data_4105 #Corrected using PDB structure: 2H61H # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 69 C HA 5.70 4.80 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 43 H H 9.88 7.76 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.04 -0.33 0.03 N/A -0.86 -0.01 # #bmr4105.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4105.str file): #HA CA CB CO N HN #N/A -0.15 -0.15 N/A -0.86 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.15 +/-0.18 N/A +/-0.31 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.894 0.972 0.994 N/A 0.814 0.685 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.132 0.678 0.812 N/A 1.381 0.307 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Resonance Assignments for Reduced Calcium-Bound S100B from Rat ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Drohat Alexander C. . 2 Baldisseri Donna M. . 3 Rustandi Richard R. . 4 Weber David J. . stop_ _BMRB_accession_number 4105 _BMRB_flat_file_name bmr4105.str _Entry_type new _Submission_date 1998-02-03 _Accession_date 1998-02-03 _Entry_origination author _NMR_STAR_version 2.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 533 '13C chemical shifts' 314 '15N chemical shifts' 88 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Drohat, A. C., Baldisseri, D. M., Rustandi, R. R., and Weber, D. J., "Solution Structure of Calcium-Bound S100B(Beta Beta) as Determined by Nuclear Magnetic Resonance Spectroscopy," Biochemistry 37, 1951-1960 (1998). ; _Citation_title ; Solution Structure of Calcium-Bound S100B(Beta Beta) as Determined by Nuclear Magnetic Resonance Spectroscopy ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 98153156 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Drohat Alexander C. . 2 Baldisseri Donna M. . 3 Rustandi Richard R. . 4 Weber David J. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 37 _Journal_issue 9 _Page_first 1951 _Page_last 1960 _Year 1998 loop_ _Keyword S100B S100beta S100 S-100 'S100 protein' 'calcium binding protein' EF-hand dimer stop_ save_ ################################## # Molecular system description # ################################## save_system_S100B _Saveframe_category molecular_system _Mol_system_name S100B _Abbreviation_common S100B loop_ _Mol_system_component_name _Mol_label S100B_subunit_1 $S100B S100B-subunit_2 $S100B Ca2+_1 $Ca2+ Ca2+_2 $Ca2+ stop_ _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 S100B_subunit_1 2 S100B_subunit_2 stop_ _Details ; calcium-bound ; loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1DT7 "A Chain A, Solution Structure Of The C-Terminal Negative Regulatory Domain Of P53 In A Complex With Ca2+-Bound S100b(Bb)" . PDB 1QLK "A Chain A, Solution Structure Of Ca(2+)-Loaded Rat S100b (Betabeta) Nmr, 20 Structures" . PDB 1B4C "A Chain A, Solution Structure Of Rat Apo-S100b Using Dipolar Couplings" . PDB 1SYM "A Chain A, 3-D Solution Structure Of Reduced Apo-S100b From Rat, Nmr, 20 Structures" . stop_ save_ ######################## # Monomeric polymers # ######################## save_S100B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100B _Name_variant . _Abbreviation_common S100B _Molecular_mass 21000 _Details ; Samples of uniformly 15N-S100B and uniformly 15N,13C-S100B were used. Also, a sample of 1:1 unlabeled-S100B:uniformly-15N,13C-labeled-S100B was used for isotopic filtering experiments to detect intermolecular NOEs between the two subunits (see main ref.). ; ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; MSELEKAMVALIDVFHQYSG REGDKHKLKKSELKELINNE LSHFLEEIKEQEVVDKVMET LDEDGDGECDFQEFMAFVSM VTTACHEFFEHE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 SER 3 2 GLU 4 3 LEU 5 4 GLU 6 5 LYS 7 6 ALA 8 7 MET 9 8 VAL 10 9 ALA 11 10 LEU 12 11 ILE 13 12 ASP 14 13 VAL 15 14 PHE 16 15 HIS 17 16 GLN 18 17 TYR 19 18 SER 20 19 GLY 21 20 ARG 22 21 GLU 23 22 GLY 24 23 ASP 25 24 LYS 26 25 HIS 27 26 LYS 28 27 LEU 29 28 LYS 30 29 LYS 31 30 SER 32 31 GLU 33 32 LEU 34 33 LYS 35 34 GLU 36 35 LEU 37 36 ILE 38 37 ASN 39 38 ASN 40 39 GLU 41 40 LEU 42 41 SER 43 42 HIS 44 43 PHE 45 44 LEU 46 45 GLU 47 46 GLU 48 47 ILE 49 48 LYS 50 49 GLU 51 50 GLN 52 51 GLU 53 52 VAL 54 53 VAL 55 54 ASP 56 55 LYS 57 56 VAL 58 57 MET 59 58 GLU 60 59 THR 61 60 LEU 62 61 ASP 63 62 GLU 64 63 ASP 65 64 GLY 66 65 ASP 67 66 GLY 68 67 GLU 69 68 CYS 70 69 ASP 