data_6538 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for 2B4 ; _BMRB_accession_number 6538 _BMRB_flat_file_name bmr6538.str _Entry_type original _Submission_date 2005-03-07 _Accession_date 2005-03-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chemical Shift Assignments for D1 domain of 2B4' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ames James B. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 543 "13C chemical shifts" 437 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-05-27 original author . stop_ _Original_release_date 2005-05-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Structure of the Natural Killer Cell Receptor 2B4 (CD244): Implications for Ligand Recognition ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ames J. B. . 2 Vyas V. . . 3 Lusin J. D. . 4 Mariuzza R. . . stop_ _Journal_abbreviation Biochemistry. _Journal_volume 44 _Journal_issue 17 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6416 _Page_last 6423 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name '2B4 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 2B4_polypeptide $2B4_polypeptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details 'D1 domain of the Natural Killer Cell Receptor, 2B4' save_ ######################## # Monomeric polymers # ######################## save_2B4_polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'D1 domain of 2B4' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; DCPDSSEEVVGVSGKPVQLR PSNIQTKDVSVQWKKTEQGS HRKIEILNWYNDGPSWSNVS FSDIYGFDYGDFALSIKSAK LQDSGHYLLEITNTGGKVCN KNFQLLILD ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 CYS 3 PRO 4 ASP 5 SER 6 SER 7 GLU 8 GLU 9 VAL 10 VAL 11 GLY 12 VAL 13 SER 14 GLY 15 LYS 16 PRO 17 VAL 18 GLN 19 LEU 20 ARG 21 PRO 22 SER 23 ASN 24 ILE 25 GLN 26 THR 27 LYS 28 ASP 29 VAL 30 SER 31 VAL 32 GLN 33 TRP 34 LYS 35 LYS 36 THR 37 GLU 38 GLN 39 GLY 40 SER 41 HIS 42 ARG 43 LYS 44 ILE 45 GLU 46 ILE 47 LEU 48 ASN 49 TRP 50 TYR 51 ASN 52 ASP 53 GLY 54 PRO 55 SER 56 TRP 57 SER 58 ASN 59 VAL 60 SER 61 PHE 62 SER 63 ASP 64 ILE 65 TYR 66 GLY 67 PHE 68 ASP 69 TYR 70 GLY 71 ASP 72 PHE 73 ALA 74 LEU 75 SER 76 ILE 77 LYS 78 SER 79 ALA 80 LYS 81 LEU 82 GLN 83 ASP 84 SER 85 GLY 86 HIS 87 TYR 88 LEU 89 LEU 90 GLU 91 ILE 92 THR 93 ASN 94 THR 95 GLY 96 GLY 97 LYS 98 VAL 99 CYS 100 ASN 101 LYS 102 ASN 103 PHE 104 GLN 105 LEU 106 LEU 107 ILE 108 LEU 109 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 $2B4_polypeptide Mouse 10090 Eukaryota Metazoa Mus musculus 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 $2B4_polypeptide '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 $2B4_polypeptide 0.4 mM '[U-95% 13C; U-90% 15N]' 'sodium phosphate' 50 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _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_CBCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HNCOCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCACB _Sample_label . save_ save_HBHACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name HBHACONH _Sample_label . save_ save_15N-edited_NOESY_and_TOCSY-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY and TOCSY-HSQC' _Sample_label . save_ save_13C-edited_NOESY-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited NOESY-HSQC' _Sample_label . save_ save_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 0.001 M pH 7.2 0.2 pH temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 2B4_polypeptide _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ASP H H 8.43 0.02 1 2 1 1 ASP HA H 4.50 0.02 1 3 1 1 ASP HB2 H 2.53 0.02 2 4 1 1 ASP CA C 54.58 0.1 1 5 1 1 ASP CB C 42.06 0.1 1 6 1 1 ASP N N 121.45 0.1 1 7 2 2 CYS HA H 5.14 0.02 1 8 2 2 CYS HB2 H 2.97 0.02 2 9 2 2 CYS HB3 H 3.60 0.02 2 10 2 2 CYS CA C 51.77 0.1 1 11 2 2 CYS CB C 39.65 0.1 1 12 3 3 PRO HA H 4.70 0.02 1 13 3 3 PRO HB2 H 1.98 0.02 2 14 3 3 PRO HB3 H 2.25 0.02 2 15 3 3 PRO HG2 H 2.06 0.02 2 16 3 3 PRO HD2 H 3.63 0.02 2 17 3 3 PRO HD3 H 3.90 0.02 2 18 3 3 PRO C C 176.76 0.1 1 19 3 3 PRO CA C 62.04 0.1 1 20 3 3 PRO CB C 32.16 0.1 1 21 3 3 PRO CG C 26.67 0.1 1 22 3 3 PRO CD C 50.60 0.1 1 23 4 4 ASP H H 8.62 0.02 1 24 4 4 ASP HA H 5.21 0.02 1 25 4 4 ASP HB2 H 2.69 0.02 2 26 4 4 ASP HB3 H 2.76 0.02 2 27 4 4 ASP C C 176.98 0.1 1 28 4 4 ASP CA C 54.43 0.1 1 29 4 4 ASP CB C 40.58 0.1 1 30 4 4 ASP N N 123.91 0.1 1 31 5 5 SER H H 8.31 0.02 1 32 5 5 SER HA H 4.77 0.02 1 33 5 5 SER HB2 H 3.68 0.02 2 34 5 5 SER HB3 H 3.90 0.02 2 35 5 5 SER C C 173.78 0.1 1 36 5 5 SER CA C 57.68 0.1 1 37 5 5 SER CB C 66.55 0.1 1 38 5 5 SER N N 114.50 0.1 1 39 6 6 SER H H 8.55 0.02 1 40 6 6 SER HA H 5.06 0.02 1 41 6 6 SER HB2 H 3.66 0.02 2 42 6 6 SER HB3 H 3.74 0.02 