data_6046 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignments for domain III of the West Nile Virus envelope protein ; _BMRB_accession_number 6046 _BMRB_flat_file_name bmr6046.str _Entry_type original _Submission_date 2003-12-12 _Accession_date 2003-12-15 _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 Volk David E. . 2 Kallick Deborah A. . 3 Holbrook Michael R. . 4 Beasley David W.C. . 5 Barrett Alan D.T. . 6 Gorenstein David G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 605 "13C chemical shifts" 444 "15N chemical shifts" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-07-06 original BMRB . stop_ _Original_release_date 2003-12-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 13C and 15N resonance assignments for domain III of the West Nile Virus envelope protein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15213461 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Volk David E. . 2 Kallick Deborah A. . 3 Holbrook Michael R. . 4 Beasley David W.C. . 5 Barrett Alan D.T. . 6 Gorenstein David G. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 29 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 445 _Page_last 446 _Year 2004 _Details . loop_ _Keyword Flavivirus 'NMR assignments' 'West Nile Virus' 'envelope protein' stop_ save_ ################################## # Molecular system description # ################################## save_system_WN_D3 _Saveframe_category molecular_system _Mol_system_name 'West Nile Virus I, strain 385-99, Domain III' _Abbreviation_common 'WN D3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'wnd3 subunit 1' $WND3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'ectodomain a viral envelope protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_WND3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'West Nile Virus envelope protein domain III' _Abbreviation_common WND3 _Molecular_mass 12185 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; ISEFQLKGTTYGVCSKAFKF LGTPADTGHGTVVLELQYTG TDGPCKVPISSVASLNDLTP VGRLVTVNPFVSVATANAKV LIELEPPFGDSYIVVGRGEQ QINHHWHKSGSSIGK ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 SER 3 GLU 4 PHE 5 GLN 6 LEU 7 LYS 8 GLY 9 THR 10 THR 11 TYR 12 GLY 13 VAL 14 CYS 15 SER 16 LYS 17 ALA 18 PHE 19 LYS 20 PHE 21 LEU 22 GLY 23 THR 24 PRO 25 ALA 26 ASP 27 THR 28 GLY 29 HIS 30 GLY 31 THR 32 VAL 33 VAL 34 LEU 35 GLU 36 LEU 37 GLN 38 TYR 39 THR 40 GLY 41 THR 42 ASP 43 GLY 44 PRO 45 CYS 46 LYS 47 VAL 48 PRO 49 ILE 50 SER 51 SER 52 VAL 53 ALA 54 SER 55 LEU 56 ASN 57 ASP 58 LEU 59 THR 60 PRO 61 VAL 62 GLY 63 ARG 64 LEU 65 VAL 66 THR 67 VAL 68 ASN 69 PRO 70 PHE 71 VAL 72 SER 73 VAL 74 ALA 75 THR 76 ALA 77 ASN 78 ALA 79 LYS 80 VAL 81 LEU 82 ILE 83 GLU 84 LEU 85 GLU 86 PRO 87 PRO 88 PHE 89 GLY 90 ASP 91 SER 92 TYR 93 ILE 94 VAL 95 VAL 96 GLY 97 ARG 98 GLY 99 GLU 100 GLN 101 GLN 102 ILE 103 ASN 104 HIS 105 HIS 106 TRP 107 HIS 108 LYS 109 SER 110 GLY 111 SER 112 SER 113 ILE 114 GLY 115 LYS stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1S6N 'Nmr Structure Of Domain Iii Of The West Nile Virus Envelope Protein, Strain 385-99' 100.00 115 100.00 100.00 7.36e-61 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $WND3 'West Nile Virus I strain 385-99' 11082 Viruses . Flavivirus 'West Nile Virus I' 385-99 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 $WND3 '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 $WND3 0.7 mM '[U-95% 13C; U-95% 15N]' K2HPO4 50 mM . NaCl 100 mM . NaN3 10 mM . EDTA 0.1 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_H(CC)CONH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name H(CC)CONH-TOCSY _Sample_label . save_ save_(H)CC(CO)NH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)NH-TOCSY _Sample_label . save_ save_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_15N-edited_NOESY-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY-HSQC' _Sample_label . save_ save_13C-edited_NOESY-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited NOESY-HSQC' _Sample_label . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.26 0.03 M pH 6.8 0.1 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . direct . . . 1.0 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details ; GLY 40 has a very unusual amide proton at 4.46 ppm and its amide nitrogen is at 103.6 ppm. ASN 103 has an usual downfield HA at 6.39 ppm. ; loop_ _Experiment_label HNCA HNCO HNCACB H(CC)CONH-TOCSY (H)CC(CO)NH-TOCSY HCCH-TOCSY '15N-edited NOESY-HSQC' '13C-edited NOESY-HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'wnd3 subunit 1' _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 SER HB2 H 3.90 0.02 1 2 . 2 SER HB3 H 3.90 0.02 1 3 . 2 SER CA C 54.7 0.1 1 4 . 2 SER CB C 64.5 0.1 1 5 . 3 GLU H H 8.72 0.02 1 6 . 3 GLU HA H 4.21 0.02 1 7 . 3 GLU HB2 H 1.91 0.02 1 8 . 3 GLU HB3 H 1.91 0.02 1 9 . 3 GLU HG2 H 2.16 0.02 1 10 . 3 GLU HG3 H 2.16 0.02 1 11 . 3 GLU C C 176.5 0.1 1 12 . 3 GLU CA C 57.8 0.1 1 13 . 3 GLU CB C 30.2 0.1 1 14 . 