data_17866 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H,15N and 13C backbone and side chain chemical shifts of human halo S100P ; _BMRB_accession_number 17866 _BMRB_flat_file_name bmr17866.str _Entry_type original _Submission_date 2011-08-17 _Accession_date 2011-08-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'S100P calcium binding protein' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rao Penumutchu S. . 2 Yu Chin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 452 "13C chemical shifts" 327 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-01-17 update BMRB 'update entry citation' 2012-03-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N backbone and side chain resonance assignments of human halo S100A1.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22311340 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gupta Arun A. . 2 Mohan Sepuru K. . 3 Chin Yu . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 6 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 213 _Page_last 215 _Year 2012 _Details . loop_ _Keyword 'Alpha Helix' 'calcium binding protein' 'Halo S100P' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name S100P _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label S100P $S100P stop_ _System_molecular_weight 10399.87 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_S100P _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100P _Molecular_mass 10399.873 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; MTELETAMGMIIDVFSRYSG SEGSTQTLTKGELKVLMEKE LPGFLQSGKDKDAVDKLLKD LDANGDAQVDFSEFIVFVAA ITSACHKYFEKAGLK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 GLU 4 LEU 5 GLU 6 THR 7 ALA 8 MET 9 GLY 10 MET 11 ILE 12 ILE 13 ASP 14 VAL 15 PHE 16 SER 17 ARG 18 TYR 19 SER 20 GLY 21 SER 22 GLU 23 GLY 24 SER 25 THR 26 GLN 27 THR 28 LEU 29 THR 30 LYS 31 GLY 32 GLU 33 LEU 34 LYS 35 VAL 36 LEU 37 MET 38 GLU 39 LYS 40 GLU 41 LEU 42 PRO 43 GLY 44 PHE 45 LEU 46 GLN 47 SER 48 GLY 49 LYS 50 ASP 51 LYS 52 ASP 53 ALA 54 VAL 55 ASP 56 LYS 57 LEU 58 LEU 59 LYS 60 ASP 61 LEU 62 ASP 63 ALA 64 ASN 65 GLY 66 ASP 67 ALA 68 GLN 69 VAL 70 ASP 71 PHE 72 SER 73 GLU 74 PHE 75 ILE 76 VAL 77 PHE 78 VAL 79 ALA 80 ALA 81 ILE 82 THR 83 SER 84 ALA 85 CYS 86 HIS 87 LYS 88 TYR 89 PHE 90 GLU 91 LYS 92 ALA 93 GLY 94 LEU 95 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 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 1J55 "The Crystal Structure Of Ca+-Bound Human S100p Determined At 2.0a Resolution By X-Ray" 100.00 95 100.00 100.00 1.56e-60 PDB 2MJW "Structural Insights Into Calcium Bound S100p - V Domain Of The Receptor For Advanced Glycation End Products (rage) Complex" 98.95 94 100.00 100.00 8.65e-60 DBJ BAJ20330 "S100 calcium binding protein P [synthetic construct]" 100.00 95 100.00 100.00 1.56e-60 EMBL CAA46566 "S100P calcium-binding protein [Homo sapiens]" 100.00 95 100.00 100.00 1.56e-60 GB AAB21475 "S-100P=Ca(2+)-binding protein [human, placenta, Peptide, 91 aa]" 95.79 91 97.80 97.80 2.92e-55 GB AAH06819 "S100 calcium binding protein P [Homo sapiens]" 100.00 95 100.00 100.00 1.56e-60 GB AAO41114 "calcium-binding S100 protein [Homo sapiens]" 100.00 95 100.00 100.00 1.56e-60 GB AAP35953 "S100 calcium binding protein P [Homo sapiens]" 100.00 95 100.00 100.00 1.56e-60 GB AAS00487 "migration-inducing gene 9 protein [Homo sapiens]" 92.63 88 98.86 100.00 8.04e-55 REF NP_005971 "protein S100-P [Homo sapiens]" 100.00 95 100.00 100.00 1.56e-60 REF XP_001091876 "PREDICTED: protein S100-P [Macaca mulatta]" 100.00 95 100.00 100.00 1.56e-60 REF XP_002814597 "PREDICTED: protein S100-P [Pongo abelii]" 100.00 95 100.00 100.00 1.56e-60 REF XP_003310290 "PREDICTED: protein S100-P [Pan troglodytes]" 100.00 95 98.95 100.00 8.44e-60 REF XP_003816512 "PREDICTED: protein S100-P [Pan paniscus]" 100.00 95 98.95 100.00 8.44e-60 SP P25815 "RecName: Full=Protein S100-P; AltName: Full=Migration-inducing gene 9 protein; Short=MIG9; AltName: Full=Protein S100-E; AltNam" 100.00 95 100.00 100.00 1.56e-60 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 $S100P Human 9616 Eukaryota Metazoa Homo sapiens 'BL21(DE3) pLys' 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 $S100P 'recombinant technology' . Escherichia coli 'BL21 (DE3) pLys' pET(20b) 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 $S100P 1.0 mM '[U-100% 13C; U-100% 15N]' TRIS 20 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' 'sodium azide' 0.1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMR _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HN(CA)CO' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name S100P _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 MET HA H 4.16 0.020 1 2 1 1 MET HB2 H 2.04 0.020 2 3 1 1 MET HB3 H 2.01 0.020 2 4 1 1 MET HG2 H 2.47 0.020 2 5 1 1 MET HG3 H 2.47 0.020 2 6 1 1 MET C C 173.54 0.200 1 7 1 1 MET CA C 55.21 0.200 1 8 1 1 MET CB C 30.94 0.200 1 9 2 2 THR H H 9.33 0.02 1 10 2 2 THR HA H 4.9 0.020 1 11 2 2 THR HB H 4.47 0.020 1 12 2 2 THR HG2 H 1.19 0.020 1 13 2 2 THR C C 175.32 0.20 1 14 2 2 THR CA C 61.14 0.200 1 15 2 2 THR CB C 70.06 0.200 1 16 2 2 THR CG2 C 21.38 0.200 1 17 2 2 THR N N 116.09 0.20 1 18 3 3 GLU H H 9.59 0.02 1 19 3 3 GLU HA H 3.96 0.020 1 20 3 3 GLU HB2 H 2.02 0.020 2 21 3 3 GLU HB3 H 2.1 0.020 2 22 3 3 GLU HG2 H 2.1 0.020 2 23 3 3 GLU HG3 H 2.36 0.020 2 24 3 3 GLU C C 178.21 0.20 1 25 3 3 GLU CA C 60.64 0.200 1 26 3 3 GLU CB C 28.98 0.200 1 27 3 3 GLU CG C 36.27 0.200 1 28 3 3 GLU N N 125.85 0.20 1 29 4 4 LEU H H 8.8 0.02 1 30 4 4 LEU HA H 3.85 0.020 1 31 4 4 LEU HB2 H 1.65 0.020 2 32 4 4 LEU HB3 H 1.66 0.020 2 33 4 4 LEU HG H 1.5 0.020 1 34 4 4 LEU HD1 H 0.88 0.020 2 35 4 4 LEU HD2 H 0.88 0.020 2 36 4 4 LEU C C 178.26 0.20 1 37 4 4 LEU CA C 57.72 0.200 1 38 4 4 LEU CB C 42.34 0.200 1 39 4 4 LEU N N 118.57 0.20 1 40 5 5 GLU H H 7.87 0.02 1 41 5 5 GLU HA H 3.83 0.020 1 42 5 5 GLU HB2 H 2.05 0.020 2 43 5 5 GLU HB3 H 2.05 0.020 2 44 5 5 GLU C C 179.61 0.20 1 45 5 5 GLU CA C 59.44 0.200 1 46 5 5 GLU CB C 30.64 0.200 1 47 5 5 GLU CG C 37.06 0.200 1 48 5 5 GLU N N 116.93 0.20 1 49 6 6 THR H H 8.54 0.02 1 50 6 6 THR HA H 4.33 0.020 1 51 6 6 THR HB H 3.68 0.020 1 52 6 6 THR HG2 H 1.11 0.020 1 53 6 6 THR C C 176.13 0.20 1 54 6 6 THR CA C 66.6 0.200 1 55 6 6 THR CB C 67.89 0.200 1 56 6 6 THR CG2 C 20.73 0.200 1 57 6 6 THR N N 117.88 0.20 1 58 7 7 ALA H H 8.18 0.02 1 59 7 7 ALA HA H 4.16 0.020 1 60 7 7 ALA HB H 1.57 0.020 1 61 7 7 ALA C C 178.93 0.20 1 62 7 7 ALA CA C 55.33 0.200 1 63 7 7 ALA CB C 18.82 0.200 1 64 7 7 ALA N N 125.45 0.20 1 65 8 8 MET H H 8.02 0.02 1 66 8 8 MET HA H 4.14 0.020 1 67 8 8 MET HB2 H 2.1 0.020 2 68 8 8 MET HB3 H 2.12 0.020 2 69 8 8 MET HG2 H 2.79 0.020 2 70 8 8 MET HG3 H 2.83 0.020 2 71 8 8 MET C C 177.82 0.20 1 72 8 8 MET CA C 60.04 0.200 1 73 8 8 MET CB C 36.04 0.200 1 74 8 8 MET N N 115.29 0.20 1 75 9 9 GLY H H 8.02 0.02 1 76 9 9 GLY HA2 H 4.15 0.020 2 77 9 9 GLY HA3 H 3.76 0.020 2 78 9 9 GLY CA C 46.91 0.200 1 79 9 9 GLY N N 104.38 0.20 1 80 10 10 MET H H 8.14 0.02 1 81 10 10 MET HA H 4.07 0.020 1 82 10 10 MET HB2 H 2.33 0.020 2 83 10 10 MET HB3 H 2.04 0.020 2 84 10 10 MET HG2 H 2.39 0.020 2 85 10 10 MET HG3 H 2.39 0.020 2 86 10 10 MET CA C 59.04 0.200 1 87 10 10 MET CB C 32.04 0.200 1 88 10 10 MET CG C 34.64 0.200 1 89 10 10 MET N N 121.29 0.20 1 90 11 11 ILE H H 7.64 0.020 1 91 11 11 ILE HA H 4.31 0.020 1 92 11 11 ILE HB H 1.52 0.020 1 93 11 11 ILE HG12 H 0.73 0.020 2 94 11 11 ILE CA C 66.54 0.200 1 95 11 11 ILE CB C 42.04 0.200 1 96 11 11 ILE CG1 C 34.74 0.200 1 97 11 11 ILE CG2 C 23.14 0.200 1 98 11 11 ILE N N 118.77 0.200 1 99 12 12 ILE H H 7.56 0.02 1 100 12 12 ILE HA H 4.48 0.020 1 101 12 12 ILE C C 176.8 0.20 1 102 12 12 ILE CA C 65.89 0.200 1 103 12 12 ILE CB C 40.94 0.200 1 104 12 12 ILE N N 119.55 0.20 1 105 13 13 ASP H H 8.35 0.02 1 106 13 13 ASP HA H 4.24 0.020 1 107 13 13 ASP HB2 H 2.74 0.020 2 108 13 13 ASP HB3 H 2.62 0.020 2 109 13 13 ASP C C 178.35 0.20 1 110 13 13 ASP CA C 57.34 0.200 1 111 13 13 ASP CB C 40.23 0.200 1 112 13 13 ASP N N 121.47 0.20 1 113 14 14 VAL H H 8.43 0.02 1 114 14 14 VAL HA H 3.26 0.020 1 115 14 