2 43 6 6 SER C C 172.96 0.1 1 44 6 6 SER CA C 57.52 0.1 1 45 6 6 SER CB C 64.52 0.1 1 46 6 6 SER N N 117.85 0.1 1 47 7 7 GLU H H 7.92 0.02 1 48 7 7 GLU HA H 4.76 0.02 1 49 7 7 GLU HB2 H 1.83 0.02 2 50 7 7 GLU HB3 H 1.98 0.02 2 51 7 7 GLU HG2 H 2.02 0.02 2 52 7 7 GLU C C 174.45 0.1 1 53 7 7 GLU CA C 54.84 0.1 1 54 7 7 GLU CB C 33.89 0.1 1 55 7 7 GLU CG C 36.30 0.1 1 56 7 7 GLU N N 124.14 0.1 1 57 8 8 GLU H H 8.83 0.02 1 58 8 8 GLU HA H 5.15 0.02 1 59 8 8 GLU HB2 H 2.00 0.02 2 60 8 8 GLU HB3 H 2.09 0.02 2 61 8 8 GLU HG2 H 2.20 0.02 2 62 8 8 GLU HG3 H 2.30 0.02 2 63 8 8 GLU C C 175.86 0.1 1 64 8 8 GLU CA C 55.53 0.1 1 65 8 8 GLU CB C 31.61 0.1 1 66 8 8 GLU CG C 37.03 0.1 1 67 8 8 GLU N N 123.71 0.1 1 68 9 9 VAL H H 9.10 0.02 1 69 9 9 VAL HA H 4.40 0.02 1 70 9 9 VAL HB H 1.73 0.02 1 71 9 9 VAL HG1 H 0.84 0.02 2 72 9 9 VAL HG2 H 1.15 0.02 2 73 9 9 VAL C C 173.61 0.2 1 74 9 9 VAL CA C 61.42 0.1 1 75 9 9 VAL CB C 35.77 0.1 1 76 9 9 VAL CG1 C 21.66 0.1 1 77 9 9 VAL CG2 C 21.98 0.1 1 78 9 9 VAL N N 126.39 0.1 1 79 10 10 VAL H H 8.60 0.02 1 80 10 10 VAL HA H 5.29 0.02 1 81 10 10 VAL HB H 1.94 0.02 1 82 10 10 VAL HG1 H 0.87 0.02 2 83 10 10 VAL HG2 H 0.95 0.02 2 84 10 10 VAL C C 176.19 0.1 1 85 10 10 VAL CA C 60.43 0.1 1 86 10 10 VAL CB C 34.05 0.1 1 87 10 10 VAL CG1 C 20.91 0.1 1 88 10 10 VAL CG2 C 21.21 0.1 1 89 10 10 VAL N N 127.37 0.1 1 90 11 11 GLY H H 8.97 0.02 1 91 11 11 GLY HA2 H 3.36 0.02 2 92 11 11 GLY HA3 H 4.64 0.02 2 93 11 11 GLY C C 171.11 0.1 1 94 11 11 GLY CA C 43.70 0.1 1 95 11 11 GLY N N 113.74 0.1 1 96 12 12 VAL H H 8.04 0.02 1 97 12 12 VAL HA H 4.75 0.02 1 98 12 12 VAL HB H 1.81 0.02 1 99 12 12 VAL HG1 H 0.90 0.02 2 100 12 12 VAL HG2 H 0.95 0.02 2 101 12 12 VAL C C 175.54 0.1 1 102 12 12 VAL CA C 60.31 0.1 1 103 12 12 VAL CB C 34.91 0.1 1 104 12 12 VAL CG1 C 21.76 0.1 1 105 12 12 VAL CG2 C 21.18 0.1 1 106 12 12 VAL N N 117.92 0.1 1 107 13 13 SER H H 8.51 0.02 1 108 13 13 SER HA H 3.76 0.02 1 109 13 13 SER HB2 H 3.78 0.02 2 110 13 13 SER C C 175.67 0.1 1 111 13 13 SER CA C 59.41 0.1 1 112 13 13 SER CB C 63.24 0.1 1 113 13 13 SER N N 120.44 0.1 1 114 14 14 GLY H H 9.74 0.02 1 115 14 14 GLY HA2 H 3.58 0.02 2 116 14 14 GLY HA3 H 4.18 0.02 2 117 14 14 GLY C C 173.88 0.1 1 118 14 14 GLY CA C 45.03 0.1 1 119 14 14 GLY N N 112.44 0.1 1 120 15 15 LYS H H 7.82 0.02 1 121 15 15 LYS HA H 4.97 0.02 1 122 15 15 LYS HB2 H 1.89 0.02 2 123 15 15 LYS HG2 H 1.37 0.02 2 124 15 15 LYS HG3 H 1.31 0.02 2 125 15 15 LYS HD2 H 1.60 0.02 2 126 15 15 LYS HD3 H 1.71 0.02 2 127 15 15 LYS HE2 H 2.98 0.02 2 128 15 15 LYS CA C 53.03 0.1 1 129 15 15 LYS CB C 33.26 0.1 1 130 15 15 LYS CG C 25.22 0.1 1 131 15 15 LYS CD C 28.60 0.1 1 132 15 15 LYS CE C 42.78 0.1 1 133 15 15 LYS N N 120.41 0.1 1 134 16 16 PRO HA H 4.95 0.02 1 135 16 16 PRO HB2 H 1.68 0.02 2 136 16 16 PRO HB3 H 2.34 0.02 2 137 16 16 PRO HG2 H 2.02 0.02 2 138 16 16 PRO HG3 H 2.08 0.02 2 139 16 16 PRO HD2 H 3.63 0.02 2 140 16 16 PRO HD3 H 3.86 0.02 2 141 16 16 PRO C C 177.93 0.1 1 142 16 16 PRO CA C 62.14 0.1 1 143 16 16 PRO CB C 32.54 0.1 1 144 16 16 PRO CG C 27.30 0.1 1 145 16 16 PRO CD C 50.61 0.1 1 146 17 17 VAL H H 8.39 0.02 1 147 17 17 VAL HA H 4.31 0.02 1 148 17 17 VAL HB H 1.87 0.02 1 149 17 17 VAL HG1 H 0.80 0.02 2 150 17 17 VAL HG2 H 0.68 0.02 2 151 17 17 VAL C C 172.87 0.1 1 152 17 17 VAL CA C 60.72 0.1 1 153 17 17 VAL CB C 35.27 0.1 1 154 17 17 VAL CG1 C 22.10 0.1 1 155 17 17 VAL CG2 C 20.79 0.1 1 156 17 17 VAL N N 119.99 0.1 1 157 18 18 GLN H H 8.24 0.02 1 158 18 18 GLN HA H 4.72 0.02 1 159 18 18 GLN HB2 H 1.62 0.02 2 160 18 18 GLN HB3 H 1.79 0.02 2 161 18 18 GLN HG2 H 2.01 0.02 2 162 18 18 GLN C C 173.64 0.1 1 163 18 18 GLN CA C 54.71 0.1 1 164 18 18 GLN CB C 31.41 0.1 1 165 18 18 GLN CG C 34.10 0.1 1 166 18 18 GLN N N 124.48 0.1 1 167 19 19 LEU H H 8.83 0.02 1 168 19 19 LEU HA H 4.03 0.02 1 169 19 19 LEU HB2 H 0.30 0.02 2 170 19 19 LEU HB3 H 1.37 0.02 2 171 19 19 LEU HG H 0.92 0.02 1 172 19 19 LEU HD1 H 0.08 0.02 2 173 19 19 LEU HD2 H 0.30 0.02 2 174 19 19 LEU C C 173.34 0.1 1 175 19 19 LEU CA C 52.94 0.1 1 176 19 19 LEU CB C 39.59 0.1 1 177 19 19 LEU CG C 26.37 0.1 1 178 19 19 LEU CD1 C 25.76 0.1 1 179 19 19 LEU CD2 C 23.89 0.1 1 180 19 19 LEU N N 126.20 0.1 1 181 20 20 ARG H H 8.27 0.02 1 182 20 20 ARG HA H 4.77 0.02 1 183 20 20 ARG HB2 H 1.37 0.02 2 184 20 20 ARG HB3 H 1.82 0.02 2 185 20 20 ARG HG2 H 1.43 0.02 2 186 20 20 ARG HD2 H 3.07 0.02 2 187 20 20 ARG HD3 H 3.12 0.02 2 188 20 20 ARG CA C 52.24 0.1 1 189 20 20 ARG CB C 32.32 0.1 1 190 20 20 ARG CG C 27.60 0.1 1 191 20 20 ARG CD C 43.29 0.1 1 192 20 20 ARG N N 123.19 0.1 1 193 21 21 PRO HA H 5.00 0.02 1 194 21 21 PRO HB2 H 1.99 0.02 2 195 21 21 PRO HB3 H 2.07 0.02 