3 GLU CG C 36.5 0.1 1 15 . 3 GLU N N 123.75 0.1 1 16 . 4 PHE H H 8.20 0.02 1 17 . 4 PHE HA H 4.58 0.02 1 18 . 4 PHE HB2 H 3.11 0.02 2 19 . 4 PHE HB3 H 3.02 0.02 2 20 . 4 PHE C C 175.9 0.1 1 21 . 4 PHE CA C 58.3 0.1 1 22 . 4 PHE CB C 39.4 0.1 1 23 . 4 PHE N N 120.45 0.1 1 24 . 5 GLN H H 8.06 0.02 1 25 . 5 GLN HA H 4.29 0.02 1 26 . 5 GLN HB2 H 2.04 0.02 2 27 . 5 GLN HB3 H 1.96 0.02 2 28 . 5 GLN HG2 H 2.28 0.02 1 29 . 5 GLN HG3 H 2.28 0.02 1 30 . 5 GLN HE21 H 6.87 0.02 2 31 . 5 GLN HE22 H 7.51 0.02 2 32 . 5 GLN C C 175.8 0.1 1 33 . 5 GLN CA C 56.2 0.1 1 34 . 5 GLN CB C 29.7 0.1 1 35 . 5 GLN CG C 34.2 0.1 1 36 . 5 GLN CD C 180.4 0.1 1 37 . 5 GLN N N 121.69 0.1 1 38 . 5 GLN NE2 N 112.69 0.1 1 39 . 6 LEU H H 8.11 0.02 1 40 . 6 LEU HA H 4.27 0.02 1 41 . 6 LEU HB2 H 1.59 0.02 1 42 . 6 LEU HB3 H 1.59 0.02 1 43 . 6 LEU HG H 1.59 0.02 1 44 . 6 LEU HD1 H 0.89 0.02 2 45 . 6 LEU HD2 H 0.84 0.02 2 46 . 6 LEU C C 177.5 0.1 1 47 . 6 LEU CA C 55.9 0.1 1 48 . 6 LEU CB C 42.4 0.1 1 49 . 6 LEU CG C 27.1 0.1 1 50 . 6 LEU CD1 C 25.1 0.1 2 51 . 6 LEU CD2 C 23.9 0.1 2 52 . 6 LEU N N 123.25 0.1 1 53 . 7 LYS H H 8.25 0.02 1 54 . 7 LYS HA H 4.29 0.02 1 55 . 7 LYS HB2 H 1.84 0.02 1 56 . 7 LYS HB3 H 1.84 0.02 1 57 . 7 LYS HG2 H 1.78 0.02 2 58 . 7 LYS HG3 H 1.70 0.02 2 59 . 7 LYS HD2 H 1.46 0.02 2 60 . 7 LYS HD3 H 1.40 0.02 2 61 . 7 LYS HE2 H 3.00 0.02 1 62 . 7 LYS HE3 H 3.00 0.02 1 63 . 7 LYS C C 177.1 0.1 1 64 . 7 LYS CA C 56.8 0.1 1 65 . 7 LYS CB C 32.9 0.1 1 66 . 7 LYS CG C 24.9 0.1 1 67 . 7 LYS CD C 29.2 0.1 1 68 . 7 LYS N N 121.99 0.1 1 69 . 8 GLY H H 8.31 0.02 1 70 . 8 GLY HA2 H 3.89 0.02 1 71 . 8 GLY HA3 H 3.89 0.02 1 72 . 8 GLY C C 174.3 0.1 1 73 . 8 GLY CA C 45.5 0.1 1 74 . 8 GLY N N 109.95 0.1 1 75 . 9 THR H H 7.89 0.02 1 76 . 9 THR HA H 4.24 0.02 4 77 . 9 THR HB H 4.02 0.02 4 78 . 9 THR C C 174.4 0.1 1 79 . 9 THR CA C 62.4 0.1 1 80 . 9 THR CB C 70.1 0.1 1 81 . 9 THR CG2 C 21.8 0.1 1 82 . 9 THR N N 113.95 0.1 1 83 . 10 THR H H 8.03 0.02 1 84 . 10 THR HA H 4.29 0.02 1 85 . 10 THR HB H 4.07 0.02 1 86 . 10 THR HG2 H 1.02 0.02 1 87 . 10 THR C C 173.9 0.1 1 88 . 10 THR CA C 61.9 0.1 1 89 . 10 THR CB C 70.1 0.1 1 90 . 10 THR CG2 C 21.6 0.1 1 91 . 10 THR N N 116.84 0.1 1 92 . 11 TYR H H 8.03 0.02 1 93 . 11 TYR HA H 4.77 0.02 1 94 . 11 TYR HB2 H 3.24 0.02 2 95 . 11 TYR HB3 H 2.81 0.02 2 96 . 11 TYR HD1 H 6.97 0.02 1 97 . 11 TYR HD2 H 6.97 0.02 1 98 . 11 TYR C C 176.1 0.1 1 99 . 11 TYR CA C 57.1 0.1 1 100 . 11 TYR CB C 40.2 0.1 1 101 . 11 TYR N N 122.49 0.1 1 102 . 12 GLY H H 8.83 0.02 1 103 . 12 GLY HA2 H 4.39 0.02 1 104 . 12 GLY HA3 H 3.83 0.02 1 105 . 12 GLY C C 173.4 0.1 1 106 . 12 GLY CA C 44.1 0.1 1 107 . 12 GLY N N 109.53 0.1 1 108 . 13 VAL H H 8.49 0.02 1 109 . 13 VAL HA H 4.27 0.02 1 110 . 13 VAL HB H 1.95 0.02 1 111 . 13 VAL HG1 H 1.02 0.02 1 112 . 13 VAL HG2 H 1.02 0.02 1 113 . 13 VAL C C 177.3 0.1 1 114 . 13 VAL CA C 62.7 0.1 1 115 . 13 VAL CB C 32.9 0.1 1 116 . 13 VAL CG1 C 22.0 0.1 1 117 . 13 VAL CG2 C 22.0 0.1 1 118 . 13 VAL N N 120.47 0.1 1 119 . 14 CYS H H 9.37 0.02 1 120 . 14 CYS HA H 4.53 0.02 1 121 . 14 CYS HB2 H 3.41 0.02 2 122 . 14 CYS HB3 H 2.33 0.02 2 123 . 14 CYS C C 175.9 0.1 1 124 . 14 CYS CA C 55.8 0.1 1 125 . 14 CYS CB C 38.8 0.1 1 126 . 14 CYS N N 128.9 0.1 1 127 . 15 SER H H 9.10 0.1 1 128 . 15 SER HA H 4.61 0.1 1 129 . 15 SER HB2 H 4.07 0.02 2 130 . 15 SER HB3 H 3.97 0.02 2 131 . 15 SER C C 172.8 0.1 9 132 . 15 SER CA C 60.6 0.1 1 133 . 15 SER CB C 66.0 0.1 1 134 . 15 SER N N 121.08 0.1 1 135 . 16 LYS H H 8.70 0.02 1 136 . 16 LYS HA H 4.77 0.02 1 137 . 16 LYS HB2 H 1.72 0.02 4 138 . 16 LYS HB3 H 1.72 0.02 4 139 . 16 LYS HG2 H 1.38 0.02 4 140 . 16 LYS HG3 H 1.38 0.02 4 141 . 16 LYS HD2 H 1.52 0.02 4 142 . 16 LYS HD3 H 1.52 0.02 4 143 . 16 LYS HE2 H 2.99 0.3 1 144 . 16 LYS HE3 H 2.99 0.3 1 145 . 16 LYS C C 175.5 0.1 1 146 . 16 LYS CA C 53.7 0.1 1 147 . 16 LYS CB C 31.6 0.1 1 148 . 16 LYS CG C 24.7 0.1 1 149 . 16 LYS CD C 27.7 0.1 1 150 . 16 LYS N N 122.50 0.1 1 151 . 17 ALA H H 7.80 0.02 1 152 . 17 ALA HA H 4.50 0.02 1 153 . 17 ALA HB H 1.47 0.02 1 154 . 17 ALA C C 178.1 0.1 1 155 . 17 ALA CA C 53.5 0.1 1 156 . 17 ALA CB C 19.8 0.1 1 157 . 17 ALA N N 119.75 0.1 1 158 . 18 PHE H H 9.03 0.02 1 159 . 18 PHE HA H 5.34 0.02 1 160 . 18 PHE HB2 H 2.74 0.02 2 161 . 18 PHE HB3 H 2.70 0.02 2 162 . 18 PHE HD1 H 7.17 0.02 4 163 . 18 PHE HD2 H 7.17 0.02 4 164 . 18 PHE C C 174.3 0.1 1 165 . 18 PHE CA C 56.9 0.1 1 166 . 18 PHE CB C 43.1 0.1 1 167 . 18 PHE N N 120.60 0.1 1 168 . 19 LYS H H 8.86 0.02 1 169 . 19 LYS HA H 4.66 0.02 1 170 . 19 LYS HB2 H 1.84 0.02 2 171 . 19 LYS HB3 H 1.58 0.02 2 172 . 19 LYS HG2 H 1.40 0.02 2 173 . 19 LYS HG3 H 1.28 0.02 2 174 . 19 LYS HD2 H 1.65 0.02 1 175 . 19 LYS HD3 H 1.65 0.02 1 176 . 19 LYS HE2 H 2.89 0.02 1 177 . 19 LYS HE3 H 2.89 0.02 1 178 . 19 LYS C C 176.2 0.1 1 179 . 19 LYS CA C 54.9 0.1 1 180 . 19 LYS CB C 36.3 0.1 1 181 . 19 LYS CG C 24.7 0.1 1 182 . 19 LYS CD C 29.3 0.1 1 183 . 19 LYS CE C 41.9 0.1 1 184 . 19 LYS N N 116.18 0.1 1 185 . 