71 70 PHE 72 71 GLN 73 72 GLU 74 73 PHE 75 74 MET 76 75 ALA 77 76 PHE 78 77 VAL 79 78 SER 80 79 MET 81 80 VAL 82 81 THR 83 82 THR 84 83 ALA 85 84 CYS 86 85 HIS 87 86 GLU 88 87 PHE 89 88 PHE 90 89 GLU 91 90 HIS 92 91 GLU stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 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 1MQ1 "A Chain A, Ca2+-S100b-Trtk-12 Complex" 101.10 91 98 99 6e-46 PDB 1B4C "A Chain A, Solution Structure Of RatApo-S100b Using Dipolar Couplings" 100.00 92 100 100 2e-47 PDB 1DT7 "A Chain A, Solution Structure Of TheC-Terminal Negative Regulatory Domain Of P53 In AComplex With Ca2+-Bound S100b(Bb)" 100.00 92 100 100 2e-47 PDB 1MWN "A Chain A, Solution Nmr Structure Of S100bBound To The High-Affinity Target Peptide Trtk-12" 100.00 92 100 100 2e-47 PDB 1QLK "A Chain A, Solution Structure OfCa(2+)-Loaded Rat S100b (Betabeta) Nmr, 20 Structures" 100.00 92 100 100 2e-47 PDB 1SYM "A Chain A, 3-D Solution Structure Of ReducedApo-S100b From Rat, Nmr, 20 Structures" 100.00 92 100 100 2e-47 PDB 1UWO "A Chain A, Calcium Form Of Human S100b, Nmr,20 Structures" 100.00 92 98 99 2e-46 DBJ BAB43945.1 "S100B [Cricetulus griseus]" 100.00 92 98 99 2e-46 EMBL CAA25567.1 "unnamed protein product [Rattusnorvegicus]" 100.00 92 100 100 2e-47 EMBL CAG46920.1 "S100B [Homo sapiens]" 100.00 92 98 99 2e-46 GenBank AAA42096.1 "S100 protein" 100.00 92 100 100 2e-47 GenBank AAA03075.1 "S100 beta protein" 100.00 92 99 100 4e-47 GenBank AAH61178.1 "Unknown (protein for MGC:74317) [Musmusculus]" 100.00 92 99 100 4e-47 GenBank AAA60367.1 "S100 protein beta subunit" 100.00 92 98 99 2e-46 GenBank AAH01766.1 "S100 calcium-binding protein, beta[Homo sapiens]" 100.00 92 98 99 2e-46 PIR A26557 "S-100 protein beta chain - rat" 100.00 92 100 100 2e-47 PIR A48015 "S-100 protein beta chain - mouse" 100.00 92 99 100 4e-47 PIR BCHUIB "S-100 protein beta chain [validated] -human" 100.00 92 98 99 2e-46 PRF 2003367B "S-100 protein:SUBUNIT=beta" 100.00 92 98 99 2e-46 REF NP_037323.1 "S100 protein, beta polypeptide; S100calcium-binding protein, beta (neural); S100calcium-binding protein beta (neural) [Rattusnorvegicus]" 100.00 92 100 100 2e-47 REF NP_033141.1 "S100 protein, beta polypeptide,neural [Mus musculus]" 100.00 92 99 100 4e-47 REF NP_006263.1 "S100 calcium-binding protein, beta;S100 calcium-binding protein, beta (neural); S-100calcium-binding protein, beta chain; S100 beta [Homosapiens]" 100.00 92 98 99 2e-46 SWISS-PROT P04631 "S10B_RAT S-100 protein, beta chain" 100.00 92 100 100 2e-47 SWISS-PROT P50114 "S10B_MOUSE S-100 protein, beta chain" 100.00 92 99 100 4e-47 SWISS-PROT P04271 "S10B_HUMAN S-100 protein, beta chain" 100.00 92 98 99 2e-46 stop_ save_ ############# # Ligands # ############# save_Ca2+ _Saveframe_category ligand _Mol_type ligand _Name_common calcium _Abbreviation_common Ca _Mol_empirical_formula Ca _Mol_charge +2 _Mol_paramagnetic no _Mol_aromatic no save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S100B 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_type _Vector_name $S100B 'recombinant technology' 'E. coli' Escherichia coli 'HMS174(DE3)' plasmid pET11b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $S100B 1.5 mM . . [U-15N] calcium_chloride 6.1 mM . . . EDTA 0.1 mM . . . sodium_azide 0.34 mM . . . dithiothreitol 5 mM . . . d11-Tris-HCl . mM 6 10 . sodium_chloride . mM 17 20 . D2O . % 5 100 . stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $S100B 1.5 mM . . [U-13C;U-15N] calcium_chloride 6.1 mM . . . EDTA 0.1 mM . . . sodium_azide 0.34 mM . . . dithiothreitol 5 mM . . . d11-Tris-HCl . mM 6 10 . sodium_chloride . mM 17 20 . D2O . % 5 100 . stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_units pH 6.5 na temperature 310 K 'ionic strength' 25.0 mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _Indirect_shift_ratio . . . . . . . . . stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_one _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_one $sample_two stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name S100B_subunit_1 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 SER H H 9.87 0.03 1 2 2 SER N N 121.34 0.1 1 3 2 SER HA H 4.71 0.03 1 4 2 SER CA C 57.45 0.4 1 5 2 SER HB2 H 4.23 0.03 2 6 2 SER HB3 H 4.96 0.03 2 7 3 GLU H H 9.23 0.03 1 8 3 GLU N N 119.64 0.1 1 9 3 GLU HA