2 196 21 21 PRO HG2 H 2.08 0.02 2 197 21 21 PRO HG3 H 2.34 0.02 2 198 21 21 PRO HD2 H 3.81 0.02 2 199 21 21 PRO HD3 H 4.08 0.02 2 200 21 21 PRO C C 174.74 0.1 1 201 21 21 PRO CA C 62.04 0.1 1 202 21 21 PRO CB C 33.57 0.1 1 203 21 21 PRO CG C 27.46 0.1 1 204 21 21 PRO CD C 50.71 0.1 1 205 22 22 SER H H 8.53 0.02 1 206 22 22 SER HA H 4.62 0.02 1 207 22 22 SER HB2 H 3.80 0.02 2 208 22 22 SER C C 173.19 0.1 1 209 22 22 SER CA C 56.75 0.1 1 210 22 22 SER CB C 65.78 0.1 1 211 22 22 SER N N 115.60 0.1 1 212 23 23 ASN H H 8.85 0.02 1 213 23 23 ASN HA H 4.30 0.02 1 214 23 23 ASN HB2 H 2.75 0.02 2 215 23 23 ASN C C 174.55 0.1 1 216 23 23 ASN CA C 54.23 0.1 1 217 23 23 ASN CB C 37.37 0.1 1 218 23 23 ASN N N 117.68 0.1 1 219 24 24 ILE H H 8.04 0.02 1 220 24 24 ILE HA H 4.64 0.02 1 221 24 24 ILE HB H 1.64 0.02 1 222 24 24 ILE HG12 H 0.84 0.02 2 223 24 24 ILE HG13 H 1.08 0.02 2 224 24 24 ILE HG2 H 0.72 0.02 1 225 24 24 ILE HD1 H 0.46 0.02 1 226 24 24 ILE CA C 59.50 0.1 1 227 24 24 ILE CB C 41.45 0.1 1 228 24 24 ILE CG1 C 25.80 0.1 1 229 24 24 ILE CG2 C 19.25 0.1 1 230 24 24 ILE CD1 C 14.64 0.1 1 231 24 24 ILE N N 113.28 0.1 1 232 25 25 GLN HA H 4.50 0.02 1 233 25 25 GLN HB2 H 1.89 0.02 2 234 25 25 GLN HB3 H 2.02 0.02 2 235 25 25 GLN HG2 H 2.34 0.02 2 236 25 25 GLN C C 174.73 0.1 1 237 25 25 GLN CA C 54.84 0.1 1 238 25 25 GLN CB C 30.79 0.1 1 239 25 25 GLN CG C 33.88 0.1 1 240 26 26 THR H H 7.96 0.02 1 241 26 26 THR HA H 4.54 0.02 1 242 26 26 THR HB H 4.18 0.02 1 243 26 26 THR HG2 H 0.57 0.02 1 244 26 26 THR C C 174.67 0.1 1 245 26 26 THR CA C 61.12 0.1 1 246 26 26 THR CB C 69.79 0.1 1 247 26 26 THR CG2 C 20.88 0.1 1 248 26 26 THR N N 108.84 0.1 1 249 27 27 LYS H H 7.80 0.02 1 250 27 27 LYS HA H 4.55 0.02 1 251 27 27 LYS HB2 H 1.81 0.02 2 252 27 27 LYS HG2 H 1.38 0.02 2 253 27 27 LYS HD2 H 1.68 0.02 2 254 27 27 LYS HD3 H 1.75 0.02 2 255 27 27 LYS HE2 H 2.97 0.02 2 256 27 27 LYS C C 175.33 0.1 1 257 27 27 LYS CA C 55.61 0.1 1 258 27 27 LYS CB C 33.43 0.1 1 259 27 27 LYS CG C 24.66 0.1 1 260 27 27 LYS CD C 29.16 0.1 1 261 27 27 LYS CE C 42.18 0.1 1 262 27 27 LYS N N 123.69 0.1 1 263 28 28 ASP H H 9.04 0.02 1 264 28 28 ASP HA H 4.40 0.02 1 265 28 28 ASP HB2 H 2.78 0.02 2 266 28 28 ASP HB3 H 2.91 0.02 2 267 28 28 ASP C C 175.08 0.1 1 268 28 28 ASP CA C 55.49 0.1 1 269 28 28 ASP CB C 39.23 0.1 1 270 28 28 ASP N N 123.04 0.1 1 271 29 29 VAL H H 7.43 0.02 1 272 29 29 VAL HA H 5.06 0.02 1 273 29 29 VAL HB H 2.10 0.02 1 274 29 29 VAL HG1 H 0.70 0.02 2 275 29 29 VAL C C 174.81 0.1 1 276 29 29 VAL CA C 58.81 0.1 1 277 29 29 VAL CB C 35.54 0.1 1 278 29 29 VAL CG1 C 21.40 0.1 2 279 29 29 VAL N N 108.51 0.1 1 280 30 30 SER H H 8.84 0.02 1 281 30 30 SER HA H 4.43 0.02 1 282 30 30 SER HB2 H 3.43 0.02 2 283 30 30 SER C C 173.10 0.1 1 284 30 30 SER CA C 56.80 0.1 1 285 30 30 SER CB C 64.99 0.1 1 286 30 30 SER N N 116.42 0.1 1 287 31 31 VAL H H 7.71 0.02 1 288 31 31 VAL HA H 4.88 0.02 1 289 31 31 VAL HB H 1.64 0.02 1 290 31 31 VAL HG1 H 0.22 0.02 2 291 31 31 VAL HG2 H 0.26 0.02 2 292 31 31 VAL C C 174.29 0.1 1 293 31 31 VAL CA C 59.91 0.1 1 294 31 31 VAL CB C 35.82 0.1 1 295 31 31 VAL CG1 C 20.46 0.1 1 296 31 31 VAL CG2 C 21.37 0.1 1 297 31 31 VAL N N 118.40 0.1 1 298 32 32 GLN H H 8.09 0.02 1 299 32 32 GLN HA H 5.05 0.02 1 300 32 32 GLN HB2 H 1.96 0.02 2 301 32 32 GLN HB3 H 2.10 0.02 2 302 32 32 GLN HG2 H 2.36 0.02 2 303 32 32 GLN C C 174.78 0.1 1 304 32 32 GLN CA C 55.08 0.1 1 305 32 32 GLN CB C 34.51 0.1 1 306 32 32 GLN CG C 34.88 0.1 1 307 32 32 GLN N N 120.66 0.1 1 308 33 33 TRP H H 8.53 0.02 1 309 33 33 TRP HA H 5.73 0.02 1 310 33 33 TRP HB2 H 2.78 0.02 2 311 33 33 TRP HB3 H 3.04 0.02 2 312 33 33 TRP HD1 H 6.67 0.02 1 313 33 33 TRP HE1 H 10.27 0.02 1 314 33 33 TRP HE3 H 7.55 0.02 1 315 33 33 TRP HZ2 H 7.73 0.02 1 316 33 33 TRP HZ3 H 6.79 0.02 1 317 33 33 TRP HH2 H 6.54 0.02 1 318 33 33 TRP C C 176.92 0.1 1 319 33 33 TRP CA C 56.76 0.1 1 320 33 33 TRP CB C 33.82 0.1 1 321 33 33 TRP CD1 C 123.33 0.1 1 322 33 33 TRP CE3 C 120.0 0.1 1 323 33 33 TRP CZ2 C 116.26 0.1 1 324 33 33 TRP CZ3 C 121.67 0.1 1 325 33 33 TRP CH2 C 126.25 0.1 1 326 33 33 TRP N N 121.84 0.1 1 327 34 34 LYS H H 9.94 0.02 1 328 34 34 LYS HA H 5.29 0.02 1 329 34 34 LYS HB2 H 1.63 0.02 2 330 34 34 LYS HB3 H 1.80 0.02 2 331 34 34 LYS HG2 H 1.36 0.02 2 332 34 34 LYS HD2 H 1.44 0.02 2 333 34 34 LYS HD3 H 1.36 0.02 2 334 34 34 LYS HE2 H 2.66 0.02 2 335 34 34 LYS HE3 H 2.86 0.02 2 336 34 34 LYS C C 173.89 0.1 1 337 34 34 LYS CA C 54.86 0.1 1 338 34 34 LYS CB C 38.40 0.1 1 339 34 34 LYS CG C 25.92 0.1 1 340 34 34 LYS CD C 30.22 0.1 1 341 34 34 LYS CE C 42.34 0.1 1 342 34 34 LYS N N 123.12 0.1 1 343 35 35 LYS H H 9.03 0.02 1 344 35 35 LYS HA H 