data_27536 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N chemical shift assignments for carbohydrate binding module x (CBMx) ; _BMRB_accession_number 27536 _BMRB_flat_file_name bmr27536.str _Entry_type original _Submission_date 2018-07-06 _Accession_date 2018-07-06 _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 Madland Eva . . 2 Aachmann Finn L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 701 "13C chemical shifts" 543 "15N chemical shifts" 135 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-04-11 update BMRB 'update entry citation' 2018-10-02 original author 'original release' stop_ _Original_release_date 2018-07-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C and 15N backbone and side-chain assignment of a carbohydrate binding module from a xylanase from Roseburia intestinalis ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30244308 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Madland Eva . . 2 Kitaoku Yoshihito . . 3 Saetrom 'Gerd Inger' I. . 4 Leth 'Maria Louise' L. . 5 Ejby Morten . . 6 Hachem 'Maher Abou' A. . 7 Aachmann 'Finn Lillelund' L. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 13 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 55 _Page_last 58 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CBMx _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CBMx $CBMx stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CBMx _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CBMx _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 141 _Mol_residue_sequence ; GAMGVKKVFTADQLKVAWGD ADYELADGQWKLSFAKQYNQ VKWTLPESIEMSQVNAVTFQ VADQKVPISLKVYNGGDDAT AANTQYGLSGQTEYTINPSG DGAIDAVGIMITEDKPENAT VSLVSVTFELKAGAGDAKLG D ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 VAL 6 LYS 7 LYS 8 VAL 9 PHE 10 THR 11 ALA 12 ASP 13 GLN 14 LEU 15 LYS 16 VAL 17 ALA 18 TRP 19 GLY 20 ASP 21 ALA 22 ASP 23 TYR 24 GLU 25 LEU 26 ALA 27 ASP 28 GLY 29 GLN 30 TRP 31 LYS 32 LEU 33 SER 34 PHE 35 ALA 36 LYS 37 GLN 38 TYR 39 ASN 40 GLN 41 VAL 42 LYS 43 TRP 44 THR 45 LEU 46 PRO 47 GLU 48 SER 49 ILE 50 GLU 51 MET 52 SER 53 GLN 54 VAL 55 ASN 56 ALA 57 VAL 58 THR 59 PHE 60 GLN 61 VAL 62 ALA 63 ASP 64 GLN 65 LYS 66 VAL 67 PRO 68 ILE 69 SER 70 LEU 71 LYS 72 VAL 73 TYR 74 ASN 75 GLY 76 GLY 77 ASP 78 ASP 79 ALA 80 THR 81 ALA 82 ALA 83 ASN 84 THR 85 GLN 86 TYR 87 GLY 88 LEU 89 SER 90 GLY 91 GLN 92 THR 93 GLU 94 TYR 95 THR 96 ILE 97 ASN 98 PRO 99 SER 100 GLY 101 ASP 102 GLY 103 ALA 104 ILE 105 ASP 106 ALA 107 VAL 108 GLY 109 ILE 110 MET 111 ILE 112 THR 113 GLU 114 ASP 115 LYS 116 PRO 117 GLU 118 ASN 119 ALA 120 THR 121 VAL 122 SER 123 LEU 124 VAL 125 SER 126 VAL 127 THR 128 PHE 129 GLU 130 LEU 131 LYS 132 ALA 133 GLY 134 ALA 135 GLY 136 ASP 137 ALA 138 LYS 139 LEU 140 GLY 141 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CBMx Human 9606 Eukaryota Metazoa Homo sapiens 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 $CBMx 'recombinant technology' . Escherichia coli . pETM-11 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CBMx 1 mM '[U-98% 15N]' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ save_13C_15N_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CBMx 1.7 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'Bruker 800 MHz Avance III HD equipped with a 5-mm cryogenic CP-TCI z-gradient probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_sample save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $13C_15N_sample save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C_15N_sample save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C_15N_sample save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $13C_15N_sample save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C_15N_sample save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C_15N_sample save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $13C_15N_sample save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C_15N_sample save_ save_3D_HN(CA)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $13C_15N_sample save_ save_3D_HBHANH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $13C_15N_sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.11 . M pH 6.5 . pH pressure 1 . atm temperature 298.1 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 water H 1 protons ppm 4.75 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D HNCA' '3D HNCO' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D HN(CA)CO' '3D HBHANH' stop_ loop_ _Sample_label $15N_sample $13C_15N_sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CBMx _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 ALA HA H 4.31 0.02 1 2 2 2 ALA HB H 1.31 0.02 1 3 2 2 ALA CA C 52.5 0.2 1 4 2 2 ALA CB C 19.4 0.2 1 5 3 3 MET H H 8.45 0.02 1 6 3 3 MET HA H 4.47 0.02 1 7 3 3 MET HB2 H 2.05 0.02 2 8 3 3 MET HB3 H 1.96 0.02 2 9 3 3 MET HG2 H 2.58 0.02 2 10 3 3 MET HG3 H 2.52 0.02 2 11 3 3 MET C C 176.4 0.2 1 12 3 3 MET CA C 55.3 0.2 1 13 3 3 MET CB C 33.4 0.2 1 14 3 3 MET CG C 32.0 0.2 1 15 3 3 MET N N 120.6 0.2 1 16 4 4 GLY H H 8.38 0.02 1 17 4 4 GLY HA2 H 4.07 0.02 2 18 4 4 GLY HA3 H 3.87 0.02 2 19 4 4 GLY C C 173.4 0.2 1 20 4 4 GLY CA C 44.8 0.2 1 21 4 4 GLY N N 111.3 0.2 1 22 5 5 VAL H H 8.19 0.02 1 23 5 5 VAL HA H 4.09 0.02 1 24 5 5 VAL HB H 1.96 0.02 1 25 5 5 VAL HG1 H 0.90 0.02 1 26 5 5 VAL HG2 H 0.84 0.02 1 27 5 5 VAL C C 174.7 0.2 1 28 5 5 VAL CA C 62.1 0.2 1 29 5 5 VAL CB C 33.4 0.2 1 30 5 5 VAL CG1 C 21.1 0.2 1 31 5 5 VAL CG2 C 21.2 0.2 1 32 5 5 VAL N N 120.6 0.2 1 33 6 6 LYS H H 8.29 0.02 1 34 6 6 LYS HA H 5.18 0.02 1 35 6 6 LYS HB2 H 1.45 0.02 2 36 6 6 LYS HB3 H 1.38 0.02 2 37 6 6 LYS HG2 H 1.04 0.02 2 38 6 6 LYS HG3 H 0.99 0.02 2 39 6 6 LYS HD2 H 1.48 0.02 2 40 6 6 LYS HD3 H 1.39 0.02 2 41 6 6 LYS HE2 H 2.81 0.02 2 42 6 6 LYS HE3 H 2.79 0.02 2 43 6 6 LYS C C 176.2 0.2 1 44 6 6 LYS CA C 54.9 0.2 1 45 6 6 LYS CB C 34.8 0.2 1 46 6 6 LYS CG C 24.7 0.2 1 47 6 6 LYS CD C 29.3 0.2 1 48 6 6 LYS CE C 42.0 0.2 1 49 6 6 LYS N N 123.9 0.2 1 50 7 7 LYS H H 8.97 0.02 1 51 7 7 