 0.02 2 1039 100 100 LYS C C 176.32 0.30 1 1040 100 100 LYS CA C 57.22 0.30 1 1041 100 100 LYS CB C 32.87 0.30 1 1042 100 100 LYS CG C 24.85 0.30 1 1043 100 100 LYS CD C 29.26 0.30 1 1044 100 100 LYS CE C 41.69 0.30 1 1045 100 100 LYS N N 118.17 0.30 1 1046 101 101 ASN H H 7.61 0.02 1 1047 101 101 ASN HA H 4.83 0.02 1 1048 101 101 ASN HB2 H 2.34 0.02 2 1049 101 101 ASN HB3 H 2.88 0.02 2 1050 101 101 ASN HD21 H 7.79 0.02 2 1051 101 101 ASN HD22 H 7.20 0.02 2 1052 101 101 ASN C C 173.58 0.30 1 1053 101 101 ASN CA C 53.41 0.30 1 1054 101 101 ASN CB C 41.82 0.30 1 1055 101 101 ASN N N 116.54 0.30 1 1056 101 101 ASN ND2 N 116.54 0.30 1 1057 102 102 ILE H H 7.04 0.02 1 1058 102 102 ILE HA H 3.79 0.02 1 1059 102 102 ILE HB H 1.86 0.02 1 1060 102 102 ILE HG12 H 1.37 0.02 1 1061 102 102 ILE HG13 H 1.68 0.02 1 1062 102 102 ILE HG2 H 0.97 0.02 1 1063 102 102 ILE HD1 H 0.78 0.02 1 1064 102 102 ILE C C 177.48 0.30 1 1065 102 102 ILE CA C 62.52 0.30 1 1066 102 102 ILE CB C 37.67 0.30 1 1067 102 102 ILE CG1 C 27.71 0.30 1 1068 102 102 ILE CG2 C 17.54 0.30 1 1069 102 102 ILE CD1 C 12.70 0.30 1 1070 102 102 ILE N N 120.97 0.30 1 1071 103 103 GLY H H 8.90 0.02 1 1072 103 103 GLY HA2 H 3.88 0.02 2 1073 103 103 GLY HA3 H 4.39 0.02 2 1074 103 103 GLY C C 174.57 0.30 1 1075 103 103 GLY CA C 45.07 0.30 1 1076 103 103 GLY N N 116.04 0.30 1 1077 104 104 SER H H 8.24 0.02 1 1078 104 104 SER HA H 4.53 0.02 1 1079 104 104 SER HB2 H 3.90 0.02 2 1080 104 104 SER HB3 H 4.04 0.02 2 1081 104 104 SER C C 176.43 0.30 1 1082 104 104 SER CA C 58.61 0.30 1 1083 104 104 SER CB C 64.15 0.30 1 1084 104 104 SER N N 115.23 0.30 1 1085 105 105 THR H H 8.64 0.02 1 1086 105 105 THR HA H 4.64 0.02 1 1087 105 105 THR HB H 4.40 0.02 1 1088 105 105 THR HG2 H 1.15 0.02 1 1089 105 105 THR C C 174.26 0.30 1 1090 105 105 THR CA C 61.80 0.30 1 1091 105 105 THR CB C 69.35 0.30 1 1092 105 105 THR CG2 C 21.48 0.30 1 1093 105 105 THR N N 117.34 0.30 1 1094 106 106 THR H H 8.05 0.02 1 1095 106 106 THR HA H 4.44 0.02 1 1096 106 106 THR HB H 4.36 0.02 1 1097 106 106 THR HG2 H 1.14 0.02 1 1098 106 106 THR C C 174.35 0.30 1 1099 106 106 THR CA C 61.59 0.30 1 1100 106 106 THR CB C 69.47 0.30 1 1101 106 106 THR CG2 C 21.64 0.30 1 1102 106 106 THR N N 113.05 0.30 1 1103 107 107 ASN H H 8.21 0.02 1 1104 107 107 ASN HA H 4.88 0.02 1 1105 107 107 ASN HB2 H 2.48 0.02 2 1106 107 107 ASN HB3 H 2.79 0.02 2 1107 107 107 ASN HD21 H 7.33 0.02 2 1108 107 107 ASN HD22 H 6.82 0.02 2 1109 107 107 ASN C C 177.88 0.30 1 1110 107 107 ASN CA C 52.71 