5.04 0.02 1 345 35 35 LYS HB2 H 1.28 0.02 2 346 35 35 LYS HB3 H 1.34 0.02 2 347 35 35 LYS HG2 H 0.48 0.02 2 348 35 35 LYS HG3 H 1.07 0.02 2 349 35 35 LYS HD2 H 1.39 0.02 2 350 35 35 LYS HE2 H 2.72 0.02 2 351 35 35 LYS HE3 H 2.69 0.02 2 352 35 35 LYS C C 175.05 0.1 1 353 35 35 LYS CA C 54.29 0.1 1 354 35 35 LYS CB C 36.15 0.1 1 355 35 35 LYS CG C 24.60 0.1 1 356 35 35 LYS CD C 29.36 0.1 1 357 35 35 LYS CE C 42.85 0.1 1 358 35 35 LYS N N 119.23 0.1 1 359 36 36 THR H H 8.63 0.02 1 360 36 36 THR HA H 4.65 0.02 1 361 36 36 THR HB H 4.18 0.02 1 362 36 36 THR HG2 H 1.13 0.02 1 363 36 36 THR C C 174.92 0.1 1 364 36 36 THR CA C 62.22 0.1 1 365 36 36 THR CB C 68.66 0.1 1 366 36 36 THR CG2 C 22.27 0.1 1 367 36 36 THR N N 120.47 0.1 1 368 37 37 GLU H H 9.12 0.02 1 369 37 37 GLU HA H 4.26 0.02 1 370 37 37 GLU HB2 H 1.88 0.02 2 371 37 37 GLU HB3 H 2.12 0.02 2 372 37 37 GLU HG2 H 2.27 0.02 2 373 37 37 GLU HG3 H 2.34 0.02 2 374 37 37 GLU C C 176.10 0.1 1 375 37 37 GLU CA C 56.40 0.1 1 376 37 37 GLU CB C 30.96 0.1 1 377 37 37 GLU CG C 36.83 0.1 1 378 37 37 GLU N N 129.36 0.1 1 379 38 38 GLN H H 8.77 0.02 1 380 38 38 GLN HA H 4.10 0.02 1 381 38 38 GLN HB2 H 2.07 0.02 2 382 38 38 GLN HG2 H 2.46 0.02 2 383 38 38 GLN CA C 57.45 0.02 1 384 38 38 GLN CB C 28.72 0.02 1 385 38 38 GLN CG C 33.85 0.02 1 386 38 38 GLN N N 125.33 0.1 1 387 39 39 GLY H H 8.36 0.02 1 388 39 39 GLY HA2 H 3.62 0.02 2 389 39 39 GLY HA3 H 4.17 0.02 2 390 39 39 GLY C C 174.24 0.1 1 391 39 39 GLY CA C 46.20 0.1 1 392 39 39 GLY N N 107.53 0.1 1 393 40 40 SER H H 7.95 0.02 1 394 40 40 SER HA H 4.50 0.02 1 395 40 40 SER HB2 H 3.81 0.02 2 396 40 40 SER HB3 H 3.91 0.02 2 397 40 40 SER C C 173.63 0.1 1 398 40 40 SER CA C 56.79 0.1 1 399 40 40 SER CB C 64.67 0.1 1 400 40 40 SER N N 115.98 0.1 1 401 41 41 HIS H H 8.76 0.02 1 402 41 41 HIS HA H 4.55 0.02 1 403 41 41 HIS HB2 H 3.20 0.02 2 404 41 41 HIS HB3 H 3.25 0.02 2 405 41 41 HIS HD2 H 7.02 0.02 1 406 41 41 HIS C C 175.27 0.1 1 407 41 41 HIS CA C 56.62 0.1 1 408 41 41 HIS CB C 29.46 0.1 1 409 41 41 HIS CD2 C 119.38 0.1 1 410 41 41 HIS N N 120.25 0.1 1 411 42 42 ARG H H 8.11 0.02 1 412 42 42 ARG HA H 4.23 0.02 1 413 42 42 ARG HB2 H 1.72 0.02 2 414 42 42 ARG HG2 H 1.50 0.02 2 415 42 42 ARG HG3 H 1.56 0.02 2 416 42 42 ARG HD2 H 3.20 0.02 2 417 42 42 ARG C C 175.34 0.1 1 418 42 42 ARG CA C 56.69 0.1 1 419 42 42 ARG CB C 31.34 0.1 1 420 42 42 ARG CG C 27.39 0.1 1 421 42 42 ARG CD C 43.53 0.1 1 422 42 42 ARG N N 121.65 0.1 1 423 43 43 LYS H H 8.61 0.02 1 424 43 43 LYS HA H 4.80 0.02 1 425 43 43 LYS HB2 H 1.49 0.02 2 426 43 43 LYS HB3 H 1.84 0.02 2 427 43 43 LYS HG2 H 1.40 0.02 2 428 43 43 LYS HD2 H 1.58 0.02 2 429 43 43 LYS HE2 H 2.94 0.02 2 430 43 43 LYS C C 176.21 0.1 1 431 43 43 LYS CA C 55.42 0.1 1 432 43 43 LYS CB C 33.83 0.1 1 433 43 43 LYS CG C 25.10 0.1 1 434 43 43 LYS CD C 29.86 0.1 1 435 43 43 LYS CE C 42.08 0.1 1 436 43 43 LYS N N 123.41 0.1 1 437 44 44 ILE H H 9.39 0.02 1 438 44 44 ILE HA H 4.31 0.02 1 439 44 44 ILE HB H 1.88 0.02 1 440 44 44 ILE HG12 H 1.17 0.02 2 441 44 44 ILE HG13 H 1.50 0.02 2 442 44 44 ILE HG2 H 1.00 0.02 1 443 44 44 ILE HD1 H 0.85 0.02 1 444 44 44 ILE C C 175.96 0.1 1 445 44 44 ILE CA C 59.82 0.1 1 446 44 44 ILE CB C 40.00 0.1 1 447 44 44 ILE CG1 C 27.30 0.1 1 448 44 44 ILE CG2 C 17.00 0.1 1 449 44 44 ILE CD1 C 13.23 0.1 1 450 44 44 ILE N N 125.24 0.1 1 451 45 45 GLU H H 8.76 0.02 1 452 45 45 GLU HA H 4.23 0.02 1 453 45 45 GLU HB2 H 2.07 0.02 2 454 45 45 GLU HB3 H 2.11 0.02 2 455 45 45 GLU HG2 H 2.25 0.2 2 456 45 45 GLU C C 176.00 0.1 1 457 45 45 GLU CA C 57.75 0.1 1 458 45 45 GLU CB C 30.47 0.1 1 459 45 45 GLU CG C 37.07 0.1 1 460 45 45 GLU N N 126.77 0.1 1 461 46 46 ILE H H 8.90 0.02 1 462 46 46 ILE HA H 4.54 0.02 1 463 46 46 ILE HB H 1.43 0.02 1 464 46 46 ILE HG12 H 0.60 0.02 2 465 46 46 ILE HG13 H 1.53 0.02 2 466 46 46 ILE HG2 H 0.53 0.02 1 467 46 46 ILE HD1 H 0.46 0.02 1 468 46 46 ILE C C 175.25 0.1 1 469 46 46 ILE CA C 63.14 0.1 1 470 46 46 ILE CB C 39.92 0.1 1 471 46 46 ILE CG1 C 27.43 0.1 1 472 46 46 ILE CG2 C 17.50 0.1 1 473 46 46 ILE CD1 C 13.44 0.1 1 474 46 46 ILE N N 124.35 0.1 1 475 47 47 LEU H H 7.58 0.02 1 476 47 47 LEU HA H 4.95 0.02 1 477 47 47 LEU HB2 H 0.99 0.02 2 478 47 47 LEU HB3 H 1.22 0.02 2 479 47 47 LEU HG H 1.00 0.02 1 480 47 47 LEU HD1 H 0.58 0.02 2 481 47 47 LEU HD2 H 0.27 0.02 2 482 47 47 LEU C C 174.23 0.1 1 483 47 47 LEU CA C 54.18 0.1 1 484 47 47 LEU CB C 44.95 0.1 1 485 47 47 LEU CG C 25.80 0.1 1 486 47 47 LEU CD1 C 24.15 0.1 1 487 47 47 LEU CD2 C 25.80 0.1 1 488 47 47 LEU N N 116.42 0.1 1 489 48 48 ASN H H 8.42 0.02 1 490 48 48 ASN HA H 5.30 0.02 1 491 48 48 ASN HB2 H 2.55 0.02 2 492 48 48 ASN C C 172.91 0.1 1 493 48 