H 4.11 0.03 1 10 3 GLU CA C 59.65 0.4 1 11 3 GLU HB2 H 2.16 0.03 1 12 3 GLU HB3 H 2.16 0.03 1 13 3 GLU CB C 29.05 0.4 1 14 3 GLU HG2 H 2.50 0.03 1 15 3 GLU HG3 H 2.50 0.03 1 16 3 GLU CG C 36.35 0.4 1 17 4 LEU H H 8.68 0.03 1 18 4 LEU N N 119.64 0.1 1 19 4 LEU HA H 4.17 0.03 1 20 4 LEU CA C 58.05 0.4 1 21 4 LEU HB2 H 1.80 0.03 2 22 4 LEU HB3 H 2.08 0.03 2 23 4 LEU CB C 42.45 0.4 1 24 4 LEU HG H 1.79 0.03 1 25 4 LEU CG C 26.95 0.4 1 26 4 LEU HD1 H 1.12 0.03 2 27 4 LEU CD1 C 24.35 0.4 2 28 4 LEU HD2 H 0.97 0.03 2 29 4 LEU CD2 C 26.65 0.4 2 30 5 GLU H H 8.19 0.03 1 31 5 GLU N N 119.34 0.1 1 32 5 GLU HA H 3.93 0.03 1 33 5 GLU CA C 59.65 0.4 1 34 5 GLU HB2 H 2.32 0.03 1 35 5 GLU HB3 H 2.32 0.03 1 36 5 GLU CB C 29.65 0.4 1 37 5 GLU HG2 H 2.85 0.03 1 38 5 GLU HG3 H 2.85 0.03 1 39 5 GLU CG C 37.85 0.4 1 40 6 LYS H H 8.70 0.03 1 41 6 LYS N N 116.64 0.1 1 42 6 LYS HA H 3.91 0.03 1 43 6 LYS CA C 59.95 0.4 1 44 6 LYS HB2 H 1.90 0.03 1 45 6 LYS HB3 H 1.90 0.03 1 46 6 LYS CB C 32.75 0.4 1 47 6 LYS HG2 H 1.42 0.03 2 48 6 LYS HG3 H 1.68 0.03 2 49 6 LYS CG C 26.25 0.4 1 50 6 LYS HD2 H 1.68 0.03 1 51 6 LYS HD3 H 1.68 0.03 1 52 6 LYS CD C 29.65 0.4 1 53 6 LYS HE2 H 2.92 0.03 1 54 6 LYS HE3 H 2.92 0.03 1 55 6 LYS CE C 41.65 0.4 1 56 7 ALA H H 7.95 0.03 1 57 7 ALA N N 123.34 0.1 1 58 7 ALA HA H 4.25 0.03 1 59 7 ALA CA C 55.25 0.4 1 60 7 ALA HB H 1.73 0.03 1 61 7 ALA CB C 18.05 0.4 1 62 8 MET H H 8.02 0.03 1 63 8 MET N N 116.64 0.1 1 64 8 MET HA H 3.91 0.03 1 65 8 MET CA C 60.55 0.4 1 66 8 MET HB2 H 2.11 0.03 2 67 8 MET HB3 H 2.46 0.03 2 68 8 MET CB C 33.05 0.4 1 69 8 MET HG2 H 2.44 0.03 2 70 8 MET HG3 H 2.77 0.03 2 71 8 MET CG C 31.85 0.4 1 72 8 MET HE H 1.73 0.03 1 73 8 MET CE C 16.85 0.4 1 74 9 VAL H H 8.06 0.03 1 75 9 VAL N N 116.74 0.1 1 76 9 VAL HA H 3.54 0.03 1 77 9 VAL CA C 66.85 0.4 1 78 9 VAL HB H 2.15 0.03 1 79 9 VAL CB C 31.55 0.4 1 80 9 VAL HG1 H 0.96 0.03 1 81 9 VAL CG1 C 21.35 0.4 1 82 9 VAL HG2 H 1.09 0.03 1 83 9 VAL CG2 C 23.25 0.4 1 84 10 ALA H H 8.07 0.03 1 85 10 ALA N N 122.54 0.1 1 86 10 ALA HA H 4.33 0.03 1 87 10 ALA CA C 55.55 0.4 1 88 10 ALA HB H 1.61 0.03 1 89 10 ALA CB C 18.35 0.4 1 90 11 LEU H H 7.99 0.03 1 91 11 LEU N N 116.84 0.1 1 92 11 LEU HA H 4.08 0.03 1 93 11 LEU CA C 58.75 0.4 1 94 11 LEU HB2 H 1.60 0.03 2 95 11 LEU HB3 H 2.54 0.03 2 96 11 LEU CB C 42.15 0.4 1 97 11 LEU HG H 2.32 0.03 1 98 11 LEU CG C 26.25 0.4 1 99 11 LEU HD1 H 0.88 0.03 2 100 11 LEU CD1 C 25.85 0.4 2 101 11 LEU HD2 H 0.88 0.03 2 102 11 LEU CD2 C 24.35 0.4 2 103 12 ILE H H 7.44 0.03 1 104 12 ILE N N 117.54 0.1 1 105 12 ILE HA H 3.63 0.03 1 106 12 ILE CA C 65.55 0.4 1 107 12 ILE HB H 1.96 0.03 1 108 12 ILE CB C 38.75 0.4 1 109 12 ILE HG12 H 0.52 0.03 2 110 12 ILE HG13 H 1.83 0.03 2 111 12 ILE CG1 C 29.25 0.4 1 112 12 ILE HG2 H 0.73 0.03 1 113 12 ILE CG2 C 17.65 0.4 1 114 12 ILE HD1 H 0.64 0.03 1 115 12 ILE CD1 C 13.45 0.4 1 116 13 ASP H H 8.82 0.03 1 117 13 ASP N N 121.04 0.1 1 118 13 ASP HA H 4.52 0.03 1 119 13 ASP CA C 57.75 0.3 1 120 13 ASP HB2 H 2.79 0.03 2 121 13 ASP HB3 H 2.90 0.03 2 122 13 ASP CB C 40.85 0.4 1 123 14 VAL H H 8.98 0.03 1 124 14 VAL N N 120.34 0.1 1 125 14 VAL HA H 3.95 0.03 1 126 14 VAL CA C 66.55 0.4 1 127 14 VAL HB H 2.32 0.03 1 128 14 VAL CB C 31.25 0.4 1 129 14 VAL HG1 H 1.27 0.03 1 130 14 VAL CG1 C 21.75 0.4 1 131 14 VAL HG2 H 1.27 0.03 1 132 14 VAL CG2 C 23.25 0.4 1 133 15 PHE H H 7.85 0.03 1 134 15 PHE N N 119.24 0.1 1 135 15 PHE HA H 3.51 0.01 1 136 15 PHE CA C 63.05 0.4 1 137 15 PHE HB2 H 2.76 0.03 2 138 15 PHE HB3 H 3.14 0.03 2 139 15 PHE CB C 39.05 0.4 1 140 15 PHE HD1 H 6.05 0.03 1 141 15 PHE HD2 H 6.05 0.03 1 142 15 PHE CD1 C 130.75 0.4 1 143 15 PHE CD2 C 130.75 0.4 1 144 15 PHE HE1 H 6.97 0.03 1 145 15 PHE HE2 H 6.97 0.03 1 146 15 PHE CE1 C 130.75 0.4 1 147 15 PHE CE2 C 130.75 0.4 1 148 15 PHE HZ H 7.37 0.03 1 149 15 PHE CZ C 128.85 0.4 1 150 16 HIS H H 8.19 0.03 1 151 16 HIS N N 115.94 0.1 1 152 16 HIS HA H 4.88 0.03 1 153 16 HIS CA C 58.35 0.4 1 154 16 HIS HB2 H 3.24 0.03 1 155 16 HIS HB3 H 3.24 0.03 1 156 16 HIS CB C 28.75 0.4 1 157 17 GLN H H 8.35 0.03 1 158 17 GLN N N 121.64 0.1 1 159 17 GLN HA H 3.93 0.03 1 160 17 GLN CA C 58.75 0.4 1 161 17 GLN HB2 H 2.09 0.03 2 162 17 GLN HB3 H 2.33 0.03 2 163 17 GLN CB C 28.05 0.4 1 164 17 GLN HG2 H 2.09 0.03 2 165 17 GLN HG3 H 2.36 0.03 2 166 17 GLN CG C 33.35 0.4 1 167 