data_4285 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N NMR Sequence-Specific Resonance Assignments for Rat Apo-S100A1(aa). ; _BMRB_accession_number 4285 _BMRB_flat_file_name bmr4285.str _Entry_type original _Submission_date 1999-12-17 _Accession_date 1999-12-17 _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 Baldisseri Donna M. . 2 Rustandi Richard R. . 3 Zhong Zhongsen . . 4 Tang Chun . . 5 Bair Catherine L. . 6 Landar Aimee . . 7 Landar Alexandar . . 8 Zimmer Dana B. . 9 Weber David J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 587 "13C chemical shifts" 336 "15N chemical shifts" 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-10-01 original author . stop_ _Original_release_date 1999-10-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Baldisseri, D. M., Rustandi, R. R., Zhong, Z., Tang, C., Bair, C. L., Landar, A., Landar, A., Zimmer, D. B., and Weber, D. J., "1H, 13C and 15N NMR Sequence-Specific Resonance Assignments for Rat Apo-S100A1(aa)," J. Biomol. NMR 14, 91-92 (1999). ; _Citation_title ; 1H, 13C and 15N NMR Sequence-Specific Resonance Assignments for Rat Apo-S100A1(aa). ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99311321 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Baldisseri Donna M. . 2 Rustandi Richard R. . 3 Zhong Zhongsen . . 4 Tang Chun . . 5 Bair Catherine L. . 6 Landar Aimee . . 7 Landar Alexandar . . 8 Zimmer Dana B. . 9 Weber David J. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 14 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 91 _Page_last 92 _Year 1999 _Details . loop_ _Keyword S100A 'S100 protein' 'heteronuclear NMR' 'sequence-specific assignments' stop_ save_ ################################## # Molecular system description # ################################## save_system_S100A _Saveframe_category molecular_system _Mol_system_name 'S100A dimer' _Abbreviation_common S100A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'S100A subunit 1' $S100A 'S100A subunit 2' $S100A stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'S100A subunit 1' 1 'S100A subunit 2' stop_ _Database_query_date . _Details ; Comment of annotator. The chemical shifts have been seperated into three tables. The first table contains the shifts reported for the major species or those residues labelled with an a by the author. The second contains a minor species whose residues have been labelled with a b by the author and the MET residue found. This should not imply that the b-labelled residues have the specific shift because of the MET residues' presence. The last contains another minor species whose residues have been labelled with a c by the author. ; save_ ######################## # Monomeric polymers # ######################## save_S100A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100A _Abbreviation_common S100A _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; MGSELETAMETLINVFHAHS GKEGDKYKLSKKELKDLLQT ELSSFLDVQKDADAVDKIMK ELDENGDGEVDFQEFVVLVA ALTVACNNFFWENS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 GLU 5 LEU 6 GLU 7 THR 8 ALA 9 MET 10 GLU 11 THR 12 LEU 13 ILE 14 ASN 15 VAL 16 PHE 17 HIS 18 ALA 19 HIS 20 SER 21 GLY 22 LYS 23 GLU 24 GLY 25 ASP 26 LYS 27 TYR 28 LYS 29 LEU 30 SER 31 LYS 32 LYS 33 GLU 34 LEU 35 LYS 36 ASP 37 LEU 38 LEU 39 GLN 40 THR 41 GLU 42 LEU 43 SER 44 SER 45 PHE 46 LEU 47 ASP 48 VAL 49 GLN 50 LYS 51 ASP 52 ALA 53 ASP 54 ALA 55 VAL 56 ASP 57 LYS 58 ILE 59 MET 60 LYS 61 GLU 62 LEU 63 ASP 64 GLU 65 ASN 66 GLY 67 ASP 68 GLY 69 GLU 70 VAL 71 ASP 72 PHE 73 GLN 74 GLU 75 PHE 76 VAL 77 VAL 78 LEU 79 VAL 80 ALA 81 ALA 82 LEU 83 THR 84 VAL 85 ALA 86 CYS 87 ASN 88 ASN 89 PHE 90 PHE 91 TRP 92 GLU 93 ASN 94 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-04 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 BMRB 15296 S100A1-RyR 100.00 94 100.00 100.00 1.80e-59 BMRB 16050 S100A1 98.94 93 100.00 100.00 1.86e-58 PDB 1K2H "Three-Dimensional Solution Structure Of Apo-S100a1." 