48 ASN CA C 52.02 0.1 1 494 48 48 ASN CB C 42.55 0.1 1 495 48 48 ASN N N 121.05 0.1 1 496 49 49 TRP H H 8.87 0.02 1 497 49 49 TRP HA H 4.71 0.02 1 498 49 49 TRP HB2 H 2.55 0.02 2 499 49 49 TRP HB3 H 2.92 0.02 2 500 49 49 TRP HD1 H 6.80 0.02 1 501 49 49 TRP HE1 H 10.07 0.02 1 502 49 49 TRP HE3 H 7.24 0.02 1 503 49 49 TRP HZ2 H 7.49 0.02 1 504 49 49 TRP HZ3 H 6.66 0.02 1 505 49 49 TRP HH2 H 7.42 0.02 1 506 49 49 TRP C C 173.90 0.02 1 507 49 49 TRP CA C 56.89 0.02 1 508 49 49 TRP CB C 31.39 0.02 1 509 49 49 TRP CD1 C 125.41 0.1 1 510 49 49 TRP CE3 C 120.0 0.1 1 511 49 49 TRP CZ2 C 114.59 0.1 1 512 49 49 TRP CZ3 C 122.08 0.1 1 513 49 49 TRP CH2 C 125.21 0.1 1 514 49 49 TRP N N 123.47 0.1 1 515 50 50 TYR H H 8.24 0.02 1 516 50 50 TYR HA H 4.47 0.02 1 517 50 50 TYR HB2 H 2.82 0.02 2 518 50 50 TYR HB3 H 2.89 0.02 2 519 50 50 TYR HD1 H 7.02 0.02 3 520 50 50 TYR HE1 H 6.69 0.02 3 521 50 50 TYR C C 174.52 0.1 1 522 50 50 TYR CA C 56.79 0.1 1 523 50 50 TYR CB C 39.30 0.1 1 524 50 50 TYR CD1 C 133.30 0.1 3 525 50 50 TYR CE1 C 117.90 0.1 3 526 50 50 TYR N N 126.62 0.1 1 527 51 51 ASN H H 7.54 0.02 1 528 51 51 ASN HA H 4.17 0.02 1 529 51 51 ASN HB2 H 2.48 0.02 2 530 51 51 ASN HB3 H 2.64 0.02 2 531 51 51 ASN C C 174.26 0.1 1 532 51 51 ASN CA C 54.41 0.1 1 533 51 51 ASN CB C 38.52 0.1 1 534 51 51 ASN N N 118.10 0.1 1 535 52 52 ASP H H 8.31 0.02 1 536 52 52 ASP HA H 4.47 0.02 1 537 52 52 ASP HB2 H 2.61 0.02 2 538 52 52 ASP HB3 H 2.80 0.02 2 539 52 52 ASP C C 175.39 0.1 1 540 52 52 ASP CA C 54.80 0.1 1 541 52 52 ASP CB C 40.45 0.1 1 542 52 52 ASP N N 117.22 0.1 1 543 53 53 GLY H H 7.60 0.02 1 544 53 53 GLY HA2 H 3.89 0.02 2 545 53 53 GLY CA C 44.34 0.1 1 546 53 53 GLY N N 108.00 0.1 1 547 54 54 PRO HA H 4.40 0.02 1 548 54 54 PRO HB2 H 1.08 0.02 2 549 54 54 PRO HB3 H 1.39 0.02 2 550 54 54 PRO HG2 H 1.62 0.02 2 551 54 54 PRO HG3 H 1.91 0.02 2 552 54 54 PRO HD2 H 3.20 0.02 2 553 54 54 PRO HD3 H 3.63 0.02 2 554 54 54 PRO C C 176.38 0.1 1 555 54 54 PRO CA C 62.50 0.1 1 556 54 54 PRO CB C 32.08 0.1 1 557 54 54 PRO CG C 26.58 0.1 1 558 54 54 PRO CD C 49.28 0.1 1 559 55 55 SER H H 8.66 0.02 1 560 55 55 SER HA H 4.63 0.02 1 561 55 55 SER HB2 H 3.71 0.02 2 562 55 55 SER C C 174.41 0.1 1 563 55 55 SER CA C 56.64 0.1 1 564 55 55 SER CB C 63.93 0.1 1 565 55 55 SER N N 117.30 0.1 1 566 56 56 TRP H H 8.54 0.02 1 567 56 56 TRP HA H 4.95 0.02 1 568 56 56 TRP HB2 H 3.10 0.02 2 569 56 56 TRP HB3 H 3.53 0.02 2 570 56 56 TRP HD1 H 7.47 0.02 1 571 56 56 TRP HE1 H 10.37 0.02 1 572 56 56 TRP HE3 H 7.90 0.02 1 573 56 56 TRP HZ2 H 7.51 0.02 1 574 56 56 TRP HZ3 H 6.62 0.02 1 575 56 56 TRP HH2 H 6.63 0.02 1 576 56 56 TRP C C 178.69 0.1 1 577 56 56 TRP CA C 56.86 0.1 1 578 56 56 TRP CB C 31.36 0.1 1 579 56 56 TRP CD1 C 127.70 0.1 1 580 56 56 TRP CE3 C 120.40 0.1 1 581 56 56 TRP CZ2 C 114.18 0.1 1 582 56 56 TRP CZ3 C 122.29 0.1 1 583 56 56 TRP CH2 C 124.79 0.1 1 584 56 56 TRP N N 128.48 0.1 1 585 57 57 SER H H 8.89 0.02 1 586 57 57 SER HA H 4.19 0.02 1 587 57 57 SER HB2 H 3.83 0.02 2 588 57 57 SER C C 173.49 0.1 1 589 57 57 SER CA C 61.22 0.1 1 590 57 57 SER CB C 63.20 0.1 1 591 57 57 SER N N 119.17 0.1 1 592 58 58 ASN H H 6.86 0.02 1 593 58 58 ASN HA H 4.68 0.02 1 594 58 58 ASN HB2 H 1.22 0.02 2 595 58 58 ASN HB3 H 2.03 0.02 2 596 58 58 ASN C C 176.07 0.1 1 597 58 58 ASN CA C 51.69 0.1 1 598 58 58 ASN CB C 40.58 0.1 1 599 58 58 ASN N N 115.59 0.1 1 600 59 59 VAL H H 8.77 0.02 1 601 59 59 VAL HA H 3.91 0.02 1 602 59 59 VAL HB H 2.18 0.02 1 603 59 59 VAL HG1 H 1.00 0.02 2 604 59 59 VAL C C 177.53 0.1 1 605 59 59 VAL CA C 65.22 0.1 1 606 59 59 VAL CB C 31.68 0.1 1 607 59 59 VAL CG1 C 20.53 0.1 2 608 59 59 VAL N N 124.41 0.1 1 609 60 60 SER H H 8.46 0.02 1 610 60 60 SER HA H 4.33 0.02 1 611 60 60 SER HB2 H 3.90 0.02 2 612 60 60 SER C C 176.94 0.1 1 613 60 60 SER CA C 60.53 0.1 1 614 60 60 SER CB C 63.23 0.1 1 615 60 60 SER N N 117.30 0.1 1 616 61 61 PHE H H 8.03 0.02 1 617 61 61 PHE HA H 4.55 0.02 1 618 61 61 PHE HB2 H 3.54 0.02 2 619 61 61 PHE HB3 H 3.64 0.02 2 620 61 61 PHE HD1 H 7.68 0.02 3 621 61 61 PHE HE1 H 7.76 0.02 3 622 61 61 PHE HZ H 7.38 0.02 1 623 61 61 PHE C C 176.89 0.1 1 624 61 61 PHE CA C 56.73 0.1 1 625 61 61 PHE CB C 37.21 0.1 1 626 61 61 PHE CD1 C 129.82 0.1 1 627 61 61 PHE CE1 C 132.30 0.1 1 628 61 61 PHE CZ C 129.82 0.1 1 629 61 61 PHE N N 120.96 0.1 1 630 62 62 SER H H 7.38 0.02 1 631 62 62 SER HA H 3.16 0.02 1 632 62 62 SER HB2 H 3.04 0.02 2 633 62 62 SER HB3 H 3.74 0.02 2 634 62 62 SER C C 174.26 0.1 1 635 62 62 SER CA C 60.15 0.1 1 636 62 62 SER CB C 62.10 0.1 1 637 62 62 SER N N 113.97 0.1 1 638 63 63 ASP H H 7.16 0.02 1 639 63 63 ASP HA H 4.63 0.02 1 640 63 63 ASP HB2 H 2.64 0.02 2 641 63 63 ASP C