14 VAL HB H 2.34 0.020 1 116 14 14 VAL HG1 H 1.67 0.020 2 117 14 14 VAL C C 176.26 0.20 1 118 14 14 VAL CA C 66.8 0.200 1 119 14 14 VAL CB C 31.78 0.200 1 120 14 14 VAL CG1 C 26.04 0.200 1 121 14 14 VAL N N 119.79 0.20 1 122 15 15 PHE H H 7.94 0.02 1 123 15 15 PHE HA H 3.45 0.020 1 124 15 15 PHE HB2 H 3.44 0.020 2 125 15 15 PHE HB3 H 2.78 0.020 2 126 15 15 PHE C C 177.33 0.20 1 127 15 15 PHE CA C 62.74 0.200 1 128 15 15 PHE CB C 39.49 0.200 1 129 15 15 PHE N N 117.8 0.20 1 130 16 16 SER H H 8.47 0.02 1 131 16 16 SER HA H 4.29 0.020 1 132 16 16 SER HB2 H 3.86 0.020 2 133 16 16 SER HB3 H 3.79 0.020 2 134 16 16 SER C C 175.55 0.20 1 135 16 16 SER CA C 60.47 0.200 1 136 16 16 SER CB C 62.98 0.200 1 137 16 16 SER N N 112.78 0.20 1 138 17 17 ARG H H 7.9 0.02 1 139 17 17 ARG HA H 3.73 0.020 1 140 17 17 ARG HB2 H 1.63 0.020 2 141 17 17 ARG HB3 H 1.44 0.020 2 142 17 17 ARG HG2 H 1.76 0.020 2 143 17 17 ARG HG3 H 1.76 0.020 2 144 17 17 ARG C C 177.75 0.20 1 145 17 17 ARG CA C 58.51 0.200 1 146 17 17 ARG CB C 29.31 0.200 1 147 17 17 ARG CG C 27.09 0.200 1 148 17 17 ARG CD C 43.23 0.200 1 149 17 17 ARG N N 121.43 0.20 1 150 18 18 TYR H H 6.97 0.02 1 151 18 18 TYR HA H 4.34 0.020 1 152 18 18 TYR HB2 H 2.97 0.020 2 153 18 18 TYR HB3 H 2.11 0.020 2 154 18 18 TYR C C 175.76 0.20 1 155 18 18 TYR CA C 58.84 0.200 1 156 18 18 TYR CB C 39.64 0.200 1 157 18 18 TYR N N 113.88 0.20 1 158 19 19 SER H H 7.48 0.02 1 159 19 19 SER HA H 4.17 0.020 1 160 19 19 SER HB2 H 3.26 0.020 2 161 19 19 SER HB3 H 3.75 0.020 2 162 19 19 SER C C 176.8 0.20 1 163 19 19 SER CA C 60.29 0.200 1 164 19 19 SER CB C 62.49 0.200 1 165 19 19 SER N N 110.97 0.20 1 166 20 20 GLY H H 7.85 0.02 1 167 20 20 GLY HA2 H 4.08 0.020 2 168 20 20 GLY HA3 H 3.67 0.020 2 169 20 20 GLY C C 173.22 0.20 1 170 20 20 GLY CA C 45.65 0.200 1 171 20 20 GLY N N 112.4 0.20 1 172 21 21 SER H H 7.47 0.02 1 173 21 21 SER HA H 4.22 0.020 1 174 21 21 SER HB2 H 3.84 0.020 2 175 21 21 SER HB3 H 3.84 0.020 2 176 21 21 SER C C 173.67 0.20 1 177 21 21 SER CA C 60.59 0.200 1 178 21 21 SER CB C 63.61 0.200 1 179 21 21 SER N N 117.41 0.20 1 180 22 22 GLU H H 9.17 0.02 1 181 22 22 GLU HA H 4.17 0.02 1 182 22 22 GLU HB2 H 2.07 0.020 2 183 22 22 GLU HB3 H 2.47 0.020 2 184 22 22 GLU C C 178.25 0.20 1 185 22 22 GLU CA C 54.23 0.200 1 186 22 22 GLU CB C 32.51 0.200 1 187 22 22 GLU N N 119.69 0.20 1 188 23 23 GLY H H 7.87 0.02 1 189 23 23 GLY CA C 45.85 0.200 1 190 23 23 GLY N N 112.74 0.20 1 191 24 24 SER HA H 4.23 0.020 1 192 24 24 SER HB2 H 3.83 0.020 2 193 24 24 SER HB3 H 4.04 0.020 2 194 24 24 SER CA C 60.74 0.200 1 195 24 24 SER CB C 69.54 0.200 1 196 25 25 THR HA H 4.42 0.020 1 197 25 25 THR HB H 3.82 0.020 1 198 25 25 THR HG2 H 1.23 0.020 1 199 25 25 THR C C 174.54 0.20 1 200 25 25 THR CA C 63.54 0.200 1 201 25 25 THR CB C 68.04 0.200 1 202 25 25 THR CG2 C 21.67 0.200 1 203 26 26 GLN H H 8.53 0.02 1 204 26 26 GLN HA H 4.55 0.020 1 205 26 26 GLN HB2 H 1.85 0.020 2 206 26 26 GLN HB3 H 2.35 0.020 2 207 26 26 GLN HG2 H 2.22 0.020 2 208 26 26 GLN HG3 H 2.22 0.020 2 209 26 26 GLN C C 174.5 0.20 1 210 26 26 GLN CA C 55.03 0.200 1 211 26 26 GLN CB C 30.01 0.200 1 212 26 26 GLN CG C 33.73 0.200 1 213 26 26 GLN N N 117.04 0.20 1 214 27 27 THR H H 7.02 0.02 1 215 27 27 THR HA H 5.23 0.020 1 216 27 27 THR HB H 3.86 0.020 1 217 27 27 THR C C 172.82 0.20 1 218 27 27 THR CA C 58.29 0.200 1 219 27 27 THR CB C 73.45 0.200 1 220 27 27 THR CG2 C 20.91 0.200 1 221 27 27 THR N N 103.71 0.20 1 222 28 28 LEU H H 9.44 0.02 1 223 28 28 LEU HA H 5.22 0.020 1 224 28 28 LEU HB2 H 1.75 0.020 2 225 28 28 LEU HB3 H 1.23 0.020 2 226 28 28 LEU HG H 1.18 0.020 1 227 28 28 LEU HD1 H 0.38 0.020 2 228 28 28 LEU HD2 H 0.4 0.020 2 229 28 28 LEU C C 177.19 0.20 1 230 28 28 LEU CA C 52.64 0.200 1 231 28 28 LEU CB C 43.23 0.200 1 232 28 28 LEU CG C 31.64 0.200 1 233 28 28 LEU CD1 C 27.14 0.200 2 234 28 28 LEU CD2 C 27.14 0.200 2 235 28 28 LEU N N 124.29 0.20 1 236 29 29 THR H H 9.68 0.02 1 237 29 29 THR HA H 4.31 0.020 1 238 29 29 THR HB H 4.56 0.020 1 239 29 29 THR HG2 H 1.11 0.020 1 240 29 29 THR