LYS HA H 4.39 0.02 1 52 7 7 LYS HB2 H 1.42 0.02 2 53 7 7 LYS HB3 H 1.40 0.02 2 54 7 7 LYS HG2 H 1.03 0.02 2 55 7 7 LYS HG3 H 1.03 0.02 2 56 7 7 LYS HD2 H 1.51 0.02 2 57 7 7 LYS HD3 H 1.50 0.02 2 58 7 7 LYS HE2 H 2.77 0.02 2 59 7 7 LYS HE3 H 2.75 0.02 2 60 7 7 LYS C C 173.7 0.2 1 61 7 7 LYS CA C 55.1 0.2 1 62 7 7 LYS CB C 34.9 0.2 1 63 7 7 LYS CG C 24.7 0.2 1 64 7 7 LYS CD C 29.2 0.2 1 65 7 7 LYS CE C 41.8 0.2 1 66 7 7 LYS N N 125.6 0.2 1 67 8 8 VAL H H 8.48 0.02 1 68 8 8 VAL HA H 4.28 0.02 1 69 8 8 VAL HB H 1.81 0.02 1 70 8 8 VAL HG1 H 0.81 0.02 1 71 8 8 VAL HG2 H 0.69 0.02 1 72 8 8 VAL C C 175.2 0.2 1 73 8 8 VAL CA C 61.6 0.2 1 74 8 8 VAL CB C 33.7 0.2 1 75 8 8 VAL CG1 C 20.8 0.2 1 76 8 8 VAL CG2 C 20.1 0.2 1 77 8 8 VAL N N 127.1 0.2 1 78 9 9 PHE H H 9.10 0.02 1 79 9 9 PHE HA H 5.33 0.02 1 80 9 9 PHE HB2 H 2.91 0.02 2 81 9 9 PHE HB3 H 2.67 0.02 2 82 9 9 PHE C C 175.8 0.2 1 83 9 9 PHE CA C 55.3 0.2 1 84 9 9 PHE CB C 40.0 0.2 1 85 9 9 PHE N N 127.2 0.2 1 86 10 10 THR H H 8.49 0.02 1 87 10 10 THR HA H 4.15 0.02 1 88 10 10 THR HB H 4.59 0.02 1 89 10 10 THR HG2 H 1.20 0.02 1 90 10 10 THR C C 176.1 0.2 1 91 10 10 THR CA C 61.4 0.2 1 92 10 10 THR CB C 70.3 0.2 1 93 10 10 THR CG2 C 22.8 0.2 1 94 10 10 THR N N 115.1 0.2 1 95 11 11 ALA H H 7.86 0.02 1 96 11 11 ALA HA H 3.65 0.02 1 97 11 11 ALA HB H 1.32 0.02 1 98 11 11 ALA C C 178.3 0.2 1 99 11 11 ALA CA C 56.7 0.2 1 100 11 11 ALA CB C 19.4 0.2 1 101 11 11 ALA N N 122.5 0.2 1 102 12 12 ASP H H 8.42 0.02 1 103 12 12 ASP HA H 4.12 0.02 1 104 12 12 ASP HB2 H 2.55 0.02 2 105 12 12 ASP HB3 H 2.47 0.02 2 106 12 12 ASP C C 177.0 0.2 1 107 12 12 ASP CA C 55.7 0.2 1 108 12 12 ASP CB C 40.1 0.2 1 109 12 12 ASP N N 111.4 0.2 1 110 13 13 GLN H H 7.92 0.02 1 111 13 13 GLN HA H 4.27 0.02 1 112 13 13 GLN HB2 H 2.31 0.02 2 113 13 13 GLN HB3 H 2.25 0.02 2 114 13 13 GLN HG2 H 2.40 0.02 2 115 13 13 GLN HG3 H 2.30 0.02 2 116 13 13 GLN C C 175.8 0.2 1 117 13 13 GLN CA C 56.2 0.2 1 118 13 13 GLN CB C 31.0 0.2 1 119 13 13 GLN CG C 35.2 0.2 1 120 13 13 GLN N N 117.7 0.2 1 121 14 14 LEU H H 7.71 0.02 1 122 14 14 LEU HA H 4.31 0.02 1 123 14 14 LEU HB2 H 1.78 0.02 2 124 14 14 LEU HB3 H 0.96 0.02 2 125 14 14 LEU HG H 1.61 0.02 1 126 14 14 LEU HD1 H 0.40 0.02 1 127 14 14 LEU HD2 H 0.12 0.02 1 128 14 14 LEU C C 175.2 0.2 1 129 14 14 LEU CA C 54.1 0.2 1 130 14 14 LEU CB C 42.6 0.2 1 131 14 14 LEU CG C 26.1 0.2 1 132 14 14 LEU CD1 C 23.4 0.2 1 133 14 14 LEU CD2 C 25.0 0.2 1 134 14 14 LEU N N 121.2 0.2 1 135 15 15 LYS H H 7.41 0.02 1 136 15 15 LYS HA H 4.84 0.02 1 137 15 15 LYS HB2 H 1.72 0.02 2 138 15 15 LYS HB3 H 1.64 0.02 2 139 15 15 LYS HG2 H 1.44 0.02 2 140 15 15 LYS HG3 H 1.41 0.02 2 141 15 15 LYS HD2 H 1.71 0.02 2 142 15 15 LYS HD3 H 1.69 0.02 2 143 15 15 LYS HE2 H 2.98 0.02 2 144 15 15 LYS HE3 H 2.97 0.02 2 145 15 15 LYS C C 175.9 0.2 1 146 15 15 LYS CA C 54.2 0.2 1 147 15 15 LYS CB C 34.6 0.2 1 148 15 15 LYS CG C 24.9 0.2 1 149 15 15 LYS CD C 29.4 0.2 1 150 15 15 LYS CE C 42.3 0.2 1 151 15 15 LYS N N 122.7 0.2 1 152 16 16 VAL H H 8.77 0.02 1 153 16 16 VAL HA H 3.10 0.02 1 154 16 16 VAL HB H 1.39 0.02 1 155 16 16 VAL HG1 H -0.23 0.02 1 156 16 16 VAL HG2 H -0.61 0.02 1 157 16 16 VAL C C 176.4 0.2 1 158 16 16 VAL CA C 64.4 0.2 1 159 16 16 VAL CB C 31.4 0.2 1 160 16 16 VAL CG1 C 19.5 0.2 1 161 16 16 VAL CG2 C 21.8 0.2 1 162 16 16 VAL N N 125.7 0.2 1 163 17 17 ALA H H 9.10 0.02 1 164 17 17 ALA HA H 4.25 0.02 1 165 17 17 ALA HB H 1.14 0.02 1 166 17 17 ALA C C 177.3 0.2 1 167 17 17 ALA CA C 53.4 0.2 1 168 17 17 ALA CB C 19.0 0.2 1 169 17 17 ALA N N 134.8 0.2 1 170 18 18 TRP H H 7.09 0.02 1 171 18 18 TRP HA H 4.46 0.02 1 172 18 18 TRP HB2 H 3.33 0.02 2 173 18 18 TRP HB3 H 3.21 0.02 2 174 18 18 TRP C C 172.7 0.2 1 175 18 18 TRP CA C 55.8 0.2 1 176 18 18 TRP CB C 30.1 0.2 1 177 18 18 TRP N N 113.7 0.2 1 178 19 19 GLY H H 8.34 0.02 1 179 19 19 GLY HA2 H 3.62 0.02 2 180 19 19 GLY HA3 H 3.55 0.02 2 181 19 19 GLY C C 171.2 0.2 1 182 19 19 GLY CA C 48.9 0.2 1 183 19 19 GLY N N 107.8 0.2 1 184 20 20 ASP H H 8.89 0.02 1 185 20 20 ASP HA H 4.89 0.02 1 186 20 20 ASP HB2 H 3.05 0.02 2 187 20 20 ASP HB3 H 2.81 0.02 2 188 20 20 ASP C C 178.1 0.2 1 189 20 20 ASP CA C 53.0 0.2 1 190 20 20 ASP CB C 40.1 0.2 1 191 20 20 ASP N N 121.7 0.2 1 192 21 21 ALA H H 6.93 0.02 1 193 21 21 ALA HA H 4.64 0.02 1 194 21 21 ALA HB H 0.85 0.02 1 195 21 21 ALA C C 175.2 0.2 1 196 21 21 ALA CA C 51.4 0.2 1 197 21 21 ALA CB C 20.1 0.2 1 198 21 21 ALA N N 121.4 0.2 1 199 22 22 ASP H H 8.13 0.02 1 200 22 22 ASP HA H 4.58 0.02 1 201 22 22 ASP HB2 H 2.63 0.02 2 202 22 22 ASP HB3 H 2.49 0.02 2 203 22 22 ASP C C 175.2 0.2 1 204 22 22 ASP CA C 54.5 0.2 1 205 22 22 ASP CB C 42.3 0.2 1 206 22 22 ASP N N 119.3 0.2 1 207 23 23 TYR H H 7.40 0.02 1 208 23 23 TYR HA H 5.67 0.02 1 209 23 23 TYR HB2 H 2.79 0.02 2 210 23 23 TYR HB3 H 2.61 0.02 2 211 23 23 TYR C C 174.4 0.2 1 212 23 23 TYR CA C 54.5 0.2 1 213 23 23 TYR CB C 40.6 0.2 1 214 23 23 TYR N N 117.0 0.2 1 215 24 24 GLU H H 8.55 0.02 1 216 24 24 GLU HA H 4.66 0.02 1 217 24 24 GLU HB2 H 1.98 0.02 2 218 24 24 GLU HB3 H 1.97 0.02 2 219 24 24 GLU HG2 H 2.10 0.02 2 220 24 24 GLU HG3 H 2.06 0.02 2 221 24 24 GLU C C 172.9 0.2 1 222 24 24 GLU CA C 55.8 0.2 1 223 24 24 GLU CB C 33.6 0.2 1 224 24 24 GLU CG C 35.6 0.2 1 225 24 24 GLU N N 119.8 0.2 1 226 25 25 LEU H H 8.67 0.02 1 227 25 25 LEU HA H 4.30 0.02 1 228 25 25 LEU HB2 H 1.21 0.02 2 229 25 25 LEU HB3 H 1.16 0.02 2 230 25 25 LEU HG H 0.73 0.02 1 231 25 25 LEU HD1 H 0.46 0.02 1 232 25 25 LEU HD2 H -0.49 0.02 1 233 25 25 LEU C C 175.5 0.2 1 234 25 25 LEU CA C 53.8 0.2 1 235 25 25 LEU CB C 40.1 0.2 1 236 25 25 LEU CG C 26.7 0.2 1 237 25 25 LEU CD1 C 25.8 0.2 1 238 25 25 LEU CD2 C 21.0 0.2 1 239 25 25 LEU N N 130.9 0.2 1 240 26 26 ALA H H 8.91 0.02 1 241 26 26 ALA HA H 4.44 0.02 1 242 26 26 ALA HB H 1.14 0.02 1 243 26 26 ALA C C 176.1 0.2 1 244 26 26 ALA CA C 51.5 0.2 1 245 26 26 ALA CB C 21.7 0.2 1 246 26 26 ALA N N 131.9 0.2 1 247 27 27 ASP H H 9.04 0.02 1 248 27 27 ASP HA H 4.16 0.02 1 249 27 27 ASP HB2 H 2.80 0.02 2 250 