C 176.33 0.1 1 642 63 63 ASP CA C 55.29 0.1 1 643 63 63 ASP CB C 41.74 0.1 1 644 63 63 ASP N N 117.90 0.1 1 645 64 64 ILE H H 7.05 0.02 1 646 64 64 ILE HA H 3.80 0.02 1 647 64 64 ILE HB H 1.23 0.02 1 648 64 64 ILE HG12 H 0.89 0.02 2 649 64 64 ILE HG13 H 1.17 0.02 2 650 64 64 ILE HG2 H 0.09 0.02 1 651 64 64 ILE HD1 H 0.69 0.02 1 652 64 64 ILE C C 175.47 0.1 1 653 64 64 ILE CA C 62.12 0.1 1 654 64 64 ILE CB C 41.00 0.1 1 655 64 64 ILE CG1 C 27.08 0.1 1 656 64 64 ILE CG2 C 16.36 0.1 1 657 64 64 ILE CD1 C 13.07 0.1 1 658 64 64 ILE N N 117.44 0.1 1 659 65 65 TYR H H 7.88 0.02 1 660 65 65 TYR HA H 5.62 0.02 1 661 65 65 TYR HB2 H 2.55 0.02 2 662 65 65 TYR HB3 H 3.18 0.02 2 663 65 65 TYR HD1 H 6.96 0.02 3 664 65 65 TYR HE1 H 6.00 0.02 3 665 65 65 TYR C C 174.65 0.1 1 666 65 65 TYR CA C 55.40 0.1 1 667 65 65 TYR CB C 42.47 0.1 1 668 65 65 TYR CD1 C 133.79 0.1 3 669 65 65 TYR CE1 C 117.00 0.1 3 670 65 65 TYR N N 120.40 0.1 1 671 66 66 GLY H H 8.84 0.02 1 672 66 66 GLY HA2 H 3.67 0.02 2 673 66 66 GLY HA3 H 4.74 0.02 2 674 66 66 GLY C C 171.96 0.1 1 675 66 66 GLY CA C 43.75 0.1 1 676 66 66 GLY N N 105.26 0.1 1 677 67 67 PHE H H 8.71 0.02 1 678 67 67 PHE HA H 5.46 0.02 1 679 67 67 PHE HB2 H 2.53 0.02 2 680 67 67 PHE HB3 H 2.85 0.02 2 681 67 67 PHE HD1 H 6.81 0.02 3 682 67 67 PHE HE1 H 6.75 0.02 3 683 67 67 PHE HZ H 6.83 0.02 1 684 67 67 PHE C C 172.83 0.1 1 685 67 67 PHE CA C 56.22 0.1 1 686 67 67 PHE CB C 43.57 0.1 1 687 67 67 PHE CD1 C 132.00 0.1 3 688 67 67 PHE CE1 C 130.00 0.1 3 689 67 67 PHE N N 120.90 0.1 1 690 68 68 ASP H H 7.51 0.02 1 691 68 68 ASP HA H 4.53 0.02 1 692 68 68 ASP HB2 H 2.13 0.02 2 693 68 68 ASP HB3 H 3.00 0.02 2 694 68 68 ASP C C 174.77 0.1 1 695 68 68 ASP CA C 52.15 0.1 1 696 68 68 ASP CB C 43.53 0.1 1 697 68 68 ASP N N 129.49 0.1 1 698 69 69 TYR H H 7.97 0.02 1 699 69 69 TYR HA H 3.79 0.02 1 700 69 69 TYR HB2 H 2.83 0.02 2 701 69 69 TYR HB3 H 2.89 0.02 2 702 69 69 TYR HD1 H 7.14 0.02 3 703 69 69 TYR HE1 H 6.91 0.02 3 704 69 69 TYR C C 175.32 0.1 1 705 69 69 TYR CA C 58.70 0.1 1 706 69 69 TYR CB C 37.37 0.1 1 707 69 69 TYR CD1 C 133.30 0.1 1 708 69 69 TYR CE1 C 118.13 0.1 1 709 69 69 TYR N N 122.92 0.1 1 710 70 70 GLY H H 8.54 0.02 1 711 70 70 GLY HA2 H 3.50 0.02 2 712 70 70 GLY HA3 H 3.74 0.02 2 713 70 70 GLY C C 174.81 0.1 1 714 70 70 GLY CA C 46.28 0.1 1 715 70 70 GLY N N 106.82 0.1 1 716 71 71 ASP H H 7.24 0.02 1 717 71 71 ASP HA H 3.98 0.02 1 718 71 71 ASP HB2 H 2.13 0.02 1 719 71 71 ASP HB3 H 2.90 0.02 1 720 71 71 ASP C C 173.92 0.1 1 721 71 71 ASP CA C 51.75 0.1 1 722 71 71 ASP CB C 40.92 0.1 1 723 71 71 ASP N N 118.09 0.1 1 724 72 72 PHE H H 7.46 0.02 1 725 72 72 PHE HA H 4.33 0.02 1 726 72 72 PHE HB2 H 3.52 0.02 2 727 72 72 PHE HD1 H 6.84 0.02 3 728 72 72 PHE HE1 H 7.12 0.02 3 729 72 72 PHE HZ H 7.02 0.02 1 730 72 72 PHE C C 174.81 0.1 1 731 72 72 PHE CA C 55.38 0.1 1 732 72 72 PHE CB C 35.39 0.1 1 733 72 72 PHE CD1 C 129.80 0.1 3 734 72 72 PHE CE1 C 131.80 0.1 3 735 72 72 PHE N N 110.53 0.1 1 736 73 73 ALA H H 8.01 0.02 1 737 73 73 ALA HA H 4.54 0.02 1 738 73 73 ALA HB H 1.14 0.02 1 739 73 73 ALA C C 177.50 0.1 1 740 73 73 ALA CA C 53.58 0.1 1 741 73 73 ALA CB C 19.76 0.1 1 742 73 73 ALA N N 119.72 0.1 1 743 74 74 LEU H H 7.60 0.02 1 744 74 74 LEU HA H 4.83 0.02 1 745 74 74 LEU HB2 H 1.23 0.02 2 746 74 74 LEU HG H 0.95 0.02 1 747 74 74 LEU HD1 H 0.44 0.02 2 748 74 74 LEU HD2 H 0.16 0.02 2 749 74 74 LEU C C 175.31 0.02 1 750 74 74 LEU CA C 52.84 0.1 1 751 74 74 LEU CB C 42.74 0.1 1 752 74 74 LEU CG C 26.00 0.1 1 753 74 74 LEU CD1 C 23.04 0.1 2 754 74 74 LEU CD2 C 25.69 0.1 2 755 74 74 LEU N N 125.89 0.1 1 756 75 75 SER H H 9.06 0.02 1 757 75 75 SER HA H 5.16 0.02 1 758 75 75 SER HB2 H 3.45 0.02 2 759 75 75 SER HB3 H 3.50 0.02 2 760 75 75 SER C C 173.65 0.1 1 761 75 75 SER CA C 56.08 0.1 1 762 75 75 SER CB C 64.87 0.1 1 763 75 75 SER N N 120.46 0.1 1 764 76 76 ILE H H 8.86 0.02 1 765 76 76 ILE HA H 4.18 0.02 1 766 76 76 ILE HB H 1.57 0.02 1 767 76 76 ILE HG12 H 0.92 0.02 2 768 76 76 ILE HG13 H 1.25 0.02 2 769 76 76 ILE HG2 H 0.62 0.02 1 770 76 76 ILE HD1 H 0.50 0.02 1 771 76 76 ILE C C 175.95 0.1 1 772 76 76 ILE CA C 61.30 0.1 1 773 76 76 ILE CB C 39.08 0.1 1 774 76 76 ILE CG1 C 28.20 0.1 1 775 76 76 ILE CG2 C 18.03 0.1 1 776 76 76 ILE CD1 C 13.77 0.1 1 777 76 76 ILE N N 124.15 0.1 1 778 77 77 LYS H H 7.59 0.02 1 779 77 77 LYS HA H 3.72 0.02 1 780 77 77 LYS HB2 H 1.35 0.02 2 781 77 77 LYS HB3 H 1.61 0.02 2 782 77 77 LYS HG2 H 0.99 0.02 2 783 77 77 LYS HG3 H 1.18 0.02 2 784 77 77 LYS HD2 H 1.28 0.02 2 785 77 77 LYS HD3 H 1.44 0.02 2 786 77 77 LYS HE2 H 2.62 0.02 2 787 77 77 LYS HE3 H 2.72 0.02 2 788 77 77 LYS C C 177.14 0.1 1 789 77 77 LYS CA C 60.72 