C C 174.47 0.20 1 241 29 29 THR CA C 60.29 0.200 1 242 29 29 THR CB C 71.65 0.200 1 243 29 29 THR CG2 C 22.39 0.200 1 244 29 29 THR N N 114.33 0.20 1 245 30 30 LYS H H 8.95 0.02 1 246 30 30 LYS HA H 3.56 0.020 1 247 30 30 LYS HB2 H 1.65 0.020 2 248 30 30 LYS HB3 H 1.73 0.020 2 249 30 30 LYS HG2 H 1.56 0.020 2 250 30 30 LYS HG3 H 1.18 0.020 2 251 30 30 LYS HD2 H 1.71 0.020 2 252 30 30 LYS HD3 H 1.67 0.020 2 253 30 30 LYS C C 177.07 0.20 1 254 30 30 LYS CA C 60.64 0.200 1 255 30 30 LYS CB C 31.82 0.200 1 256 30 30 LYS CG C 24.56 0.200 1 257 30 30 LYS CD C 28.91 0.200 1 258 30 30 LYS N N 119.19 0.20 1 259 31 31 GLY H H 8.38 0.02 1 260 31 31 GLY HA2 H 3.77 0.020 2 261 31 31 GLY HA3 H 3.62 0.020 2 262 31 31 GLY CA C 46.54 0.200 1 263 31 31 GLY N N 105.13 0.20 1 264 32 32 GLU H H 7.48 0.02 1 265 32 32 GLU HA H 4.01 0.020 1 266 32 32 GLU HB2 H 1.99 0.020 2 267 32 32 GLU HB3 H 2.03 0.020 2 268 32 32 GLU HG2 H 2.05 0.020 2 269 32 32 GLU HG3 H 2.28 0.020 2 270 32 32 GLU C C 177.84 0.02 1 271 32 32 GLU CA C 58.34 0.200 1 272 32 32 GLU CB C 30.57 0.200 1 273 32 32 GLU CG C 37.15 0.200 1 274 32 32 GLU N N 121.96 0.20 1 275 33 33 LEU H H 8.66 0.02 1 276 33 33 LEU HA H 4.2 0.020 1 277 33 33 LEU HB2 H 1.98 0.020 2 278 33 33 LEU HB3 H 1.65 0.020 2 279 33 33 LEU HD2 H 0.88 0.020 2 280 33 33 LEU C C 177.15 0.20 1 281 33 33 LEU CA C 57.13 0.200 1 282 33 33 LEU CB C 41.37 0.200 1 283 33 33 LEU CD1 C 25.91 0.200 2 284 33 33 LEU CD2 C 27.14 0.200 2 285 33 33 LEU N N 119.66 0.20 1 286 34 34 LYS H H 8.01 0.02 1 287 34 34 LYS HA H 3.52 0.020 1 288 34 34 LYS HB2 H 1.92 0.020 2 289 34 34 LYS HB3 H 1.92 0.020 2 290 34 34 LYS HG2 H 1.51 0.020 2 291 34 34 LYS HG3 H 1.75 0.020 2 292 34 34 LYS HD2 H 1.73 0.020 2 293 34 34 LYS HD3 H 1.75 0.020 2 294 34 34 LYS C C 177.06 0.20 1 295 34 34 LYS CA C 60.25 0.200 1 296 34 34 LYS CB C 32.61 0.200 1 297 34 34 LYS CG C 29.55 0.200 1 298 34 34 LYS N N 118.08 0.20 1 299 35 35 VAL H H 6.95 0.200 1 300 35 35 VAL HA H 3.59 0.020 1 301 35 35 VAL HB H 2.02 0.020 1 302 35 35 VAL HG1 H 1.01 0.020 2 303 35 35 VAL HG2 H 0.98 0.020 2 304 35 35 VAL C C 177.04 0.20 1 305 35 35 VAL CA C 65.97 0.200 1 306 35 35 VAL CB C 31.41 0.200 1 307 35 35 VAL CG1 C 25.64 0.200 2 308 35 35 VAL CG2 C 21.63 0.200 2 309 35 35 VAL N N 117.19 0.200 1 310 36 36 LEU H H 7.65 0.02 1 311 36 36 LEU HA H 3.89 0.020 1 312 36 36 LEU HB2 H 2.26 0.020 2 313 36 36 LEU HB3 H 2.26 0.020 2 314 36 36 LEU HG H 1.35 0.020 1 315 36 36 LEU HD1 H 0.99 0.020 2 316 36 36 LEU HD2 H 0.99 0.020 2 317 36 36 LEU C C 178.68 0.20 1 318 36 36 LEU CA C 59.29 0.200 1 319 36 36 LEU CB C 41.54 0.200 1 320 36 36 LEU CD1 C 23.92 0.200 2 321 36 36 LEU CD2 C 28.14 0.200 2 322 36 36 LEU N N 120.47 0.20 1 323 37 37 MET H H 8.33 0.02 1 324 37 37 MET HA H 3.97 0.020 1 325 37 37 MET HB2 H 1.99 0.020 2 326 37 37 MET HB3 H 1.98 0.020 2 327 37 37 MET HG3 H 2.56 0.020 2 328 37 37 MET C C 177.61 0.20 1 329 37 37 MET CA C 56.74 0.200 1 330 37 37 MET CB C 31.83 0.200 1 331 37 37 MET N N 116.62 0.20 1 332 38 38 GLU H H 7.92 0.02 1 333 38 38 GLU HA H 3.82 0.020 1 334 38 38 GLU HB2 H 2.05 0.020 2 335 38 38 GLU HB3 H 1.83 0.020 2 336 38 38 GLU HG2 H 2.4 0.020 2 337 38 38 GLU HG3 H 2.38 0.020 2 338 38 38 GLU C C 178.39 0.20 1 339 38 38 GLU CA C 58.74 0.200 1 340 38 38 GLU CB C 29.54 0.200 1 341 38 38 GLU CG C 36.46 0.200 1 342 38 38 GLU N N 116.59 0.20 1 343 39 39 LYS H H 8.04 0.02 1 344 39 39 LYS HA H 4.18 0.020 1 345 39 39 LYS HB2 H 1.97 0.020 2 346 39 39 LYS HB3 H 1.82 0.020 2 347 39 39 LYS HG2 H 1.62 0.020 2 348 39 39 LYS HG3 H 1.5 0.020 2 349 39 39 LYS HD2 H 1.62 0.020 2 350 39 39 LYS HD3 H 1.62 0.020 2 351 39 39 LYS HE2 H 2.94 0.020 2 352 39 39 LYS C C 178.36 0.20 1 353 39 39 LYS CA C 56.84 0.200 1 354 39 39 LYS CB C 33.14 0.200 1 355 39 39 LYS CG C 28.24 0.200 1 356 39 39 LYS CD C 33.34 0.200 1 357 39 39 LYS N N 114.34 0.20 1 358 40 40 GLU H H 8.75 0.02 1 359 40 40 GLU HA H 4.53 0.020 1 360 40 40 GLU HB2 H 2.32 0.020 2 361 40 40 GLU HB3 H 1.74 0.020 2 362 40 40 GLU HG2 H 2.27 0.020 2 363 40 40 GLU HG3 H 2.07 0.020 2 364 40 40 GLU C C 176.88 