20 PHE H H 8.80 0.02 1 186 . 20 PHE HA H 4.75 0.02 1 187 . 20 PHE HB2 H 3.36 0.02 2 188 . 20 PHE HB3 H 3.06 0.02 2 189 . 20 PHE HD1 H 7.41 0.02 4 190 . 20 PHE HD2 H 7.41 0.02 4 191 . 20 PHE C C 176.5 0.1 1 192 . 20 PHE CA C 59.4 0.1 1 193 . 20 PHE CB C 39.5 0.1 1 194 . 20 PHE N N 121.58 0.1 1 195 . 21 LEU H H 8.57 0.02 1 196 . 21 LEU HA H 4.66 0.02 1 197 . 21 LEU HB2 H 1.57 0.02 2 198 . 21 LEU HB3 H 1.50 0.02 2 199 . 21 LEU HG H 1.50 0.02 1 200 . 21 LEU HD1 H 0.84 0.02 2 201 . 21 LEU HD2 H 0.86 0.02 2 202 . 21 LEU CA C 54.2 0.1 1 203 . 21 LEU CB C 41.7 0.1 1 204 . 21 LEU CG C 27.1 0.1 1 205 . 21 LEU CD1 C 25.8 0.1 2 206 . 21 LEU CD2 C 23.3 0.1 2 207 . 21 LEU N N 125.19 0.1 1 208 . 22 GLY H H 8.21 0.02 1 209 . 22 GLY HA2 H 4.12 0.02 2 210 . 22 GLY HA3 H 3.95 0.02 2 211 . 22 GLY C C 173.4 0.1 1 212 . 22 GLY CA C 45.0 0.1 1 213 . 22 GLY N N 111.35 0.1 1 214 . 23 THR H H 8.36 0.02 1 215 . 23 THR HA H 4.54 0.02 1 216 . 23 THR HB H 4.12 0.02 1 217 . 23 THR HG2 H 1.44 0.02 1 218 . 23 THR CA C 60.1 0.1 1 219 . 23 THR CB C 70.4 0.1 1 220 . 23 THR N N 117.0 0.1 1 221 . 24 PRO HA H 4.51 0.02 1 222 . 24 PRO HB2 H 1.86 0.02 2 223 . 24 PRO HB3 H 1.74 0.02 2 224 . 24 PRO HG2 H 2.18 0.02 2 225 . 24 PRO HG3 H 1.86 0.02 2 226 . 24 PRO HD2 H 3.67 0.02 1 227 . 24 PRO HD3 H 3.67 0.02 1 228 . 24 PRO C C 176.5 0.1 9 229 . 24 PRO CA C 63.4 0.1 1 230 . 24 PRO CB C 31.3 0.1 1 231 . 24 PRO CG C 27.6 0.1 1 232 . 24 PRO CD C 50.0 0.5 1 233 . 25 ALA H H 8.56 0.02 1 234 . 25 ALA HA H 4.89 0.02 1 235 . 25 ALA HB H 1.36 0.02 1 236 . 25 ALA C C 175.9 0.1 1 237 . 25 ALA CA C 51.0 0.1 1 238 . 25 ALA CB C 21.8 0.1 1 239 . 25 ALA N N 124.5 0.1 1 240 . 26 ASP H H 8.87 0.02 1 241 . 26 ASP HA H 4.95 0.02 1 242 . 26 ASP HB2 H 3.00 0.02 1 243 . 26 ASP HB3 H 3.00 0.02 1 244 . 26 ASP C C 178.3 0.1 1 245 . 26 ASP CA C 54.2 0.1 1 246 . 26 ASP CB C 42.2 0.1 1 247 . 26 ASP N N 122.99 0.1 1 248 . 27 THR H H 8.45 0.02 1 249 . 27 THR HA H 4.06 0.02 1 250 . 27 THR HB H 4.12 0.02 1 251 . 27 THR HG2 H 1.06 0.02 1 252 . 27 THR C C 176.7 0.1 1 253 . 27 THR CA C 62.99 0.1 1 254 . 27 THR CB C 71.9 0.1 1 255 . 27 THR CG2 C 22.1 0.1 1 256 . 27 THR N N 118.38 0.1 1 257 . 28 GLY H H 9.10 0.02 1 258 . 28 GLY HA2 H 4.38 0.02 2 259 . 28 GLY HA3 H 3.82 0.02 2 260 . 28 GLY C C 174.5 0.1 1 261 . 28 GLY CA C 45.5 0.1 1 262 . 28 GLY N N 110.4 0.1 1 263 . 29 HIS H H 7.62 0.02 1 264 . 29 HIS HA H 5.16 0.02 1 265 . 29 HIS HB2 H 3.30 0.02 2 266 . 29 HIS HB3 H 3.11 0.02 2 267 . 29 HIS HD2 H 6.42 0.02 5 268 . 29 HIS HE1 H 7.90 0.02 5 269 . 29 HIS C C 175.7 0.1 1 270 . 29 HIS CA C 54.3 0.1 1 271 . 29 HIS CB C 28.5 0.1 1 272 . 29 HIS CD2 C 119.0 0.1 5 273 . 29 HIS CE1 C 137.5 0.1 5 274 . 29 HIS N N 116.1 0.1 1 275 . 30 GLY H H 9.29 0.02 1 276 . 30 GLY HA2 H 4.20 0.02 2 277 . 30 GLY HA3 H 3.76 0.02 2 278 . 30 GLY C C 174.3 0.1 1 279 . 30 GLY CA C 46.3 0.02 1 280 . 30 GLY N N 109.45 0.1 1 281 . 31 THR H H 6.82 0.02 1 282 . 31 THR HA H 4.97 0.02 2 283 . 31 THR HB H 4.33 0.02 2 284 . 31 THR HG2 H 1.01 0.1 1 285 . 31 THR C C 172.4 0.1 1 286 . 31 THR CA C 58.7 0.1 1 287 . 31 THR CB C 71.7 0.1 1 288 . 31 THR CG2 C 22.9 0.1 1 289 . 31 THR N N 106.88 0.1 1 290 . 32 VAL H H 9.05 0.02 1 291 . 32 VAL HA H 5.03 0.02 1 292 . 32 VAL HB H 1.07 0.02 1 293 . 32 VAL HG1 H -0.12 0.02 2 294 . 32 VAL HG2 H -0.21 0.02 2 295 . 32 VAL C C 174.0 0.1 1 296 . 32 VAL CA C 59.4 0.1 1 297 . 32 VAL CB C 35.1 0.1 1 298 . 32 VAL CG1 C 21.0 0.1 1 299 . 32 VAL CG2 C 21.0 0.1 1 300 . 32 VAL N N 117.82 0.1 1 301 . 33 VAL H H 8.74 0.02 1 302 . 33 VAL HA H 5.13 0.02 1 303 . 33 VAL HB H 1.76 0.02 1 304 . 33 VAL HG1 H 0.81 0.02 1 305 . 33 VAL HG2 H 0.81 0.02 1 306 . 33 VAL C C 174.6 0.1 1 307 . 33 VAL CA C 59.9 0.1 1 308 . 33 VAL CB C 34.4 0.1 1 309 . 33 VAL CG1 C 21.1 0.1 1 310 . 33 VAL CG2 C 21.1 0.1 1 311 . 33 VAL N N 123.13 0.1 1 312 . 34 LEU H H 9.16 0.02 1 313 . 34 LEU HA H 4.71 0.02 1 314 . 34 LEU HB2 H 1.63 0.02 2 315 . 34 LEU HB3 H 1.33 0.02 2 316 . 34 LEU HG H 0.69 0.02 4 317 . 34 LEU HD1 H 0.69 0.02 1 318 . 34 LEU HD2 H 0.69 0.02 1 319 . 34 LEU C C 175.5 0.1 9 320 . 34 LEU CA C 54.0 0.1 1 321 . 34 LEU CB C 44.8 0.1 1 322 . 34 LEU CG C 27.3 0.1 4 323 . 34 LEU CD1 C 27.3 0.1 4 324 . 34 LEU CD2 C 27.3 0.1 4 325 . 34 LEU N N 125.6 0.1 1 326 . 35 GLU H H 8.70 0.02 1 327 . 35 GLU HA H 5.25 0.02 1 328 . 35 GLU HB2 H 2.06 0.02 2 329 . 35 GLU HB3 H 1.86 0.02 2 330 . 35 GLU HG2 H 2.18 0.02 2 331 . 35 GLU HG3 H 2.08 0.02 2 332 . 35 GLU C C 175.1 0.1 1 333 . 35 GLU CA C 54.8 0.1 1 334 . 35 GLU CB C 32.9 0.1 1 335 . 35 GLU CG C 37.6 0.1 1 336 . 35 GLU N N 122.50 0.1 1 337 . 36 LEU H H 8.98 0.02 1 338 . 36 LEU HA H 5.37 0.02 1 339 . 36 LEU HB2 H 1.69 0.02 2 340 . 36 LEU HB3 H 1.49 0.02 2 341 . 36 LEU HG H 0.35 0.02 4 342 . 36 LEU HD1 H 0.54 0.02 2 343 . 36 LEU HD2 H 0.35 0.02 2 344 . 36 LEU C C 175.6 0.1 1 345 . 36 LEU CA C 52.5 0.1 1 346 . 36 LEU CB C 47.3 0.1 1 347 . 36 LEU CG C 27.5 0.1 4 348 . 36 LEU CD1 C 25.5 0.1 2 349 . 36 LEU CD2 C 27.5 0.1 2 350 . 36 LEU N N 123.11 0.1 1 351 . 37 GLN H H 9.14 0.02 1 352 . 