27 27 ASP HB3 H 2.46 0.02 2 251 27 27 ASP C C 176.3 0.2 1 252 27 27 ASP CA C 55.1 0.2 1 253 27 27 ASP CB C 40.1 0.2 1 254 27 27 ASP N N 121.0 0.2 1 255 28 28 GLY H H 8.74 0.02 1 256 28 28 GLY HA2 H 3.91 0.02 2 257 28 28 GLY HA3 H 3.55 0.02 2 258 28 28 GLY C C 173.4 0.2 1 259 28 28 GLY CA C 46.0 0.2 1 260 28 28 GLY N N 104.7 0.2 1 261 29 29 GLN H H 7.61 0.02 1 262 29 29 GLN HA H 4.67 0.02 1 263 29 29 GLN HB2 H 1.80 0.02 2 264 29 29 GLN HB3 H 1.77 0.02 2 265 29 29 GLN HG2 H 2.27 0.02 2 266 29 29 GLN HG3 H 2.15 0.02 2 267 29 29 GLN C C 174.3 0.2 1 268 29 29 GLN CA C 53.8 0.2 1 269 29 29 GLN CB C 33.0 0.2 1 270 29 29 GLN CG C 33.2 0.2 1 271 29 29 GLN N N 116.7 0.2 1 272 30 30 TRP H H 8.56 0.02 1 273 30 30 TRP HA H 5.09 0.02 1 274 30 30 TRP HB2 H 3.29 0.02 2 275 30 30 TRP HB3 H 3.18 0.02 2 276 30 30 TRP C C 175.5 0.2 1 277 30 30 TRP CA C 56.9 0.2 1 278 30 30 TRP CB C 30.8 0.2 1 279 30 30 TRP N N 120.9 0.2 1 280 31 31 LYS H H 9.72 0.02 1 281 31 31 LYS HA H 4.64 0.02 1 282 31 31 LYS HB2 H 2.01 0.02 2 283 31 31 LYS HB3 H 1.82 0.02 2 284 31 31 LYS HG2 H 1.52 0.02 2 285 31 31 LYS HG3 H 1.42 0.02 2 286 31 31 LYS HD2 H 1.60 0.02 2 287 31 31 LYS HD3 H 1.57 0.02 2 288 31 31 LYS HE2 H 2.87 0.02 2 289 31 31 LYS HE3 H 2.84 0.02 2 290 31 31 LYS C C 176.5 0.2 1 291 31 31 LYS CA C 57.1 0.2 1 292 31 31 LYS CB C 32.2 0.2 1 293 31 31 LYS CG C 25.1 0.2 1 294 31 31 LYS CD C 29.9 0.2 1 295 31 31 LYS CE C 42.4 0.2 1 296 31 31 LYS N N 127.3 0.2 1 297 32 32 LEU H H 8.96 0.02 1 298 32 32 LEU HA H 5.32 0.02 1 299 32 32 LEU HB2 H 2.01 0.02 2 300 32 32 LEU HB3 H 0.88 0.02 2 301 32 32 LEU HG H 1.14 0.02 1 302 32 32 LEU HD1 H 1.01 0.02 1 303 32 32 LEU HD2 H 0.79 0.02 1 304 32 32 LEU C C 177.2 0.2 1 305 32 32 LEU CA C 53.7 0.2 1 306 32 32 LEU CB C 44.8 0.2 1 307 32 32 LEU CG C 26.2 0.2 1 308 32 32 LEU CD1 C 25.4 0.2 1 309 32 32 LEU CD2 C 25.4 0.2 1 310 32 32 LEU N N 126.6 0.2 1 311 33 33 SER H H 8.22 0.02 1 312 33 33 SER HA H 5.03 0.02 1 313 33 33 SER HB2 H 3.61 0.02 2 314 33 33 SER HB3 H 3.56 0.02 2 315 33 33 SER C C 172.8 0.2 1 316 33 33 SER CA C 57.0 0.2 1 317 33 33 SER CB C 64.4 0.2 1 318 33 33 SER N N 116.6 0.2 1 319 34 34 PHE H H 8.51 0.02 1 320 34 34 PHE HA H 4.85 0.02 1 321 34 34 PHE HB2 H 3.00 0.02 2 322 34 34 PHE HB3 H 2.77 0.02 2 323 34 34 PHE C C 174.4 0.2 1 324 34 34 PHE CA C 56.5 0.2 1 325 34 34 PHE CB C 41.9 0.2 1 326 34 34 PHE N N 124.5 0.2 1 327 35 35 ALA H H 8.93 0.02 1 328 35 35 ALA HA H 4.43 0.02 1 329 35 35 ALA HB H 1.48 0.02 1 330 35 35 ALA C C 177.7 0.2 1 331 35 35 ALA CA C 53.2 0.2 1 332 35 35 ALA CB C 20.8 0.2 1 333 35 35 ALA N N 126.2 0.2 1 334 36 36 LYS H H 7.78 0.02 1 335 36 36 LYS HA H 4.44 0.02 1 336 36 36 LYS HB2 H 1.78 0.02 2 337 36 36 LYS HB3 H 1.61 0.02 2 338 36 36 LYS HG2 H 1.29 0.02 2 339 36 36 LYS HG3 H 1.23 0.02 2 340 36 36 LYS HD2 H 1.72 0.02 2 341 36 36 LYS HD3 H 1.64 0.02 2 342 36 36 LYS HE2 H 3.01 0.02 2 343 36 36 LYS HE3 H 2.93 0.02 2 344 36 36 LYS C C 174.1 0.2 1 345 36 36 LYS CA C 54.0 0.2 1 346 36 36 LYS CB C 36.8 0.2 1 347 36 36 LYS CG C 24.6 0.2 1 348 36 36 LYS CD C 32.2 0.2 1 349 36 36 LYS CE C 42.2 0.2 1 350 36 36 LYS N N 116.6 0.2 1 351 37 37 GLN H H 8.45 0.02 1 352 37 37 GLN HA H 3.21 0.02 1 353 37 37 GLN HB2 H 1.79 0.02 2 354 37 37 GLN HB3 H 1.59 0.02 2 355 37 37 GLN HG2 H 1.08 0.02 2 356 37 37 GLN HG3 H 0.39 0.02 2 357 37 37 GLN C C 175.2 0.2 1 358 37 37 GLN CA C 58.8 0.2 1 359 37 37 GLN CB C 29.0 0.2 1 360 37 37 GLN CG C 32.2 0.2 1 361 37 37 GLN N N 123.8 0.2 1 362 38 38 TYR H H 7.25 0.02 1 363 38 38 TYR HA H 4.49 0.02 1 364 38 38 TYR HB2 H 3.48 0.02 2 365 38 38 TYR HB3 H 3.43 0.02 2 366 38 38 TYR C C 175.7 0.2 1 367 38 38 TYR CA C 59.9 0.2 1 368 38 38 TYR CB C 34.9 0.2 1 369 38 38 TYR N N 118.0 0.2 1 370 39 39 ASN H H 8.03 0.02 1 371 39 39 ASN HA H 5.20 0.02 1 372 39 39 ASN HB2 H 3.09 0.02 2 373 39 39 ASN HB3 H 2.80 0.02 2 374 39 39 ASN C C 175.0 0.2 1 375 39 39 ASN CA C 54.1 0.2 1 376 39 39 ASN CB C 41.2 0.2 1 377 39 39 ASN N N 119.9 0.2 1 378 40 40 GLN H H 9.84 0.02 1 379 40 40 GLN HA H 5.63 0.02 1 380 40 40 GLN HB2 H 2.20 0.02 2 381 40 40 GLN HB3 H 1.88 0.02 2 382 40 40 GLN HG2 H 2.64 0.02 2 383 40 40 GLN HG3 H 1.46 0.02 2 384 40 40 GLN C C 173.0 0.2 1 385 40 40 GLN CA C 54.7 0.2 1 386 40 40 GLN CB C 35.3 0.2 1 387 40 40 GLN CG C 32.4 0.2 1 388 40 40 GLN N N 116.8 0.2 1 389 41 41 VAL H H 8.19 0.02 1 390 41 41 VAL HA H 3.72 0.02 1 391 41 41 VAL HB H 0.70 0.02 1 392 41 41 VAL HG1 H 0.21 0.02 1 393 41 41 VAL HG2 H -0.91 0.02 1 394 41 41 VAL C C 173.4 0.2 1 395 41 41 VAL CA C 60.8 0.2 1 396 41 41 VAL CB C 35.5 0.2 1 397 41 41 VAL CG1 C 23.5 0.2 1 398 41 41 VAL CG2 C 20.9 0.2 1 399 41 41 VAL N N 116.9 0.2 1 400 42 42 LYS H H 7.91 0.02 1 401 42 42 LYS HA H 4.68 0.02 1 402 42 42 LYS HB2 H 0.97 0.02 2 403 42 42 LYS HB3 H 0.90 0.02 2 404 42 42 LYS HG2 H 0.48 0.02 2 405 42 42 LYS HG3 H 0.34 0.02 2 406 42 42 LYS HD2 H 1.21 0.02 2 407 42 42 LYS HD3 H 1.12 0.02 2 408 42 42 LYS HE2 H 1.91 0.02 2 409 42 42 LYS HE3 H 1.89 0.02 2 410 42 42 LYS C C 174.1 0.2 1 411 42 42 LYS CA C 54.6 0.2 1 412 42 42 LYS CB C 35.7 0.2 1 413 42 42 LYS CG C 22.1 0.2 1 414 42 42 LYS CD C 30.3 0.2 1 415 42 42 LYS CE C 41.7 0.2 1 416 42 42 LYS N N 130.2 0.2 1 417 43 43 TRP H H 9.52 0.02 1 418 43 43 TRP HA H 5.16 0.02 1 419 43 43 TRP HB2 H 2.74 0.02 2 420 43 43 TRP HB3 H 2.63 0.02 2 421 43 43 TRP C C 175.7 0.2 1 422 43 43 TRP CA C 57.6 0.2 1 423 43 43 TRP CB C 32.4 0.2 1 424 43 43 TRP N N 126.7 0.2 1 425 44 44 THR H H 9.15 0.02 1 426 44 44 THR HA H 4.40 0.02 1 427 44 44 THR HB H 4.00 0.02 1 428 44 44 THR HG2 H 1.20 0.02 1 429 44 44 THR C C 175.2 0.2 1 430 44 44 THR CA C 61.3 0.2 1 431 44 44 THR CB C 69.9 0.2 1 432 44 44 THR CG2 C 22.8 0.2 1 433 44 44 THR N N 115.9 0.2 1 434 45 45 LEU H H 7.61 0.02 1 435 45 45 LEU HA H 4.14 0.02 1 436 45 45 LEU HB2 H 1.39 0.02 2 437 45 45 LEU HB3 H 0.87 0.02 2 438 45 45 LEU HG H 1.31 0.02 1 439 45 45 LEU HD1 H 0.64 0.02 1 440 45 45 LEU HD2 H 0.49 0.02 1 441 45 45 LEU C C 176.3 0.2 1 442 45 45 LEU CA C 52.3 0.2 1 443 45 45 LEU CB C 41.7 0.2 1 444 45 45 LEU CG C 27.2 