0.20 1 365 40 40 GLU CA C 56.44 0.200 1 366 40 40 GLU CB C 30.64 0.200 1 367 40 40 GLU CG C 35.67 0.200 1 368 40 40 GLU N N 114.43 0.20 1 369 41 41 LEU H H 7.72 0.02 1 370 41 41 LEU HB2 H 1.52 0.020 2 371 41 41 LEU HB3 H 1.52 0.020 2 372 41 41 LEU HG H 1.5 0.020 1 373 41 41 LEU HD2 H 0.78 0.020 2 374 41 41 LEU C C 173.72 0.02 1 375 41 41 LEU CA C 52.08 0.02 1 376 41 41 LEU CB C 45.21 0.02 1 377 41 41 LEU N N 119.73 0.20 1 378 42 42 PRO HA H 4.16 0.020 1 379 42 42 PRO HB2 H 1.86 0.020 2 380 42 42 PRO HB3 H 1.88 0.020 2 381 42 42 PRO HG2 H 1.79 0.020 2 382 42 42 PRO HG3 H 1.74 0.020 2 383 42 42 PRO HD2 H 3.59 0.020 2 384 42 42 PRO HD3 H 3.62 0.020 2 385 42 42 PRO C C 178.36 0.20 1 386 42 42 PRO CA C 64.14 0.200 1 387 42 42 PRO CB C 31.08 0.200 1 388 42 42 PRO CG C 27.35 0.200 1 389 42 42 PRO CD C 55.14 0.200 1 390 43 43 GLY H H 8.66 0.02 1 391 43 43 GLY HA2 H 3.89 0.02 2 392 43 43 GLY HA3 H 3.71 0.02 2 393 43 43 GLY CA C 45.21 0.200 1 394 43 43 GLY N N 109.73 0.20 1 395 44 44 PHE H H 8.03 0.02 1 396 44 44 PHE HA H 4.46 0.020 1 397 44 44 PHE HB2 H 3.12 0.020 2 398 44 44 PHE HB3 H 2.94 0.020 2 399 44 44 PHE C C 176.85 0.20 1 400 44 44 PHE CA C 60.84 0.200 1 401 44 44 PHE CB C 43.84 0.200 1 402 44 44 PHE N N 122.12 0.20 1 403 45 45 LEU H H 7.83 0.02 1 404 45 45 LEU HA H 4.15 0.020 1 405 45 45 LEU HB2 H 1.58 0.020 2 406 45 45 LEU HB3 H 1.35 0.020 2 407 45 45 LEU HG H 0.81 0.020 1 408 45 45 LEU HD1 H 0.79 0.020 2 409 45 45 LEU HD2 H 0.79 0.020 2 410 45 45 LEU C C 176.76 0.20 1 411 45 45 LEU CA C 54.34 0.200 1 412 45 45 LEU CB C 41.74 0.200 1 413 45 45 LEU CD1 C 26.74 0.200 2 414 45 45 LEU CD2 C 25.54 0.200 2 415 45 45 LEU N N 115.55 0.20 1 416 46 46 GLN H H 8.15 0.02 1 417 46 46 GLN HA H 4.19 0.020 1 418 46 46 GLN HB2 H 1.83 0.020 2 419 46 46 GLN HB3 H 1.98 0.020 2 420 46 46 GLN HG2 H 2.18 0.020 2 421 46 46 GLN HG3 H 2.24 0.020 2 422 46 46 GLN C C 175.77 0.20 1 423 46 46 GLN CA C 55.34 0.200 1 424 46 46 GLN CB C 27.99 0.200 1 425 46 46 GLN CG C 33.33 0.200 1 426 46 46 GLN N N 121.11 0.20 1 427 47 47 SER H H 7.99 0.02 1 428 47 47 SER HA H 4.25 0.02 1 429 47 47 SER HB2 H 3.73 0.02 2 430 47 47 SER HB3 H 3.73 0.020 2 431 47 47 SER C C 174.55 0.20 1 432 47 47 SER CA C 58.84 0.200 1 433 47 47 SER CB C 63.24 0.200 1 434 47 47 SER N N 116.06 0.20 1 435 48 48 GLY H H 8.3 0.02 1 436 48 48 GLY HA2 H 3.8 0.02 2 437 48 48 GLY HA3 H 3.8 0.02 2 438 48 48 GLY C C 173.83 0.20 1 439 48 48 GLY CA C 45.54 0.200 1 440 48 48 GLY N N 110.23 0.20 1 441 49 49 LYS H H 7.87 0.02 1 442 49 49 LYS HA H 4.15 0.02 1 443 49 49 LYS HB2 H 1.67 0.02 2 444 49 49 LYS HB3 H 1.67 0.02 2 445 49 49 LYS HG2 H 1.25 0.02 2 446 49 49 LYS HG3 H 1.5 0.02 2 447 49 49 LYS HD2 H 1.69 0.02 2 448 49 49 LYS HD3 H 1.59 0.02 2 449 49 49 LYS HE2 H 2.82 0.02 2 450 49 49 LYS HE3 H 2.82 0.02 2 451 49 49 LYS C C 176.73 0.20 1 452 49 49 LYS CA C 56.56 0.200 1 453 49 49 LYS CB C 32.48 0.200 1 454 49 49 LYS CG C 28.74 0.200 1 455 49 49 LYS CD C 33.84 0.200 1 456 49 49 LYS CE C 46.94 0.200 1 457 49 49 LYS N N 119.54 0.20 1 458 50 50 ASP H H 7.98 0.02 1 459 50 50 ASP HA H 4.51 0.02 1 460 50 50 ASP HB2 H 2.44 0.02 2 461 50 50 ASP HB3 H 2.61 0.02 2 462 50 50 ASP C C 175.59 0.20 1 463 50 50 ASP CA C 53.64 0.200 1 464 50 50 ASP CB C 41.24 0.200 1 465 50 50 ASP N N 118.81 0.20 1 466 51 51 LYS H H 8.28 0.02 1 467 51 51 LYS HA H 4.07 0.020 1 468 51 51 LYS HB2 H 1.69 0.020 2 469 51 51 LYS HB3 H 1.69 0.020 2 470 51 51 LYS HG2 H 1.3 0.020 2 471 51 51 LYS HG3 H 1.3 0.020 2 472 51 51 LYS HD2 H 1.67 0.020 2 473 51 51 LYS HD3 H 1.71 0.020 2 474 51 51 LYS HE2 H 2.59 0.020 2 475 51 51 LYS HE3 H 2.85 0.020 2 476 51 51 LYS C C 176.32 0.20 1 477 51 51 LYS CA C 56.56 0.200 1 478 51 51 LYS CB C 41.54 0.200 1 479 51 51 LYS CG C 28.84 0.200 1 480 51 51 LYS CD C 32.04 0.200 1 481 51 51 LYS N N 122.32 0.20 1 482 52 52 ASP H H 8.25 0.02 1 483 52 52 ASP HA H 4.66 0.02 1 484 52 52 ASP HB2 H 2.73 0.02 2 485 52 52 ASP HB3 H 2.47 0.02 2 486 52 52 ASP C C 176.2 0.20 1 487 52 52 ASP CA C 53.94 0.200 1 488 52 52 ASP CB C 40.54 0.200 1 489 52 52 ASP N N 119.36 0.20 1 490 53 