37 GLN HA H 5.38 0.02 1 353 . 37 GLN HB2 H 1.83 0.02 1 354 . 37 GLN HB3 H 1.83 0.02 1 355 . 37 GLN HG2 H 2.01 0.02 2 356 . 37 GLN HG3 H 1.88 0.02 2 357 . 37 GLN HE21 H 6.85 0.02 2 358 . 37 GLN HE22 H 7.23 0.02 2 359 . 37 GLN C C 175.0 0.1 1 360 . 37 GLN CA C 54.0 0.1 1 361 . 37 GLN CB C 33.1 0.1 1 362 . 37 GLN CG C 34.5 0.1 1 363 . 37 GLN CD C 178.9 0.1 1 364 . 37 GLN N N 120.07 0.1 1 365 . 37 GLN NE2 N 111.45 0.1 1 366 . 38 TYR H H 9.58 0.02 1 367 . 38 TYR HA H 4.66 0.02 1 368 . 38 TYR HB2 H 3.09 0.02 2 369 . 38 TYR HB3 H 2.52 0.02 2 370 . 38 TYR HD1 H 7.18 0.02 1 371 . 38 TYR HD2 H 7.18 0.02 1 372 . 38 TYR HE1 H 6.73 0.02 1 373 . 38 TYR HE2 H 6.73 0.02 1 374 . 38 TYR C C 176.0 0.1 1 375 . 38 TYR CA C 55.5 0.1 1 376 . 38 TYR CB C 39.1 0.1 1 377 . 38 TYR N N 127.2 0.1 1 378 . 39 THR H H 7.17 0.02 1 379 . 39 THR HA H 4.18 0.02 4 380 . 39 THR HB H 4.18 0.02 4 381 . 39 THR HG2 H 1.04 0.02 1 382 . 39 THR C C 174.9 0.1 1 383 . 39 THR CA C 63.1 0.1 1 384 . 39 THR CB C 70.0 0.1 1 385 . 39 THR CG2 C 20.6 0.1 1 386 . 39 THR N N 115.56 0.1 1 387 . 40 GLY H H 4.46 0.02 1 388 . 40 GLY HA2 H 4.16 0.02 2 389 . 40 GLY HA3 H 2.95 0.02 2 390 . 40 GLY C C 172.4 0.1 1 391 . 40 GLY CA C 45.1 0.1 1 392 . 40 GLY N N 103.59 0.1 1 393 . 41 THR H H 8.09 0.02 1 394 . 41 THR HA H 4.64 0.02 1 395 . 41 THR HB H 4.80 0.02 1 396 . 41 THR HG2 H 1.05 0.02 1 397 . 41 THR C C 173.8 0.1 1 398 . 41 THR CA C 60.9 0.1 1 399 . 41 THR CB C 68.9 0.1 1 400 . 41 THR CG2 C 21.8 0.1 1 401 . 41 THR N N 106.64 0.1 1 402 . 42 ASP H H 9.23 0.02 1 403 . 42 ASP HA H 4.71 0.02 1 404 . 42 ASP HB2 H 3.04 0.02 2 405 . 42 ASP HB3 H 2.60 0.02 2 406 . 42 ASP C C 173.8 0.1 1 407 . 42 ASP CA C 53.2 0.1 1 408 . 42 ASP CB C 38.8 0.1 1 409 . 42 ASP N N 118.80 0.1 1 410 . 43 GLY H H 8.56 0.02 1 411 . 43 GLY HA2 H 3.51 0.02 1 412 . 43 GLY HA3 H 3.51 0.02 1 413 . 43 GLY CA C 44.6 0.1 1 414 . 43 GLY N N 108.42 0.1 1 415 . 44 PRO HA H 4.49 0.02 1 416 . 44 PRO HB2 H 2.09 0.02 2 417 . 44 PRO HB3 H 1.21 0.02 2 418 . 44 PRO HG2 H 1.72 0.02 2 419 . 44 PRO HG3 H 1.50 0.02 2 420 . 44 PRO HD2 H 3.43 0.02 1 421 . 44 PRO HD3 H 3.43 0.02 1 422 . 44 PRO C C 175.5 0.1 1 423 . 44 PRO CA C 61.9 0.1 1 424 . 44 PRO CB C 34.8 0.1 1 425 . 44 PRO CG C 25.7 0.1 1 426 . 44 PRO CD C 50.6 0.5 1 427 . 45 CYS H H 8.49 0.02 1 428 . 45 CYS HA H 4.98 0.02 1 429 . 45 CYS HB2 H 3.16 0.02 2 430 . 45 CYS HB3 H 3.00 0.02 2 431 . 45 CYS C C 171.8 0.1 1 432 . 45 CYS CA C 54.4 0.1 1 433 . 45 CYS CB C 43.6 0.1 1 434 . 45 CYS N N 116.41 0.1 1 435 . 46 LYS H H 9.25 0.02 1 436 . 46 LYS HA H 4.18 0.02 1 437 . 46 LYS HB2 H 1.80 0.02 2 438 . 46 LYS HB3 H 1.58 0.02 2 439 . 46 LYS HG2 H 1.33 0.02 2 440 . 46 LYS HG3 H 1.28 0.02 2 441 . 46 LYS HD2 H 1.65 0.02 1 442 . 46 LYS HD3 H 1.65 0.02 1 443 . 46 LYS HE2 H 2.96 0.02 1 444 . 46 LYS HE3 H 2.96 0.02 1 445 . 46 LYS C C 175.3 0.1 1 446 . 46 LYS CA C 56.8 0.1 1 447 . 46 LYS CB C 34.1 0.1 1 448 . 46 LYS CG C 25.5 0.1 1 449 . 46 LYS CD C 29.8 0.1 1 450 . 46 LYS N N 121.45 0.1 1 451 . 47 VAL H H 8.06 0.02 1 452 . 47 VAL HA H 3.71 0.02 1 453 . 47 VAL HB H 1.73 0.02 1 454 . 47 VAL HG1 H 0.81 0.02 2 455 . 47 VAL HG2 H 0.02 0.02 2 456 . 47 VAL CA C 61.2 0.1 1 457 . 47 VAL CB C 32.9 0.1 1 458 . 47 VAL CG1 C 21.2 0.1 2 459 . 47 VAL CG2 C 19.7 0.1 2 460 . 47 VAL N N 125.66 0.1 1 461 . 48 PRO HA H 4.87 0.02 1 462 . 48 PRO HB2 H 2.07 0.02 2 463 . 48 PRO HB3 H 1.86 0.02 2 464 . 48 PRO HG2 H 2.29 0.02 2 465 . 48 PRO HG3 H 1.99 0.02 2 466 . 48 PRO HD2 H 3.42 0.02 1 467 . 48 PRO HD3 H 3.42 0.02 1 468 . 48 PRO C C 173.4 0.1 1 469 . 48 PRO CA C 61.9 0.1 1 470 . 48 PRO CB C 28.5 0.1 1 471 . 48 PRO CG C 27.1 0.1 1 472 . 49 ILE H H 7.70 0.02 1 473 . 49 ILE HA H 5.48 0.02 1 474 . 49 ILE HB H 1.29 0.02 1 475 . 49 ILE HG12 H 1.58 0.02 2 476 . 49 ILE HG13 H 0.73 0.02 2 477 . 49 ILE HG2 H 0.62 0.02 1 478 . 49 ILE HD1 H 0.81 0.02 1 479 . 49 ILE C C 172.3 0.1 1 480 . 49 ILE CA C 58.0 0.1 1 481 . 49 ILE CB C 40.8 0.1 1 482 . 49 ILE CG1 C 28.8 0.1 1 483 . 49 ILE CG2 C 27.2 0.1 1 484 . 49 ILE CD1 C 14.1 0.1 1 485 . 49 ILE N N 123.87 0.1 1 486 . 50 SER H H 8.75 0.02 1 487 . 50 SER HA H 4.50 0.02 1 488 . 50 SER HB2 H 3.82 0.02 2 489 . 50 SER HB3 H 3.64 0.02 2 490 . 50 SER C C 171.5 0.1 1 491 . 50 SER CA C 57.5 0.1 1 492 . 50 SER CB C 66.2 0.1 1 493 . 50 SER N N 118.65 0.1 1 494 . 51 SER H H 8.59 0.02 1 495 . 51 SER HA H 5.44 0.02 1 496 . 51 SER HB2 H 3.53 0.02 2 497 . 51 SER HB3 H 3.31 0.02 2 498 . 51 SER C C 174.6 0.1 1 499 . 51 SER CA C 57.3 0.1 1 500 . 51 SER CB C 63.6 0.1 1 501 . 51 SER N N 116.6 0.1 1 502 . 52 VAL H H 8.98 0.02 1 503 . 52 VAL HA H 5.16 0.02 1 504 . 52 VAL HB H 2.69 0.02 1 505 . 52 VAL HG1 H 0.74 0.02 1 506 . 52 VAL HG2 H 0.74 0.02 1 507 . 52 VAL C C 175.0 0.1 1 508 . 52 VAL CA C 59.7 0.1 1 509 . 52 VAL CB C 35.6 0.1 1 510 . 52 VAL CG1 C 21.94 0.1 2 511 . 52 VAL CG2 C 20.48 0.1 2 512 . 52 VAL N N 118.79 0.1 1 513 . 53 ALA H H 9.66 0.02 1 514 . 53 ALA HA H 4.41 0.02 1 515 . 53 ALA HB H 1.63 0.02 1 516 . 53 ALA C C 177.6 0.1 1 517 . 