98.94 93 100.00 100.00 1.86e-58 PDB 1ZFS "Solution Structure Of S100a1 Bound To Calcium" 98.94 93 100.00 100.00 1.86e-58 PDB 2K2F "Solution Structure Of Ca2+-S100a1-Ryrp12" 98.94 93 100.00 100.00 1.86e-58 PDB 2KBM "Ca-S100a1 Interacting With Trtk12" 98.94 93 100.00 100.00 1.86e-58 GB AAB20539 "S100 alpha, partial [Rattus sp.]" 89.36 84 97.62 100.00 6.62e-51 GB AAB53657 "S100A1 protein [Rattus norvegicus]" 100.00 94 100.00 100.00 1.80e-59 GB EDM00555 "rCG62688, isoform CRA_b [Rattus norvegicus]" 100.00 94 100.00 100.00 1.80e-59 REF NP_001007637 "protein S100-A1 [Rattus norvegicus]" 100.00 94 100.00 100.00 1.80e-59 REF XP_006232665 "PREDICTED: protein S100-A1 isoform X1 [Rattus norvegicus]" 100.00 94 100.00 100.00 1.80e-59 SP P35467 "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" 100.00 94 100.00 100.00 1.80e-59 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S100A Rat 10116 Eukaryota Metazoa Rattus norvegicus 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 $S100A 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S100A 1.8 mM '[U-99% 15N]' stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S100A 2.0 mM '[U-98% 13C; U-99% 15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer . _Model . _Field_strength . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 na temperature 310 0.05 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_chemical_shifts_major _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one $sample_two stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'S100A 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 GLY H H 8.38 . 1 2 . 2 GLY N N 111.50 . 1 3 . 2 GLY HA2 H 4.16 . 1 4 . 2 GLY HA3 H 4.03 . 1 5 . 2 GLY CA C 45.06 . 1 6 . 3 SER H H 8.95 . 1 7 . 3 SER N N 118.92 . 1 8 . 3 SER HA H 4.66 . 1 9 . 3 SER CA C 57.25 . 1 10 . 3 SER HB2 H 4.55 . 1 11 . 3 SER HB3 H 4.15 . 1 12 . 3 SER CB C 65.38 . 1 13 . 4 GLU H H 9.11 . 1 14 . 4 GLU N N 123.94 . 1 15 . 4 GLU HA H 4.17 . 1 16 . 4 GLU CA C 60.69 . 1 17 . 4 GLU HB2 H 2.03 . 1 18 . 4 GLU HB3 H 1.69 . 1 19 . 4 GLU CB C 29.12 . 1 20 . 4 GLU HG2 H 2.42 . 1 21 . 4 GLU HG3 H 2.31 . 1 22 . 4 GLU CG C 37.37 . 1 23 . 5 LEU H H 8.65 . 1 24 . 5 LEU N N 120.72 . 1 25 . 5 LEU HA H 4.01 . 1 26 . 5 LEU CA C 58.19 . 1 27 . 5 LEU HB2 H 1.87 . 1 28 . 5 LEU HB3 H 1.69 . 1 29 . 5 LEU CB C 42.25 . 1 30 . 5 LEU HG H 0.8 . 1 31 . 5 LEU CG C 25.44 . 1 32 . 5 LEU HD1 H 1.43 . 1 33 . 5 LEU HD2 H 1.01 . 1 34 . 5 LEU CD1 C 24.5 . 1 35 . 5 LEU CD2 C 24.25 . 1 36 . 6 GLU H H 7.85 . 1 37 . 6 GLU N N 118.93 . 1 38 . 6 GLU HA H 3.35 . 1 39 . 6 GLU CA C 59.75 . 1 40 . 6 GLU HB2 H 1.68 . 1 41 . 6 GLU HB3 H 2.09 . 1 42 . 6 GLU CB C 29.12 . 1 43 . 6 GLU HG2 H 2.35 . 1 44 . 6 GLU HG3 H 2.23 . 1 45 . 6 GLU CG C 37.37 . 1 46 . 7 THR H H 8.43 . 1 47 . 7 THR N N 115.97 . 1 48 . 7 THR HA H 4.06 . 1 49 . 7 THR CA C 66.94 . 1 50 . 7 THR HB H 4.38 . 1 51 . 7 THR CB C 69.13 . 1 52 . 7 THR HG2 H 1.32 . 1 53 . 7 THR CG2 C 21.75 . 1 54 . 8 ALA H H 8.37 . 1 55 . 8 ALA N N 126.74 . 1 56 . 8 ALA HA H 4.32 . 1 57 . 8 ALA CA C 56 . 1 58 . 8 ALA HB H 1.7 . 1 59 . 8 ALA CB C 18.16 . 1 60 . 9 MET H H 7.96 . 1 61 . 9 MET N N 115.40 . 1 62 . 9 MET HA H 4.88 . 1 63 . 9 MET CA C 56.94 . 1 64 . 9 MET HB2 H 2.25 . 1 65 . 9 MET HB3 H 2.49 . 1 66 . 9 MET CB C 29.12 . 1 67 . 9 MET HG2 H 2.75 . 1 68 . 9 MET HG3 H 2.75 . 1 69 . 9 MET CG C 31.12 . 1 70 . 10 GLU H H 8.77 . 1 71 . 10 GLU N N 120.72 . 1 72 . 10 GLU HA H 4.01 . 1 73 . 10 GLU CA C 60.06 . 1 74 . 10 GLU HB2 H 2.20 . 1 75 . 10 GLU HB3 H 2.42 . 1 76 . 10 GLU CB C 29.12 . 1 77 . 10 GLU HG2 H 2.36 . 1 78 . 10 GLU HG3 H 2.69 . 1 79 . 10 GLU CG C 36.75 . 1 80 . 11 THR H H 8.44 . 1 81 . 11 THR N N 118.69 . 1 82 . 11 THR HA H 4.11 . 1 83 . 11 THR CA C 67.56 . 1 84 . 11 THR HB H 4.66 . 1 85 . 11 THR CB C 69.13 . 1 86 . 11 THR HG2 H 1.27 . 1 87 . 11 THR CG2 C 22.37 . 1 88 . 12 LEU H H 8.2 . 1 89 . 12 LEU N N 122.36 . 1 90 . 12 LEU HA H 4.11 . 1 91 . 12 LEU CA C 60.06 . 1 92 . 12 LEU HB2 H 2.58 . 2 93 . 12 LEU CB C 42.25 . 1 94 . 12 LEU HG H 2.02 . 1 95 . 12 LEU CG C 28 . 1 96 . 12 LEU HD1 H 0.96 . 1 97 . 12 LEU HD2 H 0.84 . 1 98 . 12 LEU CD1 C 25.81 . 1 99 . 12 LEU CD2 C 24.87 . 1 100 . 13 ILE H H 8.31 . 1 101 . 13 ILE N N 120.25 . 1 102 . 13 ILE HA H 3.4 . 1 103 . 13 ILE CA C 65.73 . 1 104 . 13 ILE HB H 1.81 . 1 105 . 13 ILE CB C 38.31 . 1 106 . 13 ILE HG12 H 1.16 . 1 107 . 13 ILE HG13 H 0.01 . 1 108 . 13 ILE CG1 C 22.3 . 1 109 . 13 ILE CG2 C 16.8 . 1 110 . 13 ILE CD1 C 14.41 . 1 111 . 14 ASN H H 8.25 . 1 112 . 14 ASN N N 119.77 . 1 113 . 14 ASN HA H 4.07 . 1 114 . 14 ASN CA C 56.35 . 1 115 . 14 ASN HB2 H 3.07 . 1 116 . 14 ASN HB3 H 2.90 . 1 117 . 14 ASN CB C 38.38 . 