18 TYR H H 7.24 0.03 1 168 18 TYR N N 115.14 0.1 1 169 18 TYR HA H 4.07 0.03 1 170 18 TYR CA C 60.85 0.4 1 171 18 TYR HB2 H 2.46 0.03 2 172 18 TYR HB3 H 2.65 0.03 2 173 18 TYR CB C 40.25 0.4 1 174 18 TYR HD1 H 7.35 0.03 1 175 18 TYR HD2 H 7.35 0.03 1 176 18 TYR CD1 C 130.85 0.4 1 177 18 TYR CD2 C 130.85 0.4 1 178 18 TYR HE1 H 6.71 0.03 1 179 18 TYR HE2 H 6.71 0.03 1 180 18 TYR CE1 C 117.65 0.4 1 181 18 TYR CE2 C 117.65 0.4 1 182 19 SER H H 9.01 0.03 1 183 19 SER N N 114.94 0.1 1 184 19 SER HA H 3.62 0.03 1 185 19 SER CA C 61.55 0.4 1 186 19 SER HB2 H 2.27 0.03 2 187 19 SER HB3 H 3.10 0.03 2 189 20 GLY H H 7.64 0.03 1 190 20 GLY N N 109.74 0.1 1 191 20 GLY HA2 H 3.87 0.03 2 192 20 GLY HA3 H 4.04 0.03 2 193 20 GLY CA C 45.55 0.4 1 194 21 ARG H H 7.10 0.03 1 195 21 ARG N N 120.64 0.1 1 196 21 ARG HA H 3.95 0.03 1 197 21 ARG CA C 59.65 0.4 1 198 21 ARG HB2 H 1.98 0.03 2 199 21 ARG HB3 H 2.14 0.03 2 200 21 ARG CB C 30.85 0.4 1 201 21 ARG HG2 H 1.64 0.03 2 202 21 ARG HG3 H 1.83 0.03 2 203 21 ARG CG C 27.95 0.4 1 204 21 ARG HD2 H 3.27 0.03 1 205 21 ARG HD3 H 3.27 0.03 1 206 21 ARG CD C 43.85 0.4 1 207 22 GLU H H 9.40 0.03 1 209 22 GLU HA H 4.63 0.03 1 211 22 GLU HB2 H 2.02 0.03 2 212 22 GLU HB3 H 2.16 0.03 2 214 22 GLU HG2 H 2.03 0.03 2 215 22 GLU HG3 H 2.18 0.03 2 216 22 GLU CG C 36.25 0.4 1 217 25 LYS HA H 4.37 0.03 1 218 25 LYS CA C 57.75 0.4 1 219 25 LYS HB2 H 1.57 0.03 2 220 25 LYS HB3 H 1.76 0.03 2 221 25 LYS CB C 31.55 0.4 1 222 25 LYS HG2 H 1.33 0.03 1 223 25 LYS HG3 H 1.33 0.03 1 224 25 LYS CG C 24.95 0.4 1 225 25 LYS HD2 H 1.64 0.03 1 226 25 LYS HD3 H 1.64 0.03 1 227 25 LYS CD C 28.75 0.4 1 228 25 LYS HE2 H 2.98 0.03 1 229 25 LYS HE3 H 2.98 0.03 1 230 26 HIS H H 9.48 0.03 1 231 26 HIS N N 118.04 0.1 1 232 26 HIS HA H 4.90 0.03 1 233 26 HIS CA C 55.25 0.4 1 234 26 HIS HB2 H 3.29 0.03 1 235 26 HIS HB3 H 3.67 0.03 1 236 26 HIS CB C 30.55 0.4 1 237 27 LYS H H 7.07 0.03 1 238 27 LYS N N 114.44 0.1 1 239 27 LYS HA H 5.10 0.03 1 240 27 LYS CA C 55.25 0.4 1 241 27 LYS HB2 H 1.62 0.03 2 242 27 LYS HB3 H 1.70 0.03 2 243 27 LYS CB C 39.05 0.4 1 244 27 LYS HG2 H 1.21 0.03 2 245 27 LYS HG3 H 1.35 0.03 2 246 27 LYS CG C 25.85 0.4 1 247 27 LYS HD2 H 1.44 0.03 1 248 27 LYS HD3 H 1.44 0.03 1 249 27 LYS CD C 29.65 0.4 1 250 27 LYS HE2 H 2.98 0.03 1 251 27 LYS HE3 H 2.98 0.03 1 252 27 LYS CE C 42.35 0.4 1 253 28 LEU H H 9.53 0.03 1 254 28 LEU N N 125.44 0.1 1 255 28 LEU HA H 5.08 0.03 1 256 28 LEU CA C 52.45 0.4 1 257 28 LEU HB2 H 1.20 0.03 2 258 28 LEU HB3 H 2.00 0.03 2 259 28 LEU CB C 43.75 0.4 1 260 28 LEU HG H 1.23 0.03 1 261 28 LEU CG C 25.45 0.4 1 262 28 LEU HD1 H 0.28 0.03 2 263 28 LEU CD1 C 24.75 0.4 2 264 28 LEU HD2 H 0.74 0.03 2 265 28 LEU CD2 C 27.85 0.4 2 266 29 LYS H H 9.72 0.03 1 267 29 LYS N N 123.94 0.1 1 268 29 LYS HA H 4.64 0.03 1 269 29 LYS CA C 54.95 0.4 1 270 29 LYS HB2 H 1.95 0.03 1 271 29 LYS HB3 H 1.95 0.03 1 272 29 LYS CB C 33.05 0.4 1 273 29 LYS HG2 H 1.58 0.03 1 274 29 LYS HG3 H 1.58 0.03 1 275 29 LYS CG C 23.95 0.4 1 276 29 LYS HD2 H 1.60 0.03 1 277 29 LYS HD3 H 1.60 0.03 1 278 29 LYS CD C 29.45 0.4 1 279 29 LYS HE2 H 2.91 0.03 2 280 29 LYS HE3 H 3.03 0.03 2 281 29 LYS CE C 41.25 0.4 1 282 30 LYS H H 9.03 0.03 1 283 30 LYS N N 121.44 0.1 1 284 30 LYS HA H 3.65 0.03 1 285 30 LYS CA C 62.45 0.4 1 286 30 LYS HB2 H 1.79 0.03 2 287 30 LYS HB3 H 1.95 0.03 2 288 30 LYS CB C 32.15 0.4 1 289 30 LYS HG2 H 1.60 0.03 1 290 30 LYS HG3 H 1.60 0.03 1 291 30 LYS CG C 23.95 0.4 1 292 30 LYS HD2 H 1.23 0.03 2 293 30 LYS HD3 H 1.79 0.03 2 294 30 LYS CD C 27.75 0.4 1 295 30 LYS HE2 H 2.93 0.03 2 296 30 LYS HE3 H 3.12 0.03 2 297 30 LYS CE C 41.65 0.4 1 298 31 SER H H 8.09 0.03 1 299 31 SER N N 110.44 0.1 1 300 31 SER HA H 4.06 0.03 1 301 31 SER CA C 61.25 0.4 1 302 31 SER HB2 H 4.06 0.03 1 303 31 SER HB3 H 4.06 0.03 1 304 31 SER CB C 61.25 0.4 1 305 32 GLU H H 6.59 0.03 1 306 32 GLU N N 122.94 0.1 1 307 32 GLU HA H 4.22 0.03 1 308 32 GLU CA C 58.75 0.4 1 309 32 GLU HB2 H 2.03 0.03 2 310 32 GLU HB3 H 2.31 0.03 2 311 32 GLU CB C 31.25 0.4 1 312 32 GLU HG2 H 2.31 0.03 2 313 32 GLU HG3 H 2.44 0.03 2 314 32 GLU CG C 36.75 0.4 1 315 33 LEU H H 8.45 0.03 1 316 33 LEU N N 119.54 0.1 1 317 33 LEU HA H 3.92 0.03 1 318 33 LEU CA C 57.45 0.4 1 319 33 LEU HB2 H 1.19 0.03 2 320 33 LEU HB3 H 1.89 0.03 2 321 33 LEU CB C 41.85 0.4 1 322 33 LEU HG H 1.37 