53 ALA H H 7.77 0.02 1 491 53 53 ALA HA H 3.89 0.02 1 492 53 53 ALA HB H 1.38 0.02 1 493 53 53 ALA C C 179.82 0.20 1 494 53 53 ALA CA C 55.24 0.200 1 495 53 53 ALA CB C 19.14 0.200 1 496 53 53 ALA N N 123.44 0.20 1 497 54 54 VAL H H 8.46 0.02 1 498 54 54 VAL HA H 3.55 0.020 1 499 54 54 VAL HB H 1.97 0.020 1 500 54 54 VAL HG2 H 0.81 0.020 2 501 54 54 VAL C C 175.59 0.20 1 502 54 54 VAL CA C 65.44 0.200 1 503 54 54 VAL CB C 30.73 0.200 1 504 54 54 VAL CG1 C 22.84 0.200 2 505 54 54 VAL CG2 C 22.84 0.200 2 506 54 54 VAL N N 117.85 0.20 1 507 55 55 ASP H H 7.68 0.02 1 508 55 55 ASP HA H 4.03 0.02 1 509 55 55 ASP HB2 H 2.57 0.02 2 510 55 55 ASP HB3 H 2.46 0.02 2 511 55 55 ASP C C 178.11 0.20 1 512 55 55 ASP CA C 57.44 0.200 1 513 55 55 ASP CB C 40.44 0.200 1 514 55 55 ASP N N 121.27 0.20 1 515 56 56 LYS H H 7.57 0.02 1 516 56 56 LYS HA H 3.77 0.020 1 517 56 56 LYS HB2 H 1.71 0.020 2 518 56 56 LYS HB3 H 1.71 0.020 2 519 56 56 LYS HG2 H 1.29 0.020 2 520 56 56 LYS HG3 H 1.48 0.020 2 521 56 56 LYS HD2 H 1.48 0.020 2 522 56 56 LYS HD3 H 1.69 0.020 2 523 56 56 LYS HE2 H 2.99 0.020 2 524 56 56 LYS HE3 H 3.02 0.020 2 525 56 56 LYS C C 177.36 0.20 1 526 56 56 LYS CA C 58.94 0.200 1 527 56 56 LYS CB C 42.14 0.200 1 528 56 56 LYS CG C 28.84 0.200 1 529 56 56 LYS CD C 32.04 0.200 1 530 56 56 LYS N N 118.66 0.20 1 531 57 57 LEU H H 7.47 0.02 1 532 57 57 LEU HA H 4 0.020 1 533 57 57 LEU HB2 H 1.67 0.020 2 534 57 57 LEU HB3 H 1.44 0.020 2 535 57 57 LEU HG H 1.5 0.020 1 536 57 57 LEU HD2 H 0.64 0.020 2 537 57 57 LEU C C 177.58 0.20 1 538 57 57 LEU CA C 57.34 0.200 1 539 57 57 LEU CB C 41.54 0.200 1 540 57 57 LEU CD1 C 25.84 0.200 2 541 57 57 LEU CD2 C 25.84 0.200 2 542 57 57 LEU N N 119.98 0.20 1 543 58 58 LEU H H 8.28 0.02 1 544 58 58 LEU HA H 3.42 0.020 1 545 58 58 LEU HB2 H 1.25 0.020 2 546 58 58 LEU HB3 H 1.75 0.020 2 547 58 58 LEU HD1 H 0.58 0.020 2 548 58 58 LEU HD2 H 0.58 0.020 2 549 58 58 LEU C C 177.31 0.20 1 550 58 58 LEU CA C 58.74 0.200 1 551 58 58 LEU CB C 40.94 0.200 1 552 58 58 LEU CD2 C 25.24 0.200 2 553 58 58 LEU N N 117.89 0.20 1 554 59 59 LYS H H 7.36 0.02 1 555 59 59 LYS HA H 3.81 0.020 1 556 59 59 LYS HB2 H 1.77 0.020 2 557 59 59 LYS HB3 H 1.77 0.020 2 558 59 59 LYS HG2 H 1.34 0.020 2 559 59 59 LYS HG3 H 1.52 0.020 2 560 59 59 LYS HD2 H 1.34 0.020 2 561 59 59 LYS HD3 H 1.52 0.020 2 562 59 59 LYS HE2 H 3.07 0.020 2 563 59 59 LYS HE3 H 2.95 0.020 2 564 59 59 LYS C C 178.28 0.20 1 565 59 59 LYS CA C 58.94 0.200 1 566 59 59 LYS CG C 28.84 0.200 1 567 59 59 LYS CD C 31.84 0.200 1 568 59 59 LYS N N 116.06 0.20 1 569 60 60 ASP H H 7.77 0.02 1 570 60 60 ASP HA H 4.24 0.020 1 571 60 60 ASP HB2 H 2.69 0.020 2 572 60 60 ASP HB3 H 2.46 0.020 2 573 60 60 ASP C C 177.58 0.20 1 574 60 60 ASP CA C 56.35 0.200 1 575 60 60 ASP CB C 40.14 0.200 1 576 60 60 ASP N N 118.24 0.20 1 577 61 61 LEU H H 7.82 0.02 1 578 61 61 LEU HA H 4.12 0.020 1 579 61 61 LEU HB2 H 1.17 0.020 2 580 61 61 LEU HB3 H 1.46 0.020 2 581 61 61 LEU C C 178.35 0.20 1 582 61 61 LEU CA C 55.54 0.200 1 583 61 61 LEU CB C 43.44 0.200 1 584 61 61 LEU CG C 33.44 0.200 1 585 61 61 LEU N N 117.63 0.20 1 586 62 62 ASP H H 7.98 0.02 1 587 62 62 ASP HA H 4.46 0.020 1 588 62 62 ASP HB2 H 2.74 0.020 2 589 62 62 ASP HB3 H 2.2 0.020 2 590 62 62 ASP C C 175.41 0.20 1 591 62 62 ASP CA C 53.34 0.200 1 592 62 62 ASP CB C 39.24 0.200 1 593 62 62 ASP N N 117.3 0.20 1 594 63 63 ALA H H 7.98 0.02 1 595 63 63 ALA HA H 4.04 0.020 1 596 63 63 ALA HB H 1.41 0.020 1 597 63 63 ALA C C 178.19 0.20 1 598 63 63 ALA CA C 54.14 0.200 1 599 63 63 ALA CB C 19.14 0.200 1 600 63 63 ALA N N 131.29 0.20 1 601 64 64 ASN H H 7.89 0.02 1 602 64 64 ASN HA H 4.69 0.020 1 603 64 64 ASN HB2 H 2.73 0.020 2 604 64 64 ASN HB3 H 3.14 0.020 2 605 64 64 ASN C C 176.07 0.20 1 606 64 64 ASN CA C 51.44 0.200 1 607 64 64 ASN CB C 36.94 0.200 1 608 64 64 ASN N N 111.43 0.20 1 609 65 65 GLY H H 7.44 0.02 1 610 65 65 GLY HA2 H 3.74 0.020 2 611 65 65 GLY HA3 H 3.75 0.020 2 612 65 65 GLY C C 174.38 0.20 1 613 65 65 GLY CA C 47.54 0.200 1 614 65 65 GLY N N 109.04 0.20 1 615 66 66 