1 118 . 14 ASN HD21 H 6.88 . 1 119 . 14 ASN HD22 H 7.70 . 1 120 . 14 ASN ND2 N 113.13 . 1 121 . 15 VAL H H 8.89 . 1 122 . 15 VAL N N 122.94 . 1 123 . 15 VAL HA H 3.89 . 1 124 . 15 VAL CA C 66.63 . 1 125 . 15 VAL HB H 2.31 . 1 126 . 15 VAL CB C 32.25 . 1 127 . 15 VAL HG1 H 1.21 . 1 128 . 15 VAL HG2 H 1.03 . 1 129 . 15 VAL CG1 C 22.69 . 1 130 . 15 VAL CG2 C 21.75 . 1 131 . 16 PHE H H 8.28 . 1 132 . 16 PHE N N 120.35 . 1 133 . 16 PHE HA H 3.48 . 1 134 . 16 PHE CA C 62.56 . 1 135 . 16 PHE HB2 H 2.89 . 1 136 . 16 PHE HB3 H 3.29 . 1 137 . 16 PHE CB C 39.75 . 1 138 . 16 PHE HD2 H 7.36 . 1 139 . 16 PHE CD2 C 130.7 . 1 140 . 16 PHE HE1 H 7.06 . 1 141 . 16 PHE HE2 H 7.06 . 1 142 . 16 PHE HZ H 6.48 . 1 143 . 16 PHE CZ C 126.9 . 1 144 . 17 HIS H H 9.26 . 1 145 . 17 HIS N N 118.85 . 1 146 . 17 HIS HA H 5.03 . 1 147 . 17 HIS CA C 55.69 . 1 148 . 17 HIS HB2 H 3.07 . 1 149 . 17 HIS HB3 H 2.8 . 1 150 . 17 HIS CB C 29.12 . 1 151 . 18 ALA H H 8.09 . 1 152 . 18 ALA N N 121.75 . 1 153 . 18 ALA HA H 3.82 . 1 154 . 18 ALA CA C 54.44 . 1 155 . 18 ALA HB H 1.39 . 1 156 . 18 ALA CB C 17.87 . 1 157 . 19 HIS H H 7.31 . 1 158 . 19 HIS N N 112.93 . 1 159 . 19 HIS HA H 4.44 . 1 160 . 19 HIS CA C 56.63 . 1 161 . 19 HIS HB2 H 3.18 . 1 162 . 19 HIS HB3 H 2.69 . 1 163 . 19 HIS CB C 31.28 . 1 164 . 20 SER HA H 4.15 . 1 165 . 20 SER CA C 60.38 . 1 166 . 20 SER HB2 H 3.62 . 1 167 . 20 SER HB3 H 2.56 . 1 168 . 20 SER CB C 62.25 . 1 169 . 21 GLY H H 8.12 . 1 170 . 21 GLY N N 107.03 . 1 171 . 21 GLY HA2 H 3.84 . 1 172 . 21 GLY HA3 H 3.75 . 1 173 . 21 GLY CA C 45.37 . 1 174 . 22 LYS H H 7.41 . 1 175 . 22 LYS N N 120.31 . 1 176 . 22 LYS HA H 4.06 . 1 177 . 22 LYS CA C 58.5 . 1 178 . 22 LYS HB2 H 1.82 . 2 179 . 22 LYS CB C 32.87 . 1 180 . 22 LYS HG2 H 1.43 . 1 181 . 22 LYS HG3 H 1.43 . 1 182 . 22 LYS CG C 25.5 . 1 183 . 22 LYS HD2 H 1.69 . 1 184 . 22 LYS HD3 H 1.69 . 1 185 . 22 LYS CD C 29.87 . 1 186 . 22 LYS HE2 H 2.94 . 1 187 . 22 LYS HE3 H 2.94 . 1 188 . 22 LYS CE C 42.05 . 1 189 . 23 GLU H H 7.75 . 1 190 . 23 GLU N N 117.45 . 1 191 . 23 GLU HA H 4.44 . 1 192 . 23 GLU CA C 55.37 . 1 193 . 23 GLU HB2 H 1.92 . 1 194 . 23 GLU HB3 H 2.16 . 1 195 . 23 GLU CB C 31 . 1 196 . 23 GLU HG2 H 2.2 . 1 197 . 23 GLU HG3 H 2.2 . 1 198 . 23 GLU CG C 35.81 . 1 199 . 24 GLY H H 8.19 . 1 200 . 24 GLY N N 108.97 . 1 201 . 24 GLY HA2 H 4.06 . 1 202 . 24 GLY HA3 H 3.73 . 1 203 . 24 GLY CA C 46 . 1 204 . 25 ASP H H 8.29 . 1 205 . 25 ASP N N 124.55 . 1 206 . 25 ASP HA H 4.66 . 1 207 . 25 ASP CA C 53.81 . 1 208 . 25 ASP HB2 H 2.8 . 1 209 . 25 ASP HB3 H 2.58 . 1 210 . 25 ASP CB C 42.25 . 1 211 . 26 LYS H H 8.37 . 1 212 . 26 LYS N N 126.11 . 1 213 . 26 LYS HA H 4.11 . 1 214 . 26 LYS CA C 57.56 . 1 215 . 26 LYS HB2 H 1.63 . 2 216 . 26 LYS CB C 32.25 . 1 217 . 26 LYS HG2 H 1.29 . 1 218 . 26 LYS HG3 H 1.29 . 1 219 . 26 LYS CG C 22.69 . 1 220 . 26 LYS HD2 H 2.09 . 1 221 . 26 LYS HD3 H 2.35 . 1 222 . 26 LYS CD C 29.87 . 1 223 . 26 LYS HE2 H 2.75 . 1 224 . 26 LYS HE3 H 2.75 . 1 225 . 26 LYS CE C 42.06 . 1 226 . 27 TYR H H 8.56 . 1 227 . 27 TYR N N 118.35 . 1 228 . 27 TYR HA H 5.1 . 1 229 . 27 TYR CA C 57.56 . 1 230 . 27 TYR HB2 H 3.62 . 1 231 . 27 TYR HB3 H 2 . 1 232 . 27 TYR CB C 38.19 . 1 233 . 27 TYR HD1 H 7.12 . 1 234 . 27 TYR HD2 H 7.12 . 1 235 . 27 TYR CD1 C 135 . 1 236 . 27 TYR CD2 C 135 . 1 237 . 27 TYR HE1 H 6.07 . 1 238 . 27 TYR HE2 H 6.07 . 1 239 . 28 LYS H H 7.8 . 1 240 . 28 LYS N N 118.55 . 1 241 . 28 LYS HA H 5.42 . 1 242 . 28 LYS CA C 54.12 . 1 243 . 28 LYS HB2 H 1.85 . 1 244 . 28 LYS HB3 H 1.63 . 1 245 . 28 LYS CB C 38.5 . 1 246 . 28 LYS HG2 H 1.27 . 1 247 . 28 LYS HG3 H 1.49 . 1 248 . 28 LYS CG C 24.87 . 1 249 . 28 LYS HD2 H 1.65 . 1 250 . 28 LYS HD3 H 1.54 . 1 251 . 28 LYS CD C 29.25 . 1 252 . 28 LYS HE2 H 2.75 . 1 253 . 28 LYS HE3 H 2.75 . 1 254 . 28 LYS CE C 42.69 . 1 255 . 29 LEU H H 8.89 . 1 256 . 29 LEU N N 122.76 . 1 257 . 29 LEU HA H 4.77 . 1 258 . 29 LEU CA C 53.19 . 1 259 . 29 LEU HB2 H 1.65 . 1 260 . 29 LEU HB3 H 0.94 . 1 261 . 29 LEU CB C 46 . 1 262 . 29 LEU HG H 1.63 . 1 263 . 29 LEU CG C 26.8 . 1 264 . 29 LEU HD1 H 0.56 . 1 265 . 29 LEU HD2 H 0.61 . 1 266 . 29 LEU CD1 C 27.06 . 1 267 . 29 LEU CD2 C 26.12 . 1 268 . 30 SER H H 8.81 . 1 269 . 30 SER N N 121.80 . 1 270 . 30 SER HA H 4.99 . 1 271 . 30 SER CA C 58.19 . 1 272 . 30 SER HB2 H 4.49 . 