0.2 1 445 45 45 LEU CD1 C 26.6 0.2 1 446 45 45 LEU CD2 C 22.4 0.2 1 447 45 45 LEU N N 123.9 0.2 1 448 46 46 PRO HA H 4.24 0.02 1 449 46 46 PRO HB2 H 2.01 0.02 2 450 46 46 PRO HB3 H 2.00 0.02 2 451 46 46 PRO HG2 H 1.94 0.02 2 452 46 46 PRO HG3 H 1.75 0.02 2 453 46 46 PRO HD2 H 3.32 0.02 2 454 46 46 PRO HD3 H 2.41 0.02 2 455 46 46 PRO CA C 64.3 0.2 1 456 46 46 PRO CB C 28.2 0.2 1 457 46 46 PRO CG C 31.6 0.2 1 458 46 46 PRO CD C 49.2 0.2 1 459 47 47 GLU H H 6.53 0.02 1 460 47 47 GLU HA H 4.34 0.02 1 461 47 47 GLU HB2 H 1.77 0.02 2 462 47 47 GLU HB3 H 1.70 0.02 2 463 47 47 GLU HG2 H 2.04 0.02 2 464 47 47 GLU HG3 H 1.92 0.02 2 465 47 47 GLU C C 173.0 0.2 1 466 47 47 GLU CA C 54.1 0.2 1 467 47 47 GLU CB C 32.9 0.2 1 468 47 47 GLU CG C 35.5 0.2 1 469 47 47 GLU N N 113.9 0.2 1 470 48 48 SER H H 8.18 0.02 1 471 48 48 SER HA H 4.86 0.02 1 472 48 48 SER HB2 H 3.51 0.02 2 473 48 48 SER HB3 H 3.50 0.02 2 474 48 48 SER C C 174.7 0.2 1 475 48 48 SER CA C 57.2 0.2 1 476 48 48 SER CB C 64.1 0.2 1 477 48 48 SER N N 115.8 0.2 1 478 49 49 ILE H H 8.18 0.02 1 479 49 49 ILE HA H 4.14 0.02 1 480 49 49 ILE HB H 1.23 0.02 1 481 49 49 ILE HG12 H 0.95 0.02 2 482 49 49 ILE HG13 H 0.75 0.02 2 483 49 49 ILE HG2 H 0.64 0.02 1 484 49 49 ILE HD1 H 0.13 0.02 1 485 49 49 ILE C C 173.3 0.2 1 486 49 49 ILE CA C 60.0 0.2 1 487 49 49 ILE CB C 40.6 0.2 1 488 49 49 ILE CG1 C 26.7 0.2 1 489 49 49 ILE CG2 C 17.7 0.2 1 490 49 49 ILE CD1 C 12.5 0.2 1 491 49 49 ILE N N 123.9 0.2 1 492 50 50 GLU H H 8.78 0.02 1 493 50 50 GLU HA H 3.89 0.02 1 494 50 50 GLU HB2 H 2.03 0.02 2 495 50 50 GLU HB3 H 1.84 0.02 2 496 50 50 GLU HG2 H 2.31 0.02 2 497 50 50 GLU HG3 H 2.27 0.02 2 498 50 50 GLU C C 177.2 0.2 1 499 50 50 GLU CA C 58.3 0.2 1 500 50 50 GLU CB C 29.9 0.2 1 501 50 50 GLU CG C 36.4 0.2 1 502 50 50 GLU N N 130.0 0.2 1 503 51 51 MET H H 8.92 0.02 1 504 51 51 MET HA H 3.95 0.02 1 505 51 51 MET HB2 H 1.88 0.02 2 506 51 51 MET HB3 H 1.79 0.02 2 507 51 51 MET HG2 H 2.31 0.02 2 508 51 51 MET HG3 H 2.24 0.02 2 509 51 51 MET C C 178.9 0.2 1 510 51 51 MET CA C 58.5 0.2 1 511 51 51 MET CB C 31.9 0.2 1 512 51 51 MET CG C 31.8 0.2 1 513 51 51 MET N N 126.9 0.2 1 514 52 52 SER H H 8.63 0.02 1 515 52 52 SER HA H 4.14 0.02 1 516 52 52 SER HB2 H 3.97 0.02 2 517 52 52 SER HB3 H 3.95 0.02 2 518 52 52 SER C C 175.3 0.2 1 519 52 52 SER CA C 60.1 0.2 1 520 52 52 SER CB C 62.6 0.2 1 521 52 52 SER N N 112.7 0.2 1 522 53 53 GLN H H 7.66 0.02 1 523 53 53 GLN HA H 4.36 0.02 1 524 53 53 GLN HB2 H 2.41 0.02 2 525 53 53 GLN HB3 H 2.02 0.02 2 526 53 53 GLN HG2 H 2.36 0.02 2 527 53 53 GLN HG3 H 2.32 0.02 2 528 53 53 GLN C C 175.5 0.2 1 529 53 53 GLN CA C 55.5 0.2 1 530 53 53 GLN CB C 29.9 0.2 1 531 53 53 GLN CG C 34.2 0.2 1 532 53 53 GLN N N 118.6 0.2 1 533 54 54 VAL H H 7.74 0.02 1 534 54 54 VAL HA H 4.09 0.02 1 535 54 54 VAL HB H 2.13 0.02 1 536 54 54 VAL HG1 H 0.99 0.02 1 537 54 54 VAL HG2 H 0.89 0.02 1 538 54 54 VAL C C 174.8 0.2 1 539 54 54 VAL CA C 63.5 0.2 1 540 54 54 VAL CB C 33.4 0.2 1 541 54 54 VAL CG1 C 23.7 0.2 1 542 54 54 VAL CG2 C 23.8 0.2 1 543 54 54 VAL N N 120.6 0.2 1 544 55 55 ASN H H 9.29 0.02 1 545 55 55 ASN HA H 4.85 0.02 1 546 55 55 ASN HB2 H 2.61 0.02 2 547 55 55 ASN HB3 H 2.34 0.02 2 548 55 55 ASN C C 175.3 0.2 1 549 55 55 ASN CA C 54.0 0.2 1 550 55 55 ASN CB C 40.5 0.2 1 551 55 55 ASN N N 125.3 0.2 1 552 56 56 ALA H H 7.75 0.02 1 553 56 56 ALA HA H 4.78 0.02 1 554 56 56 ALA HB H 1.17 0.02 1 555 56 56 ALA C C 174.2 0.2 1 556 56 56 ALA CA C 52.0 0.2 1 557 56 56 ALA CB C 22.6 0.2 1 558 56 56 ALA N N 119.6 0.2 1 559 57 57 VAL H H 8.95 0.02 1 560 57 57 VAL HA H 4.41 0.02 1 561 57 57 VAL HB H 1.73 0.02 1 562 57 57 VAL HG1 H 0.44 0.02 1 563 57 57 VAL HG2 H -0.01 0.02 1 564 57 57 VAL C C 174.4 0.2 1 565 57 57 VAL CA C 61.2 0.2 1 566 57 57 VAL CB C 33.7 0.2 1 567 57 57 VAL CG1 C 22.0 0.2 1 568 57 57 VAL CG2 C 21.5 0.2 1 569 57 57 VAL N N 122.3 0.2 1 570 58 58 THR H H 9.41 0.02 1 571 58 58 THR HA H 5.44 0.02 1 572 58 58 THR HB H 3.60 0.02 1 573 58 58 THR HG2 H 0.95 0.02 1 574 58 58 THR C C 174.3 0.2 1 575 58 58 THR CA C 61.0 0.2 1 576 58 58 THR CB C 70.8 0.2 1 577 58 58 THR CG2 C 22.0 0.2 1 578 58 58 THR N N 123.7 0.2 1 579 59 59 PHE H H 9.85 0.02 1 580 59 59 PHE HA H 4.74 0.02 1 581 59 59 PHE HB2 H 3.15 0.02 2 582 59 59 PHE HB3 H 2.55 0.02 2 583 59 59 PHE C C 173.7 0.2 1 584 59 59 PHE CA C 56.7 0.2 1 585 59 59 PHE CB C 40.9 0.2 1 586 59 59 PHE N N 130.1 0.2 1 587 60 60 GLN H H 8.80 0.02 1 588 60 60 GLN HA H 5.42 0.02 1 589 60 60 GLN HB2 H 2.17 0.02 2 590 60 60 GLN HB3 H 1.93 0.02 2 591 60 60 GLN HG2 H 2.45 0.02 2 592 60 60 GLN HG3 H 2.06 0.02 2 593 60 60 GLN C C 175.3 0.2 1 594 60 60 GLN CA C 55.1 0.2 1 595 60 60 GLN CB C 29.7 0.2 1 596 60 60 GLN CG C 34.3 0.2 1 597 60 60 GLN N N 124.6 0.2 1 598 61 61 VAL H H 9.04 0.02 1 599 61 61 VAL HA H 5.45 0.02 1 600 61 61 VAL HB H 2.37 0.02 1 601 61 61 VAL HG1 H 0.97 0.02 1 602 61 61 VAL HG2 H 0.86 0.02 1 603 61 61 VAL C C 173.8 0.2 1 604 61 61 VAL CA C 58.8 0.2 1 605 61 61 VAL CB C 35.2 0.2 1 606 61 61 VAL CG1 C 18.7 0.2 1 607 61 61 VAL CG2 C 20.2 0.2 1 608 61 61 VAL N N 120.8 0.2 1 609 62 62 ALA H H 8.86 0.02 1 610 62 62 ALA HA H 4.64 0.02 1 611 62 62 ALA HB H 1.17 0.02 1 612 62 62 ALA C C 175.3 0.2 1 613 62 62 ALA CA C 50.6 0.2 1 614 62 62 ALA CB C 22.9 0.2 1 615 62 62 ALA N N 120.4 0.2 1 616 63 63 ASP H H 8.78 0.02 1 617 63 63 ASP HA H 4.17 0.02 1 618 63 63 ASP HB2 H 2.80 0.02 2 619 63 63 ASP HB3 H 2.58 0.02 2 620 63 63 ASP C C 175.3 0.2 1 621 63 63 ASP CA C 54.8 0.2 1 622 63 63 ASP CB C 39.8 0.2 1 623 63 63 ASP N N 117.6 0.2 1 624 64 64 GLN H H 9.04 0.02 1 625 64 64 GLN HA H 4.13 0.02 1 626 64 64 GLN HB2 H 2.29 0.02 2 627 64 64 GLN HB3 H 1.77 0.02 2 628 64 64 GLN HG2 H 2.53 0.02 2 629 64 64 GLN HG3 H 2.41 0.02 2 630 64 64 GLN C C 177.9 0.2 1 631 64 64 GLN CA C 58.4 0.2 1 632 64 64 GLN CB C 27.6 0.2 1 633 64 64 GLN CG C 33.5 0.2 1 634 64 64 GLN N N 119.2 0.2 1 635 65 65 LYS H H 8.91 0.02 1 636 65 65 LYS HA H 4.74 0.02 1 637 65 65 LYS HB2 H 2.44 0.02 2 638 65 65 LYS HB3 H 2.09 0.02 2 639 65 65 LYS HG2 H 