53 ALA CA C 54.6 0.1 1 518 . 53 ALA CB C 19.9 0.1 1 519 . 53 ALA N N 124.37 0.1 1 520 . 54 SER H H 7.68 0.02 1 521 . 54 SER HA H 4.63 0.02 1 522 . 54 SER HB2 H 4.12 0.02 2 523 . 54 SER HB3 H 3.88 0.02 2 524 . 54 SER C C 172.5 0.1 1 525 . 54 SER CA C 56.5 0.1 1 526 . 54 SER CB C 65.6 0.1 1 527 . 54 SER N N 107.96 0.1 1 528 . 55 LEU H H 8.19 0.02 1 529 . 55 LEU HA H 3.97 0.02 1 530 . 55 LEU HB2 H 1.32 0.02 1 531 . 55 LEU HB3 H 1.32 0.02 1 532 . 55 LEU HG H 0.40 0.02 1 533 . 55 LEU HD1 H 0.50 0.02 2 534 . 55 LEU HD2 H 0.18 0.02 2 535 . 55 LEU C C 177.1 0.1 1 536 . 55 LEU CA C 55.9 0.1 1 537 . 55 LEU CB C 40.0 0.1 1 538 . 55 LEU CG C 26.6 0.1 1 539 . 55 LEU CD1 C 24.8 0.1 2 540 . 55 LEU CD2 C 22.2 0.1 2 541 . 55 LEU N N 118.76 0.1 1 542 . 56 ASN H H 7.86 0.02 1 543 . 56 ASN HA H 4.70 0.02 1 544 . 56 ASN HB2 H 2.79 0.02 2 545 . 56 ASN HB3 H 2.61 0.02 2 546 . 56 ASN HD21 H 6.94 0.02 2 547 . 56 ASN HD22 H 7.61 0.02 2 548 . 56 ASN C C 174.4 0.1 1 549 . 56 ASN CA C 53.7 0.1 1 550 . 56 ASN CB C 39.7 0.1 1 551 . 56 ASN CG C 177.0 0.1 1 552 . 56 ASN N N 113.99 0.1 1 553 . 56 ASN ND2 N 113.69 0.1 1 554 . 57 ASP H H 7.14 0.02 1 555 . 57 ASP HA H 4.68 0.02 1 556 . 57 ASP HB2 H 2.79 0.02 2 557 . 57 ASP HB3 H 2.55 0.02 2 558 . 57 ASP C C 175.1 0.1 1 559 . 57 ASP CA C 53.7 0.1 1 560 . 57 ASP CB C 41.2 0.1 1 561 . 57 ASP N N 119.12 0.1 1 562 . 58 LEU H H 8.53 0.02 1 563 . 58 LEU HA H 4.36 0.02 1 564 . 58 LEU HB2 H 1.73 0.02 1 565 . 58 LEU HB3 H 1.73 0.02 1 566 . 58 LEU HG H 1.58 0.02 1 567 . 58 LEU HD1 H 0.94 0.02 2 568 . 58 LEU HD2 H 0.86 0.02 2 569 . 58 LEU C C 176.6 0.1 1 570 . 58 LEU CA C 54.8 0.1 1 571 . 58 LEU CB C 39.8 0.1 1 572 . 58 LEU CG C 27.2 0.1 1 573 . 58 LEU CD1 C 25.7 0.1 2 574 . 58 LEU CD2 C 23.3 0.1 2 575 . 58 LEU N N 122.85 0.1 1 576 . 59 THR H H 8.06 0.02 1 577 . 59 THR HA H 4.14 0.02 1 578 . 59 THR HB H 4.21 0.02 1 579 . 59 THR HG2 H 0.95 0.02 1 580 . 59 THR CA C 63.0 0.1 1 581 . 59 THR CB C 70.1 0.1 1 582 . 59 THR N N 121.03 0.1 1 583 . 60 PRO HA H 4.71 0.02 1 584 . 60 PRO HB2 H 2.45 0.02 2 585 . 60 PRO HB3 H 2.11 0.02 2 586 . 60 PRO HG2 H 2.27 0.02 2 587 . 60 PRO HG3 H 2.03 0.02 2 588 . 60 PRO HD2 H 4.15 0.02 2 589 . 60 PRO HD3 H 3.79 0.02 2 590 . 60 PRO C C 177.2 0.1 1 591 . 60 PRO CA C 64.4 0.1 1 592 . 60 PRO CB C 32.2 0.1 1 593 . 60 PRO CG C 28.4 0.1 1 594 . 60 PRO CD C 51.2 0.4 1 595 . 61 VAL H H 8.91 0.02 1 596 . 61 VAL HA H 4.60 0.02 1 597 . 61 VAL HB H 2.16 0.02 1 598 . 61 VAL HG1 H 1.03 0.02 2 599 . 61 VAL HG2 H 0.84 0.02 2 600 . 61 VAL C C 176.6 0.1 1 601 . 61 VAL CA C 61.8 0.1 1 602 . 61 VAL CB C 34.8 0.1 1 603 . 61 VAL CG1 C 22.0 0.1 2 604 . 61 VAL CG2 C 19.8 0.1 2 605 . 61 VAL N N 118.60 0.1 1 606 . 62 GLY H H 7.80 0.02 1 607 . 62 GLY HA2 H 4.29 0.02 2 608 . 62 GLY HA3 H 3.98 0.02 2 609 . 62 GLY C C 173.0 0.1 1 610 . 62 GLY CA C 44.3 0.1 1 611 . 62 GLY N N 107.57 0.1 1 612 . 63 ARG H H 8.05 0.02 1 613 . 63 ARG HA H 4.82 0.02 1 614 . 63 ARG HB2 H 1.86 0.02 2 615 . 63 ARG HB3 H 1.76 0.02 2 616 . 63 ARG HG2 H 1.48 0.02 2 617 . 63 ARG HG3 H 1.59 0.02 2 618 . 63 ARG HD2 H 3.21 0.4 1 619 . 63 ARG HD3 H 3.21 0.4 1 620 . 63 ARG C C 175.3 0.1 1 621 . 63 ARG CA C 55.0 0.02 1 622 . 63 ARG CB C 33.8 0.02 1 623 . 63 ARG CG C 27.4 0.02 1 624 . 63 ARG N N 118.39 0.1 1 625 . 64 LEU H H 9.01 0.02 1 626 . 64 LEU HA H 4.23 0.02 1 627 . 64 LEU HB2 H 1.74 0.02 1 628 . 64 LEU HB3 H 1.74 0.02 1 629 . 64 LEU HG H 1.79 0.02 1 630 . 64 LEU HD1 H 0.95 0.02 2 631 . 64 LEU HD2 H 0.81 0.02 2 632 . 64 LEU C C 176.1 0.1 1 633 . 64 LEU CA C 55.8 0.1 1 634 . 64 LEU CB C 41.7 0.1 1 635 . 64 LEU CG C 28.3 0.1 1 636 . 64 LEU CD1 C 25.1 0.1 2 637 . 64 LEU CD2 C 24.1 0.1 2 638 . 64 LEU N N 126.09 0.1 1 639 . 65 VAL H H 8.31 0.02 1 640 . 65 VAL HA H 3.83 0.02 1 641 . 65 VAL HB H 1.56 0.02 1 642 . 65 VAL HG1 H 0.85 0.02 1 643 . 65 VAL HG2 H 0.85 0.02 1 644 . 65 VAL C C 176.7 0.1 1 645 . 65 VAL CA C 64.7 0.1 1 646 . 65 VAL CB C 32.4 0.1 1 647 . 65 VAL CG1 C 21.8 0.1 2 648 . 65 VAL CG2 C 21.0 0.1 2 649 . 65 VAL N N 125.25 0.1 1 650 . 66 THR H H 7.59 0.02 1 651 . 66 THR HA H 4.17 0.02 1 652 . 66 THR HB H 4.01 0.02 1 653 . 66 THR HG2 H 1.30 0.02 1 654 . 66 THR C C 173.8 0.1 1 655 . 66 THR CA C 62.9 0.1 1 656 . 66 THR CB C 70.6 0.1 1 657 . 66 THR CG2 C 22.1 0.1 1 658 . 66 THR N N 116.09 0.1 1 659 . 67 VAL H H 8.08 0.02 1 660 . 67 VAL HA H 3.77 0.02 1 661 . 67 VAL HB H 2.04 0.02 1 662 . 67 VAL HG1 H 1.03 0.02 2 663 . 67 VAL HG2 H 0.97 0.02 2 664 . 67 VAL C C 175.8 0.1 1 665 . 67 VAL CA C 63.7 0.1 1 666 . 67 VAL CB C 32.3 0.1 1 667 . 67 VAL CG1 C 20.5 0.1 2 668 . 67 VAL CG2 C 21.4 0.1 2 669 . 67 VAL N N 125.90 0.1 1 670 . 68 ASN H H 8.73 0.02 1 671 . 68 ASN HA H 4.70 0.02 1 672 . 68 ASN HB2 H 2.88 0.02 2 673 . 68 ASN HB3 H 2.72 0.02 2 674 . 68 ASN HD21 H 6.69 0.02 2 675 . 68 ASN HD22 H 7.58 0.02 2 676 . 68 ASN CA C 52.9 0.1 1 677 . 68 ASN CB C 38.9 0.1 1 678 . 68 ASN CG C 177.7 0.1 1 679 . 68 ASN N N 119.75 0.1 1 680 . 68 ASN ND2 N 113.12 0.1 1 681 . 69 PRO HA H 4.33 0.02 1 682 . 69 PRO HB2 H 1.41 0.02 2 683 . 