1 273 . 30 SER HB3 H 4.11 . 1 274 . 30 SER CB C 64.75 . 1 275 . 31 LYS H H 8.81 . 1 276 . 31 LYS N N 125.53 . 1 277 . 31 LYS HA H 3.95 . 1 278 . 31 LYS CA C 61.63 . 1 279 . 31 LYS HB2 H 2.16 . 1 280 . 31 LYS HB3 H 1.89 . 1 281 . 31 LYS CB C 31.94 . 1 282 . 31 LYS HG2 H 1.89 . 1 283 . 31 LYS HG3 H 1.63 . 1 284 . 31 LYS CG C 29.75 . 1 285 . 31 LYS HD2 H 1.36 . 1 286 . 31 LYS HD3 H 1.03 . 1 287 . 31 LYS CD C 30.13 . 1 288 . 31 LYS HE2 H 2.69 . 1 289 . 31 LYS HE3 H 2.69 . 1 290 . 31 LYS CE C 42.37 . 1 291 . 32 LYS H H 8.71 . 1 292 . 32 LYS N N 121.04 . 1 293 . 32 LYS HA H 4.17 . 1 294 . 32 LYS CA C 59.44 . 1 295 . 32 LYS HB2 H 1.92 . 1 296 . 32 LYS HB3 H 1.69 . 1 297 . 32 LYS CB C 32.56 . 1 298 . 32 LYS HG2 H 1.49 . 1 299 . 32 LYS HG3 H 1.49 . 1 300 . 32 LYS CG C 24.56 . 1 301 . 32 LYS HD2 H 1.72 . 1 302 . 32 LYS HD3 H 2.02 . 1 303 . 32 LYS CD C 29.56 . 1 304 . 32 LYS HE2 H 2.69 . 1 305 . 32 LYS HE3 H 2.69 . 1 306 . 32 LYS CE C 42.37 . 1 307 . 33 GLU H H 7.56 . 1 308 . 33 GLU N N 121.40 . 1 309 . 33 GLU HA H 4.17 . 1 310 . 33 GLU CA C 58.5 . 1 311 . 33 GLU HB2 H 2.09 . 1 312 . 33 GLU HB3 H 2.22 . 1 313 . 33 GLU CB C 29.12 . 1 314 . 33 GLU HG2 H 2.25 . 1 315 . 33 GLU HG3 H 2.49 . 1 316 . 33 GLU CG C 36.44 . 1 317 . 34 LEU H H 8.71 . 1 318 . 34 LEU N N 121.73 . 1 319 . 34 LEU HA H 4 . 1 320 . 34 LEU CA C 57.56 . 1 321 . 34 LEU HB2 H 2.31 . 1 322 . 34 LEU HB3 H 1.43 . 1 323 . 34 LEU CB C 41 . 1 324 . 34 LEU HG H 1.09 . 1 325 . 34 LEU CG C 27.69 . 1 326 . 34 LEU HD1 H 0.55 . 1 327 . 34 LEU HD2 H 0.88 . 1 328 . 34 LEU CD1 C 27.69 . 1 329 . 34 LEU CD2 C 24.56 . 1 330 . 35 LYS H H 8.35 . 1 331 . 35 LYS N N 121.23 . 1 332 . 35 LYS HA H 3.67 . 1 333 . 35 LYS CA C 61 . 1 334 . 35 LYS HB2 H 2.09 . 1 335 . 35 LYS HB3 H 1.82 . 1 336 . 35 LYS CB C 31.62 . 1 337 . 35 LYS HG2 H 1.49 . 1 338 . 35 LYS HG3 H 1.43 . 1 339 . 35 LYS CG C 25.19 . 1 340 . 35 LYS HD2 H 1.56 . 1 341 . 35 LYS HD3 H 1.77 . 1 342 . 35 LYS CD C 29.87 . 1 343 . 35 LYS HE2 H 2.98 . 1 344 . 35 LYS HE3 H 2.98 . 1 345 . 35 LYS CE C 42.37 . 1 346 . 36 ASP H H 7.22 . 1 347 . 36 ASP N N 118.42 . 1 348 . 36 ASP HA H 4.38 . 1 349 . 36 ASP CA C 57.56 . 1 350 . 36 ASP HB2 H 2.69 . 1 351 . 36 ASP HB3 H 2.73 . 1 352 . 36 ASP CB C 41 . 1 353 . 37 LEU H H 8.28 . 1 354 . 37 LEU N N 123.24 . 1 355 . 37 LEU HA H 4 . 1 356 . 37 LEU CA C 58.81 . 1 357 . 37 LEU HB2 H 1.81 . 1 358 . 37 LEU HB3 H 1.16 . 1 359 . 37 LEU CB C 42.25 . 1 360 . 37 LEU HG H 1.38 . 1 361 . 37 LEU CG C 27.5 . 1 362 . 37 LEU HD1 H 0.43 . 1 363 . 37 LEU HD2 H 0.6 . 1 364 . 37 LEU CD1 C 26.8 . 1 365 . 37 LEU CD2 C 25.66 . 1 366 . 38 LEU H H 8.77 . 1 367 . 38 LEU N N 120.88 . 1 368 . 38 LEU HA H 3.74 . 1 369 . 38 LEU CA C 58.5 . 1 370 . 38 LEU HB2 H 1.09 . 1 371 . 38 LEU HB3 H 1.92 . 1 372 . 38 LEU CB C 41.62 . 1 373 . 38 LEU HG H 1.1 . 1 374 . 38 LEU CG C 25.81 . 1 375 . 38 LEU HD1 H 0.72 . 1 376 . 38 LEU HD2 H 0.64 . 1 377 . 38 LEU CD1 C 22.7 . 1 378 . 38 LEU CD2 C 25.66 . 1 379 . 39 GLN H H 7.91 . 1 380 . 39 GLN N N 114.22 . 1 381 . 39 GLN HA H 3.84 . 1 382 . 39 GLN CA C 58.81 . 1 383 . 39 GLN HB2 H 2.2 . 1 384 . 39 GLN HB3 H 2.14 . 1 385 . 39 GLN CB C 28.5 . 1 386 . 39 GLN HG2 H 2.63 . 1 387 . 39 GLN HG3 H 2.29 . 1 388 . 39 GLN CG C 35.19 . 1 389 . 39 GLN HE21 H 6.83 . 1 390 . 39 GLN HE22 H 7.21 . 1 391 . 39 GLN NE2 N 111.3 . 1 392 . 40 THR H H 7.57 . 1 393 . 40 THR N N 110.03 . 1 394 . 40 THR HA H 4.33 . 1 395 . 40 THR CA C 64.44 . 1 396 . 40 THR HB H 4.22 . 1 397 . 40 THR CB C 69.75 . 1 398 . 40 THR HG2 H 1.32 . 1 399 . 40 THR CG2 C 21.75 . 1 400 . 41 GLU H H 8.98 . 1 401 . 41 GLU N N 119.30 . 1 402 . 41 GLU HA H 4.66 . 1 403 . 41 GLU CA C 57.25 . 1 404 . 41 GLU HB2 H 1.76 . 1 405 . 41 GLU HB3 H 2.36 . 1 406 . 41 GLU CB C 30.37 . 1 407 . 41 GLU HG2 H 2.31 . 1 408 . 41 GLU HG3 H 2.56 . 1 409 . 41 GLU CG C 36.12 . 1 410 . 42 LEU H H 7.81 . 1 411 . 42 LEU N N 121.31 . 1 412 . 42 LEU HA H 5.1 . 1 413 . 42 LEU CA C 53.5 . 1 414 . 42 LEU HB2 H 2.03 . 1 415 . 42 LEU HB3 H 1.56 . 1 416 . 42 LEU CB C 42.87 . 1 417 . 42 LEU HG H 1.54 . 1 418 . 42 LEU CG C 28.62 . 1 419 . 42 LEU HD1 H 0.78 . 1 420 . 42 LEU HD2 H 0.67 . 1 421 . 42 LEU CD1 C 26.75 . 1 422 . 42 LEU CD2 C 25.19 . 1 423 . 43 SER H H 6.92 . 1 424 . 43 SER N N 113.80 . 1 425 . 43 SER HA H 3.95 . 1 426 . 43 SER CA C 62.25 . 1 427 . 43 SER HB2 H 3.89 . 1 428 . 