0.03 1 323 33 LEU CG C 26.95 0.4 1 324 33 LEU HD1 H 0.63 0.03 1 325 33 LEU CD1 C 22.15 0.4 2 326 33 LEU HD2 H 0.63 0.03 1 327 33 LEU CD2 C 26.25 0.4 2 328 34 LYS H H 8.31 0.03 1 329 34 LYS N N 117.84 0.1 1 330 34 LYS HA H 3.63 0.03 1 331 34 LYS CA C 60.25 0.4 1 332 34 LYS HB2 H 1.80 0.03 2 333 34 LYS HB3 H 1.96 0.03 2 334 34 LYS CB C 32.45 0.4 1 335 34 LYS HG2 H 1.29 0.03 2 336 34 LYS HG3 H 1.33 0.03 2 337 34 LYS CG C 24.75 0.4 1 338 34 LYS HD2 H 1.60 0.03 1 339 34 LYS HD3 H 1.60 0.03 1 340 34 LYS CD C 29.65 0.4 1 341 34 LYS HE2 H 2.87 0.03 1 342 34 LYS HE3 H 2.87 0.03 1 343 34 LYS CE C 41.95 0.4 1 344 35 GLU H H 7.27 0.03 1 345 35 GLU N N 115.74 0.1 1 346 35 GLU HA H 4.02 0.03 1 347 35 GLU CA C 59.35 0.4 1 348 35 GLU HB2 H 2.28 0.03 1 349 35 GLU HB3 H 2.28 0.03 1 350 35 GLU CB C 29.35 0.4 1 351 35 GLU HG2 H 2.49 0.03 2 352 35 GLU HG3 H 2.56 0.03 2 353 35 GLU CG C 36.35 0.4 1 354 36 LEU H H 7.88 0.03 1 355 36 LEU N N 122.74 0.1 1 356 36 LEU HA H 2.62 0.03 1 357 36 LEU CA C 59.65 0.4 1 358 36 LEU HB2 H 0.99 0.03 2 359 36 LEU HB3 H 1.59 0.03 2 360 36 LEU CB C 41.85 0.4 1 361 36 LEU HG H 1.02 0.03 1 362 36 LEU CG C 27.85 0.4 1 363 36 LEU HD1 H 0.64 0.03 2 364 36 LEU CD1 C 27.35 0.4 2 365 36 LEU HD2 H 0.75 0.03 2 366 36 LEU CD2 C 24.35 0.4 2 367 37 ILE H H 8.40 0.03 1 368 37 ILE N N 120.34 0.1 1 369 37 ILE HA H 3.37 0.03 1 370 37 ILE CA C 66.25 0.4 1 371 37 ILE HB H 1.78 0.03 1 372 37 ILE CB C 38.35 0.4 1 373 37 ILE HG12 H 0.99 0.03 2 374 37 ILE HG13 H 1.85 0.03 2 375 37 ILE CG1 C 29.95 0.4 1 376 37 ILE HG2 H 0.93 0.03 1 377 37 ILE CG2 C 16.85 0.4 1 378 37 ILE HD1 H 0.69 0.03 1 379 37 ILE CD1 C 13.85 0.4 1 380 38 ASN H H 8.26 0.03 1 381 38 ASN N N 117.04 0.1 1 382 38 ASN HA H 4.52 0.03 1 383 38 ASN CA C 54.95 0.4 1 384 38 ASN HB2 H 2.79 0.03 1 385 38 ASN HB3 H 2.79 0.03 1 386 38 ASN CB C 37.45 0.4 1 387 38 ASN HD21 H 7.09 0.03 2 388 38 ASN HD22 H 7.45 0.03 2 389 38 ASN ND2 N 107.50 0.1 1 390 39 ASN H H 8.17 0.03 1 391 39 ASN N N 113.94 0.1 1 392 39 ASN HA H 4.82 0.03 1 393 39 ASN CA C 54.95 0.4 1 394 39 ASN HB2 H 2.79 0.03 2 395 39 ASN HB3 H 3.24 0.03 2 396 39 ASN CB C 40.55 0.4 1 397 39 ASN HD21 H 7.12 0.03 2 398 39 ASN HD22 H 7.99 0.03 2 399 39 ASN ND2 N 114.00 0.1 1 400 40 GLU H H 8.49 0.03 1 401 40 GLU N N 113.14 0.1 1 402 40 GLU HA H 5.07 0.03 1 403 40 GLU CA C 54.95 0.4 1 404 40 GLU HB2 H 1.87 0.03 2 405 40 GLU HB3 H 2.53 0.03 2 406 40 GLU CB C 30.85 0.4 1 407 40 GLU HG2 H 2.32 0.03 2 408 40 GLU HG3 H 2.42 0.03 2 409 40 GLU CG C 34.45 0.4 1 410 41 LEU H H 7.59 0.03 1 411 41 LEU N N 119.64 0.1 1 412 41 LEU HA H 5.37 0.03 1 413 41 LEU CA C 53.75 0.4 1 414 41 LEU HB2 H 2.01 0.03 2 415 41 LEU HB3 H 2.05 0.03 2 416 41 LEU CB C 42.45 0.4 1 417 41 LEU HG H 1.55 0.03 1 418 41 LEU CG C 26.65 0.4 1 419 41 LEU HD1 H 0.96 0.03 1 420 41 LEU CD1 C 25.15 0.4 2 421 41 LEU HD2 H 0.96 0.03 1 422 41 LEU CD2 C 26.65 0.4 2 423 42 SER H H 7.50 0.03 1 424 42 SER N N 113.84 0.1 1 425 42 SER HA H 4.47 0.03 1 426 42 SER CA C 60.55 0.4 1 427 42 SER HB2 H 3.84 0.03 2 428 42 SER HB3 H 3.91 0.03 2 429 42 SER CB C 63.75 0.4 1 430 43 HIS H H 9.89 0.03 1 431 43 HIS N N 119.14 0.1 1 432 43 HIS HA H 4.60 0.03 1 433 43 HIS CA C 58.05 0.4 1 434 43 HIS HB2 H 2.85 0.03 2 435 43 HIS HB3 H 3.24 0.03 2 436 43 HIS CB C 27.45 0.4 1 437 44 PHE H H 7.80 0.03 1 438 44 PHE N N 118.04 0.1 1 439 44 PHE HA H 4.84 0.03 1 440 44 PHE CA C 57.15 0.4 1 441 44 PHE HB2 H 2.80 0.03 2 442 44 PHE HB3 H 3.24 0.03 2 443 44 PHE CB C 40.55 0.4 1 444 44 PHE HD1 H 7.19 0.03 1 445 44 PHE HD2 H 7.19 0.03 1 446 44 PHE CD1 C 129.95 0.4 1 447 44 PHE CD2 C 129.95 0.4 1 448 44 PHE HE1 H 7.33 0.03 1 449 44 PHE HE2 H 7.33 0.03 1 450 44 PHE CE1 C 130.35 0.4 1 451 44 PHE CE2 C 130.35 0.4 1 452 44 PHE HZ H 7.15 0.03 1 453 44 PHE CZ C 128.85 0.4 1 454 45 LEU H H 8.37 0.03 1 455 45 LEU N N 119.64 0.1 1 456 45 LEU HA H 4.66 0.03 1 457 45 LEU CA C 53.75 0.4 1 458 45 LEU HB2 H 1.62 0.03 1 459 45 LEU HB3 H 1.62 0.03 1 460 45 LEU CB C 44.35 0.4 1 461 45 LEU HG H 1.71 0.03 1 462 45 LEU CG C 27.75 0.4 1 463 45 LEU HD1 H 1.01 0.03 2 464 45 LEU CD1 C 23.45 0.4 2 465 45 LEU HD2 H 1.03 0.03 2 466 45 LEU CD2 C 26.65 0.4 2 467 46 GLU H H 7.94 0.03 1 468 46 GLU N N 120.24 0.1 1 469 46 GLU HA H 4.08 0.03 1 470 46 GLU CA C 56.55 0.4 1 471 46 GLU HB2 H 1.96 0.03 1 472 46 GLU HB3 H 1.96 0.03 1 473 46 GLU CB C 30.25 0.4 1 