0.1 1 790 77 77 LYS CB C 32.55 0.1 1 791 77 77 LYS CG C 26.16 0.1 1 792 77 77 LYS CD C 29.12 0.1 1 793 77 77 LYS CE C 42.03 0.1 1 794 77 77 LYS N N 125.50 0.1 1 795 78 78 SER H H 8.48 0.02 1 796 78 78 SER HA H 3.60 0.02 1 797 78 78 SER HB2 H 3.31 0.02 2 798 78 78 SER C C 173.27 0.1 1 799 78 78 SER CA C 56.92 0.1 1 800 78 78 SER CB C 61.89 0.1 1 801 78 78 SER N N 112.71 0.1 1 802 79 79 ALA H H 8.12 0.02 1 803 79 79 ALA HA H 4.12 0.02 1 804 79 79 ALA HB H 1.34 0.02 1 805 79 79 ALA C C 176.96 0.1 1 806 79 79 ALA CA C 53.55 0.1 1 807 79 79 ALA CB C 19.24 0.1 1 808 79 79 ALA N N 128.73 0.1 1 809 80 80 LYS H H 9.56 0.02 1 810 80 80 LYS HA H 4.76 0.02 1 811 80 80 LYS HB2 H 1.52 0.02 2 812 80 80 LYS HB3 H 1.98 0.02 2 813 80 80 LYS HG2 H 1.41 0.02 2 814 80 80 LYS HG3 H 1.46 0.02 2 815 80 80 LYS HD2 H 1.64 0.02 2 816 80 80 LYS HD3 H 1.66 0.02 2 817 80 80 LYS HE2 H 2.95 0.02 2 818 80 80 LYS C C 177.60 0.1 1 819 80 80 LYS CA C 53.73 0.1 1 820 80 80 LYS CB C 35.96 0.1 1 821 80 80 LYS CG C 24.62 0.1 1 822 80 80 LYS CD C 29.18 0.1 1 823 80 80 LYS CE C 42.20 0.1 1 824 80 80 LYS N N 122.56 0.1 1 825 81 81 LEU H H 8.85 0.02 1 826 81 81 LEU HA H 3.80 0.02 1 827 81 81 LEU HB2 H 1.56 0.02 2 828 81 81 LEU HB3 H 1.69 0.02 2 829 81 81 LEU HG H 1.72 0.02 1 830 81 81 LEU HD1 H 0.79 0.02 2 831 81 81 LEU HD2 H 0.92 0.02 2 832 81 81 LEU C C 180.48 0.1 1 833 81 81 LEU CA C 59.24 0.1 1 834 81 81 LEU CB C 41.14 0.1 1 835 81 81 LEU CG C 27.62 0.1 1 836 81 81 LEU CD1 C 23.94 0.1 1 837 81 81 LEU CD2 C 24.83 0.1 1 838 81 81 LEU N N 123.44 0.1 1 839 82 82 GLN H H 8.55 0.02 1 840 82 82 GLN HA H 4.25 0.02 1 841 82 82 GLN HB2 H 2.06 0.02 2 842 82 82 GLN HB3 H 2.14 0.02 2 843 82 82 GLN HG2 H 2.38 0.02 2 844 82 82 GLN C C 176.03 0.1 1 845 82 82 GLN CA C 57.88 0.1 1 846 82 82 GLN CB C 27.60 0.1 1 847 82 82 GLN CG C 33.82 0.1 1 848 82 82 GLN N N 114.42 0.1 1 849 83 83 ASP H H 8.25 0.02 1 850 83 83 ASP HA H 4.61 0.02 1 851 83 83 ASP HB2 H 2.61 0.02 2 852 83 83 ASP HB3 H 2.90 0.02 2 853 83 83 ASP C C 177.39 0.1 1 854 83 83 ASP CA C 56.10 0.1 1 855 83 83 ASP CB C 41.26 0.1 1 856 83 83 ASP N N 117.93 0.1 1 857 84 84 SER H H 7.85 0.02 1 858 84 84 SER HA H 4.28 0.02 1 859 84 84 SER HB2 H 4.06 0.02 2 860 84 84 SER HB3 H 4.21 0.02 2 861 84 84 SER C C 172.78 0.1 1 862 84 84 SER CA C 60.64 0.1 1 863 84 84 SER CB C 64.15 0.1 1 864 84 84 SER N N 117.83 0.1 1 865 85 85 GLY H H 9.24 0.02 1 866 85 85 GLY HA2 H 3.89 0.02 2 867 85 85 GLY HA3 H 4.68 0.02 2 868 85 85 GLY C C 171.10 0.1 1 869 85 85 GLY CA C 44.79 0.1 1 870 85 85 GLY N N 111.23 0.1 1 871 86 86 HIS H H 8.49 0.02 1 872 86 86 HIS HA H 5.54 0.02 1 873 86 86 HIS HB2 H 3.06 0.02 2 874 86 86 HIS HB3 H 3.23 0.02 2 875 86 86 HIS HD2 H 7.14 0.02 1 876 86 86 HIS HE1 H 7.42 0.02 1 877 86 86 HIS C C 174.60 0.1 1 878 86 86 HIS CA C 55.42 0.1 1 879 86 86 HIS CB C 33.00 0.1 1 880 86 86 HIS CD2 C 117.92 0.1 1 881 86 86 HIS CE1 C 127.5 0.1 1 882 86 86 HIS N N 121.38 0.1 1 883 87 87 TYR H H 9.55 0.02 1 884 87 87 TYR HA H 5.07 0.02 1 885 87 87 TYR HB2 H 3.09 0.02 2 886 87 87 TYR HD1 H 6.97 0.02 3 887 87 87 TYR HE1 H 6.59 0.02 3 888 87 87 TYR C C 173.34 0.1 1 889 87 87 TYR CA C 57.10 0.1 1 890 87 87 TYR CB C 42.58 0.1 1 891 87 87 TYR CD1 C 133.30 0.1 3 892 87 87 TYR CE1 C 117.39 0.1 3 893 87 87 TYR N N 126.42 0.1 1 894 88 88 LEU H H 9.27 0.1 1 895 88 88 LEU HA H 5.14 0.02 1 896 88 88 LEU HB2 H 1.29 0.02 2 897 88 88 LEU HB3 H 1.50 0.02 2 898 88 88 LEU HG H 1.32 0.02 1 899 88 88 LEU HD1 H 0.77 0.02 2 900 88 88 LEU HD2 H 0.80 0.02 2 901 88 88 LEU C C 172.45 0.1 1 902 88 88 LEU CA C 53.78 0.1 1 903 88 88 LEU CB C 46.80 0.1 1 904 88 88 LEU CG C 27.91 0.1 1 905 88 88 LEU CD1 C 22.50 0.1 1 906 88 88 LEU CD2 C 26.60 0.1 1 907 88 88 LEU N N 124.48 0.1 1 908 89 89 LEU H H 8.81 0.02 1 909 89 89 LEU HA H 4.39 0.02 1 910 89 89 LEU HB2 H 1.36 0.02 2 911 89 89 LEU HG H 1.00 0.02 1 912 89 89 LEU HD1 H 0.75 0.02 2 913 89 89 LEU HD2 H 0.11 0.02 2 914 89 89 LEU C C 174.20 0.1 1 915 89 89 LEU CA C 52.78 0.1 1 916 89 89 LEU CB C 41.21 0.1 1 917 89 89 LEU CG C 26.95 0.1 1 918 89 89 LEU CD1 C 27.53 0.1 1 919 89 89 LEU CD2 C 21.95 0.1 1 920 89 89 LEU N N 130.05 0.1 1 921 90 90 GLU H H 8.84 0.02 1 922 90 90 GLU HA H 4.78 0.02 1 923 90 90 GLU HB2 H 1.73 0.02 2 924 90 90 GLU HB3 H 1.82 0.02 2 925 90 90 GLU HG2 H 2.00 0.02 2 926 90 90 GLU C C 176.16 0.1 1 927 90 90 GLU CA C 54.76 0.1 1 928 90 90 GLU CB C 32.72 0.1 1 929 90 90 GLU CG C 36.24 0.1 1 930 90 90 GLU N N 126.41 0.1 1 931 91 91 ILE H H 8.79 0.02 1 932 91 91 ILE HA H 4.78 0.02 1 933 91 91 ILE HB H 2.09 0.02 1 934 91 91 ILE HG12 H 1.53 0.02 2 935 91 91 ILE HG13 H 1.80 0.02 2 936 91 91 ILE HG2 H 0.93 0.02 1 937 91 91 ILE HD1 H 0.76 0.02 1 938 91 91 ILE C C 176.34 