69 PRO HB3 H 1.33 0.02 2 684 . 69 PRO HG2 H 1.22 0.02 2 685 . 69 PRO HG3 H 1.11 0.02 2 686 . 69 PRO HD2 H 3.16 0.02 2 687 . 69 PRO HD3 H 3.01 0.02 2 688 . 69 PRO C C 173.7 0.1 9 689 . 69 PRO CA C 63.2 0.1 1 690 . 69 PRO CB C 30.1 0.1 1 691 . 69 PRO CG C 27.6 0.1 1 692 . 69 PRO CD C 50.0 0.3 1 693 . 70 PHE H H 8.56 0.02 1 694 . 70 PHE HA H 5.22 0.02 1 695 . 70 PHE HB2 H 2.85 0.02 1 696 . 70 PHE HB3 H 2.85 0.02 1 697 . 70 PHE HD1 H 7.07 0.02 1 698 . 70 PHE HD2 H 7.07 0.02 1 699 . 70 PHE C C 174.5 0.1 1 700 . 70 PHE CA C 56.9 0.1 1 701 . 70 PHE CB C 42.7 0.1 1 702 . 70 PHE N N 124.49 0.1 1 703 . 71 VAL H H 8.77 0.02 1 704 . 71 VAL HA H 3.89 0.02 1 705 . 71 VAL HB H 2.16 0.02 1 706 . 71 VAL HG1 H 1.15 0.02 2 707 . 71 VAL HG2 H 0.67 0.02 2 708 . 71 VAL C C 176.7 0.1 1 709 . 71 VAL CA C 63.2 0.1 1 710 . 71 VAL CB C 32.8 0.1 1 711 . 71 VAL CG1 C 21.8 0.1 1 712 . 71 VAL CG2 C 21.8 0.1 1 713 . 71 VAL N N 123.71 0.1 1 714 . 72 SER H H 8.68 0.02 1 715 . 72 SER HA H 4.37 0.02 1 716 . 72 SER HB2 H 4.13 0.02 2 717 . 72 SER HB3 H 3.73 0.02 2 718 . 72 SER C C 173.5 0.1 1 719 . 72 SER CA C 59.7 0.1 1 720 . 72 SER CB C 65.0 0.1 1 721 . 72 SER N N 120.87 0.1 1 722 . 73 VAL H H 6.88 0.02 1 723 . 73 VAL HA H 4.68 0.02 1 724 . 73 VAL HB H 2.25 0.02 1 725 . 73 VAL HG1 H 0.96 0.02 2 726 . 73 VAL HG2 H 0.86 0.02 2 727 . 73 VAL C C 174.1 0.1 1 728 . 73 VAL CA C 59.5 0.02 1 729 . 73 VAL CB C 36.4 0.02 1 730 . 73 VAL CG1 C 22.1 0.02 2 731 . 73 VAL CG2 C 18.4 0.02 2 732 . 73 VAL N N 111.45 0.02 1 733 . 74 ALA H H 8.51 0.02 1 734 . 74 ALA HA H 4.28 0.02 1 735 . 74 ALA HB H 1.38 0.02 1 736 . 74 ALA C C 176.8 0.1 1 737 . 74 ALA CA C 52.1 0.1 1 738 . 74 ALA CB C 19.7 0.1 1 739 . 74 ALA N N 122.99 0.1 1 740 . 75 THR H H 6.89 0.02 1 741 . 75 THR HA H 4.21 0.02 1 742 . 75 THR HB H 4.22 0.02 1 743 . 75 THR HG2 H 1.21 0.02 1 744 . 75 THR C C 173.8 0.1 1 745 . 75 THR CA C 60.5 0.1 1 746 . 75 THR CB C 70.3 0.1 1 747 . 75 THR CG2 C 22.5 0.1 1 748 . 75 THR N N 108.17 0.1 1 749 . 76 ALA H H 8.35 0.02 1 750 . 76 ALA HA H 4.09 0.02 1 751 . 76 ALA HB H 1.14 0.02 1 752 . 76 ALA C C 178.0 0.1 1 753 . 76 ALA CA C 52.6 0.1 1 754 . 76 ALA CB C 19.7 0.1 1 755 . 76 ALA N N 123.01 0.1 1 756 . 77 ASN H H 7.79 0.02 1 757 . 77 ASN HA H 4.44 0.02 1 758 . 77 ASN HB2 H 3.03 0.02 2 759 . 77 ASN HB3 H 2.83 0.02 2 760 . 77 ASN HD21 H 6.74 0.02 2 761 . 77 ASN HD22 H 7.45 0.02 2 762 . 77 ASN C C 174.3 0.1 9 763 . 77 ASN CA C 54.9 0.1 1 764 . 77 ASN CB C 36.0 0.1 1 765 . 77 ASN CG C 178.0 0.1 1 766 . 77 ASN N N 115.57 0.1 1 767 . 77 ASN ND2 N 113.96 0.1 1 768 . 78 ALA H H 8.74 0.02 1 769 . 78 ALA HA H 4.22 0.02 1 770 . 78 ALA HB H 1.47 0.02 1 771 . 78 ALA C C 176.7 0.1 1 772 . 78 ALA CA C 53.2 0.1 1 773 . 78 ALA CB C 20.3 0.1 1 774 . 78 ALA N N 123.87 0.1 1 775 . 79 LYS H H 8.31 0.02 1 776 . 79 LYS HA H 5.61 0.02 1 777 . 79 LYS HB2 H 1.81 0.02 2 778 . 79 LYS HB3 H 1.73 0.02 2 779 . 79 LYS HG2 H 1.53 0.02 2 780 . 79 LYS HG3 H 1.26 0.02 2 781 . 79 LYS HD2 H 1.63 0.02 1 782 . 79 LYS HD3 H 1.63 0.02 1 783 . 79 LYS HE2 H 2.92 0.02 1 784 . 79 LYS HE3 H 2.92 0.02 1 785 . 79 LYS C C 177.2 0.1 1 786 . 79 LYS CA C 55.2 0.1 1 787 . 79 LYS CB C 35.0 0.1 1 788 . 79 LYS CG C 25.6 0.1 1 789 . 79 LYS CD C 29.6 0.1 1 790 . 79 LYS N N 119.78 0.1 1 791 . 80 VAL H H 8.95 0.02 1 792 . 80 VAL HA H 4.55 0.02 1 793 . 80 VAL HB H 1.89 0.02 1 794 . 80 VAL HG1 H 0.88 0.02 1 795 . 80 VAL HG2 H 0.88 0.02 1 796 . 80 VAL C C 173.0 0.1 1 797 . 80 VAL CA C 61.05 0.1 1 798 . 80 VAL CB C 35.7 0.1 1 799 . 80 VAL CG1 C 21.4 0.1 1 800 . 80 VAL CG2 C 21.4 0.1 1 801 . 80 VAL N N 121.21 0.1 1 802 . 81 LEU H H 8.40 0.02 1 803 . 81 LEU HA H 5.16 0.02 1 804 . 81 LEU HB2 H 1.63 0.02 2 805 . 81 LEU HB3 H 1.58 0.02 2 806 . 81 LEU HG H 1.49 0.02 1 807 . 81 LEU HD1 H 0.84 0.02 1 808 . 81 LEU HD2 H 0.84 0.02 1 809 . 81 LEU C C 176.3 0.1 1 810 . 81 LEU CA C 54.7 0.1 1 811 . 81 LEU CB C 44.2 0.1 1 812 . 81 LEU CG C 27.9 0.1 1 813 . 81 LEU CD1 C 25.0 0.1 1 814 . 81 LEU CD2 C 25.0 0.1 1 815 . 81 LEU N N 129.59 0.1 1 816 . 82 ILE H H 8.97 0.02 1 817 . 82 ILE HA H 4.54 0.02 1 818 . 82 ILE HB H 1.50 0.02 1 819 . 82 ILE HG12 H 1.36 0.02 2 820 . 82 ILE HG13 H 1.07 0.02 2 821 . 82 ILE HG2 H 0.74 0.02 1 822 . 82 ILE HD1 H 0.54 0.02 1 823 . 82 ILE C C 172.6 0.1 1 824 . 82 ILE CA C 59.4 0.1 1 825 . 82 ILE CB C 41.6 0.1 1 826 . 82 ILE CG1 C 27.9 0.1 1 827 . 82 ILE CG2 C 18.8 0.1 1 828 . 82 ILE CD1 C 14.0 0.1 1 829 . 82 ILE N N 125.0 0.1 1 830 . 83 GLU H H 8.95 0.02 1 831 . 83 GLU HA H 5.60 0.02 1 832 . 83 GLU HB2 H 1.82 0.02 1 833 . 83 GLU HB3 H 1.82 0.02 1 834 . 83 GLU HG2 H 2.18 0.02 2 835 . 83 GLU HG3 H 1.82 0.02 2 836 . 83 GLU C C 175.6 0.1 1 837 . 83 GLU CA C 53.9 0.1 1 838 . 83 GLU CB C 32.3 0.1 1 839 . 83 GLU CG C 36.2 0.1 1 840 . 83 GLU N N 127.51 0.1 1 841 . 84 LEU H H 9.30 0.02 1 842 . 84 LEU HA H 4.88 0.02 1 843 . 84 LEU HB2 H 1.51 0.02 2 844 . 84 LEU HB3 H 1.40 0.02 2 845 . 84 LEU HG H 0.56 0.02 4 846 . 84 LEU HD1 H 0.56 0.02 1 847 . 84 LEU HD2 H 0.56 0.02 1 848 . 84 LEU C C 173.0 0.1 1 849 . 