474 46 GLU HG2 H 2.34 0.03 1 475 46 GLU HG3 H 2.34 0.03 1 476 46 GLU CG C 36.35 0.4 1 477 47 GLU H H 8.04 0.03 1 479 47 GLU HA H 4.10 0.03 1 480 47 GLU CA C 56.65 0.4 1 481 47 GLU HB2 H 1.80 0.03 2 482 47 GLU HB3 H 1.96 0.03 2 483 47 GLU CB C 29.95 0.4 1 484 47 GLU HG2 H 1.96 0.03 2 485 47 GLU HG3 H 2.13 0.03 2 486 47 GLU CG C 35.95 0.4 1 487 48 ILE HA H 4.06 0.03 1 488 48 ILE CA C 61.85 0.4 1 489 48 ILE HB H 1.80 0.03 1 490 48 ILE CB C 38.05 0.4 1 491 48 ILE HG12 H 1.12 0.03 2 492 48 ILE HG13 H 1.76 0.03 2 493 48 ILE CG1 C 26.65 0.4 1 494 48 ILE HG2 H 0.82 0.03 1 495 48 ILE CG2 C 18.55 0.4 1 496 48 ILE HD1 H 0.80 0.03 1 497 48 ILE CD1 C 13.85 0.4 1 498 49 LYS H H 8.80 0.03 1 499 49 LYS N N 123.74 0.1 1 500 49 LYS HA H 4.44 0.03 1 501 49 LYS CA C 56.55 0.4 1 502 49 LYS HB2 H 1.75 0.03 2 503 49 LYS HB3 H 1.91 0.03 2 504 49 LYS CB C 34.05 0.4 1 505 49 LYS HG2 H 1.34 0.03 1 506 49 LYS HG3 H 1.34 0.03 1 507 49 LYS CG C 24.75 0.4 1 508 49 LYS HD2 H 1.65 0.03 1 509 49 LYS HD3 H 1.65 0.03 1 510 49 LYS CD C 28.75 0.4 1 511 49 LYS HE2 H 2.97 0.03 1 512 49 LYS HE3 H 2.97 0.03 1 513 49 LYS CE C 41.85 0.4 1 514 50 GLU H H 7.61 0.03 1 516 50 GLU HA H 4.58 0.03 1 517 50 GLU CA C 55.45 0.4 1 518 50 GLU HB2 H 1.98 0.03 2 519 50 GLU HB3 H 2.28 0.03 2 520 50 GLU CB C 31.15 0.4 1 521 50 GLU HG2 H 2.31 0.03 1 522 50 GLU HG3 H 2.31 0.03 1 523 50 GLU CG C 35.95 0.4 1 524 51 GLN HA H 3.81 0.03 1 525 51 GLN CA C 58.05 0.4 1 526 51 GLN HB2 H 2.00 0.03 2 527 51 GLN HB3 H 2.19 0.03 2 528 51 GLN CB C 28.35 0.4 1 529 51 GLN HG2 H 2.43 0.03 1 530 51 GLN HG3 H 2.43 0.03 1 531 51 GLN CG C 32.95 0.4 1 532 52 GLU H H 9.19 0.03 1 533 52 GLU N N 116.84 0.1 1 534 52 GLU HA H 4.17 0.03 1 535 52 GLU CA C 59.35 0.4 1 536 52 GLU HB2 H 2.02 0.03 2 537 52 GLU HB3 H 2.09 0.03 2 538 52 GLU CB C 29.05 0.4 1 539 52 GLU HG2 H 2.35 0.03 1 540 52 GLU HG3 H 2.35 0.03 1 541 52 GLU CG C 36.35 0.4 1 542 53 VAL H H 7.26 0.03 1 543 53 VAL N N 118.04 0.1 1 544 53 VAL HA H 3.78 0.03 1 545 53 VAL CA C 65.85 0.4 1 546 53 VAL HB H 2.24 0.03 1 547 53 VAL CB C 31.55 0.4 1 548 53 VAL HG1 H 1.01 0.03 1 549 53 VAL CG1 C 20.95 0.4 1 550 53 VAL HG2 H 1.11 0.03 1 551 53 VAL CG2 C 22.85 0.4 1 552 54 VAL H H 7.29 0.03 1 553 54 VAL N N 119.04 0.1 1 554 54 VAL HA H 3.59 0.03 1 555 54 VAL CA C 65.85 0.4 1 556 54 VAL HB H 2.13 0.03 1 557 54 VAL CB C 31.25 0.4 1 558 54 VAL HG1 H 0.97 0.03 1 559 54 VAL CG1 C 21.35 0.4 1 560 54 VAL HG2 H 0.97 0.03 1 561 54 VAL CG2 C 23.25 0.4 1 562 55 ASP H H 8.36 0.03 1 563 55 ASP N N 120.64 0.1 1 564 55 ASP HA H 4.17 0.03 1 565 55 ASP CA C 57.75 0.4 1 566 55 ASP HB2 H 2.66 0.03 2 567 55 ASP HB3 H 2.80 0.03 2 568 55 ASP CB C 39.95 0.4 1 569 56 LYS H H 7.52 0.03 1 570 56 LYS N N 119.74 0.1 1 571 56 LYS HA H 4.15 0.03 1 572 56 LYS CA C 58.75 0.4 1 573 56 LYS HB2 H 1.98 0.03 1 574 56 LYS HB3 H 1.98 0.03 1 575 56 LYS CB C 31.85 0.4 1 576 56 LYS HG2 H 1.54 0.03 1 577 56 LYS HG3 H 1.54 0.03 1 578 56 LYS CG C 24.75 0.4 1 579 56 LYS HD2 H 1.70 0.03 1 580 56 LYS HD3 H 1.70 0.03 1 581 56 LYS CD C 28.45 0.4 1 582 56 LYS HE2 H 2.96 0.03 1 583 56 LYS HE3 H 2.96 0.03 1 584 56 LYS CE C 41.95 0.4 1 585 57 VAL H H 8.15 0.03 1 586 57 VAL N N 120.94 0.1 1 587 57 VAL HA H 3.65 0.03 1 588 57 VAL CA C 66.55 0.4 1 589 57 VAL HB H 2.02 0.03 1 590 57 VAL CB C 31.55 0.4 1 591 57 VAL HG1 H 0.70 0.03 1 592 57 VAL CG1 C 21.35 0.4 1 593 57 VAL HG2 H 1.03 0.03 1 594 57 VAL CG2 C 22.45 0.4 1 595 58 MET H H 8.37 0.03 1 596 58 MET N N 117.94 0.1 1 597 58 MET HA H 4.23 0.03 1 598 58 MET CA C 57.75 0.4 1 599 58 MET HB2 H 2.17 0.03 1 600 58 MET HB3 H 2.17 0.03 1 601 58 MET CB C 30.55 0.4 1 602 58 MET HG2 H 2.42 0.03 1 603 58 MET HG3 H 2.42 0.03 1 604 58 MET CG C 32.25 0.4 1 605 58 MET HE H 1.97 0.03 1 606 58 MET CE C 17.65 0.4 1 607 59 GLU H H 8.01 0.03 1 608 59 GLU N N 117.04 0.1 1 609 59 GLU HA H 4.04 0.03 1 610 59 GLU CA C 59.35 0.4 1 611 59 GLU HB2 H 2.17 0.03 1 612 59 GLU HB3 H 2.17 0.03 1 613 59 GLU CB C 29.65 0.4 1 614 59 GLU HG2 H 2.30 0.03 2 615 59 GLU HG3 H 2.42 0.03 2 616 59 GLU CG C 36.35 0.4 1 617 60 THR H H 7.64 0.03 1 618 60 THR N N 112.14 0.1 1 619 60 THR HA H 4.07 0.03 1 620 60 THR CA C 65.25 0.4 1 621 60 THR HB H 4.38 0.03 1 622 60 THR CB C 69.35 0.4 1 623 60 THR HG2 H 1.29 0.03 1 624 60 THR CG2 C 21.35 0.4 1 625 61 LEU H H 7.59 0.03 1 626 61 LEU N N 119.04 0.1 1 627 61 LEU HA H 4.36 0.03 