43 SER HB3 H 4.22 . 1 429 . 43 SER CB C 63.57 . 1 430 . 44 SER H H 9.37 . 1 431 . 44 SER N N 121.09 . 1 432 . 44 SER HA H 4.55 . 1 433 . 44 SER CA C 62.25 . 1 434 . 44 SER HB2 H 4.17 . 1 435 . 44 SER HB3 H 4 . 1 436 . 44 SER CB C 62 . 1 437 . 45 PHE H H 8.01 . 1 438 . 45 PHE N N 123.82 . 1 439 . 45 PHE HA H 4.55 . 1 440 . 45 PHE CA C 57.88 . 1 441 . 45 PHE HB2 H 3.51 . 1 442 . 45 PHE HB3 H 3.13 . 1 443 . 45 PHE CB C 36.62 . 1 444 . 45 PHE HD1 H 7.12 . 1 445 . 45 PHE HD2 H 7.12 . 1 446 . 45 PHE CD1 C 130.5 . 1 447 . 45 PHE CD2 C 130.5 . 1 448 . 45 PHE HZ H 7.27 . 1 449 . 45 PHE CZ C 138.6 . 1 450 . 46 LEU H H 8.35 . 1 451 . 46 LEU N N 117.14 . 1 452 . 46 LEU HA H 4.17 . 1 453 . 46 LEU CA C 57.88 . 1 454 . 46 LEU HB2 H 1.87 . 1 455 . 46 LEU HB3 H 1.54 . 1 456 . 46 LEU CB C 41.31 . 1 457 . 46 LEU HG H 1.89 . 1 458 . 46 LEU CG C 27.06 . 1 459 . 46 LEU HD1 H 0.85 . 1 460 . 46 LEU HD2 H 0.76 . 1 461 . 46 LEU CD1 C 23.62 . 1 462 . 46 LEU CD2 C 26.12 . 1 463 . 47 ASP H H 7.75 . 1 464 . 47 ASP N N 119.37 . 1 465 . 47 ASP HA H 4.6 . 1 466 . 47 ASP CA C 57.25 . 1 467 . 47 ASP HB2 H 2.91 . 1 468 . 47 ASP HB3 H 2.74 . 1 469 . 47 ASP CB C 41.62 . 1 470 . 48 VAL H H 7.47 . 1 471 . 48 VAL N N 113.44 . 1 472 . 48 VAL HA H 4.53 . 1 473 . 48 VAL CA C 59.75 . 1 474 . 48 VAL CB C 31.62 . 1 475 . 48 VAL HG1 H 1.05 . 1 476 . 48 VAL HG2 H 0.93 . 1 477 . 48 VAL CG1 C 18.94 . 1 478 . 48 VAL CG2 C 21.75 . 1 479 . 49 GLN H H 7.33 . 1 480 . 49 GLN N N 119.12 . 1 481 . 49 GLN HA H 4.17 . 1 482 . 49 GLN CA C 56.63 . 1 483 . 49 GLN HB2 H 2.14 . 1 484 . 49 GLN HB3 H 1.76 . 1 485 . 49 GLN CB C 31 . 1 486 . 49 GLN HG2 H 2.52 . 1 487 . 49 GLN HG3 H 2.16 . 1 488 . 49 GLN CG C 33.31 . 1 489 . 49 GLN HE21 H 7.62 . 1 490 . 49 GLN HE22 H 6.53 . 1 491 . 49 GLN NE2 N 108.5 . 1 492 . 50 LYS H H 8.06 . 1 493 . 50 LYS N N 122.94 . 1 494 . 50 LYS HA H 4.11 . 1 495 . 50 LYS CA C 56.31 . 1 496 . 50 LYS CB C 31.31 . 1 497 . 50 LYS HG2 H 1.03 . 1 498 . 50 LYS HG3 H 0.89 . 1 499 . 50 LYS CG C 24.87 . 1 500 . 50 LYS HD2 H 1.29 . 1 501 . 50 LYS HD3 H 1.29 . 1 502 . 50 LYS CD C 28.31 . 1 503 . 50 LYS HE2 H 2.69 . 1 504 . 50 LYS HE3 H 2.69 . 1 505 . 50 LYS CE C 42.69 . 1 506 . 51 ASP H H 7.38 . 1 507 . 51 ASP N N 119.45 . 1 508 . 51 ASP HA H 4.71 . 1 509 . 51 ASP CA C 51.62 . 1 510 . 51 ASP HB2 H 2.63 . 1 511 . 51 ASP HB3 H 3.07 . 1 512 . 51 ASP CB C 40.37 . 1 513 . 52 ALA H H 7.97 . 1 514 . 52 ALA N N 126.06 . 1 515 . 52 ALA HA H 4.28 . 1 516 . 52 ALA CA C 54.44 . 1 517 . 52 ALA HB H 1.38 . 1 518 . 52 ALA CB C 19.12 . 1 519 . 53 ASP H H 8.13 . 1 520 . 53 ASP N N 118.26 . 1 521 . 53 ASP HA H 4.38 . 1 522 . 53 ASP CA C 57.56 . 1 523 . 53 ASP HB2 H 2.74 . 1 524 . 53 ASP HB3 H 2.69 . 1 525 . 53 ASP CB C 41 . 1 526 . 54 ALA H H 7.51 . 1 527 . 54 ALA N N 122.94 . 1 528 . 54 ALA HA H 4.06 . 1 529 . 54 ALA CA C 54.75 . 1 530 . 54 ALA HB H 1.43 . 1 531 . 54 ALA CB C 18.52 . 1 532 . 55 VAL H H 7.21 . 1 533 . 55 VAL N N 117.60 . 1 534 . 55 VAL HA H 3.35 . 1 535 . 55 VAL CA C 66.63 . 1 536 . 55 VAL HB H 2.09 . 1 537 . 55 VAL CB C 31.62 . 1 538 . 55 VAL HG1 H 0.83 . 1 539 . 55 VAL HG2 H 1.69 . 1 540 . 55 VAL CG1 C 22.69 . 1 541 . 55 VAL CG2 C 26.5 . 1 542 . 56 ASP H H 8.41 . 1 543 . 56 ASP N N 119.90 . 1 544 . 56 ASP HA H 4.33 . 1 545 . 56 ASP CA C 57.56 . 1 546 . 56 ASP HB2 H 2.63 . 1 547 . 56 ASP HB3 H 2.8 . 1 548 . 56 ASP CB C 41.31 . 1 549 . 57 LYS H H 7.9 . 1 550 . 57 LYS N N 118.34 . 1 551 . 57 LYS HA H 3.95 . 1 552 . 57 LYS CA C 60.06 . 1 553 . 57 LYS HB2 H 1.87 . 1 554 . 57 LYS HB3 H 1.92 . 1 555 . 57 LYS CB C 32.87 . 1 556 . 57 LYS HG2 H 1.43 . 1 557 . 57 LYS HG3 H 1.56 . 1 558 . 57 LYS CG C 25.19 . 1 559 . 57 LYS HD2 H 1.64 . 1 560 . 57 LYS HD3 H 1.64 . 1 561 . 57 LYS CD C 29.87 . 1 562 . 57 LYS HE2 H 2.98 . 1 563 . 57 LYS HE3 H 2.98 . 1 564 . 57 LYS CE C 42.37 . 1 565 . 58 ILE H H 7.34 . 1 566 . 58 ILE N N 120.60 . 1 567 . 58 ILE HA H 3.78 . 1 568 . 58 ILE CA C 65.38 . 1 569 . 58 ILE HB H 1.92 . 1 570 . 58 ILE CB C 38.5 . 1 571 . 58 ILE HG12 H 1.06 . 1 572 . 58 ILE HG13 H 0.88 . 1 573 . 58 ILE CG1 C 30.19 . 1 574 . 58 ILE CG2 C 16.44 . 1 575 . 58 ILE HD1 H 0.72 . 1 576 . 58 ILE CD1 C 13.62 . 1 577 . 59 MET H H 8.49 . 1 578 . 59 MET N N 117.62 . 1 579 . 59 MET HA H 4.17 . 1 580 . 59 MET CA C 57.88 . 1 581 . 59 MET HB2 H 1.92 . 1 582 . 59 MET HB3 H 2.29 . 1 583 . 