0.30 1 1111 107 107 ASN CB C 38.05 0.30 1 1112 107 107 ASN N N 122.72 0.30 1 1113 107 107 ASN ND2 N 111.14 0.30 1 1114 108 108 THR H H 8.16 0.02 1 1115 108 108 THR HA H 4.01 0.02 1 1116 108 108 THR HB H 4.32 0.02 1 1117 108 108 THR HG2 H 1.21 0.02 1 1118 108 108 THR C C 176.54 0.30 1 1119 108 108 THR CA C 64.06 0.30 1 1120 108 108 THR CB C 68.65 0.30 1 1121 108 108 THR CG2 C 21.64 0.30 1 1122 108 108 THR N N 114.52 0.30 1 1123 109 109 SER H H 8.30 0.02 1 1124 109 109 SER HA H 4.23 0.02 1 1125 109 109 SER HB2 H 3.92 0.02 1 1126 109 109 SER HB3 H 3.92 0.02 1 1127 109 109 SER C C 174.96 0.30 1 1128 109 109 SER CA C 61.55 0.30 1 1129 109 109 SER CB C 62.74 0.30 1 1130 109 109 SER N N 118.02 0.30 1 1131 110 110 LEU H H 7.08 0.02 1 1132 110 110 LEU HA H 4.00 0.02 1 1133 110 110 LEU HB2 H 1.23 0.02 1 1134 110 110 LEU HB3 H 1.23 0.02 1 1135 110 110 LEU HG H 0.89 0.02 1 1136 110 110 LEU HD1 H 0.47 0.02 2 1137 110 110 LEU HD2 H -0.12 0.02 2 1138 110 110 LEU C C 173.73 0.30 1 1139 110 110 LEU CA C 54.86 0.30 1 1140 110 110 LEU CB C 42.29 0.30 1 1141 110 110 LEU CG C 27.24 0.30 1 1142 110 110 LEU CD1 C 25.79 0.30 1 1143 110 110 LEU CD2 C 22.40 0.30 1 1144 110 110 LEU N N 118.91 0.30 1 1145 111 111 ASP H H 6.69 0.02 1 1146 111 111 ASP HA H 4.58 0.02 1 1147 111 111 ASP HB2 H 2.17 0.02 2 1148 111 111 ASP HB3 H 2.91 0.02 2 1149 111 111 ASP C C 177.50 0.30 1 1150 111 111 ASP CA C 51.76 0.30 1 1151 111 111 ASP CB C 39.82 0.30 1 1152 111 111 ASP N N 113.60 0.30 1 1153 112 112 LEU H H 8.89 0.02 1 1154 112 112 LEU HA H 3.91 0.02 1 1155 112 112 LEU HB2 H 0.74 0.02 2 1156 112 112 LEU HB3 H 1.57 0.02 2 1157 112 112 LEU HG H 2.11 0.02 1 1158 112 112 LEU HD1 H 0.67 0.02 2 1159 112 112 LEU HD2 H 0.91 0.02 2 1160 112 112 LEU C C 176.53 0.30 1 1161 112 112 LEU CA C 57.08 0.30 1 1162 112 112 LEU CB C 44.44 0.30 1 1163 112 112 LEU CG C 26.51 0.30 1 1164 112 112 LEU CD1 C 26.76 0.30 1 1165 112 112 LEU CD2 C 23.36 0.30 1 1166 112 112 LEU N N 126.55 0.30 1 1167 113 113 ASN H H 7.69 0.02 1 1168 113 113 ASN HA H 3.95 0.02 1 1169 113 113 ASN HB2 H 1.81 0.02 2 1170 113 113 ASN HB3 H 2.85 0.02 2 1171 113 113 ASN HD21 H 7.48 0.02 2 1172 113 113 ASN HD22 H 6.45 0.02 2 1173 113 113 ASN C C 175.75 0.30 1 1174 113 113 ASN CA C 51.40 0.30 1 1175 113 113 ASN CB C 35.71 0.30 1 1176 113 113 ASN N N 109.39 0.30 1 1177 113 113 ASN ND2 N 114.50 0.30 1 1178 114 114 LYS H H 7.15 0.02 1 1179 114 114 LYS HA H 3.77 0.02 1 1180 114 114 LYS HB2 H 1.80 0.02 1 1181 114 114 LYS HB3 H 1.80 0.02 1 1182 114 114 LYS HG2 H 1.19 0.02 1 