84 LEU CA C 54.6 0.1 1 850 . 84 LEU CB C 46.2 0.1 1 851 . 84 LEU CG C 26.3 0.1 4 852 . 84 LEU CD1 C 26.3 0.1 1 853 . 84 LEU CD2 C 26.3 0.1 1 854 . 84 LEU N N 126.23 0.1 1 855 . 85 GLU H H 9.57 0.02 1 856 . 85 GLU HA H 4.89 0.02 1 857 . 85 GLU HB2 H 2.34 0.02 2 858 . 85 GLU HB3 H 1.52 0.02 2 859 . 85 GLU HG2 H 2.10 0.02 2 860 . 85 GLU HG3 H 1.85 0.02 2 861 . 85 GLU CA C 52.7 0.1 1 862 . 85 GLU CB C 31.6 0.1 1 863 . 85 GLU N N 125.27 0.1 1 864 . 86 PRO HA H 4.48 0.02 1 865 . 86 PRO HB2 H 2.30 0.02 2 866 . 86 PRO HB3 H 1.94 0.02 2 867 . 86 PRO HG2 H 2.05 0.02 2 868 . 86 PRO HG3 H 1.99 0.02 2 869 . 86 PRO HD2 H 3.86 0.02 2 870 . 86 PRO HD3 H 3.72 0.02 2 871 . 86 PRO CA C 63.1 0.4 1 872 . 86 PRO CB C 32.0 0.4 1 873 . 86 PRO CG C 27.5 0.4 1 874 . 86 PRO CD C 50.6 0.4 1 875 . 87 PRO HA H 4.61 0.02 1 876 . 87 PRO HB2 H 2.16 0.02 1 877 . 87 PRO HB3 H 2.16 0.02 1 878 . 87 PRO HG2 H 1.81 0.02 2 879 . 87 PRO HG3 H 1.71 0.02 2 880 . 87 PRO HD2 H 3.42 0.02 2 881 . 87 PRO HD3 H 3.22 0.02 2 882 . 87 PRO C C 176.6 0.1 9 883 . 87 PRO CA C 62.1 0.1 1 884 . 87 PRO CB C 32.4 0.1 1 885 . 87 PRO CG C 27.4 0.1 1 886 . 87 PRO CD C 49.0 0.4 1 887 . 88 PHE H H 8.38 0.02 1 888 . 88 PHE HA H 3.93 0.02 1 889 . 88 PHE HB2 H 3.05 0.02 2 890 . 88 PHE HB3 H 2.89 0.02 2 891 . 88 PHE HD1 H 7.24 0.02 1 892 . 88 PHE HD2 H 7.24 0.02 1 893 . 88 PHE C C 176.7 0.1 1 894 . 88 PHE CA C 61.8 0.1 1 895 . 88 PHE CB C 39.8 0.1 1 896 . 88 PHE N N 117.45 0.1 1 897 . 89 GLY H H 9.05 0.02 1 898 . 89 GLY HA2 H 4.38 0.02 2 899 . 89 GLY HA3 H 3.33 0.02 2 900 . 89 GLY C C 174.4 0.1 1 901 . 89 GLY CA C 44.2 0.1 1 902 . 89 GLY N N 110.99 0.1 1 903 . 90 ASP H H 9.07 0.02 1 904 . 90 ASP HA H 5.44 0.02 1 905 . 90 ASP HB2 H 2.78 0.02 2 906 . 90 ASP HB3 H 2.73 0.02 2 907 . 90 ASP C C 175.8 0.1 1 908 . 90 ASP CA C 55.2 0.02 1 909 . 90 ASP CB C 43.4 0.02 1 910 . 90 ASP N N 126.1 0.02 1 911 . 91 SER H H 9.15 0.02 1 912 . 91 SER HA H 4.72 0.02 1 913 . 91 SER HB2 H 3.88 0.02 1 914 . 91 SER HB3 H 3.88 0.02 1 915 . 91 SER C C 175.8 0.1 1 916 . 91 SER CA C 59.0 0.1 1 917 . 91 SER CB C 64.9 0.1 1 918 . 91 SER N N 116.65 0.1 1 919 . 92 TYR H H 9.26 0.02 1 920 . 92 TYR HA H 5.34 0.02 1 921 . 92 TYR HB2 H 2.73 0.02 2 922 . 92 TYR HB3 H 2.48 0.02 2 923 . 92 TYR HD1 H 6.84 0.02 1 924 . 92 TYR HD2 H 6.84 0.02 1 925 . 92 TYR C C 176.5 0.1 1 926 . 92 TYR CA C 57.3 0.1 1 927 . 92 TYR CB C 42.0 0.1 1 928 . 92 TYR N N 113.53 0.1 1 929 . 93 ILE H H 9.56 0.02 1 930 . 93 ILE HA H 4.55 0.02 1 931 . 93 ILE HB H 1.88 0.02 1 932 . 93 ILE HG12 H 1.70 0.02 1 933 . 93 ILE HG13 H 1.70 0.02 1 934 . 93 ILE HG2 H 0.81 0.02 1 935 . 93 ILE HD1 H 0.57 0.02 1 936 . 93 ILE C C 175.4 0.1 1 937 . 93 ILE CA C 62.0 0.02 1 938 . 93 ILE CB C 39.8 0.02 1 939 . 93 ILE CG1 C 28.2 0.02 1 940 . 93 ILE CG2 C 18.3 0.02 1 941 . 93 ILE CD1 C 14.5 0.02 1 942 . 93 ILE N N 126.32 0.02 1 943 . 94 VAL H H 8.96 0.02 1 944 . 94 VAL HA H 5.17 0.02 1 945 . 94 VAL HB H 1.88 0.02 1 946 . 94 VAL HG1 H 0.84 0.02 1 947 . 94 VAL HG2 H 0.84 0.02 1 948 . 94 VAL C C 175.2 0.1 1 949 . 94 VAL CA C 60.8 0.1 1 950 . 94 VAL CB C 34.8 0.1 1 951 . 94 VAL CG1 C 22.1 0.1 1 952 . 94 VAL CG2 C 22.1 0.1 1 953 . 94 VAL N N 125.96 0.1 1 954 . 95 VAL H H 8.71 0.02 1 955 . 95 VAL HA H 4.84 0.02 1 956 . 95 VAL HB H 1.73 0.02 1 957 . 95 VAL HG1 H 0.54 0.02 2 958 . 95 VAL HG2 H 0.18 0.02 2 959 . 95 VAL C C 176.0 0.1 1 960 . 95 VAL CA C 60.4 0.1 1 961 . 95 VAL CB C 33.5 0.1 1 962 . 95 VAL CG1 C 21.0 0.1 2 963 . 95 VAL CG2 C 22.4 0.1 2 964 . 95 VAL N N 125.28 0.1 1 965 . 96 GLY H H 8.32 0.02 1 966 . 96 GLY HA2 H 4.57 0.02 2 967 . 96 GLY HA3 H 3.77 0.02 2 968 . 96 GLY C C 172.4 0.1 1 969 . 96 GLY CA C 44.0 0.1 1 970 . 96 GLY N N 112.56 0.1 1 971 . 97 ARG H H 8.51 0.02 1 972 . 97 ARG HA H 4.81 0.02 1 973 . 97 ARG HB2 H 1.87 0.02 2 974 . 97 ARG HB3 H 1.76 0.02 2 975 . 97 ARG HG2 H 1.60 0.02 2 976 . 97 ARG HG3 H 1.48 0.02 2 977 . 97 ARG HD2 H 3.24 0.02 2 978 . 97 ARG HD3 H 3.20 0.02 2 979 . 97 ARG C C 176.3 0.1 1 980 . 97 ARG CA C 54.7 0.1 1 981 . 97 ARG CB C 34.4 0.1 1 982 . 97 ARG CG C 26.9 0.1 1 983 . 97 ARG N N 117.18 0.1 1 984 . 98 GLY H H 8.89 0.02 1 985 . 98 GLY HA2 H 4.00 0.02 1 986 . 98 GLY HA3 H 3.79 0.02 1 987 . 98 GLY CA C 46.6 0.1 1 988 . 98 GLY N N 110.83 0.1 1 989 . 99 GLU HA H 4.18 0.02 1 990 . 99 GLU HB2 H 2.16 0.02 2 991 . 99 GLU HB3 H 2.07 0.02 2 992 . 99 GLU HG2 H 2.38 0.02 1 993 . 99 GLU HG3 H 2.38 0.02 1 994 . 99 GLU C C 177.0 0.1 1 995 . 99 GLU CA C 58.8 0.1 1 996 . 99 GLU CB C 29.4 0.1 1 997 . 99 GLU CG C 36.7 0.1 1 998 . 100 GLN H H 7.80 0.02 1 999 . 100 GLN HA H 4.50 0.02 1 1000 . 100 GLN HB2 H 2.29 0.02 1 1001 . 100 GLN HB3 H 2.29 0.02 1 1002 . 100 GLN HG2 H 2.48 0.02 1 1003 . 100 GLN HG3 H 2.48 0.02 1 1004 . 100 GLN HE21 H 7.01 0.02 2 1005 . 100 GLN HE22 H 7.61 0.02 2 1006 . 100 GLN C C 175.5 0.1 1 1007 . 100 GLN CA C 56.0 0.1 1 1008 . 100 GLN CB C 28.8 0.1 1 1009 . 100 GLN CG C 34.6 0.1 1 1010 . 100 GLN CD C 180.1 0.1 1 1011 . 100 GLN N N 115.59 0.1 1 1012 . 100 GLN NE2 N 112.31 0.1 1 1013 . 