59 MET CB C 31 . 1 584 . 59 MET HG3 H 2.85 . 1 585 . 59 MET CG C 33.62 . 1 586 . 60 LYS H H 8.56 . 1 587 . 60 LYS N N 119.63 . 1 588 . 60 LYS HA H 4.06 . 1 589 . 60 LYS CA C 59.13 . 1 590 . 60 LYS HB2 H 1.81 . 2 591 . 60 LYS CB C 32.25 . 1 592 . 60 LYS HG2 H 1.43 . 1 593 . 60 LYS HG3 H 1.43 . 1 594 . 60 LYS CG C 25.5 . 1 595 . 60 LYS HD2 H 1.64 . 1 596 . 60 LYS HD3 H 1.64 . 1 597 . 60 LYS CD C 29.56 . 1 598 . 60 LYS HE2 H 2.98 . 1 599 . 60 LYS HE3 H 2.98 . 1 600 . 60 LYS CE C 42.37 . 1 601 . 61 GLU H H 7.46 . 1 602 . 61 GLU N N 120.95 . 1 603 . 61 GLU HA H 4.06 . 1 604 . 61 GLU CA C 60.06 . 1 605 . 61 GLU HB2 H 2.09 . 1 606 . 61 GLU HB3 H 2.25 . 1 607 . 61 GLU CB C 28.94 . 1 608 . 61 GLU HG2 H 2.25 . 1 609 . 61 GLU HG3 H 2.4 . 1 610 . 61 GLU CG C 36.44 . 1 611 . 62 LEU H H 7.59 . 1 612 . 62 LEU N N 117.60 . 1 613 . 62 LEU HA H 3.95 . 1 614 . 62 LEU CA C 57.56 . 1 615 . 62 LEU HB2 H 1.92 . 1 616 . 62 LEU HB3 H 1.49 . 1 617 . 62 LEU CB C 41 . 1 618 . 62 LEU HG H 2.25 . 1 619 . 62 LEU CG C 26.12 . 1 620 . 62 LEU HD1 H 0.83 . 1 621 . 62 LEU HD2 H 0.82 . 1 622 . 62 LEU CD1 C 22.69 . 1 623 . 62 LEU CD2 C 26.52 . 1 624 . 63 ASP H H 7.49 . 1 625 . 63 ASP N N 116.33 . 1 626 . 63 ASP HA H 4.49 . 1 627 . 63 ASP CA C 56.31 . 1 628 . 63 ASP HB2 H 2.66 . 1 629 . 63 ASP HB3 H 2.72 . 1 630 . 63 ASP CB C 42.25 . 1 631 . 64 GLU H H 8.18 . 1 632 . 64 GLU N N 119.30 . 1 633 . 64 GLU HA H 4.11 . 1 634 . 64 GLU CA C 58.19 . 1 635 . 64 GLU HB2 H 2.03 . 2 636 . 64 GLU CB C 30.37 . 1 637 . 64 GLU HG2 H 2.47 . 1 638 . 64 GLU HG3 H 2.25 . 1 639 . 64 GLU CG C 36.44 . 1 640 . 65 ASN H H 7.71 . 1 641 . 65 ASN N N 118.26 . 1 642 . 65 ASN HA H 5.2 . 1 643 . 65 ASN CA C 51.94 . 1 644 . 65 ASN HB2 H 2.91 . 1 645 . 65 ASN HB3 H 2.69 . 1 646 . 65 ASN CB C 39.12 . 1 647 . 65 ASN HD21 H 8.10 . 1 648 . 65 ASN HD22 H 6.99 . 1 649 . 65 ASN ND2 N 115.61 . 1 650 . 66 GLY H H 7.59 . 1 651 . 66 GLY N N 107.63 . 1 652 . 66 GLY HA2 H 3.95 . 1 653 . 66 GLY HA3 H 4 . 1 654 . 66 GLY CA C 48.19 . 1 655 . 67 ASP H H 8.29 . 1 656 . 67 ASP N N 116.22 . 1 657 . 67 ASP HA H 4.82 . 1 658 . 67 ASP CA C 54.12 . 1 659 . 67 ASP HB2 H 2.69 . 1 660 . 67 ASP HB3 H 2.8 . 1 661 . 67 ASP CB C 40.69 . 1 662 . 68 GLY H H 8.23 . 1 663 . 68 GLY N N 109.71 . 1 664 . 68 GLY HA2 H 4.29 . 1 665 . 68 GLY HA3 H 3.89 . 1 666 . 68 GLY CA C 44.88 . 1 667 . 69 GLU H H 8.43 . 1 668 . 69 GLU N N 117.68 . 1 669 . 69 GLU HA H 5.26 . 1 670 . 69 GLU CA C 55.06 . 1 671 . 69 GLU HB2 H 1.92 . 1 672 . 69 GLU HB3 H 1.84 . 1 673 . 69 GLU CB C 34.12 . 1 674 . 69 GLU HG3 H 2.23 . 1 675 . 69 GLU HG2 H 2.1 . 1 676 . 69 GLU CG C 35.811 . 1 677 . 70 VAL H H 9.12 . 1 678 . 70 VAL N N 115.40 . 1 679 . 70 VAL HA H 5.04 . 1 680 . 70 VAL CA C 59.44 . 1 681 . 70 VAL HB H 2.47 . 1 682 . 70 VAL CB C 35.37 . 1 683 . 70 VAL HG1 H 1.05 . 1 684 . 70 VAL HG2 H 0.94 . 1 685 . 70 VAL CG1 C 19.87 . 1 686 . 70 VAL CG2 C 22.06 . 1 687 . 71 ASP H H 8.34 . 1 688 . 71 ASP N N 122.17 . 1 689 . 71 ASP HA H 5.59 . 1 690 . 71 ASP CA C 51.31 . 1 691 . 71 ASP HB2 H 2.74 . 1 692 . 71 ASP HB3 H 3.56 . 1 693 . 71 ASP CB C 42.87 . 1 694 . 72 PHE H H 9.4 . 1 695 . 72 PHE N N 120.14 . 1 696 . 72 PHE HA H 3.32 . 1 697 . 72 PHE CA C 61.94 . 1 698 . 72 PHE HB2 H 2.72 . 1 699 . 72 PHE HB3 H 2.6 . 1 700 . 72 PHE CB C 40.37 . 1 701 . 72 PHE HD1 H 6.54 . 2 702 . 72 PHE HE1 H 7.01 . 2 703 . 72 PHE HZ H 7.3 . 1 704 . 73 GLN H H 7.93 . 1 705 . 73 GLN N N 116.99 . 1 706 . 73 GLN HA H 3.45 . 1 707 . 73 GLN CA C 60.69 . 1 708 . 73 GLN HB2 H 2.09 . 2 709 . 73 GLN CB C 28.81 . 1 710 . 73 GLN HG2 H 2.25 . 1 711 . 73 GLN HG3 H 2.09 . 1 712 . 73 GLN CG C 36.44 . 1 713 . 73 GLN HE21 H 6.83 . 1 714 . 73 GLN HE22 H 7.63 . 1 715 . 73 GLN NE2 N 111.7 . 1 716 . 74 GLU H H 8.25 . 1 717 . 74 GLU N N 120.30 . 1 718 . 74 GLU HA H 3.95 . 1 719 . 74 GLU CA C 59.44 . 1 720 . 74 GLU HB2 H 2.31 . 1 721 . 74 GLU HB3 H 1.96 . 1 722 . 74 GLU CB C 30.37 . 1 723 . 74 GLU HG2 H 2.53 . 1 724 . 74 GLU HG3 H 1.98 . 1 725 . 74 GLU CG C 36.75 . 1 726 . 75 PHE H H 8.44 . 1 727 . 75 PHE N N 120.85 . 1 728 . 75 PHE HA H 4.22 . 1 729 . 75 PHE CA C 61 . 1 730 . 75 PHE HB2 H 3.51 . 1 731 . 75 PHE HB3 H 3.18 . 1 732 . 75 PHE CB C 39.12 . 1 733 . 75 PHE HD2 H 7.06 . 1 734 . 75 PHE CD2 C 137.2 . 1 735 . 75 PHE HE1 H 7.24 . 1 736 . 75 PHE HE2 H 7.24 . 1 737 . 75 PHE HZ H 7.36 . 1 738 . 