1.63 0.02 2 640 65 65 LYS HG3 H 1.62 0.02 2 641 65 65 LYS HD2 H 1.97 0.02 2 642 65 65 LYS HD3 H 1.96 0.02 2 643 65 65 LYS HE2 H 2.91 0.02 2 644 65 65 LYS HE3 H 2.89 0.02 2 645 65 65 LYS C C 174.7 0.2 1 646 65 65 LYS CA C 55.5 0.2 1 647 65 65 LYS CB C 33.6 0.2 1 648 65 65 LYS CG C 28.4 0.2 1 649 65 65 LYS CD C 32.1 0.2 1 650 65 65 LYS CE C 42.6 0.2 1 651 65 65 LYS N N 127.5 0.2 1 652 66 66 VAL H H 7.48 0.02 1 653 66 66 VAL HA H 4.86 0.02 1 654 66 66 VAL HB H 2.11 0.02 1 655 66 66 VAL HG1 H 1.11 0.02 1 656 66 66 VAL HG2 H 0.68 0.02 1 657 66 66 VAL C C 171.3 0.2 1 658 66 66 VAL CA C 57.3 0.2 1 659 66 66 VAL CB C 36.8 0.2 1 660 66 66 VAL CG1 C 21.1 0.2 1 661 66 66 VAL CG2 C 18.2 0.2 1 662 66 66 VAL N N 119.1 0.2 1 663 67 67 PRO HA H 4.38 0.02 1 664 67 67 PRO HB2 H 1.76 0.02 2 665 67 67 PRO HB3 H 1.64 0.02 2 666 67 67 PRO HG2 H 2.00 0.02 1 667 67 67 PRO HD2 H 3.90 0.02 2 668 67 67 PRO HD3 H 3.31 0.02 2 669 67 67 PRO CA C 63.1 0.2 1 670 67 67 PRO CB C 32.1 0.2 1 671 67 67 PRO CG C 31.7 0.2 1 672 67 67 PRO CD C 52.1 0.2 1 673 68 68 ILE H H 8.57 0.02 1 674 68 68 ILE HA H 4.86 0.02 1 675 68 68 ILE HB H 1.79 0.02 1 676 68 68 ILE HG12 H 0.98 0.02 2 677 68 68 ILE HG13 H 0.91 0.02 2 678 68 68 ILE HG2 H 0.78 0.02 1 679 68 68 ILE HD1 H 0.57 0.02 1 680 68 68 ILE C C 173.7 0.2 1 681 68 68 ILE CA C 59.6 0.2 1 682 68 68 ILE CB C 42.3 0.2 1 683 68 68 ILE CG1 C 28.1 0.2 1 684 68 68 ILE CG2 C 17.0 0.2 1 685 68 68 ILE CD1 C 13.9 0.2 1 686 68 68 ILE N N 115.3 0.2 1 687 69 69 SER H H 8.64 0.02 1 688 69 69 SER HA H 5.29 0.02 1 689 69 69 SER HB2 H 3.60 0.02 2 690 69 69 SER HB3 H 3.30 0.02 2 691 69 69 SER C C 173.4 0.2 1 692 69 69 SER CA C 56.3 0.2 1 693 69 69 SER CB C 63.8 0.2 1 694 69 69 SER N N 114.9 0.2 1 695 70 70 LEU H H 7.97 0.02 1 696 70 70 LEU HA H 4.74 0.02 1 697 70 70 LEU HB2 H 0.95 0.02 2 698 70 70 LEU HB3 H 0.42 0.02 2 699 70 70 LEU HG H 1.10 0.02 1 700 70 70 LEU HD1 H 0.18 0.02 1 701 70 70 LEU HD2 H 0.00 0.02 1 702 70 70 LEU C C 175.0 0.2 1 703 70 70 LEU CA C 52.5 0.2 1 704 70 70 LEU CB C 45.4 0.2 1 705 70 70 LEU CG C 25.5 0.2 1 706 70 70 LEU CD1 C 25.5 0.2 1 707 70 70 LEU CD2 C 22.7 0.2 1 708 70 70 LEU N N 123.8 0.2 1 709 71 71 LYS H H 8.12 0.02 1 710 71 71 LYS HA H 4.78 0.02 1 711 71 71 LYS HB2 H 1.19 0.02 2 712 71 71 LYS HB3 H 1.06 0.02 2 713 71 71 LYS HG2 H 0.89 0.02 2 714 71 71 LYS HG3 H 0.86 0.02 2 715 71 71 LYS HD2 H 1.56 0.02 2 716 71 71 LYS HD3 H 1.17 0.02 2 717 71 71 LYS HE2 H 2.84 0.02 2 718 71 71 LYS HE3 H 2.62 0.02 2 719 71 71 LYS C C 176.0 0.2 1 720 71 71 LYS CA C 55.3 0.2 1 721 71 71 LYS CB C 39.2 0.2 1 722 71 71 LYS CG C 26.1 0.2 1 723 71 71 LYS CD C 30.3 0.2 1 724 71 71 LYS CE C 42.6 0.2 1 725 71 71 LYS N N 116.7 0.2 1 726 72 72 VAL H H 8.25 0.02 1 727 72 72 VAL HA H 4.59 0.02 1 728 72 72 VAL HB H 2.06 0.02 1 729 72 72 VAL HG1 H 1.09 0.02 1 730 72 72 VAL HG2 H 1.03 0.02 1 731 72 72 VAL C C 174.5 0.2 1 732 72 72 VAL CA C 62.5 0.2 1 733 72 72 VAL CB C 34.1 0.2 1 734 72 72 VAL CG1 C 22.8 0.2 1 735 72 72 VAL CG2 C 22.1 0.2 1 736 72 72 VAL N N 122.3 0.2 1 737 73 73 TYR H H 8.76 0.02 1 738 73 73 TYR HA H 4.19 0.02 1 739 73 73 TYR HB2 H 3.19 0.02 2 740 73 73 TYR HB3 H 3.03 0.02 2 741 73 73 TYR C C 173.2 0.2 1 742 73 73 TYR CA C 59.2 0.2 1 743 73 73 TYR CB C 40.1 0.2 1 744 73 73 TYR N N 127.1 0.2 1 745 74 74 ASN H H 9.06 0.02 1 746 74 74 ASN HA H 5.63 0.02 1 747 74 74 ASN HB2 H 2.62 0.02 2 748 74 74 ASN HB3 H 2.06 0.02 2 749 74 74 ASN C C 176.9 0.2 1 750 74 74 ASN CA C 52.3 0.2 1 751 74 74 ASN CB C 37.3 0.2 1 752 74 74 ASN N N 119.3 0.2 1 753 75 75 GLY H H 9.12 0.02 1 754 75 75 GLY HA2 H 4.25 0.02 2 755 75 75 GLY HA3 H 3.80 0.02 2 756 75 75 GLY C C 175.2 0.2 1 757 75 75 GLY CA C 46.2 0.2 1 758 75 75 GLY N N 110.5 0.2 1 759 76 76 GLY H H 8.37 0.02 1 760 76 76 GLY HA2 H 4.55 0.02 2 761 76 76 GLY HA3 H 3.77 0.02 2 762 76 76 GLY C C 173.9 0.2 1 763 76 76 GLY CA C 43.5 0.2 1 764 76 76 GLY N N 109.4 0.2 1 765 77 77 ASP H H 8.53 0.02 1 766 77 77 ASP HA H 4.43 0.02 1 767 77 77 ASP HB2 H 2.63 0.02 2 768 77 77 ASP HB3 H 2.49 0.02 2 769 77 77 ASP C C 176.1 0.2 1 770 77 77 ASP CA C 56.1 0.2 1 771 77 77 ASP CB C 41.2 0.2 1 772 77 77 ASP N N 118.9 0.2 1 773 78 78 ASP H H 8.05 0.02 1 774 78 78 ASP HA H 5.06 0.02 1 775 78 78 ASP HB2 H 2.51 0.02 2 776 78 78 ASP HB3 H 2.43 0.02 2 777 78 78 ASP C C 176.0 0.2 1 778 78 78 ASP CA C 51.4 0.2 1 779 78 78 ASP CB C 43.2 0.2 1 780 78 78 ASP N N 117.4 0.2 1 781 79 79 ALA H H 8.47 0.02 1 782 79 79 ALA HA H 4.42 0.02 1 783 79 79 ALA HB H 0.58 0.02 1 784 79 79 ALA C C 178.1 0.2 1 785 79 79 ALA CA C 51.0 0.2 1 786 79 79 ALA CB C 19.8 0.2 1 787 79 79 ALA N N 127.9 0.2 1 788 80 80 THR H H 9.10 0.02 1 789 80 80 THR HA H 4.18 0.02 1 790 80 80 THR HB H 4.58 0.02 1 791 80 80 THR HG2 H 1.35 0.02 1 792 80 80 THR C C 176.7 0.2 1 793 80 80 THR CA C 61.2 0.2 1 794 80 80 THR CB C 70.2 0.2 1 795 80 80 THR CG2 C 22.3 0.2 1 796 80 80 THR N N 114.6 0.2 1 797 81 81 ALA H H 8.86 0.02 1 798 81 81 ALA HA H 3.96 0.02 1 799 81 81 ALA HB H 1.42 0.02 1 800 81 81 ALA C C 180.3 0.2 1 801 81 81 ALA CA C 55.4 0.2 1 802 81 81 ALA CB C 17.9 0.2 1 803 81 81 ALA N N 126.2 0.2 1 804 82 82 ALA H H 7.96 0.02 1 805 82 82 ALA HA H 4.09 0.02 1 806 82 82 ALA HB H 1.24 0.02 1 807 82 82 ALA C C 178.1 0.2 1 808 82 82 ALA CA C 54.1 0.2 1 809 82 82 ALA CB C 18.1 0.2 1 810 82 82 ALA N N 117.9 0.2 1 811 83 83 ASN H H 7.18 0.02 1 812 83 83 ASN HA H 4.88 0.02 1 813 83 83 ASN HB2 H 2.69 0.02 2 814 83 83 ASN HB3 H 2.63 0.02 2 815 83 83 ASN C C 172.6 0.2 1 816 83 83 ASN CA C 52.1 0.2 1 817 83 83 ASN CB C 39.6 0.2 1 818 83 83 ASN N N 118.2 0.2 1 819 84 84 THR H H 7.11 0.02 1 820 84 84 THR HA H 5.07 0.02 1 821 84 84 THR HB H 3.57 0.02 1 822 84 84 THR HG2 H 0.35 0.02 1 823 84 84 THR C C 173.3 0.2 1 824 84 84 THR CA C 61.3 0.2 1 825 84 84 THR CB C 71.3 0.2 1 826 84 84 THR CG2 C 19.4 0.2 1 827 84 84 THR N N 115.0 0.2 1 828 85 85 GLN H H 8.19 0.02 1 829 85 85 GLN HA H 4.48 0.02 1 830 85 85 GLN HB2 H 2.32 0.02 2 831 85 85 GLN HB3 H 2.21 0.02 2 832 85 85 GLN HG2 H 1.49 0.02 2 833 85 85 GLN HG3 H 1.43 0.02 2 834 85 85 GLN C C 