ASP H H 8.14 0.02 1 616 66 66 ASP HA H 4.48 0.020 1 617 66 66 ASP HB2 H 2.95 0.020 2 618 66 66 ASP HB3 H 2.25 0.020 2 619 66 66 ASP C C 176.02 0.20 1 620 66 66 ASP CA C 53.14 0.200 1 621 66 66 ASP CB C 39.94 0.200 1 622 66 66 ASP N N 120.13 0.20 1 623 67 67 ALA H H 10.17 0.02 1 624 67 67 ALA HA H 3.51 0.020 1 625 67 67 ALA HB H 1.38 0.020 1 626 67 67 ALA C C 174.21 0.20 1 627 67 67 ALA CA C 53.14 0.200 1 628 67 67 ALA CB C 16.06 0.200 1 629 67 67 ALA N N 122.17 0.20 1 630 68 68 GLN H H 7.7 0.02 1 631 68 68 GLN HA H 4.86 0.020 1 632 68 68 GLN HB2 H 1.73 0.020 2 633 68 68 GLN HB3 H 1.59 0.020 2 634 68 68 GLN HG2 H 1.96 0.020 2 635 68 68 GLN HG3 H 1.96 0.020 2 636 68 68 GLN C C 174.47 0.20 1 637 68 68 GLN CB C 32.64 0.200 1 638 68 68 GLN N N 112.97 0.20 1 639 69 69 VAL H H 9.75 0.02 1 640 69 69 VAL HA H 5.04 0.020 1 641 69 69 VAL HB H 2.08 0.020 1 642 69 69 VAL HG1 H 1.06 0.020 2 643 69 69 VAL HG2 H 0.67 0.020 2 644 69 69 VAL C C 175.52 0.20 1 645 69 69 VAL CA C 60.74 0.200 1 646 69 69 VAL CB C 33.04 0.200 1 647 69 69 VAL CG2 C 22.04 0.200 2 648 69 69 VAL N N 125.63 0.20 1 649 70 70 ASP H H 8.96 0.02 1 650 70 70 ASP HA H 5.02 0.020 1 651 70 70 ASP HB2 H 3.39 0.020 2 652 70 70 ASP HB3 H 2.5 0.020 2 653 70 70 ASP C C 174.82 0.20 1 654 70 70 ASP CA C 52.07 0.200 1 655 70 70 ASP CB C 41.24 0.200 1 656 70 70 ASP N N 128.67 0.20 1 657 71 71 PHE H H 9.21 0.02 1 658 71 71 PHE HA H 3.04 0.020 1 659 71 71 PHE HB2 H 2.02 0.020 2 660 71 71 PHE HB3 H 2.39 0.020 2 661 71 71 PHE C C 174.85 0.20 1 662 71 71 PHE CA C 63.04 0.200 1 663 71 71 PHE CB C 38.54 0.200 1 664 71 71 PHE N N 119.34 0.20 1 665 72 72 SER H H 8.07 0.02 1 666 72 72 SER HA H 4.16 0.020 1 667 72 72 SER HB2 H 3.89 0.020 2 668 72 72 SER HB3 H 3.74 0.020 2 669 72 72 SER C C 174.45 0.20 1 670 72 72 SER CA C 61.57 0.200 1 671 72 72 SER CB C 62.34 0.200 1 672 72 72 SER N N 114.78 0.20 1 673 73 73 GLU H H 8.07 0.02 1 674 73 73 GLU HA H 3.96 0.020 1 675 73 73 GLU HB2 H 2.36 0.020 2 676 73 73 GLU HB3 H 2.36 0.020 2 677 73 73 GLU C C 178.6 0.20 1 678 73 73 GLU CA C 57.69 0.20 1 679 73 73 GLU CB C 36.74 0.20 1 680 73 73 GLU N N 122.34 0.20 1 681 74 74 PHE H H 8.51 0.20 1 682 74 74 PHE HA H 4.02 0.020 1 683 74 74 PHE HB3 H 2.28 0.020 2 684 74 74 PHE C C 176.75 0.20 1 685 74 74 PHE CA C 60.37 0.200 1 686 74 74 PHE CB C 39.94 0.200 1 687 74 74 PHE N N 120.26 0.20 1 688 75 75 ILE H H 8.67 0.02 1 689 75 75 ILE HA H 3.39 0.020 1 690 75 75 ILE HB H 1.04 0.020 1 691 75 75 ILE HG12 H 1.11 0.020 2 692 75 75 ILE HG13 H 0.94 0.020 2 693 75 75 ILE HG2 H 1.01 0.020 1 694 75 75 ILE HD1 H 0.73 0.020 1 695 75 75 ILE C C 175.85 0.20 1 696 75 75 ILE CA C 60.6 0.200 1 697 75 75 ILE CG1 C 28.24 0.200 1 698 75 75 ILE CG2 C 23.24 0.200 1 699 75 75 ILE CD1 C 18.84 0.200 1 700 75 75 ILE N N 119.21 0.20 1 701 76 76 VAL H H 6.71 0.02 1 702 76 76 VAL HA H 3.46 0.020 1 703 76 76 VAL HB H 1.95 0.020 1 704 76 76 VAL HG1 H 0.92 0.020 2 705 76 76 VAL HG2 H 0.9 0.020 2 706 76 76 VAL C C 177.68 0.20 1 707 76 76 VAL CA C 65.83 0.200 1 708 76 76 VAL CB C 30.97 0.200 1 709 76 76 VAL N N 120.64 0.20 1 710 77 77 PHE H H 6.74 0.02 1 711 77 77 PHE HA H 3.45 0.020 1 712 77 77 PHE HB2 H 1.94 0.020 2 713 77 77 PHE C C 175.58 0.20 1 714 77 77 PHE CA C 59.02 0.200 1 715 77 77 PHE CB C 38.02 0.200 1 716 77 77 PHE N N 122.46 0.200 1 717 78 78 VAL HA H 2.76 0.020 1 718 78 78 VAL HB H 2.72 0.020 1 719 78 78 VAL HG1 H 0.45 0.020 2 720 78 78 VAL HG2 H 0.43 0.020 2 721 78 78 VAL C C 178.75 0.20 1 722 78 78 VAL CA C 65.84 0.02 1 723 78 78 VAL CB C 37.04 0.200 1 724 78 78 VAL CG1 C 27.84 0.200 2 725 78 78 VAL CG2 C 23.14 0.200 2 726 79 79 ALA H H 8.16 0.02 1 727 79 79 ALA HA H 3.66 0.020 1 728 79 79 ALA HB H 1.21 0.020 1 729 79 79 ALA C C 177.98 0.20 1 730 79 79 ALA CA C 55.15 0.200 1 731 79 79 ALA CB C 17.97 0.200 1 732 79 79 ALA N N 123.68 0.20 1 733 80 80 ALA H H 7.53 0.02 1 734 80 80 ALA HA H 4.17 0.020 1 735 80 80 ALA HB H 1.12 0.020 1 736 80 80 ALA CA C 55.15 0.200 1 737 80 80 ALA CB C 17.97 0.200 1 738 80 80 ALA N N 121.78 0.20 1 739 81 81 ILE HA H 4.18 0.020 1 740 81 81 ILE HB H 