76 VAL H H 7.9 . 1 739 . 76 VAL N N 118.34 . 1 740 . 76 VAL HA H 2.8 . 1 741 . 76 VAL CA C 67.25 . 1 742 . 76 VAL HB H 1.64 . 1 743 . 76 VAL CB C 30.37 . 1 744 . 76 VAL HG1 H 0.45 . 1 745 . 76 VAL HG2 H 0.28 . 1 746 . 76 VAL CG1 C 22.69 . 1 747 . 76 VAL CG2 C 23.31 . 1 748 . 77 VAL H H 7.61 . 1 749 . 77 VAL N N 120.34 . 1 750 . 77 VAL HA H 3.4 . 1 751 . 77 VAL CA C 66.94 . 1 752 . 77 VAL HB H 2.14 . 1 753 . 77 VAL CB C 31.31 . 1 754 . 77 VAL HG1 H 0.99 . 1 755 . 77 VAL HG2 H 0.88 . 1 756 . 77 VAL CG1 C 23.62 . 1 757 . 77 VAL CG2 C 20.81 . 1 758 . 78 LEU H H 7.78 . 1 759 . 78 LEU N N 122.09 . 1 760 . 78 LEU HA H 4.11 . 1 761 . 78 LEU CA C 58.5 . 1 762 . 78 LEU HB2 H 1.98 . 1 763 . 78 LEU HB3 H 1.32 . 1 764 . 78 LEU CB C 42.25 . 1 765 . 78 LEU HG H 1.85 . 1 766 . 78 LEU CG C 27.37 . 1 767 . 78 LEU HD1 H 0.93 . 1 768 . 78 LEU HD2 H 0.85 . 1 769 . 78 LEU CD1 C 26.44 . 1 770 . 78 LEU CD2 C 23.94 . 1 771 . 79 VAL H H 8.22 . 1 772 . 79 VAL N N 118.92 . 1 773 . 79 VAL HA H 3.45 . 1 774 . 79 VAL CA C 67.25 . 1 775 . 79 VAL HB H 1.76 . 1 776 . 79 VAL CB C 31.62 . 1 777 . 79 VAL HG1 H 0.88 . 1 778 . 79 VAL HG2 H 0.5 . 1 779 . 79 VAL CG1 C 23.00 . 1 780 . 79 VAL CG2 C 23.62 . 1 781 . 80 ALA H H 9.02 . 1 782 . 80 ALA N N 126.42 . 1 783 . 80 ALA HA H 4.06 . 1 784 . 80 ALA CA C 55.69 . 1 785 . 80 ALA HB H 1.43 . 1 786 . 80 ALA CB C 17.87 . 1 787 . 81 ALA H H 8.15 . 1 788 . 81 ALA N N 122.31 . 1 789 . 81 ALA HA H 4 . 1 790 . 81 ALA CA C 55.37 . 1 791 . 81 ALA HB H 1.49 . 1 792 . 81 ALA CB C 17.87 . 1 793 . 82 LEU H H 8.09 . 1 794 . 82 LEU N N 119.03 . 1 795 . 82 LEU HA H 4 . 1 796 . 82 LEU CA C 57.88 . 1 797 . 82 LEU HB2 H 1.98 . 2 798 . 82 LEU CB C 42.25 . 1 799 . 82 LEU HG H 1.38 . 1 800 . 82 LEU CG C 27.37 . 1 801 . 82 LEU HD1 H 0.94 . 1 802 . 82 LEU HD2 H 0.89 . 1 803 . 82 LEU CD1 C 28 . 1 804 . 82 LEU CD2 C 25.81 . 1 805 . 83 THR H H 8.34 . 1 806 . 83 THR N N 118.14 . 1 807 . 83 THR HA H 3.67 . 1 808 . 83 THR CA C 69.13 . 1 809 . 83 THR HB H 4.66 . 1 810 . 83 THR CB C 67.84 . 1 811 . 83 THR HG2 H 1.16 . 1 812 . 83 THR CG2 C 22.06 . 1 813 . 84 VAL H H 7.96 . 1 814 . 84 VAL N N 122.18 . 1 815 . 84 VAL HA H 3.24 . 1 816 . 84 VAL CA C 65.38 . 1 817 . 84 VAL HB H 1.81 . 1 818 . 84 VAL CB C 31 . 1 819 . 84 VAL HG1 H 0.5 . 1 820 . 84 VAL HG2 H 0.45 . 1 821 . 84 VAL CG1 C 20.5 . 1 822 . 84 VAL CG2 C 22.06 . 1 823 . 85 ALA H H 7.16 . 1 824 . 85 ALA N N 118.11 . 1 825 . 85 ALA HA H 4.55 . 1 826 . 85 ALA CA C 54.13 . 1 827 . 85 ALA HB H 1.7 . 1 828 . 85 ALA CB C 20.37 . 1 829 . 86 CYS H H 7.43 . 1 830 . 86 CYS N N 112.93 . 1 831 . 86 CYS HA H 4.49 . 1 832 . 86 CYS CA C 60.69 . 1 833 . 86 CYS HB2 H 3.07 . 2 834 . 86 CYS CB C 32.25 . 1 835 . 87 ASN H H 8.4 . 1 836 . 87 ASN N N 118.85 . 1 837 . 87 ASN HA H 4.44 . 1 838 . 87 ASN CA C 54.5 . 1 839 . 87 ASN HB2 H 2.69 . 1 840 . 87 ASN HB3 H 2.14 . 1 841 . 87 ASN CB C 42.06 . 1 842 . 88 ASN H H 8.99 . 1 843 . 88 ASN N N 124.89 . 1 844 . 88 ASN HA H 4.25 . 1 845 . 88 ASN CA C 56.31 . 1 846 . 88 ASN HB2 H 2.78 . 2 847 . 88 ASN CB C 38.5 . 1 848 . 88 ASN HD21 H 6.86 . 1 849 . 88 ASN HD22 H 7.52 . 1 850 . 88 ASN ND2 N 112.57 . 1 851 . 89 PHE H H 8.65 . 1 852 . 89 PHE N N 121.04 . 1 853 . 89 PHE HA H 4.07 . 1 854 . 89 PHE CA C 59.13 . 1 855 . 89 PHE HB2 H 3.13 . 1 856 . 89 PHE HB3 H 2.03 . 1 857 . 89 PHE CB C 39.5 . 1 858 . 89 PHE HD1 H 7.42 . 1 859 . 89 PHE HD2 H 7.42 . 1 860 . 89 PHE HE1 H 7.24 . 1 861 . 89 PHE HE2 H 7.24 . 1 862 . 90 PHE HA H 4.38 . 1 863 . 90 PHE CA C 59.31 . 1 864 . 90 PHE HB2 H 3.13 . 1 865 . 90 PHE HB3 H 2.91 . 1 866 . 90 PHE CB C 39.12 . 1 867 . 91 TRP H H 7.4 . 1 868 . 91 TRP N N 119.70 . 1 869 . 91 TRP HA H 4.6 . 1 870 . 91 TRP CA C 56.63 . 1 871 . 91 TRP HB2 H 3.51 . 1 872 . 91 TRP HB3 H 2.69 . 1 873 . 91 TRP CB C 31.25 . 1 874 . 91 TRP NE1 N 130.06 . 1 875 . 92 GLU H H 7.73 . 1 876 . 92 GLU N N 121.97 . 1 877 . 92 GLU HA H 4.38 . 1 878 . 92 GLU CA C 56.63 . 1 879 . 92 GLU HB2 H 1.92 . 2 880 . 92 GLU CB C 30.37 . 1 881 . 92 GLU HG2 H 2.25 . 1 882 . 92 GLU HG3 H 2.25 . 1 883 . 92 GLU CG C 36.12 . 1 884 . 93 ASN H H 8.48 . 1 885 . 93 ASN N N 121.13 . 1 886 . 93 ASN HA H 4.82 . 1 887 . 93 ASN CA C 53.5 . 1 888 . 93 ASN HB2 H 2.91 . 1 889 . 93 ASN HB3 H 2.74 . 1 890 . 93 ASN CB C 39.12 . 1 891 . 93 ASN HD21 H 7.50 . 1 892 . 93 ASN HD22 H 6.84 . 1 893 . 93 ASN ND2 N 113.31 . 