174.4 0.2 1 835 85 85 GLN CA C 54.2 0.2 1 836 85 85 GLN CB C 34.1 0.2 1 837 85 85 GLN CG C 33.5 0.2 1 838 85 85 GLN N N 123.9 0.2 1 839 86 86 TYR H H 8.57 0.02 1 840 86 86 TYR HA H 4.92 0.02 1 841 86 86 TYR HB2 H 2.89 0.02 2 842 86 86 TYR HB3 H 2.55 0.02 2 843 86 86 TYR C C 176.9 0.2 1 844 86 86 TYR CA C 56.9 0.2 1 845 86 86 TYR CB C 41.6 0.2 1 846 86 86 TYR N N 120.8 0.2 1 847 87 87 GLY H H 8.09 0.02 1 848 87 87 GLY HA2 H 3.60 0.02 2 849 87 87 GLY HA3 H 3.47 0.02 2 850 87 87 GLY C C 175.1 0.2 1 851 87 87 GLY CA C 47.7 0.2 1 852 87 87 GLY N N 109.3 0.2 1 853 88 88 LEU H H 8.87 0.02 1 854 88 88 LEU HA H 4.27 0.02 1 855 88 88 LEU HB2 H 1.18 0.02 2 856 88 88 LEU HB3 H 0.55 0.02 2 857 88 88 LEU HG H 1.13 0.02 1 858 88 88 LEU HD1 H 0.72 0.02 1 859 88 88 LEU HD2 H 0.38 0.02 1 860 88 88 LEU C C 177.1 0.2 1 861 88 88 LEU CA C 54.8 0.2 1 862 88 88 LEU CB C 40.0 0.2 1 863 88 88 LEU CG C 27.6 0.2 1 864 88 88 LEU CD1 C 22.4 0.2 1 865 88 88 LEU CD2 C 25.6 0.2 1 866 88 88 LEU N N 123.2 0.2 1 867 89 89 SER H H 8.50 0.02 1 868 89 89 SER HA H 4.66 0.02 1 869 89 89 SER HB2 H 3.59 0.02 2 870 89 89 SER HB3 H 3.54 0.02 2 871 89 89 SER C C 174.9 0.2 1 872 89 89 SER CA C 59.1 0.2 1 873 89 89 SER CB C 65.8 0.2 1 874 89 89 SER N N 118.2 0.2 1 875 90 90 GLY H H 8.74 0.02 1 876 90 90 GLY HA2 H 4.18 0.02 2 877 90 90 GLY HA3 H 3.70 0.02 2 878 90 90 GLY C C 174.1 0.2 1 879 90 90 GLY CA C 45.9 0.2 1 880 90 90 GLY N N 107.8 0.2 1 881 91 91 GLN H H 8.05 0.02 1 882 91 91 GLN HA H 4.74 0.02 1 883 91 91 GLN HB2 H 2.01 0.02 2 884 91 91 GLN HB3 H 0.92 0.02 2 885 91 91 GLN HG2 H 2.27 0.02 2 886 91 91 GLN HG3 H 2.22 0.02 2 887 91 91 GLN C C 174.5 0.2 1 888 91 91 GLN CA C 53.2 0.2 1 889 91 91 GLN CB C 31.2 0.2 1 890 91 91 GLN CG C 33.4 0.2 1 891 91 91 GLN N N 118.1 0.2 1 892 92 92 THR H H 8.26 0.02 1 893 92 92 THR HA H 4.34 0.02 1 894 92 92 THR HB H 4.53 0.02 1 895 92 92 THR HG2 H 1.21 0.02 1 896 92 92 THR C C 173.7 0.2 1 897 92 92 THR CA C 62.0 0.2 1 898 92 92 THR CB C 69.3 0.2 1 899 92 92 THR CG2 C 22.6 0.2 1 900 92 92 THR N N 108.7 0.2 1 901 93 93 GLU H H 6.91 0.02 1 902 93 93 GLU HA H 5.38 0.02 1 903 93 93 GLU HB2 H 1.68 0.02 2 904 93 93 GLU HB3 H 1.65 0.02 2 905 93 93 GLU HG2 H 2.07 0.02 2 906 93 93 GLU HG3 H 1.94 0.02 2 907 93 93 GLU C C 174.7 0.2 1 908 93 93 GLU CA C 54.4 0.2 1 909 93 93 GLU CB C 33.0 0.2 1 910 93 93 GLU CG C 36.6 0.2 1 911 93 93 GLU N N 118.7 0.2 1 912 94 94 TYR H H 8.50 0.02 1 913 94 94 TYR HA H 4.79 0.02 1 914 94 94 TYR HB2 H 2.98 0.02 2 915 94 94 TYR HB3 H 2.36 0.02 2 916 94 94 TYR C C 175.2 0.2 1 917 94 94 TYR CA C 56.7 0.2 1 918 94 94 TYR CB C 43.2 0.2 1 919 94 94 TYR N N 120.3 0.2 1 920 95 95 THR H H 9.04 0.02 1 921 95 95 THR HA H 5.39 0.02 1 922 95 95 THR HB H 3.76 0.02 1 923 95 95 THR HG2 H 1.00 0.02 1 924 95 95 THR C C 173.7 0.2 1 925 95 95 THR CA C 62.4 0.2 1 926 95 95 THR CB C 71.1 0.2 1 927 95 95 THR CG2 C 22.7 0.2 1 928 95 95 THR N N 121.6 0.2 1 929 96 96 ILE H H 9.36 0.02 1 930 96 96 ILE HA H 4.35 0.02 1 931 96 96 ILE HB H 1.60 0.02 1 932 96 96 ILE HG12 H 1.41 0.02 2 933 96 96 ILE HG13 H 0.94 0.02 2 934 96 96 ILE HG2 H 0.72 0.02 1 935 96 96 ILE HD1 H 0.58 0.02 1 936 96 96 ILE C C 174.0 0.2 1 937 96 96 ILE CA C 59.1 0.2 1 938 96 96 ILE CB C 42.4 0.2 1 939 96 96 ILE CG1 C 28.1 0.2 1 940 96 96 ILE CG2 C 16.0 0.2 1 941 96 96 ILE CD1 C 13.5 0.2 1 942 96 96 ILE N N 127.3 0.2 1 943 97 97 ASN H H 9.20 0.02 1 944 97 97 ASN HA H 5.36 0.02 1 945 97 97 ASN HB2 H 2.90 0.02 2 946 97 97 ASN HB3 H 2.66 0.02 2 947 97 97 ASN C C 172.2 0.2 1 948 97 97 ASN CA C 51.1 0.2 1 949 97 97 ASN CB C 39.4 0.2 1 950 97 97 ASN N N 128.4 0.2 1 951 98 98 PRO HA H 4.74 0.02 1 952 98 98 PRO HB2 H 2.03 0.02 2 953 98 98 PRO HB3 H 1.67 0.02 2 954 98 98 PRO HG2 H 1.90 0.02 2 955 98 98 PRO HG3 H 1.62 0.02 2 956 98 98 PRO HD2 H 3.88 0.02 2 957 98 98 PRO HD3 H 3.68 0.02 2 958 98 98 PRO CA C 63.0 0.2 1 959 98 98 PRO CB C 33.0 0.2 1 960 98 98 PRO CG C 26.9 0.2 1 961 98 98 PRO CD C 50.6 0.2 1 962 99 99 SER H H 9.65 0.02 1 963 99 99 SER HA H 4.64 0.02 1 964 99 99 SER HB2 H 3.69 0.02 2 965 99 99 SER HB3 H 3.66 0.02 2 966 99 99 SER C C 173.5 0.2 1 967 99 99 SER CA C 57.5 0.2 1 968 99 99 SER CB C 65.9 0.2 1 969 99 99 SER N N 115.6 0.2 1 970 100 100 GLY H H 8.53 0.02 1 971 100 100 GLY HA2 H 4.50 0.02 2 972 100 100 GLY HA3 H 3.65 0.02 2 973 100 100 GLY C C 171.7 0.2 1 974 100 100 GLY CA C 44.0 0.2 1 975 100 100 GLY N N 110.7 0.2 1 976 101 101 ASP H H 7.81 0.02 1 977 101 101 ASP HA H 4.81 0.02 1 978 101 101 ASP HB2 H 2.66 0.02 2 979 101 101 ASP HB3 H 2.60 0.02 2 980 101 101 ASP C C 176.1 0.2 1 981 101 101 ASP CA C 52.8 0.2 1 982 101 101 ASP CB C 43.1 0.2 1 983 101 101 ASP N N 119.8 0.2 1 984 102 102 GLY H H 8.40 0.02 1 985 102 102 GLY HA2 H 4.13 0.02 2 986 102 102 GLY HA3 H 3.69 0.02 2 987 102 102 GLY C C 173.1 0.2 1 988 102 102 GLY CA C 45.7 0.2 1 989 102 102 GLY N N 105.9 0.2 1 990 103 103 ALA H H 8.17 0.02 1 991 103 103 ALA HA H 4.70 0.02 1 992 103 103 ALA HB H 1.04 0.02 1 993 103 103 ALA C C 176.6 0.2 1 994 103 103 ALA CA C 50.7 0.2 1 995 103 103 ALA CB C 21.2 0.2 1 996 103 103 ALA N N 124.2 0.2 1 997 104 104 ILE H H 9.20 0.02 1 998 104 104 ILE HA H 4.79 0.02 1 999 104 104 ILE HB H 1.76 0.02 1 1000 104 104 ILE HG12 H 1.76 0.02 1 1001 104 104 ILE HG2 H 1.25 0.02 1 1002 104 104 ILE HD1 H 0.99 0.02 1 1003 104 104 ILE C C 175.2 0.2 1 1004 104 104 ILE CA C 61.6 0.2 1 1005 104 104 ILE CB C 39.2 0.2 1 1006 104 104 ILE CG1 C 28.2 0.2 1 1007 104 104 ILE CG2 C 17.3 0.2 1 1008 104 104 ILE CD1 C 16.0 0.2 1 1009 104 104 ILE N N 123.5 0.2 1 1010 105 105 ASP H H 9.47 0.02 1 1011 105 105 ASP HA H 4.63 0.02 1 1012 105 105 ASP HB2 H 2.57 0.02 2 1013 105 105 ASP HB3 H 2.47 0.02 2 1014 105 105 ASP C C 176.6 0.2 1 1015 105 105 ASP CA C 52.6 0.2 1 1016 105 105 ASP CB C 41.2 0.2 1 1017 105 105 ASP N N 123.2 0.2 1 1018 106 106 ALA H H 7.74 0.02 1 1019 106 106 ALA HA H 5.18 0.02 1 1020 106 106 ALA HB H 0.94 0.02 1 1021 106 106 ALA C C 175.3 0.2 1 1022 106 106 ALA CA C 51.8 0.2 1 1023 106 106 ALA CB C 23.3 0.2 1 1024 106 106 ALA N N 122.7 0.2 1 1025 107 107 