101 GLN H H 7.24 0.02 1 1014 . 101 GLN HA H 4.47 0.02 1 1015 . 101 GLN HB2 H 1.90 0.02 2 1016 . 101 GLN HB3 H 1.75 0.02 2 1017 . 101 GLN HG2 H 2.13 0.02 2 1018 . 101 GLN HG3 H 2.06 0.02 2 1019 . 101 GLN HE21 H 6.59 0.02 2 1020 . 101 GLN HE22 H 7.61 0.02 2 1021 . 101 GLN C C 176.1 0.1 1 1022 . 101 GLN CA C 57.4 0.02 1 1023 . 101 GLN CB C 31.7 0.02 1 1024 . 101 GLN CG C 34.9 0.02 1 1025 . 101 GLN CD C 180.1 0.1 1 1026 . 101 GLN N N 121.94 0.1 1 1027 . 101 GLN NE2 N 110.71 0.1 1 1028 . 102 ILE H H 8.79 0.02 1 1029 . 102 ILE HA H 4.89 0.02 1 1030 . 102 ILE HB H 2.04 0.02 1 1031 . 102 ILE HG12 H 1.11 0.02 1 1032 . 102 ILE HG13 H 1.11 0.02 1 1033 . 102 ILE HG2 H 1.04 0.02 1 1034 . 102 ILE HD1 H 0.05 0.02 1 1035 . 102 ILE C C 174.6 0.1 1 1036 . 102 ILE CA C 60.6 0.1 1 1037 . 102 ILE CB C 41.1 0.1 1 1038 . 102 ILE CG1 C 26.0 0.1 1 1039 . 102 ILE CG2 C 18.0 0.1 1 1040 . 102 ILE CD1 C 12.2 0.1 1 1041 . 102 ILE N N 122.36 0.1 1 1042 . 103 ASN H H 9.07 0.02 1 1043 . 103 ASN HA H 6.39 0.02 1 1044 . 103 ASN HB2 H 2.61 0.02 2 1045 . 103 ASN HB3 H 2.56 0.02 2 1046 . 103 ASN HD21 H 6.71 0.02 2 1047 . 103 ASN HD22 H 7.72 0.02 2 1048 . 103 ASN C C 173.8 0.1 1 1049 . 103 ASN CA C 52.9 0.1 1 1050 . 103 ASN CB C 45.0 0.1 1 1051 . 103 ASN CG C 174.8 0.1 1 1052 . 103 ASN N N 116.82 0.1 1 1053 . 103 ASN ND2 N 115.11 0.1 1 1054 . 104 HIS H H 9.21 0.02 1 1055 . 104 HIS HA H 4.78 0.02 1 1056 . 104 HIS HB2 H 2.75 0.02 2 1057 . 104 HIS HB3 H 2.53 0.02 2 1058 . 104 HIS HD2 H 6.39 0.02 5 1059 . 104 HIS HE1 H 7.83 0.02 5 1060 . 104 HIS CA C 56.5 0.1 1 1061 . 104 HIS CB C 34.3 0.1 1 1062 . 104 HIS CD2 C 123.0 0.1 5 1063 . 104 HIS CE1 C 139.3 0.1 5 1064 . 104 HIS N N 120.55 0.1 1 1065 . 105 HIS HA H 4.35 0.02 1 1066 . 105 HIS HB2 H 3.02 0.02 2 1067 . 105 HIS HB3 H 2.89 0.02 2 1068 . 105 HIS HD2 H 6.70 0.02 5 1069 . 105 HIS HE1 H 7.77 0.02 5 1070 . 105 HIS C C 173.4 0.1 1 1071 . 105 HIS CA C 55.8 0.1 1 1072 . 105 HIS CB C 31.2 0.1 1 1073 . 105 HIS CD2 C 123.3 0.1 5 1074 . 105 HIS CE1 C 137.3 0.1 5 1075 . 106 TRP H H 8.73 0.02 1 1076 . 106 TRP HA H 4.45 0.02 1 1077 . 106 TRP HB2 H 2.75 0.02 1 1078 . 106 TRP HB3 H 2.75 0.02 1 1079 . 106 TRP HD1 H 6.87 0.02 1 1080 . 106 TRP HE1 H 10.10 0.02 1 1081 . 106 TRP HE3 H 7.57 0.02 4 1082 . 106 TRP HZ2 H 7.38 0.02 1 1083 . 106 TRP HZ3 H 7.10 0.02 4 1084 . 106 TRP HH2 H 6.97 0.02 4 1085 . 106 TRP C C 171.8 0.1 1 1086 . 106 TRP CA C 56.9 0.1 1 1087 . 106 TRP CB C 33.30 0.1 1 1088 . 106 TRP CD1 C 125.3 0.1 1 1089 . 106 TRP CE3 C 119.7 0.1 4 1090 . 106 TRP CZ2 C 115.1 0.1 1 1091 . 106 TRP CZ3 C 124.2 0.1 4 1092 . 106 TRP CH2 C 122.1 0.1 4 1093 . 106 TRP N N 129.50 0.1 1 1094 . 106 TRP NE1 N 128.93 0.1 1 1095 . 107 HIS H H 6.49 0.02 1 1096 . 107 HIS HA H 4.83 0.02 1 1097 . 107 HIS HB2 H 2.67 0.02 2 1098 . 107 HIS HB3 H 2.59 0.02 2 1099 . 107 HIS HD2 H 7.00 0.02 5 1100 . 107 HIS HE1 H 8.32 0.02 5 1101 . 107 HIS C C 171.8 0.1 1 1102 . 107 HIS CA C 54.9 0.1 1 1103 . 107 HIS CB C 31.3 0.1 1 1104 . 107 HIS CD2 C 120.8 0.1 5 1105 . 107 HIS CE1 C 136.9 0.1 5 1106 . 107 HIS N N 123.9 0.1 1 1107 . 108 LYS H H 7.92 0.02 1 1108 . 108 LYS HA H 4.53 0.02 1 1109 . 108 LYS HB2 H 2.07 0.02 1 1110 . 108 LYS HB3 H 2.07 0.02 1 1111 . 108 LYS HG2 H 1.38 0.02 4 1112 . 108 LYS HG3 H 1.38 0.02 4 1113 . 108 LYS CA C 54.8 0.1 1 1114 . 108 LYS CB C 35.3 0.1 1 1115 . 108 LYS N N 128.97 0.1 1 1116 . 110 GLY C C 174.0 0.1 1 1117 . 110 GLY CA C 45.6 0.1 1 1118 . 111 SER H H 8.17 0.02 1 1119 . 111 SER CA C 58.4 0.1 1 1120 . 111 SER CB C 64.3 0.1 1 1121 . 111 SER N N 115.14 0.1 1 1122 . 112 SER HA H 4.41 0.02 1 1123 . 112 SER HB2 H 3.88 0.02 1 1124 . 112 SER HB3 H 3.88 0.02 1 1125 . 112 SER C C 174.0 0.1 1 1126 . 112 SER CA C 58.6 0.1 1 1127 . 112 SER CB C 63.9 0.1 1 1128 . 113 ILE H H 8.02 0.02 1 1129 . 113 ILE HA H 4.21 0.02 1 1130 . 113 ILE HB H 1.90 0.02 1 1131 . 113 ILE HG12 H 1.47 0.02 1 1132 . 113 ILE HG13 H 1.19 0.02 1 1133 . 113 ILE HG2 H 0.92 0.02 1 1134 . 113 ILE HD1 H 0.87 0.02 1 1135 . 113 ILE C C 176.7 0.1 1 1136 . 113 ILE CA C 61.8 0.1 1 1137 . 113 ILE CB C 38.8 0.1 1 1138 . 113 ILE CG1 C 27.5 0.1 1 1139 . 113 ILE CG2 C 17.6 0.1 1 1140 . 113 ILE CD1 C 13.1 0.1 1 1141 . 113 ILE N N 122.0 0.1 1 1142 . 114 GLY H H 8.41 0.02 1 1143 . 114 GLY HA2 H 3.96 0.02 1 1144 . 114 GLY HA3 H 3.96 0.02 1 1145 . 114 GLY C C 173.2 0.1 1 1146 . 114 GLY CA C 45.6 0.1 1 1147 . 114 GLY N N 113.57 0.1 1 1148 . 115 LYS H H 7.77 0.02 1 1149 . 115 LYS HA H 4.21 0.02 1 1150 . 115 LYS HB2 H 1.86 0.02 2 1151 . 115 LYS HB3 H 1.72 0.02 2 1152 . 115 LYS HG2 H 1.37 0.02 1 1153 . 115 LYS HG3 H 1.37 0.02 1 1154 . 115 LYS HE2 H 3.00 0.02 1 1155 . 115 LYS HE3 H 3.00 0.02 1 1156 . 115 LYS CA C 57.8 0.1 1 1157 . 115 LYS CB C 33.9 0.1 1 1158 . 115 LYS CG C 24.9 0.1 1 1159 . 115 LYS N N 126.35 0.1 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 76,77 137,138,139,140,141,142 162,163 189,190 1081,1083,1084 1089,1091,1092 322,323,324 379,380 1111,1112 267,1058,1068,1099 268,1059,1069,1100 272,1062,1073,1104 273,1063,1074,1105 stop_ save_