1 894 . 94 SER H H 7.83 . 1 895 . 94 SER N N 122.14 . 1 896 . 94 SER HA H 4.28 . 1 897 . 94 SER CA C 60.06 . 1 898 . 94 SER HB2 H 3.89 . 2 899 . 94 SER CB C 65.03 . 1 stop_ save_ save_assigned_chemical_shifts_minor_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one $sample_two stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'S100A 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 . 1 MET H H 8.4 . 1 2 . 1 MET N N 128.88 . 1 3 . 1 MET HA H 4.66 . 1 4 . 1 MET CA C 54.13 . 1 5 . 1 MET HB2 H 2.63 . 2 6 . 1 MET CB C 33.5 . 1 7 . 1 MET HG2 H 2.20 . 1 8 . 1 MET HG3 H 2.03 . 1 9 . 1 MET CG C 32.06 . 1 10 . 3 SER H H 9.08 . 1 11 . 3 SER N N 119.50 . 1 12 . 3 SER HA H 4.66 . 1 13 . 3 SER CA C 57.25 . 1 14 . 3 SER HB2 H 4.55 . 1 15 . 3 SER HB3 H 4.15 . 1 16 . 3 SER CB C 65.38 . 1 17 . 4 GLU H H 9.18 . 1 18 . 4 GLU N N 123.50 . 1 19 . 4 GLU HA H 4.17 . 1 20 . 4 GLU CA C 60.69 . 1 21 . 4 GLU HB2 H 2.03 . 1 22 . 4 GLU HB3 H 1.69 . 1 23 . 4 GLU CB C 29.12 . 1 24 . 4 GLU HG2 H 2.42 . 1 25 . 4 GLU HG3 H 2.31 . 1 26 . 4 GLU CG C 37.37 . 1 27 . 6 GLU H H 7.84 . 1 28 . 6 GLU N N 118.92 . 1 29 . 6 GLU HA H 3.35 . 1 30 . 6 GLU CA C 59.75 . 1 31 . 6 GLU HB2 H 1.68 . 1 32 . 6 GLU HB3 H 2.09 . 1 33 . 6 GLU CB C 29.12 . 1 34 . 6 GLU HG2 H 2.35 . 1 35 . 6 GLU HG3 H 2.23 . 1 36 . 6 GLU CG C 37.37 . 1 37 . 7 THR H H 8.48 . 1 38 . 7 THR N N 116.71 . 1 39 . 7 THR HA H 4.06 . 1 40 . 7 THR CA C 66.94 . 1 41 . 7 THR HB H 4.38 . 1 42 . 7 THR CB C 69.13 . 1 43 . 7 THR HG2 H 1.32 . 1 44 . 7 THR CG2 C 21.75 . 1 45 . 11 THR H H 8.5 . 1 46 . 11 THR N N 118.82 . 1 47 . 11 THR HA H 4.11 . 1 48 . 11 THR CA C 67.56 . 1 49 . 11 THR HB H 4.66 . 1 50 . 11 THR CB C 69.13 . 1 51 . 11 THR HG2 H 1.27 . 2 52 . 11 THR CG2 C 22.37 . 1 53 . 41 GLU H H 9.01 . 1 54 . 41 GLU N N 119.24 . 1 55 . 41 GLU HA H 4.66 . 1 56 . 41 GLU CA C 57.25 . 1 57 . 41 GLU HB2 H 1.76 . 1 58 . 41 GLU HB3 H 2.36 . 1 59 . 41 GLU CB C 30.37 . 1 60 . 41 GLU HG2 H 2.31 . 1 61 . 41 GLU HG3 H 2.56 . 1 62 . 41 GLU CG C 36.12 . 1 63 . 42 LEU H H 7.83 . 1 64 . 42 LEU N N 121.08 . 1 65 . 42 LEU HA H 5.1 . 1 66 . 42 LEU CA C 53.5 . 1 67 . 42 LEU HB2 H 2.03 . 1 68 . 42 LEU HB3 H 1.56 . 1 69 . 42 LEU CB C 42.87 . 1 70 . 42 LEU HG H 1.54 . 1 71 . 42 LEU CG C 28.62 . 1 72 . 42 LEU HD1 H 0.78 . 1 73 . 42 LEU HD2 H 0.67 . 1 74 . 42 LEU CD1 C 26.75 . 1 75 . 42 LEU CD2 C 25.19 . 1 76 . 43 SER H H 6.84 . 1 77 . 43 SER N N 113.46 . 1 78 . 43 SER HA H 3.95 . 1 79 . 43 SER CA C 62.25 . 1 80 . 43 SER HB2 H 3.89 . 1 81 . 43 SER HB3 H 4.22 . 1 82 . 43 SER CB C 63.57 . 1 83 . 44 SER H H 9.34 . 1 84 . 44 SER N N 121.07 . 1 85 . 44 SER HA H 4.55 . 1 86 . 44 SER CA C 62.25 . 1 87 . 44 SER HB2 H 4.17 . 1 88 . 44 SER HB3 H 4 . 1 89 . 44 SER CB C 62 . 1 90 . 45 PHE H H 8.06 . 1 91 . 45 PHE N N 124.08 . 1 92 . 45 PHE HA H 4.55 . 1 93 . 45 PHE CA C 57.88 . 1 94 . 45 PHE HB2 H 3.51 . 1 95 . 45 PHE HB3 H 3.13 . 1 96 . 45 PHE CB C 36.62 . 1 97 . 45 PHE HD2 H 7.12 . 1 98 . 45 PHE CD2 C 130.5 . 1 99 . 45 PHE HZ H 7.27 . 1 100 . 45 PHE CZ C 138.6 . 1 101 . 46 LEU H H 8.41 . 1 102 . 46 LEU N N 117.05 . 1 103 . 46 LEU HA H 4.17 . 1 104 . 46 LEU CA C 57.88 . 1 105 . 46 LEU HB2 H 1.87 . 1 106 . 46 LEU HB3 H 1.54 . 1 107 . 46 LEU CB C 41.31 . 1 108 . 46 LEU HG H 1.89 . 1 109 . 46 LEU CG C 27.06 . 1 110 . 46 LEU HD1 H 0.85 . 1 111 . 46 LEU HD2 H 0.76 . 1 112 . 46 LEU CD1 C 23.62 . 1 113 . 46 LEU CD2 C 26.12 . 1 114 . 87 ASN H H 8.33 . 1 115 . 87 ASN N N 118.76 . 1 116 . 87 ASN HA H 4.49 . 1 117 . 87 ASN HB2 H 2.63 . 1 118 . 87 ASN HB3 H 2.24 . 1 119 . 94 SER H H 7.84 . 1 120 . 94 SER N N 122.30 . 1 121 . 94 SER HA H 4.28 . 1 122 . 94 SER CA C 60.06 . 1 123 . 94 SER HB2 H 3.89 . 2 124 . 94 SER CB C 65.03 . 1 stop_ save_ save_assigned_chemical_shifts_minor_two _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one $sample_two stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'S100A 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 . 3 SER H H 9.47 . 1 2 . 3 SER N N 119.88 . 1 3 . 3 SER HA H 4.66 . 1 4 . 3 SER CA C 57.25 . 1 5 . 3 SER HB2 H 4.55 . 1 6 . 3 SER HB3 H 4.15 . 1 7 . 3 SER CB C 65.38 . 1 8 . 7 THR H H 8.45 . 1 9 . 7 THR N N 116.15 . 1 10 . 7 THR HA H 4.06 . 1 11 . 7 THR CA C 66.94 . 1 12 . 7 THR HB H 4.38 . 1 13 . 7 THR CB C 69.13 . 1 14 . 7 THR HG2 H 1.32 . 1 15 . 7 THR CG2 C 21.75 . 1 stop_ save_