0.1 1 939 91 91 ILE CA C 61.22 0.1 1 940 91 91 ILE CB C 37.88 0.1 1 941 91 91 ILE CG1 C 34.09 0.1 1 942 91 91 ILE CG2 C 17.72 0.1 1 943 91 91 ILE CD1 C 17.60 0.1 1 944 91 91 ILE N N 127.43 0.1 1 945 93 93 ASN H H 7.51 0.02 1 946 93 93 ASN HA H 4.59 0.02 1 947 93 93 ASN HB2 H 2.21 0.02 2 948 93 93 ASN HB3 H 3.10 0.02 2 949 93 93 ASN CA C 52.49 0.1 1 950 93 93 ASN CB C 43.70 0.1 1 951 93 93 ASN N N 129.24 0.1 1 952 94 94 THR HA H 4.02 0.02 1 953 94 94 THR HB H 4.26 0.02 1 954 94 94 THR HG2 H 1.30 0.02 1 955 94 94 THR CA C 65.04 0.1 1 956 94 94 THR CB C 69.66 0.1 1 957 94 94 THR CG2 C 21.95 0.1 1 958 95 95 GLY H H 8.03 0.02 1 959 95 95 GLY HA2 H 3.73 0.02 2 960 95 95 GLY HA3 H 4.21 0.02 2 961 95 95 GLY C C 174.36 0.1 1 962 95 95 GLY CA C 45.07 0.1 1 963 95 95 GLY N N 109.16 0.1 1 964 96 96 GLY H H 8.02 0.02 1 965 96 96 GLY HA2 H 3.60 0.02 2 966 96 96 GLY HA3 H 4.33 0.02 2 967 96 96 GLY CA C 44.82 0.1 1 968 96 96 GLY N N 108.87 0.1 1 969 98 98 VAL H H 7.56 0.02 1 970 98 98 VAL HA H 4.55 0.02 1 971 98 98 VAL HB H 1.80 0.02 1 972 98 98 VAL HG1 H 0.89 0.02 2 973 98 98 VAL HG2 H 0.71 0.02 2 974 98 98 VAL C C 175.55 0.1 1 975 98 98 VAL CA C 63.23 0.1 1 976 98 98 VAL CB C 33.96 0.1 1 977 98 98 VAL CG1 C 20.90 0.1 1 978 98 98 VAL N N 113.55 0.1 1 979 99 99 CYS H H 7.45 0.02 1 980 99 99 CYS HA H 4.17 0.02 1 981 99 99 CYS HB2 H 2.49 0.02 2 982 99 99 CYS HB3 H 2.68 0.02 2 983 99 99 CYS C C 174.11 0.1 1 984 99 99 CYS CA C 54.68 0.1 1 985 99 99 CYS CB C 38.42 0.1 1 986 99 99 CYS N N 112.60 0.1 1 987 100 100 ASN H H 8.19 0.02 1 988 100 100 ASN HA H 5.45 0.02 1 989 100 100 ASN HB2 H 2.32 0.02 2 990 100 100 ASN HB3 H 2.62 0.02 2 991 100 100 ASN C C 174.01 0.1 1 992 100 100 ASN CA C 52.12 0.1 1 993 100 100 ASN CB C 41.14 0.1 1 994 100 100 ASN N N 117.67 0.1 1 995 101 101 LYS H H 9.21 0.02 1 996 101 101 LYS HA H 4.80 0.02 1 997 101 101 LYS HB2 H 1.72 0.02 2 998 101 101 LYS HB3 H 1.76 0.02 2 999 101 101 LYS HG2 H 0.30 0.02 2 1000 101 101 LYS HD2 H 0.78 0.02 2 1001 101 101 LYS HE2 H 2.80 0.02 2 1002 101 101 LYS C C 174.00 0.1 1 1003 101 101 LYS CA C 52.86 0.1 1 1004 101 101 LYS CB C 31.82 0.1 1 1005 101 101 LYS CG C 26.00 0.1 1 1006 101 101 LYS CD C 24.42 0.1 1 1007 101 101 LYS CE C 43.69 0.1 1 1008 101 101 LYS N N 121.13 0.1 1 1009 102 102 ASN H H 8.41 0.02 1 1010 102 102 ASN HA H 5.47 0.02 1 1011 102 102 ASN HB2 H 2.70 0.02 2 1012 102 102 ASN HB3 H 3.13 0.02 2 1013 102 102 ASN C C 175.29 0.1 1 1014 102 102 ASN CA C 53.30 0.1 1 1015 102 102 ASN CB C 42.39 0.1 1 1016 102 102 ASN N N 121.13 0.1 1 1017 103 103 PHE H H 9.77 0.02 1 1018 103 103 PHE HA H 5.40 0.02 1 1019 103 103 PHE HB2 H 2.77 0.02 2 1020 103 103 PHE HB3 H 3.13 0.02 2 1021 103 103 PHE HD1 H 7.20 0.02 3 1022 103 103 PHE HE1 H 6.91 0.02 3 1023 103 103 PHE C C 174.29 0.1 1 1024 103 103 PHE CA C 56.63 0.1 1 1025 103 103 PHE CB C 43.45 0.1 1 1026 103 103 PHE N N 121.31 0.1 1 1027 104 104 GLN H H 9.04 0.02 1 1028 104 104 GLN HA H 4.99 0.02 1 1029 104 104 GLN HB2 H 2.05 0.02 2 1030 104 104 GLN HB3 H 2.16 0.02 2 1031 104 104 GLN HG2 H 2.16 0.02 2 1032 104 104 GLN HG3 H 2.36 0.02 2 1033 104 104 GLN C C 173.89 0.1 1 1034 104 104 GLN CA C 54.61 0.1 1 1035 104 104 GLN CB C 29.04 0.1 1 1036 104 104 GLN CG C 33.33 0.1 1 1037 104 104 GLN N N 124.34 0.1 1 1038 105 105 LEU H H 9.55 0.02 1 1039 105 105 LEU HA H 5.36 0.02 1 1040 105 105 LEU HB2 H 1.06 0.02 2 1041 105 105 LEU HB3 H 2.46 0.02 2 1042 105 105 LEU HG H 1.21 0.02 1 1043 105 105 LEU HD1 H 0.61 0.02 2 1044 105 105 LEU HD2 H 0.66 0.02 2 1045 105 105 LEU C C 175.60 0.1 1 1046 105 105 LEU CA C 53.62 0.1 1 1047 105 105 LEU CB C 44.53 0.1 1 1048 105 105 LEU CG C 26.65 0.1 1 1049 105 105 LEU CD1 C 26.65 0.1 1 1050 105 105 LEU CD2 C 24.18 0.1 1 1051 105 105 LEU N N 128.98 0.1 1 1052 106 106 LEU H H 9.13 0.02 1 1053 106 106 LEU HA H 4.74 0.02 1 1054 106 106 LEU HB2 H 1.57 0.02 2 1055 106 106 LEU HB3 H 1.85 0.02 2 1056 106 106 LEU HG H 1.46 0.02 1 1057 106 106 LEU HD1 H 0.93 0.02 2 1058 106 106 LEU HD2 H 0.96 0.02 2 1059 106 106 LEU C C 173.35 0.1 1 1060 106 106 LEU CA C 54.12 0.1 1 1061 106 106 LEU CB C 44.88 0.1 1 1062 106 106 LEU CG C 28.21 0.1 1 1063 106 106 LEU CD1 C 25.62 0.1 1 1064 106 106 LEU CD2 C 23.84 0.1 1 1065 106 106 LEU N N 132.51 0.1 1 1066 107 107 ILE H H 8.08 0.02 1 1067 107 107 ILE HA H 4.45 0.02 1 1068 107 107 ILE HB H 1.91 0.02 1 1069 107 107 ILE HG12 H 1.31 0.02 2 1070 107 107 ILE HG2 H 0.45 0.02 1 1071 107 107 ILE HD1 H 0.43 0.02 1 1072 107 107 ILE C C 174.53 0.1 1 1073 107 107 ILE CA C 56.68 0.1 1 1074 107 107 ILE CB C 35.96 0.1 1 1075 107 107 ILE CG1 C 25.42 0.1 1 1076 107 107 ILE CG2 C 16.83 0.1 1 1077 107 107 ILE CD1 C 9.60 0.1 1 1078 107 107 ILE N N 124.75 0.1 1 stop_ save_