1 628 61 LEU CA C 55.55 0.4 1 629 61 LEU HB2 H 1.52 0.03 2 630 61 LEU HB3 H 1.71 0.03 2 631 61 LEU CB C 43.35 0.4 1 632 61 LEU HG H 1.96 0.03 1 633 61 LEU CG C 26.25 0.4 1 634 61 LEU HD1 H 0.60 0.03 2 635 61 LEU CD1 C 24.75 0.4 2 636 61 LEU HD2 H 0.78 0.03 2 637 61 LEU CD2 C 22.45 0.4 2 638 62 ASP H H 7.93 0.03 1 639 62 ASP N N 116.44 0.1 1 640 62 ASP HA H 4.55 0.03 1 641 62 ASP CA C 55.05 0.4 1 642 62 ASP HB2 H 2.43 0.03 2 643 62 ASP HB3 H 2.80 0.03 2 644 62 ASP CB C 39.65 0.4 1 645 63 GLU H H 8.80 0.03 1 646 63 GLU N N 129.04 0.1 1 647 63 GLU HA H 4.22 0.03 1 648 63 GLU CA C 58.05 0.4 1 649 63 GLU HB2 H 2.16 0.03 1 650 63 GLU HB3 H 2.16 0.03 1 651 63 GLU CB C 30.85 0.4 1 652 63 GLU HG2 H 2.31 0.03 2 653 63 GLU HG3 H 2.42 0.03 2 654 63 GLU CG C 35.95 0.4 1 655 64 ASP H H 8.17 0.03 1 656 64 ASP N N 115.14 0.1 1 657 64 ASP HA H 4.66 0.03 1 658 64 ASP CA C 53.35 0.4 1 659 64 ASP HB2 H 2.68 0.03 2 660 64 ASP HB3 H 3.02 0.03 2 662 65 GLY H H 7.60 0.03 1 663 65 GLY N N 108.44 0.1 1 664 65 GLY HA2 H 3.84 0.03 2 665 65 GLY HA3 H 3.98 0.03 2 666 65 GLY CA C 47.45 0.4 1 667 66 ASP H H 8.35 0.03 1 668 66 ASP N N 120.24 0.1 1 669 66 ASP HA H 4.52 0.03 1 670 66 ASP CA C 53.75 0.4 1 671 66 ASP HB2 H 2.56 0.03 2 672 66 ASP HB3 H 3.05 0.03 2 674 67 GLY H H 10.21 0.03 1 675 67 GLY N N 113.04 0.1 1 676 67 GLY HA2 H 3.48 0.03 2 677 67 GLY HA3 H 4.08 0.03 2 678 67 GLY CA C 45.55 0.4 1 679 68 GLU H H 7.93 0.03 1 680 68 GLU N N 118.14 0.1 1 681 68 GLU HA H 4.78 0.03 1 682 68 GLU CA C 54.95 0.4 1 683 68 GLU HB2 H 1.49 0.03 2 684 68 GLU HB3 H 2.12 0.03 2 685 68 GLU CB C 34.35 0.4 1 686 68 GLU HG2 H 2.03 0.03 1 687 68 GLU HG3 H 2.03 0.03 1 688 68 GLU CG C 36.35 0.4 1 689 69 CYS H H 9.44 0.03 1 690 69 CYS N N 123.84 0.1 1 691 69 CYS HA H 5.74 0.03 1 692 69 CYS CA C 56.85 0.4 1 693 69 CYS HB2 H 2.43 0.03 2 694 69 CYS HB3 H 3.24 0.03 2 695 69 CYS CB C 27.75 0.4 1 696 70 ASP H H 9.75 0.03 1 697 70 ASP N N 131.04 0.1 1 698 70 ASP HA H 5.19 0.03 1 699 70 ASP CA C 52.75 0.4 1 700 70 ASP HB2 H 2.90 0.03 2 701 70 ASP HB3 H 3.51 0.03 2 702 70 ASP CB C 40.25 0.4 1 703 71 PHE H H 8.95 0.03 1 704 71 PHE N N 118.24 0.1 1 705 71 PHE HA H 3.14 0.03 1 706 71 PHE CA C 63.05 0.4 1 707 71 PHE HB2 H 2.34 0.03 2 708 71 PHE HB3 H 2.46 0.03 2 709 71 PHE CB C 38.75 0.4 1 710 71 PHE HD1 H 6.13 0.03 1 711 71 PHE HD2 H 6.13 0.03 1 712 71 PHE CD1 C 130.75 0.4 1 713 71 PHE CD2 C 130.75 0.4 1 714 71 PHE HE1 H 6.92 0.03 1 715 71 PHE HE2 H 6.92 0.03 1 716 71 PHE CE1 C 129.25 0.4 1 717 71 PHE CE2 C 129.25 0.4 1 718 71 PHE HZ H 7.04 0.03 1 719 71 PHE CZ C 129.25 0.4 1 720 72 GLN H H 7.96 0.03 1 721 72 GLN N N 118.44 0.1 1 722 72 GLN HA H 3.70 0.03 1 723 72 GLN CA C 59.95 0.4 1 724 72 GLN HB2 H 2.21 0.03 1 725 72 GLN HB3 H 2.21 0.03 1 726 72 GLN CB C 28.05 0.4 1 727 72 GLN HG2 H 2.41 0.03 2 728 72 GLN HG3 H 2.46 0.03 2 729 72 GLN CG C 34.45 0.4 1 730 73 GLU H H 8.76 0.03 1 731 73 GLU N N 122.74 0.1 1 732 73 GLU HA H 4.15 0.03 1 733 73 GLU CA C 58.75 0.4 1 734 73 GLU HB2 H 2.19 0.03 2 735 73 GLU HB3 H 2.61 0.03 2 736 73 GLU CB C 29.95 0.4 1 737 73 GLU HG2 H 2.53 0.03 2 738 73 GLU HG3 H 2.83 0.03 2 739 73 GLU CG C 37.15 0.4 1 740 74 PHE H H 8.77 0.03 1 741 74 PHE N N 122.04 0.1 1 742 74 PHE HA H 4.18 0.03 1 743 74 PHE CA C 60.55 0.4 1 744 74 PHE HB2 H 2.99 0.03 2 745 74 PHE HB3 H 3.17 0.03 2 746 74 PHE CB C 39.05 0.4 1 747 74 PHE HD1 H 6.83 0.03 1 748 74 PHE HD2 H 6.83 0.03 1 749 74 PHE CD1 C 131.45 0.4 1 750 74 PHE CD2 C 131.45 0.4 1 751 74 PHE HE1 H 7.22 0.03 1 752 74 PHE HE2 H 7.22 0.03 1 753 74 PHE CE1 C 130.35 0.4 1 754 74 PHE CE2 C 130.35 0.4 1 755 74 PHE HZ H 7.12 0.03 1 756 74 PHE CZ C 128.15 0.4 1 757 75 MET H H 8.15 0.03 1 758 75 MET N N 118.64 0.1 1 759 75 MET HA H 4.10 0.03 1 760 75 MET CA C 55.25 0.4 1 761 75 MET HB2 H 1.89 0.03 1 762 75 MET HB3 H 1.89 0.03 1 763 75 MET CB C 28.75 0.4 1 764 75 MET HG2 H 1.65 0.03 2 765 75 MET HG3 H 2.20 0.03 2 766 75 MET CG C 32.25 0.4 1 767 75 MET HE H 1.64 0.03 1 768 75 MET CE C 14.95 0.4 1 769 76 ALA H H 7.64 0.03 1 770 76 ALA N N 125.24 0.1 1 771 76 ALA HA H 4.15 0.03 1 772 76 ALA CA C 55.25 0.4 1 773 76 ALA HB H 1.60 0.03 1 774 76 ALA CB C 17.45 0.4 1 775 77 PHE H H 7.72 0.03 1 776 77 PHE N N 121.94 0.1 1 777 77 PHE HA H 4.41 0.03 1 778 77 PHE CA C 59.95 0.4 1 779 77 PHE HB2 H 3.31 0.03 2 780 77 PHE HB3 H 3.40 0.03 2 781 77 PHE CB C 38.05 