1183 114 114 LYS HG3 H 1.19 0.02 1 1184 114 114 LYS HD2 H 1.41 0.02 2 1185 114 114 LYS HD3 H 1.58 0.02 2 1186 114 114 LYS HE2 H 2.91 0.02 2 1187 114 114 LYS HE3 H 3.01 0.02 2 1188 114 114 LYS C C 175.54 0.30 1 1189 114 114 LYS CA C 57.15 0.30 1 1190 114 114 LYS CB C 28.98 0.30 1 1191 114 114 LYS CG C 24.73 0.30 1 1192 114 114 LYS CD C 28.93 0.30 1 1193 114 114 LYS CE C 42.98 0.30 1 1194 114 114 LYS N N 112.78 0.30 1 1195 115 115 ASP H H 8.26 0.02 1 1196 115 115 ASP HA H 4.64 0.02 1 1197 115 115 ASP HB2 H 2.24 0.02 2 1198 115 115 ASP HB3 H 2.98 0.02 2 1199 115 115 ASP C C 177.90 0.30 1 1200 115 115 ASP CA C 52.81 0.30 1 1201 115 115 ASP CB C 41.03 0.30 1 1202 115 115 ASP N N 117.33 0.30 1 1203 116 116 GLY H H 10.33 0.02 1 1204 116 116 GLY HA2 H 3.49 0.02 2 1205 116 116 GLY HA3 H 4.24 0.02 2 1206 116 116 GLY C C 174.18 0.30 1 1207 116 116 GLY CA C 45.44 0.30 1 1208 116 116 GLY N N 113.59 0.30 1 1209 117 117 SER H H 7.64 0.02 1 1210 117 117 SER HA H 4.99 0.02 1 1211 117 117 SER HB2 H 3.46 0.02 2 1212 117 117 SER HB3 H 3.54 0.02 2 1213 117 117 SER C C 173.22 0.30 1 1214 117 117 SER CA C 56.60 0.30 1 1215 117 117 SER CB C 65.97 0.30 1 1216 117 117 SER N N 113.94 0.30 1 1217 118 118 ILE H H 9.32 0.02 1 1218 118 118 ILE HA H 4.37 0.02 1 1219 118 118 ILE HB H 2.17 0.02 1 1220 118 118 ILE HG12 H 0.98 0.02 1 1221 118 118 ILE HG13 H 1.27 0.02 1 1222 118 118 ILE HG2 H 0.98 0.02 1 1223 118 118 ILE HD1 H 0.76 0.02 1 1224 118 118 ILE C C 174.77 0.30 1 1225 118 118 ILE CA C 60.55 0.30 1 1226 118 118 ILE CB C 36.37 0.30 1 1227 118 118 ILE CG1 C 27.23 0.30 1 1228 118 118 ILE CG2 C 22.87 0.30 1 1229 118 118 ILE CD1 C 13.91 0.30 1 1230 118 118 ILE N N 131.87 0.30 1 1231 119 119 ASP H H 9.22 0.02 1 1232 119 119 ASP HA H 4.75 0.02 1 1233 119 119 ASP HB2 H 2.73 0.02 2 1234 119 119 ASP HB3 H 3.25 0.02 2 1235 119 119 ASP C C 174.76 0.30 1 1236 119 119 ASP CA C 53.32 0.30 1 1237 119 119 ASP CB C 41.48 0.30 1 1238 119 119 ASP N N 130.48 0.30 1 1239 120 120 GLU H H 8.54 0.02 1 1240 120 120 GLU HA H 3.98 0.02 1 1241 120 120 GLU HB2 H 2.12 0.02 1 1242 120 120 GLU HB3 H 2.12 0.02 1 1243 120 120 GLU HG2 H 2.37 0.02 1 1244 120 120 GLU HG3 H 2.37 0.02 1 1245 120 120 GLU C C 178.30 0.30 1 1246 120 120 GLU CA C 59.48 0.30 1 1247 120 120 GLU CB C 29.43 0.30 1 1248 120 120 GLU CG C 36.62 0.30 1 1249 120 120 GLU N N 115.32 0.30 1 1250 121 121 TYR H H 9.11 0.02 1 1251 121 121 TYR HA H 4.18 0.02 1 1252 121 121 TYR HB2 H 3.03 0.02 2 1253 121 121 TYR HB3 H 3.26 0.02 2 1254 121 121 TYR HD1 H 7.01 0.02 3 1255 121 