VAL H H 8.96 0.02 1 1026 107 107 VAL HA H 5.67 0.02 1 1027 107 107 VAL HB H 2.92 0.02 1 1028 107 107 VAL HG1 H 1.16 0.02 1 1029 107 107 VAL HG2 H 0.90 0.02 1 1030 107 107 VAL C C 174.8 0.2 1 1031 107 107 VAL CA C 59.1 0.2 1 1032 107 107 VAL CB C 37.1 0.2 1 1033 107 107 VAL CG1 C 22.6 0.2 1 1034 107 107 VAL CG2 C 17.4 0.2 1 1035 107 107 VAL N N 110.1 0.2 1 1036 108 108 GLY H H 9.59 0.02 1 1037 108 108 GLY HA2 H 5.50 0.02 2 1038 108 108 GLY HA3 H 4.34 0.02 2 1039 108 108 GLY C C 170.9 0.2 1 1040 108 108 GLY CA C 46.5 0.2 1 1041 108 108 GLY N N 107.9 0.2 1 1042 109 109 ILE H H 7.85 0.02 1 1043 109 109 ILE HA H 5.15 0.02 1 1044 109 109 ILE HB H 1.66 0.02 1 1045 109 109 ILE HG12 H 1.94 0.02 2 1046 109 109 ILE HG13 H 1.19 0.02 2 1047 109 109 ILE HG2 H 1.00 0.02 1 1048 109 109 ILE HD1 H 0.94 0.02 1 1049 109 109 ILE C C 172.8 0.2 1 1050 109 109 ILE CA C 60.4 0.2 1 1051 109 109 ILE CB C 42.6 0.2 1 1052 109 109 ILE CG1 C 28.3 0.2 1 1053 109 109 ILE CG2 C 17.7 0.2 1 1054 109 109 ILE CD1 C 14.2 0.2 1 1055 109 109 ILE N N 117.7 0.2 1 1056 110 110 MET H H 8.78 0.02 1 1057 110 110 MET HA H 5.32 0.02 1 1058 110 110 MET HB2 H 1.73 0.02 2 1059 110 110 MET HB3 H 1.71 0.02 2 1060 110 110 MET HG2 H 2.47 0.02 2 1061 110 110 MET HG3 H 2.31 0.02 2 1062 110 110 MET C C 173.5 0.2 1 1063 110 110 MET CA C 53.6 0.2 1 1064 110 110 MET CB C 39.9 0.2 1 1065 110 110 MET CG C 31.5 0.2 1 1066 110 110 MET N N 127.9 0.2 1 1067 111 111 ILE H H 7.43 0.02 1 1068 111 111 ILE HA H 4.82 0.02 1 1069 111 111 ILE HB H 1.35 0.02 1 1070 111 111 ILE HG12 H 0.67 0.02 2 1071 111 111 ILE HG13 H 0.64 0.02 2 1072 111 111 ILE HG2 H 0.53 0.02 1 1073 111 111 ILE HD1 H 0.14 0.02 1 1074 111 111 ILE C C 176.5 0.2 1 1075 111 111 ILE CA C 59.0 0.2 1 1076 111 111 ILE CB C 41.8 0.2 1 1077 111 111 ILE CG1 C 26.6 0.2 1 1078 111 111 ILE CG2 C 17.0 0.2 1 1079 111 111 ILE CD1 C 18.0 0.2 1 1080 111 111 ILE N N 115.4 0.2 1 1081 112 112 THR H H 9.03 0.02 1 1082 112 112 THR HA H 4.13 0.02 1 1083 112 112 THR HB H 4.54 0.02 1 1084 112 112 THR HG2 H 1.19 0.02 1 1085 112 112 THR C C 174.1 0.2 1 1086 112 112 THR CA C 61.1 0.2 1 1087 112 112 THR CB C 68.5 0.2 1 1088 112 112 THR CG2 C 22.2 0.2 1 1089 112 112 THR N N 112.2 0.2 1 1090 113 113 GLU H H 6.52 0.02 1 1091 113 113 GLU HA H 3.87 0.02 1 1092 113 113 GLU HB2 H 1.86 0.02 2 1093 113 113 GLU HB3 H 1.46 0.02 2 1094 113 113 GLU HG2 H 2.19 0.02 2 1095 113 113 GLU HG3 H 2.09 0.02 2 1096 113 113 GLU C C 174.7 0.2 1 1097 113 113 GLU CA C 55.9 0.2 1 1098 113 113 GLU CB C 30.0 0.2 1 1099 113 113 GLU CG C 36.1 0.2 1 1100 113 113 GLU N N 124.0 0.2 1 1101 114 114 ASP H H 8.14 0.02 1 1102 114 114 ASP HA H 3.93 0.02 1 1103 114 114 ASP HB2 H 2.48 0.02 2 1104 114 114 ASP HB3 H 2.46 0.02 2 1105 114 114 ASP C C 176.7 0.2 1 1106 114 114 ASP CA C 56.3 0.2 1 1107 114 114 ASP CB C 41.1 0.2 1 1108 114 114 ASP N N 121.2 0.2 1 1109 115 115 LYS H H 8.43 0.02 1 1110 115 115 LYS HA H 4.44 0.02 1 1111 115 115 LYS HB2 H 1.72 0.02 2 1112 115 115 LYS HB3 H 1.53 0.02 2 1113 115 115 LYS HG2 H 1.35 0.02 2 1114 115 115 LYS HG3 H 1.22 0.02 2 1115 115 115 LYS HD2 H 1.69 0.02 2 1116 115 115 LYS HD3 H 1.61 0.02 2 1117 115 115 LYS HE2 H 2.93 0.02 2 1118 115 115 LYS HE3 H 2.94 0.02 2 1119 115 115 LYS C C 172.5 0.2 1 1120 115 115 LYS CA C 53.4 0.2 1 1121 115 115 LYS CB C 32.4 0.2 1 1122 115 115 LYS CG C 24.6 0.2 1 1123 115 115 LYS CD C 29.3 0.2 1 1124 115 115 LYS CE C 42.1 0.2 1 1125 115 115 LYS N N 120.8 0.2 1 1126 116 116 PRO HA H 4.24 0.02 1 1127 116 116 PRO HB2 H 1.81 0.02 2 1128 116 116 PRO HB3 H 1.64 0.02 2 1129 116 116 PRO HG2 H 1.61 0.02 2 1130 116 116 PRO HG3 H 1.32 0.02 2 1131 116 116 PRO HD2 H 3.40 0.02 2 1132 116 116 PRO HD3 H 3.28 0.02 2 1133 116 116 PRO CA C 62.9 0.2 1 1134 116 116 PRO CB C 32.0 0.2 1 1135 116 116 PRO CG C 27.3 0.2 1 1136 116 116 PRO CD C 49.5 0.2 1 1137 117 117 GLU H H 8.70 0.02 1 1138 117 117 GLU HA H 4.36 0.02 1 1139 117 117 GLU HB2 H 1.91 0.02 2 1140 117 117 GLU HB3 H 1.83 0.02 2 1141 117 117 GLU HG2 H 2.19 0.02 2 1142 117 117 GLU HG3 H 2.08 0.02 2 1143 117 117 GLU C C 174.8 0.2 1 1144 117 117 GLU CA C 55.9 0.2 1 1145 117 117 GLU CB C 32.5 0.2 1 1146 117 117 GLU CG C 36.2 0.2 1 1147 117 117 GLU N N 124.0 0.2 1 1148 118 118 ASN H H 9.13 0.02 1 1149 118 118 ASN HA H 4.22 0.02 1 1150 118 118 ASN HB2 H 2.93 0.02 2 1151 118 118 ASN HB3 H 2.80 0.02 2 1152 118 118 ASN C C 174.2 0.2 1 1153 118 118 ASN CA C 54.2 0.2 1 1154 118 118 ASN CB C 37.6 0.2 1 1155 118 118 ASN N N 123.6 0.2 1 1156 119 119 ALA H H 8.40 0.02 1 1157 119 119 ALA HA H 4.33 0.02 1 1158 119 119 ALA HB H 1.45 0.02 1 1159 119 119 ALA C C 174.9 0.2 1 1160 119 119 ALA CA C 52.0 0.2 1 1161 119 119 ALA CB C 18.9 0.2 1 1162 119 119 ALA N N 122.0 0.2 1 1163 120 120 THR H H 7.08 0.02 1 1164 120 120 THR HA H 5.45 0.02 1 1165 120 120 THR HB H 4.50 0.02 1 1166 120 120 THR HG2 H 1.10 0.02 1 1167 120 120 THR C C 172.9 0.2 1 1168 120 120 THR CA C 59.0 0.2 1 1169 120 120 THR CB C 72.1 0.2 1 1170 120 120 THR CG2 C 21.1 0.2 1 1171 120 120 THR N N 113.2 0.2 1 1172 121 121 VAL H H 8.15 0.02 1 1173 121 121 VAL HA H 4.60 0.02 1 1174 121 121 VAL HB H 2.73 0.02 1 1175 121 121 VAL HG1 H 1.17 0.02 1 1176 121 121 VAL HG2 H 1.04 0.02 1 1177 121 121 VAL C C 171.2 0.2 1 1178 121 121 VAL CA C 61.5 0.2 1 1179 121 121 VAL CB C 32.5 0.2 1 1180 121 121 VAL CG1 C 22.0 0.2 1 1181 121 121 VAL CG2 C 19.5 0.2 1 1182 121 121 VAL N N 116.5 0.2 1 1183 122 122 SER H H 8.49 0.02 1 1184 122 122 SER HA H 6.17 0.02 1 1185 122 122 SER HB2 H 3.68 0.02 2 1186 122 122 SER HB3 H 3.51 0.02 2 1187 122 122 SER C C 173.6 0.2 1 1188 122 122 SER CA C 56.3 0.2 1 1189 122 122 SER CB C 65.0 0.2 1 1190 122 122 SER N N 120.9 0.2 1 1191 123 123 LEU H H 9.64 0.02 1 1192 123 123 LEU HA H 4.82 0.02 1 1193 123 123 LEU HB2 H 1.87 0.02 2 1194 123 123 LEU HB3 H 1.15 0.02 2 1195 123 123 LEU HG H 1.14 0.02 1 1196 123 123 LEU HD1 H 0.88 0.02 1 1197 123 123 LEU HD2 H -0.25 0.02 1 1198 123 123 LEU C C 175.0 0.2 1 1199 123 123 LEU CA C 54.3 0.2 1 1200 123 123 LEU CB C 44.2 0.2 1 1201 123 123 LEU CG C 27.5 0.2 1 1202 123 123 LEU CD1 