0.4 1 782 77 PHE HD1 H 7.02 0.03 1 783 77 PHE HD2 H 7.02 0.03 1 784 77 PHE CD1 C 131.15 0.4 1 785 77 PHE CD2 C 131.15 0.4 1 786 77 PHE HE1 H 6.99 0.03 1 787 77 PHE HE2 H 6.99 0.03 1 788 77 PHE CE1 C 129.25 0.4 1 789 77 PHE CE2 C 129.25 0.4 1 790 77 PHE HZ H 6.88 0.03 1 791 77 PHE CZ C 128.85 0.4 1 792 78 VAL H H 8.58 0.03 1 793 78 VAL N N 119.04 0.1 1 794 78 VAL HA H 2.91 0.03 1 795 78 VAL CA C 66.55 0.4 1 796 78 VAL HB H 1.83 0.03 1 797 78 VAL CB C 31.25 0.4 1 798 78 VAL HG1 H 0.63 0.03 1 799 78 VAL CG1 C 20.65 0.4 1 800 78 VAL HG2 H 0.28 0.03 1 801 78 VAL CG2 C 22.85 0.4 1 802 79 SER H H 8.34 0.03 1 803 79 SER N N 117.34 0.1 1 804 79 SER HA H 3.98 0.03 1 805 79 SER CA C 62.85 0.4 1 806 79 SER HB2 H 3.78 0.03 1 807 79 SER HB3 H 3.78 0.03 1 808 79 SER CB C 62.25 0.4 1 809 80 MET H H 7.89 0.03 1 810 80 MET N N 123.24 0.1 1 811 80 MET HA H 4.04 0.03 1 812 80 MET CA C 59.35 0.4 1 813 80 MET HB2 H 2.21 0.03 2 814 80 MET HB3 H 2.27 0.03 2 815 80 MET CB C 32.45 0.4 1 816 80 MET HG2 H 2.56 0.03 2 817 80 MET HG3 H 2.72 0.03 2 818 80 MET CG C 31.45 0.4 1 819 80 MET HE H 2.11 0.03 1 820 80 MET CE C 16.75 0.4 1 821 81 VAL H H 8.17 0.03 1 822 81 VAL N N 119.54 0.1 1 823 81 VAL HA H 3.55 0.03 1 824 81 VAL CA C 66.25 0.4 1 825 81 VAL HB H 1.63 0.03 1 826 81 VAL CB C 31.85 0.4 1 827 81 VAL HG1 H 0.78 0.03 1 828 81 VAL CG1 C 22.15 0.4 1 829 81 VAL HG2 H 0.37 0.03 1 830 81 VAL CG2 C 22.45 0.4 1 831 82 THR H H 8.44 0.03 1 832 82 THR N N 114.94 0.1 1 833 82 THR HA H 3.74 0.03 1 834 82 THR CA C 67.85 0.4 1 835 82 THR HB H 4.17 0.03 1 836 82 THR CB C 68.35 0.4 1 837 82 THR HG2 H 1.37 0.03 1 838 82 THR CG2 C 22.85 0.4 1 839 83 THR H H 8.03 0.03 1 840 83 THR N N 114.64 0.1 1 841 83 THR HA H 3.91 0.03 1 842 83 THR CA C 66.55 0.4 1 843 83 THR HB H 4.26 0.03 1 844 83 THR CB C 68.35 0.4 1 845 83 THR HG2 H 1.22 0.03 1 846 83 THR CG2 C 21.75 0.4 1 847 84 ALA H H 7.57 0.03 1 848 84 ALA N N 123.24 0.1 1 849 84 ALA HA H 4.29 0.03 1 850 84 ALA CA C 54.05 0.4 1 851 84 ALA HB H 1.54 0.03 1 852 84 ALA CB C 18.35 0.4 1 853 85 CYS H H 7.80 0.03 1 854 85 CYS N N 116.04 0.1 1 855 85 CYS HA H 4.26 0.03 1 856 85 CYS CA C 60.55 0.4 1 857 85 CYS HB2 H 2.71 0.03 2 858 85 CYS HB3 H 2.83 0.03 2 859 85 CYS CB C 26.85 0.4 1 860 86 HIS H H 8.08 0.03 1 861 86 HIS N N 119.84 0.1 1 862 86 HIS HA H 4.10 0.03 1 863 86 HIS CA C 59.35 0.4 1 864 86 HIS HB2 H 2.80 0.03 2 865 86 HIS HB3 H 3.09 0.03 2 866 86 HIS CB C 29.05 0.4 1 867 87 GLU H H 8.07 0.03 1 868 87 GLU N N 117.74 0.1 1 869 87 GLU HA H 3.92 0.03 1 870 87 GLU CA C 58.35 0.4 1 871 87 GLU HB2 H 1.83 0.03 1 872 87 GLU HB3 H 1.83 0.03 1 873 87 GLU CB C 29.35 0.4 1 874 87 GLU HG2 H 2.05 0.03 1 875 87 GLU HG3 H 2.05 0.03 1 876 87 GLU CG C 35.95 0.4 1 877 88 PHE H H 7.60 0.03 1 878 88 PHE N N 117.14 0.1 1 879 88 PHE HA H 4.36 0.03 1 880 88 PHE CA C 58.75 0.4 1 881 88 PHE HB2 H 2.88 0.03 2 882 88 PHE HB3 H 2.94 0.03 2 883 88 PHE CB C 39.05 0.4 1 884 88 PHE HD1 H 6.94 0.03 1 885 88 PHE HD2 H 6.94 0.03 1 886 88 PHE CD1 C 130.75 0.4 1 887 88 PHE CD2 C 130.75 0.4 1 888 88 PHE HE1 H 7.20 0.03 1 889 88 PHE HE2 H 7.20 0.03 1 890 88 PHE CE1 C 130.75 0.4 1 891 88 PHE CE2 C 130.75 0.4 1 892 88 PHE HZ H 7.20 0.03 1 893 88 PHE CZ C 128.85 0.4 1 894 89 PHE H H 7.64 0.03 1 895 89 PHE N N 117.74 0.1 1 896 89 PHE HA H 4.43 0.03 1 897 89 PHE CA C 58.05 0.4 1 898 89 PHE HB2 H 2.87 0.03 2 899 89 PHE HB3 H 3.17 0.03 2 900 89 PHE CB C 39.65 0.4 1 901 89 PHE HD1 H 7.23 0.03 1 902 89 PHE HD2 H 7.23 0.03 1 903 89 PHE CD1 C 131.15 0.4 1 904 89 PHE CD2 C 131.15 0.4 1 905 89 PHE HE1 H 7.18 0.03 1 906 89 PHE HE2 H 7.18 0.03 1 907 89 PHE HZ H 7.07 0.03 1 908 89 PHE CZ C 128.85 0.4 1 909 90 GLU H H 7.75 0.03 1 910 90 GLU N N 120.34 0.1 1 911 90 GLU HA H 4.15 0.03 1 912 90 GLU CA C 56.25 0.4 1 913 90 GLU HB2 H 1.78 0.03 2 914 90 GLU HB3 H 1.90 0.03 2 915 90 GLU CB C 29.95 0.4 1 916 90 GLU HG2 H 2.08 0.03 1 917 90 GLU HG3 H 2.08 0.03 1 918 90 GLU CG C 35.95 0.4 1 919 91 HIS H H 7.95 0.03 1 920 91 HIS N N 119.14 0.1 1 921 91 HIS HA H 4.62 0.03 1 922 91 HIS CA C 65.25 0.4 1 923 91 HIS HB2 H 3.07 0.03 2 924 91 HIS HB3 H 3.14 0.03 2 925 91 HIS CB C 29.95 0.4 1 926 92 GLU H H 8.14 0.03 1 928 92 GLU HA H 4.10 0.03 1 930 92 GLU HB2 H 1.89 0.03 2 931 92 GLU HB3 H 2.05 0.03 2 933 92 GLU HG2 H 2.20 0.03 1 934 92 GLU HG3 H 2.20 0.03 1 935 92 GLU CG C 36.35 0.4 1 stop_ save_