121 TYR HE1 H 6.68 0.02 3 1256 121 121 TYR C C 177.11 0.30 1 1257 121 121 TYR CA C 63.61 0.30 1 1258 121 121 TYR CB C 37.70 0.30 1 1259 121 121 TYR N N 123.10 0.30 1 1260 122 122 GLU H H 8.01 0.02 1 1261 122 122 GLU HA H 3.77 0.02 1 1262 122 122 GLU HB2 H 1.92 0.02 2 1263 122 122 GLU HB3 H 2.70 0.02 2 1264 122 122 GLU HG2 H 2.17 0.02 2 1265 122 122 GLU C C 178.47 0.30 1 1266 122 122 GLU CA C 63.66 0.30 1 1267 122 122 GLU CB C 29.17 0.30 1 1268 122 122 GLU CG C 36.19 0.30 1 1269 122 122 GLU N N 121.01 0.30 1 1270 123 123 ILE H H 7.30 0.02 1 1271 123 123 ILE HA H 3.54 0.02 1 1272 123 123 ILE HB H 1.94 0.02 1 1273 123 123 ILE HG12 H 1.26 0.02 1 1274 123 123 ILE HG13 H 1.51 0.02 1 1275 123 123 ILE HG2 H 0.88 0.02 1 1276 123 123 ILE HD1 H 0.75 0.02 1 1277 123 123 ILE C C 177.44 0.30 1 1278 123 123 ILE CA C 63.96 0.30 1 1279 123 123 ILE CB C 37.65 0.30 1 1280 123 123 ILE CG1 C 27.96 0.30 1 1281 123 123 ILE CG2 C 17.34 0.30 1 1282 123 123 ILE CD1 C 11.97 0.30 1 1283 123 123 ILE N N 116.14 0.30 1 1284 124 124 SER H H 8.58 0.02 1 1285 124 124 SER HA H 4.17 0.02 1 1286 124 124 SER HB2 H 3.98 0.02 2 1287 124 124 SER HB3 H 4.07 0.02 2 1288 124 124 SER C C 176.92 0.30 1 1289 124 124 SER CA C 62.56 0.30 1 1290 124 124 SER CB C 62.56 0.30 1 1291 124 124 SER N N 116.06 0.30 1 1292 125 125 PHE H H 8.75 0.02 1 1293 125 125 PHE HA H 3.56 0.02 1 1294 125 125 PHE HB2 H 2.69 0.02 2 1295 125 125 PHE HB3 H 3.05 0.02 2 1296 125 125 PHE HD1 H 7.24 0.02 3 1297 125 125 PHE C C 176.33 0.30 1 1298 125 125 PHE CA C 62.05 0.30 1 1299 125 125 PHE CB C 39.26 0.30 1 1300 125 125 PHE N N 124.16 0.30 1 1301 126 126 ILE H H 7.95 0.02 1 1302 126 126 ILE HA H 3.55 0.02 1 1303 126 126 ILE HB H 2.17 0.02 1 1304 126 126 ILE HG12 H 1.63 0.02 1 1305 126 126 ILE HG13 H 2.14 0.02 1 1306 126 126 ILE HG2 H 0.88 0.02 1 1307 126 126 ILE HD1 H 1.02 0.02 1 1308 126 126 ILE C C 177.99 0.30 1 1309 126 126 ILE CA C 62.56 0.30 1 1310 126 126 ILE CB C 35.68 0.30 1 1311 126 126 ILE CG1 C 27.58 0.30 1 1312 126 126 ILE CG2 C 18.60 0.30 1 1313 126 126 ILE CD1 C 13.15 0.30 1 1314 126 126 ILE N N 118.16 0.30 1 1315 127 127 ASN H H 8.46 0.02 1 1316 127 127 ASN HA H 4.33 0.02 1 1317 127 127 ASN HB2 H 2.49 0.02 2 1318 127 127 ASN HB3 H 2.71 0.02 2 1319 127 127 ASN HD21 H 7.17 0.02 1 1320 127 127 ASN HD22 H 7.17 0.02 1 1321 127 127 ASN C C 177.61 0.30 1 1322 127 127 ASN CA C 56.81 0.30 1 1323 127 127 ASN CB C 38.74 0.30 1 1324 127 127 ASN N N 116.89 0.30 1 1325 127 127 ASN ND2 N 111.14 0.30 1 1326 128 128 HIS H H 8.08 0.02 1 1327 128 