C 23.2 0.2 1 1203 123 123 LEU CD2 C 24.5 0.2 1 1204 123 123 LEU N N 126.1 0.2 1 1205 124 124 VAL H H 9.09 0.02 1 1206 124 124 VAL HA H 4.04 0.02 1 1207 124 124 VAL HB H 1.67 0.02 1 1208 124 124 VAL HG1 H 0.95 0.02 1 1209 124 124 VAL HG2 H 0.76 0.02 1 1210 124 124 VAL C C 175.8 0.2 1 1211 124 124 VAL CA C 64.9 0.2 1 1212 124 124 VAL CB C 33.6 0.2 1 1213 124 124 VAL CG1 C 21.3 0.2 1 1214 124 124 VAL CG2 C 21.5 0.2 1 1215 124 124 VAL N N 128.1 0.2 1 1216 125 125 SER H H 7.74 0.02 1 1217 125 125 SER HA H 4.69 0.02 1 1218 125 125 SER HB2 H 3.93 0.02 2 1219 125 125 SER HB3 H 3.57 0.02 2 1220 125 125 SER C C 171.9 0.2 1 1221 125 125 SER CA C 57.6 0.2 1 1222 125 125 SER CB C 65.5 0.2 1 1223 125 125 SER N N 109.1 0.2 1 1224 126 126 VAL H H 8.87 0.02 1 1225 126 126 VAL HA H 4.61 0.02 1 1226 126 126 VAL HB H 1.65 0.02 1 1227 126 126 VAL HG1 H 0.49 0.02 1 1228 126 126 VAL HG2 H 0.29 0.02 1 1229 126 126 VAL C C 173.7 0.2 1 1230 126 126 VAL CA C 61.4 0.2 1 1231 126 126 VAL CB C 34.9 0.2 1 1232 126 126 VAL CG1 C 22.4 0.2 1 1233 126 126 VAL CG2 C 22.2 0.2 1 1234 126 126 VAL N N 118.9 0.2 1 1235 127 127 THR H H 9.12 0.02 1 1236 127 127 THR HA H 5.05 0.02 1 1237 127 127 THR HB H 3.78 0.02 1 1238 127 127 THR HG2 H 0.97 0.02 1 1239 127 127 THR C C 173.3 0.2 1 1240 127 127 THR CA C 61.9 0.2 1 1241 127 127 THR CB C 71.0 0.2 1 1242 127 127 THR CG2 C 21.3 0.2 1 1243 127 127 THR N N 123.6 0.2 1 1244 128 128 PHE H H 9.74 0.02 1 1245 128 128 PHE HA H 4.85 0.02 1 1246 128 128 PHE HB2 H 3.05 0.02 2 1247 128 128 PHE HB3 H 2.62 0.02 2 1248 128 128 PHE C C 174.0 0.2 1 1249 128 128 PHE CA C 56.9 0.2 1 1250 128 128 PHE CB C 41.0 0.2 1 1251 128 128 PHE N N 127.9 0.2 1 1252 129 129 GLU H H 8.98 0.02 1 1253 129 129 GLU HA H 4.74 0.02 1 1254 129 129 GLU HB2 H 2.07 0.02 2 1255 129 129 GLU HB3 H 1.81 0.02 2 1256 129 129 GLU HG2 H 2.10 0.02 2 1257 129 129 GLU HG3 H 1.98 0.02 2 1258 129 129 GLU C C 175.4 0.2 1 1259 129 129 GLU CA C 55.3 0.2 1 1260 129 129 GLU CB C 30.6 0.2 1 1261 129 129 GLU CG C 35.9 0.2 1 1262 129 129 GLU N N 125.2 0.2 1 1263 130 130 LEU H H 9.12 0.02 1 1264 130 130 LEU HA H 5.19 0.02 1 1265 130 130 LEU HB2 H 1.78 0.02 2 1266 130 130 LEU HB3 H 1.66 0.02 2 1267 130 130 LEU HG H 1.66 0.02 1 1268 130 130 LEU HD1 H 0.80 0.02 1 1269 130 130 LEU HD2 H 0.78 0.02 1 1270 130 130 LEU C C 177.2 0.2 1 1271 130 130 LEU CA C 53.9 0.2 1 1272 130 130 LEU CB C 42.5 0.2 1 1273 130 130 LEU CG C 27.8 0.2 1 1274 130 130 LEU CD1 C 24.9 0.2 1 1275 130 130 LEU CD2 C 24.3 0.2 1 1276 130 130 LEU N N 128.9 0.2 1 1277 131 131 LYS H H 8.46 0.02 1 1278 131 131 LYS HA H 4.11 0.02 1 1279 131 131 LYS HB2 H 1.83 0.02 2 1280 131 131 LYS HB3 H 1.55 0.02 2 1281 131 131 LYS HG2 H 1.35 0.02 2 1282 131 131 LYS HG3 H 1.19 0.02 2 1283 131 131 LYS HD2 H 1.69 0.02 2 1284 131 131 LYS HD3 H 1.68 0.02 2 1285 131 131 LYS HE2 H 2.88 0.02 2 1286 131 131 LYS HE3 H 2.82 0.02 2 1287 131 131 LYS C C 176.7 0.2 1 1288 131 131 LYS CA C 56.8 0.2 1 1289 131 131 LYS CB C 34.0 0.2 1 1290 131 131 LYS CG C 26.3 0.2 1 1291 131 131 LYS CD C 29.8 0.2 1 1292 131 131 LYS CE C 42.6 0.2 1 1293 131 131 LYS N N 120.8 0.2 1 1294 132 132 ALA H H 8.42 0.02 1 1295 132 132 ALA HA H 4.22 0.02 1 1296 132 132 ALA HB H 1.30 0.02 1 1297 132 132 ALA C C 178.1 0.2 1 1298 132 132 ALA CA C 52.6 0.2 1 1299 132 132 ALA CB C 19.4 0.2 1 1300 132 132 ALA N N 125.1 0.2 1 1301 133 133 GLY H H 8.46 0.02 1 1302 133 133 GLY HA2 H 3.92 0.02 2 1303 133 133 GLY HA3 H 3.88 0.02 2 1304 133 133 GLY C C 174.0 0.2 1 1305 133 133 GLY CA C 45.0 0.2 1 1306 133 133 GLY N N 109.6 0.2 1 1307 134 134 ALA H H 8.17 0.02 1 1308 134 134 ALA HA H 4.26 0.02 1 1309 134 134 ALA HB H 1.37 0.02 1 1310 134 134 ALA C C 178.4 0.2 1 1311 134 134 ALA CA C 52.8 0.2 1 1312 134 134 ALA CB C 19.5 0.2 1 1313 134 134 ALA N N 124.1 0.2 1 1314 135 135 GLY H H 8.43 0.02 1 1315 135 135 GLY HA2 H 3.93 0.02 2 1316 135 135 GLY HA3 H 3.91 0.02 2 1317 135 135 GLY C C 173.9 0.2 1 1318 135 135 GLY CA C 45.1 0.2 1 1319 135 135 GLY N N 108.8 0.2 1 1320 136 136 ASP H H 8.10 0.02 1 1321 136 136 ASP HA H 4.53 0.02 1 1322 136 136 ASP HB2 H 2.63 0.02 2 1323 136 136 ASP HB3 H 2.54 0.02 2 1324 136 136 ASP C C 176.1 0.2 1 1325 136 136 ASP CA C 54.3 0.2 1 1326 136 136 ASP CB C 41.3 0.2 1 1327 136 136 ASP N N 121.1 0.2 1 1328 137 137 ALA H H 8.18 0.02 1 1329 137 137 ALA HA H 4.22 0.02 1 1330 137 137 ALA HB H 1.31 0.02 1 1331 137 137 ALA C C 177.5 0.2 1 1332 137 137 ALA CA C 52.5 0.2 1 1333 137 137 ALA CB C 19.3 0.2 1 1334 137 137 ALA N N 125.1 0.2 1 1335 138 138 LYS H H 8.29 0.02 1 1336 138 138 LYS HA H 4.25 0.02 1 1337 138 138 LYS HB2 H 1.80 0.02 2 1338 138 138 LYS HB3 H 1.70 0.02 2 1339 138 138 LYS HG2 H 1.38 0.02 2 1340 138 138 LYS HG3 H 1.36 0.02 2 1341 138 138 LYS HD2 H 1.64 0.02 2 1342 138 138 LYS HD3 H 1.62 0.02 2 1343 138 138 LYS HE2 H 2.96 0.02 2 1344 138 138 LYS HE3 H 2.96 0.02 2 1345 138 138 LYS C C 176.5 0.2 1 1346 138 138 LYS CA C 56.1 0.2 1 1347 138 138 LYS CB C 33.0 0.2 1 1348 138 138 LYS CG C 24.6 0.2 1 1349 138 138 LYS CD C 29.0 0.2 1 1350 138 138 LYS CE C 42.1 0.2 1 1351 138 138 LYS N N 121.5 0.2 1 1352 139 139 LEU H H 8.28 0.02 1 1353 139 139 LEU HA H 4.31 0.02 1 1354 139 139 LEU HB2 H 1.61 0.02 2 1355 139 139 LEU HB3 H 1.54 0.02 2 1356 139 139 LEU HG H 1.57 0.02 1 1357 139 139 LEU HD1 H 0.87 0.02 1 1358 139 139 LEU HD2 H 0.81 0.02 1 1359 139 139 LEU C C 177.7 0.2 1 1360 139 139 LEU CA C 55.3 0.2 1 1361 139 139 LEU CB C 42.4 0.2 1 1362 139 139 LEU CG C 27.0 0.2 1 1363 139 139 LEU CD1 C 24.9 0.2 1 1364 139 139 LEU CD2 C 23.4 0.2 1 1365 139 139 LEU N N 124.7 0.2 1 1366 140 140 GLY H H 8.29 0.02 1 1367 140 140 GLY HA2 H 3.92 0.02 2 1368 140 140 GLY HA3 H 3.88 0.02 2 1369 140 140 GLY C C 172.9 0.2 1 1370 140 140 GLY CA C 45.2 0.2 1 1371 140 140 GLY N N 111.1 0.2 1 1372 141 141 ASP H H 7.88 0.02 1 1373 141 141 ASP HA H 4.35 0.02 1 1374 141 141 ASP HB2 H 2.63 0.02 2 1375 141 141 ASP HB3 H 2.49 0.02 2 1376 141 141 ASP C C 181.2 0.2 1 1377 141 141 ASP CA C 56.0 0.2 1 1378 141 141 ASP CB C 42.3 0.2 1 1379 141 141 ASP N N 126.6 0.2 1 stop_ save_