1.92 0.020 1 741 81 81 ILE HG12 H 0.79 0.020 2 742 81 81 ILE HG13 H 0.79 0.020 2 743 81 81 ILE HG2 H 0.77 0.020 1 744 81 81 ILE HD1 H 0.81 0.020 1 745 81 81 ILE CB C 42.54 0.200 1 746 81 81 ILE CG1 C 24.54 0.200 1 747 81 81 ILE CG2 C 22.54 0.200 1 748 81 81 ILE CD1 C 18.94 0.200 1 749 82 82 THR HA H 4.43 0.020 1 750 82 82 THR HB H 3.79 0.020 1 751 82 82 THR HG2 H 1.36 0.020 1 752 82 82 THR C C 176.01 0.20 1 753 82 82 THR CA C 61.58 0.200 1 754 82 82 THR CB C 69.24 0.200 1 755 83 83 SER H H 8.16 0.02 1 756 83 83 SER HA H 4.17 0.020 1 757 83 83 SER HB2 H 3.85 0.020 2 758 83 83 SER HB3 H 3.71 0.020 2 759 83 83 SER C C 175.82 0.20 1 760 83 83 SER CA C 61.44 0.200 1 761 83 83 SER CB C 69.24 0.200 1 762 83 83 SER N N 115.89 0.20 1 763 84 84 ALA H H 7.7 0.02 1 764 84 84 ALA HA H 3.99 0.020 1 765 84 84 ALA HB H 1.35 0.020 1 766 84 84 ALA C C 179.23 0.20 1 767 84 84 ALA CA C 54.45 0.200 1 768 84 84 ALA CB C 24.54 0.200 1 769 84 84 ALA N N 123.01 0.20 1 770 85 85 CYS HA H 4.09 0.020 1 771 85 85 CYS HB2 H 1.61 0.020 2 772 85 85 CYS HB3 H 1.67 0.020 2 773 85 85 CYS C C 175.43 0.20 1 774 85 85 CYS CA C 59.24 0.200 1 775 85 85 CYS CB C 32.54 0.200 1 776 86 86 HIS H H 7.95 0.02 1 777 86 86 HIS HA H 4.52 0.020 1 778 86 86 HIS HB2 H 3.14 0.020 2 779 86 86 HIS HB3 H 3.12 0.020 2 780 86 86 HIS C C 176.73 0.20 1 781 86 86 HIS CA C 59.84 0.200 1 782 86 86 HIS CB C 38.84 0.200 1 783 86 86 HIS N N 120.27 0.20 1 784 87 87 LYS HB2 H 1.84 0.020 2 785 87 87 LYS HB3 H 1.82 0.020 2 786 87 87 LYS HG2 H 1.41 0.020 2 787 87 87 LYS HG3 H 1.63 0.020 2 788 87 87 LYS HD2 H 1.65 0.020 2 789 87 87 LYS HD3 H 1.73 0.020 2 790 87 87 LYS HE2 H 2.97 0.020 2 791 87 87 LYS HE3 H 3.01 0.020 2 792 87 87 LYS CB C 37.14 0.200 1 793 87 87 LYS CG C 30.64 0.200 1 794 88 88 TYR HA H 4.13 0.020 1 795 88 88 TYR HB2 H 2.97 0.020 2 796 88 88 TYR HB3 H 2.84 0.020 2 797 88 88 TYR C C 176.11 0.20 1 798 88 88 TYR CA C 59.35 0.20 1 799 88 88 TYR CB C 43.24 0.200 1 800 89 89 PHE H H 7.69 0.02 1 801 89 89 PHE HA H 3.75 0.020 1 802 89 89 PHE HB2 H 2.93 0.020 2 803 89 89 PHE HB3 H 3.41 0.020 2 804 89 89 PHE C C 176.28 0.20 1 805 89 89 PHE CA C 59.34 0.200 1 806 89 89 PHE N N 118.46 0.20 1 807 90 90 GLU H H 7.81 0.02 1 808 90 90 GLU HA H 3.78 0.020 1 809 90 90 GLU C C 176.66 0.20 1 810 90 90 GLU CA C 57.44 0.200 1 811 90 90 GLU CB C 29.79 0.200 1 812 90 90 GLU N N 120.63 0.20 1 813 91 91 LYS H H 7.78 0.02 1 814 91 91 LYS HA H 4.03 0.020 1 815 91 91 LYS HB2 H 1.66 0.020 2 816 91 91 LYS HB3 H 1.66 0.020 2 817 91 91 LYS HG2 H 1.23 0.020 2 818 91 91 LYS HG3 H 1.59 0.020 2 819 91 91 LYS HD2 H 1.59 0.020 2 820 91 91 LYS HD3 H 1.59 0.020 2 821 91 91 LYS HE2 H 2.96 0.020 2 822 91 91 LYS HE3 H 2.93 0.020 2 823 91 91 LYS C C 176.26 0.20 1 824 91 91 LYS CA C 56.44 0.200 1 825 91 91 LYS CB C 32.44 0.200 1 826 91 91 LYS CG C 28.84 0.200 1 827 91 91 LYS CD C 32.14 0.200 1 828 91 91 LYS CE C 43.21 0.200 1 829 91 91 LYS N N 119.97 0.20 1 830 92 92 ALA H H 7.91 0.02 1 831 92 92 ALA HA H 4.11 0.020 1 832 92 92 ALA HB H 1.16 0.020 1 833 92 92 ALA C C 177.58 0.20 1 834 92 92 ALA CA C 52.54 0.200 1 835 92 92 ALA CB C 18.94 0.200 1 836 92 92 ALA N N 122.98 0.20 1 837 93 93 GLY H H 7.96 0.02 1 838 93 93 GLY HA2 H 3.75 0.020 2 839 93 93 GLY HA3 H 3.75 0.020 2 840 93 93 GLY C C 173.62 0.20 1 841 93 93 GLY CA C 45.09 0.20 1 842 93 93 GLY N N 106.85 0.20 1 843 94 94 LEU H H 7.77 0.02 1 844 94 94 LEU HA H 4.19 0.020 1 845 94 94 LEU HB2 H 1.46 0.020 2 846 94 94 LEU HB3 H 1.43 0.020 2 847 94 94 LEU HG H 1.6 0.020 1 848 94 94 LEU HD1 H 0.69 0.020 2 849 94 94 LEU HD2 H 0.75 0.020 2 850 94 94 LEU C C 175.92 0.20 1 851 94 94 LEU CA C 55.04 0.200 1 852 94 94 LEU CB C 41.55 0.200 1 853 94 94 LEU CD1 C 24.77 0.200 2 854 94 94 LEU CD2 C 26.37 0.200 2 855 94 94 LEU N N 121.14 0.20 1 856 95 95 LYS H H 7.64 0.02 1 857 95 95 LYS HA H 4.19 0.020 1 858 95 95 LYS HB2 H 2 0.020 2 859 95 95 LYS HB3 H 2.12 0.020 2 860 95 95 LYS HD2 H 1.82 0.020 2 861 95 95 LYS C C 180.74 0.20 1 862 95 95 LYS CA C 57.22 0.20 1 863 95 95 LYS CB C 33.14 0.200 1 864 95 95 LYS N N 126.2 0.20 1 stop_ save_