128 HIS HA H 3.88 0.02 1 1328 128 128 HIS HB2 H 2.62 0.02 2 1329 128 128 HIS HB3 H 2.66 0.02 2 1330 128 128 HIS C C 177.71 0.30 1 1331 128 128 HIS CA C 60.49 0.30 1 1332 128 128 HIS CB C 28.89 0.30 1 1333 128 128 HIS N N 117.35 0.30 1 1334 129 129 ARG H H 7.58 0.02 1 1335 129 129 ARG HA H 4.02 0.02 1 1336 129 129 ARG HB2 H 1.68 0.02 2 1337 129 129 ARG HB3 H 1.79 0.02 2 1338 129 129 ARG HG2 H 1.18 0.02 1 1339 129 129 ARG HG3 H 1.18 0.02 1 1340 129 129 ARG HD2 H 3.16 0.02 1 1341 129 129 ARG HD3 H 3.16 0.02 1 1342 129 129 ARG HE H 7.68 0.02 1 1343 129 129 ARG CA C 57.41 0.30 1 1344 129 129 ARG CB C 28.98 0.30 1 1345 129 129 ARG CG C 26.75 0.30 1 1346 129 129 ARG CD C 40.55 0.30 1 1347 129 129 ARG N N 117.45 0.30 1 1348 129 129 ARG NE N 113.25 0.30 1 1349 131 131 LEU HA H 4.07 0.02 1 1350 131 131 LEU HB2 H 1.43 0.02 2 1351 131 131 LEU HB3 H 1.62 0.02 2 1352 131 131 LEU HD1 H 0.77 0.02 2 1353 131 131 LEU HD2 H 0.78 0.02 2 1354 131 131 LEU C C 178.09 0.30 1 1355 131 131 LEU CA C 56.60 0.30 1 1356 131 131 LEU CB C 41.97 0.30 1 1357 131 131 LEU CD1 C 24.82 0.30 1 1358 131 131 LEU CD2 C 22.88 0.30 1 1359 132 132 ASN H H 7.83 0.02 1 1360 132 132 ASN HA H 4.54 0.02 1 1361 132 132 ASN HB2 H 2.59 0.02 2 1362 132 132 ASN HB3 H 2.79 0.02 2 1363 132 132 ASN HD21 H 6.82 0.02 2 1364 132 132 ASN HD22 H 7.40 0.02 2 1365 132 132 ASN C C 175.75 0.30 1 1366 132 132 ASN CA C 54.29 0.30 1 1367 132 132 ASN CB C 38.82 0.30 1 1368 132 132 ASN N N 117.05 0.30 1 1369 132 132 ASN ND2 N 112.55 0.30 1 1370 133 133 LEU H H 7.81 0.02 1 1371 133 133 LEU HA H 4.19 0.02 1 1372 133 133 LEU HB2 H 1.53 0.02 2 1373 133 133 LEU HB3 H 1.67 0.02 2 1374 133 133 LEU HD1 H 0.90 0.02 2 1375 133 133 LEU HD2 H 0.86 0.02 2 1376 133 133 LEU C C 178.03 0.30 1 1377 133 133 LEU CA C 56.32 0.30 1 1378 133 133 LEU CB C 42.34 0.30 1 1379 133 133 LEU CD1 C 25.30 0.30 1 1380 133 133 LEU CD2 C 23.22 0.30 1 1381 133 133 LEU N N 120.98 0.30 1 1382 134 134 GLU H H 8.11 0.02 1 1383 134 134 GLU HA H 4.19 0.02 1 1384 134 134 GLU HB2 H 1.90 0.02 1 1385 134 134 GLU HB3 H 1.90 0.02 1 1386 134 134 GLU HG2 H 2.12 0.02 2 1387 134 134 GLU HG3 H 2.23 0.02 2 1388 134 134 GLU CA C 56.99 0.30 1 1389 134 134 GLU CB C 30.14 0.30 1 1390 134 134 GLU CG C 36.19 0.30 1 1391 134 134 GLU N N 119.71 0.30 1 1392 139 139 HIS CA C 56.23 0.30 1 1393 139 139 HIS CB C 30.19 0.30 1 1394 140 140 HIS H H 8.05 0.02 1 1395 140 140 HIS HA H 4.43 0.02 1 1396 140 140 HIS CA C 57.21 0.30 1 1397 140 140 HIS CB C 30.55 0.30 1 1398 140 140 HIS N N 125.39 0.30 1 stop_ save_